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 1vdd_1_B DATA FIRST_RESID 2 DATA SEQUENCE KYPPSLVSLI RELSRLPGIG PKSAQRLAFH LFEQPREDIE RLASALLEAK DATA SEQUENCE RDLHVCPICF NITDAEKCDV CADPSRDQRT ICVVEEPGDV IALERSGEYR DATA SEQUENCE GLYHVLHGVL SPMNGVGPDK LHIKPLLPRV GQGMEVILAT GTTVEGDATA DATA SEQUENCE LYLQRLLEPL GAAISRIAYG VPVGGSLEYT DEVTLGRALT GRQTVSKP 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.286 176.600 -0.523 0.000 0.988 2 K CA 0.000 56.117 56.287 -0.284 0.000 0.838 2 K CB 0.000 32.398 32.500 -0.170 0.000 1.064 3 Y N 0.322 120.626 120.300 0.008 0.000 2.652 3 Y HA 0.135 4.672 4.550 -0.022 0.000 0.275 3 Y C -1.624 174.278 175.900 0.004 0.000 1.133 3 Y CA -0.220 57.883 58.100 0.004 0.000 1.246 3 Y CB -0.456 38.007 38.460 0.005 0.000 1.334 3 Y HN 0.380 nan 8.280 nan 0.000 0.493 4 P HA 0.003 nan 4.420 nan 0.000 0.258 4 P C -2.234 175.099 177.300 0.055 0.000 1.187 4 P CA -0.554 62.604 63.100 0.097 0.000 0.767 4 P CB 1.170 32.920 31.700 0.083 0.000 0.770 5 P HA -0.167 nan 4.420 nan 0.000 0.218 5 P C 1.232 178.542 177.300 0.017 0.000 1.146 5 P CA 1.304 64.420 63.100 0.026 0.000 0.813 5 P CB -0.117 31.601 31.700 0.029 0.000 0.778 6 S N -0.162 115.554 115.700 0.028 0.000 2.387 6 S HA -0.025 4.431 4.470 -0.023 0.000 0.226 6 S C 1.990 176.599 174.600 0.014 0.000 1.026 6 S CA 0.467 58.683 58.200 0.026 0.000 0.972 6 S CB -0.958 62.269 63.200 0.046 0.000 0.814 6 S HN 0.126 nan 8.310 nan 0.000 0.477 7 L N 1.477 122.705 121.223 0.009 0.000 2.072 7 L HA -0.060 4.266 4.340 -0.023 0.000 0.205 7 L C 2.216 179.046 176.870 -0.067 0.000 1.079 7 L CA 1.071 55.892 54.840 -0.031 0.000 0.752 7 L CB -0.370 41.673 42.059 -0.027 0.000 0.906 7 L HN 0.207 nan 8.230 nan 0.000 0.436 8 V N -0.837 119.048 119.914 -0.049 0.000 2.223 8 V HA -0.319 3.787 4.120 -0.023 0.000 0.244 8 V C 2.684 178.748 176.094 -0.049 0.000 1.045 8 V CA 2.018 64.282 62.300 -0.061 0.000 1.000 8 V CB -0.668 31.127 31.823 -0.048 0.000 0.635 8 V HN 0.559 nan 8.190 nan 0.000 0.445 9 S N -0.315 115.368 115.700 -0.028 0.000 2.392 9 S HA -0.228 4.228 4.470 -0.023 0.000 0.232 9 S C 2.020 176.606 174.600 -0.024 0.000 1.041 9 S CA 2.062 60.250 58.200 -0.020 0.000 1.026 9 S CB -0.421 62.775 63.200 -0.007 0.000 0.845 9 S HN 0.434 nan 8.310 nan 0.000 0.465 10 L N 0.646 121.852 121.223 -0.028 0.000 2.109 10 L HA 0.023 4.350 4.340 -0.023 0.000 0.207 10 L C 2.083 178.923 176.870 -0.050 0.000 1.086 10 L CA 1.509 56.331 54.840 -0.030 0.000 0.760 10 L CB -1.042 41.004 42.059 -0.022 0.000 0.910 10 L HN 0.328 nan 8.230 nan 0.000 0.437 11 I N 0.275 120.799 120.570 -0.076 0.000 2.142 11 I HA -0.275 3.882 4.170 -0.023 0.000 0.240 11 I C 2.742 178.823 176.117 -0.061 0.000 1.078 11 I CA 1.128 62.373 61.300 -0.091 0.000 1.343 11 I CB -1.201 36.727 38.000 -0.121 0.000 1.046 11 I HN 0.347 nan 8.210 nan 0.000 0.405 12 R N 0.714 121.183 120.500 -0.052 0.000 2.122 12 R HA -0.226 4.100 4.340 -0.023 0.000 0.236 12 R C 2.188 178.470 176.300 -0.030 0.000 1.129 12 R CA 1.922 57.998 56.100 -0.038 0.000 0.925 12 R CB -0.095 30.186 30.300 -0.032 0.000 0.850 12 R HN 0.330 nan 8.270 nan 0.000 0.431 13 E N 0.538 120.723 120.200 -0.025 0.000 2.118 13 E HA -0.216 4.121 4.350 -0.023 0.000 0.195 13 E C 2.120 178.710 176.600 -0.017 0.000 0.992 13 E CA 1.144 57.534 56.400 -0.017 0.000 0.804 13 E CB -0.254 29.438 29.700 -0.012 0.000 0.741 13 E HN 0.442 nan 8.360 nan 0.000 0.458 14 L N 1.075 122.284 121.223 -0.022 0.000 2.072 14 L HA -0.114 4.212 4.340 -0.023 0.000 0.205 14 L C 2.436 179.293 176.870 -0.022 0.000 1.079 14 L CA 1.330 56.158 54.840 -0.020 0.000 0.752 14 L CB -0.425 41.619 42.059 -0.025 0.000 0.906 14 L HN 0.116 nan 8.230 nan 0.000 0.436 15 S N -0.658 115.024 115.700 -0.030 0.000 2.595 15 S HA -0.170 4.286 4.470 -0.023 0.000 0.235 15 S C 1.904 176.492 174.600 -0.022 0.000 0.974 15 S CA 0.532 58.715 58.200 -0.029 0.000 0.942 15 S CB -0.357 62.821 63.200 -0.036 0.000 0.766 15 S HN 0.358 nan 8.310 nan 0.000 0.536 16 R N 0.260 120.749 120.500 -0.018 0.000 2.161 16 R HA 0.298 4.624 4.340 -0.023 0.000 0.213 16 R C 0.295 176.588 176.300 -0.011 0.000 1.055 16 R CA 0.055 56.147 56.100 -0.014 0.000 0.996 16 R CB -0.152 30.141 30.300 -0.011 0.000 0.901 16 R HN 0.410 nan 8.270 nan 0.000 0.456 17 L N 4.063 125.279 121.223 -0.010 0.000 2.490 17 L HA 0.146 4.472 4.340 -0.023 0.000 0.274 17 L C -1.841 175.023 176.870 -0.010 0.000 1.201 17 L CA -1.679 53.156 54.840 -0.008 0.000 0.869 17 L CB 0.400 42.455 42.059 -0.006 0.000 1.123 17 L HN 0.086 nan 8.230 nan 0.000 0.484 18 P HA 0.054 nan 4.420 nan 0.000 0.267 18 P C 0.664 177.957 177.300 -0.011 0.000 1.205 18 P CA 0.602 63.696 63.100 -0.010 0.000 0.765 18 P CB 1.330 33.025 31.700 -0.009 0.000 0.828 19 G N 3.389 112.182 108.800 -0.012 0.000 2.279 19 G HA2 -0.220 3.726 3.960 -0.023 0.000 0.223 19 G HA3 -0.220 3.726 3.960 -0.023 0.000 0.223 19 G C 0.120 175.012 174.900 -0.014 0.000 1.015 19 G CA 0.120 45.212 45.100 -0.013 0.000 0.621 19 G HN 0.752 nan 8.290 nan 0.000 0.506 20 I N 0.581 121.142 120.570 -0.014 0.000 2.339 20 I HA 0.790 4.946 4.170 -0.023 0.000 0.290 20 I C 0.576 176.681 176.117 -0.019 0.000 0.994 20 I CA -0.302 60.988 61.300 -0.016 0.000 1.191 20 I CB 1.341 39.331 38.000 -0.016 0.000 1.343 20 I HN 0.263 nan 8.210 nan 0.000 0.458 21 G N 5.776 114.563 108.800 -0.020 0.000 2.557 21 G HA2 0.454 4.400 3.960 -0.023 0.000 0.292 21 G HA3 0.454 4.400 3.960 -0.023 0.000 0.292 21 G C -2.010 172.872 174.900 -0.029 0.000 1.237 21 G CA -1.473 43.614 45.100 -0.022 0.000 0.978 21 G HN 0.513 nan 8.290 nan 0.000 0.498 22 P HA -0.201 nan 4.420 nan 0.000 0.214 22 P C 1.878 179.150 177.300 -0.047 0.000 1.169 22 P CA 1.787 64.862 63.100 -0.042 0.000 0.908 22 P CB 0.132 31.809 31.700 -0.038 0.000 0.791 23 K N -0.533 119.847 120.400 -0.033 0.000 2.001 23 K HA -0.193 4.114 4.320 -0.023 0.000 0.214 23 K C 2.369 178.952 176.600 -0.027 0.000 1.050 23 K CA 2.188 58.459 56.287 -0.026 0.000 0.934 23 K CB -0.877 31.616 32.500 -0.012 0.000 0.718 23 K HN -0.038 nan 8.250 nan 0.000 0.443 24 S N -0.173 115.513 115.700 -0.023 0.000 2.374 24 S HA -0.181 4.276 4.470 -0.023 0.000 0.227 24 S C 1.926 176.508 174.600 -0.029 0.000 1.037 24 S CA 1.454 59.643 58.200 -0.019 0.000 1.024 24 S CB -0.344 62.846 63.200 -0.017 0.000 0.861 24 S HN 0.503 nan 8.310 nan 0.000 0.456 25 A N 0.836 123.630 122.820 -0.044 0.000 1.873 25 A HA -0.146 4.161 4.320 -0.023 0.000 0.215 25 A C 2.160 179.682 177.584 -0.103 0.000 1.186 25 A CA 1.789 53.791 52.037 -0.058 0.000 0.616 25 A CB -1.038 17.925 19.000 -0.060 0.000 0.823 25 A HN 0.727 nan 8.150 nan 0.000 0.442 26 Q N -0.389 119.328 119.800 -0.139 0.000 2.096 26 Q HA -0.268 4.058 4.340 -0.023 0.000 0.204 26 Q C 2.298 178.138 176.000 -0.267 0.000 0.982 26 Q CA 2.033 57.671 55.803 -0.274 0.000 0.850 26 Q CB -0.191 28.407 28.738 -0.233 0.000 0.901 26 Q