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 3gtm_1_S DATA FIRST_RESID 147 DATA SEQUENCE KLRDQVLKAL YDVLAKESEH PPQSILHTAK AIESEMNKVN NCDTNEAAYK DATA SEQUENCE ARYRIIYSNV ISKNNPDLKH KIANGDITPE FLATCDAKDL APAPLKQKIE DATA SEQUENCE EIAKQNLYNA QGATIERSVT DRFTCGKCKE KKVSYYQLQT RSADHPLTTF DATA SEQUENCE CTCEACGNRW KFS 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 147 K HA 0.000 nan 4.320 nan 0.000 0.191 147 K C 0.000 176.610 176.600 0.017 0.000 0.988 147 K CA 0.000 56.291 56.287 0.006 0.000 0.838 147 K CB 0.000 32.500 32.500 0.000 0.000 1.064 148 L N 0.889 122.127 121.223 0.025 0.000 4.555 148 L HA -0.399 3.941 4.340 -0.000 0.000 0.431 148 L C 1.272 178.176 176.870 0.057 0.000 1.136 148 L CA 0.980 55.846 54.840 0.042 0.000 0.972 148 L CB -1.278 40.814 42.059 0.056 0.000 1.999 148 L HN 0.643 nan 8.230 nan 0.000 0.900 149 R N 0.176 120.701 120.500 0.042 0.000 2.236 149 R HA -0.077 4.263 4.340 -0.000 0.000 0.208 149 R C 1.489 177.819 176.300 0.051 0.000 1.036 149 R CA 1.182 57.311 56.100 0.048 0.000 1.001 149 R CB -0.103 30.215 30.300 0.030 0.000 0.896 149 R HN 0.480 nan 8.270 nan 0.000 0.464 150 D N 1.165 121.587 120.400 0.036 0.000 2.097 150 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 150 D C 1.789 178.112 176.300 0.037 0.000 0.989 150 D CA 1.266 55.283 54.000 0.027 0.000 0.827 150 D CB -0.287 40.521 40.800 0.013 0.000 0.966 150 D HN 0.305 nan 8.370 nan 0.000 0.456 151 Q N 0.336 120.161 119.800 0.042 0.000 2.135 151 Q HA -0.089 4.251 4.340 -0.000 0.000 0.204 151 Q C 2.382 178.415 176.000 0.055 0.000 0.981 151 Q CA 0.968 56.798 55.803 0.045 0.000 0.856 151 Q CB -0.069 28.697 28.738 0.046 0.000 0.902 151 Q HN 0.202 nan 8.270 nan 0.000 0.425 152 V N 1.183 121.140 119.914 0.071 0.000 2.307 152 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 152 V C 2.248 178.378 176.094 0.061 0.000 1.045 152 V CA 1.399 63.745 62.300 0.077 0.000 1.024 152 V CB -0.616 31.265 31.823 0.096 0.000 0.651 152 V HN 0.308 nan 8.190 nan 0.000 0.449 153 L N -0.142 121.135 121.223 0.091 0.000 1.956 153 L HA -0.277 4.063 4.340 -0.000 0.000 0.216 153 L C 2.643 179.635 176.870 0.202 0.000 1.073 153 L CA 2.301 57.246 54.840 0.174 0.000 0.762 153 L CB -0.658 41.471 42.059 0.117 0.000 0.889 153 L HN 0.267 nan 8.230 nan 0.000 0.433 154 K N -0.086 120.373 120.400 0.097 0.000 2.074 154 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 154 K C 1.987 178.621 176.600 0.057 0.000 1.048 154 K CA 1.527 57.857 56.287 0.072 0.000 0.926 154 K CB -0.333 32.184 32.500 0.029 0.000 0.713 154 K HN 0.339 nan 8.250 nan 0.000 0.444 155 A N 0.940 123.771 122.820 0.019 0.000 1.849 155 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 155 A C 2.094 179.605 177.584 -0.122 0.000 1.202 155 A CA 2.022 54.036 52.037 -0.037 0.000 0.629 155 A CB -0.929 18.037 19.000 -0.056 0.000 0.834 155 A HN 0.294 nan 8.150 nan 0.000 0.447 156 L N -2.520 118.585 121.223 -0.196 0.000 1.937 156 L HA -0.195 4.145 4.340 -0.000 0.000 0.213 156 L C 2.609 179.395 176.870 -0.140 0.000 1.077 156 L CA 2.021 56.685 54.840 -0.293 0.000 0.758 156 L CB -1.550 40.294 42.059 -0.358 0.000 0.888 156 L HN 0.458 nan 8.230 nan 0.000 0.433 157 Y N 0.867 121.114 120.300 -0.088 0.000 1.967 157 Y HA -0.413 4.137 4.550 -0.000 0.000 0.260 157 Y C 2.650 178.524 175.900 -0.042 0.000 1.181 157 Y CA 2.182 60.250 58.100 -0.053 0.000 1.097 157 Y CB -0.741 37.693 38.460 -0.043 0.000 0.934 157 Y HN 0.315 nan 8.280 nan 0.000 0.492 158 D N -0.417 120.072 120.400 0.149 0.000 2.106 158 D HA -0.185 4.455 4.640 -0.000 0.000 0.191 158 D C 2.198 178.521 176.300 0.040 0.000 0.997 158 D CA 1.668 55.712 54.000 0.072 0.000 0.834 158 D CB -0.414 40.414 40.800 0.047 0.000 0.956 158 D HN 0.108 nan 8.370 nan 0.000 0.448 159 V N 0.316 120.237 119.914 0.011 0.000 2.261 159 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 159 V C 2.483 178.583 176.094 0.010 0.000 1.047 159 V CA 1.351 63.653 62.300 0.004 0.000 1.015 159 V CB -0.429 31.383 31.823 -0.018 0.000 0.642 159 V HN 0.332 nan 8.190 nan 0.000 0.446 160 L N -0.483 120.734 121.223 -0.010 0.000 2.465 160 L HA 0.013 4.353 4.340 -0.000 0.000 0.224 160 L C 2.035 178.921 176.870 0.027 0.000 1.145 160 L CA 1.054 55.894 54.840 0.000 0.000 0.834 160 L CB -0.463 41.575 42.059 -0.036 0.000 0.944 160 L HN 0.389 nan 8.230 nan 0.000 0.451 161 A N -1.091 121.752 122.820 0.040 0.000 2.312 161 A HA 0.059 4.379 4.320 -0.000 0.000 0.215 161 A C 2.067 179.682 177.584 0.052 0.000 1.256 161 A CA -0.099 51.969 52.037 0.053 0.000 0.966 161 A CB 0.257 19.296 19.000 0.066 0.000 1.053 161 A HN 0.153 nan 8.150 nan 0.000 0.510 162 K N 0.190 120.618 120.400 0.047 0.000 2.348 162 K HA 0.080 4.400 4.320 -0.000 0.000 0.194 162 K C 1.326 177.955 176.600 0.047 0.000 1.052 162 K CA 0.700 57.012 56.287 0.042 0.000 1.004 162 K CB 0.137 32.658 32.500 0.034 0.000 0.873 162 K HN 0.470 nan 8.250 nan 0.000 0.523 163 E N 0.522 120.752 120.200 0.050 0.000 2.048 163 E HA -0.178 4.172 4.350 -0.000 0.000 0.202 163 E C 0.137 176.782 176.600 0.075 0.000 1.021 163 E CA 1.556 57.987 56.400 0.052 0.000 0.825 163 E CB -0.010 29.718 29.700 0.048 0.000 0.756 163 E HN 0.255 nan 8.360 nan 0.000 0.454 164 S N -0.679 115.088 115.700 0.111 0.000 2.546 164 S HA 0.290 4.760 4.470 -0.000 0.000 0.272 164 S C -0.324 174.393 174.600 0.195 0.000 1.140 164 S CA -0.969 57.357 58.200 0.210 0.000 0.920 164 S CB 1.738 65.132 63.200 0.323 0.000 1.083 164 S HN 0.084 nan 8.310 nan 0.000 0.476 165 E N 0.653 120.896 120.200 0.072 0.000 2.533 165 E HA -0.085 4.265 4.350 -0.000 0.000 0.203 165 E C 0.834 177.387 176.600 -0.079 0.000 1.101 165 E CA 0.501 56.878 56.400 -0.039 0.000 0.894 165 E CB -0.363 29.284 29.700 -0.089 0.000 0.843 165 E HN 0.639 nan 8.360 nan 0.000 0.552 166 H N 0.173 