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 1loe_1_C DATA FIRST_RESID 1 DATA SEQUENCE TETTSFSITK FGPDQQNLIF QGDGYTTKER LTLTKAVRNT VGRALYSSPI DATA SEQUENCE HIWDSKTGNV ANFVTSFTFV IDAPNSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSKDYD KTSQTVAVEF DTFYNTAWDP SNGDRHIGID VNSIKSINTK DATA SEQUENCE SWALQNGKEA NVVIAFNAAT NVLTVSLTYP N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.720 174.700 0.034 0.000 1.109 1 T CA 0.000 62.114 62.100 0.023 0.000 1.349 1 T CB 0.000 68.882 68.868 0.024 0.000 0.612 2 E N 1.578 121.800 120.200 0.037 0.000 2.275 2 E HA 0.648 4.997 4.350 -0.001 0.000 0.270 2 E C -0.776 175.861 176.600 0.061 0.000 0.882 2 E CA -0.906 55.530 56.400 0.059 0.000 0.758 2 E CB 2.112 31.865 29.700 0.087 0.000 1.195 2 E HN 0.713 nan 8.360 nan 0.000 0.419 3 T N -0.673 113.920 114.554 0.065 0.000 2.893 3 T HA 0.666 5.016 4.350 -0.001 0.000 0.291 3 T C -0.393 174.354 174.700 0.078 0.000 1.028 3 T CA -0.681 61.459 62.100 0.067 0.000 0.995 3 T CB 1.899 70.799 68.868 0.052 0.000 1.051 3 T HN 0.191 nan 8.240 nan 0.000 0.470 4 T N 2.190 116.794 114.554 0.083 0.000 2.881 4 T HA 0.739 5.088 4.350 -0.001 0.000 0.290 4 T C -0.896 173.845 174.700 0.068 0.000 1.000 4 T CA -0.720 61.444 62.100 0.106 0.000 0.978 4 T CB 1.588 70.539 68.868 0.139 0.000 0.997 4 T HN 0.867 nan 8.240 nan 0.000 0.443 5 S N 2.313 118.060 115.700 0.078 0.000 2.564 5 S HA 0.933 5.402 4.470 -0.001 0.000 0.274 5 S C -1.288 173.364 174.600 0.086 0.000 1.124 5 S CA -1.066 57.127 58.200 -0.012 0.000 0.869 5 S CB 1.534 64.719 63.200 -0.024 0.000 1.105 5 S HN 0.808 nan 8.310 nan 0.000 0.472 6 F N -1.387 118.479 119.950 -0.141 0.000 2.741 6 F HA 0.853 5.380 4.527 -0.001 0.000 0.311 6 F C -1.015 174.716 175.800 -0.116 0.000 1.149 6 F CA -0.858 57.062 58.000 -0.133 0.000 0.930 6 F CB 1.015 39.868 39.000 -0.246 0.000 1.312 6 F HN 0.710 nan 8.300 nan 0.000 0.450 7 S N 1.197 116.987 115.700 0.150 0.000 2.536 7 S HA 0.846 5.315 4.470 -0.001 0.000 0.271 7 S C -1.579 173.068 174.600 0.078 0.000 1.134 7 S CA -0.692 57.535 58.200 0.046 0.000 0.897 7 S CB 1.664 64.845 63.200 -0.032 0.000 1.094 7 S HN 0.864 nan 8.310 nan 0.000 0.473 8 I N 2.533 123.098 120.570 -0.008 0.000 2.476 8 I HA 0.304 4.473 4.170 -0.001 0.000 0.281 8 I C 0.503 176.443 176.117 -0.295 0.000 1.040 8 I CA -0.521 60.640 61.300 -0.232 0.000 1.094 8 I CB 2.121 39.826 38.000 -0.491 0.000 1.219 8 I HN 0.779 nan 8.210 nan 0.000 0.450 9 T N 3.814 118.254 114.554 -0.190 0.000 3.054 9 T HA 0.038 4.387 4.350 -0.001 0.000 0.259 9 T C 0.491 175.132 174.700 -0.097 0.000 1.092 9 T CA 0.883 62.922 62.100 -0.103 0.000 1.121 9 T CB 0.044 68.882 68.868 -0.050 0.000 0.912 9 T HN 0.553 nan 8.240 nan 0.000 0.489 10 K N 0.539 120.838 120.400 -0.168 0.000 2.535 10 K HA 0.340 4.660 4.320 -0.001 0.000 0.250 10 K C -1.774 174.742 176.600 -0.140 0.000 0.948 10 K CA -0.620 55.636 56.287 -0.051 0.000 0.796 10 K CB 1.010 33.504 32.500 -0.010 0.000 1.216 10 K HN -0.092 nan 8.250 nan 0.000 0.432 11 F N 1.510 121.492 119.950 0.053 0.000 2.384 11 F HA 0.467 4.993 4.527 -0.001 0.000 0.338 11 F C 1.259 177.087 175.800 0.046 0.000 1.103 11 F CA 0.359 58.397 58.000 0.064 0.000 1.157 11 F CB 1.658 40.700 39.000 0.070 0.000 1.167 11 F HN 0.731 nan 8.300 nan 0.000 0.529 12 G N 1.709 110.621 108.800 0.187 0.000 2.552 12 G HA2 0.454 4.413 3.960 -0.001 0.000 0.324 12 G HA3 0.454 4.413 3.960 -0.001 0.000 0.324 12 G C -2.087 172.885 174.900 0.120 0.000 1.217 12 G CA -1.356 43.815 45.100 0.119 0.000 0.989 12 G HN 0.419 nan 8.290 nan 0.000 0.490 13 P HA 0.020 nan 4.420 nan 0.000 0.233 13 P C -0.223 177.113 177.300 0.060 0.000 1.167 13 P CA 0.971 64.105 63.100 0.057 0.000 0.770 13 P CB 0.603 32.329 31.700 0.043 0.000 0.837 14 D N 0.139 120.587 120.400 0.080 0.000 2.443 14 D HA 0.122 4.762 4.640 -0.001 0.000 0.281 14 D C -0.496 175.883 176.300 0.131 0.000 1.210 14 D CA -0.467 53.589 54.000 0.093 0.000 0.875 14 D CB -0.061 40.777 40.800 0.063 0.000 1.125 14 D HN -0.305 nan 8.370 nan 0.000 0.503 15 Q N 1.838 121.766 119.800 0.214 0.000 2.513 15 Q HA 0.126 4.466 4.340 -0.001 0.000 0.227 15 Q C 0.943 177.054 176.000 0.185 0.000 1.257 15 Q CA 0.309 56.249 55.803 0.228 0.000 0.915 15 Q CB 0.436 29.401 28.738 0.378 0.000 1.507 15 Q HN 0.431 nan 8.270 nan 0.000 0.543 16 Q N 1.084 120.939 119.800 0.091 0.000 2.437 16 Q HA -0.105 4.235 4.340 -0.001 0.000 0.210 16 Q C 0.437 176.405 176.000 -0.054 0.000 0.972 16 Q CA 0.929 56.752 55.803 0.034 0.000 0.903 16 Q CB 0.265 29.009 28.738 0.011 0.000 0.967 16 Q HN 0.632 nan 8.270 nan 0.000 0.486 17 N N 0.045 118.696 118.700 -0.082 0.000 2.313 17 N HA 0.047 4.787 4.740 -0.001 0.000 0.207 17 N C -0.139 175.191 175.510 -0.301 0.000 1.141 17 N CA 0.182 53.095 53.050 -0.228 0.000 0.830 17 N CB 0.070 38.433 38.487 -0.205 0.000 1.008 17 N HN 0.104 nan 8.380 nan 0.000 0.481 18 L N 0.085 121.164 121.223 -0.241 0.000 2.341 18 L HA 0.579 4.919 4.340 -0.001 0.000 0.267 18 L C -0.262 176.288 176.870 -0.533 0.000 1.009 18 L CA -1.093 53.495 54.840 -0.419 0.000 0.819 18 L CB 2.132 43.862 42.059 -0.548 0.000 1.323 18 L HN -0.127 nan 8.230 nan 0.000 0.425 19 I N 1.160 121.400 120.570 -0.550 0.000 2.404 19 I HA 0.370 4.540 4.170 -0.001 0.000 0.293 19 I C -1.072 174.731 176.117 -0.524 0.000 0.992 19 I CA -0.291 60.780 61.300 -0.382 0.000 1.149 19 I CB 1.550 39.420 38.000 -0.216 0.000 1.315 19 I HN 0.270 nan 8.210 nan 0.000 0.446 20 F N 4.272 124.228 119.950 0.010 0.000 2.458 20 F HA 0.516 5.042 4.527 -0.001 0.000 0.336 20 F C 0.216 176.030 175.800 0.024 0.000 1.114 20 F CA -0.476 57.541 58.000 0.029 0.000 0.987 20 F CB 1.497 40.524 39.000 0.045 0.000 1.130 20 F HN 0.362 nan 8.300 nan 0.000 0.458 21 Q N 0.973 120.881 119.800 0.181 0.000 2.387 21 Q HA 0.637 4.977 4.340 -0.001 0.000 0.273 21 Q C 0.475 176.548 176.000 0.121 0.000 1.089 21 Q CA -0.427 55.443 55.803 0.113 0.000 0.824 21 Q CB 2.508 31.284 28.738 0.064 0.000 1.367 21 Q HN 0.908 nan 8.270 nan 0.000 0.443 22 G N 1.840 110.686 108.800 0.078 0.000 2.574 22 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.286 22 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.286 22 G C -0.050 174.894 174.900 0.074 0.000 1.212 22 G CA 0.379 45.517 45.100 0.062 0.000 0.979 22 G HN 0.731 nan 8.290 nan 0.000 0.557 23 D N 2.068 122.517 120.400 0.082 0.000 2.328 23 D HA 0.322 4.962 