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 2qbf_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.913 174.900 0.021 0.000 0.946 1 G CA 0.000 45.115 45.100 0.025 0.000 0.502 2 Q N 0.854 120.667 119.800 0.023 0.000 3.224 2 Q HA 0.816 5.156 4.340 0.000 0.000 0.357 2 Q C -0.609 175.398 176.000 0.012 0.000 0.848 2 Q CA -0.975 54.836 55.803 0.014 0.000 0.841 2 Q CB 0.478 29.221 28.738 0.008 0.000 1.776 2 Q HN 0.696 nan 8.270 nan 0.000 0.406 3 K N -0.510 119.886 120.400 -0.008 0.000 7.076 3 K HA -0.073 4.247 4.320 0.000 0.000 0.747 3 K C -1.027 175.555 176.600 -0.030 0.000 2.505 3 K CA 0.150 56.417 56.287 -0.033 0.000 1.814 3 K CB -0.905 31.580 32.500 -0.025 0.000 2.142 3 K HN 0.372 nan 8.250 nan 0.000 0.274 4 V N 3.641 123.523 119.914 -0.053 0.000 2.834 4 V HA 0.104 4.224 4.120 0.000 0.000 0.301 4 V C 0.327 176.426 176.094 0.009 0.000 1.066 4 V CA -0.213 62.077 62.300 -0.016 0.000 1.052 4 V CB 1.133 32.934 31.823 -0.035 0.000 1.021 4 V HN 0.655 nan 8.190 nan 0.000 0.480 5 H N 7.899 126.941 119.070 -0.045 0.000 3.138 5 H HA 0.158 4.714 4.556 0.000 0.000 0.275 5 H C -1.377 173.901 175.328 -0.084 0.000 0.997 5 H CA -1.038 54.979 56.048 -0.051 0.000 1.460 5 H CB 1.153 30.930 29.762 0.026 0.000 1.524 5 H HN 0.570 nan 8.280 nan 0.000 0.532 6 P HA -0.168 nan 4.420 nan 0.000 0.226 6 P C 0.567 177.905 177.300 0.063 0.000 1.146 6 P CA 1.198 64.324 63.100 0.044 0.000 0.773 6 P CB 0.432 32.139 31.700 0.012 0.000 0.772 7 N N 0.088 118.835 118.700 0.079 0.000 2.428 7 N HA 0.004 4.744 4.740 0.000 0.000 0.181 7 N C 2.157 177.518 175.510 -0.248 0.000 1.028 7 N CA 1.206 54.191 53.050 -0.109 0.000 0.877 7 N CB -0.858 37.526 38.487 -0.172 0.000 1.064 7 N HN -0.068 nan 8.380 nan 0.000 0.434 8 G N 0.472 109.073 108.800 -0.331 0.000 2.432 8 G HA2 -0.199 3.761 3.960 0.000 0.000 0.219 8 G HA3 -0.199 3.761 3.960 0.000 0.000 0.219 8 G C 1.388 176.191 174.900 -0.163 0.000 1.135 8 G CA 0.734 45.682 45.100 -0.252 0.000 0.767 8 G HN 0.379 nan 8.290 nan 0.000 0.550 9 I N -0.223 120.285 120.570 -0.103 0.000 2.830 9 I HA 0.106 4.276 4.170 0.000 0.000 0.263 9 I C 2.155 178.211 176.117 -0.100 0.000 1.230 9 I CA 0.607 61.859 61.300 -0.080 0.000 1.480 9 I CB 0.069 38.032 38.000 -0.061 0.000 1.095 9 I HN 0.019 nan 8.210 nan 0.000 0.455 10 R N -0.956 119.463 120.500 -0.135 0.000 2.508 10 R HA 0.288 4.628 4.340 0.000 0.000 0.300 10 R C 1.731 177.879 176.300 -0.253 0.000 0.970 10 R CA -0.122 55.893 56.100 -0.141 0.000 1.102 10 R CB 0.121 30.367 30.300 -0.091 0.000 1.246 10 R HN 0.299 nan 8.270 nan 0.000 0.539 11 L N -0.102 120.889 121.223 -0.387 0.000 2.263 11 L HA -0.142 4.198 4.340 0.000 0.000 0.216 11 L C 2.020 178.353 176.870 -0.894 0.000 1.111 11 L CA 1.553 55.921 54.840 -0.787 0.000 0.773 11 L CB -0.222 41.264 42.059 -0.955 0.000 0.906 11 L HN 0.375 nan 8.230 nan 0.000 0.439 12 G N -0.317 108.253 108.800 -0.383 0.000 2.545 12 G HA2 0.086 4.046 3.960 0.000 0.000 0.212 12 G HA3 0.086 4.046 3.960 0.000 0.000 0.212 12 G C 0.759 175.632 174.900 -0.045 0.000 1.144 12 G CA 0.166 45.198 45.100 -0.114 0.000 0.813 12 G HN 0.211 nan 8.290 nan 0.000 0.531 13 I N -1.839 118.684 120.570 -0.077 0.000 2.730 13 I HA 0.499 4.669 4.170 0.000 0.000 0.298 13 I C 1.209 177.300 176.117 -0.044 0.000 1.089 13 I CA -0.653 60.628 61.300 -0.031 0.000 1.041 13 I CB 1.360 39.354 38.000 -0.009 0.000 1.235 13 I HN 0.732 nan 8.210 nan 0.000 0.423 14 V N 0.552 120.457 119.914 -0.014 0.000 1.878 14 V HA -0.297 3.823 4.120 0.000 0.000 0.079 14 V C -0.186 175.893 176.094 -0.025 0.000 0.474 14 V CA 2.386 64.683 62.300 -0.006 0.000 1.423 14 V CB -2.395 29.435 31.823 0.012 0.000 1.673 14 V HN 1.084 nan 8.190 nan 0.000 0.860 15 K N 1.572 121.930 120.400 -0.070 0.000 2.601 15 K HA 0.709 5.029 4.320 0.000 0.000 0.249 15 K C -2.629 173.875 176.600 -0.158 0.000 0.966 15 K CA -1.312 54.911 56.287 -0.106 0.000 0.827 15 K CB 2.628 35.045 32.500 -0.139 0.000 1.178 15 K HN 0.438 nan 8.250 nan 0.000 0.437 16 P HA 0.176 nan 4.420 nan 0.000 0.278 16 P C -0.077 177.212 177.300 -0.019 0.000 1.258 16 P CA -0.579 62.530 63.100 0.015 0.000 0.811 16 P CB 0.800 32.549 31.700 0.082 0.000 1.063 17 W N 1.060 122.357 121.300 -0.005 0.000 1.671 17 W HA 0.024 4.684 4.660 0.000 0.000 0.407 17 W C 1.073 177.599 176.519 0.013 0.000 1.867 17 W CA 0.248 57.586 57.345 -0.012 0.000 2.059 17 W CB -0.081 29.356 29.460 -0.038 0.000 1.469 17 W HN 0.397 nan 8.180 nan 0.000 0.776 18 N N -1.155 117.731 118.700 0.310 0.000 2.145 18 N HA 0.028 4.769 4.740 0.000 0.000 0.219 18 N C -0.927 174.718 175.510 0.225 0.000 1.266 18 N CA 0.174 53.352 53.050 0.213 0.000 0.902 18 N CB 0.667 39.250 38.487 0.161 0.000 1.078 18 N HN -0.031 nan 8.380 nan 0.000 0.513 19 S N -0.155 115.674 115.700 0.215 0.000 2.440 19 S HA 0.118 4.589 4.470 0.000 0.000 0.142 19 S C -0.691 173.804 174.600 -0.176 0.000 1.578 19 S CA -0.596 57.739 58.200 0.226 0.000 1.260 19 S CB 0.901 64.335 63.200 0.389 0.000 1.407 19 S HN 0.098 nan 8.310 nan 0.000 0.392 20 T N 4.368 118.904 114.554 -0.031 0.000 2.723 20 T HA 0.567 4.917 4.350 0.000 0.000 0.297 20 T C -0.742 173.943 174.700 -0.025 0.000 0.925 20 T CA -0.198 61.786 62.100 -0.194 0.000 1.030 20 T CB -0.073 68.776 68.868 -0.031 0.000 0.905 20 T HN 0.648 nan 8.240 nan 0.000 0.502 21 W N 3.731 125.002 121.300 -0.048 0.000 3.700 21 W HA 0.371 5.031 4.660 0.000 0.000 0.279 21 W C -1.949 174.583 176.519 0.021 0.000 1.270 21 W CA -1.927 55.416 57.345 -0.003 0.000 1.216 21 W CB -0.018 29.421 29.460 -0.035 0.000 1.292 21 W HN 0.458 nan 8.180 nan 0.000 0.557 22 F N 2.602 122.689 119.950 0.229 0.000 2.440 22 F HA 0.606 5.133 4.527 0.000 0.000 0.323 22 F C 0.263 176.277 175.800 0.357 0.000 1.192 22 F CA 1.092 59.202 58.000 0.184 0.000 1.252 22 F CB 1.129 40.197 39.000 0.113 0.000 1.214 22 F HN 0.575 nan 8.300 nan 0.000 0.578 23 A N 3.238 126.006 122.820 -0.086 0.000 2.549 23 A HA 0.261 4.581 4.320 0.000 0.000 0.306 23 A C -1.658 175.954 177.584 0.048 0.000 1.053 23 A CA -0.924 51.231 52.037 0.197 0.000 0.892 23 A CB 0.352 19.603 19.000 0.419 0.000 1.329 23 A HN 0.591 nan 8.150 nan 0.000 0.388 24 N N 2.826 121.607 118.700 0.135 0.000 2.719 24 N HA 0.335 5.075 4.740 0.000 0.000 0.243 24 N C 0.973 176.541 175.510 0.096 0.000 1.104 24 N CA 1.095 54.199 53.050 0.090 0.000 0.981 24 N CB 0.641 39.230 38.487 0.170 0.000 1.290 24 N HN 0.807 nan 8.380 nan 0.000 0.513 25 T N 1.421 116.017 114.554 0.070 0.000 12.649 25 T HA -0.462 3.888 4.350 0.000 0.000 0.419 25 T C 1.755 176.529 174.700 0.123 0.000 1.441 25 T CA 2.711 64.848 62.100 0.061 0.000 2.377 25 T CB -0.956 67.910 68.868 -0.004 0.000 2.839 25 T HN 0.697 nan 8.240 nan 0.000 0.764 26 K N 2.972 123.423 120.400 0.085 0.000 2.137 26 K HA -0.295 4.025 4.320 0.000 0.000 0.216 26 K C 1.579 178.233 176.600 0.091 0.000 1.052 26 K CA 2.732 59.064 56.287 0.076 0.000 0.939 26 K CB -0.442 32.095 32.500 0.063 0.000 0.724 26 K HN 0.731 nan 8.250 nan 0.000 0.465 27 E N -1.020 119.250 120.200 0.116 0.000 2.526 27 E HA 0.148 4.498 4.350 0.000 0.000 0.208 27 E C 1.447 178.124 176.600 0.129 0.000 0.997 27 E CA -0.183 56.271 56.400 0.090 0.000 0.961 27 E CB -0.542 29.188 29.700 0.050 0.000 