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 3o1p_1_A DATA FIRST_RESID 13 DATA SEQUENCE EPLAAGAVIL RRFAFNAAEQ LIRDINDVAS QSPFRQMVTP GGYTMSVAMT DATA SEQUENCE NCGHLGWTTH RQGYLYSPID PQTNKPWPAM PQSFHNLCQR AATAAGYPDF DATA SEQUENCE QPDACLINRY APGAKLCLHQ DKDEPDLRAP IVSVSLGLPA IFQFGGLKRN DATA SEQUENCE DPLKRLLLEH GDVVVWGGES RLFYHGIQPL KAGFHPLTID CRYNLTFRQA DATA SEQUENCE GK 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.611 176.600 0.017 0.000 1.382 13 E CA 0.000 56.410 56.400 0.017 0.000 0.976 13 E CB 0.000 29.712 29.700 0.021 0.000 0.812 14 P HA 0.134 nan 4.420 nan 0.000 0.274 14 P C 0.791 178.110 177.300 0.031 0.000 1.237 14 P CA -0.659 62.451 63.100 0.017 0.000 0.793 14 P CB 0.792 32.502 31.700 0.017 0.000 0.977 15 L N 0.515 121.745 121.223 0.013 0.000 1.970 15 L HA 0.041 4.409 4.340 0.046 0.000 0.212 15 L C 0.791 177.729 176.870 0.114 0.000 1.071 15 L CA 2.426 57.273 54.840 0.012 0.000 0.751 15 L CB -1.149 40.840 42.059 -0.115 0.000 0.889 15 L HN 0.793 nan 8.230 nan 0.000 0.432 16 A N -2.719 120.180 122.820 0.131 0.000 2.540 16 A HA 0.712 5.060 4.320 0.046 0.000 0.291 16 A C -0.829 176.839 177.584 0.140 0.000 1.083 16 A CA -0.379 51.794 52.037 0.226 0.000 0.650 16 A CB -0.232 19.057 19.000 0.482 0.000 1.292 16 A HN 0.500 nan 8.150 nan 0.000 0.435 17 A N -0.259 122.641 122.820 0.133 0.000 2.537 17 A HA 0.494 4.842 4.320 0.046 0.000 0.260 17 A C 1.628 179.236 177.584 0.041 0.000 1.082 17 A CA 1.297 53.375 52.037 0.069 0.000 0.765 17 A CB -1.250 17.792 19.000 0.069 0.000 1.019 17 A HN 2.845 nan 8.150 nan 0.000 0.507 18 G N 0.897 109.724 108.800 0.045 0.000 2.162 18 G HA2 0.171 4.159 3.960 0.046 0.000 0.260 18 G HA3 0.171 4.159 3.960 0.046 0.000 0.260 18 G C 0.364 175.362 174.900 0.164 0.000 0.976 18 G CA 0.523 45.678 45.100 0.092 0.000 0.655 18 G HN 2.269 nan 8.290 nan 0.000 0.533 19 A N -1.194 121.689 122.820 0.105 0.000 2.365 19 A HA 0.986 5.334 4.320 0.046 0.000 0.318 19 A C -0.459 177.132 177.584 0.011 0.000 1.091 19 A CA -0.057 52.027 52.037 0.079 0.000 0.763 19 A CB 2.696 21.715 19.000 0.032 0.000 1.248 19 A HN 1.708 nan 8.150 nan 0.000 0.442 20 V N 2.772 122.674 119.914 -0.020 0.000 3.087 20 V HA 0.645 4.792 4.120 0.046 0.000 0.306 20 V C -1.446 174.600 176.094 -0.079 0.000 1.187 20 V CA -0.632 61.641 62.300 -0.045 0.000 0.999 20 V CB 2.033 33.836 31.823 -0.033 0.000 1.049 20 V HN 0.999 nan 8.190 nan 0.000 0.431 21 I N 5.712 126.238 120.570 -0.074 0.000 2.354 21 I HA 0.544 4.742 4.170 0.046 0.000 0.292 21 I C -1.200 174.887 176.117 -0.050 0.000 0.989 21 I CA -0.720 60.533 61.300 -0.078 0.000 1.188 21 I CB 1.293 39.251 38.000 -0.070 0.000 1.342 21 I HN 0.621 nan 8.210 nan 0.000 0.457 22 L N 8.169 129.359 121.223 -0.055 0.000 2.321 22 L HA 0.491 4.859 4.340 0.046 0.000 0.272 22 L C 0.101 177.014 176.870 0.072 0.000 1.050 22 L CA -0.536 54.308 54.840 0.007 0.000 0.893 22 L CB 0.475 42.482 42.059 -0.086 0.000 1.272 22 L HN 0.555 nan 8.230 nan 0.000 0.435 23 R N 3.845 124.379 120.500 0.058 0.000 2.442 23 R HA 0.207 4.574 4.340 0.046 0.000 0.291 23 R C 0.267 176.614 176.300 0.078 0.000 1.069 23 R CA -0.508 55.622 56.100 0.050 0.000 1.022 23 R CB 0.430 30.745 30.300 0.024 0.000 0.976 23 R HN 0.446 nan 8.270 nan 0.000 0.443 24 R N 1.501 122.053 120.500 0.087 0.000 3.953 24 R HA -0.264 4.103 4.340 0.046 0.000 0.340 24 R C 0.753 177.135 176.300 0.138 0.000 1.195 24 R CA 0.928 57.095 56.100 0.110 0.000 0.929 24 R CB -2.581 27.726 30.300 0.011 0.000 1.402 24 R HN 0.727 nan 8.270 nan 0.000 0.540 25 F N 0.852 120.807 119.950 0.008 0.000 2.161 25 F HA -0.154 4.402 4.527 0.048 0.000 0.300 25 F C 2.069 177.876 175.800 0.011 0.000 1.089 25 F CA 2.259 60.259 58.000 0.001 0.000 1.282 25 F CB 0.061 39.046 39.000 -0.025 0.000 1.010 25 F HN 0.222 nan 8.300 nan 0.000 0.485 26 A N -1.295 121.631 122.820 0.177 0.000 2.379 26 A HA 0.090 4.438 4.320 0.046 0.000 0.236 26 A C 1.541 179.114 177.584 -0.018 0.000 1.272 26 A CA -0.330 51.745 52.037 0.062 0.000 0.886 26 A CB -1.416 17.614 19.000 0.050 0.000 0.962 26 A HN 0.501 nan 8.150 nan 0.000 0.504 27 F N 1.410 121.294 119.950 -0.109 0.000 2.095 27 F HA -0.252 4.303 4.527 0.046 0.000 0.298 27 F C 1.911 177.692 175.800 -0.032 0.000 1.104 27 F CA 2.461 60.409 58.000 -0.088 0.000 1.232 27 F CB -0.251 38.737 39.000 -0.020 0.000 0.987 27 F HN 0.399 nan 8.300 nan 0.000 0.475 28 N N -0.371 118.411 118.700 0.137 0.000 2.309 28 N HA -0.094 4.673 4.740 0.046 0.000 0.182 28 N C 1.635 177.131 175.510 -0.024 0.000 1.018 28 N CA 0.673 53.760 53.050 0.061 0.000 0.876 28 N CB -0.246 38.273 38.487 0.054 0.000 0.972 28 N HN 0.344 nan 8.380 nan 0.000 0.434 29 A N 0.705 123.501 122.820 -0.040 0.000 2.218 29 A HA 0.336 4.684 4.320 0.046 0.000 0.209 29 A C 2.183 179.747 177.584 -0.033 0.000 1.168 29 A CA 0.564 52.587 52.037 -0.023 0.000 0.804 29 A CB -0.204 18.792 19.000 -0.006 0.000 0.834 29 A HN 0.282 nan 8.150 nan 0.000 0.482 30 A N 0.585 123.348 122.820 -0.095 0.000 1.883 30 A HA -0.224 4.124 4.320 0.046 0.000 0.217 30 A C 1.875 179.463 177.584 0.007 0.000 1.186 30 A CA 1.780 53.765 52.037 -0.087 0.000 0.624 30 A CB -0.503 18.378 19.000 -0.197 0.000 0.822 30 A HN 0.611 nan 8.150 nan 0.000 0.444 31 E N -1.225 118.976 120.200 0.001 0.000 2.085 31 E HA -0.270 4.108 4.350 0.046 0.000 0.194 31 E C 2.286 178.910 176.600 0.041 0.000 0.994 31 E CA 1.481 57.897 56.400 0.027 0.000 0.801 31 E CB -0.127 29.580 29.700 0.011 0.000 0.743 31 E HN 0.687 nan 8.360 nan 0.000 0.453 32 Q N 0.989 120.814 119.800 0.041 0.000 2.079 32 Q HA -0.112 4.256 4.340 0.046 0.000 0.200 32 Q C 2.035 178.101 176.000 0.110 0.000 0.974 32 Q CA 1.238 57.078 55.803 0.063 0.000 0.840 32 Q CB -0.208 28.565 28.738 0.060 0.000 0.898 32 Q HN 0.274 nan 8.270 nan 0.000 0.430 33 L N -0.322 120.971 121.223 0.117 0.000 2.042 33 L HA -0.198 4.170 4.340 0.046 0.000 0.210 33 L C 2.345 179.317 176.870 0.169 0.000 1.076 33 L CA 1.247 56.199 54.840 0.186 0.000 0.749 33 L CB -0.511 41.559 42.059 0.019 0.000 0.893 33 L HN 0.289 nan 8.230 nan 0.000 0.432 34 I N -0.756 119.857 120.570 0.072 0.000 2.252 34 I HA -0.252 3.945 4.170 0.046 0.000 0.245 34 I C 2.760 178.899 176.117 0.036 0.000 1.102 34 I CA 1.055 62.368 61.300 0.022 0.000 1.385 34 I CB -0.312 37.721 38.000 0.056 0.000 1.064 34 I HN 0.182 nan 8.210 nan 0.000 0.414 35 R N 0.660 121.195 120.500 0.058 0.000 2.091 35 R HA -0.187 4.180 4.340 0.046 0.000 0.238 35 R C 1.784 178.106 176.300 0.036 0.000 1.136 35 R CA 1.684 57.811 56.100 0.045 0.000 0.959 35 R CB -0.366 29.958 30.300 0.040 0.000 0.856 35 R HN 0.383 nan 8.270 nan 0.000 0.437 36 D N 0.399 120.839 120.400 0.068 0.000 2.183 36 D HA -0.056 4.611 4.640 0.046 0.000 0.203 36 D C 1.909 178.201 176.300 -0.014 0.000 0.969 36 D CA 0.775 54.771 54.000 -0.006 0.000 0.842 36 D CB -0.064 40.706 40.800 -0.050 0.000 0.957 36 D HN 0.208 nan 8.370 nan 0.000 0.484 37 I N 1.368 122.023 120.570 0.141 0.000 2.163 37 I HA -0.296 3.902 4.170 0.046 0.000 0.243 37 