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 1njk_1_C DATA FIRST_RESID 0 DATA SEQUENCE HXQTQIKVRG YHLDVYQHVN NARYLEFLEE ARWDGLENSD SFQWXTAHNI DATA SEQUENCE AFVVVNININ YRRPAVLSDL LTITSQLQQL NGKSGILSQV ITLEPEGQVV DATA SEQUENCE ADALITFVCI DLKTQKALAL EGELREKLEQ XVK 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.320 175.328 -0.013 0.000 0.993 0 H CA 0.000 56.040 56.048 -0.014 0.000 1.023 0 H CB 0.000 29.754 29.762 -0.013 0.000 1.292 3 T N 1.600 116.146 114.554 -0.013 0.000 2.956 3 T HA 0.432 4.776 4.350 -0.010 0.000 0.312 3 T C -1.290 173.384 174.700 -0.043 0.000 1.151 3 T CA -0.656 61.434 62.100 -0.016 0.000 1.024 3 T CB 1.902 70.768 68.868 -0.004 0.000 1.140 3 T HN 0.366 nan 8.240 nan 0.000 0.473 4 Q N 1.743 121.511 119.800 -0.053 0.000 2.342 4 Q HA 0.707 5.041 4.340 -0.010 0.000 0.267 4 Q C -1.014 174.911 176.000 -0.124 0.000 1.038 4 Q CA -0.795 54.959 55.803 -0.083 0.000 0.832 4 Q CB 2.640 31.342 28.738 -0.060 0.000 1.323 4 Q HN 0.539 nan 8.270 nan 0.000 0.448 5 I N 1.839 122.285 120.570 -0.206 0.000 2.533 5 I HA 0.320 4.484 4.170 -0.010 0.000 0.290 5 I C -0.732 175.212 176.117 -0.287 0.000 1.056 5 I CA -0.971 60.144 61.300 -0.310 0.000 1.057 5 I CB 2.094 39.707 38.000 -0.644 0.000 1.240 5 I HN 0.317 nan 8.210 nan 0.000 0.423 6 K N 5.254 125.548 120.400 -0.176 0.000 2.227 6 K HA 0.427 4.741 4.320 -0.010 0.000 0.280 6 K C -0.993 175.565 176.600 -0.070 0.000 1.041 6 K CA -0.319 55.907 56.287 -0.102 0.000 0.905 6 K CB 1.212 33.690 32.500 -0.036 0.000 1.068 6 K HN 0.360 nan 8.250 nan 0.000 0.470 7 V N 6.553 126.435 119.914 -0.052 0.000 2.508 7 V HA 0.296 4.410 4.120 -0.010 0.000 0.281 7 V C 0.434 176.581 176.094 0.089 0.000 1.041 7 V CA -0.347 62.003 62.300 0.083 0.000 1.016 7 V CB 0.553 32.398 31.823 0.037 0.000 0.984 7 V HN 0.702 nan 8.190 nan 0.000 0.478 8 R N 3.366 123.907 120.500 0.067 0.000 2.875 8 R HA 0.490 4.825 4.340 -0.010 0.000 0.251 8 R C 1.506 177.632 176.300 -0.291 0.000 1.123 8 R CA -0.290 55.655 56.100 -0.259 0.000 1.064 8 R CB 0.647 30.609 30.300 -0.564 0.000 1.205 8 R HN 0.685 nan 8.270 nan 0.000 0.503 9 G N 0.450 109.155 108.800 -0.158 0.000 2.450 9 G HA2 -0.296 3.658 3.960 -0.010 0.000 0.220 9 G HA3 -0.296 3.658 3.960 -0.010 0.000 0.220 9 G C 1.072 175.935 174.900 -0.061 0.000 1.130 9 G CA 1.105 46.169 45.100 -0.060 0.000 0.760 9 G HN 0.707 nan 8.290 nan 0.000 0.557 10 Y N -1.244 118.983 120.300 -0.121 0.000 2.583 10 Y HA 0.262 4.806 4.550 -0.010 0.000 0.293 10 Y C 2.110 177.984 175.900 -0.043 0.000 1.157 10 Y CA 0.682 58.721 58.100 -0.102 0.000 1.315 10 Y CB -0.654 37.727 38.460 -0.132 0.000 1.021 10 Y HN 0.385 nan 8.280 nan 0.000 0.536 11 H N 0.397 119.285 119.070 -0.305 0.000 2.525 11 H HA 0.256 4.806 4.556 -0.010 0.000 0.275 11 H C 0.288 175.560 175.328 -0.093 0.000 0.984 11 H CA -0.089 55.841 56.048 -0.196 0.000 1.264 11 H CB 0.238 29.896 29.762 -0.174 0.000 1.432 11 H HN 0.208 nan 8.280 nan 0.000 0.549 12 L N 1.858 123.119 121.223 0.064 0.000 2.399 12 L HA 0.172 4.506 4.340 -0.010 0.000 0.266 12 L C 0.153 177.059 176.870 0.061 0.000 1.114 12 L CA -0.807 54.074 54.840 0.068 0.000 0.804 12 L CB 0.789 42.886 42.059 0.063 0.000 1.146 12 L HN 0.294 nan 8.230 nan 0.000 0.451 13 D N 0.164 120.611 120.400 0.079 0.000 2.627 13 D HA 0.089 4.723 4.640 -0.010 0.000 0.259 13 D C 0.762 177.072 176.300 0.017 0.000 1.164 13 D CA -0.742 53.298 54.000 0.066 0.000 1.087 13 D CB 0.591 41.462 40.800 0.118 0.000 1.217 13 D HN 0.142 nan 8.370 nan 0.000 0.630 14 V N -0.711 119.164 119.914 -0.064 0.000 2.660 14 V HA -0.263 3.851 4.120 -0.010 0.000 0.257 14 V C 1.036 176.938 176.094 -0.320 0.000 1.088 14 V CA 1.637 63.799 62.300 -0.231 0.000 1.106 14 V CB -0.945 30.652 31.823 -0.377 0.000 0.686 14 V HN 0.517 nan 8.190 nan 0.000 0.481 15 Y N 0.100 120.330 120.300 -0.118 0.000 2.490 15 Y HA 0.236 4.780 4.550 -0.010 0.000 0.281 15 Y C 1.557 177.212 175.900 -0.408 0.000 1.174 15 Y CA 0.131 58.080 58.100 -0.251 0.000 1.295 15 Y CB 0.050 38.350 38.460 -0.267 0.000 1.062 15 Y HN 0.283 nan 8.280 nan 0.000 0.522 16 Q N -0.834 118.919 119.800 -0.080 0.000 2.465 16 Q HA -0.253 4.081 4.340 -0.010 0.000 0.248 16 Q C -0.924 175.138 176.000 0.104 0.000 0.819 16 Q CA 1.092 56.875 55.803 -0.033 0.000 1.219 16 Q CB -2.479 26.224 28.738 -0.057 0.000 1.472 16 Q HN 0.712 nan 8.270 nan 0.000 0.630 17 H N -1.738 117.406 119.070 0.122 0.000 