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 2y5j_1_A DATA FIRST_RESID 3 DATA SEQUENCE TFLPAPLQCG RFELTFERPL VMGILNXXXX XXXXXXXXXA RDDALRRAER DATA SEQUENCE MIAEGADLLD IGXXXXXXXX PPVPLDEELA RVIPLVEALR PLNVPLSIDT DATA SEQUENCE YKPAVMRAAL AAGADLINDI WGFRQPGAID AVRDGNSGLC AMHMLGEPQT DATA SEQUENCE MQVGEPDYGD VVTDVRDFLA ARAQALRDAG VAAERICVDP GFGFGKAVVD DATA SEQUENCE DNYALLAALP DTAPARPDGR AYPILAGMSR KSMLGAVIGG KPPLERVAAS DATA SEQUENCE VAAALCAVER GAAIVRVHDV AATVDALSVW NAVRAAARQR 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.831 174.700 0.218 0.000 1.109 3 T CA 0.000 62.180 62.100 0.133 0.000 1.349 3 T CB 0.000 68.902 68.868 0.057 0.000 0.612 4 F N 3.390 123.383 119.950 0.072 0.000 2.579 4 F HA 0.932 5.467 4.527 0.012 0.000 0.324 4 F C -2.031 173.821 175.800 0.087 0.000 1.058 4 F CA -1.961 56.079 58.000 0.067 0.000 0.944 4 F CB 1.216 40.253 39.000 0.063 0.000 1.245 4 F HN 0.399 nan 8.300 nan 0.000 0.477 5 L N 5.525 126.361 121.223 -0.645 0.000 2.349 5 L HA 0.672 5.018 4.340 0.010 0.000 0.278 5 L C -2.710 173.698 176.870 -0.770 0.000 0.996 5 L CA -2.259 52.303 54.840 -0.464 0.000 0.825 5 L CB 1.179 43.128 42.059 -0.182 0.000 1.243 5 L HN 0.474 nan 8.230 nan 0.000 0.412 6 P HA 0.300 nan 4.420 nan 0.000 0.271 6 P C -0.818 176.494 177.300 0.020 0.000 1.216 6 P CA -0.328 62.643 63.100 -0.214 0.000 0.776 6 P CB 0.693 32.318 31.700 -0.125 0.000 0.881 7 A N 5.126 127.959 122.820 0.021 0.000 2.483 7 A HA 0.340 4.666 4.320 0.010 0.000 0.238 7 A C -1.948 175.808 177.584 0.286 0.000 1.070 7 A CA -0.784 51.307 52.037 0.090 0.000 0.770 7 A CB -1.276 17.735 19.000 0.018 0.000 1.008 7 A HN 0.429 nan 8.150 nan 0.000 0.497 8 P HA 0.329 nan 4.420 nan 0.000 0.272 8 P C -0.889 176.530 177.300 0.198 0.000 1.230 8 P CA -0.196 62.976 63.100 0.120 0.000 0.788 8 P CB 0.594 32.290 31.700 -0.006 0.000 0.949 9 L N 1.373 122.687 121.223 0.152 0.000 2.372 9 L HA 0.390 4.735 4.340 0.010 0.000 0.274 9 L C -0.283 176.643 176.870 0.092 0.000 0.988 9 L CA -0.800 54.155 54.840 0.192 0.000 0.833 9 L CB 1.585 43.844 42.059 0.334 0.000 1.236 9 L HN 0.196 nan 8.230 nan 0.000 0.410 10 Q N 4.208 124.058 119.800 0.084 0.000 2.271 10 Q HA 0.318 4.664 4.340 0.010 0.000 0.273 10 Q C -0.695 175.357 176.000 0.086 0.000 1.051 10 Q CA 0.364 56.205 55.803 0.063 0.000 0.901 10 Q CB 0.735 29.499 28.738 0.044 0.000 1.174 10 Q HN 0.711 nan 8.270 nan 0.000 0.385 11 C N 5.454 124.816 119.300 0.102 0.000 3.287 11 C HA 0.806 5.272 4.460 0.010 0.000 0.260 11 C C 0.752 175.827 174.990 0.143 0.000 1.133 11 C CA 0.551 59.647 59.018 0.130 0.000 1.402 11 C CB -0.889 26.944 27.740 0.155 0.000 1.832 11 C HN 1.199 nan 8.230 nan 0.000 0.509 12 G N 5.334 114.176 108.800 0.071 0.000 2.536 12 G HA2 -0.299 3.666 3.960 0.010 0.000 0.280 12 G HA3 -0.299 3.666 3.960 0.010 0.000 0.280 12 G C 0.923 175.778 174.900 -0.074 0.000 1.152 12 G CA 0.555 45.669 45.100 0.023 0.000 0.970 12 G HN 0.792 nan 8.290 nan 0.000 0.549 13 R N -0.190 120.168 120.500 -0.237 0.000 2.241 13 R HA 0.131 4.477 4.340 0.010 0.000 0.224 13 R C 0.266 176.171 176.300 -0.658 0.000 1.101 13 R CA 1.041 56.787 56.100 -0.591 0.000 0.995 13 R CB -0.163 29.501 30.300 -1.059 0.000 0.870 13 R HN 0.253 nan 8.270 nan 0.000 0.463 14 F N -0.013 119.933 119.950 -0.006 0.000 2.507 14 F HA 0.305 4.837 4.527 0.010 0.000 0.325 14 F C -0.161 175.622 175.800 -0.029 0.000 1.116 14 F CA -1.193 56.796 58.000 -0.018 0.000 0.930 14 F CB 1.671 40.661 39.000 -0.016 0.000 1.146 14 F HN -0.301 nan 8.300 nan 0.000 0.447 15 E N 3.425 123.701 120.200 0.126 0.000 2.115 15 E HA 0.494 4.850 4.350 0.010 0.000 0.282 15 E C -1.069 175.524 176.600 -0.011 0.000 0.987 15 E CA -0.228 56.195 56.400 0.038 0.000 0.797 15 E CB 0.982 30.686 29.700 0.006 0.000 1.086 15 E HN 0.469 nan 8.360 nan 0.000 0.397 16 L N 2.779 123.948 121.223 -0.091 0.000 2.329 16 L HA 0.524 4.870 4.340 0.010 0.000 0.279 16 L C 0.008 176.561 176.870 -0.527 0.000 1.014 16 L CA -0.586 54.093 54.840 -0.269 0.000 0.814 16 L CB 2.075 43.983 42.059 -0.252 0.000 1.257 16 L HN 0.430 nan 8.230 nan 0.000 0.424 17 T N 1.423 115.616 114.554 -0.601 0.000 2.893 17 T HA 0.562 4.918 4.350 0.010 0.000 0.291 17 T C -0.698 173.620 174.700 -0.637 0.000 1.028 17 T CA -0.278 61.488 62.100 -0.555 0.000 0.995 17 T CB 0.793 69.528 68.868 -0.221 0.000 1.051 17 T HN 0.274 nan 8.240 nan 0.000 0.470 18 F N 2.841 122.796 119.950 0.008 0.000 2.942 18 F HA 0.397 4.930 4.527 0.011 0.000 0.324 18 F C 1.409 177.228 175.800 0.032 0.000 1.265 18 F CA -0.756 57.258 58.000 0.023 0.000 1.255 18 F CB 0.290 39.305 39.000 0.025 0.000 1.048 18 F HN 0.584 nan 8.300 nan 0.000 0.512 19 E N 1.130 121.399 120.200 0.115 0.000 2.118 19 E HA -0.162 4.194 4.350 0.010 0.000 0.195 19 E C 0.897 177.586 176.600 0.149 0.000 0.992 19 E CA 1.131 57.590 56.400 0.099 0.000 0.804 19 E CB 0.056 29.784 29.700 0.047 0.000 0.741 19 E HN 0.488 nan 8.360 nan 0.000 0.458 20 R N -0.081 120.520 120.500 0.168 0.000 2.740 20 R HA 0.488 4.834 4.340 0.010 0.000 0.282 20 R C -2.725 173.724 176.300 0.249 0.000 0.969 20 R CA -2.144 54.085 56.100 0.216 0.000 0.918 20 R CB 1.139 31.542 30.300 0.171 0.000 1.175 20 R HN -0.225 nan 8.270 nan 0.000 0.464 21 P HA 0.131 nan 4.420 nan 0.000 0.274 21 P C -0.610 176.785 177.300 0.158 0.000 1.237 21 P CA -0.345 62.866 63.100 0.185 0.000 0.793 21 P CB 0.835 32.556 31.700 0.035 0.000 0.977 22 L N 0.718 122.048 121.223 0.178 0.000 2.334 22 L HA 0.494 4.840 4.340 0.010 0.000 0.270 22 L C -0.000 176.905 176.870 0.059 0.000 1.018 22 L CA -1.329 53.588 54.840 0.128 0.000 0.811 22 L CB 1.732 43.900 42.059 0.181 0.000 1.271 22 L HN 0.054 nan 8.230 nan 0.000 0.443 23 V N 2.416 122.348 119.914 0.031 0.000 2.370 23 V HA 0.306 4.432 4.120 0.010 0.000 0.283 23 V C 0.082 176.175 176.094 -0.002 0.000 1.023 23 V CA -0.333 61.970 62.300 0.006 0.000 0.857 23 V CB 1.572 33.395 31.823 -0.000 0.000 0.985 23 V HN 0.708 nan 8.190 nan 0.000 0.443 24 M N 4.844 124.439 119.600 -0.009 0.000 2.069 24 M HA 0.530 5.016 4.480 0.010 0.000 0.349 24 M C 0.556 176.833 176.300 -0.037 0.000 1.194 24 M CA -0.271 55.018 55.300 -0.017 0.000 1.081 24 M CB 0.365 32.958 32.600 -0.010 0.000 1.500 24 M HN 0.790 nan 8.290 nan 0.000 0.438 25 G N 5.886 114.667 108.800 -0.032 0.000 2.403 25 G HA2 0.433 4.399 3.960 0.010 0.000 0.259 25 G HA3 0.433 4.399 3.960 0.010 0.000 0.259 25 G C -0.431 174.440 174.900 -0.049 0.000 1.244 25 G CA -0.641 44.436 45.100 -0.037 0.000 0.849 25 G HN 0.824 nan 8.290 nan 0.000 0.532 26 I N 2.685 123.205 120.570 -0.084 0.000 2.312 26 I HA 0.120 4.296 4.170 0.010 0.000 0.291 26 I C 1.017 177.127 176.117 -0.012 0.000 1.031 26 I CA -0.533 60.713 61.300 -0.090 0.000 1.293 26 I CB 1.690 39.532 38.000 -0.263 0.000 1.403 26 I HN 0.457 nan 8.210 nan 0.000 0.484 27 L N 6.949 128.177 121.223 0.008 0.000 2.062 27 L HA 0.106 4.452 4.340 0.010 0.000 0.202 27 L C 1.400 178.297 176.870 0.044 0.000 1.079 27 L CA 1.297 56.152 54.840 0.026 0.000 0.755 27 L CB -0.203 41.868 42.059 0.020 0.000 0.913 27 L HN 0.586 nan 8.230 nan 0.000 0.445 43 R N 0.737 121.244 120.500 0.012 0.000 2.119 43 R HA 0.040 4.386 4.340 0.010 0.000 0.222 43 R C 1.192 177.499 176.300 0.013 0.000 1.088 43 R CA 1.669 57.776 56.100 0.012 0.000 0.984 43 R CB 0.069 30.375 30.300 0.011 0.000 0.884 43 R HN 0.770 nan 8.270 nan 0.000 0.447 44 D N -0.019 120.388 120.400 0.012 0.000 2.183 44 D HA -0.094 4.551 4.640 0.010 0.000 0.205 44 D C 1.203 177.511 176.300 0.012 0.000 0.962 44 D CA 0.753 54.760 54.000 0.011 0.000 0.849 44 D CB -0.109 40.697 40.800 0.010 0.000 0.978 44 D HN -0.032 nan 8.370 nan 0.000 0.488 45 D N -0.257 120.151 120.400 0.012 0.000 2.204 45 D HA -0.223 4.423 4.640 0.010 0.000 0.189 45 D C 1.677 177.986 176.300 0.015 0.000 1.006 45 D CA 2.269 56.277 54.000 0.013 0.000 0.855 45 D CB -0.195 40.613 40.800 0.014 0.000 0.946 45 D HN 0.245 nan 8.370 nan 0.000 0.448 46 A N -0.197 122.633 122.820 0.016 0.000 2.123 46 A HA 0.057 4.382 4.320 0.010 0.000 0.214 46 A C 2.102 179.696 177.584 0.017 0.000 1.152 46 A CA 0.274 52.322 52.037 0.018 0.000 0.728 46 A CB -0.448 18.564 19.000 0.020 0.000 0.814 46 A HN 0.394 nan 8.150 nan 0.000 0.464 47 L N 0.400 121.633 121.223 0.015 0.000 1.970 47 L HA -0.215 4.130 4.340 0.010 0.000 0.212 47 L C 2.491 179.370 176.870 0.015 0.000 1.071 47 L CA 2.581 57.430 54.840 0.015 0.000 0.751 47 L CB -0.387 41.680 42.059 0.014 0.000 0.889 47 L HN 0.578 nan 8.230 nan 0.000 0.432 48 R N -1.005 119.503 120.500 0.014 0.000 2.276 48 R HA 0.034 4.379 4.340 0.010 0.000 0.196 48 R C 2.067 178.375 176.300 0.013 0.000 0.961 48 R CA 0.165 56.273 56.100 0.013 0.000 1.024 48 R CB -0.420 29.887 30.300 0.012 0.000 0.940 48 R HN 0.294 nan 8.270 nan 0.000 0.480 49 R N 0.985 121.494 120.500 0.015 0.000 2.159 49 R HA -0.049 4.297 4.340 0.010 0.000 0.237 49 R C 1.907 178.217 176.300 0.016 0.000 1.131 49 R CA 1.537 57.647 56.100 0.017 0.000 0.982 49 R CB -0.251 30.061 30.300 0.020 0.000 0.868 49 R HN 0.353 nan 8.270 nan 0.000 0.453 50 A N 0.588 123.416 122.820 0.015 0.000 2.132 50 A HA -0.037 4.289 4.320 0.010 0.000 0.213 50 A C 1.635 179.225 177.584 0.010 0.000 1.154 50 A CA 0.477 52.522 52.037 0.012 0.000 0.753 50 A CB 0.100 19.108 19.000 