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 1w98_1_B DATA FIRST_RESID 88 DATA SEQUENCE SPLPVLSWAN REEVWKIMLN KEKTYLRDQH FLEQHPLLQP KMRAILLDWL DATA SEQUENCE MEVCEVYKLH RETFYLAQDF FDRYMATQEN VVKTLLQLIG ISSLFIAAKL DATA SEQUENCE EEIYPPKLHQ FAYVTDGACS GDEILTMELM IMKALKWRLS PLTIVSWLNV DATA SEQUENCE YMQVAYLNDL HEVLLPQYPQ QIFIQIAELL DLCVLDVDCL EFPYGILAAS DATA SEQUENCE ALYHFSSSEL MQKVSGYQWC DIENCVKWMV PFAMVIRETG SSKLKHFRGV DATA SEQUENCE ADEDAHNIQT HRDSLDLLDK 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 88 S HA 0.000 nan 4.470 nan 0.000 0.327 88 S C 0.000 174.286 174.600 -0.523 0.000 1.055 88 S CA 0.000 57.889 58.200 -0.519 0.000 1.107 88 S CB 0.000 63.063 63.200 -0.228 0.000 0.593 89 P HA 0.282 nan 4.420 nan 0.000 0.234 89 P C 0.339 177.445 177.300 -0.324 0.000 1.175 89 P CA -0.048 62.771 63.100 -0.469 0.000 0.801 89 P CB 0.112 31.515 31.700 -0.494 0.000 0.891 90 L N 2.822 123.804 121.223 -0.401 0.000 2.456 90 L HA 0.195 4.537 4.340 0.003 0.000 0.272 90 L C -1.711 175.071 176.870 -0.146 0.000 1.189 90 L CA -1.848 52.889 54.840 -0.171 0.000 0.846 90 L CB -0.234 41.771 42.059 -0.089 0.000 1.111 90 L HN -0.024 nan 8.230 nan 0.000 0.475 91 P HA 0.043 nan 4.420 nan 0.000 0.273 91 P C -0.463 176.740 177.300 -0.162 0.000 1.250 91 P CA -0.463 62.553 63.100 -0.139 0.000 0.793 91 P CB 0.574 32.239 31.700 -0.059 0.000 1.011 92 V N 1.341 121.134 119.914 -0.201 0.000 2.584 92 V HA -0.111 4.011 4.120 0.003 0.000 0.303 92 V C 0.896 176.893 176.094 -0.162 0.000 1.035 92 V CA 0.615 62.811 62.300 -0.173 0.000 1.172 92 V CB -0.664 31.067 31.823 -0.153 0.000 0.896 92 V HN 0.302 nan 8.190 nan 0.000 0.486 93 L N 4.971 126.044 121.223 -0.249 0.000 2.357 93 L HA 0.347 4.689 4.340 0.003 0.000 0.273 93 L C 1.248 177.991 176.870 -0.212 0.000 1.080 93 L CA 0.562 55.165 54.840 -0.394 0.000 0.803 93 L CB 1.617 43.120 42.059 -0.926 0.000 1.174 93 L HN 0.815 nan 8.230 nan 0.000 0.443 94 S N 0.575 116.274 115.700 -0.002 0.000 2.558 94 S HA -0.067 4.405 4.470 0.003 0.000 0.217 94 S C 0.899 175.618 174.600 0.198 0.000 0.975 94 S CA 0.130 58.405 58.200 0.124 0.000 0.912 94 S CB -0.405 62.918 63.200 0.204 0.000 0.776 94 S HN 0.782 nan 8.310 nan 0.000 0.526 95 W N 0.547 121.862 121.300 0.025 0.000 2.714 95 W HA 0.808 5.471 4.660 0.004 0.000 0.353 95 W C -0.029 176.503 176.519 0.022 0.000 0.999 95 W CA -0.273 57.085 57.345 0.021 0.000 1.629 95 W CB 0.190 29.662 29.460 0.020 0.000 1.106 95 W HN 0.387 nan 8.180 nan 0.000 0.545 96 A N 1.027 123.590 122.820 -0.428 0.000 2.428 96 A HA 0.329 4.651 4.320 0.003 0.000 0.304 96 A C -1.772 175.600 177.584 -0.353 0.000 1.085 96 A CA -0.781 51.045 52.037 -0.353 0.000 0.605 96 A CB -0.094 18.699 19.000 -0.345 0.000 1.393 96 A HN 0.060 nan 8.150 nan 0.000 0.541 97 N N 0.547 119.115 118.700 -0.219 0.000 2.408 97 N HA 0.177 4.918 4.740 0.003 0.000 0.257 97 N C 1.225 176.635 175.510 -0.167 0.000 1.064 97 N CA 0.071 53.027 53.050 -0.157 0.000 0.952 97 N CB 0.922 39.365 38.487 -0.072 0.000 1.093 97 N HN 0.719 nan 8.380 nan 0.000 0.490 98 R N 3.072 123.459 120.500 -0.187 0.000 2.127 98 R HA -0.153 4.189 4.340 0.003 0.000 0.238 98 R C 0.316 176.623 176.300 0.011 0.000 1.134 98 R CA 1.507 57.526 56.100 -0.136 0.000 0.975 98 R CB -0.052 30.152 30.300 -0.159 0.000 0.865 98 R HN 0.468 nan 8.270 nan 0.000 0.447 99 E N 1.136 121.342 120.200 0.010 0.000 2.047 99 E HA -0.176 4.175 4.350 0.003 0.000 0.191 99 E C 1.915 178.587 176.600 0.121 0.000 0.987 99 E CA 1.654 58.103 56.400 0.081 0.000 0.799 99 E CB -0.176 29.547 29.700 0.038 0.000 0.752 99 E HN 0.546 nan 8.360 nan 0.000 0.449 100 E N 0.440 120.676 120.200 0.059 0.000 2.038 100 E HA -0.196 4.156 4.350 0.003 0.000 0.195 100 E C 2.025 178.680 176.600 0.091 0.000 1.000 100 E CA 1.459 57.895 56.400 0.059 0.000 0.803 100 E CB 0.060 29.773 29.700 0.021 0.000 0.750 100 E HN 0.069 nan 8.360 nan 0.000 0.448 101 V N 1.082 121.049 119.914 0.088 0.000 2.287 101 V HA -0.257 3.864 4.120 0.003 0.000 0.248 101 V C 2.064 178.293 176.094 0.226 0.000 1.053 101 V CA 2.046 64.433 62.300 0.144 0.000 1.027 101 V CB -0.802 31.093 31.823 0.121 0.000 0.646 101 V HN 0.571 nan 8.190 nan 0.000 0.447 102 W N 2.091 123.427 121.300 0.061 0.000 2.388 102 W HA -0.225 4.436 4.660 0.002 0.000 0.294 102 W C 2.486 179.082 176.519 0.129 0.000 1.212 102 W CA 1.953 59.365 57.345 0.112 0.000 1.271 102 W CB 0.030 29.544 29.460 0.090 0.000 1.126 102 W HN 0.412 nan 8.180 nan 0.000 0.535 103 K N 0.615 121.098 120.400 0.138 0.000 2.097 103 K HA -0.176 4.145 4.320 0.003 0.000 0.205 103 K C 1.788 178.382 176.600 -0.009 0.000 1.050 103 K CA 2.185 58.490 56.287 0.030 0.000 0.938 103 K CB -0.977 31.577 32.500 0.091 0.000 0.718 103 K HN 0.201 nan 8.250 nan 0.000 0.442 104 I N 0.739 121.325 120.570 0.026 0.000 2.315 104 I HA -0.197 3.975 4.170 0.003 0.000 0.248 104 I C 2.514 178.631 176.117 -0.000 0.000 1.117 104 I CA 1.251 62.567 61.300 0.027 0.000 1.404 104 I CB -0.174 37.856 38.000 0.051 0.000 1.071 104 I HN 0.225 nan 8.210 nan 0.000 0.419 105 M N -0.042 119.534 119.600 -0.039 0.000 2.080 105 M HA -0.236 4.246 4.480 0.003 0.000 0.260 105 M C 2.327 178.603 176.300 -0.041 0.000 1.068 105 M CA 1.922 57.166 55.300 -0.093 0.000 1.109 105 M CB -0.424 32.072 32.600 -0.173 0.000 1.342 105 M HN 0.226 nan 8.290 nan 0.000 0.405 106 L N -0.364 120.758 121.223 -0.170 0.000 2.083 106 L HA -0.226 4.116 4.340 0.003 0.000 0.209 106 L C 1.818 178.690 176.870 0.002 0.000 1.083 106 L CA 1.128 55.902 54.840 -0.110 0.000 0.752 106 L CB -0.803 41.124 42.059 -0.220 0.000 0.899 106 L HN 0.356 nan 8.230 nan 0.000 0.433 107 N N -0.002 118.700 118.700 0.003 0.000 2.424 107 N HA -0.104 4.637 4.740 0.003 0.000 0.178 107 N C 1.680 177.231 175.510 0.069 0.000 1.060 107 N CA 0.551 53.620 53.050 0.032 0.000 0.901 107 N CB 0.130 38.632 38.487 0.026 0.000 0.979 107 N HN 0.358 nan 8.380 nan 0.000 0.451 108 K N 0.831 121.285 120.400 0.090 0.000 2.116 108 K HA -0.039 4.283 4.320 0.003 0.000 0.203 108 K C 1.640 178.380 176.600 0.233 0.000 1.052 108 K CA 1.053 57.443 56.287 0.172 0.000 0.952 108 K CB -0.156 32.425 32.500 0.134 0.000 0.729 108 K HN 0.070 nan 8.250 nan 0.000 0.446 109 E N 0.982 121.278 120.200 0.160 0.000 2.333 109 E HA -0.172 4.179 4.350 0.003 0.000 0.200 109 E C 1.054 177.712 176.600 0.096 0.000 1.010 109 E CA 1.022 57.513 56.400 0.150 0.000 0.841 109 E CB 0.174 29.991 29.700 0.195 0.000 0.757 109 E HN 0.341 nan 8.360 nan 0.000 0.508 110 K N -0.785 119.666 120.400 0.085 0.000 2.358 110 K HA 0.020 4.342 4.320 0.003 0.000 0.197 110 K C 1.553 178.167 176.600 0.023 0.000 1.025 110 K CA 0.710 57.019 56.287 0.037 0.000 1.104 110 K CB 0.652 33.164 32.500 0.019 0.000 0.855 110 K HN 0.023 nan 8.250 nan 0.000 0.531 111 T N -1.588 112.995 114.554 0.050 0.000 3.022 111 T HA 0.069 4.420 4.350 0.003 0.000 0.250 111 T C -0.059 174.533 174.700 -0.180 0.000 1.060 111 T CA -0.115 61.944 62.100 -0.067 0.000 1.013 111 T CB 0.071 68.878 68.868 -0.102 0.000 0.982 111 T HN -0.015 nan 8.240 nan 0.000 0.508 112 Y N 1.536 121.813 120.300 -0.039 0.000 2.841 112 Y HA 0.559 5.111 4.550 0.003 0.000 0.329 112 Y C -0.338 175.500 175.900 -0.102 0.000 1.062 112 Y CA -1.142 56.926 58.100 -0.053 0.000 1.281 112 Y CB 0.374 38.810 38.460 -0.040 0.000 1.147 112 Y HN 0.122 nan 8.280 nan 0.000 0.521 113 L N 5.039 126.250 121.223 -0.020 0.000 2.331 113 L HA 0.386 4.727 4.340 0.003 0.000 0.278 113 L C -0.272 176.569 176.870 -0.048 0.000 1.106 113 L CA -0.046 54.765 54.840 -0.048 0.000 0.824 113 L CB 0.200 42.223 42.059 -0.060 0.000 1.142 113 L HN 0.386 nan 8.230 nan 0.000 0.443 114 R N 1.853 122.313 120.500 -0.068 0.000 2.740 114 R HA 0.569 4.911 4.340 0.003 0.000 0.282 114 R C -1.191 175.099 176.300 -0.017 0.000 0.969 114 R CA -1.082 54.995 56.100 -0.037 0.000 0.918 114 R CB 1.309 31.573 30.300 -0.060 0.000 1.175 114 R HN 0.377 nan 8.270 nan 0.000 0.464 115 D N 1.633 122.067 120.400 0.057 0.000 2.476 115 D HA 0.073 4.714 4.640 0.003 0.000 0.251 115 D C 0.718 177.068 176.300 0.084 0.000 1.291 115 D CA -0.379 53.659 54.000 0.063 0.000 0.939 115 D CB 1.254 42.121 40.800 0.112 0.000 1.221 115 D HN 0.408 nan 8.370 nan 0.000 0.567 116 Q N 2.675 122.368 119.800 -0.177 0.000 2.297 116 Q HA -0.179 4.162 4.340 0.003 0.000 0.208 116 Q C 0.052 175.795 176.000 -0.428 0.000 0.981 116 Q CA 1.488 57.075 55.803 -0.361 0.000 0.876 116 Q CB -0.553 27.819 28.738 -0.610 0.000 0.921 116 Q HN 0.665 nan 8.270 nan 0.000 0.446 117 H N 0.094 119.132 119.070 -0.054 0.000 2.487 117 H HA 0.165 4.723 4.556 0.003 0.000 0.290 117 H C 0.823 176.126 175.328 -0.043 0.000 1.081 117 H CA -0.165 55.836 56.048 -0.079 0.000 1.116 117 H CB -0.225 29.509 29.762 -0.045 0.000 1.560 117 H HN 0.312 nan 8.280 nan 0.000 0.548 118 F N -0.174 119.819 119.950 0.072 0.000 2.365 118 F HA -0.041 4.487 4.527 0.002 0.000 0.300 118 F C 1.089 176.975 175.800 0.144 0.000 1.090 118 F CA 0.803 58.846 58.000 0.071 0.000 1.408 118 F CB -0.634 38.380 39.000 0.022 0.000 1.060 118 F HN 0.101 nan 8.300 nan 0.000 0.534 119 L N 0.859 121.926 121.223 -0.259 0.000 2.551 119 L HA -0.051 4.290 4.340 0.003 0.000 0.228 119 L C 2.163 179.091 176.870 0.095 0.000 1.153 119 L CA 0.600 55.429 54.840 -0.019 0.000 0.851 119 L CB -0.746 41.185 42.059 -0.214 0.000 0.959 119 L HN 0.234 nan 8.230 nan 0.000 0.451 120 E N 0.220 120.458 120.200 0.062 0.000 2.204 120 E HA -0.248 4.103 4.350 0.003 0.000 0.195 120 E C 1.696 178.306 176.600 0.017 0.000 0.990 120 E CA 0.966 57.390 56.400 0.039 0.000 0.821 120 E CB -0.134 29.579 29.700 0.023 0.000 