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 2pn7_1_B DATA FIRST_RESID 15 DATA SEQUENCE ESFLYFAYGS NLLTERIHLR NPSAAFFCVA RLQDFKLDFG NSQGKTSQTW DATA SEQUENCE HGGIATIFQS PGDEVWGVVW KMNKSNLNSL DEQEGVKSGM YVVIEVKVAT DATA SEQUENCE QEGKEITCRS YLMTNYESAP PSPQYKKIIC MGAKENGLPL EYQEKLKAIE DATA SEQUENCE PNDYTGKVSE EIEDIIKKG 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.656 176.600 0.094 0.000 1.382 15 E CA 0.000 56.437 56.400 0.061 0.000 0.976 15 E CB 0.000 29.729 29.700 0.048 0.000 0.812 16 S N 0.254 116.012 115.700 0.097 0.000 2.634 16 S HA 0.892 5.362 4.470 -0.000 0.000 0.296 16 S C -1.080 173.635 174.600 0.192 0.000 1.104 16 S CA -0.780 57.487 58.200 0.112 0.000 0.920 16 S CB 1.126 64.334 63.200 0.012 0.000 1.111 16 S HN 0.314 nan 8.310 nan 0.000 0.493 17 F N -0.422 119.520 119.950 -0.014 0.000 2.650 17 F HA 0.819 5.346 4.527 -0.000 0.000 0.320 17 F C -1.832 173.949 175.800 -0.031 0.000 1.091 17 F CA -1.416 56.566 58.000 -0.029 0.000 0.962 17 F CB 0.610 39.606 39.000 -0.007 0.000 1.363 17 F HN 0.331 nan 8.300 nan 0.000 0.482 18 L N 2.351 123.560 121.223 -0.024 0.000 2.322 18 L HA 0.434 4.774 4.340 -0.000 0.000 0.281 18 L C -1.581 175.380 176.870 0.152 0.000 1.014 18 L CA -1.037 53.730 54.840 -0.122 0.000 0.815 18 L CB 1.793 43.707 42.059 -0.242 0.000 1.247 18 L HN 0.750 nan 8.230 nan 0.000 0.421 19 Y N 3.861 124.172 120.300 0.019 0.000 2.328 19 Y HA 0.431 4.981 4.550 -0.000 0.000 0.336 19 Y C -1.296 174.744 175.900 0.234 0.000 0.960 19 Y CA -1.563 56.650 58.100 0.187 0.000 1.134 19 Y CB 1.399 39.986 38.460 0.211 0.000 1.166 19 Y HN 0.395 nan 8.280 nan 0.000 0.464 20 F N 6.346 126.152 119.950 -0.240 0.000 2.404 20 F HA 0.748 5.275 4.527 -0.000 0.000 0.358 20 F C -0.520 174.931 175.800 -0.583 0.000 1.120 20 F CA -0.656 57.135 58.000 -0.349 0.000 1.144 20 F CB 0.352 39.251 39.000 -0.169 0.000 1.133 20 F HN 0.695 nan 8.300 nan 0.000 0.495 21 A N 6.155 128.309 122.820 -1.110 0.000 2.304 21 A HA 0.497 4.817 4.320 -0.000 0.000 0.323 21 A C -1.095 176.020 177.584 -0.781 0.000 1.195 21 A CA -0.489 51.019 52.037 -0.883 0.000 0.826 21 A CB 0.120 18.866 19.000 -0.423 0.000 1.184 21 A HN 0.944 nan 8.150 nan 0.000 0.496 22 Y N 0.705 120.728 120.300 -0.461 0.000 2.563 22 Y HA 0.550 5.100 4.550 -0.000 0.000 0.250 22 Y C 0.728 176.562 175.900 -0.109 0.000 1.126 22 Y CA -0.261 57.658 58.100 -0.302 0.000 1.231 22 Y CB -0.326 38.011 38.460 -0.205 0.000 1.288 22 Y HN 0.632 nan 8.280 nan 0.000 0.537 23 G N 0.884 109.486 108.800 -0.329 0.000 3.434 23 G HA2 0.226 4.186 3.960 -0.000 0.000 0.197 23 G HA3 0.226 4.186 3.960 -0.000 0.000 0.197 23 G C 0.898 175.675 174.900 -0.204 0.000 1.559 23 G CA 0.080 45.050 45.100 -0.216 0.000 0.852 23 G HN 0.228 nan 8.290 nan 0.000 0.682 24 S N -0.098 115.487 115.700 -0.192 0.000 2.470 24 S HA 0.009 4.479 4.470 -0.000 0.000 0.225 24 S C 1.322 175.907 174.600 -0.024 0.000 1.006 24 S CA 0.575 58.684 58.200 -0.152 0.000 0.934 24 S CB -0.101 63.057 63.200 -0.071 0.000 0.778 24 S HN 0.278 nan 8.310 nan 0.000 0.517 25 N N 1.584 120.273 118.700 -0.020 0.000 2.485 25 N HA 0.248 4.988 4.740 -0.000 0.000 0.199 25 N C 0.983 176.585 175.510 0.154 0.000 1.236 25 N CA 0.132 53.188 53.050 0.009 0.000 0.852 25 N CB -0.332 38.180 38.487 0.041 0.000 1.018 25 N HN 0.473 nan 8.380 nan 0.000 0.457 26 L N -0.466 120.821 121.223 0.106 0.000 2.156 26 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 26 L C 0.620 177.649 176.870 0.264 0.000 1.095 26 L CA 0.363 55.312 54.840 0.180 0.000 0.770 26 L CB -0.052 42.045 42.059 0.064 0.000 0.914 26 L HN 0.132 nan 8.230 nan 0.000 0.439 27 L N -0.268 121.049 121.223 0.157 0.000 2.278 27 L HA 0.108 4.448 4.340 -0.000 0.000 0.287 27 L C 1.299 178.235 176.870 0.111 0.000 1.072 27 L CA 0.638 55.557 54.840 0.132 0.000 0.819 27 L CB 0.886 42.989 42.059 0.074 0.000 1.176 27 L HN -0.015 nan 8.230 nan 0.000 0.435 28 T N 2.206 116.865 114.554 0.176 0.000 2.624 28 T HA -0.258 4.092 4.350 -0.000 0.000 0.268 28 T C 1.483 176.095 174.700 -0.145 0.000 1.041 28 T CA 2.196 64.317 62.100 0.035 0.000 1.159 28 T CB -0.056 68.921 68.868 0.181 0.000 0.863 28 T HN 0.758 nan 8.240 nan 0.000 0.434 29 E N 0.195 120.402 120.200 0.011 0.000 2.118 29 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 29 E C 2.401 179.012 176.600 0.017 0.000 0.992 29 E CA 1.061 57.489 56.400 0.047 0.000 0.804 29 E CB 0.010 29.752 29.700 0.069 0.000 0.741 29 E HN 0.143 nan 8.360 nan 0.000 0.458 30 R N 1.003 121.505 120.500 0.005 0.000 2.062 30 R HA -0.069 4.271 4.340 -0.000 0.000 0.231 30 R C 2.213 178.475 176.300 -0.063 0.000 1.136 30 R CA 1.522 57.634 56.100 0.020 0.000 0.948 30 R CB -0.876 29.473 30.300 0.081 0.000 0.845 30 R HN 0.342 nan 8.270 nan 0.000 0.430 31 I N 0.004 120.442 120.570 -0.220 0.000 2.286 31 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 31 I C 1.382 177.354 176.117 -0.242 0.000 1.115 31 I CA 1.713 62.795 61.300 -0.364 0.000 1.392 31 I CB -0.147 37.351 38.000 -0.836 0.000 1.065 31 I HN 0.415 nan 8.210 nan 0.000 0.418 32 H N 0.061 119.017 119.070 -0.190 0.000 2.545 32 H HA -0.063 4.493 4.556 -0.000 0.000 0.282 32 H C 2.168 177.452 175.328 -0.074 0.000 1.020 32 H CA 0.443 56.418 56.048 -0.121 0.000 1.243 32 H CB 0.178 29.898 29.762 -0.070 0.000 1.377 32 H HN 0.361 nan 8.280 nan 0.000 0.581 33 L N -0.011 121.243 121.223 0.051 0.000 2.046 33 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 33 L C 2.083 178.954 176.870 0.002 0.000 1.077 33 L CA 1.217 56.072 54.840 0.025 0.000 0.747 33 L CB -0.028 42.041 42.059 0.016 0.000 0.896 33 L HN 0.263 nan 8.230 nan 0.000 0.432 34 R N -0.728 119.764 120.500 -0.015 0.000 2.307 34 R HA 0.192 4.532 4.340 -0.000 0.000 0.200 34 R C -0.038 176.243 176.300 -0.030 0.000 0.893 34 R CA 0.216 56.298 56.100 -0.029 0.000 1.042 34 R CB 0.226 30.499 30.300 -0.046 0.000 1.059 34 R HN 0.347 nan 8.270 nan 0.000 0.530 35 N N 1.699 120.384 118.700 -0.025 0.000 2.765 35 N HA 0.153 4.893 4.740 -0.000 0.000 0.277 35 N C -2.263 173.286 175.510 0.066 0.000 1.750 35 N CA -1.062 51.979 53.050 -0.015 0.000 0.827 35 N CB 1.772 40.212 38.487 -0.078 0.000 1.200 35 N HN -0.040 nan 8.380 nan 0.000 0.494 36 P HA -0.060 nan 4.420 nan 0.000 0.230 36 P C 1.015 178.206 177.300 -0.180 0.000 1.158 36 P CA 0.905 63.942 63.100 -0.104 0.000 0.769 36 P CB 0.331 31.965 31.700 -0.110 0.000 0.807 37 S N -1.683 114.003 115.700 -0.024 0.000 2.540 37 S HA 0.367 4.837 4.470 -0.000 0.000 0.218 37 S C 1.134 175.789 174.600 0.093 0.000 0.977 37 S CA -0.278 57.924 58.200 0.003 0.000 0.918 37 S CB -0.643 62.562 63.200 0.008 0.000 0.806 37 S HN 0.155 nan 8.310 nan 0.000 0.496 38 A N 1.551 124.457 122.820 0.143 0.000 2.587 38 A HA 0.555 4.875 4.320 -0.000 0.000 0.235 38 A C 0.501 178.336 177.584 0.418 0.000 1.044 38 A CA 0.398 52.547 52.037 0.187 0.000 0.754 38 A CB -0.406 18.561 19.000 -0.054 0.000 0.968 38 A HN 1.055 nan 8.150 nan 0.000 0.509 39 A N 2.433 125.524 122.820 0.451 0.000 2.343 39 A HA 0.601 4.921 4.320 -0.000 0.000 0.316 39 A C -0.352 177.570 177.584 0.562 0.000 1.104 39 A CA -0.600 51.727 52.037 0.484 0.000 0.768 39 A CB 0.446 19.621 19.000 0.292 0.000 1.213 39 A HN 1.226 nan 8.150 nan 0.000 0.456 40 F N 2.903 123.042 119.950 0.316 0.000 2.602 40 F HA 0.198 4.725 4.527 -0.000 0.000 0.385 40 F C 0.541 176.338 175.800 -0.005 0.000 1.063 40 F CA 0.557 58.488 58.000 -0.116 0.000 1.233 40 F CB 0.259 39.145 39.000 -0.190 0.000 1.067 40 F HN 0.656 nan 8.300 nan 0.000 0.564 41 F N 5.911 125.419 119.950 -0.738 0.000 2.390 41 F HA 0.246 4.773 4.527 -0.000 0.000 0.281 41 F C 0.626 176.009 175.800 -0.694 0.000 1.016 41 F CA 0.755 58.464 58.000 -0.485 0.000 1.286 41 F CB 0.334 39.145 39.000 -0.314 0.000 1.134 41 F HN 0.661 nan 8.300 nan 0.000 0.597 42 C N -1.430 117.229 119.300 -1.068 0.000 3.176 42 C HA 0.601 5.061 4.460 -0.000 0.000 0.343 42 C C -0.858 173.793 174.990 -0.565 0.000 1.332 42 C CA -1.667 56.868 59.018 -0.805 0.000 1.200 42 C CB 0.158 27.665 27.740 -0.389 0.000 1.440 42 C HN 0.054 nan 8.230 nan 0.000 0.458 43 V N 1.821 121.649 119.914 -0.144 0.000 2.686 43 V HA 0.761 4.881 4.120 -0.000 0.000 0.295 43 V C 0.821 176.994 176.094 0.132 0.000 1.057 43 V CA 1.182 63.510 62.300 0.047 0.000 1.012 43 V CB 1.156 33.089 31.823 0.183 0.000 1.006 43 V HN 1.709 nan 8.190 nan 0.000 0.477 44 A N 4.638 127.580 122.820 0.204 0.000 2.602 44 A HA 0.874 5.194 4.320 -0.000 0.000 0.290 44 A C -0.833 176.606 177.584 -0.241 0.000 1.114 44 A CA -0.871 51.187 52.037 0.035 0.000 0.683 44 A CB 1.714 20.701 19.000 -0.022 0.000 1.281 44 A HN 0.763 nan 8.150 nan 0.000 0.416 45 R N 0.492 120.533 120.500 -0.765 0.000 2.534 45 R HA 0.626 4.966 4.340 -0.000 0.000 0.301 45 R C -1.943 173.893 176.300 -0.772 0.000 0.961 45 R CA -0.643 54.712 56.100 -1.243 0.000 0.871 45 R CB 1.298 30.486 30.300 -1.854 0.000 1.170 45 R HN 0.658 nan 8.270 nan 0.000 0.446 46 L N 4.040 124.856 121.223 -0.679 0.000 2.259 46 L HA 0.329 4.669 4.340 -0.000 0.000 0.288 46 L C -0.505 176.175 176.870 -0.318 0.000 1.051 46 L CA -0.172 54.325 54.840 -0.572 0.000 0.824 46 L CB 1.116 42.755 42.059 -0.701 0.000 1.206 46 L HN 0.662 nan 8.230 nan 0.000 0.429 47 Q N 3.029 122.692 119.800 -0.227 0.000 2.340 47 Q HA 0.215 4.555 4.340 -0.000 0.000 0.249 47 Q C 0.014 176.035 176.000 0.036 0.000 0.957 47 Q CA 0.680 56.417 55.803 -0.110 0.000 0.882 47 Q CB 0.591 29.263 28.738 -0.110 0.000 1.235 47 Q HN 0.698 nan 8.270 nan 0.000 0.439 48 D N 1.326 121.729 120.400 0.004 0.000 2.945 48 D HA -0.235 4.405 4.640 -0.000 0.000 0.225 48 D C -0.985 175.248 176.300 -0.112 0.000 1.158 48 D CA 0.880 54.856 54.000 -0.040 0.000 0.805 48 D CB -1.393 39.364 40.800 -0.071 0.000 1.098 48 D HN 0.264 nan 8.370 nan 0.000 0.426 49 F N 0.329 120.168 119.950 -0.184 0.000 2.561 49 F HA 0.470 4.997 4.527 -0.000 0.000 0.321 49 F C 0.633 176.244 175.800 -0.315 0.000 1.065 49 F CA -0.797 57.049 58.000 -0.256 0.000 0.934 49 F CB 1.894 40.739 39.000 -0.257 0.000 1.215 49 F HN -0.360 nan 8.300 nan 0.000 0.471 50 K N 2.377 122.549 120.400 -0.379 0.000 2.324 50 K HA 0.564 4.884 4.320 -0.000 0.000 0.253 50 K C -1.375 174.945 176.600 -0.467 0.000 0.932 50 K CA -0.929 55.097 56.287 -0.436 0.000 0.799 50 K CB 1.711 33.862 32.500 -0.581 0.000 1.154 50 K HN 0.603 nan 8.250 nan 0.000 0.425 51 L N 3.126 124.214 121.223 -0.225 0.000 2.456 51 L HA 0.257 4.597 4.340 -0.000 0.000 0.272 51 L C -0.598 176.155 176.870 -0.196 0.000 1.189 51 L CA 1.000 55.705 54.840 -0.224 0.000 0.846 51 L CB 0.764 42.765 42.059 -0.096 0.000 1.111 51 L HN 0.736 nan 8.230 nan 0.000 0.475 52 D N 2.447 122.679 120.400 -0.279 0.000 2.583 52 D HA 0.484 5.124 4.640 -0.000 0.000 0.248 52 D C -1.666 174.328 176.300 -0.510 0.000 1.209 52 D CA -0.207 53.730 54.000 -0.104 0.000 0.848 52 D CB 1.216 42.218 40.800 0.337 0.000 1.431 52 D HN 0.232 nan 8.370 nan 0.000 0.436 53 F N 0.051 120.109 119.950 0.180 0.000 2.551 53 F HA 0.804 5.331 4.527 -0.000 0.000 0.316 53 F C 0.995 176.887 175.800 0.153 0.000 1.089 53 F CA -0.248 57.838 58.000 0.143 0.000 0.915 53 F CB 2.603 41.702 39.000 0.166 0.000 1.186 53 F HN 0.393 nan 8.300 nan 0.000 0.456 54 G N 0.988 109.938 108.800 0.249 0.000 2.554 54 G HA2 0.304 4.264 3.960 -0.000 0.000 0.306 54 G HA3 0.304 4.264 3.960 -0.000 0.000 0.306 54 G C -2.099 172.914 174.900 0.189 0.000 1.320 54 G CA -1.007 44.272 45.100 0.298 0.000 0.800 54 G HN 0.367 nan 8.290 nan 0.000 0.481 55 N N 0.900 119.726 118.700 0.211 0.000 2.469 55 N HA 0.433 5.173 4.740 -0.000 0.000 0.253 55 N C -0.193 175.393 175.510 0.127 0.000 0.970 55 N CA -0.272 52.851 53.050 0.122 0.000 0.940 55 N CB 1.781 40.325 38.487 0.094 0.000 1.128 55 N HN 0.471 nan 8.380 nan 0.000 0.503 56 S N 2.056 117.792 115.700 0.061 0.000 2.537 56 S HA -0.043 4.427 4.470 -0.000 0.000 0.286 56 S C 0.636 175.259 174.600 0.038 0.000 1.299 56 S CA 0.243 58.465 58.200 0.036 0.000 1.067 56 S CB 0.052 63.224 63.200 -0.048 0.000 0.864 56 S HN 0.478 nan 8.310 nan 0.000 0.494 57 Q N 2.536 