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 1im8_1_B DATA FIRST_RESID 19 DATA SEQUENCE FDENVAEVFP DXIQRSVPGY SNIITAIGXL AERFVTADSN VYDLGCSRGA DATA SEQUENCE ATLSARRNIN QPNVKIIGID NSQPXVERCR QHIAAYHSEI PVEILCNDIR DATA SEQUENCE HVEIKNASXV ILNFTLQFLP PEDRIALLTK IYEGLNPNGV LVLSEKFRFE DATA SEQUENCE DTKINHLLID LHHQFKRANG YSELEVSQKR TALENVXRTD SIETHKVRLK DATA SEQUENCE NVGFSQVELW FQCFNFGSXI AVK 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 19 F HA 0.000 nan 4.527 nan 0.000 0.279 19 F C 0.000 175.787 175.800 -0.021 0.000 0.967 19 F CA 0.000 57.981 58.000 -0.032 0.000 1.383 19 F CB 0.000 38.948 39.000 -0.087 0.000 1.145 20 D N 0.402 120.842 120.400 0.066 0.000 2.469 20 D HA 0.085 4.725 4.640 0.001 0.000 0.278 20 D C 0.955 177.286 176.300 0.051 0.000 1.231 20 D CA -0.195 53.836 54.000 0.052 0.000 1.075 20 D CB 0.740 41.553 40.800 0.022 0.000 1.121 20 D HN 0.485 nan 8.370 nan 0.000 0.571 21 E N -0.876 119.344 120.200 0.035 0.000 2.418 21 E HA -0.116 4.235 4.350 0.001 0.000 0.197 21 E C 1.397 178.014 176.600 0.028 0.000 1.026 21 E CA 0.376 56.795 56.400 0.032 0.000 0.862 21 E CB -0.012 29.702 29.700 0.023 0.000 0.799 21 E HN 0.397 nan 8.360 nan 0.000 0.518 22 N N -0.695 118.015 118.700 0.016 0.000 2.124 22 N HA -0.121 4.620 4.740 0.001 0.000 0.188 22 N C 1.851 177.370 175.510 0.014 0.000 1.045 22 N CA 1.126 54.179 53.050 0.005 0.000 0.846 22 N CB 0.155 38.634 38.487 -0.014 0.000 1.020 22 N HN -0.068 nan 8.380 nan 0.000 0.432 23 V N 1.659 121.574 119.914 0.001 0.000 2.380 23 V HA -0.281 3.840 4.120 0.001 0.000 0.251 23 V C 2.256 178.435 176.094 0.140 0.000 1.063 23 V CA 2.037 64.345 62.300 0.013 0.000 1.055 23 V CB -0.930 30.823 31.823 -0.116 0.000 0.657 23 V HN 0.386 nan 8.190 nan 0.000 0.455 24 A N -0.868 122.027 122.820 0.125 0.000 1.969 24 A HA -0.187 4.134 4.320 0.001 0.000 0.218 24 A C 2.342 179.995 177.584 0.116 0.000 1.169 24 A CA 1.570 53.684 52.037 0.128 0.000 0.635 24 A CB -0.368 18.676 19.000 0.072 0.000 0.810 24 A HN 0.497 nan 8.150 nan 0.000 0.445 25 E N 0.322 120.569 120.200 0.078 0.000 2.072 25 E HA -0.098 4.253 4.350 0.001 0.000 0.190 25 E C 1.934 178.571 176.600 0.061 0.000 0.982 25 E CA 1.671 58.105 56.400 0.055 0.000 0.803 25 E CB -0.124 29.593 29.700 0.029 0.000 0.755 25 E HN 0.354 nan 8.360 nan 0.000 0.453 26 V N 1.130 121.078 119.914 0.056 0.000 2.871 26 V HA -0.127 3.994 4.120 0.001 0.000 0.256 26 V C 2.131 178.244 176.094 0.031 0.000 1.082 26 V CA 0.864 63.177 62.300 0.021 0.000 1.105 26 V CB -0.870 30.937 31.823 -0.027 0.000 0.713 26 V HN 0.117 nan 8.190 nan 0.000 0.473 27 F N 2.770 122.708 119.950 -0.021 0.000 2.064 27 F HA -0.279 4.249 4.527 0.001 0.000 0.292 27 F C 0.440 176.212 175.800 -0.046 0.000 1.107 27 F CA 3.276 61.269 58.000 -0.011 0.000 1.243 27 F CB -1.652 37.366 39.000 0.030 0.000 0.949 27 F HN 0.248 nan 8.300 nan 0.000 0.506 28 P HA -0.166 nan 4.420 nan 0.000 0.216 28 P C 0.487 177.681 177.300 -0.177 0.000 1.153 28 P CA 1.702 64.753 63.100 -0.081 0.000 0.858 28 P CB -0.289 31.437 31.700 0.044 0.000 0.789 32 Q N 1.632 121.212 119.800 -0.366 0.000 2.167 32 Q HA -0.124 4.217 4.340 0.001 0.000 0.202 32 Q C 1.554 177.543 176.000 -0.018 0.000 0.970 32 Q CA 1.554 57.266 55.803 -0.152 0.000 0.855 32 Q CB 0.079 28.766 28.738 -0.084 0.000 0.911 32 Q HN 0.506 nan 8.270 nan 0.000 0.438 33 R N -0.206 120.275 120.500 -0.032 0.000 2.275 33 R HA 0.032 4.373 4.340 0.001 0.000 0.199 33 R C 1.846 178.203 176.300 0.095 0.000 0.989 33 R CA 1.020 57.114 56.100 -0.010 0.000 1.016 33 R CB 0.374 30.719 30.300 0.075 0.000 0.918 33 R HN 0.282 nan 8.270 nan 0.000 0.473 34 S N -1.217 114.526 115.700 0.071 0.000 2.559 34 S HA 0.156 4.626 4.470 0.001 0.000 0.226 34 S C 0.478 174.972 174.600 -0.177 0.000 1.030 34 S CA -0.490 57.697 58.200 -0.021 0.000 0.956 34 S CB 0.769 63.765 63.200 -0.341 0.000 0.900 34 S HN -0.102 nan 8.310 nan 0.000 0.510 35 V N 5.313 125.007 119.914 -0.367 0.000 2.313 35 V HA 0.459 4.579 4.120 0.001 0.000 0.278 35 V C -2.555 173.158 176.094 -0.636 0.000 1.017 35 V CA -2.123 59.647 62.300 -0.883 0.000 0.823 35 V CB 1.266 32.597 31.823 -0.819 0.000 1.010 35 V HN 0.254 nan 8.190 nan 0.000 0.443 36 P HA 0.211 nan 4.420 nan 0.000 0.271 36 P C 0.885 178.048 177.300 -0.229 0.000 1.220 36 P CA 0.920 63.511 63.100 -0.849 0.000 0.768 36 P CB 1.293 32.381 31.700 -1.020 0.000 0.848 37 G N 2.765 111.558 108.800 -0.011 0.000 2.179 37 G HA2 -0.393 3.567 3.960 0.001 0.000 0.260 37 G HA3 -0.393 3.567 3.960 0.001 0.000 0.260 37 G C 0.708 175.582 174.900 -0.044 0.000 0.977 37 G CA 0.406 45.566 45.100 0.100 0.000 0.641 37 G HN 0.533 nan 8.290 nan 0.000 0.533 38 Y N 2.678 122.923 120.300 -0.093 0.000 2.062 38 Y HA -0.278 4.273 4.550 0.001 0.000 0.276 38 Y C 2.956 178.844 175.900 -0.021 0.000 1.189 38 Y CA 3.528 61.598 58.100 -0.051 0.000 1.130 38 Y CB -0.490 37.923 38.460 -0.078 0.000 0.959 38 Y HN 0.674 nan 8.280 nan 0.000 0.499 39 S N -0.617 115.100 115.700 0.028 0.000 2.402 39 S HA -0.207 4.263 4.470 0.001 0.000 0.229 39 S C 1.624 176.146 174.600 -0.129 0.000 1.021 39 S CA 1.399 59.564 58.200 -0.058 0.000 0.974 39 S CB -0.968 62.279 63.200 0.079 0.000 0.800 39 S HN 0.693 nan 8.310 nan 0.000 0.484 40 N N 1.571 120.185 118.700 -0.143 0.000 2.120 40 N HA 0.078 4.818 4.740 0.001 0.000 0.188 40 N C 1.675 177.064 175.510 -0.201 0.000 1.024 40 N CA 1.536 54.482 53.050 -0.173 0.000 0.852 40 N CB -0.408 37.923 38.487 -0.260 0.000 1.003 40 N HN 0.378 nan 8.380 nan 0.000 0.424 41 I N 0.801 121.176 120.570 -0.325 0.000 2.252 41 I HA -0.214 3.957 4.170 0.001 0.000 0.245 41 I C 1.728 177.793 176.117 -0.087 0.000 1.102 41 I CA 0.699 61.922 61.300 -0.127 0.000 1.385 41 I CB -0.115 37.779 38.000 -0.177 0.000 1.064 41 I HN 0.176 nan 8.210 nan 0.000 0.414 42 I N 0.418 120.843 120.570 -0.242 0.000 2.252 42 I HA -0.226 3.945 4.170 0.001 0.000 0.245 42 I C 2.572 178.627 176.117 -0.102 0.000 1.102 42 I CA 1.684 62.870 61.300 -0.190 0.000 1.385 42 I CB -1.693 36.154 38.000 -0.256 0.000 1.064 42 I HN 0.242 nan 8.210 nan 0.000 0.414 43 T N 1.507 116.007 114.554 -0.089 0.000 2.708 43 T HA -0.114 4.236 4.350 0.001 0.000 0.266 43 T C 2.038 176.694 174.700 -0.073 0.000 1.037 43 T CA 1.626 63.689 62.100 -0.061 0.000 1.146 43 T CB -0.314 68.531 68.868 -0.039 0.000 0.865 43 T HN 0.450 nan 8.240 nan 0.000 0.435 44 A N 0.677 123.450 122.820 -0.079 0.000 2.015 44 A HA 0.041 4.362 4.320 0.001 0.000 0.219 44 A C 2.261 179.704 177.584 -0.235 0.000 1.163 44 A CA 0.912 52.829 52.037 -0.200 0.000 0.646 44 A CB -0.773 17.988 19.000 -0.397 0.000 0.806 44 A HN 0.517 nan 8.150 nan 0.000 0.448 45 I N -0.092 120.396 120.570 -0.136 0.000 2.226 45 I HA -0.135 4.035 4.170 0.001 0.000 0.245 45 I C 1.944 178.011 176.117 -0.084 0.000 1.100 45 I CA 0.542 61.779 61.300 -0.104 0.000 1.374 45 I CB -0.493 37.477 38.000 -0.051 0.000 1.057 45 I HN 0.403 nan 8.210 nan 0.000 0.413 49 A N 0.467 123.309 122.820 0.036 0.000 1.972 49 A HA -0.232 4.089 4.320 0.001 0.000 0.219 49 A C 1.899 179.499 177.584 0.025 0.000 1.169 49 A CA 2.248 54.311 52.037 0.043 0.000 0.635 49 A CB -0.349 18.653 19.000 0.003 0.000 0.810 49 A HN 0.536 nan 8.150 nan 0.000 0.446 50 E N -0.598 119.595 120.200 -0.011 0.000 2.208 50 