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 1aih_1_A DATA FIRST_RESID 168 DATA SEQUENCE ETELAFLYER DIYRLLAECD NSRNPDLGLI VRICLATGAR WSEAETLTQS DATA SEQUENCE QVMPYKITFT NTKSKKNRTV PISDELFDML PKKRGRLFND AYESFENAVL DATA SEQUENCE RAEIELPKGQ LTHVLRHTFA SHFMMNGGNI LVLKEILGHS TIEMTMRYAH DATA SEQUENCE FAPSHLESAV KFNPLSNPAQ 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 168 E HA 0.000 nan 4.350 nan 0.000 0.291 168 E C 0.000 176.601 176.600 0.002 0.000 1.382 168 E CA 0.000 56.406 56.400 0.009 0.000 0.976 168 E CB 0.000 29.714 29.700 0.024 0.000 0.812 169 T N -1.604 112.943 114.554 -0.011 0.000 2.946 169 T HA -0.156 4.194 4.350 0.000 0.000 0.271 169 T C 0.826 175.508 174.700 -0.030 0.000 1.104 169 T CA 0.997 63.080 62.100 -0.028 0.000 1.114 169 T CB 0.451 69.295 68.868 -0.040 0.000 0.867 169 T HN 0.274 nan 8.240 nan 0.000 0.513 170 E N 0.897 121.095 120.200 -0.003 0.000 2.259 170 E HA 0.357 4.707 4.350 0.000 0.000 0.281 170 E C -0.711 175.914 176.600 0.042 0.000 1.027 170 E CA -0.606 55.807 56.400 0.022 0.000 0.838 170 E CB 0.525 30.255 29.700 0.051 0.000 1.066 170 E HN 0.382 nan 8.360 nan 0.000 0.401 171 L N 4.589 125.825 121.223 0.023 0.000 2.358 171 L HA 0.335 4.675 4.340 0.000 0.000 0.274 171 L C 0.401 177.385 176.870 0.189 0.000 1.136 171 L CA -0.694 54.099 54.840 -0.078 0.000 0.970 171 L CB 0.334 42.146 42.059 -0.412 0.000 1.314 171 L HN 0.604 nan 8.230 nan 0.000 0.427 172 A N 3.710 126.691 122.820 0.268 0.000 2.555 172 A HA 0.389 4.709 4.320 0.000 0.000 0.233 172 A C -0.353 177.479 177.584 0.413 0.000 1.060 172 A CA 0.407 52.597 52.037 0.255 0.000 0.759 172 A CB -0.024 19.060 19.000 0.139 0.000 0.995 172 A HN 0.612 nan 8.150 nan 0.000 0.506 173 F N -0.019 119.991 119.950 0.099 0.000 2.668 173 F HA 0.690 5.217 4.527 0.000 0.000 0.309 173 F C -1.217 174.547 175.800 -0.061 0.000 1.117 173 F CA -1.696 56.346 58.000 0.069 0.000 0.951 173 F CB 0.799 39.820 39.000 0.034 0.000 1.323 173 F HN 0.337 nan 8.300 nan 0.000 0.451 174 L N 2.288 123.533 121.223 0.037 0.000 2.379 174 L HA 0.441 4.781 4.340 0.000 0.000 0.269 174 L C -0.658 176.224 176.870 0.020 0.000 1.084 174 L CA -0.779 54.023 54.840 -0.063 0.000 0.802 174 L CB 0.688 42.768 42.059 0.034 0.000 1.175 174 L HN 0.729 nan 8.230 nan 0.000 0.448 175 Y N -0.118 120.232 120.300 0.083 0.000 2.453 175 Y HA 0.130 4.680 4.550 0.000 0.000 0.326 175 Y C 1.492 177.397 175.900 0.008 0.000 1.186 175 Y CA -0.451 57.739 58.100 0.149 0.000 1.200 175 Y CB 0.855 39.350 38.460 0.058 0.000 1.247 175 Y HN 0.722 nan 8.280 nan 0.000 0.482 176 E N 1.263 121.559 120.200 0.159 0.000 2.149 176 E HA -0.401 3.950 4.350 0.000 0.000 0.215 176 E C 2.051 178.487 176.600 -0.274 0.000 1.055 176 E CA 2.446 58.721 56.400 -0.208 0.000 0.870 176 E CB -0.047 29.587 29.700 -0.111 0.000 0.764 176 E HN 0.713 nan 8.360 nan 0.000 0.463 177 R N 0.001 120.480 120.500 -0.034 0.000 2.081 177 R HA -0.163 4.177 4.340 0.000 0.000 0.235 177 R C 2.002 178.323 176.300 0.036 0.000 1.131 177 R CA 1.930 58.046 56.100 0.026 0.000 0.960 177 R CB -0.111 30.220 30.300 0.051 0.000 0.856 177 R HN 0.332 nan 8.270 nan 0.000 0.436 178 D N 0.395 120.822 120.400 0.044 0.000 2.097 178 D HA -0.161 4.479 4.640 0.000 0.000 0.195 178 D C 1.985 178.305 176.300 0.033 0.000 0.989 178 D CA 1.270 55.297 54.000 0.045 0.000 0.827 178 D CB -0.214 40.615 40.800 0.049 0.000 0.966 178 D HN 0.279 nan 8.370 nan 0.000 0.456 179 I N 0.589 121.139 120.570 -0.033 0.000 2.145 179 I HA -0.332 3.838 4.170 0.000 0.000 0.244 179 I C 2.278 178.443 176.117 0.080 0.000 1.075 179 I CA 1.250 62.518 61.300 -0.053 0.000 1.332 179 I CB -0.255 37.595 38.000 -0.249 0.000 1.033 179 I HN 0.040 nan 8.210 nan 0.000 0.410 180 Y N 0.047 120.382 120.300 0.059 0.000 2.395 180 Y HA -0.076 4.475 4.550 0.000 0.000 0.293 180 Y C 2.586 178.514 175.900 0.046 0.000 1.123 180 Y CA 0.709 58.838 58.100 0.049 0.000 1.227 180 Y CB -0.794 37.693 38.460 0.045 0.000 1.012 180 Y HN 0.114 nan 8.280 nan 0.000 0.552 181 R N 0.071 120.684 120.500 0.188 0.000 2.115 181 R HA -0.076 4.264 4.340 0.000 0.000 0.226 181 R C 2.198 178.559 176.300 0.102 0.000 1.100 181 R CA 0.487 56.659 56.100 0.120 0.000 0.980 181 R CB -0.289 30.061 30.300 0.083 0.000 0.875 181 R HN 0.317 nan 8.270 nan 0.000 0.445 182 L N 0.912 122.201 121.223 0.110 0.000 2.027 182 L HA -0.176 4.164 4.340 0.000 0.000 0.206 182 L C 2.119 179.068 176.870 0.132 0.000 1.074 182 L CA 1.474 56.382 54.840 0.113 0.000 0.745 182 L CB -0.380 41.759 42.059 0.134 0.000 0.898 182 L HN 0.341 nan 8.230 nan 0.000 0.433 183 L N -0.203 121.109 121.223 0.148 0.000 1.989 183 L HA -0.240 4.100 4.340 0.000 0.000 0.211 183 L C 2.884 179.809 176.870 0.093 0.000 1.071 183 L CA 1.421 56.338 54.840 0.127 0.000 0.749 183 L CB -0.761 41.387 42.059 0.148 0.000 0.890 183 L HN 0.332 nan 8.230 nan 0.000 0.431 184 A N -0.292 122.581 122.820 0.089 0.000 1.903 184 A HA -0.250 4.070 4.320 0.000 0.000 0.219 184 A C 2.166 179.781 177.584 0.053 0.000 1.191 184 A CA 1.939 54.011 52.037 0.059 0.000 0.638 184 A CB -0.472 18.562 19.000 0.056 0.000 0.823 184 A HN 0.437 nan 8.150 nan 0.000 0.451 185 E N -0.621 119.615 120.200 0.060 0.000 2.106 185 E HA -0.149 4.201 4.350 0.000 0.000 0.192 185 E C 2.215 178.851 176.600 0.059 0.000 0.984 185 E CA 1.219 57.649 56.400 0.049 0.000 0.806 185 E CB -0.772 28.953 29.700 0.041 0.000 0.750 185 E HN 0.664 nan 8.360 nan 0.000 0.458 186 C N 1.348 120.698 119.300 0.083 0.000 2.425 186 C HA -0.112 4.348 4.460 0.000 0.000 0.277 186 C C 2.062 177.087 174.990 0.057 0.000 1.280 186 C CA 0.593 59.667 59.018 0.093 0.000 1.744 186 C CB -0.764 27.046 27.740 0.116 0.000 1.989 186 C HN 0.348 nan 8.230 nan 0.000 0.491 187 D N -0.022 120.406 120.400 0.046 0.000 2.371 187 D HA -0.052 4.588 4.640 0.000 0.000 0.221 187 D C 1.600 177.917 176.300 0.028 0.000 0.986 187 D CA 0.732 54.750 54.000 0.030 0.000 0.899 187 D CB -0.531 40.284 40.800 0.026 0.000 0.902 187 D HN 0.585 nan 8.370 nan 0.000 0.530 188 N N -0.161 118.558 