122.362 119.800 0.043 0.000 2.439 57 Q HA -0.247 4.093 4.340 -0.000 0.000 0.247 57 Q C 0.967 176.981 176.000 0.024 0.000 0.899 57 Q CA 1.368 57.186 55.803 0.026 0.000 1.201 57 Q CB -2.408 26.340 28.738 0.016 0.000 1.608 57 Q HN 1.755 nan 8.270 nan 0.000 0.563 58 G N -0.407 108.416 108.800 0.038 0.000 2.162 58 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.260 58 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.260 58 G C 0.033 174.953 174.900 0.033 0.000 0.976 58 G CA 0.788 45.908 45.100 0.035 0.000 0.655 58 G HN 0.326 nan 8.290 nan 0.000 0.533 59 K N 1.251 121.669 120.400 0.030 0.000 2.213 59 K HA 0.497 4.817 4.320 -0.000 0.000 0.270 59 K C 0.251 176.862 176.600 0.019 0.000 1.002 59 K CA -0.304 55.994 56.287 0.020 0.000 0.868 59 K CB 1.065 33.571 32.500 0.011 0.000 1.093 59 K HN 0.105 nan 8.250 nan 0.000 0.454 60 T N 1.554 116.117 114.554 0.014 0.000 2.870 60 T HA -0.022 4.328 4.350 -0.000 0.000 0.300 60 T C 0.411 175.090 174.700 -0.034 0.000 0.989 60 T CA -0.165 61.937 62.100 0.002 0.000 1.139 60 T CB 0.947 69.820 68.868 0.007 0.000 0.920 60 T HN 0.541 nan 8.240 nan 0.000 0.537 61 S N 2.632 118.304 115.700 -0.046 0.000 2.563 61 S HA -0.048 4.422 4.470 -0.000 0.000 0.294 61 S C 1.170 175.630 174.600 -0.234 0.000 1.279 61 S CA -0.294 57.852 58.200 -0.088 0.000 1.069 61 S CB 0.338 63.522 63.200 -0.026 0.000 0.828 61 S HN 0.603 nan 8.310 nan 0.000 0.497 62 Q N 3.399 123.038 119.800 -0.267 0.000 2.319 62 Q HA 0.056 4.396 4.340 -0.000 0.000 0.202 62 Q C 1.726 177.355 176.000 -0.619 0.000 0.896 62 Q CA 0.480 56.020 55.803 -0.439 0.000 0.942 62 Q CB -0.088 28.536 28.738 -0.189 0.000 1.083 62 Q HN 0.816 nan 8.270 nan 0.000 0.510 63 T N -1.033 113.213 114.554 -0.513 0.000 2.809 63 T HA -0.071 4.279 4.350 -0.000 0.000 0.260 63 T C 1.117 175.341 174.700 -0.794 0.000 1.039 63 T CA 0.918 62.621 62.100 -0.662 0.000 1.141 63 T CB -0.113 68.311 68.868 -0.740 0.000 0.869 63 T HN 0.412 nan 8.240 nan 0.000 0.437 64 W N -0.215 120.847 121.300 -0.397 0.000 2.915 64 W HA 0.301 4.961 4.660 -0.000 0.000 0.276 64 W C 0.446 176.801 176.519 -0.273 0.000 1.215 64 W CA -0.424 56.746 57.345 -0.291 0.000 1.514 64 W CB 0.073 29.270 29.460 -0.439 0.000 1.017 64 W HN 0.387 nan 8.180 nan 0.000 0.598 65 H N -0.605 118.378 119.070 -0.145 0.000 2.839 65 H HA -0.064 4.492 4.556 -0.000 0.000 0.298 65 H C 0.427 175.583 175.328 -0.286 0.000 1.224 65 H CA 0.691 56.487 56.048 -0.420 0.000 1.144 65 H CB -1.466 27.591 29.762 -1.175 0.000 1.372 65 H HN 0.273 nan 8.280 nan 0.000 0.408 66 G N -1.858 106.927 108.800 -0.024 0.000 2.489 66 G HA2 0.520 4.480 3.960 -0.000 0.000 0.305 66 G HA3 0.520 4.480 3.960 -0.000 0.000 0.305 66 G C -0.012 174.900 174.900 0.018 0.000 1.311 66 G CA -0.336 44.774 45.100 0.018 0.000 0.813 66 G HN 0.480 nan 8.290 nan 0.000 0.480 67 G N -0.700 108.145 108.800 0.075 0.000 2.491 67 G HA2 0.550 4.510 3.960 -0.000 0.000 0.242 67 G HA3 0.550 4.510 3.960 -0.000 0.000 0.242 67 G C 0.234 175.245 174.900 0.184 0.000 1.266 67 G CA 0.072 45.269 45.100 0.163 0.000 0.844 67 G HN 1.145 nan 8.290 nan 0.000 0.571 68 I N -0.501 120.177 120.570 0.180 0.000 2.648 68 I HA 0.756 4.926 4.170 -0.000 0.000 0.304 68 I C 0.533 176.883 176.117 0.387 0.000 1.009 68 I CA -1.354 60.047 61.300 0.168 0.000 1.114 68 I CB 2.042 40.016 38.000 -0.044 0.000 1.293 68 I HN 0.564 nan 8.210 nan 0.000 0.449 69 A N 3.261 126.404 122.820 0.539 0.000 2.498 69 A HA 0.554 4.874 4.320 -0.000 0.000 0.239 69 A C 0.197 177.953 177.584 0.287 0.000 1.068 69 A CA 0.329 52.475 52.037 0.182 0.000 0.766 69 A CB 0.257 19.408 19.000 0.252 0.000 1.003 69 A HN 0.912 nan 8.150 nan 0.000 0.497 70 T N 0.558 115.178 114.554 0.111 0.000 2.769 70 T HA 0.610 4.960 4.350 -0.000 0.000 0.306 70 T C -1.073 173.592 174.700 -0.059 0.000 1.400 70 T CA 0.008 62.213 62.100 0.175 0.000 1.007 70 T CB 0.698 69.476 68.868 -0.151 0.000 1.392 70 T HN 1.237 nan 8.240 nan 0.000 0.500 71 I N 0.464 121.021 120.570 -0.021 0.000 2.969 71 I HA 0.958 5.128 4.170 -0.000 0.000 0.307 71 I C -1.534 174.727 176.117 0.240 0.000 1.149 71 I CA -1.446 59.795 61.300 -0.098 0.000 1.008 71 I CB 2.298 40.086 38.000 -0.353 0.000 1.232 71 I HN 0.723 nan 8.210 nan 0.000 0.435 72 F N 0.285 120.353 119.950 0.197 0.000 2.668 72 F HA 0.572 5.099 4.527 -0.000 0.000 0.309 72 F C -0.970 174.692 175.800 -0.230 0.000 1.117 72 F CA -1.065 56.982 58.000 0.078 0.000 0.951 72 F CB 1.184 40.225 39.000 0.069 0.000 1.323 72 F HN 0.538 nan 8.300 nan 0.000 0.451 73 Q N 1.340 120.932 119.800 -0.346 0.000 2.289 73 Q HA 0.451 4.791 4.340 -0.000 0.000 0.273 73 Q C -0.631 175.237 176.000 -0.219 0.000 1.029 73 Q CA 0.064 55.431 55.803 -0.726 0.000 0.896 73 Q CB 1.100 29.483 28.738 -0.592 0.000 1.182 73 Q HN 0.667 nan 8.270 nan 0.000 0.385 74 S N 3.715 119.247 115.700 -0.281 0.000 2.536 74 S HA 0.361 4.831 4.470 -0.000 0.000 0.246 74 S C -2.734 171.809 174.600 -0.095 0.000 1.077 74 S CA -1.434 56.710 58.200 -0.095 0.000 1.091 74 S CB 0.824 63.960 63.200 -0.107 0.000 1.148 74 S HN 0.265 nan 8.310 nan 0.000 0.447 75 P HA 0.373 nan 4.420 nan 0.000 0.268 75 P C 0.997 178.284 177.300 -0.022 0.000 1.204 75 P CA 1.010 64.081 63.100 -0.048 0.000 0.768 75 P CB 0.680 32.359 31.700 -0.036 0.000 0.842 76 G N 1.703 110.493 108.800 -0.018 0.000 2.234 76 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.235 76 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.235 76 G C 0.003 174.908 174.900 0.009 0.000 0.997 76 G CA -0.293 44.808 45.100 0.001 0.000 0.623 76 G HN 0.524 nan 8.290 nan 0.000 0.514 77 D N 1.372 121.767 120.400 -0.008 0.000 2.277 77 D HA 0.566 5.206 4.640 -0.000 0.000 0.250 77 D C 0.370 176.673 176.300 0.005 0.000 1.032 77 D CA 0.312 54.312 54.000 0.000 0.000 0.947 77 D CB 1.233 42.006 40.800 -0.045 0.000 1.159 77 D HN 0.703 nan 8.370 nan 0.000 0.460 78 E N -1.237 118.990 120.200 0.044 0.000 2.429 78 E HA 0.631 4.981 4.350 -0.000 0.000 0.276 78 E C -1.542 175.095 176.600 0.062 0.000 0.953 78 E CA -0.992 55.409 56.400 0.001 0.000 0.787 78 E CB 1.866 31.540 29.700 -0.044 0.000 1.307 78 E HN 0.041 nan 8.360 nan 0.000 0.458 79 V N 1.201 121.055 119.914 -0.099 0.000 2.623 79 V HA 0.330 4.450 4.120 -0.000 0.000 0.304 79 V C -1.452 174.440 176.094 -0.336 0.000 1.054 79 V CA -0.693 61.574 62.300 -0.055 0.000 0.882 79 V CB 1.260 33.059 31.823 -0.040 0.000 1.002 79 V HN 0.657 nan 8.190 nan 0.000 0.424 80 W N 2.756 123.582 121.300 -0.789 0.000 2.496 80 W HA 0.775 5.435 4.660 0.000 0.000 0.327 80 W C 0.628 176.979 176.519 -0.279 0.000 1.086 80 W CA 0.103 57.093 57.345 -0.590 0.000 1.222 80 W CB 1.999 30.875 29.460 -0.974 0.000 1.304 80 W HN 0.801 nan 8.180 nan 0.000 0.547 81 G N 0.290 109.135 108.800 0.076 0.000 2.827 81 G HA2 0.657 4.617 3.960 -0.000 0.000 0.296 81 G HA3 0.657 4.617 3.960 -0.000 0.000 0.296 81 G C -2.022 172.728 174.900 -0.251 0.000 1.362 81 G CA -0.808 44.060 45.100 -0.386 0.000 0.809 81 G HN 0.235 nan 8.290 nan 0.000 0.522 82 V N -0.024 119.617 119.914 -0.454 0.000 2.513 82 V HA 0.550 4.670 4.120 -0.000 0.000 0.299 82 V C -0.242 175.479 176.094 -0.622 0.000 1.035 82 V CA -0.660 61.349 62.300 -0.484 0.000 0.889 82 V CB 1.656 33.163 31.823 -0.526 0.000 0.988 82 V HN 0.527 nan 8.190 nan 0.000 0.440 83 V N 3.750 123.326 119.914 -0.563 0.000 2.394 83 V HA 0.414 4.534 4.120 -0.000 0.000 0.282 83 V C -0.775 175.003 176.094 -0.527 0.000 1.031 83 V CA -0.569 61.526 62.300 -0.342 0.000 0.881 83 V CB 1.221 33.016 31.823 -0.047 0.000 0.982 83 V HN 0.883 nan 8.190 nan 0.000 0.451 84 W N 3.411 124.629 121.300 -0.137 0.000 2.551 84 W HA 0.576 5.236 4.660 -0.000 0.000 0.330 84 W C 0.214 176.668 176.519 -0.108 0.000 1.063 84 W CA -0.702 56.607 57.345 -0.060 0.000 1.222 84 W CB 1.288 30.770 29.460 0.036 0.000 1.349 84 W HN 0.325 nan 8.180 nan 0.000 0.536 85 K N 4.022 124.512 120.400 0.151 0.000 2.211 85 K HA 0.601 4.921 4.320 -0.000 0.000 0.275 85 K C -0.612 175.931 176.600 -0.095 0.000 1.024 85 K CA -0.226 56.027 56.287 -0.057 0.000 0.887 85 K CB 0.517 33.035 32.500 0.031 0.000 1.084 85 K HN 0.554 nan 8.250 nan 0.000 0.463 86 M N 2.467 121.829 119.600 -0.398 0.000 2.593 86 M HA 0.282 4.762 4.480 -0.000 0.000 0.290 86 M C -0.826 175.318 176.300 -0.261 0.000 1.244 86 M CA -1.031 54.032 55.300 -0.395 0.000 0.857 86 M CB 2.100 34.319 32.600 -0.635 0.000 1.738 86 M HN 0.524 nan 8.290 nan 0.000 0.461 87 N N 0.718 119.416 118.700 -0.003 0.000 2.518 87 N HA 0.130 4.870 4.740 -0.000 0.000 0.266 87 N C 0.239 175.955 175.510 0.344 0.000 1.196 87 N CA -0.340 52.787 53.050 0.128 0.000 0.947 87 N CB 1.137 39.680 38.487 0.092 0.000 1.098 87 N HN 0.546 nan 8.380 nan 0.000 0.450 88 K N 0.551 121.151 120.400 0.333 0.000 2.281 88 K HA -0.142 4.178 4.320 -0.000 0.000 0.203 88 K C 1.423 178.095 176.600 0.121 0.000 1.046 88 K CA 1.058 57.504 56.287 0.266 0.000 0.938 88 K CB -0.031 32.547 32.500 0.131 0.000 0.737 88 K HN 0.636 nan 8.250 nan 0.000 0.458 89 S N 0.320 116.089 115.700 0.115 0.000 2.500 89 S HA -0.112 4.358 4.470 -0.000 0.000 0.239 89 S C 0.986 175.629 174.600 0.071 0.000 0.989 89 S CA 1.079 59.319 58.200 0.066 0.000 0.951 89 S CB -0.341 62.891 63.200 0.053 0.000 0.759 89 S HN 0.375 nan 8.310 nan 0.000 0.523 90 N N 0.740 119.526 118.700 0.145 0.000 2.270 90 N HA 0.361 5.101 4.740 -0.000 0.000 0.198 90 N C 1.093 176.668 175.510 0.107 0.000 1.117 90 N CA -0.093 53.037 53.050 0.133 0.000 0.845 90 N CB -0.055 38.532 38.487 0.166 0.000 0.980 90 N HN 0.272 nan 8.380 nan 0.000 0.486 91 L N 0.555 121.777 121.223 -0.003 0.000 1.994 91 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 91 L C 1.807 178.631 176.870 -0.076 0.000 1.071 91 L CA 1.069 55.805 54.840 -0.174 0.000 0.745 91 L CB -0.266 41.596 42.059 -0.328 0.000 0.892 91 L HN 0.261 nan 8.230 nan 0.000 0.431 92 N N -0.868 117.802 118.700 -0.050 0.000 2.244 92 N HA -0.169 4.571 4.740 -0.000 0.000 0.183 92 N C 2.045 177.540 175.510 -0.025 0.000 1.016 92 N CA 1.485 54.516 53.050 -0.031 0.000 0.866 92 N CB -0.223 38.249 38.487 -0.024 0.000 0.980 92 N HN 0.196 nan 8.380 nan 0.000 0.430 93 S N 0.420 116.107 115.700 -0.021 0.000 2.357 93 S HA -0.007 4.463 4.470 -0.000 0.000 0.221 93 S C 1.851 176.416 174.600 -0.058 0.000 1.031 93 S CA 0.401 58.583 58.200 -0.030 0.000 0.982 93 S CB -0.251 62.939 63.200 -0.017 0.000 0.853 93 S HN 0.190 nan 8.310 nan 0.000 0.458 94 L N 2.000 123.191 121.223 -0.052 0.000 2.056 94 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 94 L C 1.754 178.522 176.870 -0.170 0.000 1.078 94 L CA 2.111 56.877 54.840 -0.125 0.000 0.749 94 L CB -0.885 41.121 42.059 -0.087 0.000 0.901 94 L HN 0.200 nan 8.230 nan 0.000 0.433 95 D N -0.445 119.930 120.400 -0.040 0.000 2.104 95 D HA -0.225 4.415 4.640 -0.000 0.000 0.194 95 D C 2.108 178.365 176.300 -0.073 0.000 0.994 95 D CA 1.266 55.263 54.000 -0.005 0.000 0.830 95 D CB -0.178 40.661 40.800 0.064 0.000 0.959 95 D HN 0.381 nan 8.370 nan 0.000 0.452 96 E N 0.811 120.977 120.200 -0.057 0.000 2.049 96 E HA -0.233 4.117 4.350 -0.000 0.000 0.198 96 E C 1.994 178.546 176.600 -0.081 0.000 1.007 96 E CA 1.260 57.630 56.400 -0.051 0.000 0.809 96 E CB -0.120 29.558 29.700 -0.038 0.000 0.749 96 E HN 0.387 nan 8.360 nan 0.000 0.450 97 Q N -0.155 119.573 119.800 -0.120 0.000 2.112 97 Q HA -0.172 4.168 4.340 -0.000 0.000 0.206 97 Q C 1.781 177.672 176.000 -0.181 0.000 0.987 97 Q CA 1.628 57.345 55.803 -0.143 0.000 0.858 97 Q CB -0.019 28.613 28.738 -0.177 0.000 0.905 97 Q HN 0.179 nan 8.270 nan 0.000 0.420 98 E N -0.923 119.085 120.200 -0.321 0.000 2.502 98 E HA 0.056 4.406 4.350 -0.000 0.000 0.194 98 E C 0.653 177.211 176.600 -0.069 0.000 1.062 98 E CA 0.665 56.820 56.400 -0.408 0.000 0.867 98 E CB 0.388 29.444 29.700 -1.074 0.000 0.888 98 E HN 0.485 nan 8.360 nan 0.000 0.510 99 G N 1.114 109.901 108.800 -0.022 0.000 2.225 99 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.264 99 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.264 99 G C 1.055 176.011 174.900 0.094 0.000 