E HA -0.125 4.226 4.350 0.001 0.000 0.193 50 E C 2.040 178.594 176.600 -0.077 0.000 0.988 50 E CA 0.757 57.133 56.400 -0.040 0.000 0.828 50 E CB 0.025 29.696 29.700 -0.049 0.000 0.763 50 E HN 0.636 nan 8.360 nan 0.000 0.478 51 R N -1.374 119.058 120.500 -0.113 0.000 2.175 51 R HA 0.109 4.450 4.340 0.001 0.000 0.202 51 R C 1.478 177.534 176.300 -0.407 0.000 1.018 51 R CA 0.612 56.534 56.100 -0.297 0.000 1.029 51 R CB 0.173 30.203 30.300 -0.451 0.000 0.959 51 R HN 0.144 nan 8.270 nan 0.000 0.480 52 F N -0.031 119.892 119.950 -0.044 0.000 2.622 52 F HA 0.164 4.692 4.527 0.001 0.000 0.288 52 F C 0.634 176.421 175.800 -0.022 0.000 1.120 52 F CA -0.291 57.691 58.000 -0.031 0.000 1.423 52 F CB 0.614 39.596 39.000 -0.030 0.000 1.127 52 F HN -0.308 nan 8.300 nan 0.000 0.588 53 V N 2.237 122.233 119.914 0.136 0.000 2.479 53 V HA 0.124 4.244 4.120 0.001 0.000 0.281 53 V C 0.493 176.611 176.094 0.039 0.000 1.031 53 V CA -0.274 62.072 62.300 0.077 0.000 1.038 53 V CB 0.209 32.057 31.823 0.042 0.000 0.981 53 V HN 0.276 nan 8.190 nan 0.000 0.478 54 T N 2.795 117.372 114.554 0.039 0.000 2.943 54 T HA 0.789 5.139 4.350 0.001 0.000 0.284 54 T C 0.191 174.895 174.700 0.007 0.000 1.015 54 T CA -0.326 61.785 62.100 0.018 0.000 1.042 54 T CB 1.686 70.567 68.868 0.023 0.000 1.055 54 T HN 0.965 nan 8.240 nan 0.000 0.500 55 A N 1.549 124.368 122.820 -0.001 0.000 2.507 55 A HA 0.394 4.714 4.320 0.001 0.000 0.235 55 A C 0.509 178.091 177.584 -0.003 0.000 1.070 55 A CA -0.008 52.026 52.037 -0.005 0.000 0.768 55 A CB -0.911 18.085 19.000 -0.007 0.000 1.011 55 A HN 1.044 nan 8.150 nan 0.000 0.502 56 D N -0.549 119.847 120.400 -0.006 0.000 2.699 56 D HA -0.138 4.502 4.640 0.001 0.000 0.239 56 D C 0.142 176.442 176.300 0.001 0.000 1.136 56 D CA 1.596 55.593 54.000 -0.004 0.000 0.668 56 D CB -2.089 38.710 40.800 -0.002 0.000 1.060 56 D HN 1.196 nan 8.370 nan 0.000 0.429 57 S N -1.530 114.169 115.700 -0.002 0.000 2.656 57 S HA 0.683 5.154 4.470 0.001 0.000 0.273 57 S C -0.614 173.979 174.600 -0.011 0.000 1.168 57 S CA -1.098 57.108 58.200 0.009 0.000 0.817 57 S CB 2.181 65.395 63.200 0.024 0.000 1.146 57 S HN 0.113 nan 8.310 nan 0.000 0.475 58 N N -0.656 118.044 118.700 -0.001 0.000 2.443 58 N HA 0.709 5.450 4.740 0.001 0.000 0.293 58 N C -1.611 173.866 175.510 -0.055 0.000 1.159 58 N CA -0.904 52.092 53.050 -0.089 0.000 0.904 58 N CB 1.913 40.301 38.487 -0.166 0.000 1.214 58 N HN 0.438 nan 8.380 nan 0.000 0.513 59 V N 2.081 121.897 119.914 -0.163 0.000 2.487 59 V HA 0.369 4.489 4.120 0.001 0.000 0.298 59 V C -1.265 174.730 176.094 -0.166 0.000 1.028 59 V CA -0.611 61.654 62.300 -0.059 0.000 0.860 59 V CB 0.676 32.471 31.823 -0.045 0.000 0.991 59 V HN 0.576 nan 8.190 nan 0.000 0.427 60 Y N 1.941 122.240 120.300 -0.002 0.000 2.409 60 Y HA 0.595 5.145 4.550 0.001 0.000 0.339 60 Y C -0.006 175.894 175.900 -0.001 0.000 1.033 60 Y CA -0.808 57.292 58.100 -0.001 0.000 1.094 60 Y CB 1.881 40.343 38.460 0.003 0.000 1.210 60 Y HN 0.573 nan 8.280 nan 0.000 0.456 61 D N 3.648 124.138 120.400 0.149 0.000 2.420 61 D HA 0.272 4.913 4.640 0.001 0.000 0.255 61 D C -1.409 174.942 176.300 0.085 0.000 1.185 61 D CA -0.299 53.755 54.000 0.090 0.000 0.904 61 D CB 0.559 41.389 40.800 0.051 0.000 1.102 61 D HN 0.495 nan 8.370 nan 0.000 0.534 62 L N 2.847 124.117 121.223 0.078 0.000 2.278 62 L HA 0.527 4.868 4.340 0.001 0.000 0.287 62 L C 1.291 178.174 176.870 0.022 0.000 1.072 62 L CA -0.562 54.306 54.840 0.047 0.000 0.819 62 L CB 1.112 43.193 42.059 0.036 0.000 1.176 62 L HN 0.675 nan 8.230 nan 0.000 0.435 63 G N 2.237 111.027 108.800 -0.016 0.000 2.470 63 G HA2 -0.236 3.724 3.960 0.001 0.000 0.286 63 G HA3 -0.236 3.724 3.960 0.001 0.000 0.286 63 G C 0.625 175.503 174.900 -0.038 0.000 1.115 63 G CA -0.031 45.031 45.100 -0.063 0.000 1.122 63 G HN 0.980 nan 8.290 nan 0.000 0.522 64 C N -1.170 118.104 119.300 -0.043 0.000 2.481 64 C HA 0.492 4.953 4.460 0.001 0.000 0.275 64 C C 2.340 177.298 174.990 -0.053 0.000 1.419 64 C CA 0.848 59.859 59.018 -0.012 0.000 1.773 64 C CB -1.170 26.572 27.740 0.003 0.000 1.862 64 C HN 1.747 nan 8.230 nan 0.000 0.530 65 S N 1.001 116.594 115.700 -0.179 0.000 4.150 65 S HA -0.268 4.202 4.470 0.001 0.000 0.575 65 S C 1.003 175.483 174.600 -0.199 0.000 1.878 65 S CA 1.799 59.787 58.200 -0.353 0.000 4.245 65 S CB -0.815 62.001 63.200 -0.640 0.000 0.231 65 S HN 0.716 nan 8.310 nan 0.000 0.469 66 R N 2.556 122.976 120.500 -0.134 0.000 2.317 66 R HA 0.334 4.675 4.340 0.001 0.000 0.208 66 R C 1.401 177.782 176.300 0.134 0.000 0.914 66 R CA 0.997 57.094 56.100 -0.004 0.000 1.060 66 R CB -0.420 29.881 30.300 0.000 0.000 1.015 66 R HN 1.236 nan 8.270 nan 0.000 0.498 67 G N 0.793 109.663 108.800 0.117 0.000 2.212 67 G HA2 -0.310 3.651 3.960 0.001 0.000 0.255 67 G HA3 -0.310 3.651 3.960 0.001 0.000 0.255 67 G C 0.890 175.903 174.900 0.187 0.000 1.062 67 G CA 0.401 45.593 45.100 0.154 0.000 0.815 67 G HN 0.423 nan 8.290 nan 0.000 0.497 68 A N -0.293 122.649 122.820 0.203 0.000 1.897 68 A HA 0.477 4.798 4.320 0.001 0.000 0.215 68 A C 2.779 180.418 177.584 0.092 0.000 1.181 68 A CA 2.289 54.436 52.037 0.184 0.000 0.620 68 A CB -0.677 18.484 19.000 0.269 0.000 0.821 68 A HN 1.814 nan 8.150 nan 0.000 0.443 69 A N -0.973 121.902 122.820 0.092 0.000 1.930 69 A HA -0.042 4.279 4.320 0.001 0.000 0.217 69 A C 2.280 179.878 177.584 0.022 0.000 1.175 69 A CA 2.194 54.254 52.037 0.039 0.000 0.627 69 A CB -1.233 17.799 19.000 0.053 0.000 0.815 69 A HN 0.407 nan 8.150 nan 0.000 0.443 70 T N 0.602 115.176 114.554 0.035 0.000 2.652 70 T HA -0.136 4.214 4.350 0.001 0.000 0.267 70 T C 1.801 176.492 174.700 -0.015 0.000 1.039 70 T CA 1.656 63.763 62.100 0.011 0.000 1.153 70 T CB -0.403 68.477 68.868 0.020 0.000 0.863 70 T HN 0.368 nan 8.240 nan 0.000 0.428 71 L N 0.652 121.862 121.223 -0.021 0.000 2.093 71 L HA -0.063 4.278 4.340 0.001 0.000 0.208 71 L C 2.855 179.677 176.870 -0.080 0.000 1.085 71 L CA 0.937 55.729 54.840 -0.080 0.000 0.755 71 L CB -0.493 41.472 42.059 -0.157 0.000 0.904 71 L HN 0.274 nan 8.230 nan 0.000 0.435 72 S N -0.337 115.332 115.700 -0.052 0.000 2.368 72 S HA -0.152 4.319 4.470 0.001 0.000 0.224 72 S C 2.124 176.696 174.600 -0.047 0.000 1.029 72 S CA 1.187 59.355 58.200 -0.053 0.000 0.988 72 S CB -0.029 63.144 63.200 -0.045 0.000 0.838 72 S HN 0.429 nan 8.310 nan 0.000 0.462 73 A N 2.277 125.075 122.820 -0.036 0.000 1.858 73 A HA -0.058 4.263 4.320 0.001 0.000 0.216 73 A C 2.247 179.810 177.584 -0.036 0.000 1.190 73 A CA 1.512 53.530 52.037 -0.030 0.000 0.617 73 A CB -0.899 18.089 19.000 -0.020 0.000 0.827 73 A HN 0.565 nan 8.150 nan 0.000 0.443 74 R N -0.082 120.393 120.500 -0.043 0.000 2.103 74 R HA -0.170 4.170 4.340 0.001 0.000 0.242 74 R C 2.167 178.437 176.300 -0.049 0.000 1.142 74 R CA 1.859 57.930 56.100 -0.049 0.000 0.960 74 R CB -0.299 29.967 30.300 -0.056 0.000 0.858 74 R HN 0.552 nan 8.270 nan 0.000 0.439 75 R N -0.312 120.155 120.500 -0.055 0.000 2.285 75 R HA 0.005 4.346 4.340 0.001 0.000 0.213 75 R C 0.971 177.248 176.300 -0.038 0.000 1.068 75 R CA 0.728 56.799 56.100 -0.049 0.000 1.004 75 R CB -0.039 30.224 30.300 -0.062 0.000 0.873 75 R HN 0.325 nan 8.270 nan 0.000 0.467 