I C 1.984 178.104 176.117 0.005 0.000 1.085 37 I CA 0.900 62.250 61.300 0.083 0.000 1.347 37 I CB -0.207 37.725 38.000 -0.113 0.000 1.044 37 I HN -0.037 nan 8.210 nan 0.000 0.408 38 N N 0.576 119.285 118.700 0.014 0.000 2.166 38 N HA -0.221 4.547 4.740 0.046 0.000 0.186 38 N C 1.531 177.050 175.510 0.014 0.000 1.019 38 N CA 1.583 54.661 53.050 0.047 0.000 0.856 38 N CB -0.511 38.010 38.487 0.056 0.000 0.993 38 N HN 0.386 nan 8.380 nan 0.000 0.426 39 D N 0.489 120.878 120.400 -0.018 0.000 2.117 39 D HA -0.063 4.604 4.640 0.046 0.000 0.198 39 D C 1.900 178.162 176.300 -0.064 0.000 0.982 39 D CA 0.522 54.498 54.000 -0.041 0.000 0.828 39 D CB 0.067 40.830 40.800 -0.061 0.000 0.967 39 D HN -0.071 nan 8.370 nan 0.000 0.464 40 V N 0.712 120.566 119.914 -0.100 0.000 2.295 40 V HA -0.209 3.939 4.120 0.046 0.000 0.246 40 V C 2.510 178.544 176.094 -0.100 0.000 1.049 40 V CA 1.854 64.086 62.300 -0.114 0.000 1.024 40 V CB -0.886 30.846 31.823 -0.153 0.000 0.648 40 V HN 0.338 nan 8.190 nan 0.000 0.447 41 A N 0.478 123.226 122.820 -0.121 0.000 2.066 41 A HA -0.135 4.213 4.320 0.046 0.000 0.218 41 A C 2.446 180.012 177.584 -0.030 0.000 1.157 41 A CA 1.642 53.594 52.037 -0.143 0.000 0.670 41 A CB -0.566 18.364 19.000 -0.116 0.000 0.804 41 A HN 0.688 nan 8.150 nan 0.000 0.453 42 S N -0.815 114.879 115.700 -0.010 0.000 2.474 42 S HA -0.154 4.343 4.470 0.046 0.000 0.235 42 S C 1.681 176.277 174.600 -0.008 0.000 0.997 42 S CA 1.303 59.506 58.200 0.006 0.000 0.949 42 S CB -0.202 63.002 63.200 0.006 0.000 0.766 42 S HN 0.718 nan 8.310 nan 0.000 0.517 43 Q N 0.318 120.105 119.800 -0.022 0.000 2.481 43 Q HA 0.330 4.698 4.340 0.046 0.000 0.219 43 Q C 0.108 176.091 176.000 -0.028 0.000 0.920 43 Q CA 0.381 56.169 55.803 -0.026 0.000 0.915 43 Q CB 0.404 29.124 28.738 -0.030 0.000 1.057 43 Q HN 0.357 nan 8.270 nan 0.000 0.581 44 S N 2.249 117.941 115.700 -0.014 0.000 2.577 44 S HA 0.373 4.870 4.470 0.046 0.000 0.294 44 S C -2.540 172.053 174.600 -0.012 0.000 1.161 44 S CA -1.139 57.069 58.200 0.013 0.000 1.143 44 S CB 1.139 64.431 63.200 0.153 0.000 0.991 44 S HN -0.014 nan 8.310 nan 0.000 0.475 45 P HA 0.131 nan 4.420 nan 0.000 0.269 45 P C -0.303 177.014 177.300 0.029 0.000 1.215 45 P CA -0.299 62.814 63.100 0.021 0.000 0.780 45 P CB 0.259 32.000 31.700 0.069 0.000 0.898 46 F N 2.241 122.256 119.950 0.108 0.000 2.607 46 F HA 0.086 4.640 4.527 0.045 0.000 0.374 46 F C 1.733 177.588 175.800 0.092 0.000 1.104 46 F CA 0.868 58.933 58.000 0.109 0.000 1.296 46 F CB 0.324 39.389 39.000 0.108 0.000 1.085 46 F HN 0.225 nan 8.300 nan 0.000 0.584 47 R N 3.347 124.020 120.500 0.288 0.000 2.668 47 R HA 0.337 4.704 4.340 0.046 0.000 0.272 47 R C -1.858 174.542 176.300 0.166 0.000 1.019 47 R CA -0.998 55.216 56.100 0.189 0.000 0.894 47 R CB 1.073 31.459 30.300 0.143 0.000 1.228 47 R HN 0.691 nan 8.270 nan 0.000 0.460 48 Q N 2.938 122.808 119.800 0.117 0.000 2.337 48 Q HA 0.338 4.705 4.340 0.046 0.000 0.255 48 Q C -0.153 175.902 176.000 0.092 0.000 0.997 48 Q CA -0.150 55.708 55.803 0.092 0.000 0.925 48 Q CB 1.443 30.219 28.738 0.064 0.000 1.212 48 Q HN 0.445 nan 8.270 nan 0.000 0.436 49 M N 1.571 121.233 119.600 0.102 0.000 2.241 49 M HA 0.211 4.719 4.480 0.046 0.000 0.335 49 M C -0.342 176.011 176.300 0.089 0.000 1.122 49 M CA -0.363 54.991 55.300 0.091 0.000 1.164 49 M CB 0.864 33.516 32.600 0.087 0.000 1.459 49 M HN 0.250 nan 8.290 nan 0.000 0.461 50 V N 1.247 121.205 119.914 0.073 0.000 2.394 50 V HA 0.280 4.428 4.120 0.046 0.000 0.282 50 V C 0.476 176.625 176.094 0.091 0.000 1.031 50 V CA -0.859 61.486 62.300 0.074 0.000 0.881 50 V CB 1.235 33.081 31.823 0.037 0.000 0.982 50 V HN 0.988 nan 8.190 nan 0.000 0.451 51 T N 3.086 117.720 114.554 0.134 0.000 2.802 51 T HA 0.185 4.563 4.350 0.046 0.000 0.305 51 T C -1.627 173.130 174.700 0.095 0.000 1.053 51 T CA -1.196 61.011 62.100 0.178 0.000 1.058 51 T CB 0.768 69.780 68.868 0.241 0.000 0.988 51 T HN 0.450 nan 8.240 nan 0.000 0.539 52 P HA 0.013 nan 4.420 nan 0.000 0.217 52 P C 1.645 178.939 177.300 -0.011 0.000 1.148 52 P CA 1.239 64.339 63.100 -0.001 0.000 0.828 52 P CB -0.391 31.280 31.700 -0.047 0.000 0.783 53 G N -1.801 107.016 108.800 0.029 0.000 2.744 53 G HA2 0.192 4.180 3.960 0.046 0.000 0.211 53 G HA3 0.192 4.180 3.960 0.046 0.000 0.211 53 G C 1.058 175.867 174.900 -0.153 0.000 1.143 53 G CA 0.546 45.645 45.100 -0.002 0.000 0.788 53 G HN 0.440 nan 8.290 nan 0.000 0.534 54 G N -1.778 106.943 108.800 -0.132 0.000 2.148 54 G HA2 -0.230 3.757 3.960 0.046 0.000 0.203 54 G HA3 -0.230 3.757 3.960 0.046 0.000 0.203 54 G C -0.068 174.651 174.900 -0.302 0.000 0.993 54 G CA -0.214 44.750 45.100 -0.228 0.000 0.661 54 G HN 0.420 nan 8.290 nan 0.000 0.518 55 Y N 1.023 121.345 120.300 0.038 0.000 2.342 55 Y HA 0.560 5.137 4.550 0.045 0.000 0.334 55 Y C 1.049 176.976 175.900 0.045 0.000 1.067 55 Y CA -0.428 57.696 58.100 0.039 0.000 1.128 55 Y CB 1.671 40.157 38.460 0.043 0.000 1.200 55 Y HN 0.039 nan 8.280 nan 0.000 0.464 56 T N 5.378 120.052 114.554 0.200 0.000 2.761 56 T HA 0.239 4.617 4.350 0.046 0.000 0.296 56 T C 0.244 175.016 174.700 0.119 0.000 0.934 56 T CA -0.497 61.679 62.100 0.128 0.000 1.091 56 T CB 0.038 68.962 68.868 0.092 0.000 0.896 56 T HN 0.455 nan 8.240 nan 0.000 0.515 57 M N 2.412 122.073 119.600 0.102 0.000 2.252 57 M HA 0.048 4.556 4.480 0.046 0.000 0.333 57 M C 1.849 178.169 176.300 0.034 0.000 1.111 57 M CA -0.145 55.197 55.300 0.070 0.000 1.140 57 M CB 0.647 33.290 32.600 0.072 0.000 1.538 57 M HN 0.803 nan 8.290 nan 0.000 0.448 58 S N 0.863 116.567 115.700 0.006 0.000 2.446 58 S HA 0.054 4.552 4.470 0.046 0.000 0.225 58 S C 0.596 175.148 174.600 -0.080 0.000 1.016 58 S CA -0.160 58.031 58.200 -0.016 0.000 0.943 58 S CB -0.194 63.005 63.200 -0.001 0.000 0.786 58 S HN 0.527 nan 8.310 nan 0.000 0.508 59 V N 2.631 122.457 119.914 -0.146 0.000 2.555 59 V HA 0.610 4.758 4.120 0.046 0.000 0.286 59 V C 0.623 176.642 176.094 -0.125 0.000 1.044 59 V CA -0.322 61.801 62.300 -0.294 0.000 1.026 59 V CB 0.532 32.070 31.823 -0.475 0.000 0.981 59 V HN 0.600 nan 8.190 nan 0.000 0.480 60 A N 7.003 129.758 122.820 -0.109 0.000 2.309 60 A HA 0.864 5.211 4.320 0.046 0.000 0.298 60 A C -0.333 177.393 177.584 0.236 0.000 1.165 60 A CA -0.493 51.581 52.037 0.062 0.000 0.821 60 A CB 0.570 19.589 19.000 0.030 0.000 1.102 60 A HN 0.832 nan 8.150 nan 0.000 0.500 61 M N 1.096 120.897 119.600 0.336 0.000 2.572 61 M HA 0.574 5.081 4.480 0.046 0.000 0.299 61 M C -0.145 176.282 176.300 0.212 0.000 1.205 61 M CA -0.313 55.175 55.300 0.313 0.000 0.876 61 M CB 2.758 35.472 32.600 0.190 0.000 1.728 61 M HN 0.796 nan 8.290 nan 0.000 0.458 62 T N 0.309 114.865 114.554 0.003 0.000 2.681 62 T HA 0.600 4.977 4.350 0.046 0.000 0.296 62 T C -1.787 172.766 174.700 -0.245 0.000 1.157 62 T CA -0.727 61.303 62.100 -0.115 0.000 1.025 62 T CB 1.744 70.430 68.868 -0.304 0.000 1.441 62 T HN 0.769 nan 8.240 nan 0.000 0.504 63 N N -0.377 118.092 118.700 -0.384 0.000 2.416 63 N HA 0.664 5.432 4.740 0.046 0.000 0.276 63 N C -1.143 174.228 175.510 -0.231 0.000 1.261 63 N CA -0.451 52.273 53.050 -0.543 0.000 0.790 63 N CB 1.988 39.676 38.487 -1.331 0.000 1.554 63 N HN 0.974 nan 8.380 nan 0.000 0.481 64 C N -1.691 117.502 119.300 -0.178 0.000 3.154 64 C HA 0.988 5.476 4.460 0.046 0.000 0.312 64 C C 0.704 175.653 174.990 -0.069 0.000 1.349 64 C CA -0.083 58.901 59.018 -0.057 0.000 1.518 64 C CB 0.781 28.469 27.740 -0.086 0.000 1.934 64 C HN 1.019 nan 8.230 nan 0.000 0.462 65 G N 0.144 108.908 108.800 -0.060 0.000 2.698 65 G HA2 -0.030 3.957 3.960 0.046 0.000 0.225 65 G HA3 -0.030 3.957 3.960 0.046 0.000 0.225 65 G C 0.026 174.878 174.900 -0.080 0.000 1.345 65 G CA 0.373 45.391 45.100 -0.137 0.000 0.871 65 G HN 1.167 nan 8.290 nan 0.000 0.540 66 H N -0.565 118.548 119.070 0.071 0.000 2.428 66 H HA 0.157 4.741 4.556 0.045 0.000 0.296 66 H C 1.333 176.749 175.328 0.147 0.000 1.062 66 H CA 1.670 57.775 56.048 0.096 0.000 1.350 66 H CB 0.062 29.854 29.762 0.050 0.000 1.403 66 H HN 0.313 nan 8.280 nan 0.000 0.533 67 L N 0.095 121.433 121.223 0.192 0.000 2.386 67 L HA 0.547 4.915 4.340 0.046 0.000 0.271 67 L C 0.320 177.199 176.870 0.015 0.000 0.993 67 L CA -0.902 54.047 54.840 0.182 0.000 0.819 67 L CB 2.586 44.728 42.059 0.138 0.000 1.294 67 L HN 0.021 nan 8.230 nan 0.000 0.414 68 G N 0.732 109.470 108.800 -0.103 0.000 2.461 68 G HA2 0.377 4.364 3.960 0.046 0.000 0.323 68 G HA3 0.377 4.364 3.960 0.046 0.000 0.323 68 G C -2.000 172.852 174.900 -0.081 0.000 1.229 68 G CA -0.432 44.317 45.100 -0.584 0.000 0.941 68 G HN 0.577 nan 8.290 nan 0.000 0.477 69 W N 3.185 124.315 121.300 -0.285 0.000 2.266 69 W HA 0.529 5.214 4.660 0.041 0.000 0.317 69 W C 0.539 176.902 176.519 -0.260 0.000 1.310 69 W CA 0.296 57.364 57.345 -0.462 0.000 1.207 69 W CB 1.154 30.333 29.460 -0.467 0.000 1.199 69 W HN 0.700 nan 8.180 nan 0.000 0.544 70 T N 1.640 115.644 114.554 -0.917 0.000 2.843 70 T HA 0.579 4.957 4.350 0.046 0.000 0.302 70 T C -0.086 174.032 174.700 -0.969 0.000 1.232 70 T CA -0.681 61.004 62.100 -0.692 0.000 1.009 70 T CB 1.228 69.986 68.868 -0.184 0.000 1.254 70 T HN 0.526 nan 8.240 nan 0.000 0.504 71 T N -0.917 113.309 114.554 -0.548 0.000 2.902 71 T HA 0.629 5.007 4.350 0.046 0.000 0.280 71 T C -0.410 174.285 174.700 -0.007 0.000 0.992 71 T CA -0.574 61.392 62.100 -0.223 0.000 1.015 71 T CB 1.105 69.947 68.868 -0.043 0.000 1.044 71 T HN 0.929 nan 8.240 nan 0.000 0.520 72 H N -0.793 118.227 119.070 -0.083 0.000 2.966 72 H HA 0.386 4.969 4.556 0.045 0.000 0.330 72 H C 1.037 176.336 175.328 -0.048 0.000 1.292 72 H CA -1.076 54.934 56.048 -0.065 0.000 1.127 72 H CB 1.916 31.636 29.762 -0.071 0.000 1.863 72 H HN 0.618 nan 8.280 nan 0.000 0.543 73 R N 0.208 120.534 120.500 -0.290 0.000 2.105 73 R HA -0.164 4.203 4.340 0.046 0.000 0.239 73 R C 1.385 177.602 176.300 -0.137 0.000 1.135 73 R CA 1.906 57.878 56.100 -0.213 0.000 0.967 73 R CB -0.011 30.122 30.300 -0.279 0.000 0.861 73 R HN 0.528 nan 8.270 nan 0.000 0.442 74 Q N -1.000 118.727 119.800 -0.121 0.000 2.425 74 Q HA 0.196 4.564 4.340 0.046 0.000 0.204 74 Q C 0.496 176.468 176.000 -0.047 0.000 0.933 74 Q CA 0.557 56.333 55.803 -0.046 0.000 0.939 74 Q CB 1.437 30.185 28.738 0.017 0.000 1.044 74 Q HN 0.442 nan 8.270 nan 0.000 0.513 75 G N -1.414 107.351 108.800 -0.058 0.000 2.334 75 G HA2 0.000 3.988 3.960 0.046 0.000 0.249 75 G HA3 0.000 3.988 3.960 0.046 0.000 0.249 75 G C -1.811 173.011 174.900 -0.129 0.000 1.327 75 G CA -1.055 43.925 45.100 -0.200 0.000 0.979 75 G HN -0.053 nan 8.290 nan 0.000 0.471 76 Y N -0.504 119.753 120.300 -0.071 0.000 2.419 76 Y HA 0.893 5.469 4.550 0.043 0.000 0.328 76 Y C 0.327 176.071 175.900 -0.260 0.000 1.162 76 Y CA -1.374 56.569 58.100 -0.261 0.000 1.174 76 Y CB 1.746 40.151 38.460 -0.092 0.000 1.228 76 Y HN 0.753 nan 8.280 nan 0.000 0.473 77 L N 1.486 122.517 121.223 -0.320 0.000 2.549 77 L HA 0.513 4.881 4.340 0.046 0.000 0.259 77 L C -2.199 174.471 176.870 -0.333 0.000 0.934 77 L CA -0.820 53.889 54.840 -0.217 0.000 0.865 77 L CB 1.530 43.478 42.059 -0.184 0.000 1.352 77 L HN 0.517 nan 8.230 nan 0.000 0.410 78 Y N 2.716 123.021 120.300 0.009 0.000 2.327 78 Y HA 0.646 5.221 4.550 0.042 0.000 0.336 78 Y C 0.511 176.449 175.900 0.063 0.000 1.035 78 Y CA 0.358 58.492 58.100 0.056 0.000 1.165 78 Y CB 1.862 40.385 38.460 0.105 0.000 1.181 78 Y HN 0.641 nan 8.280 nan 0.000 0.494 79 S N 4.386 120.249 115.700 0.272 0.000 2.536 79 S HA 0.412 4.910 4.470 0.046 0.000 0.287 79 S C -2.123 172.715 174.600 0.397 0.000 1.101 79 S CA -1.944 56.406 58.200 0.250 0.000 0.950 79 S CB 1.521 64.816 63.200 0.158 0.000 1.056 79 S HN 0.428 nan 8.310 nan 0.000 0.481 80 P HA 0.186 nan 4.420 nan 0.000 0.236 80 P C -0.182 177.209 177.300 0.152 0.000 1.177 80 P CA 0.370 63.634 63.100 0.274 0.000 0.773 80 P CB 0.061 31.850 31.700 0.149 0.000 0.878 81 I N 0.739 121.309 120.570 -0.001 0.000 2.433 81 I HA 0.242 4.440 4.170 0.046 0.000 0.292 81 I C 0.165 175.908 176.117 -0.623 0.000 1.001 81 I CA -1.368 59.753 61.300 -0.299 0.000 1.119 81 I CB 1.593 39.490 38.000 -0.171 0.000 1.289 81 I HN -0.189 nan 8.210 nan 0.000 0.438 82 D N 8.963 128.643 120.400 -1.200 0.000 2.358 82 D HA 0.126 4.794 4.640 0.046 0.000 0.258 82 D C -1.594 174.375 176.300 -0.551 0.000 1.223 82 D CA -1.687 51.468 54.000 -1.409 0.000 0.886 82 D CB 1.556 41.477 40.800 -1.466 0.000 1.120 82 D HN 0.228 nan 8.370 nan 0.000 0.482 83 P HA -0.119 nan 4.420 nan 0.000 0.226 83 P C 1.116 178.350 177.300 -0.111 0.000 1.153 83 P CA 0.783 63.800 63.100 -0.138 0.000 0.777 83 P CB 0.422 32.098 31.700 -0.040 0.000 0.794 84 Q N 0.498 120.219 119.800 -0.132 0.000 2.123 84 Q HA -0.063 4.305 4.340 0.046 0.000 0.196 84 Q C 1.950 177.888 176.000 -0.103 0.000 0.958 84 Q CA 2.019 57.773 55.803 -0.081 0.000 0.841 84 Q CB -0.206 28.509 28.738 -0.040 0.000 0.915 84 Q HN 0.245 nan 8.270 nan 0.000 0.455 85 T N -3.436 111.017 114.554 -0.168 0.000 3.037 85 T HA 0.137 4.515 4.350 0.046 0.000 0.252 85 T C 0.324 174.935 174.700 -0.149 0.000 1.073 85 T CA 0.592 62.603 62.100 -0.147 0.000 1.091 85 T CB -0.134 68.632 68.868 -0.170 0.000 0.935 85 T HN 0.540 nan 8.240 nan 0.000 0.488 86 N N 0.493 119.082 118.700 -0.185 0.000 2.741 86 N HA -0.146 4.621 4.740 0.046 0.000 0.251 86 N C -0.662 174.751 175.510 -0.163 0.000 1.112 86 N CA 0.888 53.843 53.050 -0.159 0.000 0.750 86 N CB -1.132 37.295 38.487 -0.100 0.000 1.119 86 N HN 0.575 nan 8.380 nan 0.000 0.561 87 K N -0.310 119.961 120.400 -0.215 0.000 2.350 87 K HA 0.530 4.878 4.320 0.046 0.000 0.241 87 K C -2.656 173.784 176.600 -0.267 0.000 0.994 87 K CA -2.169 54.006 56.287 -0.186 0.000 0.839 87 K CB 1.432 33.846 32.500 -0.143 0.000 1.244 87 K HN -0.237 nan 8.250 nan 0.000 0.443 88 P HA -0.086 nan 4.420 nan 0.000 0.267 88 P C -0.903 176.294 177.300 -0.171 0.000 1.201 88 P CA 0.087 63.099 63.100 -0.147 0.000 0.775 88 P CB 0.269 31.956 