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 2c25_1_B DATA FIRST_RESID 1 DATA SEQUENCE SVVVISQALP VPTRIPGVAD LVGFGNGGVY IIRNSLLIQV VKVINNFGYD DATA SEQUENCE AGGWRVEKHV RLLADTTGDN QSDVVGFGEN GVWISTNNGN NTFVDPPKMV DATA SEQUENCE LANFAYAAGG WRVEKHIRFM ADLRKTGRAD IVGFGDGGIY ISRNNGGGQF DATA SEQUENCE APAQLALNNF GYAQGWRLDR HLRFLADVTG DGLLDVVGFG ENQVYIARNS DATA SEQUENCE GNGTFQPAQA VVNNFCIGAG GWTISAHPRV VADLTGDRKA DILGFGVAGV DATA SEQUENCE YTSLNNGNGT FGAVNLVLKD FGVNSGWRVE KHVRCVSSLT NKKVGDIIGF DATA SEQUENCE GDAGVYVALN NGNGTFGPVK RVIDNFGYNQ GWRVDKHPRF VVDLTGDGCA DATA SEQUENCE DIVGFGENSV WACMNKGDGT FGPIMKLIDD MTVSKGWTLQ KTVRYAANLY DATA SEQUENCE L 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.612 174.600 0.020 0.000 1.055 1 S CA 0.000 58.210 58.200 0.016 0.000 1.107 1 S CB 0.000 63.212 63.200 0.020 0.000 0.593 2 V N 4.967 124.892 119.914 0.018 0.000 3.621 2 V HA 0.436 4.550 4.120 -0.011 0.000 0.285 2 V C 0.066 176.174 176.094 0.024 0.000 1.346 2 V CA 0.410 62.722 62.300 0.021 0.000 1.104 2 V CB 0.363 32.197 31.823 0.019 0.000 0.913 2 V HN 0.721 nan 8.190 nan 0.000 0.432 3 V N 2.104 122.031 119.914 0.021 0.000 2.485 3 V HA 0.173 4.287 4.120 -0.011 0.000 0.287 3 V C 0.161 176.270 176.094 0.024 0.000 1.022 3 V CA 0.440 62.750 62.300 0.016 0.000 1.067 3 V CB 0.821 32.650 31.823 0.010 0.000 0.967 3 V HN 0.201 nan 8.190 nan 0.000 0.479 4 V N 6.969 126.897 119.914 0.024 0.000 2.540 4 V HA 0.517 4.631 4.120 -0.011 0.000 0.302 4 V C -0.193 175.897 176.094 -0.006 0.000 1.035 4 V CA -0.519 61.805 62.300 0.040 0.000 0.873 4 V CB 2.034 33.904 31.823 0.078 0.000 0.992 4 V HN 0.662 nan 8.190 nan 0.000 0.428 5 I N 4.370 124.903 120.570 -0.063 0.000 2.362 5 I HA 0.572 4.735 4.170 -0.011 0.000 0.289 5 I C 0.261 176.205 176.117 -0.289 0.000 0.994 5 I CA 0.016 61.135 61.300 -0.302 0.000 1.158 5 I CB 1.883 39.555 38.000 -0.547 0.000 1.315 5 I HN 0.761 nan 8.210 nan 0.000 0.451 6 S N 3.781 119.333 115.700 -0.247 0.000 2.677 6 S HA 0.409 4.873 4.470 -0.011 0.000 0.304 6 S C 0.399 174.954 174.600 -0.076 0.000 1.108 6 S CA -0.742 57.339 58.200 -0.199 0.000 0.944 6 S CB 2.076 65.278 63.200 0.004 0.000 1.127 6 S HN 0.643 nan 8.310 nan 0.000 0.511 7 Q N 0.372 120.143 119.800 -0.048 0.000 2.084 7 Q HA -0.052 4.282 4.340 -0.011 0.000 0.202 7 Q C 2.421 178.492 176.000 0.118 0.000 0.978 7 Q CA 1.724 57.600 55.803 0.121 0.000 0.844 7 Q CB -0.578 28.149 28.738 -0.018 0.000 0.898 7 Q HN 0.891 nan 8.270 nan 0.000 0.426 8 A N 0.486 123.348 122.820 0.069 0.000 1.902 8 A HA -0.069 4.244 4.320 -0.011 0.000 0.217 8 A C 1.095 178.788 177.584 0.181 0.000 1.181 8 A CA 0.967 53.080 52.037 0.126 0.000 0.623 8 A CB -0.039 19.034 19.000 0.122 0.000 0.818 8 A HN 0.282 nan 8.150 nan 0.000 0.443 9 L N 0.247 121.556 121.223 0.144 0.000 2.502 9 L HA 0.271 4.605 4.340 -0.011 0.000 0.247 9 L C -1.947 174.941 176.870 0.029 0.000 1.180 9 L CA -1.317 53.606 54.840 0.138 0.000 0.956 9 L CB 1.818 43.960 42.059 0.137 0.000 1.282 9 L HN 0.150 nan 8.230 nan 0.000 0.470 10 P HA -0.032 nan 4.420 nan 0.000 0.233 10 P C 0.436 177.644 177.300 -0.154 0.000 1.167 10 P CA 0.586 63.643 63.100 -0.073 0.000 0.770 10 P CB 0.524 32.333 31.700 0.181 0.000 0.837 11 V N 3.957 123.766 119.914 -0.175 0.000 2.259 11 V HA 0.236 4.350 4.120 -0.011 0.000 0.267 11 V C -1.991 174.014 176.094 -0.147 0.000 1.051 11 V CA -1.861 60.288 62.300 -0.253 0.000 0.830 11 V CB 0.729 32.233 31.823 -0.533 0.000 1.080 11 V HN 0.066 nan 8.190 nan 0.000 0.467 12 P HA 0.278 nan 4.420 nan 0.000 0.272 12 P C -0.123 177.148 177.300 -0.048 0.000 1.223 12 P CA 0.156 63.221 63.100 -0.059 0.000 0.784 12 P CB 0.910 32.580 31.700 -0.050 0.000 0.923 13 T N -0.451 114.093 114.554 -0.018 0.000 2.924 13 T HA 0.550 4.893 4.350 -0.011 0.000 0.291 13 T C 0.134 174.840 174.700 0.011 0.000 1.045 13 T CA -1.106 60.990 62.100 -0.006 0.000 1.015 13 T CB 1.352 70.222 68.868 0.004 0.000 1.103 13 T HN 0.154 nan 8.240 nan 0.000 0.496 14 R N 1.108 121.616 120.500 0.014 0.000 2.459 14 R HA 0.525 4.859 4.340 -0.011 0.000 0.281 14 R C -0.508 175.808 176.300 0.027 0.000 1.050 14 R CA -0.981 55.130 56.100 0.019 0.000 1.055 14 R CB 0.535 30.845 30.300 0.017 0.000 1.045 14 R HN 0.665 nan 8.270 nan 0.000 0.495 15 I N 4.746 125.331 120.570 0.025 0.000 2.468 15 I HA 0.234 4.397 4.170 -0.011 0.000 0.284 15 I C -2.014 174.115 176.117 0.019 0.000 1.038 15 I CA -2.067 59.248 61.300 0.026 0.000 1.083 15 I CB 1.791 39.809 38.000 0.030 0.000 1.223 15 I HN 0.287 nan 8.210 nan 0.000 0.443 16 P HA 0.596 nan 4.420 nan 0.000 0.274 16 P C -0.191 177.123 177.300 0.024 0.000 1.231 16 P CA 0.003 63.114 63.100 0.019 0.000 0.790 16 P CB 1.784 33.492 31.700 0.013 0.000 0.951 17 G N -0.897 107.920 108.800 0.028 0.000 2.506 17 G HA2 0.490 4.444 3.960 -0.011 0.000 0.292 17 G HA3 0.490 4.444 3.960 -0.011 0.000 0.292 17 G C -1.443 173.481 174.900 0.040 0.000 1.425 17 G CA -0.623 44.498 45.100 0.034 0.000 0.788 17 G HN 0.527 nan 8.290 nan 0.000 0.490 18 V N -2.098 117.844 119.914 0.047 0.000 2.313 18 V HA 0.780 4.894 4.120 -0.011 0.000 0.262 18 V C 0.592 176.724 176.094 0.064 0.000 1.011 18 V CA -0.358 61.974 62.300 0.053 0.000 0.858 18 V CB 0.263 32.116 31.823 0.049 0.000 1.104 18 V HN 1.708 nan 8.190 nan 0.000 0.456 19 A N 3.098 125.954 122.820 0.061 0.000 2.445 19 A HA 0.505 4.818 4.320 -0.011 0.000 0.242 19 A C 0.260 177.888 177.584 0.073 0.000 1.075 19 A CA -0.004 52.069 52.037 0.061 0.000 0.777 19 A CB 0.105 19.138 19.000 0.055 0.000 1.013 19 A HN 0.799 nan 8.150 nan 0.000 0.493 20 D N 0.407 120.853 120.400 0.077 0.000 2.388 20 D HA 0.540 5.174 4.640 -0.011 0.000 0.254 20 D C -0.426 175.934 176.300 0.101 0.000 1.111 20 D CA -0.006 54.049 54.000 0.092 0.000 0.993 20 D CB 1.101 41.966 40.800 0.107 0.000 1.118 20 D HN 0.416 nan 8.370 nan 0.000 0.502 21 L N 0.490 121.784 121.223 0.118 0.000 2.322 21 L HA 0.503 4.837 4.340 -0.011 0.000 0.281 21 L C -0.507 176.450 176.870 0.144 0.000 1.014 21 L CA -0.964 53.989 54.840 0.188 0.000 0.815 21 L CB 1.892 44.089 42.059 0.231 0.000 1.247 21 L HN -0.063 nan 8.230 nan 0.000 0.421 22 V N 1.307 121.307 119.914 0.144 0.000 2.540 22 V HA 0.764 4.877 4.120 -0.011 0.000 0.302 22 V C 0.234 176.345 176.094 0.029 0.000 1.035 22 V CA -0.468 61.856 62.300 0.040 0.000 0.873 22 V CB 1.916 33.737 31.823 -0.004 0.000 0.992 22 V HN 0.888 nan 8.190 nan 0.000 0.428 23 G N 2.795 111.590 108.800 -0.008 0.000 2.626 23 G HA2 0.650 4.604 3.960 -0.011 0.000 0.304 23 G HA3 0.650 4.604 3.960 -0.011 0.000 0.304 23 G C -1.170 173.895 174.900 0.275 0.000 1.385 23 G CA -0.401 44.795 45.100 0.159 0.000 0.957 23 G HN 0.457 nan 8.290 nan 0.000 0.504 24 F N 2.812 122.992 119.950 0.384 0.000 2.406 24 F HA 0.453 4.973 4.527 -0.012 0.000 0.358 24 F C 1.255 177.163 175.800 0.180 0.000 1.161 24 F CA -0.287 57.857 58.000 0.241 0.000 1.185 24 F CB 1.356 40.414 39.000 0.097 0.000 1.421 24 F HN 0.537 nan 8.300 nan 0.000 0.576 25 G N 1.494 110.404 108.800 0.184 0.000 2.537 25 G HA2 0.029 3.982 3.960 -0.011 0.000 0.297 25 G HA3 0.029 3.982 3.960 -0.011 0.000 0.297 25 G C 0.744 175.539 174.900 -0.174 0.000 1.310 25 G CA -0.528 44.251 45.100 -0.536 0.000 1.027 25 G HN 0.476 nan 8.290 nan 0.000 0.505 26 N N -0.523 117.986 118.700 -0.318 0.000 2.061 26 N HA -0.090 4.643 4.740 -0.011 0.000 0.193 26 N C 2.236 177.783 175.510 0.061 0.000 1.030 26 N CA 2.294 55.300 53.050 -0.072 0.000 0.856 26 N CB -0.402 37.997 38.487 -0.147 0.000 1.023 26 N HN 0.458 nan 8.380 nan 0.000 0.424 27 G N -2.165 106.700 108.800 0.108 0.000 2.650 27 G HA2 0.407 4.360 3.960 -0.011 0.000 0.214 27 G HA3 0.407 4.360 3.960 -0.011 0.000 0.214 27 G C 0.550 175.500 174.900 0.083 0.000 1.136 27 G CA 0.602 45.796 45.100 0.157 0.000 0.789 27 G HN 0.752 nan 8.290 nan 0.000 0.536 28 G N -1.512 107.344 108.800 0.094 0.000 2.260 28 G HA2 0.158 4.112 3.960 -0.011 0.000 0.250 28 G HA3 0.158 4.112 3.960 -0.011 0.000 0.250 28 G C -1.249 173.590 174.900 -0.102 0.000 1.340 28 G CA -0.258 44.813 45.100 -0.047 0.000 1.056 28 G HN 0.589 nan 8.290 nan 0.000 0.471 29 V N 1.067 120.801 119.914 -0.301 0.000 2.407 29 V HA 0.660 4.774 4.120 -0.011 0.000 0.278 29 V C -0.691 175.111 176.094 -0.488 0.000 1.037 29 V CA -0.224 61.837 62.300 -0.398 0.000 0.900 29 V CB 0.592 32.098 31.823 -0.528 0.000 0.983 29 V HN 0.585 nan 8.190 nan 0.000 0.459 30 Y N 4.717 124.955 120.300 -0.104 0.000 2.485 30 Y HA 0.753 5.298 4.550 -0.009 0.000 0.345 30 Y C 0.183 176.046 175.900 -0.062 0.000 0.998 30 Y CA -0.964 57.129 58.100 -0.013 0.000 1.059 30 Y CB 2.069 40.603 38.460 0.123 0.000 1.234 30 Y HN 0.651 nan 8.280 nan 0.000 0.461 31 I N 0.486 121.139 120.570 0.138 0.000 2.689 31 I HA 0.694 4.857 4.170 -0.011 0.000 0.299 31 I C -1.440 174.745 176.117 0.113 0.000 1.059 31 I CA -1.063 60.294 61.300 0.096 0.000 1.055 31 I CB 2.410 40.468 38.000 0.096 0.000 1.243 31 I HN 0.526 nan 8.210 nan 0.000 0.425 32 I N 4.519 125.145 120.570 0.093 0.000 2.371 32 I HA 0.374 4.537 4.170 -0.011 0.000 0.282 32 I C -0.020 176.149 176.117 0.088 0.000 1.031 32 I CA -0.579 60.765 61.300 0.074 0.000 1.180 32 I CB 1.136 39.160 38.000 0.039 0.000 1.336 32 I HN 0.609 nan 8.210 nan 0.000 0.467 33 R N 4.962 125.522 120.500 0.100 0.000 2.489 33 R HA 0.045 4.379 4.340 -0.011 0.000 0.287 33 R C 0.158 176.505 176.300 0.078 0.000 1.053 33 R CA 0.114 56.283 56.100 0.115 0.000 1.036 33 R CB 0.266 30.635 30.300 0.115 0.000 0.966 33 R HN 0.489 nan 8.270 nan 0.000 0.432 34 N N 2.540 121.291 118.700 0.085 0.000 2.399 34 N HA 0.095 4.828 4.740 -0.011 0.000 0.259 34 N C -1.569 173.969 175.510 0.047 0.000 1.160 34 N CA 0.472 53.559 53.050 0.061 0.000 0.946 34 N CB 0.241 38.769 38.487 0.068 0.000 1.156 34 N HN 0.729 nan 8.380 nan 0.000 0.489 35 S N 2.077 117.796 115.700 0.031 0.000 2.656 35 S HA 0.234 4.697 4.470 -0.011 0.000 0.265 35 S C 0.913 175.521 174.600 0.013 0.000 1.132 35 S CA -0.813 57.399 58.200 0.019 0.000 0.819 35 S CB 0.170 63.377 63.200 0.012 0.000 1.119 35 S HN 0.210 nan 8.310 nan 0.000 0.476 36 L N -0.252 120.976 121.223 0.007 0.000 2.265 36 L HA 0.133 4.466 4.340 -0.011 0.000 0.215 36 L C 0.599 177.471 176.870 0.003 0.000 1.117 36 L CA 0.977 55.820 54.840 0.004 0.000 0.782 36 L CB -0.446 41.614 42.059 0.001 0.000 0.914 36 L HN 0.569 nan 8.230 nan 0.000 0.441 37 L N 0.744 121.969 121.223 0.004 0.000 2.276 37 L HA 0.424 4.757 4.340 -0.011 0.000 0.286 37 L C -0.359 176.515 176.870 0.006 0.000 1.024 37 L CA -0.131 54.711 54.840 0.003 0.000 0.826 37 L CB 0.833 42.895 42.059 0.005 0.000 1.211 37 L HN -0.106 nan 8.230 nan 0.000 0.422 38 I N 6.316 126.885 120.570 -0.001 0.000 2.297 38 I HA 0.391 4.555 4.170 -0.011 0.000 0.291 38 I C -0.201 175.912 176.117 -0.007 0.000 1.033 38 I CA -0.214 61.082 61.300 -0.006 0.000 1.253 38 I CB 0.746 38.732 38.000 -0.023 0.000 1.396 38 I HN 0.716 nan 8.210 nan 0.000 0.476 39 Q N 4.858 124.662 119.800 0.007 0.000 2.575 39 Q HA 0.584 4.918 4.340 -0.011 0.000 0.290 39 Q C -2.006 174.015 176.000 0.035 0.000 0.963 39 Q CA -0.979 54.833 55.803 0.015 0.000 0.783 39 Q CB 2.387 31.139 28.738 0.024 0.000 1.467 39 Q HN 0.270 nan 8.270 nan 0.000 0.402 40 V N 1.552 121.494 119.914 0.046 0.000 2.407 40 V HA 0.452 4.566 4.120 -0.011 0.000 0.278 40 V C -0.509 175.671 176.094 0.142 0.000 1.037 40 V CA -0.532 61.823 62.300 0.091 0.000 0.900 40 V CB 1.424 33.289 31.823 0.071 0.000 0.983 40 V HN 0.593 nan 8.190 nan 0.000 0.459 41 V N 5.199 125.213 119.914 0.166 0.000 2.448 41 V HA 0.383 4.497 4.120 -0.011 0.000 0.295 41 V C 0.092 176.284 176.094 0.163 0.000 1.025 41 V CA -0.988 61.403 62.300 0.153 0.000 0.859 41 V CB 1.763 33.656 31.823 0.115 0.000 0.988 41 V HN 0.858 nan 8.190 nan 0.000 0.431 42 K N 3.259 123.727 120.400 0.114 0.000 2.297 42 K HA 0.368 4.682 4.320 -0.011 0.000 0.286 42 K C 0.606 177.136 176.600 -0.117 0.000 1.053 42 K CA -0.187 56.005 56.287 -0.159 0.000 0.940 42 K CB 1.275 33.651 32.500 -0.206 0.000 1.019 42 K HN 0.612 nan 8.250 nan 0.000 0.475 43 V N 2.293 122.101 119.914 -0.176 0.000 3.572 43 V HA 0.360 4.474 4.120 -0.011 0.000 0.260 43 V C 0.321 176.384 176.094 -0.051 0.000 1.324 43 V CA -0.110 62.169 62.300 -0.036 0.000 1.068 43 V CB -0.054 31.819 31.823 0.084 0.000 0.837 43 V HN 0.576 nan 8.190 nan 0.000 0.450 44 I N 1.607 122.083 120.570 -0.157 0.000 2.571 44 I HA 0.466 4.629 4.170 -0.011 0.000 0.289 44 I C -0.939 175.110 176.117 -0.114 0.000 1.115 44 I CA -0.479 60.776 61.300 -0.076 0.000 1.045 44 I CB 2.266 40.267 38.000 0.002 0.000 1.238 44 I HN -0.054 nan 8.210 nan 0.000 0.424 45 N N 5.436 124.091 118.700 -0.076 0.000 3.091 45 N HA 0.230 4.963 4.740 -0.011 0.000 0.301 45 N C -0.624 174.832 175.510 -0.090 0.000 1.325 45 N CA 0.026 53.028 53.050 -0.080 0.000 1.143 45 N CB -0.249 38.207 38.487 -0.052 0.000 1.450 45 N HN 0.582 nan 8.380 nan 0.000 0.542 46 N N -0.408 118.230 118.700 -0.104 0.000 3.261 46 N HA 0.198 4.932 4.740 -0.011 0.000 0.248 46 N C -0.713 174.665 175.510 -0.219 0.000 1.498 46 N CA -0.455 52.458 53.050 -0.229 0.000 0.884 46 N CB 0.558 38.779 38.487 -0.443 0.000 1.428 46 N HN -0.030 nan 8.380 nan 0.000 0.517 47 F N -1.752 117.855 119.950 -0.573 0.000 3.034 47 F HA -0.136 4.383 4.527 -0.012 0.000 0.286 47 F C 0.767 176.271 175.800 -0.493 0.000 0.804 47 F CA 1.133 58.392 58.000 -1.234 0.000 1.161 47 F CB -1.678 36.953 39.000 -0.616 0.000 1.317 47 F HN 0.452 nan 8.300 nan 0.000 0.453 48 G N -2.008 106.781 108.800 -0.018 0.000 2.568 48 G HA2 0.425 4.379 3.960 -0.011 0.000 0.313 48 G HA3 0.425 4.379 3.960 -0.011 0.000 0.313 48 G C 0.009 175.073 174.900 0.275 0.000 1.227 48 G CA -0.426 44.779 45.100 0.175 0.000 0.979 48 G HN 0.074 nan 8.290 nan 0.000 0.486 49 Y N -0.324 120.048 120.300 0.121 0.000 2.114 49 Y HA -0.127 4.416 4.550 -0.011 0.000 0.284 49 Y C 2.207 178.152 175.900 0.076 0.000 1.143 49 Y CA 2.526 60.688 58.100 0.103 0.000 1.135 49 Y CB 0.399 38.873 38.460 0.023 0.000 0.980 49 Y HN 0.434 nan 8.280 nan 0.000 0.499 50 D N -0.285 120.271 120.400 0.260 0.000 2.262 50 D HA 0.121 4.754 4.640 -0.011 0.000 0.212 50 D C 0.562 176.903 176.300 0.068 0.000 0.964 50 D CA 0.914 54.999 54.000 0.142 0.000 0.875 50 D CB -0.299 40.592 40.800 0.150 0.000 0.996 50 D HN 0.224 nan 8.370 nan 