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 3pse_1_A DATA FIRST_RESID -1 DATA SEQUENCE GPMDFLRSLD WTQVIAGQYV SNPRFNISDY FEIVRQPGDG NCFYHSIAEL DATA SEQUENCE TMPNKTDHSY HYIKRLTESA ARKYYQEEPE ARLVGLSLED YLKRMLSDNE DATA SEQUENCE WGSTLEASML AKEMGITIII WTVAASDEVE AGIKFGDGDV FTAVNLLHSG DATA SEQUENCE QTHFDALRIL PQFE 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 3.959 3.960 -0.001 0.000 0.244 -1 G C 0.000 175.030 174.900 0.216 0.000 0.946 -1 G CA 0.000 45.045 45.100 -0.091 0.000 0.502 0 P HA 0.358 nan 4.420 nan 0.000 0.281 0 P C 0.888 178.436 177.300 0.413 0.000 1.264 0 P CA -0.789 62.495 63.100 0.308 0.000 0.824 0 P CB 1.659 33.480 31.700 0.203 0.000 1.092 1 M N 1.739 121.563 119.600 0.373 0.000 2.394 1 M HA -0.071 4.409 4.480 -0.001 0.000 0.264 1 M C 1.719 178.160 176.300 0.235 0.000 1.073 1 M CA 2.429 57.947 55.300 0.362 0.000 1.111 1 M CB -1.741 31.015 32.600 0.260 0.000 1.401 1 M HN 0.485 nan 8.290 nan 0.000 0.448 2 D N -0.746 119.765 120.400 0.185 0.000 2.263 2 D HA -0.197 4.443 4.640 -0.001 0.000 0.208 2 D C 1.670 178.027 176.300 0.094 0.000 0.971 2 D CA 1.383 55.456 54.000 0.122 0.000 0.867 2 D CB -1.039 39.823 40.800 0.104 0.000 0.929 2 D HN 0.539 nan 8.370 nan 0.000 0.492 3 F N 0.391 120.321 119.950 -0.033 0.000 2.094 3 F HA 0.139 4.665 4.527 -0.001 0.000 0.291 3 F C 2.226 177.839 175.800 -0.311 0.000 1.109 3 F CA 0.881 58.772 58.000 -0.181 0.000 1.221 3 F CB -0.230 38.617 39.000 -0.255 0.000 1.014 3 F HN 0.062 nan 8.300 nan 0.000 0.473 4 L N 0.097 121.122 121.223 -0.329 0.000 2.187 4 L HA -0.196 4.143 4.340 -0.001 0.000 0.213 4 L C 2.517 179.247 176.870 -0.234 0.000 1.100 4 L CA 1.235 55.784 54.840 -0.485 0.000 0.765 4 L CB -0.515 41.301 42.059 -0.403 0.000 0.904 4 L HN 0.161 nan 8.230 nan 0.000 0.437 5 R N -0.385 120.124 120.500 0.016 0.000 2.193 5 R HA -0.061 4.278 4.340 -0.001 0.000 0.213 5 R C 1.887 178.184 176.300 -0.004 0.000 1.055 5 R CA 1.165 57.356 56.100 0.152 0.000 0.995 5 R CB 0.175 30.568 30.300 0.155 0.000 0.893 5 R HN 0.331 nan 8.270 nan 0.000 0.459 6 S N -0.609 114.996 115.700 -0.158 0.000 2.575 6 S HA 0.239 4.708 4.470 -0.001 0.000 0.237 6 S C 0.314 174.745 174.600 -0.281 0.000 0.975 6 S CA -0.597 57.501 58.200 -0.171 0.000 0.960 6 S CB 0.012 63.128 63.200 -0.141 0.000 0.822 6 S HN 0.057 nan 8.310 nan 0.000 0.472 7 L N 2.322 123.327 121.223 -0.364 0.000 2.485 7 L HA 0.259 4.598 4.340 -0.001 0.000 0.275 7 L C 0.194 176.834 176.870 -0.383 0.000 1.207 7 L CA 0.027 54.585 54.840 -0.471 0.000 0.855 7 L CB 0.190 41.956 42.059 -0.488 0.000 1.114 7 L HN 0.219 nan 8.230 nan 0.000 0.485 8 D N 2.588 122.723 120.400 -0.440 0.000 2.392 8 D HA 0.270 4.909 4.640 -0.001 0.000 0.228 8 D C -1.321 174.751 176.300 -0.379 0.000 1.074 8 D CA -0.266 53.563 54.000 -0.285 0.000 0.838 8 D CB 0.519 41.219 40.800 -0.166 0.000 1.067 8 D HN 0.129 nan 8.370 nan 0.000 0.511 9 W N 2.782 124.037 121.300 -0.075 0.000 2.391 9 W HA 0.378 5.037 4.660 -0.002 0.000 0.311 9 W C 0.157 176.685 176.519 0.015 0.000 1.087 9 W CA -0.724 56.582 57.345 -0.064 0.000 1.209 9 W CB 1.676 31.019 29.460 -0.195 0.000 1.273 9 W HN 0.123 nan 8.180 nan 0.000 0.482 10 T N 3.180 117.903 114.554 0.281 0.000 2.771 10 T HA 0.169 4.518 4.350 -0.001 0.000 0.281 10 T C -0.355 174.498 174.700 0.255 0.000 0.982 10 T CA -0.748 61.475 62.100 0.205 0.000 0.978 10 T CB 1.216 70.140 68.868 0.093 0.000 0.930 10 T HN 0.374 nan 8.240 nan 0.000 0.447 11 Q N 2.797 122.726 119.800 0.214 0.000 2.313 11 Q HA 0.231 4.571 4.340 -0.001 0.000 0.266 11 Q C 0.193 176.150 176.000 -0.072 0.000 0.989 11 Q CA -0.201 55.618 55.803 0.025 0.000 0.890 11 Q CB 0.604 29.347 28.738 0.009 0.000 1.200 11 Q HN 0.539 nan 8.270 nan 0.000 0.396 12 V N 5.328 125.132 119.914 -0.183 0.000 2.490 12 V HA 0.121 4.241 4.120 -0.001 0.000 0.238 12 V C 0.805 176.813 176.094 -0.145 0.000 1.056 12 V CA 1.095 63.315 62.300 -0.134 0.000 1.075 12 V CB 0.014 31.753 31.823 -0.139 0.000 0.746 12 V HN 0.831 nan 8.190 nan 0.000 0.479 13 I N -2.565 117.880 120.570 -0.210 0.000 3.264 13 I HA 0.839 5.009 4.170 -0.001 0.000 0.315 13 I C -0.073 175.898 176.117 -0.244 0.000 1.154 13 I CA -1.368 59.830 61.300 -0.170 0.000 0.962 13 I CB 1.816 39.743 38.000 -0.122 0.000 1.265 13 I HN -0.002 nan 8.210 nan 0.000 0.463 14 A N 1.770 124.488 122.820 -0.170 0.000 2.561 14 A HA 0.418 4.737 4.320 -0.001 0.000 0.251 14 A C 1.300 178.756 177.584 -0.214 0.000 1.062 14 A CA 0.896 52.833 52.037 -0.168 0.000 0.761 14 A CB -1.302 17.647 19.000 -0.085 0.000 0.986 14 A HN 2.070 nan 8.150 nan 0.000 0.510 15 G N 0.982 109.601 108.800 -0.302 0.000 2.176 15 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.253 15 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.253 15 G C 0.139 174.833 174.900 -0.343 0.000 0.979 15 G CA 0.671 45.644 45.100 -0.212 0.000 0.641 15 G HN 1.317 nan 8.290 nan 0.000 0.530 16 Q N -0.559 118.839 119.800 -0.671 0.000 2.323 16 Q HA 0.724 5.063 4.340 -0.001 0.000 0.271 16 Q C -1.179 174.326 176.000 -0.825 0.000 1.048 16 Q CA -1.015 54.435 55.803 -0.589 0.000 0.792 16 Q CB 1.450 29.987 28.738 -0.334 0.000 1.280 16 Q HN 0.316 nan 8.270 nan 0.000 0.441 17 Y N 0.666 120.801 120.300 -0.276 0.000 2.634 17 Y HA 0.777 5.327 4.550 -0.001 0.000 0.340 17 Y C -0.901 174.985 175.900 -0.024 0.000 1.058 17 Y CA -0.968 57.068 58.100 -0.108 0.000 1.081 17 Y CB 2.077 40.494 38.460 -0.070 0.000 1.295 17 Y HN 0.425 nan 8.280 nan 0.000 0.487 18 V N 0.563 120.664 119.914 0.311 0.000 3.049 18 V HA 0.823 4.942 4.120 -0.001 0.000 0.309 18 V C -1.305 174.883 176.094 0.157 0.000 1.148 18 V CA -0.347 62.081 62.300 0.213 0.000 0.990 18 V CB 2.266 34.118 31.823 0.047 0.000 1.039 18 V HN 0.794 nan 8.190 nan 0.000 0.430 19 S N 3.683 119.335 115.700 -0.080 0.000 2.541 19 