0.014 0.000 0.826 50 A HN 0.247 nan 8.150 nan 0.000 0.469 51 E N -0.570 119.636 120.200 0.011 0.000 2.112 51 E HA -0.118 4.238 4.350 0.010 0.000 0.190 51 E C 2.176 178.782 176.600 0.009 0.000 0.979 51 E CA 0.573 56.979 56.400 0.010 0.000 0.814 51 E CB -0.066 29.641 29.700 0.011 0.000 0.762 51 E HN 0.351 nan 8.360 nan 0.000 0.460 52 R N 1.214 121.720 120.500 0.010 0.000 2.083 52 R HA -0.092 4.254 4.340 0.010 0.000 0.237 52 R C 2.099 178.404 176.300 0.009 0.000 1.137 52 R CA 1.674 57.780 56.100 0.010 0.000 0.951 52 R CB -0.393 29.914 30.300 0.012 0.000 0.851 52 R HN 0.165 nan 8.270 nan 0.000 0.434 53 M N -0.508 119.097 119.600 0.009 0.000 2.080 53 M HA -0.171 4.314 4.480 0.010 0.000 0.260 53 M C 2.213 178.513 176.300 0.001 0.000 1.068 53 M CA 1.754 57.058 55.300 0.006 0.000 1.109 53 M CB -0.413 32.190 32.600 0.005 0.000 1.342 53 M HN 0.131 nan 8.290 nan 0.000 0.405 54 I N 0.119 120.688 120.570 -0.002 0.000 2.264 54 I HA -0.274 3.902 4.170 0.010 0.000 0.248 54 I C 2.698 178.814 176.117 -0.002 0.000 1.111 54 I CA 1.306 62.602 61.300 -0.006 0.000 1.382 54 I CB -0.655 37.341 38.000 -0.007 0.000 1.060 54 I HN 0.266 nan 8.210 nan 0.000 0.418 55 A N 0.460 123.281 122.820 0.003 0.000 1.872 55 A HA -0.183 4.142 4.320 0.010 0.000 0.214 55 A C 2.139 179.727 177.584 0.006 0.000 1.187 55 A CA 1.276 53.316 52.037 0.005 0.000 0.614 55 A CB -0.588 18.416 19.000 0.007 0.000 0.826 55 A HN 0.401 nan 8.150 nan 0.000 0.442 56 E N -1.426 118.778 120.200 0.007 0.000 2.448 56 E HA 0.014 4.370 4.350 0.010 0.000 0.203 56 E C 1.156 177.761 176.600 0.008 0.000 1.046 56 E CA 0.488 56.893 56.400 0.009 0.000 0.871 56 E CB -0.241 29.465 29.700 0.010 0.000 0.790 56 E HN 0.819 nan 8.360 nan 0.000 0.545 57 G N 0.146 108.948 108.800 0.004 0.000 2.184 57 G HA2 -0.243 3.723 3.960 0.010 0.000 0.206 57 G HA3 -0.243 3.723 3.960 0.010 0.000 0.206 57 G C 0.315 175.213 174.900 -0.002 0.000 0.995 57 G CA -0.180 44.922 45.100 0.003 0.000 0.651 57 G HN 0.458 nan 8.290 nan 0.000 0.511 58 A N 0.433 123.249 122.820 -0.007 0.000 2.546 58 A HA 0.472 4.798 4.320 0.010 0.000 0.243 58 A C 1.073 178.640 177.584 -0.029 0.000 1.063 58 A CA 1.126 53.154 52.037 -0.014 0.000 0.757 58 A CB 0.202 19.194 19.000 -0.014 0.000 0.991 58 A HN 0.301 nan 8.150 nan 0.000 0.503 59 D N 1.064 121.444 120.400 -0.033 0.000 2.392 59 D HA 0.253 4.899 4.640 0.010 0.000 0.206 59 D C -0.289 175.952 176.300 -0.098 0.000 1.046 59 D CA 0.765 54.727 54.000 -0.063 0.000 0.865 59 D CB 0.291 41.068 40.800 -0.039 0.000 0.969 59 D HN 0.423 nan 8.370 nan 0.000 0.509 60 L N 0.073 121.259 121.223 -0.061 0.000 2.479 60 L HA 0.443 4.788 4.340 0.010 0.000 0.255 60 L C -1.113 175.739 176.870 -0.030 0.000 1.026 60 L CA -0.638 54.169 54.840 -0.056 0.000 0.842 60 L CB 2.522 44.566 42.059 -0.024 0.000 1.444 60 L HN -0.279 nan 8.230 nan 0.000 0.409 61 L N 0.843 122.057 121.223 -0.017 0.000 2.385 61 L HA 0.506 4.852 4.340 0.010 0.000 0.273 61 L C -1.390 175.482 176.870 0.004 0.000 0.990 61 L CA -0.450 54.387 54.840 -0.006 0.000 0.821 61 L CB 2.117 44.177 42.059 0.001 0.000 1.279 61 L HN 0.529 nan 8.230 nan 0.000 0.412 62 D N 3.822 124.221 120.400 -0.002 0.000 2.454 62 D HA 0.360 5.005 4.640 0.010 0.000 0.225 62 D C -0.439 175.866 176.300 0.008 0.000 1.081 62 D CA -0.209 53.792 54.000 0.002 0.000 0.864 62 D CB 0.777 41.568 40.800 -0.015 0.000 1.040 62 D HN 0.284 nan 8.370 nan 0.000 0.517 63 I N 3.878 124.459 120.570 0.017 0.000 2.294 63 I HA 0.354 4.530 4.170 0.010 0.000 0.295 63 I C 1.212 177.341 176.117 0.021 0.000 1.098 63 I CA -0.282 61.030 61.300 0.020 0.000 1.277 63 I CB 0.855 38.869 38.000 0.023 0.000 1.434 63 I HN 0.346 nan 8.210 nan 0.000 0.498 74 P HA 0.837 nan 4.420 nan 0.000 0.330 74 P C -1.397 175.938 177.300 0.060 0.000 1.274 74 P CA -0.752 62.404 63.100 0.094 0.000 0.802 74 P CB 0.568 32.360 31.700 0.153 0.000 1.384 75 V N -3.736 116.204 119.914 0.044 0.000 2.680 75 V HA 0.556 4.682 4.120 0.010 0.000 0.309 75 V C -2.674 173.424 176.094 0.007 0.000 1.052 75 V CA -2.359 59.954 62.300 0.021 0.000 0.908 75 V CB 0.738 32.568 31.823 0.013 0.000 1.001 75 V HN 0.366 nan 8.190 nan 0.000 0.431 76 P HA 0.073 nan 4.420 nan 0.000 0.261 76 P C 0.740 178.034 177.300 -0.010 0.000 1.173 76 P CA 0.030 63.130 63.100 -0.000 0.000 0.760 76 P CB 0.621 32.322 31.700 0.002 0.000 0.783 77 L N 3.664 124.878 121.223 -0.015 0.000 2.013 77 L HA -0.258 4.088 4.340 0.010 0.000 0.212 77 L C 1.920 178.780 176.870 -0.016 0.000 1.073 77 L CA 2.118 56.944 54.840 -0.023 0.000 0.753 77 L CB -1.000 41.045 42.059 -0.022 0.000 0.890 77 L HN 0.400 nan 8.230 nan 0.000 0.432 78 D N -0.806 119.588 120.400 -0.009 0.000 2.200 78 D HA -0.272 4.374 4.640 0.010 0.000 0.192 78 D C 1.982 178.279 176.300 -0.004 0.000 1.008 78 D CA 2.093 56.090 54.000 -0.005 0.000 0.872 78 D CB 0.024 40.823 40.800 -0.003 0.000 0.923 78 D HN 0.585 nan 8.370 nan 0.000 0.447 79 E N -0.438 119.759 120.200 -0.004 0.000 2.042 79 E HA -0.098 4.258 4.350 0.010 0.000 0.189 79 E C 2.139 178.736 176.600 -0.005 0.000 0.974 79 E CA 0.414 56.813 56.400 -0.002 0.000 0.806 79 E CB -0.230 29.471 29.700 0.002 0.000 0.769 79 E HN 0.412 nan 8.360 nan 0.000 0.451 80 E N 1.118 121.310 120.200 -0.012 0.000 2.130 80 E HA -0.214 4.141 4.350 0.010 0.000 0.196 80 E C 2.129 178.719 176.600 -0.016 0.000 0.998 80 E CA 0.882 57.270 56.400 -0.019 0.000 0.806 80 E CB 0.009 29.684 29.700 -0.042 0.000 0.738 80 E HN 0.170 nan 8.360 nan 0.000 0.459 81 L N -0.169 121.045 121.223 -0.015 0.000 2.109 81 L HA -0.087 4.259 4.340 0.010 0.000 0.207 81 L C 2.618 179.486 176.870 -0.003 0.000 1.086 81 L CA 0.793 55.627 54.840 -0.010 0.000 0.760 81 L CB -0.413 41.640 42.059 -0.010 0.000 0.910 81 L HN 0.188 nan 8.230 nan 0.000 0.437 82 A N 0.326 123.145 122.820 -0.002 0.000 1.933 82 A HA -0.239 4.086 4.320 0.010 0.000 0.218 82 A C 2.449 180.035 177.584 0.004 0.000 1.175 82 A CA 1.872 53.910 52.037 0.002 0.000 0.628 82 A CB -0.515 18.486 19.000 0.002 0.000 0.814 82 A HN 0.415 nan 8.150 nan 0.000 0.444 83 R N -0.891 119.611 120.500 0.003 0.000 2.223 83 R HA 0.113 4.459 4.340 0.010 0.000 0.198 83 R C 1.142 177.446 176.300 0.008 0.000 0.984 83 R CA 1.223 57.327 56.100 0.006 0.000 1.018 83 R CB 0.055 30.360 30.300 0.008 0.000 0.945 83 R HN 0.306 nan 8.270 nan 0.000 0.479 84 V N 0.629 120.546 119.914 0.004 0.000 2.690 84 V HA -0.034 4.092 4.120 0.010 0.000 0.240 84 V C 2.251 178.350 176.094 0.009 0.000 1.078 84 V CA 0.366 62.669 62.300 0.006 0.000 1.102 84 V CB 0.044 31.867 31.823 0.001 0.000 0.800 84 V HN 0.162 nan 8.190 nan 0.000 0.479 85 I N 0.897 121.471 120.570 0.007 0.000 2.226 85 I HA -0.111 4.065 4.170 0.010 0.000 0.245 85 I C -0.054 176.069 176.117 0.011 0.000 1.100 85 I CA 1.848 63.154 61.300 0.009 0.000 1.374 85 I CB -2.383 35.620 38.000 0.006 0.000 1.057 85 I HN 0.329 nan 8.210 nan 0.000 0.413 86 P HA -0.117 nan 4.420 nan 0.000 0.215 86 P C 2.294 179.603 177.300 0.014 0.000 1.157 86 P CA 1.159 64.266 63.100 0.011 0.000 0.863 86 P CB 0.003 31.709 31.700 0.010 0.000 0.787 87 L N -0.919 120.313 121.223 0.015 0.000 2.021 87 L HA -0.213 4.133 4.340 0.010 0.000 0.215 87 L C 2.328 179.212 176.870 0.023 0.000 1.074 87 L CA 1.579 56.430 54.840 0.019 0.000 0.760 87 L CB -1.130 40.941 42.059 0.018 0.000 0.889 87 L HN -0.123 nan 8.230 nan 0.000 0.433 88 V N -0.459 119.469 119.914 0.023 0.000 2.407 88 V HA -0.281 3.845 4.120 0.010 0.000 0.248 88 V C 2.243 178.354 176.094 0.028 0.000 1.055 88 V CA 2.006 64.323 62.300 0.029 0.000 1.049 88 V CB -0.536 31.304 31.823 0.029 0.000 0.662 88 V HN 0.490 nan 8.190 nan 0.000 0.455 89 E N 0.435 120.648 120.200 0.022 0.000 2.112 89 E HA 0.001 4.357 4.350 0.010 0.000 0.190 89 E C 2.314 178.926 176.600 0.021 0.000 0.979 89 E CA 1.005 57.417 56.400 0.020 0.000 0.814 89 E CB -0.411 29.297 29.700 0.014 0.000 0.762 89 E HN 0.554 nan 8.360 nan 0.000 0.460 90 A N 0.902 123.734 122.820 0.020 0.000 1.978 90 A HA -0.144 4.182 4.320 0.010 0.000 0.220 90 A C 1.952 179.550 177.584 0.024 0.000 1.170 90 A CA 1.220 53.269 52.037 0.020 0.000 0.636 90 A CB -0.327 18.684 19.000 0.018 0.000 0.810 90 A HN 0.186 nan 8.150 nan 0.000 0.448 91 L N -2.568 118.673 121.223 0.029 0.000 2.766 91 L HA 0.223 4.569 4.340 0.010 0.000 0.242 91 L C 2.184 179.083 176.870 0.048 0.000 1.136 91 L CA -0.153 54.708 54.840 0.035 0.000 0.933 91 L CB -0.137 41.942 42.059 0.034 0.000 1.241 91 L HN 0.254 nan 8.230 nan 0.000 0.522 92 R N 1.354 121.881 120.500 0.047 0.000 2.117 92 R HA -0.155 4.191 4.340 0.010 0.000 0.243 92 R C -0.600 175.738 176.300 0.063 0.000 1.143 92 R CA 1.732 57.867 56.100 0.057 0.000 0.968 92 R CB -0.731 29.591 30.300 0.038 0.000 0.863 92 R HN 0.320 nan 8.270 nan 0.000 0.444 93 P HA 0.018 nan 4.420 nan 0.000 0.245 93 P C 0.906 178.239 177.300 0.056 0.000 1.203 93 P CA 0.547 63.675 63.100 0.046 0.000 0.792 93 P CB 0.061 31.780 31.700 0.031 0.000 0.997 94 L N -0.845 120.411 121.223 0.056 0.000 2.263 94 L HA -0.158 4.188 4.340 0.010 0.000 0.216 94 L C 0.487 177.404 176.870 0.080 0.000 1.111 94 L CA 0.945 55.817 54.840 0.053 0.000 0.773 94 L CB -1.369 40.714 42.059 0.039 0.000 0.906 94 L HN 0.079 nan 8.230 nan 0.000 0.439 95 N N -1.005 117.777 118.700 0.136 0.000 2.740 95 N