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 1srv_1_A DATA FIRST_RESID 192 DATA SEQUENCE GYQFDKGYIS PYFVTNPETM EAVLEDAFIL IVEKKVSNVR ELLPILEQVA DATA SEQUENCE QTGKPLLIIA EDVEGEALAT LVVNKLRGTL SVAAVKAPGF GDRRKEMLKD DATA SEQUENCE IAAVTGGTVI SEELGFKLEN ATLSMLGRAE RVRITKDETT IVGGK 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 192 G HA2 0.000 nan 3.960 nan 0.000 0.244 192 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 192 G C 0.000 174.958 174.900 0.096 0.000 0.946 192 G CA 0.000 45.139 45.100 0.066 0.000 0.502 193 Y N 1.699 122.020 120.300 0.035 0.000 2.341 193 Y HA 0.670 5.223 4.550 0.004 0.000 0.340 193 Y C 0.228 176.179 175.900 0.085 0.000 0.997 193 Y CA -0.447 57.692 58.100 0.065 0.000 1.149 193 Y CB 1.457 39.968 38.460 0.084 0.000 1.171 193 Y HN 0.572 nan 8.280 nan 0.000 0.494 194 Q N 7.120 126.744 119.800 -0.294 0.000 2.348 194 Q HA 0.455 4.798 4.340 0.005 0.000 0.271 194 Q C -1.951 173.977 176.000 -0.120 0.000 1.067 194 Q CA -0.758 54.950 55.803 -0.158 0.000 0.839 194 Q CB 2.169 30.814 28.738 -0.155 0.000 1.354 194 Q HN 0.721 nan 8.270 nan 0.000 0.447 195 F N 0.325 120.222 119.950 -0.088 0.000 2.631 195 F HA 0.421 4.951 4.527 0.006 0.000 0.308 195 F C -0.445 175.340 175.800 -0.025 0.000 1.097 195 F CA -1.148 56.825 58.000 -0.046 0.000 0.952 195 F CB 1.042 40.083 39.000 0.068 0.000 1.307 195 F HN 0.445 nan 8.300 nan 0.000 0.450 196 D N 1.467 121.946 120.400 0.132 0.000 3.134 196 D HA 0.160 4.803 4.640 0.005 0.000 0.248 196 D C -0.669 175.663 176.300 0.052 0.000 1.273 196 D CA -0.127 53.885 54.000 0.021 0.000 0.904 196 D CB 0.173 40.995 40.800 0.037 0.000 1.089 196 D HN 0.266 nan 8.370 nan 0.000 0.478 197 K N 0.247 120.662 120.400 0.026 0.000 2.422 197 K HA 0.586 4.909 4.320 0.005 0.000 0.251 197 K C 0.175 176.711 176.600 -0.107 0.000 0.933 197 K CA -0.710 55.606 56.287 0.049 0.000 0.798 197 K CB 2.780 35.423 32.500 0.238 0.000 1.238 197 K HN 0.237 nan 8.250 nan 0.000 0.428 198 G N 0.590 109.320 108.800 -0.117 0.000 2.971 198 G HA2 0.430 4.393 3.960 0.005 0.000 0.235 198 G HA3 0.430 4.393 3.960 0.005 0.000 0.235 198 G C -0.850 173.998 174.900 -0.086 0.000 1.351 198 G CA -0.484 44.479 45.100 -0.228 0.000 1.039 198 G HN 0.451 nan 8.290 nan 0.000 0.563 199 Y N -0.808 119.531 120.300 0.065 0.000 2.411 199 Y HA 0.429 4.982 4.550 0.004 0.000 0.333 199 Y C 1.408 177.407 175.900 0.165 0.000 1.186 199 Y CA -1.211 56.985 58.100 0.160 0.000 1.381 199 Y CB 0.388 38.980 38.460 0.221 0.000 1.273 199 Y HN 0.239 nan 8.280 nan 0.000 0.546 200 I N 0.765 121.613 120.570 0.463 0.000 2.439 200 I HA -0.133 4.040 4.170 0.005 0.000 0.251 200 I C 0.952 177.207 176.117 0.230 0.000 1.139 200 I CA 1.381 62.868 61.300 0.311 0.000 1.438 200 I CB -0.010 38.183 38.000 0.320 0.000 1.085 200 I HN 0.670 nan 8.210 nan 0.000 0.427 201 S N -0.077 115.728 115.700 0.175 0.000 2.521 201 S HA 0.375 4.847 4.470 0.005 0.000 0.295 201 S C -1.964 172.418 174.600 -0.363 0.000 1.098 201 S CA -1.582 56.496 58.200 -0.203 0.000 0.999 201 S CB 1.675 64.531 63.200 -0.574 0.000 1.034 201 S HN -0.130 nan 8.310 nan 0.000 0.483 202 P HA -0.004 nan 4.420 nan 0.000 0.237 202 P C 0.463 177.334 177.300 -0.715 0.000 1.178 202 P CA 0.651 63.354 63.100 -0.661 0.000 0.766 202 P CB -0.194 31.252 31.700 -0.424 0.000 0.876 203 Y N -1.554 118.479 120.300 -0.445 0.000 2.574 203 Y HA -0.030 4.523 4.550 0.004 0.000 0.294 203 Y C 1.832 177.549 175.900 -0.303 0.000 1.142 203 Y CA 0.622 58.498 58.100 -0.372 0.000 1.314 203 Y CB -1.291 36.956 38.460 -0.354 0.000 0.991 203 Y HN -0.126 nan 8.280 nan 0.000 0.555 204 F N -1.280 118.585 119.950 -0.140 0.000 2.661 204 F HA 0.039 4.568 4.527 0.004 0.000 0.298 204 F C 1.167 176.845 175.800 -0.203 0.000 1.137 204 F CA -0.724 57.197 58.000 -0.132 0.000 1.454 204 F CB -1.039 37.907 39.000 -0.090 0.000 1.103 204 F HN -0.332 nan 8.300 nan 0.000 0.577 205 V N 0.337 120.122 119.914 -0.214 0.000 2.901 205 V HA -0.088 4.035 4.120 0.005 0.000 0.307 205 V C 1.287 177.365 176.094 -0.026 0.000 1.084 205 V CA 1.058 63.262 62.300 -0.160 0.000 1.184 205 V CB 1.017 32.706 31.823 -0.223 0.000 0.941 205 V HN 0.242 nan 8.190 nan 0.000 0.493 206 T N 1.997 116.554 114.554 0.006 0.000 2.969 206 T HA 0.120 4.472 4.350 0.005 0.000 0.250 206 T C 0.579 175.289 174.700 0.017 0.000 1.021 206 T CA 0.140 62.254 62.100 0.023 0.000 1.003 206 T CB -0.085 68.804 68.868 0.035 0.000 1.040 206 T HN 0.595 nan 8.240 nan 0.000 0.492 207 N N 1.402 120.111 118.700 0.016 0.000 2.648 207 N HA 0.295 5.037 4.740 0.005 0.000 0.261 207 N C -2.660 172.858 175.510 0.014 0.000 1.138 207 N CA -1.883 51.177 53.050 0.017 0.000 0.804 207 N CB 2.117 40.617 38.487 0.022 0.000 1.237 207 N HN -0.044 nan 8.380 nan 0.000 0.532 208 P HA 0.001 nan 4.420 nan 0.000 0.234 208 P C 0.402 177.707 177.300 0.008 0.000 1.167 208 P CA 0.933 64.034 63.100 0.002 0.000 0.763 208 P CB 0.603 32.302 31.700 -0.002 0.000 0.835 209 E N -0.204 120.003 120.200 0.011 0.000 2.028 209 E HA -0.096 4.257 4.350 0.005 0.000 0.190 209 E C 1.790 178.399 176.600 0.015 0.000 0.984 209 E CA 1.820 58.227 56.400 0.011 0.000 0.800 209 E CB -0.900 28.806 