4.640 -0.001 0.000 0.226 23 D C 1.492 177.900 176.300 0.180 0.000 1.066 23 D CA 0.937 54.985 54.000 0.079 0.000 0.861 23 D CB -0.473 40.369 40.800 0.070 0.000 0.912 23 D HN 0.759 nan 8.370 nan 0.000 0.521 24 G N 0.881 109.815 108.800 0.223 0.000 2.340 24 G HA2 0.289 4.248 3.960 -0.001 0.000 0.245 24 G HA3 0.289 4.248 3.960 -0.001 0.000 0.245 24 G C -0.440 174.570 174.900 0.182 0.000 1.294 24 G CA 0.165 45.446 45.100 0.303 0.000 0.896 24 G HN 0.134 nan 8.290 nan 0.000 0.522 25 Y N -0.886 119.280 120.300 -0.224 0.000 2.705 25 Y HA 0.769 5.318 4.550 -0.001 0.000 0.332 25 Y C -0.253 175.429 175.900 -0.363 0.000 1.221 25 Y CA -1.434 56.321 58.100 -0.575 0.000 1.059 25 Y CB 0.634 38.886 38.460 -0.347 0.000 1.298 25 Y HN 0.676 nan 8.280 nan 0.000 0.459 26 T N -0.257 114.046 114.554 -0.418 0.000 2.823 26 T HA 0.819 5.169 4.350 -0.001 0.000 0.279 26 T C -0.917 173.626 174.700 -0.260 0.000 0.998 26 T CA -0.555 61.373 62.100 -0.286 0.000 0.994 26 T CB 1.406 70.266 68.868 -0.012 0.000 0.960 26 T HN 0.864 nan 8.240 nan 0.000 0.448 27 T N 1.594 115.994 114.554 -0.258 0.000 3.032 27 T HA 0.473 4.823 4.350 -0.001 0.000 0.312 27 T C -0.651 174.010 174.700 -0.065 0.000 1.078 27 T CA -1.356 60.655 62.100 -0.147 0.000 1.028 27 T CB 1.402 70.152 68.868 -0.196 0.000 1.091 27 T HN 0.759 nan 8.240 nan 0.000 0.457 28 K N 2.080 122.477 120.400 -0.006 0.000 3.311 28 K HA -0.237 4.083 4.320 -0.001 0.000 0.270 28 K C 0.147 176.766 176.600 0.032 0.000 0.927 28 K CA 0.883 57.178 56.287 0.013 0.000 0.706 28 K CB -1.310 31.194 32.500 0.006 0.000 1.418 28 K HN 0.951 nan 8.250 nan 0.000 0.459 29 E N -2.345 117.891 120.200 0.060 0.000 3.370 29 E HA -0.276 4.073 4.350 -0.001 0.000 0.291 29 E C -0.381 176.337 176.600 0.197 0.000 0.916 29 E CA 1.680 58.154 56.400 0.122 0.000 0.981 29 E CB -0.476 29.282 29.700 0.097 0.000 1.498 29 E HN 0.533 nan 8.360 nan 0.000 0.452 30 R N -0.078 120.471 120.500 0.083 0.000 2.803 30 R HA 0.579 4.919 4.340 -0.001 0.000 0.276 30 R C -0.899 175.252 176.300 -0.249 0.000 0.978 30 R CA -1.198 54.902 56.100 -0.000 0.000 0.939 30 R CB 1.219 31.483 30.300 -0.059 0.000 1.179 30 R HN -0.018 nan 8.270 nan 0.000 0.472 31 L N 1.190 122.050 121.223 -0.604 0.000 2.260 31 L HA 0.310 4.650 4.340 -0.001 0.000 0.289 31 L C -0.804 175.840 176.870 -0.377 0.000 1.057 31 L CA 0.548 54.990 54.840 -0.663 0.000 0.811 31 L CB 1.339 42.722 42.059 -1.127 0.000 1.184 31 L HN 0.530 nan 8.230 nan 0.000 0.429 32 T N 6.931 121.257 114.554 -0.381 0.000 2.781 32 T HA 0.257 4.607 4.350 -0.001 0.000 0.305 32 T C 1.216 175.854 174.700 -0.103 0.000 1.001 32 T CA -0.394 61.522 62.100 -0.307 0.000 0.950 32 T CB 0.887 69.398 68.868 -0.594 0.000 0.955 32 T HN 0.421 nan 8.240 nan 0.000 0.471 33 L N 3.216 124.436 121.223 -0.005 0.000 2.044 33 L HA 0.147 4.486 4.340 -0.001 0.000 0.205 33 L C 1.670 178.618 176.870 0.129 0.000 1.075 33 L CA 1.431 56.329 54.840 0.098 0.000 0.747 33 L CB -0.818 41.318 42.059 0.128 0.000 0.903 33 L HN 0.746 nan 8.230 nan 0.000 0.435 34 T N -3.467 111.154 114.554 0.112 0.000 2.909 34 T HA 0.443 4.793 4.350 -0.001 0.000 0.299 34 T C -0.386 174.383 174.700 0.115 0.000 1.073 34 T CA -0.904 61.268 62.100 0.120 0.000 0.999 34 T CB 2.678 71.609 68.868 0.105 0.000 1.098 34 T HN -0.003 nan 8.240 nan 0.000 0.477 35 K N 0.692 121.167 120.400 0.125 0.000 2.127 35 K HA 0.690 5.009 4.320 -0.001 0.000 0.240 35 K C 0.209 176.854 176.600 0.076 0.000 1.024 35 K CA -0.846 55.506 56.287 0.108 0.000 0.918 35 K CB 0.834 33.407 32.500 0.121 0.000 1.108 35 K HN 0.828 nan 8.250 nan 0.000 0.485 36 A N 2.335 125.192 122.820 0.062 0.000 2.981 36 A HA 0.298 4.617 4.320 -0.001 0.000 0.280 36 A C -0.887 176.724 177.584 0.045 0.000 1.743 36 A CA -0.264 51.805 52.037 0.053 0.000 1.430 36 A CB -0.505 18.523 19.000 0.046 0.000 1.085 36 A HN 0.332 nan 8.150 nan 0.000 0.597 37 V N 2.847 122.788 119.914 0.044 0.000 2.971 37 V HA 0.430 4.550 4.120 -0.001 0.000 0.309 37 V C -0.127 175.984 176.094 0.029 0.000 1.130 37 V CA -1.002 61.318 62.300 0.033 0.000 0.964 37 V CB 2.140 33.980 31.823 0.029 0.000 1.029 37 V HN 0.920 nan 8.190 nan 0.000 0.427 38 R N 3.698 124.210 120.500 0.019 0.000 2.594 38 R HA 0.340 4.680 4.340 -0.001 0.000 0.272 38 R C 0.397 176.704 176.300 0.011 0.000 1.074 38 R CA 0.127 56.234 56.100 0.011 0.000 1.105 38 R CB 0.124 30.428 30.300 0.006 0.000 1.008 38 R HN 0.838 nan 8.270 nan 0.000 0.472 39 N N 0.829 119.533 118.700 0.007 0.000 2.714 39 N HA -0.166 4.574 4.740 -0.001 0.000 0.253 39 N C -0.870 174.651 175.510 0.019 0.000 1.024 39 N CA 1.676 54.733 53.050 0.010 0.000 0.726 39 N CB -0.971 37.519 38.487 0.006 0.000 0.908 39 N HN 0.805 nan 8.380 nan 0.000 0.542 40 T N -4.287 110.284 114.554 0.029 0.000 2.887 40 T HA 0.769 5.119 4.350 -0.001 0.000 0.292 40 T C -0.228 174.500 174.700 0.048 0.000 1.087 40 T CA -0.829 61.292 62.100 0.035 0.000 1.009 40 T CB 2.966 71.857 68.868 0.039 0.000 1.203 40 T HN 0.029 nan 8.240 nan 0.000 0.518 41 V N -0.294 119.649 119.914 0.048 0.000 2.841 41 V HA 0.886 5.005 4.120 -0.001 0.000 0.310 41 V C -0.457 175.679 176.094 0.072 0.000 1.090 41 V CA -0.011 62.323 62.300 0.055 0.000 0.930 41 V CB 1.681 33.522 31.823 0.030 0.000 1.014 41 V HN 1.509 nan 8.190 nan 0.000 0.425 42 G N 5.734 114.591 108.800 0.095 0.000 2.662 42 G HA2 0.773 4.733 3.960 -0.001 0.000 0.302 42 G HA3 0.773 4.733 3.960 -0.001 0.000 0.302 42 G C -1.368 173.614 174.900 0.136 0.000 1.389 42 G CA -0.834 44.341 45.100 0.126 0.000 0.998 42 G HN 0.788 nan 8.290 nan 0.000 0.502 43 R N 0.090 120.680 120.500 0.150 0.000 2.808 43 R HA 0.838 5.177 4.340 -0.001 0.000 0.272 43 R C -1.126 175.262 176.300 0.147 0.000 0.995 43 R CA -1.004 55.191 56.100 0.158 0.000 0.917 43 R CB 2.691 33.080 30.300 0.149 0.000 1.217 43 R HN 0.776 nan 8.270 nan 0.000 0.471 44 A N 2.274 125.141 122.820 0.079 0.000 2.459 44 A HA 0.645 4.964 4.320 -0.001 0.000 0.296 44 A C -1.314 176.188 177.584 -0.136 0.000 1.039 44 A CA -0.668 51.315 52.037 -0.089 0.000 0.698 44 A CB 1.216 20.168 19.000 -0.080 0.000 1.261 44 A HN 0.522 nan 8.150 nan 0.000 0.405 45 L N 1.610 122.706 121.223 -0.211 0.000 2.354 45 L HA 0.477 4.817 4.340 -0.001 0.000 0.269 45 L C -0.493 176.275 176.870 -0.170 0.000 1.005 45 L CA -0.964 53.761 54.840 -0.193 0.000 0.819 45 L CB 1.674 43.633 42.059 -0.167 0.000 1.311 45 L HN 0.770 nan 8.230 nan 