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 1t3q_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKFPAFSYRA PASLQEVIQV LADDPDARII AGGQSLLPLL AFRLVYPSCL DATA SEQUENCE VDLRNVSELF EISQSAGILS VGAMVTHFRN KTDPTVAKCV PILPKVLAHV DATA SEQUENCE AHQAVRNRGT LGGSLAHADA GAEMPFLMAT LGATMYIASS AGVRSVSATD DATA SEQUENCE FMKGHYFTDL EAGEVLVRVE IPIPALHWEF DEYARRKGDY ALVMAAAGLS DATA SEQUENCE MQGGRCVAAR IALGAVEERA HQAIRANDFL VGKVIDESTA ATAAELATEG DATA SEQUENCE LEPRSDIHGS RDLRLSLAKA ITQRVILKAA QGAMY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.265 176.300 -0.058 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 K N 1.047 121.410 120.400 -0.061 0.000 2.144 2 K HA 0.470 4.791 4.320 0.000 0.000 0.270 2 K C -0.500 176.098 176.600 -0.003 0.000 1.005 2 K CA -0.148 56.040 56.287 -0.164 0.000 0.932 2 K CB 0.453 32.878 32.500 -0.126 0.000 1.021 2 K HN 0.233 nan 8.250 nan 0.000 0.462 3 F N 3.482 123.443 119.950 0.019 0.000 2.545 3 F HA 0.055 4.582 4.527 0.000 0.000 0.348 3 F C -0.946 174.892 175.800 0.063 0.000 1.163 3 F CA -1.545 56.497 58.000 0.069 0.000 1.331 3 F CB -0.002 39.118 39.000 0.200 0.000 1.138 3 F HN 0.315 nan 8.300 nan 0.000 0.602 4 P HA 0.174 nan 4.420 nan 0.000 0.274 4 P C -1.024 176.404 177.300 0.213 0.000 1.256 4 P CA -0.495 62.736 63.100 0.219 0.000 0.795 4 P CB 0.651 32.459 31.700 0.180 0.000 1.038 5 A N 1.012 123.904 122.820 0.120 0.000 2.407 5 A HA 0.601 4.921 4.320 0.000 0.000 0.248 5 A C -0.208 177.437 177.584 0.102 0.000 1.082 5 A CA 0.107 52.124 52.037 -0.034 0.000 0.785 5 A CB -0.731 18.264 19.000 -0.008 0.000 1.020 5 A HN 0.561 nan 8.150 nan 0.000 0.489 6 F N -0.838 119.166 119.950 0.089 0.000 2.744 6 F HA 0.623 5.151 4.527 0.000 0.000 0.311 6 F C -0.077 175.777 175.800 0.091 0.000 1.144 6 F CA -0.616 57.434 58.000 0.083 0.000 0.938 6 F CB 0.428 39.471 39.000 0.072 0.000 1.292 6 F HN 0.653 nan 8.300 nan 0.000 0.444 7 S N 0.502 116.420 115.700 0.364 0.000 2.707 7 S HA 0.770 5.240 4.470 0.000 0.000 0.276 7 S C -1.457 173.406 174.600 0.438 0.000 1.179 7 S CA -0.529 57.840 58.200 0.281 0.000 0.992 7 S CB 1.983 65.286 63.200 0.171 0.000 1.030 7 S HN 1.110 nan 8.310 nan 0.000 0.554 8 Y N -0.202 120.203 120.300 0.174 0.000 2.504 8 Y HA 0.648 5.199 4.550 0.000 0.000 0.344 8 Y C -0.846 175.105 175.900 0.084 0.000 1.023 8 Y CA -0.824 57.367 58.100 0.152 0.000 1.020 8 Y CB 1.501 40.065 38.460 0.174 0.000 1.282 8 Y HN 0.781 nan 8.280 nan 0.000 0.454 9 R N 3.632 123.773 120.500 -0.599 0.000 2.626 9 R HA 0.788 5.128 4.340 0.000 0.000 0.274 9 R C -1.686 174.201 176.300 -0.688 0.000 1.031 9 R CA -0.977 54.846 56.100 -0.463 0.000 0.898 9 R CB 2.121 32.304 30.300 -0.195 0.000 1.222 9 R HN 0.746 nan 8.270 nan 0.000 0.455 10 A N 3.329 125.910 122.820 -0.398 0.000 3.216 10 A HA 0.366 4.686 4.320 0.000 0.000 0.321 10 A C -2.269 175.257 177.584 -0.096 0.000 1.042 10 A CA -1.350 50.541 52.037 -0.244 0.000 0.838 10 A CB 0.356 19.289 19.000 -0.111 0.000 1.136 10 A HN 0.323 nan 8.150 nan 0.000 0.483 11 P HA 0.127 nan 4.420 nan 0.000 0.267 11 P C 0.820 178.109 177.300 -0.017 0.000 1.200 11 P CA 0.407 63.482 63.100 -0.042 0.000 0.772 11 P CB 1.174 32.849 31.700 -0.042 0.000 0.855 12 A N 2.106 124.921 122.820 -0.009 0.000 2.208 12 A HA 0.124 4.445 4.320 0.000 0.000 0.209 12 A C 0.980 178.567 177.584 0.005 0.000 1.161 12 A CA 0.798 52.834 52.037 -0.002 0.000 0.782 12 A CB -0.505 18.492 19.000 -0.005 0.000 0.816 12 A HN 0.693 nan 8.150 nan 0.000 0.477 13 S N -2.108 113.594 115.700 0.003 0.000 2.569 13 S HA 0.506 4.976 4.470 0.000 0.000 0.280 13 S C 0.365 174.969 174.600 0.007 0.000 1.111 13 S CA -0.394 57.810 58.200 0.007 0.000 0.887 13 S CB 1.136 64.338 63.200 0.003 0.000 1.095 13 S HN 0.328 nan 8.310 nan 0.000 0.476 14 L N 1.672 122.902 121.223 0.012 0.000 2.017 14 L HA -0.057 4.283 4.340 0.000 0.000 0.208 14 L C 2.773 179.645 176.870 0.004 0.000 1.073 14 L CA 2.310 57.155 54.840 0.010 0.000 0.745 14 L CB -1.002 41.065 42.059 0.012 0.000 0.894 14 L HN 1.010 nan 8.230 nan 0.000 0.432 15 Q N 0.108 119.911 119.800 0.005 0.000 2.112 15 Q HA -0.320 4.020 4.340 0.000 0.000 0.206 15 Q C 2.139 178.139 176.000 -0.000 0.000 0.987 15 Q CA 2.472 58.277 55.803 0.003 0.000 0.858 15 Q CB -0.310 28.430 28.738 0.003 0.000 0.905 15 Q HN 0.796 nan 8.270 nan 0.000 0.420 16 E N -0.656 119.542 120.200 -0.003 0.000 2.106 16 E HA -0.108 4.242 4.350 0.000 0.000 0.192 16 E C 2.130 178.722 176.600 -0.013 0.000 0.984 16 E CA 1.011 57.407 56.400 -0.008 0.000 0.806 16 E CB 0.171 29.865 29.700 -0.010 0.000 0.750 16 E HN 0.242 nan 8.360 nan 0.000 0.458 17 V N 1.288 121.194 119.914 -0.014 0.000 2.287 17 V HA -0.293 3.828 4.120 0.000 0.000 0.248 17 V C 2.332 178.417 176.094 -0.015 0.000 1.053 17 V CA 1.769 64.056 62.300 -0.022 0.000 1.027 17 V CB -0.388 31.424 31.823 -0.018 0.000 0.646 17 V HN 0.366 nan 8.190 nan 0.000 0.447 18 I N -0.457 120.109 120.570 -0.007 0.000 2.226 18 I HA -0.258 3.912 4.170 0.000 0.000 0.245 18 I C 2.725 178.841 176.117 -0.003 0.000 1.100 18 I CA 1.260 62.559 61.300 -0.002 0.000 1.374 18 I CB -0.423 37.579 38.000 0.004 0.000 1.057 18 I HN 0.340 nan 8.210 nan 0.000 0.413 19 Q N 0.274 120.072 119.800 -0.004 0.000 2.084 19 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 19 Q C 2.512 178.509 176.000 -0.005 0.000 0.978 19 Q CA 1.380 57.181 55.803 -0.003 0.000 0.844 19 Q CB -0.707 28.029 28.738 -0.003 0.000 0.898 19 Q HN 0.411 nan 8.270 nan 0.000 0.426 20 V N 1.385 121.293 119.914 -0.011 0.000 2.295 20 V HA -0.251 3.869 4.120 0.000 0.000 0.246 20 V C 2.480 178.568 176.094 -0.010 0.000 1.049 20 V CA 1.518 63.809 62.300 -0.014 0.000 1.024 20 V CB -0.737 31.070 31.823 -0.027 0.000 0.648 20 V HN 0.251 nan 8.190 nan 0.000 0.447 21 L N 0.082 121.297 121.223 -0.012 0.000 2.083 21 L HA -0.147 4.193 4.340 0.000 0.000 0.209 21 L C 2.746 179.615 176.870 -0.002 0.000 1.083 21 L CA 1.499 56.334 54.840 -0.009 0.000 0.752 21 L CB -0.838 41.215 42.059 -0.010 0.000 0.899 21 L HN 0.368 nan 8.230 nan 0.000 0.433 22 A N -0.040 122.779 122.820 -0.000 0.000 1.877 22 A HA -0.218 4.102 4.320 0.000 0.000 0.216 22 A C 1.914 179.500 177.584 0.004 0.000 1.186 22 A CA 1.942 53.981 52.037 0.003 0.000 0.620 22 A CB -0.480 18.522 19.000 0.004 0.000 0.822 22 A HN 0.336 nan 8.150 nan 0.000 0.443 23 D N -0.303 120.099 120.400 0.003 0.000 2.219 23 D HA -0.029 4.611 4.640 0.000 0.000 0.205 23 D C -0.045 176.260 176.300 0.008 0.000 0.970 23 D CA 1.125 55.128 54.000 0.005 0.000 0.851 23 D CB -0.018 40.785 40.800 0.005 0.000 0.943 23 D HN 0.396 nan 8.370 nan 0.000 0.488 24 D N -1.123 119.281 120.400 0.007 0.000 2.420 24 D HA 0.183 4.823 4.640 0.000 0.000 0.255 24 D C -2.077 174.229 176.300 0.010 0.000 1.185 24 D CA -2.198 51.809 54.000 0.011 0.000 0.904 24 D CB 1.852 42.661 40.800 0.015 0.000 1.102 24 D HN -0.214 nan 8.370 nan 0.000 0.534 25 P HA -0.041 nan 4.420 nan 0.000 0.219 25 P C 0.336 177.643 177.300 0.013 0.000 1.146 25 P CA 0.768 63.874 63.100 0.010 0.000 0.808 25 P CB 0.422 32.128 31.700 0.011 0.000 0.779 26 D N -1.250 119.162 120.400 0.020 0.000 2.340 26 D HA 0.122 4.763 4.640 0.000 0.000 0.220 26 D C 0.825 177.137 176.300 0.021 0.000 1.039 26 D CA 0.185 54.202 54.000 0.028 0.000 0.866 26 D CB -0.291 40.535 40.800 0.044 0.000 0.913 26 D HN 0.091 nan 8.370 nan 0.000 0.523 27 A N 0.890 123.715 122.820 0.009 0.000 2.371 27 A HA 0.531 4.851 4.320 0.000 0.000 0.257 27 A C 0.462 178.028 177.584 -0.030 0.000 1.089 27 A CA -0.209 51.823 52.037 -0.008 0.000 0.794 27 A CB 0.809 19.804 19.000 -0.009 0.000 1.029 27 A HN -0.119 nan 8.150 nan 0.000 0.488 28 R N 0.886 121.348 120.500 -0.063 0.000 2.744 28 R HA 0.482 4.822 4.340 0.000 0.000 0.279 28 R C -0.937 175.306 176.300 -0.096 0.000 0.977 28 R CA -0.680 55.373 56.100 -0.078 0.000 0.906 28 R CB 1.407 31.645 30.300 -0.102 0.000 1.197 28 R HN 0.736 nan 8.270 nan 0.000 0.463 29 I N 2.386 122.909 120.570 -0.078 0.000 2.638 29 I HA 0.297 4.467 4.170 0.000 0.000 0.286 29 I C 0.558 176.618 176.117 -0.095 0.000 1.088 29 I CA -0.140 61.114 61.300 -0.077 0.000 1.397 29 I CB 0.754 38.723 38.000 -0.052 0.000 1.414 29 I HN 0.371 nan 8.210 nan 0.000 0.566 30 I N 4.921 125.441 120.570 -0.083 0.000 2.499 30 I HA 0.532 4.702 4.170 0.000 0.000 0.288 30 I C -0.014 176.075 176.117 -0.047 0.000 1.048 30 I CA -0.159 61.093 61.300 -0.080 0.000 1.062 30 I CB 1.576 39.536 38.000 -0.067 0.000 1.238 30 I HN 0.770 nan 8.210 nan 0.000 0.426 31 A N 5.009 127.791 122.820 -0.063 0.000 3.110 31 A HA 0.502 4.822 4.320 0.000 0.000 0.206 31 A C 1.512 179.065 177.584 -0.051 0.000 2.150 31 A CA 0.605 52.604 52.037 -0.063 0.000 1.708 31 A CB -1.140 17.801 19.000 -0.099 0.000 1.207 31 A HN 0.748 nan 8.150 nan 0.000 0.367 32 G N -1.512 107.239 108.800 -0.082 0.000 2.650 32 G HA2 0.347 4.308 3.960 0.000 0.000 0.214 32 G HA3 0.347 4.308 3.960 0.000 0.000 0.214 32 G C 1.279 176.142 174.900 -0.061 0.000 1.136 32 G CA 0.981 46.039 45.100 -0.069 0.000 0.789 32 G HN 2.021 nan 8.290 nan 0.000 0.536 33 G N -0.172 108.577 108.800 -0.085 0.000 2.196 33 G HA2 -0.338 3.622 3.960 0.000 0.000 0.268 33 G HA3 -0.338 3.622 3.960 0.000 0.000 0.268 33 G C 1.269 176.106 174.900 -0.106 0.000 0.975 33 G CA 0.840 45.877 45.100 -0.106 0.000 0.648 33 G HN 0.454 nan 8.290 nan 0.000 0.538 34 Q N -0.022 119.726 119.800 -0.087 0.000 2.437 34 Q HA 0.106 4.446 4.340 0.000 0.000 0.210 34 Q C 2.312 178.256 176.000 -0.094 0.000 0.972 34 Q CA 1.631 57.398 55.803 -0.059 0.000 0.903 34 Q CB -0.033 28.694 28.738 -0.019 0.000 0.967 34 Q HN 0.581 nan 8.270 nan 0.000 0.486 35 S N -0.452 115.126 115.700 -0.203 0.000 2.613 35 S HA 0.082 4.553 4.470 0.000 0.000 0.235 35 S C 1.518 175.928 174.600 -0.317 0.000 1.073 35 S CA -0.289 57.690 58.200 -0.369 0.000 0.899 35 S CB 0.316 62.966 63.200 -0.915 0.000 0.818 35 S HN 0.180 nan 8.310 nan 0.000 0.484 36 L N 2.332 123.395 121.223 -0.267 0.000 2.095 36 L HA 0.219 4.560 4.340 0.000 0.000 0.204 36 L C 1.796 178.512 176.870 -0.257 0.000 1.080 36 L CA 1.589 56.290 54.840 -0.231 