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 1jnb_1_J DATA FIRST_RESID 11 DATA SEQUENCE SINEIQRQKR NRWFIHYLNY LQSLAYQLFE WENLPPTINP SFLEKSIHQF DATA SEQUENCE GYVGFYKDPV ISYIACNGAL SGQRDVYNQA TVFRAASPVY QKEFKLYNYR DATA SEQUENCE DMKEEDMGVV IYNNDMAFPT TPTLELFAAE LAELKEIISV NQNAQKTPVL DATA SEQUENCE IRANDNNQLS LKQVYNQYEG NAPVIFAHEA LDSDSIEVFK TDAPYVVDKL DATA SEQUENCE NAQKNAVWNE MMTFLGIKXX XXXXXXXXXX XXXXXXDEQI ESSGTVFLKS DATA SEQUENCE REEACEKINE LYGLNVKVKF RYDIV 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.600 174.600 -0.001 0.000 1.055 11 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 11 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 12 I N 2.472 123.042 120.570 0.000 0.000 3.074 12 I HA 0.623 4.793 4.170 0.000 0.000 0.310 12 I C 0.174 176.293 176.117 0.002 0.000 1.153 12 I CA -1.029 60.273 61.300 0.003 0.000 0.993 12 I CB 2.408 40.412 38.000 0.008 0.000 1.237 12 I HN 0.619 nan 8.210 nan 0.000 0.443 13 N N 0.480 119.183 118.700 0.004 0.000 2.143 13 N HA -0.005 4.735 4.740 0.000 0.000 0.294 13 N C 0.821 176.335 175.510 0.006 0.000 0.929 13 N CA 0.196 53.248 53.050 0.003 0.000 0.723 13 N CB 0.622 39.109 38.487 -0.000 0.000 1.981 13 N HN 0.563 nan 8.380 nan 0.000 0.854 14 E N 1.459 121.663 120.200 0.008 0.000 2.086 14 E HA 0.150 4.500 4.350 0.000 0.000 0.190 14 E C 1.786 178.395 176.600 0.016 0.000 0.975 14 E CA 0.685 57.091 56.400 0.010 0.000 0.813 14 E CB 0.321 30.026 29.700 0.009 0.000 0.768 14 E HN 0.259 nan 8.360 nan 0.000 0.457 15 I N 1.422 122.003 120.570 0.017 0.000 2.226 15 I HA -0.288 3.882 4.170 0.000 0.000 0.245 15 I C 2.670 178.808 176.117 0.035 0.000 1.100 15 I CA 1.183 62.498 61.300 0.024 0.000 1.374 15 I CB -0.285 37.727 38.000 0.021 0.000 1.057 15 I HN 0.109 nan 8.210 nan 0.000 0.413 16 Q N 1.213 121.033 119.800 0.033 0.000 2.515 16 Q HA -0.160 4.180 4.340 0.000 0.000 0.215 16 Q C 2.041 178.071 176.000 0.050 0.000 0.983 16 Q CA 1.005 56.834 55.803 0.044 0.000 0.905 16 Q CB 0.101 28.857 28.738 0.029 0.000 0.961 16 Q HN 0.482 nan 8.270 nan 0.000 0.503 17 R N -0.961 119.563 120.500 0.040 0.000 2.140 17 R HA 0.012 4.352 4.340 0.000 0.000 0.213 17 R C 1.988 178.321 176.300 0.055 0.000 1.059 17 R CA 0.737 56.860 56.100 0.039 0.000 1.000 17 R CB 0.078 30.392 30.300 0.023 0.000 0.910 17 R HN 0.354 nan 8.270 nan 0.000 0.455 18 Q N 0.751 120.584 119.800 0.054 0.000 2.187 18 Q HA -0.063 4.277 4.340 0.000 0.000 0.199 18 Q C 1.925 177.975 176.000 0.083 0.000 0.957 18 Q CA 0.932 56.771 55.803 0.059 0.000 0.857 18 Q CB 0.172 28.934 28.738 0.040 0.000 0.929 18 Q HN 0.187 nan 8.270 nan 0.000 0.453 19 K N 1.206 121.665 120.400 0.098 0.000 2.025 19 K HA -0.155 4.165 4.320 0.000 0.000 0.207 19 K C 1.947 178.696 176.600 0.249 0.000 1.049 19 K CA 1.098 57.478 56.287 0.154 0.000 0.933 19 K CB 0.114 32.709 32.500 0.158 0.000 0.714 19 K HN 0.042 nan 8.250 nan 0.000 0.438 20 R N 0.523 121.144 120.500 0.201 0.000 2.117 20 R HA -0.102 4.238 4.340 0.000 0.000 0.243 20 R C 2.021 178.495 176.300 0.291 0.000 1.143 20 R CA 1.654 57.890 56.100 0.227 0.000 0.968 20 R CB -0.395 29.977 30.300 0.121 0.000 0.863 20 R HN 0.319 nan 8.270 nan 0.000 0.444 21 N N 0.461 119.296 118.700 0.225 0.000 2.300 21 N HA -0.091 4.649 4.740 0.000 0.000 0.179 21 N C 1.670 177.328 175.510 0.246 0.000 1.016 21 N CA 0.625 53.838 53.050 0.270 0.000 0.876 21 N CB -0.096 38.501 38.487 0.183 0.000 0.979 21 N HN 0.238 nan 8.380 nan 0.000 0.432 22 R N -0.247 120.338 120.500 0.142 0.000 2.096 22 R HA -0.095 4.245 4.340 0.000 0.000 0.235 22 R C 1.646 177.901 176.300 -0.075 0.000 1.127 22 R CA 1.197 57.287 56.100 -0.017 0.000 0.968 22 R CB -0.063 30.165 30.300 -0.121 0.000 0.861 22 R HN 0.254 nan 8.270 nan 0.000 0.440 23 W N -0.738 120.641 121.300 0.130 0.000 2.453 23 W HA -0.081 4.579 4.660 0.000 0.000 0.289 23 W C 1.866 178.576 176.519 0.318 0.000 1.215 23 W CA 0.229 57.673 57.345 0.165 0.000 1.297 23 W CB -0.343 29.246 29.460 0.215 0.000 1.113 23 W HN 0.053 nan 8.180 nan 0.000 0.551 24 F N 1.028 121.216 119.950 0.396 0.000 2.069 24 F HA -0.222 4.305 4.527 0.000 0.000 0.298 24 F C 1.978 177.925 175.800 0.245 0.000 1.113 24 F CA 1.742 59.938 58.000 0.328 0.000 1.214 24 F CB -0.950 38.172 39.000 0.203 0.000 0.978 24 F HN -0.214 nan 8.300 nan 0.000 0.474 25 I N -0.256 120.289 120.570 -0.042 0.000 2.208 25 I HA -0.366 3.804 4.170 0.000 0.000 0.245 25 I C 2.528 178.550 176.117 -0.159 0.000 1.097 25 I CA 1.826 63.007 61.300 -0.198 0.000 1.363 25 I CB -0.831 37.134 38.000 -0.059 0.000 1.051 25 I HN 0.277 nan 8.210 nan 0.000 0.413 26 H N 0.779 119.729 119.070 -0.200 0.000 2.251 26 H HA -0.278 4.278 4.556 0.000 0.000 0.294 26 H C 2.155 177.381 175.328 -0.171 0.000 1.078 26 H CA 2.293 58.163 56.048 -0.297 0.000 1.246 26 H CB -0.688 28.733 29.762 -0.568 0.000 1.358 26 H HN 0.331 nan 8.280 nan 0.000 0.488 27 Y N -0.824 119.471 120.300 -0.008 0.000 2.224 27 Y HA -0.180 4.370 4.550 0.000 0.000 0.289 27 Y C 2.590 178.452 175.900 -0.062 0.000 1.146 27 Y CA 0.738 58.868 58.100 0.051 0.000 1.182 27 Y CB -0.304 38.322 38.460 0.277 0.000 0.983 27 Y HN 0.275 nan 8.280 nan 0.000 0.524 28 L N 0.709 121.875 121.223 -0.094 0.000 2.017 28 L HA -0.224 4.116 4.340 0.000 0.000 0.208 28 L C 1.783 178.549 176.870 -0.173 0.000 1.073 28 L CA 1.822 56.533 54.840 -0.214 0.000 0.745 28 L CB -0.974 40.796 42.059 -0.481 0.000 0.894 28 L HN 0.173 nan 8.230 nan 0.000 0.432 29 N N -1.491 117.106 118.700 -0.172 0.000 2.188 29 N HA -0.225 4.515 4.740 0.000 0.000 0.184 29 N C 1.867 177.314 175.510 -0.104 0.000 1.018 29 N CA 1.352 54.320 53.050 -0.137 0.000 0.858 29 N CB -0.456 37.964 38.487 -0.112 0.000 0.989 29 N HN 0.442 nan 8.380 nan 0.000 0.426 30 Y N 1.891 122.024 120.300 -0.279 0.000 2.200 30 Y HA 0.027 4.577 4.550 0.000 0.000 0.290 30 Y C 2.159 177.980 175.900 -0.131 0.000 1.137 30 Y CA 0.922 58.888 58.100 -0.224 0.000 1.163 30 Y CB -0.522 37.739 38.460 -0.331 0.000 0.988 30 Y HN -0.057 nan 8.280 nan 0.000 0.518 31 L N -0.405 120.709 121.223 -0.181 0.000 2.056 31 L HA -0.244 4.096 4.340 0.000 0.000 0.207 31 L C 2.503 179.111 176.870 -0.437 0.000 1.078 31 L CA 1.567 56.209 54.840 -0.331 0.000 0.749 31 L CB -0.596 41.337 42.059 -0.209 0.000 0.901 31 L HN 0.219 nan 8.230 nan 0.000 0.433 32 Q N -0.261 119.267 119.800 -0.453 0.000 2.050 32 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 32 Q C 2.437 177.805 176.000 -1.053 0.000 0.980 32 Q CA 2.072 57.375 55.803 -0.833 0.000 0.840 32 Q CB -0.135 28.191 28.738 -0.687 0.000 0.898 32 Q HN 0.590 nan 8.270 nan 0.000 0.424 33 S N 0.285 115.660 115.700 -0.541 0.000 2.399 33 S HA -0.114 4.356 4.470 0.000 0.000 0.231 33 S C 1.876 176.313 174.600 -0.272 0.000 1.022 33 S CA 0.789 58.810 58.200 -0.298 0.000 0.983 33 S CB -0.317 62.839 63.200 -0.074 0.000 0.803 33 S HN 0.288 nan 8.310 nan 0.000 0.480 34 L N 0.733 121.740 121.223 -0.361 0.000 2.131 34 L HA 0.106 4.446 4.340 0.000 0.000 0.206 34 L C 3.128 179.787 176.870 -0.352 0.000 1.087 34 L CA 0.888 55.531 54.840 -0.329 0.000 0.767 34 L CB -0.776 41.020 42.059 -0.437 0.000 0.917 34 L HN 0.470 nan 8.230 nan 0.000 0.441 35 A N -0.110 122.411 122.820 -0.499 0.000 1.845 35 A HA -0.251 4.069 4.320 0.000 0.000 0.215 35 A C 2.053 179.342 177.584 -0.492 0.000 1.195 35 A CA 1.480 53.172 52.037 -0.576 0.000 0.616 35 A CB -1.175 17.375 19.000 -0.749 0.000 0.832 35 A HN 0.423 nan 8.150 nan 0.000 0.443 36 Y N -0.301 119.725 120.300 -0.457 0.000 2.298 36 Y HA -0.275 4.275 4.550 0.000 0.000 0.287 36 Y C 2.751 178.650 175.900 -0.001 0.000 1.164 36 Y CA 0.911 58.901 58.100 -0.183 0.000 1.229 36 Y CB -0.085 38.322 38.460 -0.088 0.000 0.977 36 Y HN 0.473 nan 8.280 nan 0.000 0.538 37 Q N 1.778 121.618 119.800 0.066 0.000 2.230 37 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 37 Q C 0.429 176.437 176.000 0.013 0.000 0.963 37 Q CA 0.442 56.278 55.803 0.054 0.000 0.866 37 Q CB -0.219 28.518 28.738 -0.001 0.000 0.931 37 Q HN 0.485 nan 8.270 nan 0.000 0.452 38 L N 1.684 122.850 121.223 -0.095 0.000 2.456 38 L HA 0.118 4.458 4.340 0.000 0.000 0.272 38 L C -0.405 176.331 176.870 -0.223 0.000 1.189 38 L CA -0.230 54.409 54.840 -0.336 0.000 0.846 38 L CB -0.155 41.505 42.059 -0.665 0.000 1.111 38 L HN 0.027 nan 8.230 nan 0.000 0.475 39 F N 0.485 120.520 119.950 0.143 0.000 2.148 39 F HA -0.146 4.381 4.527 0.000 0.000 0.506 39 F C 0.117 175.938 175.800 0.035 0.000 1.272 39 F CA 0.255 58.260 58.000 0.008 0.000 1.627 39 F CB -0.789 38.191 39.000 -0.033 0.000 2.597 39 F HN 0.681 nan 8.300 nan 0.000 0.725 40 E N 3.326 123.601 120.200 0.125 0.000 2.199 40 E HA 0.580 4.930 4.350 0.000 0.000 0.265 40 E C -1.532 175.096 176.600 0.048 0.000 0.882 40 E CA -0.853 55.634 56.400 0.145 0.000 0.759 40 E CB 1.063 30.835 29.700 0.120 0.000 1.148 40 E HN 0.366 nan 8.360 nan 0.000 0.412 41 W N 2.940 124.296 121.300 0.093 0.000 2.390 41 W HA 0.346 5.006 4.660 0.000 0.000 0.312 41 W C 0.176 176.722 176.519 0.044 0.000 1.123 41 W CA -0.484 