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 1fba_1_D DATA FIRST_RESID 1 DATA SEQUENCE TTYFNYPSKE LQDELREIAQ KIVAPGKGIL AADESGPTMG KRLQDIGVEN DATA SEQUENCE TEDNRRAYRQ LLFSTDPKLA ENISGVILFH ETLYQKADDG TPFAEILKKK DATA SEQUENCE GIILGIKVDK GVVPLFGSED EVTTQGLDDL AARCAQYKKD GCDFAKWRCV DATA SEQUENCE LKIGKNTPSY QSILENANVL ARYASICQSQ RIVPIVEPEV LPDGDHDLDR DATA SEQUENCE AQKVTETVLA AVYKALSDHH VYLEGTLLKP NMVTAGQSXA KKNTPEEIAL DATA SEQUENCE ATVQALRRTV PAAVTGVTFL SGGQSEEEAT VNLSAINNVP LIRPWALTFS DATA SEQUENCE YGRALQASVL RAWAGKKENI AAGQNELLKR AKANGDAAQG KYVXAGSAGX DATA SEQUENCE AGSGSLFVAN HAY 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.864 174.700 0.273 0.000 1.109 1 T CA 0.000 62.202 62.100 0.170 0.000 1.349 1 T CB 0.000 68.992 68.868 0.206 0.000 0.612 2 T N -1.208 113.463 114.554 0.195 0.000 3.037 2 T HA 0.190 4.585 4.350 0.074 0.000 0.252 2 T C 0.266 174.949 174.700 -0.029 0.000 1.073 2 T CA 0.339 62.497 62.100 0.096 0.000 1.091 2 T CB -0.155 68.647 68.868 -0.110 0.000 0.935 2 T HN 0.510 nan 8.240 nan 0.000 0.488 3 Y N 2.951 123.308 120.300 0.095 0.000 2.454 3 Y HA 0.553 5.148 4.550 0.075 0.000 0.345 3 Y C -0.343 175.568 175.900 0.019 0.000 0.970 3 Y CA -2.038 56.042 58.100 -0.034 0.000 1.204 3 Y CB 0.054 38.503 38.460 -0.019 0.000 1.122 3 Y HN 0.391 nan 8.280 nan 0.000 0.514 4 F N -0.043 119.813 119.950 -0.157 0.000 2.779 4 F HA 0.586 5.158 4.527 0.074 0.000 0.316 4 F C -1.623 173.974 175.800 -0.338 0.000 1.164 4 F CA -1.447 56.363 58.000 -0.317 0.000 0.924 4 F CB 1.360 39.867 39.000 -0.822 0.000 1.348 4 F HN 0.043 nan 8.300 nan 0.000 0.467 5 N N 1.024 119.660 118.700 -0.105 0.000 2.392 5 N HA 0.276 5.060 4.740 0.074 0.000 0.283 5 N C -1.453 174.036 175.510 -0.034 0.000 1.003 5 N CA -0.424 52.527 53.050 -0.164 0.000 0.892 5 N CB 1.412 39.877 38.487 -0.037 0.000 1.193 5 N HN 0.513 nan 8.380 nan 0.000 0.487 6 Y N 1.310 121.600 120.300 -0.016 0.000 2.426 6 Y HA 0.188 4.783 4.550 0.075 0.000 0.344 6 Y C -1.263 174.633 175.900 -0.006 0.000 1.256 6 Y CA -1.216 56.915 58.100 0.052 0.000 1.451 6 Y CB -0.511 37.941 38.460 -0.013 0.000 1.342 6 Y HN 0.388 nan 8.280 nan 0.000 0.600 7 P HA 0.054 nan 4.420 nan 0.000 0.270 7 P C -0.625 176.657 177.300 -0.031 0.000 1.223 7 P CA -0.458 62.645 63.100 0.004 0.000 0.785 7 P CB 0.342 31.979 31.700 -0.106 0.000 0.923 8 S N 0.668 116.346 115.700 -0.035 0.000 2.569 8 S HA -0.019 4.495 4.470 0.074 0.000 0.274 8 S C 1.290 175.840 174.600 -0.083 0.000 1.353 8 S CA -0.251 57.925 58.200 -0.040 0.000 1.023 8 S CB 0.437 63.620 63.200 -0.029 0.000 0.876 8 S HN 0.564 nan 8.310 nan 0.000 0.540 9 K N 0.902 121.261 120.400 -0.068 0.000 2.103 9 K HA -0.200 4.165 4.320 0.074 0.000 0.207 9 K C 1.550 178.104 176.600 -0.077 0.000 1.048 9 K CA 1.923 58.160 56.287 -0.084 0.000 0.930 9 K CB -0.298 32.169 32.500 -0.055 0.000 0.716 9 K HN 0.720 nan 8.250 nan 0.000 0.444 10 E N 0.950 121.118 120.200 -0.053 0.000 2.077 10 E HA -0.183 4.211 4.350 0.074 0.000 0.193 10 E C 1.783 178.358 176.600 -0.042 0.000 0.989 10 E CA 0.958 57.336 56.400 -0.037 0.000 0.800 10 E CB -0.278 29.408 29.700 -0.023 0.000 0.746 10 E HN 0.235 nan 8.360 nan 0.000 0.452 11 L N 0.883 122.072 121.223 -0.058 0.000 2.056 11 L HA -0.176 4.209 4.340 0.074 0.000 0.207 11 L C 1.941 178.754 176.870 -0.094 0.000 1.078 11 L CA 1.752 56.559 54.840 -0.056 0.000 0.749 11 L CB -0.463 41.566 42.059 -0.050 0.000 0.901 11 L HN 0.100 nan 8.230 nan 0.000 0.433 12 Q N -0.417 119.254 119.800 -0.215 0.000 2.045 12 Q HA -0.259 4.125 4.340 0.074 0.000 0.206 12 Q C 1.895 177.869 176.000 -0.043 0.000 0.991 12 Q CA 2.102 57.674 55.803 -0.383 0.000 0.851 12 Q CB -0.333 28.057 28.738 -0.580 0.000 0.911 12 Q HN 0.550 nan 8.270 nan 0.000 0.418 13 D N 0.212 120.593 120.400 -0.032 0.000 2.104 13 D HA -0.190 4.495 4.640 0.074 0.000 0.194 13 D C 1.699 178.021 176.300 0.036 0.000 0.994 13 D CA 1.153 55.165 54.000 0.019 0.000 0.830 13 D CB -0.242 40.557 40.800 -0.001 0.000 0.959 13 D HN 0.341 nan 8.370 nan 0.000 0.452 14 E N 0.307 120.520 120.200 0.022 0.000 2.051 14 E HA -0.144 4.250 4.350 0.074 0.000 0.192 14 E C 2.321 178.954 176.600 0.054 0.000 0.991 14 E CA 0.609 57.028 56.400 0.031 0.000 0.799 14 E CB -0.094 29.619 29.700 0.022 0.000 0.748 14 E HN 0.209 nan 8.360 nan 0.000 0.449 15 L N 0.319 121.590 121.223 0.081 0.000 2.056 15 L HA -0.146 4.238 4.340 0.074 0.000 0.207 15 L C 2.992 179.933 176.870 0.117 0.000 1.078 15 L CA 1.271 56.180 54.840 0.114 0.000 0.749 15 L CB -0.465 41.699 42.059 0.176 0.000 0.901 15 L HN 0.149 nan 8.230 nan 0.000 0.433 16 R N 0.381 120.981 120.500 0.167 0.000 2.081 16 R HA -0.227 4.157 4.340 0.074 0.000 0.235 16 R C 2.270 178.598 176.300 0.047 0.000 1.131 16 R CA 1.878 58.048 56.100 0.117 0.000 0.960 16 R CB -0.149 30.249 30.300 0.164 0.000 0.856 16 R HN 0.387 nan 8.270 nan 0.000 0.436 17 E N 0.430 120.657 120.200 0.045 0.000 2.051 17 E HA -0.213 4.182 4.350 0.074 0.000 0.192 17 E C 2.013 178.616 176.600 0.004 0.000 0.991 17 E CA 1.579 57.990 56.400 0.018 0.000 0.799 17 E CB -0.137 29.574 29.700 0.019 0.000 0.748 17 E HN 0.412 nan 8.360 nan 0.000 0.449 18 I N 1.210 121.788 120.570 0.012 0.000 2.163 18 I HA -0.305 3.910 4.170 0.074 0.000 0.243 18 I C 2.663 178.750 176.117 -0.050 0.000 1.085 18 I CA 1.244 62.543 61.300 -0.002 0.000 1.347 18 I CB -0.407 37.614 38.000 0.036 0.000 1.044 18 I HN 0.206 nan 8.210 nan 0.000 0.408 19 A N 0.026 122.821 122.820 -0.042 0.000 1.908 19 A HA -0.285 4.080 4.320 0.074 0.000 0.218 19 A C 2.269 179.796 177.584 -0.095 0.000 1.181 19 A CA 1.787 53.773 52.037 -0.085 0.000 0.627 19 A CB -0.691 18.275 19.000 -0.057 0.000 0.818 19 A HN 0.483 nan 8.150 nan 0.000 0.445 20 Q N -0.530 119.235 119.800 -0.058 0.000 2.084 20 Q HA -0.167 4.218 4.340 0.074 0.000 0.202 20 Q C 2.114 178.074 176.000 -0.067 0.000 0.978 20 Q CA 1.709 57.480 55.803 -0.053 0.000 0.844 20 Q CB -0.159 28.561 28.738 -0.029 0.000 0.898 20 Q HN 0.646 nan 8.270 nan 0.000 0.426 21 K N 0.339 120.699 120.400 -0.067 0.000 2.057 21 K HA -0.126 4.239 4.320 0.074 0.000 0.207 21 K C 1.979 178.510 176.600 -0.114 0.000 1.049 21 K CA 1.078 57.323 56.287 -0.071 0.000 0.931 21 K CB -0.105 32.365 32.500 -0.051 0.000 0.714 21 K HN 0.201 nan 8.250 nan 0.000 0.440 22 I N 0.946 121.413 120.570 -0.170 0.000 2.286 22 I HA -0.198 4.016 4.170 0.074 0.000 0.248 22 I C 1.719 177.693 176.117 -0.239 0.000 1.115 22 I CA 1.020 62.163 61.300 -0.262 0.000 1.392 22 I CB -0.057 37.684 38.000 -0.431 0.000 1.065 22 I HN 0.002 nan 8.210 nan 0.000 0.418 23 V N -1.476 118.328 119.914 -0.183 0.000 3.099 23 V HA 0.535 4.700 4.120 0.074 0.000 0.356 23 V C 0.877 176.910 176.094 -0.101 0.000 1.364 23 V CA -0.736 61.470 62.300 -0.157 0.000 1.229 23 V CB -1.124 30.618 31.823 -0.135 0.000 1.227 23 V HN 0.152 nan 8.190 nan 0.000 0.493 24 A N 1.842 124.607 122.820 -0.090 0.000 2.520 24 A HA 0.473 4.837 4.320 0.074 0.000 0.235 24 A C -1.917 175.643 177.584 -0.041 0.000 1.065 24 A CA -0.669 51.336 52.037 -0.053 0.000 0.764 24 A CB -0.658 18.315 19.000 -0.046 0.000 1.002 24 A HN 0.517 nan 8.150 nan 0.000 0.502 25 P HA 0.180 nan 4.420 nan 0.000 0.260 25 P C 0.985 178.294 177.300 0.014 0.000 1.172 25 P CA 1.908 65.010 63.100 0.004 0.000 0.760 25 P CB 0.288 31.994 31.700 0.010 0.000 0.773 26 G N 1.864 110.685 108.800 0.036 0.000 2.179 26 G HA2 -0.247 3.757 3.960 0.074 0.000 0.260 26 G HA3 -0.247 3.757 3.960 0.074 0.000 0.260 26 G C -0.009 174.938 174.900 0.079 0.000 0.977 26 G CA -0.036 45.105 45.100 0.070 0.000 0.641 26 G HN 0.564 nan 8.290 nan 0.000 0.533 27 K N -0.161 120.236 120.400 -0.005 0.000 2.267 27 K HA 0.719 5.084 4.320 0.074 0.000 0.246 27 K C 0.336 176.708 176.600 -0.379 0.000 0.954 27 K CA -0.289 55.945 56.287 -0.088 0.000 0.824 27 K CB 2.288 34.729 32.500 -0.098 0.000 1.167 27 K HN 0.439 nan 8.250 nan 0.000 0.431 28 G N 0.917 109.288 108.800 -0.715 0.000 2.721 28 G HA2 0.590 4.595 3.960 0.074 0.000 0.296 28 G HA3 0.590 4.595 3.960 0.074 0.000 0.296 28 G C -1.325 173.093 174.900 -0.804 0.000 1.383 28 G CA -0.818 43.396 45.100 -1.476 0.000 0.788 28 G HN 0.427 nan 8.290 nan 0.000 0.500 29 I N 0.129 120.300 120.570 -0.666 0.000 2.460 29 I HA 0.411 4.625 4.170 0.074 0.000 0.298 29 I C -0.767 175.405 176.117 0.090 0.000 0.989 29 I CA -0.779 60.420 61.300 -0.169 0.000 1.173 29 I CB 2.029 39.968 38.000 -0.102 0.000 1.338 29 I HN 0.285 nan 8.210 nan 0.000 0.456 30 L N 6.497 127.814 121.223 0.157 0.000 2.262 30 L HA 0.622 5.007 4.340 0.074 0.000 0.288 30 L C 0.024 177.006 176.870 0.186 0.000 1.035 30 L CA -0.185 54.779 54.840 0.207 0.000 0.820 30 L CB 0.903 43.072 42.059 0.183 0.000 1.204 30 L HN 0.662 nan 8.230 nan 0.000 0.424 31 A N 4.829 127.766 122.820 0.194 0.000 2.343 31 A HA 0.663 5.028 4.320 0.074 0.000 0.305 31 A C 0.602 178.274 177.584 0.147 0.000 1.308 31 A CA 0.180 52.316 52.037 0.165 0.000 0.949 31 A CB 0.049 19.148 19.000 0.166 0.000 1.148 31 A HN 1.080 nan 8.150 nan 0.000 0.545 32 A N 3.088 125.995 122.820 0.146 0.000 2.793 32 A HA 0.381 4.745 4.320 0.074 0.000 0.301 32 A C 0.464 178.134 177.584 0.142 0.000 1.172 32 A CA 0.133 52.257 52.037 0.144 0.000 0.973 32 A CB -0.100 19.017 19.000 0.195 0.000 1.164 32 A HN 0.748 nan 8.150 nan 0.000 0.542 33 D N -0.408 120.065 120.400 0.122 0.000 2.395 33 D HA 0.087 4.772 4.640 0.074 0.000 0.226 33 D C -0.469 175.869 176.300 0.063 0.000 1.146 33 D CA -0.138 53.953 54.000 0.152 0.000 0.830 33 D CB -0.066 40.819 40.800 0.141 0.000 0.958 33 D HN 0.317 nan 8.370 nan 0.000 0.501 34 E N 1.024 121.217 120.200 -0.011 0.000 2.415 34 E HA 0.155 4.549 4.350 0.074 0.000 0.263 34 E C 0.572 176.915 176.600 -0.429 0.000 0.995 34 E CA -0.143 56.168 56.400 -0.148 0.000 0.915 34 E CB 0.734 30.384 29.700 -0.084 0.000 0.951 34 E HN 0.276 nan 8.360 nan 0.000 0.449 35 S N 1.694 116.995 115.700 -0.666 0.000 2.600 35 S HA 0.291 4.805 4.470 0.074 0.000 0.265 35 S C 1.549 175.856 174.600 -0.489 0.000 1.325 35 S CA -0.450 57.081 58.200 -1.116 0.000 1.002 35 S CB 1.293 64.021 63.200 -0.788 0.000 0.921 35 S HN 0.595 nan 8.310 nan 0.000 0.554 36 G N 1.797 110.390 108.800 -0.345 0.000 2.681 36 G HA2 -0.204 3.801 3.960 0.074 0.000 0.220 36 G HA3 -0.204 3.801 3.960 0.074 0.000 0.220 36 G C -0.986 173.853 174.900 -0.101 0.000 1.210 36 G CA 1.344 46.377 45.100 -0.111 0.000 0.783 36 G HN 0.672 nan 8.290 nan 0.000 0.609 37 P HA -0.093 nan 4.420 nan 0.000 0.214 37 P C 2.132 179.376 177.300 -0.094 0.000 1.163 37 P CA 2.313 65.365 63.100 -0.081 0.000 0.889 37 P CB -0.435 31.219 31.700 -0.075 0.000 0.790 38 T N -0.839 113.640 114.554 -0.125 0.000 2.708 38 T HA -0.178 4.216 4.350 0.074 0.000 0.266 38 T C 1.771 176.410 174.700 -0.102 0.000 1.037 38 T CA 1.691 63.722 62.100 -0.115 0.000 1.146 38 T CB -0.772 68.017 68.868 -0.131 0.000 0.865 38 T HN 0.031 nan 8.240 nan 0.000 0.435 39 M N 1.748 121.281 119.600 -0.111 0.000 2.149 39 M HA 0.046 4.570 4.480 0.074 0.000 0.261 39 M C 2.256 178.511 176.300 -0.075 0.000 1.064 39 M CA 1.622 56.870 55.300 -0.086 0.000 1.102 39 M CB -0.973 31.589 32.600 -0.062 0.000 1.369 39 M HN 0.247 nan 8.290 nan 0.000 0.408 40 G N -0.277 108.486 108.800 -0.063 0.000 2.442 40 G HA2 -0.274 3.730 3.960 0.074 0.000 0.219 40 G HA3 -0.274 3.730 3.960 0.074 0.000 0.219 40 G C 1.641 176.508 174.900 -0.054 0.000 1.141 40 G CA 1.125 46.197 45.100 -0.047 0.000 0.763 40 G HN 0.544 nan 8.290 nan 0.000 0.554 41 K N 0.117 120.478 120.400 -0.065 0.000 2.057 41 K HA -0.113 4.252 4.320 0.074 0.000 0.207 41 K C 2.732 179.291 176.600 -0.068 0.000 1.049 41 K CA 0.782 57.030 56.287 -0.065 0.000 0.931 41 K CB -0.082 32.374 32.500 -0.072 0.000 0.714 41 K HN 0.066 nan 8.250 nan 0.000 0.440 42 R N 0.769 121.220 120.500 -0.082 0.000 2.073 42 R HA -0.082 4.302 4.340 0.074 0.000 0.234 42 R C 2.442 178.682 176.300 -0.099 0.000 1.134 42 R CA 1.080 57.121 56.100 -0.099 0.000 0.952 42 R CB -0.939 29.278 30.300 -0.138 0.000 0.850 42 R HN 0.304 nan 8.270 nan 0.000 0.433 43 L N 1.019 122.187 121.223 -0.092 0.000 2.083 43 L HA -0.180 4.205 4.340 0.074 0.000 0.209 43 L C 2.875 179.711 176.870 -0.058 0.000 1.083 43 L CA 1.330 56.133 54.840 -0.063 0.000 0.752 43 L CB -0.532 41.511 42.059 -0.027 0.000 0.899 43 L HN 0.294 nan 8.230 nan 0.000 0.433 44 Q N 0.796 120.564 119.800 -0.054 0.000 2.084 44 Q HA -0.253 4.132 4.340 0.074 0.000 0.202 44 Q C 1.544 177.514 176.000 -0.051 0.000 0.978 44 Q CA 2.292 58.066 55.803 -0.048 0.000 0.844 44 Q