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 2j3u_1_E DATA FIRST_RESID 71 DATA SEQUENCE NPcLTGPRTc KDLLDRGHFL SGWHTIYLPD cRPLTVLcDM DTDGGGWTVF DATA SEQUENCE QRRVDGSVDF YRDWATYKQG FGSRLGEFWL GNDNIHALTA QGTSELRTDL DATA SEQUENCE VDFEDNYQFA KYRSFKVADE AEKYNLVLGA FVEGSAGDSL TFHNNQSFST DATA SEQUENCE KDQDNDLNTG NcAVMFQGAW WYKNcHTSNL NGRYLRGTHG SFANGINWKS DATA SEQUENCE GKGYNYSYKV SEMKVRPA 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 71 N HA 0.000 nan 4.740 nan 0.000 0.220 71 N C 0.000 175.424 175.510 -0.143 0.000 1.280 71 N CA 0.000 52.998 53.050 -0.086 0.000 0.885 71 N CB 0.000 38.450 38.487 -0.062 0.000 1.341 72 P HA -0.023 nan 4.420 nan 0.000 0.219 72 P C 1.809 178.752 177.300 -0.596 0.000 1.146 72 P CA 0.839 63.780 63.100 -0.265 0.000 0.808 72 P CB 0.033 31.635 31.700 -0.163 0.000 0.779 73 c N -0.077 118.154 118.600 -0.616 0.000 2.413 73 c HA -0.119 4.454 4.570 0.005 0.000 0.277 73 c C 2.784 176.628 174.090 -0.411 0.000 1.228 73 c CA 0.719 56.611 56.329 -0.728 0.000 1.731 73 c CB -1.720 40.609 42.510 -0.301 0.000 2.042 73 c HN 0.104 nan 8.230 nan 0.000 0.468 74 L N 0.888 121.969 121.223 -0.236 0.000 2.291 74 L HA -0.018 4.325 4.340 0.005 0.000 0.214 74 L C 2.656 179.451 176.870 -0.125 0.000 1.120 74 L CA 1.838 56.594 54.840 -0.140 0.000 0.799 74 L CB -0.709 41.294 42.059 -0.094 0.000 0.925 74 L HN 0.636 nan 8.230 nan 0.000 0.446 75 T N -3.598 110.864 114.554 -0.154 0.000 3.051 75 T HA 0.144 4.497 4.350 0.005 0.000 0.255 75 T C 1.110 175.754 174.700 -0.095 0.000 1.085 75 T CA 0.299 62.336 62.100 -0.104 0.000 1.109 75 T CB -0.161 68.655 68.868 -0.086 0.000 0.921 75 T HN 0.211 nan 8.240 nan 0.000 0.488 76 G N 2.861 111.564 108.800 -0.161 0.000 2.580 76 G HA2 0.556 4.519 3.960 0.005 0.000 0.278 76 G HA3 0.556 4.519 3.960 0.005 0.000 0.278 76 G C -2.657 172.269 174.900 0.044 0.000 1.212 76 G CA -1.506 43.569 45.100 -0.042 0.000 0.939 76 G HN 0.226 nan 8.290 nan 0.000 0.513 77 P HA 0.289 nan 4.420 nan 0.000 0.278 77 P C -0.177 177.181 177.300 0.097 0.000 1.238 77 P CA -0.477 62.651 63.100 0.047 0.000 0.794 77 P CB 1.676 33.358 31.700 -0.030 0.000 0.955 78 R N 0.218 120.739 120.500 0.035 0.000 2.307 78 R HA 0.203 4.546 4.340 0.005 0.000 0.200 78 R C 0.933 177.231 176.300 -0.002 0.000 0.893 78 R CA 0.567 56.690 56.100 0.039 0.000 1.042 78 R CB -0.556 29.756 30.300 0.021 0.000 1.059 78 R HN 0.654 nan 8.270 nan 0.000 0.530 79 T N -4.683 109.852 114.554 -0.032 0.000 2.816 79 T HA 0.202 4.555 4.350 0.005 0.000 0.299 79 T C 0.961 175.607 174.700 -0.089 0.000 1.230 79 T CA -0.732 61.337 62.100 -0.052 0.000 1.007 79 T CB 1.442 70.276 68.868 -0.057 0.000 1.289 79 T HN -0.031 nan 8.240 nan 0.000 0.508 80 c N 0.404 118.948 118.600 -0.093 0.000 2.432 80 c HA 0.076 4.649 4.570 0.005 0.000 0.280 80 c C 2.629 176.627 174.090 -0.153 0.000 1.353 80 c CA 0.801 57.051 56.329 -0.132 0.000 1.766 80 c CB -1.275 41.185 42.510 -0.082 0.000 1.924 80 c HN 1.023 nan 8.230 nan 0.000 0.509 81 K N 1.496 121.811 120.400 -0.141 0.000 2.148 81 K HA -0.092 4.231 4.320 0.005 0.000 0.204 81 K C 1.416 177.938 176.600 -0.130 0.000 1.050 81 K CA 1.530 57.726 56.287 -0.152 0.000 0.942 81 K CB -0.378 32.025 32.500 -0.162 0.000 0.724 81 K HN 0.378 nan 8.250 nan 0.000 0.446 82 D N 0.149 120.480 120.400 -0.116 0.000 2.117 82 D HA -0.132 4.511 4.640 0.005 0.000 0.197 82 D C 1.825 178.048 176.300 -0.128 0.000 0.987 82 D CA 1.005 54.944 54.000 -0.102 0.000 0.829 82 D CB -0.098 40.656 40.800 -0.077 0.000 0.961 82 D HN 0.178 nan 8.370 nan 0.000 0.460 83 L N 0.113 121.221 121.223 -0.193 0.000 2.046 83 L HA -0.144 4.199 4.340 0.005 0.000 0.208 83 L C 2.373 179.129 176.870 -0.189 0.000 1.077 83 L CA 0.466 55.134 54.840 -0.287 0.000 0.747 83 L CB -0.323 41.396 42.059 -0.567 0.000 0.896 83 L HN 0.064 nan 8.230 nan 0.000 0.432 84 L N -0.082 121.021 121.223 -0.200 0.000 2.042 84 L HA -0.241 4.102 4.340 0.005 0.000 0.210 84 L C 1.934 178.665 176.870 -0.231 0.000 1.076 84 L CA 1.921 56.632 54.840 -0.215 0.000 0.749 84 L CB -0.622 41.360 42.059 -0.128 0.000 0.893 84 L HN 0.211 nan 8.230 nan 0.000 0.432 85 D N -0.351 119.964 120.400 -0.143 0.000 2.218 85 D HA -0.144 4.499 4.640 0.005 0.000 0.204 85 D C 2.040 178.276 176.300 -0.107 0.000 0.976 85 D CA 1.067 55.005 54.000 -0.103 0.000 0.853 85 D CB -0.129 40.627 40.800 -0.073 0.000 0.939 85 D HN 0.386 nan 8.370 nan 0.000 0.481 86 R N -0.527 119.916 120.500 -0.095 0.000 2.320 86 R HA 0.270 4.613 4.340 0.005 0.000 0.211 86 R C 1.036 177.242 176.300 -0.157 0.000 0.931 86 R CA 0.505 56.572 56.100 -0.056 0.000 1.071 86 R CB 0.385 30.712 30.300 0.046 0.000 1.025 86 R HN 0.121 nan 8.270 nan 0.000 0.495 87 G N 0.802 109.385 108.800 -0.361 0.000 2.140 87 G HA2 -0.247 3.716 3.960 0.005 0.000 0.211 87 G HA3 -0.247 3.716 3.960 0.005 0.000 0.211 87 G C -0.806 173.598 174.900 -0.827 0.000 1.013 87 G CA -0.491 44.186 45.100 -0.705 0.000 0.705 87 G HN 0.438 nan 8.290 nan 0.000 0.508 88 H N -0.488 118.217 119.070 -0.609 0.000 2.820 88 H HA 0.537 5.096 4.556 0.005 0.000 0.278 88 H C 0.511 175.622 175.328 -0.362 0.000 1.142 88 H CA -0.561 55.268 56.048 -0.364 0.000 1.346 88 H CB 0.267 29.849 29.762 -0.300 0.000 1.438 88 H HN 0.161 nan 8.280 nan 0.000 0.473 89 F N 1.530 121.516 119.950 0.059 0.000 2.695 89 F HA 0.164 4.694 4.527 0.005 0.000 0.303 89 F C -0.150 175.681 175.800 0.052 0.000 1.091 89 F CA -0.164 57.858 58.000 0.036 0.000 1.300 89 F CB 0.389 39.392 39.000 0.006 0.000 1.071 89 F HN 0.325 nan 8.300 nan 0.000 0.578 90 L N -0.157 121.202 121.223 0.228 0.000 2.307 90 L HA 0.386 4.729 4.340 0.005 0.000 0.284 90 L C 0.499 177.471 176.870 0.170 0.000 1.023 90 L CA -0.752 54.192 54.840 0.173 0.000 0.810 90 L CB 1.347 43.495 42.059 0.148 0.000 1.231 90 L HN -0.181 nan 8.230 nan 0.000 0.423 91 S N 1.526 117.296 115.700 0.117 0.000 2.568 91 S HA 0.708 5.182 4.470 0.005 0.000 0.282 91 S C 0.388 175.024 174.600 0.060 0.000 1.338 91 S CA 0.168 58.416 58.200 0.080 0.000 1.045 91 S CB 0.798 64.017 63.200 0.031 0.000 0.873 91 S HN 1.003 nan 8.310 nan 0.000 0.516 92 G N 0.476 109.271 108.800 -0.009 0.000 2.320 92 G HA2 0.320 4.283 3.960 0.005 0.000 0.297 92 G HA3 0.320 4.283 3.960 0.005 0.000 0.297 92 G C -2.223 172.520 174.900 -0.263 0.000 1.344 92 G CA -1.181 43.854 45.100 -0.109 0.000 0.851 92 G HN 0.571 nan 8.290 nan 0.000 0.567 93 W N 0.793 121.954 121.300 -0.231 0.000 2.335 93 W HA 0.672 5.334 4.660 0.003 0.000 0.306 93 W C 0.283 176.556 176.519 -0.409 0.000 1.216 93 W CA 0.174 57.383 57.345 -0.227 0.000 1.237 93 W CB 0.876 30.220 29.460 -0.193 0.000 1.243 93 W HN 0.548 nan 8.180 nan 0.000 0.493 94 H N 0.183 119.295 119.070 0.070 0.000 2.821 94 H HA 0.432 4.991 4.556 0.005 0.000 0.373 94 H C -0.199 175.107 175.328 -0.037 0.000 1.165 94 H CA -1.001 55.038 56.048 -0.015 0.000 1.154 94 H CB 1.396 31.086 29.762 -0.120 0.000 1.765 94 H HN 0.069 nan 8.280 nan 0.000 0.549 95 T N 3.315 117.897 114.554 0.046 0.000 2.832 95 T HA 0.401 4.754 4.350 0.005 0.000 0.296 95 T C 0.415 175.026 174.700 -0.148 0.000 0.968 95 T CA -0.390 61.652 62.100 -0.097 0.000 1.107 95 T CB -0.232 68.537 68.868 -0.165 0.000 0.916 95 T HN 0.453 nan 8.240 nan 0.000 0.517 96 I N -0.433 120.006 120.570 -0.219 0.000 3.067 96 I HA 0.684 4.857 4.170 0.005 0.000 0.312 96 I C -1.464 174.433 176.117 -0.368 0.000 1.073 96 I CA -1.612 59.584 61.300 -0.174 0.000 1.016 96 I CB 1.793 39.751 38.000 -0.070 0.000 1.227 96 I HN 0.413 nan 8.210 nan 0.000 0.456 97 Y N 3.052 123.339 120.300 -0.021 0.000 2.334 97 Y HA 0.556 5.110 4.550 0.006 0.000 0.336 97 Y C 0.073 175.961 175.900 -0.019 0.000 0.960 97 Y CA -0.639 57.452 58.100 -0.016 0.000 1.164 97 Y CB 1.417 39.866 38.460 -0.017 0.000 1.155 97 Y HN 0.366 nan 8.280 nan 0.000 0.478 