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 1kn9_1_C DATA FIRST_RESID 76 DATA SEQUENCE VRSFIYEPFQ IPSGSMMPTL LIGDFILVEK FAYGIKDPIY QKTLIETGHP DATA SEQUENCE KRGDIVVFKY PEDPKLDYIK RAVGLPGDKV TYDPVSKELT IQPGCSSXXX DATA SEQUENCE XXNALPVTYS NVEPSDFVQT FSRRNGGEAT SGFFEVPKNE TKENGIRLSE DATA SEQUENCE RKETLGDVTH RILTVPIAQD QVGMYYQQPG QQLATWIVPP GQYFMMGDNR DATA SEQUENCE DNSADSRYWG FVPEANLVGR ATAIWMSFDX XXXXXXXXLR LSRIGGIH 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 76 V HA 0.000 nan 4.120 nan 0.000 0.244 76 V C 0.000 176.079 176.094 -0.024 0.000 1.182 76 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 76 V CB 0.000 nan 31.823 nan 0.000 1.184 77 R N 0.453 120.913 120.500 -0.067 0.000 4.635 77 R HA 0.514 4.854 4.340 0.000 0.000 0.305 77 R C -0.716 175.408 176.300 -0.294 0.000 0.882 77 R CA 0.608 56.586 56.100 -0.204 0.000 1.298 77 R CB 0.585 30.646 30.300 -0.398 0.000 1.324 77 R HN 1.851 nan 8.270 nan 0.000 0.544 78 S N 4.262 119.857 115.700 -0.175 0.000 2.409 78 S HA 0.546 5.016 4.470 0.000 0.000 0.308 78 S C -0.083 174.463 174.600 -0.090 0.000 1.080 78 S CA -0.168 57.983 58.200 -0.080 0.000 1.081 78 S CB 0.031 63.230 63.200 -0.002 0.000 1.009 78 S HN 0.267 nan 8.310 nan 0.000 0.502 79 F N 2.094 122.111 119.950 0.110 0.000 2.380 79 F HA 0.558 5.085 4.527 0.000 0.000 0.325 79 F C 0.589 176.392 175.800 0.005 0.000 1.136 79 F CA -0.866 57.139 58.000 0.010 0.000 1.171 79 F CB 0.836 39.746 39.000 -0.150 0.000 1.230 79 F HN 0.303 nan 8.300 nan 0.000 0.554 80 I N 2.025 122.638 120.570 0.073 0.000 2.509 80 I HA 0.310 4.480 4.170 0.000 0.000 0.293 80 I C -0.883 175.116 176.117 -0.196 0.000 1.020 80 I CA -1.150 60.176 61.300 0.044 0.000 1.088 80 I CB 1.403 39.438 38.000 0.059 0.000 1.267 80 I HN 0.440 nan 8.210 nan 0.000 0.430 81 Y N 3.294 123.613 120.300 0.032 0.000 2.562 81 Y HA 0.605 5.155 4.550 0.000 0.000 0.343 81 Y C 0.103 176.002 175.900 -0.002 0.000 1.025 81 Y CA -1.020 57.075 58.100 -0.007 0.000 1.082 81 Y CB 1.661 40.103 38.460 -0.030 0.000 1.264 81 Y HN 0.535 nan 8.280 nan 0.000 0.478 82 E N 1.203 121.504 120.200 0.169 0.000 2.343 82 E HA 0.523 4.873 4.350 0.000 0.000 0.278 82 E C -3.310 173.409 176.600 0.199 0.000 0.910 82 E CA -2.493 53.992 56.400 0.143 0.000 0.757 82 E CB 2.835 32.614 29.700 0.133 0.000 1.218 82 E HN 0.171 nan 8.360 nan 0.000 0.435 83 P HA 0.269 nan 4.420 nan 0.000 0.278 83 P C -1.293 176.296 177.300 0.481 0.000 1.238 83 P CA -0.310 63.011 63.100 0.369 0.000 0.794 83 P CB 0.571 32.441 31.700 0.283 0.000 0.955 84 F N 0.707 120.853 119.950 0.327 0.000 2.591 84 F HA 0.310 4.837 4.527 0.000 0.000 0.309 84 F C -0.349 175.462 175.800 0.019 0.000 1.098 84 F CA -0.624 57.458 58.000 0.137 0.000 0.937 84 F CB 2.412 41.445 39.000 0.055 0.000 1.250 84 F HN 0.189 nan 8.300 nan 0.000 0.447 85 Q N 5.189 124.712 119.800 -0.463 0.000 2.282 85 Q HA 0.413 4.753 4.340 0.000 0.000 0.260 85 Q C -1.286 174.420 176.000 -0.490 0.000 0.964 85 Q CA -0.690 54.717 55.803 -0.661 0.000 0.880 85 Q CB 1.805 30.123 28.738 -0.700 0.000 1.286 85 Q HN 0.558 nan 8.270 nan 0.000 0.445 86 I N 7.637 127.951 120.570 -0.426 0.000 2.291 86 I HA 0.175 4.345 4.170 0.000 0.000 0.292 86 I C -1.554 174.396 176.117 -0.278 0.000 1.064 86 I CA -2.162 58.987 61.300 -0.251 0.000 1.269 86 I CB 0.687 38.565 38.000 -0.204 0.000 1.418 86 I HN 0.447 nan 8.210 nan 0.000 0.485 87 P HA 0.005 nan 4.420 nan 0.000 0.224 87 P C 0.506 177.706 177.300 -0.166 0.000 1.159 87 P CA 0.562 63.538 63.100 -0.207 0.000 0.824 87 P CB 0.712 32.286 31.700 -0.210 0.000 0.833 88 S N -1.107 114.493 115.700 -0.167 0.000 2.766 88 S HA 0.648 5.118 4.470 0.000 0.000 0.307 88 S C 0.945 175.458 174.600 -0.146 0.000 1.121 88 S CA -0.194 57.926 58.200 -0.134 0.000 0.980 88 S CB 0.989 64.098 63.200 -0.151 0.000 1.159 88 S HN 0.039 nan 8.310 nan 0.000 0.546 89 G N 0.149 108.879 108.800 -0.117 0.000 3.805 89 G HA2 0.262 4.222 3.960 0.000 0.000 0.290 89 G HA3 0.262 4.222 3.960 0.000 0.000 0.290 89 G C 0.862 175.588 174.900 -0.289 0.000 1.077 89 G CA 0.211 45.140 45.100 -0.285 0.000 0.852 89 G HN 0.882 nan 8.290 nan 0.000 0.531 90 S N -0.357 115.245 115.700 -0.163 0.000 2.481 90 S HA 0.062 4.532 4.470 0.000 0.000 0.231 90 S C 1.747 176.276 174.600 -0.119 0.000 0.996 90 S CA 0.402 58.537 58.200 -0.109 0.000 0.942 90 S CB -0.072 63.090 63.200 -0.064 0.000 0.768 90 S HN 0.132 nan 8.310 nan 0.000 0.520 91 M N 0.887 120.394 119.600 -0.156 0.000 2.404 91 M HA 0.453 4.933 4.480 0.000 0.000 0.271 91 M C -0.033 176.158 176.300 -0.182 0.000 1.128 91 M CA -0.006 55.215 55.300 -0.130 0.000 0.982 91 M CB -0.685 31.856 32.600 -0.099 0.000 1.445 91 M HN 0.379 nan 8.290 nan 0.000 0.495 92 M N 2.237 121.659 119.600 -0.296 0.000 2.248 92 M HA 0.043 4.523 4.480 0.000 0.000 0.337 92 M C -1.068 175.088 176.300 -0.240 0.000 1.121 92 M CA -0.568 54.496 55.300 -0.393 0.000 1.155 92 M CB 0.391 32.562 32.600 -0.716 0.000 1.514 92 M HN -0.148 nan 8.290 nan 0.000 0.452 93 P HA 0.029 nan 4.420 nan 0.000 0.251 93 P C 0.726 177.862 177.300 -0.274 0.000 1.223 93 P CA 0.776 63.754 63.100 -0.204 0.000 0.796 93 P CB -0.011 31.701 31.700 0.020 0.000 1.068 94 T N 0.458 114.888 114.554 -0.207 0.000 2.665 94 T HA -0.087 4.264 4.350 0.000 0.000 0.268 94 T C 0.748 175.302 174.700 -0.243 0.000 1.035 94 T CA 1.158 63.128 62.100 -0.216 0.000 1.151 94 T CB -0.297 68.558 68.868 -0.022 0.000 0.862 94 T HN 0.009 nan 8.240 nan 0.000 0.438 95 L N 0.663 121.772 121.223 -0.189 0.000 2.385 95 L HA 0.540 4.880 4.340 0.000 0.000 0.273 95 L C -0.744 175.994 176.870 -0.221 0.000 0.990 95 L CA -0.495 54.251 54.840 -0.157 0.000 0.821 95 L CB 1.804 43.801 42.059 -0.104 0.000 1.279 95 L HN 0.130 nan 8.230 nan 0.000 0.412 96 L N 3.550 124.653 121.223 -0.200 0.000 2.330 96 L HA 0.564 4.904 4.340 0.000 0.000 0.271 96 L C 0.021 176.772 176.870 -0.198 0.000 1.013 96 L CA -0.988 53.715 54.840 -0.229 0.000 0.816 96 L CB 1.888 43.850 42.059 -0.160 0.000 1.287 96 L HN 0.401 nan 8.230 nan 0.000 0.435 97 I N 2.100 122.549 120.570 -0.202 0.000 2.821 97 I HA -0.024 4.146 4.170 0.000 0.000 0.294 97 I C 1.250 177.275 176.117 -0.153 0.000 1.210 97 I CA 1.375 62.571 61.300 -0.174 0.000 1.430 97 I CB 0.180 38.100 38.000 -0.133 0.000 1.356 97 I HN 1.006 nan 8.210 nan 0.000 0.563 98 G N 3.923 112.594 108.800 -0.215 0.000 2.195 98 G HA2 -0.188 3.772 3.960 0.000 0.000 0.224 98 G HA3 -0.188 3.772 3.960 0.000 0.000 0.224 98 G C -0.038 174.681 174.900 -0.301 0.000 0.990 98 G CA -0.514 44.471 45.100 -0.192 0.000 0.639 98 G HN 0.575 nan 8.290 nan 0.000 0.514 99 D N -0.067 120.140 120.400 -0.321 0.000 2.304 99 D HA 0.588 5.228 4.640 0.000 0.000 0.247 99 D C -0.311 175.658 176.300 -0.552 0.000 1.089 99 D CA 0.298 54.114 54.000 -0.307 0.000 0.910 99 D CB 0.678 41.368 40.800 -0.182 0.000 1.199 99 D HN 0.056 nan 8.370 nan 0.000 0.426 100 F N 1.576 121.217 119.950 -0.516 0.000 2.427 100 F HA 0.352 4.879 4.527 0.000 0.000 0.348 100 F C 0.644 176.113 175.800 -0.551 0.000 1.125 100 F CA -0.899 56.706 58.000 -0.659 0.000 0.989 100 F CB 0.864 39.027 39.000 -1.395 0.000 1.165 100 F HN 0.130 nan 8.300 nan 0.000 0.442 101 I N 1.384 121.990 120.570 0.060 0.000 2.947 101 I HA 0.628 4.798 4.170 0.000 0.000 0.314 101 I C -1.431 175.000 176.117 0.523 0.000 1.028 101 I CA -1.043 60.393 61.300 0.227 0.000 1.077 101 I CB 2.270 40.358 38.000 0.146 0.000 1.274 101 I HN 0.456 nan 8.210 nan 0.000 0.485 102 L N 3.405 124.871 121.223 0.406 0.000 2.322 102 L HA 0.638 4.978 4.340 0.000 0.000 0.281 102 L C -1.079 175.902 176.870 0.185 0.000 1.014 102 L CA -0.772 54.260 54.840 0.319 0.000 0.815 102 L CB 1.834 44.036 42.059 0.239 0.000 1.247 102 L HN 0.484 nan 8.230 nan 0.000 0.421 103 V N 3.984 123.986 119.914 0.147 0.000 2.540 103 V HA 0.320 4.440 4.120 0.000 0.000 0.302 103 V C -0.364 175.666 176.094 -0.105 0.000 1.035 103 V CA -0.680 61.606 62.300 -0.024 0.000 0.873 103 V CB 1.931 33.678 31.823 -0.128 0.000 0.992 103 V HN 0.712 nan 8.190 nan 0.000 0.428 104 E N 4.498 124.518 120.200 -0.300 0.000 2.055 104 E HA 0.316 4.666 4.350 0.000 0.000 0.274 104 E C -0.396 175.868 176.600 -0.560 0.000 0.949 104 E CA -0.617 55.421 56.400 -0.603 0.000 0.775 104 E CB 0.697 30.012 29.700 -0.641 0.000 1.097 104 E HN 0.542 nan 8.360 nan 0.000 0.404 105 K N 3.285 123.432 120.400 -0.421 0.000 2.414 105 K HA 0.007 4.327 4.320 0.000 0.000 0.272 105 K C 0.463 176.942 176.600 -0.202 0.000 0.993 105 K CA -0.042 56.062 56.287 -0.306 0.000 0.964 105 K CB 0.448 32.886 32.500 -0.102 0.000 0.925 105 K HN 0.510 nan 8.250 nan 0.000 0.487 106 F N 1.016 120.997 119.950 0.053 0.000 2.259 106 F HA -0.029 4.498 4.527 0.000 0.000 0.298 106 F C 1.463 177.436 175.800 0.288 0.000 1.088 106 F CA 0.376 58.460 58.000 0.141 0.000 1.358 106 F CB -0.203 38.855 39.000 0.097 0.000 1.040 106 F HN 0.495 nan 8.300 nan 0.000 0.505 107 A N 0.480 123.512 122.820 0.352 0.000 2.350 107 A HA 0.460 4.780 4.320 0.000 0.000 0.293 107 A C -0.851 176.880 177.584 0.245 0.000 1.231 107 A CA -0.253 51.927 52.037 0.239 0.000 0.883 107 A CB -1.171 17.905 19.000 0.125 0.000 1.133 107 A HN 0.357 nan 8.150 nan 0.000 0.533 108 Y N 0.554 120.887 120.300 0.055 0.000 2.633 108 Y HA 0.835 5.385 4.550 0.000 0.000 0.339 108 Y C 0.270 176.123 175.900 -0.078 0.000 1.045 108 Y CA -1.548 56.529 58.100 -0.039 0.000 1.098 108 Y CB 0.711 39.057 38.460 -0.190 0.000 1.296 108 Y HN 0.644 nan 8.280 nan 0.000 0.494 109 G N 0.083 108.833 108.800 -0.082 0.000 2.388 109 G HA2 0.712 4.672 3.960 0.000 0.000 0.330 109 G HA3 0.712 4.672 3.960 0.000 0.000 0.330 109 G C -1.405 173.438 174.900 -0.094 0.000 1.142 109 G CA -0.214 44.805 45.100 -0.136 0.000 0.908 109 G HN 1.257 nan 8.290 nan 0.000 0.473 110 I N -0.746 119.755 120.570 -0.114 0.000 2.785 110 I HA 0.967 5.137 4.170 0.000 0.000 0.302 110 I C 0.361 176.457 176.117 -0.035 0.000 1.069 110 I CA -1.254 60.014 61.300 -0.053 0.000 1.045 110 I CB 1.059 39.027 38.000 -0.054 0.000 1.236 110 I HN 0.995 nan 8.210 nan 0.000 0.429 111 K N 2.836 123.228 120.400 -0.014 0.000 2.267 111 K HA 0.562 4.882 4.320 0.000 0.000 0.282 111 K C -0.153 176.448 176.600 0.001 0.000 1.078 111 K CA -0.049 56.236 56.287 -0.004 0.000 0.903 111 K CB 0.324 32.824 32.500 0.001 0.000 1.111 111 K HN 1.256 nan 8.250 nan 0.000 0.475 112 D N 4.677 125.085 120.400 0.012 0.000 2.531 112 D HA -0.032 4.608 4.640 0.000 0.000 0.239 112 D C -0.649 175.658 176.300 0.012 0.000 1.144 112 D CA -1.369 52.645 54.000 0.025 0.000 0.869 112 D CB 1.218 42.057 40.800 0.066 0.000 1.160 112 D HN 0.337 nan 8.370 nan 0.000 0.484 113 P HA -0.182 nan 4.420 nan 0.000 0.214 113 P C 1.684 178.933 177.300 -0.085 0.000 1.163 113 P CA 1.217 64.296 63.100 -0.036 0.000 0.883 113 P CB 0.202 31.883 31.700 -0.033 0.000 0.788 114 I N -1.681 118.810 120.570 -0.131 0.000 2.110 114 I HA -0.166 4.004 4.170 0.000 0.000 0.236 114 I C 0.817 176.655 176.117 -0.466 0.000 1.068 114 I CA 1.373 62.461 61.300 -0.354 0.000 1.333 114 I CB -0.745 36.968 38.000 -0.478 0.000 1.054 114 I HN -0.135 nan 8.210 nan 0.000 0.402 115 Y N 0.635 120.930 120.300 -0.009 0.000 2.334 115 Y HA 0.370 4.920 4.550 0.000 0.000 0.336 115 Y C 0.111 176.004 175.900 -0.011 0.000 0.960 115 Y CA -1.035 57.059 58.100 -0.009 0.000 1.164 115 Y CB 0.725 39.179 38.460 -0.009 0.000 1.155 115 Y HN -0.023 nan 8.280 nan 0.000 0.478 116 Q N 2.493 122.352 119.800 0.100 0.000 2.683 116 Q HA 0.115 4.455 4.340 0.000 0.000 0.199 116 Q C 0.371 176.406 176.000 0.059 0.000 1.057 116 Q CA 0.151 55.989 55.803 0.057 0.000 0.959 116 Q CB -0.694 28.063 28.738 0.032 0.000 1.683 116 Q HN 0.696 nan 8.270 nan 0.000 0.423 117 K N -0.595 119.848 120.400 0.072 0.000 2.211 117 K HA 0.817 5.137 4.320 0.000 0.000 0.237 117 K C 0.266 176.878 176.600 0.019 0.000 1.002 117 K CA -0.119 56.193 56.287 0.041 0.000 0.885 117 K CB 0.187 32.710 32.500 0.038 0.000 1.136 117 K HN 0.385 nan 8.250 nan 0.000 0.448 118 T N 1.701 116.256 114.554 0.002 0.000 2.794 118 T HA 0.589 4.939 4.350 0.000 0.000 0.296 118 T C 0.074 174.758 174.700 -0.027 0.000 0.949 118 T CA -0.211 61.880 62.100 -0.014 0.000 1.101 118 T CB -0.526 68.332 68.868 -0.016 0.000 0.905 118 T HN 0.440 nan 8.240 nan 0.000 0.516 119 L N 3.102 124.297 121.223 -0.046 0.000 2.346 119 L HA 0.576 4.916 4.340 0.000 0.000 0.274 119 L C -0.823 175.975 176.870 -0.121 0.000 1.007 119 L CA -1.280 53.521 54.840 -0.065 0.000 0.818 119 L CB 1.979 44.005 42.059 -0.055 0.000 1.284 119 L HN 0.529 nan 8.230 nan 0.000 0.424 120 I N 2.161 122.654 120.570 -0.128 0.000 2.321 120 I HA 0.276 4.446 4.170 0.000 0.000 0.291 120 I C -0.045 175.920 176.117 -0.254 0.000 0.998 120 I CA -0.120 61.065 61.300 -0.191 0.000 1.227 120 I CB 1.296 39.228 38.000 -0.112 0.000 1.368 120 I HN 0.438 nan 8.210 nan 0.000 0.466 121 E N 2.824 122.718 120.200 -0.510 0.000 2.212 121 E HA 0.629 4.979 4.350 0.000 0.000 0.270 121 E C -0.632 175.703 176.600 -0.442 0.000 0.956 121 E CA -0.502 55.591 56.400 -0.512 0.000 0.825 121 E CB 1.769 31.047 29.700 -0.703 0.000 1.167 121 E HN 0.417 nan 8.360 nan 0.000 0.400 122 T N 0.991 115.517 114.554 -0.046 0.000 2.841 122 T HA 0.684 5.034 4.350 0.000 0.000 0.285 122 T C -0.208 174.708 174.700 0.360 0.000 0.991 122 T CA -0.501 61.718 62.100 0.198 0.000 0.966 122 T CB 0.709 69.673 68.868 0.160 0.000 0.962 122 T HN 0.480 nan 8.240 nan 0.000 0.438 123 G N 2.174 111.279 108.800 0.509 0.000 2.502 123 G HA2 0.566 4.526 3.960 0.000 0.000 0.305 123 G HA3 0.566 4.526 3.960 0.000 0.000 0.305 123 G C -0.978 174.111 174.900 0.314 0.000 1.190 123 G CA -0.443 44.893 45.100 0.394 0.000 0.933 123 G HN 0.850 nan 8.290 nan 0.000 0.503 124 H N 0.022 119.051 119.070 -0.069 0.000 2.621 124 H HA 0.381 4.937 4.556 0.000 0.000 0.360 124 H C -1.988 173.170 175.328 -0.282 0.000 1.163 124 H CA -1.630 54.248 56.048 -0.283 0.000 1.194 124 H CB 2.523 32.266 29.762 -0.032 0.000 1.649 124 H HN 0.353 nan 8.280 nan 0.000 0.532 125 P HA 0.133 nan 4.420 nan 0.000 0.278 125 P C -0.798 176.536 177.300 0.057 0.000 1.238 125 P CA -0.492 62.548 63.100 -0.099 0.000 0.794 125 P CB 1.687 33.232 31.700 -0.259 0.000 0.955 126 K N 1.492 121.945 120.400 0.088 0.000 2.118 126 K HA 0.259 4.579 4.320 0.000 0.000 0.264 126 K C 0.705 177.358 176.600 0.088 0.000 1.000 126 K CA -0.727 55.614 56.287 0.090 0.000 0.929 126 K CB 1.006 33.547 32.500 0.068 0.000 1.021 126 K HN 0.399 nan 8.250 nan 0.000 0.463 127 R N 0.339 120.895 120.500 0.094 0.000 2.538 127 R HA -0.064 4.276 4.340 0.000 0.000 0.282 127 R C 0.670 177.007 176.300 0.061 0.000 1.009 127 R CA 1.608 57.762 56.100 0.089 0.000 1.063 127 R CB -0.080 30.270 30.300 0.082 0.000 0.945 127 R HN 0.944 nan 8.270 nan 0.000 0.414 128 G N 2.880 111.707 108.800 0.045 0.000 2.213 128 G HA2 -0.221 3.739 3.960 0.000 0.000 0.236 128 G HA3 -0.221 3.739 3.960 0.000 0.000 0.236 128 G C -0.300 174.587 174.900 -0.021 0.000 0.991 128 G CA 0.113 45.215 45.100 0.005 0.000 0.629 128 G HN 0.658 nan 8.290 nan 0.000 0.517 129 D N 0.431 120.837 120.400 0.010 0.000 2.399 129 D HA 0.403 5.043 4.640 0.000 0.000 0.241 129 D C 0.954 177.252 176.300 -0.004 0.000 1.133 129 D CA 0.154 54.161 54.000 0.013 0.000 0.890 129 D CB 0.803 41.638 40.800 0.057 0.000 1.201 129 D HN 0.327 nan 8.370 nan 0.000 0.432 130 I N 1.823 122.386 120.570 -0.012 0.000 2.312 130 I HA 0.118 4.288 4.170 0.000 0.000 0.291 130 I C -0.216 175.902 176.117 0.001 0.000 1.031 130 I CA -0.480 60.811 61.300 -0.015 0.000 1.293 130 I CB 0.887 38.870 38.000 -0.030 0.000 1.403 130 I HN -0.133 nan 8.210 nan 0.000 0.484 131 V N 7.254 127.203 119.914 0.058 0.000 2.555 131 V HA 0.388 4.508 4.120 0.000 0.000 0.302 131 V C 0.013 176.196 176.094 0.147 0.000 1.038 131 V CA -0.802 61.561 62.300 0.106 0.000 0.887 131 V CB 2.237 34.173 31.823 0.188 0.000 0.991 131 V HN 0.329 nan 8.190 nan 0.000 0.434 132 V N 5.688 125.587 119.914 -0.025 0.000 2.439 132 V HA 0.631 4.751 4.120 0.000 0.000 0.282 132 V C -0.406 175.723 176.094 0.058 0.000 1.039 132 V CA -0.230 61.954 62.300 -0.193 0.000 0.913 132 V CB 0.811 32.299 31.823 -0.560 0.000 