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 1yq5_1_A DATA FIRST_RESID 197 DATA SEQUENCE GGVTDALSLX YSTSTGGPAS IAANALTDFD LSGALTVNSV GTGLTKSAAG DATA SEQUENCE IQLAAGKSGL YQITXTVKNN TVTTGNYLLR VKYGSSDFVV ACPASSLTAG DATA SEQUENCE GTISLLIYCN VLGVVSLDVL KFSLCNDGAA LSNYIINITA AKIN 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 197 G HA2 0.000 nan 3.960 nan 0.000 0.244 197 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 197 G C 0.000 174.890 174.900 -0.017 0.000 0.946 197 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 198 G N -1.221 107.567 108.800 -0.020 0.000 2.685 198 G HA2 0.422 4.383 3.960 0.002 0.000 0.387 198 G HA3 0.422 4.383 3.960 0.002 0.000 0.387 198 G C -0.031 174.851 174.900 -0.030 0.000 1.324 198 G CA 0.110 45.197 45.100 -0.022 0.000 0.878 198 G HN 2.264 nan 8.290 nan 0.000 0.527 199 V N -3.020 116.874 119.914 -0.033 0.000 2.881 199 V HA 0.882 5.003 4.120 0.002 0.000 0.316 199 V C 1.508 177.577 176.094 -0.041 0.000 1.070 199 V CA 0.873 63.144 62.300 -0.048 0.000 0.976 199 V CB 1.298 33.086 31.823 -0.058 0.000 1.038 199 V HN 2.136 nan 8.190 nan 0.000 0.446 200 T N -0.754 113.769 114.554 -0.053 0.000 2.942 200 T HA 0.144 4.495 4.350 0.002 0.000 0.265 200 T C 0.184 174.869 174.700 -0.025 0.000 1.062 200 T CA 1.151 63.229 62.100 -0.037 0.000 1.139 200 T CB -0.473 68.370 68.868 -0.042 0.000 0.883 200 T HN 0.837 nan 8.240 nan 0.000 0.468 201 D N 0.018 120.397 120.400 -0.034 0.000 2.857 201 D HA 0.748 5.389 4.640 0.002 0.000 0.227 201 D C -1.150 175.154 176.300 0.006 0.000 1.192 201 D CA -0.434 53.565 54.000 -0.001 0.000 0.857 201 D CB 2.107 42.925 40.800 0.029 0.000 1.645 201 D HN 0.526 nan 8.370 nan 0.000 0.482 202 A N 1.130 123.964 122.820 0.024 0.000 2.605 202 A HA 0.735 5.056 4.320 0.002 0.000 0.294 202 A C -2.244 175.358 177.584 0.030 0.000 1.062 202 A CA -0.605 51.450 52.037 0.030 0.000 0.682 202 A CB 1.390 20.395 19.000 0.008 0.000 1.278 202 A HN 0.495 nan 8.150 nan 0.000 0.410 203 L N 0.625 121.865 121.223 0.029 0.000 2.543 203 L HA 0.792 5.133 4.340 0.002 0.000 0.265 203 L C -0.706 176.159 176.870 -0.009 0.000 0.945 203 L CA 0.180 55.027 54.840 0.011 0.000 0.869 203 L CB 2.092 44.161 42.059 0.017 0.000 1.294 203 L HN 0.897 nan 8.230 nan 0.000 0.405 204 S N 5.090 120.780 115.700 -0.017 0.000 2.519 204 S HA 0.899 5.370 4.470 0.002 0.000 0.309 204 S C -0.889 173.690 174.600 -0.036 0.000 1.100 204 S CA -0.482 57.700 58.200 -0.030 0.000 1.059 204 S CB 0.564 63.754 63.200 -0.017 0.000 1.008 204 S HN 0.609 nan 8.310 nan 0.000 0.478 208 S N 0.739 116.311 115.700 -0.213 0.000 2.688 208 S HA 0.399 4.870 4.470 0.002 0.000 0.275 208 S C 0.508 174.790 174.600 -0.529 0.000 1.175 208 S CA -0.195 57.757 58.200 -0.414 0.000 0.818 208 S CB 1.191 64.202 63.200 -0.315 0.000 1.157 208 S HN 0.960 nan 8.310 nan 0.000 0.482 209 T N -0.862 113.282 114.554 -0.683 0.000 2.929 209 T HA -0.017 4.334 4.350 0.002 0.000 0.271 209 T C 1.492 176.042 174.700 -0.250 0.000 1.085 209 T CA 1.658 63.517 62.100 -0.402 0.000 1.125 209 T CB -0.766 67.888 68.868 -0.357 0.000 0.874 209 T HN 0.472 nan 8.240 nan 0.000 0.494 210 S N 1.416 116.974 115.700 -0.236 0.000 2.503 210 S HA 0.100 4.571 4.470 0.002 0.000 0.217 210 S C 1.242 175.771 174.600 -0.117 0.000 0.999 210 S CA 0.620 58.732 58.200 -0.147 0.000 0.914 210 S CB 0.133 63.258 63.200 -0.125 0.000 0.782 210 S HN 0.865 nan 8.310 nan 0.000 0.520 211 T N -1.317 113.152 114.554 -0.143 0.000 3.444 211 T HA 0.600 4.951 4.350 0.002 0.000 0.265 211 T C 0.906 175.563 174.700 -0.072 0.000 1.537 211 T CA 0.071 62.125 62.100 -0.077 0.000 1.530 211 T CB 0.385 69.234 68.868 -0.032 0.000 0.958 211 T HN 0.305 nan 8.240 nan 0.000 0.684 212 G N 0.593 109.342 108.800 -0.085 0.000 2.199 212 G HA2 -0.110 3.851 3.960 0.002 0.000 0.254 212 G HA3 -0.110 3.851 3.960 0.002 0.000 0.254 212 G C 0.516 175.300 174.900 -0.194 0.000 0.982 212 G CA -0.231 44.855 45.100 -0.023 0.000 0.632 212 G HN 1.180 nan 8.290 nan 0.000 0.529 213 G N 0.498 108.919 108.800 -0.632 0.000 2.504 213 G HA2 0.687 4.648 3.960 0.002 0.000 0.288 213 G HA3 0.687 4.648 3.960 0.002 0.000 0.288 213 G C -1.683 173.100 174.900 -0.195 0.000 1.182 213 G CA -0.536 44.094 45.100 -0.782 0.000 0.894 213 G HN 0.271 nan 8.290 nan 0.000 0.521 214 P HA 0.153 nan 4.420 nan 0.000 0.269 214 P C 0.757 178.103 177.300 0.076 0.000 1.209 214 P CA 0.182 63.306 63.100 0.039 0.000 0.776 214 P CB 1.341 33.091 31.700 0.083 0.000 0.876 215 A N 2.294 125.139 122.820 0.042 0.000 2.024 215 A HA -0.068 4.253 4.320 0.002 0.000 0.220 215 A C 1.214 178.847 177.584 0.082 0.000 1.164 215 A CA 1.622 53.677 52.037 0.030 0.000 0.643 215 A CB -0.499 18.509 19.000 0.013 0.000 0.806 215 A HN 0.605 nan 8.150 nan 0.000 0.451 216 S N -1.185 114.578 115.700 0.104 0.000 2.649 216 S HA 0.532 5.003 4.470 0.002 0.000 0.274 216 S C -0.965 173.697 174.600 0.104 0.000 1.176 216 S CA -0.668 57.603 