119.253 119.070 0.016 0.000 2.491 166 H HA 0.005 4.561 4.556 -0.000 0.000 0.290 166 H C -1.251 174.087 175.328 0.017 0.000 1.050 166 H CA 0.454 56.511 56.048 0.015 0.000 1.309 166 H CB -0.753 29.017 29.762 0.015 0.000 1.392 166 H HN 0.236 nan 8.280 nan 0.000 0.554 167 P HA 0.279 nan 4.420 nan 0.000 0.301 167 P C -2.664 174.666 177.300 0.051 0.000 1.385 167 P CA -1.601 61.543 63.100 0.073 0.000 0.902 167 P CB 2.013 33.753 31.700 0.067 0.000 0.965 168 P HA 0.351 nan 4.420 nan 0.000 0.296 168 P C 0.134 177.461 177.300 0.045 0.000 1.310 168 P CA -0.513 62.607 63.100 0.034 0.000 0.900 168 P CB 1.295 33.006 31.700 0.018 0.000 1.111 169 Q N -0.088 119.742 119.800 0.050 0.000 2.139 169 Q HA -0.262 4.077 4.340 -0.000 0.000 0.176 169 Q C 1.094 177.146 176.000 0.086 0.000 0.622 169 Q CA 1.878 57.716 55.803 0.058 0.000 1.479 169 Q CB -2.045 26.723 28.738 0.050 0.000 1.676 169 Q HN 0.672 nan 8.270 nan 0.000 0.778 170 S N -0.669 115.081 115.700 0.085 0.000 2.607 170 S HA 0.067 4.537 4.470 -0.000 0.000 0.224 170 S C 1.453 176.101 174.600 0.080 0.000 0.969 170 S CA 0.632 58.895 58.200 0.106 0.000 0.927 170 S CB -0.180 63.062 63.200 0.070 0.000 0.772 170 S HN 0.435 nan 8.310 nan 0.000 0.533 171 I N 1.167 121.774 120.570 0.061 0.000 2.252 171 I HA -0.071 4.099 4.170 -0.000 0.000 0.245 171 I C 1.671 177.782 176.117 -0.010 0.000 1.102 171 I CA 1.123 62.445 61.300 0.037 0.000 1.385 171 I CB -0.501 37.578 38.000 0.131 0.000 1.064 171 I HN 0.264 nan 8.210 nan 0.000 0.414 172 L N 0.727 121.976 121.223 0.042 0.000 2.737 172 L HA -0.034 4.306 4.340 -0.000 0.000 0.246 172 L C 1.599 178.291 176.870 -0.297 0.000 1.153 172 L CA 0.381 55.208 54.840 -0.022 0.000 0.920 172 L CB -0.702 41.313 42.059 -0.072 0.000 1.090 172 L HN 0.410 nan 8.230 nan 0.000 0.430 173 H N -2.341 116.715 119.070 -0.023 0.000 2.916 173 H HA 0.104 4.660 4.556 -0.000 0.000 0.229 173 H C 2.006 177.294 175.328 -0.066 0.000 0.917 173 H CA 0.924 56.955 56.048 -0.029 0.000 1.048 173 H CB 0.431 30.188 29.762 -0.008 0.000 1.417 173 H HN 0.152 nan 8.280 nan 0.000 0.445 174 T N 1.101 115.665 114.554 0.017 0.000 2.732 174 T HA -0.013 4.337 4.350 -0.000 0.000 0.261 174 T C 2.240 176.857 174.700 -0.137 0.000 1.040 174 T CA 1.294 63.370 62.100 -0.041 0.000 1.145 174 T CB -0.277 68.562 68.868 -0.047 0.000 0.866 174 T HN 0.301 nan 8.240 nan 0.000 0.427 175 A N 1.974 124.591 122.820 -0.338 0.000 1.841 175 A HA -0.058 4.262 4.320 -0.000 0.000 0.214 175 A C 2.309 179.691 177.584 -0.337 0.000 1.195 175 A CA 1.539 53.257 52.037 -0.532 0.000 0.611 175 A CB -0.574 17.610 19.000 -1.360 0.000 0.835 175 A HN 0.416 nan 8.150 nan 0.000 0.443 176 K N -0.356 119.871 120.400 -0.289 0.000 2.059 176 K HA -0.190 4.130 4.320 -0.000 0.000 0.212 176 K C 2.259 178.853 176.600 -0.010 0.000 1.050 176 K CA 1.427 57.677 56.287 -0.062 0.000 0.927 176 K CB -0.351 32.145 32.500 -0.006 0.000 0.714 176 K HN 0.465 nan 8.250 nan 0.000 0.447 177 A N 1.028 123.850 122.820 0.004 0.000 1.898 177 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 177 A C 1.593 179.204 177.584 0.046 0.000 1.181 177 A CA 1.110 53.172 52.037 0.042 0.000 0.620 177 A CB -0.302 18.734 19.000 0.060 0.000 0.819 177 A HN 0.262 nan 8.150 nan 0.000 0.442 178 I N -0.741 119.852 120.570 0.038 0.000 3.712 178 I HA 0.182 4.352 4.170 -0.000 0.000 0.342 178 I C 0.757 176.933 176.117 0.098 0.000 1.487 178 I CA 0.145 61.500 61.300 0.091 0.000 1.179 178 I CB -0.063 38.014 38.000 0.128 0.000 1.403 178 I HN 0.327 nan 8.210 nan 0.000 0.444 179 E N 0.633 120.867 120.200 0.056 0.000 2.399 179 E HA -0.038 4.312 4.350 -0.000 0.000 0.206 179 E C 2.094 178.707 176.600 0.022 0.000 0.812 179 E CA 0.682 57.109 56.400 0.046 0.000 1.138 179 E CB 0.392 30.110 29.700 0.030 0.000 1.140 179 E HN 0.499 nan 8.360 nan 0.000 0.536 180 S N 1.351 117.066 115.700 0.024 0.000 2.402 180 S HA -0.105 4.365 4.470 -0.000 0.000 0.229 180 S C 1.732 176.340 174.600 0.014 0.000 1.021 180 S CA 0.770 58.974 58.200 0.007 0.000 0.974 180 S CB -0.237 62.972 63.200 0.015 0.000 0.800 180 S HN 0.170 nan 8.310 nan 0.000 0.484 181 E N 1.464 121.697 120.200 0.054 0.000 2.110 181 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 181 E C 2.082 178.746 176.600 0.106 0.000 0.988 181 E CA 1.670 58.123 56.400 0.089 0.000 0.804 181 E CB -0.376 29.405 29.700 0.135 0.000 0.745 181 E HN 0.708 nan 8.360 nan 0.000 0.458 182 M N 0.071 119.711 119.600 0.066 0.000 2.394 182 M HA 0.011 4.491 4.480 -0.000 0.000 0.266 182 M C 1.841 177.973 176.300 -0.279 0.000 1.098 182 M CA 0.642 55.844 55.300 -0.162 0.000 1.149 182 M CB -0.072 32.259 32.600 -0.447 0.000 1.369 182 M HN -0.046 nan 8.290 nan 0.000 0.450 183 N N 1.470 120.068 118.700 -0.169 0.000 2.216 183 N HA -0.069 4.671 4.740 -0.000 0.000 0.183 183 N C 1.351 176.761 175.510 -0.167 0.000 1.017 183 N CA 1.071 54.003 53.050 -0.198 0.000 0.861 183 N CB -0.009 38.418 38.487 -0.101 0.000 0.986 183 N HN 0.443 nan 8.380 nan 0.000 0.428 184 K N 0.465 120.810 120.400 -0.091 0.000 2.439 184 K HA 0.036 4.356 4.320 -0.000 0.000 0.197 184 K C 1.442 178.003 176.600 -0.065 0.000 1.041 184 K CA 0.420 56.670 56.287 -0.061 0.000 0.970 184 K CB 0.506 32.993 32.500 -0.022 0.000 0.773 184 K HN 0.031 nan 8.250 nan 0.000 0.479 185 V N 0.871 120.734 119.914 -0.085 0.000 3.484 185 V HA -0.123 3.997 4.120 -0.000 0.000 0.252 185 V C 1.394 177.396 176.094 -0.154 0.000 1.282 185 V CA 0.549 62.824 62.300 -0.041 0.000 1.104 185 V CB -0.122 31.774 31.823 0.122 0.000 0.868 185 V HN 0.301 nan 8.190 nan 0.000 0.457 186 N N 2.510 120.937 118.700 -0.455 0.000 2.073 186 N HA -0.332 4.408 4.740 -0.000 0.000 0.199 186 N C 0.626 175.865 175.510 -0.453 0.000 1.023 186 N CA 2.240 54.690 53.050 -1.000 0.000 0.880 186 N CB -0.899 36.782 38.487 -1.344 0.000 1.052 