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 3qfe_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVPRVPQPGI WCPAVTFFDS KTDTLDLASQ ERYYAYLARS GLTGLVILGT DATA SEQUENCE NAEAFLLTRE ERAQLIATAR KAVGPDFPIM AGVGAHSTRQ VLEHINDASV DATA SEQUENCE AGANYVLVLP PAYXXXATTP PVIKSFFDDV SCQSPLPVVI YNFPXXXXGI DATA SEQUENCE DLDSDMITTI ARKNPNVVGV KLTCASVGKI TRLAATLPPA AFSVFGGQSD DATA SEQUENCE FLIGGLSVGS AGCIAAFANV FPKTVSKIYE LYKAGKVDQA MELHRKAALA DATA SEQUENCE ESPCXXGIAT TKYAAAIFSA KAAGIEDAEE KLRPRKPYDP PSEAAKQEVR DATA SEQUENCE KVMAEVAAIE AGLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 V N 3.993 123.895 119.914 -0.020 0.000 2.488 2 V HA 0.603 4.721 4.120 -0.002 0.000 0.277 2 V C -1.585 174.530 176.094 0.036 0.000 1.046 2 V CA -1.012 61.283 62.300 -0.007 0.000 0.986 2 V CB 0.994 32.773 31.823 -0.073 0.000 0.989 2 V HN 0.978 nan 8.190 nan 0.000 0.475 3 P HA 0.207 nan 4.420 nan 0.000 0.272 3 P C 0.686 178.116 177.300 0.216 0.000 1.230 3 P CA -0.506 62.671 63.100 0.128 0.000 0.788 3 P CB 1.082 32.856 31.700 0.124 0.000 0.949 4 R N 0.747 121.344 120.500 0.161 0.000 2.091 4 R HA -0.041 4.297 4.340 -0.002 0.000 0.238 4 R C 0.130 176.589 176.300 0.266 0.000 1.136 4 R CA 1.163 57.378 56.100 0.192 0.000 0.959 4 R CB -0.240 30.123 30.300 0.106 0.000 0.856 4 R HN 0.322 nan 8.270 nan 0.000 0.437 5 V N 3.088 123.089 119.914 0.146 0.000 2.370 5 V HA 0.260 4.379 4.120 -0.002 0.000 0.279 5 V C -2.212 173.863 176.094 -0.032 0.000 1.029 5 V CA -2.043 60.267 62.300 0.016 0.000 0.870 5 V CB 1.421 33.241 31.823 -0.004 0.000 0.984 5 V HN 0.208 nan 8.190 nan 0.000 0.451 6 P HA 0.237 nan 4.420 nan 0.000 0.264 6 P C -0.108 177.237 177.300 0.075 0.000 1.193 6 P CA 0.412 63.333 63.100 -0.299 0.000 0.763 6 P CB 0.287 31.599 31.700 -0.645 0.000 0.810 7 Q N 4.925 124.903 119.800 0.298 0.000 2.313 7 Q HA 0.279 4.617 4.340 -0.002 0.000 0.266 7 Q C -2.307 173.893 176.000 0.335 0.000 0.989 7 Q CA -1.879 54.062 55.803 0.230 0.000 0.890 7 Q CB -1.325 27.500 28.738 0.146 0.000 1.200 7 Q HN 0.396 nan 8.270 nan 0.000 0.396 8 P HA 0.345 nan 4.420 nan 0.000 0.264 8 P C 0.524 177.914 177.300 0.151 0.000 1.179 8 P CA 1.606 64.777 63.100 0.118 0.000 0.763 8 P CB 0.732 32.476 31.700 0.073 0.000 0.806 9 G N 1.766 110.585 108.800 0.031 0.000 2.339 9 G HA2 0.169 4.128 3.960 -0.002 0.000 0.275 9 G HA3 0.169 4.128 3.960 -0.002 0.000 0.275 9 G C -1.898 172.786 174.900 -0.359 0.000 1.323 9 G CA -0.745 44.005 45.100 -0.584 0.000 0.927 9 G HN 0.367 nan 8.290 nan 0.000 0.486 10 I N 0.343 120.645 120.570 -0.446 0.000 2.339 10 I HA 0.523 4.692 4.170 -0.002 0.000 0.290 10 I C -1.035 175.016 176.117 -0.110 0.000 0.994 10 I CA -0.572 60.642 61.300 -0.145 0.000 1.191 10 I CB 0.946 38.853 38.000 -0.156 0.000 1.343 10 I HN 0.502 nan 8.210 nan 0.000 0.458 11 W N 5.677 126.898 121.300 -0.132 0.000 2.666 11 W HA 0.501 5.159 4.660 -0.003 0.000 0.334 11 W C -0.193 176.279 176.519 -0.078 0.000 1.051 11 W CA -0.531 56.732 57.345 -0.136 0.000 1.224 11 W CB 1.566 30.862 29.460 -0.273 0.000 1.405 11 W HN 0.422 nan 8.180 nan 0.000 0.513 12 C N 6.239 125.632 119.300 0.156 0.000 2.322 12 C HA 0.598 5.056 4.460 -0.002 0.000 0.324 12 C C -2.227 172.846 174.990 0.138 0.000 1.284 12 C CA -2.466 56.626 59.018 0.124 0.000 1.606 12 C CB 0.372 28.161 27.740 0.082 0.000 2.251 12 C HN 0.370 nan 8.230 nan 0.000 0.502 13 P HA 0.283 nan 4.420 nan 0.000 0.274 13 P C -0.272 177.138 177.300 0.182 0.000 1.504 13 P CA 0.368 63.545 63.100 0.129 0.000 1.011 13 P CB 0.518 32.277 31.700 0.099 0.000 1.366 14 A N 4.546 127.508 122.820 0.236 0.000 2.462 14 A HA 0.365 4.683 4.320 -0.002 0.000 0.243 14 A C 0.876 178.646 177.584 0.310 0.000 1.076 14 A CA -0.367 51.894 52.037 0.375 0.000 0.773 14 A CB 0.019 19.382 19.000 0.605 0.000 1.010 14 A HN 0.489 nan 8.150 nan 0.000 0.493 15 V N 0.745 120.809 119.914 0.250 0.000 3.319 15 V HA 0.635 4.753 4.120 -0.002 0.000 0.303 15 V C 0.391 176.438 176.094 -0.079 0.000 1.094 15 V CA -0.270 62.041 62.300 0.018 0.000 1.106 15 V CB 0.697 32.425 31.823 -0.158 0.000 1.099 15 V HN 0.798 nan 8.190 nan 0.000 0.476 16 T N 2.044 116.457 114.554 -0.235 0.000 2.807 16 T HA 0.621 4.970 4.350 -0.002 0.000 0.279 16 T C -0.746 173.532 174.700 -0.704 0.000 0.993 16 T CA 0.076 61.951 62.100 -0.375 0.000 0.970 16 T CB 0.930 69.576 68.868 -0.370 0.000 0.950 16 T HN 0.471 nan 8.240 nan 0.000 0.441 17 F N 2.635 122.218 119.950 -0.612 0.000 2.404 17 F HA 0.590 5.115 4.527 -0.002 0.000 0.345 17 F C -0.237 175.192 175.800 -0.619 0.000 1.110 17 F CA -0.651 57.047 58.000 -0.504 0.000 1.130 17 F CB 0.708 39.497 39.000 -0.351 0.000 1.129 17 F HN 0.433 nan 8.300 nan 0.000 0.500 18 F N 0.975 120.978 119.950 0.088 0.000 2.529 18 F HA 0.215 4.741 4.527 -0.002 0.000 0.320 18 F C -0.185 175.650 175.800 0.059 0.000 1.118 18 F CA -1.490 56.548 58.000 0.063 0.000 0.915 18 F CB 1.376 40.397 39.000 0.034 0.000 1.161 18 F HN 0.306 nan 8.300 nan 0.000 0.445 19 D N 1.087 121.627 120.400 0.234 0.000 2.346 19 D HA 0.109 4.747 4.640 -0.002 0.000 0.260 19 D C 1.124 177.503 176.300 0.131 0.000 1.252 19 D CA 0.279 54.365 54.000 0.142 0.000 0.895 19 D CB 1.003 41.859 40.800 0.094 0.000 1.097 19 D HN 0.504 nan 8.370 nan 0.000 0.489 20 S N 2.675 118.437 115.700 0.103 0.000 2.406 20 S HA -0.181 4.288 4.470 -0.002 0.000 0.228 20 S C 2.201 176.822 174.600 0.035 0.000 1.020 20 S CA 0.988 59.227 58.200 0.066 0.000 0.965 20 S CB -0.478 62.755 63.200 0.056 0.000 0.798 20 S HN 0.499 nan 8.310 nan 0.000 0.488 21 K N 1.471 121.891 120.400 0.034 0.000 2.147 21 K HA -0.036 4.283 4.320 -0.002 0.000 0.205 21 K C 2.240 178.850 176.600 0.017 0.000 1.049 21 K CA 1.890 58.189 56.287 0.020 0.000 0.936 21 K CB -1.644 30.867 32.500 0.019 0.000 0.722 21 K HN 0.851 nan 8.250 nan 0.000 0.446 22 T N -3.772 110.799 114.554 0.028 0.000 3.003 22 T HA 0.194 4.543 4.350 -0.002 0.000 0.261 22 T C 0.276 174.992 174.700 0.026 0.000 1.003 22 T CA 0.669 62.784 62.100 0.025 0.000 0.917 22 T CB 0.119 69.007 68.868 0.033 0.000 1.084 22 T HN 0.409 nan 8.240 nan 0.000 0.522 23 D N 2.242 122.662 120.400 0.032 0.000 2.705 23 D HA -0.136 4.503 4.640 -0.002 0.000 0.240 23 D C -0.092 176.248 176.300 0.067 0.000 1.137 23 D CA 1.315 55.322 54.000 0.011 0.000 0.677 23 D CB -1.363 39.405 40.800 -0.053 0.000 1.049 23 D HN 0.826 nan 8.370 nan 0.000 0.427 24 T N -2.475 112.167 114.554 0.146 0.000 2.901 24 T HA 0.675 5.024 4.350 -0.002 0.000 0.293 24 T C 0.756 175.616 174.700 0.266 0.000 1.084 24 T CA -1.209 60.996 62.100 0.173 0.000 1.008 24 T CB 1.174 70.103 68.868 0.102 0.000 1.170 24 T HN 0.145 nan 8.240 nan 0.000 0.509 25 L N 1.559 122.916 121.223 0.222 0.000 2.485 25 L HA 0.232 4.571 4.340 -0.002 0.000 0.275 25 L C 0.366 177.276 176.870 0.067 0.000 1.207 25 L CA -0.142 54.774 54.840 0.127 0.000 0.855 25 L CB 0.153 42.256 42.059 0.073 0.000 1.114 25 L HN 0.761 nan 8.230 nan 0.000 0.485 26 D N 3.131 123.543 120.400 0.019 0.000 2.499 26 D HA 0.204 4.843 4.640 -0.002 0.000 0.225 26 D C 0.844 177.087 176.300 -0.094 0.000 1.124 26 D CA -0.185 53.805 54.000 -0.018 0.000 0.938 26 D CB 0.738 41.537 40.800 -0.003 0.000 1.014 26 D HN 0.387 nan 8.370 nan 0.000 0.517 27 L N 2.157 123.340 121.223 -0.066 0.000 2.093 27 L HA -0.065 4.273 4.340 -0.002 0.000 0.208 27 L C 2.453 179.251 176.870 -0.121 0.000 1.085 27 L CA 1.029 55.822 54.840 -0.078 0.000 0.755 27 L CB -0.314 41.731 42.059 -0.022 0.000 0.904 27 L HN 0.363 nan 8.230 nan 0.000 0.435 28 A N -0.154 122.598 122.820 -0.114 0.000 1.877 28 A HA -0.204 4.115 4.320 -0.002 0.000 0.216 28 A C 2.527 179.980 177.584 -0.218 0.000 1.186 28 A CA 2.233 54.193 52.037 -0.127 0.000 0.620 28 A CB -0.666 18.277 19.000 -0.095 0.000 0.822 28 A HN 0.380 nan 8.150 nan 0.000 0.443 29 S N -0.748 114.760 115.700 -0.320 0.000 2.368 29 S HA -0.190 4.278 4.470 -0.002 0.000 0.225 29 S C 2.109 176.250 174.600 -0.764 0.000 1.030 29 S CA 1.551 59.403 58.200 -0.580 0.000 0.999 29 S CB -0.346 62.394 63.200 -0.768 0.000 0.844 29 S HN 0.642 nan 8.310 nan 0.000 0.459 30 Q N 1.535 120.950 119.800 -0.643 0.000 2.096 30 Q HA -0.145 4.193 4.340 -0.002 0.000 0.204 30 Q C 2.025 177.756 176.000 -0.449 0.000 0.982 30 Q CA 1.814 57.278 55.803 -0.565 0.000 0.850 30 Q CB -0.318 28.193 28.738 -0.379 0.000 0.901 30 Q HN 0.651 nan 8.270 nan 0.000 0.422 31 E N -0.767 119.294 120.200 -0.231 0.000 2.077 31 E HA -0.239 4.110 4.350 -0.002 0.000 0.193 31 E C 2.012 178.580 176.600 -0.053 0.000 0.989 31 E CA 0.904 57.266 56.400 -0.062 0.000 0.800 31 E CB 0.015 29.697 29.700 -0.030 0.000 0.746 31 E HN 0.147 nan 8.360 nan 0.000 0.452 32 R N -0.532 119.898 120.500 -0.116 0.000 2.091 32 R HA -0.186 4.153 4.340 -0.002 0.000 0.238 32 R C 2.152 178.449 176.300 -0.005 0.000 1.136 32 R CA 1.736 57.791 56.100 -0.074 0.000 0.959 32 R CB -0.654 29.570 30.300 -0.126 0.000 0.856 32 R HN 0.329 nan 8.270 nan 0.000 0.437 33 Y N -0.759 119.421 120.300 -0.200 0.000 2.184 33 Y HA -0.222 4.326 4.550 -0.002 0.000 0.290 33 Y C 1.586 177.543 175.900 0.096 0.000 1.129 33 Y CA 1.405 59.463 58.100 -0.070 0.000 1.144 33 Y CB -0.385 38.014 38.460 -0.101 0.000 0.995 33 Y HN 0.034 nan 8.280 nan 0.000 0.513 34 Y N 0.043 120.349 120.300 0.009 0.000 2.165 34 Y HA -0.228 4.321 4.550 -0.002 0.000 0.286 34 Y C 2.721 178.509 175.900 -0.187 0.000 1.155 34 Y CA 0.926 58.967 58.100 -0.099 0.000 1.164 34 Y CB -1.491 36.958 38.460 -0.019 0.000 0.978 34 Y HN 0.258 nan 8.280 nan 0.000 0.513 35 A N -0.910 121.931 122.820 0.036 0.000 1.902 35 A HA -0.251 4.067 4.320 -0.002 0.000 0.217 35 A C 2.164 179.681 177.584 -0.113 0.000 1.181 35 A CA 1.567 53.560 52.037 -0.074 0.000 0.623 35 A CB -1.425 17.553 19.000 -0.035 0.000 0.818 35 A HN 0.519 nan 8.150 nan 0.000 0.443 36 Y N 0.670 120.872 120.300 -0.163 0.000 2.128 36 Y HA -0.207 4.342 4.550 -0.002 0.000 0.284 36 Y C 2.005 177.773 175.900 -0.219 0.000 1.154 36 Y CA 1.988 59.987 58.100 -0.168 0.000 1.149 36 Y CB -0.284 38.092 38.460 -0.140 0.000 0.976 36 Y HN 0.227 nan 8.280 nan 0.000 0.505 37 L N -0.520 120.569 121.223 -0.224 0.000 2.046 37 L HA -0.222 4.117 4.340 -0.002 0.000 0.208 37 L C 2.711 179.379 176.870 -0.337 0.000 1.077 37 L CA 1.208 55.879 54.840 -0.283 0.000 0.747 37 L CB -1.013 40.892 42.059 -0.256 0.000 0.896 37 L HN 0.324 nan 8.230 nan 0.000 0.432 38 A N -0.615 121.937 122.820 -0.447 0.000 2.067 38 A HA -0.098 4.221 4.320 -0.002 0.000 0.219 38 A C 2.084 179.329 177.584 -0.565 0.000 1.158 38 A CA 