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 1yq6_1_B 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 3.960 3.960 0.000 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 -0.856 107.932 108.800 -0.020 0.000 2.632 198 G HA2 0.261 4.221 3.960 0.000 0.000 0.224 198 G HA3 0.261 4.221 3.960 0.000 0.000 0.224 198 G C 0.103 174.985 174.900 -0.031 0.000 1.341 198 G CA 0.208 45.294 45.100 -0.023 0.000 0.880 198 G HN 1.775 nan 8.290 nan 0.000 0.566 199 V N -3.195 116.698 119.914 -0.035 0.000 3.019 199 V HA 0.877 4.997 4.120 0.000 0.000 0.317 199 V C 1.469 177.537 176.094 -0.043 0.000 1.094 199 V CA 0.917 63.187 62.300 -0.050 0.000 1.000 199 V CB 1.292 33.078 31.823 -0.061 0.000 1.060 199 V HN 2.105 nan 8.190 nan 0.000 0.443 200 T N -1.235 113.287 114.554 -0.054 0.000 2.978 200 T HA 0.185 4.536 4.350 0.000 0.000 0.262 200 T C 0.156 174.840 174.700 -0.026 0.000 1.063 200 T CA 1.043 63.120 62.100 -0.037 0.000 1.140 200 T CB -0.426 68.417 68.868 -0.040 0.000 0.886 200 T HN 0.824 nan 8.240 nan 0.000 0.470 201 D N 0.075 120.453 120.400 -0.037 0.000 2.857 201 D HA 0.759 5.399 4.640 0.000 0.000 0.227 201 D C -1.156 175.146 176.300 0.002 0.000 1.192 201 D CA -0.403 53.595 54.000 -0.003 0.000 0.857 201 D CB 2.106 42.922 40.800 0.027 0.000 1.645 201 D HN 0.517 nan 8.370 nan 0.000 0.482 202 A N 1.023 123.858 122.820 0.025 0.000 2.599 202 A HA 0.675 4.995 4.320 0.000 0.000 0.294 202 A C -2.281 175.321 177.584 0.031 0.000 1.055 202 A CA -0.592 51.463 52.037 0.030 0.000 0.683 202 A CB 1.239 20.243 19.000 0.007 0.000 1.278 202 A HN 0.489 nan 8.150 nan 0.000 0.412 203 L N 0.726 121.968 121.223 0.032 0.000 2.493 203 L HA 0.844 5.184 4.340 0.000 0.000 0.265 203 L C -0.664 176.204 176.870 -0.004 0.000 0.954 203 L CA 0.140 54.989 54.840 0.015 0.000 0.844 203 L CB 2.167 44.238 42.059 0.020 0.000 1.302 203 L HN 0.933 nan 8.230 nan 0.000 0.405 204 S N 4.936 120.628 115.700 -0.014 0.000 2.605 204 S HA 0.866 5.337 4.470 0.000 0.000 0.308 204 S C -0.900 173.681 174.600 -0.032 0.000 1.113 204 S CA -0.516 57.669 58.200 -0.026 0.000 1.049 204 S CB 0.526 63.718 63.200 -0.013 0.000 1.001 204 S HN 0.614 nan 8.310 nan 0.000 0.480 208 S N 0.704 116.237 115.700 -0.278 0.000 2.688 208 S HA 0.393 4.863 4.470 0.000 0.000 0.275 208 S C 0.522 174.786 174.600 -0.561 0.000 1.175 208 S CA -0.204 57.710 58.200 -0.476 0.000 0.818 208 S CB 1.203 64.191 63.200 -0.353 0.000 1.157 208 S HN 0.958 nan 8.310 nan 0.000 0.482 209 T N -1.018 113.136 114.554 -0.666 0.000 2.929 209 T HA -0.011 4.339 4.350 0.000 0.000 0.271 209 T C 1.415 175.964 174.700 -0.252 0.000 1.085 209 T CA 1.641 63.510 62.100 -0.386 0.000 1.125 209 T CB -0.699 67.973 68.868 -0.327 0.000 0.874 209 T HN 0.459 nan 8.240 nan 0.000 0.494 210 S N 1.281 116.836 115.700 -0.242 0.000 2.517 210 S HA 0.126 4.597 4.470 0.000 0.000 0.214 210 S C 1.099 175.620 174.600 -0.131 0.000 0.991 210 S CA 0.458 58.565 58.200 -0.155 0.000 0.906 210 S CB 0.232 63.353 63.200 -0.130 0.000 0.789 210 S HN 0.861 nan 8.310 nan 0.000 0.513 211 T N -1.385 113.067 114.554 -0.170 0.000 3.514 211 T HA 0.581 4.931 4.350 0.000 0.000 0.259 211 T C 0.895 175.525 174.700 -0.117 0.000 1.466 211 T CA 0.049 62.086 62.100 -0.106 0.000 1.562 211 T CB 0.373 69.206 68.868 -0.058 0.000 0.924 211 T HN 0.271 nan 8.240 nan 0.000 0.678 212 G N 0.404 109.133 108.800 -0.119 0.000 2.179 212 G HA2 -0.098 3.863 3.960 0.000 0.000 0.260 212 G HA3 -0.098 3.863 3.960 0.000 0.000 0.260 212 G C 0.479 175.251 174.900 -0.214 0.000 0.977 212 G CA -0.233 44.834 45.100 -0.055 0.000 0.641 212 G HN 1.178 nan 8.290 nan 0.000 0.533 213 G N 0.169 108.590 108.800 -0.633 0.000 2.477 213 G HA2 0.721 4.681 3.960 0.000 0.000 0.304 213 G HA3 0.721 4.681 3.960 0.000 0.000 0.304 213 G C -1.808 172.971 174.900 -0.201 0.000 1.175 213 G CA -0.718 43.913 45.100 -0.782 0.000 0.907 213 G HN 0.234 nan 8.290 nan 0.000 0.509 214 P HA 0.144 nan 4.420 nan 0.000 0.268 214 P C 0.738 178.083 177.300 0.074 0.000 1.205 214 P CA 0.166 63.297 63.100 0.051 0.000 0.771 214 P CB 1.352 33.117 31.700 0.108 0.000 0.858 215 A N 2.446 125.291 122.820 0.042 0.000 2.076 215 A HA -0.056 4.265 4.320 0.000 0.000 0.220 215 A C 1.161 178.792 177.584 0.078 0.000 1.160 215 A CA 1.509 53.564 52.037 0.029 0.000 0.653 215 A CB -0.431 18.577 19.000 0.013 0.000 0.801 215 A HN 0.596 nan 8.150 nan 0.000 0.455 216 S N -1.147 114.615 115.700 0.104 0.000 2.652 216 S HA 0.501 4.971 4.470 0.000 0.000 0.273 216 S C -1.003 173.662 174.600 0.108 0.000 1.172 216 S CA -0.653 57.617 58.200 0.116 0.000 1.009 216 S CB 0.399 63.643 63.200 0.073 0.000 1.094 216 S HN 0.240 nan 8.310 nan 0.000 0.471 217 I N 4.438 125.072 120.570 0.106 0.000 2.322 217 I HA 0.352 4.523 4.170 0.000 0.000 0.292 217 I C 1.056 177.211 176.117 0.063 0.000 1.060 217 I CA -0.430 60.918 61.300 0.080 0.000 1.309 217 I CB 0.956 38.965 