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 1k4k_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKSLQALFGG TFDPVHYGHL KPVETLANLI GLTRVTIIPN NVPPHRPQPE DATA SEQUENCE ANSVQRKHML ELAIADKPLF TLDERELKRN APSYTAQTLK EWRQEQGPDV DATA SEQUENCE PLAFIIGQDS LXXXXXXXXX ETILDNAHLI VCRRPGYPLE MAQPQYQQWL DATA SEQUENCE EDHLTHNPED LHLQPAGKIY LAETPWFNIS ATIIRERLQN GESCEDLLPE DATA SEQUENCE PVLTYINQQG LYR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.328 55.300 0.047 0.000 0.988 1 M CB 0.000 32.635 32.600 0.059 0.000 1.302 2 K N 1.232 121.664 120.400 0.053 0.000 2.127 2 K HA 0.552 4.871 4.320 -0.002 0.000 0.240 2 K C -0.464 176.178 176.600 0.070 0.000 1.024 2 K CA -0.401 55.919 56.287 0.056 0.000 0.918 2 K CB 0.846 33.377 32.500 0.051 0.000 1.108 2 K HN 0.802 nan 8.250 nan 0.000 0.485 3 S N 0.938 116.680 115.700 0.069 0.000 2.558 3 S HA -0.038 4.430 4.470 -0.002 0.000 0.288 3 S C 0.245 174.884 174.600 0.065 0.000 1.318 3 S CA -0.482 57.767 58.200 0.081 0.000 1.056 3 S CB 0.115 63.355 63.200 0.068 0.000 0.853 3 S HN 0.366 nan 8.310 nan 0.000 0.505 4 L N 3.558 124.806 121.223 0.042 0.000 2.455 4 L HA 0.175 4.514 4.340 -0.002 0.000 0.272 4 L C -0.006 176.856 176.870 -0.013 0.000 1.174 4 L CA 0.815 55.627 54.840 -0.047 0.000 0.869 4 L CB 0.305 42.180 42.059 -0.306 0.000 1.130 4 L HN 0.522 nan 8.230 nan 0.000 0.474 5 Q N 4.484 124.291 119.800 0.011 0.000 2.322 5 Q HA 0.635 4.973 4.340 -0.002 0.000 0.265 5 Q C -0.903 175.072 176.000 -0.042 0.000 0.985 5 Q CA -0.525 55.291 55.803 0.022 0.000 0.849 5 Q CB 1.889 30.697 28.738 0.117 0.000 1.274 5 Q HN 0.846 nan 8.270 nan 0.000 0.449 6 A N 3.934 126.711 122.820 -0.072 0.000 2.324 6 A HA 0.782 5.101 4.320 -0.002 0.000 0.330 6 A C -0.712 176.782 177.584 -0.149 0.000 1.165 6 A CA -0.549 51.432 52.037 -0.093 0.000 0.813 6 A CB 0.783 19.734 19.000 -0.082 0.000 1.197 6 A HN 0.689 nan 8.150 nan 0.000 0.484 7 L N 1.727 122.847 121.223 -0.173 0.000 2.346 7 L HA 0.573 4.912 4.340 -0.002 0.000 0.276 7 L C -1.209 175.532 176.870 -0.215 0.000 1.006 7 L CA -0.496 54.210 54.840 -0.223 0.000 0.817 7 L CB 1.977 43.871 42.059 -0.275 0.000 1.272 7 L HN 0.722 nan 8.230 nan 0.000 0.421 8 F N 2.207 121.967 119.950 -0.317 0.000 2.646 8 F HA 0.645 5.172 4.527 0.001 0.000 0.364 8 F C 0.254 175.961 175.800 -0.155 0.000 1.137 8 F CA -1.264 56.544 58.000 -0.320 0.000 1.085 8 F CB 1.009 39.968 39.000 -0.069 0.000 1.331 8 F HN 0.370 nan 8.300 nan 0.000 0.472 9 G N 1.819 110.480 108.800 -0.231 0.000 2.476 9 G HA2 0.610 4.569 3.960 -0.002 0.000 0.286 9 G HA3 0.610 4.569 3.960 -0.002 0.000 0.286 9 G C -0.274 174.524 174.900 -0.170 0.000 1.177 9 G CA -0.032 45.088 45.100 0.033 0.000 0.870 9 G HN 1.190 nan 8.290 nan 0.000 0.528 10 G N -1.040 107.636 108.800 -0.208 0.000 2.349 10 G HA2 0.415 4.374 3.960 -0.002 0.000 0.294 10 G HA3 0.415 4.374 3.960 -0.002 0.000 0.294 10 G C 0.226 174.738 174.900 -0.647 0.000 1.380 10 G CA 0.422 45.081 45.100 -0.736 0.000 0.811 10 G HN 0.549 nan 8.290 nan 0.000 0.519 11 T N -0.207 113.897 114.554 -0.751 0.000 2.983 11 T HA 0.216 4.565 4.350 -0.002 0.000 0.250 11 T C 0.707 175.241 174.700 -0.276 0.000 1.037 11 T CA 1.055 62.934 62.100 -0.369 0.000 1.142 11 T CB -0.344 68.379 68.868 -0.243 0.000 0.876 11 T HN 0.945 nan 8.240 nan 0.000 0.455 12 F N 1.897 121.691 119.950 -0.260 0.000 2.807 12 F HA -0.145 4.379 4.527 -0.005 0.000 0.297 12 F C -0.002 175.752 175.800 -0.078 0.000 1.024 12 F CA -0.194 57.636 58.000 -0.283 0.000 1.008 12 F CB -1.672 37.087 39.000 -0.402 0.000 1.142 12 F HN 0.150 nan 8.300 nan 0.000 0.829 13 D N 1.808 122.254 120.400 0.078 0.000 2.795 13 D HA 0.304 4.943 4.640 -0.002 0.000 0.335 13 D C -2.415 173.911 176.300 0.044 0.000 1.262 13 D CA -1.730 52.357 54.000 0.144 0.000 0.885 13 D CB 0.929 41.780 40.800 0.086 0.000 1.047 13 D HN 0.119 nan 8.370 nan 0.000 0.500 14 P HA 0.241 nan 4.420 nan 0.000 0.288 14 P C -0.190 177.238 177.300 0.214 0.000 1.297 14 P CA -0.768 62.461 63.100 0.215 0.000 0.864 14 P CB 1.725 33.586 31.700 0.269 0.000 1.237 15 V N 2.486 122.484 119.914 0.141 0.000 2.843 15 V HA 0.233 4.352 4.120 -0.002 0.000 0.305 15 V C 0.084 176.237 176.094 0.100 0.000 1.065 15 V CA 0.543 62.903 62.300 0.100 0.000 1.116 15 V CB -0.523 31.210 31.823 -0.150 0.000 0.968 15 V HN 0.854 nan 8.190 nan 0.000 0.487 16 H N 3.372 122.649 119.070 0.346 0.000 2.933 16 H HA 0.260 4.814 4.556 -0.002 0.000 0.310 16 H C -0.080 175.193 175.328 -0.092 0.000 1.351 16 H CA -0.615 55.379 56.048 -0.090 0.000 1.137 16 H CB 0.712 30.368 29.762 -0.176 0.000 1.853 16 H HN 0.495 nan 8.280 nan 0.000 0.539 17 Y N 0.430 120.774 120.300 0.073 0.000 2.403 17 Y HA -0.101 4.449 4.550 -0.001 0.000 0.291 17 Y C 2.583 178.385 175.900 -0.164 0.000 1.143 17 Y CA 0.621 58.646 58.100 -0.126 0.000 1.257 17 Y CB -0.007 38.285 38.460 -0.281 0.000 0.984 17 Y HN 0.851 nan 8.280 nan 0.000 0.550 18 G N -0.751 108.198 108.800 0.250 0.000 2.471 18 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.219 18 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.219 18 G C 1.208 176.154 174.900 0.077 0.000 1.125 18 G CA 0.802 45.960 45.100 0.097 0.000 0.775 18 G HN 0.417 nan 8.290 nan 0.000 0.548 19 H N 0.105 119.240 119.070 0.108 0.000 2.344 19 H HA 0.167 4.722 4.556 -0.002 0.000 0.307 19 H C 2.696 178.144 175.328 0.201 0.000 1.057 19 H CA 0.679 56.843 56.048 0.193 0.000 1.373 19 H CB -0.282 29.575 29.762 0.157 0.000 1.421 19 H HN 0.255 nan 8.280 nan 0.000 0.532 20 L N 0.672 122.035 121.223 0.234 0.000 2.044 20 L HA -0.099 4.239 4.340 -0.002 0.000 0.205 20 L C 2.510 179.499 176.870 0.199 0.000 1.075 20 L CA 1.067 55.997 54.840 0.151 0.000 0.747 20 L CB -0.388 41.691 42.059 0.034 0.000 0.903 20 L HN 0.117 nan 8.230 nan 0.000 0.435 21 K N 0.084 120.521 120.400 0.062 0.000 2.026 21 K HA -0.143 4.176 4.320 -0.002 0.000 0.208 21 K C -0.241 176.461 176.600 0.170 0.000 1.048 21 K CA 1.463 57.762 56.287 0.020 0.000 0.929 21 K CB -1.123 31.177 32.500 -0.334 0.000 0.713 21 K HN 0.280 nan 8.250 nan 0.000 0.439 22 P HA -0.114 nan 4.420 nan 0.000 0.218 22 P C 1.359 178.726 177.300 0.111 0.000 1.149 22 P CA 0.943 64.171 63.100 0.214 0.000 0.817 22 P CB 0.099 31.926 31.700 0.211 0.000 0.785 23 V N 0.079 120.042 119.914 0.082 0.000 2.453 23 V HA -0.183 3.935 4.120 -0.002 0.000 0.247 23 V C 2.284 178.407 176.094 0.049 0.000 1.048 23 V CA 1.611 63.922 62.300 0.018 0.000 1.049 23 V CB -1.131 30.686 31.823 -0.009 0.000 0.672 23 V HN 0.151 nan 8.190 nan 0.000 0.457 24 E N 0.188 120.471 120.200 0.138 0.000 2.085 24 E HA -0.208 4.141 4.350 -0.002 0.000 0.194 24 E C 2.283 178.897 176.600 0.024 0.000 0.994 24 E CA 1.918 58.349 56.400 0.052 0.000 0.801 24 E CB -0.270 29.503 29.700 0.122 0.000 0.743 24 E HN 0.567 nan 8.360 nan 0.000 0.453 25 T N 1.562 116.155 114.554 0.066 0.000 2.821 25 T HA -0.117 4.232 4.350 -0.002 0.000 0.267 25 T C 1.851 176.579 174.700 0.046 0.000 1.046 25 T CA 0.676 62.813 62.100 0.061 0.000 1.139 