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 2zkh_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLEESGGG LVQPGGSMKL ScAASGFTFS DAWMDWVRQS PEKGLEWVAE DATA SEQUENCE IRSKVNNHAI HYAESVKGRF TVSRDDSKSS VYLQMNSLRA EDTGIYYcSG DATA SEQUENCE WSFLYWGQGT LVTVSAAKTT PPSVYPLAPX XXXXXXSMVT LGcLVKGYFP DATA SEQUENCE EPVTVTWNSG SLSSGVHTFP AVLQSDLYTL SSSVTVPSST WPSETVTcNV DATA SEQUENCE AHPASSTKVD KKIVPR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.558 176.600 -0.070 0.000 1.382 1 E CA 0.000 56.376 56.400 -0.041 0.000 0.976 1 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 2 V N 1.339 121.180 119.914 -0.122 0.000 2.439 2 V HA 0.427 4.567 4.120 0.034 0.000 0.282 2 V C -0.424 175.636 176.094 -0.057 0.000 1.039 2 V CA -0.359 61.843 62.300 -0.164 0.000 0.913 2 V CB 1.195 32.654 31.823 -0.607 0.000 0.983 2 V HN 0.532 nan 8.190 nan 0.000 0.460 3 K N 5.412 125.806 120.400 -0.009 0.000 2.397 3 K HA 0.689 5.029 4.320 0.034 0.000 0.253 3 K C -1.410 175.229 176.600 0.065 0.000 0.932 3 K CA -0.520 55.782 56.287 0.025 0.000 0.795 3 K CB 2.226 34.727 32.500 0.002 0.000 1.159 3 K HN 0.480 nan 8.250 nan 0.000 0.424 4 L N 2.840 124.120 121.223 0.095 0.000 2.353 4 L HA 0.342 4.702 4.340 0.034 0.000 0.270 4 L C -0.660 176.256 176.870 0.077 0.000 1.003 4 L CA -0.643 54.255 54.840 0.097 0.000 0.862 4 L CB 1.437 43.571 42.059 0.125 0.000 1.221 4 L HN 0.549 nan 8.230 nan 0.000 0.430 5 E N 2.608 122.835 120.200 0.044 0.000 2.028 5 E HA 0.266 4.636 4.350 0.034 0.000 0.266 5 E C -0.735 175.903 176.600 0.063 0.000 0.962 5 E CA -0.338 56.091 56.400 0.048 0.000 0.784 5 E CB 0.771 30.482 29.700 0.019 0.000 1.114 5 E HN 0.378 nan 8.360 nan 0.000 0.414 6 E N 1.200 121.462 120.200 0.103 0.000 2.349 6 E HA 0.535 4.905 4.350 0.034 0.000 0.265 6 E C -0.479 176.189 176.600 0.113 0.000 1.064 6 E CA -0.323 56.168 56.400 0.152 0.000 0.886 6 E CB 1.284 31.117 29.700 0.222 0.000 1.036 6 E HN 0.460 nan 8.360 nan 0.000 0.413 7 S N -0.360 115.410 115.700 0.116 0.000 2.615 7 S HA 0.689 5.179 4.470 0.034 0.000 0.269 7 S C 0.469 175.094 174.600 0.042 0.000 1.161 7 S CA -0.456 57.782 58.200 0.064 0.000 0.817 7 S CB 1.482 64.711 63.200 0.049 0.000 1.131 7 S HN 0.992 nan 8.310 nan 0.000 0.467 8 G N -0.503 108.299 108.800 0.003 0.000 2.176 8 G HA2 0.062 4.043 3.960 0.034 0.000 0.232 8 G HA3 0.062 4.043 3.960 0.034 0.000 0.232 8 G C 0.683 175.537 174.900 -0.077 0.000 0.986 8 G CA 0.195 45.272 45.100 -0.038 0.000 0.643 8 G HN 1.516 nan 8.290 nan 0.000 0.522 9 G N -0.807 107.958 108.800 -0.058 0.000 2.621 9 G HA2 0.816 4.796 3.960 0.034 0.000 0.271 9 G HA3 0.816 4.796 3.960 0.034 0.000 0.271 9 G C 0.762 175.623 174.900 -0.065 0.000 1.236 9 G CA 1.032 46.086 45.100 -0.077 0.000 0.958 9 G HN 1.844 nan 8.290 nan 0.000 0.512 10 G N -1.754 107.009 108.800 -0.060 0.000 2.291 10 G HA2 0.410 4.391 3.960 0.034 0.000 0.249 10 G HA3 0.410 4.391 3.960 0.034 0.000 0.249 10 G C -1.664 173.217 174.900 -0.031 0.000 1.340 10 G CA -0.155 44.917 45.100 -0.046 0.000 1.017 10 G HN 1.399 nan 8.290 nan 0.000 0.470 11 L N 0.291 121.509 121.223 -0.009 0.000 2.307 11 L HA 0.917 5.277 4.340 0.034 0.000 0.284 11 L C -0.285 176.607 176.870 0.037 0.000 1.023 11 L CA -0.872 53.990 54.840 0.037 0.000 0.810 11 L CB 1.552 43.660 42.059 0.080 0.000 1.231 11 L HN 1.270 nan 8.230 nan 0.000 0.423 12 V N 4.920 124.864 119.914 0.050 0.000 3.012 12 V HA 0.478 4.618 4.120 0.034 0.000 0.307 12 V C -0.775 175.352 176.094 0.055 0.000 1.166 12 V CA -0.546 61.773 62.300 0.031 0.000 0.974 12 V CB 2.434 34.250 31.823 -0.012 0.000 1.040 12 V HN 0.922 nan 8.190 nan 0.000 0.428 13 Q N 5.267 125.092 119.800 0.042 0.000 2.354 13 Q HA 0.375 4.735 4.340 0.034 0.000 0.244 13 Q C -2.432 173.587 176.000 0.032 0.000 0.969 13 Q CA -1.586 54.241 55.803 0.040 0.000 0.885 13 Q CB 0.582 29.335 28.738 0.025 0.000 1.241 13 Q HN 0.522 nan 8.270 nan 0.000 0.461 14 P HA -0.072 nan 4.420 nan 0.000 0.266 14 P C 0.524 177.835 177.300 0.020 0.000 1.195 14 P CA 1.089 64.208 63.100 0.032 0.000 0.768 14 P CB 0.396 32.113 31.700 0.029 0.000 0.838 15 G N 1.338 110.150 108.800 0.020 0.000 2.253 15 G HA2 -0.179 3.801 3.960 0.034 0.000 0.251 15 G HA3 -0.179 3.801 3.960 0.034 0.000 0.251 15 G C 0.672 175.574 174.900 0.003 0.000 0.998 15 G CA -0.039 45.068 45.100 0.011 0.000 0.621 15 G HN 0.896 nan 8.290 nan 0.000 0.524 16 G N -0.352 108.448 108.800 0.001 0.000 2.621 16 G HA2 0.581 4.562 3.960 0.034 0.000 0.271 16 G HA3 0.581 4.562 3.960 0.034 0.000 0.271 16 G C 0.010 174.890 174.900 -0.033 0.000 1.236 16 G CA 0.795 45.885 45.100 -0.015 0.000 0.958 16 G HN 0.983 nan 8.290 nan 0.000 0.512 17 S N -0.522 115.143 115.700 -0.058 0.000 2.568 17 S HA 0.765 5.256 4.470 0.034 0.000 0.293 17 S C -0.478 174.044 174.600 -0.131 0.000 1.089 17 S CA -0.596 57.544 58.200 -0.099 0.000 0.945 17 S CB 1.746 64.890 63.200 -0.093 0.000 1.077 17 S HN 0.434 nan 8.310 nan 0.000 0.485 18 M N 2.042 121.520 119.600 -0.203 0.000 2.531 18 M HA 0.519 5.019 4.480 0.034 0.000 0.286 18 M C -1.143 174.992 176.300 -0.276 0.000 1.232 18 M CA -0.731 54.435 55.300 -0.224 0.000 0.877 18 M CB 2.051 34.489 32.600 -0.271 0.000 1.726 18 M HN 0.647 nan 8.290 nan 0.000 0.463 19 K N 2.197 122.462 120.400 -0.224 0.000 2.502 19 K HA 0.717 5.058 4.320 0.034 0.000 0.254 19 K C -1.840 174.649 176.600 -0.186 0.000 0.947 19 K CA -0.301 55.857 56.287 -0.215 0.000 0.834 19 K CB 1.113 33.530 32.500 -0.138 0.000 1.112 19 K HN 0.709 nan 8.250 nan 0.000 0.427 20 L N 2.809 123.865 121.223 -0.279 0.000 2.334 20 L HA 0.512 4.872 4.340 0.034 0.000 0.277 20 L C -0.277 176.624 176.870 0.052 0.000 1.075 20 L CA -0.788 53.932 54.840 -0.200 0.000 0.804 20 L CB 1.851 43.623 42.059 -0.479 0.000 1.174 20 L HN 0.649 nan 8.230 nan 0.000 0.438 21 S N 0.918 116.736 115.700 0.197 0.000 2.536 21 S HA 0.499 4.989 4.470 0.034 0.000 0.298 21 S C -1.110 173.628 174.600 0.231 0.000 1.083 21 S CA -0.589 57.759 58.200 0.247 0.000 0.995 21 S CB 2.054 65.397 63.200 0.240 0.000 1.058 21 S HN 0.714 nan 8.310 nan 0.000 0.488 22 c N 3.196 121.844 118.600 0.079 0.000 2.442 22 c HA 0.792 5.382 4.570 0.034 0.000 0.335 22 c C 0.028 174.044 174.090 -0.122 0.000 1.134 22 c CA -0.469 55.867 56.329 0.011 0.000 1.344 22 c CB -1.006 41.457 42.510 -0.079 0.000 1.956 22 c HN 0.972 nan 8.230 nan 0.000 0.438 23 A N 4.852 127.616 122.820 -0.093 0.000 2.269 23 A HA 0.760 5.100 4.320 0.034 0.000 0.302 23 A C 0.328 177.834 177.584 -0.130 0.000 1.266 23 A CA 0.175 52.121 52.037 -0.153 0.000 0.894 23 A CB 0.396 19.332 19.000 -0.106 0.000 1.147 23 A HN 1.719 nan 8.150 nan 0.000 0.537 24 A N 2.661 125.352 122.820 -0.215 0.000 2.312 24 A HA 0.860 5.200 4.320 0.034 0.000 0.328 24 A C 0.277 177.691 177.584 -0.284 0.000 1.158 24 A CA 0.143 52.087 52.037 -0.155 0.000 0.821 24 A CB 0.754 19.744 19.000 -0.016 0.000 1.170 24 A HN 2.078 nan 8.150 nan 0.000 0.490 25 S N -0.237 115.315 115.700 -0.248 0.000 2.565 25 S HA 0.714 5.204 4.470 0.034 0.000 0.269 25 S C 0.273 174.747 174.600 -0.209 0.000 1.153 25 S CA 0.190 58.232 58.200 -0.263 0.000 0.835 25 S CB 1.100 64.207 63.200 -0.155 0.000 1.122 25 S HN 2.634 nan 8.310 nan 0.000 0.462 26 G N 0.214 108.907 108.800 -0.179 