0.750 120 E HN 0.688 nan 8.360 nan 0.000 0.477 121 Q N 0.132 119.940 119.800 0.014 0.000 2.435 121 Q HA -0.020 4.322 4.340 0.003 0.000 0.207 121 Q C 0.314 176.092 176.000 -0.369 0.000 0.956 121 Q CA 0.628 56.321 55.803 -0.183 0.000 0.917 121 Q CB 0.144 28.727 28.738 -0.259 0.000 0.997 121 Q HN 0.397 nan 8.270 nan 0.000 0.497 122 H N -0.337 118.758 119.070 0.042 0.000 2.418 122 H HA 0.171 4.728 4.556 0.003 0.000 0.238 122 H C -2.011 173.337 175.328 0.033 0.000 1.403 122 H CA -1.911 54.163 56.048 0.044 0.000 1.419 122 H CB 1.111 30.919 29.762 0.078 0.000 1.463 122 H HN 0.068 nan 8.280 nan 0.000 0.515 123 P HA -0.123 nan 4.420 nan 0.000 0.218 123 P C 1.492 178.830 177.300 0.063 0.000 1.148 123 P CA 0.808 63.940 63.100 0.053 0.000 0.822 123 P CB 0.308 32.022 31.700 0.023 0.000 0.784 124 L N -2.223 119.046 121.223 0.076 0.000 2.465 124 L HA -0.030 4.311 4.340 0.003 0.000 0.224 124 L C 1.144 178.061 176.870 0.077 0.000 1.145 124 L CA 0.488 55.369 54.840 0.069 0.000 0.834 124 L CB -0.680 41.419 42.059 0.067 0.000 0.944 124 L HN -0.044 nan 8.230 nan 0.000 0.451 125 L N -0.587 120.697 121.223 0.102 0.000 2.344 125 L HA 0.411 4.753 4.340 0.003 0.000 0.272 125 L C -0.316 176.594 176.870 0.066 0.000 1.035 125 L CA -0.497 54.397 54.840 0.089 0.000 0.807 125 L CB 1.308 43.431 42.059 0.106 0.000 1.237 125 L HN 0.060 nan 8.230 nan 0.000 0.442 126 Q N 1.311 121.144 119.800 0.055 0.000 2.413 126 Q HA 0.320 4.661 4.340 0.003 0.000 0.276 126 Q C -1.958 174.068 176.000 0.044 0.000 1.099 126 Q CA -1.757 54.072 55.803 0.043 0.000 0.814 126 Q CB 2.262 31.026 28.738 0.043 0.000 1.379 126 Q HN 0.278 nan 8.270 nan 0.000 0.436 127 P HA -0.276 nan 4.420 nan 0.000 0.217 127 P C 0.717 178.063 177.300 0.077 0.000 1.148 127 P CA 1.541 64.668 63.100 0.044 0.000 0.828 127 P CB 0.169 31.897 31.700 0.047 0.000 0.783 128 K N -1.045 119.398 120.400 0.072 0.000 2.365 128 K HA -0.012 4.309 4.320 0.003 0.000 0.199 128 K C 1.803 178.446 176.600 0.071 0.000 1.045 128 K CA 1.072 57.405 56.287 0.077 0.000 0.962 128 K CB -0.645 31.894 32.500 0.065 0.000 0.759 128 K HN 0.164 nan 8.250 nan 0.000 0.469 129 M N 1.163 120.804 119.600 0.068 0.000 2.099 129 M HA -0.073 4.409 4.480 0.003 0.000 0.262 129 M C 2.593 178.941 176.300 0.080 0.000 1.067 129 M CA 1.620 56.958 55.300 0.064 0.000 1.124 129 M CB -0.291 32.349 32.600 0.068 0.000 1.353 129 M HN 0.169 nan 8.290 nan 0.000 0.410 130 R N 0.658 121.233 120.500 0.124 0.000 2.091 130 R HA -0.159 4.183 4.340 0.003 0.000 0.238 130 R C 2.084 178.453 176.300 0.114 0.000 1.136 130 R CA 1.796 57.998 56.100 0.170 0.000 0.959 130 R CB -0.248 30.213 30.300 0.268 0.000 0.856 130 R HN 0.373 nan 8.270 nan 0.000 0.437 131 A N 0.771 123.664 122.820 0.122 0.000 1.929 131 A HA -0.061 4.261 4.320 0.003 0.000 0.216 131 A C 2.143 179.794 177.584 0.113 0.000 1.176 131 A CA 1.027 53.141 52.037 0.128 0.000 0.628 131 A CB -0.343 18.738 19.000 0.136 0.000 0.816 131 A HN 0.352 nan 8.150 nan 0.000 0.444 132 I N -0.826 119.798 120.570 0.091 0.000 2.179 132 I HA -0.233 3.939 4.170 0.003 0.000 0.242 132 I C 2.470 178.648 176.117 0.103 0.000 1.088 132 I CA 1.325 62.676 61.300 0.086 0.000 1.357 132 I CB -0.215 37.812 38.000 0.046 0.000 1.051 132 I HN 0.424 nan 8.210 nan 0.000 0.409 133 L N 0.761 122.016 121.223 0.054 0.000 1.994 133 L HA -0.214 4.128 4.340 0.003 0.000 0.208 133 L C 2.334 179.283 176.870 0.132 0.000 1.071 133 L CA 1.888 56.757 54.840 0.050 0.000 0.745 133 L CB -0.442 41.538 42.059 -0.131 0.000 0.892 133 L HN 0.118 nan 8.230 nan 0.000 0.431 134 L N -0.552 120.711 121.223 0.067 0.000 2.046 134 L HA -0.239 4.103 4.340 0.003 0.000 0.208 134 L C 2.307 179.274 176.870 0.161 0.000 1.077 134 L CA 1.754 56.696 54.840 0.170 0.000 0.747 134 L CB -0.855 41.328 42.059 0.207 0.000 0.896 134 L HN 0.430 nan 8.230 nan 0.000 0.432 135 D N -0.626 119.855 120.400 0.136 0.000 2.117 135 D HA -0.281 4.360 4.640 0.003 0.000 0.197 135 D C 2.002 178.365 176.300 0.104 0.000 0.987 135 D CA 1.250 55.327 54.000 0.129 0.000 0.829 135 D CB -0.155 40.756 40.800 0.185 0.000 0.961 135 D HN 0.327 nan 8.370 nan 0.000 0.460 136 W N 0.919 122.188 121.300 -0.051 0.000 2.358 136 W HA -0.107 4.556 4.660 0.004 0.000 0.303 136 W C 1.785 178.250 176.519 -0.090 0.000 1.208 136 W CA 1.286 58.568 57.345 -0.104 0.000 1.274 136 W CB -0.446 28.977 29.460 -0.062 0.000 1.138 136 W HN 0.034 nan 8.180 nan 0.000 0.515 137 L N 0.257 121.417 121.223 -0.104 0.000 2.079 137 L HA -0.312 4.030 4.340 0.003 0.000 0.210 137 L C 2.585 179.298 176.870 -0.261 0.000 1.081 137 L CA 1.798 56.495 54.840 -0.237 0.000 0.752 137 L CB -0.823 41.310 42.059 0.124 0.000 0.896 137 L HN 0.092 nan 8.230 nan 0.000 0.433 138 M N -0.868 118.510 119.600 -0.370 0.000 2.159 138 M HA -0.243 4.239 4.480 0.003 0.000 0.263 138 M C 2.222 178.334 176.300 -0.313 0.000 1.063 138 M CA 1.714 56.701 55.300 -0.522 0.000 1.110 138 M CB -0.385 31.878 32.600 -0.562 0.000 1.374 138 M HN 0.235 nan 8.290 nan 0.000 0.411 139 E N 0.199 120.152 120.200 -0.412 0.000 2.047 139 E HA -0.181 4.171 4.350 0.003 0.000 0.191 139 E C 1.996 178.377 176.600 -0.364 0.000 0.987 139 E CA 1.358 57.468 56.400 -0.482 0.000 0.799 139 E CB 0.041 29.270 29.700 -0.785 0.000 0.752 139 E HN 0.348 nan 8.360 nan 0.000 0.449 140 V N 0.531 120.156 119.914 -0.483 0.000 2.332 140 V HA -0.305 3.817 4.120 0.003 0.000 0.248 140 V C 2.204 178.227 176.094 -0.118 0.000 1.055 140 V CA 2.238 64.344 62.300 -0.324 0.000 1.038 140 V CB -0.684 30.845 31.823 -0.490 0.000 0.651 140 V HN 0.529 nan 8.190 nan 0.000 0.450 141 C N 0.351 119.566 119.300 -0.143 0.000 2.401 141 C HA -0.161 4.300 4.460 0.003 0.000 0.276 141 C C 2.674 177.610 174.990 -0.089 0.000 1.233 141 C CA 1.866 60.846 59.018 -0.064 0.000 1.753 141 C CB -1.275 26.434 27.740 -0.052 0.000 2.029 141 C HN 0.830 nan 8.230 nan 0.000 0.478 142 E N 0.406 120.534 120.200 -0.119 0.000 2.072 142 E HA -0.162 4.190 4.350 0.003 0.000 0.191 142 E C 2.070 178.611 176.600 -0.099 0.000 0.985 142 E CA 1.292 57.633 56.400 -0.097 0.000 0.801 142 E CB 0.020 29.708 29.700 -0.020 0.000 0.750 142 E HN 0.417 nan 8.360 nan 0.000 0.452 143 V N 0.307 120.135 119.914 -0.142 0.000 2.332 143 V HA -0.260 3.861 4.120 0.003 0.000 0.248 143 V C 1.591 177.453 176.094 -0.388 0.000 1.055 143 V CA 1.836 63.981 62.300 -0.258 0.000 1.038 143 V CB -0.542 31.086 31.823 -0.325 0.000 0.651 143 V HN 0.393 nan 8.190 nan 0.000 0.450 144 Y N -0.614 119.594 120.300 -0.153 0.000 2.466 144 Y HA 0.216 4.767 4.550 0.002 0.000 0.272 144 Y C 1.290 177.097 175.900 -0.156 0.000 1.169 144 Y CA -0.260 57.745 58.100 -0.159 0.000 1.285 144 Y CB -0.096 38.237 38.460 -0.213 0.000 1.078 144 Y HN 0.203 nan 8.280 nan 0.000 0.523 145 K N 0.302 120.641 120.400 -0.101 0.000 3.071 145 K HA -0.214 4.108 4.320 0.003 0.000 0.265 145 K C -0.590 175.843 176.600 -0.278 0.000 1.060 145 K CA 0.224 56.357 56.287 -0.257 0.000 0.767 145 K CB -2.170 30.194 32.500 -0.226 0.000 1.241 145 K HN 0.326 nan 8.250 nan 0.000 0.486 146 L N 0.476 121.606 121.223 -0.157 0.000 2.464 146 L HA 0.181 4.522 4.340 0.003 0.000 0.264 146 L C 1.072 177.816 176.870 -0.211 0.000 1.199 146 L CA -0.487 54.290 54.840 -0.105 0.000 0.818 146 L CB 0.186 42.262 42.059 0.027 0.000 1.102 146 L HN 0.103 nan 8.230 nan 0.000 0.473 147 H N 0.051 119.094 119.070 -0.046 0.000 2.615 147 H HA 0.182 4.739 4.556 0.001 0.000 0.363 147 H C 0.749 176.098 175.328 0.034 0.000 1.148 147 H CA -0.166 55.855 56.048 -0.045 0.000 1.401 147 H CB 0.866 30.599 29.762 -0.048 0.000 1.461 147 H HN 0.396 nan 8.280 nan 0.000 0.588 148 R N 1.261 121.876 120.500 0.190 0.000 2.105 148 R HA -0.190 4.152 4.340 0.003 0.000 0.239 148 R C 1.714 178.218 176.300 0.339 0.000 1.135 148 R CA 1.583 57.856 56.100 0.288 0.000 0.967 148 R CB -0.042 30.460 30.300 0.336 0.000 0.861 148 R HN 0.612 nan 8.270 nan 0.000 0.442 149 E N 0.736 121.073 120.200 0.229 0.000 2.118 149 E HA -0.199 4.153 4.350 0.003 0.000 0.195 149 E C 1.981 178.622 176.600 0.068 0.000 0.992 149 E CA 2.080 58.558 56.400 0.129 0.000 0.804 149 E CB -0.240 29.482 29.700 0.036 0.000 0.741 149 E HN 0.289 nan 8.360 nan 0.000 0.458 150 T N -1.452 113.155 114.554 0.089 0.000 2.857 150 T HA -0.143 4.208 4.350 0.003 0.000 0.266 150 T C 1.730 176.419 174.700 -0.018 0.000 1.048 150 T CA 1.160 63.274 62.100 0.024 0.000 1.139 150 T CB -0.600 68.304 68.868 0.060 0.000 0.874 150 T HN 0.279 nan 8.240 nan 0.000 0.455 151 F N 0.892 120.804 119.950 -0.062 0.000 2.075 151 F HA -0.002 4.526 4.527 0.002 0.000 0.297 151 F C 1.872 177.524 175.800 -0.247 0.000 1.113 151 F CA 1.158 59.058 58.000 -0.167 0.000 1.218 151 F CB -0.866 37.997 39.000 -0.229 0.000 0.984 151 F HN 0.222 nan 8.300 nan 0.000 0.472 152 Y N 0.304 120.347 120.300 -0.428 0.000 2.274 152 Y HA -0.199 4.352 4.550 0.002 0.000 0.290 152 Y C 2.391 177.980 175.900 -0.517 0.000 1.145 152 Y CA 1.491 59.277 58.100 -0.523 0.000 1.203 152 Y CB -0.498 37.827 38.460 -0.225 0.000 0.984 152 Y HN 0.099 nan 8.280 nan 0.000 0.533 153 L N -0.973 120.020 121.223 -0.383 0.000 1.989 153 L HA -0.287 4.055 4.340 0.003 0.000 0.211 153 L C 2.723 178.954 176.870 -1.066 0.000 1.071 153 L CA 1.228 55.615 54.840 -0.755 0.000 0.749 153 L CB -0.924 40.696 42.059 -0.732 0.000 0.890 153 L HN 0.236 nan 8.230 nan 0.000 0.431 154 A N -0.635 121.767 122.820 -0.696 0.000 1.908 154 A HA -0.275 4.046 4.320 0.003 0.000 0.218 154 A C 2.285 179.698 177.584 -0.285 0.000 1.181 154 A CA 1.849 53.644 52.037 -0.402 0.000 0.627 154 A CB -0.665 18.202 19.000 -0.223 0.000 0.818 154 A HN 0.497 nan 