HA -0.182 4.563 4.740 0.010 0.000 0.248 95 N C -0.612 175.026 175.510 0.213 0.000 1.062 95 N CA 0.731 53.941 53.050 0.267 0.000 0.704 95 N CB -0.595 38.022 38.487 0.217 0.000 0.968 95 N HN 0.171 nan 8.380 nan 0.000 0.547 96 V N -0.220 119.729 119.914 0.058 0.000 2.628 96 V HA 0.737 4.863 4.120 0.010 0.000 0.306 96 V C -2.162 173.799 176.094 -0.220 0.000 1.045 96 V CA -2.045 60.103 62.300 -0.253 0.000 0.905 96 V CB 1.730 33.462 31.823 -0.152 0.000 0.997 96 V HN -0.008 nan 8.190 nan 0.000 0.436 97 P HA 0.071 nan 4.420 nan 0.000 0.259 97 P C -0.995 176.317 177.300 0.020 0.000 1.163 97 P CA 0.795 63.831 63.100 -0.107 0.000 0.760 97 P CB 0.013 31.601 31.700 -0.187 0.000 0.762 98 L N 2.550 123.839 121.223 0.111 0.000 2.333 98 L HA 0.519 4.865 4.340 0.010 0.000 0.280 98 L C 0.519 177.434 176.870 0.076 0.000 1.004 98 L CA -0.469 54.418 54.840 0.078 0.000 0.820 98 L CB 1.865 43.976 42.059 0.087 0.000 1.247 98 L HN 0.299 nan 8.230 nan 0.000 0.416 99 S N 4.395 120.128 115.700 0.054 0.000 2.536 99 S HA 0.732 5.208 4.470 0.010 0.000 0.298 99 S C -0.740 173.888 174.600 0.046 0.000 1.083 99 S CA -0.723 57.511 58.200 0.057 0.000 0.995 99 S CB 1.331 64.561 63.200 0.050 0.000 1.058 99 S HN 0.401 nan 8.310 nan 0.000 0.488 100 I N 3.385 123.986 120.570 0.051 0.000 2.378 100 I HA 0.373 4.549 4.170 0.010 0.000 0.291 100 I C -0.538 175.596 176.117 0.028 0.000 0.992 100 I CA -0.597 60.725 61.300 0.038 0.000 1.154 100 I CB 1.337 39.361 38.000 0.039 0.000 1.315 100 I HN 0.698 nan 8.210 nan 0.000 0.448 101 D N 4.438 124.848 120.400 0.017 0.000 2.479 101 D HA 0.396 5.042 4.640 0.010 0.000 0.218 101 D C -0.483 175.821 176.300 0.007 0.000 1.131 101 D CA 0.277 54.285 54.000 0.013 0.000 0.916 101 D CB 0.579 41.393 40.800 0.023 0.000 1.022 101 D HN 0.628 nan 8.370 nan 0.000 0.515 102 T N 1.993 116.543 114.554 -0.006 0.000 2.885 102 T HA 0.272 4.627 4.350 0.010 0.000 0.322 102 T C -0.321 174.370 174.700 -0.014 0.000 1.387 102 T CA -0.610 61.450 62.100 -0.066 0.000 1.041 102 T CB 0.518 69.324 68.868 -0.103 0.000 1.287 102 T HN 0.264 nan 8.240 nan 0.000 0.491 103 Y N 0.988 121.300 120.300 0.020 0.000 2.426 103 Y HA 0.540 5.096 4.550 0.011 0.000 0.249 103 Y C 0.586 176.502 175.900 0.027 0.000 1.103 103 Y CA -0.631 57.492 58.100 0.037 0.000 1.256 103 Y CB -0.034 38.562 38.460 0.227 0.000 1.208 103 Y HN 0.314 nan 8.280 nan 0.000 0.519 104 K N 3.371 123.590 120.400 -0.301 0.000 2.336 104 K HA 0.106 4.432 4.320 0.010 0.000 0.290 104 K C -2.227 174.344 176.600 -0.048 0.000 1.067 104 K CA -1.298 54.889 56.287 -0.166 0.000 0.962 104 K CB 0.598 32.951 32.500 -0.245 0.000 1.008 104 K HN 0.076 nan 8.250 nan 0.000 0.467 105 P HA -0.328 nan 4.420 nan 0.000 0.220 105 P C 1.167 178.474 177.300 0.012 0.000 1.155 105 P CA 1.722 64.842 63.100 0.034 0.000 0.880 105 P CB 0.189 31.913 31.700 0.039 0.000 0.790 106 A N -0.972 121.844 122.820 -0.008 0.000 1.908 106 A HA -0.181 4.145 4.320 0.010 0.000 0.218 106 A C 2.322 179.898 177.584 -0.013 0.000 1.181 106 A CA 2.046 54.077 52.037 -0.010 0.000 0.627 106 A CB -1.694 17.296 19.000 -0.017 0.000 0.818 106 A HN 0.071 nan 8.150 nan 0.000 0.445 107 V N 0.124 120.019 119.914 -0.031 0.000 2.343 107 V HA -0.331 3.795 4.120 0.010 0.000 0.247 107 V C 2.640 178.731 176.094 -0.005 0.000 1.051 107 V CA 2.251 64.531 62.300 -0.032 0.000 1.036 107 V CB -0.850 30.930 31.823 -0.072 0.000 0.654 107 V HN 0.587 nan 8.190 nan 0.000 0.451 108 M N -0.415 119.193 119.600 0.013 0.000 2.132 108 M HA -0.170 4.316 4.480 0.010 0.000 0.263 108 M C 2.448 178.773 176.300 0.042 0.000 1.065 108 M CA 1.882 57.211 55.300 0.048 0.000 1.122 108 M CB -0.596 32.062 32.600 0.096 0.000 1.365 108 M HN 0.201 nan 8.290 nan 0.000 0.411 109 R N 0.863 121.381 120.500 0.030 0.000 2.073 109 R HA -0.134 4.212 4.340 0.010 0.000 0.234 109 R C 2.256 178.565 176.300 0.016 0.000 1.134 109 R CA 1.814 57.927 56.100 0.022 0.000 0.952 109 R CB -0.288 30.021 30.300 0.016 0.000 0.850 109 R HN 0.352 nan 8.270 nan 0.000 0.433 110 A N 0.598 123.425 122.820 0.011 0.000 1.873 110 A HA -0.066 4.260 4.320 0.010 0.000 0.215 110 A C 2.372 179.963 177.584 0.012 0.000 1.186 110 A CA 1.644 53.686 52.037 0.008 0.000 0.616 110 A CB -0.886 18.115 19.000 0.002 0.000 0.823 110 A HN 0.549 nan 8.150 nan 0.000 0.442 111 A N -0.372 122.458 122.820 0.016 0.000 1.933 111 A HA -0.017 4.308 4.320 0.010 0.000 0.218 111 A C 2.159 179.759 177.584 0.026 0.000 1.175 111 A CA 1.442 53.492 52.037 0.022 0.000 0.628 111 A CB -0.591 18.424 19.000 0.026 0.000 0.814 111 A HN 0.470 nan 8.150 nan 0.000 0.444 112 L N -0.930 120.311 121.223 0.029 0.000 2.083 112 L HA -0.187 4.159 4.340 0.010 0.000 0.209 112 L C 3.047 179.927 176.870 0.017 0.000 1.083 112 L CA 0.994 55.851 54.840 0.027 0.000 0.752 112 L CB -0.470 41.605 42.059 0.027 0.000 0.899 112 L HN 0.456 nan 8.230 nan 0.000 0.433 113 A N -0.070 122.757 122.820 0.013 0.000 1.929 113 A HA -0.037 4.289 4.320 0.010 0.000 0.216 113 A C 2.321 179.910 177.584 0.008 0.000 1.176 113 A CA 1.297 53.339 52.037 0.008 0.000 0.628 113 A CB -0.513 18.491 19.000 0.006 0.000 0.816 113 A HN 0.361 nan 8.150 nan 0.000 0.444 114 A N -1.130 121.697 122.820 0.011 0.000 2.255 114 A HA 0.399 4.725 4.320 0.010 0.000 0.206 114 A C 1.543 179.136 177.584 0.015 0.000 1.193 114 A CA 1.050 53.094 52.037 0.012 0.000 0.794 114 A CB -1.271 17.737 19.000 0.014 0.000 0.794 114 A HN 1.938 nan 8.150 nan 0.000 0.481 115 G N -1.465 107.344 108.800 0.015 0.000 2.291 115 G HA2 0.156 4.122 3.960 0.010 0.000 0.271 115 G HA3 0.156 4.122 3.960 0.010 0.000 0.271 115 G C 0.211 175.132 174.900 0.034 0.000 1.099 115 G CA 0.285 45.395 45.100 0.016 0.000 0.919 115 G HN 1.530 nan 8.290 nan 0.000 0.496 116 A N -0.490 122.355 122.820 0.042 0.000 2.322 116 A HA 0.687 5.013 4.320 0.010 0.000 0.269 116 A C 1.027 178.654 177.584 0.073 0.000 1.094 116 A CA 0.218 52.291 52.037 0.061 0.000 0.807 116 A CB 0.581 19.614 19.000 0.056 0.000 1.047 116 A HN 0.283 nan 8.150 nan 0.000 0.487 117 D N -0.068 120.395 120.400 0.105 0.000 2.366 117 D HA 0.164 4.809 4.640 0.010 0.000 0.205 117 D C -0.090 176.281 176.300 0.118 0.000 1.022 117 D CA 0.663 54.739 54.000 0.126 0.000 0.868 117 D CB 0.557 41.496 40.800 0.232 0.000 0.953 117 D HN 0.397 nan 8.370 nan 0.000 0.514 118 L N 0.970 122.259 121.223 0.109 0.000 2.549 118 L HA 0.284 4.630 4.340 0.010 0.000 0.259 118 L C -2.048 174.894 176.870 0.119 0.000 0.934 118 L CA -0.595 54.314 54.840 0.115 0.000 0.865 118 L CB 2.415 44.544 42.059 0.117 0.000 1.352 118 L HN -0.322 nan 8.230 nan 0.000 0.410 119 I N 3.916 124.583 120.570 0.162 0.000 2.354 119 I HA 0.364 4.540 4.170 0.010 0.000 0.292 119 I C -0.317 175.916 176.117 0.192 0.000 0.989 119 I CA -0.347 61.068 61.300 0.191 0.000 1.188 119 I CB 1.515 39.703 38.000 0.314 0.000 1.342 119 I HN 0.589 nan 8.210 nan 0.000 0.457 120 N N 4.958 123.705 118.700 0.078 0.000 2.511 120 N HA 0.189 4.935 4.740 0.010 0.000 0.249 120 N C -1.389 174.058 175.510 -0.105 0.000 0.971 120 N CA -0.213 52.839 53.050 0.004 0.000 0.938 120 N CB 1.300 39.790 38.487 0.005 0.000 1.131 120 N HN 0.514 nan 8.380 nan 0.000 0.505 121 D N 3.761 124.002 120.400 -0.264 0.000 2.469 121 D HA 0.168 4.814 4.640 0.010 0.000 0.251 121 D C 1.794 177.888 176.300 -0.342 0.000 1.173 121 D CA -0.653 53.124 54.000 -0.372 0.000 0.882 121 D CB 0.747 41.031 40.800 -0.860 0.000 1.129 121 D HN 0.545 nan 8.370 nan 0.000 0.549 122 I N 0.067 120.450 120.570 -0.312 0.000 2.399 122 I HA -0.097 4.079 4.170 0.010 0.000 0.254 122 I C 0.959 176.705 176.117 -0.618 0.000 1.146 122 I CA 0.999 61.949 61.300 -0.584 0.000 1.412 122 I CB -0.172 37.380 38.000 -0.747 0.000 1.076 122 I HN 0.322 nan 8.210 nan 0.000 0.432 123 W N 1.732 122.870 121.300 -0.270 0.000 3.290 123 W HA 0.375 5.041 4.660 0.010 0.000 0.287 123 W C 1.768 178.218 176.519 -0.115 0.000 1.288 123 W CA 0.611 57.836 57.345 -0.200 0.000 1.725 123 W CB 0.419 29.774 29.460 -0.174 0.000 1.103 123 W HN 0.408 nan 8.180 nan 0.000 0.670 124 G N -0.123 108.651 108.800 -0.044 0.000 2.147 124 G HA2 -0.349 3.617 3.960 0.010 0.000 0.244 124 G HA3 -0.349 3.617 3.960 0.010 0.000 0.244 124 G C 0.173 175.181 174.900 0.180 0.000 1.005 124 G CA -0.281 44.874 45.100 0.093 0.000 0.713 124 G HN 0.296 nan 8.290 nan 0.000 0.515 125 F N -2.256 117.772 119.950 0.130 0.000 3.074 125 F HA -0.248 4.285 4.527 0.009 0.000 0.287 125 F C 1.670 177.519 175.800 0.081 0.000 0.932 125 F CA 1.564 59.619 58.000 0.091 0.000 0.995 125 F CB -1.614 37.408 39.000 0.037 0.000 0.966 125 F HN 0.443 nan 8.300 nan 0.000 0.721 126 R N -0.910 119.711 120.500 0.201 0.000 2.237 126 R HA 0.079 4.424 4.340 0.010 0.000 0.195 126 R C 0.944 177.268 176.300 0.041 0.000 0.956 126 R CA 0.039 56.220 56.100 0.136 0.000 1.029 126 R CB 0.155 30.568 30.300 0.189 0.000 0.972 126 R HN 0.207 nan 8.270 nan 0.000 0.493 127 Q N 1.573 121.384 119.800 0.018 0.000 2.361 127 Q HA 0.094 4.440 4.340 0.010 0.000 0.276 127 Q C -2.294 173.709 176.000 0.005 0.000 1.022 127 Q CA -1.501 54.274 55.803 -0.046 0.000 0.898 127 Q CB 0.160 28.894 28.738 -0.007 0.000 1.246 127 Q HN -0.039 nan 8.270 nan 0.000 0.410 128 P HA -0.000 nan 4.420 nan 0.000 0.263 128 P C 0.617 177.925 177.300 0.013 0.000 1.195 