1.030 27 E HN 0.334 nan 8.360 nan 0.000 0.483 28 F N 2.261 122.255 119.950 0.075 0.000 2.095 28 F HA -0.144 4.383 4.527 0.000 0.000 0.298 28 F C 2.292 178.174 175.800 0.136 0.000 1.104 28 F CA 1.783 59.875 58.000 0.152 0.000 1.232 28 F CB -0.254 38.793 39.000 0.078 0.000 0.987 28 F HN 0.149 nan 8.300 nan 0.000 0.475 29 A N 0.187 123.212 122.820 0.342 0.000 1.892 29 A HA -0.278 4.042 4.320 0.000 0.000 0.218 29 A C 1.750 179.399 177.584 0.109 0.000 1.188 29 A CA 2.408 54.576 52.037 0.219 0.000 0.631 29 A CB -1.191 17.895 19.000 0.143 0.000 0.822 29 A HN 0.514 nan 8.150 nan 0.000 0.447 30 D N -0.212 120.224 120.400 0.061 0.000 2.117 30 D HA -0.114 4.526 4.640 0.000 0.000 0.198 30 D C 1.761 178.024 176.300 -0.062 0.000 0.982 30 D CA 1.083 55.087 54.000 0.006 0.000 0.828 30 D CB -0.309 40.487 40.800 -0.006 0.000 0.967 30 D HN 0.315 nan 8.370 nan 0.000 0.464 31 N N 0.321 118.931 118.700 -0.149 0.000 2.137 31 N HA -0.126 4.614 4.740 0.000 0.000 0.190 31 N C 1.765 177.083 175.510 -0.320 0.000 1.017 31 N CA 0.571 53.375 53.050 -0.410 0.000 0.859 31 N CB -0.251 37.770 38.487 -0.777 0.000 1.002 31 N HN 0.248 nan 8.380 nan 0.000 0.428 32 L N 0.370 121.556 121.223 -0.061 0.000 2.072 32 L HA -0.159 4.181 4.340 0.000 0.000 0.205 32 L C 2.015 178.948 176.870 0.105 0.000 1.079 32 L CA 1.025 55.926 54.840 0.102 0.000 0.752 32 L CB -0.346 41.807 42.059 0.157 0.000 0.906 32 L HN 0.053 nan 8.230 nan 0.000 0.436 33 D N -0.308 120.138 120.400 0.076 0.000 2.106 33 D HA -0.220 4.420 4.640 0.000 0.000 0.191 33 D C 2.338 178.734 176.300 0.160 0.000 0.997 33 D CA 1.807 55.884 54.000 0.129 0.000 0.834 33 D CB 0.002 40.851 40.800 0.082 0.000 0.956 33 D HN 0.322 nan 8.370 nan 0.000 0.448 34 S N 0.029 115.753 115.700 0.040 0.000 2.353 34 S HA -0.224 4.246 4.470 0.000 0.000 0.222 34 S C 1.789 176.400 174.600 0.019 0.000 1.035 34 S CA 1.753 59.954 58.200 0.001 0.000 1.025 34 S CB -0.668 62.475 63.200 -0.095 0.000 0.902 34 S HN 0.123 nan 8.310 nan 0.000 0.440 35 D N 0.709 121.110 120.400 0.001 0.000 2.149 35 D HA -0.091 4.549 4.640 0.000 0.000 0.194 35 D C 1.445 177.829 176.300 0.140 0.000 1.001 35 D CA 1.410 55.444 54.000 0.058 0.000 0.849 35 D CB -0.491 40.391 40.800 0.136 0.000 0.939 35 D HN 0.507 nan 8.370 nan 0.000 0.449 36 F N 1.371 121.344 119.950 0.038 0.000 2.084 36 F HA -0.071 4.456 4.527 0.000 0.000 0.296 36 F C 2.006 177.835 175.800 0.050 0.000 1.111 36 F CA 1.342 59.371 58.000 0.049 0.000 1.224 36 F CB -0.155 38.874 39.000 0.048 0.000 0.991 36 F HN -0.216 nan 8.300 nan 0.000 0.471 37 K N 0.205 120.589 120.400 -0.027 0.000 2.020 37 K HA -0.195 4.125 4.320 0.000 0.000 0.212 37 K C 2.087 178.669 176.600 -0.029 0.000 1.050 37 K CA 2.374 58.613 56.287 -0.081 0.000 0.929 37 K CB -0.802 31.746 32.500 0.079 0.000 0.714 37 K HN 0.402 nan 8.250 nan 0.000 0.443 38 V N -0.663 119.251 119.914 -0.000 0.000 2.490 38 V HA -0.219 3.901 4.120 0.000 0.000 0.250 38 V C 2.095 178.189 176.094 0.000 0.000 1.061 38 V CA 1.414 63.723 62.300 0.014 0.000 1.064 38 V CB -0.614 31.199 31.823 -0.017 0.000 0.670 38 V HN 0.223 nan 8.190 nan 0.000 0.461 39 R N 1.063 121.531 120.500 -0.053 0.000 2.070 39 R HA -0.186 4.154 4.340 0.000 0.000 0.233 39 R C 2.668 178.904 176.300 -0.107 0.000 1.137 39 R CA 2.209 58.273 56.100 -0.059 0.000 0.945 39 R CB -0.505 29.771 30.300 -0.039 0.000 0.845 39 R HN 0.906 nan 8.270 nan 0.000 0.430 40 Q N -0.708 118.944 119.800 -0.248 0.000 2.084 40 Q HA -0.206 4.134 4.340 0.000 0.000 0.202 40 Q C 1.718 177.613 176.000 -0.174 0.000 0.978 40 Q CA 1.576 57.217 55.803 -0.269 0.000 0.844 40 Q CB -0.590 27.868 28.738 -0.467 0.000 0.898 40 Q HN 0.290 nan 8.270 nan 0.000 0.426 41 Y N 1.238 121.447 120.300 -0.151 0.000 2.097 41 Y HA -0.194 4.356 4.550 0.000 0.000 0.282 41 Y C 2.319 178.173 175.900 -0.077 0.000 1.152 41 Y CA 1.229 59.269 58.100 -0.099 0.000 1.136 41 Y CB -0.238 38.168 38.460 -0.089 0.000 0.975 41 Y HN 0.113 nan 8.280 nan 0.000 0.498 42 L N -0.776 120.509 121.223 0.105 0.000 2.012 42 L HA -0.272 4.068 4.340 0.000 0.000 0.210 42 L C 2.200 179.078 176.870 0.013 0.000 1.073 42 L CA 2.372 57.237 54.840 0.042 0.000 0.748 42 L CB -1.660 40.409 42.059 0.016 0.000 0.891 42 L HN 0.279 nan 8.230 nan 0.000 0.431 43 T N -0.669 113.878 114.554 -0.011 0.000 2.720 43 T HA -0.247 4.103 4.350 0.000 0.000 0.268 43 T C 1.994 176.676 174.700 -0.031 0.000 1.037 43 T CA 1.535 63.619 62.100 -0.026 0.000 1.144 43 T CB -0.026 68.814 68.868 -0.047 0.000 0.864 43 T HN 0.252 nan 8.240 nan 0.000 0.444 44 K N 0.737 121.113 120.400 -0.040 0.000 2.021 44 K HA -0.041 4.279 4.320 0.000 0.000 0.205 44 K C 2.333 178.929 176.600 -0.008 0.000 1.047 44 K CA 1.166 57.429 56.287 -0.041 0.000 0.943 44 K CB -0.073 32.380 32.500 -0.078 0.000 0.725 44 K HN 0.299 nan 8.250 nan 0.000 0.439 45 E N -0.110 120.105 120.200 0.026 0.000 2.273 45 E HA -0.149 4.201 4.350 0.000 0.000 0.198 45 E C 0.141 176.748 176.600 0.011 0.000 1.002 45 E CA 0.683 57.104 56.400 0.034 0.000 0.828 45 E CB 0.228 29.964 29.700 0.060 0.000 0.747 45 E HN 0.132 nan 8.360 nan 0.000 0.491 46 L N -0.538 120.687 121.223 0.004 0.000 3.096 46 L HA 0.335 4.675 4.340 0.000 0.000 0.272 46 L C 0.959 177.823 176.870 -0.009 0.000 1.311 46 L CA -0.024 54.815 54.840 -0.003 0.000 0.943 46 L CB -0.355 41.703 42.059 -0.002 0.000 1.348 46 L HN -0.023 nan 8.230 nan 0.000 0.562 47 A N 1.682 124.494 122.820 -0.014 0.000 1.834 47 A HA -0.161 4.159 4.320 0.000 0.000 0.216 47 A C 1.849 179.421 177.584 -0.020 0.000 1.203 47 A CA 1.535 53.559 52.037 -0.022 0.000 0.621 47 A CB -0.228 18.756 19.000 -0.028 0.000 0.841 47 A HN 0.475 nan 8.150 nan 0.000 0.446 48 K N 0.765 121.155 120.400 -0.017 0.000 2.630 48 K HA 0.322 4.642 4.320 0.000 0.000 0.204 48 K C 0.958 177.552 176.600 -0.010 0.000 1.024 48 K CA 0.929 57.207 56.287 -0.014 0.000 1.157 48 K CB -0.691 31.801 32.500 -0.013 0.000 0.899 48 K HN 0.342 nan 8.250 nan 0.000 0.501 49 A N 0.585 123.400 122.820 -0.009 0.000 2.195 49 A HA 0.117 4.437 4.320 0.000 0.000 0.210 49 A C 0.387 177.969 177.584 -0.003 0.000 1.165 49 A CA 0.178 52.212 52.037 -0.005 0.000 0.806 49 A CB -0.069 18.928 19.000 -0.005 0.000 0.847 49 A HN 0.389 nan 8.150 nan 0.000 0.482 50 S N -1.236 114.461 115.700 -0.006 0.000 3.884 50 S HA -0.134 4.336 4.470 0.000 0.000 0.374 50 S C -0.114 174.488 174.600 0.004 0.000 0.971 50 S CA 0.524 58.721 58.200 -0.004 0.000 1.152 50 S CB -2.429 60.769 63.200 -0.003 0.000 0.877 50 S HN 1.363 nan 8.310 nan 0.000 0.491 51 V N 1.921 121.838 119.914 0.005 0.000 2.498 51 V HA 0.630 4.750 4.120 0.000 0.000 0.279 51 V C 1.186 177.292 176.094 0.020 0.000 1.048 51 V CA 0.712 63.024 62.300 0.020 0.000 0.967 51 V CB 1.741 33.574 31.823 0.017 0.000 0.988 51 V HN 0.769 nan 8.190 nan 0.000 0.473 52 S N 6.789 122.513 115.700 0.040 0.000 2.431 52 S HA 0.272 4.742 4.470 0.000 0.000 0.210 52 S C 1.160 175.781 174.600 0.034 0.000 1.013 52 S CA 0.020 58.233 58.200 0.021 0.000 0.920 52 S CB -0.072 63.134 63.200 0.009 0.000 0.882 52 S HN 0.775 nan 8.310 nan 0.000 0.567 53 R N 0.186 120.736 120.500 0.084 0.000 2.740 53 R HA 0.748 5.088 4.340 0.000 0.000 0.223 53 R C -1.074 175.329 176.300 0.171 0.000 