2.731 17 H HA 0.552 5.102 4.556 -0.010 0.000 0.368 17 H C 0.104 175.479 175.328 0.078 0.000 1.168 17 H CA -1.332 54.778 56.048 0.103 0.000 1.181 17 H CB 1.644 31.470 29.762 0.105 0.000 1.743 17 H HN -0.110 nan 8.280 nan 0.000 0.547 18 V N 2.246 122.259 119.914 0.165 0.000 2.617 18 V HA -0.157 3.957 4.120 -0.010 0.000 0.304 18 V C 0.611 176.715 176.094 0.018 0.000 1.040 18 V CA 0.279 62.555 62.300 -0.041 0.000 1.149 18 V CB -0.072 31.504 31.823 -0.411 0.000 0.914 18 V HN 0.679 nan 8.190 nan 0.000 0.487 19 N N 5.174 123.860 118.700 -0.023 0.000 2.454 19 N HA 0.006 4.740 4.740 -0.010 0.000 0.254 19 N C 1.198 176.746 175.510 0.064 0.000 1.228 19 N CA 0.104 53.169 53.050 0.025 0.000 0.900 19 N CB 0.457 38.950 38.487 0.010 0.000 1.089 19 N HN 0.579 nan 8.380 nan 0.000 0.449 20 N N 2.319 121.027 118.700 0.013 0.000 2.094 20 N HA -0.213 4.521 4.740 -0.010 0.000 0.191 20 N C 1.173 176.796 175.510 0.188 0.000 1.023 20 N CA 1.620 54.643 53.050 -0.045 0.000 0.857 20 N CB -0.580 37.691 38.487 -0.361 0.000 1.013 20 N HN 0.697 nan 8.380 nan 0.000 0.426 21 A N 1.064 123.930 122.820 0.078 0.000 1.930 21 A HA -0.089 4.225 4.320 -0.010 0.000 0.217 21 A C 2.280 179.863 177.584 -0.000 0.000 1.175 21 A CA 1.275 53.351 52.037 0.065 0.000 0.627 21 A CB -0.391 18.630 19.000 0.034 0.000 0.815 21 A HN 0.152 nan 8.150 nan 0.000 0.443 22 R N -1.030 119.398 120.500 -0.119 0.000 2.120 22 R HA -0.144 4.190 4.340 -0.010 0.000 0.234 22 R C 1.588 177.463 176.300 -0.709 0.000 1.123 22 R CA 1.666 57.519 56.100 -0.412 0.000 0.975 22 R CB -0.942 29.040 30.300 -0.530 0.000 0.866 22 R HN 0.631 nan 8.270 nan 0.000 0.446 23 Y N -0.528 119.523 120.300 -0.416 0.000 2.256 23 Y HA -0.175 4.369 4.550 -0.010 0.000 0.288 23 Y C 1.766 177.603 175.900 -0.105 0.000 1.155 23 Y CA 1.038 58.986 58.100 -0.253 0.000 1.203 23 Y CB -0.176 38.336 38.460 0.087 0.000 0.980 23 Y HN 0.026 nan 8.280 nan 0.000 0.530 24 L N -0.054 121.229 121.223 0.099 0.000 2.201 24 L HA -0.165 4.169 4.340 -0.010 0.000 0.212 24 L C 2.091 179.006 176.870 0.074 0.000 1.105 24 L CA 1.580 56.473 54.840 0.088 0.000 0.775 24 L CB -0.577 41.533 42.059 0.085 0.000 0.913 24 L HN 0.233 nan 8.230 nan 0.000 0.440 25 E N -1.373 118.828 120.200 0.000 0.000 2.107 25 E HA -0.167 4.177 4.350 -0.010 0.000 0.191 25 E C 2.151 178.878 176.600 0.213 0.000 0.982 25 E CA 0.769 57.215 56.400 0.076 0.000 0.809 25 E CB -0.089 29.625 29.700 0.023 0.000 0.756 25 E HN 0.303 nan 8.360 nan 0.000 0.459 26 F N 1.072 121.042 119.950 0.033 0.000 2.126 26 F HA -0.170 4.351 4.527 -0.010 0.000 0.299 26 F C 2.200 178.027 175.800 0.046 0.000 1.096 26 F CA 0.912 58.916 58.000 0.008 0.000 1.255 26 F CB -0.953 38.024 39.000 -0.038 0.000 0.997 26 F HN 0.018 nan 8.300 nan 0.000 0.479 27 L N -0.446 120.933 121.223 0.261 0.000 2.056 27 L HA -0.195 4.139 4.340 -0.010 0.000 0.207 27 L C 2.433 179.371 176.870 0.114 0.000 1.078 27 L CA 1.588 56.516 54.840 0.147 0.000 0.749 27 L CB -0.698 41.420 42.059 0.098 0.000 0.901 27 L HN 0.177 nan 8.230 nan 0.000 0.433 28 E N 0.408 120.696 120.200 0.146 0.000 2.110 28 E HA -0.288 4.056 4.350 -0.010 0.000 0.193 28 E C 2.016 178.784 176.600 0.280 0.000 0.988 28 E CA 1.269 57.765 56.400 0.159 0.000 0.804 28 E CB 0.172 30.012 29.700 0.233 0.000 0.745 28 E HN 0.328 nan 8.360 nan 0.000 0.458 29 E N 0.681 121.059 120.200 0.296 0.000 2.058 29 E HA -0.197 4.147 4.350 -0.010 0.000 0.194 29 E C 1.743 178.466 176.600 0.205 0.000 0.997 29 E CA 1.735 58.306 56.400 0.284 0.000 0.801 29 E CB -0.402 29.422 29.700 0.207 0.000 0.746 29 E HN 0.321 nan 8.360 nan 0.000 0.450 30 A N 0.655 123.552 122.820 0.129 0.000 1.933 30 A HA -0.174 4.140 4.320 -0.010 0.000 0.218 30 A C 2.215 179.821 177.584 0.037 0.000 1.175 30 A CA 1.628 53.705 52.037 0.066 0.000 0.628 30 A CB -0.451 18.572 19.000 0.039 0.000 0.814 30 A HN 0.225 nan 8.150 nan 0.000 0.444 31 R N -1.880 118.620 120.500 0.001 0.000 2.073 31 R HA -0.159 4.175 4.340 -0.010 0.000 0.229 31 R C 2.047 178.281 176.300 -0.111 0.000 1.120 31 R CA 1.483 57.511 56.100 -0.120 0.000 0.967 31 R CB -0.381 29.772 30.300 -0.246 0.000 0.862 31 R HN 0.745 nan 8.270 nan 0.000 0.436 32 W N 1.476 122.753 121.300 -0.039 0.000 2.358 32 W HA -0.180 4.473 4.660 -0.011 0.000 0.303 32 W C 2.170 178.644 176.519 -0.075 0.000 1.208 32 W CA 0.927 58.232 57.345 -0.066 0.000 1.274 32 W CB -0.371 29.062 29.460 -0.044 0.000 1.138 32 