0.000 0.497 51 A N 0.198 123.066 122.820 0.080 0.000 2.906 51 A HA 0.492 4.805 4.320 -0.011 0.000 0.289 51 A C 1.254 178.881 177.584 0.071 0.000 1.675 51 A CA 0.631 52.692 52.037 0.040 0.000 1.372 51 A CB -0.731 18.278 19.000 0.015 0.000 1.091 51 A HN 0.270 nan 8.150 nan 0.000 0.579 52 G N 0.326 109.148 108.800 0.038 0.000 2.211 52 G HA2 0.188 4.141 3.960 -0.011 0.000 0.201 52 G HA3 0.188 4.141 3.960 -0.011 0.000 0.201 52 G C 1.342 176.184 174.900 -0.095 0.000 0.997 52 G CA 0.522 45.638 45.100 0.028 0.000 0.652 52 G HN 2.412 nan 8.290 nan 0.000 0.500 53 G N -0.971 107.799 108.800 -0.050 0.000 2.225 53 G HA2 -0.229 3.724 3.960 -0.011 0.000 0.264 53 G HA3 -0.229 3.724 3.960 -0.011 0.000 0.264 53 G C 0.248 175.013 174.900 -0.226 0.000 1.060 53 G CA 0.484 45.459 45.100 -0.207 0.000 0.833 53 G HN 1.093 nan 8.290 nan 0.000 0.498 54 W N -0.029 121.169 121.300 -0.170 0.000 2.261 54 W HA 0.745 5.399 4.660 -0.011 0.000 0.323 54 W C 0.849 177.403 176.519 0.058 0.000 1.243 54 W CA -0.415 56.935 57.345 0.008 0.000 1.210 54 W CB 0.712 30.181 29.460 0.015 0.000 1.149 54 W HN 0.048 nan 8.180 nan 0.000 0.562 55 R N 2.092 122.843 120.500 0.417 0.000 2.621 55 R HA 0.262 4.596 4.340 -0.011 0.000 0.284 55 R C 0.393 176.767 176.300 0.124 0.000 0.998 55 R CA -0.770 55.399 56.100 0.115 0.000 0.895 55 R CB 1.496 31.718 30.300 -0.131 0.000 1.195 55 R HN 0.392 nan 8.270 nan 0.000 0.450 56 V N 2.042 122.038 119.914 0.137 0.000 2.490 56 V HA -0.213 3.900 4.120 -0.011 0.000 0.250 56 V C 2.068 178.193 176.094 0.050 0.000 1.061 56 V CA 2.107 64.473 62.300 0.111 0.000 1.064 56 V CB -0.337 31.547 31.823 0.101 0.000 0.670 56 V HN 0.712 nan 8.190 nan 0.000 0.461 57 E N 0.327 120.525 120.200 -0.003 0.000 2.489 57 E HA -0.106 4.238 4.350 -0.011 0.000 0.193 57 E C 1.399 177.948 176.600 -0.085 0.000 1.057 57 E CA 0.656 57.040 56.400 -0.026 0.000 0.866 57 E CB 0.077 29.762 29.700 -0.024 0.000 0.916 57 E HN 0.597 nan 8.360 nan 0.000 0.500 58 K N -0.514 119.740 120.400 -0.243 0.000 2.511 58 K HA 0.207 4.521 4.320 -0.011 0.000 0.209 58 K C -0.109 176.270 176.600 -0.368 0.000 1.301 58 K CA 0.089 56.095 56.287 -0.470 0.000 0.967 58 K CB 0.822 32.633 32.500 -1.147 0.000 1.109 58 K HN 0.145 nan 8.250 nan 0.000 0.561 59 H N -0.761 118.392 119.070 0.140 0.000 2.946 59 H HA 0.478 5.028 4.556 -0.010 0.000 0.365 59 H C -1.368 174.139 175.328 0.299 0.000 1.197 59 H CA -1.152 55.047 56.048 0.251 0.000 1.131 59 H CB 2.559 32.484 29.762 0.272 0.000 1.849 59 H HN -0.275 nan 8.280 nan 0.000 0.555 60 V N 1.790 122.023 119.914 0.532 0.000 2.588 60 V HA 0.463 4.577 4.120 -0.011 0.000 0.304 60 V C -0.528 175.797 176.094 0.385 0.000 1.042 60 V CA -0.688 61.827 62.300 0.357 0.000 0.877 60 V CB 1.679 33.609 31.823 0.179 0.000 0.996 60 V HN 0.664 nan 8.190 nan 0.000 0.425 61 R N 4.785 125.346 120.500 0.102 0.000 2.513 61 R HA 0.843 5.177 4.340 -0.011 0.000 0.301 61 R C -1.387 174.814 176.300 -0.164 0.000 0.968 61 R CA -0.463 55.471 56.100 -0.277 0.000 0.872 61 R CB 1.980 31.649 30.300 -1.051 0.000 1.177 61 R HN 0.574 nan 8.270 nan 0.000 0.444 62 L N 2.812 123.976 121.223 -0.099 0.000 2.322 62 L HA 0.651 4.985 4.340 -0.011 0.000 0.252 62 L C -1.118 175.712 176.870 -0.067 0.000 1.055 62 L CA -1.167 53.624 54.840 -0.081 0.000 0.849 62 L CB 1.969 44.046 42.059 0.029 0.000 1.446 62 L HN 0.356 nan 8.230 nan 0.000 0.416 63 L N 0.809 121.936 121.223 -0.160 0.000 2.362 63 L HA 0.958 5.292 4.340 -0.011 0.000 0.271 63 L C -0.619 176.197 176.870 -0.090 0.000 1.002 63 L CA -0.395 54.381 54.840 -0.107 0.000 0.818 63 L CB 1.957 43.941 42.059 -0.126 0.000 1.298 63 L HN 0.710 nan 8.230 nan 0.000 0.420 64 A N 1.031 123.826 122.820 -0.042 0.000 2.594 64 A HA 0.444 4.757 4.320 -0.011 0.000 0.296 64 A C -1.862 175.724 177.584 0.002 0.000 1.056 64 A CA -0.616 51.410 52.037 -0.018 0.000 0.693 64 A CB 1.508 20.515 19.000 0.010 0.000 1.278 64 A HN 0.621 nan 8.150 nan 0.000 0.408 65 D N 2.032 122.432 120.400 0.001 0.000 2.374 65 D HA 0.328 4.961 4.640 -0.011 0.000 0.240 65 D C 1.342 177.658 176.300 0.027 0.000 1.229 65 D CA 0.826 54.828 54.000 0.005 0.000 0.895 65 D CB 0.758 41.553 40.800 -0.009 0.000 1.046 65 D HN 0.590 nan 8.370 nan 0.000 0.498 66 T N -0.648 113.935 114.554 0.048 0.000 3.086 66 T HA 0.007 4.351 4.350 -0.011 0.000 0.250 66 T C 1.310 176.028 174.700 0.030 0.000 1.074 66 T CA 0.637 62.787 62.100 0.083 0.000 0.988 66 T CB -0.008 68.964 68.868 0.173 0.000 0.988 66 T HN 0.350 nan 8.240 nan 0.000 0.530 67 T N -3.440 111.119 114.554 0.008 0.000 2.954 67 T HA 0.494 4.837 4.350 -0.011 0.000 0.252 67 T C 1.838 176.526 174.700 -0.021 0.000 0.983 67 T CA 0.661 62.753 62.100 -0.013 0.000 0.941 67 T CB -0.066 68.800 68.868 -0.004 0.000 1.141 67 T HN 0.902 nan 8.240 nan 0.000 0.500 68 G N 2.925 111.717 108.800 -0.015 0.000 2.141 68 G HA2 -0.239 3.715 3.960 -0.011 0.000 0.242 68 G HA3 -0.239 3.715 3.960 -0.011 0.000 0.242 68 G C 0.362 175.256 174.900 -0.010 0.000 0.982 68 G CA 0.435 45.526 45.100 -0.015 0.000 0.662 68 G HN 0.756 nan 8.290 nan 0.000 0.527 69 D N 0.118 120.514 120.400 -0.007 0.000 2.328 69 D HA 0.122 4.756 4.640 -0.011 0.000 0.221 69 D C 1.137 177.440 176.300 0.006 0.000 1.072 69 D CA 0.054 54.053 54.000 -0.000 0.000 0.850 69 D CB -0.417 40.384 40.800 0.001 0.000 0.922 69 D HN 0.284 nan 8.370 nan 0.000 0.516 70 N N -0.159 118.541 118.700 -0.001 0.000 2.850 70 N HA -0.175 4.559 4.740 -0.011 0.000 0.249 70 N C -0.883 174.622 175.510 -0.009 0.000 1.060 70 N CA 0.650 53.701 53.050 0.001 0.000 0.825 70 N CB -1.178 37.319 38.487 0.016 0.000 1.132 70 N HN 0.560 nan 8.380 nan 0.000 0.564 71 Q N 0.103 119.883 119.800 -0.034 0.000 2.256 71 Q HA 0.499 4.832 4.340 -0.011 0.000 0.257 71 Q C -0.354 175.575 176.000 -0.118 0.000 0.936 71 Q CA -0.356 55.371 55.803 -0.126 0.000 0.903 71 Q CB 1.526 30.192 28.738 -0.120 0.000 1.263 71 Q HN 0.018 nan 8.270 nan 0.000 0.440 72 S N 2.017 117.622 115.700 -0.158 0.000 2.537 72 S HA 0.230 4.694 4.470 -0.011 0.000 0.275 72 S C -0.537 174.094 174.600 0.051 0.000 1.272 72 S CA -0.637 57.529 58.200 -0.058 0.000 1.050 72 S CB 0.497 63.660 63.200 -0.063 0.000 0.961 72 S HN 0.406 nan 8.310 nan 0.000 0.496 73 D N 1.179 121.626 120.400 0.079 0.000 2.326 73 D HA 0.376 5.009 4.640 -0.011 0.000 0.248 73 D C -0.387 175.945 176.300 0.054 0.000 1.001 73 D CA -0.472 53.630 54.000 0.169 0.000 0.961 73 D CB 1.266 42.133 40.800 0.113 0.000 1.183 73 D HN 0.182 nan 8.370 nan 0.000 0.502 74 V N 1.218 121.120 119.914 -0.021 0.000 2.432 74 V HA 0.256 4.369 4.120 -0.011 0.000 0.275 74 V C 0.113 176.055 176.094 -0.253 0.000 1.043 74 V CA -0.445 61.701 62.300 -0.257 0.000 0.925 74 V CB 1.426 32.914 31.823 -0.558 0.000 0.985 74 V HN 0.242 nan 8.190 nan 0.000 0.466 75 V N 3.991 123.757 119.914 -0.248 0.000 2.531 75 V HA 0.801 4.914 4.120 -0.011 0.000 0.301 75 V C 0.431 176.410 176.094 -0.192 0.000 1.034 75 V CA -0.375 61.810 62.300 -0.191 0.000 0.865 75 V CB 1.846 33.581 31.823 -0.145 0.000 0.995 75 V HN 0.949 nan 8.190 nan 0.000 0.424 76 G N 3.062 111.875 108.800 0.021 0.000 2.609 76 G HA2 0.660 4.614 3.960 -0.011 0.000 0.308 76 G HA3 0.660 4.614 3.960 -0.011 0.000 0.308 76 G C -1.121 174.040 174.900 0.436 0.000 1.369 76 G CA -0.453 44.846 45.100 0.332 0.000 0.958 76 G HN 0.461 nan 8.290 nan 0.000 0.499 77 F N 2.870 123.112 119.950 0.485 0.000 2.423 77 F HA 0.447 4.970 4.527 -0.008 0.000 0.356 77 F C 1.276 177.333 175.800 0.428 0.000 1.170 77 F CA -0.072 58.149 58.000 0.368 0.000 1.163 77 F CB 1.347 40.473 39.000 0.210 0.000 1.318 77 F HN 0.564 nan 8.300 nan 0.000 0.569 78 G N 1.805 110.825 108.800 0.365 0.000 2.773 78 G HA2 0.134 4.088 3.960 -0.011 0.000 0.186 78 G HA3 0.134 4.088 3.960 -0.011 0.000 0.186 78 G C 0.605 175.474 174.900 -0.052 0.000 1.411 78 G CA -0.204 44.644 45.100 -0.420 0.000 1.054 78 G HN 0.469 nan 8.290 nan 0.000 0.579 79 E N -0.575 119.475 120.200 -0.249 0.000 2.072 79 E HA -0.007 4.337 4.350 -0.011 0.000 0.190 79 E C 1.580 178.277 176.600 0.163 0.000 0.982 79 E CA 1.138 57.580 56.400 0.070 0.000 0.803 79 E CB 0.131 29.801 29.700 -0.050 0.000 0.755 79 E HN 0.413 nan 8.360 nan 0.000 0.453 80 N N -0.871 117.925 118.700 0.160 0.000 2.170 80 N HA 0.236 4.969 4.740 -0.011 0.000 0.222 80 N C -0.222 175.358 175.510 0.116 0.000 1.218 80 N CA 0.635 53.775 53.050 0.149 0.000 0.889 80 N CB 1.915 40.478 38.487 0.127 0.000 1.083 80 N HN 0.150 nan 8.380 nan 0.000 0.520 81 G N -0.253 108.634 108.800 0.146 0.000 2.317 81 G HA2 0.186 4.140 3.960 -0.011 0.000 0.293 81 G HA3 0.186 4.140 3.960 -0.011 0.000 0.293 81 G C -1.772 173.130 174.900 0.003 0.000 1.287 81 G CA -0.563 44.541 45.100 0.006 0.000 0.850 81 G HN -0.119 nan 8.290 nan 0.000 0.515 82 V N 0.242 120.026 119.914 -0.216 0.000 2.383 82 V HA 0.560 4.674 4.120 -0.011 0.000 0.275 82 V C -0.855 175.026 176.094 -0.355 0.000 1.036 82 V CA -0.184 61.922 62.300 -0.323 0.000 0.889 82 V CB 0.858 32.312 31.823 -0.615 0.000 0.985 82 V HN 0.548 nan 8.190 nan 0.000 0.459 83 W N 5.142 126.420 121.300 -0.036 0.000 2.478 83 W HA 0.757 5.411 4.660 -0.011 0.000 0.318 83 W C -0.321 176.280 176.519 0.137 0.000 1.062 83 W CA -0.414 56.992 57.345 0.102 0.000 1.210 83 W CB 1.346 30.952 29.460 0.244 0.000 1.325 83 W HN 0.344 nan 8.180 nan 0.000 0.496 84 I N 2.829 123.580 120.570 0.302 0.000 2.466 84 I HA 0.256 4.420 4.170 -0.011 0.000 0.289 84 I C -0.290 175.999 176.117 0.286 0.000 1.026 84 I CA -0.842 60.587 61.300 0.217 0.000 1.078 84 I CB 1.884 39.935 38.000 0.086 0.000 1.249 84 I HN 0.156 nan 8.210 nan 0.000 0.429 85 S N 3.896 119.762 115.700 0.276 0.000 2.423 85 S HA 0.329 4.793 4.470 -0.011 0.000 0.317 85 S C 0.207 174.981 174.600 0.291 0.000 1.065 85 S CA -0.685 57.686 58.200 0.286 0.000 1.111 85 S CB 0.854 64.240 63.200 0.310 0.000 0.968 85 S HN 0.727 nan 8.310 nan 0.000 0.474 86 T N 1.208 115.896 114.554 0.224 0.000 2.882 86 T HA 0.322 4.666 4.350 -0.011 0.000 0.287 86 T C 0.084 174.823 174.700 0.064 0.000 1.014 86 T CA -0.910 61.281 62.100 0.151 0.000 1.049 86 T CB 0.501 69.417 68.868 0.080 0.000 1.001 86 T HN 0.397 nan 8.240 nan 0.000 0.525 87 N N 1.497 120.111 118.700 -0.143 0.000 2.458 87 N HA 0.120 4.853 4.740 -0.011 0.000 0.270 87 N C 0.458 175.779 175.510 -0.315 0.000 1.102 87 N CA -0.414 52.265 53.050 -0.619 0.000 0.967 87 N CB 0.610 38.787 38.487 -0.518 0.000 1.078 87 N HN 0.516 nan 8.380 nan 0.000 0.471 88 N N 2.448 120.953 118.700 -0.325 0.000 2.494 88 N HA 0.017 4.750 4.740 -0.011 0.000 0.182 88 N C 1.031 176.495 175.510 -0.076 0.000 1.076 88 N CA 0.917 53.886 53.050 -0.134 0.000 0.908 88 N CB 0.104 38.535 38.487 -0.094 0.000 0.967 88 N HN 0.833 nan 8.380 nan 0.000 0.449 89 G N 1.280 110.056 108.800 -0.039 0.000 2.194 89 G HA2 -0.261 3.692 3.960 -0.011 0.000 0.236 89 G HA3 -0.261 3.692 3.960 -0.011 0.000 0.236 89 G C 0.125 175.006 174.900 -0.032 0.000 0.987 89 G CA 0.289 45.445 45.100 0.093 0.000 0.635 89 G HN 0.531 nan 8.290 nan 0.000 0.520 90 N N 0.025 118.696 118.700 -0.049 0.000 2.571 90 N HA 0.211 4.945 4.740 -0.011 0.000 0.298 90 N C 0.501 175.990 175.510 -0.035 0.000 1.671 90 N CA -0.220 52.775 53.050 -0.093 0.000 0.900 90 N CB -0.476 37.974 38.487 -0.062 0.000 1.365 90 N HN 0.167 nan 8.380 nan 0.000 0.493 91 N N -0.352 118.380 118.700 0.053 0.000 2.714 91 N HA -0.167 4.566 4.740 -0.011 0.000 0.250 91 N C -0.786 174.806 175.510 0.137 0.000 1.117 91 N CA 1.759 54.901 53.050 0.153 0.000 0.719 91 N CB -1.880 36.676 38.487 0.115 0.000 1.081 91 N HN 0.847 nan 8.380 nan 0.000 0.557 92 T N -3.455 111.120 114.554 0.035 0.000 2.916 92 T HA 0.816 5.160 4.350 -0.011 0.000 0.292 92 T C -0.437 174.206 174.700 -0.095 0.000 1.055 92 T CA -0.747 61.406 62.100 0.087 0.000 1.009 92 T CB 2.042 70.940 68.868 0.051 0.000 1.118 92 T HN 0.029 nan 8.240 nan 0.000 0.497 93 F N -0.089 119.880 119.950 0.032 0.000 2.603 93 F HA 0.577 5.102 4.527 -0.005 0.000 0.317 93 F C -0.010 175.816 175.800 0.042 0.000 1.066 93 F CA -1.429 56.590 58.000 0.031 0.000 0.941 93 F CB 2.122 41.128 39.000 0.011 0.000 1.291 93 F HN 0.412 nan 8.300 nan 0.000 0.472 94 V N 1.708 121.755 119.914 0.222 0.000 2.557 94 V HA 0.042 4.155 4.120 -0.011 0.000 0.301 94 V C -0.604 175.602 176.094 0.188 0.000 1.026 94 V CA 0.713 63.113 62.300 0.167 0.000 1.137 94 V CB 0.353 32.265 31.823 0.148 0.000 0.917 94 V HN 0.580 nan 8.190 nan 0.000 0.484 95 D N 5.556 126.036 120.400 0.135 0.000 2.736 95 D HA 0.493 5.127 4.640 -0.011 0.000 0.243 95 D C -2.165 174.181 176.300 0.077 0.000 1.304 95 D CA -1.066 52.997 54.000 0.105 0.000 0.934 95 D CB 1.998 42.845 40.800 0.078 0.000 1.382 95 D HN 0.432 nan 8.370 nan 0.000 0.571 96 P HA 0.499 nan 4.420 nan 0.000 0.279 96 P C -2.671 174.732 177.300 0.170 0.000 1.252 96 P CA -1.238 61.911 63.100 0.082 0.000 0.811 96 P CB 0.532 32.268 31.700 0.060 0.000 1.035 97 P HA 0.109 nan 4.420 nan 0.000 0.271 97 P C -0.583 177.004 177.300 0.478 0.000 1.244 97 P CA -0.122 63.208 63.100 0.383 0.000 0.793 97 P CB 0.715 32.727 31.700 0.520 0.000 0.984 98 K N 1.187 121.793 120.400 0.342 0.000 2.244 98 K HA 0.371 4.685 4.320 -0.011 0.000 0.260 98 K C -0.271 176.234 176.600 -0.159 0.000 0.951 98 K CA -0.801 55.560 56.287 0.123 0.000 0.826 98 K CB 0.907 33.457 32.500 0.084 0.000 1.108 98 K HN 0.249 nan 8.250 nan 0.000 0.433 99 M N 6.815 126.018 119.600 -0.661 0.000 2.264 99 M HA 0.032 4.506 4.480 -0.011 0.000 0.340 99 M C 0.363 176.356 176.300 -0.512 0.000 1.420 99 M CA -0.148 54.492 55.300 -1.100 0.000 1.254 99 M CB 0.639 32.255 32.600 -1.641 0.000 1.575 99 M HN 0.701 nan 8.290 nan 0.000 0.452 100 V N 4.599 124.277 119.914 -0.393 0.000 3.354 100 V HA 0.270 4.384 4.120 -0.011 0.000 0.258 100 V C 0.133 176.120 176.094 -0.179 0.000 1.159 100 V CA 0.266 62.444 62.300 -0.204 0.000 1.125 100 V CB 0.135 31.864 31.823 -0.157 0.000 0.774 100 V HN 0.683 nan 8.190 nan 0.000 0.464 101 L N 0.944 122.010 121.223 -0.263 0.000 2.676 101 L HA 0.772 5.106 4.340 -0.011 0.000 0.262 101 L C -0.075 176.713 176.870 -0.136 0.000 0.932 101 L CA -0.018 54.735 54.840 -0.144 0.000 0.932 101 L CB 1.476 43.473 42.059 -0.104 0.000 1.355 101 L HN 0.081 nan 8.230 nan 0.000 0.421 102 A N 3.878 126.644 122.820 -0.089 0.000 3.037 102 A HA 0.634 4.948 4.320 -0.011 0.000 0.272 102 A C 0.015 177.585 177.584 -0.023 0.000 1.723 102 A CA 0.123 52.125 52.037 -0.058 0.000 1.413 102 A CB -0.989 17.983 19.000 -0.046 0.000 1.112 102 A HN 0.659 nan 8.150 nan 0.000 0.606 103 N N -0.732 117.967 118.700 -0.002 0.000 3.179 103 N HA 0.384 5.118 4.740 -0.011 0.000 0.250 103 N C -0.335 175.174 175.510 -0.000 0.000 1.507 103 N CA -0.881 52.137 53.050 -0.054 0.000 0.883 103 N CB 0.349 38.746 38.487 -0.151 0.000 1.435 103 N HN 0.287 nan 8.380 nan 0.000 0.532 104 F N -1.741 117.954 119.950 -0.425 0.000 3.093 104 F HA -0.171 4.350 4.527 -0.010 0.000 0.287 104 F C 0.224 175.818 175.800 -0.343 0.000 0.882 104 F CA 0.989 58.324 58.000 -1.107 0.000 1.063 104 F CB -1.738 36.893 39.000 -0.615 0.000 1.097 104 F HN 0.512 nan 8.300 nan 0.000 0.604 105 A N -1.522 121.381 122.820 0.139 0.000 2.479 105 A HA 0.647 4.960 4.320 -0.011 0.000 0.296 105 A C 0.355 178.162 177.584 0.373 0.000 1.121 105 A CA -0.502 51.725 52.037 0.317 0.000 0.743 105 A CB 0.473 19.627 19.000 0.256 0.000 1.323 105 A HN 0.145 nan 8.150 nan 0.000 0.415 106 Y N 0.736 121.184 120.300 0.246 0.000 2.151 106 Y HA -0.074 4.469 4.550 -0.011 0.000 0.284 106 Y C 1.811 177.784 175.900 0.122 0.000 1.166 106 Y CA 3.012 61.215 58.100 0.171 0.000 1.163 106 Y CB 0.143 38.665 38.460 0.103 0.000 0.974 106 Y HN 0.638 nan 8.280 nan 0.000 0.511 107 A N -1.326 121.642 122.820 0.247 0.000 2.606 107 A HA 0.729 5.043 4.320 -0.011 0.000 0.290 107 A C 0.077 177.720 177.584 0.098 0.000 1.174 107 A CA 0.240 52.359 52.037 0.137 0.000 0.958 107 A CB -0.423 18.682 19.000 0.175 0.000 1.194 107 A HN 0.310 nan 8.150 nan 0.000 0.526 108 A N -0.958 121.933 122.820 0.118 0.000 2.651 108 A HA 0.567 4.881 4.320 -0.011 0.000 0.290 108 A C 0.933 178.589 177.584 0.119 0.000 1.185 108 A CA 0.265 52.351 52.037 0.081 0.000 0.746 108 A CB -0.251 18.788 19.000 0.066 0.000 1.213 108 A HN 1.798 nan 8.150 nan 0.000 0.429 109 G N 0.918 109.760 108.800 0.069 0.000 2.195 109 G HA2 0.155 4.109 3.960 -0.011 0.000 0.246 109 G HA3 0.155 4.109 3.960 -0.011 0.000 0.246 109 G C 1.642 176.526 174.900 -0.027 0.000 0.984 109 G CA 0.894 46.039 45.100 0.074 0.000 0.633 109 G HN 2.684 nan 8.290 nan 0.000 0.525 110 G N -1.193 107.605 108.800 -0.003 0.000 2.221 110 G HA2 -0.242 3.712 3.960 -0.011 0.000 0.265 110 G HA3 -0.242 3.712 3.960 -0.011 0.000 0.265 110 G C 0.318 175.126 174.900 -0.153 0.000 1.041 110 G CA 0.554 45.563 45.100 -0.151 0.000 0.807 110 G HN 1.166 nan 8.290 nan 0.000 0.502 111 W N -0.119 121.135 121.300 -0.077 0.000 2.190 111 W HA 0.687 5.343 4.660 -0.007 0.000 0.330 111 W C 0.891 177.500 176.519 0.150 0.000 1.299 111 W CA -0.266 57.137 57.345 0.098 0.000 1.215 111 W CB 0.613 30.124 29.460 0.085 0.000 1.147 111 W HN 0.027 nan 8.180 nan 0.000 0.563 112 R N 2.434 123.206 120.500 0.452 0.000 2.532 112 R HA 0.238 4.571 4.340 -0.011 0.000 0.297 112 R C 0.445 176.792 176.300 0.080 0.000 0.984 112 R CA -0.729 55.428 56.100 0.094 0.000 0.884 112 R CB 1.473 31.646 30.300 -0.212 0.000 1.182 112 R HN 0.404 nan 8.270 nan 0.000 0.442 113 V N 2.400 122.386 119.914 0.120 0.000 2.392 113 V HA -0.236 3.878 4.120 -0.011 0.000 0.249 113 V C 2.218 178.329 176.094 0.027 0.000 1.059 113 V CA 2.249 64.605 62.300 0.093 0.000 1.051 113 V CB -0.246 31.630 31.823 0.088 0.000 0.658 113 V HN 0.707 nan 8.190 nan 0.000 0.455 114 E N 0.328 120.516 120.200 -0.019 0.000 2.427 114 E HA -0.167 4.176 4.350 -0.011 0.000 0.196 114 E C 1.625 178.177 176.600 -0.079 0.000 1.028 114 E CA 0.987 57.366 56.400 -0.034 0.000 0.864 114 E CB -0.001 29.680 29.700 -0.031 0.000 0.813 114 E HN 0.590 nan 8.360 nan 0.000 0.514 115 K N -0.610 119.638 120.400 -0.253 0.000 2.436 115 K HA 0.198 4.512 4.320 -0.011 0.000 0.198 115 K C 0.064 176.526 176.600 -0.230 0.000 1.174 115 K CA 0.158 56.203 56.287 -0.404 0.000 0.951 115 K CB 0.729 32.551 32.500 -1.130 0.000 1.040 115 K HN 0.174 nan 8.250 nan 0.000 0.536 116 H N -0.578 118.549 119.070 0.096 0.000 2.797 116 H HA 0.473 5.023 4.556 -0.010 0.000 0.372 116 H C -0.944 174.477 175.328 0.156 0.000 1.168 116 H CA -0.978 55.165 56.048 0.159 0.000 1.163 116 H CB 2.388 32.252 29.762 0.169 0.000 1.778 116 H HN -0.150 nan 8.280 nan 0.000 0.551 117 I N 1.640 122.394 120.570 0.307 0.000 2.433 117 I HA 0.426 4.590 4.170 -0.011 0.000 0.292 117 I C -0.521 175.560 176.117 -0.060 0.000 1.001 117 I CA -0.589 60.696 61.300 -0.025 0.000 1.119 117 I CB 1.802 39.587 38.000 -0.358 0.000 1.289 117 I HN 0.367 nan 8.210 nan 0.000 0.438 118 R N 5.238 125.544 120.500 -0.323 0.000 2.476 118 R HA 0.640 4.974 4.340 -0.011 0.000 0.305 118 R C -1.562 174.516 176.300 -0.371 0.000 0.965 118 R CA -0.527 55.259 56.100 -0.523 0.000 0.867 118 R CB 1.813 31.468 30.300 -1.074 0.000 1.176 118 R HN 0.302 nan 8.270 nan 0.000 0.447 119 F N 1.803 121.696 119.950 -0.094 0.000 2.598 119 F HA 0.554 5.074 4.527 -0.012 0.000 0.327 119 F C 0.057 175.892 175.800 0.059 0.000 1.057 119 F CA -1.368 56.641 58.000 0.016 0.000 0.957 119 F CB 1.485 40.540 39.000 0.091 0.000 1.278 119 F HN 0.112 nan 8.300 nan 0.000 0.484 120 M N 2.023 121.799 119.600 0.294 0.000 2.268 120 M HA 0.717 5.191 4.480 -0.011 0.000 0.344 120 M C -0.690 175.688 176.300 0.130 0.000 1.106 120 M CA -0.666 54.745 55.300 0.185 0.000 1.010 120 M CB 1.018 33.699 32.600 0.135 0.000 1.649 120 M HN 0.679 nan 8.290 nan 0.000 0.443 121 A N 2.044 124.937 122.820 0.121 0.000 2.517 121 A HA 0.471 4.785 4.320 -0.011 0.000 0.297 121 A C -1.086 176.543 177.584 0.076 0.000 1.050 121 A CA -0.739 51.351 52.037 0.088 0.000 0.694 121 A CB 1.179 20.248 19.000 0.115 0.000 1.277 121 A HN 0.671 nan 8.150 nan 0.000 0.400 122 D N 2.590 123.019 120.400 0.048 0.000 2.441 122 D HA 0.201 4.835 4.640 -0.011 0.000 0.243 122 D C 0.641 176.961 176.300 0.033 0.000 1.257 122 D CA 0.159 54.178 54.000 0.031 0.000 1.027 122 D CB 0.028 40.838 40.800 0.016 0.000 1.084 122 D HN 0.456 nan 8.370 nan 0.000 0.514 123 L N 2.382 123.625 121.223 0.033 0.000 2.509 123 L HA 0.142 4.476 4.340 -0.011 0.000 0.222 123 L C 1.739 178.591 176.870 -0.030 0.000 1.123 123 L CA 0.308 55.160 54.840 0.021 0.000 0.856 123 L CB 0.239 42.312 42.059 0.023 0.000 0.985 123 L HN 0.174 nan 8.230 nan 0.000 0.456 124 R N -0.528 119.956 120.500 -0.027 0.000 2.535 124 R HA 0.149 4.483 4.340 -0.011 0.000 0.323 124 R C -0.048 176.234 176.300 -0.030 0.000 0.979 124 R CA -0.190 55.885 56.100 -0.042 0.000 1.120 124 R CB 0.564 30.836 30.300 -0.047 0.000 1.306 124 R HN -0.039 nan 8.270 nan 0.000 0.540 125 K N 0.407 120.796 120.400 -0.017 0.000 3.096 125 K HA -0.172 4.141 4.320 -0.011 0.000 0.266 125 K C 0.654 177.243 176.600 -0.019 0.000 1.043 125 K CA 1.083 57.362 56.287 -0.013 0.000 0.758 125 K CB -1.438 31.055 32.500 -0.012 0.000 1.260 125 K HN 0.440 nan 8.250 nan 0.000 0.481 126 T N -4.312 110.228 114.554 -0.024 0.000 3.065 126 T HA 0.249 4.593 4.350 -0.011 0.000 0.252 126 T C 1.545 176.228 174.700 -0.028 0.000 1.099 126 T CA 0.903 62.984 62.100 -0.031 0.000 1.063 126 T CB 0.693 69.534 68.868 -0.046 0.000 0.948 126 T HN 0.708 nan 8.240 nan 0.000 0.506 127 G N 1.573 110.361 108.800 -0.020 0.000 2.234 127 G HA2 -0.214 3.739 3.960 -0.011 0.000 0.235 127 G HA3 -0.214 3.739 3.960 -0.011 0.000 0.235 127 G C 0.167 175.057 174.900 -0.016 0.000 0.997 127 G CA -0.202 44.889 45.100 -0.016 0.000 0.623 127 G HN 0.695 nan 8.290 nan 0.000 0.514 128 R N 0.606 121.092 120.500 -0.024 0.000 2.589 128 R HA 0.707 5.040 4.340 -0.011 0.000 0.293 128 R C 0.216 176.517 176.300 0.000 0.000 0.963 128 R CA -0.077 56.009 56.100 -0.023 0.000 0.905 128 R CB 1.775 32.034 30.300 -0.068 0.000 1.144 128 R HN 0.491 nan 8.270 nan 0.000 0.459 129 A N 2.915 125.757 122.820 0.037 0.000 2.409 129 A HA 0.139 4.453 4.320 -0.011 0.000 0.267 129 A C -0.358 177.308 177.584 0.138 0.000 1.127 129 A CA -0.355 51.727 52.037 0.076 0.000 0.795 129 A CB 0.144 19.194 19.000 0.083 0.000 1.061 129 A HN 0.603 nan 8.150 nan 0.000 0.502 130 D N 1.384 121.858 120.400 0.124 0.000 2.312 130 D HA 0.367 5.001 4.640 -0.011 0.000 0.248 130 D C 0.111 176.513 176.300 0.169 0.000 1.086 130 D CA 0.175 54.279 54.000 0.173 0.000 0.948 130 D CB 1.106 41.965 40.800 0.099 0.000 1.162 130 D HN 0.450 nan 8.370 nan 0.000 0.446 131 I N 0.860 121.511 120.570 0.136 0.000 2.441 131 I HA 0.139 4.303 4.170 -0.011 0.000 0.287 131 I C -0.156 175.876 176.117 -0.142 0.000 1.049 131 I CA -0.369 60.864 61.300 -0.111 0.000 1.381 131 I CB 0.971 38.687 38.000 -0.474 0.000 1.409 131 I HN -0.146 nan 8.210 nan 0.000 0.523 132 V N 4.934 124.780 119.914 -0.113 0.000 2.577 132 V HA 0.752 4.865 4.120 -0.011 0.000 0.303 132 V C 0.166 176.223 176.094 -0.062 0.000 1.042 132 V CA -0.539 61.757 62.300 -0.006 0.000 0.872 132 V CB 1.740 33.648 31.823 0.140 0.000 0.998 132 V HN 0.908 nan 8.190 nan 0.000 0.423 133 G N 2.758 111.626 108.800 0.113 0.000 2.707 133 G HA2 0.669 4.623 3.960 -0.011 0.000 0.299 133 G HA3 0.669 4.623 3.960 -0.011 0.000 0.299 133 G C -1.267 173.912 174.900 0.464 0.000 1.442 133 G CA -0.469 44.825 45.100 0.323 0.000 1.009 133 G HN 0.441 nan 8.290 nan 0.000 0.515 134 F N 2.739 122.901 119.950 0.353 0.000 2.405 134 F HA 0.475 4.995 4.527 -0.011 0.000 0.358 134 F C 1.263 177.226 175.800 0.271 0.000 1.151 134 F CA 0.034 58.183 58.000 0.248 0.000 1.161 134 F CB 1.515 40.551 39.000 0.060 0.000 1.245 134 F HN 0.578 nan 8.300 nan 0.000 0.545 135 G N 1.932 110.872 108.800 0.233 0.000 2.849 135 G HA2 0.091 4.045 3.960 -0.011 0.000 0.174 135 G HA3 0.091 4.045 3.960 -0.011 0.000 0.174 135 G C 0.441 175.262 174.900 -0.132 0.000 1.370 135 G CA -0.277 44.512 45.100 -0.518 0.000 1.040 135 G HN 0.371 nan 8.290 nan 0.000 0.582 136 D N -0.140 120.108 120.400 -0.254 0.000 2.107 136 D HA -0.033 4.600 4.640 -0.011 0.000 0.204 136 D C 2.535 178.917 176.300 0.136 0.000 0.978 136 D CA 1.481 55.521 54.000 0.066 0.000 0.852 136 D CB -0.680 40.102 40.800 -0.031 0.000 1.008 136 D HN 0.395 nan 8.370 nan 0.000 0.458 137 G N -0.506 108.370 108.800 0.127 0.000 2.598 137 G HA2 0.302 4.256 3.960 -0.011 0.000 0.215 137 G HA3 0.302 4.256 3.960 -0.011 0.000 0.215 137 G C 0.811 175.714 174.900 0.005 0.000 1.131 137 G CA 0.958 46.114 45.100 0.093 0.000 0.785 137 G HN 0.635 nan 8.290 nan 0.000 0.539 138 G N -0.730 108.076 108.800 0.010 0.000 2.288 138 G HA2 0.077 4.031 3.960 -0.011 0.000 0.227 138 G HA3 0.077 4.031 3.960 -0.011 0.000 0.227 138 G C -1.117 173.719 174.900 -0.107 0.000 1.339 138 G CA -0.690 44.380 45.100 -0.050 0.000 1.057 138 G HN 0.291 nan 8.290 nan 0.000 0.470 139 I N 1.387 121.836 120.570 -0.202 0.000 2.325 139 I HA 0.443 4.606 4.170 -0.011 0.000 0.291 139 I C -0.703 175.296 176.117 -0.197 0.000 1.019 139 I CA -0.443 60.714 61.300 -0.238 0.000 1.302 139 I CB 0.802 38.575 38.000 -0.379 0.000 1.401 139 I HN 0.362 nan 8.210 nan 0.000 0.485 140 Y N 6.506 126.901 120.300 0.158 0.000 2.387 140 Y HA 0.603 5.146 4.550 -0.012 0.000 0.336 140 Y C 0.011 176.100 175.900 0.314 0.000 1.067 140 Y CA -0.655 57.602 58.100 0.263 0.000 1.114 140 Y CB 1.893 40.566 38.460 0.354 0.000 1.208 140 Y HN 0.421 nan 8.280 nan 0.000 0.458 141 I N 1.871 122.696 120.570 0.426 0.000 2.545 141 I HA 0.517 4.681 4.170 -0.011 0.000 0.292 141 I C -1.026 175.302 176.117 0.352 0.000 1.040 141 I CA -0.414 61.071 61.300 0.308 0.000 1.068 141 I CB 1.538 39.635 38.000 0.161 0.000 1.251 141 I HN 0.564 nan 8.210 nan 0.000 0.424 142 S N 7.119 122.996 115.700 0.295 0.000 2.530 142 S HA 0.536 5.000 4.470 -0.011 0.000 0.322 142 S C -0.427 174.328 174.600 0.257 0.000 1.085 142 S CA -0.732 57.649 58.200 0.302 0.000 1.096 142 S CB 0.788 64.214 63.200 0.376 0.000 0.988 142 S HN 0.699 nan 8.310 nan 0.000 0.466 143 R N 3.354 123.950 120.500 0.159 0.000 2.442 143 R HA 0.191 4.525 4.340 -0.011 0.000 0.291 143 R C 0.043 176.287 176.300 -0.093 0.000 1.069 143 R CA -0.314 55.812 56.100 0.044 0.000 1.022 143 R CB 0.297 30.598 30.300 0.002 0.000 0.976 143 R HN 0.559 nan 8.270 nan 0.000 0.443 144 N N 2.776 121.319 118.700 -0.262 0.000 2.521 144 N HA 0.018 4.752 4.740 -0.011 0.000 0.236 144 N C -0.465 174.769 175.510 -0.460 0.000 1.067 144 N CA -0.024 52.563 53.050 -0.771 0.000 0.939 144 N CB 0.483 38.626 38.487 -0.573 0.000 1.201 144 N HN 0.450 nan 8.380 nan 0.000 0.511 145 N N 2.206 120.659 118.700 -0.412 0.000 2.383 145 N HA 0.133 4.866 4.740 -0.011 0.000 0.192 145 N C 0.550 175.939 175.510 -0.202 0.000 1.141 145 N CA 0.492 53.407 53.050 -0.224 0.000 0.851 145 N CB 0.113 38.514 38.487 -0.145 0.000 0.976 145 N HN 0.768 nan 8.380 nan 0.000 0.465 146 G N -0.836 107.799 108.800 -0.275 0.000 2.662 146 G HA2 0.152 4.106 3.960 -0.011 0.000 0.686 146 G HA3 0.152 4.106 3.960 -0.011 0.000 0.686 146 G C 0.484 175.305 174.900 -0.133 0.000 1.271 146 G CA -0.147 44.844 45.100 -0.180 0.000 0.816 146 G HN 0.521 nan 8.290 nan 0.000 0.608 147 G N -0.954 107.799 108.800 -0.079 0.000 2.203 147 G HA2 0.349 4.302 3.960 -0.011 0.000 0.263 147 G HA3 0.349 4.302 3.960 -0.011 0.000 0.263 147 G C 1.995 176.888 174.900 -0.012 0.000 1.012 147 G CA 1.197 46.275 45.100 -0.037 0.000 0.749 147 G HN 3.163 nan 8.290 nan 0.000 0.512 148 G N -2.296 106.501 108.800 -0.006 0.000 2.175 148 G HA2 -0.175 3.778 3.960 -0.011 0.000 0.244 148 G HA3 -0.175 3.778 3.960 -0.011 0.000 0.244 148 G C 0.161 175.134 174.900 0.123 0.000 0.982 148 G CA 0.722 45.881 45.100 0.098 0.000 0.641 148 G HN 1.172 nan 8.290 nan 0.000 0.527 149 Q N 0.033 119.805 119.800 -0.048 0.000 2.360 149 Q HA 0.630 4.964 4.340 -0.011 0.000 0.254 149 Q C -0.635 175.260 176.000 -0.174 0.000 0.975 149 Q CA -0.159 55.623 55.803 -0.036 0.000 0.912 149 Q CB 0.589 29.289 28.738 -0.063 0.000 1.212 149 Q HN 0.351 nan 8.270 nan 0.000 0.452 150 F N 0.877 120.812 119.950 -0.024 0.000 2.444 150 F HA 0.520 5.044 4.527 -0.005 0.000 0.342 150 F C 0.671 176.475 175.800 0.007 0.000 1.121 150 F CA -1.002 56.991 58.000 -0.012 0.000 0.997 150 F CB 1.427 40.414 39.000 -0.022 0.000 1.130 150 F HN 0.485 nan 8.300 nan 0.000 0.454 151 A N 5.189 128.090 122.820 0.136 0.000 2.445 151 A HA 0.445 4.758 4.320 -0.011 0.000 0.242 151 A C -2.385 175.290 177.584 0.151 0.000 1.075 151 A CA -1.360 50.741 52.037 0.107 0.000 0.777 151 A CB -0.337 18.702 19.000 0.065 0.000 1.013 