118.700 0.032 0.000 2.204 188 N HA -0.017 4.723 4.740 0.000 0.000 0.219 188 N C -0.141 175.386 175.510 0.028 0.000 1.151 188 N CA -0.059 53.007 53.050 0.026 0.000 0.867 188 N CB 0.489 38.989 38.487 0.023 0.000 1.043 188 N HN -0.123 nan 8.380 nan 0.000 0.516 189 S N 0.414 116.135 115.700 0.035 0.000 2.572 189 S HA 0.151 4.621 4.470 0.000 0.000 0.279 189 S C 1.297 175.917 174.600 0.034 0.000 1.341 189 S CA -0.209 58.014 58.200 0.039 0.000 1.043 189 S CB 0.866 64.099 63.200 0.055 0.000 0.887 189 S HN 0.301 nan 8.310 nan 0.000 0.516 190 R N 1.878 122.397 120.500 0.032 0.000 2.328 190 R HA 0.028 4.368 4.340 0.000 0.000 0.207 190 R C 0.157 176.479 176.300 0.036 0.000 1.056 190 R CA 0.348 56.465 56.100 0.030 0.000 1.016 190 R CB -0.139 30.177 30.300 0.026 0.000 0.872 190 R HN 0.458 nan 8.270 nan 0.000 0.471 191 N N 0.991 119.717 118.700 0.043 0.000 2.546 191 N HA 0.083 4.823 4.740 0.000 0.000 0.238 191 N C -1.907 173.629 175.510 0.042 0.000 0.984 191 N CA -2.197 50.883 53.050 0.050 0.000 0.935 191 N CB 1.471 39.997 38.487 0.066 0.000 1.122 191 N HN -0.106 nan 8.380 nan 0.000 0.510 192 P HA -0.043 nan 4.420 nan 0.000 0.231 192 P C -0.168 177.155 177.300 0.038 0.000 1.158 192 P CA 0.877 64.000 63.100 0.038 0.000 0.763 192 P CB 0.615 32.340 31.700 0.041 0.000 0.805 193 D N -1.024 119.398 120.400 0.036 0.000 2.366 193 D HA 0.000 4.640 4.640 0.000 0.000 0.205 193 D C 1.869 178.042 176.300 -0.211 0.000 1.022 193 D CA -0.043 53.950 54.000 -0.011 0.000 0.868 193 D CB -0.433 40.437 40.800 0.117 0.000 0.953 193 D HN 0.052 nan 8.370 nan 0.000 0.514 194 L N 1.821 122.986 121.223 -0.098 0.000 1.971 194 L HA -0.096 4.244 4.340 0.000 0.000 0.215 194 L C 2.264 179.044 176.870 -0.150 0.000 1.072 194 L CA 2.327 57.113 54.840 -0.091 0.000 0.758 194 L CB -1.187 40.901 42.059 0.047 0.000 0.889 194 L HN 0.108 nan 8.230 nan 0.000 0.433 195 G N -0.365 108.389 108.800 -0.078 0.000 2.574 195 G HA2 -0.332 3.628 3.960 0.000 0.000 0.220 195 G HA3 -0.332 3.628 3.960 0.000 0.000 0.220 195 G C 1.615 176.434 174.900 -0.134 0.000 1.173 195 G CA 1.555 46.617 45.100 -0.064 0.000 0.772 195 G HN 0.490 nan 8.290 nan 0.000 0.585 196 L N 0.059 121.157 121.223 -0.207 0.000 2.083 196 L HA -0.000 4.340 4.340 0.000 0.000 0.209 196 L C 2.899 179.494 176.870 -0.458 0.000 1.083 196 L CA 0.628 55.312 54.840 -0.262 0.000 0.752 196 L CB -0.411 41.528 42.059 -0.200 0.000 0.899 196 L HN 0.232 nan 8.230 nan 0.000 0.433 197 I N -0.830 119.308 120.570 -0.720 0.000 2.202 197 I HA -0.234 3.936 4.170 0.000 0.000 0.242 197 I C 2.485 178.281 176.117 -0.535 0.000 1.091 197 I CA 0.972 61.791 61.300 -0.802 0.000 1.368 197 I CB -0.379 37.020 38.000 -1.001 0.000 1.058 197 I HN 0.010 nan 8.210 nan 0.000 0.410 198 V N 0.979 120.671 119.914 -0.370 0.000 2.295 198 V HA -0.274 3.846 4.120 0.000 0.000 0.246 198 V C 2.594 178.621 176.094 -0.112 0.000 1.049 198 V CA 1.866 64.049 62.300 -0.195 0.000 1.024 198 V CB -0.814 30.962 31.823 -0.078 0.000 0.648 198 V HN 0.365 nan 8.190 nan 0.000 0.447 199 R N -0.341 120.100 120.500 -0.097 0.000 2.091 199 R HA -0.121 4.219 4.340 0.000 0.000 0.238 199 R C 2.268 178.548 176.300 -0.034 0.000 1.136 199 R CA 1.773 57.854 56.100 -0.032 0.000 0.959 199 R CB -0.458 29.831 30.300 -0.019 0.000 0.856 199 R HN 0.449 nan 8.270 nan 0.000 0.437 200 I N 0.002 120.521 120.570 -0.085 0.000 2.226 200 I HA -0.358 3.812 4.170 0.000 0.000 0.245 200 I C 2.429 178.503 176.117 -0.072 0.000 1.100 200 I CA 1.017 62.291 61.300 -0.043 0.000 1.374 200 I CB -0.344 37.635 38.000 -0.035 0.000 1.057 200 I HN 0.297 nan 8.210 nan 0.000 0.413 201 C N 0.652 119.873 119.300 -0.131 0.000 2.432 201 C HA -0.147 4.313 4.460 0.000 0.000 0.277 201 C C 2.753 177.698 174.990 -0.076 0.000 1.249 201 C CA 0.694 59.629 59.018 -0.138 0.000 1.725 201 C CB -0.931 26.743 27.740 -0.109 0.000 2.028 201 C HN 0.443 nan 8.230 nan 0.000 0.477 202 L N 0.745 121.973 121.223 0.009 0.000 2.131 202 L HA -0.128 4.212 4.340 0.000 0.000 0.210 202 L C 2.714 179.706 176.870 0.203 0.000 1.092 202 L CA 1.569 56.475 54.840 0.110 0.000 0.759 202 L CB -0.538 41.572 42.059 0.087 0.000 0.903 202 L HN 0.351 nan 8.230 nan 0.000 0.435 203 A N -0.894 121.983 122.820 0.096 0.000 2.072 203 A HA -0.069 4.251 4.320 0.000 0.000 0.216 203 A C 2.104 179.667 177.584 -0.034 0.000 1.156 203 A CA 1.593 53.709 52.037 0.131 0.000 0.701 203 A CB -0.368 18.687 19.000 0.093 0.000 0.816 203 A HN 0.487 nan 8.150 nan 0.000 0.458 204 T N -6.646 107.683 114.554 -0.374 0.000 2.966 204 T HA 0.431 4.781 4.350 0.000 0.000 0.254 204 T C 1.356 175.230 174.700 -1.378 0.000 0.961 204 T CA 1.058 62.733 62.100 -0.708 0.000 0.915 204 T CB 0.337 69.092 68.868 -0.187 0.000 1.186 204 T HN 1.604 nan 8.240 nan 0.000 0.505 205 G N 1.898 110.040 108.800 -1.097 0.000 2.141 205 G HA2 0.018 3.978 3.960 0.000 0.000 0.242 205 G HA3 0.018 3.978 3.960 0.000 0.000 0.242 205 G C 0.371 174.988 174.900 -0.471 0.000 0.982 205 G CA -0.024 44.630 45.100 -0.742 0.000 0.662 205 G HN 1.214 nan 8.290 nan 0.000 0.527 206 A N 0.007 122.503 122.820 -0.539 0.000 2.466 206 A HA 0.610 4.930 4.320 0.000 0.000 0.238 206 A C 0.966 178.332 177.584 -0.364 0.000 1.074 206 A CA 0.442 52.081 52.037 -0.663 0.000 0.774 206 A CB 0.226 18.667 19.000 -0.931 0.000 1.015 206 A HN 0.618 nan 8.150 nan 0.000 0.498 207 R N 0.827 121.136 120.500 -0.317 0.000 2.539 207 R HA 0.013 4.353 4.340 0.000 0.000 0.275 207 R C 1.152 177.411 176.300 -0.069 0.000 1.077 207 R CA -0.446 55.587 56.100 -0.112 0.000 1.097 207 R CB 0.509 30.768 30.300 -0.068 0.000 1.018 207 R HN 0.976 nan 8.270 nan 0.000 0.483 208 W N 2.577 123.795 121.300 -0.136 0.000 2.290 208 W HA -0.340 4.320 4.660 0.000 0.000 0.328 208 W C 1.744 178.212 176.519 -0.086 0.000 1.272 208 W CA 2.773 60.050 57.345 -0.112 0.000 1.262 208 W CB -0.462 28.964 29.460 -0.056 0.000 1.151 208 W HN 0.701 nan 8.180 nan 0.000 0.473 209 S N 0.281 115.998 115.700 0.029 0.000 2.370 209 S HA -0.263 4.207 4.470 0.000 0.000 0.226 209 S C 1.504 176.049 