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 2yze_1_H DATA FIRST_RESID 11 DATA SEQUENCE TKVVLGQNQY GKAEVRLVKV TRNTARHEIQ DLNVTSQLRG DFEAAHTAGD DATA SEQUENCE NAHVVATDTQ KNTVYAFARD GFATTEEFLL RLGKHFTEGF DWVTGGRWAA DATA SEQUENCE QQFFWDRIND HDHAFSRNKS EVRTAVLEIS GSEQAIVAGI EGLTVLKSTG DATA SEQUENCE SEFHGFPRDK YTTLQETTDR ILATDVSARW RYNTVEVDFD AVYASVRGLL DATA SEQUENCE LKAFAETHSL ALQQTMYEMG RAVIETHPEI DEIKMSLPNK HHFLVDLQPF DATA SEQUENCE GQDNPNEVFY AADRPYGLIE ATIQREGSRA DHPIWSN 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 11 T HA 0.000 nan 4.350 nan 0.000 0.228 11 T C 0.000 174.698 174.700 -0.003 0.000 1.109 11 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 11 T CB 0.000 68.867 68.868 -0.003 0.000 0.612 12 K N 0.909 121.307 120.400 -0.003 0.000 2.144 12 K HA 0.780 5.100 4.320 0.000 0.000 0.270 12 K C -0.089 176.508 176.600 -0.004 0.000 1.005 12 K CA -0.388 55.897 56.287 -0.004 0.000 0.932 12 K CB 1.002 33.500 32.500 -0.004 0.000 1.021 12 K HN 1.022 nan 8.250 nan 0.000 0.462 13 V N 2.194 122.106 119.914 -0.004 0.000 2.472 13 V HA 0.550 4.670 4.120 0.000 0.000 0.290 13 V C -0.332 175.757 176.094 -0.008 0.000 1.037 13 V CA -0.737 61.560 62.300 -0.006 0.000 0.908 13 V CB 1.557 33.378 31.823 -0.004 0.000 0.985 13 V HN 0.636 nan 8.190 nan 0.000 0.454 14 V N 5.221 125.128 119.914 -0.012 0.000 2.735 14 V HA 0.437 4.557 4.120 0.000 0.000 0.310 14 V C -0.277 175.799 176.094 -0.029 0.000 1.061 14 V CA -0.736 61.554 62.300 -0.017 0.000 0.913 14 V CB 2.234 34.048 31.823 -0.015 0.000 1.005 14 V HN 0.693 nan 8.190 nan 0.000 0.428 15 L N 3.438 124.635 121.223 -0.042 0.000 2.313 15 L HA 0.597 4.937 4.340 0.000 0.000 0.282 15 L C 0.861 177.687 176.870 -0.073 0.000 1.092 15 L CA 0.350 55.141 54.840 -0.082 0.000 0.831 15 L CB 0.805 42.789 42.059 -0.125 0.000 1.159 15 L HN 0.881 nan 8.230 nan 0.000 0.442 16 G N 3.688 112.445 108.800 -0.072 0.000 2.773 16 G HA2 0.226 4.186 3.960 0.000 0.000 0.186 16 G HA3 0.226 4.186 3.960 0.000 0.000 0.186 16 G C -0.634 174.234 174.900 -0.053 0.000 1.411 16 G CA -0.530 44.541 45.100 -0.049 0.000 1.054 16 G HN 0.641 nan 8.290 nan 0.000 0.579 17 Q N 0.280 120.061 119.800 -0.030 0.000 2.349 17 Q HA 0.276 4.616 4.340 0.000 0.000 0.287 17 Q C -0.411 175.575 176.000 -0.022 0.000 1.044 17 Q CA 0.688 56.481 55.803 -0.017 0.000 0.918 17 Q CB 0.438 29.171 28.738 -0.009 0.000 1.242 17 Q HN 0.658 nan 8.270 nan 0.000 0.405 18 N N 0.122 118.827 118.700 0.009 0.000 2.710 18 N HA 0.406 5.146 4.740 0.000 0.000 0.257 18 N C -1.890 173.681 175.510 0.102 0.000 1.327 18 N CA -0.937 52.133 53.050 0.033 0.000 0.861 18 N CB 1.480 39.943 38.487 -0.041 0.000 1.532 18 N HN 0.572 nan 8.380 nan 0.000 0.499 19 Q N -0.930 118.927 119.800 0.094 0.000 2.578 19 Q HA 0.527 4.867 4.340 0.000 0.000 0.284 19 Q C -1.909 174.121 176.000 0.051 0.000 0.960 19 Q CA -1.109 54.727 55.803 0.055 0.000 0.809 19 Q CB 1.862 30.560 28.738 -0.067 0.000 1.462 19 Q HN 0.823 nan 8.270 nan 0.000 0.392 20 Y N -1.394 118.761 120.300 -0.243 0.000 2.624 20 Y HA 0.887 5.437 4.550 0.000 0.000 0.334 20 Y C -0.730 174.988 175.900 -0.303 0.000 1.155 20 Y CA -0.005 57.938 58.100 -0.263 0.000 1.046 20 Y CB 1.420 39.696 38.460 -0.307 0.000 1.316 20 Y HN 1.133 nan 8.280 nan 0.000 0.457 21 G N 1.671 110.162 108.800 -0.515 0.000 2.335 21 G HA2 0.393 4.353 3.960 0.000 0.000 0.291 21 G HA3 0.393 4.353 3.960 0.000 0.000 0.291 21 G C -2.213 172.525 174.900 -0.270 0.000 1.261 21 G CA -1.197 43.559 45.100 -0.574 0.000 0.871 21 G HN 0.632 nan 8.290 nan 0.000 0.491 22 K N 0.241 120.496 120.400 -0.241 0.000 2.213 22 K HA 0.790 5.110 4.320 0.000 0.000 0.270 22 K C 0.011 176.535 176.600 -0.125 0.000 1.002 22 K CA 0.189 56.395 56.287 -0.135 0.000 0.868 22 K CB 1.276 33.718 32.500 -0.095 0.000 1.093 22 K HN 1.014 nan 8.250 nan 0.000 0.454 23 A N 3.507 126.275 122.820 -0.087 0.000 2.325 23 A HA 0.445 4.765 4.320 0.000 0.000 0.333 23 A C -0.853 176.709 177.584 -0.036 0.000 1.155 23 A CA -0.420 51.573 52.037 -0.073 0.000 0.814 23 A CB 0.209 19.169 19.000 -0.068 0.000 1.206 23 A HN 0.934 nan 8.150 nan 0.000 0.482 24 E N -0.103 120.081 120.200 -0.027 0.000 2.230 24 E HA -0.129 4.221 4.350 0.000 0.000 0.206 24 E C -0.825 175.788 176.600 0.023 0.000 1.309 24 E CA 0.399 56.803 56.400 0.007 0.000 0.697 24 E CB -1.541 28.171 29.700 0.020 0.000 1.146 24 E HN 0.388 nan 8.360 nan 0.000 0.363 25 V N 2.254 122.168 119.914 0.000 0.000 2.372 25 V HA 0.097 4.217 4.120 0.000 0.000 0.261 25 V C 0.889 177.002 176.094 0.031 0.000 1.055 25 V CA -0.156 62.145 62.300 0.001 0.000 0.930 25 V CB 0.834 32.590 31.823 -0.113 0.000 1.031 25 V HN 0.204 nan 8.190 nan 0.000 0.479 26 R N 4.538 125.108 120.500 0.116 0.000 2.242 26 R HA 0.357 4.697 4.340 0.000 0.000 0.334 26 R C -0.601 175.822 176.300 0.204 0.000 1.071 26 R CA -0.413 55.778 56.100 0.153 0.000 0.922 26 R CB 0.856 31.245 30.300 0.149 0.000 1.023 26 R HN 0.552 nan 8.270 nan 0.000 0.458 27 L N 3.111 124.422 121.223 0.146 0.000 2.341 27 L HA 0.473 4.813 4.340 0.000 0.000 0.278 27 L C -1.022 175.928 176.870 0.133 0.000 1.005 27 L CA -0.615 54.328 54.840 0.173 0.000 0.818 27 L CB 2.153 44.218 42.059 0.011 0.000 1.259 27 L HN 0.226 nan 8.230 nan 0.000 0.418 28 V N 4.540 124.529 119.914 0.124 0.000 2.443 28 V HA 0.509 4.629 4.120 0.000 0.000 0.293 28 V C -0.578 175.517 176.094 0.001 0.000 1.021 28 V CA -0.654 61.666 62.300 0.034 0.000 0.848 28 V CB 1.489 33.303 31.823 -0.015 0.000 0.998 28 V HN 0.766 nan 8.190 nan 0.000 0.424 29 K N 4.819 125.194 120.400 -0.041 0.000 2.293 29 K HA 0.627 4.947 4.320 0.000 0.000 0.267 29 K C -1.151 175.340 176.600 -0.181 0.000 1.010 29 K CA -0.299 55.938 56.287 -0.082 0.000 0.875 29 K CB 1.563 34.013 32.500 -0.083 0.000 1.106 29 K HN 0.388 nan 8.250 nan 0.000 0.450 30 V N 4.196 124.007 119.914 -0.171 0.000 2.427 30 V HA 0.367 4.487 4.120 0.000 0.000 0.286 30 V C -0.248 175.716 176.094 -0.218 0.000 1.034 30 V CA -0.682 61.491 62.300 -0.212 0.000 0.893 30 V CB 1.668 33.375 31.823 -0.195 0.000 0.982 30 V HN 0.845 nan 8.190 nan 0.000 0.452 31 T N 5.924 120.347 114.554 -0.218 0.000 2.743 31 T HA 0.450 4.800 4.350 0.000 0.000 0.292 31 T C 0.289 174.850 174.700 -0.232 0.000 0.972 31 T CA -0.519 61.466 62.100 -0.192 0.000 0.967 31 T CB 0.258 69.035 68.868 -0.153 0.000 0.926 31 T HN 0.818 nan 8.240 nan 0.000 0.459 32 R N 2.249 122.590 120.500 -0.265 0.000 2.701 32 R HA 0.360 4.701 4.340 0.000 0.000 0.281 32 R C 0.164 176.387 176.300 -0.128 0.000 1.367 32 R CA -0.546 55.350 56.100 -0.339 0.000 1.510 32 R CB -0.647 29.226 30.300 -0.711 0.000 1.306 32 R HN 0.404 nan 8.270 nan 0.000 0.682 33 N N 0.517 119.178 118.700 -0.064 0.000 2.135 33 N HA -0.117 4.624 4.740 0.000 0.000 0.186 33 N C 0.582 176.097 175.510 0.008 0.000 1.027 33 N CA 1.579 54.612 53.050 -0.029 0.000 0.849 33 N CB 0.185 38.658 38.487 -0.023 0.000 1.002 33 N HN 0.563 nan 8.380 nan 0.000 0.425 34 T N -2.795 111.783 114.554 0.040 0.000 2.870 34 T HA 0.620 4.970 4.350 0.000 0.000 0.277 34 T C 1.041 175.834 174.700 0.155 0.000 1.000 34 T CA -0.574 61.570 62.100 0.073 0.000 0.982 34 T CB 1.487 70.391 68.868 0.061 0.000 1.249 34 T HN 0.010 nan 8.240 nan 0.000 0.589 35 A N -0.180 122.725 122.820 0.141 0.000 2.119 35 A HA 0.175 4.495 4.320 0.000 0.000 0.217 35 A C 1.597 179.303 177.584 0.204 0.000 1.153 35 A CA 0.567 52.707 52.037 0.170 0.000 0.692 35 A CB -0.653 18.395 19.000 0.080 0.000 0.799 35 A HN 0.628 nan 8.150 nan 0.000 0.458 36 R N 1.575 122.187 120.500 0.187 0.000 2.608 36 R HA 0.182 4.522 4.340 0.000 0.000 0.277 36 R C -0.574 175.907 176.300 0.301 0.000 1.341 36 R CA -0.105 56.101 56.100 0.177 0.000 1.199 36 R CB -1.242 29.122 30.300 0.106 0.000 1.156 36 R HN 0.636 nan 8.270 nan 0.000 0.558 37 H N 1.776 120.959 119.070 0.187 0.000 2.707 37 H HA 0.133 4.689 4.556 0.000 0.000 0.359 37 H C -0.102 175.374 175.328 0.247 0.000 1.113 37 H CA -0.253 55.922 56.048 0.212 0.000 1.422 37 H CB 1.053 30.999 29.762 0.307 0.000 1.443 37 H HN 0.410 nan 8.280 nan 0.000 0.591 38 E N 2.157 122.458 120.200 0.168 0.000 2.288 38 E HA 0.352 4.702 4.350 0.000 0.000 0.268 38 E C -0.538 175.944 176.600 -0.197 0.000 0.885 38 E CA -0.790 55.625 56.400 0.025 0.000 0.767 38 E CB 2.682 32.369 29.700 -0.021 0.000 1.220 38 E HN 0.341 nan 8.360 nan 0.000 0.427 39 I N 1.666 122.030 120.570 -0.344 0.000 2.465 39 I HA 0.303 4.473 4.170 0.000 0.000 0.291 39 I C -0.271 175.683 176.117 -0.273 0.000 1.014 39 I CA -0.579 60.437 61.300 -0.474 0.000 1.093 39 I CB 1.652 39.081 38.000 -0.951 0.000 1.267 39 I HN 0.349 nan 8.210 nan 0.000 0.431 40 Q N 3.673 123.334 119.800 -0.231 0.000 2.309 40 Q HA 0.353 4.693 4.340 0.000 0.000 0.270 40 Q C -1.328 174.649 176.000 -0.037 0.000 1.023 40 Q CA -0.629 55.099 55.803 -0.125 0.000 0.758 40 Q CB 2.720 31.321 28.738 -0.229 0.000 1.247 40 Q HN 0.397 nan 8.270 nan 0.000 0.455 41 D N 3.769 124.204 120.400 0.058 0.000 2.425 41 D HA 0.498 5.138 4.640 0.000 0.000 0.240 41 D C -1.318 175.053 176.300 0.118 0.000 1.080 41 D CA -0.233 53.876 54.000 0.181 0.000 0.836 41 D CB 0.841 41.930 40.800 0.482 0.000 1.125 41 D HN 0.449 nan 8.370 nan 0.000 0.525 42 L N 2.846 124.124 121.223 0.093 0.000 2.350 42 L HA 0.525 4.865 4.340 0.000 0.000 0.260 42 L C 0.021 176.930 176.870 0.064 0.000 1.015 42 L CA -0.994 53.824 54.840 -0.036 0.000 0.821 42 L CB 2.403 44.407 42.059 -0.091 0.000 1.370 42 L HN 0.295 nan 8.230 nan 0.000 0.416 43 N N 0.833 119.520 118.700 -0.022 0.000 2.573 43 N HA 0.470 5.210 4.740 0.000 0.000 0.262 43 N C -1.584 173.911 175.510 -0.024 0.000 1.029 43 N CA -0.333 52.756 53.050 0.065 0.000 0.882 43 N CB 1.540 40.126 38.487 0.164 0.000 1.204 43 N HN 0.254 nan 8.380 nan 0.000 0.519 44 V N 2.062 121.966 119.914 -0.017 0.000 2.532 44 V HA 0.492 4.612 4.120 0.000 0.000 0.295 44 V C 0.297 176.367 176.094 -0.040 0.000 1.041 44 V CA -0.293 61.991 62.300 -0.026 0.000 0.926 44 V CB 1.657 33.481 31.823 0.001 0.000 0.992 44 V HN 0.519 nan 8.190 nan 0.000 0.457 45 T N 2.806 117.330 114.554 -0.051 0.000 2.848 45 T HA 0.472 4.823 4.350 0.000 0.000 0.285 45 T C -0.527 174.096 174.700 -0.128 0.000 0.995 45 T CA -0.400 61.643 62.100 -0.095 0.000 