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 1qia_1_D DATA FIRST_RESID 89 DATA SEQUENCE IPKWRKTHLT YRIVNYTPDL PKDAVDSAVE KALKVWEEVT PLTFSRLYEG DATA SEQUENCE EADIMISFAV REHGDFYPFD GPGNVLAHAY APGPGINGDA HFDDDEQWTK DATA SEQUENCE DTTGTNLFLV AAHEIGHSLG LFHSANTEAL MYPLYHSLTD LTRFRLSQDD DATA SEQUENCE INGIQSLYGP PP 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 89 I HA 0.000 nan 4.170 nan 0.000 0.288 89 I C 0.000 176.094 176.117 -0.039 0.000 1.063 89 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 89 I CB 0.000 37.975 38.000 -0.042 0.000 1.214 90 P HA 0.649 nan 4.420 nan 0.000 0.282 90 P C -0.719 176.485 177.300 -0.159 0.000 1.274 90 P CA 0.092 63.130 63.100 -0.103 0.000 0.770 90 P CB 1.038 32.673 31.700 -0.109 0.000 0.867 91 K N 1.375 121.667 120.400 -0.180 0.000 2.555 91 K HA 0.447 4.769 4.320 0.003 0.000 0.279 91 K C -1.231 175.313 176.600 -0.093 0.000 0.986 91 K CA -1.094 55.102 56.287 -0.152 0.000 0.880 91 K CB 0.789 33.181 32.500 -0.180 0.000 1.474 91 K HN 0.184 nan 8.250 nan 0.000 0.433 92 W N 1.091 122.499 121.300 0.179 0.000 2.170 92 W HA 0.245 4.906 4.660 0.002 0.000 0.336 92 W C 1.129 177.726 176.519 0.130 0.000 1.283 92 W CA -0.574 56.853 57.345 0.136 0.000 1.224 92 W CB 0.497 30.027 29.460 0.116 0.000 1.132 92 W HN 0.384 nan 8.180 nan 0.000 0.571 93 R N 1.687 122.387 120.500 0.334 0.000 2.393 93 R HA 0.091 4.432 4.340 0.003 0.000 0.244 93 R C -0.288 176.115 176.300 0.173 0.000 0.920 93 R CA 0.077 56.297 56.100 0.198 0.000 1.076 93 R CB -0.434 29.942 30.300 0.127 0.000 1.119 93 R HN 0.542 nan 8.270 nan 0.000 0.524 94 K N -1.328 119.188 120.400 0.194 0.000 2.477 94 K HA 0.329 4.651 4.320 0.003 0.000 0.255 94 K C 0.202 176.825 176.600 0.039 0.000 0.952 94 K CA -0.661 55.684 56.287 0.095 0.000 0.826 94 K CB 1.619 34.156 32.500 0.061 0.000 1.331 94 K HN -0.171 nan 8.250 nan 0.000 0.437 95 T N -2.468 112.083 114.554 -0.005 0.000 3.122 95 T HA 0.033 4.384 4.350 0.003 0.000 0.250 95 T C 0.140 174.717 174.700 -0.205 0.000 1.067 95 T CA 0.039 62.080 62.100 -0.098 0.000 0.966 95 T CB -0.441 68.403 68.868 -0.039 0.000 1.002 95 T HN 0.658 nan 8.240 nan 0.000 0.542 96 H N 0.587 119.494 119.070 -0.272 0.000 2.609 96 H HA 0.595 5.153 4.556 0.003 0.000 0.344 96 H C -1.518 173.597 175.328 -0.355 0.000 1.040 96 H CA -0.827 55.026 56.048 -0.326 0.000 1.216 96 H CB 1.181 30.828 29.762 -0.190 0.000 1.529 96 H HN 0.193 nan 8.280 nan 0.000 0.519 97 L N 4.047 124.737 121.223 -0.888 0.000 2.362 97 L HA 0.354 4.695 4.340 0.003 0.000 0.271 97 L C 0.519 177.178 176.870 -0.352 0.000 1.002 97 L CA -0.967 53.517 54.840 -0.592 0.000 0.818 97 L CB 2.239 43.922 42.059 -0.627 0.000 1.298 97 L HN 0.633 nan 8.230 nan 0.000 0.420 98 T N -1.397 113.055 114.554 -0.170 0.000 2.943 98 T HA 0.681 5.033 4.350 0.003 0.000 0.284 98 T C -0.742 173.987 174.700 0.049 0.000 1.015 98 T CA -0.559 61.511 62.100 -0.050 0.000 1.042 98 T CB 1.566 70.402 68.868 -0.054 0.000 1.055 98 T HN 0.518 nan 8.240 nan 0.000 0.500 99 Y N -0.915 119.339 120.300 -0.076 0.000 2.588 99 Y HA 0.812 5.364 4.550 0.003 0.000 0.343 99 Y C -0.803 175.030 175.900 -0.112 0.000 1.065 99 Y CA -1.560 56.490 58.100 -0.084 0.000 1.038 99 Y CB 1.799 40.201 38.460 -0.096 0.000 1.297 99 Y HN 0.977 nan 8.280 nan 0.000 0.467 100 R N 3.138 123.637 120.500 -0.002 0.000 2.548 100 R HA 0.566 4.908 4.340 0.003 0.000 0.280 100 R C -2.098 174.201 176.300 -0.002 0.000 1.061 100 R CA -0.727 55.305 56.100 -0.113 0.000 0.915 100 R CB 1.587 31.825 30.300 -0.103 0.000 1.210 100 R HN 0.972 nan 8.270 nan 0.000 0.442 101 I N 5.870 126.416 120.570 -0.040 0.000 2.269 101 I HA 0.076 4.248 4.170 0.003 0.000 0.293 101 I C 1.457 177.530 176.117 -0.073 0.000 1.106 101 I CA -0.374 60.869 61.300 -0.095 0.000 1.248 101 I CB 1.506 39.380 38.000 -0.211 0.000 1.444 101 I HN 0.539 nan 8.210 nan 0.000 0.497 102 V N 5.450 125.350 119.914 -0.023 0.000 2.255 102 V HA -0.215 3.907 4.120 0.003 0.000 0.247 102 V C 0.943 177.079 176.094 0.070 0.000 1.051 102 V CA 1.695 64.016 62.300 0.035 0.000 1.018 102 V CB -0.873 30.979 31.823 0.049 0.000 0.641 102 V HN 0.973 nan 8.190 nan 0.000 0.445 103 N N -2.045 116.684 118.700 0.049 0.000 2.774 103 N HA 0.314 5.056 4.740 0.003 0.000 0.264 103 N C -1.685 173.858 175.510 0.056 0.000 1.415 103 N CA -0.742 52.393 53.050 0.142 0.000 0.815 103 N CB 1.737 40.321 38.487 0.162 0.000 1.514 103 N HN 0.115 nan 8.380 nan 0.000 0.523 104 Y N -1.133 119.208 120.300 0.069 0.000 2.499 104 Y HA 0.468 5.020 4.550 0.003 0.000 0.347 104 Y C 0.612 176.273 175.900 -0.399 0.000 0.987 104 Y CA -0.701 57.317 58.100 -0.136 0.000 1.044 104 Y CB 2.187 40.584 38.460 -0.104 0.000 1.245 104 Y HN 0.584 nan 8.280 nan 0.000 0.461 105 T N 2.997 117.071 114.554 -0.800 0.000 2.856 105 T HA 0.260 4.612 4.350 0.003 0.000 0.292 105 T C -2.048 172.492 174.700 -0.267 0.000 0.980 105 T CA -1.924 59.766 62.100 -0.683 0.000 1.091 105 T CB 0.830 69.056 68.868 -1.070 0.000 0.936 105 T HN 0.404 nan 8.240 nan 0.000 0.503 106 P HA 0.116 nan 4.420 nan 0.000 0.245 106 P C 0.554 177.825 177.300 -0.049 0.000 1.212 106 P CA 0.233 63.294 63.100 -0.067 0.000 0.774 106 P CB 0.203 31.881 31.700 -0.035 0.000 0.999 107 D N -0.219 120.153 120.400 -0.047 0.000 2.178 107 D HA -0.040 4.602 4.640 0.003 0.000 0.201 107 D C 1.038 177.338 176.300 0.001 0.000 0.980 107 D CA 1.078 55.079 54.000 0.001 0.000 0.842 107 D CB -0.108 40.736 40.800 0.074 0.000 0.948 107 D HN 0.274 nan 8.370 nan 0.000 0.472 108 L N -3.665 117.545 121.223 -0.022 0.000 2.409 108 L HA 0.649 4.991 4.340 0.003 0.000 0.255 108 L C -2.859 173.996 176.870 -0.025 0.000 1.027 108 L CA -2.471 52.363 54.840 -0.010 0.000 0.834 108 L CB 1.384 43.450 42.059 0.013 0.000 1.426 108 L HN -0.448 nan 8.230 nan 0.000 0.411 109 P HA 0.155 nan 4.420 nan 0.000 0.269 109 P C -0.118 177.164 177.300 -0.030 0.000 1.209 109 P CA -0.416 62.663 63.100 -0.035 0.000 0.776 109 P CB 0.572 32.257 31.700 -0.026 0.000 0.876 110 K N 1.542 121.891 120.400 -0.085 0.000 2.044 110 K HA -0.182 4.140 4.320 0.003 0.000 0.210 110 K C 1.267 177.878 176.600 0.019 0.000 1.049 110 K CA 1.768 57.980 56.287 -0.126 0.000 0.927 110 K CB -0.900 31.360 32.500 -0.399 0.000 0.713 110 K HN 0.488 nan 8.250 nan 0.000 0.443 111 D N 0.352 120.749 120.400 -0.005 0.000 2.310 111 D HA -0.037 4.605 4.640 0.003 0.000 0.212 111 D C 1.581 177.906 176.300 0.040 0.000 0.965 111 D CA 0.790 54.810 54.000 0.034 0.000 0.879 111 D CB 0.200 41.008 40.800 0.012 0.000 0.921 111 D HN 0.197 nan 8.370 nan 0.000 0.510 112 A N 0.250 123.087 122.820 0.029 0.000 1.968 112 A HA -0.076 4.246 4.320 0.003 0.000 0.217 112 A C 2.459 180.064 177.584 0.035 0.000 1.169 112 A CA 0.664 52.714 52.037 0.021 0.000 0.638 112 A CB -0.351 18.657 19.000 0.013 0.000 0.812 112 A HN 0.123 nan 8.150 nan 0.000 0.446 113 V N 0.590 120.548 119.914 0.073 0.000 2.379 113 V HA -0.198 3.924 4.120 0.003 0.000 0.245 113 V C 2.095 178.232 176.094 0.071 0.000 1.044 113 V CA 2.136 64.480 62.300 0.072 0.000 1.036 113 V CB -0.745 31.169 31.823 0.153 0.000 0.664 113 V HN 0.468 nan 8.190 nan 0.000 0.453 114 D N -0.183 120.303 120.400 0.144 0.000 2.117 114 D HA -0.156 4.486 4.640 0.003 0.000 0.197 114 D C 2.406 178.739 176.300 0.055 0.000 0.987 114 D CA 1.787 55.863 54.000 0.127 0.000 0.829 114 D CB -0.321 40.579 40.800 0.167 0.000 0.961 114 D HN 0.394 nan 8.370 nan 0.000 0.460 115 S N 0.067 115.787 115.700 0.034 0.000 2.359 115 S HA -0.173 4.299 4.470 0.003 0.000 0.224 115 S C 2.052 176.633 174.600 -0.032 0.000 1.035 115 S CA 1.661 59.857 58.200 -0.007 0.000 1.018 115 S CB -0.235 62.953 63.200 -0.021 0.000 0.876 115 S HN 0.261 nan 8.310 nan 0.000 0.448 116 A N 0.837 123.649 122.820 -0.013 0.000 1.865 116 A HA -0.058 4.264 4.320 0.003 0.000 0.217 116 A C 2.368 179.980 177.584 0.046 0.000 1.191 116 A CA 2.043 54.099 52.037 0.032 0.000 0.623 116 A CB -1.203 17.817 19.000 0.034 0.000 0.826 116 A HN 0.466 nan 8.150 nan 0.000 0.444 117 V N 0.121 120.006 119.914 -0.049 0.000 2.343 117 V HA -0.270 3.851 4.120 0.003 0.000 0.247 117 V C 2.411 178.401 176.094 -0.173 0.000 1.051 117 V CA 2.303 64.523 62.300 -0.132 0.000 1.036 117 V CB -0.929 30.786 31.823 -0.181 0.000 0.654 117 V HN 0.644 nan 8.190 nan 0.000 0.451 118 E N 0.029 120.162 120.200 -0.112 0.000 2.077 118 E HA -0.279 4.073 4.350 0.003 0.000 0.193 118 E C 2.210 178.760 176.600 -0.084 0.000 0.989 118 E CA 1.348 57.681 56.400 -0.111 0.000 0.800 118 E CB -0.146 29.546 29.700 -0.014 0.000 0.746 118 E HN 0.398 nan 8.360 nan 0.000 0.452 119 K N 1.154 121.528 120.400 -0.043 0.000 2.148 119 K HA -0.071 4.251 4.320 0.003 0.000 0.204 119 K C 1.821 178.513 176.600 0.154 0.000 1.050 119 K CA 1.197 57.471 56.287 -0.021 0.000 0.942 119 K CB -0.217 32.147 32.500 -0.227 0.000 0.724 119 K HN 0.098 nan 8.250 nan 0.000 0.446 120 A N 0.435 123.354 122.820 0.165 0.000 1.930 120 A HA -0.064 4.258 4.320 0.003 0.000 0.217 120 A C 2.096 179.641 177.584 -0.065 0.000 1.175 120 A CA 1.401 53.469 52.037 0.053 0.000 0.627 120 A CB -0.564 18.413 19.000 -0.038 0.000 0.815 120 A HN 0.307 nan 8.150 nan 0.000 0.443 121 L N -0.821 120.286 121.223 -0.194 0.000 2.109 121 L HA -0.108 4.234 4.340 0.003 0.000 0.207 121 L C 2.571 179.369 176.870 -0.120 0.000 1.086 121 L CA 1.420 56.042 54.840 -0.362 0.000 0.760 121 L CB -0.381 41.183 42.059 -0.825 0.000 0.910 121 L HN 0.377 nan 8.230 nan 0.000 0.437 122 K N 0.561 120.928 120.400 -0.055 0.000 2.097 122 K HA -0.177 4.145 4.320 0.003 0.000 0.206 122 K C 2.123 178.743 176.600 0.033 0.000 1.049 122 K CA 1.872 58.176 56.287 0.028 0.000 0.933 122 K CB -0.099 32.412 32.500 0.019 0.000 0.717 122 K HN 0.314 nan 8.250 nan 0.000 0.442 123 V N -1.730 118.157 119.914 -0.044 0.000 2.324 123 V HA -0.238 3.883 4.120 0.003 0.000 0.250 123 V C 1.789 177.780 176.094 -0.173 0.000 1.060 123 V CA 1.770 63.980 62.300 -0.149 0.000 1.042 123 V CB -1.162 30.488 31.823 -0.289 0.000 0.650 123 V HN 0.400 nan 8.190 nan 0.000 0.450 124 W N 0.547 121.899 121.300 0.088 0.000 2.441 124 W HA 0.074 4.735 4.660 0.003 0.000 0.302 124 W C 2.731 179.329 176.519 0.132 0.000 1.191 124 W CA 0.952 58.358 57.345 0.103 0.000 1.327 124 W CB -0.217 29.296 29.460 0.088 0.000 1.128 124 W HN 0.248 nan 8.180 nan 0.000 0.522 125 E N 0.874 121.316 120.200 0.404 0.000 2.130 125 E HA -0.256 4.096 4.350 0.003 0.000 0.196 125 E C 1.909 178.623 176.600 0.189 0.000 0.998 125 E CA 1.418 58.008 56.400 0.318 0.000 0.806 125 E CB 0.020 29.926 29.700 0.343 0.000 0.738 125 E HN 0.155 nan 8.360 nan 0.000 0.459 126 E N -0.159 120.131 120.200 0.151 0.000 2.110 126 E HA -0.144 4.208 4.350 0.003 0.000 0.193 126 E C 2.039 178.703 176.600 0.107 0.000 0.988 126 E CA 1.443 57.906 56.400 0.104 0.000 0.804 126 E CB 0.033 29.775 29.700 0.069 0.000 0.745 126 E HN 0.401 nan 8.360 nan 0.000 0.458 127 V N -1.525 118.475 119.914 0.143 0.000 3.542 127 V HA 0.227 4.349 4.120 0.003 0.000 0.296 127 V C 0.635 176.828 176.094 0.165 0.000 1.364 127 V CA 0.414 62.801 62.300 0.146 0.000 1.118 127 V CB -0.397 31.521 31.823 0.159 0.000 0.972 127 V HN 0.107 nan 8.190 nan 0.000 0.430 128 T N -3.574 111.075 114.554 0.159 0.000 2.812 128 T HA 0.561 4.913 4.350 0.003 0.000 0.294 128 T C -2.594 172.155 174.700 0.081 0.000 1.159 128 T CA -1.088 61.095 62.100 0.138 0.000 1.008 128 T CB 1.797 70.752 68.868 