1.060 99 G CA 0.408 45.545 45.100 0.061 0.000 0.833 99 G HN 0.255 nan 8.290 nan 0.000 0.498 100 V N 0.201 120.161 119.914 0.076 0.000 2.358 100 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 100 V C 2.849 178.991 176.094 0.081 0.000 1.047 100 V CA 2.369 64.740 62.300 0.118 0.000 1.035 100 V CB -0.293 31.620 31.823 0.151 0.000 0.658 100 V HN 0.444 nan 8.190 nan 0.000 0.452 101 K N 0.952 121.382 120.400 0.051 0.000 2.097 101 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 101 K C 2.234 178.855 176.600 0.035 0.000 1.050 101 K CA 1.630 57.939 56.287 0.037 0.000 0.938 101 K CB -0.558 31.956 32.500 0.022 0.000 0.718 101 K HN 0.633 nan 8.250 nan 0.000 0.442 102 S N -0.348 115.373 115.700 0.035 0.000 2.650 102 S HA 0.110 4.580 4.470 -0.000 0.000 0.219 102 S C 1.182 175.802 174.600 0.034 0.000 0.960 102 S CA 0.619 58.836 58.200 0.029 0.000 0.925 102 S CB -0.109 63.104 63.200 0.022 0.000 0.775 102 S HN 0.420 nan 8.310 nan 0.000 0.525 103 G N 1.021 109.851 108.800 0.049 0.000 2.137 103 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.237 103 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.237 103 G C 0.340 175.264 174.900 0.039 0.000 1.002 103 G CA 0.497 45.627 45.100 0.049 0.000 0.702 103 G HN 0.565 nan 8.290 nan 0.000 0.515 104 M N -1.386 118.243 119.600 0.049 0.000 2.191 104 M HA 0.411 4.891 4.480 -0.000 0.000 0.262 104 M C 0.717 176.926 176.300 -0.153 0.000 1.083 104 M CA 1.111 56.401 55.300 -0.017 0.000 1.154 104 M CB 0.347 32.988 32.600 0.069 0.000 1.344 104 M HN 0.212 nan 8.290 nan 0.000 0.431 105 Y N -1.190 119.163 120.300 0.089 0.000 2.598 105 Y HA 0.587 5.137 4.550 -0.000 0.000 0.340 105 Y C -0.654 175.355 175.900 0.181 0.000 1.038 105 Y CA -1.081 57.111 58.100 0.153 0.000 1.100 105 Y CB 1.569 40.141 38.460 0.187 0.000 1.281 105 Y HN -0.210 nan 8.280 nan 0.000 0.488 106 V N 2.017 122.162 119.914 0.386 0.000 2.667 106 V HA 0.513 4.633 4.120 -0.000 0.000 0.308 106 V C -0.852 175.426 176.094 0.307 0.000 1.048 106 V CA -0.878 61.592 62.300 0.283 0.000 0.928 106 V CB 1.827 33.760 31.823 0.184 0.000 1.004 106 V HN 0.558 nan 8.190 nan 0.000 0.444 107 V N 7.369 127.386 119.914 0.172 0.000 2.572 107 V HA 0.274 4.394 4.120 -0.000 0.000 0.291 107 V C 0.314 176.375 176.094 -0.055 0.000 1.039 107 V CA 0.273 62.524 62.300 -0.081 0.000 1.055 107 V CB 0.736 32.500 31.823 -0.099 0.000 0.969 107 V HN 0.732 nan 8.190 nan 0.000 0.482 108 I N 1.489 121.990 120.570 -0.115 0.000 2.957 108 I HA 0.762 4.932 4.170 -0.000 0.000 0.310 108 I C -0.399 175.672 176.117 -0.077 0.000 1.063 108 I CA -0.906 60.370 61.300 -0.041 0.000 1.033 108 I CB 2.229 40.248 38.000 0.032 0.000 1.230 108 I HN 0.606 nan 8.210 nan 0.000 0.447 109 E N 3.353 123.525 120.200 -0.046 0.000 2.158 109 E HA 0.593 4.942 4.350 -0.000 0.000 0.271 109 E C -1.317 175.239 176.600 -0.074 0.000 0.911 109 E CA -0.804 55.562 56.400 -0.055 0.000 0.767 109 E CB 1.941 31.616 29.700 -0.041 0.000 1.120 109 E HN 0.650 nan 8.360 nan 0.000 0.405 110 V N 1.009 120.846 119.914 -0.128 0.000 2.960 110 V HA 0.612 4.732 4.120 -0.000 0.000 0.315 110 V C -0.731 175.229 176.094 -0.223 0.000 1.087 110 V CA -1.097 61.072 62.300 -0.217 0.000 0.982 110 V CB 1.849 33.424 31.823 -0.414 0.000 1.039 110 V HN 0.578 nan 8.190 nan 0.000 0.437 111 K N 2.059 122.321 120.400 -0.229 0.000 2.339 111 K HA 0.697 5.017 4.320 -0.000 0.000 0.264 111 K C -0.640 175.777 176.600 -0.306 0.000 0.986 111 K CA -0.544 55.616 56.287 -0.212 0.000 0.866 111 K CB 1.901 34.322 32.500 -0.132 0.000 1.103 111 K HN 0.876 nan 8.250 nan 0.000 0.441 112 V N -0.601 119.100 119.914 -0.355 0.000 2.975 112 V HA 0.888 5.008 4.120 -0.000 0.000 0.318 112 V C -0.454 175.472 176.094 -0.279 0.000 1.077 112 V CA -1.022 61.014 62.300 -0.440 0.000 1.000 112 V CB 1.694 33.126 31.823 -0.651 0.000 1.066 112 V HN 0.707 nan 8.190 nan 0.000 0.452 113 A N 1.888 124.533 122.820 -0.291 0.000 2.318 113 A HA 0.787 5.107 4.320 -0.000 0.000 0.317 113 A C 0.270 177.755 177.584 -0.165 0.000 1.159 113 A CA -0.003 51.917 52.037 -0.195 0.000 0.799 113 A CB 0.901 19.785 19.000 -0.193 0.000 1.194 113 A HN 1.540 nan 8.150 nan 0.000 0.479 114 T N 0.118 114.631 114.554 -0.069 0.000 2.788 114 T HA 0.221 4.571 4.350 -0.000 0.000 0.287 114 T C 0.768 175.491 174.700 0.039 0.000 1.007 114 T CA -0.073 62.026 62.100 -0.001 0.000 1.005 114 T CB 0.599 69.468 68.868 0.002 0.000 1.012 114 T HN 0.623 nan 8.240 nan 0.000 0.530 115 Q N -0.329 119.533 119.800 0.104 0.000 2.435 115 Q HA -0.011 4.329 4.340 -0.000 0.000 0.207 115 Q C 0.834 176.872 176.000 0.064 0.000 0.956 115 Q CA 0.855 56.736 55.803 0.130 0.000 0.917 115 Q CB 0.067 28.894 28.738 0.148 0.000 0.997 115 Q HN 0.695 nan 8.270 nan 0.000 0.497 116 E N -0.739 119.481 120.200 0.034 0.000 2.370 116 E HA 0.143 4.493 4.350 -0.000 0.000 0.194 116 E C 0.482 177.086 176.600 0.007 0.000 1.057 116 E CA 0.268 56.677 56.400 0.016 0.000 1.011 116 E CB 0.539 30.242 29.700 0.004 0.000 1.132 116 E HN 0.386 nan 8.360 nan 0.000 0.450 117 G N 1.012 109.815 108.800 0.006 0.000 2.148 117 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.254 117 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.254 117 G C 0.005 174.895 174.900 -0.016 0.000 0.981 117 G CA 0.133 45.229 45.100 -0.007 0.000 0.670 117 G HN 0.254 nan 8.290 nan 0.000 0.528 118 K N 0.504 120.896 120.400 -0.015 0.000 2.183 118 K HA 0.498 4.818 4.320 -0.000 0.000 0.274 118 K C 0.083 176.665 176.600 -0.030 0.000 1.009 118 K CA -0.515 55.764 56.287 -0.013 0.000 0.888 118 K CB 1.694 34.196 32.500 0.004 0.000 1.078 118 K HN 0.298 nan 8.250 nan 0.000 0.459 119 E N 3.394 123.572 120.200 -0.036 0.000 2.227 119 E HA 0.198 4.548 4.350 -0.000 0.000 0.282 119 E C -0.729 175.844 176.600 -0.044 0.000 1.015 119 E CA -0.602 55.762 56.400 -0.061 0.000 0.823 119 E CB 0.702 30.364 29.700 -0.063 0.000 1.081 119 E HN 0.307 nan 8.360 nan 0.000 0.396 120 I N 3.149 123.678 120.570 -0.069 0.000 2.465 120 I HA 0.199 4.369 4.170 -0.000 