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 1a0h_1_D DATA FIRST_RESID 164 DATA SEQUENCE SPLLETcVPD RGREYRGRLA VTTHGSRcLA WSSEQAKALS KDQDFNPAVP DATA SEQUENCE LAENFcRNPD GDEEGAWcYV ADQPGDFEYc DLNYcEEPVD GDLGDRLGED DATA SEQUENCE PDAAIEGRTS EDHFQPFFNE KTFGAGEADC GLRPLFEKKQ VQDQTEKELF DATA SEQUENCE ESYIEGR 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 164 S HA 0.000 nan 4.470 nan 0.000 0.327 164 S C 0.000 174.598 174.600 -0.004 0.000 1.055 164 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 164 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 165 P HA 0.016 nan 4.420 nan 0.000 0.215 165 P C 1.558 178.856 177.300 -0.003 0.000 1.157 165 P CA 0.877 63.975 63.100 -0.003 0.000 0.859 165 P CB -0.227 31.472 31.700 -0.002 0.000 0.786 166 L N -2.310 118.910 121.223 -0.004 0.000 2.610 166 L HA 0.163 4.503 4.340 0.000 0.000 0.232 166 L C 1.313 178.179 176.870 -0.006 0.000 1.149 166 L CA -0.081 54.756 54.840 -0.005 0.000 0.872 166 L CB -2.215 39.842 42.059 -0.004 0.000 0.992 166 L HN -0.074 nan 8.230 nan 0.000 0.447 167 L N 1.602 122.821 121.223 -0.006 0.000 2.453 167 L HA -0.045 4.295 4.340 0.000 0.000 0.283 167 L C 0.906 177.772 176.870 -0.007 0.000 1.284 167 L CA 0.599 55.435 54.840 -0.007 0.000 0.822 167 L CB 0.159 42.213 42.059 -0.009 0.000 1.081 167 L HN 0.219 nan 8.230 nan 0.000 0.562 168 E N 0.993 121.188 120.200 -0.007 0.000 2.418 168 E HA 0.022 4.372 4.350 0.000 0.000 0.261 168 E C 0.332 176.931 176.600 -0.002 0.000 1.070 168 E CA 0.070 56.468 56.400 -0.004 0.000 0.931 168 E CB -0.224 29.479 29.700 0.004 0.000 0.954 168 E HN 0.690 nan 8.360 nan 0.000 0.439 169 T N 0.280 114.835 114.554 0.001 0.000 2.718 169 T HA -0.076 4.274 4.350 0.000 0.000 0.377 169 T C 0.409 175.113 174.700 0.006 0.000 1.072 169 T CA -0.221 61.881 62.100 0.004 0.000 1.065 169 T CB 0.316 69.187 68.868 0.005 0.000 1.194 169 T HN 0.628 nan 8.240 nan 0.000 0.517 170 c N 1.104 119.710 118.600 0.010 0.000 2.595 170 c HA 0.568 5.138 4.570 0.000 0.000 0.384 170 c C -0.174 173.931 174.090 0.026 0.000 1.289 170 c CA -0.737 55.600 56.329 0.012 0.000 2.372 170 c CB -0.342 42.179 42.510 0.020 0.000 2.593 170 c HN 0.571 nan 8.230 nan 0.000 0.639 171 V N 6.959 126.886 119.914 0.022 0.000 2.293 171 V HA 0.361 4.482 4.120 0.000 0.000 0.275 171 V C -1.696 174.474 176.094 0.127 0.000 1.021 171 V CA -0.890 61.443 62.300 0.054 0.000 0.815 171 V CB 0.829 32.594 31.823 -0.096 0.000 1.025 171 V HN 0.822 nan 8.190 nan 0.000 0.448 172 P HA 0.323 nan 4.420 nan 0.000 0.312 172 P C -0.148 177.210 177.300 0.096 0.000 1.308 172 P CA -0.177 62.977 63.100 0.091 0.000 0.743 172 P CB 0.654 32.389 31.700 0.059 0.000 1.364 173 D N -2.183 118.249 120.400 0.054 0.000 2.782 173 D HA -0.213 4.427 4.640 0.000 0.000 0.230 173 D C 0.450 176.765 176.300 0.026 0.000 1.165 173 D CA 1.354 55.375 54.000 0.034 0.000 0.664 173 D CB -1.337 39.486 40.800 0.038 0.000 1.056 173 D HN 0.490 nan 8.370 nan 0.000 0.423 174 R N -1.560 118.948 120.500 0.013 0.000 3.627 174 R HA -0.214 4.126 4.340 0.000 0.000 0.281 174 R C 1.132 177.444 176.300 0.020 0.000 1.140 174 R CA 1.808 57.834 56.100 -0.124 0.000 0.761 174 R CB -1.595 28.570 30.300 -0.224 0.000 1.181 174 R HN 0.837 nan 8.270 nan 0.000 0.472 175 G N -1.515 107.433 108.800 0.247 0.000 2.148 175 G HA2 -0.409 3.551 3.960 0.000 0.000 0.254 175 G HA3 -0.409 3.551 3.960 0.000 0.000 0.254 175 G C 0.939 175.947 174.900 0.179 0.000 0.981 175 G CA 0.569 45.837 45.100 0.280 0.000 0.670 175 G HN 0.519 nan 8.290 nan 0.000 0.528 176 R N 0.717 121.280 120.500 0.106 0.000 2.096 176 R HA -0.085 4.255 4.340 0.000 0.000 0.229 176 R C 1.754 178.086 176.300 0.054 0.000 1.134 176 R CA 1.741 57.876 56.100 0.059 0.000 0.917 176 R CB -0.278 30.041 30.300 0.032 0.000 0.832 176 R HN 0.615 nan 8.270 nan 0.000 0.430 177 E N 0.833 121.069 120.200 0.059 0.000 2.364 177 E HA -0.051 4.299 4.350 0.000 0.000 0.270 177 E C -1.154 175.486 176.600 0.066 0.000 1.398 177 E CA -0.248 56.171 56.400 0.031 0.000 1.721 177 E CB -0.203 29.503 29.700 0.010 0.000 1.525 177 E HN 0.344 nan 8.360 nan 0.000 0.446 178 Y N 1.490 121.774 120.300 -0.027 0.000 2.341 178 Y HA 0.335 4.885 4.550 0.000 0.000 0.340 178 Y C -0.338 175.531 175.900 -0.051 0.000 0.997 178 Y CA -1.085 56.999 58.100 -0.027 0.000 1.149 178 Y CB 1.044 39.506 38.460 0.003 0.000 1.171 178 Y HN 0.100 nan 8.280 nan 0.000 0.494 179 R N 5.492 125.623 120.500 -0.616 0.000 2.587 179 R HA 0.456 4.796 4.340 0.000 0.000 0.283 179 R C -0.694 175.125 176.300 -0.802 0.000 1.472 179 R CA -0.238 55.521 56.100 -0.568 0.000 1.578 179 R CB -0.081 30.045 30.300 -0.291 0.000 1.130 179 R HN 0.977 nan 8.270 nan 0.000 0.602 180 G N 0.754 108.768 108.800 -1.310 0.000 3.016 180 G HA2 0.375 4.335 3.960 0.000 0.000 0.270 180 G HA3 0.375 4.335 3.960 0.000 0.000 0.270 180 G C -0.289 174.301 174.900 -0.517 0.000 1.352 180 G CA -0.714 43.879 45.100 -0.844 0.000 1.060 180 G HN 0.478 nan 8.290 nan 0.000 0.538 181 R N -0.657 119.595 120.500 -0.414 0.000 2.727 181 R HA 0.191 4.531 4.340 0.000 0.000 0.410 181 R C -0.638 175.615 176.300 -0.077 0.000 1.101 181 R CA -0.466 55.154 56.100 -0.801 0.000 1.045 181 R CB 0.620 30.193 30.300 -1.212 0.000 1.380 181 R HN 0.228 nan 8.270 nan 0.000 0.587 182 L N 1.297 122.634 121.223 0.189 0.000 2.315 182 L HA 0.293 4.634 4.340 0.000 0.000 0.283 182 L C 0.530 177.600 176.870 0.334 0.000 1.089 182 L CA 0.229 55.209 54.840 0.233 0.000 0.833 182 L CB 1.016 43.177 42.059 0.170 0.000 1.170 182 L HN 0.213 nan 8.230 