98 L N 5.367 126.630 121.223 0.067 0.000 2.479 98 L HA 0.049 4.392 4.340 0.005 0.000 0.270 98 L C -1.221 175.680 176.870 0.052 0.000 1.236 98 L CA -1.378 53.484 54.840 0.037 0.000 0.823 98 L CB 0.296 42.362 42.059 0.012 0.000 1.098 98 L HN 0.432 nan 8.230 nan 0.000 0.500 99 P HA -0.178 nan 4.420 nan 0.000 0.218 99 P C 0.392 177.706 177.300 0.024 0.000 1.146 99 P CA 1.199 64.308 63.100 0.015 0.000 0.813 99 P CB -0.058 31.637 31.700 -0.009 0.000 0.778 100 D N -2.774 117.646 120.400 0.033 0.000 2.336 100 D HA 0.018 4.661 4.640 0.005 0.000 0.228 100 D C 0.339 176.672 176.300 0.056 0.000 1.120 100 D CA -0.660 53.363 54.000 0.038 0.000 0.839 100 D CB -1.262 39.561 40.800 0.037 0.000 0.932 100 D HN 0.065 nan 8.370 nan 0.000 0.509 101 c N -0.318 118.331 118.600 0.082 0.000 4.784 101 c HA -0.213 4.360 4.570 0.005 0.000 0.261 101 c C 0.865 175.072 174.090 0.195 0.000 1.492 101 c CA 0.172 56.584 56.329 0.139 0.000 1.622 101 c CB -2.606 39.947 42.510 0.071 0.000 1.855 101 c HN 0.654 nan 8.230 nan 0.000 0.662 102 R N 2.310 122.876 120.500 0.109 0.000 2.421 102 R HA 0.257 4.600 4.340 0.005 0.000 0.305 102 R C -2.088 174.217 176.300 0.009 0.000 1.039 102 R CA -0.425 55.714 56.100 0.066 0.000 1.003 102 R CB 0.608 30.927 30.300 0.032 0.000 0.959 102 R HN 0.333 nan 8.270 nan 0.000 0.427 103 P HA 0.053 nan 4.420 nan 0.000 0.276 103 P C -1.313 175.865 177.300 -0.204 0.000 1.230 103 P CA -0.267 62.634 63.100 -0.330 0.000 0.776 103 P CB 1.022 32.534 31.700 -0.314 0.000 0.888 104 L N 2.973 124.061 121.223 -0.226 0.000 2.476 104 L HA 0.392 4.735 4.340 0.005 0.000 0.269 104 L C -0.574 176.235 176.870 -0.101 0.000 0.965 104 L CA -0.105 54.661 54.840 -0.123 0.000 0.845 104 L CB 1.871 43.884 42.059 -0.077 0.000 1.259 104 L HN 0.189 nan 8.230 nan 0.000 0.403 105 T N 4.867 119.387 114.554 -0.057 0.000 2.737 105 T HA 0.569 4.922 4.350 0.005 0.000 0.296 105 T C -0.150 174.660 174.700 0.184 0.000 0.922 105 T CA -0.021 62.098 62.100 0.031 0.000 1.079 105 T CB 0.417 69.279 68.868 -0.010 0.000 0.892 105 T HN 0.578 nan 8.240 nan 0.000 0.514 106 V N 2.359 122.392 119.914 0.198 0.000 3.001 106 V HA 0.771 4.894 4.120 0.005 0.000 0.314 106 V C -0.693 175.256 176.094 -0.242 0.000 1.099 106 V CA -1.485 60.865 62.300 0.084 0.000 0.989 106 V CB 1.851 33.665 31.823 -0.015 0.000 1.040 106 V HN 0.585 nan 8.190 nan 0.000 0.434 107 L N 3.195 123.893 121.223 -0.876 0.000 2.278 107 L HA 0.599 4.943 4.340 0.005 0.000 0.287 107 L C -0.117 176.507 176.870 -0.410 0.000 1.072 107 L CA 0.209 54.360 54.840 -1.148 0.000 0.819 107 L CB -0.094 41.106 42.059 -1.430 0.000 1.176 107 L HN 0.941 nan 8.230 nan 0.000 0.435 108 c N 3.867 122.331 118.600 -0.227 0.000 2.369 108 c HA 0.369 4.942 4.570 0.005 0.000 0.358 108 c C 0.145 174.215 174.090 -0.033 0.000 1.274 108 c CA -0.723 55.568 56.329 -0.063 0.000 1.935 108 c CB 0.545 43.050 42.510 -0.010 0.000 2.431 108 c HN 0.738 nan 8.230 nan 0.000 0.545 109 D N 3.552 123.978 120.400 0.042 0.000 2.443 109 D HA 0.271 4.914 4.640 0.005 0.000 0.221 109 D C 0.519 176.911 176.300 0.154 0.000 1.097 109 D CA -0.334 53.713 54.000 0.079 0.000 0.865 109 D CB 0.672 41.508 40.800 0.060 0.000 1.034 109 D HN 0.342 nan 8.370 nan 0.000 0.511 110 M N 2.150 121.815 119.600 0.109 0.000 2.428 110 M HA 0.076 4.559 4.480 0.005 0.000 0.239 110 M C 0.874 177.253 176.300 0.132 0.000 1.121 110 M CA 0.202 55.574 55.300 0.120 0.000 1.019 110 M CB -0.111 32.562 32.600 0.121 0.000 1.485 110 M HN 0.299 nan 8.290 nan 0.000 0.484 111 D N 0.434 120.898 120.400 0.106 0.000 2.323 111 D HA 0.021 4.664 4.640 0.005 0.000 0.218 111 D C -0.091 176.237 176.300 0.046 0.000 0.973 111 D CA 0.830 54.868 54.000 0.063 0.000 0.890 111 D CB 0.669 41.489 40.800 0.033 0.000 1.011 111 D HN 0.063 nan 8.370 nan 0.000 0.499 112 T N 0.956 115.550 114.554 0.066 0.000 2.806 112 T HA 0.174 4.527 4.350 0.005 0.000 0.290 112 T C -0.457 174.330 174.700 0.145 0.000 0.966 112 T CA -0.305 61.802 62.100 0.010 0.000 1.060 112 T CB 1.191 69.985 68.868 -0.124 0.000 0.927 112 T HN 0.064 nan 8.240 nan 0.000 0.485 113 D N 2.081 122.512 120.400 0.050 0.000 2.697 113 D HA -0.196 4.447 4.640 0.005 0.000 0.235 113 D C 1.266 177.691 176.300 0.207 0.000 1.167 113 D CA 1.896 55.961 54.000 0.109 0.000 0.656 113 D CB -1.309 39.568 40.800 0.129 0.000 1.025 113 D HN 1.145 nan 8.370 nan 0.000 0.419 114 G N -1.183 107.677 108.800 0.100 0.000 2.234 114 G HA2 0.034 3.997 3.960 0.005 0.000 0.260 114 G HA3 0.034 3.997 3.960 0.005 0.000 0.260 114 G C 1.452 176.377 174.900 0.040 0.000 0.987 114 G CA 0.766 45.895 45.100 0.048 0.000 0.625 114 G HN 1.893 nan 8.290 nan 0.000 0.532 115 G N -1.132 107.745 108.800 0.128 0.000 2.782 115 G HA2 0.449 4.412 3.960 0.005 0.000 0.228 115 G HA3 0.449 4.412 3.960 0.005 0.000 0.228 115 G C 1.492 176.297 174.900 -0.158 0.000 1.372 115 G CA 1.291 46.452 45.100 0.102 0.000 0.862 115 G HN 2.564 nan 8.290 nan 0.000 0.547 116 G N -2.418 106.324 108.800 -0.097 0.000 2.136 116 G HA2 -0.132 3.831 3.960 0.005 0.000 0.242 116 G HA3 -0.132 3.831 3.960 0.005 0.000 0.242 116 G C 0.303 175.062 174.900 -0.235 0.000 0.989 116 G CA 0.994 45.974 45.100 -0.201 0.000 0.682 116 G HN 1.546 nan 8.290 nan 0.000 0.522 117 W N 0.433 121.702 121.300 -0.052 0.000 2.376 117 W HA 0.613 5.277 4.660 0.007 0.000 0.322 117 W C 0.552 177.035 176.519 -0.060 0.000 1.160 117 W CA -0.466 56.850 57.345 -0.049 0.000 1.218 117 W CB 1.179 30.604 29.460 -0.059 0.000 1.205 117 W HN 0.048 nan 8.180 nan 0.000 0.559 118 T N 2.795 117.477 114.554 0.213 0.000 2.744 118 T HA 0.343 4.696 4.350 0.005 0.000 0.291 118 T C -0.282 174.495 174.700 0.129 0.000 0.957 118 T CA -0.630 61.539 62.100 0.115 0.000 1.002 118 T CB 0.549 69.473 68.868 0.095 0.000 0.919 118 T HN 0.097 nan 8.240 nan 0.000 0.468 119 V N 5.646 125.584 119.914 0.039 0.000 2.432 119 V HA 0.253 4.376 4.120 0.005 0.000 0.271 119 V C 0.645 176.820 176.094 0.133 0.000 1.046 119 V CA -0.334 61.957 62.300 -0.014 0.000 0.945 119 V CB 0.042 31.847 31.823 -0.030 0.000 0.992 119 V HN 0.986 nan 8.190 nan 0.000 0.471 120 F N 1.310 121.254 119.950 -0.010 0.000 2.717 120 F HA 0.465 4.996 4.527 0.007 0.000 0.297 120 F C 0.636 176.289 175.800 -0.246 0.000 1.113 120 F CA -0.064 57.891 58.000 -0.075 0.000 1.319 120 F CB 0.463 39.310 39.000 -0.255 0.000 1.097 120 F HN 0.427 nan 8.300 nan 0.000 0.595 121 Q N 1.993 121.452 119.800 -0.568 0.000 2.305 121 Q HA 0.478 4.821 4.340 0.005 0.000 0.271 121 Q C -1.667 173.991 176.000 -0.571 0.000 1.046 121 Q CA -0.572 54.989 55.803 -0.404 0.000 0.798 121 Q CB 2.779 31.552 28.738 0.059 0.000 1.286 121 Q HN 0.518 nan 8.270 nan 0.000 0.435 122 R N 2.595 122.693 120.500 -0.669 0.000 2.564 122 R HA 0.519 4.862 4.340 0.005 0.000 0.284 122 R C -1.231 174.941 176.300 -0.213 0.000 1.031 122 R CA -0.540 55.290 56.100 -0.451 0.000 0.904 122 R CB 1.222 31.226 30.300 -0.493 0.000 1.199 122 R HN 0.505 nan 8.270 nan 0.000 0.443 123 R N 3.088 123.496 120.500 -0.154 0.000 2.621 123 R HA 0.435 4.778 4.340 0.005 0.000 0.292 123 R C -0.526 175.782 176.300 0.013 0.000 0.969 123 R CA -0.664 55.387 56.100 -0.082 0.000 0.887 123 R CB 1.963 32.216 30.300 -0.078 0.000 1.180 123 R HN 0.475 nan 8.270 nan 0.000 0.450 124 V N 0.719 120.647 119.914 0.024 0.000 3.188 124 V HA 0.010 4.133 4.120 0.005 0.000 0.258 124 V C -0.511 175.561 176.094 -0.036 0.000 1.702 124 V CA 1.148 63.463 62.300 0.026 0.000 1.020 124 V CB 0.648 32.480 31.823 0.015 0.000 0.884 124 V HN 0.881 nan 8.190 nan 0.000 0.399 125 D N -1.230 118.953 120.400 -0.362 0.000 2.475 125 D HA 0.224 4.868 4.640 0.005 0.000 0.306 125 D C 1.325 177.060 176.300 -0.942 0.000 1.304 125 D CA 0.884 54.602 54.000 -0.470 0.000 0.862 125 D CB 0.213 40.925 40.800 -0.146 0.000 1.306 125 