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 1tdt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQQLQNVIES AFERRADITP ANVDTVTREA VNQVIGLLDS GALRVAEKID DATA SEQUENCE GQWVTHQWLK KAVLLSFRIN DNKVMDGAET RYYDKVPMKF ADYDEARFQK DATA SEQUENCE EGFRVVPPAT VRQGAFIARN TVLMPSYVNI GAYVDEGTMV DTWATVGSCA DATA SEQUENCE QIGKNVHLSG GVGIGGVLEP LQANPTIIED NCFIGARSEV VEGVIVEEGS DATA SEQUENCE VISMGVYLGQ STRIYDRETG EIHYGRVPAG SVVVSGNLPS KDGSYSLYCA DATA SEQUENCE VIVKKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.168 176.300 -0.221 0.000 1.140 1 M CA 0.000 55.257 55.300 -0.072 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 2 Q N -0.562 119.128 119.800 -0.184 0.000 2.084 2 Q HA 0.312 4.653 4.340 0.001 0.000 0.194 2 Q C 2.198 178.072 176.000 -0.210 0.000 0.969 2 Q CA 3.001 58.666 55.803 -0.230 0.000 0.829 2 Q CB -1.402 27.241 28.738 -0.158 0.000 0.904 2 Q HN 2.588 nan 8.270 nan 0.000 0.464 3 Q N 0.017 119.740 119.800 -0.128 0.000 2.248 3 Q HA 0.001 4.342 4.340 0.001 0.000 0.208 3 Q C 2.263 178.205 176.000 -0.095 0.000 0.984 3 Q CA 1.821 57.568 55.803 -0.093 0.000 0.875 3 Q CB -0.797 27.908 28.738 -0.056 0.000 0.910 3 Q HN 0.612 nan 8.270 nan 0.000 0.433 4 L N 0.343 121.499 121.223 -0.112 0.000 2.005 4 L HA -0.161 4.180 4.340 0.001 0.000 0.207 4 L C 2.750 179.526 176.870 -0.157 0.000 1.072 4 L CA 2.700 57.498 54.840 -0.069 0.000 0.744 4 L CB -0.582 41.467 42.059 -0.016 0.000 0.895 4 L HN 0.688 nan 8.230 nan 0.000 0.433 5 Q N -1.010 118.507 119.800 -0.473 0.000 2.124 5 Q HA -0.223 4.118 4.340 0.001 0.000 0.202 5 Q C 1.806 177.635 176.000 -0.285 0.000 0.977 5 Q CA 1.766 57.139 55.803 -0.716 0.000 0.850 5 Q CB -0.004 27.941 28.738 -1.321 0.000 0.901 5 Q HN 0.547 nan 8.270 nan 0.000 0.429 6 N N 0.049 118.626 118.700 -0.205 0.000 2.084 6 N HA -0.143 4.597 4.740 0.001 0.000 0.190 6 N C 1.848 177.336 175.510 -0.036 0.000 1.030 6 N CA 1.434 54.423 53.050 -0.102 0.000 0.849 6 N CB -0.629 37.809 38.487 -0.081 0.000 1.012 6 N HN 0.078 nan 8.380 nan 0.000 0.423 7 V N 2.035 121.934 119.914 -0.025 0.000 2.287 7 V HA -0.206 3.914 4.120 0.001 0.000 0.248 7 V C 2.276 178.405 176.094 0.060 0.000 1.053 7 V CA 1.183 63.494 62.300 0.018 0.000 1.027 7 V CB -0.425 31.410 31.823 0.021 0.000 0.646 7 V HN 0.208 nan 8.190 nan 0.000 0.447 8 I N 0.003 120.625 120.570 0.087 0.000 2.163 8 I HA -0.237 3.933 4.170 0.001 0.000 0.243 8 I C 2.544 178.758 176.117 0.161 0.000 1.085 8 I CA 1.716 63.108 61.300 0.153 0.000 1.347 8 I CB -1.376 36.787 38.000 0.271 0.000 1.044 8 I HN 0.482 nan 8.210 nan 0.000 0.408 9 E N 0.694 120.963 120.200 0.116 0.000 2.077 9 E HA -0.168 4.183 4.350 0.001 0.000 0.193 9 E C 2.297 178.988 176.600 0.152 0.000 0.989 9 E CA 1.795 58.269 56.400 0.123 0.000 0.800 9 E CB -0.059 29.672 29.700 0.052 0.000 0.746 9 E HN 0.449 nan 8.360 nan 0.000 0.452 10 S N 1.184 116.941 115.700 0.095 0.000 2.356 10 S HA -0.149 4.321 4.470 0.001 0.000 0.223 10 S C 2.236 176.893 174.600 0.095 0.000 1.032 10 S CA 0.973 59.221 58.200 0.080 0.000 1.005 10 S CB -0.269 62.957 63.200 0.044 0.000 0.867 10 S HN 0.372 nan 8.310 nan 0.000 0.449 11 A N 1.284 124.165 122.820 0.103 0.000 1.940 11 A HA -0.085 4.235 4.320 0.001 0.000 0.219 11 A C 1.902 179.556 177.584 0.116 0.000 1.176 11 A CA 1.476 53.568 52.037 0.092 0.000 0.631 11 A CB -0.949 18.106 19.000 0.090 0.000 0.814 11 A HN 0.466 nan 8.150 nan 0.000 0.446 12 F N 1.042 121.009 119.950 0.029 0.000 2.161 12 F HA -0.168 4.359 4.527 0.000 0.000 0.300 12 F C 2.178 177.994 175.800 0.027 0.000 1.089 12 F CA 2.044 60.062 58.000 0.029 0.000 1.282 12 F CB -0.010 39.015 39.000 0.041 0.000 1.010 12 F HN 0.241 nan 8.300 nan 0.000 0.485 13 E N 0.426 120.659 120.200 0.055 0.000 2.204 13 E HA -0.153 4.198 4.350 0.001 0.000 0.194 13 E C 1.949 178.484 176.600 -0.108 0.000 0.989 13 E CA 0.967 57.340 56.400 -0.044 0.000 0.824 13 E CB -0.284 29.447 29.700 0.053 0.000 0.756 13 E HN 0.570 nan 8.360 nan 0.000 0.477 14 R N 0.794 121.249 120.500 -0.075 0.000 2.334 14 R HA 0.141 4.481 4.340 0.001 0.000 0.216 14 R C 2.114 178.359 176.300 -0.092 0.000 0.905 14 R CA 0.022 56.084 56.100 -0.063 0.000 1.064 14 R CB -0.113 30.174 30.300 -0.021 0.000 1.046 14 R HN 0.124 nan 8.270 nan 0.000 0.508 15 R N 1.378 121.777 120.500 -0.168 0.000 2.189 15 R HA -0.265 4.076 4.340 0.001 0.000 0.252 15 R C 1.969 178.210 176.300 -0.097 0.000 1.134 15 R CA 2.083 58.086 56.100 -0.161 0.000 0.954 15 R CB -0.960 29.159 30.300 -0.301 0.000 0.890 15 R HN 0.160 nan 8.270 nan 0.000 0.443 16 A N 1.410 124.167 122.820 -0.104 0.000 2.024 16 A HA -0.169 4.152 4.320 0.001 0.000 0.220 16 A C 1.333 178.896 177.584 -0.035 0.000 1.164 16 A CA 1.833 53.834 52.037 -0.060 0.000 0.643 16 A CB -0.321 18.643 19.000 -0.059 0.000 0.806 16 A HN 0.572 nan 8.150 nan 0.000 0.451 17 D N -0.875 119.505 120.400 -0.034 0.000 2.339 17 D HA 0.190 4.830 4.640 0.001 0.000 0.217 17 D C 0.261 176.555 176.300 -0.009 0.000 1.050 17 D CA 0.103 54.092 54.000 -0.018 0.000 0.856 17 D CB 0.143 40.933 40.800 -0.016 0.000 0.922 17 D HN 0.436 nan 8.370 nan 0.000 0.518 18 I N 1.349 121.912 120.570 -0.011 0.000 2.396 18 I HA 0.136 4.307 4.170 0.001 0.000 0.292 18 I C 0.615 176.738 176.117 0.010 0.000 0.999 18 I CA -0.033 61.268 61.300 0.002 0.000 1.310 18 I CB 1.452 39.454 38.000 0.004 0.000 1.404 18 I HN -0.161 nan 8.210 nan 0.000 0.496 19 T N 2.185 116.748 114.554 0.015 0.000 2.896 19 T HA 0.410 4.760 4.350 0.001 0.000 0.297 19 T C -2.373 172.340 174.700 0.022 0.000 1.108 19 T CA -1.916 60.196 62.100 0.020 0.000 1.004 19 T CB 2.025 70.904 68.868 0.017 0.000 1.159 19 T HN 0.166 nan 8.240 nan 0.000 0.499 20 P HA -0.035 nan 4.420 nan 0.000 0.218 20 P C 1.444 178.758 177.300 0.022 0.000 1.146 20 P CA 1.407 64.522 63.100 0.025 0.000 0.813 20 P CB -0.229 31.486 31.700 0.025 0.000 0.778 21 A N 1.413 124.246 122.820 0.021 0.000 1.826 21 A HA -0.191 4.129 4.320 0.001 0.000 0.214 21 A C 2.049 179.642 177.584 0.016 0.000 1.212 21 A CA 1.993 54.041 52.037 0.019 0.000 0.605 21 A CB -1.622 17.389 19.000 0.018 0.000 0.861 21 A HN 0.300 nan 8.150 nan 0.000 0.447 22 N N 0.188 118.897 118.700 0.015 0.000 2.459 22 N HA -0.026 4.714 4.740 0.001 0.000 0.181 22 N C 0.526 176.044 175.510 0.014 0.000 1.046 22 N CA 0.722 53.780 53.050 0.013 0.000 0.904 22 N CB -1.215 37.278 38.487 0.010 0.000 0.964 22 N HN 0.258 nan 8.380 nan 0.000 0.444 23 V N 2.695 122.619 119.914 0.016 0.000 2.843 23 V HA -0.087 4.034 4.120 0.001 0.000 0.305 23 V C 0.041 176.145 176.094 0.017 0.000 1.120 23 V CA -0.184 62.126 62.300 0.017 0.000 1.254 23 V CB -0.001 31.835 31.823 0.021 0.000 0.901 23 V HN 0.527 nan 8.190 nan 0.000 0.503 24 D N 3.980 124.390 120.400 0.017 0.000 2.313 24 D HA 0.065 4.705 4.640 0.001 0.000 0.247 24 D C 0.878 177.188 176.300 0.017 0.000 1.094 24 D CA -0.197 53.812 54.000 0.015 0.000 0.925 24 D CB 1.508 42.317 40.800 0.014 0.000 1.188 24 D HN 0.523 nan 8.370 nan 0.000 0.430 25 T N 1.129 115.692 114.554 0.015 0.000 2.803 25 T HA -0.101 4.249 4.350 0.001 0.000 0.269 25 T C 1.839 176.548 174.700 0.016 0.000 1.052 25 T CA 0.801 62.910 62.100 0.015 0.000 1.136 25 T CB -0.037 68.838 68.868 0.012 0.000 0.864 25 T HN 0.323 nan 8.240 nan 0.000 0.467 26 V N 1.040 120.963 119.914 0.016 0.000 2.379 26 V HA -0.131 3.990 4.120 0.001 0.000 0.245 26 V C 2.719 178.827 176.094 0.023 0.000 1.044 26 V CA 1.816 64.126 62.300 0.017 0.000 1.036 26 V CB -1.031 30.800 31.823 0.014 0.000 0.664 26 V HN 0.484 nan 8.190 nan 0.000 0.453 27 T N 0.145 114.715 114.554 0.026 0.000 2.622 27 T HA -0.283 4.068 4.350 0.001 0.000 0.266 27 T C 2.000 176.720 174.700 0.033 0.000 1.047 27 T CA 2.113 64.233 62.100 0.034 0.000 1.159 27 T CB -0.332 68.556 68.868 0.034 0.000 0.863 27 T HN 0.405 nan 8.240 nan 0.000 0.422 28 R N 1.090 121.607 120.500 0.027 0.000 2.115 28 R HA -0.211 4.130 4.340 0.001 0.000 0.239 28 R C 2.454 178.767 176.300 0.023 0.000 1.133 28 R CA 2.286 58.401 56.100 0.024 0.000 0.935 28 R CB -0.358 29.955 30.300 0.021 0.000 0.853 28 R HN 0.565 nan 8.270 nan 0.000 0.433 29 E N -0.465 119.749 120.200 0.022 0.000 2.204 29 E HA -0.191 4.160 4.350 0.001 0.000 0.195 29 E C 1.690 178.307 176.600 0.027 0.000 0.990 29 E CA 1.071 57.484 56.400 0.021 0.000 0.821 29 E CB -0.073 29.638 29.700 0.018 0.000 0.750 29 E HN 0.536 nan 8.360 nan 0.000 0.477 30 A N 0.528 123.369 122.820 0.034 0.000 1.855 30 A HA -0.111 4.210 4.320 0.001 0.000 0.215 30 A C 2.405 180.023 177.584 0.055 0.000 1.191 30 A CA 1.397 53.464 52.037 0.050 0.000 0.613 30 A CB -0.738 18.297 19.000 0.057 0.000 0.829 30 A HN 0.204 nan 8.150 nan 0.000 0.442 31 V N 0.929 120.869 119.914 0.043 0.000 2.287 31 V HA -0.332 3.789 4.120 0.001 0.000 0.248 31 V C 2.205 178.304 176.094 0.008 0.000 1.053 31 V CA 2.368 64.683 62.300 0.024 0.000 1.027 31 V CB -1.290 30.542 31.823 0.014 0.000 0.646 31 V HN 0.639 nan 8.190 nan 0.000 0.447 32 N N -0.459 118.248 118.700 0.012 0.000 2.104 32 N HA -0.275 4.465 4.740 0.001 0.000 0.190 32 N C 2.001 177.515 175.510 