151 A HN 0.467 nan 8.150 nan 0.000 0.493 152 P HA 0.117 nan 4.420 nan 0.000 0.266 152 P C -0.024 177.366 177.300 0.150 0.000 1.186 152 P CA 0.754 63.922 63.100 0.112 0.000 0.767 152 P CB 0.391 32.133 31.700 0.071 0.000 0.820 153 A N 3.341 126.258 122.820 0.161 0.000 2.498 153 A HA 0.138 4.451 4.320 -0.011 0.000 0.239 153 A C 0.052 177.776 177.584 0.234 0.000 1.068 153 A CA 0.409 52.586 52.037 0.232 0.000 0.766 153 A CB -0.240 18.810 19.000 0.084 0.000 1.003 153 A HN 0.543 nan 8.150 nan 0.000 0.497 154 Q N 0.286 120.255 119.800 0.282 0.000 2.397 154 Q HA 0.431 4.764 4.340 -0.011 0.000 0.275 154 Q C -1.256 174.852 176.000 0.180 0.000 1.090 154 Q CA -1.067 54.864 55.803 0.213 0.000 0.809 154 Q CB 2.376 31.186 28.738 0.119 0.000 1.362 154 Q HN 0.659 nan 8.270 nan 0.000 0.431 155 L N 2.222 123.454 121.223 0.015 0.000 2.536 155 L HA 0.134 4.468 4.340 -0.011 0.000 0.282 155 L C 0.891 177.694 176.870 -0.111 0.000 1.147 155 L CA 0.604 55.277 54.840 -0.279 0.000 0.936 155 L CB 0.038 41.913 42.059 -0.307 0.000 1.279 155 L HN 0.919 nan 8.230 nan 0.000 0.461 156 A N 4.925 127.712 122.820 -0.056 0.000 1.978 156 A HA 0.044 4.357 4.320 -0.011 0.000 0.220 156 A C 0.588 178.222 177.584 0.083 0.000 1.170 156 A CA 1.496 53.558 52.037 0.041 0.000 0.636 156 A CB -0.267 18.823 19.000 0.151 0.000 0.810 156 A HN 0.658 nan 8.150 nan 0.000 0.448 157 L N -1.106 120.128 121.223 0.018 0.000 2.643 157 L HA 0.309 4.643 4.340 -0.011 0.000 0.257 157 L C -1.076 175.771 176.870 -0.039 0.000 0.922 157 L CA -0.533 54.334 54.840 0.045 0.000 0.909 157 L CB 1.299 43.459 42.059 0.167 0.000 1.424 157 L HN 0.241 nan 8.230 nan 0.000 0.422 158 N N 2.430 121.108 118.700 -0.036 0.000 3.111 158 N HA 0.172 4.906 4.740 -0.011 0.000 0.302 158 N C -0.587 174.896 175.510 -0.044 0.000 1.317 158 N CA 0.019 53.038 53.050 -0.052 0.000 1.151 158 N CB -0.560 37.905 38.487 -0.037 0.000 1.456 158 N HN 0.620 nan 8.380 nan 0.000 0.547 159 N N -0.144 118.532 118.700 -0.039 0.000 2.927 159 N HA 0.348 5.081 4.740 -0.011 0.000 0.248 159 N C -0.770 174.678 175.510 -0.104 0.000 1.443 159 N CA -0.652 52.311 53.050 -0.145 0.000 0.870 159 N CB 0.409 38.702 38.487 -0.324 0.000 1.444 159 N HN 0.023 nan 8.380 nan 0.000 0.519 160 F N -2.181 117.551 119.950 -0.363 0.000 2.953 160 F HA -0.128 4.394 4.527 -0.010 0.000 0.292 160 F C 0.842 176.411 175.800 -0.386 0.000 0.747 160 F CA 1.040 58.414 58.000 -1.043 0.000 1.222 160 F CB -1.697 36.947 39.000 -0.593 0.000 1.457 160 F HN 0.430 nan 8.300 nan 0.000 0.383 161 G N -1.800 107.054 108.800 0.089 0.000 2.471 161 G HA2 0.394 4.347 3.960 -0.011 0.000 0.332 161 G HA3 0.394 4.347 3.960 -0.011 0.000 0.332 161 G C 0.096 175.222 174.900 0.377 0.000 1.176 161 G CA -0.506 44.748 45.100 0.256 0.000 0.949 161 G HN 0.107 nan 8.290 nan 0.000 0.488 162 Y N 1.030 121.484 120.300 0.257 0.000 2.256 162 Y HA -0.143 4.400 4.550 -0.011 0.000 0.288 162 Y C 2.794 178.794 175.900 0.166 0.000 1.155 162 Y CA 2.440 60.674 58.100 0.224 0.000 1.203 162 Y CB 0.115 38.679 38.460 0.173 0.000 0.980 162 Y HN 0.462 nan 8.280 nan 0.000 0.530 163 A N -0.598 122.380 122.820 0.264 0.000 2.015 163 A HA -0.182 4.131 4.320 -0.011 0.000 0.219 163 A C 1.769 179.400 177.584 0.080 0.000 1.163 163 A CA 1.554 53.683 52.037 0.153 0.000 0.646 163 A CB -0.409 18.665 19.000 0.123 0.000 0.806 163 A HN 0.554 nan 8.150 nan 0.000 0.448 164 Q N -1.392 118.483 119.800 0.124 0.000 2.280 164 Q HA 0.377 4.711 4.340 -0.011 0.000 0.202 164 Q C 0.964 176.959 176.000 -0.008 0.000 0.903 164 Q CA 0.676 56.530 55.803 0.086 0.000 0.948 164 Q CB 0.361 29.187 28.738 0.146 0.000 1.058 164 Q HN 0.823 nan 8.270 nan 0.000 0.493 165 G N -0.988 107.781 108.800 -0.052 0.000 2.157 165 G HA2 -0.222 3.731 3.960 -0.011 0.000 0.239 165 G HA3 -0.222 3.731 3.960 -0.011 0.000 0.239 165 G C -0.615 174.175 174.900 -0.182 0.000 0.982 165 G CA -0.636 44.352 45.100 -0.187 0.000 0.650 165 G HN 0.275 nan 8.290 nan 0.000 0.527 166 W N 1.336 122.592 121.300 -0.073 0.000 2.266 166 W HA 0.753 5.408 4.660 -0.009 0.000 0.317 166 W C 0.746 177.343 176.519 0.130 0.000 1.310 166 W CA -0.312 57.112 57.345 0.131 0.000 1.207 166 W CB 0.653 30.188 29.460 0.125 0.000 1.199 166 W HN -0.037 nan 8.180 nan 0.000 0.544 167 R N 3.828 124.614 120.500 0.476 0.000 2.574 167 R HA 0.267 4.600 4.340 -0.011 0.000 0.288 167 R C 0.532 176.886 176.300 0.090 0.000 1.004 167 R CA -0.869 55.298 56.100 0.112 0.000 0.895 167 R CB 1.343 31.569 30.300 -0.124 0.000 1.191 167 R HN 0.612 nan 8.270 nan 0.000 0.444 168 L N 1.165 122.456 121.223 0.113 0.000 2.265 168 L HA -0.175 4.159 4.340 -0.011 0.000 0.215 168 L C 1.403 178.286 176.870 0.021 0.000 1.117 168 L CA 1.409 56.296 54.840 0.079 0.000 0.782 168 L CB -0.137 41.965 42.059 0.073 0.000 0.914 168 L HN 0.604 nan 8.230 nan 0.000 0.441 169 D N -0.857 119.528 120.400 -0.024 0.000 2.339 169 D HA -0.066 4.568 4.640 -0.011 0.000 0.217 169 D C 1.686 177.919 176.300 -0.110 0.000 1.050 169 D CA 0.239 54.212 54.000 -0.045 0.000 0.856 169 D CB 0.220 41.002 40.800 -0.030 0.000 0.922 169 D HN 0.299 nan 8.370 nan 0.000 0.518 170 R N -1.139 119.209 120.500 -0.255 0.000 2.492 170 R HA 0.241 4.575 4.340 -0.011 0.000 0.219 170 R C 0.154 176.281 176.300 -0.288 0.000 0.886 170 R CA -0.028 55.821 56.100 -0.419 0.000 1.003 170 R CB 0.513 30.285 30.300 -0.880 0.000 1.345 170 R HN 0.243 nan 8.270 nan 0.000 0.631 171 H N -0.377 118.776 119.070 0.138 0.000 2.855 171 H HA 0.571 5.120 4.556 -0.011 0.000 0.363 171 H C -1.046 174.457 175.328 0.292 0.000 1.185 171 H CA -0.947 55.248 56.048 0.246 0.000 1.174 171 H CB 2.301 32.224 29.762 0.270 0.000 1.857 171 H HN -0.189 nan 8.280 nan 0.000 0.565 172 L N 1.093 122.652 121.223 0.559 0.000 2.401 172 L HA 0.619 4.952 4.340 -0.011 0.000 0.266 172 L C -0.687 176.417 176.870 0.390 0.000 0.991 172 L CA -0.668 54.369 54.840 0.329 0.000 0.818 172 L CB 2.296 44.494 42.059 0.232 0.000 1.321 172 L HN 0.444 nan 8.230 nan 0.000 0.413 173 R N 1.985 122.454 120.500 -0.052 0.000 2.574 173 R HA 0.727 5.060 4.340 -0.011 0.000 0.288 173 R C -1.685 174.438 176.300 -0.295 0.000 1.004 173 R CA -0.472 55.513 56.100 -0.191 0.000 0.895 173 R CB 2.217 32.071 30.300 -0.744 0.000 1.191 173 R HN 0.319 nan 8.270 nan 0.000 0.444 174 F N 1.945 121.911 119.950 0.026 0.000 2.603 174 F HA 0.546 5.066 4.527 -0.011 0.000 0.317 174 F C -0.452 175.400 175.800 0.087 0.000 1.066 174 F CA -1.029 57.026 58.000 0.093 0.000 0.941 174 F CB 1.726 40.787 39.000 0.101 0.000 1.291 174 F HN 0.054 nan 8.300 nan 0.000 0.472 175 L N 2.303 123.674 121.223 0.248 0.000 2.341 175 L HA 0.922 5.256 4.340 -0.011 0.000 0.278 175 L C -0.654 176.296 176.870 0.133 0.000 1.005 175 L CA -0.698 54.245 54.840 0.172 0.000 0.818 175 L CB 1.726 43.883 42.059 0.164 0.000 1.259 175 L HN 0.774 nan 8.230 nan 0.000 0.418 176 A N 1.620 124.512 122.820 0.118 0.000 2.582 176 A HA 0.410 4.724 4.320 -0.011 0.000 0.297 176 A C -1.703 175.937 177.584 0.093 0.000 1.059 176 A CA -0.647 51.446 52.037 0.093 0.000 0.705 176 A CB 1.593 20.640 19.000 0.078 0.000 1.279 176 A HN 0.622 nan 8.150 nan 0.000 0.404 177 D N 1.886 122.332 120.400 0.077 0.000 2.338 177 D HA 0.297 4.930 4.640 -0.011 0.000 0.255 177 D C 1.130 177.472 176.300 0.070 0.000 1.237 177 D CA 0.661 54.704 54.000 0.072 0.000 0.883 177 D CB 1.135 41.966 40.800 0.052 0.000 1.087 177 D HN 0.861 nan 8.370 nan 0.000 0.485 178 V N 1.622 121.589 119.914 0.089 0.000 3.660 178 V HA 0.111 4.225 4.120 -0.011 0.000 0.276 178 V C 1.491 177.604 176.094 0.031 0.000 1.317 178 V CA 1.043 63.399 62.300 0.094 0.000 1.097 178 V CB -0.192 31.753 31.823 0.203 0.000 0.863 178 V HN 0.622 nan 8.190 nan 0.000 0.438 179 T N -3.745 110.829 114.554 0.034 0.000 3.038 179 T HA 0.476 4.819 4.350 -0.011 0.000 0.244 179 T C 1.742 176.442 174.700 -0.000 0.000 1.016 179 T CA 1.342 63.449 62.100 0.012 0.000 1.098 179 T CB 0.620 69.506 68.868 0.031 0.000 0.954 179 T HN 1.511 nan 8.240 nan 0.000 0.469 180 G N 2.329 111.135 108.800 0.010 0.000 2.184 180 G HA2 -0.208 3.746 3.960 -0.011 0.000 0.206 180 G HA3 -0.208 3.746 3.960 -0.011 0.000 0.206 180 G C 0.457 175.362 174.900 0.008 0.000 0.995 180 G CA 0.517 45.620 45.100 0.004 0.000 0.651 180 G HN 0.724 nan 8.290 nan 0.000 0.511 181 D N 0.723 121.131 120.400 0.014 0.000 2.352 181 D HA 0.354 4.988 4.640 -0.011 0.000 0.232 181 D C 1.886 178.193 176.300 0.012 0.000 1.055 181 D CA 0.800 54.806 54.000 0.011 0.000 0.891 181 D CB -0.680 40.127 40.800 0.011 0.000 0.897 181 D HN 1.617 nan 8.370 nan 0.000 0.529 182 G N -0.159 108.651 108.800 0.016 0.000 2.184 182 G HA2 -0.280 3.674 3.960 -0.011 0.000 0.264 182 G HA3 -0.280 3.674 3.960 -0.011 0.000 0.264 182 G C 0.084 174.998 174.900 0.023 0.000 0.975 182 G CA 0.427 45.537 45.100 0.017 0.000 0.642 182 G HN 0.437 nan 8.290 nan 0.000 0.536 183 L N 0.691 121.931 121.223 0.030 0.000 2.325 183 L HA 0.592 4.926 4.340 -0.011 0.000 0.279 183 L C 0.825 177.742 176.870 0.079 0.000 1.054 183 L CA -1.007 53.857 54.840 0.039 0.000 0.804 183 L CB 1.409 43.480 42.059 0.022 0.000 1.200 183 L HN 0.004 nan 8.230 nan 0.000 0.436 184 L N 3.263 124.550 121.223 0.106 0.000 2.281 184 L HA 0.257 4.591 4.340 -0.011 0.000 0.285 184 L C -0.267 176.771 176.870 0.280 0.000 1.074 184 L CA -0.414 54.520 54.840 0.156 0.000 0.817 184 L CB 0.538 42.687 42.059 0.149 0.000 1.168 184 L HN 0.545 nan 8.230 nan 0.000 0.434 185 D N 2.295 122.835 120.400 0.233 0.000 2.332 185 D HA 0.336 4.969 4.640 -0.011 0.000 0.252 185 D C -0.190 176.133 176.300 0.038 0.000 1.050 185 D CA -0.434 53.715 54.000 0.247 0.000 0.970 185 D CB 2.304 43.204 40.800 0.168 0.000 1.141 185 D HN 0.047 nan 8.370 nan 0.000 0.485 186 V N 1.062 120.816 119.914 -0.268 0.000 2.530 186 V HA 0.207 4.321 4.120 -0.011 0.000 0.282 186 V C 0.251 176.207 176.094 -0.231 0.000 1.048 186 V CA -0.481 61.566 62.300 -0.422 0.000 0.997 186 V CB 1.446 32.659 31.823 -1.016 0.000 0.987 186 V HN 0.230 nan 8.190 nan 0.000 0.477 187 V N 3.817 123.674 119.914 -0.095 0.000 2.409 187 V HA 0.791 4.905 4.120 -0.011 0.000 0.291 187 V C 0.493 176.643 176.094 0.093 0.000 1.020 187 V CA -0.314 61.963 62.300 -0.038 0.000 0.848 187 V CB 1.596 33.380 31.823 -0.064 0.000 0.990 187 V HN 0.985 nan 8.190 nan 0.000 0.430 188 G N 3.117 112.020 108.800 0.172 0.000 2.590 188 G HA2 0.668 4.622 3.960 -0.011 0.000 0.310 188 G HA3 0.668 4.622 3.960 -0.011 0.000 0.310 188 G C -1.109 174.147 174.900 0.593 0.000 1.347 188 G CA -0.484 44.913 45.100 0.493 0.000 0.963 188 G HN 0.487 nan 8.290 nan 0.000 0.494 189 F N 2.825 123.123 119.950 0.579 0.000 2.377 189 F HA 0.423 4.944 4.527 -0.011 0.000 0.360 189 F C 1.346 177.384 175.800 0.397 0.000 1.147 189 F CA -0.329 57.909 58.000 0.397 0.000 1.170 189 F CB 1.311 40.483 39.000 0.286 0.000 1.339 189 F HN 0.575 nan 8.300 nan 0.000 0.552 190 G N 1.569 110.551 108.800 0.304 0.000 2.531 190 G HA2 0.069 4.023 3.960 -0.011 0.000 0.253 190 G HA3 0.069 4.023 3.960 -0.011 0.000 0.253 190 G C 0.779 175.535 174.900 -0.239 0.000 1.439 190 G CA -0.162 44.683 45.100 -0.425 0.000 1.056 190 G HN 0.490 nan 8.290 nan 0.000 0.555 191 E N -0.441 119.494 120.200 -0.441 0.000 2.031 191 E HA -0.091 4.253 4.350 -0.011 0.000 0.193 191 E C 1.727 178.332 176.600 0.009 0.000 0.994 191 E CA 1.875 58.232 56.400 -0.073 0.000 0.800 191 E CB 0.075 29.704 29.700 -0.119 0.000 0.752 191 E HN 0.417 nan 8.360 nan 0.000 0.447 192 N N -1.029 117.652 118.700 -0.033 0.000 2.168 192 N HA 0.094 4.827 4.740 -0.011 0.000 0.216 192 N C -0.673 174.783 175.510 -0.089 0.000 1.259 192 N CA 0.080 53.113 53.050 -0.029 0.000 0.902 192 N CB 0.943 39.412 38.487 -0.030 0.000 1.079 192 N HN 0.103 nan 8.380 nan 0.000 0.507 193 Q N 0.713 120.405 119.800 -0.179 0.000 2.315 193 Q HA 0.359 4.693 4.340 -0.011 0.000 0.273 193 Q C -0.754 175.002 176.000 -0.406 0.000 1.053 193 Q CA -0.598 54.977 55.803 -0.381 0.000 0.817 193 Q CB 3.135 31.433 28.738 -0.733 0.000 1.326 193 Q HN -0.197 nan 8.270 nan 0.000 0.423 194 V N 2.887 122.588 119.914 -0.355 0.000 2.479 194 V HA 0.114 4.227 4.120 -0.011 0.000 0.281 194 V C -0.638 175.214 176.094 -0.402 0.000 1.031 194 V CA 0.308 62.360 62.300 -0.413 0.000 1.038 194 V CB -0.646 30.786 31.823 -0.652 0.000 0.981 194 V HN 0.544 nan 8.190 nan 0.000 0.478 195 Y N 4.389 124.683 120.300 -0.010 0.000 2.528 195 Y HA 0.652 5.196 4.550 -0.011 0.000 0.335 195 Y C 0.209 176.159 175.900 0.083 0.000 1.093 195 Y CA -1.109 57.054 58.100 0.104 0.000 1.134 195 Y CB 1.528 40.161 38.460 0.288 0.000 1.253 195 Y HN 0.318 nan 8.280 nan 0.000 0.478 196 I N 1.677 122.420 120.570 0.289 0.000 2.569 196 I HA 0.588 4.752 4.170 -0.011 0.000 0.296 196 I C -0.618 175.649 176.117 0.250 0.000 1.028 196 I CA -1.001 60.411 61.300 0.186 0.000 1.082 196 I CB 1.562 39.654 38.000 0.154 0.000 1.264 196 I HN 0.694 nan 8.210 nan 0.000 0.429 197 A N 6.361 129.258 122.820 0.128 0.000 2.311 197 A HA 0.608 4.922 4.320 -0.011 0.000 0.306 197 A C -0.104 177.600 177.584 0.200 0.000 1.189 197 A CA -0.713 51.421 52.037 0.163 0.000 0.791 197 A CB 0.891 19.962 19.000 0.118 0.000 1.172 197 A HN 0.778 nan 8.150 nan 0.000 0.481 198 R N 2.734 123.383 120.500 0.247 0.000 2.490 198 R HA 0.145 4.479 4.340 -0.011 0.000 0.280 198 R C -0.238 176.262 176.300 0.334 0.000 1.077 198 R CA -0.450 55.800 56.100 0.250 0.000 1.065 198 R CB 0.485 30.878 30.300 0.156 0.000 1.003 198 R HN 0.723 nan 8.270 nan 0.000 0.470 199 N N 1.816 120.683 118.700 0.277 0.000 2.475 199 N HA -0.013 4.720 4.740 -0.011 0.000 0.267 199 N C -0.254 175.214 175.510 -0.069 0.000 1.169 199 N CA 0.287 53.336 53.050 -0.001 0.000 0.947 199 N CB 1.346 39.837 38.487 0.007 0.000 1.061 199 N HN 0.604 nan 8.380 nan 0.000 0.466 200 S N 2.085 117.684 115.700 -0.169 0.000 2.470 200 S HA 0.110 4.573 4.470 -0.011 0.000 0.225 200 S C 1.294 175.830 174.600 -0.107 0.000 1.006 200 S CA 0.557 58.696 58.200 -0.102 0.000 0.934 200 S CB -0.047 63.096 63.200 -0.096 0.000 0.778 200 S HN 0.886 nan 8.310 nan 0.000 0.517 201 G N 2.471 111.177 108.800 -0.158 0.000 2.176 201 G HA2 -0.264 3.690 3.960 -0.011 0.000 0.253 201 G HA3 -0.264 3.690 3.960 -0.011 0.000 0.253 201 G C 0.419 175.253 174.900 -0.110 0.000 0.979 201 G CA 0.357 45.387 45.100 -0.115 0.000 