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 1wyw_1_A DATA FIRST_RESID 117 DATA SEQUENCE AELLTKTLPD ILTFNLDIVI IGINPGLMAA YKGHHYPGPG NHFWKCLFMS DATA SEQUENCE GLSEVQLNHM DDHTLPGKYG IGFTNMVERT TPGSKDLSSK EFREGGRILV DATA SEQUENCE QKLQKYQPRI AVFNGKCIYE IFSKEVFGVK VKNLEFGLQP HKIPDTETLC DATA SEQUENCE YVMPSSSARC AQFPRAQDKV HYYIKLKDLR DQLKGIERNM DVQEVQYTFD DATA SEQUENCE LQLAQEDAKK MAVKEE 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 117 A HA 0.000 nan 4.320 nan 0.000 0.244 117 A C 0.000 177.581 177.584 -0.005 0.000 1.274 117 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 117 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 118 E N 0.791 120.993 120.200 0.004 0.000 2.354 118 E HA 0.241 4.591 4.350 0.000 0.000 0.269 118 E C 0.941 177.557 176.600 0.025 0.000 1.036 118 E CA -0.622 55.790 56.400 0.020 0.000 0.876 118 E CB 1.050 30.758 29.700 0.013 0.000 1.009 118 E HN 0.656 nan 8.360 nan 0.000 0.416 119 L N 4.016 125.273 121.223 0.056 0.000 2.034 119 L HA -0.266 4.074 4.340 0.000 0.000 0.217 119 L C 1.734 178.622 176.870 0.030 0.000 1.077 119 L CA 1.854 56.736 54.840 0.070 0.000 0.769 119 L CB -0.398 41.722 42.059 0.102 0.000 0.890 119 L HN 0.669 nan 8.230 nan 0.000 0.435 120 L N -0.921 120.312 121.223 0.016 0.000 2.549 120 L HA -0.118 4.222 4.340 0.000 0.000 0.229 120 L C 2.008 178.875 176.870 -0.006 0.000 1.158 120 L CA 1.207 56.048 54.840 0.002 0.000 0.842 120 L CB -0.901 41.157 42.059 -0.002 0.000 0.952 120 L HN 0.564 nan 8.230 nan 0.000 0.452 121 T N -4.653 109.897 114.554 -0.006 0.000 3.044 121 T HA 0.071 4.421 4.350 0.000 0.000 0.250 121 T C 0.881 175.570 174.700 -0.020 0.000 1.081 121 T CA -0.306 61.786 62.100 -0.013 0.000 1.040 121 T CB 0.104 68.965 68.868 -0.012 0.000 0.962 121 T HN 0.094 nan 8.240 nan 0.000 0.506 122 K N 2.526 122.913 120.400 -0.021 0.000 2.258 122 K HA 0.419 4.739 4.320 0.000 0.000 0.264 122 K C 0.272 176.848 176.600 -0.041 0.000 1.007 122 K CA -0.071 56.194 56.287 -0.036 0.000 0.941 122 K CB 0.716 33.191 32.500 -0.042 0.000 0.966 122 K HN 0.459 nan 8.250 nan 0.000 0.480 123 T N -1.240 113.283 114.554 -0.052 0.000 2.907 123 T HA 0.528 4.878 4.350 0.000 0.000 0.290 123 T C -1.106 173.544 174.700 -0.084 0.000 1.066 123 T CA -1.039 61.028 62.100 -0.054 0.000 1.012 123 T CB 1.120 69.967 68.868 -0.035 0.000 1.184 123 T HN 0.272 nan 8.240 nan 0.000 0.522 124 L N 1.826 122.993 121.223 -0.094 0.000 2.316 124 L HA 0.595 4.935 4.340 0.000 0.000 0.280 124 L C -2.710 174.113 176.870 -0.078 0.000 1.006 124 L CA -2.079 52.667 54.840 -0.157 0.000 0.836 124 L CB 0.855 42.752 42.059 -0.270 0.000 1.221 124 L HN 0.486 nan 8.230 nan 0.000 0.418 125 P HA 0.144 nan 4.420 nan 0.000 0.263 125 P C -1.189 176.191 177.300 0.134 0.000 1.195 125 P CA -0.081 63.030 63.100 0.017 0.000 0.762 125 P CB 0.255 31.952 31.700 -0.005 0.000 0.799 126 D N 2.498 122.971 120.400 0.121 0.000 2.398 126 D HA 0.226 4.867 4.640 0.000 0.000 0.247 126 D C -0.222 176.131 176.300 0.089 0.000 1.227 126 D CA -0.186 53.903 54.000 0.149 0.000 0.980 126 D CB 0.464 41.297 40.800 0.056 0.000 1.106 126 D HN 0.213 nan 8.370 nan 0.000 0.493 127 I N 0.292 120.875 120.570 0.023 0.000 2.537 127 I HA 0.263 4.433 4.170 0.000 0.000 0.276 127 I C -0.888 175.155 176.117 -0.123 0.000 1.063 127 I CA -0.515 60.795 61.300 0.017 0.000 1.144 127 I CB 0.246 38.341 38.000 0.158 0.000 1.252 127 I HN 0.153 nan 8.210 nan 0.000 0.480 128 L N 5.148 126.208 121.223 -0.271 0.000 2.388 128 L HA 0.770 5.110 4.340 0.000 0.000 0.264 128 L C -0.103 176.356 176.870 -0.685 0.000 0.998 128 L CA -0.444 54.047 54.840 -0.583 0.000 0.817 128 L CB 2.677 44.166 42.059 -0.950 0.000 1.338 128 L HN 0.553 nan 8.230 nan 0.000 0.414 129 T N -2.419 111.733 114.554 -0.669 0.000 2.711 129 T HA 0.584 4.934 4.350 0.000 0.000 0.302 129 T C -0.724 173.854 174.700 -0.204 0.000 1.373 129 T CA -0.735 61.151 62.100 -0.357 0.000 1.000 129 T CB 1.012 69.839 68.868 -0.069 0.000 1.483 129 T HN 0.108 nan 8.240 nan 0.000 0.499 130 F N 1.482 121.564 119.950 0.220 0.000 2.368 130 F HA 0.484 5.011 4.527 0.000 0.000 0.315 130 F C 1.525 177.381 175.800 0.094 0.000 1.145 130 F CA -0.355 57.769 58.000 0.206 0.000 1.095 130 F CB 0.231 39.325 39.000 0.158 0.000 1.286 130 F HN 0.725 nan 8.300 nan 0.000 0.530 131 N N 0.047 118.913 118.700 0.277 0.000 2.741 131 N HA -0.217 4.523 4.740 0.000 0.000 0.250 131 N C -0.900 174.658 175.510 0.080 0.000 1.115 131 N CA 0.422 53.561 53.050 0.148 0.000 0.724 131 N CB -1.663 36.902 38.487 0.130 0.000 1.090 131 N HN 0.393 nan 8.380 nan 0.000 0.558 132 L N 0.596 121.851 121.223 0.052 0.000 2.395 132 L HA 0.171 4.511 4.340 0.000 0.000 0.269 132 L C 1.464 178.327 176.870 -0.011 0.000 1.133 132 L CA -0.353 54.485 54.840 -0.004 0.000 0.812 132 L CB 0.565 42.587 42.059 -0.062 0.000 1.125 132 L HN -0.100 nan 8.230 nan 0.000 0.452 133 D N 1.803 122.185 120.400 -0.029 0.000 2.277 133 D HA 0.241 4.881 4.640 0.000 0.000 0.209 133 D C 0.268 176.522 176.300 -0.077 0.000 0.970 133 D CA 1.124 55.101 54.000 -0.039 0.000 0.874 133 D CB 0.804 41.583 40.800 -0.036 0.000 0.982 133 D HN 0.251 nan 8.370 nan 0.000 0.504 134 I N 0.499 121.003 120.570 -0.110 0.000 2.656 134 I HA 0.238 4.408 4.170 0.000 0.000 0.292 134 I C -1.153 174.827 176.117 -0.227 0.000 1.144 134 I CA -0.833 60.367 61.300 -0.167 0.000 1.038 134 I CB 3.420 41.307 38.000 -0.189 0.000 1.244 134 I HN -0.419 nan 8.210 nan 0.000 0.420 135 V N 6.227 125.991 119.914 -0.251 0.000 2.443 135 V HA 0.394 4.514 4.120 0.000 0.000 0.293 135 V C -0.117 175.771 176.094 -0.344 0.000 1.021 135 V CA -0.599 61.515 62.300 -0.310 0.000 0.848 135 V CB 1.928 33.605 31.823 -0.243 0.000 0.998 135 V HN 0.392 nan 8.190 nan 0.000 0.424 136 I N 6.148 126.466 120.570 -0.421 0.000 2.396 136 I HA 0.364 4.534 4.170 0.000 0.000 0.289 136 I C 0.009 176.019 176.117 -0.179 0.000 1.056 136 I CA 0.165 61.277 61.300 -0.314 0.000 1.365 136 I CB 0.843 38.617 38.000 -0.377 0.000 1.407 136 I HN 0.437 nan 8.210 nan 0.000 0.509 137 I N 5.716 126.156 120.570 -0.217 0.000 2.389 137 I HA 0.501 4.671 4.170 0.000 0.000 0.288 137 I C 0.676 176.787 176.117 -0.011 0.000 0.999 137 I CA -0.296 60.898 61.300 -0.177 0.000 1.129 137 I CB 1.936 39.648 38.000 -0.480 0.000 1.288 137 I HN 0.624 nan 8.210 nan 0.000 0.444 138 G N 4.741 113.608 108.800 0.112 0.000 2.887 138 G HA2 0.580 4.540 3.960 0.000 0.000 0.277 138 G HA3 0.580 4.540 3.960 0.000 0.000 0.277 138 G C 0.679 175.680 174.900 0.167 0.000 1.346 138 G CA -0.536 44.675 45.100 0.185 0.000 1.058 138 G HN 0.548 nan 8.290 nan 0.000 0.535 139 I N 0.334 121.016 120.570 0.186 0.000 2.193 139 I HA 0.059 4.229 4.170 0.000 0.000 0.240 139 I C 0.871 177.107 176.117 0.198 0.000 1.084 139 I CA 1.026 62.456 61.300 0.217 0.000 1.365 139 I CB -0.097 38.047 38.000 0.240 0.000 1.064 139 I HN 0.626 nan 8.210 nan 0.000 0.410 140 N N -0.566 118.217 118.700 0.139 0.000 3.116 140 N HA 0.262 5.002 4.740 0.000 0.000 0.244 140 N C -3.145 172.383 175.510 0.029 0.000 1.485 140 N CA -1.561 51.540 53.050 0.084 0.000 0.884 140 N CB 0.472 39.006 38.487 0.078 0.000 1.415 140 N HN -0.321 nan 8.380 nan 0.000 0.524 141 P HA 0.240 nan 4.420 nan 0.000 0.267 141 P C 0.310 177.576 177.300 -0.057 0.000 1.205 141 P CA 0.270 63.322 63.100 -0.080 0.000 0.765 141 P CB 0.271 31.915 31.700 -0.094 0.000 0.828 142 G N 2.223 110.973 108.800 -0.083 0.000 2.606 142 G HA2 0.114 4.074 3.960 0.000 0.000 0.252 142 G HA3 0.114 4.074 3.960 0.000 0.000 0.252 142 G C 1.029 175.908 174.900 -0.036 0.000 1.206 142 G CA -0.590 44.489 45.100 -0.036 0.000 0.861 142 G HN 0.442 nan 8.290 nan 0.000 0.561 143 L N 0.197 121.411 