REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1w9m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFCFQCQETA KNTGCTVKGM CGKPEETANL QDLLIFVLRG IAIYGEKLKE DATA SEQUENCE LGQPDRSNDD FVLQGLFATI TNANWDDARF EAMISEGLAR RDKLRNAFLA DATA SEQUENCE VYKAKNGKDF SEPLPEAATW TGDSTAFAEK AKSVGILATE NEDVRSLREL DATA SEQUENCE LIIGLKGVAA YAEHAAVLGF RKTEIDEFML EALASTTKDL SVDEMVALVM DATA SEQUENCE KAGGMAVTTM ALLDEANTTT YGNPEITQVN IGVGKNPGIL ISGHDLKDMA DATA SEQUENCE ELLKQTEGTG VDVYTHGEML PANYYPAFKK YPHFVGNYGG SWWQQNPEFE DATA SEQUENCE SFNGPILLTT NCLVPLKKEN TYLDRLYTTG VVGYEGAKHI ADRPAGGAKD DATA SEQUENCE FSALIAQAKK CPPPVEIETG SIVGGFAHHQ VLALADKVVE AVKSGAIKRF DATA SEQUENCE VVMAGXDGRQ KSRSYYTEVA ENLPKDTVIL TAGCAKYRYN KLNLGDIGGI DATA SEQUENCE PRVLDAGQCN DSYSLAVIAL KLKEVFGLDD INDLPVSYDI AWYEQKAVAV DATA SEQUENCE LLALLFLGVK GIRLGPTLPA FLSPNVAKVL VENFNIKPIG TVQDDIAAMM DATA SEQUENCE AGK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.353 176.300 0.088 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 F N 1.460 121.342 119.950 -0.113 0.000 2.689 2 F HA 0.744 5.269 4.527 -0.003 0.000 0.332 2 F C -1.896 173.803 175.800 -0.168 0.000 1.209 2 F CA -0.600 57.313 58.000 -0.145 0.000 1.028 2 F CB 1.708 40.588 39.000 -0.200 0.000 1.291 2 F HN 1.045 nan 8.300 nan 0.000 0.500 3 C N 8.029 126.867 119.300 -0.771 0.000 2.701 3 C HA 0.736 5.194 4.460 -0.003 0.000 0.336 3 C C -0.642 174.098 174.990 -0.417 0.000 1.123 3 C CA -0.505 58.251 59.018 -0.437 0.000 1.326 3 C CB 0.779 28.393 27.740 -0.209 0.000 1.833 3 C HN 0.781 nan 8.230 nan 0.000 0.473 4 F N 4.157 123.952 119.950 -0.259 0.000 2.837 4 F HA 0.287 4.812 4.527 -0.003 0.000 0.328 4 F C 1.130 177.033 175.800 0.171 0.000 1.173 4 F CA -0.603 57.358 58.000 -0.066 0.000 1.160 4 F CB -1.409 37.606 39.000 0.025 0.000 1.115 4 F HN 0.729 nan 8.300 nan 0.000 0.512 5 Q N 1.054 121.040 119.800 0.309 0.000 2.472 5 Q HA 0.171 4.509 4.340 -0.003 0.000 0.208 5 Q C 0.840 176.976 176.000 0.226 0.000 0.958 5 Q CA 0.786 56.676 55.803 0.146 0.000 0.932 5 Q CB -0.191 28.534 28.738 -0.023 0.000 1.007 5 Q HN 0.495 nan 8.270 nan 0.000 0.508 6 C N -2.025 117.345 119.300 0.117 0.000 2.771 6 C HA 0.370 4.828 4.460 -0.003 0.000 0.333 6 C C 1.523 176.378 174.990 -0.224 0.000 1.267 6 C CA -0.782 58.147 59.018 -0.149 0.000 1.721 6 C CB 2.148 29.555 27.740 -0.555 0.000 2.222 6 C HN 0.385 nan 8.230 nan 0.000 0.485 7 Q N 0.582 119.893 119.800 -0.814 0.000 2.181 7 Q HA -0.143 4.195 4.340 -0.003 0.000 0.205 7 Q C 1.491 177.367 176.000 -0.207 0.000 0.980 7 Q CA 2.042 57.354 55.803 -0.819 0.000 0.862 7 Q CB -0.100 27.867 28.738 -1.286 0.000 0.905 7 Q HN 0.928 nan 8.270 nan 0.000 0.429 8 E N 0.482 120.647 120.200 -0.060 0.000 2.476 8 E HA 0.017 4.365 4.350 -0.003 0.000 0.191 8 E C 0.044 176.676 176.600 0.055 0.000 1.064 8 E CA -0.214 56.227 56.400 0.068 0.000 0.866 8 E CB 0.156 29.997 29.700 0.235 0.000 0.952 8 E HN 0.139 nan 8.360 nan 0.000 0.492 9 T N 0.943 115.521 114.554 0.039 0.000 2.946 9 T HA 0.100 4.448 4.350 -0.003 0.000 0.312 9 T C 0.198 174.929 174.700 0.050 0.000 1.066 9 T CA -0.271 61.860 62.100 0.051 0.000 1.138 9 T CB 0.439 69.365 68.868 0.096 0.000 1.014 9 T HN 0.186 nan 8.240 nan 0.000 0.544 10 A N 4.700 127.540 122.820 0.033 0.000 2.540 10 A HA 0.280 4.598 4.320 -0.003 0.000 0.239 10 A C 1.030 178.646 177.584 0.053 0.000 1.061 10 A CA 0.122 52.182 52.037 0.038 0.000 0.758 10 A CB -0.304 18.712 19.000 0.027 0.000 0.991 10 A HN 1.072 nan 8.150 nan 0.000 0.502 11 K N 0.914 121.344 120.400 0.050 0.000 3.048 11 K HA -0.279 4.039 4.320 -0.003 0.000 0.274 11 K C 0.344 176.983 176.600 0.065 0.000 1.098 11 K CA 0.910 57.230 56.287 0.054 0.000 0.807 11 K CB -1.620 30.916 32.500 0.059 0.000 1.217 11 K HN 1.022 nan 8.250 nan 0.000 0.477 12 N N -0.915 117.825 118.700 0.067 0.000 2.696 12 N HA -0.212 4.526 4.740 -0.003 0.000 0.249 12 N C 0.022 175.598 175.510 0.110 0.000 1.090 12 N CA 1.764 54.862 53.050 0.080 0.000 0.716 12 N CB -0.624 37.901 38.487 0.063 0.000 1.020 12 N HN 0.503 nan 8.380 nan 0.000 0.548 13 T N -2.757 111.882 114.554 0.141 0.000 3.250 13 T HA 0.527 4.875 4.350 -0.003 0.000 0.265 13 T C 0.433 175.314 174.700 0.301 0.000 0.973 13 T CA 0.322 62.553 62.100 0.218 0.000 1.040 13 T CB 1.277 70.252 68.868 0.178 0.000 1.167 13 T HN 0.519 nan 8.240 nan 0.000 0.471 14 G N 0.100 108.977 108.800 0.129 0.000 2.378 14 G HA2 0.356 4.314 3.960 -0.003 0.000 0.302 14 G HA3 0.356 4.314 3.960 -0.003 0.000 0.302 14 G C -1.185 173.593 174.900 -0.205 0.000 1.669 14 G CA -0.916 44.078 45.100 -0.178 0.000 0.920 14 G HN 0.321 nan 8.290 nan 0.000 0.697 15 C N 2.211 121.319 119.300 -0.319 0.000 2.373 15 C HA 0.593 5.051 4.460 -0.003 0.000 0.354 15 C C 1.856 176.737 174.990 -0.180 0.000 1.249 15 C CA 0.351 59.266 59.018 -0.171 0.000 1.784 15 C CB -0.140 27.532 27.740 -0.113 0.000 2.408 15 C HN 0.975 nan 8.230 nan 0.000 0.542 16 T N -0.609 113.921 114.554 -0.039 0.000 2.971 16 T HA 0.099 4.447 4.350 -0.003 0.000 0.252 16 T C 0.935 175.652 174.700 0.029 0.000 1.022 16 T CA 0.378 62.501 62.100 0.038 0.000 0.980 16 T CB 0.073 69.006 68.868 0.108 0.000 1.044 16 T HN 0.410 nan 8.240 nan 0.000 0.501 17 V N -0.171 119.753 119.914 0.016 0.000 2.948 17 V HA 0.489 4.607 4.120 -0.003 0.000 0.234 17 V C 0.232 176.337 176.094 0.018 0.000 1.205 17 V CA 0.195 62.506 62.300 0.020 0.000 1.234 17 V CB 0.642 32.480 31.823 0.024 0.000 1.020 17 V HN 0.387 nan 8.190 nan 0.000 0.491 18 K N 0.079 120.492 120.400 0.022 0.000 2.525 18 K HA 0.543 4.861 4.320 -0.003 0.000 0.254 18 K C -0.244 176.383 176.600 0.044 0.000 0.934 18 K CA -0.278 56.032 56.287 0.038 0.000 0.802 18 K CB 2.011 34.540 32.500 0.049 0.000 1.295 18 K HN 0.310 nan 8.250 nan 0.000 0.433 19 G N 2.819 111.657 108.800 0.063 0.000 2.544 19 G HA2 0.068 4.026 3.960 -0.003 0.000 0.242 19 G HA3 0.068 4.026 3.960 -0.003 0.000 0.242 19 G C 0.977 175.942 174.900 0.107 0.000 1.247 19 G CA -0.490 44.652 45.100 0.070 0.000 0.840 19 G HN 0.607 nan 8.290 nan 0.000 0.578 20 M N 1.647 121.306 119.600 0.098 0.000 2.279 20 M HA -0.102 4.376 4.480 -0.003 0.000 0.264 20 M C 2.595 179.009 176.300 0.190 0.000 1.062 20 M CA 0.917 56.290 55.300 0.121 0.000 1.099 20 M CB -1.566 31.095 32.600 0.103 0.000 1.394 20 M HN 0.789 nan 8.290 nan 0.000 0.426 21 C N -1.429 118.021 119.300 0.249 0.000 2.456 21 C HA 0.454 4.912 4.460 -0.003 0.000 0.279 21 C C 1.872 177.119 174.990 0.428 0.000 1.427 21 C CA 0.352 59.602 59.018 0.387 0.000 1.778 21 C CB -1.130 26.863 27.740 0.423 0.000 1.842 21 C HN 0.716 nan 8.230 nan 0.000 0.531 22 G N 0.306 109.301 108.800 0.325 0.000 2.231 22 G HA2 -0.199 3.759 3.960 -0.003 0.000 0.206 22 G HA3 -0.199 3.759 3.960 -0.003 0.000 0.206 22 G C 0.078 175.230 174.900 0.419 0.000 0.996 22 G CA 0.124 45.391 45.100 0.279 0.000 0.645 22 G HN 0.741 nan 8.290 nan 0.000 0.498 23 K N 2.389 123.078 120.400 0.481 0.000 2.402 23 K HA 0.411 4.729 4.320 -0.003 0.000 0.285 23 K C -1.964 174.740 176.600 0.173 0.000 1.054 23 K CA -1.234 55.265 56.287 0.353 0.000 1.001 23 K CB 0.867 33.408 32.500 0.068 0.000 0.946 23 K HN 0.159 nan 8.250 nan 0.000 0.473 24 P HA 0.040 nan 4.420 nan 0.000 0.276 24 P C 0.056 177.375 177.300 0.032 0.000 1.252 24 P CA -0.254 62.896 63.100 0.083 0.000 0.802 24 P CB 0.950 32.699 31.700 0.082 0.000 1.035 25 E N 1.005 121.215 120.200 0.017 0.000 2.086 25 E HA -0.303 4.045 4.350 -0.003 0.000 0.205 25 E C 1.431 178.019 176.600 -0.020 0.000 1.027 25 E CA 2.176 58.572 56.400 -0.006 0.000 0.830 25 E CB -0.490 29.211 29.700 0.001 0.000 0.751 25 E HN 0.390 nan 8.360 nan 0.000 0.456 26 E N -0.641 119.558 120.200 -0.002 0.000 2.077 26 E HA -0.116 4.232 4.350 -0.003 0.000 0.193 26 E C 2.174 178.755 176.600 -0.032 0.000 0.989 26 E CA 1.798 58.196 56.400 -0.004 0.000 0.800 26 E CB -0.405 29.308 29.700 0.023 0.000 0.746 26 E HN 0.300 nan 8.360 nan 0.000 0.452 27 T N 0.437 114.973 114.554 -0.031 0.000 2.737 27 T HA -0.123 4.225 4.350 -0.003 0.000 0.265 27 T C 1.967 176.516 174.700 -0.251 0.000 1.038 27 T CA 1.269 63.303 62.100 -0.109 0.000 1.144 27 T CB -0.404 68.449 68.868 -0.025 0.000 0.866 27 T HN 0.279 nan 8.240 nan 0.000 0.434 28 A N 2.543 125.261 122.820 -0.169 0.000 1.883 28 A HA -0.190 4.128 4.320 -0.003 0.000 0.217 28 A C 2.253 179.716 177.584 -0.202 0.000 1.186 28 A CA 1.716 53.636 52.037 -0.194 0.000 0.624 28 A CB -0.676 18.250 19.000 -0.123 0.000 0.822 28 A HN 0.387 nan 8.150 nan 0.000 0.444 29 N N 0.054 118.665 118.700 -0.148 0.000 2.142 29 N HA -0.051 4.687 4.740 -0.003 0.000 0.186 29 N C 1.623 177.030 175.510 -0.171 0.000 1.023 29 N CA 1.183 54.150 53.050 -0.139 0.000 0.852 29 N CB -0.535 37.895 38.487 -0.095 0.000 0.998 29 N HN 0.497 nan 8.380 nan 0.000 0.424 30 L N 1.151 122.269 121.223 -0.176 0.000 2.079 30 L HA -0.191 4.147 4.340 -0.003 0.000 0.210 30 L C 2.308 178.995 176.870 -0.306 0.000 1.081 30 L CA 1.186 55.921 54.840 -0.175 0.000 0.752 30 L CB -0.359 41.649 42.059 -0.085 0.000 0.896 30 L HN 0.237 nan 8.230 nan 0.000 0.433 31 Q N -0.366 119.122 119.800 -0.519 0.000 2.084 31 Q HA -0.216 4.122 4.340 -0.003 0.000 0.202 31 Q C 1.790 177.647 176.000 -0.237 0.000 0.978 31 Q CA 1.489 56.988 55.803 -0.506 0.000 0.844 31 Q CB -0.122 28.270 28.738 -0.576 0.000 0.898 31 Q HN 0.493 nan 8.270 nan 0.000 0.426 32 D N 0.687 120.964 120.400 -0.205 0.000 2.117 32 D HA -0.148 4.490 4.640 -0.003 0.000 0.197 32 D C 1.838 178.070 176.300 -0.113 0.000 0.987 32 D CA 0.756 54.673 54.000 -0.139 0.000 0.829 32 D CB -0.115 40.597 40.800 -0.148 0.000 0.961 32 D HN 0.108 nan 8.370 nan 0.000 0.460 33 L N 0.644 121.773 121.223 -0.156 0.000 2.093 33 L HA -0.091 4.247 4.340 -0.003 0.000 0.208 33 L C 2.060 178.924 176.870 -0.009 0.000 1.085 33 L CA 1.107 55.859 54.840 -0.147 0.000 0.755 33 L CB -0.575 41.339 42.059 -0.242 0.000 0.904 33 L HN -0.007 nan 8.230 nan 0.000 0.435 34 L N -0.744 120.463 121.223 -0.025 0.000 2.046 34 L HA -0.164 4.174 4.340 -0.003 0.000 0.208 34 L C 2.295 179.198 176.870 0.054 0.000 1.077 34 L CA 1.697 56.563 54.840 0.044 0.000 0.747 34 L CB -0.618 41.495 42.059 0.089 0.000 0.896 34 L HN 0.203 nan 8.230 nan 0.000 0.432 35 I N -0.813 119.771 120.570 0.023 0.000 2.286 35 I HA -0.277 3.891 4.170 -0.003 0.000 0.248 35 I C 2.507 178.662 176.117 0.064 0.000 1.115 35 I CA 1.343 62.654 61.300 0.019 0.000 1.392 35 I CB -1.502 36.490 38.000 -0.014 0.000 1.065 35 I HN 0.318 nan 8.210 nan 0.000 0.418 36 F N 1.877 121.778 119.950 -0.080 0.000 2.095 36 F HA -0.229 4.296 4.527 -0.003 0.000 0.298 36 F C 2.440 178.223 175.800 -0.028 0.000 1.104 36 F CA 1.677 59.631 58.000 -0.076 0.000 1.232 36 F CB -0.420 38.503 39.000 -0.129 0.000 0.987 36 F HN -0.163 nan 8.300 nan 0.000 0.475 37 V N 0.840 120.798 119.914 0.074 0.000 2.427 37 V HA -0.293 3.825 4.120 -0.003 0.000 0.248 37 V C 2.491 178.583 176.094 -0.004 0.000 1.051 37 V CA 1.841 64.143 62.300 0.003 0.000 1.048 37 V CB -0.716 31.184 31.823 0.129 0.000 0.666 37 V HN 0.402 nan 8.190 nan 0.000 0.456 38 L N -0.533 120.712 121.223 0.036 0.000 2.083 38 L HA -0.185 4.153 4.340 -0.003 0.000 0.209 38 L C 2.771 179.615 176.870 -0.044 0.000 1.083 38 L CA 1.592 56.452 54.840 0.034 0.000 0.752 38 L CB -0.610 41.460 42.059 0.018 0.000 0.899 38 L HN 0.263 nan 8.230 nan 0.000 0.433 39 R N -0.141 120.298 120.500 -0.101 0.000 2.096 39 R HA -0.112 4.226 4.340 -0.003 0.000 0.235 39 R C 2.396 178.575 176.300 -0.202 0.000 1.127 39 R CA 1.246 57.254 56.100 -0.153 0.000 0.968 39 R CB -0.685 29.515 30.300 -0.167 0.000 0.861 39 R HN 0.435 nan 8.270 nan 0.000 0.440 40 G N 1.277 109.935 108.800 -0.237 0.000 2.418 40 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.217 40 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.217 40 G C 1.462 176.312 174.900 -0.083 0.000 1.158 40 G CA 0.502 45.474 45.100 -0.213 0.000 0.771 40 G HN 0.148 nan 8.290 nan 0.000 0.545 41 I N 1.438 122.001 120.570 -0.013 0.000 2.208 41 I HA -0.228 3.940 4.170 -0.003 0.000 0.245 41 I C 3.302 179.413 176.117 -0.010 0.000 1.097 41 I CA 1.056 62.382 61.300 0.043 0.000 1.363 41 I CB -0.231 37.807 38.000 0.063 0.000 1.051 41 I HN 0.254 nan 8.210 nan 0.000 0.413 42 A N 0.968 123.746 122.820 -0.070 0.000 1.902 42 A HA -0.184 4.134 4.320 -0.003 0.000 0.217 42 A C 2.289 179.770 177.584 -0.171 0.000 1.181 42 A CA 1.499 53.473 52.037 -0.105 0.000 0.623 42 A CB -0.814 18.112 19.000 -0.124 0.000 0.818 42 A HN 0.375 nan 8.150 nan 0.000 0.443 43 I N -1.840 118.567 120.570 -0.271 0.000 2.163 43 I HA -0.313 3.855 4.170 -0.003 0.000 0.243 43 I C 2.384 178.200 176.117 -0.501 0.000 1.085 43 I CA 1.656 62.702 61.300 -0.422 0.000 1.347 43 I CB -0.403 37.247 38.000 -0.584 0.000 1.044 43 I HN 0.423 nan 8.210 nan 0.000 0.408 44 Y N 0.391 120.516 120.300 -0.292 0.000 2.263 44 Y HA -0.040 4.508 4.550 -0.003 0.000 0.292 44 Y C 2.584 178.342 175.900 -0.236 0.000 1.130 44 Y CA 1.094 58.969 58.100 -0.374 0.000 1.179 44 Y CB -1.253 37.051 38.460 -0.259 0.000 0.998 44 Y HN 0.092 nan 8.280 nan 0.000 0.532 45 G N -0.380 108.418 108.800 -0.003 0.000 2.432 45 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.219 45 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.219 45 G C 1.572 176.454 174.900 -0.030 0.000 1.135 45 G CA 0.991 46.089 45.100 -0.003 0.000 0.767 45 G HN 0.460 nan 8.290 nan 0.000 0.550 46 E N 0.411 120.564 120.200 -0.079 0.000 2.047 46 E HA -0.090 4.258 4.350 -0.003 0.000 0.191 46 E C 2.356 178.916 176.600 -0.066 0.000 0.987 46 E CA 0.858 57.215 56.400 -0.071 0.000 0.799 46 E CB -0.093 29.546 29.700 -0.103 0.000 0.752 46 E HN 0.355 nan 8.360 nan 0.000 0.449 47 K N 0.266 120.577 120.400 -0.149 0.000 2.097 47 K HA -0.134 4.184 4.320 -0.003 0.000 0.206 47 K C 2.274 178.910 176.600 0.060 0.000 1.049 47 K CA 1.119 57.333 56.287 -0.121 0.000 0.933 47 K CB -0.103 32.090 32.500 -0.511 0.000 0.717 47 K HN 0.205 nan 8.250 nan 0.000 0.442 48 L N 0.912 122.179 121.223 0.073 0.000 2.056 48 L HA -0.204 4.134 4.340 -0.003 0.000 0.207 48 L C 2.481 179.406 176.870 0.091 0.000 1.078 48 L CA 1.101 56.026 54.840 0.142 0.000 0.749 48 L CB -0.317 41.814 42.059 0.121 0.000 0.901 48 L HN 0.082 nan 8.230 nan 0.000 0.433 49 K N 0.769 121.202 120.400 0.054 0.000 2.063 49 K HA -0.210 4.108 4.320 -0.003 0.000 0.208 49 K C 1.836 178.468 176.600 0.053 0.000 1.048 49 K CA 1.633 57.947 56.287 0.046 0.000 0.928 49 K CB -0.146 32.372 32.500 0.031 0.000 0.713 49 K HN 0.329 nan 8.250 nan 0.000 0.442 50 E N 0.130 120.364 120.200 0.057 0.000 2.153 50 E HA -0.158 4.190 4.350 -0.003 0.000 0.194 50 E C 1.794 178.443 176.600 0.083 0.000 0.988 50 E CA 1.123 57.563 56.400 0.066 0.000 0.811 50 E CB -0.148 29.593 29.700 0.067 0.000 0.746 50 E HN 0.326 nan 8.360 nan 0.000 0.466 51 L N -0.120 121.168 121.223 0.109 0.000 2.610 51 L HA 0.068 4.406 4.340 -0.003 0.000 0.232 51 L C 1.345 178.255 176.870 0.066 0.000 1.149 51 L CA 0.443 55.345 54.840 0.103 0.000 0.872 51 L CB -0.033 42.117 42.059 0.151 0.000 0.992 51 L HN 0.299 nan 8.230 nan 0.000 0.447 52 G N -0.186 108.649 108.800 0.059 0.000 2.141 52 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.242 52 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.242 52 G C 0.292 175.217 174.900 0.040 0.000 0.982 52 G CA -0.233 44.892 45.100 0.042 0.000 0.662 52 G HN 0.455 nan 8.290 nan 0.000 0.527 53 Q N 0.422 120.253 119.800 0.052 0.000 3.075 53 Q HA 0.211 4.549 4.340 -0.003 0.000 0.318 53 Q C -2.679 173.350 176.000 0.049 0.000 0.907 53 Q CA -1.462 54.368 55.803 0.045 0.000 0.882 53 Q CB 2.341 31.106 28.738 0.046 0.000 1.386 53 Q HN 0.454 nan 8.270 nan 0.000 0.408 54 P HA 0.025 nan 4.420 nan 0.000 0.271 54 P C -0.564 176.755 177.300 0.032 0.000 1.218 54 P CA 0.132 63.255 63.100 0.038 0.000 0.780 54 P CB 1.115 32.835 31.700 0.033 0.000 0.901 55 D N 2.738 123.157 120.400 0.032 0.000 2.481 55 D HA 0.156 4.794 4.640 -0.003 0.000 0.246 55 D C 0.343 176.658 176.300 0.024 0.000 1.109 55 D CA -0.502 53.513 54.000 0.025 0.000 0.845 55 D CB 0.933 41.747 40.800 0.023 0.000 1.160 55 D HN 0.125 nan 8.370 nan 0.000 0.534 56 R N 1.913 122.427 120.500 0.023 0.000 2.468 56 R HA 0.065 4.403 4.340 -0.003 0.000 0.280 56 R C 1.426 177.744 176.300 0.030 0.000 0.963 56 R CA 0.027 56.144 56.100 0.028 0.000 1.083 56 R CB 0.238 30.554 30.300 0.027 0.000 1.200 56 R HN 0.431 nan 8.270 nan 0.000 0.541 57 S N 0.198 115.911 115.700 0.021 0.000 2.515 57 S HA -0.009 4.459 4.470 -0.003 0.000 0.231 57 S C 1.058 175.676 174.600 0.030 0.000 0.987 57 S CA 0.553 58.764 58.200 0.018 0.000 0.936 57 S CB -0.027 63.172 63.200 -0.000 0.000 0.766 57 S HN 0.209 nan 8.310 nan 0.000 0.528 58 N N 1.222 119.949 118.700 0.044 0.000 2.230 58 N HA 0.114 4.852 4.740 -0.003 0.000 0.202 58 N C -0.016 175.577 175.510 0.138 0.000 1.119 58 N CA 0.213 53.318 53.050 0.091 0.000 0.851 58 N CB 0.133 38.665 38.487 0.075 0.000 0.990 58 N HN 0.335 nan 8.380 nan 0.000 0.497 59 D N 1.727 122.182 120.400 0.091 0.000 2.106 59 D HA -0.154 4.484 4.640 -0.003 0.000 0.191 59 D C 1.242 177.598 176.300 0.093 0.000 0.997 59 D CA 1.318 55.367 54.000 0.081 0.000 0.834 59 D CB 0.025 40.861 40.800 0.060 0.000 0.956 59 D HN 0.192 nan 8.370 nan 0.000 0.448 60 D N -0.630 119.832 120.400 0.103 0.000 2.149 60 D HA -0.104 4.534 4.640 -0.003 0.000 0.201 60 D C 1.894 178.256 176.300 0.104 0.000 0.972 60 D CA 0.207 54.262 54.000 0.092 0.000 0.835 60 D CB -0.397 40.455 40.800 0.087 0.000 0.966 60 D HN 0.185 nan 8.370 nan 0.000 0.476 61 F N 1.636 121.596 119.950 0.018 0.000 2.126 61 F HA -0.236 4.289 4.527 -0.003 0.000 0.299 61 F C 2.145 177.955 175.800 0.017 0.000 1.096 61 F CA 1.100 59.109 58.000 0.015 0.000 1.255 61 F CB -0.196 38.810 39.000 0.011 0.000 0.997 61 F HN -0.229 nan 8.300 nan 0.000 0.479 62 V N 0.919 120.895 119.914 0.103 0.000 2.295 62 V HA -0.315 3.803 4.120 -0.003 0.000 0.246 62 V C 2.481 178.532 176.094 -0.071 0.000 1.049 62 V CA 2.030 64.330 62.300 0.000 0.000 1.024 62 V CB -0.749 31.117 31.823 0.071 0.000 0.648 62 V HN 0.389 nan 8.190 nan 0.000 0.447 63 L N -0.592 120.616 121.223 -0.025 0.000 2.012 63 L HA -0.266 4.072 4.340 -0.003 0.000 0.210 63 L C 2.674 179.540 176.870 -0.007 0.000 1.073 63 L CA 1.829 56.658 54.840 -0.018 0.000 0.748 63 L CB -0.711 41.356 42.059 0.013 0.000 0.891 63 L HN 0.369 nan 8.230 nan 0.000 0.431 64 Q N -0.300 119.467 119.800 -0.055 0.000 2.119 64 Q HA -0.121 4.217 4.340 -0.003 0.000 0.201 64 Q C 2.327 178.235 176.000 -0.154 0.000 0.972 64 Q CA 1.312 57.071 55.803 -0.074 0.000 0.847 64 Q CB -0.322 28.339 28.738 -0.128 0.000 0.903 64 Q HN 0.616 nan 8.270 nan 0.000 0.433 65 G N 0.868 109.477 108.800 -0.318 0.000 2.418 65 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.217 65 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.217 65 G C 1.396 176.239 174.900 -0.095 0.000 1.158 65 G CA 0.439 45.358 45.100 -0.302 0.000 0.771 65 G HN 0.159 nan 8.290 nan 0.000 0.545 66 L N -0.684 120.496 121.223 -0.072 0.000 2.017 66 L HA -0.016 4.323 4.340 -0.003 0.000 0.208 66 L C 2.588 179.488 176.870 0.050 0.000 1.073 66 L CA 0.810 55.633 54.840 -0.028 0.000 0.745 66 L CB -0.450 41.574 42.059 -0.058 0.000 0.894 66 L HN 0.138 nan 8.230 nan 0.000 0.432 67 F N 1.157 121.036 119.950 -0.118 0.000 2.161 67 F HA -0.213 4.312 4.527 -0.004 0.000 0.300 67 F C 2.434 178.189 175.800 -0.076 0.000 1.089 67 F CA 1.068 59.001 58.000 -0.111 0.000 1.282 67 F CB -0.676 38.247 39.000 -0.129 0.000 1.010 67 F HN 0.031 nan 8.300 nan 0.000 0.485 68 A N -0.810 122.066 122.820 0.095 0.000 2.125 68 A HA -0.149 4.169 4.320 -0.003 0.000 0.219 68 A C 1.962 179.658 177.584 