58.200 0.119 0.000 0.988 216 S CB 0.480 63.725 63.200 0.074 0.000 1.071 216 S HN 0.243 nan 8.310 nan 0.000 0.478 217 I N 4.405 125.034 120.570 0.099 0.000 2.337 217 I HA 0.355 4.526 4.170 0.002 0.000 0.291 217 I C 1.046 177.201 176.117 0.064 0.000 1.046 217 I CA -0.472 60.869 61.300 0.069 0.000 1.324 217 I CB 0.995 38.994 38.000 -0.002 0.000 1.409 217 I HN 0.791 nan 8.210 nan 0.000 0.494 218 A N 5.557 128.413 122.820 0.061 0.000 2.555 218 A HA 0.443 4.764 4.320 0.002 0.000 0.233 218 A C 0.619 178.216 177.584 0.022 0.000 1.060 218 A CA -0.115 51.945 52.037 0.038 0.000 0.759 218 A CB 0.185 19.205 19.000 0.033 0.000 0.995 218 A HN 0.848 nan 8.150 nan 0.000 0.506 219 A N 1.833 124.656 122.820 0.006 0.000 2.351 219 A HA 0.449 4.771 4.320 0.002 0.000 0.257 219 A C 0.924 178.498 177.584 -0.016 0.000 1.087 219 A CA 0.234 52.262 52.037 -0.014 0.000 0.798 219 A CB -0.271 18.717 19.000 -0.021 0.000 1.033 219 A HN 1.373 nan 8.150 nan 0.000 0.488 220 N N -1.200 117.482 118.700 -0.029 0.000 2.699 220 N HA -0.150 4.591 4.740 0.002 0.000 0.256 220 N C -0.251 175.248 175.510 -0.019 0.000 0.993 220 N CA 0.391 53.426 53.050 -0.026 0.000 0.759 220 N CB -0.715 37.757 38.487 -0.025 0.000 0.906 220 N HN 1.338 nan 8.380 nan 0.000 0.541 221 A N 0.875 123.685 122.820 -0.017 0.000 2.594 221 A HA 0.645 4.966 4.320 0.002 0.000 0.296 221 A C -1.021 176.546 177.584 -0.028 0.000 1.061 221 A CA -0.573 51.453 52.037 -0.018 0.000 0.689 221 A CB 1.390 20.385 19.000 -0.008 0.000 1.280 221 A HN 0.185 nan 8.150 nan 0.000 0.406 222 L N 2.113 123.307 121.223 -0.047 0.000 2.366 222 L HA 0.446 4.787 4.340 0.002 0.000 0.266 222 L C -0.506 176.304 176.870 -0.101 0.000 1.010 222 L CA -0.231 54.556 54.840 -0.088 0.000 0.879 222 L CB 1.775 43.777 42.059 -0.094 0.000 1.228 222 L HN 0.737 nan 8.230 nan 0.000 0.439 223 T N 0.670 115.163 114.554 -0.102 0.000 2.758 223 T HA 0.229 4.581 4.350 0.002 0.000 0.285 223 T C -0.285 174.323 174.700 -0.153 0.000 0.981 223 T CA -0.691 61.367 62.100 -0.070 0.000 0.965 223 T CB 1.145 70.022 68.868 0.016 0.000 0.927 223 T HN 0.295 nan 8.240 nan 0.000 0.448 224 D N 2.309 122.630 120.400 -0.132 0.000 2.506 224 D HA 0.037 4.678 4.640 0.002 0.000 0.234 224 D C 0.094 176.405 176.300 0.018 0.000 1.143 224 D CA 0.581 54.490 54.000 -0.152 0.000 0.871 224 D CB 0.470 41.228 40.800 -0.070 0.000 1.190 224 D HN 0.449 nan 8.370 nan 0.000 0.459 225 F N 0.870 120.862 119.950 0.069 0.000 2.412 225 F HA 0.020 4.548 4.527 0.001 0.000 0.348 225 F C 1.436 177.260 175.800 0.040 0.000 1.102 225 F CA -0.825 57.214 58.000 0.065 0.000 1.196 225 F CB 0.813 39.759 39.000 -0.090 0.000 1.144 225 F HN 0.110 nan 8.300 nan 0.000 0.541 226 D N 4.929 125.525 120.400 0.327 0.000 2.339 226 D HA 0.142 4.783 4.640 0.002 0.000 0.241 226 D C 0.196 176.601 176.300 0.175 0.000 1.183 226 D CA -0.019 54.104 54.000 0.205 0.000 0.859 226 D CB 0.893 41.810 40.800 0.195 0.000 1.067 226 D HN 0.529 nan 8.370 nan 0.000 0.484 227 L N 3.147 124.406 121.223 0.060 0.000 2.700 227 L HA 0.005 4.346 4.340 0.002 0.000 0.234 227 L C 2.249 179.154 176.870 0.058 0.000 1.156 227 L CA -0.111 54.714 54.840 -0.025 0.000 0.946 227 L CB -0.080 41.897 42.059 -0.137 0.000 1.216 227 L HN 0.345 nan 8.230 nan 0.000 0.493 228 S N -0.112 115.639 115.700 0.086 0.000 2.383 228 S HA -0.137 4.334 4.470 0.002 0.000 0.229 228 S C 1.799 176.444 174.600 0.075 0.000 1.030 228 S CA 1.260 59.502 58.200 0.070 0.000 1.002 228 S CB -0.559 62.681 63.200 0.065 0.000 0.829 228 S HN 0.440 nan 8.310 nan 0.000 0.467 229 G N 0.751 109.617 108.800 0.110 0.000 3.141 229 G HA2 0.559 4.520 3.960 0.002 0.000 0.218 229 G HA3 0.559 4.520 3.960 0.002 0.000 0.218 229 G C 0.344 175.312 174.900 0.113 0.000 1.170 229 G CA 0.069 45.224 45.100 0.093 0.000 0.769 229 G HN 0.800 nan 8.290 nan 0.000 0.546 230 A N 0.176 123.091 122.820 0.158 0.000 2.425 230 A HA 0.522 4.843 4.320 0.002 0.000 0.242 230 A C -0.082 177.548 177.584 0.077 0.000 1.077 230 A CA -0.363 51.778 52.037 0.175 0.000 0.781 230 A CB 0.553 19.631 19.000 0.129 0.000 1.020 230 A HN 0.477 nan 8.150 nan 0.000 0.494 231 L N 1.865 123.124 121.223 0.061 0.000 2.319 231 L HA 0.367 4.709 4.340 0.002 0.000 0.280 231 L C 0.344 177.224 176.870 0.016 0.000 1.099 231 L CA 0.600 55.456 54.840 0.027 0.000 0.828 231 L CB 0.728 42.796 42.059 0.015 0.000 1.150 231 L HN 0.623 nan 8.230 nan 0.000 0.442 232 T N 5.364 119.923 114.554 0.009 0.000 2.727 232 T HA 0.177 4.529 4.350 0.002 0.000 0.295 232 T C 1.408 176.108 174.700 -0.000 0.000 0.915 232 T CA -0.390 61.711 62.100 0.002 0.000 1.066 232 T CB 0.850 69.720 68.868 0.004 0.000 0.891 232 T HN 0.513 nan 8.240 nan 0.000 0.516 233 V N 3.258 123.169 119.914 -0.004 0.000 2.535 233 V HA 0.115 4.236 4.120 0.002 0.000 0.246 233 V C 0.916 177.008 176.094 -0.004 0.000 1.045 233 V CA 0.748 63.045 62.300 -0.005 0.000 1.058 233 V CB -0.357 31.462 31.823 -0.007 0.000 0.689 233 V