D HN 0.915 nan 8.370 nan 0.000 0.494 126 G N 0.907 108.925 108.800 -1.305 0.000 2.143 126 G HA2 -0.345 3.618 3.960 0.005 0.000 0.248 126 G HA3 -0.345 3.618 3.960 0.005 0.000 0.248 126 G C 1.110 175.887 174.900 -0.204 0.000 0.991 126 G CA 1.063 45.695 45.100 -0.780 0.000 0.689 126 G HN 0.898 nan 8.290 nan 0.000 0.522 127 S N -1.868 113.755 115.700 -0.128 0.000 2.489 127 S HA 0.409 4.882 4.470 0.005 0.000 0.228 127 S C 0.838 175.486 174.600 0.080 0.000 0.995 127 S CA 0.895 59.093 58.200 -0.005 0.000 0.934 127 S CB 0.609 63.813 63.200 0.007 0.000 0.771 127 S HN 0.895 nan 8.310 nan 0.000 0.522 128 V N 2.500 122.516 119.914 0.170 0.000 2.495 128 V HA 0.403 4.526 4.120 0.005 0.000 0.298 128 V C -0.662 175.651 176.094 0.365 0.000 1.031 128 V CA -1.004 61.453 62.300 0.262 0.000 0.871 128 V CB 1.659 33.695 31.823 0.354 0.000 0.988 128 V HN 0.246 nan 8.190 nan 0.000 0.432 129 D N 2.712 123.243 120.400 0.219 0.000 2.343 129 D HA 0.203 4.846 4.640 0.005 0.000 0.255 129 D C 0.132 176.535 176.300 0.172 0.000 1.187 129 D CA 0.199 54.324 54.000 0.208 0.000 0.875 129 D CB 0.713 41.563 40.800 0.083 0.000 1.136 129 D HN 0.421 nan 8.370 nan 0.000 0.469 130 F N 2.560 122.623 119.950 0.187 0.000 2.695 130 F HA 0.098 4.629 4.527 0.007 0.000 0.303 130 F C 0.385 176.347 175.800 0.269 0.000 1.091 130 F CA -0.545 57.618 58.000 0.271 0.000 1.300 130 F CB 0.244 39.485 39.000 0.402 0.000 1.071 130 F HN 0.383 nan 8.300 nan 0.000 0.578 131 Y N 3.233 123.633 120.300 0.166 0.000 2.667 131 Y HA 0.344 4.897 4.550 0.007 0.000 0.340 131 Y C 0.132 176.054 175.900 0.037 0.000 1.303 131 Y CA -1.017 57.158 58.100 0.125 0.000 1.769 131 Y CB -0.755 37.758 38.460 0.088 0.000 1.804 131 Y HN -0.142 nan 8.280 nan 0.000 0.451 132 R N 1.298 121.763 120.500 -0.059 0.000 2.902 132 R HA 0.314 4.657 4.340 0.005 0.000 0.258 132 R C -0.416 175.867 176.300 -0.028 0.000 1.071 132 R CA -0.881 55.094 56.100 -0.208 0.000 1.024 132 R CB 0.633 30.566 30.300 -0.611 0.000 1.184 132 R HN 0.531 nan 8.270 nan 0.000 0.492 133 D N -0.988 119.392 120.400 -0.033 0.000 2.423 133 D HA -0.014 4.629 4.640 0.005 0.000 0.255 133 D C 0.964 177.413 176.300 0.248 0.000 1.174 133 D CA -0.631 53.419 54.000 0.084 0.000 1.008 133 D CB 0.609 41.436 40.800 0.044 0.000 1.101 133 D HN 0.500 nan 8.370 nan 0.000 0.516 134 W N 0.668 122.035 121.300 0.111 0.000 2.317 134 W HA -0.288 4.375 4.660 0.005 0.000 0.318 134 W C 1.796 178.426 176.519 0.185 0.000 1.227 134 W CA 2.467 59.920 57.345 0.180 0.000 1.269 134 W CB -0.486 29.061 29.460 0.145 0.000 1.155 134 W HN 0.548 nan 8.180 nan 0.000 0.484 135 A N 0.317 123.320 122.820 0.304 0.000 1.940 135 A HA -0.221 4.102 4.320 0.005 0.000 0.219 135 A C 1.923 179.551 177.584 0.073 0.000 1.176 135 A CA 2.632 54.774 52.037 0.176 0.000 0.631 135 A CB -1.237 17.861 19.000 0.163 0.000 0.814 135 A HN 0.346 nan 8.150 nan 0.000 0.446 136 T N -1.717 112.868 114.554 0.053 0.000 2.770 136 T HA -0.099 4.254 4.350 0.005 0.000 0.263 136 T C 1.740 176.473 174.700 0.055 0.000 1.039 136 T CA 1.542 63.638 62.100 -0.006 0.000 1.142 136 T CB -0.416 68.345 68.868 -0.179 0.000 0.868 136 T HN 0.522 nan 8.240 nan 0.000 0.435 137 Y N 1.643 121.947 120.300 0.006 0.000 2.274 137 Y HA -0.066 4.487 4.550 0.004 0.000 0.290 137 Y C 2.513 178.340 175.900 -0.120 0.000 1.145 137 Y CA 1.174 59.273 58.100 -0.001 0.000 1.203 137 Y CB -0.121 38.219 38.460 -0.200 0.000 0.984 137 Y HN 0.108 nan 8.280 nan 0.000 0.533 138 K N 0.708 121.022 120.400 -0.143 0.000 2.026 138 K HA -0.263 4.061 4.320 0.005 0.000 0.208 138 K C 1.957 178.524 176.600 -0.055 0.000 1.048 138 K CA 2.031 58.193 56.287 -0.207 0.000 0.929 138 K CB -0.187 32.237 32.500 -0.126 0.000 0.713 138 K HN 0.519 nan 8.250 nan 0.000 0.439 139 Q N -0.438 119.372 119.800 0.018 0.000 2.402 139 Q HA 0.152 4.495 4.340 0.005 0.000 0.206 139 Q C 0.289 176.314 176.000 0.042 0.000 0.919 139 Q CA 0.513 56.335 55.803 0.032 0.000 0.923 139 Q CB 0.532 29.294 28.738 0.041 0.000 1.048 139 Q HN 0.326 nan 8.270 nan 0.000 0.515 140 G N 1.138 109.998 108.800 0.100 0.000 2.629 140 G HA2 0.061 4.024 3.960 0.005 0.000 0.686 140 G HA3 0.061 4.024 3.960 0.005 0.000 0.686 140 G C -0.738 174.229 174.900 0.112 0.000 1.232 140 G CA -0.462 44.682 45.100 0.073 0.000 0.803 140 G HN 0.571 nan 8.290 nan 0.000 0.638 141 F N -1.031 118.902 119.950 -0.028 0.000 2.719 141 F HA 0.916 5.445 4.527 0.004 0.000 0.309 141 F C 0.629 176.399 175.800 -0.051 0.000 1.138 141 F CA 0.021 57.960 58.000 -0.103 0.000 0.943 141 F CB 1.162 40.023 39.000 -0.231 0.000 1.304 141 F HN 2.477 nan 8.300 nan 0.000 0.445 142 G N 0.714 109.589 108.800 0.124 0.000 2.337 142 G HA2 0.418 4.381 3.960 0.005 0.000 0.197 142 G HA3 0.418 4.381 3.960 0.005 0.000 0.197 142 G C -1.408 173.530 174.900 0.064 0.000 1.238 142 G CA -0.373 44.793 45.100 0.111 0.000 1.119 142 G HN 1.783 nan 8.290 nan 0.000 0.514 143 S N -1.298 114.465 115.700 0.106 0.000 2.548 143 S HA 0.626 5.099 4.470 0.005 0.000 0.276 143 S C 1.032 175.601 174.600 -0.053 0.000 1.129 143 S CA 0.022 58.215 58.200 -0.012 0.000 0.931 143 S CB 1.765 64.979 63.200 0.024 0.000 1.068 143 S HN 0.783 nan 8.310 nan 0.000 0.480 144 R N 2.326 122.582 120.500 -0.407 0.000 2.241 144 R HA 0.044 4.387 4.340 0.005 0.000 0.224 144 R C 1.062 177.301 176.300 -0.101 0.000 1.101 144 R CA 0.729 56.383 56.100 -0.743 0.000 0.995 144 R CB -0.185 29.220 30.300 -1.492 0.000 0.870 144 R HN 0.510 nan 8.270 nan 0.000 0.463 145 L N -1.129 120.074 121.223 -0.033 0.000 2.554 145 L HA 0.093 4.436 4.340 0.005 0.000 0.226 145 L C 1.365 178.328 176.870 0.155 0.000 1.137 145 L CA 1.259 56.137 54.840 0.062 0.000 0.863 145 L CB -0.212 41.855 42.059 0.015 0.000 0.985 145 L HN 0.342 nan 8.230 nan 0.000 0.451 146 G N -1.164 107.775 108.800 0.232 0.000 3.394 146 G HA2 0.081 4.044 3.960 0.005 0.000 0.132 146 G HA3 0.081 4.044 3.960 0.005 0.000 0.132 146 G C -0.491 174.618 174.900 0.348 0.000 1.220 146 G CA -0.431 44.816 45.100 0.245 0.000 1.421 146 G HN 0.206 nan 8.290 nan 0.000 0.711 147 E N 0.238 120.620 120.200 0.303 0.000 2.231 147 E HA 0.612 4.965 4.350 0.005 0.000 0.277 147 E C -1.157 175.720 176.600 0.463 0.000 0.999 147 E CA -0.565 56.036 56.400 0.335 0.000 0.827 147 E CB 1.977 31.889 29.700 0.352 0.000 1.101 147 E HN 0.496 nan 8.360 nan 0.000 0.393 148 F N -0.973 119.188 119.950 0.351 0.000 2.744 148 F HA 0.445 4.975 4.527 0.006 0.000 0.311 148 F C -2.060 173.794 175.800 0.089 0.000 1.144 148 F CA -1.244 56.793 58.000 0.061 0.000 0.938 148 F CB 1.119 40.169 39.000 0.084 0.000 1.292 148 F HN 0.523 nan 8.300 nan 0.000 0.444 149 W N 5.460 126.460 121.300 -0.499 0.000 2.538 149 W HA 0.406 5.069 4.660 0.004 0.000 0.322 149 W C -0.277 176.209 176.519 -0.056 0.000 1.028 149 W CA -0.962 56.193 57.345 -0.315 0.000 1.228 149 W CB 2.107 31.098 29.460 -0.781 0.000 1.356 149 W HN 0.870 nan 8.180 nan 0.000 0.452 150 L N 5.434 126.604 121.223 -0.089 0.000 2.187 150 L HA 0.133 4.476 4.340 0.005 0.000 0.213 150 L C 0.852 177.626 176.870 -0.160 0.000 1.100 150 L CA 2.482 57.303 54.840 -0.031 0.000 0.765 150 L CB -0.768 41.302 42.059 0.019 0.000 0.904 150 L HN 0.685 nan 8.230 nan 0.000 0.437 151 G N -1.805 106.797 108.800 -0.329 0.000 2.697 151 G HA2 -0.191 3.772 3.960 0.005 0.000 0.684 151 G HA3 -0.191 3.772 3.960 0.005 0.000 0.684 151 G C 0.074 174.860 174.900 -0.190 0.000 1.274 151 G CA -0.140 44.915 45.100 -0.075 0.000 0.806 151 G HN 0.078 nan 8.290 nan 0.000 0.644 152 N N 0.455 119.022 118.700 -0.221 0.000 2.188 152 N HA -0.058 4.685 4.740 0.005 0.000 0.184 152 N C 1.638 176.916 175.510 -0.386 0.000 1.018 152 N CA 1.427 54.112 53.050 -0.607 0.000 0.858 152 N CB -0.043 37.470 38.487 -1.624 0.000 0.989 152 N HN 0.621 nan 8.380 nan 0.000 0.426 153 D