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 3imc_1_A DATA FIRST_RESID 4 DATA SEQUENCE PAFHPGELNV YSAPGDVADV SRALRLTGRR VMLVPTMGAL HEGHLALVRA DATA SEQUENCE AKRVPGSVVV VSIFVNPMQF GAGGDLDAYP RTPDDDLAQL RAEGVEIAFT DATA SEQUENCE PTTAAMYPDG LRTTVQPGPL AAELEGGPRP THFAGVLTVV LKLLQIVRPD DATA SEQUENCE RVFFGEKDYQ QLVLIRQLVA DFNLDVAVVG VPTVREADGL AMSSRNRYLD DATA SEQUENCE PAQRAAAVAL SAALTAAAHA ATAGAQAALD AARAVLDAAP GVAVDYLELR DATA SEQUENCE DIGLGPMPLN GSGRLLVAAR LGTTRLLDNI AIEIGTF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.333 177.300 0.056 0.000 1.155 4 P CA 0.000 63.119 63.100 0.032 0.000 0.800 4 P CB 0.000 31.689 31.700 -0.018 0.000 0.726 5 A N 1.393 124.259 122.820 0.077 0.000 2.371 5 A HA 0.621 4.915 4.320 -0.042 0.000 0.257 5 A C -0.855 176.751 177.584 0.035 0.000 1.089 5 A CA -0.218 51.803 52.037 -0.026 0.000 0.794 5 A CB 0.173 19.076 19.000 -0.162 0.000 1.029 5 A HN 0.521 nan 8.150 nan 0.000 0.488 6 F N 3.361 123.187 119.950 -0.206 0.000 2.496 6 F HA 0.409 4.910 4.527 -0.042 0.000 0.341 6 F C -0.544 175.122 175.800 -0.222 0.000 1.134 6 F CA -0.581 57.349 58.000 -0.117 0.000 0.968 6 F CB 1.171 40.177 39.000 0.008 0.000 1.205 6 F HN 0.615 nan 8.300 nan 0.000 0.436 7 H N 7.040 125.782 119.070 -0.548 0.000 2.690 7 H HA 0.296 4.826 4.556 -0.043 0.000 0.289 7 H C -2.437 172.411 175.328 -0.800 0.000 1.089 7 H CA -1.932 53.824 56.048 -0.487 0.000 1.299 7 H CB 0.761 30.365 29.762 -0.263 0.000 1.405 7 H HN 0.403 nan 8.280 nan 0.000 0.463 8 P HA 0.048 nan 4.420 nan 0.000 0.271 8 P C 0.943 178.142 177.300 -0.168 0.000 1.218 8 P CA 0.275 63.156 63.100 -0.365 0.000 0.780 8 P CB 0.986 32.676 31.700 -0.017 0.000 0.901 9 G N 0.898 109.644 108.800 -0.091 0.000 2.155 9 G HA2 -0.220 3.714 3.960 -0.042 0.000 0.257 9 G HA3 -0.220 3.714 3.960 -0.042 0.000 0.257 9 G C -0.042 174.819 174.900 -0.064 0.000 0.983 9 G CA 0.695 45.768 45.100 -0.046 0.000 0.676 9 G HN 0.863 nan 8.290 nan 0.000 0.528 10 E N -1.428 118.709 120.200 -0.105 0.000 2.446 10 E HA 0.700 5.024 4.350 -0.042 0.000 0.276 10 E C -0.857 175.694 176.600 -0.082 0.000 0.969 10 E CA -1.455 54.895 56.400 -0.084 0.000 0.800 10 E CB 1.213 30.859 29.700 -0.090 0.000 1.341 10 E HN 0.442 nan 8.360 nan 0.000 0.460 11 L N 2.070 123.258 121.223 -0.058 0.000 2.315 11 L HA 0.298 4.612 4.340 -0.042 0.000 0.283 11 L C -0.912 175.909 176.870 -0.080 0.000 1.089 11 L CA 0.009 54.822 54.840 -0.045 0.000 0.833 11 L CB 0.119 42.158 42.059 -0.033 0.000 1.170 11 L HN 0.425 nan 8.230 nan 0.000 0.442 12 N N 4.728 123.369 118.700 -0.097 0.000 2.425 12 N HA 0.310 5.024 4.740 -0.042 0.000 0.268 12 N C -1.208 174.070 175.510 -0.387 0.000 0.991 12 N CA -0.454 52.446 53.050 -0.250 0.000 0.931 12 N CB 2.130 40.499 38.487 -0.196 0.000 1.130 12 N HN 0.326 nan 8.380 nan 0.000 0.493 13 V N 3.655 123.313 119.914 -0.426 0.000 2.370 13 V HA 0.359 4.453 4.120 -0.042 0.000 0.283 13 V C -0.934 174.914 176.094 -0.410 0.000 1.023 13 V CA -0.551 61.575 62.300 -0.290 0.000 0.857 13 V CB 0.052 31.808 31.823 -0.111 0.000 0.985 13 V HN 0.476 nan 8.190 nan 0.000 0.443 14 Y N 2.015 122.403 120.300 0.146 0.000 2.409 14 Y HA 0.455 4.979 4.550 -0.044 0.000 0.343 14 Y C 1.127 177.173 175.900 0.245 0.000 0.973 14 Y CA -0.672 57.526 58.100 0.163 0.000 1.064 14 Y CB 2.391 40.931 38.460 0.133 0.000 1.207 14 Y HN 0.529 nan 8.280 nan 0.000 0.452 15 S N 1.016 116.909 115.700 0.321 0.000 2.502 15 S HA 0.242 4.687 4.470 -0.042 0.000 0.228 15 S C 0.747 175.515 174.600 0.281 0.000 1.061 15 S CA 0.167 58.499 58.200 0.221 0.000 0.935 15 S CB 0.198 63.461 63.200 0.106 0.000 0.809 15 S HN 0.685 nan 8.310 nan 0.000 0.510 16 A N 2.804 125.770 122.820 0.244 0.000 2.404 16 A HA 0.446 4.741 4.320 -0.042 0.000 0.273 16 A C -1.602 176.090 177.584 0.179 0.000 1.144 16 A CA -1.304 50.833 52.037 0.167 0.000 0.806 16 A CB 0.058 19.110 19.000 0.087 0.000 1.080 16 A HN 0.098 nan 8.150 nan 0.000 0.509 17 P HA -0.186 nan 4.420 nan 0.000 0.216 17 P C 1.761 178.968 177.300 -0.154 0.000 1.153 17 P CA 2.049 65.161 63.100 0.020 0.000 0.858 17 P CB 0.160 31.896 31.700 0.060 0.000 0.789 18 G N -0.384 108.363 108.800 -0.088 0.000 2.442 18 G HA2 -0.264 3.671 3.960 -0.042 0.000 0.219 18 G HA3 -0.264 3.671 3.960 -0.042 0.000 0.219 18 G C 1.227 176.023 174.900 -0.173 0.000 1.141 18 G CA 1.021 46.051 45.100 -0.117 0.000 0.763 18 G HN 0.187 nan 8.290 nan 0.000 0.554 19 D N -0.133 120.168 120.400 -0.165 0.000 2.084 19 D HA -0.093 4.522 4.640 -0.042 0.000 0.194 19 D C 2.590 178.575 176.300 -0.525 0.000 0.990 19 D CA 0.850 54.685 54.000 -0.276 0.000 0.826 19 D CB -0.716 40.000 40.800 -0.140 0.000 0.971 19 D HN 0.124 nan 8.370 nan 0.000 0.453 20 V N 0.663 120.267 119.914 -0.517 0.000 2.515 20 V HA -0.169 3.925 4.120 -0.042 0.000 0.250 20 V C 2.157 177.969 176.094 -0.471 0.000 1.058 20 V CA 1.908 63.849 62.300 -0.599 0.000 1.064 20 V CB -0.439 30.964 31.823 -0.700 0.000 0.675 20 V HN 0.190 nan 8.190 nan 0.000 0.461 21 A N -0.452 122.128 122.820 -0.401 0.000 1.902 21 A HA -0.232 4.062 4.320 -0.042 0.000 0.217 21 A C 1.952 179.389 177.584 -0.244 0.000 1.181 21 A CA 2.072 53.938 52.037 -0.286 0.000 0.623 21 A CB -0.674 18.192 19.000 -0.224 0.000 0.818 21 A HN 0.593 nan 8.150 nan 0.000 0.443 22 D N -0.410 119.839 120.400 -0.252 0.000 2.097 22 D HA -0.081 4.533 4.640 -0.042 0.000 0.197 22 D C 2.098 178.254 176.300 -0.239 0.000 0.984 22 D CA 1.396 55.269 54.000 -0.212 0.000 0.826 22 D CB -0.419 40.267 40.800 -0.191 0.000 0.973 22 D HN 0.201 nan 8.370 nan 0.000 0.460 23 V N 0.523 120.238 119.914 -0.331 0.000 2.358 23 V HA -0.207 3.887 4.120 -0.042 0.000 0.246 23 V C 2.563 178.468 176.094 -0.315 0.000 1.047 23 V CA 1.805 63.897 62.300 -0.347 0.000 1.035 23 V CB -0.591 30.952 31.823 -0.467 0.000 0.658 23 V HN 0.191 nan 8.190 nan 0.000 0.452 24 S N -0.256 115.273 115.700 -0.285 0.000 2.359 24 S HA -0.284 4.160 4.470 -0.042 0.000 0.224 24 S C 2.249 176.740 174.600 -0.181 0.000 1.035 24 S CA 2.093 60.160 58.200 -0.222 0.000 1.018 24 S CB -0.365 62.718 63.200 -0.194 0.000 0.876 24 S HN 0.536 nan 8.310 nan 0.000 0.448 25 R N 0.500 120.899 120.500 -0.168 0.000 2.094 25 R HA -0.121 4.194 4.340 -0.042 0.000 0.239 25 R C 2.419 178.644 176.300 -0.126 0.000 1.137 25 R CA 1.644 57.666 56.100 -0.130 0.000 0.943 25 R CB -0.825 29.403 30.300 -0.120 0.000 0.850 25 R HN 0.486 nan 8.270 nan 0.000 0.433 26 A N 0.989 123.720 122.820 -0.147 0.000 1.902 26 A HA -0.141 4.153 4.320 -0.042 0.000 0.217 26 A C 2.258 179.757 177.584 -0.143 0.000 1.181 26 A CA 1.303 53.260 52.037 -0.133 0.000 0.623 26 A CB -0.559 18.358 19.000 -0.139 0.000 0.818 26 A HN 0.363 nan 8.150 nan 0.000 0.443 27 L N -1.254 119.849 121.223 -0.199 0.000 2.017 27 L HA -0.184 4.130 4.340 -0.042 0.000 0.208 27 L C 2.801 179.597 176.870 -0.124 0.000 1.073 27 L CA 1.814 56.533 54.840 -0.201 0.000 0.745 27 L CB -0.419 41.468 42.059 -0.287 0.000 0.894 27 L HN 0.442 nan 8.230 nan 0.000 0.432 28 R N 0.344 120.777 120.500 -0.112 0.000 2.105 28 R HA -0.161 4.153 4.340 -0.042 0.000 0.239 28 R C 2.209 178.472 176.300 -0.060 0.000 1.135 28 R CA 1.311 57.366 56.100 -0.076 0.000 0.967 28 R CB -0.167 30.089 30.300 -0.072 0.000 0.861 28 R HN 0.327 nan 8.270 nan 0.000 0.442 29 L N 0.200 121.383 121.223 -0.067 0.000 2.376 29 L HA -0.049 4.265 4.340 -0.042 0.000 0.219 29 L C 1.752 178.596 176.870 -0.043 0.000 1.133 29 L CA 1.370 56.179 54.840 -0.051 0.000 0.816 29 L CB -0.166 41.861 42.059 -0.054 0.000 0.933 29 L HN 0.411 nan 8.230 nan 0.000 0.449 30 T N -4.674 109.851 114.554 -0.048 0.000 3.122 30 T HA 0.315 4.639 4.350 -0.042 0.000 0.250 30 T C 1.311 175.996 174.700 -0.025 0.000 1.067 30 T CA 0.445 62.524 62.100 -0.034 0.000 0.966 30 T CB 0.818 69.665 68.868 -0.034 0.000 1.002 30 T HN 0.407 nan 8.240 nan 0.000 0.542 31 G N 1.529 110.312 108.800 -0.028 0.000 2.218 31 G HA2 -0.199 3.735 3.960 -0.042 0.000 0.216 31 G HA3 -0.199 3.735 3.960 -0.042 0.000 0.216 31 G C 0.213 175.103 174.900 -0.017 0.000 0.994 31 G CA -0.531 44.558 45.100 -0.018 0.000 0.637 31 G HN 0.620 nan 8.290 nan 0.000 0.505 32 R N 0.514 120.998 120.500 -0.027 0.000 2.594 32 R HA 0.512 4.827 4.340 -0.042 0.000 0.272 32 R C 0.251 176.538 176.300 -0.023 0.000 1.074 32 R CA -0.193 55.893 56.100 -0.024 0.000 1.105 32 R CB 0.543 30.819 30.300 -0.039 0.000 1.008 32 R HN 0.192 nan 8.270 nan 0.000 0.472 33 R N 1.439 121.936 120.500 -0.005 0.000 2.255 33 R HA 0.247 4.561 4.340 -0.042 0.000 0.326 33 R C -0.684 175.622 176.300 0.011 0.000 0.986 33 R CA -0.565 55.538 56.100 0.006 0.000 0.847 33 R CB 1.575 31.889 30.300 0.025 0.000 1.111 33 R HN 0.277 nan 8.270 nan 0.000 0.452 34 V N 5.448 125.364 119.914 0.003 0.000 2.461 34 V HA 0.231 4.326 4.120 -0.042 0.000 0.275 34 V C 0.299 176.426 176.094 0.056 0.000 1.047 34 V CA -0.129 62.175 62.300 0.005 0.000 0.955 34 V CB 1.234 33.040 31.823 -0.028 0.000 0.988 34 V HN 0.627 nan 8.190 nan 0.000 0.471 35 M N 6.045 125.691 119.600 0.077 0.000 2.294 35 M HA 0.518 4.973 4.480 -0.042 0.000 0.335 35 M C -0.875 175.502 176.300 0.127 0.000 1.079 35 M CA -0.814 54.586 55.300 0.167 0.000 0.982 35 M CB 1.475 34.150 32.600 0.124 0.000 1.651 35 M HN 0.489 nan 8.290 nan 0.000 0.437 36 L N 4.261 125.596 121.223 0.186 0.000 2.333 36 L HA 0.629 4.943 4.340 -0.042 0.000 0.280 36 L C -1.156 175.785 176.870 0.119 0.000 1.004 36 L CA -0.424 54.486 54.840 0.116 0.000 0.820 36 L CB 1.590 43.698 42.059 0.083 0.000 1.247 36 L HN 0.467 nan 8.230 nan 0.000 0.416 37 V N 6.942 126.882 119.914 0.042 0.000 2.275 37 V HA 0.431 4.526 4.120 -0.042 0.000 0.272 37 V C -2.247 173.829 176.094 -0.030 0.000 1.028 37 V CA -1.365 60.924 62.300 -0.019 0.000 0.810 37 V CB 0.945 32.752 31.823 -0.027 0.000 1.043 37 V HN 0.700 nan 8.190 nan 0.000 0.453 38 P HA 0.396 nan 4.420 nan 0.000 0.287 38 P C -0.120 177.221 177.300 0.068 0.000 1.281 38 P CA 0.142 63.253 63.100 0.018 0.000 0.781 38 P CB 1.061 32.797 31.700 0.060 0.000 0.903 39 T N -0.453 114.151 114.554 0.084 0.000 2.865 39 T HA 0.541 4.865 4.350 -0.042 0.000 0.294 39 T C 