0.145 0.000 1.289 128 T HN -0.007 nan 8.240 nan 0.000 0.514 129 P HA 0.222 nan 4.420 nan 0.000 0.249 129 P C 0.314 177.585 177.300 -0.048 0.000 1.229 129 P CA -0.129 62.985 63.100 0.024 0.000 0.788 129 P CB -0.009 31.718 31.700 0.044 0.000 1.072 130 L N 0.944 122.094 121.223 -0.121 0.000 2.485 130 L HA 0.137 4.479 4.340 0.003 0.000 0.275 130 L C 0.988 177.649 176.870 -0.348 0.000 1.207 130 L CA 0.587 55.227 54.840 -0.333 0.000 0.855 130 L CB 0.017 41.795 42.059 -0.468 0.000 1.114 130 L HN 0.053 nan 8.230 nan 0.000 0.485 131 T N -0.816 113.412 114.554 -0.544 0.000 2.906 131 T HA 0.735 5.087 4.350 0.003 0.000 0.295 131 T C -0.735 173.441 174.700 -0.874 0.000 1.061 131 T CA -0.756 61.125 62.100 -0.366 0.000 1.000 131 T CB 1.677 70.569 68.868 0.039 0.000 1.103 131 T HN 0.181 nan 8.240 nan 0.000 0.486 132 F N 0.608 120.439 119.950 -0.198 0.000 2.603 132 F HA 0.802 5.331 4.527 0.004 0.000 0.317 132 F C 0.375 176.147 175.800 -0.047 0.000 1.066 132 F CA -0.717 57.117 58.000 -0.276 0.000 0.941 132 F CB 2.620 41.581 39.000 -0.064 0.000 1.291 132 F HN 0.957 nan 8.300 nan 0.000 0.472 133 S N 0.675 116.473 115.700 0.163 0.000 2.556 133 S HA 0.663 5.135 4.470 0.003 0.000 0.271 133 S C -1.311 173.188 174.600 -0.169 0.000 1.135 133 S CA -1.116 57.168 58.200 0.139 0.000 0.858 133 S CB 2.304 65.647 63.200 0.238 0.000 1.114 133 S HN 0.793 nan 8.310 nan 0.000 0.468 134 R N 1.233 121.522 120.500 -0.352 0.000 2.428 134 R HA 0.718 5.059 4.340 0.003 0.000 0.294 134 R C -1.127 174.850 176.300 -0.539 0.000 1.000 134 R CA -0.677 54.944 56.100 -0.798 0.000 0.960 134 R CB 0.606 30.419 30.300 -0.811 0.000 1.076 134 R HN 0.775 nan 8.270 nan 0.000 0.475 135 L N 3.467 124.317 121.223 -0.621 0.000 2.319 135 L HA 0.397 4.739 4.340 0.003 0.000 0.267 135 L C -0.562 175.984 176.870 -0.540 0.000 1.011 135 L CA -0.685 53.938 54.840 -0.362 0.000 0.818 135 L CB 1.877 43.828 42.059 -0.180 0.000 1.316 135 L HN 0.812 nan 8.230 nan 0.000 0.432 136 Y N -1.060 119.210 120.300 -0.049 0.000 2.471 136 Y HA 0.337 4.889 4.550 0.003 0.000 0.249 136 Y C 0.346 176.248 175.900 0.003 0.000 1.116 136 Y CA -0.345 57.746 58.100 -0.015 0.000 1.240 136 Y CB 1.035 39.492 38.460 -0.004 0.000 1.251 136 Y HN 0.479 nan 8.280 nan 0.000 0.527 137 E N -1.188 119.081 120.200 0.115 0.000 2.456 137 E HA 0.524 4.876 4.350 0.003 0.000 0.276 137 E C 0.011 176.635 176.600 0.040 0.000 0.981 137 E CA -0.414 56.032 56.400 0.076 0.000 0.814 137 E CB 2.505 32.250 29.700 0.075 0.000 1.382 137 E HN 0.120 nan 8.360 nan 0.000 0.459 138 G N 0.996 109.817 108.800 0.034 0.000 2.598 138 G HA2 -0.212 3.750 3.960 0.003 0.000 0.244 138 G HA3 -0.212 3.750 3.960 0.003 0.000 0.244 138 G C -0.853 174.057 174.900 0.018 0.000 1.302 138 G CA -0.409 44.705 45.100 0.023 0.000 0.903 138 G HN 0.402 nan 8.290 nan 0.000 0.575 139 E N 0.584 120.792 120.200 0.014 0.000 2.145 139 E HA 0.640 4.992 4.350 0.003 0.000 0.270 139 E C 0.591 177.196 176.600 0.008 0.000 0.906 139 E CA 0.166 56.575 56.400 0.015 0.000 0.761 139 E CB 1.437 31.149 29.700 0.020 0.000 1.116 139 E HN 1.043 nan 8.360 nan 0.000 0.408 140 A N 2.725 125.547 122.820 0.003 0.000 2.248 140 A HA 0.325 4.647 4.320 0.003 0.000 0.316 140 A C 0.776 178.367 177.584 0.012 0.000 1.101 140 A CA -0.469 51.561 52.037 -0.011 0.000 0.875 140 A CB 0.609 19.586 19.000 -0.039 0.000 1.207 140 A HN 0.472 nan 8.150 nan 0.000 0.504 141 D N -0.141 120.244 120.400 -0.024 0.000 2.084 141 D HA -0.077 4.565 4.640 0.003 0.000 0.194 141 D C 0.311 176.648 176.300 0.061 0.000 0.990 141 D CA 1.714 55.690 54.000 -0.040 0.000 0.826 141 D CB -0.091 40.506 40.800 -0.339 0.000 0.971 141 D HN 0.484 nan 8.370 nan 0.000 0.453 142 I N 2.043 122.642 120.570 0.048 0.000 2.337 142 I HA 0.098 4.270 4.170 0.003 0.000 0.285 142 I C -0.100 176.084 176.117 0.112 0.000 1.041 142 I CA -0.360 61.006 61.300 0.111 0.000 1.199 142 I CB 0.967 39.022 38.000 0.092 0.000 1.370 142 I HN -0.239 nan 8.210 nan 0.000 0.470 143 M N 7.256 126.922 119.600 0.109 0.000 2.108 143 M HA 0.449 4.930 4.480 0.003 0.000 0.354 143 M C -0.368 176.012 176.300 0.133 0.000 1.229 143 M CA -0.216 55.148 55.300 0.106 0.000 1.081 143 M CB 0.980 33.645 32.600 0.109 0.000 1.606 143 M HN 0.391 nan 8.290 nan 0.000 0.467 144 I N 3.003 123.632 120.570 0.098 0.000 2.378 144 I HA 0.456 4.628 4.170 0.003 0.000 0.291 144 I C 0.092 176.216 176.117 0.012 0.000 0.992 144 I CA -0.189 61.158 61.300 0.077 0.000 1.154 144 I CB 1.663 39.660 38.000 -0.006 0.000 1.315 144 I HN 0.759 nan 8.210 nan 0.000 0.448 145 S N 4.628 120.349 115.700 0.036 0.000 2.596 145 S HA 0.696 5.168 4.470 0.003 0.000 0.270 145 S C -1.106 173.387 174.600 -0.178 0.000 1.155 145 S CA -0.872 57.302 58.200 -0.043 0.000 0.827 145 S CB 1.584 64.799 63.200 0.025 0.000 1.130 145 S HN 0.261 nan 8.310 nan 0.000 0.467 146 F N 0.738 120.701 119.950 0.022 0.000 2.458 146 F HA 0.874 5.403 4.527 0.003 0.000 0.336 146 F C 0.616 176.422 175.800 0.011 0.000 1.114 146 F CA -0.120 57.895 58.000 0.024 0.000 0.987 146 F CB 2.007 40.978 39.000 -0.049 0.000 1.130 146 F HN 1.095 nan 8.300 nan 0.000 0.458 147 A N 1.858 124.777 122.820 0.166 0.000 2.567 147 A HA 0.941 5.262 4.320 0.003 0.000 0.289 147 A C -1.852 175.826 177.584 0.157 0.000 1.177 147 A CA -0.785 51.295 52.037 0.073 0.000 0.694 147 A CB 1.694 20.553 19.000 -0.234 0.000 1.292 147 A HN 0.485 nan 8.150 nan 0.000 0.425 148 V N 0.486 120.514 119.914 0.190 0.000 2.841 148 V HA 0.655 4.777 4.120 0.003 0.000 0.310 148 V C 0.507 176.797 176.094 0.328 0.000 1.090 148 V CA -0.427 62.026 62.300 0.255 0.000 0.930 148 V CB 1.773 33.690 31.823 0.156 0.000 1.014 148 V HN 1.171 nan 8.190 nan 