174.600 -0.091 0.000 1.033 209 S CA 1.645 59.822 58.200 -0.039 0.000 1.011 209 S CB -1.004 62.215 63.200 0.032 0.000 0.852 209 S HN 0.459 nan 8.310 nan 0.000 0.457 210 E N 1.816 121.959 120.200 -0.094 0.000 2.130 210 E HA -0.152 4.199 4.350 0.000 0.000 0.196 210 E C 2.287 178.909 176.600 0.037 0.000 0.998 210 E CA 1.327 57.696 56.400 -0.052 0.000 0.806 210 E CB -0.364 29.173 29.700 -0.273 0.000 0.738 210 E HN 0.773 nan 8.360 nan 0.000 0.459 211 A N 0.825 123.568 122.820 -0.127 0.000 1.997 211 A HA -0.078 4.242 4.320 0.000 0.000 0.212 211 A C 1.953 179.457 177.584 -0.133 0.000 1.178 211 A CA 0.517 52.507 52.037 -0.080 0.000 0.698 211 A CB -0.047 18.797 19.000 -0.261 0.000 0.842 211 A HN 0.141 nan 8.150 nan 0.000 0.458 212 E N 0.117 120.111 120.200 -0.343 0.000 2.106 212 E HA -0.151 4.199 4.350 0.000 0.000 0.192 212 E C 1.660 178.280 176.600 0.033 0.000 0.984 212 E CA 1.615 57.851 56.400 -0.274 0.000 0.806 212 E CB -0.006 29.441 29.700 -0.422 0.000 0.750 212 E HN 0.672 nan 8.360 nan 0.000 0.458 213 T N -1.018 113.546 114.554 0.017 0.000 3.122 213 T HA 0.124 4.474 4.350 0.000 0.000 0.250 213 T C 0.606 175.322 174.700 0.027 0.000 1.067 213 T CA -0.489 61.632 62.100 0.035 0.000 0.966 213 T CB -0.052 68.828 68.868 0.019 0.000 1.002 213 T HN -0.032 nan 8.240 nan 0.000 0.542 214 L N 4.318 125.581 121.223 0.065 0.000 2.593 214 L HA 0.250 4.590 4.340 0.000 0.000 0.287 214 L C 0.626 177.425 176.870 -0.120 0.000 1.243 214 L CA 0.890 55.734 54.840 0.007 0.000 0.890 214 L CB 0.314 42.426 42.059 0.088 0.000 1.134 214 L HN 0.552 nan 8.230 nan 0.000 0.502 215 T N 0.927 115.411 114.554 -0.117 0.000 2.918 215 T HA 0.303 4.653 4.350 0.000 0.000 0.286 215 T C 0.543 175.148 174.700 -0.158 0.000 1.026 215 T CA -0.593 61.423 62.100 -0.142 0.000 1.031 215 T CB 1.511 70.321 68.868 -0.096 0.000 1.046 215 T HN 0.575 nan 8.240 nan 0.000 0.479 216 Q N 1.747 121.447 119.800 -0.168 0.000 2.248 216 Q HA -0.140 4.201 4.340 0.000 0.000 0.208 216 Q C 2.019 177.947 176.000 -0.120 0.000 0.984 216 Q CA 2.348 58.056 55.803 -0.159 0.000 0.875 216 Q CB -0.785 27.864 28.738 -0.148 0.000 0.910 216 Q HN 0.883 nan 8.270 nan 0.000 0.433 217 S N -1.263 114.376 115.700 -0.103 0.000 2.561 217 S HA -0.032 4.438 4.470 0.000 0.000 0.225 217 S C 1.357 175.901 174.600 -0.094 0.000 0.977 217 S CA 0.482 58.631 58.200 -0.084 0.000 0.926 217 S CB -0.011 63.147 63.200 -0.071 0.000 0.769 217 S HN 0.495 nan 8.310 nan 0.000 0.533 218 Q N 0.605 120.333 119.800 -0.119 0.000 2.402 218 Q HA 0.237 4.577 4.340 0.000 0.000 0.206 218 Q C -0.221 175.685 176.000 -0.156 0.000 0.919 218 Q CA 0.148 55.857 55.803 -0.157 0.000 0.923 218 Q CB 0.365 28.981 28.738 -0.203 0.000 1.048 218 Q HN 0.401 nan 8.270 nan 0.000 0.515 219 V N 1.570 121.415 119.914 -0.114 0.000 2.509 219 V HA 0.404 4.524 4.120 0.000 0.000 0.284 219 V C -0.223 175.884 176.094 0.021 0.000 1.047 219 V CA -0.166 62.102 62.300 -0.052 0.000 0.952 219 V CB 1.350 33.119 31.823 -0.090 0.000 0.988 219 V HN 0.238 nan 8.190 nan 0.000 0.469 220 M N 4.863 124.525 119.600 0.104 0.000 2.578 220 M HA 0.462 4.942 4.480 0.000 0.000 0.276 220 M C -2.872 173.390 176.300 -0.064 0.000 1.245 220 M CA -1.881 53.450 55.300 0.052 0.000 0.871 220 M CB 3.055 35.624 32.600 -0.052 0.000 1.722 220 M HN 0.322 nan 8.290 nan 0.000 0.473 221 P HA -0.035 nan 4.420 nan 0.000 0.235 221 P C -1.629 174.953 177.300 -1.196 0.000 1.080 221 P CA 1.121 63.384 63.100 -1.396 0.000 1.096 221 P CB -0.630 30.477 31.700 -0.988 0.000 1.085 222 Y N 0.973 120.918 120.300 -0.592 0.000 3.755 222 Y HA -0.238 4.312 4.550 0.000 0.000 0.230 222 Y C 0.647 176.503 175.900 -0.073 0.000 1.363 222 Y CA 0.003 57.965 58.100 -0.229 0.000 1.814 222 Y CB -2.651 35.675 38.460 -0.223 0.000 1.574 222 Y HN 0.409 nan 8.280 nan 0.000 0.650 223 K N -1.118 119.324 120.400 0.071 0.000 2.703 223 K HA 0.829 5.149 4.320 0.000 0.000 0.285 223 K C -1.445 175.139 176.600 -0.027 0.000 1.014 223 K CA -1.075 55.226 56.287 0.024 0.000 0.858 223 K CB 1.645 34.138 32.500 -0.012 0.000 1.467 223 K HN 0.106 nan 8.250 nan 0.000 0.383 224 I N 1.069 121.565 120.570 -0.123 0.000 2.686 224 I HA 0.327 4.497 4.170 0.000 0.000 0.295 224 I C -0.911 174.921 176.117 -0.474 0.000 1.114 224 I CA -0.982 60.129 61.300 -0.315 0.000 1.038 224 I CB 2.694 40.428 38.000 -0.443 0.000 1.238 224 I HN 0.635 nan 8.210 nan 0.000 0.420 225 T N 5.027 119.271 114.554 -0.517 0.000 2.807 225 T HA 0.610 4.960 4.350 0.000 0.000 0.279 225 T C -0.801 173.569 174.700 -0.550 0.000 0.993 225 T CA -0.316 61.538 62.100 -0.410 0.000 0.970 225 T CB 0.755 69.505 68.868 -0.197 0.000 0.950 225 T HN 0.113 nan 8.240 nan 0.000 0.441 226 F N 1.586 121.507 119.950 -0.048 0.000 2.480 226 F HA 0.715 5.242 4.527 0.000 0.000 0.329 226 F C 0.773 176.550 175.800 -0.038 0.000 1.091 226 F CA -0.722 57.249 58.000 -0.049 0.000 0.972 226 F CB 2.235 41.197 39.000 -0.064 0.000 1.150 226 F HN 0.419 nan 8.300 nan 0.000 0.467 227 T N 1.601 116.243 114.554 0.147 0.000 2.982 227 T HA 0.284 4.634 4.350 0.000 0.000 0.321 227 T C -0.332 174.406 174.700 0.063 0.000 1.229 227 T CA -0.540 61.605 62.100 0.077 0.000 1.044 227 T CB 1.453 70.339 68.868 0.031 0.000 1.184 227 T HN 0.589 nan 8.240 nan 0.000 0.477 228 N N 1.568 120.296 118.700 0.046 0.000 2.523 228 N HA 0.281 5.021 4.740 0.000 0.000 0.209 228 N C 0.033 175.557 175.510 0.024 0.000 1.039 228 N CA 0.764 53.835 53.050 0.035 0.000 1.002 228 N CB 0.773 39.279 38.487 0.031 0.000 1.270 228 N HN 0.775 nan 8.380 nan 0.000 0.481 229 T N 0.002 114.569 114.554 0.022 0.000 2.907 229 T HA 0.413 4.763 4.350 0.000 0.000 0.292 229 T C 1.042 175.751 174.700 0.015 0.000 1.043 229 T CA -0.332 61.777 62.100 0.015 0.000 1.003 229 T CB 2.019 70.896 68.868 0.014 0.000 1.084 229 T HN 0.232 nan 8.240 nan 0.000 0.483 230 K N 0.521 120.927 120.400 0.010 0.000 2.228 230 K HA -0.074 4.246 4.320 0.000 0.000 0.205 230 K C 1.355 177.962 176.600 0.011 0.000 1.045 230 K CA 1.748 58.039 56.287 0.008 0.000 0.931 230 K CB -1.275 31.227 