0.000 0.423 46 Y N 0.950 121.103 120.300 -0.246 0.000 2.511 46 Y HA -0.035 4.515 4.550 -0.001 0.000 0.332 46 Y C 1.542 177.288 175.900 -0.256 0.000 1.177 46 Y CA 0.141 58.053 58.100 -0.313 0.000 1.422 46 Y CB 1.357 39.620 38.460 -0.327 0.000 1.271 46 Y HN 0.759 nan 8.280 nan 0.000 0.550 47 S N 1.563 116.773 115.700 -0.817 0.000 2.428 47 S HA -0.063 4.406 4.470 -0.001 0.000 0.230 47 S C 0.993 175.310 174.600 -0.472 0.000 1.014 47 S CA 0.490 58.361 58.200 -0.549 0.000 0.957 47 S CB -0.403 62.512 63.200 -0.474 0.000 0.784 47 S HN 0.551 nan 8.310 nan 0.000 0.499 48 S N 3.225 118.557 115.700 -0.613 0.000 2.523 48 S HA 0.448 4.918 4.470 -0.001 0.000 0.275 48 S C -2.623 171.945 174.600 -0.053 0.000 1.281 48 S CA -1.635 56.428 58.200 -0.230 0.000 1.050 48 S CB 0.062 63.207 63.200 -0.092 0.000 0.937 48 S HN 0.153 nan 8.310 nan 0.000 0.492 49 P HA 0.215 nan 4.420 nan 0.000 0.266 49 P C -0.955 176.360 177.300 0.024 0.000 1.193 49 P CA 0.155 63.238 63.100 -0.029 0.000 0.770 49 P CB 0.292 31.952 31.700 -0.066 0.000 0.836 50 I N 1.762 122.350 120.570 0.029 0.000 2.545 50 I HA 0.217 4.387 4.170 -0.001 0.000 0.292 50 I C 0.002 176.167 176.117 0.080 0.000 1.040 50 I CA -0.811 60.528 61.300 0.065 0.000 1.068 50 I CB 1.595 39.623 38.000 0.047 0.000 1.251 50 I HN 0.351 nan 8.210 nan 0.000 0.424 51 H N 6.122 125.185 119.070 -0.012 0.000 2.820 51 H HA 0.303 4.859 4.556 -0.001 0.000 0.278 51 H C 0.181 175.516 175.328 0.011 0.000 1.142 51 H CA -0.145 55.884 56.048 -0.032 0.000 1.346 51 H CB 1.119 30.865 29.762 -0.027 0.000 1.438 51 H HN 0.540 nan 8.280 nan 0.000 0.473 52 I N 5.529 126.192 120.570 0.156 0.000 3.035 52 I HA 0.108 4.278 4.170 -0.001 0.000 0.271 52 I C -0.102 176.169 176.117 0.256 0.000 1.190 52 I CA 0.293 61.688 61.300 0.159 0.000 1.472 52 I CB 0.131 38.209 38.000 0.131 0.000 1.116 52 I HN 0.542 nan 8.210 nan 0.000 0.443 53 W N -0.812 120.507 121.300 0.032 0.000 2.988 53 W HA 0.513 5.172 4.660 -0.001 0.000 0.355 53 W C -1.878 174.622 176.519 -0.032 0.000 1.233 53 W CA -1.091 56.248 57.345 -0.010 0.000 1.176 53 W CB 0.388 29.871 29.460 0.039 0.000 1.477 53 W HN -0.142 nan 8.180 nan 0.000 0.582 54 D N 0.193 120.661 120.400 0.114 0.000 2.757 54 D HA 0.329 4.969 4.640 -0.001 0.000 0.249 54 D C 0.918 177.301 176.300 0.139 0.000 1.168 54 D CA -0.223 53.750 54.000 -0.044 0.000 0.870 54 D CB 2.407 43.167 40.800 -0.066 0.000 1.411 54 D HN 0.353 nan 8.370 nan 0.000 0.525 55 S N 3.586 119.256 115.700 -0.051 0.000 2.406 55 S HA -0.156 4.313 4.470 -0.001 0.000 0.228 55 S C 1.755 176.439 174.600 0.141 0.000 1.020 55 S CA 0.788 59.089 58.200 0.169 0.000 0.965 55 S CB -0.126 63.103 63.200 0.049 0.000 0.798 55 S HN 0.520 nan 8.310 nan 0.000 0.488 56 K N 1.609 122.054 120.400 0.075 0.000 2.026 56 K HA -0.119 4.200 4.320 -0.001 0.000 0.208 56 K C 2.248 178.894 176.600 0.077 0.000 1.048 56 K CA 1.932 58.259 56.287 0.066 0.000 0.929 56 K CB -0.486 32.040 32.500 0.043 0.000 0.713 56 K HN 0.651 nan 8.250 nan 0.000 0.439 57 T N -4.107 110.497 114.554 0.083 0.000 3.051 57 T HA 0.211 4.560 4.350 -0.001 0.000 0.255 57 T C 1.452 176.216 174.700 0.107 0.000 1.085 57 T CA 0.551 62.698 62.100 0.079 0.000 1.109 57 T CB 0.337 69.241 68.868 0.060 0.000 0.921 57 T HN 0.411 nan 8.240 nan 0.000 0.488 58 G N 1.843 110.744 108.800 0.170 0.000 2.179 58 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.260 58 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.260 58 G C -0.004 175.007 174.900 0.185 0.000 0.977 58 G CA -0.047 45.172 45.100 0.198 0.000 0.641 58 G HN 0.619 nan 8.290 nan 0.000 0.533 59 N N 0.012 118.806 118.700 0.157 0.000 2.479 59 N HA 0.452 5.192 4.740 -0.001 0.000 0.257 59 N C 0.198 175.826 175.510 0.197 0.000 1.232 59 N CA 0.315 53.444 53.050 0.132 0.000 0.920 59 N CB 1.630 40.166 38.487 0.081 0.000 1.105 59 N HN 0.223 nan 8.380 nan 0.000 0.444 60 V N 0.519 120.547 119.914 0.190 0.000 2.769 60 V HA 0.614 4.733 4.120 -0.001 0.000 0.312 60 V C 0.335 176.576 176.094 0.244 0.000 1.061 60 V CA -1.175 61.281 62.300 0.260 0.000 0.931 60 V CB 1.695 33.677 31.823 0.265 0.000 1.010 60 V HN 0.788 nan 8.190 nan 0.000 0.433 61 A N 3.262 126.243 122.820 0.270 0.000 2.366 61 A HA 0.450 4.769 4.320 -0.001 0.000 0.249 61 A C 0.152 177.971 177.584 0.392 0.000 1.084 61 A CA -0.321 51.883 52.037 0.278 0.000 0.794 61 A CB 0.035 19.207 19.000 0.287 0.000 1.034 61 A HN 0.834 nan 8.150 nan 0.000 0.491 62 N N 0.001 118.871 118.700 0.284 0.000 2.487 62 N HA 0.701 5.440 4.740 -0.001 0.000 0.292 62 N C -0.993 174.696 175.510 0.300 0.000 1.108 62 N CA 0.237 53.419 53.050 0.219 0.000 0.956 62 N CB 1.393 39.929 38.487 0.081 0.000 1.176 62 N HN 0.595 nan 8.380 nan 0.000 0.484 63 F N -1.779 118.288 119.950 0.195 0.000 2.713 63 F HA 0.708 5.234 4.527 -0.001 0.000 0.311 63 F C -1.249 174.601 175.800 0.084 0.000 1.141 63 F CA -1.185 56.881 58.000 0.111 0.000 0.939 63 F CB 0.728 39.794 39.000 0.111 0.000 1.325 63 F HN 0.109 nan 8.300 nan 0.000 0.453 64 V N -0.539 119.520 119.914 0.243 0.000 2.808 64 V HA 0.838 4.957 4.120 -0.001 0.000 0.308 64 V C -0.851 175.288 176.094 0.074 0.000 1.099 64 V CA -0.588 61.774 62.300 0.104 0.000 0.920 64 V CB 1.011 32.834 31.823 0.001 0.000 1.014 64 V HN 1.135 nan 8.190 nan 0.000 0.425 65 T N 2.291 116.848 114.554 0.005 0.000 2.893 65 T HA 0.810 5.159 4.350 -0.001 0.000 0.293 65 T C -0.461 174.174 174.700 -0.107 0.000 1.027 65 T CA 0.157 62.191 62.100 -0.110 0.000 0.988 65 T CB 1.690 70.387 68.868 -0.286 0.000 1.043 65 T HN 1.487 nan 8.240 nan 0.000 0.461 66 S N 2.880 118.541 115.700 -0.065 0.000 2.569 66 S HA 0.959 5.428 4.470 -0.001 0.000 0.280 66 S C -1.195 173.469 174.600 0.108 0.000 1.111 66 S CA -0.830 57.304 58.200 -0.110 0.000 0.887 66 S CB 1.528 64.661 63.200 -0.111 0.000 1.095 66 S HN 0.860 nan 8.310 nan 0.000 0.476 67 F N -2.195 117.744 119.950 -0.017 0.000 2.719 67 F HA 0.748 5.274 4.527 -0.001 0.000 0.309 67 F C -1.003 174.848 175.800 0.086 0.000 1.138 67 F CA -0.926 57.110 58.000 0.059 0.000 0.943 67 F CB 1.045 40.109 39.000 0.107 0.000 1.304 67 F HN 0.518 nan 8.300 nan 0.000 0.445 68 T N 2.669 117.423 114.554 0.332 0.000 2.823 68 T HA 0.709 5.059 4.350 -0.001 0.000 0.279 68 T C -1.102 173.793 174.700 0.325 0.000 0.998 68 T CA -0.419 61.798 62.100 0.195 0.000 0.994 68 T CB 1.124 70.048 68.868 0.094 0.000 0.960 68 T HN 0.660 nan 8.240 nan 