29.700 0.009 0.000 0.758 209 E HN 0.316 nan 8.360 nan 0.000 0.448 210 T N -1.183 113.383 114.554 0.021 0.000 3.081 210 T HA 0.050 4.403 4.350 0.005 0.000 0.255 210 T C 0.965 175.694 174.700 0.048 0.000 1.113 210 T CA -0.040 62.077 62.100 0.028 0.000 1.082 210 T CB 0.130 69.015 68.868 0.028 0.000 0.939 210 T HN -0.054 nan 8.240 nan 0.000 0.506 211 M N 1.294 120.925 119.600 0.052 0.000 2.461 211 M HA -0.135 4.348 4.480 0.005 0.000 0.203 211 M C -0.533 175.877 176.300 0.183 0.000 0.428 211 M CA 0.663 56.017 55.300 0.090 0.000 0.509 211 M CB -2.406 30.255 32.600 0.102 0.000 1.851 211 M HN 0.602 nan 8.290 nan 0.000 0.834 212 E N -0.547 119.734 120.200 0.135 0.000 2.263 212 E HA 0.801 5.154 4.350 0.005 0.000 0.264 212 E C -0.121 176.559 176.600 0.134 0.000 0.923 212 E CA -0.600 55.906 56.400 0.176 0.000 0.802 212 E CB 1.848 31.602 29.700 0.091 0.000 1.228 212 E HN 0.377 nan 8.360 nan 0.000 0.417 213 A N 1.547 124.470 122.820 0.172 0.000 2.303 213 A HA 0.531 4.853 4.320 0.005 0.000 0.320 213 A C -0.843 176.787 177.584 0.078 0.000 1.192 213 A CA -0.577 51.525 52.037 0.108 0.000 0.821 213 A CB 0.766 19.848 19.000 0.137 0.000 1.188 213 A HN 0.295 nan 8.150 nan 0.000 0.492 214 V N 4.491 124.434 119.914 0.048 0.000 2.376 214 V HA 0.367 4.490 4.120 0.005 0.000 0.287 214 V C -0.468 175.638 176.094 0.020 0.000 1.015 214 V CA -0.187 62.131 62.300 0.030 0.000 0.834 214 V CB 1.075 32.911 31.823 0.022 0.000 1.001 214 V HN 0.765 nan 8.190 nan 0.000 0.428 215 L N 4.897 126.128 121.223 0.013 0.000 2.313 215 L HA 0.647 4.990 4.340 0.005 0.000 0.283 215 L C 0.011 176.875 176.870 -0.009 0.000 1.013 215 L CA -0.436 54.406 54.840 0.002 0.000 0.816 215 L CB 1.736 43.796 42.059 0.000 0.000 1.236 215 L HN 0.568 nan 8.230 nan 0.000 0.419 216 E N 1.705 121.894 120.200 -0.018 0.000 2.195 216 E HA 0.170 4.522 4.350 0.005 0.000 0.271 216 E C -0.794 175.770 176.600 -0.059 0.000 0.923 216 E CA -0.728 55.653 56.400 -0.032 0.000 0.790 216 E CB 1.846 31.532 29.700 -0.024 0.000 1.155 216 E HN 0.561 nan 8.360 nan 0.000 0.402 217 D N 1.288 121.639 120.400 -0.082 0.000 2.697 217 D HA -0.199 4.444 4.640 0.005 0.000 0.238 217 D C -1.200 174.969 176.300 -0.218 0.000 1.152 217 D CA 0.817 54.735 54.000 -0.137 0.000 0.666 217 D CB -0.790 39.933 40.800 -0.128 0.000 1.037 217 D HN 0.555 nan 8.370 nan 0.000 0.423 218 A N 0.649 123.372 122.820 -0.163 0.000 2.316 218 A HA 0.592 4.915 4.320 0.005 0.000 0.284 218 A C 0.101 177.574 177.584 -0.185 0.000 1.115 218 A CA -0.443 51.508 52.037 -0.144 0.000 0.812 218 A CB 0.400 19.377 19.000 -0.039 0.000 1.064 218 A HN 0.184 nan 8.150 nan 0.000 0.489 219 F N 0.118 120.062 119.950 -0.010 0.000 2.380 219 F HA 0.550 5.080 4.527 0.005 0.000 0.325 219 F C 0.316 176.108 175.800 -0.015 0.000 1.136 219 F CA -0.053 57.939 58.000 -0.013 0.000 1.171 219 F CB 1.126 40.117 39.000 -0.014 0.000 1.230 219 F HN 0.277 nan 8.300 nan 0.000 0.554 220 I N 3.172 123.867 120.570 0.209 0.000 2.468 220 I HA 0.260 4.433 4.170 0.005 0.000 0.285 220 I C -1.337 174.815 176.117 0.059 0.000 1.039 220 I CA -0.577 60.781 61.300 0.097 0.000 1.074 220 I CB 1.738 39.772 38.000 0.057 0.000 1.228 220 I HN 0.268 nan 8.210 nan 0.000 0.436 221 L N 8.433 129.674 121.223 0.030 0.000 2.272 221 L HA 0.629 4.972 4.340 0.005 0.000 0.289 221 L C -0.889 175.970 176.870 -0.018 0.000 1.032 221 L CA 0.048 54.884 54.840 -0.007 0.000 0.810 221 L CB 0.792 42.842 42.059 -0.015 0.000 1.205 221 L HN 0.430 nan 8.230 nan 0.000 0.422 222 I N 6.770 127.315 120.570 -0.042 0.000 2.390 222 I HA 0.383 4.556 4.170 0.005 0.000 0.283 222 I C -0.739 175.337 176.117 -0.068 0.000 1.016 222 I CA -0.855 60.409 61.300 -0.059 0.000 1.151 222 I CB 1.603 39.552 38.000 -0.085 0.000 1.293 222 I HN 0.461 nan 8.210 nan 0.000 0.458 223 V N 1.947 121.832 119.914 -0.048 0.000 2.487 223 V HA 0.444 4.566 4.120 0.005 0.000 0.298 223 V C 0.576 176.651 176.094 -0.031 0.000 1.028 223 V CA -0.503 61.775 62.300 -0.038 0.000 0.860 223 V CB 1.853 33.666 31.823 -0.016 0.000 0.991 223 V HN 0.862 nan 8.190 nan 0.000 0.427 224 E N 3.848 124.028 120.200 -0.033 0.000 2.158 224 E HA -0.041 4.311 4.350 0.005 0.000 0.191 224 E C 1.096 177.695 176.600 -0.000 0.000 0.982 224 E CA 0.750 57.137 56.400 -0.023 0.000 0.823 224 E CB 0.281 29.966 29.700 -0.025 0.000 0.766 224 E HN 0.877 nan 8.360 nan 0.000 0.468 225 K N 0.576 120.981 120.400 0.009 0.000 2.117 225 K HA 0.185 4.507 4.320 0.005 0.000 0.240 225 K C -0.338 176.277 176.600 0.024 0.000 1.031 225 K CA -0.650 55.649 56.287 0.020 0.000 0.909 225 K CB 0.787 33.301 32.500 0.023 0.000 1.097 225 K HN -0.272 nan 8.250 nan 0.000 0.492 226 K N 1.138 121.556 120.400 0.029 0.000 2.276 226 K HA 0.152 4.475 4.320 0.005 0.000 0.283 226 K C -0.919 175.701 176.600 0.034 0.000 1.044 226 K CA -0.525 55.782 56.287 0.034 0.000 0.944 226 K CB 1.375 33.895 32.500 0.035 0.000 1.012 226 K HN 0.335 nan 8.250 nan 0.000 0.472 227 V N 2.622 122.559 119.914 0.038 0.000 2.370 227 V HA 0.089 4.212 4.120 0.005 0.000 0.279 227 V C 0.689 176.808 176.094 0.042 0.000 1.029 227 V CA 0.043 62.366 62.300 0.037 0.000 0.870 227 V CB 1.260 33.106 31.823 