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 3loc_1_C DATA FIRST_RESID 12 DATA SEQUENCE SRAVSAKKKA ILSAALDTFS QFGFHGTRLE QIAELAGVSK TNLLYYFPSK DATA SEQUENCE EALYIAVLRQ ILDIWLAPLK AFREDFAPLA AIKEYIRLKL EVSRDYPQAS DATA SEQUENCE RLFCXEXLAG APLLXDELTG DLKALIDEKS ALIAGWVKSG KLAPIDPQHL DATA SEQUENCE IFXIWASTQH YADFAPQVEA VTGATLRDEV FFNQTVENVQ RIIIEGIRPR 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.622 174.600 0.037 0.000 1.055 12 S CA 0.000 58.219 58.200 0.031 0.000 1.107 12 S CB 0.000 63.220 63.200 0.033 0.000 0.593 13 R N 1.507 122.025 120.500 0.030 0.000 2.061 13 R HA 0.244 4.686 4.340 0.170 0.000 0.230 13 R C 2.349 178.668 176.300 0.032 0.000 1.140 13 R CA 2.297 58.414 56.100 0.027 0.000 0.940 13 R CB -1.545 28.767 30.300 0.020 0.000 0.839 13 R HN 0.998 nan 8.270 nan 0.000 0.429 14 A N 0.272 123.113 122.820 0.035 0.000 1.929 14 A HA 0.126 4.548 4.320 0.170 0.000 0.216 14 A C 2.577 180.199 177.584 0.063 0.000 1.176 14 A CA 1.459 53.519 52.037 0.038 0.000 0.628 14 A CB -0.308 18.713 19.000 0.036 0.000 0.816 14 A HN 0.323 nan 8.150 nan 0.000 0.444 15 V N 0.293 120.265 119.914 0.096 0.000 2.295 15 V HA -0.230 3.992 4.120 0.170 0.000 0.246 15 V C 2.778 178.961 176.094 0.149 0.000 1.049 15 V CA 2.381 64.789 62.300 0.181 0.000 1.024 15 V CB -0.942 30.974 31.823 0.154 0.000 0.648 15 V HN 0.570 nan 8.190 nan 0.000 0.447 16 S N 0.653 116.407 115.700 0.090 0.000 2.368 16 S HA -0.159 4.413 4.470 0.170 0.000 0.225 16 S C 2.194 176.817 174.600 0.038 0.000 1.030 16 S CA 1.437 59.678 58.200 0.070 0.000 0.999 16 S CB -0.533 62.698 63.200 0.052 0.000 0.844 16 S HN 0.649 nan 8.310 nan 0.000 0.459 17 A N 1.696 124.529 122.820 0.021 0.000 1.897 17 A HA -0.019 4.403 4.320 0.170 0.000 0.215 17 A C 2.088 179.647 177.584 -0.041 0.000 1.181 17 A CA 1.174 53.210 52.037 -0.002 0.000 0.620 17 A CB -0.381 18.619 19.000 0.001 0.000 0.821 17 A HN 0.377 nan 8.150 nan 0.000 0.443 18 K N -0.278 120.074 120.400 -0.079 0.000 2.032 18 K HA -0.191 4.231 4.320 0.170 0.000 0.209 18 K C 2.204 178.629 176.600 -0.291 0.000 1.048 18 K CA 1.777 57.941 56.287 -0.205 0.000 0.927 18 K CB -0.170 32.143 32.500 -0.312 0.000 0.712 18 K HN 0.469 nan 8.250 nan 0.000 0.441 19 K N 1.432 121.668 120.400 -0.273 0.000 2.020 19 K HA -0.219 4.203 4.320 0.170 0.000 0.212 19 K C 2.004 178.621 176.600 0.028 0.000 1.050 19 K CA 1.769 57.993 56.287 -0.106 0.000 0.929 19 K CB 0.023 32.574 32.500 0.084 0.000 0.714 19 K HN -0.022 nan 8.250 nan 0.000 0.443 20 K N -0.391 120.019 120.400 0.016 0.000 2.032 20 K HA -0.167 4.256 4.320 0.170 0.000 0.209 20 K C 2.093 178.695 176.600 0.004 0.000 1.048 20 K CA 1.414 57.718 56.287 0.027 0.000 0.927 20 K CB -0.196 32.316 32.500 0.021 0.000 0.712 20 K HN 0.285 nan 8.250 nan 0.000 0.441 21 A N 1.140 123.944 122.820 -0.028 0.000 1.902 21 A HA -0.148 4.274 4.320 0.170 0.000 0.217 21 A C 2.061 179.622 177.584 -0.040 0.000 1.181 21 A CA 1.306 53.321 52.037 -0.037 0.000 0.623 21 A CB -0.534 18.436 19.000 -0.051 0.000 0.818 21 A HN 0.226 nan 8.150 nan 0.000 0.443 22 I N -0.420 120.124 120.570 -0.043 0.000 2.163 22 I HA -0.284 3.988 4.170 0.170 0.000 0.243 22 I C 2.426 178.513 176.117 -0.050 0.000 1.085 22 I CA 1.263 62.547 61.300 -0.027 0.000 1.347 22 I CB -0.380 37.650 38.000 0.049 0.000 1.044 22 I HN 0.289 nan 8.210 nan 0.000 0.408 23 L N -0.151 121.064 121.223 -0.013 0.000 2.017 23 L HA -0.245 4.197 4.340 0.170 0.000 0.208 23 L C 2.781 179.635 176.870 -0.027 0.000 1.073 23 L CA 1.713 56.526 54.840 -0.045 0.000 0.745 23 L CB -0.628 41.444 42.059 0.022 0.000 0.894 23 L HN 0.278 nan 8.230 nan 0.000 0.432 24 S N -0.280 115.413 115.700 -0.011 0.000 2.368 24 S HA -0.200 4.373 4.470 0.170 0.000 0.225 24 S C 2.122 176.708 174.600 -0.023 0.000 1.030 24 S CA 1.272 59.468 58.200 -0.007 0.000 0.999 24 S CB -0.148 63.048 63.200 -0.005 0.000 0.844 24 S HN 0.415 nan 8.310 nan 0.000 0.459 25 A N 1.315 124.108 122.820 -0.045 0.000 1.930 25 A HA 0.275 4.697 4.320 0.170 0.000 0.217 25 A C 2.491 180.004 177.584 -0.118 0.000 1.175 25 A CA 1.750 53.746 52.037 -0.068 0.000 0.627 25 A CB -1.379 17.575 19.000 -0.076 0.000 0.815 25 A HN 0.809 nan 8.150 nan 0.000 0.443 26 A N -0.289 122.446 122.820 -0.142 0.000 1.902 26 A HA -0.064 4.359 4.320 0.170 0.000 0.217 26 A C 2.123 179.658 177.584 -0.081 0.000 1.181 26 A CA 1.798 53.688 52.037 -0.245 0.000 0.623 26 A CB -0.639 18.283 19.000 -0.130 0.000 0.818 26 A HN 0.740 nan 8.150 nan 0.000 0.443 27 L N 0.112 121.357 121.223 0.036 0.000 2.046 27 L HA -0.150 4.293 4.340 0.170 0.000 0.208 27 L C 1.524 178.447 176.870 0.089 0.000 1.077 27 L CA 2.587 57.489 54.840 0.104 0.000 0.747 27 L CB -0.807 41.285 42.059 0.056 0.000 0.896 27 L HN 0.328 nan 8.230 nan 0.000 0.432 28 D N -1.103 119.317 120.400 0.034 0.000 2.117 28 D HA -0.126 4.617 4.640 0.170 0.000 0.198 28 D C 2.056 178.392 176.300 0.061 0.000 0.982 28 D CA 1.811 55.833 54.000 0.037 0.000 0.828 28 D CB -0.226 40.583 40.800 0.014 0.000 0.967 28 D HN 0.381 nan 8.370 nan 0.000 0.464 29 T N -0.010 114.549 114.554 0.008 0.000 2.809 29 T HA -0.025 4.427 4.350 0.170 0.000 0.260 29 T C 1.943 176.723 174.700 0.134 0.000 1.039 29 T CA 0.500 62.625 62.100 0.041 0.000 1.141 29 T CB -0.515 68.249 68.868 -0.174 0.000 0.869 29 T HN 0.132 nan 8.240 nan 0.000 0.437 30 F N 2.367 122.412 119.950 0.158 0.000 2.126 30 F HA -0.182 4.448 4.527 0.171 0.000 0.299 30 F C 2.968 178.873 175.800 0.175 0.000 1.096 30 F CA 1.124 59.245 58.000 0.201 0.000 1.255 30 F CB -0.456 38.705 39.000 0.268 0.000 0.997 30 F HN 0.202 nan 8.300 nan 0.000 0.479 31 S N -0.199 115.680 115.700 0.299 0.000 2.423 31 S HA -0.188 4.384 4.470 0.170 0.000 0.231 31 S C 2.008 176.657 174.600 0.083 0.000 1.014 31 S CA 1.009 59.310 58.200 0.169 0.000 0.965 31 S CB -1.110 62.157 63.200 0.111 0.000 0.785 31 S HN 0.494 nan 8.310 nan 0.000 0.495 32 Q N 1.154 120.988 119.800 0.057 0.000 1.994 32 Q HA 0.222 4.664 4.340 0.170 0.000 0.198 32 Q C 1.792 177.621 176.000 -0.284 0.000 0.976 32 Q CA 1.506 57.204 55.803 -0.175 0.000 0.828 32 Q CB -1.291 27.288 28.738 -0.266 0.000 0.894 32 Q HN 0.809 nan 8.270 nan 0.000 0.432 33 F N -0.286 119.700 119.950 0.060 0.000 2.727 33 F HA 0.481 5.110 4.527 0.170 0.000 0.302 33 F C 1.506 177.369 175.800 0.105 0.000 1.097 33 F CA 0.189 58.224 58.000 0.058 0.000 1.330 33 F CB 0.430 39.441 39.000 0.018 0.000 1.084 33 F HN 0.586 nan 8.300 nan 0.000 0.578 34 G N 0.848 109.832 108.800 0.307 0.000 2.888 34 G HA2 -0.363 3.700 3.960 0.170 0.000 0.441 34 G HA3 -0.363 3.700 3.960 0.170 0.000 0.441 34 G C 0.334 175.431 174.900 0.329 0.000 1.461 34 G CA -0.064 45.215 45.100 0.299 0.000 0.897 34 G HN 0.215 nan 8.290 nan 0.000 0.547 35 F N 0.484 120.439 119.950 0.008 0.000 2.069 35 F HA -0.126 4.504 4.527 0.172 0.000 0.298 35 F C 2.623 178.324 175.800 -0.166 0.000 1.113 35 F CA 2.953 60.764 58.000 -0.315 0.000 1.214 35 F CB -0.195 38.204 39.000 -1.002 0.000 0.978 35 F HN 0.586 nan 8.300 nan 0.000 0.474 36 H N -0.854 118.153 119.070 -0.105 0.000 2.343 36 H HA 0.079 4.737 4.556 0.170 0.000 0.303 36 H C 2.510 177.766 175.328 -0.121 0.000 1.068 36 H CA 1.191 57.133 56.048 -0.176 0.000 1.359 36 H CB -1.115 28.653 29.762 0.010 0.000 1.402 36 H HN 0.414 nan 8.280 nan 0.000 0.515 37 G N 0.800 109.679 108.800 0.132 0.000 2.450 37 G HA2 -0.199 3.863 3.960 0.170 0.000 0.220 37 G HA3 -0.199 3.863 3.960 0.170 0.000 0.220 37 G C 0.726 175.640 174.900 0.023 0.000 1.130 37 G CA 0.774 45.947 45.100 0.121 0.000 0.760 37 G HN 0.252 nan 8.290 nan 0.000 0.557 38 T N 1.364 115.927 114.554 0.015 0.000 2.930 38 T HA 0.399 4.851 4.350 0.170 0.000 0.306 38 T C 0.312 174.877 174.700 -0.226 0.000 1.045 38 T CA 0.102 62.121 62.100 -0.135 0.000 1.134 38 T CB 0.908 69.743 68.868 -0.055 0.000 0.961 38 T HN 0.162 nan 8.240 nan 0.000 0.545 39 R N 2.331 122.658 120.500 -0.290 0.000 2.664 39 R HA 0.401 4.843 4.340 0.170 0.000 0.286 39 R C 1.186 177.356 176.300 -0.216 0.000 0.967 39 R CA -0.852 55.113 56.100 -0.225 0.000 0.933 39 R CB 1.399 31.576 30.300 -0.205 0.000 1.146 39 R HN 0.545 nan 8.270 nan 0.000 0.468 40 L N 2.255 123.388 121.223 -0.150 0.000 2.127 40 L HA -0.242 4.200 4.340 0.170 0.000 0.211 40 L C 2.815 179.620 176.870 -0.109 0.000 1.089 40 L CA 2.085 56.856 54.840 -0.115 0.000 0.757 40 L CB -0.453 41.579 42.059 -0.044 0.000 0.899 40 L HN 0.911 nan 8.230 nan 0.000 0.434 41 E N -0.055 120.081 120.200 -0.107 0.000 2.150 41 E HA -0.256 4.196 4.350 0.170 0.000 0.193 41 E C 1.955 178.484 176.600 -0.118 0.000 0.985 41 E CA 1.262 57.608 56.400 -0.091 0.000 0.814 41 E CB -0.574 29.077 29.700 -0.080 0.000 0.752 41 E HN 0.643 nan 8.360 nan 0.000 0.466 42 Q N -0.607 119.088 119.800 -0.174 0.000 2.124 42 Q HA -0.020 4.423 4.340 0.170 0.000 0.202 42 Q C 2.421 178.322 176.000 -0.164 0.000 0.977 42 Q CA 1.558 57.242 55.803 -0.198 0.000 0.850 42 Q CB -0.243 28.301 28.738 -0.324 0.000 0.901 42 Q HN 0.651 nan 8.270 nan 0.000 0.429 43 I N 0.417 120.876 120.570 -0.185 0.000 2.193 43 I HA -0.238 4.034 4.170 0.170 0.000 0.240 43 I C 2.468 178.522 176.117 -0.105 0.000 1.084 43 I CA 0.836 62.033 61.300 -0.172 0.000 1.365 43 I CB -0.482 37.379 38.000 -0.231 0.000 1.064 43 I HN 0.146 nan 8.210 nan 0.000 0.410 44 A N 0.551 123.324 122.820 -0.079 0.000 1.892 44 A HA -0.325 4.097 4.320 0.170 0.000 0.218 44 A C 2.298 179.855 177.584 -0.044 0.000 1.188 44 A CA 2.381 54.392 52.037 -0.043 0.000 0.631 44 A CB -0.830 18.157 19.000 -0.021 0.000 0.822 44 A HN 0.544 nan 8.150 nan 0.000 0.447 45 E N -0.771 119.397 120.200 -0.054 0.000 2.031 45 E HA -0.216 4.236 4.350 0.170 0.000 0.193 45 E C 1.920 178.494 176.600 -0.042 0.000 0.994 45 E CA 1.421 57.793 56.400 -0.045 0.000 0.800 45 E CB -0.273 29.397 29.700 -0.050 0.000 0.752 45 E HN 0.403 nan 8.360 nan 0.000 0.447 46 L N 0.754 121.946 121.223 -0.051 0.000 2.079 46 L HA -0.128 4.314 4.340 0.170 0.000 0.210 46 L C 2.182 179.028 176.870 -0.040 0.000 1.081 46 L CA 2.159 56.974 54.840 -0.042 0.000 0.752 46 L CB -0.539 41.492 42.059 -0.047 0.000 0.896 46 L HN 0.253 nan 8.230 nan 0.000 0.433 47 A N -1.112 121.679 122.820 -0.048 0.000 2.167 47 A HA 0.309 4.731 4.320 0.170 0.000 0.214 47 A C 1.623 179.183 177.584 -0.040 0.000 1.151 47 A CA 0.675 52.684 52.037 -0.046 0.000 0.735 47 A CB -0.929 18.039 19.000 -0.054 0.000 0.802 47 A HN 0.802 nan 8.150 nan 0.000 0.467 48 G N -0.852 107.928 108.800 -0.033 0.000 2.256 48 G HA2 -0.012 4.051 3.960 0.170 0.000 0.272 48 G HA3 -0.012 4.051 3.960 0.170 0.000 0.272 48 G C 0.148 175.034 174.900 -0.023 0.000 1.076 48 G CA 0.765 45.849 45.100 -0.026 0.000 0.882 48 G HN 1.851 nan 8.290 nan 0.000 0.497 49 V N -3.241 116.660 119.914 -0.021 0.000 3.160 49 V HA 0.969 5.192 4.120 0.170 0.000 0.310 49 V C 0.514 176.610 176.094 0.003 0.000 1.181 49 V CA -0.178 62.118 62.300 -0.007 0.000 1.047 49 V CB 1.631 33.449 31.823 -0.007 0.000 1.068 49 V HN 1.579 nan 8.190 nan 0.000 0.441 50 S N 0.467 116.178 115.700 0.018 0.000 2.601 50 S HA 0.326 4.898 4.470 0.170 0.000 0.271 50 S C 0.864 175.490 174.600 0.043 0.000 1.305 50 S CA 0.208 58.421 58.200 0.023 0.000 1.022 50 S CB 1.174 64.388 63.200 0.023 0.000 0.940 50 S HN 1.053 nan 8.310 nan 0.000 0.525 51 K N 0.992 121.413 120.400 0.035 0.000 2.063 51 K HA -0.136 4.286 4.320 0.170 0.000 0.208 51 K C 1.749 178.402 176.600 0.088 0.000 1.048 51 K CA 1.968 58.283 56.287 0.046 0.000 0.928 51 K CB -0.901 31.613 32.500 0.024 0.000 0.713 51 K HN 0.834 nan 8.250 nan 0.000 0.442 52 T N 0.429 115.035 114.554 0.086 0.000 2.821 52 T HA -0.118 4.335 4.350 0.170 0.000 0.267 52 T C 1.634 176.444 174.700 0.184 0.000 1.046 52 T CA 1.397 63.571 62.100 0.124 0.000 1.139 52 T CB -0.336 68.584 68.868 0.085 0.000 0.871 52 T HN 0.427 nan 8.240 nan 0.000 0.454 53 N N 0.649 119.438 118.700 0.147 0.000 2.106 53 N HA -0.012 4.830 4.740 0.170 0.000 0.188 53 N C 2.049 177.765 175.510 0.344 0.000 1.029 53 N CA 0.639 53.811 53.050 0.203 0.000 0.848 53 N CB -0.150 38.422 38.487 0.142 0.000 1.007 53 N HN 0.261 nan 8.380 nan 0.000 0.423 54 L N 1.263 122.637 121.223 0.252 0.000 2.043 54 L HA -0.179 4.263 4.340 0.170 0.000 0.212 54 L C 2.015 179.103 176.870 0.362 0.000 1.075 54 L CA 1.255 56.269 54.840 0.291 0.000 0.752 54 L CB -0.206 41.956 42.059 0.172 0.000 0.891 54 L HN 0.257 nan 8.230 nan 0.000 0.432 55 L N -1.711 119.674 121.223 0.271 0.000 2.275 55 L HA -0.218 4.224 4.340 0.170 0.000 0.215 55 L C 2.085 179.050 176.870 0.159 0.000 1.119 55 L CA 0.747 55.713 54.840 0.210 0.000 0.790 55 L CB -0.445 41.702 42.059 0.147 0.000 0.919 55 L HN 0.277 nan 8.230 nan 0.000 0.443 56 Y N -1.860 118.491 120.300 0.084 0.000 2.457 56 Y HA -0.174 4.479 4.550 0.170 0.000 0.292 56 Y C 1.965 177.738 175.900 -0.211 0.000 1.125 56 Y CA 1.180 59.243 58.100 -0.062 0.000 1.254 56 Y CB -0.073 38.315 38.460 -0.119 0.000 1.012 56 Y HN 0.088 nan 8.280 nan 0.000 0.555 57 Y N -2.458 117.858 120.300 0.027 0.000 2.347 57 Y HA 0.120 4.772 4.550 0.170 0.000 0.294 57 Y C -0.130 175.381 175.900 -0.647 0.000 1.117 57 Y CA 0.544 58.471 58.100 -0.289 0.000 1.184 57 Y CB 0.280 38.624 38.460 -0.194 0.000 1.047 57 Y HN -0.227 nan 8.280 nan 0.000 0.546 58 F N 0.300 120.367 119.950 0.194 0.000 2.671 58 F HA 0.336 4.965 4.527 0.170 0.000 