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 3f9y_1_A DATA FIRST_RESID 194 DATA SEQUENCE SKAELQSEER KRIDELIESG KEEGMKIDLI DGKGRGVIAT KQFSRGDFVV DATA SEQUENCE EYHGDLIEIT DAKKREALYA QDPSTGCYMY YFQYLSKTYC VDATRETNRL DATA SEQUENCE GRLINHSKCG NCQTKLHDID GVPHLILIAS RDIAAGEELL FDYGDRSKAS DATA SEQUENCE IEAHPWLKH 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 194 S HA 0.000 nan 4.470 nan 0.000 0.327 194 S C 0.000 174.606 174.600 0.010 0.000 1.055 194 S CA 0.000 58.205 58.200 0.008 0.000 1.107 194 S CB 0.000 63.204 63.200 0.007 0.000 0.593 195 K N 1.986 122.393 120.400 0.011 0.000 2.113 195 K HA -0.023 4.301 4.320 0.007 0.000 0.208 195 K C 2.059 178.668 176.600 0.014 0.000 1.047 195 K CA 2.415 58.711 56.287 0.014 0.000 0.928 195 K CB -0.857 31.651 32.500 0.014 0.000 0.716 195 K HN 0.818 nan 8.250 nan 0.000 0.446 196 A N 1.137 123.965 122.820 0.012 0.000 1.841 196 A HA -0.220 4.104 4.320 0.007 0.000 0.216 196 A C 2.043 179.634 177.584 0.012 0.000 1.199 196 A CA 1.965 54.009 52.037 0.012 0.000 0.621 196 A CB -0.785 18.220 19.000 0.010 0.000 0.835 196 A HN 0.520 nan 8.150 nan 0.000 0.445 197 E N -0.321 119.885 120.200 0.009 0.000 2.085 197 E HA -0.183 4.171 4.350 0.007 0.000 0.194 197 E C 2.034 178.639 176.600 0.009 0.000 0.994 197 E CA 1.262 57.667 56.400 0.008 0.000 0.801 197 E CB -0.346 29.358 29.700 0.006 0.000 0.743 197 E HN 0.627 nan 8.360 nan 0.000 0.453 198 L N 0.577 121.807 121.223 0.011 0.000 2.056 198 L HA -0.219 4.126 4.340 0.007 0.000 0.207 198 L C 2.690 179.571 176.870 0.018 0.000 1.078 198 L CA 1.164 56.012 54.840 0.013 0.000 0.749 198 L CB -0.302 41.765 42.059 0.014 0.000 0.901 198 L HN 0.129 nan 8.230 nan 0.000 0.433 199 Q N -0.441 119.371 119.800 0.021 0.000 2.084 199 Q HA -0.177 4.167 4.340 0.007 0.000 0.202 199 Q C 2.375 178.392 176.000 0.028 0.000 0.978 199 Q CA 1.986 57.805 55.803 0.028 0.000 0.844 199 Q CB 0.098 28.852 28.738 0.027 0.000 0.898 199 Q HN 0.498 nan 8.270 nan 0.000 0.426 200 S N 0.864 116.576 115.700 0.020 0.000 2.348 200 S HA -0.171 4.303 4.470 0.007 0.000 0.221 200 S C 1.628 176.235 174.600 0.012 0.000 1.033 200 S CA 1.187 59.396 58.200 0.016 0.000 1.010 200 S CB -0.341 62.865 63.200 0.010 0.000 0.891 200 S HN 0.377 nan 8.310 nan 0.000 0.442 201 E N 1.224 121.428 120.200 0.008 0.000 2.070 201 E HA -0.229 4.125 4.350 0.007 0.000 0.197 201 E C 2.179 178.779 176.600 0.000 0.000 1.004 201 E CA 1.458 57.858 56.400 0.001 0.000 0.805 201 E CB -0.368 29.333 29.700 0.002 0.000 0.744 201 E HN 0.590 nan 8.360 nan 0.000 0.451 202 E N 1.484 121.690 120.200 0.011 0.000 2.077 202 E HA -0.203 4.152 4.350 0.007 0.000 0.193 202 E C 2.127 178.734 176.600 0.012 0.000 0.989 202 E CA 1.528 57.936 56.400 0.013 0.000 0.800 202 E CB -0.165 29.552 29.700 0.028 0.000 0.746 202 E HN 0.158 nan 8.360 nan 0.000 0.452 203 R N -0.203 120.320 120.500 0.037 0.000 2.092 203 R HA -0.107 4.237 4.340 0.007 0.000 0.231 203 R C 1.686 177.996 176.300 0.017 0.000 1.119 203 R CA 1.432 57.575 56.100 0.072 0.000 0.970 203 R CB 0.016 30.367 30.300 0.085 0.000 0.864 203 R HN -0.026 nan 8.270 nan 0.000 0.440 204 K N 0.651 121.047 120.400 -0.007 0.000 2.097 204 K HA -0.072 4.252 4.320 0.007 0.000 0.205 204 K C 2.110 178.669 176.600 -0.069 0.000 1.050 204 K CA 1.202 57.470 56.287 -0.032 0.000 0.938 204 K CB -0.325 32.160 32.500 -0.024 0.000 0.718 204 K HN 0.281 nan 8.250 nan 0.000 0.442 205 R N 0.484 120.942 120.500 -0.071 0.000 2.070 205 R HA 0.007 4.351 4.340 0.007 0.000 0.233 205 R C 2.506 178.685 176.300 -0.203 0.000 1.137 205 R CA 1.337 57.372 56.100 -0.107 0.000 0.945 205 R CB -0.452 29.807 30.300 -0.069 0.000 0.845 205 R HN 0.141 nan 8.270 nan 0.000 0.430 206 I N 0.940 121.385 120.570 -0.209 0.000 2.142 206 I HA -0.273 3.901 4.170 0.007 0.000 0.240 206 I C 1.602 177.474 176.117 -0.408 0.000 1.078 206 I CA 1.357 62.432 61.300 -0.374 0.000 1.343 206 I CB -0.371 37.381 38.000 -0.414 0.000 1.046 206 I HN 0.115 nan 8.210 nan 0.000 0.405 207 D N 0.451 120.722 120.400 -0.214 0.000 2.144 207 D HA -0.229 4.415 4.640 0.007 0.000 0.199 207 D C 1.972 178.159 176.300 -0.187 0.000 0.984 207 D CA 1.113 55.025 54.000 -0.147 0.000 0.834 207 D CB -0.228 40.552 40.800 -0.033 0.000 0.955 207 D HN 0.350 nan 8.370 nan 0.000 0.465 208 E N 0.183 120.271 120.200 -0.186 0.000 2.118 208 E HA -0.131 4.223 4.350 0.007 0.000 0.195 208 E C 1.995 178.459 176.600 -0.228 0.000 0.992 208 E CA 0.818 57.115 56.400 -0.170 0.000 0.804 208 E CB -0.158 29.459 29.700 -0.140 0.000 0.741 208 E HN 0.245 nan 8.360 nan 0.000 0.458 209 L N -0.034 120.960 121.223 -0.382 0.000 2.095 209 L HA -0.044 4.300 4.340 0.007 0.000 0.204 209 L C 2.420 179.026 176.870 -0.440 0.000 1.080 209 L CA 0.604 55.130 54.840 -0.523 0.000 0.759 209 L CB -0.273 41.154 42.059 -1.053 0.000 0.914 209 L HN 0.217 nan 8.230 nan 0.000 0.439 210 I N -0.014 120.296 120.570 -0.434 0.000 2.099 210 I HA -0.324 3.850 4.170 0.007 0.000 0.239 210 I C 2.482 178.531 176.117 -0.114 0.000 1.066 210 I CA 1.596 62.772 61.300 -0.206 0.000 1.324 210 I CB -0.289 37.551 38.000 -0.267 0.000 1.037 210 I HN 0.282 nan 8.210 nan 0.000 0.401 211 E N 0.538 120.659 120.200 -0.131 0.000 2.058 211 E HA -0.229 4.125 4.350 0.007 0.000 0.194 211 E C 2.253 178.816 176.600 -0.061 0.000 0.997 211 E CA 1.873 58.230 56.400 -0.072 0.000 0.801 211 E CB -0.159 29.499 29.700 -0.070 0.000 0.746 211 E HN 0.551 nan 8.360 nan 0.000 0.450 212 S N -0.323 115.324 115.700 -0.087 0.000 2.423 212 S HA -0.053 4.421 4.470 0.007 0.000 0.231 212 S C 1.844 176.408 174.600 -0.060 0.000 1.014 212 S CA 0.814 58.972 58.200 -0.069 0.000 0.965 212 S CB -0.316 62.838 63.200 -0.076 0.000 0.785 212 