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 1tgh_1_A DATA FIRST_RESID 155 DATA SEQUENCE SGIVPQLQNI VSTVNLGCKL DLKTIALRAR NAEYNPKRFA AVIMRIREPR DATA SEQUENCE TTALIFSSGK MVCTGAKSEE QSRLAARKYA RVVQKLGFPA KFLDFKIQNM DATA SEQUENCE VGSCDVKFPI RLEGLVLTHQ QFSSYEPELF PGLIYRMIKP RIVLLIFVSG DATA SEQUENCE KVVLTGAKVR AEIYEAFENI YPILKGFRKT 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 155 S HA 0.000 nan 4.470 nan 0.000 0.327 155 S C 0.000 174.487 174.600 -0.189 0.000 1.055 155 S CA 0.000 58.109 58.200 -0.152 0.000 1.107 155 S CB 0.000 62.952 63.200 -0.413 0.000 0.593 156 G N 2.314 111.061 108.800 -0.089 0.000 2.220 156 G HA2 -0.400 nan 3.960 nan 0.000 0.269 156 G HA3 -0.400 nan 3.960 nan 0.000 0.269 156 G C -0.447 174.405 174.900 -0.081 0.000 0.977 156 G CA 0.604 45.664 45.100 -0.066 0.000 0.634 156 G HN 0.268 8.521 8.290 -0.061 0.000 0.539 157 I N -0.377 120.135 120.570 -0.097 0.000 2.822 157 I HA 0.169 nan 4.170 nan 0.000 0.312 157 I C -1.100 174.927 176.117 -0.149 0.000 1.011 157 I CA -0.886 60.354 61.300 -0.099 0.000 1.105 157 I CB 2.463 40.426 38.000 -0.061 0.000 1.291 157 I HN -0.651 7.412 8.210 -0.119 0.076 0.474 158 V N 2.446 122.221 119.914 -0.230 0.000 2.567 158 V HA 0.181 nan 4.120 nan 0.000 0.298 158 V C -2.237 173.716 176.094 -0.235 0.000 1.047 158 V CA -3.063 59.107 62.300 -0.216 0.000 0.880 158 V CB 0.776 32.506 31.823 -0.154 0.000 1.009 158 V HN 0.086 8.143 8.190 -0.222 0.000 0.429 159 P HA 0.080 nan 4.420 nan 0.000 0.266 159 P C -1.633 175.632 177.300 -0.058 0.000 1.195 159 P CA -0.109 62.864 63.100 -0.211 0.000 0.768 159 P CB 0.511 32.110 31.700 -0.167 0.000 0.838 160 Q N 3.724 123.475 119.800 -0.083 0.000 2.314 160 Q HA 0.285 nan 4.340 nan 0.000 0.259 160 Q C -1.070 174.907 176.000 -0.039 0.000 0.951 160 Q CA -1.407 54.371 55.803 -0.041 0.000 0.909 160 Q CB 1.383 30.090 28.738 -0.051 0.000 1.236 160 Q HN 0.855 8.946 8.270 -0.120 0.108 0.444 161 L N 5.171 126.382 121.223 -0.021 0.000 2.492 161 L HA -0.196 nan 4.340 nan 0.000 0.280 161 L C 0.306 177.163 176.870 -0.022 0.000 1.240 161 L CA 1.687 56.509 54.840 -0.030 0.000 0.831 161 L CB 0.076 42.123 42.059 -0.021 0.000 1.100 161 L HN 0.523 8.753 8.230 0.000 0.000 0.505 162 Q N -1.640 118.148 119.800 -0.019 0.000 2.123 162 Q HA 0.260 nan 4.340 nan 0.000 0.244 162 Q C -1.253 174.747 176.000 -0.001 0.000 0.769 162 Q CA 0.039 55.835 55.803 -0.012 0.000 0.938 162 Q CB 3.050 31.778 28.738 -0.017 0.000 1.170 162 Q HN 0.870 9.039 8.270 -0.022 0.088 0.469 163 N N -2.058 116.643 118.700 0.002 0.000 2.935 163 N HA 0.149 nan 4.740 nan 0.000 0.248 163 N C -2.958 172.560 175.510 0.013 0.000 1.276 163 N CA 0.577 53.634 53.050 0.012 0.000 0.906 163 N CB 2.718 41.210 38.487 0.008 0.000 1.564 163 N HN -0.743 7.634 8.380 -0.005 0.000 0.500 164 I N 1.679 122.266 120.570 0.029 0.000 2.644 164 I HA 0.403 nan 4.170 nan 0.000 0.291 164 I C -2.162 173.980 176.117 0.041 0.000 1.180 164 I CA -0.827 60.493 61.300 0.033 0.000 1.040 164 I CB 3.676 41.711 38.000 0.059 0.000 1.255 164 I HN 0.003 8.236 8.210 0.037 0.000 0.422 165 V N 6.515 126.440 119.914 0.018 0.000 2.495 165 V HA 0.645 nan 4.120 nan 0.000 0.298 165 V C -1.390 174.695 176.094 -0.015 0.000 1.031 165 V CA -1.854 60.454 62.300 0.013 0.000 0.871 165 V CB 1.738 33.559 31.823 -0.003 0.000 0.988 165 V HN 0.986 9.055 8.190 0.002 0.123 0.432 166 S N 5.563 121.256 115.700 -0.012 0.000 2.588 166 S HA 0.890 nan 4.470 nan 0.000 0.275 166 S C -1.547 172.984 174.600 -0.116 0.000 1.130 166 S CA -1.393 56.726 58.200 -0.134 0.000 0.855 166 S CB 3.240 66.368 63.200 -0.119 0.000 1.116 166 S HN 0.767 9.098 8.310 0.034 0.000 0.472 167 T N -4.436 109.972 114.554 -0.243 0.000 2.907 167 T HA 0.919 nan 4.350 nan 0.000 0.290 167 T C -2.620 171.962 174.700 -0.197 0.000 1.066 167 T CA -2.236 59.777 62.100 -0.145 0.000 1.012 167 T CB 3.394 72.185 68.868 -0.128 0.000 1.184 167 T HN 0.476 8.458 8.240 -0.428 0.000 0.522 168 V N -1.473 118.355 119.914 -0.143 0.000 3.242 168 V HA 0.644 nan 4.120 nan 0.000 0.298 168 V C -3.023 172.949 176.094 -0.203 0.000 1.352 168 V CA -1.123 61.034 62.300 -0.238 0.000 1.052 168 V CB 4.481 36.005 31.823 -0.497 0.000 1.101 168 V HN 0.426 8.559 8.190 -0.095 0.000 0.446 169 N N 2.044 120.613 118.700 -0.218 0.000 2.483 169 N HA 0.587 nan 4.740 nan 0.000 0.267 169 N C 0.626 176.073 175.510 -0.105 0.000 0.998 169 N CA -1.575 51.398 53.050 -0.128 0.000 0.918 169 N CB 0.837 39.272 38.487 -0.086 0.000 1.215 169 N HN 0.314 8.534 8.380 -0.267 0.000 0.500 170 L N 3.618 124.801 121.223 -0.067 0.000 2.456 170 L HA -0.192 nan 4.340 nan 0.000 0.224 170 L C 0.769 177.645 176.870 0.010 0.000 1.148 170 L CA 0.975 55.809 54.840 -0.011 0.000 0.825 170 L CB -0.440 41.616 42.059 -0.005 0.000 0.937 170 L HN 0.308 8.500 8.230 -0.064 0.000 0.450 171 G N -1.039 107.756 108.800 -0.008 0.000 2.371 171 G HA2 -0.398 nan 3.960 nan 0.000 0.299 171 G HA3 -0.398 nan 3.960 nan 0.000 0.299 171 G C -1.214 173.696 174.900 0.017 0.000 1.014 171 G CA 0.663 45.766 45.100 0.005 0.000 1.097 171 G HN 0.012 8.605 8.290 -0.027 -0.319 0.512 172 C N -5.676 113.627 119.300 0.006 0.000 3.224 172 C HA 0.094 nan 4.460 nan 0.000 0.433 172 C C -1.455 173.527 174.990 -0.014 0.000 0.960 172 C CA -2.782 56.248 59.018 0.020 0.000 1.253 172 C CB 1.857 29.636 27.740 0.064 0.000 1.640 172 C HN -0.400 7.823 8.230 -0.012 0.000 0.591 173 K N 2.522 122.917 120.400 -0.009 0.000 2.473 173 K HA 0.000 nan 4.320 nan 0.000 0.277 173 K C -1.399 175.149 176.600 -0.088 0.000 1.052 173 K CA 0.012 56.278 56.287 -0.036 0.000 1.114 173 K CB -0.191 32.305 32.500 -0.007 0.000 0.869 173 K HN 0.348 8.603 8.250 0.009 0.000 0.481 174 L N 4.661 125.760 121.223 -0.207 0.000 2.454 174 L HA 0.162 nan 4.340 nan 0.000 0.256 174 L C 0.057 176.761 176.870 -0.276 0.000 1.136 174 L CA -1.337 53.221 54.840 -0.469 0.000 0.804 174 L CB 0.853 42.588 42.059 -0.540 0.000 1.181 174 L HN -0.071 7.959 8.230 -0.159 0.104 0.469 175 D N 1.273 121.495 120.400 -0.297 0.000 2.454 175 D HA 0.227 nan 4.640 nan 0.000 0.247 175 D C 0.168 176.380 176.300 -0.146 0.000 1.129 175 D CA -1.318 52.647 54.000 -0.059 0.000 0.877 175 D CB 0.028 40.924 40.800 0.160 0.000 1.082 175 D HN 0.108 8.079 8.370 -0.665 0.000 0.537 176 L N 4.324 125.399 121.223 -0.246 0.000 2.046 176 L HA -0.358 nan 4.340 nan 0.000 0.208 176 L C 1.455 178.025 176.870 -0.499 0.000 