N 0.957 121.266 120.400 -0.151 0.000 2.097 153 D HA -0.076 4.567 4.640 0.005 0.000 0.195 153 D C 1.517 177.855 176.300 0.063 0.000 0.989 153 D CA 0.797 54.852 54.000 0.091 0.000 0.827 153 D CB -0.351 40.511 40.800 0.102 0.000 0.966 153 D HN 0.200 nan 8.370 nan 0.000 0.456 154 N N 0.606 119.293 118.700 -0.022 0.000 2.120 154 N HA -0.096 4.647 4.740 0.005 0.000 0.188 154 N C 2.127 177.597 175.510 -0.067 0.000 1.024 154 N CA 0.525 53.552 53.050 -0.039 0.000 0.852 154 N CB -0.273 38.177 38.487 -0.061 0.000 1.003 154 N HN 0.292 nan 8.380 nan 0.000 0.424 155 I N 0.531 121.018 120.570 -0.138 0.000 2.252 155 I HA -0.252 3.921 4.170 0.005 0.000 0.245 155 I C 2.475 178.544 176.117 -0.081 0.000 1.102 155 I CA 0.987 62.168 61.300 -0.198 0.000 1.385 155 I CB -0.418 37.341 38.000 -0.400 0.000 1.064 155 I HN 0.304 nan 8.210 nan 0.000 0.414 156 H N 1.637 120.663 119.070 -0.074 0.000 2.319 156 H HA -0.192 4.367 4.556 0.005 0.000 0.299 156 H C 2.246 177.569 175.328 -0.008 0.000 1.092 156 H CA 1.808 57.854 56.048 -0.004 0.000 1.302 156 H CB 0.200 30.025 29.762 0.106 0.000 1.373 156 H HN 0.331 nan 8.280 nan 0.000 0.497 157 A N 1.219 123.974 122.820 -0.107 0.000 1.940 157 A HA -0.130 4.193 4.320 0.005 0.000 0.219 157 A C 2.727 180.226 177.584 -0.142 0.000 1.176 157 A CA 1.396 53.344 52.037 -0.148 0.000 0.631 157 A CB -0.825 18.161 19.000 -0.024 0.000 0.814 157 A HN 0.463 nan 8.150 nan 0.000 0.446 158 L N -0.617 120.547 121.223 -0.098 0.000 2.313 158 L HA -0.064 4.279 4.340 0.005 0.000 0.214 158 L C 2.314 179.149 176.870 -0.057 0.000 1.119 158 L CA 1.572 56.377 54.840 -0.058 0.000 0.809 158 L CB -0.101 41.944 42.059 -0.023 0.000 0.933 158 L HN 0.656 nan 8.230 nan 0.000 0.449 159 T N -5.651 108.842 114.554 -0.103 0.000 3.040 159 T HA 0.283 4.636 4.350 0.005 0.000 0.266 159 T C 1.574 176.195 174.700 -0.132 0.000 1.005 159 T CA 0.361 62.416 62.100 -0.074 0.000 0.906 159 T CB 0.513 69.350 68.868 -0.051 0.000 1.082 159 T HN 0.107 nan 8.240 nan 0.000 0.531 160 A N 1.041 123.713 122.820 -0.247 0.000 2.015 160 A HA 0.106 4.429 4.320 0.005 0.000 0.219 160 A C 1.303 178.813 177.584 -0.122 0.000 1.163 160 A CA 0.765 52.636 52.037 -0.276 0.000 0.646 160 A CB -0.293 18.395 19.000 -0.520 0.000 0.806 160 A HN 0.632 nan 8.150 nan 0.000 0.448 161 Q N -1.414 118.330 119.800 -0.093 0.000 2.325 161 Q HA 0.483 4.826 4.340 0.005 0.000 0.270 161 Q C 0.178 176.158 176.000 -0.032 0.000 1.020 161 Q CA 0.103 55.875 55.803 -0.051 0.000 0.785 161 Q CB 1.173 29.884 28.738 -0.046 0.000 1.259 161 Q HN 0.991 nan 8.270 nan 0.000 0.452 162 G N 1.913 110.702 108.800 -0.020 0.000 2.632 162 G HA2 -0.217 3.746 3.960 0.005 0.000 0.224 162 G HA3 -0.217 3.746 3.960 0.005 0.000 0.224 162 G C -0.860 174.040 174.900 0.000 0.000 1.341 162 G CA -0.302 44.793 45.100 -0.010 0.000 0.880 162 G HN 0.610 nan 8.290 nan 0.000 0.566 163 T N 1.075 115.635 114.554 0.009 0.000 2.809 163 T HA 0.650 5.003 4.350 0.005 0.000 0.296 163 T C -0.150 174.577 174.700 0.045 0.000 1.015 163 T CA 0.074 62.192 62.100 0.030 0.000 0.954 163 T CB 1.472 70.358 68.868 0.031 0.000 0.950 163 T HN 0.778 nan 8.240 nan 0.000 0.450 164 S N 3.380 119.131 115.700 0.085 0.000 2.437 164 S HA 0.314 4.787 4.470 0.005 0.000 0.305 164 S C 0.322 175.042 174.600 0.200 0.000 1.109 164 S CA -1.061 57.215 58.200 0.126 0.000 1.099 164 S CB 0.792 64.092 63.200 0.167 0.000 1.004 164 S HN 0.815 nan 8.310 nan 0.000 0.475 165 E N 2.175 122.489 120.200 0.189 0.000 2.374 165 E HA 0.483 4.836 4.350 0.005 0.000 0.260 165 E C -0.757 176.081 176.600 0.398 0.000 1.101 165 E CA -0.795 55.773 56.400 0.280 0.000 0.907 165 E CB 0.683 30.531 29.700 0.248 0.000 1.014 165 E HN 0.335 nan 8.360 nan 0.000 0.427 166 L N 1.478 122.923 121.223 0.371 0.000 2.341 166 L HA 0.467 4.811 4.340 0.005 0.000 0.278 166 L C -0.823 176.153 176.870 0.176 0.000 1.005 166 L CA -0.559 54.413 54.840 0.221 0.000 0.818 166 L CB 1.657 43.725 42.059 0.016 0.000 1.259 166 L HN 0.655 nan 8.230 nan 0.000 0.418 167 R N 2.553 122.980 120.500 -0.122 0.000 2.534 167 R HA 0.669 5.012 4.340 0.005 0.000 0.301 167 R C -1.296 174.828 176.300 -0.293 0.000 0.961 167 R CA -0.422 55.484 56.100 -0.324 0.000 0.871 167 R CB 1.693 31.403 30.300 -0.982 0.000 1.170 167 R HN 0.760 nan 8.270 nan 0.000 0.446 168 T N 3.225 117.674 114.554 -0.175 0.000 2.770 168 T HA 0.287 4.641 4.350 0.005 0.000 0.283 168 T C -1.092 173.424 174.700 -0.306 0.000 0.988 168 T CA -0.672 61.269 62.100 -0.266 0.000 0.957 168 T CB 1.038 69.727 68.868 -0.298 0.000 0.930 168 T HN 0.429 nan 8.240 nan 0.000 0.443 169 D N 3.438 123.644 120.400 -0.324 0.000 2.308 169 D HA 0.489 5.132 4.640 0.005 0.000 0.242 169 D C -0.574 175.518 176.300 -0.347 0.000 1.059 169 D CA -0.317 53.524 54.000 -0.266 0.000 0.830 169 D CB 2.087 42.755 40.800 -0.221 0.000 1.161 169 D HN 0.347 nan 8.370 nan 0.000 0.494 170 L N 1.676 122.659 121.223 -0.401 0.000 2.410 170 L HA 0.537 4.881 4.340 0.005 0.000 0.270 170 L C -0.680 175.947 176.870 -0.405 0.000 0.983 170 L CA -0.996 53.487 54.840 -0.596 0.000 0.822 170 L CB 2.401 43.758 42.059 -1.169 0.000 1.285 170 L HN -0.017 nan 8.230 nan 0.000 0.409 171 V N 0.704 120.428 119.914 -0.317 0.000 2.588 171 V HA 0.383 4.506 4.120 0.005 0.000 0.304 171 V C -0.677 175.399 176.094 -0.030 0.000 1.042 171 V CA -0.777 61.322 62.300 -0.335 0.000 0.877 171 V CB 1.999 33.404 31.823 -0.697 0.000 0.996 171 V HN 0.839 nan 8.190 nan 0.000 0.425 172 D N 2.268 122.694 120.400 0.043 0.000 2.466 172 D HA 0.293 4.936 4.640 0.005 0.000 0.262 172 D C 0.395 176.679 176.300 -0.027 0.000 1.177 172 D CA -0.707 53.368 54.000 0.126 0.000 1.035 172 D CB 0.655 41.527 40.800 0.120 0.000 1.105 172 D HN 0.288 nan 8.370 nan 0.000 0.551 173 F N -0.948 119.094 119.950 0.152 0.000 2.802 173 F HA 0.119 4.655 4.527 0.015 0.000 0.300 173 F C 1.425 177.266 175.800 0.068 0.000 1.168 173 F CA 0.260 58.312 58.000 0.087 0.000 1.433 173 F CB 0.047 39.090 39.000 0.072 0.000 1.115 173 F HN 0.294 nan 8.300 nan 0.000 0.582 174 E N -0.412 119.892 120.200 0.174 0.000 2.558 174 E HA 0.005 4.358 4.350 0.005 0.000 0.205 174 E C -0.209 176.433 176.600 0.069 0.000 1.006 174 E CA 0.082 56.546 56.400 0.108 0.000 0.961 174 E CB 0.096 29.842 29.700 0.077 0.000 1.044 174 E HN 0.162 nan 8.360 nan 0.000 0.465 175 D N 1.410 121.832 120.400 0.037 0.000 3.041 175 D HA -0.129 4.514 4.640 0.005 0.000 0.220 175 D C -0.782 175.577 176.300 0.099 0.000 1.157 175 D CA 0.482 54.509 54.000 0.044 0.000 0.876 175 D CB -0.960 39.907 40.800 0.112 0.000 1.107 175 D HN 0.115 nan 8.370 nan 0.000 0.422 176 N N 0.763 119.485 118.700 0.038 0.000 2.419 176 N HA 0.209 4.952 4.740 0.005 0.000 0.264 176 N C -0.608 174.928 175.510 0.043 0.000 1.031 176 N CA 0.012 53.115 53.050 0.089 0.000 0.951 176 N CB 0.443 38.957 38.487 0.045 0.000 1.101 176 N HN 0.207 nan 8.380 nan 0.000 0.488 177 Y N 1.201 121.512 120.300 0.018 0.000 2.313 177 Y HA 0.233 4.787 4.550 0.006 0.000 0.332 177 Y C 0.737 176.652 175.900 0.025 0.000 1.071 177 Y CA -0.298 57.804 58.100 0.004 0.000 1.169 177 Y CB 1.225 39.677 38.460 -0.014 0.000 1.192 177 Y HN 0.221 nan 8.280 nan 0.000 0.487 178 Q N 3.699 123.551 119.800 0.087 0.000 2.397 178 Q HA 0.557 4.900 4.340 0.005 0.000 0.275 178 Q C -1.479 174.520 176.000 -0.002 0.000 1.090 178 Q CA -1.039 54.785 55.803 0.035 0.000 0.809 178 Q CB 2.896 31.596 28.738 -0.063 0.000 1.362 178 Q HN 0.627 nan 8.270 nan 0.000 0.431 179 F N -0.818 119.021 119.950 -0.184 0.000 2.643 179 F HA 0.955 5.484 4.527 0.004 0.000 0.314 179 F C -1.675 174.007 175.800 -0.196 0.000 1.096 179 F CA -1.205 56.647 58.000 -0.245 0.000 0.953 179 F CB 1.303 40.187 39.000 -0.193 0.000 1.345 179 F HN 0.516 nan 8.300 nan 0.000 0.468 180 A N 2.355 125.054 122.820 -0.201 