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 2a78_1_B DATA FIRST_RESID 45 DATA SEQUENCE TYQEFTNIDQ AKAWGNAQYK KYGLSKSEKE AIVSYTKSAS EINGKLRQNK DATA SEQUENCE GVINGFPSNL IKQVELLDKS FNKMKTPENI MLFRGDDPAY LGTEFQNTLL DATA SEQUENCE NSNGTINKTA FEKAKAKFLN KDRLEYGYIS TSLMNVSQFA GRPIITKFKV DATA SEQUENCE AKGSKAGYID PISAFAGQLE MLLPRHSTYH IDDMRLSSDG KQIIITATMM DATA SEQUENCE GTAINPK 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 45 T HA 0.000 nan 4.350 nan 0.000 0.228 45 T C 0.000 174.556 174.700 -0.240 0.000 1.109 45 T CA 0.000 62.067 62.100 -0.055 0.000 1.349 45 T CB 0.000 68.843 68.868 -0.042 0.000 0.612 46 Y N 1.710 121.967 120.300 -0.072 0.000 2.364 46 Y HA 0.582 5.136 4.550 0.007 0.000 0.340 46 Y C 0.385 176.189 175.900 -0.160 0.000 0.975 46 Y CA -0.976 57.064 58.100 -0.100 0.000 1.089 46 Y CB 1.689 40.092 38.460 -0.095 0.000 1.192 46 Y HN 0.516 nan 8.280 nan 0.000 0.454 47 Q N 2.907 122.632 119.800 -0.123 0.000 2.263 47 Q HA 0.034 4.378 4.340 0.007 0.000 0.289 47 Q C -0.783 174.998 176.000 -0.364 0.000 1.061 47 Q CA 0.464 56.062 55.803 -0.341 0.000 0.927 47 Q CB 0.428 28.825 28.738 -0.569 0.000 1.154 47 Q HN 0.694 nan 8.270 nan 0.000 0.378 48 E N 4.665 124.668 120.200 -0.327 0.000 2.220 48 E HA 0.235 4.589 4.350 0.007 0.000 0.256 48 E C -1.232 175.252 176.600 -0.193 0.000 0.881 48 E CA -0.699 55.607 56.400 -0.156 0.000 0.766 48 E CB 0.490 30.210 29.700 0.035 0.000 1.187 48 E HN 0.554 nan 8.360 nan 0.000 0.419 49 F N 2.158 122.120 119.950 0.019 0.000 2.538 49 F HA 0.057 4.587 4.527 0.006 0.000 0.371 49 F C 1.870 177.664 175.800 -0.009 0.000 1.087 49 F CA 0.372 58.361 58.000 -0.018 0.000 1.250 49 F CB 1.271 40.245 39.000 -0.042 0.000 1.110 49 F HN 0.466 nan 8.300 nan 0.000 0.570 50 T N -1.522 113.139 114.554 0.179 0.000 3.054 50 T HA 0.149 4.503 4.350 0.007 0.000 0.255 50 T C 0.193 174.936 174.700 0.072 0.000 1.035 50 T CA -0.311 61.838 62.100 0.083 0.000 0.941 50 T CB -0.212 68.686 68.868 0.050 0.000 1.026 50 T HN 0.535 nan 8.240 nan 0.000 0.533 51 N N 0.193 118.959 118.700 0.109 0.000 2.369 51 N HA 0.317 5.061 4.740 0.007 0.000 0.287 51 N C 0.324 175.852 175.510 0.031 0.000 1.067 51 N CA -0.427 52.658 53.050 0.058 0.000 0.888 51 N CB 1.981 40.503 38.487 0.058 0.000 1.616 51 N HN 0.010 nan 8.380 nan 0.000 0.482 52 I N 1.671 122.243 120.570 0.005 0.000 2.179 52 I HA -0.249 3.925 4.170 0.007 0.000 0.242 52 I C 1.534 177.630 176.117 -0.034 0.000 1.088 52 I CA 1.125 62.417 61.300 -0.013 0.000 1.357 52 I CB -0.029 37.966 38.000 -0.008 0.000 1.051 52 I HN 0.562 nan 8.210 nan 0.000 0.409 53 D N 0.210 120.597 120.400 -0.021 0.000 2.117 53 D HA -0.242 4.402 4.640 0.007 0.000 0.197 53 D C 2.046 178.316 176.300 -0.050 0.000 0.987 53 D CA 1.225 55.210 54.000 -0.025 0.000 0.829 53 D CB -0.275 40.520 40.800 -0.009 0.000 0.961 53 D HN 0.469 nan 8.370 nan 0.000 0.460 54 Q N 0.664 120.439 119.800 -0.041 0.000 2.050 54 Q HA -0.155 4.189 4.340 0.007 0.000 0.202 54 Q C 2.132 177.939 176.000 -0.321 0.000 0.980 54 Q CA 1.616 57.386 55.803 -0.055 0.000 0.840 54 Q CB -0.048 28.744 28.738 0.090 0.000 0.898 54 Q HN 0.171 nan 8.270 nan 0.000 0.424 55 A N 1.153 123.673 122.820 -0.501 0.000 1.908 55 A HA -0.233 4.091 4.320 0.007 0.000 0.218 55 A C 2.001 179.328 177.584 -0.428 0.000 1.181 55 A CA 1.815 53.331 52.037 -0.869 0.000 0.627 55 A CB -0.465 18.278 19.000 -0.427 0.000 0.818 55 A HN 0.354 nan 8.150 nan 0.000 0.445 56 K N -0.522 119.761 120.400 -0.196 0.000 2.057 56 K HA -0.090 4.234 4.320 0.007 0.000 0.207 56 K C 2.359 178.856 176.600 -0.171 0.000 1.049 56 K CA 1.143 57.369 56.287 -0.103 0.000 0.931 56 K CB -0.345 32.151 32.500 -0.008 0.000 0.714 56 K HN 0.457 nan 8.250 nan 0.000 0.440 57 A N 0.732 123.476 122.820 -0.127 0.000 1.877 57 A HA -0.205 4.119 4.320 0.007 0.000 0.216 57 A C 1.939 179.461 177.584 -0.104 0.000 1.186 57 A CA 1.391 53.376 52.037 -0.087 0.000 0.620 57 A CB -0.937 18.045 19.000 -0.030 0.000 0.822 57 A HN 0.595 nan 8.150 nan 0.000 0.443 58 W N 0.592 121.703 121.300 -0.314 0.000 2.355 58 W HA -0.084 4.580 4.660 0.006 0.000 0.309 58 W C 2.282 178.583 176.519 -0.364 0.000 1.206 58 W CA 2.293 59.482 57.345 -0.259 0.000 1.284 58 W CB -0.547 28.747 29.460 -0.277 0.000 1.145 58 W HN 0.273 nan 8.180 nan 0.000 0.502 59 G N -0.004 108.549 108.800 -0.412 0.000 2.446 59 G HA2 -0.365 3.599 3.960 0.007 0.000 0.217 59 G HA3 -0.365 3.599 3.960 0.007 0.000 0.217 59 G C 1.251 175.659 174.900 -0.819 0.000 1.168 59 G CA 1.376 45.725 45.100 -1.250 0.000 0.771 59 G HN 0.454 nan 8.290 nan 0.000 0.551 60 N N 0.844 119.263 118.700 -0.468 0.000 2.104 60 N HA -0.085 4.659 4.740 0.007 0.000 0.190 60 N C 2.537 177.936 175.510 -0.185 0.000 1.024 60 N CA 0.873 53.835 53.050 -0.146 0.000 0.853 60 N CB -0.173 38.268 38.487 -0.077 0.000 1.008 60 N HN 0.362 nan 8.380 nan 0.000 0.424 61 A N 0.969 123.621 122.820 -0.279 0.000 1.933 61 A HA -0.179 4.145 4.320 0.007 0.000 0.218 61 A C 2.097 179.457 177.584 -0.374 0.000 1.175 61 A CA 1.229 53.094 52.037 -0.285 0.000 0.628 61 A CB -0.201 18.623 19.000 -0.293 0.000 0.814 61 A HN 0.195 nan 8.150 nan 0.000 0.444 62 Q N -1.586 117.898 119.800 -0.526 0.000 2.049 62 Q HA -0.117 4.227 4.340 0.007 0.000 0.198 62 Q C 1.953 177.460 176.000 -0.823 0.000 0.971 62 Q CA 1.682 57.159 55.803 -0.543 0.000 0.833 62 Q CB -0.933 27.492 28.738 -0.522 0.000 0.896 62 Q HN 0.819 nan 8.270 nan 0.000 0.434 63 Y N 2.131 121.927 120.300 -0.839 0.000 2.165 63 Y HA -0.238 4.315 4.550 0.006 0.000 0.286 63 Y C 2.346 177.852 175.900 -0.657 0.000 1.155 63 Y CA 1.942 59.435 58.100 -1.011 0.000 1.164 63 Y CB -0.023 38.282 38.460 -0.258 0.000 0.978 63 Y HN 0.048 nan 8.280 nan 0.000 0.513 64 K N 0.412 120.598 120.400 -0.356 0.000 2.160 64 K HA -0.213 4.111 4.320 0.007 0.000 0.206 64 K C 1.605 178.027 176.600 -0.297 0.000 1.047 64 K CA 1.856 57.991 56.287 -0.254 0.000 0.930 64 K CB -0.084 32.339 32.500 -0.129 0.000 0.720 64 K HN 0.349 nan 8.250 nan 0.000 0.450 65 K N -0.821 119.377 120.400 -0.337 0.000 2.426 65 K HA -0.027 4.297 4.320 0.007 0.000 0.193 65 K C 1.419 177.978 176.600 -0.069 0.000 1.028 65 K CA 0.154 56.336 56.287 -0.175 0.000 1.047 65 K CB 0.175 32.604 32.500 -0.118 0.000 0.821 65 K HN 0.103 nan 8.250 nan 0.000 0.513 66 Y N 1.026 121.177 120.300 -0.249 0.000 2.200 66 Y HA -0.024 4.530 4.550 0.007 0.000 0.290 66 Y C 1.780 177.564 175.900 -0.194 0.000 1.137 66 Y CA 0.771 58.731 58.100 -0.232 0.000 1.163 66 Y CB -1.013 37.249 38.460 -0.331 0.000 0.988 66 Y HN 0.237 nan 8.280 nan 0.000 0.518 67 G N 1.034 109.797 108.800 -0.061 0.000 2.366 67 G HA2 -0.293 3.671 3.960 0.007 0.000 0.299 67 G HA3 -0.293 3.671 3.960 0.007 0.000 0.299 67 G C -0.065 174.809 174.900 -0.045 0.000 1.020 67 G CA 0.147 45.211 45.100 -0.060 0.000 1.026 67 G HN 0.283 nan 8.290 nan 0.000 0.512 68 L N 0.689 121.880 121.223 -0.053 0.000 2.461 68 L HA 0.360 4.704 4.340 0.007 0.000 0.272 68 L C 1.591 178.446 176.870 -0.026 0.000 1.197 68 L CA 0.168 54.981 54.840 -0.044 0.000 0.836 68 L CB 0.713 42.754 42.059 -0.030 0.000 1.105 68 L HN 0.567 nan 8.230 nan 0.000 0.477 69 S N 1.636 117.320 115.700 -0.026 0.000 2.624 69 S HA 0.105 4.579 4.470 0.007 0.000 0.263 69 S C 0.920 175.517 174.600 -0.005 0.000 1.287 69 S CA -0.572 57.620 58.200 -0.014 0.000 0.990 69 S CB 1.197 64.387 