nan 0.000 0.442 183 A N 5.784 128.786 122.820 0.303 0.000 2.988 183 A HA 0.581 4.901 4.320 0.000 0.000 0.288 183 A C -0.321 177.345 177.584 0.137 0.000 1.385 183 A CA -0.261 51.915 52.037 0.231 0.000 1.001 183 A CB -0.638 18.475 19.000 0.189 0.000 1.071 183 A HN 0.490 nan 8.150 nan 0.000 0.608 184 V N -1.089 118.901 119.914 0.127 0.000 3.160 184 V HA 0.709 4.829 4.120 0.000 0.000 0.310 184 V C 0.176 176.315 176.094 0.075 0.000 1.181 184 V CA -0.381 61.971 62.300 0.086 0.000 1.047 184 V CB 1.967 33.833 31.823 0.072 0.000 1.068 184 V HN 0.487 nan 8.190 nan 0.000 0.441 185 T N -3.130 111.453 114.554 0.048 0.000 2.942 185 T HA 0.337 4.687 4.350 0.000 0.000 0.289 185 T C 0.748 175.452 174.700 0.007 0.000 1.044 185 T CA 0.007 62.116 62.100 0.016 0.000 1.023 185 T CB 1.601 70.445 68.868 -0.041 0.000 1.123 185 T HN 0.557 nan 8.240 nan 0.000 0.512 186 T N -0.158 114.378 114.554 -0.030 0.000 2.881 186 T HA -0.093 4.257 4.350 0.000 0.000 0.270 186 T C 1.180 175.919 174.700 0.065 0.000 1.068 186 T CA 1.411 63.513 62.100 0.004 0.000 1.131 186 T CB -0.676 68.195 68.868 0.005 0.000 0.871 186 T HN 0.738 nan 8.240 nan 0.000 0.479 187 H N -0.511 118.557 119.070 -0.003 0.000 2.543 187 H HA 0.305 4.861 4.556 0.000 0.000 0.269 187 H C 1.596 176.922 175.328 -0.003 0.000 1.005 187 H CA -0.150 55.890 56.048 -0.013 0.000 1.146 187 H CB 0.043 29.783 29.762 -0.037 0.000 1.353 187 H HN 0.429 nan 8.280 nan 0.000 0.595 188 G N 1.681 110.544 108.800 0.106 0.000 2.198 188 G HA2 -0.315 3.645 3.960 0.000 0.000 0.257 188 G HA3 -0.315 3.645 3.960 0.000 0.000 0.257 188 G C 0.312 175.248 174.900 0.060 0.000 1.042 188 G CA 0.437 45.579 45.100 0.070 0.000 0.791 188 G HN 0.529 nan 8.290 nan 0.000 0.502 189 S N -0.832 114.904 115.700 0.059 0.000 2.766 189 S HA 0.863 5.333 4.470 0.000 0.000 0.307 189 S C 1.392 176.017 174.600 0.042 0.000 1.121 189 S CA -0.004 58.224 58.200 0.048 0.000 0.980 189 S CB 1.838 65.067 63.200 0.048 0.000 1.159 189 S HN 0.860 nan 8.310 nan 0.000 0.546 190 R N 0.153 120.675 120.500 0.037 0.000 2.150 190 R HA 0.255 4.595 4.340 0.000 0.000 0.086 190 R C -0.071 176.250 176.300 0.034 0.000 0.484 190 R CA 0.029 56.149 56.100 0.034 0.000 1.925 190 R CB -1.408 28.906 30.300 0.024 0.000 0.464 190 R HN 0.867 nan 8.270 nan 0.000 0.707 191 c N -0.727 117.884 118.600 0.019 0.000 3.252 191 c HA 0.252 4.822 4.570 0.000 0.000 0.447 191 c C -1.312 172.756 174.090 -0.038 0.000 0.926 191 c CA -0.890 55.441 56.329 0.004 0.000 1.211 191 c CB 0.300 42.828 42.510 0.031 0.000 1.616 191 c HN 0.537 nan 8.230 nan 0.000 0.626 192 L N 4.565 125.754 121.223 -0.056 0.000 2.417 192 L HA 0.560 4.900 4.340 0.000 0.000 0.268 192 L C 1.198 177.969 176.870 -0.165 0.000 1.158 192 L CA 0.587 55.374 54.840 -0.089 0.000 0.819 192 L CB 0.649 42.671 42.059 -0.061 0.000 1.112 192 L HN 0.878 nan 8.230 nan 0.000 0.458 193 A N 2.716 125.474 122.820 -0.103 0.000 2.491 193 A HA 0.062 4.382 4.320 0.000 0.000 0.261 193 A C 0.598 178.181 177.584 -0.002 0.000 1.101 193 A CA -0.234 51.774 52.037 -0.049 0.000 0.772 193 A CB -0.467 18.516 19.000 -0.028 0.000 1.043 193 A HN 0.818 nan 8.150 nan 0.000 0.501 194 W N 2.075 123.361 121.300 -0.022 0.000 2.336 194 W HA -0.212 4.448 4.660 0.000 0.000 0.277 194 W C 1.758 178.271 176.519 -0.010 0.000 1.211 194 W CA 1.677 59.029 57.345 0.012 0.000 1.187 194 W CB -0.121 29.355 29.460 0.025 0.000 1.132 194 W HN 0.787 nan 8.180 nan 0.000 0.562 195 S N -1.393 114.418 115.700 0.185 0.000 2.601 195 S HA 0.229 4.699 4.470 0.000 0.000 0.244 195 S C 0.612 175.232 174.600 0.034 0.000 1.001 195 S CA -0.206 58.055 58.200 0.101 0.000 0.984 195 S CB -0.623 62.628 63.200 0.084 0.000 0.842 195 S HN 0.059 nan 8.310 nan 0.000 0.474 196 S N 1.281 116.980 115.700 -0.001 0.000 2.634 196 S HA 0.345 4.815 4.470 0.000 0.000 0.261 196 S C 0.966 175.539 174.600 -0.044 0.000 1.271 196 S CA -0.414 57.769 58.200 -0.029 0.000 0.985 196 S CB 0.600 63.769 63.200 -0.051 0.000 0.968 196 S HN 0.175 nan 8.310 nan 0.000 0.568 197 E N 1.039 121.215 120.200 -0.040 0.000 2.021 197 E HA -0.176 4.174 4.350 0.000 0.000 0.200 197 E C 2.238 178.797 176.600 -0.068 0.000 1.015 197 E CA 1.925 58.301 56.400 -0.040 0.000 0.824 197 E CB -0.700 28.982 29.700 -0.030 0.000 0.762 197 E HN 0.689 nan 8.360 nan 0.000 0.454 198 Q N 0.605 120.357 119.800 -0.080 0.000 1.967 198 Q HA -0.157 4.183 4.340 0.000 0.000 0.210 198 Q C 2.227 178.100 176.000 -0.213 0.000 1.005 198 Q CA 2.166 57.903 55.803 -0.110 0.000 0.862 198 Q CB -0.987 27.697 28.738 -0.091 0.000 0.939 198 Q HN 0.380 nan 8.270 nan 0.000 0.417 199 A N 0.088 122.722 122.820 -0.311 0.000 2.125 199 A HA -0.193 4.127 4.320 0.000 0.000 0.219 199 A C 1.990 179.377 177.584 -0.328 0.000 1.156 199 A CA 1.718 53.396 52.037 -0.598 0.000 0.671 199 A CB -0.415 18.212 19.000 -0.621 0.000 0.794 199 A HN 0.204 nan 8.150 nan 0.000 0.459 200 K N -0.030 120.282 120.400 -0.146 0.000 2.155 200 K HA 0.130 4.450 4.320 0.000 0.000 0.203 200 K C 1.930 178.492 176.600 -0.064 0.000 1.052 200 K CA 1.276 57.532 56.287 -0.052 0.000 0.948 200 K CB -0.355 32.132 32.500 -0.022 0.000 0.728 200 K HN 0.338 nan 8.250 nan 0.000 0.448 201 A N 0.525 123.291 122.820 -0.090 0.000 1.835 201 A HA -0.047 4.273 4.320 0.000 0.000 0.213 201 A C 1.822 179.367 177.584 -0.065 0.000 1.210 201 A CA 1.015 53.012 52.037 -0.065 0.000 0.605 201 A CB -0.721 18.248 19.000 -0.053 0.000 0.860 201 A HN 0.217 nan 8.150 nan 0.000 0.447 202 L N 1.259 122.431 121.223 -0.085 0.000 2.137 202 L HA -0.219 