0.372 175.119 174.700 0.078 0.000 1.119 39 T CA -0.869 61.275 62.100 0.073 0.000 1.007 39 T CB 1.103 69.907 68.868 -0.107 0.000 1.225 39 T HN 0.142 nan 8.240 nan 0.000 0.515 40 M N 1.606 121.257 119.600 0.085 0.000 2.655 40 M HA 0.343 4.797 4.480 -0.042 0.000 0.311 40 M C 1.223 177.599 176.300 0.126 0.000 1.229 40 M CA 0.045 55.387 55.300 0.070 0.000 0.972 40 M CB -0.388 32.199 32.600 -0.022 0.000 1.366 40 M HN 1.229 nan 8.290 nan 0.000 0.500 41 G N 1.455 110.255 108.800 -0.000 0.000 2.601 41 G HA2 -0.145 3.790 3.960 -0.042 0.000 0.252 41 G HA3 -0.145 3.790 3.960 -0.042 0.000 0.252 41 G C 0.250 175.133 174.900 -0.029 0.000 1.294 41 G CA -0.009 45.070 45.100 -0.036 0.000 0.912 41 G HN 1.140 nan 8.290 nan 0.000 0.574 42 A N -2.073 120.749 122.820 0.003 0.000 2.610 42 A HA -0.043 4.251 4.320 -0.042 0.000 0.299 42 A C 0.737 178.314 177.584 -0.011 0.000 1.487 42 A CA 1.708 53.752 52.037 0.013 0.000 0.743 42 A CB -1.967 17.050 19.000 0.029 0.000 1.070 42 A HN 1.809 nan 8.150 nan 0.000 0.439 43 L N 1.087 122.246 121.223 -0.107 0.000 2.416 43 L HA 0.541 4.856 4.340 -0.042 0.000 0.272 43 L C 0.932 177.861 176.870 0.100 0.000 1.161 43 L CA 0.111 54.860 54.840 -0.151 0.000 0.845 43 L CB 0.340 42.298 42.059 -0.168 0.000 1.119 43 L HN 0.846 nan 8.230 nan 0.000 0.464 44 H N -0.758 118.556 119.070 0.407 0.000 2.949 44 H HA 0.309 4.839 4.556 -0.044 0.000 0.310 44 H C 0.298 175.703 175.328 0.129 0.000 1.405 44 H CA -1.005 55.150 56.048 0.178 0.000 1.253 44 H CB 0.531 30.353 29.762 0.101 0.000 1.932 44 H HN 0.382 nan 8.280 nan 0.000 0.602 45 E N 0.021 120.413 120.200 0.320 0.000 2.204 45 E HA -0.050 4.275 4.350 -0.042 0.000 0.195 45 E C 2.115 178.833 176.600 0.195 0.000 0.990 45 E CA 1.766 58.277 56.400 0.186 0.000 0.821 45 E CB -0.767 28.995 29.700 0.104 0.000 0.750 45 E HN 0.799 nan 8.360 nan 0.000 0.477 46 G N -0.845 108.178 108.800 0.373 0.000 2.421 46 G HA2 -0.293 3.641 3.960 -0.042 0.000 0.216 46 G HA3 -0.293 3.641 3.960 -0.042 0.000 0.216 46 G C 1.112 176.024 174.900 0.020 0.000 1.171 46 G CA 1.174 46.386 45.100 0.187 0.000 0.775 46 G HN 0.412 nan 8.290 nan 0.000 0.543 47 H N 0.156 119.218 119.070 -0.014 0.000 2.387 47 H HA 0.096 4.626 4.556 -0.044 0.000 0.299 47 H C 2.586 177.896 175.328 -0.031 0.000 1.090 47 H CA 0.997 56.997 56.048 -0.081 0.000 1.332 47 H CB -0.089 29.552 29.762 -0.202 0.000 1.386 47 H HN 0.233 nan 8.280 nan 0.000 0.516 48 L N 0.014 121.301 121.223 0.107 0.000 2.141 48 L HA -0.120 4.194 4.340 -0.042 0.000 0.209 48 L C 2.746 179.635 176.870 0.031 0.000 1.094 48 L CA 0.685 55.559 54.840 0.057 0.000 0.763 48 L CB -0.544 41.548 42.059 0.055 0.000 0.908 48 L HN 0.360 nan 8.230 nan 0.000 0.437 49 A N 0.661 123.509 122.820 0.046 0.000 1.908 49 A HA -0.165 4.129 4.320 -0.042 0.000 0.218 49 A C 2.267 179.860 177.584 0.015 0.000 1.181 49 A CA 1.416 53.474 52.037 0.035 0.000 0.627 49 A CB -0.628 18.405 19.000 0.055 0.000 0.818 49 A HN 0.368 nan 8.150 nan 0.000 0.445 50 L N -0.683 120.556 121.223 0.026 0.000 2.017 50 L HA -0.160 4.155 4.340 -0.042 0.000 0.208 50 L C 2.517 179.281 176.870 -0.177 0.000 1.073 50 L CA 1.171 56.006 54.840 -0.008 0.000 0.745 50 L CB -0.876 41.218 42.059 0.059 0.000 0.894 50 L HN 0.230 nan 8.230 nan 0.000 0.432 51 V N 0.128 119.975 119.914 -0.113 0.000 2.295 51 V HA -0.287 3.808 4.120 -0.042 0.000 0.246 51 V C 2.679 178.670 176.094 -0.172 0.000 1.049 51 V CA 1.838 64.049 62.300 -0.149 0.000 1.024 51 V CB -0.631 31.154 31.823 -0.064 0.000 0.648 51 V HN 0.412 nan 8.190 nan 0.000 0.447 52 R N 0.099 120.536 120.500 -0.105 0.000 2.081 52 R HA -0.114 4.201 4.340 -0.042 0.000 0.235 52 R C 2.435 178.667 176.300 -0.114 0.000 1.131 52 R CA 1.443 57.493 56.100 -0.082 0.000 0.960 52 R CB -0.646 29.634 30.300 -0.033 0.000 0.856 52 R HN 0.540 nan 8.270 nan 0.000 0.436 53 A N 1.277 124.013 122.820 -0.140 0.000 1.908 53 A HA -0.147 4.147 4.320 -0.042 0.000 0.218 53 A C 2.372 179.758 177.584 -0.329 0.000 1.181 53 A CA 1.783 53.746 52.037 -0.123 0.000 0.627 53 A CB -0.690 18.325 19.000 0.025 0.000 0.818 53 A HN 0.408 nan 8.150 nan 0.000 0.445 54 A N -0.560 121.791 122.820 -0.781 0.000 1.898 54 A HA -0.135 4.159 4.320 -0.042 0.000 0.216 54 A C 2.142 179.553 177.584 -0.289 0.000 1.181 54 A CA 1.875 53.387 52.037 -0.877 0.000 0.620 54 A CB -0.410 18.009 19.000 -0.967 0.000 0.819 54 A HN 0.520 nan 8.150 nan 0.000 0.442 55 K N 0.026 120.305 120.400 -0.203 0.000 2.148 55 K HA -0.172 4.122 4.320 -0.042 0.000 0.204 55 K C 2.145 178.718 176.600 -0.046 0.000 1.050 55 K CA 1.406 57.638 56.287 -0.091 0.000 0.942 55 K CB -0.100 32.358 32.500 -0.069 0.000 0.724 55 K HN 0.611 nan 8.250 nan 0.000 0.446 56 R N -0.069 120.405 120.500 -0.043 0.000 2.280 56 R HA 0.036 4.351 4.340 -0.042 0.000 0.207 56 R C 0.167 176.479 176.300 0.021 0.000 1.043 56 R CA 0.265 56.362 56.100 -0.004 0.000 1.006 56 R CB -0.371 29.932 30.300 0.006 0.000 0.885 56 R HN -0.161 nan 8.270 nan 0.000 0.467 57 V N 3.800 123.733 119.914 0.031 0.000 2.485 57 V HA 0.102 4.197 4.120 -0.042 0.000 0.287 57 V C -2.021 174.097 176.094 0.041 0.000 1.022 57 V CA -1.449 60.888 62.300 0.062 0.000 1.067 57 V CB 0.491 32.382 31.823 0.113 0.000 0.967 57 V HN 0.183 nan 8.190 nan 0.000 0.479 58 P HA 0.207 nan 4.420 nan 0.000 0.264 58 P C 0.939 178.255 177.300 0.027 0.000 1.193 58 P CA 1.177 64.294 63.100 0.028 0.000 0.763 58 P CB 0.608 32.323 31.700 0.025 0.000 0.810 59 G N 1.940 110.754 108.800 0.023 0.000 2.148 59 G HA2 -0.250 3.685 3.960 -0.042 0.000 0.254 59 G HA3 -0.250 3.685 3.960 -0.042 0.000 0.254 59 G C 0.304 175.217 174.900 0.021 0.000 0.981 59 G CA 0.252 45.365 45.100 0.021 0.000 0.670 59 G HN 0.780 nan 8.290 nan 0.000 0.528 60 S N -1.156 114.558 115.700 0.024 0.000 2.560 60 S HA 0.540 4.985 4.470 -0.042 0.000 0.284 60 S C 0.290 174.904 174.600 0.023 0.000 1.327 60 S CA 0.055 58.269 58.200 0.023 0.000 1.055 60 S CB 2.462 65.671 63.200 0.014 0.000 0.868 60 S HN 1.607 nan 8.310 nan 0.000 0.506 61 V N 3.722 123.646 119.914 0.017 0.000 2.495 61 V HA 0.577 4.672 4.120 -0.042 0.000 0.298 61 V C -0.717 175.391 176.094 0.024 0.000 1.031 61 V CA -0.743 61.574 62.300 0.029 0.000 0.871 61 V CB 1.745 33.564 31.823 -0.006 0.000 0.988 61 V HN 0.897 nan 8.190 nan 0.000 0.432 62 V N 7.262 127.196 119.914 0.034 0.000 2.394 62 V HA 0.450 4.544 4.120 -0.042 0.000 0.282 62 V C -0.124 175.998 176.094 0.047 0.000 1.031 62 V CA -0.458 61.849 62.300 0.012 0.000 0.881 62 V CB 1.628 33.432 31.823 -0.031 0.000 0.982 62 V HN 0.657 nan 8.190 nan 0.000 0.451 63 V N 6.029 125.971 119.914 0.047 0.000 2.347 63 V HA 0.376 4.470 4.120 -0.042 0.000 0.280 63 V C -0.090 176.052 176.094 0.079 0.000 1.021 63 V CA -0.531 61.818 62.300 0.081 0.000 0.847 63 V CB 1.734 33.600 31.823 0.072 0.000 0.990 63 V HN 0.611 nan 8.190 nan 0.000 0.444 64 V N 4.967 124.934 119.914 0.088 0.000 2.350 64 V HA 0.393 4.487 4.120 -0.042 0.000 0.276 64 V C 0.503 176.668 176.094 0.119 0.000 1.028 64 V CA -0.363 61.978 62.300 0.069 0.000 0.860 64 V CB 1.789 33.628 31.823 0.027 0.000 0.990 64 V HN 0.988 nan 8.190 nan 0.000 0.453 65 S N 6.067 121.847 115.700 0.132 0.000 2.562 65 S HA 0.753 5.198 4.470 -0.042 0.000 0.275 65 S C -0.624 174.015 174.600 0.065 0.000 1.281 65 S CA -0.579 57.707 58.200 0.143 0.000 1.045 65 S CB 1.087 64.414 63.200 0.211 0.000 0.962 65 S HN 0.507 nan 8.310 nan 0.000 0.503 66 I N 3.319 123.906 120.570 0.028 0.000 2.439 66 I HA 0.528 4.673 4.170 -0.042 0.000 0.283 66 I C -1.310 174.872 176.117 0.108 0.000 1.023 66 I CA -0.463 60.862 61.300 0.041 0.000 1.100 66 I CB 1.405 39.413 38.000 0.013 0.000 1.238 66 I HN 0.717 nan 8.210 nan 0.000 0.445 67 F N 7.024 126.938 119.950 -0.061 0.000 2.722 67 F HA 0.392 4.892 4.527 -0.045 0.000 0.336 67 F C -1.241 174.558 175.800 -0.001 0.000 1.216 67 F CA -0.760 57.205 58.000 -0.059 0.000 1.065 67 F CB 1.290 40.228 39.000 -0.103 0.000 1.325 67 F HN 0.000 nan 8.300 nan 0.000 0.524 68 V N 5.457 125.086 119.914 -0.475 0.000 2.352 68 V HA 0.128 4.223 4.120 -0.042 0.000 0.253 68 V C 0.134 175.760 176.094 -0.780 0.000 1.083 68 V CA -0.431 61.586 62.300 -0.472 0.000 0.993 68 V CB 0.236 31.882 31.823 -0.296 0.000 1.111 68 V HN 0.655 nan 8.190 nan 0.000 0.490 69 N N 7.899 126.261 118.700 -0.563 0.000 2.405 69 N HA 0.224 4.938 4.740 -0.042 0.000 0.260 69 N C -1.537 173.953 175.510 -0.033 0.000 1.152 69 N CA -1.861 50.909 53.050 -0.468 0.000 0.948 69 N CB 1.549 40.024 38.487 -0.019 0.000 1.111 69 N HN 0.202 nan 8.380 nan 0.000 0.485 70 P HA -0.122 nan 4.420 nan 0.000 0.222 70 P C 1.333 178.670 177.300 0.063 0.000 1.147 70 P CA 0.965 64.061 63.100 -0.005 0.000 0.790 70 P CB 0.113 31.755 31.700 -0.098 0.000 0.780 71 M N 0.037 119.613 119.600 -0.039 0.000 2.476 71 M HA -0.138 4.316 4.480 -0.042 0.000 0.262 71 M C 1.629 177.914 176.300 -0.024 0.000 1.079 71 M CA 1.473 56.723 55.300 -0.083 0.000 1.104 71 M CB -0.248 32.271 32.600 -0.135 0.000 1.409 71 M HN -0.026 nan 8.290 nan 0.000 0.467 72 Q N -0.803 118.984 119.800 -0.021 0.000 2.280 72 Q HA 0.128 4.442 4.340 -0.042 0.000 0.201 72 Q C -0.698 175.175 176.000 -0.212 0.000 0.890 72 Q CA -0.142 55.552 55.803 -0.182 0.000 0.947 72 Q CB 0.061 28.588 28.738 -0.351 0.000 1.081 72 Q HN 0.312 nan 8.270 nan 0.000 0.502 73 F N 0.720 120.656 119.950 -0.024 0.000 2.458 73 F HA 0.636 5.138 4.527 -0.041 0.000 0.330 73 F C 0.944 176.729 175.800 -0.026 0.000 1.082 73 F CA -0.757 57.231 58.000 -0.020 0.000 0.995 73 F CB 1.486 40.455 39.000 -0.052 0.000 1.170 73 F HN -0.009 nan 8.300 nan 0.000 0.478 74 G N 0.387 109.278 108.800 0.152 0.000 2.502 74 G HA2 0.533 4.467 3.960 -0.042 0.000 0.305 74 G HA3 0.533 4.467 3.960 -0.042 0.000 0.305 74 G C -0.750 174.195 174.900 0.076 0.000 1.190 74 G CA -0.746 44.401 45.100 0.079 0.000 0.933 74 G HN 0.908 nan 8.290 nan 0.000 0.503 75 A N -0.318 122.525 122.820 0.038 0.000 2.565 75 A HA 0.522 4.816 4.320 -0.042 0.000 0.237 75 A C 1.408 179.003 177.584 0.019 0.000 1.053 75 A CA 0.693 52.742 52.037 0.020 0.000 0.755 75 A CB -0.613 18.392 19.000 0.009 