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 3nw0_1_A DATA FIRST_RESID 9 DATA SEQUENCE GVMTDVHRRF LQLLMTHGVL EEWDVKRLQT HCYKVHXXNA TVDKLEDFIN DATA SEQUENCE NINSVLESLY IEIKRGVTED DGRPIYALVN LATTSISKMA TDFAENELDL DATA SEQUENCE FRKALELIID SETGFASSTN ILNLVDQLKG KKMRKKEAEQ VLQKFVQNKW DATA SEQUENCE LIEKEGEFTL HGRAILEMEQ YIRETYPDAV KICNICHSLL IQGQSCETCG DATA SEQUENCE IRMHLPCVAK YFQSNAEPRC PHCNDYWPHE IPKVFDPE 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 9 G C 0.000 174.824 174.900 -0.127 0.000 0.946 9 G CA 0.000 45.042 45.100 -0.096 0.000 0.502 10 V N -0.800 119.034 119.914 -0.133 0.000 2.420 10 V HA 0.563 4.686 4.120 0.004 0.000 0.274 10 V C 0.430 176.347 176.094 -0.295 0.000 1.003 10 V CA -0.083 62.123 62.300 -0.158 0.000 1.092 10 V CB 0.268 32.024 31.823 -0.111 0.000 1.002 10 V HN 0.724 nan 8.190 nan 0.000 0.473 11 M N 6.262 125.700 119.600 -0.270 0.000 2.367 11 M HA 0.661 5.143 4.480 0.004 0.000 0.339 11 M C 0.150 176.284 176.300 -0.276 0.000 1.177 11 M CA 0.465 55.541 55.300 -0.373 0.000 1.068 11 M CB 1.701 34.184 32.600 -0.195 0.000 1.602 11 M HN 0.936 nan 8.290 nan 0.000 0.457 12 T N 1.762 116.175 114.554 -0.236 0.000 2.930 12 T HA 0.356 4.708 4.350 0.004 0.000 0.290 12 T C 0.198 174.933 174.700 0.057 0.000 1.052 12 T CA -0.786 61.340 62.100 0.043 0.000 1.017 12 T CB 1.211 70.208 68.868 0.215 0.000 1.137 12 T HN 0.562 nan 8.240 nan 0.000 0.511 13 D N 0.969 121.314 120.400 -0.092 0.000 2.158 13 D HA -0.152 4.490 4.640 0.004 0.000 0.197 13 D C 2.392 178.635 176.300 -0.095 0.000 0.995 13 D CA 1.302 55.246 54.000 -0.093 0.000 0.846 13 D CB -0.578 40.156 40.800 -0.110 0.000 0.941 13 D HN 0.444 nan 8.370 nan 0.000 0.456 14 V N -0.879 118.899 119.914 -0.226 0.000 2.453 14 V HA -0.295 3.827 4.120 0.004 0.000 0.252 14 V C 1.768 177.771 176.094 -0.152 0.000 1.068 14 V CA 1.790 63.927 62.300 -0.271 0.000 1.070 14 V CB -0.992 30.467 31.823 -0.606 0.000 0.664 14 V HN 0.187 nan 8.190 nan 0.000 0.461 15 H N 0.872 119.903 119.070 -0.065 0.000 2.403 15 H HA 0.149 4.708 4.556 0.005 0.000 0.298 15 H C 2.515 177.874 175.328 0.052 0.000 1.059 15 H CA 1.839 57.870 56.048 -0.029 0.000 1.363 15 H CB -0.179 29.480 29.762 -0.172 0.000 1.410 15 H HN 0.406 nan 8.280 nan 0.000 0.528 16 R N 0.320 120.901 120.500 0.134 0.000 2.062 16 R HA -0.046 4.297 4.340 0.004 0.000 0.229 16 R C 2.270 178.612 176.300 0.070 0.000 1.128 16 R CA 1.211 57.359 56.100 0.081 0.000 0.960 16 R CB -0.173 30.150 30.300 0.038 0.000 0.855 16 R HN 0.142 nan 8.270 nan 0.000 0.432 17 R N 1.128 121.662 120.500 0.058 0.000 2.105 17 R HA -0.147 4.195 4.340 0.004 0.000 0.239 17 R C 1.924 178.249 176.300 0.041 0.000 1.135 17 R CA 1.348 57.468 56.100 0.033 0.000 0.967 17 R CB -0.672 29.643 30.300 0.025 0.000 0.861 17 R HN 0.240 nan 8.270 nan 0.000 0.442 18 F N 0.339 120.257 119.950 -0.055 0.000 2.069 18 F HA -0.168 4.362 4.527 0.005 0.000 0.298 18 F C 1.622 177.405 175.800 -0.029 0.000 1.113 18 F CA 1.704 59.676 58.000 -0.047 0.000 1.214 18 F CB -0.184 38.840 39.000 0.041 0.000 0.978 18 F HN 0.016 nan 8.300 nan 0.000 0.474 19 L N 0.124 121.369 121.223 0.037 0.000 2.017 19 L HA -0.263 4.080 4.340 0.004 0.000 0.208 19 L C 2.565 179.367 176.870 -0.112 0.000 1.073 19 L CA 1.581 56.381 54.840 -0.067 0.000 0.745 19 L CB -1.017 41.071 42.059 0.048 0.000 0.894 19 L HN 0.270 nan 8.230 nan 0.000 0.432 20 Q N -0.155 119.607 119.800 -0.063 0.000 2.152 20 Q HA -0.229 4.114 4.340 0.004 0.000 0.206 20 Q C 2.289 178.234 176.000 -0.091 0.000 0.985 20 Q CA 1.419 57.185 55.803 -0.062 0.000 0.863 20 Q CB -0.190 28.526 28.738 -0.038 0.000 0.904 20 Q HN 0.553 nan 8.270 nan 0.000 0.422 21 L N -0.195 120.945 121.223 -0.138 0.000 2.071 21 L HA -0.124 4.218 4.340 0.004 0.000 0.201 21 L C 2.231 179.037 176.870 -0.106 0.000 1.076 21 L CA 0.198 54.972 54.840 -0.111 0.000 0.755 21 L CB -0.422 41.528 42.059 -0.182 0.000 0.915 21 L HN 0.224 nan 8.230 nan 0.000 0.445 22 L N -0.317 120.696 121.223 -0.349 0.000 2.283 22 L HA -0.266 4.077 4.340 0.004 0.000 0.217 22 L C 2.139 178.919 176.870 -0.151 0.000 1.104 22 L CA 1.879 56.508 54.840 -0.351 0.000 0.772 22 L CB -0.392 41.308 42.059 -0.598 0.000 0.899 22 L HN 0.254 nan 8.230 nan 0.000 0.439 23 M N -2.268 117.265 119.600 -0.112 0.000 2.556 23 M HA -0.048 4.435 4.480 0.004 0.000 0.264 23 M C 2.100 178.359 176.300 -0.069 0.000 1.163 23 M CA 1.254 56.510 55.300 -0.072 0.000 1.186 23 M CB -0.256 32.309 32.600 -0.057 0.000 1.321 23 M HN 0.442 nan 8.290 nan 0.000 0.485 24 T N -1.520 112.987 114.554 -0.078 0.000 2.720 24 T HA -0.149 4.204 4.350 0.004 0.000 0.268 24 T C 0.550 175.129 174.700 -0.201 0.000 1.037 24 T CA 1.088 63.109 62.100 -0.131 0.000 1.144 24 T CB -0.791 67.985 68.868 -0.154 0.000 0.864 24 T HN 0.301 nan 8.240 nan 0.000 0.444 25 H N 0.353 119.342 119.070 -0.135 0.000 2.683 25 H HA 0.525 5.083 4.556 0.004 0.000 0.339 25 H C 1.614 176.839 175.328 -0.171 0.000 1.081 25 H CA 0.471 56.433 56.048 -0.144 0.000 1.432 25 H CB 1.081 30.752 29.762 -0.152 0.000 1.462 25 H HN 0.299 nan 8.280 nan 0.000 0.557 26 G N 2.059 110.791 108.800 -0.114 0.000 2.394 26 G HA2 0.021 3.983 3.960 0.004 0.000 0.215 26 G HA3 0.021 3.983 3.960 0.004 0.000 0.215 26 G C 0.029 174.814 174.900 -0.191 0.000 1.165 26 G CA 1.106 46.059 45.100 -0.245 0.000 0.784 26 G HN 0.507 nan 8.290 nan 0.000 0.535 27 V N -0.566 119.265 119.914 -0.138 0.000 3.147 27 V HA 0.679 4.802 4.120 0.004 0.000 0.299 27 V C -1.855 174.221 176.094 -0.029 0.000 1.302 27 V CA -0.986 61.255 62.300 -0.098 0.000 1.015 27 V CB 2.205 33.918 31.823 -0.183 0.000 1.086 27 V HN 0.123 nan 8.190 nan 0.000 0.437 28 L N 3.734 124.972 121.223 0.024 0.000 2.445 28 L HA 0.620 4.963 4.340 0.004 0.000 0.262 28 L C -0.322 176.644 176.870 0.160 0.000 0.974 28 L CA -0.717 54.141 54.840 0.029 0.000 0.822 28 L CB 2.434 44.441 42.059 -0.087 0.000 1.339 28 L HN 0.670 nan 8.230 nan 0.000 0.409 29 E N 0.865 121.166 120.200 0.168 0.000 2.371 29 E HA 0.035 4.388 4.350 0.004 0.000 0.257 29 E C 0.365 177.170 176.600 0.341 0.000 1.134 29 E CA -0.264 56.297 56.400 0.267 0.000 0.919 29 E CB 1.438 31.344 29.700 0.344 0.000 1.025 29 E HN 0.570 nan 8.360 nan 0.000 0.438 30 E N 1.861 122.317 120.200 0.427 0.000 2.033 30 E HA -0.221 4.131 4.350 0.004 0.000 0.199 30 E C 1.770 178.547 176.600 0.295 0.000 1.011 30 E CA 1.961 58.632 56.400 0.451 0.000 0.815 30 E CB -0.118 29.850 29.700 0.446 0.000 0.755 30 E HN 0.769 nan 8.360 nan 0.000 0.451 31 W N 1.491 122.861 121.300 0.117 0.000 2.363 31 W HA -0.156 4.507 4.660 0.005 0.000 0.296 31 W C 1.029 177.573 176.519 0.042 0.000 1.212 31 W CA 1.036 58.425 57.345 0.073 0.000 1.260 31 W CB -0.855 28.655 29.460 0.082 0.000 1.131 31 W HN 0.025 nan 8.180 nan 0.000 0.530 32 D N 1.430 121.441 120.400 -0.648 0.000 2.219 32 D HA -0.142 4.500 4.640 0.004 0.000 0.205 32 D C 2.459 178.548 176.300 -0.353 0.000 0.970 32 D CA 2.282 55.842 54.000 -0.734 0.000 0.851 32 D CB -0.127 40.358 40.800 -0.526 0.000 0.943 32 D HN 0.291 nan 8.370 nan 0.000 0.488 33 V N -0.792 119.021 119.914 -0.167 0.000 2.788 33 V HA 0.006 4.128 4.120 0.004 0.000 0.251 33 V C 2.125 178.184 176.094 -0.058 0.000 1.068 33 V CA 1.133 63.395 62.300 -0.063 0.000 1.090 33 V CB -0.206 31.594 31.823 -0.038 0.000 0.710 33 V HN -0.117 nan 8.190 nan 0.000 0.467 34 K N 0.289 120.630 120.400 -0.097 0.000 2.062 34 K HA -0.001 4.321 4.320 0.004 0.000 0.205 34 K C 2.453 178.988 176.600 -0.109 0.000 1.051 34 K CA 1.066 57.291 56.287 -0.102 0.000 0.941 34 K CB -0.197 32.281 32.500 -0.036 0.000 0.719 34 K HN 0.388 nan 8.250 nan 0.000 0.440 35 R N 0.584 120.987 120.500 -0.162 0.000 2.117 35 R HA -0.172 4.170 4.340 0.004 0.000 0.243 35 R C 2.341 178.572 176.300 -0.115 0.000 1.143 35 R CA 1.512 57.501 56.100 -0.186 0.000 0.968 35 R CB -0.514 29.537 30.300 -0.416 0.000 0.863 35 R HN 0.325 nan 8.270 nan 0.000 0.444 36 L N 0.887 122.028 121.223 -0.136 0.000 1.973 36 L HA -0.239 4.103 4.340 0.004 0.000 0.208 36 L C 2.821 179.684 176.870 -0.012 0.000 1.073 36 L CA 1.556 56.351 54.840 -0.075 0.000 0.746 36 L CB -0.512 41.510 42.059 -0.061 0.000 0.891 36 L HN 0.290 nan 8.230 nan 0.000 0.433 37 Q N -0.844 118.907 119.800 -0.083 0.000 2.062 37 Q HA -0.316 4.027 