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 1tw9_1_G DATA FIRST_RESID 1 DATA SEQUENCE MVHYKLTYFN GRGAGECARQ VFALADQKYE DVRLTQETFV PLKATFPFGQ DATA SEQUENCE VPVLEVDGQQ LAQSQAICRY LAKTFGFAGA TPFESALIDS LADAYTDYRA DATA SEQUENCE EMKXXXXXXX XXXXXXXXXX KTDVLLPART KFLGFITKFL KKNSSGFLVG DATA SEQUENCE DKISWVDLLV AEHVADMTNR VPEYIEGFPE VKAHMERIQQ TPRIKKWIET DATA SEQUENCE RPETPF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.631 32.600 0.052 0.000 1.302 2 V N 2.458 122.376 119.914 0.006 0.000 2.694 2 V HA 0.053 4.173 4.120 0.000 0.000 0.306 2 V C -0.615 175.397 176.094 -0.137 0.000 1.054 2 V CA 0.659 62.903 62.300 -0.094 0.000 1.161 2 V CB 0.271 32.004 31.823 -0.150 0.000 0.916 2 V HN 0.733 nan 8.190 nan 0.000 0.490 3 H N 6.570 125.469 119.070 -0.285 0.000 2.481 3 H HA 0.400 4.956 4.556 0.000 0.000 0.333 3 H C -1.769 173.389 175.328 -0.283 0.000 1.066 3 H CA -0.509 55.425 56.048 -0.189 0.000 1.209 3 H CB 1.215 30.925 29.762 -0.087 0.000 1.445 3 H HN 0.706 nan 8.280 nan 0.000 0.488 4 Y N 3.504 123.575 120.300 -0.382 0.000 2.341 4 Y HA 0.264 4.814 4.550 0.000 0.000 0.338 4 Y C 0.068 175.785 175.900 -0.306 0.000 0.965 4 Y CA -0.752 57.250 58.100 -0.163 0.000 1.108 4 Y CB 1.688 40.135 38.460 -0.022 0.000 1.180 4 Y HN 0.488 nan 8.280 nan 0.000 0.458 5 K N 4.294 124.747 120.400 0.088 0.000 2.426 5 K HA 0.571 4.891 4.320 0.000 0.000 0.254 5 K C -2.015 174.714 176.600 0.215 0.000 0.936 5 K CA -0.626 55.735 56.287 0.124 0.000 0.801 5 K CB 1.285 33.887 32.500 0.171 0.000 1.139 5 K HN 0.726 nan 8.250 nan 0.000 0.424 6 L N 4.364 125.739 121.223 0.252 0.000 2.319 6 L HA 0.467 4.807 4.340 0.000 0.000 0.281 6 L C -1.202 175.792 176.870 0.208 0.000 1.005 6 L CA -0.305 54.685 54.840 0.250 0.000 0.828 6 L CB 1.917 44.172 42.059 0.327 0.000 1.227 6 L HN 0.763 nan 8.230 nan 0.000 0.415 7 T N 4.435 119.078 114.554 0.149 0.000 2.771 7 T HA 0.564 4.914 4.350 0.000 0.000 0.281 7 T C -1.184 173.564 174.700 0.079 0.000 0.982 7 T CA -0.141 62.025 62.100 0.110 0.000 0.978 7 T CB 1.412 70.345 68.868 0.108 0.000 0.930 7 T HN 0.549 nan 8.240 nan 0.000 0.447 8 Y N 2.045 122.289 120.300 -0.093 0.000 2.914 8 Y HA 0.585 5.135 4.550 0.000 0.000 0.327 8 Y C -1.686 174.106 175.900 -0.181 0.000 1.440 8 Y CA -2.027 55.965 58.100 -0.181 0.000 1.086 8 Y CB 0.687 39.140 38.460 -0.011 0.000 1.544 8 Y HN 0.526 nan 8.280 nan 0.000 0.442 9 F N 1.416 120.830 119.950 -0.893 0.000 2.368 9 F HA 0.239 4.767 4.527 0.001 0.000 0.308 9 F C 0.854 176.585 175.800 -0.115 0.000 1.198 9 F CA -0.252 57.499 58.000 -0.415 0.000 1.130 9 F CB 0.221 38.976 39.000 -0.408 0.000 1.300 9 F HN 0.432 nan 8.300 nan 0.000 0.537 10 N N 0.511 119.346 118.700 0.225 0.000 3.124 10 N HA 0.396 5.137 4.740 0.000 0.000 0.284 10 N C -0.560 174.867 175.510 -0.138 0.000 1.209 10 N CA 0.144 53.246 53.050 0.087 0.000 1.149 10 N CB -0.427 38.118 38.487 0.096 0.000 1.434 10 N HN 0.752 nan 8.380 nan 0.000 0.529 11 G N 0.761 109.410 108.800 -0.251 0.000 2.506 11 G HA2 0.194 4.154 3.960 0.000 0.000 0.292 11 G HA3 0.194 4.154 3.960 0.000 0.000 0.292 11 G C 0.227 174.986 174.900 -0.236 0.000 1.425 11 G CA -0.694 43.937 45.100 -0.781 0.000 0.788 11 G HN 0.292 nan 8.290 nan 0.000 0.490 12 R N -0.184 120.170 120.500 -0.242 0.000 2.089 12 R HA 0.287 4.628 4.340 0.000 0.000 0.222 12 R C 2.074 178.490 176.300 0.194 0.000 1.151 12 R CA 1.524 57.653 56.100 0.047 0.000 0.908 12 R CB -0.901 29.423 30.300 0.040 0.000 0.813 12 R HN 1.424 nan 8.270 nan 0.000 0.440 13 G N 0.064 109.036 108.800 0.288 0.000 2.581 13 G HA2 -0.393 3.567 3.960 0.000 0.000 0.291 13 G HA3 -0.393 3.567 3.960 0.000 0.000 0.291 13 G C 0.703 175.683 174.900 0.133 0.000 1.277 13 G CA 0.560 45.936 45.100 0.459 0.000 0.959 13 G HN 0.575 nan 8.290 nan 0.000 0.554 14 A N -0.334 122.466 122.820 -0.033 0.000 2.209 14 A HA 0.430 4.751 4.320 0.000 0.000 0.212 14 A C 2.498 179.737 177.584 -0.574 0.000 1.158 14 A CA 1.956 53.844 52.037 -0.249 0.000 0.742 14 A CB -0.548 18.389 19.000 -0.106 0.000 0.790 14 A HN 2.051 nan 8.150 nan 0.000 0.472 15 G N -0.887 107.302 108.800 -1.018 0.000 2.838 15 G HA2 0.071 4.031 3.960 0.000 0.000 0.210 15 G HA3 0.071 4.031 3.960 0.000 0.000 0.210 15 G C 1.232 176.022 174.900 -0.184 0.000 1.153 15 G CA 0.794 45.536 45.100 -0.595 0.000 0.778 15 G HN 0.499 nan 8.290 nan 0.000 0.539 16 E N 0.033 120.179 120.200 -0.090 0.000 2.106 16 E HA -0.109 4.241 4.350 0.000 0.000 0.192 16 E C 2.283 178.889 176.600 0.010 0.000 0.984 16 E CA 1.008 57.442 56.400 0.057 0.000 0.806 16 E CB -0.802 28.971 29.700 0.122 0.000 0.750 16 E HN 0.225 nan 8.360 nan 0.000 0.458 17 C N -0.014 119.270 119.300 -0.027 0.000 2.432 17 C HA -0.024 4.436 4.460 0.000 0.000 0.277 17 C C 2.774 177.680 174.990 -0.140 0.000 1.249 17 C CA 1.467 60.462 59.018 -0.038 0.000 1.725 17 C CB -1.383 26.367 27.740 0.017 0.000 2.028 17 C HN 0.580 nan 8.230 nan 0.000 0.477 18 A N 0.738 123.438 122.820 -0.201 0.000 1.892 18 A HA -0.244 4.076 4.320 0.000 0.000 0.218 18 A C 2.289 179.616 177.584 -0.427 0.000 1.188 18 A CA 1.978 53.801 52.037 -0.356 0.000 0.631 18 A CB -0.725 18.098 19.000 -0.295 0.000 0.822 18 A HN 0.770 nan 8.150 nan 0.000 0.447 19 R N -0.752 119.597 120.500 -0.252 0.000 2.105 19 R HA -0.164 4.177 4.340 0.000 0.000 0.239 19 R C 2.396 178.386 176.300 -0.516 0.000 1.135 19 R CA 1.674 57.578 56.100 -0.326 0.000 0.967 19 R CB -0.359 29.876 30.300 -0.109 0.000 0.861 19 R HN 0.707 nan 8.270 nan 0.000 0.442 20 Q N 0.072 119.659 119.800 -0.354 0.000 2.230 20 Q HA -0.051 4.289 4.340 0.000 0.000 0.202 20 Q C 2.204 178.010 176.000 -0.323 0.000 0.963 20 Q CA 0.927 56.531 55.803 -0.332 0.000 0.866 20 Q CB 0.182 28.853 28.738 -0.111 0.000 0.931 20 Q HN 0.167 nan 8.270 nan 0.000 0.452 21 V N 0.384 120.102 119.914 -0.328 0.000 2.307 21 V HA -0.235 3.885 4.120 0.000 0.000 0.245 21 V C 1.840 177.720 176.094 -0.356 0.000 1.045 21 V CA 1.637 63.748 62.300 -0.315 0.000 1.024 21 V CB -0.566 31.082 31.823 -0.292 0.000 0.651 21 V HN 0.238 nan 8.190 nan 0.000 0.449 22 F N 1.017 120.690 119.950 -0.463 0.000 2.095 22 F HA -0.197 4.330 4.527 0.000 0.000 0.298 22 F C 2.470 178.010 175.800 -0.433 0.000 1.104 22 F CA 1.399 59.062 58.000 -0.561 0.000 1.232 22 F CB -1.308 37.203 39.000 -0.815 0.000 0.987 22 F HN 0.106 nan 8.300 nan 0.000 0.475 23 A N -0.094 122.571 122.820 -0.259 0.000 1.908 23 A HA -0.181 4.140 4.320 0.000 0.000 0.218 23 A C 2.349 179.831 177.584 -0.169 0.000 1.181 23 A CA 1.538 53.438 52.037 -0.229 0.000 0.627 23 A CB -1.115 