0.000 0.980 75 A HN 2.460 nan 8.150 nan 0.000 0.506 76 G N 1.108 109.910 108.800 0.004 0.000 2.862 76 G HA2 0.196 4.130 3.960 -0.042 0.000 0.334 76 G HA3 0.196 4.130 3.960 -0.042 0.000 0.334 76 G C 0.678 175.581 174.900 0.004 0.000 0.154 76 G CA 0.349 45.446 45.100 -0.004 0.000 1.240 76 G HN 2.027 nan 8.290 nan 0.000 0.465 77 G N 1.366 110.166 108.800 -0.000 0.000 4.250 77 G HA2 0.413 4.348 3.960 -0.042 0.000 0.295 77 G HA3 0.413 4.348 3.960 -0.042 0.000 0.295 77 G C 0.655 175.546 174.900 -0.014 0.000 1.081 77 G CA 0.654 45.743 45.100 -0.018 0.000 0.854 77 G HN 0.535 nan 8.290 nan 0.000 0.524 78 D N 0.570 120.995 120.400 0.042 0.000 2.144 78 D HA -0.115 4.499 4.640 -0.042 0.000 0.199 78 D C 2.399 178.679 176.300 -0.033 0.000 0.984 78 D CA 0.476 54.555 54.000 0.131 0.000 0.834 78 D CB 0.222 41.220 40.800 0.331 0.000 0.955 78 D HN 0.346 nan 8.370 nan 0.000 0.465 79 L N 1.029 122.068 121.223 -0.307 0.000 2.017 79 L HA -0.128 4.187 4.340 -0.042 0.000 0.208 79 L C 1.372 178.002 176.870 -0.399 0.000 1.073 79 L CA 1.854 56.204 54.840 -0.818 0.000 0.745 79 L CB -0.509 41.177 42.059 -0.621 0.000 0.894 79 L HN -0.148 nan 8.230 nan 0.000 0.432 80 D N -0.214 120.066 120.400 -0.201 0.000 2.178 80 D HA -0.077 4.538 4.640 -0.042 0.000 0.202 80 D C 2.026 178.292 176.300 -0.056 0.000 0.974 80 D CA 1.347 55.281 54.000 -0.110 0.000 0.841 80 D CB 0.030 40.784 40.800 -0.076 0.000 0.953 80 D HN 0.515 nan 8.370 nan 0.000 0.478 81 A N -0.331 122.465 122.820 -0.039 0.000 2.169 81 A HA -0.071 4.223 4.320 -0.042 0.000 0.212 81 A C 0.682 178.302 177.584 0.060 0.000 1.153 81 A CA -0.184 51.844 52.037 -0.015 0.000 0.756 81 A CB -0.475 18.492 19.000 -0.054 0.000 0.813 81 A HN 0.167 nan 8.150 nan 0.000 0.471 82 Y N 2.431 122.715 120.300 -0.027 0.000 2.620 82 Y HA 0.223 4.747 4.550 -0.043 0.000 0.330 82 Y C -1.938 174.015 175.900 0.089 0.000 1.186 82 Y CA -2.112 56.030 58.100 0.070 0.000 1.467 82 Y CB 0.455 38.921 38.460 0.009 0.000 1.262 82 Y HN 0.178 nan 8.280 nan 0.000 0.550 83 P HA 0.157 nan 4.420 nan 0.000 0.271 83 P C -1.315 175.992 177.300 0.011 0.000 1.216 83 P CA 0.043 63.089 63.100 -0.090 0.000 0.771 83 P CB 0.712 32.303 31.700 -0.181 0.000 0.864 84 R N 1.289 121.814 120.500 0.042 0.000 2.451 84 R HA 0.494 4.809 4.340 -0.042 0.000 0.307 84 R C -0.178 176.138 176.300 0.028 0.000 0.965 84 R CA -0.431 55.705 56.100 0.059 0.000 0.865 84 R CB 1.482 31.819 30.300 0.061 0.000 1.174 84 R HN 0.456 nan 8.270 nan 0.000 0.455 85 T N -0.614 113.953 114.554 0.022 0.000 3.658 85 T HA 0.246 4.570 4.350 -0.042 0.000 0.245 85 T C -2.294 172.409 174.700 0.006 0.000 1.292 85 T CA -1.591 60.514 62.100 0.008 0.000 1.598 85 T CB 1.013 69.881 68.868 -0.000 0.000 0.861 85 T HN 0.181 nan 8.240 nan 0.000 0.663 86 P HA -0.069 nan 4.420 nan 0.000 0.215 86 P C 1.270 178.570 177.300 0.000 0.000 1.153 86 P CA 1.035 64.139 63.100 0.007 0.000 0.853 86 P CB 0.189 31.896 31.700 0.011 0.000 0.788 87 D N -0.456 119.944 120.400 0.000 0.000 2.117 87 D HA -0.143 4.472 4.640 -0.042 0.000 0.198 87 D C 1.403 177.701 176.300 -0.004 0.000 0.982 87 D CA 1.169 55.168 54.000 -0.002 0.000 0.828 87 D CB -0.547 40.252 40.800 -0.002 0.000 0.967 87 D HN 0.145 nan 8.370 nan 0.000 0.464 88 D N 0.987 121.385 120.400 -0.003 0.000 2.117 88 D HA -0.122 4.492 4.640 -0.042 0.000 0.197 88 D C 1.599 177.895 176.300 -0.006 0.000 0.987 88 D CA 0.833 54.831 54.000 -0.003 0.000 0.829 88 D CB -0.290 40.510 40.800 0.000 0.000 0.961 88 D HN 0.128 nan 8.370 nan 0.000 0.460 89 D N 0.159 120.552 120.400 -0.011 0.000 2.104 89 D HA -0.108 4.507 4.640 -0.042 0.000 0.194 89 D C 2.319 178.608 176.300 -0.019 0.000 0.994 89 D CA 0.563 54.549 54.000 -0.024 0.000 0.830 89 D CB -0.381 40.400 40.800 -0.031 0.000 0.959 89 D HN 0.235 nan 8.370 nan 0.000 0.452 90 L N 0.505 121.720 121.223 -0.013 0.000 2.093 90 L HA -0.072 4.243 4.340 -0.042 0.000 0.208 90 L C 2.525 179.388 176.870 -0.012 0.000 1.085 90 L CA 0.843 55.675 54.840 -0.012 0.000 0.755 90 L CB -0.437 41.614 42.059 -0.012 0.000 0.904 90 L HN -0.029 nan 8.230 nan 0.000 0.435 91 A N -0.155 122.659 122.820 -0.010 0.000 1.908 91 A HA -0.257 4.038 4.320 -0.042 0.000 0.218 91 A C 2.250 179.830 177.584 -0.007 0.000 1.181 91 A CA 1.621 53.653 52.037 -0.009 0.000 0.627 91 A CB -0.463 18.533 19.000 -0.006 0.000 0.818 91 A HN 0.478 nan 8.150 nan 0.000 0.445 92 Q N -0.517 119.280 119.800 -0.005 0.000 2.084 92 Q HA -0.092 4.223 4.340 -0.042 0.000 0.202 92 Q C 2.149 178.146 176.000 -0.004 0.000 0.978 92 Q CA 1.364 57.166 55.803 -0.002 0.000 0.844 92 Q CB -0.337 28.402 28.738 0.002 0.000 0.898 92 Q HN 0.700 nan 8.270 nan 0.000 0.426 93 L N 0.166 121.384 121.223 -0.009 0.000 2.056 93 L HA -0.176 4.138 4.340 -0.042 0.000 0.207 93 L C 2.557 179.423 176.870 -0.007 0.000 1.078 93 L CA 1.118 55.953 54.840 -0.008 0.000 0.749 93 L CB -0.420 41.635 42.059 -0.006 0.000 0.901 93 L HN 0.180 nan 8.230 nan 0.000 0.433 94 R N 0.142 120.636 120.500 -0.010 0.000 2.073 94 R HA -0.145 4.170 4.340 -0.042 0.000 0.234 94 R C 2.430 178.724 176.300 -0.010 0.000 1.134 94 R CA 1.419 57.511 56.100 -0.013 0.000 0.952 94 R CB -0.525 29.765 30.300 -0.017 0.000 0.850 94 R HN 0.347 nan 8.270 nan 0.000 0.433 95 A N 1.210 124.025 122.820 -0.008 0.000 1.972 95 A HA -0.142 4.153 4.320 -0.042 0.000 0.219 95 A C 1.645 179.227 177.584 -0.004 0.000 1.169 95 A CA 1.269 53.303 52.037 -0.005 0.000 0.635 95 A CB -0.112 18.887 19.000 -0.002 0.000 0.810 95 A HN 0.167 nan 8.150 nan 0.000 0.446 96 E N -1.235 118.963 120.200 -0.004 0.000 2.489 96 E HA 0.159 4.484 4.350 -0.042 0.000 0.193 96 E C 1.216 177.812 176.600 -0.007 0.000 1.057 96 E CA 0.647 57.043 56.400 -0.006 0.000 0.866 96 E CB -0.219 29.477 29.700 -0.007 0.000 0.916 96 E HN 0.784 nan 8.360 nan 0.000 0.500 97 G N 1.296 110.093 108.800 -0.005 0.000 2.147 97 G HA2 -0.284 3.651 3.960 -0.042 0.000 0.244 97 G HA3 -0.284 3.651 3.960 -0.042 0.000 0.244 97 G C 0.438 175.343 174.900 0.008 0.000 1.005 97 G CA 0.382 45.481 45.100 -0.001 0.000 0.713 97 G HN 0.177 nan 8.290 nan 0.000 0.515 98 V N 0.184 120.102 119.914 0.007 0.000 2.585 98 V HA 0.191 4.286 4.120 -0.042 0.000 0.296 98 V C 1.459 177.580 176.094 0.044 0.000 1.035 98 V CA 1.015 63.329 62.300 0.023 0.000 1.084 98 V CB 1.382 33.214 31.823 0.015 0.000 0.953 98 V HN 0.526 nan 8.190 nan 0.000 0.483 99 E N 3.633 123.889 120.200 0.092 0.000 2.340 99 E HA 0.264 4.588 4.350 -0.042 0.000 0.194 99 E C -0.153 176.572 176.600 0.208 0.000 0.996 99 E CA 0.469 56.959 56.400 0.150 0.000 0.869 99 E CB 0.489 30.362 29.700 0.287 0.000 0.835 99 E HN 0.610 nan 8.360 nan 0.000 0.493 100 I N 0.698 121.380 120.570 0.187 0.000 2.534 100 I HA 0.386 4.531 4.170 -0.042 0.000 0.288 100 I C -1.020 175.186 176.117 0.149 0.000 1.077 100 I CA -0.887 60.539 61.300 0.210 0.000 1.051 100 I CB 2.102 40.275 38.000 0.289 0.000 1.234 100 I HN -0.146 nan 8.210 nan 0.000 0.425 101 A N 5.980 128.873 122.820 0.122 0.000 2.303 101 A HA 0.722 5.017 4.320 -0.042 0.000 0.320 101 A C -1.293 176.438 177.584 0.245 0.000 1.192 101 A CA -0.347 51.769 52.037 0.132 0.000 0.821 101 A CB 0.927 19.960 19.000 0.056 0.000 1.188 101 A HN 0.533 nan 8.150 nan 0.000 0.492 102 F N 3.656 123.655 119.950 0.081 0.000 2.388 102 F HA 0.555 5.055 4.527 -0.045 0.000 0.358 102 F C 0.441 176.281 175.800 0.065 0.000 1.122 102 F CA -0.805 57.251 58.000 0.093 0.000 1.056 102 F CB 1.668 40.713 39.000 0.075 0.000 1.155 102 F HN 0.452 nan 8.300 nan 0.000 0.461 103 T N 5.452 119.933 114.554 -0.122 0.000 3.466 103 T HA 0.428 4.753 4.350 -0.042 0.000 0.297 103 T C -2.907 171.630 174.700 -0.272 0.000 1.640 103 T CA -1.781 60.207 62.100 -0.186 0.000 1.631 103 T CB 0.292 69.146 68.868 -0.023 0.000 0.928 103 T HN 0.356 nan 8.240 nan 0.000 0.688 104 P HA 0.241 nan 4.420 nan 0.000 0.274 104 P C 0.430 177.595 177.300 -0.226 0.000 1.237 104 P CA -0.021 62.778 63.100 -0.501 0.000 0.793 104 P CB 0.824 31.973 31.700 -0.919 0.000 0.977 105 T N -2.287 112.201 114.554 -0.110 0.000 2.874 105 T HA 0.166 4.491 4.350 -0.042 0.000 0.281 105 T C 1.389 176.138 174.700 0.083 0.000 0.994 105 T CA -0.221 61.901 62.100 0.036 0.000 1.015 105 T CB -0.210 68.683 68.868 0.040 0.000 1.028 105 T HN 0.293 nan 8.240 nan 0.000 0.523 106 T N 1.531 116.253 114.554 0.280 0.000 2.720 106 T HA -0.069 4.255 4.350 -0.042 0.000 0.268 106 T C 2.374 177.214 174.700 0.233 0.000 1.037 106 T CA 1.526 63.860 62.100 0.390 0.000 1.144 106 T CB -0.847 68.212 68.868 0.319 0.000 0.864 106 T HN 0.818 nan 8.240 nan 0.000 0.444 107 A N 1.244 124.146 122.820 0.137 0.000 1.933 107 A HA 0.137 4.431 4.320 -0.042 0.000 0.218 107 A C 2.577 180.187 177.584 0.042 0.000 1.175 107 A CA 1.810 53.903 52.037 0.094 0.000 0.628 107 A CB -0.917 18.122 19.000 0.067 0.000 0.814 107 A HN 0.518 nan 8.150 nan 0.000 0.444 108 A N -1.286 121.530 122.820 -0.007 0.000 1.968 108 A HA 0.020 4.315 4.320 -0.042 0.000 0.217 108 A C 2.109 179.615 177.584 -0.129 0.000 1.169 108 A CA 1.625 53.632 52.037 -0.051 0.000 0.638 108 A CB -0.331 18.638 19.000 -0.051 0.000 0.812 108 A HN 0.426 nan 8.150 nan 0.000 0.446 109 M N -2.122 117.337 119.600 -0.235 0.000 2.334 109 M HA 0.110 4.565 4.480 -0.042 0.000 0.266 109 M C -0.063 175.898 176.300 -0.566 0.000 1.082 109 M CA 1.103 56.106 55.300 -0.495 0.000 1.141 109 M CB -0.574 31.526 32.600 -0.833 0.000 1.380 109 M HN 0.446 nan 8.290 nan 0.000 0.440 110 Y N 0.155 120.476 120.300 0.035 0.000 2.480 110 Y HA 0.283 4.807 4.550 -0.043 0.000 0.356 110 Y C -1.489 174.436 175.900 0.041 0.000 0.922 110 Y CA -2.214 55.919 58.100 0.057 0.000 1.146 110 Y CB -0.336 38.181 38.460 0.095 0.000 1.185 110 Y HN 0.119 nan 8.280 nan 0.000 0.624 111 P HA -0.103 nan 4.420 nan 0.000 0.222 111 P C 0.215 177.565 177.300 0.083 0.000 1.147 111 P CA 1.492 64.639 63.100 0.079 0.000 0.790 111 P CB 0.605 32.327 31.700 0.037 0.000 0.780 112 D N -0.478 119.981 120.400 0.099 0.000 2.501 112 D HA 0.233 4.847 4.640 -0.042 0.000 0.226 112 D C 1.282 177.640 176.300 0.097 0.000 1.198 112 D CA 0.342 54.391 54.000 0.082 