56.895 57.345 0.057 0.000 1.202 41 W CB 1.061 30.555 29.460 0.057 0.000 1.251 41 W HN 0.441 nan 8.180 nan 0.000 0.511 42 E N 2.722 123.053 120.200 0.219 0.000 2.250 42 E HA 0.275 4.625 4.350 0.000 0.000 0.265 42 E C 0.270 176.951 176.600 0.136 0.000 1.033 42 E CA -0.554 55.929 56.400 0.138 0.000 0.888 42 E CB 0.854 30.597 29.700 0.073 0.000 1.151 42 E HN 0.412 nan 8.360 nan 0.000 0.412 43 N N -0.116 118.638 118.700 0.090 0.000 1.222 43 N HA -0.303 4.437 4.740 0.000 0.000 0.134 43 N C -0.506 175.047 175.510 0.071 0.000 0.787 43 N CA 1.272 54.360 53.050 0.063 0.000 0.929 43 N CB -0.847 37.668 38.487 0.047 0.000 1.170 43 N HN 0.548 nan 8.380 nan 0.000 0.541 44 L N -0.036 121.216 121.223 0.049 0.000 1.827 44 L HA -0.094 4.246 4.340 0.000 0.000 0.479 44 L C -2.134 174.723 176.870 -0.022 0.000 1.002 44 L CA 0.112 54.974 54.840 0.036 0.000 1.221 44 L CB -0.784 41.325 42.059 0.084 0.000 1.417 44 L HN 0.648 nan 8.230 nan 0.000 0.749 45 P HA 0.058 nan 4.420 nan 0.000 0.263 45 P C -2.041 175.232 177.300 -0.045 0.000 1.175 45 P CA -0.642 62.385 63.100 -0.122 0.000 0.761 45 P CB 0.054 31.565 31.700 -0.316 0.000 0.794 46 P HA -0.130 nan 4.420 nan 0.000 0.226 46 P C 1.055 178.342 177.300 -0.022 0.000 1.146 46 P CA 1.321 64.416 63.100 -0.008 0.000 0.773 46 P CB -0.477 31.224 31.700 0.002 0.000 0.772 47 T N -3.562 110.977 114.554 -0.025 0.000 3.148 47 T HA 0.178 4.528 4.350 0.000 0.000 0.253 47 T C 0.871 175.510 174.700 -0.102 0.000 1.134 47 T CA -0.018 62.048 62.100 -0.056 0.000 1.051 47 T CB -0.409 68.432 68.868 -0.046 0.000 0.959 47 T HN 0.041 nan 8.240 nan 0.000 0.525 48 I N 2.229 122.743 120.570 -0.093 0.000 2.378 48 I HA 0.283 4.453 4.170 0.000 0.000 0.291 48 I C 0.012 176.092 176.117 -0.062 0.000 0.992 48 I CA -0.914 60.318 61.300 -0.114 0.000 1.154 48 I CB 1.684 39.601 38.000 -0.139 0.000 1.315 48 I HN 0.187 nan 8.210 nan 0.000 0.448 49 N N 8.958 127.623 118.700 -0.058 0.000 2.402 49 N HA 0.137 4.877 4.740 0.000 0.000 0.259 49 N C -1.472 174.078 175.510 0.066 0.000 1.167 49 N CA -1.387 51.669 53.050 0.011 0.000 0.949 49 N CB 1.037 39.531 38.487 0.013 0.000 1.212 49 N HN 0.364 nan 8.380 nan 0.000 0.493 50 P HA -0.260 nan 4.420 nan 0.000 0.215 50 P C 1.292 178.661 177.300 0.116 0.000 1.157 50 P CA 1.541 64.680 63.100 0.066 0.000 0.874 50 P CB 0.049 31.819 31.700 0.116 0.000 0.790 51 S N -0.434 115.347 115.700 0.134 0.000 2.356 51 S HA -0.207 4.263 4.470 0.000 0.000 0.223 51 S C 2.077 176.730 174.600 0.089 0.000 1.032 51 S CA 0.974 59.249 58.200 0.125 0.000 1.005 51 S CB -2.005 61.264 63.200 0.114 0.000 0.867 51 S HN 0.092 nan 8.310 nan 0.000 0.449 52 F N 2.211 122.154 119.950 -0.012 0.000 2.154 52 F HA -0.086 4.441 4.527 0.000 0.000 0.301 52 F C 2.007 177.796 175.800 -0.019 0.000 1.087 52 F CA 1.457 59.443 58.000 -0.024 0.000 1.274 52 F CB -0.436 38.556 39.000 -0.014 0.000 1.009 52 F HN 0.283 nan 8.300 nan 0.000 0.485 53 L N 0.988 122.337 121.223 0.210 0.000 1.970 53 L HA -0.235 4.105 4.340 0.000 0.000 0.212 53 L C 2.225 179.100 176.870 0.009 0.000 1.071 53 L CA 2.347 57.238 54.840 0.085 0.000 0.751 53 L CB -1.011 41.002 42.059 -0.076 0.000 0.889 53 L HN 0.247 nan 8.230 nan 0.000 0.432 54 E N -0.370 119.876 120.200 0.076 0.000 2.058 54 E HA -0.260 4.090 4.350 0.000 0.000 0.194 54 E C 2.070 178.687 176.600 0.028 0.000 0.997 54 E CA 1.802 58.309 56.400 0.180 0.000 0.801 54 E CB -0.263 29.611 29.700 0.289 0.000 0.746 54 E HN 0.529 nan 8.360 nan 0.000 0.450 55 K N 0.673 120.908 120.400 -0.274 0.000 2.057 55 K HA -0.054 4.266 4.320 0.000 0.000 0.207 55 K C 2.455 178.779 176.600 -0.460 0.000 1.049 55 K CA 1.133 57.002 56.287 -0.698 0.000 0.931 55 K CB -0.211 31.808 32.500 -0.803 0.000 0.714 55 K HN -0.047 nan 8.250 nan 0.000 0.440 56 S N 1.649 117.112 115.700 -0.394 0.000 2.359 56 S HA -0.105 4.365 4.470 0.000 0.000 0.224 56 S C 2.086 176.680 174.600 -0.010 0.000 1.035 56 S CA 1.137 59.209 58.200 -0.213 0.000 1.018 56 S CB -0.271 62.811 63.200 -0.196 0.000 0.876 56 S HN 0.210 nan 8.310 nan 0.000 0.448 57 I N 0.768 121.347 120.570 0.016 0.000 2.179 57 I HA -0.206 3.964 4.170 0.000 0.000 0.242 57 I C 2.444 178.576 176.117 0.025 0.000 1.088 57 I CA 1.281 62.624 61.300 0.073 0.000 1.357 57 I CB -0.580 37.449 38.000 0.048 0.000 1.051 57 I HN 0.356 nan 8.210 nan 0.000 0.409 58 H N 1.235 120.328 119.070 0.039 0.000 2.352 58 H HA -0.071 4.485 4.556 0.000 0.000 0.299 58 H C 0.770 176.096 175.328 -0.004 0.000 1.097 58 H CA 0.977 57.079 56.048 0.090 0.000 1.311 58 H CB -0.172 29.714 29.762 0.206 0.000 1.377 58 H HN 0.478 nan 8.280 nan 0.000 0.504 59 Q N 0.656 120.354 119.800 -0.171 0.000 2.259 59 Q HA 0.211 4.551 4.340 0.000 0.000 0.249 59 Q C -0.422 175.165 176.000 -0.690 0.000 0.914 59 Q CA -0.709 54.789 55.803 -0.509 0.000 0.904 59 Q CB 0.593 28.789 28.738 -0.902 0.000 1.213 59 Q HN 0.206 nan 8.270 nan 0.000 0.428 60 F N -0.292 119.694 119.950 0.060 0.000 2.166 60 F HA -0.270 4.257 4.527 0.000 0.000 0.170 60 F C 0.952 176.795 175.800 0.073 0.000 1.012 60 F CA 0.309 58.308 58.000 -0.002 0.000 0.786 60 F CB -2.100 36.780 39.000 -0.199 0.000 0.847 60 F HN 0.820 nan 8.300 nan 0.000 0.786 61 G N 2.477 111.522 108.800 0.409 0.000 3.911 61 G HA2 -0.324 3.636 3.960 0.000 0.000 0.245 61 G HA3 -0.324 3.636 3.960 0.000 0.000 0.245 61 G C 0.824 176.037 174.900 0.522 0.000 0.892 61 G CA 1.914 47.288 45.100 0.455 0.000 0.727 61 G HN 1.106 nan 8.290 nan 0.000 1.411 62 Y N -1.244 119.225 120.300 0.282 0.000 1.337 62 Y HA -0.148 4.402 4.550 0.000 0.000 0.083 62 Y C 1.310 177.253 175.900 0.071 0.000 0.587 62 Y CA 1.020 59.202 58.100 0.137 0.000 0.231 62 Y CB -1.451 37.133 38.460 0.207 0.000 0.530 62 Y HN 1.289 nan 8.280 nan 0.000 0.832 63 V N -1.671 118.456 119.914 0.354 0.000 3.101 63 V HA 0.107 4.227 4.120 0.000 0.000 0.448 63 V C 0.057 176.082 176.094 -0.115 0.000 0.682 63 V CA -0.005 62.400 62.300 0.176 0.000 1.983 63 V CB -1.202 30.706 31.823 0.141 0.000 2.462 63 V HN 1.441 nan 8.190 nan 0.000 0.492 64 G N 4.141 112.748 108.800 -0.322 0.000 2.348 64 G HA2 0.683 4.643 3.960 0.000 0.000 0.312 64 G HA3 0.683 4.643 3.960 0.000 0.000 0.312 64 G C -1.137 173.733 174.900 -0.049 0.000 1.126 64 G CA -0.529 44.112 45.100 -0.766 0.000 0.865 64 G HN 1.029 nan 8.290 nan 0.000 0.474 65 F N 3.545 123.464 119.950 -0.052 0.000 2.382 65 F HA 0.578 5.105 4.527 0.000 0.000 0.361 65 F C -1.261 174.705 175.800 0.276 0.000 1.109 65 F CA -1.140 56.908 58.000 0.080 0.000 1.031 65 F CB 1.111 40.111 39.000 -0.001 0.000 1.234 65 F HN 0.454 nan 8.300 nan 0.000 0.445 66 Y N 5.770 126.072 120.300 0.004 0.000 2.462 66 Y HA 0.350 4.900 4.550 0.000 0.000 0.346 66 Y C -0.840 174.927 175.900 -0.222 0.000 0.976 66 Y CA -1.705 56.338 58.100 -0.095 0.000 1.044 66 Y CB 1.484 39.724 38.460 -0.367 0.000 1.230 66 Y HN 0.536 nan 8.280 nan 0.000 0.455 67 K N 4.991 124.887 120.400 -0.839 0.000 2.222 67 K HA 0.146 4.466 4.320 0.000 0.000 0.243 67 K C -0.823 174.990 176.600 -1.311 0.000 1.160 67 K CA -0.271 55.422 56.287 -0.989 0.000 1.090 67 K CB -0.299 31.736 32.500 -0.776 0.000 1.694 67 K HN 0.812 nan 8.250 nan 0.000 0.361 68 D N 3.459 123.180 120.400 -1.132 0.000 2.533 68 D HA -0.053 4.587 4.640 0.000 0.000 0.236 68 D C -1.173 174.864 176.300 -0.439 0.000 1.137 68 D CA -1.245 52.357 54.000 -0.662 0.000 0.867 68 D CB 1.135 41.852 40.800 -0.138 0.000 1.170 68 D HN 0.308 nan 8.370 nan 0.000 0.474 69 P HA -0.127 nan 4.420 nan 0.000 0.228 69 P C 0.660 177.873 177.300 -0.144 0.000 1.151 69 P CA 0.607 63.586 63.100 -0.202 0.000 0.770 69 P CB 0.404 32.033 31.700 -0.118 0.000 0.786 70 V N -0.284 119.564 119.914 -0.110 0.000 2.939 70 V HA 0.066 4.186 4.120 0.000 0.000 0.228 70 V C 2.451 178.491 176.094 -0.090 0.000 1.162 70 V CA 0.473 62.730 62.300 -0.073 0.000 1.222 70 V CB -0.725 31.086 31.823 -0.020 0.000 1.053 70 V HN -0.135 nan 8.190 nan 0.000 0.504 71 I N 0.388 120.913 120.570 -0.076 0.000 3.176 71 I HA 0.013 4.183 4.170 0.000 0.000 0.275 71 I C 1.338 177.352 176.117 -0.172 0.000 1.298 71 I CA 0.896 62.136 61.300 -0.100 0.000 1.445 71 I CB -0.216 37.733 38.000 -0.085 0.000 1.075 71 I HN 0.504 nan 8.210 nan 0.000 0.482 72 S N -0.575 114.975 115.700 -0.251 0.000 3.630 72 S HA -0.259 4.211 4.470 0.000 0.000 0.634 72 S C -0.104 174.221 174.600 -0.459 0.000 2.333 72 S CA -0.208 57.764 58.200 -0.381 0.000 2.607 72 S CB -1.016 62.044 63.200 -0.234 0.000 0.329 72 S HN 0.288 nan 8.310 nan 0.000 1.712 73 Y N 1.476 121.594 120.300 -0.303 0.000 2.717 73 Y HA 0.435 4.985 4.550 0.000 0.000 0.330 73 Y C 0.904 176.538 175.900 -0.444 0.000 1.217 73 Y CA 0.787 58.628 58.100 -0.431 0.000 1.506 73 Y CB 0.064 38.273 38.460 -0.418 0.000 1.268 73 Y HN 0.460 nan 8.280 nan 0.000 0.561 74 I N 1.777 122.128 120.570 -0.366 0.000 2.894 74 I HA 0.604 4.774 4.170 0.000 0.000 0.302 74 I C -0.889 175.048 176.117 -0.299 0.000 1.188 74 I CA -1.324 59.771 61.300 -0.341 0.000 1.014 74 I CB 2.307 40.066 38.000 -0.401 0.000 1.242 74 I HN 0.573 nan 