63.200 -0.016 0.000 0.950 69 S HN 0.700 nan 8.310 nan 0.000 0.561 70 K N 0.765 121.165 120.400 0.001 0.000 2.074 70 K HA -0.170 4.154 4.320 0.007 0.000 0.209 70 K C 2.318 178.919 176.600 0.001 0.000 1.048 70 K CA 1.940 58.231 56.287 0.006 0.000 0.926 70 K CB -0.623 31.881 32.500 0.006 0.000 0.713 70 K HN 0.801 nan 8.250 nan 0.000 0.444 71 S N 0.029 115.727 115.700 -0.004 0.000 2.387 71 S HA -0.117 4.357 4.470 0.007 0.000 0.226 71 S C 1.741 176.332 174.600 -0.016 0.000 1.026 71 S CA 0.997 59.193 58.200 -0.007 0.000 0.972 71 S CB -0.208 62.990 63.200 -0.004 0.000 0.814 71 S HN 0.379 nan 8.310 nan 0.000 0.477 72 E N 1.648 121.832 120.200 -0.026 0.000 2.051 72 E HA -0.100 4.253 4.350 0.007 0.000 0.192 72 E C 2.218 178.791 176.600 -0.045 0.000 0.991 72 E CA 1.196 57.565 56.400 -0.051 0.000 0.799 72 E CB -0.126 29.532 29.700 -0.070 0.000 0.748 72 E HN 0.558 nan 8.360 nan 0.000 0.449 73 K N 0.839 121.232 120.400 -0.012 0.000 2.032 73 K HA -0.207 4.117 4.320 0.007 0.000 0.209 73 K C 2.127 178.730 176.600 0.004 0.000 1.048 73 K CA 1.529 57.827 56.287 0.017 0.000 0.927 73 K CB -0.119 32.411 32.500 0.049 0.000 0.712 73 K HN 0.124 nan 8.250 nan 0.000 0.441 74 E N 0.429 120.627 120.200 -0.003 0.000 2.085 74 E HA -0.214 4.140 4.350 0.007 0.000 0.194 74 E C 2.028 178.617 176.600 -0.020 0.000 0.994 74 E CA 1.213 57.607 56.400 -0.011 0.000 0.801 74 E CB -0.136 29.559 29.700 -0.010 0.000 0.743 74 E HN 0.357 nan 8.360 nan 0.000 0.453 75 A N 0.924 123.731 122.820 -0.023 0.000 1.902 75 A HA -0.172 4.152 4.320 0.007 0.000 0.217 75 A C 2.169 179.737 177.584 -0.026 0.000 1.181 75 A CA 1.135 53.157 52.037 -0.025 0.000 0.623 75 A CB -0.521 18.457 19.000 -0.037 0.000 0.818 75 A HN 0.149 nan 8.150 nan 0.000 0.443 76 I N -0.639 119.903 120.570 -0.047 0.000 2.252 76 I HA -0.180 3.994 4.170 0.007 0.000 0.245 76 I C 2.346 178.486 176.117 0.038 0.000 1.102 76 I CA 0.901 62.179 61.300 -0.037 0.000 1.385 76 I CB -0.360 37.596 38.000 -0.074 0.000 1.064 76 I HN 0.139 nan 8.210 nan 0.000 0.414 77 V N 0.102 120.022 119.914 0.010 0.000 2.287 77 V HA -0.342 3.782 4.120 0.007 0.000 0.248 77 V C 2.640 178.690 176.094 -0.073 0.000 1.053 77 V CA 2.351 64.645 62.300 -0.011 0.000 1.027 77 V CB -0.685 31.124 31.823 -0.023 0.000 0.646 77 V HN 0.458 nan 8.190 nan 0.000 0.447 78 S N -1.313 114.347 115.700 -0.068 0.000 2.359 78 S HA -0.299 4.175 4.470 0.007 0.000 0.224 78 S C 1.986 176.546 174.600 -0.067 0.000 1.035 78 S CA 2.214 60.356 58.200 -0.097 0.000 1.018 78 S CB -0.533 62.634 63.200 -0.054 0.000 0.876 78 S HN 0.672 nan 8.310 nan 0.000 0.448 79 Y N 2.435 122.670 120.300 -0.108 0.000 2.114 79 Y HA -0.239 4.314 4.550 0.006 0.000 0.282 79 Y C 2.711 178.580 175.900 -0.053 0.000 1.165 79 Y CA 2.628 60.675 58.100 -0.089 0.000 1.148 79 Y CB -1.107 37.271 38.460 -0.137 0.000 0.972 79 Y HN 0.508 nan 8.280 nan 0.000 0.504 80 T N -2.271 112.309 114.554 0.042 0.000 2.929 80 T HA -0.148 4.206 4.350 0.007 0.000 0.271 80 T C 1.507 176.166 174.700 -0.068 0.000 1.085 80 T CA 1.646 63.757 62.100 0.019 0.000 1.125 80 T CB -0.300 68.654 68.868 0.142 0.000 0.874 80 T HN 0.441 nan 8.240 nan 0.000 0.494 81 K N 0.656 120.931 120.400 -0.209 0.000 2.284 81 K HA 0.239 4.563 4.320 0.007 0.000 0.198 81 K C 1.458 177.946 176.600 -0.187 0.000 1.048 81 K CA 0.599 56.728 56.287 -0.263 0.000 0.987 81 K CB 0.437 32.627 32.500 -0.516 0.000 0.800 81 K HN 0.196 nan 8.250 nan 0.000 0.486 82 S N 0.234 115.801 115.700 -0.222 0.000 2.754 82 S HA 0.256 4.730 4.470 0.007 0.000 0.247 82 S C 1.070 175.526 174.600 -0.240 0.000 1.031 82 S CA -0.185 57.906 58.200 -0.182 0.000 1.014 82 S CB 1.000 64.122 63.200 -0.130 0.000 0.918 82 S HN 0.297 nan 8.310 nan 0.000 0.519 83 A N 1.688 124.247 122.820 -0.435 0.000 1.908 83 A HA -0.122 4.202 4.320 0.007 0.000 0.218 83 A C 2.254 179.735 177.584 -0.172 0.000 1.181 83 A CA 2.151 53.825 52.037 -0.605 0.000 0.627 83 A CB -0.988 17.489 19.000 -0.871 0.000 0.818 83 A HN 0.493 nan 8.150 nan 0.000 0.445 84 S N -0.735 114.904 115.700 -0.103 0.000 2.365 84 S HA -0.256 4.218 4.470 0.007 0.000 0.225 84 S C 2.089 176.691 174.600 0.004 0.000 1.039 84 S CA 1.912 60.104 58.200 -0.014 0.000 1.033 84 S CB -0.345 62.850 63.200 -0.009 0.000 0.887 84 S HN 0.723 nan 8.310 nan 0.000 0.447 85 E N 0.095 120.278 120.200 -0.028 0.000 2.046 85 E HA -0.106 4.248 4.350 0.007 0.000 0.190 85 E C 2.085 178.672 176.600 -0.022 0.000 0.982 85 E CA 1.379 57.760 56.400 -0.032 0.000 0.800 85 E CB -0.273 29.393 29.700 -0.056 0.000 0.756 85 E HN 0.669 nan 8.360 nan 0.000 0.449 86 I N 1.573 122.151 120.570 0.012 0.000 2.179 86 I HA -0.269 3.905 4.170 0.007 0.000 0.242 86 I C 2.170 178.411 176.117 0.206 0.000 1.088 86 I CA 0.988 62.350 61.300 0.103 0.000 1.357 86 I CB -0.433 37.707 38.000 0.233 0.000 1.051 86 I HN 0.112 nan 8.210 nan 0.000 0.409 87 N N 1.187 120.026 118.700 0.231 0.000 2.270 87 N HA -0.087 4.657 4.740 0.007 0.000 0.181 87 N C 1.932 177.559 175.510 0.194 0.000 1.016 87 N CA 1.445 54.655 53.050 0.267 0.000 0.870 87 N CB -0.670 37.982 38.487 0.275 0.000 0.979 87 N HN 0.432 nan 8.380 nan 0.000 0.431 88 G N 1.540 110.417 108.800 0.127 0.000 2.421 88 G HA2 -0.240 3.724 3.960 0.007 0.000 0.216 88 G HA3 -0.240 3.724 3.960 0.007 0.000 0.216 88 G C 1.600 176.556 174.900 0.094 0.000 1.171 88 G CA 0.657 45.816 45.100 0.098 0.000 0.775 88 G HN 0.295 nan 8.290 nan 0.000 0.543 89 K N -0.201 120.230 120.400 0.052 0.000 2.097 89 K HA 0.120 4.444 4.320 0.007 0.000 0.205 89 K C 2.548 179.316 176.600 0.279 0.000 1.050 89 K CA 0.487 56.796 56.287 0.037 0.000 0.938 89 K CB -0.240 32.066 32.500 -0.323 0.000 0.718 89 K HN 0.268 nan 8.250 nan 0.000 0.442 90 L N 0.573 122.007 121.223 0.350 0.000 2.017 90 L HA -0.198 4.146 4.340 0.007 0.000 0.208 90 L C 2.510 179.503 176.870 0.205 0.000 1.073 90 L CA 1.402 56.463 54.840 0.368 0.000 0.745 90 L CB -0.325 41.934 42.059 0.334 0.000 0.894 90 L HN 0.140 nan 8.230 nan 0.000 0.432 91 R N -0.608 120.018 120.500 0.211 0.000 2.075 91 R HA -0.193 4.151 4.340 0.007 0.000 0.232 91 R C 2.283 178.615 176.300 0.054 0.000 1.126 91 R CA 1.232 57.448 56.100 0.193 0.000 0.963 91 R CB -0.375 30.059 30.300 0.224 0.000 0.858 91 R HN 0.418 nan 8.270 nan 0.000 0.435 92 Q N 0.734 120.580 119.800 0.075 0.000 2.135 92 Q HA -0.143 4.201 4.340 0.007 0.000 0.204 92 Q C 0.908 176.908 176.000 0.001 0.000 0.981 92 Q CA 1.382 57.212 55.803 0.046 0.000 0.856 92 Q CB 0.104 28.882 28.738 0.066 0.000 0.902 92 Q HN 0.371 nan 8.270 nan 0.000 0.425 93 N N 0.116 118.818 118.700 0.003 0.000 2.230 93 N HA 0.044 4.788 4.740 0.007 0.000 0.202 93 N C -0.683 174.693 175.510 -0.225 0.000 1.119 93 N CA 0.075 53.098 53.050 -0.045 0.000 0.851 93 N CB 0.568 39.094 38.487 0.066 0.000 0.990 93 N HN 0.161 nan 8.380 nan 0.000 0.497 94 K N 0.151 120.253 120.400 -0.497 0.000 3.156 94 K HA -0.241 4.083 4.320 0.007 0.000 0.266 94 K C 0.807 176.981 176.600 -0.709 0.000 0.966 94 K CA 0.433 55.946 56.287 -1.291 0.000 0.719 94 K CB -1.662 30.334 32.500 -0.840 0.000 1.333 94 K HN 0.491 nan 8.250 nan 0.000 0.468 95 G N -1.438 107.209 108.800 -0.255 0.000 2.217 95 G HA2 -0.313 3.651 3.960 0.007 0.000 0.246 95 G HA3 -0.313 3.651 3.960 0.007 0.000 0.246 95 G C 0.245 175.097 174.900 -0.080 0.000 0.990 95 G CA 0.014 45.184 45.100 0.116 0.000 0.627 