0.008 0.000 1.024 32 N CA 1.383 54.437 53.050 0.007 0.000 0.853 32 N CB -0.134 38.361 38.487 0.012 0.000 1.008 32 N HN 0.565 nan 8.380 nan 0.000 0.424 33 Q N 0.677 120.488 119.800 0.018 0.000 2.119 33 Q HA -0.090 4.250 4.340 0.001 0.000 0.201 33 Q C 1.935 177.946 176.000 0.017 0.000 0.972 33 Q CA 0.942 56.758 55.803 0.021 0.000 0.847 33 Q CB 0.227 28.985 28.738 0.032 0.000 0.903 33 Q HN 0.189 nan 8.270 nan 0.000 0.433 34 V N 0.917 120.842 119.914 0.019 0.000 2.427 34 V HA -0.239 3.882 4.120 0.001 0.000 0.248 34 V C 2.223 178.284 176.094 -0.055 0.000 1.051 34 V CA 0.983 63.275 62.300 -0.014 0.000 1.048 34 V CB -0.369 31.440 31.823 -0.024 0.000 0.666 34 V HN 0.420 nan 8.190 nan 0.000 0.456 35 I N 1.182 121.725 120.570 -0.045 0.000 2.208 35 I HA -0.170 4.001 4.170 0.001 0.000 0.245 35 I C 2.631 178.732 176.117 -0.027 0.000 1.097 35 I CA 2.016 63.287 61.300 -0.048 0.000 1.363 35 I CB -1.917 36.060 38.000 -0.040 0.000 1.051 35 I HN 0.374 nan 8.210 nan 0.000 0.413 36 G N 0.566 109.359 108.800 -0.011 0.000 2.432 36 G HA2 -0.168 3.793 3.960 0.001 0.000 0.219 36 G HA3 -0.168 3.793 3.960 0.001 0.000 0.219 36 G C 1.814 176.715 174.900 0.001 0.000 1.135 36 G CA 0.357 45.458 45.100 0.002 0.000 0.767 36 G HN 0.360 nan 8.290 nan 0.000 0.550 37 L N -0.332 120.883 121.223 -0.014 0.000 2.179 37 L HA 0.178 4.518 4.340 0.001 0.000 0.208 37 L C 2.730 179.580 176.870 -0.034 0.000 1.096 37 L CA 0.154 54.979 54.840 -0.024 0.000 0.779 37 L CB -0.221 41.821 42.059 -0.028 0.000 0.922 37 L HN 0.147 nan 8.230 nan 0.000 0.443 38 L N -0.372 120.829 121.223 -0.037 0.000 2.072 38 L HA -0.208 4.133 4.340 0.001 0.000 0.205 38 L C 2.105 178.999 176.870 0.040 0.000 1.079 38 L CA 1.408 56.238 54.840 -0.017 0.000 0.752 38 L CB -0.434 41.599 42.059 -0.043 0.000 0.906 38 L HN 0.252 nan 8.230 nan 0.000 0.436 39 D N -0.294 120.127 120.400 0.035 0.000 2.144 39 D HA -0.176 4.464 4.640 0.001 0.000 0.199 39 D C 2.022 178.417 176.300 0.159 0.000 0.984 39 D CA 1.369 55.413 54.000 0.073 0.000 0.834 39 D CB 0.212 41.035 40.800 0.039 0.000 0.955 39 D HN 0.273 nan 8.370 nan 0.000 0.465 40 S N -1.760 113.996 115.700 0.094 0.000 2.575 40 S HA 0.289 4.759 4.470 0.001 0.000 0.215 40 S C 1.727 176.257 174.600 -0.118 0.000 0.966 40 S CA 0.298 58.559 58.200 0.101 0.000 0.911 40 S CB 0.461 63.694 63.200 0.055 0.000 0.780 40 S HN 0.395 nan 8.310 nan 0.000 0.514 41 G N 0.913 109.561 108.800 -0.254 0.000 2.155 41 G HA2 -0.285 3.675 3.960 0.001 0.000 0.257 41 G HA3 -0.285 3.675 3.960 0.001 0.000 0.257 41 G C 0.970 175.697 174.900 -0.289 0.000 0.983 41 G CA 0.196 44.911 45.100 -0.641 0.000 0.676 41 G HN 1.081 nan 8.290 nan 0.000 0.528 42 A N -0.950 121.776 122.820 -0.156 0.000 1.930 42 A HA 0.543 4.863 4.320 0.001 0.000 0.217 42 A C 1.317 178.853 177.584 -0.081 0.000 1.175 42 A CA 1.412 53.392 52.037 -0.095 0.000 0.627 42 A CB 0.054 19.021 19.000 -0.055 0.000 0.815 42 A HN 0.757 nan 8.150 nan 0.000 0.443 43 L N -1.087 120.087 121.223 -0.081 0.000 2.319 43 L HA 0.637 4.978 4.340 0.001 0.000 0.267 43 L C -0.461 176.364 176.870 -0.075 0.000 1.011 43 L CA -1.131 53.645 54.840 -0.106 0.000 0.818 43 L CB 2.066 44.036 42.059 -0.148 0.000 1.316 43 L HN 0.524 nan 8.230 nan 0.000 0.432 44 R N -0.007 120.434 120.500 -0.098 0.000 2.566 44 R HA 0.415 4.756 4.340 0.001 0.000 0.271 44 R C -0.242 176.057 176.300 -0.002 0.000 1.071 44 R CA -0.885 55.191 56.100 -0.039 0.000 0.915 44 R CB 1.125 31.347 30.300 -0.129 0.000 1.228 44 R HN 0.179 nan 8.270 nan 0.000 0.449 45 V N 0.561 120.478 119.914 0.005 0.000 2.332 45 V HA -0.119 4.002 4.120 0.001 0.000 0.248 45 V C 0.994 177.150 176.094 0.102 0.000 1.055 45 V CA 2.260 64.571 62.300 0.019 0.000 1.038 45 V CB -0.650 31.160 31.823 -0.021 0.000 0.651 45 V HN 0.872 nan 8.190 nan 0.000 0.450 46 A N -0.178 122.707 122.820 0.108 0.000 2.454 46 A HA 0.771 5.092 4.320 0.001 0.000 0.302 46 A C -0.513 177.243 177.584 0.286 0.000 1.079 46 A CA -0.545 51.594 52.037 0.170 0.000 0.731 46 A CB 1.629 20.727 19.000 0.164 0.000 1.299 46 A HN 0.483 nan 8.150 nan 0.000 0.413 47 E N 0.487 120.847 120.200 0.268 0.000 2.430 47 E HA 0.519 4.870 4.350 0.001 0.000 0.279 47 E C -1.299 175.048 176.600 -0.421 0.000 1.003 47 E CA -1.010 55.394 56.400 0.006 0.000 0.801 47 E CB 1.501 31.175 29.700 -0.044 0.000 1.313 47 E HN 0.448 nan 8.360 nan 0.000 0.459 48 K N 2.021 121.855 120.400 -0.943 0.000 2.253 48 K HA 0.461 4.781 4.320 0.001 0.000 0.277 48 K C -1.309 174.988 176.600 -0.505 0.000 1.053 48 K CA -0.471 55.160 56.287 -1.094 0.000 0.892 48 K CB 0.679 32.267 32.500 -1.521 0.000 1.102 48 K HN 0.483 nan 8.250 nan 0.000 0.469 49 I N 4.016 124.376 120.570 -0.351 0.000 2.436 49 I HA 0.107 4.278 4.170 0.001 0.000 0.289 49 I C -0.788 175.234 176.117 -0.158 0.000 1.010 49 I CA -0.486 60.695 61.300 -0.199 0.000 1.098 49 I CB 1.871 39.796 38.000 -0.125 0.000 1.266 49 I HN 0.753 nan 8.210 nan 0.000 0.434 50 D N 5.843 126.168 120.400 -0.125 0.000 2.802 50 D HA -0.183 4.457 4.640 0.001 0.000 0.229 50 D C 1.150 177.393 176.300 -0.095 0.000 1.203 50 D CA 1.726 55.672 54.000 -0.089 0.000 0.712 50 D CB -0.823 39.941 40.800 -0.061 0.000 0.973 50 D HN 1.090 nan 8.370 nan 0.000 0.407 51 G N -0.409 108.318 108.800 -0.123 0.000 2.180 51 G HA2 -0.342 3.619 3.960 0.001 0.000 0.263 51 G HA3 -0.342 3.619 3.960 0.001 0.000 0.263 51 G C 0.129 174.958 174.900 -0.118 0.000 0.989 51 G CA 0.778 45.814 45.100 -0.108 0.000 0.692 51 G HN 0.508 nan 8.290 nan 0.000 0.526 52 Q N -1.733 117.961 119.800 -0.177 0.000 2.423 52 Q HA 0.524 4.864 4.340 0.001 0.000 0.278 52 Q C -0.951 174.906 176.000 -0.238 0.000 1.097 52 Q CA -0.826 54.902 55.803 -0.125 0.000 0.809 52 Q CB 1.309 30.031 28.738 -0.028 0.000 1.391 52 Q HN 0.327 nan 8.270 nan 0.000 0.428 53 W N 1.902 123.185 121.300 -0.028 0.000 2.338 53 W HA 0.480 5.141 4.660 0.002 0.000 0.307 53 W C 0.157 176.639 176.519 -0.063 0.000 1.167 53 W CA -0.432 56.886 57.345 -0.043 0.000 1.208 53 W CB 1.156 30.597 29.460 -0.033 0.000 1.228 53 W HN 0.303 nan 8.180 nan 0.000 0.499 54 V N 0.822 120.798 119.914 0.104 0.000 2.769 54 V HA 0.745 4.866 4.120 0.001 0.000 0.312 54 V C -0.291 175.742 176.094 -0.100 0.000 1.061 54 V CA -0.815 61.468 62.300 -0.027 0.000 0.931 54 V CB 1.527 33.280 31.823 -0.117 0.000 1.010 54 V HN 0.368 nan 8.190 nan 0.000 0.433 55 T N 3.490 117.963 114.554 -0.134 0.000 2.859 55 T HA 0.508 4.859 4.350 0.001 0.000 0.281 55 T C -0.501 174.033 174.700 -0.276 0.000 1.005 55 T CA -0.197 61.810 62.100 -0.154 0.000 1.025 55 T CB 0.531 69.368 68.868 -0.053 0.000 0.977 55 T HN 0.816 nan 8.240 nan 0.000 0.458 56 H N 3.473 122.534 119.070 -0.015 0.000 2.818 56 H HA 0.193 4.750 4.556 0.001 0.000 0.269 56 H C 1.097 176.372 175.328 -0.088 0.000 1.277 56 H CA -0.194 55.843 56.048 -0.018 0.000 1.290 56 H CB 0.807 30.500 29.762 -0.115 0.000 1.479 56 H HN 0.751 nan 8.280 nan 0.000 0.507 57 Q N 2.399 122.245 119.800 0.077 0.000 2.112 57 Q HA -0.179 4.162 4.340 0.001 0.000 0.206 57 Q C 2.061 178.056 176.000 -0.009 0.000 0.987 57 Q CA 1.770 57.580 55.803 0.013 0.000 0.858 57 Q CB -0.055 28.697 28.738 0.023 0.000 0.905 57 Q HN 0.779 nan 8.270 nan 0.000 0.420 58 W N 0.871 122.132 121.300 -0.066 0.000 2.374 58 W HA -0.151 4.510 4.660 0.002 0.000 0.288 58 W C 1.127 177.586 176.519 -0.100 0.000 1.218 58 W CA 0.642 57.923 57.345 -0.106 0.000 1.245 58 W CB -0.759 28.662 29.460 -0.065 0.000 1.126 58 W HN 0.119 nan 8.180 nan 0.000 0.545 59 L N 1.323 122.067 121.223 -0.799 0.000 2.093 59 L HA -0.160 4.180 4.340 0.001 0.000 0.208 59 L C 2.835 179.482 176.870 -0.371 0.000 1.085 59 L CA 1.652 56.036 54.840 -0.761 0.000 0.755 59 L CB -0.781 40.859 42.059 -0.697 0.000 0.904 59 L HN -0.119 nan 8.230 nan 0.000 0.435 60 K N 0.312 120.557 120.400 -0.259 0.000 2.057 60 K HA -0.183 4.137 4.320 0.001 0.000 0.207 60 K C 2.141 178.610 176.600 -0.217 0.000 1.049 60 K CA 1.366 57.541 56.287 -0.187 0.000 0.931 60 K CB -0.047 32.373 32.500 -0.133 0.000 0.714 60 K HN 0.220 nan 8.250 nan 0.000 0.440 61 K N 0.350 120.570 120.400 -0.300 0.000 2.063 61 K HA -0.153 4.167 4.320 0.001 0.000 0.208 61 K C 2.200 178.724 176.600 -0.128 0.000 1.048 61 K CA 1.351 57.399 56.287 -0.398 0.000 0.928 61 K CB -0.179 31.958 32.500 -0.605 0.000 0.713 61 K HN 0.146 nan 8.250 nan 0.000 0.442 62 A N 0.985 123.726 122.820 -0.131 0.000 1.902 62 A HA -0.130 4.191 4.320 0.001 0.000 0.217 62 A C 2.380 179.858 177.584 -0.177 0.000 1.181 62 A CA 1.439 53.416 52.037 -0.099 0.000 0.623 62 A CB -0.646 18.269 19.000 -0.141 0.000 0.818 62 A HN 0.083 nan 8.150 nan 0.000 0.443 63 V N -0.050 119.716 119.914 -0.246 0.000 2.358 63 V HA -0.235 3.885 4.120 0.001 0.000 0.246 63 V C 2.564 178.250 176.094 -0.680 0.000 1.047 63 V CA 1.905 63.972 62.300 -0.388 0.000 1.035 63 V CB -0.659 30.990 31.823 -0.289 0.000 0.658 63 V HN 0.568 nan 8.190 nan 0.000 0.452 64 L N -0.946 120.048 121.223 -0.381 0.000 2.046 64 L HA -0.186 4.155 4.340 0.001 0.000 0.208 64 L C 2.373 179.130 176.870 -0.188 0.000 