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 3f00_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSPGIGGGGG GILDSXVXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXE KLGKLQYSLD DATA SEQUENCE YDFQNNQLLV GIIQAAELPA LDMGGTSDPY VKVFLLPDKK KKFETKVHRK DATA SEQUENCE TLNPVFNEQF TFKVPYSELG GKTLVMAVYD FDRFSKHDII GEFKVPMNTV DATA SEQUENCE DFGHVTEEWR DLQSA 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.227 3.960 0.445 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N -0.553 115.148 115.700 0.002 0.000 2.672 2 S HA 0.656 5.393 4.470 0.445 0.000 0.271 2 S C -2.285 172.316 174.600 0.001 0.000 1.171 2 S CA -0.209 57.992 58.200 0.001 0.000 0.817 2 S CB 1.122 64.322 63.200 0.001 0.000 1.150 2 S HN -0.095 nan 8.310 nan 0.000 0.478 3 P HA 0.178 nan 4.420 nan 0.000 0.221 3 P C 1.015 178.316 177.300 0.001 0.000 1.145 3 P CA 1.700 64.801 63.100 0.001 0.000 0.795 3 P CB -0.537 31.163 31.700 0.001 0.000 0.775 4 G N -0.988 107.813 108.800 0.001 0.000 2.182 4 G HA2 -0.272 3.955 3.960 0.445 0.000 0.248 4 G HA3 -0.272 3.955 3.960 0.445 0.000 0.248 4 G C 0.763 175.664 174.900 0.001 0.000 1.042 4 G CA 0.234 45.334 45.100 0.001 0.000 0.775 4 G HN 0.349 nan 8.290 nan 0.000 0.501 5 I N 0.355 120.926 120.570 0.001 0.000 2.353 5 I HA 0.131 4.568 4.170 0.445 0.000 0.248 5 I C 1.958 178.075 176.117 0.001 0.000 1.119 5 I CA 1.330 62.630 61.300 0.001 0.000 1.417 5 I CB -0.069 37.931 38.000 0.001 0.000 1.078 5 I HN 0.378 nan 8.210 nan 0.000 0.421 6 G N -0.544 108.257 108.800 0.001 0.000 2.388 6 G HA2 0.521 4.748 3.960 0.445 0.000 0.330 6 G HA3 0.521 4.748 3.960 0.445 0.000 0.330 6 G C 0.226 175.127 174.900 0.001 0.000 1.142 6 G CA 0.259 45.360 45.100 0.001 0.000 0.908 6 G HN 0.335 nan 8.290 nan 0.000 0.473 7 G N -0.131 108.670 108.800 0.001 0.000 4.204 7 G HA2 0.487 4.714 3.960 0.445 0.000 0.198 7 G HA3 0.487 4.714 3.960 0.445 0.000 0.198 7 G C 0.978 175.878 174.900 0.001 0.000 0.964 7 G CA 1.207 46.308 45.100 0.001 0.000 0.914 7 G HN 2.297 nan 8.290 nan 0.000 0.317 8 G N -0.035 108.766 108.800 0.001 0.000 2.633 8 G HA2 0.431 4.658 3.960 0.445 0.000 0.263 8 G HA3 0.431 4.658 3.960 0.445 0.000 0.263 8 G C 1.241 176.141 174.900 0.001 0.000 1.310 8 G CA 1.427 46.527 45.100 0.001 0.000 0.914 8 G HN 2.681 nan 8.290 nan 0.000 0.569 9 G N -3.649 105.152 108.800 0.001 0.000 2.423 9 G HA2 0.573 4.800 3.960 0.445 0.000 0.684 9 G HA3 0.573 4.800 3.960 0.445 0.000 0.684 9 G C 1.017 175.917 174.900 0.000 0.000 1.309 9 G CA 0.795 45.896 45.100 0.001 0.000 0.950 9 G HN 3.083 nan 8.290 nan 0.000 0.587 10 G N -1.756 107.044 108.800 0.000 0.000 2.397 10 G HA2 0.107 4.334 3.960 0.445 0.000 0.211 10 G HA3 0.107 4.334 3.960 0.445 0.000 0.211 10 G C 2.059 176.959 174.900 0.001 0.000 1.077 10 G CA 1.284 46.385 45.100 0.000 0.000 0.649 10 G HN 2.396 nan 8.290 nan 0.000 0.511 11 G N 0.885 109.685 108.800 0.001 0.000 2.422 11 G HA2 0.044 4.271 3.960 0.445 0.000 0.218 11 G HA3 0.044 4.271 3.960 0.445 0.000 0.218 11 G C 1.723 176.624 174.900 0.001 0.000 1.146 11 G CA 1.582 46.682 45.100 0.001 0.000 0.769 11 G HN 0.499 nan 8.290 nan 0.000 0.547 12 I N 0.892 121.462 120.570 0.000 0.000 2.252 12 I HA -0.049 4.388 4.170 0.445 0.000 0.245 12 I C 2.846 178.963 176.117 -0.001 0.000 1.102 12 I CA 0.736 62.035 61.300 -0.000 0.000 1.385 12 I CB -1.136 36.864 38.000 -0.001 0.000 1.064 12 I HN 0.162 nan 8.210 nan 0.000 0.414 13 L N 0.380 121.602 121.223 -0.001 0.000 2.042 13 L HA -0.253 4.354 4.340 0.445 0.000 0.210 13 L C 2.205 179.075 176.870 -0.000 0.000 1.076 13 L CA 1.634 56.473 54.840 -0.001 0.000 0.749 13 L CB -0.662 41.397 42.059 -0.001 0.000 0.893 13 L HN 0.220 nan 8.230 nan 0.000 0.432 14 D N -0.152 120.249 120.400 0.001 0.000 2.264 14 D HA -0.080 4.827 4.640 0.445 0.000 0.208 14 D C 1.404 177.705 176.300 0.002 0.000 0.966 14 D CA 0.587 54.588 54.000 0.002 0.000 0.864 14 D CB 0.133 40.935 40.800 0.002 0.000 0.933 14 D HN 0.342 nan 8.370 nan 0.000 0.499 141 K N 2.478 122.879 120.400 0.001 0.000 2.111 141 K HA 0.223 4.810 4.320 0.445 0.000 0.249 141 K C 0.302 176.907 176.600 0.009 0.000 1.157 141 K CA 0.132 56.419 56.287 -0.000 0.000 1.048 141 K CB 0.012 32.509 32.500 -0.005 0.000 1.498 141 K HN 0.369 nan 8.250 nan 0.000 0.344 142 L N 1.107 122.340 121.223 0.016 0.000 2.769 142 L HA 0.184 4.790 4.340 0.445 0.000 0.240 142 L C 0.815 177.710 176.870 0.042 0.000 1.163 142 L CA -0.363 54.493 54.840 0.025 0.000 0.962 142 L CB -0.015 42.057 42.059 0.023 0.000 1.258 142 L HN 0.826 nan 8.230 nan 0.000 0.513 143 G N 1.106 109.929 108.800 0.039 0.000 2.710 143 G HA2 -0.157 4.070 3.960 0.445 0.000 0.668 143 G HA3 -0.157 4.070 3.960 0.445 0.000 0.668 143 G C -0.890 174.065 174.900 0.091 0.000 1.320 143 G CA -0.823 44.315 45.100 0.062 0.000 0.860 143 G HN 0.180 nan 8.290 nan 0.000 0.538 144 K N -1.175 119.320 120.400 0.157 0.000 2.508 144 K HA 