0.983 132 V HN 0.809 nan 8.190 nan 0.000 0.460 133 F N 2.370 122.313 119.950 -0.012 0.000 2.645 133 F HA 0.674 5.202 4.527 0.000 0.000 0.310 133 F C -0.588 175.233 175.800 0.035 0.000 1.102 133 F CA -1.487 56.529 58.000 0.026 0.000 0.952 133 F CB 1.446 40.469 39.000 0.040 0.000 1.326 133 F HN 0.181 nan 8.300 nan 0.000 0.456 134 K N 2.009 122.499 120.400 0.151 0.000 2.339 134 K HA 0.086 4.406 4.320 0.000 0.000 0.286 134 K C -1.009 175.621 176.600 0.050 0.000 1.050 134 K CA -0.465 55.847 56.287 0.042 0.000 0.956 134 K CB 0.891 33.418 32.500 0.046 0.000 0.990 134 K HN 0.791 nan 8.250 nan 0.000 0.475 135 Y N 5.038 125.134 120.300 -0.341 0.000 2.721 135 Y HA -0.035 4.515 4.550 0.000 0.000 0.329 135 Y C -1.677 173.968 175.900 -0.424 0.000 1.211 135 Y CA -1.504 56.212 58.100 -0.640 0.000 1.512 135 Y CB 0.339 38.241 38.460 -0.931 0.000 1.249 135 Y HN 0.515 nan 8.280 nan 0.000 0.549 136 P HA -0.198 nan 4.420 nan 0.000 0.211 136 P C 1.002 177.927 177.300 -0.625 0.000 1.179 136 P CA 2.410 65.167 63.100 -0.570 0.000 0.910 136 P CB 0.242 31.640 31.700 -0.503 0.000 0.785 137 E N -1.328 118.275 120.200 -0.996 0.000 2.204 137 E HA -0.138 4.212 4.350 0.000 0.000 0.195 137 E C 0.446 176.809 176.600 -0.395 0.000 0.990 137 E CA 0.822 56.841 56.400 -0.635 0.000 0.821 137 E CB -0.188 29.142 29.700 -0.616 0.000 0.750 137 E HN 0.199 nan 8.360 nan 0.000 0.477 138 D N -0.781 119.383 120.400 -0.393 0.000 2.517 138 D HA 0.065 4.705 4.640 0.000 0.000 0.263 138 D C -2.192 174.108 176.300 0.000 0.000 1.233 138 D CA -1.854 52.128 54.000 -0.030 0.000 0.849 138 D CB 0.847 41.764 40.800 0.195 0.000 1.261 138 D HN -0.129 nan 8.370 nan 0.000 0.516 139 P HA -0.115 nan 4.420 nan 0.000 0.240 139 P C 0.756 178.057 177.300 0.002 0.000 1.186 139 P CA 0.439 63.515 63.100 -0.040 0.000 0.755 139 P CB 0.274 31.944 31.700 -0.049 0.000 0.870 140 K N -1.181 119.230 120.400 0.018 0.000 2.243 140 K HA 0.035 4.355 4.320 0.000 0.000 0.201 140 K C 0.612 177.233 176.600 0.034 0.000 1.051 140 K CA 0.276 56.577 56.287 0.023 0.000 0.970 140 K CB -0.033 32.479 32.500 0.021 0.000 0.755 140 K HN 0.140 nan 8.250 nan 0.000 0.465 141 L N 1.698 122.951 121.223 0.051 0.000 2.325 141 L HA 0.206 4.546 4.340 0.000 0.000 0.279 141 L C -0.211 176.709 176.870 0.083 0.000 1.054 141 L CA -0.197 54.685 54.840 0.071 0.000 0.804 141 L CB 1.110 43.228 42.059 0.099 0.000 1.200 141 L HN -0.060 nan 8.230 nan 0.000 0.436 142 D N 1.605 122.074 120.400 0.115 0.000 2.198 142 D HA 0.338 4.978 4.640 0.000 0.000 0.245 142 D C -0.877 175.501 176.300 0.131 0.000 1.079 142 D CA 0.068 54.132 54.000 0.107 0.000 0.854 142 D CB 1.340 42.308 40.800 0.280 0.000 1.148 142 D HN 0.183 nan 8.370 nan 0.000 0.456 143 Y N 0.740 120.710 120.300 -0.550 0.000 2.562 143 Y HA 0.553 5.103 4.550 0.000 0.000 0.343 143 Y C -0.078 175.414 175.900 -0.679 0.000 1.025 143 Y CA -1.153 56.537 58.100 -0.682 0.000 1.082 143 Y CB 1.804 39.646 38.460 -1.030 0.000 1.264 143 Y HN 0.222 nan 8.280 nan 0.000 0.478 144 I N 3.278 123.735 120.570 -0.188 0.000 2.500 144 I HA 0.447 4.617 4.170 0.000 0.000 0.286 144 I C -1.564 174.627 176.117 0.124 0.000 1.063 144 I CA -0.439 60.833 61.300 -0.047 0.000 1.062 144 I CB 0.658 38.606 38.000 -0.087 0.000 1.223 144 I HN 0.483 nan 8.210 nan 0.000 0.435 145 K N 5.766 126.342 120.400 0.293 0.000 2.430 145 K HA 0.489 4.809 4.320 0.000 0.000 0.268 145 K C -1.235 175.429 176.600 0.108 0.000 1.043 145 K CA -0.991 55.429 56.287 0.220 0.000 0.899 145 K CB 1.791 34.497 32.500 0.343 0.000 1.472 145 K HN 0.559 nan 8.250 nan 0.000 0.451 146 R N 0.477 120.987 120.500 0.017 0.000 2.265 146 R HA 0.445 4.785 4.340 0.000 0.000 0.319 146 R C -0.640 175.645 176.300 -0.024 0.000 1.006 146 R CA -0.281 55.792 56.100 -0.045 0.000 0.880 146 R CB 1.069 31.272 30.300 -0.161 0.000 1.077 146 R HN 0.707 nan 8.270 nan 0.000 0.454 147 A N 4.659 127.474 122.820 -0.008 0.000 2.544 147 A HA 0.137 4.457 4.320 0.000 0.000 0.301 147 A C 0.741 178.368 177.584 0.072 0.000 1.368 147 A CA -0.394 51.657 52.037 0.023 0.000 1.045 147 A CB 0.478 19.482 19.000 0.006 0.000 1.129 147 A HN 0.695 nan 8.150 nan 0.000 0.540 148 V N 2.642 122.613 119.914 0.095 0.000 2.599 148 V HA 0.110 4.230 4.120 0.000 0.000 0.245 148 V C 1.528 177.719 176.094 0.162 0.000 1.046 148 V CA 1.801 64.180 62.300 0.132 0.000 1.065 148 V CB 0.188 32.105 31.823 0.157 0.000 0.703 148 V HN 0.858 nan 8.190 nan 0.000 0.464 149 G N 0.426 109.360 108.800 0.225 0.000 2.533 149 G HA2 0.602 4.562 3.960 0.000 0.000 0.310 149 G HA3 0.602 4.562 3.960 0.000 0.000 0.310 149 G C -0.808 174.175 174.900 0.140 0.000 1.266 149 G CA -0.398 44.806 45.100 0.174 0.000 0.967 149 G HN 0.202 nan 8.290 nan 0.000 0.493 150 L N 3.369 124.628 121.223 0.059 0.000 2.421 150 L HA 0.397 4.737 4.340 0.000 0.000 0.263 150 L C -1.605 175.147 176.870 -0.197 0.000 1.122 150 L CA -2.064 52.736 54.840 -0.066 0.000 0.804 150 L CB 1.555 43.622 42.059 0.013 0.000 1.150 150 L HN 0.316 nan 8.230 nan 0.000 0.457 151 P HA -0.051 nan 4.420 nan 0.000 0.262 151 P C 0.647 177.845 177.300 -0.170 0.000 1.182 151 P CA 1.023 63.937 63.100 -0.309 0.000 0.761 151 P CB 0.784 32.266 31.700 -0.363 0.000 0.795 152 G N 2.488 111.200 108.800 -0.146 0.000 2.258 152 G HA2 -0.186 3.774 3.960 0.000 0.000 0.233 152 G HA3 -0.186 3.774 3.960 0.000 0.000 0.233 152 G C 0.000 174.863 174.900 -0.062 0.000 1.006 152 G CA -0.147 44.897 45.100 -0.093 0.000 0.620 152 G HN 0.519 nan 8.290 nan 0.000 0.511 153 D N 0.912 121.279 120.400 -0.056 0.000 2.414 153 D HA 0.414 5.054 4.640 0.000 0.000 0.242 153 D C 0.508 176.798 176.300 -0.017 0.000 1.129 153 D CA 0.419 54.404 54.000 -0.026 0.000 0.885 153 D CB 1.078 41.871 40.800 -0.011 0.000 1.198 153 D HN 0.455 nan 8.370 nan 0.000 0.437 154 K N 1.772 122.167 120.400 -0.007 0.000 2.316 154 K HA 0.376 4.696 4.320 0.000 0.000 0.267 154 K C -1.318 175.283 176.600 0.001 0.000 1.025 154 K CA -0.628 55.660 56.287 0.003 0.000 0.896 154 K CB 0.642 33.141 32.500 -0.002 0.000 1.124 154 K HN 0.090 nan 8.250 nan 0.000 0.451 155 V N 3.608 123.516 119.914 -0.010 0.000 2.427 155 V HA 0.384 4.504 4.120 0.000 0.000 0.286 155 V C -0.296 175.844 176.094 0.076 0.000 1.034 155 V CA -0.502 61.776 62.300 -0.037 0.000 0.893 155 V CB 1.730 33.342 31.823 -0.351 0.000 0.982 155 V HN 0.825 nan 8.190 nan 0.000 0.452 156 T N 4.431 119.048 114.554 0.105 0.000 2.928 156 T HA 0.463 4.813 4.350 0.000 0.000 0.296 156 T C -1.505 173.343 174.700 0.247 0.000 1.000 156 T CA -0.361 61.814 62.100 0.124 0.000 0.989 156 T CB 1.145 70.036 68.868 0.038 0.000 1.005 156 T HN 0.514 nan 8.240 nan 0.000 0.442 157 Y N 2.592 122.986 120.300 0.156 0.000 2.328 157 Y HA 0.490 5.040 4.550 0.000 0.000 0.336 157 Y C -0.610 175.373 175.900 0.138 0.000 0.960 157 Y CA -1.574 56.634 58.100 0.180 0.000 1.134 157 Y CB 1.245 39.872 38.460 0.279 0.000 1.166 157 Y HN 0.614 nan 8.280 nan 0.000 0.464 158 D N 8.204 128.378 120.400 -0.376 0.000 2.380 158 D HA 0.317 4.957 4.640 0.000 0.000 0.230 158 D C -2.030 173.972 176.300 -0.497 0.000 1.154 158 D CA -2.312 51.502 54.000 -0.311 0.000 0.859 158 D CB 1.724 42.388 40.800 -0.226 0.000 1.045 158 D HN 0.307 nan 8.370 nan 0.000 0.495 159 P HA -0.205 nan 4.420 nan 0.000 0.216 159 P C 1.372 178.608 177.300 -0.106 0.000 1.153 159 P CA 0.627 63.676 63.100 -0.084 0.000 0.858 159 P CB 0.277 31.994 31.700 0.028 0.000 0.789 160 V N 0.286 120.132 119.914 -0.113 0.000 2.244 160 V HA -0.220 3.900 4.120 0.000 0.000 0.244 160 V C 2.435 178.462 176.094 -0.113 0.000 1.042 160 V CA 2.659 64.907 62.300 -0.086 0.000 1.006 160 V CB -1.653 30.127 31.823 -0.071 0.000 0.641 160 V HN 0.267 nan 8.190 nan 0.000 0.446 161 S N -1.343 114.256 115.700 -0.169 0.000 2.527 161 S HA -0.008 4.462 4.470 0.000 0.000 0.222 161 S C 0.884 175.330 174.600 -0.257 0.000 0.985 161 S CA 0.249 58.335 58.200 -0.190 0.000 0.921 161 S CB -0.356 62.726 63.200 -0.197 0.000 0.772 161 S HN 0.600 nan 8.310 nan 0.000 0.529 162 K N 0.993 121.189 120.400 -0.340 0.000 3.244 162 K HA -0.149 