25 T CB -0.170 68.755 68.868 0.095 0.000 0.871 25 T HN 0.054 nan 8.240 nan 0.000 0.454 26 L N 1.488 122.737 121.223 0.044 0.000 2.131 26 L HA 0.081 4.420 4.340 -0.002 0.000 0.210 26 L C 2.519 179.400 176.870 0.017 0.000 1.092 26 L CA 1.680 56.546 54.840 0.044 0.000 0.759 26 L CB -0.850 41.225 42.059 0.027 0.000 0.903 26 L HN 0.200 nan 8.230 nan 0.000 0.435 27 A N -0.446 122.359 122.820 -0.024 0.000 1.877 27 A HA -0.218 4.101 4.320 -0.002 0.000 0.216 27 A C 2.186 179.757 177.584 -0.021 0.000 1.186 27 A CA 1.839 53.845 52.037 -0.051 0.000 0.620 27 A CB -0.818 18.107 19.000 -0.124 0.000 0.822 27 A HN 0.604 nan 8.150 nan 0.000 0.443 28 N N -0.631 118.061 118.700 -0.013 0.000 2.381 28 N HA -0.066 4.672 4.740 -0.002 0.000 0.182 28 N C 1.281 176.796 175.510 0.008 0.000 1.025 28 N CA 0.986 54.034 53.050 -0.004 0.000 0.888 28 N CB -0.094 38.393 38.487 -0.000 0.000 0.965 28 N HN 0.297 nan 8.380 nan 0.000 0.438 29 L N 0.353 121.591 121.223 0.025 0.000 2.221 29 L HA 0.184 4.523 4.340 -0.002 0.000 0.202 29 L C 2.046 178.936 176.870 0.033 0.000 1.074 29 L CA 0.706 55.569 54.840 0.038 0.000 0.795 29 L CB -0.417 41.684 42.059 0.070 0.000 0.960 29 L HN 0.054 nan 8.230 nan 0.000 0.458 30 I N -0.693 119.902 120.570 0.043 0.000 3.059 30 I HA 0.044 4.213 4.170 -0.002 0.000 0.270 30 I C 1.022 177.187 176.117 0.081 0.000 1.238 30 I CA 0.780 62.104 61.300 0.039 0.000 1.478 30 I CB -0.081 37.941 38.000 0.037 0.000 1.097 30 I HN 0.507 nan 8.210 nan 0.000 0.455 31 G N 1.685 110.511 108.800 0.043 0.000 2.165 31 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.226 31 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.226 31 G C -0.198 174.757 174.900 0.093 0.000 1.035 31 G CA -0.483 44.641 45.100 0.041 0.000 0.744 31 G HN 0.113 nan 8.290 nan 0.000 0.501 32 L N 0.308 121.554 121.223 0.038 0.000 2.367 32 L HA 0.596 4.935 4.340 -0.002 0.000 0.275 32 L C 1.671 178.522 176.870 -0.031 0.000 1.129 32 L CA 1.314 56.153 54.840 -0.001 0.000 0.839 32 L CB 1.418 43.443 42.059 -0.057 0.000 1.133 32 L HN 0.202 nan 8.230 nan 0.000 0.453 33 T N 3.415 117.956 114.554 -0.022 0.000 3.015 33 T HA 0.226 4.575 4.350 -0.002 0.000 0.250 33 T C 0.511 175.173 174.700 -0.063 0.000 1.057 33 T CA 0.207 62.288 62.100 -0.032 0.000 1.066 33 T CB 0.019 68.888 68.868 0.002 0.000 0.959 33 T HN 0.525 nan 8.240 nan 0.000 0.488 34 R N 0.187 120.644 120.500 -0.072 0.000 2.594 34 R HA 0.545 4.884 4.340 -0.002 0.000 0.265 34 R C -2.452 173.791 176.300 -0.096 0.000 1.070 34 R CA -0.448 55.603 56.100 -0.083 0.000 0.909 34 R CB 1.717 32.009 30.300 -0.014 0.000 1.243 34 R HN 0.021 nan 8.270 nan 0.000 0.455 35 V N 2.786 122.630 119.914 -0.117 0.000 2.482 35 V HA 0.370 4.489 4.120 -0.002 0.000 0.295 35 V C -0.434 175.713 176.094 0.089 0.000 1.026 35 V CA -0.650 61.626 62.300 -0.039 0.000 0.856 35 V CB 2.048 33.831 31.823 -0.066 0.000 1.001 35 V HN 0.798 nan 8.190 nan 0.000 0.424 36 T N 6.508 121.087 114.554 0.042 0.000 2.743 36 T HA 0.571 4.919 4.350 -0.002 0.000 0.293 36 T C 0.019 174.758 174.700 0.065 0.000 0.945 36 T CA -0.017 62.120 62.100 0.063 0.000 1.030 36 T CB 0.506 69.385 68.868 0.019 0.000 0.912 36 T HN 0.375 nan 8.240 nan 0.000 0.483 37 I N 4.233 124.839 120.570 0.060 0.000 2.365 37 I HA 0.373 4.542 4.170 -0.002 0.000 0.291 37 I C -0.077 175.990 176.117 -0.083 0.000 1.004 37 I CA -0.526 60.733 61.300 -0.068 0.000 1.311 37 I CB 1.004 38.813 38.000 -0.318 0.000 1.401 37 I HN 0.489 nan 8.210 nan 0.000 0.491 38 I N 8.554 129.100 120.570 -0.041 0.000 2.464 38 I HA 0.267 4.436 4.170 -0.002 0.000 0.277 38 I C -2.255 173.912 176.117 0.084 0.000 1.040 38 I CA -1.939 59.387 61.300 0.043 0.000 1.153 38 I CB 1.248 39.317 38.000 0.116 0.000 1.274 38 I HN 0.275 nan 8.210 nan 0.000 0.469 39 P HA 0.098 nan 4.420 nan 0.000 0.271 39 P C -0.914 176.432 177.300 0.078 0.000 1.220 39 P CA -0.112 63.073 63.100 0.141 0.000 0.768 39 P CB 0.874 32.607 31.700 0.056 0.000 0.848 40 N N 2.242 120.967 118.700 0.043 0.000 2.458 40 N HA 0.160 4.898 4.740 -0.002 0.000 0.271 40 N C -0.070 175.427 175.510 -0.023 0.000 1.210 40 N CA -0.429 52.621 53.050 0.000 0.000 0.978 40 N CB 0.440 38.901 38.487 -0.042 0.000 1.206 40 N HN 0.431 nan 8.380 nan 0.000 0.536 41 N N 0.089 118.765 118.700 -0.039 0.000 2.558 41 N HA 0.163 4.902 4.740 -0.002 0.000 0.233 41 N C -0.869 174.576 175.510 -0.108 0.000 1.038 41 N CA -0.444 52.577 53.050 -0.048 0.000 0.934 41 N CB 0.485 38.956 38.487 -0.028 0.000 1.175 41 N HN 0.163 nan 8.380 nan 0.000 0.512 42 V N 5.032 124.878 119.914 -0.112 0.000 2.506 42 V HA 0.010 4.128 4.120 -0.002 0.000 0.296 42 V C -1.722 174.248 176.094 -0.205 0.000 1.004 42 V CA -0.782 61.418 62.300 -0.168 0.000 1.150 42 V CB -0.201 31.543 31.823 -0.132 0.000 0.911 42 V HN 0.638 nan 8.190 nan 0.000 0.476 43 P HA 0.182 nan 4.420 nan 0.000 0.271 43 P C -2.055 175.130 177.300 -0.192 0.000 1.233 43 P CA -1.535 61.361 63.100 -0.340 0.000 0.789 43 P CB -0.047 31.302 31.700 -0.585 0.000 0.951 44 P HA -0.173 nan 4.420 nan 0.000 0.221 44 P C 1.034 178.374 177.300 0.066 0.000 1.145 44 P CA 1.462 64.593 63.100 0.052 0.000 0.795 44 P CB -0.549 31.227 31.700 0.126 0.000 0.775 45 H N -2.335 116.743 119.070 0.013 0.000 2.547 45 H HA 0.237 4.793 4.556 -0.001 0.000 0.266 45 H C 0.311 175.634 175.328 -0.009 0.000 0.988 45 H CA 0.182 56.236 56.048 0.011 0.000 1.147 45 H CB -0.023 29.756 29.762 0.029 0.000 1.365 45 H HN -0.012 nan 8.280 nan 0.000 0.589 46 R N 1.399 121.752 120.500 -0.245 0.000 2.740 46 R HA 0.395 4.734 4.340 -0.002 0.000 0.282 46 R C -2.810 173.424 176.300 -0.110 0.000 0.969 46 R CA -2.180 53.802 56.100 -0.196 0.000 0.918 46 R CB 1.359 31.479 30.300 -0.301 0.000 1.175 46 R HN 0.169 nan 8.270 nan 0.000 0.464 47 P HA 0.067 nan 4.420 nan 0.000 0.271 47 P C -0.484 176.784 177.300 -0.052 0.000 1.218 47 P CA -0.342 62.731 63.100 -0.044 0.000 0.780 47 P CB 0.564 32.246 31.700 -0.030 0.000 0.901 48 Q N 2.812 122.591 119.800 -0.035 0.000 2.352 48 Q HA 0.230 4.569 4.340 -0.002 0.000 0.260 48 Q C -1.741 174.252 176.000 -0.012 0.000 0.976 48 Q CA -1.340 54.445 55.803 -0.030 0.000 0.881 48 Q CB -0.395 28.332 28.738 -0.019 0.000 1.235 48 Q HN 0.443 nan 8.270 nan 0.000 0.419 49 P HA 0.041 nan 4.420 nan 0.000 0.272 49 P C 0.134 177.469 177.300 0.059 0.000 1.230 49 P CA -0.067 63.050 63.100 0.028 0.000 0.788 49 P CB 1.138 32.854 31.700 0.026 0.000 0.949 50 E N 1.279 121.553 120.200 0.123 0.000 2.060 50 E HA 0.028 4.376 4.350 -0.002 0.000 0.189 50 E C 0.589 177.231 176.600 0.071 0.000 0.974 50 E CA 0.070 56.544 56.400 0.124 0.000 0.808 50 E CB -0.142 29.701 29.700 0.239 0.000 0.768 50 E HN 0.622 nan 8.360 nan 0.000 0.453 51 A N 1.796 124.683 122.820 0.112 0.000 2.440 51 A HA 0.167 4.486 4.320 -0.002 0.000 0.251 51 A C -0.074 177.536 177.584 0.043 0.000 1.089 51 A CA -0.313 51.743 52.037 0.032 0.000 0.779 51 A CB 0.040 19.095 19.000 0.092 0.000 1.022 51 A HN 0.506 nan 8.150 nan 0.000 0.492 52 N N 1.299 120.012 