HN 0.677 nan 8.270 nan 0.000 0.422 27 R N -0.041 120.416 120.500 -0.071 0.000 2.096 27 R HA -0.126 4.200 4.340 -0.023 0.000 0.235 27 R C 2.254 178.604 176.300 0.083 0.000 1.127 27 R CA 1.309 57.439 56.100 0.050 0.000 0.968 27 R CB -0.213 30.117 30.300 0.051 0.000 0.861 27 R HN 0.351 nan 8.270 nan 0.000 0.440 28 L N 0.116 121.360 121.223 0.036 0.000 2.141 28 L HA -0.068 4.258 4.340 -0.023 0.000 0.209 28 L C 2.608 179.546 176.870 0.113 0.000 1.094 28 L CA 1.048 55.948 54.840 0.100 0.000 0.763 28 L CB -0.381 41.710 42.059 0.053 0.000 0.908 28 L HN 0.342 nan 8.230 nan 0.000 0.437 29 A N -0.106 122.702 122.820 -0.020 0.000 1.873 29 A HA -0.180 4.126 4.320 -0.023 0.000 0.215 29 A C 2.093 179.737 177.584 0.100 0.000 1.186 29 A CA 1.313 53.314 52.037 -0.060 0.000 0.616 29 A CB -0.888 17.942 19.000 -0.284 0.000 0.823 29 A HN 0.368 nan 8.150 nan 0.000 0.442 30 F N -1.216 118.788 119.950 0.089 0.000 2.451 30 F HA -0.153 4.362 4.527 -0.021 0.000 0.299 30 F C 2.300 178.222 175.800 0.203 0.000 1.101 30 F CA 1.020 59.084 58.000 0.107 0.000 1.436 30 F CB -0.100 38.925 39.000 0.043 0.000 1.074 30 F HN 0.551 nan 8.300 nan 0.000 0.553 31 H N 0.421 119.652 119.070 0.269 0.000 2.384 31 H HA -0.009 4.533 4.556 -0.023 0.000 0.300 31 H C 1.956 177.382 175.328 0.163 0.000 1.057 31 H CA 1.377 57.533 56.048 0.180 0.000 1.370 31 H CB -0.355 29.474 29.762 0.111 0.000 1.417 31 H HN 0.173 nan 8.280 nan 0.000 0.527 32 L N -0.539 120.641 121.223 -0.071 0.000 2.191 32 L HA -0.109 4.217 4.340 -0.023 0.000 0.212 32 L C 2.061 178.925 176.870 -0.009 0.000 1.103 32 L CA 0.918 55.681 54.840 -0.130 0.000 0.769 32 L CB -0.497 41.568 42.059 0.011 0.000 0.908 32 L HN 0.260 nan 8.230 nan 0.000 0.438 33 F N 1.814 121.758 119.950 -0.009 0.000 2.051 33 F HA -0.244 4.269 4.527 -0.023 0.000 0.296 33 F C 2.387 178.179 175.800 -0.013 0.000 1.122 33 F CA 1.761 59.781 58.000 0.033 0.000 1.201 33 F CB -0.224 38.857 39.000 0.134 0.000 0.978 33 F HN 0.203 nan 8.300 nan 0.000 0.472 34 E N 0.516 120.700 120.200 -0.027 0.000 2.382 34 E HA -0.020 4.316 4.350 -0.023 0.000 0.190 34 E C -0.203 176.306 176.600 -0.152 0.000 1.125 34 E CA -0.052 56.269 56.400 -0.132 0.000 0.929 34 E CB -0.403 29.316 29.700 0.032 0.000 1.053 34 E HN 0.405 nan 8.360 nan 0.000 0.475 35 Q N 1.973 121.655 119.800 -0.196 0.000 2.257 35 Q HA 0.393 4.719 4.340 -0.023 0.000 0.262 35 Q C -2.247 173.665 176.000 -0.147 0.000 0.997 35 Q CA -2.426 53.274 55.803 -0.171 0.000 0.873 35 Q CB 1.477 30.080 28.738 -0.225 0.000 1.312 35 Q HN 0.135 nan 8.270 nan 0.000 0.450 36 P HA 0.218 nan 4.420 nan 0.000 0.284 36 P C 0.350 177.608 177.300 -0.069 0.000 1.253 36 P CA -0.305 62.743 63.100 -0.087 0.000 0.800 36 P CB 1.488 33.151 31.700 -0.062 0.000 0.961 37 R N 2.191 122.653 120.500 -0.063 0.000 2.159 37 R HA -0.293 4.034 4.340 -0.023 0.000 0.249 37 R C 1.498 177.778 176.300 -0.033 0.000 1.136 37 R CA 2.514 58.588 56.100 -0.044 0.000 0.951 37 R CB -0.576 29.702 30.300 -0.036 0.000 0.876 37 R HN 0.387 nan 8.270 nan 0.000 0.440 38 E N 0.454 120.636 120.200 -0.029 0.000 2.136 38 E HA -0.234 4.102 4.350 -0.023 0.000 0.208 38 E C 1.653 178.242 176.600 -0.018 0.000 1.035 38 E CA 2.307 58.695 56.400 -0.021 0.000 0.838 38 E CB -0.333 29.356 29.700 -0.019 0.000 0.748 38 E HN 0.565 nan 8.360 nan 0.000 0.459 39 D N -0.617 119.768 120.400 -0.024 0.000 2.097 39 D HA -0.101 4.526 4.640 -0.023 0.000 0.197 39 D C 1.752 178.042 176.300 -0.017 0.000 0.984 39 D CA 0.727 54.716 54.000 -0.019 0.000 0.826 39 D CB -0.112 40.672 40.800 -0.027 0.000 0.973 39 D HN 0.108 nan 8.370 nan 0.000 0.460 40 I N 1.283 121.838 120.570 -0.026 0.000 2.264 40 I HA -0.184 3.973 4.170 -0.023 0.000 0.248 40 I C 1.931 178.043 176.117 -0.008 0.000 1.111 40 I CA 1.304 62.594 61.300 -0.018 0.000 1.382 40 I CB -1.018 36.969 38.000 -0.022 0.000 1.060 40 I HN 0.175 nan 8.210 nan 0.000 0.418 41 E N 0.248 120.442 120.200 -0.010 0.000 2.158 41 E HA -0.155 4.181 4.350 -0.023 0.000 0.191 41 E C 2.291 178.889 176.600 -0.002 0.000 0.982 41 E CA 0.420 56.817 56.400 -0.005 0.000 0.823 41 E CB -0.078 29.618 29.700 -0.007 0.000 0.766 41 E HN 0.393 nan 8.360 nan 0.000 0.468 42 R N 0.848 121.346 120.500 -0.003 0.000 2.115 42 R HA -0.014 4.312 4.340 -0.023 0.000 0.226 42 R C 2.344 178.646 176.300 0.003 0.000 1.100 42 R CA 0.421 56.521 56.100 0.000 0.000 0.980 42 R CB 0.018 30.318 30.300 -0.000 0.000 0.875 42 R HN 0.168 nan 8.270 nan 0.000 0.445 43 L N -0.117 121.109 121.223 0.004 0.000 1.993 43 L HA -0.037 4.289 4.340 -0.023 0.000 0.206 43 L C 2.216 179.090 176.870 0.007 0.000 1.074 43 L CA 1.582 56.427 54.840 0.009 0.000 0.746 43 L CB -0.583 41.483 42.059 0.012 0.000 0.896 43 L HN 0.268 nan 8.230 nan 0.000 0.435 44 A N -1.040 121.783 122.820 0.006 0.000 2.084 44 A HA -0.260 4.047 4.320 -0.023 0.000 0.221 44 A C 2.417 180.004 177.584 0.005 0.000 1.161 44 A CA 2.056 54.096 52.037 0.006 0.000 0.653 44 A CB -0.708 18.295 19.000 0.005 0.000 0.802 44 A HN 0.584 nan 8.150 nan 0.000 0.457 45 S N -0.733 114.969 115.700 0.004 0.000 2.348 45 S HA 0.076 4.532 4.470 -0.023 0.000 0.219 45 S C 2.262 176.865 174.600 0.005 0.000 1.033 45 S CA 1.323 59.526 58.200 0.004 0.000 0.974 45 S CB -0.523 62.679 63.200 0.003 0.000 0.868 45 S HN 0.866 nan 8.310 nan 0.000 0.459 46 A N 1.767 124.589 122.820 0.005 0.000 1.917 46 A HA -0.055 4.251 4.320 -0.023 0.000 0.219 46 A C 2.163 179.750 177.584 0.005 0.000 1.182 46 A CA 1.696 53.736 52.037 0.005 0.000 0.633 46 A CB -0.999 18.004 19.000 0.005 0.000 0.819 46 A HN 0.574 nan 8.150 nan 0.000 0.448 47 L N -0.812 120.415 121.223 0.006 0.000 1.933 47 L HA -0.246 4.080 4.340 -0.023 0.000 0.220 47 L C 2.621 179.495 176.870 0.008 0.000 1.078 47 L CA 1.831 56.675 54.840 0.007 0.000 0.773 47 L CB -0.773 41.290 42.059 0.008 0.000 0.890 47 L HN 0.398 nan 8.230 nan 0.000 0.434 48 L N -0.666 120.562 121.223 0.008 0.000 2.129 48 L HA -0.268 4.058 4.340 -0.023 0.000 0.212 48 L C 2.562 179.439 176.870 0.011 0.000 1.087 48 L CA 1.340 56.186 54.840 0.010 0.000 0.757 48 L CB -0.613 41.451 42.059 0.009 0.000 0.896 48 L HN 0.390 nan 8.230 nan 0.000 0.434 49 E N 0.229 120.434 120.200 0.009 0.000 2.047 49 E HA -0.222 4.114 4.350 -0.023 0.000 0.191 49 E C 2.322 178.929 176.600 0.011 0.000 0.987 49 E CA 1.097 57.503 56.400 0.010 0.000 0.799 49 E CB -0.039 29.666 29.700 0.007 0.000 0.752 49 E HN 0.468 nan 8.360 nan 0.000 0.449 50 A N 1.461 124.286 122.820 0.008 0.000 1.908 50 A HA -0.207 4.100 4.320 -0.023 0.000 0.218 50 A C 2.106 179.698 177.584 0.013 0.000 1.181 50 A CA 1.437 53.477 52.037 0.005 0.000 0.627 50 A CB -0.416 18.585 19.000 0.002 0.000 0.818 50 A HN 0.022 nan 8.150 nan 0.000 0.445 51 K N 0.103 120.513 120.400 0.016 0.000 2.057 51 K HA -0.145 4.161 4.320 -0.023 0.000 0.207 51 K C 2.206 178.825 176.600 0.032 0.000 1.049 51 K CA 1.659 57.959 56.287 0.023 0.000 