CB -0.047 28.665 28.738 -0.043 0.000 0.898 44 Q HN 0.551 nan 8.270 nan 0.000 0.426 45 D N 0.943 121.312 120.400 -0.052 0.000 2.221 45 D HA -0.179 4.506 4.640 0.074 0.000 0.204 45 D C 1.627 177.898 176.300 -0.049 0.000 0.982 45 D CA 1.590 55.562 54.000 -0.046 0.000 0.857 45 D CB -0.299 40.476 40.800 -0.043 0.000 0.934 45 D HN 0.681 nan 8.370 nan 0.000 0.475 46 I N -4.800 115.734 120.570 -0.061 0.000 3.976 46 I HA 0.473 4.688 4.170 0.074 0.000 0.337 46 I C 1.070 177.128 176.117 -0.099 0.000 1.359 46 I CA -0.122 61.133 61.300 -0.075 0.000 1.098 46 I CB 0.220 38.175 38.000 -0.074 0.000 1.027 46 I HN -0.004 nan 8.210 nan 0.000 0.394 47 G N 1.699 110.450 108.800 -0.083 0.000 2.212 47 G HA2 -0.168 3.837 3.960 0.074 0.000 0.255 47 G HA3 -0.168 3.837 3.960 0.074 0.000 0.255 47 G C -0.202 174.640 174.900 -0.096 0.000 1.062 47 G CA 0.120 45.171 45.100 -0.081 0.000 0.815 47 G HN 0.323 nan 8.290 nan 0.000 0.497 48 V N -0.036 119.823 119.914 -0.091 0.000 2.555 48 V HA 0.529 4.694 4.120 0.074 0.000 0.302 48 V C 0.558 176.630 176.094 -0.037 0.000 1.038 48 V CA -0.803 61.448 62.300 -0.082 0.000 0.887 48 V CB 1.938 33.697 31.823 -0.107 0.000 0.991 48 V HN 0.504 nan 8.190 nan 0.000 0.434 49 E N 3.414 123.601 120.200 -0.022 0.000 2.344 49 E HA 0.056 4.451 4.350 0.074 0.000 0.270 49 E C 0.110 176.718 176.600 0.014 0.000 1.021 49 E CA -0.394 56.002 56.400 -0.006 0.000 0.887 49 E CB 0.521 30.221 29.700 -0.002 0.000 0.997 49 E HN 0.652 nan 8.360 nan 0.000 0.429 50 N N 3.641 122.346 118.700 0.009 0.000 2.549 50 N HA 0.008 4.793 4.740 0.074 0.000 0.267 50 N C -1.245 174.284 175.510 0.032 0.000 1.182 50 N CA 0.075 53.136 53.050 0.018 0.000 1.019 50 N CB 0.240 38.727 38.487 0.001 0.000 1.380 50 N HN 0.500 nan 8.380 nan 0.000 0.505 51 T N -0.851 113.734 114.554 0.051 0.000 2.932 51 T HA 0.277 4.671 4.350 0.074 0.000 0.289 51 T C 0.953 175.702 174.700 0.082 0.000 1.039 51 T CA -0.773 61.363 62.100 0.059 0.000 1.024 51 T CB 1.488 70.391 68.868 0.057 0.000 1.090 51 T HN 0.410 nan 8.240 nan 0.000 0.496 52 E N 0.402 120.652 120.200 0.084 0.000 2.160 52 E HA -0.212 4.182 4.350 0.074 0.000 0.195 52 E C 1.073 177.747 176.600 0.124 0.000 0.991 52 E CA 1.691 58.155 56.400 0.107 0.000 0.810 52 E CB -0.055 29.706 29.700 0.101 0.000 0.742 52 E HN 0.813 nan 8.360 nan 0.000 0.466 53 D N -0.746 119.720 120.400 0.110 0.000 2.271 53 D HA -0.038 4.647 4.640 0.074 0.000 0.206 53 D C 1.567 177.958 176.300 0.151 0.000 0.967 53 D CA 0.451 54.524 54.000 0.122 0.000 0.867 53 D CB 0.144 41.002 40.800 0.095 0.000 0.960 53 D HN 0.085 nan 8.370 nan 0.000 0.509 54 N N 0.137 118.925 118.700 0.147 0.000 2.188 54 N HA -0.041 4.744 4.740 0.074 0.000 0.184 54 N C 1.572 177.225 175.510 0.237 0.000 1.018 54 N CA 0.572 53.741 53.050 0.198 0.000 0.858 54 N CB -0.022 38.558 38.487 0.155 0.000 0.989 54 N HN 0.186 nan 8.380 nan 0.000 0.426 55 R N 0.433 121.041 120.500 0.180 0.000 2.115 55 R HA 0.047 4.432 4.340 0.074 0.000 0.230 55 R C 2.178 178.585 176.300 0.179 0.000 1.111 55 R CA 0.707 56.912 56.100 0.175 0.000 0.976 55 R CB -0.055 30.329 30.300 0.140 0.000 0.870 55 R HN 0.198 nan 8.270 nan 0.000 0.445 56 R N 0.440 121.059 120.500 0.199 0.000 2.073 56 R HA -0.052 4.333 4.340 0.074 0.000 0.229 56 R C 2.185 178.614 176.300 0.214 0.000 1.120 56 R CA 1.311 57.571 56.100 0.267 0.000 0.967 56 R CB -0.162 30.287 30.300 0.248 0.000 0.862 56 R HN 0.179 nan 8.270 nan 0.000 0.436 57 A N -0.000 122.927 122.820 0.178 0.000 1.908 57 A HA -0.235 4.130 4.320 0.074 0.000 0.218 57 A C 1.973 179.519 177.584 -0.062 0.000 1.181 57 A CA 1.391 53.517 52.037 0.147 0.000 0.627 57 A CB -0.797 18.368 19.000 0.276 0.000 0.818 57 A HN 0.591 nan 8.150 nan 0.000 0.445 58 Y N 0.360 120.518 120.300 -0.236 0.000 2.200 58 Y HA -0.137 4.457 4.550 0.073 0.000 0.290 58 Y C 2.367 177.897 175.900 -0.616 0.000 1.137 58 Y CA 1.803 59.526 58.100 -0.628 0.000 1.163 58 Y CB -0.138 38.059 38.460 -0.439 0.000 0.988 58 Y HN 0.163 nan 8.280 nan 0.000 0.518 59 R N 0.576 120.678 120.500 -0.664 0.000 2.092 59 R HA -0.170 4.215 4.340 0.074 0.000 0.231 59 R C 2.270 177.796 176.300 -1.292 0.000 1.119 59 R CA 1.543 56.952 56.100 -1.151 0.000 0.970 59 R CB -1.115 28.672 30.300 -0.855 0.000 0.864 59 R HN 0.586 nan 8.270 nan 0.000 0.440 60 Q N 0.544 119.979 119.800 -0.609 0.000 2.096 60 Q HA -0.118 4.267 4.340 0.074 0.000 0.204 60 Q C 2.101 177.895 176.000 -0.343 0.000 0.982 60 Q CA 1.400 57.067 55.803 -0.227 0.000 0.850 60 Q CB -0.155 28.657 28.738 0.123 0.000 0.901 60 Q HN 0.328 nan 8.270 nan 0.000 0.422 61 L N 0.149 121.067 121.223 -0.508 0.000 1.994 61 L HA -0.213 4.172 4.340 0.074 0.000 0.208 61 L C 2.233 178.797 176.870 -0.511 0.000 1.071 61 L CA 1.198 55.737 54.840 -0.501 0.000 0.745 61 L CB -0.254 41.368 42.059 -0.728 0.000 0.892 61 L HN 0.351 nan 8.230 nan 0.000 0.431 62 L N -0.988 119.751 121.223 -0.808 0.000 1.989 62 L HA -0.264 4.121 4.340 0.074 0.000 0.211 62 L C 2.500 179.176 176.870 -0.323 0.000 1.071 62 L CA 1.479 55.911 54.840 -0.681 0.000 0.749 62 L CB -0.686 40.733 42.059 -1.066 0.000 0.890 62 L HN 0.258 nan 8.230 nan 0.000 0.431 63 F N -0.189 119.556 119.950 -0.341 0.000 2.558 63 F HA -0.069 4.502 4.527 0.073 0.000 0.298 63 F C 2.643 178.364 175.800 -0.132 0.000 1.119 63 F CA 0.715 58.569 58.000 -0.243 0.000 1.451 63 F CB -1.160 37.638 39.000 -0.336 0.000 1.091 63 F HN 0.136 nan 8.300 nan 0.000 0.563 64 S N -1.873 113.838 115.700 0.019 0.000 2.605 64 S HA 0.070 4.584 4.470 0.074 0.000 0.217 64 S C 0.742 175.345 174.600 0.004 0.000 0.958 64 S CA -0.289 57.929 58.200 0.030 0.000 0.919 64 S CB -1.143 62.071 63.200 0.024 0.000 0.780 64 S HN 0.078 nan 8.310 nan 0.000 0.507 65 T N 3.659 118.207 114.554 -0.011 0.000 2.932 65 T HA 0.073 4.467 4.350 0.074 0.000 0.312 65 T C -0.018 174.689 174.700 0.010 0.000 1.071 65 T CA 0.018 62.111 62.100 -0.012 0.000 1.128 65 T CB 0.203 69.058 68.868 -0.022 0.000 0.984 65 T HN 0.396 nan 8.240 nan 0.000 0.549 66 D N 2.919 123.325 120.400 0.010 0.000 2.629 66 D HA -0.040 4.645 4.640 0.074 0.000 0.228 66 D C -1.373 174.938 176.300 0.019 0.000 1.127 66 D CA -1.579 52.430 54.000 0.016 0.000 0.855 66 D CB 0.765 41.574 40.800 0.015 0.000 1.180 66 D HN 0.141 nan 8.370 nan 0.000 0.484 67 P HA -0.140 nan 4.420 nan 0.000 0.229 67 P C 1.088 178.401 177.300 0.020 0.000 1.150 67 P CA 0.724 63.836 63.100 0.019 0.000 0.765 67 P CB 0.108 31.818 31.700 0.016 0.000 0.783 68 K N 0.065 120.478 120.400 0.021 0.000 2.147 68 K HA -0.148 4.217 4.320 0.074 0.000 0.205 68 K C 1.808 178.426 176.600 0.029 0.000 1.049 68 K CA 0.809 57.110 56.287 0.024 0.000 0.936 68 K CB -0.641 31.873 32.500 0.023 0.000 0.722 68 K HN 0.081 nan 8.250 nan 0.000 0.446 69 L N 1.201 122.443 121.223 0.031 0.000 2.081 69 L HA -0.167 4.218 4.340 0.074 0.000 0.212 69 L C 2.112 179.009 176.870 0.045 0.000 1.080 69 L CA 2.023 56.887 54.840 0.040 0.000 0.754 69 L CB -0.574 41.508 42.059 0.038 0.000 0.893 69 L HN 0.173 nan 8.230 nan 0.000 0.433 70 A N -1.299 121.540 122.820 0.032 0.000 2.178 70 A HA -0.186 4.178 4.320 0.074 0.000 0.218 70 A C 2.099 179.698 177.584 0.025 0.000 1.157 70 A CA 1.437 53.489 52.037 0.025 0.000 0.689 70 A CB -0.591 18.417 19.000 0.014 0.000 0.787 70 A HN 0.635 nan 8.150 nan 0.000 0.465 71 E N -0.319 119.900 120.200 0.032 0.000 2.204 71 E HA -0.108 4.286 4.350 0.074 0.000 0.194 71 E C 1.031 177.659 176.600 0.048 0.000 0.989 71 E CA 0.991 57.411 56.400 0.033 0.000 0.824 71 E CB 0.023 29.744 29.700 0.036 0.000 0.756 71 E HN 0.610 nan 8.360 nan 0.000 0.477 72 N N -0.583 118.158 118.700 0.069 0.000 2.257 72 N HA 0.072 4.856 4.740 0.074 0.000 0.200 72 N C -0.269 175.326 175.510 0.142 0.000 1.163 72 N CA 0.166 53.290 53.050 0.122 0.000 0.891 72 N CB 1.468 40.042 38.487 0.145 0.000 1.067 72 N HN -0.002 nan 8.380 nan 0.000 0.497 73 I N 1.984 122.608 120.570 0.090 0.000 2.354 73 I HA 0.142 4.357 4.170 0.074 0.000 0.286 73 I C 1.392 177.508 176.117 -0.001 0.000 1.007 73 I CA -0.039 61.298 61.300 0.060 0.000 1.167 73 I CB 1.301 39.360 38.000 0.098 0.000 1.320 73 I HN -0.057 nan 8.210 nan 0.000 0.458 74 S N 3.851 119.511 115.700 -0.066 0.000 2.458 74 S HA 0.274 4.788 4.470 0.074 0.000 0.223 74 S C 0.816 175.392 174.600 -0.041 0.000 1.019 74 S CA 0.179 58.334 58.200 -0.075 0.000 0.937 74 S CB 0.563 63.678 63.200 -0.141 0.000 0.788 74 S HN 0.711 nan 8.310 nan 0.000 0.511 75 G N -0.097 108.692 108.800 -0.018 0.000 2.704 75 G HA2 0.575 4.579 3.960 0.074 0.000 0.293 75 G HA3 0.575 4.579 3.960 0.074 0.000 0.293 75 G C -1.968 173.039 174.900 0.177 0.000 1.421 75 G CA -0.601 44.578 45.100 0.132 0.000 0.870 75 G HN 0.259 nan 8.290 nan 0.000 0.492 76 V N 1.094 121.133 119.914 0.208 0.000 2.638 76 V HA 0.457 4.622 4.120 0.074 0.000 0.306 76 V C -0.289 175.835 176.094 0.049 0.000 1.052 76 V CA -0.598 61.768 62.300 0.111 0.000 0.885 76 V CB 1.700 33.511 31.823 -0.020 0.000 0.999 76 V HN 0.668 nan 8.190 nan 0.000 0.424 77 I N 5.598 126.218 120.570 0.084 0.000 2.342 77 I HA 0.435 4.650 4.170 0.074 0.000 0.291 77 I C -0.408 175.702 176.117 -0.011 0.000 1.010 77 I CA -0.151 61.131 61.300 -0.030 0.000 1.308 77 I CB 0.968 39.013 38.000 0.074 0.000 1.400 77 I HN 0.334 nan 8.210 nan 0.000 0.488 78 L N 5.534 126.699 121.223 -0.096 0.000 2.330 78 L HA 0.508 4.892 4.340 0.074 0.000 0.271 78 L C -0.438 176.457 176.870 0.042 0.000 1.013 78 L CA -0.784 54.046 54.840 -0.016 0.000 0.816 78 L CB 1.800 43.782 42.059 -0.129 0.000 1.287 78 L HN 0.400 nan 8.230 nan 0.000 0.435 79 F N -0.002 119.940 119.950 -0.014 0.000 2.375 79 F HA 0.202 4.774 4.527 0.074 0.000 0.333 79 F C 1.457 177.284 175.800 0.046 0.000 1.104 79 F CA -0.030 57.985 58.000 0.026 0.000 1.149 79 F CB 0.790 39.829 39.000 0.065 0.000 1.190 79 F HN 0.532 nan 8.300 nan 0.000 0.533 80 H N 2.570 121.199 119.070 -0.735 0.000 2.292 80 H HA -0.281 4.319 4.556 0.074 0.000 0.292 80 H C 2.120 177.335 175.328 -0.189 0.000 1.100 80 H CA 2.780 58.563 56.048 -0.443 0.000 1.238 80 H CB -0.086 29.420 29.762 -0.427 0.000 1.355 80 H HN 0.815 nan 8.280 nan 0.000 0.484 81 E N -0.853 119.246 120.200 -0.169 0.000 2.085 81 E HA -0.199 4.195 4.350 0.074 0.000 0.194 81 E C 1.949 178.667 176.600 0.196 0.000 0.994 81 E CA 1.999 58.506 56.400 0.179 0.000 0.801 81 E CB -0.381 29.530 29.700 0.351 0.000 0.743 81 E HN 0.526 nan 8.360 nan 0.000 0.453 82 T N 1.462 116.147 114.554 0.220 0.000 2.788 82 T HA -0.134 4.261 4.350 0.074 0.000 0.268 82 T C 1.776 176.547 174.700 0.119 0.000 1.044 82 T CA 1.117 63.376 62.100 0.265 0.000 1.139 82 T CB -0.340 68.714 68.868 0.309 0.000 0.867 82 T HN 0.152 nan 8.240 nan 0.000 0.454 83 L N 0.411 121.543 121.223 -0.152 0.000 2.187 83 L HA -0.091 4.294 4.340 0.074 0.000 0.213 83 L C 1.194 177.706 176.870 -0.596 0.000 1.100 83 L CA 1.680 56.244 54.840 -0.461 0.000 0.765 83 L CB -0.579 41.015 42.059 -0.776 0.000 0.904 83 L HN 0.308 nan 8.230 nan 0.000 0.437 84 Y N -1.229 119.045 120.300 -0.043 0.000 2.507 84 Y HA 0.337 4.932 4.550 0.075 0.000 0.254 84 Y C 0.959 176.841 175.900 -0.030 0.000 1.171 84 Y CA -0.636 57.438 58.100 -0.044 0.000 1.238 84 Y CB -0.210 38.209 38.460 -0.069 0.000 1.148 84 Y HN 0.230 nan 8.280 nan 0.000 0.525 85 Q N 0.812 120.658 119.800 0.077 0.000 2.256 85 Q HA 0.404 4.789 4.340 0.074 0.000 0.232 85 Q C -0.512 175.232 176.000 -0.427 0.000 0.965 85 Q CA -0.521 55.245 55.803 -0.063 0.000 0.908 85 Q CB 1.419 30.218 28.738 0.102 0.000 1.209 85 Q HN 0.159 nan 8.270 nan 0.000 0.489 86 K N 0.162 120.214 120.400 -0.580 0.000 2.318 86 K HA 0.599 4.963 4.320 0.074 0.000 0.249 86 K C -0.936 175.162 176.600 -0.835 0.000 0.942 86 K CA -0.655 55.254 56.287 -0.629 0.000 0.808 86 K CB 1.897 34.238 32.500 -0.266 0.000 1.189 86 K HN 0.647 nan 8.250 nan 0.000 0.428 87 A N 1.069 123.517 122.820 -0.619 0.000 2.366 87 A HA 0.026 4.391 4.320 0.074 0.000 0.250 87 A C 0.471 177.999 177.584 -0.093 0.000 1.099 87 A CA -0.013 51.912 52.037 -0.188 0.000 0.794 87 A CB 0.055 19.098 19.000 0.072 0.000 1.056 87 A HN 0.845 nan 8.150 nan 0.000 0.499 88 D N 0.188 120.590 120.400 0.004 0.000 2.149 88 D HA -0.161 4.524 4.640 0.074 0.000 0.198 88 D C 1.217 177.518 176.300 0.001 0.000 0.990 88 D CA 1.906 55.913 54.000 0.012 0.000 0.839 88 D CB -0.168 40.658 40.800 0.044 0.000 0.948 88 D HN 0.737 nan 8.370 nan 0.000 0.460 89 D N -1.089 119.314 120.400 0.005 0.000 2.363 89 D HA 0.049 4.733 4.640 0.074 0.000 0.220 89 D C 1.506 177.799 176.300 -0.011 0.000 0.994 