32.500 0.004 0.000 0.727 230 K HN 0.673 nan 8.250 nan 0.000 0.458 231 S N 1.534 117.241 115.700 0.012 0.000 3.442 231 S HA 0.393 4.863 4.470 0.000 0.000 0.237 231 S C 0.528 175.139 174.600 0.018 0.000 0.992 231 S CA 0.534 58.742 58.200 0.014 0.000 1.381 231 S CB -1.772 61.437 63.200 0.015 0.000 1.566 231 S HN 1.064 nan 8.310 nan 0.000 0.559 232 K N -0.481 119.929 120.400 0.017 0.000 5.387 232 K HA 0.091 4.411 4.320 0.000 0.000 0.360 232 K C 0.100 176.715 176.600 0.025 0.000 0.847 232 K CA 1.378 57.677 56.287 0.020 0.000 1.065 232 K CB -2.627 29.885 32.500 0.020 0.000 1.922 232 K HN 1.446 nan 8.250 nan 0.000 0.376 233 K N 1.705 122.121 120.400 0.027 0.000 3.302 233 K HA 0.360 4.680 4.320 0.000 0.000 0.186 233 K C -0.707 175.918 176.600 0.041 0.000 1.232 233 K CA -0.025 56.283 56.287 0.036 0.000 0.756 233 K CB -0.252 32.270 32.500 0.036 0.000 1.076 233 K HN 0.793 nan 8.250 nan 0.000 0.544 234 N N 1.870 120.591 118.700 0.035 0.000 2.617 234 N HA 0.395 5.135 4.740 0.000 0.000 0.263 234 N C -1.167 174.362 175.510 0.031 0.000 1.074 234 N CA -0.439 52.629 53.050 0.029 0.000 0.841 234 N CB 1.645 40.139 38.487 0.011 0.000 1.221 234 N HN 0.460 nan 8.380 nan 0.000 0.529 235 R N 0.116 120.651 120.500 0.058 0.000 2.711 235 R HA 0.612 4.952 4.340 0.000 0.000 0.284 235 R C -0.496 175.825 176.300 0.035 0.000 0.968 235 R CA -0.565 55.571 56.100 0.059 0.000 0.924 235 R CB 1.752 32.112 30.300 0.101 0.000 1.162 235 R HN 0.116 nan 8.270 nan 0.000 0.465 236 T N 1.470 116.028 114.554 0.007 0.000 2.864 236 T HA 0.341 4.691 4.350 0.000 0.000 0.299 236 T C -0.851 173.843 174.700 -0.010 0.000 1.011 236 T CA -0.644 61.432 62.100 -0.040 0.000 0.975 236 T CB 1.279 70.121 68.868 -0.043 0.000 0.962 236 T HN 0.157 nan 8.240 nan 0.000 0.448 237 V N 6.084 125.990 119.914 -0.012 0.000 2.357 237 V HA 0.367 4.487 4.120 0.000 0.000 0.284 237 V C -2.331 173.774 176.094 0.017 0.000 1.018 237 V CA -2.359 59.956 62.300 0.024 0.000 0.841 237 V CB 1.317 33.187 31.823 0.078 0.000 0.991 237 V HN 0.624 nan 8.190 nan 0.000 0.437 238 P HA 0.298 nan 4.420 nan 0.000 0.268 238 P C -0.387 176.963 177.300 0.083 0.000 1.204 238 P CA 0.228 63.364 63.100 0.061 0.000 0.768 238 P CB 0.512 32.252 31.700 0.067 0.000 0.842 239 I N -1.022 119.612 120.570 0.105 0.000 3.206 239 I HA 0.683 4.853 4.170 0.000 0.000 0.313 239 I C -0.070 176.119 176.117 0.121 0.000 1.103 239 I CA -1.247 60.127 61.300 0.123 0.000 0.985 239 I CB 2.141 40.227 38.000 0.144 0.000 1.240 239 I HN 0.223 nan 8.210 nan 0.000 0.464 240 S N 0.363 116.126 115.700 0.105 0.000 2.632 240 S HA 0.089 4.559 4.470 0.000 0.000 0.267 240 S C 0.738 175.383 174.600 0.075 0.000 1.276 240 S CA -0.072 58.153 58.200 0.042 0.000 0.998 240 S CB 1.316 64.539 63.200 0.039 0.000 0.953 240 S HN 0.890 nan 8.310 nan 0.000 0.547 241 D N 0.462 120.793 120.400 -0.115 0.000 2.123 241 D HA -0.202 4.438 4.640 0.000 0.000 0.196 241 D C 1.545 177.952 176.300 0.178 0.000 0.992 241 D CA 1.414 55.359 54.000 -0.091 0.000 0.833 241 D CB -0.154 40.410 40.800 -0.393 0.000 0.954 241 D HN 0.765 nan 8.370 nan 0.000 0.455 242 E N 0.386 120.638 120.200 0.086 0.000 2.049 242 E HA -0.180 4.170 4.350 0.000 0.000 0.198 242 E C 2.398 179.079 176.600 0.135 0.000 1.007 242 E CA 0.573 57.033 56.400 0.099 0.000 0.809 242 E CB -0.208 29.525 29.700 0.056 0.000 0.749 242 E HN 0.363 nan 8.360 nan 0.000 0.450 243 L N 0.183 121.493 121.223 0.145 0.000 1.994 243 L HA -0.191 4.149 4.340 0.000 0.000 0.208 243 L C 2.515 179.493 176.870 0.179 0.000 1.071 243 L CA 1.323 56.247 54.840 0.139 0.000 0.745 243 L CB -0.439 41.698 42.059 0.131 0.000 0.892 243 L HN 0.169 nan 8.230 nan 0.000 0.431 244 F N 1.501 121.516 119.950 0.108 0.000 2.063 244 F HA -0.359 4.169 4.527 0.000 0.000 0.298 244 F C 2.095 177.942 175.800 0.079 0.000 1.109 244 F CA 2.287 60.351 58.000 0.107 0.000 1.212 244 F CB -0.382 38.743 39.000 0.208 0.000 0.973 244 F HN 0.215 nan 8.300 nan 0.000 0.480 245 D N 0.010 120.580 120.400 0.284 0.000 2.309 245 D HA -0.168 4.472 4.640 0.000 0.000 0.212 245 D C 2.184 178.478 176.300 -0.009 0.000 0.968 245 D CA 1.264 55.335 54.000 0.118 0.000 0.882 245 D CB -0.268 40.660 40.800 0.214 0.000 0.918 245 D HN 0.441 nan 8.370 nan 0.000 0.503 246 M N -0.179 119.425 119.600 0.005 0.000 2.447 246 M HA 0.046 4.526 4.480 0.000 0.000 0.264 246 M C 0.670 176.954 176.300 -0.026 0.000 1.095 246 M CA 0.241 55.542 55.300 0.001 0.000 1.125 246 M CB 0.224 32.843 32.600 0.032 0.000 1.389 246 M HN -0.115 nan 8.290 nan 0.000 0.459 247 L N 2.723 123.894 121.223 -0.087 0.000 2.483 247 L HA 0.099 4.439 4.340 0.000 0.000 0.276 247 L C -1.812 174.965 176.870 -0.154 0.000 1.213 247 L CA -1.589 53.189 54.840 -0.102 0.000 0.843 247 L CB -0.568 41.368 42.059 -0.204 0.000 1.107 247 L HN -0.054 nan 8.230 nan 0.000 0.487 248 P HA 0.067 nan 4.420 nan 0.000 0.271 248 P C -0.461 176.720 177.300 -0.197 0.000 1.216 248 P CA -0.386 62.623 63.100 -0.151 0.000 0.776 248 P CB 0.889 32.488 31.700 -0.169 0.000 0.881 249 K N 1.392 121.697 120.400 -0.157 0.000 2.418 249 K HA -0.012 4.308 4.320 0.000 0.000 0.195 249 K C 0.761 177.280 176.600 -0.134 0.000 1.035 249 K CA 0.706 56.901 56.287 -0.153 0.000 1.003 249 K CB -0.385 32.047 32.500 -0.114 0.000 0.793 249 K HN 0.575 nan 8.250 nan 0.000 0.494 250 K N 1.063 121.385 120.400 -0.130 0.000 2.336 250 K HA 0.071 4.391 4.320 0.000 0.000 0.262 250 K C 0.430 176.951 176.600 -0.131 0.000 0.992 250 K CA -0.240 55.978 56.287 -0.115 0.000 0.927 250 K CB 0.416 32.854 32.500 -0.104 0.000 0.956 250 K HN -0.293 nan 8.250 nan 0.000 0.495 251 R N 0.524 120.962 120.500 -0.104 0.000 2.583 251 R HA 0.436 4.776 4.340 0.000 0.000 0.268 251 R C 0.983 177.218 176.300 -0.108 0.000 1.101 251 R CA 0.544 56.583 56.100 -0.102 0.000 1.180 251 R CB 0.263 30.517 30.300 -0.076 0.000 1.128 251 R HN 0.989 nan 8.270 nan 0.000 0.568 252 G N 1.190 109.929 108.800 -0.103 0.000 2.509 252 G HA2 -0.313 3.647 3.960 0.000 0.000 0.259 252 G HA3 -0.313 3.647 3.960 0.000 0.000 0.259 252 