0.931 51 K CB -0.441 32.071 32.500 0.019 0.000 0.714 51 K HN 0.577 nan 8.250 nan 0.000 0.440 52 R N 0.548 121.065 120.500 0.029 0.000 2.075 52 R HA -0.131 4.195 4.340 -0.023 0.000 0.230 52 R C 1.441 177.776 176.300 0.058 0.000 1.140 52 R CA 2.138 58.259 56.100 0.036 0.000 0.928 52 R CB -0.185 30.130 30.300 0.026 0.000 0.834 52 R HN 0.106 nan 8.270 nan 0.000 0.429 53 D N 0.257 120.686 120.400 0.049 0.000 2.194 53 D HA -0.024 4.602 4.640 -0.023 0.000 0.204 53 D C 0.112 176.446 176.300 0.056 0.000 0.964 53 D CA 0.503 54.542 54.000 0.065 0.000 0.846 53 D CB -0.018 40.799 40.800 0.029 0.000 0.962 53 D HN 0.066 nan 8.370 nan 0.000 0.490 54 L N 1.746 122.972 121.223 0.005 0.000 2.319 54 L HA 0.241 4.567 4.340 -0.023 0.000 0.280 54 L C 0.211 177.074 176.870 -0.012 0.000 1.099 54 L CA 0.041 54.836 54.840 -0.075 0.000 0.828 54 L CB 0.109 42.139 42.059 -0.047 0.000 1.150 54 L HN 0.169 nan 8.230 nan 0.000 0.442 55 H N 0.514 119.586 119.070 0.003 0.000 2.966 55 H HA 0.689 5.230 4.556 -0.024 0.000 0.330 55 H C -1.119 174.206 175.328 -0.005 0.000 1.292 55 H CA -1.215 54.833 56.048 -0.000 0.000 1.127 55 H CB 1.030 30.785 29.762 -0.012 0.000 1.863 55 H HN 0.179 nan 8.280 nan 0.000 0.543 56 V N 1.118 121.129 119.914 0.162 0.000 2.498 56 V HA 0.176 4.282 4.120 -0.023 0.000 0.279 56 V C 0.355 176.453 176.094 0.007 0.000 1.048 56 V CA -0.557 61.782 62.300 0.065 0.000 0.967 56 V CB 0.472 32.331 31.823 0.059 0.000 0.988 56 V HN 1.050 nan 8.190 nan 0.000 0.473 57 C N 9.822 129.056 119.300 -0.108 0.000 2.642 57 C HA 0.291 4.737 4.460 -0.023 0.000 0.420 57 C C -0.404 174.262 174.990 -0.540 0.000 1.349 57 C CA -0.925 57.983 59.018 -0.183 0.000 1.821 57 C CB 0.460 28.119 27.740 -0.135 0.000 2.637 57 C HN 0.860 nan 8.230 nan 0.000 0.605 58 P HA -0.039 nan 4.420 nan 0.000 0.237 58 P C 1.152 178.174 177.300 -0.463 0.000 1.178 58 P CA 1.049 63.842 63.100 -0.511 0.000 0.766 58 P CB 0.080 31.651 31.700 -0.215 0.000 0.876 59 I N 0.468 120.837 120.570 -0.335 0.000 3.700 59 I HA 0.038 4.194 4.170 -0.023 0.000 0.232 59 I C 1.483 177.601 176.117 0.002 0.000 1.033 59 I CA 0.264 61.503 61.300 -0.102 0.000 1.525 59 I CB -1.599 36.389 38.000 -0.020 0.000 1.411 59 I HN 0.053 nan 8.210 nan 0.000 0.458 60 C N 0.499 119.822 119.300 0.039 0.000 2.319 60 C HA 0.535 4.981 4.460 -0.023 0.000 0.335 60 C C 0.404 175.381 174.990 -0.021 0.000 1.274 60 C CA -0.815 58.321 59.018 0.195 0.000 1.806 60 C CB -0.478 27.400 27.740 0.231 0.000 2.329 60 C HN 0.275 nan 8.230 nan 0.000 0.524 61 F N 2.811 122.651 119.950 -0.184 0.000 2.783 61 F HA 0.205 4.723 4.527 -0.015 0.000 0.338 61 F C 1.231 177.035 175.800 0.005 0.000 1.178 61 F CA 0.078 57.998 58.000 -0.134 0.000 1.343 61 F CB -1.519 37.281 39.000 -0.334 0.000 1.496 61 F HN 0.764 nan 8.300 nan 0.000 0.583 62 N N 0.495 119.231 118.700 0.061 0.000 2.292 62 N HA 0.265 4.991 4.740 -0.023 0.000 0.278 62 N C -0.700 174.815 175.510 0.008 0.000 1.289 62 N CA 0.018 53.076 53.050 0.014 0.000 0.934 62 N CB 0.407 38.880 38.487 -0.024 0.000 1.069 62 N HN -0.005 nan 8.380 nan 0.000 0.513 63 I N -0.130 120.413 120.570 -0.045 0.000 2.406 63 I HA 0.370 4.526 4.170 -0.023 0.000 0.290 63 I C -0.428 175.605 176.117 -0.141 0.000 0.999 63 I CA 0.001 61.254 61.300 -0.079 0.000 1.124 63 I CB 1.224 39.191 38.000 -0.055 0.000 1.289 63 I HN 0.703 nan 8.210 nan 0.000 0.441 64 T N 0.462 114.854 114.554 -0.272 0.000 2.739 64 T HA 0.426 4.762 4.350 -0.023 0.000 0.303 64 T C -0.134 174.247 174.700 -0.531 0.000 1.389 64 T CA -0.664 61.260 62.100 -0.294 0.000 1.001 64 T CB 1.726 70.481 68.868 -0.187 0.000 1.436 64 T HN 0.439 nan 8.240 nan 0.000 0.500 65 D N 0.431 120.681 120.400 -0.249 0.000 2.394 65 D HA 0.339 4.965 4.640 -0.023 0.000 0.226 65 D C 1.248 177.626 176.300 0.131 0.000 0.990 65 D CA 0.386 54.329 54.000 -0.095 0.000 0.902 65 D CB -0.763 40.023 40.800 -0.023 0.000 1.038 65 D HN 0.869 nan 8.370 nan 0.000 0.499 66 A N 1.066 123.920 122.820 0.057 0.000 2.346 66 A HA 0.090 4.396 4.320 -0.023 0.000 0.255 66 A C 1.244 178.932 177.584 0.172 0.000 1.113 66 A CA -0.154 51.939 52.037 0.093 0.000 0.798 66 A CB 0.262 19.284 19.000 0.037 0.000 1.073 66 A HN 0.044 nan 8.150 nan 0.000 0.502 67 E N -0.181 120.076 120.200 0.094 0.000 2.268 67 E HA -0.055 4.282 4.350 -0.023 0.000 0.195 67 E C -0.229 176.406 176.600 0.059 0.000 0.995 67 E CA 1.035 57.472 56.400 0.062 0.000 0.836 67 E CB 0.027 29.732 29.700 0.010 0.000 0.763 67 E HN 0.472 nan 8.360 nan 0.000 0.491 68 K N 0.357 120.784 120.400 0.045 0.000 2.525 68 K HA 0.196 4.502 4.320 -0.023 0.000 0.254 68 K C -0.444 176.162 176.600 0.011 0.000 0.934 68 K CA -0.575 55.722 56.287 0.017 0.000 0.802 68 K CB 2.272 34.774 32.500 0.004 0.000 1.295 68 K HN 0.079 nan 8.250 nan 0.000 0.433 69 C N 0.340 119.638 119.300 -0.003 0.000 2.563 69 C HA -0.000 4.446 4.460 -0.023 0.000 0.411 69 C C 1.681 176.679 174.990 0.013 0.000 1.386 69 C CA 0.006 59.021 59.018 -0.005 0.000 1.703 69 C CB -0.232 27.508 27.740 -0.000 0.000 2.596 69 C HN 1.059 nan 8.230 nan 0.000 0.605 70 D N 1.768 122.173 120.400 0.008 0.000 2.203 70 D HA -0.157 4.470 4.640 -0.023 0.000 0.199 70 D C 1.645 177.966 176.300 0.036 0.000 0.997 70 D CA 1.992 56.002 54.000 0.016 0.000 0.863 70 D CB 0.177 40.983 40.800 0.010 0.000 0.928 70 D HN 0.566 nan 8.370 nan 0.000 0.458 71 V N -0.149 119.801 119.914 0.060 0.000 2.223 71 V HA -0.336 3.770 4.120 -0.023 0.000 0.244 71 V C 2.812 178.953 176.094 0.079 0.000 1.045 71 V CA 1.795 64.159 62.300 0.107 0.000 1.000 71 V CB -0.857 31.091 31.823 0.208 0.000 0.635 71 V HN 0.468 nan 8.190 nan 0.000 0.445 72 C N 0.403 119.747 119.300 0.073 0.000 2.401 72 C HA -0.146 4.301 4.460 -0.023 0.000 0.276 72 C C 3.135 178.142 174.990 0.029 0.000 1.233 72 C CA 0.861 59.909 59.018 0.051 0.000 1.753 72 C CB -1.515 26.250 27.740 0.041 0.000 2.029 72 C HN 0.666 nan 8.230 nan 0.000 0.478 73 A N 0.099 122.934 122.820 0.024 0.000 1.858 73 A HA -0.148 4.158 4.320 -0.023 0.000 0.216 73 A C 1.146 178.738 177.584 0.012 0.000 1.190 73 A CA 1.546 53.592 52.037 0.015 0.000 0.617 73 A CB -0.720 18.288 19.000 0.013 0.000 0.827 73 A HN 0.582 nan 8.150 nan 0.000 0.443 74 D N 0.554 120.963 120.400 0.015 0.000 2.479 74 D HA 0.021 4.647 4.640 -0.023 0.000 0.257 74 D C -1.482 174.818 176.300 0.001 0.000 1.230 74 D CA -1.233 52.772 54.000 0.009 0.000 0.912 74 D CB 0.855 41.663 40.800 0.013 0.000 1.130 74 D HN 0.235 nan 8.370 nan 0.000 0.515 75 P HA -0.053 nan 4.420 nan 0.000 0.245 75 P C 0.657 177.948 177.300 -0.015 0.000 1.212 75 P CA 0.284 63.380 63.100 -0.008 0.000 0.774 75 P CB 0.130 31.827 31.700 -0.005 0.000 0.999 76 S N -1.819 113.871 115.700 -0.016 0.000 2.605 76 S HA 0.186 4.642 4.470 -0.023 0.000 0.217 76 S C 0.908 175.485 174.600 -0.039 0.000 0.958 76 S CA -0.538 57.648 58.200 -0.023 0.000 0.919 76 S CB -0.262 62.928 63.200 -0.017 0.000 0.780 