0.000 0.425 149 R N 1.667 122.391 120.500 0.374 0.000 3.750 149 R HA -0.251 4.091 4.340 0.003 0.000 0.495 149 R C 0.388 176.908 176.300 0.366 0.000 0.241 149 R CA 1.792 58.080 56.100 0.314 0.000 1.551 149 R CB -0.974 29.445 30.300 0.198 0.000 0.956 149 R HN 1.013 nan 8.270 nan 0.000 0.584 150 E N 2.772 123.110 120.200 0.230 0.000 2.316 150 E HA 0.123 4.474 4.350 0.003 0.000 0.275 150 E C -0.374 176.340 176.600 0.190 0.000 1.029 150 E CA 0.263 56.745 56.400 0.137 0.000 0.871 150 E CB 0.336 30.076 29.700 0.066 0.000 1.022 150 E HN 0.538 nan 8.360 nan 0.000 0.418 151 H N 3.358 122.445 119.070 0.028 0.000 3.038 151 H HA 0.328 4.886 4.556 0.003 0.000 0.223 151 H C 0.629 175.956 175.328 -0.002 0.000 1.400 151 H CA -0.351 55.708 56.048 0.019 0.000 1.153 151 H CB -0.135 29.639 29.762 0.020 0.000 2.234 151 H HN 0.762 nan 8.280 nan 0.000 0.541 152 G N 1.569 110.307 108.800 -0.104 0.000 2.143 152 G HA2 -0.291 3.670 3.960 0.003 0.000 0.249 152 G HA3 -0.291 3.670 3.960 0.003 0.000 0.249 152 G C -0.274 174.551 174.900 -0.126 0.000 0.981 152 G CA 0.609 45.661 45.100 -0.081 0.000 0.665 152 G HN 0.846 nan 8.290 nan 0.000 0.528 153 D N -1.855 118.409 120.400 -0.226 0.000 2.837 153 D HA 0.628 5.270 4.640 0.003 0.000 0.294 153 D C 0.683 176.952 176.300 -0.052 0.000 1.158 153 D CA -1.226 52.661 54.000 -0.188 0.000 1.073 153 D CB -0.301 40.365 40.800 -0.222 0.000 1.419 153 D HN -0.140 nan 8.370 nan 0.000 0.584 154 F N -1.170 118.473 119.950 -0.512 0.000 2.661 154 F HA 0.152 4.681 4.527 0.003 0.000 0.298 154 F C 0.105 175.560 175.800 -0.575 0.000 1.137 154 F CA -0.029 57.597 58.000 -0.624 0.000 1.454 154 F CB -0.690 37.788 39.000 -0.869 0.000 1.103 154 F HN 0.184 nan 8.300 nan 0.000 0.577 155 Y N 0.303 120.625 120.300 0.037 0.000 2.863 155 Y HA 0.460 5.012 4.550 0.003 0.000 0.348 155 Y C -2.484 173.403 175.900 -0.021 0.000 1.028 155 Y CA -4.402 53.691 58.100 -0.011 0.000 1.213 155 Y CB -0.475 37.903 38.460 -0.137 0.000 1.120 155 Y HN -0.153 nan 8.280 nan 0.000 0.598 156 P HA -0.011 nan 4.420 nan 0.000 0.266 156 P C -0.187 177.212 177.300 0.164 0.000 1.195 156 P CA 0.201 63.348 63.100 0.079 0.000 0.768 156 P CB 0.597 32.352 31.700 0.093 0.000 0.838 157 F N 1.836 121.986 119.950 0.335 0.000 2.403 157 F HA 0.130 4.659 4.527 0.003 0.000 0.320 157 F C 1.556 177.441 175.800 0.141 0.000 1.176 157 F CA 0.001 58.124 58.000 0.206 0.000 1.206 157 F CB 0.159 39.240 39.000 0.135 0.000 1.235 157 F HN 0.357 nan 8.300 nan 0.000 0.565 158 D N -0.872 119.732 120.400 0.341 0.000 2.593 158 D HA 0.389 5.031 4.640 0.003 0.000 0.241 158 D C 0.653 177.024 176.300 0.117 0.000 1.257 158 D CA 0.189 54.301 54.000 0.187 0.000 0.828 158 D CB -0.030 40.859 40.800 0.149 0.000 1.049 158 D HN 0.767 nan 8.370 nan 0.000 0.490 159 G N 1.274 110.140 108.800 0.110 0.000 2.760 159 G HA2 -0.154 3.808 3.960 0.003 0.000 0.246 159 G HA3 -0.154 3.808 3.960 0.003 0.000 0.246 159 G C -2.704 172.194 174.900 -0.003 0.000 1.359 159 G CA -0.695 44.435 45.100 0.050 0.000 0.861 159 G HN 0.224 nan 8.290 nan 0.000 0.541 160 P HA 0.422 nan 4.420 nan 0.000 0.266 160 P C 0.949 178.209 177.300 -0.067 0.000 1.195 160 P CA 1.966 65.023 63.100 -0.072 0.000 0.768 160 P CB 0.506 32.169 31.700 -0.063 0.000 0.838 161 G N 2.301 111.036 108.800 -0.109 0.000 2.828 161 G HA2 -0.212 3.750 3.960 0.003 0.000 0.463 161 G HA3 -0.212 3.750 3.960 0.003 0.000 0.463 161 G C -0.084 174.780 174.900 -0.061 0.000 1.394 161 G CA -0.059 44.989 45.100 -0.087 0.000 0.862 161 G HN 0.732 nan 8.290 nan 0.000 0.540 162 N N -2.640 116.037 118.700 -0.037 0.000 1.217 162 N HA -0.242 4.499 4.740 0.003 0.000 0.134 162 N C 0.911 176.409 175.510 -0.021 0.000 0.831 162 N CA 1.563 54.608 53.050 -0.009 0.000 0.924 162 N CB -1.226 37.272 38.487 0.018 0.000 1.146 162 N HN 2.081 nan 8.380 nan 0.000 0.558 163 V N 2.852 122.779 119.914 0.023 0.000 2.509 163 V HA 0.035 4.157 4.120 0.003 0.000 0.297 163 V C 1.597 177.666 176.094 -0.041 0.000 1.014 163 V CA 0.555 62.877 62.300 0.038 0.000 1.127 163 V CB -0.357 31.553 31.823 0.146 0.000 0.925 163 V HN 0.416 nan 8.190 nan 0.000 0.480 164 L N 6.416 127.585 121.223 -0.090 0.000 2.298 164 L HA 0.571 4.913 4.340 0.003 0.000 0.209 164 L C 0.903 177.735 176.870 -0.063 0.000 1.084 164 L CA 0.882 55.639 54.840 -0.139 0.000 0.816 164 L CB -0.254 41.672 42.059 -0.222 0.000 0.967 164 L HN 0.849 nan 8.230 nan 0.000 0.460 165 A N -0.983 121.794 122.820 -0.071 0.000 2.544 165 A HA 0.595 4.917 4.320 0.003 0.000 0.291 165 A C -1.538 176.010 177.584 -0.060 0.000 1.055 165 A CA -0.611 51.315 52.037 -0.185 0.000 0.651 165 A CB 0.915 19.622 19.000 -0.488 0.000 1.296 165 A HN 0.327 nan 8.150 nan 0.000 0.431 166 H N -1.272 117.789 119.070 -0.016 0.000 3.037 166 H HA 0.874 5.432 4.556 0.003 0.000 0.355 166 H C -0.582 174.605 175.328 -0.235 0.000 1.263 166 H CA -0.582 55.404 56.048 -0.103 0.000 1.129 166 H CB 1.600 31.286 29.762 -0.127 0.000 1.861 166 H HN 1.578 nan 8.280 nan 0.000 0.546 167 A N 1.194 123.944 122.820 -0.116 0.000 2.524 167 A HA 0.685 5.007 4.320 0.003 0.000 0.286 167 A C -2.092 175.221 177.584 -0.452 0.000 1.203 167 A CA -0.819 51.110 52.037 -0.181 0.000 0.736 167 A CB 1.599 20.583 19.000 -0.026 0.000 1.322 167 A HN 0.552 nan 8.150 nan 0.000 0.424 168 Y N -0.592 119.626 120.300 -0.135 0.000 2.462 168 Y HA 0.610 5.162 4.550 0.003 0.000 0.346 168 Y C 0.804 176.601 175.900 -0.171 0.000 0.976 168 Y CA -0.109 57.891 58.100 -0.167 0.000 1.044 168 Y CB 1.914 40.280 38.460 -0.156 0.000 1.230 168 Y HN 0.957 nan 8.280 nan 0.000 0.455 169 A N 3.462 126.224 122.820 -0.097 0.000 2.429 169 A HA 0.341 4.663 4.320 0.003 0.000 0.242 169 A C -2.539 