128 P CA 1.085 64.182 63.100 -0.004 0.000 0.762 128 P CB 0.387 32.074 31.700 -0.021 0.000 0.799 129 G N 3.050 111.865 108.800 0.024 0.000 2.217 129 G HA2 -0.342 3.624 3.960 0.010 0.000 0.246 129 G HA3 -0.342 3.624 3.960 0.010 0.000 0.246 129 G C 1.202 176.137 174.900 0.059 0.000 0.990 129 G CA 0.446 45.565 45.100 0.032 0.000 0.627 129 G HN 0.636 nan 8.290 nan 0.000 0.522 130 A N 0.424 123.300 122.820 0.094 0.000 1.877 130 A HA 0.251 4.577 4.320 0.010 0.000 0.216 130 A C 2.351 180.037 177.584 0.169 0.000 1.186 130 A CA 1.904 54.043 52.037 0.170 0.000 0.620 130 A CB -0.397 18.753 19.000 0.249 0.000 0.822 130 A HN 0.787 nan 8.150 nan 0.000 0.443 131 I N -0.344 120.296 120.570 0.117 0.000 2.226 131 I HA -0.262 3.914 4.170 0.010 0.000 0.245 131 I C 2.287 178.403 176.117 -0.002 0.000 1.100 131 I CA 1.999 63.314 61.300 0.025 0.000 1.374 131 I CB -0.415 37.588 38.000 0.004 0.000 1.057 131 I HN 0.490 nan 8.210 nan 0.000 0.413 132 D N 0.997 121.406 120.400 0.016 0.000 2.117 132 D HA -0.179 4.467 4.640 0.010 0.000 0.197 132 D C 2.167 178.472 176.300 0.010 0.000 0.987 132 D CA 1.337 55.341 54.000 0.006 0.000 0.829 132 D CB 0.078 40.883 40.800 0.009 0.000 0.961 132 D HN 0.293 nan 8.370 nan 0.000 0.460 133 A N -0.110 122.728 122.820 0.030 0.000 2.070 133 A HA -0.057 4.269 4.320 0.010 0.000 0.220 133 A C 2.067 179.667 177.584 0.026 0.000 1.159 133 A CA 1.778 53.835 52.037 0.034 0.000 0.656 133 A CB -0.441 18.592 19.000 0.055 0.000 0.800 133 A HN 0.472 nan 8.150 nan 0.000 0.453 134 V N -3.019 116.899 119.914 0.006 0.000 3.432 134 V HA 0.184 4.310 4.120 0.010 0.000 0.298 134 V C 1.462 177.516 176.094 -0.066 0.000 1.464 134 V CA 0.526 62.811 62.300 -0.025 0.000 1.046 134 V CB -0.500 31.285 31.823 -0.064 0.000 0.887 134 V HN 0.576 nan 8.190 nan 0.000 0.441 135 R N 2.142 122.607 120.500 -0.058 0.000 2.235 135 R HA 0.090 4.436 4.340 0.010 0.000 0.213 135 R C 0.310 176.584 176.300 -0.044 0.000 1.059 135 R CA 0.981 57.042 56.100 -0.065 0.000 0.997 135 R CB -0.967 29.302 30.300 -0.052 0.000 0.884 135 R HN 0.711 nan 8.270 nan 0.000 0.462 136 D N 0.130 120.512 120.400 -0.030 0.000 2.313 136 D HA 0.506 5.152 4.640 0.010 0.000 0.247 136 D C 0.714 177.003 176.300 -0.019 0.000 1.094 136 D CA -0.021 53.967 54.000 -0.020 0.000 0.925 136 D CB 0.919 41.711 40.800 -0.013 0.000 1.188 136 D HN 0.260 nan 8.370 nan 0.000 0.430 137 G N 0.802 109.592 108.800 -0.016 0.000 2.632 137 G HA2 -0.288 3.678 3.960 0.010 0.000 0.224 137 G HA3 -0.288 3.678 3.960 0.010 0.000 0.224 137 G C 0.081 174.972 174.900 -0.014 0.000 1.341 137 G CA -0.172 44.919 45.100 -0.014 0.000 0.880 137 G HN 0.652 nan 8.290 nan 0.000 0.566 138 N N 0.243 118.936 118.700 -0.011 0.000 2.220 138 N HA 0.150 4.896 4.740 0.010 0.000 0.195 138 N C 1.377 176.892 175.510 0.008 0.000 1.123 138 N CA 0.570 53.616 53.050 -0.007 0.000 0.874 138 N CB 0.335 38.811 38.487 -0.018 0.000 0.995 138 N HN 0.955 nan 8.380 nan 0.000 0.498 139 S N 0.442 116.149 115.700 0.012 0.000 2.559 139 S HA 0.157 4.633 4.470 0.010 0.000 0.282 139 S C 0.731 175.358 174.600 0.046 0.000 1.336 139 S CA -0.535 57.685 58.200 0.035 0.000 1.037 139 S CB 1.131 64.354 63.200 0.038 0.000 0.853 139 S HN 0.157 nan 8.310 nan 0.000 0.523 140 G N 1.022 109.869 108.800 0.078 0.000 2.444 140 G HA2 0.536 4.502 3.960 0.010 0.000 0.268 140 G HA3 0.536 4.502 3.960 0.010 0.000 0.268 140 G C -0.810 174.147 174.900 0.095 0.000 1.203 140 G CA -0.997 44.158 45.100 0.092 0.000 0.835 140 G HN 0.778 nan 8.290 nan 0.000 0.543 141 L N 1.367 122.639 121.223 0.083 0.000 2.343 141 L HA 0.367 4.713 4.340 0.010 0.000 0.278 141 L C -0.302 176.692 176.870 0.207 0.000 0.996 141 L CA -0.841 54.071 54.840 0.120 0.000 0.831 141 L CB 1.987 43.950 42.059 -0.160 0.000 1.232 141 L HN 0.564 nan 8.230 nan 0.000 0.413 142 C N 3.814 123.290 119.300 0.293 0.000 2.271 142 C HA 0.814 5.279 4.460 0.010 0.000 0.323 142 C C 0.733 175.864 174.990 0.236 0.000 1.245 142 C CA -0.516 58.624 59.018 0.204 0.000 1.548 142 C CB 0.001 27.806 27.740 0.107 0.000 2.214 142 C HN 0.874 nan 8.230 nan 0.000 0.477 143 A N 8.022 130.998 122.820 0.259 0.000 2.309 143 A HA 0.576 4.901 4.320 0.010 0.000 0.290 143 A C -0.139 177.485 177.584 0.066 0.000 1.206 143 A CA -0.239 51.911 52.037 0.189 0.000 0.850 143 A CB 0.333 19.479 19.000 0.243 0.000 1.118 143 A HN 1.025 nan 8.150 nan 0.000 0.523 144 M N 2.978 122.563 119.600 -0.025 0.000 2.409 144 M HA 0.250 4.735 4.480 0.010 0.000 0.329 144 M C -0.198 176.092 176.300 -0.018 0.000 1.180 144 M CA -0.544 54.703 55.300 -0.088 0.000 1.053 144 M CB 1.010 33.447 32.600 -0.272 0.000 1.586 144 M HN 0.905 nan 8.290 nan 0.000 0.461 145 H N 5.362 124.326 119.070 -0.176 0.000 2.580 145 H HA 0.503 5.066 4.556 0.012 0.000 0.322 145 H C -1.741 173.291 175.328 -0.494 0.000 1.082 145 H CA -0.028 55.770 56.048 -0.416 0.000 1.383 145 H CB 1.149 30.684 29.762 -0.377 0.000 1.450 145 H HN 0.839 nan 8.280 nan 0.000 0.505 146 M N 5.547 124.412 119.600 -1.226 0.000 2.413 146 M HA 0.273 4.759 4.480 0.010 0.000 0.287 146 M C -2.289 173.476 176.300 -0.891 0.000 1.186 146 M CA -0.945 53.844 55.300 -0.851 0.000 0.927 146 M CB 1.952 34.051 32.600 -0.835 0.000 1.715 146 M HN 0.434 nan 8.290 nan 0.000 0.478 147 L N 3.986 124.927 121.223 -0.469 0.000 2.257 147 L HA 0.956 5.301 4.340 0.010 0.000 0.290 147 L C -0.158 176.609 176.870 -0.172 0.000 1.044 147 L CA 0.611 55.278 54.840 -0.288 0.000 0.810 147 L CB 1.208 43.196 42.059 -0.118 0.000 1.193 147 L HN 0.879 nan 8.230 nan 0.000 0.425 148 G N 3.137 111.896 108.800 -0.067 0.000 2.368 148 G HA2 0.193 4.159 3.960 0.010 0.000 0.293 148 G HA3 0.193 4.159 3.960 0.010 0.000 0.293 148 G C -1.771 173.293 174.900 0.273 0.000 1.467 148 G CA -0.748 44.433 45.100 0.135 0.000 0.804 148 G HN 0.400 nan 8.290 nan 0.000 0.535 149 E N 1.177 121.524 120.200 0.246 0.000 2.046 149 E HA 0.393 4.749 4.350 0.010 0.000 0.279 149 E C -1.616 174.924 176.600 -0.100 0.000 0.989 149 E CA -2.115 54.340 56.400 0.092 0.000 0.798 149 E CB 1.755 31.473 29.700 0.030 0.000 1.086 149 E HN 0.056 nan 8.360 nan 0.000 0.399 150 P HA -0.209 nan 4.420 nan 0.000 0.215 150 P C 1.179 178.120 177.300 -0.599 0.000 1.153 150 P CA 1.065 63.641 63.100 -0.874 0.000 0.853 150 P CB 0.206 31.644 31.700 -0.436 0.000 0.788 151 Q N -0.401 119.223 119.800 -0.293 0.000 2.061 151 Q HA -0.167 4.179 4.340 0.010 0.000 0.204 151 Q C 1.674 177.563 176.000 -0.185 0.000 0.984 151 Q CA 2.727 58.409 55.803 -0.202 0.000 0.846 151 Q CB -0.493 28.177 28.738 -0.113 0.000 0.902 151 Q HN 0.299 nan 8.270 nan 0.000 0.421 152 T N -2.863 111.603 114.554 -0.147 0.000 3.100 152 T HA 0.146 4.502 4.350 0.010 0.000 0.253 152 T C 0.854 175.502 174.700 -0.087 0.000 1.118 152 T CA 0.530 62.576 62.100 -0.091 0.000 1.058 152 T CB -0.030 68.815 68.868 -0.037 0.000 0.953 152 T HN 0.420 nan 8.240 nan 0.000 0.515 153 M N 0.215 119.703 119.600 -0.187 0.000 2.682 153 M HA -0.189 4.296 4.480 0.010 0.000 0.196 153 M C -0.462 175.966 176.300 0.212 0.000 0.542 153 M CA 0.574 55.855 55.300 -0.032 0.000 0.593 153 M CB -1.901 30.656 32.600 -0.072 0.000 2.183 153 M HN 0.404 nan 8.290 nan 0.000 0.663 154 Q N 0.854 120.745 119.800 0.152 0.000 2.337 154 Q HA 0.499 4.845 4.340 0.010 0.000 0.255 154 Q C 0.160 176.262 176.000 0.170 0.000 0.997 154 Q CA -0.486 55.394 55.803 0.129 0.000 0.925 154 Q CB 1.826 30.603 28.738 0.065 0.000 1.212 154 Q HN 0.311 nan 8.270 nan 0.000 0.436 155 V N 3.471 123.460 119.914 0.126 0.000 2.617 155 V HA 0.174 4.300 4.120 0.010 0.000 0.304 155 V C 0.504 176.611 176.094 0.022 0.000 1.040 155 V CA 0.576 62.901 62.300 0.042 0.000 1.149 155 V CB 0.238 32.062 31.823 0.002 0.000 0.914 155 V HN 0.822 nan 8.190 nan 0.000 0.487 156 G N 5.564 114.363 108.800 -0.001 0.000 2.557 156 G HA2 0.464 4.430 3.960 0.010 0.000 0.292 156 G HA3 0.464 4.430 3.960 0.010 0.000 0.292 156 G C -0.481 174.405 174.900 -0.024 0.000 1.237 156 G CA -0.615 44.477 45.100 -0.014 0.000 0.978 156 G HN 0.765 nan 8.290 nan 0.000 0.498 157 E N 0.288 120.470 120.200 -0.030 0.000 2.277 157 E HA 0.300 4.656 4.350 0.010 0.000 0.274 157 E C -2.112 174.462 176.600 -0.042 0.000 1.022 157 E CA -1.676 54.710 56.400 -0.023 0.000 0.853 157 E CB 0.974 30.664 29.700 -0.018 0.000 1.086 157 E HN 0.129 nan 8.360 nan 0.000 0.397 158 P HA 0.020 nan 4.420 nan 0.000 0.266 158 P C -0.524 176.687 177.300 -0.148 0.000 1.193 158 P CA 0.569 63.683 63.100 0.022 0.000 0.770 158 P CB 0.412 32.218 31.700 0.177 0.000 0.836 159 D N 1.514 121.614 120.400 -0.500 0.000 2.369 159 D HA 0.246 4.892 4.640 0.010 0.000 0.212 159 D C -1.916 173.999 176.300 -0.641 0.000 1.326 159 D CA -0.186 53.579 54.000 -0.392 0.000 0.933 159 D CB 0.048 40.691 40.800 -0.262 0.000 1.516 159 D HN 0.138 nan 8.370 nan 0.000 0.557 160 Y N 0.747 121.052 120.300 0.008 0.000 2.544 160 Y HA 0.581 5.134 4.550 0.005 0.000 0.342 160 Y C 1.127 177.030 175.900 0.005 0.000 1.062 160 Y CA -0.684 57.419 58.100 0.005 0.000 1.023 160 Y CB 2.108 40.562 38.460 -0.011 0.000 1.308 160 Y HN 0.271 nan 8.280 nan 0.000 0.457 161 G N 0.000 108.895 108.800 0.158 0.000 2.751 161 G HA2 -0.089 3.877 3.960 0.010 0.000 0.187 161 G HA3 -0.089 3.877 3.960 0.010 0.000 0.187 161 G C -0.480 174.477 174.900 