0.641 201 G HN 0.640 nan 8.290 nan 0.000 0.530 202 N N -0.014 118.606 118.700 -0.134 0.000 2.177 202 N HA 0.421 5.155 4.740 -0.011 0.000 0.218 202 N C 1.366 176.813 175.510 -0.106 0.000 1.182 202 N CA 0.678 53.669 53.050 -0.098 0.000 0.882 202 N CB 0.189 38.632 38.487 -0.074 0.000 1.052 202 N HN 1.598 nan 8.380 nan 0.000 0.519 203 G N -0.047 108.654 108.800 -0.165 0.000 2.130 203 G HA2 -0.220 3.733 3.960 -0.011 0.000 0.216 203 G HA3 -0.220 3.733 3.960 -0.011 0.000 0.216 203 G C -0.118 174.675 174.900 -0.178 0.000 0.999 203 G CA 0.438 45.450 45.100 -0.147 0.000 0.686 203 G HN 0.923 nan 8.290 nan 0.000 0.515 204 T N -2.159 112.224 114.554 -0.284 0.000 2.896 204 T HA 0.800 5.144 4.350 -0.011 0.000 0.297 204 T C -0.477 173.950 174.700 -0.454 0.000 1.108 204 T CA -0.960 60.999 62.100 -0.236 0.000 1.004 204 T CB 2.333 71.149 68.868 -0.087 0.000 1.159 204 T HN 0.489 nan 8.240 nan 0.000 0.499 205 F N 0.688 120.636 119.950 -0.004 0.000 2.541 205 F HA 0.586 5.106 4.527 -0.010 0.000 0.331 205 F C 0.900 176.718 175.800 0.030 0.000 1.057 205 F CA -1.108 56.901 58.000 0.014 0.000 0.975 205 F CB 1.481 40.488 39.000 0.012 0.000 1.246 205 F HN 0.416 nan 8.300 nan 0.000 0.484 206 Q N 1.123 121.069 119.800 0.244 0.000 2.317 206 Q HA 0.317 4.651 4.340 -0.011 0.000 0.229 206 Q C -2.368 173.741 176.000 0.182 0.000 0.984 206 Q CA -1.836 54.064 55.803 0.161 0.000 0.911 206 Q CB 0.511 29.326 28.738 0.130 0.000 1.217 206 Q HN 0.190 nan 8.270 nan 0.000 0.501 207 P HA -0.052 nan 4.420 nan 0.000 0.265 207 P C -0.971 176.415 177.300 0.143 0.000 1.187 207 P CA 0.304 63.471 63.100 0.110 0.000 0.766 207 P CB 0.324 32.067 31.700 0.072 0.000 0.820 208 A N 3.887 126.783 122.820 0.126 0.000 2.511 208 A HA 0.122 4.436 4.320 -0.011 0.000 0.242 208 A C 0.011 177.728 177.584 0.221 0.000 1.069 208 A CA 0.229 52.379 52.037 0.188 0.000 0.763 208 A CB -0.330 18.614 19.000 -0.094 0.000 1.001 208 A HN 0.562 nan 8.150 nan 0.000 0.498 209 Q N 1.239 121.222 119.800 0.305 0.000 2.330 209 Q HA 0.586 4.919 4.340 -0.011 0.000 0.269 209 Q C -0.403 175.763 176.000 0.277 0.000 1.022 209 Q CA -0.671 55.288 55.803 0.261 0.000 0.796 209 Q CB 2.030 30.871 28.738 0.171 0.000 1.271 209 Q HN 0.877 nan 8.270 nan 0.000 0.450 210 A N 1.841 124.766 122.820 0.176 0.000 2.450 210 A HA 0.346 4.659 4.320 -0.011 0.000 0.255 210 A C 0.847 178.376 177.584 -0.093 0.000 1.096 210 A CA -0.184 51.754 52.037 -0.165 0.000 0.778 210 A CB 0.160 18.994 19.000 -0.277 0.000 1.031 210 A HN 0.785 nan 8.150 nan 0.000 0.494 211 V N 0.738 120.557 119.914 -0.157 0.000 3.473 211 V HA 0.374 4.488 4.120 -0.011 0.000 0.253 211 V C 0.132 176.174 176.094 -0.086 0.000 1.340 211 V CA 0.241 62.504 62.300 -0.061 0.000 1.103 211 V CB -0.441 31.379 31.823 -0.006 0.000 0.881 211 V HN 0.537 nan 8.190 nan 0.000 0.451 212 V N 1.475 121.279 119.914 -0.183 0.000 2.733 212 V HA 0.448 4.562 4.120 -0.011 0.000 0.306 212 V C -0.714 175.291 176.094 -0.149 0.000 1.084 212 V CA -0.485 61.741 62.300 -0.124 0.000 0.905 212 V CB 1.770 33.538 31.823 -0.091 0.000 1.010 212 V HN 0.362 nan 8.190 nan 0.000 0.424 213 N N 4.085 122.716 118.700 -0.115 0.000 2.994 213 N HA 0.281 5.015 4.740 -0.011 0.000 0.306 213 N C -0.514 174.917 175.510 -0.132 0.000 1.348 213 N CA -0.071 52.910 53.050 -0.115 0.000 1.109 213 N CB 0.244 38.680 38.487 -0.085 0.000 1.415 213 N HN 0.643 nan 8.380 nan 0.000 0.529 214 N N -0.317 118.278 118.700 -0.175 0.000 3.339 214 N HA 0.187 4.921 4.740 -0.011 0.000 0.275 214 N C -0.664 174.630 175.510 -0.359 0.000 1.514 214 N CA -0.395 52.463 53.050 -0.319 0.000 0.879 214 N CB 0.520 38.668 38.487 -0.565 0.000 1.557 214 N HN 0.007 nan 8.380 nan 0.000 0.524 215 F N -1.717 117.814 119.950 -0.697 0.000 2.988 215 F HA -0.253 4.268 4.527 -0.010 0.000 0.287 215 F C 0.045 175.623 175.800 -0.369 0.000 0.781 215 F CA -0.015 57.204 58.000 -1.302 0.000 1.221 215 F CB -1.913 36.744 39.000 -0.571 0.000 1.392 215 F HN 0.302 nan 8.300 nan 0.000 0.425 216 C N -0.407 118.956 119.300 0.106 0.000 2.971 216 C HA 0.558 5.011 4.460 -0.011 0.000 0.310 216 C C 2.003 177.193 174.990 0.333 0.000 1.285 216 C CA -0.842 58.342 59.018 0.278 0.000 1.593 216 C CB 1.481 29.322 27.740 0.169 0.000 2.076 216 C HN 0.424 nan 8.230 nan 0.000 0.472 217 I N 1.194 121.931 120.570 0.279 0.000 2.394 217 I HA -0.021 4.143 4.170 -0.011 0.000 0.251 217 I C 1.662 177.870 176.117 0.151 0.000 1.136 217 I CA 1.962 63.393 61.300 0.219 0.000 1.425 217 I CB 0.021 38.111 38.000 0.150 0.000 1.079 217 I HN 0.898 nan 8.210 nan 0.000 0.425 218 G N 0.296 109.169 108.800 0.120 0.000 3.820 218 G HA2 0.573 4.527 3.960 -0.011 0.000 0.293 218 G HA3 0.573 4.527 3.960 -0.011 0.000 0.293 218 G C -0.072 174.864 174.900 0.060 0.000 1.152 218 G CA 0.439 45.582 45.100 0.072 0.000 0.921 218 G HN 0.411 nan 8.290 nan 0.000 0.544 219 A N -0.650 122.228 122.820 0.098 0.000 2.770 219 A HA 0.594 4.908 4.320 -0.011 0.000 0.295 219 A C 0.780 178.451 177.584 0.145 0.000 1.256 219 A CA 0.365 52.442 52.037 0.066 0.000 0.870 219 A CB -0.167 18.841 19.000 0.012 0.000 1.451 219 A HN 1.591 nan 8.150 nan 0.000 0.505 220 G N 0.106 108.982 108.800 0.126 0.000 2.231 220 G HA2 0.264 4.218 3.960 -0.011 0.000 0.206 220 G HA3 0.264 4.218 3.960 -0.011 0.000 0.206 220 G C 1.657 176.549 174.900 -0.012 0.000 0.996 220 G CA 0.960 46.147 45.100 0.144 0.000 0.645 220 G HN 2.603 nan 8.290 nan 0.000 0.498 221 G N -0.797 108.062 108.800 0.098 0.000 2.272 221 G HA2 -0.236 3.717 3.960 -0.011 0.000 0.280 221 G HA3 -0.236 3.717 3.960 -0.011 0.000 0.280 221 G C 0.177 175.114 174.900 0.062 0.000 1.067 221 G CA 0.508 45.636 45.100 0.048 0.000 0.902 221 G HN 1.117 nan 8.290 nan 0.000 0.500 222 W N 0.969 122.335 121.300 0.111 0.000 2.388 222 W HA 0.541 5.195 4.660 -0.010 0.000 0.308 222 W C 1.128 177.821 176.519 0.290 0.000 1.263 222 W CA 0.291 57.792 57.345 0.260 0.000 1.286 222 W CB 0.864 30.446 29.460 0.203 0.000 1.294 222 W HN 0.447 nan 8.180 nan 0.000 0.493 223 T N 1.263 116.119 114.554 0.502 0.000 2.895 223 T HA 0.323 4.667 4.350 -0.011 0.000 0.283 223 T C 1.040 175.821 174.700 0.135 0.000 1.014 223 T CA -0.859 61.353 62.100 0.186 0.000 1.037 223 T CB 1.330 70.204 68.868 0.009 0.000 1.006 223 T HN 0.237 nan 8.240 nan 0.000 0.468 224 I N 1.805 122.433 120.570 0.095 0.000 2.335 224 I HA -0.143 4.020 4.170 -0.011 0.000 0.251 224 I C 2.474 178.606 176.117 0.025 0.000 1.129 224 I CA 1.252 62.596 61.300 0.073 0.000 1.402 224 I CB -1.683 36.344 38.000 0.044 0.000 1.069 224 I HN 0.750 nan 8.210 nan 0.000 0.424 225 S N 0.578 116.264 115.700 -0.024 0.000 2.461 225 S HA 0.157 4.620 4.470 -0.011 0.000 0.228 225 S C 1.781 176.319 174.600 -0.104 0.000 1.005 225 S CA 0.843 59.012 58.200 -0.052 0.000 0.942 225 S CB 0.172 63.340 63.200 -0.054 0.000 0.776 225 S HN 0.546 nan 8.310 nan 0.000 0.514 226 A N 0.400 123.081 122.820 -0.232 0.000 2.530 226 A HA 0.339 4.653 4.320 -0.011 0.000 0.214 226 A C -0.038 177.336 177.584 -0.350 0.000 1.352 226 A CA -0.324 51.496 52.037 -0.362 0.000 1.035 226 A CB 0.248 18.914 19.000 -0.555 0.000 1.296 226 A HN 0.536 nan 8.150 nan 0.000 0.563 227 H N 1.067 120.227 119.070 0.151 0.000 2.569 227 H HA 0.364 4.914 4.556 -0.011 0.000 0.247 227 H C -2.916 172.656 175.328 0.407 0.000 1.346 227 H CA -2.109 54.094 56.048 0.258 0.000 1.502 227 H CB 0.746 30.586 29.762 0.130 0.000 1.512 227 H HN 0.175 nan 8.280 nan 0.000 0.502 228 P HA 0.093 nan 4.420 nan 0.000 0.269 228 P C -0.131 177.452 177.300 0.472 0.000 1.209 228 P CA -0.125 63.188 63.100 0.355 0.000 0.776 228 P CB 1.209 33.039 31.700 0.218 0.000 0.876 229 R N 0.616 121.247 120.500 0.219 0.000 2.807 229 R HA 0.723 5.057 4.340 -0.011 0.000 0.276 229 R C -0.565 175.736 176.300 0.002 0.000 0.979 229 R CA -1.025 55.057 56.100 -0.030 0.000 0.928 229 R CB 2.106 32.063 30.300 -0.572 0.000 1.191 229 R HN 0.373 nan 8.270 nan 0.000 0.471 230 V N -1.680 118.168 119.914 -0.111 0.000 3.078 230 V HA 0.724 4.837 4.120 -0.011 0.000 0.311 230 V C -1.083 174.819 176.094 -0.319 0.000 1.138 230 V CA -0.858 61.405 62.300 -0.062 0.000 1.007 230 V CB 2.330 34.222 31.823 0.115 0.000 1.045 230 V HN 0.402 nan 8.190 nan 0.000 0.432 231 V N 2.253 121.933 119.914 -0.390 0.000 2.409 231 V HA 0.959 5.073 4.120 -0.011 0.000 0.291 231 V C 0.314 176.358 176.094 -0.084 0.000 1.020 231 V CA 0.489 62.603 62.300 -0.310 0.000 0.848 231 V CB 0.969 32.473 31.823 -0.531 0.000 0.990 231 V HN 1.632 nan 8.190 nan 0.000 0.430 232 A N 3.411 126.211 122.820 -0.033 0.000 2.577 232 A HA 0.590 4.903 4.320 -0.011 0.000 0.297 232 A C -1.173 176.429 177.584 0.028 0.000 1.060 232 A CA -0.668 51.380 52.037 0.018 0.000 0.697 232 A CB 1.488 20.510 19.000 0.038 0.000 1.281 232 A HN 0.690 nan 8.150 nan 0.000 0.402 233 D N 1.676 122.095 120.400 0.032 0.000 2.363 233 D HA 0.273 4.907 4.640 -0.011 0.000 0.263 233 D C 0.563 176.879 176.300 0.026 0.000 1.258 233 D CA 0.242 54.257 54.000 0.024 0.000 0.907 233 D CB 0.286 41.096 40.800 0.017 0.000 1.107 233 D HN 0.396 nan 8.370 nan 0.000 0.495 234 L N 2.825 124.061 121.223 0.023 0.000 2.640 234 L HA 0.100 4.433 4.340 -0.011 0.000 0.230 234 L C 1.854 178.704 176.870 -0.034 0.000 1.123 234 L CA 0.483 55.332 54.840 0.016 0.000 0.900 234 L CB 0.108 42.195 42.059 0.047 0.000 1.146 234 L HN 0.489 nan 8.230 nan 0.000 0.484 235 T N -5.629 108.908 114.554 -0.029 0.000 2.958 235 T HA 0.307 4.651 4.350 -0.011 0.000 0.256 235 T C 1.355 176.034 174.700 -0.035 0.000 0.983 235 T CA 0.588 62.662 62.100 -0.043 0.000 0.924 235 T CB 1.126 69.969 68.868 -0.043 0.000 1.136 235 T HN 0.249 nan 8.240 nan 0.000 0.506 236 G N 2.688 111.473 108.800 -0.024 0.000 2.179 236 G HA2 -0.226 3.728 3.960 -0.011 0.000 0.220 236 G HA3 -0.226 3.728 3.960 -0.011 0.000 0.220 236 G C 0.438 175.327 174.900 -0.017 0.000 0.990 236 G CA 0.431 45.520 45.100 -0.019 0.000 0.646 236 G HN 0.722 nan 8.290 nan 0.000 0.517 237 D N 0.204 120.592 120.400 -0.021 0.000 2.328 237 D HA 0.162 4.795 4.640 -0.011 0.000 0.221 237 D C 1.440 177.731 176.300 -0.015 0.000 1.072 237 D CA 0.274 54.261 54.000 -0.021 0.000 0.850 237 D CB -0.340 40.442 40.800 -0.030 0.000 0.922 237 D HN 0.615 nan 8.370 nan 0.000 0.516 238 R N -1.192 119.303 120.500 -0.008 0.000 3.954 238 R HA -0.156 4.178 4.340 -0.011 0.000 0.422 238 R C -0.453 175.849 176.300 0.003 0.000 1.091 238 R CA 0.887 56.987 56.100 0.000 0.000 1.168 238 R CB -2.156 28.144 30.300 0.001 0.000 1.752 238 R HN 0.300 nan 8.270 nan 0.000 0.547 239 K N 1.014 121.410 120.400 -0.006 0.000 2.159 239 K HA 0.636 4.949 4.320 -0.011 0.000 0.266 239 K C -0.005 176.599 176.600 0.007 0.000 0.975 239 K CA -0.029 56.254 56.287 -0.007 0.000 0.865 239 K CB 1.813 34.289 32.500 -0.040 0.000 1.087 239 K HN 0.192 nan 8.250 nan 0.000 0.446 240 A N 3.258 126.101 122.820 0.038 0.000 2.401 240 A HA 0.154 4.468 4.320 -0.011 0.000 0.259 240 A C -0.402 177.256 177.584 0.123 0.000 1.103 240 A CA -0.269 51.807 52.037 0.064 0.000 0.789 240 A CB 0.201 19.241 19.000 0.067 0.000 1.035 240 A HN 0.686 nan 8.150 nan 0.000 0.491 241 D N 0.799 121.265 120.400 0.109 0.000 2.494 241 D HA 0.546 5.180 4.640 -0.011 0.000 0.259 241 D C -0.416 175.940 176.300 0.093 0.000 1.109 241 D CA -0.037 54.080 54.000 0.195 0.000 1.040 241 D CB 1.338 42.201 40.800 0.105 0.000 1.175 241 D HN 0.423 nan 8.370 nan 0.000 0.584 242 I N 0.869 121.466 120.570 0.044 0.000 2.441 242 I HA 0.399 4.562 4.170 -0.011 0.000 0.295 242 I C -0.506 175.437 176.117 -0.290 0.000 0.994 242 I CA -0.654 60.503 61.300 -0.237 0.000 1.144 242 I CB 1.893 39.605 38.000 -0.478 0.000 1.314 242 I HN 0.011 nan 8.210 nan 0.000 0.445 243 L N 5.138 126.136 121.223 -0.374 0.000 2.464 243 L HA 0.862 5.196 4.340 -0.011 0.000 0.266 243 L C -0.816 175.821 176.870 -0.389 0.000 0.965 243 L CA -0.127 54.519 54.840 -0.323 0.000 0.833 243 L CB 2.000 43.919 42.059 -0.234 0.000 1.296 243 L HN 0.672 nan 8.230 nan 0.000 0.405 244 G N 2.764 111.443 108.800 -0.202 0.000 2.542 244 G HA2 0.567 4.521 3.960 -0.011 0.000 0.311 244 G HA3 0.567 4.521 3.960 -0.011 0.000 0.311 244 G C -1.565 173.535 174.900 0.333 0.000 1.298 244 G CA -0.434 44.759 45.100 0.156 0.000 0.973 244 G HN 0.410 nan 8.290 nan 0.000 0.487 245 F N 2.482 122.767 119.950 0.559 0.000 2.351 245 F HA 0.467 4.987 4.527 -0.011 0.000 0.362 245 F C 1.187 177.200 175.800 0.356 0.000 1.131 245 F CA -0.198 58.023 58.000 0.367 0.000 1.187 245 F CB 1.362 40.483 39.000 0.201 0.000 1.434 245 F HN 0.595 nan 8.300 nan 0.000 0.553 246 G N 1.141 110.130 108.800 0.315 0.000 2.773 246 G HA2 0.332 4.286 3.960 -0.011 0.000 0.186 246 G HA3 0.332 4.286 3.960 -0.011 0.000 0.186 246 G C 0.905 175.742 174.900 -0.104 0.000 1.411 246 G CA -0.380 44.498 45.100 -0.370 0.000 1.054 246 G HN 0.214 nan 8.290 nan 0.000 0.579 247 V N 0.956 120.721 119.914 -0.248 0.000 2.239 247 V HA -0.017 4.096 4.120 -0.011 0.000 0.242 247 V C 3.322 179.454 176.094 0.063 0.000 1.038 247 V CA 2.363 64.626 62.300 -0.062 0.000 1.002 247 V CB -1.102 30.647 31.823 -0.123 0.000 0.641 247 V HN 0.703 nan 8.190 nan 0.000 0.449 248 A N -0.993 121.895 122.820 0.113 0.000 1.969 248 A HA 0.341 4.655 4.320 -0.011 0.000 0.218 248 A C 1.429 179.018 177.584 0.008 0.000 1.169 248 A CA 2.069 54.144 52.037 0.063 0.000 0.635 248 A CB -0.495 18.550 19.000 0.075 0.000 0.810 248 A HN 0.926 nan 8.150 nan 0.000 0.445 249 G N -2.735 106.068 108.800 0.006 0.000 2.534 249 G HA2 0.312 4.265 3.960 -0.011 0.000 0.142 249 G HA3 0.312 4.265 3.960 -0.011 0.000 0.142 249 G C -1.178 173.687 174.900 -0.057 0.000 1.178 249 G CA -0.043 45.044 45.100 -0.023 0.000 1.037 249 G HN 0.525 nan 8.290 nan 0.000 0.474 250 V N 1.548 121.354 119.914 -0.179 0.000 2.383 250 V HA 0.595 4.708 4.120 -0.011 0.000 0.275 250 V C -0.889 175.062 176.094 -0.238 0.000 1.036 250 V CA -0.293 61.881 62.300 -0.211 0.000 0.889 250 V CB 0.434 32.040 31.823 -0.361 0.000 0.985 250 V HN 0.486 nan 8.190 nan 0.000 0.459 251 Y N 2.616 123.008 120.300 0.152 0.000 2.387 251 Y HA 0.666 5.209 4.550 -0.011 0.000 0.336 251 Y C 0.767 176.837 175.900 0.284 0.000 1.067 251 Y CA -0.588 57.673 58.100 0.270 0.000 1.114 251 Y CB 2.231 40.954 38.460 0.437 0.000 1.208 251 Y HN 0.719 nan 8.280 nan 0.000 0.458 252 T N -1.538 113.271 114.554 