0.000 2.176 26 G HA2 -0.044 3.936 3.960 0.034 0.000 0.232 26 G HA3 -0.044 3.936 3.960 0.034 0.000 0.232 26 G C -0.252 174.654 174.900 0.011 0.000 0.986 26 G CA 0.374 45.426 45.100 -0.079 0.000 0.643 26 G HN 1.969 nan 8.290 nan 0.000 0.522 27 F N -1.601 118.307 119.950 -0.071 0.000 2.685 27 F HA 0.762 5.310 4.527 0.034 0.000 0.315 27 F C -0.103 175.768 175.800 0.118 0.000 1.126 27 F CA -0.985 56.997 58.000 -0.031 0.000 0.950 27 F CB 0.655 39.615 39.000 -0.067 0.000 1.360 27 F HN -0.024 nan 8.300 nan 0.000 0.469 28 T N 2.996 117.760 114.554 0.350 0.000 2.848 28 T HA 0.092 4.462 4.350 0.034 0.000 0.283 28 T C 0.555 175.541 174.700 0.476 0.000 0.919 28 T CA 0.051 62.340 62.100 0.315 0.000 1.071 28 T CB -0.316 68.736 68.868 0.308 0.000 0.912 28 T HN 0.605 nan 8.240 nan 0.000 0.570 29 F N 3.552 123.546 119.950 0.072 0.000 2.134 29 F HA -0.163 4.383 4.527 0.033 0.000 0.299 29 F C 2.541 178.470 175.800 0.214 0.000 1.097 29 F CA 1.792 59.850 58.000 0.097 0.000 1.264 29 F CB -0.251 38.671 39.000 -0.131 0.000 1.001 29 F HN 0.589 nan 8.300 nan 0.000 0.479 30 S N -0.843 115.026 115.700 0.281 0.000 2.440 30 S HA -0.204 4.287 4.470 0.034 0.000 0.238 30 S C 1.494 176.155 174.600 0.102 0.000 1.010 30 S CA 1.522 59.833 58.200 0.184 0.000 0.972 30 S CB -0.604 62.710 63.200 0.191 0.000 0.774 30 S HN 0.449 nan 8.310 nan 0.000 0.501 31 D N 1.856 122.343 120.400 0.146 0.000 2.349 31 D HA 0.361 5.022 4.640 0.034 0.000 0.215 31 D C 0.586 176.736 176.300 -0.250 0.000 1.016 31 D CA 0.584 54.608 54.000 0.040 0.000 0.870 31 D CB 0.206 41.128 40.800 0.205 0.000 0.917 31 D HN 0.580 nan 8.370 nan 0.000 0.524 32 A N 0.591 123.311 122.820 -0.167 0.000 2.290 32 A HA 0.393 4.733 4.320 0.034 0.000 0.310 32 A C -0.675 176.823 177.584 -0.143 0.000 1.202 32 A CA -0.547 51.286 52.037 -0.339 0.000 0.837 32 A CB 0.540 19.636 19.000 0.161 0.000 1.139 32 A HN -0.041 nan 8.150 nan 0.000 0.509 33 W N 2.270 123.264 121.300 -0.509 0.000 2.238 33 W HA 0.517 5.197 4.660 0.033 0.000 0.321 33 W C -0.007 176.290 176.519 -0.371 0.000 1.293 33 W CA -0.669 56.455 57.345 -0.368 0.000 1.204 33 W CB 0.401 29.655 29.460 -0.344 0.000 1.167 33 W HN 0.364 nan 8.180 nan 0.000 0.553 34 M N 2.759 122.288 119.600 -0.117 0.000 2.528 34 M HA 0.353 4.854 4.480 0.034 0.000 0.321 34 M C -0.930 175.234 176.300 -0.227 0.000 1.153 34 M CA -0.961 54.211 55.300 -0.214 0.000 0.951 34 M CB 1.767 34.255 32.600 -0.187 0.000 1.705 34 M HN 0.336 nan 8.290 nan 0.000 0.451 35 D N 0.195 120.368 120.400 -0.379 0.000 2.645 35 D HA 0.580 5.240 4.640 0.034 0.000 0.228 35 D C -1.574 174.515 176.300 -0.351 0.000 1.148 35 D CA -0.128 53.725 54.000 -0.245 0.000 0.860 35 D CB 1.583 42.219 40.800 -0.273 0.000 1.548 35 D HN 0.391 nan 8.370 nan 0.000 0.460 36 W N 0.992 122.290 121.300 -0.004 0.000 2.520 36 W HA 0.657 5.336 4.660 0.031 0.000 0.323 36 W C -0.841 175.735 176.519 0.095 0.000 1.062 36 W CA -0.616 56.769 57.345 0.068 0.000 1.215 36 W CB 1.397 30.929 29.460 0.121 0.000 1.340 36 W HN 0.002 nan 8.180 nan 0.000 0.516 37 V N 3.969 124.139 119.914 0.427 0.000 2.709 37 V HA 0.584 4.724 4.120 0.034 0.000 0.308 37 V C -0.230 176.085 176.094 0.368 0.000 1.062 37 V CA -1.366 61.188 62.300 0.423 0.000 0.901 37 V CB 1.801 33.956 31.823 0.552 0.000 1.003 37 V HN 0.600 nan 8.190 nan 0.000 0.425 38 R N 3.136 123.717 120.500 0.134 0.000 2.832 38 R HA 0.856 5.216 4.340 0.034 0.000 0.271 38 R C -1.052 175.286 176.300 0.064 0.000 0.996 38 R CA -0.884 55.120 56.100 -0.161 0.000 0.977 38 R CB 2.399 32.198 30.300 -0.834 0.000 1.168 38 R HN 0.668 nan 8.270 nan 0.000 0.482 39 Q N 1.392 121.215 119.800 0.039 0.000 2.305 39 Q HA 0.415 4.775 4.340 0.034 0.000 0.271 39 Q C -1.717 174.324 176.000 0.068 0.000 1.046 39 Q CA -0.577 55.306 55.803 0.133 0.000 0.798 39 Q CB 2.278 31.192 28.738 0.294 0.000 1.286 39 Q HN 0.913 nan 8.270 nan 0.000 0.435 40 S N 1.981 117.727 115.700 0.076 0.000 2.588 40 S HA 0.569 5.060 4.470 0.034 0.000 0.275 40 S C -2.444 172.202 174.600 0.076 0.000 1.130 40 S CA -1.181 57.064 58.200 0.076 0.000 0.855 40 S CB 1.643 64.887 63.200 0.074 0.000 1.116 40 S HN 0.505 nan 8.310 nan 0.000 0.472 41 P HA -0.067 nan 4.420 nan 0.000 0.215 41 P C 0.864 178.202 177.300 0.062 0.000 1.153 41 P CA 1.415 64.557 63.100 0.070 0.000 0.853 41 P CB 0.034 31.779 31.700 0.076 0.000 0.788 42 E N -0.487 119.751 120.200 0.064 0.000 2.107 42 E HA -0.078 4.292 4.350 0.034 0.000 0.191 42 E C 1.565 178.196 176.600 0.053 0.000 0.982 42 E CA 1.101 57.535 56.400 0.056 0.000 0.809 42 E CB -0.333 29.401 29.700 0.057 0.000 0.756 42 E HN 0.268 nan 8.360 nan 0.000 0.459 43 K N -0.463 119.972 120.400 0.058 0.000 2.374 43 K HA 0.255 4.595 4.320 0.034 0.000 0.202 43 K C 0.767 177.405 176.600 0.063 0.000 1.040 43 K CA 0.399 56.721 56.287 0.058 0.000 1.085 43 K CB 1.341 33.876 32.500 0.058 0.000 0.873 43 K HN 0.194 nan 8.250 nan 0.000 0.539 44 G N 2.100 110.939 108.800 0.065 0.000 2.547 44 G HA2 -0.294 3.686 3.960 0.034 0.000 0.271 44 G HA3 -0.294 3.686 3.960 0.034 0.000 0.271 44 G C -0.717 174.239 174.900 0.094 0.000 1.209 44 G CA -0.542 44.599 45.100 0.069 0.000 0.959 44 G HN 0.085 nan 8.290 nan 0.000 0.563 45 L N 2.170 123.453 121.223 0.100 0.000 2.290 45 L HA 0.552 4.913 4.340 0.034 0.000 0.284 45 L C 0.542 177.509 176.870 0.162 0.000 1.078 45 L CA 0.225 55.156 54.840 0.150 0.000 0.815 45 L CB 0.826 42.962 42.059 0.129 0.000 1.162 45 L HN 0.607 nan 8.230 nan 0.000 0.435 46 E N 3.214 123.530 120.200 0.193 0.000 2.218 46 E HA 0.085 4.455 4.350 0.034 0.000 0.263 46 E C -1.431 175.345 176.600 0.293 0.000 0.879 46 E CA -0.753 55.770 56.400 0.206 0.000 0.762 46 E CB 1.438 31.216 29.700 0.130 0.000 1.166 46 E HN 0.504 nan 8.360 nan 0.000 0.415 47 W N 4.691 126.091 121.300 0.166 0.000 2.264 47 W HA 0.075 4.754 4.660 0.032 0.000 0.331 47 W C -0.188 176.469 176.519 0.228 0.000 1.364 47 W CA 0.190 57.672 57.345 0.228 0.000 1.253 47 W CB 0.603 30.184 29.460 0.203 0.000 1.215 47 W HN 0.337 nan 8.180 nan 0.000 0.561 48 V N 4.962 124.617 119.914 -0.432 0.000 2.627 48 V HA 0.436 4.576 4.120 0.034 0.000 0.239 48 V C 0.769 176.361 176.094 -0.836 0.000 1.077 48 V CA 0.995 63.059 62.300 -0.393 0.000 1.103 48 V CB -0.611 31.272 31.823 0.100 0.000 0.802 48 V HN 0.726 nan 8.190 nan 0.000 0.482 49 A N -0.232 122.079 122.820 -0.849 0.000 2.589 49 A HA 0.684 5.024 4.320 0.034 0.000 0.296 49 A C -1.144 176.398 177.584 -0.069 0.000 1.062 49 A CA -0.412 51.325 52.037 -0.500 0.000 0.686 49 A CB 1.708 20.701 19.000 -0.012 0.000 1.282 49 A HN 0.222 nan 8.150 nan 0.000 0.404 50 E N 1.179 121.490 120.200 0.186 0.000 2.238 50 E HA 0.712 5.082 4.350 0.034 0.000 0.267 50 E C -1.772 174.850 176.600 0.037 0.000 0.887 50 E CA -0.565 55.999 56.400 0.273 0.000 0.769 50 E CB 1.705 31.687 29.700 0.471 0.000 1.187 50 E HN 0.672 nan 8.360 nan 0.000 0.416 51 I N 4.049 124.601 120.570 -0.031 0.000 2.478 51 I HA 0.393 4.583 4.170 0.034 0.000 0.287 51 I C -0.371 175.600 176.117 -0.244 0.000 1.042 51 I CA -0.593 60.639 61.300 -0.112 0.000 1.067 51 I CB 1.014 38.992 38.000 -0.037 0.000 1.233 51 I HN 0.592 nan 8.210 nan 0.000 0.431 52 R N 3.619 123.845 120.500 -0.457 0.000 2.652 52 R HA 0.361 4.722 4.340 