1.077 64 L CA 1.458 56.137 54.840 -0.267 0.000 0.747 64 L CB -0.465 41.678 42.059 0.141 0.000 0.896 64 L HN 0.289 nan 8.230 nan 0.000 0.432 65 L N -0.462 120.727 121.223 -0.057 0.000 2.083 65 L HA -0.215 4.125 4.340 0.001 0.000 0.209 65 L C 2.883 179.715 176.870 -0.063 0.000 1.083 65 L CA 1.492 56.337 54.840 0.008 0.000 0.752 65 L CB -0.544 41.554 42.059 0.065 0.000 0.899 65 L HN 0.433 nan 8.230 nan 0.000 0.433 66 S N -0.034 115.548 115.700 -0.196 0.000 2.400 66 S HA -0.203 4.267 4.470 0.001 0.000 0.232 66 S C 1.736 176.332 174.600 -0.006 0.000 1.025 66 S CA 1.113 59.226 58.200 -0.144 0.000 0.993 66 S CB -0.677 62.406 63.200 -0.195 0.000 0.808 66 S HN 0.311 nan 8.310 nan 0.000 0.478 67 F N 2.198 122.164 119.950 0.027 0.000 2.502 67 F HA 0.271 4.799 4.527 0.002 0.000 0.298 67 F C 2.555 178.362 175.800 0.011 0.000 1.111 67 F CA -0.147 57.862 58.000 0.015 0.000 1.445 67 F CB -0.495 38.517 39.000 0.020 0.000 1.081 67 F HN 0.214 nan 8.300 nan 0.000 0.558 68 R N 0.535 121.132 120.500 0.162 0.000 2.156 68 R HA 0.166 4.506 4.340 0.001 0.000 0.207 68 R C 2.057 178.396 176.300 0.066 0.000 1.040 68 R CA 1.115 57.274 56.100 0.099 0.000 1.013 68 R CB -0.622 29.715 30.300 0.062 0.000 0.931 68 R HN 0.430 nan 8.270 nan 0.000 0.465 69 I N -1.262 119.343 120.570 0.057 0.000 3.578 69 I HA 0.155 4.326 4.170 0.001 0.000 0.295 69 I C -0.263 175.878 176.117 0.041 0.000 1.280 69 I CA 0.098 61.423 61.300 0.041 0.000 1.347 69 I CB 0.025 38.044 38.000 0.031 0.000 1.051 69 I HN -0.195 nan 8.210 nan 0.000 0.460 70 N N 2.078 120.811 118.700 0.054 0.000 2.362 70 N HA 0.298 5.039 4.740 0.001 0.000 0.298 70 N C -1.140 174.386 175.510 0.027 0.000 1.048 70 N CA -0.320 52.755 53.050 0.042 0.000 0.858 70 N CB 1.674 40.195 38.487 0.056 0.000 1.218 70 N HN 0.131 nan 8.380 nan 0.000 0.488 71 D N 0.188 120.591 120.400 0.006 0.000 2.277 71 D HA 0.240 4.881 4.640 0.001 0.000 0.250 71 D C -0.310 175.939 176.300 -0.085 0.000 1.032 71 D CA -0.329 53.659 54.000 -0.020 0.000 0.947 71 D CB 0.928 41.729 40.800 0.001 0.000 1.159 71 D HN 0.243 nan 8.370 nan 0.000 0.460 72 N N 1.326 119.916 118.700 -0.183 0.000 2.492 72 N HA 0.287 5.028 4.740 0.001 0.000 0.262 72 N C 0.058 175.317 175.510 -0.418 0.000 1.202 72 N CA 0.276 53.054 53.050 -0.454 0.000 0.926 72 N CB 0.757 38.697 38.487 -0.911 0.000 1.078 72 N HN 0.417 nan 8.380 nan 0.000 0.454 73 K N 0.494 120.693 120.400 -0.335 0.000 2.328 73 K HA 0.495 4.816 4.320 0.001 0.000 0.246 73 K C -0.430 176.231 176.600 0.101 0.000 0.955 73 K CA -0.762 55.496 56.287 -0.049 0.000 0.817 73 K CB 0.963 33.466 32.500 0.005 0.000 1.208 73 K HN 0.330 nan 8.250 nan 0.000 0.432 74 V N 3.498 123.579 119.914 0.279 0.000 2.508 74 V HA 0.367 4.487 4.120 0.001 0.000 0.281 74 V C 0.092 176.302 176.094 0.194 0.000 1.041 74 V CA -0.086 62.400 62.300 0.310 0.000 1.016 74 V CB 0.581 32.524 31.823 0.200 0.000 0.984 74 V HN 0.870 nan 8.190 nan 0.000 0.478 75 M N 4.393 124.125 119.600 0.221 0.000 2.167 75 M HA 0.431 4.911 4.480 0.001 0.000 0.333 75 M C -0.626 175.804 176.300 0.217 0.000 1.030 75 M CA -0.507 54.931 55.300 0.229 0.000 0.963 75 M CB 1.488 34.260 32.600 0.287 0.000 1.589 75 M HN 0.457 nan 8.290 nan 0.000 0.431 76 D N 3.422 123.917 120.400 0.159 0.000 2.344 76 D HA 0.209 4.849 4.640 0.001 0.000 0.253 76 D C 0.414 176.799 176.300 0.142 0.000 1.255 76 D CA 0.407 54.465 54.000 0.097 0.000 0.894 76 D CB 1.377 42.221 40.800 0.073 0.000 1.067 76 D HN 0.817 nan 8.370 nan 0.000 0.492 77 G N 1.106 109.917 108.800 0.019 0.000 2.494 77 G HA2 0.382 4.342 3.960 0.001 0.000 0.270 77 G HA3 0.382 4.342 3.960 0.001 0.000 0.270 77 G C 0.735 175.671 174.900 0.060 0.000 1.423 77 G CA 0.220 45.389 45.100 0.115 0.000 1.055 77 G HN 0.454 nan 8.290 nan 0.000 0.536 78 A N -1.239 121.619 122.820 0.064 0.000 1.944 78 A HA 0.192 4.512 4.320 0.001 0.000 0.209 78 A C 2.015 179.602 177.584 0.005 0.000 1.328 78 A CA 1.372 53.434 52.037 0.042 0.000 0.693 78 A CB -0.222 18.813 19.000 0.057 0.000 0.994 78 A HN 0.567 nan 8.150 nan 0.000 0.485 79 E N -0.098 120.103 120.200 0.002 0.000 2.371 79 E HA 0.036 4.386 4.350 0.001 0.000 0.194 79 E C 0.612 177.177 176.600 -0.059 0.000 1.012 79 E CA 1.196 57.586 56.400 -0.017 0.000 0.860 79 E CB -0.295 29.406 29.700 0.001 0.000 0.811 79 E HN 0.328 nan 8.360 nan 0.000 0.502 80 T N -0.536 113.949 114.554 -0.115 0.000 2.716 80 T HA 0.590 4.941 4.350 0.001 0.000 0.286 80 T C -1.277 173.199 174.700 -0.374 0.000 1.052 80 T CA -0.807 61.159 62.100 -0.223 0.000 1.024 80 T CB 1.610 70.337 68.868 -0.235 0.000 1.349 80 T HN -0.020 nan 8.240 nan 0.000 0.525 81 R N 0.366 120.592 120.500 -0.456 0.000 2.807 81 R HA 0.601 4.942 4.340 0.001 0.000 0.276 81 R C -1.432 174.527 176.300 -0.568 0.000 0.979 81 R CA -0.716 55.123 56.100 -0.434 0.000 0.928 81 R CB 1.638 31.841 30.300 -0.162 0.000 1.191 81 R HN 0.562 nan 8.270 nan 0.000 0.471 82 Y N -0.153 120.196 120.300 0.082 0.000 2.630 82 Y HA 0.453 5.002 4.550 -0.002 0.000 0.337 82 Y C -0.729 175.288 175.900 0.195 0.000 1.051 82 Y CA -1.017 57.146 58.100 0.104 0.000 1.121 82 Y CB 1.323 39.828 38.460 0.076 0.000 1.299 82 Y HN 0.463 nan 8.280 nan 0.000 0.498 83 Y N 1.492 121.899 120.300 0.177 0.000 2.359 83 Y HA 0.445 4.995 4.550 -0.000 0.000 0.336 83 Y C -1.623 174.320 175.900 0.072 0.000 1.098 83 Y CA -1.124 57.032 58.100 0.093 0.000 1.272 83 Y CB 0.791 39.281 38.460 0.050 0.000 1.112 83 Y HN 0.780 nan 8.280 nan 0.000 0.481 84 D N 1.809 122.108 120.400 -0.168 0.000 2.626 84 D HA 0.396 5.036 4.640 0.001 0.000 0.278 84 D C -0.335 175.846 176.300 -0.198 0.000 1.211 84 D CA -0.480 53.412 54.000 -0.181 0.000 0.903 84 D CB 1.551 42.315 40.800 -0.060 0.000 1.408 84 D HN 0.446 nan 8.370 nan 0.000 0.454 85 K N -0.393 119.925 120.400 -0.136 0.000 2.374 85 K HA 0.387 4.707 4.320 0.001 0.000 0.202 85 K C -0.555 176.044 176.600 -0.001 0.000 1.040 85 K CA -0.252 55.988 56.287 -0.077 0.000 1.085 85 K CB 0.802 33.265 32.500 -0.061 0.000 0.873 85 K HN 0.038 nan 8.250 nan 0.000 0.539 86 V N 3.405 123.322 119.914 0.004 0.000 2.417 86 V HA 0.371 4.491 4.120 0.001 0.000 0.291 86 V C -2.445 173.654 176.094 0.008 0.000 1.024 86 V CA -2.155 60.168 62.300 0.039 0.000 0.861 86 V CB 1.299 33.167 31.823 0.076 0.000 0.985 86 V HN 0.114 nan 8.190 nan 0.000 0.436 87 P HA 0.360 nan 4.420 nan 0.000 0.276 87 P C -0.588 176.683 177.300 -0.048 0.000 1.244 87 P CA -0.625 62.469 63.100 -0.011 0.000 0.801 87 P CB 0.521 32.219 31.700 -0.002 0.000 1.006 88 M N 1.889 121.458 119.600 -0.052 0.000 2.188 88 M HA 0.093 4.573 4.480 0.001 0.000 0.354 88 M C 1.600 177.794 176.300 -0.177 0.000 1.342 88 M CA 0.173 55.409 55.300 -0.106 0.000 1.117 88 M CB 0.400 32.978 32.600 -0.037 0.000 1.670 88 M HN 0.522 nan 8.290 nan 0.000 0.466 89 K N 2.662 122.827 120.400 -0.393 0.000 2.152 89 K HA -0.134 4.187 4.320 0.001 0.000 0.206 89 K C 0.404 176.670 176.600 -0.556 0.000 1.048 89 K CA 1.736 57.679 56.287 -0.573 0.000 0.933 89 K CB 0.163 32.056 32.500 -1.011 0.000 0.721 89 K HN 0.501 nan 8.250 nan 0.000 0.447 90 F N -0.239 119.615 119.950 -0.160 0.000 2.639 90 F HA 0.352 4.878 4.527 -0.001 0.000 0.302 90 F C 1.630 177.454 175.800 0.039 0.000 1.097 90 F CA -0.258 57.606 58.000 -0.227 0.000 1.294 90 F CB -0.047 38.831 39.000 -0.204 0.000 1.027 90 F HN -0.012 nan 8.300 nan 0.000 0.550 91 A N -0.246 122.676 122.820 0.171 0.000 2.024 91 A HA -0.162 4.159 4.320 0.001 0.000 0.220 91 A C 1.601 179.292 177.584 0.179 0.000 1.164 91 A CA 2.030 54.162 52.037 0.159 0.000 0.643 91 A CB -0.354 18.705 19.000 0.098 0.000 0.806 91 A HN 0.255 nan 8.150 nan 0.000 0.451 92 D N -2.527 118.003 120.400 0.217 0.000 2.479 92 D HA 0.175 4.816 4.640 0.001 0.000 0.218 92 D C -0.778 175.622 176.300 0.166 0.000 1.177 92 D CA -0.270 53.829 54.000 0.166 0.000 0.830 92 D CB 0.068 40.927 40.800 0.099 0.000 1.014 92 D HN 0.357 nan 8.370 nan 0.000 0.503 93 Y N 2.576 122.862 120.300 -0.023 0.000 2.480 93 Y HA 0.143 4.695 4.550 0.002 0.000 0.338 93 Y C 1.050 176.888 175.900 -0.102 0.000 1.220 93 Y CA -0.401 57.575 58.100 -0.206 0.000 1.430 93 Y CB 0.563 38.623 38.460 -0.667 0.000 1.311 93 Y HN -0.018 nan 8.280 nan 0.000 0.575 94 D N -0.237 120.127 120.400 -0.060 0.000 2.497 94 D HA 0.187 4.827 4.640 0.001 0.000 0.243 94 D C 0.605 176.991 176.300 0.143 0.000 1.039 94 D CA -0.739 53.300 54.000 0.065 0.000 1.052 94 D CB 0.603 41.405 40.800 0.003 0.000 1.344 94 D HN 0.555 nan 8.370 nan 0.000 0.553 95 E N -0.246 120.054 120.200 0.167 0.000 2.097 95 E HA -0.275 4.076 4.350 0.001 0.000 0.196 95 E C 1.914 178.571 176.600 0.095 0.000 1.000 95 E CA 1.724 58.222 56.400 0.163 0.000 0.804 95 E CB -0.213 29.535 29.700 0.081 0.000 0.740 95 E HN 0.553 nan 8.360 nan 0.000 0.454 96 A N 0.987 123.821 122.820 0.023 0.000 1.908 96 A HA -0.238 4.082 4.320 0.001 0.000 0.218 96 A C 2.108 179.658 177.584 -0.057 0.000 1.181 96 A CA 1.798 53.823 52.037 -0.020 0.000 0.627 96 A CB -0.529 18.447 19.000 -0.039 0.000 0.818 96 A HN 0.169 nan 8.150 nan 0.000 0.445 