0.332 58 F C -2.109 173.742 175.800 0.085 0.000 1.189 58 F CA -2.325 55.751 58.000 0.127 0.000 0.988 58 F CB 1.692 40.783 39.000 0.152 0.000 1.258 58 F HN -0.261 nan 8.300 nan 0.000 0.471 59 P HA 0.016 nan 4.420 nan 0.000 0.245 59 P C -0.085 177.280 177.300 0.108 0.000 1.212 59 P CA 0.624 63.773 63.100 0.080 0.000 0.774 59 P CB 0.540 32.245 31.700 0.009 0.000 0.999 60 S N -2.493 113.306 115.700 0.165 0.000 2.588 60 S HA 0.347 4.919 4.470 0.170 0.000 0.269 60 S C 0.730 175.448 174.600 0.197 0.000 1.157 60 S CA -0.817 57.472 58.200 0.149 0.000 0.824 60 S CB 1.808 65.083 63.200 0.124 0.000 1.126 60 S HN -0.202 nan 8.310 nan 0.000 0.464 61 K N 0.712 121.223 120.400 0.184 0.000 2.057 61 K HA -0.138 4.285 4.320 0.170 0.000 0.207 61 K C 1.955 178.809 176.600 0.423 0.000 1.049 61 K CA 1.843 58.286 56.287 0.260 0.000 0.931 61 K CB -0.391 32.166 32.500 0.094 0.000 0.714 61 K HN 0.764 nan 8.250 nan 0.000 0.440 62 E N -0.049 120.376 120.200 0.374 0.000 2.070 62 E HA -0.251 4.202 4.350 0.170 0.000 0.197 62 E C 1.765 178.470 176.600 0.175 0.000 1.004 62 E CA 1.379 57.913 56.400 0.223 0.000 0.805 62 E CB -0.184 29.572 29.700 0.093 0.000 0.744 62 E HN 0.423 nan 8.360 nan 0.000 0.451 63 A N 0.899 123.829 122.820 0.184 0.000 1.933 63 A HA -0.162 4.260 4.320 0.170 0.000 0.218 63 A C 2.115 179.816 177.584 0.195 0.000 1.175 63 A CA 1.306 53.456 52.037 0.190 0.000 0.628 63 A CB -0.589 18.546 19.000 0.226 0.000 0.814 63 A HN 0.397 nan 8.150 nan 0.000 0.444 64 L N -1.606 119.719 121.223 0.170 0.000 2.027 64 L HA -0.096 4.346 4.340 0.170 0.000 0.206 64 L C 2.232 179.142 176.870 0.066 0.000 1.074 64 L CA 2.238 57.029 54.840 -0.080 0.000 0.745 64 L CB -1.220 40.817 42.059 -0.036 0.000 0.898 64 L HN 0.530 nan 8.230 nan 0.000 0.433 65 Y N -0.344 119.969 120.300 0.021 0.000 2.128 65 Y HA -0.273 4.380 4.550 0.172 0.000 0.284 65 Y C 2.403 178.181 175.900 -0.203 0.000 1.154 65 Y CA 2.112 60.038 58.100 -0.291 0.000 1.149 65 Y CB -0.142 37.995 38.460 -0.539 0.000 0.976 65 Y HN 0.211 nan 8.280 nan 0.000 0.505 66 I N 0.264 120.825 120.570 -0.015 0.000 2.361 66 I HA -0.286 3.987 4.170 0.170 0.000 0.251 66 I C 2.573 178.647 176.117 -0.072 0.000 1.133 66 I CA 1.336 62.592 61.300 -0.075 0.000 1.413 66 I CB -0.667 37.334 38.000 0.002 0.000 1.073 66 I HN 0.349 nan 8.210 nan 0.000 0.424 67 A N -0.086 122.723 122.820 -0.018 0.000 1.898 67 A HA -0.179 4.243 4.320 0.170 0.000 0.216 67 A C 2.496 180.045 177.584 -0.059 0.000 1.181 67 A CA 1.962 54.009 52.037 0.018 0.000 0.620 67 A CB -1.146 17.922 19.000 0.114 0.000 0.819 67 A HN 0.353 nan 8.150 nan 0.000 0.442 68 V N -0.900 118.942 119.914 -0.120 0.000 2.548 68 V HA -0.113 4.109 4.120 0.170 0.000 0.249 68 V C 2.122 178.112 176.094 -0.174 0.000 1.055 68 V CA 1.956 64.186 62.300 -0.117 0.000 1.065 68 V CB -0.529 31.258 31.823 -0.060 0.000 0.681 68 V HN 0.469 nan 8.190 nan 0.000 0.462 69 L N -0.182 120.891 121.223 -0.250 0.000 2.109 69 L HA -0.029 4.413 4.340 0.170 0.000 0.207 69 L C 2.866 179.661 176.870 -0.126 0.000 1.086 69 L CA 1.719 56.435 54.840 -0.207 0.000 0.760 69 L CB -0.536 41.355 42.059 -0.279 0.000 0.910 69 L HN 0.314 nan 8.230 nan 0.000 0.437 70 R N 0.119 120.560 120.500 -0.098 0.000 2.120 70 R HA -0.148 4.294 4.340 0.170 0.000 0.234 70 R C 2.239 178.478 176.300 -0.102 0.000 1.123 70 R CA 1.388 57.451 56.100 -0.062 0.000 0.975 70 R CB -0.258 30.030 30.300 -0.020 0.000 0.866 70 R HN 0.358 nan 8.270 nan 0.000 0.446 71 Q N -0.443 119.286 119.800 -0.117 0.000 2.050 71 Q HA -0.175 4.267 4.340 0.170 0.000 0.202 71 Q C 2.140 177.973 176.000 -0.277 0.000 0.980 71 Q CA 1.902 57.618 55.803 -0.145 0.000 0.840 71 Q CB -0.181 28.493 28.738 -0.107 0.000 0.898 71 Q HN 0.404 nan 8.270 nan 0.000 0.424 72 I N 0.241 120.576 120.570 -0.391 0.000 2.353 72 I HA -0.235 4.037 4.170 0.170 0.000 0.248 72 I C 1.990 177.597 176.117 -0.850 0.000 1.119 72 I CA 0.627 61.494 61.300 -0.722 0.000 1.417 72 I CB 0.079 37.560 38.000 -0.865 0.000 1.078 72 I HN 0.163 nan 8.210 nan 0.000 0.421 73 L N 0.443 121.352 121.223 -0.523 0.000 2.013 73 L HA -0.289 4.153 4.340 0.170 0.000 0.212 73 L C 2.113 178.907 176.870 -0.127 0.000 1.073 73 L CA 1.656 56.345 54.840 -0.252 0.000 0.753 73 L CB -0.742 41.268 42.059 -0.081 0.000 0.890 73 L HN 0.291 nan 8.230 nan 0.000 0.432 74 D N -0.175 120.141 120.400 -0.140 0.000 2.117 74 D HA -0.140 4.602 4.640 0.170 0.000 0.198 74 D C 2.236 178.491 176.300 -0.075 0.000 0.982 74 D CA 1.212 55.165 54.000 -0.078 0.000 0.828 74 D CB -0.042 40.717 40.800 -0.069 0.000 0.967 74 D HN 0.315 nan 8.370 nan 0.000 0.464 75 I N -0.225 120.243 120.570 -0.169 0.000 2.202 75 I HA -0.238 4.034 4.170 0.170 0.000 0.242 75 I C 2.243 178.365 176.117 0.009 0.000 1.091 75 I CA 0.645 61.848 61.300 -0.162 0.000 1.368 75 I CB -0.161 37.603 38.000 -0.394 0.000 1.058 75 I HN 0.081 nan 8.210 nan 0.000 0.410 76 W N 0.784 121.984 121.300 -0.168 0.000 2.342 76 W HA -0.124 4.645 4.660 0.181 0.000 0.297 76 W C 2.315 178.820 176.519 -0.024 0.000 1.213 76 W CA 1.034 58.299 57.345 -0.133 0.000 1.251 76 W CB -0.833 28.445 29.460 -0.303 0.000 1.136 76 W HN 0.150 nan 8.180 nan 0.000 0.526 77 L N -0.807 120.525 121.223 0.181 0.000 2.416 77 L HA 0.058 4.500 4.340 0.170 0.000 0.216 77 L C 2.560 179.452 176.870 0.037 0.000 1.098 77 L CA 0.569 55.470 54.840 0.102 0.000 0.840 77 L CB -1.033 41.063 42.059 0.062 0.000 0.981 77 L HN -0.191 nan 8.230 nan 0.000 0.462 78 A N 1.538 124.388 122.820 0.049 0.000 1.894 78 A HA -0.227 4.196 4.320 0.170 0.000 0.220 78 A C -0.121 177.478 177.584 0.024 0.000 1.237 78 A CA 2.334 54.394 52.037 0.038 0.000 0.660 78 A CB -1.999 17.033 19.000 0.053 0.000 0.835 78 A HN 0.266 nan 8.150 nan 0.000 0.461 79 P HA -0.140 nan 4.420 nan 0.000 0.214 79 P C 1.699 178.800 177.300 -0.331 0.000 1.163 79 P CA 1.073 64.171 63.100 -0.004 0.000 0.883 79 P CB -0.148 31.627 31.700 0.124 0.000 0.788 80 L N -0.109 120.703 121.223 -0.685 0.000 2.079 80 L HA -0.157 4.285 4.340 0.170 0.000 0.210 80 L C 2.023 178.597 176.870 -0.493 0.000 1.081 80 L CA 1.958 56.194 54.840 -1.006 0.000 0.752 80 L CB -1.034 40.640 42.059 -0.642 0.000 0.896 80 L HN -0.163 nan 8.230 nan 0.000 0.433 81 K N -0.622 119.656 120.400 -0.203 0.000 2.057 81 K HA -0.094 4.328 4.320 0.170 0.000 0.207 81 K C 1.938 178.526 176.600 -0.019 0.000 1.049 81 K CA 1.341 57.579 56.287 -0.081 0.000 0.931 81 K CB -0.410 32.074 32.500 -0.026 0.000 0.714 81 K HN 0.446 nan 8.250 nan 0.000 0.440 82 A N 1.128 123.980 122.820 0.052 0.000 2.216 82 A HA -0.068 4.355 4.320 0.170 0.000 0.214 82 A C 0.296 178.005 177.584 0.207 0.000 1.160 82 A