HN 0.859 nan 8.190 nan 0.000 0.461 234 N N -1.161 117.536 118.700 -0.005 0.000 2.555 234 N HA 0.366 5.107 4.740 0.002 0.000 0.265 234 N C -1.338 174.171 175.510 -0.001 0.000 1.135 234 N CA -0.016 53.032 53.050 -0.003 0.000 0.925 234 N CB 2.183 40.667 38.487 -0.004 0.000 1.662 234 N HN -0.015 nan 8.380 nan 0.000 0.489 235 S N 1.783 117.484 115.700 0.002 0.000 2.547 235 S HA 0.768 5.239 4.470 0.002 0.000 0.281 235 S C -1.819 172.784 174.600 0.005 0.000 1.118 235 S CA -0.435 57.769 58.200 0.005 0.000 0.947 235 S CB 0.951 64.156 63.200 0.007 0.000 1.053 235 S HN 0.327 nan 8.310 nan 0.000 0.482 236 V N 4.151 124.070 119.914 0.008 0.000 2.577 236 V HA 0.832 4.953 4.120 0.002 0.000 0.303 236 V C 0.865 176.965 176.094 0.009 0.000 1.042 236 V CA 0.396 62.699 62.300 0.005 0.000 0.872 236 V CB 0.668 32.491 31.823 -0.000 0.000 0.998 236 V HN 1.482 nan 8.190 nan 0.000 0.423 237 G N 4.534 113.339 108.800 0.007 0.000 2.645 237 G HA2 -0.165 3.796 3.960 0.002 0.000 0.246 237 G HA3 -0.165 3.796 3.960 0.002 0.000 0.246 237 G C 0.445 175.355 174.900 0.017 0.000 1.322 237 G CA 0.473 45.579 45.100 0.011 0.000 0.898 237 G HN 1.659 nan 8.290 nan 0.000 0.573 238 T N -3.570 110.997 114.554 0.022 0.000 3.111 238 T HA 0.507 4.858 4.350 0.002 0.000 0.284 238 T C 1.953 176.675 174.700 0.036 0.000 0.983 238 T CA 0.995 63.110 62.100 0.026 0.000 0.900 238 T CB 0.808 69.689 68.868 0.022 0.000 1.132 238 T HN 1.795 nan 8.240 nan 0.000 0.531 239 G N 1.609 110.437 108.800 0.046 0.000 2.484 239 G HA2 0.293 4.254 3.960 0.002 0.000 0.218 239 G HA3 0.293 4.254 3.960 0.002 0.000 0.218 239 G C 0.335 175.284 174.900 0.081 0.000 1.130 239 G CA 0.191 45.331 45.100 0.067 0.000 0.784 239 G HN 0.538 nan 8.290 nan 0.000 0.543 240 L N 1.670 122.939 121.223 0.076 0.000 2.343 240 L HA 0.492 4.833 4.340 0.002 0.000 0.278 240 L C -0.478 176.422 176.870 0.051 0.000 0.996 240 L CA -0.638 54.248 54.840 0.075 0.000 0.831 240 L CB 2.360 44.480 42.059 0.103 0.000 1.232 240 L HN 0.060 nan 8.230 nan 0.000 0.413 241 T N -0.796 113.785 114.554 0.045 0.000 2.909 241 T HA 0.463 4.814 4.350 0.002 0.000 0.299 241 T C -0.640 174.081 174.700 0.035 0.000 1.073 241 T CA -1.137 60.984 62.100 0.035 0.000 0.999 241 T CB 1.937 70.824 68.868 0.032 0.000 1.098 241 T HN 0.528 nan 8.240 nan 0.000 0.477 242 K N 1.216 121.630 120.400 0.024 0.000 2.237 242 K HA 0.641 4.962 4.320 0.002 0.000 0.270 242 K C -0.098 176.522 176.600 0.032 0.000 1.015 242 K CA -0.513 55.787 56.287 0.021 0.000 0.949 242 K CB 0.748 33.251 32.500 0.005 0.000 0.976 242 K HN 0.881 nan 8.250 nan 0.000 0.472 243 S N 0.189 115.913 115.700 0.040 0.000 2.656 243 S HA 0.476 4.947 4.470 0.002 0.000 0.273 243 S C 0.498 175.131 174.600 0.056 0.000 1.168 243 S CA -0.498 57.730 58.200 0.045 0.000 0.817 243 S CB 1.087 64.314 63.200 0.043 0.000 1.146 243 S HN 0.681 nan 8.310 nan 0.000 0.475 244 A N 0.272 123.125 122.820 0.057 0.000 2.121 244 A HA 0.386 4.707 4.320 0.002 0.000 0.218 244 A C 2.009 179.637 177.584 0.073 0.000 1.154 244 A CA 1.666 53.744 52.037 0.069 0.000 0.679 244 A CB -1.287 17.748 19.000 0.059 0.000 0.795 244 A HN 1.470 nan 8.150 nan 0.000 0.458 245 A N -2.092 120.765 122.820 0.061 0.000 2.095 245 A HA 0.504 4.825 4.320 0.002 0.000 0.212 245 A C 1.448 179.080 177.584 0.081 0.000 1.162 245 A CA 1.566 53.636 52.037 0.055 0.000 0.753 245 A CB -0.249 18.769 19.000 0.031 0.000 0.840 245 A HN 1.626 nan 8.150 nan 0.000 0.468 246 G N -1.166 107.696 108.800 0.104 0.000 2.350 246 G HA2 0.171 4.132 3.960 0.002 0.000 0.085 246 G HA3 0.171 4.132 3.960 0.002 0.000 0.085 246 G C -1.101 173.894 174.900 0.159 0.000 1.159 246 G CA -0.288 44.921 45.100 0.180 0.000 1.146 246 G HN 0.305 nan 8.290 nan 0.000 0.449 247 I N 2.326 123.033 120.570 0.229 0.000 2.382 247 I HA 0.325 4.496 4.170 0.002 0.000 0.286 247 I C -0.270 175.913 176.117 0.112 0.000 1.002 247 I CA -0.731 60.665 61.300 0.159 0.000 1.135 247 I CB 1.771 39.897 38.000 0.209 0.000 1.288 247 I HN 0.271 nan 8.210 nan 0.000 0.448 248 Q N 5.714 125.557 119.800 0.073 0.000 2.327 248 Q HA 0.401 4.742 4.340 0.002 0.000 0.254 248 Q C -0.868 175.158 176.000 0.043 0.000 0.952 248 Q CA -0.578 55.259 55.803 0.056 0.000 0.884 248 Q CB 2.033 30.797 28.738 0.044 0.000 1.224 248 Q HN 0.403 nan 8.270 nan 0.000 0.422 249 L N 1.621 122.866 121.223 0.037 0.000 2.287 249 L HA 0.409 4.751 4.340 0.002 0.000 0.287 249 L C 0.130 177.025 176.870 0.041 0.000 1.022 249 L CA -0.272 54.576 54.840 0.013 0.000 0.814 249 L CB 1.365 43.385 42.059 -0.066 0.000 1.217 249 L HN 0.691 nan 8.230 nan 0.000 0.420 250 A N 2.934 125.784 122.820 0.050 0.000 2.425 250 A HA 0.635 4.956 4.320 0.002 0.000 0.242 250 A C 0.591 178.203 177.584 0.047 0.000 1.077 250 A CA 0.040 52.105 52.037 0.046 0.000 0.781 250 A CB 0.111 19.138 19.000 0.045 0.000 1.020 250 A HN 0.872 nan 8.150 nan 0.000 0.494 251 A N 0.396 123.240 122.820 0.039 0.000 2.531 251 A HA 0.467 