0.034 0.000 0.271 52 R C 0.428 176.525 176.300 -0.338 0.000 1.129 52 R CA -0.345 55.217 56.100 -0.897 0.000 1.200 52 R CB 0.595 30.137 30.300 -1.263 0.000 1.146 52 R HN 0.736 nan 8.270 nan 0.000 0.581 53 S N 0.227 115.763 115.700 -0.272 0.000 2.634 53 S HA 0.087 4.578 4.470 0.034 0.000 0.261 53 S C 0.921 175.409 174.600 -0.186 0.000 1.271 53 S CA -0.722 57.459 58.200 -0.032 0.000 0.985 53 S CB 0.902 64.140 63.200 0.063 0.000 0.968 53 S HN 0.465 nan 8.310 nan 0.000 0.568 54 K N 0.103 120.334 120.400 -0.282 0.000 2.063 54 K HA -0.085 4.255 4.320 0.034 0.000 0.208 54 K C 2.013 178.430 176.600 -0.304 0.000 1.048 54 K CA 1.197 57.130 56.287 -0.589 0.000 0.928 54 K CB -0.966 31.378 32.500 -0.260 0.000 0.713 54 K HN 0.429 nan 8.250 nan 0.000 0.442 55 V N 2.730 122.565 119.914 -0.133 0.000 2.594 55 V HA -0.142 3.998 4.120 0.034 0.000 0.253 55 V C 0.796 176.857 176.094 -0.056 0.000 1.069 55 V CA 1.516 63.778 62.300 -0.063 0.000 1.082 55 V CB -0.347 31.473 31.823 -0.005 0.000 0.680 55 V HN 0.305 nan 8.190 nan 0.000 0.469 56 N N 1.016 119.671 118.700 -0.074 0.000 2.295 56 N HA 0.147 4.907 4.740 0.034 0.000 0.221 56 N C 0.366 175.778 175.510 -0.163 0.000 1.129 56 N CA 0.481 53.483 53.050 -0.081 0.000 0.836 56 N CB -0.270 38.188 38.487 -0.049 0.000 1.040 56 N HN 0.681 nan 8.380 nan 0.000 0.494 57 N N -0.245 118.340 118.700 -0.191 0.000 2.800 57 N HA -0.222 4.539 4.740 0.034 0.000 0.250 57 N C -0.866 174.567 175.510 -0.127 0.000 1.078 57 N CA 0.479 53.427 53.050 -0.169 0.000 0.804 57 N CB -1.690 36.743 38.487 -0.089 0.000 1.135 57 N HN 0.521 nan 8.380 nan 0.000 0.565 58 H N -2.314 116.682 119.070 -0.123 0.000 2.741 58 H HA -0.197 4.379 4.556 0.034 0.000 0.305 58 H C 0.694 175.924 175.328 -0.163 0.000 1.169 58 H CA 0.125 56.090 56.048 -0.137 0.000 1.144 58 H CB -1.299 28.427 29.762 -0.059 0.000 1.397 58 H HN 0.574 nan 8.280 nan 0.000 0.409 59 A N 0.739 123.483 122.820 -0.127 0.000 2.445 59 A HA 0.498 4.838 4.320 0.034 0.000 0.242 59 A C 0.515 177.989 177.584 -0.184 0.000 1.075 59 A CA 0.184 52.128 52.037 -0.155 0.000 0.777 59 A CB 0.496 19.400 19.000 -0.161 0.000 1.013 59 A HN 0.386 nan 8.150 nan 0.000 0.493 60 I N 1.964 122.391 120.570 -0.237 0.000 2.545 60 I HA 0.375 4.565 4.170 0.034 0.000 0.292 60 I C -0.500 175.348 176.117 -0.448 0.000 1.040 60 I CA -0.311 60.827 61.300 -0.271 0.000 1.068 60 I CB 1.889 39.739 38.000 -0.249 0.000 1.251 60 I HN 0.706 nan 8.210 nan 0.000 0.424 61 H N 5.026 123.984 119.070 -0.186 0.000 2.768 61 H HA 0.481 5.057 4.556 0.034 0.000 0.371 61 H C -1.588 173.635 175.328 -0.175 0.000 1.151 61 H CA -0.598 55.448 56.048 -0.004 0.000 1.165 61 H CB 2.501 32.427 29.762 0.273 0.000 1.722 61 H HN 0.363 nan 8.280 nan 0.000 0.543 62 Y N -0.304 120.176 120.300 0.300 0.000 2.499 62 Y HA 0.446 5.015 4.550 0.033 0.000 0.347 62 Y C 0.353 176.295 175.900 0.070 0.000 0.987 62 Y CA -0.929 57.163 58.100 -0.013 0.000 1.044 62 Y CB 1.580 40.034 38.460 -0.010 0.000 1.245 62 Y HN 0.725 nan 8.280 nan 0.000 0.461 63 A N 1.879 124.678 122.820 -0.036 0.000 2.498 63 A HA 0.112 4.452 4.320 0.034 0.000 0.239 63 A C 1.193 178.850 177.584 0.121 0.000 1.068 63 A CA -0.304 51.829 52.037 0.161 0.000 0.766 63 A CB 0.278 19.296 19.000 0.031 0.000 1.003 63 A HN 0.880 nan 8.150 nan 0.000 0.497 64 E N 1.598 121.882 120.200 0.141 0.000 2.118 64 E HA -0.179 4.192 4.350 0.034 0.000 0.195 64 E C 2.312 178.907 176.600 -0.008 0.000 0.992 64 E CA 1.737 58.181 56.400 0.074 0.000 0.804 64 E CB -0.427 29.321 29.700 0.080 0.000 0.741 64 E HN 0.907 nan 8.360 nan 0.000 0.458 65 S N 0.362 116.046 115.700 -0.027 0.000 2.465 65 S HA -0.114 4.377 4.470 0.034 0.000 0.241 65 S C 1.995 176.461 174.600 -0.225 0.000 1.000 65 S CA 1.291 59.437 58.200 -0.091 0.000 0.964 65 S CB -0.336 62.825 63.200 -0.066 0.000 0.763 65 S HN 0.208 nan 8.310 nan 0.000 0.512 66 V N -3.559 116.176 119.914 -0.298 0.000 3.502 66 V HA 0.393 4.533 4.120 0.034 0.000 0.288 66 V C 0.272 176.120 176.094 -0.409 0.000 1.461 66 V CA -0.650 61.299 62.300 -0.584 0.000 1.029 66 V CB -0.363 30.835 31.823 -1.042 0.000 0.843 66 V HN 0.100 nan 8.190 nan 0.000 0.438 67 K N 1.953 122.210 120.400 -0.239 0.000 2.511 67 K HA 0.275 4.615 4.320 0.034 0.000 0.280 67 K C 1.378 177.852 176.600 -0.209 0.000 1.008 67 K CA 1.288 57.440 56.287 -0.224 0.000 1.050 67 K CB 0.416 32.883 32.500 -0.057 0.000 0.889 67 K HN 0.844 nan 8.250 nan 0.000 0.484 68 G N 3.331 111.982 108.800 -0.249 0.000 2.253 68 G HA2 -0.336 3.644 3.960 0.034 0.000 0.251 68 G HA3 -0.336 3.644 3.960 0.034 0.000 0.251 68 G C 0.988 175.816 174.900 -0.120 0.000 0.998 68 G CA 0.435 45.444 45.100 -0.152 0.000 0.621 68 G HN 0.665 nan 8.290 nan 0.000 0.524 69 R N -1.348 119.077 120.500 -0.125 0.000 2.221 69 R HA 0.388 4.748 4.340 0.034 0.000 0.195 69 R C 0.133 176.573 176.300 0.233 0.000 0.956 69 R CA 0.254 56.371 56.100 0.029 0.000 1.064 69 R CB 0.364 30.682 30.300 0.031 0.000 1.049 69 R HN 0.256 nan 8.270 nan 0.000 0.534 70 F N 0.769 120.557 119.950 -0.270 0.000 2.450 70 F HA 0.409 4.956 4.527 0.032 0.000 0.332 70 F C 0.099 175.715 175.800 -0.306 0.000 1.093 70 F CA -1.126 56.732 58.000 -0.236 0.000 1.003 70 F CB 2.049 40.956 39.000 -0.156 0.000 1.151 70 F HN -0.303 nan 8.300 nan 0.000 0.474 71 T N 2.539 117.119 114.554 0.043 0.000 2.840 71 T HA 0.422 4.792 4.350 0.034 0.000 0.287 71 T C -0.916 173.910 174.700 0.210 0.000 0.991 71 T CA -0.512 61.673 62.100 0.141 0.000 0.964 71 T CB 1.760 70.659 68.868 0.051 0.000 0.954 71 T HN 0.427 nan 8.240 nan 0.000 0.438 72 V N 3.960 124.103 119.914 0.381 0.000 2.539 72 V HA 0.889 5.029 4.120 0.034 0.000 0.292 72 V C -0.258 175.961 176.094 0.209 0.000 1.045 72 V CA 0.001 62.458 62.300 0.262 0.000 0.945 72 V CB 1.437 33.414 31.823 0.257 0.000 0.993 72 V HN 1.125 nan 8.190 nan 0.000 0.464 73 S N 6.414 122.261 115.700 0.245 0.000 2.625 73 S HA 0.813 5.303 4.470 0.034 0.000 0.271 73 S C -0.961 173.816 174.600 0.294 0.000 1.161 73 S CA -1.108 57.212 58.200 0.201 0.000 0.820 73 S CB 2.096 65.389 63.200 0.155 0.000 1.137 73 S HN 1.165 nan 8.310 nan 0.000 0.470 74 R N -0.049 120.569 120.500 0.196 0.000 2.774 74 R HA 0.726 5.086 4.340 0.034 0.000 0.272 74 R C -2.217 174.219 176.300 0.226 0.000 1.000 74 R CA -0.722 55.523 56.100 0.242 0.000 0.906 74 R CB 1.532 31.939 30.300 0.177 0.000 1.227 74 R HN 0.571 nan 8.270 nan 0.000 0.468 75 D N 0.697 121.261 120.400 0.273 0.000 2.440 75 D HA 0.195 4.855 4.640 0.034 0.000 0.252 75 D C -0.395 175.968 176.300 0.106 0.000 1.180 75 D CA -0.416 53.694 54.000 0.184 0.000 0.894 75 D CB 1.620 42.559 40.800 0.232 0.000 1.111 75 D HN 0.488 nan 8.370 nan 0.000 0.544 76 D N 0.740 121.257 120.400 0.194 0.000 2.178 76 D HA -0.156 4.504 4.640 0.034 0.000 0.201 76 D C 1.953 178.296 176.300 0.072 0.000 0.980 76 D CA 1.154 55.312 54.000 0.263 0.000 0.842 76 D CB 0.152 41.147 40.800 0.325 0.000 0.948 76 D HN 0.462 nan 8.370 nan 0.000 0.472 77 S N -0.343 115.385 115.700 0.047 0.000 2.481 77 S HA -0.039 4.451 4.470 0.034 0.000 0.231 77 S C 1.475 176.044 174.600 -0.051 0.000 0.996 77 S CA 0.593 58.798 58.200 0.008 0.000 0.942 77 S CB -0.035 63.179 63.200 0.024 0.000 0.768 77 S HN 0.155 nan 8.310 nan 0.000 