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 2i2t_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELVLKDAQS ALTVSETTFG RDFNEALVHQ VVVAYAAGAR QGTRAQKTRA DATA SEQUENCE EVTGSGKKPW RQKGTGRARS GSIKSPIWRS GGVTFAARPQ DHSQKVNKKM DATA SEQUENCE YRGALKSILS ELVRQDRLIV VEKFSVEAPK TKLLAQKLKD MALEDVLIIT DATA SEQUENCE GELDENLFLA ARNLHKVDVR DATGIDPVSL IAFDKVVMTA DAVKQVEEML DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 E N 1.746 121.934 120.200 -0.020 0.000 2.281 2 E HA 0.826 5.176 4.350 -0.000 0.000 0.262 2 E C -1.423 175.141 176.600 -0.061 0.000 0.933 2 E CA -0.608 55.767 56.400 -0.042 0.000 0.809 2 E CB 1.800 31.482 29.700 -0.030 0.000 1.242 2 E HN 0.491 nan 8.360 nan 0.000 0.418 3 L N 1.983 123.155 121.223 -0.085 0.000 2.372 3 L HA 0.336 4.676 4.340 -0.000 0.000 0.273 3 L C -0.851 175.980 176.870 -0.065 0.000 0.989 3 L CA -0.851 53.933 54.840 -0.093 0.000 0.841 3 L CB 1.356 43.317 42.059 -0.164 0.000 1.225 3 L HN 0.377 nan 8.230 nan 0.000 0.414 4 V N 4.895 124.782 119.914 -0.044 0.000 2.484 4 V HA -0.121 3.999 4.120 -0.000 0.000 0.276 4 V C 1.298 177.374 176.094 -0.030 0.000 0.976 4 V CA -0.015 62.267 62.300 -0.031 0.000 1.141 4 V CB -0.297 31.513 31.823 -0.021 0.000 0.975 4 V HN 0.485 nan 8.190 nan 0.000 0.466 5 L N 6.666 127.872 121.223 -0.028 0.000 2.827 5 L HA -0.037 4.303 4.340 -0.000 0.000 0.280 5 L C 1.348 178.212 176.870 -0.009 0.000 1.122 5 L CA 0.749 55.577 54.840 -0.021 0.000 1.044 5 L CB -0.768 41.281 42.059 -0.017 0.000 1.402 5 L HN 0.830 nan 8.230 nan 0.000 0.467 6 K N 2.155 122.552 120.400 -0.005 0.000 1.888 6 K HA -0.363 3.957 4.320 -0.000 0.000 0.114 6 K C 0.906 177.506 176.600 -0.000 0.000 1.252 6 K CA 2.499 58.789 56.287 0.005 0.000 0.446 6 K CB -0.435 32.076 32.500 0.019 0.000 0.566 6 K HN 0.871 nan 8.250 nan 0.000 0.937 7 D N -0.342 120.059 120.400 0.001 0.000 2.271 7 D HA 0.123 4.763 4.640 -0.000 0.000 0.206 7 D C 1.618 177.914 176.300 -0.006 0.000 0.967 7 D CA 1.136 55.134 54.000 -0.003 0.000 0.867 7 D CB -0.233 40.565 40.800 -0.003 0.000 0.960 7 D HN 0.559 nan 8.370 nan 0.000 0.509 8 A N 0.219 123.036 122.820 -0.006 0.000 2.042 8 A HA -0.236 4.084 4.320 -0.000 0.000 0.222 8 A C 1.201 178.780 177.584 -0.009 0.000 1.167 8 A CA 1.660 53.692 52.037 -0.007 0.000 0.649 8 A CB -0.888 18.108 19.000 -0.007 0.000 0.809 8 A HN 0.281 nan 8.150 nan 0.000 0.457 9 Q N -1.436 118.358 119.800 -0.009 0.000 2.420 9 Q HA -0.144 4.196 4.340 -0.000 0.000 0.359 9 Q C 0.093 176.086 176.000 -0.012 0.000 1.403 9 Q CA 0.973 56.770 55.803 -0.011 0.000 0.982 9 Q CB -1.712 27.021 28.738 -0.009 0.000 1.137 9 Q HN 0.478 nan 8.270 nan 0.000 0.317 10 S N 0.380 116.071 115.700 -0.015 0.000 2.820 10 S HA 0.656 5.126 4.470 -0.000 0.000 0.265 10 S C 0.314 174.902 174.600 -0.020 0.000 1.043 10 S CA 0.224 58.414 58.200 -0.015 0.000 1.245 10 S CB 0.880 64.072 63.200 -0.014 0.000 1.187 10 S HN 1.774 nan 8.310 nan 0.000 0.673 11 A N 1.356 124.161 122.820 -0.026 0.000 6.890 11 A HA -0.048 4.272 4.320 -0.000 0.000 0.242 11 A C 0.276 177.834 177.584 -0.043 0.000 2.184 11 A CA 0.654 52.671 52.037 -0.033 0.000 0.705 11 A CB -1.129 17.856 19.000 -0.025 0.000 0.983 11 A HN 0.418 nan 8.150 nan 0.000 0.384 12 L N -1.613 119.578 121.223 -0.053 0.000 2.718 12 L HA 0.247 4.587 4.340 -0.000 0.000 0.247 12 L C 0.912 177.751 176.870 -0.052 0.000 1.028 12 L CA 2.212 57.014 54.840 -0.064 0.000 1.031 12 L CB -0.924 41.070 42.059 -0.109 0.000 1.910 12 L HN 1.726 nan 8.230 nan 0.000 0.526 13 T N 0.265 114.789 114.554 -0.049 0.000 2.340 13 T HA -0.062 4.288 4.350 -0.000 0.000 0.534 13 T C 0.398 175.084 174.700 -0.024 0.000 0.845 13 T CA 0.718 62.801 62.100 -0.028 0.000 2.838 13 T CB -1.559 67.300 68.868 -0.014 0.000 1.755 13 T HN 0.270 nan 8.240 nan 0.000 0.500 14 V N -1.015 118.887 119.914 -0.019 0.000 5.707 14 V HA 0.951 5.071 4.120 -0.000 0.000 0.154 14 V C 0.730 176.864 176.094 0.067 0.000 1.079 14 V CA 0.450 62.760 62.300 0.018 0.000 1.339 14 V CB 1.335 33.150 31.823 -0.014 0.000 2.372 14 V HN 0.845 nan 8.190 nan 0.000 0.319 15 S N -0.897 114.879 115.700 0.128 0.000 2.614 15 S HA 0.362 4.832 4.470 -0.000 0.000 0.288 15 S C 0.236 174.909 174.600 0.121 0.000 1.137 15 S CA -0.230 58.037 58.200 0.112 0.000 0.992 15 S CB 1.643 64.910 63.200 0.113 0.000 1.026 15 S HN 0.702 nan 8.310 nan 0.000 0.486 16 E N 2.221 122.468 120.200 0.077 0.000 2.472 16 E HA -0.086 4.264 4.350 -0.000 0.000 0.200 16 E C 1.135 177.772 176.600 0.061 0.000 1.046 16 E CA 1.610 58.051 56.400 0.068 0.000 0.871 16 E CB 0.114 29.841 29.700 0.045 0.000 0.806 16 E HN 0.823 nan 8.360 nan 0.000 