4.788 4.320 0.002 0.000 0.236 251 A C 1.641 179.250 177.584 0.041 0.000 1.062 251 A CA 0.862 52.922 52.037 0.038 0.000 0.760 251 A CB -0.778 18.241 19.000 0.031 0.000 0.995 251 A HN 2.783 nan 8.150 nan 0.000 0.501 252 G N 1.234 110.060 108.800 0.045 0.000 2.179 252 G HA2 -0.209 3.752 3.960 0.002 0.000 0.260 252 G HA3 -0.209 3.752 3.960 0.002 0.000 0.260 252 G C 0.506 175.437 174.900 0.052 0.000 0.977 252 G CA 0.553 45.680 45.100 0.045 0.000 0.641 252 G HN 0.691 nan 8.290 nan 0.000 0.533 253 K N 1.211 121.650 120.400 0.065 0.000 2.684 253 K HA 0.333 4.654 4.320 0.002 0.000 0.215 253 K C 0.859 177.527 176.600 0.114 0.000 1.073 253 K CA -0.007 56.336 56.287 0.094 0.000 1.197 253 K CB 0.426 33.008 32.500 0.138 0.000 0.955 253 K HN 0.352 nan 8.250 nan 0.000 0.473 254 S N 0.475 116.212 115.700 0.061 0.000 2.568 254 S HA 0.454 4.925 4.470 0.002 0.000 0.282 254 S C 0.819 175.410 174.600 -0.014 0.000 1.338 254 S CA 0.381 58.579 58.200 -0.003 0.000 1.045 254 S CB 1.023 64.253 63.200 0.050 0.000 0.873 254 S HN 0.641 nan 8.310 nan 0.000 0.516 255 G N 0.836 109.511 108.800 -0.209 0.000 2.351 255 G HA2 0.232 4.193 3.960 0.002 0.000 0.279 255 G HA3 0.232 4.193 3.960 0.002 0.000 0.279 255 G C -1.929 172.878 174.900 -0.155 0.000 1.297 255 G CA -1.106 43.932 45.100 -0.103 0.000 0.886 255 G HN 0.611 nan 8.290 nan 0.000 0.493 256 L N 0.383 121.550 121.223 -0.093 0.000 2.289 256 L HA 0.636 4.977 4.340 0.002 0.000 0.285 256 L C -0.966 175.742 176.870 -0.270 0.000 1.049 256 L CA -0.678 54.135 54.840 -0.044 0.000 0.804 256 L CB 1.165 43.228 42.059 0.006 0.000 1.195 256 L HN 0.502 nan 8.230 nan 0.000 0.428 257 Y N 1.305 121.529 120.300 -0.127 0.000 2.391 257 Y HA 0.376 4.927 4.550 0.002 0.000 0.341 257 Y C -0.074 175.767 175.900 -0.098 0.000 0.965 257 Y CA -0.835 57.192 58.100 -0.121 0.000 1.067 257 Y CB 2.026 40.381 38.460 -0.174 0.000 1.199 257 Y HN 0.417 nan 8.280 nan 0.000 0.450 258 Q N 3.587 123.412 119.800 0.043 0.000 2.314 258 Q HA 0.655 4.996 4.340 0.002 0.000 0.259 258 Q C -1.697 174.337 176.000 0.056 0.000 0.951 258 Q CA -0.078 55.736 55.803 0.018 0.000 0.909 258 Q CB 0.686 29.419 28.738 -0.007 0.000 1.236 258 Q HN 0.674 nan 8.270 nan 0.000 0.444 259 I N 2.885 123.480 120.570 0.043 0.000 2.545 259 I HA 0.576 4.748 4.170 0.002 0.000 0.292 259 I C -0.238 175.928 176.117 0.082 0.000 1.040 259 I CA -0.555 60.801 61.300 0.093 0.000 1.068 259 I CB 2.697 40.768 38.000 0.117 0.000 1.251 259 I HN 0.570 nan 8.210 nan 0.000 0.424 263 V N 0.747 120.659 119.914 -0.004 0.000 2.932 263 V HA 0.843 4.964 4.120 0.002 0.000 0.307 263 V C -1.966 174.057 176.094 -0.118 0.000 1.147 263 V CA -0.692 61.601 62.300 -0.012 0.000 0.951 263 V CB 2.021 33.857 31.823 0.022 0.000 1.031 263 V HN 1.071 nan 8.190 nan 0.000 0.426 264 K N 4.474 124.842 120.400 -0.053 0.000 2.471 264 K HA 0.527 4.848 4.320 0.002 0.000 0.252 264 K C -1.092 175.517 176.600 0.014 0.000 0.938 264 K CA -0.383 55.858 56.287 -0.076 0.000 0.796 264 K CB 1.767 34.247 32.500 -0.035 0.000 1.161 264 K HN 0.730 nan 8.250 nan 0.000 0.425 265 N N 3.350 122.066 118.700 0.027 0.000 2.716 265 N HA 0.062 4.803 4.740 0.002 0.000 0.245 265 N C -0.458 175.132 175.510 0.134 0.000 1.495 265 N CA -0.095 53.042 53.050 0.145 0.000 0.759 265 N CB 0.460 39.127 38.487 0.300 0.000 1.261 265 N HN 0.328 nan 8.380 nan 0.000 0.515 266 N N -0.134 118.608 118.700 0.070 0.000 2.322 266 N HA -0.146 4.595 4.740 0.002 0.000 0.189 266 N C 1.477 177.031 175.510 0.073 0.000 1.012 266 N CA 1.821 54.907 53.050 0.059 0.000 0.880 266 N CB -0.083 38.422 38.487 0.030 0.000 0.967 266 N HN 0.583 nan 8.380 nan 0.000 0.439 267 T N -3.372 111.231 114.554 0.081 0.000 3.129 267 T HA 0.203 4.554 4.350 0.002 0.000 0.251 267 T C 0.514 175.266 174.700 0.086 0.000 1.117 267 T CA -0.125 62.017 62.100 0.070 0.000 1.034 267 T CB 0.052 68.952 68.868 0.053 0.000 0.968 267 T HN -0.169 nan 8.240 nan 0.000 0.526 268 V N 3.002 122.998 119.914 0.136 0.000 2.325 268 V HA 0.412 4.533 4.120 0.002 0.000 0.280 268 V C 0.793 176.998 176.094 0.185 0.000 1.016 268 V CA -0.448 61.931 62.300 0.133 0.000 0.818 268 V CB 1.120 33.024 31.823 0.134 0.000 1.019 268 V HN 0.586 nan 8.190 nan 0.000 0.434 269 T N -0.754 113.870 114.554 0.117 0.000 3.182 269 T HA 0.214 4.565 4.350 0.002 0.000 0.277 269 T C 0.494 175.246 174.700 0.086 0.000 1.013 269 T CA 0.203 62.377 62.100 0.124 0.000 0.900 269 T CB 0.125 69.043 68.868 0.084 0.000 1.098 269 T HN 0.661 nan 8.240 nan 0.000 0.543 270 T N -2.145 112.436 114.554 0.044 0.000 2.926 270 T HA 0.766 5.117 4.350 0.002 0.000 0.289 270 T C 0.763 175.442 174.700 -0.035 0.000 1.054 270 T CA -0.197 61.910 62.100 0.012 0.000 1.015 270 T CB 1.361 70.230 68.868 0.001 0.000 1.167 270 T HN 1.062 nan 8.240 nan 0.000 0.526 271 G N 1.350 110.132 108.800 -0.029 0.000 2.598 271 G HA2 -0.131 3.830 3.960 0.002 0.000 0.244 271 G HA3 -0.131 3.830 3.960 0.002 0.000 0.244 