8.150 nan 0.000 0.445 155 Q N 0.265 119.740 119.800 -0.541 0.000 2.061 155 Q HA -0.275 4.066 4.340 0.003 0.000 0.204 155 Q C 1.704 177.696 176.000 -0.013 0.000 0.984 155 Q CA 2.608 58.202 55.803 -0.349 0.000 0.846 155 Q CB -0.522 27.770 28.738 -0.743 0.000 0.902 155 Q HN 0.652 nan 8.270 nan 0.000 0.421 156 D N -0.763 119.591 120.400 -0.077 0.000 2.097 156 D HA -0.108 4.534 4.640 0.003 0.000 0.197 156 D C 1.944 178.399 176.300 0.259 0.000 0.984 156 D CA 1.306 55.392 54.000 0.144 0.000 0.826 156 D CB -0.361 40.536 40.800 0.161 0.000 0.973 156 D HN 0.366 nan 8.370 nan 0.000 0.460 157 F N -0.620 119.379 119.950 0.081 0.000 2.126 157 F HA -0.136 4.392 4.527 0.002 0.000 0.299 157 F C 2.144 177.993 175.800 0.083 0.000 1.096 157 F CA 0.304 58.340 58.000 0.059 0.000 1.255 157 F CB -0.425 38.586 39.000 0.018 0.000 0.997 157 F HN 0.022 nan 8.300 nan 0.000 0.479 158 F N 1.823 121.885 119.950 0.185 0.000 2.046 158 F HA -0.263 4.266 4.527 0.003 0.000 0.297 158 F C 2.151 177.965 175.800 0.022 0.000 1.123 158 F CA 1.929 60.003 58.000 0.124 0.000 1.199 158 F CB -0.689 38.370 39.000 0.098 0.000 0.972 158 F HN -0.128 nan 8.300 nan 0.000 0.474 159 D N 0.151 120.520 120.400 -0.053 0.000 2.097 159 D HA -0.164 4.477 4.640 0.003 0.000 0.195 159 D C 2.419 178.359 176.300 -0.600 0.000 0.989 159 D CA 1.521 55.286 54.000 -0.391 0.000 0.827 159 D CB -0.446 40.406 40.800 0.086 0.000 0.966 159 D HN 0.335 nan 8.370 nan 0.000 0.456 160 R N -0.556 119.821 120.500 -0.204 0.000 2.096 160 R HA -0.155 4.187 4.340 0.003 0.000 0.235 160 R C 2.327 178.501 176.300 -0.209 0.000 1.127 160 R CA 0.863 56.867 56.100 -0.160 0.000 0.968 160 R CB -0.422 29.893 30.300 0.025 0.000 0.861 160 R HN 0.260 nan 8.270 nan 0.000 0.440 161 Y N 1.153 121.287 120.300 -0.278 0.000 2.114 161 Y HA -0.230 4.321 4.550 0.003 0.000 0.284 161 Y C 2.141 177.846 175.900 -0.324 0.000 1.143 161 Y CA 1.549 59.493 58.100 -0.260 0.000 1.135 161 Y CB -0.142 38.201 38.460 -0.196 0.000 0.980 161 Y HN -0.100 nan 8.280 nan 0.000 0.499 162 M N 0.192 119.377 119.600 -0.692 0.000 2.144 162 M HA -0.243 4.239 4.480 0.003 0.000 0.260 162 M C 2.387 178.441 176.300 -0.409 0.000 1.067 162 M CA 1.746 56.632 55.300 -0.690 0.000 1.095 162 M CB -1.780 30.244 32.600 -0.961 0.000 1.365 162 M HN 0.511 nan 8.290 nan 0.000 0.406 163 A N 0.225 122.720 122.820 -0.541 0.000 2.019 163 A HA -0.123 4.199 4.320 0.003 0.000 0.219 163 A C 2.190 179.656 177.584 -0.196 0.000 1.164 163 A CA 2.106 53.990 52.037 -0.254 0.000 0.644 163 A CB -1.032 17.827 19.000 -0.236 0.000 0.805 163 A HN 0.637 nan 8.150 nan 0.000 0.449 164 T N -3.221 111.161 114.554 -0.287 0.000 3.088 164 T HA 0.093 4.445 4.350 0.003 0.000 0.259 164 T C 0.749 175.285 174.700 -0.273 0.000 1.122 164 T CA 0.297 62.245 62.100 -0.253 0.000 1.095 164 T CB -0.052 68.670 68.868 -0.243 0.000 0.930 164 T HN 0.340 nan 8.240 nan 0.000 0.508 165 Q N 0.329 119.940 119.800 -0.315 0.000 2.241 165 Q HA 0.490 4.832 4.340 0.003 0.000 0.262 165 Q C 0.460 176.332 176.000 -0.213 0.000 1.014 165 Q CA -0.498 55.160 55.803 -0.241 0.000 0.885 165 Q CB 2.139 30.694 28.738 -0.306 0.000 1.311 165 Q HN 0.400 nan 8.270 nan 0.000 0.461 166 E N -0.034 120.036 120.200 -0.217 0.000 2.421 166 E HA 0.164 4.515 4.350 0.003 0.000 0.209 166 E C -0.150 176.241 176.600 -0.348 0.000 0.871 166 E CA 0.109 56.306 56.400 -0.337 0.000 1.064 166 E CB 0.874 30.465 29.700 -0.181 0.000 1.075 166 E HN 0.430 nan 8.360 nan 0.000 0.513 167 N N 1.015 119.651 118.700 -0.107 0.000 2.595 167 N HA 0.125 4.867 4.740 0.003 0.000 0.291 167 N C -0.711 174.894 175.510 0.159 0.000 1.706 167 N CA 0.095 53.148 53.050 0.006 0.000 0.867 167 N CB 2.062 40.544 38.487 -0.009 0.000 1.414 167 N HN -0.148 nan 8.380 nan 0.000 0.492 168 V N 1.082 121.230 119.914 0.390 0.000 2.843 168 V HA 0.129 4.251 4.120 0.003 0.000 0.305 168 V C 0.737 176.942 176.094 0.185 0.000 1.065 168 V CA -0.196 62.264 62.300 0.266 0.000 1.116 168 V CB 1.808 33.754 31.823 0.205 0.000 0.968 168 V HN -0.042 nan 8.190 nan 0.000 0.487 169 V N 4.488 124.476 119.914 0.122 0.000 2.732 169 V HA 0.337 4.459 4.120 0.003 0.000 0.310 169 V C 1.337 177.478 176.094 0.078 0.000 1.053 169 V CA -0.528 61.825 62.300 0.089 0.000 0.957 169 V CB 1.564 33.426 31.823 0.065 0.000 1.018 169 V HN 0.950 nan 8.190 nan 0.000 0.452 170 K N 1.942 122.379 120.400 0.061 0.000 2.107 170 K HA -0.217 4.104 4.320 0.003 0.000 0.211 170 K C 1.576 178.192 176.600 0.027 0.000 1.049 170 K CA 2.645 58.958 56.287 0.043 0.000 0.927 170 K CB -0.454 32.062 32.500 0.026 0.000 0.714 170 K HN 0.983 nan 8.250 nan 0.000 0.452 171 T N -0.892 113.675 114.554 0.023 0.000 3.113 171 T HA -0.023 4.329 4.350 0.003 0.000 0.263 171 T C 1.770 176.482 174.700 0.020 0.000 1.143 171 T CA 0.358 62.462 62.100 0.006 0.000 1.090 171 T CB 0.095 68.966 68.868 0.004 0.000 0.922 171 T HN 0.196 nan 8.240 nan 0.000 0.521 172 L N -0.431 120.823 121.223 0.051 0.000 2.477 172 L HA 0.241 4.582 4.340 0.003 0.000 0.220 172 L C 1.842 178.774 176.870 0.103 0.000 1.106 172 L CA 0.187 55.072 54.840 0.076 0.000 0.851 172 L CB -0.194 41.926 42.059 0.101 0.000 0.994 172 L HN 0.238 nan 8.230 nan 0.000 0.462 173 L N 0.121 121.402 121.223 0.098 0.000 2.012 173 L HA -0.291 4.050 4.340 0.003 0.000 0.210 173 L C 2.518 179.435 176.870 0.078 0.000 1.073 173 L CA 1.850 56.768 54.840 0.131 0.000 0.748 173 L CB -0.932 41.181 42.059 0.089 0.000 0.891 173 L HN 0.359 nan 8.230 nan 0.000 0.431 174 Q N -1.190 118.599 119.800 -0.018 0.000 2.124 174 Q HA -0.233 4.109 4.340 0.003 0.000 0.202 174 Q C 2.251 178.299 176.000 0.079 0.000 0.977 174 Q CA 1.455 57.217 55.803 -0.068 0.000 0.850 174 Q CB -0.129 28.466 28.738 -0.238 0.000 0.901 174 Q HN 0.386 nan 8.270 nan 0.000 0.429 175 L N 0.491 121.758 121.223 0.073 0.000 1.994 175 L HA -0.135 4.207 4.340 0.003 0.000 0.208 175 L C 2.008 178.948 176.870 0.116 0.000 1.071 175 L CA 1.660 56.554 54.840 0.089 0.000 0.745 175 L CB -0.382 41.714 42.059 0.062 0.000 0.892 175 L HN 0.317 nan 8.230 nan 0.000 0.431 176 I N -0.697 119.965 120.570 0.153 0.000 2.286 176 I HA -0.199 3.972 4.170 0.003 0.000 0.248 176 I C 2.398 178.665 176.117 0.250 0.000 1.115 176 I CA 1.231 62.646 61.300 0.192 0.000 1.392 176 I CB -1.054 37.152 38.000 0.343 0.000 1.065 176 I HN 0.417 nan 8.210 nan 0.000 0.418 177 G N 0.965 109.910 108.800 0.242 0.000 2.424 177 G HA2 -0.217 3.744 3.960 0.003 0.000 0.214 177 G HA3 -0.217 3.744 3.960 0.003 0.000 0.214 177 G C 1.589 176.630 174.900 0.234 0.000 1.202 177 G CA 0.351 45.567 45.100 0.194 0.000 0.793 177 G HN 0.215 nan 8.290 nan 0.000 0.534 178 I N 1.588 122.346 120.570 0.313 0.000 2.423 178 I HA -0.116 4.055 4.170 0.003 0.000 0.254 178 I C 2.709 178.927 176.117 0.169 0.000 1.151 178 I CA 1.148 62.624 61.300 0.295 0.000 1.421 178 I CB -0.122 38.110 38.000 0.386 0.000 1.079 178 I HN 0.093 nan 8.210 nan 0.000 0.431 179 S N -0.610 115.167 115.700 0.128 0.000 2.395 179 S HA -0.081 4.391 4.470 0.003 0.000 0.225 179 S C 2.075 176.725 174.600 0.084 0.000 1.027 179 S CA 1.193 59.444 58.200 0.086 0.000 0.965 179 S CB -0.221 63.001 63.200 0.037 0.000 0.812 179 S HN 0.478 nan 8.310 nan 0.000 0.482 180 S N 2.127 117.900 115.700 0.121 0.000 2.370 180 S HA -0.068 4.404 4.470 0.003 0.000 0.226 180 S C 1.811 176.513 174.600 0.170 0.000 1.033 180 S CA 0.950 59.275 58.200 0.208 0.000 1.011 180 S CB -0.492 62.871 63.200 0.270 0.000 0.852 180 S HN 0.298 nan 8.310 nan 0.000 0.457 181 L N 0.992 122.283 121.223 0.113 0.000 2.046 181 L HA -0.025 4.316 4.340 0.003 0.000 0.208 181 L C 1.959 178.812 176.870 -0.029 0.000 1.077 181 L CA 1.604 56.502 54.840 0.096 0.000 0.747 181 L CB -0.861 41.317 42.059 0.199 0.000 0.896 181 L HN 0.271 nan 8.230 nan 0.000 0.432 182 F N 0.188 119.848 119.950 -0.484 0.000 2.095 182 F HA -0.236 4.292 4.527 0.001 0.000 0.298 182 F C 2.249 177.820 175.800 -0.383 0.000 1.104 182 F CA 1.844 59.287 58.000 -0.929 0.000 1.232 182 F CB -0.572 37.911 39.000 -0.862 0.000 0.987 182 F HN 0.099 nan 8.300 nan 0.000 0.475 183 I N 0.334 120.755 120.570 -0.248 0.000 2.163 183 I HA -0.344 3.828 4.170 0.003 0.000 0.243 183 I C 2.701 178.813 176.117 -0.009 0.000 1.085 183 I CA 1.484 62.668 61.300 -0.194 0.000 1.347 183 I CB -1.089 36.870 38.000 -0.069 0.000 1.044 183 I HN 0.216 nan 8.210 nan 0.000 0.408 184 A N 0.592 123.486 122.820 0.123 0.000 1.902 184 A HA -0.137 4.185 4.320 0.003 0.000 0.217 184 A C 2.533 180.126 177.584 0.016 0.000 1.181 184 A CA 1.891 53.974 52.037 0.077 0.000 0.623 184 A CB -0.882 18.059 19.000 -0.099 0.000 0.818 184 A HN 0.438 nan 8.150 nan 0.000 0.443 185 A N -0.256 122.573 122.820 0.014 0.000 1.898 185 A HA -0.119 4.202 4.320 0.003 0.000 0.216 185 A C 2.099 179.686 177.584 0.006 0.000 1.181 185 A CA 1.679 53.761 52.037 0.076 0.000 0.620 185 A CB -0.411 18.754 19.000 0.275 0.000 0.819 185 A HN 0.524 nan 8.150 nan 0.000 0.442 186 K N -0.395 119.932 120.400 -0.121 0.000 2.063 186 K HA -0.074 4.248 4.320 0.003 0.000 0.208 186 K C 1.856 178.407 176.600 -0.082 0.000 1.048 186 K CA 1.368 57.567 56.287 -0.147 0.000 0.928 186 K CB -0.382 31.925 32.500 -0.322 0.000 0.713 186 K HN 0.458 nan 8.250 nan 0.000 0.442 187 L N 0.331 121.524 121.223 -0.050 0.000 2.056 187 L HA -0.195 4.147 4.340 0.003 0.000 0.207 187 L C 2.442 179.297 176.870 -0.025 0.000 1.078 187 L CA 1.222 56.055 54.840 -0.012 0.000 0.749 187 L CB -0.100 41.994 42.059 0.058 0.000 0.901 187 L HN 0.176 nan 8.230 nan 0.000 0.433 188 E N -0.757 119.430 120.200 -0.021 0.000 2.244 188 E HA 0.009 4.360 4.350 0.003 0.000 0.196 188 E C 0.371 