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 1szo_1_E DATA FIRST_RESID 4 DATA SEQUENCE LATPFQEYSQ KYENIRLERD GGVLLVTVHT EGKSLVWTST AHDELAYCFH DATA SEQUENCE DIACDRENKV VILTGTGPSF CNEIDFTSFN LGTPHDWDEI IFEGQRLLNN DATA SEQUENCE LLSIEVPVIA AVNGPVTNAP EIPVMSDIVL AAESATFQDG PHFPSGIVPG DATA SEQUENCE DGAHVVWPHV LGSNRGRYFL LTGQELDART ALDYGAVNEV LSEQELLPRA DATA SEQUENCE WELARGIAEK PLLARRYARK VLTRQLRRVM EADLSLGLAH EALAAIDL 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.914 176.870 0.073 0.000 1.165 4 L CA 0.000 54.875 54.840 0.059 0.000 0.813 4 L CB 0.000 42.090 42.059 0.051 0.000 0.961 5 A N 1.123 123.987 122.820 0.073 0.000 2.340 5 A HA 0.636 4.968 4.320 0.019 0.000 0.268 5 A C 0.090 177.743 177.584 0.116 0.000 1.100 5 A CA 0.004 52.089 52.037 0.081 0.000 0.803 5 A CB 0.385 19.422 19.000 0.063 0.000 1.043 5 A HN 0.701 nan 8.150 nan 0.000 0.488 6 T N 4.894 119.533 114.554 0.142 0.000 2.817 6 T HA 0.360 4.721 4.350 0.019 0.000 0.295 6 T C -2.110 172.782 174.700 0.320 0.000 0.958 6 T CA -0.248 61.977 62.100 0.209 0.000 1.157 6 T CB 0.040 69.047 68.868 0.232 0.000 0.898 6 T HN 0.572 nan 8.240 nan 0.000 0.536 7 P HA 0.160 nan 4.420 nan 0.000 0.276 7 P C 0.797 178.186 177.300 0.148 0.000 1.244 7 P CA -0.772 62.467 63.100 0.232 0.000 0.801 7 P CB 0.667 32.444 31.700 0.128 0.000 1.006 8 F N 1.427 121.309 119.950 -0.114 0.000 2.120 8 F HA -0.261 4.277 4.527 0.018 0.000 0.300 8 F C 2.184 177.683 175.800 -0.501 0.000 1.095 8 F CA 2.021 59.643 58.000 -0.631 0.000 1.249 8 F CB -0.574 38.258 39.000 -0.281 0.000 0.995 8 F HN 0.195 nan 8.300 nan 0.000 0.480 9 Q N 0.608 120.265 119.800 -0.239 0.000 2.226 9 Q HA -0.080 4.272 4.340 0.019 0.000 0.204 9 Q C 2.338 178.169 176.000 -0.282 0.000 0.975 9 Q CA 2.036 57.685 55.803 -0.256 0.000 0.866 9 Q CB -0.695 28.018 28.738 -0.042 0.000 0.915 9 Q HN 0.696 nan 8.270 nan 0.000 0.440 10 E N -0.595 119.484 120.200 -0.202 0.000 2.051 10 E HA -0.136 4.226 4.350 0.019 0.000 0.189 10 E C 1.622 178.137 176.600 -0.141 0.000 0.979 10 E CA 1.237 57.566 56.400 -0.119 0.000 0.803 10 E CB -0.955 28.744 29.700 -0.002 0.000 0.761 10 E HN 0.707 nan 8.360 nan 0.000 0.451 11 Y N 0.486 120.705 120.300 -0.134 0.000 2.517 11 Y HA 0.182 4.743 4.550 0.018 0.000 0.281 11 Y C 2.397 178.207 175.900 -0.151 0.000 1.125 11 Y CA 0.905 58.941 58.100 -0.107 0.000 1.283 11 Y CB -0.463 38.041 38.460 0.072 0.000 1.042 11 Y HN 0.159 nan 8.280 nan 0.000 0.547 12 S N -0.521 114.772 115.700 -0.679 0.000 2.440 12 S HA -0.165 4.317 4.470 0.019 0.000 0.238 12 S C 1.330 175.793 174.600 -0.229 0.000 1.010 12 S CA 1.116 58.953 58.200 -0.604 0.000 0.972 12 S CB -0.312 62.110 63.200 -1.297 0.000 0.774 12 S HN 0.553 nan 8.310 nan 0.000 0.501 13 Q N -0.099 119.568 119.800 -0.221 0.000 2.179 13 Q HA 0.364 4.716 4.340 0.019 0.000 0.213 13 Q C 1.027 176.924 176.000 -0.171 0.000 0.833 13 Q CA 0.057 55.773 55.803 -0.145 0.000 0.990 13 Q CB 0.455 29.108 28.738 -0.142 0.000 1.132 13 Q HN 0.590 nan 8.270 nan 0.000 0.493 14 K N -0.432 119.786 120.400 -0.304 0.000 2.314 14 K HA 0.054 4.386 4.320 0.019 0.000 0.198 14 K C -0.435 175.806 176.600 -0.599 0.000 1.045 14 K CA 0.548 56.499 56.287 -0.561 0.000 0.988 14 K CB 0.561 32.486 32.500 -0.958 0.000 0.783 14 K HN -0.026 nan 8.250 nan 0.000 0.484 15 Y N 0.850 121.147 120.300 -0.005 0.000 2.328 15 Y HA 0.103 4.664 4.550 0.018 0.000 0.336 15 Y C 0.858 176.744 175.900 -0.023 0.000 0.960 15 Y CA -1.176 56.911 58.100 -0.022 0.000 1.134 15 Y CB 1.472 39.930 38.460 -0.003 0.000 1.166 15 Y HN 0.078 nan 8.280 nan 0.000 0.464 16 E N 0.458 120.694 120.200 0.061 0.000 2.274 16 E HA -0.139 4.223 4.350 0.019 0.000 0.194 16 E C -0.145 176.374 176.600 -0.136 0.000 0.996 16 E CA 1.405 57.798 56.400 -0.011 0.000 0.840 16 E CB -0.079 29.588 29.700 -0.055 0.000 0.772 16 E HN 0.765 nan 8.360 nan 0.000 0.491 17 N N 0.183 118.792 118.700 -0.152 0.000 2.203 17 N HA 0.275 5.026 4.740 0.019 0.000 0.207 17 N C -0.834 174.580 175.510 -0.159 0.000 1.130 17 N CA -0.078 52.767 53.050 -0.341 0.000 0.861 17 N CB 0.828 39.171 38.487 -0.240 0.000 1.005 17 N HN 0.115 nan 8.380 nan 0.000 0.507 18 I N 0.655 121.269 120.570 0.073 0.000 2.497 18 I HA 0.240 4.421 4.170 0.019 0.000 0.284 18 I C -0.502 175.780 176.117 0.274 0.000 1.060 18 I CA -0.785 60.620 61.300 0.174 0.000 1.071 18 I CB 1.827 39.851 38.000 0.039 0.000 1.216 18 I HN -0.046 nan 8.210 nan 0.000 0.442 19 R N 5.988 126.654 120.500 0.277 0.000 2.390 19 R HA 0.606 4.957 4.340 0.019 0.000 0.291 19 R C -1.454 174.953 176.300 0.177 0.000 1.070 19 R CA -0.409 55.790 56.100 0.165 0.000 1.014 19 R CB 0.849 31.158 30.300 0.016 0.000 1.007 19 R HN 0.405 nan 8.270 nan 0.000 0.466 20 L N 4.117 125.451 121.223 0.184 0.000 2.404 20 L HA 0.422 4.774 4.340 0.019 0.000 0.272 20 L C -0.990 176.077 176.870 0.328 0.000 0.980 20 L CA -0.280 54.718 54.840 0.264 0.000 0.836 20 L CB 1.626 43.849 42.059 0.274 0.000 1.238 20 L HN 0.784 nan 8.230 nan 0.000 0.408 21 E N 2.809 123.213 120.200 0.339 0.000 2.256 21 E HA 0.611 4.972 4.350 0.019 0.000 0.268 21 E C -0.906 175.843 176.600 0.248 0.000 0.877 21 E CA -0.781 55.818 56.400 0.331 0.000 0.757 21 E CB 3.233 33.079 29.700 0.243 0.000 1.183 21 E HN 0.313 nan 8.360 nan 0.000 0.418 22 R N 2.240 122.793 120.500 0.088 0.000 2.599 22 R HA 0.330 4.681 4.340 0.019 0.000 0.295 22 R C -1.642 174.657 176.300 -0.001 0.000 0.963 22 R CA -0.449 55.597 56.100 -0.090 0.000 0.883 22 R CB 1.243 31.177 30.300 -0.609 0.000 1.171 22 R HN 0.500 nan 8.270 nan 0.000 0.450 23 D N 2.668 123.144 120.400 0.126 0.000 2.855 23 D HA 0.231 4.882 4.640 0.019 0.000 0.241 23 D C -0.009 176.364 176.300 0.122 0.000 1.277 23 D CA 0.332 54.396 54.000 0.108 0.000 0.918 23 D CB 1.673 42.535 40.800 0.104 0.000 1.462 23 D HN 0.818 nan 8.370 nan 0.000 0.559 24 G N 2.565 111.391 108.800 0.043 0.000 2.305 24 G HA2 -0.140 3.831 3.960 0.019 0.000 0.287 24 G HA3 -0.140 3.831 3.960 0.019 0.000 0.287 24 G C 1.090 176.007 174.900 0.030 0.000 1.036 24 G CA 0.936 46.059 45.100 0.039 0.000 0.887 24 G HN 1.455 nan 8.290 nan 0.000 0.505 25 G N -3.141 105.653 108.800 -0.010 0.000 2.234 25 G HA2 -0.107 3.864 3.960 0.019 0.000 0.260 25 G HA3 -0.107 3.864 3.960 0.019 0.000 0.260 25 G C 0.517 175.401 174.900 -0.026 0.000 0.987 25 G CA 0.541 45.623 45.100 -0.031 0.000 0.625 25 G HN 1.691 nan 8.290 nan 0.000 0.532 26 V N 1.765 121.690 119.914 0.018 0.000 2.432 26 V HA 0.583 4.715 4.120 0.019 0.000 0.271 26 V C 0.448 176.508 176.094 -0.057 0.000 1.046 26 V CA -0.373 61.899 62.300 -0.046 0.000 0.945 26 V CB 1.450 33.239 31.823 -0.057 0.000 0.992 26 V HN 0.453 nan 8.190 nan 0.000 0.471 27 L N 6.826 128.000 121.223 -0.083 0.000 2.257 27 L HA 0.544 4.896 4.340 0.019 0.000 0.290 27 L C -0.576 176.270 176.870 -0.039 0.000 1.044 27 L CA -0.165 54.669 54.840 -0.010 0.000 0.810 27 L CB 1.211 43.308 42.059 0.063 0.000 1.193 27 L HN 0.616 nan 8.230 nan 0.000 0.425 28 L N 6.703 127.945 121.223 0.031 0.000 2.257 28 L HA 0.521 4.872 4.340 0.019 0.000 0.290 28 L C -0.901 176.051 176.870 0.137 0.000 1.044 28 L CA -0.003 54.861 54.840 0.040 0.000 0.810 28 L CB 1.318 43.480 42.059 0.171 0.000 1.193 28 L HN 0.414 nan 8.230 nan 0.000 0.425 29 V N 4.381 124.370 119.914 0.125 0.000 2.334 29 V HA 0.459 4.591 4.120 0.019 0.000 0.281 29 V C 0.022 176.202 176.094 0.144 0.000 1.016 29 V CA -0.422 61.975 62.300 0.162 0.000 0.832 29 V CB 1.259 33.196 31.823 0.190 0.000 0.999 29 V HN 0.818 nan 8.190 nan 0.000 0.439 30 T N 4.675 119.311 114.554 0.137 0.000 2.809 30 T HA 0.447 4.808 4.350 0.019 0.000 0.296 30 T C -0.097 174.683 174.700 0.134 0.000 1.015 30 T CA -0.397 61.769 62.100 0.110 0.000 0.954 30 T CB 1.373 70.292 68.868 0.085 0.000 0.950 30 T HN 0.624 nan 8.240 nan 0.000 0.450 31 V N 2.591 122.532 119.914 0.046 0.000 2.649 31 V HA 0.860 4.991 4.120 0.019 0.000 0.292 31 V C -0.391 175.756 176.094 0.088 0.000 1.055 31 V CA -0.516 61.800 62.300 0.026 0.000 1.023 31 V CB 0.377 32.131 31.823 -0.115 0.000 0.992 31 V HN 1.138 nan 8.190 nan 0.000 0.480 32 H N 0.173 119.211 119.070 -0.052 0.000 3.005 32 H HA 0.642 5.208 4.556 0.016 0.000 0.311 32 H C -1.169 174.147 175.328 -0.020 0.000 1.366 32 H CA -0.528 55.500 56.048 -0.034 0.000 1.210 32 H CB 1.380 31.133 29.762 -0.014 0.000 1.894 32 H HN 0.566 nan 8.280 nan 0.000 0.520 33 T N 2.471 116.968 114.554 -0.095 0.000 2.864 33 T HA 0.240 4.601 4.350 0.019 0.000 0.310 33 T C -0.518 174.198 174.700 0.026 0.000 1.040 33 T CA -0.566 61.456 62.100 -0.131 0.000 0.977 33 T CB 0.488 69.317 68.868 -0.065 0.000 0.976 33 T HN 0.795 nan 8.240 nan 0.000 0.459 34 E N 1.962 122.194 120.200 0.054 0.000 2.269 34 E HA -0.257 4.105 