186 N HN 0.718 nan 8.380 nan 0.000 0.449 187 N N -3.909 114.629 118.700 -0.270 0.000 2.926 187 N HA -0.197 4.543 4.740 -0.000 0.000 0.249 187 N C -1.000 174.442 175.510 -0.113 0.000 1.100 187 N CA 0.476 53.446 53.050 -0.133 0.000 0.777 187 N CB -2.238 36.211 38.487 -0.064 0.000 1.112 187 N HN 0.482 nan 8.380 nan 0.000 0.552 188 C N 0.706 119.913 119.300 -0.155 0.000 2.854 188 C HA -0.240 4.220 4.460 -0.000 0.000 0.197 188 C C 1.255 176.220 174.990 -0.042 0.000 1.503 188 C CA 1.974 60.935 59.018 -0.094 0.000 2.084 188 C CB -2.247 25.449 27.740 -0.073 0.000 1.412 188 C HN 0.849 nan 8.230 nan 0.000 0.390 189 D N -1.906 118.482 120.400 -0.020 0.000 2.729 189 D HA -0.133 4.507 4.640 -0.000 0.000 0.252 189 D C 1.175 177.487 176.300 0.019 0.000 0.565 189 D CA 1.255 55.260 54.000 0.009 0.000 1.693 189 D CB -1.524 39.277 40.800 0.001 0.000 1.330 189 D HN 0.353 nan 8.370 nan 0.000 0.706 190 T N 0.986 115.543 114.554 0.005 0.000 1.881 190 T HA -0.369 3.981 4.350 -0.000 0.000 0.144 190 T C 1.382 176.103 174.700 0.035 0.000 1.872 190 T CA 3.331 65.439 62.100 0.013 0.000 0.930 190 T CB -1.209 67.660 68.868 0.002 0.000 0.811 190 T HN 0.383 nan 8.240 nan 0.000 0.402 191 N N 0.839 119.570 118.700 0.052 0.000 2.106 191 N HA -0.194 4.546 4.740 -0.000 0.000 0.200 191 N C 1.337 176.900 175.510 0.087 0.000 1.014 191 N CA 2.113 55.217 53.050 0.089 0.000 0.891 191 N CB -0.337 38.248 38.487 0.163 0.000 1.069 191 N HN 0.712 nan 8.380 nan 0.000 0.490 192 E N -3.951 116.309 120.200 0.101 0.000 4.217 192 E HA -0.202 4.148 4.350 -0.000 0.000 0.365 192 E C 0.012 176.669 176.600 0.094 0.000 0.647 192 E CA 1.403 57.853 56.400 0.083 0.000 1.399 192 E CB -1.429 28.304 29.700 0.054 0.000 1.766 192 E HN 0.503 nan 8.360 nan 0.000 0.394 193 A N -2.243 120.656 122.820 0.131 0.000 2.619 193 A HA 0.301 4.621 4.320 -0.000 0.000 0.216 193 A C 1.493 179.125 177.584 0.079 0.000 2.813 193 A CA 0.849 52.940 52.037 0.089 0.000 1.579 193 A CB -1.536 17.491 19.000 0.045 0.000 0.180 193 A HN 0.995 nan 8.150 nan 0.000 0.550 194 A N -0.646 122.246 122.820 0.119 0.000 2.119 194 A HA 0.282 4.602 4.320 -0.000 0.000 0.216 194 A C 1.629 179.320 177.584 0.178 0.000 1.152 194 A CA 1.734 53.833 52.037 0.104 0.000 0.708 194 A CB -0.655 18.399 19.000 0.090 0.000 0.805 194 A HN 1.620 nan 8.150 nan 0.000 0.460 195 Y N 0.743 121.121 120.300 0.129 0.000 2.138 195 Y HA -0.097 4.453 4.550 -0.000 0.000 0.286 195 Y C 2.139 178.236 175.900 0.330 0.000 1.115 195 Y CA 1.797 60.051 58.100 0.257 0.000 1.105 195 Y CB -0.393 38.144 38.460 0.128 0.000 1.004 195 Y HN 0.161 nan 8.280 nan 0.000 0.494 196 K N 1.215 121.270 120.400 -0.576 0.000 2.032 196 K HA -0.312 4.008 4.320 -0.000 0.000 0.218 196 K C 2.397 178.902 176.600 -0.158 0.000 1.054 196 K CA 1.878 57.850 56.287 -0.526 0.000 0.941 196 K CB -0.873 31.456 32.500 -0.284 0.000 0.720 196 K HN 0.522 nan 8.250 nan 0.000 0.449 197 A N 1.731 124.511 122.820 -0.067 0.000 1.915 197 A HA -0.299 4.021 4.320 -0.000 0.000 0.220 197 A C 2.201 179.744 177.584 -0.069 0.000 1.198 197 A CA 2.183 54.193 52.037 -0.044 0.000 0.647 197 A CB -0.640 18.349 19.000 -0.018 0.000 0.825 197 A HN 0.299 nan 8.150 nan 0.000 0.456 198 R N -1.905 118.547 120.500 -0.079 0.000 2.070 198 R HA -0.101 4.239 4.340 -0.000 0.000 0.227 198 R C 2.197 178.323 176.300 -0.290 0.000 1.147 198 R CA 1.934 57.902 56.100 -0.220 0.000 0.924 198 R CB -0.700 29.378 30.300 -0.368 0.000 0.827 198 R HN 0.658 nan 8.270 nan 0.000 0.431 199 Y N 0.620 120.795 120.300 -0.208 0.000 2.114 199 Y HA -0.172 4.378 4.550 -0.000 0.000 0.284 199 Y C 2.529 178.253 175.900 -0.293 0.000 1.143 199 Y CA 1.178 59.088 58.100 -0.317 0.000 1.135 199 Y CB -0.511 37.890 38.460 -0.097 0.000 0.980 199 Y HN -0.012 nan 8.280 nan 0.000 0.499 200 R N 0.265 120.779 120.500 0.025 0.000 2.115 200 R HA -0.219 4.121 4.340 -0.000 0.000 0.239 200 R C 2.116 178.415 176.300 -0.003 0.000 1.133 200 R CA 2.295 58.420 56.100 0.042 0.000 0.935 200 R CB -0.817 29.476 30.300 -0.012 0.000 0.853 200 R HN 0.374 nan 8.270 nan 0.000 0.433 201 I N 0.375 120.906 120.570 -0.066 0.000 3.111 201 I HA -0.157 4.013 4.170 -0.000 0.000 0.272 201 I C 2.030 178.078 176.117 -0.116 0.000 1.268 201 I CA 0.528 61.787 61.300 -0.069 0.000 1.467 201 I CB -0.039 37.922 38.000 -0.065 0.000 1.087 201 I HN 0.182 nan 8.210 nan 0.000 0.467 202 I N -0.007 120.422 120.570 -0.235 0.000 2.163 202 I HA -0.289 3.881 4.170 -0.000 0.000 0.240 202 I C 1.618 177.610 176.117 -0.208 0.000 1.081 202 I CA 1.672 62.778 61.300 -0.323 0.000 1.353 202 I CB -0.312 37.311 38.000 -0.627 0.000 1.054 202 I HN 0.158 nan 8.210 nan 0.000 0.407 203 Y N 0.451 120.762 120.300 0.019 0.000 2.519 203 Y HA -0.047 4.503 4.550 -0.000 0.000 0.311 203 Y C 2.167 178.076 175.900 0.015 0.000 1.207 203 Y CA 0.007 58.121 58.100 0.025 0.000 1.289 203 Y CB -0.284 38.201 38.460 0.041 0.000 1.059 203 Y HN 0.226 nan 8.280 nan 0.000 0.507 204 S N -2.242 113.515 115.700 0.096 0.000 2.520 204 S HA 0.011 4.481 4.470 -0.000 0.000 0.219 204 S C 1.118 175.737 174.600 0.031 0.000 1.028 204 S CA -0.301 57.935 58.200 0.060 0.000 0.921 204 S CB -0.036 63.185 63.200 0.035 0.000 0.844 204 S HN 0.329 nan 8.310 nan 0.000 0.495 205 N N 1.871 120.579 118.700 0.012 0.000 2.575 205 N HA 0.098 4.838 4.740 -0.000 0.000 0.192 205 N C 0.797 176.318 175.510 0.018 0.000 1.200 205 N CA 0.445 53.494 53.050 -0.001 0.000 0.897 205 N CB 0.293 38.763 38.487 -0.029 0.000 0.990 205 N HN 0.357 nan 8.380 nan 0.000 0.449 206 V N -0.007 119.937 119.914 0.050 0.000 3.643 206 V HA 0.194 4.314 4.120 -0.000 0.000 0.280 206 V C 1.540 177.663 176.094 0.048 0.000 1.351 206 V CA 0.361 62.700 62.300 0.064 0.000 1.073 206 V CB 0.144 32.039 31.823 0.120 0.000 0.863 206 V HN 0.178 nan 8.190 nan 0.000 0.436 207 I N -1.329 119.265 120.570 0.039 0.000 4.082 207 I HA 0.176 4.346 4.170 -0.000 0.000 0.337 207 I C 1.198 177.326 176.117 0.019 0.000 1.352 207 I CA 0.188 61.506 61.300 0.030 0.000 1.097 207 I CB 0.393 38.413 38.000 0.033 0.000 1.048 207 I HN 0.132 nan 8.210 nan 0.000 0.393 208 S N 0.986 116.694 115.700 0.013 0.000 2.393 208 S HA 0.181 4.650 4.470 -0.000 0.000 0.255 208 S C 1.217 175.818 174.600 0.001 0.000 1.210 208 S CA -0.288 57.916 58.200 0.006 0.000 1.013 208 S CB 0.490 63.691 63.200 0.001 0.000 1.055 208 S HN 0.153 nan 8.310 nan 0.000 0.483 209 K N 1.351 121.749 120.400 -0.003 0.000 2.525 209 K HA 0.087 4.407 4.320 -0.000 0.000 0.192 209 K C 0.252 176.847 176.600 -0.010 0.000 1.029 209 K CA 0.208 56.491 56.287 -0.006 0.000 1.029 209 K CB -0.193 32.303 32.500 -0.007 0.000 0.814 209 K HN 0.338 nan 8.250 nan 0.000 0.503 210 N N 0.896 119.589 118.700 -0.012 0.000 2.362 210 N HA -0.044 4.696 4.740 -0.000 0.000 0.204 210 N C 0.590 176.092 175.510 -0.013 0.000 1.166 210 N CA 0.117 53.156 53.050 -0.018 0.000 0.831 210 N CB 0.050 38.520 38.487 -0.028 0.000 1.008 210 N HN 0.091 nan 8.380 nan 0.000 0.472 211 N N 1.640 120.336 118.700 -0.006 0.000 2.272 211 N HA -0.063 4.677 4.740 -0.000 0.000 0.185 211 N C -0.889 174.618 175.510 -0.004 0.000 1.014 211 N CA 0.743 53.792 53.050 -0.001 0.000 0.870 211 N CB -0.734 37.753 38.487 0.001 0.000 0.975 211 N HN 0.275 nan 8.380 nan 0.000 0.433 212 P HA -0.071 nan 4.420 nan 0.000 0.214 212 P C 0.458 177.758 177.300 -0.000 0.000 1.163 212 P CA 1.273 64.368 63.100 -0.008 0.000 0.883 212 P CB -0.049 31.645 31.700 -0.010 0.000 0.788 213 D N -1.087 119.306 120.400 -0.010 0.000 2.349 213 D HA 0.022 4.662 4.640 -0.000 0.000 0.224 213 D C 1.164 177.458 176.300 -0.011 0.000 1.029 213 D CA 0.371 54.359 54.000 -0.020 0.000 0.879 213 D CB -0.226 40.530 40.800 -0.073 0.000 0.906 213 D HN 0.268 nan 8.370 nan 0.000 0.528 214 L N 1.098 122.325 121.223 0.006 0.000 2.688 214 L HA 0.075 4.415 4.340 -0.000 0.000 0.234 214 L C 1.404 178.301 176.870 0.045 0.000 1.192 214 L CA -0.088 54.765 54.840 0.022 0.000 0.984 214 L CB -0.097 41.973 42.059 0.017 0.000 1.232 214 L HN -0.023 nan 8.230 nan 0.000 0.465 215 K N -1.193 119.244 120.400 0.061 0.000 2.842 215 K HA 0.137 4.457 4.320 -0.000 0.000 0.310 215 K C 0.019 176.716 176.600 0.162 0.000 0.992 215 K CA -0.742 55.597 56.287 0.086 0.000 1.207 215 K CB 0.056 32.598 32.500 0.070 0.000 1.478 215 K HN 0.040 nan 8.250 nan 0.000 0.601 216 H N 1.900 120.980 119.070 0.015 0.000 2.680 216 H HA -0.194 4.362 4.556 -0.000 0.000 0.328 216 H C -0.335 175.008 175.328 0.026 0.000 1.139 216 H CA 0.193 56.249 56.048 0.014 0.000 1.124 216 H CB -0.619 29.146 29.762 0.005 0.000 1.584 216 H HN 0.791 nan 8.280 nan 0.000 0.410 217 K N -0.800 119.733 120.400 0.222 0.000 9.946 217 K HA -0.330 3.990 4.320 -0.000 0.000 0.466 217 K C 1.417 178.056 176.600 0.066 0.000 0.475 217 K CA 1.737 58.101 56.287 0.128 0.000 1.661 217 K CB -1.808 30.750 32.500 0.097 0.000 0.801 217 K HN 0.437 nan 8.250 nan 0.000 1.159 218 I N 3.230 123.824 120.570 0.040 0.000 2.730 218 I HA -0.145 4.025 4.170 -0.000 0.000 0.266 218 I C 0.941 176.948 176.117 -0.183 0.000 1.228 218 I CA 1.651 62.924 61.300 -0.045 0.000 1.445 218 I CB -2.028 35.952 38.000 -0.032 0.000 1.102 218 I HN 0.588 nan 8.210 nan 0.000 0.464 219 A N 1.192 123.855 122.820 -0.261 0.000 2.436 219 A HA -0.240 4.080 4.320 -0.000 0.000 0.686 219 A C 0.565 177.694 177.584 -0.759 0.000 0.139 219 A CA 0.555 52.397 52.037 -0.324 0.000 0.025 219 A CB -1.677 17.253 19.000 -0.116 0.000 3.974 219 A HN 0.742 nan 8.150 nan 0.000 0.548 220 N N 0.626 119.122 118.700 -0.339 0.000 2.646 220 N HA 0.523 5.263 4.740 -0.000 0.000 0.303 220 N C 0.353 175.843 175.510 -0.034 0.000 1.921 220 N CA 0.330 53.295 53.050 -0.142 0.000 0.872 220 N CB 1.194 39.748 38.487 0.112 0.000 1.327 220 N HN 2.596 nan 8.380 nan 0.000 0.492 221 G N 2.524 111.293 108.800 -0.053 0.000 2.828 221 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.262 221 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.262 221 G C 0.285 175.192 174.900 0.012 0.000 1.033 221 G CA -0.021 45.066 45.100 -0.022 0.000 1.248 221 G HN 0.728 nan 8.290 nan 0.000 0.551 222 D N 0.835 121.248 120.400 0.022 0.000 2.411 222 D HA -0.119 4.521 4.640 -0.000 0.000 0.226 222 D C 2.004 178.355 176.300 0.086 0.000 0.988 222 D CA 0.376 54.416 54.000 0.067 0.000 0.938 222 D CB 0.134 40.972 40.800 0.063 0.000 0.883 222 D HN 0.474 nan 8.370 nan 0.000 0.525 223 I N 1.746 122.355 120.570 0.064 0.000 2.502 223 I HA -0.256 3.914 4.170 -0.000 0.000 0.258 223 I C 1.842 178.057 176.117 0.164 0.000 1.172 223 I CA 1.173 62.536 61.300 0.105 0.000 1.430 223 I CB -0.512 37.537 38.000 0.081 0.000 1.086 223 I HN 0.042 nan 8.210 nan 0.000 0.440 224 T N 0.737 115.331 114.554 0.066 0.000 2.882 224 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 224 T C -0.851 173.964 174.700 0.192 0.000 1.104 224 T CA 1.429 63.578 62.100 0.082 0.000 1.118 224 T CB -1.324 67.566 68.868 0.037 0.000 0.831 224 T HN 0.398 nan 8.240 nan 0.000 0.529 225 P HA 0.107 nan 4.420 nan 0.000 0.220 225 P C 1.300 178.687 177.300 0.144 0.000 1.154 225 P CA 0.640 63.829 63.100 0.148 0.000 0.830 225 P CB 0.052 31.863 31.700 0.186 0.000 0.803 226 E N -0.762 119.553 120.200 0.192 0.000 2.153 226 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 226 E C 1.054 177.596 176.600 -0.097 0.000 0.988 226 E CA 1.046 57.470 56.400 0.040 0.000 0.811 226 E CB -0.599 29.088 29.700 -0.022 0.000 0.746 226 E HN 0.287 nan 8.360 nan 0.000 0.466 227 F N -0.085 119.864 119.950 -0.002 0.000 2.765 227 F HA 0.143 4.670 4.527 -0.000 0.000 0.302 227 F C 1.418 177.186 175.800 -0.053 0.000 1.111 227 F CA 0.278 58.266 58.000 -0.020 0.000 1.359 227 F CB 0.165 