176.935 176.600 -0.060 0.000 0.939 188 E CA 0.233 56.608 56.400 -0.041 0.000 0.884 188 E CB 0.430 30.115 29.700 -0.025 0.000 0.850 188 E HN 0.144 nan 8.360 nan 0.000 0.481 189 E N 0.508 120.700 120.200 -0.014 0.000 2.313 189 E HA 0.131 4.483 4.350 0.003 0.000 0.272 189 E C 1.336 177.892 176.600 -0.074 0.000 1.038 189 E CA -0.202 56.199 56.400 0.001 0.000 0.863 189 E CB 1.177 30.930 29.700 0.088 0.000 1.060 189 E HN 0.175 nan 8.360 nan 0.000 0.402 190 I N 0.887 121.376 120.570 -0.135 0.000 2.142 190 I HA -0.264 3.908 4.170 0.003 0.000 0.240 190 I C 0.330 176.160 176.117 -0.477 0.000 1.078 190 I CA 1.460 62.550 61.300 -0.350 0.000 1.343 190 I CB -0.065 37.677 38.000 -0.431 0.000 1.046 190 I HN 0.380 nan 8.210 nan 0.000 0.405 191 Y N 1.990 122.312 120.300 0.038 0.000 2.863 191 Y HA 0.368 4.920 4.550 0.003 0.000 0.348 191 Y C -2.065 173.873 175.900 0.063 0.000 1.028 191 Y CA -3.192 54.936 58.100 0.045 0.000 1.213 191 Y CB -0.352 38.132 38.460 0.039 0.000 1.120 191 Y HN 0.044 nan 8.280 nan 0.000 0.598 192 P HA 0.233 nan 4.420 nan 0.000 0.274 192 P C -2.665 174.752 177.300 0.194 0.000 1.237 192 P CA -1.525 61.691 63.100 0.192 0.000 0.793 192 P CB 0.792 32.602 31.700 0.183 0.000 0.977 193 P HA 0.091 nan 4.420 nan 0.000 0.268 193 P C 0.065 177.474 177.300 0.181 0.000 1.208 193 P CA 0.234 63.292 63.100 -0.070 0.000 0.777 193 P CB 0.226 31.475 31.700 -0.751 0.000 0.875 194 K N 1.833 122.224 120.400 -0.015 0.000 2.168 194 K HA 0.088 4.409 4.320 0.003 0.000 0.258 194 K C 1.182 177.806 176.600 0.040 0.000 1.010 194 K CA -0.492 55.821 56.287 0.043 0.000 0.929 194 K CB 0.147 32.586 32.500 -0.100 0.000 0.998 194 K HN 0.338 nan 8.250 nan 0.000 0.479 195 L N 3.137 124.412 121.223 0.086 0.000 2.043 195 L HA -0.258 4.083 4.340 0.003 0.000 0.212 195 L C 2.479 179.289 176.870 -0.100 0.000 1.075 195 L CA 1.985 56.692 54.840 -0.221 0.000 0.752 195 L CB -0.723 41.199 42.059 -0.229 0.000 0.891 195 L HN 0.812 nan 8.230 nan 0.000 0.432 196 H N -1.257 117.813 119.070 -0.000 0.000 2.489 196 H HA -0.150 4.407 4.556 0.002 0.000 0.293 196 H C 1.718 177.071 175.328 0.042 0.000 1.066 196 H CA 1.543 57.603 56.048 0.021 0.000 1.305 196 H CB -0.356 29.419 29.762 0.022 0.000 1.386 196 H HN 0.605 nan 8.280 nan 0.000 0.551 197 Q N -0.095 119.431 119.800 -0.456 0.000 2.137 197 Q HA 0.010 4.352 4.340 0.003 0.000 0.198 197 Q C 1.890 177.733 176.000 -0.261 0.000 0.960 197 Q CA 0.987 56.575 55.803 -0.360 0.000 0.847 197 Q CB -0.003 28.390 28.738 -0.574 0.000 0.915 197 Q HN 0.379 nan 8.270 nan 0.000 0.448 198 F N 0.594 120.385 119.950 -0.264 0.000 2.234 198 F HA -0.142 4.386 4.527 0.003 0.000 0.299 198 F C 2.304 178.062 175.800 -0.071 0.000 1.087 198 F CA 0.901 58.779 58.000 -0.204 0.000 1.340 198 F CB -0.316 38.494 39.000 -0.317 0.000 1.031 198 F HN 0.079 nan 8.300 nan 0.000 0.500 199 A N -0.568 122.313 122.820 0.101 0.000 1.873 199 A HA -0.256 4.065 4.320 0.003 0.000 0.215 199 A C 2.041 179.715 177.584 0.150 0.000 1.186 199 A CA 1.537 53.637 52.037 0.106 0.000 0.616 199 A CB -1.457 17.598 19.000 0.092 0.000 0.823 199 A HN 0.488 nan 8.150 nan 0.000 0.442 200 Y N -0.051 120.280 120.300 0.053 0.000 2.128 200 Y HA -0.165 4.387 4.550 0.004 0.000 0.284 200 Y C 2.348 178.304 175.900 0.095 0.000 1.154 200 Y CA 2.053 60.196 58.100 0.072 0.000 1.149 200 Y CB -0.347 38.160 38.460 0.078 0.000 0.976 200 Y HN 0.090 nan 8.280 nan 0.000 0.505 201 V N 0.402 120.421 119.914 0.174 0.000 3.078 201 V HA -0.172 3.950 4.120 0.003 0.000 0.265 201 V C 2.041 178.260 176.094 0.210 0.000 1.122 201 V CA 2.221 64.609 62.300 0.146 0.000 1.141 201 V CB -0.917 31.036 31.823 0.216 0.000 0.735 201 V HN 0.784 nan 8.190 nan 0.000 0.498 202 T N -3.509 111.160 114.554 0.192 0.000 3.148 202 T HA -0.011 4.340 4.350 0.003 0.000 0.253 202 T C 1.084 175.793 174.700 0.015 0.000 1.134 202 T CA 0.687 62.890 62.100 0.171 0.000 1.051 202 T CB -0.315 68.632 68.868 0.132 0.000 0.959 202 T HN 0.508 nan 8.240 nan 0.000 0.525 203 D N 0.461 120.820 120.400 -0.068 0.000 2.981 203 D HA -0.156 4.485 4.640 0.003 0.000 0.223 203 D C 1.110 177.362 176.300 -0.080 0.000 1.151 203 D CA 1.671 55.593 54.000 -0.129 0.000 0.827 203 D CB -1.541 39.206 40.800 -0.090 0.000 1.101 203 D HN 0.958 nan 8.370 nan 0.000 0.426 204 G N -1.938 106.834 108.800 -0.047 0.000 2.238 204 G HA2 -0.156 3.806 3.960 0.003 0.000 0.217 204 G HA3 -0.156 3.806 3.960 0.003 0.000 0.217 204 G C 1.232 176.126 174.900 -0.011 0.000 0.996 204 G CA 0.976 46.065 45.100 -0.020 0.000 0.632 204 G HN 1.267 nan 8.290 nan 0.000 0.503 205 A N -0.730 122.078 122.820 -0.020 0.000 2.014 205 A HA 0.420 4.742 4.320 0.003 0.000 0.218 205 A C 1.224 178.806 177.584 -0.003 0.000 1.163 205 A CA 1.809 53.831 52.037 -0.024 0.000 0.652 205 A CB -0.260 18.704 19.000 -0.059 0.000 0.808 205 A HN 1.206 nan 8.150 nan 0.000 0.449 206 C N -0.025 119.285 119.300 0.017 0.000 2.498 206 C HA 0.666 5.127 4.460 0.003 0.000 0.316 206 C C 0.541 175.550 174.990 0.030 0.000 1.209 206 C CA -0.785 58.250 59.018 0.027 0.000 1.518 206 C CB 1.089 28.856 27.740 0.045 0.000 2.147 206 C HN 0.524 nan 8.230 nan 0.000 0.483 207 S N 1.513 117.226 115.700 0.023 0.000 2.687 207 S HA 0.607 5.079 4.470 0.003 0.000 0.283 207 S C 1.143 175.747 174.600 0.007 0.000 1.170 207 S CA 0.188 58.402 58.200 0.023 0.000 1.008 207 S CB 1.302 64.515 63.200 0.021 0.000 1.026 207 S HN 1.089 nan 8.310 nan 0.000 0.541 208 G N 0.720 109.523 108.800 0.005 0.000 2.476 208 G HA2 -0.224 3.738 3.960 0.003 0.000 0.218 208 G HA3 -0.224 3.738 3.960 0.003 0.000 0.218 208 G C 0.887 175.775 174.900 -0.021 0.000 1.164 208 G CA 0.972 46.055 45.100 -0.029 0.000 0.768 208 G HN 0.774 nan 8.290 nan 0.000 0.560 209 D N 0.550 120.954 120.400 0.006 0.000 2.149 209 D HA -0.068 4.573 4.640 0.003 0.000 0.198 209 D C 2.434 178.743 176.300 0.013 0.000 0.990 209 D CA 0.948 54.958 54.000 0.015 0.000 0.839 209 D CB -0.146 40.666 40.800 0.020 0.000 0.948 209 D HN 0.503 nan 8.370 nan 0.000 0.460 210 E N -0.053 120.153 120.200 0.009 0.000 2.107 210 E HA -0.064 4.287 4.350 0.003 0.000 0.191 210 E C 2.310 178.913 176.600 0.005 0.000 0.982 210 E CA 0.275 56.682 56.400 0.011 0.000 0.809 210 E CB 0.076 29.785 29.700 0.014 0.000 0.756 210 E HN 0.266 nan 8.360 nan 0.000 0.459 211 I N 0.697 121.259 120.570 -0.013 0.000 2.226 211 I HA -0.260 3.911 4.170 0.003 0.000 0.245 211 I C 2.028 178.161 176.117 0.027 0.000 1.100 211 I CA 0.589 61.873 61.300 -0.026 0.000 1.374 211 I CB -0.076 37.840 38.000 -0.141 0.000 1.057 211 I HN 0.111 nan 8.210 nan 0.000 0.413 212 L N 0.224 121.466 121.223 0.032 0.000 2.012 212 L HA -0.236 4.106 4.340 0.003 0.000 0.210 212 L C 2.619 179.517 176.870 0.046 0.000 1.073 212 L CA 2.094 56.982 54.840 0.081 0.000 0.748 212 L CB -1.539 40.562 42.059 0.069 0.000 0.891 212 L HN 0.243 nan 8.230 nan 0.000 0.431 213 T N -1.198 113.370 114.554 0.023 0.000 2.708 213 T HA -0.254 4.097 4.350 0.003 0.000 0.266 213 T C 1.850 176.539 174.700 -0.019 0.000 1.037 213 T CA 1.740 63.846 62.100 0.009 0.000 1.146 213 T CB -0.223 68.652 68.868 0.012 0.000 0.865 213 T HN 0.180 nan 8.240 nan 0.000 0.435 214 M N 2.041 121.625 119.600 -0.026 0.000 2.132 214 M HA -0.082 4.400 4.480 0.003 0.000 0.263 214 M C 2.216 178.433 176.300 -0.140 0.000 1.065 214 M CA 1.629 56.883 55.300 -0.077 0.000 1.122 214 M CB -0.514 32.057 32.600 -0.049 0.000 1.365 214 M HN 0.433 nan 8.290 nan 0.000 0.411 215 E N -0.505 119.650 120.200 -0.075 0.000 2.110 215 E HA -0.224 4.128 4.350 0.003 0.000 0.193 215 E C 1.935 178.406 176.600 -0.216 0.000 0.988 215 E CA 1.653 57.977 56.400 -0.126 0.000 0.804 215 E CB -0.925 28.757 29.700 -0.030 0.000 0.745 215 E HN 0.586 nan 8.360 nan 0.000 0.458 216 L N 0.048 121.186 121.223 -0.141 0.000 2.056 216 L HA -0.118 4.224 4.340 0.003 0.000 0.207 216 L C 2.792 179.531 176.870 -0.218 0.000 1.078 216 L CA 1.261 56.007 54.840 -0.157 0.000 0.749 216 L CB -0.261 41.777 42.059 -0.035 0.000 0.901 216 L HN 0.224 nan 8.230 nan 0.000 0.433 217 M N -0.626 118.867 119.600 -0.179 0.000 2.065 217 M HA -0.258 4.224 4.480 0.003 0.000 0.259 217 M C 2.256 178.393 176.300 -0.273 0.000 1.069 217 M CA 1.958 57.163 55.300 -0.158 0.000 1.110 217 M CB -0.446 32.097 32.600 -0.094 0.000 1.328 217 M HN 0.141 nan 8.290 nan 0.000 0.405 218 I N 0.045 120.298 120.570 -0.529 0.000 2.091 218 I HA -0.376 3.796 4.170 0.003 0.000 0.239 218 I C 2.559 178.381 176.117 -0.490 0.000 1.061 218 I CA 1.682 62.592 61.300 -0.651 0.000 1.317 218 I CB -0.413 37.201 38.000 -0.643 0.000 1.031 218 I HN 0.358 nan 8.210 nan 0.000 0.401 219 M N 0.043 119.262 119.600 -0.636 0.000 2.117 219 M HA -0.222 4.260 4.480 0.003 0.000 0.262 219 M C 2.267 177.907 176.300 -1.100 0.000 1.065 219 M CA 1.824 56.530 55.300 -0.990 0.000 1.114 219 M CB -0.454 31.296 32.600 -1.416 0.000 1.361 219 M HN 0.150 nan 8.290 nan 0.000 0.408 220 K N 0.345 120.283 120.400 -0.771 0.000 2.097 220 K HA -0.032 4.290 4.320 0.003 0.000 0.205 220 K C 2.115 178.567 176.600 -0.247 0.000 1.050 220 K CA 1.369 57.385 56.287 -0.452 0.000 0.938 220 K CB -0.272 32.137 32.500 -0.152 0.000 0.718 220 K HN 0.280 nan 8.250 nan 0.000 0.442 221 A N 1.435 124.157 122.820 -0.164 0.000 1.969 221 A HA -0.066 4.255 4.320 0.003 0.000 0.218 221 A C 1.935 179.468 177.584 -0.084 0.000 1.169 221 A CA 1.058 53.071 52.037 -0.041 0.000 0.635 221 A CB -0.450 18.651 19.000 0.168 0.000 0.810 221 A HN 0.164 nan 8.150 nan 0.000 0.445 222 L N -1.162 119.961 121.223 -0.167 0.000 2.599 222 L HA 0.024 4.365 4.340 0.003 0.000 0.230 222 L C 0.185 176.960 176.870 -0.158 