118.700 0.022 0.000 2.366 52 N HA 0.151 4.890 4.740 -0.002 0.000 0.277 52 N C 1.054 176.586 175.510 0.037 0.000 1.275 52 N CA 0.227 53.291 53.050 0.024 0.000 0.964 52 N CB 0.146 38.639 38.487 0.011 0.000 1.167 52 N HN 0.365 nan 8.380 nan 0.000 0.568 53 S N -1.237 114.478 115.700 0.026 0.000 2.372 53 S HA -0.157 4.312 4.470 -0.002 0.000 0.227 53 S C 1.620 176.238 174.600 0.031 0.000 1.044 53 S CA 1.455 59.670 58.200 0.026 0.000 1.050 53 S CB -0.541 62.669 63.200 0.016 0.000 0.901 53 S HN 0.403 nan 8.310 nan 0.000 0.447 54 V N 1.299 121.232 119.914 0.032 0.000 2.379 54 V HA -0.154 3.965 4.120 -0.002 0.000 0.245 54 V C 2.495 178.632 176.094 0.072 0.000 1.044 54 V CA 1.752 64.073 62.300 0.035 0.000 1.036 54 V CB -0.795 31.040 31.823 0.021 0.000 0.664 54 V HN 0.495 nan 8.190 nan 0.000 0.453 55 Q N -0.159 119.708 119.800 0.112 0.000 2.050 55 Q HA -0.173 4.165 4.340 -0.002 0.000 0.202 55 Q C 2.536 178.637 176.000 0.168 0.000 0.980 55 Q CA 1.574 57.512 55.803 0.225 0.000 0.840 55 Q CB -0.230 28.619 28.738 0.185 0.000 0.898 55 Q HN 0.562 nan 8.270 nan 0.000 0.424 56 R N 0.681 121.245 120.500 0.106 0.000 2.096 56 R HA -0.137 4.202 4.340 -0.002 0.000 0.235 56 R C 2.277 178.581 176.300 0.006 0.000 1.127 56 R CA 1.277 57.423 56.100 0.077 0.000 0.968 56 R CB -0.187 30.159 30.300 0.078 0.000 0.861 56 R HN 0.146 nan 8.270 nan 0.000 0.440 57 K N 0.168 120.569 120.400 0.003 0.000 2.025 57 K HA -0.194 4.125 4.320 -0.002 0.000 0.207 57 K C 2.143 178.702 176.600 -0.067 0.000 1.049 57 K CA 1.350 57.613 56.287 -0.039 0.000 0.933 57 K CB -0.207 32.286 32.500 -0.013 0.000 0.714 57 K HN 0.280 nan 8.250 nan 0.000 0.438 58 H N 0.395 119.364 119.070 -0.168 0.000 2.319 58 H HA -0.125 4.431 4.556 -0.000 0.000 0.299 58 H C 2.093 177.218 175.328 -0.338 0.000 1.092 58 H CA 2.191 58.059 56.048 -0.299 0.000 1.302 58 H CB 0.032 29.500 29.762 -0.489 0.000 1.373 58 H HN 0.251 nan 8.280 nan 0.000 0.497 59 M N 0.198 119.624 119.600 -0.289 0.000 2.108 59 M HA -0.208 4.270 4.480 -0.002 0.000 0.261 59 M C 2.686 178.837 176.300 -0.248 0.000 1.066 59 M CA 1.261 56.420 55.300 -0.235 0.000 1.107 59 M CB -0.223 32.375 32.600 -0.002 0.000 1.356 59 M HN 0.260 nan 8.290 nan 0.000 0.406 60 L N -0.097 120.985 121.223 -0.236 0.000 2.017 60 L HA -0.226 4.113 4.340 -0.002 0.000 0.208 60 L C 2.359 179.064 176.870 -0.275 0.000 1.073 60 L CA 1.508 56.169 54.840 -0.298 0.000 0.745 60 L CB -0.502 41.350 42.059 -0.346 0.000 0.894 60 L HN 0.331 nan 8.230 nan 0.000 0.432 61 E N -0.175 119.871 120.200 -0.256 0.000 2.110 61 E HA -0.230 4.119 4.350 -0.002 0.000 0.193 61 E C 2.303 178.755 176.600 -0.246 0.000 0.988 61 E CA 1.007 57.275 56.400 -0.220 0.000 0.804 61 E CB -0.102 29.485 29.700 -0.189 0.000 0.745 61 E HN 0.469 nan 8.360 nan 0.000 0.458 62 L N 0.395 121.408 121.223 -0.349 0.000 2.056 62 L HA -0.142 4.197 4.340 -0.002 0.000 0.207 62 L C 2.549 179.307 176.870 -0.187 0.000 1.078 62 L CA 0.929 55.591 54.840 -0.297 0.000 0.749 62 L CB -0.362 41.471 42.059 -0.376 0.000 0.901 62 L HN 0.141 nan 8.230 nan 0.000 0.433 63 A N 0.504 123.205 122.820 -0.198 0.000 1.930 63 A HA -0.127 4.191 4.320 -0.002 0.000 0.217 63 A C 2.016 179.522 177.584 -0.128 0.000 1.175 63 A CA 1.724 53.663 52.037 -0.163 0.000 0.627 63 A CB -0.528 18.341 19.000 -0.218 0.000 0.815 63 A HN 0.598 nan 8.150 nan 0.000 0.443 64 I N -5.026 115.459 120.570 -0.142 0.000 4.082 64 I HA 0.494 4.663 4.170 -0.002 0.000 0.337 64 I C 1.784 177.899 176.117 -0.002 0.000 1.352 64 I CA 0.613 61.878 61.300 -0.059 0.000 1.097 64 I CB 0.185 38.133 38.000 -0.087 0.000 1.048 64 I HN 0.070 nan 8.210 nan 0.000 0.393 65 A N 2.481 125.276 122.820 -0.041 0.000 1.978 65 A HA -0.231 4.088 4.320 -0.002 0.000 0.220 65 A C 1.631 179.218 177.584 0.005 0.000 1.170 65 A CA 2.151 54.173 52.037 -0.025 0.000 0.636 65 A CB -0.643 18.326 19.000 -0.052 0.000 0.810 65 A HN 0.732 nan 8.150 nan 0.000 0.448 66 D N -1.287 119.122 120.400 0.015 0.000 2.463 66 D HA 0.165 4.804 4.640 -0.002 0.000 0.224 66 D C -0.115 176.219 176.300 0.056 0.000 1.174 66 D CA 0.001 54.018 54.000 0.029 0.000 0.829 66 D CB -0.155 40.659 40.800 0.023 0.000 0.993 66 D HN 0.294 nan 8.370 nan 0.000 0.497 67 K N 0.986 121.440 120.400 0.090 0.000 2.592 67 K HA 0.271 4.590 4.320 -0.002 0.000 0.212 67 K C -2.221 174.456 176.600 0.129 0.000 1.013 67 K CA -1.679 54.695 56.287 0.145 0.000 1.034 67 K CB 2.262 34.944 32.500 0.304 0.000 1.292 67 K HN -0.240 nan 8.250 nan 0.000 0.521 68 P HA -0.193 nan 4.420 nan 0.000 0.222 68 P C 1.026 178.315 177.300 -0.018 0.000 1.142 68 P CA 0.629 63.743 63.100 0.025 0.000 0.788 68 P CB 0.258 31.962 31.700 0.008 0.000 0.767 69 L N -2.078 119.091 121.223 -0.090 0.000 2.141 69 L HA 0.043 4.382 4.340 -0.002 0.000 0.209 69 L C 0.540 177.223 176.870 -0.313 0.000 1.094 69 L CA 1.344 56.022 54.840 -0.269 0.000 0.763 69 L CB -0.656 41.106 42.059 -0.494 0.000 0.908 69 L HN -0.241 nan 8.230 nan 0.000 0.437 70 F N -0.359 119.589 119.950 -0.003 0.000 2.404 70 F HA 0.494 5.021 4.527 -0.001 0.000 0.339 70 F C 0.633 176.424 175.800 -0.015 0.000 1.105 70 F CA -0.660 57.334 58.000 -0.010 0.000 1.087 70 F CB 1.344 40.330 39.000 -0.024 0.000 1.143 70 F HN -0.285 nan 8.300 nan 0.000 0.491 71 T N 3.145 117.814 114.554 0.193 0.000 2.907 71 T HA 0.603 4.952 4.350 -0.002 0.000 0.290 71 T C -1.620 173.128 174.700 0.079 0.000 1.066 71 T CA -0.660 61.506 62.100 0.111 0.000 1.012 71 T CB 2.030 70.957 68.868 0.099 0.000 1.184 71 T HN 0.359 nan 8.240 nan 0.000 0.522 72 L N 2.080 123.328 121.223 0.042 0.000 2.341 72 L HA 0.682 5.020 4.340 -0.002 0.000 0.278 72 L C -1.388 175.516 176.870 0.056 0.000 1.005 72 L CA -0.460 54.382 54.840 0.005 0.000 0.818 72 L CB 1.629 43.660 42.059 -0.046 0.000 1.259 72 L HN 0.531 nan 8.230 nan 0.000 0.418 73 D N 2.917 123.365 120.400 0.080 0.000 2.440 73 D HA 0.240 4.879 4.640 -0.002 0.000 0.239 73 D C 0.001 176.358 176.300 0.095 0.000 1.084 73 D CA -0.138 53.948 54.000 0.143 0.000 0.843 73 D CB 1.205 42.178 40.800 0.289 0.000 1.097 73 D HN 0.686 nan 8.370 nan 0.000 0.531 74 E N 2.504 122.745 120.200 0.067 0.000 2.476 74 E HA -0.027 4.321 4.350 -0.002 0.000 0.191 74 E C 1.817 178.452 176.600 0.058 0.000 1.064 74 E CA -0.115 56.313 56.400 0.046 0.000 0.866 74 E CB 0.293 30.008 29.700 0.026 0.000 0.952 74 E HN 0.506 nan 8.360 nan 0.000 0.492 75 R N 1.415 121.968 120.500 0.087 0.000 2.096 75 R HA -0.204 4.135 4.340 -0.002 0.000 0.240 75 R C 1.476 177.820 176.300 0.074 0.000 1.139 75 R CA 1.448 57.597 56.100 0.082 0.000 0.952 75 R CB -0.244 30.123 30.300 0.113 0.000 0.854 75 R HN 0.020 nan 8.270 nan 0.000 0.436 76 E N 1.387 121.637 120.200 0.084 0.000 2.077 76 E HA -0.117 4.232 4.350 -0.002 0.000 0.193 76 E C 2.284 178.908 176.600 0.040 0.000 0.989 76 E CA 1.193 57.631 56.400 0.063 0.000 0.800 76 E CB -0.315 29.422 29.700 0.061 0.000 0.746 76 E HN 0.469 nan 8.360 nan 0.000 0.452 77 L N 0.475 121.720 121.223 0.036 0.000 2.261 77 L HA -0.145 4.193 4.340 -0.002 0.000 0.216 77 L C 1.977 178.860 176.870 0.022 0.000 1.114 77 L CA 1.125 55.980 54.840 0.024 0.000 0.777 77 L CB -0.296 41.775 42.059 0.020 0.000 0.910 77 L HN 0.034 nan 8.230 nan 0.000 0.440 78 K N -0.237 120.178 120.400 0.026 0.000 2.358 78 K HA 0.084 4.402 4.320 -0.002 0.000 0.197 78 K C 0.701 177.316 176.600 0.024 0.000 1.025 78 K CA -0.233 56.067 56.287 0.021 0.000 1.104 78 K CB 0.354 32.866 32.500 0.020 0.000 0.855 78 K HN 0.136 nan 8.250 nan 0.000 0.531 79 R N 1.667 122.185 120.500 0.030 0.000 2.389 79 R HA 0.088 4.427 4.340 -0.002 0.000 0.295 79 R C 0.409 176.726 176.300 0.030 0.000 1.075 79 R CA -0.097 56.023 56.100 0.034 0.000 1.005 79 R CB 0.454 30.782 30.300 0.046 0.000 0.987 79 R HN 0.010 nan 8.270 nan 0.000 0.452 80 N N 2.069 120.787 118.700 0.030 0.000 2.521 80 N HA 0.009 4.747 4.740 -0.002 0.000 0.188 80 N C -0.510 175.021 175.510 0.035 0.000 1.146 80 N CA 0.527 53.593 53.050 0.027 0.000 0.893 80 N CB 0.593 39.093 38.487 0.023 0.000 0.975 80 N HN 0.535 nan 8.380 nan 0.000 0.451 81 A N 0.888 123.736 122.820 0.047 0.000 2.386 81 A HA 0.698 5.017 4.320 -0.002 0.000 0.308 81 A C -2.550 175.074 177.584 0.067 0.000 1.128 81 A CA -1.533 50.544 52.037 0.067 0.000 0.789 81 A CB 1.050 20.102 19.000 0.088 0.000 1.325 81 A HN -0.154 nan 8.150 nan 0.000 0.437 82 P HA 0.191 nan 4.420 nan 0.000 0.271 82 P C -0.384 176.896 177.300 -0.034 0.000 1.233 82 P CA 0.131 63.227 63.100 -0.006 0.000 0.789 82 P CB 0.541 32.236 31.700 -0.009 0.000 0.951 83 S N 0.829 116.424 115.700 -0.174 0.000 2.537 83 S HA 0.406 4.875 4.470 -0.002 0.000 0.275 83 S C -0.789 173.567 174.600 -0.407 0.000 1.272 83 S CA 0.021 58.133 58.200 -0.146 0.000 1.050 83 S CB -0.153 62.993 63.200 -0.090 0.000 0.961 83 S HN 0.249 nan 8.310 nan 0.000 0.496 84 Y N 0.528 120.851 120.300 0.038 0.000 2.406 84 Y HA 0.254 4.802 4.550 -0.003 0.000 0.340 84 Y C 1.604 177.499 175.900 -0.008 0.000 0.975 84 Y CA -0.797 57.322 58.100 0.032 0.000 1.056 84 Y CB 1.564 40.041 38.460 0.028 0.000 1.210 84 Y HN 0.599 nan 8.280 nan 0.000 0.448 85 T N 1.387 115.977 114.554 0.059 0.000 2.684 85 T HA -0.255 4.094 4.350 -0.002 0.000 0.267 85 T C 2.087 176.721 174.700 -0.109 0.000 1.036 85 T CA 2.004 64.031 62.100 -0.120 0.000 1.148 85 T CB -0.261 68.434 68.868 -0.288 0.000 0.863 85 T HN 0.816 nan 8.240 nan 0.000 0.436 86 A N 1.243 124.043 122.820 -0.033 0.000 1.917 86 A HA -0.244 4.075 4.320 -0.002 0.000 0.219 86 A C 2.266 179.858 177.584 0.014 0.000 1.182 86 A CA 2.264 54.285 52.037 -0.027 0.000 0.633 86 A CB -0.825 18.167 19.000 -0.013 0.000 0.819 86 A HN 0.473 nan 8.150 nan 0.000 0.448 87 Q N -0.496 119.343 119.800 0.064 0.000 2.050 87 Q HA -0.112 4.226 4.340 -0.002 0.000 0.202 87 Q C 2.031 178.091 176.000 0.101 0.000 0.980 87 Q CA 2.582 58.434 55.803 0.082 0.000 0.840 87 Q CB -0.966 27.845 28.738 0.121 0.000 0.898 87 Q HN 0.568 nan 8.270 nan 0.000 0.424 88 T N 1.049 115.668 114.554 0.108 0.000 2.684 88 T HA -0.125 4.224 4.350 -0.002 0.000 0.267 88 T C 1.641 176.481 174.700 0.234 0.000 1.036 88 T CA 1.543 63.749 62.100 0.177 0.000 1.148 88 T CB -0.288 68.670 68.868 0.150 0.000 0.863 88 T HN 0.260 nan 8.240 nan 0.000 0.436 89 L N 0.543 121.829 121.223 0.105 0.000 2.201 89 L HA -0.037 4.301 4.340 -0.002 0.000 0.212 89 L C 2.626 179.592 176.870 0.160 0.000 1.105 89 L CA 1.135 56.050 54.840 0.125 0.000 0.775 89 L CB -0.477 41.579 42.059 -0.005 0.000 0.913 89 L HN 0.235 nan 8.230 nan 0.000 0.440 90 K N 0.753 121.219 120.400 0.110 0.000 2.025 90 K HA -0.177 4.142 4.320 -0.002 0.000 0.207 90 K C 1.932 178.592 176.600 0.099 0.000 1.049 90 K CA 1.384 57.722 56.287 0.085 0.000 0.933 90 K CB 0.063 32.596 32.500 0.054 0.000 0.714 90 K HN 0.302 nan 8.250 nan 0.000 0.438 91 E N -0.525 119.745 120.200 0.116 0.000 2.077 91 E HA -0.218 4.130 4.350 -0.002 0.000 0.193 91 E C 1.856 178.481 176.600 0.042 0.000 0.989 91 E CA 1.427 57.867 56.400 0.066 0.000 0.800 91 E CB -0.208 29.533 29.700 0.068 0.000 0.746 91 E HN 0.429 nan 8.360 nan 0.000 0.452 92 W N 1.192 122.512 121.300 0.035 0.000 2.358 92 W HA -0.158 4.499 4.660 -0.004 0.000 0.303 92 W C 2.644 179.180 176.519 0.028 0.000 1.208 92 W CA 1.216 58.585 57.345 0.040 0.000 1.274 92 W CB -0.153 29.345 29.460 0.063 0.000 1.138 92 W HN -0.002 nan 8.180 nan 0.000 0.515 93 R N 0.752 121.388 120.500 0.227 0.000 2.096 93 R HA -0.165 4.174 4.340 -0.002 0.000 0.235 93 R C 1.883 178.218 176.300 0.059 0.000 1.127 93 R CA 2.013 58.192 56.100 0.132 0.000 0.968 93 R CB -0.848 29.509 30.300 0.095 0.000 0.861 93 R HN 0.290 nan 8.270 nan 0.000 0.440 94 Q N -0.026 119.794 119.800 0.032 0.000 2.084 94 Q HA -0.150 4.189 4.340 -0.002 0.000 0.202 94 Q C 1.938 177.916 176.000 -0.038 0.000 0.978 94 Q CA 1.921 57.722 55.803 -0.003 0.000 0.844 94 Q CB -0.102 28.631 28.738 -0.009 0.000 0.898 94 Q HN 0.551 nan 8.270 nan 0.000 0.426 95 E N 0.307 120.453 120.200 -0.090 0.000 2.152 95 E HA -0.141 4.208 4.350 -0.002 0.000 0.192 95 E C 2.096 178.629 176.600 -0.113 0.000 0.983 95 E CA 0.622 56.933 56.400 -0.149 0.000 0.818 95 E CB 0.134 29.648 29.700 -0.310 0.000 0.758 95 E HN 0.266 nan 8.360 nan 0.000 0.467 96 Q N -0.236 119.527 119.800 -0.061 0.000 2.302 96 Q HA 0.113 4.452 4.340 -0.002 0.000 0.202 96 Q C 0.988 177.000 176.000 0.020 0.000 0.936 96 Q CA 0.923 56.727 55.803 0.002 0.000 0.886 96 Q CB 0.875 29.676 28.738 0.106 0.000 0.986 96 Q HN 0.259 nan 8.270 nan 0.000 0.487 97 G N 0.632 109.443 108.800 0.019 0.000 2.661 97 G HA2 -0.154 3.804 3.960 -0.002 0.000 0.685 97 G HA3 -0.154 3.804 3.960 -0.002 0.000 0.685 97 G C -2.411 172.507 174.900 0.030 0.000 1.298 97 G CA -0.477 44.634 45.100 0.019 0.000 0.855 97 G HN 0.011 nan 8.290 nan 0.000 0.560 98 P HA 0.175 nan 4.420 nan 0.000 0.245 98 P C 0.631 177.947 177.300 0.027 0.000 1.206 98 P CA 1.281 64.396 63.100 0.024 0.000 0.781 98 P CB 0.342 32.054 31.700 0.019 0.000 0.994 99 D N -0.996 119.423 120.400 0.031 0.000 2.424 99 D HA 0.054 4.693 4.640 -0.002 0.000 0.220 99 D C -0.489 175.838 176.300 0.045 0.000 1.150 99 D CA 0.045 54.067 54.000 0.036 0.000 0.831 99 D CB 0.119 40.938 40.800 0.033 0.000 0.981 99 D HN -0.178 nan 8.370 nan 0.000 0.500 100 V N 2.579 122.524 119.914 0.051 0.000 2.318 100 V HA 0.348 4.467 4.120 -0.002 0.000 0.271 100 V C -2.144 173.986 176.094 0.059 0.000 1.030 100 V CA -1.770 60.570 62.300 0.067 0.000 0.844 100 V CB 1.377 33.256 31.823 0.094 0.000 1.015 100 V HN 0.031 nan 8.190 nan 0.000 0.460 101 P HA 0.155 nan 4.420 nan 0.000 0.262 101 P C -0.672 176.651 177.300 0.039 0.000 1.199 101 P CA 0.434 63.560 63.100 0.044 0.000 0.763 101 P CB 0.368 32.103 31.700 0.058 0.000 0.790 102 L N 2.841 124.066 121.223 0.003 0.000 2.346 102 L HA 0.811 5.150 4.340 -0.002 0.000 0.274 102 L C 0.079 176.976 176.870 0.046 0.000 1.007 102 L CA -0.843 54.015 54.840 0.031 0.000 0.818 102 L CB 2.059 44.154 42.059 0.058 0.000 1.284 102 L HN 0.281 nan 8.230 nan 0.000 0.424 103 A N 2.572 125.431 122.820 0.065 0.000 