0.533 17 T N -2.538 112.049 114.554 0.055 0.000 2.990 17 T HA -0.091 4.259 4.350 -0.000 0.000 0.237 17 T C 2.168 176.869 174.700 0.002 0.000 1.009 17 T CA 0.968 63.085 62.100 0.027 0.000 1.195 17 T CB -0.831 68.047 68.868 0.017 0.000 0.885 17 T HN 0.192 nan 8.240 nan 0.000 0.424 18 T N 0.424 114.978 114.554 -0.001 0.000 2.684 18 T HA -0.053 4.297 4.350 -0.000 0.000 0.267 18 T C 1.100 175.637 174.700 -0.271 0.000 1.036 18 T CA 1.040 63.066 62.100 -0.122 0.000 1.148 18 T CB -0.799 68.025 68.868 -0.075 0.000 0.863 18 T HN 0.318 nan 8.240 nan 0.000 0.436 19 F N 1.228 121.179 119.950 0.002 0.000 2.708 19 F HA 0.588 5.115 4.527 0.000 0.000 0.300 19 F C 1.571 177.372 175.800 0.003 0.000 1.118 19 F CA -0.688 57.312 58.000 -0.000 0.000 1.307 19 F CB 1.037 40.036 39.000 -0.002 0.000 0.986 19 F HN 0.400 nan 8.300 nan 0.000 0.522 20 G N 0.097 108.964 108.800 0.113 0.000 4.658 20 G HA2 0.186 4.146 3.960 -0.000 0.000 0.279 20 G HA3 0.186 4.146 3.960 -0.000 0.000 0.279 20 G C -0.327 174.601 174.900 0.046 0.000 0.997 20 G CA -0.422 44.727 45.100 0.081 0.000 0.765 20 G HN 0.039 nan 8.290 nan 0.000 0.442 21 R N 1.681 122.198 120.500 0.027 0.000 2.312 21 R HA 0.440 4.780 4.340 -0.000 0.000 0.311 21 R C -0.220 176.109 176.300 0.048 0.000 1.004 21 R CA -0.560 55.553 56.100 0.023 0.000 0.902 21 R CB 0.551 30.849 30.300 -0.003 0.000 1.073 21 R HN 0.279 nan 8.270 nan 0.000 0.457 22 D N 3.141 123.573 120.400 0.054 0.000 2.382 22 D HA -0.013 4.627 4.640 -0.000 0.000 0.240 22 D C -0.290 176.098 176.300 0.147 0.000 1.146 22 D CA -0.273 53.779 54.000 0.087 0.000 0.897 22 D CB 0.286 41.125 40.800 0.064 0.000 1.197 22 D HN 0.291 nan 8.370 nan 0.000 0.432 23 F N 0.816 120.755 119.950 -0.018 0.000 2.589 23 F HA 0.117 4.644 4.527 -0.000 0.000 0.352 23 F C 0.790 176.579 175.800 -0.019 0.000 1.168 23 F CA -0.301 57.686 58.000 -0.022 0.000 1.353 23 F CB 0.178 39.168 39.000 -0.018 0.000 1.116 23 F HN 0.631 nan 8.300 nan 0.000 0.608 24 N N 3.111 121.464 118.700 -0.579 0.000 2.703 24 N HA 0.059 4.799 4.740 -0.000 0.000 0.283 24 N C 0.831 175.868 175.510 -0.789 0.000 1.851 24 N CA -0.085 52.671 53.050 -0.491 0.000 0.826 24 N CB 0.104 38.445 38.487 -0.243 0.000 1.239 24 N HN 0.822 nan 8.380 nan 0.000 0.495 25 E N 1.110 120.651 120.200 -1.098 0.000 2.197 25 E HA -0.316 4.034 4.350 -0.000 0.000 0.205 25 E C 1.615 178.021 176.600 -0.324 0.000 1.029 25 E CA 2.111 58.039 56.400 -0.786 0.000 0.828 25 E CB 0.066 29.562 29.700 -0.339 0.000 0.737 25 E HN 0.659 nan 8.360 nan 0.000 0.464 26 A N 0.453 123.135 122.820 -0.230 0.000 1.873 26 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 26 A C 2.115 179.658 177.584 -0.068 0.000 1.186 26 A CA 1.350 53.329 52.037 -0.096 0.000 0.616 26 A CB -0.682 18.271 19.000 -0.079 0.000 0.823 26 A HN 0.381 nan 8.150 nan 0.000 0.442 27 L N 0.692 121.841 121.223 -0.123 0.000 1.994 27 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 27 L C 2.623 179.457 176.870 -0.060 0.000 1.071 27 L CA 2.646 57.436 54.840 -0.083 0.000 0.745 27 L CB -0.762 41.237 42.059 -0.100 0.000 0.892 27 L HN 0.369 nan 8.230 nan 0.000 0.431 28 V N -2.364 117.490 119.914 -0.100 0.000 2.287 28 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 28 V C 1.887 177.999 176.094 0.030 0.000 1.053 28 V CA 1.827 64.112 62.300 -0.024 0.000 1.027 28 V CB -1.676 30.159 31.823 0.021 0.000 0.646 28 V HN 0.645 nan 8.190 nan 0.000 0.447 29 H N 0.812 119.851 119.070 -0.050 0.000 3.680 29 H HA 0.326 4.882 4.556 -0.000 0.000 0.204 29 H C 1.091 176.414 175.328 -0.008 0.000 1.738 29 H CA 0.978 57.016 56.048 -0.017 0.000 1.409 29 H CB -0.424 29.323 29.762 -0.025 0.000 1.730 29 H HN 0.742 nan 8.280 nan 0.000 0.684 30 Q N 0.538 120.260 119.800 -0.130 0.000 2.015 30 Q HA -0.057 4.283 4.340 -0.000 0.000 0.167 30 Q C 0.574 176.556 176.000 -0.030 0.000 0.695 30 Q CA 0.618 56.362 55.803 -0.098 0.000 0.805 30 Q CB -0.049 28.671 28.738 -0.031 0.000 1.201 30 Q HN 0.343 nan 8.270 nan 0.000 0.370 31 V N 1.905 121.829 119.914 0.018 0.000 2.379 31 V HA -0.129 3.991 4.120 -0.000 0.000 0.245 31 V C 2.349 178.517 176.094 0.124 0.000 1.044 31 V CA 1.797 64.158 62.300 0.102 0.000 1.036 31 V CB -0.220 31.676 31.823 0.122 0.000 0.664 31 V HN 0.499 nan 8.190 nan 0.000 0.453 32 V N -1.548 118.398 119.914 0.052 0.000 2.548 32 V HA -0.066 4.054 4.120 -0.000 0.000 0.249 32 V C 2.149 178.265 176.094 0.037 0.000 1.055 32 V CA 1.703 64.032 62.300 0.049 0.000 1.065 32 V CB -0.435 31.391 31.823 0.005 0.000 0.681 32 V HN 0.286 nan 8.190 nan 0.000 0.462 33 V N 1.059 120.934 119.914 -0.065 0.000 2.548 33 V HA -0.005 