39.159 39.000 -0.011 0.000 1.097 227 F HN -0.076 nan 8.300 nan 0.000 0.577 228 L N -0.280 120.989 121.223 0.076 0.000 2.645 228 L HA 0.220 4.560 4.340 -0.000 0.000 0.234 228 L C 1.603 178.355 176.870 -0.197 0.000 1.165 228 L CA 0.131 54.925 54.840 -0.077 0.000 0.944 228 L CB -0.266 41.715 42.059 -0.130 0.000 1.149 228 L HN 0.152 nan 8.230 nan 0.000 0.446 229 A N -1.310 121.437 122.820 -0.122 0.000 2.508 229 A HA 0.298 4.618 4.320 -0.000 0.000 0.250 229 A C 0.449 177.989 177.584 -0.074 0.000 1.208 229 A CA 0.081 52.043 52.037 -0.124 0.000 0.960 229 A CB 0.419 19.388 19.000 -0.052 0.000 1.099 229 A HN 0.189 nan 8.150 nan 0.000 0.542 230 T N -1.427 113.093 114.554 -0.056 0.000 3.050 230 T HA 0.449 4.799 4.350 -0.000 0.000 0.310 230 T C -0.248 174.449 174.700 -0.004 0.000 0.978 230 T CA 0.219 62.298 62.100 -0.033 0.000 1.013 230 T CB 0.636 69.477 68.868 -0.046 0.000 1.000 230 T HN 0.972 nan 8.240 nan 0.000 0.447 231 C N 2.639 121.931 119.300 -0.013 0.000 5.979 231 C HA -0.131 4.329 4.460 -0.000 0.000 0.303 231 C C -1.067 173.908 174.990 -0.025 0.000 2.182 231 C CA 0.531 59.545 59.018 -0.007 0.000 1.962 231 C CB -1.235 26.514 27.740 0.015 0.000 3.033 231 C HN 0.831 nan 8.230 nan 0.000 0.417 232 D N 1.514 121.887 120.400 -0.044 0.000 2.485 232 D HA 0.567 5.207 4.640 -0.000 0.000 0.229 232 D C 0.909 177.189 176.300 -0.034 0.000 1.101 232 D CA 1.143 55.114 54.000 -0.049 0.000 0.906 232 D CB 0.979 41.715 40.800 -0.107 0.000 1.019 232 D HN 1.257 nan 8.370 nan 0.000 0.516 233 A N 3.233 126.059 122.820 0.011 0.000 1.271 233 A HA -0.465 3.855 4.320 -0.000 0.000 0.306 233 A C 1.832 179.403 177.584 -0.022 0.000 1.266 233 A CA 2.242 54.283 52.037 0.007 0.000 1.093 233 A CB -1.128 17.875 19.000 0.004 0.000 1.471 233 A HN 0.535 nan 8.150 nan 0.000 0.723 234 K N -1.724 118.650 120.400 -0.043 0.000 11.197 234 K HA -0.433 3.887 4.320 -0.000 0.000 0.525 234 K C 1.097 177.673 176.600 -0.040 0.000 0.404 234 K CA 3.713 59.971 56.287 -0.049 0.000 1.896 234 K CB -1.994 30.478 32.500 -0.046 0.000 0.797 234 K HN 1.163 nan 8.250 nan 0.000 1.255 235 D N 0.674 121.056 120.400 -0.030 0.000 2.244 235 D HA -0.191 4.449 4.640 -0.000 0.000 0.197 235 D C 0.968 177.248 176.300 -0.034 0.000 1.006 235 D CA 1.797 55.780 54.000 -0.028 0.000 0.888 235 D CB -0.051 40.737 40.800 -0.020 0.000 0.912 235 D HN 0.364 nan 8.370 nan 0.000 0.452 236 L N -0.413 120.787 121.223 -0.038 0.000 2.288 236 L HA 0.579 4.919 4.340 -0.000 0.000 0.283 236 L C 0.546 177.381 176.870 -0.059 0.000 1.072 236 L CA 0.207 55.017 54.840 -0.049 0.000 0.862 236 L CB 1.183 43.213 42.059 -0.049 0.000 1.245 236 L HN 0.289 nan 8.230 nan 0.000 0.432 237 A N 2.797 125.579 122.820 -0.063 0.000 1.902 237 A HA 0.199 4.519 4.320 -0.000 0.000 0.171 237 A C -2.382 175.167 177.584 -0.059 0.000 2.094 237 A CA -0.098 51.900 52.037 -0.065 0.000 1.626 237 A CB -0.765 18.201 19.000 -0.057 0.000 1.568 237 A HN 0.519 nan 8.150 nan 0.000 0.280 238 P HA 0.628 nan 4.420 nan 0.000 0.279 238 P C 0.700 177.972 177.300 -0.046 0.000 1.282 238 P CA 0.601 63.676 63.100 -0.042 0.000 0.788 238 P CB 0.760 32.440 31.700 -0.034 0.000 1.139 239 A N 0.956 123.754 122.820 -0.037 0.000 3.770 239 A HA 0.373 4.693 4.320 -0.000 0.000 0.186 239 A C -1.473 176.093 177.584 -0.031 0.000 1.796 239 A CA 0.034 52.049 52.037 -0.036 0.000 1.822 239 A CB -1.429 17.553 19.000 -0.030 0.000 1.392 239 A HN 0.470 nan 8.150 nan 0.000 0.461 240 P HA 0.147 nan 4.420 nan 0.000 0.255 240 P C 0.815 178.103 177.300 -0.020 0.000 1.248 240 P CA 0.361 63.447 63.100 -0.022 0.000 0.807 240 P CB -0.033 31.656 31.700 -0.019 0.000 1.150 241 L N -0.613 120.598 121.223 -0.021 0.000 2.450 241 L HA -0.115 4.225 4.340 -0.000 0.000 0.224 241 L C 2.515 179.373 176.870 -0.020 0.000 1.149 241 L CA 1.096 55.925 54.840 -0.019 0.000 0.816 241 L CB -0.913 41.135 42.059 -0.019 0.000 0.932 241 L HN -0.008 nan 8.230 nan 0.000 0.449 242 K N 0.332 120.718 120.400 -0.023 0.000 1.987 242 K HA -0.242 4.078 4.320 -0.000 0.000 0.216 242 K C 2.167 178.755 176.600 -0.019 0.000 1.051 242 K CA 1.833 58.106 56.287 -0.022 0.000 0.942 242 K CB -0.164 32.321 32.500 -0.026 0.000 0.722 242 K HN 0.352 nan 8.250 nan 0.000 0.444 243 Q N 0.383 120.172 119.800 -0.019 0.000 2.217 243 Q HA -0.222 4.118 4.340 -0.000 0.000 0.209 243 Q C 2.035 178.025 176.000 -0.016 0.000 0.988 243 Q CA 1.429 57.222 55.803 -0.017 0.000 0.878 243 Q CB -0.076 28.651 28.738 -0.017 0.000 0.909 243 Q HN 0.262 nan 8.270 nan 0.000 0.424 244 K N 0.497 120.888 120.400 -0.016 0.000 2.025 244 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 244 K C 2.089 178.682 176.600 -0.013 0.000 1.049 244 K CA 0.932 57.210 56.287 -0.015 0.000 0.933 244 K CB -0.073 32.419 32.500 -0.014 0.000 0.714 244 K HN 0.212 nan 8.250 nan 0.000 0.438 245 I N 0.994 121.556 120.570 -0.013 0.000 2.208 245 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 245 I C 1.689 177.800 176.117 -0.010 0.000 1.097 245 I CA 1.514 62.807 61.300 -0.012 0.000 1.363 245 I CB -0.159 37.833 38.000 -0.014 0.000 1.051 245 I HN 0.204 nan 8.210 nan 0.000 0.413 246 E N 0.152 120.346 120.200 -0.011 0.000 2.435 246 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 246 E C 1.804 178.398 176.600 -0.010 0.000 1.029 246 E CA 0.282 56.676 56.400 -0.009 0.000 0.865 246 E CB 0.175 29.869 29.700 -0.010 0.000 0.833 246 E HN 0.434 nan 8.360 nan 0.000 0.510 247 E N 0.154 120.346 120.200 -0.012 0.000 2.216 247 E HA -0.043 4.307 4.350 -0.000 0.000 0.192 247 E C 1.706 178.297 176.600 -0.014 0.000 0.988 247 E CA 0.425 56.816 56.400 -0.015 0.000 0.834 247 E CB 0.215 29.904 29.700 -0.018 0.000 0.772 247 E HN 0.264 nan 8.360 nan 0.000 0.479 248 I N 0.758 121.322 120.570 -0.009 0.000 2.500 248 I HA -0.176 3.994 4.170 -0.000 0.000 0.252 248 