121.223 -0.015 0.000 2.012 143 L HA -0.141 4.199 4.340 0.000 0.000 0.210 143 L C 2.862 179.735 176.870 0.004 0.000 1.073 143 L CA 1.372 56.207 54.840 -0.008 0.000 0.748 143 L CB -0.346 41.700 42.059 -0.020 0.000 0.891 143 L HN 0.555 nan 8.230 nan 0.000 0.431 144 M N -0.062 119.527 119.600 -0.019 0.000 2.175 144 M HA -0.070 4.410 4.480 0.000 0.000 0.264 144 M C 2.262 178.560 176.300 -0.003 0.000 1.063 144 M CA 1.839 57.134 55.300 -0.009 0.000 1.119 144 M CB -0.388 32.185 32.600 -0.046 0.000 1.377 144 M HN 0.189 nan 8.290 nan 0.000 0.415 145 A N -0.252 122.529 122.820 -0.066 0.000 1.877 145 A HA -0.006 4.315 4.320 0.000 0.000 0.216 145 A C 2.357 179.867 177.584 -0.124 0.000 1.186 145 A CA 2.107 54.062 52.037 -0.136 0.000 0.620 145 A CB -1.468 17.378 19.000 -0.256 0.000 0.822 145 A HN 0.594 nan 8.150 nan 0.000 0.443 146 A N -1.777 120.991 122.820 -0.087 0.000 1.933 146 A HA -0.112 4.208 4.320 0.000 0.000 0.218 146 A C 2.154 179.725 177.584 -0.021 0.000 1.175 146 A CA 1.706 53.700 52.037 -0.071 0.000 0.628 146 A CB -0.799 18.178 19.000 -0.038 0.000 0.814 146 A HN 0.701 nan 8.150 nan 0.000 0.444 147 Y N 0.549 120.799 120.300 -0.083 0.000 2.145 147 Y HA -0.160 4.389 4.550 -0.000 0.000 0.286 147 Y C 2.217 178.087 175.900 -0.050 0.000 1.145 147 Y CA 2.327 60.391 58.100 -0.059 0.000 1.148 147 Y CB -0.085 38.346 38.460 -0.048 0.000 0.981 147 Y HN 0.237 nan 8.280 nan 0.000 0.507 148 K N -0.979 119.462 120.400 0.068 0.000 2.305 148 K HA 0.147 4.467 4.320 0.000 0.000 0.199 148 K C 1.082 177.667 176.600 -0.024 0.000 1.047 148 K CA 0.699 57.016 56.287 0.049 0.000 0.976 148 K CB -0.028 32.559 32.500 0.144 0.000 0.765 148 K HN 0.484 nan 8.250 nan 0.000 0.474 149 G N 2.261 110.982 108.800 -0.131 0.000 2.182 149 G HA2 -0.206 3.754 3.960 0.000 0.000 0.248 149 G HA3 -0.206 3.754 3.960 0.000 0.000 0.248 149 G C -0.476 174.131 174.900 -0.489 0.000 1.042 149 G CA -0.078 44.850 45.100 -0.288 0.000 0.775 149 G HN 0.376 nan 8.290 nan 0.000 0.501 150 H N -0.919 118.081 119.070 -0.115 0.000 2.961 150 H HA 0.335 4.891 4.556 0.000 0.000 0.371 150 H C -0.358 174.840 175.328 -0.216 0.000 1.190 150 H CA -0.770 55.246 56.048 -0.054 0.000 1.138 150 H CB 1.256 31.142 29.762 0.207 0.000 1.816 150 H HN 0.347 nan 8.280 nan 0.000 0.551 151 H N 1.837 120.892 119.070 -0.025 0.000 2.722 151 H HA -0.014 4.542 4.556 0.000 0.000 0.328 151 H C -0.047 175.281 175.328 -0.001 0.000 1.067 151 H CA 0.214 56.049 56.048 -0.355 0.000 1.447 151 H CB 0.504 29.670 29.762 -0.994 0.000 1.469 151 H HN 0.615 nan 8.280 nan 0.000 0.544 152 Y N -0.791 119.559 120.300 0.083 0.000 3.001 152 Y HA -0.179 4.371 4.550 0.000 0.000 0.199 152 Y C -2.085 174.047 175.900 0.387 0.000 1.320 152 Y CA -0.356 57.846 58.100 0.170 0.000 0.974 152 Y CB -1.988 36.480 38.460 0.013 0.000 1.291 152 Y HN 0.521 nan 8.280 nan 0.000 0.465 153 P HA 0.231 nan 4.420 nan 0.000 0.282 153 P C 0.974 178.329 177.300 0.093 0.000 1.274 153 P CA 0.688 63.784 63.100 -0.007 0.000 0.770 153 P CB 1.321 32.687 31.700 -0.556 0.000 0.867 154 G N 4.809 113.731 108.800 0.203 0.000 2.529 154 G HA2 0.153 4.114 3.960 0.000 0.000 0.277 154 G HA3 0.153 4.114 3.960 0.000 0.000 0.277 154 G C -1.096 173.840 174.900 0.060 0.000 1.383 154 G CA -0.733 44.458 45.100 0.152 0.000 1.050 154 G HN 0.398 nan 8.290 nan 0.000 0.526 155 P HA 0.088 nan 4.420 nan 0.000 0.249 155 P C 1.265 178.571 177.300 0.010 0.000 1.229 155 P CA 0.744 63.878 63.100 0.056 0.000 0.788 155 P CB 0.299 32.028 31.700 0.048 0.000 1.072 156 G N -0.135 108.665 108.800 0.000 0.000 3.061 156 G HA2 -0.056 3.904 3.960 0.000 0.000 0.208 156 G HA3 -0.056 3.904 3.960 0.000 0.000 0.208 156 G C 0.267 175.121 174.900 -0.077 0.000 1.175 156 G CA -0.029 45.050 45.100 -0.035 0.000 0.812 156 G HN 0.329 nan 8.290 nan 0.000 0.523 157 N N -1.776 116.888 118.700 -0.061 0.000 2.235 157 N HA 0.418 5.158 4.740 0.000 0.000 0.293 157 N C -0.080 175.398 175.510 -0.053 0.000 1.083 157 N CA -0.716 52.310 53.050 -0.040 0.000 0.801 157 N CB 1.301 39.907 38.487 0.199 0.000 1.559 157 N HN 0.102 nan 8.380 nan 0.000 0.472 158 H N 1.299 120.434 119.070 0.109 0.000 2.586 158 H HA 0.156 4.712 4.556 0.000 0.000 0.273 158 H C 0.749 176.043 175.328 -0.056 0.000 0.997 158 H CA -0.229 55.833 56.048 0.023 0.000 1.177 158 H CB 0.325 30.062 29.762 -0.042 0.000 1.471 158 H HN 0.515 nan 8.280 nan 0.000 0.538 159 F N 0.590 120.494 119.950 -0.076 0.000 2.043 159 F HA -0.280 4.247 4.527 0.000 0.000 0.297 159 F C 1.305 176.938 175.800 -0.280 0.000 1.121 159 F CA 1.659 59.496 58.000 -0.271 0.000 1.199 159 F CB -0.392 38.265 39.000 -0.571 0.000 0.968 159 F HN 0.144 nan 8.300 nan 0.000 0.478 160 W N 0.993 122.286 121.300 -0.012 0.000 2.342 160 W HA -0.142 4.518 4.660 -0.000 0.000 0.297 160 W C 2.484 178.903 176.519 -0.167 0.000 1.213 160 W CA 1.442 58.715 57.345 -0.121 0.000 1.251 160 W CB -0.471 29.052 29.460 0.105 0.000 1.136 160 W HN -0.060 nan 8.180 nan 0.000 0.526 161 K N -0.638 119.808 120.400 0.076 0.000 2.026 161 K HA -0.164 4.156 4.320 0.000 0.000 0.208 161 K C 1.911 178.402 176.600 -0.181 0.000 1.048 161 K CA 1.747 58.045 56.287 0.018 0.000 0.929 161 K CB -0.935 31.585 32.500 0.034 0.000 0.713 161 K HN 0.155 nan 8.250 nan 0.000 0.439 162 C N 1.000 120.040 119.300 -0.433 0.000 2.425 162 C HA -0.086 4.374 4.460 0.000 0.000 0.277 162 C C 2.574 177.124 174.990 -0.734 0.000 1.280 162 C CA 0.199 58.736 59.018 -0.802 0.000 1.744 162 C CB -0.777 26.012 27.740 -1.586 0.000 1.989 162 C HN 0.427 nan 8.230 nan 0.000 0.491 163 L N 0.090 120.923 121.223 -0.650 0.000 2.042 163 L HA -0.115 4.225 4.340 0.000 0.000 0.210 163 L C 2.083 178.837 176.870 -0.192 0.000 1.076 163 L CA 1.988 56.563 54.840 -0.443 0.000 0.749 163 L CB -0.848 40.846 42.059 -0.608 0.000 0.893 163 L HN 0.362 nan 8.230 nan 0.000 0.432 164 F N -0.599 119.198 119.950 -0.255 0.000 2.219 164 F HA -0.066 4.461 4.527 0.000 0.000 0.294 164 F C 2.201 177.900 175.800 -0.169 0.000 1.086 164 F CA 1.379 59.277 58.000 -0.171 0.000 1.330 164 F CB -0.340 38.599 39.000 -0.102 0.000 1.047 164 F HN 0.034 nan 8.300 nan 0.000 0.495 165 M N 0.084 119.456 119.600 -0.380 0.000 2.267 165 M HA -0.176 4.304 4.480 0.000 0.000 0.263 165 M C 2.056 178.119 176.300 -0.395 0.000 1.063 165 M CA 1.866 56.887 55.300 -0.465 0.000 1.090 165 M CB -0.479 31.921 32.600 -0.333 0.000 1.392 165 M HN 0.335 nan 8.290 nan 0.000 0.422 166 S N -1.164 114.340 115.700 -0.326 0.000 2.558 166 S HA 0.277 4.747 4.470 0.000 0.000 0.217 166 S C 1.547 176.026 174.600 -0.202 0.000 0.975 166 S CA 0.316 58.377 58.200 -0.231 0.000 0.912 166 S CB 0.050 63.165 63.200 -0.141 0.000 0.776 166 S HN 0.648 nan 8.310 nan 0.000 0.526 167 G N 1.138 109.795 108.800 -0.238 0.000 2.159 167 G HA2 -0.241 3.719 3.960 0.000 0.000 0.256 167 G HA3 -0.241 3.719 3.960 0.000 0.000 0.256 167 G C 0.544 175.383 174.900 -0.101 0.000 0.977 167 G CA 0.392 45.394 45.100 -0.163 0.000 0.652 167 G HN 0.501 nan 8.290 nan 0.000 0.531 168 L N 0.829 121.972 121.223 -0.134 0.000 2.201 168 L HA 0.134 4.474 4.340 0.000 0.000 0.212 168 L C 1.824 178.511 176.870 -0.304 0.000 1.105 168 L CA 1.515 56.259 54.840 -0.159 0.000 0.775 168 L CB -0.232 41.729 42.059 -0.165 0.000 0.913 168 L HN 0.598 nan 8.230 nan 0.000 0.440 169 S N -2.270 113.262 115.700 -0.281 0.000 2.532 169 S HA 0.286 4.756 4.470 0.000 0.000 0.301 169 S C 0.431 175.085 174.600 0.090 0.000 1.083 169 S CA -0.881 57.059 58.200 -0.432 0.000 1.025 169 S CB 2.000 64.977 63.200 -0.372 0.000 1.056 169 S HN 0.085 nan 8.310 nan 0.000 0.494 170 E N 0.220 120.559 120.200 0.231 0.000 2.152 170 E HA 0.034 4.384 4.350 0.000 0.000 0.192 170 E C 0.795 177.551 