1.362 53 R CA -0.477 55.690 56.100 0.112 0.000 1.069 53 R CB 0.903 31.247 30.300 0.073 0.000 1.739 53 R HN 0.487 nan 8.270 nan 0.000 0.533 54 I N 1.538 122.227 120.570 0.197 0.000 2.686 54 I HA 0.090 4.260 4.170 0.000 0.000 0.287 54 I C -1.382 174.819 176.117 0.140 0.000 1.745 54 I CA -0.470 60.911 61.300 0.135 0.000 0.782 54 I CB 0.730 38.776 38.000 0.078 0.000 1.774 54 I HN 0.240 nan 8.210 nan 0.000 0.517 55 V N 4.550 124.576 119.914 0.186 0.000 3.061 55 V HA 0.101 4.221 4.120 0.000 0.000 0.306 55 V C 0.475 176.647 176.094 0.131 0.000 1.118 55 V CA 0.753 63.157 62.300 0.173 0.000 1.231 55 V CB 0.931 32.872 31.823 0.198 0.000 0.956 55 V HN 0.384 nan 8.190 nan 0.000 0.499 56 I N 3.256 123.928 120.570 0.171 0.000 2.534 56 I HA 0.425 4.595 4.170 0.000 0.000 0.286 56 I C -0.456 175.807 176.117 0.244 0.000 1.094 56 I CA -0.349 61.049 61.300 0.164 0.000 1.055 56 I CB 1.953 40.053 38.000 0.166 0.000 1.225 56 I HN 0.646 nan 8.210 nan 0.000 0.435 57 E N 5.705 126.000 120.200 0.158 0.000 2.212 57 E HA 0.586 4.936 4.350 0.000 0.000 0.268 57 E C -0.934 175.712 176.600 0.078 0.000 0.902 57 E CA -0.954 55.557 56.400 0.186 0.000 0.779 57 E CB 2.202 31.977 29.700 0.126 0.000 1.172 57 E HN 0.413 nan 8.360 nan 0.000 0.409 58 R N 2.874 123.429 120.500 0.091 0.000 2.547 58 R HA 0.261 4.601 4.340 0.000 0.000 0.280 58 R C -2.246 174.075 176.300 0.035 0.000 1.630 58 R CA -1.303 54.772 56.100 -0.042 0.000 1.470 58 R CB 0.790 30.910 30.300 -0.300 0.000 1.178 58 R HN 0.398 nan 8.270 nan 0.000 0.591 59 P HA 0.052 nan 4.420 nan 0.000 0.333 59 P C -0.253 177.059 177.300 0.020 0.000 1.343 59 P CA -0.465 62.659 63.100 0.040 0.000 0.761 59 P CB 0.382 32.099 31.700 0.028 0.000 1.701 60 A N 0.271 123.100 122.820 0.015 0.000 2.512 60 A HA -0.024 4.296 4.320 0.000 0.000 0.278 60 A C 0.505 178.084 177.584 -0.008 0.000 1.128 60 A CA 0.253 52.294 52.037 0.007 0.000 0.818 60 A CB -1.302 17.700 19.000 0.003 0.000 1.044 60 A HN 0.388 nan 8.150 nan 0.000 0.526 61 K N 0.594 120.985 120.400 -0.015 0.000 4.430 61 K HA -0.184 4.136 4.320 0.000 0.000 0.283 61 K C 0.039 176.614 176.600 -0.041 0.000 0.845 61 K CA 1.460 57.728 56.287 -0.032 0.000 0.819 61 K CB -1.812 30.674 32.500 -0.023 0.000 1.735 61 K HN 1.792 nan 8.250 nan 0.000 0.429 62 S N -0.779 114.888 115.700 -0.056 0.000 2.678 62 S HA 0.561 5.031 4.470 0.000 0.000 0.290 62 S C -0.398 174.158 174.600 -0.073 0.000 1.047 62 S CA -1.241 56.925 58.200 -0.057 0.000 0.851 62 S CB 1.302 64.480 63.200 -0.036 0.000 1.058 62 S HN 0.223 nan 8.310 nan 0.000 0.451 63 I N 1.782 122.306 120.570 -0.076 0.000 2.498 63 I HA 0.651 4.821 4.170 0.000 0.000 0.301 63 I C 1.229 177.318 176.117 -0.047 0.000 0.984 63 I CA -1.024 60.226 61.300 -0.083 0.000 1.204 63 I CB 1.438 39.382 38.000 -0.094 0.000 1.362 63 I HN 0.817 nan 8.210 nan 0.000 0.471 64 R N 3.680 124.162 120.500 -0.029 0.000 2.038 64 R HA 0.323 4.663 4.340 0.000 0.000 0.214 64 R C -0.423 175.868 176.300 -0.015 0.000 1.249 64 R CA 0.716 56.810 56.100 -0.010 0.000 1.025 64 R CB 0.050 30.361 30.300 0.018 0.000 0.911 64 R HN 0.473 nan 8.270 nan 0.000 0.456 65 V N 0.936 120.848 119.914 -0.003 0.000 3.480 65 V HA -0.159 3.961 4.120 0.000 0.000 0.494 65 V C -1.295 174.780 176.094 -0.031 0.000 0.682 65 V CA 1.227 63.521 62.300 -0.010 0.000 2.039 65 V CB -1.393 30.415 31.823 -0.024 0.000 2.474 65 V HN 0.609 nan 8.190 nan 0.000 0.505 66 T N 6.689 121.215 114.554 -0.047 0.000 3.068 66 T HA 0.528 4.878 4.350 0.000 0.000 0.364 66 T C 0.044 174.604 174.700 -0.233 0.000 1.161 66 T CA -0.424 61.594 62.100 -0.136 0.000 1.155 66 T CB 0.507 69.288 68.868 -0.144 0.000 1.060 66 T HN 0.555 nan 8.240 nan 0.000 0.513 67 I N 3.267 123.736 120.570 -0.167 0.000 2.598 67 I HA 0.050 4.220 4.170 0.000 0.000 0.284 67 I C 0.760 176.754 176.117 -0.204 0.000 1.140 67 I CA -0.024 61.200 61.300 -0.127 0.000 1.420 67 I CB 0.349 38.314 38.000 -0.059 0.000 1.387 67 I HN 0.538 nan 8.210 nan 0.000 0.553 68 H N 4.725 123.801 119.070 0.010 0.000 2.498 68 H HA 0.127 4.683 4.556 0.000 0.000 0.239 68 H C 0.426 175.755 175.328 0.001 0.000 1.586 68 H CA -0.112 55.941 56.048 0.008 0.000 1.164 68 H CB 0.310 30.078 29.762 0.010 0.000 1.597 68 H HN 0.524 nan 8.280 nan 0.000 0.516 69 T N -0.361 114.231 114.554 0.063 0.000 2.913 69 T HA 0.280 4.630 4.350 0.000 0.000 0.297 69 T C 1.405 176.129 174.700 0.039 0.000 1.029 69 T CA 0.050 62.174 62.100 0.040 0.000 1.104 69 T CB 0.861 69.736 68.868 0.013 0.000 0.964 69 T HN 0.521 nan 8.240 nan 0.000 0.532 70 A N 5.022 127.858 122.820 0.026 0.000 2.016 70 A HA 0.175 4.495 4.320 0.000 0.000 0.217 70 A C 1.192 178.783 177.584 0.012 0.000 1.162 70 A CA 0.661 52.710 52.037 0.019 0.000 0.662 70 A CB 0.073 19.079 19.000 0.010 0.000 0.812 70 A HN 0.777 nan 8.150 nan 0.000 0.450 71 R N -0.113 120.393 120.500 0.009 0.000 2.443 71 R HA 0.215 4.555 4.340 0.000 0.000 0.287 71 R C -2.424 173.878 176.300 0.002 0.000 1.425 71 R CA -1.608 54.495 56.100 0.004 0.000 1.300 71 R CB 1.236 31.536 30.300 0.001 0.000 1.129 71 R HN 0.252 nan 8.270 nan 0.000 0.577 72 P HA -0.156 nan 4.420 nan 0.000 0.215 72 P C 1.434 178.731 177.300 -0.005 0.000 1.157 72 P CA 1.347 64.445 63.100 -0.003 0.000 0.863 72 P CB 0.288 31.988 31.700 -0.002 0.000 0.787 73 G N 0.920 109.718 108.800 -0.003 0.000 2.529 73 G HA2 -0.298 3.662 3.960 0.000 0.000 0.219 73 G HA3 -0.298 3.662 3.960 0.000 0.000 0.219 73 G C 1.532 176.429 174.900 -0.005 0.000 1.177 73 G CA 0.995 46.093 45.100 -0.004 0.000 0.773 73 G HN 0.294 nan 8.290 nan 0.000 0.573 74 I N 0.443 121.010 120.570 -0.005 0.000 2.756 74 I HA -0.003 4.167 4.170 0.000 0.000 0.262 74 I C 2.420 178.533 176.117 -0.007 0.000 1.225 74 I CA 0.550 61.847 61.300 -0.005 0.000 1.472 74 I CB 0.217 38.214 38.000 -0.005 0.000 1.094 74 I HN 0.055 nan 8.210 nan 0.000 0.454 75 V N 0.438 120.347 119.914 -0.007 0.000 2.341 75 V HA -0.132 3.988 4.120 0.000 0.000 0.240 75 V C 2.347 178.434 176.094 -0.012 0.000 1.035 75 V CA 1.209 63.504 62.300 -0.010 0.000 1.033 75 V CB -0.487 31.330 31.823 -0.011 0.000 0.678 75 V HN 0.218 nan 8.190 nan 0.000 0.464 76 I N 0.773 121.336 120.570 -0.012 0.000 2.208 76 I HA 0.037 4.208 4.170 0.000 0.000 0.245 76 I C 1.393 177.503 176.117 -0.012 0.000 1.097 76 I CA 1.694 62.986 61.300 -0.013 0.000 1.363 76 I CB -2.187 35.806 38.000 -0.012 0.000 1.051 76 I HN 0.514 nan 8.210 nan 0.000 0.413 77 G N 1.619 110.413 108.800 -0.010 0.000 2.795 77 G HA2 -0.245 3.715 3.960 0.000 0.000 0.664 77 G HA3 -0.245 3.715 3.960 0.000 0.000 0.664 77 G C -0.093 174.802 174.900 -0.009 0.000 1.381 77 G CA -0.201 44.894 45.100 -0.009 0.000 0.853 77 G HN 0.642 nan 8.290 nan 0.000 0.545 78 K N 0.348 120.743 120.400 -0.008 0.000 2.367 78 K HA 0.360 4.681 4.320 0.000 0.000 0.275 78 K C 0.612 177.207 176.600 -0.008 0.000 1.125 78 K CA 0.760 57.042 56.287 -0.007 0.000 1.133 78 K CB 0.007 32.502 32.500 -0.007 0.000 0.875 78 K HN 0.841 nan 8.250 nan 0.000 0.467 79 K N 2.185 122.580 120.400 -0.008 0.000 3.129 79 K HA -0.233 4.087 4.320 0.000 0.000 0.273 79 K C 0.618 177.212 176.600 -0.010 0.000 1.123 79 K CA 0.486 56.768 56.287 -0.008 0.000 0.800 79 K CB -2.114 30.381 32.500 -0.008 0.000 1.238 79 K