1.077 176 L CA 3.045 57.600 54.840 -0.474 0.000 0.747 176 L CB -0.053 41.587 42.059 -0.699 0.000 0.896 176 L HN 0.442 8.556 8.230 -0.192 0.000 0.432 177 K N -1.380 118.865 120.400 -0.258 0.000 2.057 177 K HA -0.274 nan 4.320 nan 0.000 0.207 177 K C 2.184 178.765 176.600 -0.030 0.000 1.049 177 K CA 2.923 59.172 56.287 -0.064 0.000 0.931 177 K CB -1.116 31.443 32.500 0.097 0.000 0.714 177 K HN -0.296 7.958 8.250 -0.142 -0.089 0.440 178 T N 3.064 117.623 114.554 0.007 0.000 2.580 178 T HA -0.320 nan 4.350 nan 0.000 0.265 178 T C 2.106 176.839 174.700 0.055 0.000 1.063 178 T CA 5.208 67.348 62.100 0.067 0.000 1.170 178 T CB -0.447 68.521 68.868 0.168 0.000 0.863 178 T HN -0.357 8.235 8.240 0.009 -0.346 0.418 179 I N 0.557 121.151 120.570 0.040 0.000 2.194 179 I HA -0.591 nan 4.170 nan 0.000 0.246 179 I C 1.456 177.550 176.117 -0.037 0.000 1.093 179 I CA 3.999 65.305 61.300 0.011 0.000 1.355 179 I CB -0.622 37.318 38.000 -0.099 0.000 1.046 179 I HN 0.073 8.300 8.210 0.028 0.000 0.413 180 A N -0.205 122.550 122.820 -0.108 0.000 1.902 180 A HA -0.248 nan 4.320 nan 0.000 0.217 180 A C 2.207 179.804 177.584 0.021 0.000 1.181 180 A CA 3.115 55.121 52.037 -0.051 0.000 0.623 180 A CB -0.768 18.213 19.000 -0.033 0.000 0.818 180 A HN 0.344 8.162 8.150 -0.173 0.229 0.443 181 L N -4.142 117.098 121.223 0.027 0.000 2.056 181 L HA -0.300 nan 4.340 nan 0.000 0.207 181 L C 1.401 178.291 176.870 0.033 0.000 1.078 181 L CA 2.563 57.426 54.840 0.038 0.000 0.749 181 L CB -0.191 41.891 42.059 0.038 0.000 0.901 181 L HN 0.005 8.164 8.230 0.014 0.079 0.433 182 R N -5.756 114.764 120.500 0.034 0.000 2.175 182 R HA -0.000 nan 4.340 nan 0.000 0.202 182 R C 1.579 177.902 176.300 0.038 0.000 1.018 182 R CA 0.765 56.886 56.100 0.035 0.000 1.029 182 R CB 0.516 30.837 30.300 0.035 0.000 0.959 182 R HN -0.488 7.804 8.270 0.036 0.000 0.480 183 A N -1.210 121.636 122.820 0.044 0.000 2.172 183 A HA -0.118 nan 4.320 nan 0.000 0.216 183 A C 0.322 177.932 177.584 0.044 0.000 1.154 183 A CA 1.067 53.134 52.037 0.049 0.000 0.701 183 A CB -0.076 18.957 19.000 0.055 0.000 0.789 183 A HN 0.378 8.552 8.150 0.040 0.000 0.465 184 R N -3.879 116.644 120.500 0.038 0.000 2.403 184 R HA -0.411 nan 4.340 nan 0.000 0.152 184 R C 0.856 177.180 176.300 0.040 0.000 0.891 184 R CA 2.188 58.310 56.100 0.036 0.000 1.875 184 R CB -2.219 28.099 30.300 0.030 0.000 0.955 184 R HN 0.253 8.490 8.270 0.037 0.055 0.659 185 N N 0.213 118.940 118.700 0.046 0.000 2.434 185 N HA -0.150 nan 4.740 nan 0.000 0.196 185 N C -1.661 173.884 175.510 0.057 0.000 1.183 185 N CA 0.099 53.179 53.050 0.051 0.000 0.849 185 N CB 0.257 38.778 38.487 0.058 0.000 0.992 185 N HN 0.128 8.473 8.380 0.049 0.064 0.460 186 A N -1.324 121.527 122.820 0.051 0.000 2.257 186 A HA 0.347 nan 4.320 nan 0.000 0.289 186 A C -1.205 176.413 177.584 0.056 0.000 1.095 186 A CA -0.906 51.158 52.037 0.046 0.000 0.836 186 A CB 1.148 20.164 19.000 0.028 0.000 1.111 186 A HN -0.368 7.688 8.150 0.047 0.122 0.497 187 E N -2.166 118.075 120.200 0.069 0.000 2.308 187 E HA 0.262 nan 4.350 nan 0.000 0.275 187 E C -2.403 174.301 176.600 0.173 0.000 0.890 187 E CA -0.646 55.809 56.400 0.092 0.000 0.754 187 E CB 4.282 34.020 29.700 0.063 0.000 1.207 187 E HN 0.244 8.637 8.360 0.056 0.000 0.426 188 Y N 3.096 123.392 120.300 -0.006 0.000 2.376 188 Y HA 0.246 nan 4.550 nan 0.000 0.321 188 Y C -2.496 173.402 175.900 -0.004 0.000 1.189 188 Y CA -0.221 57.870 58.100 -0.015 0.000 1.069 188 Y CB 2.515 40.959 38.460 -0.027 0.000 1.292 188 Y HN 0.269 8.639 8.280 0.150 0.000 0.430 189 N N 5.921 124.302 118.700 -0.532 0.000 2.827 189 N HA 0.420 nan 4.740 nan 0.000 0.240 189 N C -1.845 173.378 175.510 -0.478 0.000 1.352 189 N CA -1.267 51.483 53.050 -0.501 0.000 0.760 189 N CB -0.162 38.212 38.487 -0.187 0.000 1.426 189 N HN 0.361 8.526 8.380 -0.358 0.000 0.561 190 P HA -0.203 nan 4.420 nan 0.000 0.231 190 P C -0.465 176.742 177.300 -0.156 0.000 1.154 190 P CA 1.585 64.481 63.100 -0.339 0.000 0.762 190 P CB 0.158 31.695 31.700 -0.271 0.000 0.790 191 K N 0.135 120.449 120.400 -0.143 0.000 2.005 191 K HA -0.151 nan 4.320 nan 0.000 0.206 191 K C 1.457 178.050 176.600 -0.013 0.000 1.044 191 K CA 1.322 57.570 56.287 -0.065 0.000 0.942 191 K CB 0.019 32.482 32.500 -0.063 0.000 0.727 191 K HN 0.002 8.026 8.250 -0.202 0.105 0.439 192 R N -3.122 117.376 120.500 -0.003 0.000 2.115 192 R HA -0.067 nan 4.340 nan 0.000 0.226 192 R C 0.061 176.482 176.300 0.201 0.000 1.100 192 R CA 1.123 57.260 56.100 0.063 0.000 0.980 192 R CB 0.367 30.689 30.300 0.037 0.000 0.875 192 R HN -0.337 7.906 8.270 -0.044 0.000 0.445 193 F N -2.307 117.616 119.950 -0.045 0.000 2.725 193 F HA 0.097 nan 4.527 nan 0.000 0.309 193 F C -1.963 173.842 175.800 0.009 0.000 1.132 193 F CA -1.423 56.576 58.000 -0.000 0.000 0.957 193 F CB 3.007 42.008 39.000 0.002 0.000 1.286 193 F HN -0.479 7.873 8.300 0.087 0.000 0.440 194 A N 4.679 127.113 122.820 -0.644 0.000 3.215 194 A HA 0.344 nan 4.320 nan 0.000 0.269 194 A C -2.348 174.998 177.584 -0.397 0.000 1.517 194 A CA -1.007 50.833 52.037 -0.329 0.000 1.221 194 A CB -1.286 17.615 19.000 -0.165 0.000 1.160 194 A HN 0.497 7.983 8.150 -1.107 0.000 0.620 195 A N -1.729 120.888 122.820 -0.338 0.000 2.605 195 A HA 0.384 nan 4.320 nan 0.000 0.294 195 A C -2.455 175.067 177.584 -0.104 0.000 1.062 195 A CA -0.503 51.215 52.037 -0.531 0.000 0.682 195 A CB 2.692 20.956 19.000 -1.228 0.000 1.278 195 A HN -0.722 7.327 8.150 -0.091 0.045 0.410 196 V N 0.842 120.623 119.914 -0.221 0.000 2.383 196 V HA 0.499 nan 4.120 nan 0.000 0.275 196 V C -1.221 174.812 176.094 -0.101 0.000 1.036 196 V CA -1.998 60.241 62.300 -0.100 0.000 0.889 196 V CB 1.516 33.172 31.823 -0.278 0.000 0.985 196 V HN 0.269 8.236 8.190 -0.372 0.000 0.459 197 I N 10.193 130.756 120.570 -0.012 0.000 2.474 197 I HA 0.488 nan 4.170 nan 0.000 0.287 197 I C -1.535 174.563 176.117 -0.032 0.000 1.048 197 I CA 0.390 61.670 61.300 -0.033 0.000 1.383 197 I CB 0.834 38.842 38.000 0.013 0.000 1.412 197 I HN 0.719 8.964 8.210 0.058 0.000 0.531 198 M N 6.300 125.863 119.600 -0.061 0.000 2.470 198 M HA 0.515 nan 4.480 nan 0.000 0.285 198 M C -2.714 173.650 176.300 0.107 0.000 1.213 198 M CA -0.299 55.017 55.300 0.027 0.000 0.901 198 M CB 4.446 37.067 32.600 0.035 0.000 1.718 198 M HN 0.491 8.704 8.290 -0.129 0.000 0.469 199 R