38.000 0.015 0.000 1.415 217 I HN 0.790 nan 8.210 nan 0.000 0.492 218 A N 5.577 128.433 122.820 0.059 0.000 2.555 218 A HA 0.447 4.767 4.320 0.000 0.000 0.233 218 A C 0.628 178.221 177.584 0.015 0.000 1.060 218 A CA -0.112 51.945 52.037 0.034 0.000 0.759 218 A CB 0.197 19.215 19.000 0.030 0.000 0.995 218 A HN 0.841 nan 8.150 nan 0.000 0.506 219 A N 1.759 124.579 122.820 0.001 0.000 2.351 219 A HA 0.444 4.764 4.320 0.000 0.000 0.257 219 A C 0.916 178.486 177.584 -0.022 0.000 1.087 219 A CA 0.224 52.248 52.037 -0.020 0.000 0.798 219 A CB -0.278 18.708 19.000 -0.024 0.000 1.033 219 A HN 1.347 nan 8.150 nan 0.000 0.488 220 N N -1.166 117.512 118.700 -0.036 0.000 2.698 220 N HA -0.148 4.592 4.740 0.000 0.000 0.258 220 N C -0.230 175.265 175.510 -0.025 0.000 0.978 220 N CA 0.393 53.423 53.050 -0.032 0.000 0.777 220 N CB -0.696 37.774 38.487 -0.028 0.000 0.907 220 N HN 1.322 nan 8.380 nan 0.000 0.543 221 A N 0.858 123.663 122.820 -0.024 0.000 2.605 221 A HA 0.662 4.982 4.320 0.000 0.000 0.294 221 A C -1.123 176.439 177.584 -0.037 0.000 1.062 221 A CA -0.583 51.439 52.037 -0.025 0.000 0.682 221 A CB 1.390 20.381 19.000 -0.014 0.000 1.278 221 A HN 0.181 nan 8.150 nan 0.000 0.410 222 L N 1.976 123.167 121.223 -0.054 0.000 2.401 222 L HA 0.459 4.799 4.340 0.000 0.000 0.263 222 L C -0.570 176.236 176.870 -0.106 0.000 1.004 222 L CA -0.251 54.532 54.840 -0.095 0.000 0.881 222 L CB 1.900 43.898 42.059 -0.101 0.000 1.219 222 L HN 0.747 nan 8.230 nan 0.000 0.441 223 T N 0.476 114.964 114.554 -0.110 0.000 2.771 223 T HA 0.253 4.603 4.350 0.000 0.000 0.281 223 T C -0.315 174.288 174.700 -0.161 0.000 0.982 223 T CA -0.720 61.334 62.100 -0.077 0.000 0.978 223 T CB 1.315 70.189 68.868 0.010 0.000 0.930 223 T HN 0.290 nan 8.240 nan 0.000 0.447 224 D N 2.028 122.352 120.400 -0.127 0.000 2.472 224 D HA 0.062 4.702 4.640 0.000 0.000 0.237 224 D C -0.001 176.313 176.300 0.022 0.000 1.141 224 D CA 0.507 54.422 54.000 -0.143 0.000 0.875 224 D CB 0.475 41.236 40.800 -0.065 0.000 1.192 224 D HN 0.443 nan 8.370 nan 0.000 0.450 225 F N 0.779 120.768 119.950 0.066 0.000 2.412 225 F HA 0.035 4.562 4.527 0.000 0.000 0.348 225 F C 1.384 177.209 175.800 0.042 0.000 1.102 225 F CA -0.910 57.127 58.000 0.062 0.000 1.196 225 F CB 0.883 39.824 39.000 -0.098 0.000 1.144 225 F HN 0.092 nan 8.300 nan 0.000 0.541 226 D N 4.808 125.404 120.400 0.326 0.000 2.325 226 D HA 0.133 4.773 4.640 0.000 0.000 0.251 226 D C 0.213 176.621 176.300 0.180 0.000 1.196 226 D CA 0.076 54.200 54.000 0.206 0.000 0.866 226 D CB 0.973 41.889 40.800 0.193 0.000 1.101 226 D HN 0.530 nan 8.370 nan 0.000 0.476 227 L N 3.147 124.414 121.223 0.073 0.000 2.700 227 L HA 0.007 4.348 4.340 0.000 0.000 0.234 227 L C 2.201 179.110 176.870 0.066 0.000 1.156 227 L CA -0.109 54.727 54.840 -0.008 0.000 0.946 227 L CB -0.003 41.983 42.059 -0.122 0.000 1.216 227 L HN 0.352 nan 8.230 nan 0.000 0.493 228 S N -0.261 115.493 115.700 0.090 0.000 2.399 228 S HA -0.114 4.356 4.470 0.000 0.000 0.231 228 S C 1.702 176.348 174.600 0.076 0.000 1.022 228 S CA 1.165 59.408 58.200 0.071 0.000 0.983 228 S CB -0.444 62.795 63.200 0.065 0.000 0.803 228 S HN 0.423 nan 8.310 nan 0.000 0.480 229 G N 0.630 109.495 108.800 0.109 0.000 3.371 229 G HA2 0.596 4.557 3.960 0.000 0.000 0.248 229 G HA3 0.596 4.557 3.960 0.000 0.000 0.248 229 G C 0.236 175.200 174.900 0.108 0.000 1.161 229 G CA 0.051 45.203 45.100 0.087 0.000 0.796 229 G HN 0.767 nan 8.290 nan 0.000 0.539 230 A N 0.146 123.057 122.820 0.152 0.000 2.351 230 A HA 0.605 4.925 4.320 0.000 0.000 0.257 230 A C -0.173 177.457 177.584 0.077 0.000 1.087 230 A CA -0.480 51.663 52.037 0.177 0.000 0.798 230 A CB 0.758 19.856 19.000 0.163 0.000 1.033 230 A HN 0.451 nan 8.150 nan 0.000 0.488 231 L N 1.631 122.889 121.223 0.059 0.000 2.360 231 L HA 0.346 4.687 4.340 0.000 0.000 0.276 231 L C 0.346 177.226 176.870 0.017 0.000 1.121 231 L CA 0.681 55.536 54.840 0.026 0.000 0.845 231 L CB 0.659 42.725 42.059 0.013 0.000 1.143 231 L HN 0.617 nan 8.230 nan 0.000 0.452 232 T N 5.456 120.016 114.554 0.010 0.000 2.738 232 T HA 0.168 4.518 4.350 0.000 0.000 0.294 232 T C 1.444 176.145 174.700 0.001 0.000 0.914 232 T CA -0.372 61.730 62.100 0.004 0.000 1.052 232 T CB 0.724 69.596 68.868 0.005 0.000 0.897 232 T HN 0.513 nan 8.240 nan 0.000 0.522 233 V N 3.371 123.284 119.914 -0.002 0.000 2.535 233 V HA 0.081 4.201 4.120 0.000 0.000 0.246 233 V C 0.976 177.068 176.094 -0.003 0.000 1.045 233 V CA 0.873 63.171 62.300 -0.003 0.000 1.058 233 V CB -0.355 31.465 31.823 -0.004 0.000 0.689 233 V HN 0.840 nan 8.190 nan 0.000 0.461 234 N N -1.132 117.567 118.700 -0.003 0.000 2.504 234 N HA 0.408 5.149 4.740 0.000 0.000 0.268 234 N C -1.289 174.221 175.510 0.001 0.000 1.184 234 N CA -0.025 53.024 53.050 -0.001 0.000 0.875 234 N CB 2.246 40.732 38.487 -0.002 0.000 1.630 