4.115 4.120 -0.000 0.000 0.249 33 V C 3.035 179.113 176.094 -0.027 0.000 1.055 33 V CA 1.863 64.094 62.300 -0.116 0.000 1.065 33 V CB -0.969 30.677 31.823 -0.295 0.000 0.681 33 V HN 0.654 nan 8.190 nan 0.000 0.462 34 A N -1.052 121.775 122.820 0.013 0.000 1.898 34 A HA -0.153 4.167 4.320 -0.000 0.000 0.214 34 A C 2.133 179.750 177.584 0.055 0.000 1.183 34 A CA 1.268 53.322 52.037 0.028 0.000 0.622 34 A CB -0.660 18.361 19.000 0.035 0.000 0.824 34 A HN 0.536 nan 8.150 nan 0.000 0.444 35 Y N 0.820 121.119 120.300 -0.002 0.000 2.224 35 Y HA -0.097 4.453 4.550 0.000 0.000 0.289 35 Y C 2.648 178.542 175.900 -0.010 0.000 1.146 35 Y CA 0.972 59.077 58.100 0.008 0.000 1.182 35 Y CB -0.404 38.080 38.460 0.040 0.000 0.983 35 Y HN 0.323 nan 8.280 nan 0.000 0.524 36 A N 0.680 123.613 122.820 0.188 0.000 1.883 36 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 36 A C 1.825 179.417 177.584 0.012 0.000 1.186 36 A CA 1.289 53.383 52.037 0.095 0.000 0.624 36 A CB -1.493 17.531 19.000 0.039 0.000 0.822 36 A HN 0.477 nan 8.150 nan 0.000 0.444 37 A N -3.029 119.787 122.820 -0.007 0.000 2.260 37 A HA 0.477 4.797 4.320 -0.000 0.000 0.278 37 A C 1.968 179.514 177.584 -0.063 0.000 1.269 37 A CA 0.502 52.520 52.037 -0.032 0.000 0.824 37 A CB -0.797 18.206 19.000 0.004 0.000 1.238 37 A HN 2.044 nan 8.150 nan 0.000 0.507 38 G N -1.667 107.108 108.800 -0.041 0.000 2.674 38 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.236 38 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.236 38 G C 1.481 176.325 174.900 -0.094 0.000 1.178 38 G CA 1.611 46.667 45.100 -0.072 0.000 0.721 38 G HN 2.009 nan 8.290 nan 0.000 0.515 39 A N 0.470 123.220 122.820 -0.116 0.000 2.168 39 A HA 0.306 4.626 4.320 -0.000 0.000 0.215 39 A C 1.539 179.078 177.584 -0.075 0.000 1.152 39 A CA 1.190 53.170 52.037 -0.095 0.000 0.716 39 A CB -0.137 18.822 19.000 -0.068 0.000 0.794 39 A HN 0.379 nan 8.150 nan 0.000 0.465 40 R N 1.136 121.578 120.500 -0.095 0.000 2.421 40 R HA 0.071 4.411 4.340 -0.000 0.000 0.305 40 R C 0.076 176.324 176.300 -0.087 0.000 1.039 40 R CA 0.181 56.188 56.100 -0.154 0.000 1.003 40 R CB 0.159 30.254 30.300 -0.341 0.000 0.959 40 R HN 0.697 nan 8.270 nan 0.000 0.427 41 Q N 2.041 121.798 119.800 -0.072 0.000 2.241 41 Q HA 0.339 4.679 4.340 -0.000 0.000 0.254 41 Q C 0.391 176.399 176.000 0.014 0.000 0.917 41 Q CA -0.386 55.408 55.803 -0.016 0.000 0.919 41 Q CB 1.373 30.101 28.738 -0.016 0.000 1.237 41 Q HN 0.722 nan 8.270 nan 0.000 0.434 42 G N 1.424 110.264 108.800 0.066 0.000 2.937 42 G HA2 0.056 4.016 3.960 -0.000 0.000 0.160 42 G HA3 0.056 4.016 3.960 -0.000 0.000 0.160 42 G C -0.326 174.608 174.900 0.056 0.000 1.863 42 G CA 0.494 45.656 45.100 0.102 0.000 0.941 42 G HN 1.305 nan 8.290 nan 0.000 0.419 43 T N -2.018 112.561 114.554 0.042 0.000 1.654 43 T HA -0.155 4.195 4.350 -0.000 0.000 0.631 43 T C -0.259 174.459 174.700 0.029 0.000 0.940 43 T CA 0.981 63.098 62.100 0.028 0.000 3.353 43 T CB -1.489 67.390 68.868 0.018 0.000 1.933 43 T HN 0.783 nan 8.240 nan 0.000 0.395 44 R N 1.850 122.368 120.500 0.029 0.000 2.651 44 R HA 0.749 5.089 4.340 -0.000 0.000 0.278 44 R C 1.000 177.314 176.300 0.023 0.000 1.010 44 R CA -0.483 55.635 56.100 0.029 0.000 0.896 44 R CB 1.981 32.305 30.300 0.040 0.000 1.211 44 R HN 0.746 nan 8.270 nan 0.000 0.456 45 A N 1.816 124.648 122.820 0.020 0.000 3.488 45 A HA 0.095 4.415 4.320 -0.000 0.000 0.147 45 A C -0.583 177.013 177.584 0.020 0.000 1.216 45 A CA 0.597 52.644 52.037 0.017 0.000 0.998 45 A CB -0.031 18.978 19.000 0.014 0.000 1.066 45 A HN 0.651 nan 8.150 nan 0.000 0.548 46 Q N -1.332 118.479 119.800 0.018 0.000 2.698 46 Q HA -0.086 4.254 4.340 -0.000 0.000 0.196 46 Q C -1.281 174.728 176.000 0.015 0.000 1.408 46 Q CA 0.783 56.598 55.803 0.020 0.000 0.519 46 Q CB -1.262 27.495 28.738 0.031 0.000 0.672 46 Q HN 0.712 nan 8.270 nan 0.000 0.319 47 K N 1.937 122.342 120.400 0.008 0.000 2.367 47 K HA 0.394 4.714 4.320 -0.000 0.000 0.263 47 K C 0.741 177.338 176.600 -0.005 0.000 1.000 47 K CA -0.173 56.115 56.287 0.002 0.000 0.891 47 K CB 1.391 33.890 32.500 -0.000 0.000 1.117 47 K HN 0.698 nan 8.250 nan 0.000 0.443 48 T N -0.361 114.190 114.554 -0.004 0.000 2.663 48 T HA -0.050 4.300 4.350 -0.000 0.000 0.325 48 T C 1.381 176.063 174.700 -0.031 0.000 1.059 48 T CA -0.078 62.013 62.100 -0.016 0.000 1.039 48 T CB 0.610 69.475 68.868 -0.006 0.000 0.996 48 T HN 0.780 nan 8.240 nan 0.000 0.539 49 R N 0.470 120.940 120.500 -0.050 0.000 2.241 49 R HA 0.085 4.425 4.340 -0.000 0.000 0.224 49 R C 2.159 178.426 176.300 -0.055 0.000 1.101 