0.000 0.759 36 L CB -0.550 41.369 42.059 -0.233 0.000 0.914 36 L HN 0.244 nan 8.230 nan 0.000 0.439 37 L N -0.260 120.796 121.223 -0.278 0.000 2.046 37 L HA -0.137 4.203 4.340 0.000 0.000 0.208 37 L C -0.113 176.648 176.870 -0.182 0.000 1.077 37 L CA 1.248 55.861 54.840 -0.378 0.000 0.747 37 L CB -2.050 39.861 42.059 -0.247 0.000 0.896 37 L HN 0.258 nan 8.230 nan 0.000 0.432 38 P HA -0.165 nan 4.420 nan 0.000 0.216 38 P C 1.984 179.190 177.300 -0.156 0.000 1.150 38 P CA 1.285 64.298 63.100 -0.144 0.000 0.837 38 P CB 0.102 31.766 31.700 -0.059 0.000 0.786 39 L N -1.670 119.532 121.223 -0.036 0.000 2.093 39 L HA -0.145 4.196 4.340 0.000 0.000 0.208 39 L C 2.387 179.260 176.870 0.005 0.000 1.085 39 L CA 1.231 56.111 54.840 0.068 0.000 0.755 39 L CB -0.848 41.244 42.059 0.054 0.000 0.904 39 L HN -0.006 nan 8.230 nan 0.000 0.435 40 L N -0.441 120.713 121.223 -0.116 0.000 2.093 40 L HA -0.157 4.183 4.340 0.000 0.000 0.208 40 L C 2.864 179.818 176.870 0.141 0.000 1.085 40 L CA 0.978 55.752 54.840 -0.111 0.000 0.755 40 L CB -0.632 41.173 42.059 -0.422 0.000 0.904 40 L HN 0.233 nan 8.230 nan 0.000 0.435 41 A N -0.263 122.666 122.820 0.183 0.000 1.978 41 A HA -0.189 4.132 4.320 0.000 0.000 0.220 41 A C 1.967 179.584 177.584 0.054 0.000 1.170 41 A CA 1.438 53.567 52.037 0.153 0.000 0.636 41 A CB -0.728 18.225 19.000 -0.079 0.000 0.810 41 A HN 0.435 nan 8.150 nan 0.000 0.448 42 F N -1.287 118.727 119.950 0.106 0.000 2.765 42 F HA 0.166 4.693 4.527 0.000 0.000 0.302 42 F C 0.705 176.528 175.800 0.038 0.000 1.111 42 F CA -0.193 57.850 58.000 0.073 0.000 1.359 42 F CB 0.165 39.211 39.000 0.075 0.000 1.097 42 F HN 0.092 nan 8.300 nan 0.000 0.577 43 R N 0.748 121.327 120.500 0.132 0.000 3.336 43 R HA -0.213 4.127 4.340 0.000 0.000 0.260 43 R C 0.440 176.680 176.300 -0.100 0.000 1.032 43 R CA 0.134 56.164 56.100 -0.117 0.000 0.693 43 R CB -2.345 27.959 30.300 0.008 0.000 1.134 43 R HN 0.436 nan 8.270 nan 0.000 0.433 44 L N -0.210 121.013 121.223 0.001 0.000 2.529 44 L HA 0.106 4.446 4.340 0.000 0.000 0.223 44 L C 0.987 177.896 176.870 0.065 0.000 1.113 44 L CA 0.399 55.299 54.840 0.100 0.000 0.861 44 L CB 0.510 42.670 42.059 0.168 0.000 1.012 44 L HN 0.188 nan 8.230 nan 0.000 0.461 45 V N -4.724 115.118 119.914 -0.121 0.000 2.925 45 V HA 0.452 4.573 4.120 0.000 0.000 0.311 45 V C -1.428 174.504 176.094 -0.269 0.000 1.104 45 V CA -0.722 61.549 62.300 -0.049 0.000 0.954 45 V CB 1.730 33.531 31.823 -0.036 0.000 1.022 45 V HN 0.049 nan 8.190 nan 0.000 0.427 46 Y N 4.157 124.486 120.300 0.048 0.000 2.748 46 Y HA 0.568 5.118 4.550 0.000 0.000 0.359 46 Y C -2.134 173.798 175.900 0.052 0.000 1.030 46 Y CA -2.132 56.011 58.100 0.070 0.000 1.169 46 Y CB 0.892 39.398 38.460 0.076 0.000 1.127 46 Y HN 0.612 nan 8.280 nan 0.000 0.644 47 P HA 0.113 nan 4.420 nan 0.000 0.275 47 P C 0.657 178.034 177.300 0.127 0.000 1.228 47 P CA -0.030 63.097 63.100 0.044 0.000 0.786 47 P CB 2.084 33.717 31.700 -0.113 0.000 0.927 48 S N 1.016 116.781 115.700 0.109 0.000 2.425 48 S HA 0.046 4.517 4.470 0.000 0.000 0.225 48 S C 0.858 175.560 174.600 0.170 0.000 1.024 48 S CA 0.071 58.355 58.200 0.140 0.000 0.951 48 S CB -0.468 62.787 63.200 0.092 0.000 0.796 48 S HN 0.727 nan 8.310 nan 0.000 0.498 49 C N 0.519 119.884 119.300 0.108 0.000 3.171 49 C HA 0.659 5.119 4.460 0.000 0.000 0.336 49 C C -1.622 173.361 174.990 -0.013 0.000 1.198 49 C CA -1.112 57.974 59.018 0.113 0.000 1.319 49 C CB 0.733 28.519 27.740 0.077 0.000 1.682 49 C HN 0.582 nan 8.230 nan 0.000 0.497 50 L N 4.956 126.170 121.223 -0.015 0.000 2.313 50 L HA 0.615 4.955 4.340 0.000 0.000 0.283 50 L C -0.477 176.326 176.870 -0.111 0.000 1.013 50 L CA -0.607 54.160 54.840 -0.122 0.000 0.816 50 L CB 1.835 43.760 42.059 -0.223 0.000 1.236 50 L HN 0.509 nan 8.230 nan 0.000 0.419 51 V N 2.250 122.083 119.914 -0.135 0.000 2.311 51 V HA 0.183 4.304 4.120 0.000 0.000 0.275 51 V C 0.000 176.001 176.094 -0.156 0.000 1.022 51 V CA -0.619 61.576 62.300 -0.176 0.000 0.830 51 V CB 1.275 33.032 31.823 -0.110 0.000 1.012 51 V HN 0.611 nan 8.190 nan 0.000 0.452 52 D N 3.579 123.837 120.400 -0.236 0.000 2.350 52 D HA 0.250 4.890 4.640 0.000 0.000 0.249 52 D C 0.692 176.964 176.300 -0.047 0.000 1.119 52 D CA -0.041 53.907 54.000 -0.088 0.000 0.886 52 D CB 1.816 42.603 40.800 -0.022 0.000 1.195 52 D HN 0.431 nan 8.370 nan 0.000 0.437 53 L N 3.804 125.034 121.223 0.010 0.000 2.640 53 L HA 0.118 4.458 4.340 0.000 0.000 0.230 53 L C 2.303 179.270 176.870 0.162 0.000 1.123 53 L CA -0.201 54.664 54.840 0.043 0.000 0.900 53 L CB -0.074 41.984 42.059 -0.001 0.000 1.146 53 L HN 0.388 nan 8.230 nan 0.000 0.484 54 R N 0.012 120.621 120.500 0.181 0.000 2.154 54 R HA -0.173 4.167 4.340 0.000 0.000 0.248 54 R C 1.021 177.432 176.300 0.185 0.000 1.155 54 R CA 1.777 58.046 56.100 0.283 0.000 0.979 54 R CB -0.508 29.903 30.300 0.185 0.000 0.869 54 R HN 0.317 nan 8.270 nan 0.000 0.452 55 N N 0.658 119.421 118.700 0.105 0.000 2.270 55 N HA 0.073 4.813 4.740 0.000 0.000 0.198 55 N C -0.636 174.904 175.510 0.051 0.000 1.117 55 N CA 0.219 53.288 53.050 0.031 0.000 0.845 55 N CB 1.118 39.611 38.487 0.011 0.000 0.980 55 N HN 0.027 nan 8.380 nan 0.000 0.486 56 V N 2.297 122.298 119.914 0.145 0.000 2.258 56 V HA 0.034 4.154 4.120 0.000 0.000 0.258 56 V C 1.636 177.869 176.094 0.231 0.000 1.121 56 V CA -0.215 62.166 62.300 0.135 0.000 0.942 56 V CB 0.288 32.176 31.823 0.108 0.000 1.170 56 V HN 0.221 nan 8.190 nan 0.000 0.487 57 S N 3.345 119.111 115.700 0.110 0.000 2.387 57 S HA -0.290 4.181 4.470 0.000 0.000 0.230 57 S C 1.668 176.386 174.600 0.196 0.000 1.035 57 S CA 1.688 59.947 58.200 0.099 0.000 1.014 57 S CB -0.350 62.837 63.200 -0.021 0.000 0.836 57 S HN 0.905 nan 8.310 nan 0.000 0.466 58 E N 1.712 121.985 120.200 0.121 0.000 2.209 58 E HA -0.105 4.245 4.350 0.000 0.000 0.196 58 E C 1.892 178.545 176.600 0.089 0.000 0.993 58 E CA 1.145 57.594 56.400 0.081 0.000 0.819 58 E CB -0.709 29.012 29.700 0.035 0.000 0.745 58 E HN 0.601 nan 8.360 nan 0.000 0.477 59 L N -0.322 120.975 121.223 0.124 0.000 2.552 59 L HA 0.038 4.379 4.340 0.000 0.000 0.227 59 L C 1.106 177.908 176.870 -0.114 0.000 1.146 59 L CA 0.336 55.168 54.840 -0.014 0.000 0.858 59 L CB -0.155 41.855 42.059 -0.083 0.000 0.969 59 L HN 0.094 nan 8.230 nan 0.000 0.451 60 F N -0.285 119.650 119.950 -0.025 0.000 2.695 60 F HA 0.147 4.675 4.527 0.000 0.000 0.303 60 F C 1.133 176.917 175.800 -0.026 0.000 1.091 60 F CA -0.511 57.476 58.000 -0.022 0.000 1.300 60 F CB 0.043 39.034 39.000 -0.014 0.000 1.071 60 F HN 0.002 nan 8.300 nan 0.000 0.578 61 E N 1.374 121.641 120.200 0.112 0.000 2.354 61 E HA 0.371 4.722 4.350 0.000 0.000 0.269 61 E C -0.391 176.211 176.600 0.004 0.000 1.036 61 E CA -0.007 56.422 56.400 0.050 0.000 0.876 61 E CB 1.355 31.069 29.700 0.023 0.000 1.009 61 E HN 0.142 nan 8.360 nan 0.000 0.416 62 I N 2.235 122.804 120.570 -0.001 0.000 2.466 62 I HA 0.235 4.405 4.170 0.000 0.000 0.289 62 I C -0.440 175.661 176.117 -0.025 0.000 1.026 62 I CA -0.378 60.909 61.300 -0.022 0.000 1.078 62 I CB 1.672 39.659 38.000 -0.022 0.000 1.249 62 I HN 0.527 nan 8.210 nan 0.000 0.429 63 S N 4.878 120.556 115.700 -0.036 0.000 2.596 63 S HA 0.655 5.125 4.470 0.000 0.000 0.270 63 S C -1.256 173.320 174.600 -0.039 0.000 1.155 63 S CA -0.891 57.288 58.200 -0.035 0.000 0.827 63 S CB 2.240 65.418 63.200 -0.037 0.000 1.130 63 S HN 0.653 nan 8.310 nan 0.000 0.467 64 Q N 0.237 120.017 119.800 -0.034 0.000 2.375 64 Q HA 0.817 5.157 4.340 0.000 0.000 0.271 64 Q C -1.353 174.629 176.000 -0.030 0.000 1.074 64 Q CA -0.654 55.130 55.803 -0.032 0.000 0.808 64 Q CB 2.106 30.828 28.738 -0.025 0.000 1.327 64 Q HN 0.767 nan 8.270 nan 0.000 0.441 65 S N 1.681 117.364 115.700 -0.029 0.000 2.584 65 S HA 0.547 5.017 4.470 0.000 0.000 0.280 65 S C -0.910 173.678 174.600 -0.021 0.000 1.162 65 S CA 0.212 58.397 58.200 -0.026 0.000 0.951 65 S CB 1.150 64.330 63.200 -0.034 0.000 1.108 65 S HN 1.777 nan 8.310 nan 0.000 0.464 66 A N 2.815 125.627 122.820 -0.014 0.000 2.466 66 A HA 0.146 4.466 4.320 0.000 0.000 0.295 66 A C 1.673 179.253 177.584 -0.006 0.000 1.465 66 A CA 1.436 53.468 52.037 -0.009 0.000 0.744 66 A CB -2.174 16.821 19.000 -0.009 0.000 1.098 66 A HN 2.783 nan 8.150 nan 0.000 0.402 67 G N -2.170 106.627 108.800 -0.005 0.000 2.153 67 G HA2 0.020 3.980 3.960 0.000 0.000 0.252 67 G HA3 0.020 3.980 3.960 0.000 0.000 0.252 67 G C 0.242 175.140 174.900 -0.004 0.000 0.994 67 G CA 0.918 46.018 45.100 -0.001 0.000 0.698 67 G HN 2.632 nan 8.290 nan 0.000 0.521 68 I N -1.571 118.992 120.570 -0.012 0.000 2.619 68 I HA 0.753 4.923 4.170 0.000 0.000 0.292 68 I C -0.614 175.486 176.117 -0.028 0.000 1.100 68 I CA -1.550 59.740 61.300 -0.016 0.000 1.043 68 I CB 1.800 39.793 38.000 -0.011 0.000 1.239 68 I HN 0.061 nan 8.210 nan 0.000 0.420 69 L N 5.849 127.052 121.223 -0.033 0.000 2.276 69 L HA 0.551 4.892 4.340 0.000 0.000 0.286 69 L C -0.409 176.431 176.870 -0.051 0.000 1.061 69 L CA -0.182 54.633 54.840 -0.043 0.000 0.807 69 L CB 1.425 43.455 42.059 -0.047 0.000 1.177 69 L HN 0.884 nan 8.230 nan 0.000 0.429 70 S N 4.006 119.671 115.700 -0.058 0.000 2.433 70 S HA 0.600 5.070 4.470 0.000 0.000 0.310 70 S C -0.770 173.790 174.600 -0.066 0.000 1.097 70 S CA -0.525 57.632 58.200 -0.072 0.000 1.103 70 S CB 1.099 64.243 63.200 -0.094 0.000 0.992 70 S HN 0.409 nan 8.310 nan 0.000 0.469 71 V N 4.675 124.547 119.914 -0.069 0.000 2.444 71 V HA 0.588 4.708 4.120 0.000 0.000 0.294 71 V C 0.983 177.029 176.094 -0.081 0.000 1.022 71 V CA -0.792 61.466 62.300 -0.070 0.000 0.850 71 V CB 1.399 33.179 31.823 -0.073 0.000 0.992 71 V HN 0.959 nan 8.190 nan 0.000 0.426 72 G N 2.703 111.453 108.800 -0.083 0.000 2.491 72 G HA2 0.407 4.367 3.960 0.000 0.000 0.242 72 G HA3 0.407 4.367 3.960 0.000 0.000 0.242 72 G C 1.094 175.904 174.900 -0.150 0.000 1.266 72 G CA 0.230 45.268 45.100 -0.104 0.000 0.844 72 G HN 1.090 nan 8.290 nan 0.000 0.571 73 A N 2.281 125.009 