76 N N 0.129 118.806 118.700 -0.037 0.000 2.171 76 N HA 0.158 4.899 4.740 0.001 0.000 0.212 76 N C -0.316 175.177 175.510 -0.029 0.000 1.184 76 N CA 0.092 53.122 53.050 -0.033 0.000 0.888 76 N CB 1.069 39.535 38.487 -0.036 0.000 1.038 76 N HN 0.082 nan 8.380 nan 0.000 0.517 77 I N 1.194 121.747 120.570 -0.029 0.000 2.304 77 I HA 0.120 4.291 4.170 0.001 0.000 0.291 77 I C 0.440 176.541 176.117 -0.026 0.000 1.018 77 I CA -0.105 61.180 61.300 -0.025 0.000 1.260 77 I CB 0.808 38.793 38.000 -0.025 0.000 1.390 77 I HN -0.087 nan 8.210 nan 0.000 0.475 78 N N 6.249 124.935 118.700 -0.024 0.000 2.806 78 N HA 0.181 4.922 4.740 0.001 0.000 0.315 78 N C -0.930 174.568 175.510 -0.021 0.000 1.738 78 N CA -0.362 52.675 53.050 -0.022 0.000 0.993 78 N CB 0.372 38.846 38.487 -0.022 0.000 1.324 78 N HN 0.543 nan 8.380 nan 0.000 0.493 79 Q N 1.272 121.060 119.800 -0.020 0.000 2.397 79 Q HA 0.505 4.845 4.340 0.001 0.000 0.275 79 Q C -2.566 173.423 176.000 -0.018 0.000 1.090 79 Q CA -1.566 54.226 55.803 -0.018 0.000 0.809 79 Q CB 2.375 31.104 28.738 -0.015 0.000 1.362 79 Q HN 0.351 nan 8.270 nan 0.000 0.431 80 P HA 0.186 nan 4.420 nan 0.000 0.277 80 P C -0.521 176.769 177.300 -0.016 0.000 1.240 80 P CA -0.204 62.887 63.100 -0.016 0.000 0.798 80 P CB 0.589 32.282 31.700 -0.012 0.000 0.979 81 N N -0.904 117.785 118.700 -0.018 0.000 2.696 81 N HA -0.097 4.643 4.740 0.001 0.000 0.256 81 N C -0.876 174.620 175.510 -0.023 0.000 1.031 81 N CA 0.574 53.612 53.050 -0.020 0.000 0.730 81 N CB -1.505 36.974 38.487 -0.014 0.000 0.894 81 N HN 0.215 nan 8.380 nan 0.000 0.544 82 V N 0.572 120.468 119.914 -0.031 0.000 2.487 82 V HA 0.375 4.496 4.120 0.001 0.000 0.298 82 V C 0.362 176.424 176.094 -0.055 0.000 1.028 82 V CA -0.667 61.610 62.300 -0.038 0.000 0.860 82 V CB 2.568 34.371 31.823 -0.033 0.000 0.991 82 V HN 0.184 nan 8.190 nan 0.000 0.427 83 K N 4.638 124.993 120.400 -0.074 0.000 2.259 83 K HA 0.744 5.065 4.320 0.001 0.000 0.252 83 K C -1.428 175.086 176.600 -0.143 0.000 0.936 83 K CA -0.670 55.558 56.287 -0.099 0.000 0.810 83 K CB 1.706 34.144 32.500 -0.103 0.000 1.143 83 K HN 0.601 nan 8.250 nan 0.000 0.427 84 I N 5.091 125.580 120.570 -0.135 0.000 2.404 84 I HA 0.384 4.555 4.170 0.001 0.000 0.293 84 I C -0.494 175.515 176.117 -0.180 0.000 0.992 84 I CA -0.808 60.396 61.300 -0.160 0.000 1.149 84 I CB 1.705 39.647 38.000 -0.097 0.000 1.315 84 I HN 0.443 nan 8.210 nan 0.000 0.446 85 I N 4.704 125.115 120.570 -0.265 0.000 2.436 85 I HA 0.564 4.734 4.170 0.001 0.000 0.289 85 I C 0.267 176.331 176.117 -0.088 0.000 1.010 85 I CA -0.438 60.734 61.300 -0.213 0.000 1.098 85 I CB 1.902 39.667 38.000 -0.392 0.000 1.266 85 I HN 0.642 nan 8.210 nan 0.000 0.434 86 G N 6.824 115.607 108.800 -0.028 0.000 2.452 86 G HA2 0.835 4.796 3.960 0.001 0.000 0.324 86 G HA3 0.835 4.796 3.960 0.001 0.000 0.324 86 G C -0.948 173.964 174.900 0.020 0.000 1.214 86 G CA -0.473 44.633 45.100 0.010 0.000 0.947 86 G HN 0.483 nan 8.290 nan 0.000 0.478 87 I N 1.247 121.833 120.570 0.028 0.000 2.582 87 I HA 0.436 4.607 4.170 0.001 0.000 0.292 87 I C -1.399 174.697 176.117 -0.034 0.000 1.066 87 I CA -0.721 60.586 61.300 0.011 0.000 1.053 87 I CB 2.711 40.737 38.000 0.043 0.000 1.241 87 I HN 0.327 nan 8.210 nan 0.000 0.421 88 D N 3.960 124.324 120.400 -0.060 0.000 2.927 88 D HA 0.141 4.782 4.640 0.001 0.000 0.219 88 D C -0.293 175.942 176.300 -0.108 0.000 1.248 88 D CA -0.433 53.497 54.000 -0.118 0.000 0.861 88 D CB 1.921 42.634 40.800 -0.144 0.000 1.677 88 D HN 0.776 nan 8.370 nan 0.000 0.511 89 N N 0.834 119.450 118.700 -0.139 0.000 2.449 89 N HA -0.044 4.697 4.740 0.001 0.000 0.191 89 N C 0.048 175.505 175.510 -0.089 0.000 1.161 89 N CA -0.325 52.665 53.050 -0.101 0.000 0.863 89 N CB 0.502 38.927 38.487 -0.104 0.000 0.980 89 N HN 0.005 nan 8.380 nan 0.000 0.458 90 S N 0.346 115.978 115.700 -0.114 0.000 2.438 90 S HA 0.126 4.596 4.470 0.001 0.000 0.316 90 S C 0.977 175.552 174.600 -0.042 0.000 1.084 90 S CA -0.745 57.413 58.200 -0.070 0.000 1.107 90 S CB 1.405 64.554 63.200 -0.086 0.000 0.981 90 S HN 0.263 nan 8.310 nan 0.000 0.466 91 Q N 4.142 123.933 119.800 -0.015 0.000 2.084 91 Q HA 0.018 4.358 4.340 0.001 0.000 0.202 91 Q C -1.288 174.711 176.000 -0.002 0.000 0.978 91 Q CA 0.586 56.385 55.803 -0.007 0.000 0.844 91 Q CB -1.317 27.423 28.738 0.004 0.000 0.898 91 Q HN 0.604 nan 8.270 nan 0.000 0.426 95 E N 0.801 121.006 120.200 0.009 0.000 2.047 95 E HA -0.166 4.185 4.350 0.001 0.000 0.191 95 E C 2.194 178.814 176.600 0.033 0.000 0.987 95 E CA 1.683 58.095 56.400 0.020 0.000 0.799 95 E CB -0.026 29.685 29.700 0.017 0.000 0.752 95 E HN 0.477 nan 8.360 nan 0.000 0.449 96 R N 0.207 120.726 120.500 0.032 0.000 2.073 96 R HA -0.128 4.212 4.340 0.001 0.000 0.234 96 R C 2.648 179.001 176.300 0.087 0.000 1.134 96 R CA 1.285 57.416 56.100 0.051 0.000 0.952 96 R CB -0.817 29.502 30.300 0.031 0.000 0.850 96 R HN 0.281 nan 8.270 nan 0.000 0.433 97 C N 0.877 120.216 119.300 0.064 0.000 2.393 97 C HA -0.162 4.299 4.460 0.001 0.000 0.276 97 C C 2.730 177.791 174.990 0.118 0.000 1.215 97 C CA 1.118 60.196 59.018 0.100 0.000 1.743 97 C CB -0.824 26.940 27.740 0.039 0.000 2.044 97 C HN 0.435 nan 8.230 nan 0.000 0.464 98 R N -0.046 120.495 120.500 0.069 0.000 2.083 98 R HA -0.212 4.128 4.340 0.001 0.000 0.237 98 R C 2.514 178.855 176.300 0.068 0.000 1.137 98 R CA 2.325 58.457 56.100 0.054 0.000 0.951 98 R CB -0.582 29.737 30.300 0.033 0.000 0.851 98 R HN 0.768 nan 8.270 nan 0.000 0.434 99 Q N -0.857 118.991 119.800 0.079 0.000 2.061 99 Q HA -0.269 4.072 4.340 0.001 0.000 0.204 99 Q C 1.991 178.062 176.000 0.119 0.000 0.984 99 Q CA 2.106 57.956 55.803 0.079 0.000 0.846 99 Q CB -0.180 28.602 28.738 0.074 0.000 0.902 99 Q HN 0.460 nan 8.270 nan 0.000 0.421 100 H N 0.095 119.209 119.070 0.074 0.000 2.352 100 H HA -0.102 4.454 4.556 0.001 0.000 0.299 100 H C 1.743 177.201 175.328 0.217 0.000 1.097 100 H CA 2.110 58.241 56.048 0.139 0.000 1.311 100 H CB -0.204 29.646 29.762 0.146 0.000 1.377 100 H HN 0.306 nan 8.280 nan 0.000 0.504 101 I N -0.132 120.477 120.570 0.066 0.000 2.439 101 I HA -0.183 3.988 4.170 0.001 0.000 0.251 101 I C 2.583 178.733 176.117 0.054 0.000 1.139 101 I CA 0.856 62.180 61.300 0.040 0.000 1.438 101 I CB -0.340 37.683 38.000 0.039 0.000 1.085 101 I HN 0.399 nan 8.210 nan 0.000 0.427 102 A N 0.679 123.515 122.820 0.027 0.000 1.972 102 A HA -0.154 4.166 4.320 0.001 0.000 0.219 102 A C 2.440 179.997 177.584 -0.044 0.000 1.169 102 A CA 1.637 53.677 52.037 0.005 0.000 0.635 102 A CB -0.671 18.334 19.000 0.008 0.000 0.810 102 A HN 0.427 nan 8.150 nan 0.000 0.446 103 A N -1.898 120.841 122.820 -0.134 0.000 2.172 103 A HA 0.207 4.528 4.320 0.001 0.000 0.216 103 A C 0.366 177.582 177.584 -0.614 0.000 1.154 103 A CA 0.540 52.358 52.037 -0.365 0.000 0.701 103 A CB -0.389 18.320 19.000 -0.485 0.000 0.789 103 A HN 0.510 nan 8.150 nan 0.000 0.465 104 Y N -1.873 118.398 120.300 -0.049 0.000 2.446 104 Y HA 0.529 5.080 4.550 0.001 0.000 0.345 104 Y C 0.093 176.003 175.900 0.018 0.000 0.984 104 Y CA -1.139 56.949 58.100 -0.021 0.000 1.058 104 Y CB 0.998 39.416 38.460 -0.071 0.000 1.220 104 Y HN 0.286 nan 8.280 nan 0.000 0.455 105 H N 1.519 