89 D CA 0.999 55.001 54.000 0.004 0.000 0.890 89 D CB -0.145 40.665 40.800 0.015 0.000 0.906 89 D HN 0.254 nan 8.370 nan 0.000 0.530 90 G N -0.697 108.082 108.800 -0.034 0.000 2.176 90 G HA2 -0.226 3.778 3.960 0.074 0.000 0.232 90 G HA3 -0.226 3.778 3.960 0.074 0.000 0.232 90 G C 0.241 175.107 174.900 -0.056 0.000 0.986 90 G CA 0.171 45.242 45.100 -0.048 0.000 0.643 90 G HN 0.436 nan 8.290 nan 0.000 0.522 91 T N 3.187 117.711 114.554 -0.049 0.000 2.794 91 T HA 0.495 4.889 4.350 0.074 0.000 0.296 91 T C -2.227 172.424 174.700 -0.081 0.000 0.949 91 T CA -0.676 61.403 62.100 -0.036 0.000 1.101 91 T CB 1.718 70.590 68.868 0.006 0.000 0.905 91 T HN 0.067 nan 8.240 nan 0.000 0.516 92 P HA 0.079 nan 4.420 nan 0.000 0.264 92 P C 0.546 177.850 177.300 0.006 0.000 1.193 92 P CA -0.270 62.781 63.100 -0.083 0.000 0.763 92 P CB 0.254 31.930 31.700 -0.041 0.000 0.810 93 F N 2.657 122.597 119.950 -0.017 0.000 2.115 93 F HA -0.254 4.318 4.527 0.076 0.000 0.300 93 F C 2.382 178.079 175.800 -0.172 0.000 1.092 93 F CA 1.793 59.765 58.000 -0.047 0.000 1.245 93 F CB -1.868 37.148 39.000 0.027 0.000 0.995 93 F HN 0.338 nan 8.300 nan 0.000 0.481 94 A N -0.680 122.143 122.820 0.005 0.000 1.933 94 A HA -0.236 4.129 4.320 0.074 0.000 0.218 94 A C 2.251 179.793 177.584 -0.069 0.000 1.175 94 A CA 1.843 53.821 52.037 -0.098 0.000 0.628 94 A CB -0.814 18.111 19.000 -0.125 0.000 0.814 94 A HN 0.454 nan 8.150 nan 0.000 0.444 95 E N -0.376 119.807 120.200 -0.027 0.000 2.107 95 E HA -0.088 4.307 4.350 0.074 0.000 0.191 95 E C 1.832 178.429 176.600 -0.005 0.000 0.982 95 E CA 0.799 57.190 56.400 -0.015 0.000 0.809 95 E CB -0.170 29.527 29.700 -0.005 0.000 0.756 95 E HN 0.672 nan 8.360 nan 0.000 0.459 96 I N 0.850 121.432 120.570 0.020 0.000 2.179 96 I HA -0.301 3.913 4.170 0.074 0.000 0.242 96 I C 2.291 178.400 176.117 -0.013 0.000 1.088 96 I CA 0.984 62.306 61.300 0.035 0.000 1.357 96 I CB -0.177 37.894 38.000 0.117 0.000 1.051 96 I HN 0.187 nan 8.210 nan 0.000 0.409 97 L N 0.257 121.432 121.223 -0.081 0.000 2.056 97 L HA -0.172 4.212 4.340 0.074 0.000 0.207 97 L C 2.538 179.362 176.870 -0.076 0.000 1.078 97 L CA 1.363 56.125 54.840 -0.129 0.000 0.749 97 L CB -0.550 41.334 42.059 -0.292 0.000 0.901 97 L HN 0.152 nan 8.230 nan 0.000 0.433 98 K N 0.224 120.585 120.400 -0.065 0.000 2.097 98 K HA -0.202 4.162 4.320 0.074 0.000 0.205 98 K C 2.129 178.716 176.600 -0.021 0.000 1.050 98 K CA 1.009 57.272 56.287 -0.040 0.000 0.938 98 K CB -0.095 32.383 32.500 -0.037 0.000 0.718 98 K HN 0.178 nan 8.250 nan 0.000 0.442 99 K N 1.810 122.200 120.400 -0.015 0.000 2.147 99 K HA -0.143 4.222 4.320 0.074 0.000 0.205 99 K C 1.320 177.919 176.600 -0.002 0.000 1.049 99 K CA 1.369 57.654 56.287 -0.005 0.000 0.936 99 K CB 0.147 32.648 32.500 0.003 0.000 0.722 99 K HN -0.001 nan 8.250 nan 0.000 0.446 100 K N -0.827 119.570 120.400 -0.005 0.000 2.444 100 K HA 0.049 4.413 4.320 0.074 0.000 0.193 100 K C 0.646 177.245 176.600 -0.003 0.000 1.024 100 K CA 0.516 56.803 56.287 -0.001 0.000 1.077 100 K CB 0.480 32.981 32.500 0.001 0.000 0.833 100 K HN 0.427 nan 8.250 nan 0.000 0.517 101 G N 1.886 110.682 108.800 -0.007 0.000 2.143 101 G HA2 -0.262 3.743 3.960 0.074 0.000 0.248 101 G HA3 -0.262 3.743 3.960 0.074 0.000 0.248 101 G C 0.073 174.969 174.900 -0.006 0.000 0.991 101 G CA -0.214 44.883 45.100 -0.005 0.000 0.689 101 G HN 0.241 nan 8.290 nan 0.000 0.522 102 I N 0.756 121.318 120.570 -0.013 0.000 2.428 102 I HA 0.392 4.606 4.170 0.074 0.000 0.289 102 I C 1.060 177.178 176.117 0.003 0.000 1.019 102 I CA -0.802 60.492 61.300 -0.009 0.000 1.351 102 I CB 1.011 38.996 38.000 -0.024 0.000 1.412 102 I HN 0.002 nan 8.210 nan 0.000 0.513 103 I N 6.309 126.909 120.570 0.050 0.000 2.532 103 I HA 0.209 4.424 4.170 0.074 0.000 0.292 103 I C -0.163 176.047 176.117 0.156 0.000 1.014 103 I CA -0.349 61.021 61.300 0.116 0.000 1.340 103 I CB 0.756 38.855 38.000 0.166 0.000 1.422 103 I HN 0.283 nan 8.210 nan 0.000 0.528 104 L N 4.881 126.124 121.223 0.034 0.000 2.295 104 L HA 0.620 5.004 4.340 0.074 0.000 0.285 104 L C 0.439 176.982 176.870 -0.545 0.000 1.035 104 L CA -0.433 54.300 54.840 -0.178 0.000 0.806 104 L CB 1.277 43.215 42.059 -0.201 0.000 1.214 104 L HN 0.682 nan 8.230 nan 0.000 0.426 105 G N 2.522 110.744 108.800 -0.963 0.000 2.473 105 G HA2 0.702 4.707 3.960 0.074 0.000 0.321 105 G HA3 0.702 4.707 3.960 0.074 0.000 0.321 105 G C -1.690 172.775 174.900 -0.725 0.000 1.200 105 G CA -0.400 43.726 45.100 -1.623 0.000 0.963 105 G HN 0.415 nan 8.290 nan 0.000 0.483 106 I N -0.174 120.054 120.570 -0.570 0.000 2.569 106 I HA 0.428 4.642 4.170 0.074 0.000 0.290 106 I C -0.334 175.637 176.117 -0.243 0.000 1.088 106 I CA -1.159 59.875 61.300 -0.444 0.000 1.047 106 I CB 2.100 39.654 38.000 -0.743 0.000 1.237 106 I HN 0.334 nan 8.210 nan 0.000 0.421 107 K N 6.585 126.899 120.400 -0.144 0.000 2.349 107 K HA 0.290 4.654 4.320 0.074 0.000 0.288 107 K C 0.318 176.911 176.600 -0.013 0.000 1.058 107 K CA 0.125 56.399 56.287 -0.021 0.000 0.953 107 K CB 0.868 33.402 32.500 0.057 0.000 0.997 107 K HN 0.640 nan 8.250 nan 0.000 0.477 108 V N 0.346 120.299 119.914 0.066 0.000 3.477 108 V HA 0.086 4.251 4.120 0.074 0.000 0.297 108 V C 0.246 176.386 176.094 0.076 0.000 1.433 108 V CA -0.063 62.336 62.300 0.164 0.000 1.052 108 V CB -0.471 31.554 31.823 0.336 0.000 0.895 108 V HN 0.763 nan 8.190 nan 0.000 0.438 109 D N 0.768 121.063 120.400 -0.176 0.000 2.358 109 D HA 0.254 4.939 4.640 0.074 0.000 0.244 109 D C 0.212 176.293 176.300 -0.366 0.000 1.163 109 D CA -0.373 53.222 54.000 -0.676 0.000 0.945 109 D CB 0.813 40.845 40.800 -1.280 0.000 1.152 109 D HN 0.220 nan 8.370 nan 0.000 0.451 110 K N 0.431 120.584 120.400 -0.411 0.000 2.726 110 K HA 0.430 4.795 4.320 0.074 0.000 0.209 110 K C 0.208 176.685 176.600 -0.204 0.000 1.082 110 K CA -0.291 55.874 56.287 -0.204 0.000 1.081 110 K CB 0.697 33.126 32.500 -0.119 0.000 0.830 110 K HN 0.728 nan 8.250 nan 0.000 0.470 111 G N 0.642 109.280 108.800 -0.270 0.000 2.760 111 G HA2 -0.245 3.760 3.960 0.074 0.000 0.246 111 G HA3 -0.245 3.760 3.960 0.074 0.000 0.246 111 G C -0.333 174.435 174.900 -0.221 0.000 1.359 111 G CA -0.510 44.465 45.100 -0.209 0.000 0.861 111 G HN 0.294 nan 8.290 nan 0.000 0.541 112 V N -1.849 117.964 119.914 -0.168 0.000 2.743 112 V HA 0.901 5.066 4.120 0.074 0.000 0.301 112 V C 0.859 176.849 176.094 -0.173 0.000 1.057 112 V CA 0.121 62.323 62.300 -0.162 0.000 1.006 112 V CB 1.215 32.956 31.823 -0.136 0.000 1.024 112 V HN 2.313 nan 8.190 nan 0.000 0.473 113 V N 0.108 119.910 119.914 -0.187 0.000 2.925 113 V HA 0.748 4.913 4.120 0.074 0.000 0.311 113 V C -2.798 173.137 176.094 -0.265 0.000 1.104 113 V CA -2.225 59.956 62.300 -0.198 0.000 0.954 113 V CB 1.822 33.575 31.823 -0.117 0.000 1.022 113 V HN 0.880 nan 8.190 nan 0.000 0.427 114 P HA 0.272 nan 4.420 nan 0.000 0.271 114 P C -0.627 176.639 177.300 -0.056 0.000 1.216 114 P CA -0.051 62.869 63.100 -0.301 0.000 0.776 114 P CB 0.959 32.549 31.700 -0.183 0.000 0.881 115 L N 3.949 125.176 121.223 0.008 0.000 2.268 115 L HA 0.252 4.637 4.340 0.074 0.000 0.289 115 L C 0.800 177.765 176.870 0.159 0.000 1.064 115 L CA -0.963 53.921 54.840 0.073 0.000 0.824 115 L CB -0.293 41.792 42.059 0.044 0.000 1.202 115 L HN 0.312 nan 8.230 nan 0.000 0.433 116 F N 3.417 123.377 119.950 0.017 0.000 2.602 116 F HA 0.329 4.900 4.527 0.074 0.000 0.385 116 F C 1.282 177.104 175.800 0.036 0.000 1.063 116 F CA 0.883 58.902 58.000 0.032 0.000 1.233 116 F CB 0.600 39.613 39.000 0.021 0.000 1.067 116 F HN 0.710 nan 8.300 nan 0.000 0.564 117 G N 3.078 111.623 108.800 -0.426 0.000 2.217 117 G HA2 -0.249 3.755 3.960 0.074 0.000 0.246 117 G HA3 -0.249 3.755 3.960 0.074 0.000 0.246 117 G C 0.339 175.156 174.900 -0.137 0.000 0.990 117 G CA 0.289 45.154 45.100 -0.391 0.000 0.627 117 G HN 1.225 nan 8.290 nan 0.000 0.522 118 S N -0.134 115.544 115.700 -0.038 0.000 2.645 118 S HA 0.545 5.060 4.470 0.074 0.000 0.266 118 S C 0.240 174.861 174.600 0.035 0.000 1.258 118 S CA 0.020 58.230 58.200 0.017 0.000 0.990 118 S CB 1.292 64.525 63.200 0.054 0.000 0.967 118 S HN 0.335 nan 8.310 nan 0.000 0.556 119 E N 1.083 121.306 120.200 0.038 0.000 1.979 119 E HA 0.117 4.511 4.350 0.074 0.000 0.285 119 E C -0.933 175.702 176.600 0.059 0.000 1.188 119 E CA -0.185 56.235 56.400 0.033 0.000 1.214 119 E CB -0.516 29.195 29.700 0.019 0.000 1.210 119 E HN 0.549 nan 8.360 nan 0.000 0.477 120 D N 1.822 122.281 120.400 0.098 0.000 2.723 120 D HA -0.163 4.522 4.640 0.074 0.000 0.236 120 D C -0.401 176.118 176.300 0.364 0.000 1.138 120 D CA 1.159 55.235 54.000 0.127 0.000 0.676 120 D CB -0.873 39.843 40.800 -0.140 0.000 1.069 120 D HN 0.531 nan 8.370 nan 0.000 0.430 121 E N -0.903 119.491 120.200 0.323 0.000 2.232 121 E HA 0.682 5.077 4.350 0.074 0.000 0.264 121 E C 0.421 177.083 176.600 0.104 0.000 0.973 121 E CA -1.099 55.429 56.400 0.213 0.000 0.849 121 E CB 2.350 32.111 29.700 0.102 0.000 1.198 121 E HN 0.092 nan 8.360 nan 0.000 0.407 122 V N -2.166 117.757 119.914 0.014 0.000 3.160 122 V HA 0.782 4.947 4.120 0.074 0.000 0.310 122 V C -0.428 175.637 176.094 -0.048 0.000 1.181 122 V CA -0.580 61.658 62.300 -0.103 0.000 1.047 122 V CB 1.786 33.498 31.823 -0.184 0.000 1.068 122 V HN 0.705 nan 8.190 nan 0.000 0.441 123 T N -0.315 114.202 114.554 -0.062 0.000 2.831 123 T HA 0.678 5.073 4.350 0.074 0.000 0.287 123 T C -0.631 174.048 174.700 -0.034 0.000 1.070 123 T CA -0.109 61.981 62.100 -0.016 0.000 1.010 123 T CB 2.102 70.976 68.868 0.010 0.000 1.264 123 T HN 1.084 nan 8.240 nan 0.000 0.532 124 T N 2.223 116.793 114.554 0.028 0.000 2.823 124 T HA 0.551 4.945 4.350 0.074 0.000 0.279 124 T C -0.512 174.187 174.700 -0.001 0.000 0.998 124 T CA -0.676 61.381 62.100 -0.073 0.000 0.994 124 T CB 1.415 70.164 68.868 -0.199 0.000 0.960 124 T HN 0.694 nan 8.240 nan 0.000 0.448 125 Q N 0.970 120.677 119.800 -0.155 0.000 2.195 125 Q HA 0.756 5.141 4.340 0.074 0.000 0.250 125 Q C 0.490 176.372 176.000 -0.196 0.000 0.988 125 Q CA -0.991 54.781 55.803 -0.052 0.000 0.911 125 Q CB 1.409 30.119 28.738 -0.046 0.000 1.258 125 Q HN 0.829 nan 8.270 nan 0.000 0.475 126 G N -0.044 108.798 108.800 0.069 0.000 2.276 126 G HA2 -0.147 3.857 3.960 0.074 0.000 0.177 126 G HA3 -0.147 3.857 3.960 0.074 0.000 0.177 126 G C 0.298 175.441 174.900 0.405 0.000 1.017 126 G CA 0.012 45.188 45.100 0.128 0.000 0.750 126 G HN 0.501 nan 8.290 nan 0.000 0.506 127 L N 0.505 121.957 121.223 0.382 0.000 2.313 127 L HA 0.194 4.579 4.340 0.074 0.000 0.214 127 L C 0.495 177.452 176.870 0.146 0.000 1.119 127 L CA 0.252 55.240 54.840 0.248 0.000 0.809 127 L CB -0.266 41.882 42.059 0.148 0.000 0.933 127 L HN 0.048 nan 8.230 nan 0.000 0.449 128 D N 1.383 121.852 120.400 0.115 0.000 2.401 128 D HA 0.005 4.690 4.640 0.074 0.000 0.254 128 D C 0.379 176.716 176.300 0.061 0.000 1.192 128 D CA 0.502 54.543 54.000 0.067 0.000 0.885 128 D CB 0.515 41.342 40.800 0.045 0.000 1.147 128 D HN 0.081 nan 8.370 nan 0.000 0.478 129 D N 0.983 121.410 120.400 0.044 0.000 3.012 129 D HA -0.220 4.464 4.640 0.074 0.000 0.222 129 D C 1.391 177.718 176.300 0.044 0.000 1.167 129 D CA 0.195 54.212 54.000 0.029 0.000 0.854 129 D CB -0.974 39.832 40.800 0.009 0.000 1.107 129 D HN 0.331 nan 8.370 nan 0.000 0.421 130 L N 0.410 121.680 121.223 0.078 0.000 2.046 130 L HA -0.098 4.287 4.340 0.074 0.000 0.208 130 L C 2.514 179.432 176.870 0.080 0.000 1.077 130 L CA 2.701 57.611 54.840 0.116 0.000 0.747 130 L CB -0.501 41.664 42.059 0.177 0.000 0.896 130 L HN 0.187 nan 8.230 nan 0.000 0.432 131 A N -0.329 122.520 122.820 0.048 0.000 1.873 131 A HA -0.235 4.129 4.320 0.074 0.000 0.218 131 A C 2.456 180.050 177.584 0.017 0.000 1.193 131 A CA 2.318 54.373 52.037 0.030 0.000 0.629 131 A CB -1.345 17.666 19.000 0.018 0.000 0.826 131 A HN 0.592 nan 8.150 nan 0.000 0.447 132 A N -0.658 122.164 122.820 0.003 0.000 1.969 132 A HA -0.123 4.241 4.320 0.074 0.000 0.218 132 A C 2.225 179.773 177.584 -0.060 0.000 1.169 132 A CA 1.437 53.460 52.037 -0.023 0.000 0.635 132 A CB -0.425 18.559 19.000 -0.025 0.000 0.810 132 A HN 0.577 nan 8.150 nan 0.000 0.445 133 R N -1.101 119.362 120.500 -0.061 0.000 2.075 133 R HA -0.124 4.261 4.340 0.074 0.000 0.232 133 R C 2.228 178.417 176.300 -0.185 0.000 1.126 133 R CA 1.542 57.536 56.100 -0.177 0.000 0.963 133 R CB -0.741 29.520 30.300 -0.065 0.000 0.858 