S HN 0.429 nan 8.310 nan 0.000 0.495 213 G N 1.288 110.051 108.800 -0.062 0.000 2.187 213 G HA2 -0.354 3.610 3.960 0.007 0.000 0.261 213 G HA3 -0.354 3.610 3.960 0.007 0.000 0.261 213 G C -0.021 174.859 174.900 -0.033 0.000 1.000 213 G CA 0.580 45.644 45.100 -0.059 0.000 0.718 213 G HN 0.796 nan 8.290 nan 0.000 0.519 214 K N 0.736 121.122 120.400 -0.023 0.000 2.416 214 K HA 0.328 4.652 4.320 0.007 0.000 0.283 214 K C 0.381 177.024 176.600 0.071 0.000 1.037 214 K CA 0.271 56.561 56.287 0.004 0.000 0.995 214 K CB 0.116 32.607 32.500 -0.014 0.000 0.938 214 K HN 0.385 nan 8.250 nan 0.000 0.475 215 E N 4.119 124.362 120.200 0.070 0.000 3.896 215 E HA 0.069 4.423 4.350 0.007 0.000 0.217 215 E C -1.031 175.634 176.600 0.109 0.000 1.150 215 E CA -0.208 56.258 56.400 0.109 0.000 1.338 215 E CB 0.898 30.638 29.700 0.065 0.000 1.242 215 E HN 0.584 nan 8.360 nan 0.000 0.435 216 E N -0.328 119.944 120.200 0.120 0.000 2.349 216 E HA 0.327 4.681 4.350 0.007 0.000 0.262 216 E C 0.902 177.592 176.600 0.150 0.000 1.088 216 E CA 0.118 56.574 56.400 0.093 0.000 0.899 216 E CB 1.030 30.759 29.700 0.047 0.000 1.044 216 E HN 0.483 nan 8.360 nan 0.000 0.420 217 G N 1.410 110.268 108.800 0.097 0.000 2.141 217 G HA2 -0.272 3.692 3.960 0.007 0.000 0.242 217 G HA3 -0.272 3.692 3.960 0.007 0.000 0.242 217 G C -0.055 174.991 174.900 0.244 0.000 0.982 217 G CA 0.247 45.418 45.100 0.119 0.000 0.662 217 G HN 0.337 nan 8.290 nan 0.000 0.527 218 M N -0.621 119.081 119.600 0.170 0.000 2.531 218 M HA 0.615 5.099 4.480 0.007 0.000 0.286 218 M C -0.337 176.010 176.300 0.079 0.000 1.232 218 M CA -0.856 54.526 55.300 0.136 0.000 0.877 218 M CB 2.734 35.404 32.600 0.117 0.000 1.726 218 M HN 0.308 nan 8.290 nan 0.000 0.463 219 K N 1.170 121.608 120.400 0.062 0.000 2.536 219 K HA 0.715 5.039 4.320 0.007 0.000 0.269 219 K C -1.662 174.959 176.600 0.035 0.000 0.965 219 K CA -0.828 55.484 56.287 0.041 0.000 0.860 219 K CB 1.881 34.402 32.500 0.035 0.000 1.423 219 K HN 0.660 nan 8.250 nan 0.000 0.438 220 I N 1.790 122.375 120.570 0.026 0.000 2.474 220 I HA 0.176 4.350 4.170 0.007 0.000 0.287 220 I C -0.304 175.824 176.117 0.018 0.000 1.048 220 I CA -0.006 61.307 61.300 0.023 0.000 1.383 220 I CB 0.975 38.986 38.000 0.019 0.000 1.412 220 I HN 0.683 nan 8.210 nan 0.000 0.531 221 D N 5.207 125.616 120.400 0.015 0.000 2.531 221 D HA 0.540 5.185 4.640 0.007 0.000 0.244 221 D C -1.072 175.229 176.300 0.002 0.000 1.090 221 D CA -0.499 53.506 54.000 0.008 0.000 0.989 221 D CB 1.799 42.603 40.800 0.007 0.000 1.433 221 D HN 0.213 nan 8.370 nan 0.000 0.492 222 L N 1.665 122.887 121.223 -0.002 0.000 2.289 222 L HA 0.446 4.790 4.340 0.007 0.000 0.285 222 L C -0.438 176.422 176.870 -0.016 0.000 1.049 222 L CA -0.635 54.200 54.840 -0.008 0.000 0.804 222 L CB 1.056 43.111 42.059 -0.006 0.000 1.195 222 L HN 0.268 nan 8.230 nan 0.000 0.428 223 I N 2.190 122.743 120.570 -0.027 0.000 2.389 223 I HA 0.185 4.359 4.170 0.007 0.000 0.288 223 I C -0.168 175.922 176.117 -0.045 0.000 0.999 223 I CA -0.667 60.610 61.300 -0.038 0.000 1.129 223 I CB 1.490 39.458 38.000 -0.053 0.000 1.288 223 I HN 0.504 nan 8.210 nan 0.000 0.444 224 D N 4.800 125.178 120.400 -0.037 0.000 2.472 224 D HA 0.260 4.905 4.640 0.007 0.000 0.248 224 D C 1.324 177.595 176.300 -0.048 0.000 1.174 224 D CA 1.779 55.758 54.000 -0.035 0.000 0.883 224 D CB 0.641 41.425 40.800 -0.026 0.000 1.149 224 D HN 0.904 nan 8.370 nan 0.000 0.488 225 G N 3.940 112.711 108.800 -0.048 0.000 2.179 225 G HA2 -0.331 3.633 3.960 0.007 0.000 0.260 225 G HA3 -0.331 3.633 3.960 0.007 0.000 0.260 225 G C 1.065 175.892 174.900 -0.121 0.000 0.977 225 G CA 0.703 45.768 45.100 -0.059 0.000 0.641 225 G HN 0.581 nan 8.290 nan 0.000 0.533 226 K N -0.341 119.978 120.400 -0.135 0.000 2.435 226 K HA 0.475 4.799 4.320 0.007 0.000 0.199 226 K C 1.595 178.104 176.600 -0.151 0.000 1.153 226 K CA 0.605 56.765 56.287 -0.212 0.000 0.974 226 K CB 1.210 33.580 32.500 -0.217 0.000 0.997 226 K HN 1.370 nan 8.250 nan 0.000 0.547 227 G N 2.218 110.967 108.800 -0.085 0.000 2.503 227 G HA2 -0.268 3.696 3.960 0.007 0.000 0.235 227 G HA3 -0.268 3.696 3.960 0.007 0.000 0.235 227 G C -0.882 173.999 174.900 -0.031 0.000 1.179 227 G CA -0.560 44.513 45.100 -0.046 0.000 0.944 227 G HN 0.169 nan 8.290 nan 0.000 0.580 228 R N 0.582 121.077 120.500 -0.008 0.000 2.582 228 R HA 0.550 4.894 4.340 0.007 0.000 0.271 228 R C 0.676 176.977 176.300 0.002 0.000 1.078 228 R CA 0.509 56.613 56.100 0.006 0.000 1.127 228 R CB 0.922 31.241 30.300 0.031 0.000 1.038 228 R HN 1.179 nan 8.270 nan 0.000 0.500 229 G N -0.094 108.711 108.800 0.008 0.000 2.687 229 G HA2 0.493 4.457 3.960 0.007 0.000 0.291 229 G HA3 0.493 4.457 3.960 0.007 0.000 0.291 229 G C -1.623 173.294 174.900 0.028 0.000 1.420 229 G CA -0.541 44.568 45.100 0.016 0.000 0.796 229 G HN 0.347 nan 8.290 nan 0.000 0.485 230 V N 1.185 121.121 119.914 0.037 0.000 2.448 230 V HA 0.487 4.612 4.120 0.007 0.000 0.295 230 V C -0.478 175.635 176.094 0.032 0.000 1.025 230 V CA -0.786 61.538 62.300 0.039 0.000 0.859 230 V CB 1.456 33.309 31.823 0.050 0.000 0.988 230 V HN 0.532 nan 8.190 nan 0.000 0.431 231 I N 3.429 124.021 120.570 0.037 0.000 2.392 231 I HA 0.562 4.736 4.170 0.007 0.000 0.295 231 I C 0.696 176.857 176.117 0.073 0.000 0.985 231 I CA -0.485 60.840 61.300 0.042 0.000 1.221 231 I CB 1.701 39.722 38.000 0.034 0.000 1.366 231 I HN 0.710 nan 8.210 nan 0.000 0.467 232 A N 3.950 126.827 122.820 0.096 0.000 2.450 232 A HA 0.399 4.724 4.320 0.007 0.000 0.255 232 A C 1.007 178.678 177.584 0.145 0.000 1.096 232 A CA -0.019 52.135 52.037 0.195 0.000 0.778 232 A CB -0.042 19.119 