S HA 0.590 5.059 4.470 -0.001 0.000 0.271 19 S C -0.977 173.524 174.600 -0.166 0.000 1.133 19 S CA -0.638 57.360 58.200 -0.336 0.000 0.876 19 S CB 1.541 64.088 63.200 -1.089 0.000 1.105 19 S HN 0.850 nan 8.310 nan 0.000 0.470 20 N N 3.297 121.934 118.700 -0.103 0.000 2.990 20 N HA 0.364 5.104 4.740 -0.001 0.000 0.288 20 N C -2.792 172.742 175.510 0.040 0.000 1.624 20 N CA -1.043 52.004 53.050 -0.006 0.000 0.961 20 N CB 1.016 39.502 38.487 -0.001 0.000 1.259 20 N HN 0.386 nan 8.380 nan 0.000 0.489 21 P HA 0.243 nan 4.420 nan 0.000 0.274 21 P C -0.508 176.971 177.300 0.297 0.000 1.246 21 P CA -0.398 62.847 63.100 0.241 0.000 0.795 21 P CB 0.817 32.779 31.700 0.436 0.000 1.006 22 R N 1.761 122.478 120.500 0.361 0.000 2.310 22 R HA 0.553 4.892 4.340 -0.001 0.000 0.316 22 R C -0.629 175.855 176.300 0.307 0.000 1.004 22 R CA -0.395 55.840 56.100 0.224 0.000 0.900 22 R CB -0.345 30.031 30.300 0.127 0.000 1.152 22 R HN 0.688 nan 8.270 nan 0.000 0.513 23 F N -0.956 119.004 119.950 0.016 0.000 2.773 23 F HA 0.495 5.022 4.527 -0.001 0.000 0.314 23 F C -1.195 174.594 175.800 -0.020 0.000 1.160 23 F CA -1.327 56.633 58.000 -0.066 0.000 0.920 23 F CB 1.265 40.153 39.000 -0.187 0.000 1.323 23 F HN -0.017 nan 8.300 nan 0.000 0.457 24 N N 2.235 120.974 118.700 0.066 0.000 2.438 24 N HA 0.331 5.070 4.740 -0.001 0.000 0.282 24 N C 1.071 176.653 175.510 0.120 0.000 1.037 24 N CA -0.598 52.431 53.050 -0.034 0.000 0.942 24 N CB 1.924 40.410 38.487 -0.002 0.000 1.136 24 N HN 0.595 nan 8.380 nan 0.000 0.481 25 I N 0.733 121.289 120.570 -0.022 0.000 2.113 25 I HA -0.261 3.909 4.170 -0.001 0.000 0.242 25 I C 1.646 177.933 176.117 0.283 0.000 1.064 25 I CA 1.549 62.941 61.300 0.153 0.000 1.320 25 I CB -0.996 37.009 38.000 0.008 0.000 1.028 25 I HN 0.397 nan 8.210 nan 0.000 0.406 26 S N 0.427 116.208 115.700 0.135 0.000 2.603 26 S HA -0.090 4.379 4.470 -0.001 0.000 0.229 26 S C 1.258 175.881 174.600 0.040 0.000 0.972 26 S CA 0.509 58.769 58.200 0.100 0.000 0.935 26 S CB -0.226 63.002 63.200 0.046 0.000 0.769 26 S HN 0.424 nan 8.310 nan 0.000 0.536 27 D N 0.023 120.421 120.400 -0.004 0.000 2.289 27 D HA 0.056 4.695 4.640 -0.001 0.000 0.207 27 D C 0.652 176.573 176.300 -0.632 0.000 0.966 27 D CA 0.924 54.749 54.000 -0.291 0.000 0.868 27 D CB 0.082 40.644 40.800 -0.397 0.000 0.943 27 D HN 0.522 nan 8.370 nan 0.000 0.514 28 Y N -1.950 118.247 120.300 -0.172 0.000 2.425 28 Y HA 0.267 4.817 4.550 -0.001 0.000 0.261 28 Y C 0.185 175.795 175.900 -0.484 0.000 1.084 28 Y CA -0.384 57.380 58.100 -0.559 0.000 1.248 28 Y CB 0.694 38.614 38.460 -0.899 0.000 1.270 28 Y HN -0.244 nan 8.280 nan 0.000 0.524 29 F N 0.867 120.887 119.950 0.117 0.000 2.561 29 F HA 0.366 4.892 4.527 -0.001 0.000 0.321 29 F C 0.060 175.911 175.800 0.085 0.000 1.065 29 F CA -1.452 56.610 58.000 0.103 0.000 0.934 29 F CB 1.414 40.456 39.000 0.071 0.000 1.215 29 F HN -0.266 nan 8.300 nan 0.000 0.471 30 E N 3.024 123.407 120.200 0.304 0.000 2.174 30 E HA 0.369 4.718 4.350 -0.001 0.000 0.282 30 E C -1.042 175.663 176.600 0.175 0.000 0.992 30 E CA -0.418 56.096 56.400 0.190 0.000 0.803 30 E CB 0.805 30.592 29.700 0.145 0.000 1.090 30 E HN 0.557 nan 8.360 nan 0.000 0.396 31 I N 4.930 125.569 120.570 0.115 0.000 2.379 31 I HA 0.075 4.244 4.170 -0.001 0.000 0.290 31 I C -0.378 175.771 176.117 0.053 0.000 1.063 31 I CA -0.655 60.689 61.300 0.073 0.000 1.351 31 I CB 1.123 39.148 38.000 0.041 0.000 1.410 31 I HN 0.317 nan 8.210 nan 0.000 0.505 32 V N 7.475 127.421 119.914 0.053 0.000 2.320 32 V HA 0.249 4.368 4.120 -0.001 0.000 0.265 32 V C 0.595 176.698 176.094 0.015 0.000 1.048 32 V CA -0.848 61.474 62.300 0.036 0.000 0.865 32 V CB 0.207 32.058 31.823 0.046 0.000 1.043 32 V HN 0.617 nan 8.190 nan 0.000 0.474 33 R N 3.696 124.193 120.500 -0.005 0.000 2.623 33 R HA 0.272 4.611 4.340 -0.001 0.000 0.271 33 R C -0.143 176.132 176.300 -0.042 0.000 1.043 33 R CA -0.147 55.937 56.100 -0.028 0.000 1.083 33 R CB 0.494 30.767 30.300 -0.045 0.000 0.974 33 R HN 0.580 nan 8.270 nan 0.000 0.436 34 Q N 2.013 121.784 119.800 -0.048 0.000 2.297 34 Q HA 0.302 4.642 4.340 -0.001 0.000 0.268 34 Q C -1.525 174.400 176.000 -0.125 0.000 1.045 34 Q CA -2.178 53.576 55.803 -0.082 0.000 0.861 34 Q CB 0.726 29.460 28.738 -0.007 0.000 1.344 34 Q HN 0.195 nan 8.270 nan 0.000 0.452 35 P HA -0.188 nan 4.420 nan 0.000 0.218 35 P C 0.403 177.644 177.300 -0.098 0.000 1.154 35 P CA 2.340 65.312 63.100 -0.214 0.000 0.872 35 P CB 0.203 31.669 31.700 -0.390 0.000 0.790 36 G N -1.232 107.539 108.800 -0.048 0.000 2.141 36 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.242 36 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.242 36 G C -0.046 174.865 174.900 0.020 0.000 0.982 36 G CA 0.303 45.397 45.100 -0.009 0.000 0.662 36 G HN 0.521 nan 8.290 nan 0.000 0.527 37 D N -0.446 119.971 120.400 0.028 0.000 2.440 37 D HA 0.495 5.134 4.640 -0.001 0.000 0.269 37 D C 1.660 177.998 176.300 0.062 0.000 1.249 37 D CA 0.117 54.153 54.000 0.061 0.000 1.055 37 D CB -0.299 40.538 40.800 0.061 0.000 1.104 37 D HN 0.465 nan 8.370 nan 0.000 0.561 38 G N -1.698 107.176 108.800 0.124 0.000 3.061 38 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.208 38 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.208 38 G C 0.384 175.350 174.900 0.111 0.000 1.175 38 G CA -0.165 45.050 45.100 0.192 0.000 0.812 38 G HN 0.519 nan 8.290 nan 0.000 0.523 39 N N -0.693 118.004 118.700 -0.005 0.000 2.187 39 N HA 0.043 4.782 4.740 -0.001 0.000 0.212 39 N C 2.010 177.470 175.510 -0.082 0.000 1.152 39 N CA 0.214 53.170 53.050 -0.155 0.000 0.872 39 N CB 0.259 38.234 38.487 -0.853 0.000 1.025 39 N HN 0.402 nan 8.380 nan 0.000 0.514 40 C N -0.458 118.896 119.300 0.090 0.000 2.403 40 C HA -0.099 