I C 2.433 178.551 176.117 0.001 0.000 1.142 248 I CA 0.440 61.736 61.300 -0.005 0.000 1.451 248 I CB -0.157 37.840 38.000 -0.004 0.000 1.093 248 I HN 0.082 nan 8.210 nan 0.000 0.430 249 A N 1.375 124.196 122.820 0.001 0.000 1.884 249 A HA -0.298 4.022 4.320 -0.000 0.000 0.219 249 A C 2.296 179.889 177.584 0.014 0.000 1.197 249 A CA 2.075 54.116 52.037 0.006 0.000 0.637 249 A CB -0.593 18.409 19.000 0.003 0.000 0.827 249 A HN 0.328 nan 8.150 nan 0.000 0.450 250 K N -0.734 119.671 120.400 0.009 0.000 2.057 250 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 250 K C 2.224 178.842 176.600 0.030 0.000 1.049 250 K CA 1.650 57.947 56.287 0.017 0.000 0.931 250 K CB -0.247 32.250 32.500 -0.004 0.000 0.714 250 K HN 0.630 nan 8.250 nan 0.000 0.440 251 Q N 0.354 120.160 119.800 0.011 0.000 2.364 251 Q HA -0.107 4.233 4.340 -0.000 0.000 0.209 251 Q C 1.386 177.422 176.000 0.061 0.000 0.977 251 Q CA 0.798 56.613 55.803 0.019 0.000 0.885 251 Q CB 0.007 28.744 28.738 -0.001 0.000 0.941 251 Q HN 0.268 nan 8.270 nan 0.000 0.464 252 N N -0.127 118.604 118.700 0.051 0.000 2.402 252 N HA 0.032 4.772 4.740 -0.000 0.000 0.174 252 N C 1.491 177.039 175.510 0.062 0.000 1.027 252 N CA 0.389 53.469 53.050 0.050 0.000 0.891 252 N CB 0.122 38.626 38.487 0.029 0.000 1.016 252 N HN 0.183 nan 8.380 nan 0.000 0.439 253 L N -0.406 120.861 121.223 0.073 0.000 2.056 253 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 253 L C 1.945 178.875 176.870 0.100 0.000 1.078 253 L CA 1.070 55.954 54.840 0.072 0.000 0.749 253 L CB -0.279 41.823 42.059 0.071 0.000 0.901 253 L HN 0.149 nan 8.230 nan 0.000 0.433 254 Y N 0.962 121.260 120.300 -0.003 0.000 2.333 254 Y HA -0.257 4.293 4.550 -0.000 0.000 0.290 254 Y C 2.325 178.224 175.900 -0.003 0.000 1.144 254 Y CA 1.564 59.663 58.100 -0.003 0.000 1.228 254 Y CB -0.133 38.325 38.460 -0.003 0.000 0.985 254 Y HN 0.309 nan 8.280 nan 0.000 0.542 255 N N -0.365 118.397 118.700 0.103 0.000 2.270 255 N HA -0.083 4.657 4.740 -0.000 0.000 0.181 255 N C 1.942 177.446 175.510 -0.011 0.000 1.016 255 N CA 1.192 54.265 53.050 0.039 0.000 0.870 255 N CB -0.649 37.868 38.487 0.050 0.000 0.979 255 N HN 0.399 nan 8.380 nan 0.000 0.431 256 A N 1.020 123.835 122.820 -0.009 0.000 1.898 256 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 256 A C 1.098 178.655 177.584 -0.045 0.000 1.181 256 A CA 0.749 52.775 52.037 -0.019 0.000 0.620 256 A CB -0.450 18.546 19.000 -0.007 0.000 0.819 256 A HN 0.319 nan 8.150 nan 0.000 0.442 257 Q N -0.635 119.119 119.800 -0.076 0.000 2.421 257 Q HA 0.436 4.775 4.340 -0.000 0.000 0.255 257 Q C 0.416 176.347 176.000 -0.115 0.000 1.013 257 Q CA 0.101 55.844 55.803 -0.101 0.000 0.895 257 Q CB 0.672 29.326 28.738 -0.139 0.000 1.271 257 Q HN 0.481 nan 8.270 nan 0.000 0.460 258 G N -0.142 108.603 108.800 -0.092 0.000 2.601 258 G HA2 0.582 4.542 3.960 -0.000 0.000 0.317 258 G HA3 0.582 4.542 3.960 -0.000 0.000 0.317 258 G C -0.971 173.880 174.900 -0.081 0.000 1.246 258 G CA -0.633 44.421 45.100 -0.077 0.000 1.012 258 G HN 0.757 nan 8.290 nan 0.000 0.494 259 A N -0.880 121.904 122.820 -0.060 0.000 2.587 259 A HA 0.500 4.820 4.320 -0.000 0.000 0.235 259 A C 0.905 178.461 177.584 -0.047 0.000 1.044 259 A CA 1.261 53.267 52.037 -0.051 0.000 0.754 259 A CB -0.742 nan 19.000 nan 0.000 0.968 259 A HN 1.727 nan 8.150 nan 0.000 0.509 260 T N 0.864 115.391 114.554 -0.046 0.000 2.770 260 T HA 0.598 4.948 4.350 -0.000 0.000 0.297 260 T C 0.252 174.938 174.700 -0.023 0.000 0.997 260 T CA 0.094 62.173 62.100 -0.036 0.000 0.949 260 T CB -0.064 nan 68.868 nan 0.000 0.941 260 T HN 2.029 nan 8.240 nan 0.000 0.457 261 I N 2.272 122.831 120.570 -0.019 0.000 2.593 261 I HA 0.618 4.788 4.170 -0.000 0.000 0.304 261 I C 0.616 176.728 176.117 -0.010 0.000 1.176 261 I CA -0.340 60.952 61.300 -0.013 0.000 1.533 261 I CB -1.749 nan 38.000 nan 0.000 1.492 261 I HN 0.960 nan 8.210 nan 0.000 0.704 262 E N 3.889 124.085 120.200 -0.008 0.000 2.109 262 E HA 0.852 5.201 4.350 -0.000 0.000 0.278 262 E C -0.009 176.589 176.600 -0.003 0.000 0.954 262 E CA -0.218 56.179 56.400 -0.005 0.000 0.779 262 E CB 0.853 nan 29.700 nan 0.000 1.093 262 E HN 1.952 nan 8.360 nan 0.000 0.401 263 R N 0.905 121.403 120.500 -0.002 0.000 2.564 263 R HA 0.855 5.195 4.340 -0.000 0.000 0.284 263 R C 0.344 176.643 176.300 -0.001 0.000 1.031 263 R CA -0.144 55.955 56.100 -0.002 0.000 0.904 263 R CB 0.474 nan 30.300 nan 0.000 1.199 263 R HN 1.596 nan 8.270 nan 0.000 0.443 264 S N 0.798 116.498 115.700 -0.000 0.000 2.515 264 S HA 0.565 5.035 4.470 -0.000 0.000 0.285 264 S C 0.783 175.382 174.600 -0.000 0.000 1.265 264 S CA 0.408 58.608 58.200 0.000 0.000 1.079 264 S CB -0.424 nan 63.200 nan 0.000 0.877 264 S HN 2.034 nan 8.310 nan 0.000 0.493 265 V N 1.818 121.732 119.914 -0.000 0.000 2.785 265 V HA 0.935 5.055 4.120 -0.000 0.000 0.300 265 V C 0.662 176.756 176.094 -0.000 0.000 1.062 265 V CA -0.023 62.277 62.300 -0.000 0.000 1.029 265 V CB 0.954 nan 31.823 nan 0.000 1.024 265 V HN 1.188 nan 8.190 nan 0.000 0.477 266 T N 0.780 115.334 114.554 -0.000 0.000 2.856 266 T HA 0.578 4.928 4.350 -0.000 0.000 0.283 266 T C 0.487 175.187 174.700 -0.000 0.000 1.008 266 T CA 0.281 62.381 62.100 -0.000 0.000 0.997 266 T CB 0.907 nan 68.868 nan 0.000 0.992 266 T HN 1.174 nan 8.240 nan 0.000 0.454 267 D N 0.379 120.779 120.400 -0.000 0.000 2.340 267 D HA 0.394 5.034 4.640 -0.000 0.000 0.220 267 D C 1.374 177.674 176.300 -0.000 0.000 1.039 267 D CA 0.743 54.743 54.000 -0.000 0.000 0.866 267 D CB -0.274 nan 40.800 nan 0.000 0.913 267 D HN 0.875 nan 8.370 nan 0.000 0.523 268 R N -0.561 119.939 120.500 -0.000 0.000 3.782 268 R HA 0.631 4.971 4.340 -0.000 0.000 0.291 268 R C -0.013 176.287 176.300 -0.000 0.000 1.539 268 R CA 0.287 