133 R HN 0.580 nan 8.270 nan 0.000 0.435 134 C N 0.185 119.512 119.300 0.046 0.000 2.446 134 C HA -0.032 4.473 4.460 0.074 0.000 0.277 134 C C 2.961 178.002 174.990 0.086 0.000 1.275 134 C CA 0.768 59.877 59.018 0.152 0.000 1.727 134 C CB -0.890 26.929 27.740 0.133 0.000 2.010 134 C HN 0.606 nan 8.230 nan 0.000 0.486 135 A N -0.118 122.718 122.820 0.026 0.000 1.908 135 A HA -0.270 4.095 4.320 0.074 0.000 0.218 135 A C 2.045 179.632 177.584 0.005 0.000 1.181 135 A CA 2.270 54.316 52.037 0.016 0.000 0.627 135 A CB -0.658 18.343 19.000 0.001 0.000 0.818 135 A HN 0.626 nan 8.150 nan 0.000 0.445 136 Q N -1.395 118.374 119.800 -0.052 0.000 2.046 136 Q HA -0.146 4.238 4.340 0.074 0.000 0.200 136 Q C 1.750 177.761 176.000 0.019 0.000 0.975 136 Q CA 1.862 57.625 55.803 -0.067 0.000 0.836 136 Q CB -0.532 28.108 28.738 -0.163 0.000 0.896 136 Q HN 0.665 nan 8.270 nan 0.000 0.428 137 Y N 0.405 120.745 120.300 0.066 0.000 2.224 137 Y HA -0.148 4.448 4.550 0.075 0.000 0.289 137 Y C 2.187 178.087 175.900 0.000 0.000 1.146 137 Y CA 1.498 59.619 58.100 0.035 0.000 1.182 137 Y CB -0.551 37.924 38.460 0.025 0.000 0.983 137 Y HN 0.137 nan 8.280 nan 0.000 0.524 138 K N 0.933 121.429 120.400 0.160 0.000 2.001 138 K HA -0.173 4.191 4.320 0.074 0.000 0.208 138 K C 2.116 178.754 176.600 0.062 0.000 1.048 138 K CA 1.711 58.051 56.287 0.089 0.000 0.932 138 K CB -0.298 32.244 32.500 0.070 0.000 0.715 138 K HN 0.115 nan 8.250 nan 0.000 0.437 139 K N 0.049 120.484 120.400 0.059 0.000 2.113 139 K HA -0.148 4.216 4.320 0.074 0.000 0.208 139 K C 0.612 177.243 176.600 0.051 0.000 1.047 139 K CA 1.899 58.213 56.287 0.045 0.000 0.928 139 K CB -0.054 32.469 32.500 0.038 0.000 0.716 139 K HN 0.201 nan 8.250 nan 0.000 0.446 140 D N -1.310 119.135 120.400 0.076 0.000 2.328 140 D HA 0.089 4.774 4.640 0.074 0.000 0.226 140 D C 0.665 176.964 176.300 -0.003 0.000 1.066 140 D CA 0.858 54.898 54.000 0.068 0.000 0.861 140 D CB 0.843 41.736 40.800 0.154 0.000 0.912 140 D HN 0.481 nan 8.370 nan 0.000 0.521 141 G N -0.208 108.592 108.800 0.001 0.000 2.163 141 G HA2 -0.243 3.762 3.960 0.074 0.000 0.213 141 G HA3 -0.243 3.762 3.960 0.074 0.000 0.213 141 G C 0.351 175.222 174.900 -0.048 0.000 0.991 141 G CA -0.173 44.910 45.100 -0.028 0.000 0.653 141 G HN 0.358 nan 8.290 nan 0.000 0.518 142 C N 0.874 120.149 119.300 -0.042 0.000 2.365 142 C HA 0.676 5.180 4.460 0.074 0.000 0.351 142 C C 0.942 175.921 174.990 -0.020 0.000 1.240 142 C CA -0.268 58.694 59.018 -0.094 0.000 2.062 142 C CB 1.267 28.917 27.740 -0.150 0.000 2.387 142 C HN 0.436 nan 8.230 nan 0.000 0.537 143 D N 0.140 120.542 120.400 0.004 0.000 2.498 143 D HA 0.184 4.869 4.640 0.074 0.000 0.223 143 D C -0.177 176.252 176.300 0.215 0.000 1.125 143 D CA 0.520 54.588 54.000 0.114 0.000 0.835 143 D CB 0.592 41.480 40.800 0.147 0.000 1.086 143 D HN 0.613 nan 8.370 nan 0.000 0.510 144 F N 0.189 120.139 119.950 0.001 0.000 2.643 144 F HA 0.804 5.379 4.527 0.080 0.000 0.314 144 F C -1.422 174.399 175.800 0.034 0.000 1.096 144 F CA -1.578 56.431 58.000 0.015 0.000 0.953 144 F CB 1.235 40.237 39.000 0.004 0.000 1.345 144 F HN -0.191 nan 8.300 nan 0.000 0.468 145 A N 1.677 124.629 122.820 0.220 0.000 2.479 145 A HA 0.800 5.165 4.320 0.074 0.000 0.296 145 A C -1.639 176.139 177.584 0.322 0.000 1.121 145 A CA -0.914 51.227 52.037 0.173 0.000 0.743 145 A CB 2.112 21.282 19.000 0.284 0.000 1.323 145 A HN 0.841 nan 8.150 nan 0.000 0.415 146 K N 1.047 121.591 120.400 0.241 0.000 2.427 146 K HA 0.424 4.788 4.320 0.074 0.000 0.252 146 K C -2.263 174.412 176.600 0.124 0.000 0.931 146 K CA -0.343 56.066 56.287 0.203 0.000 0.793 146 K CB 1.854 34.429 32.500 0.125 0.000 1.211 146 K HN 0.800 nan 8.250 nan 0.000 0.426 147 W N 6.144 127.288 121.300 -0.259 0.000 3.132 147 W HA 0.348 5.051 4.660 0.073 0.000 0.337 147 W C -1.642 174.699 176.519 -0.297 0.000 1.082 147 W CA -0.576 56.477 57.345 -0.487 0.000 1.242 147 W CB 1.115 29.767 29.460 -1.346 0.000 1.354 147 W HN 0.686 nan 8.180 nan 0.000 0.461 148 R N 5.146 125.518 120.500 -0.213 0.000 2.295 148 R HA 0.611 4.995 4.340 0.074 0.000 0.324 148 R C -1.014 175.221 176.300 -0.109 0.000 0.968 148 R CA -0.005 56.036 56.100 -0.099 0.000 0.837 148 R CB 0.825 31.065 30.300 -0.100 0.000 1.133 148 R HN 0.439 nan 8.270 nan 0.000 0.450 149 C N 3.679 122.998 119.300 0.030 0.000 2.391 149 C HA 0.618 5.123 4.460 0.074 0.000 0.339 149 C C -0.448 174.543 174.990 0.002 0.000 1.205 149 C CA -0.593 58.446 59.018 0.034 0.000 1.937 149 C CB 1.566 29.364 27.740 0.097 0.000 2.341 149 C HN 0.537 nan 8.230 nan 0.000 0.516 150 V N 4.045 123.959 119.914 0.000 0.000 2.531 150 V HA 0.519 4.683 4.120 0.074 0.000 0.301 150 V C -0.481 175.626 176.094 0.022 0.000 1.034 150 V CA -0.287 62.017 62.300 0.007 0.000 0.865 150 V CB 1.413 33.250 31.823 0.023 0.000 0.995 150 V HN 0.666 nan 8.190 nan 0.000 0.424 151 L N 4.933 126.169 121.223 0.021 0.000 2.346 151 L HA 0.659 5.043 4.340 0.074 0.000 0.276 151 L C -0.332 176.557 176.870 0.032 0.000 1.006 151 L CA -0.752 54.103 54.840 0.024 0.000 0.817 151 L CB 2.093 44.159 42.059 0.011 0.000 1.272 151 L HN 0.540 nan 8.230 nan 0.000 0.421 152 K N 4.039 124.463 120.400 0.039 0.000 2.292 152 K HA 0.608 4.973 4.320 0.074 0.000 0.257 152 K C -0.989 175.613 176.600 0.004 0.000 0.940 152 K CA -0.570 55.743 56.287 0.044 0.000 0.811 152 K CB 2.531 35.076 32.500 0.075 0.000 1.120 152 K HN 0.441 nan 8.250 nan 0.000 0.428 153 I N 2.423 122.971 120.570 -0.037 0.000 2.325 153 I HA 0.331 4.545 4.170 0.074 0.000 0.291 153 I C 0.577 176.672 176.117 -0.035 0.000 1.019 153 I CA -0.048 61.181 61.300 -0.118 0.000 1.302 153 I CB 1.217 38.965 38.000 -0.420 0.000 1.401 153 I HN 0.832 nan 8.210 nan 0.000 0.485 154 G N 4.613 113.404 108.800 -0.015 0.000 2.815 154 G HA2 0.236 4.241 3.960 0.074 0.000 0.305 154 G HA3 0.236 4.241 3.960 0.074 0.000 0.305 154 G C 0.193 175.102 174.900 0.016 0.000 1.277 154 G CA -0.493 44.619 45.100 0.020 0.000 0.795 154 G HN 0.518 nan 8.290 nan 0.000 0.528 155 K N -0.514 119.898 120.400 0.021 0.000 2.001 155 K HA -0.109 4.255 4.320 0.074 0.000 0.214 155 K C 1.012 177.622 176.600 0.016 0.000 1.050 155 K CA 1.961 58.259 56.287 0.019 0.000 0.934 155 K CB -0.080 32.429 32.500 0.016 0.000 0.718 155 K HN 0.386 nan 8.250 nan 0.000 0.443 156 N N 0.224 118.933 118.700 0.016 0.000 2.200 156 N HA 0.010 4.795 4.740 0.074 0.000 0.224 156 N C -0.558 174.965 175.510 0.022 0.000 1.179 156 N CA 0.233 53.294 53.050 0.019 0.000 0.877 156 N CB 1.397 39.896 38.487 0.019 0.000 1.072 156 N HN 0.303 nan 8.380 nan 0.000 0.519 157 T N -1.324 113.240 114.554 0.017 0.000 2.908 157 T HA 0.539 4.934 4.350 0.074 0.000 0.290 157 T C -3.113 171.587 174.700 -0.000 0.000 1.034 157 T CA -2.116 59.995 62.100 0.018 0.000 1.010 157 T CB 2.789 71.673 68.868 0.027 0.000 1.068 157 T HN -0.217 nan 8.240 nan 0.000 0.481 158 P HA 0.251 nan 4.420 nan 0.000 0.275 158 P C 0.004 177.324 177.300 0.033 0.000 1.227 158 P CA -0.292 62.818 63.100 0.018 0.000 0.781 158 P CB 0.671 32.377 31.700 0.011 0.000 0.906 159 S N 2.153 117.876 115.700 0.039 0.000 2.669 159 S HA 0.135 4.650 4.470 0.074 0.000 0.270 159 S C 1.090 175.741 174.600 0.085 0.000 1.225 159 S CA -0.366 57.874 58.200 0.066 0.000 0.991 159 S CB 0.173 63.409 63.200 0.059 0.000 0.987 159 S HN 0.465 nan 8.310 nan 0.000 0.552 160 Y N 0.944 121.250 120.300 0.010 0.000 2.114 160 Y HA -0.248 4.347 4.550 0.074 0.000 0.282 160 Y C 2.754 178.662 175.900 0.013 0.000 1.165 160 Y CA 2.512 60.618 58.100 0.011 0.000 1.148 160 Y CB -0.636 37.829 38.460 0.009 0.000 0.972 160 Y HN 0.921 nan 8.280 nan 0.000 0.504 161 Q N -0.715 119.042 119.800 -0.073 0.000 2.045 161 Q HA -0.264 4.120 4.340 0.074 0.000 0.206 161 Q C 2.584 178.492 176.000 -0.153 0.000 0.991 161 Q CA 2.381 58.097 55.803 -0.145 0.000 0.851 161 Q CB -0.555 28.172 28.738 -0.019 0.000 0.911 161 Q HN 0.502 nan 8.270 nan 0.000 0.418 162 S N -0.224 115.430 115.700 -0.076 0.000 2.370 162 S HA -0.133 4.382 4.470 0.074 0.000 0.226 162 S C 1.882 176.436 174.600 -0.076 0.000 1.033 162 S CA 1.290 59.460 58.200 -0.049 0.000 1.011 162 S CB -0.277 62.919 63.200 -0.007 0.000 0.852 162 S HN 0.432 nan 8.310 nan 0.000 0.457 163 I N 1.014 121.523 120.570 -0.101 0.000 2.163 163 I HA -0.162 4.053 4.170 0.074 0.000 0.240 163 I C 2.335 178.359 176.117 -0.156 0.000 1.081 163 I CA 0.982 62.223 61.300 -0.098 0.000 1.353 163 I CB -0.428 37.544 38.000 -0.047 0.000 1.054 163 I HN 0.326 nan 8.210 nan 0.000 0.407 164 L N 1.200 122.235 121.223 -0.315 0.000 2.013 164 L HA -0.254 4.131 4.340 0.074 0.000 0.212 164 L C 2.396 179.166 176.870 -0.166 0.000 1.073 164 L CA 2.175 56.824 54.840 -0.319 0.000 0.753 164 L CB -0.682 41.013 42.059 -0.608 0.000 0.890 164 L HN 0.226 nan 8.230 nan 0.000 0.432 165 E N -0.236 119.879 120.200 -0.142 0.000 2.046 165 E HA -0.175 4.219 4.350 0.074 0.000 0.190 165 E C 2.002 178.576 176.600 -0.044 0.000 0.982 165 E CA 1.560 57.916 56.400 -0.073 0.000 0.800 165 E CB -0.463 29.208 29.700 -0.049 0.000 0.756 165 E HN 0.573 nan 8.360 nan 0.000 0.449 166 N N 0.279 118.955 118.700 -0.040 0.000 2.166 166 N HA -0.141 4.643 4.740 0.074 0.000 0.186 166 N C 1.634 177.121 175.510 -0.039 0.000 1.019 166 N CA 1.386 54.429 53.050 -0.011 0.000 0.856 166 N CB -0.210 38.276 38.487 -0.001 0.000 0.993 166 N HN 0.297 nan 8.380 nan 0.000 0.426 167 A N 1.246 124.026 122.820 -0.067 0.000 1.898 167 A HA -0.141 4.223 4.320 0.074 0.000 0.216 167 A C 2.125 179.647 177.584 -0.104 0.000 1.181 167 A CA 1.507 53.490 52.037 -0.090 0.000 0.620 167 A CB -0.734 18.217 19.000 -0.082 0.000 0.819 167 A HN 0.306 nan 8.150 nan 0.000 0.442 168 N N -0.534 118.117 118.700 -0.081 0.000 2.166 168 N HA -0.118 4.666 4.740 0.074 0.000 0.186 168 N C 1.492 176.890 175.510 -0.186 0.000 1.019 168 N CA 1.433 54.428 53.050 -0.091 0.000 0.856 168 N CB -0.219 38.258 38.487 -0.018 0.000 0.993 168 N HN 0.138 nan 8.380 nan 0.000 0.426 169 V N 0.312 120.155 119.914 -0.119 0.000 2.427 169 V HA -0.082 4.083 4.120 0.074 0.000 0.248 169 V C 2.028 177.939 176.094 -0.304 0.000 1.051 169 V CA 1.145 63.365 62.300 -0.133 0.000 1.048 169 V CB -0.309 31.544 31.823 0.049 0.000 0.666 169 V HN 0.356 nan 8.190 nan 0.000 0.456 170 L N -0.228 120.852 121.223 -0.239 0.000 2.046 170 L HA -0.130 4.255 4.340 0.074 0.000 0.208 170 L C 2.709 179.435 176.870 -0.240 0.000 1.077 170 L CA 1.640 56.324 54.840 -0.260 0.000 0.747 170 L CB -0.744 41.229 42.059 -0.143 0.000 0.896 170 L HN 0.410 nan 8.230 nan 0.000 0.432 171 A N -0.388 122.257 122.820 -0.291 0.000 1.902 171 A HA -0.175 4.190 4.320 0.074 0.000 0.217 171 A C 2.371 179.675 177.584 -0.467 0.000 1.181 171 A CA 1.198 53.022 52.037 -0.354 0.000 0.623 171 A CB -0.362 18.428 19.000 -0.351 0.000 0.818 171 A HN 0.240 nan 8.150 nan 0.000 0.443 172 R N -1.426 118.753 120.500 -0.535 0.000 2.066 172 R HA -0.145 4.240 4.340 0.074 0.000 0.232 172 R C 2.131 178.232 176.300 -0.331 0.000 1.131 172 R CA 1.757 57.603 56.100 -0.424 0.000 0.955 172 R CB -1.165 28.940 30.300 -0.325 0.000 0.851 172 R HN 0.784 nan 8.270 nan 0.000 0.432 173 Y N 1.211 121.166 120.300 -0.575 0.000 2.128 173 Y HA -0.221 4.373 4.550 0.073 0.000 0.284 173 Y C 2.192 177.878 175.900 -0.356 0.000 1.154 173 Y CA 1.583 59.295 58.100 -0.647 0.000 1.149 173 Y CB -0.576 37.089 38.460 -1.325 0.000 0.976 173 Y HN 0.044 nan 8.280 nan 0.000 0.505 174 A N 0.360 122.732 122.820 -0.747 0.000 1.902 174 A HA -0.181 4.184 4.320 0.074 0.000 0.217 174 A C 2.499 179.850 177.584 -0.387 0.000 1.181 174 A CA 2.359 53.983 52.037 -0.689 0.000 0.623 174 A CB -1.436 17.344 19.000 -0.367 0.000 0.818 174 A HN 0.688 nan 8.150 nan 0.000 0.443 175 S N 0.022 115.565 115.700 -0.262 0.000 2.383 175 S HA -0.109 4.406 4.470 0.074 0.000 0.227 175 S C 1.887 176.417 174.600 -0.117 0.000 1.026 175 S CA 1.370 59.492 58.200 -0.130 0.000 0.981 175 S CB -0.732 62.428 63.200 -0.068 0.000 0.818 175 S HN 0.462 nan 8.310 nan 0.000 0.472 176 I N 1.253 121.728 120.570 -0.157 0.000 2.179 176 I HA -0.191 4.023 4.170 0.074 0.000 0.242 176 I C 2.719 178.783 176.117 -0.089 0.000 1.088 176 I CA 1.036 62.279 61.300 -0.094 0.000 1.357 176 I CB -0.645 37.314 38.000 -0.068 0.000 1.051 176 I HN 0.410 nan 8.210 nan 0.000 0.409 177 C N 0.424 119.617 119.300 -0.178 0.000 2.413 177 C HA -0.212 4.293 4.460 0.074 0.000 0.277 177 C C 2.869 177.819 174.990 -0.066 0.000 1.228 177 C CA 1.020 59.958 59.018 -0.134 0.000 