49 R CA 1.153 57.215 56.100 -0.062 0.000 0.995 49 R CB -0.736 29.510 30.300 -0.089 0.000 0.870 49 R HN 0.640 nan 8.270 nan 0.000 0.463 50 A N 1.025 123.820 122.820 -0.041 0.000 2.081 50 A HA 0.039 4.359 4.320 -0.000 0.000 0.214 50 A C 1.688 179.257 177.584 -0.025 0.000 1.158 50 A CA 0.295 52.311 52.037 -0.034 0.000 0.724 50 A CB 0.060 19.044 19.000 -0.026 0.000 0.826 50 A HN 0.250 nan 8.150 nan 0.000 0.463 51 E N 0.451 120.639 120.200 -0.020 0.000 2.008 51 E HA -0.027 4.323 4.350 -0.000 0.000 0.191 51 E C 0.712 177.303 176.600 -0.015 0.000 0.986 51 E CA 0.498 56.890 56.400 -0.013 0.000 0.807 51 E CB -0.973 28.722 29.700 -0.008 0.000 0.766 51 E HN 0.264 nan 8.360 nan 0.000 0.450 52 V N 3.138 123.042 119.914 -0.017 0.000 2.902 52 V HA -0.136 3.984 4.120 -0.000 0.000 0.297 52 V C 0.924 177.007 176.094 -0.017 0.000 1.230 52 V CA 1.042 63.333 62.300 -0.015 0.000 1.344 52 V CB -0.204 31.609 31.823 -0.017 0.000 0.889 52 V HN 0.402 nan 8.190 nan 0.000 0.515 53 T N 2.313 116.860 114.554 -0.012 0.000 2.889 53 T HA 0.715 5.065 4.350 -0.000 0.000 0.291 53 T C 0.316 175.008 174.700 -0.014 0.000 0.995 53 T CA 0.205 62.298 62.100 -0.012 0.000 1.092 53 T CB 1.624 70.488 68.868 -0.007 0.000 0.954 53 T HN 1.424 nan 8.240 nan 0.000 0.506 54 G N 0.984 109.773 108.800 -0.018 0.000 2.552 54 G HA2 0.449 4.409 3.960 -0.000 0.000 0.137 54 G HA3 0.449 4.409 3.960 -0.000 0.000 0.137 54 G C -0.968 173.917 174.900 -0.025 0.000 1.135 54 G CA -0.128 44.960 45.100 -0.021 0.000 1.047 54 G HN 1.220 nan 8.290 nan 0.000 0.501 55 S N -0.862 114.816 115.700 -0.036 0.000 2.536 55 S HA 0.583 5.053 4.470 -0.000 0.000 0.287 55 S C 1.133 175.697 174.600 -0.059 0.000 1.101 55 S CA 0.791 58.968 58.200 -0.038 0.000 0.950 55 S CB 1.390 64.572 63.200 -0.030 0.000 1.056 55 S HN 1.802 nan 8.310 nan 0.000 0.481 56 G N 2.575 111.345 108.800 -0.051 0.000 2.679 56 G HA2 0.018 3.978 3.960 -0.000 0.000 0.212 56 G HA3 0.018 3.978 3.960 -0.000 0.000 0.212 56 G C 0.591 175.446 174.900 -0.074 0.000 1.137 56 G CA 0.184 45.247 45.100 -0.063 0.000 0.787 56 G HN 0.725 nan 8.290 nan 0.000 0.534 57 K N 0.039 120.401 120.400 -0.062 0.000 2.285 57 K HA 0.217 4.537 4.320 -0.000 0.000 0.255 57 K C -0.523 175.990 176.600 -0.145 0.000 1.000 57 K CA 0.239 56.491 56.287 -0.059 0.000 0.887 57 K CB 0.248 32.731 32.500 -0.029 0.000 0.997 57 K HN -0.085 nan 8.250 nan 0.000 0.510 58 K N 2.608 122.902 120.400 -0.177 0.000 2.579 58 K HA 0.307 4.627 4.320 -0.000 0.000 0.250 58 K C -2.657 173.728 176.600 -0.358 0.000 0.952 58 K CA -1.887 54.123 56.287 -0.461 0.000 0.857 58 K CB 1.627 33.560 32.500 -0.945 0.000 1.123 58 K HN 0.316 nan 8.250 nan 0.000 0.433 59 P HA -0.053 nan 4.420 nan 0.000 0.256 59 P C -0.571 176.709 177.300 -0.034 0.000 1.189 59 P CA 0.312 63.376 63.100 -0.061 0.000 0.808 59 P CB 0.176 31.878 31.700 0.003 0.000 0.793 60 W N 2.176 123.489 121.300 0.021 0.000 2.656 60 W HA 0.307 4.967 4.660 -0.000 0.000 0.641 60 W C 1.173 177.705 176.519 0.021 0.000 1.884 60 W CA -0.693 56.660 57.345 0.014 0.000 0.933 60 W CB 0.377 29.836 29.460 -0.001 0.000 3.298 60 W HN -0.004 nan 8.180 nan 0.000 0.700 61 R N 0.124 120.814 120.500 0.316 0.000 3.415 61 R HA -0.259 4.081 4.340 -0.000 0.000 0.433 61 R C 0.979 177.213 176.300 -0.109 0.000 0.524 61 R CA 1.774 57.898 56.100 0.040 0.000 1.484 61 R CB -1.888 28.469 30.300 0.095 0.000 2.053 61 R HN 0.732 nan 8.270 nan 0.000 0.346 62 Q N 0.273 120.048 119.800 -0.042 0.000 2.363 62 Q HA -0.314 4.026 4.340 -0.000 0.000 0.409 62 Q C -0.852 175.125 176.000 -0.039 0.000 1.118 62 Q CA 3.095 58.790 55.803 -0.180 0.000 0.966 62 Q CB -0.762 27.487 28.738 -0.816 0.000 1.795 62 Q HN 0.562 nan 8.270 nan 0.000 0.941 63 K N 0.406 120.735 120.400 -0.117 0.000 2.185 63 K HA 0.431 4.751 4.320 -0.000 0.000 0.271 63 K C 0.836 177.418 176.600 -0.029 0.000 1.013 63 K CA 0.156 56.410 56.287 -0.054 0.000 0.943 63 K CB 1.121 33.576 32.500 -0.074 0.000 0.998 63 K HN 0.775 nan 8.250 nan 0.000 0.468 64 G N 1.036 109.833 108.800 -0.005 0.000 2.611 64 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.208 64 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.208 64 G C 0.335 175.249 174.900 0.023 0.000 1.201 64 G CA 0.152 45.254 45.100 0.003 0.000 0.739 64 G HN 0.713 nan 8.290 nan 0.000 0.528 65 T N 1.655 116.234 114.554 0.041 0.000 2.799 65 T HA 0.491 4.841 4.350 -0.000 0.000 0.296 65 T C 1.795 176.532 174.700 0.061 0.000 0.947 65 T CA 0.854 62.989 62.100 0.059 0.000 1.141 65 T CB 0.876 69.800 68.868 0.094 0.000 0.891 65 T HN 1.419 nan 8.240 nan 0.000 0.533 66 G N 4.647 113.476 108.800 