2.381 103 A HA 0.623 4.942 4.320 -0.002 0.000 0.299 103 A C -1.507 176.153 177.584 0.127 0.000 1.049 103 A CA -0.351 51.762 52.037 0.127 0.000 0.715 103 A CB 1.120 20.177 19.000 0.096 0.000 1.222 103 A HN 0.498 nan 8.150 nan 0.000 0.428 104 F N 3.105 123.077 119.950 0.037 0.000 2.410 104 F HA 0.649 5.174 4.527 -0.004 0.000 0.349 104 F C -0.195 175.657 175.800 0.086 0.000 1.117 104 F CA -0.788 57.237 58.000 0.043 0.000 1.104 104 F CB 0.755 39.787 39.000 0.054 0.000 1.122 104 F HN 0.456 nan 8.300 nan 0.000 0.483 105 I N 7.718 128.072 120.570 -0.360 0.000 2.353 105 I HA 0.408 4.577 4.170 -0.002 0.000 0.293 105 I C -0.329 175.689 176.117 -0.164 0.000 0.992 105 I CA -0.582 60.596 61.300 -0.203 0.000 1.268 105 I CB 1.111 38.929 38.000 -0.304 0.000 1.387 105 I HN 0.516 nan 8.210 nan 0.000 0.478 106 I N 2.143 122.732 120.570 0.031 0.000 2.894 106 I HA 0.789 4.958 4.170 -0.002 0.000 0.302 106 I C -0.098 176.101 176.117 0.137 0.000 1.188 106 I CA -0.829 60.559 61.300 0.146 0.000 1.014 106 I CB 2.004 40.155 38.000 0.251 0.000 1.242 106 I HN 0.517 nan 8.210 nan 0.000 0.430 107 G N 1.986 110.889 108.800 0.172 0.000 2.476 107 G HA2 0.247 4.206 3.960 -0.002 0.000 0.269 107 G HA3 0.247 4.206 3.960 -0.002 0.000 0.269 107 G C 0.090 175.077 174.900 0.144 0.000 1.195 107 G CA -0.400 44.798 45.100 0.163 0.000 0.843 107 G HN 0.941 nan 8.290 nan 0.000 0.545 108 Q N -0.040 119.839 119.800 0.131 0.000 2.020 108 Q HA -0.160 4.179 4.340 -0.002 0.000 0.202 108 Q C 1.675 177.726 176.000 0.084 0.000 0.982 108 Q CA 1.933 57.794 55.803 0.097 0.000 0.838 108 Q CB -0.038 28.739 28.738 0.065 0.000 0.899 108 Q HN 0.653 nan 8.270 nan 0.000 0.423 109 D N 0.187 120.637 120.400 0.083 0.000 2.158 109 D HA -0.113 4.526 4.640 -0.002 0.000 0.197 109 D C 1.105 177.446 176.300 0.068 0.000 0.995 109 D CA 1.191 55.224 54.000 0.054 0.000 0.846 109 D CB -0.211 40.633 40.800 0.073 0.000 0.941 109 D HN 0.104 nan 8.370 nan 0.000 0.456 110 S N 0.201 115.958 115.700 0.095 0.000 2.967 110 S HA 0.208 4.676 4.470 -0.002 0.000 0.254 110 S C 0.316 174.979 174.600 0.106 0.000 1.089 110 S CA -0.149 58.107 58.200 0.094 0.000 1.183 110 S CB -0.131 63.134 63.200 0.108 0.000 0.848 110 S HN 0.091 nan 8.310 nan 0.000 0.477 122 T N 0.433 114.991 114.554 0.006 0.000 13.450 122 T HA -0.317 4.032 4.350 -0.002 0.000 0.419 122 T C 1.504 176.206 174.700 0.004 0.000 1.441 122 T CA 2.243 64.343 62.100 -0.001 0.000 2.355 122 T CB -1.555 67.302 68.868 -0.019 0.000 2.797 122 T HN 0.505 nan 8.240 nan 0.000 0.561 123 I N 1.536 122.103 120.570 -0.005 0.000 2.113 123 I HA -0.208 3.961 4.170 -0.002 0.000 0.242 123 I C 2.464 178.602 176.117 0.036 0.000 1.064 123 I CA 2.117 63.415 61.300 -0.003 0.000 1.320 123 I CB -0.427 37.571 38.000 -0.002 0.000 1.028 123 I HN 0.355 nan 8.210 nan 0.000 0.406 124 L N 0.052 121.322 121.223 0.079 0.000 2.551 124 L HA -0.135 4.203 4.340 -0.002 0.000 0.228 124 L C 1.753 178.625 176.870 0.005 0.000 1.153 124 L CA 0.569 55.432 54.840 0.039 0.000 0.851 124 L CB -0.525 41.515 42.059 -0.031 0.000 0.959 124 L HN 0.294 nan 8.230 nan 0.000 0.451 125 D N -0.062 120.349 120.400 0.019 0.000 2.194 125 D HA -0.094 4.544 4.640 -0.002 0.000 0.204 125 D C 1.652 177.952 176.300 0.000 0.000 0.964 125 D CA 0.857 54.867 54.000 0.017 0.000 0.846 125 D CB 0.188 41.002 40.800 0.024 0.000 0.962 125 D HN 0.332 nan 8.370 nan 0.000 0.490 126 N N -0.126 118.574 118.700 -0.001 0.000 2.415 126 N HA 0.133 4.872 4.740 -0.002 0.000 0.174 126 N C 0.423 175.919 175.510 -0.023 0.000 1.048 126 N CA 0.256 53.308 53.050 0.002 0.000 0.895 126 N CB 1.457 39.960 38.487 0.026 0.000 1.036 126 N HN 0.027 nan 8.380 nan 0.000 0.449 127 A N -0.449 122.344 122.820 -0.044 0.000 2.581 127 A HA 0.507 4.826 4.320 -0.002 0.000 0.290 127 A C -1.220 176.314 177.584 -0.083 0.000 1.119 127 A CA -0.683 51.299 52.037 -0.092 0.000 0.670 127 A CB 0.843 19.856 19.000 0.022 0.000 1.280 127 A HN 0.076 nan 8.150 nan 0.000 0.425 128 H N -0.746 118.364 119.070 0.068 0.000 2.546 128 H HA 0.580 5.135 4.556 -0.002 0.000 0.365 128 H C -1.032 174.367 175.328 0.119 0.000 1.220 128 H CA -0.161 55.926 56.048 0.066 0.000 1.386 128 H CB 1.466 31.252 29.762 0.040 0.000 1.510 128 H HN 0.445 nan 8.280 nan 0.000 0.591 129 L N 2.232 123.617 121.223 0.271 0.000 2.349 129 L HA 0.382 4.721 4.340 -0.002 0.000 0.278 129 L C -0.930 176.067 176.870 0.211 0.000 0.996 129 L CA -0.201 54.791 54.840 0.253 0.000 0.825 129 L CB 0.577 42.782 42.059 0.244 0.000 1.243 129 L HN 0.427 nan 8.230 nan 0.000 0.412 130 I N 5.824 126.509 120.570 0.191 0.000 2.330 130 I HA 0.394 4.563 4.170 -0.002 0.000 0.289 130 I C -0.650 175.536 176.117 0.116 0.000 1.001 130 I CA -0.782 60.617 61.300 0.165 0.000 1.193 130 I CB 1.741 39.824 38.000 0.139 0.000 1.345 130 I HN 0.240 nan 8.210 nan 0.000 0.461 131 V N 5.901 125.865 119.914 0.084 0.000 2.370 131 V HA 0.206 4.324 4.120 -0.002 0.000 0.279 131 V C -0.091 176.020 176.094 0.030 0.000 1.029 131 V CA -0.593 61.748 62.300 0.068 0.000 0.870 131 V CB 1.421 33.285 31.823 0.069 0.000 0.984 131 V HN 0.791 nan 8.190 nan 0.000 0.451 132 C N 6.635 125.967 119.300 0.053 0.000 2.442 132 C HA 0.362 4.821 4.460 -0.002 0.000 0.362 132 C C 1.180 176.225 174.990 0.092 0.000 1.242 132 C CA -0.802 58.254 59.018 0.063 0.000 1.741 132 C CB -1.066 26.721 27.740 0.078 0.000 2.378 132 C HN 0.812 nan 8.230 nan 0.000 0.549 133 R N 1.510 122.043 120.500 0.055 0.000 2.774 133 R HA 0.250 4.589 4.340 -0.002 0.000 0.269 133 R C 0.454 176.801 176.300 0.079 0.000 1.068 133 R CA -0.075 56.053 56.100 0.047 0.000 1.180 133 R CB 0.501 30.799 30.300 -0.002 0.000 1.077 133 R HN 0.655 nan 8.270 nan 0.000 0.513 134 R N 2.646 123.130 120.500 -0.027 0.000 2.272 134 R HA 0.255 4.593 4.340 -0.002 0.000 0.323 134 R C -2.421 173.740 176.300 -0.233 0.000 1.002 134 R CA -1.768 54.148 56.100 -0.308 0.000 0.900 134 R CB 0.924 30.966 30.300 -0.429 0.000 1.151 134 R HN 0.289 nan 8.270 nan 0.000 0.507 135 P HA -0.119 nan 4.420 nan 0.000 0.260 135 P C 0.385 177.642 177.300 -0.072 0.000 1.147 135 P CA 1.910 64.932 63.100 -0.129 0.000 0.758 135 P CB 0.590 32.206 31.700 -0.140 0.000 0.744 136 G N 3.899 112.656 108.800 -0.071 0.000 2.669 136 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.250 136 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.250 136 G C -0.869 173.986 174.900 -0.075 0.000 1.247 136 G CA -0.265 44.744 45.100 -0.152 0.000 0.958 136 G HN 0.410 nan 8.290 nan 0.000 0.559 137 Y N 1.759 121.984 120.300 -0.126 0.000 2.784 137 Y HA 0.008 4.557 4.550 -0.001 0.000 0.292 137 Y C -1.541 174.320 175.900 -0.065 0.000 1.367 137 Y CA 0.533 58.577 58.100 -0.093 0.000 1.126 137 Y CB -1.573 36.822 38.460 -0.109 0.000 1.491 137 Y HN 0.418 nan 8.280 nan 0.000 0.327 138 P HA 0.028 nan 4.420 nan 0.000 0.269 138 P C 0.196 177.531 177.300 0.057 0.000 1.217 138 P CA -0.420 62.697 63.100 0.027 0.000 0.783 138 P CB 0.700 32.401 31.700 0.001 0.000 0.898 139 L N 2.611 123.863 