0.187 0.000 1.156 68 A CA 1.914 53.969 52.037 0.030 0.000 0.671 68 A CB -1.294 17.656 19.000 -0.082 0.000 0.794 68 A HN 0.466 nan 8.150 nan 0.000 0.459 69 T N -2.708 111.926 114.554 0.134 0.000 3.086 69 T HA 0.404 4.752 4.350 -0.003 0.000 0.250 69 T C 0.533 175.208 174.700 -0.041 0.000 1.074 69 T CA -0.334 61.780 62.100 0.023 0.000 0.988 69 T CB -0.514 68.331 68.868 -0.038 0.000 0.988 69 T HN 0.262 nan 8.240 nan 0.000 0.530 70 I N 2.873 123.453 120.570 0.017 0.000 2.836 70 I HA 0.076 4.244 4.170 -0.003 0.000 0.285 70 I C 0.601 176.672 176.117 -0.076 0.000 1.174 70 I CA -0.388 60.903 61.300 -0.014 0.000 1.405 70 I CB 0.641 38.692 38.000 0.084 0.000 1.385 70 I HN 0.127 nan 8.210 nan 0.000 0.594 71 T N 6.069 120.552 114.554 -0.118 0.000 2.905 71 T HA -0.066 4.282 4.350 -0.003 0.000 0.299 71 T C 0.693 175.346 174.700 -0.079 0.000 1.024 71 T CA 0.250 62.262 62.100 -0.147 0.000 1.151 71 T CB -0.176 68.548 68.868 -0.239 0.000 0.987 71 T HN 0.709 nan 8.240 nan 0.000 0.535 72 N N 0.049 118.686 118.700 -0.104 0.000 2.741 72 N HA -0.231 4.507 4.740 -0.003 0.000 0.251 72 N C 0.839 176.411 175.510 0.103 0.000 1.112 72 N CA 0.941 54.069 53.050 0.130 0.000 0.750 72 N CB -1.354 37.260 38.487 0.211 0.000 1.119 72 N HN 0.773 nan 8.380 nan 0.000 0.561 73 A N -0.502 122.259 122.820 -0.097 0.000 1.887 73 A HA 0.135 4.453 4.320 -0.003 0.000 0.210 73 A C 0.917 178.465 177.584 -0.060 0.000 1.221 73 A CA 1.068 53.089 52.037 -0.026 0.000 0.635 73 A CB 0.352 19.339 19.000 -0.022 0.000 0.881 73 A HN 0.277 nan 8.150 nan 0.000 0.456 74 N N -2.034 116.533 118.700 -0.222 0.000 2.425 74 N HA 0.275 5.013 4.740 -0.003 0.000 0.289 74 N C -1.548 173.907 175.510 -0.092 0.000 1.074 74 N CA -0.469 52.541 53.050 -0.068 0.000 0.905 74 N CB 1.070 39.484 38.487 -0.122 0.000 1.586 74 N HN 0.267 nan 8.380 nan 0.000 0.490 75 W N 0.431 121.869 121.300 0.230 0.000 3.008 75 W HA 0.285 4.943 4.660 -0.004 0.000 0.355 75 W C 0.230 176.812 176.519 0.104 0.000 1.095 75 W CA -0.396 57.059 57.345 0.183 0.000 1.738 75 W CB 0.657 30.200 29.460 0.138 0.000 1.091 75 W HN 0.385 nan 8.180 nan 0.000 0.574 76 D N 0.827 121.375 120.400 0.248 0.000 2.428 76 D HA 0.036 4.674 4.640 -0.003 0.000 0.221 76 D C 0.939 177.332 176.300 0.154 0.000 1.123 76 D CA 0.243 54.307 54.000 0.106 0.000 0.869 76 D CB 0.817 41.614 40.800 -0.005 0.000 1.032 76 D HN -0.111 nan 8.370 nan 0.000 0.506 77 D N 2.767 123.285 120.400 0.197 0.000 2.182 77 D HA -0.156 4.482 4.640 -0.003 0.000 0.201 77 D C 1.773 178.183 176.300 0.184 0.000 0.986 77 D CA 1.102 55.254 54.000 0.254 0.000 0.847 77 D CB 0.060 40.957 40.800 0.162 0.000 0.942 77 D HN 0.552 nan 8.370 nan 0.000 0.467 78 A N 0.841 123.713 122.820 0.086 0.000 1.969 78 A HA -0.152 4.166 4.320 -0.003 0.000 0.218 78 A C 2.142 179.735 177.584 0.016 0.000 1.169 78 A CA 0.913 52.984 52.037 0.056 0.000 0.635 78 A CB -0.171 18.841 19.000 0.020 0.000 0.810 78 A HN 0.031 nan 8.150 nan 0.000 0.445 79 R N -1.189 119.259 120.500 -0.087 0.000 2.081 79 R HA -0.095 4.243 4.340 -0.003 0.000 0.235 79 R C 1.780 177.931 176.300 -0.250 0.000 1.131 79 R CA 1.393 57.352 56.100 -0.235 0.000 0.960 79 R CB -0.874 29.165 30.300 -0.435 0.000 0.856 79 R HN 0.601 nan 8.270 nan 0.000 0.436 80 F N 1.469 121.430 119.950 0.018 0.000 2.146 80 F HA -0.092 4.433 4.527 -0.003 0.000 0.298 80 F C 2.404 178.262 175.800 0.097 0.000 1.096 80 F CA 1.131 59.146 58.000 0.025 0.000 1.275 80 F CB -0.425 38.578 39.000 0.005 0.000 1.008 80 F HN 0.080 nan 8.300 nan 0.000 0.480 81 E N 0.147 120.535 120.200 0.314 0.000 2.085 81 E HA -0.220 4.128 4.350 -0.003 0.000 0.194 81 E C 2.431 179.242 176.600 0.352 0.000 0.994 81 E CA 1.085 57.741 56.400 0.428 0.000 0.801 81 E CB -0.386 29.517 29.700 0.338 0.000 0.743 81 E HN 0.377 nan 8.360 nan 0.000 0.453 82 A N 1.111 124.044 122.820 0.189 0.000 1.902 82 A HA -0.189 4.129 4.320 -0.003 0.000 0.217 82 A C 2.162 179.854 177.584 0.180 0.000 1.181 82 A CA 1.407 53.533 52.037 0.148 0.000 0.623 82 A CB -0.435 18.605 19.000 0.067 0.000 0.818 82 A HN 0.142 nan 8.150 nan 0.000 0.443 83 M N -0.878 118.814 119.600 0.154 0.000 2.175 83 M HA -0.062 4.416 4.480 -0.003 0.000 0.264 83 M C 2.043 178.527 176.300 0.306 0.000 1.063 83 M CA 1.309 56.749 55.300 0.233 0.000 1.119 83 M CB -0.474 32.163 32.600 0.062 0.000 1.377 83 M HN 0.402 nan 8.290 nan 0.000 0.415 84 I N -0.605 120.088 120.570 0.204 0.000 2.179 84 I HA -0.261 3.907 4.170 -0.003 0.000 0.242 84 I C 2.482 178.690 176.117 0.153 0.000 1.088 84 I CA 1.143 62.491 61.300 0.079 0.000 1.357 84 I CB -0.389 37.441 38.000 -0.285 0.000 1.051 84 I HN 0.189 nan 8.210 nan 0.000 0.409 85 S N -0.006 115.868 115.700 0.290 0.000 2.368 85 S HA -0.259 4.209 4.470 -0.003 0.000 0.225 85 S C 1.981 176.667 174.600 0.142 0.000 1.030 85 S CA 1.627 60.005 58.200 0.297 0.000 0.999 85 S CB -0.307 63.068 63.200 0.292 0.000 0.844 85 S HN 0.477 nan 8.310 nan 0.000 0.459 86 E N 0.660 120.934 120.200 0.123 0.000 2.106 86 E HA -0.096 4.252 4.350 -0.003 0.000 0.192 86 E C 2.198 178.688 176.600 -0.185 0.000 0.984 86 E CA 0.985 57.377 56.400 -0.013 0.000 0.806 86 E CB -0.431 29.299 29.700 0.050 0.000 0.750 86 E HN 0.502 nan 8.360 nan 0.000 0.458 87 G N 1.350 110.136 108.800 -0.023 0.000 2.418 87 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.217 87 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.217 87 G C 1.576 176.455 174.900 -0.036 0.000 1.158 87 G CA 0.733 45.800 45.100 -0.055 0.000 0.771 87 G HN 0.208 nan 8.290 nan 0.000 0.545 88 L N 0.621 121.866 121.223 0.036 0.000 2.046 88 L HA -0.079 4.259 4.340 -0.003 0.000 0.208 88 L C 3.408 180.262 176.870 -0.027 0.000 1.077 88 L CA 1.078 55.939 54.840 0.035 0.000 0.747 88 L CB -0.377 41.730 42.059 0.080 0.000 0.896 88 L HN 0.313 nan 8.230 nan 0.000 0.432 89 A N 0.054 122.843 122.820 -0.052 0.000 1.898 89 A HA -0.188 4.130 4.320 -0.003 0.000 0.216 89 A C 2.375 179.887 177.584 -0.120 0.000 1.181 89 A CA 1.388 53.378 52.037 -0.078 0.000 0.620 89 A CB -0.424 18.533 19.000 -0.072 0.000 0.819 89 A HN 0.314 nan 8.150 nan 0.000 0.442 90 R N -0.981 119.405 120.500 -0.189 0.000 2.081 90 R HA -0.087 4.251 4.340 -0.003 0.000 0.235 90 R C 2.520 178.741 176.300 -0.132 0.000 1.131 90 R CA 1.394 57.369 56.100 -0.208 0.000 0.960 90 R CB -0.317 29.756 30.300 -0.380 0.000 0.856 90 R HN 0.552 nan 8.270 nan 0.000 0.436 91 R N 0.984 121.427 120.500 -0.095 0.000 2.073 91 R HA -0.161 4.177 4.340 -0.003 0.000 0.234 91 R C 1.099 177.328 176.300 -0.118 0.000 1.134 91 R CA 2.038 58.117 56.100 -0.035 0.000 0.952 91 R CB -0.106 30.214 30.300 0.034 0.000 0.850 91 R HN 0.132 nan 8.270 nan 0.000 0.433 92 D N 0.248 120.579 120.400 -0.115 0.000 2.178 92 D HA -0.105 4.533 4.640 -0.003 0.000 0.202 92 D C 1.706 177.901 176.300 -0.175 0.000 0.974 92 D CA 1.056 54.961 54.000 -0.159 0.000 0.841 92 D CB 0.003 40.743 40.800 -0.101 0.000 0.953 92 D HN 0.265 nan 8.370 nan 0.000 0.478 93 K N 0.131 120.450 120.400 -0.135 0.000 2.026 93 K HA -0.046 4.272 4.320 -0.003 0.000 0.208 93 K C 2.221 178.744 176.600 -0.128 0.000 1.048 93 K CA 0.604 56.822 56.287 -0.114 0.000 0.929 93 K CB -0.128 32.318 32.500 -0.091 0.000 0.713 93 K HN 0.148 nan 8.250 nan 0.000 0.439 94 L N 0.485 121.625 121.223 -0.139 0.000 2.046 94 L HA -0.191 4.147 4.340 -0.003 0.000 0.208 94 L C 2.738 179.452 176.870 -0.259 0.000 1.077 94 L CA 1.158 55.925 54.840 -0.121 0.000 0.747 94 L CB -0.402 41.630 42.059 -0.044 0.000 0.896 94 L HN 0.237 nan 8.230 nan 0.000 0.432 95 R N 0.409 120.540 120.500 -0.614 0.000 2.083 95 R HA -0.192 4.146 4.340 -0.003 0.000 0.237 95 R C 2.073 178.181 176.300 -0.321 0.000 1.137 95 R CA 1.941 57.479 56.100 -0.938 0.000 0.951 95 R CB -0.138 29.541 30.300 -1.034 0.000 0.851 95 R HN 0.379 nan 8.270 nan 0.000 0.434 96 N N 0.471 119.039 118.700 -0.221 0.000 2.166 96 N HA -0.127 4.611 4.740 -0.003 0.000 0.186 96 N C 1.572 177.033 175.510 -0.083 0.000 1.019 96 N CA 1.441 54.419 53.050 -0.121 0.000 0.856 96 N CB -0.340 38.088 38.487 -0.098 0.000 0.993 96 N HN 0.358 nan 8.380 nan 0.000 0.426 97 A N 0.630 123.411 122.820 -0.064 0.000 1.898 97 A HA -0.118 4.200 4.320 -0.003 0.000 0.216 97 A C 2.092 179.681 177.584 0.007 0.000 1.181 97 A CA 0.904 52.928 52.037 -0.022 0.000 0.620 97 A CB -0.912 18.086 19.000 -0.004 0.000 0.819 97 A HN 0.295 nan 8.150 nan 0.000 0.442 98 F N 0.838 120.730 119.950 -0.096 0.000 2.102 98 F HA -0.146 4.379 4.527 -0.003 0.000 0.298 98 F C 1.845 177.628 175.800 -0.030 0.000 1.105 98 F CA 1.694 59.661 58.000 -0.056 0.000 1.239 98 F CB -0.427 38.532 39.000 -0.067 0.000 0.991 98 F HN 0.139 nan 8.300 nan 0.000 0.474 99 L N 0.153 121.165 121.223 -0.353 0.000 2.042 99 L HA -0.237 4.101 4.340 -0.003 0.000 0.210 99 L C 2.822 179.564 176.870 -0.213 0.000 1.076 99 L CA 1.349 55.977 54.840 -0.352 0.000 0.749 99 L CB -1.305 40.684 42.059 -0.116 0.000 0.893 99 L HN 0.304 nan 8.230 nan 0.000 0.432 100 A N -0.525 122.212 122.820 -0.138 0.000 1.898 100 A HA -0.103 4.215 4.320 -0.003 0.000 0.216 100 A C 2.305 179.840 177.584 -0.083 0.000 1.181 100 A CA 1.498 53.487 52.037 -0.079 0.000 0.620 100 A CB -0.673 18.294 19.000 -0.054 0.000 0.819 100 A HN 0.189 nan 8.150 nan 0.000 0.442 101 V N -1.401 118.452 119.914 -0.102 0.000 2.358 101 V HA -0.258 3.860 4.120 -0.003 0.000 0.246 101 V C 2.327 178.360 176.094 -0.102 0.000 1.047 101 V CA 1.973 64.230 62.300 -0.073 0.000 1.035 101 V CB -1.083 30.729 31.823 -0.019 0.000 0.658 101 V HN 0.696 nan 8.190 nan 0.000 0.452 102 Y N 1.416 121.503 120.300 -0.355 0.000 2.097 102 Y HA -0.313 4.235 4.550 -0.003 0.000 0.282 102 Y C 2.681 178.494 175.900 -0.145 0.000 1.152 102 Y CA 2.463 60.377 58.100 -0.310 0.000 1.136 102 Y CB -0.206 37.866 38.460 -0.646 0.000 0.975 102 Y HN 0.145 nan 8.280 nan 0.000 0.498 103 K N -0.035 120.385 120.400 0.032 0.000 2.097 103 K HA -0.178 4.140 4.320 -0.003 0.000 0.206 103 K C 2.198 178.755 176.600 -0.071 0.000 1.049 103 K CA 1.205 57.502 56.287 0.016 0.000 0.933 103 K CB -0.405 32.120 32.500 0.042 0.000 0.717 103 K HN 0.411 nan 8.250 nan 0.000 0.442 104 A N 1.232 124.007 122.820 -0.075 0.000 1.930 104 A HA -0.120 4.198 4.320 -0.003 0.000 0.217 104 A C 1.791 179.317 177.584 -0.096 0.000 1.175 104 A CA 1.347 53.342 52.037 -0.069 0.000 0.627 104 A CB -0.217 18.752 19.000 -0.052 0.000 0.815 104 A HN 0.155 nan 8.150 nan 0.000 0.443 105 K N -0.085 120.228 120.400 -0.144 0.000 2.305 105 K HA 0.070 4.388 4.320 -0.003 0.000 0.199 105 K C 0.810 177.290 176.600 -0.201 0.000 1.047 105 K CA 0.721 56.916 56.287 -0.153 0.000 0.976 105 K CB -0.175 32.233 32.500 -0.152 0.000 0.765 105 K HN 0.514 nan 8.250 nan 0.000 0.474 106 N N -0.558 117.962 118.700 -0.300 0.000 2.227 106 N HA 0.016 4.754 4.740 -0.003 0.000 0.196 106 N C 0.602 176.020 175.510 -0.153 0.000 1.142 106 N CA 0.751 53.621 53.050 -0.299 0.000 0.887 106 N CB 1.377 39.488 38.487 -0.626 0.000 1.022 106 N HN 0.245 nan 8.380 nan 0.000 0.500 107 G N 2.346 111.080 108.800 -0.109 0.000 2.160 107 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.251 107 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.251 107 G C -0.054 174.838 174.900 -0.013 0.000 1.008 107 G CA 1.086 46.157 45.100 -0.048 0.000 0.724 107 G HN 0.551 nan 8.290 nan 0.000 0.514 108 K N -0.968 119.441 120.400 0.015 0.000 2.597 108 K HA 0.473 4.791 4.320 -0.003 0.000 0.282 108 K C -1.485 175.224 176.600 0.182 0.000 0.975 108 K CA -1.172 55.161 56.287 0.077 0.000 0.867 108 K CB 1.120 33.668 32.500 0.080 0.000 1.465 108 K HN -0.074 nan 8.250 nan 0.000 0.417 109 D N 1.354 121.847 120.400 0.155 0.000 2.414 109 D HA 0.034 4.672 4.640 -0.003 0.000 0.242 109 D C -0.362 176.069 176.300 0.219 0.000 1.129 109 D CA 0.274 54.379 54.000 0.175 0.000 0.885 109 D CB 0.430 41.282 40.800 0.086 0.000 1.198 109 D HN 0.327 nan 8.370 nan 0.000 0.437 110 F N 1.940 121.855 119.950 -0.058 0.000 2.608 110 F HA -0.058 4.467 4.527 -0.003 0.000 0.380 110 F C 1.162 176.875 175.800 -0.146 0.000 1.083 110 F CA 0.301 58.034 58.000 -0.445 0.000 1.266 110 F CB 0.417 39.057 39.000 -0.599 0.000 1.076 110 F HN 0.165 nan 8.300 nan 0.000 0.574 111 S N 2.864 118.039 115.700 -0.875 0.000 3.082 111 S HA 0.258 4.726 4.470 -0.003 0.000 0.253 111 S C -0.512 173.690 174.600 -0.664 0.000 0.961 111 S CA -0.742 57.124 58.200 -0.557 0.000 1.129 111 S CB -0.279 62.784 63.200 -0.229 0.000 1.083 111 S HN 0.543 nan 8.310 nan 0.000 0.605 112 E N 3.485 122.960 120.200 -1.209 0.000 2.373 112 E HA 0.399 4.747 4.350 -0.003 0.000 0.263 112 E C -2.587 173.864 176.600 -0.247 0.000 1.073 112 E CA -2.166 53.890 56.400 -0.574 0.000 0.894 112 E CB 0.015 29.466 29.700 -0.416 0.000 1.008 112 E HN 0.272 nan 8.360 nan 0.000 0.420 113 P HA 0.132 nan 4.420 nan 0.000 0.268 113 P C -0.487 176.844 177.300 0.052 0.000 1.204 113 P CA 0.236 63.332 63.100 -0.007 0.000 0.768 113 P CB 0.440 32.135 31.700 -0.009 0.000 0.842 114 L N 4.339 125.606 121.223 0.072 0.000 2.354 114 L HA 0.509 4.847 4.340 -0.003 0.000 0.269 114 L C -2.043 174.833 176.870 0.009 0.000 1.005 114 L CA -2.324 52.541 54.840 0.042 0.000 0.819 114 L CB 1.557 43.648 42.059 0.054 0.000 1.311 114 L HN 0.228 nan 8.230 nan 0.000 0.423 115 P HA 0.035 nan 4.420 nan 0.000 0.269 115 P C 0.413 177.712 177.300 -0.002 0.000 1.215 115 P CA -0.262 62.824 63.100 -0.023 0.000 0.780 115 P CB 0.690 32.348 31.700 -0.070 0.000 0.898 116 E N 1.096 121.340 120.200 0.073 0.000 2.160 116 E HA -0.239 4.109 4.350 -0.003 0.000 0.195 116 E C 1.744 178.385 176.600 0.069 0.000 0.991 116 E CA 1.211 57.713 56.400 0.170 0.000 0.810 116 E CB -0.225 29.649 29.700 0.290 0.000 0.742 116 E HN 0.543 nan 8.360 nan 0.000 0.466 117 A N 0.829 123.475 122.820 -0.289 0.000 2.024 117 A HA -0.141 4.177 4.320 -0.003 0.000 0.220 117 A C 2.230 179.551 177.584 -0.437 0.000 1.164 117 A CA 1.655 53.103 52.037 -0.980 0.000 0.643 117 A CB -0.397 18.090 19.000 -0.855 0.000 0.806 117 A HN 0.345 nan 8.150 nan 0.000 0.451 118 A N -1.135 121.558 122.820 -0.213 0.000 2.123 118 A HA 0.151 4.469 4.320 -0.003 0.000 0.214 118 A C 2.048 179.710 177.584 0.129 0.000 1.152 118 A CA 1.968 53.944 52.037 -0.101 0.000 0.728 118 A CB -0.392 18.425 19.000 -0.305 0.000 0.814 118 A HN 0.752 nan 8.150 nan 0.000 0.464 119 T N -6.462 108.167 114.554 0.125 0.000 2.966 119 T HA 0.091 4.439 4.350 -0.003 0.000 0.254 119 T C 0.294 175.112 174.700 0.197 0.000 0.961 119 T CA -0.217 61.983 62.100 0.167 0.000 0.915 119 T CB -0.522 68.440 68.868 0.157 0.000 1.186 119 T HN 0.389 nan 8.240 nan 0.000 0.505 120 W N 3.056 124.424 121.300 0.113 0.000 2.193 120 W HA 0.502 5.160 4.660 -0.003 0.000 0.338 120 W C -0.101 176.510 176.519 0.153 0.000 1.310 120 W CA 0.893 58.341 57.345 0.172 0.000 1.243 120 W CB 0.514 30.169 29.460 0.325 0.000 1.165 120 W HN 0.161 nan 8.180 nan 0.000 0.566 121 T N 3.595 117.544 114.554 -1.009 0.000 2.843 121 T HA 0.740 5.088 4.350 -0.003 0.000 0.302 121 T C -0.650 173.148 174.700 -1.503 0.000 1.232 121 T CA -0.080 61.378 62.100 -1.069 0.000 1.009 121 T CB 1.035 69.664 68.868 -0.398 0.000 1.254 121 T HN 1.010 nan 8.240 nan 0.000 0.504 122 G N 1.755 110.006 108.800 -0.916 0.000 2.547 122 G HA2 0.528 4.486 3.960 -0.003 0.000 0.291 122 G HA3 0.528 4.486 3.960 -0.003 0.000 0.291 122 G C -1.552 173.337 174.900 -0.019 0.000 1.471 122 G CA -0.446 44.430 45.100 -0.373 0.000 0.798 122 G HN 0.871 nan 8.290 nan 0.000 0.504 123 D N -1.172 119.195 120.400 -0.055 0.000 2.478 123 D HA 0.359 4.997 4.640 -0.003 0.000 0.269 123 D C 1.805 177.803 176.300 -0.504 0.000 1.232 123 D CA 0.268 54.181 54.000 -0.144 0.000 1.059 123 D CB 0.701 41.422 40.800 -0.131 0.000 1.104 123 D HN 0.536 nan 8.370 nan 0.000 0.566 124 S N -1.639 113.600 115.700 -0.769 0.000 2.447 124 S HA -0.203 4.265 4.470 -0.003 0.000 0.233 124 S C 1.844 175.992 174.600 -0.754 0.000 1.006 124 S CA 1.371 58.671 58.200 -1.500 0.000 0.957 124 S CB -1.424 61.310 63.200 -0.776 0.000 0.773 124 S HN 0.741 nan 8.310 nan 0.000 0.507 125 T N -0.306 114.044 114.554 -0.339 0.000 2.881 125 T HA 0.155 4.503 4.350 -0.003 0.000 0.270 125 T C 1.770 176.452 174.700 -0.031 0.000 1.068 125 T CA 0.937 62.954 62.100 -0.137 0.000 1.131 125 T CB -0.611 68.212 68.868 -0.073 0.000 0.871 125 T HN 0.546 nan 8.240 nan 0.000 0.479 126 A N 0.021 122.858 122.820 0.028 0.000 2.169 126 A HA 0.343 4.661 4.320 -0.003 0.000 0.212 126 A C 1.774 179.618 177.584 0.432 0.000 1.153 126 A CA 0.093 52.281 52.037 0.252 0.000 0.756 126 A CB -0.761 18.466 19.000 0.379 0.000 0.813 126 A HN 0.449 nan 8.150 nan 0.000 0.471 127 F N 0.426 120.491 119.950 0.190 0.000 2.113 127 F HA -0.085 4.440 4.527 -0.003 0.000 0.297 127 F C 2.781 178.596 175.800 0.025 0.000 1.103 127 F CA 0.407 58.493 58.000 0.143 0.000 1.248 127 F CB -1.371 37.711 39.000 0.136 0.000 0.999 127 F HN 0.295 nan 8.300 nan 0.000 0.475 128 A N -0.269 122.684 122.820 0.222 0.000 1.940 128 A HA -0.234 4.084 4.320 -0.003 0.000 0.219 128 A C 2.159 179.762 177.584 0.032 0.000 1.176 128 A CA 2.008 54.103 52.037 0.097 0.000 0.631 128 A CB -0.742 18.301 19.000 0.071 0.000 0.814 128 A HN 0.331 nan 8.150 nan 0.000 0.446 129 E N -0.122 120.104 120.200 0.044 0.000 2.076 129 E HA -0.141 4.207 4.350 -0.003 0.000 0.190 129 E C 1.980 178.537 176.600 -0.073 0.000 0.979 129 E CA 1.563 57.962 56.400 -0.002 0.000 0.807 129 E CB -0.148 29.570 29.700 0.030 0.000 0.761 129 E HN 0.387 nan 8.360 nan 0.000 0.454 130 K N 0.514 120.858 120.400 -0.093 0.000 2.057 130 K HA 0.001 4.319 4.320 -0.003 0.000 0.207 130 K C 1.871 178.220 176.600 -0.419 0.000 1.049 130 K CA 1.513 57.599 56.287 -0.334 0.000 0.931 130 K CB -0.777 31.352 32.500 -0.619 0.000 0.714 130 K HN 0.167 nan 8.250 nan 0.000 0.440 131 A N 0.979 123.621 122.820 -0.297 0.000 1.986 131 A HA -0.242 4.077 4.320 -0.003 0.000 0.220 131 A C 1.879 179.316 177.584 -0.245 0.000 1.171 131 A CA 2.041 53.907 52.037 -0.285 0.000 0.640 131 A CB -0.517 18.385 19.000 -0.164 0.000 0.811 131 A HN 0.432 nan 8.150 nan 0.000 0.451 132 K N 0.115 120.404 120.400 -0.184 0.000 2.209 132 K HA -0.097 4.221 4.320 -0.003 0.000 0.204 132 K C 1.825 178.322 176.600 -0.170 0.000 1.048 132 K CA 1.514 57.715 56.287 -0.143 0.000 0.940 132 K CB -0.117 32.323 32.500 -0.100 0.000 0.729 132 K HN 0.677 nan 8.250 nan 0.000 0.451 133 S N -0.448 115.112 115.700 -0.235 0.000 2.539 133 S HA 0.037 4.505 4.470 -0.003 0.000 0.221 133 S C 1.142 175.571 174.600 -0.286 0.000 0.987 133 S CA -0.177 57.886 58.200 -0.227 0.000 0.929 133 S CB 0.441 63.514 63.200 -0.212 0.000 0.832 133 S HN 0.102 nan 8.310 nan 0.000 0.492 134 V N -1.438 118.250 119.914 -0.377 0.000 3.085 134 V HA 0.686 4.804 4.120 -0.003 0.000 0.345 134 V C 0.727 176.682 176.094 -0.232 0.000 1.397 134 V CA -0.141 61.908 62.300 -0.418 0.000 1.165 134 V CB -0.342 30.907 31.823 -0.956 0.000 1.153 134 V HN 0.335 nan 8.190 nan 0.000 0.495 135 G N 0.091 108.784 108.800 -0.178 0.000 2.531 135 G HA2 0.487 4.445 3.960 -0.003 0.000 0.281 135 G HA3 0.487 4.445 3.960 -0.003 0.000 0.281 135 G C 0.675 175.519 174.900 -0.094 0.000 1.382 135 G CA -0.535 44.495 45.100 -0.117 0.000 1.045 135 G HN 0.192 nan 8.290 nan 0.000 0.533 136 I N -0.259 120.267 120.570 -0.074 0.000 2.264 136 I HA -0.151 4.017 4.170 -0.003 0.000 0.248 136 I C 2.313 178.324 176.117 -0.176 0.000 1.111 136 I CA 0.970 62.213 61.300 -0.096 0.000 1.382 136 I CB -0.128 37.817 38.000 -0.092 0.000 1.060 136 I HN 0.224 nan 8.210 nan 0.000 0.418 137 L N 0.479 121.556 121.223 -0.243 0.000 2.622 137 L HA -0.039 4.299 4.340 -0.003 0.000 0.233 137 L C 2.558 179.321 176.870 -0.179 0.000 1.156 137 L CA 0.305 