W HN 0.163 nan 8.180 nan 0.000 0.515 33 D N -0.364 120.153 120.400 0.194 0.000 2.097 33 D HA -0.138 4.496 4.640 -0.010 0.000 0.195 33 D C 2.317 178.647 176.300 0.051 0.000 0.989 33 D CA 1.821 55.880 54.000 0.099 0.000 0.827 33 D CB -0.602 40.243 40.800 0.074 0.000 0.966 33 D HN 0.193 nan 8.370 nan 0.000 0.456 34 G N 0.097 108.914 108.800 0.029 0.000 2.598 34 G HA2 -0.060 3.894 3.960 -0.010 0.000 0.215 34 G HA3 -0.060 3.894 3.960 -0.010 0.000 0.215 34 G C 1.672 176.573 174.900 0.002 0.000 1.131 34 G CA 0.104 45.209 45.100 0.008 0.000 0.785 34 G HN 0.340 nan 8.290 nan 0.000 0.539 35 L N 0.419 121.636 121.223 -0.010 0.000 2.766 35 L HA 0.196 4.530 4.340 -0.010 0.000 0.242 35 L C 1.737 178.573 176.870 -0.057 0.000 1.136 35 L CA 0.090 54.920 54.840 -0.017 0.000 0.933 35 L CB 0.219 42.250 42.059 -0.046 0.000 1.241 35 L HN 0.362 nan 8.230 nan 0.000 0.522 36 E N -0.253 119.938 120.200 -0.015 0.000 2.405 36 E HA -0.137 4.207 4.350 -0.010 0.000 0.194 36 E C 1.023 177.627 176.600 0.006 0.000 1.149 36 E CA 0.187 56.577 56.400 -0.016 0.000 0.933 36 E CB -0.373 29.339 29.700 0.020 0.000 1.028 36 E HN 0.548 nan 8.360 nan 0.000 0.487 37 N N 0.595 119.309 118.700 0.024 0.000 2.387 37 N HA -0.104 4.631 4.740 -0.010 0.000 0.176 37 N C 0.013 175.572 175.510 0.082 0.000 1.022 37 N CA 0.779 53.859 53.050 0.050 0.000 0.883 37 N CB 0.258 38.778 38.487 0.055 0.000 1.019 37 N HN 0.047 nan 8.380 nan 0.000 0.435 38 S N 0.554 116.326 115.700 0.119 0.000 3.380 38 S HA -0.152 4.312 4.470 -0.010 0.000 0.300 38 S C 0.491 175.210 174.600 0.199 0.000 1.255 38 S CA 1.041 59.359 58.200 0.197 0.000 0.963 38 S CB -1.614 61.679 63.200 0.156 0.000 1.106 38 S HN 0.770 nan 8.310 nan 0.000 0.629 39 D N -0.034 120.459 120.400 0.156 0.000 2.312 39 D HA 0.026 4.660 4.640 -0.010 0.000 0.211 39 D C 1.067 177.453 176.300 0.143 0.000 0.964 39 D CA 1.301 55.382 54.000 0.134 0.000 0.877 39 D CB -0.069 40.779 40.800 0.080 0.000 0.924 39 D HN 0.498 nan 8.370 nan 0.000 0.515 40 S N -1.713 114.087 115.700 0.166 0.000 2.490 40 S HA 0.076 4.541 4.470 -0.010 0.000 0.280 40 S C 0.730 175.432 174.600 0.171 0.000 1.048 40 S CA -0.582 57.676 58.200 0.096 0.000 1.263 40 S CB -0.335 62.838 63.200 -0.046 0.000 1.053 40 S HN 0.146 nan 8.310 nan 0.000 0.538 41 F N 3.311 123.318 119.950 0.096 0.000 2.102 41 F HA -0.030 4.491 4.527 -0.011 0.000 0.298 41 F C 2.446 178.313 175.800 0.112 0.000 1.105 41 F CA 2.221 60.277 58.000 0.093 0.000 1.239 41 F CB -0.282 38.789 39.000 0.120 0.000 0.991 41 F HN 0.204 nan 8.300 nan 0.000 0.474 42 Q N 0.079 120.162 119.800 0.471 0.000 2.124 42 Q HA -0.218 4.116 4.340 -0.010 0.000 0.202 42 Q C 1.295 177.456 176.000 0.267 0.000 0.977 42 Q CA 1.068 57.079 55.803 0.346 0.000 0.850 42 Q CB -0.514 28.381 28.738 0.261 0.000 0.901 42 Q HN 0.503 nan 8.270 nan 0.000 0.429 46 A N 1.279 124.167 122.820 0.113 0.000 1.898 46 A HA -0.061 4.253 4.320 -0.010 0.000 0.216 46 A C 1.458 179.066 177.584 0.039 0.000 1.181 46 A CA 1.711 53.790 52.037 0.070 0.000 0.620 46 A CB -0.828 18.203 19.000 0.051 0.000 0.819 46 A HN 0.605 nan 8.150 nan 0.000 0.442 47 H N -0.692 118.352 119.070 -0.044 0.000 2.572 47 H HA 0.133 4.685 4.556 -0.006 0.000 0.278 47 H C 0.497 175.807 175.328 -0.030 0.000 1.050 47 H CA 0.334 56.367 56.048 -0.026 0.000 1.168 47 H CB -0.815 28.975 29.762 0.046 0.000 1.316 47 H HN 0.634 nan 8.280 nan 0.000 0.610 48 N N 0.457 119.186 118.700 0.047 0.000 2.714 48 N HA -0.181 4.553 4.740 -0.010 0.000 0.253 48 N C -1.316 174.185 175.510 -0.015 0.000 1.024 48 N CA 0.365 53.419 53.050 0.006 0.000 0.726 48 N CB -1.200 37.286 38.487 -0.001 0.000 0.908 48 N HN 0.437 nan 8.380 nan 0.000 0.542 49 I N -0.245 120.287 120.570 -0.064 0.000 2.582 49 I HA 0.714 4.878 4.170 -0.010 0.000 0.292 49 I C 0.034 175.996 176.117 -0.259 0.000 1.066 49 I CA -0.912 60.304 61.300 -0.140 0.000 1.053 49 I CB 2.093 39.995 38.000 -0.163 0.000 1.241 49 I HN 0.252 nan 8.210 nan 0.000 0.421 50 A N 5.026 127.708 122.820 -0.230 0.000 2.435 50 A HA 0.805 5.119 4.320 -0.010 0.000 0.304 50 A C -1.213 176.250 177.584 -0.201 0.000 1.064 50 A CA -0.398 51.494 52.037 -0.242 0.000 0.727 50 A CB 0.996 19.955 19.000 -0.069 0.000 1.284 50 A HN 0.445 nan 8.150 nan 0.000 0.415 51 F N 0.970 120.850 119.950 -0.116 0.000 2.443 51 F HA 0.492 5.014 4.527 -0.008 0.000 0.353 51 F C 0.333 176.126 175.800 -0.011 0.000 1.101 51 F CA -0.084 