0.970 45 T CB 1.562 70.362 68.868 -0.113 0.000 0.976 45 T HN 0.717 nan 8.240 nan 0.000 0.441 46 S N 3.187 118.769 115.700 -0.196 0.000 2.519 46 S HA 0.578 5.049 4.470 0.000 0.000 0.309 46 S C -1.274 172.988 174.600 -0.564 0.000 1.100 46 S CA -0.611 57.390 58.200 -0.331 0.000 1.059 46 S CB 0.766 63.913 63.200 -0.089 0.000 1.008 46 S HN 0.666 nan 8.310 nan 0.000 0.478 47 Q N 3.580 122.865 119.800 -0.859 0.000 2.305 47 Q HA 0.512 4.852 4.340 0.000 0.000 0.271 47 Q C -1.265 174.238 176.000 -0.828 0.000 1.046 47 Q CA -0.663 54.690 55.803 -0.750 0.000 0.798 47 Q CB 2.249 30.671 28.738 -0.528 0.000 1.286 47 Q HN 0.628 nan 8.270 nan 0.000 0.435 48 L N 1.857 122.666 121.223 -0.690 0.000 2.344 48 L HA 0.657 4.997 4.340 0.000 0.000 0.272 48 L C -0.153 176.737 176.870 0.033 0.000 1.035 48 L CA -0.753 53.890 54.840 -0.329 0.000 0.807 48 L CB 1.259 43.175 42.059 -0.239 0.000 1.237 48 L HN 0.421 nan 8.230 nan 0.000 0.442 49 R N 0.529 121.159 120.500 0.217 0.000 2.744 49 R HA 0.832 5.172 4.340 0.000 0.000 0.279 49 R C -0.296 176.167 176.300 0.271 0.000 0.977 49 R CA -0.478 55.813 56.100 0.317 0.000 0.906 49 R CB 2.297 32.652 30.300 0.093 0.000 1.197 49 R HN 0.874 nan 8.270 nan 0.000 0.463 50 G N 0.864 109.717 108.800 0.087 0.000 2.441 50 G HA2 -0.071 3.889 3.960 0.000 0.000 0.222 50 G HA3 -0.071 3.889 3.960 0.000 0.000 0.222 50 G C -1.788 172.825 174.900 -0.479 0.000 1.254 50 G CA -0.735 44.218 45.100 -0.246 0.000 0.959 50 G HN 0.519 nan 8.290 nan 0.000 0.474 51 D N 0.323 120.382 120.400 -0.568 0.000 2.411 51 D HA 0.586 5.226 4.640 0.000 0.000 0.225 51 D C -0.180 175.821 176.300 -0.499 0.000 1.156 51 D CA -0.385 53.395 54.000 -0.368 0.000 0.874 51 D CB -0.249 40.463 40.800 -0.148 0.000 1.034 51 D HN 0.239 nan 8.370 nan 0.000 0.502 52 F N 2.059 122.104 119.950 0.158 0.000 2.791 52 F HA 0.185 4.712 4.527 0.000 0.000 0.316 52 F C 1.717 177.627 175.800 0.184 0.000 1.134 52 F CA -0.613 57.485 58.000 0.164 0.000 1.222 52 F CB 0.570 39.685 39.000 0.193 0.000 1.034 52 F HN 0.270 nan 8.300 nan 0.000 0.516 53 E N 2.010 122.327 120.200 0.195 0.000 2.049 53 E HA -0.235 4.115 4.350 0.000 0.000 0.198 53 E C 2.317 178.990 176.600 0.123 0.000 1.007 53 E CA 2.040 58.515 56.400 0.124 0.000 0.809 53 E CB -0.142 29.589 29.700 0.051 0.000 0.749 53 E HN 0.322 nan 8.360 nan 0.000 0.450 54 A N 0.777 123.632 122.820 0.059 0.000 1.908 54 A HA -0.113 4.207 4.320 0.000 0.000 0.218 54 A C 2.472 180.042 177.584 -0.022 0.000 1.181 54 A CA 2.376 54.404 52.037 -0.015 0.000 0.627 54 A CB -1.165 17.770 19.000 -0.110 0.000 0.818 54 A HN 0.432 nan 8.150 nan 0.000 0.445 55 A N -0.751 122.067 122.820 -0.003 0.000 1.908 55 A HA -0.197 4.123 4.320 0.000 0.000 0.218 55 A C 1.972 179.458 177.584 -0.163 0.000 1.181 55 A CA 2.113 54.079 52.037 -0.118 0.000 0.627 55 A CB -0.825 18.072 19.000 -0.172 0.000 0.818 55 A HN 0.695 nan 8.150 nan 0.000 0.445 56 H N -0.652 118.390 119.070 -0.046 0.000 2.343 56 H HA -0.018 4.538 4.556 0.000 0.000 0.303 56 H C 2.556 177.861 175.328 -0.039 0.000 1.068 56 H CA 2.011 58.033 56.048 -0.043 0.000 1.359 56 H CB -0.276 29.476 29.762 -0.017 0.000 1.402 56 H HN 0.642 nan 8.280 nan 0.000 0.515 57 T N -2.849 111.762 114.554 0.096 0.000 3.067 57 T HA 0.257 4.607 4.350 0.000 0.000 0.261 57 T C 1.706 176.404 174.700 -0.003 0.000 1.110 57 T CA 0.688 62.810 62.100 0.036 0.000 1.113 57 T CB 0.186 69.070 68.868 0.027 0.000 0.917 57 T HN 0.325 nan 8.240 nan 0.000 0.499 58 A N -0.074 122.732 122.820 -0.024 0.000 2.474 58 A HA 0.703 5.023 4.320 0.000 0.000 0.221 58 A C 1.704 179.248 177.584 -0.066 0.000 1.298 58 A CA 0.434 52.445 52.037 -0.044 0.000 1.008 58 A CB -0.143 18.827 19.000 -0.050 0.000 1.217 58 A HN 1.275 nan 8.150 nan 0.000 0.553 59 G N 0.582 109.331 108.800 -0.086 0.000 2.147 59 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 59 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 59 G C -0.209 174.618 174.900 -0.121 0.000 1.005 59 G CA 0.406 45.438 45.100 -0.113 0.000 0.713 59 G HN 0.690 nan 8.290 nan 0.000 0.515 60 D N 0.264 120.588 120.400 -0.127 0.000 2.339 60 D HA 0.309 4.949 4.640 0.000 0.000 0.241 60 D C 1.079 177.267 176.300 -0.186 0.000 1.183 60 D CA -0.682 53.228 54.000 -0.150 0.000 0.859 60 D CB 0.132 40.835 40.800 -0.162 0.000 1.067 60 D HN 0.111 nan 8.370 nan 0.000 0.484 61 N N 3.184 121.781 118.700 -0.172 0.000 2.313 61 N HA 0.061 4.801 4.740 0.000 0.000 0.207 61 N C 1.232 176.633 175.510 -0.182 0.000 1.141 61 N CA 0.053 52.998 53.050 -0.175 0.000 0.830 61 N CB 0.705 39.109 38.487 -0.140 0.000 1.008 61 N HN 0.494 nan 8.380 nan 0.000 0.481 62 A N 0.567 123.229 122.820 -0.263 0.000 1.940 62 A HA -0.190 4.130 4.320 0.000 0.000 0.219 62 A C 1.428 178.781 177.584 -0.386 0.000 1.176 62 A CA 1.364 53.219 52.037 -0.303 0.000 0.631 62 A CB -0.427 18.329 19.000 -0.406 0.000 0.814 62 A HN 0.285 nan 8.150 nan 0.000 0.446 63 H N -1.397 117.344 119.070 -0.548 0.000 2.539 63 H HA 0.232 4.788 4.556 0.000 0.000 0.269 63 H C 0.055 175.320 175.328 -0.105 0.000 0.980 63 H CA -0.104 55.378 56.048 -0.943 0.000 1.152 63 H CB -0.262 28.928 29.762 -0.953 0.000 1.407 63 H HN 0.176 nan 8.280 nan 0.000 0.564 64 V N 2.847 122.774 119.914 0.022 0.000 2.326 64 V HA 0.018 4.138 4.120 0.000 0.000 0.249 64 V C 0.462 176.622 176.094 0.109 0.000 1.114 64 V CA -0.382 61.907 62.300 -0.018 0.000 1.028 64 V CB 0.151 31.814 31.823 -0.266 0.000 1.170 64 V HN -0.042 nan 8.190 nan 0.000 0.494 65 V N 5.282 125.339 119.914 0.238 0.000 2.434 65 V HA 0.183 4.303 4.120 0.000 0.000 0.281 65 V C 1.228 177.400 176.094 0.130 0.000 1.005 65 V CA 0.008 62.365 62.300 0.095 0.000 1.089 65 V CB 0.345 32.067 31.823 -0.168 0.000 0.978 65 V HN 0.933 nan 8.190 nan 0.000 0.474 66 A N 4.675 127.553 122.820 0.097 0.000 2.587 66 A HA 0.154 4.474 4.320 0.000 0.000 0.235 66 A C 1.731 179.349 177.584 0.057 0.000 1.044 66 A CA 0.589 52.673 52.037 0.079 0.000 0.754 66 A CB 0.019 19.055 19.000 0.059 0.000 0.968 66 A HN 1.162 nan 8.150 nan 0.000 0.509 67 T N -0.363 114.223 114.554 0.053 0.000 2.881 67 T HA -0.190 4.160 4.350 0.000 0.000 0.270 67 T C 1.230 175.924 174.700 -0.010 0.000 1.068 67 T CA 1.900 63.984 62.100 -0.025 0.000 1.131 67 T CB -0.404 68.453 68.868 -0.019 0.000 0.871 67 T HN 0.743 nan 8.240 nan 0.000 0.479 68 D N 1.013 121.427 120.400 0.024 0.000 2.144 68 D HA -0.083 4.558 4.640 0.000 0.000 0.200 68 D C 2.140 178.478 176.300 0.063 0.000 0.978 68 D CA 1.384 55.410 54.000 0.042 0.000 0.833 68 D CB -0.357 40.469 40.800 0.044 0.000 0.961 68 D HN 0.368 nan 8.370 nan 0.000 0.470 69 T N -0.281 114.317 114.554 0.074 0.000 2.821 69 T HA -0.130 4.220 4.350 0.000 0.000 0.267 69 T C 1.827 176.612 174.700 0.141 0.000 1.046 69 T CA 0.942 63.112 62.100 0.117 0.000 1.139 69 T CB -0.164 68.794 68.868 0.151 0.000 0.871 69 T HN 0.278 nan 8.240 nan 0.000 0.454 70 Q N 0.555 120.401 119.800 0.078 0.000 2.119 70 Q HA -0.077 4.263 4.340 0.000 0.000 0.201 70 Q C 2.399 178.431 176.000 0.054 0.000 0.972 70 Q CA 1.088 56.932 55.803 0.069 0.000 0.847 70 Q CB -0.126 28.471 28.738 -0.236 0.000 0.903 70 Q HN 0.427 nan 8.270 nan 0.000 0.433 71 K N 0.748 121.162 120.400 0.023 0.000 2.026 71 K HA -0.163 4.157 4.320 0.000 0.000 0.208 71 K C 1.602 178.253 176.600 0.085 0.000 1.048 71 K CA 1.318 57.619 56.287 0.024 0.000 0.929 71 K CB 0.065 32.616 32.500 0.084 0.000 0.713 71 K HN 0.130 nan 8.250 nan 0.000 0.439 72 N N 0.430 119.207 118.700 0.129 0.000 2.149 72 N HA -0.121 4.619 4.740 0.000 0.000 0.188 72 N C 1.670 177.216 175.510 0.060 0.000 1.019 72 N CA 1.790 54.934 53.050 0.156 0.000 0.857 72 N CB -0.714 37.840 38.487 0.111 0.000 0.997 72 N HN 0.263 nan 8.380 nan 0.000 0.426 73 T N 0.975 115.497 114.554 -0.053 0.000 2.788 73 T HA -0.044 4.306 4.350 0.000 0.000 0.268 73 T C 2.190 176.622 174.700 -0.447 0.000 1.044 73 T CA 0.706 62.587 62.100 -0.364 0.000 1.139 73 T CB -0.307 68.295 68.868 -0.444 0.000 0.867 73 T HN -0.021 nan 8.240 nan 0.000 0.454 74 V N 0.420 120.188 119.914 -0.244 0.000 2.255 74 V HA -0.199 3.921 4.120 0.000 0.000 0.247 74 V C 2.163 178.246 176.094 -0.019 0.000 1.051 74 V CA 1.671 63.853 62.300 -0.196 0.000 1.018 74 V CB -0.767 30.895 31.823 -0.269 0.000 0.641 74 V HN 0.469 nan 8.190 nan 0.000 0.445 75 Y N 0.549 120.902 120.300 0.088 0.000 2.242 75 Y HA -0.102 4.448 4.550 0.000 0.000 0.291 75 Y C 2.503 178.478 175.900 0.126 0.000 1.137 75 Y CA 1.097 59.261 58.100 0.107 0.000 1.181 75 Y CB -1.108 37.389 38.460 0.062 0.000 0.989 75 Y HN 0.186 nan 8.280 nan 0.000 0.527 76 A N -0.239 122.719 122.820 0.230 0.000 1.902 76 A HA -0.173 4.147 4.320 0.000 0.000 0.217 76 A C 2.183 179.979 177.584 0.353 0.000 1.181 76 A CA 1.443 53.611 52.037 0.217 0.000 0.623 76 A CB -1.325 17.755 19.000 0.134 0.000 0.818 76 A HN 0.510 nan 8.150 nan 0.000 0.443 77 F N -0.129 119.852 119.950 0.053 0.000 2.186 77 F HA -0.138 4.389 4.527 0.000 0.000 0.299 77 F C 2.861 178.829 175.800 0.280 0.000 1.090 77 F CA 0.296 58.344 58.000 0.080 0.000 1.307 77 F CB -0.090 38.867 39.000 -0.073 0.000 1.019 77 F HN 0.326 nan 8.300 nan 0.000 0.489 78 A N 0.544 123.686 122.820 0.537 0.000 1.978 78 A HA -0.285 4.035 4.320 0.000 0.000 0.220 78 A C 1.979 179.724 177.584 0.268 0.000 1.170 78 A CA 1.861 54.115 52.037 0.361 0.000 0.636 78 A CB -0.734 18.399 19.000 0.222 0.000 0.810 78 A HN 0.288 nan 8.150 nan 0.000 0.448 79 R N 0.812 121.442 120.500 0.217 0.000 2.117 79 R HA -0.160 4.180 4.340 0.000 0.000 0.243 79 R C 1.002 177.355 176.300 0.087 0.000 1.143 79 R CA 2.180 58.355 56.100 0.125 0.000 0.968 79 R CB -0.646 29.720 30.300 0.109 0.000 0.863 79 R HN 0.536 nan 8.270 nan 0.000 0.444 80 D N -0.357 120.108 120.400 0.108 0.000 2.347 80 D HA 0.115 4.755 4.640 0.000 0.000 0.215 80 D C 0.766 177.104 176.300 0.063 0.000 0.976 80 D CA 1.258 55.291 54.000 0.055 0.000 0.884 80 D CB -0.030 40.778 40.800 0.012 0.000 0.915 80 D HN 0.464 nan 8.370 nan 0.000 0.526 81 G N 1.041 109.917 108.800 0.126 0.000 2.781 81 G HA2 -0.032 3.928 3.960 0.000 0.000 0.683 81 G HA3 -0.032 3.928 3.960 0.000 0.000 0.683 81 G C -0.679 174.348 174.900 0.213 0.000 1.390 81 G CA -0.469 44.646 45.100 0.025 0.000 0.850 81 G HN 0.218 nan 8.290 