97 R N -1.654 118.769 120.500 -0.128 0.000 2.070 97 R HA -0.116 4.224 4.340 0.001 0.000 0.233 97 R C 1.836 178.023 176.300 -0.187 0.000 1.137 97 R CA 1.870 57.806 56.100 -0.273 0.000 0.945 97 R CB -0.523 29.411 30.300 -0.610 0.000 0.845 97 R HN 0.415 nan 8.270 nan 0.000 0.430 98 F N 1.423 121.335 119.950 -0.063 0.000 2.091 98 F HA -0.251 4.277 4.527 0.001 0.000 0.299 98 F C 2.551 178.209 175.800 -0.238 0.000 1.103 98 F CA 1.694 59.603 58.000 -0.152 0.000 1.228 98 F CB -0.640 38.278 39.000 -0.137 0.000 0.984 98 F HN 0.161 nan 8.300 nan 0.000 0.477 99 Q N 0.104 119.936 119.800 0.053 0.000 2.077 99 Q HA -0.271 4.070 4.340 0.001 0.000 0.206 99 Q C 2.585 178.555 176.000 -0.051 0.000 0.989 99 Q CA 2.475 58.266 55.803 -0.020 0.000 0.853 99 Q CB -0.590 28.142 28.738 -0.010 0.000 0.907 99 Q HN 0.522 nan 8.270 nan 0.000 0.418 100 K N 1.556 121.925 120.400 -0.051 0.000 2.026 100 K HA -0.204 4.117 4.320 0.001 0.000 0.208 100 K C 1.592 178.170 176.600 -0.037 0.000 1.048 100 K CA 1.813 58.075 56.287 -0.042 0.000 0.929 100 K CB -0.796 31.678 32.500 -0.044 0.000 0.713 100 K HN 0.412 nan 8.250 nan 0.000 0.439 101 E N -1.154 118.998 120.200 -0.081 0.000 2.347 101 E HA 0.094 4.445 4.350 0.001 0.000 0.196 101 E C 1.168 177.701 176.600 -0.111 0.000 1.008 101 E CA 0.228 56.598 56.400 -0.050 0.000 0.852 101 E CB -0.079 29.648 29.700 0.044 0.000 0.783 101 E HN 0.690 nan 8.360 nan 0.000 0.505 102 G N 1.676 110.353 108.800 -0.205 0.000 2.283 102 G HA2 -0.292 3.668 3.960 0.001 0.000 0.280 102 G HA3 -0.292 3.668 3.960 0.001 0.000 0.280 102 G C -0.023 174.822 174.900 -0.092 0.000 1.029 102 G CA 0.926 45.950 45.100 -0.127 0.000 0.840 102 G HN 0.317 nan 8.290 nan 0.000 0.505 103 F N -2.156 117.802 119.950 0.015 0.000 2.613 103 F HA 0.921 5.448 4.527 0.000 0.000 0.342 103 F C 0.256 176.010 175.800 -0.077 0.000 1.066 103 F CA -2.383 55.592 58.000 -0.042 0.000 1.002 103 F CB 1.123 40.081 39.000 -0.071 0.000 1.319 103 F HN 0.010 nan 8.300 nan 0.000 0.495 104 R N 0.484 121.080 120.500 0.161 0.000 2.637 104 R HA 0.733 5.074 4.340 0.001 0.000 0.291 104 R C -1.853 174.444 176.300 -0.005 0.000 0.963 104 R CA -1.089 54.998 56.100 -0.022 0.000 0.901 104 R CB 2.461 32.722 30.300 -0.065 0.000 1.160 104 R HN 0.633 nan 8.270 nan 0.000 0.457 105 V N 3.753 123.578 119.914 -0.149 0.000 2.357 105 V HA 0.204 4.325 4.120 0.001 0.000 0.281 105 V C -0.136 175.858 176.094 -0.165 0.000 1.015 105 V CA -0.855 61.353 62.300 -0.153 0.000 0.827 105 V CB 1.597 33.265 31.823 -0.259 0.000 1.018 105 V HN 0.452 nan 8.190 nan 0.000 0.432 106 V N 7.452 127.295 119.914 -0.117 0.000 2.455 106 V HA 0.276 4.397 4.120 0.001 0.000 0.273 106 V C -1.969 174.073 176.094 -0.086 0.000 1.045 106 V CA -1.725 60.508 62.300 -0.112 0.000 0.976 106 V CB 1.199 32.953 31.823 -0.114 0.000 0.993 106 V HN 0.642 nan 8.190 nan 0.000 0.475 107 P HA 0.210 nan 4.420 nan 0.000 0.268 107 P C -2.423 174.860 177.300 -0.028 0.000 1.204 107 P CA -1.384 61.700 63.100 -0.028 0.000 0.768 107 P CB 0.076 31.766 31.700 -0.018 0.000 0.842 108 P HA 0.257 nan 4.420 nan 0.000 0.228 108 P C -0.274 177.079 177.300 0.088 0.000 1.873 108 P CA -0.562 62.581 63.100 0.071 0.000 1.033 108 P CB -0.076 31.705 31.700 0.134 0.000 1.707 109 A N 0.774 123.618 122.820 0.040 0.000 2.531 109 A HA 0.387 4.708 4.320 0.001 0.000 0.236 109 A C 0.316 177.971 177.584 0.119 0.000 1.062 109 A CA 0.826 52.904 52.037 0.068 0.000 0.760 109 A CB -0.240 18.768 19.000 0.014 0.000 0.995 109 A HN 0.275 nan 8.150 nan 0.000 0.501 110 T N 1.587 116.222 114.554 0.134 0.000 2.861 110 T HA 0.571 4.922 4.350 0.001 0.000 0.287 110 T C -0.753 173.893 174.700 -0.090 0.000 1.003 110 T CA -0.393 61.769 62.100 0.103 0.000 0.977 110 T CB 1.510 70.486 68.868 0.179 0.000 0.996 110 T HN 0.563 nan 8.240 nan 0.000 0.448 111 V N 2.855 122.662 119.914 -0.179 0.000 2.709 111 V HA 0.509 4.629 4.120 0.001 0.000 0.308 111 V C 0.012 175.842 176.094 -0.440 0.000 1.062 111 V CA -1.106 60.950 62.300 -0.406 0.000 0.901 111 V CB 2.135 33.692 31.823 -0.444 0.000 1.003 111 V HN 0.717 nan 8.190 nan 0.000 0.425 112 R N 1.993 122.246 120.500 -0.411 0.000 2.441 112 R HA 0.308 4.649 4.340 0.001 0.000 0.284 112 R C 0.201 176.352 176.300 -0.249 0.000 1.070 112 R CA -0.396 55.548 56.100 -0.258 0.000 1.047 112 R CB 0.923 31.129 30.300 -0.157 0.000 1.016 112 R HN 0.789 nan 8.270 nan 0.000 0.477 113 Q N 0.960 120.649 119.800 -0.185 0.000 2.315 113 Q HA 0.067 4.408 4.340 0.001 0.000 0.289 113 Q C 0.361 176.305 176.000 -0.093 0.000 1.044 113 Q CA 1.286 56.998 55.803 -0.150 0.000 0.920 113 Q CB 0.522 29.209 28.738 -0.085 0.000 1.214 113 Q HN 0.904 nan 8.270 nan 0.000 0.392 114 G N 1.772 110.525 108.800 -0.079 0.000 2.175 114 G HA2 -0.105 3.855 3.960 0.001 0.000 0.182 114 G HA3 -0.105 3.855 3.960 0.001 0.000 0.182 114 G C -0.351 174.527 174.900 -0.037 0.000 1.003 114 G CA -0.177 44.896 45.100 -0.045 0.000 0.666 114 G HN 0.937 nan 8.290 nan 0.000 0.506 115 A N -0.217 122.559 122.820 -0.073 0.000 2.365 115 A HA 0.837 5.158 4.320 0.001 0.000 0.318 115 A C -0.909 176.651 177.584 -0.040 0.000 1.091 115 A CA -0.705 51.292 52.037 -0.067 0.000 0.763 115 A CB 1.546 20.450 19.000 -0.159 0.000 1.248 115 A HN 1.394 nan 8.150 nan 0.000 0.442 116 F N 3.781 123.619 119.950 -0.187 0.000 2.436 116 F HA 0.707 5.236 4.527 0.002 0.000 0.340 116 F C -0.894 174.677 175.800 -0.383 0.000 1.113 116 F CA -1.261 56.576 58.000 -0.271 0.000 1.022 116 F CB 1.009 39.807 39.000 -0.336 0.000 1.128 116 F HN 0.348 nan 8.300 nan 0.000 0.466 117 I N 6.106 125.880 120.570 -1.327 0.000 2.418 117 I HA 0.457 4.628 4.170 0.001 0.000 0.287 117 I C 0.209 175.466 176.117 -1.433 0.000 1.008 117 I CA -0.726 59.819 61.300 -1.258 0.000 1.104 117 I CB 0.763 38.031 38.000 -1.220 0.000 1.264 117 I HN 0.773 nan 8.210 nan 0.000 0.438 118 A N 5.426 127.623 122.820 -1.038 0.000 2.272 118 A HA 0.775 5.096 4.320 0.001 0.000 0.275 118 A C 0.866 178.439 177.584 -0.018 0.000 1.096 118 A CA -0.252 51.526 52.037 -0.431 0.000 0.822 118 A CB 0.322 19.264 19.000 -0.097 0.000 1.088 118 A HN 0.865 nan 8.150 nan 0.000 0.495 119 R N -0.166 120.414 120.500 0.133 0.000 2.784 119 R HA 0.306 4.647 4.340 0.001 0.000 0.266 119 R C 0.608 176.973 176.300 0.107 0.000 1.044 119 R CA 0.766 56.965 56.100 0.165 0.000 1.151 119 R CB -1.363 29.011 30.300 0.122 0.000 1.037 119 R HN 1.151 nan 8.270 nan 0.000 0.478 120 N N -1.748 117.009 118.700 0.094 0.000 2.828 120 N HA -0.166 4.574 4.740 0.001 0.000 0.248 120 N C -0.548 174.986 175.510 0.040 0.000 1.044 120 N CA 1.182 54.265 53.050 0.054 0.000 0.851 120 N CB -1.068 37.443 38.487 0.039 0.000 1.136 120 N HN 0.750 nan 8.380 nan 0.000 0.572 121 T N 0.801 115.394 114.554 0.064 0.000 2.882 121 T HA 0.511 4.861 4.350 0.001 0.000 0.287 121 T C 0.142 174.852 174.700 0.016 0.000 0.992 121 T CA -0.345 61.756 62.100 0.001 0.000 1.076 121 T CB 2.091 70.906 68.868 -0.087 0.000 0.961 121 T HN -0.054 nan 8.240 nan 0.000 0.490 122 V N 4.999 124.886 119.914 -0.045 0.000 2.409 122 V HA 0.405 4.525 4.120 0.001 0.000 0.291 122 V C -0.298 175.746 176.094 -0.084 0.000 1.020 122 V CA -0.777 61.491 62.300 -0.053 0.000 0.848 122 V CB 1.402 33.184 31.823 -0.069 0.000 0.990 122 V HN 0.710 nan 8.190 nan 0.000 0.430 123 L N 5.883 127.062 121.223 -0.073 0.000 2.272 123 L HA 0.450 4.791 4.340 0.001 0.000 0.284 123 L C 0.260 177.076 176.870 -0.091 0.000 1.045 123 L CA -0.197 54.593 54.840 -0.085 0.000 0.842 123 L CB 1.031 43.047 42.059 -0.072 0.000 1.224 123 L HN 0.521 nan 8.230 nan 0.000 0.430 124 M N 3.373 122.908 119.600 -0.110 0.000 1.878 124 M HA 0.299 4.780 4.480 0.001 0.000 0.236 124 M C -2.115 174.087 176.300 -0.164 0.000 1.315 124 M CA -2.070 53.143 55.300 -0.144 0.000 0.986 124 M CB -0.442 32.059 32.600 -0.164 0.000 1.324 124 M HN 0.102 nan 8.290 nan 0.000 0.474 125 P HA 0.069 nan 4.420 nan 0.000 0.262 125 P C -0.797 176.400 177.300 -0.173 0.000 1.199 125 P CA 0.305 63.243 63.100 -0.271 0.000 0.763 125 P CB 0.251 31.615 31.700 -0.560 0.000 0.790 126 S N 2.711 118.435 115.700 0.041 0.000 2.694 126 S HA 0.580 5.051 4.470 0.001 0.000 0.273 126 S C -1.944 172.798 174.600 0.237 0.000 1.180 126 S CA -0.704 57.587 58.200 0.152 0.000 0.864 126 S CB 1.007 64.240 63.200 0.055 0.000 1.198 126 S HN 0.249 nan 8.310 nan 0.000 0.499 127 Y N 0.291 120.628 120.300 0.061 0.000 2.406 127 Y HA 0.695 5.246 4.550 0.002 0.000 0.340 127 Y C -1.430 174.470 175.900 -0.000 0.000 0.975 127 Y CA -0.841 57.278 58.100 0.031 0.000 1.056 127 Y CB 1.947 40.428 38.460 0.036 0.000 1.210 127 Y HN 0.717 nan 8.280 nan 0.000 0.448 128 V N 6.227 125.768 119.914 -0.621 0.000 2.407 128 V HA 0.336 4.456 4.120 0.001 0.000 0.291 128 V C -0.273 175.457 176.094 -0.606 0.000 1.018 128 V CA -1.055 60.983 62.300 -0.437 0.000 0.842 128 V CB 1.276 32.922 31.823 -0.294 0.000 0.996 128 V HN 0.753 nan 8.190 nan 0.000 0.426 129 N N 2.480 120.993 118.700 -0.312 0.000 2.463 129 N HA 0.382 5.122 4.740 0.001 0.000 0.270 129 N C -0.088 175.366 175.510 -0.093 0.000 1.205 129 N CA -0.504 52.451 53.050 -0.158 0.000 0.974 129 N CB 1.487 40.019 38.487 0.074 0.000 1.197 129 N HN 0.768 nan 8.380 nan 0.000 0.504 130 I N 0.500 121.058 120.570 -0.020 0.000 2.880 130 I HA -0.007 4.163 4.170 0.001 0.000 0.296 130 I C 1.320 177.444 176.117 0.011 0.000 1.220 130 I CA 1.356 62.658 61.300 0.002 0.000 1.435 130 I CB 0.023 38.072 38.000 0.082 0.000 1.339 130 I HN 0.855 nan 8.210 nan 0.000 0.583 131 G N 4.582 113.380 108.800 -0.004 0.000 2.179 131 G HA2 -0.251 3.709 3.960 0.001 0.000 0.260 131 G HA3 -0.251 3.709 3.960 0.001 0.000 0.260 131 G C 0.341 175.269 174.900 0.046 0.000 0.977 131 G CA 0.163 45.268 45.100 0.009 0.000 0.641 131 G HN 1.223 nan 8.290 nan 0.000 0.533 132 A N -0.613 122.227 122.820 0.033 0.000 2.332 132 A HA 0.684 5.005 4.320 0.001 0.000 0.258 132 A C -0.443 177.232 177.584 0.152 0.000 1.087 132 A CA 0.126 52.199 52.037 0.060 0.000 0.802 132 A CB 0.731 19.727 19.000 -0.008 0.000 1.042 132 A HN 1.441 nan 8.150 nan 0.000 0.489 133 Y N 1.010 121.335 120.300 0.042 0.000 2.346 133 Y HA 0.504 5.055 4.550 0.001 0.000 0.332 133 Y C -1.098 174.850 175.900 0.081 0.000 0.985 133 Y CA -0.700 57.484 58.100 0.140 0.000 1.112 133 Y CB 1.860 40.426 38.460 0.178 0.000 1.170 133 Y HN 0.420 nan 8.280 nan 0.000 0.447 134 V N 6.316 126.154 119.914 -0.126 0.000 2.350 134 V HA 0.254 4.374 4.120 0.001 0.000 0.285 134 V C -0.185 175.816 176.094 -0.155 0.000 1.014 134 V CA -0.831 61.404 62.300 -0.109 0.000 0.831 134 V CB 1.188 32.884 31.823 -0.212 0.000 1.000 134 V HN 0.735 nan 8.190 nan 0.000 0.433 135 D N 2.773 123.236 120.400 0.105 0.000 2.377 135 D HA 0.177 4.818 4.640 0.001 0.000 0.245 135 D C 0.440 176.777 176.300 0.061 0.000 1.196 135 D CA -0.327 53.775 54.000 0.169 0.000 0.962 135 D CB 0.967 41.965 40.800 0.330 0.000 1.127 135 D HN 0.603 nan 8.370 nan 0.000 0.471 136 E N -0.419 119.842 120.200 0.102 0.000 2.568 136 E HA 0.205 4.556 4.350 0.001 0.000 0.262 136 E C 0.752 177.382 176.600 0.050 0.000 0.961 136 E CA 0.705 57.147 56.400 0.071 0.000 0.945 136 E CB 0.121 29.880 29.700 0.099 0.000 0.924 136 E HN 0.670 nan 8.360 nan 0.000 0.467 137 G N 3.273 112.090 108.800 0.029 0.000 2.249 137 G HA2 -0.299 3.661 3.960 0.001 0.000 0.273 137 G HA3 -0.299 3.661 3.960 0.001 0.000 0.273 137 G C 0.235 175.132 174.900 -0.006 0.000 1.036 137 G CA 0.585 45.694 45.100 0.016 0.000 0.824 137 G HN 0.478 nan 8.290 nan 0.000 0.504 138 T N 0.134 114.673 114.554 -0.024 0.000 2.909 138 T HA 0.591 4.942 4.350 0.001 0.000 0.286 138 T C 0.314 174.954 174.700 -0.100 0.000 1.002 138 T CA 0.234 62.305 62.100 -0.048 0.000 1.074 138 T CB 1.339 70.183 68.868 -0.039 0.000 0.984 138 T HN 0.546 nan 8.240 nan 0.000 0.495 139 M N 4.446 123.948 119.600 -0.164 0.000 2.181 139 M HA 0.532 5.012 4.480 0.001 0.000 0.323 139 M C -1.690 174.467 176.300 -0.238 0.000 1.004 139 M CA -0.634 54.518 55.300 -0.248 0.000 0.941 139 M CB 0.869 33.225 32.600 -0.407 0.000 1.579 139 M HN 0.251 nan 8.290 nan 0.000 0.427 140 V N 5.292 125.111 119.914 -0.158 0.000 2.328 140 V HA 0.408 4.528 4.120 0.001 0.000 0.278 140 V C -0.183 175.856 176.094 -0.092 0.000 1.021 140 V CA -0.743 61.495 62.300 -0.103 0.000 0.838 140 V CB 0.871 32.644 31.823 -0.083 0.000 0.999 140 V HN 0.782 nan 8.190 nan 0.000 0.447 141 D N 2.264 122.635 120.400 -0.048 0.000 2.398 141 D HA 0.222 4.862 4.640 0.001 0.000 0.247 141 D C 0.583 176.838 176.300 -0.075 0.000 1.227 141 D CA -0.106 53.873 54.000 -0.035 0.000 0.980 141 D CB 0.713 41.553 40.800 0.066 0.000 1.106 141 D HN 0.504 nan 8.370 nan 0.000 0.493 142 T N 0.694 115.157 114.554 -0.152 0.000 2.822 142 T HA -0.074 4.276 4.350 0.001 0.000 0.288 142 T C 0.383 174.973 174.700 -0.184 0.000 0.991 142 T CA 0.491 62.376 62.100 -0.358 0.000 1.176 142 T CB -0.464 68.086 68.868 -0.531 0.000 0.951 142 T HN 0.534 nan 8.240 nan 0.000 0.526 143 W N -0.731 120.585 121.300 0.027 0.000 3.456 143 W HA -0.222 4.439 4.660 0.002 0.000 0.314 143 W C 0.738 177.275 176.519 0.030 0.000 1.192 143 W CA -0.343 57.019 57.345 0.028 0.000 0.654 143 W CB -2.247 27.225 29.460 0.021 0.000 2.251 143 W HN 0.918 nan 8.180 nan 0.000 1.360 144 A N 0.380 123.311 122.820 0.184 0.000 2.272 144 A HA 0.847 5.167 4.320 0.001 0.000 0.275 144 A C 0.481 178.151 177.584 0.143 0.000 1.096 144 A CA 0.545 52.659 52.037 0.128 0.000 0.822 144 A CB 0.575 19.612 19.000 0.061 0.000 1.088 144 A HN 0.095 nan 8.150 nan 0.000 0.495 145 T N 0.275 114.896 114.554 0.111 0.000 2.921 145 T HA 0.483 4.834 4.350 0.001 0.000 0.297 145 T C -1.112 173.635 174.700 0.079 0.000 1.013 145 T CA -0.315 61.863 62.100 0.131 0.000 0.990 145 T CB 1.400 70.352 68.868 0.140 0.000 1.023 145 T HN 0.458 nan 8.240 nan 0.000 0.447 146 V N 3.161 123.112 119.914 0.061 0.000 2.293 146 V HA 0.584 4.705 4.120 0.001 0.000 0.275 146 V C 1.052 177.165 176.094 0.031 0.000 1.021 146 V CA -0.651 61.660 62.300 0.017 0.000 0.815 146 V CB 0.969 32.775 31.823 -0.028 0.000 1.025 146 V HN 1.060 nan 8.190 nan 0.000 0.448 147 G N 3.048 111.875 108.800 0.046 0.000 2.651 147 G HA2 0.269 4.230 3.960 0.001 0.000 0.260 147 G HA3 0.269 4.230 3.960 0.001 0.000 0.260 147 G C 0.299 175.222 174.900 0.039 0.000 1.216 147 G CA -0.327 44.809 45.100 0.060 0.000 0.913 147 G HN 0.608 nan 8.290 nan 0.000 0.535 148 S N -1.332 114.401 115.700 0.056 0.000 2.593 148 S HA 0.059 4.529 4.470 0.001 0.000 0.300 148 S C 1.160 175.778 174.600 0.031 0.000 1.267 148 S CA 0.582 58.814 58.200 0.053 0.000 1.065 148 S CB -0.202 63.048 63.200 0.083 0.000 0.807 148 S HN 1.114 nan 8.310 nan 0.000 0.499 149 C N 1.136 120.451 119.300 0.024 0.000 4.570 149 C HA -0.222 4.239 4.460 0.001 0.000 0.280 149 C C 1.184 176.178 174.990 0.007 0.000 1.622 149 C CA -0.032 58.994 59.018 0.015 0.000 1.837 149 C CB -2.779 24.960 27.740 -0.001 0.000 1.869 149 C HN 1.096 nan 8.230 nan 0.000 0.686 150 A N 0.642 123.465 122.820 0.005 0.000 2.498 150 A HA 0.423 4.744 4.320 0.001 0.000 0.239 150 A C 0.395 177.980 177.584 0.001 0.000 1.068 150 A CA 0.778 52.804 52.037 -0.019 0.000 0.766 150 A CB 0.241 19.231 19.000 -0.016 0.000 1.003 150 A HN 0.536 nan 8.150 nan 0.000 0.497 151 Q N 1.871 121.630 119.800 -0.068 0.000 2.368 151 Q HA 0.406 4.747 4.340 0.001 0.000 0.263 151 Q C -0.914 175.064 176.000 -0.038 0.000 1.009 151 Q CA -0.245 55.530 55.803 -0.046 0.000 0.818 151 Q CB 1.446 30.035 28.738 -0.248 0.000 1.239 151 Q HN 0.580 nan 8.270 nan 0.000 0.464 152 I N 1.923 122.546 120.570 0.089 0.000 2.362 152 I HA 0.356 4.526 4.170 0.001 0.000 0.289 152 I C 1.081 177.286 176.117 0.146 0.000 0.994 152 I CA -0.424 60.916 61.300 0.067 0.000 1.158 152 I CB 0.887 38.909 38.000 0.038 0.000 1.315 152 I HN 0.510 nan 8.210 nan 0.000 0.451 153 G N 6.641 115.516 108.800 0.126 0.000 2.479 153 G HA2 0.182 4.143 3.960 0.001 0.000 0.275 153 G HA3 0.182 4.143 3.960 0.001 0.000 0.275 153 G C 0.046 175.033 174.900 0.145 0.000 1.421 153 G CA -0.533 44.671 45.100 0.175 0.000 1.059 153 G HN 0.571 nan 8.290 nan 0.000 0.535 154 K N 0.708 121.191 120.400 0.138 0.000 2.143 154 K HA 0.193 4.514 4.320 0.001 0.000 0.272 154 K C -0.337 176.315 176.600 0.086 0.000 1.001 154 K CA -0.495 55.857 56.287 0.110 0.000 0.915 154 K CB 0.740 33.307 32.500 0.112 0.000 1.047 154 K HN 0.464 nan 8.250 nan 0.000 0.458 155 N N 0.047 118.787 118.700 0.067 0.000 2.714 155 N HA -0.160 4.581 4.740 0.001 0.000 0.253 155 N C -1.058 174.498 175.510 0.077 0.000 1.024 155 N CA 0.455 53.543 53.050 0.063 0.000 0.726 155 N CB -1.287 37.242 38.487 0.070 0.000 0.908 155 N HN 0.193 nan 8.380 nan 0.000 0.542 156 V N 0.215 120.164 119.914 0.058 0.000 2.547 156 V HA 0.255 4.376 4.120 0.001 0.000 0.299 156 V C 0.455 176.587 176.094 0.062 0.000 1.040 156 V CA -0.611 61.729 62.300 0.067 0.000 0.913 156 V CB 1.919 33.766 31.823 0.041 0.000 0.992 156 V HN 0.389 nan 8.190 nan 0.000 0.449 157 H N 4.684 123.752 119.070 -0.004 0.000 2.595 157 H HA 0.564 5.120 4.556 -0.000 0.000 0.313 157 H C -0.928 174.283 175.328 -0.196 0.000 1.023 157 H CA -0.757 55.264 56.048 -0.045 0.000 1.218 157 H CB 0.918 30.728 29.762 0.081 0.000 1.403 157 H HN 0.519 nan 8.280 nan 0.000 0.477 158 L N 5.100 126.406 121.223 0.139 0.000 2.272 158 L HA 0.281 4.622 4.340 0.001 0.000 0.284 158 L C 0.304 177.264 176.870 0.150 0.000 1.045 158 L CA -0.524 54.339 54.840 0.038 0.000 0.842 158 L CB 1.173 43.224 42.059 -0.013 0.000 1.224 158 L HN 0.636 nan 8.230 nan 0.000 0.430 159 S N 1.385 117.077 115.700 -0.013 0.000 2.598 159 S HA 0.215 4.685 4.470 0.001 0.000 0.256 159 S C 0.765 175.381 174.600 0.026 0.000 1.350 159 S CA -0.333 57.857 58.200 -0.017 0.000 0.984 159 S CB 0.648 63.719 63.200 -0.214 0.000 0.930 159 S HN 0.724 nan 8.310 nan 0.000 0.577 160 G N -0.770 108.055 108.800 0.043 0.000 2.491 160 G HA2 0.408 4.369 3.960 0.001 0.000 0.238 160 G HA3 0.408 4.369 3.960 0.001 0.000 0.238 160 G C 1.084 176.034 174.900 0.083 0.000 1.277 160 G CA -0.098 45.036 45.100 0.057 0.000 0.851 160 G HN 1.538 nan 8.290 nan 0.000 0.573 161 G N -0.300 108.585 108.800 0.141 0.000 2.166 161 G HA2 -0.217 3.743 3.960 0.001 0.000 0.260 161 G HA3 -0.217 3.743 3.960 0.001 0.000 0.260 161 G C 0.401 175.360 174.900 0.099 0.000 0.986 161 G CA 0.390 45.581 45.100 0.152 0.000 0.683 161 G HN 1.147 nan 8.290 nan 0.000 0.527 162 V N 0.634 120.587 119.914 0.066 0.000 2.530 162 V HA 0.612 4.732 4.120 0.001 0.000 0.282 162 V C 1.099 177.224 176.094 0.052 0.000 1.048 162 V CA 0.474 62.794 62.300 0.034 0.000 0.997 162 V CB 1.530 33.343 31.823 -0.017 0.000 0.987 162 V HN 0.723 nan 8.190 nan 0.000 0.477 163 G N 5.463 114.296 108.800 0.054 0.000 2.417 163 G HA2 0.623 4.584 3.960 0.001 0.000 0.320 163 G HA3 0.623 4.584 3.960 0.001 0.000 0.320 163 G C -0.864 174.060 174.900 0.039 0.000 1.204 163 G CA -0.469 44.665 45.100 0.057 0.000 0.923 163 G HN 0.445 nan 8.290 nan 0.000 0.466 164 I N 2.771 123.360 120.570 0.033 0.000 2.330 164 I HA 0.278 4.448 4.170 0.001 0.000 0.286 164 I C 1.175 177.306 176.117 0.023 0.000 1.025 164 I CA -1.106 60.204 61.300 0.016 0.000 1.197 164 I CB 0.614 38.613 38.000 -0.001 0.000 1.358 164 I HN 0.508 nan 8.210 nan 0.000 0.467 165 G N 4.729 113.541 108.800 0.021 0.000 2.353 165 G HA2 0.345 4.306 3.960 0.001 0.000 0.239 165 G HA3 0.345 4.306 3.960 0.001 0.000 0.239 165 G C 0.488 175.399 174.900 0.019 0.000 1.295 165 G CA -0.247 44.867 45.100 0.024 0.000 0.884 165 G HN 0.758 nan 8.290 nan 0.000 0.537 166 G N -0.874 107.943 108.800 0.030 0.000 2.476 166 G HA2 0.483 4.444 3.960 0.001 0.000 0.269 166 G HA3 0.483 4.444 3.960 0.001 0.000 0.269 166 G C -0.750 174.167 174.900 0.028 0.000 1.195 166 G CA -0.357 44.763 45.100 0.033 0.000 0.843 166 G HN 0.884 nan 8.290 nan 0.000 0.545 167 V N 2.884 122.813 119.914 0.025 0.000 2.501 167 V HA 0.237 4.357 4.120 0.001 0.000 0.277 167 V C 0.459 176.569 176.094 0.026 0.000 1.004 167 V CA -0.360 61.953 62.300 0.022 0.000 0.862 167 V CB 0.868 32.694 31.823 0.006 0.000 1.035 167 V HN 0.742 nan 8.190 nan 0.000 0.448 168 L N 1.988 123.238 121.223 0.045 0.000 2.471 168 L HA 0.424 4.764 4.340 0.001 0.000 0.186 168 L C 0.963 177.860 176.870 0.045 0.000 1.191 168 L CA 0.481 55.352 54.840 0.052 0.000 0.835 168 L CB 0.384 42.504 42.059 0.101 0.000 1.092 168 L HN 0.541 nan 8.230 nan 0.000 0.495 169 E N 0.973 121.210 120.200 0.062 0.000 2.242 169 E HA 0.292 4.642 4.350 0.001 0.000 0.275 169 E C -2.235 174.391 176.600 0.044 0.000 1.002 169 E CA -1.973 54.462 56.400 0.059 0.000 0.841 169 E CB 0.746 30.495 29.700 0.082 0.000 1.109 169 E HN 0.100 nan 8.360 nan 0.000 0.394 170 P HA 0.083 nan 4.420 nan 0.000 0.274 170 P C 0.799 178.116 177.300 0.028 0.000 1.231 170 P CA -0.228 62.897 63.100 0.041 0.000 0.790 170 P CB 0.911 32.632 31.700 0.034 0.000 0.951 171 L N 0.386 121.624 121.223 0.026 0.000 2.081 171 L HA -0.249 4.092 4.340 0.001 0.000 0.212 171 L C 2.620 179.485 176.870 -0.009 0.000 1.080 171 L CA 1.732 56.567 54.840 -0.008 0.000 0.754 171 L CB -0.576 41.464 42.059 -0.031 0.000 0.893 171 L HN 0.548 nan 8.230 nan 0.000 0.433 172 Q N 0.137 119.941 119.800 0.005 0.000 2.079 172 Q HA -0.030 4.310 4.340 0.001 0.000 0.200 172 Q C 0.990 176.992 176.000 0.003 0.000 0.974 172 Q CA 0.927 56.733 55.803 0.005 0.000 0.840 172 Q CB 0.041 28.787 28.738 0.013 0.000 0.898 172 Q HN 0.510 nan 8.270 nan 0.000 0.430 173 A N 2.560 125.384 122.820 0.007 0.000 2.520 173 A HA 0.042 4.363 4.320 0.001 0.000 0.245 173 A C -0.090 177.492 177.584 -0.002 0.000 1.072 173 A CA -0.288 51.753 52.037 0.006 0.000 0.761 173 A CB -0.150 18.857 19.000 0.010 0.000 1.004 173 A HN 0.593 nan 8.150 nan 0.000 0.499 174 N N 3.399 122.097 118.700 -0.002 0.000 2.453 174 N HA 0.235 4.975 4.740 0.001 0.000 0.253 174 N C -2.708 172.782 175.510 -0.034 0.000 1.252 174 N CA -0.931 52.112 53.050 -0.012 0.000 0.917 174 N CB 0.232 38.718 38.487 -0.002 0.000 1.117 174 N HN 0.331 nan 8.380 nan 0.000 0.442 175 P HA 0.126 nan 4.420 nan 0.000 0.279 175 P C -0.339 176.898 177.300 -0.105 0.000 1.282 175 P CA -0.255 62.806 63.100 -0.064 0.000 0.788 175 P CB 0.037 31.699 31.700 -0.063 0.000 1.139 176 T N 0.998 115.498 114.554 -0.090 0.000 2.870 176 T HA 0.317 4.667 4.350 0.001 0.000 0.300 176 T C 0.303 174.890 174.700 -0.188 0.000 0.989 176 T CA 0.144 62.181 62.100 -0.106 0.000 1.139 176 T CB -0.316 68.518 68.868 -0.057 0.000 0.920 176 T HN 0.140 nan 8.240 nan 0.000 0.537 177 I N 4.389 124.806 120.570 -0.255 0.000 2.436 177 I HA 0.371 4.542 4.170 0.001 0.000 0.289 177 I C -0.641 175.316 176.117 -0.267 0.000 1.010 177 I CA -0.890 60.166 61.300 -0.406 0.000 1.098 177 I CB 1.749 39.278 38.000 -0.785 0.000 1.266 177 I HN 0.408 nan 8.210 nan 0.000 0.434 178 I N 5.521 125.972 120.570 -0.197 0.000 2.354 178 I HA 0.341 4.512 4.170 0.001 0.000 0.286 178 I C 0.645 176.738 176.117 -0.040 0.000 1.007 178 I CA -0.513 60.732 61.300 -0.093 0.000 1.167 178 I CB 0.993 38.963 38.000 -0.051 0.000 1.320 178 I HN 0.578 nan 8.210 nan 0.000 0.458 179 E N 3.616 123.821 120.200 0.008 0.000 2.391 179 E HA 0.088 4.438 4.350 0.001 0.000 0.255 179 E C -0.570 176.092 176.600 0.104 0.000 1.187 179 E CA -0.670 55.795 56.400 0.108 0.000 0.941 179 E CB 0.843 30.637 29.700 0.158 0.000 1.010 179 E HN 0.385 nan 8.360 nan 0.000 0.458 180 D N 1.776 122.255 120.400 0.132 0.000 2.478 180 D HA -0.069 4.572 4.640 0.001 0.000 0.234 180 D C 0.153 176.509 176.300 0.094 0.000 1.154 180 D CA 0.571 54.638 54.000 0.112 0.000 0.874 180 D CB 0.098 40.964 40.800 0.111 0.000 1.198 180 D HN 0.363 nan 8.370 nan 0.000 0.455 181 N N -0.473 118.282 118.700 0.092 0.000 2.708 181 N HA -0.204 4.537 4.740 0.001 0.000 0.249 181 N C -0.717 174.858 175.510 0.108 0.000 1.097 181 N CA 0.439 53.546 53.050 0.095 0.000 0.710 181 N CB -1.684 36.852 38.487 0.081 0.000 1.032 181 N HN 0.294 nan 8.380 nan 0.000 0.551 182 C N 0.568 119.930 119.300 0.104 0.000 2.405 182 C HA 0.606 5.067 4.460 0.001 0.000 0.365 182 C C 0.717 175.798 174.990 0.152 0.000 1.233 182 C CA -0.740 58.341 59.018 0.106 0.000 2.230 182 C CB 0.228 28.002 27.740 0.056 0.000 2.443 182 C HN 0.373 nan 8.230 nan 0.000 0.556 183 F N 4.864 124.829 119.950 0.026 0.000 2.449 183 F HA 0.673 5.200 4.527 0.000 0.000 0.342 183 F C -0.641 175.153 175.800 -0.010 0.000 1.127 183 F CA -0.772 57.240 58.000 0.019 0.000 0.975 183 F CB 0.427 39.420 39.000 -0.011 0.000 1.146 183 F HN 0.327 nan 8.300 nan 0.000 0.444 184 I N 6.162 126.199 120.570 -0.888 0.000 2.354 184 I HA 0.319 4.490 4.170 0.001 0.000 0.286 184 I C 0.785 176.381 176.117 -0.869 0.000 1.007 184 I CA -0.471 60.455 61.300 -0.624 0.000 1.167 184 I CB 0.713 38.538 38.000 -0.292 0.000 1.320 184 I HN 0.744 nan 8.210 nan 0.000 0.458 185 G N 4.361 112.850 108.800 -0.519 0.000 2.544 185 G HA2 0.411 4.372 3.960 0.001 0.000 0.242 185 G HA3 0.411 4.372 3.960 0.001 0.000 0.242 185 G C 0.370 175.174 174.900 -0.160 0.000 1.247 185 G CA -0.316 44.642 45.100 -0.236 0.000 0.840 185 G HN 0.833 nan 8.290 nan 0.000 0.578 186 A N 1.421 124.194 122.820 -0.078 0.000 2.586 186 A HA 0.349 4.669 4.320 0.001 0.000 0.231 186 A C 1.435 179.007 177.584 -0.019 0.000 1.055 186 A CA 0.581 52.600 52.037 -0.030 0.000 0.756 186 A CB 0.041 19.050 19.000 0.015 0.000 0.988 186 A HN 1.208 nan 8.150 nan 0.000 0.509 187 R N -0.425 120.084 120.500 0.014 0.000 3.989 187 R HA -0.135 4.205 4.340 0.001 0.000 0.377 187 R C 0.172 176.471 176.300 -0.002 0.000 1.158 187 R CA 1.142 57.271 56.100 0.049 0.000 1.035 187 R CB -3.002 27.349 30.300 0.085 0.000 1.557 187 R HN 0.663 nan 8.270 nan 0.000 0.551 188 S N 0.687 116.337 115.700 -0.084 0.000 2.632 188 S HA 0.423 4.894 4.470 0.001 0.000 0.271 188 S C 0.142 174.724 174.600 -0.030 0.000 1.260 188 S CA -0.574 57.516 58.200 -0.183 0.000 1.010 188 S CB 2.287 65.376 63.200 -0.184 0.000 0.965 188 S HN 0.250 nan 8.310 nan 0.000 0.534 189 E N 0.874 121.080 120.200 0.010 0.000 2.263 189 E HA 0.520 4.871 4.350 0.001 0.000 0.268 189 E C -1.892 174.755 176.600 0.078 0.000 0.884 189 E CA -0.551 55.920 56.400 0.118 0.000 0.766 189 E CB 1.279 31.143 29.700 0.274 0.000 1.196 189 E HN 0.278 nan 8.360 nan 0.000 0.416 190 V N 5.569 125.509 119.914 0.043 0.000 2.376 190 V HA 0.619 4.739 4.120 0.001 0.000 0.287 190 V C -0.125 175.985 176.094 0.027 0.000 1.015 190 V CA -0.614 61.702 62.300 0.027 0.000 0.834 190 V CB 0.846 32.666 31.823 -0.005 0.000 1.001 190 V HN 0.608 nan 8.190 nan 0.000 0.428 191 V N 0.770 120.706 119.914 0.037 0.000 3.105 191 V HA 0.723 4.844 4.120 0.001 0.000 0.311 191 V C 0.213 176.322 176.094 0.026 0.000 1.287 191 V CA -1.048 61.269 62.300 0.029 0.000 1.066 191 V CB 1.660 33.507 31.823 0.039 0.000 1.105 191 V HN 0.776 nan 8.190 nan 0.000 0.462 192 E N 0.391 120.603 120.200 0.022 0.000 2.586 192 E HA -0.174 4.176 4.350 0.001 0.000 0.259 192 E C 1.019 177.627 176.600 0.013 0.000 1.107 192 E CA 0.897 57.310 56.400 0.022 0.000 0.754 192 E CB -1.606 28.115 29.700 0.036 0.000 1.335 192 E HN 2.171 nan 8.360 nan 0.000 0.411 193 G N -1.445 107.352 108.800 -0.006 0.000 2.143 193 G HA2 -0.336 3.624 3.960 0.001 