0.000 1.141 222 L CA 0.040 54.781 54.840 -0.165 0.000 0.877 222 L CB -0.124 41.806 42.059 -0.215 0.000 1.009 222 L HN 0.246 nan 8.230 nan 0.000 0.447 223 K N -0.920 119.385 120.400 -0.158 0.000 3.071 223 K HA -0.244 4.078 4.320 0.003 0.000 0.265 223 K C -0.368 176.297 176.600 0.110 0.000 1.060 223 K CA 0.855 57.135 56.287 -0.013 0.000 0.767 223 K CB -2.391 30.108 32.500 -0.000 0.000 1.241 223 K HN 0.542 nan 8.250 nan 0.000 0.486 224 W N -0.782 120.456 121.300 -0.103 0.000 4.233 224 W HA -0.258 4.403 4.660 0.002 0.000 0.328 224 W C 0.366 176.831 176.519 -0.089 0.000 1.212 224 W CA 0.469 57.747 57.345 -0.111 0.000 0.752 224 W CB -1.397 28.012 29.460 -0.085 0.000 2.277 224 W HN 0.105 nan 8.180 nan 0.000 1.465 225 R N 1.652 122.172 120.500 0.033 0.000 2.408 225 R HA 0.343 4.684 4.340 0.003 0.000 0.308 225 R C 0.489 176.890 176.300 0.169 0.000 1.210 225 R CA -0.043 56.096 56.100 0.065 0.000 1.115 225 R CB -0.263 29.942 30.300 -0.159 0.000 1.127 225 R HN 0.345 nan 8.270 nan 0.000 0.523 226 L N 0.247 121.582 121.223 0.187 0.000 3.229 226 L HA 0.237 4.579 4.340 0.003 0.000 0.286 226 L C 0.146 177.218 176.870 0.337 0.000 1.239 226 L CA 0.131 55.046 54.840 0.124 0.000 1.035 226 L CB 0.767 42.743 42.059 -0.138 0.000 1.408 226 L HN 0.211 nan 8.230 nan 0.000 0.593 227 S N 1.408 117.289 115.700 0.301 0.000 2.383 227 S HA 0.285 4.757 4.470 0.003 0.000 0.227 227 S C -2.322 172.146 174.600 -0.220 0.000 1.261 227 S CA -0.831 57.434 58.200 0.107 0.000 1.262 227 S CB 0.285 63.555 63.200 0.116 0.000 0.992 227 S HN 0.093 nan 8.310 nan 0.000 0.491 228 P HA 0.240 nan 4.420 nan 0.000 0.276 228 P C -0.630 176.447 177.300 -0.372 0.000 1.252 228 P CA -0.556 62.030 63.100 -0.857 0.000 0.802 228 P CB 0.878 32.280 31.700 -0.496 0.000 1.035 229 L N 1.668 122.705 121.223 -0.310 0.000 2.295 229 L HA 0.193 4.534 4.340 0.003 0.000 0.288 229 L C 1.469 178.365 176.870 0.043 0.000 1.079 229 L CA -0.296 54.401 54.840 -0.239 0.000 0.830 229 L CB 0.247 42.076 42.059 -0.384 0.000 1.200 229 L HN 0.488 nan 8.230 nan 0.000 0.438 230 T N -0.839 113.701 114.554 -0.022 0.000 2.788 230 T HA 0.303 4.654 4.350 0.003 0.000 0.280 230 T C 1.508 176.188 174.700 -0.034 0.000 0.984 230 T CA -0.637 61.476 62.100 0.022 0.000 0.972 230 T CB 1.262 70.085 68.868 -0.076 0.000 1.039 230 T HN 0.362 nan 8.240 nan 0.000 0.530 231 I N 0.309 120.642 120.570 -0.395 0.000 2.163 231 I HA -0.154 4.018 4.170 0.003 0.000 0.243 231 I C 2.707 178.604 176.117 -0.367 0.000 1.085 231 I CA 1.258 62.318 61.300 -0.401 0.000 1.347 231 I CB -0.508 37.087 38.000 -0.674 0.000 1.044 231 I HN 0.490 nan 8.210 nan 0.000 0.408 232 V N 0.573 120.089 119.914 -0.663 0.000 2.667 232 V HA -0.199 3.922 4.120 0.003 0.000 0.252 232 V C 2.606 178.643 176.094 -0.096 0.000 1.065 232 V CA 2.059 64.141 62.300 -0.363 0.000 1.083 232 V CB -0.239 31.416 31.823 -0.281 0.000 0.692 232 V HN 0.638 nan 8.190 nan 0.000 0.468 233 S N -1.558 114.063 115.700 -0.133 0.000 2.402 233 S HA -0.240 4.232 4.470 0.003 0.000 0.229 233 S C 1.670 176.156 174.600 -0.189 0.000 1.021 233 S CA 1.384 59.495 58.200 -0.149 0.000 0.974 233 S CB -0.832 62.215 63.200 -0.256 0.000 0.800 233 S HN 0.745 nan 8.310 nan 0.000 0.484 234 W N 0.909 122.083 121.300 -0.210 0.000 2.388 234 W HA 0.158 4.820 4.660 0.003 0.000 0.294 234 W C 2.241 178.346 176.519 -0.691 0.000 1.212 234 W CA 0.117 57.194 57.345 -0.447 0.000 1.271 234 W CB -0.399 28.826 29.460 -0.391 0.000 1.126 234 W HN 0.320 nan 8.180 nan 0.000 0.535 235 L N 0.970 122.129 121.223 -0.107 0.000 2.046 235 L HA -0.177 4.165 4.340 0.003 0.000 0.208 235 L C 1.677 178.631 176.870 0.140 0.000 1.077 235 L CA 2.084 56.912 54.840 -0.021 0.000 0.747 235 L CB -1.214 40.787 42.059 -0.097 0.000 0.896 235 L HN -0.057 nan 8.230 nan 0.000 0.432 236 N N -0.978 117.857 118.700 0.226 0.000 2.018 236 N HA -0.228 4.514 4.740 0.003 0.000 0.196 236 N C 1.804 177.425 175.510 0.186 0.000 1.043 236 N CA 2.321 55.523 53.050 0.252 0.000 0.856 236 N CB -0.375 38.226 38.487 0.189 0.000 1.042 236 N HN 0.221 nan 8.380 nan 0.000 0.423 237 V N 0.437 120.417 119.914 0.109 0.000 2.231 237 V HA -0.347 3.775 4.120 0.003 0.000 0.250 237 V C 1.636 177.933 176.094 0.338 0.000 1.058 237 V CA 1.845 64.263 62.300 0.195 0.000 1.022 237 V CB -1.039 30.896 31.823 0.187 0.000 0.640 237 V HN 0.452 nan 8.190 nan 0.000 0.445 238 Y N -1.546 118.928 120.300 0.289 0.000 2.165 238 Y HA -0.261 4.291 4.550 0.003 0.000 0.286 238 Y C 2.780 178.787 175.900 0.177 0.000 1.155 238 Y CA 1.030 59.269 58.100 0.232 0.000 1.164 238 Y CB -0.289 38.309 38.460 0.230 0.000 0.978 238 Y HN 0.198 nan 8.280 nan 0.000 0.513 239 M N -0.201 119.569 119.600 0.282 0.000 2.175 239 M HA -0.209 4.273 4.480 0.003 0.000 0.264 239 M C 2.054 178.548 176.300 0.324 0.000 1.063 239 M CA 1.357 56.745 55.300 0.147 0.000 1.119 239 M CB -0.884 31.499 32.600 -0.361 0.000 1.377 239 M HN 0.316 nan 8.290 nan 0.000 0.415 240 Q N 0.021 120.037 119.800 0.360 0.000 2.050 240 Q HA -0.093 4.249 4.340 0.003 0.000 0.202 240 Q C 2.352 178.543 176.000 0.318 0.000 0.980 240 Q CA 1.377 57.420 55.803 0.400 0.000 0.840 240 Q CB -0.763 28.170 28.738 0.326 0.000 0.898 240 Q HN 0.387 nan 8.270 nan 0.000 0.424 241 V N 1.114 121.192 119.914 0.274 0.000 2.358 241 V HA -0.241 3.881 4.120 0.003 0.000 0.246 241 V C 2.420 178.605 176.094 0.152 0.000 1.047 241 V CA 1.596 64.017 62.300 0.201 0.000 1.035 241 V CB -1.228 30.695 31.823 0.166 0.000 0.658 241 V HN 0.320 nan 8.190 nan 0.000 0.452 242 A N -1.066 121.848 122.820 0.155 0.000 1.927 242 A HA -0.249 4.072 4.320 0.003 0.000 0.220 242 A C 1.798 179.290 177.584 -0.154 0.000 1.185 242 A CA 2.035 54.070 52.037 -0.003 0.000 0.639 242 A CB -0.670 18.344 19.000 0.023 0.000 0.820 242 A HN 0.650 nan 8.150 nan 0.000 0.451 243 Y N -1.604 118.772 120.300 0.127 0.000 2.720 243 Y HA 0.426 4.978 4.550 0.004 0.000 0.277 243 Y C 0.129 176.082 175.900 0.089 0.000 1.144 243 Y CA -0.950 57.218 58.100 0.113 0.000 1.221 243 Y CB 0.219 38.773 38.460 0.156 0.000 1.163 243 Y HN 0.216 nan 8.280 nan 0.000 0.537 244 L N 2.006 123.326 121.223 0.163 0.000 2.410 244 L HA 0.142 4.484 4.340 0.003 0.000 0.273 244 L C 0.144 177.022 176.870 0.013 0.000 1.152 244 L CA 0.209 55.115 54.840 0.111 0.000 0.855 244 L CB 0.146 42.291 42.059 0.144 0.000 1.129 244 L HN 0.226 nan 8.230 nan 0.000 0.463 245 N N 2.597 121.262 118.700 -0.057 0.000 2.418 245 N HA 0.072 4.814 4.740 0.003 0.000 0.283 245 N C 0.415 175.702 175.510 -0.372 0.000 1.267 245 N CA -0.037 52.934 53.050 -0.132 0.000 0.975 245 N CB 0.419 38.860 38.487 -0.077 0.000 1.167 245 N HN 0.695 nan 8.380 nan 0.000 0.581 246 D N -0.150 120.089 120.400 -0.269 0.000 2.363 246 D HA -0.075 4.566 4.640 0.003 0.000 0.220 246 D C 0.078 176.209 176.300 -0.282 0.000 0.994 246 D CA 0.356 54.167 54.000 -0.315 0.000 0.890 246 D CB 0.083 40.825 40.800 -0.097 0.000 0.906 246 D HN 0.293 nan 8.370 nan 0.000 0.530 247 L N 2.166 123.264 121.223 -0.208 0.000 2.315 247 L HA 0.168 4.510 4.340 0.003 0.000 0.278 247 L C 0.320 177.140 176.870 -0.083 0.000 1.088 247 L CA -0.483 54.303 54.840 -0.089 0.000 0.899 247 L CB 0.529 42.570 42.059 -0.029 0.000 1.277 247 L HN -0.045 nan 8.230 nan 0.000 0.431 248 H N 2.320 121.420 119.070 0.050 0.000 3.268 248 H HA 0.083 4.641 4.556 0.003 0.000 0.213 248 H C -0.136 175.247 175.328 0.091 0.000 1.858 248 H CA -0.058 56.028 56.048 0.062 0.000 1.386 248 H CB 0.022 29.809 29.762 0.042 0.000 1.734 248 H HN 0.454 nan 8.280 nan 0.000 0.612 249 E N 1.355 121.655 120.200 0.166 0.000 2.081 249 E HA 0.116 4.467 4.350 0.003 0.000 0.276 249 E C 0.817 177.529 176.600 0.187 0.000 0.950 249 E CA -0.546 55.962 56.400 0.179 0.000 0.776 249 E CB 0.775 30.547 29.700 0.120 0.000 1.094 249 E HN 0.177 nan 8.360 nan 0.000 0.402 250 V N 3.435 123.510 119.914 0.268 0.000 2.951 250 V HA -0.029 4.093 4.120 0.003 0.000 0.255 250 V C 1.812 178.007 176.094 0.168 0.000 1.088 250 V CA 0.725 63.180 62.300 0.258 0.000 1.109 250 V CB -0.639 31.397 31.823 0.355 0.000 0.724 250 V HN 0.632 nan 8.190 nan 0.000 0.471 251 L N -0.393 120.885 121.223 0.091 0.000 2.418 251 L HA 0.232 4.573 4.340 0.003 0.000 0.218 251 L C 1.029 177.863 176.870 -0.059 0.000 1.125 251 L CA 0.535 55.323 54.840 -0.086 0.000 0.835 251 L CB 0.168 42.052 42.059 -0.291 0.000 0.953 251 L HN 0.299 nan 8.230 nan 0.000 0.454 252 L N 2.480 123.696 121.223 -0.011 0.000 2.278 252 L HA 0.279 4.621 4.340 0.003 0.000 0.287 252 L C -1.944 174.905 176.870 -0.035 0.000 1.072 252 L CA -1.695 53.127 54.840 -0.029 0.000 0.819 252 L CB 0.688 42.738 42.059 -0.014 0.000 1.176 252 L HN -0.202 nan 8.230 nan 0.000 0.435 253 P HA -0.030 nan 4.420 nan 0.000 0.261 253 P C -0.959 176.211 177.300 -0.215 0.000 1.183 253 P CA 0.189 63.182 63.100 -0.178 0.000 0.761 253 P CB 0.524 32.082 31.700 -0.236 0.000 0.785 254 Q N 2.092 121.758 119.800 -0.222 0.000 2.507 254 Q HA 0.173 4.515 4.340 0.003 0.000 0.317 254 Q C -1.134 174.802 176.000 -0.107 0.000 0.798 254 Q CA -0.411 55.309 55.803 -0.139 0.000 1.063 254 Q CB 0.293 29.026 28.738 -0.008 0.000 1.410 254 Q HN 0.545 nan 8.270 nan 0.000 0.386 255 Y N -3.182 116.981 120.300 -0.228 0.000 2.576 255 Y HA 0.860 5.413 4.550 0.004 0.000 0.346 255 Y C -2.892 172.683 175.900 -0.542 0.000 1.018 255 Y CA -3.583 54.209 58.100 -0.514 0.000 1.050 255 Y CB -0.018 38.273 38.460 -0.283 0.000 1.280 255 Y HN -0.097 nan 8.280 nan 0.000 0.474 256 P HA 0.129 nan 4.420 nan 0.000 0.265 256 P C 0.115 177.413 177.300 -0.003 0.000 1.222 256 P CA 0.143 63.119 63.100 -0.207 0.000 0.767 256 P CB 