nan 0.000 0.557 82 F N -2.928 116.988 119.950 -0.057 0.000 2.641 82 F HA 0.834 5.361 4.527 0.000 0.000 0.308 82 F C 0.767 176.555 175.800 -0.020 0.000 1.105 82 F CA -0.451 57.543 58.000 -0.009 0.000 0.964 82 F CB 0.816 39.835 39.000 0.031 0.000 1.294 82 F HN 1.235 nan 8.300 nan 0.000 0.442 83 A N 0.842 123.742 122.820 0.133 0.000 1.897 83 A HA 0.348 4.668 4.320 0.000 0.000 0.215 83 A C 0.928 178.576 177.584 0.106 0.000 1.181 83 A CA 1.875 53.952 52.037 0.067 0.000 0.620 83 A CB -0.716 18.340 19.000 0.094 0.000 0.821 83 A HN 1.160 nan 8.150 nan 0.000 0.443 84 T N -6.546 108.140 114.554 0.219 0.000 2.816 84 T HA 0.431 4.781 4.350 0.000 0.000 0.299 84 T C 0.595 175.444 174.700 0.249 0.000 1.230 84 T CA 0.246 62.468 62.100 0.204 0.000 1.007 84 T CB 1.050 70.032 68.868 0.189 0.000 1.289 84 T HN -0.063 nan 8.240 nan 0.000 0.508 85 T N 0.874 115.500 114.554 0.121 0.000 2.746 85 T HA -0.073 4.277 4.350 0.000 0.000 0.267 85 T C 1.620 176.277 174.700 -0.072 0.000 1.039 85 T CA 2.026 64.142 62.100 0.027 0.000 1.142 85 T CB -0.428 68.395 68.868 -0.074 0.000 0.866 85 T HN 0.767 nan 8.240 nan 0.000 0.444 86 E N 0.942 120.993 120.200 -0.250 0.000 2.077 86 E HA -0.113 4.237 4.350 0.000 0.000 0.193 86 E C 2.176 178.591 176.600 -0.309 0.000 0.989 86 E CA 0.925 57.026 56.400 -0.499 0.000 0.800 86 E CB -0.146 28.699 29.700 -1.426 0.000 0.746 86 E HN 0.577 nan 8.360 nan 0.000 0.452 87 E N -0.419 119.705 120.200 -0.127 0.000 2.110 87 E HA -0.202 4.148 4.350 0.000 0.000 0.193 87 E C 1.713 178.331 176.600 0.030 0.000 0.988 87 E CA 0.713 57.125 56.400 0.021 0.000 0.804 87 E CB -0.107 29.678 29.700 0.141 0.000 0.745 87 E HN 0.250 nan 8.360 nan 0.000 0.458 88 F N 1.366 121.227 119.950 -0.148 0.000 2.113 88 F HA -0.121 4.406 4.527 0.000 0.000 0.297 88 F C 1.924 177.576 175.800 -0.246 0.000 1.103 88 F CA 1.245 59.071 58.000 -0.290 0.000 1.248 88 F CB -0.290 38.278 39.000 -0.720 0.000 0.999 88 F HN -0.006 nan 8.300 nan 0.000 0.475 89 L N -0.515 120.569 121.223 -0.230 0.000 2.083 89 L HA -0.239 4.101 4.340 0.000 0.000 0.209 89 L C 2.518 179.190 176.870 -0.330 0.000 1.083 89 L CA 1.082 55.753 54.840 -0.282 0.000 0.752 89 L CB -0.853 41.135 42.059 -0.118 0.000 0.899 89 L HN 0.207 nan 8.230 nan 0.000 0.433 90 L N -0.435 120.647 121.223 -0.235 0.000 2.012 90 L HA -0.241 4.099 4.340 0.000 0.000 0.210 90 L C 2.897 179.608 176.870 -0.265 0.000 1.073 90 L CA 1.334 56.048 54.840 -0.209 0.000 0.748 90 L CB -0.495 41.498 42.059 -0.110 0.000 0.891 90 L HN 0.248 nan 8.230 nan 0.000 0.431 91 R N 0.347 120.697 120.500 -0.250 0.000 2.091 91 R HA -0.180 4.160 4.340 0.000 0.000 0.238 91 R C 2.332 178.495 176.300 -0.228 0.000 1.136 91 R CA 1.441 57.397 56.100 -0.240 0.000 0.959 91 R CB -0.230 29.916 30.300 -0.256 0.000 0.856 91 R HN 0.308 nan 8.270 nan 0.000 0.437 92 L N -0.502 120.492 121.223 -0.382 0.000 2.017 92 L HA -0.097 4.243 4.340 0.000 0.000 0.208 92 L C 2.619 179.059 176.870 -0.716 0.000 1.073 92 L CA 1.523 56.085 54.840 -0.464 0.000 0.745 92 L CB -0.822 40.863 42.059 -0.623 0.000 0.894 92 L HN 0.446 nan 8.230 nan 0.000 0.432 93 G N -0.016 108.054 108.800 -1.218 0.000 2.446 93 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 93 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 93 G C 1.674 176.185 174.900 -0.649 0.000 1.168 93 G CA 0.740 44.819 45.100 -1.701 0.000 0.771 93 G HN 0.305 nan 8.290 nan 0.000 0.551 94 K N -0.522 119.654 120.400 -0.373 0.000 2.097 94 K HA -0.094 4.226 4.320 0.000 0.000 0.206 94 K C 2.216 178.726 176.600 -0.150 0.000 1.049 94 K CA 1.267 57.439 56.287 -0.191 0.000 0.933 94 K CB -0.280 32.132 32.500 -0.147 0.000 0.717 94 K HN 0.511 nan 8.250 nan 0.000 0.442 95 H N 0.215 119.137 119.070 -0.246 0.000 2.290 95 H HA -0.143 4.413 4.556 0.000 0.000 0.298 95 H C 1.637 176.822 175.328 -0.238 0.000 1.087 95 H CA 1.976 57.875 56.048 -0.248 0.000 1.291 95 H CB -0.190 29.424 29.762 -0.247 0.000 1.369 95 H HN 0.080 nan 8.280 nan 0.000 0.492 96 F N 0.363 120.230 119.950 -0.137 0.000 2.206 96 F HA -0.108 4.419 4.527 0.000 0.000 0.298 96 F C 2.923 178.770 175.800 0.078 0.000 1.090 96 F CA 1.650 59.671 58.000 0.035 0.000 1.323 96 F CB -0.943 38.194 39.000 0.229 0.000 1.028 96 F HN 0.416 nan 8.300 nan 0.000 0.492 97 T N -2.315 112.346 114.554 0.179 0.000 2.812 97 T HA -0.130 4.220 4.350 0.000 0.000 0.264 97 T C 1.693 176.377 174.700 -0.027 0.000 1.042 97 T CA 1.439 63.606 62.100 0.112 0.000 1.140 97 T CB -0.503 68.430 68.868 0.108 0.000 0.870 97 T HN 0.299 nan 8.240 nan 0.000 0.445 98 E N 1.039 121.178 120.200 -0.102 0.000 2.216 98 E HA 0.142 4.492 4.350 0.000 0.000 0.192 98 E C 2.373 178.809 176.600 -0.273 0.000 0.988 98 E CA 0.532 56.837 56.400 -0.159 0.000 0.834 98 E CB -0.311 29.304 29.700 -0.143 0.000 0.772 98 E HN 0.671 nan 8.360 nan 0.000 0.479 99 G N 0.070 108.622 108.800 -0.412 0.000 2.712 99 G HA2 -0.028 3.932 3.960 0.000 0.000 0.212 99 G HA3 -0.028 3.932 3.960 0.000 0.000 0.212 99 G C 0.032 174.276 174.900 -1.094 0.000 1.142 99 G CA 0.042 44.696 45.100 -0.744 0.000 0.789 99 G HN 0.008 nan 8.290 nan 0.000 0.535 100 F N 0.371 120.065 119.950 -0.426 0.000 2.579 100 F HA 0.346 4.873 4.527 0.000 0.000 0.325 100 F C 0.349 175.707 175.800 -0.736 0.000 1.162 100 F CA -1.351 56.186 58.000 -0.771 0.000 0.946 100 F CB 1.837 40.292 39.000 -0.908 0.000 1.211 100 F HN -0.123 nan 8.300 nan 0.000 0.447 101 D N 1.922 122.004 120.400 -0.529 0.000 2.149 101 D HA -0.203 4.437 4.640 0.000 0.000 0.198 101 D C 1.765 177.958 176.300 -0.178 0.000 0.990 101 D CA 1.826 55.676 54.000 -0.251 0.000 0.839 101 D CB -0.058 40.693 40.800 -0.081 0.000 0.948 101 D HN 0.772 nan 8.370 nan 0.000 0.460 102 W N 0.850 122.087 121.300 -0.105 0.000 3.047 102 W HA 0.242 4.902 4.660 0.000 0.000 0.250 102 W C 0.163 176.539 176.519 -0.238 0.000 1.314 102 W CA -0.311 56.861 57.345 -0.289 0.000 1.540 102 W CB -0.455 28.593 29.460 -0.686 0.000 1.127 102 W HN -0.356 nan 8.180 nan 0.000 0.679 103 V N 3.288 123.050 119.914 -0.254 0.000 2.334 103 V HA 0.142 4.262 4.120 0.000 0.000 0.267 103 V C 1.181 177.280 176.094 0.008 0.000 1.040 103 V CA 0.455 62.741 62.300 -0.024 0.000 0.866 103 V CB 0.735 32.603 31.823 0.075 0.000 1.019 103 V HN 0.308 nan 8.190 nan 0.000 0.468 104 T N 0.721 115.292 114.554 0.028 0.000 3.040 104 T HA 0.521 4.871 4.350 0.000 0.000 0.250 104 T C 0.739 175.492 174.700 0.088 0.000 1.058 104 T CA 0.455 62.576 62.100 0.035 0.000 0.988 104 T CB 0.591 69.465 68.868 0.009 0.000 0.993 104 T HN 0.955 nan 8.240 nan 0.000 0.519 105 G N -1.134 107.753 108.800 0.144 0.000 2.348 105 G HA2 0.595 4.555 3.960 0.000 0.000 0.296 105 G HA3 0.595 4.555 3.960 0.000 0.000 0.296 105 G C -0.606 174.402 174.900 0.180 0.000 1.258 105 G CA -0.112 45.106 45.100 0.197 0.000 0.868 105 G HN 0.953 nan 8.290 nan 0.000 0.488 106 G N -1.325 107.479 108.800 0.006 0.000 2.327 106 G HA2 0.596 4.556 3.960 0.000 0.000 0.291 106 G HA3 0.596 4.556 3.960 0.000 0.000 0.291 106 G C -1.762 172.693 174.900 -0.742 0.000 1.290 106 G CA -0.141 44.633 45.100 -0.543 0.000 0.857 106 G HN 0.820 nan 8.290 nan 0.000 0.520 107 R N -0.241 119.570 120.500 -1.148 0.000 2.514 107 R HA 0.515 4.855 4.340 0.000 0.000 0.296 107 R C -1.647 174.076 176.300 -0.962 0.000 1.012 107 R CA -0.808 54.862 56.100 -0.717 0.000 0.897 107 R CB 1.211 31.264 30.300 -0.411 0.000 1.184 107 R HN 0.528 nan 8.270 nan 0.000 0.440 108 W N 3.539 124.766 121.300 -0.120 0.000 2.600 108 W HA 0.659 5.319 4.660 0.000 0.000 0.325 108 W C -0.668 175.766 176.519 -0.142 0.000 1.034 108 W CA -0.736 56.527 57.345 -0.137 0.000 1.226 108 W CB 2.169 31.552 29.460 -0.129 0.000 1.379 108 W HN 0.637 nan 8.180 nan 0.000 0.466 109 A N 2.058 124.872 122.820 -0.010 0.000 2.479 109 A HA 1.031 5.351 4.320 0.000 0.000 0.296 109 A C -1.370 176.177 177.584 -0.062 0.000 1.121 109 A CA -0.624 51.377 52.037 -0.059 0.000 0.743 109 A CB 1.942 20.882 19.000 -0.100 0.000 1.323 109 A HN 0.809 nan 8.150 nan 0.000 0.415 110 A N 0.133 122.892 122.820 -0.102 0.000 2.594 110 A HA 0.678 4.998 4.320 0.000 0.000 0.296 110 A C -1.292 176.166 177.584 -0.211 0.000 1.061 110 A CA -0.433 51.526 52.037 -0.131 0.000 0.689 110 A CB 1.091 20.026 19.000 -0.108 0.000 1.280 110 A HN 0.784 nan 8.150 nan 0.000 0.406 111 Q N 0.582 120.202 119.800 -0.300 0.000 2.312 111 Q HA 0.543 4.883 4.340 0.000 0.000 0.263 111 Q C -0.759 174.772 176.000 -0.782 0.000 0.995 111 Q CA -0.455 55.049 55.803 -0.498 0.000 0.853 111 Q CB 2.327 30.764 28.738 -0.502 0.000 1.300 111 Q HN 0.704 nan 8.270 nan 0.000 0.448 112 Q N 2.717 122.028 119.800 -0.815 0.000 2.331 112 Q HA 0.429 4.769 4.340 0.000 0.000 0.267 112 Q C -1.589 173.770 176.000 -1.068 0.000 1.006 112 Q CA -0.457 54.849 55.803 -0.829 0.000 0.818 112 Q CB 0.920 29.278 28.738 -0.633 0.000 1.276 112 Q HN 0.518 nan 8.270 nan 0.000 0.450 113 F N 3.321 123.030 119.950 -0.402 0.000 2.436 113 F HA 0.449 4.976 4.527 0.000 0.000 0.340 113 F C -0.439 175.135 175.800 -0.377 0.000 1.113 113 F CA -0.855 56.922 58.000 -0.371 0.000 1.022 113 F CB 0.910 39.820 39.000 -0.151 0.000 1.128 113 F HN 0.439 nan 8.300 nan 0.000 0.466 114 F N 1.206 121.230 119.950 0.123 0.000 2.375 114 F HA 0.419 4.946 4.527 0.000 0.000 0.333 114 F C -0.580 175.199 175.800 -0.035 0.000 1.104 114 F CA -0.715 57.347 58.000 0.104 0.000 1.149 114 F CB 0.829 39.879 39.000 0.083 0.000 1.190 114 F HN 0.364 nan 8.300 nan 0.000 0.533 115 W N 1.378 122.837 121.300 0.266 0.000 2.936 115 W HA 0.452 5.112 4.660 0.000 0.000 0.338 115 W C -1.083 175.585 176.519 0.248 0.000 1.121 115 W CA -0.594 56.873 57.345 0.202 0.000 1.209 115 W CB 1.433 30.941 29.460 0.080 0.000 1.420 115 W HN 0.287 nan 8.180 nan 0.000 0.516 116 D N 1.196 121.887 120.400 0.486 0.000 2.433 116 D HA 0.390 5.031 4.640 0.000 0.000 0.236 116 D C -0.234 176.308 176.300 0.402 0.000 1.026 116 D CA -0.922 53.295 54.000 0.362 0.000 0.884 116 D CB 1.688 42.615 40.800 0.211 0.000 1.384 116 D HN 0.129 nan 8.370 nan 0.000 0.477 117 R N 0.646 121.307 120.500 0.268 0.000 2.594 117 R HA 0.366 4.706 4.340 0.000 0.000 0.272 117 R C 0.197 176.514 176.300 0.028 0.000 1.074 117 R CA -0.332 55.800 56.100 0.052 0.000 1.105 117 R CB 