4.361 4.460 -0.001 0.000 0.279 40 C C 2.271 177.313 174.990 0.085 0.000 1.269 40 C CA 0.033 59.151 59.018 0.166 0.000 1.774 40 C CB -1.669 26.152 27.740 0.136 0.000 1.993 40 C HN 0.409 nan 8.230 nan 0.000 0.496 41 F N 1.807 121.648 119.950 -0.181 0.000 2.075 41 F HA -0.062 4.465 4.527 -0.000 0.000 0.297 41 F C 2.343 177.851 175.800 -0.487 0.000 1.113 41 F CA 1.767 59.416 58.000 -0.585 0.000 1.218 41 F CB -0.719 37.703 39.000 -0.964 0.000 0.984 41 F HN 0.225 nan 8.300 nan 0.000 0.472 42 Y N -0.509 119.693 120.300 -0.165 0.000 2.293 42 Y HA -0.194 4.355 4.550 -0.001 0.000 0.291 42 Y C 2.784 178.581 175.900 -0.172 0.000 1.137 42 Y CA 1.605 59.586 58.100 -0.198 0.000 1.202 42 Y CB -1.184 37.276 38.460 -0.001 0.000 0.990 42 Y HN 0.163 nan 8.280 nan 0.000 0.537 43 H N -0.706 118.373 119.070 0.016 0.000 2.353 43 H HA -0.120 4.436 4.556 -0.001 0.000 0.300 43 H C 2.320 177.617 175.328 -0.051 0.000 1.090 43 H CA 1.581 57.627 56.048 -0.005 0.000 1.327 43 H CB -0.417 29.310 29.762 -0.058 0.000 1.383 43 H HN 0.272 nan 8.280 nan 0.000 0.508 44 S N 0.652 116.345 115.700 -0.011 0.000 2.368 44 S HA -0.086 4.384 4.470 -0.001 0.000 0.225 44 S C 2.320 176.845 174.600 -0.126 0.000 1.030 44 S CA 0.783 58.941 58.200 -0.070 0.000 0.999 44 S CB -0.036 63.099 63.200 -0.108 0.000 0.844 44 S HN 0.224 nan 8.310 nan 0.000 0.459 45 I N 2.237 122.646 120.570 -0.269 0.000 2.163 45 I HA -0.161 4.008 4.170 -0.001 0.000 0.243 45 I C 2.743 178.827 176.117 -0.055 0.000 1.085 45 I CA 1.380 62.552 61.300 -0.213 0.000 1.347 45 I CB -1.865 35.954 38.000 -0.302 0.000 1.044 45 I HN 0.240 nan 8.210 nan 0.000 0.408 46 A N 0.556 123.382 122.820 0.009 0.000 1.933 46 A HA -0.244 4.076 4.320 -0.001 0.000 0.218 46 A C 2.280 179.902 177.584 0.062 0.000 1.175 46 A CA 1.878 53.959 52.037 0.073 0.000 0.628 46 A CB -0.630 18.461 19.000 0.152 0.000 0.814 46 A HN 0.439 nan 8.150 nan 0.000 0.444 47 E N 0.032 120.266 120.200 0.057 0.000 2.153 47 E HA -0.109 4.240 4.350 -0.001 0.000 0.194 47 E C 1.493 178.120 176.600 0.044 0.000 0.988 47 E CA 1.274 57.706 56.400 0.053 0.000 0.811 47 E CB -0.255 29.473 29.700 0.047 0.000 0.746 47 E HN 0.609 nan 8.360 nan 0.000 0.466 48 L N -0.628 120.614 121.223 0.032 0.000 2.616 48 L HA 0.203 4.542 4.340 -0.001 0.000 0.229 48 L C 1.556 178.447 176.870 0.035 0.000 1.110 48 L CA 0.900 55.764 54.840 0.040 0.000 0.884 48 L CB 0.301 42.384 42.059 0.040 0.000 1.115 48 L HN 0.227 nan 8.230 nan 0.000 0.481 49 T N -4.772 109.797 114.554 0.026 0.000 2.958 49 T HA 0.335 4.684 4.350 -0.001 0.000 0.256 49 T C 0.541 175.250 174.700 0.015 0.000 0.983 49 T CA -0.208 61.906 62.100 0.022 0.000 0.924 49 T CB 0.314 69.192 68.868 0.017 0.000 1.136 49 T HN -0.070 nan 8.240 nan 0.000 0.506 50 M N 3.284 122.895 119.600 0.018 0.000 2.294 50 M HA 0.518 4.997 4.480 -0.001 0.000 0.335 50 M C -2.637 173.668 176.300 0.007 0.000 1.079 50 M CA -2.319 52.980 55.300 -0.001 0.000 0.982 50 M CB 1.976 34.576 32.600 -0.001 0.000 1.651 50 M HN -0.061 nan 8.290 nan 0.000 0.437 51 P HA 0.118 nan 4.420 nan 0.000 0.274 51 P C -0.756 176.550 177.300 0.010 0.000 1.237 51 P CA -0.127 62.975 63.100 0.004 0.000 0.793 51 P CB 0.332 32.028 31.700 -0.006 0.000 0.977 52 N N -1.314 117.399 118.700 0.021 0.000 2.716 52 N HA -0.177 4.563 4.740 -0.001 0.000 0.250 52 N C 0.316 175.853 175.510 0.045 0.000 1.033 52 N CA 1.018 54.086 53.050 0.030 0.000 0.727 52 N CB -1.109 37.393 38.487 0.024 0.000 0.950 52 N HN 0.552 nan 8.380 nan 0.000 0.541 53 K N 1.463 121.893 120.400 0.050 0.000 2.451 53 K HA 0.087 4.406 4.320 -0.001 0.000 0.280 53 K C 0.725 177.375 176.600 0.083 0.000 1.020 53 K CA 0.571 56.903 56.287 0.074 0.000 1.008 53 K CB 0.509 33.053 32.500 0.072 0.000 0.917 53 K HN 0.435 nan 8.250 nan 0.000 0.478 54 T N -0.075 114.550 114.554 0.118 0.000 2.762 54 T HA 0.288 4.637 4.350 -0.001 0.000 0.272 54 T C 0.300 175.070 174.700 0.116 0.000 0.982 54 T CA -0.667 61.500 62.100 0.112 0.000 1.013 54 T CB 0.842 69.807 68.868 0.161 0.000 1.309 54 T HN 0.410 nan 8.240 nan 0.000 0.572 55 D N -0.600 119.812 120.400 0.020 0.000 2.319 55 D HA 0.171 4.811 4.640 -0.001 0.000 0.230 55 D C 0.652 176.935 176.300 -0.029 0.000 1.094 55 D CA 0.517 54.484 54.000 -0.055 0.000 0.856 55 D CB -0.151 40.507 40.800 -0.237 0.000 0.915 55 D HN 0.669 nan 8.370 nan 0.000 0.517 56 H N -1.790 117.460 119.070 0.300 0.000 2.893 56 H HA 0.240 4.796 4.556 -0.001 0.000 0.270 56 H C 1.867 177.253 175.328 0.097 0.000 1.095 56 H CA 0.033 56.211 56.048 0.217 0.000 1.186 56 H CB 0.658 30.540 29.762 0.200 0.000 1.562 56 H HN -0.130 nan 8.280 nan 0.000 0.536 57 S N 0.758 116.635 115.700 0.296 0.000 2.402 57 S HA -0.266 4.203 4.470 -0.001 0.000 0.233 57 S C 1.726 176.453 174.600 0.213 0.000 1.030 57 S CA 1.672 60.053 58.200 0.301 0.000 1.003 57 S CB -0.469 62.878 63.200 0.245 0.000 0.813 57 S HN 0.740 nan 8.310 nan 0.000 0.477 58 Y N 0.571 120.903 120.300 0.053 0.000 2.556 58 Y HA -0.097 4.452 4.550 -0.001 0.000 0.290 58 Y C 1.967 177.796 175.900 -0.119 0.000 1.149 58 Y CA 1.150 59.206 58.100 -0.073 0.000 1.329 58 Y CB -0.851 37.408 38.460 -0.334 0.000 0.975 58 Y HN 0.306 nan 8.280 nan 0.000 0.561 59 H N -0.319 118.326 119.070 -0.707 0.000 2.389 59 H HA -0.139 4.416 4.556 -0.001 0.000 0.299 59 H C 1.488 176.590 175.328 -0.377 0.000 1.081 59 H CA 1.901 57.556 56.048 -0.656 0.000 1.345 59 H CB -0.605 28.750 29.762 -0.678 0.000 1.393 59 H HN 0.551 nan 8.280 nan 0.000 0.520 60 Y N 0.050 120.336 120.300 -0.023 0.000 2.242 60 Y HA -0.157 4.392 4.550 -0.001 0.000 0.291 60 Y C 2.538 178.448 175.900 0.017 0.000 1.137 60 Y CA 0.320 58.422 58.100 0.003 0.000 1.181 60 Y CB -0.061 38.410 38.460 0.018 0.000 0.989 60 Y HN 0.108 nan 8.280 nan 0.000 0.527 61 I N 0.477 121.153 120.570 0.178 0.000 