122.820 -0.153 0.000 2.024 73 A HA -0.072 4.249 4.320 0.000 0.000 0.220 73 A C 2.060 179.494 177.584 -0.251 0.000 1.164 73 A CA 1.247 53.183 52.037 -0.168 0.000 0.643 73 A CB -0.164 18.758 19.000 -0.130 0.000 0.806 73 A HN 0.503 nan 8.150 nan 0.000 0.451 74 M N 0.098 119.452 119.600 -0.410 0.000 2.505 74 M HA 0.171 4.651 4.480 0.000 0.000 0.230 74 M C 0.029 175.940 176.300 -0.648 0.000 1.153 74 M CA 0.064 54.963 55.300 -0.668 0.000 0.997 74 M CB -0.322 31.530 32.600 -1.246 0.000 1.606 74 M HN 0.043 nan 8.290 nan 0.000 0.481 75 V N 2.332 122.030 119.914 -0.361 0.000 2.470 75 V HA 0.061 4.181 4.120 0.000 0.000 0.276 75 V C 1.090 177.094 176.094 -0.150 0.000 1.040 75 V CA -0.309 61.878 62.300 -0.188 0.000 1.008 75 V CB 0.398 32.157 31.823 -0.106 0.000 0.990 75 V HN 0.519 nan 8.190 nan 0.000 0.477 76 T N 2.068 116.574 114.554 -0.080 0.000 2.813 76 T HA 0.115 4.465 4.350 0.000 0.000 0.297 76 T C 1.222 175.913 174.700 -0.014 0.000 1.036 76 T CA -0.290 61.756 62.100 -0.091 0.000 1.044 76 T CB 0.551 69.444 68.868 0.042 0.000 0.993 76 T HN 0.624 nan 8.240 nan 0.000 0.535 77 H N 0.260 119.352 119.070 0.037 0.000 2.387 77 H HA -0.028 4.528 4.556 0.000 0.000 0.299 77 H C 1.639 176.993 175.328 0.043 0.000 1.090 77 H CA 1.508 57.567 56.048 0.018 0.000 1.332 77 H CB -0.567 29.207 29.762 0.019 0.000 1.386 77 H HN 0.747 nan 8.280 nan 0.000 0.516 78 F N 2.141 122.143 119.950 0.087 0.000 2.069 78 F HA -0.179 4.349 4.527 0.000 0.000 0.298 78 F C 2.504 178.322 175.800 0.029 0.000 1.113 78 F CA 1.432 59.461 58.000 0.047 0.000 1.214 78 F CB -0.154 38.866 39.000 0.032 0.000 0.978 78 F HN -0.103 nan 8.300 nan 0.000 0.474 79 R N 0.256 120.674 120.500 -0.137 0.000 2.081 79 R HA -0.168 4.172 4.340 0.000 0.000 0.235 79 R C 2.090 178.268 176.300 -0.202 0.000 1.131 79 R CA 1.847 57.807 56.100 -0.232 0.000 0.960 79 R CB -0.847 29.447 30.300 -0.009 0.000 0.856 79 R HN 0.452 nan 8.270 nan 0.000 0.436 80 N N 0.442 119.080 118.700 -0.103 0.000 2.166 80 N HA -0.186 4.555 4.740 0.000 0.000 0.186 80 N C 1.688 177.129 175.510 -0.115 0.000 1.019 80 N CA 0.905 53.905 53.050 -0.084 0.000 0.856 80 N CB 0.032 38.500 38.487 -0.031 0.000 0.993 80 N HN 0.130 nan 8.380 nan 0.000 0.426 81 K N 0.475 120.792 120.400 -0.138 0.000 2.432 81 K HA -0.018 4.302 4.320 0.000 0.000 0.196 81 K C 1.109 177.592 176.600 -0.194 0.000 1.038 81 K CA 1.233 57.437 56.287 -0.138 0.000 0.986 81 K CB 0.270 32.715 32.500 -0.092 0.000 0.782 81 K HN 0.246 nan 8.250 nan 0.000 0.485 82 T N -3.054 111.316 114.554 -0.307 0.000 2.975 82 T HA 0.054 4.404 4.350 0.000 0.000 0.261 82 T C 0.320 174.893 174.700 -0.213 0.000 0.984 82 T CA -0.557 61.360 62.100 -0.304 0.000 0.911 82 T CB 0.050 68.593 68.868 -0.543 0.000 1.127 82 T HN 0.036 nan 8.240 nan 0.000 0.514 83 D N 2.914 123.202 120.400 -0.186 0.000 2.424 83 D HA 0.103 4.743 4.640 0.000 0.000 0.244 83 D C -1.555 174.696 176.300 -0.081 0.000 1.134 83 D CA -1.395 52.535 54.000 -0.117 0.000 0.881 83 D CB 1.901 42.645 40.800 -0.093 0.000 1.191 83 D HN 0.010 nan 8.370 nan 0.000 0.445 84 P HA -0.089 nan 4.420 nan 0.000 0.215 84 P C 1.269 178.548 177.300 -0.036 0.000 1.157 84 P CA 1.243 64.318 63.100 -0.041 0.000 0.863 84 P CB 0.192 31.874 31.700 -0.030 0.000 0.787 85 T N -0.657 113.875 114.554 -0.036 0.000 2.708 85 T HA -0.095 4.255 4.350 0.000 0.000 0.266 85 T C 1.861 176.538 174.700 -0.038 0.000 1.037 85 T CA 1.253 63.333 62.100 -0.032 0.000 1.146 85 T CB -1.061 67.788 68.868 -0.030 0.000 0.865 85 T HN -0.126 nan 8.240 nan 0.000 0.435 86 V N 1.778 121.663 119.914 -0.049 0.000 2.343 86 V HA -0.167 3.953 4.120 0.000 0.000 0.247 86 V C 2.910 178.972 176.094 -0.052 0.000 1.051 86 V CA 1.685 63.952 62.300 -0.056 0.000 1.036 86 V CB -1.247 30.535 31.823 -0.069 0.000 0.654 86 V HN 0.532 nan 8.190 nan 0.000 0.451 87 A N 1.235 124.025 122.820 -0.051 0.000 1.902 87 A HA -0.259 4.061 4.320 0.000 0.000 0.217 87 A C 2.287 179.855 177.584 -0.027 0.000 1.181 87 A CA 2.237 54.249 52.037 -0.041 0.000 0.623 87 A CB -0.465 18.511 19.000 -0.041 0.000 0.818 87 A HN 0.739 nan 8.150 nan 0.000 0.443 88 K N -1.167 119.219 120.400 -0.023 0.000 2.103 88 K HA -0.074 4.246 4.320 0.000 0.000 0.204 88 K C 1.906 178.499 176.600 -0.011 0.000 1.052 88 K CA 1.582 57.861 56.287 -0.013 0.000 0.945 88 K CB -0.621 31.872 32.500 -0.012 0.000 0.722 88 K HN 0.412 nan 8.250 nan 0.000 0.443 89 C N 0.802 120.090 119.300 -0.019 0.000 2.522 89 C HA 0.144 4.605 4.460 0.000 0.000 0.280 89 C C 1.054 176.033 174.990 -0.020 0.000 1.303 89 C CA -0.212 58.795 59.018 -0.018 0.000 1.709 89 C CB 0.205 27.930 27.740 -0.025 0.000 2.071 89 C HN 0.265 nan 8.230 nan 0.000 0.492 90 V N 2.049 121.942 119.914 -0.035 0.000 2.383 90 V HA 0.188 4.308 4.120 0.000 0.000 0.261 90 V C -1.525 174.536 176.094 -0.054 0.000 0.987 90 V CA -0.636 61.635 62.300 -0.049 0.000 0.853 90 V CB 0.857 32.632 31.823 -0.081 0.000 1.095 90 V HN 0.267 nan 8.190 nan 0.000 0.461 91 P HA -0.150 nan 4.420 nan 0.000 0.221 91 P C 1.621 178.899 177.300 -0.036 0.000 1.145 91 P CA 0.968 64.050 63.100 -0.030 0.000 0.795 91 P CB 0.738 32.430 31.700 -0.014 0.000 0.775 92 I N -0.736 119.805 120.570 -0.048 0.000 2.493 92 I HA -0.136 4.035 4.170 0.000 0.000 0.254 92 I C 2.335 178.386 176.117 -0.110 0.000 1.160 92 I CA 0.769 62.036 61.300 -0.054 0.000 1.445 92 I CB -0.860 37.087 38.000 -0.087 0.000 1.086 92 I HN -0.183 nan 8.210 nan 0.000 0.433 93 L N 1.628 122.772 121.223 -0.131 0.000 1.970 93 L HA -0.116 4.224 4.340 0.000 0.000 0.212 93 L C -0.284 176.514 176.870 -0.121 0.000 1.071 93 L CA 1.777 56.528 54.840 -0.148 0.000 0.751 93 L CB -1.680 40.301 42.059 -0.129 0.000 0.889 93 L HN 0.198 nan 8.230 nan 0.000 0.432 94 P HA -0.196 nan 4.420 nan 0.000 0.218 94 P C 1.074 178.338 177.300 -0.061 0.000 1.148 94 P CA 1.531 64.585 63.100 -0.077 0.000 0.822 94 P CB -0.122 31.537 31.700 -0.069 0.000 0.784 95 K N -0.344 120.035 120.400 -0.035 0.000 2.148 95 K HA -0.029 4.291 4.320 0.000 0.000 0.204 95 K C 2.096 178.725 176.600 0.049 0.000 1.050 95 K CA 0.990 57.289 56.287 0.021 0.000 0.942 95 K CB -0.468 32.077 32.500 0.076 0.000 0.724 95 K HN 0.049 nan 8.250 nan 0.000 0.446 96 V N 1.705 121.567 119.914 -0.086 0.000 2.453 96 V HA -0.163 3.957 4.120 0.000 0.000 0.247 96 V C 2.104 178.110 176.094 -0.147 0.000 1.048 96 V CA 1.259 63.391 62.300 -0.280 0.000 1.049 96 V CB -0.326 31.123 31.823 -0.623 0.000 0.672 96 V HN 0.255 nan 8.190 nan 0.000 0.457 97 L N 0.390 121.526 121.223 -0.144 0.000 2.265 97 L HA -0.117 4.223 4.340 0.000 0.000 0.215 97 L C 2.591 179.396 176.870 -0.107 0.000 1.117 97 L CA 1.141 55.895 54.840 -0.143 0.000 0.782 97 L CB -0.661 41.328 42.059 -0.117 0.000 0.914 97 L HN 0.364 nan 8.230 nan 0.000 0.441 98 A N -1.087 121.673 122.820 -0.101 0.000 2.070 98 A HA -0.196 4.124 4.320 0.000 0.000 0.220 98 A C 1.931 179.372 177.584 -0.238 0.000 1.159 98 A CA 1.200 53.139 52.037 -0.164 0.000 0.656 98 A CB -0.592 18.284 19.000 -0.207 0.000 0.800 98 A HN 0.460 nan 8.150 nan 0.000 0.453 99 H N -1.232 117.810 119.070 -0.046 0.000 2.563 99 H HA 0.161 4.717 4.556 0.000 0.000 0.264 99 H C -0.066 175.181 175.328 -0.136 0.000 0.957 99 H CA 0.327 56.352 56.048 -0.039 0.000 1.173 99 H CB 0.130 29.956 29.762 0.107 0.000 1.420 99 H HN 0.196 nan 8.280 nan 0.000 0.551 100 V N 2.273 122.131 119.914 -0.093 0.000 2.405 100 V HA 0.274 4.394 4.120 0.000 0.000 0.264 100 V C 1.027 176.991 176.094 -0.216 0.000 1.048 100 V CA 0.357 62.534 62.300 -0.205 0.000 0.966 100 V CB -0.071 31.547 31.823 -0.341 0.000 1.015 100 V HN 0.613 nan 8.190 nan 0.000 0.477 101 A N 5.046 127.700 122.820 -0.276 0.000 5.568 101 A HA -0.232 4.089 4.320 0.000 0.000 0.322 101 A C 0.423 177.734 177.584 -0.455 0.000 1.802 101 A CA 1.504 53.363 52.037 -0.297 0.000 0.727 101 A CB -1.145 17.797 19.000 -0.097 0.000 1.362 101 A HN 0.886 nan 8.150 nan 0.000 0.396 102 H N -1.471 117.594 119.070 -0.009 0.000 2.864 102 H HA 0.412 4.968 4.556 0.000 0.000 0.354 102 H C 1.192 176.533 175.328 0.022 0.000 1.208 102 H CA -0.113 55.937 56.048 0.002 0.000 1.191 102 H CB 0.950 30.713 29.762 0.001 0.000 1.889 102 H HN 0.705 nan 8.280 nan 0.000 0.574 103 Q N 0.533 120.429 119.800 0.160 0.000 2.045 103 Q HA -0.183 4.157 4.340 0.000 0.000 0.206 103 Q C 2.082 178.122 176.000 0.067 0.000 0.991 103 Q CA 2.114 57.976 55.803 0.099 0.000 0.851 103 Q CB -0.097 28.681 28.738 0.066 0.000 0.911 103 Q HN 0.722 nan 8.270 nan 0.000 0.418 104 A N -0.169 122.686 122.820 0.058 0.000 1.908 104 A HA -0.180 4.140 4.320 0.000 0.000 0.218 104 A C 2.238 179.846 177.584 0.041 0.000 1.181 104 A CA 1.714 53.766 52.037 0.026 0.000 0.627 104 A CB -0.718 18.293 19.000 0.018 0.000 0.818 104 A HN 0.275 nan 8.150 nan 0.000 0.445 105 V N -0.180 119.782 119.914 0.081 0.000 2.453 105 V HA -0.194 3.927 4.120 0.000 0.000 0.247 105 V C 2.496 178.657 176.094 0.112 0.000 1.048 105 V CA 1.937 64.288 62.300 0.085 0.000 1.049 105 V CB -0.763 31.121 31.823 0.102 0.000 0.672 105 V HN 0.508 nan 8.190 nan 0.000 0.457 106 R N 0.232 120.821 120.500 0.149 0.000 2.237 106 R HA -0.070 4.271 4.340 0.000 0.000 0.219 106 R C 1.812 178.205 176.300 0.155 0.000 1.080 106 R CA 1.170 57.406 56.100 0.227 0.000 0.995 106 R CB -0.419 30.019 30.300 0.229 0.000 0.875 106 R HN 0.652 nan 8.270 nan 0.000 0.462 107 N N 0.119 118.858 118.700 0.066 0.000 2.457 107 N HA -0.046 4.694 4.740 0.000 0.000 0.180 107 N C 1.430 176.937 175.510 -0.005 0.000 1.050 107 N CA 0.496 53.541 53.050 -0.010 0.000 0.906 107 N CB 0.247 38.670 38.487 -0.108 0.000 0.968 107 N HN 0.162 nan 8.380 nan 0.000 0.445 108 R N -0.200 120.292 120.500 -0.013 0.000 2.276 108 R HA 0.135 4.475 4.340 0.000 0.000 0.195 108 R C 0.926 177.159 176.300 -0.111 0.000 0.908 108 R CA -0.109 55.970 56.100 -0.036 0.000 1.083 108 R CB 0.313 30.601 30.300 -0.021 0.000 1.182 108 R HN -0.025 nan 8.270 nan 0.000 0.608 109 G N 1.622 110.323 108.800 -0.166 0.000 2.484 109 G HA2 0.150 4.111 3.960 0.000 0.000 0.235 109 G HA3 0.150 4.111 3.960 0.000 0.000 0.235 109 G C 0.056 