4.340 0.004 0.000 0.209 37 Q C 2.032 177.877 176.000 -0.257 0.000 0.996 37 Q CA 2.954 58.508 55.803 -0.415 0.000 0.859 37 Q CB -0.393 27.894 28.738 -0.753 0.000 0.920 37 Q HN 0.471 nan 8.270 nan 0.000 0.415 38 T N 0.313 114.802 114.554 -0.108 0.000 2.720 38 T HA -0.223 4.129 4.350 0.004 0.000 0.268 38 T C 1.699 176.449 174.700 0.082 0.000 1.037 38 T CA 1.564 63.675 62.100 0.017 0.000 1.144 38 T CB -0.521 68.337 68.868 -0.016 0.000 0.864 38 T HN 0.502 nan 8.240 nan 0.000 0.444 39 H N 0.476 119.514 119.070 -0.052 0.000 2.321 39 H HA -0.105 4.452 4.556 0.001 0.000 0.295 39 H C 2.381 177.698 175.328 -0.019 0.000 1.102 39 H CA 2.082 58.110 56.048 -0.033 0.000 1.266 39 H CB -0.955 28.777 29.762 -0.050 0.000 1.363 39 H HN 0.453 nan 8.280 nan 0.000 0.492 40 C N 0.140 119.592 119.300 0.254 0.000 2.440 40 C HA -0.099 4.363 4.460 0.004 0.000 0.278 40 C C 2.732 177.746 174.990 0.040 0.000 1.295 40 C CA 0.716 59.811 59.018 0.130 0.000 1.738 40 C CB -1.534 26.160 27.740 -0.076 0.000 1.987 40 C HN 0.575 nan 8.230 nan 0.000 0.492 41 Y N 1.146 121.457 120.300 0.019 0.000 2.145 41 Y HA -0.192 4.361 4.550 0.004 0.000 0.286 41 Y C 2.605 178.530 175.900 0.042 0.000 1.145 41 Y CA 1.422 59.536 58.100 0.023 0.000 1.148 41 Y CB -0.203 38.219 38.460 -0.064 0.000 0.981 41 Y HN 0.284 nan 8.280 nan 0.000 0.507 42 K N -0.638 119.856 120.400 0.158 0.000 2.211 42 K HA -0.116 4.206 4.320 0.004 0.000 0.203 42 K C 1.807 178.416 176.600 0.015 0.000 1.050 42 K CA 1.217 57.532 56.287 0.047 0.000 0.945 42 K CB -0.162 32.321 32.500 -0.028 0.000 0.732 42 K HN 0.156 nan 8.250 nan 0.000 0.451 43 V N 0.411 120.344 119.914 0.033 0.000 2.878 43 V HA -0.099 4.024 4.120 0.004 0.000 0.250 43 V C 1.254 177.410 176.094 0.104 0.000 1.075 43 V CA 0.684 63.005 62.300 0.036 0.000 1.096 43 V CB -0.422 31.446 31.823 0.076 0.000 0.724 43 V HN 0.319 nan 8.190 nan 0.000 0.467 48 A N -0.372 122.441 122.820 -0.011 0.000 2.414 48 A HA 0.847 5.170 4.320 0.004 0.000 0.278 48 A C 0.124 177.597 177.584 -0.185 0.000 1.228 48 A CA -0.572 51.422 52.037 -0.072 0.000 0.857 48 A CB 0.653 19.633 19.000 -0.032 0.000 1.389 48 A HN 0.201 nan 8.150 nan 0.000 0.452 49 T N -0.014 114.430 114.554 -0.184 0.000 2.930 49 T HA 0.386 4.738 4.350 0.004 0.000 0.306 49 T C -0.073 174.377 174.700 -0.417 0.000 1.045 49 T CA 0.427 62.396 62.100 -0.219 0.000 1.134 49 T CB -0.314 68.475 68.868 -0.132 0.000 0.961 49 T HN 1.828 nan 8.240 nan 0.000 0.545 50 V N 3.227 122.903 119.914 -0.396 0.000 2.294 50 V HA 0.459 4.581 4.120 0.004 0.000 0.272 50 V C -0.135 175.802 176.094 -0.261 0.000 1.027 50 V CA -1.263 60.714 62.300 -0.540 0.000 0.823 50 V CB 0.008 31.591 31.823 -0.401 0.000 1.030 50 V HN 0.993 nan 8.190 nan 0.000 0.457 51 D N 3.608 123.903 120.400 -0.175 0.000 2.515 51 D HA -0.050 4.592 4.640 0.004 0.000 0.230 51 D C 0.315 176.604 176.300 -0.018 0.000 1.181 51 D CA 0.040 54.028 54.000 -0.020 0.000 0.875 51 D CB 0.545 41.421 40.800 0.127 0.000 1.213 51 D HN 0.564 nan 8.370 nan 0.000 0.478 52 K N 1.227 121.633 120.400 0.009 0.000 2.430 52 K HA -0.040 4.283 4.320 0.004 0.000 0.280 52 K C 1.024 177.644 176.600 0.033 0.000 1.063 52 K CA -0.221 56.073 56.287 0.011 0.000 1.071 52 K CB 0.223 32.738 32.500 0.026 0.000 0.899 52 K HN 0.599 nan 8.250 nan 0.000 0.473 53 L N 4.897 126.112 121.223 -0.014 0.000 2.123 53 L HA -0.280 4.063 4.340 0.004 0.000 0.217 53 L C 2.050 178.952 176.870 0.054 0.000 1.081 53 L CA 2.443 57.264 54.840 -0.031 0.000 0.772 53 L CB -0.373 41.636 42.059 -0.083 0.000 0.890 53 L HN 0.891 nan 8.230 nan 0.000 0.437 54 E N -1.001 119.232 120.200 0.056 0.000 2.051 54 E HA -0.261 4.091 4.350 0.004 0.000 0.192 54 E C 1.723 178.371 176.600 0.080 0.000 0.991 54 E CA 1.582 58.027 56.400 0.075 0.000 0.799 54 E CB -0.104 29.642 29.700 0.076 0.000 0.748 54 E HN 0.615 nan 8.360 nan 0.000 0.449 55 D N -0.194 120.257 120.400 0.085 0.000 2.117 55 D HA -0.130 4.512 4.640 0.004 0.000 0.198 55 D C 1.592 177.956 176.300 0.107 0.000 0.982 55 D CA 0.685 54.733 54.000 0.081 0.000 0.828 55 D CB -0.436 40.409 40.800 0.075 0.000 0.967 55 D HN 0.205 nan 8.370 nan 0.000 0.464 56 F N 1.262 121.196 119.950 -0.028 0.000 2.043 56 F HA -0.267 4.263 4.527 0.004 0.000 0.297 56 F C 2.164 177.922 175.800 -0.070 0.000 1.118 56 F CA 1.552 59.522 58.000 -0.050 0.000 1.202 56 F CB -0.206 38.707 39.000 -0.144 0.000 0.965 56 F HN -0.093 nan 8.300 nan 0.000 0.482 57 I N 0.546 121.116 120.570 0.001 0.000 2.069 57 I HA -0.424 3.749 4.170 0.004 0.000 0.237 57 I C 2.264 178.335 176.117 -0.077 0.000 1.053 57 I CA 1.988 63.239 61.300 -0.083 0.000 1.311 57 I CB -0.972 37.044 38.000 0.027 0.000 1.030 57 I HN 0.302 nan 8.210 nan 0.000 0.398 58 N N 0.996 119.687 118.700 -0.015 0.000 2.089 58 N HA -0.308 4.435 4.740 0.004 0.000 0.198 58 N C 1.643 177.120 175.510 -0.054 0.000 1.017 58 N CA 2.091 55.133 53.050 -0.014 0.000 0.880 58 N CB -0.624 37.867 38.487 0.007 0.000 1.042 58 N HN 0.423 nan 8.380 nan 0.000 0.446 59 N N 1.875 120.525 118.700 -0.083 0.000 2.005 59 N HA -0.168 4.574 4.740 0.004 0.000 0.199 59 N C 1.797 177.217 175.510 -0.150 0.000 1.054 59 N CA 1.569 54.549 53.050 -0.118 0.000 0.864 59 N CB -0.655 37.752 38.487 -0.133 0.000 1.063 59 N HN 0.261 nan 8.380 nan 0.000 0.428 60 I N 0.283 120.730 120.570 -0.205 0.000 2.087 60 I HA -0.343 3.829 4.170 0.004 0.000 0.240 60 I C 1.953 178.016 176.117 -0.091 0.000 1.054 60 I CA 1.471 62.673 61.300 -0.164 0.000 1.311 60 I CB -0.790 37.101 38.000 -0.181 0.000 1.024 60 I HN 0.226 nan 8.210 nan 0.000 0.402 61 N N 0.529 119.192 118.700 -0.061 0.000 2.242 61 N HA -0.214 4.528 4.740 0.004 0.000 0.191 61 N C 1.980 177.458 175.510 -0.054 0.000 1.005 61 N CA 1.843 54.876 53.050 -0.029 0.000 0.877 61 N CB -0.316 38.169 38.487 -0.003 0.000 0.983 61 N HN 0.447 nan 8.380 nan 0.000 0.439 62 S N -0.647 115.011 115.700 -0.070 0.000 2.425 62 S HA 0.002 4.475 4.470 0.004 0.000 0.225 62 S C 1.899 176.446 174.600 -0.089 0.000 1.024 62 S CA 0.795 58.949 58.200 -0.077 0.000 0.951 62 S CB -0.278 62.880 63.200 -0.071 0.000 0.796 62 S HN 0.155 nan 8.310 nan 0.000 0.498 63 V N 1.148 121.005 119.914 -0.096 0.000 3.041 63 V HA 0.234 4.356 4.120 0.004 0.000 0.260 63 V C 1.800 177.847 176.094 -0.079 0.000 1.105 63 V CA 1.204 63.449 62.300 -0.092 0.000 1.125 63 V CB -0.606 31.152 31.823 -0.108 0.000 0.730 63 V HN 0.586 nan 8.190 nan 0.000 0.479 64 L N -0.219 120.961 121.223 -0.073 0.000 2.313 64 L HA -0.006 4.336 4.340 0.004 0.000 0.214 64 L C 2.521 179.326 176.870 -0.108 0.000 1.119 64 L CA 1.258 56.062 54.840 -0.060 0.000 0.809 64 L CB -0.509 41.532 42.059 -0.030 0.000 0.933 64 L HN 0.362 nan 8.230 nan 0.000 0.449 65 E N 0.407 120.512 120.200 -0.160 0.000 2.164 65 E HA -0.293 4.059 4.350 0.004 0.000 0.206 65 E C 2.117 178.395 176.600 -0.537 0.000 1.032 65 E CA 2.030 58.246 56.400 -0.306 0.000 0.832 65 E CB -0.126 29.418 29.700 -0.260 0.000 0.742 65 E HN 0.535 nan 8.360 nan 0.000 0.460 66 S N 0.000 115.525 115.700 -0.293 0.000 2.515 66 S HA -0.026 4.447 4.470 0.004 0.000 0.231 66 S C 1.686 176.350 174.600 0.106 0.000 0.987 66 S CA 0.538 58.648 58.200 -0.151 0.000 0.936 66 S CB -0.026 63.162 63.200 -0.019 0.000 0.766 66 S HN 0.178 nan 8.310 nan 0.000 0.528 67 L N -1.086 120.166 121.223 0.049 0.000 2.616 67 L HA 0.343 4.685 4.340 0.004 0.000 0.229 67 L C -0.121 176.929 176.870 0.300 0.000 1.110 67 L CA -0.254 54.694 54.840 0.180 0.000 0.884 67 L CB -0.555 41.550 42.059 0.076 0.000 1.115 67 L HN 0.192 nan 8.230 nan 0.000 0.481 68 Y N 0.296 120.602 120.300 0.009 0.000 3.491 68 Y HA -0.235 4.317 4.550 0.004 0.000 0.215 68 Y C 0.252 176.164 175.900 0.020 0.000 1.219 68 Y CA 0.273 58.382 58.100 0.014 0.000 1.485 68 Y CB -1.978 36.490 38.460 0.013 0.000 1.450 68 Y HN 0.293 nan 8.280 nan 0.000 0.603 69 I N -1.539 119.083 120.570 0.087 0.000 2.828 69 I HA 0.825 4.997 4.170 0.004 0.000 0.302 69 I C -0.417 175.724 176.117 0.041 0.000 1.101 69 I CA -1.203 60.140 61.300 0.072 0.000 1.031 69 I CB 2.580 40.622 38.000 0.071 0.000 1.231 69 I HN 0.119 nan 8.210 nan 0.000 0.427 70 E N 5.031 125.263 120.200 0.053 0.000 2.343 70 E HA 0.487 4.839 4.350 0.004 0.000 0.278 70 E C -1.394 175.254 176.600 0.080 0.000 0.910 70 E CA -0.944 55.488 