234 N HN 0.009 nan 8.380 nan 0.000 0.486 235 S N 1.745 117.446 115.700 0.003 0.000 2.548 235 S HA 0.743 5.213 4.470 0.000 0.000 0.276 235 S C -1.951 172.653 174.600 0.006 0.000 1.129 235 S CA -0.455 57.748 58.200 0.006 0.000 0.931 235 S CB 0.919 64.123 63.200 0.008 0.000 1.068 235 S HN 0.341 nan 8.310 nan 0.000 0.480 236 V N 4.155 124.074 119.914 0.009 0.000 2.577 236 V HA 0.841 4.961 4.120 0.000 0.000 0.303 236 V C 0.904 177.004 176.094 0.010 0.000 1.042 236 V CA 0.450 62.753 62.300 0.005 0.000 0.872 236 V CB 0.687 32.510 31.823 -0.000 0.000 0.998 236 V HN 1.599 nan 8.190 nan 0.000 0.423 237 G N 4.554 113.359 108.800 0.008 0.000 2.645 237 G HA2 -0.153 3.807 3.960 0.000 0.000 0.239 237 G HA3 -0.153 3.807 3.960 0.000 0.000 0.239 237 G C 0.431 175.342 174.900 0.018 0.000 1.331 237 G CA 0.498 45.604 45.100 0.011 0.000 0.890 237 G HN 1.650 nan 8.290 nan 0.000 0.572 238 T N -3.580 110.988 114.554 0.023 0.000 3.144 238 T HA 0.500 4.850 4.350 0.000 0.000 0.290 238 T C 1.967 176.690 174.700 0.037 0.000 0.966 238 T CA 1.021 63.137 62.100 0.027 0.000 0.907 238 T CB 0.814 69.695 68.868 0.022 0.000 1.152 238 T HN 1.806 nan 8.240 nan 0.000 0.532 239 G N 1.602 110.431 108.800 0.047 0.000 2.484 239 G HA2 0.296 4.256 3.960 0.000 0.000 0.218 239 G HA3 0.296 4.256 3.960 0.000 0.000 0.218 239 G C 0.343 175.292 174.900 0.083 0.000 1.130 239 G CA 0.186 45.327 45.100 0.068 0.000 0.784 239 G HN 0.530 nan 8.290 nan 0.000 0.543 240 L N 1.705 122.976 121.223 0.079 0.000 2.343 240 L HA 0.499 4.839 4.340 0.000 0.000 0.278 240 L C -0.461 176.442 176.870 0.055 0.000 0.996 240 L CA -0.633 54.255 54.840 0.080 0.000 0.831 240 L CB 2.316 44.440 42.059 0.108 0.000 1.232 240 L HN 0.062 nan 8.230 nan 0.000 0.413 241 T N -0.755 113.829 114.554 0.049 0.000 2.909 241 T HA 0.466 4.816 4.350 0.000 0.000 0.299 241 T C -0.616 174.107 174.700 0.038 0.000 1.073 241 T CA -1.152 60.970 62.100 0.038 0.000 0.999 241 T CB 1.945 70.834 68.868 0.034 0.000 1.098 241 T HN 0.531 nan 8.240 nan 0.000 0.477 242 K N 1.209 121.625 120.400 0.027 0.000 2.219 242 K HA 0.667 4.988 4.320 0.000 0.000 0.258 242 K C -0.028 176.593 176.600 0.036 0.000 1.008 242 K CA -0.564 55.738 56.287 0.025 0.000 0.928 242 K CB 0.700 33.205 32.500 0.009 0.000 0.983 242 K HN 0.919 nan 8.250 nan 0.000 0.484 243 S N -0.421 115.305 115.700 0.044 0.000 2.661 243 S HA 0.453 4.923 4.470 0.000 0.000 0.268 243 S C 0.402 175.037 174.600 0.059 0.000 1.162 243 S CA -0.503 57.726 58.200 0.048 0.000 0.817 243 S CB 0.916 64.143 63.200 0.045 0.000 1.141 243 S HN 0.687 nan 8.310 nan 0.000 0.477 244 A N 0.162 123.017 122.820 0.058 0.000 2.121 244 A HA 0.427 4.748 4.320 0.000 0.000 0.218 244 A C 1.958 179.586 177.584 0.074 0.000 1.154 244 A CA 1.642 53.721 52.037 0.070 0.000 0.679 244 A CB -1.253 17.782 19.000 0.059 0.000 0.795 244 A HN 1.488 nan 8.150 nan 0.000 0.458 245 A N -2.165 120.692 122.820 0.063 0.000 2.044 245 A HA 0.519 4.839 4.320 0.000 0.000 0.213 245 A C 1.430 179.066 177.584 0.087 0.000 1.169 245 A CA 1.519 53.590 52.037 0.057 0.000 0.724 245 A CB -0.170 18.848 19.000 0.030 0.000 0.840 245 A HN 1.588 nan 8.150 nan 0.000 0.463 246 G N -1.074 107.793 108.800 0.112 0.000 2.272 246 G HA2 0.175 4.135 3.960 0.000 0.000 0.068 246 G HA3 0.175 4.135 3.960 0.000 0.000 0.068 246 G C -1.128 173.875 174.900 0.172 0.000 1.073 246 G CA -0.264 44.956 45.100 0.199 0.000 1.154 246 G HN 0.303 nan 8.290 nan 0.000 0.429 247 I N 2.332 123.050 120.570 0.247 0.000 2.382 247 I HA 0.330 4.500 4.170 0.000 0.000 0.286 247 I C -0.302 175.887 176.117 0.119 0.000 1.002 247 I CA -0.726 60.675 61.300 0.168 0.000 1.135 247 I CB 1.773 39.900 38.000 0.212 0.000 1.288 247 I HN 0.274 nan 8.210 nan 0.000 0.448 248 Q N 5.533 125.380 119.800 0.078 0.000 2.327 248 Q HA 0.424 4.764 4.340 0.000 0.000 0.254 248 Q C -0.854 175.174 176.000 0.047 0.000 0.952 248 Q CA -0.612 55.226 55.803 0.059 0.000 0.884 248 Q CB 2.133 30.898 28.738 0.045 0.000 1.224 248 Q HN 0.402 nan 8.270 nan 0.000 0.422 249 L N 1.435 122.683 121.223 0.041 0.000 2.296 249 L HA 0.447 4.787 4.340 0.000 0.000 0.286 249 L C 0.112 177.008 176.870 0.043 0.000 1.023 249 L CA -0.265 54.588 54.840 0.021 0.000 0.812 249 L CB 1.472 43.503 42.059 -0.046 0.000 1.223 249 L HN 0.704 nan 8.230 nan 0.000 0.421 250 A N 2.724 125.575 122.820 0.052 0.000 2.366 250 A HA 0.724 5.044 4.320 0.000 0.000 0.249 250 A C 0.433 178.046 177.584 0.047 0.000 1.084 250 A CA -0.017 52.048 52.037 0.046 0.000 0.794 250 A CB 0.188 19.215 19.000 0.045 0.000 1.034 250 A HN 0.865 nan 8.150 nan 0.000 0.491 251 A N -0.184 122.660 122.820 0.039 0.000 2.520 251 A HA 0.465 4.785 4.320 0.000 0.000 0.235 251 A C 1.645 179.254 177.584 0.041 0.000 1.065 251 A CA 0.816 52.876 52.037 0.038 0.000 0.764 251 A CB -0.804 18.214 19.000 0.030 0.000 1.002 251 A HN 2.764 nan 8.150 nan 0.000 0.502 252 G N 0.788 