176.600 0.260 0.000 0.983 170 E CA 1.106 57.666 56.400 0.267 0.000 0.818 170 E CB -0.022 29.822 29.700 0.241 0.000 0.758 170 E HN 0.658 nan 8.360 nan 0.000 0.467 171 V N -1.627 118.313 119.914 0.044 0.000 3.158 171 V HA 0.361 4.481 4.120 0.000 0.000 0.311 171 V C -0.719 174.924 176.094 -0.753 0.000 1.181 171 V CA -1.474 60.582 62.300 -0.407 0.000 1.054 171 V CB 1.733 33.422 31.823 -0.222 0.000 1.085 171 V HN -0.200 nan 8.190 nan 0.000 0.446 172 Q N 1.135 120.250 119.800 -1.141 0.000 2.307 172 Q HA 0.532 4.872 4.340 0.000 0.000 0.261 172 Q C -0.961 174.860 176.000 -0.298 0.000 1.051 172 Q CA 0.404 55.781 55.803 -0.711 0.000 0.911 172 Q CB 0.035 28.420 28.738 -0.588 0.000 1.227 172 Q HN 0.750 nan 8.270 nan 0.000 0.418 173 L N 3.258 124.404 121.223 -0.128 0.000 2.397 173 L HA 0.620 4.960 4.340 0.000 0.000 0.266 173 L C 0.090 176.777 176.870 -0.305 0.000 1.040 173 L CA -1.160 53.574 54.840 -0.177 0.000 0.800 173 L CB 1.341 43.351 42.059 -0.081 0.000 1.324 173 L HN 0.832 nan 8.230 nan 0.000 0.469 174 N N -2.929 115.344 118.700 -0.711 0.000 2.831 174 N HA 0.185 4.925 4.740 0.000 0.000 0.276 174 N C 0.492 174.993 175.510 -1.682 0.000 1.416 174 N CA -0.766 51.698 53.050 -0.978 0.000 0.799 174 N CB 0.228 38.402 38.487 -0.521 0.000 1.554 174 N HN 0.624 nan 8.380 nan 0.000 0.541 175 H N -0.569 117.772 119.070 -1.216 0.000 2.460 175 H HA -0.073 4.483 4.556 0.000 0.000 0.297 175 H C 0.755 175.763 175.328 -0.533 0.000 1.103 175 H CA 1.420 57.112 56.048 -0.594 0.000 1.292 175 H CB -0.303 29.441 29.762 -0.031 0.000 1.376 175 H HN 0.542 nan 8.280 nan 0.000 0.531 176 M N 0.883 119.809 119.600 -1.125 0.000 2.630 176 M HA -0.042 4.438 4.480 0.000 0.000 0.254 176 M C 0.441 176.519 176.300 -0.370 0.000 1.092 176 M CA 0.769 55.533 55.300 -0.893 0.000 1.087 176 M CB 0.233 32.379 32.600 -0.756 0.000 1.453 176 M HN 0.129 nan 8.290 nan 0.000 0.509 177 D N 0.073 120.183 120.400 -0.483 0.000 2.369 177 D HA -0.055 4.585 4.640 0.000 0.000 0.211 177 D C 1.258 177.395 176.300 -0.271 0.000 1.077 177 D CA 0.419 54.163 54.000 -0.428 0.000 0.842 177 D CB -0.110 40.456 40.800 -0.390 0.000 0.947 177 D HN 0.416 nan 8.370 nan 0.000 0.509 178 D N 1.366 121.777 120.400 0.019 0.000 2.172 178 D HA -0.267 4.373 4.640 0.000 0.000 0.196 178 D C 1.695 178.201 176.300 0.343 0.000 0.999 178 D CA 1.486 55.761 54.000 0.459 0.000 0.856 178 D CB -1.015 40.073 40.800 0.480 0.000 0.934 178 D HN 0.472 nan 8.370 nan 0.000 0.453 179 H N -0.467 118.773 119.070 0.283 0.000 2.489 179 H HA -0.002 4.554 4.556 0.000 0.000 0.293 179 H C 1.887 177.327 175.328 0.187 0.000 1.066 179 H CA 1.846 58.022 56.048 0.213 0.000 1.305 179 H CB -0.940 28.913 29.762 0.152 0.000 1.386 179 H HN 0.314 nan 8.280 nan 0.000 0.551 180 T N -2.016 112.389 114.554 -0.249 0.000 3.088 180 T HA 0.027 4.377 4.350 0.000 0.000 0.259 180 T C 1.731 176.502 174.700 0.118 0.000 1.122 180 T CA 0.261 62.330 62.100 -0.051 0.000 1.095 180 T CB -0.312 68.479 68.868 -0.128 0.000 0.930 180 T HN 0.167 nan 8.240 nan 0.000 0.508 181 L N 1.893 123.272 121.223 0.259 0.000 2.046 181 L HA 0.133 4.473 4.340 0.000 0.000 0.208 181 L C -0.516 176.472 176.870 0.197 0.000 1.077 181 L CA 1.608 56.662 54.840 0.357 0.000 0.747 181 L CB -1.330 40.993 42.059 0.441 0.000 0.896 181 L HN 0.220 nan 8.230 nan 0.000 0.432 182 P HA -0.112 nan 4.420 nan 0.000 0.214 182 P C 1.654 178.978 177.300 0.039 0.000 1.162 182 P CA 1.755 64.888 63.100 0.056 0.000 0.879 182 P CB -0.216 31.508 31.700 0.040 0.000 0.786 183 G N -0.296 108.525 108.800 0.035 0.000 2.402 183 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 183 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 183 G C 1.618 176.476 174.900 -0.070 0.000 1.162 183 G CA 0.874 45.974 45.100 -0.001 0.000 0.777 183 G HN 0.275 nan 8.290 nan 0.000 0.539 184 K N -1.375 118.932 120.400 -0.154 0.000 2.284 184 K HA 0.155 4.475 4.320 0.000 0.000 0.198 184 K C 1.113 177.364 176.600 -0.581 0.000 1.048 184 K CA 0.242 56.281 56.287 -0.414 0.000 0.987 184 K CB 0.180 32.304 32.500 -0.626 0.000 0.800 184 K HN 0.396 nan 8.250 nan 0.000 0.486 185 Y N -0.992 119.327 120.300 0.031 0.000 2.527 185 Y HA 0.299 4.849 4.550 0.000 0.000 0.247 185 Y C 0.844 176.738 175.900 -0.009 0.000 1.138 185 Y CA -0.098 58.013 58.100 0.018 0.000 1.228 185 Y CB 1.400 39.884 38.460 0.040 0.000 1.252 185 Y HN 0.157 nan 8.280 nan 0.000 0.531 186 G N 1.580 110.435 108.800 0.090 0.000 2.221 186 G HA2 -0.292 3.668 3.960 0.000 0.000 0.265 186 G HA3 -0.292 3.668 3.960 0.000 0.000 0.265 186 G C -0.168 174.730 174.900 -0.004 0.000 1.041 186 G CA 0.399 45.520 45.100 0.034 0.000 0.807 186 G HN 0.333 nan 8.290 nan 0.000 0.502 187 I N -0.039 120.532 120.570 0.001 0.000 2.509 187 I HA 0.705 4.875 4.170 0.000 0.000 0.293 187 I C 0.783 176.765 176.117 -0.224 0.000 1.020 187 I CA -0.488 60.733 61.300 -0.131 0.000 1.088 187 I CB 2.133 40.063 38.000 -0.117 0.000 1.267 187 I HN 0.195 nan 8.210 nan 0.000 0.430 188 G N 4.217 112.777 108.800 -0.401 0.000 2.818 188 G HA2 0.833 4.793 3.960 0.000 0.000 0.286 188 G HA3 0.833 4.793 3.960 0.000 0.000 0.286 188 G C -1.624 172.843 174.900 -0.722 0.000 1.364 188 G CA -0.439 44.421 45.100 -0.399 0.000 0.938 188 G HN 0.343 nan 8.290 nan 0.000 0.490 189 F N -1.210 118.557 119.950 -0.304 0.000 2.601 189 F HA 0.791 5.318 4.527 0.000 0.000 0.309 189 F C 0.334 175.952 175.800 -0.303 0.000 1.089 189 F CA -0.583 57.172 58.000 -0.408 0.000 0.940 189 F CB 2.891 41.335 39.000 -0.926 0.000 1.273 189 F HN 0.705 nan 8.300 nan 0.000 0.450 190 T N 0.900 115.469 114.554 0.025 0.000 2.677 190 T HA 0.439 4.789 4.350 0.000 0.000 0.305 190 T C -2.080 172.659 174.700 0.065 0.000 1.569 190 T CA -0.760 61.371 62.100 0.050 0.000 0.984 190 T CB 1.458 70.324 68.868 -0.004 0.000 1.629 190 T HN 0.601 nan 8.240 nan 0.000 0.494 191 N N 0.690 119.433 118.700 0.071 0.000 2.416 191 N HA 0.345 5.085 4.740 0.000 0.000 0.276 191 N C 0.609 176.179 175.510 0.100 0.000 1.261 191 N CA -0.622 52.478 53.050 0.082 0.000 0.790 191 N CB 1.820 40.360 38.487 0.088 0.000 1.554 191 N HN 0.684 nan 8.380 nan 0.000 0.481 192 M N 0.716 120.401 119.600 0.142 0.000 2.080 192 M HA -0.021 4.459 4.480 0.000 0.000 0.260 192 M C -0.168 176.242 176.300 0.183 0.000 1.068 192 M CA 1.855 57.274 55.300 0.198 0.000 1.109 192 M CB 0.230 32.989 32.600 0.265 0.000 1.342 192 M HN 0.320 nan 8.290 nan 0.000 0.405 193 V N 0.877 120.892 119.914 0.168 0.000 2.540 193 V HA 0.178 4.298 4.120 0.000 0.000 0.302 193 V C 0.638 176.772 176.094 0.066 0.000 1.035 193 V CA -0.513 61.852 62.300 0.109 0.000 0.873 193 V CB 1.650 33.526 31.823 0.088 0.000 0.992 193 V HN 0.545 nan 8.190 nan 0.000 0.428 194 E N 3.776 124.001 120.200 0.040 0.000 2.371 194 E HA -0.047 4.303 4.350 0.000 0.000 0.194 194 E C 1.138 177.739 176.600 0.002 0.000 1.012 194 E CA -0.080 56.333 56.400 0.022 0.000 0.860 194 E CB 0.460 30.172 29.700 0.019 0.000 0.811 194 E HN 0.561 nan 8.360 nan 0.000 0.502 195 R N 1.757 122.254 120.500 -0.004 0.000 2.442 195 R HA 0.082 4.422 4.340 0.000 0.000 0.291 195 R C -0.765 175.525 176.300 -0.016 0.000 1.069 195 R CA 0.073 56.163 56.100 -0.017 0.000 1.022 195 R CB 0.662 30.944 30.300 -0.031 0.000 0.976 195 R HN -0.064 nan 8.270 nan 0.000 0.443 196 T N 3.134 117.677 114.554 -0.018 0.000 2.869 196 T HA 0.269 4.619 4.350 0.000 0.000 0.295 196 T C -0.306 174.387 174.700 -0.012 0.000 0.987 196 T CA 0.118 62.209 62.100 -0.015 0.000 1.109 196 T CB 1.224 70.082 68.868 -0.017 0.000 0.932 196 T HN 0.672 nan 8.240 nan 0.000 0.518 197 T N 4.049 118.600 114.554 -0.005 0.000 3.402 197 T HA 0.303 4.653 4.350 0.000 0.000 0.413 197 T C -3.045 171.661 