0.875 31.157 30.300 -0.030 0.000 1.008 117 R HN 0.332 nan 8.270 nan 0.000 0.472 118 I N 2.944 123.481 120.570 -0.054 0.000 2.337 118 I HA -0.019 4.151 4.170 0.000 0.000 0.291 118 I C 0.110 176.222 176.117 -0.008 0.000 1.046 118 I CA 0.166 61.458 61.300 -0.013 0.000 1.324 118 I CB 0.345 38.318 38.000 -0.045 0.000 1.409 118 I HN 0.758 nan 8.210 nan 0.000 0.494 119 N N 4.724 123.428 118.700 0.006 0.000 2.707 119 N HA -0.258 4.483 4.740 0.000 0.000 0.253 119 N C 0.050 175.550 175.510 -0.017 0.000 0.998 119 N CA 0.723 53.773 53.050 0.000 0.000 0.751 119 N CB -0.812 37.676 38.487 0.002 0.000 0.920 119 N HN 0.801 nan 8.380 nan 0.000 0.539 120 D N -1.279 119.110 120.400 -0.018 0.000 2.911 120 D HA -0.266 4.374 4.640 0.000 0.000 0.227 120 D C -0.131 176.117 176.300 -0.086 0.000 1.164 120 D CA 1.052 55.029 54.000 -0.038 0.000 0.782 120 D CB -0.797 39.983 40.800 -0.035 0.000 1.094 120 D HN 0.599 nan 8.370 nan 0.000 0.425 121 H N 0.365 119.306 119.070 -0.216 0.000 2.815 121 H HA 0.058 4.614 4.556 0.000 0.000 0.350 121 H C 0.967 176.060 175.328 -0.391 0.000 1.080 121 H CA 0.716 56.574 56.048 -0.316 0.000 1.433 121 H CB 0.988 30.523 29.762 -0.379 0.000 1.432 121 H HN 0.072 nan 8.280 nan 0.000 0.592 122 D N 1.299 121.523 120.400 -0.293 0.000 2.178 122 D HA -0.143 4.497 4.640 0.000 0.000 0.201 122 D C 1.060 177.306 176.300 -0.091 0.000 0.980 122 D CA 1.519 55.425 54.000 -0.156 0.000 0.842 122 D CB 0.074 40.777 40.800 -0.162 0.000 0.948 122 D HN 0.754 nan 8.370 nan 0.000 0.472 123 H N -2.729 116.331 119.070 -0.018 0.000 2.885 123 H HA 0.677 5.233 4.556 0.000 0.000 0.237 123 H C -0.864 174.218 175.328 -0.411 0.000 1.229 123 H CA -0.483 55.434 56.048 -0.218 0.000 0.947 123 H CB -0.168 29.393 29.762 -0.336 0.000 2.223 123 H HN -0.053 nan 8.280 nan 0.000 0.628 124 A N 1.331 123.601 122.820 -0.917 0.000 2.359 124 A HA 0.640 4.960 4.320 0.000 0.000 0.303 124 A C -1.647 175.488 177.584 -0.749 0.000 1.066 124 A CA -0.480 51.145 52.037 -0.686 0.000 0.730 124 A CB 1.210 19.674 19.000 -0.893 0.000 1.211 124 A HN 0.212 nan 8.150 nan 0.000 0.439 125 F N 0.669 120.640 119.950 0.035 0.000 2.629 125 F HA 0.767 5.294 4.527 0.000 0.000 0.316 125 F C 0.578 176.602 175.800 0.373 0.000 1.081 125 F CA -0.582 57.541 58.000 0.204 0.000 0.954 125 F CB 2.372 41.510 39.000 0.229 0.000 1.337 125 F HN 0.587 nan 8.300 nan 0.000 0.474 126 S N 0.832 116.900 115.700 0.612 0.000 2.536 126 S HA 0.656 5.126 4.470 0.000 0.000 0.287 126 S C -0.933 173.771 174.600 0.174 0.000 1.101 126 S CA -1.084 57.343 58.200 0.379 0.000 0.950 126 S CB 2.030 65.336 63.200 0.176 0.000 1.056 126 S HN 0.515 nan 8.310 nan 0.000 0.481 127 R N 2.087 122.392 120.500 -0.325 0.000 2.537 127 R HA 0.247 4.587 4.340 0.000 0.000 0.280 127 R C -0.362 175.774 176.300 -0.273 0.000 1.058 127 R CA -0.093 55.572 56.100 -0.724 0.000 1.057 127 R CB 0.008 29.791 30.300 -0.862 0.000 0.973 127 R HN 0.818 nan 8.270 nan 0.000 0.438 128 N N 2.510 121.102 118.700 -0.181 0.000 2.527 128 N HA 0.075 4.815 4.740 0.000 0.000 0.236 128 N C -0.336 175.172 175.510 -0.002 0.000 0.999 128 N CA -0.125 52.915 53.050 -0.017 0.000 0.935 128 N CB 0.593 39.132 38.487 0.087 0.000 1.132 128 N HN 0.352 nan 8.380 nan 0.000 0.511 129 K N 1.117 121.495 120.400 -0.036 0.000 2.417 129 K HA 0.150 4.471 4.320 0.000 0.000 0.196 129 K C 0.735 177.356 176.600 0.035 0.000 1.023 129 K CA -0.001 56.277 56.287 -0.015 0.000 1.122 129 K CB 0.391 32.850 32.500 -0.067 0.000 0.850 129 K HN 0.342 nan 8.250 nan 0.000 0.521 130 S N 1.510 117.238 115.700 0.047 0.000 2.555 130 S HA -0.084 4.387 4.470 0.000 0.000 0.230 130 S C 0.269 174.912 174.600 0.072 0.000 0.978 130 S CA 0.594 58.818 58.200 0.039 0.000 0.934 130 S CB -0.258 62.952 63.200 0.016 0.000 0.766 130 S HN 0.518 nan 8.310 nan 0.000 0.533 131 E N -1.088 119.203 120.200 0.152 0.000 2.401 131 E HA 0.520 4.870 4.350 0.000 0.000 0.280 131 E C -1.925 174.874 176.600 0.332 0.000 1.039 131 E CA -0.934 55.593 56.400 0.212 0.000 0.814 131 E CB 1.291 31.121 29.700 0.217 0.000 1.275 131 E HN -0.115 nan 8.360 nan 0.000 0.448 132 V N 1.381 121.462 119.914 0.279 0.000 2.531 132 V HA 0.486 4.606 4.120 0.000 0.000 0.301 132 V C -0.240 175.947 176.094 0.155 0.000 1.034 132 V CA -0.781 61.629 62.300 0.182 0.000 0.865 132 V CB 1.653 33.553 31.823 0.129 0.000 0.995 132 V HN 0.690 nan 8.190 nan 0.000 0.424 133 R N 2.784 123.285 120.500 0.003 0.000 2.404 133 R HA 0.724 5.064 4.340 0.000 0.000 0.291 133 R C -0.191 175.995 176.300 -0.191 0.000 1.025 133 R CA -0.073 56.007 56.100 -0.033 0.000 0.991 133 R CB 1.500 31.614 30.300 -0.310 0.000 1.053 133 R HN 0.894 nan 8.270 nan 0.000 0.479 134 T N 0.025 114.501 114.554 -0.130 0.000 2.916 134 T HA 0.824 5.174 4.350 0.000 0.000 0.292 134 T C -1.002 173.574 174.700 -0.206 0.000 1.055 134 T CA -0.877 61.114 62.100 -0.182 0.000 1.009 134 T CB 2.001 70.784 68.868 -0.143 0.000 1.118 134 T HN 0.674 nan 8.240 nan 0.000 0.497 135 A N 1.248 123.949 122.820 -0.198 0.000 2.488 135 A HA 0.724 5.044 4.320 0.000 0.000 0.295 135 A C -1.268 176.215 177.584 -0.167 0.000 1.045 135 A CA -0.754 51.164 52.037 -0.197 0.000 0.703 135 A CB 1.715 20.601 19.000 -0.190 0.000 1.271 135 A HN 1.015 nan 8.150 nan 0.000 0.400 136 V N 2.436 122.244 119.914 -0.178 0.000 2.638 136 V HA 0.659 4.779 4.120 0.000 0.000 0.306 136 V C -0.989 175.036 176.094 -0.115 0.000 1.052 136 V CA -0.505 61.708 62.300 -0.145 0.000 0.885 136 V CB 1.597 33.308 31.823 -0.187 0.000 0.999 136 V HN 0.965 nan 8.190 nan 0.000 0.424 137 L N 3.868 125.076 121.223 -0.024 0.000 2.362 137 L HA 0.723 5.063 4.340 0.000 0.000 0.275 137 L C -0.508 176.432 176.870 0.116 0.000 0.998 137 L CA 0.213 55.083 54.840 0.049 0.000 0.820 137 L CB 1.864 43.990 42.059 0.112 0.000 1.270 137 L HN 0.726 nan 8.230 nan 0.000 0.415 138 E N 5.452 125.701 120.200 0.081 0.000 2.234 138 E HA 0.520 4.870 4.350 0.000 0.000 0.266 138 E C -1.298 175.401 176.600 0.164 0.000 0.877 138 E CA -0.561 55.893 56.400 0.091 0.000 0.758 138 E CB 2.418 32.125 29.700 0.010 0.000 1.170 138 E HN 0.564 nan 8.360 nan 0.000 0.415 139 I N 1.641 122.357 120.570 0.244 0.000 2.433 139 I HA 0.247 4.417 4.170 0.000 0.000 0.292 139 I C -0.221 175.986 176.117 0.150 0.000 1.001 139 I CA -0.515 60.916 61.300 0.219 0.000 1.119 139 I CB 1.986 40.167 38.000 0.302 0.000 1.289 139 I HN 0.270 nan 8.210 nan 0.000 0.438 140 S N 4.423 120.185 115.700 0.103 0.000 2.652 140 S HA 0.637 5.107 4.470 0.000 0.000 0.252 140 S C 0.228 174.861 174.600 0.054 0.000 1.219 140 S CA 0.299 58.539 58.200 0.067 0.000 1.151 140 S CB 0.436 63.661 63.200 0.042 0.000 1.080 140 S HN 1.136 nan 8.310 nan 0.000 0.481 141 G N 3.963 112.793 108.800 0.051 0.000 2.565 141 G HA2 -0.349 3.611 3.960 0.000 0.000 0.295 141 G HA3 -0.349 3.611 3.960 0.000 0.000 0.295 141 G C 1.115 176.036 174.900 0.035 0.000 1.165 141 G CA 0.873 45.993 45.100 0.033 0.000 0.977 141 G HN 1.716 nan 8.290 nan 0.000 0.546 142 S N 0.600 116.317 115.700 0.028 0.000 2.524 142 S HA 0.331 4.801 4.470 0.000 0.000 0.216 142 S C 0.751 175.374 174.600 0.040 0.000 0.987 142 S CA 1.252 59.468 58.200 0.026 0.000 0.909 142 S CB 0.376 63.587 63.200 0.018 0.000 0.781 142 S HN 0.916 nan 8.310 nan 0.000 0.521 143 E N 1.317 121.549 120.200 0.052 0.000 2.313 143 E HA 0.227 4.577 4.350 0.000 0.000 0.276 143 E C -0.975 175.676 176.600 0.085 0.000 1.031 143 E CA -0.283 56.160 56.400 0.071 0.000 0.857 143 E CB 0.524 30.273 29.700 0.082 0.000 1.040 143 E HN 0.382 nan 8.360 nan 0.000 0.408 144 Q N 2.115 121.967 119.800 0.087 0.000 2.309 144 Q HA 0.553 4.893 4.340 0.000 0.000 0.270 144 Q C -1.429 174.621 176.000 0.084 0.000 1.023 144 Q CA -0.704 55.150 55.803 0.085 0.000 0.758 144 Q CB 2.236 31.013 28.738 0.064 0.000 1.247 144 Q HN 0.555 nan 8.270 nan 0.000 0.455 145 A N 3.838 126.698 122.820 0.066 0.000 2.331 145 A HA 0.772 5.092 4.320 0.000 0.000 0.320 145 A C -0.825 176.726 177.584 -0.054 0.000 1.138 145 A CA -0.524 51.498 52.037 -0.024 0.000 0.790 145 A CB 0.666 19.594 19.000 -0.119 0.000 1.206 145 A HN 0.761 nan 8.150 nan 0.000 0.470 146 I N 2.365 122.923 120.570 -0.019 0.000 2.465 146 I HA 0.458 4.628 4.170 0.000 0.000 0.291 146 I C -0.917 175.139 176.117 -0.102 0.000 1.014 146 I CA -0.920 60.380 61.300 0.001 0.000 1.093 146 I CB 2.197 40.311 38.000 0.190 0.000 1.267 146 I HN 0.297 nan 8.210 nan 0.000 0.431 147 V N 5.283 125.041 119.914 -0.260 0.000 2.444 147 V HA 0.683 4.803 4.120 0.000 0.000 0.294 147 V C 0.071 175.888 176.094 -0.462 0.000 1.022 147 V CA -0.403 61.629 62.300 -0.447 0.000 0.850 147 V CB 1.628 33.089 31.823 -0.604 0.000 0.992 147 V HN 0.849 nan 8.190 nan 0.000 0.426 148 A N 3.665 126.024 122.820 -0.770 0.000 2.311 148 A HA 1.046 5.366 4.320 0.000 0.000 0.334 148 A C 0.220 176.980 177.584 -1.374 0.000 1.139 148 A CA 0.053 51.607 52.037 -0.805 0.000 0.830 148 A CB 1.817 20.531 19.000 -0.477 0.000 1.234 148 A HN 1.254 nan 8.150 nan 0.000 0.483 149 G N -1.020 107.260 108.800 -0.867 0.000 2.600 149 G HA2 0.561 4.521 3.960 0.000 0.000 0.293 149 G HA3 0.561 4.521 3.960 0.000 0.000 0.293 149 G C -1.716 173.179 174.900 -0.008 0.000 1.408 149 G CA -0.266 44.429 45.100 -0.674 0.000 0.782 149 G HN 1.164 nan 8.290 nan 0.000 0.482 150 I N -0.005 120.671 120.570 0.177 0.000 2.722 150 I HA 0.682 4.852 4.170 0.000 0.000 0.295 150 I C -1.063 175.152 176.117 0.162 0.000 1.161 150 I CA -0.820 60.658 61.300 0.297 0.000 1.032 150 I CB 2.211 40.418 38.000 0.344 0.000 1.244 150 I HN 0.874 nan 8.210 nan 0.000 0.421 151 E N 4.410 124.693 120.200 0.138 0.000 2.433 151 E HA 0.583 4.933 4.350 0.000 0.000 0.278 151 E C 0.100 176.744 176.600 0.073 0.000 0.976 151 E CA -0.595 55.852 56.400 0.078 0.000 0.793 151 E CB 1.770 31.501 29.700 0.051 0.000 1.311 151 E HN 0.913 nan 8.360 nan 0.000 0.460 152 G N 0.409 109.227 108.800 0.030 0.000 2.155 152 G HA2 -0.269 3.691 3.960 0.000 0.000 0.257 152 G HA3 -0.269 3.691 3.960 0.000 0.000 0.257 152 G C -0.284 174.618 174.900 0.004 0.000 0.983 152 G CA 0.460 45.570 45.100 0.017 0.000 0.676 152 G HN 0.416 nan 8.290 nan 0.000 0.528 153 L N 2.687 123.905 121.223 -0.008 0.000 2.302 153 L HA 0.624 4.964 4.340 0.000 0.000 