0.037 0.000 0.984 227 V HN 0.894 nan 8.190 nan 0.000 0.451 228 S N 3.264 118.985 115.700 0.036 0.000 2.769 228 S HA 0.158 4.631 4.470 0.005 0.000 0.258 228 S C 0.672 175.290 174.600 0.031 0.000 1.080 228 S CA -0.138 58.084 58.200 0.035 0.000 0.943 228 S CB 0.149 63.367 63.200 0.030 0.000 0.893 228 S HN 0.723 nan 8.310 nan 0.000 0.490 229 N N 1.842 120.558 118.700 0.027 0.000 2.426 229 N HA 0.255 4.998 4.740 0.005 0.000 0.275 229 N C 1.074 176.597 175.510 0.023 0.000 1.019 229 N CA 0.058 53.122 53.050 0.023 0.000 0.941 229 N CB 1.645 40.143 38.487 0.019 0.000 1.123 229 N HN 0.024 nan 8.380 nan 0.000 0.486 230 V N 4.291 124.218 119.914 0.022 0.000 2.324 230 V HA -0.246 3.877 4.120 0.005 0.000 0.250 230 V C 2.336 178.440 176.094 0.017 0.000 1.060 230 V CA 1.687 64.000 62.300 0.021 0.000 1.042 230 V CB -0.381 31.453 31.823 0.019 0.000 0.650 230 V HN 0.620 nan 8.190 nan 0.000 0.450 231 R N 0.785 121.293 120.500 0.014 0.000 2.105 231 R HA -0.184 4.159 4.340 0.005 0.000 0.239 231 R C 2.182 178.488 176.300 0.010 0.000 1.135 231 R CA 1.839 57.946 56.100 0.011 0.000 0.967 231 R CB -0.413 29.892 30.300 0.009 0.000 0.861 231 R HN 0.848 nan 8.270 nan 0.000 0.442 232 E N -0.943 119.265 120.200 0.013 0.000 2.481 232 E HA -0.101 4.251 4.350 0.005 0.000 0.195 232 E C 1.375 177.981 176.600 0.010 0.000 1.047 232 E CA 0.435 56.842 56.400 0.012 0.000 0.867 232 E CB -0.047 29.662 29.700 0.016 0.000 0.858 232 E HN 0.220 nan 8.360 nan 0.000 0.513 233 L N 0.643 121.872 121.223 0.011 0.000 2.354 233 L HA 0.160 4.503 4.340 0.005 0.000 0.212 233 L C 1.940 178.812 176.870 0.003 0.000 1.091 233 L CA 0.725 55.569 54.840 0.008 0.000 0.828 233 L CB -0.026 42.042 42.059 0.016 0.000 0.973 233 L HN 0.155 nan 8.230 nan 0.000 0.461 234 L N 0.186 121.412 121.223 0.005 0.000 2.051 234 L HA -0.218 4.124 4.340 0.005 0.000 0.214 234 L C -0.247 176.620 176.870 -0.006 0.000 1.076 234 L CA 1.634 56.475 54.840 0.001 0.000 0.758 234 L CB -1.943 40.118 42.059 0.004 0.000 0.890 234 L HN 0.261 nan 8.230 nan 0.000 0.433 235 P HA -0.211 nan 4.420 nan 0.000 0.215 235 P C 1.752 179.035 177.300 -0.028 0.000 1.157 235 P CA 1.442 64.533 63.100 -0.015 0.000 0.868 235 P CB 0.058 31.752 31.700 -0.011 0.000 0.788 236 I N -1.374 119.177 120.570 -0.032 0.000 2.353 236 I HA -0.142 4.031 4.170 0.005 0.000 0.248 236 I C 1.990 178.072 176.117 -0.058 0.000 1.119 236 I CA 1.220 62.486 61.300 -0.056 0.000 1.417 236 I CB -0.721 37.245 38.000 -0.058 0.000 1.078 236 I HN -0.202 nan 8.210 nan 0.000 0.421 237 L N -0.003 121.200 121.223 -0.033 0.000 2.079 237 L HA -0.222 4.121 4.340 0.005 0.000 0.210 237 L C 2.406 179.264 176.870 -0.021 0.000 1.081 237 L CA 1.517 56.343 54.840 -0.022 0.000 0.752 237 L CB -0.928 41.128 42.059 -0.004 0.000 0.896 237 L HN 0.297 nan 8.230 nan 0.000 0.433 238 E N -0.018 120.170 120.200 -0.020 0.000 2.085 238 E HA -0.271 4.081 4.350 0.005 0.000 0.194 238 E C 2.237 178.822 176.600 -0.027 0.000 0.994 238 E CA 1.299 57.689 56.400 -0.017 0.000 0.801 238 E CB -0.134 29.557 29.700 -0.014 0.000 0.743 238 E HN 0.596 nan 8.360 nan 0.000 0.453 239 Q N 0.300 120.071 119.800 -0.048 0.000 2.079 239 Q HA -0.127 4.216 4.340 0.005 0.000 0.200 239 Q C 2.549 178.496 176.000 -0.087 0.000 0.974 239 Q CA 1.604 57.364 55.803 -0.071 0.000 0.840 239 Q CB -0.159 28.517 28.738 -0.103 0.000 0.898 239 Q HN 0.275 nan 8.270 nan 0.000 0.430 240 V N -0.734 119.120 119.914 -0.100 0.000 2.488 240 V HA -0.048 4.074 4.120 0.005 0.000 0.246 240 V C 2.060 178.164 176.094 0.017 0.000 1.046 240 V CA 1.629 63.881 62.300 -0.079 0.000 1.053 240 V CB -0.632 31.137 31.823 -0.090 0.000 0.679 240 V HN 0.290 nan 8.190 nan 0.000 0.458 241 A N 1.369 124.194 122.820 0.008 0.000 1.948 241 A HA -0.314 4.009 4.320 0.005 0.000 0.220 241 A C 2.215 179.817 177.584 0.029 0.000 1.177 241 A CA 2.306 54.357 52.037 0.024 0.000 0.636 241 A CB -0.723 18.285 19.000 0.013 0.000 0.815 241 A HN 0.915 nan 8.150 nan 0.000 0.449 242 Q N -0.481 119.330 119.800 0.018 0.000 2.436 242 Q HA -0.072 4.271 4.340 0.005 0.000 0.209 242 Q C 1.520 177.546 176.000 0.043 0.000 0.965 242 Q CA 1.554 57.371 55.803 0.024 0.000 0.910 242 Q CB -0.864 27.881 28.738 0.012 0.000 0.980 242 Q HN 0.657 nan 8.270 nan 0.000 0.491 243 T N -3.714 110.882 114.554 0.071 0.000 3.054 243 T HA 0.252 4.605 4.350 0.005 0.000 0.259 243 T C 1.618 176.380 174.700 0.104 0.000 1.092 243 T CA 0.499 62.670 62.100 0.118 0.000 1.121 243 T CB -0.043 68.978 68.868 0.256 0.000 0.912 243 T HN 0.577 nan 8.240 nan 0.000 0.489 244 G N 1.545 110.396 108.800 0.085 0.000 2.175 244 G HA2 -0.279 3.684 3.960 0.005 0.000 0.265 244 G HA3 -0.279 3.684 3.960 0.005 0.000 0.265 244 G C 0.021 174.961 174.900 0.067 0.000 0.979 244 G CA 0.610 45.749 45.100 0.064 0.000 0.663 244 G HN 0.688 nan 8.290 nan 0.000 0.533 245 K N 0.646 121.113 120.400 0.112 0.000 2.095 245 K HA 0.537 4.860 4.320 0.005 0.000 0.252 245 K C -2.312 174.352 176.600 0.106 0.000 0.977 245 K CA -1.978 54.349 56.287 0.066 0.000 0.900 245 K CB 1.385 33.882 32.500 -0.006 0.000 1.060 245 K HN 0.002 nan 8.250 nan 0.000 0.449 246 P HA 0.180 nan 4.420 nan 0.000 0.274 