56.400 0.053 0.000 0.757 70 E CB 2.361 32.090 29.700 0.048 0.000 1.218 70 E HN 0.694 nan 8.360 nan 0.000 0.435 71 I N 2.641 123.271 120.570 0.100 0.000 2.671 71 I HA 0.055 4.227 4.170 0.004 0.000 0.285 71 I C 0.343 176.565 176.117 0.175 0.000 1.148 71 I CA 0.328 61.720 61.300 0.154 0.000 1.386 71 I CB -0.103 38.017 38.000 0.200 0.000 1.406 71 I HN 0.430 nan 8.210 nan 0.000 0.540 72 K N 6.754 127.251 120.400 0.163 0.000 2.164 72 K HA 0.412 4.735 4.320 0.004 0.000 0.258 72 K C -0.353 176.296 176.600 0.082 0.000 0.951 72 K CA -0.870 55.487 56.287 0.116 0.000 0.844 72 K CB 1.536 34.077 32.500 0.067 0.000 1.099 72 K HN 0.463 nan 8.250 nan 0.000 0.435 73 R N 2.008 122.494 120.500 -0.023 0.000 2.407 73 R HA 0.468 4.810 4.340 0.004 0.000 0.303 73 R C -0.707 175.439 176.300 -0.256 0.000 0.981 73 R CA -0.193 55.679 56.100 -0.379 0.000 0.905 73 R CB 1.433 31.532 30.300 -0.334 0.000 1.099 73 R HN 0.896 nan 8.270 nan 0.000 0.459 74 G N 0.875 109.486 108.800 -0.315 0.000 3.022 74 G HA2 0.572 4.534 3.960 0.004 0.000 0.284 74 G HA3 0.572 4.534 3.960 0.004 0.000 0.284 74 G C -1.639 173.137 174.900 -0.207 0.000 1.375 74 G CA -0.368 44.622 45.100 -0.183 0.000 0.902 74 G HN 0.501 nan 8.290 nan 0.000 0.538 75 V N -0.280 119.542 119.914 -0.153 0.000 2.891 75 V HA 0.731 4.853 4.120 0.004 0.000 0.304 75 V C 0.120 176.133 176.094 -0.136 0.000 1.171 75 V CA 0.204 62.402 62.300 -0.171 0.000 0.943 75 V CB 1.571 33.289 31.823 -0.176 0.000 1.037 75 V HN 1.504 nan 8.190 nan 0.000 0.427 76 T N 1.905 116.378 114.554 -0.135 0.000 2.860 76 T HA 0.378 4.731 4.350 0.004 0.000 0.299 76 T C 0.619 175.288 174.700 -0.051 0.000 1.045 76 T CA 0.273 62.327 62.100 -0.076 0.000 1.071 76 T CB 1.196 70.016 68.868 -0.079 0.000 0.985 76 T HN 0.846 nan 8.240 nan 0.000 0.537 77 E N 0.451 120.654 120.200 0.004 0.000 2.474 77 E HA 0.007 4.360 4.350 0.004 0.000 0.194 77 E C 0.954 177.606 176.600 0.087 0.000 1.041 77 E CA 0.707 57.147 56.400 0.067 0.000 0.874 77 E CB 0.216 29.983 29.700 0.112 0.000 0.914 77 E HN 0.909 nan 8.360 nan 0.000 0.498 78 D N 0.001 120.437 120.400 0.059 0.000 2.379 78 D HA -0.101 4.542 4.640 0.004 0.000 0.218 78 D C 1.119 177.464 176.300 0.075 0.000 1.006 78 D CA 0.729 54.779 54.000 0.084 0.000 0.893 78 D CB 0.260 41.111 40.800 0.085 0.000 1.019 78 D HN 0.039 nan 8.370 nan 0.000 0.503 79 D N -1.548 118.879 120.400 0.046 0.000 2.557 79 D HA 0.098 4.740 4.640 0.004 0.000 0.317 79 D C 1.335 177.651 176.300 0.025 0.000 1.403 79 D CA 0.205 54.254 54.000 0.081 0.000 0.886 79 D CB -0.374 40.506 40.800 0.134 0.000 1.363 79 D HN 0.287 nan 8.370 nan 0.000 0.458 80 G N 1.819 110.569 108.800 -0.084 0.000 2.198 80 G HA2 -0.352 3.610 3.960 0.004 0.000 0.260 80 G HA3 -0.352 3.610 3.960 0.004 0.000 0.260 80 G C 0.129 174.715 174.900 -0.524 0.000 1.025 80 G CA 0.160 45.150 45.100 -0.183 0.000 0.769 80 G HN 0.449 nan 8.290 nan 0.000 0.507 81 R N 0.207 120.298 120.500 -0.683 0.000 2.623 81 R HA 0.297 4.639 4.340 0.004 0.000 0.271 81 R C -2.433 173.584 176.300 -0.472 0.000 1.043 81 R CA -1.183 54.348 56.100 -0.948 0.000 1.083 81 R CB 0.328 30.328 30.300 -0.499 0.000 0.974 81 R HN 0.129 nan 8.270 nan 0.000 0.436 82 P HA 0.117 nan 4.420 nan 0.000 0.282 82 P C -0.497 176.711 177.300 -0.153 0.000 1.262 82 P CA 0.032 62.998 63.100 -0.222 0.000 0.773 82 P CB 0.525 32.171 31.700 -0.090 0.000 0.879 83 I N 0.350 120.778 120.570 -0.238 0.000 2.910 83 I HA 0.652 4.824 4.170 0.004 0.000 0.310 83 I C -1.090 174.815 176.117 -0.353 0.000 1.043 83 I CA -1.329 59.898 61.300 -0.120 0.000 1.053 83 I CB 1.986 39.973 38.000 -0.023 0.000 1.242 83 I HN 0.161 nan 8.210 nan 0.000 0.452 84 Y N 1.782 122.096 120.300 0.022 0.000 2.386 84 Y HA 0.788 5.341 4.550 0.004 0.000 0.334 84 Y C -0.030 175.866 175.900 -0.006 0.000 1.002 84 Y CA -0.592 57.525 58.100 0.029 0.000 1.068 84 Y CB 2.150 40.650 38.460 0.066 0.000 1.203 84 Y HN 0.882 nan 8.280 nan 0.000 0.443 85 A N 2.787 125.679 122.820 0.119 0.000 2.430 85 A HA 0.760 5.082 4.320 0.004 0.000 0.300 85 A C -1.781 175.844 177.584 0.068 0.000 1.124 85 A CA -0.913 51.153 52.037 0.047 0.000 0.766 85 A CB 1.596 20.591 19.000 -0.008 0.000 1.328 85 A HN 0.796 nan 8.150 nan 0.000 0.424 86 L N 2.085 123.329 121.223 0.035 0.000 2.268 86 L HA 0.483 4.826 4.340 0.004 0.000 0.289 86 L C -1.150 175.757 176.870 0.062 0.000 1.064 86 L CA -0.283 54.586 54.840 0.049 0.000 0.824 86 L CB 0.676 42.749 42.059 0.023 0.000 1.202 86 L HN 0.493 nan 8.230 nan 0.000 0.433 87 V N 4.596 124.554 119.914 0.073 0.000 2.715 87 V HA 0.374 4.496 4.120 0.004 0.000 0.310 87 V C 0.095 176.235 176.094 0.077 0.000 1.054 87 V CA -0.941 61.407 62.300 0.080 0.000 0.928 87 V CB 2.297 34.168 31.823 0.080 0.000 1.007 87 V HN 0.640 nan 8.190 nan 0.000 0.437 88 N N 2.228 120.976 118.700 0.079 0.000 2.514 88 N HA 0.207 4.949 4.740 0.004 0.000 0.277 88 N C 0.420 175.982 175.510 0.086 0.000 1.126 88 N CA -0.304 52.794 53.050 0.080 0.000 0.978 88 N CB 1.667 40.195 38.487 0.068 0.000 1.106 88 N HN 0.432 nan 8.380 nan 0.000 0.461 89 L N 2.005 123.289 121.223 0.103 0.000 2.270 89 L HA 0.198 4.540 4.340 0.004 0.000 0.210 89 L C 1.027 177.957 176.870 0.100 0.000 1.104 89 L CA 0.492 55.396 54.840 0.106 0.000 0.804 89 L CB -1.356 40.780 42.059 0.128 0.000 0.937 89 L HN 0.570 nan 8.230 nan 0.000 0.450 90 A N -0.606 122.271 122.820 0.096 0.000 2.546 90 A HA 0.116 4.438 4.320 0.004 0.000 0.243 90 A C 1.710 179.332 177.584 0.063 0.000 1.063 90 A CA 0.907 52.979 52.037 0.059 0.000 0.757 90 A CB -0.085 18.935 19.000 0.035 0.000 0.991 90 A HN 0.387 nan 8.150 nan 0.000 0.503 91 T N 1.247 115.836 114.554 0.058 0.000 2.746 91 T HA -0.131 4.221 4.350 0.004 0.000 0.267 91 T C 1.176 175.947 174.700 0.119 0.000 1.039 91 T CA 2.069 64.216 62.100 0.078 0.000 1.142 91 T CB -0.756 68.146 68.868 0.057 0.000 0.866 91 T HN 0.974 nan 8.240 nan 0.000 0.444 92 T N 1.218 115.835 114.554 0.105 0.000 4.099 92 T HA 0.328 4.680 4.350 0.004 0.000 0.223 92 T C 0.556 175.307 174.700 0.084 0.000 0.968 92 T CA -0.177 62.017 62.100 0.157 0.000 0.966 92 T CB -0.296 68.637 68.868 0.109 0.000 1.328 92 T HN 0.189 nan 8.240 nan 0.000 0.783 93 S N 1.556 117.292 115.700 0.060 0.000 4.069 93 S HA 0.268 4.740 4.470 0.004 0.000 0.192 93 S C 0.966 175.387 174.600 -0.298 0.000 1.441 93 S CA -0.685 57.475 58.200 -0.067 0.000 0.994 93 S CB -0.954 62.235 63.200 -0.017 0.000 1.456 93 S HN 0.772 nan 8.310 nan 0.000 0.458 94 I N 1.763 122.114 120.570 -0.365 0.000 3.603 94 I HA -0.011 4.161 4.170 0.004 0.000 0.297 94 I C 1.678 177.578 176.117 -0.363 0.000 1.269 94 I CA 0.635 61.587 61.300 -0.579 0.000 1.361 94 I CB 0.034 37.756 38.000 -0.464 0.000 1.063 94 I HN 0.600 nan 8.210 nan 0.000 0.448 95 S N -0.535 115.026 115.700 -0.231 0.000 2.470 95 S HA -0.017 4.456 4.470 0.004 0.000 0.222 95 S C 1.912 176.426 174.600 -0.143 0.000 1.024 95 S CA -0.029 58.079 58.200 -0.152 0.000 0.931 95 S CB -0.167 62.982 63.200 -0.084 0.000 0.791 95 S HN 0.298 nan 8.310 nan 0.000 0.513 96 K N 0.816 121.124 120.400 -0.153 0.000 2.152 96 K HA 0.048 4.371 4.320 0.004 0.000 0.206 96 K C 1.979 178.504 176.600 -0.125 0.000 1.048 96 K CA 1.395 57.631 56.287 -0.085 0.000 0.933 96 K CB -0.200 32.302 32.500 0.003 0.000 0.721 96 K HN 0.439 nan 8.250 nan 0.000 0.447 97 M N -1.159 118.247 119.600 -0.323 0.000 2.429 97 M HA 0.031 4.513 4.480 0.004 0.000 0.265 97 M C 2.237 178.492 176.300 -0.075 0.000 1.120 97 M CA 0.727 55.858 55.300 -0.283 0.000 1.173 97 M CB 0.025 32.121 32.600 -0.840 0.000 1.343 97 M HN 0.123 nan 8.290 nan 0.000 0.464 98 A N 0.656 123.377 122.820 -0.165 0.000 1.971 98 A HA -0.207 4.115 4.320 0.004 0.000 0.222 98 A C 2.127 179.691 177.584 -0.033 0.000 1.182 98 A CA 2.583 54.567 52.037 -0.088 0.000 0.649 98 A CB -1.265 17.671 19.000 -0.106 0.000 0.818 98 A HN 0.516 nan 8.150 nan 0.000 0.458 99 T N -1.018 113.506 114.554 -0.049 0.000 2.896 99 T HA -0.065 4.288 4.350 0.004 0.000 0.263 99 T C 1.619 176.273 174.700 -0.077 0.000 1.050 99 T CA 1.165 63.235 62.100 -0.049 0.000 1.140 99 T CB -0.289 68.549 68.868 -0.049 0.000 0.877 99 T HN 0.457 nan 8.240 nan 0.000 0.457 100 D N 0.117 120.455 120.400 -0.104 0.000 2.183 100 D HA 0.095 4.738 4.640 0.004 0.000 0.203 100 