0.000 2.422 180 A HA 0.715 5.038 4.320 0.005 0.000 0.302 180 A C -1.567 176.035 177.584 0.031 0.000 1.041 180 A CA -0.868 51.108 52.037 -0.101 0.000 0.708 180 A CB 1.784 20.897 19.000 0.188 0.000 1.257 180 A HN 0.913 nan 8.150 nan 0.000 0.414 181 K N 1.654 121.951 120.400 -0.171 0.000 2.378 181 K HA 0.669 4.992 4.320 0.005 0.000 0.252 181 K C -1.977 174.398 176.600 -0.375 0.000 0.931 181 K CA -0.430 55.804 56.287 -0.089 0.000 0.794 181 K CB 1.351 33.878 32.500 0.046 0.000 1.181 181 K HN 0.694 nan 8.250 nan 0.000 0.425 182 Y N 1.604 121.991 120.300 0.145 0.000 2.446 182 Y HA 0.337 4.890 4.550 0.004 0.000 0.345 182 Y C 1.079 177.077 175.900 0.162 0.000 0.984 182 Y CA -0.989 57.217 58.100 0.177 0.000 1.058 182 Y CB 1.659 40.268 38.460 0.248 0.000 1.220 182 Y HN 0.514 nan 8.280 nan 0.000 0.455 183 R N 1.049 121.707 120.500 0.264 0.000 2.115 183 R HA -0.036 4.307 4.340 0.005 0.000 0.230 183 R C -0.135 176.284 176.300 0.197 0.000 1.111 183 R CA 1.285 57.493 56.100 0.179 0.000 0.976 183 R CB -0.172 30.207 30.300 0.132 0.000 0.870 183 R HN 0.785 nan 8.270 nan 0.000 0.445 184 S N -2.163 113.684 115.700 0.244 0.000 2.596 184 S HA 0.601 5.074 4.470 0.005 0.000 0.270 184 S C -1.170 173.609 174.600 0.298 0.000 1.155 184 S CA -0.950 57.383 58.200 0.222 0.000 0.827 184 S CB 2.104 65.385 63.200 0.134 0.000 1.130 184 S HN 0.121 nan 8.310 nan 0.000 0.467 185 F N 0.746 120.730 119.950 0.056 0.000 2.749 185 F HA 0.666 5.197 4.527 0.006 0.000 0.339 185 F C -1.291 174.489 175.800 -0.033 0.000 1.211 185 F CA -0.265 57.733 58.000 -0.002 0.000 1.099 185 F CB 1.201 40.228 39.000 0.045 0.000 1.359 185 F HN 0.944 nan 8.300 nan 0.000 0.549 186 K N 5.660 125.689 120.400 -0.619 0.000 2.468 186 K HA 0.803 5.126 4.320 0.005 0.000 0.252 186 K C -2.159 174.084 176.600 -0.595 0.000 0.932 186 K CA -0.794 55.219 56.287 -0.456 0.000 0.794 186 K CB 2.433 34.819 32.500 -0.191 0.000 1.241 186 K HN 0.468 nan 8.250 nan 0.000 0.428 187 V N 3.123 122.815 119.914 -0.371 0.000 2.448 187 V HA 0.520 4.643 4.120 0.005 0.000 0.295 187 V C 0.179 176.375 176.094 0.170 0.000 1.025 187 V CA -0.788 61.429 62.300 -0.139 0.000 0.859 187 V CB 1.244 33.021 31.823 -0.077 0.000 0.988 187 V HN 1.006 nan 8.190 nan 0.000 0.431 188 A N 3.959 126.862 122.820 0.139 0.000 2.292 188 A HA 0.523 4.846 4.320 0.005 0.000 0.265 188 A C 0.262 177.734 177.584 -0.186 0.000 1.133 188 A CA -0.249 51.836 52.037 0.079 0.000 0.807 188 A CB 0.144 19.151 19.000 0.011 0.000 1.102 188 A HN 0.969 nan 8.150 nan 0.000 0.502 189 D N -1.094 118.945 120.400 -0.601 0.000 2.447 189 D HA 0.059 4.702 4.640 0.005 0.000 0.265 189 D C 0.811 176.748 176.300 -0.606 0.000 1.250 189 D CA 0.084 53.629 54.000 -0.757 0.000 1.046 189 D CB 0.104 40.506 40.800 -0.663 0.000 1.095 189 D HN 0.654 nan 8.370 nan 0.000 0.555 190 E N -0.800 119.051 120.200 -0.581 0.000 2.153 190 E HA -0.189 4.164 4.350 0.005 0.000 0.194 190 E C 1.939 178.356 176.600 -0.304 0.000 0.988 190 E CA 1.019 57.007 56.400 -0.686 0.000 0.811 190 E CB -0.272 29.314 29.700 -0.189 0.000 0.746 190 E HN 0.529 nan 8.360 nan 0.000 0.466 191 A N 0.999 123.701 122.820 -0.197 0.000 1.972 191 A HA -0.146 4.177 4.320 0.005 0.000 0.219 191 A C 1.712 179.237 177.584 -0.099 0.000 1.169 191 A CA 1.228 53.200 52.037 -0.109 0.000 0.635 191 A CB -0.149 18.804 19.000 -0.078 0.000 0.810 191 A HN 0.156 nan 8.150 nan 0.000 0.446 192 E N -0.458 119.664 120.200 -0.130 0.000 2.419 192 E HA 0.113 4.467 4.350 0.005 0.000 0.190 192 E C -0.405 176.183 176.600 -0.020 0.000 1.040 192 E CA -0.050 56.312 56.400 -0.063 0.000 0.900 192 E CB -0.090 29.582 29.700 -0.047 0.000 1.054 192 E HN 0.602 nan 8.360 nan 0.000 0.462 193 K N 0.183 120.542 120.400 -0.069 0.000 3.077 193 K HA -0.233 4.090 4.320 0.005 0.000 0.264 193 K C -0.866 175.901 176.600 0.279 0.000 1.008 193 K CA 0.440 56.811 56.287 0.140 0.000 0.740 193 K CB -2.028 30.613 32.500 0.235 0.000 1.273 193 K HN 0.208 nan 8.250 nan 0.000 0.477 194 Y N -2.227 118.211 120.300 0.229 0.000 3.491 194 Y HA -0.339 4.214 4.550 0.006 0.000 0.215 194 Y C 0.813 176.922 175.900 0.348 0.000 1.219 194 Y CA 0.782 59.005 58.100 0.204 0.000 1.485 194 Y CB -2.292 36.233 38.460 0.108 0.000 1.450 194 Y HN 0.507 nan 8.280 nan 0.000 0.603 195 N N 0.873 119.757 118.700 0.307 0.000 2.292 195 N HA 0.038 4.781 4.740 0.005 0.000 0.258 195 N C -0.045 175.518 175.510 0.089 0.000 1.261 195 N CA -0.079 53.110 53.050 0.231 0.000 0.845 195 N CB 0.393 38.942 38.487 0.104 0.000 1.064 195 N HN 0.355 nan 8.380 nan 0.000 0.471 196 L N 5.316 126.493 121.223 -0.076 0.000 2.281 196 L HA 0.258 4.601 4.340 0.005 0.000 0.285 196 L C -0.903 175.781 176.870 -0.310 0.000 1.074 196 L CA -0.310 54.234 54.840 -0.492 0.000 0.817 196 L CB 1.040 42.509 42.059 -0.983 0.000 1.168 196 L HN 0.212 nan 8.230 nan 0.000 0.434 197 V N 6.929 126.645 119.914 -0.331 0.000 2.313 197 V HA 0.391 4.514 4.120 0.005 0.000 0.278 197 V C -0.315 175.656 176.094 -0.205 0.000 1.017 197 V CA -0.541 61.639 62.300 -0.201 0.000 0.823 197 V CB 1.066 32.809 31.823 -0.134 0.000 1.010 197 V HN 0.645 nan 8.190 nan 0.000 0.443 198 L N 4.923 126.076 121.223 -0.117 0.000 2.313 198 L HA 0.908 5.252 4.340 0.005 0.000 0.283 198 L C 0.691 177.606 176.870 0.076 0.000 1.013 198 L CA 0.377 55.204 54.840 -0.022 0.000 0.816 198 L CB 1.532 43.554 42.059 -0.062 0.000 1.236 198 L HN 0.636 nan 8.230 nan 0.000 0.419 199 G N 2.878 111.770 108.800 0.154 0.000 2.563 199 G HA2 0.552 4.515 3.960 0.005 0.000 0.283 199 G HA3 0.552 4.515 3.960 0.005 0.000 0.283 199 G C -0.532 174.537 174.900 0.282 0.000 1.309 199 G CA -0.273 44.936 45.100 0.183 0.000 1.022 199 G HN 0.993 nan 8.290 nan 0.000 0.501 200 A N -0.913 122.052 122.820 0.242 0.000 2.445 200 A HA 0.443 4.766 4.320 0.005 0.000 0.242 200 A C -0.210 177.574 177.584 0.334 0.000 1.075 200 A CA -0.427 51.774 52.037 0.272 0.000 0.777 200 A CB 0.070 19.174 19.000 0.174 0.000 1.013 200 A HN 0.750 nan 8.150 nan 0.000 0.493 201 F N 3.354 123.407 119.950 0.171 0.000 2.541 201 F HA 0.263 4.792 4.527 0.004 0.000 0.378 201 F C 0.981 176.725 175.800 -0.093 0.000 1.068 201 F CA 0.097 58.027 58.000 -0.116 0.000 1.199 201 F CB 0.439 39.414 39.000 -0.041 0.000 1.091 201 F HN 0.238 nan 8.300 nan 0.000 0.555 202 V N 4.645 124.172 119.914 -0.644 0.000 2.300 202 V HA 0.019 4.142 4.120 0.005 0.000 0.241 202 V C 0.225 175.903 176.094 -0.693 0.000 1.034 202 V CA 1.629 63.649 62.300 -0.466 0.000 1.021 202 V CB -0.624 31.049 31.823 -0.248 0.000 0.662 202 V HN 0.848 nan 8.190 nan 0.000 0.458 203 E N -1.473 118.108 120.200 -1.031 0.000 2.422 203 E HA 0.595 4.948 4.350 0.005 0.000 0.280 203 E C -0.647 175.445 176.600 -0.847 0.000 1.091 203 E CA -0.493 55.439 56.400 -0.781 0.000 0.849 203 E CB 1.770 31.331 29.700 -0.232 0.000 1.353 203 E HN 0.389 nan 8.360 nan 0.000 0.449 204 G N 0.065 108.521 108.800 -0.573 0.000 2.146 204 G HA2 0.234 4.197 3.960 0.005 0.000 0.261 204 G HA3 0.234 4.197 3.960 0.005 0.000 0.261 204 G C 0.190 174.761 174.900 -0.550 0.000 1.745 204 G CA -0.160 44.331 45.100 -1.016 0.000 0.905 204 G HN 0.741 nan 8.290 nan 0.000 0.746 205 S N 0.506 115.763 115.700 -0.739 0.000 2.419 205 S HA 0.006 4.479 4.470 0.005 0.000 0.235 205 S C 2.392 176.909 174.600 -0.138 0.000 1.019 205 S CA 1.901 59.956 58.200 -0.243 0.000 0.982 205 S CB 0.072 63.222 63.200 -0.084 0.000 0.789 205 S HN 1.824 nan 8.310 nan 0.000 0.490 206 A N 1.440 124.134 122.820 -0.209 0.000 2.167 206 A HA 0.526 4.849 4.320 0.005 0.000 0.214 206 A C 1.432 179.122 177.584 0.176 0.000 1.151 206 A CA 0.567 52.551 52.037 -0.089 0.000 0.735 206 A CB -1.241 17.496 19.000 -0.438 0.000 0.802 206 A HN 1.534 nan 8.150 nan 0.000 0.467 207 G N -0.565 108.322 108.800 0.146 0.000 2.860 207 G HA2 -0.116 