174.700 0.009 0.000 1.695 197 T CA -1.100 60.998 62.100 -0.004 0.000 1.127 197 T CB 1.099 69.957 68.868 -0.017 0.000 1.562 197 T HN 0.324 nan 8.240 nan 0.000 0.470 198 P HA 0.472 nan 4.420 nan 0.000 0.274 198 P C 0.874 178.191 177.300 0.028 0.000 1.256 198 P CA 1.038 64.152 63.100 0.023 0.000 0.795 198 P CB 0.243 31.953 31.700 0.016 0.000 1.038 199 G N 0.379 109.205 108.800 0.043 0.000 2.179 199 G HA2 -0.295 3.665 3.960 0.000 0.000 0.257 199 G HA3 -0.295 3.665 3.960 0.000 0.000 0.257 199 G C 0.848 175.787 174.900 0.064 0.000 1.010 199 G CA 0.580 45.710 45.100 0.050 0.000 0.736 199 G HN 0.669 nan 8.290 nan 0.000 0.513 200 S N -0.992 114.757 115.700 0.082 0.000 2.547 200 S HA 0.066 4.536 4.470 0.000 0.000 0.235 200 S C 1.801 176.557 174.600 0.261 0.000 0.980 200 S CA 1.293 59.563 58.200 0.117 0.000 0.941 200 S CB 0.002 63.276 63.200 0.123 0.000 0.763 200 S HN 0.611 nan 8.310 nan 0.000 0.532 201 K N 0.699 121.228 120.400 0.214 0.000 2.365 201 K HA 0.048 4.368 4.320 0.000 0.000 0.199 201 K C 0.430 177.202 176.600 0.286 0.000 1.045 201 K CA 1.076 57.507 56.287 0.240 0.000 0.962 201 K CB -0.036 32.550 32.500 0.145 0.000 0.759 201 K HN 0.305 nan 8.250 nan 0.000 0.469 202 D N 0.452 120.984 120.400 0.220 0.000 2.788 202 D HA 0.160 4.800 4.640 0.000 0.000 0.289 202 D C -0.434 175.920 176.300 0.090 0.000 1.340 202 D CA -0.125 53.983 54.000 0.180 0.000 0.831 202 D CB 0.269 41.128 40.800 0.098 0.000 1.103 202 D HN -0.065 nan 8.370 nan 0.000 0.476 203 L N 0.347 121.554 121.223 -0.026 0.000 2.475 203 L HA 0.226 4.567 4.340 0.000 0.000 0.250 203 L C 1.178 177.864 176.870 -0.307 0.000 1.224 203 L CA -0.579 54.023 54.840 -0.396 0.000 0.821 203 L CB 0.412 41.857 42.059 -1.023 0.000 1.141 203 L HN 0.154 nan 8.230 nan 0.000 0.494 204 S N -0.717 114.816 115.700 -0.279 0.000 2.579 204 S HA -0.025 4.445 4.470 0.000 0.000 0.275 204 S C 1.111 175.679 174.600 -0.054 0.000 1.345 204 S CA -0.035 58.095 58.200 -0.117 0.000 1.031 204 S CB 1.388 64.531 63.200 -0.095 0.000 0.892 204 S HN 0.669 nan 8.310 nan 0.000 0.529 205 S N 1.605 117.346 115.700 0.068 0.000 2.383 205 S HA -0.188 4.282 4.470 0.000 0.000 0.229 205 S C 1.805 176.460 174.600 0.091 0.000 1.030 205 S CA 1.710 59.994 58.200 0.139 0.000 1.002 205 S CB -0.632 62.616 63.200 0.080 0.000 0.829 205 S HN 0.858 nan 8.310 nan 0.000 0.467 206 K N 0.563 120.977 120.400 0.024 0.000 2.097 206 K HA -0.095 4.225 4.320 0.000 0.000 0.205 206 K C 2.232 178.829 176.600 -0.006 0.000 1.050 206 K CA 1.603 57.894 56.287 0.006 0.000 0.938 206 K CB -0.276 32.218 32.500 -0.011 0.000 0.718 206 K HN 0.548 nan 8.250 nan 0.000 0.442 207 E N -0.565 119.597 120.200 -0.063 0.000 2.072 207 E HA -0.159 4.191 4.350 0.000 0.000 0.191 207 E C 1.704 178.285 176.600 -0.032 0.000 0.985 207 E CA 0.981 57.321 56.400 -0.101 0.000 0.801 207 E CB -0.055 29.512 29.700 -0.221 0.000 0.750 207 E HN 0.231 nan 8.360 nan 0.000 0.452 208 F N 1.097 121.045 119.950 -0.004 0.000 2.102 208 F HA -0.099 4.428 4.527 0.000 0.000 0.298 208 F C 2.605 178.389 175.800 -0.026 0.000 1.105 208 F CA 1.472 59.469 58.000 -0.004 0.000 1.239 208 F CB -0.648 38.347 39.000 -0.008 0.000 0.991 208 F HN 0.002 nan 8.300 nan 0.000 0.474 209 R N 0.196 120.793 120.500 0.162 0.000 2.081 209 R HA -0.168 4.173 4.340 0.000 0.000 0.235 209 R C 2.262 178.576 176.300 0.023 0.000 1.131 209 R CA 1.518 57.645 56.100 0.044 0.000 0.960 209 R CB -0.249 30.062 30.300 0.018 0.000 0.856 209 R HN 0.075 nan 8.270 nan 0.000 0.436 210 E N -0.378 119.842 120.200 0.034 0.000 2.072 210 E HA -0.077 4.273 4.350 0.000 0.000 0.190 210 E C 1.815 178.438 176.600 0.040 0.000 0.982 210 E CA 1.348 57.761 56.400 0.022 0.000 0.803 210 E CB -0.288 29.419 29.700 0.012 0.000 0.755 210 E HN 0.545 nan 8.360 nan 0.000 0.453 211 G N 0.316 109.157 108.800 0.069 0.000 2.422 211 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 211 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 211 G C 1.650 176.612 174.900 0.102 0.000 1.146 211 G CA 0.959 46.116 45.100 0.095 0.000 0.769 211 G HN 0.416 nan 8.290 nan 0.000 0.547 212 G N 0.341 109.191 108.800 0.084 0.000 2.418 212 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 212 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 212 G C 1.773 176.680 174.900 0.012 0.000 1.158 212 G CA 1.032 46.151 45.100 0.033 0.000 0.771 212 G HN 0.479 nan 8.290 nan 0.000 0.545 213 R N 0.079 120.578 120.500 -0.002 0.000 2.073 213 R HA 0.010 4.350 4.340 0.000 0.000 0.234 213 R C 2.550 178.872 176.300 0.036 0.000 1.134 213 R CA 1.339 57.441 56.100 0.002 0.000 0.952 213 R CB -0.352 29.947 30.300 -0.000 0.000 0.850 213 R HN 0.415 nan 8.270 nan 0.000 0.433 214 I N 0.887 121.485 120.570 0.047 0.000 2.226 214 I HA -0.282 3.888 4.170 0.000 0.000 0.245 214 I C 2.354 178.518 176.117 0.079 0.000 1.100 214 I CA 0.695 62.029 61.300 0.057 0.000 1.374 214 I CB -0.279 37.754 38.000 0.055 0.000 1.057 214 I HN 0.275 nan 8.210 nan 0.000 0.413 215 L N 0.627 121.912 121.223 0.103 0.000 2.017 215 L HA -0.154 4.186 4.340 0.000 0.000 0.208 215 L C 2.382 179.337 176.870 0.142 0.000 1.073 215 L CA 1.847 56.764 54.840 0.130 0.000 0.745 215 L CB -0.572 41.598 42.059 0.184 0.000 0.894 215 L HN -0.029 nan 8.230 nan 0.000 0.432 216 V N -0.368 119.639 119.914 0.155 0.000 2.407 216 V HA -0.323 3.797 4.120 0.000 0.000 0.248 216 V C 2.625 178.782 176.094 0.105 0.000 1.055 216 V CA 1.977 64.368 62.300 0.152 0.000 1.049 216 V CB -0.706 31.182 31.823 0.108 0.000 0.662 216 V HN 0.620 nan 8.190 nan 0.000 0.455 217 Q N -0.096 119.752 119.800 0.079 0.000 2.050 217 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 217 Q C 2.363 178.397 176.000 0.057 0.000 0.980 217 Q CA 1.774 57.611 55.803 0.057 0.000 0.840 217 Q CB -0.032 28.732 28.738 0.044 0.000 0.898 217 Q HN 0.609 nan 8.270 nan 0.000 0.424 218 K N -0.000 120.452 120.400 0.086 0.000 2.057 218 K HA -0.115 4.205 4.320 0.000 0.000 0.207 218 K C 2.096 178.796 176.600 0.166 0.000 1.049 218 K CA 1.039 57.407 56.287 0.135 0.000 0.931 218 K CB -0.066 32.544 32.500 0.183 0.000 0.714 218 K HN 0.233 nan 8.250 nan 0.000 0.440 219 L N 0.984 122.286 121.223 0.131 0.000 2.093 219 L HA -0.195 4.145 4.340 0.000 0.000 0.208 219 L C 2.320 179.257 176.870 0.111 0.000 1.085 219 L CA 1.249 56.163 54.840 0.123 0.000 0.755 219 L CB -0.350 41.772 42.059 0.105 0.000 0.904 219 L HN 0.235 nan 8.230 nan 0.000 0.435 220 Q N -0.261 119.594 119.800 0.091 0.000 2.297 220 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 220 Q C 2.074 178.104 176.000 0.049 0.000 0.962 220 Q CA 1.035 56.884 55.803 0.077 0.000 0.879 220 Q CB 0.072 28.851 28.738 0.069 0.000 0.947 220 Q HN 0.406 nan 8.270 nan 0.000 0.462 221 K N 0.038 120.433 120.400 -0.008 0.000 2.044 221 K HA -0.088 4.232 4.320 0.000 0.000 0.204 221 K C 1.364 177.900 176.600 -0.107 0.000 1.045 221 K CA 0.880 57.099 56.287 -0.115 0.000 0.951 221 K CB 0.043 32.334 32.500 -0.348 0.000 0.738 221 K HN 0.141 nan 8.250 nan 0.000 0.443 222 Y N 1.275 121.562 120.300 -0.022 0.000 2.457 222 Y HA 0.061 4.611 4.550 0.000 0.000 0.292 222 Y C 0.146 176.085 175.900 0.066 0.000 1.125 222 Y CA 0.400 58.428 58.100 -0.120 0.000 1.254 222 Y CB 0.156 38.446 38.460 -0.283 0.000 1.012 222 Y HN 0.180 nan 8.280 nan 0.000 0.555 223 Q N 0.618 120.532 119.800 0.191 0.000 2.447 223 Q HA -0.184 4.156 4.340 0.000 0.000 0.348 223 Q C -2.589 173.484 176.000 0.122 0.000 1.421 223 Q CA -0.285 55.607 55.803 0.148 0.000 0.978 223 Q CB -1.386 27.443 28.738 0.150 0.000 1.191 223 Q HN 0.315 nan 8.270 nan 0.000 0.371 224 P HA 0.023 nan 4.420 nan 0.000 0.277 224 P C 0.055 177.372 177.300 0.029 0.000 1.240 224 P