4.350 0.019 0.000 0.223 34 E C 1.170 177.889 176.600 0.200 0.000 1.244 34 E CA 0.653 57.138 56.400 0.141 0.000 0.713 34 E CB -1.509 28.222 29.700 0.052 0.000 1.178 34 E HN 1.184 nan 8.360 nan 0.000 0.370 35 G N -0.553 108.484 108.800 0.395 0.000 2.196 35 G HA2 -0.395 3.576 3.960 0.019 0.000 0.268 35 G HA3 -0.395 3.576 3.960 0.019 0.000 0.268 35 G C 0.362 175.321 174.900 0.098 0.000 0.975 35 G CA 1.154 46.332 45.100 0.131 0.000 0.648 35 G HN 0.301 nan 8.290 nan 0.000 0.538 36 K N 0.137 120.608 120.400 0.119 0.000 2.288 36 K HA 0.572 4.903 4.320 0.019 0.000 0.234 36 K C 0.565 177.210 176.600 0.075 0.000 1.037 36 K CA -0.488 55.843 56.287 0.073 0.000 0.914 36 K CB 1.005 33.536 32.500 0.051 0.000 1.197 36 K HN 0.117 nan 8.250 nan 0.000 0.471 37 S N 1.275 117.004 115.700 0.048 0.000 2.558 37 S HA -0.053 4.428 4.470 0.019 0.000 0.293 37 S C 0.139 174.754 174.600 0.024 0.000 1.292 37 S CA -0.390 57.829 58.200 0.032 0.000 1.063 37 S CB 0.045 63.264 63.200 0.031 0.000 0.831 37 S HN 0.352 nan 8.310 nan 0.000 0.499 38 L N 4.847 126.068 121.223 -0.004 0.000 2.540 38 L HA 0.150 4.501 4.340 0.019 0.000 0.276 38 L C -0.594 176.310 176.870 0.057 0.000 1.212 38 L CA 0.532 55.375 54.840 0.004 0.000 0.893 38 L CB 0.223 42.272 42.059 -0.016 0.000 1.138 38 L HN 0.423 nan 8.230 nan 0.000 0.491 39 V N 6.335 126.280 119.914 0.051 0.000 2.370 39 V HA 0.140 4.272 4.120 0.019 0.000 0.279 39 V C -0.143 176.035 176.094 0.141 0.000 1.029 39 V CA -0.737 61.615 62.300 0.086 0.000 0.870 39 V CB 1.161 33.002 31.823 0.030 0.000 0.984 39 V HN 0.799 nan 8.190 nan 0.000 0.451 40 W N 5.942 127.235 121.300 -0.012 0.000 2.381 40 W HA 0.366 5.032 4.660 0.011 0.000 0.321 40 W C 0.158 176.704 176.519 0.044 0.000 1.407 40 W CA 0.226 57.591 57.345 0.033 0.000 1.274 40 W CB 1.092 30.581 29.460 0.048 0.000 1.310 40 W HN 0.770 nan 8.180 nan 0.000 0.551 41 T N 0.760 115.027 114.554 -0.479 0.000 2.812 41 T HA 0.136 4.497 4.350 0.019 0.000 0.294 41 T C 0.616 174.737 174.700 -0.965 0.000 1.159 41 T CA -0.503 61.219 62.100 -0.630 0.000 1.008 41 T CB 1.574 70.163 68.868 -0.464 0.000 1.289 41 T HN 0.277 nan 8.240 nan 0.000 0.514 42 S N -0.057 114.776 115.700 -1.444 0.000 2.370 42 S HA -0.134 4.348 4.470 0.019 0.000 0.226 42 S C 1.941 176.254 174.600 -0.480 0.000 1.033 42 S CA 2.457 60.040 58.200 -1.028 0.000 1.011 42 S CB -1.220 61.420 63.200 -0.933 0.000 0.852 42 S HN 0.810 nan 8.310 nan 0.000 0.457 43 T N 1.924 116.218 114.554 -0.432 0.000 2.684 43 T HA -0.041 4.320 4.350 0.019 0.000 0.267 43 T C 2.055 176.599 174.700 -0.260 0.000 1.036 43 T CA 1.427 63.364 62.100 -0.272 0.000 1.148 43 T CB -0.717 68.010 68.868 -0.234 0.000 0.863 43 T HN 0.527 nan 8.240 nan 0.000 0.436 44 A N 1.466 124.060 122.820 -0.377 0.000 1.902 44 A HA -0.192 4.140 4.320 0.019 0.000 0.217 44 A C 2.160 179.484 177.584 -0.433 0.000 1.181 44 A CA 1.783 53.585 52.037 -0.392 0.000 0.623 44 A CB -0.948 17.787 19.000 -0.443 0.000 0.818 44 A HN 0.658 nan 8.150 nan 0.000 0.443 45 H N 0.278 118.914 119.070 -0.724 0.000 2.290 45 H HA -0.159 4.407 4.556 0.017 0.000 0.298 45 H C 1.337 176.593 175.328 -0.120 0.000 1.087 45 H CA 2.176 57.974 56.048 -0.418 0.000 1.291 45 H CB -0.216 29.391 29.762 -0.259 0.000 1.369 45 H HN 0.386 nan 8.280 nan 0.000 0.492 46 D N 0.384 120.872 120.400 0.146 0.000 2.149 46 D HA -0.087 4.565 4.640 0.019 0.000 0.201 46 D C 2.320 178.709 176.300 0.148 0.000 0.972 46 D CA 0.754 54.884 54.000 0.217 0.000 0.835 46 D CB -0.224 40.688 40.800 0.187 0.000 0.966 46 D HN 0.566 nan 8.370 nan 0.000 0.476 47 E N 0.219 120.417 120.200 -0.003 0.000 2.085 47 E HA -0.147 4.215 4.350 0.019 0.000 0.194 47 E C 2.280 178.685 176.600 -0.326 0.000 0.994 47 E CA 0.508 56.872 56.400 -0.061 0.000 0.801 47 E CB -0.113 29.558 29.700 -0.048 0.000 0.743 47 E HN 0.284 nan 8.360 nan 0.000 0.453 48 L N 0.495 121.506 121.223 -0.354 0.000 2.083 48 L HA -0.189 4.162 4.340 0.019 0.000 0.209 48 L C 2.570 179.042 176.870 -0.662 0.000 1.083 48 L CA 0.975 55.423 54.840 -0.653 0.000 0.752 48 L CB -0.401 41.352 42.059 -0.509 0.000 0.899 48 L HN 0.134 nan 8.230 nan 0.000 0.433 49 A N -0.697 121.966 122.820 -0.263 0.000 1.877 49 A HA -0.253 4.078 4.320 0.019 0.000 0.216 49 A C 2.029 179.540 177.584 -0.122 0.000 1.186 49 A CA 1.645 53.605 52.037 -0.127 0.000 0.620 49 A CB -0.885 18.062 19.000 -0.088 0.000 0.822 49 A HN 0.376 nan 8.150 nan 0.000 0.443 50 Y N -1.269 118.971 120.300 -0.100 0.000 2.263 50 Y HA -0.188 4.373 4.550 0.018 0.000 0.292 50 Y C 2.903 178.779 175.900 -0.040 0.000 1.130 50 Y CA 0.988 59.097 58.100 0.016 0.000 1.179 50 Y CB -0.787 37.755 38.460 0.136 0.000 0.998 50 Y HN 0.486 nan 8.280 nan 0.000 0.532 51 C N -0.280 118.856 119.300 -0.272 0.000 2.429 51 C HA -0.205 4.267 4.460 0.019 0.000 0.277 51 C C 2.619 177.535 174.990 -0.125 0.000 1.262 51 C CA 0.819 59.566 59.018 -0.452 0.000 1.733 51 C CB -1.560 25.635 27.740 -0.909 0.000 2.010 51 C HN 0.489 nan 8.230 nan 0.000 0.483 52 F N 0.466 120.358 119.950 -0.096 0.000 2.216 52 F HA -0.070 4.468 4.527 0.019 0.000 0.300 52 F C 2.484 178.250 175.800 -0.056 0.000 1.085 52 F CA 1.743 59.704 58.000 -0.064 0.000 1.326 52 F CB -1.566 37.405 39.000 -0.048 0.000 1.027 52 F HN 0.508 nan 8.300 nan 0.000 0.497 53 H N 0.332 119.435 119.070 0.056 0.000 2.321 53 H HA -0.142 4.426 4.556 0.019 0.000 0.300 53 H C 1.503 176.795 175.328 -0.059 0.000 1.087 53 H CA 1.878 57.918 56.048 -0.013 0.000 1.319 53 H CB -0.090 29.642 29.762 -0.051 0.000 1.379 53 H HN 0.102 nan 8.280 nan 0.000 0.501 54 D N 0.728 121.028 120.400 -0.167 0.000 2.123 54 D HA -0.130 4.521 4.640 0.019 0.000 0.196 54 D C 2.516 178.486 176.300 -0.550 0.000 0.992 54 D CA 1.056 54.768 54.000 -0.481 0.000 0.833 54 D CB -0.269 40.082 40.800 -0.748 0.000 0.954 54 D HN 0.471 nan 8.370 nan 0.000 0.455 55 I N 1.153 121.546 120.570 -0.296 0.000 2.179 55 I HA -0.265 3.916 4.170 0.019 0.000 0.242 55 I C 2.502 178.588 176.117 -0.053 0.000 1.088 55 I CA 1.140 62.403 61.300 -0.061 0.000 1.357 55 I CB -0.250 37.815 38.000 0.108 0.000 1.051 55 I HN -0.076 nan 8.210 nan 0.000 0.409 56 A N -0.365 122.403 122.820 -0.087 0.000 1.940 56 A HA -0.233 4.098 4.320 0.019 0.000 0.219 56 A C 2.274 179.793 177.584 -0.108 0.000 1.176 56 A CA 1.855 53.840 52.037 -0.086 0.000 0.631 56 A CB -1.111 17.836 19.000 -0.088 0.000 0.814 56 A HN 0.584 nan 8.150 nan 0.000 0.446 57 C N -0.237 118.946 119.300 -0.195 0.000 2.618 57 C HA 0.124 4.596 4.460 0.019 0.000 0.264 57 C C 0.771 175.731 174.990 -0.049 0.000 1.334 57 C CA -0.049 58.875 59.018 -0.158 0.000 1.731 57 C CB -1.122 26.451 27.740 -0.278 0.000 1.852 57 C HN 0.588 nan 8.230 nan 0.000 0.566 58 D N 0.666 121.064 120.400 -0.005 0.000 2.412 58 D HA 0.153 4.804 4.640 0.019 0.000 0.224 58 D C 1.218 177.564 176.300 0.077 0.000 1.093 58 D CA -0.270 53.791 54.000 0.103 0.000 0.850 58 D CB 0.505 41.470 40.800 0.275 0.000 1.046 58 D HN 0.378 nan 8.370 nan 0.000 0.507 59 R N 2.728 123.261 120.500 0.055 0.000 2.280 59 R HA 0.013 4.364 4.340 0.019 0.000 0.207 59 R C 0.798 177.114 176.300 0.026 0.000 1.043 59 R CA 0.509 56.627 56.100 0.030 0.000 1.006 59 R CB 0.167 30.478 30.300 0.019 0.000 0.885 59 R HN 0.470 nan 8.270 nan 0.000 0.467 60 E N 1.185 121.411 120.200 0.043 0.000 2.481 60 E HA 0.016 4.377 4.350 0.019 0.000 0.195 60 E C -0.225 176.373 176.600 -0.004 0.000 1.047 60 E CA 0.082 56.490 56.400 0.015 0.000 0.867 60 E CB 0.031 29.740 29.700 0.015 0.000 0.858 60 E HN 0.305 nan 8.360 nan 0.000 0.513 61 N N 1.915 120.632 118.700 0.027 0.000 2.420 61 N HA 0.028 4.780 4.740 0.019 0.000 0.262 61 N C 0.630 176.137 175.510 -0.006 0.000 1.144 61 N CA 0.313 53.371 53.050 0.014 0.000 0.952 61 N CB 1.149 39.675 38.487 0.064 0.000 1.081 61 N HN 0.100 nan 8.380 nan 0.000 0.480 62 K N 0.526 120.913 120.400 -0.022 0.000 2.242 62 K HA 0.151 4.483 4.320 0.019 0.000 0.200 62 K C 0.305 176.884 176.600 -0.035 0.000 1.050 62 K CA 0.398 56.669 56.287 -0.028 0.000 0.981 62 K CB 0.762 33.247 32.500 -0.026 0.000 0.795 62 K HN 0.283 nan 8.250 nan 0.000 0.477 63 V N 0.635 120.523 119.914 -0.044 0.000 3.077 63 V HA 0.311 4.443 4.120 0.019 0.000 0.299 63 V C -1.923 174.126 176.094 -0.075 0.000 1.276 63 V CA -0.883 61.381 62.300 -0.061 0.000 0.993 63 V CB 2.317 34.097 31.823 -0.071 0.000 1.076 63 V HN -0.226 nan 8.190 nan 0.000 0.434 64 V N 6.614 126.484 119.914 -0.073 0.000 2.495 64 V HA 0.594 4.726 4.120 0.019 0.000 0.298 64 V C -0.238 175.798 176.094 -0.097 0.000 1.031 64 V CA -0.463 61.802 62.300 -0.060 0.000 0.871 64 V CB 1.710 33.527 31.823 -0.009 0.000 0.988 64 V HN 0.701 nan 8.190 nan 0.000 0.432 65 I N 5.315 125.808 120.570 -0.130 0.000 2.362 65 I HA 