109.614 108.800 0.043 0.000 2.184 252 G HA2 -0.231 3.729 3.960 0.000 0.000 0.264 252 G HA3 -0.231 3.729 3.960 0.000 0.000 0.264 252 G C 0.536 175.466 174.900 0.050 0.000 0.975 252 G CA 0.673 45.799 45.100 0.043 0.000 0.642 252 G HN 0.691 nan 8.290 nan 0.000 0.536 253 K N 1.208 121.646 120.400 0.063 0.000 2.684 253 K HA 0.334 4.654 4.320 0.000 0.000 0.215 253 K C 0.869 177.536 176.600 0.111 0.000 1.073 253 K CA -0.001 56.342 56.287 0.092 0.000 1.197 253 K CB 0.345 32.925 32.500 0.134 0.000 0.955 253 K HN 0.351 nan 8.250 nan 0.000 0.473 254 S N 0.357 116.091 115.700 0.056 0.000 2.579 254 S HA 0.497 4.967 4.470 0.000 0.000 0.275 254 S C 0.800 175.381 174.600 -0.031 0.000 1.345 254 S CA 0.355 58.547 58.200 -0.012 0.000 1.031 254 S CB 1.070 64.291 63.200 0.035 0.000 0.892 254 S HN 0.647 nan 8.310 nan 0.000 0.529 255 G N 0.781 109.433 108.800 -0.247 0.000 2.350 255 G HA2 0.203 4.163 3.960 0.000 0.000 0.276 255 G HA3 0.203 4.163 3.960 0.000 0.000 0.276 255 G C -1.917 172.864 174.900 -0.199 0.000 1.313 255 G CA -1.116 43.892 45.100 -0.153 0.000 0.903 255 G HN 0.614 nan 8.290 nan 0.000 0.490 256 L N 0.550 121.709 121.223 -0.106 0.000 2.276 256 L HA 0.601 4.941 4.340 0.000 0.000 0.286 256 L C -0.922 175.791 176.870 -0.262 0.000 1.061 256 L CA -0.602 54.205 54.840 -0.055 0.000 0.807 256 L CB 0.945 43.004 42.059 -0.000 0.000 1.177 256 L HN 0.484 nan 8.230 nan 0.000 0.429 257 Y N 1.530 121.750 120.300 -0.133 0.000 2.376 257 Y HA 0.386 4.936 4.550 0.000 0.000 0.340 257 Y C -0.019 175.824 175.900 -0.095 0.000 0.965 257 Y CA -0.814 57.213 58.100 -0.122 0.000 1.078 257 Y CB 1.966 40.324 38.460 -0.170 0.000 1.193 257 Y HN 0.418 nan 8.280 nan 0.000 0.452 258 Q N 3.587 123.413 119.800 0.042 0.000 2.314 258 Q HA 0.657 4.997 4.340 0.000 0.000 0.259 258 Q C -1.666 174.371 176.000 0.062 0.000 0.951 258 Q CA -0.092 55.723 55.803 0.020 0.000 0.909 258 Q CB 0.670 29.403 28.738 -0.009 0.000 1.236 258 Q HN 0.670 nan 8.270 nan 0.000 0.444 259 I N 2.644 123.245 120.570 0.052 0.000 2.647 259 I HA 0.588 4.759 4.170 0.000 0.000 0.295 259 I C -0.181 175.990 176.117 0.090 0.000 1.078 259 I CA -0.579 60.783 61.300 0.103 0.000 1.048 259 I CB 2.722 40.804 38.000 0.137 0.000 1.239 259 I HN 0.541 nan 8.210 nan 0.000 0.421 263 V N 0.720 120.637 119.914 0.004 0.000 2.932 263 V HA 0.847 4.967 4.120 0.000 0.000 0.307 263 V C -1.936 174.097 176.094 -0.101 0.000 1.147 263 V CA -0.689 61.613 62.300 0.003 0.000 0.951 263 V CB 2.006 33.857 31.823 0.046 0.000 1.031 263 V HN 1.051 nan 8.190 nan 0.000 0.426 264 K N 4.405 124.790 120.400 -0.026 0.000 2.443 264 K HA 0.527 4.847 4.320 0.000 0.000 0.252 264 K C -1.141 175.489 176.600 0.050 0.000 0.933 264 K CA -0.405 55.851 56.287 -0.051 0.000 0.792 264 K CB 1.802 34.289 32.500 -0.021 0.000 1.185 264 K HN 0.721 nan 8.250 nan 0.000 0.425 265 N N 3.355 122.095 118.700 0.066 0.000 2.722 265 N HA 0.073 4.813 4.740 0.000 0.000 0.242 265 N C -0.442 175.155 175.510 0.145 0.000 1.398 265 N CA -0.090 53.063 53.050 0.171 0.000 0.755 265 N CB 0.531 39.212 38.487 0.323 0.000 1.268 265 N HN 0.362 nan 8.380 nan 0.000 0.522 266 N N -0.034 118.714 118.700 0.080 0.000 2.417 266 N HA -0.127 4.613 4.740 0.000 0.000 0.187 266 N C 1.503 177.058 175.510 0.075 0.000 1.027 266 N CA 1.559 54.648 53.050 0.065 0.000 0.891 266 N CB 0.023 38.531 38.487 0.035 0.000 0.956 266 N HN 0.587 nan 8.380 nan 0.000 0.442 267 T N -3.071 111.533 114.554 0.084 0.000 3.081 267 T HA 0.135 4.485 4.350 0.000 0.000 0.255 267 T C 0.790 175.541 174.700 0.085 0.000 1.113 267 T CA -0.009 62.133 62.100 0.070 0.000 1.082 267 T CB 0.116 69.019 68.868 0.057 0.000 0.939 267 T HN -0.169 nan 8.240 nan 0.000 0.506 268 V N 3.365 123.357 119.914 0.130 0.000 2.293 268 V HA 0.415 4.535 4.120 0.000 0.000 0.275 268 V C 0.983 177.183 176.094 0.177 0.000 1.021 268 V CA -0.296 62.080 62.300 0.126 0.000 0.815 268 V CB 0.800 32.695 31.823 0.120 0.000 1.025 268 V HN 0.612 nan 8.190 nan 0.000 0.448 269 T N -0.501 114.123 114.554 0.115 0.000 3.174 269 T HA 0.205 4.555 4.350 0.000 0.000 0.269 269 T C 0.513 175.267 174.700 0.091 0.000 1.017 269 T CA 0.239 62.412 62.100 0.122 0.000 0.899 269 T CB 0.092 69.009 68.868 0.082 0.000 1.077 269 T HN 0.667 nan 8.240 nan 0.000 0.552 270 T N -2.334 112.254 114.554 0.057 0.000 2.910 270 T HA 0.764 5.114 4.350 0.000 0.000 0.287 270 T C 0.765 175.458 174.700 -0.011 0.000 1.050 270 T CA -0.176 61.939 62.100 0.026 0.000 1.011 270 T CB 1.326 70.201 68.868 0.010 0.000 1.195 270 T HN 1.101 nan 8.240 nan 0.000 0.540 271 G N 1.309 110.102 108.800 -0.011 0.000 2.598 271 G HA2 -0.120 3.840 3.960 0.000 0.000 0.244 271 G HA3 -0.120 3.840 3.960 0.000 0.000 0.244 271 G C -0.978 173.909 174.900 -0.021 0.000 1.302 271 G CA -0.350 44.728 45.100 -0.036 0.000 0.903 271 G HN 1.047 nan 8.290 nan 0.000 0.575 272 N N -0.673 117.998 118.700 -0.049 0.000 2.269 