0.285 153 L C 0.516 177.324 176.870 -0.104 0.000 1.090 153 L CA -0.320 54.497 54.840 -0.038 0.000 0.866 153 L CB 0.463 42.505 42.059 -0.029 0.000 1.244 153 L HN 0.090 nan 8.230 nan 0.000 0.435 154 T N 5.055 119.548 114.554 -0.102 0.000 2.780 154 T HA 0.563 4.913 4.350 0.000 0.000 0.294 154 T C -0.071 174.522 174.700 -0.178 0.000 0.949 154 T CA -0.226 61.790 62.100 -0.140 0.000 1.074 154 T CB 0.922 69.731 68.868 -0.098 0.000 0.910 154 T HN 0.513 nan 8.240 nan 0.000 0.501 155 V N 2.141 121.883 119.914 -0.286 0.000 3.074 155 V HA 0.922 5.042 4.120 0.000 0.000 0.314 155 V C -0.928 175.026 176.094 -0.233 0.000 1.117 155 V CA -1.210 60.889 62.300 -0.333 0.000 1.014 155 V CB 2.065 33.456 31.823 -0.720 0.000 1.057 155 V HN 0.855 nan 8.190 nan 0.000 0.438 156 L N 1.163 122.378 121.223 -0.013 0.000 2.549 156 L HA 0.639 4.979 4.340 0.000 0.000 0.259 156 L C -1.239 175.713 176.870 0.135 0.000 0.934 156 L CA -0.528 54.342 54.840 0.051 0.000 0.865 156 L CB 2.216 44.189 42.059 -0.144 0.000 1.352 156 L HN 0.819 nan 8.230 nan 0.000 0.410 157 K N 2.280 122.721 120.400 0.069 0.000 2.358 157 K HA 0.323 4.643 4.320 0.000 0.000 0.260 157 K C 0.549 177.075 176.600 -0.123 0.000 0.956 157 K CA -0.166 56.090 56.287 -0.052 0.000 0.834 157 K CB 2.027 34.412 32.500 -0.192 0.000 1.102 157 K HN 0.769 nan 8.250 nan 0.000 0.431 158 S N 0.554 116.189 115.700 -0.108 0.000 2.461 158 S HA -0.039 4.431 4.470 0.000 0.000 0.228 158 S C 1.004 175.556 174.600 -0.079 0.000 1.005 158 S CA 0.495 58.615 58.200 -0.133 0.000 0.942 158 S CB 0.168 63.322 63.200 -0.077 0.000 0.776 158 S HN 0.643 nan 8.310 nan 0.000 0.514 159 T N -1.219 113.303 114.554 -0.054 0.000 2.711 159 T HA 0.526 4.876 4.350 0.000 0.000 0.302 159 T C -0.011 174.667 174.700 -0.037 0.000 1.373 159 T CA 0.288 62.379 62.100 -0.015 0.000 1.000 159 T CB 0.977 69.863 68.868 0.030 0.000 1.483 159 T HN 1.054 nan 8.240 nan 0.000 0.499 160 G N 1.040 109.838 108.800 -0.004 0.000 2.142 160 G HA2 -0.034 3.926 3.960 0.000 0.000 0.225 160 G HA3 -0.034 3.926 3.960 0.000 0.000 0.225 160 G C -0.030 174.722 174.900 -0.245 0.000 1.015 160 G CA 0.603 45.686 45.100 -0.028 0.000 0.716 160 G HN 1.148 nan 8.290 nan 0.000 0.508 161 S N -0.639 114.949 115.700 -0.186 0.000 2.571 161 S HA 0.702 5.172 4.470 0.000 0.000 0.284 161 S C -0.481 174.066 174.600 -0.089 0.000 1.128 161 S CA -0.343 57.735 58.200 -0.204 0.000 0.970 161 S CB 1.614 64.727 63.200 -0.146 0.000 1.039 161 S HN 0.398 nan 8.310 nan 0.000 0.485 162 E N 2.031 122.181 120.200 -0.083 0.000 2.359 162 E HA 0.618 4.968 4.350 0.000 0.000 0.266 162 E C -1.825 174.845 176.600 0.116 0.000 0.920 162 E CA -0.813 55.621 56.400 0.058 0.000 0.788 162 E CB 2.098 31.856 29.700 0.095 0.000 1.279 162 E HN 0.449 nan 8.360 nan 0.000 0.438 163 F N 2.461 122.381 119.950 -0.049 0.000 3.152 163 F HA 0.268 4.795 4.527 0.000 0.000 0.367 163 F C -1.626 174.278 175.800 0.174 0.000 1.272 163 F CA -0.218 57.762 58.000 -0.034 0.000 1.172 163 F CB 0.610 39.626 39.000 0.027 0.000 1.552 163 F HN 0.632 nan 8.300 nan 0.000 0.616 164 H N 1.559 120.525 119.070 -0.174 0.000 2.948 164 H HA 0.721 5.277 4.556 0.000 0.000 0.315 164 H C 0.482 175.618 175.328 -0.319 0.000 1.360 164 H CA -1.312 54.593 56.048 -0.239 0.000 1.125 164 H CB 1.365 31.049 29.762 -0.130 0.000 1.844 164 H HN 0.770 nan 8.280 nan 0.000 0.529 165 G N -0.649 107.995 108.800 -0.260 0.000 2.176 165 G HA2 -0.262 3.698 3.960 0.000 0.000 0.253 165 G HA3 -0.262 3.698 3.960 0.000 0.000 0.253 165 G C 0.017 174.777 174.900 -0.233 0.000 0.979 165 G CA 0.223 45.208 45.100 -0.191 0.000 0.641 165 G HN 0.846 nan 8.290 nan 0.000 0.530 166 F N 1.094 120.902 119.950 -0.236 0.000 2.406 166 F HA 0.723 5.250 4.527 0.000 0.000 0.327 166 F C -0.780 174.978 175.800 -0.069 0.000 1.153 166 F CA -2.851 55.049 58.000 -0.168 0.000 1.218 166 F CB -0.480 38.381 39.000 -0.233 0.000 1.215 166 F HN 0.040 nan 8.300 nan 0.000 0.570 167 P HA 0.204 nan 4.420 nan 0.000 0.269 167 P C -1.264 176.132 177.300 0.159 0.000 1.215 167 P CA -0.425 62.733 63.100 0.098 0.000 0.780 167 P CB 0.769 32.532 31.700 0.105 0.000 0.898 168 R N 1.772 122.317 120.500 0.074 0.000 2.412 168 R HA 0.270 4.610 4.340 0.000 0.000 0.304 168 R C -0.057 176.282 176.300 0.065 0.000 1.066 168 R CA -0.647 55.509 56.100 0.093 0.000 0.923 168 R CB 0.953 31.268 30.300 0.024 0.000 1.156 168 R HN 0.548 nan 8.270 nan 0.000 0.513 169 D N 1.395 121.849 120.400 0.091 0.000 2.539 169 D HA 0.045 4.685 4.640 0.000 0.000 0.276 169 D C 0.830 177.121 176.300 -0.015 0.000 1.206 169 D CA -0.866 53.163 54.000 0.049 0.000 1.081 169 D CB 0.708 41.571 40.800 0.105 0.000 1.142 169 D HN 0.303 nan 8.370 nan 0.000 0.595 170 K N -1.178 119.134 120.400 -0.146 0.000 2.360 170 K HA -0.160 4.160 4.320 0.000 0.000 0.201 170 K C 0.645 177.023 176.600 -0.371 0.000 1.046 170 K CA 1.143 57.247 56.287 -0.305 0.000 0.945 170 K CB -0.502 31.713 32.500 -0.475 0.000 0.750 170 K HN 0.349 nan 8.250 nan 0.000 0.464 171 Y N 1.538 121.862 120.300 0.041 0.000 2.485 171 Y HA 0.199 4.750 4.550 0.000 0.000 0.260 171 Y C 0.169 176.102 175.900 0.056 0.000 1.173 171 Y CA -0.314 57.811 58.100 0.041 0.000 1.252 171 Y CB 0.540 39.021 38.460 0.035 0.000 1.123 171 Y HN -0.109 nan 8.280 nan 0.000 0.524 172 T N 0.253 114.906 114.554 0.165 0.000 2.806 172 T HA 0.284 4.634 4.350 0.000 0.000 0.290 172 T C 1.098 175.883 174.700 0.142 0.000 0.966 172 T CA 0.192 62.396 62.100 0.174 0.000 1.060 172 T CB 1.246 70.242 68.868 0.214 0.000 0.927 172 T HN 0.398 nan 8.240 nan 0.000 0.485 173 T N 0.176 114.819 114.554 0.148 0.000 2.993 173 T HA 0.205 4.555 4.350 0.000 0.000 0.260 173 T C 0.470 175.262 174.700 0.153 0.000 0.939 173 T CA -0.473 61.700 62.100 0.121 0.000 0.886 173 T CB -0.126 68.795 68.868 0.087 0.000 1.209 173 T HN 0.308 nan 8.240 nan 0.000 0.518 174 L N 3.592 124.930 121.223 0.192 0.000 2.540 174 L HA 0.301 4.641 4.340 0.000 0.000 0.276 174 L C -0.138 176.943 176.870 0.351 0.000 1.212 174 L CA 0.424 55.398 54.840 0.224 0.000 0.893 174 L CB 0.212 42.344 42.059 0.121 0.000 1.138 174 L HN 0.193 nan 8.230 nan 0.000 0.491 175 Q N 4.319 124.286 119.800 0.278 0.000 2.235 175 Q HA 0.271 4.611 4.340 0.000 0.000 0.250 175 Q C -0.396 175.799 176.000 0.325 0.000 0.909 175 Q CA -0.300 55.650 55.803 0.246 0.000 0.910 175 Q CB 1.110 29.942 28.738 0.156 0.000 1.223 175 Q HN 0.635 nan 8.270 nan 0.000 0.432 176 E N 0.664 121.004 120.200 0.233 0.000 2.404 176 E HA 0.214 4.564 4.350 0.000 0.000 0.261 176 E C -0.271 176.464 176.600 0.224 0.000 1.074 176 E CA 0.259 56.799 56.400 0.233 0.000 0.917 176 E CB 0.769 30.486 29.700 0.029 0.000 0.965 176 E HN 0.362 nan 8.360 nan 0.000 0.433 177 T N -0.491 114.232 114.554 0.283 0.000 2.894 177 T HA 0.250 4.600 4.350 0.000 0.000 0.309 177 T C 0.093 174.966 174.700 0.288 0.000 1.208 177 T CA -0.452 61.791 62.100 0.240 0.000 1.016 177 T CB 1.461 70.468 68.868 0.231 0.000 1.192 177 T HN 0.555 nan 8.240 nan 0.000 0.491 178 T N -0.566 114.116 114.554 0.215 0.000 3.040 178 T HA 0.366 4.717 4.350 0.000 0.000 0.266 178 T C -0.209 174.591 174.700 0.167 0.000 1.005 178 T CA -0.193 62.041 62.100 0.223 0.000 0.906 178 T CB 0.154 69.115 68.868 0.155 0.000 1.082 178 T HN 0.462 nan 8.240 nan 0.000 0.531 179 D N 1.378 121.867 120.400 0.148 0.000 2.470 179 D HA 0.331 4.971 4.640 0.000 0.000 0.233 179 D C -0.633 175.748 176.300 0.134 0.000 1.372 179 D CA -0.436 53.638 54.000 0.123 0.000 0.994 179 D CB 1.621 42.493 40.800 0.120 0.000 1.377 179 D HN 0.645 nan 8.370 nan 0.000 0.586 180 R N 2.123 122.681 120.500 0.097 0.000 2.781 180 R HA 0.640 4.980 4.340 0.000 0.000 0.269 180 R C -0.775 175.522 176.300 -0.005 0.000 1.025 180 R CA -0.931 55.230 56.100 0.101 0.000 0.914 180 R CB 0.956 31.316 30.300 0.101 0.000 1.236 180 R HN 0.136 nan 8.270 nan 0.000 0.465 181 I N 1.523 122.045 120.570 -0.081 0.000 2.428 181 I HA 0.204 4.374 4.170 0.000 0.000 0.289 181 I C -0.682 175.331 176.117 -0.172 0.000 1.019 181 I CA -0.951 60.202 61.300 -0.244 0.000 1.351 181 I CB 1.545 39.216 38.000 -0.548 0.000 1.412 181 I HN 0.420 nan 8.210 nan 0.000 0.513 182 L N 7.474 128.606 121.223 -0.152 0.000 2.345 182 L HA 0.688 5.028 4.340 0.000 0.000 0.274 182 L C -0.516 176.362 176.870 0.013 0.000 0.999 182 L CA -0.086 54.717 54.840 -0.063 0.000 0.849 182 L CB 1.002 43.020 42.059 -0.068 0.000 1.220 182 L HN 0.617 nan 8.230 nan 0.000 0.422 183 A N 3.143 125.929 122.820 -0.058 0.000 2.355 183 A HA 0.897 5.217 4.320 0.000 0.000 0.317 183 A C -0.449 177.090 177.584 -0.075 0.000 1.094 183 A CA -0.301 51.681 52.037 -0.091 0.000 0.764 183 A CB 1.734 20.586 19.000 -0.246 0.000 1.230 183 A HN 0.645 nan 8.150 nan 0.000 0.448 184 T N 0.120 114.584 114.554 -0.149 0.000 2.769 184 T HA 0.497 4.847 4.350 0.000 0.000 0.306 184 T C -2.130 172.441 174.700 -0.215 0.000 1.400 184 T CA -0.574 61.424 62.100 -0.169 0.000 1.007 184 T CB 1.488 70.275 68.868 -0.134 0.000 1.392 184 T HN 0.546 nan 8.240 nan 0.000 0.500 185 D N 2.108 122.401 120.400 -0.179 0.000 2.414 185 D HA 0.384 5.025 4.640 0.000 0.000 0.232 185 D C -0.200 176.020 176.300 -0.133 0.000 1.070 185 D CA -0.152 53.754 54.000 -0.156 0.000 0.839 185 D CB 1.780 42.498 40.800 -0.137 0.000 1.079 185 D HN 0.327 nan 8.370 nan 0.000 0.521 186 V N 2.420 122.249 119.914 -0.142 0.000 2.403 186 V HA 0.059 4.179 4.120 0.000 0.000 0.265 186 V C 0.603 176.684 176.094 -0.023 0.000 1.034 186 V CA 0.272 62.514 62.300 -0.096 0.000 1.036 186 V CB 0.162 31.917 31.823 -0.114 0.000 1.032 186 V HN 0.389 nan 8.190 nan 0.000 0.478 187 S N 4.420 120.118 115.700 -0.004 0.000 2.498 187 S HA 0.789 5.259 4.470 0.000 0.000 0.324 187 S C 0.075 174.713 174.600 0.062 0.000 1.071 187 S CA -0.337 57.881 58.200 0.030 0.000 1.113 187 S CB 1.295 64.503 63.200 0.013 0.000 0.976 187 S HN 0.985 nan 8.310 nan 0.000 0.462 188 A N 4.144 127.036 122.820 0.120 0.000 2.449 188 A HA 0.875 5.195 4.320 0.000 0.000 0.302 188 A C -0.663 177.053 177.584 0.219 0.000 1.048 188 A CA -0.907 51.246 52.037 0.195 0.000 0.708 188 A CB 1.365 20.521 19.000 0.261 0.000 1.274 188 A HN 0.718 nan 8.150 nan 0.000 0.410 189 R N 0.504 121.144 120.500 0.232 0.000 2.574 189 R HA 0.567 4.908 