HN 1.196 nan 8.250 nan 0.000 0.492 80 G N 0.602 109.396 108.800 -0.011 0.000 2.176 80 G HA2 -0.366 3.594 3.960 0.000 0.000 0.252 80 G HA3 -0.366 3.594 3.960 0.000 0.000 0.252 80 G C 0.625 175.517 174.900 -0.014 0.000 1.024 80 G CA 1.211 46.303 45.100 -0.013 0.000 0.755 80 G HN 0.748 nan 8.290 nan 0.000 0.507 81 E N -0.388 119.804 120.200 -0.013 0.000 2.051 81 E HA -0.020 4.330 4.350 0.000 0.000 0.189 81 E C 1.711 178.302 176.600 -0.015 0.000 0.979 81 E CA 1.123 57.515 56.400 -0.014 0.000 0.803 81 E CB -0.185 29.507 29.700 -0.012 0.000 0.761 81 E HN 0.297 nan 8.360 nan 0.000 0.451 82 D N 0.771 121.163 120.400 -0.014 0.000 2.084 82 D HA -0.162 4.478 4.640 0.000 0.000 0.194 82 D C 2.166 178.455 176.300 -0.018 0.000 0.990 82 D CA 1.662 55.653 54.000 -0.014 0.000 0.826 82 D CB -0.428 40.365 40.800 -0.012 0.000 0.971 82 D HN 0.171 nan 8.370 nan 0.000 0.453 83 V N 1.539 121.442 119.914 -0.018 0.000 2.380 83 V HA -0.227 3.893 4.120 0.000 0.000 0.251 83 V C 2.226 178.305 176.094 -0.026 0.000 1.063 83 V CA 1.915 64.202 62.300 -0.022 0.000 1.055 83 V CB -0.181 31.629 31.823 -0.021 0.000 0.657 83 V HN 0.037 nan 8.190 nan 0.000 0.455 84 E N 0.378 120.563 120.200 -0.024 0.000 2.058 84 E HA -0.274 4.077 4.350 0.000 0.000 0.194 84 E C 2.225 178.806 176.600 -0.032 0.000 0.997 84 E CA 2.017 58.401 56.400 -0.027 0.000 0.801 84 E CB -0.384 29.302 29.700 -0.023 0.000 0.746 84 E HN 0.743 nan 8.360 nan 0.000 0.450 85 K N 0.534 120.915 120.400 -0.031 0.000 2.001 85 K HA -0.183 4.137 4.320 0.000 0.000 0.214 85 K C 2.434 179.006 176.600 -0.048 0.000 1.050 85 K CA 1.689 57.955 56.287 -0.036 0.000 0.934 85 K CB -0.330 32.153 32.500 -0.029 0.000 0.718 85 K HN 0.074 nan 8.250 nan 0.000 0.443 86 L N 0.606 121.803 121.223 -0.042 0.000 1.997 86 L HA -0.242 4.098 4.340 0.000 0.000 0.216 86 L C 2.949 179.782 176.870 -0.062 0.000 1.074 86 L CA 1.731 56.542 54.840 -0.049 0.000 0.763 86 L CB -0.823 41.217 42.059 -0.033 0.000 0.890 86 L HN 0.290 nan 8.230 nan 0.000 0.434 87 R N 0.602 121.071 120.500 -0.051 0.000 2.113 87 R HA -0.230 4.110 4.340 0.000 0.000 0.244 87 R C 2.500 178.762 176.300 -0.064 0.000 1.142 87 R CA 1.835 57.903 56.100 -0.053 0.000 0.953 87 R CB -0.238 30.037 30.300 -0.043 0.000 0.860 87 R HN 0.225 nan 8.270 nan 0.000 0.438 88 K N 0.499 120.861 120.400 -0.063 0.000 2.001 88 K HA -0.140 4.180 4.320 0.000 0.000 0.214 88 K C 2.039 178.583 176.600 -0.094 0.000 1.050 88 K CA 1.993 58.239 56.287 -0.069 0.000 0.934 88 K CB -0.572 31.891 32.500 -0.062 0.000 0.718 88 K HN 0.137 nan 8.250 nan 0.000 0.443 89 V N 1.130 120.972 119.914 -0.121 0.000 2.255 89 V HA -0.264 3.856 4.120 0.000 0.000 0.247 89 V C 2.676 178.663 176.094 -0.180 0.000 1.051 89 V CA 1.894 64.082 62.300 -0.186 0.000 1.018 89 V CB -0.695 30.969 31.823 -0.265 0.000 0.641 89 V HN 0.056 nan 8.190 nan 0.000 0.445 90 V N 0.634 120.464 119.914 -0.141 0.000 2.220 90 V HA -0.353 3.767 4.120 0.000 0.000 0.250 90 V C 2.795 178.831 176.094 -0.097 0.000 1.056 90 V CA 2.537 64.771 62.300 -0.110 0.000 1.016 90 V CB -1.425 30.352 31.823 -0.077 0.000 0.639 90 V HN 0.584 nan 8.190 nan 0.000 0.446 91 A N -0.837 121.933 122.820 -0.083 0.000 2.024 91 A HA -0.312 4.008 4.320 0.000 0.000 0.220 91 A C 2.172 179.710 177.584 -0.076 0.000 1.164 91 A CA 2.070 54.063 52.037 -0.073 0.000 0.643 91 A CB -0.614 18.349 19.000 -0.062 0.000 0.806 91 A HN 0.671 nan 8.150 nan 0.000 0.451 92 D N -0.357 119.991 120.400 -0.088 0.000 2.162 92 D HA -0.049 4.591 4.640 0.000 0.000 0.203 92 D C 1.890 178.138 176.300 -0.087 0.000 0.967 92 D CA 0.830 54.779 54.000 -0.085 0.000 0.840 92 D CB -0.021 40.720 40.800 -0.098 0.000 0.972 92 D HN 0.500 nan 8.370 nan 0.000 0.482 93 I N 1.149 121.654 120.570 -0.108 0.000 2.127 93 I HA -0.244 3.926 4.170 0.000 0.000 0.241 93 I C 2.314 178.395 176.117 -0.059 0.000 1.075 93 I CA 1.382 62.629 61.300 -0.089 0.000 1.334 93 I CB -0.154 37.787 38.000 -0.098 0.000 1.040 93 I HN -0.032 nan 8.210 nan 0.000 0.405 94 A N 0.305 123.084 122.820 -0.070 0.000 2.275 94 A HA 0.343 4.663 4.320 0.000 0.000 0.212 94 A C 1.494 179.037 177.584 -0.069 0.000 1.201 94 A CA 0.523 52.516 52.037 -0.073 0.000 0.843 94 A CB -0.637 18.302 19.000 -0.101 0.000 0.873 94 A HN 0.562 nan 8.150 nan 0.000 0.492 95 G N -0.192 108.571 108.800 -0.062 0.000 2.370 95 G HA2 0.045 4.005 3.960 0.000 0.000 0.293 95 G HA3 0.045 4.005 3.960 0.000 0.000 0.293 95 G C -0.067 174.801 174.900 -0.054 0.000 0.992 95 G CA 0.610 45.679 45.100 -0.053 0.000 1.247 95 G HN 1.754 nan 8.290 nan 0.000 0.505 96 V N -2.958 116.921 119.914 -0.058 0.000 3.167 96 V HA 0.737 4.857 4.120 0.000 0.000 0.293 96 V C -2.437 173.625 176.094 -0.052 0.000 1.379 96 V CA -1.967 60.300 62.300 -0.055 0.000 1.019 96 V CB 2.171 33.954 31.823 -0.066 0.000 1.115 96 V HN 0.204 nan 8.190 nan 0.000 0.442 97 P HA 0.294 nan 4.420 nan 0.000 0.262 97 P C -0.094 177.181 177.300 -0.042 0.000 1.455 97 P CA 0.742 63.818 63.100 -0.039 0.000 1.217 97 P CB 0.423 32.105 31.700 -0.031 0.000 1.625 98 A N 3.721 126.512 122.820 -0.047 0.000 2.303 98 A HA 0.522 4.842 4.320 0.000 0.000 0.317 98 A C 0.337 177.897 177.584 -0.040 0.000 1.149 98 A CA -0.291 51.717 52.037 -0.048 0.000 0.822 98 A CB 0.809 19.773 19.000 -0.059 0.000 1.131 98 A HN 0.333 nan 8.150 nan 0.000 0.493 99 Q N -0.374 119.404 119.800 -0.035 0.000 3.018 99 Q HA 0.801 5.141 4.340 0.000 0.000 0.209 99 Q C -0.754 175.227 176.000 -0.033 0.000 1.036 99 Q CA -0.353 55.432 55.803 -0.031 0.000 0.886 99 Q CB 1.331 30.055 28.738 -0.024 0.000 2.058 99 Q HN 0.862 nan 8.270 nan 0.000 0.452 100 I N 0.943 121.494 120.570 -0.032 0.000 2.733 100 I HA 0.226 4.396 4.170 0.000 0.000 0.267 100 I C -2.104 173.989 176.117 -0.040 0.000 1.506 100 I CA -0.385 60.893 61.300 -0.037 0.000 1.231 100 I CB 0.612 38.590 38.000 -0.037 0.000 1.596 100 I HN 0.472 nan 8.210 nan 0.000 0.413 101 N N 7.986 126.657 118.700 -0.049 0.000 2.419 101 N HA 0.512 5.252 4.740 0.000 0.000 0.277 101 N C -0.830 174.630 175.510 -0.083 0.000 1.006 101 N CA -0.370 52.648 53.050 -0.054 0.000 0.923 101 N CB 2.133 40.592 38.487 -0.048 0.000 1.140 101 N HN 0.400 nan 8.380 nan 0.000 0.488 102 I N 1.562 122.092 120.570 -0.066 0.000 2.315 102 I HA 0.344 4.514 4.170 0.000 0.000 0.291 102 I C 0.463 176.539 176.117 -0.068 0.000 1.006 102 I CA -0.524 60.732 61.300 -0.073 0.000 1.265 102 I CB 0.879 38.854 38.000 -0.041 0.000 1.387 102 I HN 0.508 nan 8.210 nan 0.000 0.475 103 A N 5.500 128.258 122.820 -0.103 0.000 2.312 103 A HA 0.547 4.867 4.320 0.000 0.000 0.326 103 A C 0.415 178.022 177.584 0.039 0.000 1.172 103 A CA -0.518 51.501 52.037 -0.030 0.000 0.821 103 A CB 0.657 19.629 19.000 -0.046 0.000 1.166 103 A HN 0.746 nan 8.150 nan 0.000 0.493 104 E N 0.112 120.344 120.200 0.053 0.000 4.521 104 E HA 0.361 4.711 4.350 0.000 0.000 0.562 104 E C -0.546 176.099 176.600 0.074 0.000 1.127 104 E CA 0.802 57.231 56.400 0.048 0.000 3.733 104 E CB 0.310 30.030 29.700 0.034 0.000 1.950 104 E HN 0.878 nan 8.360 nan 0.000 0.434 105 V N -0.052 119.892 119.914 0.050 0.000 2.737 105 V HA 0.326 4.446 4.120 0.000 0.000 0.298 105 V C -0.653 175.452 176.094 0.019 0.000 1.163 105 V CA -1.182 61.142 62.300 