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 2y34_1_A DATA FIRST_RESID 187 DATA SEQUENCE PLPALKLALE YIVPCMNKHG ICVVDDFLGK ETGQQIGDEV RALHDTGKFT DATA SEQUENCE DGQLVSQKSD SSKDIRGDKI TWIEGKEPGC ETIGLLMSSM DDLIRHCNGK DATA SEQUENCE LGSYKINGRT KAMVAXYPGN GTGYVRHVDN PNGDGRCVTC IYYLNKDWDA DATA SEQUENCE KVSGGILRIF PEGKAQFADI EPKFDRLLFF WSDRRNPHEV QPAYATRYAI DATA SEQUENCE TVWYFDADER ARAKVK 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 187 P HA 0.000 nan 4.420 nan 0.000 0.216 187 P C 0.000 177.315 177.300 0.025 0.000 1.155 187 P CA 0.000 63.107 63.100 0.012 0.000 0.800 187 P CB 0.000 31.707 31.700 0.012 0.000 0.726 188 L N 2.439 123.665 121.223 0.004 0.000 1.989 188 L HA 0.037 4.377 4.340 -0.001 0.000 0.211 188 L C -1.068 175.807 176.870 0.008 0.000 1.071 188 L CA 1.068 55.901 54.840 -0.011 0.000 0.749 188 L CB -0.605 41.438 42.059 -0.026 0.000 0.890 188 L HN 0.393 nan 8.230 nan 0.000 0.431 189 P HA -0.036 nan 4.420 nan 0.000 0.260 189 P C 0.335 177.648 177.300 0.021 0.000 1.207 189 P CA 0.540 63.643 63.100 0.006 0.000 0.780 189 P CB 1.190 32.874 31.700 -0.026 0.000 0.789 190 A N 4.516 127.396 122.820 0.100 0.000 1.971 190 A HA -0.250 4.069 4.320 -0.001 0.000 0.222 190 A C 1.955 179.567 177.584 0.045 0.000 1.182 190 A CA 1.713 53.864 52.037 0.189 0.000 0.649 190 A CB -1.257 17.973 19.000 0.383 0.000 0.818 190 A HN 0.537 nan 8.150 nan 0.000 0.458 191 L N -0.080 120.974 121.223 -0.281 0.000 1.997 191 L HA -0.232 4.108 4.340 -0.001 0.000 0.216 191 L C 2.357 179.126 176.870 -0.169 0.000 1.074 191 L CA 2.827 57.379 54.840 -0.481 0.000 0.763 191 L CB -0.580 41.119 42.059 -0.599 0.000 0.890 191 L HN 0.515 nan 8.230 nan 0.000 0.434 192 K N -1.205 119.139 120.400 -0.093 0.000 2.057 192 K HA -0.198 4.121 4.320 -0.001 0.000 0.206 192 K C 2.174 178.781 176.600 0.012 0.000 1.050 192 K CA 1.634 57.900 56.287 -0.035 0.000 0.935 192 K CB -0.291 32.196 32.500 -0.022 0.000 0.715 192 K HN 0.302 nan 8.250 nan 0.000 0.439 193 L N 1.054 122.302 121.223 0.041 0.000 2.046 193 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 193 L C 2.187 179.123 176.870 0.109 0.000 1.077 193 L CA 2.061 56.963 54.840 0.103 0.000 0.747 193 L CB -0.699 41.445 42.059 0.142 0.000 0.896 193 L HN 0.225 nan 8.230 nan 0.000 0.432 194 A N -0.800 122.054 122.820 0.057 0.000 1.858 194 A HA -0.159 4.160 4.320 -0.001 0.000 0.216 194 A C 2.126 179.702 177.584 -0.013 0.000 1.190 194 A CA 2.013 54.054 52.037 0.007 0.000 0.617 194 A CB -0.904 18.117 19.000 0.035 0.000 0.827 194 A HN 0.406 nan 8.150 nan 0.000 0.443 195 L N -0.401 120.816 121.223 -0.011 0.000 2.109 195 L HA -0.064 4.275 4.340 -0.001 0.000 0.207 195 L C 2.228 179.101 176.870 0.005 0.000 1.086 195 L CA 1.875 56.707 54.840 -0.014 0.000 0.760 195 L CB -0.573 41.470 42.059 -0.025 0.000 0.910 195 L HN 0.464 nan 8.230 nan 0.000 0.437 196 E N -3.117 117.104 120.200 0.036 0.000 2.447 196 E HA -0.078 4.272 4.350 -0.001 0.000 0.195 196 E C 0.922 177.608 176.600 0.143 0.000 1.028 196 E CA 0.255 56.694 56.400 0.065 0.000 0.876 196 E CB 0.408 30.143 29.700 0.058 0.000 0.885 196 E HN 0.440 nan 8.360 nan 0.000 0.500 197 Y N -0.707 119.579 120.300 -0.022 0.000 3.012 197 Y HA 0.205 4.755 4.550 -0.000 0.000 0.236 197 Y C 1.549 177.425 175.900 -0.039 0.000 1.017 197 Y CA -0.048 58.043 58.100 -0.015 0.000 1.364 197 Y CB 0.046 38.512 38.460 0.009 0.000 1.491 197 Y HN -0.156 nan 8.280 nan 0.000 0.435 198 I N -0.355 120.168 120.570 -0.078 0.000 2.179 198 I HA -0.262 3.908 4.170 -0.001 0.000 0.242 198 I C 2.066 178.020 176.117 -0.272 0.000 1.088 198 I CA 1.537 62.691 61.300 -0.242 0.000 1.357 198 I CB -0.483 37.371 38.000 -0.243 0.000 1.051 198 I HN 0.090 nan 8.210 nan 0.000 0.409 199 V N 1.306 121.114 119.914 -0.177 0.000 2.261 199 V HA -0.163 3.956 4.120 -0.001 0.000 0.246 199 V C -0.251 175.767 176.094 -0.127 0.000 1.047 199 V CA 2.237 64.458 62.300 -0.132 0.000 1.015 199 V CB -1.816 29.964 31.823 -0.072 0.000 0.642 199 V HN 0.299 nan 8.190 nan 0.000 0.446 200 P HA -0.117 nan 4.420 nan 0.000 0.215 200 P C 1.890 179.058 177.300 -0.220 0.000 1.157 200 P CA 1.624 64.642 63.100 -0.137 0.000 0.868 200 P CB -0.163 31.474 31.700 -0.104 0.000 0.788 201 C N -1.562 117.553 119.300 -0.308 0.000 2.436 201 C HA -0.116 4.343 4.460 -0.001 0.000 0.277 201 C C 2.687 177.521 174.990 -0.260 0.000 1.241 201 C CA 0.930 59.742 59.018 -0.343 0.000 1.721 201 C CB -1.601 25.847 27.740 -0.487 0.000 2.043 201 C HN 0.204 nan 8.230 nan 0.000 0.472 202 M N 1.048 120.486 119.600 -0.270 0.000 2.080 202 M HA -0.118 4.361 4.480 -0.001 0.000 0.260 202 M C 1.860 178.122 176.300 -0.063 0.000 1.068 202 M CA 1.597 56.707 55.300 -0.316 0.000 1.109 202 M CB -1.599 30.733 32.600 -0.448 0.000 1.342 202 M HN 0.462 nan 8.290 nan 0.000 0.405 203 N N 0.876 119.585 118.700 0.016 0.000 2.244 203 N HA -0.141 4.599 4.740 -0.001 0.000 0.183 203 N C 1.598 177.142 175.510 0.057 0.000 1.016 203 N CA 1.244 54.372 53.050 0.129 0.000 0.866 203 N CB -0.144 38.376 38.487 0.055 0.000 0.980 203 N HN 0.605 nan 8.380 nan 0.000 0.430 204 K N -0.448 119.888 120.400 -0.108 0.000 2.168 204 K HA 0.048 4.367 4.320 -0.001 0.000 0.201 204 K C 0.990 177.510 176.600 -0.134 0.000 1.049 204 K CA 0.870 57.038 56.287 -0.199 0.000 0.974 204 K CB -0.183 32.055 32.500 -0.435 0.000 0.792 204 K HN 0.281 nan 8.250 nan 0.000 0.463 205 H N -0.557 118.519 119.070 0.011 0.000 2.681 205 H HA 0.238 4.794 4.556 -0.001 0.000 0.268 205 H C 0.793 176.128 175.328 0.012 0.000 0.967 205 H CA 0.033 56.084 56.048 0.005 0.000 1.233 205 H CB 1.253 30.988 29.762 -0.045 0.000 1.445 205 H HN 0.520 nan 8.280 nan 0.000 0.494 206 G N 1.164 109.979 108.800 0.025 0.000 2.162 206 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.260 206 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.260 206 G C 0.030 174.720 174.900 -0.351 0.000 0.976 206 G CA 0.626 45.544 45.100 -0.305 0.000 0.655 206 G HN 0.329 nan 8.290 nan 0.000 0.533 207 I N -0.788 119.701 120.570 -0.135 0.000 2.722 207 I HA 0.591 4.761 4.170 -0.001 0.000 0.295 207 I C -0.470 175.624 176.117 -0.038 0.000 1.161 207 I CA -1.034 60.236 61.300 -0.050 0.000 1.032 207 I CB 2.516 40.503 38.000 -0.022 0.000 1.244 207 I HN 0.209 nan 8.210 nan 0.000 0.421 208 C N 5.864 125.171 119.300 0.011 0.000 2.752 208 C HA 0.699 5.158 4.460 -0.001 0.000 0.360 208 C C -1.143 173.926 174.990 0.131 0.000 1.081 208 C CA -0.246 58.780 59.018 0.014 0.000 1.272 208 C CB 1.022 28.714 27.740 -0.080 0.000 1.754 208 C HN 0.550 nan 8.230 nan 0.000 0.483 209 V N 6.365 126.376 119.914 0.162 0.000 2.417 209 V HA 0.586 4.706 4.120 -0.001 0.000 0.291 209 V C -0.259 176.003 176.094 0.280 0.000 1.024 209 V CA -0.365 62.040 62.300 0.176 0.000 0.861 209 V CB 1.671 33.563 31.823 0.114 0.000 0.985 209 V HN 0.703 nan 8.190 nan 0.000 0.436 210 V N 4.446 124.481 119.914 0.201 0.000 2.376 210 V HA 0.419 4.539 4.120 -0.001 0.000 0.287 210 V C -0.400 175.774 176.094 0.134 0.000 1.015 210 V CA -0.674 61.741 62.300 0.191 0.000 0.834 210 V CB 1.586 33.537 31.823 0.213 0.000 1.001 210 V HN 0.810 nan 8.190 nan 0.000 0.428 211 D N 3.224 123.687 120.400 0.105 0.000 2.294 211 D HA 0.245 4.885 4.640 -0.001 0.000 0.250 211 D C 0.152 176.526 176.300 0.123 0.000 1.058 211 D CA 0.007 54.065 54.000 0.097 0.000 0.950 211 D CB 1.225 42.063 40.800 0.063 0.000 1.158 211 D HN 0.656 nan 8.370 nan 0.000 0.453 212 D N 0.925 121.397 120.400 0.120 0.000 2.708 212 D HA -0.252 4.387 4.640 -0.001 0.000 0.236 212 D C 0.935 177.330 176.300 0.158 0.000 1.146 212 D CA 0.246 54.316 54.000 0.118 0.000 0.662 212 D CB -1.252 39.602 40.800 0.090 0.000 1.059 212 