17.682 19.000 -0.338 0.000 0.818 23 A HN 0.414 nan 8.150 nan 0.000 0.445 24 L N -1.006 120.073 121.223 -0.240 0.000 2.093 24 L HA -0.142 4.198 4.340 0.000 0.000 0.208 24 L C 2.752 179.552 176.870 -0.116 0.000 1.085 24 L CA 1.195 55.868 54.840 -0.278 0.000 0.755 24 L CB -0.362 41.308 42.059 -0.647 0.000 0.904 24 L HN 0.454 nan 8.230 nan 0.000 0.435 25 A N -1.214 121.550 122.820 -0.094 0.000 2.206 25 A HA -0.147 4.174 4.320 0.000 0.000 0.211 25 A C 0.822 178.300 177.584 -0.175 0.000 1.158 25 A CA 0.755 52.713 52.037 -0.133 0.000 0.761 25 A CB -0.334 18.223 19.000 -0.739 0.000 0.801 25 A HN 0.593 nan 8.150 nan 0.000 0.473 26 D N -1.435 118.892 120.400 -0.121 0.000 2.686 26 D HA -0.181 4.460 4.640 0.000 0.000 0.235 26 D C -0.038 176.208 176.300 -0.091 0.000 1.160 26 D CA 1.283 55.240 54.000 -0.071 0.000 0.645 26 D CB -1.185 39.599 40.800 -0.025 0.000 1.039 26 D HN 0.606 nan 8.370 nan 0.000 0.423 27 Q N 0.789 120.502 119.800 -0.145 0.000 2.325 27 Q HA 0.320 4.661 4.340 0.000 0.000 0.262 27 Q C -0.474 175.511 176.000 -0.025 0.000 0.968 27 Q CA -0.745 54.991 55.803 -0.112 0.000 0.877 27 Q CB 1.090 29.660 28.738 -0.279 0.000 1.253 27 Q HN 0.294 nan 8.270 nan 0.000 0.448 28 K N 3.799 124.203 120.400 0.006 0.000 2.401 28 K HA 0.236 4.557 4.320 0.000 0.000 0.278 28 K C -1.198 175.375 176.600 -0.046 0.000 1.018 28 K CA -0.114 56.158 56.287 -0.025 0.000 0.981 28 K CB 0.277 32.768 32.500 -0.015 0.000 0.933 28 K HN 0.695 nan 8.250 nan 0.000 0.477 29 Y N -0.646 119.428 120.300 -0.377 0.000 2.638 29 Y HA 0.342 4.892 4.550 0.000 0.000 0.335 29 Y C -1.557 174.163 175.900 -0.300 0.000 1.155 29 Y CA -1.344 56.461 58.100 -0.490 0.000 1.046 29 Y CB 0.953 38.741 38.460 -1.121 0.000 1.303 29 Y HN 0.545 nan 8.280 nan 0.000 0.460 30 E N 1.571 121.622 120.200 -0.249 0.000 2.130 30 E HA 0.160 4.511 4.350 0.000 0.000 0.284 30 E C -1.406 175.131 176.600 -0.105 0.000 1.018 30 E CA -0.527 55.761 56.400 -0.188 0.000 0.817 30 E CB 0.968 30.652 29.700 -0.026 0.000 1.078 30 E HN 0.522 nan 8.360 nan 0.000 0.396 31 D N 3.706 123.971 120.400 -0.225 0.000 2.479 31 D HA 0.121 4.761 4.640 0.000 0.000 0.218 31 D C -1.068 175.267 176.300 0.059 0.000 1.131 31 D CA -0.480 53.505 54.000 -0.024 0.000 0.916 31 D CB 0.506 41.222 40.800 -0.139 0.000 1.022 31 D HN 0.039 nan 8.370 nan 0.000 0.515 32 V N 5.044 125.026 119.914 0.112 0.000 2.406 32 V HA 0.390 4.511 4.120 0.000 0.000 0.272 32 V C 0.614 176.779 176.094 0.118 0.000 1.043 32 V CA -0.471 61.892 62.300 0.105 0.000 0.915 32 V CB 1.021 32.915 31.823 0.117 0.000 0.988 32 V HN 0.328 nan 8.190 nan 0.000 0.466 33 R N 5.223 125.784 120.500 0.102 0.000 2.337 33 R HA 0.621 4.961 4.340 0.000 0.000 0.319 33 R C -1.033 175.329 176.300 0.103 0.000 0.954 33 R CA -0.492 55.670 56.100 0.103 0.000 0.840 33 R CB 1.457 31.823 30.300 0.110 0.000 1.164 33 R HN 0.609 nan 8.270 nan 0.000 0.472 34 L N 1.916 123.191 121.223 0.086 0.000 2.360 34 L HA 0.506 4.846 4.340 0.000 0.000 0.271 34 L C 1.005 178.070 176.870 0.324 0.000 1.057 34 L CA -0.683 54.253 54.840 0.160 0.000 0.803 34 L CB 1.669 43.776 42.059 0.081 0.000 1.207 34 L HN 0.662 nan 8.230 nan 0.000 0.445 35 T N -2.503 112.234 114.554 0.305 0.000 2.910 35 T HA 0.135 4.486 4.350 0.000 0.000 0.279 35 T C 0.590 175.522 174.700 0.386 0.000 0.989 35 T CA -0.584 61.699 62.100 0.305 0.000 0.968 35 T CB 1.372 70.343 68.868 0.173 0.000 1.135 35 T HN 0.440 nan 8.240 nan 0.000 0.562 36 Q N 0.054 119.979 119.800 0.208 0.000 2.135 36 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 36 Q C 2.042 178.205 176.000 0.271 0.000 0.981 36 Q CA 1.907 57.843 55.803 0.222 0.000 0.856 36 Q CB -0.655 28.103 28.738 0.033 0.000 0.902 36 Q HN 0.836 nan 8.270 nan 0.000 0.425 37 E N -1.130 119.181 120.200 0.185 0.000 2.072 37 E HA -0.102 4.249 4.350 0.000 0.000 0.191 37 E C 1.710 178.402 176.600 0.154 0.000 0.985 37 E CA 1.731 58.217 56.400 0.142 0.000 0.801 37 E CB -0.509 29.248 29.700 0.096 0.000 0.750 37 E HN 0.350 nan 8.360 nan 0.000 0.452 38 T N -1.346 113.320 114.554 0.187 0.000 3.067 38 T HA -0.034 4.316 4.350 0.000 0.000 0.257 38 T C 1.512 176.332 174.700 0.200 0.000 1.105 38 T CA 0.596 62.789 62.100 0.156 0.000 1.104 38 T CB -0.500 68.452 68.868 0.140 0.000 0.925 38 T HN 0.240 nan 8.240 nan 0.000 0.498 39 F N 1.598 121.652 119.950 0.173 0.000 2.186 39 F HA 0.039 4.566 4.527 0.000 0.000 0.299 39 F C 1.986 177.890 175.800 0.174 0.000 1.090 39 F CA 0.895 59.018 58.000 0.204 0.000 1.307 39 F CB -0.609 38.582 39.000 0.317 0.000 1.019 39 F HN 0.000 nan 8.300 nan 0.000 0.489 40 V N 1.758 121.680 119.914 0.013 0.000 2.252 40 V HA -0.281 3.839 4.120 0.000 0.000 0.249 40 V C -0.056 175.918 176.094 -0.199 0.000 1.056 40 V CA 2.556 64.786 62.300 -0.116 0.000 1.022 40 V CB -2.048 29.800 31.823 0.041 0.000 0.641 40 V HN 0.253 nan 8.190 nan 0.000 0.445 41 P HA -0.115 nan 4.420 nan 0.000 0.219 41 P C 1.649 178.811 177.300 -0.230 0.000 1.146 41 P CA 1.352 64.368 63.100 -0.141 0.000 0.808 41 P CB -0.043 31.609 31.700 -0.080 0.000 0.779 42 L N -1.129 119.904 121.223 -0.316 0.000 2.529 42 L HA 0.078 4.418 4.340 0.000 0.000 0.223 42 L C 2.389 178.804 176.870 -0.759 0.000 1.113 42 L CA 0.399 54.929 54.840 -0.516 0.000 0.861 42 L CB -0.397 41.395 42.059 -0.445 0.000 1.012 42 L HN -0.086 nan 8.230 nan 0.000 0.461 43 K N 1.218 121.254 120.400 -0.606 0.000 2.089 43 K HA -0.243 4.077 4.320 0.000 0.000 0.210 43 K C 1.888 178.339 176.600 -0.248 0.000 1.048 43 K CA 1.719 57.735 56.287 -0.451 0.000 0.926 43 K CB -0.052 32.179 32.500 -0.448 0.000 0.714 43 K HN 0.316 nan 8.250 nan 0.000 0.448 44 A N 0.264 122.923 122.820 -0.268 0.000 2.206 44 A HA -0.049 4.271 4.320 0.000 0.000 0.211 44 A C 1.817 179.263 177.584 -0.231 0.000 1.158 44 A CA 1.447 53.377 52.037 -0.178 0.000 0.761 44 A CB -0.507 18.412 19.000 -0.135 0.000 0.801 44 A HN 0.607 nan 8.150 nan 0.000 0.473 45 T N -3.410 110.884 114.554 -0.434 0.000 3.081 45 T HA 0.278 4.629 4.350 0.000 0.000 0.255 45 T C 0.310 174.830 174.700 -0.301 0.000 1.113 45 T CA -0.168 61.692 62.100 -0.400 0.000 1.082 45 T CB -0.526 68.034 68.868 -0.513 0.000 0.939 45 T HN 0.221 nan 8.240 nan 0.000 0.506 46 F N 1.740 121.654 119.950 -0.060 0.000 2.394 46 F HA 0.392 4.919 4.527 0.000 0.000 0.340 46 F C -1.265 174.463 175.800 -0.120 0.000 1.105 46 F CA -3.066 54.905 58.000 -0.048 0.000 1.124 46 F CB 1.314 40.337 39.000 0.038 0.000 1.145 46 F HN -0.142 nan 8.300 nan 0.000 0.505 47 P HA -0.196 nan 4.420 nan 0.000 0.216 47 P C 0.379 177.275 