3.848 3.960 0.005 0.000 0.553 207 G HA3 -0.116 3.848 3.960 0.005 0.000 0.553 207 G C -0.703 174.247 174.900 0.082 0.000 1.439 207 G CA -0.033 45.123 45.100 0.093 0.000 0.879 207 G HN 0.461 nan 8.290 nan 0.000 0.545 208 D N -0.144 119.989 120.400 -0.446 0.000 2.380 208 D HA 0.562 5.205 4.640 0.005 0.000 0.230 208 D C 0.707 176.900 176.300 -0.179 0.000 1.154 208 D CA 0.085 53.820 54.000 -0.441 0.000 0.859 208 D CB 0.404 40.661 40.800 -0.904 0.000 1.045 208 D HN 0.344 nan 8.370 nan 0.000 0.495 209 S N 3.479 119.016 115.700 -0.273 0.000 2.661 209 S HA 0.164 4.637 4.470 0.005 0.000 0.245 209 S C 0.635 174.937 174.600 -0.496 0.000 1.117 209 S CA -0.402 57.358 58.200 -0.734 0.000 1.091 209 S CB 0.424 62.650 63.200 -1.624 0.000 0.887 209 S HN 0.461 nan 8.310 nan 0.000 0.491 210 L N 0.110 121.328 121.223 -0.008 0.000 2.953 210 L HA 0.299 4.642 4.340 0.005 0.000 0.258 210 L C 1.931 178.913 176.870 0.188 0.000 1.100 210 L CA 1.036 55.967 54.840 0.152 0.000 0.971 210 L CB -0.493 41.572 42.059 0.009 0.000 1.474 210 L HN 0.149 nan 8.230 nan 0.000 0.540 211 T N -0.036 114.642 114.554 0.206 0.000 2.699 211 T HA -0.253 4.100 4.350 0.005 0.000 0.268 211 T C 1.632 176.425 174.700 0.156 0.000 1.036 211 T CA 2.251 64.462 62.100 0.185 0.000 1.147 211 T CB -0.506 68.486 68.868 0.206 0.000 0.862 211 T HN 0.368 nan 8.240 nan 0.000 0.446 212 F N 1.556 121.506 119.950 -0.000 0.000 2.184 212 F HA -0.234 4.296 4.527 0.007 0.000 0.301 212 F C 2.118 177.828 175.800 -0.151 0.000 1.076 212 F CA 1.521 59.461 58.000 -0.099 0.000 1.295 212 F CB -0.207 38.687 39.000 -0.176 0.000 1.026 212 F HN 0.348 nan 8.300 nan 0.000 0.494 213 H N -0.688 118.502 119.070 0.199 0.000 2.539 213 H HA 0.090 4.649 4.556 0.005 0.000 0.269 213 H C 0.279 175.598 175.328 -0.015 0.000 0.980 213 H CA 0.044 56.172 56.048 0.133 0.000 1.152 213 H CB -0.644 29.288 29.762 0.283 0.000 1.407 213 H HN 0.198 nan 8.280 nan 0.000 0.564 214 N N 1.973 120.687 118.700 0.025 0.000 2.407 214 N HA -0.148 4.595 4.740 0.005 0.000 0.250 214 N C 0.587 176.074 175.510 -0.038 0.000 1.236 214 N CA 0.478 53.506 53.050 -0.036 0.000 0.879 214 N CB 0.220 38.697 38.487 -0.017 0.000 1.088 214 N HN 0.119 nan 8.380 nan 0.000 0.450 215 N N 0.290 118.959 118.700 -0.052 0.000 2.747 215 N HA -0.197 4.546 4.740 0.005 0.000 0.249 215 N C -1.495 174.037 175.510 0.037 0.000 1.107 215 N CA 0.744 53.785 53.050 -0.015 0.000 0.707 215 N CB -0.760 37.717 38.487 -0.017 0.000 1.054 215 N HN 0.573 nan 8.380 nan 0.000 0.555 216 Q N -0.159 119.697 119.800 0.092 0.000 2.274 216 Q HA 0.452 4.795 4.340 0.005 0.000 0.260 216 Q C 0.074 176.276 176.000 0.337 0.000 0.974 216 Q CA -0.450 55.473 55.803 0.200 0.000 0.876 216 Q CB 1.546 30.450 28.738 0.278 0.000 1.297 216 Q HN 0.259 nan 8.270 nan 0.000 0.446 217 S N 1.210 117.094 115.700 0.306 0.000 2.576 217 S HA 0.186 4.660 4.470 0.005 0.000 0.272 217 S C -0.087 174.796 174.600 0.472 0.000 1.352 217 S CA -0.324 58.106 58.200 0.384 0.000 1.021 217 S CB 0.179 63.538 63.200 0.265 0.000 0.887 217 S HN 0.435 nan 8.310 nan 0.000 0.542 218 F N 1.585 121.728 119.950 0.322 0.000 2.389 218 F HA 0.417 4.947 4.527 0.005 0.000 0.337 218 F C 0.464 176.414 175.800 0.251 0.000 1.112 218 F CA 0.157 58.142 58.000 -0.025 0.000 1.192 218 F CB 0.723 39.614 39.000 -0.181 0.000 1.185 218 F HN 0.386 nan 8.300 nan 0.000 0.552 219 S N 2.130 117.595 115.700 -0.390 0.000 2.536 219 S HA 0.614 5.087 4.470 0.005 0.000 0.287 219 S C -0.649 173.871 174.600 -0.133 0.000 1.101 219 S CA -0.679 57.535 58.200 0.023 0.000 0.950 219 S CB 1.781 65.080 63.200 0.165 0.000 1.056 219 S HN 0.811 nan 8.310 nan 0.000 0.481 220 T N -1.076 113.586 114.554 0.179 0.000 2.926 220 T HA 0.449 4.802 4.350 0.005 0.000 0.289 220 T C 1.132 175.889 174.700 0.094 0.000 1.054 220 T CA -1.039 61.120 62.100 0.100 0.000 1.015 220 T CB 1.219 70.229 68.868 0.237 0.000 1.167 220 T HN 0.601 nan 8.240 nan 0.000 0.526 221 K N 0.682 121.092 120.400 0.017 0.000 2.113 221 K HA -0.208 4.115 4.320 0.005 0.000 0.208 221 K C 1.112 177.714 176.600 0.003 0.000 1.047 221 K CA 2.222 58.503 56.287 -0.010 0.000 0.928 221 K CB -0.565 31.815 32.500 -0.200 0.000 0.716 221 K HN 0.740 nan 8.250 nan 0.000 0.446 222 D N -0.073 120.339 120.400 0.020 0.000 2.350 222 D HA -0.080 4.563 4.640 0.005 0.000 0.213 222 D C 0.155 176.464 176.300 0.015 0.000 1.031 222 D CA 0.234 54.247 54.000 0.022 0.000 0.861 222 D CB 0.187 41.006 40.800 0.031 0.000 0.926 222 D HN 0.366 nan 8.370 nan 0.000 0.520 223 Q N 0.961 120.786 119.800 0.042 0.000 2.695 223 Q HA 0.122 4.465 4.340 0.005 0.000 0.246 223 Q C -1.658 174.333 176.000 -0.015 0.000 0.961 223 Q CA -0.567 55.195 55.803 -0.068 0.000 0.708 223 Q CB 1.058 29.604 28.738 -0.321 0.000 1.282 223 Q HN -0.085 nan 8.270 nan 0.000 0.482 224 D N 2.557 122.948 120.400 -0.016 0.000 2.352 224 D HA 0.100 4.743 4.640 0.005 0.000 0.245 224 D C -0.292 176.017 176.300 0.015 0.000 1.224 224 D CA 0.123 54.136 54.000 0.022 0.000 0.879 224 D CB 0.675 41.483 40.800 0.013 0.000 1.057 224 D HN 0.453 nan 8.370 nan 0.000 0.491 225 N N 3.119 121.857 118.700 0.063 0.000 2.291 225 N HA 0.069 4.812 4.740 0.005 0.000 0.244 225 N C -0.442 175.140 175.510 0.119 0.000 1.216 225 N CA -0.348 52.744 53.050 0.070 0.000 0.879 225 N CB 0.533 39.073 38.487 0.088 0.000 1.167 225 N HN 0.540 nan 8.380 nan 0.000 0.515 226 D N -0.553 119.929 120.400 0.135 0.000 2.478 226 D HA 0.153 4.796 4.640 0.005 0.000 0.274 226 D C 0.915 177.289 176.300 0.123 0.000 1.234 226 D CA -0.469 53.637 54.000 0.177 0.000 1.069 226 D CB 0.825 41.762 40.800 0.229 0.000 1.113 226 D HN -0.126 nan 8.370 nan 0.000 0.571 227 L N -0.781 120.518 121.223 0.128 0.000 2.741 227 L HA 0.214 4.557 4.340 0.005 0.000 0.237 227 L C 0.635 177.553 176.870 0.079 0.000 1.178 227 L CA -0.257 54.633 54.840 0.084 0.000 0.973 227 L CB -0.657 41.438 42.059 0.060 0.000 1.255 227 L HN 0.424 nan 8.230 nan 0.000 0.498 228 N N 0.179 118.934 118.700 0.091 0.000 2.443 228 N HA 0.066 4.809 4.740 0.005 0.000 0.295 228 N C 1.155 176.695 175.510 0.050 0.000 1.076 228 N CA 0.161 53.258 53.050 0.080 0.000 0.919 228 N CB 2.022 40.571 38.487 0.103 0.000 1.176 228 N HN 0.022 nan 8.380 nan 0.000 0.487 229 T N -0.302 114.275 114.554 0.038 0.000 2.929 229 T HA 0.034 4.387 4.350 0.005 0.000 0.271 229 T C 1.118 175.825 174.700 0.012 0.000 1.085 229 T CA 0.737 62.850 62.100 0.022 0.000 1.125 229 T CB -0.139 68.738 68.868 0.016 0.000 0.874 229 T HN 0.494 nan 8.240 nan 0.000 0.494 230 G N 0.633 109.440 108.800 0.011 0.000 2.736 230 G HA2 0.451 4.414 3.960 0.005 0.000 0.229 230 G HA3 0.451 4.414 3.960 0.005 0.000 0.229 230 G C -0.854 174.042 174.900 -0.007 0.000 1.380 230 G CA -0.822 44.273 45.100 -0.008 0.000 1.040 230 G HN 0.275 nan 8.290 nan 0.000 0.568 231 N N -0.305 118.375 118.700 -0.033 0.000 2.609 231 N HA 0.140 4.883 4.740 0.005 0.000 0.234 231 N C 1.199 176.654 175.510 -0.091 0.000 1.001 231 N CA -0.533 52.496 53.050 -0.036 0.000 0.926 231 N CB 0.740 39.213 38.487 -0.023 0.000 1.130 231 N HN 0.288 nan 8.380 nan 0.000 0.510 232 c N 1.970 120.506 118.600 -0.107 0.000 2.413 232 c HA -0.138 4.435 4.570 0.005 0.000 0.276 232 c C 2.610 176.428 174.090 -0.455 0.000 1.248 232 c CA 1.243 57.424 56.329 -0.247 0.000 1.742 232 c CB -1.261 41.011 42.510 -0.396 0.000 2.017 232 c HN 0.825 nan 8.230 nan 0.000 0.481 233 A N 0.158 122.785 122.820 -0.321 0.000 1.933 233 A HA -0.069 4.254 4.320 0.005 0.000 0.218 233 A C 2.281 179.938 177.584 0.122 0.000 1.175 233 A CA 2.092 54.123 52.037 -0.010 0.000 0.628 233 A CB -0.582 18.527 19.000 0.181 0.000 0.814 233 A HN 0.393 nan 8.150 nan 0.000 0.444 234 V N -0.288 119.658 119.914 0.053 0.000 2.323 234 V HA -0.259 3.864 4.120 0.005 0.000 0.244 234 V C 2.602 