0.000 0.291 120 I C -0.001 176.053 176.117 -0.105 0.000 1.014 120 I CA -0.638 60.627 61.300 -0.058 0.000 1.093 120 I CB 1.676 39.668 38.000 -0.013 0.000 1.267 120 I HN 0.399 nan 8.210 nan 0.000 0.431 121 T N 5.444 119.944 114.554 -0.091 0.000 2.744 121 T HA 0.505 4.855 4.350 -0.000 0.000 0.291 121 T C -0.174 174.480 174.700 -0.076 0.000 0.957 121 T CA -0.138 61.908 62.100 -0.088 0.000 1.002 121 T CB 0.349 69.180 68.868 -0.062 0.000 0.919 121 T HN 0.641 nan 8.240 nan 0.000 0.468 122 C N 2.727 121.983 119.300 -0.072 0.000 2.848 122 C HA 0.668 5.128 4.460 -0.000 0.000 0.317 122 C C 0.355 175.364 174.990 0.032 0.000 1.260 122 C CA -1.359 57.660 59.018 0.001 0.000 1.656 122 C CB 1.591 29.349 27.740 0.030 0.000 2.174 122 C HN 0.873 nan 8.230 nan 0.000 0.479 123 R N 0.965 121.544 120.500 0.131 0.000 2.410 123 R HA 0.621 4.961 4.340 -0.000 0.000 0.288 123 R C -0.013 176.374 176.300 0.146 0.000 1.051 123 R CA 0.408 56.556 56.100 0.079 0.000 1.021 123 R CB 1.005 31.380 30.300 0.124 0.000 1.032 123 R HN 0.945 nan 8.270 nan 0.000 0.481 124 S N 1.940 117.617 115.700 -0.039 0.000 2.973 124 S HA 0.592 5.062 4.470 -0.000 0.000 0.317 124 S C -2.012 172.415 174.600 -0.289 0.000 1.196 124 S CA -0.601 57.656 58.200 0.095 0.000 0.894 124 S CB 0.823 64.205 63.200 0.303 0.000 1.292 124 S HN 0.498 nan 8.310 nan 0.000 0.614 125 Y N 0.359 120.827 120.300 0.281 0.000 2.552 125 Y HA 0.635 5.185 4.550 -0.000 0.000 0.337 125 Y C -1.085 175.066 175.900 0.418 0.000 1.094 125 Y CA -1.031 57.214 58.100 0.241 0.000 1.028 125 Y CB 1.735 40.191 38.460 -0.008 0.000 1.321 125 Y HN 0.712 nan 8.280 nan 0.000 0.456 126 L N -0.239 121.379 121.223 0.659 0.000 2.465 126 L HA 0.713 5.053 4.340 -0.000 0.000 0.257 126 L C -1.077 176.057 176.870 0.440 0.000 0.988 126 L CA -1.570 53.642 54.840 0.620 0.000 0.827 126 L CB 1.574 43.870 42.059 0.394 0.000 1.397 126 L HN 0.519 nan 8.230 nan 0.000 0.410 127 M N 1.246 120.907 119.600 0.103 0.000 2.217 127 M HA 0.313 4.793 4.480 -0.000 0.000 0.354 127 M C 0.804 177.205 176.300 0.168 0.000 1.225 127 M CA 0.268 55.513 55.300 -0.093 0.000 1.137 127 M CB 1.258 33.657 32.600 -0.335 0.000 1.576 127 M HN 0.971 nan 8.290 nan 0.000 0.461 128 T N -2.439 112.211 114.554 0.160 0.000 2.990 128 T HA 0.125 4.475 4.350 -0.000 0.000 0.250 128 T C 0.391 175.177 174.700 0.143 0.000 1.041 128 T CA 0.018 62.218 62.100 0.167 0.000 1.010 128 T CB 0.143 69.078 68.868 0.112 0.000 1.003 128 T HN 0.600 nan 8.240 nan 0.000 0.499 129 N N 1.267 120.059 118.700 0.154 0.000 2.640 129 N HA 0.350 5.090 4.740 -0.000 0.000 0.262 129 N C -1.709 173.885 175.510 0.139 0.000 1.174 129 N CA -0.803 52.292 53.050 0.075 0.000 0.791 129 N CB 1.058 39.565 38.487 0.033 0.000 1.279 129 N HN 0.601 nan 8.380 nan 0.000 0.535 130 Y N -0.498 119.784 120.300 -0.030 0.000 2.615 130 Y HA 0.655 5.205 4.550 -0.000 0.000 0.341 130 Y C -0.974 174.920 175.900 -0.010 0.000 1.089 130 Y CA -1.106 56.981 58.100 -0.022 0.000 1.049 130 Y CB 1.032 39.479 38.460 -0.021 0.000 1.296 130 Y HN 0.066 nan 8.280 nan 0.000 0.470 131 E N 1.108 121.329 120.200 0.035 0.000 2.145 131 E HA 0.325 4.675 4.350 -0.000 0.000 0.270 131 E C -0.927 175.763 176.600 0.150 0.000 0.906 131 E CA -1.048 55.330 56.400 -0.037 0.000 0.761 131 E CB 1.935 31.634 29.700 -0.000 0.000 1.116 131 E HN 0.622 nan 8.360 nan 0.000 0.408 132 S N 1.955 117.717 115.700 0.102 0.000 2.563 132 S HA 0.261 4.731 4.470 -0.000 0.000 0.294 132 S C -0.558 174.173 174.600 0.219 0.000 1.279 132 S CA 0.006 58.375 58.200 0.282 0.000 1.069 132 S CB 0.062 63.378 63.200 0.193 0.000 0.828 132 S HN 0.578 nan 8.310 nan 0.000 0.497 133 A N 6.459 129.436 122.820 0.262 0.000 2.555 133 A HA 0.675 4.994 4.320 -0.000 0.000 0.297 133 A C -3.062 174.647 177.584 0.209 0.000 1.060 133 A CA -1.456 50.697 52.037 0.192 0.000 0.710 133 A CB 1.229 20.318 19.000 0.149 0.000 1.282 133 A HN 0.571 nan 8.150 nan 0.000 0.399 134 P HA 0.305 nan 4.420 nan 0.000 0.268 134 P C -2.703 174.594 177.300 -0.006 0.000 1.208 134 P CA -0.777 62.358 63.100 0.058 0.000 0.777 134 P CB -0.145 31.578 31.700 0.039 0.000 0.875 135 P HA 0.083 nan 4.420 nan 0.000 0.284 135 P C -0.178 177.119 177.300 -0.006 0.000 1.258 135 P CA -0.331 62.689 63.100 -0.132 0.000 0.824 135 P CB 0.556 31.982 31.700 -0.457 0.000 1.038 136 S N 2.106 117.872 115.700 0.110 0.000 2.573 136 S HA 0.115 4.585 4.470 -0.000 0.000 0.277 136 S C -1.556 173.152 174.600 0.180 0.000 1.346 136 S CA -0.572 57.747 58.200 0.198 0.000 1.034 136 S CB -0.652 62.729 63.200 0.302 0.000 0.879 136 S HN 0.297 nan 8.310 nan 0.000 0.528 137 P HA -0.159 nan 4.420 nan 0.000 0.216 137 P C 1.323 178.712 177.300 0.150 0.000 1.157 137 P CA 1.474 64.646 63.100 0.119 0.000 0.880 137 P CB -0.054 31.710 31.700 0.108 0.000 0.791 138 Q N -2.223 117.730 119.800 0.256 0.000 2.119 138 Q HA -0.174 4.166 4.340 -0.000 0.000 0.201 138 Q C 2.160 178.361 176.000 0.334 0.000 0.972 138 Q CA 1.207 57.193 55.803 0.306 0.000 0.847 138 Q CB -1.209 27.769 28.738 0.401 0.000 0.903 138 Q HN 0.281 nan 8.270 nan 0.000 0.433 139 Y N 1.427 121.811 120.300 0.141 0.000 2.181 139 Y HA -0.194 4.356 4.550 -0.000 0.000 0.288 139 Y C 2.099 177.874 175.900 -0.209 0.000 1.146 139 Y CA 1.527 59.469 58.100 -0.264 0.000 1.164 139 Y CB -0.067 38.181 38.460 -0.354 0.000 0.982 139 Y HN -0.005 nan 8.280 nan 0.000 0.515 140 K N 0.133 120.464 120.400 -0.114 0.000 2.057 140 K HA -0.263 4.056 4.320 -0.000 0.000 0.207 140 K C 2.226 178.751 176.600 -0.126 0.000 1.049 140 K CA 1.862 58.038 56.287 -0.185 0.000 0.931 140 K CB -0.172 32.257 32.500 -0.118 0.000 0.714 140 K HN 0.095 nan 8.250 nan 0.000 0.440 141 K N 0.833 121.210 120.400 -0.038 0.000 2.097 141 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 141 K C 1.853 178.444 176.600 -0.015 0.000 1.050 141 K CA 1.040 57.324 56.287 -0.005 0.000 0.938 141 K CB -0.066 32.463 32.500 0.048 0.000 0.718 141 K HN 0.128 nan 8.250 nan 0.000 0.442 142 I N 0.849 121.400 120.570 -0.032 0.000 2.286 142 