174.525 174.900 -0.719 0.000 1.282 109 G CA 0.149 45.017 45.100 -0.388 0.000 0.857 109 G HN 0.210 nan 8.290 nan 0.000 0.571 110 T N 0.017 114.245 114.554 -0.543 0.000 2.930 110 T HA 0.406 4.757 4.350 0.000 0.000 0.290 110 T C 1.184 175.753 174.700 -0.218 0.000 1.052 110 T CA -0.786 61.076 62.100 -0.396 0.000 1.017 110 T CB 1.610 70.324 68.868 -0.257 0.000 1.137 110 T HN 0.324 nan 8.240 nan 0.000 0.511 111 L N 1.983 123.142 121.223 -0.107 0.000 2.017 111 L HA 0.217 4.557 4.340 0.000 0.000 0.208 111 L C 2.470 179.322 176.870 -0.030 0.000 1.073 111 L CA 2.646 57.485 54.840 -0.003 0.000 0.745 111 L CB -1.329 40.706 42.059 -0.040 0.000 0.894 111 L HN 0.977 nan 8.230 nan 0.000 0.432 112 G N -1.221 107.528 108.800 -0.085 0.000 2.402 112 G HA2 -0.174 3.786 3.960 0.000 0.000 0.216 112 G HA3 -0.174 3.786 3.960 0.000 0.000 0.216 112 G C 1.502 176.388 174.900 -0.023 0.000 1.162 112 G CA 0.547 45.602 45.100 -0.075 0.000 0.777 112 G HN 0.601 nan 8.290 nan 0.000 0.539 113 G N 0.356 109.131 108.800 -0.043 0.000 2.418 113 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 113 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 113 G C 2.083 177.018 174.900 0.059 0.000 1.158 113 G CA 1.558 46.647 45.100 -0.018 0.000 0.771 113 G HN 0.489 nan 8.290 nan 0.000 0.545 114 S N 0.017 115.772 115.700 0.092 0.000 2.356 114 S HA -0.031 4.439 4.470 0.000 0.000 0.223 114 S C 2.460 177.171 174.600 0.185 0.000 1.032 114 S CA 1.201 59.508 58.200 0.179 0.000 1.005 114 S CB -0.277 63.065 63.200 0.236 0.000 0.867 114 S HN 0.328 nan 8.310 nan 0.000 0.449 115 L N 0.920 122.228 121.223 0.142 0.000 2.056 115 L HA -0.011 4.329 4.340 0.000 0.000 0.207 115 L C 2.946 180.018 176.870 0.337 0.000 1.078 115 L CA 1.232 56.191 54.840 0.198 0.000 0.749 115 L CB -0.649 41.431 42.059 0.034 0.000 0.901 115 L HN 0.405 nan 8.230 nan 0.000 0.433 116 A N -0.857 122.115 122.820 0.253 0.000 1.968 116 A HA -0.253 4.067 4.320 0.000 0.000 0.217 116 A C 2.111 179.761 177.584 0.110 0.000 1.169 116 A CA 1.577 53.750 52.037 0.227 0.000 0.638 116 A CB -0.708 18.381 19.000 0.149 0.000 0.812 116 A HN 0.480 nan 8.150 nan 0.000 0.446 117 H N -0.110 118.949 119.070 -0.018 0.000 2.357 117 H HA 0.177 4.733 4.556 0.000 0.000 0.301 117 H C 1.200 176.433 175.328 -0.158 0.000 1.082 117 H CA 1.301 57.252 56.048 -0.161 0.000 1.342 117 H CB -0.359 29.329 29.762 -0.123 0.000 1.389 117 H HN 0.792 nan 8.280 nan 0.000 0.511 118 A N 0.888 123.705 122.820 -0.004 0.000 2.739 118 A HA -0.223 4.097 4.320 0.000 0.000 0.296 118 A C 0.191 177.791 177.584 0.026 0.000 1.488 118 A CA 0.825 52.879 52.037 0.028 0.000 0.746 118 A CB -2.317 16.692 19.000 0.013 0.000 1.047 118 A HN 0.709 nan 8.150 nan 0.000 0.477 119 D N -0.090 120.360 120.400 0.083 0.000 2.390 119 D HA 0.443 5.083 4.640 0.000 0.000 0.249 119 D C 1.351 177.849 176.300 0.331 0.000 1.144 119 D CA 0.628 54.774 54.000 0.244 0.000 0.880 119 D CB 1.161 42.201 40.800 0.400 0.000 1.182 119 D HN 0.721 nan 8.370 nan 0.000 0.451 120 A N 3.252 126.381 122.820 0.516 0.000 2.125 120 A HA -0.028 4.292 4.320 0.000 0.000 0.219 120 A C 1.759 179.472 177.584 0.214 0.000 1.156 120 A CA 1.479 53.707 52.037 0.318 0.000 0.671 120 A CB -0.162 18.983 19.000 0.241 0.000 0.794 120 A HN 0.628 nan 8.150 nan 0.000 0.459 121 G N -1.338 107.595 108.800 0.222 0.000 3.189 121 G HA2 0.445 4.405 3.960 0.000 0.000 0.225 121 G HA3 0.445 4.405 3.960 0.000 0.000 0.225 121 G C 0.516 175.632 174.900 0.361 0.000 1.159 121 G CA 0.546 45.780 45.100 0.224 0.000 0.763 121 G HN 0.708 nan 8.290 nan 0.000 0.549 122 A N 0.219 123.263 122.820 0.374 0.000 2.371 122 A HA 0.563 4.883 4.320 0.000 0.000 0.257 122 A C 1.066 178.783 177.584 0.222 0.000 1.089 122 A CA -0.166 52.072 52.037 0.334 0.000 0.794 122 A CB 0.774 19.973 19.000 0.332 0.000 1.029 122 A HN 0.191 nan 8.150 nan 0.000 0.488 123 E N 1.448 121.725 120.200 0.128 0.000 2.072 123 E HA -0.134 4.216 4.350 0.000 0.000 0.190 123 E C 1.864 178.520 176.600 0.093 0.000 0.982 123 E CA 1.446 57.902 56.400 0.093 0.000 0.803 123 E CB -0.223 29.432 29.700 -0.075 0.000 0.755 123 E HN 0.707 nan 8.360 nan 0.000 0.453 124 M N -0.023 119.598 119.600 0.034 0.000 2.086 124 M HA -0.052 4.428 4.480 0.000 0.000 0.261 124 M C -0.761 175.567 176.300 0.048 0.000 1.067 124 M CA 1.530 56.836 55.300 0.010 0.000 1.116 124 M CB -1.991 30.620 32.600 0.019 0.000 1.348 124 M HN 0.002 nan 8.290 nan 0.000 0.407 125 P HA -0.158 nan 4.420 nan 0.000 0.217 125 P C 1.652 179.030 177.300 0.131 0.000 1.150 125 P CA 1.085 64.270 63.100 0.142 0.000 0.832 125 P CB -0.322 31.497 31.700 0.198 0.000 0.787 126 F N 0.312 120.288 119.950 0.044 0.000 2.084 126 F HA -0.144 4.383 4.527 0.001 0.000 0.296 126 F C 1.961 177.745 175.800 -0.026 0.000 1.111 126 F CA 1.200 59.224 58.000 0.040 0.000 1.224 126 F CB -1.127 37.923 39.000 0.083 0.000 0.991 126 F HN -0.245 nan 8.300 nan 0.000 0.471 127 L N 0.259 121.341 121.223 -0.235 0.000 2.017 127 L HA -0.218 4.122 4.340 0.000 0.000 0.208 127 L C 2.242 178.871 176.870 -0.401 0.000 1.073 127 L CA 1.815 56.392 54.840 -0.438 0.000 0.745 127 L CB -0.811 41.075 42.059 -0.288 0.000 0.894 127 L HN 0.159 nan 8.230 nan 0.000 0.432 128 M N -0.615 118.839 119.600 -0.242 0.000 2.108 128 M HA -0.165 4.315 4.480 0.000 0.000 0.261 128 M C 2.430 178.609 176.300 -0.202 0.000 1.066 128 M CA 1.872 57.050 55.300 -0.203 0.000 1.107 128 M CB -1.859 30.657 32.600 -0.140 0.000 1.356 128 M HN 0.440 nan 8.290 nan 0.000 0.406 129 A N -0.293 122.416 122.820 -0.185 0.000 1.877 129 A HA -0.136 4.184 4.320 0.000 0.000 0.216 129 A C 2.336 179.793 177.584 -0.211 0.000 1.186 129 A CA 2.284 54.233 52.037 -0.147 0.000 0.620 129 A CB -1.180 17.767 19.000 -0.088 0.000 0.822 129 A HN 0.485 nan 8.150 nan 0.000 0.443 130 T N 0.457 114.782 114.554 -0.380 0.000 2.788 130 T HA -0.048 4.302 4.350 0.000 0.000 0.268 130 T C 1.507 175.997 174.700 -0.350 0.000 1.044 130 T CA 1.331 63.187 62.100 -0.406 0.000 1.139 130 T CB -0.312 68.113 68.868 -0.739 0.000 0.867 130 T HN 0.354 nan 8.240 nan 0.000 0.454 131 L N 0.384 121.360 121.223 -0.412 0.000 2.599 131 L HA 0.246 4.587 4.340 0.000 0.000 0.230 131 L C 1.705 178.490 176.870 -0.142 0.000 1.141 131 L CA 0.158 54.796 54.840 -0.337 0.000 0.877 131 L CB -0.572 41.250 42.059 -0.396 0.000 1.009 131 L HN 0.446 nan 8.230 nan 0.000 0.447 132 G N 0.949 109.679 108.800 -0.117 0.000 2.246 132 G HA2 -0.263 3.698 3.960 0.000 0.000 0.273 132 G HA3 -0.263 3.698 3.960 0.000 0.000 0.273 132 G C 0.417 175.279 174.900 -0.064 0.000 1.055 132 G CA 0.201 45.264 45.100 -0.062 0.000 0.851 132 G HN 0.509 nan 8.290 nan 0.000 0.500 133 A N -0.740 122.025 122.820 -0.093 0.000 2.327 133 A HA 0.803 5.123 4.320 0.000 0.000 0.255 133 A C 0.720 178.261 177.584 -0.072 0.000 1.099 133 A CA 0.973 52.961 52.037 -0.081 0.000 0.801 133 A CB 0.662 19.595 19.000 -0.111 0.000 1.062 133 A HN 0.912 nan 8.150 nan 0.000 0.496 134 T N 1.189 115.711 114.554 -0.053 0.000 2.848 134 T HA 0.540 4.890 4.350 0.000 0.000 0.285 134 T C -0.611 174.018 174.700 -0.118 0.000 0.995 134 T CA -0.200 61.843 62.100 -0.095 0.000 0.970 134 T CB 1.046 69.876 68.868 -0.064 0.000 0.976 134 T HN 0.497 nan 8.240 nan 0.000 0.441 135 M N 2.848 122.300 119.600 -0.246 0.000 2.300 135 M HA 0.482 4.962 4.480 0.000 0.000 0.348 135 M C -1.273 174.825 176.300 -0.337 0.000 1.151 135 M CA -0.440 54.703 55.300 -0.262 0.000 1.046 135 M CB 0.814 33.123 32.600 -0.486 0.000 1.647 135 M HN 0.499 nan 8.290 nan 0.000 0.451 136 Y N 3.545 123.777 120.300 -0.114 0.000 2.334 136 Y HA 0.624 5.174 4.550 0.000 0.000 0.336 136 Y C -0.450 175.421 175.900 -0.048 0.000 0.960 136 Y CA -0.508 57.556 58.100 -0.061 0.000 1.164 136 Y CB 0.815 39.242 38.460 -0.055 0.000 1.155 136 Y HN 0.510 nan 8.280 nan 0.000 0.478 137 I N 3.356 123.956 120.570 0.050 0.000 2.404 137 I HA 0.693 4.863 4.170 0.000 0.000 0.293 137 I C -0.244 175.909 176.117 0.060 0.000 0.992 137 I CA -0.893 60.442 61.300 0.058 0.000 1.149 137 I CB 1.621 39.663 38.000 0.070 0.000 1.315 137 I HN 0.642 nan 8.210 nan 0.000 0.446 138 A N 4.707 127.559 122.820 0.053 0.000 2.324 138 A HA 0.894 5.214 4.320 0.000 0.000 0.330 138 A C -0.200 177.403 177.584 0.032 0.000 1.165 138 A CA -0.312 51.750 52.037 0.042 0.000 0.813 138 A CB 1.283 20.304 19.000 0.036 0.000 1.197 138 A HN 0.775 nan 8.150 nan 0.000 0.484 139 S N 0.063 115.779 115.700 0.027 0.000 2.776 139 S HA 0.494 4.964 4.470 0.000 0.000 0.292 139 S C 0.684 175.294 174.600 0.017 0.000 1.187 139 S CA 0.236 58.449 58.200 0.021 0.000 0.834 139 S CB 0.777 63.990 63.200 0.021 0.000 1.199 139 S HN 0.624 nan 8.310 nan 0.000 0.514 140 S N 0.455 116.163 115.700 0.013 0.000 2.419 140 S HA 0.026 4.497 4.470 0.000 0.000 0.233 140 S C 1.790 176.397 174.600 0.012 0.000 1.016 140 S CA 1.204 59.410 58.200 0.011 0.000 0.974 140 S CB -0.753 62.453 63.200 0.009 0.000 0.786 140 S HN 0.961 nan 8.310 nan 0.000 0.492 141 A N 0.503 123.331 122.820 0.013 0.000 2.218 141 A HA 0.570 4.890 4.320 0.000 0.000 0.209 141 A C 1.140 178.733 177.584 0.016 0.000 1.168 141 A CA 0.767 52.812 52.037 0.013 0.000 0.804 141 A CB -0.329 18.678 19.000 0.012 0.000 0.834 141 A HN 0.694 nan 8.150 nan 0.000 0.482 142 G N -2.214 106.597 108.800 0.019 0.000 2.293 142 G HA2 0.231 4.191 3.960 0.000 0.000 0.282 142 G HA3 0.231 4.191 3.960 0.000 0.000 0.282 142 G C -1.130 173.790 174.900 0.033 0.000 1.299 142 G CA -0.292 44.822 45.100 0.024 0.000 1.018 142 G HN 0.651 nan 8.290 nan 0.000 0.478 143 V N 1.645 121.585 119.914 0.044 0.000 2.459 143 V HA 0.806 4.926 4.120 0.000 0.000 0.295 143 V C 0.558 176.689 176.094 0.061 0.000 1.029 143 V CA -0.244 62.096 62.300 0.066 0.000 0.874 143 V CB 1.386 33.268 31.823 0.099 0.000 0.985 143 V HN 1.092 nan 8.190 nan 0.000 0.438 144 R N 2.559 123.081 120.500 0.037 0.000 2.888 144 R HA 0.893 5.233 4.340 0.000 0.000 0.266 144 R C -0.747 175.482 176.300 -0.118 0.000 1.020 144 R CA -0.616 55.474 56.100 -0.015 0.000 0.963 144 R CB 2.152 32.443 30.300 -0.014 0.000 1.197 144 R HN 