2.252 61 I HA -0.247 3.923 4.170 -0.001 0.000 0.245 61 I C 1.976 178.176 176.117 0.138 0.000 1.102 61 I CA 1.488 62.894 61.300 0.177 0.000 1.385 61 I CB -1.118 37.021 38.000 0.231 0.000 1.064 61 I HN 0.225 nan 8.210 nan 0.000 0.414 62 K N 0.304 120.691 120.400 -0.022 0.000 2.148 62 K HA -0.105 4.214 4.320 -0.001 0.000 0.204 62 K C 2.236 178.808 176.600 -0.048 0.000 1.050 62 K CA 0.901 57.087 56.287 -0.167 0.000 0.942 62 K CB -0.095 32.185 32.500 -0.366 0.000 0.724 62 K HN 0.274 nan 8.250 nan 0.000 0.446 63 R N 0.851 121.335 120.500 -0.027 0.000 2.081 63 R HA -0.064 4.275 4.340 -0.001 0.000 0.235 63 R C 2.343 178.673 176.300 0.049 0.000 1.131 63 R CA 1.135 57.231 56.100 -0.006 0.000 0.960 63 R CB -0.411 29.878 30.300 -0.019 0.000 0.856 63 R HN 0.152 nan 8.270 nan 0.000 0.436 64 L N 0.064 121.340 121.223 0.089 0.000 2.079 64 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 64 L C 2.172 179.122 176.870 0.134 0.000 1.081 64 L CA 1.420 56.328 54.840 0.113 0.000 0.752 64 L CB -0.618 41.518 42.059 0.129 0.000 0.896 64 L HN 0.288 nan 8.230 nan 0.000 0.433 65 T N -1.402 113.243 114.554 0.152 0.000 2.904 65 T HA -0.183 4.167 4.350 -0.001 0.000 0.267 65 T C 1.731 176.537 174.700 0.176 0.000 1.059 65 T CA 1.123 63.344 62.100 0.203 0.000 1.137 65 T CB -0.031 69.009 68.868 0.288 0.000 0.879 65 T HN 0.408 nan 8.240 nan 0.000 0.467 66 E N 1.617 121.881 120.200 0.106 0.000 2.051 66 E HA -0.168 4.182 4.350 -0.001 0.000 0.192 66 E C 2.337 178.985 176.600 0.080 0.000 0.991 66 E CA 1.619 58.066 56.400 0.078 0.000 0.799 66 E CB -0.102 29.609 29.700 0.018 0.000 0.748 66 E HN 0.589 nan 8.360 nan 0.000 0.449 67 S N 0.464 116.207 115.700 0.071 0.000 2.406 67 S HA -0.012 4.458 4.470 -0.001 0.000 0.228 67 S C 2.219 176.862 174.600 0.071 0.000 1.020 67 S CA 0.827 59.058 58.200 0.053 0.000 0.965 67 S CB -0.222 63.006 63.200 0.047 0.000 0.798 67 S HN 0.407 nan 8.310 nan 0.000 0.488 68 A N 2.627 125.533 122.820 0.143 0.000 1.865 68 A HA 0.164 4.484 4.320 -0.001 0.000 0.217 68 A C 2.620 180.340 177.584 0.228 0.000 1.191 68 A CA 2.131 54.318 52.037 0.250 0.000 0.623 68 A CB -1.685 17.475 19.000 0.268 0.000 0.826 68 A HN 0.938 nan 8.150 nan 0.000 0.444 69 A N -0.321 122.621 122.820 0.203 0.000 1.917 69 A HA -0.227 4.092 4.320 -0.001 0.000 0.219 69 A C 2.240 179.893 177.584 0.115 0.000 1.182 69 A CA 1.765 53.917 52.037 0.192 0.000 0.633 69 A CB -0.532 18.614 19.000 0.244 0.000 0.819 69 A HN 0.585 nan 8.150 nan 0.000 0.448 70 R N -0.316 120.215 120.500 0.052 0.000 2.096 70 R HA -0.118 4.222 4.340 -0.001 0.000 0.235 70 R C 2.078 178.332 176.300 -0.077 0.000 1.127 70 R CA 1.690 57.790 56.100 -0.000 0.000 0.968 70 R CB -0.248 30.044 30.300 -0.013 0.000 0.861 70 R HN 0.570 nan 8.270 nan 0.000 0.440 71 K N -1.021 119.256 120.400 -0.204 0.000 2.186 71 K HA -0.054 4.265 4.320 -0.001 0.000 0.202 71 K C 1.001 177.275 176.600 -0.544 0.000 1.052 71 K CA 1.122 57.101 56.287 -0.512 0.000 0.965 71 K CB 0.223 32.136 32.500 -0.979 0.000 0.746 71 K HN 0.215 nan 8.250 nan 0.000 0.457 72 Y N -2.266 118.063 120.300 0.048 0.000 2.512 72 Y HA 0.072 4.621 4.550 -0.001 0.000 0.268 72 Y C 1.818 177.726 175.900 0.012 0.000 1.102 72 Y CA -1.093 57.021 58.100 0.022 0.000 1.261 72 Y CB -0.440 38.028 38.460 0.013 0.000 1.250 72 Y HN -0.030 nan 8.280 nan 0.000 0.506 73 Y N 1.882 122.198 120.300 0.027 0.000 2.102 73 Y HA -0.386 4.163 4.550 -0.001 0.000 0.280 73 Y C 2.131 177.982 175.900 -0.082 0.000 1.178 73 Y CA 2.365 60.404 58.100 -0.102 0.000 1.146 73 Y CB -0.295 38.042 38.460 -0.206 0.000 0.968 73 Y HN 0.155 nan 8.280 nan 0.000 0.504 74 Q N -0.559 119.229 119.800 -0.020 0.000 2.291 74 Q HA -0.170 4.170 4.340 -0.001 0.000 0.205 74 Q C 1.372 177.289 176.000 -0.138 0.000 0.970 74 Q CA 1.701 57.441 55.803 -0.104 0.000 0.876 74 Q CB 0.065 28.814 28.738 0.017 0.000 0.935 74 Q HN 0.552 nan 8.270 nan 0.000 0.455 75 E N -0.045 120.108 120.200 -0.078 0.000 2.474 75 E HA 0.032 4.381 4.350 -0.001 0.000 0.195 75 E C -0.456 176.093 176.600 -0.085 0.000 1.039 75 E CA 0.110 56.478 56.400 -0.054 0.000 0.881 75 E CB 0.408 30.119 29.700 0.018 0.000 0.970 75 E HN 0.151 nan 8.360 nan 0.000 0.486 76 E N 1.126 121.233 120.200 -0.155 0.000 2.338 76 E HA 0.058 4.408 4.350 -0.001 0.000 0.272 76 E C -1.700 174.793 176.600 -0.178 0.000 1.029 76 E CA -1.762 54.542 56.400 -0.159 0.000 0.872 76 E CB 0.824 30.405 29.700 -0.198 0.000 1.015 76 E HN -0.039 nan 8.360 nan 0.000 0.417 77 P HA -0.083 nan 4.420 nan 0.000 0.219 77 P C 0.639 177.881 177.300 -0.097 0.000 1.150 77 P CA 1.045 64.089 63.100 -0.093 0.000 0.814 77 P CB 0.365 32.032 31.700 -0.056 0.000 0.787 78 E N -0.428 119.712 120.200 -0.099 0.000 2.427 78 E HA 0.024 4.374 4.350 -0.001 0.000 0.196 78 E C 1.883 178.408 176.600 -0.125 0.000 1.028 78 E CA 0.492 56.843 56.400 -0.081 0.000 0.864 78 E CB -0.321 29.348 29.700 -0.050 0.000 0.813 78 E HN 0.179 nan 8.360 nan 0.000 0.514 79 A N 1.618 124.284 122.820 -0.258 0.000 2.070 79 A HA -0.167 4.153 4.320 -0.001 0.000 0.220 79 A C 2.009 179.453 177.584 -0.232 0.000 1.159 79 A CA 0.922 52.698 52.037 -0.436 0.000 0.656 79 A CB -0.248 18.129 19.000 -1.039 0.000 0.800 79 A HN 0.100 nan 8.150 nan 0.000 0.453 80 R N -0.504 119.900 120.500 -0.160 0.000 2.153 80 R HA 0.117 4.456 4.340 -0.001 0.000 0.218 80 R C 1.821 178.100 176.300 -0.036 0.000 1.072 80 R CA 0.886 56.936 56.100 -0.083 0.000 0.990 80 R CB -0.409 29.846 30.300 -0.074 0.000 0.889 80 R HN 0.474 nan 8.270 nan 0.000 0.452 81 L N 0.313 121.516 121.223 -0.033 0.000 2.017 81 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 81 L C 2.410 179.294 176.870 0.023 0.000 1.073 81 L CA 1.181 56.019 54.840 -0.004 0.000 0.745 81 L CB -0.662 41.396 42.059 -0.002 0.000 0.894 81 L HN 0.000 nan 8.230 nan 