272 N HA 0.530 5.270 4.740 0.000 0.000 0.304 272 N C -1.279 174.199 175.510 -0.052 0.000 1.072 272 N CA -0.456 52.600 53.050 0.010 0.000 0.802 272 N CB 1.587 40.090 38.487 0.027 0.000 1.348 272 N HN 0.430 nan 8.380 nan 0.000 0.484 273 Y N 0.959 121.276 120.300 0.029 0.000 2.336 273 Y HA 0.346 4.897 4.550 0.000 0.000 0.335 273 Y C 0.330 176.248 175.900 0.030 0.000 1.046 273 Y CA -0.314 57.806 58.100 0.034 0.000 1.198 273 Y CB 0.866 39.353 38.460 0.044 0.000 1.182 273 Y HN 0.185 nan 8.280 nan 0.000 0.502 274 L N 5.876 127.173 121.223 0.122 0.000 2.287 274 L HA 0.501 4.842 4.340 0.000 0.000 0.287 274 L C -1.156 175.768 176.870 0.090 0.000 1.022 274 L CA -0.789 54.099 54.840 0.079 0.000 0.814 274 L CB 0.894 42.967 42.059 0.023 0.000 1.217 274 L HN 0.401 nan 8.230 nan 0.000 0.420 275 L N 4.091 125.365 121.223 0.086 0.000 2.362 275 L HA 0.668 5.008 4.340 0.000 0.000 0.271 275 L C -0.261 176.640 176.870 0.051 0.000 1.002 275 L CA -0.297 54.592 54.840 0.083 0.000 0.818 275 L CB 1.965 44.093 42.059 0.114 0.000 1.298 275 L HN 0.524 nan 8.230 nan 0.000 0.420 276 R N 1.337 121.851 120.500 0.024 0.000 2.626 276 R HA 0.865 5.206 4.340 0.000 0.000 0.274 276 R C -2.086 174.194 176.300 -0.033 0.000 1.031 276 R CA -0.536 55.561 56.100 -0.005 0.000 0.898 276 R CB 2.229 32.493 30.300 -0.060 0.000 1.222 276 R HN 0.433 nan 8.270 nan 0.000 0.455 277 V N 3.826 123.731 119.914 -0.014 0.000 2.656 277 V HA 0.526 4.646 4.120 0.000 0.000 0.307 277 V C -0.707 175.354 176.094 -0.055 0.000 1.051 277 V CA -0.814 61.409 62.300 -0.128 0.000 0.893 277 V CB 2.112 33.907 31.823 -0.046 0.000 0.999 277 V HN 0.738 nan 8.190 nan 0.000 0.426 278 K N 3.067 123.359 120.400 -0.181 0.000 2.385 278 K HA 0.696 5.016 4.320 0.000 0.000 0.248 278 K C -1.950 174.631 176.600 -0.030 0.000 0.955 278 K CA -0.978 55.231 56.287 -0.129 0.000 0.816 278 K CB 2.959 35.351 32.500 -0.181 0.000 1.250 278 K HN 0.629 nan 8.250 nan 0.000 0.434 279 Y N 0.343 120.574 120.300 -0.114 0.000 2.287 279 Y HA 0.303 4.853 4.550 0.000 0.000 0.321 279 Y C 0.129 175.983 175.900 -0.077 0.000 1.173 279 Y CA 0.573 58.624 58.100 -0.082 0.000 1.124 279 Y CB 1.059 39.506 38.460 -0.022 0.000 1.201 279 Y HN 0.926 nan 8.280 nan 0.000 0.421 280 G N 2.884 111.289 108.800 -0.659 0.000 2.583 280 G HA2 -0.380 3.581 3.960 0.000 0.000 0.292 280 G HA3 -0.380 3.581 3.960 0.000 0.000 0.292 280 G C 1.082 175.851 174.900 -0.220 0.000 1.203 280 G CA 0.803 45.652 45.100 -0.418 0.000 0.987 280 G HN 1.506 nan 8.290 nan 0.000 0.554 281 S N -0.477 115.140 115.700 -0.138 0.000 2.562 281 S HA 0.446 4.916 4.470 0.000 0.000 0.221 281 S C 1.066 175.579 174.600 -0.144 0.000 0.975 281 S CA 1.254 59.384 58.200 -0.117 0.000 0.918 281 S CB 0.139 63.293 63.200 -0.075 0.000 0.772 281 S HN 1.087 nan 8.310 nan 0.000 0.531 282 S N 3.223 118.829 115.700 -0.158 0.000 2.554 282 S HA 0.514 4.985 4.470 0.000 0.000 0.278 282 S C -0.599 173.669 174.600 -0.553 0.000 1.242 282 S CA -0.771 57.234 58.200 -0.325 0.000 1.051 282 S CB 0.937 63.997 63.200 -0.233 0.000 0.986 282 S HN 0.701 nan 8.310 nan 0.000 0.502 283 D N 0.640 120.573 120.400 -0.778 0.000 2.819 283 D HA 0.476 5.116 4.640 0.000 0.000 0.232 283 D C -1.448 174.309 176.300 -0.905 0.000 1.160 283 D CA -0.526 53.055 54.000 -0.698 0.000 0.858 283 D CB 0.802 41.405 40.800 -0.329 0.000 1.610 283 D HN 0.328 nan 8.370 nan 0.000 0.481 284 F N 0.313 120.237 119.950 -0.043 0.000 2.540 284 F HA 0.559 5.086 4.527 0.000 0.000 0.317 284 F C 0.363 176.147 175.800 -0.026 0.000 1.104 284 F CA -1.059 56.926 58.000 -0.025 0.000 0.913 284 F CB 2.244 41.234 39.000 -0.017 0.000 1.170 284 F HN 0.347 nan 8.300 nan 0.000 0.450 285 V N 0.637 120.631 119.914 0.134 0.000 3.141 285 V HA 0.967 5.087 4.120 0.000 0.000 0.312 285 V C -1.568 174.574 176.094 0.080 0.000 1.157 285 V CA -0.984 61.363 62.300 0.078 0.000 1.041 285 V CB 1.869 33.708 31.823 0.026 0.000 1.071 285 V HN 0.784 nan 8.190 nan 0.000 0.441 286 V N 0.569 120.523 119.914 0.066 0.000 3.167 286 V HA 0.899 5.020 4.120 0.000 0.000 0.293 286 V C -0.682 175.450 176.094 0.064 0.000 1.379 286 V CA 0.258 62.596 62.300 0.064 0.000 1.019 286 V CB 2.143 34.007 31.823 0.068 0.000 1.115 286 V HN 2.017 nan 8.190 nan 0.000 0.442 287 A N 3.787 126.643 122.820 0.061 0.000 2.343 287 A HA 0.812 5.133 4.320 0.000 0.000 0.316 287 A C -0.805 176.827 177.584 0.080 0.000 1.104 287 A CA -0.362 51.716 52.037 0.069 0.000 0.768 287 A CB 1.362 20.392 19.000 0.048 0.000 1.213 287 A HN 1.110 nan 8.150 nan 0.000 0.456 288 C N 3.568 122.937 119.300 0.116 0.000 2.356 288 C HA 0.497 4.958 4.460 0.000 0.000 0.324 288 C C -2.636 172.443 174.990 0.148 0.000 1.167 288 C CA -1.253 57.835 59.018 0.116 0.000 1.420 288 C CB 0.763 28.568 27.740 0.110 0.000 2.036 288 C HN 0.685 nan 8.230 nan 0.000 0.435 289 P HA 0.168 nan 4.420 nan 0.000 0.264 289 P C -0.141 177.242 177.300 