D HN 0.377 nan 8.370 nan 0.000 0.428 213 F N 0.401 120.388 119.950 0.063 0.000 2.095 213 F HA -0.130 4.396 4.527 -0.002 0.000 0.298 213 F C 1.886 177.704 175.800 0.030 0.000 1.104 213 F CA 1.623 59.664 58.000 0.069 0.000 1.232 213 F CB -0.036 39.035 39.000 0.119 0.000 0.987 213 F HN 0.190 nan 8.300 nan 0.000 0.475 214 L N -1.158 119.963 121.223 -0.170 0.000 2.672 214 L HA 0.391 4.731 4.340 -0.001 0.000 0.236 214 L C 0.761 177.563 176.870 -0.114 0.000 1.092 214 L CA 0.238 54.893 54.840 -0.308 0.000 0.887 214 L CB -0.145 41.734 42.059 -0.301 0.000 1.168 214 L HN 0.262 nan 8.230 nan 0.000 0.502 215 G N 0.645 109.438 108.800 -0.012 0.000 2.663 215 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.686 215 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.686 215 G C 0.074 175.060 174.900 0.143 0.000 1.246 215 G CA -0.251 44.881 45.100 0.053 0.000 0.795 215 G HN 0.070 nan 8.290 nan 0.000 0.627 216 K N 0.257 120.786 120.400 0.216 0.000 2.001 216 K HA -0.182 4.137 4.320 -0.001 0.000 0.214 216 K C 2.295 179.048 176.600 0.254 0.000 1.050 216 K CA 1.980 58.459 56.287 0.321 0.000 0.934 216 K CB -0.128 32.482 32.500 0.183 0.000 0.718 216 K HN 0.683 nan 8.250 nan 0.000 0.443 217 E N 0.493 120.775 120.200 0.136 0.000 2.033 217 E HA -0.226 4.123 4.350 -0.001 0.000 0.199 217 E C 1.863 178.526 176.600 0.105 0.000 1.011 217 E CA 2.197 58.656 56.400 0.097 0.000 0.815 217 E CB -0.026 29.706 29.700 0.052 0.000 0.755 217 E HN 0.286 nan 8.360 nan 0.000 0.451 218 T N -0.183 114.417 114.554 0.076 0.000 2.746 218 T HA -0.091 4.258 4.350 -0.001 0.000 0.267 218 T C 1.730 176.488 174.700 0.097 0.000 1.039 218 T CA 1.097 63.223 62.100 0.043 0.000 1.142 218 T CB -0.711 68.138 68.868 -0.033 0.000 0.866 218 T HN 0.438 nan 8.240 nan 0.000 0.444 219 G N 1.219 110.114 108.800 0.157 0.000 2.491 219 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.218 219 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.218 219 G C 1.612 176.746 174.900 0.389 0.000 1.180 219 G CA 0.635 45.846 45.100 0.186 0.000 0.774 219 G HN 0.309 nan 8.290 nan 0.000 0.562 220 Q N -0.385 119.696 119.800 0.468 0.000 2.135 220 Q HA -0.086 4.253 4.340 -0.001 0.000 0.204 220 Q C 2.705 178.806 176.000 0.169 0.000 0.981 220 Q CA 0.990 56.972 55.803 0.297 0.000 0.856 220 Q CB -0.314 28.520 28.738 0.161 0.000 0.902 220 Q HN 0.443 nan 8.270 nan 0.000 0.425 221 Q N 0.166 120.045 119.800 0.130 0.000 2.084 221 Q HA -0.066 4.273 4.340 -0.001 0.000 0.202 221 Q C 2.174 178.216 176.000 0.071 0.000 0.978 221 Q CA 0.955 56.804 55.803 0.076 0.000 0.844 221 Q CB -0.212 28.556 28.738 0.051 0.000 0.898 221 Q HN 0.455 nan 8.270 nan 0.000 0.426 222 I N -0.521 120.105 120.570 0.093 0.000 2.252 222 I HA -0.197 3.973 4.170 -0.001 0.000 0.245 222 I C 2.279 178.440 176.117 0.074 0.000 1.102 222 I CA 1.078 62.426 61.300 0.082 0.000 1.385 222 I CB -0.680 37.395 38.000 0.124 0.000 1.064 222 I HN 0.207 nan 8.210 nan 0.000 0.414 223 G N 0.665 109.536 108.800 0.118 0.000 2.440 223 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.218 223 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.218 223 G C 1.168 176.059 174.900 -0.015 0.000 1.154 223 G CA 1.285 46.419 45.100 0.058 0.000 0.767 223 G HN 0.305 nan 8.290 nan 0.000 0.552 224 D N 0.342 120.760 120.400 0.029 0.000 2.117 224 D HA -0.019 4.620 4.640 -0.001 0.000 0.197 224 D C 2.566 178.872 176.300 0.009 0.000 0.987 224 D CA 0.981 54.991 54.000 0.017 0.000 0.829 224 D CB -0.090 40.729 40.800 0.031 0.000 0.961 224 D HN 0.491 nan 8.370 nan 0.000 0.460 225 E N -0.036 120.173 120.200 0.015 0.000 2.072 225 E HA -0.105 4.245 4.350 -0.001 0.000 0.191 225 E C 2.220 178.835 176.600 0.024 0.000 0.985 225 E CA 0.629 57.041 56.400 0.021 0.000 0.801 225 E CB 0.060 29.772 29.700 0.020 0.000 0.750 225 E HN 0.117 nan 8.360 nan 0.000 0.452 226 V N 1.400 121.304 119.914 -0.016 0.000 2.343 226 V HA -0.245 3.875 4.120 -0.001 0.000 0.247 226 V C 2.236 178.306 176.094 -0.041 0.000 1.051 226 V CA 1.722 64.005 62.300 -0.029 0.000 1.036 226 V CB -0.465 31.242 31.823 -0.193 0.000 0.654 226 V HN 0.187 nan 8.190 nan 0.000 0.451 227 R N -0.170 120.250 120.500 -0.134 0.000 2.148 227 R HA -0.027 4.313 4.340 -0.001 0.000 0.227 227 R C 2.355 178.709 176.300 0.089 0.000 1.103 227 R CA 1.196 57.279 56.100 -0.029 0.000 0.983 227 R CB -0.403 29.877 30.300 -0.034 0.000 0.874 227 R HN 0.549 nan 8.270 nan 0.000 0.451 228 A N 1.129 123.995 122.820 0.076 0.000 1.897 228 A HA -0.078 4.242 4.320 -0.001 0.000 0.215 228 A C 2.110 179.782 177.584 0.146 0.000 1.181 228 A CA 0.825 52.914 52.037 0.087 0.000 0.620 228 A CB -0.382 18.654 19.000 0.060 0.000 0.821 228 A HN 0.148 nan 8.150 nan 0.000 0.443 229 L N -1.382 119.962 121.223 0.201 0.000 2.012 229 L HA -0.272 4.067 4.340 -0.001 0.000 0.210 229 L C 2.654 179.803 176.870 0.466 0.000 1.073 229 L CA 2.067 57.080 54.840 0.287 0.000 0.748 229 L CB -0.774 41.471 42.059 0.310 0.000 0.891 229 L HN 0.656 nan 8.230 nan 0.000 0.431 230 H N -0.129 119.158 119.070 0.362 0.000 2.270 230 H HA -0.203 4.353 4.556 -0.001 0.000 0.299 230 H C 1.792 177.189 175.328 0.115 0.000 1.077 230 H CA 1.574 57.719 56.048 0.161 0.000 1.294 230 H CB 0.288 30.024 29.762 -0.044 0.000 1.371 230 H HN 0.305 nan 8.280 nan 0.000 0.491 231 D N -0.288 120.169 120.400 0.095 0.000 2.218 231 D HA -0.114 4.526 4.640 -0.001 0.000 0.204 231 D C 1.874 178.200 176.300 0.044 0.000 0.976 231 D CA 1.644 55.632 54.000 -0.019 0.000 0.853 231 D CB -0.396 40.395 40.800 -0.015 0.000 0.939 231 D HN 0.542 nan 8.370 nan 0.000 0.481 232 T N -3.076 111.539 114.554 0.101 0.000 3.188 232 T HA 0.366 4.715 4.350 -0.001 0.000 0.250 232 T C 1.413 176.181 174.700 0.114 0.000 1.077 232 T CA 0.258 62.412 62.100 0.090 0.000 0.967 232 T CB 0.076 68.994 68.868 0.084 0.000 1.006 232 T HN 0.177 nan 8.240 nan 0.000 0.552 233 G N 2.205 111.100 108.800 0.159 0.000 2.273 233 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.280 233 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.280 233 G C 0.801 175.817 174.900 0.195 0.000 1.047 233 G CA 0.238 45.446 45.100 0.180 0.000 0.869 233 G HN 0.475 nan 8.290 nan 0.000 0.502 234 K N -1.203 119.346 120.400 0.249 0.000 2.400 234 K HA 0.211 4.530 4.320 -0.001 0.000 0.194 234 K C 0.918 177.584 176.600 0.110 0.000 1.033 234 K CA 0.195 56.571 56.287 0.147 0.000 1.021 234 K CB 0.190 32.739 32.500 0.082 0.000 0.808 234 K HN 0.443 nan 8.250 nan 0.000 0.505 235 F N 1.615 121.603 119.950 0.062 0.000 2.378 235 F HA 0.047 4.574 4.527 -0.001 0.000 0.319 235 F C 1.715 177.528 175.800 0.020 0.000 1.155 235 F CA -0.586 57.423 58.000 0.016 0.000 1.157 235 F CB 0.300 39.282 39.000 -0.031 0.000 1.252 235 F HN -0.111 nan 8.300 nan 0.000 0.550 236 T N -2.316 112.350 114.554 0.188 0.000 2.698 236 T HA 0.098 4.447 4.350 -0.001 0.000 0.295 236 T C 0.468 175.237 174.700 0.116 0.000 1.007 236 T CA -0.594 61.576 62.100 0.116 0.000 0.980 236 T CB 0.497 69.410 68.868 0.075 0.000 1.036 236 T HN 0.439 nan 8.240 nan 0.000 0.526 237 D N 0.251 120.695 120.400 0.073 0.000 2.347 237 D HA 0.319 4.959 4.640 -0.001 0.000 0.215 237 D C 1.052 177.365 176.300 0.022 0.000 0.976 237 D CA 1.298 55.330 54.000 0.053 0.000 0.884 237 D CB -0.405 40.420 40.800 0.043 0.000 0.915 237 D HN 1.086 nan 8.370 nan 0.000 0.526 238 G N 0.676 109.482 108.800 0.010 0.000 2.697 238 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.684 238 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.684 238 G C -0.704 174.179 174.900 -0.029 0.000 1.274 238 G CA -0.941 44.142 45.100 -0.029 0.000 0.806 238 G HN 0.135 nan 8.290 nan 0.000 0.644 239 Q N 