0.948 52.502 52.037 -0.804 0.000 0.661 38 A CB -0.257 17.921 19.000 -1.370 0.000 0.801 38 A HN 0.249 nan 8.150 nan 0.000 0.452 39 R N 0.101 120.345 120.500 -0.426 0.000 2.356 39 R HA 0.176 4.514 4.340 -0.002 0.000 0.234 39 R C 0.159 176.268 176.300 -0.319 0.000 0.929 39 R CA 0.349 56.253 56.100 -0.326 0.000 1.084 39 R CB -0.055 30.070 30.300 -0.292 0.000 1.105 39 R HN 0.385 nan 8.270 nan 0.000 0.515 40 S N -0.364 115.140 115.700 -0.327 0.000 2.588 40 S HA 0.253 4.722 4.470 -0.002 0.000 0.245 40 S C 0.974 175.494 174.600 -0.134 0.000 1.021 40 S CA 0.313 58.351 58.200 -0.270 0.000 1.006 40 S CB 1.128 64.126 63.200 -0.336 0.000 0.830 40 S HN 0.556 nan 8.310 nan 0.000 0.468 41 G N 1.430 110.175 108.800 -0.091 0.000 2.157 41 G HA2 -0.209 3.749 3.960 -0.002 0.000 0.239 41 G HA3 -0.209 3.749 3.960 -0.002 0.000 0.239 41 G C -0.006 174.873 174.900 -0.035 0.000 0.982 41 G CA -0.391 44.685 45.100 -0.039 0.000 0.650 41 G HN 0.465 nan 8.290 nan 0.000 0.527 42 L N 0.502 121.712 121.223 -0.022 0.000 2.436 42 L HA 0.383 4.722 4.340 -0.002 0.000 0.265 42 L C 2.033 178.815 176.870 -0.147 0.000 1.168 42 L CA 0.197 55.003 54.840 -0.057 0.000 0.815 42 L CB 0.677 42.737 42.059 0.001 0.000 1.109 42 L HN 0.129 nan 8.230 nan 0.000 0.462 43 T N 0.293 114.567 114.554 -0.467 0.000 2.851 43 T HA 0.116 4.464 4.350 -0.002 0.000 0.262 43 T C 0.562 174.396 174.700 -1.443 0.000 1.043 43 T CA 0.951 62.574 62.100 -0.795 0.000 1.140 43 T CB 0.152 68.568 68.868 -0.753 0.000 0.872 43 T HN 0.837 nan 8.240 nan 0.000 0.446 44 G N -0.342 107.496 108.800 -1.603 0.000 2.608 44 G HA2 0.599 4.558 3.960 -0.002 0.000 0.291 44 G HA3 0.599 4.558 3.960 -0.002 0.000 0.291 44 G C -2.092 172.546 174.900 -0.437 0.000 1.425 44 G CA -0.930 43.216 45.100 -1.589 0.000 0.787 44 G HN 0.217 nan 8.290 nan 0.000 0.484 45 L N 0.371 121.623 121.223 0.048 0.000 2.329 45 L HA 0.585 4.924 4.340 -0.002 0.000 0.279 45 L C -0.281 176.752 176.870 0.271 0.000 1.014 45 L CA -1.177 53.769 54.840 0.177 0.000 0.814 45 L CB 2.116 44.213 42.059 0.063 0.000 1.257 45 L HN 0.220 nan 8.230 nan 0.000 0.424 46 V N 4.683 124.720 119.914 0.205 0.000 2.348 46 V HA 0.319 4.438 4.120 -0.002 0.000 0.270 46 V C 0.176 176.311 176.094 0.069 0.000 1.037 46 V CA -0.394 61.966 62.300 0.101 0.000 0.872 46 V CB 1.260 33.080 31.823 -0.005 0.000 1.002 46 V HN 0.382 nan 8.190 nan 0.000 0.464 47 I N 6.126 126.720 120.570 0.041 0.000 2.359 47 I HA 0.422 4.591 4.170 -0.002 0.000 0.294 47 I C 0.609 176.775 176.117 0.082 0.000 0.987 47 I CA -0.595 60.730 61.300 0.041 0.000 1.225 47 I CB 1.211 39.184 38.000 -0.044 0.000 1.366 47 I HN 0.627 nan 8.210 nan 0.000 0.466 48 L N 4.213 125.511 121.223 0.125 0.000 4.192 48 L HA -0.184 4.155 4.340 -0.002 0.000 0.403 48 L C 0.972 177.952 176.870 0.183 0.000 1.163 48 L CA 0.388 55.312 54.840 0.139 0.000 0.937 48 L CB -1.986 40.127 42.059 0.090 0.000 2.134 48 L HN 0.848 nan 8.230 nan 0.000 0.754 49 G N -0.464 108.441 108.800 0.175 0.000 2.583 49 G HA2 0.292 4.251 3.960 -0.002 0.000 0.275 49 G HA3 0.292 4.251 3.960 -0.002 0.000 0.275 49 G C 0.958 176.033 174.900 0.293 0.000 1.342 49 G CA 0.486 45.726 45.100 0.233 0.000 1.030 49 G HN 0.147 nan 8.290 nan 0.000 0.520 50 T N 0.361 115.131 114.554 0.360 0.000 2.867 50 T HA -0.111 4.238 4.350 -0.002 0.000 0.268 50 T C 2.237 177.058 174.700 0.201 0.000 1.057 50 T CA 1.067 63.331 62.100 0.274 0.000 1.136 50 T CB -0.201 68.870 68.868 0.339 0.000 0.874 50 T HN 0.434 nan 8.240 nan 0.000 0.466 51 N N 1.469 120.289 118.700 0.202 0.000 2.364 51 N HA -0.025 4.713 4.740 -0.002 0.000 0.183 51 N C 1.662 177.254 175.510 0.138 0.000 1.022 51 N CA 0.871 54.015 53.050 0.156 0.000 0.883 51 N CB -0.097 38.482 38.487 0.154 0.000 0.965 51 N HN 0.385 nan 8.380 nan 0.000 0.438 52 A N 0.622 123.538 122.820 0.161 0.000 2.275 52 A HA 0.064 4.383 4.320 -0.002 0.000 0.212 52 A C 0.392 178.078 177.584 0.171 0.000 1.201 52 A CA -0.053 52.073 52.037 0.148 0.000 0.843 52 A CB -0.093 19.010 19.000 0.171 0.000 0.873 52 A HN 0.274 nan 8.150 nan 0.000 0.492 53 E N -1.885 118.425 120.200 0.184 0.000 2.476 53 E HA -0.299 4.049 4.350 -0.002 0.000 0.251 53 E C 1.067 177.818 176.600 0.251 0.000 1.130 53 E CA 0.169 56.696 56.400 0.213 0.000 0.736 53 E CB -1.854 28.008 29.700 0.270 0.000 1.298 53 E HN 0.767 nan 8.360 nan 0.000 0.400 54 A N -0.193 122.779 122.820 0.253 0.000 1.940 54 A HA -0.152 4.166 4.320 -0.002 0.000 0.219 54 A C 1.596 179.312 177.584 0.221 0.000 1.176 54 A CA 1.521 53.691 52.037 0.222 0.000 0.631 54 A CB -0.440 18.694 19.000 0.224 0.000 0.814 54 A HN 0.412 nan 8.150 nan 0.000 0.446 55 F N -0.398 119.597 119.950 0.075 0.000 2.699 55 F HA 0.087 4.613 4.527 -0.003 0.000 0.298 55 F C 1.403 177.261 175.800 0.096 0.000 1.154 55 F CA 0.423 58.469 58.000 0.077 0.000 1.457 55 F CB 0.113 39.143 39.000 0.050 0.000 1.106 55 F HN 0.115 nan 8.300 nan 0.000 0.585 56 L N -0.128 121.242 121.223 0.246 0.000 2.607 56 L HA 0.183 4.521 4.340 -0.002 0.000 0.228 56 L C 0.136 177.093 176.870 0.144 0.000 1.123 56 L CA 0.043 54.995 54.840 0.188 0.000 0.890 56 L CB -0.177 41.993 42.059 0.186 0.000 1.103 56 L HN -0.006 nan 8.230 nan 0.000 0.468 57 L N 0.102 121.407 121.223 0.136 0.000 2.343 57 L HA 0.359 4.697 4.340 -0.002 0.000 0.275 57 L C 0.808 177.717 176.870 0.065 0.000 1.056 57 L CA -0.498 54.414 54.840 0.120 0.000 0.804 57 L CB 1.727 43.856 42.059 0.116 0.000 1.203 57 L HN 0.088 nan 8.230 nan 0.000 0.440 58 T N -1.905 112.691 114.554 0.070 0.000 2.828 58 T HA 0.148 4.497 4.350 -0.002 0.000 0.290 58 T C 1.114 175.842 174.700 0.047 0.000 1.019 58 T CA -0.505 61.628 62.100 0.055 0.000 1.031 58 T CB 1.241 70.143 68.868 0.055 0.000 1.001 58 T HN 0.717 nan 8.240 nan 0.000 0.531 59 R N 0.513 121.051 120.500 0.064 0.000 2.096 59 R HA -0.206 4.133 4.340 -0.002 0.000 0.240 59 R C 2.208 178.542 176.300 0.057 0.000 1.139 59 R CA 2.241 58.390 56.100 0.081 0.000 0.952 59 R CB -0.504 29.868 30.300 0.120 0.000 0.854 59 R HN 0.949 nan 8.270 nan 0.000 0.436 60 E N 0.231 120.464 120.200 0.055 0.000 2.110 60 E HA -0.207 4.142 4.350 -0.002 0.000 0.193 60 E C 1.710 178.341 176.600 0.052 0.000 0.988 60 E CA 1.584 58.014 56.400 0.050 0.000 0.804 60 E CB 0.070 29.798 29.700 0.046 0.000 0.745 60 E HN 0.509 nan 8.360 nan 0.000 0.458 61 E N 0.052 120.288 120.200 0.060 0.000 2.077 61 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 61 E C 2.257 178.896 176.600 0.065 0.000 0.989 61 E CA 0.820 57.265 56.400 0.076 0.000 0.800 61 E CB -0.019 29.746 29.700 0.109 0.000 0.746 61 E HN 0.180 nan 8.360 nan 0.000 0.452 62 R N 0.468 120.989 120.500 0.035 0.000 2.096 62 R HA -0.189 4.149 4.340 -0.002 0.000 0.240 62 R C 2.377 178.691 176.300 0.024 0.000 1.139 62 R CA 1.506 57.608 56.100 0.003 0.000 0.952 62 R CB -0.387 29.853 30.300 -0.099 0.000 0.854 62 R HN 0.134 nan 8.270 nan 0.000 0.436 63 A N 0.730 123.568 122.820 0.030 0.000 1.930 63 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 63 A C 2.026 179.639 177.584 0.048 0.000 1.175 63 A CA 1.236 53.296 52.037 0.038 0.000 0.627 63 A CB -0.341 18.683 19.000 0.041 0.000 0.815 63 A HN 0.354 nan 8.150 nan 0.000 0.443 64 Q N -0.488 119.345 119.800 0.055 0.000 2.119 64 Q HA -0.041 4.298 4.340 -0.002 0.000 0.201 64 Q C 2.014 178.066 176.000 0.087 0.000 0.972 64 Q CA 1.272 57.113 55.803 0.062 0.000 0.847 64 Q CB -0.273 28.500 28.738 0.059 0.000 0.903 64 Q HN 0.673 nan 8.270 nan 0.000 0.433 65 L N 0.060 121.346 121.223 0.104 0.000 2.056 65 L HA -0.169 4.170 4.340 -0.002 0.000 0.207 65 L C 2.220 179.183 176.870 0.155 0.000 1.078 65 L CA 0.873 55.818 54.840 0.174 0.000 0.749 65 L CB -0.319 41.851 42.059 0.184 0.000 0.901 65 L HN 0.263 nan 8.230 nan 0.000 0.433 66 I N -0.028 120.589 120.570 0.078 0.000 2.179 66 I HA -0.288 3.880 4.170 -0.002 0.000 0.242 66 I C 2.819 178.954 176.117 0.029 0.000 1.088 66 I CA 1.266 62.584 61.300 0.030 0.000 1.357 66 I CB -0.514 37.499 38.000 0.022 0.000 1.051 66 I HN 0.187 nan 8.210 nan 0.000 0.409 67 A N 0.278 123.125 122.820 0.045 0.000 1.933 67 A HA -0.204 4.115 4.320 -0.002 0.000 0.218 67 A C 2.385 180.003 177.584 0.057 0.000 1.175 67 A CA 2.467 54.528 52.037 0.040 0.000 0.628 67 A CB -1.075 17.948 19.000 0.038 0.000 0.814 67 A HN 0.402 nan 8.150 nan 0.000 0.444 68 T N 0.138 114.752 114.554 0.100 0.000 2.777 68 T HA 0.034 4.382 4.350 -0.002 0.000 0.266 68 T C 2.259 177.077 174.700 0.198 0.000 1.040 68 T CA 1.436 63.625 62.100 0.149 0.000 1.141 68 T CB -0.458 68.518 68.868 0.180 0.000 0.868 68 T HN 0.605 nan 8.240 nan 0.000 0.444 69 A N 2.147 125.048 122.820 0.135 0.000 1.873 69 A HA -0.193 4.126 4.320 -0.002 0.000 0.218 69 A C 2.244 179.791 177.584 -0.062 0.000 1.193 69 A CA 2.252 54.196 52.037 -0.155 0.000 0.629 69 A CB -0.639 18.070 19.000 -0.485 0.000 0.826 69 A HN 0.344 nan 8.150 nan 0.000 0.447 70 R N 0.369 120.852 120.500 -0.027 0.000 2.091 70 R HA -0.157 4.181 4.340 -0.002 0.000 0.238 70 R C 2.128 178.428 176.300 -0.000 0.000 1.136 70 R CA 2.384 58.478 56.100 -0.011 0.000 0.959 70 R CB -0.563 29.734 30.300 -0.004 0.000 0.856 70 R HN 0.592 nan 8.270 nan 0.000 0.437 71 K N -0.683 119.726 120.400 0.016 0.000 2.097 71 K HA -0.062 4.257 4.320 -0.002 0.000 0.206 71 K C 1.809 178.413 176.600 0.008 0.000 1.049 71 K CA 1.399 57.695 56.287 0.014 0.000 0.933 71 K CB -0.233 32.282 32.500 0.024 0.000 0.717 71 K HN 0.261 nan 8.250 nan 0.000 0.442 72 A N 0.638 123.474 122.820 0.027 0.000 1.969 72 A HA -0.086 4.232 4.320 -0.002 0.000 0.218 72 A C 2.036 179.581 177.584 -0.064 0.000 1.169 72 A CA 1.686 53.731 52.037 0.014 0.000 0.635 72 A CB -0.333 18.734 19.000 0.112 0.000 0.810 72 A HN 0.320 nan 8.150 nan 0.000 0.445 73 V N -4.436 115.424 119.914 -0.090 0.000 3.621 73 V HA 0.559 4.678 4.120 -0.002 0.000 0.263 73 V C 1.036 177.087 176.094 -0.072 0.000 1.272 73 V CA 0.630 62.823 62.300 -0.178 0.000 1.080 73 V CB -0.938 30.725 31.823 -0.266 0.000 0.816 73 V HN 1.757 nan 8.190 nan 0.000 0.451 74 G N 1.446 110.231 108.800 -0.025 0.000 2.756 74 G HA2 -0.122 3.836 3.960 -0.002 0.000 0.678 74 G HA3 -0.122 3.836 3.960 -0.002 0.000 0.678 74 G C -1.427 173.487 174.900 0.023 0.000 1.349 74 G CA -0.074 45.025 45.100 -0.001 0.000 0.847 74 G HN 0.352 nan 8.290 nan 0.000 0.548 75 P HA 0.131 nan 4.420 nan 0.000 0.236 75 P C 0.437 177.746 177.300 0.015 0.000 1.177 75 P CA 1.337 64.444 63.100 0.011 0.000 0.773 75 P CB 0.232 31.933 31.700 0.001 0.000 0.878 76 D N -1.360 119.062 120.400 