4.121 4.340 0.000 0.000 0.213 202 L C 2.820 179.708 176.870 0.029 0.000 1.085 202 L CA 2.560 57.399 54.840 -0.002 0.000 0.760 202 L CB -1.662 40.455 42.059 0.097 0.000 0.893 202 L HN 0.647 nan 8.230 nan 0.000 0.434 203 S N -1.365 114.329 115.700 -0.011 0.000 2.395 203 S HA -0.125 4.345 4.470 0.000 0.000 0.225 203 S C 1.281 175.760 174.600 -0.202 0.000 1.027 203 S CA 0.061 58.189 58.200 -0.121 0.000 0.965 203 S CB -0.254 62.908 63.200 -0.063 0.000 0.812 203 S HN 0.299 nan 8.310 nan 0.000 0.482 204 K N 1.923 122.258 120.400 -0.108 0.000 2.163 204 K HA -0.039 4.281 4.320 0.000 0.000 0.267 204 K C -0.699 175.862 176.600 -0.066 0.000 1.098 204 K CA 0.673 56.911 56.287 -0.081 0.000 1.062 204 K CB -0.253 32.221 32.500 -0.043 0.000 1.033 204 K HN 0.215 nan 8.250 nan 0.000 0.396 205 D N 0.997 121.347 120.400 -0.083 0.000 4.435 205 D HA -0.100 4.540 4.640 0.000 0.000 0.099 205 D C 0.159 176.423 176.300 -0.059 0.000 0.396 205 D CA 0.366 54.336 54.000 -0.049 0.000 0.574 205 D CB -0.301 40.484 40.800 -0.023 0.000 1.641 205 D HN 0.583 nan 8.370 nan 0.000 0.018 206 Q N -0.052 119.675 119.800 -0.123 0.000 3.050 206 Q HA 0.368 4.708 4.340 0.000 0.000 0.259 206 Q C -0.291 175.667 176.000 -0.070 0.000 1.161 206 Q CA -0.060 55.678 55.803 -0.108 0.000 0.334 206 Q CB 0.799 29.430 28.738 -0.177 0.000 5.720 206 Q HN -0.030 nan 8.270 nan 0.000 0.324 207 D N -0.390 119.983 120.400 -0.047 0.000 3.361 207 D HA 0.146 4.786 4.640 0.000 0.000 0.246 207 D C -1.587 174.880 176.300 0.279 0.000 1.395 207 D CA -0.101 53.945 54.000 0.076 0.000 0.839 207 D CB 0.041 40.894 40.800 0.089 0.000 1.469 207 D HN 0.121 nan 8.370 nan 0.000 0.636 208 F N 2.184 122.183 119.950 0.081 0.000 2.434 208 F HA 0.234 4.761 4.527 0.000 0.000 0.358 208 F C 1.280 177.096 175.800 0.026 0.000 1.136 208 F CA -0.992 57.048 58.000 0.066 0.000 1.157 208 F CB -0.225 38.816 39.000 0.068 0.000 1.167 208 F HN 0.219 nan 8.300 nan 0.000 0.539 209 N N 4.554 123.373 118.700 0.198 0.000 2.445 209 N HA 0.344 5.085 4.740 0.000 0.000 0.264 209 N C -2.152 173.369 175.510 0.019 0.000 1.227 209 N CA -0.981 52.121 53.050 0.087 0.000 0.963 209 N CB 1.303 39.826 38.487 0.060 0.000 1.188 209 N HN 0.118 nan 8.380 nan 0.000 0.491 210 P HA 0.099 nan 4.420 nan 0.000 0.201 210 P C 0.343 177.598 177.300 -0.075 0.000 1.038 210 P CA 1.844 64.917 63.100 -0.044 0.000 0.756 210 P CB -0.146 31.538 31.700 -0.027 0.000 0.626 211 A N -3.324 119.463 122.820 -0.054 0.000 2.125 211 A HA -0.158 4.162 4.320 0.000 0.000 0.226 211 A C 0.491 178.036 177.584 -0.065 0.000 0.600 211 A CA 1.448 53.454 52.037 -0.052 0.000 1.189 211 A CB -2.437 16.532 19.000 -0.052 0.000 1.399 211 A HN 0.424 nan 8.150 nan 0.000 0.704 212 V N -4.231 115.623 119.914 -0.099 0.000 3.242 212 V HA 0.759 4.879 4.120 0.000 0.000 0.298 212 V C -2.831 173.173 176.094 -0.151 0.000 1.352 212 V CA -1.291 60.942 62.300 -0.112 0.000 1.052 212 V CB 1.380 33.134 31.823 -0.115 0.000 1.101 212 V HN 0.754 nan 8.190 nan 0.000 0.446 213 P HA 0.324 nan 4.420 nan 0.000 0.274 213 P C 0.282 177.432 177.300 -0.249 0.000 1.246 213 P CA -0.267 62.742 63.100 -0.151 0.000 0.795 213 P CB 1.417 33.060 31.700 -0.096 0.000 1.006 214 L N 0.321 121.372 121.223 -0.286 0.000 2.645 214 L HA 0.103 4.443 4.340 0.000 0.000 0.234 214 L C 0.812 177.475 176.870 -0.346 0.000 1.165 214 L CA -0.284 54.242 54.840 -0.523 0.000 0.944 214 L CB -0.881 40.880 42.059 -0.496 0.000 1.149 214 L HN 0.496 nan 8.230 nan 0.000 0.446 215 A N 1.035 123.781 122.820 -0.123 0.000 2.290 215 A HA -0.239 4.081 4.320 0.000 0.000 0.313 215 A C 1.147 178.765 177.584 0.057 0.000 0.837 215 A CA 1.146 53.219 52.037 0.060 0.000 1.319 215 A CB -0.379 18.742 19.000 0.202 0.000 0.671 215 A HN 0.739 nan 8.150 nan 0.000 0.303 216 E N 1.255 121.440 120.200 -0.024 0.000 3.534 216 E HA -0.339 4.011 4.350 0.000 0.000 0.444 216 E C 0.830 177.370 176.600 -0.100 0.000 1.628 216 E CA 2.681 58.968 56.400 -0.188 0.000 1.458 216 E CB -0.363 29.037 29.700 -0.500 0.000 1.419 216 E HN 1.202 nan 8.360 nan 0.000 0.418 217 N N 0.532 118.958 118.700 -0.457 0.000 2.541 217 N HA 0.158 4.898 4.740 0.000 0.000 0.297 217 N C -1.145 174.312 175.510 -0.087 0.000 1.503 217 N CA -0.141 52.833 53.050 -0.128 0.000 0.919 217 N CB -0.075 38.306 38.487 -0.176 0.000 1.305 217 N HN 0.032 nan 8.380 nan 0.000 0.501 218 F N 0.669 120.823 119.950 0.340 0.000 2.375 218 F HA 0.335 4.862 4.527 0.000 0.000 0.333 218 F C 1.176 177.207 175.800 0.386 0.000 1.104 218 F CA -1.538 56.620 58.000 0.263 0.000 1.149 218 F CB 0.638 39.718 39.000 0.132 0.000 1.190 218 F HN 0.002 nan 8.300 nan 0.000 0.533 219 c N 4.803 123.710 118.600 0.512 0.000 2.590 219 c HA 0.277 4.847 4.570 0.000 0.000 0.411 219 c C 0.543 174.865 174.090 0.387 0.000 1.420 219 c CA -0.348 56.221 56.329 0.401 0.000 1.643 219 c CB -1.362 41.318 42.510 0.284 0.000 2.528 219 c HN 0.524 nan 8.230 nan 0.000 0.606 220 R N 2.562 123.190 120.500 0.213 0.000 2.808 220 R HA 0.356 4.696 4.340 0.000 0.000 0.272 220 R C -0.764 175.404 176.300 -0.221 0.000 0.995 220 R CA -0.756 55.312 56.100 -0.053 0.000 0.917 220 R CB 1.191 31.180 30.300 -0.519 0.000 1.217 220 R HN 0.640 nan 8.270 nan 0.000 0.471 221 N N 2.822 121.418 118.700 -0.173 0.000 2.936 221 N HA 0.212 4.952 4.740 0.000 0.000 0.243 221 N C -1.841 173.502 175.510 -0.279 0.000 1.149 221 N CA -1.944 51.014 53.050 -0.153 0.000 0.914 221 N CB 0.842 39.354 38.487 0.042 0.000 1.179 221 N HN 0.225 nan 8.380 nan 0.000 0.502 222 P HA 0.051 nan 4.420 nan 0.000 0.241 222 