0.000 0.249 193 G HA3 -0.336 3.624 3.960 0.001 0.000 0.249 193 G C 0.402 175.289 174.900 -0.022 0.000 0.981 193 G CA 0.054 45.140 45.100 -0.023 0.000 0.665 193 G HN 0.378 nan 8.290 nan 0.000 0.528 194 V N 1.299 121.207 119.914 -0.010 0.000 2.843 194 V HA 0.385 4.506 4.120 0.001 0.000 0.305 194 V C 1.118 177.185 176.094 -0.046 0.000 1.065 194 V CA 0.188 62.487 62.300 -0.002 0.000 1.116 194 V CB 1.353 33.187 31.823 0.019 0.000 0.968 194 V HN 0.310 nan 8.190 nan 0.000 0.487 195 I N 4.404 124.951 120.570 -0.039 0.000 2.362 195 I HA 0.359 4.529 4.170 0.001 0.000 0.289 195 I C -0.561 175.530 176.117 -0.044 0.000 0.994 195 I CA -0.629 60.623 61.300 -0.079 0.000 1.158 195 I CB 1.764 39.726 38.000 -0.062 0.000 1.315 195 I HN 0.229 nan 8.210 nan 0.000 0.451 196 V N 6.455 126.335 119.914 -0.058 0.000 2.333 196 V HA 0.219 4.340 4.120 0.001 0.000 0.274 196 V C 0.334 176.427 176.094 -0.002 0.000 1.028 196 V CA -0.655 61.629 62.300 -0.027 0.000 0.851 196 V CB 1.085 32.890 31.823 -0.029 0.000 1.000 196 V HN 0.712 nan 8.190 nan 0.000 0.456 197 E N 2.771 122.983 120.200 0.020 0.000 2.392 197 E HA 0.171 4.522 4.350 0.001 0.000 0.259 197 E C 0.305 176.939 176.600 0.056 0.000 1.108 197 E CA -0.386 56.046 56.400 0.053 0.000 0.916 197 E CB 0.980 30.717 29.700 0.060 0.000 0.989 197 E HN 0.758 nan 8.360 nan 0.000 0.432 198 E N 0.588 120.836 120.200 0.080 0.000 2.760 198 E HA -0.171 4.180 4.350 0.001 0.000 0.268 198 E C 0.486 177.122 176.600 0.059 0.000 0.935 198 E CA 0.859 57.305 56.400 0.077 0.000 0.960 198 E CB -0.000 29.750 29.700 0.084 0.000 0.931 198 E HN 0.738 nan 8.360 nan 0.000 0.483 199 G N 3.252 112.091 108.800 0.064 0.000 2.225 199 G HA2 -0.288 3.673 3.960 0.001 0.000 0.267 199 G HA3 -0.288 3.673 3.960 0.001 0.000 0.267 199 G C -0.010 174.923 174.900 0.055 0.000 1.024 199 G CA 0.477 45.613 45.100 0.059 0.000 0.784 199 G HN 0.492 nan 8.290 nan 0.000 0.507 200 S N -1.389 114.345 115.700 0.057 0.000 2.610 200 S HA 0.632 5.103 4.470 0.001 0.000 0.273 200 S C 0.291 174.944 174.600 0.089 0.000 1.274 200 S CA -0.468 57.761 58.200 0.049 0.000 1.023 200 S CB 2.335 65.551 63.200 0.026 0.000 0.962 200 S HN 0.627 nan 8.310 nan 0.000 0.523 201 V N 3.952 123.919 119.914 0.087 0.000 2.376 201 V HA 0.399 4.519 4.120 0.001 0.000 0.287 201 V C -0.598 175.577 176.094 0.134 0.000 1.015 201 V CA -0.532 61.866 62.300 0.163 0.000 0.834 201 V CB 1.001 32.882 31.823 0.097 0.000 1.001 201 V HN 0.700 nan 8.190 nan 0.000 0.428 202 I N 4.321 124.984 120.570 0.156 0.000 2.354 202 I HA 0.398 4.568 4.170 0.001 0.000 0.292 202 I C 0.932 177.116 176.117 0.111 0.000 0.989 202 I CA 0.096 61.436 61.300 0.066 0.000 1.188 202 I CB 1.961 39.953 38.000 -0.014 0.000 1.342 202 I HN 0.737 nan 8.210 nan 0.000 0.457 203 S N 7.186 122.932 115.700 0.076 0.000 2.625 203 S HA 0.475 4.946 4.470 0.001 0.000 0.262 203 S C 0.315 174.928 174.600 0.022 0.000 1.223 203 S CA -0.702 57.553 58.200 0.093 0.000 0.993 203 S CB 0.778 64.010 63.200 0.053 0.000 1.051 203 S HN 0.518 nan 8.310 nan 0.000 0.562 204 M N 0.663 120.278 119.600 0.025 0.000 2.245 204 M HA 0.334 4.815 4.480 0.001 0.000 0.330 204 M C 1.484 177.741 176.300 -0.072 0.000 1.098 204 M CA 0.993 56.282 55.300 -0.018 0.000 1.172 204 M CB -0.262 32.347 32.600 0.016 0.000 1.467 204 M HN 1.180 nan 8.290 nan 0.000 0.454 205 G N 1.723 110.436 108.800 -0.146 0.000 2.225 205 G HA2 -0.181 3.779 3.960 0.001 0.000 0.267 205 G HA3 -0.181 3.779 3.960 0.001 0.000 0.267 205 G C -0.319 174.249 174.900 -0.553 0.000 1.024 205 G CA -0.160 44.773 45.100 -0.279 0.000 0.784 205 G HN 0.573 nan 8.290 nan 0.000 0.507 206 V N 0.599 120.206 119.914 -0.511 0.000 2.394 206 V HA 0.548 4.669 4.120 0.001 0.000 0.282 206 V C -0.219 175.539 176.094 -0.561 0.000 1.031 206 V CA -0.808 61.279 62.300 -0.355 0.000 0.881 206 V CB 0.962 32.715 31.823 -0.117 0.000 0.982 206 V HN 0.248 nan 8.190 nan 0.000 0.451 207 Y N 5.430 125.831 120.300 0.168 0.000 2.356 207 Y HA 0.624 5.173 4.550 -0.001 0.000 0.334 207 Y C -0.078 175.897 175.900 0.126 0.000 0.958 207 Y CA -0.895 57.240 58.100 0.058 0.000 1.196 207 Y CB 1.096 39.484 38.460 -0.121 0.000 1.137 207 Y HN 0.410 nan 8.280 nan 0.000 0.485 208 L N 4.080 125.412 121.223 0.182 0.000 2.316 208 L HA 0.808 5.149 4.340 0.001 0.000 0.280 208 L C 0.492 177.433 176.870 0.118 0.000 1.006 208 L CA -0.469 54.453 54.840 0.137 0.000 0.836 208 L CB 1.405 43.508 42.059 0.073 0.000 1.221 208 L HN 0.810 nan 8.230 nan 0.000 0.418 209 G N 0.765 109.644 108.800 0.131 0.000 2.816 209 G HA2 0.284 4.245 3.960 0.001 0.000 0.288 209 G HA3 0.284 4.245 3.960 0.001 0.000 0.288 209 G C 0.070 175.048 174.900 0.130 0.000 1.334 209 G CA -0.238 44.928 45.100 0.109 0.000 0.978 209 G HN 0.408 nan 8.290 nan 0.000 0.493 210 Q N -0.293 119.575 119.800 0.115 0.000 2.291 210 Q HA -0.098 4.243 4.340 0.001 0.000 0.206 210 Q C 2.386 178.512 176.000 0.210 0.000 0.976 210 Q CA 1.645 57.530 55.803 0.136 0.000 0.875 210 Q CB 0.022 28.809 28.738 0.081 0.000 0.927 210 Q HN 0.560 nan 8.270 nan 0.000 0.450 211 S N -1.215 114.605 115.700 0.201 0.000 2.556 211 S HA 0.105 4.576 4.470 0.001 0.000 0.216 211 S C 0.691 175.497 174.600 0.344 0.000 0.970 211 S CA -0.393 57.965 58.200 0.263 0.000 0.912 211 S CB 0.184 63.478 63.200 0.156 0.000 0.790 211 S HN 0.011 nan 8.310 nan 0.000 0.504 212 T N 3.778 118.489 114.554 0.262 0.000 2.814 212 T HA 0.266 4.617 4.350 0.001 0.000 0.297 212 T C 0.150 174.840 174.700 -0.017 0.000 0.956 212 T CA -0.322 61.887 62.100 0.181 0.000 1.123 212 T CB 0.507 69.485 68.868 0.184 0.000 0.902 212 T HN 0.291 nan 8.240 nan 0.000 0.528 213 R N 2.669 123.113 120.500 -0.092 0.000 2.401 213 R HA 0.302 4.643 4.340 0.001 0.000 0.299 213 R C -0.164 176.016 176.300 -0.199 0.000 1.064 213 R CA -0.076 55.813 56.100 -0.352 0.000 1.000 213 R CB 0.328 30.531 30.300 -0.162 0.000 0.973 213 R HN 0.602 nan 8.270 nan 0.000 0.438 214 I N 4.379 124.817 120.570 -0.220 0.000 2.388 214 I HA 0.097 4.268 4.170 0.001 0.000 0.281 214 I C -0.717 175.416 176.117 0.027 0.000 1.046 214 I CA -0.745 60.505 61.300 -0.083 0.000 1.187 214 I CB 0.488 38.426 38.000 -0.104 0.000 1.351 214 I HN 0.507 nan 8.210 nan 0.000 0.472 215 Y N 5.904 126.150 120.300 -0.089 0.000 2.365 215 Y HA 0.178 4.729 4.550 0.001 0.000 0.340 215 Y C 0.256 176.146 175.900 -0.017 0.000 1.016 215 Y CA -0.420 57.656 58.100 -0.040 0.000 1.196 215 Y CB 0.626 39.046 38.460 -0.066 0.000 1.167 215 Y HN 0.435 nan 8.280 nan 0.000 0.509 216 D N 6.448 126.558 120.400 -0.483 0.000 2.441 216 D HA 0.084 4.724 4.640 0.001 0.000 0.221 216 D C 1.164 177.006 176.300 -0.764 0.000 1.156 216 D CA -0.346 53.406 54.000 -0.413 0.000 0.896 216 D CB 0.496 41.226 40.800 -0.117 0.000 1.028 216 D HN 0.847 nan 8.370 nan 0.000 0.509 217 R N 2.844 123.000 120.500 -0.574 0.000 2.159 217 R HA -0.154 4.187 4.340 0.001 0.000 0.237 217 R C 1.452 177.624 176.300 -0.213 0.000 1.131 217 R CA 1.228 57.109 56.100 -0.365 0.000 0.982 217 R CB -0.041 30.248 30.300 -0.017 0.000 0.868 217 R HN 0.401 nan 8.270 nan 0.000 0.453 218 E N 0.599 120.691 120.200 -0.180 0.000 2.008 218 E HA -0.153 4.197 4.350 0.001 0.000 0.191 218 E C 1.869 178.409 176.600 -0.100 0.000 0.986 218 E CA 1.934 58.273 56.400 -0.102 0.000 0.807 218 E CB 0.042 29.698 29.700 -0.073 0.000 0.766 218 E HN 0.560 nan 8.360 nan 0.000 0.450 219 T N -3.140 111.342 114.554 -0.120 0.000 2.985 219 T HA 0.113 4.464 4.350 0.001 0.000 0.266 219 T C 1.496 176.129 174.700 -0.111 0.000 1.076 219 T CA 1.014 63.060 62.100 -0.090 0.000 1.135 219 T CB 0.227 69.057 68.868 -0.063 0.000 0.890 219 T HN 0.405 nan 8.240 nan 0.000 0.480 220 G N 0.977 109.632 108.800 -0.242 0.000 2.141 220 G HA2 -0.211 3.749 3.960 0.001 0.000 0.242 220 G HA3 -0.211 3.749 3.960 0.001 0.000 0.242 220 G C -0.252 174.597 174.900 -0.085 0.000 0.982 220 G CA 0.130 45.120 45.100 -0.182 0.000 0.662 220 G HN 0.681 nan 8.290 nan 0.000 0.527 221 E N -0.274 119.833 120.200 -0.154 0.000 2.313 221 E HA 0.586 4.936 4.350 0.001 0.000 0.272 221 E C 0.467 177.057 176.600 -0.017 0.000 1.038 221 E CA -0.489 55.862 56.400 -0.082 0.000 0.863 221 E CB 1.112 30.720 29.700 -0.155 0.000 1.060 221 E HN 0.308 nan 8.360 nan 0.000 0.402 222 I N 3.188 123.770 120.570 0.020 0.000 2.378 222 I HA 0.257 4.427 4.170 0.001 0.000 0.291 222 I C 0.073 176.181 176.117 -0.015 0.000 0.992 222 I CA -0.519 60.816 61.300 0.059 0.000 1.154 222 I CB 0.848 38.890 38.000 0.069 0.000 1.315 222 I HN 0.438 nan 8.210 nan 0.000 0.448 223 H N 5.405 124.396 119.070 -0.132 0.000 2.651 223 H HA 0.549 5.105 4.556 0.001 0.000 0.353 223 H C -1.451 173.747 175.328 -0.218 0.000 1.178 223 H CA -0.685 55.324 56.048 -0.066 0.000 1.224 223 H CB 2.451 32.194 29.762 -0.031 0.000 1.702 223 H HN 0.392 nan 8.280 nan 0.000 0.550 224 Y N -1.614 118.787 120.300 0.169 0.000 2.524 224 Y HA 0.343 4.893 4.550 0.001 0.000 0.347 224 Y C 1.023 176.978 175.900 0.092 0.000 1.005 224 Y CA 0.111 58.278 58.100 0.110 0.000 1.025 224 Y CB 2.215 40.722 38.460 0.079 