0.648 nan 8.270 nan 0.000 0.481 145 S N 0.132 115.702 115.700 -0.217 0.000 2.568 145 S HA 0.729 5.199 4.470 0.000 0.000 0.293 145 S C -0.866 173.589 174.600 -0.242 0.000 1.089 145 S CA -0.753 57.180 58.200 -0.444 0.000 0.945 145 S CB 2.137 64.879 63.200 -0.763 0.000 1.077 145 S HN 0.610 nan 8.310 nan 0.000 0.485 146 V N 1.397 121.175 119.914 -0.226 0.000 3.048 146 V HA 0.701 4.821 4.120 0.000 0.000 0.303 146 V C -0.206 175.832 176.094 -0.092 0.000 1.214 146 V CA -0.251 61.991 62.300 -0.096 0.000 0.984 146 V CB 2.244 34.073 31.823 0.009 0.000 1.054 146 V HN 1.461 nan 8.190 nan 0.000 0.430 147 S N 4.589 120.257 115.700 -0.053 0.000 2.579 147 S HA 0.499 4.969 4.470 0.000 0.000 0.275 147 S C 1.379 175.977 174.600 -0.003 0.000 1.345 147 S CA 0.297 58.470 58.200 -0.045 0.000 1.031 147 S CB 1.502 64.683 63.200 -0.032 0.000 0.892 147 S HN 1.899 nan 8.310 nan 0.000 0.529 148 A N 2.294 125.097 122.820 -0.029 0.000 1.978 148 A HA -0.028 4.293 4.320 0.000 0.000 0.220 148 A C 2.244 179.862 177.584 0.057 0.000 1.170 148 A CA 2.032 54.067 52.037 -0.002 0.000 0.636 148 A CB -1.746 17.213 19.000 -0.069 0.000 0.810 148 A HN 0.893 nan 8.150 nan 0.000 0.448 149 T N 0.189 114.751 114.554 0.013 0.000 2.737 149 T HA -0.109 4.242 4.350 0.000 0.000 0.265 149 T C 1.433 176.141 174.700 0.012 0.000 1.038 149 T CA 1.532 63.639 62.100 0.011 0.000 1.144 149 T CB -0.367 68.498 68.868 -0.006 0.000 0.866 149 T HN 0.478 nan 8.240 nan 0.000 0.434 150 D N 0.307 120.712 120.400 0.009 0.000 2.224 150 D HA 0.013 4.653 4.640 0.000 0.000 0.205 150 D C 1.631 177.913 176.300 -0.031 0.000 0.965 150 D CA 0.420 54.406 54.000 -0.023 0.000 0.852 150 D CB -0.337 40.449 40.800 -0.022 0.000 0.947 150 D HN 0.325 nan 8.370 nan 0.000 0.494 151 F N 0.917 120.807 119.950 -0.100 0.000 2.146 151 F HA -0.051 4.476 4.527 0.000 0.000 0.298 151 F C 1.008 176.742 175.800 -0.110 0.000 1.096 151 F CA 0.559 58.499 58.000 -0.099 0.000 1.275 151 F CB 0.030 38.984 39.000 -0.077 0.000 1.008 151 F HN -0.181 nan 8.300 nan 0.000 0.480 152 M N 1.714 121.323 119.600 0.015 0.000 2.261 152 M HA 0.184 4.665 4.480 0.000 0.000 0.349 152 M C 0.221 176.433 176.300 -0.147 0.000 1.305 152 M CA 0.342 55.611 55.300 -0.051 0.000 1.240 152 M CB 0.337 32.999 32.600 0.103 0.000 1.394 152 M HN 0.053 nan 8.290 nan 0.000 0.438 153 K N 2.552 122.751 120.400 -0.335 0.000 2.361 153 K HA 0.517 4.837 4.320 0.000 0.000 0.194 153 K C 0.658 177.130 176.600 -0.215 0.000 1.032 153 K CA 0.255 56.275 56.287 -0.445 0.000 1.048 153 K CB 0.468 32.311 32.500 -1.095 0.000 0.842 153 K HN 0.877 nan 8.250 nan 0.000 0.526 154 G N 0.121 108.901 108.800 -0.033 0.000 2.327 154 G HA2 -0.065 3.895 3.960 0.000 0.000 0.291 154 G HA3 -0.065 3.895 3.960 0.000 0.000 0.291 154 G C -1.884 173.150 174.900 0.223 0.000 1.290 154 G CA -1.037 44.157 45.100 0.156 0.000 0.857 154 G HN 0.181 nan 8.290 nan 0.000 0.520 155 H N -0.039 119.105 119.070 0.124 0.000 3.046 155 H HA 0.342 4.898 4.556 0.000 0.000 0.303 155 H C 0.450 175.901 175.328 0.205 0.000 1.002 155 H CA 1.166 57.267 56.048 0.088 0.000 1.460 155 H CB -0.273 29.447 29.762 -0.070 0.000 1.493 155 H HN 0.676 nan 8.280 nan 0.000 0.559 156 Y N 2.262 122.323 120.300 -0.399 0.000 3.825 156 Y HA -0.279 4.271 4.550 0.000 0.000 0.221 156 Y C -0.550 175.332 175.900 -0.030 0.000 1.195 156 Y CA 0.966 58.873 58.100 -0.320 0.000 1.699 156 Y CB -2.383 35.841 38.460 -0.394 0.000 1.531 156 Y HN 0.643 nan 8.280 nan 0.000 0.640 157 F N 0.910 120.842 119.950 -0.031 0.000 2.671 157 F HA 0.519 5.047 4.527 0.000 0.000 0.332 157 F C 0.146 175.855 175.800 -0.150 0.000 1.189 157 F CA -0.113 57.847 58.000 -0.067 0.000 0.988 157 F CB 1.128 40.113 39.000 -0.026 0.000 1.258 157 F HN 0.043 nan 8.300 nan 0.000 0.471 158 T N 0.158 114.678 114.554 -0.057 0.000 2.883 158 T HA 0.240 4.591 4.350 0.000 0.000 0.284 158 T C 0.158 174.547 174.700 -0.517 0.000 1.041 158 T CA -0.519 61.255 62.100 -0.544 0.000 1.007 158 T CB 1.714 70.083 68.868 -0.832 0.000 1.220 158 T HN 0.490 nan 8.240 nan 0.000 0.552 159 D N -0.770 119.207 120.400 -0.706 0.000 2.363 159 D HA 0.111 4.751 4.640 0.000 0.000 0.226 159 D C 0.276 176.453 176.300 -0.205 0.000 1.020 159 D CA -0.142 53.638 54.000 -0.366 0.000 0.892 159 D CB -0.328 40.319 40.800 -0.255 0.000 0.900 159 D HN 0.254 nan 8.370 nan 0.000 0.531 160 L N 1.651 122.723 121.223 -0.251 0.000 2.453 160 L HA 0.180 4.521 4.340 0.000 0.000 0.272 160 L C 0.549 177.412 176.870 -0.012 0.000 1.182 160 L CA 0.500 55.307 54.840 -0.055 0.000 0.858 160 L CB 0.765 42.811 42.059 -0.022 0.000 1.120 160 L HN -0.002 nan 8.230 nan 0.000 0.474 161 E N 1.945 122.153 120.200 0.014 0.000 2.264 161 E HA 0.545 4.895 4.350 0.000 0.000 0.260 161 E C -0.589 176.022 176.600 0.018 0.000 0.961 161 E CA -0.975 55.436 56.400 0.018 0.000 0.834 161 E CB 1.307 31.018 29.700 0.018 0.000 1.230 161 E HN 0.610 nan 8.360 nan 0.000 0.412 162 A N -0.038 122.791 122.820 0.015 0.000 2.546 162 A HA 0.376 4.697 4.320 0.000 0.000 0.243 162 A C 1.177 178.768 177.584 0.012 0.000 1.063 162 A CA 1.092 53.136 52.037 0.011 0.000 0.757 162 A CB -0.714 18.292 19.000 0.009 0.000 0.991 162 A HN 0.801 nan 8.150 nan 0.000 0.503 163 G N 1.645 110.450 108.800 0.009 0.000 2.179 163 G HA2 -0.214 3.746 3.960 0.000 0.000 0.260 163 G HA3 -0.214 3.746 3.960 0.000 0.000 0.260 163 G C 0.053 174.961 174.900 0.013 0.000 0.977 163 G CA 0.596 45.701 45.100 0.008 0.000 0.641 163 G HN 0.882 nan 8.290 nan 0.000 0.533 164 E N -0.485 119.727 120.200 0.021 0.000 2.319 164 E HA 0.555 4.906 4.350 0.000 0.000 0.268 164 E C -0.324 176.297 176.600 0.035 0.000 1.050 164 E CA -0.572 55.848 56.400 0.032 0.000 0.878 164 E CB 2.156 31.884 29.700 0.046 0.000 1.066 164 E HN 0.135 nan 8.360 nan 0.000 0.406 165 V N 3.196 123.132 119.914 0.037 0.000 2.483 165 V HA 0.184 4.304 4.120 0.000 0.000 0.297 165 V C -0.156 175.960 176.094 0.037 0.000 1.027 165 V CA -0.747 61.571 62.300 0.030 0.000 0.855 165 V CB 1.586 33.416 31.823 0.012 0.000 0.995 165 V HN 0.590 nan 8.190 nan 0.000 0.424 166 L N 4.957 126.203 121.223 0.037 0.000 2.418 166 L HA 0.228 4.569 4.340 0.000 0.000 0.274 166 L C 0.874 177.732 176.870 -0.019 0.000 1.135 166 L CA 0.325 55.169 54.840 0.007 0.000 0.870 166 L CB 1.463 43.507 42.059 -0.025 0.000 1.154 166 L HN 0.599 nan 8.230 nan 0.000 0.462 167 V N 5.252 125.164 119.914 -0.003 0.000 2.575 167 V HA 0.096 4.216 4.120 0.000 0.000 0.242 167 V C 0.657 176.730 176.094 -0.035 0.000 1.045 167 V CA 0.873 63.167 62.300 -0.010 0.000 1.065 167 V CB -0.131 31.704 31.823 0.020 0.000 0.717 167 V HN 0.950 nan 8.190 nan 0.000 0.467 168 R N -1.442 119.049 120.500 -0.015 0.000 2.728 168 R HA 0.657 4.997 4.340 0.000 0.000 0.274 168 R C -2.184 174.114 176.300 -0.004 0.000 1.030 168 R CA -0.737 55.340 56.100 -0.039 0.000 0.876 168 R CB 1.938 32.199 30.300 -0.065 0.000 1.259 168 R HN -0.163 nan 8.270 nan 0.000 0.468 169 V N 0.786 120.678 119.914 -0.037 0.000 2.540 169 V HA 0.397 4.517 4.120 0.000 0.000 0.302 169 V C -0.554 175.535 176.094 -0.008 0.000 1.035 169 V CA -0.743 61.538 62.300 -0.032 0.000 0.873 169 V CB 1.737 33.497 31.823 -0.105 0.000 0.992 169 V HN 0.692 nan 8.190 nan 0.000 0.428 170 E N 4.757 124.992 120.200 0.058 0.000 2.113 170 E HA 0.537 4.887 4.350 0.000 0.000 0.273 170 E C -1.125 175.476 176.600 0.002 0.000 0.924 170 E CA -0.390 56.033 56.400 0.037 0.000 0.764 170 E CB 2.070 31.846 29.700 0.127 0.000 1.104 170 E HN 0.554 nan 8.360 nan 0.000 0.406 171 I N 5.014 125.565 120.570 -0.032 0.000 2.330 171 I HA 0.265 4.436 4.170 0.000 0.000 0.289 171 I C -2.334 173.763 176.117 -0.034 0.000 1.001 171 I CA -2.506 58.763 61.300 -0.051 0.000 1.193 171 I CB 1.357 39.307 38.000 -0.083 0.000 1.345 171 I HN 0.150 nan 8.210 nan 0.000 0.461 172 P HA 0.172 nan 4.420 nan 0.000 0.271 172 P C -0.169 177.131 177.300 -0.000 0.000 1.220 172 P CA -0.102 62.996 63.100 -0.004 0.000 0.768 172 P CB 0.456 32.161 31.700 0.008 0.000 0.848 173 I N 6.138 126.711 120.570 0.005 0.000 2.662 173 I HA 0.022 4.192 4.170 0.000 0.000 0.285 173 I C -1.244 174.901 176.117 0.047 0.000 1.161 173 I CA -1.293 60.017 61.300 0.015 0.000 1.415 173 I CB -0.014 37.993 38.000 0.011 0.000 1.385 173 I HN 0.241 nan 8.210 nan 0.000 0.552 174 P HA 0.108 nan 4.420 nan 0.000 0.271 174 P C -0.095 177.278 177.300 0.121 0.000 1.218 174 P CA -0.309 62.890 63.100 0.164 0.000 0.780 174 P CB 1.590 33.487 31.700 0.328 0.000 0.901 175 A N 3.410 126.290 122.820 0.099 0.000 2.063 175 A HA 0.171 4.492 4.320 0.000 0.000 0.211 175 A C 1.242 178.841 177.584 0.025 0.000 1.177 175 A CA 0.178 52.245 52.037 0.050 0.000 0.759 175 A CB -0.386 18.631 19.000 0.029 0.000 0.857 175 A HN 0.500 nan 8.150 nan 0.000 0.468 176 L N 0.558 121.782 121.223 0.002 0.000 2.436 176 L HA 0.184 4.525 4.340 0.000 0.000 0.265 176 L C 0.599 177.386 176.870 -0.139 0.000 1.168 176 L CA -0.531 54.210 54.840 -0.164 0.000 0.815 176 L CB 0.407 42.195 42.059 -0.452 0.000 1.109 176 L HN 0.383 nan 8.230 nan 0.000 0.462 177 H N 1.609 120.533 119.070 -0.244 0.000 2.652 177 H HA 0.171 4.727 4.556 0.000 0.000 0.298 177 H C -1.435 173.787 175.328 -0.178 0.000 1.076 177 H CA -0.615 55.366 56.048 -0.110 0.000 1.360 177 H CB 0.446 30.163 29.762 -0.075 0.000 1.421 177 H HN 0.413 nan 8.280 nan 0.000 0.464 178 W N 4.165 125.330 121.300 -0.226 0.000 2.512 178 W HA 0.357 5.017 4.660 0.000 0.000 0.335 178 W C -0.030 176.457 176.519 -0.053 0.000 1.088 178 W CA -0.548 56.759 57.345 -0.064 0.000 1.236 178 W CB 1.236 30.672 29.460 -0.040 0.000 1.307 178 W HN 0.477 nan 8.180 nan 0.000 0.567 179 E N 1.950 122.389 120.200 0.398 0.000 2.340 179 E HA 0.448 4.799 4.350 0.000 0.000 0.273 179 E C -1.835 175.014 176.600 0.414 0.000 0.891 179 E CA -1.128 55.470 56.400 0.330 0.000 0.757 179 E CB 2.973 32.836 29.700 0.271 0.000 1.231 179 E HN 0.337 nan 8.360 nan 0.000 0.439 180 F N 1.159 121.223 119.950 0.190 0.000 2.599 180 F HA 0.593 5.120 4.527 0.000 0.000 0.311 180 F C -1.326 174.529 175.800 0.091 0.000 1.076 180 F CA -0.442 57.654 