246 P C -1.276 176.088 177.300 0.106 0.000 1.256 246 P CA -0.542 62.587 63.100 0.050 0.000 0.795 246 P CB 0.489 32.194 31.700 0.010 0.000 1.038 247 L N 1.022 122.288 121.223 0.071 0.000 2.464 247 L HA 0.549 4.892 4.340 0.005 0.000 0.266 247 L C -1.795 175.079 176.870 0.007 0.000 0.965 247 L CA -0.885 54.006 54.840 0.086 0.000 0.833 247 L CB 1.788 43.889 42.059 0.070 0.000 1.296 247 L HN 0.122 nan 8.230 nan 0.000 0.405 248 L N 5.856 127.094 121.223 0.024 0.000 2.296 248 L HA 0.662 5.005 4.340 0.005 0.000 0.286 248 L C -1.064 175.809 176.870 0.005 0.000 1.023 248 L CA 0.020 54.857 54.840 -0.005 0.000 0.812 248 L CB 1.177 43.255 42.059 0.033 0.000 1.223 248 L HN 0.581 nan 8.230 nan 0.000 0.421 249 I N 6.211 126.764 120.570 -0.028 0.000 2.377 249 I HA 0.398 4.571 4.170 0.005 0.000 0.293 249 I C -0.510 175.622 176.117 0.026 0.000 0.987 249 I CA -0.352 60.944 61.300 -0.006 0.000 1.185 249 I CB 1.519 39.507 38.000 -0.022 0.000 1.341 249 I HN 0.502 nan 8.210 nan 0.000 0.455 250 I N 5.901 126.491 120.570 0.033 0.000 2.389 250 I HA 0.681 4.854 4.170 0.005 0.000 0.288 250 I C -0.042 176.086 176.117 0.019 0.000 0.999 250 I CA -0.134 61.195 61.300 0.048 0.000 1.129 250 I CB 1.629 39.645 38.000 0.027 0.000 1.288 250 I HN 0.671 nan 8.210 nan 0.000 0.444 251 A N 4.508 127.349 122.820 0.036 0.000 2.564 251 A HA 0.433 4.755 4.320 0.005 0.000 0.288 251 A C 0.599 178.204 177.584 0.035 0.000 1.164 251 A CA -0.545 51.507 52.037 0.025 0.000 0.712 251 A CB 1.443 20.462 19.000 0.033 0.000 1.303 251 A HN 0.751 nan 8.150 nan 0.000 0.418 252 E N -0.547 119.671 120.200 0.030 0.000 2.153 252 E HA -0.128 4.225 4.350 0.005 0.000 0.194 252 E C -0.315 176.319 176.600 0.056 0.000 0.988 252 E CA 1.581 58.005 56.400 0.041 0.000 0.811 252 E CB 0.160 29.883 29.700 0.037 0.000 0.746 252 E HN 0.572 nan 8.360 nan 0.000 0.466 253 D N -1.998 118.437 120.400 0.057 0.000 2.742 253 D HA 0.185 4.828 4.640 0.005 0.000 0.262 253 D C -1.899 174.444 176.300 0.071 0.000 1.240 253 D CA -0.498 53.544 54.000 0.070 0.000 0.752 253 D CB 2.082 42.920 40.800 0.063 0.000 1.290 253 D HN -0.142 nan 8.370 nan 0.000 0.420 254 V N 2.216 122.183 119.914 0.089 0.000 2.482 254 V HA 0.553 4.676 4.120 0.005 0.000 0.295 254 V C -0.195 175.958 176.094 0.099 0.000 1.026 254 V CA -0.619 61.737 62.300 0.094 0.000 0.856 254 V CB 1.466 33.360 31.823 0.118 0.000 1.001 254 V HN 0.587 nan 8.190 nan 0.000 0.424 255 E N 3.334 123.580 120.200 0.077 0.000 2.456 255 E HA 0.854 5.207 4.350 0.005 0.000 0.276 255 E C 0.344 176.978 176.600 0.057 0.000 0.981 255 E CA -0.338 56.102 56.400 0.068 0.000 0.814 255 E CB 2.144 31.878 29.700 0.055 0.000 1.382 255 E HN 1.101 nan 8.360 nan 0.000 0.459 256 G N 1.274 110.103 108.800 0.048 0.000 2.547 256 G HA2 -0.447 3.516 3.960 0.005 0.000 0.271 256 G HA3 -0.447 3.516 3.960 0.005 0.000 0.271 256 G C 0.714 175.636 174.900 0.038 0.000 1.209 256 G CA 0.652 45.774 45.100 0.038 0.000 0.959 256 G HN 0.857 nan 8.290 nan 0.000 0.563 257 E N 0.361 120.580 120.200 0.032 0.000 2.150 257 E HA 0.110 4.463 4.350 0.005 0.000 0.193 257 E C 2.828 179.451 176.600 0.039 0.000 0.985 257 E CA 1.920 58.337 56.400 0.029 0.000 0.814 257 E CB -0.438 29.276 29.700 0.023 0.000 0.752 257 E HN 0.983 nan 8.360 nan 0.000 0.466 258 A N 0.858 123.706 122.820 0.046 0.000 1.898 258 A HA -0.131 4.192 4.320 0.005 0.000 0.216 258 A C 2.109 179.743 177.584 0.083 0.000 1.181 258 A CA 1.186 53.256 52.037 0.056 0.000 0.620 258 A CB -0.595 18.437 19.000 0.053 0.000 0.819 258 A HN 0.395 nan 8.150 nan 0.000 0.442 259 L N -0.166 121.112 121.223 0.092 0.000 2.056 259 L HA -0.025 4.318 4.340 0.005 0.000 0.207 259 L C 2.638 179.574 176.870 0.110 0.000 1.078 259 L CA 2.172 57.092 54.840 0.133 0.000 0.749 259 L CB -0.821 41.312 42.059 0.122 0.000 0.901 259 L HN 0.328 nan 8.230 nan 0.000 0.433 260 A N -1.592 121.265 122.820 0.061 0.000 1.940 260 A HA -0.214 4.109 4.320 0.005 0.000 0.219 260 A C 2.275 179.880 177.584 0.035 0.000 1.176 260 A CA 2.307 54.361 52.037 0.029 0.000 0.631 260 A CB -1.224 17.783 19.000 0.012 0.000 0.814 260 A HN 0.515 nan 8.150 nan 0.000 0.446 261 T N 0.467 115.051 114.554 0.050 0.000 2.746 261 T HA -0.076 4.276 4.350 0.005 0.000 0.267 261 T C 1.786 176.533 174.700 0.079 0.000 1.039 261 T CA 1.451 63.580 62.100 0.050 0.000 1.142 261 T CB -0.368 68.527 68.868 0.044 0.000 0.866 261 T HN 0.395 nan 8.240 nan 0.000 0.444 262 L N 0.560 121.861 121.223 0.129 0.000 2.056 262 L HA -0.069 4.274 4.340 0.005 0.000 0.207 262 L C 2.662 179.695 176.870 0.272 0.000 1.078 262 L CA 0.905 55.871 54.840 0.211 0.000 0.749 262 L CB -0.753 41.484 42.059 0.298 0.000 0.901 262 L HN 0.143 nan 8.230 nan 0.000 0.433 263 V N -0.738 119.288 119.914 0.187 0.000 2.343 263 V HA -0.252 3.871 4.120 0.005 0.000 0.247 263 V C 2.355 178.449 176.094 -0.001 0.000 1.051 263 V CA 1.661 63.988 62.300 0.045 0.000 1.036 263 V CB -0.153 31.615 31.823 -0.092 0.000 0.654 263 V HN 0.269 nan 8.190 nan 0.000 0.451 264 V N 0.368 120.277 119.914 -0.008 0.000 2.427 264 V HA -0.199 3.924 4.120 0.005 0.000 0.248 264 V C 2.260 178.357 176.094 0.005 0.000 1.051 264 V CA 2.114 64.397 