8.210 nan 0.000 0.430 75 A N 3.765 126.461 122.820 -0.207 0.000 2.277 75 A HA 0.714 5.034 4.320 0.000 0.000 0.318 75 A C -0.489 177.164 177.584 0.114 0.000 1.339 75 A CA -0.464 51.566 52.037 -0.011 0.000 0.875 75 A CB 0.368 19.411 19.000 0.072 0.000 1.158 75 A HN 0.845 nan 8.150 nan 0.000 0.514 76 C N 1.359 120.791 119.300 0.219 0.000 2.614 76 C HA 0.775 5.235 4.460 0.000 0.000 0.320 76 C C -0.381 174.896 174.990 0.478 0.000 1.200 76 C CA -1.293 57.936 59.018 0.352 0.000 1.700 76 C CB 1.433 29.427 27.740 0.422 0.000 2.275 76 C HN 0.730 nan 8.230 nan 0.000 0.492 77 N N 0.576 119.525 118.700 0.414 0.000 2.430 77 N HA 0.736 5.476 4.740 0.000 0.000 0.292 77 N C 0.190 175.744 175.510 0.074 0.000 1.051 77 N CA 0.284 53.480 53.050 0.243 0.000 0.917 77 N CB 2.151 40.643 38.487 0.008 0.000 1.164 77 N HN 1.178 nan 8.380 nan 0.000 0.484 78 G N -0.336 108.388 108.800 -0.127 0.000 2.694 78 G HA2 0.678 4.638 3.960 0.000 0.000 0.246 78 G HA3 0.678 4.638 3.960 0.000 0.000 0.246 78 G C -1.840 172.865 174.900 -0.325 0.000 1.205 78 G CA -0.315 44.520 45.100 -0.441 0.000 0.891 78 G HN 0.644 nan 8.290 nan 0.000 0.515 79 A N -0.692 121.881 122.820 -0.412 0.000 2.401 79 A HA 0.781 5.101 4.320 0.000 0.000 0.310 79 A C -0.899 176.521 177.584 -0.273 0.000 1.075 79 A CA -0.566 51.437 52.037 -0.056 0.000 0.746 79 A CB 1.280 20.229 19.000 -0.086 0.000 1.277 79 A HN 0.659 nan 8.150 nan 0.000 0.425 80 L N 2.824 123.936 121.223 -0.185 0.000 2.268 80 L HA 0.412 4.752 4.340 0.000 0.000 0.289 80 L C 0.712 177.517 176.870 -0.109 0.000 1.064 80 L CA -0.108 54.590 54.840 -0.238 0.000 0.824 80 L CB 0.532 42.399 42.059 -0.321 0.000 1.202 80 L HN 0.943 nan 8.230 nan 0.000 0.433 81 S N 1.716 117.353 115.700 -0.105 0.000 3.137 81 S HA 0.962 5.432 4.470 0.000 0.000 0.292 81 S C 0.168 174.741 174.600 -0.045 0.000 1.041 81 S CA -0.290 57.872 58.200 -0.063 0.000 0.956 81 S CB 1.499 64.657 63.200 -0.071 0.000 1.360 81 S HN 0.933 nan 8.310 nan 0.000 0.690 82 G N 0.077 108.855 108.800 -0.037 0.000 2.781 82 G HA2 -0.076 3.884 3.960 0.000 0.000 0.683 82 G HA3 -0.076 3.884 3.960 0.000 0.000 0.683 82 G C -0.648 174.237 174.900 -0.024 0.000 1.390 82 G CA -0.233 44.849 45.100 -0.030 0.000 0.850 82 G HN 0.895 nan 8.290 nan 0.000 0.557 83 Q N 0.032 119.817 119.800 -0.025 0.000 2.392 83 Q HA 0.252 4.592 4.340 0.000 0.000 0.262 83 Q C 0.776 176.763 176.000 -0.023 0.000 1.003 83 Q CA -0.469 55.320 55.803 -0.024 0.000 0.888 83 Q CB 0.369 29.091 28.738 -0.028 0.000 1.260 83 Q HN 0.509 nan 8.270 nan 0.000 0.435 84 R N 2.593 123.082 120.500 -0.018 0.000 2.590 84 R HA 0.029 4.369 4.340 0.000 0.000 0.274 84 R C 0.033 176.316 176.300 -0.028 0.000 1.061 84 R CA 0.041 56.134 56.100 -0.012 0.000 1.081 84 R CB 0.131 30.427 30.300 -0.006 0.000 0.984 84 R HN 0.752 nan 8.270 nan 0.000 0.448 85 D N 0.600 120.991 120.400 -0.013 0.000 2.369 85 D HA -0.033 4.607 4.640 0.000 0.000 0.241 85 D C 0.960 177.194 176.300 -0.109 0.000 1.271 85 D CA -0.140 53.831 54.000 -0.049 0.000 0.942 85 D CB 1.101 41.929 40.800 0.045 0.000 1.129 85 D HN 0.100 nan 8.370 nan 0.000 0.476 86 V N 1.502 121.262 119.914 -0.256 0.000 3.078 86 V HA -0.203 3.917 4.120 0.000 0.000 0.265 86 V C 0.576 176.452 176.094 -0.364 0.000 1.122 86 V CA 1.166 63.246 62.300 -0.366 0.000 1.141 86 V CB -0.901 30.580 31.823 -0.569 0.000 0.735 86 V HN 0.440 nan 8.190 nan 0.000 0.498 87 Y N -0.170 120.119 120.300 -0.018 0.000 2.751 87 Y HA 0.364 4.914 4.550 0.000 0.000 0.289 87 Y C 1.173 177.056 175.900 -0.028 0.000 1.110 87 Y CA -0.937 57.151 58.100 -0.021 0.000 1.251 87 Y CB -0.884 37.563 38.460 -0.021 0.000 1.178 87 Y HN 0.374 nan 8.280 nan 0.000 0.540 88 N N 0.164 118.911 118.700 0.078 0.000 2.732 88 N HA -0.257 4.483 4.740 0.000 0.000 0.250 88 N C -0.212 175.325 175.510 0.046 0.000 1.097 88 N CA 0.961 54.036 53.050 0.041 0.000 0.812 88 N CB -0.581 37.924 38.487 0.030 0.000 1.148 88 N HN 0.558 nan 8.380 nan 0.000 0.572 89 Q N -0.157 119.695 119.800 0.085 0.000 2.312 89 Q HA 0.573 4.913 4.340 0.000 0.000 0.236 89 Q C 0.218 176.280 176.000 0.103 0.000 0.965 89 Q CA 0.055 55.925 55.803 0.112 0.000 0.894 89 Q CB 0.940 29.800 28.738 0.203 0.000 1.225 89 Q HN 0.408 nan 8.270 nan 0.000 0.478 90 A N 0.876 123.769 122.820 0.123 0.000 2.351 90 A HA 0.237 4.557 4.320 0.000 0.000 0.257 90 A C 0.428 178.046 177.584 0.056 0.000 1.087 90 A CA -0.128 51.949 52.037 0.067 0.000 0.798 90 A CB 0.556 19.582 19.000 0.044 0.000 1.033 90 A HN 0.824 nan 8.150 nan 0.000 0.488 91 T N 0.040 114.592 114.554 -0.003 0.000 2.969 91 T HA 0.250 4.600 4.350 0.000 0.000 0.250 91 T C 0.039 174.711 174.700 -0.047 0.000 1.021 91 T CA 0.430 62.498 62.100 -0.053 0.000 1.003 91 T CB 0.235 69.070 68.868 -0.056 0.000 1.040 91 T HN 0.361 nan 8.240 nan 0.000 0.492 92 V N 1.979 121.881 119.914 -0.020 0.000 2.656 92 V HA 0.544 4.664 4.120 0.000 0.000 0.307 92 V C -1.480 174.607 176.094 -0.012 0.000 1.051 92 V CA -1.237 61.066 62.300 0.005 0.000 0.893 92 V CB 2.154 33.970 31.823 -0.011 0.000 0.999 92 V HN 0.340 nan 8.190 nan 0.000 0.426 93 F N 4.952 124.777 119.950 -0.209 0.000 2.385 93 F HA 0.547 5.074 4.527 0.000 0.000 0.360 93 F C 0.467 176.058 175.800 -0.348 0.000 1.122 93 F CA -0.533 57.185 58.000 -0.470 0.000 1.090 93 F CB 0.873 39.185 39.000 -1.146 0.000 1.150 93 F HN 0.441 nan 8.300 nan 0.000 0.472 94 R N 5.522 125.634 120.500 -0.646 0.000 2.522 94 R HA 0.602 4.942 4.340 0.000 0.000 0.290 94 R C -0.657 175.344 176.300 -0.498 0.000 1.216 94 R CA -0.518 55.345 56.100 -0.395 0.000 1.250 94 R CB 0.092 30.240 30.300 -0.254 0.000 1.143 94 R HN 0.755 nan 8.270 nan 0.000 0.553 95 A N 2.871 125.498 122.820 -0.322 0.000 2.520 95 A HA 0.440 4.760 4.320 0.000 0.000 0.245 95 A C 0.053 177.602 177.584 -0.059 0.000 1.072 95 A CA 0.298 52.275 52.037 -0.099 0.000 0.761 95 A CB 0.443 19.662 19.000 0.365 0.000 1.004 95 A HN 0.855 nan 8.150 nan 0.000 0.499 96 A N 2.309 125.101 122.820 -0.047 0.000 2.637 96 A HA 0.963 5.283 4.320 0.000 0.000 0.258 96 A C 0.497 178.106 177.584 0.042 0.000 1.250 96 A CA 0.267 52.285 52.037 -0.032 0.000 0.931 96 A CB -0.028 18.923 19.000 -0.081 0.000 1.488 96 A HN 2.969 nan 8.150 nan 0.000 0.464 97 S N -1.715 114.002 115.700 0.027 0.000 3.175 97 S HA -0.049 4.421 4.470 0.000 0.000 0.852 97 S C -2.617 172.024 174.600 0.068 0.000 1.047 97 S CA -0.086 58.149 58.200 0.059 0.000 1.220 97 S CB -2.137 61.125 63.200 0.105 0.000 0.858 97 S HN 1.145 nan 8.310 nan 0.000 0.254 98 P HA 0.429 nan 4.420 nan 0.000 0.272 98 P C 1.338 178.687 177.300 0.081 0.000 1.254 98 P CA 0.702 63.834 63.100 0.053 0.000 0.795 98 P CB 0.419 32.145 31.700 0.043 0.000 1.022 99 V N -3.141 116.817 119.914 0.073 0.000 0.395 99 V HA -0.294 3.826 4.120 0.000 0.000 0.091 99 V C 0.141 176.344 176.094 0.181 0.000 2.724 99 V CA 2.164 64.522 62.300 0.097 0.000 3.804 99 V CB -2.355 29.517 31.823 0.083 0.000 1.063 99 V HN 0.774 nan 8.190 nan 0.000 1.117 100 Y N 1.939 122.253 120.300 0.024 0.000 2.396 100 Y HA 0.646 5.196 4.550 0.000 0.000 0.332 100 Y C -0.428 175.503 175.900 0.051 0.000 1.034 100 Y CA -0.373 57.751 58.100 0.040 0.000 1.057 100 Y CB 1.811 40.304 38.460 0.054 0.000 1.220 100 Y HN 0.507 nan 8.280 nan 0.000 0.440 101 Q N 3.875 123.392 119.800 -0.472 0.000 2.359 101 Q HA 0.840 5.180 4.340 0.000 0.000 0.274 101 Q C -1.709 173.984 176.000 -0.512 0.000 1.074 101 Q CA -1.055 54.548 55.803 -0.334 0.000 0.810 101 Q CB 3.329 31.963 28.738 -0.173 0.000 1.342 101 Q HN 0.481 nan 8.270 nan 0.000 0.427 102 K N 0.064 120.302 120.400 -0.270 0.000 2.736 102 K HA 0.374 4.694 4.320 0.000 0.000 0.290 102 K C -1.490 175.128 176.600 0.029 0.000 1.033 102 K CA -0.379 55.804 56.287 -0.173 0.000 0.852 102 K CB 1.375 33.721 32.500 -0.256 0.000 1.494 102 K HN 0.654 nan 8.250 nan 0.000 0.378 103 E N 0.940 121.158 120.200 0.031 0.000 2.281 103 E HA 0.536 4.886 4.350 0.000 0.000 0.257 103 E C -0.384 176.364 176.600 0.247 0.000 0.971 103 E CA -0.415 56.056 56.400 0.118 0.000 0.839 103 E CB 0.754 30.463 29.700 0.014 0.000 1.238 103 E HN 0.390 nan 8.360 nan 0.000 0.412 104 F N 0.389 120.257 119.950 -0.137 0.000 2.061 104 F HA 0.436 4.963 4.527 0.000 0.000 0.207 104 F C -0.505 175.235 175.800 -0.101 0.000 1.294 104 F CA -0.078 57.817 58.000 -0.175 0.000 1.246 104 F CB 0.379 39.342 39.000 -0.061 0.000 1.941 104 F HN 0.232 nan 8.300 nan 0.000 0.128 105 K N 0.325 120.854 120.400 0.214 0.000 6.529 105 K HA 0.195 4.515 4.320 0.000 0.000 0.830 105 K C -2.087 174.529 176.600 0.028 0.000 1.166 105 K CA -0.259 56.057 56.287 0.048 0.000 0.904 105 K CB -0.302 32.210 32.500 0.020 0.000 1.285 105 K HN 0.234 nan 8.250 nan 0.000 0.453 106 L N 4.174 125.277 121.223 -0.200 0.000 2.346 106 L HA 0.640 4.980 4.340 0.000 0.000 0.276 106 L C -0.177 176.193 176.870 -0.833 0.000 1.006 106 L CA -0.849 53.757 54.840 -0.392 0.000 0.817 106 L CB 0.872 42.682 42.059 -0.415 0.000 1.272 106 L HN 0.748 nan 8.230 nan 0.000 0.421 107 Y N 0.816 121.209 120.300 0.155 0.000 