0.047 0.000 2.564 66 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.217 66 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.217 66 G C 0.738 175.671 174.900 0.054 0.000 1.120 66 G CA 0.704 45.829 45.100 0.042 0.000 0.752 66 G HN 0.929 nan 8.290 nan 0.000 0.558 67 R N -0.590 119.955 120.500 0.075 0.000 2.541 67 R HA 0.709 5.049 4.340 -0.000 0.000 0.263 67 R C 0.108 176.482 176.300 0.123 0.000 1.112 67 R CA -0.090 56.065 56.100 0.091 0.000 1.170 67 R CB 0.669 31.032 30.300 0.105 0.000 1.167 67 R HN -0.031 nan 8.270 nan 0.000 0.582 68 A N 1.409 124.314 122.820 0.142 0.000 2.302 68 A HA 0.335 4.655 4.320 -0.000 0.000 0.285 68 A C 0.492 178.219 177.584 0.238 0.000 1.105 68 A CA -0.775 51.364 52.037 0.169 0.000 0.816 68 A CB 0.426 19.517 19.000 0.153 0.000 1.067 68 A HN 0.876 nan 8.150 nan 0.000 0.489 69 R N 1.141 121.784 120.500 0.239 0.000 2.442 69 R HA -0.304 4.036 4.340 -0.000 0.000 0.192 69 R C 0.809 177.253 176.300 0.241 0.000 0.989 69 R CA 2.129 58.423 56.100 0.323 0.000 0.362 69 R CB -1.943 28.480 30.300 0.204 0.000 0.682 69 R HN 2.090 nan 8.270 nan 0.000 0.252 70 S N -0.981 114.696 115.700 -0.037 0.000 3.080 70 S HA -0.030 4.440 4.470 -0.000 0.000 0.790 70 S C 0.441 174.491 174.600 -0.916 0.000 0.736 70 S CA 1.058 59.024 58.200 -0.389 0.000 1.493 70 S CB -0.946 62.251 63.200 -0.005 0.000 1.047 70 S HN 0.903 nan 8.310 nan 0.000 0.709 71 G N 3.277 111.546 108.800 -0.885 0.000 2.894 71 G HA2 0.355 4.315 3.960 -0.000 0.000 0.202 71 G HA3 0.355 4.315 3.960 -0.000 0.000 0.202 71 G C 1.009 175.480 174.900 -0.714 0.000 1.130 71 G CA 0.963 45.528 45.100 -0.892 0.000 0.820 71 G HN 1.186 nan 8.290 nan 0.000 0.647 72 S N -0.710 114.606 115.700 -0.640 0.000 2.371 72 S HA 0.475 4.945 4.470 -0.000 0.000 0.159 72 S C 1.141 175.424 174.600 -0.528 0.000 1.281 72 S CA 1.158 59.063 58.200 -0.492 0.000 2.161 72 S CB 0.121 63.085 63.200 -0.392 0.000 0.406 72 S HN 0.649 nan 8.310 nan 0.000 0.374 73 I N -1.307 118.958 120.570 -0.508 0.000 3.225 73 I HA 0.094 4.264 4.170 -0.000 0.000 0.382 73 I C -1.172 174.866 176.117 -0.133 0.000 0.780 73 I CA 0.044 61.147 61.300 -0.328 0.000 0.981 73 I CB -0.502 37.420 38.000 -0.129 0.000 3.547 73 I HN 0.444 nan 8.210 nan 0.000 0.963 74 K N 0.858 121.141 120.400 -0.195 0.000 3.012 74 K HA 0.397 4.717 4.320 -0.000 0.000 0.207 74 K C -0.169 176.355 176.600 -0.128 0.000 1.130 74 K CA -0.119 56.114 56.287 -0.090 0.000 1.021 74 K CB 0.978 33.428 32.500 -0.084 0.000 0.736 74 K HN 0.096 nan 8.250 nan 0.000 0.448 75 S N 2.576 118.155 115.700 -0.201 0.000 2.681 75 S HA 0.169 4.639 4.470 -0.000 0.000 0.313 75 S C -2.228 172.361 174.600 -0.018 0.000 1.137 75 S CA -1.129 56.948 58.200 -0.204 0.000 1.045 75 S CB 0.246 63.158 63.200 -0.481 0.000 1.208 75 S HN 0.077 nan 8.310 nan 0.000 0.523 76 P HA -0.173 nan 4.420 nan 0.000 0.050 76 P C 0.417 177.732 177.300 0.025 0.000 0.808 76 P CA 1.154 64.236 63.100 -0.030 0.000 1.000 76 P CB -0.890 30.738 31.700 -0.120 0.000 1.827 77 I N -9.400 111.249 120.570 0.131 0.000 5.143 77 I HA 0.180 4.350 4.170 -0.000 0.000 0.390 77 I C 0.237 176.501 176.117 0.244 0.000 1.080 77 I CA -0.456 60.943 61.300 0.165 0.000 1.551 77 I CB 0.050 38.172 38.000 0.203 0.000 2.242 77 I HN -0.135 nan 8.210 nan 0.000 0.724 78 W N 4.323 125.590 121.300 -0.056 0.000 2.272 78 W HA 0.317 4.977 4.660 -0.000 0.000 0.318 78 W C 1.679 178.172 176.519 -0.044 0.000 1.255 78 W CA -0.335 56.979 57.345 -0.052 0.000 1.200 78 W CB 1.073 30.495 29.460 -0.063 0.000 1.170 78 W HN 0.136 nan 8.180 nan 0.000 0.549 79 R N 1.688 122.167 120.500 -0.035 0.000 2.317 79 R HA -0.234 4.106 4.340 -0.000 0.000 0.222 79 R C 0.483 176.799 176.300 0.026 0.000 1.087 79 R CA 1.688 57.768 56.100 -0.035 0.000 0.840 79 R CB -0.965 29.283 30.300 -0.087 0.000 0.874 79 R HN 0.329 nan 8.270 nan 0.000 0.418 80 S N -0.699 115.029 115.700 0.047 0.000 2.545 80 S HA 0.449 4.919 4.470 -0.000 0.000 0.275 80 S C -0.103 174.531 174.600 0.057 0.000 1.299 80 S CA 0.034 58.260 58.200 0.043 0.000 1.048 80 S CB 1.378 64.599 63.200 0.035 0.000 0.938 80 S HN 0.784 nan 8.310 nan 0.000 0.496 81 G N 1.181 110.000 108.800 0.032 0.000 2.870 81 G HA2 0.255 4.215 3.960 -0.000 0.000 0.685 81 G HA3 0.255 4.215 3.960 -0.000 0.000 0.685 81 G C 0.407 175.320 174.900 0.023 0.000 1.556 81 G CA -0.172 44.940 45.100 0.021 0.000 1.042 81 G HN 1.481 nan 8.290 nan 0.000 0.592 82 G N -1.191 107.608 108.800 -0.000 0.000 1.927 82 G HA2 0.513 4.473 3.960 -0.000 0.000 0.076 82 G HA3 0.513 4.473 3.960 -0.000 0.000 0.076 82 G C 0.376 175.254 174.900 -0.038 0.000 0.850 82 G CA 1.222 