0.398 4.580 4.170 0.019 0.000 0.289 65 I C -0.781 175.333 176.117 -0.004 0.000 0.994 65 I CA -0.630 60.593 61.300 -0.128 0.000 1.158 65 I CB 1.708 39.525 38.000 -0.306 0.000 1.315 65 I HN 0.387 nan 8.210 nan 0.000 0.451 66 L N 6.940 128.202 121.223 0.065 0.000 2.272 66 L HA 0.657 5.008 4.340 0.019 0.000 0.289 66 L C -0.227 176.795 176.870 0.254 0.000 1.032 66 L CA 0.587 55.535 54.840 0.181 0.000 0.810 66 L CB 1.473 43.668 42.059 0.227 0.000 1.205 66 L HN 0.652 nan 8.230 nan 0.000 0.422 67 T N 2.434 117.151 114.554 0.271 0.000 2.787 67 T HA 0.824 5.186 4.350 0.019 0.000 0.297 67 T C -0.311 174.478 174.700 0.148 0.000 1.221 67 T CA -0.015 62.282 62.100 0.327 0.000 1.006 67 T CB 1.308 70.297 68.868 0.201 0.000 1.328 67 T HN 0.808 nan 8.240 nan 0.000 0.509 68 G N -0.082 108.783 108.800 0.109 0.000 2.938 68 G HA2 0.668 4.640 3.960 0.019 0.000 0.258 68 G HA3 0.668 4.640 3.960 0.019 0.000 0.258 68 G C -0.817 174.098 174.900 0.024 0.000 1.356 68 G CA -0.351 44.669 45.100 -0.134 0.000 1.052 68 G HN 0.795 nan 8.290 nan 0.000 0.550 69 T N -2.276 112.286 114.554 0.013 0.000 2.900 69 T HA 0.628 4.989 4.350 0.019 0.000 0.303 69 T C 0.316 175.043 174.700 0.044 0.000 1.142 69 T CA 1.398 63.524 62.100 0.043 0.000 1.007 69 T CB 0.920 69.811 68.868 0.038 0.000 1.156 69 T HN 2.409 nan 8.240 nan 0.000 0.490 70 G N 3.970 112.798 108.800 0.046 0.000 2.645 70 G HA2 -0.141 3.831 3.960 0.019 0.000 0.239 70 G HA3 -0.141 3.831 3.960 0.019 0.000 0.239 70 G C -1.867 173.061 174.900 0.048 0.000 1.331 70 G CA -0.026 45.100 45.100 0.043 0.000 0.890 70 G HN 0.684 nan 8.290 nan 0.000 0.572 71 P HA 0.173 nan 4.420 nan 0.000 0.225 71 P C 0.706 178.035 177.300 0.047 0.000 1.156 71 P CA 1.317 64.441 63.100 0.040 0.000 0.787 71 P CB 0.177 31.896 31.700 0.031 0.000 0.802 72 S N -1.116 114.617 115.700 0.054 0.000 2.532 72 S HA 0.362 4.844 4.470 0.019 0.000 0.301 72 S C 0.144 174.811 174.600 0.110 0.000 1.083 72 S CA -0.562 57.681 58.200 0.072 0.000 1.025 72 S CB 1.262 64.495 63.200 0.056 0.000 1.056 72 S HN -0.065 nan 8.310 nan 0.000 0.494 73 F N 1.723 121.668 119.950 -0.008 0.000 2.094 73 F HA 0.234 4.771 4.527 0.016 0.000 0.291 73 F C 0.900 176.723 175.800 0.038 0.000 1.109 73 F CA 0.681 58.690 58.000 0.015 0.000 1.221 73 F CB 0.272 39.262 39.000 -0.017 0.000 1.014 73 F HN 0.564 nan 8.300 nan 0.000 0.473 74 C N 2.717 122.161 119.300 0.240 0.000 3.044 74 C HA 0.317 4.788 4.460 0.019 0.000 0.382 74 C C -0.550 174.500 174.990 0.101 0.000 1.071 74 C CA -0.392 58.698 59.018 0.121 0.000 1.296 74 C CB -0.502 27.312 27.740 0.123 0.000 1.730 74 C HN 0.622 nan 8.230 nan 0.000 0.513 75 N N 2.878 121.620 118.700 0.069 0.000 2.377 75 N HA 0.206 4.957 4.740 0.019 0.000 0.259 75 N C -0.448 175.087 175.510 0.042 0.000 1.332 75 N CA -0.005 53.071 53.050 0.043 0.000 0.877 75 N CB 0.428 38.933 38.487 0.030 0.000 1.299 75 N HN 0.862 nan 8.380 nan 0.000 0.501 76 E N 0.500 120.736 120.200 0.061 0.000 2.314 76 E HA 0.543 4.905 4.350 0.019 0.000 0.272 76 E C -1.643 175.015 176.600 0.097 0.000 0.884 76 E CA -0.801 55.638 56.400 0.065 0.000 0.753 76 E CB 2.439 32.174 29.700 0.059 0.000 1.213 76 E HN 0.266 nan 8.360 nan 0.000 0.432 77 I N 2.226 122.839 120.570 0.071 0.000 2.647 77 I HA 0.333 4.515 4.170 0.019 0.000 0.295 77 I C -1.610 174.538 176.117 0.051 0.000 1.078 77 I CA -0.631 60.712 61.300 0.072 0.000 1.048 77 I CB 1.891 39.827 38.000 -0.106 0.000 1.239 77 I HN 0.454 nan 8.210 nan 0.000 0.421 78 D N 5.777 126.217 120.400 0.066 0.000 2.479 78 D HA 0.210 4.861 4.640 0.019 0.000 0.247 78 D C 0.498 176.891 176.300 0.155 0.000 1.119 78 D CA -0.217 53.827 54.000 0.074 0.000 0.922 78 D CB 0.340 41.144 40.800 0.005 0.000 1.014 78 D HN 0.395 nan 8.370 nan 0.000 0.510 79 F N 1.019 121.094 119.950 0.208 0.000 2.250 79 F HA -0.170 4.367 4.527 0.017 0.000 0.301 79 F C 2.690 178.618 175.800 0.213 0.000 1.077 79 F CA 1.691 59.849 58.000 0.262 0.000 1.348 79 F CB -0.389 38.689 39.000 0.131 0.000 1.040 79 F HN 0.421 nan 8.300 nan 0.000 0.509 80 T N -3.325 111.390 114.554 0.268 0.000 3.035 80 T HA -0.122 4.239 4.350 0.019 0.000 0.268 80 T C 2.037 176.753 174.700 0.026 0.000 1.109 80 T CA 0.957 63.135 62.100 0.131 0.000 1.119 80 T CB -0.735 68.175 68.868 0.070 0.000 0.900 80 T HN 0.297 nan 8.240 nan 0.000 0.503 81 S N 0.043 115.699 115.700 -0.073 0.000 2.515 81 S HA 0.202 4.684 4.470 0.019 0.000 0.231 81 S C 0.144 174.473 174.600 -0.452 0.000 0.987 81 S CA -0.525 57.488 58.200 -0.312 0.000 0.936 81 S CB -0.774 62.129 63.200 -0.494 0.000 0.766 81 S HN 0.494 nan 8.310 nan 0.000 0.528 82 F N 2.140 122.040 119.950 -0.083 0.000 2.425 82 F HA 0.518 5.054 4.527 0.015 0.000 0.331 82 F C 0.320 176.049 175.800 -0.118 0.000 1.085 82 F CA -1.330 56.591 58.000 -0.132 0.000 1.028 82 F CB 0.823 39.746 39.000 -0.128 0.000 1.177 82 F HN -0.045 nan 8.300 nan 0.000 0.487 83 N N 3.562 122.256 118.700 -0.010 0.000 2.457 83 N HA 0.339 5.091 4.740 0.019 0.000 0.250 83 N C -0.234 175.157 175.510 -0.198 0.000 0.982 83 N CA -0.177 52.825 53.050 -0.079 0.000 0.941 83 N CB 1.523 39.941 38.487 -0.115 0.000 1.120 83 N HN 0.613 nan 8.380 nan 0.000 0.505 84 L N 0.393 121.553 121.223 -0.106 0.000 3.122 84 L HA 0.330 4.681 4.340 0.019 0.000 0.274 84 L C 1.683 178.704 176.870 0.250 0.000 1.222 84 L CA -0.068 54.714 54.840 -0.097 0.000 1.028 84 L CB 0.647 42.764 42.059 0.097 0.000 1.386 84 L HN 0.517 nan 8.230 nan 0.000 0.578 85 G N 0.027 108.911 108.800 0.140 0.000 2.595 85 G HA2 0.019 3.990 3.960 0.019 0.000 0.213 85 G HA3 0.019 3.990 3.960 0.019 0.000 0.213 85 G C 0.700 175.721 174.900 0.202 0.000 1.141 85 G CA 0.850 46.050 45.100 0.167 0.000 0.806 85 G HN 0.333 nan 8.290 nan 0.000 0.530 86 T N -3.440 111.243 114.554 0.215 0.000 2.916 86 T HA 0.571 4.933 4.350 0.019 0.000 0.292 86 T C -2.347 172.521 174.700 0.280 0.000 1.064 86 T CA -1.598 60.629 62.100 0.212 0.000 1.011 86 T CB 2.659 71.643 68.868 0.193 0.000 1.152 86 T HN -0.188 nan 8.240 nan 0.000 0.510 87 P HA -0.088 nan 4.420 nan 0.000 0.217 87 P C 1.289 178.740 177.300 0.251 0.000 1.150 87 P CA 1.563 64.802 63.100 0.231 0.000 0.832 87 P CB -0.292 31.497 31.700 0.148 0.000 0.787 88 H N -1.315 117.834 119.070 0.132 0.000 2.428 88 H HA -0.029 4.539 4.556 0.020 0.000 0.296 88 H C 1.386 176.772 175.328 0.097 0.000 1.062 88 H CA 1.400 57.506 56.048 0.097 0.000 1.350 88 H CB -0.916 28.881 29.762 0.058 0.000 1.403 88 H HN -0.040 nan 8.280 nan 0.000 0.533 89 D N 0.421 120.582 120.400 -0.399 0.000 2.117 89 D HA -0.148 4.504 4.640 0.019 0.000 0.198 89 D C 1.526 177.746 176.300 -0.133 0.000 0.982 89 D CA 1.006 54.813 54.000 -0.322 0.000 0.828 89 D CB -0.588 40.023 40.800 -0.316 0.000 0.967 89 D HN 0.525 nan 8.370 nan 0.000 0.464 90 W N 1.236 122.523 121.300 -0.022 0.000 2.425 90 W HA -0.111 4.560 4.660 0.019 0.000 0.277 90 W C 2.027 178.586 176.519 0.067 0.000 1.231 90 W CA 0.684 58.051 57.345 0.036 0.000 1.248 90 W CB -0.100 29.387 29.460 0.044 0.000 1.117 90 W HN -0.030 nan 8.180 nan 0.000 0.568 91 D N 0.144 120.703 120.400 0.265 0.000 2.178 91 D HA -0.181 4.470 4.640 0.019 0.000 0.202 91 D C 1.840 178.266 176.300 0.210 0.000 0.974 91 D CA 1.411 55.549 54.000 0.229 0.000 0.841 91 D CB -0.023 40.883 40.800 0.177 0.000 0.953 91 D HN 0.171 nan 8.370 nan 0.000 0.478 92 E N -0.004 120.272 120.200 0.126 0.000 2.077 92 E HA -0.157 4.205 4.350 0.019 0.000 0.193 92 E C 2.441 179.146 176.600 0.174 0.000 0.989 92 E CA 0.720 57.196 56.400 0.126 0.000 0.800 92 E CB -0.086 29.635 29.700 0.035 0.000 0.746 92 E HN 0.450 nan 8.360 nan 0.000 0.452 93 I N 1.144 121.767 120.570 0.089 0.000 2.252 93 I HA -0.255 3.926 4.170 0.019 0.000 0.245 93 I C 2.492 178.750 176.117 0.235 0.000 1.102 93 I CA 0.953 62.287 61.300 0.057 0.000 1.385 93 I CB -0.227 37.665 38.000 -0.180 0.000 1.064 93 I HN 0.057 nan 8.210 nan 0.000 0.414 94 I N 0.036 120.793 120.570 0.313 0.000 2.163 94 I HA -0.340 3.842 4.170 0.019 0.000 0.243 94 I C 2.516 178.796 176.117 0.272 0.000 1.085 94 I CA 1.681 63.172 61.300 0.317 0.000 1.347 94 I CB -0.402 37.783 38.000 0.308 0.000 1.044 94 I HN 0.145 nan 8.210 nan 0.000 0.408 95 F N 1.819 121.861 119.950 0.153 0.000 2.134 95 F HA -0.199 4.339 4.527 0.019 0.000 0.299 95 F C 2.525 178.399 175.800 0.124 0.000 1.097 95 F CA 1.608 59.679 58.000 0.118 0.000 1.264 95 F CB -0.074 38.983 39.000 0.096 0.000 1.001 95 F HN -0.024 nan 8.300 nan 0.000 0.479 96 E N 0.107 120.480 120.200 0.288 0.000 2.208 96 E HA -0.040 4.322 4.350 0.019 0.000 0.193 96 E C 2.482 179.225 176.600 0.238 0.000 0.988 96 E CA 0.917 57.463 56.400 0.244 0.000 0.828 96 E CB -1.044 28.887 29.700 0.385 0.000 0.763 96 E HN 0.517 nan 8.360 nan 0.000 