57.870 58.000 -0.077 0.000 1.226 51 F CB 1.575 40.471 39.000 -0.172 0.000 1.140 51 F HN 0.209 nan 8.300 nan 0.000 0.557 52 V N 4.330 124.412 119.914 0.280 0.000 2.569 52 V HA 0.280 4.395 4.120 -0.010 0.000 0.301 52 V C -0.661 175.544 176.094 0.185 0.000 1.044 52 V CA -0.972 61.434 62.300 0.177 0.000 0.874 52 V CB 1.891 33.790 31.823 0.127 0.000 1.002 52 V HN 0.439 nan 8.190 nan 0.000 0.424 53 V N 6.008 126.001 119.914 0.131 0.000 2.508 53 V HA 0.139 4.254 4.120 -0.010 0.000 0.281 53 V C 1.061 177.209 176.094 0.090 0.000 1.041 53 V CA 0.558 62.928 62.300 0.117 0.000 1.016 53 V CB 1.470 33.336 31.823 0.071 0.000 0.984 53 V HN 0.846 nan 8.190 nan 0.000 0.478 54 V N 1.170 121.130 119.914 0.077 0.000 3.621 54 V HA 0.427 4.541 4.120 -0.010 0.000 0.263 54 V C 0.575 176.686 176.094 0.029 0.000 1.272 54 V CA 0.327 62.654 62.300 0.045 0.000 1.080 54 V CB 0.062 31.902 31.823 0.029 0.000 0.816 54 V HN 0.824 nan 8.190 nan 0.000 0.451 55 N N -0.050 118.667 118.700 0.029 0.000 2.431 55 N HA 0.471 5.205 4.740 -0.010 0.000 0.275 55 N C -2.066 173.453 175.510 0.016 0.000 1.091 55 N CA -0.395 52.664 53.050 0.016 0.000 0.922 55 N CB 2.817 41.304 38.487 -0.001 0.000 1.666 55 N HN 0.247 nan 8.380 nan 0.000 0.484 56 I N 2.368 122.944 120.570 0.010 0.000 2.447 56 I HA 0.303 4.467 4.170 -0.010 0.000 0.287 56 I C -0.407 175.699 176.117 -0.018 0.000 1.023 56 I CA -0.670 60.629 61.300 -0.001 0.000 1.083 56 I CB 1.891 39.896 38.000 0.009 0.000 1.245 56 I HN 0.481 nan 8.210 nan 0.000 0.434 57 N N 7.885 126.561 118.700 -0.040 0.000 2.569 57 N HA 0.504 5.239 4.740 -0.010 0.000 0.254 57 N C -1.437 174.007 175.510 -0.109 0.000 1.004 57 N CA -0.445 52.570 53.050 -0.058 0.000 0.904 57 N CB 1.357 39.816 38.487 -0.047 0.000 1.165 57 N HN 0.574 nan 8.380 nan 0.000 0.513 58 I N 2.650 123.122 120.570 -0.164 0.000 2.433 58 I HA 0.397 4.562 4.170 -0.010 0.000 0.292 58 I C -1.151 174.698 176.117 -0.445 0.000 1.001 58 I CA -0.831 60.269 61.300 -0.333 0.000 1.119 58 I CB 1.157 38.878 38.000 -0.465 0.000 1.289 58 I HN 0.467 nan 8.210 nan 0.000 0.438 59 N N 6.922 125.365 118.700 -0.428 0.000 2.419 59 N HA 0.265 4.999 4.740 -0.010 0.000 0.277 59 N C -1.689 173.529 175.510 -0.488 0.000 1.006 59 N CA -0.211 52.637 53.050 -0.337 0.000 0.923 59 N CB 1.304 39.681 38.487 -0.185 0.000 1.140 59 N HN 0.471 nan 8.380 nan 0.000 0.488 60 Y N 1.700 121.886 120.300 -0.191 0.000 2.434 60 Y HA 0.304 4.848 4.550 -0.010 0.000 0.341 60 Y C 1.564 177.365 175.900 -0.165 0.000 0.965 60 Y CA -0.505 57.440 58.100 -0.259 0.000 1.205 60 Y CB 1.170 39.467 38.460 -0.272 0.000 1.121 60 Y HN 0.352 nan 8.280 nan 0.000 0.507 61 R N 1.417 121.891 120.500 -0.042 0.000 2.064 61 R HA 0.211 4.545 4.340 -0.010 0.000 0.210 61 R C 0.437 176.722 176.300 -0.025 0.000 1.221 61 R CA -0.072 56.008 56.100 -0.033 0.000 1.055 61 R CB 0.380 30.651 30.300 -0.049 0.000 0.946 61 R HN 0.347 nan 8.270 nan 0.000 0.459 62 R N 2.364 122.850 120.500 -0.023 0.000 2.393 62 R HA 0.328 4.662 4.340 -0.010 0.000 0.315 62 R C -2.743 173.545 176.300 -0.020 0.000 0.952 62 R CA -2.106 53.976 56.100 -0.030 0.000 0.842 62 R CB 1.536 31.824 30.300 -0.019 0.000 1.163 62 R HN -0.098 nan 8.270 nan 0.000 0.450 63 P HA 0.031 nan 4.420 nan 0.000 0.267 63 P C -1.043 176.225 177.300 -0.052 0.000 1.205 63 P CA 0.046 63.058 63.100 -0.145 0.000 0.765 63 P CB 1.086 32.354 31.700 -0.720 0.000 0.828 64 A N 3.593 126.497 122.820 0.139 0.000 2.363 64 A HA 0.515 4.829 4.320 -0.010 0.000 0.270 64 A C 0.334 177.967 177.584 0.081 0.000 1.121 64 A CA -0.227 51.875 52.037 0.109 0.000 0.800 64 A CB -0.017 19.072 19.000 0.148 0.000 1.052 64 A HN 0.468 nan 8.150 nan 0.000 0.493 65 V N 1.049 121.004 119.914 0.068 0.000 3.166 65 V HA 0.731 4.845 4.120 -0.010 0.000 0.317 65 V C 0.203 176.341 176.094 0.072 0.000 1.136 65 V CA -1.285 61.077 62.300 0.103 0.000 1.035 65 V CB 1.078 32.966 31.823 0.108 0.000 1.110 65 V HN 0.968 nan 8.190 nan 0.000 0.450 66 L N 2.416 123.683 121.223 0.073 0.000 2.615 66 L HA 0.254 4.588 4.340 -0.010 0.000 0.284 66 L C 1.095 177.983 176.870 0.030 0.000 1.237 66 L CA 2.095 56.962 54.840 0.045 0.000 0.905 66 L CB -0.030 42.051 42.059 0.038 0.000 1.149 66 L HN 1.170 nan 8.230 nan 0.000 0.499 67 S N 0.566 116.276 115.700 0.018 0.000 2.857 67 S HA -0.186 4.279 4.470 -0.010 0.000 0.268 67 S C 0.171 174.771 174.600 -0.001 0.000 1.297 67 S CA 1.011 59.215 58.200 