95 G HN 0.261 nan 8.290 nan 0.000 0.522 96 V N 2.488 122.310 119.914 -0.153 0.000 2.521 96 V HA 0.423 4.547 4.120 0.007 0.000 0.286 96 V C 1.699 177.521 176.094 -0.454 0.000 1.034 96 V CA 0.768 62.936 62.300 -0.219 0.000 1.045 96 V CB 1.176 32.913 31.823 -0.142 0.000 0.974 96 V HN 0.624 nan 8.190 nan 0.000 0.480 97 I N 2.144 122.371 120.570 -0.571 0.000 4.154 97 I HA 0.216 4.390 4.170 0.007 0.000 0.334 97 I C 1.518 177.297 176.117 -0.563 0.000 1.371 97 I CA -0.000 60.640 61.300 -1.100 0.000 1.110 97 I CB 0.063 37.562 38.000 -0.835 0.000 1.085 97 I HN 0.615 nan 8.210 nan 0.000 0.398 98 N N 2.207 120.745 118.700 -0.269 0.000 2.571 98 N HA -0.013 4.731 4.740 0.007 0.000 0.189 98 N C 1.407 176.906 175.510 -0.017 0.000 1.154 98 N CA 1.117 54.104 53.050 -0.106 0.000 0.907 98 N CB -0.606 37.836 38.487 -0.076 0.000 0.977 98 N HN 0.436 nan 8.380 nan 0.000 0.449 99 G N -1.259 107.554 108.800 0.021 0.000 3.088 99 G HA2 0.156 4.120 3.960 0.007 0.000 0.217 99 G HA3 0.156 4.120 3.960 0.007 0.000 0.217 99 G C -0.385 174.698 174.900 0.306 0.000 1.159 99 G CA -0.434 44.749 45.100 0.138 0.000 0.760 99 G HN 0.079 nan 8.290 nan 0.000 0.550 100 F N 2.230 122.193 119.950 0.021 0.000 2.443 100 F HA 0.342 4.870 4.527 0.002 0.000 0.353 100 F C -1.312 174.503 175.800 0.025 0.000 1.101 100 F CA -3.525 54.492 58.000 0.029 0.000 1.226 100 F CB 0.876 39.901 39.000 0.043 0.000 1.140 100 F HN -0.041 nan 8.300 nan 0.000 0.557 101 P HA 0.082 nan 4.420 nan 0.000 0.271 101 P C 0.532 177.891 177.300 0.098 0.000 1.233 101 P CA -0.078 63.076 63.100 0.091 0.000 0.789 101 P CB 0.648 32.368 31.700 0.034 0.000 0.951 102 S N 1.199 116.940 115.700 0.068 0.000 2.368 102 S HA -0.225 4.249 4.470 0.007 0.000 0.226 102 S C 1.706 176.344 174.600 0.063 0.000 1.044 102 S CA 2.125 60.362 58.200 0.062 0.000 1.062 102 S CB -1.005 62.219 63.200 0.041 0.000 0.931 102 S HN 0.727 nan 8.310 nan 0.000 0.440 103 N N 1.974 120.701 118.700 0.046 0.000 2.084 103 N HA -0.095 4.649 4.740 0.007 0.000 0.190 103 N C 1.605 177.149 175.510 0.057 0.000 1.030 103 N CA 1.098 54.171 53.050 0.037 0.000 0.849 103 N CB -0.997 37.499 38.487 0.015 0.000 1.012 103 N HN 0.354 nan 8.380 nan 0.000 0.423 104 L N 0.343 121.604 121.223 0.062 0.000 2.027 104 L HA 0.157 4.501 4.340 0.007 0.000 0.206 104 L C 2.304 179.304 176.870 0.218 0.000 1.074 104 L CA 1.144 56.037 54.840 0.089 0.000 0.745 104 L CB -0.681 41.360 42.059 -0.030 0.000 0.898 104 L HN 0.291 nan 8.230 nan 0.000 0.433 105 I N -0.882 119.841 120.570 0.254 0.000 2.394 105 I HA -0.299 3.874 4.170 0.007 0.000 0.251 105 I C 2.521 178.733 176.117 0.159 0.000 1.136 105 I CA 1.214 62.669 61.300 0.259 0.000 1.425 105 I CB -0.162 37.956 38.000 0.196 0.000 1.079 105 I HN 0.342 nan 8.210 nan 0.000 0.425 106 K N 0.367 120.836 120.400 0.115 0.000 2.097 106 K HA -0.264 4.060 4.320 0.007 0.000 0.205 106 K C 2.135 178.785 176.600 0.083 0.000 1.050 106 K CA 1.582 57.917 56.287 0.080 0.000 0.938 106 K CB -0.124 32.409 32.500 0.055 0.000 0.718 106 K HN 0.426 nan 8.250 nan 0.000 0.442 107 Q N 0.461 120.318 119.800 0.094 0.000 2.084 107 Q HA -0.131 4.213 4.340 0.007 0.000 0.202 107 Q C 1.946 178.021 176.000 0.125 0.000 0.978 107 Q CA 1.437 57.291 55.803 0.085 0.000 0.844 107 Q CB 0.122 28.908 28.738 0.079 0.000 0.898 107 Q HN 0.142 nan 8.270 nan 0.000 0.426 108 V N 1.214 121.255 119.914 0.212 0.000 2.295 108 V HA -0.278 3.846 4.120 0.007 0.000 0.246 108 V C 2.276 178.508 176.094 0.231 0.000 1.049 108 V CA 2.304 64.788 62.300 0.308 0.000 1.024 108 V CB -0.714 31.330 31.823 0.368 0.000 0.648 108 V HN 0.504 nan 8.190 nan 0.000 0.447 109 E N -0.098 120.193 120.200 0.151 0.000 2.058 109 E HA -0.247 4.107 4.350 0.007 0.000 0.194 109 E C 2.236 178.888 176.600 0.085 0.000 0.997 109 E CA 1.638 58.100 56.400 0.104 0.000 0.801 109 E CB -0.160 29.581 29.700 0.069 0.000 0.746 109 E HN 0.557 nan 8.360 nan 0.000 0.450 110 L N 0.188 121.448 121.223 0.062 0.000 2.017 110 L HA -0.219 4.125 4.340 0.007 0.000 0.208 110 L C 2.539 179.405 176.870 -0.008 0.000 1.073 110 L CA 0.504 55.355 54.840 0.018 0.000 0.745 110 L CB -0.399 41.660 42.059 0.000 0.000 0.894 110 L HN 0.252 nan 8.230 nan 0.000 0.432 111 L N -0.159 121.064 121.223 -0.001 0.000 1.989 111 L HA -0.275 4.069 4.340 0.007 0.000 0.211 111 L C 2.292 179.246 176.870 0.139 0.000 1.071 111 L CA 1.823 56.623 54.840 -0.068 0.000 0.749 111 L CB -1.120 40.816 42.059 -0.205 0.000 0.890 111 L HN 0.267 nan 8.230 nan 0.000 0.431 112 D N -0.461 120.120 120.400 0.301 0.000 2.104 112 D HA -0.199 4.445 4.640 0.007 0.000 0.194 112 D C 2.228 178.683 176.300 0.258 0.000 0.994 112 D CA 1.265 55.482 54.000 0.362 0.000 0.830 112 D CB -0.053 40.881 40.800 0.225 0.000 0.959 112 D HN 0.313 nan 8.370 nan 0.000 0.452 113 K N 0.427 120.901 120.400 0.124 0.000 2.217 113 K HA -0.032 4.292 4.320 0.007 0.000 0.202 113 K C 2.189 178.793 176.600 0.006 0.000 1.051 113 K CA 0.863 57.188 56.287 0.064 0.000 0.952 113 K CB 0.029 32.548 32.500 0.033 0.000 0.736 113 K HN 0.097 nan 8.250 nan 0.000 0.453 114 S N 0.600 116.250 115.700 -0.083 0.000 2.419 114 S HA -0.150 4.324 4.470 0.007 0.000 0.235 114 S C 1.725 176.140 174.600 -0.309 0.000 1.019 114 S CA 0.910 58.967 58.200 -0.239 0.000 0.982 114 S CB -0.534 62.443 63.200 -0.372 0.000 0.789 114 S HN 0.167 nan 8.310 nan 0.000 0.490 115 F N 2.844 122.751 119.950 -0.072 0.000 2.451 115 F HA 0.113 4.643 4.527 0.006 0.000 0.299 115 F C 2.152 177.912 175.800 -0.068 0.000 1.101 115 F CA 0.431 58.384 58.000 -0.078 0.000 1.436 115 F CB -0.715 38.271 39.000 -0.023 0.000 1.074 115 F HN 0.211 nan 8.300 nan 0.000 0.553 116 N N 0.513 119.267 118.700 0.090 0.000 2.364 116 N HA -0.149 4.595 4.740 0.007 0.000 0.183 116 N C 1.402 176.912 175.510 -0.001 0.000 1.022 116 N CA 1.115 54.191 53.050 0.044 0.000 0.883 116 N CB -0.254 38.250 38.487 0.028 0.000 0.965 116 N HN 0.355 nan 8.380 nan 0.000 0.438 117 K N -0.511 119.849 120.400 -0.068 0.000 2.367 117 K HA 0.272 4.596 4.320 0.007 0.000 0.194 117 K C 0.120 176.601 176.600 -0.199 0.000 1.027 117 K CA 0.218 56.445 56.287 -0.100 0.000 1.075 117 K CB 0.521 32.946 32.500 -0.125 0.000 0.845 117 K HN 0.088 nan 8.250 nan 0.000 0.529 118 M N 2.264 121.709 119.600 -0.258 0.000 2.006 118 M HA 0.279 4.763 4.480 0.007 0.000 0.314 118 M C -1.038 175.260 176.300 -0.003 0.000 0.926 118 M CA -0.480 54.561 55.300 -0.432 0.000 0.906 118 M CB 1.261 33.408 32.600 -0.754 0.000 1.422 118 M HN -0.256 nan 8.290 nan 0.000 0.397 119 K N 1.206 121.666 120.400 0.100 0.000 2.375 119 K HA 0.498 4.822 4.320 0.007 0.000 0.249 119 K C -0.374 176.353 176.600 0.212 0.000 0.942 119 K CA -0.675 55.706 56.287 0.156 0.000 0.806 119 K CB 2.453 35.023 32.500 0.117 0.000 1.227 119 K HN 0.397 nan 8.250 nan 0.000 0.430 120 T N 2.653 117.354 114.554 0.246 0.000 2.832 120 T HA 0.197 4.551 4.350 0.007 0.000 0.296 120 T C -1.606 173.242 174.700 0.247 0.000 0.968 120 T CA -1.640 60.658 62.100 0.330 0.000 1.107 120 T CB 0.475 69.608 68.868 0.442 0.000 0.916 120 T HN 0.246 nan 8.240 nan 0.000 0.517 121 P HA 0.183 nan 4.420 nan 0.000 0.245 121 P C 0.036 177.452 177.300 0.193 0.000 1.212 121 P CA 0.487 63.684 63.100 0.161 0.000 0.774 121 P CB 0.403 32.160 31.700 0.094 0.000 0.999 122 E N -0.246 120.116 120.200 0.269 0.000 2.375 122 E HA 0.210 4.564 