4.171 4.320 0.000 0.000 0.270 162 K C -0.935 175.473 176.600 -0.319 0.000 1.016 162 K CA 0.796 56.877 56.287 -0.344 0.000 0.754 162 K CB -1.666 30.820 32.500 -0.023 0.000 1.326 162 K HN 0.679 nan 8.250 nan 0.000 0.465 163 E N 0.193 120.123 120.200 -0.450 0.000 2.317 163 E HA 0.472 4.822 4.350 0.000 0.000 0.270 163 E C -0.457 176.176 176.600 0.056 0.000 0.885 163 E CA -0.928 55.282 56.400 -0.316 0.000 0.760 163 E CB 1.817 31.183 29.700 -0.556 0.000 1.227 163 E HN 0.075 nan 8.360 nan 0.000 0.434 164 L N 1.152 122.599 121.223 0.374 0.000 2.360 164 L HA 0.496 4.836 4.340 0.000 0.000 0.271 164 L C -0.185 176.831 176.870 0.244 0.000 1.057 164 L CA -0.367 54.686 54.840 0.354 0.000 0.803 164 L CB 1.700 43.983 42.059 0.373 0.000 1.207 164 L HN 0.472 nan 8.230 nan 0.000 0.445 165 T N 3.437 118.093 114.554 0.170 0.000 2.847 165 T HA 0.531 4.881 4.350 0.000 0.000 0.291 165 T C -0.489 174.262 174.700 0.084 0.000 0.998 165 T CA -0.351 61.815 62.100 0.111 0.000 0.967 165 T CB 0.980 69.892 68.868 0.073 0.000 0.954 165 T HN 0.146 nan 8.240 nan 0.000 0.441 166 I N 3.482 124.095 120.570 0.071 0.000 2.404 166 I HA 0.389 4.559 4.170 0.000 0.000 0.293 166 I C 0.134 176.270 176.117 0.032 0.000 0.992 166 I CA -0.700 60.629 61.300 0.048 0.000 1.149 166 I CB 1.680 39.713 38.000 0.054 0.000 1.315 166 I HN 0.624 nan 8.210 nan 0.000 0.446 167 Q N 6.853 126.664 119.800 0.018 0.000 2.464 167 Q HA 0.356 4.696 4.340 0.000 0.000 0.256 167 Q C -2.484 173.517 176.000 0.003 0.000 1.020 167 Q CA -1.725 54.085 55.803 0.010 0.000 0.716 167 Q CB 2.061 30.802 28.738 0.006 0.000 1.230 167 Q HN 0.324 nan 8.270 nan 0.000 0.494 168 P HA -0.027 nan 4.420 nan 0.000 0.265 168 P C 0.070 177.365 177.300 -0.009 0.000 1.193 168 P CA 0.807 63.906 63.100 -0.002 0.000 0.765 168 P CB 0.583 32.285 31.700 0.004 0.000 0.823 169 G N 2.439 111.228 108.800 -0.019 0.000 3.320 169 G HA2 -0.155 3.805 3.960 0.000 0.000 0.430 169 G HA3 -0.155 3.805 3.960 0.000 0.000 0.430 169 G C 0.175 175.063 174.900 -0.020 0.000 0.806 169 G CA -0.284 44.803 45.100 -0.022 0.000 0.746 169 G HN 0.786 nan 8.290 nan 0.000 0.414 170 C N 1.719 121.004 119.300 -0.025 0.000 4.118 170 C HA 0.532 4.992 4.460 0.000 0.000 0.383 170 C C 2.376 177.351 174.990 -0.026 0.000 3.019 170 C CA 1.044 60.049 59.018 -0.021 0.000 1.604 170 C CB -0.735 26.995 27.740 -0.016 0.000 2.368 170 C HN 1.992 nan 8.230 nan 0.000 0.317 171 S N 0.702 116.382 115.700 -0.034 0.000 2.442 171 S HA 0.310 4.780 4.470 0.000 0.000 0.236 171 S C 1.220 175.803 174.600 -0.029 0.000 1.007 171 S CA 2.014 60.191 58.200 -0.039 0.000 0.965 171 S CB -0.274 nan 63.200 nan 0.000 0.773 171 S HN 1.152 nan 8.310 nan 0.000 0.504 179 A N 0.446 123.273 122.820 0.012 0.000 1.959 179 A HA 0.532 4.852 4.320 0.000 0.000 0.239 179 A C -0.581 177.015 177.584 0.020 0.000 1.707 179 A CA -0.325 51.722 52.037 0.016 0.000 1.784 179 A CB -0.942 nan 19.000 nan 0.000 0.844 179 A HN 2.065 nan 8.150 nan 0.000 0.888 180 L N 2.581 123.818 121.223 0.024 0.000 2.615 180 L HA 0.295 4.635 4.340 0.000 0.000 0.284 180 L C -1.667 175.219 176.870 0.027 0.000 1.237 180 L CA -0.135 54.720 54.840 0.025 0.000 0.905 180 L CB 0.145 42.223 42.059 0.031 0.000 1.149 180 L HN 0.450 nan 8.230 nan 0.000 0.499 181 P HA 0.090 nan 4.420 nan 0.000 0.277 181 P C -1.228 176.073 177.300 0.002 0.000 1.354 181 P CA -0.094 63.015 63.100 0.015 0.000 0.891 181 P CB 0.627 32.332 31.700 0.009 0.000 1.058 182 V N 4.693 124.613 119.914 0.011 0.000 2.334 182 V HA 0.377 4.497 4.120 0.000 0.000 0.281 182 V C 0.704 176.762 176.094 -0.060 0.000 1.016 182 V CA -0.238 62.039 62.300 -0.037 0.000 0.832 182 V CB 1.497 33.345 31.823 0.041 0.000 0.999 182 V HN 0.642 nan 8.190 nan 0.000 0.439 183 T N 1.719 116.160 114.554 -0.188 0.000 2.863 183 T HA 0.771 5.121 4.350 0.000 0.000 0.285 183 T C -1.117 173.383 174.700 -0.332 0.000 1.009 183 T CA -0.668 61.358 62.100 -0.123 0.000 0.989 183 T CB 1.592 70.432 68.868 -0.045 0.000 1.004 183 T HN 0.286 nan 8.240 nan 0.000 0.455 184 Y N 1.202 121.504 120.300 0.003 0.000 2.393 184 Y HA 0.575 5.125 4.550 0.000 0.000 0.341 184 Y C 1.184 177.083 175.900 -0.002 0.000 0.988 184 Y CA -0.852 57.246 58.100 -0.004 0.000 1.078 184 Y CB 2.036 40.498 38.460 0.003 0.000 1.203 184 Y HN 1.023 nan 8.280 nan 0.000 0.453 185 S N 1.645 117.415 115.700 0.116 0.000 2.640 185 S HA 0.306 4.776 4.470 0.000 0.000 0.262 185 S C -0.140 174.513 174.600 0.088 0.000 1.232 185 S CA -0.975 57.269 58.200 0.074 0.000 0.988 185 S CB 0.386 63.610 63.200 0.040 0.000 1.034 185 S HN 0.636 nan 8.310 nan 0.000 0.569 186 N N 0.525 119.260 118.700 0.059 0.000 2.520 186 N HA 0.213 4.953 4.740 0.000 0.000 0.273 186 N C -0.534 175.006 175.510 0.051 0.000 1.155 186 N CA -0.210 52.870 53.050 0.050 0.000 0.967 186 N CB 0.918 39.427 38.487 0.036 0.000 1.092 186 N HN 0.458 nan 8.380 nan 0.000 0.457 187 V N 1.996 121.939 119.914 0.047 0.000 2.673 187 V HA -0.020 4.101 4.120 0.000 0.000 0.303 187 V C 0.775 176.893 176.094 0.041 0.000 1.046 187 V CA 0.644 62.972 62.300 0.047 0.000 1.126 187 V CB 0.172 32.018 31.823 0.038 0.000 0.934 187 V HN 0.621 nan 8.190 nan 0.000 0.487 188 E N 5.719 125.946 120.200 0.045 0.000 2.356 188 E HA 0.433 4.783 4.350 0.000 0.000 0.275 188 E C -2.732 173.894 176.600 0.042 0.000 0.904 188 E CA -2.204 54.219 56.400 0.038 0.000 0.757 188 E CB 2.923 32.643 29.700 0.034 0.000 1.232 188 E HN 0.424 nan 8.360 nan 0.000 0.442 189 P HA -0.032 nan 4.420 nan 0.000 0.267 189 P C -0.312 177.009 177.300 0.035 0.000 1.205 189 P CA 0.044 63.167 63.100 0.038 0.000 0.765 189 P CB 1.034 32.750 31.700 0.027 0.000 0.828 190 S N 1.982 117.715 115.700 0.055 0.000 2.686 190 S HA 0.207 4.677 4.470 0.000 0.000 0.270 190 S C 0.492 175.074 174.600 -0.030 0.000 1.194 190 S CA -0.279 57.953 58.200 0.052 0.000 0.990 190 S CB 0.255 63.551 63.200 0.159 0.000 1.029 190 S HN 0.279 nan 8.310 nan 0.000 0.560 191 D N -0.450 119.839 120.400 -0.185 0.000 2.328 191 D HA 0.282 4.922 4.640 0.000 0.000 0.226 191 D C -0.835 175.145 176.300 -0.533 0.000 1.066 191 D CA 0.316 54.086 54.000 -0.385 0.000 0.861 191 D CB -0.234 40.243 40.800 -0.538 0.000 0.912 191 D HN 0.345 nan 8.370 nan 0.000 0.521 192 F N 0.203 120.177 119.950 0.039 0.000 2.508 192 F HA 0.490 5.017 4.527 0.000 0.000 0.325 192 F C 0.130 175.992 175.800 0.103 0.000 1.090 192 F CA -1.261 56.782 58.000 0.072 0.000 0.945 192 F CB 1.484 40.506 39.000 0.038 0.000 1.156 192 F HN -0.359 nan 8.300 nan 0.000 0.463 193 V N 2.440 122.559 119.914 0.342 0.000 2.604 193 V HA 0.408 4.528 4.120 0.000 0.000 0.305 193 V C -0.728 175.527 176.094 0.268 0.000 1.043 193 V CA -0.823 61.617 62.300 0.233 0.000 0.888 193 V CB 1.823 33.735 31.823 0.149 0.000 0.995 193 V HN 0.740 nan 8.190 nan 0.000 0.429 194 Q N 2.584 122.443 119.800 0.098 0.000 2.348 194 Q HA 0.512 4.852 4.340 0.000 0.000 0.265 194 Q C -0.277 175.525 176.000 -0.330 0.000 0.998 194 Q CA -0.521 55.225 55.803 -0.094 0.000 0.831 194 Q CB 1.595 30.246 28.738 -0.146 0.000 1.251 194 Q HN 0.939 nan 8.270 nan 0.000 0.456 195 T N 0.482 114.916 114.554 -0.201 0.000 2.909 195 T HA 0.540 4.891 4.350 0.000 0.000 0.286 195 T C -0.318 174.198 174.700 -0.306 0.000 1.002 195 T CA -0.486 61.479 62.100 -0.224 0.000 1.074 195 T CB 0.568 69.445 68.868 0.016 0.000 0.984 195 T HN 0.253 nan 8.240 nan 0.000 0.495 196 F N 0.960 120.914 119.950 0.006 0.000 2.425 196 F HA 0.581 5.108 4.527 0.000 0.000 0.331 196 F C 1.012 176.807 175.800 -0.008 0.000 1.085 196 F CA -1.218 56.776 58.000 -0.011 0.000 1.028 196 F CB 1.826 40.823 39.000 -0.005 0.000 1.177 196 F HN 0.660 nan 8.300 nan 0.000 0.487 197 S N 1.966 117.792 115.700 0.210 0.000 2.475 197 S HA 0.698 5.168 4.470 0.000 0.000 0.281 197 S C 0.376 175.026 174.600 0.082 0.000 1.198 197 S CA -0.464 57.799 58.200 0.105 0.000 1.063 197 S CB 0.365 63.603 63.200 0.064 0.000 0.972 197 S HN 0.890 nan 8.310 nan 0.000 0.486 198 R N 2.525 123.061 120.500 0.059 0.000 2.696 198 R HA 0.904 5.244 4.340 0.000 0.000 0.218 198 R C 0.782 177.092 