0.905 32.479 31.700 -0.210 0.000 0.801 257 Q N 2.268 121.992 119.800 -0.127 0.000 2.077 257 Q HA -0.309 4.032 4.340 0.003 0.000 0.206 257 Q C 1.809 177.892 176.000 0.138 0.000 0.989 257 Q CA 1.643 57.376 55.803 -0.117 0.000 0.853 257 Q CB -0.243 28.419 28.738 -0.128 0.000 0.907 257 Q HN 0.507 nan 8.270 nan 0.000 0.418 258 Q N 0.823 120.677 119.800 0.091 0.000 2.224 258 Q HA -0.069 4.272 4.340 0.003 0.000 0.203 258 Q C 1.690 177.751 176.000 0.101 0.000 0.970 258 Q CA 1.139 57.006 55.803 0.105 0.000 0.865 258 Q CB 0.026 28.805 28.738 0.068 0.000 0.922 258 Q HN 0.431 nan 8.270 nan 0.000 0.445 259 I N -0.478 120.153 120.570 0.101 0.000 2.480 259 I HA -0.115 4.057 4.170 0.003 0.000 0.251 259 I C 1.762 177.885 176.117 0.010 0.000 1.124 259 I CA 0.420 61.756 61.300 0.059 0.000 1.444 259 I CB -0.233 37.834 38.000 0.113 0.000 1.098 259 I HN 0.243 nan 8.210 nan 0.000 0.428 260 F N 1.923 121.845 119.950 -0.045 0.000 2.065 260 F HA -0.313 4.216 4.527 0.004 0.000 0.298 260 F C 2.253 178.037 175.800 -0.026 0.000 1.112 260 F CA 1.829 59.794 58.000 -0.058 0.000 1.212 260 F CB -0.224 38.792 39.000 0.026 0.000 0.975 260 F HN -0.093 nan 8.300 nan 0.000 0.476 261 I N 0.889 121.595 120.570 0.227 0.000 2.236 261 I HA -0.363 3.808 4.170 0.003 0.000 0.249 261 I C 2.386 178.449 176.117 -0.091 0.000 1.102 261 I CA 1.674 63.039 61.300 0.108 0.000 1.365 261 I CB -1.064 37.054 38.000 0.196 0.000 1.051 261 I HN 0.363 nan 8.210 nan 0.000 0.420 262 Q N -0.488 119.209 119.800 -0.171 0.000 2.083 262 Q HA -0.067 4.274 4.340 0.003 0.000 0.198 262 Q C 2.353 177.965 176.000 -0.648 0.000 0.969 262 Q CA 1.329 56.950 55.803 -0.303 0.000 0.838 262 Q CB -0.107 28.499 28.738 -0.219 0.000 0.900 262 Q HN 0.496 nan 8.270 nan 0.000 0.436 263 I N 0.681 120.768 120.570 -0.805 0.000 2.394 263 I HA -0.216 3.955 4.170 0.003 0.000 0.251 263 I C 2.400 178.309 176.117 -0.347 0.000 1.136 263 I CA 0.828 61.718 61.300 -0.682 0.000 1.425 263 I CB -0.510 37.210 38.000 -0.467 0.000 1.079 263 I HN 0.115 nan 8.210 nan 0.000 0.425 264 A N 1.037 123.624 122.820 -0.387 0.000 1.902 264 A HA -0.258 4.063 4.320 0.003 0.000 0.217 264 A C 2.360 179.901 177.584 -0.071 0.000 1.181 264 A CA 1.919 53.800 52.037 -0.259 0.000 0.623 264 A CB -0.654 18.165 19.000 -0.301 0.000 0.818 264 A HN 0.547 nan 8.150 nan 0.000 0.443 265 E N -0.561 119.595 120.200 -0.073 0.000 2.204 265 E HA -0.192 4.159 4.350 0.003 0.000 0.195 265 E C 1.799 178.423 176.600 0.039 0.000 0.990 265 E CA 1.296 57.692 56.400 -0.006 0.000 0.821 265 E CB -0.180 29.516 29.700 -0.006 0.000 0.750 265 E HN 0.451 nan 8.360 nan 0.000 0.477 266 L N 0.660 121.914 121.223 0.052 0.000 2.072 266 L HA -0.040 4.301 4.340 0.003 0.000 0.205 266 L C 2.048 178.967 176.870 0.083 0.000 1.079 266 L CA 1.441 56.350 54.840 0.116 0.000 0.752 266 L CB -0.485 41.716 42.059 0.237 0.000 0.906 266 L HN 0.232 nan 8.230 nan 0.000 0.436 267 L N -0.386 120.879 121.223 0.071 0.000 2.017 267 L HA -0.217 4.125 4.340 0.003 0.000 0.208 267 L C 2.248 179.239 176.870 0.202 0.000 1.073 267 L CA 1.393 56.297 54.840 0.107 0.000 0.745 267 L CB -0.888 41.197 42.059 0.044 0.000 0.894 267 L HN 0.261 nan 8.230 nan 0.000 0.432 268 D N 0.014 120.541 120.400 0.211 0.000 2.190 268 D HA -0.228 4.414 4.640 0.003 0.000 0.200 268 D C 2.182 178.549 176.300 0.112 0.000 0.992 268 D CA 1.128 55.230 54.000 0.171 0.000 0.854 268 D CB -0.140 40.683 40.800 0.039 0.000 0.936 268 D HN 0.283 nan 8.370 nan 0.000 0.462 269 L N 0.194 121.475 121.223 0.096 0.000 2.023 269 L HA -0.150 4.191 4.340 0.003 0.000 0.205 269 L C 2.119 179.032 176.870 0.072 0.000 1.073 269 L CA 1.108 56.018 54.840 0.117 0.000 0.745 269 L CB -0.190 41.968 42.059 0.166 0.000 0.900 269 L HN 0.111 nan 8.230 nan 0.000 0.435 270 C N -0.616 118.649 119.300 -0.059 0.000 2.411 270 C HA -0.128 4.333 4.460 0.003 0.000 0.279 270 C C 2.699 177.755 174.990 0.110 0.000 1.288 270 C CA 0.893 59.780 59.018 -0.219 0.000 1.764 270 C CB -0.911 26.753 27.740 -0.127 0.000 1.974 270 C HN 0.597 nan 8.230 nan 0.000 0.498 271 V N -0.952 119.072 119.914 0.183 0.000 2.759 271 V HA -0.109 4.012 4.120 0.003 0.000 0.256 271 V C 2.165 178.390 176.094 0.218 0.000 1.080 271 V CA 1.276 63.714 62.300 0.230 0.000 1.101 271 V CB -0.883 31.111 31.823 0.285 0.000 0.698 271 V HN 0.335 nan 8.190 nan 0.000 0.477 272 L N 0.523 121.864 121.223 0.197 0.000 2.191 272 L HA 0.083 4.424 4.340 0.003 0.000 0.212 272 L C 1.096 178.100 176.870 0.223 0.000 1.103 272 L CA 1.296 56.255 54.840 0.198 0.000 0.769 272 L CB -0.903 41.264 42.059 0.179 0.000 0.908 272 L HN 0.478 nan 8.230 nan 0.000 0.438 273 D N -1.107 119.449 120.400 0.260 0.000 2.232 273 D HA 0.103 4.745 4.640 0.003 0.000 0.242 273 D C 1.104 177.546 176.300 0.237 0.000 1.093 273 D CA -0.087 54.102 54.000 0.316 0.000 0.845 273 D CB 1.979 43.102 40.800 0.538 0.000 1.124 273 D HN -0.122 nan 8.370 nan 0.000 0.467 274 V N 3.203 123.210 119.914 0.155 0.000 2.970 274 V HA -0.126 3.995 4.120 0.003 0.000 0.260 274 V C 1.489 177.556 176.094 -0.046 0.000 1.100 274 V CA 0.934 63.268 62.300 0.057 0.000 1.122 274 V CB -0.334 31.465 31.823 -0.041 0.000 0.721 274 V HN 0.513 nan 8.190 nan 0.000 0.483 275 D N 0.324 120.693 120.400 -0.051 0.000 2.348 275 D HA -0.098 4.543 4.640 0.003 0.000 0.216 275 D C 2.177 178.131 176.300 -0.577 0.000 0.970 275 D CA 1.309 55.149 54.000 -0.266 0.000 0.889 275 D CB -0.303 40.409 40.800 -0.147 0.000 0.912 275 D HN 0.713 nan 8.370 nan 0.000 0.524 276 C N -0.176 118.837 119.300 -0.478 0.000 2.403 276 C HA -0.077 4.385 4.460 0.003 0.000 0.279 276 C C 2.507 177.365 174.990 -0.220 0.000 1.269 276 C CA 0.052 58.773 59.018 -0.496 0.000 1.774 276 C CB -1.558 26.151 27.740 -0.051 0.000 1.993 276 C HN 0.266 nan 8.230 nan 0.000 0.496 277 L N 1.875 123.007 121.223 -0.152 0.000 2.450 277 L HA -0.122 4.219 4.340 0.003 0.000 0.224 277 L C 2.995 179.728 176.870 -0.229 0.000 1.149 277 L CA 1.972 56.778 54.840 -0.057 0.000 0.816 277 L CB -0.898 41.184 42.059 0.038 0.000 0.932 277 L HN 0.660 nan 8.230 nan 0.000 0.449 278 E N 1.002 120.900 120.200 -0.504 0.000 2.208 278 E HA -0.148 4.204 4.350 0.003 0.000 0.193 278 E C 0.166 176.350 176.600 -0.692 0.000 0.988 278 E CA 0.416 56.402 56.400 -0.690 0.000 0.828 278 E CB -0.032 29.098 29.700 -0.950 0.000 0.763 278 E HN 0.336 nan 8.360 nan 0.000 0.478 279 F N 2.228 122.054 119.950 -0.206 0.000 2.410 279 F HA 0.399 4.927 4.527 0.002 0.000 0.349 279 F C -1.982 173.769 175.800 -0.082 0.000 1.117 279 F CA -3.227 54.681 58.000 -0.155 0.000 1.104 279 F CB 0.658 39.563 39.000 -0.158 0.000 1.122 279 F HN -0.168 nan 8.300 nan 0.000 0.483 280 P HA -0.128 nan 4.420 nan 0.000 0.264 280 P C 0.710 178.070 177.300 0.100 0.000 1.173 280 P CA 0.643 63.734 63.100 -0.016 0.000 0.761 280 P CB 0.343 31.974 31.700 -0.116 0.000 0.794 281 Y N 1.343 121.644 120.300 0.002 0.000 2.193 281 Y HA -0.250 4.301 4.550 0.003 0.000 0.285 281 Y C 2.584 178.406 175.900 -0.130 0.000 1.166 281 Y CA 0.771 58.897 58.100 0.044 0.000 1.181 281 Y CB -0.547 38.040 38.460 0.211 0.000 0.976 281 Y HN 0.510 nan 8.280 nan 0.000 0.520 282 G N -0.043 108.527 108.800 -0.383 0.000 2.443 282 G HA2 -0.192 3.770 3.960 0.003 0.000 0.219 282 G HA3 -0.192 3.770 3.960 0.003 0.000 0.219 282 G C 1.497 176.255 174.900 -0.237 0.000 1.131 282 G CA 0.647 45.189 45.100 -0.929 0.000 0.775 282 G HN 0.353 nan 8.290 nan 0.000 0.547 283 I N 0.002 120.419 120.570 -0.255 0.000 2.406 283 I HA -0.022 4.149 4.170 0.003 0.000 0.249 283 I C 2.651 178.739 176.117 -0.050 0.000 1.122 283 I CA 0.457 61.616 61.300 -0.234 0.000 1.431 283 I CB -0.180 37.663 38.000 -0.262 0.000 1.087 283 I HN 0.139 nan 8.210 nan 0.000 0.424 284 L N 0.755 122.001 121.223 0.038 0.000 2.017 284 L HA -0.218 4.123 4.340 0.003 0.000 0.208 284 L C 2.826 179.776 176.870 0.133 0.000 1.073 284 L CA 1.623 56.524 54.840 0.102 0.000 0.745 284 L CB -0.536 41.610 42.059 0.144 0.000 0.894 284 L HN 0.234 nan 8.230 nan 0.000 0.432 285 A N -0.523 122.388 122.820 0.153 0.000 1.969 285 A HA -0.092 4.230 4.320 0.003 0.000 0.218 285 A C 2.432 180.257 177.584 0.401 0.000 1.169 285 A CA 1.459 53.638 52.037 0.235 0.000 0.635 285 A CB -0.519 18.608 19.000 0.211 0.000 0.810 285 A HN 0.434 nan 8.150 nan 0.000 0.445 286 A N -0.589 122.466 122.820 0.392 0.000 1.929 286 A HA -0.001 4.320 4.320 0.003 0.000 0.216 286 A C 2.398 180.109 177.584 0.211 0.000 1.176 286 A CA 1.882 54.063 52.037 0.241 0.000 0.628 286 A CB -0.638 18.451 19.000 0.149 0.000 0.816 286 A HN 0.433 nan 8.150 nan 0.000 0.444 287 S N -0.051 115.754 115.700 0.174 0.000 2.387 287 S HA 0.067 4.538 4.470 0.003 0.000 0.226 287 S C 2.293 177.148 174.600 0.425 0.000 1.026 287 S CA 0.939 59.268 58.200 0.214 0.000 0.972 287 S CB -0.366 62.893 63.200 0.099 0.000 0.814 287 S HN 0.759 nan 8.310 nan 0.000 0.477 288 A N 1.573 124.602 122.820 0.349 0.000 1.902 288 A HA -0.023 4.298 4.320 0.003 0.000 0.217 288 A C 2.153 179.995 177.584 0.430 0.000 1.181 288 A CA 1.394 53.659 52.037 0.380 0.000 0.623 288 A CB -0.711 18.428 19.000 0.232 0.000 0.818 288 A HN 0.449 nan 8.150 nan 0.000 0.443 289 L N -1.717 119.708 121.223 0.337 0.000 2.056 289 L HA -0.142 4.200 4.340 0.003 0.000 0.207 289 L C 2.372 179.422 176.870 0.300 0.000 1.078 289 L CA 2.386 57.405 54.840 0.298 0.000 0.749 289 L CB -0.643 41.573 42.059 0.263 0.000 0.901 289 L HN 0.498 nan 8.230 nan 0.000 0.433 290 Y N 0.260 120.661 120.300 0.169 0.000 2.114 290 Y HA -0.384 4.168 4.550 0.003 0.000 0.282 290 Y C 2.443 178.370 175.900 0.045 0.000 1.165 290 Y CA 2.396 60.548 58.100 0.085 0.000 