271 G C -0.982 173.890 174.900 -0.047 0.000 1.302 271 G CA -0.377 44.691 45.100 -0.055 0.000 0.903 271 G HN 1.054 nan 8.290 nan 0.000 0.575 272 N N -0.526 118.128 118.700 -0.076 0.000 2.258 272 N HA 0.476 5.217 4.740 0.002 0.000 0.299 272 N C -1.312 174.152 175.510 -0.077 0.000 1.047 272 N CA -0.439 52.602 53.050 -0.016 0.000 0.814 272 N CB 1.671 40.168 38.487 0.017 0.000 1.413 272 N HN 0.427 nan 8.380 nan 0.000 0.478 273 Y N 1.266 121.586 120.300 0.033 0.000 2.359 273 Y HA 0.286 4.838 4.550 0.002 0.000 0.334 273 Y C 0.471 176.392 175.900 0.035 0.000 1.058 273 Y CA -0.190 57.933 58.100 0.039 0.000 1.244 273 Y CB 0.743 39.232 38.460 0.048 0.000 1.187 273 Y HN 0.198 nan 8.280 nan 0.000 0.510 274 L N 5.805 127.108 121.223 0.134 0.000 2.296 274 L HA 0.511 4.852 4.340 0.002 0.000 0.286 274 L C -1.098 175.831 176.870 0.100 0.000 1.023 274 L CA -0.808 54.084 54.840 0.088 0.000 0.812 274 L CB 0.951 43.029 42.059 0.032 0.000 1.223 274 L HN 0.409 nan 8.230 nan 0.000 0.421 275 L N 4.060 125.338 121.223 0.091 0.000 2.362 275 L HA 0.670 5.011 4.340 0.002 0.000 0.271 275 L C -0.297 176.608 176.870 0.057 0.000 1.002 275 L CA -0.303 54.590 54.840 0.089 0.000 0.818 275 L CB 1.979 44.108 42.059 0.118 0.000 1.298 275 L HN 0.528 nan 8.230 nan 0.000 0.420 276 R N 1.500 122.019 120.500 0.032 0.000 2.584 276 R HA 0.854 5.195 4.340 0.002 0.000 0.276 276 R C -2.117 174.169 176.300 -0.023 0.000 1.046 276 R CA -0.522 55.580 56.100 0.004 0.000 0.906 276 R CB 2.204 32.473 30.300 -0.050 0.000 1.215 276 R HN 0.435 nan 8.270 nan 0.000 0.449 277 V N 4.018 123.930 119.914 -0.003 0.000 2.588 277 V HA 0.520 4.641 4.120 0.002 0.000 0.304 277 V C -0.708 175.371 176.094 -0.025 0.000 1.042 277 V CA -0.805 61.419 62.300 -0.126 0.000 0.877 277 V CB 2.068 33.850 31.823 -0.068 0.000 0.996 277 V HN 0.736 nan 8.190 nan 0.000 0.425 278 K N 3.362 123.668 120.400 -0.157 0.000 2.385 278 K HA 0.692 5.014 4.320 0.002 0.000 0.248 278 K C -1.911 174.682 176.600 -0.011 0.000 0.955 278 K CA -0.969 55.263 56.287 -0.092 0.000 0.816 278 K CB 2.961 35.368 32.500 -0.154 0.000 1.250 278 K HN 0.628 nan 8.250 nan 0.000 0.434 279 Y N 0.452 120.702 120.300 -0.083 0.000 2.323 279 Y HA 0.314 4.865 4.550 0.001 0.000 0.322 279 Y C 0.160 176.021 175.900 -0.064 0.000 1.133 279 Y CA 0.551 58.608 58.100 -0.072 0.000 1.093 279 Y CB 1.154 39.596 38.460 -0.031 0.000 1.203 279 Y HN 0.933 nan 8.280 nan 0.000 0.427 280 G N 2.836 111.249 108.800 -0.644 0.000 2.574 280 G HA2 -0.374 3.587 3.960 0.002 0.000 0.286 280 G HA3 -0.374 3.587 3.960 0.002 0.000 0.286 280 G C 1.053 175.826 174.900 -0.211 0.000 1.212 280 G CA 0.700 45.553 45.100 -0.412 0.000 0.979 280 G HN 1.519 nan 8.290 nan 0.000 0.557 281 S N -0.503 115.117 115.700 -0.134 0.000 2.561 281 S HA 0.423 4.894 4.470 0.002 0.000 0.225 281 S C 1.037 175.554 174.600 -0.139 0.000 0.977 281 S CA 1.285 59.417 58.200 -0.113 0.000 0.926 281 S CB 0.085 63.241 63.200 -0.074 0.000 0.769 281 S HN 1.065 nan 8.310 nan 0.000 0.533 282 S N 3.104 118.713 115.700 -0.151 0.000 2.541 282 S HA 0.506 4.977 4.470 0.002 0.000 0.283 282 S C -0.572 173.719 174.600 -0.514 0.000 1.196 282 S CA -0.825 57.181 58.200 -0.322 0.000 1.062 282 S CB 0.963 64.017 63.200 -0.243 0.000 1.009 282 S HN 0.691 nan 8.310 nan 0.000 0.502 283 D N 0.676 120.624 120.400 -0.753 0.000 2.819 283 D HA 0.493 5.134 4.640 0.002 0.000 0.232 283 D C -1.471 174.296 176.300 -0.888 0.000 1.160 283 D CA -0.495 53.124 54.000 -0.636 0.000 0.858 283 D CB 0.969 41.586 40.800 -0.306 0.000 1.610 283 D HN 0.333 nan 8.370 nan 0.000 0.481 284 F N 0.319 120.243 119.950 -0.044 0.000 2.547 284 F HA 0.510 5.038 4.527 0.001 0.000 0.316 284 F C 0.274 176.059 175.800 -0.025 0.000 1.121 284 F CA -1.001 56.983 58.000 -0.026 0.000 0.911 284 F CB 2.232 41.221 39.000 -0.019 0.000 1.179 284 F HN 0.349 nan 8.300 nan 0.000 0.443 285 V N 0.652 120.648 119.914 0.136 0.000 3.141 285 V HA 0.970 5.092 4.120 0.002 0.000 0.312 285 V C -1.537 174.607 176.094 0.082 0.000 1.157 285 V CA -1.033 61.316 62.300 0.082 0.000 1.041 285 V CB 1.919 33.760 31.823 0.030 0.000 1.071 285 V HN 0.765 nan 8.190 nan 0.000 0.441 286 V N 0.295 120.251 119.914 0.069 0.000 3.098 286 V HA 0.870 4.991 4.120 0.002 0.000 0.294 286 V C -0.668 175.466 176.094 0.067 0.000 1.351 286 V CA 0.269 62.609 62.300 0.066 0.000 0.999 286 V CB 2.072 33.938 31.823 0.071 0.000 1.104 286 V HN 2.002 nan 8.190 nan 0.000 0.438 287 A N 4.087 126.945 122.820 0.063 0.000 2.331 287 A HA 0.812 5.133 4.320 0.002 0.000 0.320 287 A C -0.731 176.902 177.584 0.082 0.000 1.138 287 A CA -0.359 51.720 52.037 0.071 0.000 0.790 287 A CB 1.283 20.312 19.000 0.049 0.000 1.206 287 A HN 1.109 nan 8.150 nan 0.000 0.470 288 C N 3.634 123.006 119.300 0.119 0.000 2.344 288 C HA 0.495 4.956 4.460 0.002 0.000 0.326 288 C C -2.641 172.442 174.990 0.155 0.000 1.201 288 C CA -1.259 57.832 59.018 0.122 0.000 1.410 288 C CB 0.812 