0.007 0.000 1.280 67 S CB -1.593 61.613 63.200 0.010 0.000 1.562 67 S HN 0.904 nan 8.310 nan 0.000 0.661 68 D N 1.139 121.539 120.400 0.000 0.000 2.455 68 D HA 0.343 4.977 4.640 -0.010 0.000 0.241 68 D C -0.085 176.192 176.300 -0.040 0.000 1.138 68 D CA 0.042 54.035 54.000 -0.011 0.000 0.877 68 D CB 0.496 41.295 40.800 -0.001 0.000 1.187 68 D HN 0.285 nan 8.370 nan 0.000 0.451 69 L N 4.300 125.499 121.223 -0.041 0.000 2.264 69 L HA 0.303 4.637 4.340 -0.010 0.000 0.287 69 L C -1.003 175.825 176.870 -0.070 0.000 1.039 69 L CA -0.353 54.450 54.840 -0.062 0.000 0.829 69 L CB 0.429 42.462 42.059 -0.043 0.000 1.211 69 L HN 0.237 nan 8.230 nan 0.000 0.427 70 L N 4.587 125.741 121.223 -0.115 0.000 2.326 70 L HA 0.478 4.812 4.340 -0.010 0.000 0.278 70 L C 0.232 177.045 176.870 -0.096 0.000 1.092 70 L CA -0.342 54.436 54.840 -0.103 0.000 0.810 70 L CB 1.167 43.133 42.059 -0.156 0.000 1.153 70 L HN 0.529 nan 8.230 nan 0.000 0.439 71 T N 4.327 118.844 114.554 -0.061 0.000 2.758 71 T HA 0.570 4.914 4.350 -0.010 0.000 0.285 71 T C -0.087 174.583 174.700 -0.051 0.000 0.981 71 T CA -0.249 61.817 62.100 -0.057 0.000 0.965 71 T CB 0.913 69.751 68.868 -0.050 0.000 0.927 71 T HN 0.286 nan 8.240 nan 0.000 0.448 72 I N 3.371 123.911 120.570 -0.050 0.000 2.355 72 I HA 0.301 4.465 4.170 -0.010 0.000 0.288 72 I C 0.133 176.217 176.117 -0.056 0.000 0.999 72 I CA -0.610 60.669 61.300 -0.036 0.000 1.163 72 I CB 1.490 39.485 38.000 -0.009 0.000 1.316 72 I HN 0.484 nan 8.210 nan 0.000 0.454 73 T N 4.389 118.892 114.554 -0.085 0.000 2.758 73 T HA 0.429 4.774 4.350 -0.010 0.000 0.285 73 T C -0.138 174.503 174.700 -0.098 0.000 0.981 73 T CA -0.539 61.475 62.100 -0.144 0.000 0.965 73 T CB 1.248 69.958 68.868 -0.263 0.000 0.927 73 T HN 0.473 nan 8.240 nan 0.000 0.448 74 S N 3.356 119.022 115.700 -0.057 0.000 2.536 74 S HA 0.698 5.163 4.470 -0.010 0.000 0.298 74 S C -0.735 173.876 174.600 0.018 0.000 1.083 74 S CA -1.084 57.101 58.200 -0.026 0.000 0.995 74 S CB 1.650 64.833 63.200 -0.030 0.000 1.058 74 S HN 0.816 nan 8.310 nan 0.000 0.488 75 Q N 0.873 120.683 119.800 0.017 0.000 2.386 75 Q HA 0.550 4.884 4.340 -0.010 0.000 0.274 75 Q C -1.657 174.361 176.000 0.029 0.000 1.011 75 Q CA -1.080 54.749 55.803 0.044 0.000 0.867 75 Q CB 1.088 29.873 28.738 0.079 0.000 1.409 75 Q HN 0.450 nan 8.270 nan 0.000 0.395 76 L N 2.320 123.563 121.223 0.033 0.000 2.477 76 L HA 0.060 4.394 4.340 -0.010 0.000 0.272 76 L C 1.031 177.928 176.870 0.045 0.000 1.157 76 L CA 0.925 55.797 54.840 0.054 0.000 0.889 76 L CB 0.861 42.955 42.059 0.059 0.000 1.158 76 L HN 0.962 nan 8.230 nan 0.000 0.473 77 Q N 2.910 122.737 119.800 0.045 0.000 2.200 77 Q HA 0.135 4.469 4.340 -0.010 0.000 0.197 77 Q C -0.283 175.722 176.000 0.009 0.000 0.953 77 Q CA 0.803 56.618 55.803 0.019 0.000 0.851 77 Q CB 0.446 29.189 28.738 0.008 0.000 0.938 77 Q HN 0.802 nan 8.270 nan 0.000 0.488 78 Q N -0.396 119.406 119.800 0.004 0.000 2.482 78 Q HA 0.520 4.854 4.340 -0.010 0.000 0.286 78 Q C -1.710 174.268 176.000 -0.037 0.000 1.007 78 Q CA -0.489 55.303 55.803 -0.019 0.000 0.801 78 Q CB 2.349 31.062 28.738 -0.041 0.000 1.455 78 Q HN 0.112 nan 8.270 nan 0.000 0.398 79 L N 2.325 123.525 121.223 -0.039 0.000 2.415 79 L HA 0.502 4.836 4.340 -0.010 0.000 0.268 79 L C -1.264 175.569 176.870 -0.062 0.000 0.984 79 L CA -0.659 54.151 54.840 -0.052 0.000 0.853 79 L CB 1.247 43.307 42.059 0.002 0.000 1.215 79 L HN 0.522 nan 8.230 nan 0.000 0.419 80 N N 1.961 120.603 118.700 -0.097 0.000 2.362 80 N HA 0.325 5.059 4.740 -0.010 0.000 0.298 80 N C 0.927 176.394 175.510 -0.072 0.000 1.048 80 N CA 0.250 53.255 53.050 -0.076 0.000 0.858 80 N CB 2.450 40.888 38.487 -0.083 0.000 1.218 80 N HN 0.707 nan 8.380 nan 0.000 0.488 81 G N 2.854 111.625 108.800 -0.048 0.000 3.310 81 G HA2 -0.403 3.551 3.960 -0.010 0.000 0.355 81 G HA3 -0.403 3.551 3.960 -0.010 0.000 0.355 81 G C 0.581 175.458 174.900 -0.039 0.000 1.811 81 G CA 1.395 46.471 45.100 -0.038 0.000 2.003 81 G HN 0.645 nan 8.290 nan 0.000 1.001 82 K N 0.176 120.546 120.400 -0.050 0.000 2.536 82 K HA 0.407 4.721 4.320 -0.010 0.000 0.203 82 K C -0.109 176.445 176.600 -0.075 0.000 1.063 82 K CA 0.576 56.837 56.287 -0.044 0.000 1.063 82 K CB 1.178 33.661 32.500 -0.028 0.000 0.843 82 K HN 0.591 nan 8.250 nan 0.000 0.521 83 S N -0.987 114.631 115.700 -0.138 0.000 2.570 83 S HA 0.787 5.251 4.470 -0.010 0.000 0.270 83 S C -0.354 173.985 174.600 -0.436 0.000 1.149 83 S CA -0.890 57.148 58.200 -0.270 0.000 0.837 83 S CB 2.206 65.277 63.200 -0.215 0.000 1.124 83 S HN 0.112 nan 8.310 nan 0.000 0.465 84 G N -0.050 108.180 108.800 -0.951 0.000 2.680 84 G HA2 0.755 4.710 3.960 -0.010 0.000 0.290 84 G HA3 0.755 4.710 3.960 -0.010 0.000 0.290 84 G C -1.575 172.781 174.900 -0.907 0.000 1.355 84 G CA -0.995 43.499 45.100 -1.011 0.000 0.903 84 G HN 0.826 nan 8.290 nan 0.000 0.474 85 I N 0.544 120.940 120.570 -0.290 0.000 2.478 85 I HA 0.332 4.496 4.170 -0.010 0.000 0.287 85 I C -1.130 175.070 176.117 0.139 0.000 1.042 85 I CA -0.688 60.584 61.300 -0.047 0.000 1.067 85 I CB 2.155 40.118 38.000 -0.060 0.000 1.233 85 I HN 0.288 nan 8.210 nan 0.000 0.431 86 L N 5.852 127.199 121.223 0.206 0.000 2.307 86 L HA 0.543 4.877 4.340 -0.010 0.000 0.284 86 L C -0.049 176.844 176.870 0.037 0.000 1.023 86 L CA 0.256 55.165 54.840 0.114 0.000 0.810 86 L CB 1.796 43.883 42.059 0.046 0.000 1.231 86 L HN 0.596 nan 8.230 nan 0.000 0.423 87 S N 4.227 119.934 115.700 0.013 0.000 2.508 87 S HA 0.574 5.039 4.470 -0.010 0.000 0.284 87 S C -0.803 173.783 174.600 -0.023 0.000 1.192 87 S CA -0.463 57.730 58.200 -0.011 0.000 1.070 87 S CB 0.620 63.813 63.200 -0.012 0.000 1.004 87 S HN 0.751 nan 8.310 nan 0.000 0.493 88 Q N 2.845 122.624 119.800 -0.034 0.000 2.274 88 Q HA 0.506 4.840 4.340 -0.010 0.000 0.268 88 Q C -1.603 174.370 176.000 -0.045 0.000 1.015 88 Q CA -0.774 55.008 55.803 -0.036 0.000 0.775 88 Q CB 2.246 30.969 28.738 -0.025 0.000 1.256 88 Q HN 0.513 nan 8.270 nan 0.000 0.442 89 V N 4.140 124.024 119.914 -0.050 0.000 2.448 89 V HA 0.519 4.634 4.120 -0.010 0.000 0.295 89 V C -0.299 175.772 176.094 -0.039 0.000 1.025 89 V CA -0.612 61.656 62.300 -0.053 0.000 0.859 89 V CB 1.762 33.546 31.823 -0.064 0.000 0.988 89 V HN 0.670 nan 8.190 nan 0.000 0.431 90 I N 4.963 125.521 120.570 -0.019 0.000 2.339 90 I HA 0.577 4.741 4.170 -0.010 0.000 0.290 90 I C 0.352 176.468 176.117 -0.001 0.000 0.994 90 I CA -0.059 61.248 61.300 0.011 0.000 1.191 90 I CB 1.809 39.861 38.000 0.088 0.000 1.343 90 I HN 0.786 nan 8.210 nan 0.000 0.458 91 T N 3.831 118.376 114.554 -0.014 0.000 2.887 91 T HA 0.672 5.016 4.350 -0.010 0.000 0.292 91 T C -0.620 174.071 174.700 -0.015 0.000 1.087 91 T CA -0.941 61.149 62.100 -0.016 0.000 1.009 91 T CB 1.833 70.683 68.868 -0.031 0.000 1.203 91 T HN 0.304 nan 8.240 nan 0.000 0.518 92 L N 1.998 123.214 121.223 -0.012 0.000 2.280 92 L HA 0.514 4.848 4.340 -0.010 0.000 0.287 92 L C 0.071 176.932 176.870 -0.016 0.000 1.023 92 L CA -0.828 54.004 54.840 -0.013 0.000 0.819 92 L CB 1.113 43.168 42.059 -0.006 0.000 1.212 92 L HN 0.623 nan 8.230 nan 0.000 0.420 93 E N 4.525 124.713 120.200 -0.020 0.000 2.222 93 E HA 0.322 4.666 4.350 -0.010 0.000 0.272 93 E C -1.682 174.910 176.600 -0.013 0.000 0.982 93 E CA -1.708 54.682 56.400 -0.018 0.000 0.842 93 E CB 1.505 31.192 29.700 -0.021 0.000 1.144 93 E HN 0.361 nan 8.360 nan 0.000 0.397 94 P HA 0.072 nan 4.420 nan 0.000 0.251 94 P C 0.274 177.568 177.300 -0.009 0.000 1.223 94 P CA 0.408 63.503 63.100 -0.009 0.000 0.796 94 P CB 0.646 32.343 31.700 -0.006 0.000 1.068 95 E N 0.907 121.102 120.200 -0.008 0.000 2.085 95 E HA -0.027 4.318 4.350 -0.010 0.000 0.194 95 E C 1.697 178.291 176.600 -0.010 0.000 0.994 95 E CA 1.821 58.217 56.400 -0.008 0.000 0.801 95 E CB -0.974 28.723 29.700 -0.006 0.000 0.743 95 E HN 0.365 nan 8.360 nan 0.000 0.453 96 G N -0.060 108.733 108.800 -0.013 0.000 2.157 96 G HA2 -0.320 3.634 3.960 -0.010 0.000 0.239 96 G HA3 -0.320 3.634 3.960 -0.010 0.000 0.239 96 G C -0.258 174.632 174.900 -0.016 0.000 0.982 96 G CA 0.131 45.221 45.100 -0.016 0.000 0.650 96 G HN 0.242 nan 8.290 nan 0.000 0.527 97 Q N -0.122 119.670 119.800 -0.013 0.000 2.330 97 Q HA 0.455 4.790 4.340 -0.010 0.000 0.279 97 Q C 0.560 176.552 176.000 -0.014 0.000 1.024 97 Q CA 0.138 55.933 55.803 -0.013 0.000 0.900 97 Q CB 1.429 30.162 28.738 -0.009 0.000 1.221 97 Q HN 0.256 nan 8.270 nan 0.000 0.396 98 V N 4.297 124.200 119.914 -0.019 0.000 2.389 98 V HA 0.016 4.130 4.120 -0.010 0.000 0.264 98 V C 0.847 176.930 176.094 -0.018 0.000 1.049 98 V CA -0.120 62.166 62.300 -0.023 0.000 0.932 98 V CB 0.971 32.773 31.823 -0.035 0.000 1.011 98 V HN 0.774 nan 8.190 nan 0.000 0.475 99 V N 4.096 124.010 119.914 0.000 0.000 2.346 99 V HA 