177.300 -0.673 0.000 1.153 47 P CA 1.800 64.613 63.100 -0.477 0.000 0.858 47 P CB 0.030 31.302 31.700 -0.713 0.000 0.789 48 F N -3.482 116.550 119.950 0.137 0.000 2.764 48 F HA 0.469 4.996 4.527 0.000 0.000 0.310 48 F C 1.379 177.277 175.800 0.163 0.000 1.124 48 F CA -0.066 58.004 58.000 0.117 0.000 1.252 48 F CB 0.058 39.108 39.000 0.083 0.000 1.010 48 F HN -0.089 nan 8.300 nan 0.000 0.518 49 G N 0.893 109.882 108.800 0.314 0.000 2.160 49 G HA2 -0.257 3.704 3.960 0.000 0.000 0.251 49 G HA3 -0.257 3.704 3.960 0.000 0.000 0.251 49 G C -0.148 175.048 174.900 0.494 0.000 1.008 49 G CA 0.117 45.430 45.100 0.354 0.000 0.724 49 G HN 0.443 nan 8.290 nan 0.000 0.514 50 Q N -1.943 118.107 119.800 0.416 0.000 2.544 50 Q HA 0.785 5.125 4.340 0.000 0.000 0.291 50 Q C -0.956 175.043 176.000 -0.001 0.000 1.068 50 Q CA -0.962 55.017 55.803 0.293 0.000 0.785 50 Q CB 2.991 31.857 28.738 0.213 0.000 1.481 50 Q HN 0.327 nan 8.270 nan 0.000 0.430 51 V N 1.891 121.742 119.914 -0.106 0.000 2.735 51 V HA 0.625 4.746 4.120 0.000 0.000 0.310 51 V C -2.386 173.785 176.094 0.130 0.000 1.061 51 V CA -1.997 60.167 62.300 -0.227 0.000 0.913 51 V CB 2.362 33.857 31.823 -0.546 0.000 1.005 51 V HN 0.666 nan 8.190 nan 0.000 0.428 52 P HA 0.496 nan 4.420 nan 0.000 0.282 52 P C -1.516 175.743 177.300 -0.068 0.000 1.259 52 P CA -0.384 62.735 63.100 0.032 0.000 0.826 52 P CB 1.841 33.511 31.700 -0.049 0.000 1.064 53 V N 2.382 122.240 119.914 -0.094 0.000 2.577 53 V HA 0.246 4.366 4.120 0.000 0.000 0.303 53 V C -0.123 175.997 176.094 0.042 0.000 1.042 53 V CA -0.755 61.519 62.300 -0.044 0.000 0.872 53 V CB 1.820 33.598 31.823 -0.075 0.000 0.998 53 V HN 0.417 nan 8.190 nan 0.000 0.423 54 L N 4.399 125.654 121.223 0.054 0.000 2.312 54 L HA 0.600 4.941 4.340 0.000 0.000 0.281 54 L C -0.007 176.928 176.870 0.108 0.000 1.070 54 L CA 0.496 55.401 54.840 0.109 0.000 0.805 54 L CB 1.224 43.337 42.059 0.090 0.000 1.174 54 L HN 0.699 nan 8.230 nan 0.000 0.434 55 E N 3.754 124.049 120.200 0.158 0.000 2.187 55 E HA 0.503 4.854 4.350 0.000 0.000 0.268 55 E C -1.456 175.240 176.600 0.159 0.000 0.896 55 E CA -0.768 55.712 56.400 0.132 0.000 0.766 55 E CB 2.346 32.133 29.700 0.146 0.000 1.142 55 E HN 0.381 nan 8.360 nan 0.000 0.408 56 V N 3.379 123.349 119.914 0.094 0.000 2.376 56 V HA 0.095 4.215 4.120 0.000 0.000 0.287 56 V C -0.462 175.634 176.094 0.004 0.000 1.015 56 V CA -0.760 61.565 62.300 0.042 0.000 0.834 56 V CB 1.316 33.187 31.823 0.080 0.000 1.001 56 V HN 0.764 nan 8.190 nan 0.000 0.428 57 D N 4.428 124.827 120.400 -0.001 0.000 2.701 57 D HA -0.196 4.445 4.640 0.000 0.000 0.235 57 D C 1.406 177.719 176.300 0.022 0.000 1.155 57 D CA 1.935 55.944 54.000 0.016 0.000 0.649 57 D CB -1.073 39.717 40.800 -0.018 0.000 1.050 57 D HN 1.394 nan 8.370 nan 0.000 0.425 58 G N -1.284 107.551 108.800 0.059 0.000 2.184 58 G HA2 -0.344 3.616 3.960 0.000 0.000 0.264 58 G HA3 -0.344 3.616 3.960 0.000 0.000 0.264 58 G C 0.100 175.015 174.900 0.025 0.000 0.975 58 G CA 0.314 45.439 45.100 0.041 0.000 0.642 58 G HN 0.409 nan 8.290 nan 0.000 0.536 59 Q N 0.575 120.385 119.800 0.016 0.000 2.257 59 Q HA 0.432 4.773 4.340 0.000 0.000 0.255 59 Q C 0.325 176.321 176.000 -0.007 0.000 0.920 59 Q CA -0.139 55.659 55.803 -0.008 0.000 0.927 59 Q CB 1.227 29.948 28.738 -0.028 0.000 1.229 59 Q HN 0.645 nan 8.270 nan 0.000 0.433 60 Q N 1.715 121.509 119.800 -0.010 0.000 2.288 60 Q HA 0.493 4.833 4.340 0.000 0.000 0.254 60 Q C -0.628 175.345 176.000 -0.044 0.000 0.932 60 Q CA -0.156 55.646 55.803 -0.001 0.000 0.902 60 Q CB 1.345 30.093 28.738 0.016 0.000 1.203 60 Q HN 0.405 nan 8.270 nan 0.000 0.415 61 L N 1.970 123.169 121.223 -0.040 0.000 2.441 61 L HA 0.680 5.020 4.340 0.000 0.000 0.270 61 L C -1.227 175.638 176.870 -0.009 0.000 0.973 61 L CA -0.387 54.416 54.840 -0.063 0.000 0.842 61 L CB 1.445 43.402 42.059 -0.170 0.000 1.239 61 L HN 0.762 nan 8.230 nan 0.000 0.406 62 A N 4.293 127.141 122.820 0.047 0.000 2.248 62 A HA 0.790 5.110 4.320 0.000 0.000 0.316 62 A C -0.910 176.749 177.584 0.125 0.000 1.101 62 A CA -0.202 51.901 52.037 0.111 0.000 0.875 62 A CB 1.008 20.142 19.000 0.224 0.000 1.207 62 A HN 0.746 nan 8.150 nan 0.000 0.504 63 Q N -0.697 119.168 119.800 0.108 0.000 3.001 63 Q HA -0.130 4.210 4.340 0.000 0.000 0.109 63 Q C 0.886 176.878 176.000 -0.013 0.000 1.575 63 Q CA 0.696 56.530 55.803 0.051 0.000 0.345 63 Q CB -1.769 26.994 28.738 0.041 0.000 0.591 63 Q HN 1.481 nan 8.270 nan 0.000 0.321 64 S N 1.456 117.142 115.700 -0.024 0.000 2.365 64 S HA -0.273 4.197 4.470 0.000 0.000 0.225 64 S C 1.360 175.905 174.600 -0.092 0.000 1.039 64 S CA 1.762 59.922 58.200 -0.067 0.000 1.033 64 S CB -0.009 63.158 63.200 -0.055 0.000 0.887 64 S HN 0.651 nan 8.310 nan 0.000 0.447 65 Q N 1.035 120.809 119.800 -0.043 0.000 2.172 65 Q HA 0.156 4.496 4.340 0.000 0.000 0.200 65 Q C 2.656 178.514 176.000 -0.236 0.000 0.964 65 Q CA 1.044 56.793 55.803 -0.090 0.000 0.855 65 Q CB -0.473 28.338 28.738 0.122 0.000 0.918 65 Q HN 0.761 nan 8.270 nan 0.000 0.444 66 A N 1.140 123.887 122.820 -0.122 0.000 1.902 66 A HA -0.171 4.150 4.320 0.000 0.000 0.217 66 A C 2.020 179.510 177.584 -0.156 0.000 1.181 66 A CA 1.100 53.069 52.037 -0.114 0.000 0.623 66 A CB -0.540 18.436 19.000 -0.041 0.000 0.818 66 A HN 0.271 nan 8.150 nan 0.000 0.443 67 I N -0.943 119.532 120.570 -0.159 0.000 2.202 67 I HA -0.281 3.890 4.170 0.000 0.000 0.242 67 I C 2.506 178.463 176.117 -0.267 0.000 1.091 67 I CA 0.994 62.204 61.300 -0.149 0.000 1.368 67 I CB -0.406 37.516 38.000 -0.130 0.000 1.058 67 I HN 0.374 nan 8.210 nan 0.000 0.410 68 C N 0.299 119.346 119.300 -0.422 0.000 2.429 68 C HA -0.162 4.298 4.460 0.000 0.000 0.277 68 C C 2.973 177.374 174.990 -0.980 0.000 1.262 68 C CA 0.913 59.536 59.018 -0.657 0.000 1.733 68 C CB -1.131 26.185 27.740 -0.707 0.000 2.010 68 C HN 0.443 nan 8.230 nan 0.000 0.483 69 R N -0.598 119.224 120.500 -1.129 0.000 2.081 69 R HA -0.187 4.154 4.340 0.000 0.000 0.235 69 R C 2.287 178.315 176.300 -0.453 0.000 1.131 69 R CA 1.959 57.500 56.100 -0.931 0.000 0.960 69 R CB -0.637 29.357 30.300 -0.510 0.000 0.856 69 R HN 0.670 nan 8.270 nan 0.000 0.436 70 Y N 1.119 121.179 120.300 -0.400 0.000 2.128 70 Y HA -0.221 4.330 4.550 0.000 0.000 0.284 70 Y C 1.851 177.559 175.900 -0.321 0.000 1.154 70 Y CA 1.865 59.798 58.100 -0.278 0.000 1.149 70 Y CB -0.301 38.038 38.460 -0.202 0.000 0.976 70 Y HN 0.043 nan 8.280 nan 0.000 0.505 71 L N -0.411 120.577 121.223 -0.392 