178.620 176.094 -0.128 0.000 1.041 234 V CA 2.060 64.404 62.300 0.073 0.000 1.025 234 V CB -0.688 31.162 31.823 0.044 0.000 0.656 234 V HN 0.556 nan 8.190 nan 0.000 0.451 235 M N -0.959 118.465 119.600 -0.292 0.000 2.159 235 M HA -0.119 4.364 4.480 0.005 0.000 0.263 235 M C 1.384 177.199 176.300 -0.808 0.000 1.063 235 M CA 2.097 57.026 55.300 -0.619 0.000 1.110 235 M CB -0.167 31.889 32.600 -0.907 0.000 1.374 235 M HN 0.353 nan 8.290 nan 0.000 0.411 236 F N -0.402 119.485 119.950 -0.104 0.000 2.683 236 F HA 0.227 4.756 4.527 0.004 0.000 0.306 236 F C 0.307 176.070 175.800 -0.063 0.000 1.102 236 F CA -0.488 57.471 58.000 -0.067 0.000 1.244 236 F CB -0.223 38.786 39.000 0.015 0.000 1.029 236 F HN 0.093 nan 8.300 nan 0.000 0.545 237 Q N 0.510 120.302 119.800 -0.014 0.000 2.439 237 Q HA -0.166 4.177 4.340 0.005 0.000 0.325 237 Q C 0.481 176.548 176.000 0.111 0.000 1.372 237 Q CA 0.624 56.317 55.803 -0.184 0.000 0.909 237 Q CB -1.820 26.679 28.738 -0.398 0.000 1.167 237 Q HN 0.656 nan 8.270 nan 0.000 0.418 238 G N -0.934 108.074 108.800 0.346 0.000 2.871 238 G HA2 0.868 4.831 3.960 0.005 0.000 0.282 238 G HA3 0.868 4.831 3.960 0.005 0.000 0.282 238 G C -1.790 173.287 174.900 0.294 0.000 1.212 238 G CA -0.107 45.201 45.100 0.347 0.000 0.812 238 G HN 0.675 nan 8.290 nan 0.000 0.547 239 A N -1.109 121.723 122.820 0.020 0.000 2.491 239 A HA 0.722 5.046 4.320 0.005 0.000 0.293 239 A C -1.521 175.594 177.584 -0.782 0.000 1.047 239 A CA -0.307 51.448 52.037 -0.471 0.000 0.735 239 A CB 0.844 19.213 19.000 -1.051 0.000 1.281 239 A HN 1.200 nan 8.150 nan 0.000 0.398 240 W N 2.347 122.616 121.300 -1.719 0.000 2.881 240 W HA 0.331 4.996 4.660 0.008 0.000 0.380 240 W C -1.331 174.359 176.519 -1.382 0.000 1.170 240 W CA -0.713 55.674 57.345 -1.597 0.000 1.171 240 W CB 0.818 29.350 29.460 -1.547 0.000 1.464 240 W HN 0.733 nan 8.180 nan 0.000 0.574 241 W N 3.947 124.805 121.300 -0.736 0.000 1.496 241 W HA 0.149 4.812 4.660 0.004 0.000 0.422 241 W C -0.675 175.948 176.519 0.173 0.000 0.638 241 W CA -0.284 56.928 57.345 -0.222 0.000 2.105 241 W CB -1.091 28.267 29.460 -0.169 0.000 1.639 241 W HN 0.030 nan 8.180 nan 0.000 0.304 242 Y N 1.421 121.957 120.300 0.394 0.000 2.597 242 Y HA -0.069 4.484 4.550 0.004 0.000 0.336 242 Y C 1.440 177.578 175.900 0.397 0.000 1.216 242 Y CA 0.786 59.194 58.100 0.512 0.000 1.463 242 Y CB 0.866 39.525 38.460 0.333 0.000 1.303 242 Y HN 0.131 nan 8.280 nan 0.000 0.576 243 K N 1.434 122.173 120.400 0.565 0.000 3.038 243 K HA 0.143 4.466 4.320 0.005 0.000 0.232 243 K C -0.166 176.590 176.600 0.260 0.000 1.124 243 K CA 0.447 56.882 56.287 0.246 0.000 1.232 243 K CB 0.385 32.812 32.500 -0.122 0.000 1.767 243 K HN 0.776 nan 8.250 nan 0.000 0.463 244 N N 0.174 119.046 118.700 0.287 0.000 2.639 244 N HA 0.146 4.889 4.740 0.005 0.000 0.265 244 N C -0.543 175.122 175.510 0.258 0.000 1.689 244 N CA -0.431 52.764 53.050 0.242 0.000 0.813 244 N CB 0.069 38.647 38.487 0.152 0.000 1.353 244 N HN 0.263 nan 8.380 nan 0.000 0.510 245 c N -0.386 118.356 118.600 0.237 0.000 2.485 245 c HA 0.351 4.924 4.570 0.005 0.000 0.445 245 c C 0.285 174.712 174.090 0.561 0.000 1.404 245 c CA 0.293 56.819 56.329 0.328 0.000 2.577 245 c CB -0.261 42.398 42.510 0.248 0.000 2.780 245 c HN 0.813 nan 8.230 nan 0.000 0.574 246 H N -0.956 118.216 119.070 0.170 0.000 3.042 246 H HA 0.280 4.839 4.556 0.004 0.000 0.346 246 H C -0.501 174.734 175.328 -0.155 0.000 1.294 246 H CA 0.394 56.601 56.048 0.265 0.000 1.141 246 H CB 0.987 30.976 29.762 0.378 0.000 1.872 246 H HN 0.112 nan 8.280 nan 0.000 0.541 247 T N -0.705 113.910 114.554 0.102 0.000 3.003 247 T HA 0.235 4.588 4.350 0.005 0.000 0.261 247 T C 0.235 174.957 174.700 0.037 0.000 1.003 247 T CA 0.396 62.450 62.100 -0.075 0.000 0.917 247 T CB -0.160 68.425 68.868 -0.472 0.000 1.084 247 T HN 0.648 nan 8.240 nan 0.000 0.522 248 S N 0.925 116.721 115.700 0.159 0.000 2.549 248 S HA 0.730 5.203 4.470 0.005 0.000 0.280 248 S C -0.938 173.070 174.600 -0.986 0.000 1.109 248 S CA -0.841 57.181 58.200 -0.296 0.000 0.905 248 S CB 1.894 64.894 63.200 -0.333 0.000 1.081 248 S HN 0.112 nan 8.310 nan 0.000 0.477 249 N N 0.878 118.928 118.700 -1.084 0.000 2.639 249 N HA 0.254 4.997 4.740 0.005 0.000 0.265 249 N C -0.316 174.676 175.510 -0.864 0.000 1.689 249 N CA -0.202 52.062 53.050 -1.310 0.000 0.813 249 N CB 0.055 37.886 38.487 -1.092 0.000 1.353 249 N HN 0.461 nan 8.380 nan 0.000 0.510 250 L N 0.147 120.732 121.223 -1.064 0.000 2.376 250 L HA 0.203 4.546 4.340 0.005 0.000 0.219 250 L C 1.005 177.768 176.870 -0.178 0.000 1.133 250 L CA 0.970 55.587 54.840 -0.371 0.000 0.816 250 L CB -0.398 41.628 42.059 -0.055 0.000 0.933 250 L HN 0.355 nan 8.230 nan 0.000 0.449 251 N N -0.317 118.296 118.700 -0.145 0.000 2.313 251 N HA 0.106 4.849 4.740 0.005 0.000 0.207 251 N C 0.922 176.487 175.510 0.092 0.000 1.141 251 N CA 0.337 53.452 53.050 0.108 0.000 0.830 251 N CB 0.219 38.924 38.487 0.364 0.000 1.008 251 N HN 0.228 nan 8.380 nan 0.000 0.481 252 G N -0.011 108.752 108.800 -0.062 0.000 2.553 252 G HA2 0.197 4.160 3.960 0.005 0.000 0.278 252 G HA3 0.197 4.160 3.960 0.005 0.000 0.278 252 G C 0.263 175.170 174.900 0.012 0.000 1.349 252 G CA -0.514 44.574 45.100 -0.020 0.000 1.037 252 G HN 0.094 nan 8.290 nan 0.000 0.508 253 R N -1.187 119.299 120.500 -0.024 0.000 2.539 253 R HA 0.059 4.402 4.340 0.005 0.000 0.275 253 R C -0.970 175.328 176.300 -0.004 0.000 1.077 253 R CA -0.317 55.784 56.100 0.002 0.000 1.097 253 R CB 0.848 31.108 30.300 -0.067 0.000 1.018 253 R HN 0.521 nan 8.270 nan 0.000 0.483 254 Y N 3.599 123.877 120.300 -0.036 0.000 2.594 254 Y HA 0.059 4.609 4.550 0.001 0.000 0.344 254 Y C 0.784 176.661 175.900 -0.037 0.000 1.185 254 Y CA 0.181 58.270 58.100 -0.017 0.000 1.565 254 Y CB -0.121 38.355 38.460 0.026 0.000 1.415 254 Y HN 0.500 nan 8.280 nan 0.000 0.488 255 L N 3.938 125.044 121.223 -0.194 0.000 2.607 255 L HA 0.208 4.551 4.340 0.005 0.000 0.228 255 L C 0.381 177.113 176.870 -0.230 0.000 1.123 255 L CA 0.017 54.744 54.840 -0.188 0.000 0.890 255 L CB -0.145 41.716 42.059 -0.330 0.000 1.103 255 L HN 0.520 nan 8.230 nan 0.000 0.468 256 R N 0.845 121.130 120.500 -0.358 0.000 2.855 256 R HA -0.139 4.204 4.340 0.005 0.000 0.288 256 R C 0.758 176.585 176.300 -0.789 0.000 0.942 256 R CA 0.214 55.954 56.100 -0.600 0.000 0.705 256 R CB -1.941 28.092 30.300 -0.444 0.000 1.791 256 R HN 0.579 nan 8.270 nan 0.000 0.478 257 G N 0.409 108.707 108.800 -0.836 0.000 2.528 257 G HA2 -0.374 3.589 3.960 0.005 0.000 0.262 257 G HA3 -0.374 3.589 3.960 0.005 0.000 0.262 257 G C -0.044 174.358 174.900 -0.831 0.000 1.200 257 G CA -0.006 44.411 45.100 -1.138 0.000 0.951 257 G HN 0.496 nan 8.290 nan 0.000 0.566 258 T N 1.969 116.291 114.554 -0.387 0.000 2.928 258 T HA 0.507 4.860 4.350 0.005 0.000 0.305 258 T C 0.246 174.885 174.700 -0.101 0.000 1.035 258 T CA 1.538 63.549 62.100 -0.149 0.000 1.145 258 T CB 0.191 69.052 68.868 -0.012 0.000 0.963 258 T HN 1.123 nan 8.240 nan 0.000 0.545 259 H N -0.938 118.084 119.070 -0.081 0.000 2.851 259 H HA 0.635 5.192 4.556 0.002 0.000 0.372 259 H C 0.940 176.271 175.328 0.005 0.000 1.158 259 H CA -1.008 55.007 56.048 -0.055 0.000 1.159 259 H CB 1.071 30.788 29.762 -0.076 0.000 1.757 259 H HN 0.487 nan 8.280 nan 0.000 0.546 260 G N 1.090 109.966 108.800 0.126 0.000 2.430 260 G HA2 -0.065 3.899 3.960 0.005 0.000 0.216 260 G HA3 -0.065 3.899 3.960 0.005 0.000 0.216 260 G C 0.324 175.323 174.900 0.165 0.000 1.146 260 G CA 0.331 45.489 45.100 0.097 0.000 0.793 260 G HN 0.854 nan 8.290 nan 0.000 0.537 261 S N -0.234 115.597 115.700 0.220 0.000 2.572 261 S HA 0.357 4.830 4.470 0.005 0.000 0.279 261 S C -0.436 174.384 174.600 0.367 0.000 