62.300 -0.028 0.000 1.048 264 V CB -0.564 31.239 31.823 -0.033 0.000 0.666 264 V HN 0.609 nan 8.190 nan 0.000 0.456 265 N N 0.021 118.744 118.700 0.039 0.000 2.188 265 N HA -0.153 4.590 4.740 0.005 0.000 0.184 265 N C 1.909 177.455 175.510 0.060 0.000 1.018 265 N CA 1.237 54.314 53.050 0.045 0.000 0.858 265 N CB -0.250 38.268 38.487 0.051 0.000 0.989 265 N HN 0.407 nan 8.380 nan 0.000 0.426 266 K N 1.771 122.232 120.400 0.101 0.000 2.025 266 K HA -0.021 4.301 4.320 0.005 0.000 0.207 266 K C 2.109 178.753 176.600 0.073 0.000 1.049 266 K CA 0.633 56.994 56.287 0.122 0.000 0.933 266 K CB -0.286 32.364 32.500 0.250 0.000 0.714 266 K HN 0.157 nan 8.250 nan 0.000 0.438 267 L N 0.681 121.926 121.223 0.037 0.000 2.093 267 L HA -0.107 4.236 4.340 0.005 0.000 0.208 267 L C 2.562 179.431 176.870 -0.001 0.000 1.085 267 L CA 0.862 55.701 54.840 -0.002 0.000 0.755 267 L CB -0.277 41.739 42.059 -0.071 0.000 0.904 267 L HN 0.062 nan 8.230 nan 0.000 0.435 268 R N 0.175 120.676 120.500 0.002 0.000 2.236 268 R HA 0.036 4.379 4.340 0.005 0.000 0.208 268 R C 1.370 177.677 176.300 0.012 0.000 1.036 268 R CA 0.868 56.969 56.100 0.002 0.000 1.001 268 R CB -0.304 29.997 30.300 0.001 0.000 0.896 268 R HN 0.487 nan 8.270 nan 0.000 0.464 269 G N 0.081 108.895 108.800 0.023 0.000 2.136 269 G HA2 -0.273 3.690 3.960 0.005 0.000 0.242 269 G HA3 -0.273 3.690 3.960 0.005 0.000 0.242 269 G C 0.835 175.751 174.900 0.026 0.000 0.989 269 G CA 0.839 45.954 45.100 0.026 0.000 0.682 269 G HN 0.314 nan 8.290 nan 0.000 0.522 270 T N -0.328 114.242 114.554 0.026 0.000 2.942 270 T HA 0.347 4.699 4.350 0.005 0.000 0.265 270 T C 0.963 175.681 174.700 0.030 0.000 1.062 270 T CA 1.167 63.282 62.100 0.025 0.000 1.139 270 T CB 0.126 69.007 68.868 0.021 0.000 0.883 270 T HN 0.368 nan 8.240 nan 0.000 0.468 271 L N 0.064 121.310 121.223 0.038 0.000 2.434 271 L HA 0.474 4.817 4.340 0.005 0.000 0.260 271 L C -0.642 176.255 176.870 0.045 0.000 0.983 271 L CA -0.777 54.087 54.840 0.040 0.000 0.820 271 L CB 2.411 44.494 42.059 0.040 0.000 1.361 271 L HN -0.111 nan 8.230 nan 0.000 0.410 272 S N 2.056 117.779 115.700 0.039 0.000 2.423 272 S HA 0.654 5.127 4.470 0.005 0.000 0.317 272 S C -0.942 173.665 174.600 0.011 0.000 1.065 272 S CA -0.401 57.819 58.200 0.034 0.000 1.111 272 S CB 0.808 64.025 63.200 0.029 0.000 0.968 272 S HN 0.398 nan 8.310 nan 0.000 0.474 273 V N 3.942 123.847 119.914 -0.014 0.000 3.114 273 V HA 0.983 5.106 4.120 0.005 0.000 0.308 273 V C -0.992 174.912 176.094 -0.317 0.000 1.168 273 V CA -0.129 62.101 62.300 -0.116 0.000 1.015 273 V CB 2.138 33.908 31.823 -0.088 0.000 1.050 273 V HN 1.114 nan 8.190 nan 0.000 0.433 274 A N 3.400 125.933 122.820 -0.479 0.000 2.587 274 A HA 1.057 5.380 4.320 0.005 0.000 0.293 274 A C -0.866 176.328 177.584 -0.649 0.000 1.087 274 A CA -0.158 51.348 52.037 -0.885 0.000 0.692 274 A CB 1.892 20.690 19.000 -0.337 0.000 1.291 274 A HN 2.259 nan 8.150 nan 0.000 0.407 275 A N 0.228 122.642 122.820 -0.677 0.000 2.414 275 A HA 0.807 5.130 4.320 0.005 0.000 0.306 275 A C -1.197 176.439 177.584 0.088 0.000 1.054 275 A CA -0.530 51.418 52.037 -0.147 0.000 0.724 275 A CB 1.563 20.548 19.000 -0.026 0.000 1.267 275 A HN 1.567 nan 8.150 nan 0.000 0.418 276 V N 1.705 121.691 119.914 0.121 0.000 2.962 276 V HA 0.391 4.514 4.120 0.005 0.000 0.313 276 V C -0.234 175.964 176.094 0.174 0.000 1.099 276 V CA -0.895 61.512 62.300 0.178 0.000 0.971 276 V CB 2.375 34.321 31.823 0.206 0.000 1.028 276 V HN 0.948 nan 8.190 nan 0.000 0.430 277 K N 1.894 122.398 120.400 0.173 0.000 2.237 277 K HA 0.637 4.960 4.320 0.005 0.000 0.270 277 K C 0.114 176.810 176.600 0.159 0.000 1.015 277 K CA -0.159 56.213 56.287 0.143 0.000 0.949 277 K CB 1.220 33.794 32.500 0.124 0.000 0.976 277 K HN 0.851 nan 8.250 nan 0.000 0.472 278 A N 4.306 127.173 122.820 0.078 0.000 2.462 278 A HA 0.207 4.530 4.320 0.005 0.000 0.243 278 A C -2.032 175.573 177.584 0.035 0.000 1.076 278 A CA -1.043 50.993 52.037 -0.000 0.000 0.773 278 A CB -0.393 18.587 19.000 -0.033 0.000 1.010 278 A HN 0.440 nan 8.150 nan 0.000 0.493 279 P HA 0.466 nan 4.420 nan 0.000 0.275 279 P C 0.618 177.935 177.300 0.027 0.000 1.228 279 P CA 1.295 64.430 63.100 0.058 0.000 0.786 279 P CB 0.953 32.701 31.700 0.081 0.000 0.927 280 G N 1.703 110.547 108.800 0.074 0.000 2.615 280 G HA2 0.038 4.001 3.960 0.005 0.000 0.218 280 G HA3 0.038 4.001 3.960 0.005 0.000 0.218 280 G C -0.996 173.999 174.900 0.157 0.000 1.339 280 G CA -0.131 44.996 45.100 0.046 0.000 0.884 280 G HN 0.759 nan 8.290 nan 0.000 0.559 281 F N -2.566 117.387 119.950 0.004 0.000 2.713 281 F HA 0.773 5.301 4.527 0.002 0.000 0.311 281 F C 0.949 176.749 175.800 -0.000 0.000 1.141 281 F CA 0.307 58.309 58.000 0.003 0.000 0.939 281 F CB 0.908 39.912 39.000 0.007 0.000 1.325 281 F HN 2.515 nan 8.300 nan 0.000 0.453 282 G N 1.509 110.379 108.800 0.116 0.000 2.582 282 G HA2 -0.306 3.657 3.960 0.005 0.000 0.288 282 G HA3 -0.306 3.657 3.960 0.005 0.000 0.288 282 G C 0.293 175.137 174.900 -0.093 0.000 1.247 282 G CA 0.686 45.803 45.100 0.027 0.000 0.972 282 G HN 0.909 nan 8.290 nan 0.000 0.557 