0.424 0.000 2.906 252 T HA 0.681 5.024 4.350 -0.011 0.000 0.295 252 T C -0.816 174.128 174.700 0.407 0.000 1.075 252 T CA -1.035 61.261 62.100 0.325 0.000 1.005 252 T CB 1.775 70.758 68.868 0.192 0.000 1.136 252 T HN 0.505 nan 8.240 nan 0.000 0.498 253 S N 1.304 117.191 115.700 0.312 0.000 2.733 253 S HA 0.574 5.038 4.470 -0.011 0.000 0.294 253 S C -0.885 173.911 174.600 0.328 0.000 1.149 253 S CA -0.875 57.517 58.200 0.319 0.000 1.034 253 S CB 0.164 63.596 63.200 0.388 0.000 1.015 253 S HN 0.714 nan 8.310 nan 0.000 0.486 254 L N 4.304 125.662 121.223 0.225 0.000 2.312 254 L HA 0.440 4.773 4.340 -0.011 0.000 0.281 254 L C 0.777 177.602 176.870 -0.075 0.000 1.070 254 L CA -0.900 54.001 54.840 0.101 0.000 0.805 254 L CB 0.771 42.850 42.059 0.034 0.000 1.174 254 L HN 0.651 nan 8.230 nan 0.000 0.434 255 N N 2.543 121.046 118.700 -0.328 0.000 2.454 255 N HA -0.062 4.672 4.740 -0.011 0.000 0.260 255 N C 0.626 175.878 175.510 -0.430 0.000 1.218 255 N CA 0.204 52.742 53.050 -0.854 0.000 0.904 255 N CB 0.703 38.813 38.487 -0.629 0.000 1.065 255 N HN 0.505 nan 8.380 nan 0.000 0.462 256 N N 2.625 121.084 118.700 -0.401 0.000 2.453 256 N HA -0.036 4.698 4.740 -0.011 0.000 0.183 256 N C 1.051 176.466 175.510 -0.158 0.000 1.041 256 N CA 1.110 54.040 53.050 -0.199 0.000 0.900 256 N CB 0.110 38.513 38.487 -0.139 0.000 0.961 256 N HN 0.818 nan 8.380 nan 0.000 0.443 257 G N 0.812 109.498 108.800 -0.191 0.000 2.296 257 G HA2 -0.223 3.730 3.960 -0.011 0.000 0.188 257 G HA3 -0.223 3.730 3.960 -0.011 0.000 0.188 257 G C 0.229 175.064 174.900 -0.108 0.000 1.000 257 G CA 0.195 45.220 45.100 -0.125 0.000 0.672 257 G HN 0.509 nan 8.290 nan 0.000 0.483 258 N N -0.460 118.163 118.700 -0.129 0.000 2.305 258 N HA 0.466 5.199 4.740 -0.011 0.000 0.248 258 N C 1.334 176.808 175.510 -0.059 0.000 1.290 258 N CA 0.803 53.809 53.050 -0.073 0.000 0.873 258 N CB 0.444 38.904 38.487 -0.046 0.000 1.261 258 N HN 1.507 nan 8.380 nan 0.000 0.504 259 G N -0.196 108.527 108.800 -0.128 0.000 2.159 259 G HA2 -0.301 3.652 3.960 -0.011 0.000 0.256 259 G HA3 -0.301 3.652 3.960 -0.011 0.000 0.256 259 G C 0.127 175.071 174.900 0.074 0.000 0.977 259 G CA 0.658 45.754 45.100 -0.007 0.000 0.652 259 G HN 0.881 nan 8.290 nan 0.000 0.531 260 T N -1.684 112.829 114.554 -0.068 0.000 2.929 260 T HA 0.762 5.106 4.350 -0.011 0.000 0.284 260 T C -0.388 174.196 174.700 -0.193 0.000 1.014 260 T CA -0.791 61.328 62.100 0.032 0.000 1.051 260 T CB 2.192 71.070 68.868 0.017 0.000 1.028 260 T HN 0.339 nan 8.240 nan 0.000 0.485 261 F N -0.039 119.906 119.950 -0.008 0.000 2.532 261 F HA 0.648 5.168 4.527 -0.011 0.000 0.321 261 F C 1.031 176.834 175.800 0.005 0.000 1.089 261 F CA -0.697 57.300 58.000 -0.005 0.000 0.926 261 F CB 2.142 41.133 39.000 -0.016 0.000 1.168 261 F HN 1.010 nan 8.300 nan 0.000 0.459 262 G N 0.683 109.564 108.800 0.136 0.000 2.563 262 G HA2 0.523 4.477 3.960 -0.011 0.000 0.283 262 G HA3 0.523 4.477 3.960 -0.011 0.000 0.283 262 G C -0.520 174.459 174.900 0.131 0.000 1.309 262 G CA -0.460 44.700 45.100 0.101 0.000 1.022 262 G HN 0.883 nan 8.290 nan 0.000 0.501 263 A N -1.392 121.482 122.820 0.091 0.000 2.448 263 A HA 0.449 4.762 4.320 -0.011 0.000 0.239 263 A C 0.336 177.990 177.584 0.116 0.000 1.080 263 A CA -0.143 51.944 52.037 0.083 0.000 0.779 263 A CB 0.274 19.310 19.000 0.059 0.000 1.026 263 A HN 0.778 nan 8.150 nan 0.000 0.499 264 V N 2.208 122.180 119.914 0.096 0.000 2.546 264 V HA 0.293 4.407 4.120 -0.011 0.000 0.284 264 V C 0.081 176.278 176.094 0.172 0.000 1.050 264 V CA -0.147 62.232 62.300 0.132 0.000 0.981 264 V CB 0.902 32.700 31.823 -0.042 0.000 0.990 264 V HN 0.974 nan 8.190 nan 0.000 0.474 265 N N 2.465 121.316 118.700 0.251 0.000 2.264 265 N HA 0.481 5.214 4.740 -0.011 0.000 0.288 265 N C -1.314 174.318 175.510 0.202 0.000 1.094 265 N CA -0.790 52.387 53.050 0.212 0.000 0.817 265 N CB 2.138 40.705 38.487 0.134 0.000 1.604 265 N HN 0.581 nan 8.380 nan 0.000 0.473 266 L N 3.076 124.320 121.223 0.034 0.000 2.407 266 L HA 0.231 4.564 4.340 -0.011 0.000 0.282 266 L C 0.593 177.379 176.870 -0.140 0.000 1.110 266 L CA 0.090 54.717 54.840 -0.355 0.000 0.863 266 L CB 0.411 42.203 42.059 -0.446 0.000 1.207 266 L HN 0.661 nan 8.230 nan 0.000 0.454 267 V N 3.147 123.007 119.914 -0.091 0.000 3.660 267 V HA 0.375 4.488 4.120 -0.011 0.000 0.276 267 V C 0.087 176.206 176.094 0.042 0.000 1.317 267 V CA -0.002 62.325 62.300 0.045 0.000 1.097 267 V CB 0.120 32.060 31.823 0.196 0.000 0.863 267 V HN 0.558 nan 8.190 nan 0.000 0.438 268 L N 0.668 121.850 121.223 -0.068 0.000 2.565 268 L HA 0.503 4.837 4.340 -0.011 0.000 0.261 268 L C -0.622 176.193 176.870 -0.092 0.000 0.932 268 L CA -0.448 54.366 54.840 -0.044 0.000 0.878 268 L CB 2.182 44.212 42.059 -0.049 0.000 1.333 268 L HN 0.049 nan 8.230 nan 0.000 0.409 269 K N 3.594 123.957 120.400 -0.062 0.000 2.778 269 K HA 0.411 4.725 4.320 -0.011 0.000 0.238 269 K C -0.933 175.634 176.600 -0.056 0.000 1.233 269 K CA -0.361 55.887 56.287 -0.066 0.000 1.195 269 K CB 0.203 32.675 32.500 -0.047 0.000 1.743 269 K HN 0.475 nan 8.250 nan 0.000 0.418 270 D N -0.407 119.953 120.400 -0.067 0.000 2.692 270 D HA 0.239 4.873 4.640 -0.011 0.000 0.303 270 D C -0.292 175.927 176.300 -0.135 0.000 1.278 270 D CA -0.690 53.210 54.000 -0.167 0.000 0.852 270 D CB 0.753 41.341 40.800 -0.353 0.000 1.375 270 D HN 0.146 nan 8.370 nan 0.000 0.453 271 F N -1.332 118.355 119.950 -0.438 0.000 3.034 271 F HA -0.113 4.408 4.527 -0.010 0.000 0.286 271 F C 0.674 176.279 175.800 -0.326 0.000 0.804 271 F CA 1.089 58.498 58.000 -0.984 0.000 1.161 271 F CB -1.509 37.196 39.000 -0.491 0.000 1.317 271 F HN 0.294 nan 8.300 nan 0.000 0.453 272 G N -0.877 107.993 108.800 0.118 0.000 2.568 272 G HA2 0.525 4.479 3.960 -0.011 0.000 0.313 272 G HA3 0.525 4.479 3.960 -0.011 0.000 0.313 272 G C 0.592 175.691 174.900 0.333 0.000 1.227 272 G CA -0.197 45.053 45.100 0.251 0.000 0.979 272 G HN -0.016 nan 8.290 nan 0.000 0.486 273 V N 0.761 120.836 119.914 0.267 0.000 2.324 273 V HA -0.225 3.888 4.120 -0.011 0.000 0.250 273 V C 2.664 178.850 176.094 0.154 0.000 1.060 273 V CA 1.997 64.426 62.300 0.216 0.000 1.042 273 V CB -0.410 31.521 31.823 0.180 0.000 0.650 273 V HN 0.633 nan 8.190 nan 0.000 0.450 274 N N 0.304 119.079 118.700 0.125 0.000 2.364 274 N HA -0.088 4.645 4.740 -0.011 0.000 0.183 274 N C 1.629 177.181 175.510 0.069 0.000 1.022 274 N CA 1.472 54.568 53.050 0.076 0.000 0.883 274 N CB -0.152 38.368 38.487 0.055 0.000 0.965 274 N HN 0.499 nan 8.380 nan 0.000 0.438 275 S N -0.817 114.961 115.700 0.130 0.000 2.614 275 S HA 0.307 4.771 4.470 -0.011 0.000 0.230 275 S C 1.144 175.741 174.600 -0.003 0.000 0.952 275 S CA 0.186 58.444 58.200 0.096 0.000 0.949 275 S CB 0.416 63.724 63.200 0.181 0.000 0.786 275 S HN 0.465 nan 8.310 nan 0.000 0.478 276 G N 1.063 109.877 108.800 0.024 0.000 2.147 276 G HA2 -0.248 3.705 3.960 -0.011 0.000 0.244 276 G HA3 -0.248 3.705 3.960 -0.011 0.000 0.244 276 G C -0.290 174.539 174.900 -0.118 0.000 1.005 276 G CA -0.523 44.533 45.100 -0.073 0.000 0.713 276 G HN 0.503 nan 8.290 nan 0.000 0.515 277 W N 0.228 121.555 121.300 0.044 0.000 2.287 277 W HA 0.761 5.414 4.660 -0.011 0.000 0.313 277 W C 0.702 177.346 176.519 0.208 0.000 1.267 277 W CA -0.478 56.961 57.345 0.157 0.000 1.201 277 W CB 0.727 30.240 29.460 0.088 0.000 1.196 277 W HN -0.023 nan 8.180 nan 0.000 0.536 278 R N 2.437 123.211 120.500 0.457 0.000 2.538 278 R HA 0.227 4.561 4.340 -0.011 0.000 0.292 278 R C 0.517 176.855 176.300 0.062 0.000 1.008 278 R CA -0.858 55.311 56.100 0.115 0.000 0.896 278 R CB 1.340 31.588 30.300 -0.087 0.000 1.187 278 R HN 0.419 nan 8.270 nan 0.000 0.440 279 V N 2.578 122.528 119.914 0.060 0.000 2.380 279 V HA -0.295 3.819 4.120 -0.011 0.000 0.251 279 V C 1.382 177.476 176.094 0.000 0.000 1.063 279 V CA 2.054 64.381 62.300 0.046 0.000 1.055 279 V CB -0.124 31.714 31.823 0.025 0.000 0.657 279 V HN 0.655 nan 8.190 nan 0.000 0.455 280 E N -0.159 120.012 120.200 -0.049 0.000 2.204 280 E HA -0.132 4.212 4.350 -0.011 0.000 0.194 280 E C 2.085 178.631 176.600 -0.090 0.000 0.989 280 E CA 0.961 57.325 56.400 -0.061 0.000 0.824 280 E CB -0.121 29.535 29.700 -0.072 0.000 0.756 280 E HN 0.580 nan 8.360 nan 0.000 0.477 281 K N -1.022 119.229 120.400 -0.248 0.000 2.399 281 K HA 0.199 4.513 4.320 -0.011 0.000 0.196 281 K C -0.027 176.403 176.600 -0.284 0.000 1.103 281 K CA 0.189 56.237 56.287 -0.397 0.000 0.986 281 K CB 0.605 32.479 32.500 -1.043 0.000 0.952 281 K HN 0.202 nan 8.250 nan 0.000 0.541 282 H N -0.623 118.516 119.070 0.116 0.000 2.747 282 H HA 0.420 4.970 4.556 -0.011 0.000 0.371 282 H C -1.264 174.194 175.328 0.218 0.000 1.161 282 H CA -1.196 54.981 56.048 0.214 0.000 1.167 282 H CB 2.484 32.409 29.762 0.272 0.000 1.732 282 H HN -0.270 nan 8.280 nan 0.000 0.544 283 V N 2.243 122.413 119.914 0.428 0.000 2.487 283 V HA 0.455 4.568 4.120 -0.011 0.000 0.298 283 V C -0.288 175.976 176.094 0.282 0.000 1.028 283 V CA -0.707 61.743 62.300 0.250 0.000 0.860 283 V CB 1.516 33.368 31.823 0.047 0.000 0.991 283 V HN 0.682 nan 8.190 nan 0.000 0.427 284 R N 2.859 123.345 120.500 -0.023 0.000 2.513 284 R HA 0.794 5.127 4.340 -0.011 0.000 0.301 284 R C -1.450 174.680 176.300 -0.284 0.000 0.968 284 R CA -0.262 55.603 56.100 -0.391 0.000 0.872 284 R CB 1.891 31.489 30.300 -1.170 0.000 1.177 284 R HN 0.759 nan 8.270 nan 0.000 0.444 285 C N 1.787 121.018 119.300 -0.115 0.000 2.994 285 C HA 0.663 5.116 4.460 -0.011 0.000 0.304 285 C C -0.611 174.443 174.990 0.107 0.000 1.273 285 C CA -0.795 58.266 59.018 0.071 0.000 1.537 285 C CB 2.169 29.999 27.740 0.151 0.000 2.001 285 C HN 0.487 nan 8.230 nan 0.000 0.471 286 V N 1.839 121.839 119.914 0.142 0.000 2.487 286 V HA 0.845 4.959 4.120 -0.011 0.000 0.298 286 V C -0.175 175.984 176.094 0.108 0.000 1.028 286 V CA 0.113 62.478 62.300 0.110 0.000 0.860 286 V CB 1.725 33.610 31.823 0.104 0.000 0.991 286 V HN 0.989 nan 8.190 nan 0.000 0.427 287 S N 2.779 118.538 115.700 0.100 0.000 2.587 287 S HA 0.513 4.977 4.470 -0.011 0.000 0.269 287 S C -0.763 173.891 174.600 0.090 0.000 1.154 287 S CA -0.531 57.728 58.200 0.099 0.000 0.824 287 S CB 2.107 65.376 63.200 0.115 0.000 1.118 287 S HN 0.657 nan 8.310 nan 0.000 0.462 288 S N 2.678 118.422 115.700 0.075 0.000 2.481 288 S HA 0.367 4.831 4.470 -0.011 0.000 0.276 288 S C 0.733 175.367 174.600 0.056 0.000 1.247 288 S CA -0.466 57.769 58.200 0.059 0.000 1.053 288 S CB 0.250 63.474 63.200 0.040 0.000 0.925 288 S HN 0.571 nan 8.310 nan 0.000 0.491 289 L N 2.271 123.526 121.223 0.053 0.000 2.766 289 L HA 0.201 4.535 4.340 -0.011 0.000 0.242 289 L C 1.084 177.946 176.870 -0.013 0.000 1.136 289 L CA -0.026 54.834 54.840 0.034 0.000 0.933 289 L CB 0.050 42.157 42.059 0.080 0.000 1.241 289 L HN 0.721 nan 8.230 nan 0.000 0.522 290 T N -4.739 109.814 114.554 -0.002 0.000 2.838 290 T HA 0.181 4.525 4.350 -0.011 0.000 0.292 290 T C 0.566 175.258 174.700 -0.012 0.000 1.113 290 T CA -0.479 61.612 62.100 -0.015 0.000 1.008 290 T CB 1.360 70.224 68.868 -0.008 0.000 1.259 290 T HN 0.068 nan 8.240 nan 0.000 0.520 291 N N 0.238 118.927 118.700 -0.017 0.000 2.585 291 N HA -0.067 4.666 4.740 -0.011 0.000 0.188 291 N C 1.057 176.560 175.510 -0.013 0.000 1.102 291 N CA 0.582 53.624 53.050 -0.014 0.000 0.920 291 N CB -0.486 37.991 38.487 -0.016 0.000 0.963 291 N HN 0.686 nan 8.380 nan 0.000 0.447 292 K N -0.243 120.149 120.400 -0.013 0.000 2.365 292 K HA 0.025 4.338 4.320 -0.011 0.000 0.199 292 K C -0.093 176.500 176.600 -0.012 0.000 1.045 292 K CA 0.232 56.509 56.287 -0.017 0.000 0.962 292 K CB 0.049 32.534 32.500 -0.025 0.000 0.759 292 K HN -0.032 nan 8.250 nan 0.000 0.469 293 K N 0.020 120.419 120.400 -0.003 0.000 3.150 293 K HA -0.134 4.180 4.320 -0.011 0.000 0.267 293 K C -0.778 175.825 176.600 0.006 0.000 1.028 293 K CA 0.711 57.001 56.287 0.004 0.000 0.753 293 K CB -1.839 30.661 32.500 0.001 0.000 1.288 293 K HN 0.262 nan 8.250 nan 0.000 0.473 294 V N -4.017 115.902 119.914 0.009 0.000 3.141 294 V HA 0.899 5.013 4.120 -0.011 0.000 0.312 294 V C 0.742 176.860 176.094 0.041 0.000 1.157 294 V CA -0.697 61.610 62.300 0.011 0.000 1.041 294 V CB 2.251 34.061 31.823 -0.021 0.000 1.071 294 V HN 0.216 nan 8.190 nan 0.000 0.441 295 G N 1.177 110.014 108.800 0.062 0.000 2.396 295 G HA2 0.419 4.373 3.960 -0.011 0.000 0.292 295 G HA3 0.419 4.373 3.960 -0.011 0.000 0.292 295 G C -0.458 174.558 174.900 0.194 0.000 1.106 295 G CA -0.165 45.001 45.100 0.109 0.000 1.055 295 G HN 0.740 nan 8.290 nan 0.000 0.424 296 D N 1.579 122.082 120.400 0.172 0.000 2.340 296 D HA 0.332 4.966 4.640 -0.011 0.000 0.251 296 D C 0.347 176.714 176.300 0.112 0.000 1.080 296 D CA -0.045 54.091 54.000 0.227 0.000 0.971 296 D CB 2.170 43.063 40.800 0.155 0.000 1.137 296 D HN 0.196 nan 8.370 nan 0.000 0.475 297 I N 1.159 121.732 120.570 0.006 0.000 2.359 297 I HA 0.279 4.443 4.170 -0.011 0.000 0.294 297 I C -0.415 175.543 176.117 -0.265 0.000 0.987 297 I CA -0.593 60.556 61.300 -0.252 0.000 1.225 297 I CB 1.009 38.625 38.000 -0.640 0.000 1.366 297 I HN 0.057 nan 8.210 nan 0.000 0.466 298 I N 5.047 125.445 120.570 -0.286 0.000 2.498 298 I HA 0.642 4.805 4.170 -0.011 0.000 0.290 298 I C 0.171 176.105 176.117 -0.305 0.000 1.032 298 I CA -0.196 60.957 61.300 -0.244 0.000 1.073 298 I CB 2.077 39.980 38.000 -0.162 0.000 1.251 298 I HN 0.575 nan 8.210 nan 0.000 0.426 299 G N 4.913 113.624 108.800 -0.148 0.000 2.723 299 G HA2 0.634 4.587 3.960 -0.011 0.000 0.295 299 G HA3 0.634 4.587 3.960 -0.011 0.000 0.295 299 G C -1.293 173.788 174.900 0.303 0.000 1.464 299 G CA -0.397 44.766 45.100 0.104 0.000 1.012 299 G HN 0.279 nan 8.290 nan 0.000 0.522 300 F N 2.786 122.961 119.950 0.376 0.000 2.375 300 F HA 0.510 5.030 4.527 -0.011 0.000 0.362 300 F C 1.211 177.258 175.800 0.412 0.000 1.129 300 F CA 0.109 58.296 58.000 0.312 0.000 1.154 300 F CB 1.667 40.758 39.000 0.152 0.000 1.205 300 F HN 0.575 nan 8.300 nan 0.000 0.513 301 G N 1.965 111.000 108.800 0.392 0.000 3.019 301 G HA2 0.117 4.071 3.960 -0.011 0.000 0.152 301 G HA3 0.117 4.071 3.960 -0.011 0.000 0.152 301 G C 0.390 175.306 174.900 0.027 0.000 1.320 301 