0.000 0.830 112 D CB 0.762 41.600 40.800 0.063 0.000 1.014 112 D HN 0.104 nan 8.370 nan 0.000 0.496 113 G N 1.479 110.356 108.800 0.128 0.000 2.575 113 G HA2 -0.300 3.635 3.960 -0.042 0.000 0.267 113 G HA3 -0.300 3.635 3.960 -0.042 0.000 0.267 113 G C -0.151 174.817 174.900 0.114 0.000 1.264 113 G CA -0.604 44.554 45.100 0.096 0.000 0.935 113 G HN 0.298 nan 8.290 nan 0.000 0.568 114 L N 1.524 122.770 121.223 0.038 0.000 2.295 114 L HA 0.495 4.809 4.340 -0.042 0.000 0.288 114 L C 1.397 178.303 176.870 0.059 0.000 1.079 114 L CA -0.184 54.683 54.840 0.045 0.000 0.830 114 L CB 1.090 43.141 42.059 -0.013 0.000 1.200 114 L HN 0.766 nan 8.230 nan 0.000 0.438 115 R N 1.339 121.890 120.500 0.084 0.000 1.895 115 R HA 0.292 4.606 4.340 -0.042 0.000 0.129 115 R C 0.021 176.356 176.300 0.058 0.000 2.021 115 R CA -0.254 55.883 56.100 0.061 0.000 1.709 115 R CB 0.391 30.726 30.300 0.058 0.000 1.397 115 R HN 0.445 nan 8.270 nan 0.000 0.484 116 T N 1.830 116.418 114.554 0.057 0.000 2.870 116 T HA 0.241 4.566 4.350 -0.042 0.000 0.300 116 T C -0.107 174.639 174.700 0.076 0.000 0.989 116 T CA 0.062 62.192 62.100 0.049 0.000 1.139 116 T CB 1.084 69.969 68.868 0.028 0.000 0.920 116 T HN 0.592 nan 8.240 nan 0.000 0.537 117 T N -1.082 113.518 114.554 0.076 0.000 2.865 117 T HA 0.629 4.954 4.350 -0.042 0.000 0.294 117 T C -0.556 174.212 174.700 0.114 0.000 1.119 117 T CA -0.892 61.269 62.100 0.101 0.000 1.007 117 T CB 0.978 69.900 68.868 0.091 0.000 1.225 117 T HN 0.266 nan 8.240 nan 0.000 0.515 118 V N 2.060 122.058 119.914 0.141 0.000 2.465 118 V HA 0.502 4.596 4.120 -0.042 0.000 0.279 118 V C -0.016 176.151 176.094 0.122 0.000 1.045 118 V CA -0.433 61.978 62.300 0.185 0.000 0.938 118 V CB 1.093 33.042 31.823 0.210 0.000 0.986 118 V HN 0.970 nan 8.190 nan 0.000 0.467 119 Q N 7.281 127.154 119.800 0.121 0.000 2.398 119 Q HA 0.458 4.773 4.340 -0.042 0.000 0.251 119 Q C -2.505 173.513 176.000 0.029 0.000 0.999 119 Q CA -1.410 54.435 55.803 0.070 0.000 0.874 119 Q CB 1.250 30.029 28.738 0.069 0.000 1.215 119 Q HN 0.530 nan 8.270 nan 0.000 0.470 120 P HA 0.259 nan 4.420 nan 0.000 0.273 120 P C -0.028 177.241 177.300 -0.053 0.000 1.250 120 P CA -0.326 62.743 63.100 -0.051 0.000 0.793 120 P CB 0.593 32.274 31.700 -0.032 0.000 1.011 121 G N 0.706 109.451 108.800 -0.093 0.000 2.611 121 G HA2 0.184 4.118 3.960 -0.042 0.000 0.273 121 G HA3 0.184 4.118 3.960 -0.042 0.000 0.273 121 G C -1.596 173.266 174.900 -0.062 0.000 1.305 121 G CA -0.762 44.292 45.100 -0.076 0.000 1.010 121 G HN 0.320 nan 8.290 nan 0.000 0.509 122 P HA -0.081 nan 4.420 nan 0.000 0.222 122 P C 1.961 179.230 177.300 -0.052 0.000 1.147 122 P CA 0.096 63.172 63.100 -0.039 0.000 0.790 122 P CB 0.091 31.769 31.700 -0.036 0.000 0.780 123 L N 0.191 121.361 121.223 -0.088 0.000 2.127 123 L HA -0.100 4.215 4.340 -0.042 0.000 0.211 123 L C 2.129 178.928 176.870 -0.119 0.000 1.089 123 L CA 1.804 56.572 54.840 -0.120 0.000 0.757 123 L CB -1.455 40.499 42.059 -0.176 0.000 0.899 123 L HN -0.081 nan 8.230 nan 0.000 0.434 124 A N -0.851 121.914 122.820 -0.092 0.000 2.125 124 A HA 0.054 4.349 4.320 -0.042 0.000 0.219 124 A C 2.248 179.932 177.584 0.167 0.000 1.156 124 A CA 1.268 53.332 52.037 0.045 0.000 0.671 124 A CB -0.830 18.225 19.000 0.092 0.000 0.794 124 A HN 0.541 nan 8.150 nan 0.000 0.459 125 A N -0.798 122.062 122.820 0.067 0.000 2.238 125 A HA 0.274 4.569 4.320 -0.042 0.000 0.210 125 A C 0.689 178.299 177.584 0.044 0.000 1.179 125 A CA 0.055 52.128 52.037 0.061 0.000 0.827 125 A CB 0.049 19.066 19.000 0.028 0.000 0.856 125 A HN 0.583 nan 8.150 nan 0.000 0.488 126 E N -1.185 119.031 120.200 0.027 0.000 2.264 126 E HA 0.621 4.945 4.350 -0.042 0.000 0.260 126 E C 0.186 176.768 176.600 -0.030 0.000 0.961 126 E CA -0.767 55.618 56.400 -0.025 0.000 0.834 126 E CB 1.233 30.895 29.700 -0.064 0.000 1.230 126 E HN 0.177 nan 8.360 nan 0.000 0.412 127 L N -0.150 120.973 121.223 -0.166 0.000 5.531 127 L HA -0.427 3.888 4.340 -0.042 0.000 0.053 127 L C 1.733 178.595 176.870 -0.013 0.000 2.831 127 L CA 1.329 55.952 54.840 -0.361 0.000 1.552 127 L CB -1.118 40.708 42.059 -0.388 0.000 2.889 127 L HN 0.623 nan 8.230 nan 0.000 0.964 128 E N 0.501 120.817 120.200 0.192 0.000 2.204 128 E HA -0.119 4.206 4.350 -0.042 0.000 0.195 128 E C 1.832 178.523 176.600 0.153 0.000 0.990 128 E CA 1.512 58.060 56.400 0.247 0.000 0.821 128 E CB -0.356 29.532 29.700 0.313 0.000 0.750 128 E HN 0.734 nan 8.360 nan 0.000 0.477 129 G N 0.167 109.130 108.800 0.272 0.000 2.880 129 G HA2 0.010 3.944 3.960 -0.042 0.000 0.209 129 G HA3 0.010 3.944 3.960 -0.042 0.000 0.209 129 G C 1.477 176.437 174.900 0.100 0.000 1.157 129 G CA 0.495 45.718 45.100 0.204 0.000 0.779 129 G HN 0.344 nan 8.290 nan 0.000 0.539 130 G N 2.152 110.996 108.800 0.073 0.000 2.545 130 G HA2 -0.154 3.781 3.960 -0.042 0.000 0.217 130 G HA3 -0.154 3.781 3.960 -0.042 0.000 0.217 130 G C 0.349 175.271 174.900 0.036 0.000 1.218 130 G CA 1.286 46.412 45.100 0.043 0.000 0.787 130 G HN 0.463 nan 8.290 nan 0.000 0.571 131 P HA 0.177 nan 4.420 nan 0.000 0.255 131 P C 0.012 177.314 177.300 0.004 0.000 1.248 131 P CA 0.194 63.306 63.100 0.019 0.000 0.807 131 P CB 0.410 32.123 31.700 0.020 0.000 1.150 132 R N 0.982 121.483 120.500 0.000 0.000 2.681 132 R HA 0.248 4.562 4.340 -0.042 0.000 0.277 132 R C -1.916 174.395 176.300 0.019 0.000 1.563 132 R CA -1.340 54.750 56.100 -0.018 0.000 1.673 132 R CB 0.750 30.991 30.300 -0.098 0.000 1.258 132 R HN 0.029 nan 8.270 nan 0.000 0.650 133 P HA -0.146 nan 4.420 nan 0.000 0.225 133 P C 0.911 178.244 177.300 0.054 0.000 1.148 133 P CA 1.320 64.450 63.100 0.050 0.000 0.779 133 P CB 0.329 32.051 31.700 0.036 0.000 0.780 134 T N -5.969 108.606 114.554 0.036 0.000 3.054 134 T HA 0.051 4.376 4.350 -0.042 0.000 0.255 134 T C 1.660 176.357 174.700 -0.005 0.000 1.035 134 T CA 0.056 62.170 62.100 0.024 0.000 0.941 134 T CB -0.940 67.935 68.868 0.013 0.000 1.026 134 T HN 0.053 nan 8.240 nan 0.000 0.533 135 H N 1.220 120.205 119.070 -0.142 0.000 2.290 135 H HA -0.003 4.528 4.556 -0.043 0.000 0.298 135 H C 1.266 176.425 175.328 -0.283 0.000 1.087 135 H CA 1.789 57.659 56.048 -0.298 0.000 1.291 135 H CB -0.614 28.842 29.762 -0.510 0.000 1.369 135 H HN 0.390 nan 8.280 nan 0.000 0.492 136 F N 0.185 120.011 119.950 -0.207 0.000 2.325 136 F HA 0.136 4.639 4.527 -0.040 0.000 0.299 136 F C 2.688 178.384 175.800 -0.172 0.000 1.090 136 F CA 0.794 58.635 58.000 -0.264 0.000 1.392 136 F CB -0.808 38.126 39.000 -0.111 0.000 1.053 136 F HN 0.366 nan 8.300 nan 0.000 0.521 137 A N 0.365 123.215 122.820 0.051 0.000 1.902 137 A HA -0.081 4.214 4.320 -0.042 0.000 0.217 137 A C 2.620 180.213 177.584 0.014 0.000 1.181 137 A CA 1.818 53.878 52.037 0.039 0.000 0.623 137 A CB -1.529 17.496 19.000 0.042 0.000 0.818 137 A HN 0.387 nan 8.150 nan 0.000 0.443 138 G N -0.577 108.191 108.800 -0.053 0.000 2.418 138 G HA2 -0.117 3.818 3.960 -0.042 0.000 0.217 138 G HA3 -0.117 3.818 3.960 -0.042 0.000 0.217 138 G C 1.516 176.398 174.900 -0.030 0.000 1.158 138 G CA 1.292 46.366 45.100 -0.044 0.000 0.771 138 G HN 0.323 nan 8.290 nan 0.000 0.545 139 V N 1.001 120.828 119.914 -0.145 0.000 2.270 139 V HA -0.100 3.995 4.120 -0.042 0.000 0.245 139 V C 2.894 179.010 176.094 0.036 0.000 1.043 139 V CA 1.407 63.663 62.300 -0.074 0.000 1.014 139 V CB -0.465 31.291 31.823 -0.112 0.000 0.645 139 V HN 0.323 nan 8.190 nan 0.000 0.447 140 L N -0.374 120.871 121.223 0.035 0.000 2.141 140 L HA -0.146 4.168 4.340 -0.042 0.000 0.209 140 L C 2.602 179.534 176.870 0.104 0.000 1.094 140 L CA 1.734 56.602 54.840 0.047 0.000 0.763 140 L CB -1.059 41.007 42.059 0.011 0.000 0.908 140 L HN 0.389 nan 8.230 nan 0.000 0.437 141 T N -0.524 114.103 114.554 0.122 0.000 2.708 141 T HA -0.186 4.138 4.350 -0.042 0.000 0.266 141 T C 1.931 176.737 174.700 0.177 0.000 1.037 141 T CA 1.386 63.584 62.100 0.164 0.000 1.146 141 T CB -0.229 68.751 68.868 0.187 0.000 0.865 141 T HN 0.110 nan 8.240 nan 0.000 0.435 142 V N 1.165 121.204 119.914 0.208 0.000 2.427 142 V HA -0.115 3.980 4.120 -0.042 0.000 0.248 142 V C 2.484 178.689 176.094 0.184 0.000 1.051 142 V CA 1.363 63.797 62.300 0.224 0.000 1.048 142 V CB -0.367 31.656 31.823 0.333 0.000 0.666 142 V HN 0.329 nan 8.190 nan 0.000 0.456 143 V N -0.121 119.903 119.914 0.184 0.000 2.343 143 V HA -0.211 3.884 4.120 -0.042 0.000 0.247 143 V C 2.411 178.604 176.094 0.165 0.000 1.051 143 V CA 2.060 64.482 62.300 0.203 0.000 1.036 143 V CB -0.632 31.319 31.823 0.213 0.000 0.654 143 V HN 0.578 nan 8.190 nan 0.000 0.451 144 L N 0.393 121.704 121.223 0.146 0.000 2.012 144 L HA -0.208 4.107 4.340 -0.042 0.000 0.210 144 L C 2.408 179.338 176.870 0.100 0.000 1.073 144 L CA 2.061 56.985 54.840 0.139 0.000 0.748 144 L CB -0.739 41.423 42.059 0.172 0.000 0.891 144 L HN 0.228 nan 8.230 nan 0.000 0.431 145 K N -0.764 119.686 120.400 0.084 0.000 2.032 145 K HA -0.162 4.132 4.320 -0.042 0.000 0.209 145 K C 2.089 178.721 176.600 0.053 0.000 1.048 145 K CA 1.808 58.117 56.287 0.038 0.000 0.927 145 K CB -0.393 32.100 32.500 -0.013 0.000 0.712 145 K HN 0.331 nan 8.250 nan 0.000 0.441 146 L N 0.832 122.114 121.223 0.098 0.000 2.083 146 L HA -0.192 4.123 4.340 -0.042 0.000 0.209 146 L C 2.299 179.222 176.870 0.088 0.000 1.083 146 L CA 1.035 55.956 54.840 0.135 0.000 0.752 146 L CB -0.412 41.758 42.059 0.186 0.000 0.899 146 L HN 0.183 nan 8.230 nan 0.000 0.433 147 L N -0.864 120.414 121.223 0.091 0.000 2.083 147 L HA -0.204 4.110 4.340 -0.042 0.000 0.209 147 L C 2.786 179.672 176.870 0.026 0.000 1.083 147 L CA 0.936 55.816 54.840 0.067 0.000 0.752 147 L CB -0.444 41.668 42.059 0.089 0.000 0.899 147 L HN 0.352 nan 8.230 nan 0.000 0.433 148 Q N -0.321 119.490 119.800 0.020 0.000 2.172 148 Q HA -0.058 4.256 4.340 -0.042 0.000 0.200 148 Q C 2.283 178.256 176.000 -0.044 0.000 0.964 148 Q CA 1.311 57.108 55.803 -0.011 0.000 0.855 148 Q CB -0.005 28.727 28.738 -0.010 0.000 0.918 148 Q HN 0.560 nan 8.270 nan 0.000 0.444 149 I N -0.299 