G C -0.581 174.240 174.900 -0.132 0.000 1.169 252 G CA -0.220 44.822 45.100 -0.098 0.000 0.953 252 G HN 0.519 nan 8.290 nan 0.000 0.563 253 R N 0.750 121.176 120.500 -0.125 0.000 2.296 253 R HA 0.389 4.729 4.340 0.000 0.000 0.323 253 R C 1.765 177.906 176.300 -0.264 0.000 1.067 253 R CA -0.246 55.759 56.100 -0.160 0.000 0.946 253 R CB 0.318 30.564 30.300 -0.089 0.000 0.991 253 R HN 0.444 nan 8.270 nan 0.000 0.448 254 L N 3.446 124.380 121.223 -0.482 0.000 2.131 254 L HA -0.076 4.264 4.340 0.000 0.000 0.210 254 L C 0.128 176.470 176.870 -0.880 0.000 1.092 254 L CA 1.366 55.707 54.840 -0.832 0.000 0.759 254 L CB -0.189 41.049 42.059 -1.369 0.000 0.903 254 L HN 0.430 nan 8.230 nan 0.000 0.435 255 F N -2.449 117.462 119.950 -0.065 0.000 2.650 255 F HA 0.429 4.956 4.527 0.000 0.000 0.320 255 F C 0.120 175.896 175.800 -0.039 0.000 1.091 255 F CA -1.382 56.584 58.000 -0.056 0.000 0.962 255 F CB 0.456 39.408 39.000 -0.079 0.000 1.363 255 F HN -0.268 nan 8.300 nan 0.000 0.482 256 N N 0.095 118.911 118.700 0.195 0.000 2.447 256 N HA 0.192 4.932 4.740 0.000 0.000 0.271 256 N C -1.188 174.401 175.510 0.131 0.000 1.226 256 N CA -0.544 52.578 53.050 0.119 0.000 0.980 256 N CB 0.544 39.087 38.487 0.093 0.000 1.206 256 N HN 0.516 nan 8.380 nan 0.000 0.558 257 D N 0.278 120.749 120.400 0.118 0.000 2.443 257 D HA 0.208 4.848 4.640 0.000 0.000 0.239 257 D C 0.203 176.613 176.300 0.184 0.000 1.136 257 D CA 0.222 54.314 54.000 0.155 0.000 0.879 257 D CB 0.738 41.630 40.800 0.152 0.000 1.195 257 D HN 0.566 nan 8.370 nan 0.000 0.443 258 A N 2.243 125.227 122.820 0.274 0.000 2.600 258 A HA -0.010 4.310 4.320 0.000 0.000 0.252 258 A C 1.287 179.157 177.584 0.478 0.000 1.200 258 A CA -0.387 51.832 52.037 0.303 0.000 0.981 258 A CB -0.300 18.811 19.000 0.185 0.000 1.207 258 A HN 0.529 nan 8.150 nan 0.000 0.577 259 Y N 1.618 122.198 120.300 0.465 0.000 2.114 259 Y HA -0.293 4.257 4.550 0.000 0.000 0.282 259 Y C 2.251 178.197 175.900 0.076 0.000 1.165 259 Y CA 2.679 60.889 58.100 0.184 0.000 1.148 259 Y CB -0.031 38.452 38.460 0.038 0.000 0.972 259 Y HN 0.442 nan 8.280 nan 0.000 0.504 260 E N -0.315 119.979 120.200 0.156 0.000 2.130 260 E HA -0.190 4.160 4.350 0.000 0.000 0.196 260 E C 2.172 178.759 176.600 -0.022 0.000 0.998 260 E CA 1.980 58.403 56.400 0.038 0.000 0.806 260 E CB -0.449 29.306 29.700 0.092 0.000 0.738 260 E HN 0.418 nan 8.360 nan 0.000 0.459 261 S N -0.375 115.357 115.700 0.053 0.000 2.428 261 S HA -0.051 4.420 4.470 0.000 0.000 0.230 261 S C 1.391 176.028 174.600 0.062 0.000 1.014 261 S CA 0.664 58.898 58.200 0.056 0.000 0.957 261 S CB -0.438 62.819 63.200 0.096 0.000 0.784 261 S HN 0.373 nan 8.310 nan 0.000 0.499 262 F N 2.947 122.790 119.950 -0.180 0.000 2.051 262 F HA -0.118 4.409 4.527 0.000 0.000 0.296 262 F C 2.041 177.645 175.800 -0.326 0.000 1.122 262 F CA 1.483 59.316 58.000 -0.279 0.000 1.201 262 F CB -0.976 37.657 39.000 -0.611 0.000 0.978 262 F HN 0.227 nan 8.300 nan 0.000 0.472 263 E N -0.238 119.652 120.200 -0.517 0.000 2.147 263 E HA -0.329 4.021 4.350 0.000 0.000 0.199 263 E C 1.956 178.368 176.600 -0.314 0.000 1.005 263 E CA 1.714 57.807 56.400 -0.512 0.000 0.810 263 E CB -0.564 28.909 29.700 -0.379 0.000 0.736 263 E HN 0.508 nan 8.360 nan 0.000 0.460 264 N N 0.071 118.655 118.700 -0.193 0.000 2.142 264 N HA -0.116 4.625 4.740 0.000 0.000 0.186 264 N C 1.681 177.132 175.510 -0.098 0.000 1.023 264 N CA 1.243 54.226 53.050 -0.113 0.000 0.852 264 N CB -0.005 38.449 38.487 -0.056 0.000 0.998 264 N HN 0.190 nan 8.380 nan 0.000 0.424 265 A N -0.022 122.748 122.820 -0.084 0.000 1.855 265 A HA -0.069 4.251 4.320 0.000 0.000 0.215 265 A C 2.313 179.838 177.584 -0.099 0.000 1.191 265 A CA 1.280 53.295 52.037 -0.037 0.000 0.613 265 A CB -1.145 17.896 19.000 0.069 0.000 0.829 265 A HN 0.214 nan 8.150 nan 0.000 0.442 266 V N 0.437 120.204 119.914 -0.244 0.000 2.324 266 V HA -0.262 3.858 4.120 0.000 0.000 0.250 266 V C 2.404 178.391 176.094 -0.179 0.000 1.060 266 V CA 2.252 64.382 62.300 -0.283 0.000 1.042 266 V CB -0.460 31.028 31.823 -0.558 0.000 0.650 266 V HN 0.572 nan 8.190 nan 0.000 0.450 267 L N -0.690 120.432 121.223 -0.169 0.000 2.046 267 L HA -0.167 4.173 4.340 0.000 0.000 0.208 267 L C 2.778 179.606 176.870 -0.071 0.000 1.077 267 L CA 2.021 56.794 54.840 -0.112 0.000 0.747 267 L CB -0.711 41.286 42.059 -0.102 0.000 0.896 267 L HN 0.269 nan 8.230 nan 0.000 0.432 268 R N 0.014 120.479 120.500 -0.059 0.000 2.152 268 R HA -0.077 4.264 4.340 0.000 0.000 0.232 268 R C 1.990 178.277 176.300 -0.021 0.000 1.117 268 R CA 1.086 57.167 56.100 -0.032 0.000 0.981 268 R CB -0.265 30.023 30.300 -0.020 0.000 0.870 268 R HN 0.295 nan 8.270 nan 0.000 0.451 269 A N 0.916 123.720 122.820 -0.027 0.000 2.259 269 A HA -0.006 4.315 4.320 0.000 0.000 0.208 269 A C -0.072 177.503 177.584 -0.015 0.000 1.201 269 A CA 0.055 52.087 52.037 -0.010 0.000 0.824 269 A CB -0.136 18.863 19.000 -0.001 0.000 0.838 269 A HN 0.370 nan 8.150 nan 0.000 0.485 270 E N -0.897 119.286 120.200 -0.028 0.000 2.389 270 E HA -0.183 4.168 4.350 0.000 0.000 0.243 270 E C -0.743 175.839 176.600 -0.031 0.000 1.154 270 E CA 0.525 56.909 56.400 -0.027 0.000 0.723 270 E CB -1.621 28.071 29.700 -0.012 0.000 1.261 270 E HN 0.704 nan 8.360 nan 0.000 0.390 271 I N 1.956 122.495 120.570 -0.052 0.000 2.307 271 I HA 0.115 4.285 4.170 0.000 0.000 0.289 271 I C 0.785 176.862 176.117 -0.068 0.000 1.021 271 I CA -0.472 60.793 61.300 -0.057 0.000 1.224 271 I CB 0.800 38.757 38.000 -0.072 0.000 1.376 271 I HN -0.031 nan 8.210 nan 0.000 0.470 272 E N 8.018 128.191 120.200 -0.046 0.000 2.227 272 E HA 0.601 4.951 4.350 0.000 0.000 0.282 272 E C -0.709 175.870 176.600 -0.035 0.000 1.015 272 E CA -0.424 55.952 56.400 -0.040 0.000 0.823 272 E CB 2.373 32.058 29.700 -0.025 0.000 1.081 272 E HN 0.478 nan 8.360 nan 0.000 0.396 273 L N 2.751 123.955 121.223 -0.032 0.000 2.434 273 L HA 0.403 4.743 4.340 0.000 0.000 0.260 273 L C -2.325 174.550 176.870 0.008 