0.036 0.000 2.369 76 D HA 0.100 4.738 4.640 -0.002 0.000 0.211 76 D C -0.139 176.189 176.300 0.046 0.000 1.077 76 D CA -0.026 53.992 54.000 0.029 0.000 0.842 76 D CB -0.155 40.661 40.800 0.027 0.000 0.947 76 D HN 0.167 nan 8.370 nan 0.000 0.509 77 F N 1.946 121.849 119.950 -0.079 0.000 2.415 77 F HA 0.368 4.894 4.527 -0.001 0.000 0.348 77 F C -2.306 173.429 175.800 -0.107 0.000 1.119 77 F CA -2.621 55.312 58.000 -0.112 0.000 1.069 77 F CB 1.536 40.459 39.000 -0.128 0.000 1.124 77 F HN -0.308 nan 8.300 nan 0.000 0.472 78 P HA 0.240 nan 4.420 nan 0.000 0.271 78 P C -0.866 176.442 177.300 0.014 0.000 1.220 78 P CA 0.333 63.339 63.100 -0.157 0.000 0.768 78 P CB 0.657 32.270 31.700 -0.146 0.000 0.848 79 I N 3.263 123.906 120.570 0.122 0.000 2.466 79 I HA 0.414 4.583 4.170 -0.002 0.000 0.289 79 I C -0.075 176.181 176.117 0.231 0.000 1.026 79 I CA -0.674 60.726 61.300 0.168 0.000 1.078 79 I CB 1.759 39.788 38.000 0.049 0.000 1.249 79 I HN 0.210 nan 8.210 nan 0.000 0.429 80 M N 6.258 126.032 119.600 0.290 0.000 2.167 80 M HA 0.692 5.171 4.480 -0.002 0.000 0.333 80 M C -0.947 175.398 176.300 0.074 0.000 1.030 80 M CA -0.436 54.974 55.300 0.183 0.000 0.963 80 M CB 1.358 33.951 32.600 -0.011 0.000 1.589 80 M HN 0.679 nan 8.290 nan 0.000 0.431 81 A N 3.920 126.779 122.820 0.065 0.000 2.304 81 A HA 0.740 5.058 4.320 -0.002 0.000 0.323 81 A C 0.184 177.808 177.584 0.067 0.000 1.195 81 A CA -0.598 51.471 52.037 0.053 0.000 0.826 81 A CB 0.774 19.802 19.000 0.047 0.000 1.184 81 A HN 0.964 nan 8.150 nan 0.000 0.496 82 G N 0.215 109.065 108.800 0.084 0.000 2.406 82 G HA2 0.463 4.422 3.960 -0.002 0.000 0.251 82 G HA3 0.463 4.422 3.960 -0.002 0.000 0.251 82 G C 0.456 175.439 174.900 0.139 0.000 1.271 82 G CA 0.446 45.641 45.100 0.159 0.000 0.859 82 G HN 1.737 nan 8.290 nan 0.000 0.540 83 V N 0.151 120.185 119.914 0.200 0.000 3.372 83 V HA 0.462 4.580 4.120 -0.002 0.000 0.304 83 V C 1.006 177.283 176.094 0.304 0.000 1.530 83 V CA 0.231 62.653 62.300 0.203 0.000 1.080 83 V CB -0.182 31.768 31.823 0.212 0.000 0.929 83 V HN 0.845 nan 8.190 nan 0.000 0.455 84 G N 0.556 109.538 108.800 0.303 0.000 2.491 84 G HA2 0.639 4.598 3.960 -0.002 0.000 0.238 84 G HA3 0.639 4.598 3.960 -0.002 0.000 0.238 84 G C -0.113 174.901 174.900 0.191 0.000 1.277 84 G CA 0.753 46.032 45.100 0.299 0.000 0.851 84 G HN 1.424 nan 8.290 nan 0.000 0.573 85 A N 1.140 124.021 122.820 0.101 0.000 2.506 85 A HA 0.653 4.972 4.320 -0.002 0.000 0.305 85 A C 0.559 178.040 177.584 -0.173 0.000 1.166 85 A CA -0.464 51.527 52.037 -0.076 0.000 0.638 85 A CB 0.249 19.221 19.000 -0.048 0.000 1.336 85 A HN 0.664 nan 8.150 nan 0.000 0.493 86 H N 0.017 119.094 119.070 0.013 0.000 2.431 86 H HA 0.124 4.679 4.556 -0.002 0.000 0.295 86 H C 1.025 176.275 175.328 -0.131 0.000 1.038 86 H CA 1.517 57.539 56.048 -0.043 0.000 1.360 86 H CB 0.257 29.991 29.762 -0.047 0.000 1.433 86 H HN 0.684 nan 8.280 nan 0.000 0.536 87 S N -0.269 115.431 115.700 0.001 0.000 2.648 87 S HA 0.199 4.668 4.470 -0.002 0.000 0.305 87 S C 1.088 175.734 174.600 0.076 0.000 1.094 87 S CA -0.535 57.656 58.200 -0.015 0.000 0.983 87 S CB 2.142 65.307 63.200 -0.059 0.000 1.101 87 S HN 0.031 nan 8.310 nan 0.000 0.514 88 T N 1.317 115.956 114.554 0.142 0.000 2.759 88 T HA -0.142 4.207 4.350 -0.002 0.000 0.269 88 T C 1.854 176.562 174.700 0.013 0.000 1.042 88 T CA 1.924 64.109 62.100 0.141 0.000 1.140 88 T CB -0.439 68.483 68.868 0.090 0.000 0.864 88 T HN 0.720 nan 8.240 nan 0.000 0.455 89 R N 1.299 121.789 120.500 -0.016 0.000 2.073 89 R HA -0.082 4.257 4.340 -0.002 0.000 0.234 89 R C 2.406 178.647 176.300 -0.098 0.000 1.134 89 R CA 1.670 57.739 56.100 -0.051 0.000 0.952 89 R CB -0.412 29.859 30.300 -0.049 0.000 0.850 89 R HN 0.444 nan 8.270 nan 0.000 0.433 90 Q N -0.549 119.174 119.800 -0.129 0.000 2.084 90 Q HA -0.105 4.233 4.340 -0.002 0.000 0.202 90 Q C 2.131 177.891 176.000 -0.399 0.000 0.978 90 Q CA 1.808 57.440 55.803 -0.286 0.000 0.844 90 Q CB -0.017 28.572 28.738 -0.248 0.000 0.898 90 Q HN 0.198 nan 8.270 nan 0.000 0.426 91 V N 1.100 120.922 119.914 -0.153 0.000 2.332 91 V HA -0.269 3.849 4.120 -0.002 0.000 0.248 91 V C 2.160 178.233 176.094 -0.036 0.000 1.055 91 V CA 1.601 63.881 62.300 -0.033 0.000 1.038 91 V CB -0.516 31.377 31.823 0.117 0.000 0.651 91 V HN 0.359 nan 8.190 nan 0.000 0.450 92 L N -0.216 120.971 121.223 -0.060 0.000 2.093 92 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 92 L C 2.602 179.455 176.870 -0.029 0.000 1.085 92 L CA 1.912 56.727 54.840 -0.042 0.000 0.755 92 L CB -0.544 41.486 42.059 -0.049 0.000 0.904 92 L HN 0.456 nan 8.230 nan 0.000 0.435 93 E N -0.082 120.076 120.200 -0.070 0.000 2.051 93 E HA -0.256 4.093 4.350 -0.002 0.000 0.192 93 E C 2.042 178.669 176.600 0.045 0.000 0.991 93 E CA 1.547 57.921 56.400 -0.043 0.000 0.799 93 E CB -0.099 29.546 29.700 -0.091 0.000 0.748 93 E HN 0.581 nan 8.360 nan 0.000 0.449 94 H N 0.099 119.173 119.070 0.006 0.000 2.319 94 H HA -0.131 4.424 4.556 -0.002 0.000 0.299 94 H C 2.361 177.702 175.328 0.021 0.000 1.092 94 H CA 1.339 57.395 56.048 0.013 0.000 1.302 94 H CB -0.030 29.739 29.762 0.013 0.000 1.373 94 H HN 0.218 nan 8.280 nan 0.000 0.497 95 I N 0.715 121.375 120.570 0.150 0.000 2.127 95 I HA -0.302 3.867 4.170 -0.002 0.000 0.241 95 I C 2.458 178.611 176.117 0.061 0.000 1.075 95 I CA 1.506 62.860 61.300 0.090 0.000 1.334 95 I CB -0.279 37.755 38.000 0.057 0.000 1.040 95 I HN 0.298 nan 8.210 nan 0.000 0.405 96 N N 1.023 119.751 118.700 0.046 0.000 2.104 96 N HA -0.226 4.512 4.740 -0.002 0.000 0.190 96 N C 1.453 176.986 175.510 0.039 0.000 1.024 96 N CA 1.772 54.841 53.050 0.032 0.000 0.853 96 N CB -0.094 38.405 38.487 0.020 0.000 1.008 96 N HN 0.200 nan 8.380 nan 0.000 0.424 97 D N -0.126 120.309 120.400 0.058 0.000 2.123 97 D HA -0.103 4.536 4.640 -0.002 0.000 0.196 97 D C 1.824 178.152 176.300 0.046 0.000 0.992 97 D CA 1.415 55.449 54.000 0.057 0.000 0.833 97 D CB -0.662 40.187 40.800 0.083 0.000 0.954 97 D HN 0.444 nan 8.370 nan 0.000 0.455 98 A N 0.356 123.207 122.820 0.052 0.000 1.902 98 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 98 A C 2.329 179.926 177.584 0.021 0.000 1.181 98 A CA 2.126 54.185 52.037 0.037 0.000 0.623 98 A CB -0.773 18.255 19.000 0.048 0.000 0.818 98 A HN 0.230 nan 8.150 nan 0.000 0.443 99 S N -0.568 115.144 115.700 0.021 0.000 2.348 99 S HA -0.142 4.327 4.470 -0.002 0.000 0.221 99 S C 1.920 176.522 174.600 0.004 0.000 1.033 99 S CA 1.743 59.947 58.200 0.007 0.000 1.010 99 S CB -0.546 62.660 63.200 0.009 0.000 0.891 99 S HN 0.315 nan 8.310 nan 0.000 0.442 100 V N 2.013 121.934 119.914 0.011 0.000 2.392 100 V HA -0.129 3.990 4.120 -0.002 0.000 0.249 100 V C 2.675 178.775 176.094 0.010 0.000 1.059 100 V CA 1.789 64.095 62.300 0.010 0.000 1.051 100 V CB -1.202 30.630 31.823 0.015 0.000 0.658 100 V HN 0.620 nan 8.190 nan 0.000 0.455 101 A N -0.932 121.896 122.820 0.013 0.000 2.208 101 A HA 0.388 4.707 4.320 -0.002 0.000 0.209 101 A C 1.895 179.483 177.584 0.005 0.000 1.161 101 A CA 1.158 53.204 52.037 0.014 0.000 0.782 101 A CB -0.229 18.785 19.000 0.022 0.000 0.816 101 A HN 1.196 nan 8.150 nan 0.000 0.477 102 G N -2.387 106.410 108.800 -0.004 0.000 2.154 102 G HA2 0.198 4.157 3.960 -0.002 0.000 0.186 102 G HA3 0.198 4.157 3.960 -0.002 0.000 0.186 102 G C 0.378 175.260 174.900 -0.031 0.000 1.000 102 G CA 0.080 45.171 45.100 -0.016 0.000 0.664 102 G HN 1.420 nan 8.290 nan 0.000 0.513 103 A N -0.192 122.611 122.820 -0.027 0.000 2.448 103 A HA 0.626 4.944 4.320 -0.002 0.000 0.239 103 A C 1.059 178.576 177.584 -0.111 0.000 1.080 103 A CA 1.112 53.124 52.037 -0.042 0.000 0.779 103 A CB 0.184 19.180 19.000 -0.007 0.000 1.026 103 A HN 0.483 nan 8.150 nan 0.000 0.499 104 N N -1.362 117.206 118.700 -0.220 0.000 2.432 104 N HA 0.204 4.943 4.740 -0.002 0.000 0.174 104 N C -0.943 174.194 175.510 -0.621 0.000 1.037 104 N CA 0.713 53.449 53.050 -0.522 0.000 0.892 104 N CB 0.198 38.154 38.487 -0.885 0.000 1.049 104 N HN 0.687 nan 8.380 nan 0.000 0.442 105 Y N -0.462 119.846 120.300 0.013 0.000 2.588 105 Y HA 0.541 5.089 4.550 -0.002 0.000 0.343 105 Y C -0.491 175.401 175.900 -0.012 0.000 1.065 105 Y CA -1.833 56.260 58.100 -0.012 0.000 1.038 105 Y CB 1.150 39.576 38.460 -0.057 0.000 1.297 105 Y HN -0.311 nan 8.280 nan 0.000 0.467 106 V N 0.610 120.620 119.914 0.160 0.000 2.628 106 V HA 0.755 4.874 4.120 -0.002 0.000 0.306 106 V C -1.318 174.832 176.094 0.093 0.000 1.045 106 V CA -0.972 61.394 62.300 0.111 0.000 0.905 106 V CB 1.789 33.676 31.823 0.106 0.000 0.997 106 V HN 0.650 nan 8.190 nan 0.000 0.436 107 L N 5.363 126.636 121.223 0.084 0.000 2.280 107 L HA 0.737 5.076 4.340 -0.002 0.000 0.287 107 L C -0.539 176.489 176.870 0.263 0.000 1.023 107 L CA -0.020 54.866 54.840 0.076 0.000 0.819 107 L CB 1.423 43.424 42.059 -0.096 0.000 1.212 107 L HN 0.659 nan 8.230 nan 0.000 0.420 108 V N 6.608 126.733 119.914 0.351 0.000 2.350 108 V HA 0.363 4.482 4.120 -0.002 0.000 0.285 108 V C 0.318 176.745 176.094 0.555 0.000 1.014 108 V CA -0.707 61.857 62.300 0.440 0.000 0.831 108 V CB 1.292 33.371 31.823 0.427 0.000 1.000 108 V HN 0.622 nan 8.190 nan 0.000 0.433 109 L N 7.897 129.370 121.223 0.418 0.000 2.483 109 L HA 0.261 4.599 4.340 -0.002 0.000 0.276 109 L C -1.712 175.291 176.870 0.220 0.000 1.213 109 L CA -1.154 53.834 54.840 0.247 0.000 0.843 109 L CB 0.547 42.622 42.059 0.026 0.000 1.107 109 L HN 0.419 nan 8.230 nan 0.000 0.487 110 P HA 0.141 nan 4.420 nan 0.000 0.272 110 P C -2.628 174.436 177.300 -0.393 0.000 1.240 110 P CA -1.503 61.567 63.100 -0.050 0.000 0.791 110 P CB -0.337 31.488 31.700 0.209 0.000 0.978 111 P HA 0.263 nan 4.420 nan 0.000 0.276 111 P C -1.058 176.084 177.300 -0.264 0.000 1.243 111 P CA 0.017 62.724 63.100 -0.655 0.000 0.768 111 P CB 0.418 31.587 31.700 -0.885 0.000 0.856 112 A N 3.671 126.406 122.820 -0.141 0.000 2.374 112 A HA 0.688 5.007 4.320 -0.002 0.000 0.305 112 A C -1.682 176.035 177.584 0.221 0.000 1.053 112 A CA -0.497 51.539 52.037 -0.003 0.000 0.726 112 A CB 1.372 20.340 19.000 -0.053 0.000 1.229 112 A HN 0.533 nan 8.150 nan 0.000 0.431 118 T N 0.702 115.261 114.554 0.009 0.000 2.881 118 T HA 0.801 5.149 4.350 -0.002 0.000 0.278 118 T C 0.795 175.507 174.700 0.021 0.000 0.982 118 T CA 0.231 62.340 62.100 0.014 0.000 0.989 118 T CB 0.364 69.226 68.868 -0.009 0.000 1.058 118 T HN 1.845 nan 8.240 nan 0.000 0.529 