283 D N 0.448 120.779 120.400 -0.114 0.000 2.219 283 D HA -0.036 4.606 4.640 0.005 0.000 0.205 283 D C 2.625 178.844 176.300 -0.135 0.000 0.970 283 D CA 1.141 55.083 54.000 -0.098 0.000 0.851 283 D CB -0.151 40.604 40.800 -0.075 0.000 0.943 283 D HN 0.488 nan 8.370 nan 0.000 0.488 284 R N 0.537 120.904 120.500 -0.222 0.000 2.081 284 R HA -0.049 4.294 4.340 0.005 0.000 0.235 284 R C 2.395 178.602 176.300 -0.155 0.000 1.131 284 R CA 0.676 56.653 56.100 -0.205 0.000 0.960 284 R CB -0.130 29.987 30.300 -0.304 0.000 0.856 284 R HN 0.097 nan 8.270 nan 0.000 0.436 285 R N 1.746 122.150 120.500 -0.159 0.000 2.073 285 R HA -0.159 4.183 4.340 0.005 0.000 0.234 285 R C 1.725 177.972 176.300 -0.088 0.000 1.134 285 R CA 1.736 57.778 56.100 -0.097 0.000 0.952 285 R CB -0.025 30.247 30.300 -0.047 0.000 0.850 285 R HN 0.128 nan 8.270 nan 0.000 0.433 286 K N 0.219 120.572 120.400 -0.077 0.000 2.097 286 K HA -0.158 4.164 4.320 0.005 0.000 0.206 286 K C 2.092 178.647 176.600 -0.075 0.000 1.049 286 K CA 1.861 58.108 56.287 -0.068 0.000 0.933 286 K CB -0.050 32.420 32.500 -0.050 0.000 0.717 286 K HN 0.246 nan 8.250 nan 0.000 0.442 287 E N 0.536 120.692 120.200 -0.074 0.000 2.077 287 E HA -0.137 4.216 4.350 0.005 0.000 0.193 287 E C 1.915 178.474 176.600 -0.068 0.000 0.989 287 E CA 1.397 57.757 56.400 -0.065 0.000 0.800 287 E CB 0.035 29.702 29.700 -0.056 0.000 0.746 287 E HN 0.235 nan 8.360 nan 0.000 0.452 288 M N -0.194 119.360 119.600 -0.076 0.000 2.254 288 M HA -0.094 4.389 4.480 0.005 0.000 0.265 288 M C 2.032 178.235 176.300 -0.161 0.000 1.066 288 M CA 1.030 56.282 55.300 -0.080 0.000 1.123 288 M CB -0.067 32.484 32.600 -0.081 0.000 1.388 288 M HN 0.139 nan 8.290 nan 0.000 0.425 289 L N -0.179 120.950 121.223 -0.157 0.000 2.056 289 L HA -0.197 4.146 4.340 0.005 0.000 0.207 289 L C 2.431 179.204 176.870 -0.162 0.000 1.078 289 L CA 1.214 55.949 54.840 -0.175 0.000 0.749 289 L CB -0.598 41.380 42.059 -0.135 0.000 0.901 289 L HN 0.259 nan 8.230 nan 0.000 0.433 290 K N -0.038 120.285 120.400 -0.128 0.000 2.103 290 K HA -0.191 4.131 4.320 0.005 0.000 0.207 290 K C 1.668 178.186 176.600 -0.137 0.000 1.048 290 K CA 1.544 57.761 56.287 -0.116 0.000 0.930 290 K CB -0.160 32.289 32.500 -0.084 0.000 0.716 290 K HN 0.294 nan 8.250 nan 0.000 0.444 291 D N 0.856 121.162 120.400 -0.156 0.000 2.117 291 D HA -0.108 4.535 4.640 0.005 0.000 0.198 291 D C 1.896 177.973 176.300 -0.372 0.000 0.982 291 D CA 0.986 54.861 54.000 -0.209 0.000 0.828 291 D CB -0.205 40.511 40.800 -0.141 0.000 0.967 291 D HN 0.161 nan 8.370 nan 0.000 0.464 292 I N 1.209 121.520 120.570 -0.431 0.000 2.286 292 I HA -0.250 3.922 4.170 0.005 0.000 0.248 292 I C 2.447 178.417 176.117 -0.246 0.000 1.115 292 I CA 1.044 62.090 61.300 -0.424 0.000 1.392 292 I CB -0.193 37.596 38.000 -0.352 0.000 1.065 292 I HN -0.081 nan 8.210 nan 0.000 0.418 293 A N 0.651 123.359 122.820 -0.187 0.000 1.933 293 A HA -0.137 4.186 4.320 0.005 0.000 0.218 293 A C 2.539 180.056 177.584 -0.112 0.000 1.175 293 A CA 1.820 53.779 52.037 -0.131 0.000 0.628 293 A CB -0.802 18.124 19.000 -0.122 0.000 0.814 293 A HN 0.424 nan 8.150 nan 0.000 0.444 294 A N -0.717 122.028 122.820 -0.125 0.000 1.898 294 A HA 0.027 4.350 4.320 0.005 0.000 0.216 294 A C 2.200 179.730 177.584 -0.089 0.000 1.181 294 A CA 1.660 53.641 52.037 -0.094 0.000 0.620 294 A CB -0.891 18.058 19.000 -0.086 0.000 0.819 294 A HN 0.372 nan 8.150 nan 0.000 0.442 295 V N 0.514 120.350 119.914 -0.130 0.000 2.490 295 V HA -0.173 3.950 4.120 0.005 0.000 0.250 295 V C 2.653 178.706 176.094 -0.068 0.000 1.061 295 V CA 2.298 64.535 62.300 -0.104 0.000 1.064 295 V CB -0.777 30.933 31.823 -0.188 0.000 0.670 295 V HN 0.855 nan 8.190 nan 0.000 0.461 296 T N -3.821 110.690 114.554 -0.072 0.000 3.054 296 T HA 0.355 4.708 4.350 0.005 0.000 0.255 296 T C 1.450 176.135 174.700 -0.024 0.000 1.035 296 T CA 0.716 62.792 62.100 -0.039 0.000 0.941 296 T CB 0.802 69.652 68.868 -0.030 0.000 1.026 296 T HN 0.862 nan 8.240 nan 0.000 0.533 297 G N 0.617 109.397 108.800 -0.034 0.000 2.143 297 G HA2 -0.041 3.922 3.960 0.005 0.000 0.248 297 G HA3 -0.041 3.922 3.960 0.005 0.000 0.248 297 G C 0.420 175.310 174.900 -0.017 0.000 0.991 297 G CA -0.105 44.982 45.100 -0.020 0.000 0.689 297 G HN 1.035 nan 8.290 nan 0.000 0.522 298 G N -1.607 107.173 108.800 -0.032 0.000 2.557 298 G HA2 0.711 4.673 3.960 0.005 0.000 0.302 298 G HA3 0.711 4.673 3.960 0.005 0.000 0.302 298 G C -0.375 174.485 174.900 -0.067 0.000 1.311 298 G CA 0.314 45.393 45.100 -0.035 0.000 1.030 298 G HN 0.592 nan 8.290 nan 0.000 0.509 299 T N -0.230 114.270 114.554 -0.089 0.000 2.841 299 T HA 0.417 4.770 4.350 0.005 0.000 0.283 299 T C -0.217 174.374 174.700 -0.183 0.000 1.000 299 T CA -0.270 61.745 62.100 -0.142 0.000 0.977 299 T CB 1.821 70.595 68.868 -0.157 0.000 0.979 299 T HN 0.303 nan 8.240 nan 0.000 0.446 300 V N 4.464 124.250 119.914 -0.213 0.000 2.470 300 V HA 0.259 4.382 4.120 0.005 0.000 0.276 300 V C 0.309 176.213 176.094 -0.318 0.000 1.040 300 V CA -0.332 61.842 62.300 -0.212 0.000 1.008 300 V CB 0.189 31.909 31.823 -0.172 0.000 0.990 300 