0.028 119.797 119.800 -0.052 0.000 2.263 239 Q HA 0.285 4.624 4.340 -0.001 0.000 0.289 239 Q C 0.571 176.540 176.000 -0.052 0.000 1.061 239 Q CA -0.555 55.217 55.803 -0.053 0.000 0.927 239 Q CB 0.517 29.203 28.738 -0.088 0.000 1.154 239 Q HN 0.944 nan 8.270 nan 0.000 0.378 240 L N 6.032 127.232 121.223 -0.039 0.000 2.530 240 L HA -0.017 4.323 4.340 -0.001 0.000 0.273 240 L C 0.068 176.909 176.870 -0.048 0.000 1.141 240 L CA 0.551 55.371 54.840 -0.033 0.000 0.905 240 L CB 0.757 42.803 42.059 -0.021 0.000 1.202 240 L HN 0.731 nan 8.230 nan 0.000 0.473 241 V N 2.744 122.632 119.914 -0.044 0.000 2.403 241 V HA 0.173 4.293 4.120 -0.001 0.000 0.239 241 V C 0.941 177.015 176.094 -0.034 0.000 1.041 241 V CA 1.020 63.290 62.300 -0.050 0.000 1.051 241 V CB -0.109 31.689 31.823 -0.042 0.000 0.704 241 V HN 0.799 nan 8.190 nan 0.000 0.472 242 S N -1.679 114.007 115.700 -0.022 0.000 2.542 242 S HA 0.460 4.929 4.470 -0.001 0.000 0.293 242 S C -0.044 174.550 174.600 -0.010 0.000 1.089 242 S CA -0.643 57.548 58.200 -0.015 0.000 0.961 242 S CB 2.244 65.439 63.200 -0.010 0.000 1.062 242 S HN 0.334 nan 8.310 nan 0.000 0.483 243 Q N 1.915 121.710 119.800 -0.008 0.000 2.339 243 Q HA 0.338 4.677 4.340 -0.001 0.000 0.193 243 Q C -0.399 175.600 176.000 -0.002 0.000 0.998 243 Q CA -0.147 55.653 55.803 -0.005 0.000 0.847 243 Q CB -0.161 28.574 28.738 -0.005 0.000 0.988 243 Q HN 0.831 nan 8.270 nan 0.000 0.558 244 K N 0.725 121.124 120.400 -0.002 0.000 3.218 244 K HA -0.202 4.117 4.320 -0.001 0.000 0.276 244 K C 0.161 176.761 176.600 0.000 0.000 1.173 244 K CA 0.739 57.025 56.287 -0.001 0.000 0.812 244 K CB -1.737 30.764 32.500 0.000 0.000 1.275 244 K HN 0.544 nan 8.250 nan 0.000 0.504 245 S N -2.314 113.385 115.700 -0.000 0.000 2.852 245 S HA -0.324 4.145 4.470 -0.001 0.000 0.286 245 S C 0.125 174.726 174.600 0.002 0.000 1.324 245 S CA 1.752 59.952 58.200 0.001 0.000 1.274 245 S CB -1.021 62.179 63.200 0.001 0.000 1.561 245 S HN 0.653 nan 8.310 nan 0.000 0.735 246 D N 0.881 121.282 120.400 0.002 0.000 2.427 246 D HA 0.553 5.192 4.640 -0.001 0.000 0.226 246 D C 0.335 176.637 176.300 0.003 0.000 1.076 246 D CA -0.160 53.842 54.000 0.003 0.000 0.849 246 D CB 1.470 42.272 40.800 0.003 0.000 1.052 246 D HN 0.221 nan 8.370 nan 0.000 0.515 247 S N 1.707 117.409 115.700 0.003 0.000 2.603 247 S HA -0.075 4.394 4.470 -0.001 0.000 0.229 247 S C 1.447 176.050 174.600 0.005 0.000 0.972 247 S CA 0.163 58.365 58.200 0.004 0.000 0.935 247 S CB 0.136 63.339 63.200 0.004 0.000 0.769 247 S HN 0.411 nan 8.310 nan 0.000 0.536 248 S N 0.402 116.105 115.700 0.005 0.000 2.559 248 S HA 0.239 4.709 4.470 -0.001 0.000 0.226 248 S C 1.210 175.814 174.600 0.006 0.000 1.000 248 S CA -0.210 57.994 58.200 0.007 0.000 0.948 248 S CB 0.087 63.291 63.200 0.007 0.000 0.870 248 S HN 0.230 nan 8.310 nan 0.000 0.497 249 K N 1.509 121.912 120.400 0.005 0.000 2.399 249 K HA 0.299 4.619 4.320 -0.001 0.000 0.204 249 K C -0.841 175.761 176.600 0.004 0.000 1.023 249 K CA -0.128 56.162 56.287 0.005 0.000 1.127 249 K CB -0.030 32.473 32.500 0.005 0.000 0.856 249 K HN 0.105 nan 8.250 nan 0.000 0.514 250 D N 1.048 121.450 120.400 0.003 0.000 2.348 250 D HA 0.072 4.712 4.640 -0.001 0.000 0.253 250 D C -0.287 176.013 176.300 0.000 0.000 1.161 250 D CA 0.082 54.082 54.000 0.001 0.000 0.876 250 D CB 0.642 41.442 40.800 0.001 0.000 1.160 250 D HN 0.067 nan 8.370 nan 0.000 0.459 251 I N 3.241 123.810 120.570 -0.003 0.000 2.336 251 I HA 0.309 4.478 4.170 -0.001 0.000 0.292 251 I C 0.638 176.748 176.117 -0.011 0.000 0.991 251 I CA -0.468 60.829 61.300 -0.004 0.000 1.227 251 I CB 0.964 38.963 38.000 -0.002 0.000 1.366 251 I HN 0.112 nan 8.210 nan 0.000 0.466 252 R N 3.025 123.519 120.500 -0.011 0.000 2.664 252 R HA 0.676 5.016 4.340 -0.001 0.000 0.286 252 R C 0.498 176.780 176.300 -0.030 0.000 0.967 252 R CA -0.547 55.540 56.100 -0.021 0.000 0.933 252 R CB 2.402 32.694 30.300 -0.014 0.000 1.146 252 R HN 0.818 nan 8.270 nan 0.000 0.468 253 G N 0.620 109.390 108.800 -0.050 0.000 3.392 253 G HA2 -0.000 3.959 3.960 -0.001 0.000 0.188 253 G HA3 -0.000 3.959 3.960 -0.001 0.000 0.188 253 G C -0.618 174.192 174.900 -0.150 0.000 1.485 253 G CA -0.434 44.628 45.100 -0.062 0.000 0.943 253 G HN 0.759 nan 8.290 nan 0.000 0.627 254 D N 1.036 121.258 120.400 -0.296 0.000 2.531 254 D HA 0.042 4.681 4.640 -0.001 0.000 0.239 254 D C -0.445 175.697 176.300 -0.262 0.000 1.144 254 D CA 0.624 54.292 54.000 -0.553 0.000 0.869 254 D CB 0.866 41.108 40.800 -0.930 0.000 1.160 254 D HN 0.153 nan 8.370 nan 0.000 0.484 255 K N 2.240 122.513 120.400 -0.213 0.000 2.123 255 K HA 0.615 4.934 4.320 -0.001 0.000 0.259 255 K C 0.181 176.872 176.600 0.152 0.000 0.960 255 K CA -0.850 55.432 56.287 -0.010 0.000 0.872 255 K CB 1.833 34.321 32.500 -0.021 0.000 1.079 255 K HN 0.562 nan 8.250 nan 0.000 0.440 256 I N -2.522 118.124 120.570 0.125 0.000 3.074 256 I HA 0.641 4.811 4.170 -0.001 0.000 0.310 256 I C -0.893 175.008 176.117 -0.360 0.000 1.153 256 I CA -0.711 60.527 61.300 -0.104 0.000 0.993 256 I CB 2.614 40.461 38.000 -0.255 0.000 1.237 256 I HN 0.476 nan 8.210 nan 0.000 0.443 257 T N 2.047 116.211 114.554 -0.651 0.000 3.041 257 T HA 0.466 4.815 4.350 -0.001 0.000 0.321 257 T C -2.337 172.068 174.700 -0.493 0.000 1.184 257 T CA -0.246 61.516 62.100 -0.563 0.000 1.050 257 T CB 0.831 69.201 68.868 -0.829 0.000 1.159 257 T HN 0.601 nan 8.240 nan 0.000 0.469 258 W N 5.225 126.437 121.300 -0.146 0.000 2.338 258 W HA 0.649 5.308 4.660 -0.000 0.000 0.307 258 W C -0.113 176.353 176.519 -0.088 0.000 1.167 258 W CA -0.901 56.393 57.345 -0.086 0.000 1.208 258 W CB 0.831 30.268 29.460 -0.038 0.000 1.228 258 W HN 0.349 nan 8.180 nan 0.000 0.499 259 I N 3.629 124.275 120.570 0.127 0.000 2.389 259 I HA 0.057 4.226 4.170 -0.001 0.000 0.288 259 I C 1.105 177.271 176.117 0.082 0.000 0.999 259 I CA -0.801 60.533 61.300 0.057 0.000 1.129 259 I CB 1.680 39.670 38.000 -0.015 0.000 1.288 259 I HN 0.608 nan 8.210 nan 0.000 0.444 260 E N 4.428 124.666 120.200 0.063 0.000 2.216 260 E HA -0.016 4.333 4.350 -0.001 0.000 0.192 260 E C 1.347 177.965 176.600 0.030 0.000 0.988 260 E CA 1.206 57.636 56.400 0.050 0.000 0.834 260 E CB 0.595 30.317 29.700 0.036 0.000 0.772 260 E HN 0.986 nan 8.360 nan 0.000 0.479 261 G N 0.852 109.664 108.800 0.019 0.000 2.284 261 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.201 261 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.201 261 G C 1.172 176.076 174.900 0.006 0.000 0.998 261 G CA 0.286 45.391 45.100 0.008 0.000 0.651 261 G HN 0.267 nan 8.290 nan 0.000 0.489 262 K N 0.334 120.740 120.400 0.009 0.000 2.373 262 K HA 0.272 4.592 4.320 -0.001 0.000 0.200 262 K C 0.264 176.869 176.600 0.008 0.000 1.054 262 K CA -0.158 56.134 56.287 0.007 0.000 1.065 262 K CB 0.596 33.101 32.500 0.008 0.000 0.886 262 K HN 0.367 nan 8.250 nan 0.000 0.546 263 E N 2.374 122.579 120.200 0.009 0.000 2.481 263 E HA -0.028 4.322 4.350 -0.001 0.000 0.263 263 E C -2.543 174.063 176.600 0.009 0.000 0.992 263 E CA -1.236 55.169 56.400 0.010 0.000 0.938 263 E CB -0.100 29.606 29.700 0.010 0.000 0.933 263 E HN -0.061 nan 8.360 nan 0.000 0.453 264 P HA 0.039 nan 4.420 nan 0.000 0.265 264 P C 0.635 177.943 177.300 0.013 0.000 1.193 264 P CA 1.002 64.109 63.100 0.011 0.000 0.765 264 P CB 0.746 32.454 31.700 0.012 0.000 0.823 265 G N 1.805 110.613 108.800 0.012 0.000 2.199 265 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.254 265 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.254 265 G C 0.484 175.392 174.900 0.014 0.000 0.982 265 G CA 0.112 45.222 