0.040 0.000 0.925 105 V CB 1.479 33.321 31.823 0.031 0.000 1.037 105 V HN 0.662 nan 8.190 nan 0.000 0.433 106 R N 2.419 122.924 120.500 0.009 0.000 4.113 106 R HA 0.279 4.619 4.340 0.000 0.000 0.179 106 R C -0.312 175.984 176.300 -0.007 0.000 1.781 106 R CA -0.136 55.964 56.100 -0.001 0.000 1.402 106 R CB -0.918 29.376 30.300 -0.010 0.000 1.375 106 R HN 0.931 nan 8.270 nan 0.000 0.786 107 K N 0.534 120.932 120.400 -0.002 0.000 6.826 107 K HA -0.099 4.221 4.320 0.000 0.000 0.788 107 K C -2.039 174.557 176.600 -0.007 0.000 2.287 107 K CA 0.456 56.740 56.287 -0.005 0.000 1.704 107 K CB -0.526 31.969 32.500 -0.008 0.000 2.053 107 K HN 0.268 nan 8.250 nan 0.000 0.296 108 P HA -0.181 nan 4.420 nan 0.000 0.220 108 P C 0.538 177.832 177.300 -0.010 0.000 1.148 108 P CA 1.351 64.447 63.100 -0.007 0.000 0.803 108 P CB 0.276 31.974 31.700 -0.004 0.000 0.782 109 E N -0.149 120.047 120.200 -0.007 0.000 2.331 109 E HA -0.059 4.291 4.350 0.000 0.000 0.199 109 E C 1.343 177.938 176.600 -0.007 0.000 1.008 109 E CA 0.779 57.176 56.400 -0.005 0.000 0.843 109 E CB -0.541 29.158 29.700 -0.002 0.000 0.761 109 E HN 0.337 nan 8.360 nan 0.000 0.507 110 L N 0.523 121.739 121.223 -0.012 0.000 3.017 110 L HA 0.249 4.589 4.340 0.000 0.000 0.255 110 L C 0.108 176.966 176.870 -0.020 0.000 1.247 110 L CA -0.231 54.600 54.840 -0.015 0.000 1.038 110 L CB 0.396 42.443 42.059 -0.021 0.000 1.380 110 L HN -0.024 nan 8.230 nan 0.000 0.548 111 D N 0.587 120.972 120.400 -0.024 0.000 2.462 111 D HA 0.314 4.954 4.640 0.000 0.000 0.245 111 D C 0.914 177.184 176.300 -0.049 0.000 1.122 111 D CA 0.088 54.067 54.000 -0.035 0.000 0.864 111 D CB 2.230 43.010 40.800 -0.033 0.000 1.098 111 D HN 0.121 nan 8.370 nan 0.000 0.541 112 A N 5.198 127.982 122.820 -0.062 0.000 1.879 112 A HA -0.326 3.994 4.320 0.000 0.000 0.222 112 A C 2.015 179.521 177.584 -0.129 0.000 1.368 112 A CA 2.249 54.220 52.037 -0.110 0.000 0.707 112 A CB -0.482 18.431 19.000 -0.145 0.000 0.846 112 A HN 0.602 nan 8.150 nan 0.000 0.468 113 K N -0.254 120.073 120.400 -0.122 0.000 2.000 113 K HA -0.156 4.164 4.320 0.000 0.000 0.218 113 K C 1.893 178.447 176.600 -0.077 0.000 1.053 113 K CA 2.222 58.445 56.287 -0.106 0.000 0.946 113 K CB -0.920 31.537 32.500 -0.072 0.000 0.723 113 K HN 0.499 nan 8.250 nan 0.000 0.446 114 L N -0.155 121.036 121.223 -0.053 0.000 2.013 114 L HA -0.251 4.089 4.340 0.000 0.000 0.212 114 L C 2.365 179.212 176.870 -0.039 0.000 1.073 114 L CA 1.570 56.388 54.840 -0.037 0.000 0.753 114 L CB -0.629 41.416 42.059 -0.024 0.000 0.890 114 L HN 0.067 nan 8.230 nan 0.000 0.432 115 V N -0.173 119.714 119.914 -0.044 0.000 2.343 115 V HA -0.274 3.846 4.120 0.000 0.000 0.247 115 V C 2.696 178.763 176.094 -0.046 0.000 1.051 115 V CA 1.819 64.097 62.300 -0.036 0.000 1.036 115 V CB -0.849 30.954 31.823 -0.033 0.000 0.654 115 V HN 0.489 nan 8.190 nan 0.000 0.451 116 A N -0.258 122.514 122.820 -0.079 0.000 1.873 116 A HA -0.231 4.089 4.320 0.000 0.000 0.215 116 A C 2.022 179.566 177.584 -0.066 0.000 1.186 116 A CA 1.880 53.861 52.037 -0.093 0.000 0.616 116 A CB -0.717 18.186 19.000 -0.162 0.000 0.823 116 A HN 0.488 nan 8.150 nan 0.000 0.442 117 D N -0.412 119.949 120.400 -0.066 0.000 2.182 117 D HA -0.130 4.510 4.640 0.000 0.000 0.201 117 D C 2.291 178.569 176.300 -0.036 0.000 0.986 117 D CA 1.467 55.435 54.000 -0.052 0.000 0.847 117 D CB -0.158 40.613 40.800 -0.049 0.000 0.942 117 D HN 0.456 nan 8.370 nan 0.000 0.467 118 S N 0.056 115.739 115.700 -0.029 0.000 2.349 118 S HA -0.175 4.295 4.470 0.000 0.000 0.216 118 S C 2.076 176.673 174.600 -0.006 0.000 1.033 118 S CA 1.069 59.260 58.200 -0.016 0.000 1.021 118 S CB -0.531 62.662 63.200 -0.012 0.000 0.968 118 S HN 0.192 nan 8.310 nan 0.000 0.426 119 I N 2.532 123.101 120.570 -0.001 0.000 2.185 119 I HA -0.213 3.957 4.170 0.000 0.000 0.246 119 I C 2.398 178.529 176.117 0.023 0.000 1.088 119 I CA 2.687 63.999 61.300 0.019 0.000 1.347 119 I CB -1.141 36.876 38.000 0.029 0.000 1.041 119 I HN 0.684 nan 8.210 nan 0.000 0.415 120 T N -1.915 112.643 114.554 0.006 0.000 2.708 120 T HA -0.141 4.209 4.350 0.000 0.000 0.266 120 T C 2.006 176.707 174.700 0.001 0.000 1.037 120 T CA 1.639 63.742 62.100 0.005 0.000 1.146 120 T CB -1.101 67.756 68.868 -0.018 0.000 0.865 120 T HN 0.382 nan 8.240 nan 0.000 0.435 121 S N 2.065 117.758 115.700 -0.011 0.000 2.383 121 S HA -0.196 4.274 4.470 0.000 0.000 0.229 121 S C 2.299 176.899 174.600 0.001 0.000 1.030 121 S CA 1.392 59.584 58.200 -0.014 0.000 1.002 121 S CB -0.486 62.703 63.200 -0.018 0.000 0.829 121 S HN 0.626 nan 8.310 nan 0.000 0.467 122 Q N 0.740 120.546 119.800 0.011 0.000 2.050 122 Q HA -0.026 4.314 4.340 0.000 0.000 0.202 122 Q C 2.259 178.280 176.000 0.036 0.000 0.980 122 Q CA 1.139 56.955 55.803 0.021 0.000 0.840 122 Q CB -0.520 28.233 28.738 0.026 0.000 0.898 122 Q HN 0.489 nan 8.270 nan 0.000 0.424 123 L N 0.935 122.188 121.223 0.051 0.000 2.043 123 L HA -0.231 4.109 4.340 0.000 0.000 0.212 123 L C 2.253 179.153 176.870 0.049 0.000 1.075 123 L CA 1.322 56.205 54.840 0.072 0.000 0.752 123 L CB -0.696 41.412 42.059 0.083 0.000 0.891 123 L HN 0.266 nan 8.230 nan 0.000 0.432 124 E N 0.411 120.627 120.200 0.028 0.000 2.153 124 E HA -0.182 4.168 4.350 0.000 0.000 0.194 124 E C 1.941 178.543 176.600 0.002 0.000 0.988 124 E CA 0.859 57.265 56.400 0.010 0.000 0.811 124 E CB -0.143 29.555 29.700 -0.004 0.000 0.746 124 E HN 0.518 nan 8.360 nan 0.000 0.466 125 R N 0.751 121.255 120.500 0.007 0.000 2.325 125 R HA 0.082 4.422 4.340 0.000 0.000 0.214 125 R C -0.340 175.967 176.300 0.012 0.000 0.961 125 R CA -0.089 56.013 56.100 0.004 0.000 1.086 125 R CB 0.117 30.420 30.300 0.004 0.000 1.037 125 R HN -0.029 nan 8.270 nan 0.000 0.493 126 R N 0.008 120.522 120.500 0.022 0.000 2.690 126 R HA -0.105 4.236 4.340 0.000 0.000 0.306 126 R C -0.758 175.569 176.300 0.045 0.000 0.979 126 R CA 0.642 56.763 56.100 0.036 0.000 0.761 126 R CB -2.295 28.017 30.300 0.020 0.000 2.077 126 R HN 0.247 nan 8.270 nan 0.000 0.486 127 V N -1.218 118.734 119.914 0.064 0.000 2.841 127 V HA 0.591 4.711 4.120 0.000 0.000 0.310 127 V C 0.962 177.106 176.094 0.084 0.000 1.090 127 V CA -1.428 60.905 62.300 0.054 0.000 0.930 127 V CB 2.439 34.284 31.823 0.037 0.000 1.014 127 V HN 0.377 nan 8.190 nan 0.000 0.425 128 M N 5.165 124.789 119.600 0.040 0.000 2.620 128 M HA 0.096 4.576 4.480 0.000 0.000 0.378 128 M C 0.958 177.228 176.300 -0.050 0.000 1.764 128 M CA 0.497 55.793 55.300 -0.006 0.000 1.103 128 M CB -0.163 32.377 32.600 -0.100 0.000 2.145 128 M HN 0.935 nan 8.290 nan 0.000 0.473 129 F N 1.825 121.785 119.950 0.017 0.000 2.091 129 F HA -0.243 4.284 4.527 0.000 0.000 0.299 129 F C 2.077 177.877 175.800 -0.000 0.000 1.103 129 F CA 1.441 59.452 58.000 0.018 0.000 1.228 129 F CB -0.760 38.261 39.000 0.035 0.000 0.984 129 F HN 0.397 nan 8.300 nan 0.000 0.477 130 R N 0.662 120.378 120.500 -1.307 0.000 2.113 130 R HA -0.168 4.172 4.340 0.000 0.000 0.244 130 R C 2.384 178.441 176.300 -0.405 0.000 1.142 130 R CA 2.003 57.590 56.100 -0.854 0.000 0.953 130 R CB -0.699 29.049 30.300 -0.921 0.000 0.860 130 R HN 0.405 nan 8.270 nan 0.000 0.438 131 R N -0.963 119.346 120.500 -0.318 0.000 2.066 131 R HA 0.033 4.374 4.340 0.000 0.000 0.232 131 R C 2.239 178.472 176.300 -0.113 0.000 1.131 131 R CA 1.522 57.511 56.100 -0.186 0.000 0.955 131 R CB -0.439 29.780 30.300 -0.135 0.000 0.851 131 R HN 0.334 nan 8.270 nan 0.000 0.432 132 A N 0.600 123.377 122.820 -0.071 0.000 1.933 132 A HA -0.209 4.111 4.320 0.000 0.000 0.218 132 A C 2.126 179.711 177.584 0.002 0.000 1.175 132 A CA 1.397 53.425 52.037 -0.015 0.000 0.628 132 A CB -0.473 18.539 19.000 0.020 0.000 0.814 132 A HN 0.326 nan 8.150 nan 0.000 0.444 133 M N -0.628 118.972 119.600 0.000 0.000 2.059 133 M HA -0.193 4.287 4.480 0.000 0.000 0.259 133 M C 2.297 178.621 176.300 0.039 0.000 1.072 133 M CA 2.409 57.736 55.300 0.044 0.000 1.117 133 M CB -0.237 32.404 32.600 0.068 0.000 1.320 133 M HN 0.457 nan 8.290 nan 0.000 0.408 134 K N -0.302 120.038 120.400 -0.099 0.000 2.152 134 K HA -0.224 4.096 4.320 0.000 0.000 0.206 134 K C 2.005 178.645 176.600 0.066 0.000 1.048 134 K CA 1.539 57.756 56.287 -0.116 0.000 0.933 134 K CB -0.102 32.152 32.500 -0.410 0.000 0.721 134 K HN 0.289 nan 8.250 nan 0.000 0.447 135 R N -0.104 120.404 120.500 0.013 0.000 2.073 135 R HA -0.116 4.224 4.340 0.000 0.000 0.234 135 R C 2.319 178.649 176.300 0.051 0.000 1.134 135 R CA 1.497 57.614 56.100 0.028 0.000 0.952 135 R CB -0.369 29.934 30.300 0.004 0.000 0.850 135 R HN 0.310 nan 8.270 nan 0.000 0.433 136 A N 0.159 123.011 122.820 0.054 0.000 1.940 136 A HA -0.151 4.169 4.320 0.000 0.000 0.219 136 A C 2.253 179.878 177.584 0.068 0.000 1.176 136 A CA 1.657 53.725 52.037 0.051 0.000 0.631 136 A CB -0.580 18.448 19.000 0.047 0.000 0.814 136 A HN 0.188 nan 8.150 nan 0.000 0.446 137 V N -0.614 119.370 119.914 0.116 0.000 2.223 137 V HA -0.337 3.783 4.120 0.000 0.000 0.244 137 V C 2.651 178.794 176.094 0.082 0.000 1.045 137 V CA 2.417 64.787 62.300 0.117 0.000 1.000 137 V CB -1.000 30.953 31.823 0.216 0.000 0.635 137 V HN 0.612 nan 8.190 nan 0.000 0.445 138 Q N 0.417 120.280 119.800 0.105 0.000 2.047 138 Q HA -0.265 4.075 4.340 0.000 0.000 0.211 138 Q C 1.984 178.007 176.000 0.040 0.000 1.005 138 Q CA 2.816 58.661 55.803 0.070 0.000 0.866 138 Q CB -0.544 28.235 28.738 0.068 0.000 0.938 138 Q HN 0.778 nan 8.270 nan 0.000 0.414 139 N N -0.655 118.066 118.700 0.035 0.000 2.000 139 N HA -0.247 4.493 4.740 0.000 0.000 0.198 139 N C 1.732 177.250 175.510 0.014 0.000 1.057 139 N CA 1.029 54.091 53.050 0.021 0.000 0.858 139 N CB -0.378 38.120 38.487 0.018 0.000 1.057 139 N HN 0.313 nan 8.380 nan 0.000 0.423 140 A N 1.016 123.846 122.820 0.016 0.000 1.917 140 A HA -0.221 4.099 4.320 0.000 0.000 0.219 140 A C 2.176 179.761 177.584 0.001 0.000 1.182 140 A CA 1.717 53.758 52.037 0.008 0.000 0.633 140 A CB -0.609 18.400 19.000 0.015 0.000 0.819 140 A HN 0.257 nan 8.150 nan 0.000 0.448 141 M N -0.756 118.848 119.600 0.007 0.000 2.213 141 M HA -0.058 4.422 4.480 0.000 0.000 0.263 141 M C 2.016 178.313 176.300 -0.005 0.000 1.062 141 M CA 1.631 56.931 55.300 -0.001 0.000 1.105 141 M CB -0.481 32.121 32.600 0.003 0.000 1.385 141 M HN 0.499 nan 8.290 nan 0.000 0.417 142 R N -0.579 119.921 120.500 0.001 0.000 2.062 142 R HA -0.036 4.304 4.340 0.000 0.000 0.229 142 R C 0.700 176.995 176.300 -0.008 0.000 1.128 142 R CA 0.902 57.001 56.100 -0.001 0.000 0.960 142 R CB -0.093 30.209 30.300 0.004 0.000 0.855 142 R HN 0.245 nan 8.270 nan 0.000 0.432 143 L N 1.109 122.326 121.223 -0.010 0.000 2.777 143 L HA 0.235 4.575 4.340 0.000 0.000 0.244 143 L C 1.093 177.948 176.870 -0.026 0.000 1.235 143 L CA 1.177 56.008 54.840 -0.015 0.000 1.062 143 L CB -0.976 41.075 42.059 -0.012 0.000 1.340 143 L HN 0.600 nan 8.230 nan 0.000 0.439 144 G N -0.726 108.056 108.800 -0.030 0.000 2.846 144 G HA2 0.133 4.093 3.960 0.000 0.000 0.225 144 G HA3 0.133 4.093 3.960 0.000 0.000 0.225 144 G C 0.047 174.910 174.900 -0.061 0.000 1.285 144 G CA -0.225 44.846 45.100 -0.049 0.000 1.055 144 G HN 1.047 nan 8.290 nan 0.000 0.579 145 A N -0.542 122.224 122.820 -0.090 0.000 1.507 145 A HA -0.034 4.287 4.320 0.000 0.000 0.191 145 A C 1.069 178.578 177.584 -0.125 0.000 1.258 145 A CA 1.964 53.936 52.037 -0.108 0.000 0.630 145 A CB -1.177 17.798 19.000 -0.043 0.000 1.129 145 A HN 1.448 nan 8.150 nan 0.000 0.175 146 K N 0.464 120.704 120.400 -0.266 0.000 2.442 146 K HA 0.076 4.396 4.320 0.000 0.000 0.198 146 K C 1.076 177.691 176.600 0.026 0.000 1.044 146 K CA 1.211 57.373 56.287 -0.209 0.000 0.948 146 K CB 0.026 32.216 32.500 -0.517 0.000 0.762 146 K HN 1.456 nan 8.250 nan 0.000 0.472 147 G N 0.403 109.245 108.800 0.069 0.000 2.616 147 G HA2 0.490 4.450 3.960 0.000 0.000 0.294 147 G HA3 0.490 4.450 3.960 0.000 0.000 0.294 147 G C -1.985 172.999 174.900 0.139 0.000 1.489 147 G CA -0.674 44.530 45.100 0.174 0.000 0.836 147 G HN 0.080 nan 8.290 nan 0.000 0.527 148 I N -0.242 120.379 120.570 0.084 0.000 2.913 148 I HA 0.831 5.001 4.170 0.000 0.000 0.302 148 I C -1.764 174.382 176.117 0.048 0.000 1.246 148 I CA -1.164 60.188 61.300 0.085 0.000 1.010 148 I CB 2.425 40.455 38.000 0.049 0.000 1.259 148 I HN 0.568 nan 8.210 nan 0.000 0.434 149 K N 6.202 126.678 120.400 0.127 0.000 2.690 149 K HA 0.485 4.805 4.320 0.000 0.000 0.264 149 K C -2.328 174.427 176.600 0.259 0.000 1.040 149 K CA -0.492 55.854 56.287 0.098 0.000 0.946 149 K CB 1.817 34.330 32.500 0.022 0.000 1.268 149 K HN 0.420 nan 8.250 nan 0.000 0.473 150 V N 3.163 123.164 119.914 0.145 0.000 2.532 150 V HA 0.449 4.569 4.120 0.000 0.000 0.295 150 V C -0.421 175.783 176.094 0.182 0.000 1.041 150 V CA -0.497 61.898 62.300 0.157 0.000 0.926 150 V CB 1.556 33.461 31.823 0.137 0.000 0.992 150 V HN 0.802 nan 8.190 nan 0.000 0.457 151 E N 3.275 123.602 120.200 0.212 0.000 2.274 151 E HA 0.523 4.873 4.350 0.000 0.000 0.269 151 E C -1.874 174.853 176.600 0.210 0.000 0.891 151 E CA -0.461 56.103 56.400 0.272 0.000 0.784 151 E CB 2.206 32.184 29.700 0.462 0.000 1.225 151 E HN 0.451 nan 8.360 nan 0.000 0.412 152 V N 3.578 123.620 119.914 0.214 0.000 2.481 152 V HA 0.208 4.328 4.120 0.000 0.000 0.286 152 V C 1.141 177.316 176.094 0.135 0.000 1.042 152 V CA -0.237 62.154 62.300 0.151 0.000 0.928 152 V CB 1.200 33.116 31.823 0.154 0.000 0.986 152 V HN 0.889 nan 8.190 nan 0.000 0.462 153 S N 4.504 120.259 115.700 0.092 0.000 2.280 153 S HA 0.289 4.759 4.470 0.000 0.000 0.204 153 S C 0.730 175.348 174.600 0.030 0.000 1.402 153 S CA 0.295 58.540 58.200 0.076 0.000 1.162 153 S CB -0.321 62.914 63.200 0.059 0.000 0.673 153 S HN 1.106 nan 8.310 nan 0.000 0.428 154 G N -2.339 106.465 108.800 0.007 0.000 2.557 154 G HA2 0.509 4.469 3.960 0.000 0.000 0.302 154 G HA3 0.509 4.469 3.960 0.000 0.000 0.302 154 G C -0.338 174.520 174.900 -0.071 0.000 1.311 154 G CA -0.930 44.150 45.100 -0.033 0.000 1.030 154 G HN 0.578 nan 8.290 nan 0.000 0.509 155 R N -2.089 118.350 120.500 -0.101 0.000 3.875 155 R HA -0.134 4.206 4.340 0.000 0.000 0.321 155 R C 0.465 176.653 176.300 -0.187 0.000 1.196 155 R CA 0.260 56.277 56.100 -0.138 0.000 0.868 155 R CB -2.410 27.837 30.300 -0.088 0.000 1.333 155 R HN 0.497 nan 8.270 nan 0.000 0.522 156 L N 0.183 121.242 121.223 -0.274 0.000 2.543 156 L HA 