G CA -0.263 44.664 45.100 -0.288 0.000 1.013 301 G HN 0.377 nan 8.290 nan 0.000 0.593 302 D N 0.086 120.411 120.400 -0.124 0.000 2.146 302 D HA 0.031 4.665 4.640 -0.011 0.000 0.209 302 D C 2.477 178.887 176.300 0.182 0.000 0.973 302 D CA 1.325 55.394 54.000 0.115 0.000 0.860 302 D CB -0.220 40.577 40.800 -0.006 0.000 1.015 302 D HN 0.294 nan 8.370 nan 0.000 0.465 303 A N 0.116 123.040 122.820 0.173 0.000 2.178 303 A HA 0.477 4.791 4.320 -0.011 0.000 0.211 303 A C 1.134 178.781 177.584 0.105 0.000 1.157 303 A CA 1.282 53.404 52.037 0.141 0.000 0.780 303 A CB 0.253 19.331 19.000 0.129 0.000 0.828 303 A HN 0.363 nan 8.150 nan 0.000 0.476 304 G N -2.207 106.694 108.800 0.168 0.000 2.336 304 G HA2 0.382 4.335 3.960 -0.011 0.000 0.286 304 G HA3 0.382 4.335 3.960 -0.011 0.000 0.286 304 G C -1.440 173.499 174.900 0.066 0.000 1.269 304 G CA -0.014 45.106 45.100 0.034 0.000 0.873 304 G HN 0.407 nan 8.290 nan 0.000 0.494 305 V N 0.708 120.535 119.914 -0.144 0.000 2.439 305 V HA 0.602 4.716 4.120 -0.011 0.000 0.282 305 V C -0.869 175.063 176.094 -0.270 0.000 1.039 305 V CA -0.299 61.867 62.300 -0.223 0.000 0.913 305 V CB 0.791 32.282 31.823 -0.553 0.000 0.983 305 V HN 0.547 nan 8.190 nan 0.000 0.460 306 Y N 2.679 122.970 120.300 -0.014 0.000 2.429 306 Y HA 0.735 5.278 4.550 -0.011 0.000 0.342 306 Y C -0.024 175.973 175.900 0.161 0.000 1.004 306 Y CA -0.851 57.317 58.100 0.115 0.000 1.075 306 Y CB 2.245 40.843 38.460 0.230 0.000 1.214 306 Y HN 0.344 nan 8.280 nan 0.000 0.455 307 V N 2.120 122.216 119.914 0.303 0.000 2.841 307 V HA 0.840 4.954 4.120 -0.011 0.000 0.310 307 V C -0.944 175.330 176.094 0.299 0.000 1.090 307 V CA -0.906 61.537 62.300 0.239 0.000 0.930 307 V CB 1.971 33.885 31.823 0.151 0.000 1.014 307 V HN 0.833 nan 8.190 nan 0.000 0.425 308 A N 5.002 127.978 122.820 0.260 0.000 2.343 308 A HA 0.883 5.196 4.320 -0.011 0.000 0.308 308 A C -1.065 176.697 177.584 0.297 0.000 1.092 308 A CA -0.521 51.680 52.037 0.272 0.000 0.751 308 A CB 0.954 20.133 19.000 0.298 0.000 1.203 308 A HN 0.770 nan 8.150 nan 0.000 0.452 309 L N 2.378 123.767 121.223 0.278 0.000 2.312 309 L HA 0.333 4.667 4.340 -0.011 0.000 0.281 309 L C 0.498 177.482 176.870 0.189 0.000 1.070 309 L CA -0.926 54.047 54.840 0.223 0.000 0.805 309 L CB 0.945 43.074 42.059 0.116 0.000 1.174 309 L HN 0.734 nan 8.230 nan 0.000 0.434 310 N N 2.453 121.183 118.700 0.050 0.000 2.475 310 N HA -0.015 4.719 4.740 -0.011 0.000 0.267 310 N C 0.593 175.957 175.510 -0.243 0.000 1.169 310 N CA 0.123 52.928 53.050 -0.408 0.000 0.947 310 N CB 0.795 39.102 38.487 -0.300 0.000 1.061 310 N HN 0.534 nan 8.380 nan 0.000 0.466 311 N N 2.672 121.195 118.700 -0.294 0.000 2.453 311 N HA -0.061 4.672 4.740 -0.011 0.000 0.183 311 N C 1.009 176.441 175.510 -0.130 0.000 1.041 311 N CA 1.228 54.185 53.050 -0.156 0.000 0.900 311 N CB 0.189 38.599 38.487 -0.129 0.000 0.961 311 N HN 0.830 nan 8.380 nan 0.000 0.443 312 G N 0.601 109.302 108.800 -0.165 0.000 2.551 312 G HA2 -0.200 3.753 3.960 -0.011 0.000 0.186 312 G HA3 -0.200 3.753 3.960 -0.011 0.000 0.186 312 G C 0.214 175.044 174.900 -0.117 0.000 1.002 312 G CA 0.177 45.209 45.100 -0.113 0.000 0.723 312 G HN 0.463 nan 8.290 nan 0.000 0.481 313 N N 0.022 118.630 118.700 -0.154 0.000 2.240 313 N HA 0.448 5.182 4.740 -0.011 0.000 0.240 313 N C 1.342 176.769 175.510 -0.138 0.000 1.277 313 N CA 0.683 53.662 53.050 -0.118 0.000 0.873 313 N CB 0.406 38.841 38.487 -0.087 0.000 1.222 313 N HN 1.534 nan 8.380 nan 0.000 0.507 314 G N -0.073 108.582 108.800 -0.241 0.000 2.175 314 G HA2 -0.278 3.676 3.960 -0.011 0.000 0.244 314 G HA3 -0.278 3.676 3.960 -0.011 0.000 0.244 314 G C 0.087 174.779 174.900 -0.346 0.000 0.982 314 G CA 0.435 45.391 45.100 -0.240 0.000 0.641 314 G HN 0.845 nan 8.290 nan 0.000 0.527 315 T N -1.252 113.056 114.554 -0.410 0.000 2.929 315 T HA 0.774 5.117 4.350 -0.011 0.000 0.284 315 T C -0.311 174.033 174.700 -0.594 0.000 1.014 315 T CA -0.766 61.155 62.100 -0.298 0.000 1.051 315 T CB 2.073 70.881 68.868 -0.100 0.000 1.028 315 T HN 0.364 nan 8.240 nan 0.000 0.485 316 F N -0.117 119.838 119.950 0.009 0.000 2.546 316 F HA 0.674 5.194 4.527 -0.011 0.000 0.320 316 F C 1.126 176.944 175.800 0.030 0.000 1.076 316 F CA -0.770 57.243 58.000 0.021 0.000 0.928 316 F CB 1.819 40.835 39.000 0.028 0.000 1.189 316 F HN 0.994 nan 8.300 nan 0.000 0.465 317 G N 0.899 109.820 108.800 0.200 0.000 2.516 317 G HA2 0.481 4.434 3.960 -0.011 0.000 0.276 317 G HA3 0.481 4.434 3.960 -0.011 0.000 0.276 317 G C -2.536 172.462 174.900 0.162 0.000 1.390 317 G CA -1.040 44.144 45.100 0.141 0.000 1.050 317 G HN 0.388 nan 8.290 nan 0.000 0.519 318 P HA 0.264 nan 4.420 nan 0.000 0.276 318 P C -0.510 176.873 177.300 0.140 0.000 1.252 318 P CA -0.416 62.749 63.100 0.109 0.000 0.802 318 P CB 1.117 32.864 31.700 0.079 0.000 1.035 319 V N 2.078 122.066 119.914 0.122 0.000 2.455 319 V HA 0.157 4.270 4.120 -0.011 0.000 0.273 319 V C 0.721 176.911 176.094 0.159 0.000 1.045 319 V CA 0.204 62.597 62.300 0.155 0.000 0.976 319 V CB -0.200 31.638 31.823 0.026 0.000 0.993 319 V HN 0.469 nan 8.190 nan 0.000 0.475 320 K N 4.187 124.688 120.400 0.168 0.000 2.259 320 K HA 0.563 4.877 4.320 -0.011 0.000 0.252 320 K C -0.326 176.274 176.600 -0.001 0.000 0.936 320 K CA -0.891 55.450 56.287 0.090 0.000 0.810 320 K CB 2.359 34.901 32.500 0.070 0.000 1.143 320 K HN 0.511 nan 8.250 nan 0.000 0.427 321 R N 1.797 122.188 120.500 -0.181 0.000 2.298 321 R HA 0.077 4.411 4.340 -0.011 0.000 0.310 321 R C 0.723 176.880 176.300 -0.238 0.000 1.068 321 R CA -0.123 55.672 56.100 -0.508 0.000 0.957 321 R CB 0.569 30.479 30.300 -0.649 0.000 1.003 321 R HN 0.611 nan 8.270 nan 0.000 0.454 322 V N 2.368 122.145 119.914 -0.228 0.000 3.635 322 V HA 0.366 4.480 4.120 -0.011 0.000 0.266 322 V C 0.340 176.377 176.094 -0.095 0.000 1.316 322 V CA 0.085 62.336 62.300 -0.082 0.000 1.060 322 V CB 0.003 31.838 31.823 0.021 0.000 0.820 322 V HN 0.531 nan 8.190 nan 0.000 0.447 323 I N 0.064 120.523 120.570 -0.185 0.000 2.692 323 I HA 0.482 4.645 4.170 -0.011 0.000 0.293 323 I C -1.272 174.768 176.117 -0.128 0.000 1.200 323 I CA -0.413 60.818 61.300 -0.115 0.000 1.036 323 I CB 2.301 40.247 38.000 -0.090 0.000 1.258 323 I HN -0.209 nan 8.210 nan 0.000 0.421 324 D N 4.556 124.902 120.400 -0.088 0.000 3.134 324 D HA 0.270 4.903 4.640 -0.011 0.000 0.248 324 D C -0.418 175.832 176.300 -0.084 0.000 1.273 324 D CA 0.490 54.441 54.000 -0.082 0.000 0.904 324 D CB -0.047 40.714 40.800 -0.064 0.000 1.089 324 D HN 0.427 nan 8.370 nan 0.000 0.478 325 N N -0.859 117.791 118.700 -0.083 0.000 3.378 325 N HA 0.119 4.853 4.740 -0.011 0.000 0.294 325 N C -0.294 175.132 175.510 -0.140 0.000 1.544 325 N CA -0.606 52.338 53.050 -0.178 0.000 0.872 325 N CB 0.575 38.834 38.487 -0.380 0.000 1.670 325 N HN -0.110 nan 8.380 nan 0.000 0.551 326 F N -1.590 118.036 119.950 -0.540 0.000 3.021 326 F HA -0.184 4.337 4.527 -0.010 0.000 0.294 326 F C 1.021 176.533 175.800 -0.480 0.000 0.761 326 F CA 1.177 58.464 58.000 -1.187 0.000 1.102 326 F CB -1.702 36.920 39.000 -0.631 0.000 1.380 326 F HN 0.410 nan 8.300 nan 0.000 0.387 327 G N -1.865 106.967 108.800 0.053 0.000 2.488 327 G HA2 0.350 4.304 3.960 -0.011 0.000 0.318 327 G HA3 0.350 4.304 3.960 -0.011 0.000 0.318 327 G C 0.187 175.320 174.900 0.388 0.000 1.188 327 G CA -0.314 44.950 45.100 0.273 0.000 0.944 327 G HN 0.150 nan 8.290 nan 0.000 0.495 328 Y N 0.566 121.028 120.300 0.270 0.000 2.193 328 Y HA -0.238 4.306 4.550 -0.011 0.000 0.285 328 Y C 2.525 178.519 175.900 0.157 0.000 1.166 328 Y CA 2.391 60.623 58.100 0.219 0.000 1.181 328 Y CB 0.202 38.764 38.460 0.169 0.000 0.976 328 Y HN 0.439 nan 8.280 nan 0.000 0.520 329 N N 0.039 118.904 118.700 0.275 0.000 2.453 329 N HA -0.122 4.611 4.740 -0.011 0.000 0.183 329 N C 0.970 176.516 175.510 0.060 0.000 1.041 329 N CA 1.122 54.264 53.050 0.152 0.000 0.900 329 N CB -0.233 38.338 38.487 0.139 0.000 0.961 329 N HN 0.511 nan 8.380 nan 0.000 0.443 330 Q N -0.868 118.992 119.800 0.100 0.000 2.246 330 Q HA 0.351 4.685 4.340 -0.011 0.000 0.202 330 Q C 0.928 176.919 176.000 -0.015 0.000 0.883 330 Q CA 0.282 56.123 55.803 0.064 0.000 0.952 330 Q CB 0.349 29.161 28.738 0.125 0.000 1.078 330 Q HN 0.320 nan 8.270 nan 0.000 0.493 331 G N -0.980 107.776 108.800 -0.073 0.000 2.175 331 G HA2 -0.232 3.722 3.960 -0.011 0.000 0.244 331 G HA3 -0.232 3.722 3.960 -0.011 0.000 0.244 331 G C -0.556 174.240 174.900 -0.174 0.000 0.982 331 G CA -0.554 44.422 45.100 -0.208 0.000 0.641 331 G HN 0.284 nan 8.290 nan 0.000 0.527 332 W N 1.650 122.911 121.300 -0.066 0.000 2.253 332 W HA 0.707 5.361 4.660 -0.011 0.000 0.322 332 W C 0.862 177.451 176.519 0.117 0.000 1.342 332 W CA -0.184 57.238 57.345 0.128 0.000 1.218 332 W CB 0.538 30.068 29.460 0.116 0.000 1.205 332 W HN -0.010 nan 8.180 nan 0.000 0.551 333 R N 2.332 123.054 120.500 0.370 0.000 2.686 333 R HA 0.281 4.614 4.340 -0.011 0.000 0.283 333 R C 0.467 176.816 176.300 0.081 0.000 0.978 333 R CA -0.827 55.344 56.100 0.118 0.000 0.897 333 R CB 1.496 31.751 30.300 -0.075 0.000 1.192 333 R HN 0.366 nan 8.270 nan 0.000 0.457 334 V N 1.722 121.688 119.914 0.087 0.000 2.332 334 V HA -0.254 3.859 4.120 -0.011 0.000 0.248 334 V C 1.714 177.799 176.094 -0.015 0.000 1.055 334 V CA 2.455 64.780 62.300 0.042 0.000 1.038 334 V CB -0.362 31.484 31.823 0.039 0.000 0.651 334 V HN 0.765 nan 8.190 nan 0.000 0.450 335 D N -0.708 119.666 120.400 -0.043 0.000 2.371 335 D HA -0.140 4.494 4.640 -0.011 0.000 0.221 335 D C 1.628 177.853 176.300 -0.125 0.000 0.986 335 D CA 0.786 54.746 54.000 -0.065 0.000 0.899 335 D CB 0.070 40.837 40.800 -0.056 0.000 0.902 335 D HN 0.442 nan 8.370 nan 0.000 0.530 336 K N -0.765 119.492 120.400 -0.237 0.000 2.511 336 K HA 0.119 4.433 4.320 -0.011 0.000 0.206 336 K C -0.187 176.203 176.600 -0.351 0.000 1.333 336 K CA 0.012 56.045 56.287 -0.423 0.000 0.957 336 K CB 0.947 32.946 32.500 -0.835 0.000 1.172 336 K HN 0.167 nan 8.250 nan 0.000 0.547 337 H N 1.138 120.248 119.070 0.068 0.000 2.917 337 H HA 0.246 4.795 4.556 -0.011 0.000 0.279 337 H C -2.780 172.660 175.328 0.186 0.000 1.211 337 H CA -2.112 54.029 56.048 0.155 0.000 1.534 337 H CB 1.148 31.005 29.762 0.158 0.000 1.581 337 H HN -0.112 nan 8.280 nan 0.000 0.510 338 P HA 0.011 nan 4.420 nan 0.000 0.262 338 P C -0.341 176.886 177.300 -0.120 0.000 1.182 338 P CA 0.289 63.341 63.100 -0.081 0.000 0.761 338 P CB 0.715 32.341 31.700 -0.124 0.000 0.795 339 R N 2.674 122.811 120.500 -0.604 0.000 2.621 339 R HA 0.649 4.983 4.340 -0.011 0.000 0.292 339 R C -0.890 174.836 176.300 -0.956 0.000 0.969 339 R CA -0.507 55.174 56.100 -0.697 0.000 0.887 339 R CB 1.294 30.994 30.300 -0.999 0.000 1.180 339 R HN 0.348 nan 8.270 nan 0.000 0.450 340 F N 0.700 120.631 119.950 -0.032 0.000 2.588 340 F HA 0.467 4.989 4.527 -0.008 0.000 0.314 340 F C -0.290 175.577 175.800 0.112 0.000 1.069 340 F CA -1.068 56.975 58.000 0.072 0.000 0.931 340 F CB 1.858 40.949 39.000 0.151 0.000 1.260 340 F HN 0.025 nan 8.300 nan 0.000 0.465 341 V N 3.133 123.260 119.914 0.354 0.000 2.347 341 V HA 0.758 4.872 4.120 -0.011 0.000 0.280 341 V C -0.852 175.376 176.094 0.223 0.000 1.021 341 V CA -0.652 61.806 62.300 0.265 0.000 0.847 341 V CB 1.455 33.420 31.823 0.237 0.000 0.990 341 V HN 0.620 nan 8.190 nan 0.000 0.444 342 V N 3.804 123.830 119.914 0.186 0.000 3.023 342 V HA 0.431 4.545 4.120 -0.011 0.000 0.294 342 V C -1.448 174.715 176.094 0.115 0.000 1.324 342 V CA -0.634 61.751 62.300 0.142 0.000 0.979 342 V CB 2.444 34.351 31.823 0.139 0.000 1.093 342 V HN 0.885 nan 8.190 nan 0.000 0.434 343 D N 4.274 124.725 120.400 0.085 0.000 2.382 343 D HA 0.271 4.905 4.640 -0.011 0.000 0.259 343 D C 0.731 177.071 176.300 0.067 0.000 1.224 343 D CA 0.404 54.444 54.000 0.067 0.000 0.894 343 D CB 1.080 41.909 40.800 0.047 0.000 1.127 343 D HN 0.556 nan 8.370 nan 0.000 0.487 344 L N 2.655 123.919 121.223 0.069 0.000 2.693 344 L HA 0.111 4.445 4.340 -0.011 0.000 0.235 344 L C 1.717 178.617 176.870 0.051 0.000 1.127 344 L CA 0.276 55.155 54.840 0.065 0.000 0.914 344 L CB 0.310 42.415 42.059 0.076 0.000 1.193 344 L HN 0.469 nan 8.230 nan 0.000 0.502 345 T N -5.497 109.081 114.554 0.040 0.000 3.004 345 T HA 0.272 4.616 4.350 -0.011 0.000 0.266 345 T C 1.373 176.085 174.700 0.021 0.000 0.986 345 T CA 0.524 62.641 62.100 0.028 0.000 0.902 345 T CB 1.015 69.895 68.868 0.020 0.000 1.118 345 T HN 0.239 nan 8.240 nan 0.000 0.522 346 G N 2.951 111.764 108.800 0.023 0.000 2.159 346 G HA2 -0.286 3.668 3.960 -0.011 0.000 0.256 346 G HA3 -0.286 3.668 3.960 -0.011 0.000 0.256 346 G C 0.522 175.428 174.900 0.010 0.000 0.977 346 G CA 0.540 45.651 45.100 0.018 0.000 0.652 346 G HN 0.744 nan 8.290 nan 0.000 0.531 347 D N 0.004 120.406 120.400 0.003 0.000 2.339 347 D HA 0.330 4.964 4.640 -0.011 0.000 0.217 347 D C 1.870 178.166 176.300 -0.006 0.000 1.050 347 D CA 0.771 54.768 54.000 -0.006 0.000 0.856 347 D CB -0.608 40.182 40.800 -0.017 0.000 0.922 347 D HN 1.554 nan 8.370 nan 0.000 0.518 348 G N -0.152 108.650 108.800 0.003 0.000 2.184 348 G HA2 -0.301 3.653 3.960 -0.011 0.000 0.264 348 G HA3 -0.301 3.653 3.960 -0.011 0.000 0.264 348 G C 0.242 175.144 174.900 0.003 0.000 0.975 348 G CA 0.347 45.451 45.100 0.006 0.000 0.642 348 G HN 0.480 nan 8.290 nan 0.000 0.536 349 C N 2.154 121.448 119.300 -0.011 0.000 2.239 349 C HA 0.796 5.250 4.460 -0.011 0.000 0.325 349 C C 1.231 176.217 174.990 -0.008 0.000 1.231 349 C CA -0.540 58.463 59.018 -0.025 0.000 1.652 349 C CB -0.059 27.636 27.740 -0.074 0.000 2.284 349 C HN 1.024 nan 8.230 nan 0.000 0.499 350 A N 3.959 126.801 122.820 0.037 0.000 2.498 350 A HA 0.385 4.699 4.320 -0.011 0.000 0.239 350 A C 0.250 177.915 177.584 0.135 0.000 1.068 350 A CA 0.374 52.465 52.037 0.088 0.000 0.766 350 A CB 0.244 19.313 19.000 0.116 0.000 1.003 350 A HN 0.856 nan 8.150 nan 0.000 0.497 351 D N 0.215 120.715 120.400 0.166 0.000 2.506 351 D HA 0.606 5.240 4.640 -0.011 0.000 0.254 351 D C -0.535 175.904 176.300 0.231 0.000 1.089 351 D CA -0.055 54.095 54.000 0.250 0.000 1.050 351 D CB 1.317 42.213 40.800 0.159 0.000 1.221 351 D HN 0.412 nan 8.370 nan 0.000 