D C 0.045 175.998 176.300 -0.579 0.000 0.969 100 D CA 0.606 54.399 54.000 -0.346 0.000 0.842 100 D CB 0.114 40.673 40.800 -0.401 0.000 0.957 100 D HN 0.299 nan 8.370 nan 0.000 0.484 101 F N -0.679 119.256 119.950 -0.025 0.000 2.631 101 F HA 0.629 5.159 4.527 0.005 0.000 0.328 101 F C 0.601 176.398 175.800 -0.005 0.000 1.067 101 F CA -1.486 56.517 58.000 0.005 0.000 0.969 101 F CB 0.946 39.977 39.000 0.053 0.000 1.332 101 F HN -0.300 nan 8.300 nan 0.000 0.490 102 A N 0.388 123.345 122.820 0.229 0.000 2.406 102 A HA 0.152 4.474 4.320 0.004 0.000 0.243 102 A C 1.412 179.062 177.584 0.109 0.000 1.082 102 A CA -0.005 52.106 52.037 0.123 0.000 0.786 102 A CB 0.122 19.181 19.000 0.099 0.000 1.029 102 A HN 0.992 nan 8.150 nan 0.000 0.495 103 E N 1.021 121.260 120.200 0.065 0.000 2.049 103 E HA -0.303 4.050 4.350 0.004 0.000 0.198 103 E C 1.657 178.291 176.600 0.057 0.000 1.007 103 E CA 2.014 58.443 56.400 0.049 0.000 0.809 103 E CB -0.223 29.496 29.700 0.033 0.000 0.749 103 E HN 0.873 nan 8.360 nan 0.000 0.450 104 N N 0.725 119.459 118.700 0.056 0.000 2.205 104 N HA -0.228 4.515 4.740 0.004 0.000 0.186 104 N C 1.403 176.960 175.510 0.078 0.000 1.015 104 N CA 1.853 54.936 53.050 0.055 0.000 0.862 104 N CB -0.571 37.941 38.487 0.042 0.000 0.986 104 N HN 0.389 nan 8.380 nan 0.000 0.429 105 E N 0.643 120.907 120.200 0.106 0.000 2.047 105 E HA -0.047 4.305 4.350 0.004 0.000 0.191 105 E C 2.161 178.868 176.600 0.178 0.000 0.987 105 E CA 1.091 57.583 56.400 0.153 0.000 0.799 105 E CB -0.193 29.628 29.700 0.202 0.000 0.752 105 E HN 0.340 nan 8.360 nan 0.000 0.449 106 L N 1.103 122.385 121.223 0.099 0.000 1.990 106 L HA -0.239 4.103 4.340 0.004 0.000 0.213 106 L C 2.430 179.326 176.870 0.042 0.000 1.072 106 L CA 1.454 56.292 54.840 -0.002 0.000 0.755 106 L CB -0.644 41.404 42.059 -0.018 0.000 0.889 106 L HN 0.129 nan 8.230 nan 0.000 0.432 107 D N 0.190 120.624 120.400 0.057 0.000 2.182 107 D HA -0.194 4.449 4.640 0.004 0.000 0.201 107 D C 2.056 178.395 176.300 0.065 0.000 0.986 107 D CA 0.839 54.873 54.000 0.057 0.000 0.847 107 D CB 0.054 40.882 40.800 0.047 0.000 0.942 107 D HN 0.167 nan 8.370 nan 0.000 0.467 108 L N -0.618 120.662 121.223 0.094 0.000 2.056 108 L HA -0.027 4.316 4.340 0.004 0.000 0.207 108 L C 2.054 178.970 176.870 0.077 0.000 1.078 108 L CA 1.467 56.366 54.840 0.099 0.000 0.749 108 L CB -0.843 41.303 42.059 0.146 0.000 0.901 108 L HN 0.065 nan 8.230 nan 0.000 0.433 109 F N 0.458 120.339 119.950 -0.116 0.000 2.046 109 F HA -0.273 4.256 4.527 0.004 0.000 0.297 109 F C 2.588 178.239 175.800 -0.249 0.000 1.123 109 F CA 1.929 59.690 58.000 -0.399 0.000 1.199 109 F CB -0.294 38.226 39.000 -0.799 0.000 0.972 109 F HN 0.009 nan 8.300 nan 0.000 0.474 110 R N 0.511 121.042 120.500 0.052 0.000 2.171 110 R HA -0.255 4.088 4.340 0.004 0.000 0.232 110 R C 2.191 178.449 176.300 -0.071 0.000 1.116 110 R CA 2.225 58.343 56.100 0.031 0.000 0.901 110 R CB -0.746 29.620 30.300 0.110 0.000 0.850 110 R HN 0.221 nan 8.270 nan 0.000 0.431 111 K N 0.165 120.547 120.400 -0.030 0.000 2.097 111 K HA -0.235 4.088 4.320 0.004 0.000 0.214 111 K C 2.089 178.620 176.600 -0.115 0.000 1.052 111 K CA 1.910 58.172 56.287 -0.041 0.000 0.932 111 K CB -0.667 31.825 32.500 -0.014 0.000 0.716 111 K HN 0.328 nan 8.250 nan 0.000 0.455 112 A N 1.870 124.574 122.820 -0.193 0.000 1.873 112 A HA -0.103 4.220 4.320 0.004 0.000 0.215 112 A C 2.307 179.684 177.584 -0.346 0.000 1.186 112 A CA 1.378 53.261 52.037 -0.257 0.000 0.616 112 A CB -0.674 18.131 19.000 -0.325 0.000 0.823 112 A HN 0.330 nan 8.150 nan 0.000 0.442 113 L N -0.198 120.703 121.223 -0.536 0.000 2.012 113 L HA -0.242 4.101 4.340 0.004 0.000 0.210 113 L C 2.339 178.979 176.870 -0.383 0.000 1.073 113 L CA 2.417 56.941 54.840 -0.526 0.000 0.748 113 L CB -0.608 41.092 42.059 -0.598 0.000 0.891 113 L HN 0.521 nan 8.230 nan 0.000 0.431 114 E N 0.083 120.095 120.200 -0.312 0.000 2.147 114 E HA -0.277 4.075 4.350 0.004 0.000 0.199 114 E C 2.226 178.730 176.600 -0.160 0.000 1.005 114 E CA 1.787 58.045 56.400 -0.236 0.000 0.810 114 E CB -0.246 29.443 29.700 -0.020 0.000 0.736 114 E HN 0.618 nan 8.360 nan 0.000 0.460 115 L N 0.541 121.682 121.223 -0.137 0.000 2.127 115 L HA -0.082 4.260 4.340 0.004 0.000 0.203 115 L C 2.472 179.289 176.870 -0.089 0.000 1.080 115 L CA 0.393 55.184 54.840 -0.081 0.000 0.768 115 L CB -0.407 41.623 42.059 -0.050 0.000 0.924 115 L HN 0.145 nan 8.230 nan 0.000 0.444 116 I N 0.389 120.878 120.570 -0.135 0.000 2.248 116 I HA -0.330 3.843 4.170 0.004 0.000 0.248 116 I C 2.508 178.548 176.117 -0.127 0.000 1.107 116 I CA 1.861 63.081 61.300 -0.133 0.000 1.373 116 I CB -0.624 37.257 38.000 -0.198 0.000 1.055 116 I HN 0.270 nan 8.210 nan 0.000 0.418 117 I N 0.805 121.278 120.570 -0.162 0.000 2.133 117 I HA -0.283 3.890 4.170 0.004 0.000 0.238 117 I C 2.337 178.409 176.117 -0.075 0.000 1.074 117 I CA 1.529 62.745 61.300 -0.139 0.000 1.342 117 I CB -0.483 37.390 38.000 -0.212 0.000 1.053 117 I HN 0.220 nan 8.210 nan 0.000 0.404 118 D N 0.585 120.950 120.400 -0.058 0.000 2.144 118 D HA -0.136 4.506 4.640 0.004 0.000 0.199 118 D C 1.294 177.587 176.300 -0.011 0.000 0.984 118 D CA 0.791 54.778 54.000 -0.021 0.000 0.834 118 D CB -0.169 40.627 40.800 -0.007 0.000 0.955 118 D HN 0.178 nan 8.370 nan 0.000 0.465 119 S N 1.142 116.834 115.700 -0.013 0.000 2.784 119 S HA -0.143 4.330 4.470 0.004 0.000 0.322 119 S C 1.210 175.819 174.600 0.016 0.000 1.234 119 S CA -0.135 58.072 58.200 0.011 0.000 1.064 119 S CB 1.183 64.397 63.200 0.024 0.000 0.787 119 S HN 0.061 nan 8.310 nan 0.000 0.506 120 E N 4.103 124.316 120.200 0.022 0.000 2.097 120 E HA -0.148 4.204 4.350 0.004 0.000 0.196 120 E C 1.720 178.343 176.600 0.038 0.000 1.000 120 E CA 2.571 58.983 56.400 0.021 0.000 0.804 120 E CB -0.632 29.079 29.700 0.017 0.000 0.740 120 E HN 0.793 nan 8.360 nan 0.000 0.454 121 T N -1.366 113.231 114.554 0.073 0.000 2.985 121 T HA 0.114 4.467 4.350 0.004 0.000 0.266 121 T C 1.317 176.128 174.700 0.185 0.000 1.076 121 T CA 1.081 63.270 62.100 0.148 0.000 1.135 121 T CB -0.302 68.686 68.868 0.202 0.000 0.890 121 T HN 0.474 nan 8.240 nan 0.000 0.480 122 G N 0.829 109.673 108.800 0.074 0.000 2.143 122 G HA2 -0.219 3.744 3.960 0.004 0.000 0.249 122 G HA3 -0.219 3.744 3.960 0.004 0.000 0.249 122 G C -0.038 174.726 174.900 -0.227 0.000 0.981 122 G CA -0.253 44.803 45.100 -0.075 0.000 0.665 122 G HN 0.486 nan 8.290 nan 0.000 0.528 123 F N 0.535 120.483 119.950 -0.003 0.000 2.546 123 F HA 0.790 5.319 4.527 0.004 0.000 0.320 123 F C 0.392 176.204 175.800 0.020 0.000 1.076 123 F CA -0.349 57.658 58.000 0.012 0.000 0.928 123 F CB 2.334 41.331 39.000 -0.006 0.000 1.189 123 F HN 0.344 nan 8.300 nan 0.000 0.465 124 A N 1.161 124.123 122.820 0.237 0.000 2.365 124 A HA 0.693 5.016 4.320 0.004 0.000 0.318 124 A C -0.488 177.227 177.584 0.219 0.000 1.091 124 A CA -0.700 51.440 52.037 0.171 0.000 0.763 124 A CB 0.981 20.044 19.000 0.105 0.000 1.248 124 A HN 0.783 nan 8.150 nan 0.000 0.442 125 S N 1.312 117.102 115.700 0.151 0.000 2.576 125 S HA 0.272 4.744 4.470 0.004 0.000 0.276 125 S C 1.332 176.061 174.600 0.216 0.000 1.339 125 S CA 0.117 58.404 58.200 0.145 0.000 1.039 125 S CB 0.964 64.214 63.200 0.084 0.000 0.902 125 S HN 1.636 nan 8.310 nan 0.000 0.516 126 S N 1.612 117.473 115.700 0.269 0.000 2.359 126 S HA -0.233 4.239 4.470 0.004 0.000 0.224 126 S C 2.107 176.796 174.600 0.149 0.000 1.035 126 S CA 1.709 60.093 58.200 0.306 0.000 1.018 126 S CB -1.974 61.421 63.200 0.325 0.000 0.876 126 S HN 1.117 nan 8.310 nan 0.000 0.448 127 T N 0.884 115.503 114.554 0.108 0.000 2.788 127 T HA -0.127 4.225 4.350 0.004 0.000 0.268 127 T C 1.653 176.386 174.700 0.055 0.000 1.044 127 T CA 1.780 63.921 62.100 0.069 0.000 1.139 127 T CB -1.019 67.880 68.868 0.052 0.000 0.867 127 T HN 0.471 nan 8.240 nan 0.000 0.454 128 N N 0.709 119.445 118.700 0.060 0.000 2.166 128 N HA 0.124 4.867 4.740 0.004 0.000 0.186 128 N C 1.793 177.325 175.510 0.035 0.000 1.019 128 N CA 1.283 54.359 53.050 0.044 0.000 0.856 128 N CB -0.337 38.178 38.487 0.046 0.000 0.993 128 N HN 0.473 nan 8.380 nan 0.000 0.426 129 I N 0.126 120.722 120.570 0.044 0.000 