119 T N -0.587 113.982 114.554 0.026 0.000 2.849 119 T HA 0.484 4.832 4.350 -0.002 0.000 0.284 119 T C -1.925 172.803 174.700 0.047 0.000 1.004 119 T CA -1.308 60.812 62.100 0.033 0.000 1.021 119 T CB 0.922 69.809 68.868 0.032 0.000 1.013 119 T HN 0.276 nan 8.240 nan 0.000 0.527 120 P HA 0.090 nan 4.420 nan 0.000 0.220 120 P C -1.374 175.973 177.300 0.079 0.000 1.152 120 P CA 0.664 63.805 63.100 0.067 0.000 0.812 120 P CB -0.944 30.788 31.700 0.054 0.000 0.792 121 P HA -0.035 nan 4.420 nan 0.000 0.222 121 P C 1.635 178.986 177.300 0.085 0.000 1.153 121 P CA 0.834 63.977 63.100 0.070 0.000 0.798 121 P CB -0.294 31.437 31.700 0.052 0.000 0.796 122 V N 0.507 120.466 119.914 0.075 0.000 2.307 122 V HA -0.220 3.899 4.120 -0.002 0.000 0.245 122 V C 2.618 178.779 176.094 0.111 0.000 1.045 122 V CA 1.540 63.885 62.300 0.075 0.000 1.024 122 V CB -0.987 30.860 31.823 0.040 0.000 0.651 122 V HN -0.014 nan 8.190 nan 0.000 0.449 123 I N 0.476 121.116 120.570 0.117 0.000 2.127 123 I HA -0.299 3.870 4.170 -0.002 0.000 0.241 123 I C 2.921 179.250 176.117 0.352 0.000 1.075 123 I CA 2.310 63.735 61.300 0.209 0.000 1.334 123 I CB -0.739 37.394 38.000 0.221 0.000 1.040 123 I HN 0.371 nan 8.210 nan 0.000 0.405 124 K N 0.771 121.325 120.400 0.256 0.000 2.032 124 K HA -0.223 4.095 4.320 -0.002 0.000 0.209 124 K C 2.248 178.983 176.600 0.226 0.000 1.048 124 K CA 2.089 58.522 56.287 0.243 0.000 0.927 124 K CB -1.586 31.001 32.500 0.144 0.000 0.712 124 K HN 0.587 nan 8.250 nan 0.000 0.441 125 S N -0.376 115.426 115.700 0.171 0.000 2.399 125 S HA -0.109 4.360 4.470 -0.002 0.000 0.231 125 S C 1.984 176.665 174.600 0.136 0.000 1.022 125 S CA 1.353 59.631 58.200 0.130 0.000 0.983 125 S CB -0.582 62.675 63.200 0.095 0.000 0.803 125 S HN 0.573 nan 8.310 nan 0.000 0.480 126 F N 1.917 121.867 119.950 -0.001 0.000 2.046 126 F HA -0.012 4.514 4.527 -0.002 0.000 0.297 126 F C 1.779 177.512 175.800 -0.112 0.000 1.123 126 F CA 1.442 59.379 58.000 -0.105 0.000 1.199 126 F CB -0.686 38.180 39.000 -0.223 0.000 0.972 126 F HN 0.181 nan 8.300 nan 0.000 0.474 127 F N 1.162 121.151 119.950 0.065 0.000 2.134 127 F HA -0.183 4.343 4.527 -0.001 0.000 0.299 127 F C 2.329 178.081 175.800 -0.080 0.000 1.097 127 F CA 1.743 59.709 58.000 -0.057 0.000 1.264 127 F CB -1.057 38.012 39.000 0.115 0.000 1.001 127 F HN 0.004 nan 8.300 nan 0.000 0.479 128 D N 0.058 120.550 120.400 0.153 0.000 2.106 128 D HA -0.216 4.423 4.640 -0.002 0.000 0.191 128 D C 1.981 178.280 176.300 -0.002 0.000 0.997 128 D CA 1.686 55.728 54.000 0.071 0.000 0.834 128 D CB -0.587 40.254 40.800 0.069 0.000 0.956 128 D HN 0.191 nan 8.370 nan 0.000 0.448 129 D N -0.226 120.141 120.400 -0.055 0.000 2.117 129 D HA -0.096 4.543 4.640 -0.002 0.000 0.198 129 D C 2.091 178.301 176.300 -0.150 0.000 0.982 129 D CA 0.409 54.353 54.000 -0.092 0.000 0.828 129 D CB -0.022 40.719 40.800 -0.097 0.000 0.967 129 D HN -0.002 nan 8.370 nan 0.000 0.464 130 V N 0.115 119.860 119.914 -0.282 0.000 2.307 130 V HA -0.198 3.920 4.120 -0.002 0.000 0.245 130 V C 2.571 178.602 176.094 -0.105 0.000 1.045 130 V CA 1.839 63.968 62.300 -0.285 0.000 1.024 130 V CB -0.576 30.907 31.823 -0.568 0.000 0.651 130 V HN 0.182 nan 8.190 nan 0.000 0.449 131 S N -0.737 114.944 115.700 -0.031 0.000 2.359 131 S HA -0.285 4.183 4.470 -0.002 0.000 0.224 131 S C 2.079 176.686 174.600 0.011 0.000 1.035 131 S CA 1.711 59.927 58.200 0.027 0.000 1.018 131 S CB -0.845 62.394 63.200 0.064 0.000 0.876 131 S HN 0.750 nan 8.310 nan 0.000 0.448 132 C N 1.943 121.242 119.300 -0.001 0.000 2.425 132 C HA -0.059 4.400 4.460 -0.002 0.000 0.277 132 C C 2.488 177.472 174.990 -0.009 0.000 1.280 132 C CA 0.915 59.933 59.018 -0.001 0.000 1.744 132 C CB -1.346 26.392 27.740 -0.003 0.000 1.989 132 C HN 0.555 nan 8.230 nan 0.000 0.491 133 Q N 0.159 119.943 119.800 -0.026 0.000 2.398 133 Q HA 0.075 4.414 4.340 -0.002 0.000 0.204 133 Q C 1.082 177.072 176.000 -0.016 0.000 0.932 133 Q CA 0.310 56.098 55.803 -0.025 0.000 0.916 133 Q CB 0.038 28.752 28.738 -0.041 0.000 1.024 133 Q HN 0.618 nan 8.270 nan 0.000 0.504 134 S N 1.843 117.535 115.700 -0.013 0.000 2.528 134 S HA 0.109 4.577 4.470 -0.002 0.000 0.277 134 S C -1.685 172.922 174.600 0.012 0.000 1.297 134 S CA -1.481 56.719 58.200 0.001 0.000 1.052 134 S CB 0.789 63.996 63.200 0.012 0.000 0.917 134 S HN 0.034 nan 8.310 nan 0.000 0.492 135 P HA 0.169 nan 4.420 nan 0.000 0.241 135 P C -0.282 177.028 177.300 0.015 0.000 1.191 135 P CA 0.448 63.555 63.100 0.011 0.000 0.771 135 P CB 0.102 31.806 31.700 0.007 0.000 0.929 136 L N 0.172 121.410 121.223 0.026 0.000 2.333 136 L HA 0.494 4.833 4.340 -0.002 0.000 0.269 136 L C -2.512 174.400 176.870 0.070 0.000 1.010 136 L CA -2.992 51.868 54.840 0.034 0.000 0.818 136 L CB 2.088 44.163 42.059 0.028 0.000 1.306 136 L HN -0.367 nan 8.230 nan 0.000 0.430 137 P HA 0.051 nan 4.420 nan 0.000 0.269 137 P C -0.938 176.446 177.300 0.140 0.000 1.209 137 P CA -0.110 63.076 63.100 0.143 0.000 0.776 137 P CB 0.684 32.524 31.700 0.232 0.000 0.876 138 V N 4.126 124.098 119.914 0.096 0.000 2.417 138 V HA 0.258 4.377 4.120 -0.002 0.000 0.291 138 V C 0.086 176.199 176.094 0.033 0.000 1.024 138 V CA -0.562 61.793 62.300 0.091 0.000 0.861 138 V CB 1.989 33.886 31.823 0.123 0.000 0.985 138 V HN 0.203 nan 8.190 nan 0.000 0.436 139 V N 6.364 126.283 119.914 0.008 0.000 2.384 139 V HA 0.441 4.560 4.120 -0.002 0.000 0.287 139 V C 0.145 176.265 176.094 0.043 0.000 1.020 139 V CA -0.557 61.699 62.300 -0.074 0.000 0.850 139 V CB 1.623 33.323 31.823 -0.206 0.000 0.987 139 V HN 0.675 nan 8.190 nan 0.000 0.436 140 I N 4.978 125.563 120.570 0.024 0.000 2.618 140 I HA 0.077 4.246 4.170 -0.002 0.000 0.284 140 I C -0.245 175.984 176.117 0.188 0.000 1.146 140 I CA 0.394 61.742 61.300 0.080 0.000 1.425 140 I CB 0.154 38.069 38.000 -0.142 0.000 1.383 140 I HN 0.628 nan 8.210 nan 0.000 0.562 141 Y N 6.910 127.312 120.300 0.170 0.000 2.491 141 Y HA 0.276 4.825 4.550 -0.002 0.000 0.334 141 Y C 0.031 176.039 175.900 0.180 0.000 0.969 141 Y CA -1.113 57.075 58.100 0.147 0.000 1.241 141 Y CB 0.644 39.212 38.460 0.180 0.000 1.105 141 Y HN 0.545 nan 8.280 nan 0.000 0.503 142 N N 7.043 125.979 118.700 0.393 0.000 2.521 142 N HA 0.105 4.844 4.740 -0.002 0.000 0.236 142 N C -1.712 173.923 175.510 0.209 0.000 1.067 142 N CA 0.120 53.309 53.050 0.231 0.000 0.939 142 N CB -0.165 38.409 38.487 0.144 0.000 1.201 142 N HN 0.655 nan 8.380 nan 0.000 0.511 143 F N 5.304 125.220 119.950 -0.058 0.000 2.443 143 F HA 0.470 4.996 4.527 -0.002 0.000 0.369 143 F C -1.951 173.789 175.800 -0.101 0.000 1.090 143 F CA -1.865 56.062 58.000 -0.121 0.000 1.129 143 F CB 1.252 40.034 39.000 -0.362 0.000 1.367 143 F HN 0.362 nan 8.300 nan 0.000 0.465 150 I N 0.334 120.907 120.570 0.004 0.000 2.696 150 I HA 0.693 4.861 4.170 -0.002 0.000 0.284 150 I C 0.092 176.241 176.117 0.053 0.000 1.129 150 I CA -0.309 61.009 61.300 0.029 0.000 1.410 150 I CB 1.217 39.238 38.000 0.035 0.000 1.399 150 I HN 0.672 nan 8.210 nan 0.000 0.579 151 D N 4.100 124.532 120.400 0.054 0.000 2.344 151 D HA 0.590 5.229 4.640 -0.002 0.000 0.239 151 D C -0.744 175.592 176.300 0.059 0.000 1.064 151 D CA -0.184 53.853 54.000 0.061 0.000 0.829 151 D CB 1.145 41.975 40.800 0.051 0.000 1.129 151 D HN 0.559 nan 8.370 nan 0.000 0.506 152 L N 3.657 124.920 121.223 0.067 0.000 2.260 152 L HA 0.332 4.671 4.340 -0.002 0.000 0.289 152 L C 0.451 177.342 176.870 0.035 0.000 1.057 152 L CA -1.044 53.829 54.840 0.056 0.000 0.811 152 L CB 0.637 42.731 42.059 0.059 0.000 1.184 152 L HN 0.434 nan 8.230 nan 0.000 0.429 153 D N 1.063 121.478 120.400 0.025 0.000 2.433 153 D HA 0.087 4.726 4.640 -0.002 0.000 0.255 153 D C 0.966 177.267 176.300 0.001 0.000 1.226 153 D CA -0.714 53.294 54.000 0.014 0.000 1.015 153 D CB 0.695 41.502 40.800 0.011 0.000 1.091 153 D HN 0.262 nan 8.370 nan 0.000 0.527 154 S N -0.679 115.017 115.700 -0.007 0.000 2.400 154 S HA -0.151 4.318 4.470 -0.002 0.000 0.232 154 S C 1.099 175.675 174.600 -0.039 0.000 1.025 154 S CA 1.246 59.431 58.200 -0.025 0.000 0.993 154 S CB -0.369 62.815 63.200 -0.027 0.000 0.808 154 S HN 0.457 nan 8.310 nan 0.000 0.478 155 D N 1.257 121.642 120.400 -0.026 0.000 2.084 155 D HA -0.072 4.566 4.640 -0.002 0.000 0.194 155 D C 2.483 178.767 176.300 -0.028 0.000 0.990 155 D CA 1.790 55.774 54.000 -0.027 0.000 0.826 155 D CB -0.642 40.151 40.800 -0.012 0.000 0.971 155 D HN 0.438 nan 8.370 nan 0.000 0.453 156 M N 0.256 119.849 119.600 -0.013 0.000 2.117 156 M HA -0.048 4.430 4.480 -0.002 0.000 0.262 156 M C 2.531 178.807 176.300 -0.040 0.000 1.065 156 M CA 1.362 56.658 55.300 -0.005 0.000 1.114 156 M CB -1.600 31.015 32.600 0.024 0.000 1.361 156 M HN 0.059 nan 8.290 nan 0.000 0.408 157 I N -0.152 120.385 120.570 -0.056 0.000 2.179 157 I HA -0.271 3.898 4.170 -0.002 0.000 0.242 157 I C 2.667 178.698 176.117 -0.143 0.000 1.088 157 I CA 2.006 63.254 61.300 -0.086 0.000 1.357 157 I CB -0.835 37.141 38.000 -0.040 0.000 1.051 157 I HN 0.449 nan 8.210 nan 0.000 0.409 158 T N -0.005 114.458 114.554 -0.152 0.000 2.708 158 T HA -0.165 4.184 4.350 -0.002 0.000 0.266 158 T C 1.920 176.538 174.700 -0.136 0.000 1.037 158 T CA 2.048 64.032 62.100 -0.193 0.000 1.146 158 T CB -0.325 68.451 68.868 -0.153 0.000 0.865 158 T HN 0.377 nan 8.240 nan 0.000 0.435 159 T N 2.272 116.777 114.554 -0.081 0.000 2.635 159 T HA -0.076 4.273 4.350 -0.002 0.000 0.267 159 T C 1.955 176.631 174.700 -0.039 0.000 1.040 159 T CA 1.291 63.363 62.100 -0.046 0.000 1.156 159 T CB -0.528 68.330 68.868 -0.017 0.000 0.863 159 T HN 0.309 nan 8.240 nan 0.000 0.430 160 I N 1.235 121.781 120.570 -0.040 0.000 2.208 160 I HA -0.218 3.950 4.170 -0.002 0.000 0.245 160 I C 2.849 178.950 176.117 -0.026 0.000 1.097 160 I CA 1.277 62.565 61.300 -0.021 0.000 1.363 160 I CB -0.422 37.531 38.000 -0.079 0.000 1.051 160 I HN 0.216 nan 8.210 nan 0.000 0.413 161 A N 0.748 123.521 122.820 -0.077 0.000 1.929 161 A HA -0.161 4.158 4.320 -0.002 0.000 0.216 161 A C 2.654 180.196 177.584 -0.069 0.000 1.176 161 A CA 1.928 53.918 52.037 -0.077 0.000 0.628 161 A CB -0.850 17.965 19.000 -0.309 0.000 0.816 161 A HN 0.398 nan 8.150 nan 0.000 0.444 162 R N 0.295 120.742 120.500 -0.088 0.000 2.115 162 R HA -0.017 4.322 4.340 -0.002 0.000 0.226 162 R C 2.035 178.320 176.300 -0.025 0.000 1.100 162 R CA 2.089 58.152 56.100 -0.062 0.000 0.980 162 R CB -0.823 29.436 