0.719 5.306 4.320 0.445 0.000 0.260 144 K C -1.212 175.643 176.600 0.425 0.000 0.949 144 K CA -0.870 55.565 56.287 0.247 0.000 0.834 144 K CB 2.669 35.303 32.500 0.224 0.000 1.365 144 K HN 0.680 nan 8.250 nan 0.000 0.437 145 L N 1.421 122.880 121.223 0.393 0.000 2.362 145 L HA 0.365 4.972 4.340 0.445 0.000 0.275 145 L C -1.090 175.868 176.870 0.147 0.000 0.998 145 L CA -0.149 54.901 54.840 0.349 0.000 0.820 145 L CB 1.913 44.223 42.059 0.418 0.000 1.270 145 L HN 0.619 nan 8.230 nan 0.000 0.415 146 Q N 3.588 123.207 119.800 -0.301 0.000 2.290 146 Q HA 0.442 5.049 4.340 0.445 0.000 0.259 146 Q C -1.822 174.070 176.000 -0.180 0.000 0.941 146 Q CA -0.621 54.753 55.803 -0.716 0.000 0.912 146 Q CB 1.275 29.017 28.738 -1.660 0.000 1.244 146 Q HN 0.676 nan 8.270 nan 0.000 0.441 147 Y N 0.158 120.349 120.300 -0.183 0.000 2.609 147 Y HA 0.777 5.594 4.550 0.444 0.000 0.342 147 Y C -1.281 174.585 175.900 -0.057 0.000 1.058 147 Y CA -1.063 57.009 58.100 -0.047 0.000 1.055 147 Y CB 1.236 39.745 38.460 0.083 0.000 1.292 147 Y HN 0.519 nan 8.280 nan 0.000 0.476 148 S N 2.514 118.188 115.700 -0.042 0.000 2.599 148 S HA 0.848 5.585 4.470 0.445 0.000 0.287 148 S C -1.672 172.996 174.600 0.113 0.000 1.105 148 S CA -0.833 57.296 58.200 -0.118 0.000 0.899 148 S CB 2.149 65.296 63.200 -0.087 0.000 1.100 148 S HN 1.211 nan 8.310 nan 0.000 0.482 149 L N 1.085 122.348 121.223 0.067 0.000 2.482 149 L HA 0.765 5.372 4.340 0.445 0.000 0.263 149 L C -2.373 174.543 176.870 0.077 0.000 0.957 149 L CA -0.258 54.660 54.840 0.131 0.000 0.836 149 L CB 2.137 44.313 42.059 0.195 0.000 1.324 149 L HN 0.926 nan 8.230 nan 0.000 0.406 150 D N 2.059 122.516 120.400 0.095 0.000 2.977 150 D HA 0.239 5.146 4.640 0.445 0.000 0.220 150 D C -1.982 174.393 176.300 0.124 0.000 1.267 150 D CA -0.096 53.965 54.000 0.102 0.000 0.884 150 D CB 1.701 42.540 40.800 0.066 0.000 1.667 150 D HN 0.379 nan 8.370 nan 0.000 0.536 151 Y N 2.481 122.828 120.300 0.078 0.000 2.350 151 Y HA 0.333 5.150 4.550 0.445 0.000 0.340 151 Y C -0.325 175.471 175.900 -0.174 0.000 1.006 151 Y CA -0.518 57.560 58.100 -0.037 0.000 1.166 151 Y CB 1.054 39.493 38.460 -0.035 0.000 1.168 151 Y HN 0.228 nan 8.280 nan 0.000 0.502 152 D N 5.619 125.615 120.400 -0.673 0.000 2.422 152 D HA 0.038 4.945 4.640 0.445 0.000 0.227 152 D C 0.069 176.131 176.300 -0.397 0.000 1.190 152 D CA 0.076 53.856 54.000 -0.368 0.000 0.905 152 D CB -0.071 40.559 40.800 -0.283 0.000 1.034 152 D HN 0.550 nan 8.370 nan 0.000 0.507 153 F N 1.514 121.510 119.950 0.076 0.000 2.502 153 F HA -0.037 4.758 4.527 0.446 0.000 0.298 153 F C 2.430 178.278 175.800 0.080 0.000 1.111 153 F CA 0.450 58.561 58.000 0.185 0.000 1.445 153 F CB -0.035 39.061 39.000 0.160 0.000 1.081 153 F HN 0.455 nan 8.300 nan 0.000 0.558 154 Q N 0.379 120.278 119.800 0.165 0.000 2.049 154 Q HA -0.150 4.457 4.340 0.445 0.000 0.198 154 Q C 1.420 177.454 176.000 0.057 0.000 0.971 154 Q CA 1.461 57.322 55.803 0.097 0.000 0.833 154 Q CB 0.014 28.786 28.738 0.057 0.000 0.896 154 Q HN 0.285 nan 8.270 nan 0.000 0.434 155 N N 0.457 119.158 118.700 0.002 0.000 2.254 155 N HA 0.042 5.049 4.740 0.445 0.000 0.190 155 N C -0.767 174.728 175.510 -0.025 0.000 1.107 155 N CA 0.331 53.372 53.050 -0.015 0.000 0.869 155 N CB 0.340 38.801 38.487 -0.044 0.000 0.983 155 N HN 0.280 nan 8.380 nan 0.000 0.487 156 N N 1.600 120.270 118.700 -0.051 0.000 2.699 156 N HA -0.190 4.817 4.740 0.445 0.000 0.257 156 N C -1.065 174.374 175.510 -0.117 0.000 1.077 156 N CA 0.363 53.422 53.050 0.015 0.000 0.702 156 N CB -0.971 37.615 38.487 0.166 0.000 0.886 156 N HN 0.506 nan 8.380 nan 0.000 0.549 157 Q N -1.012 118.452 119.800 -0.561 0.000 2.435 157 Q HA 0.608 5.215 4.340 0.445 0.000 0.282 157 Q C -1.634 174.020 176.000 -0.577 0.000 1.020 157 Q CA -1.195 54.404 55.803 -0.340 0.000 0.820 157 Q CB 1.664 30.325 28.738 -0.129 0.000 1.436 157 Q HN 0.157 nan 8.270 nan 0.000 0.395 158 L N 2.421 123.613 121.223 -0.051 0.000 2.276 158 L HA 0.473 5.080 4.340 0.445 0.000 0.286 158 L C -1.506 175.470 176.870 0.176 0.000 1.061 158 L CA -0.294 54.631 54.840 0.140 0.000 0.807 158 L CB 0.911 43.194 42.059 0.373 0.000 1.177 158 L HN 0.672 nan 8.230 nan 0.000 0.429 159 L N 6.178 127.461 121.223 0.100 0.000 2.296 159 L HA 0.606 5.213 4.340 0.445 0.000 0.286 159 L C -0.826 176.142 176.870 0.162 0.000 1.023 159 L CA -0.852 54.044 54.840 0.092 0.000 0.812 159 L CB 1.723 43.786 42.059 0.008 0.000 1.223 159 L HN 0.317 nan 8.230 nan 0.000 0.421 160 V N 1.856 121.895 119.914 0.209 0.000 2.444 160 V HA 0.555 4.942 4.120 0.445 0.000 0.294 160 V C 0.412 176.620 176.094 0.191 0.000 1.022 160 V CA -0.543 61.911 62.300 0.257 0.000 0.850 160 V CB 1.771 33.833 31.823 0.399 0.000 0.992 160 V HN 0.869 nan 8.190 nan 0.000 0.426 161 G N 5.282 114.178 108.800 0.160 0.000 2.335 161 G HA2 0.606 4.833 3.960 0.445 0.000 