176.300 0.017 0.000 1.202 198 R CA 0.456 56.577 56.100 0.035 0.000 1.043 198 R CB -1.472 nan 30.300 nan 0.000 1.292 198 R HN 2.112 nan 8.270 nan 0.000 0.521 199 R N -2.452 118.053 120.500 0.009 0.000 1.991 199 R HA 0.462 4.802 4.340 0.000 0.000 0.426 199 R C 0.676 176.974 176.300 -0.003 0.000 1.233 199 R CA 1.156 57.258 56.100 0.003 0.000 0.767 199 R CB -2.770 nan 30.300 nan 0.000 2.504 199 R HN 2.950 nan 8.270 nan 0.000 0.559 200 N N -0.885 117.813 118.700 -0.004 0.000 2.828 200 N HA 0.234 4.974 4.740 0.000 0.000 0.248 200 N C 1.660 177.163 175.510 -0.011 0.000 1.044 200 N CA 2.313 55.359 53.050 -0.007 0.000 0.851 200 N CB -1.812 nan 38.487 nan 0.000 1.136 200 N HN 2.917 nan 8.380 nan 0.000 0.572 201 G N -3.164 105.630 108.800 -0.010 0.000 2.153 201 G HA2 0.214 4.174 3.960 0.000 0.000 0.252 201 G HA3 0.214 4.174 3.960 0.000 0.000 0.252 201 G C 1.215 176.097 174.900 -0.030 0.000 0.994 201 G CA 1.315 46.406 45.100 -0.016 0.000 0.698 201 G HN 2.297 nan 8.290 nan 0.000 0.521 202 G N -1.587 107.193 108.800 -0.033 0.000 2.613 202 G HA2 0.947 4.907 3.960 0.000 0.000 0.303 202 G HA3 0.947 4.907 3.960 0.000 0.000 0.303 202 G C -0.331 174.522 174.900 -0.079 0.000 1.312 202 G CA 0.829 45.895 45.100 -0.056 0.000 1.036 202 G HN 1.306 nan 8.290 nan 0.000 0.513 203 E N -1.988 118.136 120.200 -0.127 0.000 2.256 203 E HA 0.747 5.097 4.350 0.000 0.000 0.267 203 E C 0.144 176.688 176.600 -0.093 0.000 0.892 203 E CA -0.180 56.108 56.400 -0.187 0.000 0.775 203 E CB 1.842 nan 29.700 nan 0.000 1.207 203 E HN 1.324 nan 8.360 nan 0.000 0.420 204 A N -0.005 122.825 122.820 0.017 0.000 1.848 204 A HA 0.869 5.189 4.320 0.000 0.000 0.184 204 A C 1.234 178.900 177.584 0.136 0.000 1.946 204 A CA 1.677 53.746 52.037 0.053 0.000 1.093 204 A CB 0.085 19.107 19.000 0.037 0.000 1.014 204 A HN 2.318 nan 8.150 nan 0.000 0.638 205 T N -0.230 114.425 114.554 0.168 0.000 3.733 205 T HA 0.426 4.776 4.350 0.000 0.000 0.209 205 T C 0.184 174.862 174.700 -0.037 0.000 0.567 205 T CA 0.615 62.768 62.100 0.087 0.000 0.917 205 T CB -1.579 nan 68.868 nan 0.000 1.375 205 T HN 1.413 nan 8.240 nan 0.000 0.497 206 S N 0.572 116.255 115.700 -0.029 0.000 2.593 206 S HA 0.598 5.068 4.470 0.000 0.000 0.217 206 S C 1.528 176.078 174.600 -0.083 0.000 0.966 206 S CA 0.742 58.932 58.200 -0.016 0.000 0.914 206 S CB 0.265 63.506 63.200 0.067 0.000 0.776 206 S HN 2.573 nan 8.310 nan 0.000 0.523 207 G N 0.237 108.857 108.800 -0.298 0.000 2.347 207 G HA2 0.279 4.239 3.960 0.000 0.000 0.341 207 G HA3 0.279 4.239 3.960 0.000 0.000 0.341 207 G C -1.561 172.880 174.900 -0.765 0.000 1.287 207 G CA -1.159 43.611 45.100 -0.550 0.000 0.984 207 G HN 0.183 nan 8.290 nan 0.000 0.526 208 F N -0.211 119.426 119.950 -0.522 0.000 2.507 208 F HA 0.850 5.377 4.527 0.000 0.000 0.325 208 F C -0.187 175.267 175.800 -0.577 0.000 1.116 208 F CA -0.710 57.080 58.000 -0.350 0.000 0.930 208 F CB 2.048 40.882 39.000 -0.277 0.000 1.146 208 F HN 0.376 nan 8.300 nan 0.000 0.447 209 F N 0.329 120.451 119.950 0.286 0.000 2.578 209 F HA 0.358 4.885 4.527 0.000 0.000 0.311 209 F C -0.164 175.781 175.800 0.241 0.000 1.094 209 F CA -1.124 57.005 58.000 0.215 0.000 0.923 209 F CB 1.844 40.900 39.000 0.094 0.000 1.230 209 F HN 0.362 nan 8.300 nan 0.000 0.450 210 E N 2.092 122.488 120.200 0.327 0.000 2.152 210 E HA 0.545 4.895 4.350 0.000 0.000 0.285 210 E C -1.500 175.134 176.600 0.056 0.000 1.043 210 E CA -0.277 56.148 56.400 0.041 0.000 0.839 210 E CB 1.042 30.704 29.700 -0.063 0.000 1.069 210 E HN 0.452 nan 8.360 nan 0.000 0.399 211 V N 6.659 126.577 119.914 0.007 0.000 2.588 211 V HA 0.302 4.422 4.120 0.000 0.000 0.304 211 V C -2.243 173.833 176.094 -0.030 0.000 1.042 211 V CA -2.123 60.181 62.300 0.006 0.000 0.877 211 V CB 1.805 33.642 31.823 0.025 0.000 0.996 211 V HN 0.764 nan 8.190 nan 0.000 0.425 212 P HA 0.029 nan 4.420 nan 0.000 0.263 212 P C 0.498 177.782 177.300 -0.027 0.000 1.175 212 P CA 0.234 63.315 63.100 -0.032 0.000 0.761 212 P CB 0.388 32.075 31.700 -0.022 0.000 0.794 213 K N 2.008 122.391 120.400 -0.029 0.000 2.585 213 K HA -0.140 4.180 4.320 0.000 0.000 0.194 213 K C 0.957 177.551 176.600 -0.010 0.000 1.037 213 K CA 1.252 57.528 56.287 -0.019 0.000 0.964 213 K CB -0.530 31.958 32.500 -0.019 0.000 0.787 213 K HN 0.622 nan 8.250 nan 0.000 0.488 214 N N -0.110 118.584 118.700 -0.011 0.000 2.214 214 N HA 0.046 4.786 4.740 0.000 0.000 0.214 214 N C -0.367 175.138 175.510 -0.009 0.000 1.132 214 N CA -0.286 52.759 53.050 -0.008 0.000 0.856 214 N CB 0.564 39.047 38.487 -0.008 0.000 1.020 214 N HN 0.024 nan 8.380 nan 0.000 0.509 215 E N -0.319 119.875 120.200 -0.011 0.000 2.393 215 E HA 0.490 4.840 4.350 0.000 0.000 0.265 215 E C -0.969 175.623 176.600 -0.013 0.000 0.941 215 E CA -0.896 55.495 56.400 -0.014 0.000 0.801 215 E CB 2.321 32.010 29.700 -0.019 0.000 1.313 215 E HN 0.038 nan 8.360 nan 0.000 0.435 216 T N 0.325 114.867 114.554 -0.020 0.000 2.778 216 T HA 0.486 4.836 4.350 0.000 0.000 0.293 216 T C -1.205 173.469 174.700 -0.044 0.000 1.144 216 T CA -0.907 61.180 62.100 -0.021 0.000 1.010 216 T CB 1.646 70.507 68.868 -0.011 0.000 1.325 216 T HN 0.188 nan 8.240 nan 0.000 0.515 217 K N 0.895 121.264 120.400 -0.052 0.000 2.422 217 K HA 0.512 4.832 4.320 0.000 0.000 0.251 217 K C -1.091 175.474 176.600 -0.058 0.000 0.933 217 K CA -0.810 55.424 56.287 -0.088 0.000 0.798 217 K CB 2.354 34.765 32.500 -0.149 0.000 1.238 217 K HN 0.441 nan 8.250 nan 0.000 0.428 218 E N 2.055 122.222 120.200 -0.055 0.000 2.360 218 E HA 0.046 4.396 4.350 0.000 0.000 0.269 218 E C -0.454 176.141 176.600 -0.008 0.000 1.022 218 E CA 0.727 57.114 56.400 -0.022 0.000 0.887 218 E CB 0.228 29.916 29.700 -0.020 0.000 0.990 218 E HN 0.522 nan 8.360 nan 0.000 0.426 219 N N 1.841 120.564 118.700 0.038 0.000 2.754 219 N HA -0.159 4.581 4.740 0.000 0.000 0.248 219 N C -0.629 174.906 175.510 0.041 0.000 1.093 219 N CA 1.309 54.420 53.050 0.103 0.000 0.699 219 N CB -1.263 37.289 38.487 0.108 0.000 1.016 219 N HN 0.488 nan 8.380 nan 0.000 0.552 220 G N -0.509 108.281 108.800 -0.016 0.000 2.574 220 G HA2 0.744 4.704 3.960 0.000 0.000 0.299 220 G HA3 0.744 4.704 3.960 0.000 0.000 0.299 220 G C -1.042 173.813 174.900 -0.075 0.000 1.298 220 G CA -0.539 44.484 45.100 -0.128 0.000 0.952 220 G HN 0.161 nan 8.290 nan 0.000 0.477 221 I N -0.257 120.236 120.570 -0.129 0.000 2.545 221 I HA 0.676 4.846 4.170 0.000 0.000 0.292 221 I C -0.159 175.970 176.117 0.019 0.000 1.040 221 I CA -1.472 59.819 61.300 -0.015 0.000 1.068 221 I CB 2.169 40.188 38.000 0.030 0.000 1.251 221 I HN 0.450 nan 8.210 nan 0.000 0.424 222 R N 6.313 126.843 120.500 0.050 0.000 2.389 222 R HA 0.511 4.851 4.340 0.000 0.000 0.295 222 R C -1.277 175.078 176.300 0.091 0.000 1.075 222 R CA -0.046 56.096 56.100 0.070 0.000 1.005 222 R CB 0.284 30.616 30.300 0.055 0.000 0.987 222 R HN 0.683 nan 8.270 nan 0.000 0.452 223 L N 2.930 124.228 121.223 0.125 0.000 2.350 223 L HA 0.353 4.693 4.340 0.000 0.000 0.275 223 L C 0.198 177.138 176.870 0.117 0.000 1.099 223 L CA -0.490 54.432 54.840 0.136 0.000 0.808 223 L CB 1.741 43.908 42.059 0.181 0.000 1.149 223 L HN 0.690 nan 8.230 nan 0.000 0.442 224 S N 1.360 117.121 115.700 0.102 0.000 2.646 224 S HA 0.398 4.868 4.470 0.000 0.000 0.276 224 S C -0.426 174.230 174.600 0.092 0.000 1.222 224 S CA -0.616 57.636 58.200 0.086 0.000 1.014 224 S CB 1.853 65.097 63.200 0.073 0.000 0.991 224 S HN 0.611 nan 8.310 nan 0.000 0.533 225 E N 0.774 121.022 120.200 0.081 0.000 2.367 225 E HA 0.665 5.015 4.350 0.000 0.000 0.273 225 E C -0.967 175.675 176.600 0.071 0.000 0.903 225 E CA -0.886 55.563 56.400 0.082 0.000 0.764 225 E CB 1.394 31.145 29.700 0.085 0.000 1.252 225 E HN 0.747 nan 8.360 nan 0.000 0.446 226 R N 1.536 122.079 120.500 0.071 0.000 2.741 226 R HA 0.424 4.764 4.340 0.000 0.000 0.276 226 R C -1.507 174.818 176.300 0.041 0.000 1.028 226 R CA -1.061 55.081 56.100 0.071 0.000 0.865 226 R CB 1.025 31.390 30.300 0.107 0.000 1.268 226 R HN 0.304 nan 