P C -0.078 176.899 177.300 -0.539 0.000 1.191 222 P CA 0.711 63.313 63.100 -0.829 0.000 0.771 222 P CB 0.460 31.139 31.700 -1.701 0.000 0.929 223 D N -1.859 118.479 120.400 -0.103 0.000 2.441 223 D HA 0.099 4.739 4.640 0.000 0.000 0.210 223 D C 1.239 177.646 176.300 0.178 0.000 1.102 223 D CA 0.324 54.472 54.000 0.246 0.000 0.840 223 D CB -0.499 40.627 40.800 0.544 0.000 0.990 223 D HN 0.147 nan 8.370 nan 0.000 0.505 224 G N 1.736 110.603 108.800 0.111 0.000 2.182 224 G HA2 -0.287 3.673 3.960 0.000 0.000 0.248 224 G HA3 -0.287 3.673 3.960 0.000 0.000 0.248 224 G C -0.369 174.599 174.900 0.114 0.000 1.042 224 G CA 0.155 45.307 45.100 0.085 0.000 0.775 224 G HN 0.530 nan 8.290 nan 0.000 0.501 225 D N 0.427 120.948 120.400 0.202 0.000 2.412 225 D HA 0.334 4.974 4.640 0.000 0.000 0.257 225 D C 0.898 177.239 176.300 0.069 0.000 1.217 225 D CA 0.038 54.157 54.000 0.199 0.000 0.897 225 D CB 0.542 41.586 40.800 0.406 0.000 1.132 225 D HN 0.155 nan 8.370 nan 0.000 0.493 226 E N 4.157 124.357 120.200 -0.000 0.000 2.392 226 E HA 0.047 4.397 4.350 0.000 0.000 0.307 226 E C 0.067 176.563 176.600 -0.173 0.000 1.505 226 E CA 0.108 56.461 56.400 -0.077 0.000 1.716 226 E CB 0.374 30.042 29.700 -0.053 0.000 1.450 226 E HN 0.555 nan 8.360 nan 0.000 0.484 227 E N -0.004 120.034 120.200 -0.270 0.000 2.794 227 E HA 0.192 4.542 4.350 0.000 0.000 0.203 227 E C 0.414 176.647 176.600 -0.612 0.000 0.953 227 E CA 0.155 56.273 56.400 -0.471 0.000 1.284 227 E CB 0.645 29.992 29.700 -0.589 0.000 1.077 227 E HN 0.383 nan 8.360 nan 0.000 0.508 228 G N 0.908 109.456 108.800 -0.421 0.000 2.342 228 G HA2 0.123 4.083 3.960 0.000 0.000 0.220 228 G HA3 0.123 4.083 3.960 0.000 0.000 0.220 228 G C -0.898 174.137 174.900 0.224 0.000 1.243 228 G CA -0.300 44.643 45.100 -0.262 0.000 1.083 228 G HN 0.381 nan 8.290 nan 0.000 0.500 229 A N -0.463 122.603 122.820 0.409 0.000 2.322 229 A HA 1.007 5.327 4.320 0.000 0.000 0.327 229 A C -0.238 177.683 177.584 0.561 0.000 1.134 229 A CA 0.376 52.616 52.037 0.337 0.000 0.831 229 A CB 1.075 20.171 19.000 0.160 0.000 1.288 229 A HN 2.173 nan 8.150 nan 0.000 0.472 230 W N -1.435 120.096 121.300 0.385 0.000 2.895 230 W HA 0.589 5.249 4.660 0.000 0.000 0.377 230 W C -1.660 174.976 176.519 0.195 0.000 1.191 230 W CA -0.927 56.593 57.345 0.292 0.000 1.179 230 W CB 0.290 29.937 29.460 0.311 0.000 1.469 230 W HN 0.737 nan 8.180 nan 0.000 0.577 231 c N -0.009 118.813 118.600 0.370 0.000 2.871 231 c HA 0.762 5.332 4.570 0.000 0.000 0.351 231 c C -0.888 173.269 174.090 0.112 0.000 1.338 231 c CA -0.264 56.108 56.329 0.071 0.000 1.686 231 c CB 1.398 43.942 42.510 0.057 0.000 2.135 231 c HN 0.522 nan 8.230 nan 0.000 0.476 232 Y N -0.302 119.987 120.300 -0.019 0.000 2.377 232 Y HA 0.441 4.991 4.550 0.000 0.000 0.339 232 Y C 0.724 176.618 175.900 -0.010 0.000 1.011 232 Y CA -0.158 57.968 58.100 0.042 0.000 1.093 232 Y CB 1.479 39.894 38.460 -0.075 0.000 1.201 232 Y HN 0.316 nan 8.280 nan 0.000 0.455 233 V N 1.850 121.854 119.914 0.151 0.000 3.643 233 V HA 0.434 4.554 4.120 0.000 0.000 0.280 233 V C 0.598 176.735 176.094 0.072 0.000 1.351 233 V CA 1.101 63.446 62.300 0.076 0.000 1.073 233 V CB -0.089 31.754 31.823 0.033 0.000 0.863 233 V HN 0.889 nan 8.190 nan 0.000 0.436 234 A N 0.486 123.369 122.820 0.106 0.000 4.812 234 A HA 0.409 4.729 4.320 0.000 0.000 0.246 234 A C -0.121 177.510 177.584 0.078 0.000 0.986 234 A CA 0.472 52.551 52.037 0.071 0.000 0.616 234 A CB -0.069 18.963 19.000 0.055 0.000 1.826 234 A HN 0.169 nan 8.150 nan 0.000 0.887 235 D N -1.025 119.407 120.400 0.054 0.000 2.457 235 D HA 0.090 4.730 4.640 0.000 0.000 0.254 235 D C -0.027 176.303 176.300 0.049 0.000 1.097 235 D CA 0.022 54.042 54.000 0.033 0.000 0.870 235 D CB -0.002 40.802 40.800 0.006 0.000 1.253 235 D HN 0.315 nan 8.370 nan 0.000 0.500 236 Q N 1.719 121.552 119.800 0.054 0.000 2.471 236 Q HA 0.277 4.617 4.340 0.000 0.000 0.223 236 Q C -2.148 173.897 176.000 0.074 0.000 1.045 236 Q CA -1.358 54.475 55.803 0.049 0.000 0.956 236 Q CB 0.275 29.035 28.738 0.037 0.000 1.249 236 Q HN 0.171 nan 8.270 nan 0.000 0.549 237 P HA 0.019 nan 4.420 nan 0.000 0.271 237 P C 0.371 177.720 177.300 0.081 0.000 1.216 237 P CA 0.718 63.856 63.100 0.063 0.000 0.771 237 P CB 0.521 32.243 31.700 0.036 0.000 0.864 238 G N 2.730 111.605 108.800 0.125 0.000 2.205 238 G HA2 -0.209 3.751 3.960 0.000 0.000 0.261 238 G HA3 -0.209 3.751 3.960 0.000 0.000 0.261 238 G C 0.319 175.316 174.900 0.161 0.000 0.980 238 G CA -0.090 45.122 45.100 0.187 0.000 0.632 238 G HN 0.529 nan 8.290 nan 0.000 0.533 239 D N 0.800 121.290 120.400 0.149 0.000 3.008 239 D HA 0.402 5.043 4.640 0.000 0.000 0.242 239 D C 0.433 176.812 176.300 0.130 0.000 1.222 239 D CA 0.354 54.414 54.000 0.100 0.000 0.883 239 D CB -0.733 40.126 40.800 0.099 0.000 1.110 239 D HN 0.545 nan 8.370 nan 0.000 0.455 240 F N -1.193 118.643 119.950 -0.190 0.000 2.577 240 F HA 0.668 5.195 4.527 0.000 0.000 0.318 240 F C -0.561 175.022 175.800 -0.361 0.000 1.065 240 F CA -1.163 56.647 58.000 -0.317 0.000 0.929 240 F CB 1.530 40.128 39.000 -0.670 0.000 1.237 240 F HN -0.299 nan 8.300 nan 0.000 0.468 241 E N 1.363 121.263 120.200 -0.501 0.000 2.340 241 E HA 0.289 4.639 4.350 0.000 0.000 0.273 241 E C -1.773 174.612 176.600 -0.359 0.000 0.891 241 E CA -0.985 55.002 56.400 -0.689 0.000 0.757 241 E CB 2.323 31.758 29.700 -0.442 0.000 1.231 241 E HN 0.557 nan 8.360 nan 0.000 0.439 242 Y N 0.236 120.445 120.300 -0.153 0.000 2.314 242 Y HA 