56.387 56.100 -0.000 0.000 1.345 268 R CB -1.300 nan 30.300 nan 0.000 1.408 268 R HN 1.022 nan 8.270 nan 0.000 0.654 269 F N -1.138 118.812 119.950 -0.000 0.000 2.596 269 F HA 0.847 5.374 4.527 -0.000 0.000 0.311 269 F C 0.262 176.062 175.800 -0.001 0.000 1.116 269 F CA -0.903 57.097 58.000 -0.001 0.000 0.957 269 F CB 1.158 nan 39.000 nan 0.000 1.250 269 F HN 0.533 nan 8.300 nan 0.000 0.444 270 T N 0.331 114.885 114.554 -0.001 0.000 2.794 270 T HA 0.739 5.089 4.350 -0.000 0.000 0.280 270 T C -0.161 174.539 174.700 -0.001 0.000 0.987 270 T CA 0.021 62.120 62.100 -0.001 0.000 0.993 270 T CB 0.298 nan 68.868 nan 0.000 0.939 270 T HN 2.407 nan 8.240 nan 0.000 0.449 271 C N 1.465 120.765 119.300 -0.001 0.000 2.454 271 C HA 0.954 5.414 4.460 -0.000 0.000 0.336 271 C C 1.785 176.775 174.990 -0.001 0.000 1.189 271 C CA 0.131 59.149 59.018 -0.001 0.000 1.877 271 C CB 0.793 nan 27.740 nan 0.000 2.348 271 C HN 0.976 nan 8.230 nan 0.000 0.508 272 G N 0.596 109.395 108.800 -0.001 0.000 2.447 272 G HA2 0.314 4.274 3.960 -0.000 0.000 0.211 272 G HA3 0.314 4.274 3.960 -0.000 0.000 0.211 272 G C 1.828 176.728 174.900 -0.001 0.000 1.184 272 G CA 1.871 46.971 45.100 -0.001 0.000 0.813 272 G HN 1.257 nan 8.290 nan 0.000 0.540 273 K N 0.147 120.547 120.400 -0.001 0.000 1.969 273 K HA 0.036 4.356 4.320 -0.000 0.000 0.216 273 K C 2.552 179.151 176.600 -0.001 0.000 1.048 273 K CA 2.177 58.464 56.287 -0.001 0.000 0.948 273 K CB -1.531 nan 32.500 nan 0.000 0.726 273 K HN 0.819 nan 8.250 nan 0.000 0.442 274 C N -0.823 118.476 119.300 -0.001 0.000 3.038 274 C HA 0.688 5.148 4.460 -0.000 0.000 0.279 274 C C 1.821 176.810 174.990 -0.001 0.000 1.276 274 C CA 1.782 60.800 59.018 -0.001 0.000 1.697 274 C CB -0.605 nan 27.740 nan 0.000 2.032 274 C HN 1.157 nan 8.230 nan 0.000 0.636 275 K N -1.073 119.327 120.400 -0.001 0.000 3.048 275 K HA -0.000 4.319 4.320 -0.000 0.000 0.274 275 K C 0.120 176.720 176.600 -0.001 0.000 1.098 275 K CA 2.892 59.178 56.287 -0.001 0.000 0.807 275 K CB -2.683 nan 32.500 nan 0.000 1.217 275 K HN 2.147 nan 8.250 nan 0.000 0.477 276 E N -0.895 119.305 120.200 -0.001 0.000 2.359 276 E HA 0.763 5.113 4.350 -0.000 0.000 0.255 276 E C 1.060 177.660 176.600 -0.001 0.000 1.191 276 E CA 0.288 56.688 56.400 -0.001 0.000 0.952 276 E CB 0.216 nan 29.700 nan 0.000 1.152 276 E HN 1.554 nan 8.360 nan 0.000 0.496 277 K N -0.465 119.935 120.400 -0.001 0.000 2.811 277 K HA 0.557 4.877 4.320 -0.000 0.000 0.217 277 K C 0.500 177.100 176.600 -0.001 0.000 1.115 277 K CA 0.483 56.770 56.287 -0.000 0.000 1.179 277 K CB -0.633 nan 32.500 nan 0.000 0.994 277 K HN 0.966 nan 8.250 nan 0.000 0.464 278 K N 0.512 120.912 120.400 -0.001 0.000 2.606 278 K HA 0.727 5.047 4.320 -0.000 0.000 0.196 278 K C -0.435 176.164 176.600 -0.001 0.000 1.048 278 K CA 0.227 56.513 56.287 -0.001 0.000 1.017 278 K CB 0.038 nan 32.500 nan 0.000 1.413 278 K HN 1.030 nan 8.250 nan 0.000 0.568 279 V N -0.363 119.550 119.914 -0.001 0.000 2.588 279 V HA 0.922 5.042 4.120 -0.000 0.000 0.304 279 V C 0.161 176.254 176.094 -0.001 0.000 1.042 279 V CA -0.313 61.986 62.300 -0.001 0.000 0.877 279 V CB 1.452 nan 31.823 nan 0.000 0.996 279 V HN 0.933 nan 8.190 nan 0.000 0.425 280 S N 1.493 117.192 115.700 -0.002 0.000 2.578 280 S HA 1.059 5.529 4.470 -0.000 0.000 0.301 280 S C -0.320 174.279 174.600 -0.002 0.000 1.091 280 S CA -0.078 58.121 58.200 -0.002 0.000 1.032 280 S CB 1.051 nan 63.200 nan 0.000 1.064 280 S HN 2.385 nan 8.310 nan 0.000 0.508 281 Y N -1.895 118.404 120.300 -0.001 0.000 2.876 281 Y HA 0.850 5.400 4.550 -0.000 0.000 0.317 281 Y C -0.700 175.199 175.900 -0.001 0.000 1.369 281 Y CA -1.126 56.973 58.100 -0.001 0.000 1.101 281 Y CB 0.204 nan 38.460 nan 0.000 1.346 281 Y HN 1.873 nan 8.280 nan 0.000 0.505 282 Y N -0.619 119.680 120.300 -0.001 0.000 2.298 282 Y HA 0.736 5.285 4.550 -0.000 0.000 0.322 282 Y C -0.107 175.793 175.900 -0.001 0.000 1.138 282 Y CA -1.189 56.911 58.100 -0.001 0.000 1.127 282 Y CB 0.189 nan 38.460 nan 0.000 1.178 282 Y HN 2.294 nan 8.280 nan 0.000 0.428 283 Q N 1.147 120.947 119.800 -0.001 0.000 2.326 283 Q HA 0.846 5.186 4.340 -0.000 0.000 0.314 283 Q C 0.475 176.475 176.000 -0.001 0.000 1.091 283 Q CA 1.706 57.508 55.803 -0.001 0.000 0.974 283 Q CB -0.070 nan 28.738 nan 0.000 1.220 283 Q HN 3.042 nan 8.270 nan 0.000 0.398 284 L N -1.965 119.257 121.223 -0.001 0.000 4.880 284 L HA 0.539 4.879 4.340 -0.000 0.000 0.247 284 L C 0.273 177.142 176.870 -0.001 0.000 1.060 284 L CA 0.782 55.622 54.840 -0.001 0.000 0.859 284 L CB -1.074 nan 42.059 nan 0.000 1.221 284 L HN 2.329 nan 8.230 nan 0.000 0.193 285 Q N -0.611 119.188 119.800 -0.001 0.000 2.378 285 Q HA 0.670 5.010 4.340 -0.000 0.000 0.184 285 Q C 2.509 178.509 176.000 -0.001 0.000 0.715 285 Q CA 2.387 58.190 55.803 -0.001 0.000 0.903 285 Q CB -0.923 nan 28.738 nan 0.000 1.266 285 Q HN 3.163 nan 8.270 nan 0.000 0.415 286 T N 1.060 115.614 114.554 -0.001 0.000 1.657 286 T HA 0.011 4.361 4.350 -0.000 0.000 0.101 286 T C 1.429 176.128 174.700 -0.001 0.000 1.940 286 T CA 4.429 66.529 62.100 -0.001 0.000 0.846 286 T CB -1.442 nan 68.868 nan 0.000 0.814 286 T HN 1.895 nan 8.240 nan 0.000 0.385 287 R N 0.877 121.377 120.500 -0.001 0.000 2.247 287 R HA 0.750 5.090 4.340 -0.000 0.000 0.329 287 R C 0.479 176.779 176.300 -0.001 0.000 1.014 287 R CA 0.745 56.845 56.100 -0.001 0.000 0.907 287 R CB -0.601 nan 30.300 nan 0.000 1.146 287 R HN 1.637 nan 8.270 nan 0.000 0.499 288 S N 1.138 116.838 115.700 -0.001 0.000 2.572 288 S HA 0.681 5.151 4.470 -0.000 0.000 0.279 288 S C 1.136 175.735 174.600 -0.000 0.000 1.341 288 S CA 0.403 58.602 58.200 -0.000 0.000 1.043 288 S CB 0.065 nan 63.200 nan 0.000 0.887 288 S HN 2.471 nan 8.310 nan 0.000 0.516 289 A N 1.215 124.035 