19.000 0.268 0.000 1.031 232 A HN 0.876 nan 8.150 nan 0.000 0.494 233 T N -1.042 113.598 114.554 0.142 0.000 3.069 233 T HA 0.277 4.631 4.350 0.007 0.000 0.252 233 T C 0.336 175.051 174.700 0.024 0.000 1.053 233 T CA 0.340 62.480 62.100 0.067 0.000 0.964 233 T CB -0.497 68.401 68.868 0.049 0.000 1.005 233 T HN 0.858 nan 8.240 nan 0.000 0.532 234 K N -0.300 120.106 120.400 0.009 0.000 2.495 234 K HA 0.477 4.801 4.320 0.007 0.000 0.268 234 K C -1.056 175.481 176.600 -0.105 0.000 1.008 234 K CA -1.102 55.123 56.287 -0.102 0.000 0.882 234 K CB 1.181 33.544 32.500 -0.228 0.000 1.443 234 K HN -0.214 nan 8.250 nan 0.000 0.447 235 Q N 1.047 120.771 119.800 -0.126 0.000 2.337 235 Q HA 0.211 4.555 4.340 0.007 0.000 0.270 235 Q C -1.166 174.689 176.000 -0.241 0.000 1.002 235 Q CA 0.449 56.211 55.803 -0.069 0.000 0.888 235 Q CB 0.371 29.083 28.738 -0.043 0.000 1.222 235 Q HN 0.454 nan 8.270 nan 0.000 0.400 236 F N 0.098 120.055 119.950 0.011 0.000 2.480 236 F HA 0.288 4.819 4.527 0.007 0.000 0.329 236 F C 0.623 176.430 175.800 0.012 0.000 1.091 236 F CA -0.623 57.385 58.000 0.013 0.000 0.972 236 F CB 1.741 40.747 39.000 0.010 0.000 1.150 236 F HN 0.261 nan 8.300 nan 0.000 0.467 237 S N 1.647 117.453 115.700 0.176 0.000 2.616 237 S HA 0.355 4.829 4.470 0.007 0.000 0.277 237 S C -0.072 174.595 174.600 0.111 0.000 1.234 237 S CA -0.874 57.392 58.200 0.110 0.000 1.028 237 S CB 1.098 64.337 63.200 0.065 0.000 0.988 237 S HN 0.579 nan 8.310 nan 0.000 0.522 238 R N 0.612 121.157 120.500 0.075 0.000 2.494 238 R HA 0.174 4.519 4.340 0.007 0.000 0.291 238 R C 1.278 177.612 176.300 0.056 0.000 0.953 238 R CA 1.445 57.579 56.100 0.057 0.000 1.098 238 R CB -0.568 29.757 30.300 0.041 0.000 0.911 238 R HN 1.036 nan 8.270 nan 0.000 0.407 239 G N 3.041 111.870 108.800 0.048 0.000 2.217 239 G HA2 -0.243 3.721 3.960 0.007 0.000 0.246 239 G HA3 -0.243 3.721 3.960 0.007 0.000 0.246 239 G C -0.327 174.612 174.900 0.066 0.000 0.990 239 G CA 0.211 45.339 45.100 0.046 0.000 0.627 239 G HN 0.685 nan 8.290 nan 0.000 0.522 240 D N 0.106 120.567 120.400 0.101 0.000 2.414 240 D HA 0.370 5.014 4.640 0.007 0.000 0.242 240 D C 0.605 176.996 176.300 0.152 0.000 1.129 240 D CA -0.360 53.739 54.000 0.166 0.000 0.885 240 D CB 0.315 41.279 40.800 0.274 0.000 1.198 240 D HN 0.183 nan 8.370 nan 0.000 0.437 241 F N 2.523 122.494 119.950 0.035 0.000 2.593 241 F HA -0.073 4.458 4.527 0.007 0.000 0.393 241 F C 0.914 176.750 175.800 0.059 0.000 1.037 241 F CA 0.151 58.152 58.000 0.002 0.000 1.195 241 F CB 0.434 39.419 39.000 -0.026 0.000 1.034 241 F HN 0.093 nan 8.300 nan 0.000 0.552 242 V N 5.947 125.493 119.914 -0.614 0.000 2.484 242 V HA 0.202 4.326 4.120 0.007 0.000 0.236 242 V C 0.101 175.860 176.094 -0.559 0.000 1.062 242 V CA 0.789 62.765 62.300 -0.539 0.000 1.081 242 V CB 0.543 31.967 31.823 -0.665 0.000 0.751 242 V HN 0.611 nan 8.190 nan 0.000 0.484 243 V N -0.542 118.812 119.914 -0.934 0.000 3.108 243 V HA 0.345 4.469 4.120 0.007 0.000 0.287 243 V C -1.363 174.440 176.094 -0.486 0.000 1.436 243 V CA -0.794 61.202 62.300 -0.506 0.000 1.001 243 V CB 2.186 33.902 31.823 -0.179 0.000 1.141 243 V HN 0.517 nan 8.190 nan 0.000 0.443 244 E N 2.805 122.987 120.200 -0.030 0.000 2.366 244 E HA 0.212 4.566 4.350 0.007 0.000 0.266 244 E C -1.406 175.230 176.600 0.060 0.000 1.051 244 E CA -0.442 56.002 56.400 0.072 0.000 0.884 244 E CB 0.871 30.737 29.700 0.277 0.000 1.006 244 E HN 0.656 nan 8.360 nan 0.000 0.417 245 Y N 5.242 125.509 120.300 -0.056 0.000 2.627 245 Y HA 0.062 4.616 4.550 0.007 0.000 0.347 245 Y C -0.636 175.294 175.900 0.049 0.000 1.099 245 Y CA -0.132 57.963 58.100 -0.009 0.000 1.408 245 Y CB -0.127 38.290 38.460 -0.072 0.000 1.247 245 Y HN 0.449 nan 8.280 nan 0.000 0.506 246 H N 4.297 123.238 119.070 -0.215 0.000 2.467 246 H HA 0.665 5.225 4.556 0.006 0.000 0.326 246 H C -0.158 175.073 175.328 -0.163 0.000 1.094 246 H CA 0.356 56.344 56.048 -0.100 0.000 1.253 246 H CB 1.430 31.160 29.762 -0.053 0.000 1.439 246 H HN 0.877 nan 8.280 nan 0.000 0.479 247 G N 3.354 111.979 108.800 -0.292 0.000 2.435 247 G HA2 0.023 3.987 3.960 0.007 0.000 0.296 247 G HA3 0.023 3.987 3.960 0.007 0.000 0.296 247 G C -1.491 173.316 174.900 -0.155 0.000 1.240 247 G CA -0.718 44.312 45.100 -0.118 0.000 0.872 247 G HN 0.487 nan 8.290 nan 0.000 0.480 248 D N 0.871 121.246 120.400 -0.043 0.000 2.316 248 D HA 0.419 5.063 4.640 0.007 0.000 0.245 248 D C -0.052 176.237 176.300 -0.019 0.000 1.171 248 D CA -0.134 53.846 54.000 -0.032 0.000 0.856 248 D CB 1.830 42.639 40.800 0.015 0.000 1.090 248 D HN 0.307 nan 8.370 nan 0.000 0.476 249 L N 4.857 126.047 121.223 -0.054 0.000 2.369 249 L HA 0.326 4.670 4.340 0.007 0.000 0.279 249 L C -0.311 176.563 176.870 0.006 0.000 1.108 249 L CA 0.065 54.889 54.840 -0.027 0.000 0.852 249 L CB -0.209 41.785 42.059 -0.108 0.000 1.169 249 L HN 0.350 nan 8.230 nan 0.000 0.452 250 I N 1.252 121.852 120.570 0.051 0.000 3.042 250 I HA 0.768 4.942 4.170 0.007 0.000 0.310 250 I C -0.749 175.459 176.117 0.151 0.000 1.117 250 I CA -0.947 60.396 61.300 0.072 0.000 1.003 250 I CB 2.147 40.170 38.000 0.038 0.000 1.228 250 I HN 0.588 nan 8.210 nan 0.000 0.443 251 E N 2.682 122.964 120.200 0.137 0.000 2.446 251 E HA 0.380 4.734 4.350 0.007 0.000 0.251 251 E C 0.640 177.228 176.600 -0.019 0.000 1.087 251 E CA -0.636 55.803 56.400 0.066 0.000 0.937 251 E CB 1.335 31.078 29.700 0.072 0.000 1.254 251 E HN 0.747 nan 8.360 nan 0.000 0.479 252 I N -0.221 120.295 120.570 -0.090 0.000 2.286 252 I HA -0.257 3.917 4.170 0.007 0.000 0.248 252 I C 1.229 177.348 176.117 0.003 0.000 1.115 252 I CA 1.627 62.907 61.300 -0.033 