58.000 0.160 0.000 0.937 180 F CB 1.933 41.019 39.000 0.143 0.000 1.282 180 F HN 0.308 nan 8.300 nan 0.000 0.460 181 D N 1.826 121.569 120.400 -1.094 0.000 2.671 181 D HA 0.367 5.007 4.640 0.000 0.000 0.273 181 D C -1.922 173.723 176.300 -1.092 0.000 1.264 181 D CA -0.081 53.419 54.000 -0.833 0.000 0.788 181 D CB 2.243 42.872 40.800 -0.285 0.000 1.324 181 D HN 0.791 nan 8.370 nan 0.000 0.424 182 E N -0.259 119.551 120.200 -0.650 0.000 2.416 182 E HA 0.378 4.728 4.350 0.000 0.000 0.280 182 E C -1.758 174.761 176.600 -0.134 0.000 1.055 182 E CA -0.943 55.210 56.400 -0.412 0.000 0.825 182 E CB 1.529 30.982 29.700 -0.411 0.000 1.312 182 E HN 0.309 nan 8.360 nan 0.000 0.452 183 Y N 1.069 121.276 120.300 -0.155 0.000 2.328 183 Y HA 0.704 5.254 4.550 0.000 0.000 0.337 183 Y C -1.292 174.582 175.900 -0.043 0.000 0.966 183 Y CA -0.266 57.787 58.100 -0.078 0.000 1.136 183 Y CB 1.626 40.048 38.460 -0.063 0.000 1.170 183 Y HN 0.804 nan 8.280 nan 0.000 0.470 184 A N 6.270 128.845 122.820 -0.407 0.000 2.449 184 A HA 0.479 4.800 4.320 0.000 0.000 0.302 184 A C 0.419 177.774 177.584 -0.380 0.000 1.048 184 A CA -0.910 50.975 52.037 -0.252 0.000 0.708 184 A CB 1.410 20.347 19.000 -0.105 0.000 1.274 184 A HN 0.880 nan 8.150 nan 0.000 0.410 185 R N -0.178 120.190 120.500 -0.219 0.000 2.134 185 R HA -0.163 4.177 4.340 0.000 0.000 0.248 185 R C -0.139 176.080 176.300 -0.135 0.000 1.143 185 R CA 1.542 57.550 56.100 -0.154 0.000 0.957 185 R CB -0.242 30.030 30.300 -0.047 0.000 0.867 185 R HN 0.654 nan 8.270 nan 0.000 0.441 186 R N -0.421 120.023 120.500 -0.093 0.000 2.626 186 R HA 0.208 4.549 4.340 0.000 0.000 0.274 186 R C -1.120 175.156 176.300 -0.040 0.000 1.031 186 R CA -0.682 55.389 56.100 -0.048 0.000 0.898 186 R CB 1.618 31.922 30.300 0.008 0.000 1.222 186 R HN -0.089 nan 8.270 nan 0.000 0.455 187 K N 0.994 121.378 120.400 -0.026 0.000 2.473 187 K HA 0.151 4.471 4.320 0.000 0.000 0.277 187 K C 0.586 177.147 176.600 -0.066 0.000 1.052 187 K CA 1.803 58.080 56.287 -0.017 0.000 1.114 187 K CB -0.094 32.401 32.500 -0.008 0.000 0.869 187 K HN 0.752 nan 8.250 nan 0.000 0.481 188 G N 3.364 112.097 108.800 -0.113 0.000 2.339 188 G HA2 -0.223 3.738 3.960 0.000 0.000 0.209 188 G HA3 -0.223 3.738 3.960 0.000 0.000 0.209 188 G C -0.456 174.319 174.900 -0.207 0.000 1.015 188 G CA -0.066 44.854 45.100 -0.300 0.000 0.635 188 G HN 0.704 nan 8.290 nan 0.000 0.499 189 D N 0.464 120.812 120.400 -0.087 0.000 2.423 189 D HA 0.408 5.048 4.640 0.000 0.000 0.238 189 D C 0.409 176.692 176.300 -0.027 0.000 1.142 189 D CA 0.048 54.031 54.000 -0.030 0.000 0.884 189 D CB 0.209 40.999 40.800 -0.017 0.000 1.199 189 D HN 0.231 nan 8.370 nan 0.000 0.438 190 Y N 0.933 121.224 120.300 -0.015 0.000 2.721 190 Y HA 0.169 4.719 4.550 0.000 0.000 0.329 190 Y C 0.927 176.818 175.900 -0.015 0.000 1.211 190 Y CA -0.163 57.939 58.100 0.005 0.000 1.512 190 Y CB 0.146 38.619 38.460 0.022 0.000 1.249 190 Y HN 0.348 nan 8.280 nan 0.000 0.549 191 A N 5.077 127.996 122.820 0.165 0.000 2.407 191 A HA 0.227 4.547 4.320 0.000 0.000 0.248 191 A C 0.857 178.503 177.584 0.104 0.000 1.082 191 A CA -0.367 51.725 52.037 0.091 0.000 0.785 191 A CB 0.286 19.311 19.000 0.042 0.000 1.020 191 A HN 1.008 nan 8.150 nan 0.000 0.489 192 L N 1.331 122.625 121.223 0.118 0.000 2.209 192 L HA 0.121 4.461 4.340 0.000 0.000 0.207 192 L C 0.257 177.154 176.870 0.046 0.000 1.094 192 L CA 0.838 55.742 54.840 0.106 0.000 0.790 192 L CB -0.296 41.875 42.059 0.186 0.000 0.932 192 L HN 0.713 nan 8.230 nan 0.000 0.447 193 V N -2.399 117.535 119.914 0.033 0.000 3.077 193 V HA 0.547 4.667 4.120 0.000 0.000 0.299 193 V C -0.868 175.157 176.094 -0.115 0.000 1.276 193 V CA -0.992 61.279 62.300 -0.049 0.000 0.993 193 V CB 1.950 33.739 31.823 -0.057 0.000 1.076 193 V HN 0.215 nan 8.190 nan 0.000 0.434 194 M N 2.753 122.214 119.600 -0.232 0.000 2.531 194 M HA 1.067 5.548 4.480 0.000 0.000 0.286 194 M C -0.805 175.251 176.300 -0.407 0.000 1.232 194 M CA -0.641 54.428 55.300 -0.384 0.000 0.877 194 M CB 2.326 34.724 32.600 -0.337 0.000 1.726 194 M HN 1.591 nan 8.290 nan 0.000 0.463 195 A N 1.550 124.147 122.820 -0.371 0.000 2.515 195 A HA 1.019 5.339 4.320 0.000 0.000 0.298 195 A C -1.549 176.128 177.584 0.154 0.000 1.059 195 A CA -0.431 51.581 52.037 -0.042 0.000 0.698 195 A CB 1.867 20.855 19.000 -0.020 0.000 1.289 195 A HN 1.436 nan 8.150 nan 0.000 0.404 196 A N 0.271 123.385 122.820 0.490 0.000 2.414 196 A HA 0.925 5.246 4.320 0.000 0.000 0.306 196 A C -0.387 177.519 177.584 0.537 0.000 1.054 196 A CA 0.022 52.419 52.037 0.599 0.000 0.724 196 A CB 1.495 20.910 19.000 0.692 0.000 1.267 196 A HN 2.489 nan 8.150 nan 0.000 0.418 197 A N 1.046 124.151 122.820 0.475 0.000 2.359 197 A HA 0.779 5.099 4.320 0.000 0.000 0.303 197 A C -0.015 177.482 177.584 -0.145 0.000 1.066 197 A CA 0.041 52.184 52.037 0.177 0.000 0.730 197 A CB 1.261 20.322 19.000 0.103 0.000 1.211 197 A HN 1.930 nan 8.150 nan 0.000 0.439 198 G N 1.582 109.859 108.800 -0.872 0.000 2.487 198 G HA2 0.597 4.557 3.960 0.000 0.000 0.314 198 G HA3 0.597 4.557 3.960 0.000 0.000 0.314 198 G C -0.880 173.594 174.900 -0.710 0.000 1.267 198 G CA -0.365 43.809 45.100 -1.544 0.000 0.937 198 G HN 0.662 nan 8.290 nan 0.000 0.481 199 L N 1.062 122.033 121.223 -0.421 0.000 2.354 199 L HA 0.689 5.029 4.340 0.000 0.000 0.264 199 L C -0.085 176.680 176.870 -0.175 0.000 1.008 199 L CA -0.936 53.759 54.840 -0.242 0.000 0.819 199 L CB 2.642 44.603 42.059 -0.163 0.000 1.339 199 L HN 0.420 nan 8.230 nan 0.000 0.420 200 S N 2.390 118.004 115.700 -0.143 0.000 2.532 200 S HA 0.765 5.236 4.470 0.000 0.000 0.299 200 S C -0.789 173.748 174.600 -0.105 0.000 1.105 200 S CA -0.697 57.440 58.200 -0.106 0.000 1.018 200 S CB 1.684 64.832 63.200 -0.087 0.000 1.021 200 S HN 0.350 nan 8.310 nan 0.000 0.483 201 M N 2.700 122.237 119.600 -0.104 0.000 2.535 201 M HA 0.460 4.941 4.480 0.000 0.000 0.314 201 M C -0.574 175.675 176.300 -0.085 0.000 1.153 201 M CA -0.506 54.730 55.300 -0.107 0.000 0.924 201 M CB 1.662 34.176 32.600 -0.144 0.000 1.710 201 M HN 0.674 nan 8.290 nan 0.000 0.451 202 Q N 1.121 120.875 119.800 -0.076 0.000 2.454 202 Q HA 0.524 4.864 4.340 0.000 0.000 0.255 202 Q C 0.360 176.324 176.000 -0.059 0.000 1.034 202 Q CA 0.289 56.056 55.803 -0.058 0.000 0.736 202 Q CB 0.817 29.525 28.738 -0.049 0.000 1.210 202 Q HN 0.981 nan 8.270 nan 0.000 0.500 203 G N 2.350 111.115 108.800 -0.058 0.000 2.527 203 G HA2 -0.353 3.607 3.960 0.000 0.000 0.268 203 G HA3 -0.353 3.607 3.960 0.000 0.000 0.268 203 G C 0.459 175.312 174.900 -0.078 0.000 1.175 203 G CA -0.208 44.861 45.100 -0.052 0.000 0.962 203 G HN 0.887 nan 8.290 nan 0.000 0.560 204 G N 0.114 108.874 108.800 -0.066 0.000 3.284 204 G HA2 0.451 4.411 3.960 0.000 0.000 0.236 204 G HA3 0.451 4.411 3.960 0.000 0.000 0.236 204 G C 0.688 175.536 174.900 -0.086 0.000 1.158 204 G CA 0.697 45.747 45.100 -0.083 0.000 0.774 204 G HN 0.552 nan 8.290 nan 0.000 0.545 205 R N -0.245 120.205 120.500 -0.082 0.000 2.460 205 R HA 0.388 4.728 4.340 0.000 0.000 0.303 205 R C -0.644 175.600 176.300 -0.094 0.000 0.968 205 R CA -0.620 55.429 56.100 -0.085 0.000 0.889 205 R CB 1.515 31.771 30.300 -0.072 0.000 1.123 205 R HN 0.135 nan 8.270 nan 0.000 0.455 206 C N 4.454 123.692 119.300 -0.104 0.000 2.585 206 C HA 0.211 4.671 4.460 0.000 0.000 0.406 206 C C 1.682 176.616 174.990 -0.093 0.000 1.312 206 C CA -0.314 58.641 59.018 -0.105 0.000 1.924 206 C CB -0.306 27.367 27.740 -0.111 0.000 2.578 206 C HN 0.766 nan 8.230 nan 0.000 0.580 207 V N 3.109 122.972 119.914 -0.085 0.000 3.604 207 V HA 0.601 4.722 4.120 0.000 0.000 0.277 207 V C 0.518 176.571 176.094 -0.068 0.000 1.399 207 V CA 0.721 62.979 62.300 -0.071 0.000 1.034 207 V CB -0.752 31.035 31.823 -0.060 0.000 0.824 207 V HN 1.275 nan 8.190 nan 0.000 0.439 208 A N -0.087 122.685 122.820 -0.081 0.000 2.540 208 A HA 0.962 5.282 4.320 0.000 0.000 0.297 208 A C -0.740 176.779 177.584 -0.109 0.000 1.056 208 A CA 0.125 52.113 52.037 -0.081 0.000 0.700 208 A CB 1.496 20.450 19.000 -0.077 0.000 1.280 208 A HN 1.700 nan 8.150 nan 0.000 0.398 209 A N 1.898 124.658 122.820 -0.098 0.000 2.547 209 A HA 0.881 5.201 4.320 0.000 0.000 0.297 209 A C -1.192 176.333 177.584 -0.099 0.000 1.056 209 A CA -0.675 51.290 52.037 -0.120 0.000 0.688 209 A CB 1.454 20.409 19.000 -0.074 0.000 1.282 209 A HN 0.671 nan 8.150 nan 0.000 0.400 210 R N 2.227 122.634 120.500 -0.156 0.000 2.507 210 R HA 0.434 4.774 4.340 0.000 0.000 0.298 210 R C -1.407 174.904 176.300 0.019 0.000 1.087 210 R CA -0.516 55.556 56.100 -0.047 0.000 0.917 210 R CB 1.167 31.474 30.300 0.012 0.000 1.173 210 R HN 0.613 nan 8.270 nan 0.000 0.472 211 I N 1.936 122.555 120.570 0.081 0.000 2.404 211 I HA 0.625 4.796 4.170 0.000 0.000 0.293 211 I C 0.181 176.403 176.117 0.175 0.000 0.992 211 I CA -0.997 60.387 61.300 0.140 0.000 1.149 211 I CB 1.521 39.581 38.000 0.100 0.000 1.315 211 I HN 0.523 nan 8.210 nan 0.000 0.446 212 A N 6.753 129.748 122.820 0.292 0.000 2.449 212 A HA 0.876 5.196 4.320 0.000 0.000 0.302 212 A C -1.468 176.422 177.584 0.510 0.000 1.048 212 A CA -0.444 51.799 52.037 0.343 0.000 0.708 212 A CB 1.704 20.867 19.000 0.273 0.000 1.274 212 A HN 0.468 nan 8.150 nan 0.000 0.410 213 L N 1.161 122.665 121.223 0.469 0.000 2.365 213 L HA 0.806 5.146 4.340 0.000 0.000 0.273 213 L C 0.650 177.629 176.870 0.182 0.000 1.000 213 L CA 0.073 55.067 54.840 0.257 0.000 0.819 213 L CB 2.057 44.240 42.059 0.206 0.000 1.284 213 L HN 0.959 nan 8.230 nan 0.000 0.418 214 G N 0.577 109.152 108.800 -0.375 0.000 2.569 214 G HA2 0.626 4.587 3.960 0.000 0.000 0.300 214 G HA3 0.626 4.587 3.960 0.000 0.000 0.300 214 G C 0.124 174.900 174.900 -0.207 0.000 1.269 214 G CA -0.008 44.864 45.100 -0.380 0.000 0.959 214 G HN 1.071 nan 8.290 nan 0.000 0.478 215 A N -0.953 121.835 122.820 -0.053 0.000 3.396 215 A HA -0.204 4.116 4.320 0.000 0.000 0.267 215 A C 1.775 179.347 177.584 -0.019 0.000 1.139 215 A CA 2.002 