76 S HN 0.019 nan 8.310 nan 0.000 0.507 77 R N 1.111 121.584 120.500 -0.045 0.000 2.553 77 R HA 0.368 4.695 4.340 -0.023 0.000 0.263 77 R C -0.820 175.421 176.300 -0.099 0.000 1.066 77 R CA -0.786 55.266 56.100 -0.081 0.000 1.135 77 R CB 0.299 30.556 30.300 -0.072 0.000 1.148 77 R HN 0.173 nan 8.270 nan 0.000 0.558 78 D N 1.057 121.361 120.400 -0.160 0.000 2.401 78 D HA -0.039 4.587 4.640 -0.023 0.000 0.254 78 D C 0.319 176.556 176.300 -0.106 0.000 1.192 78 D CA 0.411 54.325 54.000 -0.144 0.000 0.885 78 D CB 1.277 41.950 40.800 -0.212 0.000 1.147 78 D HN 0.271 nan 8.370 nan 0.000 0.478 79 Q N 2.640 122.402 119.800 -0.063 0.000 2.392 79 Q HA 0.148 4.474 4.340 -0.023 0.000 0.203 79 Q C 1.401 177.384 176.000 -0.028 0.000 0.917 79 Q CA 0.546 56.326 55.803 -0.037 0.000 0.939 79 Q CB 0.319 29.042 28.738 -0.024 0.000 1.063 79 Q HN 0.419 nan 8.270 nan 0.000 0.516 80 R N -0.884 119.595 120.500 -0.036 0.000 2.254 80 R HA 0.109 4.435 4.340 -0.023 0.000 0.195 80 R C 0.314 176.609 176.300 -0.009 0.000 0.957 80 R CA 0.979 57.067 56.100 -0.020 0.000 1.024 80 R CB 0.475 30.762 30.300 -0.020 0.000 0.952 80 R HN 0.148 nan 8.270 nan 0.000 0.484 81 T N -1.746 112.800 114.554 -0.014 0.000 2.856 81 T HA 0.573 4.909 4.350 -0.023 0.000 0.283 81 T C -0.158 174.576 174.700 0.057 0.000 1.008 81 T CA -0.694 61.425 62.100 0.033 0.000 0.997 81 T CB 1.740 70.658 68.868 0.084 0.000 0.992 81 T HN -0.078 nan 8.240 nan 0.000 0.454 82 I N 2.737 123.347 120.570 0.068 0.000 2.448 82 I HA 0.286 4.442 4.170 -0.023 0.000 0.281 82 I C -0.115 176.046 176.117 0.073 0.000 1.027 82 I CA -0.891 60.455 61.300 0.076 0.000 1.111 82 I CB 1.414 39.449 38.000 0.057 0.000 1.236 82 I HN 0.814 nan 8.210 nan 0.000 0.452 83 C N 8.124 127.450 119.300 0.044 0.000 2.349 83 C HA 0.412 4.858 4.460 -0.023 0.000 0.348 83 C C 0.487 175.547 174.990 0.118 0.000 1.223 83 C CA -0.274 58.725 59.018 -0.032 0.000 1.746 83 C CB -0.340 27.179 27.740 -0.368 0.000 2.360 83 C HN 0.501 nan 8.230 nan 0.000 0.533 84 V N 8.671 128.656 119.914 0.118 0.000 2.389 84 V HA 0.341 4.448 4.120 -0.023 0.000 0.264 84 V C 0.526 176.693 176.094 0.122 0.000 1.049 84 V CA 0.137 62.544 62.300 0.178 0.000 0.932 84 V CB 0.558 32.478 31.823 0.161 0.000 1.011 84 V HN 0.809 nan 8.190 nan 0.000 0.475 85 V N 2.145 122.131 119.914 0.119 0.000 3.103 85 V HA 0.588 4.694 4.120 -0.023 0.000 0.318 85 V C 0.700 176.805 176.094 0.020 0.000 1.114 85 V CA -0.576 61.753 62.300 0.048 0.000 1.020 85 V CB 1.973 33.807 31.823 0.019 0.000 1.085 85 V HN 0.669 nan 8.190 nan 0.000 0.446 86 E N 0.155 120.346 120.200 -0.014 0.000 2.122 86 E HA 0.137 4.473 4.350 -0.023 0.000 0.190 86 E C -0.128 176.415 176.600 -0.096 0.000 0.977 86 E CA 0.802 57.184 56.400 -0.030 0.000 0.820 86 E CB 0.319 30.004 29.700 -0.025 0.000 0.770 86 E HN 0.781 nan 8.360 nan 0.000 0.462 87 E N -0.969 119.156 120.200 -0.125 0.000 2.317 87 E HA 0.139 4.475 4.350 -0.023 0.000 0.270 87 E C -2.091 174.381 176.600 -0.212 0.000 0.885 87 E CA -2.298 53.981 56.400 -0.201 0.000 0.760 87 E CB 1.829 31.448 29.700 -0.134 0.000 1.227 87 E HN -0.247 nan 8.360 nan 0.000 0.434 88 P HA -0.190 nan 4.420 nan 0.000 0.217 88 P C 1.055 178.255 177.300 -0.166 0.000 1.148 88 P CA 1.487 64.461 63.100 -0.210 0.000 0.828 88 P CB 0.302 31.897 31.700 -0.175 0.000 0.783 89 G N 0.621 109.340 108.800 -0.135 0.000 2.422 89 G HA2 -0.234 3.712 3.960 -0.023 0.000 0.218 89 G HA3 -0.234 3.712 3.960 -0.023 0.000 0.218 89 G C 1.101 175.932 174.900 -0.114 0.000 1.146 89 G CA 0.853 45.889 45.100 -0.107 0.000 0.769 89 G HN 0.173 nan 8.290 nan 0.000 0.547 90 D N 0.398 120.728 120.400 -0.117 0.000 2.158 90 D HA -0.114 4.512 4.640 -0.023 0.000 0.197 90 D C 2.696 178.907 176.300 -0.149 0.000 0.995 90 D CA 0.811 54.749 54.000 -0.104 0.000 0.846 90 D CB -0.492 40.258 40.800 -0.083 0.000 0.941 90 D HN 0.253 nan 8.370 nan 0.000 0.456 91 V N 1.298 121.065 119.914 -0.246 0.000 2.223 91 V HA -0.239 3.868 4.120 -0.023 0.000 0.244 91 V C 2.523 178.417 176.094 -0.334 0.000 1.045 91 V CA 1.364 63.365 62.300 -0.497 0.000 1.000 91 V CB -0.553 30.931 31.823 -0.564 0.000 0.635 91 V HN 0.206 nan 8.190 nan 0.000 0.445 92 I N 0.659 121.100 120.570 -0.215 0.000 2.399 92 I HA -0.270 3.886 4.170 -0.023 0.000 0.254 92 I C 2.589 178.660 176.117 -0.077 0.000 1.146 92 I CA 1.419 62.645 61.300 -0.124 0.000 1.412 92 I CB -0.678 37.266 38.000 -0.093 0.000 1.076 92 I HN 0.331 nan 8.210 nan 0.000 0.432 93 A N 1.068 123.839 122.820 -0.081 0.000 1.930 93 A HA -0.077 4.229 4.320 -0.023 0.000 0.217 93 A C 2.240 179.814 177.584 -0.016 0.000 1.175 93 A CA 1.251 53.260 52.037 -0.046 0.000 0.627 93 A CB -0.547 18.422 19.000 -0.052 0.000 0.815 93 A HN 0.414 nan 8.150 nan 0.000 0.443 94 L N -0.967 120.253 121.223 -0.004 0.000 2.270 94 L HA 0.048 4.375 4.340 -0.023 0.000 0.210 94 L C 1.636 178.590 176.870 0.140 0.000 1.104 94 L CA 0.396 55.279 54.840 0.072 0.000 0.804 94 L CB -0.213 41.928 42.059 0.137 0.000 0.937 94 L HN 0.173 nan 8.230 nan 0.000 0.450 95 E N 0.402 120.662 120.200 0.099 0.000 2.438 95 E HA -0.015 4.321 4.350 -0.023 0.000 0.192 95 E C 1.416 178.057 176.600 0.068 0.000 1.110 95 E CA 0.200 56.672 56.400 0.121 0.000 0.893 95 E CB 0.238 29.968 29.700 0.050 0.000 0.990 95 E HN 0.325 nan 8.360 nan 0.000 0.490 96 R N -0.955 119.578 120.500 0.055 0.000 2.191 96 R HA 0.049 4.375 4.340 -0.023 0.000 0.187 96 R C 2.183 178.509 176.300 0.043 0.000 1.078 96 R CA 0.968 57.089 56.100 0.035 0.000 1.139 96 R CB -0.664 29.644 30.300 0.014 0.000 1.120 96 R HN 0.118 nan 8.270 nan 0.000 0.536 97 S N 0.191 115.920 115.700 0.047 0.000 2.488 97 S HA -0.112 4.344 4.470 -0.023 0.000 0.246 97 S C 1.683 176.321 174.600 0.062 0.000 0.992 97 S CA 1.436 59.664 58.200 0.047 0.000 0.963 97 S CB -0.471 62.756 63.200 0.045 0.000 0.754 97 S HN 0.585 nan 8.310 nan 0.000 0.519 98 G N 1.951 110.800 108.800 0.082 0.000 2.530 98 G HA2 -0.407 3.539 3.960 -0.023 0.000 0.247 98 G HA3 -0.407 3.539 3.960 -0.023 0.000 0.247 98 G C 0.465 175.426 174.900 0.101 0.000 1.067 98 G CA 0.590 45.741 45.100 0.085 0.000 0.650 98 G HN 0.671 nan 8.290 nan 0.000 0.531 99 E N -0.315 119.947 120.200 0.103 0.000 2.413 99 E HA 0.182 4.519 4.350 -0.023 0.000 0.204 99 E C -0.213 176.504 176.600 0.195 0.000 1.275 99 E CA 0.305 56.771 56.400 0.110 0.000 1.090 99 E CB -0.202 29.550 29.700 0.087 0.000 1.145 99 E HN 0.593 nan 8.360 nan 0.000 0.472 100 Y N 0.321 120.636 120.300 0.024 0.000 2.358 100 Y HA 0.170 4.708 4.550 -0.021 0.000 0.324 100 Y C -0.006 175.896 175.900 0.003 0.000 1.123 100 Y CA -1.233 56.870 58.100 0.005 0.000 1.067 100 Y CB 0.950 39.418 38.460 0.014 0.000 1.230 100 Y HN -0.097 nan 8.280 nan 0.000 0.429 101 R N 2.511 122.666 120.500 -0.575 0.000 2.508 101 R HA 0.511 4.837 4.340 -0.023 0.000 0.300 101 R C 0.541 176.453 176.300 -0.647 0.000 0.970 101 R CA 0.073 55.915 56.100 -0.430 0.000 1.102 101 R CB 0.574 30.735 30.300 -0.231 0.000 1.246 101 R HN 0.656 nan 8.270 nan 0.000 0.539 102 G N 1.128 109.064 108.800 -1.440 0.000 2.508 102 G HA2 0.425 4.371 3.960 -0.023 0.000 0.278 102 G HA3 0.425 4.371 3.960 -0.023 0.000 0.278 102 G C -0.313 174.282 174.900 -0.508 0.000 1.389 102 G CA -0.902 43.627 45.100 -0.950 0.000 1.050 102 G HN 0.043 nan 8.290 nan 0.000 0.522 103 L N -1.513 119.585 121.223 -0.209 0.000 2.448 103 L HA 0.552 4.878 4.340 -0.023 0.000 0.258 103 L C -0.676 176.105 176.870 -0.148 0.000 1.104 103 L CA -0.782 54.014 54.840 -0.072 0.000 0.800 103 L CB 1.044 43.119 42.059 0.027 0.000 1.241 103 L HN 0.457 nan 8.230 nan 0.000 0.472 104 Y N -2.162 118.264 120.300 0.210 0.000 2.665 104 Y HA 0.519 5.055 4.550 -0.023 0.000 0.336 104 Y C -0.761 175.280 175.900 0.235 0.000 1.085 104 Y CA -0.848 57.367 58.100 0.192 0.000 1.096 104 Y CB 1.616 40.156 38.460 0.132 0.000 1.301 104 Y HN 0.394 nan 8.280 nan 0.000 0.493 105 H N -0.285 118.961 119.070 0.293 0.000 3.181 105 H HA 0.569 5.111 4.556 -0.024 0.000 0.331 105 H C -1.969 173.483 175.328 0.206 0.000 0.988 105 H CA -0.646 55.546 56.048 0.240 0.000 1.449 105 H CB 0.920 30.799 29.762 0.195 0.000 1.749 105 H HN 0.419 nan 8.280 nan 0.000 0.501 106 V N 7.285 127.143 119.914 -0.094 0.000 2.461 106 V HA 0.072 4.178 4.120 -0.023 0.000 0.275 106 V C 1.379 177.438 176.094 -0.058 0.000 1.047 106 V CA -0.221 62.038 62.300 -0.068 0.000 0.955 106 V CB 1.063 32.839 31.823 -0.077 0.000 0.988 106 V HN 0.830 nan 8.190 nan 0.000 0.471 107 L N 2.935 124.168 121.223 0.017 0.000 2.249 107 L HA 0.167 4.493 4.340 -0.023 0.000 0.207 107 L C 0.714 177.707 176.870 0.205 0.000 1.090 107 L CA 0.411 55.307 54.840 0.093 0.000 0.802 107 L CB -0.284 41.825 42.059 0.084 0.000 0.947 107 L HN 0.891 nan 8.230 nan 0.000 0.453 108 H N -0.371 118.714 119.070 0.025 0.000 2.889 108 H HA 0.048 4.587 4.556 -0.029 0.000 0.324 108 H C 0.331 175.654 175.328 -0.008 0.000 1.274 108 H CA 0.593 56.660 56.048 0.031 0.000 1.176 108 H CB -1.388 28.435 29.762 0.101 0.000 1.479 108 H HN 0.565 nan 8.280 nan 0.000 0.438 109 G N -2.353 106.471 108.800 0.040 0.000 2.392 109 G HA2 0.347 4.293 3.960 -0.023 0.000 0.677 109 G HA3 0.347 4.293 3.960 -0.023 0.000 0.677 109 G C -0.599 174.301 174.900 -0.000 0.000 1.334 109 G CA -0.410 44.698 45.100 0.013 0.000 0.961 109 G HN 0.983 nan 8.290 nan 0.000 0.616 110 V N -1.043 118.864 119.914 -0.011 0.000 3.166 110 V HA 0.790 4.897 4.120 -0.023 0.000 0.317 110 V C 1.724 177.796 176.094 -0.036 0.000 1.136 110 V CA -0.683 61.609 62.300 -0.014 0.000 1.035 110 V CB 1.272 33.091 31.823 -0.007 0.000 1.110 110 V HN 0.950 nan 8.190 nan 0.000 0.450 111 L N 1.185 122.380 121.223 -0.047 0.000 1.925 111 L HA -0.019 4.307 4.340 -0.023 0.000 0.215 111 L C 1.702 178.534 176.870 -0.062 0.000 1.082 111 L CA 1.909 56.700 54.840 -0.082 0.000 0.764 111 L CB -0.634 41.357 42.059 -0.114 0.000 0.887 111 L HN 1.289 nan 8.230 nan 0.000 0.432 112 S N -1.493 114.182 115.700 -0.043 0.000 3.484 112 S HA -0.108 4.348 4.470 -0.023 0.000 0.384 112 S C -1.167 173.409 174.600 -0.041 0.000 0.932 112 S CA 0.260 58.441 58.200 -0.032 0.000 1.293 112 S CB -1.978 61.208 63.200 -0.024 0.000 0.919 112 S HN 0.349 nan 8.310 nan 0.000 0.540 113 P HA -0.279 nan 4.420 nan 0.000 0.202 113 P C 1.860 179.138 177.300 -0.037 0.000 1.121 113 P CA 1.604 64.673 63.100 -0.052 0.000 0.939 113 P CB -0.123 31.547 31.700 -0.050 0.000 0.761 114 M N 0.627 120.211 119.600 -0.026 0.000 2.192 114 M HA -0.196 4.270 4.480 -0.023 0.000 0.245 114 M C 1.421 177.709 176.300 -0.020 0.000 1.093 114 M CA 2.149 57.437 55.300 -0.020 0.000 1.058 114 M CB -1.829 30.762 32.600 -0.014 0.000 1.346 114 M HN 0.249 nan 8.290 nan 0.000 0.394 115 N N -0.077 118.610 118.700 -0.022 0.000 2.375 115 N HA 0.096 4.822 4.740 -0.023 0.000 0.220 115 N C 0.518 176.012 175.510 -0.026 0.000 1.170 115 N CA 0.934 53.972 53.050 -0.021 0.000 0.833 115 N CB -0.566 37.910 38.487 -0.019 0.000 1.069 115 N HN 0.447 nan 8.380 nan 0.000 0.479 116 G N -0.065 108.718 108.800 -0.029 0.000 2.353 116 G HA2 -0.196 3.750 3.960 -0.023 0.000 0.294 116 G HA3 -0.196 3.750 3.960 -0.023 0.000 0.294 116 G C -0.572 174.302 174.900 -0.044 0.000 1.077 116 G CA 0.203 45.282 45.100 -0.034 0.000 1.098 116 G HN 0.345 nan 8.290 nan 0.000 0.511 117 V N 0.604 120.485 119.914 -0.055 0.000 2.564 117 V HA 0.614 4.721 4.120 -0.023 0.000 0.259 117 V C 1.108 177.145 176.094 -0.096 0.000 0.936 117 V CA -0.238 62.021 62.300 -0.069 0.000 0.867 117 V CB 0.774 32.561 31.823 -0.061 0.000 1.076 117 V HN 0.937 nan 8.190 nan 0.000 0.476 118 G N 3.267 112.006 108.800 -0.101 0.000 2.621 118 G HA2 0.392 4.339 3.960 -0.023 0.000 0.271 118 G HA3 0.392 4.339 3.960 -0.023 0.000 0.271 118 G C -0.721 174.076 174.900 -0.171 0.000 1.236 118 G CA -0.737 44.279 45.100 -0.140 0.000 0.958 118 G HN 0.435 nan 8.290 nan 0.000 0.512 119 P HA -0.093 nan 4.420 nan 0.000 0.222 119 P C 0.796 178.024 177.300 -0.120 0.000 1.147 119 P CA 1.507 64.481 63.100 -0.210 0.000 0.790 119 P CB -0.023 31.508 31.700 -0.282 0.000 0.780 120 D N 0.155 120.495 120.400 -0.099 0.000 2.384 120 D HA -0.149 4.477 4.640 -0.023 0.000 0.222 120 D C 1.393 177.620 176.300 -0.122 0.000 0.976 120 D CA 0.991 54.941 54.000 -0.083 0.000 0.915 120 D CB -0.568 40.199 40.800 -0.055 0.000 0.896 120 D HN 0.216 nan 8.370 nan 0.000 0.523 121 K N -0.517 119.798 120.400 -0.140 0.000 2.358 121 K HA 0.273 4.579 4.320 -0.023 0.000 0.197 121 K C 0.237 176.691 176.600 -0.243 0.000 1.025 121 K CA -0.086 56.101 56.287 -0.166 0.000 1.104 121 K CB 0.692 33.122 32.500 -0.117 0.000 0.855 121 K HN 0.183 nan 8.250 nan 0.000 0.531 122 L N -0.732 120.343 121.223 -0.246 0.000 2.299 122 L HA 0.355 4.681 4.340 -0.023 0.000 0.268 122 L C 0.048 176.665 176.870 -0.422 0.000 1.012 122 L CA -0.968 53.706 54.840 -0.277 0.000 0.816 122 L CB 0.901 42.892 42.059 -0.113 0.000 1.355 122 L HN 0.050 nan 8.230 nan 0.000 0.457 123 H N -0.171 118.771 119.070 -0.214 0.000 2.579 123 H HA 0.324 4.870 4.556 -0.017 0.000 0.289 123 H C 0.954 176.278 175.328 -0.006 0.000 1.270 123 H CA -0.084 55.743 56.048 -0.367 0.000 1.060 123 H CB 0.051 29.165 29.762 -1.080 0.000 1.554 123 H HN 0.406 nan 8.280 nan 0.000 0.515 124 I N 0.145 120.788 120.570 0.121 0.000 2.480 124 I HA -0.182 3.975 4.170 -0.023 0.000 0.251 124 I C 2.634 178.845 176.117 0.156 0.000 1.124 124 I CA 0.543 61.955 61.300 0.186 0.000 1.444 124 I CB -0.065 38.039 38.000 0.173 0.000 1.098 124 I HN 0.310 nan 8.210 nan 0.000 0.428 125 K N 2.610 123.083 120.400 0.122 0.000 2.034 125 K HA -0.177 4.130 4.320 -0.023 0.000 0.214 125 K C -0.809 175.879 176.600 0.147 0.000 1.051 125 K CA 2.067 58.422 56.287 0.113 0.000 0.931 125 K CB -1.565 30.988 32.500 0.090 0.000 0.715 125 K HN 0.195 nan 8.250 nan 0.000 0.446 126 P HA -0.075 nan 4.420 nan 