0.000 1.275 224 Y HN 1.007 nan 8.280 nan 0.000 0.460 225 G N 1.695 110.635 108.800 0.233 0.000 2.220 225 G HA2 -0.308 3.652 3.960 0.001 0.000 0.269 225 G HA3 -0.308 3.652 3.960 0.001 0.000 0.269 225 G C 0.118 175.073 174.900 0.091 0.000 0.977 225 G CA 0.792 45.978 45.100 0.143 0.000 0.634 225 G HN 0.712 nan 8.290 nan 0.000 0.539 226 R N -0.990 119.563 120.500 0.089 0.000 2.604 226 R HA 0.542 4.883 4.340 0.001 0.000 0.270 226 R C -1.685 174.617 176.300 0.004 0.000 1.052 226 R CA -0.609 55.521 56.100 0.051 0.000 0.902 226 R CB 1.623 31.969 30.300 0.077 0.000 1.233 226 R HN 0.246 nan 8.270 nan 0.000 0.455 227 V N 5.197 125.098 119.914 -0.022 0.000 2.313 227 V HA 0.371 4.491 4.120 0.001 0.000 0.278 227 V C -2.103 173.962 176.094 -0.048 0.000 1.017 227 V CA -2.041 60.219 62.300 -0.068 0.000 0.823 227 V CB 1.310 33.103 31.823 -0.050 0.000 1.010 227 V HN 0.719 nan 8.190 nan 0.000 0.443 228 P HA 0.105 nan 4.420 nan 0.000 0.266 228 P C 0.033 177.323 177.300 -0.017 0.000 1.195 228 P CA 0.128 63.209 63.100 -0.033 0.000 0.768 228 P CB 0.540 32.211 31.700 -0.049 0.000 0.838 229 A N 3.054 125.882 122.820 0.014 0.000 2.561 229 A HA 0.361 4.682 4.320 0.001 0.000 0.234 229 A C 1.595 179.185 177.584 0.010 0.000 1.055 229 A CA 0.792 52.842 52.037 0.022 0.000 0.756 229 A CB -1.426 17.597 19.000 0.038 0.000 0.986 229 A HN 0.922 nan 8.150 nan 0.000 0.505 230 G N 1.605 110.414 108.800 0.014 0.000 2.155 230 G HA2 -0.217 3.744 3.960 0.001 0.000 0.257 230 G HA3 -0.217 3.744 3.960 0.001 0.000 0.257 230 G C 0.457 175.354 174.900 -0.005 0.000 0.983 230 G CA 0.518 45.623 45.100 0.008 0.000 0.676 230 G HN 1.228 nan 8.290 nan 0.000 0.528 231 S N -0.915 114.776 115.700 -0.015 0.000 2.580 231 S HA 0.522 4.992 4.470 0.001 0.000 0.274 231 S C 0.395 174.984 174.600 -0.019 0.000 1.329 231 S CA -0.279 57.901 58.200 -0.034 0.000 1.036 231 S CB 2.219 65.378 63.200 -0.069 0.000 0.919 231 S HN 0.636 nan 8.310 nan 0.000 0.515 232 V N 3.881 123.779 119.914 -0.026 0.000 2.334 232 V HA 0.355 4.476 4.120 0.001 0.000 0.281 232 V C -0.407 175.673 176.094 -0.022 0.000 1.016 232 V CA -0.546 61.746 62.300 -0.014 0.000 0.832 232 V CB 1.203 33.016 31.823 -0.016 0.000 0.999 232 V HN 0.662 nan 8.190 nan 0.000 0.439 233 V N 6.221 126.128 119.914 -0.012 0.000 2.459 233 V HA 0.733 4.854 4.120 0.001 0.000 0.295 233 V C -0.067 176.019 176.094 -0.014 0.000 1.029 233 V CA -0.523 61.763 62.300 -0.023 0.000 0.874 233 V CB 1.880 33.685 31.823 -0.030 0.000 0.985 233 V HN 0.732 nan 8.190 nan 0.000 0.438 234 V N 1.566 121.466 119.914 -0.024 0.000 3.102 234 V HA 0.761 4.881 4.120 0.001 0.000 0.312 234 V C -0.131 175.934 176.094 -0.047 0.000 1.135 234 V CA -0.579 61.708 62.300 -0.022 0.000 1.022 234 V CB 2.241 34.057 31.823 -0.012 0.000 1.056 234 V HN 0.683 nan 8.190 nan 0.000 0.436 235 S N 0.781 116.460 115.700 -0.034 0.000 2.580 235 S HA 0.855 5.325 4.470 0.001 0.000 0.274 235 S C 0.347 174.880 174.600 -0.111 0.000 1.329 235 S CA 0.424 58.575 58.200 -0.081 0.000 1.036 235 S CB 1.036 64.293 63.200 0.095 0.000 0.919 235 S HN 1.613 nan 8.310 nan 0.000 0.515 236 G N 1.685 110.340 108.800 -0.242 0.000 2.650 236 G HA2 0.513 4.474 3.960 0.001 0.000 0.310 236 G HA3 0.513 4.474 3.960 0.001 0.000 0.310 236 G C -1.720 173.051 174.900 -0.214 0.000 1.270 236 G CA -0.691 44.313 45.100 -0.159 0.000 0.810 236 G HN 0.611 nan 8.290 nan 0.000 0.493 237 N N -1.093 117.519 118.700 -0.147 0.000 2.494 237 N HA 0.537 5.277 4.740 0.001 0.000 0.270 237 N C -1.671 173.744 175.510 -0.158 0.000 1.285 237 N CA -0.603 52.373 53.050 -0.123 0.000 0.812 237 N CB 2.765 41.229 38.487 -0.038 0.000 1.557 237 N HN 0.251 nan 8.380 nan 0.000 0.487 238 L N 2.253 123.386 121.223 -0.151 0.000 2.356 238 L HA 0.507 4.847 4.340 0.001 0.000 0.277 238 L C -2.289 174.481 176.870 -0.167 0.000 0.996 238 L CA -1.747 52.973 54.840 -0.200 0.000 0.822 238 L CB 2.128 44.049 42.059 -0.229 0.000 1.256 238 L HN 0.298 nan 8.230 nan 0.000 0.413 239 P HA 0.113 nan 4.420 nan 0.000 0.274 239 P C -0.467 176.656 177.300 -0.295 0.000 1.237 239 P CA -0.414 62.552 63.100 -0.224 0.000 0.793 239 P CB 1.013 32.608 31.700 -0.175 0.000 0.977 240 S N -0.346 115.060 115.700 -0.491 0.000 2.632 240 S HA 0.411 4.881 4.470 0.001 0.000 0.267 240 S C 1.708 176.149 174.600 -0.265 0.000 1.276 240 S CA 0.116 58.003 58.200 -0.521 0.000 0.998 240 S CB 0.225 62.810 63.200 -1.026 0.000 0.953 240 S HN 0.540 nan 8.310 nan 0.000 0.547 241 K N 1.123 121.427 120.400 -0.161 0.000 2.034 241 K HA -0.215 4.106 4.320 0.001 0.000 0.214 241 K C 1.420 177.973 176.600 -0.078 0.000 1.051 241 K CA 2.382 58.616 56.287 -0.088 0.000 0.931 241 K CB -2.095 30.379 32.500 -0.043 0.000 0.715 241 K HN 1.005 nan 8.250 nan 0.000 0.446 242 D N -2.477 117.880 120.400 -0.071 0.000 2.363 242 D HA 0.198 4.839 4.640 0.001 0.000 0.226 242 D C 1.197 177.459 176.300 -0.064 0.000 1.020 242 D CA 0.779 54.753 54.000 -0.043 0.000 0.892 242 D CB -0.319 40.478 40.800 -0.004 0.000 0.900 242 D HN 0.740 nan 8.370 nan 0.000 0.531 243 G N 0.383 109.106 108.800 -0.128 0.000 2.180 243 G HA2 -0.391 3.569 3.960 0.001 0.000 0.263 243 G HA3 -0.391 3.569 3.960 0.001 0.000 0.263 243 G C 1.180 176.029 174.900 -0.086 0.000 0.989 243 G CA 0.991 46.014 45.100 -0.129 0.000 0.692 243 G HN 0.704 nan 8.290 nan 0.000 0.526 244 S N -1.074 114.595 115.700 -0.051 0.000 2.515 244 S HA 0.401 4.871 4.470 0.001 0.000 0.231 244 S C 0.622 175.324 174.600 0.170 0.000 0.987 244 S CA 1.296 59.539 58.200 0.071 0.000 0.936 244 S CB -0.258 63.029 63.200 0.144 0.000 0.766 244 S HN 2.059 nan 8.310 nan 0.000 0.528 245 Y N -0.987 119.312 120.300 -0.001 0.000 2.741 245 Y HA 0.674 5.224 4.550 0.001 0.000 0.339 245 Y C -1.063 174.836 175.900 -0.002 0.000 1.226 245 Y CA -0.939 57.162 58.100 0.002 0.000 1.072 245 Y CB 0.570 39.033 38.460 0.006 0.000 1.331 245 Y HN 0.167 nan 8.280 nan 0.000 0.453 246 S N 1.599 117.345 115.700 0.076 0.000 2.588 246 S HA 0.874 5.345 4.470 0.001 0.000 0.275 246 S C -1.924 172.773 174.600 0.162 0.000 1.130 246 S CA -0.878 57.313 58.200 -0.015 0.000 0.855 246 S CB 1.924 65.097 63.200 -0.047 0.000 1.116 246 S HN 0.902 nan 8.310 nan 0.000 0.472 247 L N 2.004 123.286 121.223 0.100 0.000 2.354 247 L HA 0.540 4.880 4.340 0.001 0.000 0.269 247 L C -0.538 176.405 176.870 0.121 0.000 1.005 247 L CA -1.179 53.756 54.840 0.159 0.000 0.819 247 L CB 1.517 43.685 42.059 0.182 0.000 1.311 247 L HN 0.881 nan 8.230 nan 0.000 0.423 248 Y N 2.335 122.672 120.300 0.062 0.000 2.788 248 Y HA 0.197 4.749 4.550 0.002 0.000 0.341 248 Y C 0.205 176.133 175.900 0.048 0.000 1.258 248 Y CA 0.126 58.262 58.100 0.060 0.000 1.503 248 Y CB 0.624 39.134 38.460 0.084 0.000 1.325 248 Y HN 0.793 nan 8.280 nan 0.000 0.614 249 C N 3.459 122.257 119.300 -0.837 0.000 3.292 249 C HA 0.858 5.318 4.460 0.001 0.000 0.338 249 C C -0.921 173.649 174.990 -0.700 0.000 1.323 249 C CA -0.717 57.975 59.018 -0.543 0.000 1.232 249 C CB 0.485 28.090 27.740 -0.224 0.000 1.517 249 C HN 1.259 nan 8.230 nan 0.000 0.470 250 A N 1.231 123.862 122.820 -0.315 0.000 2.312 250 A HA 0.834 5.155 4.320 0.001 0.000 0.326 250 A C -0.605 176.924 177.584 -0.091 0.000 1.172 250 A CA -0.473 51.450 52.037 -0.191 0.000 0.821 250 A CB 0.887 19.848 19.000 -0.066 0.000 1.166 250 A HN 1.727 nan 8.150 nan 0.000 0.493 251 V N 3.168 123.046 119.914 -0.059 0.000 2.540 251 V HA 0.327 4.448 4.120 0.001 0.000 0.302 251 V C -0.269 175.808 176.094 -0.029 0.000 1.035 251 V CA -0.259 62.048 62.300 0.012 0.000 0.873 251 V CB 1.558 33.413 31.823 0.052 0.000 0.992 251 V HN 0.752 nan 8.190 nan 0.000 0.428 252 I N 4.935 125.468 120.570 -0.061 0.000 2.308 252 I HA 0.113 4.284 4.170 0.001 0.000 0.293 252 I C 1.230 177.308 176.117 -0.064 0.000 1.078 252 I CA -0.026 61.223 61.300 -0.085 0.000 1.292 252 I CB 1.470 39.387 38.000 -0.138 0.000 1.423 252 I HN 0.674 nan 8.210 nan 0.000 0.493 253 V N 2.361 122.250 119.914 -0.041 0.000 2.725 253 V HA 0.258 4.379 4.120 0.001 0.000 0.247 253 V C 0.833 176.908 176.094 -0.033 0.000 1.058 253 V CA 1.138 63.421 62.300 -0.028 0.000 1.080 253 V CB -1.087 30.726 31.823 -0.016 0.000 0.713 253 V HN 0.650 nan 8.190 nan 0.000 0.465 254 K N -0.031 120.348 120.400 -0.036 0.000 2.551 254 K HA 0.762 5.082 4.320 0.001 0.000 0.269 254 K C -1.008 175.572 176.600 -0.033 0.000 0.949 254 K CA -0.835 55.433 56.287 -0.032 0.000 0.849 254 K CB 1.414 33.899 32.500 -0.025 0.000 1.411 254 K HN 0.408 nan 8.250 nan 0.000 0.432 255 K N 1.278 121.661 120.400 -0.029 0.000 2.358 255 K HA 0.643 4.963 4.320 0.001 0.000 0.260 255 K C -0.419 176.171 176.600 -0.016 0.000 0.956 255 K CA -0.863 55.410 56.287 -0.024 0.000 0.834 255 K CB 1.926 34.411 32.500 -0.024 0.000 1.102 255 K HN 0.387 nan 8.250 nan 0.000 0.431 256 V N 0.000 119.907 119.914 -0.011 0.000 2.409 256 V HA 0.000 4.121 4.120 0.001 0.000 0.244 256 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 256 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 256 V HN 0.000 nan 8.190 nan 0.000 0.556