2.163 129 I HA -0.223 3.950 4.170 0.004 0.000 0.240 129 I C 1.555 177.679 176.117 0.011 0.000 1.081 129 I CA 0.890 62.199 61.300 0.015 0.000 1.353 129 I CB -0.206 37.794 38.000 -0.001 0.000 1.054 129 I HN 0.101 nan 8.210 nan 0.000 0.407 130 L N 0.307 121.544 121.223 0.023 0.000 2.187 130 L HA -0.209 4.133 4.340 0.004 0.000 0.213 130 L C 1.911 178.791 176.870 0.017 0.000 1.100 130 L CA 1.556 56.406 54.840 0.018 0.000 0.765 130 L CB -1.020 41.055 42.059 0.027 0.000 0.904 130 L HN 0.312 nan 8.230 nan 0.000 0.437 131 N N 0.225 118.937 118.700 0.020 0.000 2.348 131 N HA -0.138 4.605 4.740 0.004 0.000 0.185 131 N C 1.442 176.960 175.510 0.014 0.000 1.019 131 N CA 0.670 53.730 53.050 0.017 0.000 0.880 131 N CB -0.135 38.363 38.487 0.018 0.000 0.965 131 N HN 0.365 nan 8.380 nan 0.000 0.437 132 L N 0.464 121.694 121.223 0.012 0.000 2.627 132 L HA 0.050 4.392 4.340 0.004 0.000 0.233 132 L C 1.547 178.424 176.870 0.012 0.000 1.144 132 L CA -0.131 54.715 54.840 0.011 0.000 0.892 132 L CB 0.067 42.130 42.059 0.006 0.000 1.039 132 L HN 0.062 nan 8.230 nan 0.000 0.442 133 V N 0.573 120.494 119.914 0.012 0.000 2.548 133 V HA -0.236 3.886 4.120 0.004 0.000 0.249 133 V C 1.671 177.773 176.094 0.013 0.000 1.055 133 V CA 2.026 64.333 62.300 0.013 0.000 1.065 133 V CB -0.277 31.552 31.823 0.011 0.000 0.681 133 V HN 0.562 nan 8.190 nan 0.000 0.462 134 D N -1.110 119.298 120.400 0.012 0.000 2.269 134 D HA -0.143 4.499 4.640 0.004 0.000 0.208 134 D C 2.117 178.425 176.300 0.013 0.000 0.963 134 D CA 0.357 54.364 54.000 0.012 0.000 0.864 134 D CB -0.170 40.637 40.800 0.011 0.000 0.936 134 D HN 0.341 nan 8.370 nan 0.000 0.505 135 Q N 0.308 120.116 119.800 0.014 0.000 2.046 135 Q HA -0.014 4.329 4.340 0.004 0.000 0.200 135 Q C 0.611 176.621 176.000 0.018 0.000 0.975 135 Q CA 0.215 56.027 55.803 0.015 0.000 0.836 135 Q CB -0.613 28.135 28.738 0.015 0.000 0.896 135 Q HN 0.279 nan 8.270 nan 0.000 0.428 136 L N 2.417 123.652 121.223 0.020 0.000 2.931 136 L HA -0.220 4.123 4.340 0.004 0.000 0.321 136 L C 0.679 177.563 176.870 0.023 0.000 1.210 136 L CA 1.186 56.040 54.840 0.025 0.000 0.856 136 L CB -0.271 41.804 42.059 0.026 0.000 1.164 136 L HN 0.081 nan 8.230 nan 0.000 0.527 137 K N 2.136 122.552 120.400 0.026 0.000 2.117 137 K HA 0.495 4.818 4.320 0.004 0.000 0.240 137 K C 0.841 177.456 176.600 0.025 0.000 1.031 137 K CA -0.028 56.273 56.287 0.023 0.000 0.909 137 K CB 0.330 32.844 32.500 0.024 0.000 1.097 137 K HN 0.822 nan 8.250 nan 0.000 0.492 138 G N 1.960 110.772 108.800 0.021 0.000 2.298 138 G HA2 -0.351 3.612 3.960 0.004 0.000 0.287 138 G HA3 -0.351 3.612 3.960 0.004 0.000 0.287 138 G C -0.490 174.423 174.900 0.022 0.000 1.075 138 G CA 0.979 46.092 45.100 0.022 0.000 0.960 138 G HN 0.809 nan 8.290 nan 0.000 0.502 139 K N -1.883 118.528 120.400 0.018 0.000 5.315 139 K HA -0.120 4.202 4.320 0.004 0.000 0.726 139 K C -0.066 176.543 176.600 0.016 0.000 2.389 139 K CA 0.592 56.889 56.287 0.015 0.000 1.829 139 K CB -0.751 31.758 32.500 0.015 0.000 2.922 139 K HN 0.965 nan 8.250 nan 0.000 0.140 140 K N 4.667 125.075 120.400 0.013 0.000 2.491 140 K HA 0.103 4.426 4.320 0.004 0.000 0.279 140 K C 0.286 176.893 176.600 0.012 0.000 1.026 140 K CA 0.764 57.058 56.287 0.012 0.000 1.070 140 K CB 0.301 32.807 32.500 0.010 0.000 0.887 140 K HN 0.514 nan 8.250 nan 0.000 0.481 141 M N 2.365 121.972 119.600 0.012 0.000 2.727 141 M HA 0.534 5.016 4.480 0.004 0.000 0.300 141 M C -1.169 175.136 176.300 0.008 0.000 1.246 141 M CA -0.871 54.435 55.300 0.009 0.000 0.835 141 M CB 2.213 34.819 32.600 0.009 0.000 1.755 141 M HN 0.394 nan 8.290 nan 0.000 0.473 142 R N 0.427 120.930 120.500 0.006 0.000 2.832 142 R HA 0.496 4.839 4.340 0.004 0.000 0.271 142 R C 0.443 176.746 176.300 0.004 0.000 0.996 142 R CA -0.909 55.194 56.100 0.006 0.000 0.977 142 R CB 1.682 31.985 30.300 0.007 0.000 1.168 142 R HN 0.722 nan 8.270 nan 0.000 0.482 143 K N 1.384 121.788 120.400 0.007 0.000 2.077 143 K HA -0.309 4.013 4.320 0.004 0.000 0.213 143 K C 1.337 177.941 176.600 0.007 0.000 1.051 143 K CA 2.047 58.339 56.287 0.009 0.000 0.929 143 K CB -0.105 32.404 32.500 0.015 0.000 0.715 143 K HN 0.395 nan 8.250 nan 0.000 0.451 144 K N 0.926 121.331 120.400 0.008 0.000 2.000 144 K HA -0.256 4.067 4.320 0.004 0.000 0.218 144 K C 2.223 178.823 176.600 -0.001 0.000 1.053 144 K CA 2.041 58.332 56.287 0.007 0.000 0.946 144 K CB -0.287 32.217 32.500 0.008 0.000 0.723 144 K HN 0.269 nan 8.250 nan 0.000 0.446 145 E N 0.649 120.846 120.200 -0.004 0.000 2.097 145 E HA -0.268 4.084 4.350 0.004 0.000 0.196 145 E C 1.983 178.566 176.600 -0.030 0.000 1.000 145 E CA 1.327 57.720 56.400 -0.013 0.000 0.804 145 E CB -0.104 29.591 29.700 -0.007 0.000 0.740 145 E HN 0.392 nan 8.360 nan 0.000 0.454 146 A N 0.882 123.687 122.820 -0.025 0.000 1.898 146 A HA -0.214 4.108 4.320 0.004 0.000 0.216 146 A C 1.881 179.430 177.584 -0.060 0.000 1.181 146 A CA 1.640 53.651 52.037 -0.042 0.000 0.620 146 A CB -0.494 18.494 19.000 -0.020 0.000 0.819 146 A HN 0.372 nan 8.150 nan 0.000 0.442 147 E N -0.116 120.070 120.200 -0.024 0.000 2.110 147 E HA -0.235 4.117 4.350 0.004 0.000 0.193 147 E C 2.252 178.841 176.600 -0.018 0.000 0.988 147 E CA 1.402 57.801 56.400 -0.001 0.000 0.804 147 E CB -0.220 29.498 29.700 0.030 0.000 0.745 147 E HN 0.743 nan 8.360 nan 0.000 0.458 148 Q N 0.455 120.235 119.800 -0.034 0.000 1.993 148 Q HA -0.140 4.203 4.340 0.004 0.000 0.202 148 Q C 2.510 178.441 176.000 -0.115 0.000 0.984 148 Q CA 1.550 57.327 55.803 -0.043 0.000 0.837 148 Q CB -0.230 28.489 28.738 -0.031 0.000 0.902 148 Q HN 0.165 nan 8.270 nan 0.000 0.423 149 V N 1.713 121.515 119.914 -0.187 0.000 2.317 149 V HA -0.292 3.830 4.120 0.004 0.000 0.251 149 V C 2.287 177.987 176.094 -0.656 0.000 1.065 149 V CA 1.676 63.727 62.300 -0.415 0.000 1.049 149 V CB -0.685 30.890 31.823 -0.414 0.000 0.651 149 V HN 0.353 nan 8.190 nan 0.000 0.450 150 L N -0.811 120.182 121.223 -0.382 0.000 2.083 150 L HA -0.218 4.125 4.340 0.004 0.000 0.209 150 L C 2.663 179.475 176.870 -0.095 0.000 1.083 150 L CA 1.333 55.993 54.840 -0.298 0.000 0.752 150 L CB -0.487 41.359 42.059 -0.354 0.000 0.899 150 L HN 0.323 nan 8.230 nan 0.000 0.433 151 Q N -0.148 119.635 119.800 -0.028 0.000 2.224 151 Q HA -0.159 4.183 4.340 0.004 0.000 0.203 151 Q C 2.067 178.106 176.000 0.064 0.000 0.970 151 Q CA 1.231 57.083 55.803 0.081 0.000 0.865 151 Q CB -0.091 28.689 28.738 0.070 0.000 0.922 151 Q HN 0.292 nan 8.270 nan 0.000 0.445 152 K N -0.711 119.657 120.400 -0.055 0.000 2.002 152 K HA -0.109 4.214 4.320 0.004 0.000 0.209 152 K C 1.544 178.265 176.600 0.202 0.000 1.048 152 K CA 1.129 57.428 56.287 0.020 0.000 0.930 152 K CB -0.103 32.355 32.500 -0.069 0.000 0.714 152 K HN 0.136 nan 8.250 nan 0.000 0.438 153 F N 0.720 120.782 119.950 0.186 0.000 2.250 153 F HA -0.172 4.357 4.527 0.005 0.000 0.301 153 F C 2.202 178.166 175.800 0.274 0.000 1.077 153 F CA 0.608 58.767 58.000 0.265 0.000 1.348 153 F CB -0.910 38.207 39.000 0.196 0.000 1.040 153 F HN -0.138 nan 8.300 nan 0.000 0.509 154 V N -0.793 119.358 119.914 0.394 0.000 2.407 154 V HA -0.186 3.937 4.120 0.004 0.000 0.245 154 V C 2.461 178.699 176.094 0.239 0.000 1.041 154 V CA 1.302 63.801 62.300 0.332 0.000 1.040 154 V CB -0.519 31.495 31.823 0.319 0.000 0.671 154 V HN 0.209 nan 8.190 nan 0.000 0.455 155 Q N 0.377 120.294 119.800 0.195 0.000 2.226 155 Q HA -0.156 4.186 4.340 0.004 0.000 0.204 155 Q C 1.576 177.630 176.000 0.089 0.000 0.975 155 Q CA 1.524 57.405 55.803 0.130 0.000 0.866 155 Q CB -0.382 28.420 28.738 0.107 0.000 0.915 155 Q HN 0.713 nan 8.270 nan 0.000 0.440 156 N N -0.337 118.436 118.700 0.121 0.000 2.230 156 N HA -0.002 4.741 4.740 0.004 0.000 0.202 156 N C -0.531 174.724 175.510 -0.425 0.000 1.119 156 N CA -0.047 52.972 53.050 -0.052 0.000 0.851 156 N CB 0.554 39.166 38.487 0.207 0.000 0.990 156 N HN -0.124 nan 8.380 nan 0.000 0.497 157 K N -1.778 118.519 120.400 -0.172 0.000 3.291 157 K HA -0.188 4.135 4.320 0.004 0.000 0.290 157 K C -0.441 175.897 176.600 -0.438 0.000 1.235 157 K CA 0.498 56.597 56.287 -0.314 0.000 0.848 157 K CB -2.140 29.943 32.500 -0.696 0.000 1.295 157 K HN 0.478 nan 8.250 nan 