45.100 0.015 0.000 0.632 265 G HN 0.591 nan 8.290 nan 0.000 0.529 266 C N 0.808 120.113 119.300 0.008 0.000 2.741 266 C HA 0.520 4.980 4.460 -0.001 0.000 0.267 266 C C 1.738 176.727 174.990 -0.002 0.000 1.549 266 C CA -0.186 58.834 59.018 0.003 0.000 1.772 266 C CB -0.088 27.652 27.740 0.000 0.000 2.962 266 C HN 0.506 nan 8.230 nan 0.000 0.514 267 E N 1.246 121.446 120.200 -0.001 0.000 2.072 267 E HA -0.113 4.237 4.350 -0.001 0.000 0.191 267 E C 2.067 178.659 176.600 -0.013 0.000 0.985 267 E CA 1.582 57.979 56.400 -0.005 0.000 0.801 267 E CB -0.209 29.490 29.700 -0.002 0.000 0.750 267 E HN 0.539 nan 8.360 nan 0.000 0.452 268 T N 0.457 115.003 114.554 -0.013 0.000 2.915 268 T HA -0.023 4.326 4.350 -0.001 0.000 0.269 268 T C 1.898 176.572 174.700 -0.043 0.000 1.071 268 T CA 0.718 62.803 62.100 -0.025 0.000 1.132 268 T CB -0.127 68.734 68.868 -0.011 0.000 0.878 268 T HN 0.085 nan 8.240 nan 0.000 0.479 269 I N 1.362 121.914 120.570 -0.031 0.000 2.353 269 I HA -0.005 4.165 4.170 -0.001 0.000 0.248 269 I C 2.903 178.994 176.117 -0.044 0.000 1.119 269 I CA 1.014 62.288 61.300 -0.042 0.000 1.417 269 I CB -0.589 37.397 38.000 -0.025 0.000 1.078 269 I HN 0.304 nan 8.210 nan 0.000 0.421 270 G N 0.935 109.719 108.800 -0.027 0.000 2.432 270 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.219 270 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.219 270 G C 1.742 176.627 174.900 -0.024 0.000 1.135 270 G CA 0.414 45.503 45.100 -0.018 0.000 0.767 270 G HN 0.325 nan 8.290 nan 0.000 0.550 271 L N -0.163 121.037 121.223 -0.037 0.000 2.109 271 L HA 0.115 4.455 4.340 -0.001 0.000 0.207 271 L C 2.584 179.416 176.870 -0.063 0.000 1.086 271 L CA 0.945 55.758 54.840 -0.046 0.000 0.760 271 L CB -0.158 41.868 42.059 -0.056 0.000 0.910 271 L HN 0.249 nan 8.230 nan 0.000 0.437 272 L N -0.082 121.083 121.223 -0.097 0.000 2.017 272 L HA -0.228 4.111 4.340 -0.001 0.000 0.208 272 L C 2.335 179.180 176.870 -0.042 0.000 1.073 272 L CA 2.041 56.801 54.840 -0.133 0.000 0.745 272 L CB -0.468 41.436 42.059 -0.259 0.000 0.894 272 L HN 0.267 nan 8.230 nan 0.000 0.432 273 M N -0.968 118.608 119.600 -0.040 0.000 2.149 273 M HA -0.199 4.281 4.480 -0.001 0.000 0.261 273 M C 2.232 178.559 176.300 0.046 0.000 1.064 273 M CA 1.932 57.231 55.300 -0.002 0.000 1.102 273 M CB -0.450 32.144 32.600 -0.011 0.000 1.369 273 M HN 0.293 nan 8.290 nan 0.000 0.408 274 S N 0.050 115.767 115.700 0.028 0.000 2.383 274 S HA -0.082 4.388 4.470 -0.001 0.000 0.227 274 S C 2.041 176.676 174.600 0.058 0.000 1.026 274 S CA 1.435 59.657 58.200 0.037 0.000 0.981 274 S CB -0.176 63.031 63.200 0.012 0.000 0.818 274 S HN 0.429 nan 8.310 nan 0.000 0.472 275 S N 1.725 117.467 115.700 0.071 0.000 2.383 275 S HA 0.037 4.507 4.470 -0.001 0.000 0.227 275 S C 1.878 176.635 174.600 0.262 0.000 1.026 275 S CA 1.016 59.303 58.200 0.145 0.000 0.981 275 S CB -0.307 62.956 63.200 0.104 0.000 0.818 275 S HN 0.432 nan 8.310 nan 0.000 0.472 276 M N 1.383 121.117 119.600 0.224 0.000 2.117 276 M HA -0.122 4.358 4.480 -0.001 0.000 0.262 276 M C 1.669 178.077 176.300 0.179 0.000 1.065 276 M CA 1.294 56.716 55.300 0.204 0.000 1.114 276 M CB -0.602 32.102 32.600 0.174 0.000 1.361 276 M HN 0.114 nan 8.290 nan 0.000 0.408 277 D N 0.753 121.262 120.400 0.182 0.000 2.097 277 D HA -0.162 4.477 4.640 -0.001 0.000 0.195 277 D C 1.628 177.915 176.300 -0.022 0.000 0.989 277 D CA 1.312 55.385 54.000 0.122 0.000 0.827 277 D CB -0.539 40.341 40.800 0.133 0.000 0.966 277 D HN 0.289 nan 8.370 nan 0.000 0.456 278 D N 0.379 120.764 120.400 -0.026 0.000 2.123 278 D HA -0.134 4.505 4.640 -0.001 0.000 0.196 278 D C 2.263 178.411 176.300 -0.254 0.000 0.992 278 D CA 0.285 54.186 54.000 -0.165 0.000 0.833 278 D CB -0.425 40.334 40.800 -0.068 0.000 0.954 278 D HN 0.202 nan 8.370 nan 0.000 0.455 279 L N 0.423 121.643 121.223 -0.006 0.000 2.017 279 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 279 L C 2.187 179.008 176.870 -0.082 0.000 1.073 279 L CA 0.964 55.849 54.840 0.074 0.000 0.745 279 L CB -0.037 42.133 42.059 0.186 0.000 0.894 279 L HN -0.037 nan 8.230 nan 0.000 0.432 280 I N -0.168 120.287 120.570 -0.191 0.000 2.315 280 I HA -0.257 3.912 4.170 -0.001 0.000 0.248 280 I C 2.660 178.647 176.117 -0.218 0.000 1.117 280 I CA 1.273 62.374 61.300 -0.332 0.000 1.404 280 I CB -1.056 36.519 38.000 -0.709 0.000 1.071 280 I HN 0.295 nan 8.210 nan 0.000 0.419 281 R N -0.163 120.214 120.500 -0.205 0.000 2.091 281 R HA -0.184 4.156 4.340 -0.001 0.000 0.238 281 R C 2.233 178.462 176.300 -0.118 0.000 1.136 281 R CA 1.177 57.175 56.100 -0.171 0.000 0.959 281 R CB -0.294 29.871 30.300 -0.225 0.000 0.856 281 R HN 0.423 nan 8.270 nan 0.000 0.437 282 H N -1.420 117.625 119.070 -0.043 0.000 2.521 282 H HA -0.033 4.523 4.556 -0.001 0.000 0.286 282 H C 1.472 176.768 175.328 -0.052 0.000 1.034 282 H CA 0.787 56.814 56.048 -0.036 0.000 1.278 282 H CB -0.075 29.672 29.762 -0.025 0.000 1.386 282 H HN 0.292 nan 8.280 nan 0.000 0.567 283 C N 0.640 119.951 119.300 0.018 0.000 2.791 283 C HA 0.092 4.551 4.460 -0.001 0.000 0.270 283 C C 1.187 176.171 174.990 -0.009 0.000 1.257 283 C CA -1.049 57.952 59.018 -0.028 0.000 1.699 283 C CB -1.492 26.177 27.740 -0.118 0.000 1.904 283 C HN 0.399 nan 8.230 nan 0.000 0.603 284 N N 1.197 119.896 118.700 -0.001 0.000 2.294 284 N HA 0.270 5.009 4.740 -0.001 0.000 0.263 284 N C 1.265 176.789 175.510 0.024 0.000 1.281 284 N CA 1.776 54.834 53.050 0.015 0.000 0.846 284 N CB 0.124 38.620 38.487 0.014 0.000 1.061 284 N HN 0.581 nan 8.380 nan 0.000 0.478 285 G N 3.119 111.939 108.800 0.034 0.000 2.184 285 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.264 285 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.264 285 G C 0.906 175.816 174.900 0.017 0.000 0.975 285 G CA 0.578 45.692 45.100 0.024 0.000 0.642 285 G HN 0.610 nan 8.290 nan 0.000 0.536 286 K N -0.644 119.771 120.400 0.025 0.000 2.399 286 K HA 0.347 4.666 4.320 -0.001 0.000 0.196 286 K C 1.099 177.730 176.600 0.053 0.000 1.103 286 K CA -0.001 56.298 56.287 0.020 0.000 0.986 286 K CB 0.525 33.026 32.500 0.003 0.000 0.952 286 K HN 0.427 nan 8.250 nan 0.000 0.541 287 L N 1.847 123.134 121.223 0.107 0.000 2.302 287 L HA 0.212 4.551 4.340 -0.001 0.000 0.285 287 L C 1.031 178.059 176.870 0.264 0.000 1.090 287 L CA -0.091 54.910 54.840 0.267 0.000 0.866 287 L CB 0.096 42.347 42.059 0.319 0.000 1.244 287 L HN 0.334 nan 8.230 nan 0.000 0.435 288 G N 3.056 111.936 108.800 0.134 0.000 2.582 288 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.288 288 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.288 288 G C 0.525 175.252 174.900 -0.289 0.000 1.247 288 G CA 0.289 45.247 45.100 -0.237 0.000 0.972 288 G HN 0.743 nan 8.290 nan 0.000 0.557 289 S N -0.717 114.652 115.700 -0.552 0.000 2.602 289 S HA 0.517 4.986 4.470 -0.001 0.000 0.240 289 S C 0.316 174.766 174.600 -0.250 0.000 0.992 289 S CA -0.038 57.971 58.200 -0.319 0.000 0.971 289 S CB 0.200 63.230 63.200 -0.283 0.000 0.855 289 S HN 0.653 nan 8.310 nan 0.000 0.481 290 Y N 2.155 122.440 120.300 -0.025 0.000 2.357 290 Y HA 0.532 5.081 4.550 -0.001 0.000 0.340 290 Y C 0.833 176.748 175.900 0.025 0.000 1.260 290 Y CA -0.833 57.269 58.100 0.004 0.000 1.425 290 Y CB 0.503 38.978 38.460 0.025 0.000 1.326 290 Y HN -0.038 nan 8.280 nan 0.000 0.580 291 K N 3.297 123.835 120.400 0.229 0.000 2.626 291 K HA 0.349 4.669 4.320 -0.001 0.000 0.223 291 K C -0.901 175.785 176.600 0.144 0.000 0.992 291 K CA -0.228 56.143 56.287 0.140 0.000 1.024 291 K CB 1.119 33.676 32.500 0.096 0.000 1.225 291 K HN 0.641 nan 8.250 nan 0.000 