0.095 0.000 1.733 161 G CA 0.284 45.444 45.100 0.100 0.000 0.898 161 G HN 0.554 nan 8.290 nan 0.000 0.408 162 D N -0.170 120.269 120.400 0.065 0.000 2.325 162 D HA 0.163 4.808 4.640 0.010 0.000 0.251 162 D C 1.311 177.614 176.300 0.006 0.000 1.196 162 D CA -0.302 53.715 54.000 0.029 0.000 0.866 162 D CB 1.547 42.354 40.800 0.012 0.000 1.101 162 D HN -0.032 nan 8.370 nan 0.000 0.476 163 V N 4.477 124.343 119.914 -0.080 0.000 2.594 163 V HA -0.183 3.943 4.120 0.010 0.000 0.253 163 V C 1.838 177.757 176.094 -0.292 0.000 1.069 163 V CA 1.586 63.696 62.300 -0.317 0.000 1.082 163 V CB 0.038 31.499 31.823 -0.603 0.000 0.680 163 V HN 0.563 nan 8.190 nan 0.000 0.469 164 V N -0.247 119.563 119.914 -0.172 0.000 2.323 164 V HA -0.191 3.935 4.120 0.010 0.000 0.244 164 V C 2.576 178.621 176.094 -0.082 0.000 1.041 164 V CA 2.557 64.776 62.300 -0.135 0.000 1.025 164 V CB -1.005 30.767 31.823 -0.085 0.000 0.656 164 V HN 0.601 nan 8.190 nan 0.000 0.451 165 T N -0.129 114.402 114.554 -0.037 0.000 2.708 165 T HA -0.196 4.160 4.350 0.010 0.000 0.266 165 T C 1.669 176.381 174.700 0.019 0.000 1.037 165 T CA 1.801 63.902 62.100 0.002 0.000 1.146 165 T CB -0.398 68.483 68.868 0.020 0.000 0.865 165 T HN 0.451 nan 8.240 nan 0.000 0.435 166 D N 0.705 121.122 120.400 0.029 0.000 2.117 166 D HA -0.057 4.588 4.640 0.010 0.000 0.197 166 D C 2.241 178.579 176.300 0.063 0.000 0.987 166 D CA 0.644 54.702 54.000 0.097 0.000 0.829 166 D CB -0.584 40.354 40.800 0.231 0.000 0.961 166 D HN 0.188 nan 8.370 nan 0.000 0.460 167 V N 0.772 120.603 119.914 -0.138 0.000 2.427 167 V HA -0.200 3.925 4.120 0.010 0.000 0.248 167 V C 2.532 178.629 176.094 0.004 0.000 1.051 167 V CA 1.573 63.710 62.300 -0.271 0.000 1.048 167 V CB -0.380 31.113 31.823 -0.550 0.000 0.666 167 V HN 0.133 nan 8.190 nan 0.000 0.456 168 R N 0.165 120.665 120.500 0.000 0.000 2.062 168 R HA -0.183 4.162 4.340 0.010 0.000 0.231 168 R C 2.078 178.433 176.300 0.092 0.000 1.136 168 R CA 2.139 58.267 56.100 0.047 0.000 0.948 168 R CB -0.483 29.834 30.300 0.029 0.000 0.845 168 R HN 0.443 nan 8.270 nan 0.000 0.430 169 D N 0.171 120.628 120.400 0.097 0.000 2.126 169 D HA -0.242 4.404 4.640 0.010 0.000 0.190 169 D C 1.578 177.966 176.300 0.146 0.000 1.001 169 D CA 1.643 55.708 54.000 0.110 0.000 0.841 169 D CB -0.480 40.386 40.800 0.111 0.000 0.949 169 D HN 0.269 nan 8.370 nan 0.000 0.446 170 F N 0.894 120.889 119.950 0.075 0.000 2.095 170 F HA -0.152 4.379 4.527 0.008 0.000 0.298 170 F C 2.129 177.972 175.800 0.072 0.000 1.104 170 F CA 1.244 59.308 58.000 0.108 0.000 1.232 170 F CB -0.237 38.908 39.000 0.241 0.000 0.987 170 F HN -0.079 nan 8.300 nan 0.000 0.475 171 L N -0.182 121.156 121.223 0.192 0.000 2.217 171 L HA -0.079 4.267 4.340 0.010 0.000 0.211 171 L C 2.748 179.558 176.870 -0.101 0.000 1.107 171 L CA 0.833 55.691 54.840 0.030 0.000 0.783 171 L CB -1.056 41.074 42.059 0.118 0.000 0.919 171 L HN 0.258 nan 8.230 nan 0.000 0.442 172 A N 0.257 123.058 122.820 -0.032 0.000 1.873 172 A HA -0.141 4.185 4.320 0.010 0.000 0.215 172 A C 2.572 180.115 177.584 -0.069 0.000 1.186 172 A CA 1.592 53.620 52.037 -0.014 0.000 0.616 172 A CB -0.708 18.317 19.000 0.042 0.000 0.823 172 A HN 0.357 nan 8.150 nan 0.000 0.442 173 A N -0.192 122.561 122.820 -0.113 0.000 1.908 173 A HA -0.192 4.134 4.320 0.010 0.000 0.218 173 A C 2.187 179.657 177.584 -0.190 0.000 1.181 173 A CA 1.683 53.635 52.037 -0.142 0.000 0.627 173 A CB -0.425 18.480 19.000 -0.158 0.000 0.818 173 A HN 0.423 nan 8.150 nan 0.000 0.445 174 R N -0.321 120.002 120.500 -0.296 0.000 2.090 174 R HA 0.048 4.394 4.340 0.010 0.000 0.228 174 R C 2.381 178.584 176.300 -0.162 0.000 1.110 174 R CA 1.330 57.287 56.100 -0.238 0.000 0.973 174 R CB -1.486 28.642 30.300 -0.288 0.000 0.869 174 R HN 0.510 nan 8.270 nan 0.000 0.440 175 A N 1.338 124.036 122.820 -0.204 0.000 1.940 175 A HA -0.255 4.071 4.320 0.010 0.000 0.219 175 A C 2.258 179.796 177.584 -0.076 0.000 1.176 175 A CA 1.762 53.669 52.037 -0.217 0.000 0.631 175 A CB -0.391 18.380 19.000 -0.382 0.000 0.814 175 A HN 0.253 nan 8.150 nan 0.000 0.446 176 Q N -0.200 119.570 119.800 -0.050 0.000 2.020 176 Q HA -0.027 4.319 4.340 0.010 0.000 0.202 176 Q C 2.159 178.137 176.000 -0.036 0.000 0.982 176 Q CA 2.332 58.123 55.803 -0.019 0.000 0.838 176 Q CB -0.751 27.979 28.738 -0.014 0.000 0.899 176 Q HN 0.539 nan 8.270 nan 0.000 0.423 177 A N 0.353 123.139 122.820 -0.057 0.000 1.915 177 A HA -0.247 4.079 4.320 0.010 0.000 0.220 177 A C 2.182 179.732 177.584 -0.057 0.000 1.198 177 A CA 2.002 54.009 52.037 -0.051 0.000 0.647 177 A CB -1.132 17.837 19.000 -0.053 0.000 0.825 177 A HN 0.472 nan 8.150 nan 0.000 0.456 178 L N -1.430 119.742 121.223 -0.085 0.000 2.046 178 L HA -0.185 4.161 4.340 0.010 0.000 0.208 178 L C 2.871 179.697 176.870 -0.072 0.000 1.077 178 L CA 1.628 56.398 54.840 -0.116 0.000 0.747 178 L CB -0.462 41.481 42.059 -0.192 0.000 0.896 178 L HN 0.330 nan 8.230 nan 0.000 0.432 179 R N -0.212 120.265 120.500 -0.039 0.000 2.115 179 R HA -0.134 4.212 4.340 0.010 0.000 0.230 179 R C 1.622 177.915 176.300 -0.012 0.000 1.111 179 R CA 1.147 57.242 56.100 -0.009 0.000 0.976 179 R CB -0.327 29.990 30.300 0.028 0.000 0.870 179 R HN 0.358 nan 8.270 nan 0.000 0.445 180 D N 0.209 120.599 120.400 -0.018 0.000 2.310 180 D HA -0.061 4.585 4.640 0.010 0.000 0.212 180 D C 1.060 177.349 176.300 -0.019 0.000 0.965 180 D CA 0.828 54.819 54.000 -0.015 0.000 0.879 180 D CB 0.212 41.003 40.800 -0.016 0.000 0.921 180 D HN 0.217 nan 8.370 nan 0.000 0.510 181 A N -0.948 121.855 122.820 -0.028 0.000 2.387 181 A HA 0.540 4.865 4.320 0.010 0.000 0.234 181 A C 1.564 179.130 177.584 -0.030 0.000 1.253 181 A CA 0.677 52.697 52.037 -0.029 0.000 0.894 181 A CB 0.341 19.319 19.000 -0.037 0.000 0.963 181 A HN 0.179 nan 8.150 nan 0.000 0.508 182 G N -1.590 107.194 108.800 -0.026 0.000 2.192 182 G HA2 -0.155 3.811 3.960 0.010 0.000 0.193 182 G HA3 -0.155 3.811 3.960 0.010 0.000 0.193 182 G C 0.097 174.982 174.900 -0.025 0.000 0.999 182 G CA -0.071 45.016 45.100 -0.022 0.000 0.659 182 G HN 0.661 nan 8.290 nan 0.000 0.503 183 V N 2.007 121.900 119.914 -0.036 0.000 2.508 183 V HA 0.598 4.724 4.120 0.010 0.000 0.281 183 V C 1.149 177.238 176.094 -0.008 0.000 1.041 183 V CA 0.078 62.355 62.300 -0.039 0.000 1.016 183 V CB 1.111 32.885 31.823 -0.081 0.000 0.984 183 V HN 1.059 nan 8.190 nan 0.000 0.478 184 A N 4.474 127.296 122.820 0.003 0.000 2.440 184 A HA 0.575 4.901 4.320 0.010 0.000 0.251 184 A C 1.597 179.215 177.584 0.057 0.000 1.089 184 A CA 0.255 52.305 52.037 0.022 0.000 0.779 184 A CB 0.446 19.455 19.000 0.015 0.000 1.022 184 A HN 1.351 nan 8.150 nan 0.000 0.492 185 A N 1.748 124.614 122.820 0.077 0.000 1.997 185 A HA -0.199 4.127 4.320 0.010 0.000 0.221 185 A C 1.735 179.418 177.584 0.165 0.000 1.172 185 A CA 1.959 54.086 52.037 0.150 0.000 0.645 185 A CB -0.419 18.609 19.000 0.047 0.000 0.813 185 A HN 0.917 nan 8.150 nan 0.000 0.454 186 E N -0.268 119.983 120.200 0.085 0.000 2.502 186 E HA -0.061 4.295 4.350 0.010 0.000 0.194 186 E C 1.373 178.040 176.600 0.112 0.000 1.062 186 E CA 0.374 56.826 56.400 0.086 0.000 0.867 186 E CB -0.240 29.485 29.700 0.042 0.000 0.888 186 E HN 0.683 nan 8.360 nan 0.000 0.510 187 R N 0.485 121.047 120.500 0.103 0.000 2.317 187 R HA 0.338 4.684 4.340 0.010 0.000 0.208 187 R C 0.444 176.803 176.300 0.099 0.000 0.914 187 R CA 0.085 56.235 56.100 0.084 0.000 1.060 187 R CB 0.354 30.675 30.300 0.035 0.000 1.015 187 R HN 0.126 nan 8.270 nan 0.000 0.498 188 I N 1.395 122.057 120.570 0.153 0.000 2.339 188 I HA 0.211 4.387 4.170 0.010 0.000 0.290 188 I C 0.216 176.449 176.117 0.192 0.000 0.994 188 I CA -0.927 60.438 61.300 0.109 0.000 1.191 188 I CB 1.238 39.242 38.000 0.007 0.000 1.343 188 I HN 0.109 nan 8.210 nan 0.000 0.458 189 C N 5.300 124.673 119.300 0.122 0.000 2.630 189 C HA 0.934 5.400 4.460 0.010 0.000 0.346 189 C C 0.095 175.110 174.990 0.041 0.000 1.245 189 C CA -0.649 58.443 59.018 0.124 0.000 1.804 189 C CB 1.209 29.023 27.740 0.124 0.000 2.279 189 C HN 0.657 nan 8.230 nan 0.000 0.498 190 V N -1.451 118.484 119.914 0.035 0.000 3.141 190 V HA 0.897 5.023 4.120 0.010 0.000 0.312 190 V C -1.611 174.485 176.094 0.003 0.000 1.157 190 V CA -0.213 62.090 62.300 0.005 0.000 1.041 190 V CB 1.953 33.766 31.823 -0.017 0.000 1.071 190 V HN 1.124 nan 8.190 nan 0.000 0.441 191 D N 1.353 121.744 120.400 -0.016 0.000 2.891 191 D HA 0.544 5.190 4.640 0.010 0.000 0.224 191 D C -2.471 173.756 176.300 -0.122 0.000 1.321 191 D CA -1.653 52.310 54.000 -0.062 0.000 0.929 191 D CB 2.781 43.548 40.800 -0.055 0.000 1.551 191 D HN 0.336 nan 8.370 nan 0.000 0.574 192 P HA 0.174 nan 4.420 nan 0.000 0.233 192 P C 0.688 177.721 177.300 -0.445 0.000 1.167 192 P CA 0.719 63.583 63.100 -0.394 0.000 0.770 192 P CB 0.149 31.498 31.700 -0.586 0.000 0.837 193 G N -0.153 108.423 108.800 -0.374 0.000 2.353 193 G HA2 -0.251 3.715 3.960 0.010 0.000 0.294 193 G HA3 -0.251 3.715 3.960 0.010 0.000 0.294 193 G C -0.320 174.515 174.900 -0.108 0.000 1.077 193 G CA -0.703 44.293 45.100 -0.174 0.000 1.098 193 G HN 0.088 nan 8.290 nan 0.000 0.511 194 F N 0.042 120.025 119.950 0.055 0.000 2.608 194 F HA 