30.300 -0.069 0.000 0.875 162 R HN 0.533 nan 8.270 nan 0.000 0.445 163 K N 0.764 121.156 120.400 -0.012 0.000 2.418 163 K HA 0.034 4.353 4.320 -0.002 0.000 0.195 163 K C -0.529 176.083 176.600 0.019 0.000 1.035 163 K CA 0.577 56.868 56.287 0.007 0.000 1.003 163 K CB 0.353 32.863 32.500 0.016 0.000 0.793 163 K HN 0.417 nan 8.250 nan 0.000 0.494 164 N N 0.836 119.550 118.700 0.024 0.000 2.690 164 N HA 0.162 4.901 4.740 -0.002 0.000 0.255 164 N C -2.574 172.966 175.510 0.050 0.000 1.195 164 N CA -1.274 51.800 53.050 0.041 0.000 0.790 164 N CB 1.839 40.361 38.487 0.059 0.000 1.216 164 N HN -0.071 nan 8.380 nan 0.000 0.528 165 P HA -0.043 nan 4.420 nan 0.000 0.225 165 P C 0.998 178.335 177.300 0.063 0.000 1.148 165 P CA 0.941 64.070 63.100 0.050 0.000 0.779 165 P CB 0.430 32.151 31.700 0.036 0.000 0.780 166 N N -0.675 118.061 118.700 0.060 0.000 2.461 166 N HA -0.021 4.718 4.740 -0.002 0.000 0.188 166 N C -0.264 175.294 175.510 0.080 0.000 1.134 166 N CA 0.175 53.264 53.050 0.066 0.000 0.878 166 N CB -0.210 38.309 38.487 0.054 0.000 0.972 166 N HN -0.140 nan 8.380 nan 0.000 0.456 167 V N 1.598 121.569 119.914 0.096 0.000 2.432 167 V HA 0.108 4.226 4.120 -0.002 0.000 0.271 167 V C 0.978 177.158 176.094 0.143 0.000 1.046 167 V CA -0.300 62.069 62.300 0.117 0.000 0.945 167 V CB 1.368 33.274 31.823 0.139 0.000 0.992 167 V HN 0.184 nan 8.190 nan 0.000 0.471 168 V N 2.050 121.976 119.914 0.021 0.000 3.346 168 V HA 0.856 4.975 4.120 -0.002 0.000 0.309 168 V C 0.493 176.278 176.094 -0.515 0.000 1.457 168 V CA 0.569 62.816 62.300 -0.089 0.000 1.069 168 V CB 0.000 31.782 31.823 -0.069 0.000 0.944 168 V HN 0.996 nan 8.190 nan 0.000 0.449 169 G N -0.877 107.428 108.800 -0.825 0.000 2.320 169 G HA2 0.501 4.460 3.960 -0.002 0.000 0.296 169 G HA3 0.501 4.460 3.960 -0.002 0.000 0.296 169 G C -1.923 172.523 174.900 -0.757 0.000 1.306 169 G CA 0.121 44.386 45.100 -1.391 0.000 0.836 169 G HN 0.976 nan 8.290 nan 0.000 0.517 170 V N -0.312 119.320 119.914 -0.471 0.000 2.851 170 V HA 0.786 4.905 4.120 -0.002 0.000 0.307 170 V C -0.940 175.143 176.094 -0.019 0.000 1.129 170 V CA -0.877 61.364 62.300 -0.098 0.000 0.932 170 V CB 1.870 33.749 31.823 0.094 0.000 1.024 170 V HN 0.993 nan 8.190 nan 0.000 0.426 171 K N 6.503 126.900 120.400 -0.004 0.000 2.253 171 K HA 0.622 4.941 4.320 -0.002 0.000 0.277 171 K C -1.311 175.325 176.600 0.060 0.000 1.053 171 K CA -0.567 55.716 56.287 -0.007 0.000 0.892 171 K CB 0.935 33.311 32.500 -0.207 0.000 1.102 171 K HN 0.731 nan 8.250 nan 0.000 0.469 172 L N 4.738 125.986 121.223 0.043 0.000 2.275 172 L HA 0.227 4.566 4.340 -0.002 0.000 0.288 172 L C 1.621 178.484 176.870 -0.012 0.000 1.046 172 L CA -0.554 54.304 54.840 0.032 0.000 0.805 172 L CB 1.559 43.633 42.059 0.024 0.000 1.193 172 L HN 0.868 nan 8.230 nan 0.000 0.426 173 T N -1.796 112.721 114.554 -0.061 0.000 2.770 173 T HA -0.072 4.277 4.350 -0.002 0.000 0.258 173 T C 0.907 175.532 174.700 -0.126 0.000 1.039 173 T CA 0.731 62.723 62.100 -0.180 0.000 1.143 173 T CB -0.277 68.296 68.868 -0.492 0.000 0.866 173 T HN 0.748 nan 8.240 nan 0.000 0.428 174 C N 3.210 122.458 119.300 -0.087 0.000 2.185 174 C HA 0.901 5.359 4.460 -0.002 0.000 0.357 174 C C 0.815 175.794 174.990 -0.018 0.000 1.053 174 C CA -1.341 57.651 59.018 -0.043 0.000 1.552 174 C CB -1.753 25.970 27.740 -0.030 0.000 1.679 174 C HN 0.755 nan 8.230 nan 0.000 0.453 175 A N 3.501 126.314 122.820 -0.012 0.000 2.328 175 A HA 0.736 5.055 4.320 -0.002 0.000 0.284 175 A C 0.695 178.279 177.584 0.000 0.000 1.160 175 A CA 0.433 52.469 52.037 -0.002 0.000 0.818 175 A CB 0.338 19.338 19.000 0.001 0.000 1.087 175 A HN 1.616 nan 8.150 nan 0.000 0.504 176 S N 1.485 117.185 115.700 0.001 0.000 2.687 176 S HA 0.445 4.913 4.470 -0.002 0.000 0.283 176 S C 0.931 175.529 174.600 -0.002 0.000 1.170 176 S CA -0.325 57.875 58.200 0.000 0.000 1.008 176 S CB 1.222 64.422 63.200 0.001 0.000 1.026 176 S HN 0.568 nan 8.310 nan 0.000 0.541 177 V N 1.660 121.573 119.914 -0.003 0.000 2.427 177 V HA -0.031 4.087 4.120 -0.002 0.000 0.248 177 V C 2.640 178.730 176.094 -0.008 0.000 1.051 177 V CA 2.316 64.612 62.300 -0.006 0.000 1.048 177 V CB -1.642 30.179 31.823 -0.004 0.000 0.666 177 V HN 1.057 nan 8.190 nan 0.000 0.456 178 G N 0.066 108.863 108.800 -0.005 0.000 2.421 178 G HA2 -0.286 3.672 3.960 -0.002 0.000 0.216 178 G HA3 -0.286 3.672 3.960 -0.002 0.000 0.216 178 G C 1.850 176.745 174.900 -0.008 0.000 1.171 178 G CA 1.472 46.569 45.100 -0.006 0.000 0.775 178 G HN 0.551 nan 8.290 nan 0.000 0.543 179 K N 0.831 121.228 120.400 -0.005 0.000 2.026 179 K HA 0.142 4.461 4.320 -0.002 0.000 0.208 179 K C 2.386 178.983 176.600 -0.005 0.000 1.048 179 K CA 1.295 57.580 56.287 -0.003 0.000 0.929 179 K CB -0.748 31.754 32.500 0.003 0.000 0.713 179 K HN 0.394 nan 8.250 nan 0.000 0.439 180 I N 1.377 121.943 120.570 -0.007 0.000 2.163 180 I HA -0.285 3.883 4.170 -0.002 0.000 0.243 180 I C 2.728 178.836 176.117 -0.015 0.000 1.085 180 I CA 2.080 63.373 61.300 -0.011 0.000 1.347 180 I CB -0.469 37.519 38.000 -0.020 0.000 1.044 180 I HN 0.394 nan 8.210 nan 0.000 0.408 181 T N -0.011 114.533 114.554 -0.017 0.000 2.652 181 T HA -0.250 4.099 4.350 -0.002 0.000 0.267 181 T C 1.992 176.678 174.700 -0.023 0.000 1.039 181 T CA 1.430 63.519 62.100 -0.020 0.000 1.153 181 T CB -0.374 68.484 68.868 -0.017 0.000 0.863 181 T HN 0.268 nan 8.240 nan 0.000 0.428 182 R N 0.467 120.953 120.500 -0.023 0.000 2.096 182 R HA -0.081 4.258 4.340 -0.002 0.000 0.240 182 R C 2.412 178.686 176.300 -0.044 0.000 1.139 182 R CA 1.366 57.448 56.100 -0.030 0.000 0.952 182 R CB -0.527 29.758 30.300 -0.026 0.000 0.854 182 R HN 0.374 nan 8.270 nan 0.000 0.436 183 L N -0.287 120.913 121.223 -0.040 0.000 2.017 183 L HA -0.155 4.184 4.340 -0.002 0.000 0.208 183 L C 2.694 179.527 176.870 -0.062 0.000 1.073 183 L CA 1.357 56.161 54.840 -0.059 0.000 0.745 183 L CB -0.636 41.420 42.059 -0.005 0.000 0.894 183 L HN 0.311 nan 8.230 nan 0.000 0.432 184 A N 0.189 122.990 122.820 -0.030 0.000 1.927 184 A HA -0.287 4.032 4.320 -0.002 0.000 0.220 184 A C 2.442 180.001 177.584 -0.041 0.000 1.185 184 A CA 2.147 54.167 52.037 -0.029 0.000 0.639 184 A CB -0.837 18.149 19.000 -0.024 0.000 0.820 184 A HN 0.450 nan 8.150 nan 0.000 0.451 185 A N -1.669 121.125 122.820 -0.044 0.000 2.119 185 A HA 0.089 4.407 4.320 -0.002 0.000 0.217 185 A C 2.017 179.568 177.584 -0.055 0.000 1.153 185 A CA 1.993 54.005 52.037 -0.043 0.000 0.692 185 A CB -0.508 18.471 19.000 -0.036 0.000 0.799 185 A HN 0.504 nan 8.150 nan 0.000 0.458 186 T N -1.564 112.942 114.554 -0.079 0.000 2.978 186 T HA 0.412 4.761 4.350 -0.002 0.000 0.248 186 T C 0.267 174.887 174.700 -0.133 0.000 1.018 186 T CA 0.002 62.042 62.100 -0.100 0.000 1.026 186 T CB 0.110 68.910 68.868 -0.115 0.000 1.032 186 T HN 0.169 nan 8.240 nan 0.000 0.485 187 L N 3.483 124.614 121.223 -0.153 0.000 2.343 187 L HA 0.458 4.796 4.340 -0.002 0.000 0.278 187 L C -2.619 174.209 176.870 -0.070 0.000 0.996 187 L CA -2.352 52.376 54.840 -0.187 0.000 0.831 187 L CB 1.839 43.627 42.059 -0.452 0.000 1.232 187 L HN -0.092 nan 8.230 nan 0.000 0.413 188 P HA 0.179 nan 4.420 nan 0.000 0.271 188 P C -2.318 175.001 177.300 0.032 0.000 1.216 188 P CA -1.414 61.683 63.100 -0.005 0.000 0.776 188 P CB 0.562 32.258 31.700 -0.006 0.000 0.881 189 P HA -0.114 nan 4.420 nan 0.000 0.220 189 P C 1.294 178.603 177.300 0.015 0.000 1.148 189 P CA 1.446 64.555 63.100 0.015 0.000 0.803 189 P CB -0.318 31.376 31.700 -0.011 0.000 0.782 190 A N -0.380 122.451 122.820 0.019 0.000 2.119 190 A HA 0.156 4.475 4.320 -0.002 0.000 0.217 190 A C 2.043 179.647 177.584 0.033 0.000 1.153 190 A CA 1.566 53.615 52.037 0.019 0.000 0.692 190 A CB -0.995 18.015 19.000 0.016 0.000 0.799 190 A HN 0.228 nan 8.150 nan 0.000 0.458 191 A N -2.666 120.189 122.820 0.059 0.000 2.431 191 A HA 0.618 4.936 4.320 -0.002 0.000 0.239 191 A C -0.040 177.648 177.584 0.174 0.000 1.230 191 A CA -0.074 52.016 52.037 0.088 0.000 0.928 191 A CB 0.212 19.257 19.000 0.075 0.000 1.006 191 A HN 0.609 nan 8.150 nan 0.000 0.520 192 F N -0.714 119.193 119.950 -0.072 0.000 2.652 192 F HA 0.449 4.974 4.527 -0.003 0.000 0.320 192 F C -1.296 174.410 175.800 -0.156 0.000 1.115 192 F CA -0.301 57.639 58.000 -0.100 0.000 1.053 192 F CB 1.300 40.248 39.000 -0.086 0.000 1.297 192 F HN -0.177 nan 8.300 nan 0.000 0.471 193 S N 4.284 119.616 115.700 -0.614 0.000 2.498 193 S HA 0.668 5.137 4.470 -0.002 0.000 0.317 193 S C -1.048 173.068 174.600 -0.806 0.000 1.090 193 S CA -0.698 57.120 58.200 -0.637 0.000 1.089 193 S CB 1.733 64.502 63.200 -0.719 0.000 0.997 193 S HN 0.422 nan 8.310 nan 0.000 0.470 194 V N 4.407 123.986 119.914 -0.558 0.000 2.465 194 V HA 0.492 4.611 4.120 -0.002 0.000 0.279 194 V C -0.821 174.921 176.094 -0.585 0.000 1.045 194 V CA -0.338 61.729 62.300 -0.390 0.000 0.938 194 V CB 0.245 32.001 31.823 -0.112 0.000 0.986 194 V HN 0.735 nan 8.190 nan 0.000 0.467 195 F N 2.121 121.955 119.950 -0.195 0.000 2.482 195 F HA 0.710 5.237 4.527 -0.000 0.000 0.331 195 F C 0.867 176.592 175.800 -0.124 0.000 1.115 195 F CA -0.493 57.395 58.000 -0.187 0.000 0.955 195 F CB 1.806 40.627 39.000 -0.300 0.000 1.136 195 F HN 0.601 nan 8.300 nan 0.000 0.452 196 G N 0.457 109.312 108.800 0.092 0.000 2.507 196 G HA2 0.439 4.397 3.960 -0.002 0.000 0.271 196 G HA3 0.439 4.397 3.960 -0.002 0.000 0.271 196 G C 0.681 175.608 174.900 0.046 0.000 1.189 196 G CA -0.350 44.778 45.100 0.047 0.000 0.859 196 G HN 0.910 nan 8.290 nan 0.000 0.542 197 G N -1.669 107.135 108.800 0.007 0.000 3.159 197 G HA2 0.470 4.429 3.960 -0.002 0.000 0.232 197 G HA3 0.470 4.429 3.960 -0.002 0.000 0.232 197 G C 0.550 175.458 174.900 0.013 0.000 1.116 197 G CA 0.997 46.089 45.100 -0.013 0.000 0.767 197 G HN 1.030 nan 8.290 nan 0.000 0.547 198 Q N 0.083 119.900 119.800 0.029 0.000 2.333 198 Q HA 0.693 5.031 4.340 -0.002 0.000 0.268 198 Q C 0.983 177.033 176.000 0.083 0.000 1.007 198 Q CA 0.082 55.914 55.803 0.048 0.000 0.810 198 Q CB 1.501 30.257 28.738 0.031 0.000 1.264 198 Q HN 0.171 nan 8.270 nan 0.000 0.452 199 S N 1.609 117.380 115.700 0.118 0.000 2.368 199 S HA -0.167 4.302 4.470 -0.002 0.000 0.225 199 S C 1.772 176.534 174.600 0.269 0.000 1.030 199 S CA 2.666 60.965 58.200 0.165 0.000 0.999 199 S CB -0.392 62.941 63.200 0.221 0.000 0.844 199 S HN 1.106 nan 8.310 nan 0.000 0.459 200 D N -0.998 119.542 120.400 