4.350 0.007 0.000 0.280 122 E C -0.907 175.783 176.600 0.151 0.000 0.972 122 E CA -0.823 55.700 56.400 0.205 0.000 0.782 122 E CB 1.218 31.106 29.700 0.314 0.000 1.229 122 E HN -0.227 nan 8.360 nan 0.000 0.439 123 N N 2.178 120.878 118.700 0.001 0.000 2.411 123 N HA 0.125 4.869 4.740 0.007 0.000 0.265 123 N C -0.642 174.899 175.510 0.052 0.000 1.266 123 N CA 0.671 53.671 53.050 -0.083 0.000 0.889 123 N CB 0.101 38.226 38.487 -0.602 0.000 1.069 123 N HN 0.403 nan 8.380 nan 0.000 0.476 124 I N 2.109 122.822 120.570 0.239 0.000 2.686 124 I HA 0.301 4.475 4.170 0.007 0.000 0.295 124 I C -0.943 175.230 176.117 0.093 0.000 1.114 124 I CA -0.789 60.558 61.300 0.078 0.000 1.038 124 I CB 1.273 39.252 38.000 -0.035 0.000 1.238 124 I HN 0.198 nan 8.210 nan 0.000 0.420 125 M N 7.673 127.249 119.600 -0.040 0.000 2.146 125 M HA 0.430 4.914 4.480 0.007 0.000 0.357 125 M C -0.894 175.299 176.300 -0.179 0.000 1.261 125 M CA -0.064 55.118 55.300 -0.196 0.000 1.106 125 M CB 0.494 32.937 32.600 -0.262 0.000 1.612 125 M HN 0.397 nan 8.290 nan 0.000 0.470 126 L N 3.209 124.289 121.223 -0.238 0.000 2.341 126 L HA 0.679 5.023 4.340 0.007 0.000 0.267 126 L C -1.102 175.591 176.870 -0.295 0.000 1.009 126 L CA -0.655 54.155 54.840 -0.050 0.000 0.819 126 L CB 1.917 44.057 42.059 0.135 0.000 1.323 126 L HN 0.448 nan 8.230 nan 0.000 0.425 127 F N 0.810 120.795 119.950 0.059 0.000 2.551 127 F HA 0.711 5.242 4.527 0.006 0.000 0.316 127 F C -0.034 175.611 175.800 -0.258 0.000 1.089 127 F CA -0.685 57.261 58.000 -0.091 0.000 0.915 127 F CB 1.999 40.990 39.000 -0.014 0.000 1.186 127 F HN 0.398 nan 8.300 nan 0.000 0.456 128 R N 0.625 120.887 120.500 -0.397 0.000 2.739 128 R HA 0.873 5.217 4.340 0.007 0.000 0.271 128 R C -1.107 174.657 176.300 -0.894 0.000 1.010 128 R CA -1.298 54.084 56.100 -1.197 0.000 0.897 128 R CB 1.675 31.405 30.300 -0.950 0.000 1.236 128 R HN 0.784 nan 8.270 nan 0.000 0.466 129 G N 0.538 108.720 108.800 -1.030 0.000 2.389 129 G HA2 0.499 4.463 3.960 0.007 0.000 0.328 129 G HA3 0.499 4.463 3.960 0.007 0.000 0.328 129 G C -1.203 173.577 174.900 -0.200 0.000 1.133 129 G CA -0.444 44.498 45.100 -0.263 0.000 0.891 129 G HN 0.584 nan 8.290 nan 0.000 0.485 130 D N 0.227 120.514 120.400 -0.190 0.000 2.645 130 D HA 0.277 4.921 4.640 0.007 0.000 0.228 130 D C -0.885 175.402 176.300 -0.022 0.000 1.148 130 D CA -0.401 53.513 54.000 -0.145 0.000 0.860 130 D CB 2.809 43.361 40.800 -0.413 0.000 1.548 130 D HN 0.250 nan 8.370 nan 0.000 0.460 131 D N 0.454 120.886 120.400 0.053 0.000 2.388 131 D HA 0.190 4.834 4.640 0.007 0.000 0.254 131 D C -1.452 174.923 176.300 0.125 0.000 1.111 131 D CA -1.497 52.553 54.000 0.083 0.000 0.993 131 D CB 1.114 41.969 40.800 0.092 0.000 1.118 131 D HN -0.059 nan 8.370 nan 0.000 0.502 132 P HA -0.161 nan 4.420 nan 0.000 0.217 132 P C 0.943 178.363 177.300 0.201 0.000 1.151 132 P CA 1.611 64.807 63.100 0.161 0.000 0.849 132 P CB 0.120 31.921 31.700 0.169 0.000 0.787 133 A N -1.442 121.490 122.820 0.186 0.000 2.070 133 A HA -0.234 4.090 4.320 0.007 0.000 0.220 133 A C 2.135 179.830 177.584 0.185 0.000 1.159 133 A CA 1.213 53.362 52.037 0.186 0.000 0.656 133 A CB -1.861 17.229 19.000 0.150 0.000 0.800 133 A HN 0.213 nan 8.150 nan 0.000 0.453 134 Y N 0.487 120.824 120.300 0.062 0.000 2.241 134 Y HA -0.166 4.388 4.550 0.006 0.000 0.286 134 Y C 1.601 177.487 175.900 -0.024 0.000 1.166 134 Y CA 1.882 59.989 58.100 0.012 0.000 1.203 134 Y CB -0.225 38.210 38.460 -0.041 0.000 0.977 134 Y HN 0.245 nan 8.280 nan 0.000 0.529 135 L N -0.003 121.156 121.223 -0.107 0.000 2.554 135 L HA 0.247 4.591 4.340 0.007 0.000 0.226 135 L C 0.840 177.895 176.870 0.310 0.000 1.137 135 L CA 0.434 55.183 54.840 -0.151 0.000 0.863 135 L CB -0.653 41.150 42.059 -0.428 0.000 0.985 135 L HN 0.433 nan 8.230 nan 0.000 0.451 136 G N -1.022 107.952 108.800 0.290 0.000 2.402 136 G HA2 -0.141 3.823 3.960 0.007 0.000 0.666 136 G HA3 -0.141 3.823 3.960 0.007 0.000 0.666 136 G C 0.458 175.529 174.900 0.284 0.000 1.402 136 G CA -0.235 45.062 45.100 0.329 0.000 0.920 136 G HN 0.027 nan 8.290 nan 0.000 0.651 137 T N -1.399 113.253 114.554 0.163 0.000 2.849 137 T HA -0.141 4.213 4.350 0.007 0.000 0.270 137 T C 1.899 176.641 174.700 0.070 0.000 1.066 137 T CA 2.128 64.294 62.100 0.110 0.000 1.130 137 T CB -0.180 68.729 68.868 0.068 0.000 0.864 137 T HN 0.979 nan 8.240 nan 0.000 0.481 138 E N 0.699 120.905 120.200 0.011 0.000 2.418 138 E HA -0.064 4.290 4.350 0.007 0.000 0.197 138 E C 1.195 177.629 176.600 -0.276 0.000 1.026 138 E CA 0.623 56.925 56.400 -0.163 0.000 0.862 138 E CB -0.557 28.972 29.700 -0.286 0.000 0.799 138 E HN 0.653 nan 8.360 nan 0.000 0.518 139 F N 1.146 121.134 119.950 0.063 0.000 2.746 139 F HA 0.178 4.709 4.527 0.006 0.000 0.297 139 F C 2.640 178.484 175.800 0.072 0.000 1.113 139 F CA 0.006 58.052 58.000 0.076 0.000 1.367 139 F CB 0.093 39.157 39.000 0.106 0.000 1.111 139 F HN -0.020 nan 8.300 nan 0.000 0.590 140 Q N 0.909 120.834 119.800 0.207 0.000 2.062 140 Q HA -0.232 4.112 4.340 0.007 0.000 0.209 140 Q C 0.882 176.953 176.000 0.119 0.000 0.996 140 Q CA 1.982 57.877 55.803 0.153 0.000 0.859 140 Q CB -0.040 28.765 28.738 0.111 0.000 0.920 140 Q HN 0.276 nan 8.270 nan 0.000 0.415 141 N N -1.164 117.588 118.700 0.087 0.000 2.238 141 N HA 0.076 4.820 4.740 0.007 0.000 0.222 141 N C -0.080 175.469 175.510 0.065 0.000 1.133 141 N CA 0.241 53.331 53.050 0.066 0.000 0.854 141 N CB 1.243 39.756 38.487 0.043 0.000 1.041 141 N HN 0.102 nan 8.380 nan 0.000 0.510 142 T N -0.062 114.547 114.554 0.092 0.000 2.966 142 T HA 0.272 4.626 4.350 0.007 0.000 0.254 142 T C 1.647 176.436 174.700 0.149 0.000 0.961 142 T CA -0.326 61.822 62.100 0.080 0.000 0.915 142 T CB 0.759 69.628 68.868 0.003 0.000 1.186 142 T HN 0.064 nan 8.240 nan 0.000 0.505 143 L N 0.878 122.231 121.223 0.217 0.000 2.083 143 L HA 0.107 4.451 4.340 0.007 0.000 0.209 143 L C -0.209 176.753 176.870 0.153 0.000 1.083 143 L CA 1.129 56.117 54.840 0.247 0.000 0.752 143 L CB 0.017 42.213 42.059 0.228 0.000 0.899 143 L HN 0.187 nan 8.230 nan 0.000 0.433 144 L N 0.469 121.758 121.223 0.110 0.000 2.307 144 L HA 0.239 4.583 4.340 0.007 0.000 0.282 144 L C 0.246 177.152 176.870 0.060 0.000 1.051 144 L CA -0.108 54.776 54.840 0.073 0.000 0.804 144 L CB 0.924 43.019 42.059 0.059 0.000 1.197 144 L HN 0.032 nan 8.230 nan 0.000 0.431 145 N N 0.627 119.356 118.700 0.047 0.000 2.444 145 N HA 0.075 4.819 4.740 0.007 0.000 0.255 145 N C 1.001 176.528 175.510 0.029 0.000 1.255 145 N CA -0.048 53.024 53.050 0.036 0.000 0.933 145 N CB 0.939 39.443 38.487 0.028 0.000 1.143 145 N HN 0.540 nan 8.380 nan 0.000 0.453 146 S N 0.625 116.339 115.700 0.024 0.000 2.400 146 S HA -0.174 4.300 4.470 0.007 0.000 0.232 146 S C 1.254 175.864 174.600 0.016 0.000 1.025 146 S CA 1.198 59.409 58.200 0.020 0.000 0.993 146 S CB -0.298 62.912 63.200 0.017 0.000 0.808 146 S HN 0.688 nan 8.310 nan 0.000 0.478 147 N N 0.531 119.240 118.700 0.014 0.000 2.383 147 N HA 0.168 4.912 4.740 0.007 0.000 0.192 147 N C 0.992 176.506 175.510 0.007 0.000 1.141 147 N CA 0.911 53.966 53.050 0.009 0.000 0.851 147 N CB -0.317 38.174 38.487 0.006 0.000 0.976 147 N HN 0.367 nan 8.380 nan 0.000 0.465 148 G N -0.681 108.126 108.800 0.011 0.000 2.217 148 G HA2 -0.306 3.658 3.960 0.007 0.000 0.246 148 G HA3 -0.306 3.658 3.960 0.007 0.000 0.246 148 G C 0.268 175.171 174.900 0.004 0.000 0.990 148 G CA 0.508 45.613 45.100 0.010 0.000 0.627 148 G HN 0.809 nan 8.290 nan 0.000 0.522 149 T N 0.040 114.595 114.554 0.001 0.000 2.828 149 T HA 0.625 4.979 4.350 0.007 0.000 0.290 149 T C 0.763 175.463 174.700 -0.001 0.000 1.019 149 T CA -0.627 61.466 62.100 -0.011 0.000 1.031 149 T CB 1.452 70.311 68.868 -0.015 0.000 1.001 149 T HN 0.403 nan 8.240 nan 0.000 0.531 150 I N 2.947 123.504 120.570 -0.023 0.000 2.533 150 I HA 0.079 4.253 4.170 0.007 0.000 0.284 150 I C 1.205 177.340 176.117 0.031 0.000 1.109 150 I CA -0.376 60.925 61.300 0.000 0.000 1.412 150 I CB -0.375 37.585 38.000 -0.066 0.000 1.396 150 I HN 0.826 nan 8.210 nan 0.000 0.543 151 N N 6.400 125.150 118.700 0.083 0.000 2.447 151 N HA -0.023 4.721 4.740 0.007 0.000 0.263 151 N C 0.832 176.435 175.510 0.155 0.000 1.226 151 N CA 0.069 53.180 53.050 0.102 0.000 0.906 151 N CB 0.909 39.461 38.487 0.109 0.000 1.060 151 N HN 0.496 nan 8.380 nan 0.000 0.468 152 K N 1.972 122.453 120.400 0.136 0.000 2.148 152 K HA -0.076 4.248 4.320 0.007 0.000 0.204 152 K C 1.652 178.381 176.600 0.214 0.000 1.050 152 K CA 1.287 57.695 56.287 0.202 0.000 0.942 152 K CB 0.091 32.676 32.500 0.143 0.000 0.724 152 K HN 0.572 nan 8.250 nan 0.000 0.446 153 T N 1.173 115.815 114.554 0.147 0.000 2.674 153 T HA -0.167 4.187 4.350 0.007 0.000 0.265 153 T C 2.020 176.818 174.700 0.163 0.000 1.039 153 T CA 1.497 63.669 62.100 0.119 0.000 1.150 153 T CB -0.271 68.644 68.868 0.078 0.000 0.864 153 T HN 0.323 nan 8.240 nan 0.000 0.427 154 A N 1.244 124.193 122.820 0.214 0.000 1.883 154 A HA -0.075 4.249 4.320 0.007 0.000 0.217 154 A C 2.032 179.866 177.584 0.416 0.000 1.186 154 A CA 1.615 53.863 52.037 0.351 0.000 0.624 154 A CB -1.038 18.179 19.000 0.361 0.000 0.822 154 A HN 0.474 nan 8.150 nan 0.000 0.444 155 F N 1.126 121.171 119.950 0.157 0.000 2.095 155 F HA -0.174 4.357 4.527 0.006 0.000 0.298 155 F C 2.226 178.077 175.800 0.085 0.000 1.104 155 F CA 2.177 60.229 58.000 0.087 0.000 1.232 155 F CB -0.280 38.751 39.000 0.051 0.000 0.987 155 F HN 0.238 nan 8.300 nan 0.000 0.475 156 E N 0.777 120.919 120.200 -0.098 0.000 2.085 156 E HA -0.215 4.139 4.350 0.007 0.000 0.194 156 E C 2.197 178.733 176.600 -0.106 0.000 0.994 156 E CA 1.383 57.662 56.400 -0.202 0.000 0.801 156 E CB -0.434 29.239 29.700 -0.045 0.000 0.743 156 E HN 0.521 nan 8.360 nan 0.000 0.453 157 K N 0.458 120.889 120.400 0.052 0.000 2.057 157 K HA -0.063 4.261 4.320 0.007 0.000 0.207 157 K C 2.160 178.870 176.600 0.183 0.000 1.049 157 K CA 1.158 57.528 56.287 0.138 0.000 0.931 157 K CB -0.119 32.513 32.500 0.220 0.000 0.714 157 K HN 0.047 nan 8.250 nan 0.000 0.440 158 A N 1.635 124.542 122.820 0.145 0.000 1.930 158 A HA -0.179 4.145 4.320 0.007 0.000 0.217 158 A C 2.011 179.573 177.584 -0.036 0.000 1.175 158 A CA 1.396 53.394 52.037 -0.066 0.000 0.627 158 A CB -0.276 18.536 19.000 -0.313 0.000 0.815 158 A HN 0.163 nan 8.150 nan 0.000 0.443 159 K N -0.437 119.837 120.400 -0.210 0.000 2.026 159 K HA -0.102 4.222 4.320 0.007 0.000 0.208 159 K C 2.275 178.793 176.600 -0.137 0.000 1.048 159 K CA 1.134 57.276 56.287 -0.242 0.000 0.929 159 K CB -0.306 31.899 32.500 -0.491 0.000 0.713 159 K HN 0.408 nan 8.250 nan 0.000 0.439 160 A N 1.454 124.196 122.820 -0.129 0.000 1.908 160 A HA -0.239 4.085 4.320 0.007 0.000 0.218 160 A C 2.004 179.503 177.584 -0.143 0.000 1.181 160 A CA 1.907 53.881 52.037 -0.105 0.000 0.627 160 A CB -0.429 18.525 19.000 -0.077 0.000 0.818 160 A HN 0.308 nan 8.150 nan 0.000 0.445 161 K N -2.332 117.948 120.400 -0.200 0.000 2.097 161 K HA -0.063 4.261 4.320 0.007 0.000 0.205 161 K C 1.004 177.242 176.600 -0.604 0.000 1.050 161 K CA 1.628 57.640 56.287 -0.459 0.000 0.938 161 K CB -0.122 31.994 32.500 -0.641 0.000 0.718 161 K HN 0.453 nan 8.250 nan 0.000 0.442 162 F N -0.358 119.525 119.950 -0.111 0.000 2.747 162 F HA 0.206 4.737 4.527 0.006 0.000 0.305 162 F C 0.240 175.952 175.800 -0.146 0.000 1.065 162 F CA -0.771 57.149 58.000 -0.133 0.000 1.230 162 F CB 0.047 38.965 39.000 -0.138 0.000 1.027 162 F HN -0.121 nan 8.300 nan 0.000 0.607 163 L N 1.995 123.237 121.223 0.031 0.000 2.490 163 L HA 0.119 4.463 4.340 0.007 0.000 0.274 163 L C 0.579 177.408 176.870 -0.069 0.000 1.201 163 L CA 0.172 54.993 54.840 -0.031 0.000 0.869 163 L CB -0.099 41.932 42.059 -0.048 0.000 1.123 163 L HN 0.317 nan 8.230 nan 0.000 0.484 164 N N 2.058 120.687 118.700 -0.118 0.000 2.747 164 N HA -0.218 4.526 4.740 0.007 0.000 0.249 164 N C -0.886 174.533 175.510 -0.152 0.000 1.107 164 N CA 1.063 54.060 53.050 -0.087 0.000 0.707 164 N CB -0.962 37.555 38.487 0.050 0.000 1.054 164 N HN 0.664 nan 8.380 nan 0.000 0.555 165 K N -0.058 120.118 120.400 -0.372 0.000 2.435 165 K HA 0.361 4.685 4.320 0.007 0.000 0.251 165 K C -0.889 175.553 176.600 -0.263 0.000 0.954 165 K CA -0.853 55.322 56.287 -0.187 0.000 0.820 165 K CB 1.534 33.987 32.500 -0.078 0.000 1.292 165 K HN -0.146 nan 8.250 nan 0.000 0.436 166 D N 1.613 122.007 120.400 -0.009 0.000 2.382 166 D HA 0.140 4.784 4.640 0.007 0.000 0.245 166 D C -0.412 175.788 176.300 -0.167 0.000 1.120 166 D CA 0.193 54.177 54.000 -0.027 0.000 0.890 166 D CB 0.868 41.684 40.800 0.028 0.000 1.201 166 D HN 0.269 nan 8.370 nan 0.000 0.433 167 R N 1.836 122.107 120.500 -0.381 0.000 2.575 167 R HA 0.465 4.808 4.340 0.007 0.000 0.293 167 R C -1.630 174.288 176.300 -0.637 0.000 0.983 167 R CA -0.873 54.925 56.100 -0.503 0.000 0.887 167 R CB 0.936 30.858 30.300 -0.629 0.000 1.184 167 R HN 0.268 nan 8.270 nan 0.000 0.445 168 L N 3.237 124.182 121.223 -0.463 0.000 2.282 168 L HA 0.465 4.809 4.340 0.007 0.000 0.288 168 L C -0.926 175.571 176.870 -0.621 0.000 1.033 168 L CA -0.180 54.347 54.840 -0.521 0.000 0.807 168 L CB 1.450 43.193 42.059 -0.525 0.000 1.209 168 L HN 0.665 nan 8.230 nan 0.000 0.423 169 E N 3.382 123.300 120.200 -0.471 0.000 2.113 169 E HA 0.229 4.583 4.350 0.007 0.000 0.273 169 E C -0.452 175.900 176.600 -0.413 0.000 0.924 169 E CA -0.083 56.126 56.400 -0.318 0.000 0.764 169 E CB 0.685 30.402 29.700 0.027 0.000 1.104 169 E HN 0.546 nan 8.360 nan 0.000 0.406 170 Y N 2.324 122.562 120.300 -0.102 0.000 2.337 170 Y HA 0.195 4.751 4.550 0.009 0.000 0.293 170 Y C 1.540 177.419 175.900 -0.036 0.000 1.123 170 Y CA 0.982 59.023 58.100 -0.099 0.000 1.201 170 Y CB -0.343 38.102 38.460 -0.027 0.000 1.011 170 Y HN 0.544 nan 8.280 nan 0.000 0.545 171 G N -1.380 107.510 108.800 0.149 0.000 2.599 171 G HA2 0.232 4.196 3.960 0.007 0.000 0.264 171 G HA3 0.232 4.196 3.960 0.007 0.000 0.264 171 G C -1.072 173.849 174.900 0.035 0.000 1.200 171 G CA -0.579 44.611 45.100 0.150 0.000 0.896 171 G HN 0.100 nan 8.290 nan 0.000 0.536 172 Y N -1.037 119.389 120.300 0.211 0.000 2.457 172 Y HA 0.260 4.813 4.550 0.005 0.000 0.341 172 Y C 0.959 176.945 175.900 0.143 0.000 1.240 172 Y CA 0.258 58.432 58.100 0.124 0.000 1.437 172 Y CB 0.635 39.122 38.460 0.044 0.000 1.328 172 Y HN 0.140 nan 8.280 nan 0.000 0.588 173 I N 1.891 122.577 120.570 0.193 0.000 2.354 173 I HA 0.191 4.365 4.170 0.007 0.000 0.286 173 I C -0.508 175.711 176.117 0.170 0.000 1.007 173 I CA -0.365 61.002 61.300 0.112 0.000 1.167 173 I CB 0.906 38.827 