0.520 78 K N 0.837 121.181 120.400 -0.093 0.000 2.373 78 K HA 0.310 4.650 4.320 0.034 0.000 0.202 78 K C -0.128 176.271 176.600 -0.336 0.000 1.025 78 K CA 0.136 56.339 56.287 -0.141 0.000 1.115 78 K CB 0.355 32.827 32.500 -0.046 0.000 0.858 78 K HN 0.239 nan 8.250 nan 0.000 0.525 79 S N 1.489 116.863 115.700 -0.544 0.000 3.491 79 S HA -0.136 4.354 4.470 0.034 0.000 0.371 79 S C -0.475 173.248 174.600 -1.462 0.000 0.980 79 S CA 0.570 58.012 58.200 -1.263 0.000 1.204 79 S CB -1.055 61.697 63.200 -0.746 0.000 0.915 79 S HN 0.301 nan 8.310 nan 0.000 0.482 80 S N -0.204 114.853 115.700 -1.073 0.000 2.548 80 S HA 0.751 5.241 4.470 0.034 0.000 0.286 80 S C -0.353 173.981 174.600 -0.442 0.000 1.098 80 S CA -0.633 57.169 58.200 -0.663 0.000 0.930 80 S CB 2.443 65.328 63.200 -0.525 0.000 1.070 80 S HN 0.395 nan 8.310 nan 0.000 0.480 81 V N 2.972 122.663 119.914 -0.371 0.000 2.864 81 V HA 0.778 4.919 4.120 0.034 0.000 0.314 81 V C -2.102 173.858 176.094 -0.223 0.000 1.073 81 V CA -0.477 61.751 62.300 -0.120 0.000 0.956 81 V CB 1.614 33.523 31.823 0.144 0.000 1.023 81 V HN 0.903 nan 8.190 nan 0.000 0.435 82 Y N 4.597 125.158 120.300 0.435 0.000 2.545 82 Y HA 0.757 5.328 4.550 0.034 0.000 0.348 82 Y C -0.680 175.290 175.900 0.117 0.000 1.002 82 Y CA -0.931 57.343 58.100 0.290 0.000 1.039 82 Y CB 2.150 40.668 38.460 0.097 0.000 1.271 82 Y HN 0.560 nan 8.280 nan 0.000 0.467 83 L N 2.669 123.769 121.223 -0.205 0.000 2.415 83 L HA 0.474 4.834 4.340 0.034 0.000 0.268 83 L C -1.077 175.517 176.870 -0.459 0.000 0.984 83 L CA -0.603 53.893 54.840 -0.574 0.000 0.853 83 L CB 1.486 42.673 42.059 -1.454 0.000 1.215 83 L HN 0.668 nan 8.230 nan 0.000 0.419 84 Q N 4.901 124.526 119.800 -0.291 0.000 2.294 84 Q HA 0.578 4.938 4.340 0.034 0.000 0.257 84 Q C -1.362 174.376 176.000 -0.437 0.000 0.955 84 Q CA 0.438 56.068 55.803 -0.288 0.000 0.936 84 Q CB 1.011 29.656 28.738 -0.155 0.000 1.188 84 Q HN 0.665 nan 8.270 nan 0.000 0.420 85 M N 4.322 123.593 119.600 -0.549 0.000 2.078 85 M HA 0.466 4.966 4.480 0.034 0.000 0.320 85 M C -0.888 175.232 176.300 -0.301 0.000 0.969 85 M CA -0.671 54.158 55.300 -0.786 0.000 0.929 85 M CB 1.442 33.340 32.600 -1.170 0.000 1.504 85 M HN 0.519 nan 8.290 nan 0.000 0.419 86 N N 0.588 119.247 118.700 -0.068 0.000 2.432 86 N HA 0.320 5.080 4.740 0.034 0.000 0.292 86 N C -0.051 175.500 175.510 0.068 0.000 1.193 86 N CA -0.261 52.784 53.050 -0.009 0.000 0.878 86 N CB 1.876 40.356 38.487 -0.012 0.000 1.252 86 N HN 0.728 nan 8.380 nan 0.000 0.520 87 S N 0.277 115.995 115.700 0.030 0.000 3.631 87 S HA -0.165 4.325 4.470 0.034 0.000 0.366 87 S C -0.274 174.369 174.600 0.070 0.000 0.993 87 S CA -0.212 58.010 58.200 0.037 0.000 1.167 87 S CB -1.226 61.991 63.200 0.027 0.000 0.909 87 S HN 0.386 nan 8.310 nan 0.000 0.478 88 L N 1.825 123.090 121.223 0.070 0.000 2.485 88 L HA 0.411 4.771 4.340 0.034 0.000 0.275 88 L C 1.183 178.101 176.870 0.080 0.000 1.207 88 L CA 1.266 56.167 54.840 0.101 0.000 0.855 88 L CB 0.471 42.563 42.059 0.055 0.000 1.114 88 L HN 0.499 nan 8.230 nan 0.000 0.485 89 R N 1.584 122.142 120.500 0.097 0.000 2.832 89 R HA 0.586 4.946 4.340 0.034 0.000 0.271 89 R C 0.941 177.295 176.300 0.090 0.000 0.996 89 R CA -0.245 55.899 56.100 0.073 0.000 0.977 89 R CB 1.066 31.398 30.300 0.054 0.000 1.168 89 R HN 0.688 nan 8.270 nan 0.000 0.482 90 A N 1.591 124.456 122.820 0.076 0.000 1.917 90 A HA -0.225 4.115 4.320 0.034 0.000 0.219 90 A C 1.587 179.233 177.584 0.104 0.000 1.182 90 A CA 1.977 54.068 52.037 0.090 0.000 0.633 90 A CB -0.549 18.493 19.000 0.070 0.000 0.819 90 A HN 0.856 nan 8.150 nan 0.000 0.448 91 E N -0.113 120.140 120.200 0.088 0.000 2.516 91 E HA -0.139 4.231 4.350 0.034 0.000 0.199 91 E C 0.058 176.730 176.600 0.119 0.000 1.069 91 E CA 0.984 57.438 56.400 0.090 0.000 0.876 91 E CB -0.401 29.335 29.700 0.061 0.000 0.843 91 E HN 0.568 nan 8.360 nan 0.000 0.530 92 D N 1.474 121.970 120.400 0.160 0.000 2.355 92 D HA 0.001 4.662 4.640 0.034 0.000 0.218 92 D C 0.008 176.508 176.300 0.334 0.000 1.004 92 D CA 0.364 54.526 54.000 0.270 0.000 0.880 92 D CB 0.091 41.092 40.800 0.335 0.000 0.911 92 D HN 0.061 nan 8.370 nan 0.000 0.528 93 T N 0.787 115.480 114.554 0.232 0.000 2.934 93 T HA 0.424 4.794 4.350 0.034 0.000 0.306 93 T C 0.647 175.483 174.700 0.227 0.000 1.042 93 T CA 0.368 62.604 62.100 0.226 0.000 1.145 93 T CB 1.183 70.157 68.868 0.175 0.000 0.982 93 T HN 0.270 nan 8.240 nan 0.000 0.544 94 G N 1.924 110.878 108.800 0.256 0.000 2.324 94 G HA2 0.352 4.332 3.960 0.034 0.000 0.293 94 G HA3 0.352 4.332 3.960 0.034 0.000 0.293 94 G C -1.515 173.481 174.900 0.160 0.000 1.297 94 G CA -1.139 44.047 45.100 0.144 0.000 0.853 94 G HN 0.703 nan 8.290 nan 0.000 0.535 95 I N 0.664 121.245 120.570 0.018 0.000 2.371 95 I HA 0.343 4.533 4.170 0.034 0.000 0.290 95 I C -0.758 175.247 176.117 -0.187 0.000 1.028 95 I CA -0.428 60.827 61.300 -0.075 0.000 1.345 95 I CB 0.812 38.678 38.000 -0.223 0.000 1.407 95 I HN 0.341 nan 8.210 nan 0.000 0.501 96 Y N 6.147 126.364 120.300 -0.138 0.000 2.335 96 Y HA 0.409 4.980 4.550 0.034 0.000 0.339 96 Y C -0.589 175.344 175.900 0.055 0.000 0.987 96 Y CA -0.458 57.671 58.100 0.048 0.000 1.140 96 Y CB 0.744 39.277 38.460 0.121 0.000 1.173 96 Y HN 0.330 nan 8.280 nan 0.000 0.486 97 Y N 1.691 122.274 120.300 0.471 0.000 2.341 97 Y HA 0.373 4.941 4.550 0.029 0.000 0.337 97 Y C 0.232 176.241 175.900 0.181 0.000 1.014 97 Y CA -1.072 57.253 58.100 0.375 0.000 1.111 97 Y CB 1.153 39.904 38.460 0.486 0.000 1.194 97 Y HN 0.601 nan 8.280 nan 0.000 0.462 98 c N 3.102 121.730 118.600 0.047 0.000 2.514 98 c HA 0.646 5.236 4.570 0.034 0.000 0.392 98 c C 0.331 174.211 174.090 -0.350 0.000 1.294 98 c CA 0.017 56.004 56.329 -0.571 0.000 1.957 98 c CB -0.777 41.389 42.510 -0.573 0.000 2.541 98 c HN 0.807 nan 8.230 nan 0.000 0.569 99 S N 3.262 118.629 115.700 -0.555 0.000 2.532 99 S HA 0.806 5.296 4.470 0.034 0.000 0.299 99 S C -0.232 174.078 174.600 -0.484 0.000 1.105 99 S CA -0.149 57.654 58.200 -0.662 0.000 1.018 99 S CB 1.239 63.822 63.200 -1.029 0.000 1.021 99 S HN 1.221 nan 8.310 nan 0.000 0.483 100 G N 2.136 110.749 108.800 -0.312 0.000 2.482 100 G HA2 0.526 4.506 3.960 0.034 0.000 0.317 100 G HA3 0.526 4.506 3.960 0.034 0.000 0.317 100 G C -0.487 174.303 174.900 -0.183 0.000 1.241 100 G CA -0.500 44.502 45.100 -0.164 0.000 0.967 100 G HN 0.901 nan 8.290 nan 0.000 0.482 101 W N 2.048 123.107 121.300 -0.401 0.000 5.820 101 W HA -0.284 4.396 4.660 0.033 0.000 0.415 101 W C 0.569 176.856 176.519 -0.387 0.000 1.627 101 W CA 1.065 58.175 57.345 -0.393 0.000 0.991 101 W CB -1.751 27.414 29.460 -0.490 0.000 2.842 101 W HN 1.033 nan 8.180 nan 0.000 1.416 102 S N 0.799 116.275 115.700 -0.373 0.000 3.524 102 S HA -0.239 4.251 4.470 0.034 0.000 0.377 102 S C 0.383 174.885 174.600 -0.162 0.000 0.949 102 S CA 1.300 59.270 58.200 -0.384 0.000 1.264 102 S CB -1.955 61.085 63.200 -0.266 0.000 0.918 102 S HN 0.857 nan 8.310 nan 0.000 0.517 103 F N -4.355 115.487 119.950 -0.180 0.000 2.840 103 F HA -0.281 4.266 4.527 0.034 0.000 0.310 103 F C 1.220 177.013 175.800 -0.011 0.000 0.688 103 F CA 0.672 58.566 58.000 -0.178 0.000 