0.136 4.686 4.550 0.000 0.000 0.334 242 Y C 0.527 176.470 175.900 0.072 0.000 1.266 242 Y CA -0.691 57.471 58.100 0.104 0.000 1.391 242 Y CB 0.592 39.090 38.460 0.063 0.000 1.306 242 Y HN 0.461 nan 8.280 nan 0.000 0.558 243 c N 1.141 119.941 118.600 0.333 0.000 2.365 243 c HA 0.202 4.772 4.570 0.000 0.000 0.349 243 c C 0.449 174.608 174.090 0.116 0.000 1.191 243 c CA -0.997 55.430 56.329 0.164 0.000 2.114 243 c CB 0.896 43.479 42.510 0.122 0.000 2.367 243 c HN 0.752 nan 8.230 nan 0.000 0.530 244 D N 1.262 121.682 120.400 0.033 0.000 2.619 244 D HA 0.180 4.820 4.640 0.000 0.000 0.224 244 D C 0.809 177.011 176.300 -0.164 0.000 1.133 244 D CA -0.207 53.788 54.000 -0.009 0.000 1.017 244 D CB -0.060 40.745 40.800 0.009 0.000 1.077 244 D HN 0.351 nan 8.370 nan 0.000 0.503 245 L N 2.359 123.338 121.223 -0.406 0.000 2.456 245 L HA 0.059 4.399 4.340 0.000 0.000 0.224 245 L C 0.641 177.121 176.870 -0.649 0.000 1.148 245 L CA 0.572 54.980 54.840 -0.721 0.000 0.825 245 L CB -1.446 39.846 42.059 -1.278 0.000 0.937 245 L HN 0.556 nan 8.230 nan 0.000 0.450 246 N N -1.638 116.788 118.700 -0.457 0.000 2.725 246 N HA -0.260 4.480 4.740 0.000 0.000 0.256 246 N C -0.589 174.796 175.510 -0.209 0.000 1.087 246 N CA 0.176 53.096 53.050 -0.216 0.000 0.690 246 N CB -1.332 37.068 38.487 -0.144 0.000 0.891 246 N HN 0.278 nan 8.380 nan 0.000 0.553 247 Y N -0.156 120.114 120.300 -0.050 0.000 2.330 247 Y HA 0.125 4.675 4.550 0.000 0.000 0.341 247 Y C 2.130 178.014 175.900 -0.026 0.000 1.278 247 Y CA -0.404 57.669 58.100 -0.045 0.000 1.453 247 Y CB 0.221 38.649 38.460 -0.054 0.000 1.342 247 Y HN 0.287 nan 8.280 nan 0.000 0.590 248 c N -0.233 118.458 118.600 0.153 0.000 5.072 248 c HA -0.070 4.500 4.570 0.000 0.000 0.295 248 c C 1.124 175.249 174.090 0.057 0.000 1.225 248 c CA 0.514 56.889 56.329 0.078 0.000 1.872 248 c CB -0.555 41.993 42.510 0.063 0.000 2.025 248 c HN 0.719 nan 8.230 nan 0.000 0.406 249 E N 0.558 120.783 120.200 0.041 0.000 2.239 249 E HA 0.293 4.643 4.350 0.000 0.000 0.261 249 E C -0.788 175.814 176.600 0.003 0.000 1.016 249 E CA -0.151 56.261 56.400 0.019 0.000 0.882 249 E CB 0.800 30.507 29.700 0.011 0.000 1.190 249 E HN 0.378 nan 8.360 nan 0.000 0.415 250 E N 2.666 122.863 120.200 -0.004 0.000 2.415 250 E HA 0.070 4.420 4.350 0.000 0.000 0.260 250 E C -1.962 174.618 176.600 -0.034 0.000 1.016 250 E CA -0.850 55.539 56.400 -0.018 0.000 0.924 250 E CB -0.039 29.653 29.700 -0.013 0.000 0.961 250 E HN 0.135 nan 8.360 nan 0.000 0.459 251 P HA -0.091 nan 4.420 nan 0.000 0.265 251 P C -0.447 176.823 177.300 -0.050 0.000 1.187 251 P CA -0.024 63.032 63.100 -0.073 0.000 0.766 251 P CB 0.481 32.115 31.700 -0.111 0.000 0.820 252 V N 3.048 122.936 119.914 -0.044 0.000 2.715 252 V HA -0.002 4.118 4.120 0.000 0.000 0.299 252 V C 0.455 176.531 176.094 -0.030 0.000 1.054 252 V CA 0.444 62.726 62.300 -0.031 0.000 1.077 252 V CB 0.054 31.862 31.823 -0.025 0.000 0.972 252 V HN 0.524 nan 8.190 nan 0.000 0.484 253 D N 2.952 123.338 120.400 -0.022 0.000 2.460 253 D HA 0.425 5.066 4.640 0.000 0.000 0.268 253 D C 0.570 176.862 176.300 -0.013 0.000 1.153 253 D CA -0.150 53.838 54.000 -0.019 0.000 0.929 253 D CB 0.912 41.701 40.800 -0.017 0.000 1.015 253 D HN 0.775 nan 8.370 nan 0.000 0.502 254 G N 1.196 109.989 108.800 -0.013 0.000 2.272 254 G HA2 -0.003 3.957 3.960 0.000 0.000 0.247 254 G HA3 -0.003 3.957 3.960 0.000 0.000 0.247 254 G C -0.025 174.872 174.900 -0.006 0.000 1.272 254 G CA -0.418 44.677 45.100 -0.009 0.000 0.921 254 G HN 0.291 nan 8.290 nan 0.000 0.495 255 D N 3.135 123.533 120.400 -0.004 0.000 2.380 255 D HA 0.102 4.742 4.640 0.000 0.000 0.270 255 D C 1.529 177.830 176.300 0.001 0.000 1.363 255 D CA -0.076 53.923 54.000 -0.001 0.000 1.057 255 D CB 0.364 41.165 40.800 0.001 0.000 1.096 255 D HN 0.238 nan 8.370 nan 0.000 0.524 256 L N 1.705 122.929 121.223 0.001 0.000 4.565 256 L HA -0.334 4.006 4.340 0.000 0.000 0.053 256 L C 1.900 178.771 176.870 0.001 0.000 3.654 256 L CA 2.481 57.322 54.840 0.003 0.000 1.224 256 L CB -1.610 40.454 42.059 0.007 0.000 3.186 256 L HN 0.545 nan 8.230 nan 0.000 0.916 257 G N -0.936 107.865 108.800 0.001 0.000 2.848 257 G HA2 -0.091 3.869 3.960 0.000 0.000 0.208 257 G HA3 -0.091 3.869 3.960 0.000 0.000 0.208 257 G C 0.757 175.654 174.900 -0.005 0.000 1.152 257 G CA 0.836 45.934 45.100 -0.003 0.000 0.789 257 G HN 0.698 nan 8.290 nan 0.000 0.531 258 D N 0.122 120.520 120.400 -0.004 0.000 2.389 258 D HA -0.032 4.609 4.640 0.000 0.000 0.221 258 D C 1.801 178.097 176.300 -0.007 0.000 0.974 258 D CA 0.579 54.576 54.000 -0.005 0.000 0.923 258 D CB 0.191 40.988 40.800 -0.004 0.000 0.892 258 D HN 0.087 nan 8.370 nan 0.000 0.518 259 R N 0.542 121.038 120.500 -0.007 0.000 2.791 259 R HA 0.177 4.517 4.340 0.000 0.000 0.357 259 R C 1.273 177.568 176.300 -0.009 0.000 1.173 259 R CA -0.157 55.938 56.100 -0.007 0.000 1.060 259 R CB -0.480 29.817 30.300 -0.006 0.000 1.406 259 R HN 0.255 nan 8.270 nan 0.000 0.580 260 L N -0.666 120.550 121.223 -0.011 0.000 2.796 260 L HA -0.354 3.986 4.340 0.000 0.000 0.233 260 L C 0.996 177.853 176.870 -0.022 0.000 2.625 260 L CA 1.911 56.741 54.840 -0.017 0.000 0.742 260 L CB -2.032 40.017 42.059 -0.016 0.000 1.936 260 L HN 0.436 nan 8.230 nan 0.000 0.388 261 G N 0.453 109.241 108.800 -0.020 0.000 2.929 261 G HA2 -0.001 3.959 3.960 0.000 0.000 0.335 261 G HA3 -0.001 3.959 3.960 0.000 0.000 0.335 261 G C -0.508 174.367 174.900 -0.041 0.000 1.054 261 G CA -0.035 45.050 45.100 -0.025 0.000 1.067 261 G HN 0.597 nan 8.290 nan 0.000 0.472 262 E N 1.894 122.074 120.200 -0.035 0.000 1.858 262 E HA 0.188 4.538 4.350 0.000 0.000 0.278 262 E C 0.341 176.902 176.600 -0.065 0.000 1.172 262 E CA -0.074 56.300 56.400 -0.045 0.000 1.127 262 E CB 0.326 30.010 29.700 -0.027 0.000 1.084 262 E HN 0.447 nan 8.360 nan 0.000 0.455 263 D N 3.649 123.987 120.400 -0.103 0.000 2.338 263 D HA 0.048 4.688 4.640 0.000 0.000 0.255 263 D C -1.774 174.395 176.300 -0.218 0.000 1.237 263 D CA -1.108 52.800 54.000 -0.153 0.000 0.883 263 D CB 1.059 41.747 40.800 -0.186 0.000 1.087 263 D HN 0.220 nan 8.370 nan 0.000 0.485 264 P HA 0.233 nan 4.420 nan 0.000 0.206 264 P C -0.643 176.629 177.300 -0.046 0.000 1.854 264 P CA -0.322 62.711 63.100 -0.112 0.000 0.969 264 P CB 0.717 32.317 31.700 -0.167 0.000 1.843 265 D N -1.047 119.358 120.400 0.008 0.000 2.614 265 D HA -0.201 4.439 4.640 0.000 0.000 0.182 265 D C 0.393 176.696 176.300 0.005 0.000 1.067 265 D CA 2.204 56.207 54.000 0.003 0.000 1.053 265 D CB -1.598 39.199 40.800 -0.006 0.000 1.117 265 D HN 0.518 nan 8.370 nan 0.000 0.438 266 A N -0.276 122.544 122.820 0.000 0.000 2.343 266 A HA 0.781 5.101 4.320 0.000 0.000 0.316 266 A C 0.266 177.853 177.584 0.005 0.000 1.104 266 A CA 0.030 52.067 52.037 0.001 0.000 0.768 266 A CB 1.567 20.562 19.000 -0.007 0.000 1.213 266 A HN 0.728 nan 8.150 nan 0.000 0.456 267 A N 2.903 125.727 122.820 0.007 0.000 2.615 267 A HA 0.361 4.681 4.320 0.000 0.000 0.240 267 A C 0.722 178.310 177.584 0.006 0.000 1.003 267 A CA 0.676 52.718 52.037 0.008 0.000 0.778 267 A CB -0.826 18.177 19.000 0.006 0.000 0.907 267 A HN 1.790 nan 8.150 nan 0.000 0.507 268 I N 0.232 120.808 120.570 0.010 0.000 9.095 268 I HA -0.207 3.963 4.170 0.000 0.000 0.126 268 I C 0.804 176.927 176.117 0.009 0.000 1.859 268 I CA 0.852 62.157 61.300 0.009 0.000 2.052 268 I CB -1.122 36.879 38.000 0.002 0.000 3.938 268 I HN 1.018 nan 8.210 nan 0.000 0.174 269 E N 3.226 123.433 120.200 0.012 0.000 2.115 269 E HA 0.373 4.723 4.350 0.000 0.000 0.213 269 E C 1.484 178.077 176.600 -0.012 0.000 0.936 269 E CA 1.276 57.678 56.400 0.003 0.000 0.947 269 E CB -0.385 29.329 29.700 0.024 0.000 1.169 269 E HN 0.959 nan 8.360 nan 0.000 0.497 270 G N 1.483 110.278 108.800 -0.009 0.000 4.608 270 G HA2 -0.462 3.499 3.960 0.000 0.000 0.352 270 G HA3 -0.462 3.499 3.960 0.000 0.000 0.352 270 G C 0.198 175.085 174.900 -0.021 0.000 1.395 270 G CA 1.194 46.286 45.100 -0.013 0.000 1.148 270 G HN 0.355 nan 8.290 nan 0.000 0.804 271 R N 1.233 121.719 120.500 -0.025 0.000 3.641 271 R HA 0.520 4.860 4.340 0.000 0.000 0.189 271 R C -0.190 176.084 176.300 -0.044 0.000 1.706 271 R CA 0.802 56.883 56.100 -0.031 0.000 1.311 271 R CB -0.235 30.049 30.300 -0.028 0.000 1.330 271 R HN 0.367 nan 8.270 nan 0.000 0.727 272 T N 0.436 114.961 114.554 -0.048 0.000 2.937 272 T HA 0.424 4.774 4.350 0.000 0.000 0.297 272 T C -1.293 173.367 174.700 -0.068 0.000 0.991 272 T CA -0.492 61.566 62.100 -0.070 0.000 0.990 272 T CB 1.217 70.040 68.868 -0.075 0.000 0.991 272 T HN 0.410 nan 8.240 nan 0.000 0.440 273 S N 4.039 119.692 115.700 -0.079 0.000 2.584 273 S HA 0.571 5.041 4.470 0.000 0.000 0.280 273 S C -1.223 173.327 174.600 -0.084 0.000 1.162 273 S CA -1.027 57.128 58.200 -0.075 0.000 0.951 273 S CB 1.724 64.888 63.200 -0.060 0.000 1.108 273 S HN 0.901 nan 8.310 nan 0.000 0.464 274 E N 1.888 122.033 120.200 -0.092 0.000 2.433 274 E HA 0.446 4.796 4.350 0.000 0.000 0.264 274 E C 0.296 176.826 176.600 -0.116 0.000 0.960 274 E CA -0.563 55.785 56.400 -0.085 0.000 0.866 274 E CB 0.156 29.812 29.700 -0.074 0.000 1.615 274 E HN 0.398 nan 8.360 nan 0.000 0.442 275 D N -0.215 120.129 120.400 -0.093 0.000 2.173 275 D HA -0.202 4.438 4.640 0.000 0.000 0.205 275 D C 0.862 176.914 176.300 -0.414 0.000 1.002 275 D CA 2.640 56.534 54.000 -0.177 0.000 0.881 275 D CB -0.086 40.717 40.800 0.004 0.000 1.062 275 D HN 0.568 nan 8.370 nan 0.000 0.459 276 H N -3.456 115.668 119.070 0.090 0.000 3.726 276 H HA 0.227 4.783 4.556 0.000 0.000 0.262 276 H C -0.078 175.365 175.328 0.191 0.000 1.181 276 H CA -0.321 55.793 56.048 0.110 0.000 1.143 276 H CB 0.758 30.582 29.762 0.104 0.000 1.627 276 H HN 0.124 nan 8.280 nan 0.000 0.750 277 F N 0.893 120.904 119.950 0.102 0.000 2.083 277 F HA 0.365 4.892 4.527 0.000 0.000 0.225 277 F C -0.584 175.248 175.800 0.053 0.000 1.146 277 F CA 0.687 58.739 58.000 0.087 0.000 1.267 277 F CB 0.879 39.934 39.000 0.091 0.000 1.684 277 F HN -0.047 nan 8.300 nan 0.000 0.436 278 Q N 1.093 120.971 119.800 0.130 0.000 1.903 278 Q HA -0.029 4.311 4.340 0.000 0.000 0.262 278 Q C -2.742 173.245 176.000 -0.023 0.000 0.648 278 Q CA -0.198 55.563 55.803 -0.071 0.000 0.390 278 Q CB -0.674 27.906 28.738 -0.263 0.000 0.481 278 Q HN 0.144 nan 8.270 nan 0.000 0.319 279 P HA 0.027 nan 4.420 nan 0.000 0.266 279 P C -0.286 176.980 177.300 -0.056 0.000 1.419 279 P CA 0.266 63.453 63.100 0.145 0.000 1.112 279 P CB -0.386 31.408 31.700 0.156 0.000 1.438 280 F N 2.321 122.154 119.950 -0.195 0.000 2.818 280 F HA 0.142 4.669 4.527 0.000 0.000 0.303 280 F C 0.696 175.993 175.800 -0.838 0.000 1.250 280 F CA 0.613 58.328 58.000 -0.474 0.000 1.409 280 F CB -0.510 38.127 39.000 -0.605 0.000 1.183 280 F HN 0.193 nan 8.300 nan 0.000 0.534 281 F N -0.259 119.620 119.950 -0.120 0.000 2.993 281 F HA 0.075 4.602 4.527 0.000 0.000 0.338 281 F C 1.128 176.922 175.800 -0.010 0.000 1.199 281 F CA -0.361 57.509 58.000 -0.217 0.000 1.069 281 F CB -0.392 38.036 