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 142 I C 2.144 178.204 176.117 -0.095 0.000 1.104 142 I CA 1.171 62.455 61.300 -0.026 0.000 1.397 142 I CB -0.679 37.332 38.000 0.019 0.000 1.072 142 I HN 0.184 nan 8.210 nan 0.000 0.417 143 I N 0.307 120.750 120.570 -0.212 0.000 2.179 143 I HA -0.339 3.831 4.170 -0.000 0.000 0.242 143 I C 2.799 178.878 176.117 -0.063 0.000 1.088 143 I CA 1.193 62.391 61.300 -0.170 0.000 1.357 143 I CB -0.480 37.362 38.000 -0.264 0.000 1.051 143 I HN 0.238 nan 8.210 nan 0.000 0.409 144 C N 0.586 119.848 119.300 -0.063 0.000 2.413 144 C HA -0.208 4.252 4.460 -0.000 0.000 0.276 144 C C 2.947 177.933 174.990 -0.007 0.000 1.248 144 C CA 1.040 60.041 59.018 -0.028 0.000 1.742 144 C CB -0.892 26.828 27.740 -0.033 0.000 2.017 144 C HN 0.486 nan 8.230 nan 0.000 0.481 145 M N 0.795 120.393 119.600 -0.002 0.000 2.175 145 M HA -0.025 4.455 4.480 -0.000 0.000 0.264 145 M C 2.401 178.716 176.300 0.024 0.000 1.063 145 M CA 1.938 57.246 55.300 0.013 0.000 1.119 145 M CB -0.723 31.892 32.600 0.025 0.000 1.377 145 M HN 0.580 nan 8.290 nan 0.000 0.415 146 G N -0.020 108.798 108.800 0.030 0.000 2.402 146 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.216 146 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.216 146 G C 1.643 176.578 174.900 0.058 0.000 1.162 146 G CA 0.904 46.039 45.100 0.058 0.000 0.777 146 G HN 0.526 nan 8.290 nan 0.000 0.539 147 A N 0.548 123.399 122.820 0.052 0.000 1.933 147 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 147 A C 2.199 179.800 177.584 0.030 0.000 1.175 147 A CA 2.097 54.173 52.037 0.066 0.000 0.628 147 A CB -0.356 18.704 19.000 0.099 0.000 0.814 147 A HN 0.403 nan 8.150 nan 0.000 0.444 148 K N -0.367 120.041 120.400 0.013 0.000 2.007 148 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 148 K C 2.076 178.667 176.600 -0.016 0.000 1.047 148 K CA 1.332 57.615 56.287 -0.007 0.000 0.937 148 K CB -0.263 32.233 32.500 -0.007 0.000 0.718 148 K HN 0.546 nan 8.250 nan 0.000 0.438 149 E N 0.640 120.837 120.200 -0.006 0.000 2.086 149 E HA -0.252 4.098 4.350 -0.000 0.000 0.205 149 E C 0.658 177.224 176.600 -0.057 0.000 1.027 149 E CA 2.061 58.450 56.400 -0.019 0.000 0.830 149 E CB -0.097 29.611 29.700 0.013 0.000 0.751 149 E HN 0.426 nan 8.360 nan 0.000 0.456 150 N N -0.973 117.709 118.700 -0.029 0.000 2.276 150 N HA 0.158 4.898 4.740 -0.000 0.000 0.212 150 N C 0.075 175.568 175.510 -0.027 0.000 1.127 150 N CA 0.391 53.409 53.050 -0.052 0.000 0.834 150 N CB 1.153 39.684 38.487 0.075 0.000 1.014 150 N HN 0.255 nan 8.380 nan 0.000 0.491 151 G N 1.161 109.933 108.800 -0.046 0.000 2.366 151 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.299 151 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.299 151 G C 0.016 174.879 174.900 -0.062 0.000 1.020 151 G CA -0.063 45.004 45.100 -0.056 0.000 1.026 151 G HN 0.135 nan 8.290 nan 0.000 0.512 152 L N 0.152 121.347 121.223 -0.047 0.000 2.483 152 L HA 0.333 4.673 4.340 -0.000 0.000 0.277 152 L C -1.236 175.482 176.870 -0.253 0.000 1.248 152 L CA -1.165 53.599 54.840 -0.128 0.000 0.825 152 L CB -0.146 41.911 42.059 -0.004 0.000 1.096 152 L HN 0.056 nan 8.230 nan 0.000 0.512 153 P HA 0.025 nan 4.420 nan 0.000 0.269 153 P C 0.898 178.073 177.300 -0.209 0.000 1.215 153 P CA -0.256 62.581 63.100 -0.437 0.000 0.780 153 P CB 0.461 31.732 31.700 -0.716 0.000 0.898 154 L N 1.450 122.587 121.223 -0.142 0.000 2.083 154 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 154 L C 1.847 178.681 176.870 -0.059 0.000 1.083 154 L CA 2.027 56.819 54.840 -0.080 0.000 0.752 154 L CB -0.775 41.245 42.059 -0.065 0.000 0.899 154 L HN 0.436 nan 8.230 nan 0.000 0.433 155 E N -0.667 119.496 120.200 -0.063 0.000 2.058 155 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 155 E C 1.934 178.538 176.600 0.007 0.000 0.997 155 E CA 1.381 57.767 56.400 -0.023 0.000 0.801 155 E CB -0.489 29.206 29.700 -0.009 0.000 0.746 155 E HN 0.368 nan 8.360 nan 0.000 0.450 156 Y N 1.745 121.964 120.300 -0.134 0.000 2.145 156 Y HA -0.268 4.282 4.550 -0.000 0.000 0.286 156 Y C 2.121 178.000 175.900 -0.035 0.000 1.145 156 Y CA 1.945 60.001 58.100 -0.073 0.000 1.148 156 Y CB -0.177 38.182 38.460 -0.168 0.000 0.981 156 Y HN 0.069 nan 8.280 nan 0.000 0.507 157 Q N -0.564 119.232 119.800 -0.006 0.000 2.112 157 Q HA -0.300 4.040 4.340 -0.000 0.000 0.206 157 Q C 2.093 178.038 176.000 -0.092 0.000 0.987 157 Q CA 1.932 57.705 55.803 -0.051 0.000 0.858 157 Q CB -0.322 28.402 28.738 -0.022 0.000 0.905 157 Q HN 0.424 nan 8.270 nan 0.000 0.420 158 E N 1.432 121.587 120.200 -0.076 0.000 2.106 158 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 158 E C 1.552 178.101 176.600 -0.085 0.000 0.984 158 E CA 1.354 57.716 56.400 -0.064 0.000 0.806 158 E CB 0.028 29.704 29.700 -0.040 0.000 0.750 158 E HN 0.213 nan 8.360 nan 0.000 0.458 159 K N -0.035 120.286 120.400 -0.132 0.000 2.103 159 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 159 K C 2.234 178.735 176.600 -0.164 0.000 1.048 159 K CA 1.483 57.678 56.287 -0.153 0.000 0.930 159 K CB -0.229 32.132 32.500 -0.232 0.000 0.716 159 K HN 0.230 nan 8.250 nan 0.000 0.444 160 L N 0.876 121.962 121.223 -0.229 0.000 2.056 160 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 160 L C 2.222 179.043 176.870 -0.083 0.000 1.078 160 L CA 1.224 55.975 54.840 -0.148 0.000 0.749 160 L CB -0.323 41.646 42.059 -0.149 0.000 0.901 160 L HN 0.096 nan 8.230 nan 0.000 0.433 161 K N 0.209 120.564 120.400 -0.076 0.000 2.209 161 K HA -0.099 4.221 4.320 -0.000 0.000 0.204 161 K C 1.908 178.484 176.600 -0.040 0.000 1.048 161 K CA 1.193 57.450 56.287 -0.051 0.000 0.940 161 K CB -0.110 32.365 32.500 -0.042 0.000 0.729 161 K HN 0.285 nan 8.250 nan 0.000 0.451 162 A N 0.817 123.613 122.820 -0.039 0.000 2.238 162 A HA 0.127 4.447 4.320 -0.000 0.000 0.210 162 A C 0.731 178.308 177.584 -0.012 0.000 1.179 162 A CA -0.173 51.851 52.037 -0.022 0.000 0.827 162 A CB -0.116 18.874 19.000 -0.017 