120.647 119.070 0.096 0.000 2.502 105 H HA 0.690 5.247 4.556 0.001 0.000 0.327 105 H C -0.574 174.783 175.328 0.047 0.000 1.099 105 H CA -0.038 56.038 56.048 0.048 0.000 1.323 105 H CB 1.028 30.802 29.762 0.021 0.000 1.450 105 H HN 0.692 nan 8.280 nan 0.000 0.502 106 S N 2.434 117.772 115.700 -0.604 0.000 2.595 106 S HA 0.154 4.625 4.470 0.001 0.000 0.270 106 S C -0.056 174.300 174.600 -0.407 0.000 1.145 106 S CA -0.887 57.108 58.200 -0.343 0.000 0.825 106 S CB 1.170 64.287 63.200 -0.138 0.000 1.107 106 S HN 0.783 nan 8.310 nan 0.000 0.461 107 E N 0.472 120.549 120.200 -0.205 0.000 2.435 107 E HA 0.230 4.581 4.350 0.001 0.000 0.195 107 E C -0.119 176.422 176.600 -0.098 0.000 1.029 107 E CA 0.405 56.725 56.400 -0.132 0.000 0.865 107 E CB -0.034 29.632 29.700 -0.058 0.000 0.833 107 E HN 0.568 nan 8.360 nan 0.000 0.510 108 I N 4.135 124.647 120.570 -0.097 0.000 2.337 108 I HA 0.141 4.312 4.170 0.001 0.000 0.291 108 I C -2.028 174.041 176.117 -0.079 0.000 1.046 108 I CA -2.195 59.061 61.300 -0.074 0.000 1.324 108 I CB 0.600 38.562 38.000 -0.064 0.000 1.409 108 I HN -0.203 nan 8.210 nan 0.000 0.494 109 P HA 0.194 nan 4.420 nan 0.000 0.275 109 P C -0.789 176.473 177.300 -0.063 0.000 1.228 109 P CA -0.139 62.924 63.100 -0.062 0.000 0.786 109 P CB 1.748 33.417 31.700 -0.052 0.000 0.927 110 V N 2.126 122.008 119.914 -0.054 0.000 2.709 110 V HA 0.383 4.504 4.120 0.001 0.000 0.308 110 V C -0.106 175.961 176.094 -0.044 0.000 1.062 110 V CA -0.504 61.764 62.300 -0.053 0.000 0.901 110 V CB 2.006 33.806 31.823 -0.039 0.000 1.003 110 V HN 0.600 nan 8.190 nan 0.000 0.425 111 E N 3.479 123.647 120.200 -0.053 0.000 2.218 111 E HA 0.620 4.971 4.350 0.001 0.000 0.263 111 E C -1.613 174.969 176.600 -0.030 0.000 0.879 111 E CA -0.556 55.821 56.400 -0.039 0.000 0.762 111 E CB 1.788 31.460 29.700 -0.048 0.000 1.166 111 E HN 0.633 nan 8.360 nan 0.000 0.415 112 I N 5.146 125.708 120.570 -0.013 0.000 2.339 112 I HA 0.277 4.448 4.170 0.001 0.000 0.290 112 I C -1.092 175.025 176.117 -0.000 0.000 0.994 112 I CA -0.760 60.537 61.300 -0.005 0.000 1.191 112 I CB 0.927 38.929 38.000 0.004 0.000 1.343 112 I HN 0.351 nan 8.210 nan 0.000 0.458 113 L N 6.638 127.863 121.223 0.003 0.000 2.346 113 L HA 0.401 4.741 4.340 0.001 0.000 0.276 113 L C -0.377 176.494 176.870 0.003 0.000 1.006 113 L CA -0.413 54.432 54.840 0.009 0.000 0.817 113 L CB 1.592 43.664 42.059 0.022 0.000 1.272 113 L HN 0.580 nan 8.230 nan 0.000 0.421 114 C N 4.020 123.321 119.300 0.001 0.000 2.349 114 C HA 0.756 5.217 4.460 0.001 0.000 0.348 114 C C 0.030 175.020 174.990 -0.001 0.000 1.223 114 C CA 0.084 59.097 59.018 -0.008 0.000 1.746 114 C CB -1.461 26.275 27.740 -0.006 0.000 2.360 114 C HN 0.836 nan 8.230 nan 0.000 0.533 115 N N 2.852 121.544 118.700 -0.013 0.000 3.185 115 N HA 0.247 4.988 4.740 0.001 0.000 0.238 115 N C -2.013 173.469 175.510 -0.046 0.000 1.451 115 N CA -0.405 52.642 53.050 -0.005 0.000 0.888 115 N CB 1.542 40.042 38.487 0.021 0.000 1.413 115 N HN 0.743 nan 8.380 nan 0.000 0.511 116 D N 1.416 121.771 120.400 -0.074 0.000 2.312 116 D HA 0.229 4.869 4.640 0.001 0.000 0.252 116 D C 1.489 177.663 176.300 -0.210 0.000 1.150 116 D CA -0.158 53.727 54.000 -0.192 0.000 0.870 116 D CB 0.748 41.336 40.800 -0.354 0.000 1.153 116 D HN 0.572 nan 8.370 nan 0.000 0.457 117 I N 3.425 123.901 120.570 -0.157 0.000 2.423 117 I HA -0.257 3.913 4.170 0.001 0.000 0.254 117 I C 2.177 178.223 176.117 -0.118 0.000 1.151 117 I CA 0.887 62.127 61.300 -0.100 0.000 1.421 117 I CB 0.081 38.044 38.000 -0.063 0.000 1.079 117 I HN 0.351 nan 8.210 nan 0.000 0.431 118 R N -0.561 119.803 120.500 -0.226 0.000 2.280 118 R HA -0.071 4.270 4.340 0.001 0.000 0.207 118 R C 0.976 177.269 176.300 -0.013 0.000 1.043 118 R CA 0.631 56.636 56.100 -0.158 0.000 1.006 118 R CB -0.037 30.154 30.300 -0.182 0.000 0.885 118 R HN 0.448 nan 8.270 nan 0.000 0.467 119 H N -1.163 117.909 119.070 0.003 0.000 2.592 119 H HA 0.147 4.704 4.556 0.002 0.000 0.279 119 H C 0.322 175.653 175.328 0.005 0.000 1.089 119 H CA -0.446 55.604 56.048 0.004 0.000 1.150 119 H CB -0.114 29.652 29.762 0.007 0.000 1.575 119 H HN -0.042 nan 8.280 nan 0.000 0.547 120 V N -1.454 118.506 119.914 0.077 0.000 2.837 120 V HA 0.421 4.541 4.120 0.001 0.000 0.310 120 V C 0.348 176.455 176.094 0.022 0.000 1.059 120 V CA -1.098 61.237 62.300 0.059 0.000 1.004 120 V CB 2.735 34.593 31.823 0.057 0.000 1.045 120 V HN 0.078 nan 8.190 nan 0.000 0.465 121 E N 1.405 121.620 120.200 0.025 0.000 2.216 121 E HA 0.596 4.946 4.350 0.001 0.000 0.279 121 E C -1.220 175.329 176.600 -0.085 0.000 0.997 121 E CA -0.735 55.659 56.400 -0.009 0.000 0.817 121 E CB 1.516 31.233 29.700 0.027 0.000 1.096 121 E HN 0.734 nan 8.360 nan 0.000 0.393 122 I N 5.408 125.860 120.570 -0.196 0.000 2.330 122 I HA 0.290 4.461 4.170 0.001 0.000 0.289 122 I C -0.400 175.617 176.117 -0.166 0.000 1.001 122 I CA -0.442 60.594 61.300 -0.440 0.000 1.193 122 I CB 0.967 38.643 38.000 -0.539 0.000 1.345 122 I HN 0.385 nan 8.210 nan 0.000 0.461 123 K N 4.981 125.390 120.400 0.016 0.000 2.508 123 K HA 0.398 4.718 4.320 0.001 0.000 0.260 123 K C -0.115 176.569 176.600 0.140 0.000 0.949 123 K CA -0.936 55.392 56.287 0.068 0.000 0.834 123 K CB 1.569 34.110 32.500 0.068 0.000 1.365 123 K HN 0.581 nan 8.250 nan 0.000 0.437 124 N N 0.327 119.068 118.700 0.069 0.000 2.714 124 N HA -0.257 4.484 4.740 0.001 0.000 0.252 124 N C -1.199 174.374 175.510 0.104 0.000 1.014 124 N CA 0.455 53.544 53.050 0.065 0.000 0.735 124 N CB -0.507 38.013 38.487 0.055 0.000 0.924 124 N HN 0.733 nan 8.380 nan 0.000 0.540 125 A N 0.652 123.542 122.820 0.117 0.000 2.305 125 A HA 0.606 4.927 4.320 0.001 0.000 0.322 125 A C 0.478 178.113 177.584 0.085 0.000 1.187 125 A CA 0.029 52.162 52.037 0.160 0.000 0.825 125 A CB 1.180 20.340 19.000 0.266 0.000 1.164 125 A HN 0.508 nan 8.150 nan 0.000 0.498 129 I N 5.066 125.666 120.570 0.051 0.000 2.378 129 I HA 0.533 4.704 4.170 0.001 0.000 0.291 129 I C -0.550 175.582 176.117 0.025 0.000 0.992 129 I CA -0.457 60.859 61.300 0.025 0.000 1.154 129 I CB 1.732 39.752 38.000 0.033 0.000 1.315 129 I HN 0.382 nan 8.210 nan 0.000 0.448 130 L N 6.211 127.431 121.223 -0.005 0.000 2.457 130 L HA 0.370 4.710 4.340 0.001 0.000 0.252 130 L C -0.692 176.139 176.870 -0.066 0.000 1.132 130 L CA -0.300 54.534 54.840 -0.010 0.000 0.938 130 L CB 0.611 42.660 42.059 -0.016 0.000 1.246 130 L HN 0.540 nan 8.230 nan 0.000 0.476 131 N N 2.300 120.985 118.700 -0.025 0.000 2.462 131 N HA 0.336 5.077 4.740 0.001 0.000 0.242 131 N C -0.111 175.427 175.510 0.048 0.000 1.010 131 N CA -0.077 52.913 53.050 -0.099 0.000 0.939 131 N CB 0.207 38.753 38.487 0.098 0.000 1.127 131 N HN 0.316 nan 8.380 nan 0.000 0.509 132 F N -0.010 120.045 119.950 0.175 0.000 3.090 132 F HA -0.331 4.197 4.527 0.001 0.000 0.282 132 F C 1.108 177.124 175.800 0.360 0.000 0.923 132 F CA 0.585 58.728 58.000 0.240 0.000 0.977 132 F CB -2.001 37.208 39.000 0.348 0.000 0.954 132 F HN 0.442 nan 8.300 nan 0.000 0.695 133 T N -1.315 113.414 114.554 0.292 0.000 3.058 133 T HA 0.080 4.431 4.350 0.001 0.000 0.247 133 T C 1.612 176.474 174.700 0.270 0.000 0.987 133 T CA 0.385 62.696 62.100 0.353 0.000 1.062 