120.240 120.570 -0.053 0.000 2.233 149 I HA -0.192 3.953 4.170 -0.042 0.000 0.243 149 I C 2.098 178.112 176.117 -0.172 0.000 1.093 149 I CA 0.810 62.036 61.300 -0.122 0.000 1.380 149 I CB -0.029 37.889 38.000 -0.136 0.000 1.067 149 I HN -0.065 nan 8.210 nan 0.000 0.413 150 V N -0.640 119.192 119.914 -0.136 0.000 2.725 150 V HA -0.011 4.084 4.120 -0.042 0.000 0.247 150 V C 1.155 177.196 176.094 -0.088 0.000 1.058 150 V CA 0.270 62.486 62.300 -0.140 0.000 1.080 150 V CB -0.594 31.177 31.823 -0.085 0.000 0.713 150 V HN 0.489 nan 8.190 nan 0.000 0.465 151 R N 0.141 120.610 120.500 -0.052 0.000 3.205 151 R HA -0.144 4.171 4.340 -0.042 0.000 0.249 151 R C -2.376 173.909 176.300 -0.024 0.000 0.937 151 R CA 0.344 56.423 56.100 -0.035 0.000 0.641 151 R CB -1.389 28.880 30.300 -0.052 0.000 1.114 151 R HN 0.420 nan 8.270 nan 0.000 0.451 152 P HA 0.075 nan 4.420 nan 0.000 0.276 152 P C -0.202 177.108 177.300 0.017 0.000 1.244 152 P CA -0.204 62.905 63.100 0.015 0.000 0.801 152 P CB 0.719 32.447 31.700 0.045 0.000 1.006 153 D N 0.747 121.161 120.400 0.024 0.000 2.183 153 D HA -0.027 4.587 4.640 -0.042 0.000 0.203 153 D C 0.526 176.832 176.300 0.011 0.000 0.969 153 D CA 1.286 55.298 54.000 0.019 0.000 0.842 153 D CB 0.462 41.277 40.800 0.026 0.000 0.957 153 D HN 0.393 nan 8.370 nan 0.000 0.484 154 R N -0.139 120.380 120.500 0.031 0.000 2.698 154 R HA 0.556 4.871 4.340 -0.042 0.000 0.275 154 R C -1.338 174.937 176.300 -0.043 0.000 1.001 154 R CA -0.613 55.449 56.100 -0.065 0.000 0.896 154 R CB 3.231 33.461 30.300 -0.118 0.000 1.218 154 R HN -0.171 nan 8.270 nan 0.000 0.462 155 V N 3.345 123.143 119.914 -0.193 0.000 2.656 155 V HA 0.612 4.707 4.120 -0.042 0.000 0.307 155 V C -1.621 174.282 176.094 -0.319 0.000 1.051 155 V CA -0.647 61.595 62.300 -0.096 0.000 0.893 155 V CB 1.568 33.408 31.823 0.029 0.000 0.999 155 V HN 0.572 nan 8.190 nan 0.000 0.426 156 F N 6.703 126.506 119.950 -0.244 0.000 2.444 156 F HA 0.745 5.287 4.527 0.025 0.000 0.342 156 F C -0.416 175.127 175.800 -0.429 0.000 1.121 156 F CA -0.603 57.285 58.000 -0.187 0.000 0.997 156 F CB 1.654 40.596 39.000 -0.096 0.000 1.130 156 F HN 0.333 nan 8.300 nan 0.000 0.454 157 F N 0.513 120.569 119.950 0.176 0.000 2.576 157 F HA 0.650 5.139 4.527 -0.062 0.000 0.313 157 F C 0.594 176.475 175.800 0.135 0.000 1.078 157 F CA -1.319 56.765 58.000 0.141 0.000 0.921 157 F CB 1.792 40.839 39.000 0.078 0.000 1.232 157 F HN 0.550 nan 8.300 nan 0.000 0.459 158 G N 0.805 109.798 108.800 0.322 0.000 2.527 158 G HA2 0.215 4.150 3.960 -0.042 0.000 0.248 158 G HA3 0.215 4.150 3.960 -0.042 0.000 0.248 158 G C 0.336 175.369 174.900 0.222 0.000 1.231 158 G CA -0.325 44.911 45.100 0.227 0.000 0.838 158 G HN 0.838 nan 8.290 nan 0.000 0.570 159 E N 0.165 120.483 120.200 0.196 0.000 2.427 159 E HA -0.073 4.252 4.350 -0.042 0.000 0.196 159 E C 2.144 178.885 176.600 0.235 0.000 1.028 159 E CA -0.057 56.486 56.400 0.238 0.000 0.864 159 E CB 0.209 30.046 29.700 0.228 0.000 0.813 159 E HN 0.488 nan 8.360 nan 0.000 0.514 160 K N 1.532 122.037 120.400 0.175 0.000 2.032 160 K HA -0.145 4.150 4.320 -0.042 0.000 0.209 160 K C 0.161 176.870 176.600 0.182 0.000 1.048 160 K CA 1.129 57.504 56.287 0.146 0.000 0.927 160 K CB -0.021 32.544 32.500 0.109 0.000 0.712 160 K HN 0.060 nan 8.250 nan 0.000 0.441 161 D N 0.930 121.448 120.400 0.198 0.000 2.631 161 D HA -0.035 4.580 4.640 -0.042 0.000 0.227 161 D C 0.498 176.913 176.300 0.193 0.000 1.146 161 D CA -0.084 54.041 54.000 0.210 0.000 1.009 161 D CB 0.101 41.030 40.800 0.215 0.000 1.057 161 D HN 0.195 nan 8.370 nan 0.000 0.509 162 Y N 1.869 122.219 120.300 0.082 0.000 2.200 162 Y HA -0.240 4.284 4.550 -0.044 0.000 0.290 162 Y C 2.491 178.383 175.900 -0.014 0.000 1.137 162 Y CA 1.739 59.861 58.100 0.036 0.000 1.163 162 Y CB 0.219 38.702 38.460 0.037 0.000 0.988 162 Y HN 0.205 nan 8.280 nan 0.000 0.518 163 Q N 0.055 119.895 119.800 0.067 0.000 2.096 163 Q HA -0.324 3.991 4.340 -0.042 0.000 0.204 163 Q C 2.403 178.206 176.000 -0.328 0.000 0.982 163 Q CA 2.076 57.798 55.803 -0.135 0.000 0.850 163 Q CB -0.276 28.441 28.738 -0.035 0.000 0.901 163 Q HN 0.699 nan 8.270 nan 0.000 0.422 164 Q N -0.065 119.664 119.800 -0.119 0.000 2.061 164 Q HA -0.223 4.091 4.340 -0.042 0.000 0.204 164 Q C 2.168 177.972 176.000 -0.327 0.000 0.984 164 Q CA 1.643 57.371 55.803 -0.125 0.000 0.846 164 Q CB -0.214 28.606 28.738 0.136 0.000 0.902 164 Q HN 0.460 nan 8.270 nan 0.000 0.421 165 L N 0.196 121.226 121.223 -0.321 0.000 2.012 165 L HA -0.153 4.161 4.340 -0.042 0.000 0.210 165 L C 2.201 178.819 176.870 -0.421 0.000 1.073 165 L CA 1.558 56.164 54.840 -0.390 0.000 0.748 165 L CB -0.711 41.178 42.059 -0.284 0.000 0.891 165 L HN 0.137 nan 8.230 nan 0.000 0.431 166 V N -0.341 119.274 119.914 -0.500 0.000 2.343 166 V HA -0.307 3.787 4.120 -0.042 0.000 0.247 166 V C 2.599 178.483 176.094 -0.350 0.000 1.051 166 V CA 2.063 64.106 62.300 -0.427 0.000 1.036 166 V CB -0.574 30.988 31.823 -0.435 0.000 0.654 166 V HN 0.458 nan 8.190 nan 0.000 0.451 167 L N -0.909 120.075 121.223 -0.397 0.000 2.141 167 L HA -0.127 4.187 4.340 -0.042 0.000 0.209 167 L C 2.280 178.962 176.870 -0.313 0.000 1.094 167 L CA 1.416 56.032 54.840 -0.373 0.000 0.763 167 L CB -0.383 41.380 42.059 -0.492 0.000 0.908 167 L HN 0.270 nan 8.230 nan 0.000 0.437 168 I N -0.694 119.670 120.570 -0.344 0.000 2.252 168 I HA -0.263 3.881 4.170 -0.042 0.000 0.245 168 I C 2.672 178.654 176.117 -0.224 0.000 1.102 168 I CA 1.118 62.232 61.300 -0.311 0.000 1.385 168 I CB -0.287 37.403 38.000 -0.517 0.000 1.064 168 I HN 0.167 nan 8.210 nan 0.000 0.414 169 R N 0.420 120.785 120.500 -0.225 0.000 2.105 169 R HA -0.198 4.117 4.340 -0.042 0.000 0.239 169 R C 2.296 178.496 176.300 -0.165 0.000 1.135 169 R CA 1.377 57.377 56.100 -0.166 0.000 0.967 169 R CB -0.374 29.828 30.300 -0.163 0.000 0.861 169 R HN 0.520 nan 8.270 nan 0.000 0.442 170 Q N 0.479 120.158 119.800 -0.203 0.000 2.050 170 Q HA -0.179 4.136 4.340 -0.042 0.000 0.202 170 Q C 2.249 178.095 176.000 -0.257 0.000 0.980 170 Q CA 1.264 56.941 55.803 -0.210 0.000 0.840 170 Q CB -0.237 28.367 28.738 -0.223 0.000 0.898 170 Q HN 0.190 nan 8.270 nan 0.000 0.424 171 L N 0.428 121.481 121.223 -0.284 0.000 1.990 171 L HA -0.214 4.100 4.340 -0.042 0.000 0.213 171 L C 2.186 178.910 176.870 -0.244 0.000 1.072 171 L CA 1.631 56.256 54.840 -0.358 0.000 0.755 171 L CB -0.597 41.330 42.059 -0.221 0.000 0.889 171 L HN -0.003 nan 8.230 nan 0.000 0.432 172 V N 0.015 119.855 119.914 -0.124 0.000 2.295 172 V HA -0.310 3.784 4.120 -0.042 0.000 0.246 172 V C 2.785 178.856 176.094 -0.038 0.000 1.049 172 V CA 1.774 64.049 62.300 -0.041 0.000 1.024 172 V CB -1.348 30.457 31.823 -0.031 0.000 0.648 172 V HN 0.657 nan 8.190 nan 0.000 0.447 173 A N -0.017 122.758 122.820 -0.075 0.000 1.858 173 A HA -0.252 4.042 4.320 -0.042 0.000 0.216 173 A C 1.979 179.535 177.584 -0.046 0.000 1.190 173 A CA 2.130 54.133 52.037 -0.057 0.000 0.617 173 A CB -0.684 18.271 19.000 -0.074 0.000 0.827 173 A HN 0.546 nan 8.150 nan 0.000 0.443 174 D N -1.128 119.200 120.400 -0.119 0.000 2.178 174 D HA -0.044 4.571 4.640 -0.042 0.000 0.202 174 D C 0.802 177.157 176.300 0.092 0.000 0.974 174 D CA 0.892 54.827 54.000 -0.109 0.000 0.841 174 D CB -0.224 40.397 40.800 -0.297 0.000 0.953 174 D HN 0.424 nan 8.370 nan 0.000 0.478 175 F N 0.105 120.044 119.950 -0.019 0.000 2.641 175 F HA 0.175 4.677 4.527 -0.042 0.000 0.302 175 F C 0.225 176.017 175.800 -0.013 0.000 1.098 175 F CA -0.824 57.168 58.000 -0.013 0.000 1.318 175 F CB -1.117 37.878 39.000 -0.009 0.000 1.035 175 F HN -0.170 nan 8.300 nan 0.000 0.551 176 N N 0.228 119.018 118.700 0.150 0.000 2.725 176 N HA -0.223 4.492 4.740 -0.042 0.000 0.249 176 N C -0.672 174.879 175.510 0.068 0.000 1.103 176 N CA 0.201 53.299 53.050 0.079 0.000 0.707 176 N CB -1.726 36.798 38.487 0.062 0.000 1.043 176 N HN 0.199 nan 8.380 nan 0.000 0.553 177 L N -0.050 121.222 121.223 0.082 0.000 2.410 177 L HA 0.155 4.470 4.340 -0.042 0.000 0.273 177 L C 0.827 177.717 176.870 0.033 0.000 1.152 177 L CA -0.006 54.873 54.840 0.065 0.000 0.855 177 L CB 0.396 42.504 42.059 0.082 0.000 1.129 177 L HN 0.095 nan 8.230 nan 0.000 0.463 178 D N 3.444 123.858 120.400 0.023 0.000 2.631 178 D HA 0.321 4.935 4.640 -0.042 0.000 0.227 178 D C -0.978 175.326 176.300 0.008 0.000 1.146 178 D CA 0.154 54.161 54.000 0.011 0.000 1.009 178 D CB 0.466 41.269 40.800 0.005 0.000 1.057 178 D HN 0.169 nan 8.370 nan 0.000 0.509 179 V N 1.150 121.068 119.914 0.007 0.000 2.932 179 V HA 0.740 4.835 4.120 -0.042 0.000 0.307 179 V C -1.247 174.838 176.094 -0.016 0.000 1.147 179 V CA -0.798 61.502 62.300 0.001 0.000 0.951 179 V CB 2.000 33.834 31.823 0.018 0.000 1.031 179 V HN 0.371 nan 8.190 nan 0.000 0.426 180 A N 5.277 128.073 122.820 -0.040 0.000 2.289 180 A HA 0.735 5.029 4.320 -0.042 0.000 0.298 180 A C -0.528 176.990 177.584 -0.110 0.000 1.208 180 A CA -0.368 51.627 52.037 -0.069 0.000 0.845 180 A CB 1.010 19.962 19.000 -0.080 0.000 1.125 180 A HN 1.097 nan 8.150 nan 0.000 0.517 181 V N 3.837 123.701 119.914 -0.083 0.000 2.406 181 V HA 0.279 4.374 4.120 -0.042 0.000 0.272 181 V C -0.073 175.942 176.094 -0.131 0.000 1.043 181 V CA -0.272 61.987 62.300 -0.068 0.000 0.915 181 V CB 1.125 32.943 31.823 -0.009 0.000 0.988 181 V HN 0.577 nan 8.190 nan 0.000 0.466 182 V N 4.532 124.294 119.914 -0.253 0.000 2.357 182 V HA 0.619 4.713 4.120 -0.042 0.000 0.284 182 V C 0.757 176.825 176.094 -0.043 0.000 1.018 182 V CA -0.399 61.745 62.300 -0.261 0.000 0.841 182 V CB 1.534 32.949 31.823 -0.680 0.000 0.991 182 V HN 0.930 nan 8.190 nan 0.000 0.437 183 G N 3.758 112.582 108.800 0.040 0.000 2.338 183 G HA2 0.556 4.490 3.960 -0.042 0.000 0.298 183 G HA3 0.556 4.490 3.960 -0.042 0.000 0.298 183 G C -0.776 174.206 174.900 0.138 0.000 1.140 183 G CA -0.314 44.857 45.100 0.117 0.000 0.860 183 G HN 0.533 nan 8.290 nan 0.000 0.470 184 V N 4.785 124.804 119.914 0.175 0.000 2.417 184 V HA 0.315 4.409 4.120 -0.042 