54.968 54.840 -0.294 0.000 0.866 137 L CB -0.625 41.225 42.059 -0.349 0.000 0.980 137 L HN 0.224 nan 8.230 nan 0.000 0.448 138 A N -0.725 122.015 122.820 -0.134 0.000 2.119 138 A HA -0.033 4.285 4.320 -0.003 0.000 0.217 138 A C 1.158 178.698 177.584 -0.074 0.000 1.153 138 A CA 0.824 52.801 52.037 -0.099 0.000 0.692 138 A CB -0.337 18.608 19.000 -0.090 0.000 0.799 138 A HN 0.274 nan 8.150 nan 0.000 0.458 139 T N -0.068 114.442 114.554 -0.073 0.000 2.753 139 T HA 0.329 4.677 4.350 -0.003 0.000 0.297 139 T C 0.617 175.281 174.700 -0.061 0.000 0.981 139 T CA -0.144 61.927 62.100 -0.048 0.000 0.956 139 T CB 1.597 70.451 68.868 -0.022 0.000 0.936 139 T HN 0.468 nan 8.240 nan 0.000 0.463 140 E N 2.892 123.062 120.200 -0.050 0.000 2.276 140 E HA 0.024 4.372 4.350 -0.003 0.000 0.193 140 E C 0.987 177.568 176.600 -0.031 0.000 0.983 140 E CA -0.010 56.357 56.400 -0.055 0.000 0.861 140 E CB 0.290 29.961 29.700 -0.049 0.000 0.817 140 E HN 0.551 nan 8.360 nan 0.000 0.485 141 N N 1.648 120.339 118.700 -0.015 0.000 2.452 141 N HA -0.098 4.640 4.740 -0.003 0.000 0.266 141 N C 0.775 176.294 175.510 0.015 0.000 1.209 141 N CA 0.294 53.344 53.050 -0.000 0.000 0.929 141 N CB 0.789 39.279 38.487 0.005 0.000 1.063 141 N HN 0.318 nan 8.380 nan 0.000 0.472 142 E N 3.099 123.312 120.200 0.022 0.000 2.118 142 E HA -0.235 4.113 4.350 -0.003 0.000 0.195 142 E C 0.069 176.707 176.600 0.064 0.000 0.992 142 E CA 1.280 57.709 56.400 0.048 0.000 0.804 142 E CB 0.046 29.773 29.700 0.045 0.000 0.741 142 E HN 0.551 nan 8.360 nan 0.000 0.458 143 D N 0.872 121.301 120.400 0.047 0.000 2.162 143 D HA -0.051 4.587 4.640 -0.003 0.000 0.203 143 D C 2.267 178.599 176.300 0.053 0.000 0.967 143 D CA 0.888 54.918 54.000 0.049 0.000 0.840 143 D CB -0.063 40.758 40.800 0.035 0.000 0.972 143 D HN 0.117 nan 8.370 nan 0.000 0.482 144 V N 1.312 121.251 119.914 0.042 0.000 2.295 144 V HA -0.219 3.899 4.120 -0.003 0.000 0.246 144 V C 2.598 178.726 176.094 0.056 0.000 1.049 144 V CA 1.605 63.929 62.300 0.039 0.000 1.024 144 V CB -0.458 31.379 31.823 0.023 0.000 0.648 144 V HN 0.128 nan 8.190 nan 0.000 0.447 145 R N 0.038 120.579 120.500 0.067 0.000 2.083 145 R HA -0.203 4.135 4.340 -0.003 0.000 0.237 145 R C 2.632 179.039 176.300 0.177 0.000 1.137 145 R CA 2.042 58.207 56.100 0.109 0.000 0.951 145 R CB -0.524 29.840 30.300 0.107 0.000 0.851 145 R HN 0.483 nan 8.270 nan 0.000 0.434 146 S N 0.243 116.044 115.700 0.167 0.000 2.356 146 S HA -0.100 4.368 4.470 -0.003 0.000 0.223 146 S C 1.972 176.646 174.600 0.124 0.000 1.032 146 S CA 1.310 59.612 58.200 0.169 0.000 1.005 146 S CB -0.162 63.110 63.200 0.120 0.000 0.867 146 S HN 0.398 nan 8.310 nan 0.000 0.449 147 L N 0.448 121.725 121.223 0.089 0.000 2.179 147 L HA 0.085 4.423 4.340 -0.003 0.000 0.208 147 L C 2.878 179.779 176.870 0.051 0.000 1.096 147 L CA 0.804 55.685 54.840 0.067 0.000 0.779 147 L CB -0.330 41.763 42.059 0.057 0.000 0.922 147 L HN 0.232 nan 8.230 nan 0.000 0.443 148 R N -0.278 120.252 120.500 0.051 0.000 2.075 148 R HA -0.111 4.227 4.340 -0.003 0.000 0.232 148 R C 2.159 178.472 176.300 0.021 0.000 1.126 148 R CA 0.987 57.104 56.100 0.028 0.000 0.963 148 R CB -0.112 30.204 30.300 0.027 0.000 0.858 148 R HN 0.273 nan 8.270 nan 0.000 0.435 149 E N 0.792 121.030 120.200 0.064 0.000 2.112 149 E HA -0.133 4.215 4.350 -0.003 0.000 0.190 149 E C 1.980 178.505 176.600 -0.125 0.000 0.979 149 E CA 0.560 56.982 56.400 0.037 0.000 0.814 149 E CB -0.235 29.623 29.700 0.264 0.000 0.762 149 E HN 0.129 nan 8.360 nan 0.000 0.460 150 L N 1.152 122.332 121.223 -0.071 0.000 2.042 150 L HA -0.161 4.177 4.340 -0.003 0.000 0.210 150 L C 2.241 179.056 176.870 -0.091 0.000 1.076 150 L CA 1.310 56.092 54.840 -0.097 0.000 0.749 150 L CB -0.707 41.395 42.059 0.071 0.000 0.893 150 L HN 0.121 nan 8.230 nan 0.000 0.432 151 L N -0.731 120.470 121.223 -0.036 0.000 2.017 151 L HA -0.176 4.162 4.340 -0.003 0.000 0.208 151 L C 2.336 179.167 176.870 -0.064 0.000 1.073 151 L CA 1.780 56.608 54.840 -0.020 0.000 0.745 151 L CB -0.676 41.379 42.059 -0.006 0.000 0.894 151 L HN 0.237 nan 8.230 nan 0.000 0.432 152 I N -0.462 120.055 120.570 -0.089 0.000 2.315 152 I HA -0.252 3.916 4.170 -0.003 0.000 0.248 152 I C 2.603 178.638 176.117 -0.137 0.000 1.117 152 I CA 1.310 62.547 61.300 -0.105 0.000 1.404 152 I CB -0.919 37.031 38.000 -0.084 0.000 1.071 152 I HN 0.296 nan 8.210 nan 0.000 0.419 153 I N 0.737 121.185 120.570 -0.204 0.000 2.179 153 I HA -0.211 3.957 4.170 -0.003 0.000 0.242 153 I C 2.668 178.674 176.117 -0.186 0.000 1.088 153 I CA 1.640 62.782 61.300 -0.264 0.000 1.357 153 I CB -0.799 36.867 38.000 -0.556 0.000 1.051 153 I HN 0.213 nan 8.210 nan 0.000 0.409 154 G N 0.704 109.418 108.800 -0.142 0.000 2.422 154 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.218 154 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.218 154 G C 1.660 176.518 174.900 -0.069 0.000 1.146 154 G CA 0.490 45.541 45.100 -0.082 0.000 0.769 154 G HN 0.240 nan 8.290 nan 0.000 0.547 155 L N 0.417 121.608 121.223 -0.054 0.000 2.046 155 L HA 0.059 4.397 4.340 -0.003 0.000 0.208 155 L C 2.754 179.563 176.870 -0.101 0.000 1.077 155 L CA 1.865 56.681 54.840 -0.040 0.000 0.747 155 L CB -0.307 41.710 42.059 -0.070 0.000 0.896 155 L HN 0.128 nan 8.230 nan 0.000 0.432 156 K N -0.925 119.395 120.400 -0.133 0.000 2.097 156 K HA -0.086 4.232 4.320 -0.003 0.000 0.206 156 K C 2.011 178.450 176.600 -0.270 0.000 1.049 156 K CA 1.102 57.288 56.287 -0.168 0.000 0.933 156 K CB -0.630 31.781 32.500 -0.148 0.000 0.717 156 K HN 0.535 nan 8.250 nan 0.000 0.442 157 G N 0.972 109.612 108.800 -0.267 0.000 2.421 157 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.216 157 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.216 157 G C 1.567 176.160 174.900 -0.512 0.000 1.171 157 G CA 0.775 45.623 45.100 -0.420 0.000 0.775 157 G HN 0.093 nan 8.290 nan 0.000 0.543 158 V N 1.678 121.443 119.914 -0.249 0.000 2.332 158 V HA -0.175 3.943 4.120 -0.003 0.000 0.248 158 V C 3.337 179.340 176.094 -0.151 0.000 1.055 158 V CA 2.050 64.277 62.300 -0.122 0.000 1.038 158 V CB -0.933 30.886 31.823 -0.006 0.000 0.651 158 V HN 0.485 nan 8.190 nan 0.000 0.450 159 A N -0.061 122.645 122.820 -0.190 0.000 1.933 159 A HA -0.119 4.199 4.320 -0.003 0.000 0.218 159 A C 2.434 179.821 177.584 -0.328 0.000 1.175 159 A CA 2.092 54.022 52.037 -0.180 0.000 0.628 159 A CB -0.728 18.186 19.000 -0.143 0.000 0.814 159 A HN 0.580 nan 8.150 nan 0.000 0.444 160 A N -1.063 121.358 122.820 -0.665 0.000 1.877 160 A HA -0.075 4.244 4.320 -0.003 0.000 0.216 160 A C 2.085 179.367 177.584 -0.503 0.000 1.186 160 A CA 1.645 52.944 52.037 -1.231 0.000 0.620 160 A CB -0.822 17.183 19.000 -1.658 0.000 0.822 160 A HN 0.545 nan 8.150 nan 0.000 0.443 161 Y N -0.122 120.034 120.300 -0.240 0.000 2.224 161 Y HA -0.040 4.509 4.550 -0.002 0.000 0.289 161 Y C 2.942 178.834 175.900 -0.014 0.000 1.146 161 Y CA 0.196 58.277 58.100 -0.033 0.000 1.182 161 Y CB -1.201 37.238 38.460 -0.035 0.000 0.983 161 Y HN 0.330 nan 8.280 nan 0.000 0.524 162 A N -0.047 122.828 122.820 0.091 0.000 1.933 162 A HA -0.224 4.094 4.320 -0.003 0.000 0.218 162 A C 2.189 179.808 177.584 0.059 0.000 1.175 162 A CA 1.894 53.972 52.037 0.068 0.000 0.628 162 A CB -0.565 18.456 19.000 0.035 0.000 0.814 162 A HN 0.369 nan 8.150 nan 0.000 0.444 163 E N -0.155 120.039 120.200 -0.009 0.000 2.072 163 E HA -0.196 4.152 4.350 -0.003 0.000 0.191 163 E C 1.845 178.454 176.600 0.015 0.000 0.985 163 E CA 1.604 58.002 56.400 -0.003 0.000 0.801 163 E CB -0.461 29.250 29.700 0.019 0.000 0.750 163 E HN 0.708 nan 8.360 nan 0.000 0.452 164 H N -0.265 118.918 119.070 0.189 0.000 2.387 164 H HA -0.018 4.536 4.556 -0.003 0.000 0.299 164 H C 1.880 177.302 175.328 0.157 0.000 1.090 164 H CA 1.462 57.625 56.048 0.192 0.000 1.332 164 H CB -0.485 29.398 29.762 0.202 0.000 1.386 164 H HN 0.348 nan 8.280 nan 0.000 0.516 165 A N 1.211 124.173 122.820 0.236 0.000 1.902 165 A HA -0.070 4.248 4.320 -0.003 0.000 0.217 165 A C 2.726 180.452 177.584 0.237 0.000 1.181 165 A CA 1.710 53.862 52.037 0.193 0.000 0.623 165 A CB -0.806 18.278 19.000 0.140 0.000 0.818 165 A HN 0.428 nan 8.150 nan 0.000 0.443 166 A N -0.587 122.338 122.820 0.175 0.000 1.902 166 A HA -0.023 4.295 4.320 -0.003 0.000 0.217 166 A C 2.208 179.881 177.584 0.147 0.000 1.181 166 A CA 1.741 53.864 52.037 0.144 0.000 0.623 166 A CB -0.990 18.070 19.000 0.099 0.000 0.818 166 A HN 0.398 nan 8.150 nan 0.000 0.443 167 V N -0.098 119.912 119.914 0.161 0.000 2.392 167 V HA -0.239 3.879 4.120 -0.003 0.000 0.249 167 V C 2.251 178.455 176.094 0.182 0.000 1.059 167 V CA 1.974 64.372 62.300 0.164 0.000 1.051 167 V CB -0.562 31.382 31.823 0.201 0.000 0.658 167 V HN 0.581 nan 8.190 nan 0.000 0.455 168 L N -0.130 121.234 121.223 0.235 0.000 2.591 168 L HA 0.294 4.632 4.340 -0.003 0.000 0.228 168 L C 1.591 178.646 176.870 0.308 0.000 1.133 168 L CA 0.818 55.823 54.840 0.275 0.000 0.880 168 L CB -0.210 42.018 42.059 0.282 0.000 1.033 168 L HN 0.535 nan 8.230 nan 0.000 0.450 169 G N -0.490 108.425 108.800 0.192 0.000 2.141 169 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.231 169 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.231 169 G C -0.113 174.678 174.900 -0.182 0.000 0.984 169 G CA -0.552 44.540 45.100 -0.012 0.000 0.660 169 G HN 0.161 nan 8.290 nan 0.000 0.525 170 F N 0.536 120.500 119.950 0.024 0.000 2.449 170 F HA 0.783 5.308 4.527 -0.003 0.000 0.342 170 F C 0.529 176.342 175.800 0.021 0.000 1.127 170 F CA -0.813 57.197 58.000 0.017 0.000 0.975 170 F CB 1.876 40.884 39.000 0.012 0.000 1.146 170 F HN 0.281 nan 8.300 nan 0.000 0.444 171 R N 2.720 123.300 120.500 0.133 0.000 2.707 171 R HA 0.656 4.994 4.340 -0.003 0.000 0.272 171 R C -1.892 174.449 176.300 0.069 0.000 1.011 171 R CA -0.865 55.289 56.100 0.090 0.000 0.893 171 R CB 1.900 32.233 30.300 0.056 0.000 1.233 171 R HN 0.650 nan 8.270 nan 0.000 0.464 172 K N 1.405 121.840 120.400 0.058 0.000 2.443 172 K HA 0.192 4.510 4.320 -0.003 0.000 0.252 172 K C 0.560 177.183 176.600 0.039 0.000 0.933 172 K CA -0.379 55.934 56.287 0.042 0.000 0.792 172 K CB 2.304 34.826 32.500 0.036 0.000 1.185 172 K HN 0.853 nan 8.250 nan 0.000 0.425 173 T N -1.523 113.051 114.554 0.033 0.000 2.803 173 T HA -0.228 4.120 4.350 -0.003 0.000 0.269 173 T C 1.503 176.230 174.700 0.044 0.000 1.052 173 T CA 1.459 63.581 62.100 0.036 0.000 1.136 173 T CB -0.035 68.851 68.868 0.030 0.000 0.864 173 T HN 0.733 nan 8.240 nan 0.000 0.467 174 E N 0.753 120.976 120.200 0.038 0.000 2.153 174 E HA -0.078 4.270 4.350 -0.003 0.000 0.194 174 E C 2.050 178.694 176.600 0.073 0.000 0.988 174 E CA 0.910 57.336 56.400 0.044 0.000 0.811 174 E CB -0.327 29.379 29.700 0.010 0.000 0.746 174 E HN 0.680 nan 8.360 nan 0.000 0.466 175 I N 1.380 121.986 120.570 0.061 0.000 2.163 175 I HA -0.256 3.912 4.170 -0.003 0.000 0.240 175 I C 1.968 178.154 176.117 0.114 0.000 1.081 175 I CA 1.258 62.610 61.300 0.087 0.000 1.353 175 I CB -0.282 37.752 38.000 0.056 0.000 1.054 175 I HN 0.102 nan 8.210 nan 0.000 0.407 176 D N 0.677 121.124 120.400 0.077 0.000 2.144 176 D HA -0.166 4.472 4.640 -0.003 0.000 0.200 176 D C 1.996 178.331 176.300 0.058 0.000 0.978 176 D CA 1.185 55.221 54.000 0.061 0.000 0.833 176 D CB -0.155 40.675 40.800 0.050 0.000 0.961 176 D HN 0.460 nan 8.370 nan 0.000 0.470 177 E N 0.195 120.438 120.200 0.072 0.000 2.085 177 E HA -0.172 4.176 4.350 -0.003 0.000 0.194 177 E C 1.874 178.526 176.600 0.087 0.000 0.994 177 E CA 0.589 57.029 56.400 0.068 0.000 0.801 177 E CB -0.179 29.567 29.700 0.076 0.000 0.743 177 E HN 0.192 nan 8.360 nan 0.000 0.453 178 F N 1.128 121.069 119.950 -0.016 0.000 2.234 178 F HA -0.178 4.347 4.527 -0.003 0.000 0.299 178 F C 2.026 177.810 175.800 -0.028 0.000 1.087 178 F CA 1.047 59.032 58.000 -0.024 0.000 1.340 178 F CB 0.002 38.982 39.000 -0.033 0.000 1.031 178 F HN -0.035 nan 8.300 nan 0.000 0.500 179 M N -0.108 119.445 119.600 -0.079 0.000 2.106 179 M HA -0.239 4.239 4.480 -0.003 0.000 0.259 179 M C 2.278 178.443 176.300 -0.225 0.000 1.068 179 M CA 1.644 56.842 55.300 -0.170 0.000 1.100 179 M CB -1.417 31.151 32.600 -0.054 0.000 1.351 179 M HN 0.251 nan 8.290 nan 0.000 0.404 180 L N -0.988 120.147 121.223 -0.147 0.000 2.131 180 L HA -0.130 4.208 4.340 -0.003 0.000 0.206 180 L C 2.435 179.194 176.870 -0.185 0.000 1.087 180 L CA 0.900 55.659 54.840 -0.135 0.000 0.767 180 L CB -0.772 41.244 42.059 -0.073 0.000 0.917 180 L HN 0.379 nan 8.230 nan 0.000 0.441 181 E N 1.031 121.109 120.200 -0.204 0.000 2.058 181 E HA -0.263 4.085 4.350 -0.003 0.000 0.194 181 E C 2.199 178.613 176.600 -0.310 0.000 0.997 181 E CA 1.529 57.808 56.400 -0.201 0.000 0.801 181 E CB 0.053 29.693 29.700 -0.099 0.000 0.746 181 E HN 0.434 nan 8.360 nan 0.000 0.450 182 A N 0.912 123.376 122.820 -0.592 0.000 1.873 182 A HA -0.112 4.207 4.320 -0.003 0.000 0.215 182 A C 2.234 179.642 177.584 -0.294 0.000 1.186 182 A CA 1.057 52.767 52.037 -0.546 0.000 0.616 182 A CB -0.666 17.796 19.000 -0.897 0.000 0.823 182 A HN 0.311 nan 8.150 nan 0.000 0.442 183 L N -0.638 120.428 121.223 -0.262 0.000 2.012 183 L HA -0.223 4.115 4.340 -0.003 0.000 0.210 183 L C 3.093 179.872 176.870 -0.151 0.000 1.073 183 L CA 1.253 55.990 54.840 -0.171 0.000 0.748 183 L CB -0.459 41.514 42.059 -0.143 0.000 0.891 183 L HN 0.437 nan 8.230 nan 0.000 0.431 184 A N -0.275 122.447 122.820 -0.163 0.000 1.972 184 A HA -0.212 4.106 4.320 -0.003 0.000 0.219 184 A C 2.495 180.006 177.584 -0.123 0.000 1.169 184 A CA 1.760 53.706 52.037 -0.151 0.000 0.635 184 A CB -0.713 18.191 19.000 -0.160 0.000 0.810 184 A HN 0.541 nan 8.150 nan 0.000 0.446 185 S N 0.214 115.843 115.700 -0.118 0.000 2.419 185 S HA -0.179 4.289 4.470 -0.003 0.000 0.235 185 S C 1.765 176.327 174.600 -0.063 0.000 1.019 185 S CA 1.976 60.129 58.200 -0.080 0.000 0.982 185 S CB -1.417 61.741 63.200 -0.070 0.000 0.789 185 S HN 0.836 nan 8.310 nan 0.000 0.490 186 T N -0.655 113.856 114.554 -0.072 0.000 3.160 186 T HA 0.070 4.418 4.350 -0.003 0.000 0.257 186 T C 1.418 176.093 174.700 -0.042 0.000 1.147 186 T CA 0.947 63.019 62.100 -0.048 0.000 1.064 186 T CB -0.640 68.201 68.868 -0.046 0.000 0.949 186 T HN 0.655 nan 8.240 nan 0.000 0.526 187 T N -1.999 112.520 114.554 -0.059 0.000 3.054 187 T HA 0.372 4.720 4.350 -0.003 0.000 0.255 187 T C 0.309 174.983 174.700 -0.044 0.000 1.035 187 T CA -0.631 61.437 62.100 -0.054 0.000 0.941 187 T CB 0.037 68.853 68.868 -0.088 0.000 1.026 187 T HN 0.340 nan 8.240 nan 0.000 0.533 188 K N 1.251 121.627 120.400 -0.039 0.000 2.208 188 K HA 0.492 4.810 4.320 -0.003 0.000 0.247 188 K C -1.364 175.227 176.600 -0.015 0.000 0.953 188 K CA -0.970 55.300 56.287 -0.028 0.000 0.837 188 K CB 1.210 33.692 32.500 -0.031 0.000 1.131 188 K HN -0.037 nan 8.250 nan 0.000 0.431 189 D N 2.729 123.124 120.400 -0.008 0.000 2.411 189 D HA 0.247 4.886 4.640 -0.003 0.000 0.225 189 D C -0.550 175.752 176.300 0.003 0.000 1.156 189 D CA 0.026 54.025 54.000 -0.001 0.000 0.874 189 D CB 0.427 41.227 40.800 -0.000 0.000 1.034 189 D HN 0.225 nan 8.370 nan 0.000 0.502 190 L N 1.025 122.251 121.223 0.006 0.000 2.333 190 L HA 0.380 4.718 4.340 -0.003 0.000 0.269 190 L C 0.951 177.829 176.870 0.015 0.000 1.010 190 L CA -1.006 53.840 54.840 0.010 0.000 0.818 190 L CB 1.816 43.882 42.059 0.012 0.000 1.306 190 L HN 0.231 nan 8.230 nan 0.000 0.430 191 S N 0.160 115.870 115.700 0.017 0.000 2.589 191 S HA 0.133 4.602 4.470 -0.003 0.000 0.265 191 S C 1.079 175.692 174.600 0.023 0.000 1.342 191 S CA -0.795 57.416 58.200 0.018 0.000 1.005 191 S CB 1.313 64.523 63.200 0.018 0.000 0.909 191 S HN 0.345 nan 8.310 nan 0.000 0.555 192 V N 1.335 121.262 119.914 0.022 0.000 2.392 192 V HA -0.169 3.949 4.120 -0.003 0.000 0.249 192 V C 2.202 178.315 176.094 0.031 0.000 1.059 192 V CA 2.278 64.594 62.300 0.027 0.000 1.051 192 V CB -0.988 30.849 31.823 0.023 0.000 0.658 192 V HN 0.848 nan 8.190 nan 0.000 0.455 193 D N -0.235 120.181 120.400 0.027 0.000 2.117 193 D HA -0.162 4.476 4.640 -0.003 0.000 0.197 193 D C 2.228 178.552 176.300 0.040 0.000 0.987 193 D CA 1.285 55.304 54.000 0.031 0.000 0.829 193 D CB -0.141 40.674 40.800 0.025 0.000 0.961 193 D HN 0.563 nan 8.370 nan 0.000 0.460 194 E N -0.071 120.152 120.200 0.037 0.000 2.077 194 E HA -0.104 4.244 4.350 -0.003 0.000 0.193 194 E C 2.251 178.881 176.600 0.051 0.000 0.989 194 E CA 0.736 57.161 56.400 0.043 0.000 0.800 194 E CB -0.046 29.674 29.700 0.034 0.000 0.746 194 E HN 0.273 nan 8.360 nan 0.000 0.452 195 M N 0.221 119.848 119.600 0.044 0.000 2.175 195 M HA -0.147 4.331 4.480 -0.003 0.000 0.264 195 M C 2.381 178.719 176.300 0.065 0.000 1.063 195 M CA 1.009 56.338 55.300 0.049 0.000 1.119 195 M CB -0.086 32.538 32.600 0.041 0.000 1.377 195 M HN 0.025 nan 8.290 nan 0.000 0.415 196 V N 0.464 120.417 119.914 0.066 0.000 2.343 196 V HA -0.236 3.882 4.120 -0.003 0.000 0.247 196 V C 2.653 178.805 176.094 0.097 0.000 1.051 196 V CA 1.963 64.312 62.300 0.082 0.000 1.036 196 V CB -1.220 30.648 31.823 0.075 0.000 0.654 196 V HN 0.512 nan 8.190 nan 0.000 0.451 197 A N -0.302 122.570 122.820 0.087 0.000 1.933 197 A HA -0.165 4.153 4.320 -0.003 0.000 0.218 197 A C 2.221 179.875 177.584 0.116 0.000 1.175 197 A CA 1.749 53.844 52.037 0.097 0.000 0.628 197 A CB -0.528 18.520 19.000 0.080 0.000 0.814 197 A HN 0.507 nan 8.150 nan 0.000 0.444 198 L N -0.678 120.619 121.223 0.124 0.000 2.083 198 L HA -0.157 4.181 4.340 -0.003 0.000 0.209 198 L C 2.512 179.502 176.870 0.200 0.000 1.083 198 L CA 0.960 55.911 54.840 0.184 0.000 0.752 198 L CB -0.433 41.714 42.059 0.145 0.000 0.899 198 L HN 0.250 nan 8.230 nan 0.000 0.433 199 V N -0.631 119.365 119.914 0.136 0.000 2.343 199 V HA -0.298 3.820 4.120 -0.003 0.000 0.247 199 V C 2.535 178.687 176.094 0.097 0.000 1.051 199 V CA 1.487 63.855 62.300 0.112 0.000 1.036 199 V CB -0.396 31.478 31.823 0.085 0.000 0.654 199 V HN 0.373 nan 8.190 nan 0.000 0.451 200 M N -0.323 119.347 119.600 0.117 0.000 2.175 200 M HA -0.135 4.343 4.480 -0.003 0.000 0.264 200 M C 2.153 178.514 176.300 0.102 0.000 1.063 200 M CA 1.580 56.970 55.300 0.149 0.000 1.119 200 M CB -1.217 31.504 32.600 0.202 0.000 1.377 200 M HN 0.318 nan 8.290 nan 0.000 0.415 201 K N 0.383 120.803 120.400 0.033 0.000 2.097 201 K HA -0.100 4.218 4.320 -0.003 0.000 0.206 201 K C 1.958 178.277 176.600 -0.469 0.000 1.049 201 K CA 1.481 57.658 56.287 -0.183 0.000 0.933 201 K CB -0.001 32.420 32.500 -0.131 0.000 0.717 201 K HN 0.231 nan 8.250 nan 0.000 0.442 202 A N 0.690 123.389 122.820 -0.201 0.000 1.902 202 A HA -0.079 4.239 4.320 -0.003 0.000 0.217 202 A C 2.349 179.824 177.584 -0.181 0.000 1.181 202 A CA 1.873 53.837 52.037 -0.122 0.000 0.623 202 A CB -1.223 17.903 19.000 0.210 0.000 0.818 202 A HN 0.544 nan 8.150 nan 0.000 0.443 203 G N -0.563 108.161 108.800 -0.126 0.000 2.440 203 G HA2 -0.003 3.955 3.960 -0.003 0.000 0.218 203 G HA3 -0.003 3.955 3.960 -0.003 0.000 0.218 203 G C 1.514 176.162 174.900 -0.420 0.000 1.154 203 G CA 1.259 46.282 45.100 -0.128 0.000 0.767 203 G HN 0.720 nan 8.290 nan 0.000 0.552 204 G N 0.392 108.665 108.800 -0.878 0.000 2.422 204 G HA2 -0.133 3.825 3.960 -0.003 0.000 0.218 204 G HA3 -0.133 3.825 3.960 -0.003 0.000 0.218 204 G C 1.764 176.208 174.900 -0.760 0.000 1.140 204 G CA 0.975 45.106 45.100 -1.615 0.000 0.775 204 G HN 0.290 nan 8.290 nan 0.000 0.545 205 M N 1.076 120.333 119.600 -0.572 0.000 2.319 205 M HA 0.208 4.686 4.480 -0.003 0.000 0.265 205 