31.700 -0.021 0.000 0.854 89 W N 2.940 124.232 121.300 -0.013 0.000 2.187 89 W HA 0.153 4.841 4.660 0.047 0.000 0.348 89 W C -1.629 174.856 176.519 -0.055 0.000 1.282 89 W CA -1.211 56.114 57.345 -0.033 0.000 1.271 89 W CB -1.393 28.056 29.460 -0.019 0.000 1.170 89 W HN 0.357 nan 8.180 nan 0.000 0.583 90 P HA 0.075 nan 4.420 nan 0.000 0.267 90 P C -0.343 176.956 177.300 -0.001 0.000 1.200 90 P CA -0.098 63.025 63.100 0.037 0.000 0.772 90 P CB 0.340 32.035 31.700 -0.009 0.000 0.855 91 A N 3.600 126.388 122.820 -0.053 0.000 2.555 91 A HA 0.057 4.405 4.320 0.046 0.000 0.233 91 A C 0.548 178.046 177.584 -0.142 0.000 1.060 91 A CA -0.061 51.912 52.037 -0.107 0.000 0.759 91 A CB -0.533 18.407 19.000 -0.100 0.000 0.995 91 A HN 0.663 nan 8.150 nan 0.000 0.506 92 M N 3.261 122.772 119.600 -0.149 0.000 2.268 92 M HA 0.191 4.699 4.480 0.046 0.000 0.349 92 M C -2.122 174.085 176.300 -0.155 0.000 1.485 92 M CA -1.405 53.827 55.300 -0.114 0.000 1.094 92 M CB 0.178 32.796 32.600 0.030 0.000 1.843 92 M HN 0.358 nan 8.290 nan 0.000 0.460 93 P HA -0.057 nan 4.420 nan 0.000 0.266 93 P C 0.054 177.321 177.300 -0.054 0.000 1.195 93 P CA -0.089 62.836 63.100 -0.292 0.000 0.768 93 P CB 0.476 31.796 31.700 -0.634 0.000 0.838 94 Q N 2.413 122.199 119.800 -0.023 0.000 2.181 94 Q HA -0.187 4.181 4.340 0.046 0.000 0.205 94 Q C 1.667 177.742 176.000 0.124 0.000 0.980 94 Q CA 2.586 58.415 55.803 0.044 0.000 0.862 94 Q CB -0.384 28.357 28.738 0.005 0.000 0.905 94 Q HN 0.600 nan 8.270 nan 0.000 0.429 95 S N -0.420 115.362 115.700 0.136 0.000 2.368 95 S HA -0.116 4.382 4.470 0.046 0.000 0.225 95 S C 1.836 176.633 174.600 0.329 0.000 1.030 95 S CA 0.992 59.314 58.200 0.203 0.000 0.999 95 S CB -0.658 62.666 63.200 0.208 0.000 0.844 95 S HN 0.286 nan 8.310 nan 0.000 0.459 96 F N 2.221 122.238 119.950 0.112 0.000 2.075 96 F HA 0.008 4.563 4.527 0.046 0.000 0.297 96 F C 2.844 178.643 175.800 -0.002 0.000 1.113 96 F CA 1.104 59.227 58.000 0.206 0.000 1.218 96 F CB -1.397 37.829 39.000 0.376 0.000 0.984 96 F HN 0.377 nan 8.300 nan 0.000 0.472 97 H N -0.068 119.103 119.070 0.168 0.000 2.353 97 H HA -0.155 4.429 4.556 0.046 0.000 0.300 97 H C 2.073 177.338 175.328 -0.106 0.000 1.090 97 H CA 1.688 57.713 56.048 -0.039 0.000 1.327 97 H CB -0.269 29.485 29.762 -0.012 0.000 1.383 97 H HN 0.154 nan 8.280 nan 0.000 0.508 98 N N 0.846 119.598 118.700 0.085 0.000 2.106 98 N HA -0.126 4.641 4.740 0.046 0.000 0.188 98 N C 2.215 177.706 175.510 -0.030 0.000 1.029 98 N CA 0.699 53.773 53.050 0.040 0.000 0.848 98 N CB -0.553 37.977 38.487 0.072 0.000 1.007 98 N HN 0.310 nan 8.380 nan 0.000 0.423 99 L N 0.436 121.642 121.223 -0.028 0.000 2.046 99 L HA -0.157 4.211 4.340 0.046 0.000 0.208 99 L C 2.438 179.225 176.870 -0.137 0.000 1.077 99 L CA 1.587 56.419 54.840 -0.012 0.000 0.747 99 L CB -1.395 40.669 42.059 0.010 0.000 0.896 99 L HN 0.375 nan 8.230 nan 0.000 0.432 100 C N 0.156 119.191 119.300 -0.441 0.000 2.413 100 C HA -0.206 4.282 4.460 0.046 0.000 0.276 100 C C 2.930 177.706 174.990 -0.357 0.000 1.236 100 C CA 1.398 60.023 59.018 -0.655 0.000 1.735 100 C CB -0.829 26.091 27.740 -1.365 0.000 2.031 100 C HN 0.660 nan 8.230 nan 0.000 0.474 101 Q N 0.554 120.153 119.800 -0.334 0.000 2.050 101 Q HA -0.183 4.185 4.340 0.046 0.000 0.202 101 Q C 2.477 178.436 176.000 -0.070 0.000 0.980 101 Q CA 1.767 57.454 55.803 -0.193 0.000 0.840 101 Q CB -0.403 28.232 28.738 -0.173 0.000 0.898 101 Q HN 0.718 nan 8.270 nan 0.000 0.424 102 R N -0.319 120.176 120.500 -0.008 0.000 2.081 102 R HA -0.080 4.288 4.340 0.046 0.000 0.235 102 R C 2.361 178.692 176.300 0.051 0.000 1.131 102 R CA 1.184 57.357 56.100 0.122 0.000 0.960 102 R CB -0.402 30.052 30.300 0.257 0.000 0.856 102 R HN 0.257 nan 8.270 nan 0.000 0.436 103 A N 1.465 124.175 122.820 -0.183 0.000 1.873 103 A HA -0.070 4.278 4.320 0.046 0.000 0.215 103 A C 2.417 179.767 177.584 -0.388 0.000 1.186 103 A CA 1.563 53.164 52.037 -0.726 0.000 0.616 103 A CB -0.637 17.966 19.000 -0.660 0.000 0.823 103 A HN 0.378 nan 8.150 nan 0.000 0.442 104 A N -0.900 121.804 122.820 -0.193 0.000 1.908 104 A HA -0.111 4.237 4.320 0.046 0.000 0.218 104 A C 2.308 179.888 177.584 -0.006 0.000 1.181 104 A CA 2.383 54.381 52.037 -0.065 0.000 0.627 104 A CB -1.341 17.704 19.000 0.074 0.000 0.818 104 A HN 0.433 nan 8.150 nan 0.000 0.445 105 T N 0.311 114.854 114.554 -0.018 0.000 2.708 105 T HA -0.044 4.333 4.350 0.046 0.000 0.266 105 T C 2.197 176.882 174.700 -0.026 0.000 1.037 105 T CA 1.653 63.752 62.100 -0.002 0.000 1.146 105 T CB -0.462 68.416 68.868 0.017 0.000 0.865 105 T HN 0.610 nan 8.240 nan 0.000 0.435 106 A N 1.166 123.954 122.820 -0.052 0.000 1.972 106 A HA 0.231 4.578 4.320 0.046 0.000 0.219 106 A C 2.399 179.935 177.584 -0.080 0.000 1.169 106 A CA 1.590 53.601 52.037 -0.044 0.000 0.635 106 A CB -0.713 18.263 19.000 -0.041 0.000 0.810 106 A HN 0.508 nan 8.150 nan 0.000 0.446 107 A N -2.002 120.756 122.820 -0.104 0.000 2.251 107 A HA 0.429 4.777 4.320 0.046 0.000 0.209 107 A C 1.641 179.173 177.584 -0.086 0.000 1.187 107 A CA 1.135 53.135 52.037 -0.062 0.000 0.823 107 A CB -0.725 18.262 19.000 -0.022 0.000 0.846 107 A HN 1.850 nan 8.150 nan 0.000 0.486 108 G N -2.285 106.439 108.800 -0.127 0.000 2.131 108 G HA2 -0.255 3.733 3.960 0.046 0.000 0.223 108 G HA3 -0.255 3.733 3.960 0.046 0.000 0.223 108 G C -0.133 174.504 174.900 -0.438 0.000 0.990 108 G CA 0.235 45.173 45.100 -0.270 0.000 0.671 108 G HN 0.500 nan 8.290 nan 0.000 0.521 109 Y N 0.041 120.288 120.300 -0.089 0.000 2.553 109 Y HA 0.347 4.924 4.550 0.045 0.000 0.369 109 Y C -1.061 174.826 175.900 -0.023 0.000 0.964 109 Y CA -1.587 56.467 58.100 -0.077 0.000 1.156 109 Y CB 1.317 39.682 38.460 -0.158 0.000 1.218 109 Y HN 0.128 nan 8.280 nan 0.000 0.630 110 P HA -0.117 nan 4.420 nan 0.000 0.222 110 P C 0.308 177.656 177.300 0.080 0.000 1.147 110 P CA 1.398 64.532 63.100 0.057 0.000 0.790 110 P CB 0.553 32.264 31.700 0.018 0.000 0.780 111 D N -1.322 119.143 120.400 0.108 0.000 2.339 111 D HA 0.036 4.703 4.640 0.046 0.000 0.217 111 D C 0.399 176.784 176.300 0.143 0.000 1.050 111 D CA -0.263 53.796 54.000 0.098 0.000 0.856 111 D CB -0.604 40.244 40.800 0.080 0.000 0.922 111 D HN 0.100 nan 8.370 nan 0.000 0.518 112 F N 2.569 122.512 119.950 -0.010 0.000 2.578 112 F HA 0.065 4.621 4.527 0.047 0.000 0.381 112 F C 0.216 175.976 175.800 -0.066 0.000 1.069 112 F CA -0.071 57.897 58.000 -0.054 0.000 1.231 112 F CB 0.460 39.396 39.000 -0.107 0.000 1.086 112 F HN -0.226 nan 8.300 nan 0.000 0.564 113 Q N 8.506 128.042 119.800 -0.439 0.000 2.558 113 Q HA 0.296 4.663 4.340 0.046 0.000 0.252 113 Q C -2.544 173.082 176.000 -0.624 0.000 1.015 113 Q CA -1.905 53.627 55.803 -0.451 0.000 0.720 113 Q CB 1.320 29.977 28.738 -0.136 0.000 1.215 113 Q HN 0.441 nan 8.270 nan 0.000 0.500 114 P HA 0.116 nan 4.420 nan 0.000 0.275 114 P C -0.197 177.027 177.300 -0.126 0.000 1.228 114 P CA -0.101 62.672 63.100 -0.544 0.000 