1.148 290 Y CB -0.669 37.825 38.460 0.057 0.000 0.972 290 Y HN 0.408 nan 8.280 nan 0.000 0.504 291 H N -1.957 117.173 119.070 0.100 0.000 2.489 291 H HA -0.109 4.448 4.556 0.002 0.000 0.293 291 H C 1.113 176.298 175.328 -0.239 0.000 1.066 291 H CA 1.894 57.889 56.048 -0.088 0.000 1.305 291 H CB -0.264 29.528 29.762 0.050 0.000 1.386 291 H HN 0.368 nan 8.280 nan 0.000 0.551 292 F N -0.719 119.254 119.950 0.038 0.000 2.664 292 F HA 0.139 4.668 4.527 0.003 0.000 0.303 292 F C 1.315 177.093 175.800 -0.037 0.000 1.092 292 F CA 0.242 58.251 58.000 0.014 0.000 1.305 292 F CB 0.587 39.617 39.000 0.051 0.000 1.054 292 F HN 0.144 nan 8.300 nan 0.000 0.565 293 S N -1.720 113.973 115.700 -0.010 0.000 4.135 293 S HA 0.600 5.071 4.470 0.003 0.000 0.190 293 S C 0.015 174.501 174.600 -0.190 0.000 1.236 293 S CA 0.304 58.479 58.200 -0.042 0.000 1.194 293 S CB 0.808 64.033 63.200 0.042 0.000 1.975 293 S HN 0.033 nan 8.310 nan 0.000 0.727 294 S N -0.244 115.369 115.700 -0.145 0.000 2.688 294 S HA 0.650 5.122 4.470 0.003 0.000 0.275 294 S C 0.609 175.283 174.600 0.124 0.000 1.175 294 S CA 0.252 58.359 58.200 -0.155 0.000 0.818 294 S CB 0.823 63.974 63.200 -0.082 0.000 1.157 294 S HN 0.799 nan 8.310 nan 0.000 0.482 295 S N -0.103 115.738 115.700 0.236 0.000 2.402 295 S HA -0.044 4.427 4.470 0.003 0.000 0.229 295 S C 1.339 176.019 174.600 0.133 0.000 1.021 295 S CA 1.821 60.190 58.200 0.282 0.000 0.974 295 S CB -0.741 62.485 63.200 0.043 0.000 0.800 295 S HN 0.687 nan 8.310 nan 0.000 0.484 296 E N 0.959 121.192 120.200 0.055 0.000 2.072 296 E HA 0.030 4.382 4.350 0.003 0.000 0.190 296 E C 1.886 178.495 176.600 0.016 0.000 0.982 296 E CA 0.634 57.047 56.400 0.022 0.000 0.803 296 E CB -0.459 29.238 29.700 -0.006 0.000 0.755 296 E HN 0.335 nan 8.360 nan 0.000 0.453 297 L N 0.715 121.947 121.223 0.015 0.000 1.970 297 L HA -0.176 4.166 4.340 0.003 0.000 0.212 297 L C 2.199 179.078 176.870 0.016 0.000 1.071 297 L CA 1.902 56.745 54.840 0.006 0.000 0.751 297 L CB -0.710 41.352 42.059 0.006 0.000 0.889 297 L HN 0.264 nan 8.230 nan 0.000 0.432 298 M N -0.786 118.856 119.600 0.069 0.000 2.088 298 M HA -0.339 4.143 4.480 0.003 0.000 0.256 298 M C 2.354 178.640 176.300 -0.023 0.000 1.071 298 M CA 2.484 57.818 55.300 0.056 0.000 1.097 298 M CB -0.637 32.086 32.600 0.205 0.000 1.315 298 M HN 0.582 nan 8.290 nan 0.000 0.406 299 Q N -0.064 119.751 119.800 0.025 0.000 2.050 299 Q HA -0.263 4.079 4.340 0.003 0.000 0.202 299 Q C 2.015 177.973 176.000 -0.070 0.000 0.980 299 Q CA 2.370 58.170 55.803 -0.005 0.000 0.840 299 Q CB -0.086 28.674 28.738 0.036 0.000 0.898 299 Q HN 0.507 nan 8.270 nan 0.000 0.424 300 K N -0.318 120.048 120.400 -0.056 0.000 2.097 300 K HA -0.130 4.192 4.320 0.003 0.000 0.206 300 K C 1.790 178.333 176.600 -0.096 0.000 1.049 300 K CA 1.513 57.758 56.287 -0.071 0.000 0.933 300 K CB -0.013 32.461 32.500 -0.044 0.000 0.717 300 K HN 0.296 nan 8.250 nan 0.000 0.442 301 V N -2.082 117.775 119.914 -0.095 0.000 2.992 301 V HA 0.156 4.277 4.120 0.003 0.000 0.250 301 V C 0.497 176.498 176.094 -0.154 0.000 1.090 301 V CA 0.553 62.815 62.300 -0.063 0.000 1.101 301 V CB 0.014 31.856 31.823 0.032 0.000 0.743 301 V HN 0.290 nan 8.190 nan 0.000 0.468 302 S N 0.474 115.953 115.700 -0.369 0.000 2.733 302 S HA 0.621 5.093 4.470 0.003 0.000 0.307 302 S C 0.794 175.139 174.600 -0.425 0.000 1.127 302 S CA 0.229 58.146 58.200 -0.471 0.000 1.097 302 S CB 0.784 63.446 63.200 -0.896 0.000 1.003 302 S HN 0.782 nan 8.310 nan 0.000 0.477 303 G N 2.771 111.291 108.800 -0.466 0.000 3.270 303 G HA2 0.063 4.025 3.960 0.003 0.000 0.207 303 G HA3 0.063 4.025 3.960 0.003 0.000 0.207 303 G C -0.177 174.557 174.900 -0.278 0.000 1.249 303 G CA 0.041 44.934 45.100 -0.345 0.000 1.214 303 G HN 0.775 nan 8.290 nan 0.000 0.502 304 Y N 0.022 120.328 120.300 0.009 0.000 2.304 304 Y HA 0.260 4.812 4.550 0.002 0.000 0.328 304 Y C 1.177 177.078 175.900 0.002 0.000 1.123 304 Y CA -0.964 57.137 58.100 0.001 0.000 1.218 304 Y CB 0.901 39.336 38.460 -0.042 0.000 1.207 304 Y HN 0.150 nan 8.280 nan 0.000 0.495 305 Q N 1.169 121.074 119.800 0.175 0.000 2.443 305 Q HA -0.092 4.250 4.340 0.003 0.000 0.232 305 Q C 0.411 176.487 176.000 0.127 0.000 1.026 305 Q CA -0.412 55.471 55.803 0.133 0.000 0.924 305 Q CB 0.751 29.551 28.738 0.104 0.000 1.256 305 Q HN 0.899 nan 8.270 nan 0.000 0.519 306 W N 1.420 122.703 121.300 -0.027 0.000 2.421 306 W HA -0.153 4.508 4.660 0.002 0.000 0.270 306 W C 1.819 178.279 176.519 -0.099 0.000 1.233 306 W CA 0.779 58.068 57.345 -0.093 0.000 1.226 306 W CB -0.171 29.226 29.460 -0.106 0.000 1.121 306 W HN 0.824 nan 8.180 nan 0.000 0.579 307 C N -1.610 117.597 119.300 -0.155 0.000 2.468 307 C HA -0.004 4.458 4.460 0.003 0.000 0.277 307 C C 2.064 176.887 174.990 -0.278 0.000 1.400 307 C CA 0.616 59.476 59.018 -0.262 0.000 1.770 307 C CB -1.018 26.682 27.740 -0.068 0.000 1.905 307 C HN 0.139 nan 8.230 nan 0.000 0.519 308 D N 1.782 122.059 120.400 -0.204 0.000 2.182 308 D HA -0.063 4.579 4.640 0.003 0.000 0.201 308 D C 1.914 178.013 176.300 -0.335 0.000 0.986 308 D CA 1.228 55.099 54.000 -0.214 0.000 0.847 308 D CB -0.083 40.634 40.800 -0.139 0.000 0.942 308 D HN 0.426 nan 8.370 nan 0.000 0.467 309 I N 0.383 120.670 120.570 -0.471 0.000 3.526 309 I HA -0.014 4.157 4.170 0.003 0.000 0.294 309 I C 2.182 177.878 176.117 -0.702 0.000 1.229 309 I CA 0.120 61.096 61.300 -0.540 0.000 1.408 309 I CB -0.538 37.164 38.000 -0.496 0.000 1.127 309 I HN -0.009 nan 8.210 nan 0.000 0.439 310 E N 1.500 121.103 120.200 -0.995 0.000 2.065 310 E HA -0.306 4.046 4.350 0.003 0.000 0.201 310 E C 1.757 178.076 176.600 -0.467 0.000 1.016 310 E CA 2.038 57.797 56.400 -1.068 0.000 0.818 310 E CB 0.116 29.134 29.700 -1.137 0.000 0.749 310 E HN 0.361 nan 8.360 nan 0.000 0.453 311 N N 0.290 118.815 118.700 -0.292 0.000 2.036 311 N HA -0.195 4.546 4.740 0.003 0.000 0.195 311 N C 1.919 177.321 175.510 -0.179 0.000 1.037 311 N CA 1.510 54.514 53.050 -0.076 0.000 0.855 311 N CB -0.914 37.637 38.487 0.107 0.000 1.033 311 N HN 0.277 nan 8.380 nan 0.000 0.423 312 C N -0.196 118.758 119.300 -0.576 0.000 2.413 312 C HA -0.061 4.401 4.460 0.003 0.000 0.276 312 C C 2.672 177.475 174.990 -0.311 0.000 1.236 312 C CA 0.682 59.052 59.018 -1.080 0.000 1.735 312 C CB -1.061 26.104 27.740 -0.958 0.000 2.031 312 C HN 0.276 nan 8.230 nan 0.000 0.474 313 V N 1.105 120.903 119.914 -0.194 0.000 2.324 313 V HA -0.263 3.858 4.120 0.003 0.000 0.250 313 V C 2.606 178.809 176.094 0.181 0.000 1.060 313 V CA 2.332 64.671 62.300 0.065 0.000 1.042 313 V CB -0.654 31.116 31.823 -0.090 0.000 0.650 313 V HN 0.586 nan 8.190 nan 0.000 0.450 314 K N -1.571 118.882 120.400 0.087 0.000 2.025 314 K HA -0.241 4.080 4.320 0.003 0.000 0.207 314 K C 1.964 178.682 176.600 0.197 0.000 1.049 314 K CA 1.948 58.324 56.287 0.148 0.000 0.933 314 K CB -0.332 32.242 32.500 0.124 0.000 0.714 314 K HN 0.649 nan 8.250 nan 0.000 0.438 315 W N 1.658 122.997 121.300 0.064 0.000 2.358 315 W HA -0.130 4.531 4.660 0.002 0.000 0.303 315 W C 1.882 178.539 176.519 0.231 0.000 1.208 315 W CA 1.335 58.779 57.345 0.165 0.000 1.274 315 W CB -0.115 29.490 29.460 0.242 0.000 1.138 315 W HN -0.070 nan 8.180 nan 0.000 0.515 316 M N -0.203 119.366 119.600 -0.051 0.000 2.229 316 M HA -0.210 4.271 4.480 0.003 0.000 0.264 316 M C 1.899 178.097 176.300 -0.170 0.000 1.063 316 M CA 1.350 56.500 55.300 -0.250 0.000 1.114 316 M CB -0.731 31.853 32.600 -0.028 0.000 1.387 316 M HN -0.098 nan 8.290 nan 0.000 0.420 317 V N 1.276 121.169 119.914 -0.036 0.000 2.243 317 V HA -0.322 3.799 4.120 0.003 0.000 0.258 317 V C -0.578 175.441 176.094 -0.125 0.000 1.073 317 V CA 2.652 64.947 62.300 -0.008 0.000 1.069 317 V CB -2.218 29.659 31.823 0.090 0.000 0.681 317 V HN 0.317 nan 8.190 nan 0.000 0.457 318 P HA -0.147 nan 4.420 nan 0.000 0.216 318 P C 1.586 178.668 177.300 -0.363 0.000 1.153 318 P CA 1.697 64.606 63.100 -0.319 0.000 0.858 318 P CB -0.182 31.211 31.700 -0.512 0.000 0.789 319 F N 0.121 119.887 119.950 -0.307 0.000 2.102 319 F HA -0.112 4.417 4.527 0.003 0.000 0.298 319 F C 2.560 178.231 175.800 -0.214 0.000 1.105 319 F CA 1.313 59.159 58.000 -0.257 0.000 1.239 319 F CB -1.603 37.201 39.000 -0.327 0.000 0.991 319 F HN -0.122 nan 8.300 nan 0.000 0.474 320 A N -0.081 122.666 122.820 -0.122 0.000 1.908 320 A HA -0.219 4.102 4.320 0.003 0.000 0.218 320 A C 2.260 179.760 177.584 -0.141 0.000 1.181 320 A CA 1.746 53.656 52.037 -0.210 0.000 0.627 320 A CB -0.644 18.045 19.000 -0.519 0.000 0.818 320 A HN 0.236 nan 8.150 nan 0.000 0.445 321 M N -0.643 118.879 119.600 -0.131 0.000 2.132 321 M HA -0.069 4.413 4.480 0.003 0.000 0.263 321 M C 2.230 178.479 176.300 -0.086 0.000 1.065 321 M CA 1.155 56.395 55.300 -0.100 0.000 1.122 321 M CB -1.240 31.306 32.600 -0.090 0.000 1.365 321 M HN 0.235 nan 8.290 nan 0.000 0.411 322 V N 0.402 120.258 119.914 -0.096 0.000 2.343 322 V HA -0.269 3.853 4.120 0.003 0.000 0.247 322 V C 2.475 178.549 176.094 -0.033 0.000 1.051 322 V CA 1.234 63.490 62.300 -0.074 0.000 1.036 322 V CB -0.451 31.311 31.823 -0.101 0.000 0.654 322 V HN 0.300 nan 8.190 nan 0.000 0.451 323 I N -0.424 120.139 120.570 -0.011 0.000 2.127 323 I HA -0.181 3.991 4.170 0.003 0.000 0.241 323 I C 2.729 178.853 176.117 0.011 0.000 1.075 323 I CA 1.607 62.926 61.300 0.032 0.000 1.334 323 I CB -1.122 36.938 38.000 0.099 0.000 1.040 323 I HN 0.301 nan 8.210 nan 0.000 0.405 324 R N 0.907 121.381 120.500 -0.043 0.000 2.103 324 R HA -0.195 4.146 4.340 0.003 0.000 0.242 