0.000 0.856 162 A HN 0.104 nan 8.150 nan 0.000 0.488 163 I N 1.597 122.157 120.570 -0.018 0.000 2.587 163 I HA 0.005 4.175 4.170 -0.000 0.000 0.284 163 I C 0.466 176.561 176.117 -0.036 0.000 1.134 163 I CA -0.094 61.200 61.300 -0.010 0.000 1.410 163 I CB 0.481 38.473 38.000 -0.014 0.000 1.392 163 I HN 0.221 nan 8.210 nan 0.000 0.545 164 E N 10.270 130.463 120.200 -0.012 0.000 2.324 164 E HA 0.205 4.555 4.350 -0.000 0.000 0.271 164 E C -2.254 174.324 176.600 -0.036 0.000 1.028 164 E CA -1.339 55.054 56.400 -0.010 0.000 0.890 164 E CB 0.598 30.306 29.700 0.014 0.000 1.004 164 E HN 0.224 nan 8.360 nan 0.000 0.431 165 P HA 0.191 nan 4.420 nan 0.000 0.281 165 P C -0.884 176.426 177.300 0.017 0.000 1.281 165 P CA -0.695 62.388 63.100 -0.028 0.000 0.811 165 P CB 0.609 32.306 31.700 -0.005 0.000 1.154 166 N N -0.332 118.394 118.700 0.043 0.000 2.327 166 N HA 0.023 4.763 4.740 -0.000 0.000 0.257 166 N C 0.125 175.690 175.510 0.093 0.000 1.281 166 N CA -0.277 52.816 53.050 0.073 0.000 0.942 166 N CB -0.484 38.057 38.487 0.090 0.000 1.199 166 N HN 0.354 nan 8.380 nan 0.000 0.532 167 D N -1.812 118.647 120.400 0.098 0.000 2.889 167 D HA -0.019 4.621 4.640 -0.000 0.000 0.243 167 D C -0.654 175.724 176.300 0.129 0.000 1.270 167 D CA -0.461 53.592 54.000 0.087 0.000 0.838 167 D CB -1.039 39.795 40.800 0.056 0.000 1.040 167 D HN 0.470 nan 8.370 nan 0.000 0.480 168 Y N 1.990 122.308 120.300 0.030 0.000 2.465 168 Y HA 0.237 4.787 4.550 -0.000 0.000 0.331 168 Y C 1.324 177.234 175.900 0.017 0.000 1.102 168 Y CA 0.109 58.224 58.100 0.024 0.000 1.358 168 Y CB 1.163 39.658 38.460 0.058 0.000 1.213 168 Y HN 0.065 nan 8.280 nan 0.000 0.525 169 T N 1.318 115.555 114.554 -0.527 0.000 3.043 169 T HA 0.385 4.735 4.350 -0.000 0.000 0.272 169 T C 0.844 175.189 174.700 -0.591 0.000 0.990 169 T CA 0.161 62.006 62.100 -0.425 0.000 0.897 169 T CB -0.350 68.401 68.868 -0.195 0.000 1.111 169 T HN 0.697 nan 8.240 nan 0.000 0.529 170 G N 1.369 109.476 108.800 -1.155 0.000 2.504 170 G HA2 0.572 4.532 3.960 -0.000 0.000 0.257 170 G HA3 0.572 4.532 3.960 -0.000 0.000 0.257 170 G C -0.753 173.860 174.900 -0.480 0.000 1.451 170 G CA -0.860 43.792 45.100 -0.746 0.000 1.059 170 G HN 0.457 nan 8.290 nan 0.000 0.550 171 K N -1.110 119.231 120.400 -0.099 0.000 2.328 171 K HA 0.534 4.854 4.320 -0.000 0.000 0.246 171 K C 0.111 176.866 176.600 0.260 0.000 0.955 171 K CA -0.826 55.507 56.287 0.076 0.000 0.817 171 K CB 2.424 34.940 32.500 0.028 0.000 1.208 171 K HN 0.410 nan 8.250 nan 0.000 0.432 172 V N -1.517 118.531 119.914 0.224 0.000 3.553 172 V HA 0.436 4.556 4.120 -0.000 0.000 0.287 172 V C 0.340 176.448 176.094 0.023 0.000 1.111 172 V CA -0.832 61.552 62.300 0.139 0.000 0.950 172 V CB 1.168 33.032 31.823 0.069 0.000 1.243 172 V HN 0.889 nan 8.190 nan 0.000 0.443 173 S N -0.796 114.851 115.700 -0.089 0.000 2.568 173 S HA 0.051 4.521 4.470 -0.000 0.000 0.282 173 S C 1.050 175.630 174.600 -0.033 0.000 1.338 173 S CA 0.681 58.836 58.200 -0.075 0.000 1.045 173 S CB 0.394 63.514 63.200 -0.133 0.000 0.873 173 S HN 1.056 nan 8.310 nan 0.000 0.516 174 E N 1.790 121.980 120.200 -0.017 0.000 2.160 174 E HA -0.278 4.072 4.350 -0.000 0.000 0.195 174 E C 1.467 178.068 176.600 0.002 0.000 0.991 174 E CA 1.806 58.205 56.400 -0.002 0.000 0.810 174 E CB -0.253 29.446 29.700 -0.002 0.000 0.742 174 E HN 0.934 nan 8.360 nan 0.000 0.466 175 E N 0.624 120.818 120.200 -0.009 0.000 2.072 175 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 175 E C 2.280 178.893 176.600 0.022 0.000 0.985 175 E CA 1.356 57.758 56.400 0.004 0.000 0.801 175 E CB -0.268 29.430 29.700 -0.004 0.000 0.750 175 E HN 0.366 nan 8.360 nan 0.000 0.452 176 I N 1.574 122.150 120.570 0.011 0.000 2.142 176 I HA -0.220 3.950 4.170 -0.000 0.000 0.240 176 I C 2.401 178.567 176.117 0.082 0.000 1.078 176 I CA 1.066 62.404 61.300 0.064 0.000 1.343 176 I CB -0.279 37.740 38.000 0.031 0.000 1.046 176 I HN -0.009 nan 8.210 nan 0.000 0.405 177 E N 0.797 121.032 120.200 0.057 0.000 2.209 177 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 177 E C 1.611 178.241 176.600 0.051 0.000 0.993 177 E CA 1.266 57.703 56.400 0.062 0.000 0.819 177 E CB -0.290 29.437 29.700 0.045 0.000 0.745 177 E HN 0.504 nan 8.360 nan 0.000 0.477 178 D N -0.030 120.395 120.400 0.042 0.000 2.183 178 D HA 0.018 4.658 4.640 -0.000 0.000 0.205 178 D C 2.120 178.446 176.300 0.044 0.000 0.962 178 D CA 0.183 54.204 54.000 0.036 0.000 0.849 178 D CB -0.124 40.692 40.800 0.026 0.000 0.978 178 D HN 0.174 nan 8.370 nan 0.000 0.488 179 I N 0.906 121.509 120.570 0.056 0.000 2.151 179 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 179 I C 2.318 178.473 176.117 0.064 0.000 1.080 179 I CA 0.959 62.298 61.300 0.064 0.000 1.339 179 I CB -0.209 37.841 38.000 0.084 0.000 1.039 179 I HN -0.027 nan 8.210 nan 0.000 0.409 180 I N 0.507 121.122 120.570 0.074 0.000 2.163 180 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 180 I C 2.533 178.678 176.117 0.048 0.000 1.085 180 I CA 1.559 62.900 61.300 0.068 0.000 1.347 180 I CB -0.414 37.637 38.000 0.085 0.000 1.044 180 I HN 0.165 nan 8.210 nan 0.000 0.408 181 K N 0.827 121.252 120.400 0.042 0.000 2.103 181 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 181 K C 2.100 178.715 176.600 0.026 0.000 1.048 181 K CA 1.451 57.756 56.287 0.030 0.000 0.930 181 K CB -0.121 32.395 32.500 0.026 0.000 0.716 181 K HN 0.332 nan 8.250 nan 0.000 0.444 182 K N 0.461 120.879 120.400 0.030 0.000 2.026 182 K HA -0.062 4.258 4.320 -0.000 0.000 0.208 182 K C 1.490 178.105 176.600 0.024 0.000 1.048 182 K CA 0.983 57.285 56.287 0.026 0.000 0.929 182 K CB -0.383 32.135 32.500 0.029 0.000 0.713 182 K HN 0.161 nan 8.250 nan 0.000 0.439 183 G N 0.000 108.817 108.800 0.029 0.000 5.446 183 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 183 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 183 G CA 0.000 45.115 45.100 0.025 0.000 0.502 183 G HN 0.000 nan 8.290 nan 0.000 0.925