121.223 0.049 0.000 2.380 139 L HA 0.217 4.556 4.340 -0.002 0.000 0.273 139 L C 0.267 177.179 176.870 0.069 0.000 1.138 139 L CA 0.389 55.266 54.840 0.062 0.000 0.832 139 L CB 0.157 42.250 42.059 0.056 0.000 1.124 139 L HN 0.438 nan 8.230 nan 0.000 0.454 140 E N 4.951 125.200 120.200 0.081 0.000 2.311 140 E HA 0.286 4.635 4.350 -0.002 0.000 0.281 140 E C -1.227 175.433 176.600 0.101 0.000 0.905 140 E CA -0.794 55.657 56.400 0.086 0.000 0.778 140 E CB 2.006 31.748 29.700 0.070 0.000 1.240 140 E HN 0.426 nan 8.360 nan 0.000 0.410 141 M N 1.745 121.421 119.600 0.127 0.000 2.217 141 M HA 0.221 4.700 4.480 -0.002 0.000 0.354 141 M C 1.144 177.500 176.300 0.093 0.000 1.225 141 M CA 0.170 55.553 55.300 0.139 0.000 1.137 141 M CB 0.949 33.680 32.600 0.218 0.000 1.576 141 M HN 0.870 nan 8.290 nan 0.000 0.461 142 A N 3.154 126.008 122.820 0.057 0.000 2.015 142 A HA -0.075 4.244 4.320 -0.002 0.000 0.219 142 A C 0.780 178.371 177.584 0.011 0.000 1.163 142 A CA 1.218 53.269 52.037 0.023 0.000 0.646 142 A CB 0.012 19.008 19.000 -0.005 0.000 0.806 142 A HN 0.738 nan 8.150 nan 0.000 0.448 143 Q N -0.900 118.904 119.800 0.007 0.000 2.314 143 Q HA 0.307 4.645 4.340 -0.002 0.000 0.259 143 Q C -2.106 173.991 176.000 0.161 0.000 0.951 143 Q CA -2.313 53.502 55.803 0.020 0.000 0.909 143 Q CB 1.312 29.929 28.738 -0.201 0.000 1.236 143 Q HN 0.126 nan 8.270 nan 0.000 0.444 144 P HA -0.246 nan 4.420 nan 0.000 0.212 144 P C 0.682 178.092 177.300 0.182 0.000 1.178 144 P CA 1.658 64.842 63.100 0.140 0.000 0.915 144 P CB 0.187 31.946 31.700 0.098 0.000 0.788 145 Q N -2.187 117.735 119.800 0.202 0.000 2.476 145 Q HA -0.082 4.257 4.340 -0.002 0.000 0.215 145 Q C 0.077 176.114 176.000 0.061 0.000 0.966 145 Q CA 0.957 56.836 55.803 0.126 0.000 0.976 145 Q CB -0.663 28.116 28.738 0.069 0.000 0.988 145 Q HN 0.369 nan 8.270 nan 0.000 0.526 146 Y N -1.466 118.888 120.300 0.090 0.000 2.666 146 Y HA 0.106 4.655 4.550 -0.002 0.000 0.260 146 Y C 1.833 177.909 175.900 0.294 0.000 1.089 146 Y CA -0.275 57.897 58.100 0.120 0.000 1.246 146 Y CB 0.703 39.139 38.460 -0.040 0.000 1.353 146 Y HN 0.144 nan 8.280 nan 0.000 0.558 147 Q N 0.714 120.718 119.800 0.340 0.000 1.994 147 Q HA -0.111 4.228 4.340 -0.002 0.000 0.198 147 Q C 1.502 177.646 176.000 0.241 0.000 0.976 147 Q CA 1.931 57.896 55.803 0.269 0.000 0.828 147 Q CB -0.008 28.833 28.738 0.172 0.000 0.894 147 Q HN 0.156 nan 8.270 nan 0.000 0.432 148 Q N -0.998 118.914 119.800 0.186 0.000 2.444 148 Q HA -0.017 4.322 4.340 -0.002 0.000 0.206 148 Q C 1.326 177.395 176.000 0.116 0.000 0.948 148 Q CA 0.415 56.285 55.803 0.112 0.000 0.946 148 Q CB -0.389 28.388 28.738 0.065 0.000 1.027 148 Q HN 0.602 nan 8.270 nan 0.000 0.513 149 W N 0.332 121.662 121.300 0.050 0.000 2.425 149 W HA -0.139 4.520 4.660 -0.002 0.000 0.277 149 W C 1.273 177.903 176.519 0.185 0.000 1.231 149 W CA 0.585 57.981 57.345 0.084 0.000 1.248 149 W CB -0.124 29.381 29.460 0.075 0.000 1.117 149 W HN 0.164 nan 8.180 nan 0.000 0.568 150 L N 1.468 122.661 121.223 -0.049 0.000 2.044 150 L HA -0.097 4.241 4.340 -0.002 0.000 0.205 150 L C 2.458 179.190 176.870 -0.230 0.000 1.075 150 L CA 2.605 57.270 54.840 -0.290 0.000 0.747 150 L CB -1.235 40.865 42.059 0.068 0.000 0.903 150 L HN 0.087 nan 8.230 nan 0.000 0.435 151 E N -0.476 119.657 120.200 -0.111 0.000 2.204 151 E HA -0.197 4.151 4.350 -0.002 0.000 0.194 151 E C 1.700 178.193 176.600 -0.177 0.000 0.989 151 E CA 1.259 57.595 56.400 -0.106 0.000 0.824 151 E CB -0.222 29.452 29.700 -0.044 0.000 0.756 151 E HN 0.482 nan 8.360 nan 0.000 0.477 152 D N -0.531 119.713 120.400 -0.261 0.000 2.178 152 D HA -0.126 4.513 4.640 -0.002 0.000 0.202 152 D C 1.238 177.227 176.300 -0.518 0.000 0.974 152 D CA 1.032 54.801 54.000 -0.385 0.000 0.841 152 D CB -0.108 40.404 40.800 -0.480 0.000 0.953 152 D HN 0.442 nan 8.370 nan 0.000 0.478 153 H N -0.687 118.189 119.070 -0.323 0.000 2.622 153 H HA 0.133 4.688 4.556 -0.002 0.000 0.269 153 H C 0.639 175.835 175.328 -0.220 0.000 0.977 153 H CA -0.436 55.440 56.048 -0.287 0.000 1.179 153 H CB 0.523 30.020 29.762 -0.442 0.000 1.458 153 H HN 0.090 nan 8.280 nan 0.000 0.531 154 L N 1.972 123.112 121.223 -0.140 0.000 2.456 154 L HA 0.176 4.515 4.340 -0.002 0.000 0.272 154 L C 0.449 177.219 176.870 -0.167 0.000 1.189 154 L CA 0.780 55.544 54.840 -0.126 0.000 0.846 154 L CB 0.930 42.911 42.059 -0.130 0.000 1.111 154 L HN 0.015 nan 8.230 nan 0.000 0.475 155 T N 3.106 117.584 114.554 -0.128 0.000 2.900 155 T HA 0.444 4.793 4.350 -0.002 0.000 0.303 155 T C 0.243 174.909 174.700 -0.056 0.000 1.142 155 T CA -0.464 61.534 62.100 -0.171 0.000 1.007 155 T CB 0.658 69.493 68.868 -0.055 0.000 1.156 155 T HN 0.717 nan 8.240 nan 0.000 0.490 156 H N 1.942 121.098 119.070 0.143 0.000 2.740 156 H HA 0.273 4.828 4.556 -0.002 0.000 0.265 156 H C 0.447 175.913 175.328 0.230 0.000 0.978 156 H CA -0.133 56.038 56.048 0.206 0.000 1.198 156 H CB 0.277 30.099 29.762 0.099 0.000 1.467 156 H HN 0.356 nan 8.280 nan 0.000 0.511 157 N N 2.635 121.433 118.700 0.163 0.000 2.437 157 N HA 0.090 4.829 4.740 -0.002 0.000 0.243 157 N C -1.974 173.438 175.510 -0.163 0.000 1.041 157 N CA -2.198 50.866 53.050 0.024 0.000 0.940 157 N CB 1.625 40.117 38.487 0.009 0.000 1.133 157 N HN -0.091 nan 8.380 nan 0.000 0.506 158 P HA -0.072 nan 4.420 nan 0.000 0.222 158 P C 0.571 177.757 177.300 -0.190 0.000 1.147 158 P CA 1.010 63.791 63.100 -0.532 0.000 0.790 158 P CB 0.419 31.838 31.700 -0.469 0.000 0.780 159 E N -0.248 119.882 120.200 -0.116 0.000 2.085 159 E HA -0.208 4.140 4.350 -0.002 0.000 0.194 159 E C 1.382 177.976 176.600 -0.010 0.000 0.994 159 E CA 1.197 57.569 56.400 -0.047 0.000 0.801 159 E CB -0.527 29.137 29.700 -0.060 0.000 0.743 159 E HN 0.278 nan 8.360 nan 0.000 0.453 160 D N 0.414 120.766 120.400 -0.080 0.000 2.228 160 D HA -0.171 4.467 4.640 -0.002 0.000 0.203 160 D C 1.612 177.787 176.300 -0.209 0.000 0.988 160 D CA 0.854 54.792 54.000 -0.102 0.000 0.864 160 D CB -0.044 40.683 40.800 -0.121 0.000 0.928 160 D HN 0.185 nan 8.370 nan 0.000 0.469 161 L N -0.884 120.168 121.223 -0.285 0.000 2.418 161 L HA -0.037 4.302 4.340 -0.002 0.000 0.218 161 L C 1.482 178.239 176.870 -0.189 0.000 1.125 161 L CA 0.795 55.333 54.840 -0.503 0.000 0.835 161 L CB -0.132 41.655 42.059 -0.452 0.000 0.953 161 L HN 0.136 nan 8.230 nan 0.000 0.454 162 H N -1.133 117.898 119.070 -0.064 0.000 2.516 162 H HA 0.106 4.661 4.556 -0.002 0.000 0.284 162 H C 2.138 177.486 175.328 0.034 0.000 0.999 162 H CA 0.355 56.406 56.048 0.005 0.000 1.303 162 H CB 0.171 29.918 29.762 -0.025 0.000 1.452 162 H HN 0.064 nan 8.280 nan 0.000 0.530 163 L N -0.099 121.208 121.223 0.139 0.000 2.191 163 L HA -0.079 4.260 4.340 -0.002 0.000 0.212 163 L C 0.332 177.264 176.870 0.103 0.000 1.103 163 L CA 1.247 56.142 54.840 0.092 0.000 0.769 163 L CB -0.056 42.034 42.059 0.052 0.000 0.908 163 L HN 0.307 nan 8.230 nan 0.000 0.438 164 Q N -2.087 117.808 