0.369 4.900 4.527 0.008 0.000 0.380 194 F C 1.793 177.624 175.800 0.052 0.000 1.083 194 F CA 1.567 59.565 58.000 -0.004 0.000 1.266 194 F CB 0.823 39.777 39.000 -0.077 0.000 1.076 194 F HN 1.062 nan 8.300 nan 0.000 0.574 195 G N 2.235 111.097 108.800 0.102 0.000 2.176 195 G HA2 -0.296 3.670 3.960 0.010 0.000 0.253 195 G HA3 -0.296 3.670 3.960 0.010 0.000 0.253 195 G C -0.250 174.457 174.900 -0.322 0.000 0.979 195 G CA -0.551 44.471 45.100 -0.130 0.000 0.641 195 G HN 0.460 nan 8.290 nan 0.000 0.530 196 F N 0.886 120.792 119.950 -0.074 0.000 2.366 196 F HA 0.547 5.079 4.527 0.008 0.000 0.366 196 F C 1.234 176.979 175.800 -0.092 0.000 1.096 196 F CA -0.081 57.842 58.000 -0.128 0.000 1.060 196 F CB 1.642 40.505 39.000 -0.228 0.000 1.282 196 F HN 0.738 nan 8.300 nan 0.000 0.450 197 G N 2.194 111.017 108.800 0.039 0.000 2.221 197 G HA2 -0.285 3.681 3.960 0.010 0.000 0.265 197 G HA3 -0.285 3.681 3.960 0.010 0.000 0.265 197 G C -0.234 174.775 174.900 0.182 0.000 1.041 197 G CA -0.159 44.986 45.100 0.076 0.000 0.807 197 G HN 0.442 nan 8.290 nan 0.000 0.502 198 K N -0.173 120.291 120.400 0.107 0.000 2.316 198 K HA 0.786 5.112 4.320 0.010 0.000 0.251 198 K C 0.499 177.141 176.600 0.070 0.000 0.934 198 K CA 0.166 56.512 56.287 0.098 0.000 0.802 198 K CB 1.724 34.231 32.500 0.013 0.000 1.171 198 K HN 0.741 nan 8.250 nan 0.000 0.426 199 A N 2.101 124.969 122.820 0.079 0.000 2.540 199 A HA 0.018 4.344 4.320 0.010 0.000 0.239 199 A C 1.417 179.028 177.584 0.045 0.000 1.061 199 A CA 0.064 52.135 52.037 0.057 0.000 0.758 199 A CB 0.205 19.241 19.000 0.061 0.000 0.991 199 A HN 0.695 nan 8.150 nan 0.000 0.502 200 V N 3.229 123.166 119.914 0.037 0.000 2.324 200 V HA -0.200 3.926 4.120 0.010 0.000 0.250 200 V C 1.902 178.048 176.094 0.086 0.000 1.060 200 V CA 3.038 65.360 62.300 0.037 0.000 1.042 200 V CB -0.277 31.561 31.823 0.025 0.000 0.650 200 V HN 0.690 nan 8.190 nan 0.000 0.450 201 V N -0.971 119.018 119.914 0.125 0.000 2.743 201 V HA 0.010 4.136 4.120 0.010 0.000 0.237 201 V C 2.093 178.318 176.094 0.219 0.000 1.113 201 V CA 1.499 63.949 62.300 0.250 0.000 1.141 201 V CB -0.051 31.860 31.823 0.148 0.000 0.873 201 V HN 0.586 nan 8.190 nan 0.000 0.486 202 D N 0.198 120.665 120.400 0.111 0.000 2.117 202 D HA -0.194 4.452 4.640 0.010 0.000 0.197 202 D C 1.720 178.059 176.300 0.065 0.000 0.987 202 D CA 1.588 55.636 54.000 0.080 0.000 0.829 202 D CB 0.129 40.958 40.800 0.048 0.000 0.961 202 D HN 0.375 nan 8.370 nan 0.000 0.460 203 D N -0.728 119.692 120.400 0.033 0.000 2.201 203 D HA -0.051 4.595 4.640 0.010 0.000 0.209 203 D C 1.801 178.078 176.300 -0.038 0.000 0.961 203 D CA 0.356 54.326 54.000 -0.050 0.000 0.861 203 D CB -0.279 40.460 40.800 -0.103 0.000 0.997 203 D HN 0.170 nan 8.370 nan 0.000 0.486 204 N N 0.512 119.219 118.700 0.011 0.000 2.094 204 N HA -0.178 4.568 4.740 0.010 0.000 0.191 204 N C 1.809 177.303 175.510 -0.026 0.000 1.023 204 N CA 1.003 54.082 53.050 0.049 0.000 0.857 204 N CB -0.487 37.966 38.487 -0.057 0.000 1.013 204 N HN 0.331 nan 8.380 nan 0.000 0.426 205 Y N 0.971 121.300 120.300 0.048 0.000 2.365 205 Y HA 0.134 4.688 4.550 0.007 0.000 0.293 205 Y C 2.362 178.272 175.900 0.017 0.000 1.119 205 Y CA 0.598 58.703 58.100 0.009 0.000 1.203 205 Y CB -0.489 37.957 38.460 -0.022 0.000 1.026 205 Y HN 0.016 nan 8.280 nan 0.000 0.549 206 A N 0.309 123.209 122.820 0.133 0.000 1.917 206 A HA -0.216 4.110 4.320 0.010 0.000 0.219 206 A C 2.152 179.756 177.584 0.033 0.000 1.182 206 A CA 1.931 53.999 52.037 0.052 0.000 0.633 206 A CB -1.105 17.893 19.000 -0.003 0.000 0.819 206 A HN 0.490 nan 8.150 nan 0.000 0.448 207 L N -1.345 119.901 121.223 0.039 0.000 2.156 207 L HA -0.090 4.256 4.340 0.010 0.000 0.208 207 L C 2.470 179.443 176.870 0.171 0.000 1.095 207 L CA 0.769 55.632 54.840 0.039 0.000 0.770 207 L CB -0.387 41.628 42.059 -0.073 0.000 0.914 207 L HN 0.467 nan 8.230 nan 0.000 0.439 208 L N 0.155 121.518 121.223 0.233 0.000 2.072 208 L HA -0.012 4.334 4.340 0.010 0.000 0.205 208 L C 2.596 179.501 176.870 0.058 0.000 1.079 208 L CA 1.883 56.789 54.840 0.111 0.000 0.752 208 L CB -0.777 41.186 42.059 -0.161 0.000 0.906 208 L HN 0.105 nan 8.230 nan 0.000 0.436 209 A N -0.307 122.554 122.820 0.069 0.000 1.933 209 A HA 0.014 4.340 4.320 0.010 0.000 0.218 209 A C 2.072 179.667 177.584 0.018 0.000 1.175 209 A CA 1.551 53.615 52.037 0.044 0.000 0.628 209 A CB -0.945 18.085 19.000 0.050 0.000 0.814 209 A HN 0.550 nan 8.150 nan 0.000 0.444 210 A N -1.238 121.591 122.820 0.015 0.000 2.507 210 A HA 0.486 4.812 4.320 0.010 0.000 0.270 210 A C 1.437 179.011 177.584 -0.016 0.000 1.318 210 A CA 0.151 52.183 52.037 -0.008 0.000 0.924 210 A CB -0.483 18.506 19.000 -0.018 0.000 1.061 210 A HN 0.461 nan 8.150 nan 0.000 0.516 211 L N 1.032 122.253 121.223 -0.003 0.000 2.051 211 L HA -0.100 4.246 4.340 0.010 0.000 0.214 211 L C -0.650 176.202 176.870 -0.030 0.000 1.076 211 L CA 2.855 57.698 54.840 0.005 0.000 0.758 211 L CB -0.633 41.444 42.059 0.030 0.000 0.890 211 L HN 0.271 nan 8.230 nan 0.000 0.433 212 P HA -0.080 nan 4.420 nan 0.000 0.222 212 P C 0.595 177.871 177.300 -0.040 0.000 1.153 212 P CA 1.146 64.192 63.100 -0.090 0.000 0.798 212 P CB -0.137 31.440 31.700 -0.206 0.000 0.796 213 D N -0.580 119.798 120.400 -0.037 0.000 2.378 213 D HA -0.047 4.598 4.640 0.010 0.000 0.227 213 D C 1.543 177.834 176.300 -0.016 0.000 1.012 213 D CA 1.108 55.096 54.000 -0.019 0.000 0.905 213 D CB -0.516 40.271 40.800 -0.022 0.000 0.895 213 D HN 0.318 nan 8.370 nan 0.000 0.532 214 T N -2.802 111.738 114.554 -0.023 0.000 3.060 214 T HA 0.379 4.735 4.350 0.010 0.000 0.249 214 T C 0.837 175.537 174.700 0.000 0.000 1.079 214 T CA -0.355 61.722 62.100 -0.039 0.000 1.013 214 T CB 0.402 69.216 68.868 -0.089 0.000 0.975 214 T HN 0.032 nan 8.240 nan 0.000 0.518 215 A N 3.428 126.270 122.820 0.036 0.000 2.292 215 A HA 0.724 5.050 4.320 0.010 0.000 0.319 215 A C -2.382 175.276 177.584 0.122 0.000 1.206 215 A CA -1.909 50.183 52.037 0.092 0.000 0.835 215 A CB 0.765 19.839 19.000 0.124 0.000 1.164 215 A HN 0.273 nan 8.150 nan 0.000 0.505 216 P HA 0.419 nan 4.420 nan 0.000 0.276 216 P C -0.294 177.144 177.300 0.231 0.000 1.261 216 P CA -0.270 62.937 63.100 0.179 0.000 0.800 216 P CB 0.935 32.739 31.700 0.172 0.000 1.066 217 A N 1.634 124.538 122.820 0.140 0.000 2.366 217 A HA 0.282 4.608 4.320 0.010 0.000 0.272 217 A C 0.657 178.207 177.584 -0.058 0.000 1.135 217 A CA -0.432 51.626 52.037 0.035 0.000 0.804 217 A CB -0.196 18.819 19.000 0.025 0.000 1.064 217 A HN 0.422 nan 8.150 nan 0.000 0.499 218 R N 2.192 122.486 120.500 -0.342 0.000 2.801 218 R HA 0.144 4.489 4.340 0.010 0.000 0.273 218 R C -1.539 174.659 176.300 -0.169 0.000 1.080 218 R CA -1.214 54.599 56.100 -0.478 0.000 1.197 218 R CB 0.096 30.050 30.300 -0.576 0.000 1.109 218 R HN 0.467 nan 8.270 nan 0.000 0.535 219 P HA -0.171 nan 4.420 nan 0.000 0.218 219 P C 0.360 177.631 177.300 -0.049 0.000 1.148 219 P CA 1.321 64.394 63.100 -0.047 0.000 0.822 219 P CB 0.049 31.733 31.700 -0.026 0.000 0.784 220 D N -1.577 118.781 120.400 -0.070 0.000 2.378 220 D HA -0.031 4.615 4.640 0.010 0.000 0.222 220 D C 1.533 177.805 176.300 -0.046 0.000 0.980 220 D CA 1.235 55.203 54.000 -0.054 0.000 0.907 220 D CB -0.936 39.829 40.800 -0.058 0.000 0.899 220 D HN 0.271 nan 8.370 nan 0.000 0.527 221 G N -0.103 108.664 108.800 -0.054 0.000 2.258 221 G HA2 -0.309 3.657 3.960 0.010 0.000 0.233 221 G HA3 -0.309 3.657 3.960 0.010 0.000 0.233 221 G C 0.401 175.283 174.900 -0.030 0.000 1.006 221 G CA -0.020 45.061 45.100 -0.031 0.000 0.620 221 G HN 0.498 nan 8.290 nan 0.000 0.511 222 R N 1.163 121.630 120.500 -0.055 0.000 2.594 222 R HA 0.580 4.925 4.340 0.010 0.000 0.272 222 R C 0.824 177.082 176.300 -0.069 0.000 1.074 222 R CA 0.275 56.347 56.100 -0.045 0.000 1.105 222 R CB 0.641 30.902 30.300 -0.065 0.000 1.008 222 R HN 0.568 nan 8.270 nan 0.000 0.472 223 A N 2.583 125.413 122.820 0.017 0.000 2.351 223 A HA 0.196 4.522 4.320 0.010 0.000 0.257 223 A C -0.761 176.837 177.584 0.022 0.000 1.087 223 A CA -0.383 51.684 52.037 0.049 0.000 0.798 223 A CB 0.144 19.232 19.000 0.147 0.000 1.033 223 A HN 0.611 nan 8.150 nan 0.000 0.488 224 Y N 2.241 122.577 120.300 0.060 0.000 2.610 224 Y HA 0.174 4.729 4.550 0.008 0.000 0.332 224 Y C -1.341 174.585 175.900 0.044 0.000 1.201 224 Y CA -0.864 57.267 58.100 0.052 0.000 1.465 224 Y CB 0.071 38.558 38.460 0.045 0.000 1.283 224 Y HN 0.495 nan 8.280 nan 0.000 0.563 225 P HA 0.071 nan 4.420 nan 0.000 0.269 225 P C -0.563 176.753 177.300 0.026 0.000 1.215 225 P CA 0.242 63.358 63.100 0.026 0.000 0.780 225 P CB 1.069 32.712 31.700 -0.095 0.000 0.898 226 I N 2.374 122.923 120.570 -0.035 0.000 2.359 226 I HA 0.336 4.512 4.170 0.010 0.000 0.294 226 I C 0.559 176.645 176.117 -0.052 0.000 0.987 226 I CA -0.923 60.368 61.300 -0.015 0.000 1.225 226 I CB 1.451 39.453 38.000 0.003 0.000 1.366 226 I HN 0.246 nan 8.210 nan 0.000 0.466 227 L N 6.488 127.700 121.223 -0.018 0.000 2.325 227 L HA 0.869 5.215 4.340 0.010 0.000 0.278 227 L C -0.628 176.257 176.870 0.025 0.000 1.023 227 L CA -0.306 54.528 54.840 -0.010 0.000 0.811 227 L CB 1.477 43.539 42.059 0.006 0.000 1.249 