0.314 161 G HA3 0.606 4.833 3.960 0.445 0.000 0.314 161 G C -0.586 174.410 174.900 0.160 0.000 1.129 161 G CA -0.396 44.759 45.100 0.092 0.000 0.912 161 G HN 0.470 nan 8.290 nan 0.000 0.443 162 I N 4.450 125.113 120.570 0.154 0.000 2.307 162 I HA 0.257 4.694 4.170 0.445 0.000 0.287 162 I C 0.868 177.088 176.117 0.171 0.000 1.054 162 I CA -0.460 60.946 61.300 0.177 0.000 1.218 162 I CB 0.862 38.968 38.000 0.177 0.000 1.398 162 I HN 0.471 nan 8.210 nan 0.000 0.475 163 I N 4.912 125.562 120.570 0.133 0.000 2.522 163 I HA -0.024 4.413 4.170 0.445 0.000 0.240 163 I C 0.690 176.888 176.117 0.134 0.000 1.078 163 I CA 0.595 61.938 61.300 0.071 0.000 1.422 163 I CB 0.203 38.156 38.000 -0.079 0.000 1.188 163 I HN 0.627 nan 8.210 nan 0.000 0.442 164 Q N 0.210 120.082 119.800 0.121 0.000 2.702 164 Q HA 0.733 5.340 4.340 0.445 0.000 0.289 164 Q C -1.690 174.440 176.000 0.217 0.000 0.923 164 Q CA -1.071 54.804 55.803 0.121 0.000 0.787 164 Q CB 2.101 30.852 28.738 0.022 0.000 1.476 164 Q HN 0.090 nan 8.270 nan 0.000 0.402 165 A N 0.484 123.462 122.820 0.263 0.000 2.384 165 A HA 1.033 5.620 4.320 0.445 0.000 0.312 165 A C -1.246 176.530 177.584 0.319 0.000 1.113 165 A CA -0.149 52.113 52.037 0.374 0.000 0.779 165 A CB 1.926 21.158 19.000 0.387 0.000 1.307 165 A HN 1.152 nan 8.150 nan 0.000 0.436 166 A N -0.030 122.981 122.820 0.318 0.000 2.539 166 A HA 0.720 5.307 4.320 0.445 0.000 0.296 166 A C -0.241 177.386 177.584 0.071 0.000 1.073 166 A CA -0.083 52.040 52.037 0.143 0.000 0.700 166 A CB 0.405 19.416 19.000 0.018 0.000 1.296 166 A HN 1.259 nan 8.150 nan 0.000 0.405 167 E N 0.098 120.315 120.200 0.027 0.000 2.476 167 E HA -0.182 4.435 4.350 0.445 0.000 0.251 167 E C -0.435 176.186 176.600 0.036 0.000 1.130 167 E CA 0.516 56.922 56.400 0.011 0.000 0.736 167 E CB -1.637 28.047 29.700 -0.027 0.000 1.298 167 E HN 0.585 nan 8.360 nan 0.000 0.400 168 L N 1.117 122.375 121.223 0.060 0.000 2.483 168 L HA 0.191 4.798 4.340 0.445 0.000 0.276 168 L C -1.380 175.519 176.870 0.047 0.000 1.213 168 L CA -1.536 53.345 54.840 0.067 0.000 0.843 168 L CB -0.261 41.852 42.059 0.089 0.000 1.107 168 L HN -0.086 nan 8.230 nan 0.000 0.487 169 P HA 0.121 nan 4.420 nan 0.000 0.275 169 P C -0.702 176.621 177.300 0.038 0.000 1.227 169 P CA -0.423 62.697 63.100 0.033 0.000 0.781 169 P CB 0.902 32.619 31.700 0.028 0.000 0.906 170 A N 4.231 127.069 122.820 0.031 0.000 2.425 170 A HA 0.230 4.817 4.320 0.445 0.000 0.242 170 A C 0.581 178.187 177.584 0.036 0.000 1.077 170 A CA -0.428 51.630 52.037 0.034 0.000 0.781 170 A CB -0.436 18.580 19.000 0.027 0.000 1.020 170 A HN 0.567 nan 8.150 nan 0.000 0.494 171 L N 1.322 122.569 121.223 0.041 0.000 2.485 171 L HA -0.009 4.598 4.340 0.445 0.000 0.275 171 L C 1.637 178.527 176.870 0.033 0.000 1.207 171 L CA 0.006 54.871 54.840 0.041 0.000 0.855 171 L CB 0.121 42.208 42.059 0.048 0.000 1.114 171 L HN 1.041 nan 8.230 nan 0.000 0.485 172 D N 2.666 123.085 120.400 0.031 0.000 2.370 172 D HA -0.280 4.627 4.640 0.445 0.000 0.190 172 D C 0.875 177.188 176.300 0.023 0.000 1.019 172 D CA 2.152 56.168 54.000 0.026 0.000 0.869 172 D CB 0.092 40.907 40.800 0.025 0.000 0.944 172 D HN 0.482 nan 8.370 nan 0.000 0.456 173 M N -0.061 119.554 119.600 0.025 0.000 3.234 173 M HA 0.401 5.148 4.480 0.445 0.000 0.211 173 M C 0.309 176.624 176.300 0.024 0.000 1.149 173 M CA 0.006 55.319 55.300 0.022 0.000 1.050 173 M CB 1.168 33.781 32.600 0.021 0.000 1.281 173 M HN 0.227 nan 8.290 nan 0.000 0.574 174 G N 0.216 109.030 108.800 0.024 0.000 2.757 174 G HA2 0.193 4.420 3.960 0.445 0.000 0.686 174 G HA3 0.193 4.420 3.960 0.445 0.000 0.686 174 G C -0.191 174.728 174.900 0.032 0.000 1.452 174 G CA -0.455 44.660 45.100 0.026 0.000 0.922 174 G HN 1.147 nan 8.290 nan 0.000 0.588 175 G N -0.889 107.932 108.800 0.034 0.000 2.570 175 G HA2 0.565 4.792 3.960 0.445 0.000 0.686 175 G HA3 0.565 4.792 3.960 0.445 0.000 0.686 175 G C 0.005 174.933 174.900 0.047 0.000 1.257 175 G CA 0.453 45.578 45.100 0.041 0.000 0.846 175 G HN 2.910 nan 8.290 nan 0.000 0.627 176 T N -1.433 113.154 114.554 0.055 0.000 2.940 176 T HA 0.843 5.460 4.350 0.445 0.000 0.288 176 T C 0.655 175.404 174.700 0.081 0.000 1.033 176 T CA 0.219 62.357 62.100 0.063 0.000 1.033 176 T CB 1.871 70.775 68.868 0.060 0.000 1.079 176 T HN 1.189 nan 8.240 nan 0.000 0.496 177 S N 0.478 116.234 115.700 0.093 0.000 2.681 177 S HA 0.423 5.160 4.470 0.445 0.000 0.270 177 S C -0.529 174.161 174.600 0.150 0.000 1.209 177 S CA -0.846 57.425 58.200 0.119 0.000 0.988 177 S CB 0.336 63.607 63.200 0.119 0.000 1.006 177 S HN 0.774 nan 8.310 nan 0.000 0.558 178 D N 2.530 123.049 120.400 0.197 0.000 2.551 178 D HA 0.290 5.197 4.640 0.445 0.000 0.294 178 D C -2.458 174.050 176.300 0.346 0.000 1.201 178 D CA -1.394 52.757 54.000 0.252 0.000 0.941 178 D CB 0.687 41.664 40.800 0.296 0.000 0.995 