0.478 97 G N 1.184 110.181 108.800 0.329 0.000 2.402 97 G HA2 -0.296 3.675 3.960 0.019 0.000 0.216 97 G HA3 -0.296 3.675 3.960 0.019 0.000 0.216 97 G C 1.551 176.527 174.900 0.126 0.000 1.162 97 G CA 0.589 45.875 45.100 0.310 0.000 0.777 97 G HN 0.261 nan 8.290 nan 0.000 0.539 98 Q N -0.230 119.600 119.800 0.048 0.000 2.061 98 Q HA -0.117 4.234 4.340 0.019 0.000 0.204 98 Q C 3.075 179.008 176.000 -0.111 0.000 0.984 98 Q CA 1.633 57.408 55.803 -0.047 0.000 0.846 98 Q CB -0.172 28.495 28.738 -0.120 0.000 0.902 98 Q HN 0.302 nan 8.270 nan 0.000 0.421 99 R N 0.214 120.596 120.500 -0.196 0.000 2.096 99 R HA -0.118 4.234 4.340 0.019 0.000 0.235 99 R C 2.218 178.476 176.300 -0.071 0.000 1.127 99 R CA 1.176 57.156 56.100 -0.200 0.000 0.968 99 R CB -1.240 28.876 30.300 -0.306 0.000 0.861 99 R HN 0.342 nan 8.270 nan 0.000 0.440 100 L N 0.663 121.870 121.223 -0.027 0.000 1.970 100 L HA -0.078 4.273 4.340 0.019 0.000 0.212 100 L C 2.129 179.075 176.870 0.127 0.000 1.071 100 L CA 1.961 56.830 54.840 0.049 0.000 0.751 100 L CB -0.548 41.475 42.059 -0.059 0.000 0.889 100 L HN 0.227 nan 8.230 nan 0.000 0.432 101 L N -0.898 120.353 121.223 0.048 0.000 2.131 101 L HA -0.083 4.268 4.340 0.019 0.000 0.206 101 L C 2.276 179.117 176.870 -0.048 0.000 1.087 101 L CA 0.698 55.538 54.840 0.000 0.000 0.767 101 L CB -0.765 41.285 42.059 -0.014 0.000 0.917 101 L HN 0.337 nan 8.230 nan 0.000 0.441 102 N N 0.497 119.169 118.700 -0.047 0.000 2.188 102 N HA -0.141 4.610 4.740 0.019 0.000 0.184 102 N C 1.583 177.063 175.510 -0.049 0.000 1.018 102 N CA 1.085 54.097 53.050 -0.063 0.000 0.858 102 N CB -0.386 38.057 38.487 -0.073 0.000 0.989 102 N HN 0.309 nan 8.380 nan 0.000 0.426 103 N N 1.153 119.845 118.700 -0.013 0.000 2.142 103 N HA -0.090 4.662 4.740 0.019 0.000 0.186 103 N C 1.778 177.269 175.510 -0.032 0.000 1.023 103 N CA 0.283 53.353 53.050 0.034 0.000 0.852 103 N CB -0.569 37.988 38.487 0.116 0.000 0.998 103 N HN 0.152 nan 8.380 nan 0.000 0.424 104 L N 1.055 122.197 121.223 -0.135 0.000 2.012 104 L HA -0.060 4.292 4.340 0.019 0.000 0.210 104 L C 1.814 178.508 176.870 -0.293 0.000 1.073 104 L CA 1.486 56.035 54.840 -0.485 0.000 0.748 104 L CB -0.649 41.044 42.059 -0.610 0.000 0.891 104 L HN 0.147 nan 8.230 nan 0.000 0.431 105 L N -0.710 120.402 121.223 -0.185 0.000 2.376 105 L HA -0.099 4.252 4.340 0.019 0.000 0.219 105 L C 2.461 179.267 176.870 -0.106 0.000 1.133 105 L CA 1.041 55.794 54.840 -0.144 0.000 0.816 105 L CB -0.572 41.413 42.059 -0.124 0.000 0.933 105 L HN 0.520 nan 8.230 nan 0.000 0.449 106 S N -0.443 115.205 115.700 -0.087 0.000 2.522 106 S HA 0.036 4.517 4.470 0.019 0.000 0.227 106 S C 0.908 175.474 174.600 -0.057 0.000 0.986 106 S CA -0.227 57.940 58.200 -0.055 0.000 0.929 106 S CB -0.489 62.697 63.200 -0.023 0.000 0.769 106 S HN 0.235 nan 8.310 nan 0.000 0.529 107 I N 2.377 122.895 120.570 -0.086 0.000 2.668 107 I HA 0.054 4.235 4.170 0.019 0.000 0.285 107 I C 0.789 176.872 176.117 -0.057 0.000 1.168 107 I CA 0.465 61.719 61.300 -0.077 0.000 1.424 107 I CB 0.479 38.410 38.000 -0.114 0.000 1.377 107 I HN 0.326 nan 8.210 nan 0.000 0.560 108 E N 5.911 126.093 120.200 -0.030 0.000 2.511 108 E HA 0.178 4.539 4.350 0.019 0.000 0.214 108 E C -0.756 175.841 176.600 -0.004 0.000 1.062 108 E CA -0.184 56.214 56.400 -0.004 0.000 1.213 108 E CB 0.596 30.313 29.700 0.028 0.000 1.214 108 E HN 0.529 nan 8.360 nan 0.000 0.441 109 V N -3.099 116.800 119.914 -0.024 0.000 3.040 109 V HA 0.617 4.749 4.120 0.019 0.000 0.312 109 V C -2.914 173.155 176.094 -0.042 0.000 1.115 109 V CA -3.258 59.025 62.300 -0.028 0.000 0.998 109 V CB 1.786 33.591 31.823 -0.029 0.000 1.042 109 V HN -0.114 nan 8.190 nan 0.000 0.433 110 P HA 0.228 nan 4.420 nan 0.000 0.265 110 P C -0.741 176.521 177.300 -0.063 0.000 1.193 110 P CA 0.224 63.294 63.100 -0.050 0.000 0.765 110 P CB 0.614 32.288 31.700 -0.044 0.000 0.823 111 V N 5.414 125.284 119.914 -0.072 0.000 2.448 111 V HA 0.394 4.525 4.120 0.019 0.000 0.295 111 V C 0.266 176.318 176.094 -0.070 0.000 1.025 111 V CA -0.412 61.842 62.300 -0.078 0.000 0.859 111 V CB 1.447 33.209 31.823 -0.103 0.000 0.988 111 V HN 0.373 nan 8.190 nan 0.000 0.431 112 I N 4.017 124.547 120.570 -0.067 0.000 2.362 112 I HA 0.682 4.864 4.170 0.019 0.000 0.289 112 I C 0.432 176.529 176.117 -0.033 0.000 0.994 112 I CA -0.454 60.811 61.300 -0.059 0.000 1.158 112 I CB 1.810 39.762 38.000 -0.080 0.000 1.315 112 I HN 0.682 nan 8.210 nan 0.000 0.451 113 A N 5.220 128.028 122.820 -0.020 0.000 2.309 113 A HA 0.834 5.166 4.320 0.019 0.000 0.298 113 A C -0.103 177.494 177.584 0.023 0.000 1.165 113 A CA -0.454 51.590 52.037 0.011 0.000 0.821 113 A CB 0.860 19.849 19.000 -0.019 0.000 1.102 113 A HN 0.799 nan 8.150 nan 0.000 0.500 114 A N 2.756 125.617 122.820 0.068 0.000 2.431 114 A HA 0.556 4.887 4.320 0.019 0.000 0.318 114 A C -0.591 177.068 177.584 0.125 0.000 1.330 114 A CA -0.370 51.717 52.037 0.083 0.000 0.804 114 A CB 0.304 19.354 19.000 0.083 0.000 1.135 114 A HN 0.912 nan 8.150 nan 0.000 0.483 115 V N 4.670 124.614 119.914 0.051 0.000 2.356 115 V HA 0.075 4.207 4.120 0.019 0.000 0.258 115 V C 1.134 177.267 176.094 0.065 0.000 1.065 115 V CA -0.222 62.063 62.300 -0.025 0.000 0.935 115 V CB 0.130 31.853 31.823 -0.166 0.000 1.061 115 V HN 0.960 nan 8.190 nan 0.000 0.484 116 N N 3.860 122.669 118.700 0.183 0.000 2.412 116 N HA 0.145 4.896 4.740 0.019 0.000 0.184 116 N C 0.516 176.079 175.510 0.089 0.000 1.101 116 N CA 0.823 53.954 53.050 0.136 0.000 0.881 116 N CB 1.376 39.960 38.487 0.161 0.000 0.969 116 N HN 0.678 nan 8.380 nan 0.000 0.459 117 G N -0.097 108.745 108.800 0.070 0.000 2.341 117 G HA2 0.288 4.260 3.960 0.019 0.000 0.299 117 G HA3 0.288 4.260 3.960 0.019 0.000 0.299 117 G C -3.296 171.577 174.900 -0.046 0.000 1.274 117 G CA -0.896 44.214 45.100 0.016 0.000 0.853 117 G HN -0.111 nan 8.290 nan 0.000 0.493 118 P HA 0.284 nan 4.420 nan 0.000 0.262 118 P C -0.459 176.818 177.300 -0.040 0.000 1.182 118 P CA 0.133 63.178 63.100 -0.091 0.000 0.761 118 P CB 1.214 32.893 31.700 -0.034 0.000 0.795 119 V N 4.077 123.906 119.914 -0.141 0.000 2.443 119 V HA 0.353 4.485 4.120 0.019 0.000 0.293 119 V C 0.701 176.795 176.094 0.001 0.000 1.021 119 V CA 0.115 62.412 62.300 -0.004 0.000 0.848 119 V CB 1.507 33.317 31.823 -0.022 0.000 0.998 119 V HN 0.725 nan 8.190 nan 0.000 0.424 120 T N 1.844 116.407 114.554 0.015 0.000 3.003 120 T HA 0.386 4.748 4.350 0.019 0.000 0.261 120 T C 0.362 175.028 174.700 -0.057 0.000 1.003 120 T CA -0.225 61.871 62.100 -0.006 0.000 0.917 120 T CB -0.065 68.793 68.868 -0.016 0.000 1.084 120 T HN 0.521 nan 8.240 nan 0.000 0.522 121 N N 1.481 120.109 118.700 -0.120 0.000 2.296 121 N HA 0.551 5.302 4.740 0.019 0.000 0.294 121 N C 0.027 175.246 175.510 -0.485 0.000 1.033 121 N CA 0.133 52.960 53.050 -0.371 0.000 0.839 121 N CB 1.854 40.027 38.487 -0.524 0.000 1.395 121 N HN 0.375 nan 8.380 nan 0.000 0.479 122 A N 2.225 124.763 122.820 -0.470 0.000 2.745 122 A HA -0.134 4.197 4.320 0.019 0.000 0.296 122 A C -1.200 176.407 177.584 0.038 0.000 1.500 122 A CA 0.369 52.245 52.037 -0.268 0.000 0.766 122 A CB -1.284 17.311 19.000 -0.676 0.000 1.030 122 A HN 0.610 nan 8.150 nan 0.000 0.489 123 P HA -0.166 nan 4.420 nan 0.000 0.226 123 P C 1.372 178.892 177.300 0.367 0.000 1.153 123 P CA 1.259 64.584 63.100 0.375 0.000 0.777 123 P CB 0.018 32.075 31.700 0.596 0.000 0.794 124 E N 0.799 121.168 120.200 0.281 0.000 2.204 124 E HA -0.140 4.222 4.350 0.019 0.000 0.194 124 E C 1.980 178.532 176.600 -0.079 0.000 0.989 124 E CA 0.814 57.173 56.400 -0.067 0.000 0.824 124 E CB -1.159 28.498 29.700 -0.071 0.000 0.756 124 E HN 0.288 nan 8.360 nan 0.000 0.477 125 I N 2.105 122.701 120.570 0.044 0.000 2.113 125 I HA -0.179 4.002 4.170 0.019 0.000 0.238 125 I C -0.311 175.814 176.117 0.013 0.000 1.070 125 I CA 1.511 62.851 61.300 0.067 0.000 1.332 125 I CB -1.499 36.641 38.000 0.234 0.000 1.044 125 I HN 0.135 nan 8.210 nan 0.000 0.402 126 P HA -0.108 nan 4.420 nan 0.000 0.217 126 P C 1.868 179.111 177.300 -0.095 0.000 1.150 126 P CA 1.370 64.432 63.100 -0.063 0.000 0.832 126 P CB -0.079 31.478 31.700 -0.237 0.000 0.787 127 V N -0.673 119.157 119.914 -0.140 0.000 2.970 127 V HA -0.083 4.048 4.120 0.019 0.000 0.260 127 V C 2.388 178.323 176.094 -0.264 0.000 1.100 127 V CA 1.255 63.399 62.300 -0.259 0.000 1.122 127 V CB -1.163 30.380 31.823 -0.466 0.000 0.721 127 V HN 0.064 nan 8.190 nan 0.000 0.483 128 M N -0.605 118.860 119.600 -0.224 0.000 2.619 128 M HA 0.016 4.507 4.480 0.019 0.000 0.251 128 M C 0.975 177.181 176.300 -0.156 0.000 1.106 128 M CA 0.303 55.486 55.300 -0.196 