CA 0.422 52.561 52.037 0.171 0.000 0.725 82 A CB -0.487 18.675 19.000 0.269 0.000 0.784 82 A HN 0.069 nan 8.150 nan 0.000 0.472 83 F N 1.205 121.087 119.950 -0.113 0.000 2.578 83 F HA 0.261 4.802 4.527 0.024 0.000 0.376 83 F C 1.002 176.484 175.800 -0.531 0.000 1.085 83 F CA -0.073 57.760 58.000 -0.279 0.000 1.260 83 F CB 0.303 39.252 39.000 -0.084 0.000 1.095 83 F HN 0.111 nan 8.300 nan 0.000 0.573 84 R N 1.058 120.978 120.500 -0.967 0.000 2.803 84 R HA 0.145 4.588 4.340 0.170 0.000 0.276 84 R C 1.156 177.287 176.300 -0.282 0.000 0.978 84 R CA -0.538 55.182 56.100 -0.633 0.000 0.939 84 R CB 1.359 31.236 30.300 -0.705 0.000 1.179 84 R HN 0.599 nan 8.270 nan 0.000 0.472 85 E N 1.060 121.157 120.200 -0.172 0.000 2.236 85 E HA -0.237 4.216 4.350 0.170 0.000 0.205 85 E C 0.340 177.105 176.600 0.276 0.000 1.028 85 E CA 2.495 58.831 56.400 -0.107 0.000 0.827 85 E CB -0.136 29.512 29.700 -0.086 0.000 0.735 85 E HN 0.730 nan 8.360 nan 0.000 0.470 86 D N -2.260 118.314 120.400 0.289 0.000 2.469 86 D HA 0.159 4.901 4.640 0.170 0.000 0.213 86 D C 0.097 176.595 176.300 0.330 0.000 1.135 86 D CA -0.608 53.580 54.000 0.313 0.000 0.834 86 D CB -0.609 40.299 40.800 0.180 0.000 1.009 86 D HN 0.281 nan 8.370 nan 0.000 0.507 87 F N 2.353 122.376 119.950 0.123 0.000 2.586 87 F HA 0.360 4.984 4.527 0.163 0.000 0.344 87 F C 1.332 176.913 175.800 -0.365 0.000 1.188 87 F CA -1.690 56.243 58.000 -0.112 0.000 1.359 87 F CB 0.196 39.106 39.000 -0.149 0.000 1.129 87 F HN -0.035 nan 8.300 nan 0.000 0.609 88 A N 4.776 127.475 122.820 -0.201 0.000 2.376 88 A HA 0.370 4.792 4.320 0.170 0.000 0.298 88 A C -1.698 175.603 177.584 -0.473 0.000 1.271 88 A CA -1.147 50.689 52.037 -0.335 0.000 0.926 88 A CB -0.247 18.610 19.000 -0.238 0.000 1.141 88 A HN 0.471 nan 8.150 nan 0.000 0.539 89 P HA -0.162 nan 4.420 nan 0.000 0.215 89 P C 1.383 178.428 177.300 -0.425 0.000 1.153 89 P CA 0.961 63.517 63.100 -0.906 0.000 0.853 89 P CB 0.090 30.967 31.700 -1.372 0.000 0.788 90 L N -0.971 120.065 121.223 -0.311 0.000 2.027 90 L HA -0.112 4.330 4.340 0.170 0.000 0.206 90 L C 2.579 179.374 176.870 -0.126 0.000 1.074 90 L CA 1.539 56.280 54.840 -0.166 0.000 0.745 90 L CB -1.289 40.689 42.059 -0.134 0.000 0.898 90 L HN -0.075 nan 8.230 nan 0.000 0.433 91 A N 0.102 122.827 122.820 -0.158 0.000 1.940 91 A HA -0.194 4.228 4.320 0.170 0.000 0.219 91 A C 2.518 180.038 177.584 -0.106 0.000 1.176 91 A CA 1.838 53.798 52.037 -0.128 0.000 0.631 91 A CB -0.718 18.188 19.000 -0.157 0.000 0.814 91 A HN 0.408 nan 8.150 nan 0.000 0.446 92 A N -0.171 122.547 122.820 -0.171 0.000 1.898 92 A HA -0.047 4.376 4.320 0.170 0.000 0.216 92 A C 2.095 179.744 177.584 0.108 0.000 1.181 92 A CA 1.502 53.453 52.037 -0.144 0.000 0.620 92 A CB -0.564 18.189 19.000 -0.412 0.000 0.819 92 A HN 0.491 nan 8.150 nan 0.000 0.442 93 I N -0.821 119.819 120.570 0.115 0.000 2.394 93 I HA -0.220 4.052 4.170 0.170 0.000 0.251 93 I C 2.440 178.693 176.117 0.228 0.000 1.136 93 I CA 1.255 62.746 61.300 0.318 0.000 1.425 93 I CB -0.209 37.929 38.000 0.230 0.000 1.079 93 I HN 0.269 nan 8.210 nan 0.000 0.425 94 K N 0.537 120.999 120.400 0.102 0.000 2.009 94 K HA -0.249 4.174 4.320 0.170 0.000 0.210 94 K C 2.136 178.798 176.600 0.102 0.000 1.049 94 K CA 1.625 57.948 56.287 0.061 0.000 0.929 94 K CB -0.078 32.426 32.500 0.007 0.000 0.714 94 K HN 0.031 nan 8.250 nan 0.000 0.440 95 E N 0.001 120.281 120.200 0.132 0.000 2.150 95 E HA -0.164 4.288 4.350 0.170 0.000 0.193 95 E C 1.564 178.327 176.600 0.271 0.000 0.985 95 E CA 1.120 57.616 56.400 0.160 0.000 0.814 95 E CB -0.202 29.575 29.700 0.128 0.000 0.752 95 E HN 0.406 nan 8.360 nan 0.000 0.466 96 Y N -0.046 120.367 120.300 0.187 0.000 2.145 96 Y HA -0.198 4.435 4.550 0.138 0.000 0.286 96 Y C 2.022 178.005 175.900 0.139 0.000 1.145 96 Y CA 1.197 59.420 58.100 0.206 0.000 1.148 96 Y CB -0.014 38.628 38.460 0.302 0.000 0.981 96 Y HN -0.006 nan 8.280 nan 0.000 0.507 97 I N 0.435 121.044 120.570 0.064 0.000 2.226 97 I HA -0.336 3.937 4.170 0.170 0.000 0.245 97 I C 2.678 178.781 176.117 -0.024 0.000 1.100 97 I CA 1.670 62.922 61.300 -0.079 0.000 1.374 97 I CB -0.436 37.531 38.000 -0.055 0.000 1.057 97 I HN 0.205 nan 8.210 nan 0.000 0.413 98 R N 1.348 121.871 120.500 0.039 0.000 2.081 98 R HA -0.153 4.290 4.340 0.170 0.000 0.235 98 R C 2.311 178.699 176.300 0.147 0.000 1.131 98 R CA 1.412 57.550 56.100 0.063 0.000 0.960 98 R CB -0.221 30.127 30.300 0.079 0.000 0.856 98 R HN 0.307 nan 8.270 nan 0.000 0.436 99 L N 0.774 122.101 121.223 0.172 0.000 2.046 99 L HA -0.162 4.281 4.340 0.170 0.000 0.208 99 L C 2.548 179.536 176.870 0.197 0.000 1.077 99 L CA 1.186 56.149 54.840 0.205 0.000 0.747 99 L CB -0.384 41.819 42.059 0.240 0.000 0.896 99 L HN 0.128 nan 8.230 nan 0.000 0.432 100 K N 0.281 120.758 120.400 0.129 0.000 2.097 100 K HA -0.123 4.299 4.320 0.170 0.000 0.206 100 K C 2.097 178.773 176.600 0.128 0.000 1.049 100 K CA 1.281 57.614 56.287 0.075 0.000 0.933 100 K CB -0.435 31.994 32.500 -0.119 0.000 0.717 100 K HN 0.322 nan 8.250 nan 0.000 0.442 101 L N 0.886 122.173 121.223 0.107 0.000 2.093 101 L HA -0.165 4.278 4.340 0.170 0.000 0.208 101 L C 2.255 179.356 176.870 0.385 0.000 1.085 101 L CA 1.152 56.084 54.840 0.154 0.000 0.755 101 L CB -0.341 41.666 42.059 -0.087 0.000 0.904 101 L HN 0.231 nan 8.230 nan 0.000 0.435 102 E N -0.431 120.000 120.200 0.386 0.000 2.118 102 E HA -0.203 4.249 4.350 0.170 0.000 0.195 102 E C 2.236 179.012 176.600 0.293 0.000 0.992 102 E CA 1.346 57.939 56.400 0.322 0.000 0.804 102 E CB -0.058 29.782 29.700 0.234 0.000 0.741 102 E HN 0.282 nan 8.360 nan 0.000 0.458 103 V N 0.672 120.773 119.914 0.311 0.000 2.453 103 V HA -0.197 4.025 4.120 0.170 0.000 0.247 103 V C 2.188 178.513 176.094 0.385 0.000 1.048 103 V CA 1.587 64.108 62.300 0.369 0.000 1.049 103 V CB -0.254 31.766 31.823 0.329 0.000 0.672 103 V HN 0.185 nan 8.190 nan 0.000 0.457 104 S N -0.654 115.251 115.700 0.342 0.000 2.419 104 S HA -0.209 4.363 4.470 0.170 0.000 0.233 104 S C 2.095 176.866 174.600 0.286 0.000 1.016 104 S CA 1.575 59.968 58.200 0.322 0.000 0.974 104 S CB -0.304 63.083 63.200 0.311 0.000 0.786 104 S HN 0.544 nan 8.310 nan 0.000 0.492 105 R N 0.803 121.470 120.500 0.278 0.000 2.080 105 R HA -0.030 4.412 4.340 0.170 0.000 0.222 105 R C 0.898 177.260 176.300 0.104 0.000 1.107 105 R CA 1.411 57.629 56.100 0.196 0.000 0.980 105 R CB -0.031 30.354 30.300 0.142 0.000 0.879 105 R HN 0.244 nan 8.270 nan 0.000 0.439 106 D N -1.058 119.410 120.400 0.113 0.000 2.327 106 D HA -0.028 4.714 4.640 0.170 0.000 0.205 106 D C -0.106 176.046 176.300 -0.247 0.000 0.989 106 D CA 0.879 54.829 54.000 -0.082 0.000 0.873 106 D CB 0.413 41.152 40.800 -0.101 0.000 0.955 106 D HN 0.288 nan 8.370 nan 0.000 0.515 107 Y N 0.091 120.425 120.300 0.057 0.000 2.517 107 Y HA 0.221 4.875 4.550 0.173 0.000 0.330 107 Y C -1.674 174.260 175.900 0.056 0.000 0.917 107 Y CA -1.453 56.663 58.100 0.028 0.000 1.131 107 Y CB 1.347 39.795 38.460 -0.021 0.000 1.175 107 Y HN -0.079 nan 8.280 nan 0.000 0.620 108 P HA -0.214 nan 4.420 nan 0.000 0.219 108 P C 1.341 178.720 177.300 0.131 0.000 1.150 108 P CA 1.453 64.651 63.100 0.164 0.000 0.814 108 P CB 0.442 32.217 31.700 0.125 0.000 0.787 109 Q N 0.716 120.574 119.800 0.096 0.000 2.119 109 Q HA -0.065 4.377 4.340 0.170 0.000 0.201 109 Q C 2.125 178.172 176.000 0.078 0.000 0.972 109 Q CA 2.024 57.873 55.803 0.076 0.000 0.847 109 Q CB -1.755 27.014 28.738 0.052 0.000 0.903 109 Q HN 0.176 nan 8.270 nan 0.000 0.433 110 A N 1.280 124.144 122.820 0.073 0.000 1.902 110 A HA -0.151 4.271 4.320 0.170 0.000 0.217 110 A C 2.419 179.997 177.584 -0.010 0.000 1.181 110 A CA 1.989 54.021 52.037 -0.008 0.000 0.623 110 A CB -0.930 18.024 19.000 -0.077 0.000 0.818 110 A HN 0.482 nan 8.150 nan 0.000 0.443 111 S N -0.808 114.947 115.700 0.092 0.000 2.359 111 S HA -0.216 4.356 4.470 0.170 0.000 0.224 111 S C 2.210 176.976 174.600 0.277 0.000 1.035 111 S CA 1.808 60.177 58.200 0.282 0.000 1.018 111 S CB -0.287 63.139 63.200 0.377 0.000 0.876 111 S HN 0.561 nan 8.310 nan 0.000 0.448 112 R N 0.211 120.821 120.500 0.183 0.000 2.105 112 R HA 0.010 4.452 4.340 0.170 0.000 0.239 112 R C 2.205 178.585 176.300 0.133 0.000 1.135 112 R CA 1.332 57.517 56.100 0.142 0.000 0.967 112 R CB -0.577 29.775 30.300 0.087 0.000 0.861 112 R HN 0.386 nan 8.270 nan 0.000 0.442 113 L N -0.504 120.788 121.223 0.114 0.000 2.093 113 L HA -0.061 4.381 4.340 0.170 0.000 0.208 113 L C 1.807 178.720 176.870 0.072 0.000 1.085 113 L CA 1.560 56.448 54.840 0.079 0.000 0.755 113 L CB -0.510 41.570 42.059 0.035 0.000 0.904 113 L HN 0.127 nan 8.230 nan 0.000 0.435 114 F N -0.411 119.526 119.950 -0.022 0.000 2.134 114 F HA -0.170 4.461 4.527 0.173 0.000 0.299 114 F C 2.022 177.869 175.800 0.078 0.000 1.097 114 F CA 0.985 58.989 58.000 0.006 0.000 1.264 114 F CB -0.389 38.669 39.000 0.097 0.000 1.001 114 F HN 0.222 nan 8.300 nan 0.000 0.479 120 A N 0.510 123.329 122.820 -0.002 0.000 2.235 120 A HA 0.457 4.880 4.320 0.170 0.000 0.208 120 A C 1.634 179.212 177.584 -0.011 0.000 1.172 120 A CA 1.351 53.390 52.037 0.003 0.000 0.786 120 A CB -0.320 18.690 19.000 0.016 0.000 0.804 120 A HN 0.834 nan 8.150 nan 0.000 0.479 121 G N -2.540 106.246 108.800 -0.023 0.000 2.144 121 G HA2 0.198 4.260 3.960 0.170 0.000 0.218 121 G HA3 0.198 4.260 3.960 0.170 0.000 0.218 121 G C 0.812 175.684 174.900 -0.046 0.000 0.988 121 G CA 0.636 45.719 45.100 -0.027 0.000 0.659 121 G HN 1.979 nan 8.290 nan 0.000 0.522 122 A N -0.398 122.378 122.820 -0.074 0.000 2.640 122 A HA -0.058 4.365 4.320 0.170 0.000 0.300 122 A C 0.317 177.852 177.584 -0.083 0.000 1.499 122 A CA 1.879 53.854 52.037 -0.104 0.000 0.759 122 A CB -1.228 17.702 19.000 -0.116 0.000 1.048 122 A HN 0.909 nan 8.150 nan 0.000 0.450 123 P HA -0.137 nan 4.420 nan 0.000 0.216 123 P C 1.465 178.698 177.300 -0.113 0.000 1.153 123 P CA 1.338 64.392 63.100 -0.077 0.000 0.848 123 P CB 0.025 31.687 31.700 -0.063 0.000 0.787 124 L N -2.182 118.942 121.223 -0.165 0.000 2.270 124 L HA 0.049 4.491 4.340 0.170 0.000 0.210 124 L C 1.653 178.459 176.870 -0.107 0.000 1.104 124 L CA 0.146 54.869 54.840 -0.196 0.000 0.804 124 L CB -0.363 41.477 42.059 -0.365 0.000 0.937 124 L HN 0.024 nan 8.230 nan 0.000 0.450 128 E N 1.068 121.279 120.200 0.019 0.000 2.204 128 E HA 0.020 4.472 4.350 0.170 0.000 0.194 128 E C 2.197 178.835 176.600 0.064 0.000 0.989 128 E CA 0.533 56.957 56.400 0.039 0.000 0.824 128 E CB 0.406 30.130 29.700 0.040 0.000 0.756 128 E HN 0.390 nan 8.360 nan 0.000 0.477 129 L N 0.580 121.841 121.223 0.063 0.000 2.131 129 L HA -0.072 4.371 4.340 0.170 0.000 0.206 129 L C 2.664 179.584 176.870 0.083 0.000 1.087 129 L CA 1.587 56.482 54.840 0.093 0.000 0.767 129 L CB -0.625 41.484 42.059 0.084 0.000 0.917 129 L HN 0.157 nan 8.230 nan 0.000 0.441 130 T N -3.403 111.185 114.554 0.056 0.000 3.067 130 T HA 0.095 4.548 4.350 0.170 0.000 0.261 130 T C 1.424 176.151 174.700 0.044 0.000 1.110 130 T CA 0.551 62.680 62.100 0.049 0.000 1.113 130 T CB -0.015 68.872 68.868 0.033 0.000 0.917 130 T HN 0.305 nan 8.240 nan 0.000 0.499 131 G N 1.444 110.270 108.800 0.042 0.000 2.756 131 G HA2 0.130 4.192 3.960 0.170 0.000 0.203 131 G HA3 0.130 4.192 3.960 0.170 0.000 0.203 131 G C 0.871 175.796 174.900 0.042 0.000 2.015 131 G CA 0.353 45.474 45.100 0.035 0.000 0.835 131 G HN 0.292 nan 8.290 nan 0.000 0.648 132 D N 0.139 120.565 120.400 0.042 0.000 2.123 132 D HA -0.111 4.631 4.640 0.170 0.000 0.196 132 D C 2.455 178.792 176.300 0.061 0.000 0.992 132 D CA 0.743 54.770 54.000 0.044 0.000 0.833 132 D CB -0.221 40.602 40.800 0.038 0.000 0.954 132 D HN 0.101 nan 8.370 nan 0.000 0.455 133 L N 1.473 122.747 121.223 0.085 0.000 2.017 133 L HA -0.175 4.268 4.340 0.170 0.000 0.208 133 L C 2.240 179.186 176.870 0.127 0.000 1.073 133 L CA 1.849 56.764 54.840 0.124 0.000 0.745 133 L CB -0.529 41.629 42.059 0.165 0.000 0.894 133 L HN -0.128 nan 8.230 nan 0.000 0.432 134 K N -0.748 119.717 120.400 0.108 0.000 2.032 134 K HA -0.212 4.211 4.320 0.170 0.000 0.209 134 K C 2.004 178.638 176.600 0.056 0.000 1.048 134 K CA 1.511 57.852 56.287 0.090 0.000 0.927 134 K CB -0.335 32.208 32.500 0.071 0.000 0.712 134 K HN 0.440 nan 8.250 nan 0.000 0.441 135 A N 1.406 124.252 122.820 0.043 0.000 1.873 135 A HA -0.221 4.201 4.320 0.170 0.000 0.218 135 A C 2.128 179.722 177.584 0.017 0.000 1.193 135 A CA 1.878 53.929 52.037 0.023 0.000 0.629 135 A CB -0.875 18.136 19.000 0.019 0.000 0.826 135 A HN 0.430 nan 8.150 nan 0.000 0.447 136 L N -0.548 120.694 121.223 0.032 0.000 2.017 136 L HA -0.135 4.307 4.340 0.170 0.000 0.208 136 L C 2.105 178.982 176.870 0.011 0.000 1.073 136 L CA 1.716 56.569 54.840 0.021 0.000 0.745 136 L CB -0.312 41.772 42.059 0.042 0.000 0.894 136 L HN 0.348 nan 8.230 nan 0.000 0.432 137 I N -0.310 120.286 120.570 0.044 0.000 2.439 137 I HA -0.202 4.071 4.170 0.170 0.000 0.251 137 I C 2.087 178.180 176.117 -0.039 0.000 1.139 137 I CA 0.976 62.284 61.300 0.014 0.000 1.438 137 I CB -1.560 36.482 38.000 0.070 0.000 1.085 137 I HN 0.297 nan 8.210 nan 0.000 0.427 138 D N 0.626 121.012 120.400 -0.023 0.000 2.123 138 D HA -0.226 4.516 