0.000 0.448 69 F N 0.847 120.823 119.950 0.045 0.000 2.650 69 F HA 0.927 5.454 4.527 -0.001 0.000 0.320 69 F C -1.653 174.096 175.800 -0.085 0.000 1.091 69 F CA -1.318 56.629 58.000 -0.089 0.000 0.962 69 F CB 1.114 39.926 39.000 -0.314 0.000 1.363 69 F HN 0.284 nan 8.300 nan 0.000 0.482 70 V N 2.696 122.581 119.914 -0.049 0.000 2.686 70 V HA 0.440 4.560 4.120 -0.001 0.000 0.306 70 V C -0.605 175.530 176.094 0.069 0.000 1.065 70 V CA -0.685 61.568 62.300 -0.079 0.000 0.894 70 V CB 1.834 33.634 31.823 -0.038 0.000 1.004 70 V HN 0.736 nan 8.190 nan 0.000 0.424 71 I N 3.485 124.125 120.570 0.115 0.000 2.354 71 I HA 0.473 4.643 4.170 -0.001 0.000 0.292 71 I C -0.868 175.301 176.117 0.087 0.000 0.989 71 I CA -0.146 61.256 61.300 0.169 0.000 1.188 71 I CB 1.710 39.894 38.000 0.307 0.000 1.342 71 I HN 0.605 nan 8.210 nan 0.000 0.457 72 D N 5.875 126.314 120.400 0.066 0.000 2.440 72 D HA 0.597 5.236 4.640 -0.001 0.000 0.252 72 D C -0.749 175.577 176.300 0.042 0.000 1.180 72 D CA -0.111 53.911 54.000 0.037 0.000 0.894 72 D CB 1.298 42.112 40.800 0.023 0.000 1.111 72 D HN 0.588 nan 8.370 nan 0.000 0.544 73 A N 3.889 126.728 122.820 0.032 0.000 2.294 73 A HA 0.640 4.959 4.320 -0.001 0.000 0.330 73 A C -1.677 175.920 177.584 0.021 0.000 1.133 73 A CA -1.317 50.741 52.037 0.035 0.000 0.836 73 A CB 0.963 19.982 19.000 0.032 0.000 1.190 73 A HN 0.490 nan 8.150 nan 0.000 0.492 74 P HA -0.047 nan 4.420 nan 0.000 0.222 74 P C -0.173 177.143 177.300 0.027 0.000 1.147 74 P CA 1.361 64.479 63.100 0.031 0.000 0.790 74 P CB 0.049 31.774 31.700 0.042 0.000 0.780 75 N N -4.883 113.826 118.700 0.016 0.000 3.355 75 N HA 0.080 4.820 4.740 -0.001 0.000 0.238 75 N C -0.256 175.195 175.510 -0.099 0.000 1.466 75 N CA -0.500 52.544 53.050 -0.009 0.000 0.882 75 N CB 0.259 38.794 38.487 0.081 0.000 1.406 75 N HN -0.415 nan 8.380 nan 0.000 0.500 76 S N -0.564 114.962 115.700 -0.290 0.000 2.515 76 S HA 0.010 4.479 4.470 -0.001 0.000 0.231 76 S C 0.671 174.935 174.600 -0.561 0.000 0.987 76 S CA 0.789 58.694 58.200 -0.491 0.000 0.936 76 S CB -0.541 62.248 63.200 -0.686 0.000 0.766 76 S HN 0.478 nan 8.310 nan 0.000 0.528 77 Y N 0.991 121.301 120.300 0.016 0.000 2.441 77 Y HA 0.295 4.844 4.550 -0.001 0.000 0.288 77 Y C 0.798 176.738 175.900 0.066 0.000 1.118 77 Y CA -0.187 57.930 58.100 0.029 0.000 1.215 77 Y CB 0.008 38.481 38.460 0.022 0.000 1.118 77 Y HN 0.102 nan 8.280 nan 0.000 0.547 78 N N 1.195 120.010 118.700 0.192 0.000 2.817 78 N HA 0.350 5.089 4.740 -0.001 0.000 0.234 78 N C -1.410 174.188 175.510 0.147 0.000 1.066 78 N CA 0.169 53.326 53.050 0.179 0.000 0.926 78 N CB 1.571 40.144 38.487 0.144 0.000 1.176 78 N HN -0.153 nan 8.380 nan 0.000 0.506 79 V N 0.607 120.634 119.914 0.188 0.000 2.623 79 V HA 0.863 4.983 4.120 -0.001 0.000 0.304 79 V C -0.337 175.911 176.094 0.258 0.000 1.054 79 V CA -0.851 61.550 62.300 0.169 0.000 0.882 79 V CB 1.576 33.471 31.823 0.120 0.000 1.002 79 V HN 0.587 nan 8.190 nan 0.000 0.424 80 A N 2.566 125.488 122.820 0.170 0.000 2.593 80 A HA 0.742 5.062 4.320 -0.001 0.000 0.290 80 A C -0.036 177.617 177.584 0.115 0.000 1.126 80 A CA -0.333 51.782 52.037 0.131 0.000 0.695 80 A CB 1.879 20.755 19.000 -0.207 0.000 1.290 80 A HN 0.647 nan 8.150 nan 0.000 0.414 81 D N -0.572 119.906 120.400 0.129 0.000 2.338 81 D HA 0.390 5.030 4.640 -0.001 0.000 0.208 81 D C 0.873 177.338 176.300 0.275 0.000 0.997 81 D CA 1.863 55.976 54.000 0.188 0.000 0.880 81 D CB 1.073 41.952 40.800 0.131 0.000 0.980 81 D HN 1.173 nan 8.370 nan 0.000 0.509 82 G N 0.028 108.996 108.800 0.280 0.000 2.340 82 G HA2 0.170 4.129 3.960 -0.001 0.000 0.282 82 G HA3 0.170 4.129 3.960 -0.001 0.000 0.282 82 G C -1.958 173.170 174.900 0.380 0.000 1.312 82 G CA -0.667 44.651 45.100 0.363 0.000 0.942 82 G HN 0.073 nan 8.290 nan 0.000 0.495 83 F N -0.030 120.048 119.950 0.213 0.000 2.599 83 F HA 0.859 5.385 4.527 -0.001 0.000 0.311 83 F C -0.570 175.362 175.800 0.219 0.000 1.076 83 F CA -0.398 57.692 58.000 0.149 0.000 0.937 83 F CB 2.438 41.463 39.000 0.041 0.000 1.282 83 F HN 0.708 nan 8.300 nan 0.000 0.460 84 T N 4.852 119.080 114.554 -0.543 0.000 2.933 84 T HA 0.431 4.781 4.350 -0.001 0.000 0.305 84 T C -1.987 172.492 174.700 -0.368 0.000 1.092 84 T CA -0.344 61.572 62.100 -0.308 0.000 1.008 84 T CB 1.131 69.948 68.868 -0.084 0.000 1.102 84 T HN 0.489 nan 8.240 nan 0.000 0.469 85 F N 5.963 125.776 119.950 -0.229 0.000 2.415 85 F HA 0.733 5.259 4.527 -0.001 0.000 0.348 85 F C -1.155 174.678 175.800 0.056 0.000 1.119 85 F CA -1.462 56.458 58.000 -0.134 0.000 1.069 85 F CB 0.318 39.331 39.000 0.022 0.000 1.124 85 F HN 0.522 nan 8.300 nan 0.000 0.472 86 F N 4.933 124.325 119.950 -0.929 0.000 2.620 86 F HA 0.806 5.333 4.527 -0.001 0.000 0.320 86 F C -1.743 173.610 175.800 -0.745 0.000 1.069 86 F CA -1.888 55.720 58.000 -0.652 0.000 0.953 86 F CB 1.123 39.878 39.000 -0.408 0.000 1.322 86 F HN 0.242 nan 8.300 nan 0.000 0.479 87 I N 2.293 122.698 120.570 -0.274 0.000 2.411 87 I HA 0.724 4.894 4.170 -0.001 0.000 0.284 87 I C -0.481 175.627 176.117 -0.015 0.000 1.012 87 I CA -0.665 60.497 61.300 -0.230 0.000 1.119 87 I CB 1.371 39.280 38.000 -0.152 0.000 1.261 87 I HN 0.992 nan 8.210 nan 0.000 0.448 88 A N 6.934 129.761 122.820 0.011 0.000 2.485 88 A HA 0.946 5.266 4.320 -0.001 0.000 0.292 88 A C -2.745 174.847 177.584 0.013 0.000 1.147 88 A CA -1.578 50.498 52.037 0.065 0.000 0.750 88 A CB 0.907 20.036 19.000 0.215 0.000 1.331 88 A HN 0.421 nan 8.150 nan 0.000 0.419 89 P HA 0.151 nan 4.420 nan 0.000 0.269 89 P C 1.046 178.334 177.300 -0.020 0.000 1.211 89 P CA -0.277 62.819 63.100 -0.008 0.000 0.781 89 P CB 0.419 32.112 31.700 -0.011 0.000 0.877 90 V N 1.247 121.139 119.914 -0.037 0.000 2.469 90 V HA -0.211 3.908 4.120 -0.001 0.000 0.251 90 V C 1.462 177.530 176.094 -0.044 0.000 1.064 90 V CA 2.466 64.737 62.300 -0.049 0.000 1.066 90 V CB -1.010 30.776 31.823 -0.061 0.000 0.667 90 V HN 0.735 nan 8.190 nan 0.000 0.461 91 D N -1.270 119.108 120.400 -0.037 0.000 2.358 91 D HA -0.004 4.635 4.640 -0.001 0.000 0.224 91 D C 0.878 177.161 176.300 -0.028 0.000 1.123 91 D CA 0.016 53.994 54.000 -0.035 0.000 0.833 91 D CB -0.439 40.340 40.800 -0.037 0.000 0.946 91 D HN 0.281 nan 8.370 nan 0.000 0.505 92 T N 0.693 115.238 114.554 -0.014 0.000 2.867 92 T HA -0.019 4.330 4.350 -0.001 0.000 