0.000 1.086 128 M CB -0.117 32.368 32.600 -0.193 0.000 1.465 128 M HN 0.218 nan 8.290 nan 0.000 0.506 129 S N 0.869 116.488 115.700 -0.135 0.000 2.584 129 S HA -0.011 4.471 4.470 0.019 0.000 0.270 129 S C 0.799 175.340 174.600 -0.098 0.000 1.346 129 S CA -0.568 57.566 58.200 -0.110 0.000 1.018 129 S CB 0.601 63.751 63.200 -0.084 0.000 0.899 129 S HN 0.305 nan 8.310 nan 0.000 0.542 130 D N 0.396 120.746 120.400 -0.084 0.000 2.183 130 D HA 0.057 4.708 4.640 0.019 0.000 0.203 130 D C 0.264 176.527 176.300 -0.062 0.000 0.969 130 D CA 1.197 55.156 54.000 -0.069 0.000 0.842 130 D CB 0.137 40.901 40.800 -0.060 0.000 0.957 130 D HN 0.360 nan 8.370 nan 0.000 0.484 131 I N 0.895 121.429 120.570 -0.060 0.000 2.499 131 I HA 0.163 4.345 4.170 0.019 0.000 0.288 131 I C -0.994 175.094 176.117 -0.048 0.000 1.048 131 I CA -0.700 60.571 61.300 -0.049 0.000 1.062 131 I CB 3.058 41.033 38.000 -0.041 0.000 1.238 131 I HN -0.395 nan 8.210 nan 0.000 0.426 132 V N 7.247 127.134 119.914 -0.046 0.000 2.378 132 V HA 0.483 4.614 4.120 0.019 0.000 0.288 132 V C -0.217 175.873 176.094 -0.007 0.000 1.016 132 V CA -0.479 61.800 62.300 -0.035 0.000 0.840 132 V CB 1.596 33.379 31.823 -0.067 0.000 0.994 132 V HN 0.456 nan 8.190 nan 0.000 0.431 133 L N 4.234 125.465 121.223 0.015 0.000 2.329 133 L HA 0.954 5.305 4.340 0.019 0.000 0.279 133 L C 0.105 177.013 176.870 0.064 0.000 1.014 133 L CA -0.594 54.266 54.840 0.034 0.000 0.814 133 L CB 1.914 43.990 42.059 0.029 0.000 1.257 133 L HN 0.696 nan 8.230 nan 0.000 0.424 134 A N 2.026 124.893 122.820 0.079 0.000 2.393 134 A HA 0.864 5.195 4.320 0.019 0.000 0.306 134 A C -0.198 177.428 177.584 0.069 0.000 1.050 134 A CA -0.510 51.588 52.037 0.100 0.000 0.724 134 A CB 1.583 20.696 19.000 0.189 0.000 1.248 134 A HN 0.791 nan 8.150 nan 0.000 0.424 135 A N 0.851 123.704 122.820 0.055 0.000 2.448 135 A HA 0.391 4.722 4.320 0.019 0.000 0.239 135 A C 0.985 178.593 177.584 0.039 0.000 1.080 135 A CA -0.030 52.035 52.037 0.046 0.000 0.779 135 A CB 0.054 19.080 19.000 0.043 0.000 1.026 135 A HN 0.854 nan 8.150 nan 0.000 0.499 136 E N 0.757 120.977 120.200 0.034 0.000 2.209 136 E HA -0.157 4.204 4.350 0.019 0.000 0.196 136 E C 2.088 178.701 176.600 0.021 0.000 0.993 136 E CA 1.714 58.131 56.400 0.029 0.000 0.819 136 E CB -0.246 29.469 29.700 0.025 0.000 0.745 136 E HN 0.821 nan 8.360 nan 0.000 0.477 137 S N 0.082 115.791 115.700 0.015 0.000 2.562 137 S HA 0.241 4.723 4.470 0.019 0.000 0.221 137 S C 1.025 175.609 174.600 -0.025 0.000 0.975 137 S CA 0.118 58.320 58.200 0.003 0.000 0.918 137 S CB 0.070 63.276 63.200 0.008 0.000 0.772 137 S HN 0.198 nan 8.310 nan 0.000 0.531 138 A N 2.257 125.052 122.820 -0.040 0.000 2.498 138 A HA 0.518 4.849 4.320 0.019 0.000 0.239 138 A C 0.685 178.159 177.584 -0.184 0.000 1.068 138 A CA 0.236 52.182 52.037 -0.151 0.000 0.766 138 A CB -0.068 18.828 19.000 -0.173 0.000 1.003 138 A HN 0.671 nan 8.150 nan 0.000 0.497 139 T N -1.108 113.239 114.554 -0.345 0.000 2.883 139 T HA 0.758 5.120 4.350 0.019 0.000 0.296 139 T C -0.822 173.564 174.700 -0.523 0.000 1.117 139 T CA -0.575 61.381 62.100 -0.240 0.000 1.006 139 T CB 1.143 69.968 68.868 -0.072 0.000 1.191 139 T HN 0.406 nan 8.240 nan 0.000 0.508 140 F N 0.548 120.524 119.950 0.043 0.000 2.539 140 F HA 0.696 5.240 4.527 0.028 0.000 0.318 140 F C 0.038 175.912 175.800 0.123 0.000 1.135 140 F CA -0.662 57.385 58.000 0.078 0.000 0.915 140 F CB 2.485 41.526 39.000 0.067 0.000 1.176 140 F HN 0.757 nan 8.300 nan 0.000 0.440 141 Q N 1.727 121.660 119.800 0.222 0.000 2.353 141 Q HA 0.213 4.565 4.340 0.019 0.000 0.275 141 Q C -1.899 174.059 176.000 -0.070 0.000 1.029 141 Q CA -0.762 55.047 55.803 0.011 0.000 0.848 141 Q CB 2.447 31.154 28.738 -0.052 0.000 1.390 141 Q HN 0.626 nan 8.270 nan 0.000 0.401 142 D N 2.497 122.679 120.400 -0.364 0.000 2.551 142 D HA 0.217 4.869 4.640 0.019 0.000 0.223 142 D C 1.005 177.258 176.300 -0.080 0.000 1.144 142 D CA 0.551 54.467 54.000 -0.140 0.000 1.025 142 D CB 0.243 40.926 40.800 -0.194 0.000 1.085 142 D HN 0.724 nan 8.370 nan 0.000 0.506 143 G N 3.072 111.835 108.800 -0.060 0.000 2.433 143 G HA2 -0.168 3.804 3.960 0.019 0.000 0.216 143 G HA3 -0.168 3.804 3.960 0.019 0.000 0.216 143 G C -0.697 174.187 174.900 -0.026 0.000 1.186 143 G CA 0.248 45.317 45.100 -0.051 0.000 0.779 143 G HN 0.470 nan 8.290 nan 0.000 0.543 144 P HA 0.159 nan 4.420 nan 0.000 0.257 144 P C 0.036 177.288 177.300 -0.080 0.000 1.281 144 P CA 0.561 63.630 63.100 -0.051 0.000 0.826 144 P CB 0.194 31.719 31.700 -0.291 0.000 1.237 145 H N -1.639 117.530 119.070 0.165 0.000 2.875 145 H HA 0.190 4.759 4.556 0.022 0.000 0.305 145 H C 1.265 176.705 175.328 0.187 0.000 1.379 145 H CA -0.038 56.121 56.048 0.186 0.000 2.034 145 H CB -0.865 29.001 29.762 0.173 0.000 1.566 145 H HN -0.182 nan 8.280 nan 0.000 0.607 146 F N 1.823 121.856 119.950 0.137 0.000 2.216 146 F HA -0.010 4.528 4.527 0.018 0.000 0.300 146 F C -1.046 174.754 175.800 0.001 0.000 1.085 146 F CA 0.206 58.230 58.000 0.040 0.000 1.326 146 F CB -0.803 38.191 39.000 -0.010 0.000 1.027 146 F HN 0.179 nan 8.300 nan 0.000 0.497 147 P HA -0.108 nan 4.420 nan 0.000 0.219 147 P C 1.215 178.470 177.300 -0.075 0.000 1.146 147 P CA 1.595 64.668 63.100 -0.046 0.000 0.808 147 P CB -0.029 31.662 31.700 -0.015 0.000 0.779 148 S N -1.592 114.091 115.700 -0.029 0.000 2.597 148 S HA 0.349 4.830 4.470 0.019 0.000 0.224 148 S C 1.336 175.866 174.600 -0.117 0.000 0.955 148 S CA 0.389 58.543 58.200 -0.077 0.000 0.933 148 S CB -0.588 62.575 63.200 -0.062 0.000 0.788 148 S HN 0.327 nan 8.310 nan 0.000 0.488 149 G N 1.839 110.541 108.800 -0.164 0.000 2.176 149 G HA2 -0.244 3.728 3.960 0.019 0.000 0.252 149 G HA3 -0.244 3.728 3.960 0.019 0.000 0.252 149 G C -0.092 174.791 174.900 -0.028 0.000 1.024 149 G CA -0.077 44.907 45.100 -0.194 0.000 0.755 149 G HN 0.527 nan 8.290 nan 0.000 0.507 150 I N 0.213 120.840 120.570 0.096 0.000 2.474 150 I HA 0.364 4.545 4.170 0.019 0.000 0.294 150 I C 0.872 177.175 176.117 0.309 0.000 1.005 150 I CA -1.369 60.055 61.300 0.206 0.000 1.113 150 I CB 2.039 40.200 38.000 0.268 0.000 1.289 150 I HN -0.121 nan 8.210 nan 0.000 0.436 151 V N 7.598 127.648 119.914 0.227 0.000 2.599 151 V HA 0.058 4.189 4.120 0.019 0.000 0.300 151 V C -1.690 174.460 176.094 0.094 0.000 1.034 151 V CA -0.848 61.546 62.300 0.157 0.000 1.115 151 V CB 0.291 32.139 31.823 0.041 0.000 0.934 151 V HN 0.621 nan 8.190 nan 0.000 0.485 152 P HA 0.131 nan 4.420 nan 0.000 0.226 152 P C 0.721 177.932 177.300 -0.148 0.000 1.783 152 P CA 0.206 63.157 63.100 -0.248 0.000 0.980 152 P CB 0.078 31.736 31.700 -0.068 0.000 1.967 153 G N 1.357 110.084 108.800 -0.123 0.000 3.393 153 G HA2 -0.029 3.942 3.960 0.019 0.000 0.255 153 G HA3 -0.029 3.942 3.960 0.019 0.000 0.255 153 G C 0.582 175.598 174.900 0.193 0.000 1.097 153 G CA -0.173 44.857 45.100 -0.117 0.000 0.780 153 G HN 0.320 nan 8.290 nan 0.000 0.540 154 D N -0.825 119.700 120.400 0.208 0.000 2.358 154 D HA 0.257 4.909 4.640 0.019 0.000 0.224 154 D C 1.526 177.954 176.300 0.213 0.000 1.123 154 D CA 0.214 54.372 54.000 0.264 0.000 0.833 154 D CB -0.092 40.906 40.800 0.330 0.000 0.946 154 D HN 0.353 nan 8.370 nan 0.000 0.505 155 G N -0.234 108.655 108.800 0.149 0.000 2.278 155 G HA2 -0.265 3.707 3.960 0.019 0.000 0.210 155 G HA3 -0.265 3.707 3.960 0.019 0.000 0.210 155 G C 1.341 176.175 174.900 -0.110 0.000 1.000 155 G CA 0.225 45.248 45.100 -0.128 0.000 0.635 155 G HN 0.654 nan 8.290 nan 0.000 0.495 156 A N 1.271 124.153 122.820 0.105 0.000 1.917 156 A HA -0.096 4.236 4.320 0.019 0.000 0.219 156 A C 2.010 179.756 177.584 0.269 0.000 1.182 156 A CA 2.477 54.690 52.037 0.293 0.000 0.633 156 A CB -1.013 18.164 19.000 0.295 0.000 0.819 156 A HN 1.300 nan 8.150 nan 0.000 0.448 157 H N -1.283 117.844 119.070 0.094 0.000 2.491 157 H HA 0.020 4.587 4.556 0.018 0.000 0.290 157 H C 1.740 177.099 175.328 0.052 0.000 1.050 157 H CA 1.541 57.629 56.048 0.068 0.000 1.309 157 H CB -0.802 28.961 29.762 0.002 0.000 1.392 157 H HN 0.280 nan 8.280 nan 0.000 0.554 158 V N 0.894 120.530 119.914 -0.464 0.000 2.341 158 V HA -0.136 3.995 4.120 0.019 0.000 0.240 158 V C 2.949 178.942 176.094 -0.168 0.000 1.035 158 V CA 1.024 63.127 62.300 -0.329 0.000 1.033 158 V CB -0.364 31.192 31.823 -0.446 0.000 0.678 158 V HN 0.226 nan 8.190 nan 0.000 0.464 159 V N -1.052 118.725 119.914 -0.229 0.000 2.307 159 V HA -0.240 3.891 4.120 0.019 0.000 0.245 159 V C 2.135 178.054 176.094 -0.291 0.000 1.045 159 V CA 2.118 64.226 62.300 -0.321 0.000 1.024 159 V CB -0.726 30.773 31.823 -0.540 0.000 0.651 159 V HN 0.630 nan 8.190 nan 0.000 