V HN 0.741 nan 8.190 nan 0.000 0.477 301 I N 4.752 125.177 120.570 -0.242 0.000 2.308 301 I HA 0.210 4.382 4.170 0.005 0.000 0.293 301 I C 0.520 176.557 176.117 -0.133 0.000 1.078 301 I CA 0.567 61.720 61.300 -0.244 0.000 1.292 301 I CB 0.936 38.865 38.000 -0.119 0.000 1.423 301 I HN 0.592 nan 8.210 nan 0.000 0.493 302 S N 5.016 120.639 115.700 -0.129 0.000 2.566 302 S HA 0.197 4.670 4.470 0.005 0.000 0.324 302 S C 0.894 175.565 174.600 0.118 0.000 1.081 302 S CA -0.639 57.560 58.200 -0.003 0.000 1.105 302 S CB 1.159 64.349 63.200 -0.016 0.000 0.981 302 S HN 0.730 nan 8.310 nan 0.000 0.464 303 E N 3.169 123.419 120.200 0.082 0.000 2.072 303 E HA -0.189 4.164 4.350 0.005 0.000 0.191 303 E C 1.744 178.394 176.600 0.082 0.000 0.985 303 E CA 1.668 58.121 56.400 0.089 0.000 0.801 303 E CB -0.002 29.731 29.700 0.055 0.000 0.750 303 E HN 0.939 nan 8.360 nan 0.000 0.452 304 E N 0.335 120.574 120.200 0.065 0.000 2.204 304 E HA -0.183 4.169 4.350 0.005 0.000 0.195 304 E C 1.661 178.303 176.600 0.070 0.000 0.990 304 E CA 0.852 57.285 56.400 0.054 0.000 0.821 304 E CB -0.218 29.505 29.700 0.039 0.000 0.750 304 E HN 0.335 nan 8.360 nan 0.000 0.477 305 L N 0.325 121.618 121.223 0.117 0.000 2.629 305 L HA 0.273 4.616 4.340 0.005 0.000 0.230 305 L C 1.217 178.172 176.870 0.141 0.000 1.151 305 L CA 0.384 55.314 54.840 0.150 0.000 0.924 305 L CB 0.047 42.242 42.059 0.226 0.000 1.137 305 L HN 0.532 nan 8.230 nan 0.000 0.457 306 G N -0.424 108.435 108.800 0.098 0.000 2.175 306 G HA2 -0.286 3.677 3.960 0.005 0.000 0.244 306 G HA3 -0.286 3.677 3.960 0.005 0.000 0.244 306 G C 0.038 174.919 174.900 -0.031 0.000 0.982 306 G CA -0.503 44.596 45.100 -0.001 0.000 0.641 306 G HN 0.173 nan 8.290 nan 0.000 0.527 307 F N 1.867 121.812 119.950 -0.008 0.000 2.410 307 F HA 0.557 5.086 4.527 0.002 0.000 0.348 307 F C 0.978 176.773 175.800 -0.009 0.000 1.106 307 F CA -0.330 57.664 58.000 -0.010 0.000 1.163 307 F CB 1.160 40.153 39.000 -0.012 0.000 1.129 307 F HN -0.159 nan 8.300 nan 0.000 0.516 308 K N 3.293 123.778 120.400 0.142 0.000 2.159 308 K HA 0.234 4.557 4.320 0.005 0.000 0.266 308 K C 0.647 177.298 176.600 0.084 0.000 0.975 308 K CA -0.777 55.561 56.287 0.085 0.000 0.865 308 K CB 1.992 34.516 32.500 0.040 0.000 1.087 308 K HN 0.516 nan 8.250 nan 0.000 0.446 309 L N 3.891 125.149 121.223 0.058 0.000 2.131 309 L HA -0.175 4.168 4.340 0.005 0.000 0.210 309 L C 1.836 178.722 176.870 0.026 0.000 1.092 309 L CA 1.872 56.734 54.840 0.037 0.000 0.759 309 L CB -0.426 41.648 42.059 0.024 0.000 0.903 309 L HN 0.726 nan 8.230 nan 0.000 0.435 310 E N -1.674 118.540 120.200 0.023 0.000 2.265 310 E HA -0.201 4.152 4.350 0.005 0.000 0.196 310 E C 1.009 177.616 176.600 0.013 0.000 0.996 310 E CA 1.146 57.554 56.400 0.013 0.000 0.832 310 E CB -0.510 29.196 29.700 0.011 0.000 0.756 310 E HN 0.511 nan 8.360 nan 0.000 0.491 311 N N 0.937 119.652 118.700 0.025 0.000 2.336 311 N HA 0.132 4.875 4.740 0.005 0.000 0.189 311 N C 0.049 175.580 175.510 0.034 0.000 1.113 311 N CA 0.522 53.587 53.050 0.026 0.000 0.858 311 N CB 0.398 38.905 38.487 0.034 0.000 0.970 311 N HN 0.214 nan 8.380 nan 0.000 0.471 312 A N 0.770 123.606 122.820 0.027 0.000 2.425 312 A HA 0.417 4.740 4.320 0.005 0.000 0.242 312 A C 0.821 178.395 177.584 -0.017 0.000 1.077 312 A CA 0.061 52.106 52.037 0.013 0.000 0.781 312 A CB 0.131 19.125 19.000 -0.011 0.000 1.020 312 A HN 0.278 nan 8.150 nan 0.000 0.494 313 T N -1.015 113.522 114.554 -0.029 0.000 2.901 313 T HA 0.477 4.830 4.350 0.005 0.000 0.293 313 T C 0.604 175.246 174.700 -0.096 0.000 1.084 313 T CA -0.679 61.389 62.100 -0.053 0.000 1.008 313 T CB 0.749 69.602 68.868 -0.027 0.000 1.170 313 T HN 0.283 nan 8.240 nan 0.000 0.509 314 L N 1.799 122.939 121.223 -0.138 0.000 2.127 314 L HA -0.043 4.300 4.340 0.005 0.000 0.211 314 L C 2.788 179.583 176.870 -0.124 0.000 1.089 314 L CA 2.407 57.109 54.840 -0.229 0.000 0.757 314 L CB -1.060 40.855 42.059 -0.240 0.000 0.899 314 L HN 0.977 nan 8.230 nan 0.000 0.434 315 S N -2.441 113.227 115.700 -0.053 0.000 2.507 315 S HA -0.132 4.341 4.470 0.005 0.000 0.235 315 S C 1.734 176.329 174.600 -0.008 0.000 0.988 315 S CA 0.752 58.947 58.200 -0.009 0.000 0.944 315 S CB -0.460 62.742 63.200 0.004 0.000 0.762 315 S HN 0.464 nan 8.310 nan 0.000 0.526 316 M N 0.800 120.382 119.600 -0.030 0.000 2.556 316 M HA 0.329 4.811 4.480 0.005 0.000 0.245 316 M C -0.103 176.175 176.300 -0.037 0.000 1.128 316 M CA 0.246 55.525 55.300 -0.035 0.000 1.069 316 M CB -0.034 32.541 32.600 -0.042 0.000 1.469 316 M HN 0.250 nan 8.290 nan 0.000 0.494 317 L N 0.188 121.395 121.223 -0.027 0.000 2.371 317 L HA 0.401 4.744 4.340 0.005 0.000 0.272 317 L C 0.887 177.811 176.870 0.090 0.000 1.124 317 L CA -0.750 54.100 54.840 0.018 0.000 0.816 317 L CB 0.558 42.612 42.059 -0.008 0.000 1.129 317 L HN 0.073 nan 8.230 nan 0.000 0.448 318 G N 2.193 111.040 108.800 0.079 0.000 2.580 318 G HA2 0.576 4.539 3.960 0.005 0.000 0.278 318 G HA3 0.576 4.539 3.960 0.005 0.000 0.278 318 G C -0.509 174.460 174.900 0.114 0.000 1.212 318 G CA -0.580 44.561 45.100 0.067 0.000 0.939 318 G HN 0.618 