0.000 0.432 82 V N 0.146 120.087 119.914 0.044 0.000 2.255 82 V HA -0.200 3.919 4.120 -0.001 0.000 0.247 82 V C 1.748 177.906 176.094 0.107 0.000 1.051 82 V CA 1.898 64.264 62.300 0.109 0.000 1.018 82 V CB -1.218 30.734 31.823 0.216 0.000 0.641 82 V HN 0.777 nan 8.190 nan 0.000 0.445 83 G N -0.264 108.594 108.800 0.096 0.000 2.147 83 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.244 83 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.244 83 G C -0.148 174.822 174.900 0.117 0.000 1.005 83 G CA 0.421 45.569 45.100 0.080 0.000 0.713 83 G HN 0.447 nan 8.290 nan 0.000 0.515 84 L N 0.916 122.259 121.223 0.201 0.000 2.330 84 L HA 0.668 5.007 4.340 -0.001 0.000 0.271 84 L C 1.328 178.342 176.870 0.241 0.000 1.013 84 L CA -0.592 54.359 54.840 0.185 0.000 0.816 84 L CB 1.802 43.968 42.059 0.177 0.000 1.287 84 L HN 0.358 nan 8.230 nan 0.000 0.435 85 S N 0.783 116.572 115.700 0.149 0.000 2.580 85 S HA 0.031 4.500 4.470 -0.001 0.000 0.266 85 S C 0.901 175.555 174.600 0.089 0.000 1.354 85 S CA -0.544 57.741 58.200 0.141 0.000 1.008 85 S CB 0.724 63.968 63.200 0.073 0.000 0.898 85 S HN 0.593 nan 8.310 nan 0.000 0.555 86 L N 0.697 121.966 121.223 0.077 0.000 2.043 86 L HA -0.104 4.235 4.340 -0.001 0.000 0.212 86 L C 2.403 179.227 176.870 -0.077 0.000 1.075 86 L CA 1.968 56.751 54.840 -0.094 0.000 0.752 86 L CB -1.107 40.974 42.059 0.037 0.000 0.891 86 L HN 0.763 nan 8.230 nan 0.000 0.432 87 E N -0.241 119.948 120.200 -0.019 0.000 2.072 87 E HA -0.173 4.176 4.350 -0.001 0.000 0.190 87 E C 1.956 178.534 176.600 -0.037 0.000 0.982 87 E CA 1.266 57.651 56.400 -0.025 0.000 0.803 87 E CB -0.365 29.328 29.700 -0.012 0.000 0.755 87 E HN 0.590 nan 8.360 nan 0.000 0.453 88 D N 0.204 120.594 120.400 -0.016 0.000 2.117 88 D HA -0.168 4.471 4.640 -0.001 0.000 0.197 88 D C 1.879 178.151 176.300 -0.046 0.000 0.987 88 D CA 0.808 54.797 54.000 -0.018 0.000 0.829 88 D CB -0.513 40.296 40.800 0.016 0.000 0.961 88 D HN 0.216 nan 8.370 nan 0.000 0.460 89 Y N 1.513 121.703 120.300 -0.183 0.000 2.114 89 Y HA -0.214 4.336 4.550 -0.001 0.000 0.282 89 Y C 2.184 177.963 175.900 -0.202 0.000 1.165 89 Y CA 1.471 59.413 58.100 -0.262 0.000 1.148 89 Y CB -0.512 37.522 38.460 -0.709 0.000 0.972 89 Y HN -0.074 nan 8.280 nan 0.000 0.504 90 L N 0.426 121.478 121.223 -0.285 0.000 2.046 90 L HA -0.228 4.111 4.340 -0.001 0.000 0.208 90 L C 2.650 179.371 176.870 -0.249 0.000 1.077 90 L CA 1.978 56.648 54.840 -0.283 0.000 0.747 90 L CB -0.627 41.373 42.059 -0.098 0.000 0.896 90 L HN 0.198 nan 8.230 nan 0.000 0.432 91 K N 0.442 120.740 120.400 -0.170 0.000 2.152 91 K HA -0.254 4.065 4.320 -0.001 0.000 0.206 91 K C 2.291 178.807 176.600 -0.141 0.000 1.048 91 K CA 1.550 57.762 56.287 -0.125 0.000 0.933 91 K CB 0.011 32.462 32.500 -0.082 0.000 0.721 91 K HN 0.138 nan 8.250 nan 0.000 0.447 92 R N 0.000 120.386 120.500 -0.191 0.000 2.066 92 R HA -0.014 4.326 4.340 -0.001 0.000 0.224 92 R C 2.464 178.641 176.300 -0.206 0.000 1.122 92 R CA 1.100 57.097 56.100 -0.171 0.000 0.974 92 R CB -0.210 29.999 30.300 -0.152 0.000 0.871 92 R HN 0.217 nan 8.270 nan 0.000 0.435 93 M N 0.832 120.204 119.600 -0.380 0.000 2.159 93 M HA -0.125 4.354 4.480 -0.001 0.000 0.263 93 M C 1.484 177.671 176.300 -0.188 0.000 1.063 93 M CA 1.690 56.787 55.300 -0.339 0.000 1.110 93 M CB -0.207 31.997 32.600 -0.661 0.000 1.374 93 M HN 0.300 nan 8.290 nan 0.000 0.411 94 L N 0.667 121.779 121.223 -0.185 0.000 2.554 94 L HA 0.019 4.358 4.340 -0.001 0.000 0.226 94 L C 1.176 178.005 176.870 -0.068 0.000 1.137 94 L CA -0.164 54.603 54.840 -0.122 0.000 0.863 94 L CB -0.362 41.630 42.059 -0.112 0.000 0.985 94 L HN 0.303 nan 8.230 nan 0.000 0.451 95 S N -1.182 114.482 115.700 -0.060 0.000 2.580 95 S HA 0.141 4.611 4.470 -0.001 0.000 0.274 95 S C -0.119 174.497 174.600 0.026 0.000 1.329 95 S CA -1.044 57.144 58.200 -0.019 0.000 1.036 95 S CB 0.821 64.004 63.200 -0.029 0.000 0.919 95 S HN 0.031 nan 8.310 nan 0.000 0.515 96 D N 1.950 122.383 120.400 0.055 0.000 2.525 96 D HA 0.067 4.707 4.640 -0.001 0.000 0.235 96 D C 0.659 177.022 176.300 0.106 0.000 1.137 96 D CA 1.004 55.065 54.000 0.101 0.000 0.868 96 D CB -0.525 40.338 40.800 0.105 0.000 1.180 96 D HN 0.800 nan 8.370 nan 0.000 0.465 97 N N -0.463 118.316 118.700 0.133 0.000 2.753 97 N HA -0.263 4.477 4.740 -0.001 0.000 0.251 97 N C -0.466 175.203 175.510 0.265 0.000 1.097 97 N CA 0.716 53.875 53.050 0.181 0.000 0.786 97 N CB -0.650 37.940 38.487 0.171 0.000 1.137 97 N HN 0.450 nan 8.380 nan 0.000 0.566 98 E N 0.436 120.759 120.200 0.205 0.000 2.316 98 E HA 0.111 4.460 4.350 -0.001 0.000 0.275 98 E C -0.406 176.445 176.600 0.418 0.000 1.029 98 E CA -0.442 56.082 56.400 0.208 0.000 0.871 98 E CB 0.421 30.171 29.700 0.083 0.000 1.022 98 E HN 0.087 nan 8.360 nan 0.000 0.418 99 W N 3.091 124.454 121.300 0.105 0.000 2.181 99 W HA 0.376 5.035 4.660 -0.001 0.000 0.335 99 W C 0.992 177.564 176.519 0.088 0.000 1.310 99 W CA -0.599 56.820 57.345 0.123 0.000 1.226 99 W CB 0.269 29.788 29.460 0.098 0.000 1.155 99 W HN 0.611 nan 8.180 nan 0.000 0.565 100 G N 1.284 110.175 108.800 0.152 0.000 2.547 100 G HA2 0.603 4.563 3.960 -0.001 0.000 0.291 100 G HA3 0.603 4.563 3.960 -0.001 0.000 0.291 100 G C -0.586 174.011 174.900 -0.505 0.000 1.211 100 G CA -0.162 44.671 45.100 -0.445 0.000 0.950 100 G HN 0.626 nan 8.290 nan 0.000 0.504 101 S N -2.908 112.197 115.700 -0.992 0.000 2.655 101 S HA 0.390 4.859 4.470 -0.001 0.000 0.266 101 S C 1.100 175.355 174.600 -0.575 0.000 1.149 101 S CA 0.436 58.364 58.200 -0.453 0.000 0.818 101 S CB 0.748 63.876 63.200 -0.120 0.000 1.130 101 S HN 1.154 nan 8.310 nan 0.000 0.476 102 T N -0.049 114.376 114.554 -0.215 0.000 2.778 102 T HA -0.147 4.203 4.350 -0.001 0.000 0.269 102 