227 L HN 0.718 nan 8.230 nan 0.000 0.431 228 A N 3.123 125.973 122.820 0.050 0.000 2.353 228 A HA 0.741 5.067 4.320 0.010 0.000 0.299 228 A C -0.446 177.207 177.584 0.116 0.000 1.089 228 A CA -0.143 51.986 52.037 0.154 0.000 0.736 228 A CB 1.393 20.479 19.000 0.143 0.000 1.195 228 A HN 0.851 nan 8.150 nan 0.000 0.447 229 G N 1.461 110.376 108.800 0.191 0.000 2.782 229 G HA2 0.527 4.493 3.960 0.010 0.000 0.289 229 G HA3 0.527 4.493 3.960 0.010 0.000 0.289 229 G C -0.213 174.768 174.900 0.135 0.000 1.463 229 G CA -0.305 44.858 45.100 0.105 0.000 1.019 229 G HN 0.590 nan 8.290 nan 0.000 0.536 230 M N 1.302 120.906 119.600 0.007 0.000 2.300 230 M HA 0.212 4.698 4.480 0.010 0.000 0.313 230 M C 1.324 177.612 176.300 -0.021 0.000 0.988 230 M CA -0.150 55.104 55.300 -0.076 0.000 1.012 230 M CB 1.224 33.639 32.600 -0.308 0.000 1.586 230 M HN 0.458 nan 8.290 nan 0.000 0.562 231 S N 1.541 117.264 115.700 0.038 0.000 2.515 231 S HA 0.118 4.594 4.470 0.010 0.000 0.285 231 S C 0.943 175.658 174.600 0.191 0.000 1.265 231 S CA 0.569 58.843 58.200 0.122 0.000 1.079 231 S CB 0.017 63.314 63.200 0.163 0.000 0.877 231 S HN 0.582 nan 8.310 nan 0.000 0.493 232 R N 1.054 121.602 120.500 0.080 0.000 3.989 232 R HA -0.137 4.209 4.340 0.010 0.000 0.377 232 R C -0.155 176.139 176.300 -0.011 0.000 1.158 232 R CA 1.093 57.191 56.100 -0.004 0.000 1.035 232 R CB -1.601 28.622 30.300 -0.129 0.000 1.557 232 R HN 0.622 nan 8.270 nan 0.000 0.551 233 K N -0.100 120.299 120.400 -0.002 0.000 2.102 233 K HA 0.260 4.586 4.320 0.010 0.000 0.244 233 K C 1.200 177.779 176.600 -0.035 0.000 1.021 233 K CA -0.110 56.163 56.287 -0.022 0.000 0.913 233 K CB 0.718 33.204 32.500 -0.023 0.000 1.062 233 K HN -0.090 nan 8.250 nan 0.000 0.485 234 S N 1.386 117.059 115.700 -0.045 0.000 2.368 234 S HA -0.193 4.282 4.470 0.010 0.000 0.225 234 S C 1.910 176.507 174.600 -0.006 0.000 1.030 234 S CA 1.832 60.013 58.200 -0.032 0.000 0.999 234 S CB -0.296 62.878 63.200 -0.044 0.000 0.844 234 S HN 0.673 nan 8.310 nan 0.000 0.459 235 M N 0.422 120.011 119.600 -0.017 0.000 2.419 235 M HA -0.089 4.397 4.480 0.010 0.000 0.260 235 M C 1.524 177.891 176.300 0.112 0.000 1.073 235 M CA 1.537 56.849 55.300 0.020 0.000 1.056 235 M CB -0.772 31.716 32.600 -0.187 0.000 1.394 235 M HN 0.201 nan 8.290 nan 0.000 0.444 236 L N 0.128 121.374 121.223 0.039 0.000 2.200 236 L HA 0.179 4.525 4.340 0.010 0.000 0.200 236 L C 2.830 179.723 176.870 0.039 0.000 1.072 236 L CA 0.957 55.828 54.840 0.051 0.000 0.787 236 L CB -1.089 40.971 42.059 0.001 0.000 0.957 236 L HN 0.463 nan 8.230 nan 0.000 0.459 237 G N -0.269 108.540 108.800 0.015 0.000 2.471 237 G HA2 -0.137 3.829 3.960 0.010 0.000 0.219 237 G HA3 -0.137 3.829 3.960 0.010 0.000 0.219 237 G C 1.644 176.549 174.900 0.009 0.000 1.125 237 G CA 0.763 45.865 45.100 0.003 0.000 0.775 237 G HN 0.419 nan 8.290 nan 0.000 0.548 238 A N 0.401 123.236 122.820 0.025 0.000 2.067 238 A HA 0.223 4.548 4.320 0.010 0.000 0.217 238 A C 2.349 179.940 177.584 0.011 0.000 1.156 238 A CA 1.616 53.667 52.037 0.023 0.000 0.683 238 A CB -0.222 18.803 19.000 0.043 0.000 0.808 238 A HN 0.838 nan 8.150 nan 0.000 0.455 239 V N -2.155 117.767 119.914 0.014 0.000 3.647 239 V HA 0.303 4.429 4.120 0.010 0.000 0.279 239 V C 1.139 177.218 176.094 -0.026 0.000 1.314 239 V CA 0.679 62.961 62.300 -0.029 0.000 1.125 239 V CB -0.618 31.157 31.823 -0.079 0.000 0.907 239 V HN 0.619 nan 8.190 nan 0.000 0.434 240 I N -1.877 118.687 120.570 -0.011 0.000 3.762 240 I HA 0.760 4.936 4.170 0.010 0.000 0.333 240 I C 1.019 177.128 176.117 -0.013 0.000 1.566 240 I CA 0.109 61.401 61.300 -0.014 0.000 1.129 240 I CB 0.083 38.078 38.000 -0.009 0.000 1.218 240 I HN 0.258 nan 8.210 nan 0.000 0.456 241 G N 1.602 110.394 108.800 -0.014 0.000 2.221 241 G HA2 -0.144 3.822 3.960 0.010 0.000 0.265 241 G HA3 -0.144 3.822 3.960 0.010 0.000 0.265 241 G C 0.999 175.893 174.900 -0.011 0.000 1.041 241 G CA 0.151 45.243 45.100 -0.013 0.000 0.807 241 G HN 1.679 nan 8.290 nan 0.000 0.502 242 G N -1.526 107.268 108.800 -0.009 0.000 2.136 242 G HA2 -0.241 3.725 3.960 0.010 0.000 0.242 242 G HA3 -0.241 3.725 3.960 0.010 0.000 0.242 242 G C 0.427 175.319 174.900 -0.012 0.000 0.989 242 G CA 0.923 46.017 45.100 -0.010 0.000 0.682 242 G HN 1.116 nan 8.290 nan 0.000 0.522 243 K N 1.319 121.712 120.400 -0.013 0.000 2.518 243 K HA 0.297 4.623 4.320 0.010 0.000 0.276 243 K C -1.485 175.103 176.600 -0.020 0.000 0.974 243 K CA -0.396 55.881 56.287 -0.015 0.000 0.986 243 K CB 0.477 32.968 32.500 -0.015 0.000 0.901 243 K HN 0.194 nan 8.250 nan 0.000 0.497 244 P HA -0.008 nan 4.420 nan 0.000 0.270 244 P C -2.214 175.063 177.300 -0.037 0.000 1.223 244 P CA -1.257 61.826 63.100 -0.028 0.000 0.785 244 P CB 0.239 31.923 31.700 -0.026 0.000 0.923 245 P HA -0.093 nan 4.420 nan 0.000 0.216 245 P C 1.504 178.755 177.300 -0.081 0.000 1.150 245 P CA 1.414 64.473 63.100 -0.068 0.000 0.843 245 P CB -0.122 31.529 31.700 -0.080 0.000 0.787 246 L N -1.035 120.146 121.223 -0.070 0.000 2.552 246 L HA -0.027 4.318 4.340 0.010 0.000 0.227 246 L C 1.348 178.191 176.870 -0.044 0.000 1.146 246 L CA 0.951 55.752 54.840 -0.066 0.000 0.858 246 L CB -0.444 41.583 42.059 -0.055 0.000 0.969 246 L HN -0.047 nan 8.230 nan 0.000 0.451 247 E N -0.161 120.017 120.200 -0.036 0.000 2.511 247 E HA 0.129 4.485 4.350 0.010 0.000 0.214 247 E C 0.542 177.129 176.600 -0.022 0.000 1.062 247 E CA -0.080 56.305 56.400 -0.025 0.000 1.213 247 E CB 0.384 30.072 29.700 -0.021 0.000 1.214 247 E HN 0.272 nan 8.360 nan 0.000 0.441 248 R N -0.283 120.202 120.500 -0.025 0.000 2.600 248 R HA 0.128 4.474 4.340 0.010 0.000 0.392 248 R C 1.312 177.605 176.300 -0.012 0.000 1.032 248 R CA -0.040 56.049 56.100 -0.019 0.000 1.139 248 R CB 0.745 31.030 30.300 -0.024 0.000 1.400 248 R HN -0.007 nan 8.270 nan 0.000 0.566 249 V N 0.532 120.440 119.914 -0.010 0.000 2.255 249 V HA -0.278 3.848 4.120 0.010 0.000 0.247 249 V C 2.370 178.464 176.094 -0.001 0.000 1.051 249 V CA 2.484 64.783 62.300 -0.001 0.000 1.018 249 V CB -0.460 31.363 31.823 0.001 0.000 0.641 249 V HN 0.434 nan 8.190 nan 0.000 0.445 250 A N -0.326 122.492 122.820 -0.003 0.000 1.968 250 A HA 0.060 4.386 4.320 0.010 0.000 0.217 250 A C 2.399 179.980 177.584 -0.006 0.000 1.169 250 A CA 1.660 53.696 52.037 -0.003 0.000 0.638 250 A CB -0.675 18.324 19.000 -0.002 0.000 0.812 250 A HN 0.560 nan 8.150 nan 0.000 0.446 251 A N -0.395 122.421 122.820 -0.006 0.000 1.908 251 A HA -0.110 4.216 4.320 0.010 0.000 0.218 251 A C 2.461 180.036 177.584 -0.015 0.000 1.181 251 A CA 2.187 54.221 52.037 -0.006 0.000 0.627 251 A CB -0.870 18.129 19.000 -0.002 0.000 0.818 251 A HN 0.432 nan 8.150 nan 0.000 0.445 252 S N -0.625 115.067 115.700 -0.014 0.000 2.355 252 S HA -0.110 4.366 4.470 0.010 0.000 0.222 252 S C 1.944 176.525 174.600 -0.032 0.000 1.031 252 S CA 1.306 59.495 58.200 -0.019 0.000 0.993 252 S CB -0.481 62.725 63.200 0.011 0.000 0.859 252 S HN 0.343 nan 8.310 nan 0.000 0.453 253 V N 2.293 122.194 119.914 -0.021 0.000 2.282 253 V HA -0.287 3.839 4.120 0.010 0.000 0.249 253 V C 2.650 178.717 176.094 -0.044 0.000 1.057 253 V CA 1.900 64.183 62.300 -0.028 0.000 1.032 253 V CB -1.315 30.501 31.823 -0.012 0.000 0.645 253 V HN 0.546 nan 8.190 nan 0.000 0.447 254 A N 0.039 122.839 122.820 -0.033 0.000 1.865 254 A HA -0.207 4.119 4.320 0.010 0.000 0.217 254 A C 2.468 180.015 177.584 -0.060 0.000 1.191 254 A CA 2.554 54.570 52.037 -0.034 0.000 0.623 254 A CB -1.042 17.949 19.000 -0.015 0.000 0.826 254 A HN 0.637 nan 8.150 nan 0.000 0.444 255 A N -0.267 122.509 122.820 -0.073 0.000 1.917 255 A HA 0.070 4.396 4.320 0.010 0.000 0.219 255 A C 2.519 180.004 177.584 -0.166 0.000 1.182 255 A CA 2.452 54.410 52.037 -0.133 0.000 0.633 255 A CB -1.093 17.800 19.000 -0.178 0.000 0.819 255 A HN 1.196 nan 8.150 nan 0.000 0.448 256 A N -0.497 122.238 122.820 -0.141 0.000 1.902 256 A HA -0.053 4.273 4.320 0.010 0.000 0.217 256 A C 2.200 179.657 177.584 -0.213 0.000 1.181 256 A CA 1.518 53.460 52.037 -0.157 0.000 0.623 256 A CB -0.529 18.399 19.000 -0.120 0.000 0.818 256 A HN 0.483 nan 8.150 nan 0.000 0.443 257 L N -0.823 120.282 121.223 -0.196 0.000 2.056 257 L HA -0.222 4.124 4.340 0.010 0.000 0.207 257 L C 2.759 179.468 176.870 -0.268 0.000 1.078 257 L CA 1.363 56.035 54.840 -0.280 0.000 0.749 257 L CB -0.657 41.314 42.059 -0.148 0.000 0.901 257 L HN 0.516 nan 8.230 nan 0.000 0.433 258 C N -0.259 118.949 119.300 -0.153 0.000 2.413 258 C HA -0.201 4.265 4.460 0.010 0.000 0.276 258 C C 3.099 178.006 174.990 -0.139 0.000 1.248 258 C CA 0.786 59.740 59.018 -0.107 0.000 1.742 258 C CB -1.151 26.550 27.740 -0.066 0.000 2.017 258 C HN 0.632 nan 8.230 nan 0.000 0.481 259 A N 0.947 123.662 122.820 -0.175 0.000 1.877 259 A HA -0.104 4.222 4.320 0.010 0.000 0.216 259 A C 2.325 179.791 177.584 -0.196 0.000 1.186 259 A CA 2.367 54.310 52.037 -0.156 0.000 0.620 259 A CB -0.882 18.027 19.000 -0.151 0.000 0.822 259 A HN 0.694 nan 8.150 nan 0.000 0.443 260 V N -1.764 117.946 119.914 -0.339 0.000 2.667 260 V HA -0.121 4.005 4.120 0.010 0.000 0.252 260 V C 2.113 177.926 176.094 -0.469 0.000 1.065 260 V CA 2.509 64.509 62.300 -0.499 0.000 