0.000 1.392 252 I CB -0.051 37.900 38.000 -0.081 0.000 1.065 252 I HN 0.615 nan 8.210 nan 0.000 0.418 253 T N -0.136 114.411 114.554 -0.013 0.000 2.737 253 T HA -0.213 4.142 4.350 0.007 0.000 0.265 253 T C 1.514 176.215 174.700 0.001 0.000 1.038 253 T CA 1.782 63.878 62.100 -0.006 0.000 1.144 253 T CB -0.335 68.527 68.868 -0.010 0.000 0.866 253 T HN 0.402 nan 8.240 nan 0.000 0.434 254 D N 1.105 121.508 120.400 0.006 0.000 2.117 254 D HA -0.003 4.641 4.640 0.007 0.000 0.197 254 D C 2.265 178.568 176.300 0.006 0.000 0.987 254 D CA 1.165 55.166 54.000 0.002 0.000 0.829 254 D CB -0.376 40.430 40.800 0.010 0.000 0.961 254 D HN 0.316 nan 8.370 nan 0.000 0.460 255 A N 0.606 123.448 122.820 0.036 0.000 1.917 255 A HA -0.254 4.070 4.320 0.007 0.000 0.219 255 A C 2.127 179.768 177.584 0.094 0.000 1.182 255 A CA 1.837 53.922 52.037 0.081 0.000 0.633 255 A CB -0.519 18.575 19.000 0.157 0.000 0.819 255 A HN 0.239 nan 8.150 nan 0.000 0.448 256 K N -0.546 119.896 120.400 0.070 0.000 2.057 256 K HA -0.148 4.176 4.320 0.007 0.000 0.207 256 K C 2.242 178.837 176.600 -0.008 0.000 1.049 256 K CA 1.497 57.807 56.287 0.037 0.000 0.931 256 K CB -0.180 32.329 32.500 0.015 0.000 0.714 256 K HN 0.463 nan 8.250 nan 0.000 0.440 257 K N 1.222 121.604 120.400 -0.029 0.000 2.032 257 K HA -0.180 4.145 4.320 0.007 0.000 0.209 257 K C 2.171 178.691 176.600 -0.134 0.000 1.048 257 K CA 1.476 57.725 56.287 -0.062 0.000 0.927 257 K CB 0.038 32.506 32.500 -0.053 0.000 0.712 257 K HN 0.072 nan 8.250 nan 0.000 0.441 258 R N 0.253 120.643 120.500 -0.183 0.000 2.075 258 R HA -0.082 4.262 4.340 0.007 0.000 0.232 258 R C 2.258 178.201 176.300 -0.593 0.000 1.126 258 R CA 1.170 56.991 56.100 -0.464 0.000 0.963 258 R CB -0.090 29.970 30.300 -0.401 0.000 0.858 258 R HN 0.257 nan 8.270 nan 0.000 0.435 259 E N 0.644 120.741 120.200 -0.172 0.000 2.085 259 E HA -0.183 4.171 4.350 0.007 0.000 0.194 259 E C 2.026 178.636 176.600 0.017 0.000 0.994 259 E CA 1.328 57.753 56.400 0.041 0.000 0.801 259 E CB -0.157 29.617 29.700 0.124 0.000 0.743 259 E HN 0.331 nan 8.360 nan 0.000 0.453 260 A N 1.209 124.010 122.820 -0.032 0.000 1.940 260 A HA -0.164 4.160 4.320 0.007 0.000 0.219 260 A C 2.346 179.920 177.584 -0.017 0.000 1.176 260 A CA 1.146 53.175 52.037 -0.014 0.000 0.631 260 A CB -0.634 18.352 19.000 -0.023 0.000 0.814 260 A HN 0.151 nan 8.150 nan 0.000 0.446 261 L N -2.132 119.037 121.223 -0.090 0.000 2.044 261 L HA -0.150 4.194 4.340 0.007 0.000 0.205 261 L C 2.584 179.491 176.870 0.062 0.000 1.075 261 L CA 1.134 55.934 54.840 -0.067 0.000 0.747 261 L CB -0.709 41.247 42.059 -0.171 0.000 0.903 261 L HN 0.403 nan 8.230 nan 0.000 0.435 262 Y N 0.265 120.600 120.300 0.059 0.000 2.224 262 Y HA -0.194 4.361 4.550 0.008 0.000 0.289 262 Y C 2.661 178.601 175.900 0.068 0.000 1.146 262 Y CA 0.596 58.738 58.100 0.071 0.000 1.182 262 Y CB -1.253 37.260 38.460 0.089 0.000 0.983 262 Y HN 0.127 nan 8.280 nan 0.000 0.524 263 A N -0.085 122.865 122.820 0.215 0.000 2.070 263 A HA -0.214 4.111 4.320 0.007 0.000 0.220 263 A C 1.969 179.618 177.584 0.108 0.000 1.159 263 A CA 1.386 53.508 52.037 0.143 0.000 0.656 263 A CB -0.666 18.397 19.000 0.104 0.000 0.800 263 A HN 0.577 nan 8.150 nan 0.000 0.453 264 Q N -0.864 118.996 119.800 0.100 0.000 2.482 264 Q HA -0.000 4.344 4.340 0.007 0.000 0.209 264 Q C -0.535 175.514 176.000 0.081 0.000 0.961 264 Q CA 0.446 56.294 55.803 0.075 0.000 0.945 264 Q CB 0.154 28.927 28.738 0.058 0.000 1.012 264 Q HN 0.508 nan 8.270 nan 0.000 0.515 265 D N -0.580 119.883 120.400 0.105 0.000 2.473 265 D HA 0.172 4.816 4.640 0.007 0.000 0.253 265 D C -2.146 174.211 176.300 0.095 0.000 1.233 265 D CA -2.253 51.805 54.000 0.096 0.000 0.908 265 D CB 1.645 42.508 40.800 0.106 0.000 1.170 265 D HN -0.245 nan 8.370 nan 0.000 0.558 266 P HA -0.122 nan 4.420 nan 0.000 0.218 266 P C 1.219 178.568 177.300 0.081 0.000 1.148 266 P CA 0.912 64.059 63.100 0.079 0.000 0.822 266 P CB 0.229 31.966 31.700 0.063 0.000 0.784 267 S N -2.491 113.252 115.700 0.072 0.000 2.522 267 S HA -0.058 4.417 4.470 0.007 0.000 0.227 267 S C 1.707 176.352 174.600 0.075 0.000 0.986 267 S CA 1.112 59.353 58.200 0.068 0.000 0.929 267 S CB -1.561 61.672 63.200 0.055 0.000 0.769 267 S HN 0.073 nan 8.310 nan 0.000 0.529 268 T N 1.752 116.350 114.554 0.074 0.000 2.652 268 T HA 0.312 4.666 4.350 0.007 0.000 0.267 268 T C 1.218 175.979 174.700 0.101 0.000 1.039 268 T CA 1.346 63.475 62.100 0.048 0.000 1.153 268 T CB -1.342 67.540 68.868 0.023 0.000 0.863 268 T HN 1.213 nan 8.240 nan 0.000 0.428 269 G N -0.657 108.201 108.800 0.096 0.000 2.746 269 G HA2 -0.163 3.802 3.960 0.007 0.000 0.685 269 G HA3 -0.163 3.802 3.960 0.007 0.000 0.685 269 G C -0.469 174.419 174.900 -0.020 0.000 1.350 269 G CA -0.660 44.486 45.100 0.075 0.000 0.837 269 G HN 0.621 nan 8.290 nan 0.000 0.564 270 C N 0.852 119.970 119.300 -0.304 0.000 2.362 270 C HA 0.643 5.108 4.460 0.007 0.000 0.309 270 C C 0.248 174.960 174.990 -0.463 0.000 1.110 270 C CA -0.432 58.439 59.018 -0.245 0.000 1.485 270 C CB -0.730 26.899 27.740 -0.185 0.000 1.949 270 C HN 0.615 nan 8.230 nan 0.000 0.419 271 Y N 0.434 120.714 120.300 -0.032 0.000 2.675 271 Y HA 0.355 4.908 4.550 0.004 0.000 0.248 271 Y C 0.844 176.816 175.900 0.120 0.000 1.161 271 Y CA -0.344 57.781 58.100 0.042 0.000 1.203 271 Y CB 0.017 38.491 38.460 0.023 0.000 1.262 271 Y HN 0.502 nan 8.280 nan 0.000 0.544 272 M N 0.739 120.439 119.600 0.167 0.000 2.180 272 M HA 0.210 4.695 4.480 0.007 0.000 0.358 272 M C -1.411 174.918 176.300 0.048 0.000 1.233 272 M CA -0.306 55.060 55.300 0.111 0.000 1.114 272 M CB 0.830 33.484 32.600 0.091 0.000 1.594 