178 D HN 0.214 nan 8.370 nan 0.000 0.502 179 P HA 0.135 nan 4.420 nan 0.000 0.275 179 P C -0.790 176.880 177.300 0.615 0.000 1.228 179 P CA -0.232 63.109 63.100 0.401 0.000 0.786 179 P CB 0.615 32.533 31.700 0.363 0.000 0.927 180 Y N -0.221 120.302 120.300 0.372 0.000 2.625 180 Y HA 0.689 5.512 4.550 0.454 0.000 0.338 180 Y C -1.682 174.282 175.900 0.107 0.000 1.123 180 Y CA -1.523 56.746 58.100 0.282 0.000 1.046 180 Y CB 0.693 39.291 38.460 0.230 0.000 1.299 180 Y HN 0.097 nan 8.280 nan 0.000 0.464 181 V N 2.265 122.149 119.914 -0.050 0.000 2.540 181 V HA 0.463 4.850 4.120 0.445 0.000 0.302 181 V C -0.615 175.505 176.094 0.043 0.000 1.035 181 V CA -1.240 60.977 62.300 -0.138 0.000 0.873 181 V CB 1.599 33.210 31.823 -0.353 0.000 0.992 181 V HN 0.734 nan 8.190 nan 0.000 0.428 182 K N 2.962 123.427 120.400 0.108 0.000 2.156 182 K HA 0.798 5.385 4.320 0.445 0.000 0.271 182 K C -1.265 175.426 176.600 0.150 0.000 0.995 182 K CA -0.602 55.801 56.287 0.193 0.000 0.890 182 K CB 2.136 34.824 32.500 0.313 0.000 1.073 182 K HN 0.459 nan 8.250 nan 0.000 0.454 183 V N 4.434 124.437 119.914 0.150 0.000 2.623 183 V HA 0.588 4.975 4.120 0.445 0.000 0.304 183 V C -0.958 175.341 176.094 0.341 0.000 1.054 183 V CA -0.899 61.430 62.300 0.050 0.000 0.882 183 V CB 0.748 32.523 31.823 -0.080 0.000 1.002 183 V HN 0.814 nan 8.190 nan 0.000 0.424 184 F N 2.592 122.578 119.950 0.060 0.000 2.807 184 F HA 0.799 5.592 4.527 0.443 0.000 0.316 184 F C -1.888 173.828 175.800 -0.140 0.000 1.162 184 F CA -1.371 56.668 58.000 0.065 0.000 0.910 184 F CB 1.351 40.333 39.000 -0.030 0.000 1.314 184 F HN 0.273 nan 8.300 nan 0.000 0.454 185 L N 2.618 123.847 121.223 0.010 0.000 2.329 185 L HA 0.634 5.241 4.340 0.445 0.000 0.279 185 L C -0.748 176.142 176.870 0.034 0.000 1.014 185 L CA -0.859 53.885 54.840 -0.160 0.000 0.814 185 L CB 1.838 43.741 42.059 -0.259 0.000 1.257 185 L HN 0.560 nan 8.230 nan 0.000 0.424 186 L N 4.404 125.614 121.223 -0.022 0.000 2.360 186 L HA 0.435 5.042 4.340 0.445 0.000 0.271 186 L C -1.628 175.231 176.870 -0.017 0.000 1.057 186 L CA -1.458 53.398 54.840 0.026 0.000 0.803 186 L CB 1.776 43.849 42.059 0.022 0.000 1.207 186 L HN 0.414 nan 8.230 nan 0.000 0.445 187 P HA 0.071 nan 4.420 nan 0.000 0.257 187 P C -0.565 176.744 177.300 0.015 0.000 1.325 187 P CA -0.322 62.785 63.100 0.011 0.000 0.850 187 P CB 0.044 31.744 31.700 -0.000 0.000 1.324 188 D N 1.268 121.679 120.400 0.018 0.000 2.601 188 D HA -0.074 4.833 4.640 0.445 0.000 0.229 188 D C 1.143 177.449 176.300 0.010 0.000 1.140 188 D CA 0.842 54.854 54.000 0.019 0.000 0.862 188 D CB 0.677 41.498 40.800 0.036 0.000 1.192 188 D HN 0.140 nan 8.370 nan 0.000 0.480 189 K N 1.178 121.570 120.400 -0.012 0.000 2.374 189 K HA 0.068 4.655 4.320 0.445 0.000 0.196 189 K C 0.322 176.885 176.600 -0.062 0.000 1.023 189 K CA -0.138 56.125 56.287 -0.039 0.000 1.103 189 K CB 0.409 32.888 32.500 -0.036 0.000 0.848 189 K HN 0.229 nan 8.250 nan 0.000 0.528 190 K N 1.792 122.162 120.400 -0.050 0.000 2.276 190 K HA 0.066 4.653 4.320 0.445 0.000 0.259 190 K C -0.195 176.320 176.600 -0.142 0.000 1.001 190 K CA 0.094 56.332 56.287 -0.081 0.000 0.927 190 K CB 0.481 32.944 32.500 -0.060 0.000 0.969 190 K HN -0.066 nan 8.250 nan 0.000 0.490 191 K N 2.464 122.759 120.400 -0.175 0.000 2.484 191 K HA -0.046 4.541 4.320 0.445 0.000 0.280 191 K C -0.319 176.091 176.600 -0.317 0.000 1.013 191 K CA 0.532 56.688 56.287 -0.218 0.000 1.029 191 K CB 0.307 32.698 32.500 -0.181 0.000 0.902 191 K HN 0.300 nan 8.250 nan 0.000 0.481 192 K N 2.527 122.759 120.400 -0.281 0.000 2.382 192 K HA 0.091 4.678 4.320 0.445 0.000 0.275 192 K C -0.187 176.268 176.600 -0.242 0.000 1.009 192 K CA -0.160 55.990 56.287 -0.228 0.000 0.970 192 K CB 0.309 32.663 32.500 -0.243 0.000 0.934 192 K HN 0.219 nan 8.250 nan 0.000 0.479 193 F N 1.589 121.481 119.950 -0.097 0.000 2.380 193 F HA 0.191 4.982 4.527 0.441 0.000 0.325 193 F C 0.690 176.309 175.800 -0.301 0.000 1.136 193 F CA -0.105 57.709 58.000 -0.310 0.000 1.171 193 F CB 0.739 39.267 39.000 -0.786 0.000 1.230 193 F HN 0.419 nan 8.300 nan 0.000 0.554 194 E N -0.357 119.847 120.200 0.006 0.000 2.308 194 E HA 0.291 4.908 4.350 0.445 0.000 0.275 194 E C -0.833 175.910 176.600 0.239 0.000 0.890 194 E CA -0.905 55.555 56.400 0.100 0.000 0.754 194 E CB 2.156 31.952 29.700 0.160 0.000 1.207 194 E HN 0.646 nan 8.360 nan 0.000 0.426 195 T N -0.374 114.359 114.554 0.298 0.000 2.766 195 T HA 0.272 4.889 4.350 0.445 0.000 0.295 195 T C 0.411 175.290 174.700 0.298 0.000 1.024 195 T CA -0.683 61.645 62.100 0.379 0.000 1.018 195 T CB 0.728 69.721 68.868 0.208 0.000 1.002 195 T HN 0.235 nan 8.240 nan 0.000 0.532 196 K N 0.343 120.920 120.400 0.296 0.000 2.276 196 K HA 0.346 4.933 4.320 0.445 0.000 0.259 196 K C -0.381 176.383 176.600 0.274 0.000 1.001 196 K CA -0.600 55.786 56.287 