0.498 292 I N 3.371 124.022 120.570 0.136 0.000 2.598 292 I HA -0.066 4.103 4.170 -0.001 0.000 0.284 292 I C 1.230 177.433 176.117 0.142 0.000 1.140 292 I CA 0.317 61.706 61.300 0.149 0.000 1.420 292 I CB 0.348 38.411 38.000 0.107 0.000 1.387 292 I HN 0.521 nan 8.210 nan 0.000 0.553 293 N N 4.587 123.393 118.700 0.177 0.000 2.143 293 N HA 0.218 4.958 4.740 -0.001 0.000 0.229 293 N C -0.211 175.400 175.510 0.169 0.000 1.294 293 N CA -0.176 52.957 53.050 0.139 0.000 0.883 293 N CB 1.325 39.868 38.487 0.092 0.000 1.148 293 N HN 0.638 nan 8.380 nan 0.000 0.511 294 G N -0.442 108.525 108.800 0.279 0.000 2.559 294 G HA2 0.565 4.525 3.960 -0.001 0.000 0.291 294 G HA3 0.565 4.525 3.960 -0.001 0.000 0.291 294 G C -2.025 173.139 174.900 0.440 0.000 1.424 294 G CA -0.733 44.561 45.100 0.323 0.000 0.786 294 G HN 0.214 nan 8.290 nan 0.000 0.485 295 R N -0.587 120.120 120.500 0.345 0.000 2.707 295 R HA 0.654 4.994 4.340 -0.001 0.000 0.272 295 R C 0.232 176.641 176.300 0.181 0.000 1.011 295 R CA -0.197 55.938 56.100 0.058 0.000 0.893 295 R CB 1.933 32.158 30.300 -0.125 0.000 1.233 295 R HN 0.911 nan 8.270 nan 0.000 0.464 296 T N -0.436 114.148 114.554 0.050 0.000 2.770 296 T HA 0.361 4.711 4.350 -0.001 0.000 0.281 296 T C 0.394 175.171 174.700 0.129 0.000 0.981 296 T CA -0.607 61.604 62.100 0.185 0.000 0.955 296 T CB 0.904 69.930 68.868 0.263 0.000 1.060 296 T HN 0.430 nan 8.240 nan 0.000 0.531 297 K N 0.013 120.519 120.400 0.177 0.000 2.149 297 K HA 0.553 4.873 4.320 -0.001 0.000 0.245 297 K C 0.169 176.958 176.600 0.314 0.000 1.024 297 K CA -0.607 55.805 56.287 0.210 0.000 0.899 297 K CB 0.289 32.926 32.500 0.228 0.000 1.038 297 K HN 0.797 nan 8.250 nan 0.000 0.496 298 A N 1.680 124.608 122.820 0.181 0.000 2.366 298 A HA 0.251 4.571 4.320 -0.001 0.000 0.272 298 A C -0.435 177.129 177.584 -0.033 0.000 1.135 298 A CA -0.312 51.746 52.037 0.035 0.000 0.804 298 A CB 0.076 19.047 19.000 -0.049 0.000 1.064 298 A HN 0.726 nan 8.150 nan 0.000 0.499 299 M N 4.512 123.952 119.600 -0.267 0.000 2.061 299 M HA 0.407 4.887 4.480 -0.001 0.000 0.346 299 M C -1.406 174.642 176.300 -0.420 0.000 1.112 299 M CA -0.438 54.466 55.300 -0.659 0.000 1.021 299 M CB 0.565 32.630 32.600 -0.891 0.000 1.530 299 M HN 0.389 nan 8.290 nan 0.000 0.437 300 V N 5.297 124.985 119.914 -0.376 0.000 2.406 300 V HA 0.657 4.777 4.120 -0.001 0.000 0.272 300 V C 0.404 176.461 176.094 -0.061 0.000 1.043 300 V CA -0.378 61.822 62.300 -0.168 0.000 0.915 300 V CB 0.441 32.171 31.823 -0.156 0.000 0.988 300 V HN 0.963 nan 8.190 nan 0.000 0.466 304 P HA -0.060 nan 4.420 nan 0.000 0.221 304 P C 0.969 178.278 177.300 0.015 0.000 1.145 304 P CA 2.249 65.323 63.100 -0.044 0.000 0.795 304 P CB 0.399 32.082 31.700 -0.029 0.000 0.775 305 G N 1.168 109.994 108.800 0.045 0.000 2.142 305 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.225 305 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.225 305 G C 0.242 175.168 174.900 0.043 0.000 1.015 305 G CA 0.181 45.312 45.100 0.052 0.000 0.716 305 G HN 0.555 nan 8.290 nan 0.000 0.508 306 N N 0.097 118.808 118.700 0.018 0.000 2.321 306 N HA 0.424 5.163 4.740 -0.001 0.000 0.242 306 N C 1.477 176.992 175.510 0.009 0.000 1.141 306 N CA 0.225 53.297 53.050 0.036 0.000 0.864 306 N CB 0.179 38.682 38.487 0.028 0.000 1.100 306 N HN 1.554 nan 8.380 nan 0.000 0.510 307 G N -0.038 108.684 108.800 -0.130 0.000 2.176 307 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.253 307 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.253 307 G C 0.204 174.983 174.900 -0.203 0.000 0.979 307 G CA 0.584 45.503 45.100 -0.303 0.000 0.641 307 G HN 0.771 nan 8.290 nan 0.000 0.530 308 T N -1.142 113.359 114.554 -0.090 0.000 2.882 308 T HA 0.741 5.090 4.350 -0.001 0.000 0.287 308 T C 0.836 175.556 174.700 0.033 0.000 1.014 308 T CA 0.582 62.677 62.100 -0.009 0.000 1.049 308 T CB 2.416 71.308 68.868 0.040 0.000 1.001 308 T HN 1.540 nan 8.240 nan 0.000 0.525 309 G N -0.185 108.658 108.800 0.072 0.000 3.003 309 G HA2 0.532 4.492 3.960 -0.001 0.000 0.243 309 G HA3 0.532 4.492 3.960 -0.001 0.000 0.243 309 G C -2.104 172.952 174.900 0.261 0.000 1.176 309 G CA -0.865 44.277 45.100 0.071 0.000 0.812 309 G HN 0.719 nan 8.290 nan 0.000 0.584 310 Y N 0.919 121.268 120.300 0.081 0.000 2.331 310 Y HA 0.469 5.018 4.550 -0.001 0.000 0.326 310 Y C 0.468 176.409 175.900 0.068 0.000 1.020 310 Y CA -1.086 57.078 58.100 0.107 0.000 1.136 310 Y CB 1.571 40.135 38.460 0.174 0.000 1.157 310 Y HN 0.600 nan 8.280 nan 0.000 0.444 311 V N 3.558 123.516 119.914 0.073 0.000 3.178 311 V HA 0.213 4.332 4.120 -0.001 0.000 0.306 311 V C 0.605 176.888 176.094 0.315 0.000 1.107 311 V CA -0.765 61.609 62.300 0.124 0.000 1.195 311 V CB 0.384 32.207 31.823 0.001 0.000 0.993 311 V HN 0.922 nan 8.190 nan 0.000 0.493 312 R N 3.660 124.286 120.500 0.210 0.000 2.583 312 R HA 0.144 4.483 4.340 -0.001 0.000 0.274 312 R C -0.050 176.395 176.300 0.243 0.000 0.998 312 R CA 0.623 56.839 56.100 0.193 0.000 1.081 312 R CB -0.059 30.256 30.300 0.024 0.000 0.940 312 R HN 1.214 nan 8.270 nan 0.000 0.413 313 H N 0.074 119.117 119.070 -0.045 0.000 2.932 313 H HA 0.324 4.880 4.556 -0.001 0.000 0.307 313 H C -1.787 173.489 175.328 -0.087 0.000 1.391 313 H CA -0.827 55.203 56.048 -0.030 0.000 1.130 313 H CB 0.943 30.749 29.762 0.074 0.000 1.836 313 H HN 0.268 nan 8.280 nan 0.000 0.522 314 V N 1.835 121.755 119.914 0.010 0.000 2.448 314 V HA 0.099 4.218 4.120 -0.001 0.000 0.295 314 V C 0.411 176.632 176.094 0.212 0.000 1.025 314 V CA -0.428 61.919 62.300 0.079 0.000 0.859 314 V CB 1.521 33.419 31.823 0.124 0.000 0.988 314 V HN 0.766 nan 8.190 nan 0.000 0.431 315 D N 2.747 123.351 120.400 0.340 0.000 2.092 315 D HA -0.102 4.537 4.640 -0.001 0.000 0.193 315 D C 0.996 177.371 176.300 0.126 0.000 0.994 315 D CA 1.809 56.017 54.000 0.347 0.000 0.828 315 D CB 0.064 41.171 40.800 0.513 0.000 0.963 315 D HN 0.580 nan 8.370 nan 0.000 0.450 316 N N -0.191 118.580 118.700 0.119 0.000 2.746 316 N HA 0.138 4.877 4.740 -0.001 0.000 0.250 316 N C -2.286 173.269 175.510 0.076 0.000 1.146 316 N CA -1.578 51.500 53.050 0.045 0.000 0.828 316 N CB 1.580 40.070 38.487 0.004 0.000 1.158 316 N HN -0.133 nan 8.380 nan 0.000 0.519 317 P HA 0.130 nan 4.420 nan 0.000 0.239 317 P C -0.422 176.909 177.300 0.050 0.000 1.188 317 P CA 0.494 63.636 63.100 0.071 0.000 0.794 317 P CB 0.567 32.311 31.700 0.074 0.000 0.937 318 N N 0.225 118.948 118.700 0.038 0.000 2.338 318 N HA 0.163 4.903 4.740 -0.001 0.000 0.251 318 N C 0.675 176.201 175.510 0.027 0.000 1.199 318 N CA 0.218 53.285 53.050 0.029 0.000 0.879 318 N CB 0.170 38.669 38.487 0.021 0.000 1.159 318 N HN 0.066 nan 8.380 nan 0.000 0.514 319 G N 2.698 111.518 108.800 0.033 0.000 2.372 319 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.297 319 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.297 319 G C 0.332 175.254 174.900 0.037 0.000 1.005 319 G CA 0.642 45.764 45.100 0.036 0.000 1.173 319 G HN 0.491 nan 8.290 nan 0.000 0.511 320 D N -1.109 119.315 120.400 0.039 0.000 2.328 320 D HA 0.381 5.020 4.640 -0.001 0.000 0.221 320 D C 1.784 178.161 176.300 0.128 0.000 1.072 320 D CA 0.579 54.610 54.000 0.053 0.000 0.850 320 D CB -0.140 40.677 40.800 0.029 0.000 0.922 320 D HN 1.504 nan 8.370 nan 0.000 0.516 321 G N 0.167 109.052 108.800 0.142 0.000 2.278 321 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.210 321 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.210 321 G C 0.273 175.349 174.900 0.292 0.000 1.000 321 G CA -0.420 44.837 45.100 0.262 0.000 0.635 321 G HN 0.377 nan 8.290 nan 