0.000 2.056 71 L HA -0.154 4.186 4.340 0.000 0.000 0.207 71 L C 2.811 179.449 176.870 -0.386 0.000 1.078 71 L CA 1.009 55.559 54.840 -0.483 0.000 0.749 71 L CB -0.995 40.783 42.059 -0.468 0.000 0.901 71 L HN 0.342 nan 8.230 nan 0.000 0.433 72 A N 0.286 122.914 122.820 -0.320 0.000 1.902 72 A HA -0.230 4.090 4.320 0.000 0.000 0.217 72 A C 2.323 179.783 177.584 -0.208 0.000 1.181 72 A CA 1.736 53.709 52.037 -0.106 0.000 0.623 72 A CB -0.359 18.594 19.000 -0.079 0.000 0.818 72 A HN 0.309 nan 8.150 nan 0.000 0.443 73 K N -0.950 119.270 120.400 -0.300 0.000 2.097 73 K HA -0.092 4.229 4.320 0.000 0.000 0.206 73 K C 2.085 178.435 176.600 -0.416 0.000 1.049 73 K CA 1.663 57.775 56.287 -0.292 0.000 0.933 73 K CB -0.371 31.978 32.500 -0.253 0.000 0.717 73 K HN 0.484 nan 8.250 nan 0.000 0.442 74 T N 0.559 114.727 114.554 -0.643 0.000 2.746 74 T HA -0.109 4.241 4.350 0.000 0.000 0.267 74 T C 1.362 175.588 174.700 -0.790 0.000 1.039 74 T CA 1.353 62.944 62.100 -0.849 0.000 1.142 74 T CB -0.170 67.907 68.868 -1.319 0.000 0.866 74 T HN 0.180 nan 8.240 nan 0.000 0.444 75 F N 0.053 119.785 119.950 -0.364 0.000 2.721 75 F HA 0.399 4.927 4.527 0.000 0.000 0.301 75 F C 1.751 177.035 175.800 -0.860 0.000 1.096 75 F CA -0.182 57.541 58.000 -0.462 0.000 1.308 75 F CB 0.532 39.350 39.000 -0.303 0.000 1.086 75 F HN 0.286 nan 8.300 nan 0.000 0.587 76 G N 0.502 108.942 108.800 -0.599 0.000 2.140 76 G HA2 -0.290 3.670 3.960 0.000 0.000 0.211 76 G HA3 -0.290 3.670 3.960 0.000 0.000 0.211 76 G C 0.031 174.536 174.900 -0.657 0.000 1.013 76 G CA -0.376 44.376 45.100 -0.581 0.000 0.705 76 G HN 0.422 nan 8.290 nan 0.000 0.508 77 F N -0.122 119.835 119.950 0.011 0.000 2.855 77 F HA 0.597 5.124 4.527 0.000 0.000 0.317 77 F C 1.279 177.158 175.800 0.131 0.000 1.169 77 F CA 0.120 58.140 58.000 0.032 0.000 1.299 77 F CB 1.127 40.150 39.000 0.038 0.000 0.962 77 F HN 0.339 nan 8.300 nan 0.000 0.506 78 A N 0.646 123.570 122.820 0.173 0.000 2.676 78 A HA 0.659 4.979 4.320 0.000 0.000 0.297 78 A C 0.883 178.530 177.584 0.106 0.000 1.132 78 A CA 0.046 52.220 52.037 0.228 0.000 0.972 78 A CB -0.554 18.546 19.000 0.166 0.000 1.197 78 A HN 0.582 nan 8.150 nan 0.000 0.524 79 G N -1.608 107.228 108.800 0.060 0.000 2.746 79 G HA2 0.262 4.222 3.960 0.000 0.000 0.685 79 G HA3 0.262 4.222 3.960 0.000 0.000 0.685 79 G C 0.684 175.594 174.900 0.016 0.000 1.350 79 G CA -0.363 44.755 45.100 0.031 0.000 0.837 79 G HN 1.498 nan 8.290 nan 0.000 0.564 80 A N -0.634 122.200 122.820 0.023 0.000 2.169 80 A HA 0.658 4.978 4.320 0.000 0.000 0.210 80 A C 1.521 179.121 177.584 0.026 0.000 1.168 80 A CA 2.333 54.380 52.037 0.015 0.000 0.813 80 A CB -0.025 18.986 19.000 0.019 0.000 0.861 80 A HN 2.484 nan 8.150 nan 0.000 0.481 81 T N -5.889 108.695 114.554 0.049 0.000 2.865 81 T HA 0.539 4.889 4.350 0.000 0.000 0.294 81 T C -2.564 172.182 174.700 0.077 0.000 1.119 81 T CA -1.453 60.685 62.100 0.063 0.000 1.007 81 T CB 1.468 70.390 68.868 0.090 0.000 1.225 81 T HN -0.166 nan 8.240 nan 0.000 0.515 82 P HA 0.003 nan 4.420 nan 0.000 0.215 82 P C 1.049 178.422 177.300 0.122 0.000 1.153 82 P CA 0.742 63.896 63.100 0.090 0.000 0.853 82 P CB -0.066 31.688 31.700 0.090 0.000 0.788 83 F N 0.479 120.443 119.950 0.023 0.000 2.206 83 F HA -0.084 4.443 4.527 0.001 0.000 0.298 83 F C 2.070 177.891 175.800 0.034 0.000 1.090 83 F CA 1.367 59.384 58.000 0.028 0.000 1.323 83 F CB -0.376 38.638 39.000 0.024 0.000 1.028 83 F HN -0.113 nan 8.300 nan 0.000 0.492 84 E N -0.876 119.417 120.200 0.154 0.000 2.085 84 E HA -0.244 4.106 4.350 0.000 0.000 0.194 84 E C 2.356 178.948 176.600 -0.013 0.000 0.994 84 E CA 1.393 57.830 56.400 0.062 0.000 0.801 84 E CB -0.391 29.358 29.700 0.082 0.000 0.743 84 E HN 0.308 nan 8.360 nan 0.000 0.453 85 S N 0.227 115.932 115.700 0.009 0.000 2.368 85 S HA -0.166 4.304 4.470 0.000 0.000 0.225 85 S C 2.074 176.660 174.600 -0.023 0.000 1.030 85 S CA 1.152 59.367 58.200 0.025 0.000 0.999 85 S CB -0.117 63.115 63.200 0.054 0.000 0.844 85 S HN 0.341 nan 8.310 nan 0.000 0.459 86 A N 1.309 124.069 122.820 -0.100 0.000 1.933 86 A HA 0.051 4.371 4.320 0.000 0.000 0.218 86 A C 2.201 179.646 177.584 -0.232 0.000 1.175 86 A CA 1.380 53.312 52.037 -0.174 0.000 0.628 86 A CB -0.750 18.093 19.000 -0.262 0.000 0.814 86 A HN 0.577 nan 8.150 nan 0.000 0.444 87 L N -0.702 120.347 121.223 -0.289 0.000 2.046 87 L HA -0.177 4.164 4.340 0.000 0.000 0.208 87 L C 2.478 179.228 176.870 -0.201 0.000 1.077 87 L CA 1.242 55.959 54.840 -0.206 0.000 0.747 87 L CB -0.520 41.478 42.059 -0.101 0.000 0.896 87 L HN 0.372 nan 8.230 nan 0.000 0.432 88 I N -0.155 120.299 120.570 -0.194 0.000 2.163 88 I HA -0.327 3.843 4.170 0.000 0.000 0.243 88 I C 2.154 178.063 176.117 -0.347 0.000 1.085 88 I CA 1.302 62.417 61.300 -0.309 0.000 1.347 88 I CB -0.418 37.408 38.000 -0.290 0.000 1.044 88 I HN 0.268 nan 8.210 nan 0.000 0.408 89 D N 0.521 120.831 120.400 -0.150 0.000 2.104 89 D HA -0.188 4.452 4.640 0.000 0.000 0.194 89 D C 2.411 178.654 176.300 -0.094 0.000 0.994 89 D CA 1.978 55.959 54.000 -0.031 0.000 0.830 89 D CB -0.360 40.470 40.800 0.051 0.000 0.959 89 D HN 0.385 nan 8.370 nan 0.000 0.452 90 S N 0.107 115.728 115.700 -0.131 0.000 2.382 90 S HA -0.131 4.339 4.470 0.000 0.000 0.228 90 S C 2.255 176.755 174.600 -0.166 0.000 1.027 90 S CA 0.715 58.841 58.200 -0.123 0.000 0.991 90 S CB -0.679 62.450 63.200 -0.118 0.000 0.823 90 S HN 0.249 nan 8.310 nan 0.000 0.469 91 L N 1.258 122.310 121.223 -0.286 0.000 2.056 91 L HA 0.033 4.374 4.340 0.000 0.000 0.207 91 L C 3.207 180.002 176.870 -0.126 0.000 1.078 91 L CA 1.151 55.801 54.840 -0.316 0.000 0.749 91 L CB -0.760 41.000 42.059 -0.499 0.000 0.901 91 L HN 0.483 nan 8.230 nan 0.000 0.433 92 A N -0.468 122.231 122.820 -0.202 0.000 1.930 92 A HA -0.221 4.099 4.320 0.000 0.000 0.217 92 A C 1.919 179.560 177.584 0.096 0.000 1.175 92 A CA 1.872 53.854 52.037 -0.092 0.000 0.627 92 A CB -0.453 18.394 19.000 -0.255 0.000 0.815 92 A HN 0.322 nan 8.150 nan 0.000 0.443 93 D N 0.008 120.437 120.400 0.048 0.000 2.117 93 D HA -0.019 4.621 4.640 0.000 0.000 0.198 93 D C 2.255 178.588 176.300 0.056 0.000 0.982 93 D CA 1.467 55.499 54.000 0.054 0.000 0.828 93 D CB -0.372 40.440 40.800 0.021 0.000 0.967 93 D HN 0.386 nan 8.370 nan 0.000 0.464 94 A N -0.030 122.832 122.820 0.070 0.000 1.933 94 A HA -0.228 4.093 4.320 0.000 0.000 0.218 94 A C 2.168 179.852 177.584 0.167 0.000 1.175 94 A CA 1.297 53.420 52.037 0.144 0.000 0.628 94 A CB -1.019 18.084 19.000 0.172 0.000 0.814 94 A HN 0.373 nan 8.150 nan 0.000 0.444 95 Y N 1.248 121.572 120.300 0.040 0.000 2.128 95 Y HA -0.206 4.344 4.550 0.001 0.000 0.284 95 Y C 2.613 178.412 175.900 -0.168 0.000 1.154 95 Y CA 2.346 60.325 58.100 -0.203 0.000 1.149 95 Y CB -0.833 37.591 38.460 -0.059 0.000 0.976 95 Y HN 0.299 nan 8.280 nan 0.000 0.505 96 T N 0.565 115.035 114.554 -0.140 0.000 2.652 96 T HA -0.202 4.149 4.350 0.000 0.000 0.267 96 T C 1.358 175.917 174.700 -0.234 0.000 1.039 96 T CA 1.733 63.708 62.100 -0.207 0.000 1.153 96 T CB -0.467 68.378 68.868 -0.038 0.000 0.863 96 T HN 0.398 nan 8.240 nan 0.000 0.428 97 D N 0.203 120.530 120.400 -0.122 0.000 2.104 97 D HA -0.114 4.526 4.640 0.000 0.000 0.194 97 D C 1.736 177.963 176.300 -0.122 0.000 0.994 97 D CA 1.165 55.116 54.000 -0.081 0.000 0.830 97 D CB -0.582 40.222 40.800 0.007 0.000 0.959 97 D HN 0.544 nan 8.370 nan 0.000 0.452 98 Y N 1.721 121.828 120.300 -0.322 0.000 2.224 98 Y HA -0.154 4.396 4.550 0.001 0.000 0.289 98 Y C 2.054 177.688 175.900 -0.444 0.000 1.146 98 Y CA 1.449 59.307 58.100 -0.404 0.000 1.182 98 Y CB 0.002 37.971 38.460 -0.817 0.000 0.983 98 Y HN -0.214 nan 8.280 nan 0.000 0.524 99 R N 0.645 120.619 120.500 -0.878 0.000 2.092 99 R HA -0.072 4.268 4.340 0.000 0.000 0.231 99 R C 2.506 178.505 176.300 -0.501 0.000 1.119 99 R CA 1.056 56.629 56.100 -0.879 0.000 0.970 99 R CB -1.114 28.686 30.300 -0.833 0.000 0.864 99 R HN 0.534 nan 8.270 nan 0.000 0.440 100 A N 1.416 124.029 122.820 -0.344 0.000 1.883 100 A HA -0.201 4.119 4.320 0.000 0.000 0.217 100 A C 2.010 179.475 177.584 -0.198 0.000 1.186 100 A CA 1.547 53.455 52.037 -0.214 0.000 0.624 100 A CB -0.418 18.495 19.000 -0.144 0.000 0.822 100 A HN 0.355 nan 8.150 nan 0.000 0.444 101 E N -0.867 119.208 120.200 -0.207 0.000 2.160 101 E HA -0.208 4.143 4.350 0.000 0.000 0.195 101 E C 1.313 177.817 176.600 -0.160 0.000 0.991 101 E CA 1.677 57.993 56.400 -0.140 0.000 0.810 101 E CB -0.210 29.449 29.700 -0.069 0.000 0.742 101 E HN 0.835 nan 8.360 nan 0.000 0.466 102 M N -0.422 119.011 119.600 -0.279 0.000 2.576 102 M HA 0.307 4.788 4.480 0.000 0.000 0.322 102 M C 0.235 176.434 176.300 -0.168 0.000 1.184 102 M CA -0.153 55.025 55.300 -0.203 0.000 0.967 102 M CB 0.188 32.664 32.600 -0.207 0.000 1.372 102 M HN -0.320 nan 8.290 nan 0.000 0.509 122 T N 0.289 114.869 114.554 0.044 0.000 2.978 122 T HA 0.054 4.405 4.350 0.000 0.000 0.262 122 T C 0.641 175.363 174.700 0.037 0.000 1.063 122 T CA 1.824 63.949 62.100 0.041 0.000 1.140 122 T CB -0.052 68.835 68.868 0.031 0.000 0.886 122 T HN 0.326 nan 8.240 nan 0.000 0.470 123 D N -0.822 119.597 120.400 0.032 0.000 2.338 123 D HA 0.171 4.811 4.640 0.000 0.000 0.208 123 D C 1.753 178.072 176.300 0.031 0.000 0.997 123 D CA 0.254 54.271 54.000 0.027 0.000 0.880 123 D CB 0.637 41.449 40.800 0.019 0.000 0.980 123 D HN 0.165 nan 8.370 nan 0.000 0.509 124 V N 0.215 120.149 119.914 0.034 0.000 2.996 124 V HA 0.073 4.194 4.120 0.000 0.000 0.235 124 V C 1.774 177.902 176.094 0.056 0.000 1.205 124 V CA 0.108 62.428 62.300 0.032 0.000 1.225 124 V CB 0.339 32.169 31.823 0.012 0.000 0.995 124 V HN 0.218 nan 8.190 nan 0.000 0.484 125 L N -0.006 121.261 121.223 0.073 0.000 2.093 125 L HA -0.060 4.280 4.340 0.000 0.000 0.208 125 L C 2.093 179.061 176.870 0.164 0.000 1.085 125 L CA 2.104 57.023 54.840 0.131 0.000 0.755 125 L CB -0.320 41.826 42.059 0.145 0.000 0.904 125 L HN 0.302 nan 8.230 nan 0.000 0.435 126 L N -0.281 121.009 121.223 0.111 0.000 2.102 126 L HA -0.044 4.296 4.340 0.000 0.000 0.202 126 L C -0.169 176.744 176.870 0.072 0.000 1.076 126 L CA 0.637 55.529 54.840 0.086 0.000 0.761 126 L CB -1.819 40.283 42.059 0.071 0.000 0.921 126 L HN 0.174 nan 8.230 nan 0.000 0.444 127 P HA -0.157 nan 4.420 nan 0.000 0.215 127 P C 1.548 178.895 177.300 0.078 0.000 1.153 127 P CA 1.728 64.863 63.100 0.059 0.000 0.853 127 P CB 0.018 31.746 31.700 0.047 0.000 0.788 128 A N 0.863 123.753 122.820 0.117 0.000 1.892 128 A HA -0.268 4.052 4.320 0.000 0.000 0.218 128 A C 2.282 180.026 177.584 0.266 0.000 1.188 128 A CA 2.715 54.875 52.037 0.205 0.000 0.631 128 A CB -1.187 17.936 19.000 0.204 0.000 0.822 128 A HN 0.203 nan 8.150 nan 0.000 0.447 129 R N -0.687 119.948 120.500 0.226 0.000 2.115 129 R HA -0.005 4.335 4.340 0.000 0.000 0.226 129 R C 1.726 177.898 176.300 -0.213 0.000 1.100 129 R CA 2.046 58.152 56.100 0.010 0.000 0.980 129 R CB -1.866 28.323 30.300 -0.184 0.000 0.875 129 R HN 0.287 nan 8.270 nan 0.000 0.445 130 T N 1.044 115.565 114.554 -0.056 0.000 2.624 130 T HA -0.244 4.106 4.350 0.000 0.000 0.268 130 T C 1.578 176.226 174.700 -0.088 0.000 1.041 130 T CA 2.123 64.255 62.100 0.053 0.000 1.159 130 T CB -0.255 68.667 68.868 0.092 0.000 0.863 130 T HN 0.429 nan 8.240 nan 0.000 0.434 131 K N -0.049 120.272 120.400 -0.131 0.000 2.002 131 K HA -0.064 4.257 4.320 0.000 0.000 0.209 131 K C 2.108 178.402 176.600 -0.511 0.000 1.048 131 K CA 1.474 57.563 56.287 -0.330 0.000 0.930 131 K CB -0.353 32.064 32.500 -0.139 0.000 0.714 131 K HN 0.374 nan 8.250 nan 0.000 0.438 132 F N 1.151 120.884 119.950 -0.362 0.000 2.113 132 F HA -0.126 4.401 4.527 0.000 0.000 0.297 132 F C 1.644 177.225 175.800 -0.365 0.000 1.103 132 F CA 1.152 58.968 58.000 -0.306 0.000 1.248 132 F CB 0.051 38.686 39.000 -0.608 0.000 0.999 132 F HN -0.021 nan 8.300 nan 0.000 0.475 133 L N -0.064 120.761 121.223 -0.662 0.000 2.201 133 L HA -0.087 4.253 4.340 0.000 0.000 0.212 133 L C 2.725 179.266 176.870 -0.548 0.000 1.105 133 L CA 0.963 55.266 54.840 -0.896 0.000 0.775 133 L CB -1.493 39.638 42.059 -1.547 0.000 0.913 133 L HN 0.357 nan 8.230 nan 0.000 0.440 134 G N 0.075 108.667 108.800 -0.347 0.000 2.421 134 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 134 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 134 G C 1.488 176.346 174.900 -0.069 0.000 1.171 134 G CA 0.478 45.516 45.100 -0.104 0.000 0.775 134 G HN 0.244 nan 8.290 nan 0.000 0.543 135 F N 0.456 120.354 119.950 -0.086 0.000 2.095 135 F HA -0.113 4.414 4.527 0.000 0.000 0.298 135 F C 2.703 178.494 175.800 -0.015 0.000 1.104 135 F CA 0.126 58.108 58.000 -0.031 0.000 1.232 135 F CB -0.175 38.799 39.000 -0.043 0.000 0.987 135 F HN 0.016 nan 8.300 nan 0.000 0.475 136 I N 0.462 120.968 120.570 -0.106 0.000 2.127 136 I HA -0.276 3.894 4.170 0.000 0.000 0.241 136 I C 2.458 178.544 176.117 -0.051 0.000 1.075 136 I CA 1.758 62.909 61.300 -0.249 0.000 1.334 136 I CB -1.810 35.809 38.000 -0.636 