54.031 52.037 -0.012 0.000 1.115 215 A CB -1.903 17.088 19.000 -0.015 0.000 1.133 215 A HN 1.370 nan 8.150 nan 0.000 0.920 216 V N -0.666 119.235 119.914 -0.022 0.000 2.500 216 V HA 0.075 4.195 4.120 0.000 0.000 0.243 216 V C 1.227 177.307 176.094 -0.023 0.000 1.039 216 V CA 1.911 64.194 62.300 -0.029 0.000 1.053 216 V CB -0.151 31.651 31.823 -0.036 0.000 0.695 216 V HN 0.667 nan 8.190 nan 0.000 0.463 217 E N -0.752 119.451 120.200 0.005 0.000 2.370 217 E HA 0.297 4.647 4.350 0.000 0.000 0.259 217 E C 0.403 177.028 176.600 0.043 0.000 0.947 217 E CA -0.587 55.820 56.400 0.011 0.000 0.809 217 E CB 1.319 31.028 29.700 0.014 0.000 1.300 217 E HN 0.143 nan 8.360 nan 0.000 0.419 218 E N 0.346 120.575 120.200 0.049 0.000 2.338 218 E HA -0.094 4.257 4.350 0.000 0.000 0.197 218 E C -0.002 176.670 176.600 0.119 0.000 1.007 218 E CA 0.956 57.407 56.400 0.085 0.000 0.849 218 E CB 0.252 30.006 29.700 0.090 0.000 0.774 218 E HN 0.142 nan 8.360 nan 0.000 0.506 219 R N -0.698 119.872 120.500 0.118 0.000 2.867 219 R HA 0.546 4.886 4.340 0.000 0.000 0.268 219 R C -0.877 175.539 176.300 0.194 0.000 1.014 219 R CA -0.770 55.413 56.100 0.138 0.000 0.946 219 R CB 1.427 31.785 30.300 0.096 0.000 1.208 219 R HN -0.088 nan 8.270 nan 0.000 0.477 220 A N 1.330 124.295 122.820 0.241 0.000 2.498 220 A HA 0.013 4.333 4.320 0.000 0.000 0.239 220 A C -0.488 177.269 177.584 0.288 0.000 1.068 220 A CA 0.261 52.513 52.037 0.358 0.000 0.766 220 A CB -0.010 19.173 19.000 0.305 0.000 1.003 220 A HN 0.733 nan 8.150 nan 0.000 0.497 221 H N 3.108 122.313 119.070 0.224 0.000 2.581 221 H HA 0.210 4.766 4.556 0.000 0.000 0.308 221 H C -0.821 174.603 175.328 0.159 0.000 1.040 221 H CA -0.643 55.495 56.048 0.148 0.000 1.231 221 H CB 0.633 30.463 29.762 0.114 0.000 1.396 221 H HN 0.637 nan 8.280 nan 0.000 0.467 222 Q N 3.845 123.490 119.800 -0.258 0.000 2.337 222 Q HA 0.201 4.541 4.340 0.000 0.000 0.255 222 Q C -0.098 175.606 176.000 -0.493 0.000 0.997 222 Q CA -0.452 55.217 55.803 -0.224 0.000 0.925 222 Q CB 1.260 29.944 28.738 -0.089 0.000 1.212 222 Q HN 0.622 nan 8.270 nan 0.000 0.436 223 A N 5.282 127.877 122.820 -0.375 0.000 2.981 223 A HA 0.083 4.403 4.320 0.000 0.000 0.280 223 A C 1.208 178.751 177.584 -0.068 0.000 1.743 223 A CA -0.318 51.572 52.037 -0.245 0.000 1.430 223 A CB -0.497 18.505 19.000 0.003 0.000 1.085 223 A HN 0.654 nan 8.150 nan 0.000 0.597 224 I N 0.904 121.432 120.570 -0.070 0.000 2.208 224 I HA -0.260 3.910 4.170 0.000 0.000 0.245 224 I C 2.459 178.596 176.117 0.033 0.000 1.097 224 I CA 1.519 62.815 61.300 -0.006 0.000 1.363 224 I CB -1.113 36.887 38.000 -0.000 0.000 1.051 224 I HN 0.629 nan 8.210 nan 0.000 0.413 225 R N 0.715 121.244 120.500 0.048 0.000 2.091 225 R HA -0.157 4.183 4.340 0.000 0.000 0.238 225 R C 2.383 178.739 176.300 0.094 0.000 1.136 225 R CA 1.715 57.854 56.100 0.065 0.000 0.959 225 R CB -0.450 29.882 30.300 0.054 0.000 0.856 225 R HN 0.406 nan 8.270 nan 0.000 0.437 226 A N 1.486 124.358 122.820 0.087 0.000 1.873 226 A HA -0.182 4.138 4.320 0.000 0.000 0.215 226 A C 1.759 179.432 177.584 0.149 0.000 1.186 226 A CA 1.591 53.704 52.037 0.126 0.000 0.616 226 A CB -0.719 18.338 19.000 0.096 0.000 0.823 226 A HN 0.428 nan 8.150 nan 0.000 0.442 227 N N 0.157 118.906 118.700 0.081 0.000 2.036 227 N HA -0.197 4.544 4.740 0.000 0.000 0.195 227 N C 1.049 176.589 175.510 0.051 0.000 1.037 227 N CA 1.510 54.588 53.050 0.047 0.000 0.855 227 N CB -0.330 38.169 38.487 0.020 0.000 1.033 227 N HN 0.405 nan 8.380 nan 0.000 0.423 228 D N 0.203 120.643 120.400 0.068 0.000 2.178 228 D HA -0.126 4.514 4.640 0.000 0.000 0.201 228 D C 1.530 177.883 176.300 0.087 0.000 0.980 228 D CA 0.595 54.632 54.000 0.061 0.000 0.842 228 D CB -0.299 40.539 40.800 0.063 0.000 0.948 228 D HN 0.238 nan 8.370 nan 0.000 0.472 229 F N 1.035 120.981 119.950 -0.007 0.000 2.163 229 F HA -0.010 4.517 4.527 0.000 0.000 0.297 229 F C 1.940 177.732 175.800 -0.013 0.000 1.094 229 F CA 0.907 58.903 58.000 -0.006 0.000 1.290 229 F CB -0.221 38.779 39.000 -0.000 0.000 1.017 229 F HN -0.139 nan 8.300 nan 0.000 0.483 230 L N 0.139 121.315 121.223 -0.078 0.000 2.201 230 L HA -0.075 4.266 4.340 0.000 0.000 0.212 230 L C 0.647 177.400 176.870 -0.196 0.000 1.105 230 L CA -0.042 54.688 54.840 -0.182 0.000 0.775 230 L CB -0.676 41.370 42.059 -0.023 0.000 0.913 230 L HN -0.199 nan 8.230 nan 0.000 0.440 231 V N 1.377 121.210 119.914 -0.134 0.000 2.509 231 V HA 0.125 4.245 4.120 0.000 0.000 0.297 231 V C 1.334 177.343 176.094 -0.140 0.000 1.014 231 V CA 1.151 63.383 62.300 -0.113 0.000 1.127 231 V CB 0.008 31.789 31.823 -0.070 0.000 0.925 231 V HN 0.645 nan 8.190 nan 0.000 0.480 232 G N 4.045 112.771 108.800 -0.124 0.000 2.176 232 G HA2 -0.215 3.745 3.960 0.000 0.000 0.253 232 G HA3 -0.215 3.745 3.960 0.000 0.000 0.253 232 G C 0.125 174.940 174.900 -0.141 0.000 0.979 232 G CA 0.209 45.239 45.100 -0.117 0.000 0.641 232 G HN 0.611 nan 8.290 nan 0.000 0.530 233 K N -0.244 120.048 120.400 -0.181 0.000 2.221 233 K HA 0.661 4.982 4.320 0.000 0.000 0.243 233 K C -0.013 176.506 176.600 -0.135 0.000 0.968 233 K CA -0.948 55.226 56.287 -0.188 0.000 0.846 233 K CB 2.704 35.013 32.500 -0.317 0.000 1.141 233 K HN -0.002 nan 8.250 nan 0.000 0.434 234 V N 3.246 123.098 119.914 -0.104 0.000 2.488 234 V HA 0.162 4.282 4.120 0.000 0.000 0.277 234 V C 0.246 176.300 176.094 -0.066 0.000 1.046 234 V CA -0.371 61.884 62.300 -0.075 0.000 0.986 234 V CB 0.526 32.318 31.823 -0.050 0.000 0.989 234 V HN 0.571 nan 8.190 nan 0.000 0.475 235 I N 6.307 126.839 120.570 -0.063 0.000 2.278 235 I HA 0.248 4.418 4.170 0.000 0.000 0.296 235 I C 0.005 176.114 176.117 -0.014 0.000 1.121 235 I CA -0.194 61.083 61.300 -0.038 0.000 1.267 235 I CB 0.241 38.213 38.000 -0.047 0.000 1.447 235 I HN 0.754 nan 8.210 nan 0.000 0.509 236 D N 3.893 124.297 120.400 0.007 0.000 2.621 236 D HA 0.128 4.769 4.640 0.000 0.000 0.255 236 D C 0.816 177.136 176.300 0.033 0.000 1.122 236 D CA -0.740 53.272 54.000 0.019 0.000 1.096 236 D CB 0.646 41.457 40.800 0.019 0.000 1.282 236 D HN 0.365 nan 8.370 nan 0.000 0.619 237 E N -0.199 120.021 120.200 0.033 0.000 2.065 237 E HA -0.288 4.062 4.350 0.000 0.000 0.201 237 E C 1.745 178.370 176.600 0.042 0.000 1.016 237 E CA 2.412 58.833 56.400 0.034 0.000 0.818 237 E CB -0.134 29.583 29.700 0.028 0.000 0.749 237 E HN 0.483 nan 8.360 nan 0.000 0.453 238 S N -0.606 115.121 115.700 0.045 0.000 2.382 238 S HA -0.129 4.341 4.470 0.000 0.000 0.228 238 S C 2.105 176.763 174.600 0.096 0.000 1.027 238 S CA 1.724 59.958 58.200 0.056 0.000 0.991 238 S CB -0.623 62.608 63.200 0.052 0.000 0.823 238 S HN 0.230 nan 8.310 nan 0.000 0.469 239 T N 2.403 117.027 114.554 0.117 0.000 2.812 239 T HA 0.191 4.541 4.350 0.000 0.000 0.264 239 T C 2.222 177.059 174.700 0.228 0.000 1.042 239 T CA 1.249 63.478 62.100 0.216 0.000 1.140 239 T CB -0.770 68.166 68.868 0.112 0.000 0.870 239 T HN 0.628 nan 8.240 nan 0.000 0.445 240 A N 1.344 124.237 122.820 0.122 0.000 1.933 240 A HA 0.184 4.504 4.320 0.000 0.000 0.218 240 A C 2.585 180.210 177.584 0.069 0.000 1.175 240 A CA 1.739 53.833 52.037 0.094 0.000 0.628 240 A CB -0.948 18.086 19.000 0.057 0.000 0.814 240 A HN 0.495 nan 8.150 nan 0.000 0.444 241 A N -0.970 121.881 122.820 0.052 0.000 1.873 241 A HA -0.060 4.260 4.320 0.000 0.000 0.215 241 A C 2.308 179.879 177.584 -0.021 0.000 1.186 241 A CA 2.215 54.261 52.037 0.015 0.000 0.616 241 A CB -1.205 17.802 19.000 0.012 0.000 0.823 241 A HN 0.412 nan 8.150 nan 0.000 0.442 242 T N 0.343 114.879 114.554 -0.030 0.000 2.777 242 T HA 0.003 4.354 4.350 0.000 0.000 0.266 242 T C 2.221 176.735 174.700 -0.310 0.000 1.040 242 T CA 1.505 63.486 62.100 -0.198 0.000 1.141 242 T CB -0.439 68.258 68.868 -0.285 0.000 0.868 242 T HN 0.580 nan 8.240 nan 0.000 0.444 243 A N 1.495 124.238 122.820 -0.129 0.000 1.933 243 A HA 0.136 4.457 4.320 0.000 0.000 0.218 243 A C 2.644 180.215 177.584 -0.022 0.000 1.175 243 A CA 1.828 53.850 52.037 -0.024 0.000 0.628 243 A CB -1.088 18.043 19.000 0.219 0.000 0.814 243 A HN 0.505 nan 8.150 nan 0.000 0.444 244 A N -0.080 122.736 122.820 -0.008 0.000 1.902 244 A HA -0.185 4.135 4.320 0.000 0.000 0.217 244 A C 1.900 179.469 177.584 -0.026 0.000 1.181 244 A CA 1.716 53.752 52.037 -0.001 0.000 0.623 244 A CB -0.528 18.472 19.000 -0.001 0.000 0.818 244 A HN 0.651 nan 8.150 nan 0.000 0.443 245 E N -0.163 119.999 120.200 -0.063 0.000 2.072 245 E HA -0.110 4.240 4.350 0.000 0.000 0.191 245 E C 1.906 178.464 176.600 -0.071 0.000 0.985 245 E CA 1.065 57.422 56.400 -0.072 0.000 0.801 245 E CB -0.277 29.365 29.700 -0.097 0.000 0.750 245 E HN 0.615 nan 8.360 nan 0.000 0.452 246 L N 0.494 121.653 121.223 -0.106 0.000 2.141 246 L HA -0.126 4.215 4.340 0.000 0.000 0.209 246 L C 2.489 179.369 176.870 0.017 0.000 1.094 246 L CA 0.844 55.637 54.840 -0.078 0.000 0.763 246 L CB -0.341 41.629 42.059 -0.148 0.000 0.908 246 L HN 0.154 nan 8.230 nan 0.000 0.437 247 A N -0.303 122.543 122.820 0.043 0.000 2.014 247 A HA -0.140 4.181 4.320 0.000 0.000 0.218 247 A C 2.275 179.948 177.584 0.149 0.000 1.163 247 A CA 1.860 53.979 52.037 0.137 0.000 0.652 247 A CB -0.578 18.493 19.000 0.118 0.000 0.808 247 A HN 0.500 nan 8.150 nan 0.000 0.449 248 T N -1.331 113.246 114.554 0.039 0.000 3.022 248 T HA 0.126 4.476 4.350 0.000 0.000 0.250 248 T C 0.621 175.285 174.700 -0.059 0.000 1.060 248 T CA 0.278 62.364 62.100 -0.023 0.000 1.013 248 T CB -0.429 68.421 68.868 -0.031 0.000 0.982 248 T HN 0.679 nan 8.240 nan 0.000 0.508 249 E N 1.240 121.418 120.200 -0.037 0.000 2.366 249 E HA 0.429 4.779 4.350 0.000 0.000 0.266 249 E C 1.124 177.691 176.600 -0.055 0.000 1.015 249 E CA 0.111 56.484 56.400 -0.044 0.000 0.906 249 E CB 0.156 29.836 29.700 -0.034 0.000 0.979 249 E HN 0.322 nan 8.360 nan 0.000 0.443 250 G N 3.361 112.122 108.800 -0.065 0.000 2.254 250 G HA2 -0.258 3.703 3.960 0.000 0.000 0.225 250 G HA3 -0.258 3.703 3.960 0.000 0.000 0.225 250 G C 0.231 175.063 