0.233 0.000 2.384 200 D HA 0.115 4.754 4.640 -0.002 0.000 0.222 200 D C 1.661 178.070 176.300 0.182 0.000 0.976 200 D CA 1.448 55.582 54.000 0.223 0.000 0.915 200 D CB -1.149 39.685 40.800 0.056 0.000 0.896 200 D HN 0.662 nan 8.370 nan 0.000 0.523 201 F N -0.067 119.964 119.950 0.135 0.000 2.530 201 F HA 0.487 5.012 4.527 -0.002 0.000 0.292 201 F C 2.188 178.028 175.800 0.068 0.000 1.109 201 F CA 0.861 58.910 58.000 0.082 0.000 1.450 201 F CB -0.455 38.570 39.000 0.041 0.000 1.114 201 F HN 0.295 nan 8.300 nan 0.000 0.560 202 L N 1.607 122.858 121.223 0.047 0.000 2.187 202 L HA -0.029 4.309 4.340 -0.002 0.000 0.213 202 L C 2.598 179.324 176.870 -0.240 0.000 1.100 202 L CA 1.943 56.726 54.840 -0.095 0.000 0.765 202 L CB -1.291 40.692 42.059 -0.127 0.000 0.904 202 L HN 0.464 nan 8.230 nan 0.000 0.437 203 I N -0.228 120.303 120.570 -0.066 0.000 2.044 203 I HA -0.248 3.921 4.170 -0.002 0.000 0.234 203 I C 2.590 178.635 176.117 -0.121 0.000 1.031 203 I CA 2.633 63.915 61.300 -0.030 0.000 1.305 203 I CB -2.082 36.113 38.000 0.326 0.000 1.026 203 I HN 0.442 nan 8.210 nan 0.000 0.392 204 G N -0.269 108.525 108.800 -0.011 0.000 2.422 204 G HA2 0.071 4.029 3.960 -0.002 0.000 0.218 204 G HA3 0.071 4.029 3.960 -0.002 0.000 0.218 204 G C 1.783 176.649 174.900 -0.057 0.000 1.140 204 G CA 1.369 46.455 45.100 -0.024 0.000 0.775 204 G HN 1.202 nan 8.290 nan 0.000 0.545 205 G N 1.160 109.924 108.800 -0.060 0.000 2.672 205 G HA2 -0.115 3.843 3.960 -0.002 0.000 0.218 205 G HA3 -0.115 3.843 3.960 -0.002 0.000 0.218 205 G C 1.953 176.801 174.900 -0.087 0.000 1.238 205 G CA 2.677 47.741 45.100 -0.060 0.000 0.791 205 G HN 0.992 nan 8.290 nan 0.000 0.606 206 L N 0.950 122.085 121.223 -0.148 0.000 2.156 206 L HA 0.197 4.536 4.340 -0.002 0.000 0.208 206 L C 3.136 179.926 176.870 -0.134 0.000 1.095 206 L CA 2.646 57.395 54.840 -0.150 0.000 0.770 206 L CB -1.636 40.287 42.059 -0.227 0.000 0.914 206 L HN 0.676 nan 8.230 nan 0.000 0.439 207 S N -0.050 115.566 115.700 -0.140 0.000 2.469 207 S HA -0.062 4.407 4.470 -0.002 0.000 0.238 207 S C 1.513 176.087 174.600 -0.044 0.000 0.998 207 S CA 1.537 59.693 58.200 -0.073 0.000 0.957 207 S CB -0.979 62.196 63.200 -0.041 0.000 0.764 207 S HN 1.574 nan 8.310 nan 0.000 0.514 208 V N -3.247 116.638 119.914 -0.048 0.000 3.319 208 V HA 0.722 4.841 4.120 -0.002 0.000 0.317 208 V C 1.075 177.146 176.094 -0.038 0.000 1.411 208 V CA -0.203 62.076 62.300 -0.035 0.000 1.112 208 V CB -0.755 31.052 31.823 -0.028 0.000 1.031 208 V HN 0.770 nan 8.190 nan 0.000 0.448 209 G N 1.480 110.251 108.800 -0.048 0.000 2.325 209 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.248 209 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.248 209 G C 0.102 174.965 174.900 -0.061 0.000 1.108 209 G CA 0.407 45.478 45.100 -0.047 0.000 0.881 209 G HN 1.432 nan 8.290 nan 0.000 0.494 210 S N -0.838 114.820 115.700 -0.070 0.000 2.608 210 S HA 0.700 5.168 4.470 -0.002 0.000 0.261 210 S C 1.619 176.137 174.600 -0.138 0.000 1.314 210 S CA 0.537 58.673 58.200 -0.107 0.000 0.992 210 S CB 1.841 64.989 63.200 -0.086 0.000 0.935 210 S HN 1.808 nan 8.310 nan 0.000 0.564 211 A N 0.840 123.481 122.820 -0.298 0.000 2.238 211 A HA 0.582 4.901 4.320 -0.002 0.000 0.208 211 A C 1.361 178.841 177.584 -0.174 0.000 1.177 211 A CA 0.533 52.362 52.037 -0.348 0.000 0.804 211 A CB -1.558 16.973 19.000 -0.782 0.000 0.823 211 A HN 2.158 nan 8.150 nan 0.000 0.482 212 G N -1.912 106.851 108.800 -0.062 0.000 2.460 212 G HA2 0.018 3.977 3.960 -0.002 0.000 0.207 212 G HA3 0.018 3.977 3.960 -0.002 0.000 0.207 212 G C -0.256 174.759 174.900 0.191 0.000 1.170 212 G CA -0.143 45.038 45.100 0.134 0.000 1.151 212 G HN 1.443 nan 8.290 nan 0.000 0.575 213 C N -0.098 119.382 119.300 0.301 0.000 2.782 213 C HA 0.752 5.210 4.460 -0.002 0.000 0.328 213 C C -0.520 174.576 174.990 0.177 0.000 1.145 213 C CA -0.630 58.514 59.018 0.210 0.000 1.358 213 C CB 0.462 28.284 27.740 0.137 0.000 1.841 213 C HN 0.756 nan 8.230 nan 0.000 0.477 214 I N 5.308 125.912 120.570 0.057 0.000 2.388 214 I HA 0.479 4.648 4.170 -0.002 0.000 0.281 214 I C 0.463 176.606 176.117 0.045 0.000 1.046 214 I CA 0.067 61.359 61.300 -0.012 0.000 1.187 214 I CB 1.063 38.925 38.000 -0.229 0.000 1.351 214 I HN 0.810 nan 8.210 nan 0.000 0.472 215 A N 4.569 127.449 122.820 0.100 0.000 2.267 215 A HA 0.704 5.023 4.320 -0.002 0.000 0.315 215 A C 1.189 178.869 177.584 0.161 0.000 1.297 215 A CA -0.248 51.870 52.037 0.136 0.000 0.865 215 A CB 1.068 20.170 19.000 0.170 0.000 1.165 215 A HN 0.850 nan 8.150 nan 0.000 0.513 216 A N 2.318 125.235 122.820 0.161 0.000 1.971 216 A HA -0.211 4.108 4.320 -0.002 0.000 0.222 216 A C 1.599 179.330 177.584 0.246 0.000 1.182 216 A CA 2.234 54.382 52.037 0.185 0.000 0.649 216 A CB -0.621 18.484 19.000 0.175 0.000 0.818 216 A HN 1.149 nan 8.150 nan 0.000 0.458 217 F N 0.347 120.353 119.950 0.093 0.000 2.661 217 F HA 0.215 4.740 4.527 -0.003 0.000 0.298 217 F C 2.284 178.142 175.800 0.097 0.000 1.137 217 F CA 0.178 58.236 58.000 0.097 0.000 1.454 217 F CB -0.330 38.746 39.000 0.126 0.000 1.103 217 F HN 0.241 nan 8.300 nan 0.000 0.577 218 A N -0.253 122.631 122.820 0.108 0.000 2.119 218 A HA -0.128 4.190 4.320 -0.002 0.000 0.217 218 A C 2.133 179.709 177.584 -0.012 0.000 1.153 218 A CA 1.108 53.159 52.037 0.023 0.000 0.692 218 A CB -0.734 18.308 19.000 0.070 0.000 0.799 218 A HN 0.386 nan 8.150 nan 0.000 0.458 219 N N 0.173 118.891 118.700 0.031 0.000 2.166 219 N HA -0.131 4.608 4.740 -0.002 0.000 0.186 219 N C 1.622 177.117 175.510 -0.025 0.000 1.019 219 N CA 1.821 54.921 53.050 0.085 0.000 0.856 219 N CB -0.049 38.533 38.487 0.158 0.000 0.993 219 N HN 0.362 nan 8.380 nan 0.000 0.426 220 V N -0.578 119.167 119.914 -0.282 0.000 2.374 220 V HA 0.025 4.143 4.120 -0.002 0.000 0.241 220 V C 0.164 175.707 176.094 -0.918 0.000 1.034 220 V CA 1.072 62.982 62.300 -0.649 0.000 1.037 220 V CB -0.138 31.116 31.823 -0.948 0.000 0.682 220 V HN 0.027 nan 8.190 nan 0.000 0.463 221 F N 1.182 120.897 119.950 -0.391 0.000 2.622 221 F HA 0.435 4.960 4.527 -0.003 0.000 0.338 221 F C -1.752 173.953 175.800 -0.158 0.000 1.334 221 F CA -2.764 55.075 58.000 -0.269 0.000 1.179 221 F CB 0.664 39.434 39.000 -0.383 0.000 1.471 221 F HN 0.056 nan 8.300 nan 0.000 0.576 222 P HA -0.167 nan 4.420 nan 0.000 0.217 222 P C 1.704 179.017 177.300 0.021 0.000 1.151 222 P CA 1.176 64.282 63.100 0.011 0.000 0.828 222 P CB 0.618 32.299 31.700 -0.031 0.000 0.788 223 K N -0.106 120.313 120.400 0.032 0.000 2.057 223 K HA -0.042 4.277 4.320 -0.002 0.000 0.206 223 K C 2.169 178.793 176.600 0.041 0.000 1.050 223 K CA 1.482 57.779 56.287 0.018 0.000 0.935 223 K CB -1.393 31.117 32.500 0.017 0.000 0.715 223 K HN 0.122 nan 8.250 nan 0.000 0.439 224 T N 1.216 115.805 114.554 0.057 0.000 2.652 224 T HA -0.114 4.234 4.350 -0.002 0.000 0.267 224 T C 2.036 176.795 174.700 0.097 0.000 1.039 224 T CA 1.546 63.680 62.100 0.057 0.000 1.153 224 T CB -0.319 68.563 68.868 0.023 0.000 0.863 224 T HN -0.082 nan 8.240 nan 0.000 0.428 225 V N 1.553 121.537 119.914 0.116 0.000 2.407 225 V HA -0.164 3.954 4.120 -0.002 0.000 0.248 225 V C 2.701 178.874 176.094 0.131 0.000 1.055 225 V CA 1.812 64.199 62.300 0.145 0.000 1.049 225 V CB -0.750 31.163 31.823 0.150 0.000 0.662 225 V HN 0.451 nan 8.190 nan 0.000 0.455 226 S N -0.199 115.556 115.700 0.092 0.000 2.383 226 S HA -0.169 4.299 4.470 -0.002 0.000 0.227 226 S C 2.376 177.056 174.600 0.133 0.000 1.026 226 S CA 1.660 59.918 58.200 0.097 0.000 0.981 226 S CB -0.445 62.779 63.200 0.039 0.000 0.818 226 S HN 0.750 nan 8.310 nan 0.000 0.472 227 K N 1.579 122.036 120.400 0.094 0.000 2.057 227 K HA 0.014 4.333 4.320 -0.002 0.000 0.207 227 K C 1.831 178.489 176.600 0.097 0.000 1.049 227 K CA 1.587 57.920 56.287 0.077 0.000 0.931 227 K CB -1.272 31.253 32.500 0.043 0.000 0.714 227 K HN 0.464 nan 8.250 nan 0.000 0.440 228 I N -1.033 119.614 120.570 0.129 0.000 2.127 228 I HA -0.264 3.905 4.170 -0.002 0.000 0.241 228 I C 2.584 178.857 176.117 0.260 0.000 1.075 228 I CA 1.950 63.344 61.300 0.157 0.000 1.334 228 I CB -0.293 37.812 38.000 0.177 0.000 1.040 228 I HN 0.503 nan 8.210 nan 0.000 0.405 229 Y N 1.884 122.274 120.300 0.150 0.000 2.114 229 Y HA -0.386 4.163 4.550 -0.003 0.000 0.282 229 Y C 2.806 178.789 175.900 0.137 0.000 1.165 229 Y CA 2.735 60.927 58.100 0.153 0.000 1.148 229 Y CB -0.721 37.787 38.460 0.081 0.000 0.972 229 Y HN 0.275 nan 8.280 nan 0.000 0.504 230 E N 0.442 120.766 120.200 0.207 0.000 2.118 230 E HA -0.181 4.167 4.350 -0.002 0.000 0.195 230 E C 2.049 178.648 176.600 -0.001 0.000 0.992 230 E CA 1.751 58.210 56.400 0.097 0.000 0.804 230 E CB -1.130 28.630 29.700 0.099 0.000 0.741 230 E HN 0.662 nan 8.360 nan 0.000 0.458 231 L N -1.353 119.858 121.223 -0.019 0.000 2.056 231 L HA -0.079 4.260 4.340 -0.002 0.000 0.207 231 L C 2.770 179.557 176.870 -0.139 0.000 1.078 231 L CA 1.387 56.169 54.840 -0.098 0.000 0.749 231 L CB -0.441 41.525 42.059 -0.154 0.000 0.901 231 L HN 0.343 nan 8.230 nan 0.000 0.433 232 Y N 0.796 121.017 120.300 -0.132 0.000 2.128 232 Y HA -0.318 4.230 4.550 -0.003 0.000 0.284 232 Y C 2.911 178.691 175.900 -0.200 0.000 1.154 232 Y CA 2.150 60.148 58.100 -0.170 0.000 1.149 232 Y CB -0.827 37.497 38.460 -0.227 0.000 0.976 232 Y HN 0.140 nan 8.280 nan 0.000 0.505 233 K N 0.217 120.540 120.400 -0.129 0.000 2.283 233 K HA 0.163 4.482 4.320 -0.002 0.000 0.202 233 K C 2.016 178.579 176.600 -0.061 0.000 1.048 233 K CA 1.245 57.446 56.287 -0.143 0.000 0.948 233 K CB -1.262 31.114 32.500 -0.206 0.000 0.742 233 K HN 0.444 nan 8.250 nan 0.000 0.458 234 A N -0.837 121.952 122.820 -0.051 0.000 2.208 234 A HA 0.448 4.767 4.320 -0.002 0.000 0.209 234 A C 2.212 179.775 177.584 -0.036 0.000 1.161 234 A CA 1.169 53.184 52.037 -0.036 0.000 0.782 234 A CB -0.507 18.472 19.000 -0.035 0.000 0.816 234 A HN 1.510 nan 8.150 nan 0.000 0.477 235 G N -2.009 106.768 108.800 -0.038 0.000 2.184 235 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.264 235 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.264 235 G C 0.714 175.581 174.900 -0.056 0.000 0.975 235 G CA 1.082 46.163 45.100 -0.031 0.000 0.642 235 G HN 1.463 nan 8.290 nan 0.000 0.536 236 K N -0.014 120.338 120.400 -0.081 0.000 2.715 236 K HA 0.781 5.100 4.320 -0.002 0.000 0.248 236 K C 1.937 178.439 176.600 -0.164 0.000 1.276 236 K CA 1.243 57.471 56.287 -0.098 