0.000 0.252 126 P C 1.344 178.813 177.300 0.283 0.000 1.265 126 P CA 0.403 63.694 63.100 0.318 0.000 0.775 126 P CB 0.016 32.051 31.700 0.558 0.000 1.128 127 L N -0.519 120.770 121.223 0.109 0.000 2.200 127 L HA 0.032 4.358 4.340 -0.023 0.000 0.200 127 L C 2.227 179.043 176.870 -0.091 0.000 1.072 127 L CA 0.877 55.582 54.840 -0.225 0.000 0.787 127 L CB -1.239 40.510 42.059 -0.516 0.000 0.957 127 L HN -0.112 nan 8.230 nan 0.000 0.459 128 L N 1.625 122.835 121.223 -0.022 0.000 1.987 128 L HA -0.239 4.087 4.340 -0.023 0.000 0.230 128 L C 0.001 176.870 176.870 -0.001 0.000 1.089 128 L CA 2.373 57.208 54.840 -0.008 0.000 0.802 128 L CB -2.761 39.307 42.059 0.015 0.000 0.905 128 L HN 0.235 nan 8.230 nan 0.000 0.441 129 P HA -0.202 nan 4.420 nan 0.000 0.218 129 P C 1.346 178.655 177.300 0.015 0.000 1.146 129 P CA 1.657 64.770 63.100 0.022 0.000 0.820 129 P CB -0.194 31.529 31.700 0.038 0.000 0.778 130 R N -0.306 120.201 120.500 0.010 0.000 2.081 130 R HA 0.007 4.333 4.340 -0.023 0.000 0.235 130 R C 0.901 177.199 176.300 -0.003 0.000 1.131 130 R CA 0.520 56.624 56.100 0.008 0.000 0.960 130 R CB -0.829 29.474 30.300 0.005 0.000 0.856 130 R HN 0.104 nan 8.270 nan 0.000 0.436 131 V N 0.801 120.706 119.914 -0.016 0.000 2.637 131 V HA 0.342 4.448 4.120 -0.023 0.000 0.296 131 V C 0.704 176.793 176.094 -0.007 0.000 1.046 131 V CA 0.250 62.541 62.300 -0.014 0.000 1.066 131 V CB 1.246 33.055 31.823 -0.024 0.000 0.968 131 V HN 0.479 nan 8.190 nan 0.000 0.483 132 G N 2.939 111.736 108.800 -0.005 0.000 2.660 132 G HA2 0.428 4.374 3.960 -0.023 0.000 0.290 132 G HA3 0.428 4.374 3.960 -0.023 0.000 0.290 132 G C -1.284 173.614 174.900 -0.004 0.000 1.432 132 G CA -0.767 44.331 45.100 -0.004 0.000 0.807 132 G HN 0.502 nan 8.290 nan 0.000 0.485 133 Q N -0.651 119.147 119.800 -0.004 0.000 2.315 133 Q HA 0.371 4.698 4.340 -0.023 0.000 0.289 133 Q C 1.282 177.281 176.000 -0.003 0.000 1.044 133 Q CA 1.735 57.536 55.803 -0.003 0.000 0.920 133 Q CB 0.878 29.614 28.738 -0.003 0.000 1.214 133 Q HN 1.700 nan 8.270 nan 0.000 0.392 134 G N 1.698 110.497 108.800 -0.003 0.000 2.176 134 G HA2 -0.239 3.707 3.960 -0.023 0.000 0.232 134 G HA3 -0.239 3.707 3.960 -0.023 0.000 0.232 134 G C 0.038 174.936 174.900 -0.002 0.000 0.986 134 G CA 0.115 45.213 45.100 -0.003 0.000 0.643 134 G HN 0.487 nan 8.290 nan 0.000 0.522 135 M N -0.421 119.178 119.600 -0.001 0.000 2.852 135 M HA 0.709 5.175 4.480 -0.023 0.000 0.301 135 M C -0.134 176.169 176.300 0.005 0.000 1.229 135 M CA -0.807 54.493 55.300 0.001 0.000 0.832 135 M CB 2.075 34.676 32.600 0.001 0.000 1.726 135 M HN 0.181 nan 8.290 nan 0.000 0.497 136 E N 0.607 120.814 120.200 0.012 0.000 2.275 136 E HA 0.522 4.858 4.350 -0.023 0.000 0.270 136 E C -2.058 174.557 176.600 0.024 0.000 0.882 136 E CA -0.628 55.783 56.400 0.018 0.000 0.758 136 E CB 2.170 31.886 29.700 0.026 0.000 1.195 136 E HN 0.453 nan 8.360 nan 0.000 0.419 137 V N 6.159 126.084 119.914 0.019 0.000 2.347 137 V HA 0.356 4.462 4.120 -0.023 0.000 0.280 137 V C 0.047 176.155 176.094 0.024 0.000 1.021 137 V CA -0.513 61.799 62.300 0.020 0.000 0.847 137 V CB 1.135 32.964 31.823 0.009 0.000 0.990 137 V HN 0.662 nan 8.190 nan 0.000 0.444 138 I N 6.250 126.834 120.570 0.024 0.000 2.307 138 I HA 0.306 4.462 4.170 -0.023 0.000 0.287 138 I C -0.147 175.977 176.117 0.012 0.000 1.054 138 I CA -0.324 60.981 61.300 0.008 0.000 1.218 138 I CB 1.009 38.991 38.000 -0.029 0.000 1.398 138 I HN 0.385 nan 8.210 nan 0.000 0.475 139 L N 6.585 127.825 121.223 0.028 0.000 2.433 139 L HA 0.280 4.607 4.340 -0.023 0.000 0.284 139 L C 1.048 177.935 176.870 0.029 0.000 1.120 139 L CA -0.085 54.781 54.840 0.044 0.000 0.879 139 L CB 0.500 42.594 42.059 0.059 0.000 1.232 139 L HN 0.683 nan 8.230 nan 0.000 0.454 140 A N 2.235 125.066 122.820 0.019 0.000 2.684 140 A HA 0.262 4.568 4.320 -0.023 0.000 0.288 140 A C 0.927 178.507 177.584 -0.008 0.000 1.337 140 A CA -0.454 51.577 52.037 -0.010 0.000 0.946 140 A CB -0.438 18.545 19.000 -0.028 0.000 1.093 140 A HN 0.679 nan 8.150 nan 0.000 0.543 141 T N -2.510 112.050 114.554 0.010 0.000 2.828 141 T HA 0.507 4.843 4.350 -0.023 0.000 0.290 141 T C 1.097 175.776 174.700 -0.035 0.000 1.019 141 T CA -0.071 62.032 62.100 0.004 0.000 1.031 141 T CB 1.159 70.048 68.868 0.034 0.000 1.001 141 T HN 0.473 nan 8.240 nan 0.000 0.531 142 G N 0.180 108.955 108.800 -0.041 0.000 2.443 142 G HA2 0.351 4.297 3.960 -0.023 0.000 0.286 142 G HA3 0.351 4.297 3.960 -0.023 0.000 0.286 142 G C 0.711 175.552 174.900 -0.099 0.000 1.393 142 G CA 0.211 45.266 45.100 -0.075 0.000 1.080 142 G HN 1.235 nan 8.290 nan 0.000 0.566 143 T N -3.078 111.413 114.554 -0.105 0.000 3.339 143 T HA 0.346 4.682 4.350 -0.023 0.000 0.292 143 T C 0.799 175.513 174.700 0.023 0.000 1.012 143 T CA 0.440 62.490 62.100 -0.084 0.000 0.937 143 T CB -0.468 68.247 68.868 -0.254 0.000 1.164 143 T HN 0.764 nan 8.240 nan 0.000 0.509 144 T N -0.233 114.329 114.554 0.014 0.000 2.698 144 T HA 0.382 4.718 4.350 -0.023 0.000 0.295 144 T C 1.741 176.469 174.700 0.047 0.000 1.007 144 T CA -0.163 61.952 62.100 0.024 0.000 0.980 144 T CB 0.453 69.326 68.868 0.009 0.000 1.036 144 T HN -0.023 nan 8.240 nan 0.000 0.526 145 V N 1.775 121.712 119.914 0.038 0.000 2.261 145 V HA -0.158 3.949 4.120 -0.023 0.000 0.246 145 V C 2.908 179.027 176.094 0.042 0.000 1.047 145 V CA 2.032 64.357 62.300 0.042 0.000 1.015 145 V CB -1.176 30.663 31.823 0.027 0.000 0.642 145 V HN 0.980 nan 8.190 nan 0.000 0.446 146 E N 1.607 121.824 120.200 0.027 0.000 2.274 146 E HA -0.080 4.256 4.350 -0.023 0.000 0.194 146 E C 2.227 178.847 176.600 0.033 0.000 0.996 146 E CA 1.355 57.768 56.400 0.022 0.000 0.840 146 E CB -0.806 28.897 29.700 0.005 0.000 0.772 146 E HN 0.531 nan 8.360 nan 0.000 0.491 147 G N 1.824 110.646 108.800 0.037 0.000 2.433 147 G HA2 -0.321 3.626 3.960 -0.023 0.000 0.216 147 G HA3 -0.321 3.626 3.960 -0.023 0.000 0.216 147 G C 1.399 176.345 174.900 0.077 0.000 1.186 147 G CA 0.980 46.103 45.100 0.039 0.000 0.779 147 G HN 0.304 nan 8.290 nan 0.000 0.543 148 D N 0.697 121.165 120.400 0.113 0.000 2.144 148 D HA 0.060 4.687 4.640 -0.023 0.000 0.200 148 D C 2.740 179.104 176.300 0.108 0.000 0.978 148 D CA 1.193 55.290 54.000 0.161 0.000 0.833 148 D CB -0.392 40.523 40.800 0.191 0.000 0.961 148 D HN 0.219 nan 8.370 nan 0.000 0.470 149 A N -0.296 122.573 122.820 0.081 0.000 1.851 149 A HA -0.201 4.105 4.320 -0.023 0.000 0.216 149 A C 2.390 180.032 177.584 0.096 0.000 1.195 149 A CA 2.664 54.745 52.037 0.072 0.000 0.622 149 A CB -1.258 17.769 19.000 0.045 0.000 0.831 149 A HN 0.317 nan 8.150 nan 0.000 0.444 150 T N 0.482 115.084 114.554 0.080 0.000 2.699 150 T HA -0.111 4.225 4.350 -0.023 0.000 0.268 150 T C 2.147 176.940 174.700 0.156 0.000 1.036 150 T CA 1.848 64.009 62.100 0.102 0.000 1.147 150 T CB -0.562 68.344 68.868 