0.786 114 P CB 0.982 32.424 31.700 -0.430 0.000 0.927 115 D N -0.097 120.283 120.400 -0.034 0.000 2.540 115 D HA 0.426 5.093 4.640 0.046 0.000 0.229 115 D C -0.290 176.040 176.300 0.050 0.000 1.250 115 D CA -0.546 53.496 54.000 0.072 0.000 0.817 115 D CB 0.199 41.059 40.800 0.100 0.000 1.060 115 D HN 0.389 nan 8.370 nan 0.000 0.508 116 A N -0.321 122.514 122.820 0.025 0.000 2.513 116 A HA 0.599 4.947 4.320 0.046 0.000 0.296 116 A C -1.503 176.074 177.584 -0.012 0.000 1.052 116 A CA -0.835 51.199 52.037 -0.005 0.000 0.714 116 A CB 1.370 20.343 19.000 -0.046 0.000 1.279 116 A HN 0.323 nan 8.150 nan 0.000 0.397 117 C N 3.895 123.138 119.300 -0.094 0.000 2.432 117 C HA 0.719 5.207 4.460 0.046 0.000 0.334 117 C C -1.098 173.753 174.990 -0.231 0.000 1.155 117 C CA -0.588 58.275 59.018 -0.258 0.000 1.335 117 C CB 0.061 27.609 27.740 -0.320 0.000 1.964 117 C HN 1.126 nan 8.230 nan 0.000 0.444 118 L N 7.712 128.804 121.223 -0.217 0.000 2.276 118 L HA 0.674 5.041 4.340 0.046 0.000 0.286 118 L C -0.438 176.358 176.870 -0.124 0.000 1.061 118 L CA 0.043 54.792 54.840 -0.151 0.000 0.807 118 L CB 0.822 42.826 42.059 -0.092 0.000 1.177 118 L HN 0.631 nan 8.230 nan 0.000 0.429 119 I N 5.157 125.699 120.570 -0.046 0.000 2.330 119 I HA 0.329 4.527 4.170 0.046 0.000 0.289 119 I C -0.429 175.849 176.117 0.269 0.000 1.001 119 I CA -0.415 60.938 61.300 0.089 0.000 1.193 119 I CB 0.867 38.923 38.000 0.093 0.000 1.345 119 I HN 0.669 nan 8.210 nan 0.000 0.461 120 N N 5.967 124.826 118.700 0.265 0.000 2.421 120 N HA 0.486 5.254 4.740 0.046 0.000 0.285 120 N C -0.635 175.029 175.510 0.257 0.000 1.027 120 N CA -0.875 52.303 53.050 0.213 0.000 0.918 120 N CB 1.722 40.301 38.487 0.154 0.000 1.152 120 N HN 0.495 nan 8.380 nan 0.000 0.485 121 R N 2.549 123.051 120.500 0.002 0.000 2.439 121 R HA 0.308 4.675 4.340 0.046 0.000 0.310 121 R C -1.542 174.588 176.300 -0.283 0.000 0.955 121 R CA -0.563 55.411 56.100 -0.209 0.000 0.853 121 R CB 0.575 30.463 30.300 -0.687 0.000 1.171 121 R HN 0.540 nan 8.270 nan 0.000 0.449 122 Y N 2.596 122.773 120.300 -0.205 0.000 2.342 122 Y HA 0.450 5.027 4.550 0.045 0.000 0.338 122 Y C 0.575 176.372 175.900 -0.171 0.000 0.965 122 Y CA -0.420 57.598 58.100 -0.136 0.000 1.159 122 Y CB 1.876 40.286 38.460 -0.084 0.000 1.157 122 Y HN 0.673 nan 8.280 nan 0.000 0.486 123 A N 5.270 128.076 122.820 -0.023 0.000 2.257 123 A HA 0.644 4.992 4.320 0.046 0.000 0.289 123 A C -2.568 175.028 177.584 0.020 0.000 1.095 123 A CA -1.964 50.054 52.037 -0.031 0.000 0.836 123 A CB -0.028 18.945 19.000 -0.045 0.000 1.111 123 A HN 0.487 nan 8.150 nan 0.000 0.497 124 P HA 0.205 nan 4.420 nan 0.000 0.262 124 P C 0.964 178.283 177.300 0.032 0.000 1.182 124 P CA 2.138 65.252 63.100 0.023 0.000 0.761 124 P CB 0.462 32.172 31.700 0.017 0.000 0.795 125 G N 1.934 110.761 108.800 0.044 0.000 2.241 125 G HA2 -0.211 3.776 3.960 0.046 0.000 0.244 125 G HA3 -0.211 3.776 3.960 0.046 0.000 0.244 125 G C 0.464 175.403 174.900 0.065 0.000 0.998 125 G CA 0.018 45.145 45.100 0.045 0.000 0.621 125 G HN 0.854 nan 8.290 nan 0.000 0.519 126 A N 0.584 123.459 122.820 0.091 0.000 2.445 126 A HA 0.630 4.977 4.320 0.046 0.000 0.242 126 A C 0.538 178.263 177.584 0.234 0.000 1.075 126 A CA 1.343 53.449 52.037 0.114 0.000 0.777 126 A CB 0.286 19.323 19.000 0.062 0.000 1.013 126 A HN 1.476 nan 8.150 nan 0.000 0.493 127 K N 0.169 120.680 120.400 0.184 0.000 2.522 127 K HA 0.787 5.135 4.320 0.046 0.000 0.275 127 K C -2.012 174.713 176.600 0.208 0.000 1.006 127 K CA -0.907 55.518 56.287 0.229 0.000 0.890 127 K CB 1.338 33.910 32.500 0.120 0.000 1.475 127 K HN 0.418 nan 8.250 nan 0.000 0.441 128 L N 1.741 123.109 121.223 0.241 0.000 2.457 128 L HA 0.366 4.734 4.340 0.046 0.000 0.266 128 L C -1.145 175.827 176.870 0.171 0.000 0.979 128 L CA -0.312 54.639 54.840 0.186 0.000 0.857 128 L CB 1.155 43.378 42.059 0.273 0.000 1.213 128 L HN 0.887 nan 8.230 nan 0.000 0.418 129 C N 3.169 122.540 119.300 0.119 0.000 2.703 129 C HA 0.186 4.674 4.460 0.046 0.000 0.411 129 C C 0.897 175.980 174.990 0.155 0.000 1.290 129 C CA -0.747 58.331 59.018 0.099 0.000 2.054 129 C CB -0.012 27.768 27.740 0.067 0.000 2.732 129 C HN 0.700 nan 8.230 nan 0.000 0.650 130 L N 5.459 126.721 121.223 0.064 0.000 2.640 130 L HA 0.100 4.468 4.340 0.046 0.000 0.280 130 L C 0.706 177.677 176.870 0.167 0.000 1.229 130 L CA 1.530 56.382 54.840 0.021 0.000 0.919 130 L CB -0.298 41.748 42.059 -0.023 0.000 1.168 130 L HN 0.887 nan 8.230 nan 0.000 0.496 131 H N 2.649 121.687 119.070 -0.053 0.000 2.990 131 H HA 0.467 5.050 4.556 0.044 0.000 0.336 131 H C -1.443 173.626 175.328 -0.432 0.000 1.306 131 H CA -1.147 54.834 56.048 -0.112 0.000 1.118 131 H CB 0.986 30.673 29.762 -0.125 0.000 1.856 131 H HN 0.574 nan 8.280 nan 0.000 0.538 132 Q N 0.440 120.041 119.800 -0.331 0.000 2.266 132 Q HA 0.268 4.636 4.340 0.046 0.000 0.261 132 Q C -1.154 174.954 176.000 0.181 0.000 0.985 132 Q CA -0.970 54.694 55.803 -0.232 0.000 0.873 132 Q CB 1.684 30.215 28.738 -0.345 0.000 1.306 132 Q HN 0.430 nan 8.270 nan 0.000 0.447 133 D N 2.161 122.771 120.400 0.350 0.000 2.393 133 D HA 0.088 4.756 4.640 0.046 0.000 0.232 133 D C 0.212 176.644 176.300 0.221 0.000 1.192 133 D CA 0.089 54.276 54.000 0.311 0.000 0.882 133 D CB 0.477 41.472 40.800 0.324 0.000 1.038 133 D HN 0.461 nan 8.370 nan 0.000 0.499 134 K N 0.301 120.834 120.400 0.222 0.000 2.562 134 K HA 0.160 4.508 4.320 0.046 0.000 0.201 134 K C -0.264 176.478 176.600 0.237 0.000 1.131 134 K CA -0.396 56.006 56.287 0.191 0.000 1.059 134 K CB 0.702 33.288 32.500 0.144 0.000 0.913 134 K HN -0.117 nan 8.250 nan 0.000 0.563 135 D N 1.952 122.557 120.400 0.342 0.000 2.340 135 D HA 0.001 4.669 4.640 0.046 0.000 0.220 135 D C -0.611 175.937 176.300 0.413 0.000 1.039 135 D CA 0.577 54.827 54.000 0.417 0.000 0.866 135 D CB 0.353 41.476 40.800 0.539 0.000 0.913 135 D HN 0.343 nan 8.370 nan 0.000 0.523 136 E N 1.106 121.470 120.200 0.273 0.000 2.174 136 E HA 0.154 4.532 4.350 0.046 0.000 0.282 136 E C -1.405 175.245 176.600 0.083 0.000 0.992 136 E CA -1.662 54.804 56.400 0.111 0.000 0.803 136 E CB 1.365 31.081 29.700 0.026 0.000 1.090 136 E HN -0.064 nan 8.360 nan 0.000 0.396 137 P HA -0.098 nan 4.420 nan 0.000 0.219 137 P C -0.185 177.138 177.300 0.038 0.000 1.150 137 P CA 0.854 63.986 63.100 0.054 0.000 0.814 137 P CB 0.379 32.106 31.700 0.045 0.000 0.787 138 D N 0.195 120.609 120.400 0.023 0.000 2.485 138 D HA 0.164 4.831 4.640 0.046 0.000 0.221 138 D C 0.945 177.254 176.300 0.014 0.000 1.112 138 D CA -0.341 53.671 54.000 0.021 0.000 0.911 138 D CB 0.043 40.855 40.800 0.019 0.000 1.019 138 D HN -0.049 nan 8.370 nan 0.000 0.516 139 L N 2.945 124.179 121.223 0.018 0.000 2.599 139 L HA 0.133 4.501 4.340 0.046 0.000 0.230 139 L C 2.127 178.990 176.870 -0.012 0.000 1.141 139 L CA 0.129 54.972 54.840 0.004 0.000 0.877 139 L CB 0.062 42.135 42.059 0.025 0.000 1.009 139 L HN 0.159 nan 8.230 nan 0.000 