2.609 107 Y HA -0.326 4.224 4.550 0.000 0.000 0.390 107 Y C 0.164 176.156 175.900 0.152 0.000 1.661 107 Y CA 0.016 58.202 58.100 0.145 0.000 1.408 107 Y CB -0.815 37.726 38.460 0.135 0.000 1.966 107 Y HN 0.888 nan 8.280 nan 0.000 0.296 108 N N 1.095 120.021 118.700 0.377 0.000 3.131 108 N HA 0.039 4.779 4.740 0.000 0.000 0.312 108 N C 0.608 176.297 175.510 0.298 0.000 1.433 108 N CA -0.070 53.135 53.050 0.259 0.000 1.141 108 N CB -0.242 38.320 38.487 0.124 0.000 1.431 108 N HN 0.815 nan 8.380 nan 0.000 0.523 109 Y N 2.069 122.567 120.300 0.329 0.000 1.844 109 Y HA -0.387 4.163 4.550 0.000 0.000 0.223 109 Y C 2.009 177.982 175.900 0.122 0.000 1.102 109 Y CA 3.016 61.265 58.100 0.249 0.000 1.022 109 Y CB 0.108 38.749 38.460 0.302 0.000 0.874 109 Y HN 0.451 nan 8.280 nan 0.000 0.522 110 R N -2.796 117.770 120.500 0.110 0.000 2.433 110 R HA -0.063 4.277 4.340 0.000 0.000 0.029 110 R C 1.227 177.600 176.300 0.122 0.000 0.820 110 R CA 0.905 56.982 56.100 -0.038 0.000 3.313 110 R CB -1.228 28.894 30.300 -0.298 0.000 0.894 110 R HN 0.350 nan 8.270 nan 0.000 0.556 111 D N 1.116 121.698 120.400 0.304 0.000 2.378 111 D HA 0.045 4.685 4.640 0.000 0.000 0.222 111 D C 0.571 177.012 176.300 0.235 0.000 0.980 111 D CA 1.008 55.178 54.000 0.283 0.000 0.907 111 D CB 0.249 41.273 40.800 0.373 0.000 0.899 111 D HN 0.110 nan 8.370 nan 0.000 0.527 112 M N -0.576 119.197 119.600 0.289 0.000 2.644 112 M HA 0.348 4.828 4.480 0.000 0.000 0.304 112 M C 0.459 176.862 176.300 0.173 0.000 1.215 112 M CA -0.462 54.955 55.300 0.194 0.000 0.871 112 M CB 2.659 35.372 32.600 0.188 0.000 1.740 112 M HN -0.385 nan 8.290 nan 0.000 0.464 113 K N 0.433 120.913 120.400 0.134 0.000 2.230 113 K HA 0.073 4.393 4.320 0.000 0.000 0.119 113 K C -0.631 176.049 176.600 0.134 0.000 1.800 113 K CA 0.170 56.539 56.287 0.137 0.000 0.991 113 K CB 0.200 32.772 32.500 0.119 0.000 1.857 113 K HN 0.889 nan 8.250 nan 0.000 0.358 114 E N 0.916 121.177 120.200 0.103 0.000 2.478 114 E HA -0.048 4.302 4.350 0.000 0.000 0.262 114 E C 0.487 177.145 176.600 0.097 0.000 1.243 114 E CA 0.318 56.768 56.400 0.082 0.000 1.039 114 E CB 0.495 30.229 29.700 0.057 0.000 0.983 114 E HN 0.037 nan 8.360 nan 0.000 0.479 115 E N 0.915 121.156 120.200 0.068 0.000 2.561 115 E HA -0.003 4.347 4.350 0.000 0.000 0.254 115 E C -0.414 176.224 176.600 0.064 0.000 1.213 115 E CA -0.254 56.181 56.400 0.058 0.000 0.995 115 E CB 0.541 30.245 29.700 0.007 0.000 1.233 115 E HN 0.623 nan 8.360 nan 0.000 0.556 116 D N 0.838 121.277 120.400 0.065 0.000 2.737 116 D HA -0.187 4.453 4.640 0.000 0.000 0.243 116 D C 0.975 177.392 176.300 0.194 0.000 1.109 116 D CA 0.727 54.811 54.000 0.141 0.000 0.702 116 D CB -0.837 40.012 40.800 0.082 0.000 1.068 116 D HN 0.572 nan 8.370 nan 0.000 0.432 117 M N 0.150 119.867 119.600 0.196 0.000 6.297 117 M HA 0.047 4.527 4.480 0.000 0.000 0.338 117 M C 1.256 177.699 176.300 0.239 0.000 0.999 117 M CA 1.950 57.378 55.300 0.214 0.000 0.975 117 M CB -0.853 31.885 32.600 0.230 0.000 0.891 117 M HN 0.792 nan 8.290 nan 0.000 0.943 118 G N -0.914 108.092 108.800 0.343 0.000 3.069 118 G HA2 0.286 4.246 3.960 0.000 0.000 0.686 118 G HA3 0.286 4.246 3.960 0.000 0.000 0.686 118 G C -1.299 173.828 174.900 0.378 0.000 1.161 118 G CA -0.523 44.847 45.100 0.450 0.000 0.804 118 G HN 1.003 nan 8.290 nan 0.000 0.608 119 V N 1.954 122.088 119.914 0.367 0.000 2.932 119 V HA 0.687 4.807 4.120 0.000 0.000 0.307 119 V C 0.115 176.216 176.094 0.011 0.000 1.147 119 V CA -0.955 61.470 62.300 0.209 0.000 0.951 119 V CB 2.221 34.166 31.823 0.204 0.000 1.031 119 V HN 1.098 nan 8.190 nan 0.000 0.426 120 V N 5.169 125.026 119.914 -0.095 0.000 2.347 120 V HA 0.458 4.578 4.120 0.000 0.000 0.280 120 V C -0.028 175.893 176.094 -0.288 0.000 1.021 120 V CA -0.312 61.771 62.300 -0.361 0.000 0.847 120 V CB 1.485 32.941 31.823 -0.612 0.000 0.990 120 V HN 0.676 nan 8.190 nan 0.000 0.444 121 I N 6.263 126.722 120.570 -0.185 0.000 2.281 121 I HA 0.285 4.455 4.170 0.000 0.000 0.293 121 I C -0.098 175.999 176.117 -0.034 0.000 1.085 121 I CA -0.140 61.137 61.300 -0.038 0.000 1.257 121 I CB -0.048 37.984 38.000 0.054 0.000 1.430 121 I HN 0.503 nan 8.210 nan 0.000 0.489 122 Y N 4.689 125.027 120.300 0.064 0.000 2.281 122 Y HA 0.087 4.637 4.550 0.000 0.000 0.337 122 Y C 0.931 176.866 175.900 0.059 0.000 1.304 122 Y CA -0.085 58.057 58.100 0.070 0.000 1.465 122 Y CB 0.576 39.050 38.460 0.023 0.000 1.350 122 Y HN 0.522 nan 8.280 nan 0.000 0.575 123 N N 2.652 121.530 118.700 0.296 0.000 2.524 123 N HA 0.143 4.883 4.740 0.000 0.000 0.261 123 N C -1.692 173.911 175.510 0.155 0.000 0.998 123 N CA -0.453 52.717 53.050 0.200 0.000 0.915 123 N CB 0.159 38.784 38.487 0.229 0.000 1.187 123 N HN 0.875 nan 8.380 nan 0.000 0.507 124 N N 2.384 121.106 118.700 0.036 0.000 4.597 124 N HA -0.192 4.548 4.740 0.000 0.000 0.340 124 N C -1.656 173.778 175.510 -0.128 0.000 1.631 124 N CA 0.352 53.346 53.050 -0.093 0.000 2.984 124 N CB -0.256 38.121 38.487 -0.183 0.000 0.381 124 N HN 0.505 nan 8.380 nan 0.000 0.849 125 D N 2.409 122.694 120.400 -0.193 0.000 2.389 125 D HA 0.282 4.922 4.640 0.000 0.000 0.263 125 D C 0.511 176.589 176.300 -0.370 0.000 1.255 125 D CA 0.852 54.691 54.000 -0.269 0.000 0.914 125 D CB -0.207 40.456 40.800 -0.229 0.000 1.116 125 D HN 0.510 nan 8.370 nan 0.000 0.502 126 M N 0.565 119.901 119.600 -0.441 0.000 4.045 126 M HA -0.108 4.372 4.480 0.000 0.000 0.157 126 M C -0.329 175.743 176.300 -0.379 0.000 1.532 126 M CA -0.316 54.640 55.300 -0.573 0.000 1.096 126 M CB -0.525 31.435 32.600 -1.066 0.000 1.346 126 M HN 0.436 nan 8.290 nan 0.000 0.192 127 A N 4.601 127.369 122.820 -0.088 0.000 3.270 127 A HA 0.217 4.538 4.320 0.000 0.000 0.271 127 A C -0.231 177.572 177.584 0.364 0.000 2.082 127 A CA 0.641 52.842 52.037 0.274 0.000 1.509 127 A CB -0.863 18.451 19.000 0.523 0.000 0.851 127 A HN 0.586 nan 8.150 nan 0.000 0.589 128 F N 1.464 121.534 119.950 0.200 0.000 2.424 128 F HA 0.241 4.768 4.527 0.000 0.000 0.356 128 F C -1.885 174.063 175.800 0.246 0.000 1.110 128 F CA -2.431 55.687 58.000 0.197 0.000 1.161 128 F CB 1.297 40.392 39.000 0.158 0.000 1.115 128 F HN 0.289 nan 8.300 nan 0.000 0.507 129 P HA 0.029 nan 4.420 nan 0.000 0.274 129 P C 0.568 178.076 177.300 0.347 0.000 1.231 129 P CA -0.126 63.162 63.100 0.314 0.000 0.790 129 P CB 0.897 32.721 31.700 0.207 0.000 0.951 130 T N -2.922 111.868 114.554 0.394 0.000 3.081 130 T HA -0.036 4.314 4.350 0.000 0.000 0.255 130 T C 1.491 176.344 174.700 0.255 0.000 1.113 130 T CA 1.020 63.392 62.100 0.453 0.000 1.082 130 T CB -1.146 68.060 68.868 0.563 0.000 0.939 130 T HN 0.160 nan 8.240 nan 0.000 0.506 131 T N 3.382 118.050 114.554 0.190 0.000 2.652 131 T HA -0.022 4.328 4.350 0.000 0.000 0.267 131 T C -0.373 174.375 174.700 0.080 0.000 1.039 131 T CA 1.755 63.917 62.100 0.103 0.000 1.153 131 T CB -1.133 67.779 68.868 0.073 0.000 0.863 131 T HN 0.480 nan 8.240 nan 0.000 0.428 132 P HA -0.080 nan 4.420 nan 0.000 0.218 132 P C 1.409 178.735 177.300 0.044 0.000 1.148 132 P CA 1.285 64.419 63.100 0.057 0.000 0.822 132 P CB -0.254 31.467 31.700 0.035 0.000 0.784 133 T N 0.730 115.305 114.554 0.035 0.000 2.737 133 T HA -0.044 4.306 4.350 0.000 0.000 0.265 133 T C 1.959 176.686 174.700 0.045 0.000 1.038 133 T CA 1.044 63.134 62.100 -0.017 0.000 1.144 133 T CB -0.779 67.984 68.868 -0.175 0.000 0.866 133 T HN 0.054 nan 8.240 nan 0.000 0.434 134 L N 0.940 122.174 121.223 0.019 0.000 2.079 134 L HA -0.152 4.188 4.340 0.000 0.000 0.210 134 L C 2.621 179.550 176.870 0.097 0.000 1.081 134 L CA 1.539 56.386 54.840 0.013 0.000 0.752 134 L CB -0.718 41.309 42.059 -0.054 0.000 0.896 134 L HN 0.406 nan 8.230 nan 0.000 0.433 135 E N -0.008 120.260 120.200 0.114 0.000 2.204 135 E HA -0.219 4.131 4.350 0.000 0.000 0.194 135 E C 2.133 178.889 176.600 0.260 0.000 0.989 135 E CA 0.771 57.302 56.400 0.218 0.000 0.824 135 E CB -0.125 29.712 29.700 0.228 0.000 0.756 135 E HN 0.316 nan 8.360 nan 0.000 0.477 136 L N 0.145 121.455 121.223 0.144 0.000 2.027 136 L HA -0.123 4.217 4.340 0.000 0.000 0.206 136 L C 1.970 178.826 176.870 -0.025 0.000 1.074 136 L CA 1.636 56.494 54.840 0.031 0.000 0.745 136 L CB -0.287 41.750 42.059 -0.037 0.000 0.898 136 L HN -0.041 nan 8.230 nan 0.000 0.433 137 F N -0.372 119.560 119.950 -0.030 0.000 2.259 137 F HA -0.026 4.501 4.527 0.000 0.000 0.298 137 F C 2.463 178.288 175.800 0.043 0.000 1.088 137 F CA 1.012 58.988 58.000 -0.041 0.000 1.358 137 F CB -0.981 37.945 39.000 -0.124 0.000 1.040 137 F HN 0.173 nan 8.300 nan 0.000 0.505 138 A N 0.121 123.117 122.820 0.292 0.000 1.908 138 A HA -0.167 4.153 4.320 0.000 0.000 0.218 138 A C 2.426 180.309 177.584 0.500 0.000 1.181 138 A CA 2.024 54.269 52.037 0.346 0.000 0.627 138 A CB -1.280 17.846 19.000 0.209 0.000 0.818 138 A HN 0.314 nan 8.150 nan 0.000 0.445 139 A N -1.001 122.099 122.820 0.468 0.000 1.873 139 A HA -0.108 4.212 4.320 0.000 0.000 0.215 