0.064 0.000 0.862 150 T HN 0.646 nan 8.240 nan 0.000 0.446 151 A N 1.497 124.390 122.820 0.122 0.000 1.858 151 A HA -0.002 4.304 4.320 -0.023 0.000 0.216 151 A C 2.304 179.952 177.584 0.107 0.000 1.190 151 A CA 1.302 53.407 52.037 0.113 0.000 0.617 151 A CB -0.962 18.107 19.000 0.114 0.000 0.827 151 A HN 0.490 nan 8.150 nan 0.000 0.443 152 L N -1.923 119.361 121.223 0.103 0.000 2.187 152 L HA -0.220 4.107 4.340 -0.023 0.000 0.213 152 L C 2.543 179.466 176.870 0.088 0.000 1.100 152 L CA 1.700 56.586 54.840 0.077 0.000 0.765 152 L CB -0.598 41.501 42.059 0.067 0.000 0.904 152 L HN 0.647 nan 8.230 nan 0.000 0.437 153 Y N 0.654 120.966 120.300 0.020 0.000 2.153 153 Y HA -0.159 4.386 4.550 -0.007 0.000 0.289 153 Y C 2.363 178.273 175.900 0.017 0.000 1.119 153 Y CA 1.303 59.413 58.100 0.016 0.000 1.116 153 Y CB -0.226 38.243 38.460 0.015 0.000 1.004 153 Y HN -0.082 nan 8.280 nan 0.000 0.501 154 L N 0.545 121.830 121.223 0.103 0.000 2.081 154 L HA -0.312 4.014 4.340 -0.023 0.000 0.212 154 L C 2.689 179.515 176.870 -0.073 0.000 1.080 154 L CA 1.969 56.815 54.840 0.010 0.000 0.754 154 L CB -0.736 41.386 42.059 0.106 0.000 0.893 154 L HN 0.409 nan 8.230 nan 0.000 0.433 155 Q N 0.352 120.129 119.800 -0.038 0.000 1.967 155 Q HA -0.245 4.081 4.340 -0.023 0.000 0.202 155 Q C 2.409 178.357 176.000 -0.088 0.000 0.985 155 Q CA 1.687 57.465 55.803 -0.041 0.000 0.839 155 Q CB -0.063 28.668 28.738 -0.013 0.000 0.906 155 Q HN 0.348 nan 8.270 nan 0.000 0.423 156 R N 0.170 120.601 120.500 -0.115 0.000 2.133 156 R HA -0.173 4.153 4.340 -0.023 0.000 0.247 156 R C 2.452 178.639 176.300 -0.188 0.000 1.151 156 R CA 1.523 57.541 56.100 -0.137 0.000 0.971 156 R CB -0.463 29.749 30.300 -0.146 0.000 0.866 156 R HN 0.425 nan 8.270 nan 0.000 0.447 157 L N 0.654 121.699 121.223 -0.297 0.000 2.109 157 L HA -0.112 4.214 4.340 -0.023 0.000 0.207 157 L C 1.877 178.659 176.870 -0.147 0.000 1.086 157 L CA 1.172 55.838 54.840 -0.291 0.000 0.760 157 L CB 0.053 41.838 42.059 -0.457 0.000 0.910 157 L HN 0.232 nan 8.230 nan 0.000 0.437 158 L N -1.007 120.150 121.223 -0.110 0.000 2.249 158 L HA -0.098 4.228 4.340 -0.023 0.000 0.207 158 L C 2.233 179.073 176.870 -0.050 0.000 1.090 158 L CA 0.251 55.053 54.840 -0.064 0.000 0.802 158 L CB -0.409 41.623 42.059 -0.044 0.000 0.947 158 L HN 0.188 nan 8.230 nan 0.000 0.453 159 E N 1.090 121.258 120.200 -0.053 0.000 2.246 159 E HA -0.269 4.067 4.350 -0.023 0.000 0.232 159 E C -0.573 176.007 176.600 -0.032 0.000 1.087 159 E CA 2.728 59.105 56.400 -0.039 0.000 0.964 159 E CB -1.131 28.543 29.700 -0.044 0.000 0.827 159 E HN 0.329 nan 8.360 nan 0.000 0.476 160 P HA -0.151 nan 4.420 nan 0.000 0.215 160 P C 0.550 177.837 177.300 -0.021 0.000 1.153 160 P CA 1.166 64.249 63.100 -0.028 0.000 0.853 160 P CB -0.298 31.384 31.700 -0.031 0.000 0.788 161 L N -1.235 119.974 121.223 -0.023 0.000 2.456 161 L HA 0.133 4.459 4.340 -0.023 0.000 0.266 161 L C 2.092 178.954 176.870 -0.014 0.000 1.258 161 L CA 0.343 55.173 54.840 -0.017 0.000 0.823 161 L CB -0.911 41.136 42.059 -0.019 0.000 1.100 161 L HN -0.062 nan 8.230 nan 0.000 0.531 162 G N -0.567 108.227 108.800 -0.010 0.000 3.181 162 G HA2 0.378 4.324 3.960 -0.023 0.000 0.219 162 G HA3 0.378 4.324 3.960 -0.023 0.000 0.219 162 G C 0.319 175.215 174.900 -0.007 0.000 1.182 162 G CA 0.415 45.510 45.100 -0.008 0.000 0.791 162 G HN 0.715 nan 8.290 nan 0.000 0.537 163 A N -0.309 122.506 122.820 -0.008 0.000 2.311 163 A HA 0.875 5.182 4.320 -0.023 0.000 0.334 163 A C 0.328 177.910 177.584 -0.004 0.000 1.139 163 A CA -0.077 51.957 52.037 -0.005 0.000 0.830 163 A CB 1.216 20.213 19.000 -0.004 0.000 1.234 163 A HN 0.734 nan 8.150 nan 0.000 0.483 164 A N 0.677 123.497 122.820 0.000 0.000 2.322 164 A HA 0.663 4.969 4.320 -0.023 0.000 0.269 164 A C -0.244 177.344 177.584 0.005 0.000 1.094 164 A CA -0.182 51.856 52.037 0.002 0.000 0.807 164 A CB -0.034 18.970 19.000 0.005 0.000 1.047 164 A HN 0.708 nan 8.150 nan 0.000 0.487 165 I N 1.205 121.778 120.570 0.005 0.000 2.569 165 I HA 0.493 4.650 4.170 -0.023 0.000 0.296 165 I C 0.160 176.286 176.117 0.016 0.000 1.028 165 I CA -0.314 60.992 61.300 0.009 0.000 1.082 165 I CB 2.350 40.352 38.000 0.003 0.000 1.264 165 I HN 0.752 nan 8.210 nan 0.000 0.429 166 S N 4.524 120.237 115.700 0.022 0.000 2.569 166 S HA 0.811 5.268 4.470 -0.023 0.000 0.280 166 S C -0.894 173.729 174.600 0.039 0.000 1.111 166 S CA -0.969 57.248 58.200 0.029 0.000 0.887 166 S CB 2.628 65.845 63.200 0.027 0.000 1.095 166 S HN 0.621 nan 8.310 nan 0.000 0.476 167 R N 0.994 121.528 120.500 0.055 0.000 2.670 167 R HA 0.600 4.926 4.340 -0.023 0.000 0.289 167 R C -0.579 175.772 176.300 0.085 0.000 0.965 167 R CA -1.044 55.107 56.100 0.085 0.000 0.899 167 R CB 0.938 31.317 30.300 0.132 0.000 1.173 167 R HN 0.901 nan 8.270 nan 0.000 0.456 168 I N 2.863 123.466 120.570 0.056 0.000 2.932 168 I HA 0.051 4.207 4.170 -0.023 0.000 0.295 168 I C -0.026 176.129 176.117 0.063 0.000 1.227 168 I CA 0.413 61.721 61.300 0.014 0.000 1.429 168 I CB 0.699 38.669 38.000 -0.051 0.000 1.339 168 I HN 0.895 nan 8.210 nan 0.000 0.589 169 A N 7.614 130.462 122.820 0.047 0.000 2.484 169 A HA 0.110 4.417 4.320 -0.023 0.000 0.268 169 A C -0.895 176.745 177.584 0.093 0.000 1.114 169 A CA 0.028 52.121 52.037 0.092 0.000 0.780 169 A CB -0.375 18.658 19.000 0.055 0.000 1.061 169 A HN 0.567 nan 8.150 nan 0.000 0.505 170 Y N 1.996 122.298 120.300 0.004 0.000 2.402 170 Y HA 0.467 5.002 4.550 -0.025 0.000 0.333 170 Y C 1.190 177.093 175.900 0.005 0.000 1.076 170 Y CA 1.365 59.468 58.100 0.005 0.000 1.299 170 Y CB 1.131 39.594 38.460 0.005 0.000 1.197 170 Y HN 0.981 nan 8.280 nan 0.000 0.517 171 G N 0.878 109.746 108.800 0.114 0.000 2.427 171 G HA2 0.365 4.311 3.960 -0.023 0.000 0.306 171 G HA3 0.365 4.311 3.960 -0.023 0.000 0.306 171 G C -1.938 172.989 174.900 0.045 0.000 1.280 171 G CA -0.932 44.214 45.100 0.076 0.000 0.837 171 G HN 0.328 nan 8.290 nan 0.000 0.482 172 V N 3.042 122.978 119.914 0.036 0.000 2.530 172 V HA 0.397 4.503 4.120 -0.023 0.000 0.282 172 V C -0.931 175.176 176.094 0.020 0.000 1.048 172 V CA -0.685 61.632 62.300 0.028 0.000 0.997 172 V CB 0.794 32.633 31.823 0.027 0.000 0.987 172 V HN 0.697 nan 8.190 nan 0.000 0.477 173 P HA 0.257 nan 4.420 nan 0.000 0.277 173 P C -0.587 176.722 177.300 0.014 0.000 1.276 173 P CA -0.339 62.767 63.100 0.010 0.000 0.788 173 P CB 0.701 32.405 31.700 0.008 0.000 1.114 174 V N -0.265 119.656 119.914 0.011 0.000 2.583 174 V HA 0.425 4.531 4.120 -0.023 0.000 0.287 174 V C 1.191 177.294 176.094 0.015 0.000 1.051 174 V CA 0.987 63.295 62.300 0.013 0.000 1.010 174 V CB -0.027 31.802 31.823 0.010 0.000 0.988 174 V HN 1.077 nan 8.190 nan 0.000 0.478 175 G N 3.514 112.325 108.800 0.018 0.000 2.291 175 G HA2 0.055 4.001 3.960 -0.023 0.000 0.271 175 G HA3 0.055 4.001 