N 1.346 121.981 120.500 0.225 0.000 2.673 199 R HA 0.849 nan 4.340 nan 0.000 0.281 199 R C -1.397 175.043 176.300 0.234 0.000 0.991 199 R CA -1.261 55.008 56.100 0.282 0.000 0.896 199 R CB 3.532 33.916 30.300 0.140 0.000 1.201 199 R HN 0.230 8.606 8.270 0.177 0.000 0.457 200 I N -1.378 119.296 120.570 0.173 0.000 3.076 200 I HA 0.568 nan 4.170 nan 0.000 0.313 200 I C -0.011 176.110 176.117 0.006 0.000 1.053 200 I CA -2.470 58.818 61.300 -0.021 0.000 1.048 200 I CB 2.189 40.037 38.000 -0.254 0.000 1.264 200 I HN 0.245 8.642 8.210 0.312 0.000 0.498 201 R N -1.186 119.301 120.500 -0.022 0.000 2.308 201 R HA 0.088 nan 4.340 nan 0.000 0.202 201 R C -1.296 174.993 176.300 -0.018 0.000 0.898 201 R CA 0.976 57.072 56.100 -0.008 0.000 1.046 201 R CB 0.615 30.911 30.300 -0.007 0.000 1.026 201 R HN 0.281 8.524 8.270 -0.045 0.000 0.512 202 E N -2.600 117.574 120.200 -0.043 0.000 2.415 202 E HA 0.214 nan 4.350 nan 0.000 0.302 202 E C -2.709 173.846 176.600 -0.075 0.000 0.907 202 E CA -2.669 53.705 56.400 -0.043 0.000 0.798 202 E CB 2.783 32.461 29.700 -0.037 0.000 1.315 202 E HN -0.558 7.762 8.360 -0.067 0.000 0.396 203 P HA 0.085 nan 4.420 nan 0.000 0.276 203 P C -1.676 175.627 177.300 0.005 0.000 1.243 203 P CA -0.561 62.528 63.100 -0.018 0.000 0.768 203 P CB 0.474 32.173 31.700 -0.000 0.000 0.856 204 R N 5.211 125.720 120.500 0.015 0.000 2.638 204 R HA -0.321 nan 4.340 nan 0.000 0.351 204 R C -0.828 175.514 176.300 0.071 0.000 0.871 204 R CA 1.252 57.373 56.100 0.035 0.000 1.091 204 R CB -0.415 29.900 30.300 0.026 0.000 0.900 204 R HN 0.374 8.648 8.270 0.007 0.000 0.405 205 T N 1.721 116.347 114.554 0.120 0.000 2.618 205 T HA 0.662 nan 4.350 nan 0.000 0.286 205 T C -1.352 173.472 174.700 0.206 0.000 1.027 205 T CA -1.496 60.711 62.100 0.178 0.000 1.063 205 T CB 3.167 72.201 68.868 0.277 0.000 1.440 205 T HN -0.553 7.758 8.240 0.119 0.000 0.505 206 T N 0.831 115.489 114.554 0.174 0.000 2.942 206 T HA 0.530 nan 4.350 nan 0.000 0.327 206 T C -2.553 172.078 174.700 -0.115 0.000 1.360 206 T CA 0.364 62.500 62.100 0.059 0.000 1.055 206 T CB 4.100 72.983 68.868 0.024 0.000 1.261 206 T HN 0.287 8.619 8.240 0.154 0.000 0.485 207 A N 2.697 125.325 122.820 -0.319 0.000 2.486 207 A HA 1.036 nan 4.320 nan 0.000 0.300 207 A C -2.734 174.680 177.584 -0.285 0.000 1.048 207 A CA -1.138 50.627 52.037 -0.453 0.000 0.696 207 A CB 3.449 21.744 19.000 -1.175 0.000 1.278 207 A HN 0.893 8.889 8.150 -0.255 0.000 0.405 208 L N 1.604 122.720 121.223 -0.178 0.000 2.265 208 L HA 0.644 nan 4.340 nan 0.000 0.289 208 L C -1.192 175.513 176.870 -0.275 0.000 1.033 208 L CA -0.997 53.735 54.840 -0.180 0.000 0.814 208 L CB 1.222 43.279 42.059 -0.003 0.000 1.203 208 L HN 0.375 8.525 8.230 -0.133 0.000 0.423 209 I N 3.635 123.981 120.570 -0.374 0.000 2.359 209 I HA 0.495 nan 4.170 nan 0.000 0.294 209 I C -1.199 174.619 176.117 -0.499 0.000 0.987 209 I CA -1.860 59.253 61.300 -0.312 0.000 1.225 209 I CB 1.076 38.930 38.000 -0.244 0.000 1.366 209 I HN 0.649 8.540 8.210 -0.349 0.110 0.466 210 F N 5.967 125.838 119.950 -0.131 0.000 2.469 210 F HA 0.389 nan 4.527 nan 0.000 0.332 210 F C 1.080 176.785 175.800 -0.157 0.000 1.103 210 F CA -1.330 56.586 58.000 -0.140 0.000 0.979 210 F CB 2.412 41.340 39.000 -0.119 0.000 1.137 210 F HN -0.006 8.322 8.300 0.047 0.000 0.463 211 S N 4.164 119.886 115.700 0.038 0.000 2.420 211 S HA -0.401 nan 4.470 nan 0.000 0.237 211 S C 1.896 176.482 174.600 -0.023 0.000 1.023 211 S CA 3.882 62.060 58.200 -0.037 0.000 0.991 211 S CB -0.611 62.582 63.200 -0.011 0.000 0.792 211 S HN 0.926 9.280 8.310 0.072 0.000 0.488 212 S N 0.240 115.953 115.700 0.023 0.000 2.515 212 S HA -0.122 nan 4.470 nan 0.000 0.231 212 S C 1.208 175.791 174.600 -0.028 0.000 0.987 212 S CA 0.652 58.842 58.200 -0.017 0.000 0.936 212 S CB -0.073 63.097 63.200 -0.049 0.000 0.766 212 S HN -0.179 8.144 8.310 0.097 0.046 0.528 213 G N 1.434 110.219 108.800 -0.024 0.000 2.279 213 G HA2 -0.452 nan 3.960 nan 0.000 0.223 213 G HA3 -0.452 nan 3.960 nan 0.000 0.223 213 G C -0.785 174.102 174.900 -0.022 0.000 1.015 213 G CA -0.051 45.024 45.100 -0.042 0.000 0.621 213 G HN 0.375 8.489 8.290 -0.007 0.171 0.506 214 K N 2.658 123.054 120.400 -0.007 0.000 2.319 214 K HA 0.234 nan 4.320 nan 0.000 0.265 214 K C -2.055 174.601 176.600 0.093 0.000 1.000 214 K CA 0.991 57.272 56.287 -0.011 0.000 0.943 214 K CB 0.958 33.407 32.500 -0.084 0.000 0.950 214 K HN -0.439 7.703 8.250 -0.012 0.101 0.485 215 M N 0.072 119.710 119.600 0.064 0.000 2.465 215 M HA 0.562 nan 4.480 nan 0.000 0.284 215 M C -2.437 173.909 176.300 0.076 0.000 1.212 215 M CA -0.424 54.941 55.300 0.108 0.000 0.910 215 M CB 4.659 37.271 32.600 0.020 0.000 1.725 215 M HN 0.290 8.575 8.290 -0.008 0.000 0.477 216 V N 3.182 123.159 119.914 0.104 0.000 2.628 216 V HA 0.786 nan 4.120 nan 0.000 0.306 216 V C -2.286 173.818 176.094 0.017 0.000 1.045 216 V CA -1.709 60.631 62.300 0.068 0.000 0.905 216 V CB 2.669 34.566 31.823 0.123 0.000 0.997 216 V HN 0.318 8.579 8.190 0.118 0.000 0.436 217 C N 8.132 127.457 119.300 0.041 0.000 2.369 217 C HA 0.907 nan 4.460 nan 0.000 0.322 217 C C -1.851 173.182 174.990 0.072 0.000 1.258 217 C CA -2.021 57.033 59.018 0.061 0.000 1.487 217 C CB 1.405 29.260 27.740 0.191 0.000 2.165 217 C HN 1.051 9.208 8.230 0.049 0.102 0.483 218 T N 4.487 119.075 114.554 0.057 0.000 2.906 218 T HA 0.835 nan 4.350 nan 0.000 0.295 218 T C -0.687 174.055 174.700 0.070 0.000 1.075 218 T CA -2.270 59.861 62.100 0.052 0.000 1.005 218 T CB 3.182 72.064 68.868 0.022 0.000 1.136 218 T HN 0.917 9.179 8.240 0.038 0.000 0.498 219 G N 1.224 110.059 108.800 0.059 0.000 2.697 219 G HA2 -0.348 nan 3.960 nan 0.000 0.200 219 G HA3 -0.348 nan 3.960 nan 0.000 0.200 219 G C -1.774 173.161 174.900 0.058 0.000 1.106 219 G CA 0.835 45.971 45.100 0.060 0.000 0.748 219 G HN 0.364 8.965 8.290 0.048 -0.282 0.503 220 A N 1.035 123.900 122.820 0.076 0.000 2.611 220 A HA -0.178 nan 4.320 nan 0.000 0.259 220 A C -0.729 176.881 177.584 0.045 0.000 1.177 220 A CA 1.271 53.348 52.037 0.067 0.000 0.906 220 A CB 0.239 19.293 19.000 0.091 0.000 1.095 220 A HN 0.164 8.302 8.150 0.096 0.070 0.530 221 K N -2.939 117.484 120.400 0.038 0.000 2.586 221 K HA 0.124 nan 4.320 nan 0.000 0.198 221 K C -1.934 174.680 176.600 0.024 0.000 1.170 221 K CA 0.146 56.447 56.287 0.023 0.000 