4.640 0.170 0.000 0.196 138 D C 2.088 178.351 176.300 -0.061 0.000 0.992 138 D CA 1.237 55.211 54.000 -0.043 0.000 0.833 138 D CB -0.096 40.688 40.800 -0.026 0.000 0.954 138 D HN 0.477 nan 8.370 nan 0.000 0.455 139 E N 0.460 120.628 120.200 -0.053 0.000 2.031 139 E HA -0.183 4.269 4.350 0.170 0.000 0.193 139 E C 1.619 178.162 176.600 -0.095 0.000 0.994 139 E CA 0.966 57.325 56.400 -0.068 0.000 0.800 139 E CB 0.254 29.922 29.700 -0.054 0.000 0.752 139 E HN -0.067 nan 8.360 nan 0.000 0.447 140 K N 0.431 120.778 120.400 -0.088 0.000 2.217 140 K HA 0.032 4.455 4.320 0.170 0.000 0.202 140 K C 2.250 178.782 176.600 -0.113 0.000 1.051 140 K CA 0.656 56.884 56.287 -0.098 0.000 0.952 140 K CB -0.329 32.109 32.500 -0.103 0.000 0.736 140 K HN 0.021 nan 8.250 nan 0.000 0.453 141 S N 1.331 116.960 115.700 -0.118 0.000 2.383 141 S HA -0.148 4.424 4.470 0.170 0.000 0.229 141 S C 2.042 176.557 174.600 -0.143 0.000 1.030 141 S CA 1.231 59.352 58.200 -0.132 0.000 1.002 141 S CB -0.196 62.921 63.200 -0.137 0.000 0.829 141 S HN 0.450 nan 8.310 nan 0.000 0.467 142 A N 1.348 124.082 122.820 -0.143 0.000 1.865 142 A HA -0.078 4.344 4.320 0.170 0.000 0.217 142 A C 2.047 179.481 177.584 -0.251 0.000 1.191 142 A CA 1.335 53.276 52.037 -0.160 0.000 0.623 142 A CB -0.794 18.126 19.000 -0.134 0.000 0.826 142 A HN 0.386 nan 8.150 nan 0.000 0.444 143 L N -0.145 120.884 121.223 -0.323 0.000 2.012 143 L HA -0.172 4.270 4.340 0.170 0.000 0.210 143 L C 2.420 178.741 176.870 -0.915 0.000 1.073 143 L CA 1.688 56.163 54.840 -0.608 0.000 0.748 143 L CB -0.611 41.122 42.059 -0.543 0.000 0.891 143 L HN 0.437 nan 8.230 nan 0.000 0.431 144 I N -1.309 118.939 120.570 -0.537 0.000 2.315 144 I HA -0.275 3.997 4.170 0.170 0.000 0.248 144 I C 2.525 178.559 176.117 -0.139 0.000 1.117 144 I CA 0.989 62.112 61.300 -0.295 0.000 1.404 144 I CB -0.546 37.457 38.000 0.005 0.000 1.071 144 I HN 0.227 nan 8.210 nan 0.000 0.419 145 A N 1.091 123.819 122.820 -0.154 0.000 1.940 145 A HA -0.161 4.262 4.320 0.170 0.000 0.219 145 A C 2.433 179.972 177.584 -0.075 0.000 1.176 145 A CA 2.035 54.019 52.037 -0.087 0.000 0.631 145 A CB -1.383 17.561 19.000 -0.094 0.000 0.814 145 A HN 0.466 nan 8.150 nan 0.000 0.446 146 G N -1.583 107.113 108.800 -0.174 0.000 2.408 146 G HA2 -0.216 3.847 3.960 0.170 0.000 0.217 146 G HA3 -0.216 3.847 3.960 0.170 0.000 0.217 146 G C 1.467 176.394 174.900 0.045 0.000 1.150 146 G CA 0.746 45.769 45.100 -0.128 0.000 0.776 146 G HN 0.728 nan 8.290 nan 0.000 0.542 147 W N 0.567 121.858 121.300 -0.015 0.000 2.318 147 W HA -0.171 4.530 4.660 0.068 0.000 0.313 147 W C 2.819 179.331 176.519 -0.012 0.000 1.221 147 W CA 1.176 58.513 57.345 -0.014 0.000 1.266 147 W CB -0.390 29.063 29.460 -0.012 0.000 1.150 147 W HN 0.156 nan 8.180 nan 0.000 0.496 148 V N -1.083 118.963 119.914 0.220 0.000 2.407 148 V HA -0.175 4.048 4.120 0.170 0.000 0.245 148 V C 2.050 178.190 176.094 0.078 0.000 1.041 148 V CA 2.197 64.570 62.300 0.122 0.000 1.040 148 V CB -1.086 30.783 31.823 0.078 0.000 0.671 148 V HN 0.068 nan 8.190 nan 0.000 0.455 149 K N 1.556 121.991 120.400 0.058 0.000 2.026 149 K HA -0.139 4.283 4.320 0.170 0.000 0.208 149 K C 2.518 179.146 176.600 0.048 0.000 1.048 149 K CA 2.064 58.373 56.287 0.036 0.000 0.929 149 K CB -1.071 31.437 32.500 0.013 0.000 0.713 149 K HN 1.022 nan 8.250 nan 0.000 0.439 150 S N -1.267 114.479 115.700 0.076 0.000 2.607 150 S HA 0.177 4.749 4.470 0.170 0.000 0.224 150 S C 1.418 176.060 174.600 0.070 0.000 0.969 150 S CA 1.041 59.287 58.200 0.077 0.000 0.927 150 S CB -0.235 63.031 63.200 0.110 0.000 0.772 150 S HN 1.071 nan 8.310 nan 0.000 0.533 151 G N 1.201 110.041 108.800 0.067 0.000 2.175 151 G HA2 -0.259 3.803 3.960 0.170 0.000 0.244 151 G HA3 -0.259 3.803 3.960 0.170 0.000 0.244 151 G C 0.652 175.574 174.900 0.036 0.000 0.982 151 G CA 0.328 45.454 45.100 0.043 0.000 0.641 151 G HN 0.558 nan 8.290 nan 0.000 0.527 152 K N -0.427 120.008 120.400 0.057 0.000 2.487 152 K HA 0.475 4.897 4.320 0.170 0.000 0.192 152 K C 0.602 177.192 176.600 -0.016 0.000 1.027 152 K CA 0.415 56.701 56.287 -0.002 0.000 1.054 152 K CB 0.242 32.716 32.500 -0.043 0.000 0.824 152 K HN 0.411 nan 8.250 nan 0.000 0.510 153 L N -0.170 121.078 121.223 0.041 0.000 2.466 153 L HA 0.402 4.845 4.340 0.170 0.000 0.258 153 L C -0.572 176.320 176.870 0.036 0.000 0.973 153 L CA -1.152 53.711 54.840 0.038 0.000 0.826 153 L CB 1.788 43.907 42.059 0.101 0.000 1.372 153 L HN -0.084 nan 8.230 nan 0.000 0.409 154 A N 2.967 125.799 122.820 0.020 0.000 2.536 154 A HA 0.322 4.745 4.320 0.170 0.000 0.234 154 A C -2.271 175.328 177.584 0.025 0.000 1.076 154 A CA -0.490 51.557 52.037 0.016 0.000 0.769 154 A CB -0.704 18.300 19.000 0.006 0.000 1.020 154 A HN 0.403 nan 8.150 nan 0.000 0.508 155 P HA 0.374 nan 4.420 nan 0.000 0.270 155 P C -0.989 176.321 177.300 0.016 0.000 1.242 155 P CA 0.428 63.540 63.100 0.019 0.000 0.768 155 P CB 0.445 32.152 31.700 0.012 0.000 0.820 156 I N 2.202 122.785 120.570 0.021 0.000 2.752 156 I HA 0.248 4.520 4.170 0.170 0.000 0.295 156 I C -0.663 175.463 176.117 0.016 0.000 1.219 156 I CA -0.897 60.413 61.300 0.018 0.000 1.030 156 I CB 2.313 40.325 38.000 0.020 0.000 1.259 156 I HN 0.188 nan 8.210 nan 0.000 0.423 157 D N 7.582 127.998 120.400 0.028 0.000 2.417 157 D HA 0.160 4.902 4.640 0.170 0.000 0.250 157 D C -1.895 174.378 176.300 -0.045 0.000 1.166 157 D CA -1.210 52.802 54.000 0.020 0.000 0.881 157 D CB 2.012 42.895 40.800 0.138 0.000 1.164 157 D HN 0.263 nan 8.370 nan 0.000 0.467 158 P HA -0.080 nan 4.420 nan 0.000 0.219 158 P C 1.075 178.199 177.300 -0.294 0.000 1.150 158 P CA 1.083 64.103 63.100 -0.133 0.000 0.814 158 P CB 0.355 31.985 31.700 -0.118 0.000 0.787 159 Q N -1.529 118.014 119.800 -0.428 0.000 2.083 159 Q HA -0.159 4.283 4.340 0.170 0.000 0.198 159 Q C 2.131 177.461 176.000 -1.117 0.000 0.969 159 Q CA 1.028 56.328 55.803 -0.838 0.000 0.838 159 Q CB -0.525 27.722 28.738 -0.818 0.000 0.900 159 Q HN 0.467 nan 8.270 nan 0.000 0.436 160 H N 0.202 118.963 119.070 -0.515 0.000 2.423 160 H HA -0.085 4.573 4.556 0.170 0.000 0.297 160 H C 2.156 177.329 175.328 -0.259 0.000 1.075 160 H CA 0.973 56.834 56.048 -0.312 0.000 1.342 160 H CB -0.008 29.688 29.762 -0.109 0.000 1.395 160 H HN 0.160 nan 8.280 nan 0.000 0.530 161 L N 1.076 122.213 121.223 -0.144 0.000 2.017 161 L HA -0.112 4.331 4.340 0.170 0.000 0.208 161 L C 2.257 178.996 176.870 -0.218 0.000 1.073 161 L CA 1.344 56.115 54.840 -0.115 0.000 0.745 161 L CB -0.848 41.176 42.059 -0.059 0.000 0.894 161 L HN 0.084 nan 8.230 nan 0.000 0.432 162 