M C 2.871 179.047 176.300 -0.207 0.000 1.068 205 M CA 0.702 55.771 55.300 -0.385 0.000 1.118 205 M CB -1.023 31.290 32.600 -0.479 0.000 1.395 205 M HN 0.297 nan 8.290 nan 0.000 0.435 206 A N 0.142 122.856 122.820 -0.176 0.000 1.898 206 A HA -0.062 4.256 4.320 -0.003 0.000 0.216 206 A C 2.454 180.016 177.584 -0.037 0.000 1.181 206 A CA 1.529 53.540 52.037 -0.043 0.000 0.620 206 A CB -0.887 18.112 19.000 -0.001 0.000 0.819 206 A HN 0.266 nan 8.150 nan 0.000 0.442 207 V N -0.250 119.599 119.914 -0.110 0.000 2.287 207 V HA -0.254 3.864 4.120 -0.003 0.000 0.248 207 V C 2.756 178.811 176.094 -0.064 0.000 1.053 207 V CA 2.553 64.840 62.300 -0.020 0.000 1.027 207 V CB -1.327 30.480 31.823 -0.025 0.000 0.646 207 V HN 0.601 nan 8.190 nan 0.000 0.447 208 T N -0.395 114.081 114.554 -0.130 0.000 2.684 208 T HA -0.210 4.138 4.350 -0.003 0.000 0.267 208 T C 1.928 176.560 174.700 -0.113 0.000 1.036 208 T CA 2.235 64.268 62.100 -0.113 0.000 1.148 208 T CB -0.372 68.423 68.868 -0.122 0.000 0.863 208 T HN 0.577 nan 8.240 nan 0.000 0.436 209 T N 1.765 116.269 114.554 -0.083 0.000 2.896 209 T HA 0.113 4.461 4.350 -0.003 0.000 0.263 209 T C 2.070 176.707 174.700 -0.105 0.000 1.050 209 T CA 0.851 62.925 62.100 -0.042 0.000 1.140 209 T CB -0.279 68.611 68.868 0.036 0.000 0.877 209 T HN 0.291 nan 8.240 nan 0.000 0.457 210 M N 1.102 120.615 119.600 -0.145 0.000 2.159 210 M HA -0.033 4.445 4.480 -0.003 0.000 0.263 210 M C 2.763 178.670 176.300 -0.655 0.000 1.063 210 M CA 1.471 56.585 55.300 -0.309 0.000 1.110 210 M CB -0.418 32.105 32.600 -0.129 0.000 1.374 210 M HN 0.303 nan 8.290 nan 0.000 0.411 211 A N 0.161 122.491 122.820 -0.816 0.000 1.902 211 A HA -0.157 4.161 4.320 -0.003 0.000 0.217 211 A C 2.084 179.379 177.584 -0.481 0.000 1.181 211 A CA 1.378 52.792 52.037 -1.038 0.000 0.623 211 A CB -0.771 17.915 19.000 -0.523 0.000 0.818 211 A HN 0.430 nan 8.150 nan 0.000 0.443 212 L N -0.899 120.155 121.223 -0.282 0.000 2.056 212 L HA -0.083 4.255 4.340 -0.003 0.000 0.207 212 L C 2.215 178.955 176.870 -0.217 0.000 1.078 212 L CA 1.811 56.553 54.840 -0.163 0.000 0.749 212 L CB -0.500 41.531 42.059 -0.047 0.000 0.901 212 L HN 0.368 nan 8.230 nan 0.000 0.433 213 L N -0.562 120.544 121.223 -0.195 0.000 2.109 213 L HA -0.180 4.158 4.340 -0.003 0.000 0.207 213 L C 2.212 178.977 176.870 -0.174 0.000 1.086 213 L CA 1.949 56.700 54.840 -0.149 0.000 0.760 213 L CB -1.065 40.936 42.059 -0.096 0.000 0.910 213 L HN 0.490 nan 8.230 nan 0.000 0.437 214 D N -0.573 119.702 120.400 -0.209 0.000 2.123 214 D HA -0.296 4.342 4.640 -0.003 0.000 0.196 214 D C 1.896 178.143 176.300 -0.088 0.000 0.992 214 D CA 1.528 55.485 54.000 -0.071 0.000 0.833 214 D CB 0.134 40.913 40.800 -0.035 0.000 0.954 214 D HN 0.652 nan 8.370 nan 0.000 0.455 215 E N 0.058 120.137 120.200 -0.203 0.000 2.077 215 E HA -0.171 4.177 4.350 -0.003 0.000 0.193 215 E C 2.069 178.331 176.600 -0.563 0.000 0.989 215 E CA 1.050 57.289 56.400 -0.269 0.000 0.800 215 E CB -0.089 29.463 29.700 -0.247 0.000 0.746 215 E HN 0.289 nan 8.360 nan 0.000 0.452 216 A N 1.082 123.410 122.820 -0.820 0.000 1.877 216 A HA -0.228 4.090 4.320 -0.003 0.000 0.216 216 A C 1.880 179.208 177.584 -0.427 0.000 1.186 216 A CA 1.875 53.267 52.037 -1.074 0.000 0.620 216 A CB -0.845 17.745 19.000 -0.683 0.000 0.822 216 A HN 0.363 nan 8.150 nan 0.000 0.443 217 N N -0.700 117.889 118.700 -0.185 0.000 2.106 217 N HA -0.138 4.600 4.740 -0.003 0.000 0.188 217 N C 1.936 177.475 175.510 0.047 0.000 1.029 217 N CA 1.964 55.014 53.050 -0.001 0.000 0.848 217 N CB -0.233 38.331 38.487 0.128 0.000 1.007 217 N HN 0.693 nan 8.380 nan 0.000 0.423 218 T N -2.423 112.169 114.554 0.063 0.000 2.942 218 T HA -0.006 4.342 4.350 -0.003 0.000 0.265 218 T C 1.937 176.621 174.700 -0.028 0.000 1.062 218 T CA 1.109 63.265 62.100 0.093 0.000 1.139 218 T CB -0.557 68.336 68.868 0.042 0.000 0.883 218 T HN -0.013 nan 8.240 nan 0.000 0.468 219 T N 2.105 116.599 114.554 -0.100 0.000 2.788 219 T HA -0.064 4.284 4.350 -0.003 0.000 0.268 219 T C 2.109 176.737 174.700 -0.120 0.000 1.044 219 T CA 1.859 63.918 62.100 -0.068 0.000 1.139 219 T CB -0.663 68.209 68.868 0.008 0.000 0.867 219 T HN 0.540 nan 8.240 nan 0.000 0.454 220 T N 0.286 114.673 114.554 -0.277 0.000 2.937 220 T HA 0.043 4.391 4.350 -0.003 0.000 0.260 220 T C 0.935 175.226 174.700 -0.681 0.000 1.051 220 T CA 0.779 62.542 62.100 -0.561 0.000 1.141 220 T CB -0.135 68.178 68.868 -0.923 0.000 0.879 220 T HN 0.424 nan 8.240 nan 0.000 0.459 221 Y N 0.809 121.040 120.300 -0.115 0.000 2.500 221 Y HA 0.520 5.067 4.550 -0.005 0.000 0.246 221 Y C 1.306 177.182 175.900 -0.040 0.000 1.146 221 Y CA -0.607 57.347 58.100 -0.243 0.000 1.230 221 Y CB 0.243 38.282 38.460 -0.702 0.000 1.214 221 Y HN 0.336 nan 8.280 nan 0.000 0.526 222 G N 0.909 109.771 108.800 0.105 0.000 2.663 222 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.686 222 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.686 222 G C -0.887 174.043 174.900 0.050 0.000 1.288 222 G CA -1.061 44.071 45.100 0.053 0.000 0.836 222 G HN 0.288 nan 8.290 nan 0.000 0.584 223 N N 1.925 120.558 118.700 -0.112 0.000 2.497 223 N HA 0.495 5.233 4.740 -0.003 0.000 0.271 223 N C -2.282 173.072 175.510 -0.261 0.000 1.142 223 N CA -0.802 52.126 53.050 -0.204 0.000 0.965 223 N CB 0.924 39.232 38.487 -0.298 0.000 1.077 223 N HN 0.395 nan 8.380 nan 0.000 0.462 224 P HA -0.061 nan 4.420 nan 0.000 0.266 224 P C -0.815 176.322 177.300 -0.271 0.000 1.193 224 P CA 0.407 63.242 63.100 -0.440 0.000 0.770 224 P CB 0.482 31.917 31.700 -0.442 0.000 0.836 225 E N 1.628 121.677 120.200 -0.252 0.000 2.429 225 E HA 0.436 4.784 4.350 -0.003 0.000 0.276 225 E C -0.730 175.633 176.600 -0.394 0.000 0.953 225 E CA -1.043 55.193 56.400 -0.273 0.000 0.787 225 E CB 0.994 30.600 29.700 -0.157 0.000 1.307 225 E HN 0.154 nan 8.360 nan 0.000 0.458 226 I N 1.619 121.896 120.570 -0.488 0.000 2.741 226 I HA 0.019 4.187 4.170 -0.003 0.000 0.288 226 I C -0.399 175.542 176.117 -0.293 0.000 1.192 226 I CA 1.031 61.997 61.300 -0.556 0.000 1.426 226 I CB 0.069 37.784 38.000 -0.476 0.000 1.367 226 I HN 0.470 nan 8.210 nan 0.000 0.563 227 T N 5.944 120.342 114.554 -0.259 0.000 2.952 227 T HA 0.224 4.572 4.350 -0.003 0.000 0.305 227 T C -0.677 174.005 174.700 -0.030 0.000 1.064 227 T CA -0.683 61.366 62.100 -0.085 0.000 1.008 227 T CB 1.813 70.714 68.868 0.056 0.000 1.078 227 T HN 0.543 nan 8.240 nan 0.000 0.459 228 Q N 2.532 122.326 119.800 -0.010 0.000 2.303 228 Q HA 0.560 4.898 4.340 -0.003 0.000 0.257 228 Q C -1.206 174.803 176.000 0.015 0.000 0.941 228 Q CA -0.531 55.281 55.803 0.014 0.000 0.931 228 Q CB 0.744 29.485 28.738 0.005 0.000 1.215 228 Q HN 0.482 nan 8.270 nan 0.000 0.437 229 V N 4.805 124.745 119.914 0.044 0.000 2.370 229 V HA 0.163 4.281 4.120 -0.003 0.000 0.279 229 V C 0.135 176.241 176.094 0.020 0.000 1.029 229 V CA -0.950 61.361 62.300 0.019 0.000 0.870 229 V CB 1.234 33.097 31.823 0.066 0.000 0.984 229 V HN 0.753 nan 8.190 nan 0.000 0.451 230 N N 4.240 122.937 118.700 -0.005 0.000 2.483 230 N HA 0.129 4.867 4.740 -0.003 0.000 0.264 230 N C 0.645 176.199 175.510 0.073 0.000 1.197 230 N CA -0.000 53.066 53.050 0.027 0.000 0.927 230 N CB 0.747 39.241 38.487 0.011 0.000 1.065 230 N HN 0.739 nan 8.380 nan 0.000 0.461 231 I N 0.014 120.637 120.570 0.087 0.000 4.082 231 I HA 0.481 4.649 4.170 -0.003 0.000 0.337 231 I C 0.932 177.132 176.117 0.139 0.000 1.352 231 I CA -0.673 60.697 61.300 0.117 0.000 1.097 231 I CB 0.091 38.135 38.000 0.073 0.000 1.048 231 I HN 0.311 nan 8.210 nan 0.000 0.393 232 G N 1.898 110.778 108.800 0.133 0.000 2.553 232 G HA2 0.492 4.450 3.960 -0.003 0.000 0.278 232 G HA3 0.492 4.450 3.960 -0.003 0.000 0.278 232 G C -0.179 174.882 174.900 0.268 0.000 1.349 232 G CA 0.266 45.461 45.100 0.157 0.000 1.037 232 G HN 0.277 nan 8.290 nan 0.000 0.508 233 V N -3.012 117.055 119.914 0.254 0.000 3.126 233 V HA 0.971 5.089 4.120 -0.003 0.000 0.314 233 V C 0.583 176.818 176.094 0.235 0.000 1.138 233 V CA -0.163 62.350 62.300 0.356 0.000 1.034 233 V CB 1.338 33.324 31.823 0.273 0.000 1.075 233 V HN 1.134 nan 8.190 nan 0.000 0.442 234 G N 0.440 109.407 108.800 0.278 0.000 2.583 234 G HA2 0.521 4.479 3.960 -0.003 0.000 0.280 234 G HA3 0.521 4.479 3.960 -0.003 0.000 0.280 234 G C -0.001 174.965 174.900 0.110 0.000 1.376 234 G CA -0.721 44.471 45.100 0.153 0.000 1.043 234 G HN 0.749 nan 8.290 nan 0.000 0.538 235 K N 0.415 120.855 120.400 0.068 0.000 2.455 235 K HA 0.176 4.494 4.320 -0.003 0.000 0.206 235 K C -0.202 176.409 176.600 0.018 0.000 1.027 235 K CA -0.266 56.038 56.287 0.029 0.000 1.113 235 K CB 0.358 32.871 32.500 0.021 0.000 0.850 235 K HN 0.270 nan 8.250 nan 0.000 0.503 236 N N 2.249 120.973 118.700 0.041 0.000 2.466 236 N HA 0.292 5.030 4.740 -0.003 0.000 0.294 236 N C -2.625 172.886 175.510 0.003 0.000 1.129 236 N CA -1.767 51.300 53.050 0.029 0.000 0.931 236 N CB 0.988 39.508 38.487 0.055 0.000 1.193 236 N HN -0.064 nan 8.380 nan 0.000 0.500 237 P HA 0.105 nan 4.420 nan 0.000 0.267 237 P C -0.101 177.192 177.300 -0.012 0.000 1.200 237 P CA -0.026 63.025 63.100 -0.082 0.000 0.772 237 P CB 0.568 32.231 31.700 -0.063 0.000 0.855 238 G N 1.182 109.940 108.800 -0.070 0.000 2.630 238 G HA2 0.706 4.664 3.960 -0.003 0.000 0.296 238 G HA3 0.706 4.664 3.960 -0.003 0.000 0.296 238 G C -1.308 173.746 174.900 0.257 0.000 1.285 238 G CA -0.879 44.339 45.100 0.196 0.000 0.958 238 G HN 0.396 nan 8.290 nan 0.000 0.479 239 I N 0.181 120.921 120.570 0.284 0.000 2.433 239 I HA 0.339 4.507 4.170 -0.003 0.000 0.292 239 I C -1.007 175.060 176.117 -0.083 0.000 1.001 239 I CA -0.783 60.574 61.300 0.094 0.000 1.119 239 I CB 2.162 40.092 38.000 -0.118 0.000 1.289 239 I HN 0.212 nan 8.210 nan 0.000 0.438 240 L N 7.737 128.663 121.223 -0.494 0.000 2.272 240 L HA 0.559 4.897 4.340 -0.003 0.000 0.289 240 L C -0.752 175.802 176.870 -0.525 0.000 1.032 240 L CA -0.090 54.265 54.840 -0.809 0.000 0.810 240 L CB 1.155 42.232 42.059 -1.636 0.000 1.205 240 L HN 0.499 nan 8.230 nan 0.000 0.422 241 I N 4.018 124.366 120.570 -0.369 0.000 2.377 241 I HA 0.538 4.706 4.170 -0.003 0.000 0.293 241 I C -0.363 175.652 176.117 -0.171 0.000 0.987 241 I CA 0.132 61.242 61.300 -0.315 0.000 1.185 241 I CB 1.519 39.293 38.000 -0.376 0.000 1.341 241 I HN 0.715 nan 8.210 nan 0.000 0.455 242 S N 4.063 119.698 115.700 -0.108 0.000 2.709 242 S HA 0.962 5.430 4.470 -0.003 0.000 0.302 242 S C -0.035 174.608 174.600 0.073 0.000 1.127 242 S CA 0.358 58.607 58.200 0.083 0.000 0.905 242 S CB 1.474 64.820 63.200 0.244 0.000 1.151 242 S HN 1.281 nan 8.310 nan 0.000 0.510 243 G N 1.583 110.452 108.800 0.115 0.000 2.496 243 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.243 243 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.243 243 G C -0.175 174.694 174.900 -0.052 0.000 1.176 243 G CA 0.683 45.871 45.100 0.146 0.000 0.940 243 G HN 0.905 nan 8.290 nan 0.000 0.573 244 H N 0.117 119.243 119.070 0.093 0.000 3.622 244 H HA 0.309 4.863 4.556 -0.003 0.000 0.259 244 H C 0.273 175.503 175.328 -0.163 0.000 1.145 244 H CA 0.218 56.253 56.048 -0.022 0.000 1.178 244 H CB 0.714 30.451 29.762 -0.040 0.000 1.542 244 H HN 0.440 nan 8.280 nan 0.000 0.586 245 D N 1.799 122.232 120.400 0.054 0.000 2.336 245 D HA 0.029 4.667 4.640 -0.003 0.000 0.249 245 D C 0.966 177.262 176.300 -0.006 0.000 1.213 245 D CA 0.013 54.048 54.000 0.059 0.000 0.870 245 D CB 1.009 41.978 40.800 0.282 0.000 1.076 245 D HN 0.308 nan 8.370 nan 0.000 0.483 246 L N 3.809 125.029 121.223 -0.005 0.000 2.313 246 L HA -0.041 4.297 4.340 -0.003 0.000 0.214 246 L C 2.463 179.296 176.870 -0.061 0.000 1.119 246 L CA 0.426 55.205 54.840 -0.102 0.000 0.809 246 L CB -0.117 41.887 42.059 -0.091 0.000 0.933 246 L HN 0.376 nan 8.230 nan 0.000 0.449 247 K N 0.416 120.913 120.400 0.162 0.000 2.103 247 K HA -0.163 4.155 4.320 -0.003 0.000 0.204 247 K C 1.531 178.196 176.600 0.108 0.000 1.052 247 K CA 1.323 57.751 56.287 0.234 0.000 0.945 247 K CB 0.151 32.817 32.500 0.276 0.000 0.722 247 K HN 0.167 nan 8.250 nan 0.000 0.443 248 D N 0.758 121.207 120.400 0.082 0.000 2.123 248 D HA -0.205 4.433 4.640 -0.003 0.000 0.196 248 D C 1.771 177.983 176.300 -0.146 0.000 0.992 248 D CA 1.194 55.243 54.000 0.082 0.000 0.833 248 D CB -0.146 40.698 40.800 0.074 0.000 0.954 248 D HN 0.201 nan 8.370 nan 0.000 0.455 249 M N 1.212 120.613 119.600 -0.332 0.000 2.080 249 M HA -0.101 4.377 4.480 -0.003 0.000 0.260 249 M C 1.951 177.842 176.300 -0.681 0.000 1.068 249 M CA 1.598 56.508 55.300 -0.650 0.000 1.109 249 M CB -0.598 31.445 32.600 -0.928 0.000 1.342 249 M HN -0.019 nan 8.290 nan 0.000 0.405 250 A N -0.446 122.092 122.820 -0.471 0.000 1.908 250 A HA -0.215 4.103 4.320 -0.003 0.000 0.218 250 A C 2.071 179.614 177.584 -0.067 0.000 1.181 250 A CA 2.149 54.102 52.037 -0.140 0.000 0.627 250 A CB -0.923 18.227 19.000 0.250 0.000 0.818 250 A HN 0.709 nan 8.150 nan 0.000 0.445 251 E N -0.974 119.233 120.200 0.011 0.000 2.107 251 E HA -0.116 4.232 4.350 -0.003 0.000 0.191 251 E C 1.952 178.596 176.600 0.073 0.000 0.982 251 E CA 0.982 57.449 56.400 0.111 0.000 0.809 251 E CB -0.208 29.630 29.700 0.230 0.000 0.756 251 E HN 0.500 nan 8.360 nan 0.000 0.459 252 L N 1.054 122.213 121.223 -0.105 0.000 2.046 252 L HA -0.153 4.185 4.340 -0.003 0.000 0.208 252 L C 2.002 178.693 176.870 -0.298 0.000 1.077 252 L CA 1.474 56.128 54.840 -0.309 0.000 0.747 252 L CB -0.249 41.401 42.059 -0.681 0.000 0.896 252 L HN 0.101 nan 8.230 nan 0.000 0.432 253 L N -0.710 120.236 121.223 -0.462 0.000 2.046 253 L HA -0.240 4.098 4.340 -0.003 0.000 0.208 253 L C 2.591 179.227 176.870 -0.390 0.000 1.077 253 L CA 1.560 56.026 54.840 -0.624 0.000 0.747 253 L CB -0.548 40.812 42.059 -1.164 0.000 0.896 253 L HN 0.228 nan 8.230 nan 0.000 0.432 254 K N -0.409 119.859 120.400 -0.220 0.000 2.097 254 K HA -0.197 4.121 4.320 -0.003 0.000 0.206 254 K C 2.146 178.758 176.600 0.019 0.000 1.049 254 K CA 1.315 57.607 56.287 0.007 0.000 0.933 254 K CB -0.094 32.459 32.500 0.088 0.000 0.717 254 K HN 0.386 nan 8.250 nan 0.000 0.442 255 Q N -0.310 119.494 119.800 0.007 0.000 2.245 255 Q HA -0.074 4.264 4.340 -0.003 0.000 0.201 255 Q C 1.804 177.798 176.000 -0.011 0.000 0.955 255 Q CA 1.600 57.417 55.803 0.022 0.000 0.870 255 Q CB 0.205 28.991 28.738 0.080 0.000 0.945 255 Q HN 0.439 nan 8.270 nan 0.000 0.461 256 T N -2.296 112.243 114.554 -0.024 0.000 3.081 256 T HA 0.021 4.369 4.350 -0.003 0.000 0.255 256 T C 0.617 175.185 174.700 -0.219 0.000 1.113 256 T CA -0.195 61.878 62.100 -0.045 0.000 1.082 256 T CB 0.083 68.983 68.868 0.055 0.000 0.939 256 T HN 0.122 nan 8.240 nan 0.000 0.506 257 E N 1.195 121.265 120.200 -0.216 0.000 2.465 257 E HA 0.326 4.674 4.350 -0.003 0.000 0.260 257 E C 1.248 177.712 176.600 -0.227 0.000 0.980 257 E CA 0.774 56.950 56.400 -0.372 0.000 0.927 257 E CB -0.377 29.336 29.700 0.022 0.000 0.934 257 E HN 0.509 nan 8.360 nan 0.000 0.459 258 G N 3.024 111.671 108.800 -0.255 0.000 2.159 258 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.256 258 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.256 258 G C 0.799 175.640 174.900 -0.099 0.000 0.977 258 G CA 0.828 45.855 45.100 -0.122 0.000 0.652 258 G HN 0.714 nan 8.290 nan 0.000 0.531 259 T N -2.751 111.729 114.554 -0.123 0.000 3.044 259 T HA 0.444 4.792 4.350 -0.003 0.000 0.250 259 T C 2.416 177.085 174.700 -0.051 0.000 1.081 259 T CA 1.643 63.700 62.100 -0.072 0.000 1.040 259 T CB 0.422 69.252 68.868 -0.063 0.000 0.962 259 T HN 2.159 nan 8.240 nan 0.000 0.506 260 G N 0.721 109.488 108.800 -0.055 0.000 2.176 260 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.253 260 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.253 260 G C 0.023 174.924 174.900 0.002 0.000 0.979 260 G CA -0.009 45.079 45.100 -0.020 0.000 0.641 260 G HN 0.727 nan 8.290 nan 0.000 0.530 261 V N 1.870 121.785 119.914 0.002 0.000 2.394 261 V HA 0.495 4.613 4.120 -0.003 0.000 0.282 261 V C 0.014 176.181 176.094 0.122 0.000 1.031 261 V CA -0.951 61.375 62.300 0.042 0.000 0.881 261 V CB 1.641 33.474 31.823 0.016 0.000 0.982 261 V HN 0.232 nan 8.190 nan 0.000 0.451 262 D N 2.707 123.199 120.400 0.153 0.000 2.329 262 D HA 0.466 5.104 4.640 -0.003 0.000 0.246 262 D C -0.330 176.058 176.300 0.147 0.000 1.111 262 D CA -0.082 54.021 54.000 0.172 0.000 0.941 262 D CB 2.049 42.925 40.800 0.126 0.000 1.169 262 D HN 0.253 nan 8.370 nan 0.000 0.441 263 V N 1.829 121.727 119.914 -0.027 0.000 2.513 263 V HA 0.340 4.458 4.120 -0.003 0.000 0.299 263 V C -0.933 175.110 176.094 -0.085 0.000 1.035 263 V CA -0.620 61.617 62.300 -0.105 0.000 0.889 263 V CB 0.944 32.517 31.823 -0.417 0.000 0.988 263 V HN 0.380 nan 8.190 nan 0.000 0.440 264 Y N 1.485 121.757 120.300 -0.046 0.000 2.499 264 Y HA 0.626 5.175 4.550 -0.001 0.000 0.347 264 Y C 0.710 176.562 175.900 -0.081 0.000 0.987 264 Y CA -0.813 57.313 58.100 0.044 0.000 1.044 264 Y CB 2.267 40.763 38.460 0.060 0.000 1.245 264 Y HN 0.728 nan 8.280 nan 0.000 0.461 265 T N -1.057 113.627 114.554 0.216 0.000 2.927 265 T HA 0.447 4.795 4.350 -0.003 0.000 0.281 265 T C -1.015 173.783 174.700 0.164 0.000 0.998 265 T CA -0.594 61.561 62.100 0.092 0.000 1.019 265 T CB 1.738 70.672 68.868 0.110 0.000 1.061 265 T HN 0.780 nan 8.240 nan 0.000 0.518 266 H N -0.905 118.163 119.070 -0.002 0.000 2.894 266 H HA 0.487 5.041 4.556 -0.003 0.000 0.367 266 H C 0.737 176.084 175.328 0.032 0.000 1.144 266 H CA 0.437 56.502 56.048 0.030 0.000 1.180 266 H CB 1.379 31.166 29.762 0.042 0.000 1.758 266 H HN 1.163 nan 8.280 nan 0.000 0.541 267 G N 4.226 112.636 108.800 -0.650 0.000 2.565 267 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.295 267 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.295 267 G C 0.651 175.549 174.900 -0.003 0.000 1.165 267 G CA 0.506 45.346 45.100 -0.433 0.000 0.977 267 G HN 0.630 nan 8.290 nan 0.000 0.546 268 E N 0.721 120.876 120.200 -0.073 0.000 2.494 268 E HA 0.128 4.476 4.350 -0.003 0.000 0.193 268 E C 2.195 178.692 176.600 -0.172 0.000 1.074 268 E CA 0.236 56.523 56.400 -0.187 0.000 0.867 268 E CB -0.043 29.251 29.700 -0.676 0.000 0.924 268 E HN 0.440 nan 8.360 nan 0.000 0.502 269 M N -0.122 119.423 119.600 -0.092 0.000 2.502 269 M HA 0.021 4.499 4.480 -0.003 0.000 0.243 269 M C 1.934 178.206 176.300 -0.046 0.000 1.130 269 M CA 0.113 55.366 55.300 -0.078 0.000 1.055 269 M CB -0.575 31.967 32.600 -0.095 0.000 1.457 269 M HN 0.109 nan 8.290 nan 0.000 0.488 270 L N 2.590 123.796 121.223 -0.027 0.000 2.051 270 L HA -0.110 4.228 4.340 -0.003 0.000 0.214 270 L C -0.972 175.703 176.870 -0.324 0.000 1.076 270 L CA 2.466 57.259 54.840 -0.078 0.000 0.758 270 L CB -1.873 40.174 42.059 -0.020 0.000 0.890 270 L HN 0.098 nan 8.230 nan 0.000 0.433 271 P HA -0.053 nan 4.420 nan 0.000 0.228 271 P C 1.450 178.684 177.300 -0.110 0.000 1.151 271 P CA 1.364 64.133 63.100 -0.552 0.000 0.770 271 P CB -0.236 31.463 31.700 -0.002 0.000 0.786 272 A N 0.131 122.999 122.820 0.080 0.000 2.024 272 A HA -0.238 4.080 4.320 -0.003 0.000 0.220 272 A C 2.106 180.013 177.584 0.538 0.000 1.164 272 A CA 1.491 53.741 52.037 0.356 0.000 0.643 272 A CB -1.342 17.668 19.000 0.016 0.000 0.806 272 A HN 0.193 nan 8.150 nan 0.000 0.451 273 N N -1.124 117.713 118.700 0.228 0.000 2.364 273 N HA -0.154 4.584 4.740 -0.003 0.000 0.183 273 N C 0.752 176.378 175.510 0.193 0.000 1.022 273 N CA 1.306 54.401 53.050 0.076 0.000 0.883 273 N CB -0.232 38.160 38.487 -0.158 0.000 0.965 273 N