CA -0.117 63.003 63.100 0.034 0.000 0.798 224 P CB 0.807 32.494 31.700 -0.023 0.000 0.979 225 R N 0.999 121.507 120.500 0.013 0.000 2.096 225 R HA 0.055 4.395 4.340 0.000 0.000 0.235 225 R C 0.603 176.907 176.300 0.007 0.000 1.127 225 R CA 1.214 57.322 56.100 0.013 0.000 0.968 225 R CB -0.293 30.006 30.300 -0.001 0.000 0.861 225 R HN 0.522 nan 8.270 nan 0.000 0.440 226 I N -0.279 120.275 120.570 -0.026 0.000 2.534 226 I HA 0.306 4.476 4.170 0.000 0.000 0.288 226 I C -0.952 175.124 176.117 -0.068 0.000 1.077 226 I CA -0.950 60.334 61.300 -0.027 0.000 1.051 226 I CB 2.194 40.153 38.000 -0.068 0.000 1.234 226 I HN -0.080 nan 8.210 nan 0.000 0.425 227 A N 6.428 129.221 122.820 -0.044 0.000 2.279 227 A HA 0.630 4.950 4.320 0.000 0.000 0.306 227 A C -0.354 177.108 177.584 -0.204 0.000 1.300 227 A CA -0.378 51.541 52.037 -0.197 0.000 0.925 227 A CB 0.410 19.286 19.000 -0.205 0.000 1.152 227 A HN 0.478 nan 8.150 nan 0.000 0.544 228 V N 4.210 123.956 119.914 -0.281 0.000 2.333 228 V HA 0.240 4.361 4.120 0.000 0.000 0.274 228 V C -0.682 175.256 176.094 -0.260 0.000 1.028 228 V CA -0.145 62.068 62.300 -0.145 0.000 0.851 228 V CB 0.011 31.741 31.823 -0.155 0.000 1.000 228 V HN 0.676 nan 8.190 nan 0.000 0.456 229 F N 3.412 123.343 119.950 -0.032 0.000 2.445 229 F HA 0.296 4.823 4.527 -0.000 0.000 0.359 229 F C 1.060 176.865 175.800 0.009 0.000 1.101 229 F CA -0.375 57.620 58.000 -0.008 0.000 1.177 229 F CB 0.429 39.454 39.000 0.041 0.000 1.110 229 F HN 0.397 nan 8.300 nan 0.000 0.522 230 N N 3.464 122.241 118.700 0.130 0.000 2.671 230 N HA 0.350 5.090 4.740 0.000 0.000 0.274 230 N C 0.013 175.629 175.510 0.176 0.000 1.188 230 N CA 0.525 53.638 53.050 0.104 0.000 1.065 230 N CB -0.258 38.275 38.487 0.076 0.000 1.415 230 N HN 0.868 nan 8.380 nan 0.000 0.511 231 G N 1.832 110.751 108.800 0.199 0.000 2.674 231 G HA2 -0.153 3.807 3.960 0.000 0.000 0.686 231 G HA3 -0.153 3.807 3.960 0.000 0.000 0.686 231 G C 0.483 175.514 174.900 0.219 0.000 1.195 231 G CA -0.610 44.633 45.100 0.238 0.000 0.776 231 G HN 0.433 nan 8.290 nan 0.000 0.654 232 K N -0.152 120.358 120.400 0.184 0.000 2.147 232 K HA -0.082 4.239 4.320 0.000 0.000 0.205 232 K C 2.620 179.267 176.600 0.078 0.000 1.049 232 K CA 1.748 58.067 56.287 0.053 0.000 0.936 232 K CB -0.240 32.201 32.500 -0.099 0.000 0.722 232 K HN 0.567 nan 8.250 nan 0.000 0.446 233 C N 0.614 119.970 119.300 0.095 0.000 2.413 233 C HA -0.154 4.306 4.460 0.000 0.000 0.277 233 C C 2.549 177.559 174.990 0.033 0.000 1.228 233 C CA 0.423 59.476 59.018 0.059 0.000 1.731 233 C CB -0.620 27.171 27.740 0.085 0.000 2.042 233 C HN 0.485 nan 8.230 nan 0.000 0.468 234 I N -0.381 120.252 120.570 0.105 0.000 2.315 234 I HA -0.164 4.006 4.170 0.000 0.000 0.248 234 I C 2.171 178.359 176.117 0.117 0.000 1.117 234 I CA 1.463 62.837 61.300 0.124 0.000 1.404 234 I CB -0.807 37.339 38.000 0.244 0.000 1.071 234 I HN 0.459 nan 8.210 nan 0.000 0.419 235 Y N 1.523 121.801 120.300 -0.037 0.000 2.242 235 Y HA -0.177 4.373 4.550 0.000 0.000 0.291 235 Y C 2.339 178.129 175.900 -0.182 0.000 1.137 235 Y CA 1.974 59.865 58.100 -0.347 0.000 1.181 235 Y CB -0.249 37.931 38.460 -0.468 0.000 0.989 235 Y HN 0.321 nan 8.280 nan 0.000 0.527 236 E N -0.025 120.095 120.200 -0.133 0.000 2.077 236 E HA -0.205 4.145 4.350 0.000 0.000 0.193 236 E C 2.182 178.638 176.600 -0.240 0.000 0.989 236 E CA 1.667 57.965 56.400 -0.170 0.000 0.800 236 E CB -0.226 29.426 29.700 -0.079 0.000 0.746 236 E HN 0.522 nan 8.360 nan 0.000 0.452 237 I N 0.358 120.777 120.570 -0.251 0.000 2.202 237 I HA -0.248 3.922 4.170 0.000 0.000 0.242 237 I C 2.274 178.202 176.117 -0.314 0.000 1.091 237 I CA 0.892 61.970 61.300 -0.370 0.000 1.368 237 I CB -0.233 37.379 38.000 -0.646 0.000 1.058 237 I HN 0.072 nan 8.210 nan 0.000 0.410 238 F N 1.067 120.771 119.950 -0.410 0.000 2.095 238 F HA -0.311 4.216 4.527 -0.000 0.000 0.298 238 F C 2.847 178.310 175.800 -0.562 0.000 1.104 238 F CA 2.016 59.766 58.000 -0.417 0.000 1.232 238 F CB -0.348 38.417 39.000 -0.392 0.000 0.987 238 F HN -0.023 nan 8.300 nan 0.000 0.475 239 S N -0.134 115.255 115.700 -0.517 0.000 2.368 239 S HA -0.255 4.215 4.470 0.000 0.000 0.225 239 S C 2.259 176.697 174.600 -0.270 0.000 1.030 239 S CA 1.665 59.631 58.200 -0.390 0.000 0.999 239 S CB -0.549 62.461 63.200 -0.316 0.000 0.844 239 S HN 0.535 nan 8.310 nan 0.000 0.459 240 K N 0.240 120.487 120.400 -0.255 0.000 2.025 240 K HA -0.069 4.251 4.320 0.000 0.000 0.207 240 K C 1.734 178.222 176.600 -0.188 0.000 1.049 240 K CA 1.529 57.710 56.287 -0.177 0.000 0.933 240 K CB -0.141 32.270 32.500 -0.149 0.000 0.714 240 K HN 0.269 nan 8.250 nan 0.000 0.438 241 E N 0.138 120.189 120.200 -0.249 0.000 2.385 241 E HA -0.039 4.311 4.350 0.000 0.000 0.194 241 E C 1.903 178.319 176.600 -0.307 0.000 1.013 241 E CA 0.500 56.773 56.400 -0.212 0.000 0.866 241 E CB 0.537 30.154 29.700 -0.138 0.000 0.832 241 E HN 0.170 nan 8.360 nan 0.000 0.500 242 V N -0.498 119.088 119.914 -0.548 0.000 2.627 242 V HA 0.038 4.158 4.120 0.000 0.000 0.239 242 V C 1.819 177.663 176.094 -0.415 0.000 1.077 242 V CA 0.669 62.569 62.300 -0.667 0.000 1.103 242 V CB -0.377 30.594 31.823 -1.419 0.000 0.802 242 V HN 0.121 nan 8.190 nan 0.000 0.482 243 F N 1.023 120.748 119.950 -0.373 0.000 2.512 243 F HA 0.296 4.823 4.527 0.000 0.000 0.296 243 F C 1.897 177.578 175.800 -0.199 0.000 1.110 243 F CA 0.659 58.504 58.000 -0.259 0.000 1.446 243 F CB 0.001 38.826 39.000 -0.293 0.000 1.092 243 F HN 0.379 nan 8.300 nan 0.000 0.554 244 G N 1.357 110.142 108.800 -0.026 0.000 2.198 244 G HA2 -0.231 3.729 3.960 0.000 0.000 0.257 244 G HA3 -0.231 3.729 3.960 0.000 0.000 0.257 244 G C -0.560 174.320 174.900 -0.034 0.000 1.042 244 G CA 0.046 45.121 45.100 -0.042 0.000 0.791 244 G HN 0.180 nan 8.290 nan 0.000 0.502 245 V N 0.043 119.936 119.914 -0.035 0.000 2.569 245 V HA 0.435 4.555 4.120 0.000 0.000 0.301 245 V C 0.386 176.449 176.094 -0.052 0.000 1.044 245 V CA -1.107 61.166 62.300 -0.045 0.000 0.874 245 V CB 1.993 33.773 31.823 -0.072 0.000 1.002 245 V HN 0.375 nan 8.190 nan 0.000 0.424 246 K N 4.277 124.651 120.400 -0.044 0.000 2.262 246 K HA 0.380 4.700 4.320 0.000 0.000 0.288 246 K C -0.260 176.325 176.600 -0.027 0.000 1.090 246 K CA -0.197 56.064 56.287 -0.043 0.000 0.918 246 K CB 1.186 33.666 32.500 -0.034 0.000 1.139 246 K HN 0.566 nan 8.250 nan 0.000 0.462 247 V N 3.674 123.576 119.914 -0.021 0.000 2.673 247 V HA 0.201 4.321 4.120 0.000 0.000 0.303 247 V C -0.194 175.905 176.094 0.008 0.000 1.046 247 V CA 0.627 62.937 62.300 0.017 0.000 1.126 247 V CB 0.264 32.129 31.823 0.070 0.000 0.934 247 V HN 0.825 nan 8.190 nan 0.000 0.487 248 K N 3.969 124.376 120.400 0.013 0.000 2.182 248 K HA 0.476 4.796 4.320 0.000 0.000 0.262 248 K C 0.353 176.951 176.600 -0.003 0.000 0.957 248 K CA -0.041 56.246 56.287 0.000 0.000 0.842 248 K CB 0.068 32.568 32.500 0.000 0.000 1.099 248 K HN 1.025 nan 8.250 nan 0.000 0.438 249 N N 0.144 118.834 118.700 -0.017 0.000 2.714 249 N HA -0.167 4.573 4.740 0.000 0.000 0.253 249 N C -0.244 175.239 175.510 -0.045 0.000 1.024 249 N CA 0.313 53.347 53.050 -0.028 0.000 0.726 249 N CB -1.071 37.406 38.487 -0.017 0.000 0.908 249 N HN 0.642 nan 8.380 nan 0.000 0.542 250 L N 1.035 122.222 121.223 -0.061 0.000 2.513 250 L HA 0.097 4.437 4.340 0.000 0.000 0.272 250 L C 0.457 177.210 176.870 -0.196 0.000 1.187 250 L CA 0.730 55.512 54.840 -0.097 0.000 0.895 250 L CB 0.485 42.496 42.059 -0.081 0.000 1.147 250 L HN 0.057 nan 8.230 nan 0.000 0.483 251 E N 4.276 124.357 120.200 -0.197 0.000 2.222 251 E HA 0.301 4.651 4.350 0.000 0.000 0.267 251 E