0.165 0.000 0.927 196 K CB 0.445 32.997 32.500 0.086 0.000 0.969 196 K HN 0.366 nan 8.250 nan 0.000 0.490 197 V N 3.161 123.094 119.914 0.031 0.000 2.530 197 V HA 0.028 4.414 4.120 0.445 0.000 0.282 197 V C 0.095 176.211 176.094 0.037 0.000 1.048 197 V CA -0.233 62.118 62.300 0.084 0.000 0.997 197 V CB 0.531 32.172 31.823 -0.304 0.000 0.987 197 V HN 0.614 nan 8.190 nan 0.000 0.477 198 H N 5.368 124.536 119.070 0.163 0.000 2.581 198 H HA 0.402 5.227 4.556 0.449 0.000 0.308 198 H C 0.038 175.406 175.328 0.067 0.000 1.040 198 H CA -0.576 55.514 56.048 0.069 0.000 1.231 198 H CB 1.039 30.794 29.762 -0.010 0.000 1.396 198 H HN 0.544 nan 8.280 nan 0.000 0.467 199 R N 2.385 122.929 120.500 0.072 0.000 2.490 199 R HA 0.077 4.683 4.340 0.445 0.000 0.280 199 R C 0.337 176.691 176.300 0.090 0.000 1.077 199 R CA -0.489 55.660 56.100 0.083 0.000 1.065 199 R CB 0.822 31.145 30.300 0.037 0.000 1.003 199 R HN 0.635 nan 8.270 nan 0.000 0.470 200 K N 0.467 120.928 120.400 0.101 0.000 3.451 200 K HA -0.236 4.351 4.320 0.445 0.000 0.273 200 K C -0.537 176.106 176.600 0.072 0.000 0.944 200 K CA 1.011 57.348 56.287 0.083 0.000 0.734 200 K CB -1.135 31.405 32.500 0.066 0.000 1.437 200 K HN 0.688 nan 8.250 nan 0.000 0.454 201 T N -0.210 114.393 114.554 0.082 0.000 3.041 201 T HA 0.485 5.102 4.350 0.445 0.000 0.321 201 T C 0.350 175.086 174.700 0.061 0.000 1.184 201 T CA -0.901 61.234 62.100 0.059 0.000 1.050 201 T CB 1.172 70.065 68.868 0.042 0.000 1.159 201 T HN 0.233 nan 8.240 nan 0.000 0.469 202 L N 3.480 124.731 121.223 0.046 0.000 2.607 202 L HA 0.447 5.054 4.340 0.445 0.000 0.228 202 L C 0.803 177.699 176.870 0.043 0.000 1.123 202 L CA -0.002 54.869 54.840 0.052 0.000 0.890 202 L CB 0.091 42.176 42.059 0.043 0.000 1.103 202 L HN 0.551 nan 8.230 nan 0.000 0.468 203 N N 0.858 119.568 118.700 0.017 0.000 2.687 203 N HA 0.226 5.233 4.740 0.445 0.000 0.275 203 N C -2.622 172.844 175.510 -0.074 0.000 1.789 203 N CA -0.643 52.410 53.050 0.005 0.000 0.806 203 N CB 1.404 39.900 38.487 0.015 0.000 1.256 203 N HN 0.002 nan 8.380 nan 0.000 0.500 204 P HA 0.169 nan 4.420 nan 0.000 0.275 204 P C -0.127 176.778 177.300 -0.658 0.000 1.227 204 P CA -0.190 62.599 63.100 -0.518 0.000 0.781 204 P CB 1.742 32.913 31.700 -0.882 0.000 0.906 205 V N 4.535 124.083 119.914 -0.610 0.000 2.328 205 V HA 0.134 4.520 4.120 0.445 0.000 0.278 205 V C 0.893 176.630 176.094 -0.596 0.000 1.021 205 V CA -0.018 62.027 62.300 -0.426 0.000 0.838 205 V CB 0.216 31.945 31.823 -0.157 0.000 0.999 205 V HN 0.423 nan 8.190 nan 0.000 0.447 206 F N 1.668 121.501 119.950 -0.195 0.000 2.220 206 F HA 0.137 4.925 4.527 0.434 0.000 0.290 206 F C 1.536 177.338 175.800 0.002 0.000 1.080 206 F CA 0.047 57.980 58.000 -0.112 0.000 1.318 206 F CB -0.195 38.796 39.000 -0.016 0.000 1.063 206 F HN 0.533 nan 8.300 nan 0.000 0.498 207 N N 1.830 120.624 118.700 0.157 0.000 2.705 207 N HA -0.211 4.796 4.740 0.445 0.000 0.255 207 N C -0.900 174.627 175.510 0.027 0.000 1.008 207 N CA 0.654 53.743 53.050 0.066 0.000 0.742 207 N CB -1.229 37.277 38.487 0.032 0.000 0.906 207 N HN 0.499 nan 8.380 nan 0.000 0.541 208 E N -0.083 120.119 120.200 0.003 0.000 2.256 208 E HA 0.386 5.002 4.350 0.445 0.000 0.267 208 E C -0.320 176.068 176.600 -0.352 0.000 0.892 208 E CA -0.692 55.588 56.400 -0.201 0.000 0.775 208 E CB 2.287 31.846 29.700 -0.235 0.000 1.207 208 E HN 0.241 nan 8.360 nan 0.000 0.420 209 Q N 2.462 121.935 119.800 -0.544 0.000 2.353 209 Q HA 0.454 5.061 4.340 0.445 0.000 0.268 209 Q C -1.686 173.807 176.000 -0.845 0.000 1.045 209 Q CA -0.563 54.952 55.803 -0.480 0.000 0.811 209 Q CB 0.986 29.571 28.738 -0.256 0.000 1.305 209 Q HN 0.367 nan 8.270 nan 0.000 0.447 210 F N 0.543 120.354 119.950 -0.232 0.000 2.561 210 F HA 0.518 5.309 4.527 0.440 0.000 0.321 210 F C -0.089 175.446 175.800 -0.441 0.000 1.065 210 F CA -0.601 57.081 58.000 -0.531 0.000 0.934 210 F CB 2.611 41.212 39.000 -0.664 0.000 1.215 210 F HN 0.327 nan 8.300 nan 0.000 0.471 211 T N 2.665 116.952 114.554 -0.444 0.000 2.812 211 T HA 0.527 5.144 4.350 0.445 0.000 0.282 211 T C -1.180 173.376 174.700 -0.240 0.000 0.990 211 T CA -0.454 61.514 62.100 -0.220 0.000 0.960 211 T CB 0.425 69.202 68.868 -0.152 0.000 0.948 211 T HN 0.191 nan 8.240 nan 0.000 0.438 212 F N 2.617 122.653 119.950 0.144 0.000 2.375 212 F HA 0.379 5.173 4.527 0.444 0.000 0.361 212 F C 0.952 176.827 175.800 0.125 0.000 1.117 212 F CA -1.048 57.075 58.000 0.204 0.000 1.037 212 F CB 1.166 40.292 39.000 0.210 0.000 1.192 212 F HN 0.239 nan 8.300 nan 0.000 0.452 213 K N 3.876 124.421 120.400 0.241 0.000 2.110 213 K HA 0.394 4.981 4.320 0.445 0.000 0.260 213 K C -0.963 175.746 176.600 0.183 0.000 1.126 213 K CA -0.111 56.271 56.287 0.159 0.000 1.005 213 K CB 0.410 32.976 32.500 0.109 0.000 1.336 213 K HN 0.321 nan 8.250 nan 0.000 0.369 214 V N 4.064 