174.874 177.584 -0.285 0.000 1.088 169 A CA -1.198 50.712 52.037 -0.211 0.000 0.784 169 A CB -0.524 18.325 19.000 -0.252 0.000 1.038 169 A HN 0.503 nan 8.150 nan 0.000 0.501 170 P HA 0.361 nan 4.420 nan 0.000 0.265 170 P C 0.465 177.237 177.300 -0.879 0.000 1.187 170 P CA 1.604 64.000 63.100 -1.173 0.000 0.766 170 P CB 0.533 31.456 31.700 -1.294 0.000 0.820 171 G N 2.461 110.636 108.800 -1.042 0.000 2.359 171 G HA2 0.248 4.209 3.960 0.003 0.000 0.293 171 G HA3 0.248 4.209 3.960 0.003 0.000 0.293 171 G C -3.338 171.467 174.900 -0.158 0.000 1.300 171 G CA -0.817 44.023 45.100 -0.434 0.000 0.888 171 G HN 0.342 nan 8.290 nan 0.000 0.541 172 P HA 0.545 nan 4.420 nan 0.000 0.279 172 P C 1.198 178.487 177.300 -0.020 0.000 1.276 172 P CA 1.251 64.368 63.100 0.027 0.000 0.801 172 P CB 1.013 32.720 31.700 0.012 0.000 1.127 173 G N 0.790 109.587 108.800 -0.006 0.000 2.622 173 G HA2 -0.376 3.585 3.960 0.003 0.000 0.307 173 G HA3 -0.376 3.585 3.960 0.003 0.000 0.307 173 G C 0.901 175.744 174.900 -0.096 0.000 1.226 173 G CA 0.515 45.583 45.100 -0.054 0.000 0.997 173 G HN 0.518 nan 8.290 nan 0.000 0.551 174 I N 2.971 123.415 120.570 -0.211 0.000 2.423 174 I HA -0.024 4.148 4.170 0.003 0.000 0.254 174 I C 1.454 177.330 176.117 -0.402 0.000 1.151 174 I CA 0.688 61.760 61.300 -0.379 0.000 1.421 174 I CB -0.648 36.970 38.000 -0.636 0.000 1.079 174 I HN 0.457 nan 8.210 nan 0.000 0.431 175 N N 1.139 119.687 118.700 -0.255 0.000 2.407 175 N HA 0.112 4.854 4.740 0.003 0.000 0.250 175 N C 1.187 176.714 175.510 0.027 0.000 1.236 175 N CA 1.279 54.252 53.050 -0.128 0.000 0.879 175 N CB 0.402 38.792 38.487 -0.161 0.000 1.088 175 N HN 0.471 nan 8.380 nan 0.000 0.450 176 G N 1.216 110.079 108.800 0.105 0.000 2.225 176 G HA2 -0.235 3.727 3.960 0.003 0.000 0.254 176 G HA3 -0.235 3.727 3.960 0.003 0.000 0.254 176 G C -0.136 174.910 174.900 0.244 0.000 0.988 176 G CA 0.069 45.361 45.100 0.320 0.000 0.625 176 G HN 0.589 nan 8.290 nan 0.000 0.527 177 D N 0.848 121.340 120.400 0.154 0.000 2.358 177 D HA 0.669 5.311 4.640 0.003 0.000 0.244 177 D C 0.524 176.864 176.300 0.067 0.000 1.163 177 D CA 0.974 55.032 54.000 0.097 0.000 0.945 177 D CB 1.379 42.184 40.800 0.007 0.000 1.152 177 D HN 0.969 nan 8.370 nan 0.000 0.451 178 A N 0.953 123.778 122.820 0.007 0.000 2.422 178 A HA 0.572 4.894 4.320 0.003 0.000 0.302 178 A C -1.288 176.313 177.584 0.027 0.000 1.041 178 A CA -0.623 51.373 52.037 -0.068 0.000 0.708 178 A CB 0.924 19.901 19.000 -0.038 0.000 1.257 178 A HN 0.676 nan 8.150 nan 0.000 0.414 179 H N 0.422 119.457 119.070 -0.060 0.000 2.600 179 H HA 0.604 5.162 4.556 0.003 0.000 0.357 179 H C -1.620 173.520 175.328 -0.314 0.000 1.106 179 H CA -0.522 55.524 56.048 -0.002 0.000 1.193 179 H CB 1.989 31.913 29.762 0.271 0.000 1.594 179 H HN 0.553 nan 8.280 nan 0.000 0.526 180 F N 0.882 120.757 119.950 -0.126 0.000 2.495 180 F HA 0.121 4.649 4.527 0.003 0.000 0.327 180 F C 0.316 175.941 175.800 -0.293 0.000 1.103 180 F CA -0.977 56.848 58.000 -0.292 0.000 0.949 180 F CB 1.312 39.839 39.000 -0.789 0.000 1.142 180 F HN 0.497 nan 8.300 nan 0.000 0.457 181 D N 2.215 122.358 120.400 -0.429 0.000 2.338 181 D HA -0.002 4.640 4.640 0.003 0.000 0.255 181 D C 0.515 176.898 176.300 0.139 0.000 1.237 181 D CA 0.297 53.859 54.000 -0.730 0.000 0.883 181 D CB 0.669 40.862 40.800 -1.012 0.000 1.087 181 D HN 0.468 nan 8.370 nan 0.000 0.485 182 D N 2.282 122.794 120.400 0.186 0.000 2.363 182 D HA -0.071 4.571 4.640 0.003 0.000 0.226 182 D C 0.486 176.853 176.300 0.113 0.000 1.020 182 D CA 0.188 54.375 54.000 0.311 0.000 0.892 182 D CB 0.313 41.255 40.800 0.236 0.000 0.900 182 D HN 0.386 nan 8.370 nan 0.000 0.531 183 D N 0.211 120.614 120.400 0.005 0.000 2.349 183 D HA -0.023 4.619 4.640 0.003 0.000 0.224 183 D C 0.323 176.547 176.300 -0.128 0.000 1.029 183 D CA 0.436 54.412 54.000 -0.039 0.000 0.879 183 D CB 0.411 41.195 40.800 -0.027 0.000 0.906 183 D HN 0.229 nan 8.370 nan 0.000 0.528 184 E N 0.233 120.294 120.200 -0.232 0.000 2.280 184 E HA 0.229 4.581 4.350 0.003 0.000 0.264 184 E C -0.120 176.181 176.600 -0.497 0.000 1.064 184 E CA -0.564 55.539 56.400 -0.495 0.000 0.900 184 E CB 0.910 30.009 29.700 -1.002 0.000 1.123 184 E HN -0.126 nan 8.360 nan 0.000 0.418 185 Q N 1.320 120.844 119.800 -0.462 0.000 2.465 185 Q HA 0.200 4.542 4.340 0.003 0.000 0.237 185 Q C -1.593 174.221 176.000 -0.311 0.000 1.051 185 Q CA -0.278 55.365 55.803 -0.267 0.000 0.874 185 Q CB 0.142 28.791 28.738 -0.148 0.000 1.207 185 Q HN 0.342 nan 8.270 nan 0.000 0.508 186 W N 2.814 124.097 121.300 -0.029 0.000 2.216 186 W HA 0.379 5.041 4.660 0.003 0.000 0.326 186 W C 0.628 177.138 176.519 -0.015 0.000 1.319 186 W CA -0.159 57.178 57.345 -0.014 0.000 1.213 186 W CB 0.947 30.402 29.460 -0.008 0.000 1.171 186 W HN 0.573 nan 8.180 nan 0.000 0.557 187 T N -1.007 113.682 114.554 0.225 0.000 2.887 187 T HA 0.359 4.710 4.350 0.003 0.000 0.292 187 T C 0.213 174.995 174.700 0.136 0.000 1.087 187 T CA -1.128 61.052 62.100 0.133 0.000 1.009 187 T CB 2.106 71.019 68.868 0.076 0.000 1.203 187 T HN 0.512 nan 8.240 nan 0.000 0.518 188 K N -0.012 120.439 120.400 0.085 0.000 2.404 188 K HA 0.119 4.440 4.320 0.003 0.000 0.194 188 K C -0.114 176.519 176.600 0.055 0.000 1.023 188 K CA 0.459 56.784 56.287 0.064 0.000 1.094 188 K CB 0.088 32.607 32.500 0.032 0.000 0.841 188 K HN 0.768 nan 8.250 nan 0.000 0.523 189 D N -2.007 118.431 120.400 0.064 0.000 3.093 189 D HA 0.015 4.657 4.640 0.003 0.000 0.200 189 D C 0.416 176.760 176.300 0.074 0.000 1.344 189 D CA -0.122 53.911 54.000 0.055 0.000 1.133 189 D CB 0.001 40.822 40.800 0.036 0.000 1.188 189 D HN -0.081 nan 8.370 nan 0.000 0.583 190 T N -3.821 110.768 114.554 0.058 0.000 3.288 190 T HA 0.268 4.619 4.350 0.003 0.000 0.293 190 T C 0.683 175.413 174.700 0.049 0.000 1.008 190 T CA -0.270 61.868 62.100 0.064 0.000 0.929 190 T CB -0.371 68.528 68.868 0.052 0.000 1.152 190 T HN 0.225 nan 8.240 nan 0.000 0.517 191 T N 1.037 115.614 114.554 0.038 0.000 2.995 191 T HA 0.319 4.671 4.350 0.003 0.000 0.269 191 T C 1.345 176.054 174.700 0.014 0.000 1.091 191 T CA 1.122 63.235 62.100 0.022 0.000 1.128 191 T CB -0.024 68.853 68.868 0.015 0.000 0.891 191 T HN 0.712 nan 8.240 nan 0.000 0.492 192 G N 0.486 109.298 108.800 0.019 0.000 3.321 192 G HA2 0.394 4.356 3.960 0.003 0.000 0.169 192 G HA3 0.394 4.356 3.960 0.003 0.000 0.169 192 G C -1.058 173.846 174.900 0.006 0.000 1.153 192 G CA -0.483 44.608 45.100 -0.016 0.000 1.007 192 G HN 0.130 nan 8.290 nan 0.000 0.668 193 T N 2.363 116.846 114.554 -0.119 0.000 2.747 193 T HA 0.297 4.649 4.350 0.003 0.000 0.301 193 T C 0.168 174.908 174.700 0.066 0.000 0.952 193 T CA -0.402 61.588 62.100 -0.182 0.000 0.983 193 T CB 0.425 68.866 68.868 -0.712 0.000 0.930 193 T HN 0.406 nan 8.240 nan 0.000 0.494 194 N N 4.064 122.904 118.700 0.234 0.000 2.452 194 N HA 0.051 4.793 4.740 0.003 0.000 0.266 194 N C 1.049 176.797 175.510 0.397 0.000 1.209 194 N CA -0.150 53.073 53.050 0.287 0.000 0.929 194 N CB 0.622 39.261 38.487 0.254 0.000 1.063 194 N HN 0.600 nan 8.380 nan 0.000 0.472 195 L N 4.473 125.937 121.223 0.402 0.000 2.027 195 L HA -0.169 4.173 4.340 0.003 0.000 0.206 195 L C 1.977 178.924 176.870 0.128 0.000 1.074 195 L CA 1.247 56.243 54.840 0.260 0.000 0.745 195 L CB -0.354 41.747 42.059 0.069 0.000 0.898 195 L HN 0.597 nan 8.230 nan 0.000 0.433 196 F N 0.368 120.319 119.950 0.002 0.000 2.069 196 F HA -0.303 4.226 4.527 0.003 0.000 0.298 196 F C 2.120 177.876 175.800 -0.072 0.000 1.113 196 F CA 1.653 59.608 58.000 -0.074 0.000 1.214 196 F CB -0.493 38.438 39.000 -0.115 0.000 0.978 196 F HN -0.040 nan 8.300 nan 0.000 0.474 197 L N 0.118 121.145 121.223 -0.327 0.000 2.012 197 L HA -0.194 4.148 4.340 0.003 0.000 0.210 197 L C 2.542 179.338 176.870 -0.123 0.000 1.073 197 L CA 1.498 56.102 54.840 -0.393 0.000 0.748 197 L CB -1.314 40.701 42.059 -0.073 0.000 0.891 197 L HN 0.102 nan 8.230 nan 0.000 0.431 198 V N -0.639 119.337 119.914 0.103 0.000 2.427 198 V HA -0.263 3.859 4.120 0.003 0.000 0.248 198 V C 2.659 178.870 176.094 0.195 0.000 1.051 198 V CA 1.399 63.813 62.300 0.190 0.000 1.048 198 V CB -1.123 30.908 31.823 0.347 0.000 0.666 198 V HN 0.506 nan 8.190 nan 0.000 0.456 199 A N 0.297 123.213 122.820 0.160 0.000 1.865 199 A HA -0.166 4.156 4.320 0.003 0.000 0.217 199 A C 2.475 180.087 177.584 0.046 0.000 1.191 199 A CA 2.265 54.400 52.037 0.162 0.000 0.623 199 A CB -0.980 18.014 19.000 -0.011 0.000 0.826 199 A HN 0.571 nan 8.150 nan 0.000 0.444 200 A N -1.061 121.667 122.820 -0.152 0.000 1.917 200 A HA -0.247 4.075 4.320 0.003 0.000 0.219 200 A C 2.036 179.730 177.584 0.183 0.000 1.182 200 A CA 2.320 54.293 52.037 -0.106 0.000 0.633 200 A CB -0.961 17.710 19.000 -0.549 0.000 0.819 200 A HN 0.816 nan 8.150 nan 0.000 0.448 201 H N -0.400 118.682 119.070 0.020 0.000 2.321 201 H HA -0.083 4.475 4.556 0.003 0.000 0.300 201 H C 2.021 177.300 175.328 -0.081 0.000 1.087 201 H CA 1.841 57.914 56.048 0.041 0.000 1.319 201 H CB 0.104 29.894 29.762 0.047 0.000 1.379 201 H HN 0.411 nan 8.280 nan 0.000 0.501 202 E N 0.393 120.654 120.200 0.101 0.000 2.106 202 E HA -0.125 4.227 4.350 0.003 0.000 0.192 202 E C 2.371 178.948 176.600 -0.037 0.000 0.984 202 E CA 0.566 56.975 56.400 0.014 0.000 0.806 202 E CB -0.055 29.615 29.700 -0.050 0.000 0.750 202 E HN 0.541 nan 8.360 nan 0.000 0.458 203 I N 1.017 121.596 120.570 0.015 0.000 2.361 203 I HA -0.146 4.026 4.170 0.003 0.000 0.251 203 I C 2.394 178.391 176.117 -0.200 0.000 1.133 203 I CA 1.267 62.554 61.300 -0.021 0.000 1.413 203 I CB -1.681 36.357 38.000 0.064 0.000 1.073 203 I HN 0.072 nan 8.210 nan 0.000 0.424 204 G N 0.125 108.770 108.800 -0.259 0.000 2.442 204 G HA2 -0.264 3.698 3.960 0.003 0.000 0.219 204 G HA3 -0.264 3.698 3.960 0.003 0.000 0.219 204 G C 1.545 176.176 174.900 -0.449 0.000 1.141 204 G CA 0.679 45.414 45.100 -0.609 0.000 0.763 204 G HN 0.375 nan 8.290 nan 0.000 0.554 205 H N 0.847 119.743 119.070 -0.290 0.000 2.363 205 H HA 0.036 4.593 4.556 0.003 0.000 0.301 205 H C 3.001 178.196 175.328 -0.221 0.000 1.074 205 H CA 1.253 57.116 56.048 -0.307 0.000 1.354 205 H CB -0.424 29.167 29.762 -0.285 0.000 1.397 205 H HN 0.297 nan 8.280 nan 0.000 0.516 206 S N 0.582 116.290 115.700 0.014 0.000 2.419 206 S HA -0.088 4.384 4.470 0.003 0.000 0.233 206 S C 1.922 176.654 174.600 0.220 0.000 1.016 206 S CA 0.658 58.928 58.200 0.118 0.000 0.974 206 S CB -0.075 63.223 63.200 0.163 0.000 0.786 206 S HN 0.113 nan 8.310 nan 0.000 0.492 207 L N 0.431 121.703 121.223 0.081 0.000 2.554 207 L HA 0.283 4.625 4.340 0.003 0.000 0.226 207 L C 1.755 178.689 176.870 0.107 0.000 1.137 207 L CA 0.889 55.835 54.840 0.176 0.000 0.863 207 L CB -1.052 40.949 42.059 -0.097 0.000 0.985 207 L HN 0.472 nan 8.230 nan 0.000 0.451 208 G N -1.369 107.380 108.800 -0.085 0.000 2.148 208 G HA2 -0.205 3.757 3.960 0.003 0.000 0.203 208 G HA3 -0.205 3.757 3.960 0.003 0.000 0.203 208 G C 0.001 174.771 174.900 -0.217 0.000 0.993 208 G CA -0.296 44.700 45.100 -0.175 0.000 0.661 208 G HN 0.120 nan 8.290 nan 0.000 0.518 209 L N 0.437 121.532 121.223 -0.214 0.000 2.395 209 L HA 0.826 5.167 4.340 0.003 0.000 0.269 209 L C 0.513 177.251 176.870 -0.219 0.000 1.133 209 L CA -0.499 54.249 54.840 -0.154 0.000 0.812 209 L CB 