0.290 92 T C -0.103 174.586 174.700 -0.019 0.000 1.025 92 T CA 0.596 62.691 62.100 -0.008 0.000 1.146 92 T CB 0.199 69.112 68.868 0.074 0.000 1.024 92 T HN 0.143 nan 8.240 nan 0.000 0.519 93 K N 5.024 125.390 120.400 -0.056 0.000 2.395 93 K HA 0.507 4.826 4.320 -0.001 0.000 0.247 93 K C -2.657 173.884 176.600 -0.099 0.000 0.973 93 K CA -2.261 53.992 56.287 -0.056 0.000 0.828 93 K CB 1.697 34.165 32.500 -0.053 0.000 1.272 93 K HN 0.282 nan 8.250 nan 0.000 0.439 94 P HA -0.066 nan 4.420 nan 0.000 0.262 94 P C -0.641 176.579 177.300 -0.133 0.000 1.182 94 P CA 0.233 63.262 63.100 -0.118 0.000 0.761 94 P CB 0.616 32.278 31.700 -0.064 0.000 0.795 95 Q N 1.088 120.781 119.800 -0.178 0.000 2.796 95 Q HA 0.296 4.636 4.340 -0.001 0.000 0.178 95 Q C 0.201 176.124 176.000 -0.128 0.000 1.063 95 Q CA -0.248 55.458 55.803 -0.163 0.000 0.848 95 Q CB -0.472 28.140 28.738 -0.210 0.000 3.016 95 Q HN 0.291 nan 8.270 nan 0.000 0.413 96 T N 1.155 115.622 114.554 -0.146 0.000 2.940 96 T HA 0.291 4.640 4.350 -0.001 0.000 0.309 96 T C 0.494 175.200 174.700 0.011 0.000 1.056 96 T CA 0.205 62.228 62.100 -0.128 0.000 1.137 96 T CB 0.375 69.016 68.868 -0.378 0.000 0.976 96 T HN 0.553 nan 8.240 nan 0.000 0.547 97 G N 0.830 109.656 108.800 0.045 0.000 2.504 97 G HA2 0.562 4.521 3.960 -0.001 0.000 0.257 97 G HA3 0.562 4.521 3.960 -0.001 0.000 0.257 97 G C 0.820 175.828 174.900 0.180 0.000 1.451 97 G CA -0.104 45.050 45.100 0.090 0.000 1.059 97 G HN 1.164 nan 8.290 nan 0.000 0.550 98 G N -0.927 107.954 108.800 0.136 0.000 2.574 98 G HA2 0.059 4.018 3.960 -0.001 0.000 0.286 98 G HA3 0.059 4.018 3.960 -0.001 0.000 0.286 98 G C 1.403 176.422 174.900 0.198 0.000 1.212 98 G CA 0.871 46.054 45.100 0.139 0.000 0.979 98 G HN 1.796 nan 8.290 nan 0.000 0.557 99 G N -1.271 107.676 108.800 0.245 0.000 2.679 99 G HA2 0.184 4.144 3.960 -0.001 0.000 0.212 99 G HA3 0.184 4.144 3.960 -0.001 0.000 0.212 99 G C 1.248 176.281 174.900 0.222 0.000 1.137 99 G CA 1.510 46.789 45.100 0.298 0.000 0.787 99 G HN 0.607 nan 8.290 nan 0.000 0.534 100 Y N -0.968 119.464 120.300 0.220 0.000 2.546 100 Y HA 0.243 4.792 4.550 -0.001 0.000 0.287 100 Y C 1.276 177.217 175.900 0.068 0.000 1.158 100 Y CA -0.530 57.620 58.100 0.084 0.000 1.307 100 Y CB 0.409 38.877 38.460 0.014 0.000 1.036 100 Y HN -0.035 nan 8.280 nan 0.000 0.532 101 L N -0.106 121.230 121.223 0.189 0.000 4.232 101 L HA -0.273 4.066 4.340 -0.001 0.000 0.415 101 L C 1.431 178.288 176.870 -0.022 0.000 1.168 101 L CA 1.106 56.004 54.840 0.096 0.000 0.966 101 L CB -1.905 40.215 42.059 0.102 0.000 2.052 101 L HN 0.498 nan 8.230 nan 0.000 0.887 102 G N -2.143 106.640 108.800 -0.029 0.000 2.189 102 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.267 102 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.267 102 G C 0.792 175.499 174.900 -0.321 0.000 0.975 102 G CA 0.843 45.865 45.100 -0.130 0.000 0.644 102 G HN 1.049 nan 8.290 nan 0.000 0.537 103 V N -1.757 117.913 119.914 -0.408 0.000 3.431 103 V HA 0.700 4.819 4.120 -0.001 0.000 0.255 103 V C 0.435 176.018 176.094 -0.852 0.000 1.403 103 V CA 0.867 62.694 62.300 -0.788 0.000 1.101 103 V CB 0.109 31.301 31.823 -1.053 0.000 0.891 103 V HN 0.266 nan 8.190 nan 0.000 0.446 104 F N 0.333 120.213 119.950 -0.117 0.000 2.654 104 F HA 0.611 5.138 4.527 -0.001 0.000 0.334 104 F C 0.850 176.590 175.800 -0.101 0.000 1.078 104 F CA -0.853 57.089 58.000 -0.097 0.000 0.986 104 F CB 1.288 40.246 39.000 -0.069 0.000 1.362 104 F HN -0.236 nan 8.300 nan 0.000 0.498 105 N N -0.368 118.367 118.700 0.058 0.000 2.160 105 N HA 0.130 4.870 4.740 -0.001 0.000 0.226 105 N C -0.831 174.545 175.510 -0.223 0.000 1.256 105 N CA 0.240 53.135 53.050 -0.258 0.000 0.890 105 N CB 1.558 39.929 38.487 -0.193 0.000 1.116 105 N HN 0.419 nan 8.380 nan 0.000 0.517 106 S N -0.291 115.434 115.700 0.042 0.000 2.587 106 S HA 0.226 4.695 4.470 -0.001 0.000 0.269 106 S C -0.039 174.541 174.600 -0.033 0.000 1.154 106 S CA -0.515 57.717 58.200 0.054 0.000 0.824 106 S CB 1.793 64.982 63.200 -0.018 0.000 1.118 106 S HN -0.025 nan 8.310 nan 0.000 0.462 107 K N 0.953 121.322 120.400 -0.052 0.000 2.361 107 K HA 0.109 4.428 4.320 -0.001 0.000 0.196 107 K C -0.550 176.013 176.600 -0.061 0.000 1.039 107 K CA 0.531 56.735 56.287 -0.139 0.000 1.001 107 K CB -0.158 32.367 32.500 0.041 0.000 0.795 107 K HN 0.633 nan 8.250 nan 0.000 0.495 108 D N 0.337 120.728 120.400 -0.015 0.000 2.253 108 D HA 0.000 4.640 4.640 -0.001 0.000 0.249 108 D C -0.598 175.720 176.300 0.030 0.000 1.049 108 D CA -0.379 53.636 54.000 0.025 0.000 0.929 108 D CB 0.541 41.367 40.800 0.042 0.000 1.176 108 D HN 0.001 nan 8.370 nan 0.000 0.437 109 Y N 1.232 121.499 120.300 -0.056 0.000 2.620 109 Y HA 0.031 4.580 4.550 -0.001 0.000 0.330 109 Y C 0.041 175.924 175.900 -0.028 0.000 1.186 109 Y CA 0.452 58.520 58.100 -0.053 0.000 1.467 109 Y CB 0.493 38.929 38.460 -0.039 0.000 1.262 109 Y HN 0.136 nan 8.280 nan 0.000 0.550 110 D N 5.467 125.635 120.400 -0.387 0.000 2.440 110 D HA 0.136 4.775 4.640 -0.001 0.000 0.252 110 D C 0.315 176.375 176.300 -0.401 0.000 1.180 110 D CA -0.672 53.175 54.000 -0.254 0.000 0.894 110 D CB 0.798 41.511 40.800 -0.145 0.000 1.111 110 D HN 0.694 nan 8.370 nan 0.000 0.544 111 K N 0.954 121.192 120.400 -0.271 0.000 2.209 111 K HA -0.148 4.171 4.320 -0.001 0.000 0.204 111 K C 1.289 177.831 176.600 -0.097 0.000 1.048 111 K CA 1.541 57.727 56.287 -0.168 0.000 0.940 111 K CB -0.448 32.085 32.500 0.054 0.000 0.729 111 K HN 0.344 nan 8.250 nan 0.000 0.451 112 T N -1.941 112.568 114.554 -0.074 0.000 3.160 112 T HA 0.006 4.356 4.350 -0.001 0.000 0.257 112 T C 1.943 176.610 174.700 -0.055 0.000 1.147 112 T CA 0.816 62.889 62.100 -0.045 0.000 1.064 112 T CB 0.213 69.061 68.868 -0.034 0.000 0.949 112 T HN 0.267 nan 8.240 nan 0.000 0.526 113 S N 1.321 116.972 115.700 -0.082 0.000 2.345 113 S HA -0.100 4.370 4.470 -0.001 0.000 0.219 113 S C 1.222 175.798 174.600 -0.040 0.000 1.031 113 S CA 1.134 59.300 58.200 -0.056 0.000 0.984 113 S CB -0.586 62.606 63.200 -0.014 0.000 0.874 113 S HN 0.683 nan 8.310 nan 0.000 0.451 114 Q N 0.982 120.762 119.800 -0.033 0.000 2.475 114 Q HA -0.152 4.187 4.340 -0.001 0.000 0.280 114 Q C -0.284 175.730 176.000 0.023 0.000 1.234 114 Q CA 0.979 56.786 55.803 0.008 0.000 0.873 114 Q CB -2.525 26.224 28.738 0.019 0.000 1.256 114 Q