0.000 1.209 236 K CB -0.516 31.934 32.500 -0.084 0.000 1.509 236 K HN 1.721 nan 8.250 nan 0.000 0.261 237 V N -0.131 119.693 119.914 -0.150 0.000 2.626 237 V HA -0.230 3.888 4.120 -0.002 0.000 0.252 237 V C 1.889 177.869 176.094 -0.190 0.000 1.067 237 V CA 2.248 64.420 62.300 -0.214 0.000 1.081 237 V CB -0.252 31.531 31.823 -0.067 0.000 0.686 237 V HN 0.627 nan 8.190 nan 0.000 0.468 238 D N 0.451 120.782 120.400 -0.115 0.000 2.078 238 D HA -0.212 4.426 4.640 -0.002 0.000 0.193 238 D C 2.313 178.558 176.300 -0.093 0.000 0.990 238 D CA 1.914 55.866 54.000 -0.080 0.000 0.827 238 D CB -0.276 40.493 40.800 -0.053 0.000 0.975 238 D HN 0.857 nan 8.370 nan 0.000 0.451 239 Q N 0.599 120.337 119.800 -0.104 0.000 2.172 239 Q HA 0.041 4.379 4.340 -0.002 0.000 0.200 239 Q C 2.123 178.051 176.000 -0.121 0.000 0.964 239 Q CA 1.324 57.074 55.803 -0.089 0.000 0.855 239 Q CB -0.250 28.447 28.738 -0.070 0.000 0.918 239 Q HN 0.151 nan 8.270 nan 0.000 0.444 240 A N 1.840 124.516 122.820 -0.238 0.000 1.892 240 A HA -0.202 4.117 4.320 -0.002 0.000 0.218 240 A C 2.637 180.099 177.584 -0.202 0.000 1.188 240 A CA 3.251 55.058 52.037 -0.384 0.000 0.631 240 A CB -1.183 17.202 19.000 -1.026 0.000 0.822 240 A HN 0.560 nan 8.150 nan 0.000 0.447 241 M N -0.852 118.657 119.600 -0.152 0.000 2.132 241 M HA -0.028 4.450 4.480 -0.002 0.000 0.263 241 M C 2.024 178.360 176.300 0.059 0.000 1.065 241 M CA 2.758 58.095 55.300 0.062 0.000 1.122 241 M CB -1.455 31.180 32.600 0.057 0.000 1.365 241 M HN 0.629 nan 8.290 nan 0.000 0.411 242 E N 0.444 120.647 120.200 0.005 0.000 2.085 242 E HA -0.174 4.175 4.350 -0.002 0.000 0.194 242 E C 1.755 178.371 176.600 0.026 0.000 0.994 242 E CA 1.897 58.300 56.400 0.005 0.000 0.801 242 E CB -0.468 29.224 29.700 -0.013 0.000 0.743 242 E HN 0.633 nan 8.360 nan 0.000 0.453 243 L N 0.105 121.350 121.223 0.035 0.000 2.072 243 L HA -0.088 4.251 4.340 -0.002 0.000 0.205 243 L C 2.389 179.347 176.870 0.147 0.000 1.079 243 L CA 2.151 57.027 54.840 0.061 0.000 0.752 243 L CB -0.695 41.388 42.059 0.040 0.000 0.906 243 L HN 0.393 nan 8.230 nan 0.000 0.436 244 H N -0.763 118.346 119.070 0.065 0.000 2.353 244 H HA -0.216 4.339 4.556 -0.002 0.000 0.298 244 H C 2.433 177.810 175.328 0.083 0.000 1.103 244 H CA 1.611 57.730 56.048 0.118 0.000 1.293 244 H CB 0.236 30.111 29.762 0.189 0.000 1.372 244 H HN 0.265 nan 8.280 nan 0.000 0.501 245 R N 0.628 121.136 120.500 0.013 0.000 2.082 245 R HA -0.141 4.198 4.340 -0.002 0.000 0.234 245 R C 2.529 178.814 176.300 -0.025 0.000 1.136 245 R CA 1.958 58.014 56.100 -0.073 0.000 0.935 245 R CB -0.002 30.275 30.300 -0.037 0.000 0.842 245 R HN 0.369 nan 8.270 nan 0.000 0.430 246 K N -0.395 120.014 120.400 0.015 0.000 2.074 246 K HA -0.171 4.148 4.320 -0.002 0.000 0.209 246 K C 2.048 178.677 176.600 0.048 0.000 1.048 246 K CA 1.596 57.893 56.287 0.017 0.000 0.926 246 K CB -0.170 32.336 32.500 0.009 0.000 0.713 246 K HN 0.212 nan 8.250 nan 0.000 0.444 247 A N 1.320 124.208 122.820 0.113 0.000 1.929 247 A HA -0.010 4.309 4.320 -0.002 0.000 0.216 247 A C 2.354 179.994 177.584 0.093 0.000 1.176 247 A CA 1.521 53.689 52.037 0.219 0.000 0.628 247 A CB -0.488 18.714 19.000 0.337 0.000 0.816 247 A HN 0.322 nan 8.150 nan 0.000 0.444 248 A N -0.612 122.230 122.820 0.037 0.000 1.930 248 A HA 0.011 4.329 4.320 -0.002 0.000 0.217 248 A C 2.035 179.558 177.584 -0.102 0.000 1.175 248 A CA 1.585 53.584 52.037 -0.064 0.000 0.627 248 A CB -0.535 18.383 19.000 -0.136 0.000 0.815 248 A HN 0.418 nan 8.150 nan 0.000 0.443 249 L N -0.243 120.942 121.223 -0.063 0.000 2.012 249 L HA -0.150 4.189 4.340 -0.002 0.000 0.210 249 L C 2.841 179.681 176.870 -0.050 0.000 1.073 249 L CA 2.118 56.930 54.840 -0.047 0.000 0.748 249 L CB -0.816 41.230 42.059 -0.021 0.000 0.891 249 L HN 0.385 nan 8.230 nan 0.000 0.431 250 A N -1.691 121.107 122.820 -0.036 0.000 2.015 250 A HA -0.200 4.118 4.320 -0.002 0.000 0.219 250 A C 2.262 179.730 177.584 -0.192 0.000 1.163 250 A CA 1.362 53.411 52.037 0.019 0.000 0.646 250 A CB -0.530 18.602 19.000 0.220 0.000 0.806 250 A HN 0.526 nan 8.150 nan 0.000 0.448 251 E N -0.123 119.749 120.200 -0.547 0.000 2.347 251 E HA -0.100 4.249 4.350 -0.002 0.000 0.196 251 E C 1.887 178.312 176.600 -0.292 0.000 1.008 251 E CA 0.645 56.563 56.400 -0.803 0.000 0.852 251 E CB -0.116 29.086 29.700 -0.830 0.000 0.783 251 E HN 0.589 nan 8.360 nan 0.000 0.505 252 S N 1.169 116.777 115.700 -0.153 0.000 2.411 252 S HA -0.200 4.268 4.470 -0.002 0.000 0.293 252 S C -1.571 173.017 174.600 -0.020 0.000 1.146 252 S CA 1.473 59.639 58.200 -0.058 0.000 1.337 252 S CB -1.458 61.730 63.200 -0.020 0.000 1.258 252 S HN 0.178 nan 8.310 nan 0.000 0.453 253 P HA 0.308 nan 4.420 nan 0.000 0.256 253 P C -0.191 177.141 177.300 0.053 0.000 1.189 253 P CA 0.759 63.892 63.100 0.054 0.000 0.808 253 P CB -0.684 31.080 31.700 0.107 0.000 0.793 258 I N 2.084 122.684 120.570 0.050 0.000 2.208 258 I HA -0.125 4.044 4.170 -0.002 0.000 0.245 258 I C 3.222 179.374 176.117 0.059 0.000 1.097 258 I CA 1.927 63.261 61.300 0.056 0.000 1.363 258 I CB -0.164 37.858 38.000 0.036 0.000 1.051 258 I HN 0.442 nan 8.210 nan 0.000 0.413 259 A N -0.104 122.745 122.820 0.049 0.000 1.933 259 A HA -0.197 4.122 4.320 -0.002 0.000 0.218 259 A C 2.371 180.010 177.584 0.091 0.000 1.175 259 A CA 2.391 54.464 52.037 0.060 0.000 0.628 259 A CB -0.986 18.040 19.000 0.043 0.000 0.814 259 A HN 0.399 nan 8.150 nan 0.000 0.444 260 T N -0.544 114.066 114.554 0.095 0.000 2.812 260 T HA -0.086 4.263 4.350 -0.002 0.000 0.264 260 T C 2.052 176.861 174.700 0.181 0.000 1.042 260 T CA 1.797 63.981 62.100 0.141 0.000 1.140 260 T CB -0.479 68.458 68.868 0.115 0.000 0.870 260 T HN 0.530 nan 8.240 nan 0.000 0.445 261 T N 2.327 116.966 114.554 0.142 0.000 2.652 261 T HA -0.101 4.247 4.350 -0.002 0.000 0.267 261 T C 2.018 176.767 174.700 0.082 0.000 1.039 261 T CA 1.157 63.341 62.100 0.139 0.000 1.153 261 T CB -0.225 68.722 68.868 0.133 0.000 0.863 261 T HN 0.421 nan 8.240 nan 0.000 0.428 262 K N 0.036 120.463 120.400 0.045 0.000 2.074 262 K HA -0.173 4.146 4.320 -0.002 0.000 0.209 262 K C 2.160 178.731 176.600 -0.048 0.000 1.048 262 K CA 1.665 57.923 56.287 -0.049 0.000 0.926 262 K CB -0.374 32.094 32.500 -0.052 0.000 0.713 262 K HN 0.432 nan 8.250 nan 0.000 0.444 263 Y N 1.274 121.541 120.300 -0.054 0.000 2.242 263 Y HA -0.148 4.401 4.550 -0.002 0.000 0.291 263 Y C 2.201 178.067 175.900 -0.056 0.000 1.137 263 Y CA 1.087 59.152 58.100 -0.059 0.000 1.181 263 Y CB -0.255 38.190 38.460 -0.025 0.000 0.989 263 Y HN 0.036 nan 8.280 nan 0.000 0.527 264 A N 0.654 123.458 122.820 -0.027 0.000 1.898 264 A HA -0.093 4.226 4.320 -0.002 0.000 0.216 264 A C 2.431 179.960 177.584 -0.091 0.000 1.181 264 A CA 1.818 53.856 52.037 0.001 0.000 0.620 264 A CB -1.503 17.639 19.000 0.238 0.000 0.819 264 A HN 0.590 nan 8.150 nan 0.000 0.442 265 A N -0.065 122.698 122.820 -0.096 0.000 1.940 265 A HA 0.124 4.442 4.320 -0.002 0.000 0.219 265 A C 2.492 179.964 177.584 -0.186 0.000 1.176 265 A CA 2.143 54.121 52.037 -0.098 0.000 0.631 265 A CB -1.017 17.928 19.000 -0.091 0.000 0.814 265 A HN 1.094 nan 8.150 nan 0.000 0.446 266 A N 0.434 123.071 122.820 -0.305 0.000 1.908 266 A HA -0.095 4.224 4.320 -0.002 0.000 0.218 266 A C 2.034 179.400 177.584 -0.364 0.000 1.181 266 A CA 1.703 53.549 52.037 -0.319 0.000 0.627 266 A CB -0.717 18.085 19.000 -0.329 0.000 0.818 266 A HN 1.068 nan 8.150 nan 0.000 0.445 267 I N -6.295 113.923 120.570 -0.587 0.000 3.860 267 I HA 0.323 4.492 4.170 -0.002 0.000 0.319 267 I C 1.475 177.166 176.117 -0.710 0.000 1.279 267 I CA 0.219 61.100 61.300 -0.698 0.000 1.220 267 I CB 0.122 37.555 38.000 -0.944 0.000 1.027 267 I HN 0.084 nan 8.210 nan 0.000 0.428 268 F N 1.521 121.366 119.950 -0.177 0.000 2.432 268 F HA 0.179 4.705 4.527 -0.002 0.000 0.247 268 F C 2.868 178.604 175.800 -0.107 0.000 0.972 268 F CA 0.977 58.905 58.000 -0.120 0.000 1.083 268 F CB -1.120 37.724 39.000 -0.260 0.000 1.285 268 F HN -0.016 nan 8.300 nan 0.000 0.693 269 S N 0.776 116.528 115.700 0.086 0.000 2.368 269 S HA -0.132 4.337 4.470 -0.002 0.000 0.225 269 S C 2.098 176.697 174.600 -0.001 0.000 1.030 269 S CA 1.033 59.270 58.200 0.062 0.000 0.999 269 S CB -1.138 62.159 63.200 0.162 0.000 0.844 269 S HN 0.308 nan 8.310 nan 0.000 0.459 270 A N 2.411 125.291 122.820 0.099 0.000 1.902 270 A HA -0.053 4.266 4.320 -0.002 0.000 0.217 270 A C 2.251 179.807 177.584 -0.047 0.000 1.181 270 A CA 1.725 53.825 52.037 0.106 0.000 0.623 270 A CB -0.771 18.286 19.000 0.095 0.000 0.818 270 A HN 0.607 nan 8.150 nan 0.000 0.443 271 K N -0.216 120.136 120.400 -0.082 0.000 2.063 271 K HA -0.122 4.196 4.320 -0.002 0.000 0.208 271 K C 2.091 178.616 176.600 -0.126 0.000 1.048 271 K CA 1.300 57.531 56.287 -0.094 0.000 0.928 271 K CB -0.342 32.102 32.500 -0.093 0.000 0.713 271 K HN 0.360 nan 8.250 nan 0.000 0.442 272 A N 0.764 123.484 122.820 -0.167 0.000 2.019 272 A HA -0.058 4.260 4.320 -0.002 0.000 0.219 272 A C 2.079 179.371 177.584 -0.485 0.000 1.164 272 A CA 1.691 53.578 52.037 -0.250 0.000 0.644 272 A CB -0.494 18.382 19.000 -0.207 0.000 0.805 272 A HN 0.465 nan 8.150 nan 0.000 0.449 273 A N -1.504 120.954 122.820 -0.603 0.000 2.238 273 A HA 0.421 4.740 4.320 -0.002 0.000 0.208 273 A C 1.659 179.126 177.584 -0.196 0.000 1.177 273 A CA 1.029 52.759 52.037 -0.512 0.000 0.804 273 A CB -1.053 17.721 19.000 -0.377 0.000 0.823 273 A HN 1.859 nan 8.150 nan 0.000 0.482 274 G N -0.438 108.270 108.800 -0.153 0.000 2.221 274 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.265 274 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.265 274 G C -0.037 174.809 174.900 -0.090 0.000 1.041 274 G CA 0.409 45.453 45.100 -0.093 0.000 0.807 274 G HN 0.500 nan 8.290 nan 0.000 0.502 275 I N 0.878 121.391 120.570 -0.096 0.000 2.304 275 I HA 0.247 4.416 4.170 -0.002 0.000 0.291 275 I C 0.816 176.896 176.117 -0.061 0.000 1.018 275 I CA -0.502 60.736 61.300 -0.103 0.000 1.260 275 I CB 0.883 38.800 38.000 -0.139 0.000 1.390 275 I HN 0.148 nan 8.210 nan 0.000 0.475 276 E N 5.757 125.923 120.200 -0.056 0.000 2.383 276 E HA 0.032 4.380 4.350 -0.002 0.000 0.264 276 E C -0.389 176.201 176.600 -0.016 0.000 1.050 276 E CA -0.162 56.217 56.400 -0.035 0.000 0.896 276 E CB 0.470 30.150 29.700 -0.033 0.000 0.982 276 E HN 0.536 nan 8.360 nan 0.000 0.424 277 D N 1.002 121.396 120.400 -0.011 0.000 2.751 