0.494 42.434 42.059 -0.199 0.000 1.125 209 L HN 0.082 nan 8.230 nan 0.000 0.452 210 F N 0.322 120.247 119.950 -0.043 0.000 2.525 210 F HA 0.423 4.951 4.527 0.002 0.000 0.346 210 F C 0.578 176.354 175.800 -0.040 0.000 1.072 210 F CA -0.600 57.348 58.000 -0.087 0.000 1.033 210 F CB 0.575 39.530 39.000 -0.074 0.000 1.324 210 F HN 0.428 nan 8.300 nan 0.000 0.491 211 H N -0.921 118.346 119.070 0.329 0.000 2.679 211 H HA 0.335 4.893 4.556 0.003 0.000 0.369 211 H C -0.387 175.050 175.328 0.181 0.000 1.178 211 H CA -0.092 56.088 56.048 0.220 0.000 1.419 211 H CB 1.036 30.897 29.762 0.165 0.000 1.458 211 H HN 0.357 nan 8.280 nan 0.000 0.605 212 S N 0.227 116.134 115.700 0.345 0.000 2.578 212 S HA 0.502 4.974 4.470 0.003 0.000 0.301 212 S C 0.828 175.604 174.600 0.293 0.000 1.091 212 S CA -0.241 58.123 58.200 0.274 0.000 1.032 212 S CB 1.302 64.664 63.200 0.271 0.000 1.064 212 S HN 0.747 nan 8.310 nan 0.000 0.508 213 A N 3.197 126.159 122.820 0.236 0.000 2.072 213 A HA 0.161 4.483 4.320 0.003 0.000 0.216 213 A C 1.013 178.777 177.584 0.300 0.000 1.156 213 A CA 0.312 52.498 52.037 0.249 0.000 0.701 213 A CB -0.594 18.494 19.000 0.147 0.000 0.816 213 A HN 0.754 nan 8.150 nan 0.000 0.458 214 N N 1.408 120.240 118.700 0.221 0.000 2.438 214 N HA -0.001 4.741 4.740 0.003 0.000 0.267 214 N C 1.360 176.846 175.510 -0.039 0.000 1.222 214 N CA 0.963 54.069 53.050 0.094 0.000 0.930 214 N CB 0.802 39.338 38.487 0.081 0.000 1.083 214 N HN 0.398 nan 8.380 nan 0.000 0.476 215 T N 1.209 115.544 114.554 -0.366 0.000 2.759 215 T HA -0.159 4.193 4.350 0.003 0.000 0.269 215 T C 0.994 175.373 174.700 -0.535 0.000 1.042 215 T CA 1.280 62.786 62.100 -0.991 0.000 1.140 215 T CB -0.208 68.257 68.868 -0.671 0.000 0.864 215 T HN 0.613 nan 8.240 nan 0.000 0.455 216 E N 1.444 121.509 120.200 -0.226 0.000 2.502 216 E HA 0.393 4.744 4.350 0.003 0.000 0.194 216 E C 0.756 177.362 176.600 0.011 0.000 1.062 216 E CA -0.118 56.231 56.400 -0.085 0.000 0.867 216 E CB -0.003 29.654 29.700 -0.073 0.000 0.888 216 E HN 0.706 nan 8.360 nan 0.000 0.510 217 A N 1.121 123.980 122.820 0.064 0.000 2.340 217 A HA 0.127 4.449 4.320 0.003 0.000 0.268 217 A C 0.936 178.678 177.584 0.262 0.000 1.100 217 A CA -0.428 51.703 52.037 0.156 0.000 0.803 217 A CB 0.606 19.728 19.000 0.203 0.000 1.043 217 A HN 0.263 nan 8.150 nan 0.000 0.488 218 L N 1.283 122.656 121.223 0.249 0.000 2.141 218 L HA -0.047 4.295 4.340 0.003 0.000 0.209 218 L C 0.962 178.105 176.870 0.456 0.000 1.094 218 L CA 1.518 56.565 54.840 0.345 0.000 0.763 218 L CB -0.257 41.988 42.059 0.310 0.000 0.908 218 L HN 0.671 nan 8.230 nan 0.000 0.437 219 M N -0.703 119.120 119.600 0.373 0.000 2.530 219 M HA 0.046 4.528 4.480 0.003 0.000 0.231 219 M C -0.158 176.461 176.300 0.531 0.000 1.180 219 M CA -0.396 55.102 55.300 0.330 0.000 0.985 219 M CB -1.423 31.285 32.600 0.179 0.000 1.623 219 M HN 0.031 nan 8.290 nan 0.000 0.475 220 Y N 3.559 124.083 120.300 0.372 0.000 2.397 220 Y HA 0.154 4.705 4.550 0.003 0.000 0.335 220 Y C -1.271 174.758 175.900 0.214 0.000 1.213 220 Y CA -1.312 56.939 58.100 0.251 0.000 1.391 220 Y CB 0.719 39.291 38.460 0.188 0.000 1.293 220 Y HN 0.096 nan 8.280 nan 0.000 0.557 221 P HA -0.034 nan 4.420 nan 0.000 0.236 221 P C -0.674 176.437 177.300 -0.315 0.000 1.177 221 P CA 0.818 63.558 63.100 -0.601 0.000 0.773 221 P CB 0.469 31.628 31.700 -0.901 0.000 0.878 222 L N 0.095 121.195 121.223 -0.206 0.000 2.272 222 L HA 0.320 4.662 4.340 0.003 0.000 0.289 222 L C 0.282 177.313 176.870 0.269 0.000 1.032 222 L CA -1.123 53.763 54.840 0.077 0.000 0.810 222 L CB 0.176 42.327 42.059 0.152 0.000 1.205 222 L HN -0.109 nan 8.230 nan 0.000 0.422 223 Y N 3.936 124.279 120.300 0.072 0.000 2.480 223 Y HA 0.396 4.947 4.550 0.003 0.000 0.338 223 Y C 0.037 176.046 175.900 0.180 0.000 1.220 223 Y CA -0.022 58.111 58.100 0.056 0.000 1.430 223 Y CB 0.288 38.733 38.460 -0.024 0.000 1.311 223 Y HN 0.802 nan 8.280 nan 0.000 0.575 224 H N 0.534 119.035 119.070 -0.948 0.000 3.081 224 H HA 0.514 5.072 4.556 0.003 0.000 0.322 224 H C -1.263 173.592 175.328 -0.789 0.000 1.266 224 H CA -0.695 54.948 56.048 -0.675 0.000 1.279 224 H CB 0.015 29.628 29.762 -0.248 0.000 1.954 224 H HN 0.537 nan 8.280 nan 0.000 0.530 225 S N 1.583 116.983 115.700 -0.500 0.000 2.671 225 S HA 0.508 4.979 4.470 0.003 0.000 0.272 225 S C -0.418 174.114 174.600 -0.113 0.000 1.174 225 S CA -0.970 57.048 58.200 -0.303 0.000 1.004 225 S CB 1.209 64.355 63.200 -0.089 0.000 1.077 225 S HN 0.608 nan 8.310 nan 0.000 0.553 226 L N 0.810 122.016 121.223 -0.029 0.000 2.333 226 L HA 0.417 4.759 4.340 0.003 0.000 0.280 226 L C 0.967 177.867 176.870 0.050 0.000 1.004 226 L CA -0.019 54.849 54.840 0.046 0.000 0.820 226 L CB 1.216 43.331 42.059 0.094 0.000 1.247 226 L HN 0.871 nan 8.230 nan 0.000 0.416 227 T N 1.417 116.000 114.554 0.048 0.000 2.849 227 T HA -0.114 4.238 4.350 0.003 0.000 0.270 227 T C 0.074 174.797 174.700 0.038 0.000 1.066 227 T CA 1.619 63.741 62.100 0.037 0.000 1.130 227 T CB -0.295 68.590 68.868 0.029 0.000 0.864 227 T HN 0.609 nan 8.240 nan 0.000 0.481 228 D N -0.567 119.862 120.400 0.049 0.000 2.478 228 D HA 0.282 4.924 4.640 0.003 0.000 0.240 228 D C 0.764 177.107 176.300 0.071 0.000 1.364 228 D CA -0.391 53.637 54.000 0.048 0.000 0.987 228 D CB 0.464 41.286 40.800 0.037 0.000 1.328 228 D HN -0.053 nan 8.370 nan 0.000 0.584 229 L N 1.910 123.176 121.223 0.072 0.000 2.189 229 L HA -0.160 4.182 4.340 0.003 0.000 0.214 229 L C 2.232 179.171 176.870 0.114 0.000 1.097 229 L CA 1.850 56.751 54.840 0.101 0.000 0.764 229 L CB -0.659 41.436 42.059 0.061 0.000 0.900 229 L HN 0.585 nan 