0.000 0.291 184 V C -1.976 174.199 176.094 0.135 0.000 1.024 184 V CA -1.690 60.708 62.300 0.163 0.000 0.861 184 V CB 2.082 34.019 31.823 0.190 0.000 0.985 184 V HN 0.588 nan 8.190 nan 0.000 0.436 185 P HA 0.068 nan 4.420 nan 0.000 0.266 185 P C 0.060 177.409 177.300 0.081 0.000 1.195 185 P CA 0.110 63.263 63.100 0.088 0.000 0.768 185 P CB 0.134 31.873 31.700 0.065 0.000 0.838 186 T N 2.438 117.037 114.554 0.074 0.000 2.871 186 T HA 0.078 4.403 4.350 -0.042 0.000 0.296 186 T C 0.466 175.190 174.700 0.040 0.000 0.998 186 T CA -0.088 62.048 62.100 0.060 0.000 1.162 186 T CB -0.170 68.728 68.868 0.050 0.000 0.947 186 T HN 0.059 nan 8.240 nan 0.000 0.536 187 V N 5.912 125.848 119.914 0.037 0.000 2.614 187 V HA 0.314 4.408 4.120 -0.042 0.000 0.291 187 V C 0.716 176.807 176.094 -0.006 0.000 1.049 187 V CA -0.122 62.191 62.300 0.022 0.000 1.038 187 V CB 0.662 32.506 31.823 0.035 0.000 0.980 187 V HN 0.735 nan 8.190 nan 0.000 0.481 188 R N 2.508 123.004 120.500 -0.007 0.000 2.807 188 R HA 0.472 4.787 4.340 -0.042 0.000 0.276 188 R C -0.609 175.677 176.300 -0.023 0.000 0.979 188 R CA -0.968 55.119 56.100 -0.021 0.000 0.928 188 R CB 1.876 32.169 30.300 -0.011 0.000 1.191 188 R HN 0.629 nan 8.270 nan 0.000 0.471 189 E N 0.705 120.885 120.200 -0.033 0.000 2.410 189 E HA 0.004 4.329 4.350 -0.042 0.000 0.255 189 E C 0.899 177.488 176.600 -0.018 0.000 1.194 189 E CA 0.227 56.610 56.400 -0.027 0.000 0.955 189 E CB 0.640 30.319 29.700 -0.035 0.000 0.988 189 E HN 0.770 nan 8.360 nan 0.000 0.461 190 A N 1.806 124.618 122.820 -0.015 0.000 1.986 190 A HA -0.226 4.068 4.320 -0.042 0.000 0.220 190 A C 1.358 178.935 177.584 -0.012 0.000 1.171 190 A CA 2.180 54.210 52.037 -0.011 0.000 0.640 190 A CB -0.439 18.555 19.000 -0.009 0.000 0.811 190 A HN 0.607 nan 8.150 nan 0.000 0.451 191 D N -2.726 117.666 120.400 -0.014 0.000 2.340 191 D HA 0.286 4.901 4.640 -0.042 0.000 0.220 191 D C 1.162 177.453 176.300 -0.014 0.000 1.039 191 D CA 1.103 55.094 54.000 -0.014 0.000 0.866 191 D CB -0.318 40.473 40.800 -0.015 0.000 0.913 191 D HN 0.796 nan 8.370 nan 0.000 0.523 192 G N 0.049 108.841 108.800 -0.014 0.000 2.238 192 G HA2 -0.236 3.699 3.960 -0.042 0.000 0.217 192 G HA3 -0.236 3.699 3.960 -0.042 0.000 0.217 192 G C -0.023 174.866 174.900 -0.018 0.000 0.996 192 G CA -0.066 45.026 45.100 -0.013 0.000 0.632 192 G HN 0.438 nan 8.290 nan 0.000 0.503 193 L N 2.512 123.720 121.223 -0.025 0.000 2.513 193 L HA 0.655 4.970 4.340 -0.042 0.000 0.272 193 L C 1.034 177.878 176.870 -0.044 0.000 1.187 193 L CA 0.322 55.142 54.840 -0.033 0.000 0.895 193 L CB 0.272 42.308 42.059 -0.039 0.000 1.147 193 L HN 1.006 nan 8.230 nan 0.000 0.483 194 A N 6.950 129.745 122.820 -0.041 0.000 2.511 194 A HA 0.300 4.594 4.320 -0.042 0.000 0.242 194 A C 0.458 177.980 177.584 -0.104 0.000 1.069 194 A CA -0.503 51.504 52.037 -0.050 0.000 0.763 194 A CB -0.148 18.836 19.000 -0.026 0.000 1.001 194 A HN 0.768 nan 8.150 nan 0.000 0.498 195 M N 1.828 121.336 119.600 -0.154 0.000 2.250 195 M HA 0.227 4.682 4.480 -0.042 0.000 0.337 195 M C 0.572 176.616 176.300 -0.426 0.000 1.161 195 M CA 0.916 56.004 55.300 -0.353 0.000 1.088 195 M CB 0.161 32.495 32.600 -0.444 0.000 1.639 195 M HN 0.846 nan 8.290 nan 0.000 0.447 196 S N 0.513 115.910 115.700 -0.506 0.000 2.558 196 S HA 0.304 4.749 4.470 -0.042 0.000 0.277 196 S C 0.579 175.106 174.600 -0.122 0.000 1.143 196 S CA -0.124 57.941 58.200 -0.224 0.000 0.865 196 S CB 1.075 64.236 63.200 -0.064 0.000 1.102 196 S HN 0.775 nan 8.310 nan 0.000 0.454 197 S N 2.893 118.673 115.700 0.134 0.000 2.547 197 S HA 0.033 4.478 4.470 -0.042 0.000 0.235 197 S C 1.331 175.853 174.600 -0.131 0.000 0.980 197 S CA 0.536 58.775 58.200 0.065 0.000 0.941 197 S CB -0.239 63.019 63.200 0.096 0.000 0.763 197 S HN 0.593 nan 8.310 nan 0.000 0.532 198 R N 1.521 121.987 120.500 -0.057 0.000 2.280 198 R HA 0.352 4.666 4.340 -0.042 0.000 0.195 198 R C 1.389 177.629 176.300 -0.100 0.000 0.935 198 R CA 0.200 56.285 56.100 -0.025 0.000 1.033 198 R CB -0.699 29.678 30.300 0.129 0.000 0.964 198 R HN 0.385 nan 8.270 nan 0.000 0.489 199 N N 1.052 119.674 118.700 -0.130 0.000 2.289 199 N HA -0.165 4.549 4.740 -0.042 0.000 0.184 199 N C 1.373 176.788 175.510 -0.158 0.000 1.016 199 N CA 0.963 53.945 53.050 -0.114 0.000 0.872 199 N CB -0.151 38.267 38.487 -0.116 0.000 0.973 199 N HN 0.382 nan 8.380 nan 0.000 0.433 200 R N -0.338 119.980 120.500 -0.303 0.000 2.241 200 R HA -0.103 4.211 4.340 -0.042 0.000 0.224 200 R C 0.491 176.609 176.300 -0.304 0.000 1.101 200 R CA 1.089 56.978 56.100 -0.352 0.000 0.995 200 R CB -0.524 29.480 30.300 -0.493 0.000 0.870 200 R HN 0.242 nan 8.270 nan 0.000 0.463 201 Y N 1.211 121.495 120.300 -0.027 0.000 2.461 201 Y HA 0.332 4.857 4.550 -0.043 0.000 0.277 201 Y C 0.427 176.314 175.900 -0.020 0.000 1.182 201 Y CA -0.703 57.383 58.100 -0.024 0.000 1.276 201 Y CB 0.167 38.613 38.460 -0.025 0.000 1.087 201 Y HN -0.088 nan 8.280 nan 0.000 0.519 202 L N 2.292 123.559 121.223 0.072 0.000 2.281 202 L HA 0.211 4.525 4.340 -0.042 0.000 0.285 202 L C 0.150 177.036 176.870 0.026 0.000 1.074 202 L CA -0.833 54.031 54.840 0.040 0.000 0.817 202 L CB 0.350 42.414 42.059 0.008 0.000 1.168 202 L HN 0.169 nan 8.230 nan 0.000 0.434 203 D N 3.714 124.131 120.400 0.028 0.000 2.384 203 D HA 0.118 4.732 4.640 -0.042 0.000 0.244 203 D C -1.947 174.357 176.300 0.006 0.000 1.251 203 D CA -1.773 52.237 54.000 0.017 0.000 0.961 203 D CB 0.286 41.096 40.800 0.017 0.000 1.116 203 D HN 0.134 nan 8.370 nan 0.000 0.484 204 P HA -0.168 nan 4.420 nan 0.000 0.216 204 P C 1.204 178.503 177.300 -0.003 0.000 1.153 204 P CA 2.629 65.728 63.100 -0.002 0.000 0.858 204 P CB -0.090 31.609 31.700 -0.002 0.000 0.789 205 A N -0.548 122.272 122.820 -0.001 0.000 1.873 205 A HA -0.256 4.038 4.320 -0.042 0.000 0.215 205 A C 2.240 179.823 177.584 -0.002 0.000 1.186 205 A CA 1.642 53.678 52.037 -0.002 0.000 0.616 205 A CB -1.305 17.695 19.000 -0.001 0.000 0.823 205 A HN 0.192 nan 8.150 nan 0.000 0.442 206 Q N -1.247 118.554 119.800 0.001 0.000 2.119 206 Q HA -0.182 4.133 4.340 -0.042 0.000 0.201 206 Q C 2.319 178.317 176.000 -0.003 0.000 0.972 206 Q CA 1.521 57.325 55.803 0.001 0.000 0.847 206 Q CB -0.159 28.584 28.738 0.008 0.000 0.903 206 Q HN 0.549 nan 8.270 nan 0.000 0.433 207 R N 1.106 121.603 120.500 -0.005 0.000 2.081 207 R HA -0.120 4.195 4.340 -0.042 0.000 0.235 207 R C 1.905 178.198 176.300 -0.012 0.000 1.131 207 R CA 1.750 57.843 56.100 -0.011 0.000 0.960 207 R CB -0.742 29.549 30.300 -0.014 0.000 0.856 207 R HN 0.244 nan 8.270 nan 0.000 0.436 208 A N 0.123 122.937 122.820 -0.010 0.000 1.902 208 A HA 0.011 4.306 4.320 -0.042 0.000 0.217 208 A C 2.368 179.945 177.584 -0.010 0.000 1.181 208 A CA 1.738 53.769 52.037 -0.010 0.000 0.623 208 A CB -1.041 17.954 19.000 -0.008 0.000 0.818 208 A HN 0.484 nan 8.150 nan 0.000 0.443 209 A N -0.292 122.523 122.820 -0.009 0.000 1.969 209 A HA 0.260 4.555 4.320 -0.042 0.000 0.218 209 A C 2.385 179.962 177.584 -0.012 0.000 1.169 209 A CA 1.646 53.678 52.037 -0.010 0.000 0.635 209 A CB -0.840 18.155 19.000 -0.008 0.000 0.810 209 A HN 1.059 nan 8.150 nan 0.000 0.445 210 A N -0.562 122.250 122.820 -0.013 0.000 2.070 210 A HA -0.009 4.285 4.320 -0.042 0.000 0.220 210 A C 2.135 179.708 177.584 -0.018 0.000 1.159 210 A CA 1.446 53.473 52.037 -0.017 0.000 0.656 210 A CB -0.918 18.071 19.000 -0.018 0.000 0.800 210 A HN 0.712 nan 8.150 nan 0.000 0.453 211 V N -0.194 119.710 119.914 -0.016 0.000 2.688 211 V HA -0.228 3.866 4.120 -0.042 0.000 0.256 211 V C 2.659 178.744 176.094 -0.014 0.000 1.084 211 V CA 1.997 64.288 62.300 -0.016 0.000 1.103 211 V CB -0.753 31.062 31.823 -0.014 0.000 0.688 211 V HN 0.625 nan 8.190 nan 0.000 0.480 212 A N -0.520 122.292 122.820 -0.014 0.000 2.024 212 A HA -0.161 4.134 4.320 -0.042 0.000 0.220 212 A C 2.015 179.591 177.584 -0.013 0.000 1.164 212 A CA 1.988 54.018 52.037 -0.012 0.000 0.643 212 A CB -0.478 18.514 19.000 -0.012 0.000 0.806 212 A HN 0.529 nan 8.150 nan 0.000 0.451 213 L N 0.467 121.679 121.223 -0.018 0.000 2.005 213 L HA -0.163 4.152 4.340 -0.042 0.000 0.207 213 L C 3.050 179.912 176.870 -0.014 0.000 1.072 213 L CA 2.411 57.239 54.840 -0.021 0.000 0.744 213 L CB -0.742 41.300 42.059 -0.028 0.000 0.895 213 L HN 0.555 nan 8.230 nan 0.000 0.433 214 S N -0.896 114.797 115.700 -0.012 0.000 2.387 214 S HA -0.086 4.359 4.470 -0.042 0.000 0.226 214 S C 2.143 176.743 174.600 0.001 0.000 1.026 214 S CA 0.664 58.860 58.200 -0.006 0.000 0.972 214 S CB -0.738 62.457 63.200 -0.008 0.000 0.814 214 S HN 0.304 nan 8.310 nan 0.000 0.477 215 A N 2.308 125.127 122.820 -0.002 0.000 1.902 215 A HA 0.261 4.556 4.320 -0.042 0.000 0.217 215 A C 2.545 180.134 177.584 0.008 0.000 1.181 215 A CA 1.811 53.849 52.037 0.001 0.000 0.623 215 A CB -1.506 17.492 19.000 -0.005 0.000 0.818 215 A HN 0.834 nan 8.150 nan 0.000 0.443 216 A N -0.166 122.657 122.820 0.004 0.000 1.877 216 A HA -0.052 4.243 4.320 -0.042 0.000 0.216 216 A C 2.188 179.780 177.584 0.014 0.000 1.186 216 A CA 1.531 53.572 52.037 0.007 0.000 0.620 216 A CB -0.656 18.344 19.000 0.000 0.000 0.822 216 A HN 0.475 nan 8.150 nan 0.000 0.443 217 L N -0.121 121.108 121.223 0.009 0.000 2.017 217 L HA -0.182 4.132 4.340 -0.042 0.000 0.208 217 L C 3.059 179.944 176.870 0.025 0.000 1.073 217 L CA 1.951 56.796 54.840 0.008 0.000 0.745 217 L CB -1.086 40.971 42.059 -0.004 0.000 0.894 217 L HN 0.675 nan 8.230 nan 0.000 0.432 218 T N -2.586 111.994 114.554 0.043 0.000 2.821 218 T HA -0.072 4.253 4.350 -0.042 0.000 0.267 218 T C 1.974 176.774 174.700 0.168 0.000 1.046 218 T CA 0.845 63.006 62.100 0.102 0.000 1.139 218 T CB -0.327 68.594 68.868 0.088 0.000 0.871 218 T HN 0.290 nan 8.240 nan 0.000 0.454 219 A N 2.235 125.110 122.820 0.090 0.000 1.883 219 A HA 0.233 4.527 4.320 -0.042 0.000 0.217 219 A C 2.893 180.534 177.584 0.095 0.000 1.186 219 A CA 2.228 54.315 52.037 0.084 0.000 0.624 219 A CB -1.563 17.461 19.000 0.040 0.000 0.822 219 A