272 M HN 0.044 nan 8.290 nan 0.000 0.467 273 Y N 3.858 124.095 120.300 -0.106 0.000 2.447 273 Y HA 0.420 4.974 4.550 0.007 0.000 0.325 273 Y C -1.501 174.393 175.900 -0.009 0.000 0.976 273 Y CA -1.520 56.517 58.100 -0.105 0.000 1.280 273 Y CB 0.470 38.703 38.460 -0.378 0.000 1.104 273 Y HN 0.472 nan 8.280 nan 0.000 0.486 274 Y N 6.252 126.820 120.300 0.447 0.000 2.320 274 Y HA 0.521 5.075 4.550 0.007 0.000 0.324 274 Y C -0.207 175.929 175.900 0.395 0.000 1.190 274 Y CA -0.327 57.947 58.100 0.290 0.000 1.215 274 Y CB 0.947 39.491 38.460 0.139 0.000 1.221 274 Y HN 0.466 nan 8.280 nan 0.000 0.486 275 F N -1.168 118.938 119.950 0.261 0.000 2.741 275 F HA 0.589 5.120 4.527 0.006 0.000 0.313 275 F C -1.664 174.252 175.800 0.193 0.000 1.153 275 F CA -1.402 56.708 58.000 0.183 0.000 0.931 275 F CB 1.340 40.388 39.000 0.081 0.000 1.335 275 F HN 0.172 nan 8.300 nan 0.000 0.460 276 Q N 1.435 121.423 119.800 0.314 0.000 2.282 276 Q HA 0.401 4.745 4.340 0.007 0.000 0.260 276 Q C -2.022 174.244 176.000 0.444 0.000 0.964 276 Q CA -0.631 55.299 55.803 0.211 0.000 0.880 276 Q CB 2.740 31.568 28.738 0.150 0.000 1.286 276 Q HN 0.856 nan 8.270 nan 0.000 0.445 277 Y N 2.031 122.472 120.300 0.235 0.000 2.323 277 Y HA 0.189 4.744 4.550 0.007 0.000 0.322 277 Y C -0.311 175.738 175.900 0.248 0.000 1.133 277 Y CA -0.612 57.676 58.100 0.313 0.000 1.093 277 Y CB 0.628 39.371 38.460 0.471 0.000 1.203 277 Y HN 0.687 nan 8.280 nan 0.000 0.427 278 L N 5.648 126.701 121.223 -0.284 0.000 3.660 278 L HA -0.372 3.972 4.340 0.007 0.000 0.440 278 L C 0.652 177.471 176.870 -0.085 0.000 1.262 278 L CA 1.151 55.831 54.840 -0.267 0.000 0.837 278 L CB -2.140 39.653 42.059 -0.444 0.000 1.689 278 L HN 0.866 nan 8.230 nan 0.000 0.890 279 S N -2.698 112.979 115.700 -0.037 0.000 3.228 279 S HA -0.176 4.298 4.470 0.007 0.000 0.282 279 S C 0.379 174.945 174.600 -0.056 0.000 1.286 279 S CA 1.896 60.076 58.200 -0.034 0.000 1.066 279 S CB -0.627 62.551 63.200 -0.037 0.000 1.277 279 S HN 0.699 nan 8.310 nan 0.000 0.661 280 K N 0.656 121.013 120.400 -0.072 0.000 2.328 280 K HA 0.565 4.889 4.320 0.007 0.000 0.246 280 K C -0.422 175.946 176.600 -0.387 0.000 0.955 280 K CA -0.677 55.464 56.287 -0.244 0.000 0.817 280 K CB 1.491 33.800 32.500 -0.318 0.000 1.208 280 K HN 0.017 nan 8.250 nan 0.000 0.432 281 T N 1.876 116.137 114.554 -0.488 0.000 2.806 281 T HA 0.367 4.721 4.350 0.007 0.000 0.290 281 T C -0.854 173.347 174.700 -0.831 0.000 0.966 281 T CA -0.245 61.584 62.100 -0.452 0.000 1.060 281 T CB 0.095 68.845 68.868 -0.198 0.000 0.927 281 T HN 0.254 nan 8.240 nan 0.000 0.485 282 Y N 0.381 120.395 120.300 -0.477 0.000 2.650 282 Y HA 0.705 5.258 4.550 0.006 0.000 0.331 282 Y C 0.282 175.840 175.900 -0.570 0.000 1.082 282 Y CA -1.354 56.391 58.100 -0.592 0.000 1.171 282 Y CB 1.462 39.404 38.460 -0.864 0.000 1.326 282 Y HN 0.722 nan 8.280 nan 0.000 0.513 283 C N 0.863 120.068 119.300 -0.158 0.000 2.701 283 C HA 0.735 5.199 4.460 0.007 0.000 0.336 283 C C -1.411 173.622 174.990 0.072 0.000 1.123 283 C CA -0.627 58.295 59.018 -0.160 0.000 1.326 283 C CB 0.190 27.646 27.740 -0.474 0.000 1.833 283 C HN 0.568 nan 8.230 nan 0.000 0.473 284 V N 5.444 125.484 119.914 0.209 0.000 2.348 284 V HA 0.298 4.423 4.120 0.007 0.000 0.270 284 V C -0.049 176.186 176.094 0.235 0.000 1.037 284 V CA 0.228 62.659 62.300 0.218 0.000 0.872 284 V CB 1.179 33.187 31.823 0.309 0.000 1.002 284 V HN 0.858 nan 8.190 nan 0.000 0.464 285 D N 4.958 125.442 120.400 0.140 0.000 2.428 285 D HA 0.437 5.081 4.640 0.007 0.000 0.221 285 D C 0.499 176.879 176.300 0.135 0.000 1.123 285 D CA -0.381 53.715 54.000 0.159 0.000 0.869 285 D CB 1.665 42.553 40.800 0.147 0.000 1.032 285 D HN 0.565 nan 8.370 nan 0.000 0.506 286 A N 3.207 126.132 122.820 0.174 0.000 2.577 286 A HA 0.161 4.486 4.320 0.007 0.000 0.280 286 A C 1.630 179.137 177.584 -0.129 0.000 1.331 286 A CA -0.284 51.756 52.037 0.005 0.000 0.935 286 A CB -0.135 18.783 19.000 -0.137 0.000 1.082 286 A HN 0.535 nan 8.150 nan 0.000 0.525 287 T N -0.098 114.411 114.554 -0.075 0.000 2.788 287 T HA -0.088 4.266 4.350 0.007 0.000 0.268 287 T C 1.240 175.720 174.700 -0.368 0.000 1.044 287 T CA 0.855 62.790 62.100 -0.276 0.000 1.139 287 T CB -0.231 68.412 68.868 -0.375 0.000 0.867 287 T HN 0.622 nan 8.240 nan 0.000 0.454 288 R N 2.441 122.825 120.500 -0.194 0.000 2.489 288 R HA -0.002 4.342 4.340 0.007 0.000 0.287 288 R C -0.320 175.855 176.300 -0.208 0.000 1.053 288 R CA -0.095 55.916 56.100 -0.148 0.000 1.036 288 R CB 0.358 30.626 30.300 -0.054 0.000 0.966 288 R HN 0.184 nan 8.270 nan 0.000 0.432 289 E N 2.883 122.972 120.200 -0.186 0.000 2.417 289 E HA -0.006 4.348 4.350 0.007 0.000 0.261 289 E C -0.014 176.521 176.600 -0.108 0.000 1.000 289 E CA 0.559 56.858 56.400 -0.168 0.000 0.919 289 E CB 1.203 30.833 29.700 -0.117 0.000 0.955 289 E HN 0.751 nan 8.360 nan 0.000 0.455 290 T N -0.222 114.269 114.554 -0.106 0.000 2.716 290 T HA 0.332 4.686 4.350 0.007 0.000 0.286 290 T C 0.505 175.167 174.700 -0.063 0.000 1.052 290 T CA -0.894 61.164 62.100 -0.070 0.000 1.024 290 T CB 0.777 69.610 68.868 -0.059 0.000 1.349 290 T HN 0.157 nan 8.240 nan 0.000 0.525 291 N N 0.154 118.822 118.700 -0.053 0.000 2.322 291 N HA 0.146 4.891 4.740 0.007 0.000 0.194 291 N C 0.040 175.521 175.510 -0.048 0.000 1.126 291 N CA -0.168 52.856 53.050 -0.044 0.000 0.845 291 N CB -0.074 38.391 38.487 -0.036 0.000 0.976 291 N HN 0.305 nan 8.380 nan 0.000 0.475 292 R N 0.595 121.057 120.500 -0.065 0.000 2.539 292 R HA 0.217 4.561 4.340 0.007 0.000 0.275 292 R C 1.373 177.646 176.300 -0.045 0.000 1.077 292 R CA -0.205 55.853 56.100 -0.069 0.000 