4.340 0.000 0.000 0.288 189 R C -1.785 174.723 176.300 0.348 0.000 1.004 189 R CA -0.291 55.878 56.100 0.115 0.000 0.895 189 R CB 1.843 32.270 30.300 0.211 0.000 1.191 189 R HN 0.840 nan 8.270 nan 0.000 0.444 190 W N 1.412 122.769 121.300 0.095 0.000 2.819 190 W HA 0.594 5.254 4.660 0.000 0.000 0.337 190 W C -0.805 175.628 176.519 -0.143 0.000 1.077 190 W CA -1.280 56.079 57.345 0.023 0.000 1.226 190 W CB 0.899 30.291 29.460 -0.113 0.000 1.419 190 W HN 0.275 nan 8.180 nan 0.000 0.502 191 R N 3.007 123.590 120.500 0.139 0.000 2.265 191 R HA 0.350 4.690 4.340 0.000 0.000 0.319 191 R C -1.155 175.136 176.300 -0.014 0.000 1.006 191 R CA -0.665 55.388 56.100 -0.079 0.000 0.880 191 R CB 0.571 30.863 30.300 -0.014 0.000 1.077 191 R HN 0.656 nan 8.270 nan 0.000 0.454 192 Y N 2.524 122.892 120.300 0.114 0.000 2.309 192 Y HA 0.054 4.604 4.550 0.000 0.000 0.327 192 Y C 1.361 177.308 175.900 0.077 0.000 1.172 192 Y CA -0.321 57.865 58.100 0.143 0.000 1.280 192 Y CB 1.067 39.637 38.460 0.182 0.000 1.234 192 Y HN 0.644 nan 8.280 nan 0.000 0.512 193 N N -0.477 118.381 118.700 0.262 0.000 2.270 193 N HA 0.041 4.781 4.740 0.000 0.000 0.198 193 N C -0.051 175.540 175.510 0.135 0.000 1.117 193 N CA 0.148 53.296 53.050 0.163 0.000 0.845 193 N CB 0.708 39.280 38.487 0.142 0.000 0.980 193 N HN 0.524 nan 8.380 nan 0.000 0.486 194 T N -0.616 114.026 114.554 0.146 0.000 2.840 194 T HA 0.199 4.549 4.350 0.000 0.000 0.317 194 T C 0.416 175.161 174.700 0.075 0.000 1.401 194 T CA -0.658 61.492 62.100 0.084 0.000 1.028 194 T CB 1.709 70.600 68.868 0.038 0.000 1.317 194 T HN -0.049 nan 8.240 nan 0.000 0.495 195 V N 0.370 120.321 119.914 0.062 0.000 3.590 195 V HA 0.384 4.504 4.120 0.000 0.000 0.265 195 V C 0.874 176.954 176.094 -0.024 0.000 1.239 195 V CA 0.851 63.215 62.300 0.107 0.000 1.117 195 V CB -0.639 31.264 31.823 0.133 0.000 0.818 195 V HN 0.855 nan 8.190 nan 0.000 0.451 196 E N 1.581 121.724 120.200 -0.094 0.000 1.892 196 E HA 0.481 4.831 4.350 0.000 0.000 0.271 196 E C -0.776 175.635 176.600 -0.315 0.000 1.146 196 E CA -0.182 56.121 56.400 -0.162 0.000 1.096 196 E CB 0.769 30.419 29.700 -0.083 0.000 1.155 196 E HN 0.393 nan 8.360 nan 0.000 0.458 197 V N 1.865 121.390 119.914 -0.649 0.000 2.876 197 V HA 0.101 4.221 4.120 0.000 0.000 0.312 197 V C -0.251 175.289 176.094 -0.923 0.000 1.085 197 V CA -1.036 60.752 62.300 -0.852 0.000 0.945 197 V CB 2.090 33.122 31.823 -1.319 0.000 1.017 197 V HN 0.536 nan 8.190 nan 0.000 0.428 198 D N 2.687 122.798 120.400 -0.483 0.000 2.508 198 D HA 0.171 4.811 4.640 0.000 0.000 0.224 198 D C 0.892 177.083 176.300 -0.181 0.000 1.171 198 D CA -0.096 53.755 54.000 -0.250 0.000 1.006 198 D CB 0.151 40.897 40.800 -0.091 0.000 1.073 198 D HN 0.349 nan 8.370 nan 0.000 0.513 199 F N 1.240 121.188 119.950 -0.003 0.000 2.087 199 F HA -0.236 4.291 4.527 0.000 0.000 0.299 199 F C 2.095 178.002 175.800 0.179 0.000 1.100 199 F CA 1.196 59.237 58.000 0.070 0.000 1.226 199 F CB -0.374 38.661 39.000 0.059 0.000 0.983 199 F HN 0.279 nan 8.300 nan 0.000 0.479 200 D N -0.157 120.437 120.400 0.323 0.000 2.117 200 D HA -0.110 4.530 4.640 0.000 0.000 0.198 200 D C 2.361 178.823 176.300 0.270 0.000 0.982 200 D CA 1.472 55.643 54.000 0.285 0.000 0.828 200 D CB -0.734 40.189 40.800 0.205 0.000 0.967 200 D HN 0.227 nan 8.370 nan 0.000 0.464 201 A N 0.491 123.420 122.820 0.180 0.000 1.902 201 A HA -0.138 4.182 4.320 0.000 0.000 0.217 201 A C 2.501 180.173 177.584 0.147 0.000 1.181 201 A CA 1.288 53.410 52.037 0.141 0.000 0.623 201 A CB -0.742 18.311 19.000 0.089 0.000 0.818 201 A HN 0.152 nan 8.150 nan 0.000 0.443 202 V N -1.436 118.562 119.914 0.139 0.000 2.358 202 V HA -0.259 3.861 4.120 0.000 0.000 0.246 202 V C 2.340 178.493 176.094 0.099 0.000 1.047 202 V CA 1.967 64.287 62.300 0.033 0.000 1.035 202 V CB -1.028 30.811 31.823 0.026 0.000 0.658 202 V HN 0.728 nan 8.190 nan 0.000 0.452 203 Y N 1.561 122.008 120.300 0.245 0.000 2.165 203 Y HA -0.246 4.304 4.550 0.000 0.000 0.286 203 Y C 2.371 178.366 175.900 0.159 0.000 1.155 203 Y CA 1.746 60.050 58.100 0.340 0.000 1.164 203 Y CB -0.432 38.270 38.460 0.404 0.000 0.978 203 Y HN 0.153 nan 8.280 nan 0.000 0.513 204 A N -0.979 121.958 122.820 0.194 0.000 1.933 204 A HA -0.186 4.134 4.320 0.000 0.000 0.218 204 A C 2.473 180.024 177.584 -0.055 0.000 1.175 204 A CA 1.848 53.915 52.037 0.051 0.000 0.628 204 A CB -1.351 17.724 19.000 0.125 0.000 0.814 204 A HN 0.523 nan 8.150 nan 0.000 0.444 205 S N -0.643 115.049 115.700 -0.013 0.000 2.355 205 S HA -0.121 4.349 4.470 0.000 0.000 0.222 205 S C 1.936 176.485 174.600 -0.085 0.000 1.031 205 S CA 1.600 59.807 58.200 0.012 0.000 0.993 205 S CB -0.515 62.800 63.200 0.191 0.000 0.859 205 S HN 0.288 nan 8.310 nan 0.000 0.453 206 V N 2.692 122.446 119.914 -0.267 0.000 2.287 206 V HA -0.180 3.940 4.120 0.000 0.000 0.248 206 V C 2.701 178.566 176.094 -0.382 0.000 1.053 206 V CA 2.331 64.345 62.300 -0.477 0.000 1.027 206 V CB -0.867 30.298 31.823 -1.096 0.000 0.646 206 V HN 0.524 nan 8.190 nan 0.000 0.447 207 R N 0.364 120.627 120.500 -0.395 0.000 2.096 207 R HA -0.177 4.163 4.340 0.000 0.000 0.240 207 R C 2.329 178.524 176.300 -0.175 0.000 1.139 207 R CA 2.132 58.048 56.100 -0.306 0.000 0.952 207 R CB -0.866 29.204 30.300 -0.385 0.000 0.854 207 R HN 0.523 nan 8.270 nan 0.000 0.436 208 G N 0.797 109.514 108.800 -0.139 0.000 2.422 208 G HA2 -0.199 3.761 3.960 0.000 0.000 0.218 208 G HA3 -0.199 3.761 3.960 0.000 0.000 0.218 208 G C 1.492 176.352 174.900 -0.065 0.000 1.146 208 G CA 0.644 45.696 45.100 -0.079 0.000 0.769 208 G HN 0.262 nan 8.290 nan 0.000 0.547 209 L N -0.172 121.001 121.223 -0.084 0.000 2.093 209 L HA 0.058 4.398 4.340 0.000 0.000 0.208 209 L C 2.851 179.684 176.870 -0.061 0.000 1.085 209 L CA 0.389 55.187 54.840 -0.070 0.000 0.755 209 L CB -0.318 41.692 42.059 -0.082 0.000 0.904 209 L HN 0.185 nan 8.230 nan 0.000 0.435 210 L N -1.075 120.097 121.223 -0.085 0.000 2.027 210 L HA -0.219 4.121 4.340 0.000 0.000 0.206 210 L C 2.511 179.390 176.870 0.014 0.000 1.074 210 L CA 0.715 55.527 54.840 -0.047 0.000 0.745 210 L CB -0.446 41.568 42.059 -0.075 0.000 0.898 210 L HN 0.211 nan 8.230 nan 0.000 0.433 211 L N 0.272 121.491 121.223 -0.007 0.000 2.017 211 L HA -0.219 4.121 4.340 0.000 0.000 0.208 211 L C 2.580 179.501 176.870 0.086 0.000 1.073 211 L CA 1.716 56.578 54.840 0.037 0.000 0.745 211 L CB -0.941 41.115 42.059 -0.006 0.000 0.894 211 L HN 0.229 nan 8.230 nan 0.000 0.432 212 K N -0.683 119.737 120.400 0.034 0.000 2.057 212 K HA -0.170 4.150 4.320 0.000 0.000 0.207 212 K C 2.017 178.635 176.600 0.031 0.000 1.049 212 K CA 1.419 57.721 56.287 0.025 0.000 0.931 212 K CB -0.053 32.446 32.500 -0.002 0.000 0.714 212 K HN 0.265 nan 8.250 nan 0.000 0.440 213 A N 0.631 123.471 122.820 0.033 0.000 1.898 213 A HA -0.141 4.179 4.320 0.000 0.000 0.216 213 A C 1.985 179.596 177.584 0.045 0.000 1.181 213 A CA 1.232 53.285 52.037 0.027 0.000 0.620 213 A CB -0.768 18.242 19.000 0.015 0.000 0.819 213 A HN 0.528 nan 8.150 nan 0.000 0.442 214 F N 0.969 120.898 119.950 -0.035 0.000 2.134 214 F HA -0.039 4.488 4.527 0.000 0.000 0.299 214 F C 2.461 178.241 175.800 -0.034 0.000 1.097 214 F CA 1.260 59.238 58.000 -0.036 0.000 1.264 214 F CB -0.380 38.594 39.000 -0.044 0.000 1.001 214 F HN 0.241 nan 8.300 nan 0.000 0.479 215 A N -0.013 122.816 122.820 0.015 0.000 1.872 215 A HA -0.141 4.179 4.320 0.000 0.000 0.214 215 A C 2.060 179.579 177.584 -0.109 0.000 1.187 215 A CA 1.709 53.709 52.037 -0.061 0.000 0.614 215 A CB -0.803 18.232 19.000 0.058 0.000 0.826 215 A HN 0.529 nan 8.150 nan 0.000 0.442 216 E N -0.447 119.719 120.200 -0.057 0.000 2.435 216 E HA 0.017 4.367 4.350 0.000 0.000 0.195 216 E C -0.236 176.342 176.600 -0.037 0.000 1.029 216 E CA 0.270 56.648 56.400 -0.037 0.000 0.865 216 E CB 0.040 29.732 29.700 -0.014 0.000 0.833 216 E HN 0.397 nan 8.360 nan 0.000 0.510 217 T N 0.850 115.359 114.554 -0.074 0.000 2.761 217 T HA 0.034 4.384 4.350 0.000 0.000 0.296 217 T C -0.397 174.267 174.700 -0.059 0.000 0.934 217 T CA -0.229 61.843 62.100 -0.047 0.000 1.091 217 T CB 0.385 69.219 68.868 -0.055 0.000 0.896 217 T HN 0.116 nan 8.240 nan 0.000 0.515 218 H N 2.856 121.889 119.070 -0.063 0.000 3.160 218 H HA 0.280 4.836 4.556 0.000 0.000 0.257 218 H C 0.441 175.741 175.328 -0.046 0.000 1.140 218 H CA 0.058 56.074 56.048 -0.053 0.000 1.492 218 H CB 0.022 29.772 29.762 -0.020 0.000 1.529 218 H HN 0.480 nan 8.280 nan 0.000 0.490 219 S N 4.918 120.391 115.700 -0.379 0.000 2.481 219 S HA 0.111 4.582 4.470 0.000 0.000 0.276 219 S C 1.092 175.545 174.600 -0.246 0.000 1.247 219 S CA -0.622 57.422 58.200 -0.260 0.000 1.053 219 S CB 0.071 63.126 63.200 -0.241 0.000 0.925 219 S HN 0.800 nan 8.310 nan 0.000 0.491 220 L N 3.913 125.075 121.223 -0.101 0.000 2.616 220 L HA 0.497 4.837 4.340 0.000 0.000 0.229 220 L C 0.612 177.506 176.870 0.039 0.000 1.110 220 L CA -0.020 54.785 54.840 -0.058 0.000 0.884 220 L CB 0.049 42.097 42.059 -0.017 0.000 1.115 220 L HN 0.746 nan 8.230 nan 0.000 0.481 221 A N -0.829 122.013 122.820 0.037 0.000 2.581 221 A HA 0.262 4.582 4.320 0.000 0.000 0.294 221 A C -0.035 177.545 177.584 -0.006 0.000 1.035 221 A CA -0.612 51.470 52.037 0.075 0.000 0.684 221 A CB 0.519 19.611 19.000 0.154 0.000 1.282 221 A HN -0.054 nan 8.150 nan 0.000 0.417 222 L N 0.220 121.411 121.223 -0.053 0.000 2.083 222 L HA -0.208 4.132 4.340 0.000 0.000 0.209 222 L C 2.457 179.340 176.870 0.022 0.000 1.083 222 L CA 2.087 56.914 54.840 -0.022 0.000 0.752 222 L CB -0.171 41.860 42.059 -0.047 0.000 0.899 222 L HN 1.040 nan 8.230 nan 0.000 0.433 223 Q N -0.639 119.175 119.800 0.023 0.000 2.135 223 Q HA -0.299 4.041 4.340 0.000 0.000 0.204 223 Q C 2.058 178.107 176.000 0.083 0.000 0.981 223 Q CA 1.858 57.691 55.803 0.051 0.000 0.856 223 Q CB -0.240 28.524 28.738 0.044 0.000 0.902 223 Q HN 0.503 nan 8.270 nan 0.000 0.425 224 Q N -0.463 119.377 119.800 0.066 0.000 2.046 224 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 224 Q C 1.687 177.756 176.000 0.115 0.000 0.975 224 Q CA 1.685 57.540 55.803 0.085 0.000 0.836 224 Q CB 0.053 28.818 