38.000 -0.132 0.000 1.320 173 I HN 0.492 nan 8.210 nan 0.000 0.458 174 S N 4.545 120.414 115.700 0.281 0.000 2.474 174 S HA 0.445 4.919 4.470 0.007 0.000 0.276 174 S C 0.351 175.133 174.600 0.304 0.000 1.227 174 S CA -0.535 57.865 58.200 0.335 0.000 1.050 174 S CB 0.786 64.244 63.200 0.429 0.000 0.939 174 S HN 0.786 nan 8.310 nan 0.000 0.490 175 T N -0.155 114.582 114.554 0.305 0.000 2.831 175 T HA 0.769 5.123 4.350 0.007 0.000 0.287 175 T C -0.395 174.578 174.700 0.456 0.000 1.070 175 T CA -0.851 61.437 62.100 0.314 0.000 1.010 175 T CB 1.778 70.781 68.868 0.225 0.000 1.264 175 T HN 0.399 nan 8.240 nan 0.000 0.532 176 S N -0.954 115.050 115.700 0.507 0.000 2.568 176 S HA 0.521 4.995 4.470 0.007 0.000 0.293 176 S C 0.892 175.767 174.600 0.459 0.000 1.089 176 S CA -0.996 57.478 58.200 0.456 0.000 0.945 176 S CB 1.073 64.548 63.200 0.458 0.000 1.077 176 S HN 0.715 nan 8.310 nan 0.000 0.485 177 L N 2.047 123.511 121.223 0.401 0.000 2.265 177 L HA 0.066 4.410 4.340 0.007 0.000 0.215 177 L C 0.653 177.780 176.870 0.429 0.000 1.117 177 L CA 1.053 56.143 54.840 0.417 0.000 0.782 177 L CB -0.254 41.997 42.059 0.319 0.000 0.914 177 L HN 0.532 nan 8.230 nan 0.000 0.441 178 M N -2.032 117.698 119.600 0.216 0.000 2.667 178 M HA 0.222 4.706 4.480 0.007 0.000 0.286 178 M C -0.516 175.520 176.300 -0.439 0.000 1.270 178 M CA -0.728 54.437 55.300 -0.226 0.000 0.826 178 M CB 1.674 34.208 32.600 -0.110 0.000 1.743 178 M HN -0.290 nan 8.290 nan 0.000 0.460 179 N N 1.947 120.155 118.700 -0.820 0.000 2.671 179 N HA 0.263 5.007 4.740 0.007 0.000 0.274 179 N C -1.045 174.389 175.510 -0.126 0.000 1.188 179 N CA -0.256 52.547 53.050 -0.411 0.000 1.065 179 N CB -0.262 37.961 38.487 -0.439 0.000 1.415 179 N HN 0.502 nan 8.380 nan 0.000 0.511 180 V N 0.540 120.457 119.914 0.005 0.000 3.133 180 V HA 0.242 4.366 4.120 0.007 0.000 0.305 180 V C 1.499 177.571 176.094 -0.036 0.000 1.084 180 V CA -0.439 61.843 62.300 -0.029 0.000 1.089 180 V CB 0.793 32.587 31.823 -0.050 0.000 1.073 180 V HN 0.402 nan 8.190 nan 0.000 0.477 181 S N 0.373 116.035 115.700 -0.064 0.000 2.392 181 S HA -0.290 4.184 4.470 0.007 0.000 0.232 181 S C 1.737 176.288 174.600 -0.081 0.000 1.041 181 S CA 2.097 60.261 58.200 -0.059 0.000 1.026 181 S CB -0.610 62.553 63.200 -0.062 0.000 0.845 181 S HN 0.966 nan 8.310 nan 0.000 0.465 182 Q N -0.451 119.243 119.800 -0.178 0.000 2.173 182 Q HA -0.199 4.145 4.340 0.007 0.000 0.208 182 Q C 1.225 177.097 176.000 -0.213 0.000 0.989 182 Q CA 1.647 57.274 55.803 -0.293 0.000 0.872 182 Q CB -0.104 28.294 28.738 -0.566 0.000 0.909 182 Q HN 0.569 nan 8.270 nan 0.000 0.420 183 F N -1.254 118.690 119.950 -0.009 0.000 2.653 183 F HA 0.342 4.872 4.527 0.006 0.000 0.288 183 F C 2.095 177.880 175.800 -0.025 0.000 1.121 183 F CA 0.270 58.264 58.000 -0.010 0.000 1.384 183 F CB -0.585 38.419 39.000 0.007 0.000 1.115 183 F HN 0.087 nan 8.300 nan 0.000 0.599 184 A N 0.026 122.931 122.820 0.143 0.000 2.121 184 A HA 0.079 4.403 4.320 0.007 0.000 0.218 184 A C 2.367 179.972 177.584 0.035 0.000 1.154 184 A CA 1.586 53.660 52.037 0.062 0.000 0.679 184 A CB -1.292 17.715 19.000 0.011 0.000 0.795 184 A HN 0.346 nan 8.150 nan 0.000 0.458 185 G N -1.018 107.805 108.800 0.038 0.000 3.042 185 G HA2 0.125 4.089 3.960 0.007 0.000 0.212 185 G HA3 0.125 4.089 3.960 0.007 0.000 0.212 185 G C 0.774 175.691 174.900 0.029 0.000 1.166 185 G CA -0.492 44.621 45.100 0.022 0.000 0.767 185 G HN 0.319 nan 8.290 nan 0.000 0.546 186 R N 0.490 121.019 120.500 0.048 0.000 2.615 186 R HA 0.168 4.512 4.340 0.007 0.000 0.270 186 R C -1.608 174.699 176.300 0.011 0.000 1.081 186 R CA -1.555 54.569 56.100 0.040 0.000 1.154 186 R CB 0.757 31.094 30.300 0.062 0.000 1.063 186 R HN 0.008 nan 8.270 nan 0.000 0.519 187 P HA 0.040 nan 4.420 nan 0.000 0.233 187 P C 0.131 177.415 177.300 -0.026 0.000 1.167 187 P CA 1.059 64.158 63.100 -0.003 0.000 0.770 187 P CB 0.441 32.153 31.700 0.020 0.000 0.837 188 I N 0.775 121.316 120.570 -0.049 0.000 2.447 188 I HA 0.291 4.465 4.170 0.007 0.000 0.287 188 I C -0.250 175.768 176.117 -0.165 0.000 1.023 188 I CA -0.964 60.276 61.300 -0.099 0.000 1.083 188 I CB 2.206 40.143 38.000 -0.106 0.000 1.245 188 I HN -0.296 nan 8.210 nan 0.000 0.434 189 I N 4.996 125.471 120.570 -0.159 0.000 2.378 189 I HA 0.361 4.535 4.170 0.007 0.000 0.291 189 I C 0.037 175.983 176.117 -0.284 0.000 0.992 189 I CA -0.306 60.883 61.300 -0.184 0.000 1.154 189 I CB 1.623 39.579 38.000 -0.073 0.000 1.315 189 I HN 0.483 nan 8.210 nan 0.000 0.448 190 T N 6.638 120.925 114.554 -0.446 0.000 2.779 190 T HA 0.386 4.740 4.350 0.007 0.000 0.280 190 T C 0.067 174.320 174.700 -0.745 0.000 0.987 190 T CA -0.778 60.908 62.100 -0.689 0.000 0.966 190 T CB 1.289 69.525 68.868 -1.054 0.000 0.933 190 T HN 0.340 nan 8.240 nan 0.000 0.442 191 K N 2.806 122.780 120.400 -0.710 0.000 2.316 191 K HA 0.417 4.741 4.320 0.007 0.000 0.267 191 K C -1.040 175.111 176.600 -0.748 0.000 1.025 191 K CA -0.489 55.340 56.287 -0.762 0.000 0.896 191 K CB 0.767 32.923 32.500 -0.573 0.000 1.124 191 K HN 0.405 nan 8.250 nan 0.000 0.451 192 F N 2.493 122.147 119.950 -0.493 0.000 2.411 192 F HA 0.240 4.771 4.527 0.007 0.000 0.350 192 F C 0.637 176.188 175.800 -0.416 0.000 1.114 192 F CA -0.701 57.057 58.000 -0.403 0.000 1.135 192 F CB 0.985 39.777 39.000 -0.347 0.000 1.120 192 F HN 0.134 nan 8.300 nan 0.000 0.495 193 K N 3.559 123.788 120.400 -0.285 0.000 2.273 193 K HA 0.451 4.775 4.320 0.007 0.000 0.287 193 K C -0.974 175.455 176.600 -0.284 0.000 1.089 193 K CA -0.393 55.481 56.287 -0.688 0.000 0.909 193 K CB 1.144 32.921 32.500 -1.205 0.000 1.123 193 K HN 0.324 nan 8.250 nan 0.000 0.473 194 V N 2.918 122.835 119.914 0.006 0.000 2.370 194 V HA 0.317 4.441 4.120 0.007 0.000 0.283 194 V C 0.217 176.531 176.094 0.366 0.000 1.023 194 V CA -0.965 61.438 62.300 0.171 0.000 0.857 194 V CB 1.316 33.210 31.823 0.117 0.000 0.985 194 V HN 0.847 nan 8.190 nan 0.000 0.443 195 A N 4.483 127.483 122.820 0.300 0.000 2.371 195 A HA 0.419 4.743 4.320 0.007 0.000 0.257 195 A C 0.421 178.087 177.584 0.138 0.000 1.089 195 A CA -0.340 51.829 52.037 0.221 0.000 0.794 195 A CB 0.163 19.257 19.000 0.157 0.000 1.029 195 A HN 0.909 nan 8.150 nan 0.000 0.488 196 K N 0.818 121.264 120.400 0.077 0.000 2.543 196 K HA 0.159 4.483 4.320 0.007 0.000 0.279 196 K C 1.216 177.869 176.600 0.088 0.000 1.001 196 K CA 1.436 57.774 56.287 0.086 0.000 1.088 196 K CB -0.279 32.245 32.500 0.040 0.000 0.863 196 K HN 1.773 nan 8.250 nan 0.000 0.488 197 G N 2.166 111.030 108.800 0.107 0.000 2.225 197 G HA2 -0.272 3.692 3.960 0.007 0.000 0.254 197 G HA3 -0.272 3.692 3.960 0.007 0.000 0.254 197 G C -0.016 174.938 174.900 0.090 0.000 0.988 197 G CA 0.283 45.436 45.100 0.089 0.000 0.625 197 G HN 0.673 nan 8.290 nan 0.000 0.527 198 S N 0.960 116.722 115.700 0.102 0.000 2.572 198 S HA 0.377 4.851 4.470 0.007 0.000 0.279 198 S C 0.620 175.277 174.600 0.096 0.000 1.341 198 S CA -0.065 58.185 58.200 0.083 0.000 1.043 198 S CB 0.896 64.145 63.200 0.083 0.000 0.887 198 S HN 0.464 nan 8.310 nan 0.000 0.516 199 K N 1.800 122.232 120.400 0.053 0.000 2.412 199 K HA 0.411 4.735 4.320 0.007 0.000 0.284 199 K C -0.298 176.361 176.600 0.098 0.000 1.046 199 K CA 0.087 56.425 56.287 0.085 0.000 0.999 199 