124.109 119.914 0.219 0.000 2.569 214 V HA 0.232 4.619 4.120 0.445 0.000 0.301 214 V C -2.366 173.873 176.094 0.241 0.000 1.044 214 V CA -2.414 60.005 62.300 0.198 0.000 0.874 214 V CB 1.856 33.792 31.823 0.189 0.000 1.002 214 V HN 0.481 nan 8.190 nan 0.000 0.424 215 P HA 0.065 nan 4.420 nan 0.000 0.269 215 P C 0.318 177.661 177.300 0.071 0.000 1.209 215 P CA 0.060 63.266 63.100 0.176 0.000 0.776 215 P CB 0.508 32.271 31.700 0.105 0.000 0.876 216 Y N 3.039 123.272 120.300 -0.112 0.000 2.151 216 Y HA -0.309 4.508 4.550 0.445 0.000 0.284 216 Y C 2.290 178.032 175.900 -0.263 0.000 1.166 216 Y CA 2.589 60.412 58.100 -0.462 0.000 1.163 216 Y CB -0.735 37.388 38.460 -0.562 0.000 0.974 216 Y HN 0.403 nan 8.280 nan 0.000 0.511 217 S N -0.468 115.141 115.700 -0.152 0.000 2.419 217 S HA -0.223 4.514 4.470 0.445 0.000 0.235 217 S C 1.483 175.939 174.600 -0.240 0.000 1.019 217 S CA 1.612 59.706 58.200 -0.176 0.000 0.982 217 S CB -0.502 62.691 63.200 -0.011 0.000 0.789 217 S HN 0.731 nan 8.310 nan 0.000 0.490 218 E N -0.032 120.051 120.200 -0.195 0.000 2.479 218 E HA 0.226 4.843 4.350 0.445 0.000 0.193 218 E C 1.425 177.922 176.600 -0.173 0.000 1.049 218 E CA -0.068 56.250 56.400 -0.136 0.000 0.870 218 E CB 0.014 29.682 29.700 -0.054 0.000 0.944 218 E HN 0.361 nan 8.360 nan 0.000 0.492 219 L N 0.380 121.419 121.223 -0.306 0.000 2.209 219 L HA 0.150 4.757 4.340 0.445 0.000 0.207 219 L C 2.128 178.870 176.870 -0.214 0.000 1.094 219 L CA 1.278 55.969 54.840 -0.247 0.000 0.790 219 L CB -0.563 41.318 42.059 -0.296 0.000 0.932 219 L HN 0.090 nan 8.230 nan 0.000 0.447 220 G N -0.546 108.057 108.800 -0.328 0.000 2.503 220 G HA2 -0.303 3.924 3.960 0.445 0.000 0.221 220 G HA3 -0.303 3.924 3.960 0.445 0.000 0.221 220 G C 1.375 176.228 174.900 -0.079 0.000 1.131 220 G CA 0.692 45.681 45.100 -0.184 0.000 0.756 220 G HN 0.550 nan 8.290 nan 0.000 0.572 221 G N -0.412 108.338 108.800 -0.084 0.000 3.141 221 G HA2 0.291 4.518 3.960 0.445 0.000 0.218 221 G HA3 0.291 4.518 3.960 0.445 0.000 0.218 221 G C 0.682 175.554 174.900 -0.047 0.000 1.170 221 G CA -0.249 44.820 45.100 -0.051 0.000 0.769 221 G HN 0.388 nan 8.290 nan 0.000 0.546 222 K N -0.052 120.314 120.400 -0.057 0.000 2.106 222 K HA 0.596 5.183 4.320 0.445 0.000 0.246 222 K C -0.776 175.779 176.600 -0.074 0.000 0.987 222 K CA -0.284 55.964 56.287 -0.066 0.000 0.904 222 K CB 1.484 33.935 32.500 -0.082 0.000 1.071 222 K HN -0.073 nan 8.250 nan 0.000 0.453 223 T N 1.608 116.100 114.554 -0.103 0.000 2.879 223 T HA 0.248 4.865 4.350 0.445 0.000 0.290 223 T C -1.269 173.293 174.700 -0.229 0.000 0.993 223 T CA -0.715 61.306 62.100 -0.132 0.000 0.975 223 T CB 1.013 69.819 68.868 -0.103 0.000 0.981 223 T HN 0.253 nan 8.240 nan 0.000 0.439 224 L N 5.037 126.093 121.223 -0.277 0.000 2.290 224 L HA 0.655 5.262 4.340 0.445 0.000 0.284 224 L C -0.823 175.735 176.870 -0.520 0.000 1.078 224 L CA -0.037 54.554 54.840 -0.415 0.000 0.815 224 L CB 0.616 42.456 42.059 -0.365 0.000 1.162 224 L HN 0.444 nan 8.230 nan 0.000 0.435 225 V N 6.426 125.876 119.914 -0.774 0.000 2.555 225 V HA 0.531 4.918 4.120 0.445 0.000 0.302 225 V C -0.052 175.485 176.094 -0.929 0.000 1.038 225 V CA -0.548 61.206 62.300 -0.910 0.000 0.887 225 V CB 1.704 32.833 31.823 -1.157 0.000 0.991 225 V HN 0.783 nan 8.190 nan 0.000 0.434 226 M N 3.949 123.022 119.600 -0.878 0.000 2.197 226 M HA 0.775 5.522 4.480 0.445 0.000 0.301 226 M C -0.526 175.470 176.300 -0.507 0.000 0.987 226 M CA -0.324 54.557 55.300 -0.698 0.000 0.921 226 M CB 2.176 34.257 32.600 -0.864 0.000 1.569 226 M HN 0.739 nan 8.290 nan 0.000 0.431 227 A N 3.275 125.969 122.820 -0.210 0.000 2.359 227 A HA 0.789 5.376 4.320 0.445 0.000 0.303 227 A C -0.973 176.542 177.584 -0.114 0.000 1.066 227 A CA -0.684 51.275 52.037 -0.130 0.000 0.730 227 A CB 1.212 20.239 19.000 0.044 0.000 1.211 227 A HN 0.580 nan 8.150 nan 0.000 0.439 228 V N 3.150 122.951 119.914 -0.188 0.000 2.407 228 V HA 0.406 4.793 4.120 0.445 0.000 0.278 228 V C -0.759 175.149 176.094 -0.310 0.000 1.037 228 V CA -0.110 62.099 62.300 -0.152 0.000 0.900 228 V CB 0.286 32.101 31.823 -0.014 0.000 0.983 228 V HN 0.789 nan 8.190 nan 0.000 0.459 229 Y N 1.571 121.652 120.300 -0.364 0.000 2.587 229 Y HA 0.514 5.329 4.550 0.442 0.000 0.337 229 Y C 0.116 175.924 175.900 -0.154 0.000 1.065 229 Y CA -1.042 56.866 58.100 -0.320 0.000 1.126 229 Y CB 1.562 39.701 38.460 -0.535 0.000 1.279 229 Y HN 0.548 nan 8.280 nan 0.000 0.489 230 D N 1.675 122.202 120.400 0.211 0.000 2.427 230 D HA 0.112 5.019 4.640 0.445 0.000 0.226 230 D C -1.042 175.405 176.300 0.244 0.000 1.076 230 D CA -0.489 53.646 54.000 0.226 0.000 0.849 230 D CB 0.086 40.978 40.800 0.153 0.000 1.052 230 D HN 0.303 nan 8.370 nan 0.000 0.515 231 F N 3.423 123.464 119.950 0.151 0.000 2.572 231 F HA 0.246 4.712 4.527 -0.101 0.000 0.370 231 F C 0.067 