0.000 0.495 322 R N 0.977 121.542 120.500 0.109 0.000 2.351 322 R HA 0.425 4.764 4.340 -0.001 0.000 0.318 322 R C 1.616 177.883 176.300 -0.055 0.000 1.055 322 R CA 0.302 56.331 56.100 -0.118 0.000 0.968 322 R CB 0.295 30.441 30.300 -0.255 0.000 0.974 322 R HN 0.650 nan 8.270 nan 0.000 0.439 323 C N 0.279 119.527 119.300 -0.086 0.000 2.689 323 C HA 0.347 4.806 4.460 -0.001 0.000 0.336 323 C C 0.581 175.609 174.990 0.062 0.000 1.304 323 C CA -0.440 58.466 59.018 -0.186 0.000 1.860 323 C CB 0.075 27.404 27.740 -0.685 0.000 2.405 323 C HN 0.391 nan 8.230 nan 0.000 0.557 324 V N 2.122 122.106 119.914 0.118 0.000 2.638 324 V HA 0.474 4.594 4.120 -0.001 0.000 0.306 324 V C -0.467 175.649 176.094 0.036 0.000 1.052 324 V CA 0.155 62.547 62.300 0.154 0.000 0.885 324 V CB 1.807 33.748 31.823 0.198 0.000 0.999 324 V HN 0.412 nan 8.190 nan 0.000 0.424 325 T N 3.337 117.723 114.554 -0.280 0.000 2.795 325 T HA 0.381 4.730 4.350 -0.001 0.000 0.282 325 T C -0.521 173.772 174.700 -0.679 0.000 0.980 325 T CA -0.206 61.490 62.100 -0.672 0.000 1.012 325 T CB 1.089 69.203 68.868 -1.257 0.000 0.936 325 T HN 0.812 nan 8.240 nan 0.000 0.457 326 C N 6.056 124.968 119.300 -0.646 0.000 2.340 326 C HA 0.749 5.209 4.460 -0.001 0.000 0.323 326 C C -0.755 173.829 174.990 -0.677 0.000 1.260 326 C CA -0.805 57.821 59.018 -0.653 0.000 1.464 326 C CB -1.464 26.044 27.740 -0.386 0.000 2.156 326 C HN 0.873 nan 8.230 nan 0.000 0.476 327 I N 5.820 125.994 120.570 -0.660 0.000 2.465 327 I HA 0.342 4.512 4.170 -0.001 0.000 0.291 327 I C -1.178 174.557 176.117 -0.636 0.000 1.014 327 I CA -0.649 60.263 61.300 -0.647 0.000 1.093 327 I CB 1.741 39.334 38.000 -0.677 0.000 1.267 327 I HN 0.596 nan 8.210 nan 0.000 0.431 328 Y N 6.840 126.736 120.300 -0.673 0.000 2.328 328 Y HA 0.507 5.056 4.550 -0.001 0.000 0.337 328 Y C -1.307 174.299 175.900 -0.490 0.000 0.966 328 Y CA -0.758 57.047 58.100 -0.492 0.000 1.136 328 Y CB 0.811 39.097 38.460 -0.289 0.000 1.170 328 Y HN 0.321 nan 8.280 nan 0.000 0.470 329 Y N 6.146 126.029 120.300 -0.695 0.000 2.352 329 Y HA 0.435 4.985 4.550 -0.000 0.000 0.326 329 Y C -0.023 175.462 175.900 -0.691 0.000 1.166 329 Y CA -1.002 56.777 58.100 -0.535 0.000 1.182 329 Y CB 1.339 39.567 38.460 -0.387 0.000 1.216 329 Y HN 0.599 nan 8.280 nan 0.000 0.474 330 L N -0.306 120.843 121.223 -0.124 0.000 3.186 330 L HA 0.534 4.874 4.340 -0.001 0.000 0.317 330 L C -1.162 175.905 176.870 0.328 0.000 1.296 330 L CA -0.460 54.389 54.840 0.015 0.000 0.870 330 L CB 0.031 42.117 42.059 0.044 0.000 1.302 330 L HN 0.359 nan 8.230 nan 0.000 0.590 331 N N 1.994 120.857 118.700 0.273 0.000 2.589 331 N HA 0.241 4.980 4.740 -0.001 0.000 0.232 331 N C -0.546 175.182 175.510 0.364 0.000 1.015 331 N CA -0.347 52.900 53.050 0.328 0.000 0.931 331 N CB 1.335 39.945 38.487 0.206 0.000 1.150 331 N HN 0.300 nan 8.380 nan 0.000 0.512 332 K N 1.283 121.835 120.400 0.253 0.000 2.448 332 K HA -0.040 4.279 4.320 -0.001 0.000 0.278 332 K C 0.064 176.730 176.600 0.110 0.000 1.009 332 K CA 0.234 56.541 56.287 0.033 0.000 0.995 332 K CB 0.542 32.904 32.500 -0.230 0.000 0.917 332 K HN 0.492 nan 8.250 nan 0.000 0.481 333 D N 1.332 121.784 120.400 0.087 0.000 2.686 333 D HA -0.243 4.396 4.640 -0.001 0.000 0.235 333 D C -0.265 176.108 176.300 0.121 0.000 1.160 333 D CA 0.785 54.831 54.000 0.076 0.000 0.645 333 D CB -0.608 40.198 40.800 0.010 0.000 1.039 333 D HN 0.557 nan 8.370 nan 0.000 0.423 334 W N 1.578 122.884 121.300 0.010 0.000 2.253 334 W HA 0.223 4.882 4.660 -0.002 0.000 0.322 334 W C 0.003 176.515 176.519 -0.013 0.000 1.342 334 W CA 0.104 57.449 57.345 -0.000 0.000 1.218 334 W CB 0.776 30.229 29.460 -0.013 0.000 1.205 334 W HN -0.048 nan 8.180 nan 0.000 0.551 335 D N 4.637 124.741 120.400 -0.493 0.000 2.462 335 D HA 0.369 5.008 4.640 -0.001 0.000 0.249 335 D C 1.007 177.077 176.300 -0.384 0.000 1.117 335 D CA -0.080 53.743 54.000 -0.295 0.000 0.900 335 D CB 1.116 41.780 40.800 -0.227 0.000 1.039 335 D HN 0.384 nan 8.370 nan 0.000 0.516 336 A N 4.058 126.821 122.820 -0.096 0.000 1.986 336 A HA -0.226 4.093 4.320 -0.001 0.000 0.220 336 A C 1.889 179.469 177.584 -0.006 0.000 1.171 336 A CA 1.359 53.436 52.037 0.067 0.000 0.640 336 A CB -0.255 18.863 19.000 0.198 0.000 0.811 336 A HN 0.567 nan 8.150 nan 0.000 0.451 337 K N -1.189 119.188 120.400 -0.038 0.000 2.209 337 K HA -0.004 4.315 4.320 -0.001 0.000 0.204 337 K C 1.540 178.095 176.600 -0.075 0.000 1.048 337 K CA 1.280 57.543 56.287 -0.040 0.000 0.940 337 K CB -0.132 32.345 32.500 -0.039 0.000 0.729 337 K HN 0.326 nan 8.250 nan 0.000 0.451 338 V N -0.611 119.226 119.914 -0.129 0.000 3.455 338 V HA 0.030 4.150 4.120 -0.001 0.000 0.250 338 V C 0.988 176.982 176.094 -0.167 0.000 1.230 338 V CA 0.808 63.016 62.300 -0.154 0.000 1.105 338 V CB 0.898 32.621 31.823 -0.167 0.000 0.850 338 V HN 0.083 nan 8.190 nan 0.000 0.461 339 S N -0.383 115.171 115.700 -0.244 0.000 2.523 339 S HA 0.470 4.939 4.470 -0.001 0.000 0.217 339 S C 1.048 175.714 174.600 0.111 0.000 0.996 339 S CA 0.532 58.583 58.200 -0.249 0.000 0.921 339 S CB 0.761 63.358 63.200 -1.005 0.000 0.829 339 S HN 0.988 nan 8.310 nan 0.000 0.495 340 G N 1.759 110.669 108.800 0.183 0.000 2.566 340 G HA2 -0.028 3.931 3.960 -0.001 0.000 0.280 340 G HA3 -0.028 3.931 3.960 -0.001 0.000 0.280 340 G C 0.729 175.855 174.900 0.377 0.000 1.225 340 G CA -0.109 45.152 45.100 0.269 0.000 0.966 340 G HN 1.461 nan 8.290 nan 0.000 0.560 341 G N -1.269 107.648 108.800 0.194 0.000 2.179 341 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.257 341 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.257 341 G C 0.441 175.291 174.900 -0.083 0.000 1.010 341 G CA 0.874 46.011 45.100 0.062 0.000 0.736 341 G HN 1.432 nan 8.290 nan 0.000 0.513 342 I N -0.074 120.477 120.570 -0.031 0.000 2.575 342 I HA 0.322 4.492 4.170 -0.001 0.000 0.285 342 I C 0.726 176.745 176.117 -0.163 0.000 1.085 342 I CA -0.888 60.348 61.300 -0.107 0.000 1.403 342 I CB 1.134 39.099 38.000 -0.058 0.000 1.409 342 I HN 0.122 nan 8.210 nan 0.000 0.557 343 L N 7.424 128.527 121.223 -0.200 0.000 2.260 343 L HA 0.363 4.702 4.340 -0.001 0.000 0.289 343 L C -0.099 176.654 176.870 -0.196 0.000 1.057 343 L CA 0.082 54.826 54.840 -0.160 0.000 0.811 343 L CB 0.479 42.455 42.059 -0.138 0.000 1.184 343 L HN 0.553 nan 8.230 nan 0.000 0.429 344 R N 6.167 126.535 120.500 -0.221 0.000 2.343 344 R HA 0.623 4.963 4.340 -0.001 0.000 0.320 344 R C -1.359 174.661 176.300 -0.466 0.000 0.956 344 R CA -0.529 55.331 56.100 -0.401 0.000 0.836 344 R CB 0.720 30.667 30.300 -0.589 0.000 1.151 344 R HN 0.792 nan 8.270 nan 0.000 0.450 345 I N 5.007 125.311 120.570 -0.444 0.000 2.412 345 I HA 0.294 4.463 4.170 -0.001 0.000 0.296 345 I C -0.743 175.159 176.117 -0.359 0.000 0.987 345 I CA -0.888 60.213 61.300 -0.331 0.000 1.180 345 I CB 1.538 39.350 38.000 -0.313 0.000 1.340 345 I HN 0.592 nan 8.210 nan 0.000 0.455 346 F N 6.016 125.997 119.950 0.053 0.000 2.344 346 F HA 0.380 4.907 4.527 -0.000 0.000 0.344 346 F C -2.156 173.689 175.800 0.076 0.000 1.140 346 F CA -2.541 55.524 58.000 0.108 0.000 1.256 346 F CB -0.144 38.920 39.000 0.107 0.000 1.573 346 F HN 0.183 nan 8.300 nan 0.000 0.547 347 P HA 0.040 nan 4.420 nan 0.000 0.265 347 P C 0.878 178.268 177.300 0.150 0.000 1.187 347 P CA 0.649 63.825 63.100 0.127 0.000 0.766 347 P CB 0.695 32.435 31.700 0.067 0.000 0.820 348 E N 1.356 121.655 120.200 0.165 0.000 3.865 348 E HA -0.293 4.057 4.350 -0.001 0.000 0.284 348 E C 1.164 177.842 176.600 0.130 0.000 1.315 348 E CA 2.236 58.728 56.400 0.152 0.000 1.960 348 E CB -2.033 