1.069 221 K CB 1.346 33.855 32.500 0.014 0.000 0.944 221 K HN 0.194 8.469 8.250 0.041 0.000 0.572 222 S N -3.290 112.432 115.700 0.037 0.000 2.543 222 S HA 0.231 nan 4.470 nan 0.000 0.274 222 S C 0.380 175.016 174.600 0.061 0.000 1.149 222 S CA -1.523 56.700 58.200 0.038 0.000 0.866 222 S CB 2.282 65.500 63.200 0.030 0.000 1.111 222 S HN -0.787 7.552 8.310 0.049 0.000 0.457 223 E N 4.228 124.468 120.200 0.067 0.000 2.086 223 E HA -0.489 nan 4.350 nan 0.000 0.200 223 E C 1.778 178.445 176.600 0.112 0.000 1.012 223 E CA 4.539 61.004 56.400 0.109 0.000 0.812 223 E CB -0.347 29.410 29.700 0.096 0.000 0.743 223 E HN 0.703 9.094 8.360 0.051 0.000 0.453 224 E N -2.070 118.162 120.200 0.054 0.000 2.046 224 E HA -0.181 nan 4.350 nan 0.000 0.190 224 E C 2.350 178.952 176.600 0.003 0.000 0.982 224 E CA 2.709 59.114 56.400 0.009 0.000 0.800 224 E CB -0.658 29.036 29.700 -0.010 0.000 0.756 224 E HN 0.099 8.484 8.360 0.046 0.002 0.449 225 Q N -0.831 118.982 119.800 0.021 0.000 2.152 225 Q HA -0.349 nan 4.340 nan 0.000 0.206 225 Q C 2.735 178.766 176.000 0.052 0.000 0.985 225 Q CA 2.879 58.694 55.803 0.021 0.000 0.863 225 Q CB -0.725 28.029 28.738 0.027 0.000 0.904 225 Q HN -0.174 8.112 8.270 0.027 0.000 0.422 226 S N -0.252 115.509 115.700 0.101 0.000 2.345 226 S HA -0.270 nan 4.470 nan 0.000 0.220 226 S C 1.783 176.490 174.600 0.179 0.000 1.031 226 S CA 3.286 61.595 58.200 0.183 0.000 0.996 226 S CB -0.143 63.208 63.200 0.251 0.000 0.882 226 S HN -0.071 8.290 8.310 0.098 0.008 0.445 227 R N 1.840 122.370 120.500 0.050 0.000 2.091 227 R HA -0.314 nan 4.340 nan 0.000 0.238 227 R C 2.336 178.513 176.300 -0.204 0.000 1.136 227 R CA 3.309 59.207 56.100 -0.338 0.000 0.959 227 R CB -0.250 29.700 30.300 -0.584 0.000 0.856 227 R HN -0.487 7.770 8.270 0.085 0.064 0.437 228 L N -1.231 119.914 121.223 -0.130 0.000 1.976 228 L HA -0.373 nan 4.340 nan 0.000 0.209 228 L C 1.552 178.380 176.870 -0.069 0.000 1.071 228 L CA 3.012 57.774 54.840 -0.131 0.000 0.746 228 L CB -0.279 41.722 42.059 -0.096 0.000 0.890 228 L HN 0.400 8.572 8.230 -0.093 0.001 0.432 229 A N -1.904 120.914 122.820 -0.003 0.000 1.958 229 A HA -0.493 nan 4.320 nan 0.000 0.221 229 A C 1.766 179.458 177.584 0.180 0.000 1.178 229 A CA 3.159 55.200 52.037 0.006 0.000 0.642 229 A CB -1.053 18.017 19.000 0.117 0.000 0.816 229 A HN 0.275 8.433 8.150 0.013 0.000 0.453 230 A N -1.962 121.042 122.820 0.306 0.000 1.883 230 A HA -0.361 nan 4.320 nan 0.000 0.217 230 A C 2.232 180.145 177.584 0.548 0.000 1.186 230 A CA 3.050 55.403 52.037 0.526 0.000 0.624 230 A CB -0.861 18.549 19.000 0.683 0.000 0.822 230 A HN 0.384 8.576 8.150 0.228 0.095 0.444 231 R N -1.907 118.684 120.500 0.153 0.000 2.070 231 R HA -0.404 nan 4.340 nan 0.000 0.233 231 R C 2.510 178.815 176.300 0.008 0.000 1.137 231 R CA 3.641 59.663 56.100 -0.130 0.000 0.945 231 R CB -0.122 29.905 30.300 -0.455 0.000 0.845 231 R HN -0.121 8.070 8.270 0.005 0.082 0.430 232 K N -0.605 119.756 120.400 -0.065 0.000 2.103 232 K HA -0.363 nan 4.320 nan 0.000 0.207 232 K C 2.867 179.424 176.600 -0.071 0.000 1.048 232 K CA 3.380 59.599 56.287 -0.113 0.000 0.930 232 K CB -0.300 32.071 32.500 -0.215 0.000 0.716 232 K HN 0.165 8.361 8.250 -0.090 0.000 0.444 233 Y N -1.665 118.686 120.300 0.084 0.000 2.314 233 Y HA -0.351 nan 4.550 nan 0.000 0.293 233 Y C 2.096 178.055 175.900 0.098 0.000 1.129 233 Y CA 3.012 61.160 58.100 0.081 0.000 1.201 233 Y CB -0.719 37.792 38.460 0.085 0.000 0.999 233 Y HN -0.201 8.116 8.280 0.062 0.000 0.541 234 A N -0.312 122.691 122.820 0.305 0.000 1.877 234 A HA -0.354 nan 4.320 nan 0.000 0.216 234 A C 2.003 179.694 177.584 0.179 0.000 1.186 234 A CA 3.016 55.213 52.037 0.267 0.000 0.620 234 A CB -0.787 18.469 19.000 0.426 0.000 0.822 234 A HN -0.093 8.163 8.150 0.345 0.101 0.443 235 R N -1.443 119.132 120.500 0.125 0.000 2.081 235 R HA -0.251 nan 4.340 nan 0.000 0.235 235 R C 2.153 178.503 176.300 0.082 0.000 1.131 235 R CA 2.429 58.575 56.100 0.076 0.000 0.960 235 R CB -0.406 29.907 30.300 0.021 0.000 0.856 235 R HN 0.042 8.312 8.270 0.121 0.073 0.436 236 V N -0.868 119.097 119.914 0.085 0.000 2.380 236 V HA -0.379 nan 4.120 nan 0.000 0.251 236 V C 2.107 178.277 176.094 0.128 0.000 1.063 236 V CA 4.140 66.494 62.300 0.090 0.000 1.055 236 V CB -0.713 31.173 31.823 0.104 0.000 0.657 236 V HN 0.100 8.336 8.190 0.076 0.000 0.455 237 V N -2.263 117.745 119.914 0.156 0.000 2.591 237 V HA -0.324 nan 4.120 nan 0.000 0.249 237 V C 1.735 178.007 176.094 0.297 0.000 1.053 237 V CA 2.869 65.296 62.300 0.212 0.000 1.068 237 V CB -0.710 31.181 31.823 0.114 0.000 0.689 237 V HN -0.581 7.694 8.190 0.154 0.008 0.462 238 Q N 0.149 120.065 119.800 0.193 0.000 2.030 238 Q HA -0.368 nan 4.340 nan 0.000 0.204 238 Q C 2.766 178.829 176.000 0.105 0.000 0.986 238 Q CA 3.500 59.396 55.803 0.154 0.000 0.843 238 Q CB -0.185 28.616 28.738 0.105 0.000 0.904 238 Q HN -0.220 8.038 8.270 0.160 0.108 0.420 239 K N -0.715 119.732 120.400 0.079 0.000 2.442 239 K HA -0.228 nan 4.320 nan 0.000 0.198 239 K C 1.190 177.804 176.600 0.022 0.000 1.042 239 K CA 2.435 58.745 56.287 0.038 0.000 0.958 239 K CB -0.240 32.279 32.500 0.031 0.000 0.766 239 K HN -0.102 8.199 8.250 0.086 0.000 0.474 240 L N -3.174 118.087 121.223 0.064 0.000 2.509 240 L HA -0.006 nan 4.340 nan 0.000 0.222 240 L C -0.110 176.637 176.870 -0.205 0.000 1.123 240 L CA -0.425 54.430 54.840 0.024 0.000 0.856 240 L CB -0.059 42.110 42.059 0.184 0.000 0.985 240 L HN -0.890 7.237 8.230 0.135 0.183 0.456 241 G N -3.171 105.476 108.800 -0.255 0.000 2.247 241 G HA2 -0.257 nan 3.960 nan 0.000 0.111 241 G HA3 -0.257 nan 3.960 nan 0.000 0.111 241 G C -0.874 173.573 174.900 -0.755 0.000 1.045 241 G CA -0.249 44.551 45.100 -0.501 0.000 0.715 241 G HN -0.556 7.543 8.290 -0.060 0.155 0.485 242 F N -2.706 117.250 119.950 0.010 0.000 2.619 242 F HA 0.302 nan 4.527 nan 0.000 0.308 242 F C -2.476 173.336 175.800 0.020 0.000 1.097 242 F CA -3.132 54.875 58.000 0.012 0.000 0.953 242 F CB 1.616 40.622 39.000 0.010 0.000 1.287 242 F HN -0.614 7.732 8.300 0.077 0.000 0.446 243 P HA -0.083 nan 4.420 nan 0.000 0.245 243 P C -1.956 175.419 177.300 0.124 0.000 1.670 243 P CA -0.044 63.131 63.100 0.125 0.000 1.146 243 P CB -1.758 30.000 31.700 0.097 0.000 1.954 244 A N 3.288 126.191 122.820 0.138 0.000 2.545 244 A HA -0.063 nan 4.320 nan 