T C 1.801 176.288 174.700 -0.354 0.000 1.050 102 T CA 1.661 63.642 62.100 -0.199 0.000 1.137 102 T CB -0.745 68.171 68.868 0.079 0.000 0.860 102 T HN 0.703 nan 8.240 nan 0.000 0.468 103 L N 1.682 122.775 121.223 -0.217 0.000 2.017 103 L HA -0.016 4.324 4.340 -0.001 0.000 0.208 103 L C 2.303 179.064 176.870 -0.181 0.000 1.073 103 L CA 1.864 56.605 54.840 -0.167 0.000 0.745 103 L CB -0.977 41.051 42.059 -0.052 0.000 0.894 103 L HN 0.107 nan 8.230 nan 0.000 0.432 104 E N 0.092 120.175 120.200 -0.196 0.000 2.106 104 E HA -0.079 4.270 4.350 -0.001 0.000 0.192 104 E C 2.242 178.800 176.600 -0.071 0.000 0.984 104 E CA 1.360 57.712 56.400 -0.079 0.000 0.806 104 E CB -0.605 29.037 29.700 -0.097 0.000 0.750 104 E HN 0.621 nan 8.360 nan 0.000 0.458 105 A N 0.409 123.096 122.820 -0.221 0.000 1.902 105 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 105 A C 2.313 179.548 177.584 -0.581 0.000 1.181 105 A CA 1.937 53.833 52.037 -0.234 0.000 0.623 105 A CB -0.883 17.926 19.000 -0.318 0.000 0.818 105 A HN 0.269 nan 8.150 nan 0.000 0.443 106 S N -0.693 114.492 115.700 -0.858 0.000 2.348 106 S HA -0.191 4.279 4.470 -0.001 0.000 0.221 106 S C 2.132 176.577 174.600 -0.258 0.000 1.033 106 S CA 1.928 59.767 58.200 -0.601 0.000 1.010 106 S CB -0.421 62.551 63.200 -0.380 0.000 0.891 106 S HN 0.540 nan 8.310 nan 0.000 0.442 107 M N 0.511 120.011 119.600 -0.167 0.000 2.175 107 M HA 0.003 4.482 4.480 -0.001 0.000 0.264 107 M C 2.191 178.474 176.300 -0.029 0.000 1.063 107 M CA 1.177 56.437 55.300 -0.067 0.000 1.119 107 M CB -0.421 32.233 32.600 0.089 0.000 1.377 107 M HN 0.321 nan 8.290 nan 0.000 0.415 108 L N -0.163 121.062 121.223 0.004 0.000 2.141 108 L HA -0.158 4.181 4.340 -0.001 0.000 0.209 108 L C 2.802 179.673 176.870 0.001 0.000 1.094 108 L CA 0.941 55.810 54.840 0.047 0.000 0.763 108 L CB -0.640 41.468 42.059 0.083 0.000 0.908 108 L HN 0.302 nan 8.230 nan 0.000 0.437 109 A N 0.158 122.950 122.820 -0.047 0.000 1.902 109 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 109 A C 2.290 179.839 177.584 -0.057 0.000 1.181 109 A CA 1.698 53.717 52.037 -0.029 0.000 0.623 109 A CB -0.288 18.717 19.000 0.008 0.000 0.818 109 A HN 0.327 nan 8.150 nan 0.000 0.443 110 K N -0.800 119.507 120.400 -0.155 0.000 2.025 110 K HA -0.161 4.158 4.320 -0.001 0.000 0.207 110 K C 2.142 178.699 176.600 -0.070 0.000 1.049 110 K CA 1.491 57.624 56.287 -0.257 0.000 0.933 110 K CB -0.129 31.886 32.500 -0.808 0.000 0.714 110 K HN 0.491 nan 8.250 nan 0.000 0.438 111 E N 1.035 121.255 120.200 0.032 0.000 2.110 111 E HA -0.127 4.223 4.350 -0.001 0.000 0.193 111 E C 1.305 177.968 176.600 0.104 0.000 0.988 111 E CA 1.488 57.990 56.400 0.170 0.000 0.804 111 E CB 0.081 29.896 29.700 0.193 0.000 0.745 111 E HN 0.221 nan 8.360 nan 0.000 0.458 112 M N -1.232 118.406 119.600 0.064 0.000 2.475 112 M HA 0.315 4.795 4.480 -0.001 0.000 0.283 112 M C 1.062 177.384 176.300 0.036 0.000 1.165 112 M CA 0.420 55.750 55.300 0.051 0.000 0.976 112 M CB 1.014 33.642 32.600 0.046 0.000 1.428 112 M HN 0.223 nan 8.290 nan 0.000 0.495 113 G N 2.687 111.505 108.800 0.030 0.000 2.309 113 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.286 113 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.286 113 G C 0.212 175.121 174.900 0.015 0.000 1.002 113 G CA 0.951 46.063 45.100 0.020 0.000 0.786 113 G HN 0.688 nan 8.290 nan 0.000 0.511 114 I N -3.449 117.130 120.570 0.015 0.000 3.062 114 I HA 0.832 5.001 4.170 -0.001 0.000 0.316 114 I C 0.132 176.257 176.117 0.013 0.000 1.041 114 I CA -0.976 60.333 61.300 0.016 0.000 1.069 114 I CB 1.801 39.812 38.000 0.020 0.000 1.300 114 I HN -0.060 nan 8.210 nan 0.000 0.518 115 T N 3.635 118.195 114.554 0.009 0.000 2.779 115 T HA 0.627 4.976 4.350 -0.001 0.000 0.280 115 T C -0.255 174.454 174.700 0.015 0.000 0.987 115 T CA -0.215 61.883 62.100 -0.002 0.000 0.966 115 T CB 1.117 69.951 68.868 -0.056 0.000 0.933 115 T HN 0.354 nan 8.240 nan 0.000 0.442 116 I N 3.661 124.266 120.570 0.058 0.000 2.433 116 I HA 0.505 4.674 4.170 -0.001 0.000 0.292 116 I C -0.543 175.619 176.117 0.077 0.000 1.001 116 I CA -0.883 60.468 61.300 0.084 0.000 1.119 116 I CB 1.691 39.757 38.000 0.110 0.000 1.289 116 I HN 0.458 nan 8.210 nan 0.000 0.438 117 I N 6.827 127.399 120.570 0.003 0.000 2.406 117 I HA 0.417 4.586 4.170 -0.001 0.000 0.290 117 I C -0.475 175.588 176.117 -0.089 0.000 0.999 117 I CA -0.443 60.764 61.300 -0.156 0.000 1.124 117 I CB 1.807 39.621 38.000 -0.309 0.000 1.289 117 I HN 0.366 nan 8.210 nan 0.000 0.441 118 I N 5.315 125.849 120.570 -0.061 0.000 2.312 118 I HA 0.223 4.393 4.170 -0.001 0.000 0.290 118 I C -1.028 175.053 176.117 -0.059 0.000 1.008 118 I CA -0.281 61.072 61.300 0.089 0.000 1.226 118 I CB 0.756 38.925 38.000 0.283 0.000 1.371 118 I HN 0.463 nan 8.210 nan 0.000 0.468 119 W N 5.231 126.616 121.300 0.142 0.000 2.361 119 W HA 0.413 5.072 4.660 -0.001 0.000 0.309 119 W C 0.377 176.941 176.519 0.075 0.000 1.122 119 W CA -0.576 56.822 57.345 0.088 0.000 1.208 119 W CB 1.632 31.102 29.460 0.016 0.000 1.246 119 W HN 0.364 nan 8.180 nan 0.000 0.490 120 T N 0.401 115.117 114.554 0.270 0.000 2.829 120 T HA 0.656 5.006 4.350 -0.001 0.000 0.282 120 T C -0.594 174.179 174.700 0.122 0.000 0.990 120 T CA -0.885 61.328 62.100 0.189 0.000 1.028 120 T CB 1.167 70.117 68.868 0.136 0.000 0.951 120 T HN 0.423 nan 8.240 nan 0.000 0.460 121 V N 0.514 120.474 119.914 0.077 0.000 2.588 121 V HA 0.874 4.994 4.120 -0.001 0.000 0.304 121 V C 0.785 176.886 176.094 0.012 0.000 1.042 121 V CA -0.520 61.789 62.300 0.015 0.000 0.877 121 V CB 0.952 32.763 31.823 -0.021 0.000 0.996 121 V HN 1.086 nan 8.190 nan 0.000 0.425 122 A N 3.763 126.586 122.820 0.004 0.000 1.903 122 A HA 0.813 5.133 4.320 -0.001 0.000 