I N -1.160 119.163 120.570 -0.410 0.000 2.179 162 I HA -0.252 4.020 4.170 0.170 0.000 0.242 162 I C 1.023 176.651 176.117 -0.815 0.000 1.088 162 I CA 0.264 61.184 61.300 -0.633 0.000 1.357 162 I CB -0.357 37.175 38.000 -0.780 0.000 1.051 162 I HN 0.051 nan 8.210 nan 0.000 0.409 166 W N 2.338 123.544 121.300 -0.156 0.000 2.354 166 W HA 0.033 4.828 4.660 0.225 0.000 0.315 166 W C 2.753 179.180 176.519 -0.153 0.000 1.206 166 W CA 1.712 58.923 57.345 -0.225 0.000 1.290 166 W CB -1.263 28.092 29.460 -0.174 0.000 1.152 166 W HN 0.209 nan 8.180 nan 0.000 0.489 167 A N 0.845 123.776 122.820 0.184 0.000 1.851 167 A HA -0.258 4.164 4.320 0.170 0.000 0.216 167 A C 2.255 179.880 177.584 0.069 0.000 1.195 167 A CA 3.437 55.534 52.037 0.100 0.000 0.622 167 A CB -1.438 17.602 19.000 0.066 0.000 0.831 167 A HN 0.283 nan 8.150 nan 0.000 0.444 168 S N -0.511 115.218 115.700 0.049 0.000 2.423 168 S HA -0.153 4.420 4.470 0.170 0.000 0.231 168 S C 1.886 176.609 174.600 0.205 0.000 1.014 168 S CA 2.032 60.271 58.200 0.064 0.000 0.965 168 S CB -1.145 62.073 63.200 0.030 0.000 0.785 168 S HN 0.819 nan 8.310 nan 0.000 0.495 169 T N -0.844 113.791 114.554 0.136 0.000 2.976 169 T HA 0.122 4.574 4.350 0.170 0.000 0.257 169 T C 1.899 176.726 174.700 0.211 0.000 1.051 169 T CA 0.588 62.785 62.100 0.161 0.000 1.141 169 T CB -0.535 68.339 68.868 0.009 0.000 0.881 169 T HN 0.447 nan 8.240 nan 0.000 0.461 170 Q N -0.129 119.739 119.800 0.115 0.000 2.230 170 Q HA -0.050 4.392 4.340 0.170 0.000 0.202 170 Q C 2.065 178.199 176.000 0.223 0.000 0.963 170 Q CA 1.196 57.081 55.803 0.136 0.000 0.866 170 Q CB -0.338 28.403 28.738 0.005 0.000 0.931 170 Q HN 0.735 nan 8.270 nan 0.000 0.452 171 H N -0.530 118.591 119.070 0.086 0.000 2.390 171 H HA -0.203 4.455 4.556 0.170 0.000 0.298 171 H C 1.034 176.361 175.328 -0.002 0.000 1.106 171 H CA 1.833 57.864 56.048 -0.027 0.000 1.297 171 H CB -0.010 29.573 29.762 -0.297 0.000 1.375 171 H HN 0.314 nan 8.280 nan 0.000 0.509 172 Y N -0.833 119.585 120.300 0.196 0.000 2.439 172 Y HA -0.002 4.648 4.550 0.167 0.000 0.292 172 Y C 2.483 178.478 175.900 0.160 0.000 1.130 172 Y CA 0.715 58.927 58.100 0.186 0.000 1.254 172 Y CB -0.088 38.499 38.460 0.210 0.000 1.000 172 Y HN 0.389 nan 8.280 nan 0.000 0.554 173 A N -0.100 122.882 122.820 0.269 0.000 1.862 173 A HA -0.059 4.363 4.320 0.170 0.000 0.211 173 A C 1.751 179.419 177.584 0.140 0.000 1.220 173 A CA 1.316 53.478 52.037 0.210 0.000 0.616 173 A CB -0.535 18.608 19.000 0.239 0.000 0.878 173 A HN 0.223 nan 8.150 nan 0.000 0.453 174 D N -0.599 119.900 120.400 0.166 0.000 2.178 174 D HA -0.065 4.677 4.640 0.170 0.000 0.202 174 D C 0.559 176.842 176.300 -0.028 0.000 0.974 174 D CA 1.091 55.167 54.000 0.127 0.000 0.841 174 D CB -0.246 40.712 40.800 0.263 0.000 0.953 174 D HN 0.416 nan 8.370 nan 0.000 0.478 175 F N 0.315 120.116 119.950 -0.249 0.000 2.668 175 F HA 0.419 5.050 4.527 0.172 0.000 0.297 175 F C 1.829 177.490 175.800 -0.231 0.000 1.124 175 F CA -0.686 57.114 58.000 -0.333 0.000 1.353 175 F CB -0.264 38.285 39.000 -0.751 0.000 0.992 175 F HN -0.155 nan 8.300 nan 0.000 0.524 176 A N 1.135 123.957 122.820 0.004 0.000 1.896 176 A HA -0.223 4.199 4.320 0.170 0.000 0.220 176 A C -0.158 177.433 177.584 0.012 0.000 1.206 176 A CA 2.111 54.172 52.037 0.039 0.000 0.647 176 A CB -1.823 17.212 19.000 0.058 0.000 0.828 176 A HN 0.240 nan 8.150 nan 0.000 0.455 177 P HA -0.160 nan 4.420 nan 0.000 0.217 177 P C 1.685 178.984 177.300 -0.001 0.000 1.150 177 P CA 1.582 64.670 63.100 -0.020 0.000 0.832 177 P CB -0.096 31.578 31.700 -0.044 0.000 0.787 178 Q N -0.288 119.523 119.800 0.019 0.000 2.079 178 Q HA -0.120 4.322 4.340 0.170 0.000 0.200 178 Q C 1.946 177.984 176.000 0.064 0.000 0.974 178 Q CA 1.469 57.309 55.803 0.063 0.000 0.840 178 Q CB -0.498 28.329 28.738 0.148 0.000 0.898 178 Q HN -0.011 nan 8.270 nan 0.000 0.430 179 V N 1.038 120.989 119.914 0.062 0.000 2.295 179 V HA -0.279 3.944 4.120 0.170 0.000 0.246 179 V C 2.216 178.317 176.094 0.012 0.000 1.049 179 V CA 2.287 64.639 62.300 0.087 0.000 1.024 179 V CB -0.671 31.244 31.823 0.153 0.000 0.648 179 V HN 0.491 nan 8.190 nan 0.000 0.447 180 E N 0.166 120.350 120.200 -0.027 0.000 2.077 180 E HA -0.229 4.223 4.350 0.170 0.000 0.193 180 E C 2.252 178.826 176.600 -0.043 0.000 0.989 180 E CA 1.318 57.672 56.400 -0.077 0.000 0.800 180 E CB -0.259 29.406 29.700 -0.059 0.000 0.746 180 E HN 0.559 nan 8.360 nan 0.000 0.452 181 A N 0.745 123.558 122.820 -0.012 0.000 1.948 181 A HA -0.186 4.236 4.320 0.170 0.000 0.220 181 A C 2.380 179.967 177.584 0.006 0.000 1.177 181 A CA 1.950 53.986 52.037 -0.001 0.000 0.636 181 A CB -0.781 18.226 19.000 0.010 0.000 0.815 181 A HN 0.370 nan 8.150 nan 0.000 0.449 182 V N -3.971 115.955 119.914 0.021 0.000 3.174 182 V HA 0.062 4.284 4.120 0.170 0.000 0.254 182 V C 1.842 177.954 176.094 0.031 0.000 1.120 182 V CA 2.402 64.722 62.300 0.034 0.000 1.114 182 V CB -0.154 31.703 31.823 0.057 0.000 0.756 182 V HN 0.360 nan 8.190 nan 0.000 0.467 183 T N -0.158 114.399 114.554 0.005 0.000 3.023 183 T HA 0.352 4.805 4.350 0.170 0.000 0.249 183 T C 1.435 176.085 174.700 -0.083 0.000 1.050 183 T CA 1.032 63.120 62.100 -0.020 0.000 1.088 183 T CB 0.128 68.947 68.868 -0.083 0.000 0.946 183 T HN 1.139 nan 8.240 nan 0.000 0.480 184 G N 1.421 110.164 108.800 -0.095 0.000 2.162 184 G HA2 -0.061 4.001 3.960 0.170 0.000 0.260 184 G HA3 -0.061 4.001 3.960 0.170 0.000 0.260 184 G C 0.143 174.948 174.900 -0.157 0.000 0.976 184 G CA 0.298 45.342 45.100 -0.092 0.000 0.655 184 G HN 0.946 nan 8.290 nan 0.000 0.533 185 A N -1.189 121.440 122.820 -0.317 0.000 2.479 185 A HA 1.043 5.465 4.320 0.170 0.000 0.296 185 A C 0.123 177.404 177.584 -0.505 0.000 1.121 185 A CA 0.661 52.425 52.037 -0.454 0.000 0.743 185 A CB 1.624 20.180 19.000 -0.740 0.000 1.323 185 A HN 1.814 nan 8.150 nan 0.000 0.415 186 T N -1.741 112.647 114.554 -0.276 0.000 2.858 186 T HA 0.547 4.999 4.350 0.170 0.000 0.285 186 T C 0.686 175.522 174.700 0.228 0.000 1.052 186 T CA -0.608 61.463 62.100 -0.048 0.000 1.009 186 T CB 0.489 69.374 68.868 0.029 0.000 1.241 186 T HN 0.417 nan 8.240 nan 0.000 0.542 187 L N 0.081 121.523 121.223 0.365 0.000 2.465 187 L HA 0.103 4.545 4.340 0.170 0.000 0.224 187 L C 2.814 179.865 176.870 0.302 0.000 1.145 187 L CA 0.692 55.816 54.840 0.472 0.000 0.834 187 L CB -0.422 41.911 42.059 0.456 0.000 0.944 187 L HN 0.636 nan 8.230 nan 0.000 0.451 188 R N -0.167 120.437 120.500 0.174 0.000 2.280 188 R HA -0.037 4.405 4.340 0.170 0.000 0.207 188 R C -0.265 176.090 176.300 0.090 0.000 