0.137 0.000 1.193 289 P CA 0.764 63.924 63.100 0.101 0.000 0.763 289 P CB 0.502 32.240 31.700 0.064 0.000 0.810 290 A N 3.352 126.275 122.820 0.172 0.000 2.302 290 A HA 0.664 4.984 4.320 0.000 0.000 0.285 290 A C 0.293 177.950 177.584 0.123 0.000 1.105 290 A CA 0.175 52.341 52.037 0.216 0.000 0.816 290 A CB 0.251 19.428 19.000 0.295 0.000 1.067 290 A HN 0.589 nan 8.150 nan 0.000 0.489 291 S N -0.423 115.342 115.700 0.108 0.000 2.643 291 S HA 0.430 4.901 4.470 0.000 0.000 0.270 291 S C 0.645 175.284 174.600 0.065 0.000 1.166 291 S CA 0.296 58.538 58.200 0.070 0.000 0.815 291 S CB 0.858 64.088 63.200 0.050 0.000 1.139 291 S HN 1.101 nan 8.310 nan 0.000 0.472 292 S N -0.401 115.327 115.700 0.048 0.000 2.402 292 S HA 0.076 4.546 4.470 0.000 0.000 0.229 292 S C 1.467 176.085 174.600 0.031 0.000 1.021 292 S CA 1.136 59.360 58.200 0.041 0.000 0.974 292 S CB -0.867 62.352 63.200 0.032 0.000 0.800 292 S HN 0.567 nan 8.310 nan 0.000 0.484 293 L N 0.742 121.981 121.223 0.026 0.000 2.341 293 L HA 0.115 4.456 4.340 0.000 0.000 0.214 293 L C 0.872 177.748 176.870 0.011 0.000 1.115 293 L CA 1.041 55.891 54.840 0.017 0.000 0.820 293 L CB -0.060 42.009 42.059 0.015 0.000 0.944 293 L HN 0.407 nan 8.230 nan 0.000 0.452 294 T N -2.956 111.608 114.554 0.018 0.000 3.504 294 T HA 0.509 4.859 4.350 0.000 0.000 0.286 294 T C 0.118 174.817 174.700 -0.003 0.000 1.530 294 T CA -0.444 61.656 62.100 0.001 0.000 1.652 294 T CB 0.919 69.793 68.868 0.009 0.000 0.895 294 T HN 0.068 nan 8.240 nan 0.000 0.674 295 A N 1.398 124.209 122.820 -0.014 0.000 3.077 295 A HA 0.764 5.084 4.320 0.000 0.000 0.255 295 A C 1.146 178.565 177.584 -0.274 0.000 1.728 295 A CA 0.143 52.180 52.037 0.000 0.000 1.383 295 A CB -1.070 17.959 19.000 0.049 0.000 1.097 295 A HN 1.447 nan 8.150 nan 0.000 0.634 296 G N -1.287 107.152 108.800 -0.603 0.000 2.399 296 G HA2 0.609 4.570 3.960 0.000 0.000 0.256 296 G HA3 0.609 4.570 3.960 0.000 0.000 0.256 296 G C -0.316 174.186 174.900 -0.664 0.000 1.236 296 G CA 0.248 44.648 45.100 -1.168 0.000 0.914 296 G HN 1.480 nan 8.290 nan 0.000 0.482 297 G N -2.179 106.402 108.800 -0.365 0.000 2.600 297 G HA2 0.741 4.701 3.960 0.000 0.000 0.293 297 G HA3 0.741 4.701 3.960 0.000 0.000 0.293 297 G C -1.460 173.420 174.900 -0.033 0.000 1.408 297 G CA 0.523 45.561 45.100 -0.103 0.000 0.782 297 G HN 1.195 nan 8.290 nan 0.000 0.482 298 T N 0.026 114.589 114.554 0.015 0.000 2.956 298 T HA 0.635 4.986 4.350 0.000 0.000 0.312 298 T C -1.240 173.491 174.700 0.051 0.000 1.151 298 T CA -0.278 61.840 62.100 0.031 0.000 1.024 298 T CB 1.751 70.630 68.868 0.017 0.000 1.140 298 T HN 0.734 nan 8.240 nan 0.000 0.473 299 I N 1.627 122.236 120.570 0.064 0.000 2.571 299 I HA 0.632 4.802 4.170 0.000 0.000 0.289 299 I C -1.179 174.974 176.117 0.061 0.000 1.115 299 I CA -0.166 61.174 61.300 0.067 0.000 1.045 299 I CB 1.488 39.542 38.000 0.091 0.000 1.238 299 I HN 0.579 nan 8.210 nan 0.000 0.424 300 S N 7.286 123.006 115.700 0.033 0.000 2.526 300 S HA 0.819 5.289 4.470 0.000 0.000 0.293 300 S C -1.034 173.551 174.600 -0.025 0.000 1.092 300 S CA -0.572 57.638 58.200 0.016 0.000 0.980 300 S CB 2.010 65.217 63.200 0.011 0.000 1.048 300 S HN 0.472 nan 8.310 nan 0.000 0.483 301 L N 2.293 123.485 121.223 -0.052 0.000 2.466 301 L HA 0.610 4.951 4.340 0.000 0.000 0.258 301 L C -1.636 175.162 176.870 -0.120 0.000 0.973 301 L CA -0.837 53.919 54.840 -0.140 0.000 0.826 301 L CB 1.848 43.735 42.059 -0.288 0.000 1.372 301 L HN 0.450 nan 8.230 nan 0.000 0.409 302 L N 4.647 125.789 121.223 -0.135 0.000 2.345 302 L HA 0.696 5.036 4.340 0.000 0.000 0.274 302 L C -0.648 176.151 176.870 -0.118 0.000 0.999 302 L CA -0.165 54.624 54.840 -0.085 0.000 0.849 302 L CB 1.032 43.062 42.059 -0.049 0.000 1.220 302 L HN 0.504 nan 8.230 nan 0.000 0.422 303 I N 0.915 121.418 120.570 -0.111 0.000 3.002 303 I HA 0.537 4.707 4.170 0.000 0.000 0.310 303 I C -1.508 174.632 176.117 0.038 0.000 1.087 303 I CA -1.111 60.132 61.300 -0.096 0.000 1.017 303 I CB 2.012 39.858 38.000 -0.256 0.000 1.226 303 I HN 0.570 nan 8.210 nan 0.000 0.443 304 Y N 3.342 123.640 120.300 -0.004 0.000 2.320 304 Y HA 0.581 5.131 4.550 0.000 0.000 0.334 304 Y C -0.849 175.048 175.900 -0.006 0.000 1.055 304 Y CA -0.473 57.644 58.100 0.027 0.000 1.143 304 Y CB 1.250 39.734 38.460 0.038 0.000 1.193 304 Y HN 0.723 nan 8.280 nan 0.000 0.477 305 C N 6.472 125.318 119.300 -0.756 0.000 2.319 305 C HA 0.342 4.802 4.460 0.000 0.000 0.323 305 C C -0.350 174.282 174.990 -0.596 0.000 1.277 305 C CA -1.061 57.521 59.018 -0.728 0.000 1.517 305 C CB -0.052 26.995 27.740 -1.154 0.000 2.206 305 C HN 0.866 nan 8.230 nan 0.000 0.486 306 N N 1.911 120.568 118.700 -0.072 0.000 2.422 306 N HA 0.469 5.210 4.740 0.000 0.000 0.266 306 N C -0.858 174.750 175.510 0.163 0.000 1.007 306 N CA -0.129 52.976 53.050 0.091 0.000 0.941 