0.000 0.297 244 A C -0.597 177.067 177.584 0.134 0.000 1.340 244 A CA 0.062 52.179 52.037 0.133 0.000 1.016 244 A CB -0.236 18.855 19.000 0.150 0.000 1.122 244 A HN -0.353 7.850 8.150 0.147 0.035 0.537 245 K N 1.876 122.348 120.400 0.120 0.000 2.399 245 K HA 0.152 nan 4.320 nan 0.000 0.247 245 K C -0.658 176.070 176.600 0.212 0.000 1.036 245 K CA -2.802 53.568 56.287 0.138 0.000 0.977 245 K CB 1.198 33.754 32.500 0.093 0.000 1.272 245 K HN 0.042 8.263 8.250 0.095 0.086 0.501 246 F N -0.243 119.736 119.950 0.048 0.000 2.577 246 F HA 0.230 nan 4.527 nan 0.000 0.342 246 F C -1.881 173.964 175.800 0.075 0.000 1.479 246 F CA -0.801 57.237 58.000 0.063 0.000 1.110 246 F CB 0.144 39.171 39.000 0.045 0.000 1.306 246 F HN -0.051 8.399 8.300 0.250 0.000 0.554 247 L N 1.895 123.130 121.223 0.021 0.000 2.436 247 L HA 0.091 nan 4.340 nan 0.000 0.265 247 L C 0.075 176.924 176.870 -0.035 0.000 1.168 247 L CA 0.243 55.098 54.840 0.025 0.000 0.815 247 L CB 0.426 42.493 42.059 0.014 0.000 1.109 247 L HN 0.162 8.384 8.230 -0.012 0.000 0.462 248 D N -3.839 116.575 120.400 0.024 0.000 2.697 248 D HA -0.453 nan 4.640 nan 0.000 0.235 248 D C -1.106 175.189 176.300 -0.008 0.000 1.167 248 D CA 1.420 55.424 54.000 0.008 0.000 0.656 248 D CB -1.679 39.100 40.800 -0.034 0.000 1.025 248 D HN 0.234 8.637 8.370 0.055 0.000 0.419 249 F N -1.380 118.535 119.950 -0.059 0.000 2.496 249 F HA -0.065 nan 4.527 nan 0.000 0.344 249 F C -1.097 174.705 175.800 0.002 0.000 1.155 249 F CA 0.818 58.789 58.000 -0.050 0.000 1.302 249 F CB 1.525 40.619 39.000 0.156 0.000 1.159 249 F HN -0.305 8.144 8.300 0.248 0.000 0.595 250 K N 6.268 126.090 120.400 -0.964 0.000 2.589 250 K HA 0.178 nan 4.320 nan 0.000 0.265 250 K C -2.471 173.702 176.600 -0.711 0.000 0.935 250 K CA -0.655 55.272 56.287 -0.600 0.000 0.850 250 K CB 3.949 36.277 32.500 -0.287 0.000 1.372 250 K HN 0.244 7.635 8.250 -1.432 0.000 0.420 251 I N 4.873 125.209 120.570 -0.390 0.000 2.281 251 I HA 0.170 nan 4.170 nan 0.000 0.293 251 I C 0.803 176.834 176.117 -0.144 0.000 1.085 251 I CA -1.142 60.023 61.300 -0.225 0.000 1.257 251 I CB -1.733 36.230 38.000 -0.062 0.000 1.430 251 I HN 0.536 8.597 8.210 -0.247 0.000 0.489 252 Q N 6.856 126.574 119.800 -0.137 0.000 2.245 252 Q HA -0.098 nan 4.340 nan 0.000 0.201 252 Q C -0.176 175.789 176.000 -0.059 0.000 0.955 252 Q CA 0.954 56.701 55.803 -0.092 0.000 0.870 252 Q CB 0.836 29.522 28.738 -0.087 0.000 0.945 252 Q HN 0.204 8.380 8.270 -0.156 0.000 0.461 253 N N -2.767 115.905 118.700 -0.047 0.000 2.598 253 N HA 0.153 nan 4.740 nan 0.000 0.263 253 N C -2.495 173.000 175.510 -0.025 0.000 1.254 253 N CA 0.293 53.324 53.050 -0.033 0.000 0.863 253 N CB 3.222 41.694 38.487 -0.026 0.000 1.586 253 N HN -0.177 8.174 8.380 -0.048 0.000 0.491 254 M N 1.130 120.714 119.600 -0.028 0.000 2.371 254 M HA 0.512 nan 4.480 nan 0.000 0.287 254 M C -2.241 174.040 176.300 -0.032 0.000 1.149 254 M CA -0.384 54.898 55.300 -0.029 0.000 0.929 254 M CB 4.849 37.421 32.600 -0.047 0.000 1.683 254 M HN -0.379 7.893 8.290 -0.030 0.000 0.470 255 V N 0.867 120.765 119.914 -0.027 0.000 2.680 255 V HA 0.872 nan 4.120 nan 0.000 0.309 255 V C -1.678 174.396 176.094 -0.033 0.000 1.052 255 V CA -1.947 60.340 62.300 -0.022 0.000 0.908 255 V CB 3.319 35.137 31.823 -0.008 0.000 1.001 255 V HN 0.564 8.741 8.190 -0.023 0.000 0.431 256 G N 2.394 111.173 108.800 -0.035 0.000 2.690 256 G HA2 0.878 nan 3.960 nan 0.000 0.293 256 G HA3 0.878 nan 3.960 nan 0.000 0.293 256 G C -3.142 171.728 174.900 -0.050 0.000 1.399 256 G CA -0.767 44.301 45.100 -0.053 0.000 0.890 256 G HN 0.759 9.036 8.290 -0.021 0.000 0.485 257 S N -1.647 114.008 115.700 -0.074 0.000 2.588 257 S HA 1.063 nan 4.470 nan 0.000 0.275 257 S C -1.355 173.156 174.600 -0.149 0.000 1.130 257 S CA -1.766 56.385 58.200 -0.083 0.000 0.855 257 S CB 2.835 65.999 63.200 -0.061 0.000 1.116 257 S HN 0.712 8.975 8.310 -0.078 0.000 0.472 258 C N -3.616 115.583 119.300 -0.169 0.000 3.249 258 C HA 0.426 nan 4.460 nan 0.000 0.350 258 C C -2.495 172.410 174.990 -0.141 0.000 1.431 258 C CA -1.438 57.442 59.018 -0.229 0.000 1.209 258 C CB 3.402 30.846 27.740 -0.493 0.000 1.546 258 C HN 0.583 8.745 8.230 -0.113 0.000 0.450 259 D N -0.364 119.963 120.400 -0.122 0.000 2.505 259 D HA 0.479 nan 4.640 nan 0.000 0.250 259 D C 1.261 177.535 176.300 -0.043 0.000 1.164 259 D CA -0.810 53.151 54.000 -0.065 0.000 0.870 259 D CB 1.466 42.227 40.800 -0.065 0.000 1.160 259 D HN -0.104 8.171 8.370 -0.157 0.000 0.549 260 V N -0.324 119.555 119.914 -0.058 0.000 2.867 260 V HA -0.147 nan 4.120 nan 0.000 0.260 260 V C 0.106 175.978 176.094 -0.370 0.000 1.099 260 V CA 1.227 63.418 62.300 -0.182 0.000 1.122 260 V CB -0.178 31.323 31.823 -0.536 0.000 0.708 260 V HN 0.696 8.755 8.190 -0.052 0.099 0.490 261 K N -1.783 118.471 120.400 -0.244 0.000 3.335 261 K HA -0.334 nan 4.320 nan 0.000 0.271 261 K C -1.295 175.345 176.600 0.066 0.000 1.105 261 K CA 0.982 57.229 56.287 -0.066 0.000 0.799 261 K CB -2.862 29.664 32.500 0.043 0.000 1.309 261 K HN 0.020 8.426 8.250 -0.188 -0.268 0.469 262 F N -5.888 114.113 119.950 0.084 0.000 2.791 262 F HA 0.058 nan 4.527 nan 0.000 0.322 262 F C -3.496 172.344 175.800 0.067 0.000 1.117 262 F CA -2.690 55.350 58.000 0.067 0.000 0.953 262 F CB -0.239 38.797 39.000 0.060 0.000 1.254 262 F HN -0.537 7.705 8.300 -0.096 0.000 0.461 263 P HA 0.246 nan 4.420 nan 0.000 0.274 263 P C -1.557 175.943 177.300 0.333 0.000 1.237 263 P CA -0.569 62.694 63.100 0.272 0.000 0.793 263 P CB 0.857 32.657 31.700 0.166 0.000 0.977 264 I N 0.754 121.466 120.570 0.236 0.000 2.533 264 I HA 0.331 nan 4.170 nan 0.000 0.290 264 I C -1.211 174.993 176.117 0.145 0.000 1.056 264 I CA -0.897 60.538 61.300 0.223 0.000 1.057 264 I CB 4.071 42.196 38.000 0.209 0.000 1.240 264 I HN 0.771 8.984 8.210 0.182 0.106 0.423 265 R N 6.218 126.822 120.500 0.173 0.000 2.429 265 R HA 0.222 nan 4.340 nan 0.000 0.302 265 R C 0.205 176.553 176.300 0.079 0.000 1.268 265 R CA -0.467 55.722 56.100 0.149 0.000 1.090 265 R CB -1.523 28.888 30.300 0.185 0.000 1.102 265 R HN 0.855 9.264 8.270 0.232 0.000 0.522 266 L N 5.053 126.275 121.223 -0.003 0.000 2.051 266 L HA -0.537 nan 4.340 nan 0.000 0.214 266 L C 1.421 178.278 176.870 -0.021 0.000 1.076 266 L CA 3.579 58.312 54.840 -0.177 0.000 0.758 266 L CB -0.597 41.139 42.059 -0.538 