46.312 45.100 -0.017 0.000 1.089 82 G HN 2.521 nan 8.290 nan 0.000 0.317 83 V N 1.595 121.486 119.914 -0.039 0.000 3.865 83 V HA -0.224 3.896 4.120 -0.000 0.000 0.463 83 V C 1.714 177.738 176.094 -0.117 0.000 0.682 83 V CA 1.550 63.820 62.300 -0.050 0.000 1.913 83 V CB -2.037 29.776 31.823 -0.018 0.000 2.326 83 V HN 1.246 nan 8.190 nan 0.000 0.496 84 T N 3.914 118.342 114.554 -0.209 0.000 2.516 84 T HA -0.130 4.220 4.350 -0.000 0.000 0.261 84 T C 0.416 174.784 174.700 -0.554 0.000 1.130 84 T CA 2.513 64.317 62.100 -0.492 0.000 1.193 84 T CB -0.157 68.266 68.868 -0.742 0.000 0.864 84 T HN 0.517 nan 8.240 nan 0.000 0.410 85 F N 1.541 121.493 119.950 0.003 0.000 2.310 85 F HA 0.640 5.167 4.527 0.000 0.000 0.365 85 F C 0.381 176.182 175.800 0.001 0.000 1.080 85 F CA -1.802 56.198 58.000 0.000 0.000 1.187 85 F CB -0.093 38.907 39.000 0.000 0.000 1.465 85 F HN 0.122 nan 8.300 nan 0.000 0.496 86 A N 2.208 125.096 122.820 0.114 0.000 2.522 86 A HA 0.576 4.896 4.320 -0.000 0.000 0.256 86 A C 0.692 178.322 177.584 0.077 0.000 1.086 86 A CA -0.045 52.035 52.037 0.071 0.000 0.763 86 A CB -0.309 18.712 19.000 0.036 0.000 1.024 86 A HN 0.820 nan 8.150 nan 0.000 0.502 87 A N 3.789 126.649 122.820 0.066 0.000 2.386 87 A HA 0.624 4.944 4.320 -0.000 0.000 0.246 87 A C 0.795 178.401 177.584 0.038 0.000 1.089 87 A CA 0.121 52.190 52.037 0.053 0.000 0.790 87 A CB 0.307 19.337 19.000 0.051 0.000 1.042 87 A HN 0.929 nan 8.150 nan 0.000 0.497 88 R N -0.387 120.130 120.500 0.028 0.000 2.795 88 R HA 0.418 4.758 4.340 -0.000 0.000 0.268 88 R C -2.982 173.328 176.300 0.018 0.000 1.041 88 R CA -1.951 54.161 56.100 0.020 0.000 0.927 88 R CB 1.106 31.414 30.300 0.013 0.000 1.235 88 R HN 0.416 nan 8.270 nan 0.000 0.463 89 P HA -0.051 nan 4.420 nan 0.000 0.262 89 P C -0.965 176.338 177.300 0.004 0.000 1.182 89 P CA 0.575 63.687 63.100 0.020 0.000 0.761 89 P CB 0.545 32.253 31.700 0.013 0.000 0.795 90 Q N 1.418 121.229 119.800 0.018 0.000 2.495 90 Q HA 0.508 4.848 4.340 -0.000 0.000 0.283 90 Q C -1.090 174.878 176.000 -0.053 0.000 1.097 90 Q CA -0.697 55.067 55.803 -0.066 0.000 0.836 90 Q CB 1.865 30.496 28.738 -0.179 0.000 1.426 90 Q HN 0.305 nan 8.270 nan 0.000 0.459 91 D N -0.175 120.116 120.400 -0.182 0.000 2.476 91 D HA 0.253 4.893 4.640 -0.000 0.000 0.251 91 D C -1.393 174.802 176.300 -0.176 0.000 1.291 91 D CA -0.337 53.616 54.000 -0.077 0.000 0.939 91 D CB 0.554 41.321 40.800 -0.055 0.000 1.221 91 D HN 0.430 nan 8.370 nan 0.000 0.567 92 H N 1.374 120.426 119.070 -0.030 0.000 2.557 92 H HA 0.408 4.964 4.556 -0.000 0.000 0.236 92 H C -0.362 174.941 175.328 -0.042 0.000 1.676 92 H CA -0.431 55.597 56.048 -0.032 0.000 1.197 92 H CB 0.265 30.010 29.762 -0.029 0.000 1.604 92 H HN 0.019 nan 8.280 nan 0.000 0.509 93 S N 1.970 117.687 115.700 0.028 0.000 2.420 93 S HA 0.205 4.675 4.470 -0.000 0.000 0.313 93 S C 0.183 174.773 174.600 -0.017 0.000 1.079 93 S CA -0.820 57.377 58.200 -0.005 0.000 1.104 93 S CB 0.688 63.873 63.200 -0.025 0.000 0.969 93 S HN 0.497 nan 8.310 nan 0.000 0.471 94 Q N 2.042 121.832 119.800 -0.016 0.000 2.256 94 Q HA 0.344 4.684 4.340 -0.000 0.000 0.232 94 Q C 0.945 176.929 176.000 -0.027 0.000 0.965 94 Q CA -0.697 55.096 55.803 -0.017 0.000 0.908 94 Q CB 1.232 29.966 28.738 -0.008 0.000 1.209 94 Q HN 0.486 nan 8.270 nan 0.000 0.489 95 K N -0.040 120.347 120.400 -0.022 0.000 2.029 95 K HA 0.018 4.338 4.320 -0.000 0.000 0.205 95 K C -0.298 176.287 176.600 -0.024 0.000 1.042 95 K CA 0.605 56.876 56.287 -0.027 0.000 0.949 95 K CB 0.255 32.743 32.500 -0.020 0.000 0.740 95 K HN 0.460 nan 8.250 nan 0.000 0.442 96 V N 2.300 122.213 119.914 -0.002 0.000 3.964 96 V HA -0.224 3.896 4.120 -0.000 0.000 0.444 96 V C -0.725 175.382 176.094 0.022 0.000 0.680 96 V CA 0.217 62.532 62.300 0.024 0.000 1.854 96 V CB -1.965 29.881 31.823 0.038 0.000 2.264 96 V HN 0.503 nan 8.190 nan 0.000 0.491 97 N N 3.752 122.469 118.700 0.030 0.000 2.353 97 N HA 0.043 4.783 4.740 -0.000 0.000 0.248 97 N C 1.145 176.689 175.510 0.056 0.000 1.240 97 N CA 0.307 53.374 53.050 0.028 0.000 0.862 97 N CB 0.554 39.055 38.487 0.024 0.000 1.086 97 N HN 0.747 nan 8.380 nan 0.000 0.453 98 K N 1.772 122.196 120.400 0.041 0.000 2.360 98 K HA -0.148 4.172 4.320 -0.000 0.000 0.201 98 K C 0.838 177.497 176.600 0.098 0.000 1.046 98 K CA 1.301 57.627 56.287 0.064 0.000 0.940 98 K CB 0.202 32.722 32.500 0.034 0.000 0.748 98 K HN 0.434 nan 8.250 nan 0.000 0.465 99 K N -0.877 119.565 120.400 0.069 0.000 2.354 99 K HA 0.143 4.463 4.320 -0.000 0.000 0.194 99 K C 1.643 178.274 176.600 0.051 0.000 