28.624 27.740 0.119 0.000 2.070 288 C HN 0.683 nan 8.230 nan 0.000 0.445 289 P HA 0.172 nan 4.420 nan 0.000 0.263 289 P C -0.100 177.285 177.300 0.142 0.000 1.195 289 P CA 0.779 63.940 63.100 0.102 0.000 0.762 289 P CB 0.484 32.223 31.700 0.065 0.000 0.799 290 A N 3.505 126.431 122.820 0.177 0.000 2.304 290 A HA 0.691 5.012 4.320 0.002 0.000 0.271 290 A C 0.299 177.960 177.584 0.129 0.000 1.091 290 A CA 0.205 52.379 52.037 0.228 0.000 0.812 290 A CB 0.279 19.469 19.000 0.317 0.000 1.056 290 A HN 0.597 nan 8.150 nan 0.000 0.489 291 S N -0.835 114.935 115.700 0.117 0.000 2.636 291 S HA 0.407 4.878 4.470 0.002 0.000 0.268 291 S C 0.633 175.274 174.600 0.069 0.000 1.159 291 S CA 0.295 58.540 58.200 0.075 0.000 0.815 291 S CB 0.745 63.978 63.200 0.054 0.000 1.130 291 S HN 1.157 nan 8.310 nan 0.000 0.471 292 S N -0.353 115.377 115.700 0.051 0.000 2.382 292 S HA 0.044 4.515 4.470 0.002 0.000 0.228 292 S C 1.573 176.193 174.600 0.033 0.000 1.027 292 S CA 1.323 59.548 58.200 0.042 0.000 0.991 292 S CB -0.903 62.316 63.200 0.032 0.000 0.823 292 S HN 0.563 nan 8.310 nan 0.000 0.469 293 L N 0.742 121.982 121.223 0.028 0.000 2.240 293 L HA 0.070 4.411 4.340 0.002 0.000 0.211 293 L C 0.914 177.793 176.870 0.015 0.000 1.106 293 L CA 1.167 56.018 54.840 0.019 0.000 0.793 293 L CB -0.261 41.809 42.059 0.018 0.000 0.927 293 L HN 0.433 nan 8.230 nan 0.000 0.446 294 T N -2.978 111.590 114.554 0.023 0.000 3.504 294 T HA 0.531 4.882 4.350 0.002 0.000 0.286 294 T C 0.075 174.784 174.700 0.014 0.000 1.530 294 T CA -0.448 61.658 62.100 0.009 0.000 1.652 294 T CB 0.942 69.821 68.868 0.019 0.000 0.895 294 T HN 0.077 nan 8.240 nan 0.000 0.674 295 A N 1.410 124.230 122.820 -0.001 0.000 3.077 295 A HA 0.777 5.098 4.320 0.002 0.000 0.255 295 A C 1.102 178.528 177.584 -0.263 0.000 1.728 295 A CA 0.101 52.150 52.037 0.020 0.000 1.383 295 A CB -1.015 18.020 19.000 0.059 0.000 1.097 295 A HN 1.411 nan 8.150 nan 0.000 0.634 296 G N -1.285 107.189 108.800 -0.543 0.000 2.360 296 G HA2 0.615 4.576 3.960 0.002 0.000 0.276 296 G HA3 0.615 4.576 3.960 0.002 0.000 0.276 296 G C -0.345 174.204 174.900 -0.585 0.000 1.256 296 G CA 0.244 44.695 45.100 -1.081 0.000 0.890 296 G HN 1.377 nan 8.290 nan 0.000 0.486 297 G N -2.151 106.444 108.800 -0.340 0.000 2.645 297 G HA2 0.750 4.711 3.960 0.002 0.000 0.292 297 G HA3 0.750 4.711 3.960 0.002 0.000 0.292 297 G C -1.480 173.402 174.900 -0.029 0.000 1.415 297 G CA 0.383 45.433 45.100 -0.084 0.000 0.785 297 G HN 1.149 nan 8.290 nan 0.000 0.483 298 T N 0.046 114.612 114.554 0.019 0.000 2.956 298 T HA 0.609 4.960 4.350 0.002 0.000 0.312 298 T C -1.296 173.435 174.700 0.052 0.000 1.151 298 T CA -0.259 61.861 62.100 0.032 0.000 1.024 298 T CB 1.686 70.565 68.868 0.018 0.000 1.140 298 T HN 0.688 nan 8.240 nan 0.000 0.473 299 I N 1.784 122.392 120.570 0.065 0.000 2.571 299 I HA 0.629 4.800 4.170 0.002 0.000 0.289 299 I C -1.200 174.954 176.117 0.061 0.000 1.115 299 I CA -0.189 61.152 61.300 0.069 0.000 1.045 299 I CB 1.459 39.515 38.000 0.094 0.000 1.238 299 I HN 0.580 nan 8.210 nan 0.000 0.424 300 S N 7.407 123.128 115.700 0.034 0.000 2.538 300 S HA 0.803 5.274 4.470 0.002 0.000 0.288 300 S C -1.045 173.540 174.600 -0.024 0.000 1.108 300 S CA -0.550 57.660 58.200 0.016 0.000 0.971 300 S CB 1.989 65.196 63.200 0.012 0.000 1.041 300 S HN 0.459 nan 8.310 nan 0.000 0.483 301 L N 2.498 123.689 121.223 -0.054 0.000 2.472 301 L HA 0.633 4.974 4.340 0.002 0.000 0.260 301 L C -1.544 175.254 176.870 -0.121 0.000 0.963 301 L CA -0.812 53.944 54.840 -0.140 0.000 0.829 301 L CB 1.829 43.708 42.059 -0.300 0.000 1.348 301 L HN 0.473 nan 8.230 nan 0.000 0.408 302 L N 4.865 126.012 121.223 -0.126 0.000 2.316 302 L HA 0.776 5.117 4.340 0.002 0.000 0.280 302 L C -0.712 176.093 176.870 -0.109 0.000 1.006 302 L CA -0.181 54.611 54.840 -0.079 0.000 0.836 302 L CB 1.106 43.139 42.059 -0.043 0.000 1.221 302 L HN 0.531 nan 8.230 nan 0.000 0.418 303 I N 1.234 121.747 120.570 -0.096 0.000 3.074 303 I HA 0.526 4.697 4.170 0.002 0.000 0.310 303 I C -1.675 174.472 176.117 0.049 0.000 1.153 303 I CA -1.116 60.137 61.300 -0.077 0.000 0.993 303 I CB 2.092 39.941 38.000 -0.252 0.000 1.237 303 I HN 0.598 nan 8.210 nan 0.000 0.443 304 Y N 3.148 123.453 120.300 0.008 0.000 2.320 304 Y HA 0.611 5.162 4.550 0.002 0.000 0.334 304 Y C -0.854 175.058 175.900 0.020 0.000 1.055 304 Y CA -0.525 57.599 58.100 0.040 0.000 1.143 304 Y CB 1.253 39.741 38.460 0.047 0.000 1.193 304 Y HN 0.730 nan 8.280 nan 0.000 0.477 305 C N 6.464 125.314 119.300 -0.750 0.000 2.319 305 C HA 0.343 4.804 4.460 0.002 0.000 0.323 305 C C -0.278 174.347 174.990 -0.609 0.000 1.277 305 C CA -1.095 57.506 59.018 -0.695 0.000 1.517 305 C CB -0.066 27.011 27.740 -1.106 0.000 2.206 305 C HN 0.874 nan 8.230 nan 0.000 0.486 306 N N 1.866 120.512 118.700 -0.090 0.000 2.434 306 N HA 0.471 5.212 4.740 0.002 0.000 0.272 306 