0.000 0.890 266 L HN -0.223 8.005 8.230 0.027 0.018 0.433 267 E N -1.677 118.638 120.200 0.191 0.000 2.136 267 E HA -0.424 nan 4.350 nan 0.000 0.202 267 E C 2.178 178.841 176.600 0.105 0.000 1.019 267 E CA 2.604 59.120 56.400 0.193 0.000 0.819 267 E CB -1.368 28.427 29.700 0.158 0.000 0.739 267 E HN 0.271 8.759 8.360 0.225 0.007 0.458 268 G N -0.590 108.261 108.800 0.085 0.000 2.411 268 G HA2 -0.171 nan 3.960 nan 0.000 0.213 268 G HA3 -0.171 nan 3.960 nan 0.000 0.213 268 G C 1.003 175.772 174.900 -0.218 0.000 1.166 268 G CA 1.134 46.338 45.100 0.172 0.000 0.802 268 G HN -0.485 7.844 8.290 0.103 0.023 0.533 269 L N 2.027 122.600 121.223 -1.084 0.000 2.013 269 L HA -0.433 nan 4.340 nan 0.000 0.212 269 L C 2.013 178.711 176.870 -0.287 0.000 1.073 269 L CA 2.669 56.785 54.840 -1.206 0.000 0.753 269 L CB 0.086 41.566 42.059 -0.967 0.000 0.890 269 L HN -0.676 6.964 8.230 -0.983 0.000 0.432 270 V N -2.702 117.119 119.914 -0.154 0.000 2.282 270 V HA -0.474 nan 4.120 nan 0.000 0.249 270 V C 1.795 177.913 176.094 0.041 0.000 1.057 270 V CA 3.430 65.737 62.300 0.011 0.000 1.032 270 V CB -0.876 31.017 31.823 0.117 0.000 0.645 270 V HN -0.368 7.696 8.190 -0.208 0.001 0.447 271 L N -3.730 117.523 121.223 0.050 0.000 1.973 271 L HA -0.223 nan 4.340 nan 0.000 0.208 271 L C 2.534 179.453 176.870 0.082 0.000 1.073 271 L CA 2.449 57.330 54.840 0.068 0.000 0.746 271 L CB 0.295 42.406 42.059 0.086 0.000 0.891 271 L HN -0.759 7.394 8.230 0.035 0.098 0.433 272 T N -5.501 109.157 114.554 0.175 0.000 3.139 272 T HA -0.247 nan 4.350 nan 0.000 0.267 272 T C 0.941 175.623 174.700 -0.030 0.000 1.164 272 T CA 2.669 64.869 62.100 0.167 0.000 1.075 272 T CB -0.694 68.447 68.868 0.454 0.000 0.904 272 T HN 0.058 8.430 8.240 0.220 0.000 0.540 273 H N -0.864 118.225 119.070 0.032 0.000 2.985 273 H HA 0.372 nan 4.556 nan 0.000 0.246 273 H C 0.239 175.497 175.328 -0.116 0.000 1.181 273 H CA -0.810 55.241 56.048 0.005 0.000 0.972 273 H CB 0.720 30.582 29.762 0.167 0.000 2.016 273 H HN -0.426 7.882 8.280 0.190 0.086 0.672 274 Q N 0.430 120.206 119.800 -0.041 0.000 2.182 274 Q HA -0.483 nan 4.340 nan 0.000 0.213 274 Q C 0.898 176.804 176.000 -0.157 0.000 1.000 274 Q CA 3.639 59.396 55.803 -0.076 0.000 0.889 274 Q CB -0.698 28.000 28.738 -0.067 0.000 0.932 274 Q HN -0.481 7.682 8.270 -0.023 0.093 0.415 275 Q N -3.976 115.636 119.800 -0.314 0.000 2.364 275 Q HA -0.154 nan 4.340 nan 0.000 0.209 275 Q C 1.139 176.926 176.000 -0.355 0.000 0.977 275 Q CA 2.182 57.743 55.803 -0.403 0.000 0.885 275 Q CB -0.424 27.949 28.738 -0.607 0.000 0.941 275 Q HN 0.006 8.044 8.270 -0.348 0.023 0.464 276 F N -1.814 118.024 119.950 -0.185 0.000 2.553 276 F HA 0.248 nan 4.527 nan 0.000 0.282 276 F C -0.008 175.523 175.800 -0.448 0.000 1.089 276 F CA -0.565 57.197 58.000 -0.397 0.000 1.411 276 F CB 1.661 40.250 39.000 -0.685 0.000 1.125 276 F HN 0.329 8.283 8.300 -0.290 0.171 0.610 277 S N 0.645 116.268 115.700 -0.127 0.000 2.655 277 S HA -0.016 nan 4.470 nan 0.000 0.265 277 S C -1.364 173.226 174.600 -0.016 0.000 1.240 277 S CA 0.381 58.537 58.200 -0.074 0.000 0.986 277 S CB 1.073 64.271 63.200 -0.003 0.000 0.985 277 S HN -0.307 7.960 8.310 -0.072 0.000 0.562 278 S N -1.093 114.624 115.700 0.029 0.000 2.548 278 S HA 0.214 nan 4.470 nan 0.000 0.278 278 S C -2.134 172.562 174.600 0.161 0.000 1.150 278 S CA 0.209 58.447 58.200 0.063 0.000 0.907 278 S CB 2.755 65.975 63.200 0.035 0.000 1.108 278 S HN -0.073 8.256 8.310 0.030 0.000 0.459 279 Y N 4.269 124.564 120.300 -0.009 0.000 2.278 279 Y HA 0.140 nan 4.550 nan 0.000 0.328 279 Y C -2.153 173.750 175.900 0.006 0.000 1.166 279 Y CA -0.659 57.440 58.100 -0.003 0.000 1.211 279 Y CB 0.772 39.220 38.460 -0.020 0.000 1.167 279 Y HN 0.189 8.560 8.280 0.152 0.000 0.434 280 E N 8.150 128.387 120.200 0.061 0.000 2.873 280 E HA 0.531 nan 4.350 nan 0.000 0.232 280 E C -1.599 174.968 176.600 -0.054 0.000 1.123 280 E CA -3.909 52.438 56.400 -0.089 0.000 0.809 280 E CB 0.325 30.025 29.700 -0.001 0.000 1.366 280 E HN 0.245 8.748 8.360 0.239 0.000 0.400 281 P HA -0.194 nan 4.420 nan 0.000 0.222 281 P C -0.445 176.840 177.300 -0.025 0.000 1.142 281 P CA 2.111 65.159 63.100 -0.086 0.000 0.788 281 P CB 0.234 31.739 31.700 -0.325 0.000 0.767 282 E N -2.835 117.338 120.200 -0.045 0.000 2.122 282 E HA -0.064 nan 4.350 nan 0.000 0.190 282 E C 0.561 177.180 176.600 0.031 0.000 0.977 282 E CA 1.023 57.416 56.400 -0.012 0.000 0.820 282 E CB -0.393 29.290 29.700 -0.028 0.000 0.770 282 E HN 0.182 8.431 8.360 -0.089 0.058 0.462 283 L N -1.232 120.026 121.223 0.058 0.000 2.095 283 L HA -0.119 nan 4.340 nan 0.000 0.204 283 L C -0.583 176.414 176.870 0.211 0.000 1.080 283 L CA 1.407 56.310 54.840 0.104 0.000 0.759 283 L CB 1.361 43.475 42.059 0.092 0.000 0.914 283 L HN -0.715 7.539 8.230 0.040 0.000 0.439 284 F N -2.695 117.283 119.950 0.046 0.000 2.650 284 F HA 0.310 nan 4.527 nan 0.000 0.310 284 F C -2.739 173.122 175.800 0.102 0.000 1.112 284 F CA -2.340 55.702 58.000 0.070 0.000 0.986 284 F CB 2.397 41.431 39.000 0.057 0.000 1.285 284 F HN -0.346 8.087 8.300 0.221 0.000 0.440 285 P HA 0.104 nan 4.420 nan 0.000 0.255 285 P C -2.028 175.118 177.300 -0.256 0.000 1.301 285 P CA -0.085 62.878 63.100 -0.228 0.000 0.817 285 P CB 0.568 32.125 31.700 -0.238 0.000 1.259 286 G N -2.889 105.751 108.800 -0.265 0.000 2.495 286 G HA2 0.299 nan 3.960 nan 0.000 0.318 286 G HA3 0.299 nan 3.960 nan 0.000 0.318 286 G C -1.767 172.983 174.900 -0.250 0.000 1.257 286 G CA -1.622 43.138 45.100 -0.566 0.000 0.962 286 G HN -0.837 7.492 8.290 0.184 0.072 0.483 287 L N 2.524 123.464 121.223 -0.472 0.000 2.369 287 L HA 0.175 nan 4.340 nan 0.000 0.279 287 L C -0.946 175.849 176.870 -0.124 0.000 1.108 287 L CA -0.346 54.299 54.840 -0.324 0.000 0.852 287 L CB 1.024 42.837 42.059 -0.410 0.000 1.169 287 L HN 0.673 8.541 8.230 -0.604 0.000 0.452 288 I N 8.943 129.497 120.570 -0.027 0.000 2.278 288 I HA -0.031 nan 4.170 nan 0.000 0.296 288 I C -1.213 174.935 176.117 0.052 0.000 1.121 288 I CA -0.300 61.001 61.300 0.002 0.000 1.267 288 I CB -1.021 36.970 38.000 -0.015 0.000 1.447 288 I HN 0.192 8.406 8.210 0.007 0.000 0.509 289 Y N 10.125 130.403 120.300 -0.037 0.000 2.595 289 Y HA 0.017 nan 4.550 nan 0.000 0.347 289 Y C -1.358 174.538 175.900 -0.007 0.000 1.025 289 Y CA -1.229 56.865 58.100 -0.010 0.000 1.295 289 