0.213 122 A C 1.258 178.837 177.584 -0.008 0.000 1.185 122 A CA 1.060 53.099 52.037 0.004 0.000 0.628 122 A CB -0.173 18.831 19.000 0.006 0.000 0.830 122 A HN 2.063 nan 8.150 nan 0.000 0.446 123 A N -2.399 120.411 122.820 -0.015 0.000 2.539 123 A HA 0.663 4.983 4.320 -0.001 0.000 0.296 123 A C 0.426 177.994 177.584 -0.026 0.000 1.073 123 A CA 0.463 52.489 52.037 -0.018 0.000 0.700 123 A CB 0.594 19.585 19.000 -0.014 0.000 1.296 123 A HN 1.689 nan 8.150 nan 0.000 0.405 124 S N 0.051 115.736 115.700 -0.026 0.000 3.938 124 S HA -0.264 4.205 4.470 -0.001 0.000 0.624 124 S C 0.430 175.008 174.600 -0.038 0.000 2.186 124 S CA 2.271 60.453 58.200 -0.030 0.000 4.144 124 S CB -1.051 62.131 63.200 -0.030 0.000 0.230 124 S HN 1.942 nan 8.310 nan 0.000 0.755 125 D N 1.006 121.379 120.400 -0.045 0.000 2.623 125 D HA 0.263 4.903 4.640 -0.001 0.000 0.252 125 D C 0.097 176.333 176.300 -0.107 0.000 1.294 125 D CA -0.039 53.924 54.000 -0.061 0.000 0.824 125 D CB -0.237 40.538 40.800 -0.041 0.000 1.070 125 D HN 0.641 nan 8.370 nan 0.000 0.487 126 E N 1.151 121.293 120.200 -0.097 0.000 2.129 126 E HA 0.214 4.563 4.350 -0.001 0.000 0.283 126 E C -0.345 176.160 176.600 -0.158 0.000 1.080 126 E CA -0.522 55.800 56.400 -0.130 0.000 0.867 126 E CB 1.069 30.724 29.700 -0.076 0.000 1.056 126 E HN -0.116 nan 8.360 nan 0.000 0.404 127 V N 5.227 124.958 119.914 -0.305 0.000 2.557 127 V HA -0.103 4.016 4.120 -0.001 0.000 0.301 127 V C 1.345 177.388 176.094 -0.085 0.000 1.026 127 V CA 0.891 63.035 62.300 -0.260 0.000 1.137 127 V CB 1.006 32.467 31.823 -0.604 0.000 0.917 127 V HN 0.876 nan 8.190 nan 0.000 0.484 128 E N 4.258 124.459 120.200 0.001 0.000 2.162 128 E HA 0.357 4.706 4.350 -0.001 0.000 0.193 128 E C 0.578 177.212 176.600 0.057 0.000 0.953 128 E CA 0.825 57.239 56.400 0.024 0.000 0.849 128 E CB 0.603 30.319 29.700 0.027 0.000 0.810 128 E HN 0.814 nan 8.360 nan 0.000 0.470 129 A N -0.106 122.774 122.820 0.100 0.000 2.606 129 A HA 0.662 4.981 4.320 -0.001 0.000 0.293 129 A C -0.591 177.076 177.584 0.139 0.000 1.082 129 A CA -0.312 51.782 52.037 0.095 0.000 0.685 129 A CB 1.687 20.709 19.000 0.037 0.000 1.284 129 A HN 0.182 nan 8.150 nan 0.000 0.408 130 G N 0.097 108.890 108.800 -0.012 0.000 2.470 130 G HA2 0.609 4.568 3.960 -0.001 0.000 0.320 130 G HA3 0.609 4.568 3.960 -0.001 0.000 0.320 130 G C -1.007 173.823 174.900 -0.117 0.000 1.245 130 G CA -0.418 44.461 45.100 -0.369 0.000 0.935 130 G HN 0.638 nan 8.290 nan 0.000 0.476 131 I N 1.352 121.806 120.570 -0.193 0.000 2.418 131 I HA 0.387 4.556 4.170 -0.001 0.000 0.287 131 I C -0.157 175.715 176.117 -0.407 0.000 1.008 131 I CA -0.744 60.427 61.300 -0.215 0.000 1.104 131 I CB 2.313 40.196 38.000 -0.194 0.000 1.264 131 I HN 0.325 nan 8.210 nan 0.000 0.438 132 K N 6.489 126.578 120.400 -0.518 0.000 2.323 132 K HA 0.573 4.892 4.320 -0.001 0.000 0.259 132 K C -1.645 174.594 176.600 -0.601 0.000 0.947 132 K CA -0.389 55.552 56.287 -0.577 0.000 0.819 132 K CB 1.011 32.976 32.500 -0.891 0.000 1.109 132 K HN 0.317 nan 8.250 nan 0.000 0.429 133 F N 3.324 123.206 119.950 -0.113 0.000 2.375 133 F HA 0.592 5.118 4.527 -0.002 0.000 0.361 133 F C 0.765 176.524 175.800 -0.067 0.000 1.117 133 F CA -0.052 57.902 58.000 -0.077 0.000 1.037 133 F CB 1.843 40.801 39.000 -0.070 0.000 1.192 133 F HN 0.789 nan 8.300 nan 0.000 0.452 134 G N 2.815 111.678 108.800 0.105 0.000 2.497 134 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.686 134 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.686 134 G C -0.522 174.410 174.900 0.054 0.000 1.288 134 G CA -0.873 44.265 45.100 0.063 0.000 0.899 134 G HN 0.464 nan 8.290 nan 0.000 0.608 135 D N 0.044 120.448 120.400 0.006 0.000 2.349 135 D HA 0.234 4.873 4.640 -0.001 0.000 0.214 135 D C 1.670 177.865 176.300 -0.175 0.000 1.063 135 D CA 0.891 54.848 54.000 -0.071 0.000 0.847 135 D CB 0.396 41.200 40.800 0.006 0.000 0.933 135 D HN 0.753 nan 8.370 nan 0.000 0.513 136 G N 1.219 109.934 108.800 -0.141 0.000 2.651 136 G HA2 0.248 4.208 3.960 -0.001 0.000 0.260 136 G HA3 0.248 4.208 3.960 -0.001 0.000 0.260 136 G C 0.098 174.885 174.900 -0.188 0.000 1.216 136 G CA -0.320 44.711 45.100 -0.116 0.000 0.913 136 G HN 0.047 nan 8.290 nan 0.000 0.535 137 D N -2.047 118.307 120.400 -0.077 0.000 2.487 137 D HA 0.162 4.801 4.640 -0.001 0.000 0.262 137 D C 1.350 177.638 176.300 -0.020 0.000 1.130 137 D CA -0.682 53.282 54.000 -0.059 0.000 1.038 137 D CB 1.046 41.901 40.800 0.092 0.000 1.142 137 D HN 0.204 nan 8.370 nan 0.000 0.575 138 V N -0.315 119.581 119.914 -0.030 0.000 2.469 138 V HA -0.191 3.928 4.120 -0.001 0.000 0.251 138 V C 1.679 177.733 176.094 -0.067 0.000 1.064 138 V CA 1.558 63.852 62.300 -0.010 0.000 1.066 138 V CB -0.860 30.963 31.823 0.001 0.000 0.667 138 V HN 0.511 nan 8.190 nan 0.000 0.461 139 F N 1.089 121.115 119.950 0.126 0.000 2.325 139 F HA -0.048 4.479 4.527 -0.001 0.000 0.299 139 F C 2.476 178.333 175.800 0.094 0.000 1.090 139 F CA 1.543 59.604 58.000 0.102 0.000 1.392 139 F CB -0.953 38.087 39.000 0.065 0.000 1.053 139 F HN 0.395 nan 8.300 nan 0.000 0.521 140 T N -2.819 111.868 114.554 0.222 0.000 3.040 140 T HA 0.531 4.880 4.350 -0.001 0.000 0.250 140 T C 0.843 175.605 174.700 0.103 0.000 1.058 140 T CA 0.157 62.343 62.100 0.143 0.000 0.988 140 T CB -0.418 68.510 68.868 0.100 0.000 0.993 140 T HN 0.105 nan 8.240 nan 0.000 0.519 141 A N 1.314 124.194 122.820 0.101 0.000 2.332 141 A HA 0.613 4.933 4.320 -0.001 0.000 0.258 141 A C 0.196 177.845 177.584 0.110 0.000 1.087 141 A CA -0.521 51.562 52.037 0.077 0.000 0.802 141 A CB 0.409 19.441 19.000 0.054 0.000 1.042 141 A HN 0.316 nan 8.150 nan 0.000 0.489 142 V N 3.737 123.698 119.914 0.077 0.000 2.370 142 V HA 0.067 4.186 4.120 -0.001 0.000 0.257 