HN 0.636 nan 8.380 nan 0.000 0.438 274 Y N -0.692 119.712 120.300 0.173 0.000 2.500 274 Y HA 0.150 4.698 4.550 -0.004 0.000 0.270 274 Y C 0.192 176.046 175.900 -0.076 0.000 1.134 274 Y CA -0.701 57.386 58.100 -0.021 0.000 1.293 274 Y CB -0.671 37.707 38.460 -0.138 0.000 1.063 274 Y HN -0.067 nan 8.280 nan 0.000 0.534 275 Y N 1.474 121.888 120.300 0.189 0.000 2.313 275 Y HA 0.240 4.788 4.550 -0.003 0.000 0.332 275 Y C -1.289 174.607 175.900 -0.008 0.000 1.071 275 Y CA -2.663 55.455 58.100 0.031 0.000 1.169 275 Y CB 0.717 39.087 38.460 -0.150 0.000 1.192 275 Y HN -0.115 nan 8.280 nan 0.000 0.487 276 P HA -0.264 nan 4.420 nan 0.000 0.216 276 P C 1.152 178.485 177.300 0.055 0.000 1.150 276 P CA 2.298 65.431 63.100 0.055 0.000 0.843 276 P CB 0.200 31.909 31.700 0.015 0.000 0.787 277 A N -1.714 121.096 122.820 -0.016 0.000 2.019 277 A HA -0.156 4.162 4.320 -0.003 0.000 0.219 277 A C 1.628 179.320 177.584 0.180 0.000 1.164 277 A CA 1.429 53.457 52.037 -0.015 0.000 0.644 277 A CB -1.413 17.549 19.000 -0.063 0.000 0.805 277 A HN 0.100 nan 8.150 nan 0.000 0.449 278 F N -0.517 119.605 119.950 0.286 0.000 2.656 278 F HA 0.205 4.730 4.527 -0.004 0.000 0.291 278 F C 1.911 177.978 175.800 0.445 0.000 1.122 278 F CA 0.278 58.517 58.000 0.398 0.000 1.427 278 F CB -0.362 38.823 39.000 0.308 0.000 1.125 278 F HN 0.098 nan 8.300 nan 0.000 0.583 279 K N 0.972 121.613 120.400 0.401 0.000 2.362 279 K HA -0.159 4.159 4.320 -0.003 0.000 0.200 279 K C 1.619 178.307 176.600 0.147 0.000 1.046 279 K CA 1.082 57.494 56.287 0.209 0.000 0.952 279 K CB -0.160 32.403 32.500 0.105 0.000 0.753 279 K HN 0.310 nan 8.250 nan 0.000 0.466 280 K N -0.427 120.036 120.400 0.104 0.000 2.504 280 K HA -0.069 4.249 4.320 -0.003 0.000 0.195 280 K C -0.218 176.324 176.600 -0.098 0.000 1.036 280 K CA 0.768 57.021 56.287 -0.057 0.000 0.984 280 K CB -0.100 32.294 32.500 -0.175 0.000 0.788 280 K HN -0.007 nan 8.250 nan 0.000 0.488 281 Y N 1.336 121.739 120.300 0.173 0.000 2.367 281 Y HA 0.224 4.774 4.550 0.001 0.000 0.342 281 Y C -1.685 174.305 175.900 0.150 0.000 0.979 281 Y CA -2.773 55.438 58.100 0.186 0.000 1.161 281 Y CB 1.271 39.815 38.460 0.140 0.000 1.155 281 Y HN -0.057 nan 8.280 nan 0.000 0.503 282 P HA -0.172 nan 4.420 nan 0.000 0.223 282 P C 1.026 178.447 177.300 0.201 0.000 1.151 282 P CA 1.480 64.693 63.100 0.188 0.000 0.787 282 P CB 0.128 31.916 31.700 0.146 0.000 0.788 283 H N -2.723 116.428 119.070 0.136 0.000 2.547 283 H HA 0.067 4.620 4.556 -0.004 0.000 0.266 283 H C 0.096 175.472 175.328 0.081 0.000 0.988 283 H CA -0.358 55.734 56.048 0.074 0.000 1.147 283 H CB -0.802 28.989 29.762 0.049 0.000 1.365 283 H HN 0.053 nan 8.280 nan 0.000 0.589 284 F N 2.920 122.649 119.950 -0.369 0.000 2.439 284 F HA 0.235 4.762 4.527 -0.001 0.000 0.356 284 F C 0.586 176.232 175.800 -0.257 0.000 1.161 284 F CA -1.008 56.775 58.000 -0.362 0.000 1.151 284 F CB 0.239 39.075 39.000 -0.274 0.000 1.222 284 F HN -0.127 nan 8.300 nan 0.000 0.558 285 V N 5.497 125.312 119.914 -0.165 0.000 2.407 285 V HA 0.217 4.335 4.120 -0.003 0.000 0.245 285 V C 1.461 177.381 176.094 -0.289 0.000 1.041 285 V CA 1.537 63.634 62.300 -0.338 0.000 1.040 285 V CB -0.884 30.501 31.823 -0.730 0.000 0.671 285 V HN 1.002 nan 8.190 nan 0.000 0.455 286 G N -0.781 107.882 108.800 -0.229 0.000 2.373 286 G HA2 0.017 3.975 3.960 -0.003 0.000 0.250 286 G HA3 0.017 3.975 3.960 -0.003 0.000 0.250 286 G C -1.406 173.589 174.900 0.158 0.000 1.304 286 G CA -0.201 44.839 45.100 -0.099 0.000 0.948 286 G HN 0.182 nan 8.290 nan 0.000 0.474 287 N N -0.395 118.424 118.700 0.199 0.000 2.342 287 N HA 0.545 5.283 4.740 -0.003 0.000 0.293 287 N C -1.772 173.940 175.510 0.336 0.000 1.026 287 N CA -0.377 52.827 53.050 0.257 0.000 0.857 287 N CB 2.060 40.644 38.487 0.162 0.000 1.256 287 N HN 0.510 nan 8.380 nan 0.000 0.484 288 Y N 3.178 123.605 120.300 0.212 0.000 2.331 288 Y HA 0.468 5.015 4.550 -0.004 0.000 0.338 288 Y C 0.668 176.632 175.900 0.107 0.000 0.992 288 Y CA 0.906 59.107 58.100 0.168 0.000 1.121 288 Y CB 0.834 39.368 38.460 0.123 0.000 1.184 288 Y HN 0.892 nan 8.280 nan 0.000 0.469 289 G N 2.971 111.541 108.800 -0.383 0.000 2.542 289 G HA2 0.108 4.066 3.960 -0.003 0.000 0.235 289 G HA3 0.108 4.066 3.960 -0.003 0.000 0.235 289 G C 0.009 174.725 174.900 -0.307 0.000 1.286 289 G CA -0.215 44.658 45.100 -0.377 0.000 0.904 289 G HN 1.366 nan 8.290 nan 0.000 0.577 290 G N -1.446 107.066 108.800 -0.481 0.000 3.302 290 G HA2 0.733 4.691 3.960 -0.003 0.000 0.170 290 G HA3 0.733 4.691 3.960 -0.003 0.000 0.170 290 G C 0.461 174.567 174.900 -1.323 0.000 1.119 290 G CA 1.149 45.797 45.100 -0.754 0.000 0.826 290 G HN 1.739 nan 8.290 nan 0.000 0.646 291 S N -0.272 114.666 115.700 -1.269 0.000 2.600 291 S HA 0.156 4.624 4.470 -0.003 0.000 0.265 291 S C 1.518 175.599 174.600 -0.865 0.000 1.325 291 S CA 0.134 57.659 58.200 -1.125 0.000 1.002 291 S CB 0.099 62.824 63.200 -0.792 0.000 0.921 291 S HN 0.568 nan 8.310 nan 0.000 0.554 292 W N 3.151 124.200 121.300 -0.418 0.000 2.350 292 W HA -0.113 4.545 4.660 -0.004 0.000 0.289 292 W C 1.608 178.001 176.519 -0.209 0.000 1.215 292 W CA 1.092 58.329 57.345 -0.180 0.000 1.236 292 W CB -1.111 28.360 29.460 0.019 0.000 1.130 292 W HN 0.898 nan 8.180 nan 0.000 0.541 293 W N 1.811 122.497 121.300 -1.024 0.000 2.937 293 W HA 0.112 4.771 4.660 -0.003 0.000 0.245 293 W C 0.893 177.133 176.519 -0.465 0.000 1.306 293 W CA 0.476 57.253 57.345 -0.947 0.000 1.470 293 W CB -1.397 27.144 29.460 -1.531 0.000 1.132 293 W HN 0.125 nan 8.180 nan 0.000 0.675 294 Q N 1.440 120.625 119.800 -1.025 0.000 2.280 294 Q HA -0.067 4.271 4.340 -0.003 0.000 0.202 294 Q C 2.310 178.002 176.000 -0.513 0.000 0.903 294 Q CA 0.426 55.753 55.803 -0.794 0.000 0.948 294 Q CB 0.079 28.213 28.738 -1.006 0.000 1.058 294 Q HN 0.548 nan 8.270 nan 0.000 0.493 295 Q N -0.413 119.080 119.800 -0.512 0.000 2.311 295 Q HA -0.109 4.229 4.340 -0.003 0.000 0.203 295 Q C 0.755 176.338 176.000 -0.696 0.000 0.954 295 Q CA 1.171 56.450 55.803 -0.874 0.000 0.885 295 Q CB -0.091 27.781 28.738 -1.444 0.000 0.963 295 Q HN 0.354 nan 8.270 nan 0.000 0.471 296 N N 2.324 120.848 118.700 -0.294 0.000 2.043 296 N HA -0.117 4.621 4.740 -0.003 0.000 0.193 296 N C -1.025 174.483 175.510 -0.003 0.000 1.037 296 N CA 1.695 54.728 53.050 -0.028 0.000 0.851 296 N CB -0.640 37.872 38.487 0.043 0.000 1.027 296 N HN 0.355 nan 8.380 nan 0.000 0.422 297 P HA -0.084 nan 4.420 nan 0.000 0.222 297 P C 0.422 177.707 177.300 -0.025 0.000 1.153 297 P CA 1.394 64.481 63.100 -0.021 0.000 0.798 297 P CB 0.156 31.826 31.700 -0.050 0.000 0.796 298 E N -1.246 118.890 120.200 -0.108 0.000 2.122 298 E HA -0.044 4.304 4.350 -0.003 0.000 0.190 298 E C 1.862 178.569 176.600 0.179 0.000 0.977 298 E CA 0.607 57.019 56.400 0.020 0.000 0.820 298 E CB -0.339 29.303 29.700 -0.096 0.000 0.770 298 E HN 0.124 nan 8.360 nan 0.000 0.462 299 F N 1.715 121.490 119.950 -0.291 0.000 2.171 299 F HA -0.133 4.392 4.527 -0.004 0.000 0.300 299 F C 2.416 177.953 175.800 -0.438 0.000 1.090 299 F CA 1.187 58.852 58.000 -0.557 0.000 1.293 299 F CB -0.877 37.423 39.000 -1.168 0.000 1.013 299 F HN 0.038 nan 8.300 nan 0.000 0.486 300 E N 0.804 120.959 120.200 -0.076 0.000 2.038 300 E HA -0.200 4.148 4.350 -0.003 0.000 0.195 300 E C 2.257 178.910 176.600 0.089 0.000 1.000 300 E CA 2.212 58.690 56.400 0.128 0.000 0.803 300 E CB -0.300 29.523 29.700 0.205 0.000 0.750 300 E HN 0.249 nan 8.360 nan 0.000 0.448 301 S N -0.720 115.045 115.700 0.108 0.000 2.481 301 S HA -0.095 4.373 4.470 -0.003 0.000 0.231 301 S C 1.901 176.532 174.600 0.052 0.000 0.996 301 S CA 0.502 58.763 58.200 0.102 0.000 0.942 301 S CB -0.570 62.718 63.200 0.147 0.000 0.768 301 S HN 0.379 nan 8.310 nan 0.000 0.520 302 F N 3.124 122.998 119.950 -0.127 0.000 2.269 302 F HA -0.071 4.454 4.527 -0.004 0.000 0.301 302 F C 1.259 176.842 175.800 -0.363 0.000 1.082 302 F CA 1.345 59.041 58.000 -0.506 0.000 1.360 302 F CB -0.376 38.281 39.000 -0.571 0.000 1.041 302 F HN 0.174 nan 8.300 nan 0.000 0.512 303 N N -1.129 117.406 118.700 -0.275 0.000 2.887 303 N HA -0.190 4.548 4.740 -0.003 0.000 0.219 303 N C 0.662 176.032 175.510 -0.232 0.000 0.855 303 N CA 1.340 54.241 53.050 -0.248 0.000 1.164 303 N CB -1.700 36.606 38.487 -0.301 0.000 0.969 303 N HN 0.511 nan 8.380 nan 0.000 0.610 304 G N 0.548 109.128 108.800 -0.367 0.000 2.531 304 G HA2 0.614 4.572 3.960 -0.003 0.000 0.313 304 G HA3 0.614 4.572 3.960 -0.003 0.000 0.313 304 G C -2.679 172.305 174.900 0.140 0.000 1.238 304 G CA -0.790 44.251 45.100 -0.099 0.000 0.994 304 G HN -0.015 nan 8.290 nan 0.000 0.493 305 P HA 0.199 nan 4.420 nan 0.000 0.267 305 P C -0.725 176.542 177.300 -0.056 0.000 1.200 305 P CA 0.190 63.342 63.100 0.086 0.000 0.772 305 P CB 0.602 32.304 31.700 0.004 0.000 0.855 306 I N 2.512 123.001 120.570 -0.136 0.000 2.465 306 I HA 0.355 4.523 4.170 -0.003 0.000 0.291 306 I C -0.540 175.419 176.117 -0.263 0.000 1.014 306 I CA -0.565 60.464 61.300 -0.453 0.000 1.093 306 I CB 1.617 39.058 38.000 -0.931 0.000 1.267 306 I HN 0.110 nan 8.210 nan 0.000 0.431 307 L N 7.142 128.172 121.223 -0.321 0.000 2.298 307 L HA 0.516 4.854 4.340 -0.003 0.000 0.284 307 L C -1.269 175.499 176.870 -0.169 0.000 1.013 307 L CA -0.321 54.399 54.840 -0.199 0.000 0.824 307 L CB 0.906 42.775 42.059 -0.317 0.000 1.221 307 L HN 0.396 nan 8.230 nan 0.000 0.418 308 L N 5.477 126.668 121.223 -0.053 0.000 2.255 308 L HA 0.294 4.632 4.340 -0.003 0.000 0.289 308 L C 1.384 178.289 176.870 0.059 0.000 1.046 308 L CA 0.126 54.981 54.840 0.025 0.000 0.816 308 L CB 1.160 43.279 42.059 0.100 0.000 1.197 308 L HN 0.875 nan 8.230 nan 0.000 0.427 309 T N -1.357 113.236 114.554 0.065 0.000 3.054 309 T HA 0.051 4.399 4.350 -0.003 0.000 0.259 309 T C 0.820 175.604 174.700 0.140 0.000 1.092 309 T CA 0.705 62.862 62.100 0.095 0.000 1.121 309 T CB 0.242 69.164 68.868 0.089 0.000 0.912 309 T HN 0.640 nan 8.240 nan 0.000 0.489 310 T N -0.084 114.580 114.554 0.183 0.000 2.648 310 T HA 0.416 4.764 4.350 -0.003 0.000 0.304 310 T C -1.027 173.806 174.700 0.221 0.000 1.312 310 T CA -1.012 61.198 62.100 0.184 0.000 1.023 310 T CB 0.835 70.001 68.868 0.496 0.000 1.612 310 T HN 0.350 nan 8.240 nan 0.000 0.487 311 N N -0.440 118.401 118.700 0.235 0.000 2.340 311 N HA 0.125 4.863 4.740 -0.003 0.000 0.236 311 N C -0.536 175.151 175.510 0.295 0.000 1.296 311 N CA -0.337 52.855 53.050 0.237 0.000 0.896 311 N CB -0.148 38.449 38.487 0.184 0.000 1.127 311 N HN 0.765 nan 8.380 nan 0.000 0.442 312 C N 1.184 120.602 119.300 0.197 0.000 2.285 312 C HA 0.429 4.887 4.460 -0.003 0.000 0.335 312 C C 0.202 175.358 174.990 0.277 0.000 1.267 312 C CA -0.795 58.283 59.018 0.100 0.000 1.762 312 C CB -0.729 26.805 27.740 -0.343 0.000 2.365 312 C HN 0.640 nan 8.230 nan 0.000 0.527 313 L N 5.887 127.326 121.223 0.359 0.000 2.305 313 L HA 0.739 5.077 4.340 -0.003 0.000 0.284 313 L C -0.444 176.685 176.870 0.432 0.000 1.013 313 L CA 0.174 55.250 54.840 0.394 0.000 0.819 313 L CB 1.161 43.460 42.059 0.400 0.000 1.227 313 L HN 0.491 nan 8.230 nan 0.000 0.417 314 V N 6.701 126.759 119.914 0.240 0.000 2.612 314 V HA 0.546 4.664 4.120 -0.003 0.000 0.301 314 V C -1.987 174.002 176.094 -0.176 0.000 1.046 314 V CA -1.720 60.659 62.300 0.131 0.000 0.946 314 V CB 1.600 33.569 31.823 0.244 0.000 1.003 314 V HN 0.744 nan 8.190 nan 0.000 0.459 315 P HA 0.095 nan 4.420 nan 0.000 0.267 315 P C -0.603 176.623 177.300 -0.124 0.000 1.200 315 P CA -0.259 62.666 63.100 -0.291 0.000 0.772 315 P CB 0.300 31.796 31.700 -0.339 0.000 0.855 316 L N 3.200 124.367 121.223 -0.093 0.000 2.461 316 L HA 0.084 4.422 4.340 -0.003 0.000 0.272 316 L C 1.159 177.989 176.870 -0.067 0.000 1.197 316 L CA 0.590 55.354 54.840 -0.127 0.000 0.836 316 L CB -0.140 41.766 42.059 -0.256 0.000 1.105 316 L HN 0.231 nan 8.230 nan 0.000 0.477 317 K N 2.583 122.952 120.400 -0.051 0.000 2.219 317 K HA 0.105 4.423 4.320 -0.003 0.000 0.258 317 K C 0.982 177.554 176.600 -0.046 0.000 1.008 317 K CA -0.427 55.843 56.287 -0.028 0.000 0.928 317 K CB 0.459 32.959 32.500 -0.002 0.000 0.983 317 K HN 0.350 nan 8.250 nan 0.000 0.484 318 K N 1.526 121.909 120.400 -0.028 0.000 2.209 318 K HA -0.146 4.172 4.320 -0.003 0.000 0.204 318 K C 1.418 177.999 176.600 -0.033 0.000 1.048 318 K CA 1.203 57.472 56.287 -0.030 0.000 0.940 318 K CB 0.191 32.681 32.500 -0.017 0.000 0.729 318 K HN 0.624 nan 8.250 nan 0.000 0.451 319 E N 0.775 120.962 120.200 -0.022 0.000 2.481 319 E HA -0.044 4.304 4.350 -0.003 0.000 0.195 319 E C -0.265 176.325 176.600 -0.017 0.000 1.047 319 E CA -0.002 56.390 56.400 -0.013 0.000 0.867 319 E CB -0.549 29.152 29.700 0.001 0.000 0.858 319 E HN 0.260 nan 8.360 nan 0.000 0.513 320 N N 1.103 119.773 118.700 -0.050 0.000 2.508 320 N HA 0.056 4.794 4.740 -0.003 0.000 0.264 320 N C 0.464 175.896 175.510 -0.130 0.000 1.216 320 N CA 0.764 53.769 53.050 -0.075 0.000 0.943 320 N CB 0.940 39.295 38.487 -0.220 0.000 1.113 320 N HN 0.173 nan 8.380 nan 0.000 0.447 321 T N -2.492 112.032 114.554 -0.050 0.000 3.084 321 T HA 0.039 4.387 4.350 -0.003 0.000 0.270 321 T C 0.650 175.349 174.700 -0.002 0.000 1.008 321 T CA -0.301 61.781 62.100 -0.030 0.000 0.900 321 T CB -0.372 68.510 68.868 0.023 0.000 1.084 321 T HN 0.630 nan 8.240 nan 0.000 0.538 322 Y N -0.065 120.241 120.300 0.009 0.000 2.461 322 Y HA 0.556 5.104 4.550 -0.002 0.000 0.277 322 Y C 1.640 177.526 175.900 -0.023 0.000 1.182 322 Y CA -1.202 56.900 58.100 0.002 0.000 1.276 322 Y CB -0.458 38.017 38.460 0.025 0.000 1.087 322 Y HN 0.143 nan 8.280 nan 0.000 0.519 323 L N 2.377 123.493 121.223 -0.178 0.000 2.079 323 L HA -0.225 4.113 4.340 -0.003 0.000 0.210 323 L C 2.073 178.913 176.870 -0.050 0.000 1.081 323 L CA 2.294 57.068 54.840 -0.111 0.000 0.752 323 L CB -0.812 41.193 42.059 -0.090 0.000 0.896 323 L HN 0.564 nan 8.230 nan 0.000 0.433 324 D N -0.127 120.253 120.400 -0.033 0.000 2.378 324 D HA -0.225 4.413 4.640 -0.003 0.000 0.222 324 D C 1.365 177.636 176.300 -0.048 0.000 0.980 324 D CA 1.031 55.005 54.000 -0.042 0.000 0.907 324 D CB -0.263 40.528 40.800 -0.015 0.000 0.899 324 D HN 0.649 nan 8.370 nan 0.000 0.527 325 R N -0.430 120.076 120.500 0.010 0.000 2.629 325 R HA 0.343 4.681 4.340 -0.003 0.000 0.408 325 R C -0.245 176.116 176.300 0.101 0.000 1.057 325 R CA -0.722 55.434 56.100 0.093 0.000 1.119 325 R CB -0.222 30.167 30.300 0.148 0.000 1.403 325 R HN -0.011 nan 8.270 nan 0.000 0.576 326 L N 1.460 122.650 121.223 -0.056 0.000 2.264 326 L HA 0.458 4.796 4.340 -0.003 0.000 0.289 326 L C -1.442 175.314 176.870 -0.190 0.000 1.044 326 L CA -0.826 54.001 54.840 -0.021 0.000 0.807 326 L CB 0.561 42.636 42.059 0.027 0.000 1.192 326 L HN 0.057 nan 8.230 nan 0.000 0.425 327 Y N 2.382 122.665 120.300 -0.029 0.000 2.376 327 Y HA 0.637 5.185 4.550 -0.003 0.000 0.340 327 Y C 0.532 176.441 175.900 0.016 0.000 0.965 327 Y CA -0.714 57.389 58.100 0.006 0.000 1.078 327 Y CB 2.068 40.520 38.460 -0.014 0.000 1.193 327 Y HN 0.690 nan 8.280 nan 0.000 0.452 328 T N -1.180 113.496 114.554 0.205 0.000 2.945 328 T HA 0.819 5.167 4.350 -0.003 0.000 0.286 328 T C -0.309 174.437 174.700 0.077 0.000 1.025 328 T CA -0.627 61.600 62.100 0.212 0.000 1.039 328 T CB 2.165 71.241 68.868 0.347 0.000 1.068 328 T HN 0.648 nan 8.240 nan 0.000 0.497 329 T N -0.843 113.747 114.554 0.061 0.000 2.739 329 T HA 0.633 4.981 4.350 -0.003 0.000 0.303 329 T C 0.544 175.285 174.700 0.068 0.000 1.389 329 T CA 0.937 62.962 62.100 -0.125 0.000 1.001 329 T CB 0.820 69.672 68.868 -0.027 0.000 1.436 329 T HN 1.945 nan 8.240 nan 0.000 0.500 330 G N 0.525 109.353 108.800 0.047 0.000 2.574 330 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.286 330 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.286 330 G C 1.115 176.024 174.900 0.015 0.000 1.212 330 G CA 1.122 46.237 45.100 0.026 0.000 0.979 330 G HN 1.919 nan 8.290 nan 0.000 0.557 331 V N -0.889 118.907 119.914 -0.197 0.000 3.573 331 V HA 0.480 4.598 4.120 -0.003 0.000 0.270 331 V C 1.339 177.313 176.094 -0.200 0.000 1.221 331 V CA 1.020 63.157 62.300 -0.271 0.000 1.163 331 V CB -0.428 31.092 31.823 -0.504 0.000 0.847 331 V HN 1.000 nan 8.190 nan 0.000 0.468 332 V N 1.645 121.523 119.914 -0.061 0.000 2.775 332 V HA 0.782 4.900 4.120 -0.003 0.000 0.299 332 V C 0.846 176.996 176.094 0.093 0.000 1.062 332 V CA 0.665 62.989 62.300 0.041 0.000 1.063 332 V CB 0.710 32.605 31.823 0.121 0.000 0.994 332 V HN 0.610 nan 8.190 nan 0.000 0.483 333 G N 2.403 111.279 108.800 0.128 0.000 2.718 333 G HA2 0.605 4.563 3.960 -0.003 0.000 0.295 333 G HA3 0.605 4.563 3.960 -0.003 0.000 0.295 333 G C -2.238 172.874 174.900 0.353 0.000 1.421 333 G CA -0.441 44.732 45.100 0.121 0.000 0.902 333 G HN 0.604 nan 8.290 nan 0.000 0.501 334 Y N 0.453 120.844 120.300 0.152 0.000 2.390 334 Y HA 0.458 5.006 4.550 -0.003 0.000 0.324 334 Y C -0.202 175.752 175.900 0.090 0.000 1.151 334 Y CA -0.817 57.391 58.100 0.180 0.000 1.053 334 Y CB 1.882 40.436 38.460 0.157 0.000 1.277 334 Y HN 0.746 nan 8.280 nan 0.000 0.432 335 E N 3.879 123.910 120.200 -0.282 0.000 2.480 335 E HA 0.358 4.706 4.350 -0.003 0.000 0.258 335 E C 1.052 177.622 176.600 -0.049 0.000 0.984 335 E CA 1.652 57.959 56.400 -0.155 0.000 0.930 335 E CB 0.142 29.720 29.700 -0.203 0.000 0.936 335 E HN 1.051 nan 8.360 nan 0.000 0.466 336 G N 2.489 111.301 108.800 0.019 0.000 2.195 336 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.246 336 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.246 336 G C 0.168 175.107 174.900 0.065 0.000 0.984 336 G CA 0.038 45.162 45.100 0.039 0.000 0.633 336 G HN 0.880 nan 8.290 nan 0.000 0.525 337 A N 0.276 123.174 122.820 0.130 0.000 2.310 337 A HA 0.715 5.033 4.320 -0.003 0.000 0.299 337 A C 0.397 177.984 177.584 0.005 0.000 1.147 337 A CA -0.198 51.876 52.037 0.062 0.000 0.818 337 A CB 0.565 19.659 19.000 0.155 0.000 1.096 337 A HN 0.354 nan 8.150 nan 0.000 0.495 338 K N 1.309 121.620 120.400 -0.148 0.000 2.322 338 K HA 0.218 4.536 4.320 -0.003 0.000 0.283 338 K C -0.675 175.973 176.600 0.080 0.000 1.042 338 K CA 0.055 56.287 56.287 -0.090 0.000 0.958 338 K CB 0.456 32.775 32.500 -0.301 0.000 0.984 338 K HN 0.796 nan 8.250 nan 0.000 0.473 339 H N 2.820 121.921 119.070 0.052 0.000 2.467 339 H HA 0.240 4.794 4.556 -0.003 0.000 0.326 339 H C -0.664 174.729 175.328 0.109 0.000 1.094 339 H CA -0.708 55.391 56.048 0.086 0.000 1.253 339 H CB 0.609 30.400 29.762 0.048 0.000 1.439 339 H HN 0.337 nan 8.280 nan 0.000 0.479 340 I N 4.644 124.976 120.570 -0.398 0.000 2.304 340 I HA 0.264 4.432 4.170 -0.003 0.000 0.291 340 I C 0.774 176.657 176.117 -0.390 0.000 1.018 340 I CA -0.464 60.692 61.300 -0.241 0.000 1.260 340 I CB 0.137 38.096 38.000 -0.068 0.000 1.390 340 I HN 0.723 nan 8.210 nan 0.000 0.475 341 A N 6.069 128.792 122.820 -0.162 0.000 2.448 341 A HA 0.101 4.419 4.320 -0.003 0.000 0.239 341 A C 0.227 177.768 177.584 -0.072 0.000 1.080 341 A CA -0.297 51.711 52.037 -0.047 0.000 0.779 341 A CB 0.034 19.037 19.000 0.005 0.000 1.026 341 A HN 0.667 nan 8.150 nan 0.000 0.499 342 D N 0.729 121.129 120.400 0.001 0.000 2.449 342 D HA 0.178 4.816 4.640 -0.003 0.000 0.236 342 D C 0.848 177.129 176.300 -0.032 0.000 1.149 342 D CA 0.508 54.505 54.000 -0.004 0.000 0.878 342 D CB 0.426 41.245 40.800 0.031 0.000 1.198 342 D HN 0.581 nan 8.370 nan 0.000 0.446 343 R N 1.628 122.108 120.500 -0.033 0.000 2.594 343 R HA 0.406 4.744 4.340 -0.003 0.000 0.272 343 R C -2.248 174.046 176.300 -0.011 0.000 1.074 343 R CA -1.210 54.867 56.100 -0.039 0.000 1.105 343 R CB -0.261 30.021 30.300 -0.031 0.000 1.008 343 R HN 0.198 nan 8.270 nan 0.000 0.472 344 P HA 0.103 nan 4.420 nan 0.000 0.274 344 P C -0.702 176.601 177.300 0.005 0.000 1.256 344 P CA -0.556 62.543 63.100 -0.002 0.000 0.795 344 P CB 0.620 32.316 31.700 -0.007 0.000 1.038 345 A N 0.400 123.226 122.820 0.009 0.000 2.520 345 A HA 0.422 4.740 4.320 -0.003 0.000 0.245 345 A C 1.419 179.008 177.584 0.008 0.000 1.072 345 A CA 0.607 52.651 52.037 0.012 0.000 0.761 345 A CB -1.485 17.521 19.000 0.010 0.000 1.004 345 A HN 0.949 nan 8.150 nan 0.000 0.499 346 G N 1.442 110.249 108.800 0.012 0.000 2.162 346 G HA2 0.024 3.982 3.960 -0.003 0.000 0.260 346 G HA3 0.024 3.982 3.960 -0.003 0.000 0.260 346 G C 0.809 175.715 174.900 0.010 0.000 0.976 346 G CA 0.792 45.899 45.100 0.011 0.000 0.655 346 G HN 1.890 nan 8.290 nan 0.000 0.533 347 G N -1.120 107.684 108.800 0.006 0.000 3.107 347 G HA2 0.979 4.937 3.960 -0.003 0.000 0.232 347 G HA3 0.979 4.937 3.960 -0.003 0.000 0.232 347 G C -0.318 174.578 174.900 -0.007 0.000 1.339 347 G CA 0.144 45.242 45.100 -0.004 0.000 1.033 347 G HN 1.600 nan 8.290 nan 0.000 0.567 348 A N -0.781 122.019 122.820 -0.035 0.000 2.498 348 A HA 0.732 5.050 4.320 -0.003 0.000 0.298 348 A C -0.225 177.270 177.584 -0.149 0.000 1.075 348 A CA -0.688 51.313 52.037 -0.060 0.000 0.714 348 A CB 1.339 20.313 19.000 -0.042 0.000 1.299 348 A HN 0.546 nan 8.150 nan 0.000 0.407 349 K N 0.554 120.804 120.400 -0.251 0.000 2.336 349 K HA 0.196 4.514 4.320 -0.003 0.000 0.262 349 K C -0.930 175.294 176.600 -0.627 0.000 0.992 349 K CA -0.008 55.981 56.287 -0.497 0.000 0.927 349 K CB 0.441 32.477 32.500 -0.772 0.000 0.956 349 K HN 0.636 nan 8.250 nan 0.000 0.495 350 D N 1.523 121.567 120.400 -0.593 0.000 2.441 350 D HA 0.151 4.789 4.640 -0.003 0.000 0.231 350 D C -0.748 175.293 176.300 -0.433 0.000 1.073 350 D CA -0.474 53.284 54.000 -0.404 0.000 0.850 350 D CB 0.322 41.002 40.800 -0.199 0.000 1.062 350 D HN 0.259 nan 8.370 nan 0.000 0.524 351 F N 1.421 121.313 119.950 -0.097 0.000 2.641 351 F HA 0.058 4.583 4.527 -0.003 0.000 0.302 351 F C 2.410 178.123 175.800 -0.144 0.000 1.098 351 F CA -0.187 57.723 58.000 -0.151 0.000 1.318 351 F CB -0.244 38.652 39.000 -0.174 0.000 1.035 351 F HN 0.321 nan 8.300 nan 0.000 0.551 352 S N 0.101 115.814 115.700 0.022 0.000 2.400 352 S HA -0.221 4.247 4.470 -0.003 0.000 0.232 352 S C 2.311 176.910 174.600 -0.003 0.000 1.025 352 S CA 1.026 59.229 58.200 0.005 0.000 0.993 352 S CB -0.609 62.587 63.200 -0.006 0.000 0.808 352 S HN 0.266 nan 8.310 nan 0.000 0.478 353 A N 1.380 124.203 122.820 0.005 0.000 1.969 353 A HA 0.221 4.539 4.320 -0.003 0.000 0.218 353 A C 2.128 179.692 177.584 -0.033 0.000 1.169 353 A CA 1.102 53.160 52.037 0.035 0.000 0.635 353 A CB -0.649 18.430 19.000 0.132 0.000 0.810 353 A HN 0.475 nan 8.150 nan 0.000 0.445 354 L N -0.400 120.690 121.223 -0.222 0.000 2.093 354 L HA -0.081 4.257 4.340 -0.003 0.000 0.208 354 L C 2.292 179.067 176.870 -0.158 0.000 1.085 354 L CA 1.271 55.878 54.840 -0.389 0.000 0.755 354 L CB -0.495 41.216 42.059 -0.581 0.000 0.904 354 L HN 0.356 nan 8.230 nan 0.000 0.435 355 I N -0.653 119.859 120.570 -0.096 0.000 2.202 355 I HA -0.292 3.876 4.170 -0.003 0.000 0.242 355 I C 2.641 178.741 176.117 -0.028 0.000 1.091 355 I CA 1.198 62.466 61.300 -0.053 0.000 1.368 355 I CB -0.528 37.452 38.000 -0.033 0.000 1.058 355 I HN 0.219 nan 8.210 nan 0.000 0.410 356 A N 0.004 122.816 122.820 -0.014 0.000 1.902 356 A HA -0.290 4.028 4.320 -0.003 0.000 0.217 356 A C 2.320 179.911 177.584 0.012 0.000 1.181 356 A CA 1.932 53.971 52.037 0.003 0.000 0.623 356 A CB -0.703 18.306 19.000 0.015 0.000 0.818 356 A HN 0.521 nan 8.150 nan 0.000 0.443 357 Q N -0.659 119.157 119.800 0.026 0.000 2.119 357 Q HA -0.052 4.286 4.340 -0.003 0.000 0.201 357 Q C 2.144 178.156 176.000 0.019 0.000 0.972 357 Q CA 1.329 57.160 55.803 0.046 0.000 0.847 357 Q CB -0.356 28.453 28.738 0.117 0.000 0.903 357 Q HN 0.592 nan 8.270 nan 0.000 0.433 358 A N 1.204 124.023 122.820 -0.003 0.000 1.948 358 A HA -0.226 4.092 4.320 -0.003 0.000 0.220 358 A C 1.850 179.420 177.584 -0.023 0.000 1.177 358 A CA 1.773 53.799 52.037 -0.017 0.000 0.636 358 A CB -0.394 18.592 19.000 -0.023 0.000 0.815 358 A HN 0.356 nan 8.150 nan 0.000 0.449 359 K N -0.452 119.939 120.400 -0.015 0.000 2.439 359 K HA -0.022 4.296 4.320 -0.003 0.000 0.197 359 K C 1.224 177.814 176.600 -0.016 0.000 1.041 359 K CA 0.971 57.248 56.287 -0.016 0.000 0.970 359 K CB 0.005 32.498 32.500 -0.011 0.000 0.773 359 K HN 0.423 nan 8.250 nan 0.000 0.479 360 K N -0.187 120.206 120.400 -0.012 0.000 2.374 360 K HA 0.121 4.439 4.320 -0.003 0.000 0.196 360 K C 0.018 176.605 176.600 -0.021 0.000 1.023 360 K CA -0.087 56.194 56.287 -0.011 0.000 1.103 360 K CB 0.485 32.986 32.500 0.002 0.000 0.848 360 K HN 0.045 nan 8.250 nan 0.000 0.528 361 C N 2.042 121.320 119.300 -0.037 0.000 2.365 361 C HA 0.431 4.889 4.460 -0.003 0.000 0.349 361 C C -2.211 172.727 174.990 -0.087 0.000 1.191 361 C CA -1.862 57.119 59.018 -0.061 0.000 2.114 361 C CB 1.238 28.928 27.740 -0.083 0.000 2.367 361 C HN 0.204 nan 8.230 nan 0.000 0.530 362 P HA 0.296 nan 4.420 nan 0.000 0.272 362 P C -2.624 174.561 177.300 -0.192 0.000 1.230 362 P CA -1.081 61.950 63.100 -0.116 0.000 0.788 362 P CB -0.448 31.192 31.700 -0.101 0.000 0.949 363 P HA 0.205 nan 4.420 nan 0.000 0.271 363 P C -2.383 174.704 177.300 -0.355 0.000 1.233 363 P CA -1.167 61.786 63.100 -0.245 0.000 0.789 363 P CB -1.227 30.398 31.700 -0.124 0.000 0.951 364 P HA 0.000 nan 4.420 nan 0.000 0.269 364 P C -0.627 176.537 177.300 -0.226 0.000 1.209 364 P CA 0.151 62.875 63.100 -0.626 0.000 0.776 364 P CB 0.205 31.326 31.700 -0.965 0.000 0.876 365 V N 2.913 122.758 119.914 -0.114 0.000 2.521 365 V HA -0.004 4.114 4.120 -0.003 0.000 0.286 365 V C 0.976 177.156 176.094 0.142 0.000 1.034 365 V CA -0.030 62.284 62.300 0.023 0.000 1.045 365 V CB -0.034 31.816 31.823 0.043 0.000 0.974 365 V HN 0.587 nan 8.190 nan 0.000 0.480 366 E N 5.146 125.408 120.200 0.103 0.000 2.265 366 E HA 0.106 4.454 4.350 -0.003 0.000 0.272 366 E C 0.695 177.332 176.600 0.063 0.000 1.067 366 E CA -0.243 56.228 56.400 0.119 0.000 0.900 366 E CB 0.587 30.333 29.700 0.077 0.000 1.017 366 E HN 0.762 nan 8.360 nan 0.000 0.431 367 I N 1.283 121.859 120.570 0.010 0.000 4.070 367 I HA 0.286 4.454 4.170 -0.003 0.000 0.328 367 I C 0.267 176.341 176.117 -0.071 0.000 1.298 367 I CA -0.367 60.895 61.300 -0.063 0.000 1.173 367 I CB 0.064 37.971 38.000 -0.156 0.000 1.051 367 I HN 0.454 nan 8.210 nan 0.000 0.409 368 E N 1.463 121.632 120.200 -0.051 0.000 2.429 368 E HA 0.509 4.857 4.350 -0.003 0.000 0.280 368 E C -1.105 175.501 176.600 0.009 0.000 1.068 368 E CA -0.781 55.602 56.400 -0.029 0.000 0.837 368 E CB 1.713 31.381 29.700 -0.053 0.000 1.357 368 E HN 0.118 nan 8.360 nan 0.000 0.455 369 T N -2.143 112.421 114.554 0.016 0.000 2.887 369 T HA 0.852 5.200 4.350 -0.003 0.000 0.292 369 T C 0.589 175.306 174.700 0.029 0.000 1.087 369 T CA -0.047 62.072 62.100 0.032 0.000 1.009 369 T CB 1.585 70.472 68.868 0.032 0.000 1.203 369 T HN 1.460 nan 8.240 nan 0.000 0.518 370 G N 0.634 109.455 108.800 0.035 0.000 2.337 370 G HA2 0.411 4.369 3.960 -0.003 0.000 0.197 370 G HA3 0.411 4.369 3.960 -0.003 0.000 0.197 370 G C -0.436 174.486 174.900 0.037 0.000 1.238 370 G CA 0.206 45.325 45.100 0.031 0.000 1.119 370 G HN 2.248 nan 8.290 nan 0.000 0.514 371 S N -1.466 114.256 115.700 0.036 0.000 2.625 371 S HA 0.811 5.279 4.470 -0.003 0.000 0.271 371 S C -1.082 173.547 174.600 0.049 0.000 1.161 371 S CA -0.614 57.611 58.200 0.042 0.000 0.820 371 S CB 2.011 65.231 63.200 0.034 0.000 1.137 371 S HN 1.264 nan 8.310 nan 0.000 0.470 372 I N 1.273 121.881 120.570 0.062 0.000 2.545 372 I HA 0.538 4.706 4.170 -0.003 0.000 0.292 372 I C -1.023 175.150 176.117 0.094 0.000 1.040 372 I CA -1.100 60.245 61.300 0.074 0.000 1.068 372 I CB 2.195 40.244 38.000 0.081 0.000 1.251 372 I HN 0.492 nan 8.210 nan 0.000 0.424 373 V N 4.606 124.572 119.914 0.087 0.000 2.472 373 V HA 0.902 5.020 4.120 -0.003 0.000 0.290 373 V C 0.444 176.578 176.094 0.066 0.000 1.037 373 V CA -0.130 62.217 62.300 0.078 0.000 0.908 373 V CB 1.372 33.252 31.823 0.094 0.000 0.985 373 V HN 0.995 nan 8.190 nan 0.000 0.454 374 G N 1.567 110.279 108.800 -0.147 0.000 2.619 374 G HA2 0.621 4.579 3.960 -0.003 0.000 0.305 374 G HA3 0.621 4.579 3.960 -0.003 0.000 0.305 374 G C 0.162 174.330 174.900 -1.220 0.000 1.330 374 G CA 0.178 44.961 45.100 -0.528 0.000 0.789 374 G HN 1.535 nan 8.290 nan 0.000 0.487 375 G N -1.742 106.183 108.800 -1.458 0.000 2.141 375 G HA2 -0.117 3.841 3.960 -0.003 0.000 0.164 375 G HA3 -0.117 3.841 3.960 -0.003 0.000 0.164 375 G C 0.054 174.580 174.900 -0.623 0.000 1.009 375 G CA 0.125 44.599 45.100 -1.044 0.000 0.677 375 G HN 0.852 nan 8.290 nan 0.000 0.508 376 F N 2.111 121.891 119.950 -0.284 0.000 2.660 376 F HA 0.653 5.180 4.527 -0.000 0.000 0.342 376 F C 1.350 177.092 175.800 -0.096 0.000 1.195 376 F CA 0.123 58.032 58.000 -0.152 0.000 1.300 376 F CB 0.074 39.008 39.000 -0.109 0.000 1.616 376 F HN 0.400 nan 8.300 nan 0.000 0.592 377 A N 0.003 122.808 122.820 -0.026 0.000 2.275 377 A HA 0.273 4.591 4.320 -0.003 0.000 0.282 377 A C 1.425 178.999 177.584 -0.016 0.000 1.275 377 A CA 0.064 52.093 52.037 -0.013 0.000 0.842 377 A CB 0.020 18.965 19.000 -0.091 0.000 1.280 377 A HN 0.694 nan 8.150 nan 0.000 0.508 378 H N -1.934 117.168 119.070 0.053 0.000 2.357 378 H HA -0.129 4.426 4.556 -0.002 0.000 0.301 378 H C 1.753 177.109 175.328 0.046 0.000 1.082 378 H CA 1.904 57.971 56.048 0.032 0.000 1.342 378 H CB -0.573 29.201 29.762 0.020 0.000 1.389 378 H HN 0.783 nan 8.280 nan 0.000 0.511 379 H N 0.444 119.353 119.070 -0.269 0.000 2.353 379 H HA -0.159 4.393 4.556 -0.006 0.000 0.300 379 H C 2.080 177.370 175.328 -0.064 0.000 1.090 379 H CA 1.977 57.974 56.048 -0.085 0.000 1.327 379 H CB 0.154 29.820 29.762 -0.159 0.000 1.383 379 H HN 0.500 nan 8.280 nan 0.000 0.508 380 Q N 0.701 120.455 119.800 -0.077 0.000 2.079 380 Q HA -0.075 4.263 4.340 -0.003 0.000 0.200 380 Q C 2.450 178.419 176.000 -0.051 0.000 0.974 380 Q CA 1.896 57.630 55.803 -0.116 0.000 0.840 380 Q CB -0.361 28.272 28.738 -0.174 0.000 0.898 380 Q HN 0.309 nan 8.270 nan 0.000 0.430 381 V N 0.093 120.021 119.914 0.023 0.000 2.379 381 V HA -0.179 3.939 4.120 -0.003 0.000 0.245 381 V C 2.067 178.158 176.094 -0.004 0.000 1.044 381 V CA 1.179 63.520 62.300 0.068 0.000 1.036 381 V CB -0.479 31.388 31.823 0.074 0.000 0.664 381 V HN 0.292 nan 8.190 nan 0.000 0.453 382 L N 0.608 121.810 121.223 -0.035 0.000 2.131 382 L HA -0.086 4.252 4.340 -0.003 0.000 0.210 382 L C 2.558 179.363 176.870 -0.108 0.000 1.092 382 L CA 1.995 56.798 54.840 -0.061 0.000 0.759 382 L CB -1.097 40.940 42.059 -0.037 0.000 0.903 382 L HN 0.295 nan 8.230 nan 0.000 0.435 383 A N -0.996 121.713 122.820 -0.183 0.000 2.019 383 A HA -0.115 4.203 4.320 -0.003 0.000 0.219 383 A C 2.024 179.559 177.584 -0.081 0.000 1.164 383 A CA 1.361 53.291 52.037 -0.179 0.000 0.644 383 A CB -0.593 18.261 19.000 -0.243 0.000 0.805 383 A HN 0.412 nan 8.150 nan 0.000 0.449 384 L N -1.006 120.194 121.223 -0.039 0.000 2.653 384 L HA 0.190 4.528 4.340 -0.003 0.000 0.231 384 L C 2.428 179.300 176.870 0.003 0.000 1.153 384 L CA 0.263 55.105 54.840 0.004 0.000 0.933 384 L CB -0.101 41.994 42.059 0.059 0.000 1.175 384 L HN 0.366 nan 8.230 nan 0.000 0.473 385 A N 0.376 123.183 122.820 -0.022 0.000 1.940 385 A HA -0.233 4.085 4.320 -0.003 0.000 0.219 385 A C 1.862 179.433 177.584 -0.021 0.000 1.176 385 A CA 2.030 54.051 52.037 -0.026 0.000 0.631 385 A CB -0.262 18.706 19.000 -0.055 0.000 0.814 385 A HN 0.341 nan 8.150 nan 0.000 0.446 386 D N -0.636 119.749 120.400 -0.025 0.000 2.144 386 D HA -0.117 4.522 4.640 -0.003 0.000 0.200 386 D C 1.888 178.190 176.300 0.004 0.000 0.978 386 D CA 1.336 55.324 54.000 -0.021 0.000 0.833 386 D CB -0.248 40.538 40.800 -0.023 0.000 0.961 386 D HN 0.542 nan 8.370 nan 0.000 0.470 387 K N 0.828 121.236 120.400 0.013 0.000 2.097 387 K HA -0.080 4.238 4.320 -0.003 0.000 0.205 387 K C 1.927 178.555 176.600 0.048 0.000 1.050 387 K CA 0.617 56.919 56.287 0.026 0.000 0.938 387 K CB 0.117 32.632 32.500 0.025 0.000 0.718 387 K HN -0.045 nan 8.250 nan 0.000 0.442 388 V N 0.690 120.645 119.914 0.067 0.000 2.358 388 V HA -0.192 3.926 4.120 -0.003 0.000 0.246 388 V C 2.313 178.506 176.094 0.164 0.000 1.047 388 V CA 1.287 63.664 62.300 0.128 0.000 1.035 388 V CB -0.064 31.849 31.823 0.150 0.000 0.658 388 V HN 0.109 nan 8.190 nan 0.000 0.452 389 V N -0.164 119.821 119.914 0.118 0.000 2.427 389 V HA -0.219 3.899 4.120 -0.003 0.000 0.248 389 V C 2.395 178.577 176.094 0.146 0.000 1.051 389 V CA 1.775 64.172 62.300 0.162 0.000 1.048 389 V CB -0.595 31.214 31.823 -0.022 0.000 0.666 389 V HN 0.610 nan 8.190 nan 0.000 0.456 390 E N 0.419 120.664 120.200 0.076 0.000 2.118 390 E HA -0.223 4.125 4.350 -0.003 0.000 0.195 390 E C 2.300 178.935 176.600 0.059 0.000 0.992 390 E CA 1.378 57.814 56.400 0.060 0.000 0.804 390 E CB -0.314 29.405 29.700 0.032 0.000 0.741 390 E HN 0.615 nan 8.360 nan 0.000 0.458 391 A N 0.729 123.583 122.820 0.057 0.000 1.969 391 A HA -0.111 4.207 4.320 -0.003 0.000 0.218 391 A C 2.441 180.034 177.584 0.015 0.000 1.169 391 A CA 0.891 52.941 52.037 0.022 0.000 0.635 391 A CB -0.397 18.605 19.000 0.003 0.000 0.810 391 A HN 0.103 nan 8.150 nan 0.000 0.445 392 V N 0.169 120.128 119.914 0.076 0.000 2.270 392 V HA -0.264 3.854 4.120 -0.003 0.000 0.245 392 V C 2.413 178.533 176.094 0.044 0.000 1.043 392 V CA 2.361 64.697 62.300 0.060 0.000 1.014 392 V CB -0.644 31.298 31.823 0.198 0.000 0.645 392 V HN 0.546 nan 8.190 nan 0.000 0.447 393 K N 0.853 121.318 120.400 0.109 0.000 2.147 393 K HA -0.129 4.189 4.320 -0.003 0.000 0.205 393 K C 2.230 178.849 176.600 0.032 0.000 1.049 393 K CA 1.650 57.987 56.287 0.084 0.000 0.936 393 K CB -0.299 32.273 32.500 0.120 0.000 0.722 393 K HN 0.623 nan 8.250 nan 0.000 0.446 394 S N -0.699 115.013 115.700 0.021 0.000 2.527 394 S HA 0.063 4.532 4.470 -0.003 0.000 0.222 394 S C 1.505 176.094 174.600 -0.018 0.000 0.985 394 S CA 0.572 58.773 58.200 0.001 0.000 0.921 394 S CB 0.199 63.398 63.200 -0.001 0.000 0.772 394 S HN 0.444 nan 8.310 nan 0.000 0.529 395 G N 0.648 109.430 108.800 -0.030 0.000 2.176 395 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.253 395 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.253 395 G C 1.052 175.911 174.900 -0.069 0.000 0.979 395 G CA 0.288 45.355 45.100 -0.054 0.000 0.641 395 G HN 1.214 nan 8.290 nan 0.000 0.530 396 A N -0.448 122.336 122.820 -0.060 0.000 1.940 396 A HA 0.319 4.637 4.320 -0.003 0.000 0.219 396 A C 1.284 178.800 177.584 -0.114 0.000 1.176 396 A CA 1.528 53.522 52.037 -0.071 0.000 0.631 396 A CB -0.108 18.860 19.000 -0.052 0.000 0.814 396 A HN 0.914 nan 8.150 nan 0.000 0.446 397 I N -0.638 119.844 120.570 -0.146 0.000 2.359 397 I HA 0.169 4.337 4.170 -0.003 0.000 0.284 397 I C 0.992 176.952 176.117 -0.261 0.000 1.018 397 I CA -0.293 60.850 61.300 -0.262 0.000 1.173 397 I CB 1.669 39.442 38.000 -0.378 0.000 1.326 397 I HN 0.220 nan 8.210 nan 0.000 0.462 398 K N 5.464 125.720 120.400 -0.241 0.000 2.137 398 K HA 0.139 4.457 4.320 -0.003 0.000 0.202 398 K C 0.740 177.203 176.600 -0.229 0.000 1.052 398 K CA 0.824 56.994 56.287 -0.194 0.000 0.961 398 K CB 0.550 32.964 32.500 -0.143 0.000 0.741 398 K HN 0.535 nan 8.250 nan 0.000 0.452 399 R N -0.704 119.605 120.500 -0.319 0.000 2.663 399 R HA 0.238 4.576 4.340 -0.003 0.000 0.267 399 R C -1.722 174.323 176.300 -0.426 0.000 1.038 399 R CA -0.629 55.309 56.100 -0.270 0.000 0.886 399 R CB 0.859 31.073 30.300 -0.144 0.000 1.249 399 R HN -0.137 nan 8.270 nan 0.000 0.463 400 F N 2.035 121.916 119.950 -0.116 0.000 2.422 400 F HA 0.507 5.032 4.527 -0.005 0.000 0.333 400 F C -0.130 175.568 175.800 -0.170 0.000 1.095 400 F CA -0.722 57.196 58.000 -0.137 0.000 1.038 400 F CB 2.099 41.017 39.000 -0.137 0.000 1.156 400 F HN 0.013 nan 8.300 nan 0.000 0.483 401 V N 3.951 123.867 119.914 0.004 0.000 2.376 401 V HA 0.270 4.388 4.120 -0.003 0.000 0.287 401 V C -0.416 175.631 176.094 -0.078 0.000 1.015 401 V CA -0.926 61.332 62.300 -0.071 0.000 0.834 401 V CB 1.416 33.192 31.823 -0.078 0.000 1.001 401 V HN 0.501 nan 8.190 nan 0.000 0.428 402 V N 7.041 126.862 119.914 -0.155 0.000 2.439 402 V HA 0.216 4.334 4.120 -0.003 0.000 0.271 402 V C 0.749 176.870 176.094 0.045 0.000 1.040 402 V CA 0.451 62.705 62.300 -0.077 0.000 1.002 402 V CB 0.801 32.529 31.823 -0.159 0.000 1.000 402 V HN 0.900 nan 8.190 nan 0.000 0.477 403 M N 4.082 123.727 119.600 0.075 0.000 2.692 403 M HA 0.360 4.838 4.480 -0.003 0.000 0.372 403 M C 0.747 177.188 176.300 0.235 0.000 1.192 403 M CA -0.209 55.179 55.300 0.148 0.000 0.928 403 M CB 0.791 33.396 32.600 0.008 0.000 1.366 403 M HN 0.675 nan 8.290 nan 0.000 0.517 404 A N 0.865 123.808 122.820 0.205 0.000 2.475 404 A HA 0.671 4.989 4.320 -0.003 0.000 0.239 404 A C 0.821 178.525 177.584 0.199 0.000 1.087 404 A CA 0.872 53.033 52.037 0.208 0.000 0.779 404 A CB -0.103 19.013 19.000 0.193 0.000 1.036 404 A HN 0.643 nan 8.150 nan 0.000 0.506 408 G N -0.641 108.070 108.800 -0.148 0.000 2.619 408 G HA2 0.466 4.424 3.960 -0.003 0.000 0.305 408 G HA3 0.466 4.424 3.960 -0.003 0.000 0.305 408 G C -0.253 174.001 174.900 -1.077 0.000 1.330 408 G CA -0.290 44.512 45.100 -0.496 0.000 0.789 408 G HN 0.487 nan 8.290 nan 0.000 0.487 409 R N -0.494 119.391 120.500 -1.026 0.000 2.312 409 R HA 0.231 4.569 4.340 -0.003 0.000 0.205 409 R C 0.466 176.295 176.300 -0.785 0.000 0.904 409 R CA -0.149 55.124 56.100 -1.379 0.000 1.052 409 R CB 0.157 29.923 30.300 -0.890 0.000 1.014 409 R HN 0.425 nan 8.270 nan 0.000 0.503 410 Q N 1.489 121.025 119.800 -0.440 0.000 2.392 410 Q HA 0.069 4.407 4.340 -0.003 0.000 0.262 410 Q C 0.382 176.243 176.000 -0.231 0.000 1.003 410 Q CA -0.272 55.380 55.803 -0.253 0.000 0.888 410 Q CB 1.010 29.671 28.738 -0.128 0.000 1.260 410 Q HN 0.004 nan 8.270 nan 0.000 0.435 411 K N 0.818 121.123 120.400 -0.157 0.000 2.209 411 K HA -0.135 4.183 4.320 -0.003 0.000 0.204 411 K C 1.970 178.539 176.600 -0.052 0.000 1.048 411 K CA 1.499 57.722 56.287 -0.108 0.000 0.940 411 K CB -0.401 32.058 32.500 -0.067 0.000 0.729 411 K HN 0.711 nan 8.250 nan 0.000 0.451 412 S N 1.007 116.684 115.700 -0.038 0.000 2.465 412 S HA -0.093 4.375 4.470 -0.003 0.000 0.241 412 S C 1.704 176.333 174.600 0.049 0.000 1.000 412 S CA 0.536 58.734 58.200 -0.003 0.000 0.964 412 S CB -0.217 62.972 63.200 -0.018 0.000 0.763 412 S HN 0.226 nan 8.310 nan 0.000 0.512 413 R N 1.720 122.259 120.500 0.065 0.000 2.285 413 R HA -0.002 4.336 4.340 -0.003 0.000 0.213 413 R C 2.460 178.900 176.300 0.234 0.000 1.068 413 R CA 1.083 57.316 56.100 0.220 0.000 1.004 413 R CB -0.783 29.582 30.300 0.108 0.000 0.873 413 R HN 0.788 nan 8.270 nan 0.000 0.467 414 S N 0.253 116.024 115.700 0.117 0.000 2.442 414 S HA -0.240 4.228 4.470 -0.003 0.000 0.236 414 S C 1.836 176.499 174.600 0.106 0.000 1.007 414 S CA 0.827 59.093 58.200 0.110 0.000 0.965 414 S CB -0.615 62.621 63.200 0.060 0.000 0.773 414 S HN 0.497 nan 8.310 nan 0.000 0.504 415 Y N 1.917 122.172 120.300 -0.076 0.000 2.096 415 Y HA -0.354 4.194 4.550 -0.003 0.000 0.278 415 Y C 1.976 177.756 175.900 -0.199 0.000 1.192 415 Y CA 2.060 60.036 58.100 -0.205 0.000 1.143 415 Y CB -0.779 37.444 