1.045 99 K CA 0.149 56.468 56.287 0.054 0.000 1.026 99 K CB 0.308 32.825 32.500 0.029 0.000 0.866 99 K HN 0.129 nan 8.250 nan 0.000 0.530 100 M N -0.396 119.245 119.600 0.068 0.000 2.388 100 M HA -0.054 4.426 4.480 -0.000 0.000 0.265 100 M C 1.772 178.125 176.300 0.088 0.000 1.088 100 M CA 1.135 56.468 55.300 0.055 0.000 1.134 100 M CB -0.009 32.621 32.600 0.050 0.000 1.384 100 M HN 0.120 nan 8.290 nan 0.000 0.447 101 Y N 1.427 121.727 120.300 -0.001 0.000 2.153 101 Y HA -0.103 4.447 4.550 0.000 0.000 0.289 101 Y C 2.375 178.274 175.900 -0.003 0.000 1.127 101 Y CA 1.629 59.734 58.100 0.008 0.000 1.131 101 Y CB -0.170 38.302 38.460 0.020 0.000 0.995 101 Y HN 0.009 nan 8.280 nan 0.000 0.505 102 R N -0.160 120.336 120.500 -0.005 0.000 2.080 102 R HA -0.171 4.169 4.340 -0.000 0.000 0.236 102 R C 2.562 178.781 176.300 -0.136 0.000 1.137 102 R CA 1.397 57.433 56.100 -0.107 0.000 0.943 102 R CB -1.438 28.861 30.300 -0.001 0.000 0.846 102 R HN 0.532 nan 8.270 nan 0.000 0.431 103 G N 1.211 109.969 108.800 -0.070 0.000 2.513 103 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.219 103 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.219 103 G C 1.612 176.455 174.900 -0.095 0.000 1.160 103 G CA 1.340 46.399 45.100 -0.068 0.000 0.767 103 G HN 0.469 nan 8.290 nan 0.000 0.571 104 A N 0.566 123.319 122.820 -0.112 0.000 1.841 104 A HA 0.116 4.436 4.320 -0.000 0.000 0.216 104 A C 1.844 179.333 177.584 -0.157 0.000 1.199 104 A CA 0.893 52.861 52.037 -0.115 0.000 0.621 104 A CB -0.617 18.313 19.000 -0.116 0.000 0.835 104 A HN 0.337 nan 8.150 nan 0.000 0.445 105 L N -0.410 120.636 121.223 -0.295 0.000 2.869 105 L HA 0.040 4.380 4.340 -0.000 0.000 0.240 105 L C 1.015 177.735 176.870 -0.251 0.000 1.448 105 L CA 0.535 55.193 54.840 -0.304 0.000 1.158 105 L CB -0.394 41.392 42.059 -0.455 0.000 1.497 105 L HN 0.515 nan 8.230 nan 0.000 0.447 106 K N -1.754 118.531 120.400 -0.192 0.000 2.954 106 K HA -0.046 4.274 4.320 -0.000 0.000 0.181 106 K C 1.879 178.414 176.600 -0.108 0.000 2.022 106 K CA 0.713 56.877 56.287 -0.204 0.000 1.440 106 K CB 0.004 32.410 32.500 -0.156 0.000 2.298 106 K HN 0.314 nan 8.250 nan 0.000 0.597 107 S N 1.574 117.264 115.700 -0.017 0.000 2.406 107 S HA -0.023 4.447 4.470 -0.000 0.000 0.228 107 S C 1.799 176.560 174.600 0.268 0.000 1.020 107 S CA 0.627 58.906 58.200 0.132 0.000 0.965 107 S CB -0.016 63.248 63.200 0.105 0.000 0.798 107 S HN 0.275 nan 8.310 nan 0.000 0.488 108 I N 0.514 121.177 120.570 0.156 0.000 2.585 108 I HA 0.115 4.285 4.170 -0.000 0.000 0.254 108 I C 1.969 178.055 176.117 -0.052 0.000 1.129 108 I CA 0.664 62.016 61.300 0.086 0.000 1.455 108 I CB -0.515 37.530 38.000 0.075 0.000 1.111 108 I HN 0.290 nan 8.210 nan 0.000 0.433 109 L N 1.101 122.263 121.223 -0.101 0.000 1.976 109 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 109 L C 2.245 179.053 176.870 -0.104 0.000 1.071 109 L CA 1.982 56.723 54.840 -0.165 0.000 0.746 109 L CB -0.972 40.851 42.059 -0.393 0.000 0.890 109 L HN 0.170 nan 8.230 nan 0.000 0.432 110 S N -0.910 114.714 115.700 -0.127 0.000 3.048 110 S HA -0.005 4.465 4.470 -0.000 0.000 0.254 110 S C 1.323 175.922 174.600 -0.002 0.000 1.084 110 S CA 0.129 58.324 58.200 -0.009 0.000 1.195 110 S CB -0.603 62.588 63.200 -0.015 0.000 0.870 110 S HN 0.422 nan 8.310 nan 0.000 0.483 111 E N 0.156 120.328 120.200 -0.047 0.000 2.441 111 E HA 0.233 4.583 4.350 -0.000 0.000 0.207 111 E C 1.660 178.189 176.600 -0.118 0.000 0.803 111 E CA 0.201 56.516 56.400 -0.141 0.000 1.240 111 E CB -0.332 29.165 29.700 -0.338 0.000 1.233 111 E HN 0.489 nan 8.360 nan 0.000 0.590 112 L N 0.809 121.990 121.223 -0.070 0.000 2.131 112 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 112 L C 2.381 179.249 176.870 -0.002 0.000 1.092 112 L CA 0.739 55.557 54.840 -0.037 0.000 0.759 112 L CB -0.353 41.706 42.059 0.000 0.000 0.903 112 L HN -0.017 nan 8.230 nan 0.000 0.435 113 V N -0.253 119.683 119.914 0.036 0.000 2.261 113 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 113 V C 2.509 178.612 176.094 0.016 0.000 1.047 113 V CA 1.712 64.043 62.300 0.053 0.000 1.015 113 V CB -0.616 31.278 31.823 0.118 0.000 0.642 113 V HN 0.393 nan 8.190 nan 0.000 0.446 114 R N -0.505 119.994 120.500 -0.001 0.000 2.241 114 R HA -0.107 4.233 4.340 -0.000 0.000 0.224 114 R C 1.602 177.884 176.300 -0.029 0.000 1.101 114 R CA 0.786 56.876 56.100 -0.015 0.000 0.995 114 R CB 0.028 30.311 30.300 -0.029 0.000 0.870 114 R HN 0.408 nan 8.270 nan 0.000 0.463 115 Q N 0.279 120.056 119.800 -0.038 0.000 2.175 115 Q HA 0.023 4.363 4.340 -0.000 