0.000 1.040 136 I HN 0.140 nan 8.210 nan 0.000 0.405 137 T N 1.279 115.802 114.554 -0.051 0.000 2.759 137 T HA -0.191 4.160 4.350 0.000 0.000 0.269 137 T C 1.877 176.610 174.700 0.056 0.000 1.042 137 T CA 1.232 63.345 62.100 0.022 0.000 1.140 137 T CB -0.130 68.789 68.868 0.084 0.000 0.864 137 T HN 0.375 nan 8.240 nan 0.000 0.455 138 K N 0.315 120.767 120.400 0.086 0.000 2.057 138 K HA -0.055 4.265 4.320 0.000 0.000 0.207 138 K C 1.996 178.581 176.600 -0.026 0.000 1.049 138 K CA 1.249 57.551 56.287 0.025 0.000 0.931 138 K CB -0.435 32.067 32.500 0.002 0.000 0.714 138 K HN 0.327 nan 8.250 nan 0.000 0.440 139 F N 1.642 121.570 119.950 -0.038 0.000 2.102 139 F HA -0.162 4.365 4.527 0.000 0.000 0.298 139 F C 2.275 178.051 175.800 -0.040 0.000 1.105 139 F CA 1.170 59.143 58.000 -0.044 0.000 1.239 139 F CB -0.574 38.380 39.000 -0.077 0.000 0.991 139 F HN -0.096 nan 8.300 nan 0.000 0.474 140 L N -0.267 121.029 121.223 0.122 0.000 2.042 140 L HA -0.255 4.086 4.340 0.000 0.000 0.210 140 L C 2.286 179.177 176.870 0.034 0.000 1.076 140 L CA 1.574 56.444 54.840 0.051 0.000 0.749 140 L CB -0.654 41.405 42.059 0.001 0.000 0.893 140 L HN 0.087 nan 8.230 nan 0.000 0.432 141 K N -0.103 120.309 120.400 0.020 0.000 2.217 141 K HA -0.127 4.193 4.320 0.000 0.000 0.202 141 K C 2.075 178.671 176.600 -0.006 0.000 1.051 141 K CA 0.867 57.156 56.287 0.003 0.000 0.952 141 K CB 0.047 32.547 32.500 -0.001 0.000 0.736 141 K HN 0.205 nan 8.250 nan 0.000 0.453 142 K N 0.555 120.945 120.400 -0.018 0.000 2.217 142 K HA -0.059 4.262 4.320 0.000 0.000 0.202 142 K C 0.407 177.009 176.600 0.004 0.000 1.051 142 K CA 0.549 56.818 56.287 -0.029 0.000 0.952 142 K CB 0.036 32.491 32.500 -0.076 0.000 0.736 142 K HN 0.107 nan 8.250 nan 0.000 0.453 143 N N 0.125 118.843 118.700 0.029 0.000 2.476 143 N HA 0.014 4.755 4.740 0.000 0.000 0.257 143 N C 0.490 176.025 175.510 0.041 0.000 0.970 143 N CA -0.297 52.786 53.050 0.055 0.000 0.938 143 N CB 1.135 39.682 38.487 0.100 0.000 1.144 143 N HN -0.050 nan 8.380 nan 0.000 0.500 144 S N 1.245 116.966 115.700 0.035 0.000 2.515 144 S HA -0.141 4.329 4.470 0.000 0.000 0.231 144 S C 1.786 176.394 174.600 0.013 0.000 0.987 144 S CA 0.991 59.203 58.200 0.019 0.000 0.936 144 S CB -0.197 63.014 63.200 0.020 0.000 0.766 144 S HN 0.597 nan 8.310 nan 0.000 0.528 145 S N 0.677 116.403 115.700 0.044 0.000 2.461 145 S HA 0.366 4.836 4.470 0.000 0.000 0.228 145 S C 1.799 176.292 174.600 -0.179 0.000 1.005 145 S CA 0.788 59.018 58.200 0.051 0.000 0.942 145 S CB -0.748 62.604 63.200 0.254 0.000 0.776 145 S HN 1.445 nan 8.310 nan 0.000 0.514 146 G N -0.044 108.651 108.800 -0.175 0.000 2.194 146 G HA2 -0.192 3.769 3.960 0.000 0.000 0.236 146 G HA3 -0.192 3.769 3.960 0.000 0.000 0.236 146 G C -0.012 174.678 174.900 -0.349 0.000 0.987 146 G CA 0.066 44.973 45.100 -0.320 0.000 0.635 146 G HN 0.519 nan 8.290 nan 0.000 0.520 147 F N -0.401 119.616 119.950 0.112 0.000 2.410 147 F HA 0.691 5.219 4.527 0.000 0.000 0.324 147 F C 1.796 177.671 175.800 0.125 0.000 1.093 147 F CA -0.890 57.197 58.000 0.144 0.000 1.028 147 F CB 0.809 39.858 39.000 0.081 0.000 1.309 147 F HN -0.103 nan 8.300 nan 0.000 0.499 148 L N 0.316 121.720 121.223 0.302 0.000 2.095 148 L HA 0.059 4.399 4.340 0.000 0.000 0.204 148 L C -0.259 176.698 176.870 0.146 0.000 1.080 148 L CA 0.798 55.701 54.840 0.104 0.000 0.759 148 L CB -0.019 42.004 42.059 -0.060 0.000 0.914 148 L HN 0.245 nan 8.230 nan 0.000 0.439 149 V N -0.511 119.483 119.914 0.134 0.000 2.577 149 V HA 0.716 4.836 4.120 0.000 0.000 0.303 149 V C 0.271 176.437 176.094 0.121 0.000 1.042 149 V CA -0.384 61.988 62.300 0.119 0.000 0.872 149 V CB 0.924 32.770 31.823 0.039 0.000 0.998 149 V HN 0.487 nan 8.190 nan 0.000 0.423 150 G N 4.823 113.702 108.800 0.132 0.000 2.698 150 G HA2 -0.163 3.798 3.960 0.000 0.000 0.233 150 G HA3 -0.163 3.798 3.960 0.000 0.000 0.233 150 G C -0.014 174.981 174.900 0.158 0.000 1.352 150 G CA 0.336 45.503 45.100 0.112 0.000 0.879 150 G HN 1.130 nan 8.290 nan 0.000 0.567 151 D N -0.171 120.301 120.400 0.120 0.000 2.402 151 D HA 0.304 4.944 4.640 0.000 0.000 0.216 151 D C 0.592 176.956 176.300 0.106 0.000 1.128 151 D CA 0.561 54.674 54.000 0.189 0.000 0.833 151 D CB 0.433 41.312 40.800 0.132 0.000 0.971 151 D HN 0.714 nan 8.370 nan 0.000 0.503 152 K N 0.113 120.395 120.400 -0.196 0.000 2.477 152 K HA 0.395 4.715 4.320 0.000 0.000 0.255 152 K C -0.863 175.126 176.600 -1.018 0.000 0.952 152 K CA -1.028 54.925 56.287 -0.556 0.000 0.826 152 K CB 2.487 34.870 32.500 -0.196 0.000 1.331 152 K HN -0.010 nan 8.250 nan 0.000 0.437 153 I N 3.101 122.913 120.570 -1.265 0.000 2.775 153 I HA -0.070 4.100 4.170 0.000 0.000 0.290 153 I C -0.182 175.805 176.117 -0.217 0.000 1.203 153 I CA 0.915 61.769 61.300 -0.743 0.000 1.433 153 I CB 0.506 38.243 38.000 -0.437 0.000 1.354 153 I HN 0.799 nan 8.210 nan 0.000 0.579 154 S N 7.163 122.795 115.700 -0.114 0.000 2.709 154 S HA 0.339 4.809 4.470 0.000 0.000 0.302 154 S C 0.734 175.355 174.600 0.036 0.000 1.127 154 S CA -0.855 57.361 58.200 0.027 0.000 0.905 154 S CB 1.131 64.298 63.200 -0.055 0.000 1.151 154 S HN 0.850 nan 8.310 nan 0.000 0.510 155 W N 0.387 121.681 121.300 -0.010 0.000 2.392 155 W HA -0.004 4.656 4.660 0.000 0.000 0.279 155 W C 1.309 177.790 176.519 -0.063 0.000 1.225 155 W CA 0.889 58.201 57.345 -0.055 0.000 1.233 155 W CB -1.232 28.198 29.460 -0.049 0.000 1.122 155 W HN 0.462 nan 8.180 nan 0.000 0.561 156 V N 2.465 122.024 119.914 -0.590 0.000 2.667 156 V HA -0.226 3.894 4.120 0.000 0.000 0.252 156 V C 2.194 178.164 176.094 -0.208 0.000 1.065 156 V CA 2.454 64.421 62.300 -0.555 0.000 1.083 156 V CB -0.486 30.873 31.823 -0.773 0.000 0.692 156 V HN -0.060 nan 8.190 nan 0.000 0.468 157 D N 0.046 120.406 120.400 -0.066 0.000 2.104 157 D HA -0.168 4.472 4.640 0.000 0.000 0.194 157 D C 2.123 178.475 176.300 0.085 0.000 0.994 157 D CA 1.646 55.734 54.000 0.148 0.000 0.830 157 D CB -0.124 40.781 40.800 0.175 0.000 0.959 157 D HN 0.416 nan 8.370 nan 0.000 0.452 158 L N 0.260 121.488 121.223 0.008 0.000 2.017 158 L HA -0.179 4.162 4.340 0.000 0.000 0.208 158 L C 2.544 179.418 176.870 0.007 0.000 1.073 158 L CA 0.534 55.375 54.840 0.002 0.000 0.745 158 L CB -0.391 41.661 42.059 -0.012 0.000 0.894 158 L HN 0.071 nan 8.230 nan 0.000 0.432 159 L N -0.508 120.694 121.223 -0.036 0.000 1.994 159 L HA -0.147 4.194 4.340 0.000 0.000 0.208 159 L C 2.372 179.136 176.870 -0.176 0.000 1.071 159 L CA 1.665 56.426 