175.738 175.800 -0.214 0.000 1.103 231 F CA 0.402 58.269 58.000 -0.221 0.000 1.286 231 F CB 0.564 39.468 39.000 -0.160 0.000 1.105 231 F HN 0.226 nan 8.300 nan 0.000 0.583 232 D N 5.533 125.162 120.400 -1.285 0.000 2.990 232 D HA 0.151 5.058 4.640 0.445 0.000 0.227 232 D C 0.243 175.930 176.300 -1.022 0.000 1.249 232 D CA -0.540 52.990 54.000 -0.784 0.000 0.891 232 D CB 1.835 42.514 40.800 -0.203 0.000 1.647 232 D HN 0.767 nan 8.370 nan 0.000 0.530 233 R N 2.340 122.298 120.500 -0.904 0.000 2.193 233 R HA 0.016 4.623 4.340 0.445 0.000 0.213 233 R C 0.580 176.374 176.300 -0.843 0.000 1.055 233 R CA 1.271 56.818 56.100 -0.922 0.000 0.995 233 R CB 0.132 29.794 30.300 -1.063 0.000 0.893 233 R HN 0.317 nan 8.270 nan 0.000 0.459 234 F N -1.262 118.638 119.950 -0.083 0.000 2.706 234 F HA 0.419 5.269 4.527 0.537 0.000 0.313 234 F C -0.041 175.744 175.800 -0.025 0.000 1.096 234 F CA -0.413 57.566 58.000 -0.034 0.000 1.219 234 F CB 0.949 39.939 39.000 -0.016 0.000 1.051 234 F HN -0.222 nan 8.300 nan 0.000 0.568 235 S N -0.651 115.094 115.700 0.076 0.000 2.638 235 S HA 0.366 5.103 4.470 0.445 0.000 0.274 235 S C -0.903 173.722 174.600 0.042 0.000 1.157 235 S CA -1.386 56.853 58.200 0.065 0.000 0.826 235 S CB 1.905 65.155 63.200 0.084 0.000 1.139 235 S HN 0.200 nan 8.310 nan 0.000 0.474 236 K N 0.854 121.268 120.400 0.024 0.000 2.527 236 K HA 0.091 4.678 4.320 0.445 0.000 0.278 236 K C -0.820 175.853 176.600 0.121 0.000 0.981 236 K CA 0.421 56.705 56.287 -0.005 0.000 1.009 236 K CB -0.098 32.407 32.500 0.009 0.000 0.895 236 K HN 0.670 nan 8.250 nan 0.000 0.493 237 H N 1.845 120.934 119.070 0.031 0.000 2.767 237 H HA 0.041 4.878 4.556 0.468 0.000 0.316 237 H C -0.572 174.889 175.328 0.221 0.000 1.059 237 H CA -1.026 55.094 56.048 0.120 0.000 1.461 237 H CB 0.625 30.511 29.762 0.205 0.000 1.475 237 H HN 0.589 nan 8.280 nan 0.000 0.531 238 D N 2.560 123.136 120.400 0.293 0.000 2.389 238 D HA 0.037 4.944 4.640 0.445 0.000 0.247 238 D C 0.302 176.711 176.300 0.181 0.000 1.128 238 D CA -0.350 53.769 54.000 0.198 0.000 0.884 238 D CB 1.194 42.062 40.800 0.114 0.000 1.194 238 D HN 0.320 nan 8.370 nan 0.000 0.441 239 I N 2.190 122.774 120.570 0.025 0.000 2.575 239 I HA 0.032 4.469 4.170 0.445 0.000 0.285 239 I C 0.854 176.863 176.117 -0.179 0.000 1.085 239 I CA 0.245 61.343 61.300 -0.336 0.000 1.403 239 I CB 0.548 38.307 38.000 -0.401 0.000 1.409 239 I HN 0.408 nan 8.210 nan 0.000 0.557 240 I N 5.014 125.456 120.570 -0.213 0.000 2.499 240 I HA 0.354 4.791 4.170 0.445 0.000 0.243 240 I C 1.107 177.172 176.117 -0.086 0.000 1.085 240 I CA 0.630 61.877 61.300 -0.088 0.000 1.422 240 I CB -0.354 37.627 38.000 -0.032 0.000 1.165 240 I HN 0.728 nan 8.210 nan 0.000 0.440 241 G N 0.399 109.125 108.800 -0.122 0.000 2.506 241 G HA2 0.532 4.759 3.960 0.445 0.000 0.292 241 G HA3 0.532 4.759 3.960 0.445 0.000 0.292 241 G C -1.983 172.876 174.900 -0.068 0.000 1.425 241 G CA -0.415 44.646 45.100 -0.065 0.000 0.788 241 G HN 0.214 nan 8.290 nan 0.000 0.490 242 E N -1.588 118.611 120.200 -0.001 0.000 2.445 242 E HA 0.843 5.460 4.350 0.445 0.000 0.279 242 E C -1.024 175.651 176.600 0.125 0.000 1.018 242 E CA -1.087 55.299 56.400 -0.024 0.000 0.816 242 E CB 1.875 31.513 29.700 -0.103 0.000 1.356 242 E HN 1.372 nan 8.360 nan 0.000 0.462 243 F N -2.174 117.715 119.950 -0.100 0.000 2.713 243 F HA 0.761 5.554 4.527 0.444 0.000 0.311 243 F C -1.406 174.302 175.800 -0.153 0.000 1.141 243 F CA -1.158 56.783 58.000 -0.097 0.000 0.939 243 F CB 1.640 40.600 39.000 -0.066 0.000 1.325 243 F HN 0.371 nan 8.300 nan 0.000 0.453 244 K N 1.298 121.709 120.400 0.019 0.000 2.318 244 K HA 0.755 5.342 4.320 0.445 0.000 0.249 244 K C -1.777 174.817 176.600 -0.009 0.000 0.942 244 K CA -1.263 54.949 56.287 -0.125 0.000 0.808 244 K CB 3.025 35.465 32.500 -0.099 0.000 1.189 244 K HN 0.529 nan 8.250 nan 0.000 0.428 245 V N 3.452 123.299 119.914 -0.111 0.000 2.305 245 V HA 0.226 4.613 4.120 0.445 0.000 0.275 245 V C -2.473 173.580 176.094 -0.068 0.000 1.020 245 V CA -2.069 60.203 62.300 -0.046 0.000 0.811 245 V CB 1.001 32.782 31.823 -0.070 0.000 1.031 245 V HN 0.612 nan 8.190 nan 0.000 0.439 246 P HA 0.179 nan 4.420 nan 0.000 0.267 246 P C 1.086 178.382 177.300 -0.007 0.000 1.205 246 P CA -0.095 62.990 63.100 -0.025 0.000 0.765 246 P CB 0.604 32.302 31.700 -0.002 0.000 0.828 247 M N 2.518 122.118 119.600 0.002 0.000 2.279 247 M HA -0.129 4.617 4.480 0.445 0.000 0.264 247 M C 1.313 177.708 176.300 0.158 0.000 1.062 247 M CA 1.640 56.984 55.300 0.074 0.000 1.099 247 M CB -1.381 31.283 32.600 0.107 0.000 1.394 247 M HN 0.419 nan 8.290 nan 0.000 0.426 248 N N 0.247 119.008 118.700 0.101 0.000 2.550 248 N HA -0.084 4.923 4.740 0.445 0.000 0.186 248 N C 0.883 176.466 175.510 0.122 0.000 1.110 248 N CA 1.421 54.545 53.050 0.124 0.000 0.912 248 N CB -0.963 37.562 38.487 