139 A C 2.002 179.632 177.584 0.077 0.000 1.186 139 A CA 1.581 53.752 52.037 0.223 0.000 0.616 139 A CB -0.466 18.510 19.000 -0.040 0.000 0.823 139 A HN 0.418 nan 8.150 nan 0.000 0.442 140 E N 0.107 120.300 120.200 -0.012 0.000 2.130 140 E HA -0.178 4.172 4.350 0.000 0.000 0.196 140 E C 2.031 178.597 176.600 -0.058 0.000 0.998 140 E CA 1.091 57.440 56.400 -0.084 0.000 0.806 140 E CB -0.340 29.242 29.700 -0.197 0.000 0.738 140 E HN 0.676 nan 8.360 nan 0.000 0.459 141 L N -0.097 121.094 121.223 -0.053 0.000 2.005 141 L HA -0.149 4.191 4.340 0.000 0.000 0.207 141 L C 2.606 179.403 176.870 -0.122 0.000 1.072 141 L CA 1.180 55.895 54.840 -0.208 0.000 0.744 141 L CB -0.575 41.135 42.059 -0.582 0.000 0.895 141 L HN 0.055 nan 8.230 nan 0.000 0.433 142 A N -0.503 122.385 122.820 0.113 0.000 1.940 142 A HA -0.254 4.066 4.320 0.000 0.000 0.219 142 A C 2.267 179.907 177.584 0.094 0.000 1.176 142 A CA 1.766 53.969 52.037 0.277 0.000 0.631 142 A CB -0.536 18.753 19.000 0.481 0.000 0.814 142 A HN 0.448 nan 8.150 nan 0.000 0.446 143 E N -0.296 119.926 120.200 0.036 0.000 2.085 143 E HA -0.180 4.170 4.350 0.000 0.000 0.194 143 E C 1.985 178.555 176.600 -0.050 0.000 0.994 143 E CA 1.204 57.593 56.400 -0.017 0.000 0.801 143 E CB -0.181 29.493 29.700 -0.043 0.000 0.743 143 E HN 0.662 nan 8.360 nan 0.000 0.453 144 L N 0.615 121.797 121.223 -0.068 0.000 1.994 144 L HA -0.207 4.133 4.340 0.000 0.000 0.208 144 L C 2.670 179.466 176.870 -0.124 0.000 1.071 144 L CA 1.320 56.105 54.840 -0.092 0.000 0.745 144 L CB -0.432 41.571 42.059 -0.093 0.000 0.892 144 L HN 0.050 nan 8.230 nan 0.000 0.431 145 K N 0.677 120.982 120.400 -0.158 0.000 2.127 145 K HA -0.278 4.042 4.320 0.000 0.000 0.208 145 K C 1.912 178.378 176.600 -0.224 0.000 1.047 145 K CA 1.866 57.988 56.287 -0.275 0.000 0.927 145 K CB -0.242 31.992 32.500 -0.443 0.000 0.716 145 K HN 0.321 nan 8.250 nan 0.000 0.450 146 E N -0.189 119.935 120.200 -0.128 0.000 2.047 146 E HA -0.130 4.220 4.350 0.000 0.000 0.191 146 E C 2.019 178.567 176.600 -0.087 0.000 0.987 146 E CA 1.423 57.773 56.400 -0.083 0.000 0.799 146 E CB -0.117 29.565 29.700 -0.029 0.000 0.752 146 E HN 0.408 nan 8.360 nan 0.000 0.449 147 I N 1.111 121.629 120.570 -0.087 0.000 2.163 147 I HA -0.313 3.857 4.170 0.000 0.000 0.243 147 I C 2.460 178.510 176.117 -0.111 0.000 1.085 147 I CA 1.067 62.315 61.300 -0.088 0.000 1.347 147 I CB -0.348 37.602 38.000 -0.084 0.000 1.044 147 I HN 0.204 nan 8.210 nan 0.000 0.408 148 I N 0.035 120.526 120.570 -0.131 0.000 2.264 148 I HA -0.332 3.838 4.170 0.000 0.000 0.248 148 I C 2.784 178.816 176.117 -0.141 0.000 1.111 148 I CA 1.341 62.551 61.300 -0.151 0.000 1.382 148 I CB -0.418 37.484 38.000 -0.163 0.000 1.060 148 I HN 0.233 nan 8.210 nan 0.000 0.418 149 S N 0.386 116.006 115.700 -0.132 0.000 2.356 149 S HA -0.138 4.332 4.470 0.000 0.000 0.223 149 S C 2.080 176.634 174.600 -0.077 0.000 1.032 149 S CA 1.335 59.474 58.200 -0.102 0.000 1.005 149 S CB -0.157 62.989 63.200 -0.089 0.000 0.867 149 S HN 0.232 nan 8.310 nan 0.000 0.449 150 V N 2.086 121.955 119.914 -0.075 0.000 2.343 150 V HA -0.144 3.976 4.120 0.000 0.000 0.247 150 V C 2.353 178.401 176.094 -0.076 0.000 1.051 150 V CA 2.149 64.411 62.300 -0.063 0.000 1.036 150 V CB -0.979 30.810 31.823 -0.058 0.000 0.654 150 V HN 0.522 nan 8.190 nan 0.000 0.451 151 N N -0.154 118.480 118.700 -0.110 0.000 2.142 151 N HA -0.174 4.566 4.740 0.000 0.000 0.186 151 N C 1.900 177.323 175.510 -0.144 0.000 1.023 151 N CA 1.524 54.487 53.050 -0.146 0.000 0.852 151 N CB -0.143 38.211 38.487 -0.222 0.000 0.998 151 N HN 0.575 nan 8.380 nan 0.000 0.424 152 Q N 0.097 119.817 119.800 -0.133 0.000 1.985 152 Q HA -0.170 4.170 4.340 0.000 0.000 0.207 152 Q C 1.663 177.647 176.000 -0.027 0.000 0.996 152 Q CA 1.502 57.260 55.803 -0.074 0.000 0.851 152 Q CB -0.416 28.291 28.738 -0.052 0.000 0.921 152 Q HN 0.486 nan 8.270 nan 0.000 0.418 153 N N 0.472 119.154 118.700 -0.031 0.000 2.192 153 N HA -0.184 4.557 4.740 0.000 0.000 0.188 153 N C 1.741 177.244 175.510 -0.013 0.000 1.013 153 N CA 1.240 54.280 53.050 -0.017 0.000 0.863 153 N CB -0.206 38.270 38.487 -0.019 0.000 0.990 153 N HN 0.282 nan 8.380 nan 0.000 0.430 154 A N 1.390 124.196 122.820 -0.023 0.000 1.978 154 A HA -0.169 4.151 4.320 0.000 0.000 0.220 154 A C 2.017 179.606 177.584 0.009 0.000 1.170 154 A CA 1.185 53.214 52.037 -0.015 0.000 0.636 154 A CB -0.263 18.720 19.000 -0.029 0.000 0.810 154 A HN 0.208 nan 8.150 nan 0.000 0.448 155 Q N 0.069 119.888 119.800 0.032 0.000 2.437 155 Q HA -0.076 4.264 4.340 0.000 0.000 0.210 155 Q C 1.484 177.502 176.000 0.030 0.000 0.972 155 Q CA 1.135 56.976 55.803 0.063 0.000 0.903 155 Q CB -0.374 28.439 28.738 0.124 0.000 0.967 155 Q HN 0.715 nan 8.270 nan 0.000 0.486 156 K N 0.647 121.054 120.400 0.012 0.000 2.365 156 K HA -0.020 4.300 4.320 0.000 0.000 0.199 156 K C 0.390 176.984 176.600 -0.011 0.000 1.045 156 K CA 1.092 57.378 56.287 -0.002 0.000 0.962 156 K CB 0.316 32.812 32.500 -0.006 0.000 0.759 156 K HN 0.224 nan 8.250 nan 0.000 0.469 157 T N 0.075 114.625 114.554 -0.007 0.000 3.418 157 T HA 0.284 4.634 4.350 0.000 0.000 0.315 157 T C -2.799 171.898 174.700 -0.005 0.000 1.447 157 T CA -1.622 60.470 62.100 -0.013 0.000 1.641 157 T CB 1.374 70.231 68.868 -0.019 0.000 0.904 157 T HN -0.141 nan 8.240 nan 0.000 0.640 158 P HA 0.664 nan 4.420 nan 0.000 0.289 158 P C -0.523 176.782 177.300 0.007 0.000 1.293 158 P CA -0.686 62.420 63.100 0.010 0.000 0.897 158 P CB 1.878 33.585 31.700 0.012 0.000 1.166 159 V N 0.380 120.310 119.914 0.027 0.000 3.418 159 V HA -0.205 3.915 4.120 0.000 0.000 0.479 159 V C -0.312 175.801 176.094 0.031 0.000 0.682 159 V CA 0.376 62.696 62.300 0.033 0.000 2.011 159 V CB -1.426 30.398 31.823 0.001 0.000 2.457 159 V HN 0.662 nan 8.190 nan 0.000 0.501 160 L N 6.651 127.929 121.223 0.091 0.000 2.349 160 L HA 0.706 5.046 4.340 0.000 0.000 0.278 160 L C -0.313 176.663 176.870 0.177 0.000 0.996 160 L CA -0.668 54.222 54.840 0.083 0.000 0.825 160 L CB 1.583 43.672 42.059 0.049 0.000 1.243 160 L HN 0.667 nan 8.230 nan 0.000 0.412 161 I N 5.032 125.662 120.570 0.099 0.000 2.377 161 I HA 0.398 4.568 4.170 0.000 0.000 0.293 161 I C 0.171 176.361 176.117 0.121 0.000 0.987 161 I CA -0.605 60.769 61.300 0.123 0.000 1.185 161 I CB 1.781 39.809 38.000 0.045 0.000 1.341 161 I HN 0.536 nan 8.210 nan 0.000 0.455 162 R N 5.613 126.233 120.500 0.199 0.000 2.391 162 R HA 0.488 4.828 4.340 0.000 0.000 0.310 162 R C -0.532 175.826 176.300 0.098 0.000 1.174 162 R CA -0.435 55.761 56.100 0.160 0.000 1.118 162 R CB 0.693 31.165 30.300 0.287 0.000 1.134 162 R HN 0.782 nan 8.270 nan 0.000 0.524 163 A N 3.966 126.812 122.820 0.044 0.000 2.376 163 A HA 0.074 4.394 4.320 0.000 0.000 0.298 163 A C 0.523 178.145 177.584 0.063 0.000 1.271 163 A CA -0.361 51.689 52.037 0.021 0.000 0.926 163 A CB 0.079 19.051 19.000 -0.047 0.000 1.141 163 A HN 0.963 nan 8.150 nan 0.000 0.539 164 N N 1.810 120.568 118.700 0.096 0.000 2.124 164 N HA -0.056 4.684 4.740 0.000 0.000 0.188 164 N C -0.252 175.323 175.510 0.108 0.000 1.045 164 N CA 0.689 53.797 53.050 0.096 0.000 0.846 164 N CB 0.089 38.635 38.487 0.099 0.000 1.020 164 N HN 0.694 nan 8.380 nan 0.000 0.432 165 D N 0.542 121.033 120.400 0.152 0.000 2.304 165 D HA 0.138 4.778 4.640 0.000 0.000 0.250 165 D C -0.926 175.486 176.300 0.186 0.000 1.107 165 D CA 0.236 54.330 54.000 0.156 0.000 0.885 165 D CB 1.101 42.001 40.800 0.167 0.000 1.192 165 D HN 0.200 nan 8.370 nan 0.000 0.436 166 N N 1.699 120.477 118.700 0.131 0.000 2.757 166 N HA 0.140 4.880 4.740 0.000 0.000 0.296 166 N C 0.169 175.722 175.510 0.072 0.000 1.874 166 N CA -0.468 52.649 53.050 0.112 0.000 0.885 166 N CB 0.558 39.089 38.487 0.074 0.000 1.242 166 N HN 0.207 nan 8.380 nan 0.000 0.488 167 N N 0.173 118.911 118.700 0.063 0.000 1.824 167 N HA -0.025 4.715 4.740 0.000 0.000 0.236 167 N C 0.367 175.788 175.510 -0.149 0.000 1.097 167 N CA 0.175 53.224 53.050 -0.001 0.000 1.053 167 N CB -0.107 38.448 38.487 0.114 0.000 1.409 167 N HN 0.276 nan 8.380 nan 0.000 0.500 168 Q N 2.231 121.726 119.800 -0.507 0.000 2.465 168 Q HA 0.140 4.480 4.340 0.000 0.000 0.237 168 Q C -0.356 175.504 176.000 -0.234 0.000 1.288 168 Q CA 0.155 55.688 55.803 -0.450 0.000 0.888 168 Q CB -1.308 26.970 28.738 -0.767 0.000 1.570 168 Q HN 0.345 nan 8.270 nan 0.000 0.532 169 L N 0.409 121.580 121.223 -0.086 0.000 0.587 169 L HA -0.292 4.048 4.340 0.000 0.000 0.356 169 L C -0.021 176.908 176.870 0.098 0.000 0.984 169 L CA 0.553 55.396 54.840 0.005 0.000 1.223 169 L CB -1.261 40.804 42.059 0.009 0.000 0.012 169 L HN 0.561 nan 8.230 nan 0.000 0.092 170 S N -0.635 115.133 115.700 0.113 0.000 2.759 170 S HA 0.814 5.284 4.470 0.000 0.000 0.310 170 S C 0.116 174.764 174.600 0.080 0.000 1.123 170 S CA -0.729 57.553 58.200 0.136 0.000 0.959 170 S CB 1.373 64.612 63.200 0.065 0.000 1.172 170 S HN 0.440 nan 8.310 nan 0.000 0.539 171 L N 