3.960 -0.023 0.000 0.271 175 G C 0.151 175.070 174.900 0.032 0.000 1.099 175 G CA -0.030 45.083 45.100 0.021 0.000 0.919 175 G HN 1.463 nan 8.290 nan 0.000 0.496 176 G N -1.376 107.447 108.800 0.039 0.000 2.690 176 G HA2 0.786 4.732 3.960 -0.023 0.000 0.291 176 G HA3 0.786 4.732 3.960 -0.023 0.000 0.291 176 G C -0.684 174.251 174.900 0.060 0.000 1.403 176 G CA 0.221 45.357 45.100 0.060 0.000 0.864 176 G HN 0.885 nan 8.290 nan 0.000 0.480 177 S N 0.029 115.780 115.700 0.085 0.000 2.472 177 S HA 0.339 4.795 4.470 -0.023 0.000 0.303 177 S C 1.639 176.244 174.600 0.008 0.000 1.099 177 S CA -0.753 57.471 58.200 0.041 0.000 1.077 177 S CB 1.596 64.820 63.200 0.040 0.000 1.031 177 S HN 0.495 nan 8.310 nan 0.000 0.487 178 L N 1.563 122.773 121.223 -0.021 0.000 2.137 178 L HA -0.193 4.133 4.340 -0.023 0.000 0.213 178 L C 2.517 179.334 176.870 -0.088 0.000 1.085 178 L CA 1.432 56.251 54.840 -0.034 0.000 0.760 178 L CB -0.511 41.529 42.059 -0.032 0.000 0.893 178 L HN 0.676 nan 8.230 nan 0.000 0.434 179 E N 0.452 120.538 120.200 -0.189 0.000 2.097 179 E HA -0.206 4.130 4.350 -0.023 0.000 0.196 179 E C 0.401 176.745 176.600 -0.425 0.000 1.000 179 E CA 1.439 57.615 56.400 -0.373 0.000 0.804 179 E CB -0.142 29.194 29.700 -0.608 0.000 0.740 179 E HN 0.538 nan 8.360 nan 0.000 0.454 180 Y N 0.091 120.394 120.300 0.004 0.000 2.921 180 Y HA 0.379 4.915 4.550 -0.023 0.000 0.346 180 Y C -0.751 175.152 175.900 0.005 0.000 1.182 180 Y CA -0.626 57.476 58.100 0.004 0.000 1.319 180 Y CB 0.757 39.218 38.460 0.003 0.000 1.403 180 Y HN -0.224 nan 8.280 nan 0.000 0.554 181 T N -0.075 114.534 114.554 0.092 0.000 3.295 181 T HA 0.032 4.368 4.350 -0.023 0.000 0.331 181 T C -1.073 173.653 174.700 0.044 0.000 1.142 181 T CA -1.123 61.016 62.100 0.064 0.000 1.078 181 T CB 1.337 70.230 68.868 0.042 0.000 1.150 181 T HN 0.364 nan 8.240 nan 0.000 0.465 182 D N 1.613 122.041 120.400 0.047 0.000 2.601 182 D HA -0.003 4.623 4.640 -0.023 0.000 0.229 182 D C 1.331 177.649 176.300 0.031 0.000 1.140 182 D CA 0.516 54.539 54.000 0.039 0.000 0.862 182 D CB 0.791 41.615 40.800 0.040 0.000 1.192 182 D HN 0.521 nan 8.370 nan 0.000 0.480 183 E N 1.915 122.130 120.200 0.025 0.000 2.019 183 E HA -0.214 4.122 4.350 -0.023 0.000 0.208 183 E C 1.946 178.559 176.600 0.022 0.000 1.030 183 E CA 1.807 58.218 56.400 0.019 0.000 0.856 183 E CB -0.482 29.228 29.700 0.016 0.000 0.781 183 E HN 0.450 nan 8.360 nan 0.000 0.471 184 V N 0.291 120.222 119.914 0.028 0.000 2.453 184 V HA -0.311 3.795 4.120 -0.023 0.000 0.252 184 V C 2.322 178.445 176.094 0.047 0.000 1.068 184 V CA 2.237 64.556 62.300 0.032 0.000 1.070 184 V CB -0.967 30.878 31.823 0.038 0.000 0.664 184 V HN 0.347 nan 8.190 nan 0.000 0.461 185 T N 0.339 114.927 114.554 0.057 0.000 2.674 185 T HA -0.146 4.190 4.350 -0.023 0.000 0.265 185 T C 1.905 176.636 174.700 0.053 0.000 1.039 185 T CA 1.659 63.801 62.100 0.071 0.000 1.150 185 T CB -0.324 68.580 68.868 0.060 0.000 0.864 185 T HN 0.314 nan 8.240 nan 0.000 0.427 186 L N 0.569 121.813 121.223 0.035 0.000 2.042 186 L HA -0.076 4.251 4.340 -0.023 0.000 0.210 186 L C 2.933 179.815 176.870 0.020 0.000 1.076 186 L CA 1.436 56.291 54.840 0.024 0.000 0.749 186 L CB -0.950 41.117 42.059 0.012 0.000 0.893 186 L HN 0.371 nan 8.230 nan 0.000 0.432 187 G N -0.360 108.451 108.800 0.018 0.000 2.459 187 G HA2 -0.243 3.703 3.960 -0.023 0.000 0.217 187 G HA3 -0.243 3.703 3.960 -0.023 0.000 0.217 187 G C 1.674 176.579 174.900 0.009 0.000 1.183 187 G CA 0.447 45.552 45.100 0.009 0.000 0.776 187 G HN 0.274 nan 8.290 nan 0.000 0.552 188 R N 0.598 121.109 120.500 0.018 0.000 2.189 188 R HA 0.099 4.425 4.340 -0.023 0.000 0.223 188 R C 2.859 179.182 176.300 0.038 0.000 1.092 188 R CA 0.786 56.895 56.100 0.015 0.000 0.989 188 R CB -0.248 30.071 30.300 0.031 0.000 0.876 188 R HN 0.380 nan 8.270 nan 0.000 0.457 189 A N 1.277 124.123 122.820 0.043 0.000 1.897 189 A HA -0.082 4.224 4.320 -0.023 0.000 0.215 189 A C 2.142 179.741 177.584 0.025 0.000 1.181 189 A CA 0.823 52.884 52.037 0.040 0.000 0.620 189 A CB -0.370 18.651 19.000 0.036 0.000 0.821 189 A HN 0.179 nan 8.150 nan 0.000 0.443 190 L N -0.018 121.215 121.223 0.016 0.000 2.056 190 L HA -0.151 4.175 4.340 -0.023 0.000 0.207 190 L C 3.037 179.910 176.870 0.005 0.000 1.078 190 L CA 1.904 56.749 54.840 0.009 0.000 0.749 190 L CB -0.506 41.556 42.059 0.004 0.000 0.901 190 L HN 0.678 nan 8.230 nan 0.000 0.433 191 T N -4.139 110.416 114.554 0.002 0.000 2.904 191 T HA -0.066 4.270 4.350 -0.023 0.000 0.267 191 T C 1.521 176.221 174.700 -0.001 0.000 1.059 191 T CA 0.922 63.019 62.100 -0.005 0.000 1.137 191 T CB -0.511 68.347 68.868 -0.017 0.000 0.879 191 T HN 0.360 nan 8.240 nan 0.000 0.467 192 G N 2.372 111.177 108.800 0.009 0.000 3.448 192 G HA2 0.191 4.137 3.960 -0.023 0.000 0.261 192 G HA3 0.191 4.137 3.960 -0.023 0.000 0.261 192 G C 0.502 175.414 174.900 0.021 0.000 1.173 192 G CA -0.886 44.224 45.100 0.018 0.000 0.835 192 G HN 0.740 nan 8.290 nan 0.000 0.534 193 R N 0.479 120.988 120.500 0.015 0.000 2.489 193 R HA 0.150 4.477 4.340 -0.023 0.000 0.287 193 R C -0.927 175.381 176.300 0.013 0.000 1.053 193 R CA -0.078 56.031 56.100 0.015 0.000 1.036 193 R CB 0.352 30.658 30.300 0.010 0.000 0.966 193 R HN 0.213 nan 8.270 nan 0.000 0.432 194 Q N 2.282 122.091 119.800 0.015 0.000 2.294 194 Q HA 0.169 4.496 4.340 -0.023 0.000 0.257 194 Q C -0.096 175.910 176.000 0.010 0.000 0.955 194 Q CA -0.554 55.257 55.803 0.013 0.000 0.936 194 Q CB 1.469 30.216 28.738 0.016 0.000 1.188 194 Q HN 0.743 nan 8.270 nan 0.000 0.420 195 T N -1.535 113.024 114.554 0.008 0.000 2.898 195 T HA 0.227 4.563 4.350 -0.023 0.000 0.301 195 T C 0.621 175.326 174.700 0.007 0.000 1.049 195 T CA -0.659 61.445 62.100 0.007 0.000 1.095 195 T CB 0.799 69.670 68.868 0.005 0.000 0.976 195 T HN 0.406 nan 8.240 nan 0.000 0.539 196 V N 0.701 120.619 119.914 0.007 0.000 3.485 196 V HA 0.373 4.479 4.120 -0.023 0.000 0.280 196 V C 0.831 176.928 176.094 0.006 0.000 1.495 196 V CA -0.041 62.263 62.300 0.007 0.000 1.018 196 V CB 0.768 32.596 31.823 0.007 0.000 0.818 196 V HN 0.981 nan 8.190 nan 0.000 0.436 197 S N 1.545 117.247 115.700 0.005 0.000 2.571 197 S HA 0.384 4.841 4.470 -0.023 0.000 0.238 197 S C -0.513 174.089 174.600 0.003 0.000 1.153 197 S CA -0.633 57.569 58.200 0.004 0.000 1.141 197 S CB 0.363 63.565 63.200 0.004 0.000 1.133 197 S HN 0.148 nan 8.310 nan 0.000 0.464 198 K N 3.606 124.008 120.400 0.003 0.000 2.219 198 K HA 0.454 4.761 4.320 -0.023 0.000 0.258 198 K C -1.577 175.024 176.600 0.002 0.000 1.008 198 K CA -0.995 55.293 56.287 0.003 0.000 0.928 198 K CB 0.195 32.696 32.500 0.003 0.000 0.983 198 K HN 0.561 nan 8.250 nan 0.000 0.484 199 P HA 0.000 nan 4.420 nan 0.000 0.216 199 P CA 0.000 63.101 63.100 0.001 0.000 0.800 199 P CB 0.000 31.701 31.700 0.001 0.000 0.726