8.270 nan 0.000 0.475 227 K N 0.886 121.297 120.400 0.019 0.000 2.182 227 K HA 0.241 4.561 4.320 0.000 0.000 0.262 227 K C -1.048 175.461 176.600 -0.152 0.000 0.957 227 K CA -0.687 55.559 56.287 -0.069 0.000 0.842 227 K CB 1.976 34.447 32.500 -0.048 0.000 1.099 227 K HN 0.534 nan 8.250 nan 0.000 0.438 228 E N 2.040 122.024 120.200 -0.360 0.000 2.176 228 E HA 0.204 4.554 4.350 0.000 0.000 0.267 228 E C -1.267 175.081 176.600 -0.419 0.000 0.893 228 E CA -0.558 55.506 56.400 -0.560 0.000 0.761 228 E CB 1.544 30.926 29.700 -0.530 0.000 1.133 228 E HN 0.374 nan 8.360 nan 0.000 0.409 229 T N 5.465 119.800 114.554 -0.365 0.000 2.770 229 T HA 0.329 4.679 4.350 0.000 0.000 0.297 229 T C -0.118 174.510 174.700 -0.121 0.000 0.997 229 T CA -0.463 61.536 62.100 -0.168 0.000 0.949 229 T CB 0.224 69.018 68.868 -0.123 0.000 0.941 229 T HN 0.390 nan 8.240 nan 0.000 0.457 230 L N 4.111 125.326 121.223 -0.014 0.000 2.287 230 L HA 0.463 4.803 4.340 0.000 0.000 0.280 230 L C 1.439 178.325 176.870 0.027 0.000 1.055 230 L CA -0.236 54.619 54.840 0.024 0.000 0.863 230 L CB 0.043 42.154 42.059 0.087 0.000 1.245 230 L HN 0.992 nan 8.230 nan 0.000 0.432 231 G N 3.055 111.862 108.800 0.012 0.000 2.846 231 G HA2 -0.390 3.570 3.960 0.000 0.000 0.317 231 G HA3 -0.390 3.570 3.960 0.000 0.000 0.317 231 G C 0.563 175.471 174.900 0.012 0.000 1.210 231 G CA 0.516 45.625 45.100 0.016 0.000 0.972 231 G HN 0.776 nan 8.290 nan 0.000 0.567 232 D N 0.497 120.909 120.400 0.021 0.000 2.395 232 D HA 0.322 4.962 4.640 0.000 0.000 0.213 232 D C 0.505 176.821 176.300 0.026 0.000 1.110 232 D CA 0.424 54.435 54.000 0.019 0.000 0.835 232 D CB 0.527 41.339 40.800 0.019 0.000 0.965 232 D HN 0.524 nan 8.370 nan 0.000 0.505 233 V N 0.957 120.893 119.914 0.038 0.000 2.448 233 V HA 0.372 4.492 4.120 0.000 0.000 0.295 233 V C -0.031 176.110 176.094 0.079 0.000 1.025 233 V CA -0.404 61.932 62.300 0.060 0.000 0.859 233 V CB 1.797 33.663 31.823 0.073 0.000 0.988 233 V HN 0.007 nan 8.190 nan 0.000 0.431 234 T N 4.668 119.266 114.554 0.073 0.000 2.807 234 T HA 0.720 5.070 4.350 0.000 0.000 0.279 234 T C -0.697 174.072 174.700 0.115 0.000 0.993 234 T CA -0.429 61.696 62.100 0.042 0.000 0.970 234 T CB 0.910 69.778 68.868 0.001 0.000 0.950 234 T HN 1.060 nan 8.240 nan 0.000 0.441 235 H N 0.089 119.163 119.070 0.006 0.000 3.008 235 H HA 0.740 5.296 4.556 0.000 0.000 0.354 235 H C -0.755 174.595 175.328 0.036 0.000 1.252 235 H CA -1.308 54.758 56.048 0.031 0.000 1.117 235 H CB 1.132 30.914 29.762 0.033 0.000 1.857 235 H HN 0.348 nan 8.280 nan 0.000 0.547 236 R N 0.514 121.047 120.500 0.055 0.000 2.546 236 R HA 0.633 4.973 4.340 0.000 0.000 0.266 236 R C -0.274 176.073 176.300 0.079 0.000 1.086 236 R CA -0.557 55.550 56.100 0.011 0.000 1.160 236 R CB 1.056 31.393 30.300 0.062 0.000 1.138 236 R HN 0.742 nan 8.270 nan 0.000 0.567 237 I N -2.324 118.281 120.570 0.059 0.000 3.006 237 I HA 0.464 4.634 4.170 0.000 0.000 0.306 237 I C -1.415 174.750 176.117 0.080 0.000 1.250 237 I CA -1.170 60.191 61.300 0.101 0.000 0.996 237 I CB 1.921 40.007 38.000 0.143 0.000 1.261 237 I HN 0.323 nan 8.210 nan 0.000 0.442 238 L N 2.615 123.876 121.223 0.064 0.000 2.342 238 L HA 0.758 5.098 4.340 0.000 0.000 0.271 238 L C -0.358 176.566 176.870 0.089 0.000 1.008 238 L CA -0.563 54.315 54.840 0.062 0.000 0.818 238 L CB 2.329 44.390 42.059 0.003 0.000 1.296 238 L HN 0.869 nan 8.230 nan 0.000 0.427 239 T N -1.065 113.551 114.554 0.103 0.000 2.900 239 T HA 0.592 4.942 4.350 0.000 0.000 0.295 239 T C -0.644 174.130 174.700 0.123 0.000 1.044 239 T CA -0.719 61.452 62.100 0.118 0.000 0.995 239 T CB 2.013 70.945 68.868 0.107 0.000 1.072 239 T HN 0.133 nan 8.240 nan 0.000 0.473 240 V N 4.630 124.628 119.914 0.140 0.000 2.318 240 V HA 0.277 4.397 4.120 0.000 0.000 0.271 240 V C -1.479 174.695 176.094 0.132 0.000 1.030 240 V CA -1.795 60.595 62.300 0.149 0.000 0.844 240 V CB 0.911 32.845 31.823 0.185 0.000 1.015 240 V HN 0.756 nan 8.190 nan 0.000 0.460 241 P HA -0.199 nan 4.420 nan 0.000 0.216 241 P C 1.516 178.873 177.300 0.094 0.000 1.154 241 P CA 1.545 64.699 63.100 0.091 0.000 0.865 241 P CB 0.100 31.849 31.700 0.081 0.000 0.789 242 I N -5.216 115.426 120.570 0.120 0.000 3.564 242 I HA 0.276 4.446 4.170 0.000 0.000 0.294 242 I C 0.766 176.952 176.117 0.115 0.000 1.289 242 I CA -0.140 61.230 61.300 0.117 0.000 1.325 242 I CB -0.434 37.658 38.000 0.154 0.000 1.039 242 I HN -0.227 nan 8.210 nan 0.000 0.474 243 A N 1.263 124.163 122.820 0.132 0.000 2.294 243 A HA 0.721 5.041 4.320 0.000 0.000 0.330 243 A C -0.455 177.200 177.584 0.117 0.000 1.133 243 A CA -0.405 51.711 52.037 0.130 0.000 0.836 243 A CB 1.300 20.401 19.000 0.170 0.000 1.190 243 A HN 0.498 nan 8.150 nan 0.000 0.492 244 Q N 0.655 120.524 119.800 0.115 0.000 2.327 244 Q HA 0.282 4.622 4.340 0.000 0.000 0.265 244 Q C -1.778 174.304 176.000 0.137 0.000 0.993 244 Q CA -0.735 55.138 55.803 0.115 0.000 0.885 244 Q CB 1.640 30.419 28.738 0.068 0.000 1.379 244 Q HN 0.774 nan 8.270 nan 0.000 0.408 245 D N 2.712 123.231 120.400 0.197 0.000 2.443 245 D HA 0.015 4.655 4.640 0.000 0.000 0.239 245 D C -0.506 175.824 176.300 0.051 0.000 1.136 245 D CA 0.613 54.746 54.000 0.222 0.000 0.879 245 D CB 0.820 41.851 40.800 0.386 0.000 1.195 245 D HN 0.372 nan 8.370 nan 0.000 0.443 246 Q N 1.656 121.473 119.800 0.029 0.000 2.503 246 Q HA 0.147 4.487 4.340 0.000 0.000 0.227 246 Q C 1.128 176.972 176.000 -0.259 0.000 1.109 246 Q CA -0.445 55.322 55.803 -0.060 0.000 0.922 246 Q CB 1.190 29.936 28.738 0.013 0.000 1.249 246 Q HN 0.268 nan 8.270 nan 0.000 0.530 247 V N 2.122 121.780 119.914 -0.427 0.000 2.418 247 V HA -0.348 3.772 4.120 0.000 0.000 0.258 247 V C 1.935 177.783 176.094 -0.410 0.000 1.088 247 V CA 2.403 64.281 62.300 -0.703 0.000 1.091 247 V CB -0.639 30.987 31.823 -0.327 0.000 0.669 247 V HN 0.972 nan 8.190 nan 0.000 0.461 248 G N -1.361 107.338 108.800 -0.168 0.000 2.471 248 G HA2 -0.163 3.797 3.960 0.000 0.000 0.219 248 G HA3 -0.163 3.797 3.960 0.000 0.000 0.219 248 G C 1.296 176.235 174.900 0.066 0.000 1.125 248 G CA 0.473 45.553 45.100 -0.034 0.000 0.775 248 G HN 0.416 nan 8.290 nan 0.000 0.548 249 M N 0.079 119.745 119.600 0.110 0.000 2.595 249 M HA 0.268 4.748 4.480 0.000 0.000 0.248 249 M C 0.113 176.720 176.300 0.513 0.000 1.119 249 M CA -0.609 54.870 55.300 0.299 0.000 1.079 249 M CB -0.664 32.153 32.600 0.362 0.000 1.472 249 M HN 0.057 nan 8.290 nan 0.000 0.501 250 Y N 0.233 120.673 120.300 0.232 0.000 2.426 250 Y HA -0.012 4.538 4.550 0.000 0.000 0.344 250 Y C 0.351 176.399 175.900 0.247 0.000 1.256 250 Y CA -1.338 56.872 58.100 0.182 0.000 1.451 250 Y CB -0.373 38.197 38.460 0.184 0.000 1.342 250 Y HN 0.116 nan 8.280 nan 0.000 0.600 251 Y N 3.417 123.918 120.300 0.334 0.000 2.436 251 Y HA 0.157 4.707 4.550 0.000 0.000 0.336 251 Y C 0.100 176.206 175.900 0.343 0.000 1.049 251 Y CA -0.715 57.542 58.100 0.261 0.000 1.294 251 Y CB 0.371 38.901 38.460 0.117 0.000 1.179 251 Y HN 0.476 nan 8.280 nan 0.000 0.520 252 Q N 7.209 126.797 119.800 -0.354 0.000 2.349 252 Q HA 0.136 4.476 4.340 0.000 0.000 0.254 252 Q C -0.956 174.628 176.000 -0.693 0.000 0.980 252 Q CA -0.548 55.021 55.803 -0.390 0.000 0.924 252 Q CB 0.949 29.592 28.738 -0.158 0.000 1.209 252 Q HN 0.940 nan 8.270 nan 0.000 0.445 253 Q N 6.052 125.504 119.800 -0.580 0.000 2.313 253 Q HA 0.247 4.587 4.340 0.000 0.000 0.266 253 Q C -2.081 173.859 176.000 -0.101 0.000 0.989 253 Q CA -1.584 54.066 55.803 -0.255 0.000 0.890 253 Q CB 0.824 29.662 28.738 0.167 0.000 1.200 253 Q HN 0.378 nan 8.270 nan 0.000 0.396 254 P HA -0.032 nan 4.420 nan 0.000 0.265 254 P C 0.290 177.591 177.300 0.002 0.000 1.193 254 P CA 1.197 64.300 63.100 0.005 0.000 0.765 254 P CB 0.679 32.408 31.700 0.049 0.000 0.823 255 G N 1.317 110.105 108.800 -0.019 0.000 2.176 255 G HA2 -0.227 3.733 3.960 0.000 0.000 0.253 255 G HA3 -0.227 3.733 3.960 0.000 0.000 0.253 255 G C 0.094 174.968 174.900 -0.044 0.000 0.979 255 G CA 0.073 45.160 