1.654 122.823 121.223 -0.089 0.000 2.347 171 L HA 0.251 4.591 4.340 0.000 0.000 0.172 171 L C 1.624 178.544 176.870 0.083 0.000 1.009 171 L CA 0.466 55.259 54.840 -0.078 0.000 0.974 171 L CB -0.255 41.733 42.059 -0.118 0.000 1.427 171 L HN 1.017 nan 8.230 nan 0.000 0.507 172 K N -1.348 119.186 120.400 0.223 0.000 3.539 172 K HA -0.360 3.960 4.320 0.000 0.000 0.283 172 K C 1.457 178.141 176.600 0.140 0.000 1.072 172 K CA 2.063 58.443 56.287 0.156 0.000 1.092 172 K CB -0.685 31.852 32.500 0.060 0.000 1.433 172 K HN 0.686 nan 8.250 nan 0.000 0.429 173 Q N -0.456 119.409 119.800 0.110 0.000 2.442 173 Q HA 0.116 4.456 4.340 0.000 0.000 0.228 173 Q C 1.477 177.516 176.000 0.065 0.000 0.902 173 Q CA 0.662 56.509 55.803 0.074 0.000 0.933 173 Q CB 0.554 29.324 28.738 0.052 0.000 1.071 173 Q HN 0.230 nan 8.270 nan 0.000 0.562 174 V N 0.753 120.697 119.914 0.051 0.000 2.626 174 V HA -0.181 3.939 4.120 0.000 0.000 0.252 174 V C 0.966 177.003 176.094 -0.095 0.000 1.067 174 V CA 1.332 63.621 62.300 -0.019 0.000 1.081 174 V CB -0.482 31.323 31.823 -0.030 0.000 0.686 174 V HN 0.402 nan 8.190 nan 0.000 0.468 175 Y N 0.652 120.986 120.300 0.056 0.000 2.488 175 Y HA 0.090 4.640 4.550 0.000 0.000 0.319 175 Y C 0.514 176.505 175.900 0.152 0.000 1.212 175 Y CA 0.059 58.214 58.100 0.091 0.000 1.273 175 Y CB -0.329 38.166 38.460 0.058 0.000 1.074 175 Y HN 0.377 nan 8.280 nan 0.000 0.503 176 N N 0.239 119.033 118.700 0.157 0.000 2.844 176 N HA 0.204 4.944 4.740 0.000 0.000 0.268 176 N C -0.030 175.460 175.510 -0.033 0.000 1.574 176 N CA -0.147 52.923 53.050 0.033 0.000 0.838 176 N CB 0.765 39.249 38.487 -0.005 0.000 1.177 176 N HN 0.316 nan 8.380 nan 0.000 0.495 177 Q N -0.663 119.166 119.800 0.049 0.000 2.181 177 Q HA 0.150 4.490 4.340 0.000 0.000 0.244 177 Q C -0.408 175.680 176.000 0.147 0.000 0.745 177 Q CA -0.257 55.572 55.803 0.043 0.000 0.934 177 Q CB 0.815 29.577 28.738 0.040 0.000 1.220 177 Q HN 0.492 nan 8.270 nan 0.000 0.478 178 Y N 2.217 122.531 120.300 0.022 0.000 2.909 178 Y HA -0.309 4.241 4.550 0.000 0.000 0.221 178 Y C 0.560 176.468 175.900 0.014 0.000 1.093 178 Y CA -0.014 58.100 58.100 0.024 0.000 1.007 178 Y CB -1.440 37.035 38.460 0.026 0.000 1.142 178 Y HN 0.301 nan 8.280 nan 0.000 0.545 179 E N 0.194 120.483 120.200 0.149 0.000 2.510 179 E HA -0.124 4.226 4.350 0.000 0.000 0.202 179 E C 2.132 178.774 176.600 0.070 0.000 1.072 179 E CA 0.413 56.862 56.400 0.082 0.000 0.883 179 E CB -0.281 29.448 29.700 0.048 0.000 0.818 179 E HN 0.843 nan 8.360 nan 0.000 0.548 180 G N 1.522 110.371 108.800 0.082 0.000 2.391 180 G HA2 -0.465 3.495 3.960 0.000 0.000 0.261 180 G HA3 -0.465 3.495 3.960 0.000 0.000 0.261 180 G C 0.827 175.743 174.900 0.027 0.000 0.985 180 G CA 1.374 46.502 45.100 0.046 0.000 0.638 180 G HN 0.322 nan 8.290 nan 0.000 0.562 181 N N 0.561 119.278 118.700 0.029 0.000 2.005 181 N HA 0.222 4.962 4.740 0.000 0.000 0.194 181 N C 1.997 177.516 175.510 0.014 0.000 1.088 181 N CA 3.710 56.771 53.050 0.019 0.000 0.889 181 N CB -0.271 38.228 38.487 0.019 0.000 1.069 181 N HN 1.380 nan 8.380 nan 0.000 0.444 182 A N -2.863 119.966 122.820 0.015 0.000 2.380 182 A HA 0.161 4.481 4.320 0.000 0.000 0.178 182 A C -2.215 175.380 177.584 0.018 0.000 2.395 182 A CA -0.409 51.636 52.037 0.014 0.000 1.371 182 A CB -0.788 18.218 19.000 0.009 0.000 1.141 182 A HN 0.413 nan 8.150 nan 0.000 0.399 183 P HA 0.649 nan 4.420 nan 0.000 0.293 183 P C -0.954 176.349 177.300 0.006 0.000 1.427 183 P CA -0.383 62.726 63.100 0.015 0.000 1.031 183 P CB 1.737 33.446 31.700 0.014 0.000 1.035 184 V N 4.577 124.488 119.914 -0.006 0.000 2.521 184 V HA 0.147 4.267 4.120 0.000 0.000 0.286 184 V C 0.744 176.815 176.094 -0.038 0.000 1.034 184 V CA 0.092 62.351 62.300 -0.068 0.000 1.045 184 V CB 0.144 31.850 31.823 -0.195 0.000 0.974 184 V HN 0.423 nan 8.190 nan 0.000 0.480 185 I N 5.592 126.150 120.570 -0.020 0.000 2.377 185 I HA 0.367 4.537 4.170 0.000 0.000 0.293 185 I C -0.611 175.564 176.117 0.096 0.000 0.987 185 I CA -0.283 61.035 61.300 0.031 0.000 1.185 185 I CB 1.473 39.483 38.000 0.016 0.000 1.341 185 I HN 0.544 nan 8.210 nan 0.000 0.455 186 F N 7.276 127.195 119.950 -0.051 0.000 2.363 186 F HA 0.710 5.237 4.527 0.000 0.000 0.366 186 F C -0.154 175.650 175.800 0.008 0.000 1.083 186 F CA -0.929 57.051 58.000 -0.034 0.000 1.176 186 F CB 0.455 39.439 39.000 -0.027 0.000 1.432 186 F HN 0.424 nan 8.300 nan 0.000 0.482 187 A N 3.986 126.682 122.820 -0.207 0.000 2.317 187 A HA 0.754 5.074 4.320 0.000 0.000 0.327 187 A C -1.566 175.912 177.584 -0.176 0.000 1.178 187 A CA -0.355 51.566 52.037 -0.194 0.000 0.817 187 A CB 0.603 19.557 19.000 -0.076 0.000 1.189 187 A HN 0.839 nan 8.150 nan 0.000 0.489 188 H N 0.197 119.090 119.070 -0.295 0.000 3.120 188 H HA 0.175 4.731 4.556 0.000 0.000 0.314 188 H C 0.303 175.533 175.328 -0.163 0.000 1.151 188 H CA -0.325 55.586 56.048 -0.229 0.000 1.404 188 H CB 0.813 30.399 29.762 -0.293 0.000 2.031 188 H HN 0.709 nan 8.280 nan 0.000 0.513 189 E N 2.853 122.674 120.200 -0.631 0.000 2.160 189 E HA -0.179 4.171 4.350 0.000 0.000 0.195 189 E C 1.619 177.995 176.600 -0.374 0.000 0.991 189 E CA 1.289 57.431 56.400 -0.430 0.000 0.810 189 E CB 0.104 29.594 29.700 -0.351 0.000 0.742 189 E HN 0.586 nan 8.360 nan 0.000 0.466 190 A N 1.247 123.749 122.820 -0.530 0.000 2.015 190 A HA -0.056 4.264 4.320 0.000 0.000 0.219 190 A C 1.388 178.935 177.584 -0.062 0.000 1.163 190 A CA 0.471 52.402 52.037 -0.178 0.000 0.646 190 A CB -0.452 18.546 19.000 -0.004 0.000 0.806 190 A HN 0.059 nan 8.150 nan 0.000 0.448 191 L N 0.123 121.306 121.223 -0.067 0.000 2.435 191 L HA 0.203 4.543 4.340 0.000 0.000 0.258 191 L C 0.460 177.320 176.870 -0.017 0.000 1.257 191 L CA 0.494 55.321 54.840 -0.022 0.000 0.823 191 L CB -0.046 41.960 42.059 -0.088 0.000 1.111 191 L HN 0.695 nan 8.230 nan 0.000 0.543 192 D N -2.340 118.071 120.400 0.019 0.000 2.930 192 D HA 0.023 4.663 4.640 0.000 0.000 0.337 192 D C -0.985 175.337 176.300 0.037 0.000 1.392 192 D CA -0.351 53.658 54.000 0.015 0.000 0.760 192 D CB 0.317 41.121 40.800 0.007 0.000 1.343 192 D HN 0.482 nan 8.370 nan 0.000 0.460 193 S N -0.949 114.767 115.700 0.026 0.000 2.598 193 S HA 0.219 4.689 4.470 0.000 0.000 0.256 193 S C 0.170 174.793 174.600 0.038 0.000 1.350 193 S CA 0.943 59.160 58.200 0.028 0.000 0.984 193 S CB -0.117 63.092 63.200 0.016 0.000 0.930 193 S HN 0.655 nan 8.310 nan 0.000 0.577 194 D N -0.763 119.658 120.400 0.035 0.000 3.059 194 D HA -0.171 4.469 4.640 0.000 0.000 0.222 194 D C 0.750 177.089 176.300 0.065 0.000 1.185 194 D CA 1.458 55.485 54.000 0.045 0.000 0.904 194 D CB -1.515 39.308 40.800 0.039 0.000 1.122 194 D HN 0.525 nan 8.370 nan 0.000 0.410 195 S N -1.119 114.629 115.700 0.079 0.000 2.523 195 S HA 0.370 4.840 4.470 0.000 0.000 0.217 195 S C 0.339 175.024 174.600 0.142 0.000 0.996 195 S CA -0.286 57.982 58.200 0.115 0.000 0.921 195 S CB 0.486 63.762 63.200 0.128 0.000 0.829 195 S HN 0.318 nan 8.310 nan 0.000 0.495 196 I N 1.250 121.885 120.570 0.109 0.000 2.715 196 I HA 0.326 4.496 4.170 0.000 0.000 0.288 196 I C -1.500 174.641 176.117 0.041 0.000 1.371 196 I CA -0.296 61.059 61.300 0.093 0.000 1.056 196 I CB 2.333 40.406 38.000 0.122 0.000 1.339 196 I HN 0.156 nan 8.210 nan 0.000 0.425 197 E N 6.099 126.316 120.200 0.028 0.000 2.260 197 E HA 0.532 4.882 4.350 0.000 0.000 0.266 197 E C -1.823 174.675 176.600 -0.170 0.000 0.887 197 E CA -0.573 55.754 56.400 -0.122 0.000 0.777 197 E CB 2.375 31.982 29.700 -0.155 0.000 1.205 197 E HN 0.300 nan 8.360 nan 0.000 0.414 198 V N 5.220 124.984 119.914 -0.250 0.000 2.407 198 V HA 0.416 4.536 4.120 0.000 0.000 0.278 198 V C -0.542 175.372 176.094 -0.299 0.000 1.037 198 V CA -0.382 61.840 62.300 -0.131 0.000 0.900 198 V CB 0.293 32.085 31.823 -0.051 0.000 0.983 198 V HN 0.511 nan 8.190 nan 0.000 0.459 199 F N 3.445 123.394 119.950 -0.002 0.000 2.458 199 F HA 0.616 5.143 4.527 0.000 0.000 0.330 199 F C 0.448 176.245 175.800 -0.006 0.000 1.082 199 F CA -1.077 56.922 58.000 -0.003 0.000 0.995 199 F CB 1.429 40.426 39.000 -0.005 0.000 1.170 199 F HN 0.179 nan 8.300 nan 0.000 0.478 200 K N 1.249 121.747 120.400 0.162 0.000 2.234 200 K HA 0.373 4.693 4.320 0.000 0.000 0.277 200 K C 0.015 176.672 176.600 0.095 0.000 1.038 200 K CA -0.171 56.172 56.287 0.093 0.000 0.888 200 K CB 1.225 33.756 32.500 0.052 0.000 1.091 200 K HN 0.608 nan 8.250 nan 0.000 0.467 201 T N 1.264 115.858 114.554 0.067 0.000 3.228 201 T HA 0.015 4.365 4.350 0.000 0.000 0.278 201 T C -0.226 174.490 174.700 0.027 0.000 1.014 201 T CA -0.559 61.566 62.100 0.042 0.000 0.904 201 T CB -0.035 68.848 68.868 0.026 0.000 1.110 201 T HN 0.505 nan 8.240 nan 0.000 0.541 202 D N 1.770 122.189 120.400 0.031 0.000 2.443 202 D HA 0.253 4.893 4.640 0.000 0.000 0.239 202 D C -0.115 176.202 176.300 0.028 0.000 1.136 202 D CA -0.321 53.697 54.000 0.030 0.000 0.879 202 D CB 0.984 41.804 40.800 0.033 0.000 