K CB 0.313 32.793 32.500 -0.033 0.000 0.941 199 K HN 0.650 nan 8.250 nan 0.000 0.474 200 A N 2.166 125.150 122.820 0.272 0.000 2.547 200 A HA 0.517 4.841 4.320 0.007 0.000 0.300 200 A C -0.720 177.078 177.584 0.357 0.000 1.061 200 A CA -0.646 51.582 52.037 0.319 0.000 0.808 200 A CB 1.350 20.516 19.000 0.276 0.000 1.304 200 A HN 0.695 nan 8.150 nan 0.000 0.393 201 G N 0.569 109.592 108.800 0.371 0.000 2.478 201 G HA2 0.527 4.491 3.960 0.007 0.000 0.317 201 G HA3 0.527 4.491 3.960 0.007 0.000 0.317 201 G C -1.049 174.104 174.900 0.421 0.000 1.259 201 G CA -0.491 44.748 45.100 0.232 0.000 0.933 201 G HN 0.957 nan 8.290 nan 0.000 0.478 202 Y N 4.366 124.968 120.300 0.503 0.000 2.539 202 Y HA 0.360 4.915 4.550 0.007 0.000 0.352 202 Y C 1.292 177.409 175.900 0.361 0.000 1.004 202 Y CA -0.837 57.503 58.100 0.401 0.000 1.278 202 Y CB 0.697 39.364 38.460 0.345 0.000 1.136 202 Y HN 0.513 nan 8.280 nan 0.000 0.528 203 I N 0.968 121.462 120.570 -0.128 0.000 4.082 203 I HA 0.132 4.306 4.170 0.007 0.000 0.337 203 I C 1.536 177.472 176.117 -0.303 0.000 1.352 203 I CA 0.033 61.272 61.300 -0.103 0.000 1.097 203 I CB 0.138 38.140 38.000 0.003 0.000 1.048 203 I HN 0.464 nan 8.210 nan 0.000 0.393 204 D N 3.644 123.673 120.400 -0.619 0.000 2.157 204 D HA -0.187 4.456 4.640 0.007 0.000 0.191 204 D C -0.398 175.698 176.300 -0.340 0.000 1.004 204 D CA 2.377 56.081 54.000 -0.493 0.000 0.854 204 D CB -0.864 39.533 40.800 -0.672 0.000 0.936 204 D HN 0.302 nan 8.370 nan 0.000 0.446 205 P HA 0.021 nan 4.420 nan 0.000 0.220 205 P C 1.957 179.068 177.300 -0.315 0.000 1.152 205 P CA 0.400 63.261 63.100 -0.397 0.000 0.812 205 P CB -0.026 31.245 31.700 -0.715 0.000 0.792 206 I N -1.656 118.736 120.570 -0.297 0.000 2.493 206 I HA -0.092 4.082 4.170 0.007 0.000 0.254 206 I C 0.491 176.600 176.117 -0.012 0.000 1.160 206 I CA 0.955 62.204 61.300 -0.085 0.000 1.445 206 I CB 0.201 38.221 38.000 0.033 0.000 1.086 206 I HN -0.032 nan 8.210 nan 0.000 0.433 207 S N -1.295 114.398 115.700 -0.012 0.000 2.546 207 S HA 0.555 5.029 4.470 0.007 0.000 0.272 207 S C 0.480 175.122 174.600 0.070 0.000 1.140 207 S CA -0.225 58.025 58.200 0.084 0.000 0.920 207 S CB 1.750 65.030 63.200 0.134 0.000 1.083 207 S HN 0.195 nan 8.310 nan 0.000 0.476 208 A N 3.203 126.082 122.820 0.098 0.000 2.121 208 A HA 0.187 4.511 4.320 0.007 0.000 0.218 208 A C 1.041 178.530 177.584 -0.158 0.000 1.154 208 A CA 0.971 52.966 52.037 -0.070 0.000 0.679 208 A CB -0.705 18.194 19.000 -0.169 0.000 0.795 208 A HN 0.812 nan 8.150 nan 0.000 0.458 209 F N -0.010 119.914 119.950 -0.043 0.000 2.743 209 F HA 0.337 4.869 4.527 0.008 0.000 0.297 209 F C 1.587 177.362 175.800 -0.041 0.000 1.131 209 F CA 0.089 58.064 58.000 -0.042 0.000 1.426 209 F CB 0.009 38.987 39.000 -0.035 0.000 1.116 209 F HN 0.166 nan 8.300 nan 0.000 0.583 210 A N 1.106 123.997 122.820 0.118 0.000 2.511 210 A HA 0.434 4.757 4.320 0.007 0.000 0.242 210 A C 1.000 178.577 177.584 -0.011 0.000 1.069 210 A CA 0.187 52.253 52.037 0.049 0.000 0.763 210 A CB -0.441 18.552 19.000 -0.012 0.000 1.001 210 A HN 0.307 nan 8.150 nan 0.000 0.498 211 G N 0.698 109.494 108.800 -0.007 0.000 2.664 211 G HA2 0.333 4.297 3.960 0.007 0.000 0.242 211 G HA3 0.333 4.297 3.960 0.007 0.000 0.242 211 G C 0.242 175.101 174.900 -0.068 0.000 1.225 211 G CA -0.324 44.736 45.100 -0.066 0.000 0.849 211 G HN 0.945 nan 8.290 nan 0.000 0.581 212 Q N -0.149 119.598 119.800 -0.088 0.000 2.274 212 Q HA 0.141 4.485 4.340 0.007 0.000 0.280 212 Q C 0.673 176.682 176.000 0.015 0.000 1.047 212 Q CA -0.048 55.725 55.803 -0.049 0.000 0.907 212 Q CB -0.036 28.666 28.738 -0.059 0.000 1.171 212 Q HN 0.511 nan 8.270 nan 0.000 0.381 213 L N 2.687 123.938 121.223 0.047 0.000 3.737 213 L HA -0.270 4.074 4.340 0.007 0.000 0.418 213 L C 0.173 177.148 176.870 0.174 0.000 1.216 213 L CA 0.448 55.402 54.840 0.191 0.000 0.915 213 L CB -1.567 40.633 42.059 0.235 0.000 1.834 213 L HN 0.712 nan 8.230 nan 0.000 0.943 214 E N 1.327 121.529 120.200 0.004 0.000 2.366 214 E HA 0.196 4.550 4.350 0.007 0.000 0.266 214 E C 0.149 176.823 176.600 0.123 0.000 1.015 214 E CA -0.143 56.309 56.400 0.087 0.000 0.906 214 E CB 0.544 30.276 29.700 0.054 0.000 0.979 214 E HN 0.131 nan 8.360 nan 0.000 0.443 215 M N 5.397 125.158 119.600 0.269 0.000 2.167 215 M HA 0.262 4.746 4.480 0.007 0.000 0.333 215 M C -0.878 175.578 176.300 0.261 0.000 1.030 215 M CA -1.013 54.479 55.300 0.320 0.000 0.963 215 M CB 1.064 33.895 32.600 0.386 0.000 1.589 215 M HN 0.514 nan 8.290 nan 0.000 0.431 216 L N 5.056 126.431 121.223 0.253 0.000 2.289 216 L HA 0.602 4.946 4.340 0.007 0.000 0.285 216 L C -1.160 175.908 176.870 0.331 0.000 1.049 216 L CA -0.096 54.893 54.840 0.247 0.000 0.804 216 L CB 0.846 42.993 42.059 0.147 0.000 1.195 216 L HN 0.625 nan 8.230 nan 0.000 0.428 217 L N 6.492 127.806 121.223 0.153 0.000 2.331 217 L HA 0.609 4.953 4.340 0.007 0.000 0.275 217 L C -2.077 174.606 176.870 -0.313 0.000 1.022 217 L CA -2.065 52.709 54.840 -0.111 0.000 0.812 217 L CB 1.757 43.706 42.059 -0.182 0.000 1.257 217 L HN 0.503 nan 8.230 nan 0.000 0.435 218 P HA 0.039 nan 4.420 nan 0.000 0.269 218 P C -0.926 176.180 177.300 -0.324 0.000 1.215 218 P CA -0.337 62.278 63.100 -0.809 0.000 0.780 218 P CB 0.435 31.621 31.700 -0.856 0.000 0.898 219 R N 1.301 121.550 120.500 -0.418 0.000 2.801 219 R HA 0.079 4.423 4.340 0.007 0.000 0.273 219 R C -0.011 176.197 176.300 -0.155 0.000 1.080 219 R CA -0.261 55.552 56.100 -0.478 0.000 1.197 219 R CB -0.595 29.116 30.300 -0.982 0.000 1.109 219 R HN 0.535 nan 8.270 nan 0.000 0.535 220 H N -1.505 117.457 119.070 -0.181 0.000 2.791 220 H HA -0.144 4.416 4.556 0.006 0.000 0.302 220 H C -1.148 174.102 175.328 -0.131 0.000 1.198 220 H CA 0.991 56.972 56.048 -0.111 0.000 1.145 220 H CB -1.129 28.601 29.762 -0.054 0.000 1.385 220 H HN 0.619 nan 8.280 nan 0.000 0.409 221 S N 0.152 115.781 115.700 -0.119 0.000 2.541 221 S HA 0.456 4.930 4.470 0.007 0.000 0.283 221 S C 0.382 174.922 174.600 -0.101 0.000 1.196 221 S CA -0.421 57.724 58.200 -0.091 0.000 1.062 221 S CB 1.812 64.947 63.200 -0.108 0.000 1.009 221 S HN 0.348 nan 8.310 nan 0.000 0.502 222 T N 3.528 118.042 114.554 -0.067 0.000 2.795 222 T HA 0.566 4.920 4.350 0.007 0.000 0.282 222 T C -0.876 173.842 174.700 0.031 0.000 0.980 222 T CA -0.391 61.647 62.100 -0.103 0.000 1.012 222 T CB 0.254 69.072 68.868 -0.084 0.000 0.936 222 T HN 0.577 nan 8.240 nan 0.000 0.457 223 Y N 0.073 120.371 120.300 -0.003 0.000 2.545 223 Y HA 0.723 5.277 4.550 0.006 0.000 0.348 223 Y C -0.661 175.304 175.900 0.109 0.000 1.002 223 Y CA -1.577 56.563 58.100 0.068 0.000 1.039 223 Y CB 1.056 39.594 38.460 0.130 0.000 1.271 223 Y HN 0.678 nan 8.280 nan 0.000 0.467 224 H N 2.492 121.673 119.070 0.185 0.000 2.504 224 H HA 0.534 5.093 4.556 0.006 0.000 0.322 224 H C -1.119 174.298 175.328 0.148 0.000 1.055 224 H CA -0.775 55.331 56.048 0.096 0.000 1.231 224 H CB 0.876 30.669 29.762 0.053 0.000 1.417 224 H HN 0.805 nan 8.280 nan 0.000 0.472 225 I N 5.717 126.143 120.570 -0.240 0.000 2.421 225 I HA -0.018 4.156 4.170 0.007 0.000 0.291 225 I C 0.275 176.295 176.117 -0.162 0.000 1.089 225 I CA 0.105 61.338 61.300 -0.111 0.000 1.354 225 I CB 0.832 38.803 38.000 -0.048 0.000 1.413 225 I HN 0.767 nan 