0.261 4.376 4.120 -0.010 0.000 0.244 99 V C 0.931 177.008 176.094 -0.028 0.000 1.037 99 V CA 1.793 64.111 62.300 0.030 0.000 1.029 99 V CB -0.015 31.877 31.823 0.116 0.000 0.663 99 V HN 0.973 nan 8.190 nan 0.000 0.454 100 A N -0.189 122.594 122.820 -0.062 0.000 2.601 100 A HA 0.639 4.953 4.320 -0.010 0.000 0.291 100 A C -2.095 175.400 177.584 -0.147 0.000 1.075 100 A CA -0.357 51.568 52.037 -0.187 0.000 0.671 100 A CB 1.337 20.110 19.000 -0.378 0.000 1.277 100 A HN 0.367 nan 8.150 nan 0.000 0.417 101 D N -0.305 119.976 120.400 -0.199 0.000 2.736 101 D HA 0.674 5.309 4.640 -0.010 0.000 0.223 101 D C -0.651 175.545 176.300 -0.173 0.000 1.231 101 D CA 0.038 53.954 54.000 -0.141 0.000 0.818 101 D CB 2.022 42.759 40.800 -0.105 0.000 1.587 101 D HN 1.440 nan 8.370 nan 0.000 0.463 102 A N 1.148 123.895 122.820 -0.122 0.000 2.587 102 A HA 0.637 4.951 4.320 -0.010 0.000 0.293 102 A C -1.582 175.961 177.584 -0.068 0.000 1.087 102 A CA -0.866 51.102 52.037 -0.115 0.000 0.692 102 A CB 1.677 20.604 19.000 -0.121 0.000 1.291 102 A HN 0.514 nan 8.150 nan 0.000 0.407 103 L N 1.568 122.757 121.223 -0.056 0.000 2.305 103 L HA 0.498 4.832 4.340 -0.010 0.000 0.284 103 L C -1.324 175.539 176.870 -0.013 0.000 1.013 103 L CA -0.618 54.204 54.840 -0.030 0.000 0.819 103 L CB 1.525 43.563 42.059 -0.034 0.000 1.227 103 L HN 0.560 nan 8.230 nan 0.000 0.417 104 I N 2.437 123.018 120.570 0.018 0.000 2.330 104 I HA 0.228 4.393 4.170 -0.010 0.000 0.286 104 I C 0.320 176.505 176.117 0.114 0.000 1.025 104 I CA 0.052 61.384 61.300 0.053 0.000 1.197 104 I CB 1.473 39.500 38.000 0.045 0.000 1.358 104 I HN 0.441 nan 8.210 nan 0.000 0.467 105 T N 7.329 121.916 114.554 0.055 0.000 2.771 105 T HA 0.629 4.974 4.350 -0.010 0.000 0.291 105 T C -0.340 174.395 174.700 0.058 0.000 0.954 105 T CA -0.158 61.931 62.100 -0.018 0.000 1.045 105 T CB 0.226 69.057 68.868 -0.061 0.000 0.917 105 T HN 0.361 nan 8.240 nan 0.000 0.484 106 F N 1.493 121.429 119.950 -0.024 0.000 2.650 106 F HA 0.886 5.407 4.527 -0.010 0.000 0.320 106 F C -0.777 175.047 175.800 0.040 0.000 1.091 106 F CA -1.556 56.445 58.000 0.002 0.000 0.962 106 F CB 0.929 39.907 39.000 -0.037 0.000 1.363 106 F HN 0.439 nan 8.300 nan 0.000 0.482 107 V N -2.085 118.002 119.914 0.288 0.000 3.160 107 V HA 0.730 4.844 4.120 -0.010 0.000 0.310 107 V C -1.332 174.956 176.094 0.323 0.000 1.181 107 V CA -1.256 61.158 62.300 0.190 0.000 1.047 107 V CB 1.414 33.282 31.823 0.075 0.000 1.068 107 V HN 1.138 nan 8.190 nan 0.000 0.441 108 C N 3.564 122.978 119.300 0.190 0.000 2.335 108 C HA 0.681 5.136 4.460 -0.010 0.000 0.318 108 C C 0.196 175.194 174.990 0.014 0.000 1.150 108 C CA -0.693 58.370 59.018 0.075 0.000 1.466 108 C CB -0.854 26.897 27.740 0.018 0.000 2.024 108 C HN 0.894 nan 8.230 nan 0.000 0.429 109 I N 0.016 120.588 120.570 0.004 0.000 2.440 109 I HA 0.408 4.573 4.170 -0.010 0.000 0.294 109 I C 0.140 176.246 176.117 -0.019 0.000 0.995 109 I CA 0.191 61.492 61.300 0.001 0.000 1.306 109 I CB 0.832 38.842 38.000 0.017 0.000 1.407 109 I HN 0.433 nan 8.210 nan 0.000 0.501 110 D N 5.969 126.364 120.400 -0.008 0.000 2.359 110 D HA 0.058 4.692 4.640 -0.010 0.000 0.250 110 D C 0.978 177.276 176.300 -0.003 0.000 1.264 110 D CA -0.254 53.742 54.000 -0.006 0.000 0.911 110 D CB 1.045 41.846 40.800 0.002 0.000 1.056 110 D HN 0.605 nan 8.370 nan 0.000 0.499 111 L N 4.397 125.616 121.223 -0.007 0.000 2.211 111 L HA -0.252 4.082 4.340 -0.010 0.000 0.216 111 L C 2.271 179.144 176.870 0.005 0.000 1.092 111 L CA 1.714 56.554 54.840 0.000 0.000 0.767 111 L CB -0.591 41.468 42.059 -0.001 0.000 0.894 111 L HN 0.409 nan 8.230 nan 0.000 0.437 112 K N -1.638 118.764 120.400 0.003 0.000 1.992 112 K HA -0.075 4.239 4.320 -0.010 0.000 0.210 112 K C 2.108 178.711 176.600 0.005 0.000 1.036 112 K CA 1.595 57.885 56.287 0.004 0.000 0.946 112 K CB -0.823 31.678 32.500 0.002 0.000 0.742 112 K HN 0.122 nan 8.250 nan 0.000 0.442 113 T N 0.125 114.682 114.554 0.005 0.000 3.007 113 T HA -0.151 4.193 4.350 -0.010 0.000 0.270 113 T C 0.609 175.313 174.700 0.008 0.000 1.107 113 T CA 0.696 62.800 62.100 0.006 0.000 1.118 113 T CB -0.232 68.639 68.868 0.006 0.000 0.889 113 T HN 0.345 nan 8.240 nan 0.000 0.506 114 Q N 0.132 119.937 119.800 0.008 0.000 2.475 114 Q HA -0.158 4.176 4.340 -0.010 0.000 0.280 114 Q C -0.924 175.083 176.000 0.012 0.000 1.234 114 Q CA 0.812 56.621 