8.230 nan 0.000 0.436 230 T N -3.290 111.305 114.554 0.068 0.000 3.098 230 T HA -0.105 4.246 4.350 0.003 0.000 0.266 230 T C 1.987 176.735 174.700 0.080 0.000 1.145 230 T CA 1.024 63.159 62.100 0.059 0.000 1.092 230 T CB -0.467 68.417 68.868 0.026 0.000 0.908 230 T HN 0.453 nan 8.240 nan 0.000 0.526 231 R N 0.253 120.810 120.500 0.095 0.000 2.310 231 R HA 0.447 4.789 4.340 0.003 0.000 0.202 231 R C 0.447 176.802 176.300 0.092 0.000 0.933 231 R CA -0.179 55.964 56.100 0.072 0.000 1.054 231 R CB -1.313 29.020 30.300 0.055 0.000 0.985 231 R HN 0.638 nan 8.270 nan 0.000 0.489 232 F N 1.629 121.603 119.950 0.039 0.000 2.538 232 F HA 0.467 4.996 4.527 0.003 0.000 0.371 232 F C 0.552 176.370 175.800 0.031 0.000 1.087 232 F CA 0.065 58.097 58.000 0.054 0.000 1.250 232 F CB 0.529 39.608 39.000 0.131 0.000 1.110 232 F HN 0.502 nan 8.300 nan 0.000 0.570 233 R N 5.838 125.731 120.500 -1.012 0.000 2.604 233 R HA 0.595 4.937 4.340 0.003 0.000 0.270 233 R C -1.888 173.894 176.300 -0.864 0.000 1.052 233 R CA -0.816 54.861 56.100 -0.706 0.000 0.902 233 R CB 0.509 30.627 30.300 -0.304 0.000 1.233 233 R HN 0.859 nan 8.270 nan 0.000 0.455 234 L N 2.323 123.220 121.223 -0.543 0.000 2.397 234 L HA 0.453 4.795 4.340 0.003 0.000 0.271 234 L C 1.200 177.954 176.870 -0.192 0.000 1.148 234 L CA -0.463 54.172 54.840 -0.341 0.000 0.825 234 L CB 1.700 43.633 42.059 -0.211 0.000 1.117 234 L HN 1.001 nan 8.230 nan 0.000 0.456 235 S N 1.075 116.713 115.700 -0.104 0.000 2.617 235 S HA 0.079 4.551 4.470 0.003 0.000 0.269 235 S C 0.544 175.145 174.600 0.002 0.000 1.292 235 S CA -0.687 57.485 58.200 -0.045 0.000 1.010 235 S CB 1.647 64.842 63.200 -0.008 0.000 0.944 235 S HN 0.630 nan 8.310 nan 0.000 0.536 236 Q N 0.778 120.583 119.800 0.008 0.000 2.234 236 Q HA -0.200 4.142 4.340 0.003 0.000 0.206 236 Q C 1.496 177.530 176.000 0.058 0.000 0.980 236 Q CA 2.150 57.971 55.803 0.030 0.000 0.869 236 Q CB -0.567 28.184 28.738 0.022 0.000 0.912 236 Q HN 0.894 nan 8.270 nan 0.000 0.436 237 D N -0.491 119.946 120.400 0.062 0.000 2.097 237 D HA -0.184 4.458 4.640 0.003 0.000 0.195 237 D C 0.914 177.290 176.300 0.126 0.000 0.989 237 D CA 1.494 55.547 54.000 0.087 0.000 0.827 237 D CB 0.106 40.960 40.800 0.090 0.000 0.966 237 D HN 0.388 nan 8.370 nan 0.000 0.456 238 D N 0.458 120.946 120.400 0.147 0.000 2.117 238 D HA -0.103 4.539 4.640 0.003 0.000 0.198 238 D C 2.396 178.857 176.300 0.267 0.000 0.982 238 D CA 0.433 54.575 54.000 0.237 0.000 0.828 238 D CB -0.119 40.830 40.800 0.248 0.000 0.967 238 D HN 0.393 nan 8.370 nan 0.000 0.464 239 I N 1.609 122.290 120.570 0.186 0.000 2.163 239 I HA -0.278 3.894 4.170 0.003 0.000 0.243 239 I C 2.203 178.416 176.117 0.161 0.000 1.085 239 I CA 0.880 62.287 61.300 0.177 0.000 1.347 239 I CB -0.342 37.721 38.000 0.105 0.000 1.044 239 I HN -0.041 nan 8.210 nan 0.000 0.408 240 N N 1.242 120.015 118.700 0.122 0.000 2.043 240 N HA -0.144 4.598 4.740 0.003 0.000 0.193 240 N C 1.925 177.496 175.510 0.102 0.000 1.037 240 N CA 1.807 54.915 53.050 0.097 0.000 0.851 240 N CB -0.843 37.690 38.487 0.076 0.000 1.027 240 N HN 0.453 nan 8.380 nan 0.000 0.422 241 G N 1.655 110.525 108.800 0.118 0.000 2.514 241 G HA2 -0.250 3.712 3.960 0.003 0.000 0.217 241 G HA3 -0.250 3.712 3.960 0.003 0.000 0.217 241 G C 1.581 176.538 174.900 0.095 0.000 1.198 241 G CA 0.712 45.875 45.100 0.105 0.000 0.780 241 G HN 0.268 nan 8.290 nan 0.000 0.565 242 I N 0.606 121.261 120.570 0.142 0.000 2.394 242 I HA -0.055 4.117 4.170 0.003 0.000 0.251 242 I C 2.769 179.005 176.117 0.198 0.000 1.136 242 I CA 1.159 62.556 61.300 0.162 0.000 1.425 242 I CB -0.207 37.911 38.000 0.198 0.000 1.079 242 I HN 0.259 nan 8.210 nan 0.000 0.425 243 Q N -0.774 119.127 119.800 0.168 0.000 2.297 243 Q HA -0.086 4.256 4.340 0.003 0.000 0.204 243 Q C 2.150 178.195 176.000 0.075 0.000 0.962 243 Q CA 1.289 57.177 55.803 0.141 0.000 0.879 243 Q CB 0.015 28.828 28.738 0.124 0.000 0.947 243 Q HN 0.431 nan 8.270 nan 0.000 0.462 244 S N 0.476 116.203 115.700 0.044 0.000 2.447 244 S HA -0.017 4.455 4.470 0.003 0.000 0.233 244 S C 1.696 176.255 174.600 -0.068 0.000 1.006 244 S CA 0.719 58.919 58.200 0.000 0.000 0.957 244 S CB 0.106 63.309 63.200 0.005 0.000 0.773 244 S HN 0.295 nan 8.310 nan 0.000 0.507 245 L N -1.508 119.633 121.223 -0.137 0.000 2.316 245 L HA 0.189 4.531 4.340 0.003 0.000 0.207 245 L C 1.318 177.847 176.870 -0.568 0.000 1.070 245 L CA 0.837 55.432 54.840 -0.409 0.000 0.820 245 L CB -0.087 41.594 42.059 -0.630 0.000 0.992 245 L HN 0.284 nan 8.230 nan 0.000 0.466 246 Y N -0.342 119.983 120.300 0.042 0.000 2.426 246 Y HA 0.485 5.037 4.550 0.002 0.000 0.249 246 Y C 1.241 177.168 175.900 0.044 0.000 1.103 246 Y CA 0.022 58.149 58.100 0.045 0.000 1.256 246 Y CB 0.381 38.870 38.460 0.049 0.000 1.208 246 Y HN 0.115 nan 8.280 nan 0.000 0.519 247 G N 1.506 110.395 108.800 0.148 0.000 2.795 247 G HA2 -0.166 3.796 3.960 0.003 0.000 0.664 247 G HA3 -0.166 3.796 3.960 0.003 0.000 0.664 247 G C -2.904 172.070 174.900 0.124 0.000 1.381 247 G CA -0.990 44.176 45.100 0.111 0.000 0.853 247 G HN -0.012 nan 8.290 nan 0.000 0.545 248 P HA 0.357 nan 4.420 nan 0.000 0.274 248 P C -2.661 174.688 177.300 0.082 0.000 1.237 248 P CA -1.231 61.922 63.100 0.087 0.000 0.793 248 P CB 0.278 32.018 31.700 0.067 0.000 0.977 249 P HA 0.210 nan 4.420 nan 0.000 0.266 249 P C -2.324 175.008 177.300 0.053 0.000 1.215 249 P CA -0.411 62.729 63.100 0.067 0.000 0.763 249 P CB -0.707 31.032 31.700 0.066 0.000 0.806 250 P HA 0.000 nan 4.420 nan 0.000 0.216 250 P CA 0.000 63.123 63.100 0.038 0.000 0.800 250 P CB 0.000 31.723 31.700 0.038 0.000 0.726