133 T CB -0.027 68.942 68.868 0.168 0.000 1.048 133 T HN 0.238 nan 8.240 nan 0.000 0.468 134 L N 2.782 124.083 121.223 0.129 0.000 2.129 134 L HA -0.165 4.176 4.340 0.001 0.000 0.212 134 L C 2.462 179.372 176.870 0.068 0.000 1.087 134 L CA 1.870 56.766 54.840 0.093 0.000 0.757 134 L CB -0.722 41.388 42.059 0.085 0.000 0.896 134 L HN 0.389 nan 8.230 nan 0.000 0.434 135 Q N -2.443 117.358 119.800 0.002 0.000 2.437 135 Q HA -0.180 4.160 4.340 0.001 0.000 0.210 135 Q C 1.503 177.336 176.000 -0.278 0.000 0.972 135 Q CA 1.476 57.180 55.803 -0.166 0.000 0.903 135 Q CB -0.536 28.026 28.738 -0.294 0.000 0.967 135 Q HN 0.535 nan 8.270 nan 0.000 0.486 136 F N 0.244 120.246 119.950 0.085 0.000 2.727 136 F HA 0.256 4.784 4.527 0.001 0.000 0.302 136 F C 0.237 176.067 175.800 0.050 0.000 1.097 136 F CA -0.548 57.504 58.000 0.086 0.000 1.330 136 F CB 0.573 39.631 39.000 0.097 0.000 1.084 136 F HN -0.024 nan 8.300 nan 0.000 0.578 137 L N 1.595 122.910 121.223 0.154 0.000 2.343 137 L HA 0.376 4.716 4.340 0.001 0.000 0.275 137 L C -2.051 174.854 176.870 0.058 0.000 1.056 137 L CA -2.112 52.785 54.840 0.094 0.000 0.804 137 L CB 0.058 42.155 42.059 0.063 0.000 1.203 137 L HN -0.265 nan 8.230 nan 0.000 0.440 138 P HA 0.031 nan 4.420 nan 0.000 0.265 138 P C -2.165 175.144 177.300 0.014 0.000 1.193 138 P CA -1.047 62.072 63.100 0.033 0.000 0.765 138 P CB 0.090 31.811 31.700 0.035 0.000 0.823 139 P HA -0.211 nan 4.420 nan 0.000 0.217 139 P C 1.079 178.369 177.300 -0.016 0.000 1.148 139 P CA 1.748 64.836 63.100 -0.021 0.000 0.834 139 P CB -0.104 31.576 31.700 -0.033 0.000 0.783 140 E N -0.408 119.790 120.200 -0.004 0.000 2.338 140 E HA -0.140 4.211 4.350 0.001 0.000 0.197 140 E C 0.977 177.581 176.600 0.007 0.000 1.007 140 E CA 0.849 57.249 56.400 -0.000 0.000 0.849 140 E CB -0.604 29.099 29.700 0.006 0.000 0.774 140 E HN 0.256 nan 8.360 nan 0.000 0.506 141 D N 0.528 120.936 120.400 0.013 0.000 2.392 141 D HA 0.074 4.715 4.640 0.001 0.000 0.206 141 D C 1.638 177.949 176.300 0.019 0.000 1.046 141 D CA 0.042 54.054 54.000 0.021 0.000 0.865 141 D CB 0.052 40.870 40.800 0.029 0.000 0.969 141 D HN 0.120 nan 8.370 nan 0.000 0.509 142 R N 0.584 121.091 120.500 0.012 0.000 2.096 142 R HA -0.063 4.278 4.340 0.001 0.000 0.240 142 R C 2.244 178.557 176.300 0.021 0.000 1.139 142 R CA 0.980 57.090 56.100 0.015 0.000 0.952 142 R CB -0.252 30.046 30.300 -0.003 0.000 0.854 142 R HN 0.214 nan 8.270 nan 0.000 0.436 143 I N 0.471 121.046 120.570 0.009 0.000 2.252 143 I HA -0.227 3.943 4.170 0.001 0.000 0.245 143 I C 2.645 178.775 176.117 0.022 0.000 1.102 143 I CA 1.047 62.354 61.300 0.013 0.000 1.385 143 I CB -0.453 37.545 38.000 -0.004 0.000 1.064 143 I HN 0.204 nan 8.210 nan 0.000 0.414 144 A N 0.941 123.772 122.820 0.018 0.000 1.908 144 A HA -0.250 4.070 4.320 0.001 0.000 0.218 144 A C 2.274 179.876 177.584 0.031 0.000 1.181 144 A CA 1.857 53.907 52.037 0.023 0.000 0.627 144 A CB -0.837 18.177 19.000 0.024 0.000 0.818 144 A HN 0.416 nan 8.150 nan 0.000 0.445 145 L N -0.387 120.856 121.223 0.033 0.000 2.093 145 L HA -0.017 4.323 4.340 0.001 0.000 0.208 145 L C 2.143 179.046 176.870 0.056 0.000 1.085 145 L CA 1.522 56.383 54.840 0.034 0.000 0.755 145 L CB -0.406 41.669 42.059 0.027 0.000 0.904 145 L HN 0.388 nan 8.230 nan 0.000 0.435 146 L N -1.263 120.007 121.223 0.079 0.000 2.141 146 L HA -0.131 4.209 4.340 0.001 0.000 0.209 146 L C 2.269 179.241 176.870 0.169 0.000 1.094 146 L CA 1.349 56.276 54.840 0.144 0.000 0.763 146 L CB -1.090 41.065 42.059 0.161 0.000 0.908 146 L HN 0.235 nan 8.230 nan 0.000 0.437 147 T N -0.475 114.137 114.554 0.096 0.000 2.777 147 T HA -0.198 4.153 4.350 0.001 0.000 0.266 147 T C 1.937 176.687 174.700 0.083 0.000 1.040 147 T CA 1.277 63.420 62.100 0.072 0.000 1.141 147 T CB -0.035 68.847 68.868 0.022 0.000 0.868 147 T HN 0.230 nan 8.240 nan 0.000 0.444 148 K N 0.749 121.180 120.400 0.051 0.000 2.063 148 K HA -0.058 4.263 4.320 0.001 0.000 0.208 148 K C 2.182 178.782 176.600 0.000 0.000 1.048 148 K CA 1.295 57.593 56.287 0.017 0.000 0.928 148 K CB -0.313 32.186 32.500 -0.002 0.000 0.713 148 K HN 0.295 nan 8.250 nan 0.000 0.442 149 I N 0.072 120.661 120.570 0.031 0.000 2.179 149 I HA -0.292 3.879 4.170 0.001 0.000 0.242 149 I C 2.273 178.410 176.117 0.034 0.000 1.088 149 I CA 1.311 62.627 61.300 0.027 0.000 1.357 149 I CB -0.371 37.697 38.000 0.114 0.000 1.051 149 I HN 0.251 nan 8.210 nan 0.000 0.409 150 Y N 1.724 121.998 120.300 -0.045 0.000 2.165 150 Y HA -0.329 4.221 4.550 0.001 0.000 0.286 150 Y C 2.449 178.229 175.900 -0.200 0.000 1.155 150 Y CA 2.058 59.996 58.100 -0.270 0.000 1.164 150 Y CB -0.172 38.036 38.460 -0.419 0.000 0.978 150 Y HN 0.141 nan 8.280 nan 0.000 0.513 151 E N -0.755 119.422 120.200 -0.039 0.000 2.106 151 E HA -0.099 4.252 4.350 0.001 0.000 0.192 151 E C 2.354 178.869 176.600 -0.141 0.000 0.984 151 E CA 1.184 57.537 56.400 -0.079 0.000 0.806 151 E CB -0.568 29.136 29.700 0.007 0.000 0.750 151 E HN 0.597 nan 8.360 nan 0.000 0.458 152 G N 0.071 108.798 108.800 -0.122 0.000 2.484 152 G HA2 -0.064 3.897 3.960 0.001 0.000 0.218 152 G HA3 -0.064 3.897 3.960 0.001 0.000 0.218 152 G C 0.541 175.372 174.900 -0.115 0.000 1.130 152 G CA 0.012 45.040 45.100 -0.119 0.000 0.784 152 G HN 0.052 nan 8.290 nan 0.000 0.543 153 L N 1.028 122.154 121.223 -0.162 0.000 2.436 153 L HA 0.239 4.580 4.340 0.001 0.000 0.265 153 L C 0.125 176.900 176.870 -0.159 0.000 1.168 153 L CA -0.847 53.915 54.840 -0.129 0.000 0.815 153 L CB 0.646 42.624 42.059 -0.134 0.000 1.109 153 L HN 0.036 nan 8.230 nan 0.000 0.462 154 N N 1.561 120.211 118.700 -0.083 0.000 2.463 154 N HA 0.326 5.067 4.740 0.001 0.000 0.270 154 N C -2.397 173.064 175.510 -0.081 0.000 1.205 154 N CA -1.530 51.476 53.050 -0.072 0.000 0.974 154 N CB 0.356 38.831 38.487 -0.020 0.000 1.197 154 N HN 0.248 nan 8.380 nan 0.000 0.504 155 P HA -0.044 nan 4.420 nan 0.000 0.264 155 P C 0.477 177.783 177.300 0.011 0.000 1.183 155 P CA 0.702 63.776 63.100 -0.043 0.000 0.763 155 P CB 0.195 31.881 31.700 -0.023 0.000 0.807 156 N N 0.339 119.062 118.700 0.039 0.000 2.828 156 N HA -0.157 4.584 4.740 0.001 0.000 0.248 156 N C 0.427 176.032 175.510 0.158 0.000 1.044 156 N CA 0.344 53.468 53.050 0.123 0.000 0.851 156 N CB -0.912 37.660 38.487 0.142 0.000 1.136 156 N HN 0.619 nan 8.380 nan 0.000 0.572 157 G N 0.041 108.876 108.800 0.060 0.000 2.572 157 G HA2 0.504 4.465 3.960 0.001 0.000 0.261 157 G HA3 0.504 4.465 3.960 0.001 0.000 0.261 157 G C 0.001 174.850 174.900 -0.086 0.000 1.197 157 G CA -0.163 44.956 45.100 0.032 0.000 0.870 157 G HN 0.142 nan 8.290 nan 0.000 0.548 158 V N 0.470 120.253 119.914 -0.220 0.000 2.769 158 V HA 0.540 4.661 4.120 0.001 0.000 0.312 158 V C -0.598 175.399 176.094 -0.162 0.000 1.061 158 V CA -0.866 61.217 62.300 -0.362 0.000 0.931 158 V CB 1.703 33.048 31.823 -0.796 0.000 1.010 158 V HN 0.664 nan 8.190 nan 0.000 0.433 159 L N 4.327 125.449 121.223 -0.168 0.000 2.325 159 L HA 0.713 5.054 4.340 0.001 0.000 0.281 159 L C -0.687 176.075 176.870 -0.179 0.000 1.004 159 L CA -0.115 54.642 54.840 -0.138 0.000 0.823 159 L CB 1.673 43.616 42.059 -0.194 0.000 1.236 159 L HN 0.437 nan 8.230 nan 0.000 0.415 160 V N 