N C -0.889 174.715 175.510 0.157 0.000 1.040 306 N CA -0.099 52.993 53.050 0.070 0.000 0.956 306 N CB 0.915 39.540 38.487 0.231 0.000 1.108 306 N HN 0.435 nan 8.380 nan 0.000 0.481 307 V N 5.848 125.817 119.914 0.091 0.000 2.350 307 V HA 0.190 4.311 4.120 0.002 0.000 0.276 307 V C 1.302 177.443 176.094 0.079 0.000 1.028 307 V CA -0.466 61.898 62.300 0.107 0.000 0.860 307 V CB 0.986 32.850 31.823 0.069 0.000 0.990 307 V HN 0.729 nan 8.190 nan 0.000 0.453 308 L N 3.794 125.054 121.223 0.062 0.000 2.313 308 L HA 0.239 4.580 4.340 0.002 0.000 0.214 308 L C 1.813 178.701 176.870 0.030 0.000 1.119 308 L CA 1.108 55.971 54.840 0.038 0.000 0.809 308 L CB -0.279 41.788 42.059 0.014 0.000 0.933 308 L HN 0.991 nan 8.230 nan 0.000 0.449 309 G N 0.232 109.051 108.800 0.031 0.000 2.130 309 G HA2 -0.206 3.755 3.960 0.002 0.000 0.216 309 G HA3 -0.206 3.755 3.960 0.002 0.000 0.216 309 G C -0.087 174.822 174.900 0.014 0.000 0.999 309 G CA -0.107 45.008 45.100 0.025 0.000 0.686 309 G HN 0.091 nan 8.290 nan 0.000 0.515 310 V N 2.002 121.920 119.914 0.007 0.000 2.325 310 V HA 0.377 4.498 4.120 0.002 0.000 0.280 310 V C 1.810 177.899 176.094 -0.008 0.000 1.016 310 V CA -0.168 62.129 62.300 -0.004 0.000 0.818 310 V CB 1.048 32.862 31.823 -0.016 0.000 1.019 310 V HN 0.959 nan 8.190 nan 0.000 0.434 311 V N 2.547 122.461 119.914 0.000 0.000 2.277 311 V HA -0.228 3.893 4.120 0.002 0.000 0.253 311 V C 1.998 178.086 176.094 -0.010 0.000 1.067 311 V CA 2.684 64.986 62.300 0.003 0.000 1.047 311 V CB -0.878 30.950 31.823 0.008 0.000 0.649 311 V HN 0.726 nan 8.190 nan 0.000 0.447 312 S N 0.277 115.966 115.700 -0.018 0.000 2.474 312 S HA 0.157 4.628 4.470 0.002 0.000 0.235 312 S C 1.674 176.239 174.600 -0.059 0.000 0.997 312 S CA 1.769 59.952 58.200 -0.029 0.000 0.949 312 S CB -0.376 62.809 63.200 -0.025 0.000 0.766 312 S HN 0.650 nan 8.310 nan 0.000 0.517 313 L N 0.296 121.475 121.223 -0.073 0.000 2.425 313 L HA 0.160 4.501 4.340 0.002 0.000 0.215 313 L C 0.045 176.792 176.870 -0.206 0.000 1.065 313 L CA 0.388 55.148 54.840 -0.133 0.000 0.842 313 L CB -0.055 41.936 42.059 -0.113 0.000 1.033 313 L HN 0.044 nan 8.230 nan 0.000 0.474 314 D N 1.571 121.911 120.400 -0.101 0.000 2.713 314 D HA 0.197 4.838 4.640 0.002 0.000 0.229 314 D C -0.533 175.809 176.300 0.069 0.000 1.136 314 D CA 0.504 54.495 54.000 -0.015 0.000 1.010 314 D CB 1.091 41.936 40.800 0.075 0.000 1.084 314 D HN -0.153 nan 8.370 nan 0.000 0.495 315 V N 1.359 121.269 119.914 -0.008 0.000 2.733 315 V HA 0.327 4.448 4.120 0.002 0.000 0.306 315 V C -1.097 175.061 176.094 0.108 0.000 1.084 315 V CA -0.873 61.468 62.300 0.069 0.000 0.905 315 V CB 2.172 34.001 31.823 0.010 0.000 1.010 315 V HN 0.178 nan 8.190 nan 0.000 0.424 316 L N 6.727 128.040 121.223 0.150 0.000 2.313 316 L HA 0.498 4.839 4.340 0.002 0.000 0.282 316 L C 0.193 176.984 176.870 -0.131 0.000 1.092 316 L CA -0.090 54.758 54.840 0.013 0.000 0.831 316 L CB 0.796 42.847 42.059 -0.013 0.000 1.159 316 L HN 0.570 nan 8.230 nan 0.000 0.442 317 K N 3.882 124.102 120.400 -0.300 0.000 2.182 317 K HA 0.618 4.939 4.320 0.002 0.000 0.262 317 K C -1.248 175.064 176.600 -0.479 0.000 0.957 317 K CA -0.488 55.668 56.287 -0.219 0.000 0.842 317 K CB 1.693 34.109 32.500 -0.141 0.000 1.099 317 K HN 0.171 nan 8.250 nan 0.000 0.438 318 F N 0.169 120.076 119.950 -0.072 0.000 2.546 318 F HA 0.521 5.049 4.527 0.001 0.000 0.320 318 F C 0.298 175.834 175.800 -0.440 0.000 1.076 318 F CA -0.718 57.210 58.000 -0.120 0.000 0.928 318 F CB 2.375 41.380 39.000 0.008 0.000 1.189 318 F HN 0.382 nan 8.300 nan 0.000 0.465 319 S N 2.347 117.840 115.700 -0.345 0.000 2.552 319 S HA 0.874 5.345 4.470 0.002 0.000 0.272 319 S C -1.963 172.424 174.600 -0.355 0.000 1.150 319 S CA -0.596 57.098 58.200 -0.844 0.000 0.849 319 S CB 1.180 64.047 63.200 -0.555 0.000 1.113 319 S HN 0.805 nan 8.310 nan 0.000 0.458 320 L N 0.976 122.035 121.223 -0.273 0.000 2.838 320 L HA 1.032 5.373 4.340 0.002 0.000 0.266 320 L C -0.589 176.351 176.870 0.117 0.000 1.040 320 L CA -0.760 54.113 54.840 0.055 0.000 0.906 320 L CB 0.861 43.049 42.059 0.215 0.000 1.501 320 L HN 1.268 nan 8.230 nan 0.000 0.407 321 C N -0.789 118.580 119.300 0.116 0.000 3.253 321 C HA 0.806 5.267 4.460 0.002 0.000 0.362 321 C C -1.347 173.640 174.990 -0.005 0.000 1.487 321 C CA -0.492 58.568 59.018 0.070 0.000 1.179 321 C CB 1.012 28.763 27.740 0.019 0.000 1.660 321 C HN 1.268 nan 8.230 nan 0.000 0.438 322 N N 0.117 118.735 118.700 -0.137 0.000 2.321 322 N HA 0.512 5.253 4.740 0.002 0.000 0.299 322 N C 0.489 175.894 175.510 -0.175 0.000 1.048 322 N CA 0.002 52.840 53.050 -0.353 0.000 0.836 322 N CB 1.515 39.677 38.487 -0.543 0.000 1.269 322 N HN 0.812 nan 8.380 nan 0.000 0.486 323 D N 1.391 121.702 120.400 -0.148 0.000 2.363 323 D HA 0.058 4.699 4.640 0.002 0.000 0.220 323 D C 1.052 177.309 176.300 -0.072 0.000 0.994 323 D CA 0.477 54.428 