1.286 103 F CB -1.755 37.269 39.000 0.040 0.000 1.612 103 F HN 0.478 nan 8.300 nan 0.000 0.335 104 L N -0.590 120.587 121.223 -0.077 0.000 2.072 104 L HA 0.096 4.456 4.340 0.034 0.000 0.205 104 L C 0.681 177.395 176.870 -0.260 0.000 1.079 104 L CA 1.910 56.586 54.840 -0.275 0.000 0.752 104 L CB -0.202 41.442 42.059 -0.690 0.000 0.906 104 L HN 0.112 nan 8.230 nan 0.000 0.436 105 Y N -2.129 118.177 120.300 0.010 0.000 2.393 105 Y HA 0.483 5.053 4.550 0.033 0.000 0.341 105 Y C -0.989 174.918 175.900 0.011 0.000 0.988 105 Y CA -1.278 56.849 58.100 0.046 0.000 1.078 105 Y CB 0.905 39.306 38.460 -0.099 0.000 1.203 105 Y HN -0.087 nan 8.280 nan 0.000 0.453 106 W N 0.861 122.258 121.300 0.162 0.000 2.819 106 W HA 0.683 5.367 4.660 0.040 0.000 0.337 106 W C 0.361 176.963 176.519 0.140 0.000 1.077 106 W CA -1.186 56.222 57.345 0.105 0.000 1.226 106 W CB 1.769 31.231 29.460 0.004 0.000 1.419 106 W HN 0.732 nan 8.180 nan 0.000 0.502 107 G N 0.948 109.968 108.800 0.366 0.000 2.621 107 G HA2 0.242 4.222 3.960 0.034 0.000 0.271 107 G HA3 0.242 4.222 3.960 0.034 0.000 0.271 107 G C 0.174 175.326 174.900 0.419 0.000 1.236 107 G CA -0.288 45.001 45.100 0.314 0.000 0.958 107 G HN 0.493 nan 8.290 nan 0.000 0.512 108 Q N -0.574 119.411 119.800 0.309 0.000 2.378 108 Q HA 0.345 4.705 4.340 0.034 0.000 0.205 108 Q C 1.197 177.395 176.000 0.330 0.000 0.954 108 Q CA 0.696 56.673 55.803 0.292 0.000 0.901 108 Q CB -0.059 28.783 28.738 0.173 0.000 0.981 108 Q HN 1.296 nan 8.270 nan 0.000 0.483 109 G N -0.415 108.557 108.800 0.287 0.000 2.719 109 G HA2 -0.075 3.905 3.960 0.034 0.000 0.686 109 G HA3 -0.075 3.905 3.960 0.034 0.000 0.686 109 G C -0.728 174.191 174.900 0.032 0.000 1.201 109 G CA -0.333 44.762 45.100 -0.007 0.000 0.768 109 G HN 0.138 nan 8.290 nan 0.000 0.629 110 T N 0.745 115.324 114.554 0.041 0.000 2.861 110 T HA 0.590 4.960 4.350 0.034 0.000 0.287 110 T C -0.157 174.577 174.700 0.057 0.000 1.003 110 T CA -0.472 61.661 62.100 0.056 0.000 0.977 110 T CB 1.227 70.142 68.868 0.079 0.000 0.996 110 T HN 1.508 nan 8.240 nan 0.000 0.448 111 L N 6.277 127.517 121.223 0.028 0.000 2.319 111 L HA 0.635 4.995 4.340 0.034 0.000 0.280 111 L C -0.874 176.015 176.870 0.032 0.000 1.099 111 L CA 0.070 54.935 54.840 0.042 0.000 0.828 111 L CB 0.793 42.855 42.059 0.004 0.000 1.150 111 L HN 0.453 nan 8.230 nan 0.000 0.442 112 V N 4.757 124.721 119.914 0.085 0.000 2.357 112 V HA 0.448 4.589 4.120 0.034 0.000 0.284 112 V C -0.040 176.099 176.094 0.075 0.000 1.018 112 V CA -0.437 61.870 62.300 0.011 0.000 0.841 112 V CB 1.543 33.278 31.823 -0.146 0.000 0.991 112 V HN 0.870 nan 8.190 nan 0.000 0.437 113 T N 4.747 119.327 114.554 0.044 0.000 2.770 113 T HA 0.531 4.901 4.350 0.034 0.000 0.283 113 T C -0.321 174.446 174.700 0.111 0.000 0.988 113 T CA -0.383 61.769 62.100 0.087 0.000 0.957 113 T CB 1.536 70.427 68.868 0.038 0.000 0.930 113 T HN 0.306 nan 8.240 nan 0.000 0.443 114 V N 3.266 123.265 119.914 0.141 0.000 2.326 114 V HA 0.739 4.879 4.120 0.034 0.000 0.281 114 V C 0.003 176.190 176.094 0.155 0.000 1.015 114 V CA -0.462 61.913 62.300 0.126 0.000 0.823 114 V CB 0.939 32.825 31.823 0.106 0.000 1.009 114 V HN 0.925 nan 8.190 nan 0.000 0.436 115 S N 3.210 119.011 115.700 0.169 0.000 2.547 115 S HA 0.697 5.188 4.470 0.034 0.000 0.270 115 S C 0.751 175.394 174.600 0.071 0.000 1.150 115 S CA 0.281 58.566 58.200 0.142 0.000 0.850 115 S CB 2.117 65.480 63.200 0.272 0.000 1.118 115 S HN 0.878 nan 8.310 nan 0.000 0.461 116 A N 1.965 124.780 122.820 -0.009 0.000 2.119 116 A HA 0.570 4.910 4.320 0.034 0.000 0.216 116 A C 1.206 178.733 177.584 -0.095 0.000 1.152 116 A CA 0.961 52.975 52.037 -0.038 0.000 0.708 116 A CB -0.936 18.035 19.000 -0.048 0.000 0.805 116 A HN 1.394 nan 8.150 nan 0.000 0.460 117 A N 0.764 123.442 122.820 -0.237 0.000 2.477 117 A HA 0.450 4.791 4.320 0.034 0.000 0.246 117 A C 0.205 177.667 177.584 -0.204 0.000 1.078 117 A CA -0.165 51.603 52.037 -0.448 0.000 0.770 117 A CB 0.205 18.494 19.000 -1.185 0.000 1.011 117 A HN 0.211 nan 8.150 nan 0.000 0.494 118 K N 1.337 121.683 120.400 -0.090 0.000 2.098 118 K HA 0.352 4.692 4.320 0.034 0.000 0.257 118 K C 0.251 176.992 176.600 0.235 0.000 0.999 118 K CA -0.257 56.079 56.287 0.081 0.000 0.924 118 K CB 0.703 33.229 32.500 0.043 0.000 1.028 118 K HN 0.686 nan 8.250 nan 0.000 0.466 119 T N 2.261 116.974 114.554 0.264 0.000 2.902 119 T HA 0.143 4.514 4.350 0.034 0.000 0.301 119 T C -0.194 174.663 174.700 0.262 0.000 1.012 119 T CA 0.432 62.719 62.100 0.312 0.000 1.151 119 T CB 0.043 69.035 68.868 0.208 0.000 0.946 119 T HN 0.383 nan 8.240 nan 0.000 0.542 120 T N 6.132 120.883 114.554 0.329 0.000 2.991 120 T HA 0.433 4.803 4.350 0.034 0.000 0.303 120 T C -2.742 172.072 174.700 0.191 0.000 1.015 120 T CA -1.250 60.981 62.100 0.219 0.000 1.007 120 T CB 2.068 71.039 68.868 0.173 0.000 1.034 120 T HN 0.289 nan 8.240 nan 0.000 0.446 121 P HA 0.307 nan 4.420 nan 0.000 0.274 121 P C -2.716 174.560 177.300 -0.040 0.000 1.231 121 P CA -1.645 61.486 63.100 0.051 0.000 0.790 121 P CB -0.224 31.523 31.700 0.079 0.000 0.951 122 P HA 0.107 nan 4.420 nan 0.000 0.274 122 P C -0.385 176.851 177.300 -0.107 0.000 1.231 122 P CA -0.041 63.018 63.100 -0.068 0.000 0.790 122 P CB 0.465 32.057 31.700 -0.181 0.000 0.951 123 S N 0.728 116.345 115.700 -0.138 0.000 2.475 123 S HA 0.306 4.796 4.470 0.034 0.000 0.281 123 S C 0.039 174.306 174.600 -0.555 0.000 1.198 123 S CA -0.533 57.449 58.200 -0.365 0.000 1.063 123 S CB 0.333 63.302 63.200 -0.385 0.000 0.972 123 S HN 0.181 nan 8.310 nan 0.000 0.486 124 V N 5.155 124.736 119.914 -0.555 0.000 2.357 124 V HA 0.402 4.542 4.120 0.034 0.000 0.284 124 V C -1.240 174.613 176.094 -0.401 0.000 1.018 124 V CA -0.638 61.430 62.300 -0.387 0.000 0.841 124 V CB 0.261 31.957 31.823 -0.211 0.000 0.991 124 V HN 0.747 nan 8.190 nan 0.000 0.437 125 Y N 6.167 126.485 120.300 0.030 0.000 2.393 125 Y HA 0.575 5.144 4.550 0.032 0.000 0.341 125 Y C -2.197 173.738 175.900 0.058 0.000 0.988 125 Y CA -3.291 54.835 58.100 0.043 0.000 1.078 125 Y CB 1.904 40.392 38.460 0.046 0.000 1.203 125 Y HN 0.416 nan 8.280 nan 0.000 0.453 126 P HA 0.169 nan 4.420 nan 0.000 0.279 126 P C -1.060 176.343 177.300 0.172 0.000 1.239 126 P CA -0.268 62.946 63.100 0.190 0.000 0.789 126 P CB 1.281 33.089 31.700 0.180 0.000 0.933 127 L N 2.648 123.965 121.223 0.156 0.000 2.318 127 L HA 0.602 4.962 4.340 0.034 0.000 0.277 127 L C 0.385 177.284 176.870 0.049 0.000 1.008 127 L CA -0.817 54.084 54.840 0.102 0.000 0.846 127 L CB 0.284 42.401 42.059 0.096 0.000 1.220 127 L HN 0.439 nan 8.230 nan 0.000 0.423 128 A N 4.720 127.578 122.820 0.065 0.000 2.355 128 A HA 0.977 5.317 4.320 0.034 0.000 0.324 128 A C -2.209 175.414 177.584 0.065 0.000 1.117 128 A CA -1.120 50.947 52.037 0.050 0.000 0.785 128 A CB 0.496 19.644 19.000 0.247 0.000 1.254 128 A HN 0.567 nan 8.150 nan 0.000 0.453 138 M N 2.422 122.028 119.600 0.009 0.000 2.508 138 M HA 0.722 5.222 4.480 0.034 0.000 0.327 138 M C -0.805 175.489 176.300 -0.009 0.000 1.160 138 M CA -0.835 54.463 55.300 -0.005 0.000 0.980 138 M CB 1.630 34.218 32.600 -0.019 0.000 1.693 138 M HN 0.216 nan 8.290 