0.449 160 W N -0.147 121.159 121.300 0.011 0.000 2.381 160 W HA -0.029 4.642 4.660 0.019 0.000 0.301 160 W C -0.042 176.471 176.519 -0.010 0.000 1.205 160 W CA 1.009 58.350 57.345 -0.008 0.000 1.285 160 W CB -1.934 27.588 29.460 0.103 0.000 1.133 160 W HN 0.322 nan 8.180 nan 0.000 0.521 161 P HA -0.221 nan 4.420 nan 0.000 0.218 161 P C 1.396 178.725 177.300 0.050 0.000 1.149 161 P CA 1.683 64.849 63.100 0.109 0.000 0.817 161 P CB -0.246 31.516 31.700 0.102 0.000 0.785 162 H N -0.003 119.032 119.070 -0.059 0.000 2.357 162 H HA -0.082 4.485 4.556 0.019 0.000 0.301 162 H C 1.574 176.834 175.328 -0.112 0.000 1.082 162 H CA 2.088 58.078 56.048 -0.097 0.000 1.342 162 H CB 0.005 29.686 29.762 -0.135 0.000 1.389 162 H HN -0.011 nan 8.280 nan 0.000 0.511 163 V N -1.059 118.770 119.914 -0.142 0.000 2.599 163 V HA -0.026 4.105 4.120 0.019 0.000 0.245 163 V C 2.357 178.368 176.094 -0.137 0.000 1.046 163 V CA 0.830 63.012 62.300 -0.197 0.000 1.065 163 V CB -0.507 31.173 31.823 -0.237 0.000 0.703 163 V HN 0.222 nan 8.190 nan 0.000 0.464 164 L N 1.201 122.389 121.223 -0.059 0.000 2.477 164 L HA 0.603 4.955 4.340 0.019 0.000 0.220 164 L C 1.227 178.028 176.870 -0.115 0.000 1.106 164 L CA 0.716 55.522 54.840 -0.056 0.000 0.851 164 L CB -0.560 41.512 42.059 0.022 0.000 0.994 164 L HN 0.691 nan 8.230 nan 0.000 0.462 165 G N -0.290 108.455 108.800 -0.092 0.000 2.619 165 G HA2 -0.234 3.738 3.960 0.019 0.000 0.686 165 G HA3 -0.234 3.738 3.960 0.019 0.000 0.686 165 G C 0.368 175.243 174.900 -0.042 0.000 1.256 165 G CA -0.130 44.915 45.100 -0.091 0.000 0.826 165 G HN -0.026 nan 8.290 nan 0.000 0.619 166 S N -0.067 115.612 115.700 -0.035 0.000 2.359 166 S HA -0.178 4.303 4.470 0.019 0.000 0.223 166 S C 2.143 176.749 174.600 0.010 0.000 1.039 166 S CA 2.571 60.769 58.200 -0.004 0.000 1.042 166 S CB -0.298 62.894 63.200 -0.014 0.000 0.915 166 S HN 0.681 nan 8.310 nan 0.000 0.439 167 N N 0.574 119.263 118.700 -0.018 0.000 2.290 167 N HA 0.156 4.908 4.740 0.019 0.000 0.179 167 N C 1.902 177.422 175.510 0.018 0.000 1.016 167 N CA 0.719 53.765 53.050 -0.006 0.000 0.871 167 N CB -0.344 38.117 38.487 -0.043 0.000 0.987 167 N HN 0.383 nan 8.380 nan 0.000 0.431 168 R N 0.069 120.540 120.500 -0.047 0.000 2.092 168 R HA 0.033 4.385 4.340 0.019 0.000 0.231 168 R C 2.164 178.552 176.300 0.146 0.000 1.119 168 R CA 1.283 57.364 56.100 -0.032 0.000 0.970 168 R CB -0.511 29.616 30.300 -0.290 0.000 0.864 168 R HN 0.244 nan 8.270 nan 0.000 0.440 169 G N 0.689 109.564 108.800 0.125 0.000 2.421 169 G HA2 -0.257 3.715 3.960 0.019 0.000 0.216 169 G HA3 -0.257 3.715 3.960 0.019 0.000 0.216 169 G C 1.389 176.442 174.900 0.255 0.000 1.171 169 G CA 0.434 45.671 45.100 0.228 0.000 0.775 169 G HN 0.238 nan 8.290 nan 0.000 0.543 170 R N -1.171 119.431 120.500 0.171 0.000 2.073 170 R HA -0.009 4.343 4.340 0.019 0.000 0.229 170 R C 2.317 178.694 176.300 0.128 0.000 1.120 170 R CA 1.095 57.266 56.100 0.118 0.000 0.967 170 R CB -0.529 29.812 30.300 0.069 0.000 0.862 170 R HN 0.496 nan 8.270 nan 0.000 0.436 171 Y N 0.751 121.086 120.300 0.058 0.000 2.181 171 Y HA -0.289 4.272 4.550 0.020 0.000 0.288 171 Y C 2.057 178.010 175.900 0.090 0.000 1.146 171 Y CA 1.561 59.696 58.100 0.058 0.000 1.164 171 Y CB -0.401 38.096 38.460 0.063 0.000 0.982 171 Y HN -0.000 nan 8.280 nan 0.000 0.515 172 F N 0.409 120.418 119.950 0.097 0.000 2.091 172 F HA -0.276 4.262 4.527 0.018 0.000 0.299 172 F C 1.766 177.476 175.800 -0.151 0.000 1.103 172 F CA 1.981 59.959 58.000 -0.037 0.000 1.228 172 F CB -0.542 38.440 39.000 -0.031 0.000 0.984 172 F HN 0.069 nan 8.300 nan 0.000 0.477 173 L N -0.532 120.630 121.223 -0.102 0.000 2.240 173 L HA -0.093 4.259 4.340 0.019 0.000 0.211 173 L C 2.049 178.776 176.870 -0.238 0.000 1.106 173 L CA 0.606 55.323 54.840 -0.205 0.000 0.793 173 L CB -0.368 41.682 42.059 -0.015 0.000 0.927 173 L HN 0.218 nan 8.230 nan 0.000 0.446 174 L N -1.003 120.070 121.223 -0.250 0.000 2.554 174 L HA 0.028 4.380 4.340 0.019 0.000 0.225 174 L C 1.865 178.664 176.870 -0.118 0.000 1.104 174 L CA 0.776 55.447 54.840 -0.281 0.000 0.866 174 L CB -0.050 41.843 42.059 -0.277 0.000 1.047 174 L HN 0.312 nan 8.230 nan 0.000 0.468 175 T N -5.120 109.270 114.554 -0.273 0.000 3.040 175 T HA 0.285 4.647 4.350 0.019 0.000 0.266 175 T C 1.284 175.847 174.700 -0.230 0.000 1.005 175 T CA 0.358 62.282 62.100 -0.294 0.000 0.906 175 T CB 0.880 69.355 68.868 -0.655 0.000 1.082 175 T HN 0.262 nan 8.240 nan 0.000 0.531 176 G N 1.714 110.376 108.800 -0.230 0.000 2.160 176 G HA2 -0.298 3.673 3.960 0.019 0.000 0.251 176 G HA3 -0.298 3.673 3.960 0.019 0.000 0.251 176 G C -0.146 174.613 174.900 -0.235 0.000 1.008 176 G CA 0.243 45.218 45.100 -0.208 0.000 0.724 176 G HN 0.883 nan 8.290 nan 0.000 0.514 177 Q N 0.242 119.863 119.800 -0.298 0.000 2.315 177 Q HA 0.314 4.666 4.340 0.019 0.000 0.289 177 Q C 0.199 176.153 176.000 -0.077 0.000 1.044 177 Q CA 0.332 56.065 55.803 -0.117 0.000 0.920 177 Q CB 0.333 29.114 28.738 0.072 0.000 1.214 177 Q HN 0.554 nan 8.270 nan 0.000 0.392 178 E N 4.910 125.135 120.200 0.042 0.000 2.145 178 E HA 0.277 4.639 4.350 0.019 0.000 0.270 178 E C -1.256 175.426 176.600 0.137 0.000 0.906 178 E CA -0.514 55.941 56.400 0.091 0.000 0.761 178 E CB 0.763 30.484 29.700 0.036 0.000 1.116 178 E HN 0.596 nan 8.360 nan 0.000 0.408 179 L N 4.652 125.997 121.223 0.203 0.000 2.276 179 L HA 0.254 4.606 4.340 0.019 0.000 0.286 179 L C 0.366 177.318 176.870 0.136 0.000 1.061 179 L CA -0.963 53.940 54.840 0.106 0.000 0.807 179 L CB 0.617 42.695 42.059 0.031 0.000 1.177 179 L HN 0.641 nan 8.230 nan 0.000 0.429 180 D N 2.516 122.947 120.400 0.053 0.000 2.398 180 D HA 0.189 4.841 4.640 0.019 0.000 0.247 180 D C 0.987 177.342 176.300 0.092 0.000 1.227 180 D CA -0.174 53.861 54.000 0.058 0.000 0.980 180 D CB 1.056 41.868 40.800 0.020 0.000 1.106 180 D HN 0.475 nan 8.370 nan 0.000 0.493 181 A N 0.366 123.242 122.820 0.094 0.000 1.908 181 A HA -0.210 4.122 4.320 0.019 0.000 0.218 181 A C 2.164 179.784 177.584 0.059 0.000 1.181 181 A CA 1.292 53.408 52.037 0.131 0.000 0.627 181 A CB -0.493 18.562 19.000 0.091 0.000 0.818 181 A HN 0.561 nan 8.150 nan 0.000 0.445 182 R N -1.084 119.425 120.500 0.015 0.000 2.153 182 R HA -0.034 4.317 4.340 0.019 0.000 0.218 182 R C 2.050 178.314 176.300 -0.060 0.000 1.072 182 R CA 1.493 57.586 56.100 -0.011 0.000 0.990 182 R CB -0.654 29.643 30.300 -0.004 0.000 0.889 182 R HN 0.538 nan 8.270 nan 0.000 0.452 183 T N 1.205 115.690 114.554 -0.114 0.000 2.777 183 T HA -0.061 4.300 4.350 0.019 0.000 0.266 183 T C 1.989 176.447 174.700 -0.405 0.000 1.040 183 T CA 1.321 63.243 62.100 -0.295 0.000 1.141 183 T CB -0.118 68.536 68.868 -0.358 0.000 0.868 183 T HN 0.316 nan 8.240 nan 0.000 0.444 184 A N 1.285 123.963 122.820 -0.237 0.000 1.933 184 A HA -0.001 4.331 4.320 0.019 0.000 0.218 184 A C 2.235 179.745 177.584 -0.123 0.000 1.175 184 A CA 1.221 53.126 52.037 -0.220 0.000 0.628 184 A CB -0.772 18.075 19.000 -0.256 0.000 0.814 184 A HN 0.417 nan 8.150 nan 0.000 0.444 185 L N 0.254 121.437 121.223 -0.067 0.000 2.017 185 L HA -0.168 4.184 4.340 0.019 0.000 0.208 185 L C 2.000 178.868 176.870 -0.004 0.000 1.073 185 L CA 2.832 57.654 54.840 -0.030 0.000 0.745 185 L CB -0.606 41.448 42.059 -0.009 0.000 0.894 185 L HN 0.468 nan 8.230 nan 0.000 0.432 186 D N -1.843 118.559 120.400 0.004 0.000 2.144 186 D HA -0.261 4.390 4.640 0.019 0.000 0.199 186 D C 1.821 178.231 176.300 0.183 0.000 0.984 186 D CA 1.374 55.417 54.000 0.070 0.000 0.834 186 D CB -0.140 40.704 40.800 0.074 0.000 0.955 186 D HN 0.435 nan 8.370 nan 0.000 0.465 187 Y N -0.361 119.906 120.300 -0.054 0.000 2.561 187 Y HA 0.223 4.786 4.550 0.021 0.000 0.291 187 Y C 2.161 178.009 175.900 -0.086 0.000 1.141 187 Y CA 0.755 58.814 58.100 -0.068 0.000 1.303 187 Y CB -0.110 38.304 38.460 -0.078 0.000 1.015 187 Y HN 0.178 nan 8.280 nan 0.000 0.547 188 G N -1.106 107.732 108.800 0.064 0.000 2.157 188 G HA2 -0.258 3.713 3.960 0.019 0.000 0.239 188 G HA3 -0.258 3.713 3.960 0.019 0.000 0.239 188 G C 1.340 176.198 174.900 -0.069 0.000 0.982 188 G CA 0.482 45.571 45.100 -0.019 0.000 0.650 188 G HN 0.547 nan 8.290 nan 0.000 0.527 189 A N -0.954 121.813 122.820 -0.088 0.000 2.021 189 A HA 0.636 4.967 4.320 0.019 0.000 0.216 189 A C 1.166 178.623 177.584 -0.211 0.000 1.163 189 A CA 1.644 53.569 52.037 -0.185 0.000 0.676 189 A CB 0.351 19.206 19.000 -0.241 0.000 0.818 189 A HN 1.062 nan 8.150 nan 0.000 0.453 190 V N 0.479 120.298 119.914 -0.160 0.000 2.581 190 V HA 0.194 4.325 4.120 0.019 0.000 0.303 190 V C 0.313 176.373 176.094 -0.056 0.000 1.041 190 V CA -0.468 61.771 