38.460 -0.394 0.000 0.963 415 Y HN 0.258 nan 8.280 nan 0.000 0.505 416 Y N -0.138 120.288 120.300 0.209 0.000 2.242 416 Y HA -0.196 4.353 4.550 -0.003 0.000 0.291 416 Y C 2.695 178.665 175.900 0.117 0.000 1.137 416 Y CA 1.813 60.007 58.100 0.155 0.000 1.181 416 Y CB -1.099 37.570 38.460 0.348 0.000 0.989 416 Y HN 0.096 nan 8.280 nan 0.000 0.527 417 T N -0.156 114.561 114.554 0.271 0.000 2.684 417 T HA -0.201 4.147 4.350 -0.003 0.000 0.267 417 T C 1.638 176.371 174.700 0.055 0.000 1.036 417 T CA 1.824 64.042 62.100 0.196 0.000 1.148 417 T CB -0.278 68.683 68.868 0.156 0.000 0.863 417 T HN 0.425 nan 8.240 nan 0.000 0.436 418 E N 0.367 120.549 120.200 -0.029 0.000 2.110 418 E HA -0.073 4.275 4.350 -0.003 0.000 0.193 418 E C 2.363 178.861 176.600 -0.171 0.000 0.988 418 E CA 0.761 57.105 56.400 -0.093 0.000 0.804 418 E CB -0.224 29.413 29.700 -0.105 0.000 0.745 418 E HN 0.226 nan 8.360 nan 0.000 0.458 419 V N 1.393 121.125 119.914 -0.303 0.000 2.295 419 V HA -0.283 3.835 4.120 -0.003 0.000 0.246 419 V C 2.327 178.311 176.094 -0.184 0.000 1.049 419 V CA 1.878 63.989 62.300 -0.315 0.000 1.024 419 V CB -0.689 30.852 31.823 -0.469 0.000 0.648 419 V HN 0.333 nan 8.190 nan 0.000 0.447 420 A N -0.398 122.339 122.820 -0.138 0.000 1.902 420 A HA -0.263 4.055 4.320 -0.003 0.000 0.217 420 A C 2.154 179.690 177.584 -0.081 0.000 1.181 420 A CA 2.001 53.954 52.037 -0.140 0.000 0.623 420 A CB -0.495 18.438 19.000 -0.113 0.000 0.818 420 A HN 0.633 nan 8.150 nan 0.000 0.443 421 E N -0.404 119.769 120.200 -0.045 0.000 2.150 421 E HA -0.100 4.248 4.350 -0.003 0.000 0.193 421 E C 1.144 177.713 176.600 -0.052 0.000 0.985 421 E CA 0.976 57.356 56.400 -0.033 0.000 0.814 421 E CB -0.072 29.618 29.700 -0.016 0.000 0.752 421 E HN 0.576 nan 8.360 nan 0.000 0.466 422 N N 0.061 118.717 118.700 -0.074 0.000 2.254 422 N HA 0.084 4.822 4.740 -0.003 0.000 0.190 422 N C 0.165 175.627 175.510 -0.080 0.000 1.107 422 N CA -0.011 52.996 53.050 -0.073 0.000 0.869 422 N CB 0.739 39.179 38.487 -0.078 0.000 0.983 422 N HN 0.083 nan 8.380 nan 0.000 0.487 423 L N 2.531 123.697 121.223 -0.095 0.000 2.506 423 L HA 0.086 4.424 4.340 -0.003 0.000 0.281 423 L C -1.846 174.974 176.870 -0.084 0.000 1.228 423 L CA -1.148 53.634 54.840 -0.096 0.000 0.850 423 L CB -0.038 41.952 42.059 -0.115 0.000 1.110 423 L HN -0.129 nan 8.230 nan 0.000 0.496 424 P HA 0.014 nan 4.420 nan 0.000 0.268 424 P C -0.273 176.976 177.300 -0.085 0.000 1.208 424 P CA -0.102 62.952 63.100 -0.076 0.000 0.777 424 P CB 0.420 32.075 31.700 -0.075 0.000 0.875 425 K N 0.954 121.309 120.400 -0.075 0.000 2.525 425 K HA -0.062 4.256 4.320 -0.003 0.000 0.192 425 K C 0.275 176.821 176.600 -0.091 0.000 1.029 425 K CA 0.907 57.148 56.287 -0.076 0.000 1.029 425 K CB -0.213 32.252 32.500 -0.059 0.000 0.814 425 K HN 0.562 nan 8.250 nan 0.000 0.503 426 D N 0.439 120.777 120.400 -0.103 0.000 2.427 426 D HA -0.038 4.600 4.640 -0.003 0.000 0.224 426 D C 0.192 176.386 176.300 -0.176 0.000 1.157 426 D CA -0.198 53.727 54.000 -0.126 0.000 0.828 426 D CB -0.095 40.639 40.800 -0.111 0.000 0.974 426 D HN -0.048 nan 8.370 nan 0.000 0.498 427 T N -2.796 111.654 114.554 -0.173 0.000 2.940 427 T HA 0.674 5.022 4.350 -0.003 0.000 0.288 427 T C -0.207 174.358 174.700 -0.224 0.000 1.033 427 T CA -0.859 61.109 62.100 -0.221 0.000 1.033 427 T CB 2.136 70.900 68.868 -0.174 0.000 1.079 427 T HN -0.122 nan 8.240 nan 0.000 0.496 428 V N 2.297 122.045 119.914 -0.276 0.000 2.540 428 V HA 0.452 4.570 4.120 -0.003 0.000 0.302 428 V C -0.154 175.892 176.094 -0.081 0.000 1.035 428 V CA -0.999 61.195 62.300 -0.177 0.000 0.873 428 V CB 1.590 33.309 31.823 -0.174 0.000 0.992 428 V HN 0.867 nan 8.190 nan 0.000 0.428 429 I N 5.457 125.972 120.570 -0.092 0.000 2.365 429 I HA 0.359 4.527 4.170 -0.003 0.000 0.291 429 I C -0.433 175.667 176.117 -0.029 0.000 1.004 429 I CA -0.208 61.032 61.300 -0.100 0.000 1.311 429 I CB 1.028 38.891 38.000 -0.228 0.000 1.401 429 I HN 0.328 nan 8.210 nan 0.000 0.491 430 L N 6.018 127.243 121.223 0.004 0.000 2.282 430 L HA 0.566 4.904 4.340 -0.003 0.000 0.288 430 L C 0.050 176.961 176.870 0.069 0.000 1.033 430 L CA -0.170 54.684 54.840 0.024 0.000 0.807 430 L CB 1.673 43.731 42.059 -0.003 0.000 1.209 430 L HN 0.573 nan 8.230 nan 0.000 0.423 431 T N 1.925 116.547 114.554 0.114 0.000 2.841 431 T HA 0.902 5.250 4.350 -0.003 0.000 0.296 431 T C -1.689 173.108 174.700 0.161 0.000 1.166 431 T CA -0.341 61.867 62.100 0.181 0.000 1.007 431 T CB 2.051 71.102 68.868 0.305 0.000 1.253 431 T HN 0.790 nan 8.240 nan 0.000 0.511 432 A N 0.655 123.578 122.820 0.172 0.000 2.583 432 A HA 0.753 5.071 4.320 -0.003 0.000 0.298 432 A C 0.098 177.792 177.584 0.182 0.000 1.055 432 A CA 0.201 52.341 52.037 0.172 0.000 0.714 432 A CB 0.589 19.693 19.000 0.174 0.000 1.277 432 A HN 2.262 nan 8.150 nan 0.000 0.406 433 G N -0.917 107.996 108.800 0.188 0.000 2.746 433 G HA2 0.146 4.104 3.960 -0.003 0.000 0.685 433 G HA3 0.146 4.104 3.960 -0.003 0.000 0.685 433 G C 0.967 175.982 174.900 0.191 0.000 1.350 433 G CA -0.027 45.210 45.100 0.228 0.000 0.837 433 G HN 2.548 nan 8.290 nan 0.000 0.564 434 C N -0.172 119.294 119.300 0.278 0.000 2.491 434 C HA 0.488 4.946 4.460 -0.003 0.000 0.277 434 C C 3.060 178.206 174.990 0.261 0.000 1.455 434 C CA 1.028 60.258 59.018 0.353 0.000 1.758 434 C CB -1.628 26.405 27.740 0.487 0.000 1.745 434 C HN 2.168 nan 8.230 nan 0.000 0.558 435 A N 2.892 125.816 122.820 0.172 0.000 2.032 435 A HA -0.227 4.091 4.320 -0.003 0.000 0.221 435 A C 2.361 179.853 177.584 -0.155 0.000 1.165 435 A CA 2.084 54.157 52.037 0.061 0.000 0.645 435 A CB -0.689 18.359 19.000 0.080 0.000 0.807 435 A HN 0.902 nan 8.150 nan 0.000 0.453 436 K N -1.659 118.608 120.400 -0.222 0.000 2.218 436 K HA -0.215 4.103 4.320 -0.003 0.000 0.205 436 K C 1.352 177.494 176.600 -0.764 0.000 1.046 436 K CA 1.833 57.763 56.287 -0.595 0.000 0.933 436 K CB -0.602 31.679 32.500 -0.366 0.000 0.728 436 K HN 0.467 nan 8.250 nan 0.000 0.454 437 Y N 1.191 121.298 120.300 -0.321 0.000 2.616 437 Y HA 0.069 4.617 4.550 -0.003 0.000 0.296 437 Y C 2.009 177.770 175.900 -0.232 0.000 1.154 437 Y CA 0.378 58.334 58.100 -0.240 0.000 1.325 437 Y CB 0.092 38.450 38.460 -0.171 0.000 1.007 437 Y HN 0.018 nan 8.280 nan 0.000 0.542 438 R N -0.397 119.975 120.500 -0.214 0.000 2.276 438 R HA -0.062 4.276 4.340 -0.003 0.000 0.203 438 R C 0.016 176.313 176.300 -0.006 0.000 1.017 438 R CA 0.893 56.976 56.100 -0.029 0.000 1.010 438 R CB -0.263 30.135 30.300 0.164 0.000 0.900 438 R HN 0.634 nan 8.270 nan 0.000 0.469 439 Y N -2.496 117.854 120.300 0.083 0.000 2.957 439 Y HA 0.260 4.807 4.550 -0.004 0.000 0.274 439 Y C 0.466 176.378 175.900 0.020 0.000 1.065 439 Y CA -1.157 56.973 58.100 0.050 0.000 1.273 439 Y CB -0.866 37.623 38.460 0.048 0.000 1.358 439 Y HN -0.130 nan 8.280 nan 0.000 0.585 440 N N 1.299 119.952 118.700 -0.079 0.000 2.322 440 N HA 0.064 4.802 4.740 -0.003 0.000 0.194 440 N C 0.079 175.596 175.510 0.012 0.000 1.126 440 N CA -0.028 53.010 53.050 -0.020 0.000 0.845 440 N CB 0.072 38.462 38.487 -0.163 0.000 0.976 440 N HN 0.461 nan 8.380 nan 0.000 0.475 441 K N 0.484 120.903 120.400 0.031 0.000 2.758 441 K HA 0.344 4.662 4.320 -0.003 0.000 0.208 441 K C -0.170 176.456 176.600 0.044 0.000 1.091 441 K CA -0.214 56.095 56.287 0.037 0.000 1.059 441 K CB 0.805 33.324 32.500 0.032 0.000 0.801 441 K HN 0.070 nan 8.250 nan 0.000 0.470 442 L N -0.079 121.179 121.223 0.058 0.000 2.635 442 L HA 0.313 4.651 4.340 -0.003 0.000 0.250 442 L C 0.545 177.438 176.870 0.037 0.000 1.117 442 L CA -0.714 54.158 54.840 0.052 0.000 0.834 442 L CB 0.523 42.626 42.059 0.073 0.000 1.544 442 L HN 0.186 nan 8.230 nan 0.000 0.511 443 N N 0.088 118.804 118.700 0.026 0.000 2.757 443 N HA 0.246 4.984 4.740 -0.003 0.000 0.296 443 N C 0.321 175.835 175.510 0.007 0.000 1.874 443 N CA -0.088 52.972 53.050 0.016 0.000 0.885 443 N CB 0.513 39.008 38.487 0.012 0.000 1.242 443 N HN 0.547 nan 8.380 nan 0.000 0.488 444 L N 0.554 121.781 121.223 0.006 0.000 2.554 444 L HA 0.239 4.577 4.340 -0.003 0.000 0.226 444 L C 1.454 178.312 176.870 -0.020 0.000 1.137 444 L CA 0.553 55.386 54.840 -0.010 0.000 0.863 444 L CB -0.645 41.405 42.059 -0.015 0.000 0.985 444 L HN 0.510 nan 8.230 nan 0.000 0.451 445 G N 1.563 110.355 108.800 -0.012 0.000 2.562 445 G HA2 -0.306 3.652 3.960 -0.003 0.000 0.250 445 G HA3 -0.306 3.652 3.960 -0.003 0.000 0.250 445 G C -0.681 174.202 174.900 -0.027 0.000 1.269 445 G CA 0.129 45.220 45.100 -0.016 0.000 0.919 445 G HN 0.549 nan 8.290 nan 0.000 0.574 446 D N -1.819 118.562 120.400 -0.031 0.000 2.579 446 D HA 0.673 5.311 4.640 -0.003 0.000 0.257 446 D C -0.464 175.808 176.300 -0.047 0.000 1.176 446 D CA -0.997 52.978 54.000 -0.041 0.000 0.914 446 D CB 1.453 42.239 40.800 -0.024 0.000 1.431 446 D HN 0.703 nan 8.370 nan 0.000 0.454 447 I N 0.854 121.390 120.570 -0.056 0.000 2.420 447 I HA 0.469 4.637 4.170 -0.003 0.000 0.282 447 I C 0.912 177.005 176.117 -0.040 0.000 1.019 447 I CA -0.791 60.475 61.300 -0.057 0.000 1.130 447 I CB 1.558 39.508 38.000 -0.083 0.000 1.262 447 I HN 0.884 nan 8.210 nan 0.000 0.454 448 G N 4.408 113.191 108.800 -0.028 0.000 2.379 448 G HA2 -0.166 3.793 3.960 -0.003 0.000 0.297 448 G HA3 -0.166 3.793 3.960 -0.003 0.000 0.297 448 G C 1.025 175.920 174.900 -0.007 0.000 1.004 448 G CA 0.786 45.876 45.100 -0.016 0.000 0.921 448 G HN 1.412 nan 8.290 nan 0.000 0.511 449 G N -1.788 107.008 108.800 -0.007 0.000 2.195 449 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.246 449 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.246 449 G C 0.373 175.281 174.900 0.013 0.000 0.984 449 G CA 0.284 45.389 45.100 0.008 0.000 0.633 449 G HN 1.288 nan 8.290 nan 0.000 0.525 450 I N 2.798 123.359 120.570 -0.016 0.000 2.312 450 I HA 0.318 4.486 4.170 -0.003 0.000 0.291 450 I C -1.924 174.131 176.117 -0.104 0.000 1.031 450 I CA -2.315 58.952 61.300 -0.054 0.000 1.293 450 I CB 1.440 39.406 38.000 -0.057 0.000 1.403 450 I HN -0.141 nan 8.210 nan 0.000 0.484 451 P HA 0.070 nan 4.420 nan 0.000 0.267 451 P C 0.220 177.421 177.300 -0.166 0.000 1.200 451 P CA -0.101 62.920 63.100 -0.132 0.000 0.772 451 P CB 0.526 32.148 31.700 -0.130 0.000 0.855 452 R N 0.781 121.217 120.500 -0.107 0.000 2.307 452 R HA 0.093 4.431 4.340 -0.003 0.000 0.199 452 R C -0.199 176.041 176.300 -0.101 0.000 1.000 452 R CA 0.486 56.522 56.100 -0.108 0.000 1.023 452 R CB 0.053 30.301 30.300 -0.087 0.000 0.908 452 R HN 0.309 nan 8.270 nan 0.000 0.473 453 V N 2.132 121.994 119.914 -0.087 0.000 2.444 453 V HA 0.306 4.424 4.120 -0.003 0.000 0.294 453 V C -0.424 175.598 176.094 -0.120 0.000 1.022 453 V CA -0.624 61.646 62.300 -0.049 0.000 0.850 453 V CB 2.082 33.943 31.823 0.064 0.000 0.992 453 V HN 0.087 nan 8.190 nan 0.000 0.426 454 L N 4.011 125.143 121.223 -0.151 0.000 2.295 454 L HA 0.509 4.847 4.340 -0.003 0.000 0.281 454 L C -0.521 176.359 176.870 0.017 0.000 1.018 454 L CA -0.397 54.282 54.840 -0.269 0.000 0.841 454 L CB 1.486 43.285 42.059 -0.435 0.000 1.218 454 L HN 0.565 nan 8.230 nan 0.000 0.424 455 D N 2.520 123.004 120.400 0.140 0.000 2.347 455 D HA 0.312 4.950 4.640 -0.003 0.000 0.235 455 D C 0.740 177.139 176.300 0.165 0.000 1.149 455 D CA -0.171 53.923 54.000 0.158 0.000 0.850 455 D CB 2.054 42.951 40.800 0.162 0.000 1.061 455 D HN 0.565 nan 8.370 nan 0.000 0.487 456 A N 2.909 125.828 122.820 0.164 0.000 2.123 456 A HA 0.507 4.825 4.320 -0.003 0.000 0.214 456 A C 1.314 179.015 177.584 0.195 0.000 1.152 456 A CA 1.114 53.241 52.037 0.149 0.000 0.728 456 A CB -0.220 18.861 19.000 0.134 0.000 0.814 456 A HN 0.834 nan 8.150 nan 0.000 0.464 457 G N -1.443 107.511 108.800 0.258 0.000 2.217 457 G HA2 0.033 3.991 3.960 -0.003 0.000 0.173 457 G HA3 0.033 3.991 3.960 -0.003 0.000 0.173 457 G C -0.663 174.367 174.900 0.217 0.000 1.324 457 G CA -0.285 44.992 45.100 0.294 0.000 1.225 457 G HN 0.375 nan 8.290 nan 0.000 0.494 458 Q N -0.362 119.564 119.800 0.209 0.000 2.407 458 Q HA 0.351 4.689 4.340 -0.003 0.000 0.214 458 Q C 2.170 178.313 176.000 0.238 0.000 1.043 458 Q CA 0.009 55.945 55.803 0.221 0.000 0.983 458 Q CB 0.918 29.811 28.738 0.258 0.000 1.211 458 Q HN 1.053 nan 8.270 nan 0.000 0.564 459 C N -1.056 118.433 119.300 0.315 0.000 2.413 459 C HA -0.178 4.280 4.460 -0.003 0.000 0.277 459 C C 1.760 176.874 174.990 0.207 0.000 1.265 459 C CA 1.037 60.238 59.018 0.304 0.000 1.752 459 C CB -1.821 26.157 27.740 0.397 0.000 1.998 459 C HN 1.001 nan 8.230 nan 0.000 0.489 460 N N 1.674 120.408 118.700 0.057 0.000 2.364 460 N HA -0.136 4.602 4.740 -0.003 0.000 0.183 460 N C 0.924 176.397 175.510 -0.061 0.000 1.022 460 N CA 1.629 54.461 53.050 -0.363 0.000 0.883 460 N CB -0.648 37.420 38.487 -0.699 0.000 0.965 460 N HN 0.524 nan 8.380 nan 0.000 0.438 461 D N 0.110 120.562 120.400 0.087 0.000 2.363 461 D HA 0.026 4.664 4.640 -0.003 0.000 0.226 461 D C 0.967 177.367 176.300 0.167 0.000 1.020 461 D CA 0.244 54.341 54.000 0.160 0.000 0.892 461 D CB 0.002 40.909 40.800 0.178 0.000 0.900 461 D HN 0.305 nan 8.370 nan 0.000 0.531 462 S N 0.375 116.168 115.700 0.155 0.000 2.419 462 S HA -0.211 4.257 4.470 -0.003 0.000 0.235 462 S C 1.662 176.346 174.600 0.141 0.000 1.019 462 S CA 0.417 58.709 58.200 0.153 0.000 0.982 462 S CB -0.317 62.984 63.200 0.169 0.000 0.789 462 S HN 0.408 nan 8.310 nan 0.000 0.490 463 Y N 2.663 122.988 120.300 0.042 0.000 2.102 463 Y HA -0.264 4.284 4.550 -0.004 0.000 0.280 463 Y C 2.557 178.497 175.900 0.067 0.000 1.178 463 Y CA 1.619 59.738 58.100 0.033 0.000 1.146 463 Y CB -0.777 37.684 38.460 0.000 0.000 0.968 463 Y HN 0.182 nan 8.280 nan 0.000 0.504 464 S N 0.264 116.027 115.700 0.105 0.000 2.383 464 S HA -0.187 4.282 4.470 -0.003 0.000 0.229 464 S C 2.043 176.632 174.600 -0.018 0.000 1.030 464 S CA 1.524 59.777 58.200 0.088 0.000 1.002 464 S CB -0.536 62.782 63.200 0.196 0.000 0.829 464 S HN 0.471 nan 8.310 nan 0.000 0.467 465 L N 0.917 122.144 121.223 0.008 0.000 2.046 465 L HA -0.118 4.220 4.340 -0.003 0.000 0.208 465 L C 2.792 179.637 176.870 -0.042 0.000 1.077 465 L CA 1.220 56.057 54.840 -0.004 0.000 0.747 465 L CB -0.789 41.300 42.059 0.051 0.000 0.896 465 L HN 0.313 nan 8.230 nan 0.000 0.432 466 A N -0.095 122.677 122.820 -0.080 0.000 1.902 466 A HA -0.128 4.190 4.320 -0.003 0.000 0.217 466 A C 2.361 179.829 177.584 -0.193 0.000 1.181 466 A CA 1.621 53.592 52.037 -0.110 0.000 0.623 466 A CB -0.786 18.137 19.000 -0.128 0.000 0.818 466 A HN 0.182 nan 8.150 nan 0.000 0.443 467 V N 0.227 119.935 119.914 -0.343 0.000 2.343 467 V HA -0.286 3.832 4.120 -0.003 0.000 0.247 467 V C 2.416 178.416 176.094 -0.157 0.000 1.051 467 V CA 2.103 64.216 62.300 -0.310 0.000 1.036 467 V CB -0.700 30.857 31.823 -0.443 0.000 0.654 467 V HN 0.577 nan 8.190 nan 0.000 0.451 468 I N 0.365 120.866 120.570 -0.115 0.000 2.179 468 I HA -0.241 3.927 4.170 -0.003 0.000 0.242 468 I C 2.661 178.716 176.117 -0.103 0.000 1.088 468 I CA 1.550 62.792 61.300 -0.097 0.000 1.357 468 I CB -0.597 37.338 38.000 -0.108 0.000 1.051 468 I HN 0.282 nan 8.210 nan 0.000 0.409 469 A N 0.819 123.587 122.820 -0.087 0.000 1.902 469 A HA -0.157 4.161 4.320 -0.003 0.000 0.217 469 A C 2.297 179.872 177.584 -0.016 0.000 1.181 469 A CA 1.424 53.437 52.037 -0.040 0.000 0.623 469 A CB -0.887 18.133 19.000 0.034 0.000 0.818 469 A HN 0.377 nan 8.150 nan 0.000 0.443 470 L N -0.882 120.320 121.223 -0.036 0.000 2.083 470 L HA -0.197 4.141 4.340 -0.003 0.000 0.209 470 L C 2.591 179.446 176.870 -0.025 0.000 1.083 470 L CA 1.795 56.619 54.840 -0.027 0.000 0.752 470 L CB -0.331 41.697 42.059 -0.051 0.000 0.899 470 L HN 0.375 nan 8.230 nan 0.000 0.433 471 K N 0.782 121.155 120.400 -0.045 0.000 2.025 471 K HA -0.137 4.181 4.320 -0.003 0.000 0.207 471 K C 1.950 178.528 176.600 -0.038 0.000 1.049 471 K CA 1.527 57.786 56.287 -0.047 0.000 0.933 471 K CB -0.335 32.130 32.500 -0.059 0.000 0.714 471 K HN 0.159 nan 8.250 nan 0.000 0.438 472 L N 0.756 121.972 121.223 -0.012 0.000 2.093 472 L HA -0.131 4.207 4.340 -0.003 0.000 0.208 472 L C 2.607 179.578 176.870 0.169 0.000 1.085 472 L CA 1.414 56.296 54.840 0.070 0.000 0.755 472 L CB -0.521 41.622 42.059 0.140 0.000 0.904 472 L HN 0.281 nan 8.230 nan 0.000 0.435 473 K N 0.684 121.151 120.400 0.112 0.000 2.044 473 K HA -0.284 4.034 4.320 -0.003 0.000 0.210 473 K C 2.059 178.709 176.600 0.084 0.000 1.049 473 K CA 2.041 58.396 56.287 0.114 0.000 0.927 473 K CB -0.055 32.482 32.500 0.062 0.000 0.713 473 K HN 0.322 nan 8.250 nan 0.000 0.443 474 E N 0.056 120.272 120.200 0.026 0.000 2.047 474 E HA -0.141 4.207 4.350 -0.003 0.000 0.191 474 E C 1.937 178.512 176.600 -0.040 0.000 0.987 474 E CA 1.167 57.565 56.400 -0.003 0.000 0.799 474 E CB 0.131 29.818 29.700 -0.021 0.000 0.752 474 E HN 0.166 nan 8.360 nan 0.000 0.449 475 V N 0.533 120.378 119.914 -0.116 0.000 2.332 475 V HA -0.235 3.883 4.120 -0.003 0.000 0.248 475 V C 1.810 177.710 176.094 -0.323 0.000 1.055 475 V CA 1.626 63.761 62.300 -0.275 0.000 1.038 475 V CB -0.521 31.029 31.823 -0.455 0.000 0.651 475 V HN 0.290 nan 8.190 nan 0.000 0.450 476 F N 0.500 120.452 119.950 0.004 0.000 2.797 476 F HA 0.401 4.926 4.527 -0.003 0.000 0.302 476 F C 1.829 177.633 175.800 0.007 0.000 1.130 476 F CA 0.404 58.410 58.000 0.009 0.000 1.387 476 F CB -0.612 38.397 39.000 0.016 0.000 1.107 476 F HN 0.268 nan 8.300 nan 0.000 0.577 477 G N 1.421 110.296 108.800 0.126 0.000 2.273 477 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.280 477 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.280 477 G C 0.061 175.011 174.900 0.083 0.000 1.047 477 G CA -0.095 45.053 45.100 0.080 0.000 0.869 477 G HN 0.300 nan 8.290 nan 0.000 0.502 478 L N -0.463 120.819 121.223 0.098 0.000 2.334 478 L HA 0.398 4.736 4.340 -0.003 0.000 0.277 478 L C 0.923 177.821 176.870 0.047 0.000 1.075 478 L CA -0.974 53.910 54.840 0.073 0.000 0.804 478 L CB 0.915 43.024 42.059 0.084 0.000 1.174 478 L HN -0.058 nan 8.230 nan 0.000 0.438 479 D N -0.100 120.320 120.400 0.033 0.000 2.289 479 D HA -0.032 4.606 4.640 -0.003 0.000 0.207 479 D C 0.099 176.409 176.300 0.017 0.000 0.966 479 D CA 1.111 55.123 54.000 0.021 0.000 0.868 479 D CB 0.314 41.122 40.800 0.014 0.000 0.943 479 D HN 0.407 nan 8.370 nan 0.000 0.514 480 D N 0.037 120.451 120.400 0.023 0.000 2.696 480 D HA 0.109 4.747 4.640 -0.003 0.000 0.251 480 D C 0.959 177.279 176.300 0.033 0.000 1.188 480 D CA -0.586 53.426 54.000 0.020 0.000 0.876 480 D CB 1.670 42.480 40.800 0.015 0.000 1.334 480 D HN -0.114 nan 8.370 nan 0.000 0.540 481 I N 3.650 124.240 120.570 0.032 0.000 2.399 481 I HA -0.260 3.908 4.170 -0.003 0.000 0.254 481 I C 1.275 177.437 176.117 0.074 0.000 1.146 481 I CA 0.935 62.265 61.300 0.051 0.000 1.412 481 I CB 0.184 38.207 38.000 0.038 0.000 1.076 481 I HN 0.349 nan 8.210 nan 0.000 0.432 482 N N 0.731 119.468 118.700 0.061 0.000 2.512 482 N HA -0.122 4.616 4.740 -0.003 0.000 0.183 482 N C 0.767 176.321 175.510 0.074 0.000 1.073 482 N CA 0.847 53.947 53.050 0.084 0.000 0.911 482 N CB -0.165 38.357 38.487 0.057 0.000 0.964 482 N HN 0.443 nan 8.380 nan 0.000 0.447 483 D N 0.700 121.130 120.400 0.049 0.000 2.349 483 D HA 0.080 4.718 4.640 -0.003 0.000 0.224 483 D C 0.792 177.099 176.300 0.012 0.000 1.029 483 D CA 0.035 54.052 54.000 0.028 0.000 0.879 483 D CB 0.447 41.257 40.800 0.017 0.000 0.906 483 D HN 0.221 nan 8.370 nan 0.000 0.528 484 L N 1.911 123.155 121.223 0.035 0.000 2.482 484 L HA 0.073 4.411 4.340 -0.003 0.000 0.273 