1.731 177 C CB -1.177 26.393 27.740 -0.284 0.000 2.042 177 C HN 0.519 nan 8.230 nan 0.000 0.468 178 Q N 0.860 120.613 119.800 -0.078 0.000 2.112 178 Q HA -0.203 4.182 4.340 0.074 0.000 0.206 178 Q C 2.335 178.338 176.000 0.005 0.000 0.987 178 Q CA 2.107 57.904 55.803 -0.010 0.000 0.858 178 Q CB -0.444 28.308 28.738 0.023 0.000 0.905 178 Q HN 0.875 nan 8.270 nan 0.000 0.420 179 S N 0.226 115.924 115.700 -0.004 0.000 2.469 179 S HA -0.111 4.403 4.470 0.074 0.000 0.238 179 S C 1.453 176.060 174.600 0.011 0.000 0.998 179 S CA 0.768 58.973 58.200 0.008 0.000 0.957 179 S CB 0.126 63.330 63.200 0.007 0.000 0.764 179 S HN 0.239 nan 8.310 nan 0.000 0.514 180 Q N 0.537 120.344 119.800 0.012 0.000 2.172 180 Q HA 0.353 4.737 4.340 0.074 0.000 0.217 180 Q C -0.239 175.779 176.000 0.031 0.000 0.832 180 Q CA -0.106 55.711 55.803 0.023 0.000 1.010 180 Q CB 0.096 28.853 28.738 0.032 0.000 1.133 180 Q HN 0.666 nan 8.270 nan 0.000 0.489 181 R N 0.313 120.829 120.500 0.027 0.000 3.532 181 R HA -0.124 4.260 4.340 0.074 0.000 0.284 181 R C -0.419 175.911 176.300 0.049 0.000 1.140 181 R CA 0.427 56.548 56.100 0.035 0.000 0.768 181 R CB -1.568 28.751 30.300 0.032 0.000 1.252 181 R HN 0.142 nan 8.270 nan 0.000 0.454 182 I N 0.909 121.508 120.570 0.048 0.000 2.465 182 I HA 0.241 4.455 4.170 0.074 0.000 0.291 182 I C 0.767 176.919 176.117 0.058 0.000 1.014 182 I CA -0.902 60.438 61.300 0.066 0.000 1.093 182 I CB 2.003 40.045 38.000 0.070 0.000 1.267 182 I HN -0.211 nan 8.210 nan 0.000 0.431 183 V N 8.685 128.661 119.914 0.104 0.000 2.439 183 V HA 0.164 4.329 4.120 0.074 0.000 0.271 183 V C -1.932 174.227 176.094 0.109 0.000 1.040 183 V CA -1.179 61.176 62.300 0.092 0.000 1.002 183 V CB 0.772 32.653 31.823 0.096 0.000 1.000 183 V HN 0.545 nan 8.190 nan 0.000 0.477 184 P HA 0.335 nan 4.420 nan 0.000 0.287 184 P C -0.537 176.847 177.300 0.140 0.000 1.281 184 P CA -0.231 62.867 63.100 -0.004 0.000 0.781 184 P CB 0.998 32.443 31.700 -0.424 0.000 0.903 185 I N 3.858 124.604 120.570 0.293 0.000 2.301 185 I HA 0.127 4.342 4.170 0.074 0.000 0.292 185 I C 0.475 176.752 176.117 0.267 0.000 1.046 185 I CA -0.897 60.528 61.300 0.209 0.000 1.282 185 I CB 1.124 39.239 38.000 0.191 0.000 1.409 185 I HN 0.021 nan 8.210 nan 0.000 0.484 186 V N 6.763 126.777 119.914 0.166 0.000 2.439 186 V HA 0.076 4.241 4.120 0.074 0.000 0.271 186 V C 0.474 176.604 176.094 0.060 0.000 1.040 186 V CA -0.092 62.283 62.300 0.126 0.000 1.002 186 V CB 0.746 32.574 31.823 0.010 0.000 1.000 186 V HN 0.736 nan 8.190 nan 0.000 0.477 187 E N 8.064 128.306 120.200 0.071 0.000 2.346 187 E HA 0.367 4.761 4.350 0.074 0.000 0.239 187 E C -2.688 173.935 176.600 0.039 0.000 0.943 187 E CA -1.919 54.509 56.400 0.047 0.000 0.751 187 E CB 1.837 31.571 29.700 0.057 0.000 1.241 187 E HN 0.459 nan 8.360 nan 0.000 0.423 188 P HA 0.200 nan 4.420 nan 0.000 0.238 188 P C -0.931 176.376 177.300 0.010 0.000 1.758 188 P CA -0.334 62.771 63.100 0.008 0.000 1.142 188 P CB 0.407 32.098 31.700 -0.016 0.000 1.722 189 E N 2.758 122.961 120.200 0.005 0.000 2.180 189 E HA 0.203 4.598 4.350 0.074 0.000 0.283 189 E C -0.608 175.992 176.600 -0.000 0.000 1.061 189 E CA -0.614 55.785 56.400 -0.003 0.000 0.861 189 E CB 0.643 30.315 29.700 -0.046 0.000 1.056 189 E HN 0.093 nan 8.360 nan 0.000 0.407 190 V N 7.178 127.103 119.914 0.018 0.000 2.372 190 V HA 0.091 4.256 4.120 0.074 0.000 0.261 190 V C 0.584 176.700 176.094 0.037 0.000 1.055 190 V CA -0.337 61.976 62.300 0.021 0.000 0.930 190 V CB 0.222 32.058 31.823 0.022 0.000 1.031 190 V HN 0.692 nan 8.190 nan 0.000 0.479 191 L N 8.216 129.463 121.223 0.040 0.000 2.506 191 L HA 0.127 4.512 4.340 0.074 0.000 0.281 191 L C -0.768 176.199 176.870 0.161 0.000 1.228 191 L CA -0.797 54.093 54.840 0.083 0.000 0.850 191 L CB 0.429 42.556 42.059 0.112 0.000 1.110 191 L HN 0.463 nan 8.230 nan 0.000 0.496 192 P HA 0.040 nan 4.420 nan 0.000 0.251 192 P C -0.340 177.130 177.300 0.283 0.000 1.223 192 P CA -0.069 63.183 63.100 0.254 0.000 0.796 192 P CB 0.124 31.950 31.700 0.209 0.000 1.068 193 D N 0.932 121.542 120.400 0.350 0.000 2.493 193 D HA 0.371 5.056 4.640 0.074 0.000 0.240 193 D C 1.325 177.786 176.300 0.268 0.000 1.142 193 D CA 1.767 55.964 54.000 0.328 0.000 0.872 193 D CB -0.000 40.992 40.800 0.320 0.000 1.173 193 D HN 0.249 nan 8.370 nan 0.000 0.467 194 G N 1.992 110.871 108.800 0.133 0.000 2.353 194 G HA2 0.083 4.088 3.960 0.074 0.000 0.615 194 G HA3 0.083 4.088 3.960 0.074 0.000 0.615 194 G C -0.841 174.005 174.900 -0.091 0.000 1.280 194 G CA -0.204 44.964 45.100 0.113 0.000 1.000 194 G HN 0.540 nan 8.290 nan 0.000 0.516 195 D N -1.001 119.363 120.400 -0.060 0.000 2.571 195 D HA 0.124 4.809 4.640 0.074 0.000 0.239 195 D C 0.841 177.060 176.300 -0.136 0.000 1.267 195 D CA 0.139 54.057 54.000 -0.136 0.000 0.823 195 D CB -0.746 40.018 40.800 -0.059 0.000 1.056 195 D HN 0.849 nan 8.370 nan 0.000 0.494 196 H N 0.152 119.220 119.070 -0.004 0.000 2.745 196 H HA 0.313 4.912 4.556 0.073 0.000 0.373 196 H C -0.011 175.315 175.328 -0.004 0.000 1.226 196 H CA -0.091 55.957 56.048 0.001 0.000 1.435 196 H CB 0.572 30.340 29.762 0.011 0.000 1.461 196 H HN 0.091 nan 8.280 nan 0.000 0.616 197 D N 0.652 121.106 120.400 0.090 0.000 2.466 197 D HA 0.001 4.686 4.640 0.074 0.000 0.262 197 D C 1.286 177.640 176.300 0.090 0.000 1.177 197 D CA -0.899 53.123 54.000 0.037 0.000 1.035 197 D CB 1.005 41.821 40.800 0.028 0.000 1.105 197 D HN 0.426 nan 8.370 nan 0.000 0.551 198 L N 0.196 121.449 121.223 0.049 0.000 2.083 198 L HA -0.104 4.280 4.340 0.074 0.000 0.209 198 L C 1.652 178.563 176.870 0.068 0.000 1.083 198 L CA 2.133 57.008 54.840 0.059 0.000 0.752 198 L CB -1.028 41.049 42.059 0.030 0.000 0.899 198 L HN 0.662 nan 8.230 nan 0.000 0.433 199 D N -0.839 119.595 120.400 0.056 0.000 2.104 199 D HA -0.299 4.385 4.640 0.074 0.000 0.194 199 D C 2.356 178.689 176.300 0.056 0.000 0.994 199 D CA 1.614 55.643 54.000 0.049 0.000 0.830 199 D CB -0.066 40.757 40.800 0.039 0.000 0.959 199 D HN 0.264 nan 8.370 nan 0.000 0.452 200 R N 0.053 120.596 120.500 0.072 0.000 2.081 200 R HA -0.021 4.364 4.340 0.074 0.000 0.235 200 R C 2.109 178.434 176.300 0.041 0.000 1.131 200 R CA 1.685 57.820 56.100 0.058 0.000 0.960 200 R CB -0.609 29.737 30.300 0.078 0.000 0.856 200 R HN 0.194 nan 8.270 nan 0.000 0.436 201 A N 0.249 123.127 122.820 0.097 0.000 1.972 201 A HA -0.223 4.142 4.320 0.074 0.000 0.219 201 A C 2.132 179.747 177.584 0.053 0.000 1.169 201 A CA 1.590 53.672 52.037 0.075 0.000 0.635 201 A CB -0.612 18.494 19.000 0.176 0.000 0.810 201 A HN 0.622 nan 8.150 nan 0.000 0.446 202 Q N -0.299 119.536 119.800 0.058 0.000 2.049 202 Q HA -0.164 4.221 4.340 0.074 0.000 0.198 202 Q C 1.955 177.982 176.000 0.045 0.000 0.971 202 Q CA 1.711 57.546 55.803 0.053 0.000 0.833 202 Q CB -0.108 28.661 28.738 0.053 0.000 0.896 202 Q HN 0.656 nan 8.270 nan 0.000 0.434 203 K N -0.441 119.982 120.400 0.039 0.000 2.057 203 K HA -0.119 4.246 4.320 0.074 0.000 0.207 203 K C 2.056 178.673 176.600 0.029 0.000 1.049 203 K CA 1.471 57.778 56.287 0.034 0.000 0.931 203 K CB -0.038 32.480 32.500 0.030 0.000 0.714 203 K HN 0.059 nan 8.250 nan 0.000 0.440 204 V N 1.105 121.029 119.914 0.016 0.000 2.261 204 V HA -0.277 3.887 4.120 0.074 0.000 0.246 204 V C 2.133 178.240 176.094 0.021 0.000 1.047 204 V CA 2.206 64.510 62.300 0.006 0.000 1.015 204 V CB -0.679 31.125 31.823 -0.033 0.000 0.642 204 V HN 0.410 nan 8.190 nan 0.000 0.446 205 T N -0.235 114.336 114.554 0.029 0.000 2.684 205 T HA -0.240 4.154 4.350 0.074 0.000 0.267 205 T C 1.802 176.533 174.700 0.051 0.000 1.036 205 T CA 1.954 64.079 62.100 0.043 0.000 1.148 205 T CB -0.301 68.601 68.868 0.057 0.000 0.863 205 T HN 0.622 nan 8.240 nan 0.000 0.436 206 E N 0.463 120.695 120.200 0.054 0.000 2.110 206 E HA -0.106 4.289 4.350 0.074 0.000 0.193 206 E C 2.474 179.111 176.600 0.062 0.000 0.988 206 E CA 1.459 57.896 56.400 0.061 0.000 0.804 206 E CB -0.274 29.461 29.700 0.059 0.000 0.745 206 E HN 0.436 nan 8.360 nan 0.000 0.458 207 T N 0.899 115.484 114.554 0.053 0.000 2.708 207 T HA -0.144 4.251 4.350 0.074 0.000 0.266 207 T C 2.157 176.889 174.700 0.054 0.000 1.037 207 T CA 1.208 63.341 62.100 0.055 0.000 1.146 207 T CB -0.348 68.550 68.868 0.051 0.000 0.865 207 T HN -0.025 nan 8.240 nan 0.000 0.435 208 V N 1.652 121.591 119.914 0.041 0.000 2.287 208 V HA -0.142 4.022 4.120 0.074 0.000 0.248 208 V C 2.535 178.647 176.094 0.030 0.000 1.053 208 V CA 1.594 63.910 62.300 0.026 0.000 1.027 208 V CB -0.718 31.115 31.823 0.017 0.000 0.646 208 V HN 0.438 nan 8.190 nan 0.000 0.447 209 L N -0.195 121.063 121.223 0.059 0.000 2.141 209 L HA -0.106 4.279 4.340 0.074 0.000 0.209 209 L C 2.712 179.679 176.870 0.162 0.000 1.094 209 L CA 1.297 56.202 54.840 0.109 0.000 0.763 209 L CB -0.804 41.340 42.059 0.142 0.000 0.908 209 L HN 0.372 nan 8.230 nan 0.000 0.437 210 A N 0.295 123.190 122.820 0.124 0.000 1.902 210 A HA -0.172 4.193 4.320 0.074 0.000 0.217 210 A C 2.545 180.190 177.584 0.102 0.000 1.181 210 A CA 1.767 53.881 52.037 0.129 0.000 0.623 210 A CB -0.600 18.458 19.000 0.096 0.000 0.818 210 A HN 0.393 nan 8.150 nan 0.000 0.443 211 A N -0.616 122.241 122.820 0.061 0.000 1.898 211 A HA 0.042 4.407 4.320 0.074 0.000 0.216 211 A C 2.230 179.798 177.584 -0.026 0.000 1.181 211 A CA 1.653 53.706 52.037 0.027 0.000 0.620 211 A CB -0.939 18.069 19.000 0.013 0.000 0.819 211 A HN 0.362 nan 8.150 nan 0.000 0.442 212 V N -1.247 118.621 119.914 -0.076 0.000 2.255 212 V HA -0.319 3.845 4.120 0.074 0.000 0.247 212 V C 2.402 178.286 176.094 -0.350 0.000 1.051 212 V CA 2.250 64.406 62.300 -0.240 0.000 1.018 212 V CB -1.099 30.523 31.823 -0.335 0.000 0.641 212 V HN 0.674 nan 8.190 nan 0.000 0.445 213 Y N 0.226 120.525 120.300 -0.002 0.000 2.293 213 Y HA -0.174 4.421 4.550 0.076 0.000 0.291 213 Y C 2.410 178.314 175.900 0.006 0.000 1.137 213 Y CA 1.687 59.788 58.100 0.001 0.000 1.202 213 Y CB -0.435 38.029 38.460 0.008 0.000 0.990 213 Y HN 0.171 nan 8.280 nan 0.000 0.537 214 K N 0.864 121.319 120.400 0.092 0.000 2.057 214 K HA -0.107 4.257 4.320 0.074 0.000 0.207 214 K C 2.172 178.781 176.600 0.014 0.000 1.049 214 K CA 1.441 57.762 56.287 0.056 0.000 0.931 214 K CB -0.645 31.886 32.500 0.051 0.000 0.714 214 K HN 0.165 nan 8.250 nan 0.000 0.440 215 A N 0.701 123.519 122.820 -0.004 0.000 1.933 215 A HA -0.079 4.286 4.320 0.074 0.000 0.218 215 A C 2.235 179.846 177.584 0.045 0.000 1.175 215 A CA 1.473 53.526 52.037 0.027 0.000 0.628 215 A CB -0.650 18.349 19.000 -0.001 0.000 0.814 215 A HN 0.324 nan 8.150 nan 0.000 0.444 216 L N -0.635 120.569 121.223 -0.032 0.000 2.046 216 L HA -0.173 4.212 4.340 0.074 0.000 0.208 216 L C 2.968 179.839 176.870 0.002 0.000 1.077 216 L CA 1.618 56.444 54.840 -0.024 0.000 0.747 216 L CB -0.482 41.546 42.059 -0.050 0.000 0.896 216 L HN 0.558 nan 8.230 nan 0.000 0.432 217 S N -0.172 115.533 115.700 0.008 0.000 2.356 217 S HA -0.209 4.306 4.470 0.074 0.000 0.223 217 S C 1.622 176.098 174.600 -0.205 0.000 1.032 217 S CA 1.627 59.808 58.200 -0.031 0.000 1.005 217 S CB -0.194 63.018 63.200 0.020 0.000 0.867 217 S HN 0.382 nan 8.310 nan 0.000 0.449 218 D N 0.571 120.847 120.400 -0.207 0.000 2.158 218 D HA -0.098 4.587 4.640 0.074 0.000 0.197 218 D C 1.436 177.303 176.300 -0.721 0.000 0.995 218 D CA 1.208 54.969 54.000 -0.398 0.000 0.846 218 D CB -0.454 40.172 40.800 -0.290 0.000 0.941 218 D HN 0.620 nan 8.370 nan 0.000 0.456 219 H N -0.509 118.310 119.070 -0.417 0.000 2.529 219 H HA 0.052 4.653 4.556 0.074 0.000 0.277 219 H C 0.024 175.145 175.328 -0.345 0.000 1.004 219 H CA 0.219 56.037 56.048 -0.384 0.000 1.167 219 H CB 0.225 29.866 29.762 -0.202 0.000 1.445 219 H HN 0.270 nan 8.280 nan 0.000 0.554 220 H N -1.186 117.792 119.070 -0.152 0.000 2.839 220 H HA -0.124 4.477 4.556 0.074 0.000 0.298 220 H C -0.028 175.301 175.328 0.001 0.000 1.224 220 H CA 0.338 56.248 56.048 -0.230 0.000 1.144 220 H CB -2.403 27.112 29.762 -0.412 0.000 1.372 220 H HN 0.075 nan 8.280 nan 0.000 0.408 221 V N 1.060 121.039 119.914 0.109 0.000 2.555 221 V HA -0.028 4.136 4.120 0.074 0.000 0.286 221 V C 0.815 177.030 176.094 0.202 0.000 1.044 221 V CA -0.314 62.058 62.300 0.121 0.000 1.026 221 V CB 0.672 32.515 31.823 0.033 0.000 0.981 221 V HN 0.382 nan 8.190 nan 0.000 0.480 222 Y N 5.465 125.821 120.300 0.094 0.000 2.613 222 Y HA 0.254 4.850 4.550 0.077 0.000 