0.447 140 R N 0.543 121.044 120.500 0.002 0.000 2.189 140 R HA 0.093 4.461 4.340 0.046 0.000 0.218 140 R C 0.978 177.266 176.300 -0.020 0.000 1.074 140 R CA 0.446 56.552 56.100 0.010 0.000 0.991 140 R CB -0.055 30.264 30.300 0.032 0.000 0.883 140 R HN 0.231 nan 8.270 nan 0.000 0.457 141 A N 2.840 125.631 122.820 -0.049 0.000 2.331 141 A HA 0.355 4.703 4.320 0.046 0.000 0.283 141 A C -2.152 175.183 177.584 -0.416 0.000 1.142 141 A CA -1.684 50.284 52.037 -0.116 0.000 0.812 141 A CB 0.270 19.325 19.000 0.093 0.000 1.074 141 A HN -0.056 nan 8.150 nan 0.000 0.497 142 P HA 0.287 nan 4.420 nan 0.000 0.274 142 P C -0.654 175.977 177.300 -1.116 0.000 1.256 142 P CA -0.219 62.189 63.100 -1.153 0.000 0.795 142 P CB 0.652 31.279 31.700 -1.789 0.000 1.038 143 I N 0.602 120.513 120.570 -1.098 0.000 2.359 143 I HA 0.247 4.445 4.170 0.046 0.000 0.294 143 I C 0.125 175.674 176.117 -0.947 0.000 0.987 143 I CA -0.777 59.890 61.300 -1.055 0.000 1.225 143 I CB 1.267 38.291 38.000 -1.628 0.000 1.366 143 I HN 0.027 nan 8.210 nan 0.000 0.466 144 V N 5.045 124.641 119.914 -0.530 0.000 2.409 144 V HA 0.383 4.531 4.120 0.046 0.000 0.291 144 V C 0.110 176.141 176.094 -0.105 0.000 1.020 144 V CA -0.427 61.698 62.300 -0.291 0.000 0.848 144 V CB 1.741 33.492 31.823 -0.121 0.000 0.990 144 V HN 0.825 nan 8.190 nan 0.000 0.430 145 S N 4.377 119.994 115.700 -0.138 0.000 2.659 145 S HA 0.678 5.175 4.470 0.046 0.000 0.312 145 S C -0.854 173.710 174.600 -0.060 0.000 1.114 145 S CA -0.425 57.731 58.200 -0.075 0.000 1.063 145 S CB 1.233 64.411 63.200 -0.037 0.000 0.996 145 S HN 0.460 nan 8.310 nan 0.000 0.478 146 V N 4.704 124.603 119.914 -0.024 0.000 2.398 146 V HA 0.506 4.653 4.120 0.046 0.000 0.286 146 V C 0.140 176.201 176.094 -0.055 0.000 1.026 146 V CA -0.641 61.639 62.300 -0.033 0.000 0.868 146 V CB 1.648 33.474 31.823 0.004 0.000 0.982 146 V HN 0.864 nan 8.190 nan 0.000 0.443 147 S N 6.051 121.708 115.700 -0.071 0.000 2.508 147 S HA 0.793 5.291 4.470 0.046 0.000 0.284 147 S C -0.478 174.083 174.600 -0.066 0.000 1.192 147 S CA -0.470 57.691 58.200 -0.065 0.000 1.070 147 S CB 0.868 64.018 63.200 -0.084 0.000 1.004 147 S HN 0.512 nan 8.310 nan 0.000 0.493 148 L N 2.045 123.266 121.223 -0.004 0.000 2.422 148 L HA 0.760 5.128 4.340 0.046 0.000 0.264 148 L C 0.701 177.603 176.870 0.053 0.000 0.984 148 L CA -0.474 54.406 54.840 0.065 0.000 0.819 148 L CB 1.799 43.931 42.059 0.120 0.000 1.330 148 L HN 0.925 nan 8.230 nan 0.000 0.410 149 G N 1.844 110.627 108.800 -0.029 0.000 2.496 149 G HA2 -0.215 3.773 3.960 0.046 0.000 0.243 149 G HA3 -0.215 3.773 3.960 0.046 0.000 0.243 149 G C -0.406 174.247 174.900 -0.412 0.000 1.176 149 G CA -0.575 44.162 45.100 -0.604 0.000 0.940 149 G HN 0.501 nan 8.290 nan 0.000 0.573 150 L N 3.377 124.468 121.223 -0.219 0.000 2.483 150 L HA 0.307 4.675 4.340 0.046 0.000 0.276 150 L C -1.232 175.602 176.870 -0.059 0.000 1.213 150 L CA -1.122 53.672 54.840 -0.077 0.000 0.843 150 L CB 0.301 42.323 42.059 -0.063 0.000 1.107 150 L HN 0.485 nan 8.230 nan 0.000 0.487 151 P HA 0.296 nan 4.420 nan 0.000 0.277 151 P C -1.277 175.997 177.300 -0.044 0.000 1.240 151 P CA -0.363 62.731 63.100 -0.010 0.000 0.798 151 P CB 1.509 33.226 31.700 0.028 0.000 0.979 152 A N 2.768 125.555 122.820 -0.056 0.000 2.539 152 A HA 0.647 4.994 4.320 0.046 0.000 0.296 152 A C -0.584 176.996 177.584 -0.007 0.000 1.073 152 A CA -0.888 51.106 52.037 -0.070 0.000 0.700 152 A CB 1.035 19.921 19.000 -0.189 0.000 1.296 152 A HN 0.440 nan 8.150 nan 0.000 0.405 153 I N 1.820 122.398 120.570 0.014 0.000 2.312 153 I HA 0.218 4.415 4.170 0.046 0.000 0.291 153 I C -0.744 175.441 176.117 0.113 0.000 1.031 153 I CA -0.022 61.311 61.300 0.055 0.000 1.293 153 I CB 0.527 38.545 38.000 0.029 0.000 1.403 153 I HN 0.609 nan 8.210 nan 0.000 0.484 154 F N 6.920 126.854 119.950 -0.026 0.000 2.410 154 F HA 0.339 4.893 4.527 0.046 0.000 0.349 154 F C 0.056 175.867 175.800 0.017 0.000 1.117 154 F CA -0.393 57.603 58.000 -0.007 0.000 1.104 154 F CB 0.772 39.757 39.000 -0.025 0.000 1.122 154 F HN 0.414 nan 8.300 nan 0.000 0.483 155 Q N 6.006 125.530 119.800 -0.460 0.000 2.257 155 Q HA 0.364 4.732 4.340 0.046 0.000 0.255 155 Q C -1.601 173.983 176.000 -0.695 0.000 0.920 155 Q CA -0.466 55.084 55.803 -0.422 0.000 0.927 155 Q CB 2.038 30.622 28.738 -0.258 0.000 1.229 155 Q HN 0.649 nan 8.270 nan 0.000 0.433 156 F N 1.441 121.044 119.950 -0.578 0.000 2.539 156 F HA 0.588 5.146 4.527 0.052 0.000 0.328 156 F C 0.029 175.684 175.800 -0.243 0.000 1.148 156 F CA -0.411 57.302 58.000 -0.478 0.000 0.940 156 F CB 1.200 39.979 39.000 -0.368 0.000 1.194 156 F HN 0.599 nan 8.300 nan 0.000 0.438 157 G N 2.441 110.877 108.800 -0.607 0.000 3.410 157 G HA2 0.653 4.640 3.960 0.046 0.000 0.189 157 G HA3 0.653 4.640 3.960 0.046 0.000 0.189 157 G C -0.197 174.259 174.900 -0.741 0.000 1.404 157 G CA -0.097 44.717 45.100 -0.478 0.000 0.898 157 G HN 0.955 nan 8.290 nan 0.000 0.650 158 G N -1.794 106.557 108.800 -0.747 0.000 3.135 158 G HA2 0.439 4.427 3.960 0.046 0.000 0.278 158 G HA3 0.439 4.427 3.960 0.046 0.000 0.278 158 G C 0.476 174.915 174.900 -0.768 0.000 1.302 158 G CA -0.565 43.787 45.100 -1.246 0.000 0.880 158 G HN 0.375 nan 8.290 nan 0.000 0.574 159 L N -0.488 120.419 121.223 -0.527 0.000 2.275 159 L HA 0.140 4.508 4.340 0.046 0.000 0.215 159 L C 1.009 177.951 176.870 0.120 0.000 1.119 159 L CA 1.031 55.861 54.840 -0.016 0.000 0.790 159 L CB -0.176 41.929 42.059 0.076 0.000 0.919 159 L HN 0.223 nan 8.230 nan 0.000 0.443 160 K N -0.731 119.652 120.400 -0.028 0.000 2.156 160 K HA 0.212 4.560 4.320 0.046 0.000 0.254 160 K C 0.676 177.065 176.600 -0.352 0.000 0.950 160 K CA -0.772 55.471 56.287 -0.073 0.000 0.849 160 K CB 1.966 34.405 32.500 -0.102 0.000 1.100 160 K HN -0.195 nan 8.250 nan 0.000 0.434 161 R N 1.433 121.519 120.500 -0.691 0.000 2.127 161 R HA -0.119 4.249 4.340 0.046 0.000 0.238 161 R C 0.414 176.406 176.300 -0.513 0.000 1.134 161 R CA 1.578 57.051 56.100 -1.045 0.000 0.975 161 R CB 0.020 29.780 30.300 -0.899 0.000 0.865 161 R HN 0.556 nan 8.270 nan 0.000 0.447 162 N N 1.097 119.599 118.700 -0.329 0.000 2.398 162 N HA -0.019 4.749 4.740 0.046 0.000 0.188 162 N C -0.580 174.810 175.510 -0.201 0.000 1.122 162 N CA 0.243 53.157 53.050 -0.225 0.000 0.866 162 N CB -0.052 38.338 38.487 -0.161 0.000 0.970 162 N HN 0.120 nan 8.380 nan 0.000 0.462 163 D N 2.139 122.398 120.400 -0.235 0.000 2.443 163 D HA 0.064 4.732 4.640 0.046 0.000 0.239 163 D C -2.002 174.174 176.300 -0.206 0.000 1.136 163 D CA -0.879 52.990 54.000 -0.218 0.000 0.879 163 D CB 0.426 41.059 40.800 -0.279 0.000 1.195 163 D HN 0.124 nan 8.370 nan 0.000 0.443 164 P HA -0.001 nan 4.420 nan 0.000 0.264 164 P C -0.221 176.993 177.300 -0.145 0.000 1.183 164 P CA 0.180 63.202 63.100 -0.131 0.000 0.763 164 P CB 0.542 32.184 31.700 -0.096 0.000 0.807 165 L N 3.120 124.267 121.223 -0.126 0.000 2.325 165 L HA 0.348 4.716 4.340 0.046 0.000 