nan 8.290 nan 0.000 0.513 319 R N -1.106 119.421 120.500 0.045 0.000 2.725 319 R HA 0.681 5.023 4.340 0.005 0.000 0.277 319 R C -0.954 175.328 176.300 -0.030 0.000 0.987 319 R CA -0.641 55.449 56.100 -0.017 0.000 0.901 319 R CB 2.476 32.745 30.300 -0.052 0.000 1.207 319 R HN 0.758 nan 8.270 nan 0.000 0.463 320 A N 1.049 123.837 122.820 -0.053 0.000 2.549 320 A HA 0.325 4.648 4.320 0.005 0.000 0.297 320 A C 0.035 177.590 177.584 -0.050 0.000 1.061 320 A CA -0.683 51.334 52.037 -0.032 0.000 0.690 320 A CB 1.668 20.666 19.000 -0.002 0.000 1.287 320 A HN 0.884 nan 8.150 nan 0.000 0.402 321 E N 0.112 120.292 120.200 -0.034 0.000 2.106 321 E HA -0.088 4.264 4.350 0.005 0.000 0.192 321 E C 0.733 177.316 176.600 -0.029 0.000 0.984 321 E CA 1.038 57.416 56.400 -0.036 0.000 0.806 321 E CB 0.213 29.899 29.700 -0.023 0.000 0.750 321 E HN 0.476 nan 8.360 nan 0.000 0.458 322 R N -0.036 120.456 120.500 -0.014 0.000 2.566 322 R HA 0.331 4.674 4.340 0.005 0.000 0.271 322 R C -1.994 174.310 176.300 0.007 0.000 1.071 322 R CA -0.352 55.744 56.100 -0.006 0.000 0.915 322 R CB 1.815 32.113 30.300 -0.003 0.000 1.228 322 R HN -0.147 nan 8.270 nan 0.000 0.449 323 V N 4.397 124.316 119.914 0.008 0.000 2.487 323 V HA 0.592 4.714 4.120 0.005 0.000 0.298 323 V C -0.349 175.752 176.094 0.012 0.000 1.028 323 V CA -0.819 61.491 62.300 0.016 0.000 0.860 323 V CB 1.686 33.523 31.823 0.024 0.000 0.991 323 V HN 0.617 nan 8.190 nan 0.000 0.427 324 R N 4.754 125.255 120.500 0.002 0.000 2.534 324 R HA 0.716 5.059 4.340 0.005 0.000 0.301 324 R C -1.745 174.545 176.300 -0.015 0.000 0.961 324 R CA -0.546 55.556 56.100 0.003 0.000 0.871 324 R CB 1.702 31.999 30.300 -0.005 0.000 1.170 324 R HN 0.750 nan 8.270 nan 0.000 0.446 325 I N 2.420 123.006 120.570 0.027 0.000 2.498 325 I HA 0.301 4.474 4.170 0.005 0.000 0.290 325 I C 0.293 176.445 176.117 0.059 0.000 1.032 325 I CA -0.595 60.718 61.300 0.022 0.000 1.073 325 I CB 2.451 40.529 38.000 0.131 0.000 1.251 325 I HN 0.455 nan 8.210 nan 0.000 0.426 326 T N 2.936 117.413 114.554 -0.128 0.000 2.844 326 T HA 0.227 4.579 4.350 0.005 0.000 0.274 326 T C 1.003 175.245 174.700 -0.764 0.000 0.991 326 T CA -0.602 61.370 62.100 -0.213 0.000 0.983 326 T CB 1.699 70.479 68.868 -0.146 0.000 1.310 326 T HN 0.626 nan 8.240 nan 0.000 0.596 327 K N 0.076 120.063 120.400 -0.689 0.000 2.288 327 K HA -0.052 4.270 4.320 0.005 0.000 0.201 327 K C 0.537 176.868 176.600 -0.448 0.000 1.048 327 K CA 1.430 57.240 56.287 -0.795 0.000 0.956 327 K CB 0.152 32.477 32.500 -0.292 0.000 0.746 327 K HN 0.360 nan 8.250 nan 0.000 0.461 328 D N 0.007 120.224 120.400 -0.305 0.000 2.479 328 D HA 0.014 4.657 4.640 0.005 0.000 0.221 328 D C -0.090 176.099 176.300 -0.185 0.000 1.104 328 D CA 0.322 54.207 54.000 -0.192 0.000 0.849 328 D CB 0.700 41.423 40.800 -0.128 0.000 1.072 328 D HN 0.468 nan 8.370 nan 0.000 0.502 329 E N -0.457 119.606 120.200 -0.229 0.000 2.433 329 E HA 0.544 4.897 4.350 0.005 0.000 0.278 329 E C -1.286 175.107 176.600 -0.344 0.000 0.976 329 E CA -0.758 55.482 56.400 -0.267 0.000 0.793 329 E CB 1.705 31.282 29.700 -0.204 0.000 1.311 329 E HN -0.333 nan 8.360 nan 0.000 0.460 330 T N 1.137 115.356 114.554 -0.558 0.000 2.848 330 T HA 0.480 4.832 4.350 0.005 0.000 0.285 330 T C -1.005 173.451 174.700 -0.407 0.000 0.995 330 T CA -0.599 61.168 62.100 -0.556 0.000 0.970 330 T CB 1.665 69.999 68.868 -0.891 0.000 0.976 330 T HN 0.457 nan 8.240 nan 0.000 0.441 331 T N 3.569 118.017 114.554 -0.175 0.000 2.792 331 T HA 0.575 4.928 4.350 0.005 0.000 0.280 331 T C -0.148 174.568 174.700 0.027 0.000 0.990 331 T CA -0.500 61.567 62.100 -0.055 0.000 0.960 331 T CB 0.619 69.460 68.868 -0.046 0.000 0.939 331 T HN 0.433 nan 8.240 nan 0.000 0.439 332 I N 3.350 123.988 120.570 0.114 0.000 2.330 332 I HA 0.452 4.624 4.170 0.005 0.000 0.289 332 I C -0.528 175.648 176.117 0.098 0.000 1.001 332 I CA -0.822 60.551 61.300 0.122 0.000 1.193 332 I CB 1.398 39.504 38.000 0.177 0.000 1.345 332 I HN 0.239 nan 8.210 nan 0.000 0.461 333 V N 5.026 124.973 119.914 0.054 0.000 2.555 333 V HA 0.568 4.691 4.120 0.005 0.000 0.302 333 V C 0.750 176.858 176.094 0.024 0.000 1.038 333 V CA -0.345 61.979 62.300 0.039 0.000 0.887 333 V CB 1.581 33.417 31.823 0.022 0.000 0.991 333 V HN 1.002 nan 8.190 nan 0.000 0.434 334 G N 3.792 112.605 108.800 0.023 0.000 2.314 334 G HA2 -0.140 3.823 3.960 0.005 0.000 0.292 334 G HA3 -0.140 3.823 3.960 0.005 0.000 0.292 334 G C 0.566 175.468 174.900 0.004 0.000 1.059 334 G CA 0.082 45.188 45.100 0.010 0.000 0.982 334 G HN 1.442 nan 8.290 nan 0.000 0.505 335 G N -0.609 108.199 108.800 0.012 0.000 2.562 335 G HA2 0.404 4.366 3.960 0.005 0.000 0.233 335 G HA3 0.404 4.366 3.960 0.005 0.000 0.233 335 G C 0.471 175.366 174.900 -0.008 0.000 1.266 335 G CA 0.253 45.353 45.100 0.000 0.000 0.852 335 G HN 0.606 nan 8.290 nan 0.000 0.581 336 K N 0.000 120.392 120.400 -0.014 0.000 2.780 336 K HA 0.000 4.323 4.320 0.005 0.000 0.191 336 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 336 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 336 K HN 0.000 nan 8.250 nan 0.000 0.543