27.746 29.700 0.131 0.000 1.748 348 E HN 1.011 nan 8.360 nan 0.000 0.299 349 G N 1.092 109.960 108.800 0.114 0.000 5.005 349 G HA2 0.275 4.234 3.960 -0.001 0.000 0.222 349 G HA3 0.275 4.234 3.960 -0.001 0.000 0.222 349 G C -0.428 174.522 174.900 0.084 0.000 1.437 349 G CA 0.171 45.329 45.100 0.097 0.000 0.894 349 G HN 0.614 nan 8.290 nan 0.000 0.394 350 K N -0.226 120.228 120.400 0.091 0.000 2.206 350 K HA 0.812 5.132 4.320 -0.001 0.000 0.264 350 K C 1.414 178.054 176.600 0.067 0.000 0.967 350 K CA 0.004 56.330 56.287 0.065 0.000 0.844 350 K CB 2.405 34.935 32.500 0.051 0.000 1.099 350 K HN 0.247 nan 8.250 nan 0.000 0.441 351 A N 2.784 125.630 122.820 0.042 0.000 1.899 351 A HA -0.264 4.056 4.320 -0.001 0.000 0.230 351 A C 1.175 178.760 177.584 0.001 0.000 1.593 351 A CA 1.625 53.679 52.037 0.029 0.000 0.728 351 A CB -0.779 18.217 19.000 -0.006 0.000 0.848 351 A HN 0.884 nan 8.150 nan 0.000 0.490 352 Q N -1.146 118.599 119.800 -0.092 0.000 2.697 352 Q HA 0.450 4.790 4.340 -0.001 0.000 0.196 352 Q C -0.293 175.621 176.000 -0.144 0.000 1.121 352 Q CA 0.403 56.033 55.803 -0.288 0.000 1.151 352 Q CB 0.269 28.837 28.738 -0.283 0.000 1.250 352 Q HN 0.588 nan 8.270 nan 0.000 0.658 353 F N -2.233 117.683 119.950 -0.057 0.000 2.675 353 F HA 0.815 5.341 4.527 -0.002 0.000 0.324 353 F C -1.013 174.665 175.800 -0.204 0.000 1.106 353 F CA -1.670 56.206 58.000 -0.207 0.000 0.970 353 F CB 0.968 39.674 39.000 -0.490 0.000 1.385 353 F HN 0.353 nan 8.300 nan 0.000 0.489 354 A N 0.686 123.538 122.820 0.054 0.000 2.335 354 A HA 0.624 4.943 4.320 -0.001 0.000 0.304 354 A C -1.674 175.876 177.584 -0.056 0.000 1.118 354 A CA -0.629 51.401 52.037 -0.012 0.000 0.757 354 A CB 0.535 19.485 19.000 -0.084 0.000 1.188 354 A HN 0.659 nan 8.150 nan 0.000 0.460 355 D N 2.123 122.516 120.400 -0.012 0.000 2.232 355 D HA 0.526 5.165 4.640 -0.001 0.000 0.242 355 D C -0.519 175.728 176.300 -0.088 0.000 1.093 355 D CA 0.440 54.398 54.000 -0.071 0.000 0.845 355 D CB 1.506 42.294 40.800 -0.021 0.000 1.124 355 D HN 0.438 nan 8.370 nan 0.000 0.467 356 I N 1.829 122.316 120.570 -0.137 0.000 2.466 356 I HA 0.150 4.319 4.170 -0.001 0.000 0.289 356 I C 0.343 176.316 176.117 -0.240 0.000 1.026 356 I CA -0.779 60.425 61.300 -0.159 0.000 1.078 356 I CB 1.877 39.785 38.000 -0.155 0.000 1.249 356 I HN 0.033 nan 8.210 nan 0.000 0.429 357 E N 7.439 127.502 120.200 -0.229 0.000 2.331 357 E HA 0.199 4.548 4.350 -0.001 0.000 0.272 357 E C -2.094 174.139 176.600 -0.612 0.000 1.036 357 E CA -1.705 54.523 56.400 -0.287 0.000 0.864 357 E CB 0.709 30.358 29.700 -0.084 0.000 1.035 357 E HN 0.329 nan 8.360 nan 0.000 0.408 358 P HA 0.001 nan 4.420 nan 0.000 0.238 358 P C -0.502 176.349 177.300 -0.749 0.000 1.714 358 P CA 0.070 62.337 63.100 -1.388 0.000 0.908 358 P CB -0.203 30.752 31.700 -1.242 0.000 1.893 359 K N 1.493 121.621 120.400 -0.454 0.000 2.412 359 K HA 0.047 4.367 4.320 -0.001 0.000 0.281 359 K C -0.048 176.545 176.600 -0.013 0.000 1.027 359 K CA -0.662 55.561 56.287 -0.108 0.000 0.989 359 K CB 0.025 32.494 32.500 -0.053 0.000 0.935 359 K HN 0.005 nan 8.250 nan 0.000 0.475 360 F N 4.718 124.647 119.950 -0.034 0.000 2.635 360 F HA -0.128 4.398 4.527 -0.001 0.000 0.379 360 F C 0.827 176.599 175.800 -0.047 0.000 1.094 360 F CA 1.423 59.401 58.000 -0.035 0.000 1.300 360 F CB 0.176 39.193 39.000 0.029 0.000 1.035 360 F HN 0.978 nan 8.300 nan 0.000 0.581 361 D N 2.527 122.314 120.400 -1.022 0.000 3.059 361 D HA -0.299 4.340 4.640 -0.001 0.000 0.220 361 D C 0.162 176.350 176.300 -0.187 0.000 1.169 361 D CA 1.171 54.765 54.000 -0.677 0.000 0.902 361 D CB -0.893 39.564 40.800 -0.572 0.000 1.116 361 D HN 0.807 nan 8.370 nan 0.000 0.417 362 R N 0.169 120.530 120.500 -0.231 0.000 2.349 362 R HA 0.522 4.861 4.340 -0.001 0.000 0.299 362 R C -0.730 175.564 176.300 -0.010 0.000 1.027 362 R CA -0.663 55.425 56.100 -0.020 0.000 0.958 362 R CB 0.681 30.999 30.300 0.030 0.000 1.047 362 R HN 0.134 nan 8.270 nan 0.000 0.468 363 L N 5.295 126.522 121.223 0.006 0.000 2.329 363 L HA 0.518 4.857 4.340 -0.001 0.000 0.279 363 L C -1.568 175.173 176.870 -0.216 0.000 1.014 363 L CA -0.570 54.151 54.840 -0.198 0.000 0.814 363 L CB 1.695 43.450 42.059 -0.505 0.000 1.257 363 L HN 0.644 nan 8.230 nan 0.000 0.424 364 L N 4.484 125.483 121.223 -0.373 0.000 2.386 364 L HA 0.600 4.939 4.340 -0.001 0.000 0.271 364 L C -1.692 174.880 176.870 -0.497 0.000 0.993 364 L CA -0.468 54.233 54.840 -0.232 0.000 0.819 364 L CB 1.927 43.985 42.059 -0.002 0.000 1.294 364 L HN 0.581 nan 8.230 nan 0.000 0.414 365 F N 4.521 124.419 119.950 -0.087 0.000 2.556 365 F HA 0.642 5.168 4.527 -0.001 0.000 0.314 365 F C -0.347 175.389 175.800 -0.107 0.000 1.106 365 F CA -0.598 57.285 58.000 -0.196 0.000 0.911 365 F CB 2.005 40.861 39.000 -0.240 0.000 1.190 365 F HN 0.325 nan 8.300 nan 0.000 0.448 366 F N -0.796 119.101 119.950 -0.088 0.000 2.688 366 F HA 0.525 5.051 4.527 -0.001 0.000 0.308 366 F C -1.605 174.155 175.800 -0.066 0.000 1.117 366 F CA -2.166 55.715 58.000 -0.198 0.000 0.976 366 F CB 0.480 39.383 39.000 -0.161 0.000 1.291 366 F HN 0.446 nan 8.300 nan 0.000 0.439 367 W N 2.407 123.872 121.300 0.275 0.000 2.295 367 W HA 0.285 4.945 4.660 0.000 0.000 0.335 367 W C 1.013 177.675 176.519 0.237 0.000 1.351 367 W CA -0.271 57.186 57.345 0.186 0.000 1.273 367 W CB 0.771 30.354 29.460 0.206 0.000 1.214 367 W HN 0.701 nan 8.180 nan 0.000 0.563 368 S N 0.876 116.804 115.700 0.378 0.000 2.489 368 S HA -0.143 4.326 4.470 -0.001 0.000 0.228 368 S C 0.558 175.343 174.600 0.307 0.000 0.995 368 S CA 0.764 59.151 58.200 0.311 0.000 0.934 368 S CB -0.451 62.882 63.200 0.221 0.000 0.771 368 S HN 0.637 nan 8.310 nan 0.000 0.522 369 D N 0.886 121.447 120.400 0.268 0.000 2.376 369 D HA 0.142 4.781 4.640 -0.001 0.000 0.268 369 D C 1.028 177.461 176.300 0.222 0.000 1.252 369 D CA -0.513 53.605 54.000 0.197 0.000 1.041 369 D CB 0.215 41.092 40.800 0.129 0.000 1.109 369 D HN -0.245 nan 8.370 nan 0.000 0.552 370 R N -1.311 119.285 120.500 0.160 0.000 2.211 370 R HA -0.061 4.278 4.340 -0.001 0.000 0.240 370 R C 2.175 178.577 176.300 0.171 0.000 1.144 370 R CA 1.150 57.337 56.100 0.146 0.000 0.992 370 R CB -0.361 29.999 30.300 0.101 0.000 0.869 370 R HN 0.379 nan 8.270 nan 0.000 0.462 371 R N -0.085 120.538 120.500 0.205 0.000 2.193 371 R HA 0.005 4.345 4.340 -0.001 0.000 0.229 371 R C 0.055 176.509 176.300 0.257 0.000 1.110 371 R CA 0.919 57.158 56.100 0.232 0.000 0.988 371 R CB 0.018 30.496 30.300 0.296 0.000 0.871 371 R HN 0.109 nan 8.270 nan 0.000 0.458 372 N N 0.483 119.354 118.700 0.286 0.000 2.886 372 N HA 0.219 4.958 4.740 -0.001 0.000 0.285 372 N C -2.754 172.926 175.510 0.284 0.000 1.706 372 N CA -1.419 51.777 53.050 0.244 0.000 0.904 372 N CB 1.506 40.136 38.487 0.238 0.000 1.224 372 N HN -0.054 nan 8.380 nan 0.000 0.488 373 P HA 0.099 nan 4.420 nan 0.000 0.271 373 P C -0.333 177.158 177.300 0.318 0.000 1.216 373 P CA 0.539 63.756 63.100 0.195 0.000 0.776 373 P CB 0.612 32.387 31.700 0.126 0.000 0.881 374 H N 0.294 119.375 119.070 0.018 0.000 2.948 374 H HA 0.624 5.179 4.556 -0.001 0.000 0.315 374 H C -1.320 174.064 175.328 0.093 0.000 1.360 374 H CA -0.966 55.095 56.048 0.022 0.000 1.125 374 H CB 1.746 31.347 29.762 -0.267 0.000 1.844 374 H HN 0.515 nan 8.280 nan 0.000 0.529 375 E N 0.387 120.696 120.200 0.181 0.000 2.412 375 E HA 0.502 4.852 4.350 -0.001 0.000 0.279 375 E C -1.696 174.987 176.600 0.138 0.000 0.984 375 E CA -1.112 55.423 56.400 0.225 0.000 0.788 375 E CB 2.684 32.530 29.700 0.244 0.000 1.277 375 E HN 0.268 nan 8.360 nan 0.000 0.455 376 