55.803 0.011 0.000 0.873 114 Q CB -0.985 27.761 28.738 0.014 0.000 1.256 114 Q HN 0.527 nan 8.270 nan 0.000 0.475 115 K N -0.574 119.832 120.400 0.010 0.000 2.318 115 K HA 0.702 5.017 4.320 -0.010 0.000 0.249 115 K C -0.612 175.994 176.600 0.010 0.000 0.942 115 K CA -0.191 56.102 56.287 0.010 0.000 0.808 115 K CB 1.561 34.065 32.500 0.007 0.000 1.189 115 K HN 0.230 nan 8.250 nan 0.000 0.428 116 A N 3.433 126.260 122.820 0.012 0.000 2.522 116 A HA 0.158 4.473 4.320 -0.010 0.000 0.256 116 A C 0.025 177.613 177.584 0.007 0.000 1.086 116 A CA -0.034 52.011 52.037 0.013 0.000 0.763 116 A CB -0.428 18.578 19.000 0.010 0.000 1.024 116 A HN 0.597 nan 8.150 nan 0.000 0.502 117 L N 2.033 123.261 121.223 0.007 0.000 2.418 117 L HA 0.455 4.789 4.340 -0.010 0.000 0.265 117 L C 1.079 177.950 176.870 0.002 0.000 1.143 117 L CA -0.480 54.362 54.840 0.004 0.000 0.809 117 L CB 0.879 42.939 42.059 0.000 0.000 1.124 117 L HN 0.780 nan 8.230 nan 0.000 0.456 118 A N 2.704 125.524 122.820 -0.001 0.000 2.488 118 A HA 0.251 4.565 4.320 -0.010 0.000 0.249 118 A C 0.936 178.518 177.584 -0.002 0.000 1.083 118 A CA -0.242 51.792 52.037 -0.005 0.000 0.768 118 A CB 0.049 19.046 19.000 -0.006 0.000 1.017 118 A HN 0.830 nan 8.150 nan 0.000 0.496 119 L N 1.632 122.853 121.223 -0.003 0.000 2.478 119 L HA -0.050 4.284 4.340 -0.010 0.000 0.223 119 L C 2.277 179.145 176.870 -0.003 0.000 1.140 119 L CA 1.111 55.955 54.840 0.007 0.000 0.842 119 L CB -0.332 41.736 42.059 0.015 0.000 0.953 119 L HN 1.019 nan 8.230 nan 0.000 0.452 120 E N 0.946 121.140 120.200 -0.010 0.000 2.016 120 E HA -0.132 4.212 4.350 -0.010 0.000 0.190 120 E C 2.034 178.626 176.600 -0.013 0.000 0.985 120 E CA 1.010 57.403 56.400 -0.012 0.000 0.802 120 E CB -0.151 29.541 29.700 -0.012 0.000 0.762 120 E HN 0.339 nan 8.360 nan 0.000 0.448 121 G N 0.993 109.788 108.800 -0.009 0.000 3.289 121 G HA2 -0.370 3.584 3.960 -0.010 0.000 0.242 121 G HA3 -0.370 3.584 3.960 -0.010 0.000 0.242 121 G C 0.959 175.851 174.900 -0.013 0.000 1.044 121 G CA 1.706 46.803 45.100 -0.006 0.000 0.747 121 G HN 0.533 nan 8.290 nan 0.000 1.087 122 E N -0.906 119.281 120.200 -0.022 0.000 2.753 122 E HA 0.244 4.588 4.350 -0.010 0.000 0.218 122 E C 1.717 178.261 176.600 -0.093 0.000 0.956 122 E CA -0.333 56.040 56.400 -0.045 0.000 1.244 122 E CB 0.499 30.188 29.700 -0.018 0.000 1.114 122 E HN 0.239 nan 8.360 nan 0.000 0.530 123 L N 0.619 121.799 121.223 -0.072 0.000 2.209 123 L HA 0.095 4.429 4.340 -0.010 0.000 0.207 123 L C 2.223 179.051 176.870 -0.070 0.000 1.094 123 L CA 1.055 55.841 54.840 -0.089 0.000 0.790 123 L CB -0.292 41.740 42.059 -0.044 0.000 0.932 123 L HN 0.032 nan 8.230 nan 0.000 0.447 124 R N 0.206 120.681 120.500 -0.041 0.000 2.115 124 R HA -0.249 4.085 4.340 -0.010 0.000 0.239 124 R C 2.143 178.414 176.300 -0.049 0.000 1.133 124 R CA 2.136 58.223 56.100 -0.023 0.000 0.935 124 R CB -0.478 29.810 30.300 -0.021 0.000 0.853 124 R HN 0.473 nan 8.270 nan 0.000 0.433 125 E N 0.524 120.671 120.200 -0.087 0.000 2.048 125 E HA -0.282 4.063 4.350 -0.010 0.000 0.202 125 E C 2.022 178.540 176.600 -0.137 0.000 1.021 125 E CA 2.198 58.530 56.400 -0.113 0.000 0.825 125 E CB -0.188 29.422 29.700 -0.151 0.000 0.756 125 E HN 0.467 nan 8.360 nan 0.000 0.454 126 K N 0.809 121.082 120.400 -0.212 0.000 2.148 126 K HA -0.098 4.216 4.320 -0.010 0.000 0.204 126 K C 1.670 178.222 176.600 -0.079 0.000 1.050 126 K CA 1.064 57.218 56.287 -0.221 0.000 0.942 126 K CB -0.219 32.045 32.500 -0.393 0.000 0.724 126 K HN 0.124 nan 8.250 nan 0.000 0.446 127 L N 1.357 122.562 121.223 -0.031 0.000 2.718 127 L HA 0.089 4.424 4.340 -0.010 0.000 0.242 127 L C 0.763 177.664 176.870 0.052 0.000 1.203 127 L CA 0.407 55.290 54.840 0.072 0.000 1.011 127 L CB -0.256 41.886 42.059 0.138 0.000 1.250 127 L HN 0.342 nan 8.230 nan 0.000 0.437 128 E N -1.557 118.647 120.200 0.007 0.000 2.652 128 E HA 0.008 4.352 4.350 -0.010 0.000 0.197 128 E C 0.328 176.921 176.600 -0.011 0.000 0.936 128 E CA -0.146 56.255 56.400 0.002 0.000 1.638 128 E CB 0.559 30.254 29.700 -0.008 0.000 1.884 128 E HN 0.481 nan 8.360 nan 0.000 1.005 132 K N 0.000 120.398 120.400 -0.004 0.000 2.780 132 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 132 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 132 K CB 0.000 32.504 32.500 0.007 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543