1.341 261 S CA -0.740 57.592 58.200 0.221 0.000 1.043 261 S CB 1.011 64.275 63.200 0.107 0.000 0.887 261 S HN 0.150 nan 8.310 nan 0.000 0.516 262 F N 3.214 123.249 119.950 0.142 0.000 2.413 262 F HA 0.501 5.030 4.527 0.004 0.000 0.359 262 F C 1.025 176.980 175.800 0.259 0.000 1.122 262 F CA -0.361 57.733 58.000 0.157 0.000 1.160 262 F CB -0.206 38.838 39.000 0.073 0.000 1.146 262 F HN 1.156 nan 8.300 nan 0.000 0.514 263 A N 4.310 126.968 122.820 -0.271 0.000 2.798 263 A HA -0.333 3.990 4.320 0.005 0.000 0.282 263 A C 0.858 178.526 177.584 0.139 0.000 1.464 263 A CA 1.355 53.231 52.037 -0.269 0.000 0.844 263 A CB -2.607 15.633 19.000 -1.266 0.000 1.006 263 A HN 0.930 nan 8.150 nan 0.000 0.577 264 N N -0.271 118.500 118.700 0.118 0.000 2.238 264 N HA 0.354 5.097 4.740 0.005 0.000 0.222 264 N C 0.570 175.996 175.510 -0.142 0.000 1.133 264 N CA 0.782 53.858 53.050 0.043 0.000 0.854 264 N CB -0.150 38.331 38.487 -0.012 0.000 1.041 264 N HN 0.762 nan 8.380 nan 0.000 0.510 265 G N 0.207 108.885 108.800 -0.203 0.000 2.795 265 G HA2 0.542 4.505 3.960 0.005 0.000 0.267 265 G HA3 0.542 4.505 3.960 0.005 0.000 0.267 265 G C -0.332 174.514 174.900 -0.091 0.000 1.362 265 G CA -0.911 44.036 45.100 -0.255 0.000 1.048 265 G HN 0.187 nan 8.290 nan 0.000 0.547 266 I N 2.294 122.824 120.570 -0.066 0.000 2.352 266 I HA 0.100 4.273 4.170 0.005 0.000 0.303 266 I C -0.486 175.725 176.117 0.158 0.000 1.194 266 I CA -0.224 61.069 61.300 -0.011 0.000 1.518 266 I CB -0.664 37.325 38.000 -0.018 0.000 1.489 266 I HN 0.112 nan 8.210 nan 0.000 0.702 267 N N 5.495 124.260 118.700 0.109 0.000 2.361 267 N HA 0.343 5.086 4.740 0.005 0.000 0.302 267 N C -1.307 174.376 175.510 0.287 0.000 1.074 267 N CA -0.468 52.720 53.050 0.230 0.000 0.850 267 N CB 2.546 41.158 38.487 0.208 0.000 1.228 267 N HN 0.506 nan 8.380 nan 0.000 0.491 268 W N 3.729 125.140 121.300 0.184 0.000 2.543 268 W HA 0.211 4.874 4.660 0.004 0.000 0.318 268 W C 0.931 177.453 176.519 0.004 0.000 1.002 268 W CA -0.632 56.774 57.345 0.101 0.000 1.302 268 W CB 1.099 30.640 29.460 0.135 0.000 1.299 268 W HN 0.686 nan 8.180 nan 0.000 0.424 269 K N 2.004 122.253 120.400 -0.251 0.000 2.015 269 K HA -0.255 4.069 4.320 0.005 0.000 0.216 269 K C 1.796 178.266 176.600 -0.217 0.000 1.052 269 K CA 2.906 58.927 56.287 -0.443 0.000 0.937 269 K CB -0.273 31.800 32.500 -0.711 0.000 0.719 269 K HN 0.411 nan 8.250 nan 0.000 0.446 270 S N -0.838 114.773 115.700 -0.150 0.000 2.507 270 S HA -0.020 4.453 4.470 0.005 0.000 0.235 270 S C 1.712 176.409 174.600 0.162 0.000 0.988 270 S CA 0.643 58.840 58.200 -0.006 0.000 0.944 270 S CB -0.091 63.104 63.200 -0.010 0.000 0.762 270 S HN 0.512 nan 8.310 nan 0.000 0.526 271 G N 1.767 110.784 108.800 0.361 0.000 2.655 271 G HA2 0.166 4.129 3.960 0.005 0.000 0.217 271 G HA3 0.166 4.129 3.960 0.005 0.000 0.217 271 G C 1.186 176.178 174.900 0.153 0.000 1.279 271 G CA -0.113 45.188 45.100 0.335 0.000 0.870 271 G HN 0.415 nan 8.290 nan 0.000 0.560 272 K N 0.522 120.998 120.400 0.127 0.000 2.413 272 K HA 0.334 4.657 4.320 0.005 0.000 0.204 272 K C 0.841 177.398 176.600 -0.071 0.000 1.041 272 K CA 0.486 56.703 56.287 -0.117 0.000 1.082 272 K CB 1.610 33.845 32.500 -0.442 0.000 0.871 272 K HN 0.613 nan 8.250 nan 0.000 0.535 273 G N 1.080 109.854 108.800 -0.043 0.000 2.725 273 G HA2 -0.309 3.654 3.960 0.005 0.000 0.220 273 G HA3 -0.309 3.654 3.960 0.005 0.000 0.220 273 G C -0.091 174.763 174.900 -0.076 0.000 1.357 273 G CA -0.482 44.539 45.100 -0.132 0.000 0.866 273 G HN 0.136 nan 8.290 nan 0.000 0.548 274 Y N 1.119 121.401 120.300 -0.029 0.000 2.529 274 Y HA 0.223 4.776 4.550 0.004 0.000 0.290 274 Y C 2.231 178.061 175.900 -0.115 0.000 1.177 274 Y CA 0.803 58.846 58.100 -0.096 0.000 1.305 274 Y CB 0.303 38.666 38.460 -0.162 0.000 1.047 274 Y HN 0.429 nan 8.280 nan 0.000 0.522 275 N N -1.202 117.462 118.700 -0.060 0.000 2.377 275 N HA 0.013 4.756 4.740 0.005 0.000 0.259 275 N C -1.350 173.794 175.510 -0.610 0.000 1.332 275 N CA 0.115 52.861 53.050 -0.508 0.000 0.877 275 N CB 0.730 39.094 38.487 -0.205 0.000 1.299 275 N HN 0.161 nan 8.380 nan 0.000 0.501 276 Y N 0.649 120.715 120.300 -0.391 0.000 2.386 276 Y HA 0.318 4.867 4.550 -0.002 0.000 0.334 276 Y C -0.945 174.911 175.900 -0.072 0.000 1.002 276 Y CA -0.672 57.290 58.100 -0.230 0.000 1.068 276 Y CB 1.693 40.000 38.460 -0.255 0.000 1.203 276 Y HN -0.209 nan 8.280 nan 0.000 0.443 277 S N 5.952 121.424 115.700 -0.379 0.000 2.498 277 S HA 0.431 4.904 4.470 0.005 0.000 0.324 277 S C -1.097 173.330 174.600 -0.288 0.000 1.071 277 S CA -0.387 57.694 58.200 -0.198 0.000 1.113 277 S CB -0.034 63.055 63.200 -0.187 0.000 0.976 277 S HN 0.572 nan 8.310 nan 0.000 0.462 278 Y N 3.160 123.438 120.300 -0.036 0.000 2.652 278 Y HA 0.048 4.603 4.550 0.008 0.000 0.344 278 Y C 1.801 177.542 175.900 -0.265 0.000 1.254 278 Y CA 0.448 58.530 58.100 -0.030 0.000 1.480 278 Y CB 0.553 38.981 38.460 -0.054 0.000 1.345 278 Y HN 0.677 nan 8.280 nan 0.000 0.617 279 K N 0.502 120.671 120.400 -0.384 0.000 2.062 279 K HA 0.041 4.364 4.320 0.005 0.000 0.205 279 K C -0.484 175.998 176.600 -0.197 0.000 1.051 279 K CA 1.009 56.812 56.287 -0.805 0.000 0.941 279 K CB 0.123 31.748 32.500 -1.458 0.000 0.719 279 K HN 0.420 nan 8.250 nan 0.000 0.440 280 V N 0.580 120.394 119.914 -0.168 0.000 2.656 280 V HA 0.290 4.413 4.120 0.005 0.000 0.307 280 V C -1.040 174.956 176.094 -0.164 0.000 1.051 280 V CA -0.873 61.351 62.300 -0.127 0.000 0.893 280 V CB 1.637 33.345 31.823 -0.191 0.000 0.999 280 V HN 0.207 nan 8.190 nan 0.000 0.426 281 S N 3.845 119.454 115.700 -0.150 0.000 2.571 281 S HA 0.702 5.175 4.470 0.005 0.000 0.284 281 S C -1.214 173.259 174.600 -0.212 0.000 1.128 281 S CA -0.543 57.532 58.200 -0.208 0.000 0.970 281 S CB 1.544 64.651 63.200 -0.156 0.000 1.039 281 S HN 0.807 nan 8.310 nan 0.000 0.485 282 E N 3.492 123.538 120.200 -0.256 0.000 2.290 282 E HA 0.414 4.767 4.350 0.005 0.000 0.274 282 E C -1.213 175.168 176.600 -0.364 0.000 0.889 282 E CA -0.459 55.763 56.400 -0.295 0.000 0.760 282 E CB 2.178 31.719 29.700 -0.264 0.000 1.206 282 E HN 0.621 nan 8.360 nan 0.000 0.419 283 M N 3.170 122.467 119.600 -0.505 0.000 2.383 283 M HA 0.469 4.952 4.480 0.005 0.000 0.325 283 M C -0.643 175.100 176.300 -0.928 0.000 1.092 283 M CA -0.615 54.257 55.300 -0.714 0.000 0.961 283 M CB 1.684 33.774 32.600 -0.850 0.000 1.672 283 M HN 0.356 nan 8.290 nan 0.000 0.438 284 K N 1.172 121.231 120.400 -0.570 0.000 2.556 284 K HA 0.842 5.165 4.320 0.005 0.000 0.274 284 K C -1.428 175.262 176.600 0.149 0.000 0.966 284 K CA -1.055 55.107 56.287 -0.207 0.000 0.865 284 K CB 2.132 34.513 32.500 -0.199 0.000 1.444 284 K HN 0.542 nan 8.250 nan 0.000 0.433 285 V N -1.829 118.329 119.914 0.406 0.000 3.040 285 V HA 0.781 4.904 4.120 0.005 0.000 0.312 285 V C -0.942 175.388 176.094 0.394 0.000 1.115 285 V CA -0.969 61.611 62.300 0.466 0.000 0.998 285 V CB 1.881 33.908 31.823 0.341 0.000 1.042 285 V HN 0.990 nan 8.190 nan 0.000 0.433 286 R N 2.319 122.914 120.500 0.159 0.000 2.626 286 R HA 0.601 4.944 4.340 0.005 0.000 0.274 286 R C -3.162 173.060 176.300 -0.129 0.000 1.031 286 R CA -1.833 54.139 56.100 -0.213 0.000 0.898 286 R CB 2.931 32.657 30.300 -0.957 0.000 1.222 286 R HN 0.614 nan 8.270 nan 0.000 0.455 287 P HA 0.066 nan 4.420 nan 0.000 0.263 287 P C -0.980 176.262 177.300 -0.096 0.000 1.195 287 P CA 0.190 63.244 63.100 -0.076 0.000 0.762 287 P CB 1.149 32.802 31.700 -0.078 0.000 0.799 288 A N 0.000 122.794 122.820 -0.043 0.000 2.254 288 A HA 0.000 4.323 4.320 0.005 0.000 0.244 288 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 288 A CB 0.000 19.004 19.000 0.006 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486