62.300 -0.102 0.000 0.907 190 V CB 1.540 33.329 31.823 -0.058 0.000 0.994 190 V HN 0.558 nan 8.190 nan 0.000 0.442 191 N N 2.014 120.691 118.700 -0.039 0.000 2.387 191 N HA 0.136 4.888 4.740 0.019 0.000 0.176 191 N C -0.164 175.341 175.510 -0.009 0.000 1.022 191 N CA 0.296 53.330 53.050 -0.026 0.000 0.883 191 N CB 0.547 39.016 38.487 -0.029 0.000 1.019 191 N HN 0.711 nan 8.380 nan 0.000 0.435 192 E N 0.252 120.454 120.200 0.003 0.000 2.331 192 E HA 0.410 4.772 4.350 0.019 0.000 0.275 192 E C -1.522 175.094 176.600 0.028 0.000 0.895 192 E CA -0.622 55.786 56.400 0.013 0.000 0.753 192 E CB 3.159 32.868 29.700 0.015 0.000 1.216 192 E HN -0.231 nan 8.360 nan 0.000 0.434 193 V N 3.703 123.635 119.914 0.029 0.000 2.417 193 V HA 0.480 4.611 4.120 0.019 0.000 0.291 193 V C -0.551 175.563 176.094 0.034 0.000 1.024 193 V CA -0.551 61.772 62.300 0.038 0.000 0.861 193 V CB 0.971 32.816 31.823 0.037 0.000 0.985 193 V HN 0.489 nan 8.190 nan 0.000 0.436 194 L N 3.161 124.408 121.223 0.039 0.000 2.327 194 L HA 0.652 5.004 4.340 0.019 0.000 0.258 194 L C 0.518 177.410 176.870 0.038 0.000 1.024 194 L CA -0.424 54.439 54.840 0.038 0.000 0.825 194 L CB 2.438 44.523 42.059 0.043 0.000 1.386 194 L HN 0.738 nan 8.230 nan 0.000 0.417 195 S N -0.806 114.915 115.700 0.035 0.000 2.589 195 S HA 0.114 4.595 4.470 0.019 0.000 0.265 195 S C 0.758 175.383 174.600 0.041 0.000 1.342 195 S CA -0.329 57.892 58.200 0.034 0.000 1.005 195 S CB 0.803 64.021 63.200 0.031 0.000 0.909 195 S HN 0.630 nan 8.310 nan 0.000 0.555 196 E N 0.554 120.778 120.200 0.040 0.000 2.118 196 E HA -0.186 4.175 4.350 0.019 0.000 0.195 196 E C 2.089 178.721 176.600 0.052 0.000 0.992 196 E CA 1.722 58.150 56.400 0.047 0.000 0.804 196 E CB -0.297 29.428 29.700 0.042 0.000 0.741 196 E HN 0.847 nan 8.360 nan 0.000 0.458 197 Q N 0.336 120.163 119.800 0.045 0.000 2.172 197 Q HA -0.131 4.221 4.340 0.019 0.000 0.200 197 Q C 1.381 177.413 176.000 0.053 0.000 0.964 197 Q CA 1.160 56.990 55.803 0.045 0.000 0.855 197 Q CB 0.134 28.893 28.738 0.035 0.000 0.918 197 Q HN 0.302 nan 8.270 nan 0.000 0.444 198 E N -0.031 120.199 120.200 0.051 0.000 2.371 198 E HA -0.097 4.265 4.350 0.019 0.000 0.194 198 E C 1.716 178.359 176.600 0.071 0.000 1.012 198 E CA 0.149 56.583 56.400 0.056 0.000 0.860 198 E CB 0.149 29.876 29.700 0.046 0.000 0.811 198 E HN 0.266 nan 8.360 nan 0.000 0.502 199 L N 0.754 122.022 121.223 0.075 0.000 1.976 199 L HA -0.173 4.178 4.340 0.019 0.000 0.209 199 L C 1.938 178.872 176.870 0.106 0.000 1.071 199 L CA 1.721 56.609 54.840 0.081 0.000 0.746 199 L CB -0.358 41.749 42.059 0.080 0.000 0.890 199 L HN 0.124 nan 8.230 nan 0.000 0.432 200 L N -0.549 120.756 121.223 0.136 0.000 2.046 200 L HA -0.130 4.221 4.340 0.019 0.000 0.208 200 L C -0.147 176.899 176.870 0.294 0.000 1.077 200 L CA 1.220 56.187 54.840 0.211 0.000 0.747 200 L CB -1.726 40.486 42.059 0.254 0.000 0.896 200 L HN 0.262 nan 8.230 nan 0.000 0.432 201 P HA -0.208 nan 4.420 nan 0.000 0.216 201 P C 1.330 178.742 177.300 0.187 0.000 1.150 201 P CA 1.172 64.389 63.100 0.195 0.000 0.843 201 P CB 0.007 31.770 31.700 0.104 0.000 0.787 202 R N 0.345 120.924 120.500 0.132 0.000 2.066 202 R HA 0.003 4.354 4.340 0.019 0.000 0.232 202 R C 2.078 178.429 176.300 0.085 0.000 1.131 202 R CA 1.930 58.087 56.100 0.094 0.000 0.955 202 R CB -1.603 28.736 30.300 0.066 0.000 0.851 202 R HN 0.040 nan 8.270 nan 0.000 0.432 203 A N -0.606 122.257 122.820 0.072 0.000 1.883 203 A HA -0.184 4.147 4.320 0.019 0.000 0.217 203 A C 2.197 179.747 177.584 -0.057 0.000 1.186 203 A CA 1.622 53.648 52.037 -0.017 0.000 0.624 203 A CB -1.188 17.770 19.000 -0.069 0.000 0.822 203 A HN 0.573 nan 8.150 nan 0.000 0.444 204 W N -0.206 121.109 121.300 0.026 0.000 2.358 204 W HA -0.089 4.581 4.660 0.017 0.000 0.303 204 W C 2.367 178.894 176.519 0.013 0.000 1.208 204 W CA 1.395 58.752 57.345 0.019 0.000 1.274 204 W CB -0.113 29.358 29.460 0.018 0.000 1.138 204 W HN 0.572 nan 8.180 nan 0.000 0.515 205 E N 0.532 120.869 120.200 0.230 0.000 2.051 205 E HA -0.239 4.123 4.350 0.019 0.000 0.192 205 E C 2.025 178.676 176.600 0.085 0.000 0.991 205 E CA 1.645 58.128 56.400 0.138 0.000 0.799 205 E CB -0.491 29.269 29.700 0.099 0.000 0.748 205 E HN 0.247 nan 8.360 nan 0.000 0.449 206 L N 0.473 121.728 121.223 0.053 0.000 2.046 206 L HA -0.171 4.180 4.340 0.019 0.000 0.208 206 L C 2.744 179.614 176.870 0.000 0.000 1.077 206 L CA 1.149 55.999 54.840 0.017 0.000 0.747 206 L CB -0.508 41.550 42.059 -0.002 0.000 0.896 206 L HN 0.249 nan 8.230 nan 0.000 0.432 207 A N -0.208 122.599 122.820 -0.023 0.000 1.902 207 A HA -0.179 4.153 4.320 0.019 0.000 0.217 207 A C 2.387 179.975 177.584 0.007 0.000 1.181 207 A CA 1.256 53.258 52.037 -0.058 0.000 0.623 207 A CB -0.394 18.489 19.000 -0.194 0.000 0.818 207 A HN 0.254 nan 8.150 nan 0.000 0.443 208 R N -0.673 119.874 120.500 0.079 0.000 2.081 208 R HA -0.123 4.228 4.340 0.019 0.000 0.235 208 R C 2.384 178.715 176.300 0.051 0.000 1.131 208 R CA 1.428 57.587 56.100 0.098 0.000 0.960 208 R CB -1.334 29.048 30.300 0.135 0.000 0.856 208 R HN 0.537 nan 8.270 nan 0.000 0.436 209 G N 1.085 109.909 108.800 0.040 0.000 2.402 209 G HA2 -0.191 3.781 3.960 0.019 0.000 0.216 209 G HA3 -0.191 3.781 3.960 0.019 0.000 0.216 209 G C 1.620 176.525 174.900 0.008 0.000 1.162 209 G CA 0.375 45.488 45.100 0.023 0.000 0.777 209 G HN 0.209 nan 8.290 nan 0.000 0.539 210 I N 1.348 121.918 120.570 0.001 0.000 2.315 210 I HA -0.121 4.061 4.170 0.019 0.000 0.248 210 I C 3.215 179.324 176.117 -0.013 0.000 1.117 210 I CA 0.850 62.143 61.300 -0.012 0.000 1.404 210 I CB -0.116 37.870 38.000 -0.023 0.000 1.071 210 I HN 0.230 nan 8.210 nan 0.000 0.419 211 A N 0.117 122.934 122.820 -0.006 0.000 2.019 211 A HA -0.168 4.163 4.320 0.019 0.000 0.219 211 A C 2.072 179.653 177.584 -0.004 0.000 1.164 211 A CA 1.384 53.418 52.037 -0.005 0.000 0.644 211 A CB -0.315 18.691 19.000 0.010 0.000 0.805 211 A HN 0.319 nan 8.150 nan 0.000 0.449 212 E N 0.463 120.664 120.200 0.002 0.000 2.435 212 E HA 0.006 4.367 4.350 0.019 0.000 0.195 212 E C 0.148 176.743 176.600 -0.009 0.000 1.029 212 E CA 0.260 56.660 56.400 -0.000 0.000 0.865 212 E CB -0.003 29.701 29.700 0.007 0.000 0.833 212 E HN 0.428 nan 8.360 nan 0.000 0.510 213 K N 1.596 121.988 120.400 -0.014 0.000 2.276 213 K HA 0.161 4.492 4.320 0.019 0.000 0.259 213 K C -2.246 174.335 176.600 -0.031 0.000 1.001 213 K CA -1.818 54.457 56.287 -0.021 0.000 0.927 213 K CB -0.677 31.809 32.500 -0.023 0.000 0.969 213 K HN -0.101 nan 8.250 nan 0.000 0.490 214 P HA -0.052 nan 4.420 nan 0.000 0.266 214 P C 0.995 178.250 177.300 -0.075 0.000 1.195 214 P CA -0.256 62.815 63.100 -0.048 0.000 0.768 214 P CB 0.392 32.065 31.700 -0.045 0.000 0.838 215 L N 4.503 125.677 121.223 -0.082 0.000 1.976 215 L HA -0.249 4.102 4.340 0.019 0.000 0.223 215 L C 1.852 178.610 176.870 -0.187 0.000 1.081 215 L CA 2.092 56.867 54.840 -0.108 0.000 0.784 215 L CB -1.228 40.775 42.059 -0.093 0.000 0.896 215 L HN 0.370 nan 8.230 nan 0.000 0.438 216 L N -1.085 119.987 121.223 -0.252 0.000 2.156 216 L HA -0.094 4.258 4.340 0.019 0.000 0.208 216 L C 2.640 179.233 176.870 -0.462 0.000 1.095 216 L CA 0.864 55.392 54.840 -0.521 0.000 0.770 216 L CB -0.895 40.850 42.059 -0.524 0.000 0.914 216 L HN 0.463 nan 8.230 nan 0.000 0.439 217 A N 0.314 123.011 122.820 -0.206 0.000 1.902 217 A HA -0.244 4.087 4.320 0.019 0.000 0.217 217 A C 2.440 179.984 177.584 -0.068 0.000 1.181 217 A CA 1.685 53.668 52.037 -0.090 0.000 0.623 217 A CB -0.512 18.459 19.000 -0.049 0.000 0.818 217 A HN 0.310 nan 8.150 nan 0.000 0.443 218 R N -0.513 119.935 120.500 -0.087 0.000 2.073 218 R HA -0.105 4.246 4.340 0.019 0.000 0.234 218 R C 2.472 178.743 176.300 -0.050 0.000 1.134 218 R CA 1.566 57.631 56.100 -0.058 0.000 0.952 218 R CB -0.208 30.055 30.300 -0.061 0.000 0.850 218 R HN 0.538 nan 8.270 nan 0.000 0.433 219 R N -0.920 119.519 120.500 -0.101 0.000 2.066 219 R HA -0.132 4.220 4.340 0.019 0.000 0.232 219 R C 2.183 178.553 176.300 0.117 0.000 1.131 219 R CA 1.704 57.776 56.100 -0.047 0.000 0.955 219 R CB -0.386 29.836 30.300 -0.130 0.000 0.851 219 R HN 0.434 nan 8.270 nan 0.000 0.432 220 Y N 0.287 120.575 120.300 -0.021 0.000 2.439 220 Y HA -0.044 4.517 4.550 0.019 0.000 0.292 220 Y C 2.563 178.448 175.900 -0.025 0.000 1.130 220 Y CA -0.221 57.866 58.100 -0.022 0.000 1.254 220 Y CB -0.049 38.401 38.460 -0.018 0.000 1.000 220 Y HN 0.174 nan 8.280 nan 0.000 0.554 221 A N 1.086 123.980 122.820 0.122 0.000 1.883 221 A HA -0.287 4.044 4.320 0.019 0.000 0.217 221 A C 2.095 179.698 177.584 0.032 0.000 1.186 221 A CA 2.096 54.166 