0.000 0.983 273 L CA -2.185 52.651 54.840 -0.007 0.000 0.820 273 L CB 1.967 44.017 42.059 -0.016 0.000 1.361 273 L HN 0.247 nan 8.230 nan 0.000 0.410 274 P HA 0.141 nan 4.420 nan 0.000 0.269 274 P C -0.327 176.999 177.300 0.043 0.000 1.217 274 P CA -0.290 62.834 63.100 0.040 0.000 0.783 274 P CB 0.360 32.097 31.700 0.061 0.000 0.898 275 K N 1.117 121.538 120.400 0.035 0.000 2.511 275 K HA 0.342 4.662 4.320 0.000 0.000 0.280 275 K C 1.310 177.948 176.600 0.062 0.000 1.008 275 K CA 0.319 56.627 56.287 0.035 0.000 1.050 275 K CB -1.448 31.068 32.500 0.028 0.000 0.889 275 K HN 1.010 nan 8.250 nan 0.000 0.484 276 G N 0.965 109.801 108.800 0.060 0.000 2.187 276 G HA2 -0.315 3.646 3.960 0.000 0.000 0.261 276 G HA3 -0.315 3.646 3.960 0.000 0.000 0.261 276 G C 0.862 175.859 174.900 0.162 0.000 1.000 276 G CA 0.867 46.022 45.100 0.092 0.000 0.718 276 G HN 0.819 nan 8.290 nan 0.000 0.519 277 Q N -1.343 118.548 119.800 0.151 0.000 2.356 277 Q HA 0.290 4.630 4.340 0.000 0.000 0.205 277 Q C 2.486 178.573 176.000 0.144 0.000 0.901 277 Q CA 0.184 56.133 55.803 0.244 0.000 0.938 277 Q CB 0.085 28.959 28.738 0.225 0.000 1.081 277 Q HN 0.486 nan 8.270 nan 0.000 0.517 278 L N 0.811 122.057 121.223 0.038 0.000 2.129 278 L HA -0.195 4.145 4.340 0.000 0.000 0.212 278 L C 1.882 178.777 176.870 0.042 0.000 1.087 278 L CA 2.006 56.820 54.840 -0.043 0.000 0.757 278 L CB -0.651 41.298 42.059 -0.184 0.000 0.896 278 L HN 0.135 nan 8.230 nan 0.000 0.434 279 T N -1.745 112.793 114.554 -0.027 0.000 2.821 279 T HA -0.124 4.227 4.350 0.000 0.000 0.267 279 T C 1.527 176.087 174.700 -0.233 0.000 1.046 279 T CA 1.642 63.642 62.100 -0.166 0.000 1.139 279 T CB -0.483 68.099 68.868 -0.477 0.000 0.871 279 T HN 0.546 nan 8.240 nan 0.000 0.454 280 H N -0.295 118.767 119.070 -0.014 0.000 2.595 280 H HA 0.340 4.896 4.556 0.000 0.000 0.265 280 H C 2.470 177.586 175.328 -0.352 0.000 0.953 280 H CA 0.046 55.957 56.048 -0.228 0.000 1.197 280 H CB -0.458 29.060 29.762 -0.406 0.000 1.438 280 H HN 0.139 nan 8.280 nan 0.000 0.531 281 V N 2.138 122.068 119.914 0.027 0.000 2.277 281 V HA -0.302 3.818 4.120 0.000 0.000 0.253 281 V C 2.300 178.513 176.094 0.199 0.000 1.067 281 V CA 1.742 64.134 62.300 0.153 0.000 1.047 281 V CB -0.604 31.328 31.823 0.181 0.000 0.649 281 V HN 0.291 nan 8.190 nan 0.000 0.447 282 L N -0.361 120.977 121.223 0.192 0.000 2.056 282 L HA -0.168 4.172 4.340 0.000 0.000 0.207 282 L C 2.751 179.721 176.870 0.166 0.000 1.078 282 L CA 2.264 57.215 54.840 0.186 0.000 0.749 282 L CB -0.801 41.359 42.059 0.168 0.000 0.901 282 L HN 0.377 nan 8.230 nan 0.000 0.433 283 R N -0.627 119.939 120.500 0.109 0.000 2.081 283 R HA -0.191 4.149 4.340 0.000 0.000 0.235 283 R C 2.424 178.862 176.300 0.230 0.000 1.131 283 R CA 1.477 57.643 56.100 0.109 0.000 0.960 283 R CB -0.268 30.065 30.300 0.055 0.000 0.856 283 R HN 0.339 nan 8.270 nan 0.000 0.436 284 H N 0.277 119.497 119.070 0.250 0.000 2.319 284 H HA -0.080 4.476 4.556 0.000 0.000 0.299 284 H C 2.101 177.549 175.328 0.199 0.000 1.092 284 H CA 2.142 58.374 56.048 0.308 0.000 1.302 284 H CB -0.826 29.171 29.762 0.392 0.000 1.373 284 H HN 0.272 nan 8.280 nan 0.000 0.497 285 T N 1.546 116.325 114.554 0.374 0.000 2.635 285 T HA -0.205 4.145 4.350 0.000 0.000 0.267 285 T C 1.897 176.702 174.700 0.175 0.000 1.040 285 T CA 1.557 63.841 62.100 0.307 0.000 1.156 285 T CB -0.748 68.261 68.868 0.236 0.000 0.863 285 T HN 0.257 nan 8.240 nan 0.000 0.430 286 F N 2.356 122.321 119.950 0.024 0.000 2.043 286 F HA -0.159 4.368 4.527 0.000 0.000 0.297 286 F C 2.524 178.287 175.800 -0.062 0.000 1.121 286 F CA 1.505 59.487 58.000 -0.030 0.000 1.199 286 F CB -0.910 38.046 39.000 -0.074 0.000 0.968 286 F HN 0.154 nan 8.300 nan 0.000 0.478 287 A N -0.305 122.417 122.820 -0.162 0.000 1.883 287 A HA -0.211 4.109 4.320 0.000 0.000 0.217 287 A C 2.336 179.669 177.584 -0.417 0.000 1.186 287 A CA 2.286 54.058 52.037 -0.443 0.000 0.624 287 A CB -1.432 16.964 19.000 -1.006 0.000 0.822 287 A HN 0.513 nan 8.150 nan 0.000 0.444 288 S N -0.774 114.651 115.700 -0.460 0.000 2.359 288 S HA -0.218 4.252 4.470 0.000 0.000 0.223 288 S C 1.878 175.921 174.600 -0.928 0.000 1.039 288 S CA 1.515 59.071 58.200 -1.074 0.000 1.042 288 S CB -0.700 61.597 63.200 -1.505 0.000 0.915 288 S HN 0.741 nan 8.310 nan 0.000 0.439 289 H N -0.936 117.781 119.070 -0.589 0.000 2.389 289 H HA -0.030 4.526 4.556 0.000 0.000 0.299 289 H C 2.087 177.222 175.328 -0.323 0.000 1.081 289 H CA 1.300 57.116 56.048 -0.386 0.000 1.345 289 H CB -0.364 29.248 29.762 -0.251 0.000 1.393 289 H HN 0.398 nan 8.280 nan 0.000 0.520 290 F N 1.689 121.378 119.950 -0.435 0.000 2.065 290 F HA -0.293 4.234 4.527 0.000 0.000 0.298 290 F C 2.449 178.098 175.800 -0.251 0.000 1.112 290 F CA 1.379 59.117 58.000 -0.436 0.000 1.212 290 F CB -0.169 38.435 39.000 -0.661 0.000 0.975 290 F HN -0.031 nan 8.300 nan 0.000 0.476 291 M N -0.253 119.282 119.600 -0.109 0.000 2.086 291 M HA -0.240 4.240 4.480 0.000 0.000 0.261 291 M C 2.348 178.562 176.300 -0.143 0.000 1.067 291 M CA 1.688 56.932 55.300 -0.092 0.000 1.116 291 M CB -1.347 31.289 32.600 0.061 0.000 1.348 291 M HN 0.302 nan 8.290 nan 0.000 0.407 292 M N -0.096 119.389 119.600 -0.191 0.000 2.149 292 M HA -0.220 4.260 4.480 0.000 0.000 0.261 292 M C 1.283 177.509 176.300 -0.124 0.000 1.064 292 M CA 1.260 56.474 55.300 -0.143 0.000 1.102 292 M CB -0.748 31.702 32.600 -0.250 0.000 1.369 292 M HN 0.278 nan 8.290 nan 0.000 0.408 293 N N 0.017 118.611 118.700 -0.176 0.000 2.521 293 N HA 0.012 4.752 4.740 0.000 0.000 0.188 293 N C 1.011 176.411 175.510 -0.184 0.000 1.146 293 N CA 1.042 53.997 53.050 -0.158 0.000 0.893 293 N CB 0.238 38.617 38.487 -0.180 0.000 0.975 293 N HN 0.583 nan 8.380 nan 0.000 0.451 294 G N -0.499 108.185 108.800 -0.194 0.000 2.132 294 G HA2 -0.203 3.757 3.960 0.000 0.000 0.234 294 G HA3 -0.203 3.757 3.960 0.000 0.000 0.234 294 G C 0.463 175.204 174.900 -0.265 0.000 0.989 294 G CA -0.067 44.940 45.100 -0.156 