6.427 126.280 119.914 -0.102 0.000 2.347 160 V HA 0.443 4.563 4.120 0.001 0.000 0.280 160 V C -0.503 175.563 176.094 -0.046 0.000 1.021 160 V CA -0.480 61.792 62.300 -0.046 0.000 0.847 160 V CB 1.366 33.183 31.823 -0.010 0.000 0.990 160 V HN 0.670 nan 8.190 nan 0.000 0.444 161 L N 5.718 126.910 121.223 -0.053 0.000 2.316 161 L HA 0.666 5.007 4.340 0.001 0.000 0.280 161 L C -0.018 176.748 176.870 -0.175 0.000 1.006 161 L CA 0.540 55.310 54.840 -0.116 0.000 0.836 161 L CB 1.761 43.743 42.059 -0.129 0.000 1.221 161 L HN 0.595 nan 8.230 nan 0.000 0.418 162 S N 3.826 119.329 115.700 -0.330 0.000 2.509 162 S HA 0.821 5.291 4.470 0.001 0.000 0.297 162 S C -0.761 173.339 174.600 -0.834 0.000 1.118 162 S CA -0.541 57.293 58.200 -0.609 0.000 1.074 162 S CB 1.758 64.404 63.200 -0.923 0.000 1.038 162 S HN 0.685 nan 8.310 nan 0.000 0.498 163 E N 0.809 120.559 120.200 -0.749 0.000 2.401 163 E HA 0.304 4.654 4.350 0.001 0.000 0.280 163 E C -1.596 174.571 176.600 -0.722 0.000 1.039 163 E CA -0.681 55.375 56.400 -0.574 0.000 0.814 163 E CB 1.292 30.671 29.700 -0.535 0.000 1.275 163 E HN 0.428 nan 8.360 nan 0.000 0.448 164 K N 2.424 122.523 120.400 -0.502 0.000 2.205 164 K HA 0.370 4.690 4.320 0.001 0.000 0.279 164 K C -1.155 174.992 176.600 -0.755 0.000 1.027 164 K CA -0.255 55.474 56.287 -0.931 0.000 0.932 164 K CB 0.410 32.398 32.500 -0.854 0.000 1.032 164 K HN 0.324 nan 8.250 nan 0.000 0.466 165 F N 2.652 122.384 119.950 -0.362 0.000 2.497 165 F HA 0.482 5.009 4.527 0.001 0.000 0.331 165 F C 0.610 176.198 175.800 -0.354 0.000 1.060 165 F CA -1.178 56.611 58.000 -0.351 0.000 0.989 165 F CB 1.318 40.000 39.000 -0.530 0.000 1.245 165 F HN 0.456 nan 8.300 nan 0.000 0.486 166 R N 0.172 120.560 120.500 -0.187 0.000 2.828 166 R HA 0.770 5.111 4.340 0.001 0.000 0.264 166 R C -2.107 173.945 176.300 -0.412 0.000 1.022 166 R CA -0.668 55.348 56.100 -0.141 0.000 1.021 166 R CB 1.290 31.539 30.300 -0.085 0.000 1.163 166 R HN 0.444 nan 8.270 nan 0.000 0.494 167 F N -0.090 119.828 119.950 -0.053 0.000 2.540 167 F HA 0.294 4.821 4.527 0.001 0.000 0.317 167 F C 1.243 177.007 175.800 -0.061 0.000 1.104 167 F CA -1.188 56.778 58.000 -0.056 0.000 0.913 167 F CB 2.120 41.088 39.000 -0.054 0.000 1.170 167 F HN 0.722 nan 8.300 nan 0.000 0.450 168 E N 0.840 121.089 120.200 0.082 0.000 2.023 168 E HA -0.215 4.135 4.350 0.001 0.000 0.196 168 E C 0.448 177.078 176.600 0.050 0.000 1.003 168 E CA 1.309 57.730 56.400 0.035 0.000 0.809 168 E CB -0.111 29.597 29.700 0.013 0.000 0.755 168 E HN 0.510 nan 8.360 nan 0.000 0.449 169 D N -0.305 120.137 120.400 0.071 0.000 2.368 169 D HA -0.056 4.585 4.640 0.001 0.000 0.268 169 D C 0.528 176.856 176.300 0.047 0.000 1.298 169 D CA 0.642 54.672 54.000 0.050 0.000 0.938 169 D CB 0.921 41.746 40.800 0.042 0.000 1.101 169 D HN 0.244 nan 8.370 nan 0.000 0.509 170 T N 2.345 116.924 114.554 0.043 0.000 2.803 170 T HA -0.180 4.171 4.350 0.001 0.000 0.269 170 T C 1.592 176.357 174.700 0.108 0.000 1.052 170 T CA 0.747 62.875 62.100 0.046 0.000 1.136 170 T CB 0.129 69.054 68.868 0.094 0.000 0.864 170 T HN 0.308 nan 8.240 nan 0.000 0.467 171 K N 1.208 121.665 120.400 0.094 0.000 2.031 171 K HA 0.187 4.508 4.320 0.001 0.000 0.205 171 K C 2.320 178.941 176.600 0.035 0.000 1.049 171 K CA 0.811 57.155 56.287 0.094 0.000 0.939 171 K CB -0.631 31.895 32.500 0.043 0.000 0.717 171 K HN 0.405 nan 8.250 nan 0.000 0.438 172 I N 1.966 122.526 120.570 -0.016 0.000 2.226 172 I HA -0.276 3.895 4.170 0.001 0.000 0.245 172 I C 2.465 178.480 176.117 -0.170 0.000 1.100 172 I CA 1.010 62.249 61.300 -0.101 0.000 1.374 172 I CB -0.307 37.624 38.000 -0.114 0.000 1.057 172 I HN 0.307 nan 8.210 nan 0.000 0.413 173 N N 0.065 118.703 118.700 -0.102 0.000 2.104 173 N HA -0.234 4.506 4.740 0.001 0.000 0.190 173 N C 1.898 177.294 175.510 -0.191 0.000 1.024 173 N CA 1.474 54.456 53.050 -0.113 0.000 0.853 173 N CB -0.036 38.410 38.487 -0.068 0.000 1.008 173 N HN 0.453 nan 8.380 nan 0.000 0.424 174 H N 0.389 119.430 119.070 -0.049 0.000 2.389 174 H HA 0.022 4.578 4.556 0.001 0.000 0.299 174 H C 2.152 177.418 175.328 -0.103 0.000 1.081 174 H CA 0.783 56.795 56.048 -0.060 0.000 1.345 174 H CB 0.080 29.822 29.762 -0.034 0.000 1.393 174 H HN 0.152 nan 8.280 nan 0.000 0.520 175 L N 0.384 121.601 121.223 -0.010 0.000 1.994 175 L HA -0.187 4.153 4.340 0.001 0.000 0.208 175 L C 1.865 178.638 176.870 -0.161 0.000 1.071 175 L CA 1.354 56.146 54.840 -0.079 0.000 0.745 175 L CB -0.277 41.730 42.059 -0.087 0.000 0.892 175 L HN 0.350 nan 8.230 nan 0.000 0.431 176 L N -0.505 120.592 121.223 -0.211 0.000 2.046 176 L HA -0.275 4.065 4.340 0.001 0.000 0.208 176 L C 2.530 179.284 176.870 -0.193 0.000 1.077 176 L CA 1.292 55.990 54.840 -0.235 0.000 0.747 176 L CB -0.462 41.386 42.059 -0.351 0.000 0.896 176 L HN 0.287 nan 8.230 nan 0.000 0.432 177 I N 0.171 120.639 120.570 -0.169 0.000 2.226 177 I HA -0.317 3.854 4.170 0.001 0.000 0.245 177 I C 2.280 178.174 176.117 -0.372 0.000 1.100 177 I CA 1.518 62.693 61.300 -0.209 0.000 1.374 177 I CB -0.255 37.630 38.000 -0.192 0.000 1.057 177 I HN 0.299 nan 8.210 nan 0.000 0.413 178 D N 0.837 121.087 120.400 -0.249 0.000 2.144 178 D HA -0.151 4.489 4.640 0.001 0.000 0.200 178 D C 2.228 178.406 176.300 -0.204 0.000 0.978 178 D CA 1.277 55.165 54.000 -0.186 0.000 0.833 178 D CB -0.031 40.720 40.800 -0.081 0.000 0.961 178 D HN 0.238 nan 8.370 nan 0.000 0.470 179 L N -0.564 120.457 121.223 -0.338 0.000 2.093 179 L HA -0.148 4.193 4.340 0.001 0.000 0.208 179 L C 2.428 178.971 176.870 -0.545 0.000 1.085 179 L CA 1.261 55.746 54.840 -0.592 0.000 0.755 179 L CB -0.516 40.865 42.059 -1.131 0.000 0.904 179 L HN 0.237 nan 8.230 nan 0.000 0.435 180 H N -0.581 118.214 119.070 -0.458 0.000 2.353 180 H HA -0.187 4.370 4.556 0.001 0.000 0.300 180 H C 2.186 177.581 175.328 0.112 0.000 1.090 180 H CA 1.993 57.990 56.048 -0.085 0.000 1.327 180 H CB -0.232 29.563 29.762 0.055 0.000 1.383 180 H HN 0.382 nan 8.280 nan 0.000 0.508 181 H N -0.760 118.224 119.070 -0.144 0.000 2.422 181 H HA -0.142 4.415 4.556 0.001 0.000 0.298 181 H C 2.246 177.510 175.328 -0.107 0.000 1.098 181 H CA 0.967 56.902 56.048 -0.187 0.000 1.315 181 H CB 0.182 29.894 29.762 -0.084 0.000 1.382 181 H HN 0.502 nan 8.280 nan 0.000 0.523 182 Q N 0.367 120.204 119.800 0.060 0.000 2.172 182 Q HA -0.150 4.191 4.340 0.001 0.000 0.200 182 Q C 1.954 177.998 176.000 0.073 0.000 0.964 182 Q CA 1.048 56.873 55.803 0.038 0.000 0.855 182 Q CB 0.011 28.751 28.738 0.003 0.000 0.918 182 Q HN 0.507 nan 8.270 nan 0.000 0.444 183 F N 0.762 120.690 119.950 -0.036 0.000 2.163 183 F HA -0.061 4.466 4.527 0.001 0.000 0.297 183 F C 1.811 177.592 175.800 -0.031 0.000 1.094 183 F CA 1.208 59.228 58.000 0.034 0.000 1.290 183 F CB 0.108 39.214 39.000 0.176 0.000 1.017 183 F HN -0.120 nan 8.300 nan 0.000 0.483 184 K N 0.199 120.613 120.400 0.024 0.000 2.026 184 K HA -0.186 4.134 4.320 0.001 0.000 0.208 184 K C 2.308 178.852 176.600 -0.094 0.000 1.048 184 K CA 1.625 57.837 56.287 -0.125 0.000 0.929 184 K CB -0.262 32.096 32.500 -0.237 0.000 0.713 184 K HN 0.182 nan 8.250 nan 0.000 0.439 185 R N 0.413 120.879 120.500 -0.057 0.000 2.081 185 R HA -0.111 4.230 4.340 