0.000 0.497 158 W N -0.406 120.985 121.300 0.151 0.000 2.683 158 W HA 0.321 4.984 4.660 0.005 0.000 0.267 158 W C 0.872 177.564 176.519 0.289 0.000 1.243 158 W CA -0.416 57.026 57.345 0.162 0.000 1.380 158 W CB 0.522 30.004 29.460 0.036 0.000 1.063 158 W HN -0.033 nan 8.180 nan 0.000 0.599 159 L N 0.655 122.193 121.223 0.524 0.000 2.333 159 L HA 0.589 4.932 4.340 0.004 0.000 0.269 159 L C -0.490 176.603 176.870 0.373 0.000 1.010 159 L CA -1.042 54.045 54.840 0.411 0.000 0.818 159 L CB 2.234 44.538 42.059 0.408 0.000 1.306 159 L HN -0.261 nan 8.230 nan 0.000 0.430 160 I N 1.281 122.025 120.570 0.289 0.000 2.608 160 I HA 0.367 4.539 4.170 0.004 0.000 0.295 160 I C -0.685 175.565 176.117 0.221 0.000 1.049 160 I CA -0.479 60.934 61.300 0.188 0.000 1.063 160 I CB 2.465 40.478 38.000 0.021 0.000 1.248 160 I HN 0.568 nan 8.210 nan 0.000 0.424 161 E N 5.910 126.173 120.200 0.105 0.000 2.238 161 E HA 0.527 4.879 4.350 0.004 0.000 0.267 161 E C -1.499 175.066 176.600 -0.058 0.000 0.887 161 E CA -0.787 55.531 56.400 -0.137 0.000 0.769 161 E CB 1.956 31.375 29.700 -0.468 0.000 1.187 161 E HN 0.454 nan 8.360 nan 0.000 0.416 162 K N 3.255 123.597 120.400 -0.096 0.000 2.601 162 K HA 0.132 4.455 4.320 0.004 0.000 0.249 162 K C -1.270 175.205 176.600 -0.208 0.000 0.966 162 K CA -0.649 55.555 56.287 -0.138 0.000 0.827 162 K CB 1.580 33.974 32.500 -0.177 0.000 1.178 162 K HN 0.541 nan 8.250 nan 0.000 0.437 163 E N 0.930 121.031 120.200 -0.166 0.000 2.271 163 E HA -0.222 4.131 4.350 0.004 0.000 0.223 163 E C 0.498 177.007 176.600 -0.152 0.000 1.223 163 E CA 1.087 57.401 56.400 -0.144 0.000 0.704 163 E CB -2.027 27.583 29.700 -0.149 0.000 1.194 163 E HN 1.174 nan 8.360 nan 0.000 0.375 164 G N -0.111 108.578 108.800 -0.185 0.000 2.180 164 G HA2 -0.368 3.595 3.960 0.004 0.000 0.263 164 G HA3 -0.368 3.595 3.960 0.004 0.000 0.263 164 G C 0.133 174.903 174.900 -0.215 0.000 0.989 164 G CA 1.239 46.233 45.100 -0.177 0.000 0.692 164 G HN 0.466 nan 8.290 nan 0.000 0.526 165 E N -1.321 118.713 120.200 -0.277 0.000 2.263 165 E HA 0.723 5.075 4.350 0.004 0.000 0.264 165 E C -1.045 175.426 176.600 -0.216 0.000 0.923 165 E CA -0.847 55.484 56.400 -0.114 0.000 0.802 165 E CB 1.307 31.015 29.700 0.014 0.000 1.228 165 E HN 0.093 nan 8.360 nan 0.000 0.417 166 F N 0.181 120.291 119.950 0.267 0.000 2.529 166 F HA 0.348 4.877 4.527 0.003 0.000 0.320 166 F C 0.435 176.212 175.800 -0.038 0.000 1.118 166 F CA -0.484 57.613 58.000 0.162 0.000 0.915 166 F CB 2.359 41.404 39.000 0.075 0.000 1.161 166 F HN 0.210 nan 8.300 nan 0.000 0.445 167 T N 3.063 117.558 114.554 -0.098 0.000 2.930 167 T HA 0.579 4.932 4.350 0.004 0.000 0.290 167 T C -0.855 173.757 174.700 -0.146 0.000 1.052 167 T CA -0.626 61.201 62.100 -0.455 0.000 1.017 167 T CB 0.873 69.029 68.868 -1.188 0.000 1.137 167 T HN 0.280 nan 8.240 nan 0.000 0.511 168 L N 3.759 124.895 121.223 -0.144 0.000 2.485 168 L HA 0.236 4.578 4.340 0.004 0.000 0.275 168 L C 0.799 177.721 176.870 0.087 0.000 1.207 168 L CA 0.304 55.153 54.840 0.014 0.000 0.855 168 L CB -0.111 41.955 42.059 0.012 0.000 1.114 168 L HN 0.668 nan 8.230 nan 0.000 0.485 169 H N 1.850 120.981 119.070 0.102 0.000 2.629 169 H HA 0.142 4.700 4.556 0.004 0.000 0.357 169 H C 1.205 176.572 175.328 0.064 0.000 1.121 169 H CA 0.387 56.482 56.048 0.080 0.000 1.406 169 H CB 1.376 31.190 29.762 0.086 0.000 1.456 169 H HN 0.722 nan 8.280 nan 0.000 0.579 170 G N 4.381 113.516 108.800 0.558 0.000 2.547 170 G HA2 -0.331 3.632 3.960 0.004 0.000 0.221 170 G HA3 -0.331 3.632 3.960 0.004 0.000 0.221 170 G C 1.731 176.756 174.900 0.210 0.000 1.140 170 G CA 0.927 46.210 45.100 0.305 0.000 0.760 170 G HN 0.688 nan 8.290 nan 0.000 0.583 171 R N 0.683 121.247 120.500 0.106 0.000 2.091 171 R HA -0.037 4.305 4.340 0.004 0.000 0.238 171 R C 2.922 179.283 176.300 0.101 0.000 1.136 171 R CA 1.573 57.606 56.100 -0.112 0.000 0.959 171 R CB -0.520 29.455 30.300 -0.540 0.000 0.856 171 R HN 0.300 nan 8.270 nan 0.000 0.437 172 A N 1.288 124.258 122.820 0.250 0.000 1.892 172 A HA -0.198 4.124 4.320 0.004 0.000 0.218 172 A C 2.191 179.932 177.584 0.261 0.000 1.188 172 A CA 1.789 54.085 52.037 0.432 0.000 0.631 172 A CB -0.557 18.712 19.000 0.447 0.000 0.822 172 A HN 0.393 nan 8.150 nan 0.000 0.447 173 I N -0.857 119.827 120.570 0.190 0.000 2.233 173 I HA -0.218 3.955 4.170 0.004 0.000 0.243 173 I C 2.432 178.622 176.117 0.123 0.000 1.093 173 I CA 0.991 62.375 61.300 0.139 0.000 1.380 173 I CB -0.406 37.662 38.000 0.114 0.000 1.067 173 I HN 0.276 nan 8.210 nan 0.000 0.413 174 L N 0.474 121.762 121.223 0.107 0.000 2.051 174 L HA -0.264 4.079 4.340 0.004 0.000 0.214 174 L C 2.733 179.668 176.870 0.108 0.000 1.076 174 L CA 1.487 56.378 54.840 0.085 0.000 0.758 174 L CB -0.475 41.617 42.059 0.055 0.000 0.890 174 L HN 0.311 nan 8.230 nan 0.000 0.433 175 E N -0.694 119.598 120.200 0.152 0.000 2.072 175 E HA -0.130 4.223 4.350 0.004 0.000 0.190 175 E C 1.832 178.500 176.600 0.114 0.000 0.982 175 E CA 1.320 57.817 56.400 0.160 0.000 0.803 175 E CB 0.048 29.922 29.700 0.291 0.000 0.755 175 E HN 0.533 nan 8.360 nan 0.000 0.453 176 M N -0.131 119.543 119.600 0.122 0.000 2.347 176 M HA 0.116 4.599 4.480 0.004 0.000 0.302 176 M C 1.556 177.962 176.300 0.177 0.000 1.051 176 M CA -0.079 55.293 55.300 0.121 0.000 0.988 176 M CB 0.902 33.540 32.600 0.063 0.000 1.475 176 M HN -0.060 nan 8.290 nan 0.000 0.530 177 E N 1.914 122.198 120.200 0.140 0.000 2.048 177 E HA -0.305 4.048 4.350 0.004 0.000 0.202 177 E C 1.799 178.477 176.600 0.130 0.000 1.021 177 E CA 2.645 59.120 56.400 0.124 0.000 0.825 177 E CB 0.013 29.772 29.700 0.099 0.000 0.756 177 E HN 0.614 nan 8.360 nan 0.000 0.454 178 Q N -0.117 119.756 119.800 0.121 0.000 1.954 178 Q HA -0.354 3.989 4.340 0.004 0.000 0.215 178 Q C 2.234 178.315 176.000 0.134 0.000 1.026 178 Q CA 2.140 58.010 55.803 0.111 0.000 0.881 178 Q CB -1.465 27.339 28.738 0.109 0.000 0.977 178 Q HN 0.558 nan 8.270 nan 0.000 0.416 179 Y N 2.143 122.472 120.300 0.048 0.000 1.997 179 Y HA -0.328 4.225 4.550 0.005 0.000 0.265 179 Y C 2.436 178.392 175.900 0.093 0.000 1.193 179 Y CA 2.437 60.570 58.100 0.055 0.000 1.106 179 Y CB -0.473 38.015 38.460 0.046 0.000 0.940 179 Y HN 0.172 nan 8.280 nan 0.000 0.494 180 I N 0.111 120.853 120.570 0.286 0.000 2.087 180 I HA -0.445 3.728 4.170 0.004 0.000 0.240 180 I C 2.585 178.780 176.117 0.129 0.000 1.054 180 I CA 2.176 63.610 61.300 0.223 0.000 1.311 180 I CB -0.684 37.418 38.000 0.170 0.000 1.024 180 I HN 0.318 nan 8.210 nan 0.000 0.402 181 R N 0.680 121.228 120.500 0.080 0.000 2.083 181 R HA -0.199 4.143 4.340 0.004 0.000 0.237 181 R C 2.172 178.474 176.300 0.002 0.000 1.137 181 R CA 1.630 57.759 56.100 0.049 0.000 0.951 181 R CB -0.450 29.874 30.300 0.040 0.000 0.851 181 R HN 0.474 nan 8.270 nan 0.000 0.434 182 E N -0.462 119.712 120.200 -0.044 0.000 2.265 182 E HA -0.118 4.235 4.350 0.004 0.000 0.196 182 E C 1.325 177.822 176.600 -0.172 0.000 0.996 182 E CA 1.363 57.705 56.400 -0.097 0.000 0.832 182 E CB 0.191 29.828 29.700 -0.104 0.000 0.756 182 E HN 0.336 nan 8.360 nan 0.000 0.491 183 T N -1.043 113.378 114.554 -0.222 0.000 3.039 183 T HA 0.022 4.375 4.350 0.004 0.000 0.250 183 T C 0.024 174.438 174.700 -0.478 0.000 1.052 183 T CA 0.464 62.323 62.100 -0.402 0.000 1.125 183 T CB 0.195 68.714 68.868 -0.581 0.000 0.908 183 T HN 0.096 nan 8.240 nan 0.000 0.473 184 Y N 1.181 121.412 120.300 -0.114 0.000 2.517 184 Y HA 0.301 4.853 4.550 0.004 0.000 0.330 184 Y C -1.880 173.989 175.900 -0.052 0.000 0.917 184 Y CA -2.684 55.374 58.100 -0.069 0.000 1.131 184 Y CB 0.860 39.289 38.460 -0.051 0.000 1.175 184 Y HN 0.084 nan 8.280 nan 0.000 0.620 185 P HA -0.128 nan 4.420 nan 0.000 0.218 185 P C 0.355 177.668 177.300 0.021 0.000 1.149 185 P CA 1.552 64.662 63.100 0.017 0.000 0.817 185 P CB 0.595 32.284 31.700 -0.019 0.000 0.785 186 D N -0.651 119.762 120.400 0.021 0.000 2.348 186 D HA 0.096 4.738 4.640 0.004 0.000 0.211 186 D C 1.851 178.170 176.300 0.031 0.000 0.998 186 D CA 0.685 54.695 54.000 0.017 0.000 0.873 186 D CB -0.234 40.570 40.800 0.006 0.000 0.925 186 D HN 0.140 nan 8.370 nan 0.000 0.524 187 A N 0.126 122.981 122.820 0.060 