nan 0.000 0.452 139 V N 2.149 122.044 119.914 -0.032 0.000 2.604 139 V HA 0.603 4.743 4.120 0.034 0.000 0.305 139 V C -0.591 175.407 176.094 -0.161 0.000 1.043 139 V CA -0.181 62.077 62.300 -0.070 0.000 0.888 139 V CB 2.246 34.051 31.823 -0.031 0.000 0.995 139 V HN 0.950 nan 8.190 nan 0.000 0.429 140 T N 8.177 122.635 114.554 -0.160 0.000 2.799 140 T HA 0.643 5.013 4.350 0.034 0.000 0.286 140 T C -0.315 174.222 174.700 -0.271 0.000 0.973 140 T CA -0.083 61.902 62.100 -0.191 0.000 1.035 140 T CB 0.811 69.620 68.868 -0.098 0.000 0.932 140 T HN 0.524 nan 8.240 nan 0.000 0.469 141 L N 1.576 122.586 121.223 -0.356 0.000 2.256 141 L HA 0.969 5.329 4.340 0.034 0.000 0.261 141 L C 0.592 177.338 176.870 -0.208 0.000 1.022 141 L CA -1.027 53.595 54.840 -0.363 0.000 0.828 141 L CB 2.161 43.889 42.059 -0.552 0.000 1.374 141 L HN 0.803 nan 8.230 nan 0.000 0.436 142 G N -0.836 107.975 108.800 0.017 0.000 2.608 142 G HA2 0.578 4.558 3.960 0.034 0.000 0.291 142 G HA3 0.578 4.558 3.960 0.034 0.000 0.291 142 G C -1.826 173.345 174.900 0.451 0.000 1.425 142 G CA -0.453 44.813 45.100 0.277 0.000 0.787 142 G HN 0.899 nan 8.290 nan 0.000 0.484 143 c N -0.748 118.119 118.600 0.444 0.000 2.698 143 c HA 0.847 5.437 4.570 0.034 0.000 0.309 143 c C -0.872 173.327 174.090 0.182 0.000 1.186 143 c CA -1.124 55.342 56.329 0.228 0.000 1.474 143 c CB 0.660 43.200 42.510 0.049 0.000 2.020 143 c HN 0.922 nan 8.230 nan 0.000 0.474 144 L N 3.753 125.074 121.223 0.164 0.000 2.287 144 L HA 0.726 5.086 4.340 0.034 0.000 0.287 144 L C -0.473 176.464 176.870 0.113 0.000 1.022 144 L CA -0.227 54.714 54.840 0.169 0.000 0.814 144 L CB 1.496 43.689 42.059 0.223 0.000 1.217 144 L HN 0.734 nan 8.230 nan 0.000 0.420 145 V N 6.003 125.983 119.914 0.110 0.000 2.277 145 V HA 0.441 4.581 4.120 0.034 0.000 0.269 145 V C 0.103 176.315 176.094 0.196 0.000 1.036 145 V CA -0.648 61.693 62.300 0.068 0.000 0.821 145 V CB 0.485 32.318 31.823 0.016 0.000 1.052 145 V HN 0.640 nan 8.190 nan 0.000 0.462 146 K N 2.573 123.053 120.400 0.133 0.000 2.221 146 K HA 0.614 4.954 4.320 0.034 0.000 0.258 146 K C 0.797 177.488 176.600 0.152 0.000 0.944 146 K CA -0.085 56.304 56.287 0.170 0.000 0.823 146 K CB 1.938 34.562 32.500 0.207 0.000 1.113 146 K HN 0.867 nan 8.250 nan 0.000 0.431 147 G N 2.855 111.724 108.800 0.115 0.000 2.289 147 G HA2 -0.261 3.720 3.960 0.034 0.000 0.280 147 G HA3 -0.261 3.720 3.960 0.034 0.000 0.280 147 G C -0.561 174.403 174.900 0.107 0.000 1.089 147 G CA 0.735 45.877 45.100 0.070 0.000 0.939 147 G HN 0.642 nan 8.290 nan 0.000 0.499 148 Y N -1.995 118.336 120.300 0.052 0.000 2.567 148 Y HA 0.897 5.464 4.550 0.028 0.000 0.333 148 Y C -0.449 175.611 175.900 0.267 0.000 1.106 148 Y CA -2.938 55.153 58.100 -0.014 0.000 1.157 148 Y CB 1.582 39.841 38.460 -0.335 0.000 1.277 148 Y HN 0.453 nan 8.280 nan 0.000 0.490 149 F N 2.368 122.462 119.950 0.240 0.000 2.690 149 F HA 0.514 5.061 4.527 0.034 0.000 0.311 149 F C -2.908 173.161 175.800 0.448 0.000 1.111 149 F CA -1.858 56.342 58.000 0.335 0.000 1.003 149 F CB 2.134 41.231 39.000 0.161 0.000 1.283 149 F HN 0.456 nan 8.300 nan 0.000 0.442 150 P HA 0.193 nan 4.420 nan 0.000 0.302 150 P C -0.874 176.389 177.300 -0.063 0.000 1.307 150 P CA -0.185 62.501 63.100 -0.690 0.000 0.754 150 P CB 0.846 32.191 31.700 -0.591 0.000 1.298 151 E N 0.179 120.201 120.200 -0.296 0.000 2.408 151 E HA 0.178 4.548 4.350 0.034 0.000 0.259 151 E C -1.754 174.793 176.600 -0.087 0.000 1.110 151 E CA -0.866 55.425 56.400 -0.181 0.000 0.929 151 E CB -0.435 29.031 29.700 -0.390 0.000 0.971 151 E HN 0.428 nan 8.360 nan 0.000 0.438 152 P HA 0.333 nan 4.420 nan 0.000 0.286 152 P C -0.788 176.499 177.300 -0.022 0.000 1.292 152 P CA -0.602 62.477 63.100 -0.034 0.000 0.842 152 P CB 1.177 32.846 31.700 -0.052 0.000 1.207 153 V N 0.121 119.969 119.914 -0.109 0.000 2.769 153 V HA 0.519 4.659 4.120 0.034 0.000 0.312 153 V C 0.224 176.242 176.094 -0.126 0.000 1.061 153 V CA -0.360 61.814 62.300 -0.210 0.000 0.931 153 V CB 2.054 33.546 31.823 -0.552 0.000 1.010 153 V HN 0.849 nan 8.190 nan 0.000 0.433 154 T N 1.331 115.815 114.554 -0.117 0.000 2.855 154 T HA 0.823 5.194 4.350 0.034 0.000 0.281 154 T C -0.896 173.733 174.700 -0.119 0.000 1.007 154 T CA -0.704 61.342 62.100 -0.091 0.000 1.009 154 T CB 1.700 70.526 68.868 -0.070 0.000 0.983 154 T HN 0.352 nan 8.240 nan 0.000 0.455 155 V N 3.029 122.879 119.914 -0.106 0.000 2.531 155 V HA 0.740 4.880 4.120 0.034 0.000 0.301 155 V C 0.364 176.365 176.094 -0.156 0.000 1.034 155 V CA -0.696 61.501 62.300 -0.172 0.000 0.865 155 V CB 1.702 33.432 31.823 -0.155 0.000 0.995 155 V HN 1.326 nan 8.190 nan 0.000 0.424 156 T N 0.121 114.533 114.554 -0.236 0.000 2.907 156 T HA 0.757 5.127 4.350 0.034 0.000 0.290 156 T C -1.400 173.100 174.700 -0.334 0.000 1.066 156 T CA -0.735 61.277 62.100 -0.146 0.000 1.012 156 T CB 1.972 70.806 68.868 -0.056 0.000 1.184 156 T HN 0.438 nan 8.240 nan 0.000 0.522 157 W N 0.674 121.963 121.300 -0.018 0.000 2.656 157 W HA 0.543 5.218 4.660 0.025 0.000 0.327 157 W C -0.062 176.454 176.519 -0.006 0.000 1.041 157 W CA -0.437 56.900 57.345 -0.013 0.000 1.229 157 W CB 0.939 30.386 29.460 -0.021 0.000 1.397 157 W HN 0.797 nan 8.180 nan 0.000 0.479 158 N N 1.919 120.745 118.700 0.211 0.000 2.714 158 N HA -0.241 4.519 4.740 0.034 0.000 0.252 158 N C 0.119 175.674 175.510 0.074 0.000 1.014 158 N CA 1.662 54.790 53.050 0.130 0.000 0.735 158 N CB -1.616 36.957 38.487 0.143 0.000 0.924 158 N HN 0.531 nan 8.380 nan 0.000 0.540 159 S N -2.875 112.847 115.700 0.036 0.000 3.641 159 S HA -0.140 4.350 4.470 0.034 0.000 0.346 159 S C 1.418 176.033 174.600 0.025 0.000 1.074 159 S CA 1.729 59.937 58.200 0.013 0.000 1.026 159 S CB -1.611 61.595 63.200 0.011 0.000 0.908 159 S HN 1.631 nan 8.310 nan 0.000 0.479 160 G N -0.230 108.598 108.800 0.046 0.000 2.225 160 G HA2 -0.363 3.617 3.960 0.034 0.000 0.254 160 G HA3 -0.363 3.617 3.960 0.034 0.000 0.254 160 G C 0.978 175.911 174.900 0.055 0.000 0.988 160 G CA 0.942 46.072 45.100 0.050 0.000 0.625 160 G HN 1.709 nan 8.290 nan 0.000 0.527 161 S N -0.989 114.746 115.700 0.058 0.000 2.453 161 S HA 0.346 4.836 4.470 0.034 0.000 0.231 161 S C 1.004 175.635 174.600 0.051 0.000 1.005 161 S CA 1.007 59.236 58.200 0.047 0.000 0.949 161 S CB 0.200 63.426 63.200 0.043 0.000 0.774 161 S HN 0.638 nan 8.310 nan 0.000 0.510 162 L N 3.335 124.607 121.223 0.082 0.000 2.352 162 L HA 0.457 4.817 4.340 0.034 0.000 0.272 162 L C 1.044 177.950 176.870 0.059 0.000 1.109 162 L CA -0.195 54.684 54.840 0.065 0.000 0.952 162 L CB 0.536 42.656 42.059 0.102 0.000 1.314 162 L HN 0.398 nan 8.230 nan 0.000 0.427 163 S N -0.977 114.733 115.700 0.017 0.000 2.499 163 S HA 0.242 4.732 4.470 0.034 0.000 0.225 163 S C 0.929 175.505 174.600 -0.040 0.000 1.050 163 S CA -0.222 57.983 58.200 0.007 0.000 0.928 163 S CB 0.180 63.383 63.200 0.006 0.000 0.803 163 S HN 0.426 nan 8.310 nan 0.000 0.506 164 S N 0.400 116.064 115.700 -0.060 0.000 2.672 164 S HA 0.621 5.111 4.470 0.034 0.000 0.276 164 S C 1.124 175.635 174.600 -0.148 0.000 1.207 164 S CA 0.030 58.172 58.200 -0.097 0.000 1.002 164 S CB 0.997 64.155 63.200 -0.070 