484 L C -1.574 175.301 176.870 0.010 0.000 1.228 484 L CA -1.100 53.747 54.840 0.011 0.000 0.827 484 L CB 0.096 42.191 42.059 0.060 0.000 1.099 484 L HN -0.162 nan 8.230 nan 0.000 0.494 485 P HA 0.144 nan 4.420 nan 0.000 0.225 485 P C -1.013 176.344 177.300 0.096 0.000 1.813 485 P CA 0.098 63.203 63.100 0.007 0.000 1.013 485 P CB 0.112 31.783 31.700 -0.048 0.000 1.961 486 V N 0.689 120.637 119.914 0.058 0.000 2.638 486 V HA 0.388 4.506 4.120 -0.003 0.000 0.306 486 V C 0.142 176.183 176.094 -0.089 0.000 1.052 486 V CA -0.382 61.906 62.300 -0.020 0.000 0.885 486 V CB 2.283 34.044 31.823 -0.103 0.000 0.999 486 V HN 0.173 nan 8.190 nan 0.000 0.424 487 S N 2.757 118.359 115.700 -0.162 0.000 2.568 487 S HA 0.801 5.269 4.470 -0.003 0.000 0.302 487 S C -1.484 172.958 174.600 -0.263 0.000 1.082 487 S CA -0.497 57.658 58.200 -0.076 0.000 1.009 487 S CB 1.462 64.667 63.200 0.009 0.000 1.069 487 S HN 0.555 nan 8.310 nan 0.000 0.500 488 Y N 0.912 121.262 120.300 0.084 0.000 2.326 488 Y HA 0.428 4.976 4.550 -0.003 0.000 0.331 488 Y C -0.184 175.795 175.900 0.133 0.000 0.962 488 Y CA -0.807 57.352 58.100 0.099 0.000 1.167 488 Y CB 1.253 39.763 38.460 0.083 0.000 1.148 488 Y HN 0.507 nan 8.280 nan 0.000 0.463 489 D N 4.366 124.925 120.400 0.265 0.000 2.443 489 D HA 0.333 4.971 4.640 -0.003 0.000 0.281 489 D C -0.887 175.639 176.300 0.377 0.000 1.210 489 D CA -0.065 54.133 54.000 0.331 0.000 0.875 489 D CB 0.292 41.284 40.800 0.321 0.000 1.125 489 D HN 0.472 nan 8.370 nan 0.000 0.503 490 I N 1.566 122.334 120.570 0.330 0.000 2.365 490 I HA 0.459 4.627 4.170 -0.003 0.000 0.291 490 I C 0.633 176.902 176.117 0.252 0.000 1.004 490 I CA -0.720 60.738 61.300 0.264 0.000 1.311 490 I CB 1.696 39.843 38.000 0.245 0.000 1.401 490 I HN 0.253 nan 8.210 nan 0.000 0.491 491 A N 8.172 131.029 122.820 0.061 0.000 2.301 491 A HA 0.613 4.931 4.320 -0.003 0.000 0.312 491 A C -0.873 176.868 177.584 0.262 0.000 1.182 491 A CA -0.468 51.559 52.037 -0.017 0.000 0.826 491 A CB 0.573 19.247 19.000 -0.543 0.000 1.134 491 A HN 0.819 nan 8.150 nan 0.000 0.501 492 W N 1.984 123.358 121.300 0.124 0.000 2.882 492 W HA 0.642 5.300 4.660 -0.004 0.000 0.345 492 W C -1.140 175.547 176.519 0.281 0.000 1.125 492 W CA -0.912 56.542 57.345 0.180 0.000 1.167 492 W CB 1.082 30.625 29.460 0.139 0.000 1.431 492 W HN 0.728 nan 8.180 nan 0.000 0.543 493 Y N 0.968 121.268 120.300 -0.001 0.000 3.199 493 Y HA 0.153 4.701 4.550 -0.003 0.000 0.211 493 Y C 0.416 176.255 175.900 -0.101 0.000 0.959 493 Y CA 1.423 59.384 58.100 -0.230 0.000 1.528 493 Y CB 0.188 38.688 38.460 0.066 0.000 1.487 493 Y HN 0.455 nan 8.280 nan 0.000 0.403 494 E N -0.148 120.034 120.200 -0.030 0.000 2.678 494 E HA 0.343 4.691 4.350 -0.003 0.000 0.204 494 E C 0.593 177.273 176.600 0.133 0.000 0.743 494 E CA -0.263 56.063 56.400 -0.124 0.000 1.082 494 E CB 0.305 29.840 29.700 -0.275 0.000 1.721 494 E HN 0.069 nan 8.360 nan 0.000 0.390 495 Q N -0.159 119.646 119.800 0.008 0.000 2.269 495 Q HA 0.149 4.487 4.340 -0.003 0.000 0.201 495 Q C 1.653 177.611 176.000 -0.070 0.000 0.946 495 Q CA 1.129 56.916 55.803 -0.027 0.000 0.877 495 Q CB -0.059 28.611 28.738 -0.113 0.000 0.963 495 Q HN 0.376 nan 8.270 nan 0.000 0.472 496 K N 0.460 120.788 120.400 -0.120 0.000 2.063 496 K HA -0.104 4.214 4.320 -0.003 0.000 0.208 496 K C 2.058 178.691 176.600 0.055 0.000 1.048 496 K CA 1.263 57.430 56.287 -0.199 0.000 0.928 496 K CB -0.260 32.076 32.500 -0.273 0.000 0.713 496 K HN 0.221 nan 8.250 nan 0.000 0.442 497 A N 0.903 123.829 122.820 0.176 0.000 1.940 497 A HA -0.140 4.178 4.320 -0.003 0.000 0.219 497 A C 2.325 180.024 177.584 0.191 0.000 1.176 497 A CA 1.524 53.718 52.037 0.261 0.000 0.631 497 A CB -0.643 18.597 19.000 0.401 0.000 0.814 497 A HN 0.091 nan 8.150 nan 0.000 0.446 498 V N -0.185 119.820 119.914 0.152 0.000 2.343 498 V HA -0.246 3.872 4.120 -0.003 0.000 0.247 498 V C 3.044 179.148 176.094 0.017 0.000 1.051 498 V CA 1.861 64.187 62.300 0.044 0.000 1.036 498 V CB -1.301 30.539 31.823 0.028 0.000 0.654 498 V HN 0.621 nan 8.190 nan 0.000 0.451 499 A N -0.088 122.740 122.820 0.014 0.000 1.908 499 A HA -0.178 4.141 4.320 -0.003 0.000 0.218 499 A C 2.409 180.047 177.584 0.090 0.000 1.181 499 A CA 2.189 54.241 52.037 0.025 0.000 0.627 499 A CB -0.731 18.257 19.000 -0.020 0.000 0.818 499 A HN 0.341 nan 8.150 nan 0.000 0.445 500 V N -0.262 119.744 119.914 0.153 0.000 2.295 500 V HA -0.246 3.873 4.120 -0.003 0.000 0.246 500 V C 2.500 178.646 176.094 0.086 0.000 1.049 500 V CA 1.991 64.391 62.300 0.167 0.000 1.024 500 V CB -0.841 31.112 31.823 0.217 0.000 0.648 500 V HN 0.619 nan 8.190 nan 0.000 0.447 501 L N -0.174 121.080 121.223 0.051 0.000 2.012 501 L HA -0.166 4.172 4.340 -0.003 0.000 0.210 501 L C 2.206 179.033 176.870 -0.072 0.000 1.073 501 L CA 1.955 56.781 54.840 -0.023 0.000 0.748 501 L CB -0.561 41.459 42.059 -0.066 0.000 0.891 501 L HN 0.216 nan 8.230 nan 0.000 0.431 502 L N -0.669 120.521 121.223 -0.055 0.000 2.131 502 L HA -0.177 4.161 4.340 -0.003 0.000 0.210 502 L C 2.693 179.546 176.870 -0.028 0.000 1.092 502 L CA 1.036 55.832 54.840 -0.073 0.000 0.759 502 L CB -1.047 40.986 42.059 -0.044 0.000 0.903 502 L HN 0.414 nan 8.230 nan 0.000 0.435 503 A N 0.510 123.338 122.820 0.013 0.000 1.883 503 A HA -0.180 4.138 4.320 -0.003 0.000 0.217 503 A C 2.259 179.888 177.584 0.075 0.000 1.186 503 A CA 1.500 53.574 52.037 0.061 0.000 0.624 503 A CB -0.712 18.339 19.000 0.085 0.000 0.822 503 A HN 0.359 nan 8.150 nan 0.000 0.444 504 L N -0.600 120.625 121.223 0.003 0.000 2.046 504 L HA -0.183 4.155 4.340 -0.003 0.000 0.208 504 L C 2.545 179.338 176.870 -0.129 0.000 1.077 504 L CA 1.042 55.845 54.840 -0.063 0.000 0.747 504 L CB -0.594 41.399 42.059 -0.110 0.000 0.896 504 L HN 0.384 nan 8.230 nan 0.000 0.432 505 L N -1.328 119.764 121.223 -0.219 0.000 2.093 505 L HA -0.229 4.109 4.340 -0.003 0.000 0.208 505 L C 2.573 179.313 176.870 -0.218 0.000 1.085 505 L CA 1.186 55.754 54.840 -0.454 0.000 0.755 505 L CB -0.592 40.920 42.059 -0.912 0.000 0.904 505 L HN 0.180 nan 8.230 nan 0.000 0.435 506 F N 0.929 120.771 119.950 -0.181 0.000 2.171 506 F HA -0.177 4.348 4.527 -0.004 0.000 0.300 506 F C 2.023 177.804 175.800 -0.032 0.000 1.090 506 F CA 1.379 59.336 58.000 -0.071 0.000 1.293 506 F CB -0.050 38.912 39.000 -0.063 0.000 1.013 506 F HN -0.101 nan 8.300 nan 0.000 0.486 507 L N -0.072 121.171 121.223 0.033 0.000 2.610 507 L HA 0.171 4.509 4.340 -0.003 0.000 0.232 507 L C 1.647 178.470 176.870 -0.079 0.000 1.149 507 L CA 0.688 55.511 54.840 -0.028 0.000 0.872 507 L CB -0.975 41.109 42.059 0.042 0.000 0.992 507 L HN 0.454 nan 8.230 nan 0.000 0.447 508 G N -0.049 108.707 108.800 -0.073 0.000 2.132 508 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.234 508 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.234 508 G C 0.158 175.049 174.900 -0.016 0.000 0.989 508 G CA -0.087 45.004 45.100 -0.015 0.000 0.676 508 G HN 0.086 nan 8.290 nan 0.000 0.522 509 V N 1.084 120.944 119.914 -0.091 0.000 2.470 509 V HA 0.394 4.512 4.120 -0.003 0.000 0.276 509 V C 0.750 176.779 176.094 -0.109 0.000 1.040 509 V CA 0.383 62.571 62.300 -0.187 0.000 1.008 509 V CB 1.096 32.653 31.823 -0.444 0.000 0.990 509 V HN 0.367 nan 8.190 nan 0.000 0.477 510 K N 2.806 123.179 120.400 -0.044 0.000 2.281 510 K HA 0.699 5.017 4.320 -0.003 0.000 0.242 510 K C 0.911 177.527 176.600 0.028 0.000 0.971 510 K CA -0.203 56.108 56.287 0.041 0.000 0.834 510 K CB 1.826 34.365 32.500 0.064 0.000 1.181 510 K HN 0.845 nan 8.250 nan 0.000 0.435 511 G N 1.110 109.945 108.800 0.058 0.000 2.143 511 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.249 511 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.249 511 G C 0.099 175.056 174.900 0.095 0.000 0.981 511 G CA -0.318 44.827 45.100 0.075 0.000 0.665 511 G HN 0.499 nan 8.290 nan 0.000 0.528 512 I N 0.923 121.527 120.570 0.057 0.000 2.683 512 I HA 0.138 4.306 4.170 -0.003 0.000 0.286 512 I C 1.246 177.430 176.117 0.112 0.000 1.175 512 I CA 0.078 61.434 61.300 0.094 0.000 1.429 512 I CB 0.422 38.430 38.000 0.012 0.000 1.371 512 I HN 0.075 nan 8.210 nan 0.000 0.569 513 R N 5.519 126.117 120.500 0.164 0.000 2.254 513 R HA 0.485 4.823 4.340 -0.003 0.000 0.318 513 R C -0.976 175.435 176.300 0.185 0.000 1.031 513 R CA -0.751 55.442 56.100 0.156 0.000 0.905 513 R CB 1.073 31.483 30.300 0.183 0.000 1.050 513 R HN 0.345 nan 8.270 nan 0.000 0.456 514 L N 2.270 123.579 121.223 0.143 0.000 2.356 514 L HA 0.735 5.073 4.340 -0.003 0.000 0.277 514 L C -0.382 176.637 176.870 0.249 0.000 0.996 514 L CA 0.118 55.064 54.840 0.176 0.000 0.822 514 L CB 1.940 44.014 42.059 0.025 0.000 1.256 514 L HN 0.737 nan 8.230 nan 0.000 0.413 515 G N 3.766 112.822 108.800 0.428 0.000 2.619 515 G HA2 0.448 4.406 3.960 -0.003 0.000 0.305 515 G HA3 0.448 4.406 3.960 -0.003 0.000 0.305 515 G C -2.788 172.384 174.900 0.453 0.000 1.330 515 G CA -0.351 44.987 45.100 0.396 0.000 0.789 515 G HN 0.337 nan 8.290 nan 0.000 0.487 516 P HA 0.135 nan 4.420 nan 0.000 0.249 516 P C 0.575 177.924 177.300 0.081 0.000 1.229 516 P CA 0.883 64.074 63.100 0.151 0.000 0.788 516 P CB 0.337 32.117 31.700 0.133 0.000 1.072 517 T N -3.062 111.592 114.554 0.168 0.000 2.865 517 T HA 0.595 4.943 4.350 -0.003 0.000 0.294 517 T C -0.350 174.540 174.700 0.316 0.000 1.119 517 T CA -0.942 61.254 62.100 0.160 0.000 1.007 517 T CB 1.171 70.104 68.868 0.108 0.000 1.225 517 T HN -0.191 nan 8.240 nan 0.000 0.515 518 L N 1.202 122.526 121.223 0.168 0.000 2.379 518 L HA 0.494 4.832 4.340 -0.003 0.000 0.269 518 L C -2.261 174.627 176.870 0.030 0.000 1.084 518 L CA -2.565 52.318 54.840 0.072 0.000 0.802 518 L CB 0.843 42.874 42.059 -0.048 0.000 1.175 518 L HN 0.475 nan 8.230 nan 0.000 0.448 519 P HA -0.055 nan 4.420 nan 0.000 0.264 519 P C -0.096 176.875 177.300 -0.550 0.000 1.183 519 P CA 0.167 62.873 63.100 -0.658 0.000 0.763 519 P CB 0.764 31.366 31.700 -1.829 0.000 0.807 520 A N 3.468 126.067 122.820 -0.368 0.000 2.119 520 A HA -0.111 4.207 4.320 -0.003 0.000 0.217 520 A C 1.249 178.641 177.584 -0.321 0.000 1.153 520 A CA 0.988 52.925 52.037 -0.167 0.000 0.692 520 A CB -1.257 17.804 19.000 0.101 0.000 0.799 520 A HN 0.665 nan 8.150 nan 0.000 0.458 521 F N -1.413 118.199 119.950 -0.563 0.000 2.692 521 F HA 0.499 5.024 4.527 -0.004 0.000 0.303 521 F C -0.032 175.588 175.800 -0.299 0.000 1.114 521 F CA -0.657 56.853 58.000 -0.818 0.000 1.361 521 F CB -0.572 37.717 39.000 -1.185 0.000 1.063 521 F HN -0.119 nan 8.300 nan 0.000 0.550 522 L N 2.316 123.371 121.223 -0.280 0.000 2.262 522 L HA 0.347 4.685 4.340 -0.003 0.000 0.288 522 L C 0.662 177.508 176.870 -0.040 0.000 1.035 522 L CA -0.910 53.855 54.840 -0.124 0.000 0.820 522 L CB 0.976 42.917 42.059 -0.197 0.000 1.204 522 L HN 0.296 nan 8.230 nan 0.000 0.424 523 S N 2.842 118.557 115.700 0.024 0.000 2.580 523 S HA 0.201 4.670 4.470 -0.003 0.000 0.266 523 S C -1.763 172.846 174.600 0.016 0.000 1.354 523 S CA -0.952 57.271 58.200 0.039 0.000 1.008 523 S CB 0.668 63.901 63.200 0.055 0.000 0.898 523 S HN 0.378 nan 8.310 nan 0.000 0.555 524 P HA -0.112 nan 4.420 nan 0.000 0.216 524 P C 1.027 178.332 177.300 0.009 0.000 1.153 524 P CA 1.305 64.412 63.100 0.010 0.000 0.858 524 P CB -0.071 31.637 31.700 0.014 0.000 0.789 525 N N -1.244 117.465 118.700 0.015 0.000 2.270 525 N HA -0.071 4.667 4.740 -0.003 0.000 0.181 525 N C 1.675 177.195 175.510 0.016 0.000 1.016 525 N CA 0.805 53.864 53.050 0.013 0.000 0.870 525 N CB -0.976 37.521 38.487 0.017 0.000 0.979 525 N HN 0.010 nan 8.380 nan 0.000 0.431 526 V N 1.360 121.287 119.914 0.021 0.000 2.379 526 V HA -0.110 4.008 4.120 -0.003 0.000 0.245 526 V C 2.389 178.494 176.094 0.018 0.000 1.044 526 V CA 1.557 63.873 62.300 0.027 0.000 1.036 526 V CB -0.938 30.907 31.823 0.036 0.000 0.664 526 V HN 0.247 nan 8.190 nan 0.000 0.453 527 A N -0.022 122.797 122.820 -0.001 0.000 1.892 527 A HA -0.299 4.019 4.320 -0.003 0.000 0.218 527 A C 2.294 179.880 177.584 0.003 0.000 1.188 527 A CA 2.307 54.337 52.037 -0.012 0.000 0.631 527 A CB -0.492 18.493 19.000 -0.026 0.000 0.822 527 A HN 0.534 nan 8.150 nan 0.000 0.447 528 K N -0.659 119.743 120.400 0.002 0.000 2.057 528 K HA -0.061 4.257 4.320 -0.003 0.000 0.207 528 K C 1.863 178.461 176.600 -0.003 0.000 1.049 528 K CA 1.324 57.610 56.287 -0.001 0.000 0.931 528 K CB -0.342 32.156 32.500 -0.003 0.000 0.714 528 K HN 0.300 nan 8.250 nan 0.000 0.440 529 V N 1.808 121.725 119.914 0.005 0.000 2.332 529 V HA -0.256 3.862 4.120 -0.003 0.000 0.248 529 V C 2.134 178.232 176.094 0.008 0.000 1.055 529 V CA 1.666 63.965 62.300 -0.001 0.000 1.038 529 V CB -0.391 31.445 31.823 0.023 0.000 0.651 529 V HN 0.307 nan 8.190 nan 0.000 0.450 530 L N -0.838 120.432 121.223 0.077 0.000 2.156 530 L HA -0.094 4.244 4.340 -0.003 0.000 0.208 530 L C 2.429 179.380 176.870 0.134 0.000 1.095 530 L CA 0.773 55.736 54.840 0.205 0.000 0.770 530 L CB -0.568 41.590 42.059 0.165 0.000 0.914 530 L HN 0.208 nan 8.230 nan 0.000 0.439 531 V N 0.166 120.108 119.914 0.046 0.000 2.270 531 V HA -0.256 3.862 4.120 -0.003 0.000 0.245 531 V C 2.339 178.417 176.094 -0.025 0.000 1.043 531 V CA 1.810 64.122 62.300 0.019 0.000 1.014 531 V CB -0.381 31.446 31.823 0.006 0.000 0.645 531 V HN 0.452 nan 8.190 nan 0.000 0.447 532 E N 0.118 120.284 120.200 -0.057 0.000 2.106 532 E HA -0.186 4.162 4.350 -0.003 0.000 0.192 532 E C 1.943 178.429 176.600 -0.191 0.000 0.984 532 E CA 1.526 57.868 56.400 -0.097 0.000 0.806 532 E CB -0.208 29.441 29.700 -0.085 0.000 0.750 532 E HN 0.702 nan 8.360 nan 0.000 0.458 533 N N -0.864 117.634 118.700 -0.336 0.000 2.368 533 N HA -0.000 4.738 4.740 -0.003 0.000 0.176 533 N C 0.552 175.534 175.510 -0.882 0.000 1.021 533 N CA 0.545 53.154 53.050 -0.734 0.000 0.888 533 N CB 0.298 38.061 38.487 -1.207 0.000 0.995 533 N HN 0.067 nan 8.380 nan 0.000 0.437 534 F N -0.512 119.420 119.950 -0.030 0.000 2.856 534 F HA 0.284 4.809 4.527 -0.003 0.000 0.338 534 F C 0.339 176.119 175.800 -0.032 0.000 1.100 534 F CA -0.619 57.358 58.000 -0.037 0.000 1.150 534 F CB -0.104 38.870 39.000 -0.043 0.000 1.101 534 F HN -0.211 nan 8.300 nan 0.000 0.548 535 N N 1.820 120.572 118.700 0.087 0.000 2.727 535 N HA -0.242 4.496 4.740 -0.003 0.000 0.249 535 N C -0.270 175.283 175.510 0.072 0.000 1.048 535 N CA 0.162 53.246 53.050 0.057 0.000 0.714 535 N CB -1.197 37.314 38.487 0.040 0.000 0.959 535 N HN 0.309 nan 8.380 nan 0.000 0.544 536 I N 0.420 121.042 120.570 0.087 0.000 2.692 536 I HA 0.193 4.361 4.170 -0.003 0.000 0.284 536 I C 0.280 176.419 176.117 0.036 0.000 1.159 536 I CA 0.135 61.467 61.300 0.053 0.000 1.423 536 I CB 0.422 38.439 38.000 0.029 0.000 1.380 536 I HN 0.167 nan 8.210 nan 0.000 0.580 537 K N 7.915 128.338 120.400 0.038 0.000 2.426 537 K HA 0.563 4.881 4.320 -0.003 0.000 0.251 537 K C -2.580 174.039 176.600 0.031 0.000 0.941 537 K CA -1.662 54.646 56.287 0.035 0.000 0.808 537 K CB 1.870 34.399 32.500 0.049 0.000 1.265 537 K HN 0.411 nan 8.250 nan 0.000 0.432 538 P HA 0.177 nan 4.420 nan 0.000 0.276 538 P C -0.215 177.076 177.300 -0.016 0.000 1.261 538 P CA -0.542 62.561 63.100 0.005 0.000 0.800 538 P CB 0.464 32.160 31.700 -0.008 0.000 1.066 539 I N -2.206 118.313 120.570 -0.085 0.000 2.823 539 I HA 0.618 4.786 4.170 -0.003 0.000 0.290 539 I C 0.540 176.568 176.117 -0.148 0.000 1.091 539 I CA -0.259 60.918 61.300 -0.205 0.000 1.365 539 I CB 0.328 37.913 38.000 -0.692 0.000 1.427 539 I HN 0.359 nan 8.210 nan 0.000 0.583 540 G N 2.006 110.761 108.800 -0.076 0.000 3.217 540 G HA2 0.545 4.503 3.960 -0.003 0.000 0.213 540 G HA3 0.545 4.503 3.960 -0.003 0.000 0.213 540 G C -0.419 174.519 174.900 0.062 0.000 1.294 540 G CA -0.111 44.986 45.100 -0.005 0.000 0.987 540 G HN 0.888 nan 8.290 nan 0.000 0.584 541 T N -1.679 112.925 114.554 0.084 0.000 2.856 541 T HA 0.227 4.575 4.350 -0.003 0.000 0.306 541 T C 1.511 176.314 174.700 0.172 0.000 1.062 541 T CA 0.012 62.181 62.100 0.116 0.000 1.083 541 T CB 1.316 70.219 68.868 0.057 0.000 0.984 541 T HN 0.255 nan 8.240 nan 0.000 0.542 542 V N 1.979 121.963 119.914 0.118 0.000 2.287 542 V HA -0.217 3.901 4.120 -0.003 0.000 0.248 542 V C 3.026 179.102 176.094 -0.030 0.000 1.053 542 V CA 2.418 64.691 62.300 -0.045 0.000 1.027 542 V CB -1.076 30.666 31.823 -0.135 0.000 0.646 542 V HN 1.065 nan 8.190 nan 0.000 0.447 543 Q N -0.377 119.418 119.800 -0.008 0.000 2.079 543 Q HA -0.248 4.090 4.340 -0.003 0.000 0.200 543 Q C 1.865 177.868 176.000 0.004 0.000 0.974 543 Q CA 2.057 57.853 55.803 -0.012 0.000 0.840 543 Q CB -0.205 28.528 28.738 -0.009 0.000 0.898 543 Q HN 0.602 nan 8.270 nan 0.000 0.430 544 D N 0.925 121.339 120.400 0.025 0.000 2.117 544 D HA -0.133 4.505 4.640 -0.003 0.000 0.197 544 D C 1.425 177.749 176.300 0.040 0.000 0.987 544 D CA 1.346 55.364 54.000 0.030 0.000 0.829 544 D CB -0.243 40.578 40.800 0.035 0.000 0.961 544 D HN 0.344 nan 8.370 nan 0.000 0.460 545 D N 0.016 120.458 120.400 0.070 0.000 2.144 545 D HA -0.041 4.597 4.640 -0.003 0.000 0.200 545 D C 2.260 178.585 176.300 0.041 0.000 0.978 545 D CA 0.272 54.325 54.000 0.088 0.000 0.833 545 D CB -0.175 40.740 40.800 0.192 0.000 0.961 545 D HN 0.251 nan 8.370 nan 0.000 0.470 546 I N 0.999 121.570 120.570 0.002 0.000 2.179 546 I HA -0.270 3.898 4.170 -0.003 0.000 0.242 546 I C 2.395 178.502 176.117 -0.015 0.000 1.088 546 I CA 1.104 62.388 61.300 -0.026 0.000 1.357 546 I CB -0.200 37.766 38.000 -0.056 0.000 1.051 546 I HN -0.057 nan 8.210 nan 0.000 0.409 547 A N 0.618 123.433 122.820 -0.009 0.000 1.933 547 A HA -0.147 4.171 4.320 -0.003 0.000 0.218 547 A C 2.519 180.103 177.584 0.000 0.000 1.175 547 A CA 1.814 53.846 52.037 -0.008 0.000 0.628 547 A CB -0.766 18.230 19.000 -0.006 0.000 0.814 547 A HN 0.445 nan 8.150 nan 0.000 0.444 548 A N -0.520 122.308 122.820 0.013 0.000 1.873 548 A HA -0.097 4.221 4.320 -0.003 0.000 0.215 548 A C 2.260 179.856 177.584 0.021 0.000 1.186 548 A CA 1.745 53.794 52.037 0.020 0.000 0.616 548 A CB -0.540 18.480 19.000 0.033 0.000 0.823 548 A HN 0.517 nan 8.150 nan 0.000 0.442 549 M N -1.150 118.464 119.600 0.024 0.000 2.117 549 M HA -0.158 4.320 4.480 -0.003 0.000 0.262 549 M C 2.085 178.384 176.300 -0.001 0.000 1.065 549 M CA 1.278 56.591 55.300 0.022 0.000 1.114 549 M CB -0.418 32.195 32.600 0.022 0.000 1.361 549 M HN 0.295 nan 8.290 nan 0.000 0.408 550 M N -0.302 119.289 119.600 -0.015 0.000 2.279 550 M HA -0.067 4.411 4.480 -0.003 0.000 0.264 550 M C 2.075 178.360 176.300 -0.023 0.000 1.062 550 M CA 1.188 56.470 55.300 -0.030 0.000 1.099 550 M CB -1.359 31.218 32.600 -0.038 0.000 1.394 550 M HN 0.280 nan 8.290 nan 0.000 0.426 551 A N -0.793 122.020 122.820 -0.011 0.000 2.251 551 A HA 0.445 4.763 4.320 -0.003 0.000 0.209 551 A C 1.609 179.193 177.584 -0.001 0.000 1.187 551 A CA 0.745 52.778 52.037 -0.008 0.000 0.823 551 A CB -0.730 18.269 19.000 -0.003 0.000 0.846 551 A HN 0.621 nan 8.150 nan 0.000 0.486 552 G N -0.950 107.853 108.800 0.005 0.000 2.147 552 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.244 552 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.244 552 G C 0.179 175.099 174.900 0.034 0.000 1.005 552 G CA 0.732 45.844 45.100 0.019 0.000 0.713 552 G HN 0.422 nan 8.290 nan 0.000 0.515 553 K N 0.000 120.420 120.400 0.034 0.000 2.780 553 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 553 K CA 0.000 56.311 56.287 0.040 0.000 0.838 553 K CB 0.000 32.516 32.500 0.027 0.000 1.064 553 K HN 0.000 nan 8.250 nan 0.000 0.543