8.210 nan 0.000 0.513 226 D N 3.950 124.342 120.400 -0.012 0.000 2.277 226 D HA 0.025 4.669 4.640 0.007 0.000 0.209 226 D C 0.136 176.444 176.300 0.014 0.000 0.970 226 D CA 0.955 54.984 54.000 0.049 0.000 0.874 226 D CB 0.337 41.177 40.800 0.066 0.000 0.982 226 D HN 0.561 nan 8.370 nan 0.000 0.504 227 D N -0.771 119.623 120.400 -0.011 0.000 2.927 227 D HA 0.341 4.984 4.640 0.007 0.000 0.219 227 D C -1.429 174.874 176.300 0.005 0.000 1.248 227 D CA -0.405 53.595 54.000 -0.000 0.000 0.861 227 D CB 1.775 42.571 40.800 -0.006 0.000 1.677 227 D HN -0.283 nan 8.370 nan 0.000 0.511 228 M N 3.463 123.092 119.600 0.049 0.000 2.213 228 M HA 0.475 4.959 4.480 0.007 0.000 0.286 228 M C -0.888 175.575 176.300 0.272 0.000 1.008 228 M CA -0.660 54.715 55.300 0.126 0.000 0.937 228 M CB 2.210 34.876 32.600 0.108 0.000 1.600 228 M HN 0.390 nan 8.290 nan 0.000 0.450 229 R N 2.640 123.277 120.500 0.227 0.000 2.774 229 R HA 0.813 5.157 4.340 0.007 0.000 0.272 229 R C -1.732 174.511 176.300 -0.095 0.000 1.000 229 R CA -1.033 55.172 56.100 0.175 0.000 0.906 229 R CB 1.611 31.956 30.300 0.075 0.000 1.227 229 R HN 0.612 nan 8.270 nan 0.000 0.468 230 L N 2.156 123.184 121.223 -0.324 0.000 2.371 230 L HA 0.246 4.590 4.340 0.007 0.000 0.272 230 L C 0.699 177.460 176.870 -0.182 0.000 1.124 230 L CA -0.629 53.977 54.840 -0.390 0.000 0.816 230 L CB 1.517 43.277 42.059 -0.499 0.000 1.129 230 L HN 0.921 nan 8.230 nan 0.000 0.448 231 S N 0.435 116.047 115.700 -0.147 0.000 2.572 231 S HA -0.026 4.448 4.470 0.007 0.000 0.267 231 S C 1.286 175.837 174.600 -0.081 0.000 1.361 231 S CA -0.198 57.949 58.200 -0.090 0.000 1.009 231 S CB 1.016 64.172 63.200 -0.073 0.000 0.888 231 S HN 0.771 nan 8.310 nan 0.000 0.553 232 S N 0.383 116.050 115.700 -0.054 0.000 2.383 232 S HA -0.221 4.253 4.470 0.007 0.000 0.229 232 S C 1.353 175.926 174.600 -0.045 0.000 1.030 232 S CA 1.347 59.521 58.200 -0.044 0.000 1.002 232 S CB -0.944 62.238 63.200 -0.029 0.000 0.829 232 S HN 0.776 nan 8.310 nan 0.000 0.467 233 D N 2.067 122.440 120.400 -0.045 0.000 2.157 233 D HA -0.119 4.525 4.640 0.007 0.000 0.191 233 D C 1.783 178.051 176.300 -0.053 0.000 1.004 233 D CA 2.130 56.104 54.000 -0.043 0.000 0.854 233 D CB -1.057 39.717 40.800 -0.043 0.000 0.936 233 D HN 0.721 nan 8.370 nan 0.000 0.446 234 G N -0.326 108.427 108.800 -0.079 0.000 2.179 234 G HA2 -0.354 3.610 3.960 0.007 0.000 0.260 234 G HA3 -0.354 3.610 3.960 0.007 0.000 0.260 234 G C 1.106 175.949 174.900 -0.096 0.000 0.977 234 G CA 0.763 45.802 45.100 -0.102 0.000 0.641 234 G HN 0.441 nan 8.290 nan 0.000 0.533 235 K N -0.363 119.993 120.400 -0.073 0.000 2.361 235 K HA 0.196 4.520 4.320 0.007 0.000 0.194 235 K C 0.936 177.502 176.600 -0.057 0.000 1.032 235 K CA 0.421 56.677 56.287 -0.052 0.000 1.048 235 K CB 0.447 32.928 32.500 -0.032 0.000 0.842 235 K HN 0.507 nan 8.250 nan 0.000 0.526 236 Q N 0.520 120.270 119.800 -0.084 0.000 2.397 236 Q HA 0.439 4.783 4.340 0.007 0.000 0.275 236 Q C -1.024 174.898 176.000 -0.130 0.000 1.090 236 Q CA -0.589 55.165 55.803 -0.082 0.000 0.809 236 Q CB 2.762 31.463 28.738 -0.061 0.000 1.362 236 Q HN 0.040 nan 8.270 nan 0.000 0.431 237 I N 2.665 123.174 120.570 -0.102 0.000 2.342 237 I HA 0.247 4.421 4.170 0.007 0.000 0.291 237 I C -0.496 175.582 176.117 -0.066 0.000 1.010 237 I CA -0.598 60.650 61.300 -0.086 0.000 1.308 237 I CB 0.742 38.761 38.000 0.032 0.000 1.400 237 I HN 0.353 nan 8.210 nan 0.000 0.488 238 I N 7.740 128.275 120.570 -0.058 0.000 2.328 238 I HA 0.381 4.555 4.170 0.007 0.000 0.287 238 I C 0.106 176.184 176.117 -0.065 0.000 1.012 238 I CA -0.374 60.885 61.300 -0.069 0.000 1.195 238 I CB 0.809 38.776 38.000 -0.056 0.000 1.350 238 I HN 0.399 nan 8.210 nan 0.000 0.464 239 I N 5.680 126.171 120.570 -0.133 0.000 2.336 239 I HA 0.286 4.460 4.170 0.007 0.000 0.292 239 I C 0.193 176.167 176.117 -0.239 0.000 0.991 239 I CA -0.273 60.934 61.300 -0.154 0.000 1.227 239 I CB 1.625 39.516 38.000 -0.182 0.000 1.366 239 I HN 0.457 nan 8.210 nan 0.000 0.466 240 T N 5.643 120.091 114.554 -0.177 0.000 2.758 240 T HA 0.685 5.039 4.350 0.007 0.000 0.285 240 T C -0.214 174.386 174.700 -0.167 0.000 0.981 240 T CA -0.531 61.441 62.100 -0.212 0.000 0.965 240 T CB 1.480 70.261 68.868 -0.146 0.000 0.927 240 T HN 0.710 nan 8.240 nan 0.000 0.448 241 A N 2.667 125.356 122.820 -0.217 0.000 2.435 241 A HA 0.779 5.103 4.320 0.007 0.000 0.304 241 A C -0.079 177.507 177.584 0.003 0.000 1.064 241 A CA -0.853 51.161 52.037 -0.038 0.000 0.727 241 A CB 1.331 20.359 19.000 0.046 0.000 1.284 241 A HN 0.625 nan 8.150 nan 0.000 0.415 242 T N 2.582 117.200 114.554 0.107 0.000 2.749 242 T HA 0.394 4.748 4.350 0.007 0.000 0.287 242 T C 0.072 174.875 174.700 0.172 0.000 0.970 242 T CA -0.107 62.036 62.100 0.071 0.000 0.980 242 T CB 0.427 69.341 68.868 0.076 0.000 0.924 242 T HN 0.605 nan 8.240 nan 0.000 0.456 243 M N 4.635 124.307 119.600 0.119 0.000 2.217 243 M HA 0.226 4.710 4.480 0.007 0.000 0.352 243 M C 0.670 177.024 176.300 0.090 0.000 1.376 243 M CA -0.318 55.042 55.300 0.101 0.000 1.107 243 M CB 0.354 32.946 32.600 -0.014 0.000 1.723 243 M HN 0.469 nan 8.290 nan 0.000 0.461 244 M N 2.698 122.352 119.600 0.090 0.000 2.552 244 M HA 0.447 4.930 4.480 0.007 0.000 0.264 244 M C 0.903 177.219 176.300 0.027 0.000 1.159 244 M CA 0.869 56.203 55.300 0.057 0.000 1.176 244 M CB -0.917 31.714 32.600 0.052 0.000 1.327 244 M HN 0.804 nan 8.290 nan 0.000 0.481 245 G N -0.479 108.326 108.800 0.007 0.000 2.359 245 G HA2 0.040 4.004 3.960 0.007 0.000 0.303 245 G HA3 0.040 4.004 3.960 0.007 0.000 0.303 245 G C -1.137 173.742 174.900 -0.035 0.000 1.293 245 G CA -0.431 44.657 45.100 -0.019 0.000 0.964 245 G HN 0.137 nan 8.290 nan 0.000 0.531 246 T N -0.930 113.594 114.554 -0.049 0.000 2.895 246 T HA 0.654 5.008 4.350 0.007 0.000 0.283 246 T C 1.423 176.118 174.700 -0.009 0.000 1.014 246 T CA 0.912 62.985 62.100 -0.045 0.000 1.037 246 T CB 1.324 70.127 68.868 -0.107 0.000 1.006 246 T HN 1.885 nan 8.240 nan 0.000 0.468 247 A N 4.309 127.149 122.820 0.032 0.000 2.206 247 A HA 0.275 4.599 4.320 0.007 0.000 0.211 247 A C 0.822 178.377 177.584 -0.048 0.000 1.158 247 A CA 0.320 52.361 52.037 0.007 0.000 0.761 247 A CB -0.205 18.820 19.000 0.042 0.000 0.801 247 A HN 0.691 nan 8.150 nan 0.000 0.473 248 I N 2.021 122.564 120.570 -0.045 0.000 2.276 248 I HA 0.187 4.361 4.170 0.007 0.000 0.290 248 I C -0.787 175.322 176.117 -0.013 0.000 1.109 248 I CA -0.054 61.218 61.300 -0.046 0.000 1.229 248 I CB -0.554 37.421 38.000 -0.040 0.000 1.452 248 I HN 0.169 nan 8.210 nan 0.000 0.497 249 N N 7.524 126.218 118.700 -0.009 0.000 2.844 249 N HA 0.261 5.005 4.740 0.007 0.000 0.268 249 N C -2.371 173.146 175.510 0.013 0.000 1.574 249 N CA -0.792 52.264 53.050 0.008 0.000 0.838 249 N CB 1.439 39.927 38.487 0.002 0.000 1.177 249 N HN 0.344 nan 8.380 nan 0.000 0.495 250 P HA 0.115 nan 4.420 nan 0.000 0.271 250 P C 0.497 177.809 177.300 0.021 0.000 1.216 250 P CA -0.016 63.097 63.100 0.021 0.000 0.771 250 P CB 1.750 33.470 31.700 0.033 0.000 0.864 251 K N 0.000 120.408 120.400 0.013 0.000 2.780 251 K HA 0.000 4.324 4.320 0.007 0.000 0.191 251 K CA 0.000 56.294 56.287 0.011 0.000 0.838 251 K CB 0.000 32.504 32.500 0.007 0.000 1.064 251 K HN 0.000 nan 8.250 nan 0.000 0.543