54.840 -0.132 0.000 0.745 159 L CB -0.407 41.515 42.059 -0.229 0.000 0.892 159 L HN -0.094 nan 8.230 nan 0.000 0.431 160 V N 0.101 119.940 119.914 -0.126 0.000 2.295 160 V HA -0.270 3.851 4.120 0.000 0.000 0.246 160 V C 2.792 178.984 176.094 0.163 0.000 1.049 160 V CA 1.644 63.958 62.300 0.023 0.000 1.024 160 V CB -1.347 30.487 31.823 0.018 0.000 0.648 160 V HN 0.606 nan 8.190 nan 0.000 0.447 161 A N -0.077 122.855 122.820 0.185 0.000 1.933 161 A HA -0.258 4.062 4.320 0.000 0.000 0.218 161 A C 2.185 179.832 177.584 0.105 0.000 1.175 161 A CA 2.080 54.213 52.037 0.160 0.000 0.628 161 A CB -0.505 18.524 19.000 0.049 0.000 0.814 161 A HN 0.567 nan 8.150 nan 0.000 0.444 162 E N -0.361 119.892 120.200 0.089 0.000 2.051 162 E HA -0.236 4.114 4.350 0.000 0.000 0.192 162 E C 1.940 178.603 176.600 0.105 0.000 0.991 162 E CA 1.785 58.236 56.400 0.086 0.000 0.799 162 E CB -0.573 29.181 29.700 0.089 0.000 0.748 162 E HN 0.754 nan 8.360 nan 0.000 0.449 163 H N -0.334 118.775 119.070 0.064 0.000 2.321 163 H HA -0.079 4.477 4.556 0.000 0.000 0.300 163 H C 1.966 177.318 175.328 0.039 0.000 1.087 163 H CA 1.876 57.988 56.048 0.106 0.000 1.319 163 H CB 0.086 30.004 29.762 0.260 0.000 1.379 163 H HN 0.144 nan 8.280 nan 0.000 0.501 164 V N 1.334 121.285 119.914 0.063 0.000 2.343 164 V HA -0.255 3.866 4.120 0.000 0.000 0.247 164 V C 3.049 179.089 176.094 -0.091 0.000 1.051 164 V CA 1.526 63.826 62.300 -0.000 0.000 1.036 164 V CB -1.141 30.808 31.823 0.210 0.000 0.654 164 V HN 0.576 nan 8.190 nan 0.000 0.451 165 A N 0.085 122.889 122.820 -0.028 0.000 1.902 165 A HA -0.292 4.028 4.320 0.000 0.000 0.217 165 A C 2.085 179.617 177.584 -0.087 0.000 1.181 165 A CA 2.114 54.132 52.037 -0.032 0.000 0.623 165 A CB -0.685 18.315 19.000 -0.001 0.000 0.818 165 A HN 0.582 nan 8.150 nan 0.000 0.443 166 D N -0.639 119.688 120.400 -0.122 0.000 2.092 166 D HA -0.173 4.468 4.640 0.000 0.000 0.193 166 D C 1.924 178.086 176.300 -0.229 0.000 0.994 166 D CA 1.706 55.623 54.000 -0.138 0.000 0.828 166 D CB -0.209 40.524 40.800 -0.111 0.000 0.963 166 D HN 0.237 nan 8.370 nan 0.000 0.450 167 M N 0.122 119.445 119.600 -0.463 0.000 2.175 167 M HA -0.060 4.421 4.480 0.000 0.000 0.264 167 M C 2.232 178.311 176.300 -0.367 0.000 1.063 167 M CA 1.117 56.057 55.300 -0.599 0.000 1.119 167 M CB -1.307 30.450 32.600 -1.405 0.000 1.377 167 M HN 0.039 nan 8.290 nan 0.000 0.415 168 T N 0.620 115.021 114.554 -0.256 0.000 2.867 168 T HA -0.091 4.260 4.350 0.000 0.000 0.268 168 T C 1.807 176.499 174.700 -0.013 0.000 1.057 168 T CA 0.995 63.084 62.100 -0.018 0.000 1.136 168 T CB -0.231 68.670 68.868 0.055 0.000 0.874 168 T HN 0.350 nan 8.240 nan 0.000 0.466 169 N N 1.147 119.817 118.700 -0.049 0.000 2.084 169 N HA -0.047 4.693 4.740 0.000 0.000 0.190 169 N C 2.064 177.560 175.510 -0.023 0.000 1.030 169 N CA 1.081 54.113 53.050 -0.030 0.000 0.849 169 N CB -0.040 38.423 38.487 -0.040 0.000 1.012 169 N HN 0.415 nan 8.380 nan 0.000 0.423 170 R N -0.204 120.271 120.500 -0.043 0.000 2.115 170 R HA 0.077 4.418 4.340 0.000 0.000 0.226 170 R C 0.046 176.349 176.300 0.005 0.000 1.100 170 R CA 0.576 56.663 56.100 -0.022 0.000 0.980 170 R CB 0.463 30.741 30.300 -0.037 0.000 0.875 170 R HN -0.027 nan 8.270 nan 0.000 0.445 171 V N 1.344 121.268 119.914 0.018 0.000 2.629 171 V HA 0.157 4.277 4.120 0.000 0.000 0.263 171 V C -2.156 173.999 176.094 0.101 0.000 0.959 171 V CA -1.124 61.217 62.300 0.068 0.000 0.869 171 V CB 1.953 33.842 31.823 0.110 0.000 1.060 171 V HN -0.076 nan 8.190 nan 0.000 0.474 172 P HA -0.202 nan 4.420 nan 0.000 0.217 172 P C 1.486 178.854 177.300 0.112 0.000 1.148 172 P CA 1.386 64.535 63.100 0.081 0.000 0.834 172 P CB 0.329 32.061 31.700 0.053 0.000 0.783 173 E N -1.495 118.775 120.200 0.116 0.000 2.435 173 E HA -0.188 4.162 4.350 0.000 0.000 0.195 173 E C 1.744 178.439 176.600 0.159 0.000 1.029 173 E CA 0.432 56.901 56.400 0.114 0.000 0.865 173 E CB -1.378 28.370 29.700 0.080 0.000 0.833 173 E HN 0.319 nan 8.360 nan 0.000 0.510 174 Y N 1.641 121.987 120.300 0.078 0.000 2.133 174 Y HA -0.271 4.279 4.550 0.000 0.000 0.279 174 Y C 2.005 177.989 175.900 0.141 0.000 1.209 174 Y CA 2.060 60.218 58.100 0.097 0.000 1.152 174 Y CB -0.101 38.397 38.460 0.064 0.000 0.961 174 Y HN 0.130 nan 8.280 nan 0.000 0.512 175 I N 0.645 121.357 120.570 0.236 0.000 3.728 175 I HA 0.045 4.216 4.170 0.000 0.000 0.307 175 I C 0.274 176.512 176.117 0.202 0.000 1.276 175 I CA 0.232 61.662 61.300 0.218 0.000 1.285 175 I CB -0.462 37.681 38.000 0.238 0.000 1.038 175 I HN 0.095 nan 8.210 nan 0.000 0.445 176 E N 0.447 120.726 120.200 0.132 0.000 2.415 176 E HA 0.349 4.699 4.350 0.000 0.000 0.263 176 E C 1.138 177.713 176.600 -0.042 0.000 0.995 176 E CA 0.780 57.208 56.400 0.047 0.000 0.915 176 E CB 0.046 29.760 29.700 0.024 0.000 0.951 176 E HN 0.419 nan 8.360 nan 0.000 0.449 177 G N 3.098 111.771 108.800 -0.211 0.000 2.179 177 G HA2 -0.266 3.694 3.960 0.000 0.000 0.220 177 G HA3 -0.266 3.694 3.960 0.000 0.000 0.220 177 G C 0.039 174.350 174.900 -0.982 0.000 0.990 177 G CA -0.474 44.255 45.100 -0.619 0.000 0.646 177 G HN 0.486 nan 8.290 nan 0.000 0.517 178 F N 1.014 120.931 119.950 -0.055 0.000 2.646 178 F HA 0.358 4.885 4.527 0.000 0.000 0.336 178 F C -1.011 174.773 175.800 -0.027 0.000 1.437 178 F CA -1.253 56.713 58.000 -0.056 0.000 1.142 178 F CB 1.642 40.592 39.000 -0.084 0.000 1.530 178 F HN -0.065 nan 8.300 nan 0.000 0.591 179 P HA -0.145 nan 4.420 nan 0.000 0.218 179 P C 0.957 178.297 177.300 0.066 0.000 1.149 179 P CA 1.485 64.617 63.100 0.054 0.000 0.817 179 P CB 0.524 32.229 31.700 0.008 0.000 0.785 180 E N 0.018 120.259 120.200 0.069 0.000 2.077 180 E HA -0.099 4.251 4.350 0.000 0.000 0.193 180 E C 2.198 178.845 176.600 0.077 0.000 0.989 180 E CA 0.898 57.333 56.400 0.057 0.000 0.800 180 E CB -1.239 28.487 29.700 0.043 0.000 0.746 180 E HN 0.022 nan 8.360 nan 0.000 0.452 181 V N 1.113 121.079 119.914 0.086 0.000 2.343 181 V HA -0.272 3.849 4.120 0.000 0.000 0.247 181 V C 2.298 178.474 176.094 0.136 0.000 1.051 181 V CA 1.889 64.231 62.300 0.070 0.000 1.036 181 V CB -0.421 31.415 31.823 0.021 0.000 0.654 181 V HN 0.226 nan 8.190 nan 0.000 0.451 182 K N 0.451 120.929 120.400 0.130 0.000 2.063 182 K HA -0.192 4.128 4.320 0.000 0.000 0.208 182 K C 2.117 178.771 176.600 0.090 0.000 1.048 182 K CA 1.694 58.050 56.287 0.115 0.000 0.928 182 K CB -0.319 32.241 32.500 0.099 0.000 0.713 182 K HN 0.433 nan 8.250 nan 0.000 0.442 183 A N 0.744 