Y CB 0.568 39.005 38.460 -0.039 0.000 1.147 289 Y HN 0.981 9.369 8.280 0.180 0.000 0.515 290 R N 9.217 129.677 120.500 -0.067 0.000 2.893 290 R HA 0.004 nan 4.340 nan 0.000 0.243 290 R C -0.864 175.387 176.300 -0.082 0.000 1.481 290 R CA -0.796 55.294 56.100 -0.016 0.000 1.250 290 R CB -1.093 29.197 30.300 -0.017 0.000 1.213 290 R HN 0.369 8.527 8.270 -0.185 0.000 0.609 291 M N 2.850 122.502 119.600 0.087 0.000 2.250 291 M HA -0.149 nan 4.480 nan 0.000 0.325 291 M C -0.748 175.492 176.300 -0.101 0.000 1.084 291 M CA 1.259 56.559 55.300 -0.001 0.000 1.161 291 M CB 0.758 33.437 32.600 0.131 0.000 1.481 291 M HN -0.551 7.874 8.290 0.225 0.000 0.449 292 I N 2.424 122.885 120.570 -0.183 0.000 3.039 292 I HA 0.013 nan 4.170 nan 0.000 0.270 292 I C -0.078 176.015 176.117 -0.040 0.000 1.150 292 I CA 1.042 62.291 61.300 -0.085 0.000 1.448 292 I CB 0.921 38.888 38.000 -0.055 0.000 1.197 292 I HN -0.078 7.947 8.210 -0.307 0.000 0.450 293 K N 0.262 120.636 120.400 -0.043 0.000 2.507 293 K HA 0.321 nan 4.320 nan 0.000 0.253 293 K C -2.452 174.145 176.600 -0.005 0.000 0.969 293 K CA -2.438 53.842 56.287 -0.011 0.000 0.908 293 K CB 1.668 34.169 32.500 0.001 0.000 1.127 293 K HN -0.359 7.845 8.250 -0.077 0.000 0.437 294 P HA 0.292 nan 4.420 nan 0.000 0.278 294 P C -1.671 175.628 177.300 -0.002 0.000 1.266 294 P CA -1.316 61.786 63.100 0.003 0.000 0.807 294 P CB 1.119 32.822 31.700 0.006 0.000 1.094 295 R N 0.900 121.398 120.500 -0.003 0.000 2.824 295 R HA -0.048 nan 4.340 nan 0.000 0.240 295 R C -1.182 175.119 176.300 0.001 0.000 1.548 295 R CA 0.401 56.499 56.100 -0.004 0.000 1.119 295 R CB -1.173 29.124 30.300 -0.004 0.000 1.189 295 R HN 0.349 8.617 8.270 -0.003 0.000 0.596 296 I N 5.022 125.598 120.570 0.011 0.000 2.499 296 I HA 0.090 nan 4.170 nan 0.000 0.288 296 I C -1.724 174.423 176.117 0.050 0.000 1.048 296 I CA -2.285 59.029 61.300 0.022 0.000 1.062 296 I CB 3.063 41.076 38.000 0.021 0.000 1.238 296 I HN 0.057 8.257 8.210 0.012 0.017 0.426 297 V N 7.520 127.461 119.914 0.045 0.000 2.432 297 V HA 0.323 nan 4.120 nan 0.000 0.275 297 V C -1.220 174.922 176.094 0.081 0.000 1.043 297 V CA -0.377 61.963 62.300 0.067 0.000 0.925 297 V CB 0.019 31.862 31.823 0.033 0.000 0.985 297 V HN -0.032 8.174 8.190 0.027 0.000 0.466 298 L N 6.870 128.167 121.223 0.124 0.000 2.329 298 L HA 0.656 nan 4.340 nan 0.000 0.279 298 L C -1.416 175.517 176.870 0.104 0.000 1.014 298 L CA -1.190 53.714 54.840 0.107 0.000 0.814 298 L CB 2.140 44.242 42.059 0.071 0.000 1.257 298 L HN 0.677 8.907 8.230 0.190 0.113 0.424 299 L N 3.128 124.425 121.223 0.123 0.000 2.255 299 L HA 0.530 nan 4.340 nan 0.000 0.289 299 L C -1.031 175.885 176.870 0.078 0.000 1.046 299 L CA -1.208 53.677 54.840 0.075 0.000 0.816 299 L CB -1.040 41.164 42.059 0.242 0.000 1.197 299 L HN 0.453 8.777 8.230 0.156 0.000 0.427 300 I N 3.970 124.470 120.570 -0.116 0.000 2.359 300 I HA 0.587 nan 4.170 nan 0.000 0.294 300 I C -1.240 174.728 176.117 -0.248 0.000 0.987 300 I CA -1.907 59.367 61.300 -0.044 0.000 1.225 300 I CB -0.118 37.828 38.000 -0.090 0.000 1.366 300 I HN 0.856 8.858 8.210 -0.169 0.106 0.466 301 F N 3.724 123.661 119.950 -0.021 0.000 2.556 301 F HA 0.502 nan 4.527 nan 0.000 0.327 301 F C 1.460 177.239 175.800 -0.035 0.000 1.059 301 F CA -1.345 56.631 58.000 -0.040 0.000 0.953 301 F CB 2.040 41.027 39.000 -0.022 0.000 1.227 301 F HN 0.167 8.746 8.300 0.464 0.000 0.478 302 V N 0.816 120.818 119.914 0.147 0.000 2.277 302 V HA -0.548 nan 4.120 nan 0.000 0.255 302 V C 1.543 177.710 176.094 0.122 0.000 1.074 302 V CA 4.137 66.501 62.300 0.107 0.000 1.058 302 V CB -1.617 30.268 31.823 0.102 0.000 0.656 302 V HN 0.889 9.167 8.190 0.147 0.000 0.449 303 S N -2.377 113.395 115.700 0.120 0.000 2.481 303 S HA -0.175 nan 4.470 nan 0.000 0.231 303 S C 1.166 175.807 174.600 0.068 0.000 0.996 303 S CA 1.553 59.805 58.200 0.086 0.000 0.942 303 S CB -0.040 63.187 63.200 0.046 0.000 0.768 303 S HN 0.037 8.415 8.310 0.141 0.017 0.520 304 G N -0.298 108.544 108.800 0.070 0.000 2.184 304 G HA2 -0.400 nan 3.960 nan 0.000 0.206 304 G HA3 -0.400 nan 3.960 nan 0.000 0.206 304 G C -1.229 173.675 174.900 0.007 0.000 0.995 304 G CA -0.272 44.818 45.100 -0.018 0.000 0.651 304 G HN 0.090 8.300 8.290 0.119 0.152 0.511 305 K N 1.943 122.368 120.400 0.043 0.000 2.350 305 K HA 0.477 nan 4.320 nan 0.000 0.279 305 K C -1.501 175.188 176.600 0.148 0.000 1.027 305 K CA 0.385 56.680 56.287 0.013 0.000 0.969 305 K CB 0.595 33.023 32.500 -0.119 0.000 0.954 305 K HN -0.922 7.309 8.250 0.056 0.053 0.474 306 V N 2.633 122.622 119.914 0.126 0.000 2.789 306 V HA 0.702 nan 4.120 nan 0.000 0.311 306 V C -1.592 174.586 176.094 0.141 0.000 1.073 306 V CA -1.080 61.341 62.300 0.202 0.000 0.921 306 V CB 3.427 35.397 31.823 0.244 0.000 1.009 306 V HN 0.332 8.552 8.190 0.049 0.000 0.426 307 V N 4.884 124.912 119.914 0.189 0.000 2.443 307 V HA 0.690 nan 4.120 nan 0.000 0.293 307 V C -1.191 174.964 176.094 0.102 0.000 1.021 307 V CA -1.132 61.242 62.300 0.123 0.000 0.848 307 V CB 1.446 33.372 31.823 0.173 0.000 0.998 307 V HN 0.151 8.496 8.190 0.259 0.000 0.424 308 L N 8.194 129.450 121.223 0.056 0.000 2.343 308 L HA 0.741 nan 4.340 nan 0.000 0.275 308 L C -1.319 175.565 176.870 0.023 0.000 1.056 308 L CA -0.571 54.298 54.840 0.048 0.000 0.804 308 L CB 1.457 43.539 42.059 0.038 0.000 1.203 308 L HN 0.819 8.955 8.230 0.025 0.109 0.440 309 T N 1.089 115.656 114.554 0.021 0.000 2.762 309 T HA 0.504 nan 4.350 nan 0.000 0.301 309 T C -0.877 173.822 174.700 -0.002 0.000 1.299 309 T CA -0.770 61.333 62.100 0.006 0.000 1.005 309 T CB 2.619 71.495 68.868 0.013 0.000 1.377 309 T HN 0.031 8.289 8.240 0.031 0.000 0.504 310 G N 1.770 110.564 108.800 -0.011 0.000 2.176 310 G HA2 -0.450 nan 3.960 nan 0.000 0.252 310 G HA3 -0.450 nan 3.960 nan 0.000 0.252 310 G C -1.799 173.088 174.900 -0.021 0.000 1.024 310 G CA 0.526 45.617 45.100 -0.015 0.000 0.755 310 G HN -0.014 8.376 8.290 -0.013 -0.108 0.507 311 A N -1.877 120.925 122.820 -0.030 0.000 2.306 311 A HA 0.194 nan 4.320 nan 0.000 0.314 311 A C -1.124 176.434 177.584 -0.043 0.000 1.164 311 A CA -0.992 51.020 52.037 -0.041 0.000 0.822 311 A CB 1.358 20.321 19.000 -0.062 0.000 1.130 311 A HN -0.780 7.327 8.150 -0.030 0.024 0.496 312 K N 0.898 121.274 120.400 -0.041 0.000 2.353 312 K HA 0.066 nan 4.320 nan 0.000 0.195 