0.018 4.358 4.340 0.000 0.000 0.285 156 L C 1.881 178.478 176.870 -0.454 0.000 1.236 156 L CA 1.527 56.029 54.840 -0.562 0.000 0.871 156 L CB 0.213 41.773 42.059 -0.831 0.000 1.121 156 L HN 0.581 nan 8.230 nan 0.000 0.501 157 G N 1.952 110.497 108.800 -0.425 0.000 2.205 157 G HA2 -0.278 3.682 3.960 0.000 0.000 0.269 157 G HA3 -0.278 3.682 3.960 0.000 0.000 0.269 157 G C 0.966 175.865 174.900 -0.001 0.000 0.977 157 G CA 0.608 45.688 45.100 -0.034 0.000 0.652 157 G HN 1.604 nan 8.290 nan 0.000 0.539 158 G N -1.176 107.575 108.800 -0.082 0.000 2.179 158 G HA2 0.151 4.111 3.960 0.000 0.000 0.257 158 G HA3 0.151 4.111 3.960 0.000 0.000 0.257 158 G C 0.892 175.532 174.900 -0.433 0.000 1.010 158 G CA 1.123 46.041 45.100 -0.304 0.000 0.736 158 G HN 2.278 nan 8.290 nan 0.000 0.513 159 A N -0.689 121.982 122.820 -0.248 0.000 2.346 159 A HA 0.634 4.954 4.320 0.000 0.000 0.255 159 A C 1.314 178.763 177.584 -0.225 0.000 1.113 159 A CA 1.003 52.929 52.037 -0.186 0.000 0.798 159 A CB 0.286 19.217 19.000 -0.114 0.000 1.073 159 A HN 0.454 nan 8.150 nan 0.000 0.502 160 E N -0.646 119.464 120.200 -0.150 0.000 2.028 160 E HA -0.037 4.313 4.350 0.000 0.000 0.190 160 E C -0.186 176.349 176.600 -0.109 0.000 0.984 160 E CA 0.787 57.109 56.400 -0.130 0.000 0.800 160 E CB -0.140 29.511 29.700 -0.082 0.000 0.758 160 E HN 0.637 nan 8.360 nan 0.000 0.448 161 I N 1.885 122.404 120.570 -0.086 0.000 2.312 161 I HA 0.174 4.344 4.170 0.000 0.000 0.291 161 I C 0.199 176.269 176.117 -0.077 0.000 1.031 161 I CA -0.773 60.486 61.300 -0.068 0.000 1.293 161 I CB 1.146 39.117 38.000 -0.048 0.000 1.403 161 I HN -0.033 nan 8.210 nan 0.000 0.484 162 A N 7.503 130.278 122.820 -0.075 0.000 2.466 162 A HA 0.575 4.896 4.320 0.000 0.000 0.238 162 A C 0.271 177.822 177.584 -0.055 0.000 1.074 162 A CA 0.032 52.025 52.037 -0.074 0.000 0.774 162 A CB 0.333 19.298 19.000 -0.057 0.000 1.015 162 A HN 0.940 nan 8.150 nan 0.000 0.498 163 R N -0.454 120.011 120.500 -0.059 0.000 2.692 163 R HA 0.650 4.990 4.340 0.000 0.000 0.269 163 R C -1.253 175.040 176.300 -0.012 0.000 1.030 163 R CA -0.606 55.476 56.100 -0.031 0.000 0.882 163 R CB 0.847 31.128 30.300 -0.030 0.000 1.250 163 R HN 0.439 nan 8.270 nan 0.000 0.465 164 T N 0.982 115.558 114.554 0.037 0.000 2.902 164 T HA 0.362 4.712 4.350 0.000 0.000 0.283 164 T C -0.777 174.025 174.700 0.169 0.000 1.009 164 T CA -0.481 61.683 62.100 0.106 0.000 1.051 164 T CB 1.557 70.514 68.868 0.150 0.000 0.999 164 T HN 0.546 nan 8.240 nan 0.000 0.474 165 E N 0.504 120.855 120.200 0.253 0.000 2.222 165 E HA 0.457 4.807 4.350 0.000 0.000 0.267 165 E C -0.767 176.152 176.600 0.532 0.000 0.963 165 E CA -0.675 55.933 56.400 0.347 0.000 0.837 165 E CB 1.326 31.246 29.700 0.366 0.000 1.183 165 E HN 0.642 nan 8.360 nan 0.000 0.403 166 W N 2.126 123.540 121.300 0.189 0.000 3.349 166 W HA 0.269 4.929 4.660 0.000 0.000 0.645 166 W C -0.527 176.170 176.519 0.296 0.000 2.564 166 W CA -0.243 57.219 57.345 0.196 0.000 1.006 166 W CB 0.194 29.737 29.460 0.138 0.000 2.966 166 W HN 0.435 nan 8.180 nan 0.000 0.601 167 Y N 2.128 122.513 120.300 0.141 0.000 2.605 167 Y HA -0.150 4.400 4.550 0.000 0.000 0.025 167 Y C -0.468 175.345 175.900 -0.145 0.000 1.812 167 Y CA 0.514 58.626 58.100 0.019 0.000 1.350 167 Y CB -0.458 38.043 38.460 0.068 0.000 2.002 167 Y HN 0.289 nan 8.280 nan 0.000 0.268 168 R N 5.543 125.739 120.500 -0.505 0.000 2.603 168 R HA 0.351 4.691 4.340 0.000 0.000 0.280 168 R C -1.606 174.475 176.300 -0.366 0.000 1.185 168 R CA -0.538 55.325 56.100 -0.396 0.000 1.039 168 R CB 1.507 31.585 30.300 -0.370 0.000 1.247 168 R HN 0.731 nan 8.270 nan 0.000 0.413 169 E N 1.654 121.666 120.200 -0.312 0.000 2.250 169 E HA 0.534 4.884 4.350 0.000 0.000 0.269 169 E C 0.252 176.802 176.600 -0.083 0.000 1.018 169 E CA 0.120 56.399 56.400 -0.202 0.000 0.873 169 E CB 1.530 31.124 29.700 -0.177 0.000 1.134 169 E HN 0.894 nan 8.360 nan 0.000 0.403 170 G N 1.580 110.355 108.800 -0.043 0.000 2.750 170 G HA2 -0.276 3.684 3.960 0.000 0.000 0.228 170 G HA3 -0.276 3.684 3.960 0.000 0.000 0.228 170 G C -0.498 174.422 174.900 0.034 0.000 1.367 170 G CA -0.068 45.041 45.100 0.016 0.000 0.871 170 G HN 0.646 nan 8.290 nan 0.000 0.560 171 R N -1.531 119.033 120.500 0.107 0.000 2.474 171 R HA 0.704 5.044 4.340 0.000 0.000 0.295 171 R C -0.835 175.524 176.300 0.098 0.000 0.980 171 R CA -0.869 55.276 56.100 0.074 0.000 0.934 171 R CB 1.985 32.325 30.300 0.067 0.000 1.101 171 R HN 0.791 nan 8.270 nan 0.000 0.469 172 V N 2.828 122.702 119.914 -0.067 0.000 2.465 172 V HA 0.243 4.363 4.120 0.000 0.000 0.263 172 V C -2.141 173.802 176.094 -0.252 0.000 0.981 172 V CA -1.318 60.899 62.300 -0.137 0.000 0.838 172 V CB 1.206 33.004 31.823 -0.042 0.000 1.068 172 V HN 0.850 nan 8.190 nan 0.000 0.458 173 P HA 0.213 nan 4.420 nan 0.000 0.244 173 P C 0.695 177.872 177.300 -0.206 0.000 1.769 173 P CA -0.198 62.730 63.100 -0.287 0.000 1.102 173 P CB 1.089 32.579 31.700 -0.350 0.000 1.937 174 L N 1.261 122.403 121.223 -0.135 0.000 2.353 174 L HA -0.139 4.201 4.340 0.000 0.000 0.220 174 L C 2.228 179.041 176.870 -0.096 0.000 1.133 174 L CA 1.682 56.456 54.840 -0.110 0.000 0.798 174 L CB -1.232 40.732 42.059 -0.158 0.000 0.922 174 L HN 0.345 nan 8.230 nan 0.000 0.445 175 H N -1.542 117.452 119.070 -0.126 0.000 2.436 175 H HA 0.043 4.599 4.556 0.000 0.000 0.294 175 H C 0.626 175.903 175.328 -0.084 0.000 1.048 175 H CA 0.695 56.688 56.048 -0.093 0.000 1.353 175 H CB -0.053 29.657 29.762 -0.087 0.000 1.414 175 H HN 0.118 nan 8.280 nan 0.000 0.536 176 T N 2.268 116.824 114.554 0.004 0.000 2.754 176 T HA 0.005 4.355 4.350 0.000 0.000 0.282 176 T C 1.531 176.210 174.700 -0.035 0.000 0.923 176 T CA -0.051 62.030 62.100 -0.031 0.000 1.164 176 T CB 0.159 68.977 68.868 -0.084 0.000 0.873 176 T HN 0.209 nan 8.240 nan 0.000 0.537 177 L N 2.434 123.644 121.223 -0.022 0.000 2.013 177 L HA -0.076 4.264 4.340 0.000 0.000 0.212 177 L C 2.224 179.089 176.870 -0.009 0.000 1.073 177 L CA 1.331 56.157 54.840 -0.023 0.000 0.753 177 L CB -0.240 41.809 42.059 -0.018 0.000 0.890 177 L HN 0.479 nan 8.230 nan 0.000 0.432 178 R N 0.300 120.801 120.500 0.003 0.000 3.701 178 R HA 0.232 4.572 4.340 0.000 0.000 0.210 178 R C 0.182 176.509 176.300 0.044 0.000 1.598 178 R CA 0.560 56.674 56.100 0.023 0.000 1.427 178 R CB 0.207 30.521 30.300 0.025 0.000 1.339 178 R HN 0.288 nan 8.270 nan 0.000 0.720 179 A N 2.232 125.089 122.820 0.060 0.000 2.150 179 A HA 0.069 4.389 4.320 0.000 0.000 0.191 179 A C 0.000 177.750 177.584 0.277 0.000 1.591 179 A CA 0.402 52.514 52.037 0.125 0.000 1.142 179 A CB 0.259 19.207 19.000 -0.087 0.000 1.326 179 A HN 0.715 nan 8.150 nan 0.000 0.470 180 D N -0.545 119.951 120.400 0.160 0.000 4.201 180 D HA -0.129 4.511 4.640 0.000 0.000 0.238 180 D C -1.055 175.383 176.300 0.231 0.000 1.070 180 D CA 0.626 54.717 54.000 0.151 0.000 1.208 180 D CB -1.287 39.582 40.800 0.115 0.000 0.825 180 D HN 0.315 nan 8.370 nan 0.000 0.404 181 I N 2.964 123.648 120.570 0.191 0.000 2.439 181 I HA 0.264 4.434 4.170 0.000 0.000 0.283 181 I C -0.017 176.212 176.117 0.187 0.000 1.023 181 I CA -0.876 60.566 61.300 0.237 0.000 