V N 2.443 122.445 119.914 0.147 0.000 2.333 376 V HA 0.167 4.286 4.120 -0.001 0.000 0.274 376 V C 0.110 176.165 176.094 -0.064 0.000 1.028 376 V CA -0.613 61.667 62.300 -0.033 0.000 0.851 376 V CB 0.842 32.555 31.823 -0.184 0.000 1.000 376 V HN 0.596 nan 8.190 nan 0.000 0.456 377 Q N 5.230 124.980 119.800 -0.084 0.000 2.432 377 Q HA 0.178 4.518 4.340 -0.001 0.000 0.264 377 Q C -2.262 173.668 176.000 -0.116 0.000 1.035 377 Q CA -1.543 54.222 55.803 -0.064 0.000 0.908 377 Q CB 0.147 28.858 28.738 -0.045 0.000 1.280 377 Q HN 0.453 nan 8.270 nan 0.000 0.455 378 P HA -0.134 nan 4.420 nan 0.000 0.261 378 P C -1.427 175.612 177.300 -0.435 0.000 1.165 378 P CA 0.664 63.593 63.100 -0.286 0.000 0.759 378 P CB 0.346 31.881 31.700 -0.275 0.000 0.772 379 A N 3.654 126.223 122.820 -0.417 0.000 2.288 379 A HA 0.408 4.728 4.320 -0.001 0.000 0.320 379 A C -0.543 176.818 177.584 -0.371 0.000 1.217 379 A CA -0.331 51.572 52.037 -0.223 0.000 0.840 379 A CB 0.171 19.158 19.000 -0.022 0.000 1.179 379 A HN 0.546 nan 8.150 nan 0.000 0.504 380 Y N 1.237 121.579 120.300 0.071 0.000 2.507 380 Y HA 0.523 5.072 4.550 -0.001 0.000 0.254 380 Y C 1.002 176.892 175.900 -0.017 0.000 1.171 380 Y CA 0.567 58.672 58.100 0.009 0.000 1.238 380 Y CB 0.334 38.772 38.460 -0.036 0.000 1.148 380 Y HN 0.780 nan 8.280 nan 0.000 0.525 381 A N -0.749 122.139 122.820 0.114 0.000 2.556 381 A HA 0.613 4.933 4.320 -0.001 0.000 0.294 381 A C -0.254 177.458 177.584 0.214 0.000 1.091 381 A CA -0.787 51.296 52.037 0.077 0.000 0.704 381 A CB 0.433 19.332 19.000 -0.168 0.000 1.300 381 A HN -0.001 nan 8.150 nan 0.000 0.406 382 T N 1.675 116.317 114.554 0.147 0.000 2.871 382 T HA 0.259 4.608 4.350 -0.001 0.000 0.296 382 T C 0.244 175.016 174.700 0.120 0.000 0.998 382 T CA 0.764 62.889 62.100 0.043 0.000 1.162 382 T CB -0.254 68.608 68.868 -0.010 0.000 0.947 382 T HN 0.557 nan 8.240 nan 0.000 0.536 383 R N 2.748 123.204 120.500 -0.073 0.000 2.476 383 R HA 0.403 4.742 4.340 -0.001 0.000 0.305 383 R C -1.608 174.568 176.300 -0.206 0.000 0.965 383 R CA -0.634 55.399 56.100 -0.112 0.000 0.867 383 R CB 0.829 31.050 30.300 -0.132 0.000 1.176 383 R HN 0.564 nan 8.270 nan 0.000 0.447 384 Y N 1.812 122.131 120.300 0.033 0.000 2.409 384 Y HA 0.742 5.291 4.550 -0.002 0.000 0.339 384 Y C 0.132 176.052 175.900 0.034 0.000 1.033 384 Y CA -0.413 57.715 58.100 0.047 0.000 1.094 384 Y CB 2.484 40.982 38.460 0.062 0.000 1.210 384 Y HN 0.730 nan 8.280 nan 0.000 0.456 385 A N 2.789 125.720 122.820 0.184 0.000 2.604 385 A HA 0.819 5.139 4.320 -0.001 0.000 0.295 385 A C -1.778 175.760 177.584 -0.077 0.000 1.067 385 A CA -0.661 51.355 52.037 -0.035 0.000 0.683 385 A CB 1.181 20.121 19.000 -0.100 0.000 1.281 385 A HN 0.663 nan 8.150 nan 0.000 0.407 386 I N 1.666 122.126 120.570 -0.183 0.000 2.439 386 I HA 0.413 4.582 4.170 -0.001 0.000 0.285 386 I C -0.409 175.515 176.117 -0.321 0.000 1.021 386 I CA -0.262 60.933 61.300 -0.175 0.000 1.091 386 I CB 2.280 40.245 38.000 -0.059 0.000 1.242 386 I HN 0.596 nan 8.210 nan 0.000 0.439 387 T N 5.318 119.625 114.554 -0.411 0.000 2.855 387 T HA 0.647 4.996 4.350 -0.001 0.000 0.281 387 T C -0.494 173.821 174.700 -0.642 0.000 1.007 387 T CA -0.543 61.172 62.100 -0.642 0.000 1.009 387 T CB 2.504 70.837 68.868 -0.892 0.000 0.983 387 T HN 0.195 nan 8.240 nan 0.000 0.455 388 V N 2.743 122.216 119.914 -0.736 0.000 2.760 388 V HA 0.501 4.620 4.120 -0.001 0.000 0.309 388 V C -1.324 174.346 176.094 -0.707 0.000 1.077 388 V CA -0.891 61.076 62.300 -0.555 0.000 0.910 388 V CB 2.267 33.828 31.823 -0.437 0.000 1.008 388 V HN 0.806 nan 8.190 nan 0.000 0.424 389 W N 3.888 124.931 121.300 -0.428 0.000 2.532 389 W HA 0.542 5.202 4.660 -0.000 0.000 0.321 389 W C -1.012 175.076 176.519 -0.718 0.000 1.037 389 W CA -0.745 56.313 57.345 -0.478 0.000 1.220 389 W CB 1.692 30.902 29.460 -0.416 0.000 1.361 389 W HN 0.498 nan 8.180 nan 0.000 0.468 390 Y N 1.894 122.117 120.300 -0.129 0.000 2.323 390 Y HA 0.321 4.870 4.550 -0.001 0.000 0.331 390 Y C 0.014 175.776 175.900 -0.230 0.000 1.092 390 Y CA -0.362 57.655 58.100 -0.137 0.000 1.150 390 Y CB 0.801 39.251 38.460 -0.018 0.000 1.200 390 Y HN 0.088 nan 8.280 nan 0.000 0.472 391 F N 1.301 121.360 119.950 0.181 0.000 2.404 391 F HA 0.210 4.737 4.527 -0.001 0.000 0.339 391 F C 0.204 176.046 175.800 0.069 0.000 1.105 391 F CA -1.101 56.951 58.000 0.086 0.000 1.087 391 F CB 0.920 39.952 39.000 0.054 0.000 1.143 391 F HN 0.422 nan 8.300 nan 0.000 0.491 392 D N 1.834 122.362 120.400 0.212 0.000 2.277 392 D HA 0.429 5.069 4.640 -0.001 0.000 0.249 392 D C 0.858 177.252 176.300 0.157 0.000 1.134 392 D CA -0.107 53.977 54.000 0.141 0.000 0.863 392 D CB 1.645 42.482 40.800 0.062 0.000 1.143 392 D HN 0.585 nan 8.370 nan 0.000 0.458 393 A N 4.110 127.011 122.820 0.136 0.000 1.903 393 A HA -0.267 4.052 4.320 -0.001 0.000 0.219 393 A C 1.875 179.497 177.584 0.064 0.000 1.191 393 A CA 1.958 54.048 52.037 0.088 0.000 0.638 393 A CB -0.670 18.374 19.000 0.074 0.000 0.823 393 A HN 0.840 nan 8.150 nan 0.000 0.451 394 D N -1.144 119.303 120.400 0.078 0.000 2.103 394 D HA -0.169 4.470 4.640 -0.001 0.000 0.199 394 D C 1.967 178.299 176.300 0.054 0.000 0.978 394 D CA 1.450 55.484 54.000 0.058 0.000 0.829 394 D CB -0.187 40.650 40.800 0.062 0.000 0.981 394 D HN 0.652 nan 8.370 nan 0.000 0.464 395 E N 0.464 120.711 120.200 0.077 0.000 2.118 395 E HA -0.209 4.140 4.350 -0.001 0.000 0.195 395 E C 2.350 178.979 176.600 0.049 0.000 0.992 395 E CA 0.659 57.099 56.400 0.067 0.000 0.804 395 E CB 0.017 29.766 29.700 0.082 0.000 0.741 395 E HN 0.133 nan 8.360 nan 0.000 0.458 396 R N -0.118 120.412 120.500 0.050 0.000 2.073 396 R HA -0.065 4.274 4.340 -0.001 0.000 0.229 396 R C 2.216 178.485 176.300 -0.052 0.000 1.120 396 R CA 1.072 57.162 56.100 -0.016 0.000 0.967 396 R CB -0.218 30.035 30.300 -0.079 0.000 0.862 396 R HN 0.172 nan 8.270 nan 0.000 0.436 397 A N 1.947 124.750 122.820 -0.028 0.000 1.972 397 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 397 A C 1.982 179.551 177.584 -0.025 0.000 1.169 397 A CA 1.602 53.619 52.037 -0.032 0.000 0.635 397 A CB -0.390 18.601 19.000 -0.015 0.000 0.810 397 A HN 0.548 nan 8.150 nan 0.000 0.446 398 R N -1.239 119.254 120.500 -0.011 0.000 2.334 398 R HA 0.502 4.841 4.340 -0.001 0.000 0.216 398 R C 1.764 178.058 176.300 -0.010 0.000 0.905 398 R CA 0.851 56.946 56.100 -0.008 0.000 1.064 398 R CB -0.382 29.920 30.300 0.003 0.000 1.046 398 R HN 0.208 nan 8.270 nan 0.000 0.508 399 A N 2.603 125.414 122.820 -0.016 0.000 1.927 399 A HA -0.209 4.111 4.320 -0.001 0.000 0.220 399 A C 1.809 179.381 177.584 -0.020 0.000 1.185 399 A CA 1.649 53.678 52.037 -0.015 0.000 0.639 399 A CB -0.333 18.652 19.000 -0.025 0.000 0.820 399 A HN 0.389 nan 8.150 nan 0.000 0.451 400 K N -0.614 119.769 120.400 -0.029 0.000 2.439 400 K HA 0.013 4.332 4.320 -0.001 0.000 0.197 400 K C 1.183 177.772 176.600 -0.019 0.000 1.041 400 K CA 1.214 57.484 56.287 -0.027 0.000 0.970 400 K CB 0.008 32.487 32.500 -0.034 0.000 0.773 400 K HN 0.577 nan 8.250 nan 0.000 0.479 401 V N -1.332 118.574 119.914 -0.015 0.000 3.477 401 V HA 0.121 4.240 4.120 -0.001 0.000 0.297 401 V C 0.321 176.412 176.094 -0.005 0.000 1.433 401 V CA -0.591 61.703 62.300 -0.010 0.000 1.052 401 V CB -0.587 31.230 31.823 -0.010 0.000 0.895 401 V HN 0.088 nan 8.190 nan 0.000 0.438 402 K N 0.000 120.398 120.400 -0.003 0.000 2.780 402 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 402 K CA 0.000 56.288 56.287 0.002 0.000 0.838 402 K CB 0.000 32.504 32.500 0.006 0.000 1.064 402 K HN 0.000 nan 8.250 nan 0.000 0.543