312 K C -1.689 174.889 176.600 -0.037 0.000 1.031 312 K CA 0.555 56.818 56.287 -0.040 0.000 1.079 312 K CB 0.949 33.427 32.500 -0.036 0.000 0.857 312 K HN -0.249 8.204 8.250 -0.038 -0.225 0.535 313 V N -2.637 117.247 119.914 -0.049 0.000 2.817 313 V HA 0.206 nan 4.120 nan 0.000 0.303 313 V C 0.141 176.168 176.094 -0.112 0.000 1.151 313 V CA -0.986 61.282 62.300 -0.054 0.000 0.929 313 V CB 3.106 34.911 31.823 -0.030 0.000 1.030 313 V HN -0.772 7.335 8.190 -0.055 0.050 0.427 314 R N 8.030 128.442 120.500 -0.147 0.000 2.178 314 R HA -0.465 nan 4.340 nan 0.000 0.257 314 R C 0.497 176.500 176.300 -0.495 0.000 1.163 314 R CA 3.900 59.803 56.100 -0.329 0.000 0.981 314 R CB -0.025 30.138 30.300 -0.229 0.000 0.878 314 R HN 0.606 8.821 8.270 -0.090 0.000 0.454 315 A N -2.806 119.892 122.820 -0.203 0.000 1.972 315 A HA -0.223 nan 4.320 nan 0.000 0.219 315 A C 2.212 179.761 177.584 -0.059 0.000 1.169 315 A CA 2.792 54.794 52.037 -0.058 0.000 0.635 315 A CB -1.109 17.920 19.000 0.048 0.000 0.810 315 A HN 0.238 8.305 8.150 -0.107 0.018 0.446 316 E N -1.343 118.806 120.200 -0.084 0.000 2.077 316 E HA -0.393 nan 4.350 nan 0.000 0.193 316 E C 2.248 178.818 176.600 -0.050 0.000 0.989 316 E CA 3.194 59.568 56.400 -0.044 0.000 0.800 316 E CB -0.370 29.305 29.700 -0.041 0.000 0.746 316 E HN 0.117 8.283 8.360 -0.102 0.133 0.452 317 I N 0.131 120.616 120.570 -0.141 0.000 2.179 317 I HA -0.466 nan 4.170 nan 0.000 0.242 317 I C 2.090 178.195 176.117 -0.020 0.000 1.088 317 I CA 4.071 65.298 61.300 -0.122 0.000 1.357 317 I CB -0.394 37.468 38.000 -0.231 0.000 1.051 317 I HN -0.818 7.271 8.210 -0.202 0.000 0.409 318 Y N -2.077 118.243 120.300 0.034 0.000 2.128 318 Y HA -0.520 nan 4.550 nan 0.000 0.284 318 Y C 2.482 178.435 175.900 0.089 0.000 1.154 318 Y CA 1.533 59.666 58.100 0.054 0.000 1.149 318 Y CB -1.519 36.958 38.460 0.029 0.000 0.976 318 Y HN -0.466 7.507 8.280 -0.512 0.000 0.505 319 E N -0.802 119.514 120.200 0.193 0.000 2.021 319 E HA -0.549 nan 4.350 nan 0.000 0.200 319 E C 2.276 178.944 176.600 0.113 0.000 1.015 319 E CA 3.055 59.532 56.400 0.127 0.000 0.824 319 E CB -0.147 29.599 29.700 0.077 0.000 0.762 319 E HN 0.170 8.517 8.360 0.156 0.106 0.454 320 A N -0.622 122.251 122.820 0.089 0.000 1.894 320 A HA -0.352 nan 4.320 nan 0.000 0.220 320 A C 1.881 179.531 177.584 0.111 0.000 1.237 320 A CA 3.134 55.214 52.037 0.072 0.000 0.660 320 A CB -0.831 18.206 19.000 0.061 0.000 0.835 320 A HN 0.353 8.440 8.150 0.070 0.105 0.461 321 F N -0.866 119.090 119.950 0.010 0.000 2.069 321 F HA -0.438 nan 4.527 nan 0.000 0.298 321 F C 1.726 177.550 175.800 0.041 0.000 1.113 321 F CA 3.527 61.536 58.000 0.014 0.000 1.214 321 F CB 0.148 39.163 39.000 0.024 0.000 0.978 321 F HN -0.047 8.438 8.300 0.309 0.000 0.474 322 E N -2.782 117.505 120.200 0.144 0.000 2.171 322 E HA -0.441 nan 4.350 nan 0.000 0.197 322 E C 1.914 178.501 176.600 -0.022 0.000 0.997 322 E CA 2.496 58.915 56.400 0.032 0.000 0.810 322 E CB -0.803 28.956 29.700 0.098 0.000 0.738 322 E HN -0.202 8.330 8.360 0.287 0.000 0.467 323 N N -2.024 116.663 118.700 -0.022 0.000 2.109 323 N HA -0.098 nan 4.740 nan 0.000 0.188 323 N C 1.901 177.342 175.510 -0.115 0.000 1.034 323 N CA 1.976 55.002 53.050 -0.040 0.000 0.846 323 N CB 0.463 38.935 38.487 -0.024 0.000 1.010 323 N HN -0.102 8.183 8.380 0.017 0.106 0.425 324 I N 0.611 121.055 120.570 -0.210 0.000 2.756 324 I HA -0.362 nan 4.170 nan 0.000 0.262 324 I C 0.741 176.679 176.117 -0.299 0.000 1.225 324 I CA 0.995 62.101 61.300 -0.324 0.000 1.472 324 I CB -0.094 37.664 38.000 -0.403 0.000 1.094 324 I HN -0.132 7.914 8.210 -0.172 0.062 0.454 325 Y N 1.929 121.920 120.300 -0.515 0.000 2.049 325 Y HA -0.284 nan 4.550 nan 0.000 0.277 325 Y C -1.615 174.175 175.900 -0.184 0.000 1.143 325 Y CA 5.801 63.601 58.100 -0.500 0.000 1.115 325 Y CB -2.840 35.241 38.460 -0.632 0.000 0.975 325 Y HN 0.387 8.424 8.280 -0.329 0.045 0.487 326 P HA -0.309 nan 4.420 nan 0.000 0.216 326 P C 1.731 178.928 177.300 -0.171 0.000 1.150 326 P CA 3.155 66.101 63.100 -0.257 0.000 0.843 326 P CB -0.752 30.899 31.700 -0.083 0.000 0.787 327 I N -2.337 118.172 120.570 -0.102 0.000 2.179 327 I HA -0.447 nan 4.170 nan 0.000 0.242 327 I C 2.829 178.975 176.117 0.048 0.000 1.088 327 I CA 3.351 64.646 61.300 -0.007 0.000 1.357 327 I CB -0.166 37.797 38.000 -0.062 0.000 1.051 327 I HN -0.758 7.373 8.210 -0.114 0.010 0.409 328 L N -0.501 120.697 121.223 -0.042 0.000 2.017 328 L HA -0.403 nan 4.340 nan 0.000 0.208 328 L C 1.917 178.898 176.870 0.184 0.000 1.073 328 L CA 3.074 57.966 54.840 0.085 0.000 0.745 328 L CB -0.529 41.539 42.059 0.016 0.000 0.894 328 L HN 0.159 8.228 8.230 -0.144 0.074 0.432 329 K N -0.904 119.500 120.400 0.007 0.000 2.360 329 K HA -0.319 nan 4.320 nan 0.000 0.201 329 K C 1.844 178.306 176.600 -0.230 0.000 1.046 329 K CA 2.887 59.112 56.287 -0.103 0.000 0.940 329 K CB -0.227 32.052 32.500 -0.367 0.000 0.748 329 K HN 0.585 8.604 8.250 -0.203 0.109 0.465 330 G N -4.436 104.274 108.800 -0.151 0.000 3.042 330 G HA2 0.050 nan 3.960 nan 0.000 0.212 330 G HA3 0.050 nan 3.960 nan 0.000 0.212 330 G C -0.307 174.312 174.900 -0.469 0.000 1.166 330 G CA 0.205 45.140 45.100 -0.275 0.000 0.767 330 G HN -0.657 7.417 8.290 -0.073 0.172 0.546 331 F N -1.302 118.610 119.950 -0.063 0.000 2.835 331 F HA 0.290 nan 4.527 nan 0.000 0.342 331 F C -1.240 174.543 175.800 -0.028 0.000 1.202 331 F CA -2.381 55.605 58.000 -0.023 0.000 1.240 331 F CB 1.050 40.056 39.000 0.009 0.000 1.005 331 F HN -0.250 7.928 8.300 0.088 0.175 0.507 332 R N 1.131 121.595 120.500 -0.060 0.000 2.480 332 R HA -0.225 nan 4.340 nan 0.000 0.303 332 R C -0.621 175.672 176.300 -0.011 0.000 0.985 332 R CA 0.377 56.394 56.100 -0.138 0.000 1.051 332 R CB -0.213 29.844 30.300 -0.406 0.000 0.935 332 R HN -0.357 7.737 8.270 -0.182 0.067 0.410 333 K N 6.054 126.496 120.400 0.070 0.000 2.453 333 K HA -0.178 nan 4.320 nan 0.000 0.280 333 K C -0.104 176.512 176.600 0.027 0.000 1.045 333 K CA 0.962 57.294 56.287 0.075 0.000 1.059 333 K CB 0.504 33.064 32.500 0.099 0.000 0.901 333 K HN 0.143 8.319 8.250 0.123 0.147 0.475 334 T N 0.000 114.567 114.554 0.022 0.000 3.816 334 T HA 0.000 nan 4.350 nan 0.000 0.228 334 T CA 0.000 62.102 62.100 0.003 0.000 1.349 334 T CB 0.000 68.877 68.868 0.016 0.000 0.612 334 T HN 0.000 8.264 8.240 0.040 0.000 0.658