122.820 -0.000 0.000 6.343 289 A HA 0.257 4.577 4.320 -0.000 0.000 0.266 289 A C 0.677 178.261 177.584 -0.000 0.000 2.062 289 A CA 1.067 53.104 52.037 -0.000 0.000 0.719 289 A CB -2.220 nan 19.000 nan 0.000 1.093 289 A HN 2.559 nan 8.150 nan 0.000 0.380 290 D N -1.002 119.398 120.400 -0.000 0.000 3.061 290 D HA 0.445 5.085 4.640 -0.000 0.000 0.226 290 D C 1.457 177.757 176.300 -0.000 0.000 1.168 290 D CA 2.105 56.105 54.000 -0.000 0.000 0.822 290 D CB -1.257 nan 40.800 nan 0.000 1.152 290 D HN 2.202 nan 8.370 nan 0.000 0.555 291 H N 0.894 119.964 119.070 -0.000 0.000 2.419 291 H HA 0.444 5.000 4.556 -0.000 0.000 0.297 291 H C 0.035 175.363 175.328 -0.000 0.000 1.044 291 H CA 3.112 59.160 56.048 -0.000 0.000 1.178 291 H CB -0.979 nan 29.762 nan 0.000 1.407 291 H HN 0.934 nan 8.280 nan 0.000 0.574 292 P HA 0.863 nan 4.420 nan 0.000 0.311 292 P C -1.366 175.934 177.300 -0.000 0.000 1.089 292 P CA 2.083 65.183 63.100 -0.000 0.000 0.694 292 P CB 1.094 nan 31.700 nan 0.000 1.694 293 L N -1.892 119.331 121.223 -0.001 0.000 2.611 293 L HA 0.903 5.243 4.340 -0.000 0.000 0.260 293 L C 0.358 177.227 176.870 -0.001 0.000 0.924 293 L CA -0.133 54.706 54.840 -0.001 0.000 0.901 293 L CB 0.260 nan 42.059 nan 0.000 1.369 293 L HN 0.886 nan 8.230 nan 0.000 0.415 294 T N 0.357 114.911 114.554 -0.001 0.000 2.795 294 T HA 0.810 5.160 4.350 -0.000 0.000 0.314 294 T C 0.684 175.384 174.700 -0.001 0.000 1.069 294 T CA 0.731 62.830 62.100 -0.001 0.000 1.071 294 T CB 0.335 nan 68.868 nan 0.000 0.988 294 T HN 2.641 nan 8.240 nan 0.000 0.543 295 T N -0.242 114.311 114.554 -0.001 0.000 3.187 295 T HA 0.623 4.973 4.350 -0.000 0.000 0.328 295 T C -0.493 174.206 174.700 -0.001 0.000 0.951 295 T CA -0.198 61.901 62.100 -0.001 0.000 1.049 295 T CB -0.397 nan 68.868 nan 0.000 1.015 295 T HN 1.411 nan 8.240 nan 0.000 0.461 296 F N 1.411 121.360 119.950 -0.001 0.000 2.361 296 F HA 0.665 5.192 4.527 -0.000 0.000 0.364 296 F C 1.046 176.845 175.800 -0.002 0.000 1.120 296 F CA -1.604 56.395 58.000 -0.001 0.000 1.102 296 F CB -0.953 nan 39.000 nan 0.000 1.183 296 F HN 1.258 nan 8.300 nan 0.000 0.476 297 C N 1.620 120.919 119.300 -0.001 0.000 2.511 297 C HA 1.068 5.528 4.460 -0.000 0.000 0.308 297 C C 1.065 176.054 174.990 -0.002 0.000 2.522 297 C CA 0.543 59.560 59.018 -0.002 0.000 1.834 297 C CB 0.749 nan 27.740 nan 0.000 1.945 297 C HN 2.066 nan 8.230 nan 0.000 0.472 298 T N -2.780 111.773 114.554 -0.002 0.000 2.843 298 T HA 0.648 4.998 4.350 -0.000 0.000 0.337 298 T C -0.819 173.879 174.700 -0.002 0.000 1.754 298 T CA 0.465 62.564 62.100 -0.002 0.000 1.052 298 T CB -0.485 nan 68.868 nan 0.000 1.588 298 T HN 2.466 nan 8.240 nan 0.000 0.493 299 C N 1.819 121.118 119.300 -0.002 0.000 2.291 299 C HA 0.957 5.417 4.460 -0.000 0.000 0.322 299 C C 1.144 176.132 174.990 -0.003 0.000 1.205 299 C CA 0.512 59.529 59.018 -0.002 0.000 1.495 299 C CB -0.844 nan 27.740 nan 0.000 2.127 299 C HN 1.253 nan 8.230 nan 0.000 0.452 300 E N 1.539 121.738 120.200 -0.003 0.000 2.512 300 E HA 0.362 4.712 4.350 -0.000 0.000 0.195 300 E C 1.326 177.924 176.600 -0.003 0.000 1.083 300 E CA 1.425 57.823 56.400 -0.004 0.000 0.873 300 E CB -0.045 nan 29.700 nan 0.000 0.897 300 E HN 1.440 nan 8.360 nan 0.000 0.514 301 A N -1.745 121.073 122.820 -0.003 0.000 2.085 301 A HA 0.464 4.784 4.320 -0.000 0.000 0.208 301 A C 2.242 179.825 177.584 -0.003 0.000 1.191 301 A CA 1.459 53.495 52.037 -0.003 0.000 0.799 301 A CB -0.155 nan 19.000 nan 0.000 0.877 301 A HN 1.065 nan 8.150 nan 0.000 0.473 302 C N -3.396 115.903 119.300 -0.003 0.000 3.505 302 C HA 0.552 5.012 4.460 -0.000 0.000 0.571 302 C C 1.997 176.986 174.990 -0.003 0.000 1.337 302 C CA 1.065 60.082 59.018 -0.003 0.000 2.562 302 C CB 0.260 nan 27.740 nan 0.000 3.703 302 C HN 1.540 nan 8.230 nan 0.000 0.526 303 G N -0.109 108.689 108.800 -0.003 0.000 2.259 303 G HA2 0.205 4.165 3.960 -0.000 0.000 0.217 303 G HA3 0.205 4.165 3.960 -0.000 0.000 0.217 303 G C 0.354 175.252 174.900 -0.003 0.000 1.001 303 G CA 1.050 46.148 45.100 -0.003 0.000 0.627 303 G HN 1.957 nan 8.290 nan 0.000 0.501 304 N N 0.194 118.893 118.700 -0.002 0.000 2.265 304 N HA 0.653 5.393 4.740 -0.000 0.000 0.231 304 N C 0.292 175.801 175.510 -0.002 0.000 1.266 304 N CA 2.294 55.342 53.050 -0.002 0.000 0.862 304 N CB -0.015 nan 38.487 nan 0.000 1.100 304 N HN 1.979 nan 8.380 nan 0.000 0.439 305 R N -1.886 118.612 120.500 -0.002 0.000 2.621 305 R HA 0.752 5.092 4.340 -0.000 0.000 0.284 305 R C -0.248 176.051 176.300 -0.002 0.000 0.998 305 R CA 0.062 56.161 56.100 -0.002 0.000 0.895 305 R CB -0.199 nan 30.300 nan 0.000 1.195 305 R HN 1.900 nan 8.270 nan 0.000 0.450 306 W N -0.894 120.405 121.300 -0.002 0.000 3.518 306 W HA 0.925 5.585 4.660 -0.000 0.000 0.331 306 W C 0.028 176.546 176.519 -0.001 0.000 1.205 306 W CA -0.262 57.082 57.345 -0.001 0.000 0.956 306 W CB 0.301 nan 29.460 nan 0.000 1.645 306 W HN 1.567 nan 8.180 nan 0.000 0.615 307 K N -1.220 119.179 120.400 -0.001 0.000 2.568 307 K HA 0.815 5.135 4.320 -0.000 0.000 0.273 307 K C -0.829 175.770 176.600 -0.001 0.000 0.951 307 K CA -0.208 56.078 56.287 -0.001 0.000 0.854 307 K CB 0.425 nan 32.500 nan 0.000 1.424 307 K HN 2.457 nan 8.250 nan 0.000 0.427 308 F N -0.666 119.284 119.950 -0.001 0.000 2.535 308 F HA 0.994 5.521 4.527 -0.000 0.000 0.367 308 F C 1.026 176.826 175.800 -0.001 0.000 1.096 308 F CA 0.101 58.101 58.000 -0.001 0.000 1.088 308 F CB 0.538 nan 39.000 nan 0.000 1.387 308 F HN 2.188 nan 8.300 nan 0.000 0.494 309 S N 0.000 115.700 115.700 -0.001 0.000 2.498 309 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 309 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 309 S CB 0.000 nan 63.200 nan 0.000 0.593 309 S HN 0.000 nan 8.310 nan 0.000 0.517