277 D HA -0.250 4.388 4.640 -0.002 0.000 0.233 277 D C 0.741 177.054 176.300 0.021 0.000 1.149 277 D CA 0.854 54.856 54.000 0.004 0.000 0.682 277 D CB -1.370 39.437 40.800 0.011 0.000 1.068 277 D HN 0.586 nan 8.370 nan 0.000 0.429 278 A N 0.179 123.006 122.820 0.012 0.000 1.972 278 A HA -0.216 4.102 4.320 -0.002 0.000 0.219 278 A C 2.155 179.730 177.584 -0.015 0.000 1.169 278 A CA 2.002 54.067 52.037 0.047 0.000 0.635 278 A CB -0.251 18.759 19.000 0.016 0.000 0.810 278 A HN 0.439 nan 8.150 nan 0.000 0.446 279 E N -0.412 119.770 120.200 -0.030 0.000 2.110 279 E HA -0.190 4.159 4.350 -0.002 0.000 0.193 279 E C 2.114 178.735 176.600 0.034 0.000 0.988 279 E CA 1.506 57.905 56.400 -0.001 0.000 0.804 279 E CB -0.152 29.575 29.700 0.045 0.000 0.745 279 E HN 0.681 nan 8.360 nan 0.000 0.458 280 E N 1.291 121.513 120.200 0.036 0.000 2.107 280 E HA -0.156 4.193 4.350 -0.002 0.000 0.191 280 E C 1.760 178.397 176.600 0.060 0.000 0.982 280 E CA 1.367 57.796 56.400 0.048 0.000 0.809 280 E CB -0.491 29.235 29.700 0.043 0.000 0.756 280 E HN 0.266 nan 8.360 nan 0.000 0.459 281 K N -0.782 119.657 120.400 0.066 0.000 2.366 281 K HA 0.234 4.553 4.320 -0.002 0.000 0.198 281 K C 1.427 178.012 176.600 -0.026 0.000 1.044 281 K CA 0.596 56.946 56.287 0.105 0.000 0.973 281 K CB 0.201 32.854 32.500 0.256 0.000 0.767 281 K HN 0.273 nan 8.250 nan 0.000 0.475 282 L N 0.900 122.049 121.223 -0.123 0.000 2.872 282 L HA 0.180 4.518 4.340 -0.002 0.000 0.245 282 L C -0.071 176.777 176.870 -0.037 0.000 1.211 282 L CA -0.386 54.312 54.840 -0.237 0.000 1.013 282 L CB 0.210 42.011 42.059 -0.429 0.000 1.326 282 L HN -0.015 nan 8.230 nan 0.000 0.525 283 R N 1.593 122.124 120.500 0.051 0.000 2.698 283 R HA 0.077 4.415 4.340 -0.002 0.000 0.266 283 R C -2.089 174.300 176.300 0.148 0.000 1.026 283 R CA -1.450 54.704 56.100 0.090 0.000 1.102 283 R CB -0.136 30.213 30.300 0.081 0.000 0.978 283 R HN -0.102 nan 8.270 nan 0.000 0.436 284 P HA -0.058 nan 4.420 nan 0.000 0.268 284 P C -0.530 176.828 177.300 0.097 0.000 1.208 284 P CA 0.184 63.378 63.100 0.156 0.000 0.777 284 P CB 0.498 32.284 31.700 0.143 0.000 0.875 285 R N 1.910 122.408 120.500 -0.004 0.000 2.590 285 R HA 0.043 4.382 4.340 -0.002 0.000 0.274 285 R C 0.498 176.735 176.300 -0.106 0.000 1.061 285 R CA -0.139 55.750 56.100 -0.351 0.000 1.081 285 R CB 0.193 30.082 30.300 -0.686 0.000 0.984 285 R HN 0.398 nan 8.270 nan 0.000 0.448 286 K N 3.763 124.052 120.400 -0.185 0.000 2.569 286 K HA -0.089 4.229 4.320 -0.002 0.000 0.280 286 K C -1.498 174.944 176.600 -0.263 0.000 0.984 286 K CA -0.376 55.802 56.287 -0.181 0.000 1.064 286 K CB 0.484 32.887 32.500 -0.161 0.000 0.866 286 K HN 0.440 nan 8.250 nan 0.000 0.492 287 P HA 0.012 nan 4.420 nan 0.000 0.261 287 P C -0.918 176.144 177.300 -0.398 0.000 1.352 287 P CA 0.028 62.896 63.100 -0.387 0.000 0.891 287 P CB 0.254 31.725 31.700 -0.382 0.000 1.383 288 Y N 0.719 120.994 120.300 -0.041 0.000 2.397 288 Y HA 0.193 4.742 4.550 -0.002 0.000 0.335 288 Y C 1.153 177.040 175.900 -0.022 0.000 1.213 288 Y CA 0.073 58.158 58.100 -0.025 0.000 1.391 288 Y CB -0.043 38.408 38.460 -0.015 0.000 1.293 288 Y HN -0.124 nan 8.280 nan 0.000 0.557 289 D N 3.694 124.179 120.400 0.140 0.000 2.253 289 D HA 0.276 4.915 4.640 -0.002 0.000 0.249 289 D C -2.186 174.151 176.300 0.061 0.000 1.049 289 D CA -1.530 52.509 54.000 0.065 0.000 0.929 289 D CB 0.703 41.526 40.800 0.038 0.000 1.176 289 D HN 0.261 nan 8.370 nan 0.000 0.437 290 P HA 0.263 nan 4.420 nan 0.000 0.275 290 P C -2.597 174.692 177.300 -0.019 0.000 1.266 290 P CA -1.040 62.069 63.100 0.015 0.000 0.793 290 P CB -0.568 31.133 31.700 0.002 0.000 1.074 291 P HA 0.048 nan 4.420 nan 0.000 0.269 291 P C 0.216 177.442 177.300 -0.123 0.000 1.209 291 P CA 0.047 63.090 63.100 -0.095 0.000 0.776 291 P CB 0.038 31.637 31.700 -0.168 0.000 0.876 292 S N 1.361 117.008 115.700 -0.088 0.000 2.576 292 S HA 0.009 4.477 4.470 -0.002 0.000 0.272 292 S C 1.207 175.736 174.600 -0.118 0.000 1.352 292 S CA -0.319 57.833 58.200 -0.080 0.000 1.021 292 S CB 0.429 63.600 63.200 -0.048 0.000 0.887 292 S HN 0.392 nan 8.310 nan 0.000 0.542 293 E N 1.608 121.754 120.200 -0.091 0.000 2.097 293 E HA -0.188 4.161 4.350 -0.002 0.000 0.196 293 E C 2.400 178.957 176.600 -0.073 0.000 1.000 293 E CA 1.726 58.073 56.400 -0.089 0.000 0.804 293 E CB -1.044 28.627 29.700 -0.050 0.000 0.740 293 E HN 0.845 nan 8.360 nan 0.000 0.454 294 A N 1.320 124.112 122.820 -0.047 0.000 1.933 294 A HA -0.069 4.250 4.320 -0.002 0.000 0.218 294 A C 2.419 179.988 177.584 -0.025 0.000 1.175 294 A CA 2.020 54.042 52.037 -0.024 0.000 0.628 294 A CB -0.517 18.476 19.000 -0.013 0.000 0.814 294 A HN 0.272 nan 8.150 nan 0.000 0.444 295 A N -0.173 122.618 122.820 -0.048 0.000 1.933 295 A HA -0.149 4.170 4.320 -0.002 0.000 0.218 295 A C 2.110 179.656 177.584 -0.063 0.000 1.175 295 A CA 1.806 53.818 52.037 -0.042 0.000 0.628 295 A CB -0.384 18.583 19.000 -0.055 0.000 0.814 295 A HN 0.549 nan 8.150 nan 0.000 0.444 296 K N -0.914 119.377 120.400 -0.181 0.000 2.057 296 K HA -0.116 4.202 4.320 -0.002 0.000 0.206 296 K C 2.797 179.407 176.600 0.018 0.000 1.050 296 K CA 1.525 57.648 56.287 -0.274 0.000 0.935 296 K CB -0.372 31.797 32.500 -0.551 0.000 0.715 296 K HN 0.590 nan 8.250 nan 0.000 0.439 297 Q N 1.702 121.508 119.800 0.010 0.000 2.061 297 Q HA -0.259 4.080 4.340 -0.002 0.000 0.204 297 Q C 1.900 177.958 176.000 0.097 0.000 0.984 297 Q CA 2.093 57.932 55.803 0.061 0.000 0.846 297 Q CB -0.822 27.938 28.738 0.036 0.000 0.902 297 Q HN 0.537 nan 8.270 nan 0.000 0.421 298 E N -0.382 119.866 120.200 0.080 0.000 2.070 298 E HA -0.154 4.194 4.350 -0.002 0.000 0.197 298 E C 2.076 178.770 176.600 0.158 0.000 1.004 298 E CA 1.469 57.928 56.400 0.098 0.000 0.805 298 E CB -0.142 29.601 29.700 0.071 0.000 0.744 298 E HN 0.484 nan 8.360 nan 0.000 0.451 299 V N 1.181 121.218 119.914 0.206 0.000 2.287 299 V HA -0.308 3.811 4.120 -0.002 0.000 0.248 299 V C 2.402 178.722 176.094 0.377 0.000 1.053 299 V CA 2.259 64.750 62.300 0.318 0.000 1.027 299 V CB -0.546 31.530 31.823 0.421 0.000 0.646 299 V HN 0.286 nan 8.190 nan 0.000 0.447 300 R N 0.389 121.085 120.500 0.326 0.000 2.096 300 R HA -0.143 4.196 4.340 -0.002 0.000 0.235 300 R C 2.554 179.016 176.300 0.270 0.000 1.127 300 R CA 1.863 58.157 56.100 0.324 0.000 0.968 300 R CB -0.549 29.879 30.300 0.212 0.000 0.861 300 R HN 0.611 nan 8.270 nan 0.000 0.440 301 K N 0.850 121.366 120.400 0.192 0.000 2.007 301 K HA -0.023 4.296 4.320 -0.002 0.000 0.206 301 K C 2.052 178.736 176.600 0.139 0.000 1.047 301 K CA 1.559 57.931 56.287 0.142 0.000 0.937 301 K CB -1.008 31.553 32.500 0.102 0.000 0.718 301 K HN 0.024 nan 8.250 nan 0.000 0.438 302 V N 0.947 120.951 119.914 0.150 0.000 2.809 302 V HA -0.074 4.044 4.120 -0.002 0.000 0.256 302 V C 2.285 178.465 176.094 0.143 0.000 1.080 302 V CA 1.601 63.976 62.300 0.125 0.000 1.102 302 V CB -0.385 31.506 31.823 0.114 0.000 0.705 302 V HN 0.555 nan 8.190 nan 0.000 0.475 303 M N -1.128 118.599 119.600 0.211 0.000 2.371 303 M HA 0.218 4.697 4.480 -0.002 0.000 0.246 303 M C 2.057 178.369 176.300 0.021 0.000 1.103 303 M CA 0.575 55.984 55.300 0.181 0.000 1.010 303 M CB 0.049 32.846 32.600 0.328 0.000 1.457 303 M HN 0.307 nan 8.290 nan 0.000 0.486 304 A N 1.108 123.992 122.820 0.106 0.000 1.940 304 A HA -0.218 4.100 4.320 -0.002 0.000 0.219 304 A C 1.997 179.563 177.584 -0.029 0.000 1.176 304 A CA 2.085 54.173 52.037 0.086 0.000 0.631 304 A CB -0.553 18.518 19.000 0.119 0.000 0.814 304 A HN 0.576 nan 8.150 nan 0.000 0.446 305 E N -0.339 119.832 120.200 -0.048 0.000 2.047 305 E HA -0.116 4.233 4.350 -0.002 0.000 0.191 305 E C 1.824 178.317 176.600 -0.177 0.000 0.987 305 E CA 1.394 57.748 56.400 -0.077 0.000 0.799 305 E CB -0.102 29.572 29.700 -0.044 0.000 0.752 305 E HN 0.302 nan 8.360 nan 0.000 0.449 306 V N 1.325 121.071 119.914 -0.280 0.000 2.515 306 V HA -0.218 3.900 4.120 -0.002 0.000 0.250 306 V C 2.434 177.997 176.094 -0.885 0.000 1.058 306 V CA 1.529 63.520 62.300 -0.515 0.000 1.064 306 V CB -0.632 30.895 31.823 -0.495 0.000 0.675 306 V HN 0.432 nan 8.190 nan 0.000 0.461 307 A N 0.293 122.585 122.820 -0.879 0.000 1.908 307 A HA -0.192 4.126 4.320 -0.002 0.000 0.218 307 A C 2.433 179.881 177.584 -0.226 0.000 1.181 307 A CA 2.247 53.946 52.037 -0.565 0.000 0.627 307 A CB -0.767 18.119 19.000 -0.189 0.000 0.818 307 A HN 0.579 nan 8.150 nan 0.000 0.445 308 A N -0.401 122.323 122.820 -0.159 0.000 1.930 308 A HA -0.028 4.291 4.320 -0.002 0.000 0.217 308 A C 2.110 179.640 177.584 -0.089 0.000 1.175 308 A CA 1.420 53.412 52.037 -0.074 0.000 0.627 308 A CB -0.547 18.427 19.000 -0.044 0.000 0.815 308 A HN 0.506 nan 8.150 nan 0.000 0.443 309 I N -0.791 119.691 120.570 -0.147 0.000 2.252 309 I HA -0.230 3.939 4.170 -0.002 0.000 0.245 309 I C 2.532 178.586 176.117 -0.105 0.000 1.102 309 I CA 1.775 63.003 61.300 -0.120 0.000 1.385 309 I CB -0.209 37.709 38.000 -0.137 0.000 1.064 309 I HN 0.434 nan 8.210 nan 0.000 0.414 310 E N 1.422 121.523 120.200 -0.165 0.000 2.077 310 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 310 E C 2.119 178.730 176.600 0.019 0.000 0.989 310 E CA 1.550 57.915 56.400 -0.058 0.000 0.800 310 E CB -0.131 29.556 29.700 -0.023 0.000 0.746 310 E HN 0.413 nan 8.360 nan 0.000 0.452 311 A N 0.038 122.868 122.820 0.016 0.000 2.019 311 A HA -0.031 4.287 4.320 -0.002 0.000 0.219 311 A C 2.330 179.928 177.584 0.024 0.000 1.164 311 A CA 1.545 53.608 52.037 0.043 0.000 0.644 311 A CB -1.021 18.007 19.000 0.047 0.000 0.805 311 A HN 0.413 nan 8.150 nan 0.000 0.449 312 G N -0.779 108.022 108.800 0.001 0.000 2.464 312 G HA2 0.064 4.023 3.960 -0.002 0.000 0.217 312 G HA3 0.064 4.023 3.960 -0.002 0.000 0.217 312 G C 1.317 176.218 174.900 0.002 0.000 1.138 312 G CA 0.720 45.819 45.100 -0.001 0.000 0.793 312 G HN 0.441 nan 8.290 nan 0.000 0.539 313 L N 0.767 121.992 121.223 0.004 0.000 2.585 313 L HA 0.275 4.614 4.340 -0.002 0.000 0.226 313 L C 1.089 177.967 176.870 0.013 0.000 1.113 313 L CA 0.177 55.020 54.840 0.005 0.000 0.876 313 L CB 0.146 42.206 42.059 0.002 0.000 1.072 313 L HN 0.341 nan 8.230 nan 0.000 0.468 314 S N 0.000 115.718 115.700 0.030 0.000 2.498 314 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 314 S CA 0.000 58.225 58.200 0.042 0.000 1.107 314 S CB 0.000 63.239 63.200 0.066 0.000 0.593 314 S HN 0.000 nan 8.310 nan 0.000 0.517