39.000 -0.953 0.000 1.294 281 F HN 0.131 nan 8.300 nan 0.000 0.513 282 N N 0.873 119.654 118.700 0.136 0.000 2.885 282 N HA -0.376 4.364 4.740 0.000 0.000 0.215 282 N C 0.861 176.464 175.510 0.156 0.000 0.893 282 N CA 2.288 55.416 53.050 0.129 0.000 1.147 282 N CB -0.795 37.769 38.487 0.129 0.000 0.967 282 N HN 0.399 nan 8.380 nan 0.000 0.601 283 E N -0.574 119.770 120.200 0.241 0.000 4.666 283 E HA -0.307 4.043 4.350 0.000 0.000 0.159 283 E C 1.101 177.797 176.600 0.160 0.000 1.083 283 E CA 2.432 58.956 56.400 0.207 0.000 2.496 283 E CB -1.726 28.053 29.700 0.133 0.000 1.689 283 E HN 0.605 nan 8.360 nan 0.000 0.531 284 K N 0.997 121.474 120.400 0.128 0.000 1.978 284 K HA -0.074 4.247 4.320 0.000 0.000 0.214 284 K C 2.062 178.720 176.600 0.096 0.000 1.049 284 K CA 3.638 59.980 56.287 0.093 0.000 0.939 284 K CB -1.097 31.449 32.500 0.076 0.000 0.721 284 K HN 0.403 nan 8.250 nan 0.000 0.441 285 T N -1.708 112.923 114.554 0.129 0.000 2.937 285 T HA -0.002 4.348 4.350 0.000 0.000 0.260 285 T C 1.913 176.699 174.700 0.143 0.000 1.051 285 T CA 0.785 62.958 62.100 0.121 0.000 1.141 285 T CB -0.585 68.364 68.868 0.134 0.000 0.879 285 T HN 0.192 nan 8.240 nan 0.000 0.459 286 F N 2.886 122.869 119.950 0.056 0.000 2.259 286 F HA 0.344 4.871 4.527 0.000 0.000 0.298 286 F C 1.464 177.254 175.800 -0.018 0.000 1.088 286 F CA 0.817 58.818 58.000 0.000 0.000 1.358 286 F CB -0.573 38.460 39.000 0.055 0.000 1.040 286 F HN 0.585 nan 8.300 nan 0.000 0.505 287 G N -0.112 108.716 108.800 0.046 0.000 2.587 287 G HA2 0.131 4.091 3.960 0.000 0.000 0.212 287 G HA3 0.131 4.091 3.960 0.000 0.000 0.212 287 G C -0.565 174.347 174.900 0.021 0.000 1.327 287 G CA -0.564 44.513 45.100 -0.039 0.000 0.898 287 G HN 0.810 nan 8.290 nan 0.000 0.551 288 A N -0.648 122.159 122.820 -0.021 0.000 2.322 288 A HA 0.908 5.228 4.320 0.000 0.000 0.269 288 A C 1.616 179.208 177.584 0.014 0.000 1.094 288 A CA 1.914 53.960 52.037 0.016 0.000 0.807 288 A CB 0.701 19.701 19.000 -0.001 0.000 1.047 288 A HN 2.932 nan 8.150 nan 0.000 0.487 289 G N 0.407 109.242 108.800 0.059 0.000 3.038 289 G HA2 -0.245 3.715 3.960 0.000 0.000 0.197 289 G HA3 -0.245 3.715 3.960 0.000 0.000 0.197 289 G C 1.126 176.084 174.900 0.096 0.000 1.925 289 G CA 0.982 46.117 45.100 0.058 0.000 1.405 289 G HN 0.993 nan 8.290 nan 0.000 0.524 290 E N 1.137 121.473 120.200 0.227 0.000 2.257 290 E HA -0.336 4.014 4.350 0.000 0.000 0.229 290 E C 2.612 179.230 176.600 0.030 0.000 1.089 290 E CA 3.487 60.041 56.400 0.256 0.000 0.947 290 E CB -0.570 29.383 29.700 0.420 0.000 0.808 290 E HN 1.247 nan 8.360 nan 0.000 0.471 291 A N 1.312 124.154 122.820 0.036 0.000 1.869 291 A HA -0.265 4.055 4.320 0.000 0.000 0.218 291 A C 1.806 179.260 177.584 -0.217 0.000 1.203 291 A CA 2.372 54.373 52.037 -0.062 0.000 0.638 291 A CB -0.745 18.264 19.000 0.016 0.000 0.831 291 A HN 0.664 nan 8.150 nan 0.000 0.450 292 D N -0.474 119.850 120.400 -0.127 0.000 2.395 292 D HA 0.102 4.742 4.640 0.000 0.000 0.226 292 D C 0.798 177.019 176.300 -0.132 0.000 1.146 292 D CA 0.223 54.148 54.000 -0.125 0.000 0.830 292 D CB -1.726 39.043 40.800 -0.052 0.000 0.958 292 D HN 0.578 nan 8.370 nan 0.000 0.501 293 C N -1.586 117.600 119.300 -0.190 0.000 2.705 293 C HA 0.650 5.110 4.460 0.000 0.000 0.382 293 C C 2.057 176.979 174.990 -0.112 0.000 1.322 293 C CA 0.393 59.347 59.018 -0.107 0.000 2.290 293 C CB 0.099 27.811 27.740 -0.047 0.000 2.650 293 C HN 0.623 nan 8.230 nan 0.000 0.695 294 G N 1.136 109.928 108.800 -0.013 0.000 2.196 294 G HA2 -0.230 3.730 3.960 0.000 0.000 0.268 294 G HA3 -0.230 3.730 3.960 0.000 0.000 0.268 294 G C -0.173 174.737 174.900 0.016 0.000 0.975 294 G CA 0.674 45.786 45.100 0.020 0.000 0.648 294 G HN 1.004 nan 8.290 nan 0.000 0.538 295 L N 1.342 122.566 121.223 0.000 0.000 2.295 295 L HA 0.427 4.767 4.340 0.000 0.000 0.281 295 L C 0.757 177.656 176.870 0.049 0.000 1.018 295 L CA -1.052 53.803 54.840 0.025 0.000 0.841 295 L CB 1.163 43.226 42.059 0.006 0.000 1.218 295 L HN 0.275 nan 8.230 nan 0.000 0.424 296 R N 2.764 123.316 120.500 0.086 0.000 2.351 296 R HA 0.219 4.559 4.340 0.000 0.000 0.318 296 R C -2.029 174.368 176.300 0.161 0.000 1.055 296 R CA -1.544 54.636 56.100 0.134 0.000 0.968 296 R CB 0.046 30.451 30.300 0.174 0.000 0.974 296 R HN 0.259 nan 8.270 nan 0.000 0.439 297 P HA -0.235 nan 4.420 nan 0.000 0.219 297 P C 0.421 177.746 177.300 0.042 0.000 1.161 297 P CA 1.466 64.603 63.100 0.062 0.000 0.909 297 P CB 0.132 31.861 31.700 0.048 0.000 0.793 298 L N -4.226 117.034 121.223 0.062 0.000 2.629 298 L HA 0.179 4.519 4.340 0.000 0.000 0.230 298 L C 1.022 177.588 176.870 -0.507 0.000 1.151 298 L CA 0.999 55.730 54.840 -0.182 0.000 0.924 298 L CB -0.802 41.104 42.059 -0.256 0.000 1.137 298 L HN -0.063 nan 8.230 nan 0.000 0.457 299 F N -1.182 118.776 119.950 0.012 0.000 1.981 299 F HA 0.182 4.709 4.527 0.000 0.000 0.215 299 F C 2.004 177.819 175.800 0.025 0.000 1.260 299 F CA -0.347 57.665 58.000 0.020 0.000 1.284 299 F CB -0.267 38.746 39.000 0.022 0.000 1.898 299 F HN -0.249 nan 8.300 nan 0.000 0.175 300 E N 1.013 121.364 120.200 0.252 0.000 2.118 300 E HA -0.144 4.206 4.350 0.000 0.000 0.195 300 E C 1.717 178.370 176.600 0.088 0.000 0.992 300 E CA 1.250 57.738 56.400 0.147 0.000 0.804 300 E CB -0.172 29.604 29.700 0.127 0.000 0.741 300 E HN 0.154 nan 8.360 nan 0.000 0.458 301 K N 0.472 120.917 120.400 0.076 0.000 2.217 301 K HA -0.068 4.252 4.320 0.000 0.000 0.202 301 K C 1.643 178.257 176.600 0.023 