123.610 122.820 0.077 0.000 1.968 183 A HA -0.184 4.136 4.320 0.000 0.000 0.217 183 A C 2.117 179.728 177.584 0.044 0.000 1.169 183 A CA 1.395 53.458 52.037 0.043 0.000 0.638 183 A CB -0.833 18.181 19.000 0.022 0.000 0.812 183 A HN 0.558 nan 8.150 nan 0.000 0.446 184 H N -0.347 118.713 119.070 -0.017 0.000 2.353 184 H HA -0.118 4.438 4.556 0.000 0.000 0.300 184 H C 1.980 177.307 175.328 -0.001 0.000 1.090 184 H CA 1.929 57.961 56.048 -0.027 0.000 1.327 184 H CB -0.288 29.464 29.762 -0.017 0.000 1.383 184 H HN 0.496 nan 8.280 nan 0.000 0.508 185 M N 0.768 120.437 119.600 0.116 0.000 2.080 185 M HA -0.190 4.291 4.480 0.000 0.000 0.260 185 M C 1.932 178.221 176.300 -0.019 0.000 1.068 185 M CA 2.048 57.382 55.300 0.057 0.000 1.109 185 M CB -0.112 32.550 32.600 0.103 0.000 1.342 185 M HN 0.323 nan 8.290 nan 0.000 0.405 186 E N -0.103 120.093 120.200 -0.008 0.000 2.058 186 E HA -0.265 4.086 4.350 0.000 0.000 0.194 186 E C 2.148 178.718 176.600 -0.049 0.000 0.997 186 E CA 1.669 58.057 56.400 -0.019 0.000 0.801 186 E CB -0.372 29.325 29.700 -0.006 0.000 0.746 186 E HN 0.552 nan 8.360 nan 0.000 0.450 187 R N 0.770 121.218 120.500 -0.087 0.000 2.073 187 R HA -0.166 4.174 4.340 0.000 0.000 0.234 187 R C 2.219 178.460 176.300 -0.098 0.000 1.134 187 R CA 1.398 57.432 56.100 -0.111 0.000 0.952 187 R CB -0.099 30.086 30.300 -0.191 0.000 0.850 187 R HN 0.101 nan 8.270 nan 0.000 0.433 188 I N 1.303 121.776 120.570 -0.161 0.000 2.202 188 I HA -0.228 3.942 4.170 0.000 0.000 0.242 188 I C 2.191 178.277 176.117 -0.051 0.000 1.091 188 I CA 1.497 62.725 61.300 -0.120 0.000 1.368 188 I CB -1.325 36.540 38.000 -0.224 0.000 1.058 188 I HN 0.359 nan 8.210 nan 0.000 0.410 189 Q N 0.223 119.999 119.800 -0.040 0.000 2.435 189 Q HA -0.089 4.251 4.340 0.000 0.000 0.207 189 Q C 1.564 177.564 176.000 -0.000 0.000 0.956 189 Q CA 0.573 56.373 55.803 -0.006 0.000 0.917 189 Q CB 0.108 28.847 28.738 0.003 0.000 0.997 189 Q HN 0.573 nan 8.270 nan 0.000 0.497 190 Q N 0.057 119.852 119.800 -0.010 0.000 2.360 190 Q HA 0.085 4.425 4.340 0.000 0.000 0.202 190 Q C 0.185 176.187 176.000 0.004 0.000 0.915 190 Q CA 0.235 56.036 55.803 -0.002 0.000 0.943 190 Q CB 0.420 29.154 28.738 -0.007 0.000 1.064 190 Q HN 0.182 nan 8.270 nan 0.000 0.511 191 T N 3.297 117.854 114.554 0.004 0.000 2.831 191 T HA 0.007 4.357 4.350 0.000 0.000 0.291 191 T C -1.627 173.081 174.700 0.013 0.000 0.981 191 T CA -0.763 61.343 62.100 0.010 0.000 1.174 191 T CB 0.759 69.626 68.868 -0.002 0.000 0.929 191 T HN 0.033 nan 8.240 nan 0.000 0.532 192 P HA -0.148 nan 4.420 nan 0.000 0.216 192 P C 1.611 178.930 177.300 0.032 0.000 1.157 192 P CA 1.217 64.331 63.100 0.023 0.000 0.880 192 P CB 0.176 31.890 31.700 0.023 0.000 0.791 193 R N -1.255 119.258 120.500 0.022 0.000 2.115 193 R HA -0.047 4.294 4.340 0.000 0.000 0.230 193 R C 2.095 178.439 176.300 0.073 0.000 1.111 193 R CA 0.962 57.082 56.100 0.033 0.000 0.976 193 R CB -0.605 29.691 30.300 -0.006 0.000 0.870 193 R HN 0.206 nan 8.270 nan 0.000 0.445 194 I N 1.085 121.686 120.570 0.051 0.000 2.286 194 I HA -0.217 3.954 4.170 0.000 0.000 0.245 194 I C 2.347 178.543 176.117 0.132 0.000 1.104 194 I CA 1.230 62.594 61.300 0.106 0.000 1.397 194 I CB -0.983 37.042 38.000 0.042 0.000 1.072 194 I HN 0.141 nan 8.210 nan 0.000 0.417 195 K N 1.320 121.763 120.400 0.070 0.000 2.063 195 K HA -0.266 4.054 4.320 0.000 0.000 0.208 195 K C 2.155 178.786 176.600 0.051 0.000 1.048 195 K CA 1.754 58.068 56.287 0.046 0.000 0.928 195 K CB 0.054 32.570 32.500 0.026 0.000 0.713 195 K HN -0.013 nan 8.250 nan 0.000 0.442 196 K N 0.761 121.210 120.400 0.081 0.000 2.057 196 K HA -0.166 4.154 4.320 0.000 0.000 0.206 196 K C 1.829 178.503 176.600 0.122 0.000 1.050 196 K CA 1.480 57.817 56.287 0.083 0.000 0.935 196 K CB -0.617 31.939 32.500 0.094 0.000 0.715 196 K HN 0.422 nan 8.250 nan 0.000 0.439 197 W N 1.045 122.344 121.300 -0.002 0.000 2.333 197 W HA -0.239 4.421 4.660 0.000 0.000 0.316 197 W C 1.537 178.059 176.519 0.005 0.000 1.215 197 W CA 1.655 59.005 57.345 0.008 0.000 1.278 197 W CB -0.300 29.168 29.460 0.014 0.000 1.154 197 W HN 0.054 nan 8.180 nan 0.000 0.486 198 I N 1.096 121.567 120.570 -0.166 0.000 2.208 198 I HA -0.341 3.829 4.170 0.000 0.000 0.245 198 I C 2.375 178.341 176.117 -0.251 0.000 1.097 198 I CA 1.823 62.968 61.300 -0.257 0.000 1.363 198 I CB -0.659 37.297 38.000 -0.073 0.000 1.051 198 I HN 0.041 nan 8.210 nan 0.000 0.413 199 E N 0.063 120.172 120.200 -0.152 0.000 2.110 199 E HA -0.214 4.137 4.350 0.000 0.000 0.193 199 E C 2.059 178.559 176.600 -0.167 0.000 0.988 199 E CA 2.010 58.336 56.400 -0.123 0.000 0.804 199 E CB -0.062 29.602 29.700 -0.060 0.000 0.745 199 E HN 0.616 nan 8.360 nan 0.000 0.458 200 T N -0.905 113.517 114.554 -0.219 0.000 3.014 200 T HA 0.046 4.397 4.350 0.000 0.000 0.250 200 T C 1.083 175.562 174.700 -0.368 0.000 1.060 200 T CA -0.494 61.481 62.100 -0.208 0.000 1.040 200 T CB 0.008 68.828 68.868 -0.081 0.000 0.971 200 T HN -0.010 nan 8.240 nan 0.000 0.497 201 R N 2.409 122.475 120.500 -0.724 0.000 2.784 201 R HA 0.233 4.573 4.340 0.000 0.000 0.266 201 R C -2.821 173.226 176.300 -0.422 0.000 1.044 201 R CA -1.048 54.501 56.100 -0.918 0.000 1.151 201 R CB -0.998 28.433 30.300 -1.448 0.000 1.037 201 R HN 0.045 nan 8.270 nan 0.000 0.478 202 P HA 0.046 nan 4.420 nan 0.000 0.268 202 P C -0.783 176.426 177.300 -0.152 0.000 1.204 202 P CA 0.177 63.187 63.100 -0.150 0.000 0.768 202 P CB 0.428 32.082 31.700 -0.077 0.000 0.842 203 E N 1.741 121.871 120.200 -0.117 0.000 2.223 203 E HA 0.229 4.580 4.350 0.000 0.000 0.282 203 E C -0.064 176.486 176.600 -0.083 0.000 1.046 203 E CA 0.242 56.583 56.400 -0.099 0.000 0.857 203 E CB 0.603 30.258 29.700 -0.075 0.000 1.055 203 E HN 0.495 nan 8.360 nan 0.000 0.409 204 T N 0.115 114.610 114.554 -0.098 0.000 2.896 204 T HA 0.414 4.764 4.350 0.000 0.000 0.297 204 T C -2.031 172.631 174.700 -0.063 0.000 1.108 204 T CA -1.474 60.562 62.100 -0.106 0.000 1.004 204 T CB 1.788 70.510 68.868 -0.243 0.000 1.159 204 T HN 0.163 nan 8.240 nan 0.000 0.499 205 P HA 0.231 nan 4.420 nan 0.000 0.245 205 P C -0.129 177.285 177.300 0.190 0.000 1.206 205 P CA 0.105 63.260 63.100 0.091 0.000 0.781 205 P CB -0.232 31.541 31.700 0.121 0.000 0.994 206 F N 0.000 119.966 119.950 0.027 0.000 2.286 206 F HA 0.000 4.527 4.527 0.001 0.000 0.279 206 F CA 0.000 58.029 58.000 0.049 0.000 1.383 206 F CB 0.000 39.023 39.000 0.038 0.000 1.145 206 F HN 0.000 nan 8.300 nan 0.000 0.574