1.083 260 V CB -0.767 30.551 31.823 -0.842 0.000 0.692 260 V HN 0.526 nan 8.190 nan 0.000 0.468 261 E N 1.951 121.941 120.200 -0.349 0.000 2.150 261 E HA -0.131 4.224 4.350 0.010 0.000 0.193 261 E C 1.910 178.559 176.600 0.082 0.000 0.985 261 E CA 1.277 57.730 56.400 0.087 0.000 0.814 261 E CB -0.317 29.461 29.700 0.129 0.000 0.752 261 E HN 0.693 nan 8.360 nan 0.000 0.466 262 R N -1.096 119.383 120.500 -0.034 0.000 2.893 262 R HA 0.365 4.711 4.340 0.010 0.000 0.317 262 R C 0.584 176.823 176.300 -0.101 0.000 1.239 262 R CA 0.450 56.516 56.100 -0.057 0.000 1.128 262 R CB 0.449 30.719 30.300 -0.050 0.000 1.377 262 R HN 0.298 nan 8.270 nan 0.000 0.583 263 G N -0.018 108.738 108.800 -0.074 0.000 2.259 263 G HA2 -0.294 3.672 3.960 0.010 0.000 0.217 263 G HA3 -0.294 3.672 3.960 0.010 0.000 0.217 263 G C 0.379 175.306 174.900 0.044 0.000 1.001 263 G CA -0.259 44.795 45.100 -0.076 0.000 0.627 263 G HN 0.530 nan 8.290 nan 0.000 0.501 264 A N 0.666 123.466 122.820 -0.033 0.000 2.540 264 A HA 0.711 5.037 4.320 0.010 0.000 0.239 264 A C 1.678 179.204 177.584 -0.097 0.000 1.061 264 A CA 1.203 53.205 52.037 -0.059 0.000 0.758 264 A CB 0.526 19.479 19.000 -0.078 0.000 0.991 264 A HN 1.816 nan 8.150 nan 0.000 0.502 265 A N 2.823 125.508 122.820 -0.225 0.000 1.903 265 A HA 0.372 4.698 4.320 0.010 0.000 0.213 265 A C 0.762 178.137 177.584 -0.347 0.000 1.185 265 A CA 1.002 52.701 52.037 -0.563 0.000 0.628 265 A CB -0.133 18.102 19.000 -1.276 0.000 0.830 265 A HN 0.770 nan 8.150 nan 0.000 0.446 266 I N -0.273 120.179 120.570 -0.196 0.000 2.769 266 I HA 0.472 4.647 4.170 0.010 0.000 0.298 266 I C -1.212 174.878 176.117 -0.044 0.000 1.128 266 I CA -1.218 60.050 61.300 -0.053 0.000 1.031 266 I CB 2.579 40.584 38.000 0.008 0.000 1.235 266 I HN 0.049 nan 8.210 nan 0.000 0.423 267 V N 2.035 121.930 119.914 -0.032 0.000 2.638 267 V HA 0.626 4.752 4.120 0.010 0.000 0.306 267 V C -0.646 175.428 176.094 -0.033 0.000 1.052 267 V CA -0.812 61.464 62.300 -0.039 0.000 0.885 267 V CB 1.705 33.486 31.823 -0.069 0.000 0.999 267 V HN 0.876 nan 8.190 nan 0.000 0.424 268 R N 3.799 124.280 120.500 -0.033 0.000 2.207 268 R HA 0.805 5.151 4.340 0.010 0.000 0.334 268 R C -0.802 175.441 176.300 -0.095 0.000 1.013 268 R CA -0.238 55.830 56.100 -0.054 0.000 0.858 268 R CB 1.554 31.831 30.300 -0.038 0.000 1.094 268 R HN 1.246 nan 8.270 nan 0.000 0.457 269 V N 1.460 121.300 119.914 -0.122 0.000 3.007 269 V HA 0.399 4.525 4.120 0.010 0.000 0.311 269 V C -0.241 175.740 176.094 -0.188 0.000 1.120 269 V CA -0.728 61.496 62.300 -0.128 0.000 0.980 269 V CB 2.012 33.810 31.823 -0.042 0.000 1.033 269 V HN 0.928 nan 8.190 nan 0.000 0.429 270 H N 0.210 119.280 119.070 -0.000 0.000 2.448 270 H HA 0.273 4.834 4.556 0.009 0.000 0.292 270 H C 0.088 175.416 175.328 -0.000 0.000 1.035 270 H CA 1.326 57.375 56.048 0.002 0.000 1.349 270 H CB 0.286 30.049 29.762 0.002 0.000 1.425 270 H HN 0.705 nan 8.280 nan 0.000 0.539 271 D N 1.228 121.697 120.400 0.115 0.000 2.518 271 D HA 0.070 4.716 4.640 0.010 0.000 0.230 271 D C 0.870 177.190 176.300 0.032 0.000 1.138 271 D CA 0.004 54.042 54.000 0.064 0.000 0.964 271 D CB 1.628 42.459 40.800 0.052 0.000 1.011 271 D HN 0.079 nan 8.370 nan 0.000 0.517 272 V N 1.741 121.670 119.914 0.025 0.000 2.237 272 V HA -0.276 3.849 4.120 0.010 0.000 0.245 272 V C 2.561 178.663 176.094 0.012 0.000 1.046 272 V CA 2.280 64.587 62.300 0.012 0.000 1.007 272 V CB -0.464 31.364 31.823 0.008 0.000 0.638 272 V HN 0.528 nan 8.190 nan 0.000 0.445 273 A N 0.008 122.837 122.820 0.015 0.000 1.908 273 A HA -0.170 4.156 4.320 0.010 0.000 0.218 273 A C 2.427 180.021 177.584 0.016 0.000 1.181 273 A CA 2.359 54.405 52.037 0.015 0.000 0.627 273 A CB -0.924 18.084 19.000 0.015 0.000 0.818 273 A HN 0.610 nan 8.150 nan 0.000 0.445 274 A N -1.087 121.742 122.820 0.015 0.000 1.908 274 A HA -0.121 4.205 4.320 0.010 0.000 0.218 274 A C 2.312 179.903 177.584 0.012 0.000 1.181 274 A CA 2.401 54.446 52.037 0.014 0.000 0.627 274 A CB -1.299 17.709 19.000 0.013 0.000 0.818 274 A HN 0.445 nan 8.150 nan 0.000 0.445 275 T N -0.514 114.044 114.554 0.007 0.000 2.821 275 T HA -0.079 4.277 4.350 0.010 0.000 0.267 275 T C 1.874 176.577 174.700 0.006 0.000 1.046 275 T CA 1.461 63.560 62.100 -0.003 0.000 1.139 275 T CB -0.330 68.531 68.868 -0.011 0.000 0.871 275 T HN 0.168 nan 8.240 nan 0.000 0.454 276 V N 1.936 121.858 119.914 0.014 0.000 2.307 276 V HA -0.154 3.972 4.120 0.010 0.000 0.245 276 V C 2.387 178.503 176.094 0.037 0.000 1.045 276 V CA 1.631 63.946 62.300 0.025 0.000 1.024 276 V CB -0.580 31.256 31.823 0.022 0.000 0.651 276 V HN 0.379 nan 8.190 nan 0.000 0.449 277 D N 0.696 121.115 120.400 0.031 0.000 2.106 277 D HA -0.202 4.444 4.640 0.010 0.000 0.191 277 D C 2.253 178.583 176.300 0.050 0.000 0.997 277 D CA 1.946 55.968 54.000 0.037 0.000 0.834 277 D CB -0.520 40.297 40.800 0.028 0.000 0.956 277 D HN 0.419 nan 8.370 nan 0.000 0.448 278 A N 0.738 123.584 122.820 0.043 0.000 1.892 278 A HA -0.175 4.151 4.320 0.010 0.000 0.218 278 A C 2.459 180.102 177.584 0.100 0.000 1.188 278 A CA 1.291 53.361 52.037 0.056 0.000 0.631 278 A CB -0.915 18.100 19.000 0.024 0.000 0.822 278 A HN 0.261 nan 8.150 nan 0.000 0.447 279 L N -0.509 120.764 121.223 0.083 0.000 2.201 279 L HA -0.110 4.236 4.340 0.010 0.000 0.212 279 L C 2.709 179.701 176.870 0.204 0.000 1.105 279 L CA 1.136 56.063 54.840 0.145 0.000 0.775 279 L CB -0.374 41.731 42.059 0.076 0.000 0.913 279 L HN 0.327 nan 8.230 nan 0.000 0.440 280 S N -0.461 115.316 115.700 0.129 0.000 2.399 280 S HA -0.128 4.348 4.470 0.010 0.000 0.231 280 S C 2.029 176.695 174.600 0.110 0.000 1.022 280 S CA 0.958 59.223 58.200 0.109 0.000 0.983 280 S CB -0.067 63.175 63.200 0.069 0.000 0.803 280 S HN 0.169 nan 8.310 nan 0.000 0.480 281 V N -0.051 119.935 119.914 0.121 0.000 2.307 281 V HA -0.148 3.978 4.120 0.010 0.000 0.245 281 V C 1.841 178.021 176.094 0.144 0.000 1.045 281 V CA 1.590 63.955 62.300 0.108 0.000 1.024 281 V CB -0.664 31.217 31.823 0.096 0.000 0.651 281 V HN 0.680 nan 8.190 nan 0.000 0.449 282 W N 1.413 122.722 121.300 0.014 0.000 2.335 282 W HA -0.268 4.398 4.660 0.009 0.000 0.311 282 W C 2.361 178.892 176.519 0.021 0.000 1.213 282 W CA 2.291 59.646 57.345 0.016 0.000 1.274 282 W CB -0.411 29.060 29.460 0.017 0.000 1.148 282 W HN 0.294 nan 8.180 nan 0.000 0.498 283 N N -0.224 118.589 118.700 0.189 0.000 2.166 283 N HA -0.184 4.561 4.740 0.010 0.000 0.186 283 N C 1.902 177.359 175.510 -0.088 0.000 1.019 283 N CA 2.173 55.224 53.050 0.001 0.000 0.856 283 N CB -0.628 37.941 38.487 0.136 0.000 0.993 283 N HN 0.159 nan 8.380 nan 0.000 0.426 284 A N -0.067 122.733 122.820 -0.033 0.000 1.917 284 A HA -0.169 4.157 4.320 0.010 0.000 0.219 284 A C 2.296 179.819 177.584 -0.102 0.000 1.182 284 A CA 1.768 53.775 52.037 -0.049 0.000 0.633 284 A CB -0.968 18.023 19.000 -0.015 0.000 0.819 284 A HN 0.189 nan 8.150 nan 0.000 0.448 285 V N -0.375 119.447 119.914 -0.154 0.000 2.244 285 V HA -0.233 3.893 4.120 0.010 0.000 0.244 285 V C 2.596 178.535 176.094 -0.258 0.000 1.042 285 V CA 2.155 64.342 62.300 -0.189 0.000 1.006 285 V CB -0.822 30.866 31.823 -0.225 0.000 0.641 285 V HN 0.634 nan 8.190 nan 0.000 0.446 286 R N 0.157 120.388 120.500 -0.448 0.000 2.119 286 R HA -0.236 4.109 4.340 0.010 0.000 0.246 286 R C 2.251 178.417 176.300 -0.222 0.000 1.146 286 R CA 1.822 57.673 56.100 -0.415 0.000 0.962 286 R CB -0.529 29.364 30.300 -0.678 0.000 0.863 286 R HN 0.525 nan 8.270 nan 0.000 0.442 287 A N -0.014 122.701 122.820 -0.174 0.000 2.024 287 A HA -0.111 4.215 4.320 0.010 0.000 0.220 287 A C 2.128 179.666 177.584 -0.078 0.000 1.164 287 A CA 1.758 53.737 52.037 -0.097 0.000 0.643 287 A CB -0.407 18.554 19.000 -0.065 0.000 0.806 287 A HN 0.542 nan 8.150 nan 0.000 0.451 288 A N -0.873 121.894 122.820 -0.088 0.000 1.997 288 A HA 0.482 4.808 4.320 0.010 0.000 0.212 288 A C 2.331 179.877 177.584 -0.063 0.000 1.178 288 A CA 1.163 53.161 52.037 -0.064 0.000 0.698 288 A CB -0.664 18.302 19.000 -0.057 0.000 0.842 288 A HN 0.915 nan 8.150 nan 0.000 0.458 289 A N 0.096 122.866 122.820 -0.085 0.000 2.019 289 A HA -0.113 4.213 4.320 0.010 0.000 0.219 289 A C 2.150 179.703 177.584 -0.053 0.000 1.164 289 A CA 1.563 53.557 52.037 -0.071 0.000 0.644 289 A CB -0.350 18.595 19.000 -0.091 0.000 0.805 289 A HN 0.482 nan 8.150 nan 0.000 0.449 290 R N -0.962 119.503 120.500 -0.057 0.000 2.119 290 R HA 0.017 4.363 4.340 0.010 0.000 0.222 290 R C 1.134 177.417 176.300 -0.028 0.000 1.088 290 R CA 0.781 56.858 56.100 -0.038 0.000 0.984 290 R CB -0.021 30.255 30.300 -0.039 0.000 0.884 290 R HN 0.327 nan 8.270 nan 0.000 0.447 291 Q N 1.281 121.062 119.800 -0.031 0.000 2.344 291 Q HA 0.014 4.360 4.340 0.010 0.000 0.212 291 Q C -0.344 175.645 176.000 -0.020 0.000 0.943 291 Q CA 0.527 56.316 55.803 -0.023 0.000 0.955 291 Q CB -0.064 28.660 28.738 -0.024 0.000 1.000 291 Q HN 0.378 nan 8.270 nan 0.000 0.488 292 R N 0.000 120.488 120.500 -0.020 0.000 2.786 292 R HA 0.000 4.346 4.340 0.010 0.000 0.208 292 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 292 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 292 R HN 0.000 nan 8.270 nan 0.000 0.535