1.195 202 D HN 0.192 nan 8.370 nan 0.000 0.443 203 A N 3.566 126.404 122.820 0.031 0.000 2.253 203 A HA 0.455 4.775 4.320 0.000 0.000 0.316 203 A C -1.333 176.277 177.584 0.043 0.000 1.327 203 A CA -1.401 50.648 52.037 0.019 0.000 0.917 203 A CB 0.755 19.754 19.000 -0.002 0.000 1.162 203 A HN 0.372 nan 8.150 nan 0.000 0.535 204 P HA -0.278 nan 4.420 nan 0.000 0.233 204 P C -0.038 177.345 177.300 0.137 0.000 1.146 204 P CA 2.400 65.536 63.100 0.060 0.000 0.931 204 P CB -0.272 31.444 31.700 0.027 0.000 0.777 205 Y N -3.095 117.196 120.300 -0.015 0.000 2.866 205 Y HA -0.120 4.430 4.550 0.000 0.000 0.046 205 Y C 0.373 176.262 175.900 -0.018 0.000 2.138 205 Y CA -0.136 57.953 58.100 -0.018 0.000 1.141 205 Y CB -1.221 37.230 38.460 -0.016 0.000 1.825 205 Y HN -0.072 nan 8.280 nan 0.000 0.297 206 V N 1.217 120.910 119.914 -0.369 0.000 3.252 206 V HA 0.189 4.309 4.120 0.000 0.000 0.320 206 V C 1.092 177.034 176.094 -0.254 0.000 1.459 206 V CA 0.420 62.611 62.300 -0.181 0.000 1.095 206 V CB 0.135 31.897 31.823 -0.102 0.000 0.997 206 V HN 0.472 nan 8.190 nan 0.000 0.469 207 V N 0.453 120.037 119.914 -0.550 0.000 2.453 207 V HA -0.244 3.876 4.120 0.000 0.000 0.252 207 V C 2.553 178.586 176.094 -0.102 0.000 1.068 207 V CA 2.641 64.737 62.300 -0.341 0.000 1.070 207 V CB -0.768 30.805 31.823 -0.415 0.000 0.664 207 V HN 0.582 nan 8.190 nan 0.000 0.461 208 D N 0.851 121.269 120.400 0.030 0.000 2.182 208 D HA -0.207 4.433 4.640 0.000 0.000 0.193 208 D C 2.233 178.547 176.300 0.023 0.000 0.999 208 D CA 2.007 56.062 54.000 0.091 0.000 0.850 208 D CB -0.286 40.601 40.800 0.144 0.000 0.994 208 D HN 0.553 nan 8.370 nan 0.000 0.450 209 K N 0.600 121.007 120.400 0.012 0.000 2.057 209 K HA -0.061 4.259 4.320 0.000 0.000 0.206 209 K C 2.589 179.175 176.600 -0.023 0.000 1.050 209 K CA 0.617 56.903 56.287 -0.002 0.000 0.935 209 K CB -0.496 32.003 32.500 -0.000 0.000 0.715 209 K HN 0.194 nan 8.250 nan 0.000 0.439 210 L N 1.725 122.917 121.223 -0.050 0.000 1.990 210 L HA -0.259 4.081 4.340 0.000 0.000 0.213 210 L C 2.598 179.436 176.870 -0.053 0.000 1.072 210 L CA 1.862 56.664 54.840 -0.063 0.000 0.755 210 L CB -0.880 41.121 42.059 -0.097 0.000 0.889 210 L HN 0.346 nan 8.230 nan 0.000 0.432 211 N N 0.206 118.874 118.700 -0.053 0.000 2.061 211 N HA -0.216 4.524 4.740 0.000 0.000 0.193 211 N C 1.776 177.275 175.510 -0.018 0.000 1.030 211 N CA 1.744 54.768 53.050 -0.043 0.000 0.856 211 N CB -0.119 38.348 38.487 -0.034 0.000 1.023 211 N HN 0.308 nan 8.380 nan 0.000 0.424 212 A N -0.048 122.768 122.820 -0.006 0.000 1.948 212 A HA -0.206 4.114 4.320 0.000 0.000 0.220 212 A C 2.204 179.798 177.584 0.016 0.000 1.177 212 A CA 1.412 53.455 52.037 0.009 0.000 0.636 212 A CB -0.719 18.288 19.000 0.011 0.000 0.815 212 A HN 0.411 nan 8.150 nan 0.000 0.449 213 Q N -0.321 119.482 119.800 0.004 0.000 2.046 213 Q HA -0.156 4.184 4.340 0.000 0.000 0.200 213 Q C 2.141 178.155 176.000 0.024 0.000 0.975 213 Q CA 1.845 57.654 55.803 0.009 0.000 0.836 213 Q CB -0.376 28.354 28.738 -0.012 0.000 0.896 213 Q HN 0.782 nan 8.270 nan 0.000 0.428 214 K N 0.359 120.762 120.400 0.005 0.000 2.089 214 K HA -0.190 4.130 4.320 0.000 0.000 0.210 214 K C 1.686 178.340 176.600 0.090 0.000 1.048 214 K CA 1.501 57.796 56.287 0.013 0.000 0.926 214 K CB -0.010 32.468 32.500 -0.038 0.000 0.714 214 K HN 0.155 nan 8.250 nan 0.000 0.448 215 N N 0.369 119.115 118.700 0.077 0.000 2.166 215 N HA -0.159 4.581 4.740 0.000 0.000 0.186 215 N C 1.691 177.310 175.510 0.182 0.000 1.019 215 N CA 1.281 54.411 53.050 0.132 0.000 0.856 215 N CB -0.256 38.276 38.487 0.074 0.000 0.993 215 N HN 0.321 nan 8.380 nan 0.000 0.426 216 A N 1.059 123.950 122.820 0.118 0.000 1.845 216 A HA -0.105 4.215 4.320 0.000 0.000 0.215 216 A C 2.542 180.211 177.584 0.140 0.000 1.195 216 A CA 1.603 53.703 52.037 0.106 0.000 0.616 216 A CB -0.989 18.051 19.000 0.066 0.000 0.832 216 A HN 0.088 nan 8.150 nan 0.000 0.443 217 V N -0.887 119.114 119.914 0.145 0.000 2.324 217 V HA -0.310 3.810 4.120 0.000 0.000 0.250 217 V C 2.285 178.539 176.094 0.266 0.000 1.060 217 V CA 2.033 64.454 62.300 0.202 0.000 1.042 217 V CB -1.105 30.797 31.823 0.132 0.000 0.650 217 V HN 0.824 nan 8.190 nan 0.000 0.450 218 W N 1.482 122.822 121.300 0.068 0.000 2.355 218 W HA -0.197 4.463 4.660 0.000 0.000 0.309 218 W C 2.282 178.803 176.519 0.002 0.000 1.206 218 W CA 2.019 59.385 57.345 0.035 0.000 1.284 218 W CB -0.406 29.071 29.460 0.029 0.000 1.145 218 W HN 0.361 nan 8.180 nan 0.000 0.502 219 N N 0.814 119.573 118.700 0.098 0.000 2.244 219 N HA -0.197 4.543 4.740 0.000 0.000 0.183 219 N C 1.596 177.045 175.510 -0.102 0.000 1.016 219 N CA 1.663 54.699 53.050 -0.024 0.000 0.866 219 N CB -0.803 37.732 38.487 0.079 0.000 0.980 219 N HN 0.450 nan 8.380 nan 0.000 0.430 220 E N 0.373 120.557 120.200 -0.026 0.000 2.038 220 E HA -0.214 4.136 4.350 0.000 0.000 0.195 220 E C 1.856 178.297 176.600 -0.265 0.000 1.000 220 E CA 1.128 57.522 56.400 -0.009 0.000 0.803 220 E CB -0.024 29.812 29.700 0.227 0.000 0.750 220 E HN 0.081 nan 8.360 nan 0.000 0.448 221 M N 0.211 119.474 119.600 -0.563 0.000 2.073 221 M HA -0.222 4.258 4.480 0.000 0.000 0.258 221 M C 1.992 177.945 176.300 -0.580 0.000 1.070 221 M CA 1.726 56.458 55.300 -0.948 0.000 1.103 221 M CB -0.230 31.779 32.600 -0.985 0.000 1.321 221 M HN 0.172 nan 8.290 nan 0.000 0.405 222 M N -0.889 118.346 119.600 -0.607 0.000 2.108 222 M HA -0.170 4.311 4.480 0.000 0.000 0.261 222 M C 2.129 178.292 176.300 -0.227 0.000 1.066 222 M CA 2.098 57.135 55.300 -0.440 0.000 1.107 222 M CB -2.242 30.119 32.600 -0.399 0.000 1.356 222 M HN 0.315 nan 8.290 nan 0.000 0.406 223 T N 0.542 115.002 114.554 -0.157 0.000 2.788 223 T HA -0.160 4.190 4.350 0.000 0.000 0.268 223 T C 1.586 176.274 174.700 -0.020 0.000 1.044 223 T CA 1.206 63.263 62.100 -0.073 0.000 1.139 223 T CB -0.522 68.328 68.868 -0.030 0.000 0.867 223 T HN 0.302 nan 8.240 nan 0.000 0.454 224 F N 1.542 121.391 119.950 -0.168 0.000 2.161 224 F HA -0.009 4.518 4.527 0.000 0.000 0.300 224 F C 1.658 177.494 175.800 0.060 0.000 1.089 224 F CA 1.195 59.143 58.000 -0.086 0.000 1.282 224 F CB -0.260 38.614 39.000 -0.210 0.000 1.010 224 F HN 0.079 nan 8.300 nan 0.000 0.485 225 L N -0.545 120.708 121.223 0.052 0.000 2.567 225 L HA 0.267 4.607 4.340 0.000 0.000 0.225 225 L C 1.463 178.308 176.870 -0.043 0.000 1.119 225 L CA 0.540 55.380 54.840 0.001 0.000 0.871 225 L CB -0.783 41.194 42.059 -0.136 0.000 1.036 225 L HN 0.339 nan 8.230 nan 0.000 0.459 226 G N 1.519 110.273 108.800 -0.077 0.000 2.171 226 G HA2 -0.253 3.707 3.960 0.000 0.000 0.238 226 G HA3 -0.253 3.707 3.960 0.000 0.000 0.238 226 G C -0.054 174.700 174.900 -0.243 0.000 1.039 226 G CA -0.307 44.713 45.100 -0.133 0.000 0.759 226 G HN 0.293 nan 8.290 nan 0.000 0.501 227 I N 0.743 121.181 120.570 -0.219 0.000 2.328 227 I HA 0.269 4.439 4.170 0.000 0.000 0.287 227 I C 1.089 177.089 176.117 -0.194 0.000 1.012 227 I CA -0.853 60.298 61.300 -0.248 0.000 1.195 227 I CB 1.074 38.920 38.000 -0.257 0.000 1.350 227 I HN 0.027 nan 8.210 nan 0.000 0.464 248 E N 1.299 121.496 120.200 -0.004 0.000 2.476 248 E HA 0.104 4.454 4.350 0.000 0.000 0.199 248 E C 1.387 177.984 176.600 -0.004 0.000 1.021 248 E CA 0.316 56.714 56.400 -0.003 0.000 0.907 248 E CB 0.082 29.783 29.700 0.001 0.000 0.974 248 E HN 0.242 nan 8.360 nan 0.000 0.489 249 Q N 1.048 120.845 119.800 -0.006 0.000 2.119 249 Q HA -0.069 4.271 4.340 0.000 0.000 0.201 249 Q C 2.146 178.136 176.000 -0.015 0.000 0.972 249 Q CA 1.298 57.098 55.803 -0.006 0.000 0.847 249 Q CB -0.224 28.514 28.738 0.001 0.000 0.903 249 Q HN 0.382 nan 8.270 nan 0.000 0.433 250 I N 1.149 121.705 120.570 -0.024 0.000 2.090 250 I HA -0.241 3.929 4.170 0.000 0.000 0.236 250 I C 2.360 178.450 176.117 -0.045 0.000 1.064 250 I CA 1.041 62.314 61.300 -0.045 0.000 1.324 250 I CB -0.368 37.594 38.000 -0.063 0.000 1.044 250 I HN 0.154 nan 8.210 nan 0.000 0.399 251 E N 0.872 121.047 120.200 -0.040 0.000 2.130 251 E HA -0.191 4.159 4.350 0.000 0.000 0.196 251 E C 2.356 178.992 176.600 0.060 0.000 0.998 251 E CA 1.486 57.880 56.400 -0.011 0.000 0.806 251 E CB -0.335 29.369 29.700 0.006 0.000 0.738 251 E HN 0.388 nan 8.360 nan 0.000 0.459 252 S N 0.764 116.480 115.700 0.027 0.000 2.356 252 S HA -0.107 4.363 4.470 0.000 0.000 0.223 252 S C 2.196 176.798 174.600 0.003 0.000 1.032 252 S CA 1.195 59.406 58.200 0.019 0.000 1.005 252 S CB -0.164 63.033 63.200 -0.004 0.000 0.867 252 S HN 0.190 nan 8.310 nan 0.000 0.449 253 S N 1.128 116.813 115.700 -0.025 0.000 2.370 253 S HA -0.084 4.386 4.470 0.000 0.000 0.226 253 S C 2.168 176.773 174.600 0.008 0.000 1.033 253 S CA 1.186 59.332 58.200 -0.090 0.000 1.011 253 S CB -0.893 62.243 63.200 -0.106 0.000 0.852 253 S HN 0.662 nan 8.310 nan 0.000 0.457 254 G N 1.173 110.058 108.800 0.140 0.000 2.418 254 G HA2 -0.178 3.782 3.960 0.000 0.000 0.217 254 G HA3 -0.178 3.782 3.960 0.000 0.000 0.217 254 