HN 0.803 nan 8.150 nan 0.000 0.444 220 A N -0.165 122.690 122.820 0.058 0.000 1.883 220 A HA 0.072 4.367 4.320 -0.042 0.000 0.217 220 A C 2.525 180.123 177.584 0.024 0.000 1.186 220 A CA 2.447 54.506 52.037 0.036 0.000 0.624 220 A CB -1.118 17.892 19.000 0.017 0.000 0.822 220 A HN 1.191 nan 8.150 nan 0.000 0.444 221 A N -1.391 121.432 122.820 0.006 0.000 1.933 221 A HA -0.196 4.098 4.320 -0.042 0.000 0.218 221 A C 2.030 179.508 177.584 -0.176 0.000 1.175 221 A CA 1.594 53.573 52.037 -0.096 0.000 0.628 221 A CB -0.845 18.066 19.000 -0.148 0.000 0.814 221 A HN 0.728 nan 8.150 nan 0.000 0.444 222 H N -1.134 117.933 119.070 -0.005 0.000 2.448 222 H HA 0.151 4.682 4.556 -0.041 0.000 0.292 222 H C 2.457 177.816 175.328 0.052 0.000 1.035 222 H CA 0.965 57.019 56.048 0.010 0.000 1.349 222 H CB -0.128 29.634 29.762 0.001 0.000 1.425 222 H HN 0.543 nan 8.280 nan 0.000 0.539 223 A N 1.320 124.223 122.820 0.138 0.000 2.070 223 A HA -0.015 4.280 4.320 -0.042 0.000 0.220 223 A C 2.508 180.134 177.584 0.070 0.000 1.159 223 A CA 1.103 53.197 52.037 0.096 0.000 0.656 223 A CB -0.482 18.559 19.000 0.067 0.000 0.800 223 A HN 0.394 nan 8.150 nan 0.000 0.453 224 A N -0.056 122.792 122.820 0.047 0.000 2.172 224 A HA 0.010 4.305 4.320 -0.042 0.000 0.216 224 A C 2.216 179.825 177.584 0.043 0.000 1.154 224 A CA 1.873 53.925 52.037 0.026 0.000 0.701 224 A CB -1.208 17.790 19.000 -0.005 0.000 0.789 224 A HN 0.744 nan 8.150 nan 0.000 0.465 225 T N -2.671 111.933 114.554 0.082 0.000 2.881 225 T HA 0.048 4.373 4.350 -0.042 0.000 0.270 225 T C 1.524 176.258 174.700 0.057 0.000 1.068 225 T CA 1.387 63.547 62.100 0.101 0.000 1.131 225 T CB -0.315 68.670 68.868 0.195 0.000 0.871 225 T HN 0.567 nan 8.240 nan 0.000 0.479 226 A N 0.734 123.583 122.820 0.049 0.000 2.308 226 A HA 0.675 4.969 4.320 -0.042 0.000 0.217 226 A C 1.245 178.842 177.584 0.021 0.000 1.216 226 A CA 0.267 52.322 52.037 0.029 0.000 0.864 226 A CB -0.629 18.388 19.000 0.029 0.000 0.902 226 A HN 1.353 nan 8.150 nan 0.000 0.499 227 G N -2.643 106.170 108.800 0.022 0.000 2.479 227 G HA2 0.325 4.260 3.960 -0.042 0.000 0.686 227 G HA3 0.325 4.260 3.960 -0.042 0.000 0.686 227 G C 0.714 175.622 174.900 0.013 0.000 1.295 227 G CA -0.222 44.886 45.100 0.015 0.000 0.922 227 G HN 1.155 nan 8.290 nan 0.000 0.582 228 A N -0.762 122.064 122.820 0.009 0.000 1.902 228 A HA 0.018 4.313 4.320 -0.042 0.000 0.217 228 A C 2.307 179.896 177.584 0.010 0.000 1.181 228 A CA 2.730 54.772 52.037 0.007 0.000 0.623 228 A CB -0.542 18.461 19.000 0.005 0.000 0.818 228 A HN 1.299 nan 8.150 nan 0.000 0.443 229 Q N -0.119 119.687 119.800 0.010 0.000 2.084 229 Q HA -0.075 4.240 4.340 -0.042 0.000 0.202 229 Q C 2.066 178.074 176.000 0.014 0.000 0.978 229 Q CA 2.226 58.036 55.803 0.011 0.000 0.844 229 Q CB -0.581 28.163 28.738 0.010 0.000 0.898 229 Q HN 0.569 nan 8.270 nan 0.000 0.426 230 A N 0.191 123.020 122.820 0.016 0.000 1.902 230 A HA -0.077 4.217 4.320 -0.042 0.000 0.217 230 A C 2.284 179.881 177.584 0.023 0.000 1.181 230 A CA 1.916 53.965 52.037 0.020 0.000 0.623 230 A CB -1.233 17.781 19.000 0.024 0.000 0.818 230 A HN 0.526 nan 8.150 nan 0.000 0.443 231 A N -0.267 122.566 122.820 0.021 0.000 1.858 231 A HA -0.062 4.232 4.320 -0.042 0.000 0.216 231 A C 2.198 179.793 177.584 0.018 0.000 1.190 231 A CA 1.567 53.616 52.037 0.021 0.000 0.617 231 A CB -0.687 18.320 19.000 0.012 0.000 0.827 231 A HN 0.464 nan 8.150 nan 0.000 0.443 232 L N -0.537 120.696 121.223 0.016 0.000 2.046 232 L HA -0.194 4.120 4.340 -0.042 0.000 0.208 232 L C 2.038 178.918 176.870 0.017 0.000 1.077 232 L CA 1.477 56.328 54.840 0.017 0.000 0.747 232 L CB -0.582 41.487 42.059 0.017 0.000 0.896 232 L HN 0.314 nan 8.230 nan 0.000 0.432 233 D N -0.086 120.324 120.400 0.017 0.000 2.178 233 D HA -0.110 4.505 4.640 -0.042 0.000 0.202 233 D C 2.217 178.527 176.300 0.016 0.000 0.974 233 D CA 1.309 55.318 54.000 0.015 0.000 0.841 233 D CB -0.026 40.782 40.800 0.014 0.000 0.953 233 D HN 0.298 nan 8.370 nan 0.000 0.478 234 A N 1.088 123.919 122.820 0.020 0.000 1.877 234 A HA -0.031 4.263 4.320 -0.042 0.000 0.216 234 A C 2.314 179.909 177.584 0.018 0.000 1.186 234 A CA 2.136 54.186 52.037 0.021 0.000 0.620 234 A CB -0.767 18.252 19.000 0.031 0.000 0.822 234 A HN 0.224 nan 8.150 nan 0.000 0.443 235 A N -0.190 122.641 122.820 0.018 0.000 1.877 235 A HA -0.174 4.121 4.320 -0.042 0.000 0.216 235 A C 2.187 179.777 177.584 0.010 0.000 1.186 235 A CA 2.215 54.261 52.037 0.014 0.000 0.620 235 A CB -0.473 18.535 19.000 0.014 0.000 0.822 235 A HN 0.469 nan 8.150 nan 0.000 0.443 236 R N 0.204 120.711 120.500 0.012 0.000 2.091 236 R HA -0.068 4.246 4.340 -0.042 0.000 0.238 236 R C 2.150 178.454 176.300 0.007 0.000 1.136 236 R CA 2.015 58.121 56.100 0.010 0.000 0.959 236 R CB -0.902 29.406 30.300 0.012 0.000 0.856 236 R HN 0.404 nan 8.270 nan 0.000 0.437 237 A N -0.347 122.478 122.820 0.008 0.000 1.908 237 A HA -0.115 4.180 4.320 -0.042 0.000 0.218 237 A C 2.335 179.921 177.584 0.004 0.000 1.181 237 A CA 1.866 53.907 52.037 0.006 0.000 0.627 237 A CB -0.734 18.270 19.000 0.008 0.000 0.818 237 A HN 0.197 nan 8.150 nan 0.000 0.445 238 V N -0.036 119.880 119.914 0.004 0.000 2.358 238 V HA -0.237 3.858 4.120 -0.042 0.000 0.246 238 V C 2.554 178.647 176.094 -0.002 0.000 1.047 238 V CA 1.904 64.205 62.300 0.001 0.000 1.035 238 V CB -0.781 31.043 31.823 0.002 0.000 0.658 238 V HN 0.559 nan 8.190 nan 0.000 0.452 239 L N -0.211 121.010 121.223 -0.003 0.000 2.083 239 L HA -0.178 4.136 4.340 -0.042 0.000 0.209 239 L C 2.303 179.169 176.870 -0.006 0.000 1.083 239 L CA 1.469 56.304 54.840 -0.007 0.000 0.752 239 L CB -0.716 41.337 42.059 -0.009 0.000 0.899 239 L HN 0.311 nan 8.230 nan 0.000 0.433 240 D N 0.213 120.612 120.400 -0.002 0.000 2.218 240 D HA -0.126 4.489 4.640 -0.042 0.000 0.204 240 D C 2.061 178.360 176.300 -0.002 0.000 0.976 240 D CA 1.326 55.326 54.000 -0.001 0.000 0.853 240 D CB 0.055 40.856 40.800 0.001 0.000 0.939 240 D HN 0.315 nan 8.370 nan 0.000 0.481 241 A N -0.094 122.725 122.820 -0.002 0.000 2.238 241 A HA 0.397 4.692 4.320 -0.042 0.000 0.208 241 A C 1.082 178.664 177.584 -0.004 0.000 1.177 241 A CA 0.419 52.455 52.037 -0.002 0.000 0.804 241 A CB 0.003 19.002 19.000 -0.002 0.000 0.823 241 A HN 0.151 nan 8.150 nan 0.000 0.482 242 A N 1.531 124.348 122.820 -0.005 0.000 2.274 242 A HA 0.614 4.909 4.320 -0.042 0.000 0.309 242 A C -2.619 174.961 177.584 -0.007 0.000 1.226 242 A CA -1.770 50.263 52.037 -0.007 0.000 0.853 242 A CB 0.264 19.259 19.000 -0.009 0.000 1.146 242 A HN 0.189 nan 8.150 nan 0.000 0.518 243 P HA 0.272 nan 4.420 nan 0.000 0.276 243 P C 0.723 178.019 177.300 -0.006 0.000 1.264 243 P CA 1.095 64.192 63.100 -0.005 0.000 0.769 243 P CB 0.708 32.405 31.700 -0.005 0.000 0.840 244 G N 2.280 111.076 108.800 -0.006 0.000 2.176 244 G HA2 -0.189 3.745 3.960 -0.042 0.000 0.252 244 G HA3 -0.189 3.745 3.960 -0.042 0.000 0.252 244 G C -0.101 174.793 174.900 -0.009 0.000 1.024 244 G CA -0.237 44.859 45.100 -0.007 0.000 0.755 244 G HN 0.515 nan 8.290 nan 0.000 0.507 245 V N 0.651 120.558 119.914 -0.012 0.000 2.364 245 V HA 0.699 4.794 4.120 -0.042 0.000 0.272 245 V C 0.678 176.761 176.094 -0.018 0.000 1.036 245 V CA -0.023 62.267 62.300 -0.017 0.000 0.880 245 V CB 1.421 33.233 31.823 -0.019 0.000 0.991 245 V HN 1.107 nan 8.190 nan 0.000 0.460 246 A N 5.739 128.546 122.820 -0.022 0.000 2.273 246 A HA 0.684 4.979 4.320 -0.042 0.000 0.320 246 A C -0.368 177.196 177.584 -0.034 0.000 1.358 246 A CA -0.450 51.574 52.037 -0.021 0.000 0.910 246 A CB 0.736 19.726 19.000 -0.016 0.000 1.159 246 A HN 0.614 nan 8.150 nan 0.000 0.526 247 V N 3.080 122.975 119.914 -0.032 0.000 2.555 247 V HA 0.033 4.127 4.120 -0.042 0.000 0.286 247 V C 1.169 177.237 176.094 -0.043 0.000 1.044 247 V CA 0.372 62.642 62.300 -0.050 0.000 1.026 247 V CB 1.182 32.985 31.823 -0.033 0.000 0.981 247 V HN 1.049 nan 8.190 nan 0.000 0.480 248 D N 3.238 123.583 120.400 -0.091 0.000 2.214 248 D HA 0.021 4.636 4.640 -0.042 0.000 0.217 248 D C 0.102 176.433 176.300 0.053 0.000 0.973 248 D CA 1.266 55.240 54.000 -0.044 0.000 0.880 248 D CB 0.339 41.079 40.800 -0.100 0.000 1.031 248 D HN 0.626 nan 8.370 nan 0.000 0.468 249 Y N -1.438 118.870 120.300 0.013 0.000 2.571 249 Y HA 0.616 5.140 4.550 -0.044 0.000 0.341 249 Y C -1.751 174.156 175.900 0.013 0.000 1.076 249 Y CA -1.727 56.381 58.100 0.014 0.000 1.029 249 Y CB 0.996 39.467 38.460 0.019 0.000 1.308 249 Y HN -0.140 nan 8.280 nan 0.000 0.461 250 L N 2.335 123.708 121.223 0.250 0.000 2.491 250 L HA 0.631 4.945 4.340 -0.042 0.000 0.267 250 L C -1.558 175.411 176.870 0.167 0.000 0.971 250 L CA -0.183 54.761 54.840 0.173 0.000 0.857 250 L CB 1.813 43.913 42.059 0.069 0.000 1.226 250 L HN 0.868 nan 8.230 nan 0.000 0.408 251 E N 4.069 124.374 120.200 0.175 0.000 2.292 251 E HA 0.455 4.780 4.350 -0.042 0.000 0.272 251 E C -1.796 174.834 176.600 0.050 0.000 0.881 251 E CA -0.980 55.471 56.400 0.085 0.000 0.754 251 E CB 2.934 32.654 29.700 0.034 0.000 1.201 251 E HN 0.469 nan 8.360 nan 0.000 0.425 252 L N 3.462 124.699 121.223 0.022 0.000 2.280 252 L HA 0.462 4.776 4.340 -0.042 0.000 0.287 252 L C -0.876 175.992 176.870 -0.003 0.000 1.023 252 L CA 0.010 54.853 54.840 0.005 0.000 0.819 252 L CB 0.594 42.654 42.059 0.003 0.000 1.212 252 L HN 0.467 nan 8.230 nan 0.000 0.420 253 R N 2.489 122.985 120.500 -0.007 0.000 2.912 253 R HA 0.371 4.685 4.340 -0.042 0.000 0.262 253 R C -1.090 175.209 176.300 -0.001 0.000 1.057 253 R CA -1.152 54.945 56.100 -0.004 0.000 0.981 253 R CB 1.452 31.753 30.300 0.001 0.000 1.201 253 R HN 0.681 nan 8.270 nan 0.000 0.484 254 D N 0.651 121.053 120.400 0.003 0.000 2.443 254 D HA -0.067 4.547 4.640 -0.042 0.000 0.234 254 D C 1.456 177.778 176.300 0.036 0.000 1.172 254 D CA 0.116 54.122 54.000 0.010 0.000 0.878 254 D CB 0.711 41.515 40.800 0.005 0.000 1.204 254 D HN 0.505 nan 8.370 nan 0.000 0.453 255 I N 0.083 120.681 120.570 0.046 0.000 2.423 255 I HA 0.029 4.174 4.170 -0.042 0.000 0.254 255 I C 1.750 177.968 176.117 0.168 0.000 1.151 255 I CA 1.354 62.722 61.300 0.113 0.000 1.421 255 I CB -0.417 37.640 38.000 0.095 0.000 1.079 255 I HN 0.361 nan 8.210 nan 0.000 0.431 256 G N 0.661 109.502 108.800 0.068 0.000 2.985 256 G HA2 0.273 4.207 3.960 -0.042 0.000 0.209 256 G HA3 0.273 4.207 3.960 -0.042 0.000 0.209 256 G C 1.091 175.989 174.900 -0.004 0.000 1.165 256 G CA 0.077 45.185 45.100 0.015 0.000 0.776 256 G HN 0.517 nan 8.290 nan 0.000 0.541 257 L N -1.589 119.656 121.223 0.035 0.000 4.555 257 L HA -0.214 4.100 4.340 -0.042 0.000 0.431 257 L C 1.563 178.414 176.870 -0.033 0.000 1.136 257 L CA 0.274 55.119 54.840 0.008 0.000 0.972 257 L CB -1.942 40.119 42.059 0.004 0.000 1.999 257 L HN 0.349 nan 8.230 nan 0.000 0.900 258 G N 0.081 108.860 108.800 -0.034 0.000 2.606 258 G HA2 0.562 4.496 3.960 -0.042 0.000 0.262 258 G HA3 0.562 4.496 3.960 -0.042 0.000 0.262 258 G C -1.971 172.909 174.900 -0.034 0.000 1.394 258 G CA -0.129 44.944 45.100 -0.046 0.000 1.044 258 G HN 0.106 nan 8.290 nan 0.000 0.553 259 P HA 0.226 nan 4.420 nan 0.000 0.228 259 P C -0.771 176.516 177.300 -0.021 0.000 1.748 259 P CA 0.478 63.562 63.100 -0.027 0.000 0.909 259 P CB -0.266 31.418 31.700 -0.027 0.000 1.882 260 M N 1.695 121.284 119.600 -0.018 0.000 2.446 260 M HA 0.430 4.885 4.480 -0.042 0.000 0.294 260 M C -2.548 173.745 176.300 -0.011 0.000 1.158 260 M CA -2.252 53.040 55.300 -0.014 0.000 0.899 260 M CB 3.302 35.894 32.600 -0.013 0.000 1.687 260 M HN -0.151 nan 8.290 nan 0.000 0.455 261 P HA 0.205 nan 4.420 nan 0.000 0.274 261 P C -1.049 176.248 177.300 -0.006 0.000 1.237 261 P CA -0.675 62.421 63.100 -0.007 0.000 0.793 261 P CB 0.589 32.286 31.700 -0.006 0.000 0.977 262 L N 2.179 123.399 121.223 -0.005 0.000 2.534 262 L HA 0.084 4.398 4.340 -0.042 0.000 0.271 262 L C -0.268 176.600 176.870 -0.004 0.000 1.178 262 L CA 0.878 55.715 54.840 -0.004 0.000 0.907 262 L CB -1.070 40.986 42.059 -0.005 0.000 1.164 262 L HN 0.327 nan 8.230 nan 0.000 0.482 263 N N 4.294 122.992 118.700 -0.003 0.000 2.727 263 N HA 0.480 5.195 4.740 -0.042 0.000 0.252 263 N C 0.571 176.080 175.510 -0.003 0.000 1.283 263 N CA 0.148 53.196 53.050 -0.002 0.000 0.782 263 N CB 1.252 39.738 38.487 -0.002 0.000 1.199 263 N HN 0.915 nan 8.380 nan 0.000 0.520 264 G N 0.483 109.281 108.800 -0.003 0.000 2.417 264 G HA2 -0.298 3.637 3.960 -0.042 0.000 0.233 264 G HA3 -0.298 3.637 3.960 -0.042 0.000 0.233 264 G C 0.109 175.005 174.900 -0.008 0.000 1.103 264 G CA 0.128 45.226 45.100 -0.003 0.000 0.647 264 G HN 0.462 nan 8.290 nan 0.000 0.512 265 S N 0.821 116.516 115.700 -0.008 0.000 2.596 265 S HA 0.709 5.153 4.470 -0.042 0.000 0.318 265 S C 0.331 174.923 174.600 -0.014 0.000 1.097 265 S CA 0.148 58.340 58.200 -0.012 0.000 1.080 265 S CB 1.612 64.808 63.200 -0.006 0.000 0.991 265 S HN 1.375 nan 8.310 nan 0.000 0.471 266 G N 1.623 110.406 108.800 -0.029 0.000 2.730 266 G HA2 0.766 4.700 3.960 -0.042 0.000 0.289 266 G HA3 0.766 4.700 3.960 -0.042 0.000 0.289 266 G C -1.472 173.383 174.900 -0.075 0.000 1.341 266 G CA -0.819 44.260 45.100 -0.035 0.000 0.932 266 G HN 0.482 nan 8.290 nan 0.000 0.481 267 R N -0.776 119.667 120.500 -0.095 0.000 2.561 267 R HA 0.608 4.922 4.340 -0.042 0.000 0.297 267 R C -1.513 174.719 176.300 -0.114 0.000 0.969 267 R CA -0.697 55.290 56.100 -0.190 0.000 0.879 267 R CB 1.590 31.660 30.300 -0.383 0.000 1.178 267 R HN 0.454 nan 8.270 nan 0.000 0.445 268 L N 5.362 126.523 121.223 -0.104 0.000 2.272 268 L HA 0.580 4.895 4.340 -0.042 0.000 0.289 268 L C -1.683 175.174 176.870 -0.021 0.000 1.032 268 L CA -0.292 54.525 54.840 -0.039 0.000 0.810 268 L CB 1.112 43.155 42.059 -0.027 0.000 1.205 268 L HN 0.611 nan 8.230 nan 0.000 0.422 269 L N 5.842 127.098 121.223 0.055 0.000 2.346 269 L HA 0.758 5.072 4.340 -0.042 0.000 0.276 269 L C -0.550 176.430 176.870 0.183 0.000 1.006 269 L CA -0.567 54.355 54.840 0.137 0.000 0.817 269 L CB 1.953 44.153 42.059 0.235 0.000 1.272 269 L HN 0.421 nan 8.230 nan 0.000 0.421 270 V N 1.860 121.815 119.914 0.069 0.000 2.876 270 V HA 0.961 5.055 4.120 -0.042 0.000 0.312 270 V C -1.124 174.779 176.094 -0.320 0.000 1.085 270 V CA -0.273 61.967 62.300 -0.100 0.000 0.945 270 V CB 2.021 33.805 31.823 -0.066 0.000 1.017 270 V HN 0.874 nan 8.190 nan 0.000 0.428 271 A N 4.652 127.062 122.820 -0.684 0.000 2.393 271 A HA 1.042 5.336 4.320 -0.042 0.000 0.306 271 A C -0.558 176.810 177.584 -0.360 0.000 1.050 271 A CA 0.015 51.713 52.037 -0.565 0.000 0.724 271 A CB 1.785 20.254 19.000 -0.886 0.000 1.248 271 A HN 2.101 nan 8.150 nan 0.000 0.424 272 A N 1.969 124.673 122.820 -0.194 0.000 2.587 272 A HA 0.842 5.137 4.320 -0.042 0.000 0.293 272 A C -0.700 176.839 177.584 -0.075 0.000 1.087 272 A CA -0.721 51.244 52.037 -0.120 0.000 0.692 272 A CB 1.306 20.252 19.000 -0.089 0.000 1.291 272 A HN 0.799 nan 8.150 nan 0.000 0.407 273 R N 0.128 120.597 120.500 -0.052 0.000 2.393 273 R HA 0.609 4.924 4.340 -0.042 0.000 0.310 273 R C -1.623 174.665 176.300 -0.021 0.000 0.968 273 R CA -0.546 55.536 56.100 -0.030 0.000 0.867 273 R CB 1.427 31.712 30.300 -0.025 0.000 1.124 273 R HN 0.486 nan 8.270 nan 0.000 0.450 274 L N 3.129 124.346 121.223 -0.010 0.000 2.324 274 L HA 0.358 4.673 4.340 -0.042 0.000 0.274 274 L C 0.943 177.814 176.870 0.002 0.000 1.012 274 L CA 0.285 55.123 54.840 -0.004 0.000 0.859 274 L CB 1.510 43.569 42.059 -0.000 0.000 1.224 274 L HN 0.973 nan 8.230 nan 0.000 0.429 275 G N 2.375 111.173 108.800 -0.003 0.000 2.596 275 G HA2 -0.416 3.519 3.960 -0.042 0.000 0.304 275 G HA3 -0.416 3.519 3.960 -0.042 0.000 0.304 275 G C 0.836 175.731 174.900 -0.009 0.000 1.189 275 G CA 0.651 45.749 45.100 -0.004 0.000 0.986 275 G HN 0.658 nan 8.290 nan 0.000 0.548 276 T N -1.896 112.650 114.554 -0.014 0.000 3.107 276 T HA 0.404 4.729 4.350 -0.042 0.000 0.249 276 T C 0.990 175.679 174.700 -0.018 0.000 1.096 276 T CA 1.495 63.580 62.100 -0.025 0.000 1.012 276 T CB 0.070 68.908 68.868 -0.049 0.000 0.977 276 T HN 0.747 nan 8.240 nan 0.000 0.527 277 T N 2.980 117.538 114.554 0.006 0.000 2.729 277 T HA 0.387 4.711 4.350 -0.042 0.000 0.296 277 T C -0.195 174.518 174.700 0.022 0.000 0.928 277 T CA -0.532 61.592 62.100 0.039 0.000 1.045 277 T CB 1.113 70.032 68.868 0.086 0.000 0.902 277 T HN 0.266 nan 8.240 nan 0.000 0.500 278 R N 3.780 124.293 120.500 0.021 0.000 2.229 278 R HA 0.532 4.846 4.340 -0.042 0.000 0.328 278 R C -0.865 175.437 176.300 0.004 0.000 1.009 278 R CA -0.475 55.623 56.100 -0.003 0.000 0.864 278 R CB 0.332 30.625 30.300 -0.012 0.000 1.085 278 R HN 0.575 nan 8.270 nan 0.000 0.453 279 L N 5.591 126.802 121.223 -0.020 0.000 2.334 279 L HA 0.553 4.868 4.340 -0.042 0.000 0.273 279 L C -0.587 176.258 176.870 -0.042 0.000 1.013 279 L CA -0.984 53.846 54.840 -0.017 0.000 0.816 279 L CB 1.710 43.757 42.059 -0.020 0.000 1.278 279 L HN 0.468 nan 8.230 nan 0.000 0.431 280 L N 1.385 122.600 121.223 -0.014 0.000 2.341 280 L HA 0.705 5.020 4.340 -0.042 0.000 0.267 280 L C -1.131 175.744 176.870 0.007 0.000 1.009 280 L CA -0.582 54.254 54.840 -0.007 0.000 0.819 280 L CB 2.139 44.231 42.059 0.055 0.000 1.323 280 L HN 0.527 nan 8.230 nan 0.000 0.425 281 D N 0.545 120.950 120.400 0.009 0.000 2.653 281 D HA 0.453 5.067 4.640 -0.042 0.000 0.258 281 D C -1.821 174.493 176.300 0.024 0.000 1.252 281 D CA -0.347 53.663 54.000 0.017 0.000 0.777 281 D CB 2.506 43.303 40.800 -0.005 0.000 1.339 281 D HN 0.717 nan 8.370 nan 0.000 0.422 282 N N 0.141 118.846 118.700 0.008 0.000 2.823 282 N HA 0.652 5.366 4.740 -0.042 0.000 0.251 282 N C -1.770 173.697 175.510 -0.072 0.000 1.392 282 N CA -0.770 52.259 53.050 -0.035 0.000 0.864 282 N CB 1.648 40.101 38.487 -0.055 0.000 1.481 282 N HN 0.411 nan 8.380 nan 0.000 0.508 283 I N -0.358 120.144 120.570 -0.114 0.000 2.913 283 I HA 0.725 4.870 4.170 -0.042 0.000 0.302 283 I C -0.929 175.096 176.117 -0.153 0.000 1.246 283 I CA -1.098 60.137 61.300 -0.107 0.000 1.010 283 I CB 2.092 40.057 38.000 -0.059 0.000 1.259 283 I HN 0.963 nan 8.210 nan 0.000 0.434 284 A N 7.003 129.743 122.820 -0.135 0.000 2.477 284 A HA 0.547 4.841 4.320 -0.042 0.000 0.246 284 A C -0.713 176.810 177.584 -0.101 0.000 1.078 284 A CA 0.125 52.087 52.037 -0.124 0.000 0.770 284 A CB 0.044 18.991 19.000 -0.088 0.000 1.011 284 A HN 0.455 nan 8.150 nan 0.000 0.494 285 I N 2.223 122.739 120.570 -0.089 0.000 2.466 285 I HA 0.345 4.489 4.170 -0.042 0.000 0.289 285 I C -0.570 175.511 176.117 -0.059 0.000 1.026 285 I CA -0.496 60.760 61.300 -0.073 0.000 1.078 285 I CB 1.786 39.752 38.000 -0.057 0.000 1.249 285 I HN 0.600 nan 8.210 nan 0.000 0.429 286 E N 5.943 126.107 120.200 -0.060 0.000 2.151 286 E HA 0.441 4.765 4.350 -0.042 0.000 0.275 286 E C -0.447 176.139 176.600 -0.023 0.000 0.936 286 E CA -0.765 55.612 56.400 -0.038 0.000 0.777 286 E CB 2.557 32.233 29.700 -0.041 0.000 1.108 286 E HN 0.274 nan 8.360 nan 0.000 0.401 287 I N 1.332 121.896 120.570 -0.010 0.000 2.325 287 I HA 0.197 4.342 4.170 -0.042 0.000 0.291 287 I C 1.302 177.426 176.117 0.011 0.000 1.019 287 I CA 0.135 61.435 61.300 0.000 0.000 1.302 287 I CB 0.401 38.401 38.000 -0.001 0.000 1.401 287 I HN 0.775 nan 8.210 nan 0.000 0.485 288 G N 4.593 113.407 108.800 0.023 0.000 2.221 288 G HA2 -0.217 3.717 3.960 -0.042 0.000 0.265 288 G HA3 -0.217 3.717 3.960 -0.042 0.000 0.265 288 G C 0.228 175.158 174.900 0.049 0.000 1.041 288 G CA 0.066 45.185 45.100 0.033 0.000 0.807 288 G HN 0.600 nan 8.290 nan 0.000 0.502 289 T N -0.208 114.382 114.554 0.061 0.000 2.881 289 T HA 0.565 4.890 4.350 -0.042 0.000 0.291 289 T C -0.731 174.038 174.700 0.116 0.000 0.990 289 T CA -0.431 61.712 62.100 0.072 0.000 0.976 289 T CB 1.619 70.501 68.868 0.023 0.000 0.970 289 T HN 0.415 nan 8.240 nan 0.000 0.438 290 F N 0.000 119.942 119.950 -0.014 0.000 2.286 290 F HA 0.000 4.502 4.527 -0.041 0.000 0.279 290 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 290 F CB 0.000 39.005 39.000 0.009 0.000 1.145 290 F HN 0.000 nan 8.300 nan 0.000 0.574