28.738 0.045 0.000 0.896 224 Q HN 0.395 nan 8.270 nan 0.000 0.428 225 T N 1.373 115.963 114.554 0.061 0.000 2.746 225 T HA -0.197 4.153 4.350 0.000 0.000 0.267 225 T C 1.700 176.458 174.700 0.096 0.000 1.039 225 T CA 1.599 63.729 62.100 0.050 0.000 1.142 225 T CB -0.216 68.657 68.868 0.009 0.000 0.866 225 T HN 0.366 nan 8.240 nan 0.000 0.444 226 M N -0.105 119.559 119.600 0.107 0.000 2.117 226 M HA -0.124 4.356 4.480 0.000 0.000 0.262 226 M C 2.159 178.515 176.300 0.093 0.000 1.065 226 M CA 1.610 56.967 55.300 0.095 0.000 1.114 226 M CB -0.264 32.385 32.600 0.081 0.000 1.361 226 M HN 0.325 nan 8.290 nan 0.000 0.408 227 Y N 1.374 121.684 120.300 0.016 0.000 2.165 227 Y HA -0.247 4.303 4.550 0.000 0.000 0.286 227 Y C 2.122 178.028 175.900 0.011 0.000 1.155 227 Y CA 2.013 60.120 58.100 0.012 0.000 1.164 227 Y CB -0.191 38.276 38.460 0.011 0.000 0.978 227 Y HN 0.294 nan 8.280 nan 0.000 0.513 228 E N -0.078 120.144 120.200 0.038 0.000 2.150 228 E HA -0.187 4.163 4.350 0.000 0.000 0.193 228 E C 2.219 178.766 176.600 -0.088 0.000 0.985 228 E CA 1.418 57.791 56.400 -0.044 0.000 0.814 228 E CB -0.361 29.370 29.700 0.052 0.000 0.752 228 E HN 0.624 nan 8.360 nan 0.000 0.466 229 M N -0.129 119.448 119.600 -0.039 0.000 2.099 229 M HA -0.076 4.404 4.480 0.000 0.000 0.262 229 M C 2.354 178.600 176.300 -0.091 0.000 1.067 229 M CA 1.831 57.111 55.300 -0.034 0.000 1.124 229 M CB -0.482 32.129 32.600 0.020 0.000 1.353 229 M HN 0.126 nan 8.290 nan 0.000 0.410 230 G N -0.375 108.354 108.800 -0.119 0.000 2.408 230 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 230 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 230 G C 1.573 176.353 174.900 -0.201 0.000 1.150 230 G CA 0.688 45.704 45.100 -0.140 0.000 0.776 230 G HN 0.367 nan 8.290 nan 0.000 0.542 231 R N 0.466 120.771 120.500 -0.325 0.000 2.081 231 R HA 0.044 4.384 4.340 0.000 0.000 0.235 231 R C 2.850 179.048 176.300 -0.169 0.000 1.131 231 R CA 1.431 57.342 56.100 -0.316 0.000 0.960 231 R CB -0.362 29.665 30.300 -0.455 0.000 0.856 231 R HN 0.265 nan 8.270 nan 0.000 0.436 232 A N 0.140 122.877 122.820 -0.138 0.000 1.940 232 A HA -0.117 4.203 4.320 0.000 0.000 0.219 232 A C 2.218 179.748 177.584 -0.090 0.000 1.176 232 A CA 1.671 53.650 52.037 -0.097 0.000 0.631 232 A CB -0.481 18.472 19.000 -0.078 0.000 0.814 232 A HN 0.235 nan 8.150 nan 0.000 0.446 233 V N 0.489 120.345 119.914 -0.097 0.000 2.307 233 V HA -0.211 3.909 4.120 0.000 0.000 0.245 233 V C 2.429 178.509 176.094 -0.024 0.000 1.045 233 V CA 1.652 63.908 62.300 -0.072 0.000 1.024 233 V CB -0.638 31.088 31.823 -0.162 0.000 0.651 233 V HN 0.505 nan 8.190 nan 0.000 0.449 234 I N 0.294 120.835 120.570 -0.049 0.000 2.226 234 I HA -0.212 3.959 4.170 0.000 0.000 0.245 234 I C 2.492 178.597 176.117 -0.020 0.000 1.100 234 I CA 1.627 62.918 61.300 -0.016 0.000 1.374 234 I CB -1.302 36.680 38.000 -0.030 0.000 1.057 234 I HN 0.466 nan 8.210 nan 0.000 0.413 235 E N 0.112 120.281 120.200 -0.051 0.000 2.204 235 E HA -0.139 4.211 4.350 0.000 0.000 0.194 235 E C 1.959 178.507 176.600 -0.086 0.000 0.989 235 E CA 1.524 57.890 56.400 -0.056 0.000 0.824 235 E CB -0.012 29.652 29.700 -0.061 0.000 0.756 235 E HN 0.468 nan 8.360 nan 0.000 0.477 236 T N -0.776 113.701 114.554 -0.129 0.000 3.009 236 T HA -0.003 4.347 4.350 0.000 0.000 0.258 236 T C 0.037 174.472 174.700 -0.442 0.000 1.063 236 T CA 0.638 62.567 62.100 -0.285 0.000 1.139 236 T CB 0.021 68.670 68.868 -0.365 0.000 0.890 236 T HN 0.137 nan 8.240 nan 0.000 0.471 237 H N 0.587 119.634 119.070 -0.038 0.000 2.718 237 H HA 0.299 4.855 4.556 0.000 0.000 0.295 237 H C -2.052 173.292 175.328 0.027 0.000 1.051 237 H CA -1.971 54.073 56.048 -0.005 0.000 1.260 237 H CB 1.631 31.391 29.762 -0.003 0.000 1.403 237 H HN -0.036 nan 8.280 nan 0.000 0.488 238 P HA -0.197 nan 4.420 nan 0.000 0.219 238 P C 1.188 178.564 177.300 0.127 0.000 1.146 238 P CA 0.997 64.150 63.100 0.088 0.000 0.808 238 P CB 0.430 32.160 31.700 0.050 0.000 0.779 239 E N -0.517 119.786 120.200 0.172 0.000 2.511 239 E HA -0.019 4.332 4.350 0.000 0.000 0.196 239 E C 0.409 177.206 176.600 0.328 0.000 1.066 239 E CA 0.366 56.890 56.400 0.207 0.000 0.871 239 E CB -0.319 29.473 29.700 0.154 0.000 0.863 239 E HN 0.317 nan 8.360 nan 0.000 0.520 240 I N 1.827 122.560 120.570 0.272 0.000 2.339 240 I HA 0.114 4.284 4.170 0.000 0.000 0.290 240 I C 0.271 176.488 176.117 0.167 0.000 0.994 240 I CA -0.538 60.902 61.300 0.233 0.000 1.191 240 I CB 1.592 39.684 38.000 0.154 0.000 1.343 240 I HN -0.257 nan 8.210 nan 0.000 0.458 241 D N 4.047 124.548 120.400 0.168 0.000 2.240 241 D HA 0.018 4.658 4.640 0.000 0.000 0.206 241 D C 0.140 176.525 176.300 0.142 0.000 0.963 241 D CA 1.000 55.088 54.000 0.146 0.000 0.863 241 D CB 0.567 41.459 40.800 0.153 0.000 0.973 241 D HN 0.724 nan 8.370 nan 0.000 0.501 242 E N -0.754 119.551 120.200 0.175 0.000 2.388 242 E HA 0.421 4.771 4.350 0.000 0.000 0.280 242 E C -1.317 175.406 176.600 0.206 0.000 1.019 242 E CA -0.852 55.644 56.400 0.160 0.000 0.806 242 E CB 1.712 31.512 29.700 0.167 0.000 1.246 242 E HN -0.041 nan 8.360 nan 0.000 0.443 243 I N 0.926 121.571 120.570 0.124 0.000 2.534 243 I HA 0.432 4.603 4.170 0.000 0.000 0.288 243 I C -1.607 174.529 176.117 0.031 0.000 1.077 243 I CA -0.672 60.726 61.300 0.163 0.000 1.051 243 I CB 1.475 39.554 38.000 0.132 0.000 1.234 243 I HN 0.500 nan 8.210 nan 0.000 0.425 244 K N 8.129 128.524 120.400 -0.008 0.000 2.182 244 K HA 0.695 5.015 4.320 0.000 0.000 0.262 244 K C -1.213 175.377 176.600 -0.016 0.000 0.957 244 K CA -0.723 55.483 56.287 -0.134 0.000 0.842 244 K CB 2.313 34.560 32.500 -0.421 0.000 1.099 244 K HN 0.568 nan 8.250 nan 0.000 0.438 245 M N 0.811 120.397 119.600 -0.023 0.000 2.518 245 M HA 0.246 4.726 4.480 0.000 0.000 0.300 245 M C -0.822 175.475 176.300 -0.004 0.000 1.175 245 M CA -0.711 54.596 55.300 0.011 0.000 0.890 245 M CB 2.529 35.143 32.600 0.024 0.000 1.710 245 M HN 0.420 nan 8.290 nan 0.000 0.453 246 S N 3.427 119.130 115.700 0.005 0.000 2.745 246 S HA 0.670 5.140 4.470 0.000 0.000 0.283 246 S C -1.445 173.155 174.600 -0.001 0.000 1.170 246 S CA -0.635 57.567 58.200 0.004 0.000 1.119 246 S CB 0.344 63.549 63.200 0.009 0.000 1.035 246 S HN 0.640 nan 8.310 nan 0.000 0.483 247 L N 6.976 128.199 121.223 -0.001 0.000 2.319 247 L HA 0.560 4.900 4.340 0.000 0.000 0.281 247 L C -2.257 174.606 176.870 -0.012 0.000 1.005 247 L CA -2.105 52.724 54.840 -0.018 0.000 0.828 247 L CB 2.052 44.106 42.059 -0.008 0.000 1.227 247 L HN 0.427 nan 8.230 nan 0.000 0.415 248 P HA 0.084 nan 4.420 nan 0.000 0.282 248 P C -1.025 176.235 177.300 -0.067 0.000 1.249 248 P CA -0.525 62.567 63.100 -0.014 0.000 0.806 248 P CB 1.284 32.883 31.700 -0.168 0.000 0.984 249 N N 2.899 121.556 118.700 -0.072 0.000 2.558 249 N HA 0.069 4.809 4.740 0.000 0.000 0.233 249 N C -0.388 174.939 175.510 -0.305 0.000 1.038 249 N CA -0.152 52.821 53.050 -0.130 0.000 0.934 249 N CB 0.086 38.525 38.487 -0.080 0.000 1.175 249 N HN 0.183 nan 8.380 nan 0.000 0.512 250 K N 3.312 123.592 120.400 -0.201 0.000 2.228 250 K HA 0.065 4.385 4.320 0.000 0.000 0.284 250 K C -0.310 176.236 176.600 -0.091 0.000 1.088 250 K CA -0.296 55.871 56.287 -0.200 0.000 0.941 250 K CB 0.002 32.443 32.500 -0.098 0.000 1.158 250 K HN 0.538 nan 8.250 nan 0.000 0.438 251 H N 1.928 120.896 119.070 -0.171 0.000 3.107 251 H HA -0.037 4.519 4.556 0.000 0.000 0.301 251 H C -0.358 174.639 175.328 -0.552 0.000 0.981 251 H CA 0.070 55.846 56.048 -0.453 0.000 1.443 251 H CB 0.168 29.457 29.762 -0.788 0.000 1.479 251 H HN 0.379 nan 8.280 nan 0.000 0.564 252 H N 3.546 122.388 119.070 -0.379 0.000 2.725 252 H HA 0.156 4.713 4.556 0.000 0.000 0.283 252 H C -0.784 174.543 175.328 -0.003 0.000 1.110 252 H CA -0.638 55.301 56.048 -0.181 0.000 1.289 252 H CB -0.191 29.441 29.762 -0.216 0.000 1.400 252 H HN 0.449 nan 8.280 nan 0.000 0.493 253 F N 2.369 122.487 119.950 0.280 0.000 2.467 253 F HA 0.074 4.601 4.527 0.000 0.000 0.362 253 F C 0.555 176.540 175.800 0.308 0.000 1.090 253 F CA -0.747 57.426 58.000 0.289 0.000 1.202 253 F CB 0.423 39.564 39.000 0.235 0.000 1.113 253 F HN 0.351 nan 8.300 nan 0.000 0.541 254 L N 5.416 126.850 121.223 0.351 0.000 2.456 254 L HA 0.235 4.575 4.340 0.000 0.000 0.277 254 L C -0.342 176.555 176.870 0.045 0.000 1.124 254 L CA 0.079 54.882 54.840 -0.063 0.000 0.880 254 L CB 0.002 42.021 42.059 -0.067 0.000 1.192 254 L HN 0.349 nan 8.230 nan 0.000 0.463 255 V N 4.270 124.188 119.914 0.007 0.000 2.655 255 V HA 0.029 4.149 4.120 0.000 0.000 0.300 255 V C 0.296 176.407 176.094 0.029 0.000 1.044 255 V CA -0.412 61.932 62.300 0.074 0.000 1.095 255 V CB 0.921 32.805 31.823 0.102 0.000 0.952 255 V HN 0.741 nan 8.190 nan 0.000 0.485 256 D N 4.054 124.468 120.400 0.023 0.000 2.336 256 D HA 0.212 4.852 4.640 0.000 0.000 0.249 256 D C 0.542 176.796 176.300 -0.076 0.000 1.213 256 D CA 0.093 54.070 54.000 -0.037 0.000 0.870 256 D CB 0.777 41.536 40.800 -0.069 0.000 1.076 256 D HN 0.463 nan 8.370 nan 0.000 0.483 257 L N 3.022 124.216 121.223 -0.048 0.000 2.640 257 L HA 0.096 4.436 4.340 0.000 0.000 0.230 257 L C 1.854 178.626 176.870 -0.163 0.000 1.123 257 L CA -0.140 54.701 54.840 0.003 0.000 0.900 257 L CB 0.060 42.210 42.059 0.152 0.000 1.146 257 L HN 0.366 nan 8.230 nan 0.000 0.484 258 Q N 1.514 121.202 119.800 -0.187 0.000 2.135 258 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 258 Q C -0.651 175.195 176.000 -0.258 0.000 0.981 258 Q CA 1.935 57.641 55.803 -0.161 0.000 0.856 258 Q CB -0.953 27.716 28.738 -0.115 0.000 0.902 258 Q HN 0.234 nan 8.270 nan 0.000 0.425 259 P HA -0.112 nan 4.420 nan 0.000 0.221 259 P C -0.093 176.951 177.300 -0.426 0.000 1.145 259 P CA 1.123 63.910 63.100 -0.522 0.000 0.795 259 P CB -0.059 31.196 31.700 -0.742 0.000 0.775 260 F N -2.634 117.311 119.950 -0.007 0.000 2.664 260 F HA 0.412 4.939 4.527 0.000 0.000 0.303 260 F C 1.558 177.355 175.800 -0.004 0.000 1.092 260 F CA -0.064 57.932 58.000 -0.006 0.000 1.305 260 F CB -0.302 38.694 39.000 -0.007 0.000 1.054 260 F HN -0.101 nan 8.300 nan 0.000 0.565 261 G N 1.030 109.864 108.800 0.056 0.000 