0.279 165 L C 1.041 177.868 176.870 -0.071 0.000 1.054 165 L CA -0.665 54.101 54.840 -0.124 0.000 0.804 165 L CB 0.816 42.797 42.059 -0.129 0.000 1.200 165 L HN 0.236 nan 8.230 nan 0.000 0.436 166 K N 3.023 123.399 120.400 -0.040 0.000 2.172 166 K HA 0.479 4.827 4.320 0.046 0.000 0.276 166 K C -0.696 175.897 176.600 -0.013 0.000 1.013 166 K CA -0.642 55.648 56.287 0.004 0.000 0.913 166 K CB 1.408 33.950 32.500 0.070 0.000 1.055 166 K HN 0.462 nan 8.250 nan 0.000 0.461 167 R N 3.005 123.504 120.500 -0.002 0.000 2.310 167 R HA 0.364 4.731 4.340 0.046 0.000 0.324 167 R C -1.143 175.181 176.300 0.040 0.000 0.955 167 R CA -0.790 55.312 56.100 0.004 0.000 0.830 167 R CB 0.661 30.957 30.300 -0.006 0.000 1.154 167 R HN 0.245 nan 8.270 nan 0.000 0.458 168 L N 3.776 125.051 121.223 0.085 0.000 2.356 168 L HA 0.368 4.736 4.340 0.046 0.000 0.277 168 L C -0.602 176.329 176.870 0.102 0.000 0.996 168 L CA -0.714 54.184 54.840 0.097 0.000 0.822 168 L CB 1.513 43.648 42.059 0.127 0.000 1.256 168 L HN 0.400 nan 8.230 nan 0.000 0.413 169 L N 4.323 125.582 121.223 0.060 0.000 2.462 169 L HA 0.283 4.651 4.340 0.046 0.000 0.272 169 L C -0.721 176.170 176.870 0.034 0.000 1.166 169 L CA 0.624 55.491 54.840 0.045 0.000 0.880 169 L CB 0.134 42.212 42.059 0.033 0.000 1.142 169 L HN 0.451 nan 8.230 nan 0.000 0.473 170 L N 5.880 127.113 121.223 0.017 0.000 2.287 170 L HA 0.496 4.864 4.340 0.046 0.000 0.287 170 L C -0.018 176.848 176.870 -0.007 0.000 1.022 170 L CA -0.473 54.354 54.840 -0.021 0.000 0.814 170 L CB 1.286 43.293 42.059 -0.086 0.000 1.217 170 L HN 0.657 nan 8.230 nan 0.000 0.420 171 E N 0.927 121.140 120.200 0.022 0.000 2.264 171 E HA 0.247 4.625 4.350 0.046 0.000 0.260 171 E C -0.503 176.158 176.600 0.102 0.000 0.961 171 E CA -0.947 55.497 56.400 0.072 0.000 0.834 171 E CB 1.503 31.265 29.700 0.103 0.000 1.230 171 E HN 0.467 nan 8.360 nan 0.000 0.412 172 H N 0.257 119.358 119.070 0.052 0.000 3.216 172 H HA -0.104 4.480 4.556 0.046 0.000 0.283 172 H C 0.814 176.233 175.328 0.152 0.000 0.921 172 H CA 1.880 57.954 56.048 0.044 0.000 1.419 172 H CB 0.008 29.825 29.762 0.091 0.000 1.460 172 H HN 0.839 nan 8.280 nan 0.000 0.553 173 G N 4.533 113.164 108.800 -0.282 0.000 2.213 173 G HA2 -0.244 3.744 3.960 0.046 0.000 0.236 173 G HA3 -0.244 3.744 3.960 0.046 0.000 0.236 173 G C -0.045 174.858 174.900 0.005 0.000 0.991 173 G CA 0.138 45.147 45.100 -0.153 0.000 0.629 173 G HN 0.646 nan 8.290 nan 0.000 0.517 174 D N 0.509 120.912 120.400 0.004 0.000 2.424 174 D HA 0.474 5.142 4.640 0.046 0.000 0.244 174 D C 0.376 176.659 176.300 -0.029 0.000 1.134 174 D CA 0.343 54.346 54.000 0.005 0.000 0.881 174 D CB 1.766 42.553 40.800 -0.022 0.000 1.191 174 D HN 0.236 nan 8.370 nan 0.000 0.445 175 V N 2.618 122.514 119.914 -0.030 0.000 2.540 175 V HA 0.378 4.526 4.120 0.046 0.000 0.302 175 V C -0.003 176.010 176.094 -0.134 0.000 1.035 175 V CA -0.810 61.436 62.300 -0.090 0.000 0.873 175 V CB 2.122 33.868 31.823 -0.127 0.000 0.992 175 V HN 0.232 nan 8.190 nan 0.000 0.428 176 V N 5.126 124.952 119.914 -0.147 0.000 2.495 176 V HA 0.629 4.777 4.120 0.046 0.000 0.298 176 V C -0.439 175.615 176.094 -0.068 0.000 1.031 176 V CA -0.596 61.629 62.300 -0.124 0.000 0.871 176 V CB 2.044 33.735 31.823 -0.221 0.000 0.988 176 V HN 0.606 nan 8.190 nan 0.000 0.432 177 V N 4.252 124.134 119.914 -0.054 0.000 2.588 177 V HA 0.638 4.786 4.120 0.046 0.000 0.304 177 V C -0.885 175.230 176.094 0.036 0.000 1.042 177 V CA -0.614 61.599 62.300 -0.144 0.000 0.877 177 V CB 1.678 33.385 31.823 -0.193 0.000 0.996 177 V HN 1.053 nan 8.190 nan 0.000 0.425 178 W N 2.945 124.065 121.300 -0.300 0.000 2.950 178 W HA 0.986 5.669 4.660 0.039 0.000 0.340 178 W C -0.065 176.262 176.519 -0.319 0.000 1.139 178 W CA -0.446 56.771 57.345 -0.213 0.000 1.188 178 W CB 1.831 31.260 29.460 -0.051 0.000 1.426 178 W HN 0.942 nan 8.180 nan 0.000 0.531 179 G N -0.064 108.722 108.800 -0.024 0.000 2.342 179 G HA2 0.543 4.531 3.960 0.046 0.000 0.297 179 G HA3 0.543 4.531 3.960 0.046 0.000 0.297 179 G C 0.192 175.123 174.900 0.051 0.000 1.313 179 G CA 0.060 45.068 45.100 -0.154 0.000 0.830 179 G HN 1.951 nan 8.290 nan 0.000 0.506 180 G N -0.028 108.808 108.800 0.059 0.000 2.629 180 G HA2 -0.335 3.652 3.960 0.046 0.000 0.313 180 G HA3 -0.335 3.652 3.960 0.046 0.000 0.313 180 G C 1.115 176.006 174.900 -0.015 0.000 1.217 180 G CA 1.318 46.452 45.100 0.056 0.000 0.994 180 G HN 1.091 nan 8.290 nan 0.000 0.549 181 E N 0.908 121.088 120.200 -0.032 0.000 2.209 181 E HA -0.052 4.326 4.350 0.046 0.000 0.196 181 E C 2.629 179.025 176.600 -0.340 0.000 0.993 181 E CA 1.562 57.917 56.400 -0.076 0.000 0.819 181 E CB -0.184 29.507 29.700 -0.015 0.000 0.745 181 E HN 0.580 nan 8.360 nan 0.000 0.477 182 S N 0.078 115.486 115.700 -0.486 0.000 2.557 182 S HA 0.147 4.645 4.470 0.046 0.000 0.223 182 S C 1.457 175.809 174.600 -0.412 0.000 0.969 182 S CA -0.346 57.139 58.200 -1.192 0.000 0.927 182 S CB 0.473 63.259 63.200 -0.689 0.000 0.806 182 S HN -0.014 nan 8.310 nan 0.000 0.489 183 R N 2.088 122.523 120.500 -0.109 0.000 2.117 183 R HA 0.117 4.485 4.340 0.046 0.000 0.243 183 R C 1.362 177.780 176.300 0.197 0.000 1.143 183 R CA 1.596 57.742 56.100 0.077 0.000 0.968 183 R CB -0.907 29.383 30.300 -0.016 0.000 0.863 183 R HN 0.546 nan 8.270 nan 0.000 0.444 184 L N 0.220 121.530 121.223 0.145 0.000 2.741 184 L HA 0.283 4.651 4.340 0.046 0.000 0.237 184 L C -0.077 176.947 176.870 0.257 0.000 1.178 184 L CA -0.621 54.332 54.840 0.188 0.000 0.973 184 L CB -0.081 42.062 42.059 0.140 0.000 1.255 184 L HN 0.047 nan 8.230 nan 0.000 0.498 185 F N -0.549 119.386 119.950 -0.024 0.000 2.518 185 F HA 0.034 4.581 4.527 0.034 0.000 0.359 185 F C 0.663 176.307 175.800 -0.259 0.000 1.118 185 F CA -0.860 56.993 58.000 -0.245 0.000 1.287 185 F CB 0.394 39.020 39.000 -0.624 0.000 1.132 185 F HN -0.088 nan 8.300 nan 0.000 0.587 186 Y N 2.776 122.966 120.300 -0.182 0.000 2.497 186 Y HA 0.086 4.657 4.550 0.036 0.000 0.334 186 Y C 0.732 176.394 175.900 -0.397 0.000 1.199 186 Y CA 0.242 58.178 58.100 -0.275 0.000 1.425 186 Y CB 0.254 38.546 38.460 -0.279 0.000 1.291 186 Y HN 0.405 nan 8.280 nan 0.000 0.562 187 H N -0.054 118.797 119.070 -0.364 0.000 3.014 187 H HA 0.799 5.381 4.556 0.043 0.000 0.337 187 H C -0.835 174.258 175.328 -0.391 0.000 1.320 187 H CA -1.006 54.745 56.048 -0.495 0.000 1.128 187 H CB 1.462 30.923 29.762 -0.501 0.000 1.862 187 H HN 0.802 nan 8.280 nan 0.000 0.536 188 G N 0.088 108.721 108.800 -0.278 0.000 2.488 188 G HA2 0.426 4.413 3.960 0.046 0.000 0.301 188 G HA3 0.426 4.413 3.960 0.046 0.000 0.301 188 G C -1.972 172.978 174.900 0.084 0.000 1.339 188 G CA -0.728 44.350 45.100 -0.036 0.000 0.803 188 G HN 0.453 nan 8.290 nan 0.000 0.482 189 I N 0.987 121.661 120.570 0.173 0.000 2.466 189 I HA 0.326 4.524 4.170 0.046 0.000 0.289 189 I C 0.043 176.224 176.117 0.106 0.000 1.026 189 I CA -0.511 60.884 61.300 0.158 0.000 1.078 189 I CB 1.603 