HN 0.687 nan 8.270 nan 0.000 0.475 115 T N -2.614 111.964 114.554 0.039 0.000 2.912 115 T HA 0.661 5.011 4.350 -0.001 0.000 0.299 115 T C -0.673 174.109 174.700 0.138 0.000 1.052 115 T CA -0.158 61.970 62.100 0.046 0.000 0.996 115 T CB 2.349 71.168 68.868 -0.082 0.000 1.070 115 T HN 0.488 nan 8.240 nan 0.000 0.465 116 V N 1.922 121.906 119.914 0.117 0.000 2.628 116 V HA 1.019 5.139 4.120 -0.001 0.000 0.306 116 V C -0.404 175.780 176.094 0.151 0.000 1.045 116 V CA -0.337 62.064 62.300 0.167 0.000 0.905 116 V CB 0.889 32.790 31.823 0.130 0.000 0.997 116 V HN 1.507 nan 8.190 nan 0.000 0.436 117 A N 4.284 127.230 122.820 0.211 0.000 2.515 117 A HA 0.899 5.219 4.320 -0.001 0.000 0.296 117 A C -1.153 176.519 177.584 0.148 0.000 1.094 117 A CA -0.667 51.466 52.037 0.160 0.000 0.718 117 A CB 2.249 21.330 19.000 0.134 0.000 1.307 117 A HN 1.432 nan 8.150 nan 0.000 0.408 118 V N 2.152 122.144 119.914 0.129 0.000 2.409 118 V HA 0.409 4.529 4.120 -0.001 0.000 0.291 118 V C -0.148 175.843 176.094 -0.172 0.000 1.020 118 V CA -0.409 61.893 62.300 0.004 0.000 0.848 118 V CB 1.230 33.120 31.823 0.112 0.000 0.990 118 V HN 1.016 nan 8.190 nan 0.000 0.430 119 E N 4.083 124.100 120.200 -0.305 0.000 2.214 119 E HA 0.648 4.997 4.350 -0.001 0.000 0.274 119 E C -1.563 174.573 176.600 -0.774 0.000 0.977 119 E CA -0.693 55.517 56.400 -0.316 0.000 0.827 119 E CB 1.662 31.317 29.700 -0.074 0.000 1.130 119 E HN 0.427 nan 8.360 nan 0.000 0.394 120 F N 1.629 121.522 119.950 -0.095 0.000 2.443 120 F HA 0.222 4.749 4.527 -0.001 0.000 0.369 120 F C -0.340 175.571 175.800 0.184 0.000 1.090 120 F CA -0.911 57.010 58.000 -0.132 0.000 1.129 120 F CB 1.220 40.123 39.000 -0.161 0.000 1.367 120 F HN 0.441 nan 8.300 nan 0.000 0.465 121 D N 1.777 122.286 120.400 0.181 0.000 2.329 121 D HA 0.160 4.799 4.640 -0.001 0.000 0.232 121 D C 0.843 177.323 176.300 0.299 0.000 1.088 121 D CA -0.133 53.960 54.000 0.155 0.000 0.835 121 D CB 1.598 42.280 40.800 -0.196 0.000 1.078 121 D HN 0.533 nan 8.370 nan 0.000 0.495 122 T N 0.930 115.709 114.554 0.374 0.000 3.105 122 T HA 0.245 4.595 4.350 -0.001 0.000 0.253 122 T C 0.207 175.100 174.700 0.322 0.000 1.047 122 T CA -0.478 61.806 62.100 0.307 0.000 0.944 122 T CB -0.328 68.722 68.868 0.302 0.000 1.016 122 T HN 0.232 nan 8.240 nan 0.000 0.544 123 F N 1.926 121.986 119.950 0.185 0.000 2.573 123 F HA 0.512 5.039 4.527 -0.001 0.000 0.316 123 F C -1.377 174.545 175.800 0.203 0.000 1.148 123 F CA -2.103 55.998 58.000 0.169 0.000 0.940 123 F CB 1.440 40.517 39.000 0.128 0.000 1.214 123 F HN 0.115 nan 8.300 nan 0.000 0.448 124 Y N 5.717 125.682 120.300 -0.557 0.000 2.436 124 Y HA 0.359 4.908 4.550 -0.001 0.000 0.336 124 Y C -0.921 174.704 175.900 -0.458 0.000 1.049 124 Y CA -0.672 57.212 58.100 -0.360 0.000 1.294 124 Y CB 0.227 38.488 38.460 -0.331 0.000 1.179 124 Y HN 0.554 nan 8.280 nan 0.000 0.520 125 N N 4.029 122.325 118.700 -0.675 0.000 2.469 125 N HA 0.154 4.894 4.740 -0.001 0.000 0.253 125 N C 0.879 175.635 175.510 -1.258 0.000 0.970 125 N CA 0.010 52.532 53.050 -0.880 0.000 0.940 125 N CB 1.362 39.172 38.487 -1.129 0.000 1.128 125 N HN 0.714 nan 8.380 nan 0.000 0.503 126 T N -0.555 113.294 114.554 -1.175 0.000 2.653 126 T HA -0.323 4.027 4.350 -0.001 0.000 0.268 126 T C 2.005 176.397 174.700 -0.513 0.000 1.035 126 T CA 1.329 62.890 62.100 -0.897 0.000 1.154 126 T CB -0.456 68.140 68.868 -0.453 0.000 0.862 126 T HN 0.480 nan 8.240 nan 0.000 0.441 127 A N 1.230 123.755 122.820 -0.491 0.000 1.958 127 A HA -0.073 4.246 4.320 -0.001 0.000 0.221 127 A C 2.046 179.601 177.584 -0.048 0.000 1.178 127 A CA 1.974 53.862 52.037 -0.248 0.000 0.642 127 A CB -1.030 17.855 19.000 -0.191 0.000 0.816 127 A HN 1.056 nan 8.150 nan 0.000 0.453 128 W N -3.038 118.211 121.300 -0.084 0.000 1.952 128 W HA 0.429 5.089 4.660 -0.001 0.000 0.236 128 W C -0.699 175.816 176.519 -0.007 0.000 0.880 128 W CA -0.405 56.914 57.345 -0.044 0.000 1.095 128 W CB 0.083 29.506 29.460 -0.063 0.000 0.933 128 W HN -0.142 nan 8.180 nan 0.000 0.553 129 D N 2.771 123.102 120.400 -0.115 0.000 2.344 129 D HA 0.191 4.830 4.640 -0.001 0.000 0.244 129 D C -2.208 174.184 176.300 0.154 0.000 1.134 129 D CA -1.411 52.653 54.000 0.107 0.000 0.930 129 D CB 0.755 41.634 40.800 0.131 0.000 1.175 129 D HN -0.294 nan 8.370 nan 0.000 0.437 130 P HA -0.037 nan 4.420 nan 0.000 0.260 130 P C 0.822 178.098 177.300 -0.040 0.000 1.185 130 P CA 0.184 63.241 63.100 -0.073 0.000 0.763 130 P CB 0.428 31.990 31.700 -0.231 0.000 0.776 131 S N 3.305 119.007 115.700 0.002 0.000 2.402 131 S HA -0.267 4.202 4.470 -0.001 0.000 0.233 131 S C 1.571 176.028 174.600 -0.238 0.000 1.030 131 S CA 1.571 59.761 58.200 -0.018 0.000 1.003 131 S CB -1.212 61.996 63.200 0.013 0.000 0.813 131 S HN 0.552 nan 8.310 nan 0.000 0.477 132 N N 2.503 121.072 118.700 -0.219 0.000 2.417 132 N HA -0.002 4.737 4.740 -0.001 0.000 0.187 132 N C 1.469 176.743 175.510 -0.394 0.000 1.027 132 N CA 1.425 54.335 53.050 -0.234 0.000 0.891 132 N CB -1.478 36.922 38.487 -0.146 0.000 0.956 132 N HN 0.873 nan 8.380 nan 0.000 0.442 133 G N -1.190 107.172 108.800 -0.730 0.000 2.179 133 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.260 133 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.260 133 G C -0.577 174.081 174.900 -0.403 0.000 0.977 133 G CA 0.358 44.837 45.100 -1.035 0.000 0.641 133 G HN 0.516 nan 8.290 nan 0.000 0.533 134 D N 0.281 120.566 120.400 -0.192 0.000 2.329 134 D HA 0.441 5.080 4.640 -0.001 0.000 0.246 134 D C 1.224 177.643 176.300 0.198 0.000 1.111 134 D CA -0.314 53.681 54.000 -0.009 0.000 0.941 134 D CB 0.548 41.363 40.800 0.024 0.000 1.169 134 D HN 0.374 nan 8.370 nan 0.000 0.441 135 R N 1.060 121.678 120.500 0.197 0.000 2.679 135 R HA 0.290 4.630 4.340 -0.001 0.000 0.269 135 R C 0.212 176.820 176.300 0.513 0.000 1.076 135 R CA -0.142 56.142 56.100 0.306 0.000 1.160 135 R CB 0.500 30.831 30.300 0.052 0.000 1.054 135 R HN 0.637 nan 8.270 nan 0.000 0.507 136 H N -0.751 118.623 119.070 0.507 0.000 3.037 136 H HA 0.303 4.858 4.556 -0.001 0.000 0.336 136 H C -1.117 174.382 175.328 0.286 0.000 1.323 136 H CA -0.909 55.381 56.048 0.403 0.000 1.159 136 H CB 0.621 30.508 29.762 0.208 0.000 1.882 136 H HN 0.366 nan 8.280 nan 0.000 0.535 137 I N 1.115 121.765 120.570 0.134 0.000 2.353 137 I HA 0.550 4.720 4.170 -0.001 