52.037 0.054 0.000 0.624 221 A CB -0.633 18.380 19.000 0.021 0.000 0.822 221 A HN 0.356 nan 8.150 nan 0.000 0.444 222 R N 0.174 120.691 120.500 0.028 0.000 2.083 222 R HA -0.134 4.217 4.340 0.019 0.000 0.237 222 R C 2.124 178.426 176.300 0.004 0.000 1.137 222 R CA 2.357 58.459 56.100 0.004 0.000 0.951 222 R CB -0.524 29.773 30.300 -0.004 0.000 0.851 222 R HN 0.522 nan 8.270 nan 0.000 0.434 223 K N -0.236 120.185 120.400 0.035 0.000 2.057 223 K HA -0.097 4.234 4.320 0.019 0.000 0.207 223 K C 1.792 178.378 176.600 -0.022 0.000 1.049 223 K CA 1.710 58.000 56.287 0.006 0.000 0.931 223 K CB -0.071 32.443 32.500 0.025 0.000 0.714 223 K HN 0.252 nan 8.250 nan 0.000 0.440 224 V N -1.110 118.797 119.914 -0.010 0.000 3.041 224 V HA -0.046 4.086 4.120 0.019 0.000 0.260 224 V C 1.618 177.698 176.094 -0.023 0.000 1.105 224 V CA 1.148 63.433 62.300 -0.025 0.000 1.125 224 V CB -0.405 31.408 31.823 -0.016 0.000 0.730 224 V HN 0.187 nan 8.190 nan 0.000 0.479 225 L N 1.271 122.482 121.223 -0.020 0.000 2.477 225 L HA 0.104 4.456 4.340 0.019 0.000 0.220 225 L C 2.291 179.142 176.870 -0.032 0.000 1.106 225 L CA 1.169 55.994 54.840 -0.024 0.000 0.851 225 L CB -0.281 41.764 42.059 -0.023 0.000 0.994 225 L HN 0.561 nan 8.230 nan 0.000 0.462 226 T N -4.602 109.927 114.554 -0.042 0.000 3.145 226 T HA 0.124 4.485 4.350 0.019 0.000 0.255 226 T C 1.742 176.403 174.700 -0.065 0.000 1.039 226 T CA -0.467 61.597 62.100 -0.059 0.000 0.928 226 T CB 0.074 68.898 68.868 -0.073 0.000 1.029 226 T HN 0.036 nan 8.240 nan 0.000 0.554 227 R N 1.311 121.781 120.500 -0.051 0.000 2.094 227 R HA -0.112 4.240 4.340 0.019 0.000 0.239 227 R C 2.370 178.634 176.300 -0.060 0.000 1.137 227 R CA 1.818 57.886 56.100 -0.053 0.000 0.943 227 R CB -0.644 29.631 30.300 -0.042 0.000 0.850 227 R HN 0.445 nan 8.270 nan 0.000 0.433 228 Q N 0.744 120.518 119.800 -0.044 0.000 2.123 228 Q HA -0.063 4.288 4.340 0.019 0.000 0.199 228 Q C 1.937 177.844 176.000 -0.156 0.000 0.966 228 Q CA 0.994 56.771 55.803 -0.044 0.000 0.845 228 Q CB -0.363 28.404 28.738 0.049 0.000 0.907 228 Q HN 0.182 nan 8.270 nan 0.000 0.439 229 L N 0.389 121.483 121.223 -0.215 0.000 2.017 229 L HA -0.105 4.247 4.340 0.019 0.000 0.208 229 L C 2.050 178.770 176.870 -0.250 0.000 1.073 229 L CA 1.838 56.453 54.840 -0.375 0.000 0.745 229 L CB -0.464 41.422 42.059 -0.290 0.000 0.894 229 L HN 0.137 nan 8.230 nan 0.000 0.432 230 R N -1.061 119.342 120.500 -0.162 0.000 2.105 230 R HA -0.161 4.191 4.340 0.019 0.000 0.239 230 R C 2.469 178.703 176.300 -0.110 0.000 1.135 230 R CA 1.602 57.627 56.100 -0.124 0.000 0.967 230 R CB -0.363 29.881 30.300 -0.092 0.000 0.861 230 R HN 0.350 nan 8.270 nan 0.000 0.442 231 R N 0.147 120.584 120.500 -0.105 0.000 2.066 231 R HA -0.092 4.259 4.340 0.019 0.000 0.232 231 R C 2.290 178.538 176.300 -0.087 0.000 1.131 231 R CA 1.330 57.383 56.100 -0.078 0.000 0.955 231 R CB -0.351 29.912 30.300 -0.061 0.000 0.851 231 R HN 0.118 nan 8.270 nan 0.000 0.432 232 V N 0.546 120.384 119.914 -0.127 0.000 2.548 232 V HA -0.202 3.929 4.120 0.019 0.000 0.249 232 V C 2.101 178.118 176.094 -0.129 0.000 1.055 232 V CA 1.544 63.769 62.300 -0.125 0.000 1.065 232 V CB -0.065 31.659 31.823 -0.165 0.000 0.681 232 V HN 0.314 nan 8.190 nan 0.000 0.462 233 M N 0.537 120.040 119.600 -0.161 0.000 2.086 233 M HA -0.148 4.344 4.480 0.019 0.000 0.261 233 M C 1.972 178.227 176.300 -0.075 0.000 1.067 233 M CA 2.560 57.778 55.300 -0.136 0.000 1.116 233 M CB -0.637 31.875 32.600 -0.147 0.000 1.348 233 M HN 0.471 nan 8.290 nan 0.000 0.407 234 E N -0.086 120.075 120.200 -0.065 0.000 2.085 234 E HA -0.141 4.221 4.350 0.019 0.000 0.194 234 E C 1.816 178.407 176.600 -0.016 0.000 0.994 234 E CA 2.001 58.379 56.400 -0.036 0.000 0.801 234 E CB -0.520 29.157 29.700 -0.037 0.000 0.743 234 E HN 0.521 nan 8.360 nan 0.000 0.453 235 A N 0.248 123.055 122.820 -0.022 0.000 1.902 235 A HA -0.156 4.176 4.320 0.019 0.000 0.217 235 A C 1.569 179.168 177.584 0.024 0.000 1.181 235 A CA 2.036 54.072 52.037 -0.002 0.000 0.623 235 A CB -0.271 18.722 19.000 -0.011 0.000 0.818 235 A HN 0.308 nan 8.150 nan 0.000 0.443 236 D N -2.119 118.300 120.400 0.031 0.000 2.498 236 D HA 0.104 4.756 4.640 0.019 0.000 0.223 236 D C 1.555 177.990 176.300 0.225 0.000 1.125 236 D CA -0.062 54.003 54.000 0.109 0.000 0.835 236 D CB 0.094 40.958 40.800 0.107 0.000 1.086 236 D HN 0.269 nan 8.370 nan 0.000 0.510 237 L N 1.182 122.475 121.223 0.117 0.000 1.976 237 L HA -0.095 4.256 4.340 0.019 0.000 0.209 237 L C 1.986 178.972 176.870 0.195 0.000 1.071 237 L CA 1.888 56.820 54.840 0.153 0.000 0.746 237 L CB -0.765 41.317 42.059 0.039 0.000 0.890 237 L HN -0.179 nan 8.230 nan 0.000 0.432 238 S N -0.331 115.444 115.700 0.125 0.000 2.382 238 S HA -0.190 4.291 4.470 0.019 0.000 0.228 238 S C 1.932 176.607 174.600 0.124 0.000 1.027 238 S CA 1.547 59.817 58.200 0.117 0.000 0.991 238 S CB -0.653 62.599 63.200 0.086 0.000 0.823 238 S HN 0.544 nan 8.310 nan 0.000 0.469 239 L N 1.567 122.866 121.223 0.127 0.000 2.012 239 L HA -0.102 4.249 4.340 0.019 0.000 0.210 239 L C 2.362 179.321 176.870 0.148 0.000 1.073 239 L CA 1.747 56.678 54.840 0.151 0.000 0.748 239 L CB -1.019 41.103 42.059 0.106 0.000 0.891 239 L HN 0.390 nan 8.230 nan 0.000 0.431 240 G N -0.023 108.788 108.800 0.020 0.000 2.446 240 G HA2 -0.280 3.691 3.960 0.019 0.000 0.217 240 G HA3 -0.280 3.691 3.960 0.019 0.000 0.217 240 G C 1.549 176.438 174.900 -0.019 0.000 1.168 240 G CA 1.188 46.146 45.100 -0.236 0.000 0.771 240 G HN 0.406 nan 8.290 nan 0.000 0.551 241 L N 0.531 121.817 121.223 0.105 0.000 2.056 241 L HA -0.017 4.334 4.340 0.019 0.000 0.207 241 L C 3.391 180.293 176.870 0.054 0.000 1.078 241 L CA 1.022 55.946 54.840 0.141 0.000 0.749 241 L CB -0.287 41.897 42.059 0.209 0.000 0.901 241 L HN 0.323 nan 8.230 nan 0.000 0.433 242 A N -1.219 121.627 122.820 0.044 0.000 1.897 242 A HA -0.193 4.139 4.320 0.019 0.000 0.215 242 A C 2.118 179.608 177.584 -0.157 0.000 1.181 242 A CA 1.116 53.122 52.037 -0.050 0.000 0.620 242 A CB -0.723 18.248 19.000 -0.048 0.000 0.821 242 A HN 0.421 nan 8.150 nan 0.000 0.443 243 H N -0.807 118.190 119.070 -0.121 0.000 2.353 243 H HA -0.128 4.439 4.556 0.019 0.000 0.300 243 H C 2.139 177.348 175.328 -0.199 0.000 1.090 243 H CA 1.686 57.649 56.048 -0.142 0.000 1.327 243 H CB -0.051 29.635 29.762 -0.126 0.000 1.383 243 H HN 0.761 nan 8.280 nan 0.000 0.508 244 E N 1.004 121.147 120.200 -0.095 0.000 2.051 244 E HA -0.157 4.205 4.350 0.019 0.000 0.192 244 E C 2.445 178.697 176.600 -0.581 0.000 0.991 244 E CA 0.947 57.228 56.400 -0.199 0.000 0.799 244 E CB 0.017 29.671 29.700 -0.077 0.000 0.748 244 E HN 0.368 nan 8.360 nan 0.000 0.449 245 A N 1.310 123.605 122.820 -0.875 0.000 1.865 245 A HA -0.202 4.129 4.320 0.019 0.000 0.217 245 A C 2.263 179.339 177.584 -0.847 0.000 1.191 245 A CA 1.526 52.651 52.037 -1.521 0.000 0.623 245 A CB -0.891 17.601 19.000 -0.847 0.000 0.826 245 A HN 0.346 nan 8.150 nan 0.000 0.444 246 L N -0.842 120.112 121.223 -0.448 0.000 2.013 246 L HA -0.275 4.077 4.340 0.019 0.000 0.212 246 L C 3.143 179.887 176.870 -0.209 0.000 1.073 246 L CA 1.361 56.039 54.840 -0.270 0.000 0.753 246 L CB -0.570 41.366 42.059 -0.205 0.000 0.890 246 L HN 0.470 nan 8.230 nan 0.000 0.432 247 A N -0.336 122.371 122.820 -0.188 0.000 1.902 247 A HA -0.192 4.139 4.320 0.019 0.000 0.217 247 A C 2.482 180.007 177.584 -0.098 0.000 1.181 247 A CA 1.856 53.831 52.037 -0.104 0.000 0.623 247 A CB -0.735 18.235 19.000 -0.050 0.000 0.818 247 A HN 0.444 nan 8.150 nan 0.000 0.443 248 A N -0.227 122.491 122.820 -0.170 0.000 1.898 248 A HA -0.021 4.310 4.320 0.019 0.000 0.216 248 A C 2.080 179.677 177.584 0.021 0.000 1.181 248 A CA 1.408 53.430 52.037 -0.025 0.000 0.620 248 A CB -0.578 18.487 19.000 0.110 0.000 0.819 248 A HN 0.479 nan 8.150 nan 0.000 0.442 249 I N -0.264 120.266 120.570 -0.067 0.000 2.361 249 I HA -0.236 3.945 4.170 0.019 0.000 0.251 249 I C 2.049 178.172 176.117 0.009 0.000 1.133 249 I CA 1.647 62.958 61.300 0.018 0.000 1.413 249 I CB -0.306 37.680 38.000 -0.023 0.000 1.073 249 I HN 0.277 nan 8.210 nan 0.000 0.424 250 D N 0.495 120.881 120.400 -0.025 0.000 2.218 250 D HA -0.043 4.608 4.640 0.019 0.000 0.204 250 D C 1.249 177.547 176.300 -0.003 0.000 0.976 250 D CA 0.567 54.558 54.000 -0.015 0.000 0.853 250 D CB 0.076 40.860 40.800 -0.026 0.000 0.939 250 D HN 0.088 nan 8.370 nan 0.000 0.481 251 L N 0.000 121.224 121.223 0.002 0.000 2.949 251 L HA 0.000 4.351 4.340 0.019 0.000 0.249 251 L CA 0.000 54.841 54.840 0.002 0.000 0.813 251 L CB 0.000 42.062 42.059 0.005 0.000 0.961 251 L HN 0.000 nan 8.230 nan 0.000 0.502