0.589 352 I N 0.760 121.429 120.570 0.165 0.000 2.433 352 I HA 0.322 4.486 4.170 -0.011 0.000 0.292 352 I C -0.611 175.462 176.117 -0.074 0.000 1.001 352 I CA -0.882 60.385 61.300 -0.055 0.000 1.119 352 I CB 2.313 40.059 38.000 -0.422 0.000 1.289 352 I HN -0.096 nan 8.210 nan 0.000 0.438 353 V N 5.195 125.089 119.914 -0.032 0.000 2.709 353 V HA 0.908 5.022 4.120 -0.011 0.000 0.308 353 V C -0.480 175.643 176.094 0.048 0.000 1.062 353 V CA -0.092 62.236 62.300 0.046 0.000 0.901 353 V CB 1.963 33.839 31.823 0.088 0.000 1.003 353 V HN 0.829 nan 8.190 nan 0.000 0.425 354 G N 4.741 113.690 108.800 0.248 0.000 2.687 354 G HA2 0.614 4.567 3.960 -0.011 0.000 0.301 354 G HA3 0.614 4.567 3.960 -0.011 0.000 0.301 354 G C -1.319 173.900 174.900 0.533 0.000 1.416 354 G CA -0.536 44.829 45.100 0.442 0.000 1.005 354 G HN 0.578 nan 8.290 nan 0.000 0.509 355 F N 2.663 122.891 119.950 0.463 0.000 2.462 355 F HA 0.418 4.938 4.527 -0.012 0.000 0.354 355 F C 1.396 177.329 175.800 0.222 0.000 1.192 355 F CA -0.158 58.007 58.000 0.274 0.000 1.173 355 F CB 1.132 40.218 39.000 0.144 0.000 1.402 355 F HN 0.559 nan 8.300 nan 0.000 0.595 356 G N 1.603 110.505 108.800 0.169 0.000 2.516 356 G HA2 0.064 4.018 3.960 -0.011 0.000 0.276 356 G HA3 0.064 4.018 3.960 -0.011 0.000 0.276 356 G C 0.795 175.425 174.900 -0.450 0.000 1.390 356 G CA -0.230 44.535 45.100 -0.558 0.000 1.050 356 G HN 0.522 nan 8.290 nan 0.000 0.519 357 E N -0.695 119.068 120.200 -0.728 0.000 2.051 357 E HA -0.089 4.254 4.350 -0.011 0.000 0.192 357 E C 1.905 178.452 176.600 -0.089 0.000 0.991 357 E CA 2.093 58.333 56.400 -0.267 0.000 0.799 357 E CB -0.055 29.481 29.700 -0.275 0.000 0.748 357 E HN 0.558 nan 8.360 nan 0.000 0.449 358 N N -1.695 116.956 118.700 -0.081 0.000 2.239 358 N HA 0.215 4.948 4.740 -0.011 0.000 0.208 358 N C -1.031 174.421 175.510 -0.096 0.000 1.200 358 N CA -0.015 53.008 53.050 -0.046 0.000 0.895 358 N CB 1.253 39.726 38.487 -0.023 0.000 1.085 358 N HN -0.142 nan 8.380 nan 0.000 0.500 359 S N -0.152 115.466 115.700 -0.137 0.000 2.588 359 S HA 0.437 4.901 4.470 -0.011 0.000 0.275 359 S C -0.752 173.657 174.600 -0.318 0.000 1.130 359 S CA -0.769 57.206 58.200 -0.376 0.000 0.855 359 S CB 2.512 65.169 63.200 -0.905 0.000 1.116 359 S HN -0.213 nan 8.310 nan 0.000 0.472 360 V N 2.089 121.799 119.914 -0.340 0.000 2.488 360 V HA 0.301 4.415 4.120 -0.011 0.000 0.277 360 V C -0.987 174.940 176.094 -0.279 0.000 1.046 360 V CA -0.094 62.057 62.300 -0.248 0.000 0.986 360 V CB -0.112 31.502 31.823 -0.347 0.000 0.989 360 V HN 0.799 nan 8.190 nan 0.000 0.475 361 W N 2.929 124.302 121.300 0.122 0.000 2.606 361 W HA 0.770 5.424 4.660 -0.010 0.000 0.332 361 W C 0.060 176.756 176.519 0.295 0.000 1.052 361 W CA -0.383 57.074 57.345 0.187 0.000 1.223 361 W CB 1.807 31.365 29.460 0.163 0.000 1.383 361 W HN 0.667 nan 8.180 nan 0.000 0.524 362 A N 1.727 124.842 122.820 0.491 0.000 2.423 362 A HA 0.824 5.138 4.320 -0.011 0.000 0.304 362 A C -1.613 176.228 177.584 0.429 0.000 1.104 362 A CA -0.679 51.588 52.037 0.384 0.000 0.757 362 A CB 1.635 20.753 19.000 0.197 0.000 1.313 362 A HN 0.772 nan 8.150 nan 0.000 0.423 363 C N 3.300 122.789 119.300 0.315 0.000 2.505 363 C HA 0.669 5.122 4.460 -0.011 0.000 0.342 363 C C -1.215 173.999 174.990 0.373 0.000 1.121 363 C CA -0.776 58.439 59.018 0.328 0.000 1.306 363 C CB 0.431 28.360 27.740 0.315 0.000 1.897 363 C HN 0.767 nan 8.230 nan 0.000 0.446 364 M N 5.399 125.182 119.600 0.306 0.000 2.157 364 M HA 0.303 4.776 4.480 -0.011 0.000 0.354 364 M C 0.247 176.550 176.300 0.005 0.000 1.170 364 M CA -0.259 55.148 55.300 0.178 0.000 1.060 364 M CB 0.640 33.296 32.600 0.092 0.000 1.615 364 M HN 0.729 nan 8.290 nan 0.000 0.460 365 N N 2.951 121.457 118.700 -0.323 0.000 2.292 365 N HA -0.059 4.675 4.740 -0.011 0.000 0.258 365 N C 0.626 175.923 175.510 -0.354 0.000 1.261 365 N CA 0.588 53.167 53.050 -0.786 0.000 0.845 365 N CB 0.855 38.981 38.487 -0.602 0.000 1.064 365 N HN 0.520 nan 8.380 nan 0.000 0.471 366 K N 2.262 122.465 120.400 -0.328 0.000 2.439 366 K HA -0.027 4.287 4.320 -0.011 0.000 0.197 366 K C 0.951 177.472 176.600 -0.132 0.000 1.041 366 K CA 0.783 56.974 56.287 -0.161 0.000 0.970 366 K CB 0.136 32.567 32.500 -0.114 0.000 0.773 366 K HN 0.825 nan 8.250 nan 0.000 0.479 367 G N 2.432 111.130 108.800 -0.170 0.000 2.192 367 G HA2 -0.161 3.792 3.960 -0.011 0.000 0.193 367 G HA3 -0.161 3.792 3.960 -0.011 0.000 0.193 367 G C 0.007 174.849 174.900 -0.097 0.000 0.999 367 G CA 0.268 45.301 45.100 -0.113 0.000 0.659 367 G HN 0.431 nan 8.290 nan 0.000 0.503 368 D N -0.934 119.396 120.400 -0.116 0.000 2.636 368 D HA 0.435 5.069 4.640 -0.011 0.000 0.270 368 D C 1.523 177.783 176.300 -0.066 0.000 1.430 368 D CA 0.536 54.493 54.000 -0.072 0.000 0.796 368 D CB -0.272 40.500 40.800 -0.047 0.000 1.117 368 D HN 1.495 nan 8.370 nan 0.000 0.480 369 G N 0.529 109.255 108.800 -0.122 0.000 2.199 369 G HA2 -0.270 3.684 3.960 -0.011 0.000 0.254 369 G HA3 -0.270 3.684 3.960 -0.011 0.000 0.254 369 G C 0.487 175.384 174.900 -0.005 0.000 0.982 369 G CA 0.582 45.653 45.100 -0.048 0.000 0.632 369 G HN 0.877 nan 8.290 nan 0.000 0.529 370 T N -1.458 113.042 114.554 -0.091 0.000 2.943 370 T HA 0.767 5.110 4.350 -0.011 0.000 0.284 370 T C -0.266 174.326 174.700 -0.180 0.000 1.015 370 T CA -0.762 61.348 62.100 0.016 0.000 1.042 370 T CB 2.104 70.986 68.868 0.023 0.000 1.055 370 T HN 0.356 nan 8.240 nan 0.000 0.500 371 F N -0.342 119.605 119.950 -0.005 0.000 2.561 371 F HA 0.661 5.182 4.527 -0.011 0.000 0.321 371 F C 1.155 176.965 175.800 0.016 0.000 1.065 371 F CA -0.804 57.198 58.000 0.005 0.000 0.934 371 F CB 1.974 40.972 39.000 -0.003 0.000 1.215 371 F HN 0.996 nan 8.300 nan 0.000 0.471 372 G N 0.924 109.837 108.800 0.187 0.000 2.516 372 G HA2 0.470 4.423 3.960 -0.011 0.000 0.276 372 G HA3 0.470 4.423 3.960 -0.011 0.000 0.276 372 G C -2.602 172.397 174.900 0.164 0.000 1.390 372 G CA -1.125 44.058 45.100 0.138 0.000 1.050 372 G HN 0.363 nan 8.290 nan 0.000 0.519 373 P HA 0.199 nan 4.420 nan 0.000 0.274 373 P C 0.046 177.443 177.300 0.163 0.000 1.246 373 P CA -0.442 62.728 63.100 0.118 0.000 0.795 373 P CB 1.225 32.980 31.700 0.093 0.000 1.006 374 I N 1.269 121.928 120.570 0.149 0.000 2.752 374 I HA 0.032 4.196 4.170 -0.011 0.000 0.287 374 I C 0.128 176.423 176.117 0.297 0.000 1.188 374 I CA 0.109 61.539 61.300 0.217 0.000 1.427 374 I CB 0.119 38.126 38.000 0.013 0.000 1.365 374 I HN 0.228 nan 8.210 nan 0.000 0.585 375 M N 7.860 127.690 119.600 0.383 0.000 2.253 375 M HA 0.341 4.815 4.480 -0.011 0.000 0.314 375 M C -0.597 175.854 176.300 0.251 0.000 1.019 375 M CA -0.582 54.890 55.300 0.286 0.000 0.932 375 M CB 1.760 34.466 32.600 0.176 0.000 1.606 375 M HN 0.386 nan 8.290 nan 0.000 0.430 376 K N 3.549 123.948 120.400 -0.002 0.000 2.310 376 K HA 0.317 4.631 4.320 -0.011 0.000 0.290 376 K C 0.011 176.426 176.600 -0.309 0.000 1.077 376 K CA -0.101 55.856 56.287 -0.551 0.000 0.922 376 K CB 0.663 32.714 32.500 -0.748 0.000 1.057 376 K HN 0.838 nan 8.250 nan 0.000 0.479 377 L N 4.505 125.544 121.223 -0.306 0.000 2.189 377 L HA 0.293 4.627 4.340 -0.011 0.000 0.199 377 L C 0.952 177.707 176.870 -0.191 0.000 1.074 377 L CA 0.418 55.152 54.840 -0.178 0.000 0.783 377 L CB 0.208 42.187 42.059 -0.133 0.000 0.955 377 L HN 0.648 nan 8.230 nan 0.000 0.460 378 I N -1.275 119.143 120.570 -0.253 0.000 2.800 378 I HA 0.121 4.284 4.170 -0.011 0.000 0.294 378 I C -1.685 174.294 176.117 -0.230 0.000 1.538 378 I CA -0.603 60.577 61.300 -0.200 0.000 1.010 378 I CB 2.443 40.361 38.000 -0.135 0.000 1.381 378 I HN -0.102 nan 8.210 nan 0.000 0.462 379 D N 5.406 125.701 120.400 -0.175 0.000 2.781 379 D HA 0.395 5.029 4.640 -0.011 0.000 0.254 379 D C -1.031 175.207 176.300 -0.105 0.000 1.213 379 D CA 0.300 54.209 54.000 -0.152 0.000 0.994 379 D CB 0.237 40.964 40.800 -0.121 0.000 1.019 379 D HN 0.352 nan 8.370 nan 0.000 0.514 380 D N -0.290 120.035 120.400 -0.126 0.000 2.639 380 D HA 0.262 4.895 4.640 -0.011 0.000 0.271 380 D C 0.197 176.351 176.300 -0.244 0.000 1.254 380 D CA -0.548 53.375 54.000 -0.129 0.000 0.810 380 D CB 1.215 41.952 40.800 -0.106 0.000 1.351 380 D HN -0.026 nan 8.370 nan 0.000 0.427 381 M N -0.333 118.945 119.600 -0.536 0.000 2.537 381 M HA -0.202 4.272 4.480 -0.011 0.000 0.205 381 M C -0.357 175.627 176.300 -0.527 0.000 0.450 381 M CA 0.977 55.565 55.300 -1.186 0.000 0.553 381 M CB -2.323 29.860 32.600 -0.695 0.000 2.046 381 M HN 0.539 nan 8.290 nan 0.000 0.797 382 T N -5.178 109.264 114.554 -0.187 0.000 2.907 382 T HA 0.611 4.954 4.350 -0.011 0.000 0.290 382 T C 0.784 175.605 174.700 0.201 0.000 1.066 382 T CA -0.690 61.453 62.100 0.073 0.000 1.012 382 T CB 2.134 71.016 68.868 0.023 0.000 1.184 382 T HN -0.086 nan 8.240 nan 0.000 0.522 383 V N 1.568 121.591 119.914 0.182 0.000 2.287 383 V HA -0.215 3.899 4.120 -0.011 0.000 0.248 383 V C 3.137 179.299 176.094 0.114 0.000 1.053 383 V CA 2.819 65.213 62.300 0.156 0.000 1.027 383 V CB -1.253 30.660 31.823 0.151 0.000 0.646 383 V HN 1.115 nan 8.190 nan 0.000 0.447 384 S N -0.280 115.469 115.700 0.081 0.000 2.400 384 S HA -0.209 4.254 4.470 -0.011 0.000 0.232 384 S C 1.629 176.270 174.600 0.068 0.000 1.025 384 S CA 1.197 59.428 58.200 0.050 0.000 0.993 384 S CB -0.311 62.901 63.200 0.021 0.000 0.808 384 S HN 0.548 nan 8.310 nan 0.000 0.478 385 K N 0.891 121.367 120.400 0.128 0.000 2.446 385 K HA 0.309 4.622 4.320 -0.011 0.000 0.203 385 K C 1.140 177.851 176.600 0.185 0.000 1.027 385 K CA 0.545 56.927 56.287 0.158 0.000 1.166 385 K CB 0.195 32.808 32.500 0.187 0.000 0.869 385 K HN 0.621 nan 8.250 nan 0.000 0.504 386 G N 0.879 109.758 108.800 0.131 0.000 2.159 386 G HA2 -0.194 3.760 3.960 -0.011 0.000 0.227 386 G HA3 -0.194 3.760 3.960 -0.011 0.000 0.227 386 G C -0.655 174.189 174.900 -0.094 0.000 0.986 386 G CA -0.546 44.545 45.100 -0.015 0.000 0.651 386 G HN 0.198 nan 8.290 nan 0.000 0.523 387 W N 1.796 123.071 121.300 -0.042 0.000 2.335 387 W HA 0.608 5.261 4.660 -0.012 0.000 0.306 387 W C 0.860 177.355 176.519 -0.040 0.000 1.216 387 W CA 0.372 57.694 57.345 -0.039 0.000 1.237 387 W CB 1.217 30.663 29.460 -0.024 0.000 1.243 387 W HN 0.435 nan 8.180 nan 0.000 0.493 388 T N 0.520 115.125 114.554 0.086 0.000 2.907 388 T HA 0.386 4.729 4.350 -0.011 0.000 0.292 388 T C 0.685 175.408 174.700 0.040 0.000 1.043 388 T CA -0.902 61.217 62.100 0.032 0.000 1.003 388 T CB 1.304 70.146 68.868 -0.043 0.000 1.084 388 T HN 0.405 nan 8.240 nan 0.000 0.483 389 L N 0.639 121.873 121.223 0.018 0.000 2.127 389 L HA -0.175 4.159 4.340 -0.011 0.000 0.211 389 L C 2.653 179.536 176.870 0.021 0.000 1.089 389 L CA 1.519 56.368 54.840 0.016 0.000 0.757 389 L CB -0.435 41.622 42.059 -0.004 0.000 0.899 389 L HN 0.742 nan 8.230 nan 0.000 0.434 390 Q N -0.120 119.683 119.800 0.005 0.000 2.123 390 Q HA -0.121 4.212 4.340 -0.011 0.000 0.199 390 Q C 1.593 177.618 176.000 0.042 0.000 0.966 390 Q CA 1.282 57.094 55.803 0.015 0.000 0.845 390 Q CB 0.086 28.818 28.738 -0.010 0.000 0.907 390 Q HN 0.370 nan 8.270 nan 0.000 0.439 391 K N -0.314 120.082 120.400 -0.007 0.000 2.374 391 K HA 0.181 4.495 4.320 -0.011 0.000 0.202 391 K C -0.119 176.511 176.600 0.049 0.000 1.040 391 K CA 0.319 56.610 56.287 0.007 0.000 1.085 391 K CB 1.214 33.489 32.500 -0.376 0.000 0.873 391 K HN 0.197 nan 8.250 nan 0.000 0.539 392 T N -2.730 111.856 114.554 0.052 0.000 2.883 392 T HA 0.597 4.941 4.350 -0.011 0.000 0.296 392 T C -0.742 174.051 174.700 0.155 0.000 1.117 392 T CA -0.790 61.376 62.100 0.108 0.000 1.006 392 T CB 2.015 70.936 68.868 0.089 0.000 1.191 392 T HN -0.216 nan 8.240 nan 0.000 0.508 393 V N 1.313 121.363 119.914 0.228 0.000 2.588 393 V HA 0.690 4.804 4.120 -0.011 0.000 0.304 393 V C -0.356 175.784 176.094 0.076 0.000 1.042 393 V CA -0.917 61.423 62.300 0.067 0.000 0.877 393 V CB 1.750 33.553 31.823 -0.033 0.000 0.996 393 V HN 0.922 nan 8.190 nan 0.000 0.425 394 R N 3.071 123.431 120.500 -0.234 0.000 2.686 394 R HA 0.760 5.094 4.340 -0.011 0.000 0.286 394 R C -1.886 174.153 176.300 -0.435 0.000 0.969 394 R CA -0.677 55.226 56.100 -0.328 0.000 0.898 394 R CB 2.438 32.300 30.300 -0.730 0.000 1.183 394 R HN 0.650 nan 8.270 nan 0.000 0.456 395 Y N -0.121 120.163 120.300 -0.026 0.000 2.553 395 Y HA 0.574 5.119 4.550 -0.009 0.000 0.347 395 Y C -0.114 175.702 175.900 -0.138 0.000 1.019 395 Y CA -1.095 56.891 58.100 -0.190 0.000 1.032 395 Y CB 2.132 40.542 38.460 -0.084 0.000 1.284 395 Y HN 0.671 nan 8.280 nan 0.000 0.466 396 A N 1.573 124.265 122.820 -0.213 0.000 2.331 396 A HA 0.870 5.184 4.320 -0.011 0.000 0.283 396 A C -0.579 176.979 177.584 -0.043 0.000 1.142 396 A CA 0.212 52.222 52.037 -0.045 0.000 0.812 396 A CB -0.019 18.944 19.000 -0.061 0.000 1.074 396 A HN 1.062 nan 8.150 nan 0.000 0.497 397 A N 2.525 125.347 122.820 0.003 0.000 2.566 397 A HA 0.594 4.907 4.320 -0.011 0.000 0.297 397 A C -0.919 176.661 177.584 -0.006 0.000 1.059 397 A CA -0.851 51.169 52.037 -0.028 0.000 0.691 397 A CB 0.775 19.748 19.000 -0.044 0.000 1.282 397 A HN 0.796 nan 8.150 nan 0.000 0.401 398 N N 2.136 120.824 118.700 -0.020 0.000 2.555 398 N HA 0.347 5.081 4.740 -0.011 0.000 0.244 398 N C 0.951 176.427 175.510 -0.056 0.000 1.114 398 N CA -0.327 52.720 53.050 -0.006 0.000 0.963 398 N CB 0.460 38.948 38.487 0.002 0.000 1.276 398 N HN 0.623 nan 8.380 nan 0.000 0.510 399 L N 0.755 121.929 121.223 -0.082 0.000 2.191 399 L HA -0.099 4.235 4.340 -0.011 0.000 0.212 399 L C -0.238 176.237 176.870 -0.659 0.000 1.103 399 L CA 1.091 55.744 54.840 -0.312 0.000 0.769 399 L CB -0.185 41.718 42.059 -0.260 0.000 0.908 399 L HN 0.515 nan 8.230 nan 0.000 0.438 400 Y N -0.345 119.971 120.300 0.026 0.000 2.329 400 Y HA 0.607 5.147 4.550 -0.016 0.000 0.328 400 Y C -0.169 175.735 175.900 0.006 0.000 0.992 400 Y CA -0.644 57.460 58.100 0.007 0.000 1.151 400 Y CB 1.181 39.641 38.460 0.001 0.000 1.150 400 Y HN -0.189 nan 8.280 nan 0.000 0.450 401 L N 0.000 121.288 121.223 0.108 0.000 2.949 401 L HA 0.000 4.334 4.340 -0.011 0.000 0.249 401 L CA 0.000 54.880 54.840 0.066 0.000 0.813 401 L CB 0.000 42.078 42.059 0.031 0.000 0.961 401 L HN 0.000 nan 8.230 nan 0.000 0.502