0.000 0.676 294 G HN 0.554 nan 8.290 nan 0.000 0.522 295 G N -0.248 108.223 108.800 -0.549 0.000 2.441 295 G HA2 0.374 4.334 3.960 0.000 0.000 0.243 295 G HA3 0.374 4.334 3.960 0.000 0.000 0.243 295 G C 0.282 175.005 174.900 -0.295 0.000 1.281 295 G CA 0.194 44.745 45.100 -0.916 0.000 0.854 295 G HN 0.439 nan 8.290 nan 0.000 0.560 296 N N 2.009 120.679 118.700 -0.050 0.000 2.452 296 N HA -0.015 4.725 4.740 0.000 0.000 0.266 296 N C 1.520 177.184 175.510 0.256 0.000 1.175 296 N CA -0.338 52.775 53.050 0.106 0.000 0.945 296 N CB 0.825 39.372 38.487 0.101 0.000 1.063 296 N HN 0.472 nan 8.380 nan 0.000 0.472 297 I N 4.390 125.074 120.570 0.190 0.000 2.423 297 I HA -0.272 3.899 4.170 0.000 0.000 0.254 297 I C 1.568 177.789 176.117 0.174 0.000 1.151 297 I CA 0.989 62.415 61.300 0.209 0.000 1.421 297 I CB 0.298 38.392 38.000 0.157 0.000 1.079 297 I HN 0.628 nan 8.210 nan 0.000 0.431 298 L N -0.560 120.747 121.223 0.140 0.000 2.109 298 L HA -0.161 4.179 4.340 0.000 0.000 0.207 298 L C 2.442 179.372 176.870 0.100 0.000 1.086 298 L CA 0.679 55.583 54.840 0.106 0.000 0.760 298 L CB -0.562 41.545 42.059 0.080 0.000 0.910 298 L HN 0.090 nan 8.230 nan 0.000 0.437 299 V N -0.118 119.882 119.914 0.144 0.000 2.358 299 V HA -0.264 3.856 4.120 0.000 0.000 0.246 299 V C 2.379 178.484 176.094 0.018 0.000 1.047 299 V CA 1.399 63.776 62.300 0.129 0.000 1.035 299 V CB -0.332 31.651 31.823 0.265 0.000 0.658 299 V HN 0.294 nan 8.190 nan 0.000 0.452 300 L N 0.762 121.992 121.223 0.011 0.000 2.042 300 L HA -0.197 4.143 4.340 0.000 0.000 0.210 300 L C 2.481 179.264 176.870 -0.146 0.000 1.076 300 L CA 2.320 57.024 54.840 -0.226 0.000 0.749 300 L CB -0.829 41.165 42.059 -0.109 0.000 0.893 300 L HN 0.336 nan 8.230 nan 0.000 0.432 301 K N -0.867 119.525 120.400 -0.014 0.000 2.074 301 K HA -0.223 4.098 4.320 0.000 0.000 0.209 301 K C 1.844 178.384 176.600 -0.100 0.000 1.048 301 K CA 1.739 58.026 56.287 -0.001 0.000 0.926 301 K CB -0.086 32.481 32.500 0.111 0.000 0.713 301 K HN 0.385 nan 8.250 nan 0.000 0.444 302 E N 0.881 121.045 120.200 -0.059 0.000 2.047 302 E HA -0.153 4.197 4.350 0.000 0.000 0.191 302 E C 2.201 178.739 176.600 -0.104 0.000 0.987 302 E CA 1.151 57.518 56.400 -0.055 0.000 0.799 302 E CB -0.291 29.400 29.700 -0.015 0.000 0.752 302 E HN 0.445 nan 8.360 nan 0.000 0.449 303 I N 1.108 121.593 120.570 -0.142 0.000 2.151 303 I HA -0.288 3.882 4.170 0.000 0.000 0.243 303 I C 2.364 178.337 176.117 -0.239 0.000 1.080 303 I CA 1.202 62.396 61.300 -0.176 0.000 1.339 303 I CB -0.305 37.559 38.000 -0.228 0.000 1.039 303 I HN 0.038 nan 8.210 nan 0.000 0.409 304 L N 0.362 121.385 121.223 -0.334 0.000 2.492 304 L HA 0.131 4.471 4.340 0.000 0.000 0.223 304 L C 1.229 177.893 176.870 -0.343 0.000 1.132 304 L CA 0.461 55.054 54.840 -0.410 0.000 0.850 304 L CB -0.682 41.001 42.059 -0.628 0.000 0.966 304 L HN 0.508 nan 8.230 nan 0.000 0.454 305 G N 0.838 109.482 108.800 -0.261 0.000 2.353 305 G HA2 -0.265 3.695 3.960 0.000 0.000 0.294 305 G HA3 -0.265 3.695 3.960 0.000 0.000 0.294 305 G C -0.241 174.651 174.900 -0.014 0.000 1.077 305 G CA -0.208 44.829 45.100 -0.104 0.000 1.098 305 G HN 0.551 nan 8.290 nan 0.000 0.511 306 H N -0.031 119.053 119.070 0.024 0.000 2.473 306 H HA 0.432 4.988 4.556 0.000 0.000 0.327 306 H C 1.763 177.112 175.328 0.034 0.000 1.105 306 H CA -0.213 55.858 56.048 0.039 0.000 1.280 306 H CB 1.444 31.240 29.762 0.058 0.000 1.450 306 H HN 0.364 nan 8.280 nan 0.000 0.492 307 S N 1.657 117.454 115.700 0.160 0.000 2.428 307 S HA -0.083 4.387 4.470 0.000 0.000 0.230 307 S C 1.001 175.652 174.600 0.085 0.000 1.014 307 S CA 0.828 59.084 58.200 0.094 0.000 0.957 307 S CB -0.073 63.166 63.200 0.065 0.000 0.784 307 S HN 0.727 nan 8.310 nan 0.000 0.499 308 T N -2.058 112.552 114.554 0.092 0.000 2.906 308 T HA 0.657 5.007 4.350 0.000 0.000 0.295 308 T C 0.448 175.201 174.700 0.089 0.000 1.075 308 T CA -0.783 61.358 62.100 0.068 0.000 1.005 308 T CB 1.325 70.213 68.868 0.033 0.000 1.136 308 T HN -0.035 nan 8.240 nan 0.000 0.498 309 I N 0.714 121.331 120.570 0.078 0.000 2.761 309 I HA 0.093 4.263 4.170 0.000 0.000 0.261 309 I C 2.307 178.465 176.117 0.068 0.000 1.198 309 I CA 1.101 62.458 61.300 0.096 0.000 1.482 309 I CB -0.590 37.458 38.000 0.081 0.000 1.100 309 I HN 0.967 nan 8.210 nan 0.000 0.445 310 E N 0.137 120.354 120.200 0.028 0.000 2.160 310 E HA -0.275 4.075 4.350 0.000 0.000 0.195 310 E C 2.154 178.731 176.600 -0.038 0.000 0.991 310 E CA 1.486 57.885 56.400 -0.000 0.000 0.810 310 E CB -0.117 29.577 29.700 -0.011 0.000 0.742 310 E HN 0.525 nan 8.360 nan 0.000 0.466 311 M N -0.074 119.469 119.600 -0.095 0.000 2.175 311 M HA -0.113 4.367 4.480 0.000 0.000 0.264 311 M C 2.144 178.322 176.300 -0.203 0.000 1.063 311 M CA 1.805 56.934 55.300 -0.286 0.000 1.119 311 M CB -0.024 32.202 32.600 -0.623 0.000 1.377 311 M HN 0.110 nan 8.290 nan 0.000 0.415 312 T N -0.349 114.250 114.554 0.076 0.000 2.985 312 T HA 0.008 4.358 4.350 0.000 0.000 0.266 312 T C 1.742 176.607 174.700 0.276 0.000 1.076 312 T CA 0.661 62.987 62.100 0.376 0.000 1.135 312 T CB -0.076 69.029 68.868 0.396 0.000 0.890 312 T HN 0.218 nan 8.240 nan 0.000 0.480 313 M N 1.497 121.169 119.600 0.120 0.000 2.337 313 M HA -0.037 4.443 4.480 0.000 0.000 0.261 313 M C 2.066 178.373 176.300 0.012 0.000 1.067 313 M CA 1.191 56.531 55.300 0.066 0.000 1.074 313 M CB -1.029 31.586 32.600 0.025 0.000 1.395 313 M HN 0.234 nan 8.290 nan 0.000 0.431 314 R N -1.371 119.077 120.500 -0.085 0.000 2.241 314 R HA -0.158 4.182 4.340 0.000 0.000 0.224 314 R C 1.050 177.117 176.300 -0.387 0.000 1.101 314 R CA 1.070 56.998 56.100 -0.286 0.000 0.995 314 R CB -0.163 29.846 30.300 -0.485 0.000 0.870 314 R HN 0.412 nan 8.270 nan 0.000 0.463 315 Y N -1.621 118.735 120.300 0.094 0.000 2.467 315 Y HA 0.326 4.876 4.550 0.000 0.000 0.250 315 Y C 1.901 177.785 175.900 -0.027 0.000 1.155 315 Y CA -0.075 58.074 58.100 0.082 0.000 1.249 315 Y CB 0.141 38.691 38.460 0.150 0.000 1.146 315 