1.043 188 R CA 0.317 56.466 56.100 0.082 0.000 1.006 188 R CB -0.169 30.158 30.300 0.044 0.000 0.885 188 R HN 0.297 nan 8.270 nan 0.000 0.467 189 D N 1.401 121.894 120.400 0.155 0.000 2.352 189 D HA 0.057 4.799 4.640 0.170 0.000 0.245 189 D C 1.265 177.693 176.300 0.212 0.000 1.224 189 D CA 0.287 54.381 54.000 0.157 0.000 0.879 189 D CB 1.010 41.907 40.800 0.162 0.000 1.057 189 D HN 0.248 nan 8.370 nan 0.000 0.491 190 E N 1.876 122.155 120.200 0.132 0.000 2.136 190 E HA -0.227 4.226 4.350 0.170 0.000 0.202 190 E C 1.939 178.654 176.600 0.192 0.000 1.019 190 E CA 1.653 58.134 56.400 0.136 0.000 0.819 190 E CB -0.659 29.079 29.700 0.063 0.000 0.739 190 E HN 0.355 nan 8.360 nan 0.000 0.458 191 V N -0.523 119.488 119.914 0.162 0.000 2.307 191 V HA -0.111 4.112 4.120 0.170 0.000 0.245 191 V C 2.329 178.519 176.094 0.160 0.000 1.045 191 V CA 1.822 64.206 62.300 0.139 0.000 1.024 191 V CB -0.571 31.323 31.823 0.118 0.000 0.651 191 V HN 0.659 nan 8.190 nan 0.000 0.449 192 F N 0.202 120.202 119.950 0.083 0.000 2.186 192 F HA -0.187 4.443 4.527 0.172 0.000 0.299 192 F C 2.082 177.915 175.800 0.055 0.000 1.090 192 F CA 1.471 59.511 58.000 0.066 0.000 1.307 192 F CB -0.429 38.620 39.000 0.081 0.000 1.019 192 F HN 0.179 nan 8.300 nan 0.000 0.489 193 F N 1.393 121.349 119.950 0.010 0.000 2.065 193 F HA -0.298 4.331 4.527 0.171 0.000 0.298 193 F C 2.547 178.232 175.800 -0.192 0.000 1.112 193 F CA 2.454 60.396 58.000 -0.097 0.000 1.212 193 F CB -1.054 37.949 39.000 0.005 0.000 0.975 193 F HN 0.092 nan 8.300 nan 0.000 0.476 194 N N -0.079 118.615 118.700 -0.011 0.000 2.166 194 N HA -0.230 4.612 4.740 0.170 0.000 0.186 194 N C 1.821 177.185 175.510 -0.244 0.000 1.019 194 N CA 1.503 54.489 53.050 -0.107 0.000 0.856 194 N CB -0.173 38.338 38.487 0.040 0.000 0.993 194 N HN 0.542 nan 8.380 nan 0.000 0.426 195 Q N -0.298 119.351 119.800 -0.251 0.000 2.096 195 Q HA -0.114 4.329 4.340 0.170 0.000 0.204 195 Q C 1.960 177.699 176.000 -0.434 0.000 0.982 195 Q CA 1.918 57.547 55.803 -0.291 0.000 0.850 195 Q CB -0.126 28.461 28.738 -0.253 0.000 0.901 195 Q HN 0.407 nan 8.270 nan 0.000 0.422 196 T N 0.513 114.653 114.554 -0.690 0.000 2.674 196 T HA -0.129 4.323 4.350 0.170 0.000 0.265 196 T C 2.048 176.399 174.700 -0.582 0.000 1.039 196 T CA 1.417 63.056 62.100 -0.768 0.000 1.150 196 T CB -0.358 67.851 68.868 -1.099 0.000 0.864 196 T HN 0.048 nan 8.240 nan 0.000 0.427 197 V N 1.855 121.392 119.914 -0.628 0.000 2.282 197 V HA -0.183 4.039 4.120 0.170 0.000 0.249 197 V C 2.715 178.642 176.094 -0.278 0.000 1.057 197 V CA 1.684 63.710 62.300 -0.457 0.000 1.032 197 V CB -0.549 30.999 31.823 -0.458 0.000 0.645 197 V HN 0.454 nan 8.190 nan 0.000 0.447 198 E N -0.033 120.020 120.200 -0.244 0.000 2.106 198 E HA -0.160 4.293 4.350 0.170 0.000 0.192 198 E C 2.136 178.654 176.600 -0.137 0.000 0.984 198 E CA 0.951 57.257 56.400 -0.155 0.000 0.806 198 E CB -0.429 29.197 29.700 -0.125 0.000 0.750 198 E HN 0.646 nan 8.360 nan 0.000 0.458 199 N N 0.715 119.317 118.700 -0.163 0.000 2.106 199 N HA -0.129 4.713 4.740 0.170 0.000 0.188 199 N C 2.086 177.534 175.510 -0.103 0.000 1.029 199 N CA 1.434 54.413 53.050 -0.119 0.000 0.848 199 N CB -0.097 38.321 38.487 -0.115 0.000 1.007 199 N HN 0.100 nan 8.380 nan 0.000 0.423 200 V N 1.090 120.922 119.914 -0.137 0.000 2.548 200 V HA -0.153 4.070 4.120 0.170 0.000 0.249 200 V C 2.040 178.085 176.094 -0.082 0.000 1.055 200 V CA 1.388 63.632 62.300 -0.094 0.000 1.065 200 V CB -0.319 31.454 31.823 -0.084 0.000 0.681 200 V HN 0.219 nan 8.190 nan 0.000 0.462 201 Q N 0.108 119.849 119.800 -0.098 0.000 2.030 201 Q HA -0.264 4.178 4.340 0.170 0.000 0.204 201 Q C 2.499 178.466 176.000 -0.054 0.000 0.986 201 Q CA 2.428 58.190 55.803 -0.068 0.000 0.843 201 Q CB -0.355 28.340 28.738 -0.071 0.000 0.904 201 Q HN 0.696 nan 8.270 nan 0.000 0.420 202 R N 0.691 121.155 120.500 -0.060 0.000 2.083 202 R HA -0.162 4.281 4.340 0.170 0.000 0.237 202 R C 2.177 178.453 176.300 -0.039 0.000 1.137 202 R CA 1.419 57.490 56.100 -0.048 0.000 0.951 202 R CB -0.240 30.031 30.300 -0.049 0.000 0.851 202 R HN 0.237 nan 8.270 nan 0.000 0.434 203 I N 0.354 120.900 120.570 -0.040 0.000 2.179 203 I HA -0.291 3.981 4.170 0.170 0.000 0.242 203 I C 2.309 178.409 176.117 -0.028 0.000 1.088 203 I CA 1.363 62.643 61.300 -0.033 0.000 1.357 203 I CB -0.234 37.746 38.000 -0.032 0.000 1.051 203 I HN 0.239 nan 8.210 nan 0.000 0.409 204 I N 0.379 120.932 120.570 -0.028 0.000 2.202 204 I HA -0.270 4.002 4.170 0.170 0.000 0.242 204 I C 2.441 178.549 176.117 -0.015 0.000 1.091 204 I CA 1.160 62.448 61.300 -0.020 0.000 1.368 204 I CB -0.218 37.772 38.000 -0.018 0.000 1.058 204 I HN 0.145 nan 8.210 nan 0.000 0.410 205 I N 0.578 121.136 120.570 -0.019 0.000 2.163 205 I HA -0.209 4.063 4.170 0.170 0.000 0.240 205 I C 2.566 178.669 176.117 -0.024 0.000 1.081 205 I CA 1.521 62.809 61.300 -0.020 0.000 1.353 205 I CB -1.285 36.698 38.000 -0.027 0.000 1.054 205 I HN 0.271 nan 8.210 nan 0.000 0.407 206 E N 0.867 121.052 120.200 -0.026 0.000 2.153 206 E HA -0.145 4.307 4.350 0.170 0.000 0.194 206 E C 2.226 178.814 176.600 -0.020 0.000 0.988 206 E CA 1.216 57.602 56.400 -0.025 0.000 0.811 206 E CB -0.531 29.154 29.700 -0.025 0.000 0.746 206 E HN 0.546 nan 8.360 nan 0.000 0.466 207 G N 1.408 110.197 108.800 -0.019 0.000 2.484 207 G HA2 -0.116 3.946 3.960 0.170 0.000 0.218 207 G HA3 -0.116 3.946 3.960 0.170 0.000 0.218 207 G C 1.576 176.470 174.900 -0.010 0.000 1.130 207 G CA 0.616 45.707 45.100 -0.016 0.000 0.784 207 G HN 0.423 nan 8.290 nan 0.000 0.543 208 I N -2.410 118.155 120.570 -0.008 0.000 4.025 208 I HA 0.479 4.751 4.170 0.170 0.000 0.336 208 I C 0.685 176.798 176.117 -0.008 0.000 1.390 208 I CA -0.719 60.581 61.300 0.001 0.000 1.099 208 I CB 0.376 38.385 38.000 0.015 0.000 1.049 208 I HN -0.130 nan 8.210 nan 0.000 0.394 209 R N 4.143 124.633 120.500 -0.017 0.000 2.298 209 R HA 0.401 4.844 4.340 0.170 0.000 0.310 209 R C -2.334 173.954 176.300 -0.019 0.000 1.068 209 R CA -1.460 54.625 56.100 -0.026 0.000 0.957 209 R CB 0.601 30.883 30.300 -0.030 0.000 1.003 209 R HN 0.075 nan 8.270 nan 0.000 0.454 210 P HA 0.123 nan 4.420 nan 0.000 0.272 210 P C -1.054 176.237 177.300 -0.014 0.000 1.223 210 P CA 0.026 63.118 63.100 -0.012 0.000 0.784 210 P CB 0.970 32.663 31.700 -0.012 0.000 0.923 211 R N 0.000 120.494 120.500 -0.010 0.000 2.786 211 R HA 0.000 4.442 4.340 0.170 0.000 0.208 211 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 211 R CB 0.000 30.294 30.300 -0.011 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535