0.064 0.000 0.968 248 N HN 0.429 nan 8.380 nan 0.000 0.448 249 T N -3.605 110.999 114.554 0.083 0.000 3.132 249 T HA 0.347 4.964 4.350 0.445 0.000 0.274 249 T C 0.157 174.878 174.700 0.036 0.000 1.011 249 T CA -0.575 61.564 62.100 0.065 0.000 0.899 249 T CB -0.276 68.618 68.868 0.045 0.000 1.089 249 T HN -0.119 nan 8.240 nan 0.000 0.543 250 V N 2.573 122.480 119.914 -0.012 0.000 2.607 250 V HA 0.369 4.756 4.120 0.445 0.000 0.289 250 V C 0.061 176.067 176.094 -0.147 0.000 1.053 250 V CA -0.776 61.419 62.300 -0.174 0.000 0.996 250 V CB 1.331 32.861 31.823 -0.489 0.000 0.995 250 V HN 0.416 nan 8.190 nan 0.000 0.476 251 D N 3.023 123.377 120.400 -0.077 0.000 2.393 251 D HA 0.212 5.119 4.640 0.445 0.000 0.232 251 D C 0.471 176.812 176.300 0.069 0.000 1.192 251 D CA -0.166 53.881 54.000 0.078 0.000 0.882 251 D CB 0.425 41.299 40.800 0.123 0.000 1.038 251 D HN 0.374 nan 8.370 nan 0.000 0.499 252 F N 1.567 121.636 119.950 0.200 0.000 2.699 252 F HA 0.159 4.953 4.527 0.445 0.000 0.298 252 F C 2.448 178.383 175.800 0.225 0.000 1.154 252 F CA 0.400 58.548 58.000 0.247 0.000 1.457 252 F CB 0.347 39.535 39.000 0.312 0.000 1.106 252 F HN 0.521 nan 8.300 nan 0.000 0.585 253 G N -1.815 107.139 108.800 0.256 0.000 2.813 253 G HA2 0.025 4.252 3.960 0.445 0.000 0.209 253 G HA3 0.025 4.252 3.960 0.445 0.000 0.209 253 G C -0.283 174.383 174.900 -0.391 0.000 1.150 253 G CA 0.249 45.314 45.100 -0.058 0.000 0.785 253 G HN 0.348 nan 8.290 nan 0.000 0.535 254 H N -2.256 116.884 119.070 0.117 0.000 2.961 254 H HA 0.435 5.257 4.556 0.445 0.000 0.371 254 H C -0.784 174.576 175.328 0.055 0.000 1.190 254 H CA -0.945 55.146 56.048 0.072 0.000 1.138 254 H CB 1.791 31.577 29.762 0.041 0.000 1.816 254 H HN -0.096 nan 8.280 nan 0.000 0.551 255 V N 2.129 122.136 119.914 0.154 0.000 2.599 255 V HA 0.067 4.454 4.120 0.445 0.000 0.300 255 V C 0.342 176.458 176.094 0.037 0.000 1.034 255 V CA 0.381 62.727 62.300 0.077 0.000 1.115 255 V CB 0.591 32.441 31.823 0.044 0.000 0.934 255 V HN 0.797 nan 8.190 nan 0.000 0.485 256 T N 5.391 119.942 114.554 -0.006 0.000 2.799 256 T HA 0.556 5.173 4.350 0.445 0.000 0.286 256 T C -0.269 174.323 174.700 -0.179 0.000 0.973 256 T CA -0.437 61.622 62.100 -0.069 0.000 1.035 256 T CB 1.013 69.852 68.868 -0.048 0.000 0.932 256 T HN 0.964 nan 8.240 nan 0.000 0.469 257 E N 2.435 122.492 120.200 -0.238 0.000 2.291 257 E HA 0.541 5.158 4.350 0.445 0.000 0.276 257 E C -1.073 175.311 176.600 -0.361 0.000 0.896 257 E CA -0.922 55.263 56.400 -0.358 0.000 0.774 257 E CB 1.313 30.879 29.700 -0.223 0.000 1.227 257 E HN 0.735 nan 8.360 nan 0.000 0.413 258 E N 1.826 121.701 120.200 -0.542 0.000 2.423 258 E HA 0.474 5.091 4.350 0.445 0.000 0.280 258 E C -1.362 175.057 176.600 -0.302 0.000 1.030 258 E CA -1.181 55.036 56.400 -0.305 0.000 0.812 258 E CB 0.837 30.433 29.700 -0.174 0.000 1.313 258 E HN 0.437 nan 8.360 nan 0.000 0.456 259 W N 1.004 122.240 121.300 -0.105 0.000 2.351 259 W HA 0.457 5.382 4.660 0.442 0.000 0.311 259 W C 0.106 176.546 176.519 -0.132 0.000 1.168 259 W CA -0.513 56.789 57.345 -0.071 0.000 1.200 259 W CB 1.317 30.744 29.460 -0.055 0.000 1.221 259 W HN 0.089 nan 8.180 nan 0.000 0.519 260 R N 2.181 122.692 120.500 0.018 0.000 2.561 260 R HA 0.212 4.819 4.340 0.445 0.000 0.297 260 R C -1.206 174.956 176.300 -0.230 0.000 0.969 260 R CA -1.113 54.784 56.100 -0.337 0.000 0.879 260 R CB 1.560 31.135 30.300 -1.209 0.000 1.178 260 R HN 0.498 nan 8.270 nan 0.000 0.445 261 D N 2.361 122.680 120.400 -0.134 0.000 2.425 261 D HA 0.123 5.029 4.640 0.445 0.000 0.247 261 D C 0.256 176.546 176.300 -0.017 0.000 1.147 261 D CA 0.116 54.092 54.000 -0.040 0.000 0.879 261 D CB 0.777 41.561 40.800 -0.027 0.000 1.179 261 D HN 0.143 nan 8.370 nan 0.000 0.456 262 L N 3.114 124.377 121.223 0.068 0.000 2.410 262 L HA 0.095 4.702 4.340 0.445 0.000 0.273 262 L C 0.662 177.578 176.870 0.077 0.000 1.152 262 L CA -0.235 54.683 54.840 0.131 0.000 0.855 262 L CB 0.240 42.372 42.059 0.122 0.000 1.129 262 L HN 0.255 nan 8.230 nan 0.000 0.463 263 Q N 1.941 121.794 119.800 0.089 0.000 2.226 263 Q HA 0.355 4.962 4.340 0.445 0.000 0.256 263 Q C -0.373 175.642 176.000 0.025 0.000 0.962 263 Q CA -0.630 55.202 55.803 0.049 0.000 0.887 263 Q CB 1.936 30.708 28.738 0.058 0.000 1.282 263 Q HN 0.579 nan 8.270 nan 0.000 0.449 264 S N 0.621 116.328 115.700 0.013 0.000 2.558 264 S HA 0.449 5.186 4.470 0.445 0.000 0.288 264 S C 0.119 174.716 174.600 -0.005 0.000 1.318 264 S CA 0.384 58.584 58.200 -0.000 0.000 1.056 264 S CB 0.308 63.510 63.200 0.003 0.000 0.853 264 S HN 0.811 nan 8.310 nan 0.000 0.505 265 A N 0.000 122.808 122.820 -0.020 0.000 2.254 265 A HA 0.000 4.587 4.320 0.445 0.000 0.244 265 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 265 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 265 A HN 0.000 nan 8.150 nan 0.000 0.486