0.000 1.051 301 K CA 0.731 57.042 56.287 0.040 0.000 0.952 301 K CB 0.079 32.598 32.500 0.033 0.000 0.736 301 K HN 0.055 nan 8.250 nan 0.000 0.453 302 K N 1.141 121.553 120.400 0.019 0.000 2.437 302 K HA -0.001 4.319 4.320 0.000 0.000 0.205 302 K C -0.178 176.422 176.600 -0.000 0.000 1.026 302 K CA 0.085 56.364 56.287 -0.013 0.000 1.153 302 K CB 0.364 32.824 32.500 -0.067 0.000 0.863 302 K HN -0.070 nan 8.250 nan 0.000 0.502 303 Q N -0.037 119.783 119.800 0.032 0.000 2.405 303 Q HA -0.193 4.147 4.340 0.000 0.000 0.265 303 Q C -0.489 175.541 176.000 0.051 0.000 1.096 303 Q CA 0.987 56.817 55.803 0.045 0.000 0.982 303 Q CB -1.979 26.776 28.738 0.028 0.000 1.426 303 Q HN 0.294 nan 8.270 nan 0.000 0.527 304 V N 0.581 120.527 119.914 0.052 0.000 2.427 304 V HA 0.241 4.361 4.120 0.000 0.000 0.286 304 V C 0.356 176.568 176.094 0.196 0.000 1.034 304 V CA -0.386 61.944 62.300 0.051 0.000 0.893 304 V CB 1.798 33.568 31.823 -0.088 0.000 0.982 304 V HN 0.240 nan 8.190 nan 0.000 0.452 305 Q N 3.320 123.235 119.800 0.192 0.000 2.299 305 Q HA 0.235 4.575 4.340 0.000 0.000 0.246 305 Q C -0.682 175.516 176.000 0.330 0.000 0.935 305 Q CA -0.296 55.658 55.803 0.252 0.000 0.887 305 Q CB 1.342 30.183 28.738 0.172 0.000 1.223 305 Q HN 0.899 nan 8.270 nan 0.000 0.439 306 D N 0.808 121.345 120.400 0.227 0.000 2.345 306 D HA -0.059 4.581 4.640 0.000 0.000 0.247 306 D C 0.829 177.161 176.300 0.054 0.000 1.108 306 D CA 0.205 54.237 54.000 0.055 0.000 0.894 306 D CB 1.064 41.715 40.800 -0.249 0.000 1.203 306 D HN 0.409 nan 8.370 nan 0.000 0.430 307 Q N 1.311 121.145 119.800 0.056 0.000 2.217 307 Q HA -0.183 4.157 4.340 0.000 0.000 0.209 307 Q C 1.364 177.362 176.000 -0.003 0.000 0.988 307 Q CA 2.508 58.333 55.803 0.036 0.000 0.878 307 Q CB 0.023 28.779 28.738 0.031 0.000 0.909 307 Q HN 0.706 nan 8.270 nan 0.000 0.424 308 T N -4.315 110.211 114.554 -0.047 0.000 3.040 308 T HA 0.206 4.556 4.350 0.000 0.000 0.266 308 T C 1.170 175.796 174.700 -0.123 0.000 1.005 308 T CA 0.159 62.216 62.100 -0.071 0.000 0.906 308 T CB 0.130 68.946 68.868 -0.086 0.000 1.082 308 T HN 0.276 nan 8.240 nan 0.000 0.531 309 E N 1.767 121.882 120.200 -0.142 0.000 2.147 309 E HA -0.282 4.068 4.350 0.000 0.000 0.199 309 E C 2.003 178.433 176.600 -0.284 0.000 1.005 309 E CA 1.376 57.612 56.400 -0.274 0.000 0.810 309 E CB -0.066 29.559 29.700 -0.124 0.000 0.736 309 E HN 0.464 nan 8.360 nan 0.000 0.460 310 K N 0.624 121.031 120.400 0.010 0.000 2.026 310 K HA -0.198 4.122 4.320 0.000 0.000 0.208 310 K C 2.126 178.757 176.600 0.053 0.000 1.048 310 K CA 1.695 58.076 56.287 0.156 0.000 0.929 310 K CB -0.072 32.493 32.500 0.108 0.000 0.713 310 K HN 0.125 nan 8.250 nan 0.000 0.439 311 E N 0.051 120.226 120.200 -0.043 0.000 2.110 311 E HA -0.195 4.155 4.350 0.000 0.000 0.193 311 E C 1.731 178.243 176.600 -0.147 0.000 0.988 311 E CA 0.876 57.233 56.400 -0.072 0.000 0.804 311 E CB 0.030 29.686 29.700 -0.073 0.000 0.745 311 E HN 0.187 nan 8.360 nan 0.000 0.458 312 L N 0.311 121.390 121.223 -0.240 0.000 2.291 312 L HA -0.016 4.324 4.340 0.000 0.000 0.214 312 L C 1.625 178.209 176.870 -0.478 0.000 1.120 312 L CA 1.142 55.767 54.840 -0.358 0.000 0.799 312 L CB -0.450 41.358 42.059 -0.418 0.000 0.925 312 L HN 0.115 nan 8.230 nan 0.000 0.446 313 F N -0.200 119.613 119.950 -0.229 0.000 2.179 313 F HA 0.011 4.538 4.527 0.000 0.000 0.292 313 F C 2.399 178.041 175.800 -0.262 0.000 1.089 313 F CA 0.683 58.548 58.000 -0.225 0.000 1.295 313 F CB -0.645 38.344 39.000 -0.018 0.000 1.041 313 F HN 0.061 nan 8.300 nan 0.000 0.487 314 E N 0.227 120.448 120.200 0.035 0.000 2.396 314 E HA -0.136 4.214 4.350 0.000 0.000 0.200 314 E C 2.175 178.727 176.600 -0.081 0.000 1.023 314 E CA 0.871 57.268 56.400 -0.005 0.000 0.857 314 E CB -0.340 29.360 29.700 0.001 0.000 0.775 314 E HN 0.306 nan 8.360 nan 0.000 0.525 315 S N 0.545 116.100 115.700 -0.241 0.000 2.359 315 S HA -0.174 4.296 4.470 0.000 0.000 0.224 315 S C 1.710 176.219 174.600 -0.152 0.000 1.035 315 S CA 1.271 59.304 58.200 -0.278 0.000 1.018 315 S CB -0.372 62.528 63.200 -0.499 0.000 0.876 315 S HN 0.357 nan 8.310 nan 0.000 0.448 316 Y N 0.733 121.085 120.300 0.087 0.000 2.373 316 Y HA 0.148 4.698 4.550 0.000 0.000 0.293 316 Y C 2.008 177.939 175.900 0.050 0.000 1.129 316 Y CA -0.559 57.584 58.100 0.072 0.000 1.226 316 Y CB -0.848 37.671 38.460 0.098 0.000 1.000 316 Y HN 0.159 nan 8.280 nan 0.000 0.549 317 I N -0.307 120.346 120.570 0.138 0.000 2.353 317 I HA -0.123 4.047 4.170 0.000 0.000 0.248 317 I C 0.417 176.566 176.117 0.053 0.000 1.119 317 I CA 0.831 62.180 61.300 0.083 0.000 1.417 317 I CB -0.240 37.792 38.000 0.054 0.000 1.078 317 I HN 0.048 nan 8.210 nan 0.000 0.421 318 E N -0.169 120.052 120.200 0.034 0.000 8.064 318 E HA -0.165 4.185 4.350 0.000 0.000 0.466 318 E C 0.368 176.976 176.600 0.014 0.000 0.773 318 E CA 0.769 57.182 56.400 0.021 0.000 1.348 318 E CB -0.723 28.997 29.700 0.033 0.000 0.986 318 E HN 0.295 nan 8.360 nan 0.000 0.265 319 G N 3.245 112.049 108.800 0.007 0.000 3.949 319 G HA2 0.481 4.441 3.960 0.000 0.000 0.295 319 G HA3 0.481 4.441 3.960 0.000 0.000 0.295 319 G C 0.194 175.098 174.900 0.007 0.000 1.286 319 G CA 0.622 45.725 45.100 0.006 0.000 1.171 319 G HN 0.510 nan 8.290 nan 0.000 0.586 320 R N 0.000 120.507 120.500 0.011 0.000 2.786 320 R HA 0.000 4.340 4.340 0.000 0.000 0.208 320 R CA 0.000 56.107 56.100 0.011 0.000 0.921 320 R CB 0.000 30.305 30.300 0.009 0.000 0.687 320 R HN 0.000 nan 8.270 nan 0.000 0.535