39.702 38.000 0.165 0.000 1.249 189 I HN 0.566 nan 8.210 nan 0.000 0.429 190 Q N 6.036 125.868 119.800 0.055 0.000 2.354 190 Q HA 0.294 4.662 4.340 0.046 0.000 0.244 190 Q C -2.209 173.822 176.000 0.052 0.000 0.969 190 Q CA -1.607 54.221 55.803 0.041 0.000 0.885 190 Q CB 0.258 29.007 28.738 0.018 0.000 1.241 190 Q HN 0.280 nan 8.270 nan 0.000 0.461 191 P HA -0.147 nan 4.420 nan 0.000 0.257 191 P C -0.797 176.531 177.300 0.047 0.000 1.162 191 P CA 0.236 63.373 63.100 0.062 0.000 0.762 191 P CB 0.190 31.915 31.700 0.041 0.000 0.753 192 L N 5.087 126.349 121.223 0.065 0.000 2.513 192 L HA 0.048 4.416 4.340 0.046 0.000 0.272 192 L C 0.609 177.493 176.870 0.023 0.000 1.187 192 L CA 0.477 55.335 54.840 0.029 0.000 0.895 192 L CB -0.034 42.055 42.059 0.050 0.000 1.147 192 L HN 0.168 nan 8.230 nan 0.000 0.483 193 K N 4.612 125.020 120.400 0.012 0.000 2.326 193 K HA 0.366 4.714 4.320 0.046 0.000 0.275 193 K C -0.038 176.573 176.600 0.019 0.000 1.018 193 K CA 0.004 56.301 56.287 0.017 0.000 0.962 193 K CB 0.794 33.304 32.500 0.017 0.000 0.953 193 K HN 0.748 nan 8.250 nan 0.000 0.475 194 A N 1.499 124.333 122.820 0.024 0.000 2.425 194 A HA 0.568 4.915 4.320 0.046 0.000 0.242 194 A C 0.664 178.274 177.584 0.044 0.000 1.077 194 A CA 0.774 52.829 52.037 0.030 0.000 0.781 194 A CB 0.183 19.202 19.000 0.032 0.000 1.020 194 A HN 0.741 nan 8.150 nan 0.000 0.494 195 G N -0.925 107.911 108.800 0.060 0.000 2.340 195 G HA2 0.482 4.470 3.960 0.046 0.000 0.299 195 G HA3 0.482 4.470 3.960 0.046 0.000 0.299 195 G C -1.579 173.415 174.900 0.157 0.000 1.291 195 G CA -0.439 44.720 45.100 0.099 0.000 0.841 195 G HN 1.233 nan 8.290 nan 0.000 0.500 196 F N 0.936 120.901 119.950 0.025 0.000 2.520 196 F HA 0.773 5.328 4.527 0.047 0.000 0.322 196 F C -0.662 175.172 175.800 0.056 0.000 1.103 196 F CA -0.738 57.279 58.000 0.027 0.000 0.926 196 F CB 2.117 41.118 39.000 0.003 0.000 1.154 196 F HN 0.611 nan 8.300 nan 0.000 0.453 197 H N 7.132 125.654 119.070 -0.913 0.000 2.679 197 H HA 0.348 4.932 4.556 0.047 0.000 0.360 197 H C -2.287 172.405 175.328 -1.061 0.000 1.105 197 H CA -2.060 53.551 56.048 -0.727 0.000 1.196 197 H CB 3.038 32.562 29.762 -0.396 0.000 1.636 197 H HN 0.377 nan 8.280 nan 0.000 0.531 198 P HA -0.079 nan 4.420 nan 0.000 0.220 198 P C 1.284 178.463 177.300 -0.200 0.000 1.148 198 P CA 0.775 63.630 63.100 -0.409 0.000 0.803 198 P CB 0.771 32.347 31.700 -0.207 0.000 0.782 199 L N -0.802 120.394 121.223 -0.044 0.000 2.298 199 L HA 0.064 4.431 4.340 0.046 0.000 0.209 199 L C 2.217 179.121 176.870 0.058 0.000 1.084 199 L CA 1.751 56.621 54.840 0.049 0.000 0.816 199 L CB -0.829 41.276 42.059 0.075 0.000 0.967 199 L HN 0.077 nan 8.230 nan 0.000 0.460 200 T N -4.308 110.264 114.554 0.031 0.000 3.044 200 T HA 0.213 4.591 4.350 0.046 0.000 0.260 200 T C 1.351 175.991 174.700 -0.100 0.000 1.019 200 T CA -0.236 61.860 62.100 -0.006 0.000 0.921 200 T CB 0.709 69.527 68.868 -0.084 0.000 1.053 200 T HN 0.004 nan 8.240 nan 0.000 0.533 201 I N 2.169 122.605 120.570 -0.222 0.000 4.823 201 I HA -0.335 3.863 4.170 0.046 0.000 0.040 201 I C 0.669 176.658 176.117 -0.214 0.000 0.632 201 I CA 2.525 63.657 61.300 -0.280 0.000 0.503 201 I CB -2.028 35.948 38.000 -0.040 0.000 0.507 201 I HN 0.652 nan 8.210 nan 0.000 0.153 202 D N 0.862 121.197 120.400 -0.108 0.000 2.556 202 D HA 0.352 5.020 4.640 0.046 0.000 0.237 202 D C 0.259 176.497 176.300 -0.104 0.000 1.296 202 D CA 0.349 54.313 54.000 -0.060 0.000 0.807 202 D CB -0.279 40.519 40.800 -0.002 0.000 1.084 202 D HN 0.714 nan 8.370 nan 0.000 0.510 203 C N -0.931 118.258 119.300 -0.185 0.000 3.154 203 C HA 0.845 5.332 4.460 0.046 0.000 0.312 203 C C -0.462 174.350 174.990 -0.295 0.000 1.349 203 C CA -1.212 57.652 59.018 -0.257 0.000 1.518 203 C CB 1.969 29.459 27.740 -0.415 0.000 1.934 203 C HN 0.249 nan 8.230 nan 0.000 0.462 204 R N 0.464 120.813 120.500 -0.253 0.000 2.514 204 R HA 0.651 5.019 4.340 0.046 0.000 0.301 204 R C -1.812 174.363 176.300 -0.208 0.000 0.962 204 R CA -0.315 55.664 56.100 -0.202 0.000 0.882 204 R CB 1.022 31.232 30.300 -0.150 0.000 1.143 204 R HN 0.855 nan 8.270 nan 0.000 0.452 205 Y N 1.826 122.145 120.300 0.031 0.000 2.446 205 Y HA 0.350 4.928 4.550 0.045 0.000 0.338 205 Y C 0.308 176.247 175.900 0.065 0.000 1.055 205 Y CA -0.755 57.392 58.100 0.078 0.000 1.101 205 Y CB 1.960 40.454 38.460 0.057 0.000 1.221 205 Y HN 0.552 nan 8.280 nan 0.000 0.460 206 N N 2.968 121.843 118.700 0.291 0.000 2.249 206 N HA 0.420 5.188 4.740 0.046 0.000 0.296 206 N C -2.140 173.400 175.510 0.051 0.000 1.051 206 N CA -0.420 52.714 53.050 0.140 0.000 0.815 206 N CB 1.434 40.027 38.487 0.177 0.000 1.487 206 N HN 0.704 nan 8.380 nan 0.000 0.475 207 L N 2.287 123.457 121.223 -0.088 0.000 2.305 207 L HA 0.418 4.785 4.340 0.046 0.000 0.284 207 L C -0.169 176.518 176.870 -0.304 0.000 1.013 207 L CA -0.556 54.105 54.840 -0.297 0.000 0.819 207 L CB 1.826 43.581 42.059 -0.507 0.000 1.227 207 L HN 0.442 nan 8.230 nan 0.000 0.417 208 T N 3.014 117.360 114.554 -0.347 0.000 2.791 208 T HA 0.540 4.918 4.350 0.046 0.000 0.288 208 T C -0.526 173.975 174.700 -0.333 0.000 0.999 208 T CA -0.298 61.657 62.100 -0.242 0.000 0.952 208 T CB 0.532 69.334 68.868 -0.109 0.000 0.938 208 T HN 0.081 nan 8.240 nan 0.000 0.444 209 F N 2.932 122.844 119.950 -0.062 0.000 2.408 209 F HA 0.660 5.214 4.527 0.045 0.000 0.344 209 F C 1.063 176.918 175.800 0.091 0.000 1.112 209 F CA -0.851 57.160 58.000 0.018 0.000 1.096 209 F CB 1.230 40.264 39.000 0.057 0.000 1.129 209 F HN 0.227 nan 8.300 nan 0.000 0.486 210 R N 0.934 121.589 120.500 0.260 0.000 2.799 210 R HA 0.314 4.681 4.340 0.046 0.000 0.270 210 R C -1.328 175.063 176.300 0.152 0.000 1.010 210 R CA -1.182 55.047 56.100 0.214 0.000 0.916 210 R CB 2.198 32.507 30.300 0.015 0.000 1.228 210 R HN 0.552 nan 8.270 nan 0.000 0.469 211 Q N 1.129 121.036 119.800 0.178 0.000 2.421 211 Q HA 0.344 4.712 4.340 0.046 0.000 0.242 211 Q C -0.437 175.511 176.000 -0.087 0.000 1.024 211 Q CA -0.079 55.743 55.803 0.031 0.000 0.891 211 Q CB 1.485 30.284 28.738 0.101 0.000 1.222 211 Q HN 0.844 nan 8.270 nan 0.000 0.483 212 A N 3.231 125.921 122.820 -0.216 0.000 2.252 212 A HA 0.359 4.706 4.320 0.046 0.000 0.213 212 A C 0.724 178.151 177.584 -0.263 0.000 1.188 212 A CA 0.680 52.434 52.037 -0.472 0.000 0.863 212 A CB 0.477 18.818 19.000 -1.098 0.000 0.893 212 A HN 0.733 nan 8.150 nan 0.000 0.495 213 G N -0.509 108.216 108.800 -0.125 0.000 3.008 213 G HA2 0.572 4.560 3.960 0.046 0.000 0.181 213 G HA3 0.572 4.560 3.960 0.046 0.000 0.181 213 G C -0.363 174.520 174.900 -0.028 0.000 1.309 213 G CA -0.564 44.505 45.100 -0.051 0.000 1.009 213 G HN 0.229 nan 8.290 nan 0.000 0.584 214 K N 0.000 120.391 120.400 -0.016 0.000 2.780 214 K HA 0.000 4.348 4.320 0.046 0.000 0.191 214 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 214 K CB 0.000 32.500 32.500 0.000 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543