Y HN 0.001 nan 8.280 nan 0.000 0.524 316 A N 0.764 123.634 122.820 0.084 0.000 1.917 316 A HA -0.312 4.008 4.320 0.000 0.000 0.219 316 A C 1.804 179.359 177.584 -0.048 0.000 1.182 316 A CA 2.376 54.439 52.037 0.044 0.000 0.633 316 A CB -1.288 17.745 19.000 0.055 0.000 0.819 316 A HN 0.765 nan 8.150 nan 0.000 0.448 317 H N -3.482 115.510 119.070 -0.132 0.000 2.541 317 H HA -0.037 4.519 4.556 0.000 0.000 0.289 317 H C 1.227 176.410 175.328 -0.242 0.000 1.054 317 H CA 1.398 57.308 56.048 -0.231 0.000 1.250 317 H CB -0.586 28.962 29.762 -0.357 0.000 1.369 317 H HN 0.460 nan 8.280 nan 0.000 0.578 318 F N 1.317 121.034 119.950 -0.389 0.000 2.569 318 F HA 0.355 4.882 4.527 0.000 0.000 0.295 318 F C 1.652 177.359 175.800 -0.155 0.000 1.115 318 F CA 0.187 58.020 58.000 -0.278 0.000 1.450 318 F CB -0.219 38.557 39.000 -0.375 0.000 1.107 318 F HN 0.282 nan 8.300 nan 0.000 0.563 319 A N 3.050 125.895 122.820 0.040 0.000 2.505 319 A HA 0.195 4.516 4.320 0.000 0.000 0.271 319 A C -1.985 175.568 177.584 -0.052 0.000 1.112 319 A CA -1.112 50.916 52.037 -0.015 0.000 0.781 319 A CB -0.968 18.020 19.000 -0.021 0.000 1.059 319 A HN -0.021 nan 8.150 nan 0.000 0.508 320 P HA 0.037 nan 4.420 nan 0.000 0.264 320 P C -0.138 177.019 177.300 -0.238 0.000 1.236 320 P CA 0.329 63.382 63.100 -0.079 0.000 0.811 320 P CB 0.582 32.270 31.700 -0.020 0.000 0.840 321 S N 3.639 119.230 115.700 -0.183 0.000 2.523 321 S HA 0.293 4.763 4.470 0.000 0.000 0.275 321 S C -0.308 174.186 174.600 -0.176 0.000 1.281 321 S CA -0.445 57.610 58.200 -0.243 0.000 1.050 321 S CB -0.349 62.789 63.200 -0.103 0.000 0.937 321 S HN 0.565 nan 8.310 nan 0.000 0.492 322 H N 3.735 122.811 119.070 0.009 0.000 2.974 322 H HA 0.412 4.968 4.556 0.000 0.000 0.285 322 H C -0.090 175.230 175.328 -0.014 0.000 1.227 322 H CA -0.838 55.207 56.048 -0.006 0.000 1.569 322 H CB -0.413 29.341 29.762 -0.014 0.000 1.648 322 H HN 0.388 nan 8.280 nan 0.000 0.521 323 L N 1.622 122.913 121.223 0.113 0.000 2.450 323 L HA -0.117 4.223 4.340 0.000 0.000 0.224 323 L C 2.342 179.230 176.870 0.031 0.000 1.149 323 L CA 1.303 56.184 54.840 0.068 0.000 0.816 323 L CB -0.491 41.590 42.059 0.036 0.000 0.932 323 L HN 0.824 nan 8.230 nan 0.000 0.449 324 E N -0.609 119.599 120.200 0.014 0.000 2.510 324 E HA -0.180 4.170 4.350 0.000 0.000 0.202 324 E C 1.644 178.163 176.600 -0.136 0.000 1.072 324 E CA 1.100 57.466 56.400 -0.056 0.000 0.883 324 E CB -0.262 29.395 29.700 -0.070 0.000 0.818 324 E HN 0.601 nan 8.360 nan 0.000 0.548 325 S N 0.320 115.942 115.700 -0.130 0.000 2.461 325 S HA 0.140 4.610 4.470 0.000 0.000 0.228 325 S C 2.182 176.638 174.600 -0.241 0.000 1.005 325 S CA 0.489 58.493 58.200 -0.327 0.000 0.942 325 S CB -0.025 63.073 63.200 -0.169 0.000 0.776 325 S HN 0.384 nan 8.310 nan 0.000 0.514 326 A N 1.731 124.510 122.820 -0.069 0.000 1.940 326 A HA 0.021 4.341 4.320 0.000 0.000 0.219 326 A C 2.305 179.868 177.584 -0.035 0.000 1.176 326 A CA 1.778 53.810 52.037 -0.008 0.000 0.631 326 A CB -0.997 18.009 19.000 0.011 0.000 0.814 326 A HN 0.489 nan 8.150 nan 0.000 0.446 327 V N -0.117 119.749 119.914 -0.080 0.000 2.488 327 V HA -0.172 3.949 4.120 0.000 0.000 0.246 327 V C 2.415 178.450 176.094 -0.099 0.000 1.046 327 V CA 2.132 64.389 62.300 -0.071 0.000 1.053 327 V CB -0.617 31.163 31.823 -0.073 0.000 0.679 327 V HN 0.690 nan 8.190 nan 0.000 0.458 328 K N -0.418 119.846 120.400 -0.227 0.000 2.116 328 K HA -0.050 4.270 4.320 0.000 0.000 0.203 328 K C 1.615 178.147 176.600 -0.113 0.000 1.052 328 K CA 1.380 57.484 56.287 -0.305 0.000 0.952 328 K CB 0.019 32.138 32.500 -0.636 0.000 0.729 328 K HN 0.405 nan 8.250 nan 0.000 0.446 329 F N 1.168 121.122 119.950 0.006 0.000 2.678 329 F HA 0.170 4.698 4.527 0.000 0.000 0.305 329 F C -0.036 175.771 175.800 0.011 0.000 1.090 329 F CA -1.195 56.811 58.000 0.011 0.000 1.272 329 F CB -0.876 38.134 39.000 0.018 0.000 1.060 329 F HN 0.059 nan 8.300 nan 0.000 0.576 330 N N 1.167 119.962 118.700 0.159 0.000 2.479 330 N HA 0.094 4.834 4.740 0.000 0.000 0.257 330 N C -2.184 173.374 175.510 0.081 0.000 1.232 330 N CA -1.124 51.986 53.050 0.100 0.000 0.920 330 N CB 0.432 38.954 38.487 0.058 0.000 1.105 330 N HN -0.218 nan 8.380 nan 0.000 0.444 331 P HA -0.182 nan 4.420 nan 0.000 0.215 331 P C 1.464 178.786 177.300 0.037 0.000 1.157 331 P CA 0.633 63.760 63.100 0.045 0.000 0.874 331 P CB 0.066 31.786 31.700 0.034 0.000 0.790 332 L N 0.049 121.291 121.223 0.032 0.000 1.978 332 L HA -0.248 4.092 4.340 0.000 0.000 0.218 332 L C 2.302 179.186 176.870 0.023 0.000 1.075 332 L CA 2.817 57.671 54.840 0.024 0.000 0.767 332 L CB -1.457 40.614 42.059 0.019 0.000 0.890 332 L HN 0.051 nan 8.230 nan 0.000 0.434 333 S N -1.941 113.774 115.700 0.026 0.000 2.421 333 S HA 0.013 4.483 4.470 0.000 0.000 0.224 333 S C 1.057 175.676 174.600 0.033 0.000 1.035 333 S CA 0.468 58.681 58.200 0.022 0.000 0.953 333 S CB -0.335 62.873 63.200 0.013 0.000 0.810 333 S HN 0.502 nan 8.310 nan 0.000 0.497 334 N N 2.898 121.628 118.700 0.051 0.000 2.804 334 N HA 0.409 5.149 4.740 0.000 0.000 0.251 334 N C -3.217 172.332 175.510 0.065 0.000 1.250 334 N CA -2.061 51.029 53.050 0.067 0.000 0.820 334 N CB 1.365 39.916 38.487 0.107 0.000 1.156 334 N HN 0.173 nan 8.380 nan 0.000 0.512 335 P HA 0.149 nan 4.420 nan 0.000 0.276 335 P C 0.246 177.562 177.300 0.027 0.000 1.253 335 P CA -0.126 62.994 63.100 0.033 0.000 0.766 335 P CB 1.618 33.332 31.700 0.024 0.000 0.845 336 A N 3.707 126.539 122.820 0.020 0.000 1.826 336 A HA -0.087 4.233 4.320 0.000 0.000 0.214 336 A C 0.929 178.514 177.584 0.002 0.000 1.212 336 A CA 1.688 53.728 52.037 0.005 0.000 0.605 336 A CB -1.152 17.841 19.000 -0.012 0.000 0.861 336 A HN 0.565 nan 8.150 nan 0.000 0.447 337 Q N 0.000 119.801 119.800 0.002 0.000 2.315 337 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 337 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 337 Q CB 0.000 28.741 28.738 0.004 0.000 1.108 337 Q HN 0.000 nan 8.270 nan 0.000 0.481