174.900 -0.113 0.000 1.003 250 G CA -0.045 45.013 45.100 -0.070 0.000 0.622 250 G HN 0.492 nan 8.290 nan 0.000 0.507 251 L N 1.088 122.214 121.223 -0.162 0.000 2.456 251 L HA 0.446 4.786 4.340 0.000 0.000 0.272 251 L C 0.402 177.210 176.870 -0.103 0.000 1.189 251 L CA 0.343 55.076 54.840 -0.178 0.000 0.846 251 L CB 0.594 42.533 42.059 -0.199 0.000 1.111 251 L HN 0.244 nan 8.230 nan 0.000 0.475 252 E N 3.334 123.483 120.200 -0.085 0.000 2.795 252 E HA 0.290 4.640 4.350 0.000 0.000 0.226 252 E C -2.355 174.213 176.600 -0.053 0.000 1.088 252 E CA -1.653 54.711 56.400 -0.059 0.000 0.812 252 E CB 1.086 30.758 29.700 -0.046 0.000 1.328 252 E HN 0.384 nan 8.360 nan 0.000 0.410 253 P HA 0.115 nan 4.420 nan 0.000 0.274 253 P C -0.550 176.723 177.300 -0.045 0.000 1.256 253 P CA -0.510 62.561 63.100 -0.049 0.000 0.795 253 P CB 0.762 32.433 31.700 -0.049 0.000 1.038 254 R N 0.559 121.031 120.500 -0.047 0.000 2.460 254 R HA 0.454 4.794 4.340 0.000 0.000 0.303 254 R C -0.717 175.558 176.300 -0.040 0.000 0.968 254 R CA -0.435 55.636 56.100 -0.047 0.000 0.889 254 R CB 0.748 31.012 30.300 -0.060 0.000 1.123 254 R HN 0.404 nan 8.270 nan 0.000 0.455 255 S N 2.974 118.651 115.700 -0.038 0.000 2.523 255 S HA 0.174 4.644 4.470 0.000 0.000 0.275 255 S C -0.677 173.901 174.600 -0.037 0.000 1.281 255 S CA -0.438 57.743 58.200 -0.033 0.000 1.050 255 S CB 0.976 64.156 63.200 -0.032 0.000 0.937 255 S HN 0.715 nan 8.310 nan 0.000 0.492 256 D N 0.454 120.834 120.400 -0.032 0.000 2.812 256 D HA 0.221 4.861 4.640 0.000 0.000 0.318 256 D C 0.982 177.236 176.300 -0.076 0.000 1.234 256 D CA -0.910 53.060 54.000 -0.050 0.000 0.989 256 D CB -0.236 40.542 40.800 -0.035 0.000 1.442 256 D HN 0.393 nan 8.370 nan 0.000 0.537 257 I N -2.551 117.924 120.570 -0.157 0.000 2.700 257 I HA -0.044 4.127 4.170 0.000 0.000 0.261 257 I C 0.650 176.599 176.117 -0.281 0.000 1.219 257 I CA 1.075 62.230 61.300 -0.242 0.000 1.463 257 I CB -0.598 37.201 38.000 -0.336 0.000 1.092 257 I HN 0.274 nan 8.210 nan 0.000 0.452 258 H N 1.261 120.338 119.070 0.010 0.000 2.551 258 H HA 0.558 5.114 4.556 0.000 0.000 0.271 258 H C 0.475 175.822 175.328 0.033 0.000 0.984 258 H CA 0.295 56.361 56.048 0.030 0.000 1.164 258 H CB 0.627 30.414 29.762 0.041 0.000 1.437 258 H HN 0.546 nan 8.280 nan 0.000 0.550 259 G N 0.179 109.028 108.800 0.081 0.000 2.308 259 G HA2 0.171 4.131 3.960 0.000 0.000 0.288 259 G HA3 0.171 4.131 3.960 0.000 0.000 0.288 259 G C -0.624 174.281 174.900 0.008 0.000 1.722 259 G CA -0.542 44.586 45.100 0.047 0.000 0.924 259 G HN 0.212 nan 8.290 nan 0.000 0.732 260 S N 1.466 117.161 115.700 -0.009 0.000 2.624 260 S HA 0.432 4.902 4.470 0.000 0.000 0.263 260 S C 1.687 176.270 174.600 -0.028 0.000 1.287 260 S CA 0.217 58.405 58.200 -0.021 0.000 0.990 260 S CB 1.807 64.992 63.200 -0.024 0.000 0.950 260 S HN 1.057 nan 8.310 nan 0.000 0.561 261 R N 0.510 120.991 120.500 -0.032 0.000 2.083 261 R HA -0.168 4.172 4.340 0.000 0.000 0.237 261 R C 0.971 177.245 176.300 -0.044 0.000 1.137 261 R CA 2.195 58.272 56.100 -0.038 0.000 0.951 261 R CB -0.878 29.400 30.300 -0.037 0.000 0.851 261 R HN 0.752 nan 8.270 nan 0.000 0.434 262 D N 0.884 121.259 120.400 -0.041 0.000 2.117 262 D HA -0.179 4.461 4.640 0.000 0.000 0.197 262 D C 1.882 178.148 176.300 -0.057 0.000 0.987 262 D CA 1.037 55.010 54.000 -0.046 0.000 0.829 262 D CB -0.334 40.443 40.800 -0.039 0.000 0.961 262 D HN 0.207 nan 8.370 nan 0.000 0.460 263 L N 1.221 122.410 121.223 -0.056 0.000 2.012 263 L HA -0.152 4.188 4.340 0.000 0.000 0.210 263 L C 2.068 178.876 176.870 -0.104 0.000 1.073 263 L CA 1.673 56.467 54.840 -0.077 0.000 0.748 263 L CB -0.253 41.771 42.059 -0.058 0.000 0.891 263 L HN -0.130 nan 8.230 nan 0.000 0.431 264 R N -0.219 120.234 120.500 -0.078 0.000 2.083 264 R HA -0.159 4.181 4.340 0.000 0.000 0.237 264 R C 2.323 178.569 176.300 -0.089 0.000 1.137 264 R CA 1.982 58.034 56.100 -0.080 0.000 0.951 264 R CB -1.190 29.078 30.300 -0.053 0.000 0.851 264 R HN 0.438 nan 8.270 nan 0.000 0.434 265 L N 0.342 121.519 121.223 -0.077 0.000 2.046 265 L HA -0.151 4.189 4.340 0.000 0.000 0.208 265 L C 2.777 179.598 176.870 -0.081 0.000 1.077 265 L CA 1.290 56.087 54.840 -0.073 0.000 0.747 265 L CB -0.505 41.516 42.059 -0.063 0.000 0.896 265 L HN 0.209 nan 8.230 nan 0.000 0.432 266 S N 0.107 115.753 115.700 -0.090 0.000 2.356 266 S HA -0.149 4.321 4.470 0.000 0.000 0.223 266 S C 1.994 176.518 174.600 -0.127 0.000 1.032 266 S CA 1.244 59.386 58.200 -0.096 0.000 1.005 266 S CB -0.184 62.959 63.200 -0.096 0.000 0.867 266 S HN 0.287 nan 8.310 nan 0.000 0.449 267 L N 0.950 122.064 121.223 -0.181 0.000 2.056 267 L HA -0.038 4.302 4.340 0.000 0.000 0.207 267 L C 2.949 179.725 176.870 -0.156 0.000 1.078 267 L CA 1.132 55.820 54.840 -0.255 0.000 0.749 267 L CB -0.745 41.064 42.059 -0.418 0.000 0.901 267 L HN 0.398 nan 8.230 nan 0.000 0.433 268 A N -0.080 122.671 122.820 -0.114 0.000 1.908 268 A HA -0.240 4.080 4.320 0.000 0.000 0.218 268 A C 2.445 179.997 177.584 -0.054 0.000 1.181 268 A CA 1.776 53.768 52.037 -0.074 0.000 0.627 268 A CB -0.447 18.517 19.000 -0.060 0.000 0.818 268 A HN 0.205 nan 8.150 nan 0.000 0.445 269 K N -0.003 120.363 120.400 -0.056 0.000 2.026 269 K HA -0.091 4.230 4.320 0.000 0.000 0.208 269 K C 2.221 178.799 176.600 -0.037 0.000 1.048 269 K CA 1.511 57.774 56.287 -0.040 0.000 0.929 269 K CB -0.554 31.918 32.500 -0.046 0.000 0.713 269 K HN 0.354 nan 8.250 nan 0.000 0.439 270 A N 1.809 124.597 122.820 -0.053 0.000 1.877 270 A HA -0.148 4.172 4.320 0.000 0.000 0.216 270 A C 2.167 179.734 177.584 -0.029 0.000 1.186 270 A CA 1.435 53.447 52.037 -0.042 0.000 0.620 270 A CB -0.444 18.520 19.000 -0.060 0.000 0.822 270 A HN 0.287 nan 8.150 nan 0.000 0.443 271 I N 0.098 120.643 120.570 -0.042 0.000 2.252 271 I HA -0.165 4.005 4.170 0.000 0.000 0.245 271 I C 2.511 178.608 176.117 -0.032 0.000 1.102 271 I CA 1.985 63.260 61.300 -0.041 0.000 1.385 271 I CB -1.999 35.960 38.000 -0.069 0.000 1.064 271 I HN 0.255 nan 8.210 nan 0.000 0.414 272 T N 0.498 115.041 114.554 -0.019 0.000 2.708 272 T HA -0.257 4.093 4.350 0.000 0.000 0.266 272 T C 1.861 176.575 174.700 0.023 0.000 1.037 272 T CA 1.655 63.764 62.100 0.014 0.000 1.146 272 T CB -0.283 68.603 68.868 0.030 0.000 0.865 272 T HN 0.399 nan 8.240 nan 0.000 0.435 273 Q N 0.920 120.729 119.800 0.014 0.000 2.096 273 Q HA -0.177 4.164 4.340 0.000 0.000 0.204 273 Q C 2.486 178.501 176.000 0.025 0.000 0.982 273 Q CA 1.390 57.206 55.803 0.022 0.000 0.850 273 Q CB -0.106 28.639 28.738 0.012 0.000 0.901 273 Q HN 0.407 nan 8.270 nan 0.000 0.422 274 R N -0.196 120.315 120.500 0.017 0.000 2.073 274 R HA -0.127 4.214 4.340 0.000 0.000 0.234 274 R C 2.237 178.557 176.300 0.033 0.000 1.134 274 R CA 1.511 57.624 56.100 0.023 0.000 0.952 274 R CB -0.463 29.846 30.300 0.016 0.000 0.850 274 R HN 0.313 nan 8.270 nan 0.000 0.433 275 V N 1.090 121.021 119.914 0.028 0.000 2.515 275 V HA -0.176 3.944 4.120 0.000 0.000 0.250 275 V C 2.185 178.321 176.094 0.071 0.000 1.058 275 V CA 1.560 63.891 62.300 0.053 0.000 1.064 275 V CB -0.183 31.667 31.823 0.045 0.000 0.675 275 V HN 0.340 nan 8.190 nan 0.000 0.461 276 I N -0.545 120.058 120.570 0.056 0.000 2.179 276 I HA -0.265 3.905 4.170 0.000 0.000 0.242 276 I C 2.318 178.454 176.117 0.032 0.000 1.088 276 I CA 1.758 63.086 61.300 0.046 0.000 1.357 276 I CB -0.293 37.737 38.000 0.049 0.000 1.051 276 I HN 0.281 nan 8.210 nan 0.000 0.409 277 L N 0.401 121.645 121.223 0.034 0.000 2.046 277 L HA -0.225 4.115 4.340 0.000 0.000 0.208 277 L C 2.593 179.481 176.870 0.031 0.000 1.077 277 L CA 1.168 56.024 54.840 0.027 0.000 0.747 277 L CB -0.524 41.556 42.059 0.034 0.000 0.896 277 L HN 0.155 nan 8.230 nan 0.000 0.432 278 K N 0.599 121.030 120.400 0.053 0.000 2.057 278 K HA -0.115 4.205 4.320 0.000 0.000 0.207 278 K C 2.015 178.662 176.600 0.078 0.000 1.049 278 K CA 1.619 57.951 56.287 0.076 0.000 0.931 278 K CB -0.390 32.170 32.500 0.099 0.000 0.714 278 K HN 0.227 nan 8.250 nan 0.000 0.440 279 A N 0.442 123.311 122.820 0.081 0.000 1.898 279 A HA -0.015 4.306 4.320 0.000 0.000 0.216 279 A C 2.370 179.910 177.584 -0.074 0.000 1.181 279 A CA 1.990 54.081 52.037 0.089 0.000 0.620 279 A CB -1.066 17.983 19.000 0.082 0.000 0.819 279 A HN 0.393 nan 8.150 nan 0.000 0.442 280 A N -0.852 121.920 122.820 -0.081 0.000 1.933 280 A HA -0.201 4.120 4.320 0.000 0.000 0.218 280 A C 2.147 179.589 177.584 -0.236 0.000 1.175 280 A CA 2.152 54.099 52.037 -0.152 0.000 0.628 280 A CB -0.517 18.422 19.000 -0.102 0.000 0.814 280 A HN 0.582 nan 8.150 nan 0.000 0.444 281 Q N -0.212 119.500 119.800 -0.146 0.000 2.020 281 Q HA -0.045 4.296 4.340 0.000 0.000 0.202 281 Q C 2.005 177.885 176.000 -0.200 0.000 0.982 281 Q CA 2.378 58.115 55.803 -0.109 0.000 0.838 281 Q CB -0.997 27.777 28.738 0.061 0.000 0.899 281 Q HN 0.467 nan 8.270 nan 0.000 0.423 282 G N -0.278 108.376 108.800 -0.244 0.000 2.432 282 G HA2 -0.180 3.780 3.960 0.000 0.000 0.219 282 G HA3 -0.180 3.780 3.960 0.000 0.000 0.219 282 G C 1.445 175.836 174.900 -0.848 0.000 1.135 282 G CA 0.903 45.717 45.100 -0.478 0.000 0.767 282 G HN 0.526 nan 8.290 nan 0.000 0.550 283 A N 0.673 122.998 122.820 -0.825 0.000 1.873 283 A HA 0.083 4.403 4.320 0.000 0.000 0.215 283 A C 2.466 179.834 177.584 -0.360 0.000 1.186 283 A CA 1.712 53.436 52.037 -0.522 0.000 0.616 283 A CB -0.322 18.482 19.000 -0.328 0.000 0.823 283 A HN 0.368 nan 8.150 nan 0.000 0.442 284 M N -1.788 117.532 119.600 -0.466 0.000 2.156 284 M HA 0.007 4.488 4.480 0.000 0.000 0.264 284 M C 0.461 176.503 176.300 -0.430 0.000 1.067 284 M CA 1.000 55.976 55.300 -0.540 0.000 1.131 284 M CB -0.330 31.732 32.600 -0.897 0.000 1.368 284 M HN 0.474 nan 8.290 nan 0.000 0.416 285 Y N 0.000 120.248 120.300 -0.087 0.000 2.660 285 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 285 Y CA 0.000 58.069 58.100 -0.053 0.000 1.940 285 Y CB 0.000 38.437 38.460 -0.039 0.000 1.050 285 Y HN 0.000 nan 8.280 nan 0.000 0.758