0.000 2.229 187 A HA 0.216 4.538 4.320 0.004 0.000 0.211 187 A C 0.970 178.571 177.584 0.029 0.000 1.193 187 A CA -0.158 51.911 52.037 0.053 0.000 0.879 187 A CB -0.062 18.991 19.000 0.088 0.000 0.911 187 A HN 0.103 nan 8.150 nan 0.000 0.492 188 V N -1.109 118.828 119.914 0.038 0.000 2.924 188 V HA 0.395 4.518 4.120 0.004 0.000 0.305 188 V C -0.410 175.682 176.094 -0.004 0.000 1.073 188 V CA -0.729 61.578 62.300 0.012 0.000 1.098 188 V CB 0.490 32.329 31.823 0.027 0.000 1.000 188 V HN 0.334 nan 8.190 nan 0.000 0.484 189 K N 4.314 124.700 120.400 -0.023 0.000 2.259 189 K HA 0.780 5.103 4.320 0.004 0.000 0.252 189 K C -0.712 175.857 176.600 -0.051 0.000 0.936 189 K CA -0.624 55.642 56.287 -0.036 0.000 0.810 189 K CB 2.499 34.969 32.500 -0.050 0.000 1.143 189 K HN 0.907 nan 8.250 nan 0.000 0.427 190 I N -1.248 119.297 120.570 -0.042 0.000 2.545 190 I HA 0.380 4.553 4.170 0.004 0.000 0.292 190 I C -0.300 175.786 176.117 -0.053 0.000 1.040 190 I CA -0.942 60.337 61.300 -0.035 0.000 1.068 190 I CB 1.648 39.664 38.000 0.027 0.000 1.251 190 I HN 0.708 nan 8.210 nan 0.000 0.424 191 C N 5.934 125.179 119.300 -0.092 0.000 2.657 191 C HA 0.196 4.658 4.460 0.004 0.000 0.420 191 C C 1.073 176.034 174.990 -0.048 0.000 1.323 191 C CA 0.121 59.102 59.018 -0.061 0.000 1.894 191 C CB -0.892 26.941 27.740 0.154 0.000 2.681 191 C HN 1.073 nan 8.230 nan 0.000 0.613 192 N N 2.831 121.476 118.700 -0.091 0.000 2.267 192 N HA 0.181 4.923 4.740 0.004 0.000 0.269 192 N C 1.275 176.522 175.510 -0.439 0.000 1.287 192 N CA 0.225 53.147 53.050 -0.214 0.000 0.916 192 N CB 0.100 38.469 38.487 -0.198 0.000 1.052 192 N HN 0.704 nan 8.380 nan 0.000 0.496 193 I N -1.372 118.846 120.570 -0.587 0.000 4.872 193 I HA -0.518 3.655 4.170 0.004 0.000 0.039 193 I C 2.038 177.832 176.117 -0.538 0.000 0.634 193 I CA 1.384 62.391 61.300 -0.488 0.000 0.359 193 I CB -2.238 35.567 38.000 -0.324 0.000 0.407 193 I HN 0.594 nan 8.210 nan 0.000 0.151 194 C N 0.550 119.676 119.300 -0.290 0.000 2.432 194 C HA -0.132 4.331 4.460 0.004 0.000 0.277 194 C C 1.952 176.896 174.990 -0.077 0.000 1.249 194 C CA 1.995 60.934 59.018 -0.131 0.000 1.725 194 C CB -1.504 26.245 27.740 0.014 0.000 2.028 194 C HN 0.815 nan 8.230 nan 0.000 0.477 195 H N -1.655 117.439 119.070 0.040 0.000 3.641 195 H HA -0.161 4.398 4.556 0.004 0.000 0.193 195 H C 0.653 176.004 175.328 0.038 0.000 1.013 195 H CA 0.318 56.378 56.048 0.019 0.000 1.212 195 H CB -1.597 28.166 29.762 0.002 0.000 1.089 195 H HN 0.427 nan 8.280 nan 0.000 0.339 196 S N 0.219 116.017 115.700 0.163 0.000 2.645 196 S HA 0.367 4.840 4.470 0.004 0.000 0.266 196 S C 0.455 175.130 174.600 0.126 0.000 1.258 196 S CA -0.616 57.672 58.200 0.146 0.000 0.990 196 S CB 1.379 64.671 63.200 0.154 0.000 0.967 196 S HN 0.296 nan 8.310 nan 0.000 0.556 197 L N 1.884 123.168 121.223 0.101 0.000 2.543 197 L HA 0.320 4.662 4.340 0.004 0.000 0.285 197 L C -0.595 176.293 176.870 0.030 0.000 1.236 197 L CA 0.711 55.582 54.840 0.052 0.000 0.871 197 L CB -0.043 42.052 42.059 0.061 0.000 1.121 197 L HN 0.594 nan 8.230 nan 0.000 0.501 198 L N 5.557 126.710 121.223 -0.117 0.000 2.439 198 L HA 0.364 4.707 4.340 0.004 0.000 0.270 198 L C -0.138 176.641 176.870 -0.152 0.000 0.972 198 L CA -0.662 53.983 54.840 -0.325 0.000 0.836 198 L CB 1.380 43.005 42.059 -0.724 0.000 1.255 198 L HN 0.665 nan 8.230 nan 0.000 0.404 199 I N 2.391 122.915 120.570 -0.077 0.000 2.810 199 I HA 0.102 4.275 4.170 0.004 0.000 0.262 199 I C 0.558 176.638 176.117 -0.063 0.000 1.131 199 I CA 0.851 62.108 61.300 -0.072 0.000 1.453 199 I CB -0.073 37.879 38.000 -0.079 0.000 1.161 199 I HN 0.737 nan 8.210 nan 0.000 0.444 200 Q N -0.036 119.753 119.800 -0.018 0.000 2.389 200 Q HA 0.699 5.041 4.340 0.004 0.000 0.277 200 Q C -0.577 175.466 176.000 0.073 0.000 1.082 200 Q CA -0.831 55.001 55.803 0.048 0.000 0.810 200 Q CB 3.007 31.820 28.738 0.124 0.000 1.374 200 Q HN 0.104 nan 8.270 nan 0.000 0.422 201 G N 0.746 109.593 108.800 0.078 0.000 2.321 201 G HA2 0.217 4.180 3.960 0.004 0.000 0.296 201 G HA3 0.217 4.180 3.960 0.004 0.000 0.296 201 G C -1.776 173.182 174.900 0.096 0.000 1.287 201 G CA -0.933 44.234 45.100 0.111 0.000 0.846 201 G HN 0.544 nan 8.290 nan 0.000 0.508 202 Q N 0.089 119.997 119.800 0.180 0.000 2.243 202 Q HA 0.568 4.910 4.340 0.004 0.000 0.252 202 Q C 0.113 176.288 176.000 0.292 0.000 0.909 202 Q CA -0.505 55.407 55.803 0.183 0.000 0.922 202 Q CB 1.749 30.744 28.738 0.430 0.000 1.215 202 Q HN 0.698 nan 8.270 nan 0.000 0.427 203 S N 0.219 116.009 115.700 0.150 0.000 2.718 203 S HA 0.517 4.989 4.470 0.004 0.000 0.300 203 S C -0.343 174.297 174.600 0.067 0.000 1.117 203 S CA -0.957 57.349 58.200 0.177 0.000 1.002 203 S CB 1.592 64.845 63.200 0.089 0.000 1.092 203 S HN 0.750 nan 8.310 nan 0.000 0.542 204 C N 0.774 120.115 119.300 0.069 0.000 2.370 204 C HA 0.528 4.990 4.460 0.004 0.000 0.354 204 C C 1.605 176.566 174.990 -0.049 0.000 1.218 204 C CA -0.227 58.725 59.018 -0.110 0.000 2.154 204 C CB 0.374 28.206 27.740 0.154 0.000 2.391 204 C HN 1.132 nan 8.230 nan 0.000 0.540 205 E N 0.730 120.858 120.200 -0.120 0.000 2.285 205 E HA -0.027 4.326 4.350 0.004 0.000 0.194 205 E C 1.741 178.333 176.600 -0.014 0.000 0.997 205 E CA 1.395 57.759 56.400 -0.059 0.000 0.845 205 E CB 0.326 29.969 29.700 -0.094 0.000 0.782 205 E HN 0.886 nan 8.360 nan 0.000 0.491 206 T N -0.787 113.769 114.554 0.003 0.000 2.980 206 T HA 0.051 4.404 4.350 0.004 0.000 0.239 206 T C 1.435 176.174 174.700 0.064 0.000 1.011 206 T CA 0.225 62.344 62.100 0.031 0.000 1.171 206 T CB -0.300 68.587 68.868 0.032 0.000 0.873 206 T HN 0.159 nan 8.240 nan 0.000 0.431 207 C N 1.139 120.503 119.300 0.107 0.000 2.438 207 C HA 0.493 4.956 4.460 0.004 0.000 0.227 207 C C 2.359 177.406 174.990 0.094 0.000 2.654 207 C CA 0.393 59.496 59.018 0.142 0.000 1.700 207 C CB -0.819 27.049 27.740 0.214 0.000 1.874 207 C HN 0.730 nan 8.230 nan 0.000 0.533 208 G N -0.905 107.950 108.800 0.091 0.000 4.165 208 G HA2 0.356 4.319 3.960 0.004 0.000 0.287 208 G HA3 0.356 4.319 3.960 0.004 0.000 0.287 208 G C -0.099 174.851 174.900 0.083 0.000 1.019 208 G CA 0.036 45.177 45.100 0.068 0.000 0.806 208 G HN 0.430 nan 8.290 nan 0.000 0.447 209 I N 1.648 122.292 120.570 0.124 0.000 2.813 209 I HA 0.228 4.401 4.170 0.004 0.000 0.287 209 I C 0.593 176.826 176.117 0.193 0.000 1.196 209 I CA 0.384 61.764 61.300 0.133 0.000 1.421 209 I CB 0.548 38.651 38.000 0.170 0.000 1.365 209 I HN 0.069 nan 8.210 nan 0.000 0.591 210 R N 7.256 127.836 120.500 0.134 0.000 2.750 210 R HA 0.834 5.177 4.340 0.004 0.000 0.281 210 R C -1.283 175.076 176.300 0.099 0.000 0.972 210 R CA -0.897 55.286 56.100 0.137 0.000 0.912 210 R CB 1.956 32.283 30.300 0.045 0.000 1.187 210 R HN 0.572 nan 8.270 nan 0.000 0.464 211 M N 0.599 120.290 119.600 0.152 0.000 2.465 211 M HA 0.391 4.874 4.480 0.004 0.000 0.284 211 M C -1.191 175.226 176.300 0.195 0.000 1.212 211 M CA -1.017 54.362 55.300 0.132 0.000 0.910 211 M CB 2.262 34.926 32.600 0.106 0.000 1.725 211 M HN 0.573 nan 8.290 nan 0.000 0.477 212 H N 1.324 120.453 119.070 0.098 0.000 3.359 212 H HA -0.070 4.489 4.556 0.004 0.000 0.377 212 H C -0.127 175.248 175.328 0.078 0.000 1.264 212 H CA -0.011 56.072 56.048 0.058 0.000 1.271 212 H CB -0.681 29.088 29.762 0.012 0.000 1.531 212 H HN 0.769 nan 8.280 nan 0.000 0.437 213 L N 3.335 124.698 121.223 0.234 0.000 1.976 213 L HA -0.158 4.185 4.340 0.004 0.000 0.223 213 L C -0.075 176.879 176.870 0.139 0.000 1.081 213 L CA 2.884 57.836 54.840 0.185 0.000 0.784 213 L CB -1.836 40.316 42.059 0.156 0.000 0.896 213 L HN 0.422 nan 8.230 nan 0.000 0.438 214 P HA -0.145 nan 4.420 nan 0.000 0.217 214 P C 1.901 179.217 177.300 0.027 0.000 1.148 214 P CA 1.495 64.620 63.100 0.042 0.000 0.834 214 P CB -0.179 31.504 31.700 -0.029 0.000 0.783 215 C N -1.162 118.150 119.300 0.020 0.000 2.476 215 C HA -0.064 4.399 4.460 0.004 0.000 0.278 215 C C 2.829 177.830 174.990 0.018 0.000 1.274 215 C CA 0.955 59.971 59.018 -0.003 0.000 1.713 215 C CB -1.582 26.161 27.740 0.005 0.000 2.039 215 C HN 0.203 nan 8.230 nan 0.000 0.484 216 V N 1.646 121.613 119.914 0.090 0.000 2.407 216 V HA -0.087 4.036 4.120 0.004 