G C 1.444 176.676 174.900 0.553 0.000 1.158 254 G CA 1.416 46.766 45.100 0.418 0.000 0.771 254 G HN 0.486 nan 8.290 nan 0.000 0.545 255 T N 1.070 115.830 114.554 0.342 0.000 2.759 255 T HA -0.128 4.222 4.350 0.000 0.000 0.269 255 T C 2.509 177.233 174.700 0.039 0.000 1.042 255 T CA 1.101 63.316 62.100 0.192 0.000 1.140 255 T CB -0.280 68.650 68.868 0.103 0.000 0.864 255 T HN 0.058 nan 8.240 nan 0.000 0.455 256 V N 0.707 120.581 119.914 -0.066 0.000 2.370 256 V HA -0.226 3.894 4.120 0.000 0.000 0.252 256 V C 1.943 177.862 176.094 -0.293 0.000 1.068 256 V CA 1.820 63.966 62.300 -0.257 0.000 1.061 256 V CB -0.728 30.810 31.823 -0.475 0.000 0.656 256 V HN 0.499 nan 8.190 nan 0.000 0.455 257 F N -1.909 118.044 119.950 0.004 0.000 2.188 257 F HA 0.062 4.589 4.527 0.000 0.000 0.289 257 F C 2.162 177.721 175.800 -0.402 0.000 1.082 257 F CA 0.734 58.678 58.000 -0.094 0.000 1.282 257 F CB -0.501 38.601 39.000 0.171 0.000 1.060 257 F HN -0.026 nan 8.300 nan 0.000 0.493 258 L N 1.638 122.768 121.223 -0.155 0.000 2.081 258 L HA -0.257 4.083 4.340 0.000 0.000 0.212 258 L C 2.346 179.009 176.870 -0.345 0.000 1.080 258 L CA 1.988 56.537 54.840 -0.484 0.000 0.754 258 L CB -0.815 41.030 42.059 -0.356 0.000 0.893 258 L HN 0.272 nan 8.230 nan 0.000 0.433 259 K N 0.048 120.333 120.400 -0.190 0.000 1.987 259 K HA -0.237 4.083 4.320 0.000 0.000 0.216 259 K C 2.151 178.660 176.600 -0.153 0.000 1.051 259 K CA 2.554 58.748 56.287 -0.154 0.000 0.942 259 K CB -0.296 32.138 32.500 -0.111 0.000 0.722 259 K HN 0.483 nan 8.250 nan 0.000 0.444 260 S N 0.096 115.717 115.700 -0.132 0.000 2.423 260 S HA -0.121 4.349 4.470 0.000 0.000 0.231 260 S C 2.113 176.670 174.600 -0.071 0.000 1.014 260 S CA 0.931 59.082 58.200 -0.082 0.000 0.965 260 S CB -0.259 62.917 63.200 -0.040 0.000 0.785 260 S HN 0.389 nan 8.310 nan 0.000 0.495 261 R N 0.913 121.316 120.500 -0.161 0.000 2.115 261 R HA 0.039 4.379 4.340 0.000 0.000 0.230 261 R C 2.338 178.521 176.300 -0.194 0.000 1.111 261 R CA 1.573 57.567 56.100 -0.177 0.000 0.976 261 R CB -0.117 29.920 30.300 -0.438 0.000 0.870 261 R HN 0.629 nan 8.270 nan 0.000 0.445 262 E N -0.123 119.935 120.200 -0.235 0.000 2.107 262 E HA -0.155 4.195 4.350 0.000 0.000 0.191 262 E C 1.687 178.217 176.600 -0.116 0.000 0.982 262 E CA 0.959 57.238 56.400 -0.202 0.000 0.809 262 E CB 0.115 29.695 29.700 -0.200 0.000 0.756 262 E HN 0.425 nan 8.360 nan 0.000 0.459 263 E N 0.890 121.032 120.200 -0.096 0.000 2.160 263 E HA -0.194 4.156 4.350 0.000 0.000 0.195 263 E C 2.064 178.638 176.600 -0.043 0.000 0.991 263 E CA 0.931 57.288 56.400 -0.072 0.000 0.810 263 E CB -0.121 29.536 29.700 -0.072 0.000 0.742 263 E HN 0.206 nan 8.360 nan 0.000 0.466 264 A N 0.905 123.718 122.820 -0.012 0.000 1.930 264 A HA -0.157 4.163 4.320 0.000 0.000 0.217 264 A C 2.420 179.996 177.584 -0.015 0.000 1.175 264 A CA 0.916 52.961 52.037 0.014 0.000 0.627 264 A CB -0.840 18.194 19.000 0.057 0.000 0.815 264 A HN 0.337 nan 8.150 nan 0.000 0.443 265 C N -0.519 118.780 119.300 -0.002 0.000 2.388 265 C HA -0.160 4.300 4.460 0.000 0.000 0.277 265 C C 2.658 177.618 174.990 -0.050 0.000 1.210 265 C CA 1.398 60.406 59.018 -0.016 0.000 1.743 265 C CB -1.343 26.387 27.740 -0.017 0.000 2.047 265 C HN 0.694 nan 8.230 nan 0.000 0.458 266 E N 0.372 120.542 120.200 -0.050 0.000 2.108 266 E HA -0.283 4.067 4.350 0.000 0.000 0.203 266 E C 2.167 178.745 176.600 -0.038 0.000 1.022 266 E CA 1.592 57.962 56.400 -0.049 0.000 0.823 266 E CB -0.215 29.451 29.700 -0.055 0.000 0.744 266 E HN 0.642 nan 8.360 nan 0.000 0.456 267 K N 0.486 120.873 120.400 -0.022 0.000 1.991 267 K HA -0.152 4.168 4.320 0.000 0.000 0.212 267 K C 2.251 178.861 176.600 0.017 0.000 1.049 267 K CA 1.396 57.697 56.287 0.023 0.000 0.932 267 K CB -0.331 32.212 32.500 0.072 0.000 0.717 267 K HN 0.148 nan 8.250 nan 0.000 0.441 268 I N 1.634 122.180 120.570 -0.040 0.000 2.399 268 I HA -0.329 3.841 4.170 0.000 0.000 0.254 268 I C 1.671 177.768 176.117 -0.032 0.000 1.146 268 I CA 1.420 62.665 61.300 -0.092 0.000 1.412 268 I CB -0.476 37.282 38.000 -0.403 0.000 1.076 268 I HN 0.313 nan 8.210 nan 0.000 0.432 269 N N 0.139 118.813 118.700 -0.042 0.000 2.336 269 N HA -0.088 4.652 4.740 0.000 0.000 0.177 269 N C 1.538 177.014 175.510 -0.056 0.000 1.018 269 N CA 0.442 53.473 53.050 -0.031 0.000 0.878 269 N CB 0.073 38.538 38.487 -0.037 0.000 0.997 269 N HN 0.347 nan 8.380 nan 0.000 0.433 270 E N 0.919 121.076 120.200 -0.071 0.000 2.268 270 E HA -0.054 4.296 4.350 0.000 0.000 0.195 270 E C 0.718 177.172 176.600 -0.243 0.000 0.995 270 E CA 0.449 56.772 56.400 -0.130 0.000 0.836 270 E CB 0.166 29.816 29.700 -0.083 0.000 0.763 270 E HN 0.287 nan 8.360 nan 0.000 0.491 271 L N 1.473 122.622 121.223 -0.124 0.000 2.990 271 L HA 0.102 4.442 4.340 0.000 0.000 0.231 271 L C -1.147 175.794 176.870 0.119 0.000 1.341 271 L CA -0.412 54.385 54.840 -0.072 0.000 1.208 271 L CB -0.359 41.792 42.059 0.154 0.000 1.571 271 L HN 0.162 nan 8.230 nan 0.000 0.453 272 Y N -1.570 118.779 120.300 0.082 0.000 2.666 272 Y HA -0.025 4.525 4.550 0.000 0.000 0.047 272 Y C 0.713 176.672 175.900 0.098 0.000 1.851 272 Y CA 0.674 58.824 58.100 0.083 0.000 1.295 272 Y CB -1.698 36.817 38.460 0.090 0.000 1.947 272 Y HN 0.524 nan 8.280 nan 0.000 0.279 273 G N 1.076 109.966 108.800 0.151 0.000 2.350 273 G HA2 0.443 4.403 3.960 0.000 0.000 0.282 273 G HA3 0.443 4.403 3.960 0.000 0.000 0.282 273 G C -2.290 172.627 174.900 0.029 0.000 1.314 273 G CA -0.590 44.562 45.100 0.088 0.000 0.915 273 G HN 1.250 nan 8.290 nan 0.000 0.499 274 L N 1.088 122.312 121.223 0.002 0.000 2.752 274 L HA 0.543 4.883 4.340 0.000 0.000 0.257 274 L C -1.283 175.587 176.870 -0.000 0.000 0.968 274 L CA -0.604 54.234 54.840 -0.003 0.000 0.953 274 L CB 1.049 43.111 42.059 0.006 0.000 1.286 274 L HN 0.679 nan 8.230 nan 0.000 0.443 275 N N 3.494 122.195 118.700 0.000 0.000 2.301 275 N HA 0.033 4.773 4.740 0.000 0.000 0.247 275 N C 1.413 176.936 175.510 0.022 0.000 1.347 275 N CA 0.529 53.604 53.050 0.041 0.000 0.844 275 N CB 1.145 39.683 38.487 0.084 0.000 1.332 275 N HN 0.515 nan 8.380 nan 0.000 0.494 276 V N 0.051 119.957 119.914 -0.013 0.000 2.764 276 V HA -0.377 3.744 4.120 0.000 0.000 0.261 276 V C 2.254 178.310 176.094 -0.064 0.000 1.108 276 V CA 1.892 64.166 62.300 -0.043 0.000 1.129 276 V CB -0.953 30.846 31.823 -0.039 0.000 0.701 276 V HN 0.282 nan 8.190 nan 0.000 0.495 277 K N 0.997 121.372 120.400 -0.041 0.000 2.113 277 K HA -0.322 3.998 4.320 0.000 0.000 0.224 277 K C 1.190 177.721 176.600 -0.116 0.000 0.975 277 K CA 3.136 59.390 56.287 -0.056 0.000 0.973 277 K CB -1.581 30.906 32.500 -0.022 0.000 0.867 277 K HN 0.830 nan 8.250 nan 0.000 0.470 278 V N -2.903 116.884 119.914 -0.212 0.000 0.678 278 V HA -0.378 3.742 4.120 0.000 0.000 0.092 278 V C -0.049 175.866 176.094 -0.298 0.000 0.976 278 V CA 1.283 63.413 62.300 -0.283 0.000 3.138 278 V CB -1.472 30.236 31.823 -0.192 0.000 0.301 278 V HN 0.855 nan 8.190 nan 0.000 0.265 279 K N -0.541 119.747 120.400 -0.187 0.000 7.396 279 K HA -0.189 4.131 4.320 0.000 0.000 0.647 279 K C -0.042 176.516 176.600 -0.071 0.000 2.584 279 K CA 1.005 57.234 56.287 -0.096 0.000 1.938 279 K CB -0.577 31.897 32.500 -0.044 0.000 1.962 279 K HN 0.457 nan 8.250 nan 0.000 0.295 280 F N 1.040 121.017 119.950 0.045 0.000 2.090 280 F HA 0.019 4.546 4.527 0.000 0.000 0.281 280 F C 2.297 178.073 175.800 -0.040 0.000 1.157 280 F CA 1.770 59.773 58.000 0.004 0.000 1.130 280 F CB 0.018 38.990 39.000 -0.047 0.000 1.034 280 F HN 0.755 nan 8.300 nan 0.000 0.491 281 R N -3.089 117.547 120.500 0.226 0.000 2.249 281 R HA -0.066 4.274 4.340 0.000 0.000 0.040 281 R C -1.077 175.308 176.300 0.142 0.000 0.583 281 R CA -0.176 56.003 56.100 0.133 0.000 1.589 281 R CB -0.830 29.529 30.300 0.099 0.000 0.875 281 R HN 0.273 nan 8.270 nan 0.000 0.553 282 Y N 2.003 122.315 120.300 0.020 0.000 2.487 282 Y HA 0.533 5.083 4.550 0.000 0.000 0.337 282 Y C 0.075 175.969 175.900 -0.010 0.000 1.076 282 Y CA 0.257 58.344 58.100 -0.021 0.000 1.115 282 Y CB 1.359 39.769 38.460 -0.083 0.000 1.235 282 Y HN 0.337 nan 8.280 nan 0.000 0.468 283 D N 2.241 121.865 120.400 -1.294 0.000 9.888 283 D HA -0.262 4.378 4.640 0.000 0.000 0.356 283 D C 0.006 176.106 176.300 -0.332 0.000 2.948 283 D CA 2.351 55.844 54.000 -0.845 0.000 2.242 283 D CB -0.383 40.052 40.800 -0.607 0.000 1.138 283 D HN 0.792 nan 8.370 nan 0.000 1.101 284 I N -3.074 117.362 120.570 -0.224 0.000 2.427 284 I HA -0.187 3.983 4.170 0.000 0.000 0.330 284 I C 0.687 176.748 176.117 -0.094 0.000 0.535 284 I CA 0.121 61.353 61.300 -0.113 0.000 0.651 284 I CB -1.166 36.788 38.000 -0.077 0.000 4.064 284 I HN 0.290 nan 8.210 nan 0.000 1.046 285 V N 0.000 119.841 119.914 -0.121 0.000 2.409 285 V HA 0.000 4.120 4.120 0.000 0.000 0.244 285 V CA 0.000 62.252 62.300 -0.080 0.000 1.235 285 V CB 0.000 31.772 31.823 -0.084 0.000 1.184 285 V HN 0.000 nan 8.190 nan 0.000 0.556