2.147 261 G HA2 -0.255 3.705 3.960 0.000 0.000 0.244 261 G HA3 -0.255 3.705 3.960 0.000 0.000 0.244 261 G C -0.184 174.746 174.900 0.050 0.000 1.005 261 G CA -0.226 44.900 45.100 0.042 0.000 0.713 261 G HN 0.439 nan 8.290 nan 0.000 0.515 262 Q N 0.063 119.899 119.800 0.059 0.000 2.399 262 Q HA 0.544 4.884 4.340 0.000 0.000 0.276 262 Q C -0.551 175.466 176.000 0.028 0.000 1.098 262 Q CA -0.776 55.062 55.803 0.057 0.000 0.827 262 Q CB 1.827 30.624 28.738 0.099 0.000 1.386 262 Q HN 0.425 nan 8.270 nan 0.000 0.443 263 D N 0.065 120.479 120.400 0.023 0.000 2.437 263 D HA 0.225 4.865 4.640 0.000 0.000 0.259 263 D C -0.595 175.711 176.300 0.010 0.000 1.118 263 D CA -0.597 53.409 54.000 0.010 0.000 1.017 263 D CB 0.808 41.614 40.800 0.010 0.000 1.120 263 D HN 0.352 nan 8.370 nan 0.000 0.541 264 N N 0.063 118.760 118.700 -0.005 0.000 2.707 264 N HA 0.225 4.965 4.740 0.000 0.000 0.249 264 N C -2.685 172.806 175.510 -0.031 0.000 1.299 264 N CA -1.482 51.552 53.050 -0.028 0.000 0.769 264 N CB 1.275 39.726 38.487 -0.059 0.000 1.236 264 N HN 0.166 nan 8.380 nan 0.000 0.524 265 P HA 0.200 nan 4.420 nan 0.000 0.231 265 P C -0.828 176.497 177.300 0.041 0.000 1.756 265 P CA -0.016 63.097 63.100 0.022 0.000 0.990 265 P CB -0.524 31.196 31.700 0.032 0.000 1.973 266 N N 1.077 119.784 118.700 0.011 0.000 2.740 266 N HA -0.146 4.594 4.740 0.000 0.000 0.248 266 N C 0.437 176.053 175.510 0.175 0.000 1.062 266 N CA 0.929 54.037 53.050 0.096 0.000 0.704 266 N CB -1.346 37.276 38.487 0.226 0.000 0.968 266 N HN 0.549 nan 8.380 nan 0.000 0.547 267 E N -1.031 119.152 120.200 -0.028 0.000 2.354 267 E HA 0.136 4.486 4.350 0.000 0.000 0.203 267 E C 0.097 176.745 176.600 0.081 0.000 0.841 267 E CA 0.232 56.705 56.400 0.122 0.000 1.046 267 E CB 0.722 30.468 29.700 0.076 0.000 1.040 267 E HN 0.059 nan 8.360 nan 0.000 0.504 268 V N 2.736 122.530 119.914 -0.200 0.000 2.350 268 V HA 0.321 4.441 4.120 0.000 0.000 0.276 268 V C -0.894 175.016 176.094 -0.306 0.000 1.028 268 V CA -0.294 61.950 62.300 -0.092 0.000 0.860 268 V CB 0.207 32.017 31.823 -0.021 0.000 0.990 268 V HN 0.039 nan 8.190 nan 0.000 0.453 269 F N 3.462 123.513 119.950 0.169 0.000 2.563 269 F HA 0.513 5.040 4.527 0.000 0.000 0.316 269 F C -0.386 175.561 175.800 0.244 0.000 1.076 269 F CA -1.056 57.071 58.000 0.211 0.000 0.921 269 F CB 1.723 40.854 39.000 0.218 0.000 1.209 269 F HN 0.496 nan 8.300 nan 0.000 0.462 270 Y N 1.645 122.137 120.300 0.320 0.000 2.331 270 Y HA 0.723 5.273 4.550 0.000 0.000 0.338 270 Y C -0.729 175.251 175.900 0.134 0.000 0.976 270 Y CA -1.119 57.110 58.100 0.214 0.000 1.137 270 Y CB 1.060 39.660 38.460 0.232 0.000 1.172 270 Y HN 0.723 nan 8.280 nan 0.000 0.478 271 A N 6.054 128.717 122.820 -0.261 0.000 2.478 271 A HA 0.674 4.994 4.320 0.000 0.000 0.327 271 A C -0.016 177.166 177.584 -0.671 0.000 1.431 271 A CA -0.224 51.417 52.037 -0.660 0.000 1.014 271 A CB -0.703 17.956 19.000 -0.569 0.000 1.143 271 A HN 0.976 nan 8.150 nan 0.000 0.532 272 A N 2.201 124.540 122.820 -0.801 0.000 2.425 272 A HA 0.415 4.735 4.320 0.000 0.000 0.249 272 A C 0.610 178.098 177.584 -0.159 0.000 1.084 272 A CA -0.238 51.513 52.037 -0.478 0.000 0.781 272 A CB 0.208 19.161 19.000 -0.078 0.000 1.019 272 A HN 0.751 nan 8.150 nan 0.000 0.490 273 D N 0.738 121.129 120.400 -0.016 0.000 2.144 273 D HA 0.059 4.699 4.640 0.000 0.000 0.207 273 D C 0.521 176.880 176.300 0.099 0.000 0.970 273 D CA 1.282 55.291 54.000 0.014 0.000 0.853 273 D CB 0.136 40.966 40.800 0.049 0.000 1.007 273 D HN 0.622 nan 8.370 nan 0.000 0.469 274 R N 0.281 120.873 120.500 0.154 0.000 2.740 274 R HA 0.432 4.772 4.340 0.000 0.000 0.273 274 R C -2.248 174.154 176.300 0.170 0.000 0.998 274 R CA -1.243 54.983 56.100 0.209 0.000 0.900 274 R CB 2.098 32.505 30.300 0.178 0.000 1.223 274 R HN 0.024 nan 8.270 nan 0.000 0.466 275 P HA 0.257 nan 4.420 nan 0.000 0.279 275 P C -1.461 175.904 177.300 0.108 0.000 1.282 275 P CA -0.250 62.877 63.100 0.045 0.000 0.788 275 P CB 0.490 32.186 31.700 -0.008 0.000 1.139 276 Y N -4.030 116.235 120.300 -0.059 0.000 2.544 276 Y HA 0.638 5.188 4.550 0.000 0.000 0.342 276 Y C 0.017 175.812 175.900 -0.174 0.000 1.062 276 Y CA -1.496 56.440 58.100 -0.273 0.000 1.023 276 Y CB 0.499 38.792 38.460 -0.278 0.000 1.308 276 Y HN 0.544 nan 8.280 nan 0.000 0.457 277 G N 1.627 110.359 108.800 -0.113 0.000 2.527 277 G HA2 0.425 4.385 3.960 0.000 0.000 0.248 277 G HA3 0.425 4.385 3.960 0.000 0.000 0.248 277 G C -1.666 173.259 174.900 0.043 0.000 1.231 277 G CA -0.448 44.644 45.100 -0.015 0.000 0.838 277 G HN 0.760 nan 8.290 nan 0.000 0.570 278 L N 2.271 123.501 121.223 0.013 0.000 2.457 278 L HA 0.557 4.897 4.340 0.000 0.000 0.266 278 L C -1.215 175.663 176.870 0.013 0.000 0.979 278 L CA -0.752 54.121 54.840 0.055 0.000 0.857 278 L CB 1.488 43.581 42.059 0.058 0.000 1.213 278 L HN 0.307 nan 8.230 nan 0.000 0.418 279 I N 4.259 124.835 120.570 0.011 0.000 2.339 279 I HA 0.483 4.653 4.170 0.000 0.000 0.290 279 I C -0.183 175.938 176.117 0.007 0.000 0.994 279 I CA -0.101 61.201 61.300 0.002 0.000 1.191 279 I CB 1.588 39.586 38.000 -0.004 0.000 1.343 279 I HN 0.562 nan 8.210 nan 0.000 0.458 280 E N 5.169 125.370 120.200 0.002 0.000 2.317 280 E HA 0.919 5.269 4.350 0.000 0.000 0.270 280 E C -1.218 175.376 176.600 -0.011 0.000 0.885 280 E CA -1.216 55.180 56.400 -0.007 0.000 0.760 280 E CB 2.711 32.402 29.700 -0.016 0.000 1.227 280 E HN 0.604 nan 8.360 nan 0.000 0.434 281 A N 1.287 124.095 122.820 -0.020 0.000 2.597 281 A HA 0.630 4.950 4.320 0.000 0.000 0.292 281 A C -1.188 176.367 177.584 -0.048 0.000 1.057 281 A CA -0.751 51.275 52.037 -0.019 0.000 0.674 281 A CB 1.963 20.980 19.000 0.027 0.000 1.278 281 A HN 0.396 nan 8.150 nan 0.000 0.416 282 T N 2.155 116.676 114.554 -0.056 0.000 2.779 282 T HA 0.570 4.920 4.350 0.000 0.000 0.280 282 T C -0.505 174.184 174.700 -0.018 0.000 0.987 282 T CA -0.244 61.804 62.100 -0.086 0.000 0.966 282 T CB 0.593 69.371 68.868 -0.148 0.000 0.933 282 T HN 0.422 nan 8.240 nan 0.000 0.442 283 I N 4.799 125.360 120.570 -0.016 0.000 2.362 283 I HA 0.374 4.544 4.170 0.000 0.000 0.289 283 I C 0.236 176.355 176.117 0.003 0.000 0.994 283 I CA -0.746 60.551 61.300 -0.006 0.000 1.158 283 I CB 1.199 39.155 38.000 -0.074 0.000 1.315 283 I HN 0.744 nan 8.210 nan 0.000 0.451 284 Q N 4.999 124.814 119.800 0.025 0.000 2.528 284 Q HA 0.638 4.978 4.340 0.000 0.000 0.289 284 Q C -0.568 175.460 176.000 0.046 0.000 1.091 284 Q CA -1.163 54.666 55.803 0.043 0.000 0.797 284 Q CB 2.279 31.050 28.738 0.055 0.000 1.466 284 Q HN 0.447 nan 8.270 nan 0.000 0.436 285 R N 1.089 121.624 120.500 0.058 0.000 2.401 285 R HA 0.039 4.380 4.340 0.000 0.000 0.299 285 R C -0.321 176.013 176.300 0.058 0.000 1.064 285 R CA -0.002 56.131 56.100 0.055 0.000 1.000 285 R CB 0.666 31.006 30.300 0.066 0.000 0.973 285 R HN 0.695 nan 8.270 nan 0.000 0.438 286 E N 2.507 122.738 120.200 0.051 0.000 2.465 286 E HA -0.024 4.326 4.350 0.000 0.000 0.260 286 E C 0.552 177.183 176.600 0.051 0.000 0.980 286 E CA 1.260 57.690 56.400 0.051 0.000 0.927 286 E CB 0.351 30.079 29.700 0.046 0.000 0.934 286 E HN 0.886 nan 8.360 nan 0.000 0.459 287 G N 3.065 111.896 108.800 0.052 0.000 2.217 287 G HA2 -0.329 3.631 3.960 0.000 0.000 0.246 287 G HA3 -0.329 3.631 3.960 0.000 0.000 0.246 287 G C 0.259 175.196 174.900 0.063 0.000 0.990 287 G CA 0.345 45.476 45.100 0.052 0.000 0.627 287 G HN 0.842 nan 8.290 nan 0.000 0.522 288 S N 0.022 115.766 115.700 0.073 0.000 2.593 288 S HA 0.554 5.024 4.470 0.000 0.000 0.269 288 S C 0.536 175.197 174.600 0.102 0.000 1.334 288 S CA 0.216 58.471 58.200 0.092 0.000 1.015 288 S CB 1.450 64.713 63.200 0.105 0.000 0.912 288 S HN 0.768 nan 8.310 nan 0.000 0.541 289 R N 0.416 120.992 120.500 0.126 0.000 2.585 289 R HA 0.255 4.595 4.340 0.000 0.000 0.275 289 R C 0.842 177.234 176.300 0.153 0.000 1.018 289 R CA 0.577 56.760 56.100 0.139 0.000 1.072 289 R CB 0.017 30.424 30.300 0.179 0.000 0.953 289 R HN 0.873 nan 8.270 nan 0.000 0.419 290 A N 2.691 125.584 122.820 0.121 0.000 2.343 290 A HA 0.150 4.471 4.320 0.000 0.000 0.223 290 A C 0.778 178.436 177.584 0.123 0.000 1.214 290 A CA 0.829 52.928 52.037 0.103 0.000 0.900 290 A CB 0.166 19.202 19.000 0.059 0.000 0.942 290 A HN 0.887 nan 8.150 nan 0.000 0.507 291 D N -0.873 119.621 120.400 0.156 0.000 2.945 291 D HA 0.382 5.022 4.640 0.000 0.000 0.366 291 D C -0.161 176.270 176.300 0.219 0.000 1.352 291 D CA -0.504 53.598 54.000 0.170 0.000 0.810 291 D CB -0.724 40.132 40.800 0.093 0.000 1.170 291 D HN 0.597 nan 8.370 nan 0.000 0.461 292 H N 0.580 119.805 119.070 0.258 0.000 3.034 292 H HA 0.208 4.764 4.556 0.000 0.000 0.324 292 H C -1.478 173.936 175.328 0.142 0.000 1.015 292 H CA -0.503 55.650 56.048 0.175 0.000 1.429 292 H CB 1.654 31.498 29.762 0.136 0.000 1.429 292 H HN 0.040 nan 8.280 nan 0.000 0.585 293 P HA -0.186 nan 4.420 nan 0.000 0.219 293 P C 1.590 178.958 177.300 0.114 0.000 1.146 293 P CA 1.072 64.197 63.100 0.041 0.000 0.808 293 P CB 0.086 31.744 31.700 -0.070 0.000 0.779 294 I N -1.999 118.700 120.570 0.214 0.000 2.423 294 I HA -0.192 3.978 4.170 0.000 0.000 0.254 294 I C 1.198 177.214 176.117 -0.169 0.000 1.151 294 I CA 1.322 62.579 61.300 -0.072 0.000 1.421 294 I CB -0.163 37.648 38.000 -0.316 0.000 1.079 294 I HN 0.005 nan 8.210 nan 0.000 0.431 295 W N -0.079 121.270 121.300 0.082 0.000 2.937 295 W HA -0.004 4.656 4.660 0.000 0.000 0.245 295 W C 2.505 179.036 176.519 0.019 0.000 1.306 295 W CA 0.096 57.461 57.345 0.033 0.000 1.470 295 W CB -0.114 29.371 29.460 0.041 0.000 1.132 295 W HN 0.013 nan 8.180 nan 0.000 0.675 296 S N -0.149 115.669 115.700 0.196 0.000 2.425 296 S HA 0.013 4.483 4.470 0.000 0.000 0.225 296 S C 1.141 175.779 174.600 0.063 0.000 1.024 296 S CA 0.980 59.250 58.200 0.116 0.000 0.951 296 S CB -1.073 62.174 63.200 0.078 0.000 0.796 296 S HN 0.520 nan 8.310 nan 0.000 0.498 297 N N 0.000 118.717 118.700 0.029 0.000 1.763 297 N HA 0.000 4.740 4.740 0.000 0.000 0.220 297 N CA 0.000 53.040 53.050 -0.016 0.000 0.885 297 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 297 N HN 0.000 nan 8.380 nan 0.000 0.667