0.000 0.248 216 V C 2.408 178.631 176.094 0.215 0.000 1.055 216 V CA 2.366 64.762 62.300 0.160 0.000 1.049 216 V CB -1.191 30.811 31.823 0.298 0.000 0.662 216 V HN 0.421 nan 8.190 nan 0.000 0.455 217 A N 0.601 123.517 122.820 0.160 0.000 1.851 217 A HA -0.264 4.059 4.320 0.004 0.000 0.216 217 A C 2.428 180.069 177.584 0.095 0.000 1.195 217 A CA 2.574 54.694 52.037 0.138 0.000 0.622 217 A CB -0.838 18.230 19.000 0.113 0.000 0.831 217 A HN 0.669 nan 8.150 nan 0.000 0.444 218 K N -2.086 118.346 120.400 0.053 0.000 2.001 218 K HA -0.197 4.126 4.320 0.004 0.000 0.208 218 K C 2.012 178.594 176.600 -0.030 0.000 1.048 218 K CA 1.675 57.972 56.287 0.016 0.000 0.932 218 K CB -0.443 32.062 32.500 0.008 0.000 0.715 218 K HN 0.459 nan 8.250 nan 0.000 0.437 219 Y N 0.378 120.540 120.300 -0.230 0.000 2.114 219 Y HA -0.221 4.332 4.550 0.004 0.000 0.282 219 Y C 1.163 176.796 175.900 -0.444 0.000 1.165 219 Y CA 1.799 59.638 58.100 -0.434 0.000 1.148 219 Y CB -0.176 37.847 38.460 -0.729 0.000 0.972 219 Y HN 0.043 nan 8.280 nan 0.000 0.504 220 F N 0.615 120.468 119.950 -0.163 0.000 2.645 220 F HA 0.218 4.747 4.527 0.004 0.000 0.300 220 F C 0.941 176.670 175.800 -0.119 0.000 1.115 220 F CA -0.354 57.522 58.000 -0.207 0.000 1.355 220 F CB -0.823 38.103 39.000 -0.123 0.000 1.026 220 F HN -0.023 nan 8.300 nan 0.000 0.536 221 Q N 0.371 120.182 119.800 0.018 0.000 2.300 221 Q HA 0.035 4.378 4.340 0.004 0.000 0.280 221 Q C 0.944 176.949 176.000 0.008 0.000 1.033 221 Q CA 0.643 56.462 55.803 0.026 0.000 0.903 221 Q CB 0.449 29.189 28.738 0.003 0.000 1.195 221 Q HN 0.335 nan 8.270 nan 0.000 0.386 222 S N 2.003 117.717 115.700 0.023 0.000 3.521 222 S HA -0.180 4.293 4.470 0.004 0.000 0.328 222 S C -0.508 174.100 174.600 0.012 0.000 1.165 222 S CA 1.119 59.326 58.200 0.012 0.000 0.941 222 S CB -1.169 62.030 63.200 -0.002 0.000 0.951 222 S HN 0.805 nan 8.310 nan 0.000 0.539 223 N N 0.093 118.812 118.700 0.032 0.000 2.372 223 N HA 0.636 5.378 4.740 0.004 0.000 0.285 223 N C 0.442 175.979 175.510 0.044 0.000 1.008 223 N CA 0.275 53.347 53.050 0.037 0.000 0.880 223 N CB 1.619 40.139 38.487 0.054 0.000 1.239 223 N HN 0.175 nan 8.380 nan 0.000 0.484 224 A N 2.827 125.667 122.820 0.034 0.000 2.169 224 A HA 0.019 4.342 4.320 0.004 0.000 0.212 224 A C 0.703 178.309 177.584 0.037 0.000 1.153 224 A CA 0.836 52.890 52.037 0.028 0.000 0.756 224 A CB 0.009 19.022 19.000 0.021 0.000 0.813 224 A HN 0.642 nan 8.150 nan 0.000 0.471 225 E N 0.101 120.337 120.200 0.061 0.000 3.666 225 E HA 0.311 4.664 4.350 0.004 0.000 0.230 225 E C -3.005 173.670 176.600 0.124 0.000 1.235 225 E CA -2.277 54.182 56.400 0.099 0.000 1.096 225 E CB 0.431 30.209 29.700 0.130 0.000 1.287 225 E HN 0.062 nan 8.360 nan 0.000 0.406 226 P HA 0.076 nan 4.420 nan 0.000 0.262 226 P C -0.822 176.524 177.300 0.076 0.000 1.199 226 P CA 0.280 63.337 63.100 -0.071 0.000 0.763 226 P CB 0.505 31.794 31.700 -0.684 0.000 0.790 227 R N 2.201 122.905 120.500 0.340 0.000 2.599 227 R HA 0.387 4.730 4.340 0.004 0.000 0.295 227 R C -0.448 176.173 176.300 0.536 0.000 0.963 227 R CA -0.825 55.476 56.100 0.334 0.000 0.883 227 R CB 1.449 31.855 30.300 0.177 0.000 1.171 227 R HN 0.494 nan 8.270 nan 0.000 0.450 228 C N 5.587 125.188 119.300 0.501 0.000 2.601 228 C HA 0.081 4.544 4.460 0.004 0.000 0.405 228 C C -1.001 174.176 174.990 0.312 0.000 1.441 228 C CA -1.431 57.909 59.018 0.536 0.000 1.555 228 C CB -0.003 28.068 27.740 0.552 0.000 2.450 228 C HN 0.677 nan 8.230 nan 0.000 0.614 229 P HA -0.127 nan 4.420 nan 0.000 0.215 229 P C 0.026 177.393 177.300 0.112 0.000 1.157 229 P CA 1.489 64.643 63.100 0.090 0.000 0.868 229 P CB -0.135 31.405 31.700 -0.267 0.000 0.788 230 H N -0.892 118.201 119.070 0.039 0.000 2.723 230 H HA 0.327 4.885 4.556 0.004 0.000 0.294 230 H C 1.009 176.385 175.328 0.080 0.000 1.079 230 H CA 0.002 56.080 56.048 0.051 0.000 1.411 230 H CB -0.204 29.585 29.762 0.046 0.000 1.439 230 H HN 0.364 nan 8.280 nan 0.000 0.474 231 C N 3.183 122.374 119.300 -0.182 0.000 5.833 231 C HA -0.229 4.234 4.460 0.004 0.000 0.243 231 C C 1.419 176.394 174.990 -0.025 0.000 1.619 231 C CA 0.609 59.567 59.018 -0.099 0.000 1.419 231 C CB -2.257 25.487 27.740 0.007 0.000 2.470 231 C HN 1.136 nan 8.230 nan 0.000 0.584 232 N N 1.357 120.075 118.700 0.031 0.000 2.690 232 N HA -0.250 4.492 4.740 0.004 0.000 0.249 232 N C -0.335 175.141 175.510 -0.057 0.000 1.125 232 N CA 1.680 54.742 53.050 0.021 0.000 0.794 232 N CB -1.359 37.115 38.487 -0.022 0.000 1.152 232 N HN 0.971 nan 8.380 nan 0.000 0.571 233 D N -0.249 120.138 120.400 -0.022 0.000 2.368 233 D HA 0.089 4.732 4.640 0.004 0.000 0.240 233 D C 0.037 176.318 176.300 -0.032 0.000 1.169 233 D CA 0.152 54.094 54.000 -0.097 0.000 0.906 233 D CB 0.237 41.037 40.800 -0.000 0.000 1.187 233 D HN 0.119 nan 8.370 nan 0.000 0.435 234 Y N 0.818 121.164 120.300 0.077 0.000 2.597 234 Y HA 0.003 4.555 4.550 0.004 0.000 0.336 234 Y C 0.606 176.545 175.900 0.065 0.000 1.216 234 Y CA -0.220 57.921 58.100 0.068 0.000 1.463 234 Y CB 0.409 38.875 38.460 0.010 0.000 1.303 234 Y HN 0.294 nan 8.280 nan 0.000 0.576 235 W N 6.995 128.290 121.300 -0.010 0.000 2.387 235 W HA 0.156 4.819 4.660 0.004 0.000 0.310 235 W C -1.887 174.497 176.519 -0.224 0.000 1.181 235 W CA -2.344 54.899 57.345 -0.169 0.000 1.333 235 W CB 1.441 30.640 29.460 -0.434 0.000 1.286 235 W HN 0.543 nan 8.180 nan 0.000 0.455 236 P HA -0.121 nan 4.420 nan 0.000 0.223 236 P C 0.171 177.094 177.300 -0.627 0.000 1.151 236 P CA 1.421 64.084 63.100 -0.729 0.000 0.787 236 P CB 0.345 31.447 31.700 -0.996 0.000 0.788 237 H N -0.256 118.580 119.070 -0.390 0.000 2.595 237 H HA 0.267 4.826 4.556 0.004 0.000 0.346 237 H C 0.161 175.529 175.328 0.067 0.000 1.181 237 H CA -0.900 55.072 56.048 -0.128 0.000 1.242 237 H CB 0.972 30.674 29.762 -0.100 0.000 1.652 237 H HN 0.072 nan 8.280 nan 0.000 0.548 238 E N 1.793 122.123 120.200 0.217 0.000 2.299 238 E HA 0.082 4.435 4.350 0.004 0.000 0.272 238 E C -0.652 176.071 176.600 0.205 0.000 1.043 238 E CA -0.534 55.961 56.400 0.158 0.000 0.895 238 E CB 0.239 30.002 29.700 0.106 0.000 1.011 238 E HN 0.267 nan 8.360 nan 0.000 0.432 239 I N 7.908 128.583 120.570 0.175 0.000 2.436 239 I HA 0.110 4.282 4.170 0.004 0.000 0.289 239 I C -1.966 174.240 176.117 0.148 0.000 1.083 239 I CA -1.780 59.631 61.300 0.186 0.000 1.372 239 I CB 0.654 38.739 38.000 0.142 0.000 1.408 239 I HN 0.507 nan 8.210 nan 0.000 0.516 240 P HA 0.180 nan 4.420 nan 0.000 0.272 240 P C -0.984 176.380 177.300 0.106 0.000 1.230 240 P CA -0.534 62.640 63.100 0.123 0.000 0.788 240 P CB 0.503 32.283 31.700 0.134 0.000 0.949 241 K N 0.782 121.231 120.400 0.082 0.000 2.234 241 K HA 0.339 4.661 4.320 0.004 0.000 0.277 241 K C -0.190 176.452 176.600 0.070 0.000 1.038 241 K CA -0.868 55.456 56.287 0.062 0.000 0.888 241 K CB 1.006 33.526 32.500 0.034 0.000 1.091 241 K HN 0.283 nan 8.250 nan 0.000 0.467 242 V N 3.618 123.575 119.914 0.071 0.000 2.901 242 V HA 0.060 4.183 4.120 0.004 0.000 0.307 242 V C -0.015 176.146 176.094 0.112 0.000 1.084 242 V CA -0.234 62.126 62.300 0.099 0.000 1.184 242 V CB 0.179 32.049 31.823 0.078 0.000 0.941 242 V HN 0.624 nan 8.190 nan 0.000 0.493 243 F N 4.347 124.303 119.950 0.010 0.000 2.553 243 F HA 0.453 4.982 4.527 0.003 0.000 0.356 243 F C 0.244 176.045 175.800 0.002 0.000 1.142 243 F CA 1.026 59.029 58.000 0.005 0.000 1.322 243 F CB 0.656 39.658 39.000 0.005 0.000 1.126 243 F HN 1.002 nan 8.300 nan 0.000 0.599 244 D N 5.424 125.384 120.400 -0.733 0.000 2.803 244 D HA 0.349 4.992 4.640 0.004 0.000 0.218 244 D C -2.954 172.938 176.300 -0.679 0.000 1.245 244 D CA -1.589 52.146 54.000 -0.442 0.000 0.821 244 D CB 1.662 42.326 40.800 -0.227 0.000 1.626 244 D HN 0.096 nan 8.370 nan 0.000 0.487 245 P HA 0.264 nan 4.420 nan 0.000 0.265 245 P C -0.857 176.304 177.300 -0.232 0.000 1.222 245 P CA 0.240 63.197 63.100 -0.239 0.000 0.767 245 P CB 0.628 32.284 31.700 -0.073 0.000 0.801 246 E N 0.000 120.044 120.200 -0.260 0.000 2.725 246 E HA 0.000 4.353 4.350 0.004 0.000 0.291 246 E CA 0.000 56.283 56.400 -0.194 0.000 0.976 246 E CB 0.000 29.588 29.700 -0.187 0.000 0.812 246 E HN 0.000 nan 8.360 nan 0.000 0.440