0.001 0.000 0.235 185 R C 2.135 178.390 176.300 -0.075 0.000 1.131 185 R CA 1.464 57.538 56.100 -0.042 0.000 0.960 185 R CB -0.229 30.056 30.300 -0.024 0.000 0.856 185 R HN 0.214 nan 8.270 nan 0.000 0.436 186 A N 0.499 123.257 122.820 -0.105 0.000 2.070 186 A HA -0.099 4.222 4.320 0.001 0.000 0.220 186 A C 1.212 178.691 177.584 -0.175 0.000 1.159 186 A CA 1.335 53.301 52.037 -0.119 0.000 0.656 186 A CB -0.174 18.765 19.000 -0.101 0.000 0.800 186 A HN 0.361 nan 8.150 nan 0.000 0.453 187 N N -0.966 117.582 118.700 -0.254 0.000 2.236 187 N HA 0.169 4.909 4.740 0.001 0.000 0.196 187 N C 0.930 176.364 175.510 -0.127 0.000 1.114 187 N CA 0.823 53.728 53.050 -0.241 0.000 0.859 187 N CB 0.552 38.808 38.487 -0.385 0.000 0.982 187 N HN 0.553 nan 8.380 nan 0.000 0.493 188 G N 1.501 110.249 108.800 -0.087 0.000 2.198 188 G HA2 -0.371 3.589 3.960 0.001 0.000 0.257 188 G HA3 -0.371 3.589 3.960 0.001 0.000 0.257 188 G C 0.553 175.432 174.900 -0.035 0.000 1.042 188 G CA 0.438 45.505 45.100 -0.057 0.000 0.791 188 G HN 0.458 nan 8.290 nan 0.000 0.502 189 Y N 1.221 121.442 120.300 -0.131 0.000 2.241 189 Y HA -0.169 4.382 4.550 0.001 0.000 0.286 189 Y C 2.693 178.538 175.900 -0.091 0.000 1.166 189 Y CA 2.547 60.579 58.100 -0.113 0.000 1.203 189 Y CB -0.337 38.059 38.460 -0.107 0.000 0.977 189 Y HN 0.542 nan 8.280 nan 0.000 0.529 190 S N -0.317 115.328 115.700 -0.091 0.000 2.469 190 S HA -0.239 4.232 4.470 0.001 0.000 0.238 190 S C 2.022 176.516 174.600 -0.176 0.000 0.998 190 S CA 1.425 59.541 58.200 -0.140 0.000 0.957 190 S CB -0.594 62.574 63.200 -0.053 0.000 0.764 190 S HN 0.753 nan 8.310 nan 0.000 0.514 191 E N 0.144 120.245 120.200 -0.165 0.000 2.150 191 E HA -0.025 4.325 4.350 0.001 0.000 0.193 191 E C 0.003 176.499 176.600 -0.172 0.000 0.985 191 E CA 0.328 56.645 56.400 -0.138 0.000 0.814 191 E CB -0.078 29.557 29.700 -0.109 0.000 0.752 191 E HN 0.573 nan 8.360 nan 0.000 0.466 192 L N 1.977 123.043 121.223 -0.262 0.000 2.455 192 L HA 0.018 4.359 4.340 0.001 0.000 0.272 192 L C 1.297 178.026 176.870 -0.234 0.000 1.174 192 L CA -0.315 54.367 54.840 -0.263 0.000 0.869 192 L CB 0.539 42.380 42.059 -0.363 0.000 1.130 192 L HN 0.034 nan 8.230 nan 0.000 0.474 193 E N 2.484 122.589 120.200 -0.158 0.000 2.160 193 E HA -0.166 4.185 4.350 0.001 0.000 0.195 193 E C 1.691 178.216 176.600 -0.127 0.000 0.991 193 E CA 1.013 57.341 56.400 -0.120 0.000 0.810 193 E CB 0.077 29.726 29.700 -0.085 0.000 0.742 193 E HN 0.505 nan 8.360 nan 0.000 0.466 194 V N 0.155 119.980 119.914 -0.148 0.000 3.306 194 V HA -0.142 3.979 4.120 0.001 0.000 0.264 194 V C 1.974 177.980 176.094 -0.146 0.000 1.149 194 V CA 1.392 63.615 62.300 -0.128 0.000 1.143 194 V CB -0.583 31.172 31.823 -0.114 0.000 0.767 194 V HN 0.517 nan 8.190 nan 0.000 0.476 195 S N 0.011 115.544 115.700 -0.279 0.000 2.381 195 S HA -0.435 4.035 4.470 0.001 0.000 0.230 195 S C 1.941 176.515 174.600 -0.042 0.000 1.052 195 S CA 2.448 60.434 58.200 -0.357 0.000 1.068 195 S CB -0.682 62.123 63.200 -0.659 0.000 0.918 195 S HN 0.771 nan 8.310 nan 0.000 0.448 196 Q N 1.173 120.943 119.800 -0.051 0.000 2.046 196 Q HA -0.050 4.290 4.340 0.001 0.000 0.200 196 Q C 2.193 178.208 176.000 0.025 0.000 0.975 196 Q CA 1.427 57.231 55.803 0.001 0.000 0.836 196 Q CB -0.146 28.580 28.738 -0.020 0.000 0.896 196 Q HN 0.661 nan 8.270 nan 0.000 0.428 197 K N -0.269 120.134 120.400 0.005 0.000 2.211 197 K HA -0.083 4.237 4.320 0.001 0.000 0.203 197 K C 2.268 178.893 176.600 0.041 0.000 1.050 197 K CA 0.546 56.842 56.287 0.015 0.000 0.945 197 K CB 0.010 32.504 32.500 -0.010 0.000 0.732 197 K HN 0.059 nan 8.250 nan 0.000 0.451 198 R N 0.711 121.244 120.500 0.056 0.000 2.062 198 R HA -0.033 4.307 4.340 0.001 0.000 0.229 198 R C 1.963 178.362 176.300 0.166 0.000 1.128 198 R CA 1.510 57.676 56.100 0.110 0.000 0.960 198 R CB -0.609 29.788 30.300 0.162 0.000 0.855 198 R HN 0.123 nan 8.270 nan 0.000 0.432 199 T N 0.972 115.638 114.554 0.187 0.000 2.833 199 T HA -0.093 4.258 4.350 0.001 0.000 0.269 199 T C 1.771 176.545 174.700 0.122 0.000 1.054 199 T CA 1.381 63.583 62.100 0.170 0.000 1.135 199 T CB -0.156 68.810 68.868 0.163 0.000 0.869 199 T HN 0.359 nan 8.240 nan 0.000 0.466 200 A N 1.399 124.277 122.820 0.096 0.000 1.854 200 A HA 0.099 4.419 4.320 0.001 0.000 0.214 200 A C 2.251 179.891 177.584 0.093 0.000 1.192 200 A CA 1.200 53.285 52.037 0.080 0.000 0.611 200 A CB -0.920 18.115 19.000 0.058 0.000 0.832 200 A HN 0.470 nan 8.150 nan 0.000 0.442 201 L N -0.236 121.050 121.223 0.106 0.000 2.129 201 L HA -0.198 4.142 4.340 0.001 0.000 0.212 201 L C 2.157 179.118 176.870 0.152 0.000 1.087 201 L CA 2.510 57.433 54.840 0.138 0.000 0.757 201 L CB -0.208 41.949 42.059 0.164 0.000 0.896 201 L HN 0.605 nan 8.230 nan 0.000 0.434 202 E N -0.801 119.487 120.200 0.146 0.000 2.435 202 E HA -0.103 4.247 4.350 0.001 0.000 0.195 202 E C 1.241 177.888 176.600 0.078 0.000 1.029 202 E CA 0.467 56.938 56.400 0.119 0.000 0.865 202 E CB 0.021 29.817 29.700 0.159 0.000 0.833 202 E HN 0.720 nan 8.360 nan 0.000 0.510 203 N N -0.418 118.333 118.700 0.085 0.000 2.280 203 N HA 0.047 4.788 4.740 0.001 0.000 0.192 203 N C -0.261 175.280 175.510 0.051 0.000 1.109 203 N CA -0.315 52.778 53.050 0.071 0.000 0.855 203 N CB 1.282 39.820 38.487 0.084 0.000 0.974 203 N HN -0.101 nan 8.380 nan 0.000 0.482 207 T N -1.575 112.928 114.554 -0.085 0.000 2.918 207 T HA 0.478 4.828 4.350 0.001 0.000 0.283 207 T C 0.047 174.704 174.700 -0.072 0.000 1.001 207 T CA -0.789 61.264 62.100 -0.079 0.000 1.041 207 T CB 1.784 70.589 68.868 -0.104 0.000 1.028 207 T HN 0.171 nan 8.240 nan 0.000 0.511 208 D N 0.832 121.206 120.400 -0.044 0.000 2.350 208 D HA 0.443 5.083 4.640 0.001 0.000 0.238 208 D C 0.228 176.505 176.300 -0.038 0.000 0.989 208 D CA -0.452 53.471 54.000 -0.129 0.000 0.921 208 D CB 1.985 42.538 40.800 -0.411 0.000 1.297 208 D HN 0.747 nan 8.370 nan 0.000 0.490 209 S N -0.282 115.333 115.700 -0.142 0.000 2.600 209 S HA 0.211 4.681 4.470 0.001 0.000 0.265 209 S C 1.567 176.031 174.600 -0.228 0.000 1.325 209 S CA -0.571 57.477 58.200 -0.252 0.000 1.002 209 S CB 0.739 63.791 63.200 -0.246 0.000 0.921 209 S HN 0.450 nan 8.310 nan 0.000 0.554 210 I N 0.837 121.085 120.570 -0.536 0.000 2.286 210 I HA -0.174 3.997 4.170 0.001 0.000 0.248 210 I C 2.831 178.778 176.117 -0.282 0.000 1.115 210 I CA 1.831 62.756 61.300 -0.625 0.000 1.392 210 I CB -0.368 37.124 38.000 -0.846 0.000 1.065 210 I HN 0.930 nan 8.210 nan 0.000 0.418 211 E N 0.472 120.534 120.200 -0.231 0.000 2.110 211 E HA -0.212 4.138 4.350 0.001 0.000 0.193 211 E C 2.025 178.564 176.600 -0.103 0.000 0.988 211 E CA 1.738 58.054 56.400 -0.140 0.000 0.804 211 E CB 0.045 29.673 29.700 -0.119 0.000 0.745 211 E HN 0.377 nan 8.360 nan 0.000 0.458 212 T N -0.261 114.220 114.554 -0.121 0.000 2.708 212 T HA -0.159 4.191 4.350 0.001 0.000 0.266 212 T C 1.394 176.033 174.700 -0.103 0.000 1.037 212 T CA 1.774 63.797 62.100 -0.129 0.000 1.146 212 T CB -0.456 68.300 68.868 -0.187 0.000 0.865 212 T HN 0.397 nan 8.240 nan 0.000 0.435 213 H N 0.787 119.797 119.070 -0.100 0.000 2.352 213 H HA 0.029 4.585 4.556 0.001 0.000 0.299 213 H C 2.472 177.756 175.328 -0.074 0.000 1.097 