45.100 -0.022 0.000 0.641 255 G HN 0.628 nan 8.290 nan 0.000 0.530 256 Q N -0.481 119.276 119.800 -0.072 0.000 2.377 256 Q HA 0.722 5.062 4.340 0.000 0.000 0.271 256 Q C 0.013 175.916 176.000 -0.162 0.000 1.077 256 Q CA -0.682 55.049 55.803 -0.120 0.000 0.820 256 Q CB 1.621 30.271 28.738 -0.146 0.000 1.347 256 Q HN 0.383 nan 8.270 nan 0.000 0.444 257 Q N 1.051 120.748 119.800 -0.172 0.000 2.318 257 Q HA 0.415 4.755 4.340 0.000 0.000 0.222 257 Q C -0.956 174.890 176.000 -0.257 0.000 1.003 257 Q CA -0.228 55.474 55.803 -0.169 0.000 0.936 257 Q CB 0.604 29.263 28.738 -0.131 0.000 1.204 257 Q HN 0.707 nan 8.270 nan 0.000 0.524 258 L N 1.703 122.807 121.223 -0.198 0.000 2.483 258 L HA 0.246 4.586 4.340 0.000 0.000 0.276 258 L C 0.873 177.579 176.870 -0.273 0.000 1.213 258 L CA 0.629 55.349 54.840 -0.200 0.000 0.843 258 L CB 0.074 42.087 42.059 -0.077 0.000 1.107 258 L HN 0.989 nan 8.230 nan 0.000 0.487 259 A N 1.404 123.977 122.820 -0.413 0.000 3.201 259 A HA -0.190 4.130 4.320 0.000 0.000 0.260 259 A C 0.501 177.588 177.584 -0.827 0.000 1.222 259 A CA 1.298 53.056 52.037 -0.465 0.000 1.124 259 A CB -2.037 17.008 19.000 0.074 0.000 1.155 259 A HN 0.740 nan 8.150 nan 0.000 0.924 260 T N -0.125 113.755 114.554 -1.125 0.000 2.886 260 T HA 0.604 4.954 4.350 0.000 0.000 0.292 260 T C -1.185 173.044 174.700 -0.785 0.000 1.012 260 T CA -0.270 61.440 62.100 -0.650 0.000 0.982 260 T CB 0.873 69.549 68.868 -0.319 0.000 1.018 260 T HN 0.764 nan 8.240 nan 0.000 0.451 261 W N 3.844 125.079 121.300 -0.108 0.000 3.217 261 W HA 0.542 5.202 4.660 0.000 0.000 0.323 261 W C -1.558 174.960 176.519 -0.003 0.000 1.216 261 W CA -0.953 56.385 57.345 -0.011 0.000 1.194 261 W CB 1.726 31.148 29.460 -0.063 0.000 1.397 261 W HN 0.427 nan 8.180 nan 0.000 0.537 262 I N 1.929 122.684 120.570 0.308 0.000 2.390 262 I HA 0.167 4.337 4.170 0.000 0.000 0.283 262 I C 0.179 176.275 176.117 -0.035 0.000 1.016 262 I CA -0.725 60.633 61.300 0.097 0.000 1.151 262 I CB 1.236 39.253 38.000 0.028 0.000 1.293 262 I HN -0.034 nan 8.210 nan 0.000 0.458 263 V N 9.409 129.274 119.914 -0.081 0.000 2.458 263 V HA 0.098 4.218 4.120 0.000 0.000 0.287 263 V C -1.859 173.986 176.094 -0.415 0.000 1.009 263 V CA -1.061 61.047 62.300 -0.321 0.000 1.091 263 V CB -0.394 31.356 31.823 -0.121 0.000 0.960 263 V HN 0.548 nan 8.190 nan 0.000 0.476 264 P HA 0.154 nan 4.420 nan 0.000 0.271 264 P C -2.525 174.598 177.300 -0.295 0.000 1.238 264 P CA -0.939 61.923 63.100 -0.397 0.000 0.794 264 P CB -0.172 31.272 31.700 -0.427 0.000 0.959 265 P HA 0.077 nan 4.420 nan 0.000 0.269 265 P C 0.645 177.830 177.300 -0.193 0.000 1.215 265 P CA 0.859 63.855 63.100 -0.175 0.000 0.780 265 P CB 0.075 31.707 31.700 -0.112 0.000 0.898 266 G N 0.491 109.163 108.800 -0.214 0.000 2.258 266 G HA2 -0.262 3.698 3.960 0.000 0.000 0.274 266 G HA3 -0.262 3.698 3.960 0.000 0.000 0.274 266 G C -0.076 174.682 174.900 -0.237 0.000 1.021 266 G CA 0.139 45.111 45.100 -0.213 0.000 0.798 266 G HN 0.604 nan 8.290 nan 0.000 0.507 267 Q N -1.939 117.624 119.800 -0.396 0.000 2.528 267 Q HA 0.749 5.089 4.340 0.000 0.000 0.289 267 Q C -1.232 174.447 176.000 -0.535 0.000 1.091 267 Q CA -0.955 54.686 55.803 -0.269 0.000 0.797 267 Q CB 1.790 30.433 28.738 -0.159 0.000 1.466 267 Q HN 0.284 nan 8.270 nan 0.000 0.436 268 Y N -0.379 119.910 120.300 -0.019 0.000 2.553 268 Y HA 0.486 5.036 4.550 0.000 0.000 0.347 268 Y C -1.192 174.760 175.900 0.086 0.000 1.019 268 Y CA -0.910 57.196 58.100 0.009 0.000 1.032 268 Y CB 1.514 39.920 38.460 -0.089 0.000 1.284 268 Y HN 0.541 nan 8.280 nan 0.000 0.466 269 F N 4.398 124.403 119.950 0.091 0.000 2.385 269 F HA 0.572 5.099 4.527 0.000 0.000 0.360 269 F C -0.861 174.848 175.800 -0.151 0.000 1.122 269 F CA -0.863 57.092 58.000 -0.074 0.000 1.090 269 F CB 0.544 39.495 39.000 -0.081 0.000 1.150 269 F HN 0.277 nan 8.300 nan 0.000 0.472 270 M N 7.271 126.492 119.600 -0.632 0.000 2.363 270 M HA 0.502 4.982 4.480 0.000 0.000 0.343 270 M C -0.816 175.178 176.300 -0.510 0.000 1.165 270 M CA -0.304 54.743 55.300 -0.422 0.000 1.046 270 M CB 1.888 34.286 32.600 -0.335 0.000 1.648 270 M HN 0.625 nan 8.290 nan 0.000 0.452 271 M N 0.550 120.016 119.600 -0.224 0.000 2.421 271 M HA 0.527 5.007 4.480 0.000 0.000 0.287 271 M C -0.160 176.104 176.300 -0.059 0.000 1.183 271 M CA -0.603 54.585 55.300 -0.187 0.000 0.916 271 M CB 2.947 35.457 32.600 -0.151 0.000 1.701 271 M HN 0.833 nan 8.290 nan 0.000 0.470 272 G N 0.448 109.228 108.800 -0.033 0.000 2.400 272 G HA2 0.307 4.267 3.960 0.000 0.000 0.301 272 G HA3 0.307 4.267 3.960 0.000 0.000 0.301 272 G C -0.015 174.896 174.900 0.020 0.000 1.154 272 G CA -0.426 44.674 45.100 0.000 0.000 0.852 272 G HN 0.782 nan 8.290 nan 0.000 0.511 273 D N 0.278 120.691 120.400 0.022 0.000 2.218 273 D HA -0.121 4.519 4.640 0.000 0.000 0.204 273 D C 1.108 177.436 176.300 0.046 0.000 0.976 273 D CA 0.879 54.929 54.000 0.083 0.000 0.853 273 D CB 0.226 41.073 40.800 0.080 0.000 0.939 273 D HN 0.360 nan 8.370 nan 0.000 0.481 274 N N 1.357 120.044 118.700 -0.023 0.000 3.298 274 N HA -0.004 4.736 4.740 0.000 0.000 0.292 274 N C 0.868 176.399 175.510 0.034 0.000 1.271 274 N CA -0.163 52.859 53.050 -0.047 0.000 1.184 274 N CB -0.016 38.366 38.487 -0.174 0.000 1.452 274 N HN -0.124 nan 8.380 nan 0.000 0.534 275 R N 0.333 120.882 120.500 0.080 0.000 2.198 275 R HA -0.160 4.180 4.340 0.000 0.000 0.258 275 R C 0.242 176.631 176.300 0.148 0.000 1.173 275 R CA 1.316 57.484 56.100 0.113 0.000 0.991 275 R CB -0.120 30.283 30.300 0.172 0.000 0.879 275 R HN 0.541 nan 8.270 nan 0.000 0.460 276 D N -0.313 120.185 120.400 0.163 0.000 2.360 276 D HA 0.026 4.666 4.640 0.000 0.000 0.210 276 D C 0.119 176.529 176.300 0.182 0.000 1.047 276 D CA 0.216 54.333 54.000 0.194 0.000 0.854 276 D CB 0.166 41.083 40.800 0.195 0.000 0.936 276 D HN 0.158 nan 8.370 nan 0.000 0.514 277 N N 0.588 119.383 118.700 0.159 0.000 2.598 277 N HA 0.045 4.785 4.740 0.000 0.000 0.309 277 N C -0.959 174.616 175.510 0.107 0.000 1.645 277 N CA 0.069 53.217 53.050 0.163 0.000 0.936 277 N CB 1.336 39.985 38.487 0.270 0.000 1.323 277 N HN -0.160 nan 8.380 nan 0.000 0.497 278 S N 0.167 115.935 115.700 0.113 0.000 2.720 278 S HA 0.541 5.011 4.470 0.000 0.000 0.278 278 S C -1.008 173.692 174.600 0.166 0.000 1.172 278 S CA -0.497 57.763 58.200 0.100 0.000 1.019 278 S CB 0.857 64.093 63.200 0.061 0.000 1.049 278 S HN 0.265 nan 8.310 nan 0.000 0.483 279 A N 4.607 127.539 122.820 0.185 0.000 2.527 279 A HA 0.581 4.901 4.320 0.000 0.000 0.313 279 A C 0.063 177.899 177.584 0.420 0.000 1.410 279 A CA -0.241 51.980 52.037 0.307 0.000 1.060 279 A CB -0.535 18.647 19.000 0.303 0.000 1.137 279 A HN 0.896 nan 8.150 nan 0.000 0.542 280 D N 0.528 120.944 120.400 0.028 0.000 2.808 280 D HA 0.355 4.995 4.640 0.000 0.000 0.249 280 D C 1.096 176.373 176.300 -1.704 0.000 1.151 280 D CA 0.072 53.746 54.000 -0.543 0.000 1.089 280 D CB -0.272 40.305 40.800 -0.371 0.000 1.295 280 D HN 0.073 nan 8.370 nan 0.000 0.631 281 S N -1.008 113.537 115.700 -1.926 0.000 2.407 281 S HA -0.222 4.248 4.470 0.000 0.000 0.235 281 S C 1.748 175.359 174.600 -1.649 0.000 1.036 281 S CA 1.391 58.294 58.200 -2.162 0.000 1.013 281 S CB -0.474 61.056 63.200 -2.783 0.000 0.820 281 S HN 0.330 nan 8.310 nan 0.000 0.476 282 R N -0.600 119.054 120.500 -1.410 0.000 2.117 282 R HA -0.145 4.195 4.340 0.000 0.000 0.243 282 R C 1.742 177.534 176.300 -0.847 0.000 1.143 282 R CA 1.782 57.142 56.100 -1.233 0.000 0.968 282 R CB -0.287 29.184 30.300 -1.382 0.000 0.863 282 R HN 0.512 nan 8.270 nan 0.000 0.444 283 Y N -1.628 118.434 120.300 -0.397 0.000 2.441 283 Y HA -0.002 4.548 4.550 0.000 0.000 0.288 283 Y C 1.705 177.632 175.900 0.046 0.000 1.118 283 Y CA 0.189 58.265 58.100 -0.040 0.000 1.215 283 Y CB 0.062 38.553 38.460 0.053 0.000 1.118 283 Y HN 0.227 nan 8.280 nan 0.000 0.547 284 W N -0.167 121.157 121.300 0.041 0.000 2.818 284 W HA 0.660 5.320 4.660 0.000 0.000 0.403 284 W C 0.328 176.572 