142 V C 0.030 176.183 176.094 0.098 0.000 1.064 142 V CA -0.350 61.995 62.300 0.075 0.000 0.975 142 V CB -0.302 31.536 31.823 0.025 0.000 1.067 142 V HN 0.765 nan 8.190 nan 0.000 0.485 143 N N 6.444 125.236 118.700 0.152 0.000 2.414 143 N HA 0.457 5.196 4.740 -0.001 0.000 0.256 143 N C -0.691 174.896 175.510 0.129 0.000 1.029 143 N CA -0.267 52.897 53.050 0.191 0.000 0.948 143 N CB 1.968 40.587 38.487 0.219 0.000 1.102 143 N HN 0.483 nan 8.380 nan 0.000 0.496 144 L N 1.704 123.030 121.223 0.171 0.000 2.322 144 L HA 0.552 4.891 4.340 -0.001 0.000 0.269 144 L C -0.317 176.718 176.870 0.276 0.000 1.012 144 L CA -1.126 53.828 54.840 0.190 0.000 0.815 144 L CB 1.632 43.816 42.059 0.209 0.000 1.295 144 L HN 0.232 nan 8.230 nan 0.000 0.438 145 L N 1.639 123.009 121.223 0.245 0.000 2.313 145 L HA 0.406 4.745 4.340 -0.001 0.000 0.283 145 L C -0.539 176.470 176.870 0.232 0.000 1.013 145 L CA -0.003 54.965 54.840 0.213 0.000 0.816 145 L CB 1.040 43.150 42.059 0.085 0.000 1.236 145 L HN 0.469 nan 8.230 nan 0.000 0.419 146 H N 4.308 123.421 119.070 0.071 0.000 2.541 146 H HA 0.634 5.190 4.556 -0.001 0.000 0.316 146 H C -1.202 174.057 175.328 -0.114 0.000 1.043 146 H CA 0.034 55.976 56.048 -0.178 0.000 1.232 146 H CB 1.262 30.874 29.762 -0.251 0.000 1.406 146 H HN 0.827 nan 8.280 nan 0.000 0.469 147 S N 1.907 117.349 115.700 -0.430 0.000 2.661 147 S HA 0.498 4.967 4.470 -0.001 0.000 0.285 147 S C 0.736 175.177 174.600 -0.265 0.000 1.138 147 S CA -0.381 57.675 58.200 -0.239 0.000 0.855 147 S CB 1.528 64.673 63.200 -0.092 0.000 1.136 147 S HN 0.803 nan 8.310 nan 0.000 0.484 148 G N -0.236 108.499 108.800 -0.109 0.000 2.233 148 G HA2 0.060 4.020 3.960 -0.001 0.000 0.270 148 G HA3 0.060 4.020 3.960 -0.001 0.000 0.270 148 G C 0.951 175.738 174.900 -0.188 0.000 1.011 148 G CA 1.775 46.848 45.100 -0.045 0.000 0.762 148 G HN 2.259 nan 8.290 nan 0.000 0.511 149 Q N -3.775 115.884 119.800 -0.234 0.000 2.306 149 Q HA -0.285 4.055 4.340 -0.001 0.000 0.149 149 Q C 2.427 178.275 176.000 -0.253 0.000 0.719 149 Q CA 3.526 59.246 55.803 -0.138 0.000 1.328 149 Q CB -2.712 26.003 28.738 -0.038 0.000 1.281 149 Q HN 2.554 nan 8.270 nan 0.000 0.978 150 T N -4.340 109.879 114.554 -0.558 0.000 3.328 150 T HA 0.426 4.775 4.350 -0.001 0.000 0.305 150 T C -0.006 174.129 174.700 -0.942 0.000 0.939 150 T CA 0.358 62.074 62.100 -0.640 0.000 0.950 150 T CB 0.115 68.685 68.868 -0.497 0.000 1.182 150 T HN 0.866 nan 8.240 nan 0.000 0.545 151 H N 0.411 119.094 119.070 -0.644 0.000 2.492 151 H HA 0.601 5.156 4.556 -0.001 0.000 0.345 151 H C -1.401 173.603 175.328 -0.539 0.000 1.136 151 H CA -1.080 54.682 56.048 -0.476 0.000 1.202 151 H CB 1.282 30.861 29.762 -0.305 0.000 1.524 151 H HN 0.141 nan 8.280 nan 0.000 0.506 152 F N 1.547 121.494 119.950 -0.004 0.000 2.482 152 F HA 0.256 4.782 4.527 -0.001 0.000 0.331 152 F C 0.313 176.125 175.800 0.021 0.000 1.115 152 F CA -0.511 57.520 58.000 0.053 0.000 0.955 152 F CB 1.607 40.674 39.000 0.112 0.000 1.136 152 F HN 0.393 nan 8.300 nan 0.000 0.452 153 D N 1.142 121.672 120.400 0.217 0.000 2.477 153 D HA 0.652 5.292 4.640 -0.001 0.000 0.234 153 D C -0.830 175.536 176.300 0.110 0.000 1.048 153 D CA -0.531 53.538 54.000 0.115 0.000 0.959 153 D CB 2.311 43.139 40.800 0.048 0.000 1.408 153 D HN 0.538 nan 8.370 nan 0.000 0.496 154 A N 0.708 123.568 122.820 0.066 0.000 2.304 154 A HA 0.712 5.031 4.320 -0.001 0.000 0.301 154 A C -0.586 177.033 177.584 0.058 0.000 1.132 154 A CA -0.415 51.656 52.037 0.056 0.000 0.819 154 A CB 0.443 19.469 19.000 0.044 0.000 1.094 154 A HN 0.463 nan 8.150 nan 0.000 0.492 155 L N 1.522 122.779 121.223 0.056 0.000 2.362 155 L HA 0.620 4.959 4.340 -0.001 0.000 0.271 155 L C 0.054 177.056 176.870 0.220 0.000 1.002 155 L CA -0.516 54.368 54.840 0.073 0.000 0.818 155 L CB 2.017 43.927 42.059 -0.247 0.000 1.298 155 L HN 0.753 nan 8.230 nan 0.000 0.420 156 R N 2.599 123.293 120.500 0.323 0.000 2.534 156 R HA 0.575 4.915 4.340 -0.001 0.000 0.301 156 R C -0.798 175.754 176.300 0.421 0.000 0.961 156 R CA -0.908 55.394 56.100 0.336 0.000 0.871 156 R CB 2.395 32.818 30.300 0.204 0.000 1.170 156 R HN 0.516 nan 8.270 nan 0.000 0.446 157 I N 4.198 124.964 120.570 0.327 0.000 2.752 157 I HA -0.075 4.094 4.170 -0.001 0.000 0.289 157 I C 0.690 176.891 176.117 0.140 0.000 1.197 157 I CA 0.218 61.553 61.300 0.058 0.000 1.432 157 I CB 0.198 38.229 38.000 0.052 0.000 1.359 157 I HN 0.362 nan 8.210 nan 0.000 0.571 158 L N 8.524 129.842 121.223 0.158 0.000 2.485 158 L HA 0.027 4.366 4.340 -0.001 0.000 0.275 158 L C -1.236 175.730 176.870 0.159 0.000 1.207 158 L CA -1.109 53.846 54.840 0.191 0.000 0.855 158 L CB -0.035 42.179 42.059 0.260 0.000 1.114 158 L HN 0.432 nan 8.230 nan 0.000 0.485 159 P HA -0.220 nan 4.420 nan 0.000 0.217 159 P C 1.141 178.405 177.300 -0.061 0.000 1.148 159 P CA 1.035 64.144 63.100 0.015 0.000 0.828 159 P CB 0.007 31.701 31.700 -0.009 0.000 0.783 160 Q N -1.211 118.462 119.800 -0.213 0.000 2.488 160 Q HA -0.064 4.275 4.340 -0.001 0.000 0.211 160 Q C 0.325 176.017 176.000 -0.514 0.000 0.967 160 Q CA 1.140 56.691 55.803 -0.419 0.000 0.926 160 Q CB -0.674 27.697 28.738 -0.612 0.000 0.992 160 Q HN 0.284 nan 8.270 nan 0.000 0.506 161 F N 2.011 121.984 119.950 0.039 0.000 2.850 161 F HA 0.341 4.868 4.527 -0.001 0.000 0.306 161 F C 0.320 176.193 175.800 0.121 0.000 1.162 161 F CA -0.597 57.460 58.000 0.096 0.000 1.327 161 F CB 0.303 39.383 39.000 0.134 0.000 0.953 161 F HN 0.166 nan 8.300 nan 0.000 0.507 162 E N 0.000 120.281 120.200 0.136 0.000 2.725 162 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 162 E CA 0.000 56.439 56.400 0.065 0.000 0.976 162 E CB 0.000 29.773 29.700 0.122 0.000 0.812 162 E HN 0.000 nan 8.360 nan 0.000 0.440