213 H CA 1.289 57.295 56.048 -0.070 0.000 1.311 213 H CB 0.087 29.821 29.762 -0.047 0.000 1.377 213 H HN 0.236 nan 8.280 nan 0.000 0.504 214 K N -0.020 120.399 120.400 0.030 0.000 2.057 214 K HA -0.117 4.203 4.320 0.001 0.000 0.207 214 K C 2.207 178.806 176.600 -0.002 0.000 1.049 214 K CA 1.347 57.629 56.287 -0.009 0.000 0.931 214 K CB -0.190 32.284 32.500 -0.043 0.000 0.714 214 K HN 0.092 nan 8.250 nan 0.000 0.440 215 V N 1.413 121.317 119.914 -0.016 0.000 2.307 215 V HA -0.238 3.882 4.120 0.001 0.000 0.245 215 V C 2.487 178.577 176.094 -0.006 0.000 1.045 215 V CA 1.621 63.911 62.300 -0.017 0.000 1.024 215 V CB -0.474 31.328 31.823 -0.035 0.000 0.651 215 V HN 0.335 nan 8.190 nan 0.000 0.449 216 R N -0.216 120.278 120.500 -0.011 0.000 2.096 216 R HA -0.185 4.155 4.340 0.001 0.000 0.240 216 R C 2.306 178.634 176.300 0.046 0.000 1.139 216 R CA 1.891 57.990 56.100 -0.001 0.000 0.952 216 R CB -0.362 29.926 30.300 -0.020 0.000 0.854 216 R HN 0.448 nan 8.270 nan 0.000 0.436 217 L N 0.530 121.796 121.223 0.071 0.000 2.046 217 L HA -0.193 4.148 4.340 0.001 0.000 0.208 217 L C 2.614 179.611 176.870 0.212 0.000 1.077 217 L CA 1.599 56.530 54.840 0.152 0.000 0.747 217 L CB -0.391 41.669 42.059 0.001 0.000 0.896 217 L HN 0.228 nan 8.230 nan 0.000 0.432 218 K N -0.139 120.322 120.400 0.101 0.000 2.057 218 K HA -0.145 4.175 4.320 0.001 0.000 0.207 218 K C 1.888 178.491 176.600 0.005 0.000 1.049 218 K CA 1.373 57.703 56.287 0.072 0.000 0.931 218 K CB -0.133 32.388 32.500 0.035 0.000 0.714 218 K HN 0.280 nan 8.250 nan 0.000 0.440 219 N N 0.512 119.204 118.700 -0.013 0.000 2.244 219 N HA -0.107 4.634 4.740 0.001 0.000 0.183 219 N C 1.587 177.027 175.510 -0.116 0.000 1.016 219 N CA 0.689 53.706 53.050 -0.055 0.000 0.866 219 N CB -0.155 38.307 38.487 -0.041 0.000 0.980 219 N HN -0.065 nan 8.380 nan 0.000 0.430 220 V N -0.396 119.451 119.914 -0.112 0.000 3.141 220 V HA 0.034 4.155 4.120 0.001 0.000 0.265 220 V C 1.637 177.330 176.094 -0.668 0.000 1.126 220 V CA 1.479 63.634 62.300 -0.242 0.000 1.141 220 V CB -0.341 31.448 31.823 -0.057 0.000 0.743 220 V HN 0.552 nan 8.190 nan 0.000 0.492 221 G N -1.282 107.199 108.800 -0.530 0.000 2.336 221 G HA2 -0.192 3.769 3.960 0.001 0.000 0.194 221 G HA3 -0.192 3.769 3.960 0.001 0.000 0.194 221 G C 0.065 174.750 174.900 -0.358 0.000 0.999 221 G CA -0.370 44.292 45.100 -0.729 0.000 0.669 221 G HN 0.326 nan 8.290 nan 0.000 0.482 222 F N 2.175 122.091 119.950 -0.056 0.000 2.629 222 F HA 0.363 4.891 4.527 0.001 0.000 0.377 222 F C 1.880 177.738 175.800 0.096 0.000 1.101 222 F CA 1.224 59.334 58.000 0.183 0.000 1.301 222 F CB 0.987 40.064 39.000 0.129 0.000 1.062 222 F HN 0.049 nan 8.300 nan 0.000 0.583 223 S N 0.752 116.624 115.700 0.286 0.000 2.345 223 S HA -0.067 4.404 4.470 0.001 0.000 0.219 223 S C 0.380 175.070 174.600 0.149 0.000 1.031 223 S CA 0.827 59.130 58.200 0.171 0.000 0.984 223 S CB -0.057 63.229 63.200 0.143 0.000 0.874 223 S HN 0.586 nan 8.310 nan 0.000 0.451 224 Q N 0.603 120.501 119.800 0.164 0.000 2.316 224 Q HA 0.625 4.966 4.340 0.001 0.000 0.264 224 Q C -1.574 174.477 176.000 0.084 0.000 0.987 224 Q CA -0.399 55.469 55.803 0.109 0.000 0.852 224 Q CB 2.431 31.229 28.738 0.100 0.000 1.287 224 Q HN 0.056 nan 8.270 nan 0.000 0.448 225 V N 2.056 122.000 119.914 0.051 0.000 2.567 225 V HA 0.512 4.632 4.120 0.001 0.000 0.298 225 V C -0.991 175.111 176.094 0.013 0.000 1.047 225 V CA -0.616 61.687 62.300 0.005 0.000 0.880 225 V CB 1.884 33.712 31.823 0.009 0.000 1.009 225 V HN 0.750 nan 8.190 nan 0.000 0.429 226 E N 3.341 123.554 120.200 0.022 0.000 2.363 226 E HA 0.547 4.898 4.350 0.001 0.000 0.281 226 E C -1.655 174.994 176.600 0.080 0.000 0.953 226 E CA -0.702 55.726 56.400 0.045 0.000 0.778 226 E CB 2.017 31.761 29.700 0.072 0.000 1.220 226 E HN 0.589 nan 8.360 nan 0.000 0.431 227 L N 5.581 126.816 121.223 0.021 0.000 2.361 227 L HA 0.357 4.698 4.340 0.001 0.000 0.278 227 L C 0.412 177.329 176.870 0.080 0.000 1.113 227 L CA 0.343 55.172 54.840 -0.020 0.000 0.849 227 L CB 0.171 42.158 42.059 -0.120 0.000 1.155 227 L HN 0.752 nan 8.230 nan 0.000 0.452 228 W N 4.140 125.477 121.300 0.061 0.000 2.975 228 W HA 0.255 4.915 4.660 0.001 0.000 0.316 228 W C -0.726 175.898 176.519 0.175 0.000 1.131 228 W CA -0.404 56.995 57.345 0.090 0.000 1.624 228 W CB -0.204 29.307 29.460 0.085 0.000 1.038 228 W HN 0.454 nan 8.180 nan 0.000 0.571 229 F N 2.573 122.045 119.950 -0.797 0.000 2.601 229 F HA 0.566 5.094 4.527 0.001 0.000 0.309 229 F C -1.029 174.535 175.800 -0.393 0.000 1.089 229 F CA -0.899 56.662 58.000 -0.733 0.000 0.940 229 F CB 1.980 40.086 39.000 -1.491 0.000 1.273 229 F HN -0.094 nan 8.300 nan 0.000 0.450 230 Q N 4.391 123.542 119.800 -1.083 0.000 2.386 230 Q HA 0.574 4.914 4.340 0.001 0.000 0.274 230 Q C -2.204 173.345 176.000 -0.751 0.000 1.011 230 Q CA -0.654 54.819 55.803 -0.550 0.000 0.867 230 Q CB 2.271 30.883 28.738 -0.211 0.000 1.409 230 Q HN 0.923 nan 8.270 nan 0.000 0.395 231 C N 5.310 124.395 119.300 -0.358 0.000 2.887 231 C HA 0.591 5.052 4.460 0.001 0.000 0.379 231 C C 0.077 174.939 174.990 -0.213 0.000 1.064 231 C CA -0.192 58.550 59.018 -0.461 0.000 1.282 231 C CB -1.193 26.255 27.740 -0.486 0.000 1.749 231 C HN 1.107 nan 8.230 nan 0.000 0.489 232 F N 2.600 122.525 119.950 -0.042 0.000 2.183 232 F HA -0.316 4.212 4.527 0.001 0.000 0.318 232 F C 1.382 177.222 175.800 0.066 0.000 1.438 232 F CA 1.474 59.457 58.000 -0.029 0.000 0.912 232 F CB -0.840 38.163 39.000 0.005 0.000 4.134 232 F HN 0.645 nan 8.300 nan 0.000 0.137 233 N N 1.372 120.292 118.700 0.367 0.000 2.320 233 N HA 0.285 5.025 4.740 0.001 0.000 0.237 233 N C -1.028 174.462 175.510 -0.033 0.000 1.129 233 N CA 0.233 53.490 53.050 0.345 0.000 0.854 233 N CB -0.178 38.440 38.487 0.218 0.000 1.083 233 N HN 0.312 nan 8.380 nan 0.000 0.504 234 F N -0.434 119.539 119.950 0.038 0.000 2.593 234 F HA 0.846 5.373 4.527 0.001 0.000 0.320 234 F C 0.879 176.683 175.800 0.006 0.000 1.060 234 F CA -0.523 57.402 58.000 -0.126 0.000 0.940 234 F CB 2.294 41.243 39.000 -0.084 0.000 1.268 234 F HN 0.125 nan 8.300 nan 0.000 0.475 235 G N -0.079 108.777 108.800 0.092 0.000 2.428 235 G HA2 0.508 4.469 3.960 0.001 0.000 0.304 235 G HA3 0.508 4.469 3.960 0.001 0.000 0.304 235 G C -1.806 173.117 174.900 0.039 0.000 1.303 235 G CA -0.415 44.829 45.100 0.241 0.000 0.825 235 G HN 0.790 nan 8.290 nan 0.000 0.484 239 A N 5.478 128.125 122.820 -0.287 0.000 2.375 239 A HA 0.831 5.151 4.320 0.001 0.000 0.295 239 A C -1.421 176.024 177.584 -0.232 0.000 1.066 239 A CA -0.495 51.285 52.037 -0.428 0.000 0.722 239 A CB 1.641 19.948 19.000 -1.155 0.000 1.206 239 A HN 0.321 nan 8.150 nan 0.000 0.435 240 V N 3.243 123.188 119.914 0.051 0.000 2.417 240 V HA 0.331 4.452 4.120 0.001 0.000 0.291 240 V C 0.630 176.943 176.094 0.365 0.000 1.024 240 V CA -0.683 61.691 62.300 0.125 0.000 0.861 240 V CB 1.427 33.286 31.823 0.062 0.000 0.985 240 V HN 1.047 nan 8.190 nan 0.000 0.436 241 K N 0.000 120.570 120.400 0.283 0.000 2.780 241 K HA 0.000 4.321 4.320 0.001 0.000 0.191 241 K CA 0.000 56.332 56.287 0.075 0.000 0.838 241 K CB 0.000 32.364 32.500 -0.227 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543