176.519 -0.459 0.000 0.991 284 W CA -0.007 57.272 57.345 -0.110 0.000 1.925 284 W CB -0.270 29.182 29.460 -0.014 0.000 1.166 284 W HN 0.210 nan 8.180 nan 0.000 0.605 285 G N 2.262 110.708 108.800 -0.591 0.000 2.615 285 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 285 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 285 G C -0.795 173.641 174.900 -0.774 0.000 1.339 285 G CA -0.418 44.070 45.100 -1.019 0.000 0.884 285 G HN 0.126 nan 8.290 nan 0.000 0.559 286 F N -0.674 119.168 119.950 -0.180 0.000 2.375 286 F HA 0.612 5.139 4.527 0.000 0.000 0.313 286 F C 1.031 176.831 175.800 0.000 0.000 1.176 286 F CA -0.671 57.281 58.000 -0.080 0.000 1.142 286 F CB 1.228 40.219 39.000 -0.015 0.000 1.275 286 F HN 0.293 nan 8.300 nan 0.000 0.544 287 V N 2.077 122.103 119.914 0.185 0.000 2.407 287 V HA 0.336 4.456 4.120 0.000 0.000 0.291 287 V C -2.377 173.774 176.094 0.095 0.000 1.018 287 V CA -2.101 60.233 62.300 0.058 0.000 0.842 287 V CB 1.431 33.144 31.823 -0.182 0.000 0.996 287 V HN 0.471 nan 8.190 nan 0.000 0.426 288 P HA 0.091 nan 4.420 nan 0.000 0.269 288 P C 0.848 178.182 177.300 0.056 0.000 1.209 288 P CA 0.001 63.127 63.100 0.043 0.000 0.776 288 P CB 0.893 32.601 31.700 0.012 0.000 0.876 289 E N 3.366 123.595 120.200 0.048 0.000 2.171 289 E HA -0.261 4.089 4.350 0.000 0.000 0.197 289 E C 1.656 178.247 176.600 -0.016 0.000 0.997 289 E CA 2.041 58.447 56.400 0.010 0.000 0.810 289 E CB -0.665 28.993 29.700 -0.070 0.000 0.738 289 E HN 0.456 nan 8.360 nan 0.000 0.467 290 A N 0.212 123.035 122.820 0.006 0.000 2.119 290 A HA -0.083 4.237 4.320 0.000 0.000 0.217 290 A C 1.684 179.294 177.584 0.044 0.000 1.153 290 A CA 1.198 53.248 52.037 0.021 0.000 0.692 290 A CB -0.414 18.594 19.000 0.013 0.000 0.799 290 A HN 0.378 nan 8.150 nan 0.000 0.458 291 N N -0.233 118.499 118.700 0.054 0.000 2.422 291 N HA 0.123 4.863 4.740 0.000 0.000 0.181 291 N C -0.311 175.295 175.510 0.159 0.000 1.080 291 N CA -0.139 52.967 53.050 0.092 0.000 0.893 291 N CB 0.071 38.615 38.487 0.096 0.000 0.973 291 N HN 0.401 nan 8.380 nan 0.000 0.456 292 L N 1.638 122.944 121.223 0.138 0.000 2.462 292 L HA 0.025 4.365 4.340 0.000 0.000 0.272 292 L C 1.349 178.396 176.870 0.295 0.000 1.166 292 L CA -0.306 54.675 54.840 0.236 0.000 0.880 292 L CB 1.031 43.147 42.059 0.096 0.000 1.142 292 L HN -0.097 nan 8.230 nan 0.000 0.473 293 V N 2.450 122.501 119.914 0.228 0.000 2.490 293 V HA 0.371 4.491 4.120 0.000 0.000 0.238 293 V C 0.966 176.975 176.094 -0.141 0.000 1.056 293 V CA 1.178 63.517 62.300 0.065 0.000 1.075 293 V CB 0.402 32.208 31.823 -0.029 0.000 0.746 293 V HN 0.997 nan 8.190 nan 0.000 0.479 294 G N 0.083 108.640 108.800 -0.406 0.000 2.489 294 G HA2 0.525 4.485 3.960 0.000 0.000 0.305 294 G HA3 0.525 4.485 3.960 0.000 0.000 0.305 294 G C -1.437 172.963 174.900 -0.833 0.000 1.311 294 G CA -0.660 43.806 45.100 -1.056 0.000 0.813 294 G HN 0.426 nan 8.290 nan 0.000 0.480 295 R N -0.948 119.118 120.500 -0.723 0.000 2.740 295 R HA 0.823 5.163 4.340 0.000 0.000 0.282 295 R C -0.205 175.959 176.300 -0.227 0.000 0.969 295 R CA -0.330 55.572 56.100 -0.331 0.000 0.918 295 R CB 2.026 32.210 30.300 -0.193 0.000 1.175 295 R HN 1.024 nan 8.270 nan 0.000 0.464 296 A N 1.247 123.988 122.820 -0.133 0.000 2.409 296 A HA 0.280 4.600 4.320 0.000 0.000 0.262 296 A C 0.849 178.412 177.584 -0.035 0.000 1.113 296 A CA -0.049 51.946 52.037 -0.071 0.000 0.790 296 A CB 0.564 19.537 19.000 -0.045 0.000 1.046 296 A HN 0.960 nan 8.150 nan 0.000 0.496 297 T N -1.137 113.420 114.554 0.006 0.000 2.955 297 T HA 0.600 4.950 4.350 0.000 0.000 0.251 297 T C 0.458 175.181 174.700 0.039 0.000 1.002 297 T CA 0.801 62.911 62.100 0.016 0.000 0.970 297 T CB 0.005 68.896 68.868 0.038 0.000 1.091 297 T HN 1.976 nan 8.240 nan 0.000 0.495 298 A N 0.263 123.128 122.820 0.074 0.000 2.540 298 A HA 0.700 5.020 4.320 0.000 0.000 0.291 298 A C -2.064 175.593 177.584 0.122 0.000 1.083 298 A CA -0.971 51.116 52.037 0.083 0.000 0.650 298 A CB 0.456 19.507 19.000 0.085 0.000 1.292 298 A HN 0.318 nan 8.150 nan 0.000 0.435 299 I N 2.030 122.655 120.570 0.093 0.000 2.382 299 I HA 0.246 4.416 4.170 0.000 0.000 0.285 299 I C 0.644 176.806 176.117 0.074 0.000 1.007 299 I CA -0.342 60.984 61.300 0.043 0.000 1.142 299 I CB 1.164 39.170 38.000 0.011 0.000 1.289 299 I HN 0.907 nan 8.210 nan 0.000 0.453 300 W N 6.077 127.394 121.300 0.027 0.000 3.211 300 W HA 0.397 5.057 4.660 0.000 0.000 0.292 300 W C -0.382 176.115 176.519 -0.037 0.000 1.268 300 W CA -0.190 57.150 57.345 -0.009 0.000 1.702 300 W CB 0.128 29.575 29.460 -0.021 0.000 1.092 300 W HN 0.477 nan 8.180 nan 0.000 0.643 301 M N 1.317 120.591 119.600 -0.542 0.000 2.694 301 M HA 0.469 4.949 4.480 0.000 0.000 0.276 301 M C -1.887 174.150 176.300 -0.438 0.000 1.167 301 M CA -0.672 54.274 55.300 -0.591 0.000 0.849 301 M CB 1.956 33.855 32.600 -1.169 0.000 1.705 301 M HN -0.169 nan 8.290 nan 0.000 0.504 302 S N 2.156 117.642 115.700 -0.357 0.000 2.562 302 S HA 0.822 5.292 4.470 0.000 0.000 0.274 302 S C -2.128 172.478 174.600 0.010 0.000 1.160 302 S CA -0.526 57.569 58.200 -0.176 0.000 0.933 302 S CB 0.645 63.808 63.200 -0.062 0.000 1.100 302 S HN 0.571 nan 8.310 nan 0.000 0.468 303 F N 2.567 122.563 119.950 0.077 0.000 2.507 303 F HA 0.422 4.949 4.527 0.000 0.000 0.325 303 F C 0.356 176.167 175.800 0.018 0.000 1.116 303 F CA -1.037 56.997 58.000 0.057 0.000 0.930 303 F CB 1.781 40.847 39.000 0.111 0.000 1.146 303 F HN 0.516 nan 8.300 nan 0.000 0.447 315 R N 3.228 123.821 120.500 0.155 0.000 2.870 315 R HA 0.378 4.718 4.340 0.000 0.000 0.254 315 R C 1.046 177.387 176.300 0.068 0.000 1.392 315 R CA -0.343 55.813 56.100 0.094 0.000 1.322 315 R CB 0.330 30.680 30.300 0.083 0.000 1.205 315 R HN 0.574 nan 8.270 nan 0.000 0.597 316 L N 0.549 121.811 121.223 0.065 0.000 2.265 316 L HA -0.204 4.136 4.340 0.000 0.000 0.215 316 L C 2.272 179.165 176.870 0.037 0.000 1.117 316 L CA 1.402 56.270 54.840 0.046 0.000 0.782 316 L CB -0.352 41.736 42.059 0.048 0.000 0.914 316 L HN 0.548 nan 8.230 nan 0.000 0.441 317 S N -0.291 115.435 115.700 0.043 0.000 2.507 317 S HA -0.138 4.332 4.470 0.000 0.000 0.235 317 S C 1.872 176.501 174.600 0.047 0.000 0.988 317 S CA 0.582 58.806 58.200 0.041 0.000 0.944 317 S CB -0.262 62.965 63.200 0.045 0.000 0.762 317 S HN 0.461 nan 8.310 nan 0.000 0.526 318 R N 0.112 120.644 120.500 0.054 0.000 2.317 318 R HA 0.402 4.742 4.340 0.000 0.000 0.208 318 R C -0.026 176.294 176.300 0.033 0.000 0.914 318 R CA -0.081 56.063 56.100 0.073 0.000 1.060 318 R CB -0.030 30.324 30.300 0.089 0.000 1.015 318 R HN 0.446 nan 8.270 nan 0.000 0.498 319 I N 1.090 121.670 120.570 0.016 0.000 2.556 319 I HA 0.091 4.261 4.170 0.000 0.000 0.284 319 I C 1.066 177.187 176.117 0.006 0.000 1.114 319 I CA 0.606 61.913 61.300 0.012 0.000 1.418 319 I CB 0.914 38.928 38.000 0.022 0.000 1.394 319 I HN 0.326 nan 8.210 nan 0.000 0.552 320 G N 4.286 113.092 108.800 0.010 0.000 2.233 320 G HA2 0.059 4.019 3.960 0.000 0.000 0.162 320 G HA3 0.059 4.019 3.960 0.000 0.000 0.162 320 G C -0.230 174.655 174.900 -0.025 0.000 1.327 320 G CA -0.377 44.718 45.100 -0.008 0.000 1.187 320 G HN 0.865 nan 8.290 nan 0.000 0.479 321 G N -0.453 108.308 108.800 -0.064 0.000 2.539 321 G HA2 0.548 4.508 3.960 0.000 0.000 0.258 321 G HA3 0.548 4.508 3.960 0.000 0.000 0.258 321 G C 0.046 174.867 174.900 -0.132 0.000 1.202 321 G CA -0.436 44.620 45.100 -0.073 0.000 0.851 321 G HN 0.733 nan 8.290 nan 0.000 0.556 322 I N 1.509 122.044 120.570 -0.058 0.000 2.342 322 I HA 0.171 4.341 4.170 0.000 0.000 0.291 322 I C 0.424 176.550 176.117 0.014 0.000 1.010 322 I CA -0.864 60.445 61.300 0.014 0.000 1.308 322 I CB 0.897 38.944 38.000 0.078 0.000 1.400 322 I HN 0.521 nan 8.210 nan 0.000 0.488 323 H N 0.000 119.084 119.070 0.024 0.000 2.539 323 H HA 0.000 4.556 4.556 0.000 0.000 0.296 323 H CA 0.000 56.071 56.048 0.038 0.000 1.023 323 H CB 0.000 29.787 29.762 0.042 0.000 1.292 323 H HN 0.000 nan 8.280 nan 0.000 0.496