C -0.609 175.799 176.600 -0.321 0.000 0.963 251 E CA -0.596 55.677 56.400 -0.212 0.000 0.837 251 E CB 1.130 30.784 29.700 -0.076 0.000 1.183 251 E HN 0.459 nan 8.360 nan 0.000 0.403 252 F N 0.264 120.091 119.950 -0.206 0.000 2.399 252 F HA 0.399 4.926 4.527 -0.000 0.000 0.313 252 F C 1.626 177.182 175.800 -0.405 0.000 1.202 252 F CA 1.442 59.175 58.000 -0.447 0.000 1.192 252 F CB 0.590 39.041 39.000 -0.915 0.000 1.256 252 F HN 0.687 nan 8.300 nan 0.000 0.558 253 G N 0.303 108.833 108.800 -0.450 0.000 2.508 253 G HA2 -0.186 3.774 3.960 0.000 0.000 0.220 253 G HA3 -0.186 3.774 3.960 0.000 0.000 0.220 253 G C -1.506 172.893 174.900 -0.835 0.000 1.287 253 G CA -0.813 43.844 45.100 -0.738 0.000 0.916 253 G HN 0.678 nan 8.290 nan 0.000 0.574 254 L N 1.068 122.081 121.223 -0.351 0.000 2.426 254 L HA 0.545 4.885 4.340 0.000 0.000 0.271 254 L C 0.586 177.372 176.870 -0.140 0.000 1.169 254 L CA 0.014 54.795 54.840 -0.100 0.000 0.836 254 L CB 0.962 43.078 42.059 0.096 0.000 1.112 254 L HN 0.648 nan 8.230 nan 0.000 0.465 255 Q N 5.789 125.515 119.800 -0.125 0.000 2.248 255 Q HA 0.444 4.784 4.340 0.000 0.000 0.263 255 Q C -1.769 174.198 176.000 -0.056 0.000 1.007 255 Q CA -1.734 53.998 55.803 -0.118 0.000 0.877 255 Q CB 0.899 29.528 28.738 -0.181 0.000 1.315 255 Q HN 0.488 nan 8.270 nan 0.000 0.454 256 P HA -0.034 nan 4.420 nan 0.000 0.231 256 P C -0.261 176.866 177.300 -0.289 0.000 1.168 256 P CA 0.881 63.836 63.100 -0.241 0.000 0.779 256 P CB 0.540 32.018 31.700 -0.370 0.000 0.844 257 H N 0.622 119.706 119.070 0.023 0.000 2.472 257 H HA 0.400 4.956 4.556 0.000 0.000 0.335 257 H C 0.351 175.790 175.328 0.186 0.000 1.136 257 H CA -0.302 55.752 56.048 0.010 0.000 1.264 257 H CB 1.644 31.268 29.762 -0.230 0.000 1.486 257 H HN -0.008 nan 8.280 nan 0.000 0.517 258 K N 1.377 121.970 120.400 0.322 0.000 2.139 258 K HA 0.318 4.638 4.320 0.000 0.000 0.243 258 K C 0.162 177.055 176.600 0.488 0.000 0.983 258 K CA -0.952 55.534 56.287 0.332 0.000 0.890 258 K CB 1.552 34.178 32.500 0.210 0.000 1.090 258 K HN 0.298 nan 8.250 nan 0.000 0.445 259 I N 2.957 123.771 120.570 0.407 0.000 2.683 259 I HA 0.013 4.183 4.170 0.000 0.000 0.286 259 I C -2.048 174.283 176.117 0.355 0.000 1.175 259 I CA -2.209 59.343 61.300 0.420 0.000 1.429 259 I CB -0.331 37.841 38.000 0.286 0.000 1.371 259 I HN 0.288 nan 8.210 nan 0.000 0.569 260 P HA -0.094 nan 4.420 nan 0.000 0.257 260 P C -0.138 177.269 177.300 0.179 0.000 1.153 260 P CA 0.676 63.936 63.100 0.268 0.000 0.762 260 P CB 0.125 31.945 31.700 0.201 0.000 0.743 261 D N 0.237 120.728 120.400 0.151 0.000 2.772 261 D HA -0.145 4.495 4.640 0.000 0.000 0.233 261 D C 0.312 176.675 176.300 0.106 0.000 1.143 261 D CA 1.765 55.831 54.000 0.110 0.000 0.700 261 D CB -1.538 39.315 40.800 0.087 0.000 1.076 261 D HN 0.543 nan 8.370 nan 0.000 0.430 262 T N -4.207 110.421 114.554 0.125 0.000 2.754 262 T HA 0.497 4.847 4.350 0.000 0.000 0.296 262 T C 0.396 175.163 174.700 0.112 0.000 1.205 262 T CA -0.758 61.409 62.100 0.113 0.000 1.009 262 T CB 2.300 71.242 68.868 0.124 0.000 1.368 262 T HN -0.231 nan 8.240 nan 0.000 0.509 263 E N 0.672 120.930 120.200 0.097 0.000 2.465 263 E HA 0.195 4.545 4.350 0.000 0.000 0.195 263 E C 0.016 176.672 176.600 0.094 0.000 1.028 263 E CA -0.012 56.441 56.400 0.087 0.000 0.899 263 E CB 0.243 29.983 29.700 0.067 0.000 1.032 263 E HN 0.680 nan 8.360 nan 0.000 0.468 264 T N 2.285 116.906 114.554 0.112 0.000 2.799 264 T HA 0.205 4.555 4.350 0.000 0.000 0.296 264 T C 0.842 175.625 174.700 0.139 0.000 0.947 264 T CA 0.025 62.191 62.100 0.109 0.000 1.141 264 T CB 0.543 69.476 68.868 0.109 0.000 0.891 264 T HN 0.001 nan 8.240 nan 0.000 0.533 265 L N 2.152 123.444 121.223 0.116 0.000 2.466 265 L HA 0.394 4.734 4.340 0.000 0.000 0.257 265 L C 0.132 177.115 176.870 0.189 0.000 1.189 265 L CA -0.828 54.096 54.840 0.141 0.000 0.813 265 L CB 0.526 42.650 42.059 0.107 0.000 1.118 265 L HN 0.629 nan 8.230 nan 0.000 0.471 266 C N 1.110 120.544 119.300 0.224 0.000 2.319 266 C HA 0.460 4.920 4.460 0.000 0.000 0.323 266 C C -0.489 174.607 174.990 0.177 0.000 1.277 266 C CA -0.660 58.534 59.018 0.293 0.000 1.517 266 C CB 0.278 28.213 27.740 0.324 0.000 2.206 266 C HN 0.523 nan 8.230 nan 0.000 0.486 267 Y N 2.485 122.838 120.300 0.088 0.000 2.376 267 Y HA 0.674 5.224 4.550 0.000 0.000 0.340 267 Y C -0.580 175.329 175.900 0.015 0.000 0.965 267 Y CA -0.515 57.580 58.100 -0.007 0.000 1.078 267 Y CB 1.273 39.715 38.460 -0.029 0.000 1.193 267 Y HN 0.476 nan 8.280 nan 0.000 0.452 268 V N 7.325 126.990 119.914 -0.415 0.000 2.417 268 V HA 0.487 4.607 4.120 0.000 0.000 0.291 268 V C -0.198 175.800 176.094 -0.161 0.000 1.024 268 V CA -0.598 61.579 62.300 -0.205 0.000 0.861 268 V CB 1.247 32.871 31.823 -0.331 0.000 0.985 268 V HN 0.821 nan 8.190 nan 0.000 0.436 269 M N 5.149 124.760 119.600 0.018 0.000 2.716 269 M HA 0.550 5.030 4.480 0.000 0.000 0.307 269 M C -2.840 173.438 176.300 -0.036 0.000 1.223 269 M CA -2.016 53.224 55.300 -0.099 0.000 0.871 269 M CB 2.531 35.068 32.600 -0.106 0.000 1.739 269 M HN 0.267 nan 8.290 nan 0.000 0.475 270 P HA 0.035 nan 4.420 nan 0.000 0.271 270 P C -0.577 176.763 177.300 0.066 0.000 1.216 270 P CA -0.039 62.939 63.100 -0.203 0.000 0.776 270 P CB 0.632 31.832 31.700 -0.832 0.000 0.881 271 S N 1.870 117.695 115.700 0.209 0.000 2.563 271 S HA -0.015 4.455 4.470 0.000 0.000 0.294 271 S C 1.435 176.150 174.600 0.191 0.000 1.279 271 S CA 0.373 58.691 58.200 0.197 0.000 1.069 271 S CB -0.212 63.122 63.200 0.222 0.000 0.828 271 S HN 0.501 nan 8.310 nan 0.000 0.497 272 S N 3.454 119.249 115.700 0.159 0.000 2.522 272 S HA 0.042 4.512 4.470 0.000 0.000 0.227 272 S C 0.946 175.627 174.600 0.136 0.000 0.986 272 S CA 0.353 58.655 58.200 0.171 0.000 0.929 272 S CB -0.316 62.939 63.200 0.091 0.000 0.769 272 S HN 0.735 nan 8.310 nan 0.000 0.529 273 S N 1.013 116.794 115.700 0.136 0.000 2.560 273 S HA 0.484 4.954 4.470 0.000 0.000 0.284 273 S C 1.292 175.913 174.600 0.035 0.000 1.327 273 S CA -0.034 58.215 58.200 0.083 0.000 1.055 273 S CB 0.722 63.995 63.200 0.122 0.000 0.868 273 S HN 0.594 nan 8.310 nan 0.000 0.506 274 A N 5.004 127.763 122.820 -0.102 0.000 2.172 274 A HA -0.006 4.314 4.320 0.000 0.000 0.216 274 A C 2.062 179.699 177.584 0.087 0.000 1.154 274 A CA 1.014 53.008 52.037 -0.072 0.000 0.701 274 A CB -0.342 18.576 19.000 -0.136 0.000 0.789 274 A HN 0.938 nan 8.150 nan 0.000 0.465 275 R N -1.233 119.318 120.500 0.085 0.000 2.235 275 R HA 0.002 4.342 4.340 0.000 0.000 0.213 275 R C 0.905 177.286 176.300 0.135 0.000 1.059 275 R CA 0.384 56.544 56.100 0.100 0.000 0.997 275 R CB -0.795 29.557 30.300 0.087 0.000 0.884 275 R HN 0.482 nan 8.270 nan 0.000 0.462 276 C N 1.106 120.513 119.300 0.178 0.000 2.592 276 C HA 0.132 4.592 4.460 0.000 0.000 0.408 276 C C 1.913 177.022 174.990 0.200 0.000 1.436 276 C CA -0.290 58.861 59.018 0.222 0.000 1.595 276 C CB -0.311 27.617 27.740 0.313 0.000 2.487 276 C HN 0.596 nan 8.230 nan 0.000 0.610 277 A N 3.555 126.465 122.820 0.150 0.000 1.975 277 A HA -0.091 4.229 4.320 0.000 0.000 0.215 277 A C 2.185 179.809 177.584 0.067 0.000 1.170 277 A CA 1.349 53.449 52.037 0.105 0.000 0.656 277 A CB -0.587 18.457 19.000 0.072 0.000 0.821 277 A HN 0.978 nan 8.150 nan 0.000 0.449 278 Q N -1.444 118.362 119.800 0.011 0.000 2.167 278 Q HA -0.063 4.277 4.340 0.000 0.000 0.202 278 Q C -0.785 174.984 176.000 -0.386 0.000 0.970 278 Q CA 0.900 56.543 55.803 -0.267 0.000 0.855 278 Q CB 0.004 28.474 28.738 -0.445 0.000 0.911 278 Q HN 0.573 nan 8.270 nan 0.000 0.438 279 F N -0.542 119.565 119.950 0.262 0.000 2.646 279 