54.000 -0.082 0.000 0.890 323 D CB -0.113 40.653 40.800 -0.056 0.000 0.906 323 D HN 0.615 nan 8.370 nan 0.000 0.530 324 G N -1.250 107.493 108.800 -0.095 0.000 3.104 324 G HA2 0.536 4.497 3.960 0.002 0.000 0.237 324 G HA3 0.536 4.497 3.960 0.002 0.000 0.237 324 G C 0.157 175.023 174.900 -0.057 0.000 1.035 324 G CA 0.192 45.254 45.100 -0.065 0.000 0.844 324 G HN 0.561 nan 8.290 nan 0.000 0.531 325 A N -0.621 122.155 122.820 -0.073 0.000 2.604 325 A HA 0.824 5.145 4.320 0.002 0.000 0.295 325 A C -0.363 177.202 177.584 -0.032 0.000 1.067 325 A CA -0.004 52.007 52.037 -0.043 0.000 0.683 325 A CB 0.644 19.622 19.000 -0.036 0.000 1.281 325 A HN 1.162 nan 8.150 nan 0.000 0.407 326 A N 0.544 123.365 122.820 0.002 0.000 2.366 326 A HA 0.662 4.983 4.320 0.002 0.000 0.249 326 A C -0.357 177.262 177.584 0.059 0.000 1.084 326 A CA -0.062 51.992 52.037 0.028 0.000 0.794 326 A CB -0.032 18.991 19.000 0.038 0.000 1.034 326 A HN 0.951 nan 8.150 nan 0.000 0.491 327 L N 1.796 123.077 121.223 0.098 0.000 2.305 327 L HA 0.445 4.786 4.340 0.002 0.000 0.284 327 L C 0.581 177.623 176.870 0.287 0.000 1.013 327 L CA -0.100 54.853 54.840 0.188 0.000 0.819 327 L CB 1.927 44.100 42.059 0.191 0.000 1.227 327 L HN 0.858 nan 8.230 nan 0.000 0.417 328 S N 0.165 116.008 115.700 0.239 0.000 3.009 328 S HA 0.152 4.623 4.470 0.002 0.000 0.254 328 S C 0.132 174.738 174.600 0.011 0.000 1.004 328 S CA -0.483 57.811 58.200 0.156 0.000 1.119 328 S CB -0.107 63.139 63.200 0.076 0.000 1.075 328 S HN 0.673 nan 8.310 nan 0.000 0.618 329 N N 1.200 119.929 118.700 0.049 0.000 2.636 329 N HA 0.239 4.980 4.740 0.002 0.000 0.287 329 N C -1.005 174.495 175.510 -0.016 0.000 1.817 329 N CA -0.566 52.447 53.050 -0.062 0.000 0.842 329 N CB 0.242 38.728 38.487 -0.000 0.000 1.353 329 N HN 0.533 nan 8.380 nan 0.000 0.500 330 Y N -0.550 119.743 120.300 -0.011 0.000 2.457 330 Y HA 0.780 5.331 4.550 0.002 0.000 0.333 330 Y C -0.571 175.308 175.900 -0.035 0.000 1.119 330 Y CA -1.323 56.775 58.100 -0.004 0.000 1.143 330 Y CB 1.126 39.600 38.460 0.022 0.000 1.230 330 Y HN -0.094 nan 8.280 nan 0.000 0.469 331 I N 5.102 125.758 120.570 0.144 0.000 2.448 331 I HA 0.367 4.538 4.170 0.002 0.000 0.281 331 I C -0.794 175.411 176.117 0.147 0.000 1.027 331 I CA -1.085 60.264 61.300 0.081 0.000 1.111 331 I CB 1.021 39.030 38.000 0.016 0.000 1.236 331 I HN 0.726 nan 8.210 nan 0.000 0.452 332 I N 6.259 126.952 120.570 0.205 0.000 2.404 332 I HA 0.372 4.544 4.170 0.002 0.000 0.293 332 I C -0.005 176.178 176.117 0.110 0.000 0.992 332 I CA -0.536 60.869 61.300 0.174 0.000 1.149 332 I CB 1.650 39.792 38.000 0.237 0.000 1.315 332 I HN 0.419 nan 8.210 nan 0.000 0.446 333 N N 7.406 126.137 118.700 0.053 0.000 2.342 333 N HA 0.603 5.344 4.740 0.002 0.000 0.293 333 N C -1.086 174.398 175.510 -0.042 0.000 1.026 333 N CA -0.409 52.644 53.050 0.006 0.000 0.857 333 N CB 2.841 41.331 38.487 0.005 0.000 1.256 333 N HN 0.417 nan 8.380 nan 0.000 0.484 334 I N 1.405 121.904 120.570 -0.119 0.000 2.447 334 I HA 0.272 4.443 4.170 0.002 0.000 0.287 334 I C -0.491 175.520 176.117 -0.176 0.000 1.023 334 I CA -0.339 60.817 61.300 -0.240 0.000 1.083 334 I CB 2.134 39.788 38.000 -0.577 0.000 1.245 334 I HN 0.201 nan 8.210 nan 0.000 0.434 335 T N 4.893 119.391 114.554 -0.094 0.000 2.881 335 T HA 0.766 5.117 4.350 0.002 0.000 0.290 335 T C -0.741 173.974 174.700 0.025 0.000 1.000 335 T CA -0.628 61.451 62.100 -0.034 0.000 0.978 335 T CB 1.938 70.799 68.868 -0.012 0.000 0.997 335 T HN 0.644 nan 8.240 nan 0.000 0.443 336 A N 2.005 124.855 122.820 0.050 0.000 2.393 336 A HA 0.964 5.285 4.320 0.002 0.000 0.306 336 A C -0.914 176.735 177.584 0.108 0.000 1.050 336 A CA -0.861 51.247 52.037 0.119 0.000 0.724 336 A CB 1.427 20.534 19.000 0.178 0.000 1.248 336 A HN 1.160 nan 8.150 nan 0.000 0.424 337 A N 1.763 124.645 122.820 0.104 0.000 2.427 337 A HA 0.682 5.003 4.320 0.002 0.000 0.298 337 A C -0.557 176.965 177.584 -0.102 0.000 1.036 337 A CA -0.608 51.443 52.037 0.022 0.000 0.701 337 A CB 1.111 20.103 19.000 -0.014 0.000 1.250 337 A HN 0.816 nan 8.150 nan 0.000 0.412 338 K N 2.988 123.230 120.400 -0.264 0.000 2.310 338 K HA 0.362 4.683 4.320 0.002 0.000 0.290 338 K C 0.532 176.908 176.600 -0.372 0.000 1.077 338 K CA -0.268 55.599 56.287 -0.701 0.000 0.922 338 K CB 0.084 32.186 32.500 -0.663 0.000 1.057 338 K HN 0.720 nan 8.250 nan 0.000 0.479 339 I N 0.505 120.878 120.570 -0.327 0.000 3.860 339 I HA 0.273 4.444 4.170 0.002 0.000 0.319 339 I C -0.055 175.975 176.117 -0.145 0.000 1.279 339 I CA -0.319 60.875 61.300 -0.176 0.000 1.220 339 I CB 0.127 38.058 38.000 -0.115 0.000 1.027 339 I HN 0.460 nan 8.210 nan 0.000 0.428 340 N N 0.000 118.589 118.700 -0.186 0.000 1.763 340 N HA 0.000 4.741 4.740 0.002 0.000 0.220 340 N CA 0.000 52.986 53.050 -0.106 0.000 0.885 340 N CB 0.000 38.459 38.487 -0.046 0.000 1.341 340 N HN 0.000 nan 8.380 nan 0.000 0.667