1.097 292 R CB 0.833 31.080 30.300 -0.089 0.000 1.018 292 R HN 0.119 nan 8.270 nan 0.000 0.483 293 L N 0.947 122.155 121.223 -0.025 0.000 2.463 293 L HA 0.127 4.471 4.340 0.007 0.000 0.219 293 L C 2.163 179.046 176.870 0.023 0.000 1.088 293 L CA 0.730 55.573 54.840 0.006 0.000 0.849 293 L CB -0.163 41.907 42.059 0.018 0.000 1.012 293 L HN 0.825 nan 8.230 nan 0.000 0.468 294 G N 1.637 110.431 108.800 -0.009 0.000 2.440 294 G HA2 -0.278 3.686 3.960 0.007 0.000 0.218 294 G HA3 -0.278 3.686 3.960 0.007 0.000 0.218 294 G C 1.627 176.592 174.900 0.108 0.000 1.154 294 G CA 0.834 45.954 45.100 0.033 0.000 0.767 294 G HN 0.482 nan 8.290 nan 0.000 0.552 295 R N 0.166 120.623 120.500 -0.072 0.000 2.285 295 R HA 0.182 4.526 4.340 0.007 0.000 0.213 295 R C 1.639 178.116 176.300 0.296 0.000 1.068 295 R CA 0.756 56.895 56.100 0.064 0.000 1.004 295 R CB -0.393 29.847 30.300 -0.099 0.000 0.873 295 R HN 0.392 nan 8.270 nan 0.000 0.467 296 L N 1.024 122.371 121.223 0.206 0.000 2.640 296 L HA 0.333 4.677 4.340 0.007 0.000 0.230 296 L C 0.508 177.497 176.870 0.198 0.000 1.123 296 L CA -0.338 54.621 54.840 0.198 0.000 0.900 296 L CB 0.194 42.321 42.059 0.112 0.000 1.146 296 L HN 0.093 nan 8.230 nan 0.000 0.484 297 I N 0.793 121.535 120.570 0.288 0.000 2.441 297 I HA 0.048 4.222 4.170 0.007 0.000 0.287 297 I C 0.318 176.605 176.117 0.283 0.000 1.049 297 I CA -0.134 61.343 61.300 0.294 0.000 1.381 297 I CB 0.577 38.835 38.000 0.430 0.000 1.409 297 I HN 0.175 nan 8.210 nan 0.000 0.523 298 N N 3.614 122.365 118.700 0.085 0.000 2.379 298 N HA 0.145 4.889 4.740 0.007 0.000 0.260 298 N C -0.518 174.774 175.510 -0.364 0.000 1.254 298 N CA -0.384 52.599 53.050 -0.111 0.000 0.958 298 N CB 0.461 38.837 38.487 -0.184 0.000 1.208 298 N HN 0.521 nan 8.380 nan 0.000 0.532 299 H N -1.071 117.476 119.070 -0.872 0.000 2.467 299 H HA 0.489 5.049 4.556 0.007 0.000 0.331 299 H C -0.872 174.192 175.328 -0.439 0.000 1.120 299 H CA -0.130 55.283 56.048 -1.057 0.000 1.270 299 H CB 0.743 29.728 29.762 -1.295 0.000 1.466 299 H HN 0.316 nan 8.280 nan 0.000 0.504 300 S N 2.915 117.993 115.700 -1.037 0.000 2.533 300 S HA 0.214 4.688 4.470 0.007 0.000 0.271 300 S C 0.147 174.302 174.600 -0.741 0.000 1.143 300 S CA -0.898 56.840 58.200 -0.771 0.000 0.891 300 S CB 1.195 64.204 63.200 -0.320 0.000 1.105 300 S HN 0.852 nan 8.310 nan 0.000 0.468 301 K N 1.340 121.473 120.400 -0.444 0.000 2.365 301 K HA 0.093 4.417 4.320 0.007 0.000 0.199 301 K C -0.009 176.539 176.600 -0.087 0.000 1.045 301 K CA 0.795 56.984 56.287 -0.164 0.000 0.962 301 K CB -0.123 32.370 32.500 -0.013 0.000 0.759 301 K HN 0.569 nan 8.250 nan 0.000 0.469 302 C N 1.084 120.326 119.300 -0.095 0.000 3.276 302 C HA 0.370 4.834 4.460 0.007 0.000 0.226 302 C C 0.938 175.896 174.990 -0.054 0.000 1.502 302 C CA -1.486 57.504 59.018 -0.047 0.000 1.488 302 C CB -0.368 27.357 27.740 -0.025 0.000 2.014 302 C HN 0.400 nan 8.230 nan 0.000 0.492 303 G N 1.779 110.544 108.800 -0.058 0.000 2.630 303 G HA2 0.362 4.326 3.960 0.007 0.000 0.223 303 G HA3 0.362 4.326 3.960 0.007 0.000 0.223 303 G C 0.552 175.450 174.900 -0.004 0.000 1.434 303 G CA -0.045 45.031 45.100 -0.041 0.000 1.057 303 G HN 0.527 nan 8.290 nan 0.000 0.570 304 N N -2.395 116.312 118.700 0.011 0.000 2.160 304 N HA 0.181 4.925 4.740 0.007 0.000 0.226 304 N C -0.435 175.074 175.510 -0.001 0.000 1.256 304 N CA -0.343 52.710 53.050 0.005 0.000 0.890 304 N CB 0.090 38.574 38.487 -0.005 0.000 1.116 304 N HN 0.309 nan 8.380 nan 0.000 0.517 305 C N 0.234 119.556 119.300 0.035 0.000 2.707 305 C HA 0.663 5.127 4.460 0.007 0.000 0.313 305 C C -0.710 174.318 174.990 0.063 0.000 1.209 305 C CA -0.777 58.248 59.018 0.012 0.000 1.635 305 C CB 1.785 29.524 27.740 -0.002 0.000 2.206 305 C HN 0.460 nan 8.230 nan 0.000 0.485 306 Q N 0.782 120.580 119.800 -0.002 0.000 2.375 306 Q HA 0.531 4.875 4.340 0.007 0.000 0.271 306 Q C -1.042 174.918 176.000 -0.066 0.000 1.074 306 Q CA -0.090 55.725 55.803 0.021 0.000 0.808 306 Q CB 1.775 30.527 28.738 0.023 0.000 1.327 306 Q HN 0.796 nan 8.270 nan 0.000 0.441 307 T N 3.888 118.404 114.554 -0.063 0.000 2.856 307 T HA 0.426 4.781 4.350 0.007 0.000 0.292 307 T C -0.670 173.959 174.700 -0.118 0.000 0.980 307 T CA -0.583 61.414 62.100 -0.171 0.000 1.091 307 T CB 0.708 69.456 68.868 -0.199 0.000 0.936 307 T HN 0.303 nan 8.240 nan 0.000 0.503 308 K N 2.320 122.631 120.400 -0.148 0.000 2.371 308 K HA 0.393 4.717 4.320 0.007 0.000 0.251 308 K C -0.978 175.541 176.600 -0.135 0.000 0.934 308 K CA -0.989 55.243 56.287 -0.090 0.000 0.798 308 K CB 2.439 34.921 32.500 -0.030 0.000 1.204 308 K HN 0.347 nan 8.250 nan 0.000 0.427 309 L N 3.449 124.604 121.223 -0.113 0.000 2.313 309 L HA 0.232 4.576 4.340 0.007 0.000 0.282 309 L C -0.918 175.944 176.870 -0.013 0.000 1.092 309 L CA 0.180 54.925 54.840 -0.159 0.000 0.831 309 L CB -0.219 41.770 42.059 -0.117 0.000 1.159 309 L HN 0.646 nan 8.230 nan 0.000 0.442 310 H N 4.301 123.302 119.070 -0.115 0.000 2.708 310 H HA 0.297 4.857 4.556 0.007 0.000 0.320 310 H C -0.710 174.605 175.328 -0.021 0.000 0.991 310 H CA -0.534 55.491 56.048 -0.039 0.000 1.243 310 H CB 0.817 30.570 29.762 -0.015 0.000 1.446 310 H HN 0.663 nan 8.280 nan 0.000 0.502 311 D N 5.471 125.648 120.400 -0.372 0.000 2.348 311 D HA 0.127 4.772 4.640 0.007 0.000 0.253 311 D C -0.330 175.782 176.300 -0.313 0.000 1.161 311 D CA -0.096 53.757 54.000 -0.245 0.000 0.876 311 D CB 0.707 41.464 40.800 -0.073 0.000 1.160 311 D HN 0.582 nan 8.370 nan 0.000 0.459 312 I N 2.834 123.352 120.570 -0.088 0.000 2.420 312 I HA 0.049 4.223 4.170 0.007 0.000 0.282 312 I C -0.240 175.879 176.117 0.004 0.000 