F HA 0.357 4.884 4.527 0.000 0.000 0.364 279 F C -2.081 173.779 175.800 0.099 0.000 1.137 279 F CA -2.380 55.730 58.000 0.182 0.000 1.085 279 F CB 1.698 40.737 39.000 0.065 0.000 1.331 279 F HN -0.034 nan 8.300 nan 0.000 0.472 280 P HA -0.081 nan 4.420 nan 0.000 0.217 280 P C -0.089 177.268 177.300 0.095 0.000 1.150 280 P CA 1.470 64.675 63.100 0.174 0.000 0.832 280 P CB 0.306 32.100 31.700 0.157 0.000 0.787 281 R N -1.903 118.538 120.500 -0.098 0.000 2.873 281 R HA 0.639 4.979 4.340 0.000 0.000 0.264 281 R C 1.236 177.144 176.300 -0.654 0.000 1.026 281 R CA -0.444 55.454 56.100 -0.338 0.000 1.002 281 R CB 0.620 30.803 30.300 -0.196 0.000 1.174 281 R HN -0.198 nan 8.270 nan 0.000 0.488 282 A N 1.243 123.539 122.820 -0.874 0.000 1.908 282 A HA -0.219 4.101 4.320 0.000 0.000 0.218 282 A C 1.838 179.137 177.584 -0.475 0.000 1.181 282 A CA 1.519 53.145 52.037 -0.684 0.000 0.627 282 A CB -0.550 18.209 19.000 -0.402 0.000 0.818 282 A HN 0.808 nan 8.150 nan 0.000 0.445 283 Q N -0.386 119.180 119.800 -0.389 0.000 2.364 283 Q HA -0.164 4.176 4.340 0.000 0.000 0.209 283 Q C 0.203 175.856 176.000 -0.579 0.000 0.977 283 Q CA 1.445 57.014 55.803 -0.390 0.000 0.885 283 Q CB -0.542 28.055 28.738 -0.236 0.000 0.941 283 Q HN 0.612 nan 8.270 nan 0.000 0.464 284 D N 1.085 121.178 120.400 -0.512 0.000 2.355 284 D HA 0.039 4.679 4.640 0.000 0.000 0.218 284 D C 1.016 177.006 176.300 -0.516 0.000 1.004 284 D CA 0.524 54.187 54.000 -0.562 0.000 0.880 284 D CB 0.338 40.831 40.800 -0.512 0.000 0.911 284 D HN 0.429 nan 8.370 nan 0.000 0.528 285 K N -0.174 119.922 120.400 -0.506 0.000 2.436 285 K HA 0.092 4.412 4.320 0.000 0.000 0.198 285 K C 1.826 178.264 176.600 -0.270 0.000 1.174 285 K CA -0.052 55.962 56.287 -0.454 0.000 0.951 285 K CB 0.638 32.962 32.500 -0.294 0.000 1.040 285 K HN -0.174 nan 8.250 nan 0.000 0.536 286 V N 2.309 121.996 119.914 -0.380 0.000 2.546 286 V HA -0.317 3.803 4.120 0.000 0.000 0.254 286 V C 2.216 178.193 176.094 -0.194 0.000 1.076 286 V CA 2.350 64.454 62.300 -0.326 0.000 1.087 286 V CB -0.517 31.062 31.823 -0.407 0.000 0.674 286 V HN 0.390 nan 8.190 nan 0.000 0.470 287 H N -0.698 118.120 119.070 -0.420 0.000 2.357 287 H HA -0.259 4.297 4.556 0.000 0.000 0.296 287 H C 1.852 176.932 175.328 -0.413 0.000 1.108 287 H CA 2.831 58.609 56.048 -0.450 0.000 1.273 287 H CB -0.445 28.961 29.762 -0.594 0.000 1.367 287 H HN 0.640 nan 8.280 nan 0.000 0.498 288 Y N -1.646 118.565 120.300 -0.148 0.000 2.457 288 Y HA -0.106 4.445 4.550 0.000 0.000 0.292 288 Y C 1.704 177.568 175.900 -0.060 0.000 1.125 288 Y CA 0.663 58.697 58.100 -0.111 0.000 1.254 288 Y CB -0.137 38.252 38.460 -0.118 0.000 1.012 288 Y HN 0.271 nan 8.280 nan 0.000 0.555 289 Y N -0.744 119.485 120.300 -0.118 0.000 2.286 289 Y HA -0.141 4.409 4.550 -0.000 0.000 0.293 289 Y C 2.175 177.944 175.900 -0.218 0.000 1.124 289 Y CA 0.843 58.844 58.100 -0.166 0.000 1.178 289 Y CB -0.482 37.850 38.460 -0.213 0.000 1.010 289 Y HN 0.079 nan 8.280 nan 0.000 0.536 290 I N -0.169 120.347 120.570 -0.089 0.000 2.202 290 I HA -0.308 3.862 4.170 0.000 0.000 0.242 290 I C 2.163 178.161 176.117 -0.198 0.000 1.091 290 I CA 1.481 62.681 61.300 -0.167 0.000 1.368 290 I CB -0.343 37.532 38.000 -0.207 0.000 1.058 290 I HN 0.103 nan 8.210 nan 0.000 0.410 291 K N 0.342 120.587 120.400 -0.258 0.000 2.147 291 K HA -0.196 4.124 4.320 0.000 0.000 0.205 291 K C 2.066 178.559 176.600 -0.178 0.000 1.049 291 K CA 1.189 57.365 56.287 -0.186 0.000 0.936 291 K CB -0.217 32.197 32.500 -0.142 0.000 0.722 291 K HN 0.149 nan 8.250 nan 0.000 0.446 292 L N 1.758 122.804 121.223 -0.295 0.000 2.093 292 L HA -0.141 4.199 4.340 0.000 0.000 0.208 292 L C 2.160 178.822 176.870 -0.347 0.000 1.085 292 L CA 1.779 56.263 54.840 -0.594 0.000 0.755 292 L CB -0.296 41.364 42.059 -0.666 0.000 0.904 292 L HN -0.014 nan 8.230 nan 0.000 0.435 293 K N -0.679 119.585 120.400 -0.227 0.000 2.057 293 K HA -0.242 4.078 4.320 0.000 0.000 0.206 293 K C 1.914 178.436 176.600 -0.130 0.000 1.050 293 K CA 1.792 57.985 56.287 -0.157 0.000 0.935 293 K CB -0.259 32.168 32.500 -0.122 0.000 0.715 293 K HN 0.432 nan 8.250 nan 0.000 0.439 294 D N 0.375 120.698 120.400 -0.128 0.000 2.117 294 D HA -0.189 4.451 4.640 0.000 0.000 0.197 294 D C 1.897 178.146 176.300 -0.086 0.000 0.987 294 D CA 0.869 54.814 54.000 -0.092 0.000 0.829 294 D CB -0.011 40.739 40.800 -0.084 0.000 0.961 294 D HN 0.179 nan 8.370 nan 0.000 0.460 295 L N 0.629 121.782 121.223 -0.116 0.000 2.017 295 L HA -0.071 4.269 4.340 0.000 0.000 0.208 295 L C 2.290 179.102 176.870 -0.097 0.000 1.073 295 L CA 1.587 56.368 54.840 -0.099 0.000 0.745 295 L CB -0.784 41.191 42.059 -0.141 0.000 0.894 295 L HN -0.052 nan 8.230 nan 0.000 0.432 296 R N 0.143 120.564 120.500 -0.133 0.000 2.094 296 R HA -0.203 4.137 4.340 0.000 0.000 0.239 296 R C 1.901 178.164 176.300 -0.061 0.000 1.137 296 R CA 2.256 58.295 56.100 -0.102 0.000 0.943 296 R CB -0.999 29.231 30.300 -0.116 0.000 0.850 296 R HN 0.470 nan 8.270 nan 0.000 0.433 297 D N 0.413 120.778 120.400 -0.058 0.000 2.123 297 D HA -0.194 4.446 4.640 0.000 0.000 0.196 297 D C 1.918 178.201 176.300 -0.028 0.000 0.992 297 D CA 1.321 55.299 54.000 -0.036 0.000 0.833 297 D CB -0.277 40.502 40.800 -0.036 0.000 0.954 297 D HN 0.277 nan 8.370 nan 0.000 0.455 298 Q N 0.431 120.212 119.800 -0.032 0.000 2.061 298 Q HA -0.094 4.246 4.340 0.000 0.000 0.204 298 Q C 2.282 178.273 176.000 -0.015 0.000 0.984 298 Q CA 1.089 56.880 55.803 -0.021 0.000 0.846 298 Q CB -0.332 28.394 28.738 -0.020 0.000 0.902 298 Q HN 0.294 nan 8.270 nan 0.000 0.421 299 L N -0.139 121.072 121.223 -0.020 0.000 2.131 299 L HA -0.171 4.170 4.340 0.000 0.000 0.210 299 L C 1.820 178.685 176.870 -0.007 0.000 1.092 299 L CA 1.371 56.204 54.840 -0.012 0.000 0.759 299 L CB -0.275 41.774 42.059 -0.016 0.000 0.903 299 L HN 0.169 nan 8.230 nan 0.000 0.435 300 K N -0.215 120.178 120.400 -0.011 0.000 2.417 300 K HA 0.172 4.492 4.320 0.000 0.000 0.196 300 K C 1.154 177.752 176.600 -0.004 0.000 1.023 300 K CA 0.515 56.798 56.287 -0.005 0.000 1.122 300 K CB 0.447 32.943 32.500 -0.006 0.000 0.850 300 K HN 0.328 nan 8.250 nan 0.000 0.521 301 G N 2.121 110.918 108.800 -0.006 0.000 2.187 301 G HA2 -0.246 3.714 3.960 0.000 0.000 0.261 301 G HA3 -0.246 3.714 3.960 0.000 0.000 0.261 301 G C 0.196 175.093 174.900 -0.005 0.000 1.000 301 G CA -0.173 44.925 45.100 -0.004 0.000 0.718 301 G HN 0.201 nan 8.290 nan 0.000 0.519 302 I N 0.913 121.479 120.570 -0.007 0.000 2.598 302 I HA 0.101 4.271 4.170 0.000 0.000 0.284 302 I C 1.064 177.175 176.117 -0.009 0.000 1.140 302 I CA -0.598 60.698 61.300 -0.007 0.000 1.420 302 I CB 0.717 38.712 38.000 -0.008 0.000 1.387 302 I HN 0.137 nan 8.210 nan 0.000 0.553 303 E N 7.674 127.870 120.200 -0.007 0.000 2.585 303 E HA -0.055 4.295 4.350 0.000 0.000 0.252 303 E C -0.339 176.255 176.600 -0.011 0.000 0.981 303 E CA 0.192 56.588 56.400 -0.007 0.000 0.943 303 E CB 0.260 29.957 29.700 -0.005 0.000 0.923 303 E HN 0.363 nan 8.360 nan 0.000 0.486 304 R N 3.729 124.222 120.500 -0.012 0.000 2.229 304 R HA 0.178 4.518 4.340 0.000 0.000 0.328 304 R C 0.315 176.607 176.300 -0.014 0.000 1.009 304 R CA -0.603 55.487 56.100 -0.017 0.000 0.864 304 R CB 0.598 30.887 30.300 -0.019 0.000 1.085 304 R HN 0.453 nan 8.270 nan 0.000 0.453 305 N N 5.569 124.259 118.700 -0.016 0.000 2.421 305 N HA -0.022 4.718 4.740 0.000 0.000 0.260 305 N C 0.143 175.644 175.510 -0.015 0.000 1.173 305 N CA -0.002 53.040 53.050 -0.014 0.000 0.960 305 N CB 0.767 39.244 38.487 -0.016 0.000 1.273 305 N HN 0.452 nan 8.380 nan 0.000 0.497 306 M N 0.836 120.430 