324 R C 2.063 178.342 176.300 -0.035 0.000 1.142 324 R CA 1.269 57.331 56.100 -0.064 0.000 0.960 324 R CB -0.768 29.464 30.300 -0.112 0.000 0.858 324 R HN 0.521 nan 8.270 nan 0.000 0.439 325 E N -0.618 119.561 120.200 -0.035 0.000 2.085 325 E HA -0.145 4.206 4.350 0.003 0.000 0.194 325 E C 1.661 178.253 176.600 -0.014 0.000 0.994 325 E CA 1.800 58.184 56.400 -0.027 0.000 0.801 325 E CB -0.032 29.648 29.700 -0.034 0.000 0.743 325 E HN 0.277 nan 8.360 nan 0.000 0.453 326 T N -0.561 113.989 114.554 -0.006 0.000 3.043 326 T HA 0.170 4.522 4.350 0.003 0.000 0.263 326 T C 0.527 175.236 174.700 0.015 0.000 1.094 326 T CA 0.622 62.724 62.100 0.003 0.000 1.127 326 T CB 0.257 69.128 68.868 0.005 0.000 0.905 326 T HN 0.457 nan 8.240 nan 0.000 0.490 327 G N 0.898 109.713 108.800 0.025 0.000 2.758 327 G HA2 -0.126 3.836 3.960 0.003 0.000 0.686 327 G HA3 -0.126 3.836 3.960 0.003 0.000 0.686 327 G C -0.302 174.640 174.900 0.070 0.000 1.389 327 G CA -0.629 44.497 45.100 0.043 0.000 0.845 327 G HN 0.324 nan 8.290 nan 0.000 0.572 328 S N -0.353 115.405 115.700 0.097 0.000 2.672 328 S HA 0.774 5.245 4.470 0.003 0.000 0.276 328 S C 0.830 175.471 174.600 0.068 0.000 1.207 328 S CA 0.001 58.267 58.200 0.110 0.000 1.002 328 S CB 1.474 64.777 63.200 0.172 0.000 0.998 328 S HN 1.005 nan 8.310 nan 0.000 0.542 329 S N 0.982 116.715 115.700 0.056 0.000 2.603 329 S HA 0.276 4.748 4.470 0.003 0.000 0.268 329 S C -0.004 174.623 174.600 0.046 0.000 1.317 329 S CA -0.546 57.679 58.200 0.042 0.000 1.012 329 S CB 0.420 63.642 63.200 0.037 0.000 0.926 329 S HN 0.437 nan 8.310 nan 0.000 0.539 330 K N 1.047 121.469 120.400 0.036 0.000 2.174 330 K HA 0.317 4.639 4.320 0.003 0.000 0.275 330 K C -0.334 176.293 176.600 0.045 0.000 1.015 330 K CA -0.654 55.654 56.287 0.036 0.000 0.933 330 K CB 0.653 33.164 32.500 0.018 0.000 1.025 330 K HN 0.391 nan 8.250 nan 0.000 0.463 331 L N 2.823 124.084 121.223 0.063 0.000 2.540 331 L HA -0.001 4.341 4.340 0.003 0.000 0.276 331 L C -0.538 176.349 176.870 0.028 0.000 1.212 331 L CA 0.948 55.842 54.840 0.090 0.000 0.893 331 L CB 0.167 42.293 42.059 0.111 0.000 1.138 331 L HN 0.439 nan 8.230 nan 0.000 0.491 332 K N 3.081 123.473 120.400 -0.014 0.000 2.095 332 K HA 0.312 4.634 4.320 0.003 0.000 0.252 332 K C -1.012 175.394 176.600 -0.322 0.000 0.977 332 K CA -0.823 55.297 56.287 -0.279 0.000 0.900 332 K CB 1.069 33.188 32.500 -0.635 0.000 1.060 332 K HN 0.692 nan 8.250 nan 0.000 0.449 333 H N 0.698 119.493 119.070 -0.459 0.000 2.472 333 H HA 0.381 4.937 4.556 -0.001 0.000 0.335 333 H C -1.433 173.518 175.328 -0.628 0.000 1.136 333 H CA -0.385 55.465 56.048 -0.331 0.000 1.264 333 H CB 0.473 30.143 29.762 -0.152 0.000 1.486 333 H HN 0.288 nan 8.280 nan 0.000 0.517 334 F N 2.795 122.415 119.950 -0.550 0.000 2.518 334 F HA 0.333 4.860 4.527 -0.000 0.000 0.323 334 F C 0.316 175.819 175.800 -0.496 0.000 1.129 334 F CA -1.038 56.742 58.000 -0.366 0.000 0.920 334 F CB 1.275 40.137 39.000 -0.229 0.000 1.160 334 F HN 0.423 nan 8.300 nan 0.000 0.440 335 R N 1.582 122.029 120.500 -0.088 0.000 2.504 335 R HA 0.298 4.639 4.340 0.003 0.000 0.291 335 R C 1.183 177.475 176.300 -0.013 0.000 0.974 335 R CA 1.577 57.666 56.100 -0.019 0.000 1.077 335 R CB -0.102 30.214 30.300 0.027 0.000 0.926 335 R HN 1.059 nan 8.270 nan 0.000 0.407 336 G N 2.482 111.284 108.800 0.003 0.000 2.253 336 G HA2 -0.273 3.689 3.960 0.003 0.000 0.251 336 G HA3 -0.273 3.689 3.960 0.003 0.000 0.251 336 G C -0.109 174.797 174.900 0.009 0.000 0.998 336 G CA 0.112 45.220 45.100 0.014 0.000 0.621 336 G HN 0.547 nan 8.290 nan 0.000 0.524 337 V N 2.054 121.954 119.914 -0.023 0.000 2.432 337 V HA 0.692 4.813 4.120 0.003 0.000 0.275 337 V C 1.101 177.200 176.094 0.008 0.000 1.043 337 V CA -0.286 62.004 62.300 -0.016 0.000 0.925 337 V CB 1.210 33.009 31.823 -0.039 0.000 0.985 337 V HN 1.166 nan 8.190 nan 0.000 0.466 338 A N 3.479 126.324 122.820 0.042 0.000 2.540 338 A HA 0.070 4.392 4.320 0.003 0.000 0.239 338 A C 1.241 178.878 177.584 0.088 0.000 1.061 338 A CA -0.110 51.967 52.037 0.067 0.000 0.758 338 A CB -0.067 18.964 19.000 0.051 0.000 0.991 338 A HN 0.912 nan 8.150 nan 0.000 0.502 339 D N 1.084 121.559 120.400 0.124 0.000 2.182 339 D HA -0.164 4.477 4.640 0.003 0.000 0.201 339 D C 1.863 178.236 176.300 0.121 0.000 0.986 339 D CA 1.635 55.726 54.000 0.151 0.000 0.847 339 D CB 0.087 40.976 40.800 0.150 0.000 0.942 339 D HN 0.881 nan 8.370 nan 0.000 0.467 340 E N 0.580 120.828 120.200 0.080 0.000 2.418 340 E HA -0.169 4.182 4.350 0.003 0.000 0.197 340 E C 0.817 177.490 176.600 0.122 0.000 1.026 340 E CA 0.864 57.300 56.400 0.061 0.000 0.862 340 E CB 0.016 29.722 29.700 0.009 0.000 0.799 340 E HN 0.125 nan 8.360 nan 0.000 0.518 341 D N -0.001 120.455 120.400 0.094 0.000 2.407 341 D HA 0.241 4.883 4.640 0.003 0.000 0.208 341 D C 1.723 178.012 176.300 -0.018 0.000 1.083 341 D CA 0.754 54.766 54.000 0.020 0.000 0.844 341 D CB 0.384 41.206 40.800 0.037 0.000 0.967 341 D HN 0.189 nan 8.370 nan 0.000 0.506 342 A N 0.573 123.477 122.820 0.140 0.000 1.940 342 A HA -0.225 4.097 4.320 0.003 0.000 0.219 342 A C 1.992 179.717 177.584 0.235 0.000 1.176 342 A CA 1.782 53.955 52.037 0.228 0.000 0.631 342 A CB -1.053 18.135 19.000 0.313 0.000 0.814 342 A HN 0.596 nan 8.150 nan 0.000 0.446 343 H N -0.729 118.420 119.070 0.133 0.000 2.491 343 H HA 0.027 4.584 4.556 0.002 0.000 0.290 343 H C 0.795 176.225 175.328 0.170 0.000 1.050 343 H CA 1.209 57.365 56.048 0.180 0.000 1.309 343 H CB -0.559 29.285 29.762 0.137 0.000 1.392 343 H HN 0.409 nan 8.280 nan 0.000 0.554 344 N N 0.956 119.358 118.700 -0.495 0.000 2.461 344 N HA 0.025 4.767 4.740 0.003 0.000 0.188 344 N C 0.270 175.706 175.510 -0.124 0.000 1.134 344 N CA 0.126 53.044 53.050 -0.220 0.000 0.878 344 N CB 0.518 38.913 38.487 -0.152 0.000 0.972 344 N HN 0.287 nan 8.380 nan 0.000 0.456 345 I N 1.533 121.933 120.570 -0.283 0.000 2.395 345 I HA 0.079 4.251 4.170 0.003 0.000 0.289 345 I C 0.905 176.834 176.117 -0.313 0.000 1.023 345 I CA -0.645 60.325 61.300 -0.550 0.000 1.350 345 I CB 0.505 37.765 38.000 -1.235 0.000 1.409 345 I HN -0.040 nan 8.210 nan 0.000 0.507 346 Q N 5.324 124.986 119.800 -0.230 0.000 2.311 346 Q HA 0.193 4.534 4.340 0.003 0.000 0.272 346 Q C -0.270 175.670 176.000 -0.100 0.000 1.012 346 Q CA 0.219 55.962 55.803 -0.099 0.000 0.891 346 Q CB 0.635 29.331 28.738 -0.069 0.000 1.201 346 Q HN 0.823 nan 8.270 nan 0.000 0.391 347 T N 1.223 115.771 114.554 -0.010 0.000 2.940 347 T HA 0.499 4.850 4.350 0.003 0.000 0.288 347 T C -0.907 173.817 174.700 0.041 0.000 1.045 347 T CA -0.842 61.298 62.100 0.067 0.000 1.018 347 T CB 1.339 70.293 68.868 0.144 0.000 1.151 347 T HN 0.675 nan 8.240 nan 0.000 0.529 348 H N 0.360 119.406 119.070 -0.039 0.000 2.759 348 H HA 0.582 5.140 4.556 0.002 0.000 0.354 348 H C -0.972 174.340 175.328 -0.026 0.000 1.074 348 H CA -0.681 55.326 56.048 -0.069 0.000 1.226 348 H CB 2.029 31.737 29.762 -0.091 0.000 1.648 348 H HN 0.690 nan 8.280 nan 0.000 0.529 349 R N 1.219 121.362 120.500 -0.594 0.000 3.018 349 R HA 0.102 4.444 4.340 0.003 0.000 0.243 349 R C -0.456 175.499 176.300 -0.575 0.000 1.315 349 R CA -0.706 55.142 56.100 -0.420 0.000 1.039 349 R CB 0.928 31.117 30.300 -0.185 0.000 1.315 349 R HN 0.709 nan 8.270 nan 0.000 0.492 350 D N 0.336 120.589 120.400 -0.245 0.000 2.767 350 D HA 0.007 4.649 4.640 0.003 0.000 0.231 350 D C -0.129 176.116 176.300 -0.092 0.000 1.105 350 D CA 0.140 54.060 54.000 -0.134 0.000 1.024 350 D CB 0.311 41.087 40.800 -0.041 0.000 1.123 350 D HN 0.285 nan 8.370 nan 0.000 0.470 351 S N 0.158 115.781 115.700 -0.128 0.000 2.419 351 S HA -0.101 4.371 4.470 0.003 0.000 0.233 351 S C 1.949 176.564 174.600 0.025 0.000 1.016 351 S CA 0.312 58.490 58.200 -0.036 0.000 0.974 351 S CB -0.122 63.059 63.200 -0.031 0.000 0.786 351 S HN 0.420 nan 8.310 nan 0.000 0.492 352 L N 1.402 122.647 121.223 0.036 0.000 2.012 352 L HA -0.203 4.138 4.340 0.003 0.000 0.210 352 L C 2.511 179.407 176.870 0.042 0.000 1.073 352 L CA 1.761 56.637 54.840 0.061 0.000 0.748 352 L CB -0.718 41.387 42.059 0.076 0.000 0.891 352 L HN 0.289 nan 8.230 nan 0.000 0.431 353 D N 0.341 120.756 120.400 0.025 0.000 2.116 353 D HA -0.232 4.410 4.640 0.003 0.000 0.193 353 D C 2.188 178.490 176.300 0.004 0.000 0.998 353 D CA 1.614 55.621 54.000 0.012 0.000 0.836 353 D CB -0.096 40.707 40.800 0.004 0.000 0.951 353 D HN 0.232 nan 8.370 nan 0.000 0.449 354 L N -0.389 120.837 121.223 0.005 0.000 2.093 354 L HA -0.074 4.268 4.340 0.003 0.000 0.208 354 L C 2.478 179.346 176.870 -0.004 0.000 1.085 354 L CA 0.329 55.168 54.840 -0.002 0.000 0.755 354 L CB -0.470 41.596 42.059 0.011 0.000 0.904 354 L HN 0.187 nan 8.230 nan 0.000 0.435 355 L N 0.020 121.269 121.223 0.044 0.000 2.187 355 L HA -0.220 4.122 4.340 0.003 0.000 0.213 355 L C 1.911 178.781 176.870 0.000 0.000 1.100 355 L CA 1.701 56.584 54.840 0.072 0.000 0.765 355 L CB -0.597 41.549 42.059 0.145 0.000 0.904 355 L HN 0.215 nan 8.230 nan 0.000 0.437 356 D N -0.133 120.262 120.400 -0.009 0.000 2.219 356 D HA -0.089 4.552 4.640 0.003 0.000 0.205 356 D C 0.818 177.078 176.300 -0.067 0.000 0.970 356 D CA 0.909 54.896 54.000 -0.022 0.000 0.851 356 D CB 0.083 40.878 40.800 -0.008 0.000 0.943 356 D HN 0.577 nan 8.370 nan 0.000 0.488 357 K N 0.000 120.340 120.400 -0.100 0.000 2.780 357 K HA 0.000 4.322 4.320 0.003 0.000 0.191 357 K CA 0.000 56.200 56.287 -0.144 0.000 0.838 357 K CB 0.000 32.438 32.500 -0.103 0.000 1.064 357 K HN 0.000 nan 8.250 nan 0.000 0.543