119.800 0.158 0.000 2.416 164 Q HA 0.231 4.570 4.340 -0.002 0.000 0.281 164 Q C -1.985 174.128 176.000 0.187 0.000 1.067 164 Q CA -1.707 54.192 55.803 0.160 0.000 0.809 164 Q CB 2.406 31.233 28.738 0.148 0.000 1.418 164 Q HN -0.284 nan 8.270 nan 0.000 0.411 165 P HA -0.230 nan 4.420 nan 0.000 0.217 165 P C -0.311 176.784 177.300 -0.342 0.000 1.162 165 P CA 2.072 65.137 63.100 -0.058 0.000 0.901 165 P CB 0.349 32.033 31.700 -0.026 0.000 0.793 166 A N -4.809 117.763 122.820 -0.413 0.000 2.594 166 A HA 0.617 4.936 4.320 -0.002 0.000 0.307 166 A C 0.781 178.242 177.584 -0.206 0.000 1.203 166 A CA 0.045 51.660 52.037 -0.703 0.000 0.644 166 A CB 0.548 19.378 19.000 -0.283 0.000 1.349 166 A HN 0.254 nan 8.150 nan 0.000 0.510 167 G N -1.117 107.669 108.800 -0.023 0.000 2.308 167 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.221 167 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.221 167 G C 0.275 175.302 174.900 0.211 0.000 1.032 167 G CA 0.570 45.744 45.100 0.123 0.000 0.623 167 G HN 0.724 nan 8.290 nan 0.000 0.506 168 K N 0.403 121.044 120.400 0.401 0.000 2.087 168 K HA 0.750 5.069 4.320 -0.002 0.000 0.255 168 K C -0.061 176.614 176.600 0.126 0.000 0.988 168 K CA -0.543 55.853 56.287 0.181 0.000 0.915 168 K CB 1.508 34.013 32.500 0.009 0.000 1.043 168 K HN 0.334 nan 8.250 nan 0.000 0.457 169 I N 2.201 122.803 120.570 0.053 0.000 2.411 169 I HA 0.160 4.329 4.170 -0.002 0.000 0.284 169 I C -1.028 175.150 176.117 0.101 0.000 1.012 169 I CA -0.976 60.356 61.300 0.053 0.000 1.119 169 I CB 1.027 38.996 38.000 -0.051 0.000 1.261 169 I HN 0.412 nan 8.210 nan 0.000 0.448 170 Y N 7.444 127.738 120.300 -0.010 0.000 2.331 170 Y HA 0.530 5.078 4.550 -0.003 0.000 0.338 170 Y C -1.026 174.888 175.900 0.023 0.000 0.992 170 Y CA -1.056 57.037 58.100 -0.010 0.000 1.121 170 Y CB 1.597 40.041 38.460 -0.027 0.000 1.184 170 Y HN 0.477 nan 8.280 nan 0.000 0.469 171 L N 6.896 127.815 121.223 -0.507 0.000 2.270 171 L HA 0.687 5.025 4.340 -0.002 0.000 0.286 171 L C -0.375 175.995 176.870 -0.834 0.000 1.059 171 L CA -0.198 54.376 54.840 -0.443 0.000 0.839 171 L CB -0.102 41.821 42.059 -0.227 0.000 1.221 171 L HN 0.771 nan 8.230 nan 0.000 0.431 172 A N 4.147 126.628 122.820 -0.566 0.000 2.363 172 A HA 0.347 4.666 4.320 -0.002 0.000 0.270 172 A C 0.209 177.707 177.584 -0.144 0.000 1.121 172 A CA -0.420 51.401 52.037 -0.360 0.000 0.800 172 A CB 0.069 19.070 19.000 0.001 0.000 1.052 172 A HN 0.747 nan 8.150 nan 0.000 0.493 173 E N 1.752 121.907 120.200 -0.075 0.000 1.892 173 E HA 0.169 4.517 4.350 -0.002 0.000 0.271 173 E C -0.207 176.410 176.600 0.028 0.000 1.146 173 E CA -0.002 56.386 56.400 -0.020 0.000 1.096 173 E CB 0.348 30.043 29.700 -0.009 0.000 1.155 173 E HN 0.573 nan 8.360 nan 0.000 0.458 174 T N 1.818 116.398 114.554 0.044 0.000 2.925 174 T HA 0.388 4.737 4.350 -0.002 0.000 0.285 174 T C -2.368 172.394 174.700 0.103 0.000 1.021 174 T CA -2.445 59.703 62.100 0.080 0.000 1.042 174 T CB 0.983 69.905 68.868 0.090 0.000 1.037 174 T HN 0.053 nan 8.240 nan 0.000 0.481 175 P HA 0.210 nan 4.420 nan 0.000 0.268 175 P C -1.653 175.724 177.300 0.128 0.000 1.208 175 P CA -0.051 63.084 63.100 0.058 0.000 0.777 175 P CB 0.342 32.094 31.700 0.087 0.000 0.875 176 W N 3.140 124.288 121.300 -0.254 0.000 2.915 176 W HA 0.615 5.274 4.660 -0.002 0.000 0.337 176 W C -2.005 174.275 176.519 -0.398 0.000 1.102 176 W CA -0.395 56.864 57.345 -0.143 0.000 1.224 176 W CB 1.090 30.507 29.460 -0.072 0.000 1.416 176 W HN 0.159 nan 8.180 nan 0.000 0.503 177 F N 4.181 123.689 119.950 -0.737 0.000 2.551 177 F HA 0.260 4.786 4.527 -0.002 0.000 0.316 177 F C 0.640 175.717 175.800 -1.206 0.000 1.089 177 F CA -1.034 56.570 58.000 -0.661 0.000 0.915 177 F CB 1.641 40.444 39.000 -0.327 0.000 1.186 177 F HN 0.301 nan 8.300 nan 0.000 0.456 178 N N 4.131 122.483 118.700 -0.579 0.000 3.254 178 N HA 0.276 5.014 4.740 -0.002 0.000 0.308 178 N C -1.141 174.200 175.510 -0.282 0.000 1.281 178 N CA 0.325 53.086 53.050 -0.483 0.000 1.212 178 N CB -0.340 38.117 38.487 -0.050 0.000 1.478 178 N HN 0.478 nan 8.380 nan 0.000 0.548 179 I N 0.352 120.698 120.570 -0.374 0.000 2.533 179 I HA 0.268 4.437 4.170 -0.002 0.000 0.290 179 I C -0.210 175.554 176.117 -0.588 0.000 1.056 179 I CA -0.697 60.363 61.300 -0.401 0.000 1.057 179 I CB 2.064 39.843 38.000 -0.369 0.000 1.240 179 I HN 0.078 nan 8.210 nan 0.000 0.423 180 S N 3.517 118.843 115.700 -0.624 0.000 2.638 180 S HA 0.726 5.194 4.470 -0.002 0.000 0.274 180 S C 0.423 174.742 174.600 -0.468 0.000 1.157 180 S CA -0.105 57.774 58.200 -0.536 0.000 0.826 180 S CB 1.825 64.894 63.200 -0.219 0.000 1.139 180 S HN 0.704 nan 8.310 nan 0.000 0.474 181 A N 1.442 124.182 122.820 -0.132 0.000 1.877 181 A HA 0.047 4.366 4.320 -0.002 0.000 0.216 181 A C 2.071 179.547 177.584 -0.180 0.000 1.186 181 A CA 2.384 54.376 52.037 -0.075 0.000 0.620 181 A CB -1.957 17.048 19.000 0.009 0.000 0.822 181 A HN 0.955 nan 8.150 nan 0.000 0.443 182 T N 0.445 114.918 114.554 -0.136 0.000 2.720 182 T HA -0.136 4.213 4.350 -0.002 0.000 0.268 182 T C 1.786 176.409 174.700 -0.129 0.000 1.037 182 T CA 1.603 63.630 62.100 -0.121 0.000 1.144 182 T CB -0.450 68.372 68.868 -0.077 0.000 0.864 182 T HN 0.422 nan 8.240 nan 0.000 0.444 183 I N 0.342 120.824 120.570 -0.147 0.000 2.226 183 I HA -0.113 4.055 4.170 -0.002 0.000 0.245 183 I C 2.295 178.326 176.117 -0.143 0.000 1.100 183 I CA 1.261 62.480 61.300 -0.134 0.000 1.374 183 I CB -0.322 37.585 38.000 -0.155 0.000 1.057 183 I HN 0.213 nan 8.210 nan 0.000 0.413 184 I N 0.292 120.746 120.570 -0.194 0.000 2.252 184 I HA -0.272 3.897 4.170 -0.002 0.000 0.245 184 I C 2.727 178.748 176.117 -0.160 0.000 1.102 184 I CA 1.369 62.565 61.300 -0.173 0.000 1.385 184 I CB -0.318 37.565 38.000 -0.195 0.000 1.064 184 I HN 0.157 nan 8.210 nan 0.000 0.414 185 R N 0.395 120.753 120.500 -0.236 0.000 2.075 185 R HA -0.197 4.142 4.340 -0.002 0.000 0.232 185 R C 2.129 178.383 176.300 -0.077 0.000 1.126 185 R CA 1.342 57.314 56.100 -0.212 0.000 0.963 185 R CB -0.339 29.776 30.300 -0.308 0.000 0.858 185 R HN 0.370 nan 8.270 nan 0.000 0.435 186 E N 0.777 120.930 120.200 -0.080 0.000 2.401 186 E HA -0.168 4.181 4.350 -0.002 0.000 0.199 186 E C 1.568 178.150 176.600 -0.030 0.000 1.023 186 E CA 0.860 57.234 56.400 -0.044 0.000 0.859 186 E CB 0.225 29.897 29.700 -0.046 0.000 0.780 186 E HN 0.268 nan 8.360 nan 0.000 0.523 187 R N -0.684 119.794 120.500 -0.036 0.000 2.225 187 R HA 0.148 4.487 4.340 -0.002 0.000 0.194 187 R C 2.238 178.536 176.300 -0.005 0.000 0.957 187 R CA 0.118 56.205 56.100 -0.022 0.000 1.042 187 R CB 0.203 30.484 30.300 -0.032 0.000 1.004 187 R HN 0.202 nan 8.270 nan 0.000 0.509 188 L N 0.753 121.980 121.223 0.006 0.000 2.240 188 L HA -0.048 4.290 4.340 -0.002 0.000 0.211 188 L C 1.783 178.675 176.870 0.036 0.000 1.106 188 L CA 1.054 55.915 54.840 0.035 0.000 0.793 188 L CB -0.170 41.941 42.059 0.087 0.000 0.927 188 L