0.000 0.293 137 I C 0.750 176.838 176.117 -0.049 0.000 0.992 137 I CA -0.032 61.139 61.300 -0.217 0.000 1.268 137 I CB 1.687 39.526 38.000 -0.268 0.000 1.387 137 I HN 0.763 nan 8.210 nan 0.000 0.478 138 G N 6.102 114.835 108.800 -0.113 0.000 2.619 138 G HA2 0.748 4.708 3.960 -0.001 0.000 0.296 138 G HA3 0.748 4.708 3.960 -0.001 0.000 0.296 138 G C -1.180 173.695 174.900 -0.041 0.000 1.334 138 G CA -0.554 44.555 45.100 0.016 0.000 0.934 138 G HN 0.435 nan 8.290 nan 0.000 0.476 139 I N 1.357 121.933 120.570 0.011 0.000 2.339 139 I HA 0.270 4.439 4.170 -0.001 0.000 0.290 139 I C -1.070 175.069 176.117 0.037 0.000 0.994 139 I CA -0.706 60.615 61.300 0.034 0.000 1.191 139 I CB 1.881 39.912 38.000 0.050 0.000 1.343 139 I HN 0.203 nan 8.210 nan 0.000 0.458 140 D N 6.368 126.801 120.400 0.055 0.000 2.344 140 D HA 0.339 4.978 4.640 -0.001 0.000 0.239 140 D C -0.601 175.727 176.300 0.046 0.000 1.064 140 D CA -0.125 53.869 54.000 -0.010 0.000 0.829 140 D CB 2.429 43.226 40.800 -0.005 0.000 1.129 140 D HN 0.207 nan 8.370 nan 0.000 0.506 141 V N 1.370 121.282 119.914 -0.003 0.000 2.407 141 V HA 0.379 4.499 4.120 -0.001 0.000 0.291 141 V C 0.138 176.218 176.094 -0.023 0.000 1.018 141 V CA -0.582 61.759 62.300 0.068 0.000 0.842 141 V CB 0.606 32.501 31.823 0.120 0.000 0.996 141 V HN 0.752 nan 8.190 nan 0.000 0.426 142 N N 3.051 121.741 118.700 -0.017 0.000 2.708 142 N HA -0.198 4.541 4.740 -0.001 0.000 0.251 142 N C 0.030 175.312 175.510 -0.381 0.000 1.123 142 N CA 1.189 54.137 53.050 -0.169 0.000 0.739 142 N CB -0.853 37.283 38.487 -0.585 0.000 1.113 142 N HN 1.078 nan 8.380 nan 0.000 0.561 143 S N -1.197 114.028 115.700 -0.792 0.000 2.547 143 S HA 0.497 4.967 4.470 -0.001 0.000 0.270 143 S C 0.006 173.814 174.600 -1.320 0.000 1.150 143 S CA -0.818 56.927 58.200 -0.759 0.000 0.850 143 S CB 1.439 64.436 63.200 -0.338 0.000 1.118 143 S HN 0.119 nan 8.310 nan 0.000 0.461 144 I N 2.476 122.491 120.570 -0.925 0.000 3.251 144 I HA 0.310 4.480 4.170 -0.001 0.000 0.277 144 I C 0.458 176.226 176.117 -0.583 0.000 1.268 144 I CA 0.733 61.552 61.300 -0.802 0.000 1.449 144 I CB -0.296 37.150 38.000 -0.923 0.000 1.083 144 I HN 0.506 nan 8.210 nan 0.000 0.464 145 K N 1.458 121.611 120.400 -0.412 0.000 2.292 145 K HA 0.221 4.540 4.320 -0.001 0.000 0.290 145 K C 0.303 176.850 176.600 -0.087 0.000 1.083 145 K CA -0.152 56.066 56.287 -0.115 0.000 0.918 145 K CB 0.394 32.883 32.500 -0.019 0.000 1.089 145 K HN 0.084 nan 8.250 nan 0.000 0.473 146 S N 3.025 118.723 115.700 -0.004 0.000 2.552 146 S HA -0.025 4.444 4.470 -0.001 0.000 0.289 146 S C 1.823 176.431 174.600 0.013 0.000 1.304 146 S CA -0.384 57.821 58.200 0.009 0.000 1.063 146 S CB 0.219 63.466 63.200 0.079 0.000 0.848 146 S HN 0.641 nan 8.310 nan 0.000 0.499 147 I N -0.322 120.252 120.570 0.008 0.000 2.614 147 I HA 0.079 4.249 4.170 -0.001 0.000 0.258 147 I C 0.545 176.675 176.117 0.021 0.000 1.189 147 I CA 0.934 62.243 61.300 0.015 0.000 1.462 147 I CB -0.055 37.958 38.000 0.021 0.000 1.092 147 I HN 0.376 nan 8.210 nan 0.000 0.442 148 N N -0.516 118.202 118.700 0.029 0.000 2.504 148 N HA 0.440 5.179 4.740 -0.001 0.000 0.268 148 N C -1.400 174.137 175.510 0.044 0.000 1.184 148 N CA -0.234 52.834 53.050 0.030 0.000 0.875 148 N CB 2.428 40.931 38.487 0.027 0.000 1.630 148 N HN 0.063 nan 8.380 nan 0.000 0.486 149 T N 0.698 115.280 114.554 0.047 0.000 2.843 149 T HA 0.658 5.007 4.350 -0.001 0.000 0.302 149 T C -1.682 173.064 174.700 0.077 0.000 1.232 149 T CA -0.416 61.733 62.100 0.081 0.000 1.009 149 T CB 1.447 70.347 68.868 0.053 0.000 1.254 149 T HN 0.543 nan 8.240 nan 0.000 0.504 150 K N 1.242 121.716 120.400 0.125 0.000 2.581 150 K HA 0.592 4.911 4.320 -0.001 0.000 0.249 150 K C -0.780 175.945 176.600 0.208 0.000 0.966 150 K CA -0.365 55.997 56.287 0.125 0.000 0.811 150 K CB 1.489 34.049 32.500 0.099 0.000 1.223 150 K HN 0.499 nan 8.250 nan 0.000 0.438 151 S N 2.924 118.737 115.700 0.189 0.000 2.568 151 S HA 0.319 4.788 4.470 -0.001 0.000 0.282 151 S C -0.960 173.843 174.600 0.338 0.000 1.338 151 S CA -0.069 58.281 58.200 0.250 0.000 1.045 151 S CB 0.008 63.297 63.200 0.147 0.000 0.873 151 S HN 0.611 nan 8.310 nan 0.000 0.516 152 W N 1.746 123.144 121.300 0.163 0.000 3.097 152 W HA 0.633 5.292 4.660 -0.001 0.000 0.335 152 W C -1.242 175.387 176.519 0.183 0.000 1.114 152 W CA -1.133 56.324 57.345 0.186 0.000 1.231 152 W CB 0.546 30.144 29.460 0.231 0.000 1.388 152 W HN 0.656 nan 8.180 nan 0.000 0.485 153 A N 6.591 129.447 122.820 0.061 0.000 2.269 153 A HA 0.525 4.844 4.320 -0.001 0.000 0.302 153 A C -0.928 176.406 177.584 -0.416 0.000 1.266 153 A CA -0.727 51.203 52.037 -0.179 0.000 0.894 153 A CB 0.325 19.296 19.000 -0.050 0.000 1.147 153 A HN 1.000 nan 8.150 nan 0.000 0.537 154 L N 2.538 123.317 121.223 -0.739 0.000 2.499 154 L HA 0.123 4.463 4.340 -0.001 0.000 0.273 154 L C 0.242 176.905 176.870 -0.345 0.000 1.195 154 L CA 1.102 55.561 54.840 -0.636 0.000 0.882 154 L CB 0.222 41.913 42.059 -0.613 0.000 1.133 154 L HN 0.708 nan 8.230 nan 0.000 0.483 155 Q N 4.140 123.728 119.800 -0.353 0.000 2.431 155 Q HA 0.228 4.567 4.340 -0.001 0.000 0.249 155 Q C -0.578 175.283 176.000 -0.231 0.000 1.025 155 Q CA -0.659 54.874 55.803 -0.450 0.000 0.835 155 Q CB 0.784 28.985 28.738 -0.896 0.000 1.207 155 Q HN 0.671 nan 8.270 nan 0.000 0.490 156 N N 1.003 119.602 118.700 -0.169 0.000 2.412 156 N HA 0.002 4.741 4.740 -0.001 0.000 0.258 156 N C 1.011 176.478 175.510 -0.073 0.000 1.236 156 N CA 1.888 54.882 53.050 -0.092 0.000 0.882 156 N CB 0.504 38.930 38.487 -0.102 0.000 1.066 156 N HN 0.821 nan 8.380 nan 0.000 0.465 157 G N 1.910 110.690 108.800 -0.032 0.000 2.184 157 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.264 157 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.264 157 G C 0.214 175.093 174.900 -0.036 0.000 0.975 157 G CA 0.943 46.026 45.100 -0.028 0.000 0.642 157 G HN 0.793 nan 8.290 nan 0.000 0.536 158 K N 0.974 121.346 120.400 -0.046 0.000 2.098 158 K HA 0.543 4.863 4.320 -0.001 0.000 0.258 158 K C 0.211 176.821 176.600 0.017 0.000 0.973 158 K CA -0.680 55.589 56.287 -0.031 0.000 0.898 158 K CB 0.702 33.135 32.500 -0.113 0.000 1.057 158 K HN 0.262 nan 8.250 nan 0.000 0.447 159 E N 1.475 121.681 120.200 0.010 0.000 2.299 159 E HA 0.177 4.527 4.350 -0.001 0.000 0.272 159 E C -0.868 175.709 