0.000 0.998 164 S HN 1.049 nan 8.310 nan 0.000 0.542 165 G N -0.016 108.668 108.800 -0.194 0.000 2.179 165 G HA2 -0.221 3.759 3.960 0.034 0.000 0.260 165 G HA3 -0.221 3.759 3.960 0.034 0.000 0.260 165 G C -0.052 174.627 174.900 -0.368 0.000 0.977 165 G CA 0.109 45.064 45.100 -0.241 0.000 0.641 165 G HN 0.697 nan 8.290 nan 0.000 0.533 166 V N 0.954 120.630 119.914 -0.396 0.000 2.427 166 V HA 0.644 4.784 4.120 0.034 0.000 0.286 166 V C -0.030 175.767 176.094 -0.496 0.000 1.034 166 V CA -0.668 61.421 62.300 -0.352 0.000 0.893 166 V CB 1.419 33.169 31.823 -0.121 0.000 0.982 166 V HN 0.394 nan 8.190 nan 0.000 0.452 167 H N 1.380 120.388 119.070 -0.105 0.000 2.727 167 H HA 0.530 5.105 4.556 0.032 0.000 0.330 167 H C -0.330 174.841 175.328 -0.261 0.000 0.986 167 H CA -0.380 55.503 56.048 -0.276 0.000 1.251 167 H CB 1.612 31.100 29.762 -0.458 0.000 1.493 167 H HN 0.600 nan 8.280 nan 0.000 0.515 168 T N 4.472 118.946 114.554 -0.133 0.000 2.756 168 T HA 0.273 4.643 4.350 0.034 0.000 0.290 168 T C -0.350 174.273 174.700 -0.128 0.000 0.985 168 T CA -0.634 61.458 62.100 -0.012 0.000 0.955 168 T CB 0.063 68.974 68.868 0.071 0.000 0.930 168 T HN 0.237 nan 8.240 nan 0.000 0.451 169 F N 3.880 123.907 119.950 0.129 0.000 2.384 169 F HA 0.382 4.923 4.527 0.024 0.000 0.338 169 F C -1.696 174.163 175.800 0.097 0.000 1.103 169 F CA -2.527 55.535 58.000 0.103 0.000 1.157 169 F CB 0.051 39.106 39.000 0.092 0.000 1.167 169 F HN 0.328 nan 8.300 nan 0.000 0.529 170 P HA 0.057 nan 4.420 nan 0.000 0.264 170 P C -0.699 176.722 177.300 0.202 0.000 1.183 170 P CA -0.108 63.095 63.100 0.171 0.000 0.763 170 P CB 0.374 32.159 31.700 0.142 0.000 0.807 171 A N 3.067 125.997 122.820 0.183 0.000 2.425 171 A HA 0.362 4.702 4.320 0.034 0.000 0.242 171 A C -0.199 177.536 177.584 0.252 0.000 1.077 171 A CA -0.038 52.134 52.037 0.224 0.000 0.781 171 A CB 0.127 19.247 19.000 0.199 0.000 1.020 171 A HN 0.382 nan 8.150 nan 0.000 0.494 172 V N 2.808 122.868 119.914 0.243 0.000 2.487 172 V HA 0.303 4.443 4.120 0.034 0.000 0.298 172 V C -0.483 175.676 176.094 0.108 0.000 1.028 172 V CA -0.564 61.843 62.300 0.179 0.000 0.860 172 V CB 1.449 33.331 31.823 0.100 0.000 0.991 172 V HN 0.800 nan 8.190 nan 0.000 0.427 173 L N 4.964 126.184 121.223 -0.005 0.000 2.283 173 L HA 0.480 4.840 4.340 0.034 0.000 0.287 173 L C -0.146 176.623 176.870 -0.168 0.000 1.073 173 L CA 0.839 55.489 54.840 -0.317 0.000 0.822 173 L CB 0.572 42.344 42.059 -0.478 0.000 1.186 173 L HN 0.824 nan 8.230 nan 0.000 0.436 174 Q N 3.230 122.934 119.800 -0.161 0.000 2.305 174 Q HA 0.390 4.750 4.340 0.034 0.000 0.271 174 Q C -0.327 175.602 176.000 -0.119 0.000 1.046 174 Q CA -0.323 55.416 55.803 -0.107 0.000 0.798 174 Q CB 1.592 30.296 28.738 -0.057 0.000 1.286 174 Q HN 0.746 nan 8.270 nan 0.000 0.435 175 S N 3.308 118.942 115.700 -0.110 0.000 3.748 175 S HA -0.165 4.326 4.470 0.034 0.000 0.329 175 S C -0.352 174.154 174.600 -0.158 0.000 1.104 175 S CA 1.062 59.197 58.200 -0.108 0.000 0.954 175 S CB -1.336 61.818 63.200 -0.076 0.000 0.910 175 S HN 1.055 nan 8.310 nan 0.000 0.494 176 D N -1.100 119.173 120.400 -0.212 0.000 3.039 176 D HA -0.194 4.466 4.640 0.034 0.000 0.222 176 D C -0.249 175.826 176.300 -0.376 0.000 1.179 176 D CA 1.741 55.540 54.000 -0.335 0.000 0.880 176 D CB -0.840 39.752 40.800 -0.346 0.000 1.115 176 D HN 0.703 nan 8.370 nan 0.000 0.416 177 L N -0.281 120.788 121.223 -0.258 0.000 2.401 177 L HA 0.509 4.870 4.340 0.034 0.000 0.266 177 L C -0.200 176.510 176.870 -0.267 0.000 0.991 177 L CA -1.187 53.549 54.840 -0.175 0.000 0.818 177 L CB 1.313 43.320 42.059 -0.086 0.000 1.321 177 L HN -0.168 nan 8.230 nan 0.000 0.413 178 Y N 0.572 120.720 120.300 -0.254 0.000 2.304 178 Y HA 0.452 5.021 4.550 0.031 0.000 0.327 178 Y C 0.525 176.154 175.900 -0.451 0.000 1.209 178 Y CA 0.023 57.839 58.100 -0.472 0.000 1.299 178 Y CB 1.633 39.522 38.460 -0.951 0.000 1.249 178 Y HN 0.388 nan 8.280 nan 0.000 0.519 179 T N 4.403 118.964 114.554 0.012 0.000 2.916 179 T HA 0.591 4.961 4.350 0.034 0.000 0.298 179 T C -1.538 173.291 174.700 0.214 0.000 1.031 179 T CA -0.698 61.478 62.100 0.127 0.000 0.993 179 T CB 1.116 70.039 68.868 0.091 0.000 1.045 179 T HN 0.577 nan 8.240 nan 0.000 0.454 180 L N 2.414 123.807 121.223 0.282 0.000 2.376 180 L HA 0.919 5.279 4.340 0.034 0.000 0.258 180 L C -0.978 176.027 176.870 0.225 0.000 1.013 180 L CA -0.493 54.509 54.840 0.271 0.000 0.822 180 L CB 2.134 44.389 42.059 0.326 0.000 1.388 180 L HN 0.781 nan 8.230 nan 0.000 0.413 181 S N 1.291 117.144 115.700 0.256 0.000 2.570 181 S HA 0.790 5.280 4.470 0.034 0.000 0.286 181 S C -0.958 173.908 174.600 0.442 0.000 1.099 181 S CA -0.641 57.719 58.200 0.267 0.000 0.913 181 S CB 1.811 65.095 63.200 0.140 0.000 1.085 181 S HN 0.733 nan 8.310 nan 0.000 0.480 182 S N 0.874 116.829 115.700 0.426 0.000 2.536 182 S HA 0.799 5.290 4.470 0.034 0.000 0.287 182 S C -0.664 174.268 174.600 0.553 0.000 1.101 182 S CA -0.418 58.095 58.200 0.522 0.000 0.950 182 S CB 1.318 64.811 63.200 0.489 0.000 1.056 182 S HN 1.379 nan 8.310 nan 0.000 0.481 183 S N 2.468 118.424 115.700 0.427 0.000 2.607 183 S HA 0.884 5.374 4.470 0.034 0.000 0.303 183 S C -0.847 173.598 174.600 -0.259 0.000 1.086 183 S CA -0.717 57.570 58.200 0.145 0.000 0.995 183 S CB 1.574 64.906 63.200 0.220 0.000 1.084 183 S HN 1.008 nan 8.310 nan 0.000 0.507 184 V N 0.930 120.476 119.914 -0.613 0.000 2.971 184 V HA 0.736 4.876 4.120 0.034 0.000 0.309 184 V C -1.151 174.655 176.094 -0.479 0.000 1.130 184 V CA -0.194 61.633 62.300 -0.788 0.000 0.964 184 V CB 2.408 33.299 31.823 -1.553 0.000 1.029 184 V HN 1.146 nan 8.190 nan 0.000 0.427 185 T N 5.317 119.668 114.554 -0.338 0.000 2.792 185 T HA 0.701 5.071 4.350 0.034 0.000 0.280 185 T C -0.628 173.956 174.700 -0.193 0.000 0.990 185 T CA -0.265 61.701 62.100 -0.223 0.000 0.960 185 T CB 1.332 70.123 68.868 -0.129 0.000 0.939 185 T HN 1.129 nan 8.240 nan 0.000 0.439 186 V N 1.506 121.325 119.914 -0.159 0.000 3.040 186 V HA 0.812 4.953 4.120 0.034 0.000 0.312 186 V C -3.111 172.963 176.094 -0.032 0.000 1.115 186 V CA -3.440 58.807 62.300 -0.088 0.000 0.998 186 V CB 1.734 33.514 31.823 -0.070 0.000 1.042 186 V HN 0.476 nan 8.190 nan 0.000 0.433 187 P HA 0.165 nan 4.420 nan 0.000 0.265 187 P C 0.943 178.281 177.300 0.064 0.000 1.193 187 P CA 0.525 63.640 63.100 0.024 0.000 0.765 187 P CB 0.858 32.573 31.700 0.026 0.000 0.823 188 S N 1.195 116.936 115.700 0.068 0.000 2.447 188 S HA -0.150 4.340 4.470 0.034 0.000 0.233 188 S C 1.801 176.475 174.600 0.124 0.000 1.006 188 S CA 1.234 59.505 58.200 0.119 0.000 0.957 188 S CB -1.219 62.039 63.200 0.097 0.000 0.773 188 S HN 0.519 nan 8.310 nan 0.000 0.507 189 S N 2.255 118.003 115.700 0.079 0.000 2.423 189 S HA -0.128 4.362 4.470 0.034 0.000 0.231 189 S C 1.905 176.547 174.600 0.069 0.000 1.014 189 S CA 1.340 59.575 58.200 0.060 0.000 0.965 189 S CB -1.411 61.812 63.200 0.039 0.000 0.785 189 S HN 0.807 nan 8.310 nan 0.000 0.495 190 T N -4.097 110.518 114.554 0.101 0.000 3.100 190 T HA 0.192 4.562 4.350 0.034 0.000 0.253 190 T C -0.217 174.595 174.700 0.186 0.000 1.118 190 T CA -0.462 61.705 62.100 0.111 0.000 