0.354 222 Y C 0.995 176.938 175.900 0.071 0.000 1.063 222 Y CA -0.384 57.776 58.100 0.100 0.000 1.384 222 Y CB 0.140 38.656 38.460 0.092 0.000 1.199 222 Y HN 0.630 nan 8.280 nan 0.000 0.517 223 L N 3.319 124.419 121.223 -0.206 0.000 2.079 223 L HA -0.205 4.179 4.340 0.074 0.000 0.210 223 L C 1.621 178.289 176.870 -0.336 0.000 1.081 223 L CA 1.431 56.169 54.840 -0.170 0.000 0.752 223 L CB -0.192 41.831 42.059 -0.059 0.000 0.896 223 L HN 0.534 nan 8.230 nan 0.000 0.433 224 E N 0.207 119.966 120.200 -0.735 0.000 2.268 224 E HA -0.098 4.297 4.350 0.074 0.000 0.195 224 E C 1.691 178.070 176.600 -0.368 0.000 0.995 224 E CA 0.932 56.989 56.400 -0.572 0.000 0.836 224 E CB -0.189 29.110 29.700 -0.668 0.000 0.763 224 E HN 0.406 nan 8.360 nan 0.000 0.491 225 G N 0.638 109.207 108.800 -0.385 0.000 3.702 225 G HA2 0.155 4.159 3.960 0.074 0.000 0.288 225 G HA3 0.155 4.159 3.960 0.074 0.000 0.288 225 G C -0.099 174.796 174.900 -0.009 0.000 1.193 225 G CA 0.230 45.335 45.100 0.008 0.000 0.952 225 G HN 0.200 nan 8.290 nan 0.000 0.544 226 T N -2.167 112.353 114.554 -0.057 0.000 2.864 226 T HA 0.750 5.145 4.350 0.074 0.000 0.299 226 T C -0.803 173.874 174.700 -0.039 0.000 1.166 226 T CA -0.819 61.264 62.100 -0.028 0.000 1.007 226 T CB 2.162 71.024 68.868 -0.009 0.000 1.219 226 T HN -0.030 nan 8.240 nan 0.000 0.506 227 L N 0.981 122.185 121.223 -0.032 0.000 2.333 227 L HA 0.788 5.173 4.340 0.074 0.000 0.263 227 L C -1.219 175.627 176.870 -0.041 0.000 1.014 227 L CA -1.386 53.415 54.840 -0.065 0.000 0.820 227 L CB 2.065 44.058 42.059 -0.110 0.000 1.352 227 L HN 0.644 nan 8.230 nan 0.000 0.421 228 L N 1.942 123.107 121.223 -0.097 0.000 2.341 228 L HA 0.476 4.861 4.340 0.074 0.000 0.278 228 L C -0.597 176.178 176.870 -0.158 0.000 1.005 228 L CA -0.150 54.632 54.840 -0.095 0.000 0.818 228 L CB 1.412 43.410 42.059 -0.101 0.000 1.259 228 L HN 0.540 nan 8.230 nan 0.000 0.418 229 K N 7.060 127.405 120.400 -0.090 0.000 2.540 229 K HA 0.543 4.907 4.320 0.074 0.000 0.218 229 K C -2.786 173.792 176.600 -0.037 0.000 1.017 229 K CA -1.543 54.698 56.287 -0.076 0.000 1.029 229 K CB 1.018 33.518 32.500 0.000 0.000 1.348 229 K HN 0.428 nan 8.250 nan 0.000 0.508 230 P HA 0.188 nan 4.420 nan 0.000 0.287 230 P C -1.169 176.232 177.300 0.169 0.000 1.292 230 P CA -0.748 62.369 63.100 0.029 0.000 0.879 230 P CB 1.008 32.702 31.700 -0.010 0.000 1.214 231 N N 1.135 119.932 118.700 0.162 0.000 2.482 231 N HA 0.117 4.901 4.740 0.074 0.000 0.260 231 N C 0.255 175.923 175.510 0.263 0.000 1.236 231 N CA -0.150 53.012 53.050 0.187 0.000 0.938 231 N CB 0.253 38.805 38.487 0.109 0.000 1.128 231 N HN 0.404 nan 8.380 nan 0.000 0.448 232 M N 0.538 120.247 119.600 0.183 0.000 2.226 232 M HA 0.102 4.627 4.480 0.074 0.000 0.324 232 M C -0.051 176.284 176.300 0.058 0.000 1.112 232 M CA -0.557 54.761 55.300 0.031 0.000 1.176 232 M CB 0.817 33.321 32.600 -0.160 0.000 1.430 232 M HN 0.212 nan 8.290 nan 0.000 0.462 233 V N 1.928 121.868 119.914 0.044 0.000 2.408 233 V HA 0.334 4.498 4.120 0.074 0.000 0.267 233 V C 0.353 176.467 176.094 0.034 0.000 1.047 233 V CA -0.147 62.186 62.300 0.055 0.000 0.937 233 V CB 0.148 32.008 31.823 0.061 0.000 0.999 233 V HN 0.999 nan 8.190 nan 0.000 0.472 234 T N 2.483 117.068 114.554 0.050 0.000 2.883 234 T HA 0.819 5.214 4.350 0.074 0.000 0.301 234 T C -0.150 174.579 174.700 0.049 0.000 1.158 234 T CA -0.193 61.924 62.100 0.028 0.000 1.007 234 T CB 1.892 70.762 68.868 0.003 0.000 1.186 234 T HN 0.890 nan 8.240 nan 0.000 0.499 235 A N 0.955 123.772 122.820 -0.004 0.000 2.366 235 A HA 0.687 5.051 4.320 0.074 0.000 0.250 235 A C 1.109 178.569 177.584 -0.207 0.000 1.099 235 A CA -0.023 51.971 52.037 -0.071 0.000 0.794 235 A CB -0.838 18.107 19.000 -0.092 0.000 1.056 235 A HN 1.508 nan 8.150 nan 0.000 0.499 236 G N -1.567 106.873 108.800 -0.599 0.000 2.636 236 G HA2 0.312 4.317 3.960 0.074 0.000 0.246 236 G HA3 0.312 4.317 3.960 0.074 0.000 0.246 236 G C 0.543 175.238 174.900 -0.343 0.000 1.216 236 G CA 0.365 45.057 45.100 -0.679 0.000 0.854 236 G HN 0.823 nan 8.290 nan 0.000 0.572 237 Q N -0.222 119.389 119.800 -0.315 0.000 2.181 237 Q HA -0.056 4.328 4.340 0.074 0.000 0.205 237 Q C 1.515 177.311 176.000 -0.340 0.000 0.980 237 Q CA 1.477 57.025 55.803 -0.426 0.000 0.862 237 Q CB -0.045 28.179 28.738 -0.857 0.000 0.905 237 Q HN 0.505 nan 8.270 nan 0.000 0.429 241 K N 1.101 121.451 120.400 -0.083 0.000 2.489 241 K HA 0.089 4.453 4.320 0.074 0.000 0.278 241 K C -0.211 176.348 176.600 -0.069 0.000 1.000 241 K CA 0.226 56.474 56.287 -0.066 0.000 1.012 241 K CB 0.285 32.757 32.500 -0.046 0.000 0.903 241 K HN 0.558 nan 8.250 nan 0.000 0.485 242 K N 2.979 123.342 120.400 -0.062 0.000 2.355 242 K HA 0.012 4.376 4.320 0.074 0.000 0.270 242 K C -0.218 176.358 176.600 -0.041 0.000 1.003 242 K CA 0.092 56.345 56.287 -0.057 0.000 0.957 242 K CB 0.416 32.885 32.500 -0.052 0.000 0.939 242 K HN 0.595 nan 8.250 nan 0.000 0.482 243 N N 0.026 118.705 118.700 -0.036 0.000 2.482 243 N HA 0.145 4.929 4.740 0.074 0.000 0.279 243 N C -0.437 175.061 175.510 -0.020 0.000 1.182 243 N CA -0.614 52.422 53.050 -0.024 0.000 0.969 243 N CB 0.955 39.431 38.487 -0.019 0.000 1.201 243 N HN 0.505 nan 8.380 nan 0.000 0.523 244 T N -2.378 112.168 114.554 -0.012 0.000 2.868 244 T HA 0.214 4.608 4.350 0.074 0.000 0.292 244 T C -1.863 172.832 174.700 -0.008 0.000 1.028 244 T CA -1.463 60.632 62.100 -0.008 0.000 1.059 244 T CB 1.103 69.969 68.868 -0.003 0.000 0.991 244 T HN 0.203 nan 8.240 nan 0.000 0.531 245 P HA -0.073 nan 4.420 nan 0.000 0.216 245 P C 1.205 178.504 177.300 -0.002 0.000 1.150 245 P CA 0.989 64.087 63.100 -0.005 0.000 0.837 245 P CB 0.063 31.767 31.700 0.008 0.000 0.786 246 E N -0.370 119.832 120.200 0.004 0.000 2.106 246 E HA -0.151 4.244 4.350 0.074 0.000 0.192 246 E C 1.916 178.521 176.600 0.008 0.000 0.984 246 E CA 1.094 57.499 56.400 0.009 0.000 0.806 246 E CB -0.686 29.020 29.700 0.010 0.000 0.750 246 E HN 0.412 nan 8.360 nan 0.000 0.458 247 E N 0.079 120.282 120.200 0.004 0.000 2.072 247 E HA -0.100 4.295 4.350 0.074 0.000 0.191 247 E C 2.061 178.664 176.600 0.006 0.000 0.985 247 E CA 0.762 57.166 56.400 0.006 0.000 0.801 247 E CB -0.107 29.595 29.700 0.003 0.000 0.750 247 E HN 0.224 nan 8.360 nan 0.000 0.452 248 I N 1.197 121.764 120.570 -0.005 0.000 2.179 248 I HA -0.297 3.918 4.170 0.074 0.000 0.242 248 I C 2.549 178.656 176.117 -0.017 0.000 1.088 248 I CA 1.049 62.340 61.300 -0.014 0.000 1.357 248 I CB -0.329 37.652 38.000 -0.032 0.000 1.051 248 I HN 0.099 nan 8.210 nan 0.000 0.409 249 A N 0.669 123.479 122.820 -0.017 0.000 1.883 249 A HA -0.246 4.119 4.320 0.074 0.000 0.217 249 A C 2.257 179.856 177.584 0.026 0.000 1.186 249 A CA 1.810 53.843 52.037 -0.008 0.000 0.624 249 A CB -0.928 18.074 19.000 0.003 0.000 0.822 249 A HN 0.387 nan 8.150 nan 0.000 0.444 250 L N -0.228 121.012 121.223 0.029 0.000 1.994 250 L HA -0.077 4.308 4.340 0.074 0.000 0.208 250 L C 2.714 179.614 176.870 0.051 0.000 1.071 250 L CA 2.373 57.238 54.840 0.042 0.000 0.745 250 L CB -0.987 41.092 42.059 0.033 0.000 0.892 250 L HN 0.360 nan 8.230 nan 0.000 0.431 251 A N -1.545 121.300 122.820 0.041 0.000 1.883 251 A HA -0.228 4.137 4.320 0.074 0.000 0.217 251 A C 2.251 179.874 177.584 0.064 0.000 1.186 251 A CA 2.480 54.546 52.037 0.048 0.000 0.624 251 A CB -1.300 17.723 19.000 0.039 0.000 0.822 251 A HN 0.544 nan 8.150 nan 0.000 0.444 252 T N -0.382 114.206 114.554 0.057 0.000 2.674 252 T HA -0.124 4.271 4.350 0.074 0.000 0.265 252 T C 1.865 176.646 174.700 0.134 0.000 1.039 252 T CA 1.681 63.833 62.100 0.086 0.000 1.150 252 T CB -0.511 68.373 68.868 0.027 0.000 0.864 252 T HN 0.149 nan 8.240 nan 0.000 0.427 253 V N 1.501 121.499 119.914 0.139 0.000 2.427 253 V HA -0.179 3.985 4.120 0.074 0.000 0.248 253 V C 2.634 178.838 176.094 0.185 0.000 1.051 253 V CA 1.514 63.934 62.300 0.199 0.000 1.048 253 V CB -0.706 31.230 31.823 0.187 0.000 0.666 253 V HN 0.495 nan 8.190 nan 0.000 0.456 254 Q N -0.078 119.798 119.800 0.127 0.000 2.020 254 Q HA -0.201 4.184 4.340 0.074 0.000 0.202 254 Q C 2.488 178.557 176.000 0.115 0.000 0.982 254 Q CA 1.898 57.767 55.803 0.109 0.000 0.838 254 Q CB -0.448 28.337 28.738 0.078 0.000 0.899 254 Q HN 0.662 nan 8.270 nan 0.000 0.423 255 A N 0.926 123.808 122.820 0.103 0.000 1.908 255 A HA -0.195 4.170 4.320 0.074 0.000 0.218 255 A C 2.078 179.716 177.584 0.090 0.000 1.181 255 A CA 1.354 53.445 52.037 0.090 0.000 0.627 255 A CB -0.762 18.287 19.000 0.082 0.000 0.818 255 A HN 0.296 nan 8.150 nan 0.000 0.445 256 L N -1.554 119.725 121.223 0.092 0.000 2.027 256 L HA -0.139 4.246 4.340 0.074 0.000 0.206 256 L C 2.793 179.802 176.870 0.231 0.000 1.074 256 L CA 1.421 56.270 54.840 0.015 0.000 0.745 256 L CB -0.551 41.366 42.059 -0.236 0.000 0.898 256 L HN 0.306 nan 8.230 nan 0.000 0.433 257 R N 0.115 120.834 120.500 0.365 0.000 2.127 257 R HA -0.150 4.235 4.340 0.074 0.000 0.238 257 R C 2.284 178.698 176.300 0.189 0.000 1.134 257 R CA 1.275 57.577 56.100 0.336 0.000 0.975 257 R CB -0.198 30.224 30.300 0.203 0.000 0.865 257 R HN 0.311 nan 8.270 nan 0.000 0.447 258 R N -0.867 119.717 120.500 0.140 0.000 2.275 258 R HA -0.003 4.381 4.340 0.074 0.000 0.199 258 R C 1.461 177.810 176.300 0.082 0.000 0.989 258 R CA 1.488 57.644 56.100 0.093 0.000 1.016 258 R CB 0.435 30.782 30.300 0.078 0.000 0.918 258 R HN 0.350 nan 8.270 nan 0.000 0.473 259 T N -5.148 109.455 114.554 0.082 0.000 3.098 259 T HA 0.168 4.562 4.350 0.074 0.000 0.256 259 T C 0.375 175.042 174.700 -0.055 0.000 0.921 259 T CA -0.328 61.806 62.100 0.058 0.000 0.916 259 T CB 0.322 69.249 68.868 0.097 0.000 1.246 259 T HN -0.183 nan 8.240 nan 0.000 0.511 260 V N 4.729 124.580 119.914 -0.105 0.000 2.368 260 V HA 0.421 4.585 4.120 0.074 0.000 0.266 260 V C -2.499 173.528 176.094 -0.113 0.000 1.045 260 V CA -2.012 60.039 62.300 -0.416 0.000 0.899 260 V CB 0.589 32.133 31.823 -0.466 0.000 1.006 260 V HN 0.272 nan 8.190 nan 0.000 0.470 261 P HA 0.082 nan 4.420 nan 0.000 0.267 261 P C 0.807 178.179 177.300 0.120 0.000 1.200 261 P CA 0.059 63.117 63.100 -0.069 0.000 0.772 261 P CB 0.795 32.414 31.700 -0.135 0.000 0.855 262 A N 3.467 126.317 122.820 0.049 0.000 2.024 262 A HA -0.187 4.178 4.320 0.074 0.000 0.220 262 A C 2.113 179.700 177.584 0.005 0.000 1.164 262 A CA 2.048 54.048 52.037 -0.062 0.000 0.643 262 A CB -1.552 17.345 19.000 -0.172 0.000 0.806 262 A HN 0.573 nan 8.150 nan 0.000 0.451 263 A N -0.496 122.317 122.820 -0.011 0.000 2.024 263 A HA 0.148 4.512 4.320 0.074 0.000 0.220 263 A C 1.116 178.679 177.584 -0.035 0.000 1.164 263 A CA 0.969 52.980 52.037 -0.044 0.000 0.643 263 A CB -0.805 18.154 19.000 -0.069 0.000 0.806 263 A HN 0.346 nan 8.150 nan 0.000 0.451 264 V N 1.213 121.145 119.914 0.029 0.000 2.485 264 V HA 0.001 4.165 4.120 0.074 0.000 0.287 264 V C 1.637 177.779 176.094 0.079 0.000 1.022 264 V CA 0.863 63.175 62.300 0.020 0.000 1.067 264 V CB 0.641 32.441 31.823 -0.038 0.000 0.967 264 V HN 0.550 nan 8.190 nan 0.000 0.479 265 T N 3.731 118.283 114.554 -0.004 0.000 2.821 265 T HA 0.113 4.507 4.350 0.074 0.000 0.267 265 T C 0.744 175.461 174.700 0.028 0.000 1.046 265 T CA 1.399 63.500 62.100 0.001 0.000 1.139 265 T CB 0.003 68.844 68.868 -0.045 0.000 0.871 265 T HN 0.961 nan 8.240 nan 0.000 0.454 266 G N -0.525 108.262 108.800 -0.023 0.000 2.601 266 G HA2 0.508 4.513 3.960 0.074 0.000 0.291 266 G HA3 0.508 4.513 3.960 0.074 0.000 0.291 266 G C -2.063 172.723 174.900 -0.191 0.000 1.456 266 G CA -0.677 44.387 45.100 -0.059 0.000 0.804 266 G HN 0.070 nan 8.290 nan 0.000 0.499 267 V N 1.063 120.815 119.914 -0.270 0.000 2.409 267 V HA 0.669 4.834 4.120 0.074 0.000 0.291 267 V C 0.085 175.904 176.094 -0.458 0.000 1.020 267 V CA -0.438 61.581 62.300 -0.469 0.000 0.848 267 V CB 1.461 32.842 31.823 -0.738 0.000 0.990 267 V HN 1.106 nan 8.190 nan 0.000 0.430 268 T N 1.730 116.045 114.554 -0.399 0.000 2.893 268 T HA 0.622 5.017 4.350 0.074 0.000 0.324 268 T C -0.576 174.024 174.700 -0.167 0.000 1.082 268 T CA -0.377 61.566 62.100 -0.262 0.000 0.983 268 T CB -0.033 68.705 68.868 -0.217 0.000 1.005 268 T HN 0.135 nan 8.240 nan 0.000 0.475 269 F N 3.401 123.368 119.950 0.028 0.000 2.518 269 F HA 0.406 4.966 4.527 0.054 0.000 0.359 269 F C 0.835 176.791 175.800 0.259 0.000 1.118 269 F CA -1.234 56.844 58.000 0.129 0.000 1.287 269 F CB 0.464 39.571 39.000 0.178 0.000 