176.600 -0.039 0.000 1.043 159 E CA -0.415 55.957 56.400 -0.046 0.000 0.895 159 E CB 1.182 30.867 29.700 -0.025 0.000 1.011 159 E HN 0.545 nan 8.360 nan 0.000 0.432 160 A N 4.234 126.850 122.820 -0.339 0.000 2.305 160 A HA 0.374 4.694 4.320 -0.001 0.000 0.322 160 A C -0.515 176.861 177.584 -0.347 0.000 1.187 160 A CA -0.793 50.929 52.037 -0.525 0.000 0.825 160 A CB 0.509 18.900 19.000 -1.015 0.000 1.164 160 A HN 0.701 nan 8.150 nan 0.000 0.498 161 N N 0.543 119.096 118.700 -0.245 0.000 2.444 161 N HA 0.458 5.197 4.740 -0.001 0.000 0.262 161 N C -0.700 174.660 175.510 -0.250 0.000 0.974 161 N CA -0.464 52.476 53.050 -0.184 0.000 0.933 161 N CB 2.273 40.689 38.487 -0.118 0.000 1.137 161 N HN 0.555 nan 8.380 nan 0.000 0.498 162 V N 1.791 121.458 119.914 -0.411 0.000 2.667 162 V HA 0.699 4.819 4.120 -0.001 0.000 0.308 162 V C -0.851 174.923 176.094 -0.533 0.000 1.048 162 V CA -0.475 61.527 62.300 -0.497 0.000 0.928 162 V CB 1.680 33.155 31.823 -0.580 0.000 1.004 162 V HN 0.297 nan 8.190 nan 0.000 0.444 163 V N 6.967 126.696 119.914 -0.307 0.000 2.444 163 V HA 0.539 4.658 4.120 -0.001 0.000 0.294 163 V C -0.172 175.839 176.094 -0.138 0.000 1.022 163 V CA -0.367 61.804 62.300 -0.216 0.000 0.850 163 V CB 1.460 33.204 31.823 -0.133 0.000 0.992 163 V HN 0.823 nan 8.190 nan 0.000 0.426 164 I N 3.941 124.446 120.570 -0.107 0.000 2.404 164 I HA 0.819 4.989 4.170 -0.001 0.000 0.293 164 I C 0.186 176.303 176.117 0.001 0.000 0.992 164 I CA -0.421 60.877 61.300 -0.003 0.000 1.149 164 I CB 1.890 39.923 38.000 0.055 0.000 1.315 164 I HN 0.728 nan 8.210 nan 0.000 0.446 165 A N 6.250 129.053 122.820 -0.027 0.000 2.449 165 A HA 0.737 5.056 4.320 -0.001 0.000 0.302 165 A C -1.634 175.843 177.584 -0.179 0.000 1.048 165 A CA -0.383 51.590 52.037 -0.106 0.000 0.708 165 A CB 1.450 20.391 19.000 -0.098 0.000 1.274 165 A HN 0.560 nan 8.150 nan 0.000 0.410 166 F N 2.626 122.218 119.950 -0.597 0.000 2.477 166 F HA 0.573 5.100 4.527 -0.001 0.000 0.335 166 F C -0.370 175.206 175.800 -0.373 0.000 1.130 166 F CA -0.705 56.934 58.000 -0.601 0.000 0.948 166 F CB 1.600 39.890 39.000 -1.183 0.000 1.154 166 F HN 0.562 nan 8.300 nan 0.000 0.439 167 N N 4.513 122.671 118.700 -0.904 0.000 2.437 167 N HA 0.402 5.141 4.740 -0.001 0.000 0.259 167 N C 0.447 175.471 175.510 -0.810 0.000 0.983 167 N CA 0.187 52.872 53.050 -0.608 0.000 0.937 167 N CB 1.777 40.032 38.487 -0.387 0.000 1.122 167 N HN 0.734 nan 8.380 nan 0.000 0.499 168 A N 3.647 126.227 122.820 -0.401 0.000 2.019 168 A HA -0.014 4.305 4.320 -0.001 0.000 0.219 168 A C 1.966 179.476 177.584 -0.122 0.000 1.164 168 A CA 1.684 53.643 52.037 -0.130 0.000 0.644 168 A CB -0.747 18.313 19.000 0.100 0.000 0.805 168 A HN 0.744 nan 8.150 nan 0.000 0.449 169 A N -0.490 122.245 122.820 -0.142 0.000 1.969 169 A HA -0.032 4.288 4.320 -0.001 0.000 0.218 169 A C 2.202 179.715 177.584 -0.118 0.000 1.169 169 A CA 2.244 54.221 52.037 -0.100 0.000 0.635 169 A CB -0.737 18.210 19.000 -0.089 0.000 0.810 169 A HN 0.775 nan 8.150 nan 0.000 0.445 170 T N -5.266 109.175 114.554 -0.188 0.000 3.010 170 T HA 0.194 4.543 4.350 -0.001 0.000 0.257 170 T C 0.437 175.033 174.700 -0.174 0.000 1.020 170 T CA 0.455 62.459 62.100 -0.159 0.000 0.938 170 T CB -0.519 68.254 68.868 -0.158 0.000 1.049 170 T HN 0.508 nan 8.240 nan 0.000 0.522 171 N N 0.387 118.918 118.700 -0.281 0.000 2.708 171 N HA -0.124 4.615 4.740 -0.001 0.000 0.249 171 N C -0.760 174.588 175.510 -0.270 0.000 1.097 171 N CA 0.240 53.124 53.050 -0.276 0.000 0.710 171 N CB -1.362 37.145 38.487 0.034 0.000 1.032 171 N HN 0.356 nan 8.380 nan 0.000 0.551 172 V N 1.263 120.940 119.914 -0.394 0.000 2.461 172 V HA 0.242 4.362 4.120 -0.001 0.000 0.275 172 V C 0.540 176.490 176.094 -0.240 0.000 1.047 172 V CA -0.292 61.872 62.300 -0.227 0.000 0.955 172 V CB 1.563 33.279 31.823 -0.178 0.000 0.988 172 V HN 0.184 nan 8.190 nan 0.000 0.471 173 L N 5.276 126.498 121.223 -0.001 0.000 2.265 173 L HA 0.508 4.847 4.340 -0.001 0.000 0.289 173 L C -0.096 176.792 176.870 0.031 0.000 1.033 173 L CA 0.035 54.941 54.840 0.110 0.000 0.814 173 L CB 1.497 43.686 42.059 0.216 0.000 1.203 173 L HN 0.683 nan 8.230 nan 0.000 0.423 174 T N 3.598 118.151 114.554 -0.002 0.000 2.823 174 T HA 0.564 4.913 4.350 -0.001 0.000 0.279 174 T C -0.521 174.184 174.700 0.007 0.000 0.998 174 T CA -0.390 61.703 62.100 -0.012 0.000 0.994 174 T CB 2.120 70.962 68.868 -0.044 0.000 0.960 174 T HN 0.245 nan 8.240 nan 0.000 0.448 175 V N 2.182 122.101 119.914 0.010 0.000 2.588 175 V HA 0.734 4.853 4.120 -0.001 0.000 0.304 175 V C -0.280 175.814 176.094 0.000 0.000 1.042 175 V CA -0.747 61.565 62.300 0.019 0.000 0.877 175 V CB 1.978 33.819 31.823 0.029 0.000 0.996 175 V HN 0.881 nan 8.190 nan 0.000 0.425 176 S N 4.755 120.444 115.700 -0.019 0.000 2.594 176 S HA 0.817 5.286 4.470 -0.001 0.000 0.296 176 S C -1.246 173.321 174.600 -0.055 0.000 1.124 176 S CA -0.521 57.659 58.200 -0.033 0.000 1.011 176 S CB 1.274 64.444 63.200 -0.049 0.000 1.016 176 S HN 0.854 nan 8.310 nan 0.000 0.485 177 L N 4.061 125.254 121.223 -0.049 0.000 2.386 177 L HA 0.961 5.300 4.340 -0.001 0.000 0.271 177 L C -0.519 176.271 176.870 -0.133 0.000 0.993 177 L CA -0.184 54.583 54.840 -0.122 0.000 0.819 177 L CB 1.551 43.532 42.059 -0.129 0.000 1.294 177 L HN 0.669 nan 8.230 nan 0.000 0.414 178 T N 0.696 115.143 114.554 -0.179 0.000 2.861 178 T HA 0.626 4.975 4.350 -0.001 0.000 0.287 178 T C -0.909 173.694 174.700 -0.163 0.000 1.003 178 T CA -0.359 61.674 62.100 -0.111 0.000 0.977 178 T CB 0.852 69.692 68.868 -0.046 0.000 0.996 178 T HN 0.436 nan 8.240 nan 0.000 0.448 179 Y N 3.430 123.750 120.300 0.033 0.000 2.326 179 Y HA 0.438 4.987 4.550 -0.001 0.000 0.337 179 Y C -1.828 174.073 175.900 0.002 0.000 1.023 179 Y CA -2.462 55.647 58.100 0.014 0.000 1.143 179 Y CB 1.061 39.547 38.460 0.044 0.000 1.183 179 Y HN 0.524 nan 8.280 nan 0.000 0.485 180 P HA 0.014 nan 4.420 nan 0.000 0.266 180 P C -0.528 176.814 177.300 0.071 0.000 1.215 180 P CA 0.385 63.536 63.100 0.085 0.000 0.763 180 P CB 0.590 32.323 31.700 0.055 0.000 0.806 181 N N 0.000 118.732 118.700 0.053 0.000 1.763 181 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 181 N CA 0.000 53.070 53.050 0.033 0.000 0.885 181 N CB 0.000 38.495 38.487 0.014 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667