119.600 -0.011 0.000 2.639 306 M HA 0.020 4.500 4.480 0.000 0.000 0.220 306 M C 0.286 176.582 176.300 -0.008 0.000 1.155 306 M CA 0.078 55.372 55.300 -0.010 0.000 1.003 306 M CB -0.562 32.034 32.600 -0.007 0.000 1.725 306 M HN 0.377 nan 8.290 nan 0.000 0.489 307 D N 0.572 120.967 120.400 -0.009 0.000 2.117 307 D HA -0.002 4.638 4.640 0.000 0.000 0.198 307 D C 0.555 176.850 176.300 -0.008 0.000 0.982 307 D CA 0.989 54.985 54.000 -0.007 0.000 0.828 307 D CB 0.633 41.428 40.800 -0.008 0.000 0.967 307 D HN 0.163 nan 8.370 nan 0.000 0.464 308 V N 0.590 120.498 119.914 -0.011 0.000 2.588 308 V HA 0.333 4.453 4.120 0.000 0.000 0.304 308 V C -0.518 175.568 176.094 -0.013 0.000 1.042 308 V CA -0.752 61.542 62.300 -0.011 0.000 0.877 308 V CB 2.341 34.156 31.823 -0.015 0.000 0.996 308 V HN -0.041 nan 8.190 nan 0.000 0.425 309 Q N 3.015 122.811 119.800 -0.007 0.000 2.263 309 Q HA 0.392 4.732 4.340 0.000 0.000 0.266 309 Q C -0.872 175.133 176.000 0.008 0.000 1.002 309 Q CA -0.521 55.278 55.803 -0.007 0.000 0.790 309 Q CB 2.208 30.943 28.738 -0.005 0.000 1.272 309 Q HN 0.858 nan 8.270 nan 0.000 0.435 310 E N 2.896 123.102 120.200 0.010 0.000 2.257 310 E HA 0.148 4.498 4.350 0.000 0.000 0.278 310 E C 0.360 177.022 176.600 0.103 0.000 1.049 310 E CA -0.035 56.400 56.400 0.058 0.000 0.876 310 E CB 0.943 30.684 29.700 0.069 0.000 1.035 310 E HN 0.584 nan 8.360 nan 0.000 0.419 311 V N 1.046 121.035 119.914 0.125 0.000 3.612 311 V HA 0.268 4.388 4.120 0.000 0.000 0.268 311 V C 0.260 176.455 176.094 0.168 0.000 1.365 311 V CA -0.078 62.306 62.300 0.141 0.000 1.044 311 V CB 0.238 32.104 31.823 0.071 0.000 0.820 311 V HN 0.649 nan 8.190 nan 0.000 0.444 312 Q N -0.455 119.387 119.800 0.070 0.000 2.426 312 Q HA 0.492 4.833 4.340 0.000 0.000 0.278 312 Q C -2.508 173.374 176.000 -0.196 0.000 1.007 312 Q CA -0.726 55.006 55.803 -0.119 0.000 0.850 312 Q CB 3.093 31.815 28.738 -0.028 0.000 1.427 312 Q HN 0.419 nan 8.270 nan 0.000 0.391 313 Y N 1.825 121.845 120.300 -0.468 0.000 2.361 313 Y HA 0.566 5.116 4.550 0.000 0.000 0.328 313 Y C -1.421 174.470 175.900 -0.016 0.000 1.044 313 Y CA -0.121 57.821 58.100 -0.263 0.000 1.085 313 Y CB 1.862 40.088 38.460 -0.390 0.000 1.194 313 Y HN 0.682 nan 8.280 nan 0.000 0.438 314 T N 3.463 117.780 114.554 -0.396 0.000 2.906 314 T HA 0.861 5.211 4.350 0.000 0.000 0.295 314 T C -1.029 173.519 174.700 -0.254 0.000 1.075 314 T CA -0.615 61.383 62.100 -0.171 0.000 1.005 314 T CB 2.101 70.896 68.868 -0.122 0.000 1.136 314 T HN 0.777 nan 8.240 nan 0.000 0.498 315 F N -1.362 118.418 119.950 -0.283 0.000 2.817 315 F HA 0.634 5.161 4.527 -0.000 0.000 0.317 315 F C -1.637 174.111 175.800 -0.086 0.000 1.168 315 F CA -1.251 56.620 58.000 -0.215 0.000 0.911 315 F CB 1.061 39.963 39.000 -0.164 0.000 1.337 315 F HN 0.601 nan 8.300 nan 0.000 0.464 316 D N 2.275 122.660 120.400 -0.025 0.000 2.347 316 D HA 0.143 4.783 4.640 0.000 0.000 0.235 316 D C 0.748 177.044 176.300 -0.007 0.000 1.149 316 D CA -0.229 53.710 54.000 -0.101 0.000 0.850 316 D CB 1.683 42.477 40.800 -0.011 0.000 1.061 316 D HN 0.732 nan 8.370 nan 0.000 0.487 317 L N 5.121 126.220 121.223 -0.207 0.000 1.990 317 L HA -0.274 4.066 4.340 0.000 0.000 0.213 317 L C 2.035 178.961 176.870 0.094 0.000 1.072 317 L CA 2.088 56.918 54.840 -0.016 0.000 0.755 317 L CB -0.509 41.478 42.059 -0.120 0.000 0.889 317 L HN 0.435 nan 8.230 nan 0.000 0.432 318 Q N -0.571 119.248 119.800 0.031 0.000 2.050 318 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 318 Q C 2.248 178.288 176.000 0.067 0.000 0.980 318 Q CA 2.000 57.828 55.803 0.043 0.000 0.840 318 Q CB -0.533 28.214 28.738 0.016 0.000 0.898 318 Q HN 0.523 nan 8.270 nan 0.000 0.424 319 L N -0.283 120.982 121.223 0.071 0.000 2.191 319 L HA -0.149 4.191 4.340 0.000 0.000 0.212 319 L C 2.193 179.126 176.870 0.106 0.000 1.103 319 L CA 0.866 55.752 54.840 0.076 0.000 0.769 319 L CB -0.543 41.557 42.059 0.068 0.000 0.908 319 L HN 0.247 nan 8.230 nan 0.000 0.438 320 A N -0.389 122.532 122.820 0.169 0.000 1.897 320 A HA -0.213 4.107 4.320 0.000 0.000 0.215 320 A C 2.209 179.869 177.584 0.127 0.000 1.181 320 A CA 1.225 53.369 52.037 0.177 0.000 0.620 320 A CB -0.347 18.846 19.000 0.322 0.000 0.821 320 A HN 0.434 nan 8.150 nan 0.000 0.443 321 Q N -0.224 119.654 119.800 0.130 0.000 2.050 321 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 321 Q C 1.968 178.015 176.000 0.078 0.000 0.980 321 Q CA 1.757 57.622 55.803 0.102 0.000 0.840 321 Q CB -0.275 28.517 28.738 0.090 0.000 0.898 321 Q HN 0.777 nan 8.270 nan 0.000 0.424 322 E N 0.752 120.993 120.200 0.068 0.000 2.110 322 E HA -0.213 4.137 4.350 0.000 0.000 0.193 322 E C 1.634 178.264 176.600 0.051 0.000 0.988 322 E CA 1.201 57.633 56.400 0.053 0.000 0.804 322 E CB -0.071 29.656 29.700 0.045 0.000 0.745 322 E HN 0.293 nan 8.360 nan 0.000 0.458 323 D N 0.704 121.138 120.400 0.056 0.000 2.117 323 D HA -0.108 4.532 4.640 0.000 0.000 0.198 323 D C 1.951 178.280 176.300 0.048 0.000 0.982 323 D CA 1.496 55.525 54.000 0.047 0.000 0.828 323 D CB -0.104 40.724 40.800 0.047 0.000 0.967 323 D HN 0.122 nan 8.370 nan 0.000 0.464 324 A N 0.711 123.567 122.820 0.059 0.000 1.933 324 A HA -0.189 4.131 4.320 0.000 0.000 0.218 324 A C 2.137 179.762 177.584 0.068 0.000 1.175 324 A CA 1.657 53.736 52.037 0.070 0.000 0.628 324 A CB -0.615 18.441 19.000 0.093 0.000 0.814 324 A HN 0.135 nan 8.150 nan 0.000 0.444 325 K N 0.401 120.838 120.400 0.061 0.000 2.002 325 K HA -0.146 4.174 4.320 0.000 0.000 0.209 325 K C 1.917 178.543 176.600 0.044 0.000 1.048 325 K CA 1.942 58.260 56.287 0.052 0.000 0.930 325 K CB -0.419 32.108 32.500 0.046 0.000 0.714 325 K HN 0.505 nan 8.250 nan 0.000 0.438 326 K N 0.009 120.433 120.400 0.040 0.000 2.020 326 K HA -0.126 4.194 4.320 0.000 0.000 0.212 326 K C 2.234 178.854 176.600 0.033 0.000 1.050 326 K CA 1.819 58.126 56.287 0.033 0.000 0.929 326 K CB -0.177 32.341 32.500 0.030 0.000 0.714 326 K HN 0.128 nan 8.250 nan 0.000 0.443 327 M N 0.167 119.789 119.600 0.037 0.000 2.149 327 M HA -0.124 4.356 4.480 0.000 0.000 0.261 327 M C 2.329 178.653 176.300 0.041 0.000 1.064 327 M CA 1.379 56.701 55.300 0.037 0.000 1.102 327 M CB -1.124 31.500 32.600 0.040 0.000 1.369 327 M HN 0.164 nan 8.290 nan 0.000 0.408 328 A N -0.514 122.334 122.820 0.047 0.000 2.067 328 A HA -0.001 4.319 4.320 0.000 0.000 0.219 328 A C 2.409 180.014 177.584 0.036 0.000 1.158 328 A CA 1.176 53.241 52.037 0.047 0.000 0.661 328 A CB -0.626 18.405 19.000 0.052 0.000 0.801 328 A HN 0.315 nan 8.150 nan 0.000 0.452 329 V N 0.104 120.037 119.914 0.032 0.000 2.649 329 V HA -0.069 4.052 4.120 0.000 0.000 0.248 329 V C 0.794 176.902 176.094 0.023 0.000 1.054 329 V CA 0.882 63.197 62.300 0.026 0.000 1.073 329 V CB -0.469 31.368 31.823 0.024 0.000 0.699 329 V HN 0.424 nan 8.190 nan 0.000 0.463 330 K N 2.020 122.434 120.400 0.024 0.000 2.351 330 K HA 0.261 4.582 4.320 0.000 0.000 0.287 330 K C 0.516 177.129 176.600 0.021 0.000 1.068 330 K CA 0.415 56.715 56.287 0.021 0.000 0.998 330 K CB 0.155 32.668 32.500 0.022 0.000 0.968 330 K HN 0.486 nan 8.250 nan 0.000 0.464 331 E N 4.038 124.249 120.200 0.018 0.000 1.999 331 E HA 0.245 4.595 4.350 0.000 0.000 0.296 331 E C 0.497 177.106 176.600 0.015 0.000 1.187 331 E CA 0.425 56.835 56.400 0.017 0.000 1.229 331 E CB -1.059 28.649 29.700 0.014 0.000 1.131 331 E HN 0.686 nan 8.360 nan 0.000 0.478 332 E N 0.000 120.211 120.200 0.018 0.000 2.725 332 E HA 0.000 4.350 4.350 0.000 0.000 0.291 332 E CA 0.000 56.409 56.400 0.015 0.000 0.976 332 E CB 0.000 29.707 29.700 0.012 0.000 0.812 332 E HN 0.000 nan 8.360 nan 0.000 0.440