1.132 269 F HN 0.593 nan 8.300 nan 0.000 0.587 270 L N 0.558 122.022 121.223 0.402 0.000 2.439 270 L HA 0.484 4.868 4.340 0.074 0.000 0.261 270 L C 0.809 177.849 176.870 0.283 0.000 1.153 270 L CA -0.083 54.951 54.840 0.323 0.000 0.808 270 L CB 0.815 42.976 42.059 0.170 0.000 1.126 270 L HN 0.603 nan 8.230 nan 0.000 0.460 271 S N -0.732 115.018 115.700 0.083 0.000 2.535 271 S HA 0.469 4.983 4.470 0.074 0.000 0.214 271 S C 1.178 175.745 174.600 -0.056 0.000 0.980 271 S CA 0.008 58.121 58.200 -0.146 0.000 0.907 271 S CB -0.699 62.144 63.200 -0.596 0.000 0.790 271 S HN 1.651 nan 8.310 nan 0.000 0.510 272 G N 1.793 110.596 108.800 0.005 0.000 2.591 272 G HA2 -0.216 3.788 3.960 0.074 0.000 0.298 272 G HA3 -0.216 3.788 3.960 0.074 0.000 0.298 272 G C 0.688 175.633 174.900 0.075 0.000 1.195 272 G CA 0.063 45.189 45.100 0.042 0.000 0.989 272 G HN 1.368 nan 8.290 nan 0.000 0.551 273 G N 0.269 109.171 108.800 0.170 0.000 3.502 273 G HA2 0.486 4.490 3.960 0.074 0.000 0.267 273 G HA3 0.486 4.490 3.960 0.074 0.000 0.267 273 G C 0.544 175.515 174.900 0.119 0.000 1.090 273 G CA 0.742 45.994 45.100 0.253 0.000 0.795 273 G HN 0.730 nan 8.290 nan 0.000 0.535 274 Q N 1.105 120.916 119.800 0.018 0.000 2.373 274 Q HA 0.367 4.751 4.340 0.074 0.000 0.255 274 Q C 0.729 176.692 176.000 -0.062 0.000 0.980 274 Q CA -0.275 55.504 55.803 -0.040 0.000 0.882 274 Q CB 1.241 29.926 28.738 -0.088 0.000 1.249 274 Q HN 0.358 nan 8.270 nan 0.000 0.438 275 S N 1.031 116.700 115.700 -0.051 0.000 2.589 275 S HA 0.004 4.519 4.470 0.074 0.000 0.265 275 S C 0.743 175.289 174.600 -0.091 0.000 1.342 275 S CA -0.413 57.756 58.200 -0.051 0.000 1.005 275 S CB 0.851 64.033 63.200 -0.030 0.000 0.909 275 S HN 0.698 nan 8.310 nan 0.000 0.555 276 E N 0.512 120.664 120.200 -0.080 0.000 2.070 276 E HA -0.205 4.189 4.350 0.074 0.000 0.197 276 E C 1.955 178.492 176.600 -0.105 0.000 1.004 276 E CA 1.516 57.857 56.400 -0.099 0.000 0.805 276 E CB -0.114 29.550 29.700 -0.060 0.000 0.744 276 E HN 0.661 nan 8.360 nan 0.000 0.451 277 E N 0.788 120.950 120.200 -0.064 0.000 2.047 277 E HA -0.182 4.213 4.350 0.074 0.000 0.191 277 E C 1.926 178.497 176.600 -0.048 0.000 0.987 277 E CA 1.001 57.376 56.400 -0.042 0.000 0.799 277 E CB -0.040 29.671 29.700 0.017 0.000 0.752 277 E HN 0.306 nan 8.360 nan 0.000 0.449 278 E N 0.154 120.325 120.200 -0.048 0.000 2.058 278 E HA -0.191 4.204 4.350 0.074 0.000 0.194 278 E C 1.977 178.534 176.600 -0.072 0.000 0.997 278 E CA 1.126 57.497 56.400 -0.048 0.000 0.801 278 E CB -0.120 29.549 29.700 -0.052 0.000 0.746 278 E HN 0.222 nan 8.360 nan 0.000 0.450 279 A N 0.628 123.373 122.820 -0.124 0.000 1.940 279 A HA -0.192 4.172 4.320 0.074 0.000 0.219 279 A C 2.326 179.899 177.584 -0.018 0.000 1.176 279 A CA 1.970 53.916 52.037 -0.153 0.000 0.631 279 A CB -0.735 17.984 19.000 -0.468 0.000 0.814 279 A HN 0.207 nan 8.150 nan 0.000 0.446 280 T N -0.615 113.881 114.554 -0.096 0.000 2.732 280 T HA -0.075 4.319 4.350 0.074 0.000 0.261 280 T C 1.898 176.520 174.700 -0.130 0.000 1.040 280 T CA 1.396 63.371 62.100 -0.208 0.000 1.145 280 T CB -0.501 68.015 68.868 -0.587 0.000 0.866 280 T HN 0.130 nan 8.240 nan 0.000 0.427 281 V N 2.775 122.661 119.914 -0.045 0.000 2.287 281 V HA -0.211 3.954 4.120 0.074 0.000 0.248 281 V C 2.483 178.603 176.094 0.042 0.000 1.053 281 V CA 1.627 63.980 62.300 0.089 0.000 1.027 281 V CB -0.678 31.208 31.823 0.105 0.000 0.646 281 V HN 0.435 nan 8.190 nan 0.000 0.447 282 N N -0.041 118.656 118.700 -0.004 0.000 2.120 282 N HA -0.137 4.647 4.740 0.074 0.000 0.188 282 N C 1.663 177.145 175.510 -0.047 0.000 1.024 282 N CA 1.329 54.357 53.050 -0.035 0.000 0.852 282 N CB -0.579 37.868 38.487 -0.068 0.000 1.003 282 N HN 0.388 nan 8.380 nan 0.000 0.424 283 L N 0.747 121.959 121.223 -0.018 0.000 2.083 283 L HA -0.038 4.346 4.340 0.074 0.000 0.209 283 L C 2.291 179.189 176.870 0.046 0.000 1.083 283 L CA 1.509 56.352 54.840 0.006 0.000 0.752 283 L CB -0.992 41.127 42.059 0.100 0.000 0.899 283 L HN 0.020 nan 8.230 nan 0.000 0.433 284 S N -0.982 114.756 115.700 0.065 0.000 2.368 284 S HA -0.142 4.373 4.470 0.074 0.000 0.225 284 S C 2.120 176.766 174.600 0.077 0.000 1.030 284 S CA 1.118 59.378 58.200 0.101 0.000 0.999 284 S CB -0.407 62.894 63.200 0.169 0.000 0.844 284 S HN 0.679 nan 8.310 nan 0.000 0.459 285 A N 1.328 124.180 122.820 0.054 0.000 1.902 285 A HA -0.036 4.329 4.320 0.074 0.000 0.217 285 A C 2.052 179.658 177.584 0.036 0.000 1.181 285 A CA 1.426 53.486 52.037 0.039 0.000 0.623 285 A CB -0.771 18.242 19.000 0.023 0.000 0.818 285 A HN 0.594 nan 8.150 nan 0.000 0.443 286 I N 0.183 120.764 120.570 0.019 0.000 2.208 286 I HA -0.268 3.947 4.170 0.074 0.000 0.245 286 I C 1.552 177.726 176.117 0.096 0.000 1.097 286 I CA 1.219 62.542 61.300 0.038 0.000 1.363 286 I CB -0.375 37.603 38.000 -0.036 0.000 1.051 286 I HN 0.351 nan 8.210 nan 0.000 0.413 287 N N 0.961 119.720 118.700 0.099 0.000 2.515 287 N HA -0.037 4.748 4.740 0.074 0.000 0.191 287 N C 0.655 176.214 175.510 0.082 0.000 1.182 287 N CA 0.491 53.607 53.050 0.110 0.000 0.879 287 N CB -0.019 38.537 38.487 0.115 0.000 0.984 287 N HN 0.438 nan 8.380 nan 0.000 0.453 288 N N -0.025 118.716 118.700 0.069 0.000 2.170 288 N HA 0.068 4.853 4.740 0.074 0.000 0.222 288 N C -0.341 175.198 175.510 0.047 0.000 1.218 288 N CA -0.005 53.077 53.050 0.053 0.000 0.889 288 N CB 1.569 40.084 38.487 0.046 0.000 1.083 288 N HN -0.120 nan 8.380 nan 0.000 0.520 289 V N 4.007 123.956 119.914 0.057 0.000 2.529 289 V HA 0.079 4.244 4.120 0.074 0.000 0.292 289 V C -1.615 174.505 176.094 0.044 0.000 1.028 289 V CA -0.613 61.719 62.300 0.053 0.000 1.074 289 V CB 1.016 32.882 31.823 0.071 0.000 0.958 289 V HN 0.072 nan 8.190 nan 0.000 0.481 290 P HA 0.260 nan 4.420 nan 0.000 0.228 290 P C -0.668 176.643 177.300 0.018 0.000 1.748 290 P CA 0.290 63.403 63.100 0.022 0.000 0.909 290 P CB -0.074 31.636 31.700 0.017 0.000 1.882 291 L N -0.300 120.936 121.223 0.021 0.000 2.376 291 L HA 0.504 4.888 4.340 0.074 0.000 0.258 291 L C 0.572 177.435 176.870 -0.011 0.000 1.013 291 L CA -1.539 53.308 54.840 0.011 0.000 0.822 291 L CB 2.119 44.196 42.059 0.031 0.000 1.388 291 L HN -0.173 nan 8.230 nan 0.000 0.413 292 I N 1.769 122.312 120.570 -0.046 0.000 2.598 292 I HA 0.079 4.294 4.170 0.074 0.000 0.284 292 I C 0.037 176.046 176.117 -0.181 0.000 1.140 292 I CA 0.364 61.599 61.300 -0.107 0.000 1.420 292 I CB 0.175 38.101 38.000 -0.125 0.000 1.387 292 I HN 0.450 nan 8.210 nan 0.000 0.553 293 R N 7.821 128.189 120.500 -0.219 0.000 2.363 293 R HA 0.262 4.647 4.340 0.074 0.000 0.297 293 R C -1.813 174.171 176.300 -0.526 0.000 1.208 293 R CA -1.268 54.624 56.100 -0.346 0.000 1.121 293 R CB 1.040 31.356 30.300 0.026 0.000 1.124 293 R HN 0.453 nan 8.270 nan 0.000 0.561 294 P HA -0.072 nan 4.420 nan 0.000 0.237 294 P C -0.587 176.348 177.300 -0.608 0.000 1.178 294 P CA 0.669 63.280 63.100 -0.814 0.000 0.766 294 P CB 0.375 31.544 31.700 -0.884 0.000 0.876 295 W N -0.267 121.008 121.300 -0.043 0.000 2.799 295 W HA 0.698 5.385 4.660 0.045 0.000 0.349 295 W C -0.347 176.147 176.519 -0.042 0.000 1.100 295 W CA -1.731 55.579 57.345 -0.058 0.000 1.174 295 W CB 0.793 30.204 29.460 -0.082 0.000 1.427 295 W HN -0.214 nan 8.180 nan 0.000 0.547 296 A N 2.195 125.143 122.820 0.213 0.000 2.498 296 A HA 0.443 4.808 4.320 0.074 0.000 0.239 296 A C -0.606 177.055 177.584 0.129 0.000 1.068 296 A CA 0.076 52.186 52.037 0.122 0.000 0.766 296 A CB 0.158 19.177 19.000 0.031 0.000 1.003 296 A HN 0.650 nan 8.150 nan 0.000 0.497 297 L N 3.020 124.332 121.223 0.148 0.000 2.353 297 L HA 0.458 4.843 4.340 0.074 0.000 0.270 297 L C 0.424 177.409 176.870 0.192 0.000 1.003 297 L CA -0.111 54.844 54.840 0.192 0.000 0.862 297 L CB 1.423 43.694 42.059 0.354 0.000 1.221 297 L HN 0.905 nan 8.230 nan 0.000 0.430 298 T N 1.611 116.217 114.554 0.088 0.000 2.604 298 T HA 0.682 5.077 4.350 0.074 0.000 0.267 298 T C -1.220 173.521 174.700 0.068 0.000 0.923 298 T CA -0.377 61.754 62.100 0.052 0.000 1.077 298 T CB 1.149 69.917 68.868 -0.167 0.000 1.392 298 T HN 0.211 nan 8.240 nan 0.000 0.531 299 F N 0.178 120.006 119.950 -0.203 0.000 2.538 299 F HA 0.836 5.399 4.527 0.060 0.000 0.325 299 F C -0.072 175.534 175.800 -0.323 0.000 1.066 299 F CA -1.067 56.634 58.000 -0.498 0.000 0.946 299 F CB 1.779 40.042 39.000 -1.228 0.000 1.199 299 F HN 0.361 nan 8.300 nan 0.000 0.473 300 S N 2.532 118.191 115.700 -0.068 0.000 2.312 300 S HA 0.453 4.967 4.470 0.074 0.000 0.173 300 S C -1.902 172.925 174.600 0.378 0.000 1.488 300 S CA -0.382 57.868 58.200 0.084 0.000 1.239 300 S CB -0.504 62.729 63.200 0.055 0.000 1.215 300 S HN 0.526 nan 8.310 nan 0.000 0.438 301 Y N 1.247 121.732 120.300 0.308 0.000 2.387 301 Y HA 0.691 5.285 4.550 0.074 0.000 0.336 301 Y C 1.108 177.100 175.900 0.153 0.000 1.067 301 Y CA -0.886 57.339 58.100 0.208 0.000 1.114 301 Y CB 1.569 40.127 38.460 0.164 0.000 1.208 301 Y HN 0.515 nan 8.280 nan 0.000 0.458 302 G N 1.988 110.944 108.800 0.260 0.000 2.529 302 G HA2 0.057 4.062 3.960 0.074 0.000 0.220 302 G HA3 0.057 4.062 3.960 0.074 0.000 0.220 302 G C 1.293 176.260 174.900 0.111 0.000 1.976 302 G CA -0.230 44.966 45.100 0.161 0.000 0.789 302 G HN 0.518 nan 8.290 nan 0.000 0.695 303 R N 0.586 121.121 120.500 0.059 0.000 2.105 303 R HA -0.033 4.351 4.340 0.074 0.000 0.239 303 R C 2.720 179.020 176.300 0.000 0.000 1.135 303 R CA 1.172 57.286 56.100 0.023 0.000 0.967 303 R CB -0.338 29.962 30.300 0.000 0.000 0.861 303 R HN 0.341 nan 8.270 nan 0.000 0.442 304 A N 0.403 123.196 122.820 -0.046 0.000 2.172 304 A HA -0.048 4.316 4.320 0.074 0.000 0.216 304 A C 1.892 179.469 177.584 -0.012 0.000 1.154 304 A CA 0.900 52.865 52.037 -0.119 0.000 0.701 304 A CB -0.106 18.632 19.000 -0.436 0.000 0.789 304 A HN 0.212 nan 8.150 nan 0.000 0.465 305 L N -2.168 119.098 121.223 0.071 0.000 2.515 305 L HA 0.067 4.451 4.340 0.074 0.000 0.223 305 L C 2.150 179.058 176.870 0.062 0.000 1.079 305 L CA 0.483 55.371 54.840 0.080 0.000 0.857 305 L CB 0.131 42.276 42.059 0.144 0.000 1.050 305 L HN 0.426 nan 8.230 nan 0.000 0.476 306 Q N -1.174 118.667 119.800 0.069 0.000 2.280 306 Q HA 0.207 4.591 4.340 0.074 0.000 0.244 306 Q C 2.146 178.189 176.000 0.072 0.000 0.847 306 Q CA 0.518 56.376 55.803 0.092 0.000 0.945 306 Q CB 0.588 29.411 28.738 0.141 0.000 1.115 306 Q HN 0.372 nan 8.270 nan 0.000 0.513 307 A N 1.100 123.943 122.820 0.038 0.000 1.873 307 A HA -0.240 4.125 4.320 0.074 0.000 0.218 307 A C 2.195 179.802 177.584 0.039 0.000 1.193 307 A CA 2.154 54.205 52.037 0.024 0.000 0.629 307 A CB -0.685 18.319 19.000 0.006 0.000 0.826 307 A HN 0.236 nan 8.150 nan 0.000 0.447 308 S N -0.774 114.950 115.700 0.040 0.000 2.423 308 S HA -0.073 4.442 4.470 0.074 0.000 0.231 308 S C 1.852 176.499 174.600 0.078 0.000 1.014 308 S CA 1.152 59.381 58.200 0.048 0.000 0.965 308 S CB -0.371 62.851 63.200 0.035 0.000 0.785 308 S HN 0.357 nan 8.310 nan 0.000 0.495 309 V N 2.070 122.040 119.914 0.094 0.000 2.261 309 V HA -0.174 3.991 4.120 0.074 0.000 0.246 309 V C 2.190 178.417 176.094 0.222 0.000 1.047 309 V CA 1.589 63.969 62.300 0.134 0.000 1.015 309 V CB -0.730 31.163 31.823 0.117 0.000 0.642 309 V HN 0.408 nan 8.190 nan 0.000 0.446 310 L N -0.504 120.840 121.223 0.203 0.000 2.012 310 L HA -0.234 4.151 4.340 0.074 0.000 0.210 310 L C 2.762 179.753 176.870 0.202 0.000 1.073 310 L CA 2.039 57.015 54.840 0.227 0.000 0.748 310 L CB -0.549 41.532 42.059 0.038 0.000 0.891 310 L HN 0.236 nan 8.230 nan 0.000 0.431 311 R N -0.266 120.303 120.500 0.114 0.000 2.081 311 R HA -0.165 4.220 4.340 0.074 0.000 0.235 311 R C 2.317 178.667 176.300 0.084 0.000 1.131 311 R CA 1.425 57.566 56.100 0.068 0.000 0.960 311 R CB -0.246 30.079 30.300 0.042 0.000 0.856 311 R HN 0.374 nan 8.270 nan 0.000 0.436 312 A N -0.220 122.673 122.820 0.121 0.000 1.930 312 A HA -0.186 4.179 4.320 0.074 0.000 0.217 312 A C 1.823 179.514 177.584 0.178 0.000 1.175 312 A CA 1.180 53.290 52.037 0.122 0.000 0.627 312 A CB -0.872 18.195 19.000 0.113 0.000 0.815 312 A HN 0.685 nan 8.150 nan 0.000 0.443 313 W N 0.163 121.481 121.300 0.031 0.000 2.378 313 W HA 0.101 4.806 4.660 0.075 0.000 0.313 313 W C 1.482 178.015 176.519 0.023 0.000 1.197 313 W CA 1.993 59.361 57.345 0.039 0.000 1.304 313 W CB -0.439 29.069 29.460 0.080 0.000 1.148 313 W HN 0.862 nan 8.180 nan 0.000 0.494 314 A N -0.150 122.588 122.820 -0.137 0.000 2.832 314 A HA -0.020 4.345 4.320 0.074 0.000 0.280 314 A C 1.648 178.800 177.584 -0.720 0.000 1.464 314 A CA 1.973 53.814 52.037 -0.328 0.000 0.804 314 A CB -2.122 16.772 19.000 -0.177 0.000 1.020 314 A HN 1.912 nan 8.150 nan 0.000 0.563 315 G N -2.197 105.610 108.800 -1.656 0.000 2.155 315 G HA2 -0.289 3.716 3.960 0.074 0.000 0.257 315 G HA3 -0.289 3.716 3.960 0.074 0.000 0.257 315 G C -0.005 174.239 174.900 -1.092 0.000 0.983 315 G CA 1.190 45.132 45.100 -1.930 0.000 0.676 315 G HN 1.244 nan 8.290 nan 0.000 0.528 316 K N -0.415 119.463 120.400 -0.870 0.000 2.235 316 K HA 0.521 4.885 4.320 0.074 0.000 0.266 316 K C 0.900 177.508 176.600 0.013 0.000 0.980 316 K CA -0.920 55.202 56.287 -0.276 0.000 0.849 316 K CB 1.594 33.986 32.500 -0.180 0.000 1.098 316 K HN -0.031 nan 8.250 nan 0.000 0.445 317 K N 1.608 122.069 120.400 0.103 0.000 2.281 317 K HA -0.168 4.196 4.320 0.074 0.000 0.203 317 K C 0.802 177.482 176.600 0.133 0.000 1.046 317 K CA 1.493 57.886 56.287 0.176 0.000 0.938 317 K CB 0.127 32.701 32.500 0.124 0.000 0.737 317 K HN 0.471 nan 8.250 nan 0.000 0.458 318 E N -0.210 120.038 120.200 0.080 0.000 2.347 318 E HA -0.047 4.347 4.350 0.074 0.000 0.196 318 E C 0.536 177.185 176.600 0.082 0.000 1.008 318 E CA 0.707 57.145 56.400 0.063 0.000 0.852 318 E CB 0.020 29.739 29.700 0.031 0.000 0.783 318 E HN 0.234 nan 8.360 nan 0.000 0.505 319 N N 0.005 118.778 118.700 0.121 0.000 2.235 319 N HA 0.168 4.953 4.740 0.074 0.000 0.209 319 N C 1.007 176.659 175.510 0.237 0.000 1.122 319 N CA 0.045 53.188 53.050 0.155 0.000 0.845 319 N CB 0.242 38.804 38.487 0.126 0.000 1.004 319 N HN 0.191 nan 8.380 nan 0.000 0.499 320 I N 0.665 121.367 120.570 0.220 0.000 2.163 320 I HA -0.292 3.923 4.170 0.074 0.000 0.243 320 I C 2.264 178.430 176.117 0.082 0.000 1.085 320 I CA 1.173 62.565 61.300 0.153 0.000 1.347 320 I CB -0.204 37.860 38.000 0.105 0.000 1.044 320 I HN 0.123 nan 8.210 nan 0.000 0.408 321 A N 0.725 123.590 122.820 0.074 0.000 1.877 321 A HA -0.180 4.185 4.320 0.074 0.000 0.216 321 A C 2.555 180.171 177.584 0.054 0.000 1.186 321 A CA 1.951 54.018 52.037 0.050 0.000 0.620 321 A CB -0.881 18.146 19.000 0.045 0.000 0.822 321 A HN 0.444 nan 8.150 nan 0.000 0.443 322 A N -0.484 122.380 122.820 0.073 0.000 1.877 322 A HA 0.113 4.477 4.320 0.074 0.000 0.216 322 A C 2.445 180.078 177.584 0.081 0.000 1.186 322 A CA 2.042 54.123 52.037 0.073 0.000 0.620 322 A CB -1.482 17.566 19.000 0.080 0.000 0.822 322 A HN 0.745 nan 8.150 nan 0.000 0.443 323 G N -0.756 108.111 108.800 0.112 0.000 2.459 323 G HA2 -0.268 3.737 3.960 0.074 0.000 0.217 323 G HA3 -0.268 3.737 3.960 0.074 0.000 0.217 323 G C 1.594 176.508 174.900 0.023 0.000 1.183 323 G CA 1.038 46.198 45.100 0.100 0.000 0.776 323 G HN 0.644 nan 8.290 nan 0.000 0.552 324 Q N 0.065 119.862 119.800 -0.006 0.000 2.170 324 Q HA -0.071 4.313 4.340 0.074 0.000 0.203 324 Q C 2.468 178.468 176.000 -0.000 0.000 0.976 324 Q CA 0.900 56.687 55.803 -0.028 0.000 0.858 324 Q CB -0.165 28.553 28.738 -0.034 0.000 0.907 324 Q HN 0.416 nan 8.270 nan 0.000 0.433 325 N N 0.445 119.156 118.700 0.018 0.000 2.142 325 N HA -0.142 4.642 4.740 0.074 0.000 0.186 325 N C 1.601 177.126 175.510 0.025 0.000 1.023 325 N CA 0.920 53.984 53.050 0.024 0.000 0.852 325 N CB 0.078 38.583 38.487 0.030 0.000 0.998 325 N HN 0.250 nan 8.380 nan 0.000 0.424 326 E N 1.124 121.343 120.200 0.031 0.000 2.110 326 E HA -0.152 4.243 4.350 0.074 0.000 0.193 326 E C 2.050 178.663 176.600 0.021 0.000 0.988 326 E CA 0.415 56.834 56.400 0.032 0.000 0.804 326 E CB -0.392 29.335 29.700 0.046 0.000 0.745 326 E HN 0.248 nan 8.360 nan 0.000 0.458 327 L N 0.747 121.977 121.223 0.013 0.000 2.027 327 L HA -0.126 4.258 4.340 0.074 0.000 0.206 327 L C 2.295 179.171 176.870 0.011 0.000 1.074 327 L CA 1.364 56.208 54.840 0.006 0.000 0.745 327 L CB -0.549 41.500 42.059 -0.017 0.000 0.898 327 L HN 0.056 nan 8.230 nan 0.000 0.433 328 L N -0.681 120.549 121.223 0.013 0.000 2.042 328 L HA -0.264 4.121 4.340 0.074 0.000 0.210 328 L C 2.613 179.495 176.870 0.020 0.000 1.076 328 L CA 1.626 56.477 54.840 0.019 0.000 0.749 328 L CB -0.631 41.440 42.059 0.020 0.000 0.893 328 L HN 0.242 nan 8.230 nan 0.000 0.432 329 K N -0.506 119.906 120.400 0.020 0.000 2.032 329 K HA -0.146 4.218 4.320 0.074 0.000 0.209 329 K C 2.320 178.925 176.600 0.008 0.000 1.048 329 K CA 1.213 57.514 56.287 0.024 0.000 0.927 329 K CB -0.074 32.444 32.500 0.030 0.000 0.712 329 K HN 0.184 nan 8.250 nan 0.000 0.441 330 R N -0.009 120.484 120.500 -0.013 0.000 2.119 330 R HA 0.039 4.424 4.340 0.074 0.000 0.222 330 R C 2.253 178.483 176.300 -0.117 0.000 1.088 330 R CA 0.985 57.048 56.100 -0.061 0.000 0.984 330 R CB -0.302 29.970 30.300 -0.047 0.000 0.884 330 R HN 0.187 nan 8.270 nan 0.000 0.447 331 A N 1.592 124.374 122.820 -0.063 0.000 1.902 331 A HA -0.210 4.155 4.320 0.074 0.000 0.217 331 A C 2.160 179.722 177.584 -0.036 0.000 1.181 331 A CA 1.664 53.672 52.037 -0.050 0.000 0.623 331 A CB -0.274 18.756 19.000 0.049 0.000 0.818 331 A HN 0.081 nan 8.150 nan 0.000 0.443 332 K N 0.344 120.743 120.400 -0.002 0.000 2.026 332 K HA -0.011 4.353 4.320 0.074 0.000 0.208 332 K C 2.004 178.615 176.600 0.018 0.000 1.048 332 K CA 1.812 58.116 56.287 0.029 0.000 0.929 332 K CB -0.725 31.802 32.500 0.045 0.000 0.713 332 K HN 0.315 nan 8.250 nan 0.000 0.439 333 A N 0.905 123.715 122.820 -0.017 0.000 1.940 333 A HA -0.170 4.194 4.320 0.074 0.000 0.219 333 A C 1.898 179.346 177.584 -0.227 0.000 1.176 333 A CA 1.911 53.915 52.037 -0.056 0.000 0.631 333 A CB -0.601 18.308 19.000 -0.151 0.000 0.814 333 A HN 0.429 nan 8.150 nan 0.000 0.446 334 N N -0.297 118.211 118.700 -0.319 0.000 2.376 334 N HA -0.058 4.727 4.740 0.074 0.000 0.177 334 N C 1.830 177.254 175.510 -0.142 0.000 1.024 334 N CA 1.133 53.874 53.050 -0.515 0.000 0.893 334 N CB -0.418 37.273 38.487 -1.328 0.000 0.980 334 N HN 0.475 nan 8.380 nan 0.000 0.439 335 G N 0.973 109.800 108.800 0.046 0.000 2.408 335 G HA2 -0.186 3.819 3.960 0.074 0.000 0.217 335 G HA3 -0.186 3.819 3.960 0.074 0.000 0.217 335 G C 1.221 176.203 174.900 0.136 0.000 1.150 335 G CA 0.574 45.798 45.100 0.207 0.000 0.776 335 G HN 0.186 nan 8.290 nan 0.000 0.542 336 D N 1.095 121.557 120.400 0.105 0.000 2.097 336 D HA -0.015 4.670 4.640 0.074 0.000 0.197 336 D C 2.851 179.235 176.300 0.140 0.000 0.984 336 D CA 1.204 55.282 54.000 0.130 0.000 0.826 336 D CB -0.486 40.424 40.800 0.183 0.000 0.973 336 D HN 0.268 nan 8.370 nan 0.000 0.460 337 A N 1.082 123.969 122.820 0.112 0.000 1.940 337 A HA -0.092 4.272 4.320 0.074 0.000 0.219 337 A C 2.228 179.886 177.584 0.123 0.000 1.176 337 A CA 2.131 54.229 52.037 0.102 0.000 0.631 337 A CB -0.679 18.310 19.000 -0.017 0.000 0.814 337 A HN 0.233 nan 8.150 nan 0.000 0.446 338 A N -1.422 121.489 122.820 0.152 0.000 2.216 338 A HA -0.035 4.329 4.320 0.074 0.000 0.214 338 A C 1.808 179.467 177.584 0.125 0.000 1.160 338 A CA 1.310 53.449 52.037 0.169 0.000 0.725 338 A CB -0.291 18.834 19.000 0.208 0.000 0.784 338 A HN 0.672 nan 8.150 nan 0.000 0.472 339 Q N -2.096 117.772 119.800 0.113 0.000 2.217 339 Q HA 0.293 4.678 4.340 0.074 0.000 0.217 339 Q C 0.916 176.968 176.000 0.086 0.000 0.844 339 Q CA 0.270 56.127 55.803 0.089 0.000 0.957 339 Q CB 0.664 29.448 28.738 0.078 0.000 1.127 339 Q HN 0.782 nan 8.270 nan 0.000 0.503 340 G N 1.952 110.812 108.800 0.100 0.000 2.160 340 G HA2 -0.307 3.698 3.960 0.074 0.000 0.251 340 G HA3 -0.307 3.698 3.960 0.074 0.000 0.251 340 G C 0.489 175.442 174.900 0.089 0.000 1.008 340 G CA 0.506 45.661 45.100 0.093 0.000 0.724 340 G HN 0.269 nan 8.290 nan 0.000 0.514 341 K N -0.862 119.600 120.400 0.103 0.000 2.414 341 K HA 0.222 4.587 4.320 0.074 0.000 0.204 341 K C 0.309 176.976 176.600 0.113 0.000 1.026 341 K CA -0.612 55.727 56.287 0.087 0.000 1.108 341 K CB 0.644 33.187 32.500 0.072 0.000 0.855 341 K HN 0.418 nan 8.250 nan 0.000 0.517 342 Y N 1.450 121.763 120.300 0.022 0.000 2.319 342 Y HA 0.121 4.707 4.550 0.060 0.000 0.328 342 Y C 0.140 176.046 175.900 0.011 0.000 1.133 342 Y CA -0.499 57.610 58.100 0.015 0.000 1.265 342 Y CB 0.561 39.028 38.460 0.013 0.000 1.218 342 Y HN -0.282 nan 8.280 nan 0.000 0.508 346 G N 1.286 110.102 108.800 0.027 0.000 2.205 346 G HA2 -0.202 3.802 3.960 0.074 0.000 0.261 346 G HA3 -0.202 3.802 3.960 0.074 0.000 0.261 346 G C 1.621 176.532 174.900 0.018 0.000 0.980 346 G CA 1.681 46.807 45.100 0.044 0.000 0.632 346 G HN 2.363 nan 8.290 nan 0.000 0.533 347 S N -0.125 115.518 115.700 -0.095 0.000 2.442 347 S HA 0.344 4.859 4.470 0.074 0.000 0.236 347 S C 2.140 176.785 174.600 0.074 0.000 1.007 347 S CA 1.456 59.615 58.200 -0.068 0.000 0.965 347 S CB -0.120 62.959 63.200 -0.202 0.000 0.773 347 S HN 1.784 nan 8.310 nan 0.000 0.504 348 A N 0.713 123.664 122.820 0.217 0.000 2.423 348 A HA 0.649 5.014 4.320 0.074 0.000 0.246 348 A C 1.170 178.820 177.584 0.110 0.000 1.278 348 A CA 0.184 52.331 52.037 0.183 0.000 0.903 348 A CB -0.841 18.293 19.000 0.222 0.000 0.997 348 A HN 1.544 nan 8.150 nan 0.000 0.510 352 G N -0.107 108.705 108.800 0.020 0.000 2.584 352 G HA2 0.179 4.184 3.960 0.074 0.000 0.229 352 G HA3 0.179 4.184 3.960 0.074 0.000 0.229 352 G C 0.374 175.277 174.900 0.006 0.000 1.320 352 G CA 0.393 45.499 45.100 0.010 0.000 0.891 352 G HN 2.167 nan 8.290 nan 0.000 0.573 353 S N 0.133 115.831 115.700 -0.002 0.000 2.600 353 S HA 0.627 5.142 4.470 0.074 0.000 0.265 353 S C 1.361 175.959 174.600 -0.003 0.000 1.325 353 S CA 0.738 58.937 58.200 -0.002 0.000 1.002 353 S CB 1.071 64.267 63.200 -0.007 0.000 0.921 353 S HN 2.287 nan 8.310 nan 0.000 0.554 354 G N 0.547 109.347 108.800 0.001 0.000 2.468 354 G HA2 0.351 4.355 3.960 0.074 0.000 0.264 354 G HA3 0.351 4.355 3.960 0.074 0.000 0.264 354 G C -0.011 174.892 174.900 0.005 0.000 1.460 354 G CA -0.344 44.757 45.100 0.003 0.000 1.060 354 G HN 0.983 nan 8.290 nan 0.000 0.543 355 S N -1.355 114.354 115.700 0.015 0.000 2.548 355 S HA 0.257 4.771 4.470 0.074 0.000 0.277 355 S C 0.724 175.357 174.600 0.055 0.000 1.315 355 S CA -0.587 57.634 58.200 0.035 0.000 1.050 355 S CB 0.313 63.539 63.200 0.044 0.000 0.918 355 S HN 0.351 nan 8.310 nan 0.000 0.497 356 L N 4.982 126.242 121.223 0.062 0.000 2.928 356 L HA 0.399 4.784 4.340 0.074 0.000 0.246 356 L C 0.021 176.942 176.870 0.085 0.000 1.239 356 L CA -0.382 54.486 54.840 0.047 0.000 1.035 356 L CB -0.202 41.863 42.059 0.010 0.000 1.360 356 L HN 0.642 nan 8.230 nan 0.000 0.529 357 F N 1.592 121.537 119.950 -0.008 0.000 2.504 357 F HA 0.368 4.939 4.527 0.073 0.000 0.369 357 F C -0.110 175.697 175.800 0.011 0.000 1.082 357 F CA -0.224 57.782 58.000 0.010 0.000 1.216 357 F CB 0.657 39.660 39.000 0.005 0.000 1.108 357 F HN -0.302 nan 8.300 nan 0.000 0.554 358 V N 6.900 126.401 119.914 -0.688 0.000 2.444 358 V HA 0.626 4.791 4.120 0.074 0.000 0.294 358 V C 0.144 175.654 176.094 -0.973 0.000 1.022 358 V CA -0.837 61.092 62.300 -0.619 0.000 0.850 358 V CB 1.023 32.659 31.823 -0.312 0.000 0.992 358 V HN 1.059 nan 8.190 nan 0.000 0.426 359 A N 4.507 126.865 122.820 -0.770 0.000 2.351 359 A HA 0.763 5.128 4.320 0.074 0.000 0.257 359 A C 0.502 177.910 177.584 -0.294 0.000 1.087 359 A CA 0.289 52.056 52.037 -0.449 0.000 0.798 359 A CB 0.349 19.316 19.000 -0.055 0.000 1.033 359 A HN 1.032 nan 8.150 nan 0.000 0.488 360 N N -1.025 117.584 118.700 -0.151 0.000 1.780 360 N HA -0.115 4.669 4.740 0.074 0.000 0.247 360 N C -1.188 174.298 175.510 -0.040 0.000 0.923 360 N CA 0.144 53.115 53.050 -0.131 0.000 1.331 360 N CB -0.679 37.678 38.487 -0.216 0.000 1.869 360 N HN 1.054 nan 8.380 nan 0.000 0.346 361 H N -0.708 118.351 119.070 -0.017 0.000 4.681 361 H HA 0.048 4.650 4.556 0.076 0.000 0.273 361 H C -0.005 175.357 175.328 0.057 0.000 0.577 361 H CA 1.239 57.287 56.048 0.000 0.000 0.730 361 H CB -1.220 28.537 29.762 -0.009 0.000 0.982 361 H HN 1.683 nan 8.280 nan 0.000 0.312 362 A N 1.263 124.184 122.820 0.168 0.000 1.641 362 A HA 0.002 4.367 4.320 0.074 0.000 0.211 362 A C -0.369 177.393 177.584 0.296 0.000 1.300 362 A CA 1.488 53.612 52.037 0.145 0.000 0.653 362 A CB -1.815 17.292 19.000 0.178 0.000 1.164 362 A HN 1.522 nan 8.150 nan 0.000 0.206 363 Y N 0.000 120.298 120.300 -0.003 0.000 2.660 363 Y HA 0.000 4.594 4.550 0.074 0.000 0.201 363 Y CA 0.000 58.094 58.100 -0.010 0.000 1.940 363 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758