1.100 181 I CB 1.725 39.881 38.000 0.260 0.000 1.238 181 I HN 0.194 nan 8.210 nan 0.000 0.445 182 D N 5.762 126.248 120.400 0.143 0.000 2.342 182 D HA 0.014 4.654 4.640 0.000 0.000 0.260 182 D C -1.252 175.116 176.300 0.114 0.000 1.278 182 D CA 0.396 54.450 54.000 0.090 0.000 0.910 182 D CB 0.146 40.964 40.800 0.031 0.000 1.079 182 D HN 0.396 nan 8.370 nan 0.000 0.496 183 Y N 3.436 123.720 120.300 -0.026 0.000 2.409 183 Y HA 0.511 5.061 4.550 0.000 0.000 0.343 183 Y C -0.929 174.902 175.900 -0.115 0.000 0.973 183 Y CA -0.812 57.208 58.100 -0.134 0.000 1.064 183 Y CB 1.155 39.552 38.460 -0.106 0.000 1.207 183 Y HN 0.443 nan 8.280 nan 0.000 0.452 184 N N 1.641 119.717 118.700 -1.040 0.000 3.116 184 N HA 0.589 5.330 4.740 0.000 0.000 0.244 184 N C -1.750 173.249 175.510 -0.850 0.000 1.485 184 N CA -0.535 52.028 53.050 -0.813 0.000 0.884 184 N CB 1.992 40.269 38.487 -0.350 0.000 1.415 184 N HN 0.758 nan 8.380 nan 0.000 0.524 185 T N -1.614 112.633 114.554 -0.510 0.000 2.838 185 T HA 0.811 5.161 4.350 0.000 0.000 0.292 185 T C -1.235 173.354 174.700 -0.186 0.000 1.113 185 T CA -0.634 61.255 62.100 -0.351 0.000 1.008 185 T CB 1.381 70.078 68.868 -0.285 0.000 1.259 185 T HN 0.596 nan 8.240 nan 0.000 0.520 186 S N -0.603 115.023 115.700 -0.123 0.000 2.560 186 S HA 0.488 4.958 4.470 0.000 0.000 0.283 186 S C -1.537 173.044 174.600 -0.032 0.000 1.141 186 S CA -1.064 57.092 58.200 -0.073 0.000 0.902 186 S CB 1.193 64.347 63.200 -0.078 0.000 1.104 186 S HN 0.866 nan 8.310 nan 0.000 0.454 187 E N 1.272 121.468 120.200 -0.006 0.000 2.227 187 E HA 0.607 4.957 4.350 0.000 0.000 0.282 187 E C -0.467 176.154 176.600 0.035 0.000 1.015 187 E CA -0.801 55.635 56.400 0.060 0.000 0.823 187 E CB 1.650 31.448 29.700 0.162 0.000 1.081 187 E HN 0.816 nan 8.360 nan 0.000 0.396 188 A N 4.169 127.049 122.820 0.101 0.000 2.394 188 A HA 0.239 4.559 4.320 0.000 0.000 0.333 188 A C -0.909 176.793 177.584 0.198 0.000 1.397 188 A CA -0.570 51.514 52.037 0.078 0.000 0.884 188 A CB -0.103 18.930 19.000 0.055 0.000 1.147 188 A HN 0.711 nan 8.150 nan 0.000 0.505 189 H N 2.364 121.438 119.070 0.007 0.000 2.955 189 H HA 0.260 4.816 4.556 0.000 0.000 0.290 189 H C 0.920 176.245 175.328 -0.004 0.000 1.047 189 H CA 0.289 56.341 56.048 0.007 0.000 1.484 189 H CB 0.754 30.516 29.762 -0.000 0.000 1.501 189 H HN 0.736 nan 8.280 nan 0.000 0.521 190 T N -1.100 113.521 114.554 0.112 0.000 2.893 190 T HA 0.034 4.384 4.350 0.000 0.000 0.281 190 T C 1.785 176.428 174.700 -0.096 0.000 1.027 190 T CA -0.294 61.811 62.100 0.008 0.000 0.953 190 T CB 0.708 69.601 68.868 0.042 0.000 1.434 190 T HN 0.623 nan 8.240 nan 0.000 0.597 191 T N -1.717 112.633 114.554 -0.340 0.000 3.051 191 T HA -0.041 4.309 4.350 0.000 0.000 0.269 191 T C 0.027 174.520 174.700 -0.345 0.000 1.127 191 T CA 0.461 62.304 62.100 -0.428 0.000 1.107 191 T CB -0.881 67.607 68.868 -0.633 0.000 0.898 191 T HN 0.785 nan 8.240 nan 0.000 0.517 192 Y N -0.843 119.457 120.300 -0.000 0.000 2.517 192 Y HA 0.664 5.215 4.550 0.000 0.000 0.328 192 Y C 0.385 176.272 175.900 -0.022 0.000 1.130 192 Y CA -2.010 56.083 58.100 -0.012 0.000 1.280 192 Y CB 0.163 38.616 38.460 -0.011 0.000 1.101 192 Y HN 0.420 nan 8.280 nan 0.000 0.610 193 G N -0.146 108.736 108.800 0.136 0.000 2.631 193 G HA2 0.119 4.079 3.960 0.000 0.000 0.504 193 G HA3 0.119 4.079 3.960 0.000 0.000 0.504 193 G C -1.630 173.287 174.900 0.028 0.000 1.306 193 G CA -0.616 44.515 45.100 0.053 0.000 0.897 193 G HN 0.627 nan 8.290 nan 0.000 0.520 194 V N 0.260 120.166 119.914 -0.015 0.000 2.732 194 V HA 0.737 4.857 4.120 0.000 0.000 0.310 194 V C 0.703 176.834 176.094 0.062 0.000 1.053 194 V CA -0.614 61.699 62.300 0.022 0.000 0.957 194 V CB 1.792 33.587 31.823 -0.046 0.000 1.018 194 V HN 0.715 nan 8.190 nan 0.000 0.452 195 I N 2.763 123.390 120.570 0.095 0.000 2.623 195 I HA 0.352 4.522 4.170 0.000 0.000 0.275 195 I C 0.886 177.041 176.117 0.064 0.000 1.108 195 I CA -0.303 61.036 61.300 0.064 0.000 1.120 195 I CB 1.183 39.216 38.000 0.055 0.000 1.249 195 I HN 0.767 nan 8.210 nan 0.000 0.500 196 G N 4.188 113.023 108.800 0.058 0.000 2.559 196 G HA2 0.375 4.335 3.960 0.000 0.000 0.235 196 G HA3 0.375 4.335 3.960 0.000 0.000 0.235 196 G C -0.410 174.513 174.900 0.038 0.000 1.266 196 G CA 0.098 45.226 45.100 0.046 0.000 0.847 196 G HN 0.318 nan 8.290 nan 0.000 0.583 197 V N 1.898 121.812 119.914 0.001 0.000 2.711 197 V HA 0.424 4.544 4.120 0.000 0.000 0.304 197 V C -0.413 175.608 176.094 -0.120 0.000 1.097 197 V CA -0.887 61.402 62.300 -0.018 0.000 0.906 197 V CB 2.083 33.899 31.823 -0.011 0.000 1.015 197 V HN 0.856 nan 8.190 nan 0.000 0.427 198 K N 3.355 123.657 120.400 -0.164 0.000 2.316 198 K HA 0.863 5.183 4.320 0.000 0.000 0.251 198 K C -1.080 175.186 176.600 -0.556 0.000 0.934 198 K CA -0.912 55.096 56.287 -0.464 0.000 0.802 198 K CB 2.815 35.007 32.500 -0.513 0.000 1.171 198 K HN 0.558 nan 8.250 nan 0.000 0.426 199 V N -1.554 117.954 119.914 -0.676 0.000 2.540 199 V HA 0.564 4.684 4.120 0.000 0.000 0.302 199 V C -1.210 174.672 176.094 -0.354 0.000 1.035 199 V CA -0.806 61.271 62.300 -0.372 0.000 0.873 199 V CB 1.301 33.003 31.823 -0.203 0.000 0.992 199 V HN 0.761 nan 8.190 nan 0.000 0.428 200 W N 5.144 126.516 121.300 0.120 0.000 2.338 200 W HA 0.617 5.277 4.660 0.000 0.000 0.315 200 W C -0.900 175.672 176.519 0.089 0.000 1.005 200 W CA -0.825 56.605 57.345 0.141 0.000 1.380 200 W CB 1.815 31.311 29.460 0.061 0.000 1.235 200 W HN 0.557 nan 8.180 nan 0.000 0.409 201 I N 4.396 125.116 120.570 0.250 0.000 2.330 201 I HA 0.160 4.330 4.170 0.000 0.000 0.286 201 I C -0.403 175.854 176.117 0.232 0.000 1.025 201 I CA -0.802 60.608 61.300 0.182 0.000 1.197 201 I CB 0.784 38.835 38.000 0.086 0.000 1.358 201 I HN 0.061 nan 8.210 nan 0.000 0.467 202 F N 8.064 128.057 119.950 0.073 0.000 2.411 202 F HA 0.401 4.928 4.527 0.000 0.000 0.355 202 F C 0.510 176.327 175.800 0.029 0.000 1.117 202 F CA -0.553 57.478 58.000 0.051 0.000 1.139 202 F CB 0.773 39.797 39.000 0.039 0.000 1.120 202 F HN 0.381 nan 8.300 nan 0.000 0.493 203 K N 3.874 124.059 120.400 -0.360 0.000 2.167 203 K HA 0.450 4.770 4.320 0.000 0.000 0.214 203 K C 0.534 176.709 176.600 -0.707 0.000 1.024 203 K CA 0.340 56.358 56.287 -0.449 0.000 0.951 203 K CB -0.161 32.238 32.500 -0.168 0.000 0.907 203 K HN 0.660 nan 8.250 nan 0.000 0.459 204 G N 0.604 109.170 108.800 -0.389 0.000 2.662 204 G HA2 0.177 4.137 3.960 0.000 0.000 0.302 204 G HA3 0.177 4.137 3.960 0.000 0.000 0.302 204 G C -0.251 174.736 174.900 0.144 0.000 1.389 204 G CA -0.452 44.522 45.100 -0.210 0.000 0.998 204 G HN 0.012 nan 8.290 nan 0.000 0.502 205 E N 0.673 121.043 120.200 0.282 0.000 1.995 205 E HA -0.145 4.205 4.350 0.000 0.000 0.207 205 E C 1.486 178.181 176.600 0.160 0.000 1.016 205 E CA 0.667 57.257 56.400 0.317 0.000 0.865 205 E CB 0.007 29.847 29.700 0.232 0.000 0.797 205 E HN 0.345 nan 8.360 nan 0.000 0.491 206 I N 0.000 120.629 120.570 0.098 0.000 2.984 206 I HA 0.000 4.170 4.170 0.000 0.000 0.288 206 I CA 0.000 61.337 61.300 0.061 0.000 1.566 206 I CB 0.000 38.026 38.000 0.043 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494