1.019 312 I CA -0.703 60.566 61.300 -0.051 0.000 1.130 312 I CB 1.274 39.271 38.000 -0.005 0.000 1.262 312 I HN 0.466 nan 8.210 nan 0.000 0.454 313 D N 3.847 124.244 120.400 -0.005 0.000 2.692 313 D HA -0.223 4.421 4.640 0.007 0.000 0.233 313 D C 0.921 177.247 176.300 0.044 0.000 1.172 313 D CA 0.976 54.987 54.000 0.019 0.000 0.636 313 D CB -1.346 39.464 40.800 0.016 0.000 1.028 313 D HN 1.078 nan 8.370 nan 0.000 0.419 314 G N -2.251 106.598 108.800 0.082 0.000 2.179 314 G HA2 -0.237 3.728 3.960 0.007 0.000 0.260 314 G HA3 -0.237 3.728 3.960 0.007 0.000 0.260 314 G C 0.322 175.281 174.900 0.099 0.000 0.977 314 G CA 0.096 45.299 45.100 0.173 0.000 0.641 314 G HN 1.099 nan 8.290 nan 0.000 0.533 315 V N 3.204 123.101 119.914 -0.028 0.000 2.333 315 V HA 0.483 4.607 4.120 0.007 0.000 0.274 315 V C -1.529 174.389 176.094 -0.293 0.000 1.028 315 V CA -1.543 60.658 62.300 -0.164 0.000 0.851 315 V CB 1.599 33.368 31.823 -0.089 0.000 1.000 315 V HN 0.224 nan 8.190 nan 0.000 0.456 316 P HA 0.329 nan 4.420 nan 0.000 0.279 316 P C -0.847 176.142 177.300 -0.518 0.000 1.239 316 P CA -0.107 62.634 63.100 -0.599 0.000 0.789 316 P CB 0.829 32.087 31.700 -0.738 0.000 0.933 317 H N 1.807 120.708 119.070 -0.282 0.000 2.572 317 H HA 0.390 4.950 4.556 0.007 0.000 0.359 317 H C -0.244 174.901 175.328 -0.304 0.000 1.134 317 H CA -0.862 55.061 56.048 -0.207 0.000 1.187 317 H CB 1.949 31.689 29.762 -0.036 0.000 1.597 317 H HN 0.285 nan 8.280 nan 0.000 0.524 318 L N 4.770 125.845 121.223 -0.246 0.000 2.257 318 L HA 0.379 4.723 4.340 0.007 0.000 0.290 318 L C 0.384 177.156 176.870 -0.163 0.000 1.044 318 L CA -0.481 54.142 54.840 -0.361 0.000 0.810 318 L CB 0.536 42.234 42.059 -0.602 0.000 1.193 318 L HN 0.403 nan 8.230 nan 0.000 0.425 319 I N 0.999 121.472 120.570 -0.162 0.000 2.693 319 I HA 0.518 4.692 4.170 0.007 0.000 0.303 319 I C -1.009 174.940 176.117 -0.280 0.000 1.025 319 I CA -0.919 60.279 61.300 -0.170 0.000 1.086 319 I CB 2.182 40.151 38.000 -0.052 0.000 1.268 319 I HN 0.304 nan 8.210 nan 0.000 0.440 320 L N 5.827 126.815 121.223 -0.391 0.000 2.282 320 L HA 0.522 4.866 4.340 0.007 0.000 0.288 320 L C -0.297 176.336 176.870 -0.395 0.000 1.033 320 L CA -0.548 54.070 54.840 -0.370 0.000 0.807 320 L CB 1.554 43.389 42.059 -0.373 0.000 1.209 320 L HN 0.524 nan 8.230 nan 0.000 0.423 321 I N 2.256 122.678 120.570 -0.246 0.000 2.562 321 I HA 0.411 4.585 4.170 0.007 0.000 0.301 321 I C 0.681 176.721 176.117 -0.129 0.000 1.003 321 I CA -0.966 60.234 61.300 -0.168 0.000 1.127 321 I CB 1.766 39.720 38.000 -0.077 0.000 1.304 321 I HN 0.556 nan 8.210 nan 0.000 0.446 322 A N 3.647 126.409 122.820 -0.097 0.000 2.492 322 A HA 0.273 4.597 4.320 0.007 0.000 0.254 322 A C 1.089 178.664 177.584 -0.014 0.000 1.091 322 A CA 0.200 52.202 52.037 -0.058 0.000 0.768 322 A CB -0.051 18.951 19.000 0.004 0.000 1.028 322 A HN 0.856 nan 8.150 nan 0.000 0.498 323 S N 1.953 117.648 115.700 -0.008 0.000 2.558 323 S HA 0.209 4.683 4.470 0.007 0.000 0.217 323 S C 0.614 175.226 174.600 0.019 0.000 0.975 323 S CA 0.285 58.491 58.200 0.010 0.000 0.912 323 S CB -0.303 62.907 63.200 0.017 0.000 0.776 323 S HN 0.986 nan 8.310 nan 0.000 0.526 324 R N -1.009 119.505 120.500 0.023 0.000 2.741 324 R HA 0.460 4.804 4.340 0.007 0.000 0.274 324 R C -2.289 174.038 176.300 0.046 0.000 1.029 324 R CA -1.029 55.089 56.100 0.030 0.000 0.880 324 R CB -0.264 30.051 30.300 0.025 0.000 1.264 324 R HN -0.134 nan 8.270 nan 0.000 0.465 325 D N 0.864 121.295 120.400 0.051 0.000 2.455 325 D HA 0.237 4.881 4.640 0.007 0.000 0.241 325 D C -0.174 176.172 176.300 0.075 0.000 1.138 325 D CA 0.491 54.533 54.000 0.069 0.000 0.877 325 D CB 0.610 41.442 40.800 0.053 0.000 1.187 325 D HN 0.318 nan 8.370 nan 0.000 0.451 326 I N 1.402 122.044 120.570 0.120 0.000 2.406 326 I HA 0.400 4.574 4.170 0.007 0.000 0.290 326 I C 0.194 176.393 176.117 0.137 0.000 0.999 326 I CA -1.059 60.315 61.300 0.123 0.000 1.124 326 I CB 1.809 39.896 38.000 0.144 0.000 1.289 326 I HN 0.263 nan 8.210 nan 0.000 0.441 327 A N 4.783 127.657 122.820 0.090 0.000 2.354 327 A HA 0.731 5.055 4.320 0.007 0.000 0.269 327 A C 0.485 178.120 177.584 0.085 0.000 1.109 327 A CA -0.407 51.673 52.037 0.071 0.000 0.800 327 A CB 0.607 19.633 19.000 0.044 0.000 1.045 327 A HN 0.866 nan 8.150 nan 0.000 0.489 328 A N 1.137 123.998 122.820 0.068 0.000 2.565 328 A HA 0.455 4.779 4.320 0.007 0.000 0.237 328 A C 1.618 179.233 177.584 0.050 0.000 1.053 328 A CA 0.996 53.072 52.037 0.065 0.000 0.755 328 A CB -0.614 18.405 19.000 0.032 0.000 0.980 328 A HN 2.747 nan 8.150 nan 0.000 0.506 329 G N 1.103 109.935 108.800 0.053 0.000 2.234 329 G HA2 -0.192 3.772 3.960 0.007 0.000 0.235 329 G HA3 -0.192 3.772 3.960 0.007 0.000 0.235 329 G C 0.135 175.055 174.900 0.033 0.000 0.997 329 G CA 0.323 45.444 45.100 0.035 0.000 0.623 329 G HN 0.880 nan 8.290 nan 0.000 0.514 330 E N 1.213 121.438 120.200 0.042 0.000 2.398 330 E HA 0.290 4.644 4.350 0.007 0.000 0.263 330 E C 0.334 176.948 176.600 0.024 0.000 1.046 330 E CA -0.201 56.216 56.400 0.029 0.000 0.908 330 E CB 0.792 30.512 29.700 0.033 0.000 0.963 330 E HN 0.484 nan 8.360 nan 0.000 0.431 331 E N 2.887 123.091 120.200 0.007 0.000 2.376 331 E HA 0.021 4.375 4.350 0.007 0.000 0.266 331 E C -0.566 176.033 176.600 -0.001 0.000 1.009 331 E CA -0.282 56.118 56.400 0.000 0.000 0.902 331 E CB 0.501 30.191 29.700 -0.017 0.000 0.972 331 E HN 0.322 nan 8.360 nan 0.000 0.439 332 L N 5.839 127.065 121.223 0.005 0.000 2.416 332 L HA 0.268 4.613 4.340 0.007 0.000 0.272 332 L C -0.155 176.741 176.870 0.043 0.000 1.161 332 L CA 0.002 54.845 54.840 0.005 0.000 0.845 332 L