306 N CB 0.968 39.606 38.487 0.252 0.000 1.115 306 N HN 0.428 nan 8.380 nan 0.000 0.492 307 V N 5.932 125.903 119.914 0.095 0.000 2.348 307 V HA 0.179 4.299 4.120 0.000 0.000 0.270 307 V C 1.356 177.496 176.094 0.077 0.000 1.037 307 V CA -0.407 61.955 62.300 0.104 0.000 0.872 307 V CB 0.831 32.695 31.823 0.068 0.000 1.002 307 V HN 0.724 nan 8.190 nan 0.000 0.464 308 L N 3.744 125.004 121.223 0.061 0.000 2.240 308 L HA 0.266 4.606 4.340 0.000 0.000 0.211 308 L C 1.726 178.613 176.870 0.028 0.000 1.106 308 L CA 1.107 55.970 54.840 0.037 0.000 0.793 308 L CB -0.239 41.828 42.059 0.015 0.000 0.927 308 L HN 0.969 nan 8.230 nan 0.000 0.446 309 G N 0.282 109.098 108.800 0.026 0.000 2.167 309 G HA2 -0.182 3.778 3.960 0.000 0.000 0.194 309 G HA3 -0.182 3.778 3.960 0.000 0.000 0.194 309 G C -0.173 174.733 174.900 0.010 0.000 1.027 309 G CA -0.206 44.907 45.100 0.021 0.000 0.717 309 G HN 0.065 nan 8.290 nan 0.000 0.501 310 V N 2.086 122.001 119.914 0.001 0.000 2.383 310 V HA 0.277 4.397 4.120 0.000 0.000 0.264 310 V C 1.858 177.942 176.094 -0.017 0.000 1.001 310 V CA -0.004 62.289 62.300 -0.010 0.000 0.828 310 V CB 0.925 32.735 31.823 -0.022 0.000 1.069 310 V HN 1.158 nan 8.190 nan 0.000 0.451 311 V N 1.781 121.692 119.914 -0.005 0.000 2.311 311 V HA -0.293 3.828 4.120 0.000 0.000 0.259 311 V C 1.900 177.984 176.094 -0.017 0.000 1.086 311 V CA 2.817 65.116 62.300 -0.002 0.000 1.078 311 V CB -0.883 30.943 31.823 0.005 0.000 0.668 311 V HN 0.685 nan 8.190 nan 0.000 0.452 312 S N -0.053 115.632 115.700 -0.025 0.000 2.561 312 S HA 0.308 4.779 4.470 0.000 0.000 0.225 312 S C 1.504 176.062 174.600 -0.069 0.000 0.977 312 S CA 1.381 59.559 58.200 -0.037 0.000 0.926 312 S CB -0.198 62.985 63.200 -0.029 0.000 0.769 312 S HN 0.668 nan 8.310 nan 0.000 0.533 313 L N 0.034 121.205 121.223 -0.086 0.000 2.547 313 L HA 0.213 4.554 4.340 0.000 0.000 0.218 313 L C -0.005 176.725 176.870 -0.233 0.000 1.048 313 L CA 0.260 55.010 54.840 -0.151 0.000 0.859 313 L CB -0.025 41.960 42.059 -0.124 0.000 1.128 313 L HN 0.012 nan 8.230 nan 0.000 0.483 314 D N 1.840 122.165 120.400 -0.125 0.000 2.801 314 D HA 0.176 4.816 4.640 0.000 0.000 0.232 314 D C -0.457 175.862 176.300 0.032 0.000 1.128 314 D CA 0.556 54.527 54.000 -0.048 0.000 1.003 314 D CB 0.864 41.694 40.800 0.052 0.000 1.110 314 D HN -0.141 nan 8.370 nan 0.000 0.477 315 V N 0.920 120.798 119.914 -0.059 0.000 2.808 315 V HA 0.338 4.458 4.120 0.000 0.000 0.308 315 V C -1.104 175.038 176.094 0.081 0.000 1.099 315 V CA -0.904 61.423 62.300 0.045 0.000 0.920 315 V CB 2.205 34.029 31.823 0.001 0.000 1.014 315 V HN 0.132 nan 8.190 nan 0.000 0.425 316 L N 6.608 127.921 121.223 0.149 0.000 2.319 316 L HA 0.507 4.848 4.340 0.000 0.000 0.280 316 L C 0.203 176.996 176.870 -0.129 0.000 1.099 316 L CA -0.103 54.752 54.840 0.026 0.000 0.828 316 L CB 0.855 42.936 42.059 0.037 0.000 1.150 316 L HN 0.590 nan 8.230 nan 0.000 0.442 317 K N 3.712 123.908 120.400 -0.340 0.000 2.164 317 K HA 0.664 4.985 4.320 0.000 0.000 0.258 317 K C -1.307 174.951 176.600 -0.569 0.000 0.951 317 K CA -0.541 55.591 56.287 -0.258 0.000 0.844 317 K CB 1.858 34.262 32.500 -0.159 0.000 1.099 317 K HN 0.166 nan 8.250 nan 0.000 0.435 318 F N -0.046 119.862 119.950 -0.070 0.000 2.576 318 F HA 0.523 5.050 4.527 0.000 0.000 0.313 318 F C 0.160 175.708 175.800 -0.420 0.000 1.078 318 F CA -0.754 57.178 58.000 -0.113 0.000 0.921 318 F CB 2.420 41.429 39.000 0.016 0.000 1.232 318 F HN 0.413 nan 8.300 nan 0.000 0.459 319 S N 2.269 117.770 115.700 -0.331 0.000 2.565 319 S HA 0.864 5.334 4.470 0.000 0.000 0.274 319 S C -2.004 172.382 174.600 -0.356 0.000 1.144 319 S CA -0.604 57.092 58.200 -0.840 0.000 0.849 319 S CB 1.155 64.020 63.200 -0.558 0.000 1.103 319 S HN 0.886 nan 8.310 nan 0.000 0.455 320 L N 1.007 122.064 121.223 -0.277 0.000 2.892 320 L HA 1.053 5.393 4.340 0.000 0.000 0.269 320 L C -0.522 176.399 176.870 0.086 0.000 1.058 320 L CA -0.656 54.208 54.840 0.040 0.000 0.923 320 L CB 0.943 43.126 42.059 0.207 0.000 1.518 320 L HN 1.403 nan 8.230 nan 0.000 0.402 321 C N -1.009 118.349 119.300 0.097 0.000 3.209 321 C HA 0.763 5.223 4.460 0.000 0.000 0.353 321 C C -1.527 173.427 174.990 -0.060 0.000 1.436 321 C CA -0.515 58.526 59.018 0.039 0.000 1.186 321 C CB 0.882 28.621 27.740 -0.002 0.000 1.550 321 C HN 1.275 nan 8.230 nan 0.000 0.435 322 N N 0.146 118.735 118.700 -0.185 0.000 2.321 322 N HA 0.531 5.271 4.740 0.000 0.000 0.299 322 N C 0.461 175.859 175.510 -0.187 0.000 1.048 322 N CA 0.065 52.886 53.050 -0.382 0.000 0.836 322 N CB 1.560 39.722 38.487 -0.542 0.000 1.269 322 N HN 0.812 nan 8.380 nan 0.000 0.486 323 D N 1.262 121.571 120.400 -0.152 0.000 2.363 323 D HA 0.070 4.710 4.640 0.000 0.000 0.220 323 D C 1.027 177.284 176.300 -0.072 0.000 0.994 323 D CA 0.455 54.404 54.000 -0.084 0.000 0.890 323 D CB -0.091 40.676 