HN 0.164 nan 8.230 nan 0.000 0.446 189 Q N 0.092 119.910 119.800 0.030 0.000 2.515 189 Q HA -0.017 4.322 4.340 -0.002 0.000 0.212 189 Q C 0.327 176.335 176.000 0.013 0.000 0.970 189 Q CA 0.413 56.231 55.803 0.026 0.000 0.941 189 Q CB 0.156 28.907 28.738 0.022 0.000 0.998 189 Q HN 0.438 nan 8.270 nan 0.000 0.518 190 N N -0.802 117.904 118.700 0.009 0.000 2.307 190 N HA 0.091 4.830 4.740 -0.002 0.000 0.248 190 N C -0.036 175.477 175.510 0.005 0.000 1.322 190 N CA 0.475 53.528 53.050 0.005 0.000 0.861 190 N CB 1.560 40.048 38.487 0.001 0.000 1.303 190 N HN 0.219 nan 8.380 nan 0.000 0.498 191 G N 1.462 110.266 108.800 0.008 0.000 2.379 191 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.297 191 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.297 191 G C 0.052 174.955 174.900 0.005 0.000 1.004 191 G CA 0.684 45.788 45.100 0.007 0.000 0.921 191 G HN 0.453 nan 8.290 nan 0.000 0.511 192 E N -0.485 119.717 120.200 0.004 0.000 2.250 192 E HA 0.563 4.911 4.350 -0.002 0.000 0.269 192 E C 0.547 177.148 176.600 0.002 0.000 1.018 192 E CA -0.323 56.078 56.400 0.002 0.000 0.873 192 E CB 0.964 30.662 29.700 -0.003 0.000 1.134 192 E HN 0.182 nan 8.360 nan 0.000 0.403 193 S N 0.701 116.403 115.700 0.003 0.000 2.580 193 S HA 0.110 4.578 4.470 -0.002 0.000 0.274 193 S C -0.030 174.570 174.600 -0.001 0.000 1.329 193 S CA -0.593 57.609 58.200 0.005 0.000 1.036 193 S CB 0.425 63.630 63.200 0.008 0.000 0.919 193 S HN 0.626 nan 8.310 nan 0.000 0.515 194 C N 3.060 122.360 119.300 0.001 0.000 3.512 194 C HA 0.391 4.850 4.460 -0.002 0.000 0.276 194 C C 0.107 175.098 174.990 0.001 0.000 1.592 194 C CA -0.516 58.497 59.018 -0.009 0.000 1.803 194 C CB -1.387 26.342 27.740 -0.018 0.000 2.996 194 C HN 0.845 nan 8.230 nan 0.000 0.590 195 E N 1.858 122.069 120.200 0.018 0.000 2.452 195 E HA 0.110 4.459 4.350 -0.002 0.000 0.261 195 E C 0.659 177.297 176.600 0.064 0.000 0.987 195 E CA 1.196 57.618 56.400 0.038 0.000 0.926 195 E CB 0.134 29.855 29.700 0.037 0.000 0.934 195 E HN 0.324 nan 8.360 nan 0.000 0.452 196 D N 1.213 121.686 120.400 0.121 0.000 2.946 196 D HA -0.241 4.398 4.640 -0.002 0.000 0.202 196 D C 0.874 177.332 176.300 0.263 0.000 1.068 196 D CA 0.897 55.018 54.000 0.202 0.000 1.011 196 D CB -0.944 39.919 40.800 0.105 0.000 1.105 196 D HN 0.374 nan 8.370 nan 0.000 0.425 197 L N -0.032 121.253 121.223 0.104 0.000 2.354 197 L HA 0.230 4.569 4.340 -0.002 0.000 0.212 197 L C 1.276 178.026 176.870 -0.200 0.000 1.091 197 L CA 0.579 55.428 54.840 0.015 0.000 0.828 197 L CB 0.120 42.136 42.059 -0.072 0.000 0.973 197 L HN 0.185 nan 8.230 nan 0.000 0.461 198 L N -5.138 115.815 121.223 -0.450 0.000 2.671 198 L HA 0.613 4.952 4.340 -0.002 0.000 0.259 198 L C -2.974 173.470 176.870 -0.710 0.000 1.021 198 L CA -1.950 52.344 54.840 -0.909 0.000 0.871 198 L CB 1.292 43.143 42.059 -0.346 0.000 1.472 198 L HN -0.336 nan 8.230 nan 0.000 0.410 199 P HA 0.120 nan 4.420 nan 0.000 0.265 199 P C 0.096 177.356 177.300 -0.066 0.000 1.193 199 P CA 0.097 63.104 63.100 -0.155 0.000 0.765 199 P CB 0.701 32.344 31.700 -0.096 0.000 0.823 200 E N 4.020 124.224 120.200 0.008 0.000 2.070 200 E HA -0.215 4.133 4.350 -0.002 0.000 0.197 200 E C -0.744 175.864 176.600 0.014 0.000 1.004 200 E CA 1.923 58.333 56.400 0.016 0.000 0.805 200 E CB -1.410 28.309 29.700 0.032 0.000 0.744 200 E HN 0.523 nan 8.360 nan 0.000 0.451 201 P HA -0.153 nan 4.420 nan 0.000 0.216 201 P C 1.461 178.773 177.300 0.021 0.000 1.150 201 P CA 1.034 64.137 63.100 0.005 0.000 0.837 201 P CB 0.067 31.749 31.700 -0.030 0.000 0.786 202 V N -0.617 119.290 119.914 -0.012 0.000 2.295 202 V HA -0.227 3.892 4.120 -0.002 0.000 0.246 202 V C 2.459 178.611 176.094 0.097 0.000 1.049 202 V CA 1.581 63.895 62.300 0.023 0.000 1.024 202 V CB -1.236 30.564 31.823 -0.038 0.000 0.648 202 V HN 0.075 nan 8.190 nan 0.000 0.447 203 L N -0.330 120.921 121.223 0.046 0.000 2.042 203 L HA -0.227 4.112 4.340 -0.002 0.000 0.210 203 L C 2.672 179.580 176.870 0.063 0.000 1.076 203 L CA 2.168 57.040 54.840 0.053 0.000 0.749 203 L CB -0.648 41.424 42.059 0.022 0.000 0.893 203 L HN 0.404 nan 8.230 nan 0.000 0.432 204 T N -1.473 113.122 114.554 0.068 0.000 2.652 204 T HA -0.294 4.055 4.350 -0.002 0.000 0.267 204 T C 1.619 176.375 174.700 0.093 0.000 1.039 204 T CA 1.755 63.896 62.100 0.068 0.000 1.153 204 T CB -0.496 68.414 68.868 0.071 0.000 0.863 204 T HN 0.349 nan 8.240 nan 0.000 0.428 205 Y N 1.632 121.946 120.300 0.023 0.000 2.151 205 Y HA -0.169 4.378 4.550 -0.006 0.000 0.284 205 Y C 2.066 177.974 175.900 0.013 0.000 1.166 205 Y CA 0.843 58.969 58.100 0.043 0.000 1.163 205 Y CB -0.640 37.873 38.460 0.090 0.000 0.974 205 Y HN 0.199 nan 8.280 nan 0.000 0.511 206 I N 0.292 120.857 120.570 -0.008 0.000 2.151 206 I HA -0.419 3.750 4.170 -0.002 0.000 0.243 206 I C 1.986 177.990 176.117 -0.188 0.000 1.080 206 I CA 1.698 62.922 61.300 -0.127 0.000 1.339 206 I CB -0.463 37.566 38.000 0.048 0.000 1.039 206 I HN 0.342 nan 8.210 nan 0.000 0.409 207 N N 0.690 119.331 118.700 -0.097 0.000 2.142 207 N HA -0.221 4.518 4.740 -0.002 0.000 0.186 207 N C 1.805 177.242 175.510 -0.122 0.000 1.023 207 N CA 1.483 54.481 53.050 -0.086 0.000 0.852 207 N CB -0.456 38.011 38.487 -0.034 0.000 0.998 207 N HN 0.541 nan 8.380 nan 0.000 0.424 208 Q N 0.542 120.260 119.800 -0.137 0.000 2.181 208 Q HA -0.117 4.221 4.340 -0.002 0.000 0.205 208 Q C 1.103 176.979 176.000 -0.206 0.000 0.980 208 Q CA 1.280 57.003 55.803 -0.134 0.000 0.862 208 Q CB -0.117 28.568 28.738 -0.089 0.000 0.905 208 Q HN 0.228 nan 8.270 nan 0.000 0.429 209 Q N -0.665 118.932 119.800 -0.340 0.000 2.173 209 Q HA 0.480 4.818 4.340 -0.002 0.000 0.186 209 Q C 0.929 176.779 176.000 -0.249 0.000 1.018 209 Q CA 0.354 55.946 55.803 -0.351 0.000 1.064 209 Q CB 0.668 29.065 28.738 -0.569 0.000 1.130 209 Q HN 0.219 nan 8.270 nan 0.000 0.553 210 G N -0.326 108.339 108.800 -0.226 0.000 2.654 210 G HA2 0.065 4.023 3.960 -0.002 0.000 0.215 210 G HA3 0.065 4.023 3.960 -0.002 0.000 0.215 210 G C -0.670 174.093 174.900 -0.228 0.000 1.310 210 G CA 0.184 45.178 45.100 -0.177 0.000 0.866 210 G HN 0.525 nan 8.290 nan 0.000 0.558 211 L N 0.018 121.048 121.223 -0.320 0.000 3.382 211 L HA -0.228 4.111 4.340 -0.002 0.000 0.517 211 L C 0.278 176.901 176.870 -0.411 0.000 1.002 211 L CA 0.834 55.322 54.840 -0.588 0.000 1.175 211 L CB -1.606 39.940 42.059 -0.855 0.000 0.949 211 L HN 0.741 nan 8.230 nan 0.000 0.667 212 Y N -0.782 119.504 120.300 -0.024 0.000 4.324 212 Y HA -0.344 4.205 4.550 -0.000 0.000 0.224 212 Y C 1.533 177.420 175.900 -0.020 0.000 1.113 212 Y CA 0.800 58.889 58.100 -0.018 0.000 1.887 212 Y CB -0.883 37.569 38.460 -0.013 0.000 1.602 212 Y HN 0.742 nan 8.280 nan 0.000 0.654 213 R N 0.000 120.540 120.500 0.067 0.000 2.786 213 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 213 R CA 0.000 56.120 56.100 0.034 0.000 0.921 213 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535