CB 0.187 42.237 42.059 -0.015 0.000 1.119 332 L HN 0.493 nan 8.230 nan 0.000 0.464 333 L N 4.312 125.568 121.223 0.055 0.000 2.472 333 L HA 0.567 4.911 4.340 0.007 0.000 0.260 333 L C -0.794 176.152 176.870 0.127 0.000 0.963 333 L CA -0.544 54.313 54.840 0.028 0.000 0.829 333 L CB 2.090 44.102 42.059 -0.078 0.000 1.348 333 L HN 0.481 nan 8.230 nan 0.000 0.408 334 F N -1.269 118.685 119.950 0.007 0.000 2.692 334 F HA 0.627 5.158 4.527 0.007 0.000 0.320 334 F C -0.790 175.028 175.800 0.030 0.000 1.123 334 F CA -1.112 56.907 58.000 0.030 0.000 0.961 334 F CB 1.102 40.168 39.000 0.111 0.000 1.383 334 F HN 0.281 nan 8.300 nan 0.000 0.483 335 D N 0.955 121.455 120.400 0.166 0.000 2.325 335 D HA 0.126 4.770 4.640 0.007 0.000 0.251 335 D C 0.531 177.051 176.300 0.367 0.000 1.196 335 D CA -0.015 54.048 54.000 0.105 0.000 0.866 335 D CB 0.326 41.218 40.800 0.153 0.000 1.101 335 D HN 0.503 nan 8.370 nan 0.000 0.476 336 Y N 2.737 123.154 120.300 0.194 0.000 2.333 336 Y HA -0.002 4.551 4.550 0.005 0.000 0.290 336 Y C 2.342 178.243 175.900 0.002 0.000 1.144 336 Y CA 1.170 59.242 58.100 -0.048 0.000 1.228 336 Y CB -0.493 37.880 38.460 -0.145 0.000 0.985 336 Y HN 0.729 nan 8.280 nan 0.000 0.542 337 G N -0.510 108.440 108.800 0.249 0.000 2.176 337 G HA2 -0.271 3.693 3.960 0.007 0.000 0.253 337 G HA3 -0.271 3.693 3.960 0.007 0.000 0.253 337 G C 0.002 174.945 174.900 0.073 0.000 0.979 337 G CA 0.274 45.471 45.100 0.161 0.000 0.641 337 G HN 0.380 nan 8.290 nan 0.000 0.530 338 D N 0.389 120.796 120.400 0.012 0.000 2.365 338 D HA 0.441 5.085 4.640 0.007 0.000 0.237 338 D C 1.494 177.739 176.300 -0.093 0.000 1.190 338 D CA -0.558 53.412 54.000 -0.051 0.000 0.867 338 D CB 0.303 41.050 40.800 -0.088 0.000 1.050 338 D HN 0.275 nan 8.370 nan 0.000 0.491 339 R N 1.878 122.341 120.500 -0.062 0.000 2.397 339 R HA 0.082 4.426 4.340 0.007 0.000 0.241 339 R C 0.591 176.843 176.300 -0.079 0.000 0.914 339 R CA -0.201 55.857 56.100 -0.070 0.000 1.071 339 R CB -0.035 30.246 30.300 -0.033 0.000 1.116 339 R HN 0.427 nan 8.270 nan 0.000 0.524 340 S N 0.886 116.538 115.700 -0.080 0.000 2.560 340 S HA 0.027 4.501 4.470 0.007 0.000 0.284 340 S C 1.210 175.761 174.600 -0.081 0.000 1.327 340 S CA -0.412 57.745 58.200 -0.071 0.000 1.055 340 S CB 1.803 64.963 63.200 -0.066 0.000 0.868 340 S HN 0.005 nan 8.310 nan 0.000 0.506 341 K N 2.877 123.236 120.400 -0.068 0.000 2.074 341 K HA -0.104 4.220 4.320 0.007 0.000 0.209 341 K C 2.163 178.720 176.600 -0.071 0.000 1.048 341 K CA 1.937 58.183 56.287 -0.069 0.000 0.926 341 K CB -1.144 31.324 32.500 -0.054 0.000 0.713 341 K HN 0.834 nan 8.250 nan 0.000 0.444 342 A N -0.473 122.312 122.820 -0.058 0.000 1.972 342 A HA -0.111 4.213 4.320 0.007 0.000 0.219 342 A C 2.226 179.782 177.584 -0.045 0.000 1.169 342 A CA 2.126 54.134 52.037 -0.047 0.000 0.635 342 A CB -0.546 18.435 19.000 -0.033 0.000 0.810 342 A HN 0.362 nan 8.150 nan 0.000 0.446 343 S N -0.480 115.183 115.700 -0.061 0.000 2.404 343 S HA 0.000 4.474 4.470 0.007 0.000 0.223 343 S C 1.868 176.395 174.600 -0.122 0.000 1.040 343 S CA 0.891 59.061 58.200 -0.050 0.000 0.957 343 S CB -0.416 62.718 63.200 -0.111 0.000 0.826 343 S HN 0.754 nan 8.310 nan 0.000 0.491 344 I N 0.080 120.543 120.570 -0.178 0.000 2.546 344 I HA -0.016 4.158 4.170 0.007 0.000 0.255 344 I C 1.858 177.851 176.117 -0.207 0.000 1.163 344 I CA 1.187 62.340 61.300 -0.244 0.000 1.457 344 I CB -0.265 37.605 38.000 -0.215 0.000 1.092 344 I HN 0.024 nan 8.210 nan 0.000 0.434 345 E N 2.213 122.323 120.200 -0.149 0.000 2.047 345 E HA -0.100 4.254 4.350 0.007 0.000 0.191 345 E C 2.477 178.978 176.600 -0.166 0.000 0.987 345 E CA 1.660 57.981 56.400 -0.132 0.000 0.799 345 E CB -0.437 29.206 29.700 -0.095 0.000 0.752 345 E HN 0.636 nan 8.360 nan 0.000 0.449 346 A N 1.586 124.292 122.820 -0.190 0.000 1.902 346 A HA -0.124 4.200 4.320 0.007 0.000 0.217 346 A C 0.964 178.220 177.584 -0.548 0.000 1.181 346 A CA 1.090 52.917 52.037 -0.350 0.000 0.623 346 A CB -0.384 18.401 19.000 -0.360 0.000 0.818 346 A HN 0.223 nan 8.150 nan 0.000 0.443 347 H N -1.363 117.526 119.070 -0.302 0.000 2.418 347 H HA 0.240 4.799 4.556 0.006 0.000 0.238 347 H C -2.212 172.592 175.328 -0.873 0.000 1.403 347 H CA -1.636 54.065 56.048 -0.580 0.000 1.419 347 H CB 0.688 29.987 29.762 -0.771 0.000 1.463 347 H HN 0.291 nan 8.280 nan 0.000 0.515 348 P HA -0.147 nan 4.420 nan 0.000 0.222 348 P C 1.821 178.974 177.300 -0.245 0.000 1.147 348 P CA 0.841 63.775 63.100 -0.278 0.000 0.790 348 P CB -0.104 31.537 31.700 -0.098 0.000 0.780 349 W N -0.766 120.538 121.300 0.007 0.000 2.468 349 W HA -0.029 4.636 4.660 0.008 0.000 0.262 349 W C 1.032 177.540 176.519 -0.019 0.000 1.241 349 W CA 0.207 57.582 57.345 0.049 0.000 1.232 349 W CB -1.700 27.788 29.460 0.046 0.000 1.124 349 W HN -0.042 nan 8.180 nan 0.000 0.597 350 L N 1.463 122.272 121.223 -0.690 0.000 2.191 350 L HA -0.166 4.178 4.340 0.007 0.000 0.212 350 L C 2.570 179.306 176.870 -0.224 0.000 1.103 350 L CA 1.478 55.926 54.840 -0.653 0.000 0.769 350 L CB -0.513 41.047 42.059 -0.832 0.000 0.908 350 L HN -0.086 nan 8.230 nan 0.000 0.438 351 K N -1.390 118.856 120.400 -0.257 0.000 2.283 351 K HA -0.058 4.266 4.320 0.007 0.000 0.202 351 K C 0.558 177.030 176.600 -0.213 0.000 1.048 351 K CA 0.534 56.659 56.287 -0.269 0.000 0.948 351 K CB -0.033 32.218 32.500 -0.415 0.000 0.742 351 K HN 0.335 nan 8.250 nan 0.000 0.458 352 H N 0.000 119.136 119.070 0.110 0.000 2.539 352 H HA 0.000 4.560 4.556 0.006 0.000 0.296 352 H CA 0.000 56.099 56.048 0.085 0.000 1.023 352 H CB 0.000 29.811 29.762 0.082 0.000 1.292 352 H HN 0.000 nan 8.280 nan 0.000 0.496