40.800 -0.056 0.000 0.906 323 D HN 0.603 nan 8.370 nan 0.000 0.530 324 G N -1.316 107.429 108.800 -0.093 0.000 3.342 324 G HA2 0.540 4.501 3.960 0.000 0.000 0.252 324 G HA3 0.540 4.501 3.960 0.000 0.000 0.252 324 G C 0.097 174.964 174.900 -0.056 0.000 1.011 324 G CA 0.167 45.230 45.100 -0.062 0.000 0.869 324 G HN 0.550 nan 8.290 nan 0.000 0.514 325 A N -0.591 122.184 122.820 -0.074 0.000 2.612 325 A HA 0.844 5.165 4.320 0.000 0.000 0.293 325 A C -0.457 177.104 177.584 -0.039 0.000 1.075 325 A CA -0.002 52.007 52.037 -0.046 0.000 0.680 325 A CB 0.736 19.713 19.000 -0.039 0.000 1.279 325 A HN 1.158 nan 8.150 nan 0.000 0.411 326 A N 0.453 123.271 122.820 -0.004 0.000 2.304 326 A HA 0.705 5.025 4.320 0.000 0.000 0.271 326 A C -0.466 177.148 177.584 0.050 0.000 1.091 326 A CA -0.188 51.862 52.037 0.021 0.000 0.812 326 A CB 0.056 19.076 19.000 0.034 0.000 1.056 326 A HN 0.940 nan 8.150 nan 0.000 0.489 327 L N 1.800 123.075 121.223 0.086 0.000 2.325 327 L HA 0.451 4.791 4.340 0.000 0.000 0.281 327 L C 0.538 177.577 176.870 0.282 0.000 1.004 327 L CA -0.130 54.814 54.840 0.174 0.000 0.823 327 L CB 1.967 44.122 42.059 0.160 0.000 1.236 327 L HN 0.846 nan 8.230 nan 0.000 0.415 328 S N -0.008 115.841 115.700 0.249 0.000 3.009 328 S HA 0.193 4.663 4.470 0.000 0.000 0.254 328 S C 0.190 174.810 174.600 0.034 0.000 1.004 328 S CA -0.502 57.803 58.200 0.175 0.000 1.119 328 S CB -0.083 63.166 63.200 0.083 0.000 1.075 328 S HN 0.658 nan 8.310 nan 0.000 0.618 329 N N 1.280 120.034 118.700 0.090 0.000 2.628 329 N HA 0.330 5.070 4.740 0.000 0.000 0.299 329 N C -1.142 174.378 175.510 0.017 0.000 1.834 329 N CA -0.538 52.499 53.050 -0.021 0.000 0.871 329 N CB 0.656 39.162 38.487 0.031 0.000 1.377 329 N HN 0.605 nan 8.380 nan 0.000 0.493 330 Y N -1.064 119.235 120.300 -0.001 0.000 2.487 330 Y HA 0.755 5.305 4.550 0.000 0.000 0.337 330 Y C -0.634 175.252 175.900 -0.024 0.000 1.076 330 Y CA -1.250 56.854 58.100 0.007 0.000 1.115 330 Y CB 1.098 39.581 38.460 0.039 0.000 1.235 330 Y HN -0.161 nan 8.280 nan 0.000 0.468 331 I N 4.571 125.232 120.570 0.151 0.000 2.439 331 I HA 0.405 4.575 4.170 0.000 0.000 0.285 331 I C -0.774 175.444 176.117 0.168 0.000 1.021 331 I CA -1.044 60.307 61.300 0.084 0.000 1.091 331 I CB 1.244 39.258 38.000 0.022 0.000 1.242 331 I HN 0.731 nan 8.210 nan 0.000 0.439 332 I N 6.344 127.041 120.570 0.212 0.000 2.509 332 I HA 0.394 4.564 4.170 0.000 0.000 0.293 332 I C -0.200 175.988 176.117 0.118 0.000 1.020 332 I CA -0.602 60.811 61.300 0.188 0.000 1.088 332 I CB 2.096 40.251 38.000 0.260 0.000 1.267 332 I HN 0.440 nan 8.210 nan 0.000 0.430 333 N N 7.061 125.799 118.700 0.063 0.000 2.314 333 N HA 0.616 5.356 4.740 0.000 0.000 0.294 333 N C -1.194 174.298 175.510 -0.030 0.000 1.029 333 N CA -0.414 52.645 53.050 0.016 0.000 0.845 333 N CB 2.932 41.427 38.487 0.013 0.000 1.321 333 N HN 0.400 nan 8.380 nan 0.000 0.481 334 I N 1.385 121.893 120.570 -0.104 0.000 2.478 334 I HA 0.272 4.442 4.170 0.000 0.000 0.287 334 I C -0.546 175.477 176.117 -0.157 0.000 1.042 334 I CA -0.335 60.837 61.300 -0.214 0.000 1.067 334 I CB 2.148 39.820 38.000 -0.546 0.000 1.233 334 I HN 0.213 nan 8.210 nan 0.000 0.431 335 T N 4.798 119.307 114.554 -0.074 0.000 2.886 335 T HA 0.791 5.142 4.350 0.000 0.000 0.292 335 T C -0.717 174.004 174.700 0.035 0.000 1.012 335 T CA -0.662 61.425 62.100 -0.023 0.000 0.982 335 T CB 2.001 70.867 68.868 -0.003 0.000 1.018 335 T HN 0.642 nan 8.240 nan 0.000 0.451 336 A N 1.859 124.714 122.820 0.058 0.000 2.422 336 A HA 0.960 5.280 4.320 0.000 0.000 0.302 336 A C -0.955 176.696 177.584 0.111 0.000 1.041 336 A CA -0.864 51.249 52.037 0.126 0.000 0.708 336 A CB 1.437 20.551 19.000 0.189 0.000 1.257 336 A HN 1.187 nan 8.150 nan 0.000 0.414 337 A N 1.717 124.599 122.820 0.102 0.000 2.455 337 A HA 0.691 5.012 4.320 0.000 0.000 0.300 337 A C -0.602 176.911 177.584 -0.117 0.000 1.040 337 A CA -0.603 51.443 52.037 0.015 0.000 0.697 337 A CB 1.151 20.141 19.000 -0.016 0.000 1.265 337 A HN 0.819 nan 8.150 nan 0.000 0.407 338 K N 2.857 123.086 120.400 -0.284 0.000 2.284 338 K HA 0.389 4.710 4.320 0.000 0.000 0.287 338 K C 0.499 176.877 176.600 -0.370 0.000 1.081 338 K CA -0.292 55.571 56.287 -0.707 0.000 0.910 338 K CB 0.109 32.200 32.500 -0.683 0.000 1.088 338 K HN 0.715 nan 8.250 nan 0.000 0.478 339 I N 0.494 120.871 120.570 -0.321 0.000 3.883 339 I HA 0.292 4.462 4.170 0.000 0.000 0.326 339 I C -0.095 175.936 176.117 -0.144 0.000 1.283 339 I CA -0.351 60.844 61.300 -0.174 0.000 1.161 339 I CB 0.124 38.056 38.000 -0.114 0.000 1.012 339 I HN 0.471 nan 8.210 nan 0.000 0.421 340 N N 0.000 118.589 118.700 -0.185 0.000 1.763 340 N HA 0.000 4.740 4.740 0.000 0.000 0.220 340 N CA 0.000 52.985 53.050 -0.108 0.000 0.885 340 N CB 0.000 38.458 38.487 -0.048 0.000 1.341 340 N HN 0.000 nan 8.380 nan 0.000 0.667