1.058 190 T CB -0.437 68.492 68.868 0.101 0.000 0.953 190 T HN 0.594 nan 8.240 nan 0.000 0.515 191 W N 2.406 123.709 121.300 0.005 0.000 2.957 191 W HA 0.536 5.220 4.660 0.040 0.000 0.336 191 W C -2.452 174.074 176.519 0.011 0.000 1.087 191 W CA -2.263 55.088 57.345 0.010 0.000 1.235 191 W CB 2.148 31.611 29.460 0.006 0.000 1.399 191 W HN -0.206 nan 8.180 nan 0.000 0.480 192 P HA -0.033 nan 4.420 nan 0.000 0.249 192 P C 1.245 178.310 177.300 -0.392 0.000 1.229 192 P CA 0.975 63.389 63.100 -1.143 0.000 0.788 192 P CB 0.230 31.230 31.700 -1.167 0.000 1.072 193 S N -0.225 115.357 115.700 -0.197 0.000 2.370 193 S HA -0.150 4.341 4.470 0.034 0.000 0.226 193 S C 0.805 175.388 174.600 -0.028 0.000 1.033 193 S CA 0.801 58.947 58.200 -0.089 0.000 1.011 193 S CB -0.829 62.343 63.200 -0.047 0.000 0.852 193 S HN 0.297 nan 8.310 nan 0.000 0.457 194 E N 2.000 122.217 120.200 0.029 0.000 2.191 194 E HA 0.391 4.761 4.350 0.034 0.000 0.278 194 E C -0.461 176.229 176.600 0.149 0.000 0.972 194 E CA -0.475 55.972 56.400 0.079 0.000 0.804 194 E CB 1.493 31.248 29.700 0.092 0.000 1.110 194 E HN 0.462 nan 8.360 nan 0.000 0.394 195 T N -0.907 113.727 114.554 0.135 0.000 2.884 195 T HA 0.304 4.675 4.350 0.034 0.000 0.298 195 T C 0.050 174.891 174.700 0.234 0.000 0.998 195 T CA -0.745 61.466 62.100 0.185 0.000 1.124 195 T CB 0.594 69.537 68.868 0.125 0.000 0.931 195 T HN 0.096 nan 8.240 nan 0.000 0.531 196 V N 3.715 123.820 119.914 0.318 0.000 2.448 196 V HA 0.564 4.704 4.120 0.034 0.000 0.295 196 V C 0.135 176.418 176.094 0.316 0.000 1.025 196 V CA -0.683 61.793 62.300 0.292 0.000 0.859 196 V CB 1.911 33.859 31.823 0.209 0.000 0.988 196 V HN 1.160 nan 8.190 nan 0.000 0.431 197 T N 3.531 118.268 114.554 0.305 0.000 2.879 197 T HA 0.346 4.716 4.350 0.034 0.000 0.290 197 T C -0.363 174.350 174.700 0.021 0.000 0.993 197 T CA -0.392 61.808 62.100 0.167 0.000 0.975 197 T CB 1.196 70.117 68.868 0.088 0.000 0.981 197 T HN 0.962 nan 8.240 nan 0.000 0.439 198 c N 4.449 122.862 118.600 -0.311 0.000 2.330 198 c HA 0.670 5.260 4.570 0.034 0.000 0.344 198 c C -0.185 173.623 174.090 -0.469 0.000 1.273 198 c CA -0.986 54.809 56.329 -0.890 0.000 1.879 198 c CB -0.440 41.106 42.510 -1.607 0.000 2.376 198 c HN 0.784 nan 8.230 nan 0.000 0.534 199 N N 3.806 122.246 118.700 -0.434 0.000 2.444 199 N HA 0.492 5.253 4.740 0.034 0.000 0.262 199 N C -1.157 174.200 175.510 -0.254 0.000 0.974 199 N CA -0.264 52.634 53.050 -0.253 0.000 0.933 199 N CB 1.997 40.384 38.487 -0.166 0.000 1.137 199 N HN 0.645 nan 8.380 nan 0.000 0.498 200 V N 1.064 120.855 119.914 -0.204 0.000 2.448 200 V HA 0.687 4.827 4.120 0.034 0.000 0.295 200 V C -0.166 175.846 176.094 -0.138 0.000 1.025 200 V CA -0.852 61.334 62.300 -0.190 0.000 0.859 200 V CB 1.423 33.124 31.823 -0.202 0.000 0.988 200 V HN 0.772 nan 8.190 nan 0.000 0.431 201 A N 3.109 125.854 122.820 -0.124 0.000 2.331 201 A HA 0.758 5.099 4.320 0.034 0.000 0.320 201 A C -0.915 176.629 177.584 -0.065 0.000 1.138 201 A CA -0.466 51.520 52.037 -0.085 0.000 0.790 201 A CB 0.716 19.668 19.000 -0.079 0.000 1.206 201 A HN 1.042 nan 8.150 nan 0.000 0.470 202 H N 3.806 122.781 119.070 -0.158 0.000 2.675 202 H HA 0.443 5.019 4.556 0.032 0.000 0.258 202 H C -2.478 172.794 175.328 -0.093 0.000 1.271 202 H CA -1.855 54.094 56.048 -0.165 0.000 1.462 202 H CB 1.334 30.979 29.762 -0.196 0.000 1.467 202 H HN 0.330 nan 8.280 nan 0.000 0.501 203 P HA -0.206 nan 4.420 nan 0.000 0.216 203 P C 1.387 178.511 177.300 -0.293 0.000 1.153 203 P CA 2.133 65.103 63.100 -0.218 0.000 0.858 203 P CB 0.176 31.779 31.700 -0.162 0.000 0.789 204 A N -0.013 122.503 122.820 -0.507 0.000 1.948 204 A HA -0.194 4.146 4.320 0.034 0.000 0.220 204 A C 2.106 179.544 177.584 -0.244 0.000 1.177 204 A CA 2.409 54.216 52.037 -0.383 0.000 0.636 204 A CB -1.422 17.334 19.000 -0.407 0.000 0.815 204 A HN 0.377 nan 8.150 nan 0.000 0.449 205 S N -1.830 113.707 115.700 -0.272 0.000 2.572 205 S HA 0.308 4.798 4.470 0.034 0.000 0.228 205 S C 0.428 175.031 174.600 0.005 0.000 0.963 205 S CA 0.622 58.834 58.200 0.020 0.000 0.939 205 S CB -0.419 62.942 63.200 0.268 0.000 0.804 205 S HN 0.739 nan 8.310 nan 0.000 0.480 206 S N 1.208 116.871 115.700 -0.060 0.000 3.550 206 S HA -0.132 4.358 4.470 0.034 0.000 0.372 206 S C 0.013 174.608 174.600 -0.009 0.000 0.966 206 S CA 0.909 59.086 58.200 -0.039 0.000 1.229 206 S CB -2.154 61.031 63.200 -0.026 0.000 0.917 206 S HN 0.755 nan 8.310 nan 0.000 0.496 207 T N 1.743 116.302 114.554 0.007 0.000 2.794 207 T HA 0.583 4.953 4.350 0.034 0.000 0.280 207 T C -0.015 174.677 174.700 -0.013 0.000 0.987 207 T CA -0.589 61.523 62.100 0.020 0.000 0.993 207 T CB 1.447 70.359 68.868 0.074 0.000 0.939 207 T HN 0.312 nan 8.240 nan 0.000 0.449 208 K N 3.157 123.540 120.400 -0.027 0.000 2.668 208 K HA 0.550 4.890 4.320 0.034 0.000 0.246 208 K C -1.202 175.368 176.600 -0.049 0.000 0.976 208 K CA -0.687 55.574 56.287 -0.044 0.000 0.902 208 K CB 0.706 33.182 32.500 -0.039 0.000 1.172 208 K HN 0.466 nan 8.250 nan 0.000 0.452 209 V N -0.239 119.633 119.914 -0.069 0.000 2.735 209 V HA 0.722 4.862 4.120 0.034 0.000 0.310 209 V C -1.264 174.776 176.094 -0.090 0.000 1.061 209 V CA -0.667 61.591 62.300 -0.071 0.000 0.913 209 V CB 2.157 33.934 31.823 -0.076 0.000 1.005 209 V HN 0.623 nan 8.190 nan 0.000 0.428 210 D N 2.939 123.298 120.400 -0.069 0.000 2.425 210 D HA 0.488 5.149 4.640 0.034 0.000 0.240 210 D C -0.812 175.457 176.300 -0.051 0.000 1.080 210 D CA -0.262 53.696 54.000 -0.071 0.000 0.836 210 D CB 2.291 43.066 40.800 -0.041 0.000 1.125 210 D HN 0.697 nan 8.370 nan 0.000 0.525 211 K N 2.557 122.915 120.400 -0.069 0.000 2.425 211 K HA 0.175 4.515 4.320 0.034 0.000 0.259 211 K C -0.413 176.204 176.600 0.030 0.000 0.978 211 K CA -0.761 55.513 56.287 -0.022 0.000 0.883 211 K CB 0.612 33.089 32.500 -0.038 0.000 1.110 211 K HN -0.015 nan 8.250 nan 0.000 0.436 212 K N 4.713 125.157 120.400 0.073 0.000 2.350 212 K HA 0.156 4.496 4.320 0.034 0.000 0.279 212 K C 0.137 176.850 176.600 0.188 0.000 1.027 212 K CA -0.434 55.934 56.287 0.135 0.000 0.969 212 K CB 0.480 33.053 32.500 0.121 0.000 0.954 212 K HN 0.496 nan 8.250 nan 0.000 0.474 213 I N 4.051 124.786 120.570 0.274 0.000 2.308 213 I HA 0.036 4.226 4.170 0.034 0.000 0.293 213 I C 0.469 176.866 176.117 0.467 0.000 1.078 213 I CA -0.697 60.800 61.300 0.329 0.000 1.292 213 I CB 0.195 38.356 38.000 0.269 0.000 1.423 213 I HN 0.274 nan 8.210 nan 0.000 0.493 214 V N 6.030 126.152 119.914 0.345 0.000 2.532 214 V HA 0.662 4.802 4.120 0.034 0.000 0.295 214 V C -2.410 173.875 176.094 0.318 0.000 1.041 214 V CA -2.138 60.326 62.300 0.273 0.000 0.926 214 V CB 1.103 33.010 31.823 0.140 0.000 0.992 214 V HN 0.462 nan 8.190 nan 0.000 0.457 215 P HA 0.295 nan 4.420 nan 0.000 0.269 215 P C -0.054 177.312 177.300 0.111 0.000 1.215 215 P CA -0.164 63.008 63.100 0.120 0.000 0.780 215 P CB 0.421 32.012 31.700 -0.181 0.000 0.898 216 R N 0.000 120.577 120.500 0.129 0.000 2.786 216 R HA 0.000 4.360 4.340 0.034 0.000 0.208 216 R CA 0.000 56.151 56.100 0.084 0.000 0.921 216 R CB 0.000 30.351 30.300 0.085 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535