0.000 0.225 115 Q C -0.772 175.214 176.000 -0.022 0.000 0.837 115 Q CA 0.259 56.039 55.803 -0.039 0.000 1.032 115 Q CB 0.635 29.335 28.738 -0.063 0.000 1.137 115 Q HN 0.382 nan 8.270 nan 0.000 0.483 116 D N -1.200 119.193 120.400 -0.011 0.000 2.913 116 D HA -0.270 4.370 4.640 -0.000 0.000 0.228 116 D C 0.771 177.069 176.300 -0.004 0.000 1.180 116 D CA 0.938 54.934 54.000 -0.005 0.000 0.761 116 D CB -0.857 39.939 40.800 -0.006 0.000 1.085 116 D HN 0.111 nan 8.370 nan 0.000 0.420 117 R N -0.576 119.921 120.500 -0.005 0.000 2.323 117 R HA 0.300 4.640 4.340 -0.000 0.000 0.198 117 R C 0.399 176.703 176.300 0.007 0.000 0.988 117 R CA 0.245 56.344 56.100 -0.001 0.000 1.041 117 R CB 0.265 30.561 30.300 -0.008 0.000 0.926 117 R HN 0.448 nan 8.270 nan 0.000 0.476 118 L N 1.862 123.093 121.223 0.012 0.000 2.313 118 L HA 0.410 4.750 4.340 -0.000 0.000 0.283 118 L C -0.940 175.930 176.870 -0.001 0.000 1.013 118 L CA -0.829 54.022 54.840 0.017 0.000 0.816 118 L CB 1.552 43.641 42.059 0.051 0.000 1.236 118 L HN 0.100 nan 8.230 nan 0.000 0.419 119 I N 4.648 125.214 120.570 -0.007 0.000 2.641 119 I HA 0.205 4.375 4.170 -0.000 0.000 0.275 119 I C -0.383 175.728 176.117 -0.010 0.000 1.129 119 I CA -0.533 60.762 61.300 -0.008 0.000 1.094 119 I CB 0.828 38.831 38.000 0.005 0.000 1.232 119 I HN 0.258 nan 8.210 nan 0.000 0.503 120 V N 6.793 126.688 119.914 -0.032 0.000 2.740 120 V HA 0.522 4.642 4.120 -0.000 0.000 0.303 120 V C 0.108 176.200 176.094 -0.003 0.000 1.054 120 V CA 0.333 62.613 62.300 -0.034 0.000 1.106 120 V CB 1.516 33.289 31.823 -0.083 0.000 0.957 120 V HN 0.678 nan 8.190 nan 0.000 0.486 121 V N 4.511 124.441 119.914 0.025 0.000 2.971 121 V HA 0.653 4.773 4.120 -0.000 0.000 0.309 121 V C -0.396 175.727 176.094 0.048 0.000 1.130 121 V CA -0.810 61.519 62.300 0.047 0.000 0.964 121 V CB 2.159 34.044 31.823 0.102 0.000 1.029 121 V HN 0.947 nan 8.190 nan 0.000 0.427 122 E N 3.374 123.592 120.200 0.031 0.000 1.985 122 E HA 0.332 4.682 4.350 -0.000 0.000 0.268 122 E C -0.759 175.864 176.600 0.039 0.000 1.219 122 E CA -0.414 56.002 56.400 0.026 0.000 0.942 122 E CB 0.094 29.800 29.700 0.009 0.000 1.045 122 E HN 0.723 nan 8.360 nan 0.000 0.413 123 K N 1.317 121.754 120.400 0.063 0.000 7.076 123 K HA -0.198 4.122 4.320 -0.000 0.000 0.747 123 K C -1.298 175.376 176.600 0.124 0.000 2.505 123 K CA 0.316 56.651 56.287 0.081 0.000 1.814 123 K CB -0.456 32.068 32.500 0.040 0.000 2.142 123 K HN 0.582 nan 8.250 nan 0.000 0.274 124 F N 2.877 122.826 119.950 -0.001 0.000 2.518 124 F HA 0.687 5.214 4.527 -0.000 0.000 0.323 124 F C -0.435 175.366 175.800 0.002 0.000 1.129 124 F CA -0.069 57.929 58.000 -0.003 0.000 0.920 124 F CB 2.086 41.082 39.000 -0.007 0.000 1.160 124 F HN 0.432 nan 8.300 nan 0.000 0.440 125 S N 4.323 119.986 115.700 -0.061 0.000 2.611 125 S HA 0.660 5.130 4.470 -0.000 0.000 0.270 125 S C -2.260 172.284 174.600 -0.094 0.000 1.131 125 S CA -0.487 57.747 58.200 0.057 0.000 0.826 125 S CB 0.977 64.215 63.200 0.063 0.000 1.095 125 S HN 0.850 nan 8.310 nan 0.000 0.461 126 V N 1.909 121.824 119.914 0.001 0.000 3.267 126 V HA 0.640 4.760 4.120 -0.000 0.000 0.317 126 V C 0.839 176.927 176.094 -0.010 0.000 1.131 126 V CA -0.049 62.237 62.300 -0.024 0.000 1.031 126 V CB 1.737 33.572 31.823 0.020 0.000 1.159 126 V HN 1.060 nan 8.190 nan 0.000 0.454 127 E N 1.657 121.849 120.200 -0.013 0.000 2.276 127 E HA 0.360 4.710 4.350 -0.000 0.000 0.193 127 E C 0.300 176.904 176.600 0.006 0.000 0.983 127 E CA 0.888 57.283 56.400 -0.007 0.000 0.861 127 E CB 0.582 30.273 29.700 -0.015 0.000 0.817 127 E HN 0.785 nan 8.360 nan 0.000 0.485 128 A N 1.096 123.923 122.820 0.012 0.000 2.608 128 A HA 0.516 4.836 4.320 -0.000 0.000 0.292 128 A C -2.901 174.699 177.584 0.027 0.000 1.066 128 A CA -1.481 50.567 52.037 0.019 0.000 0.676 128 A CB 1.123 20.130 19.000 0.012 0.000 1.277 128 A HN -0.170 nan 8.150 nan 0.000 0.413 129 P HA 0.190 nan 4.420 nan 0.000 0.257 129 P C -0.892 176.425 177.300 0.029 0.000 1.227 129 P CA 0.750 63.875 63.100 0.043 0.000 0.981 129 P CB 0.028 31.756 31.700 0.047 0.000 1.044 130 K N 2.391 122.806 120.400 0.025 0.000 2.690 130 K HA 0.115 4.435 4.320 -0.000 0.000 0.305 130 K C -0.555 176.051 176.600 0.009 0.000 1.200 130 K CA -0.227 56.068 56.287 0.014 0.000 1.071 130 K CB 0.956 33.462 32.500 0.009 0.000 1.366 130 K HN 0.243 nan 8.250 nan 0.000 0.513 131 T N 0.676 115.232 114.554 0.004 0.000 3.416 131 T HA 0.174 4.524 4.350 -0.000 0.000 0.247 131 T C 0.700 175.396 174.700 -0.007 0.000 0.973 131 T CA 0.352 62.449 62.100 -0.005 0.000 1.166 131 T CB 0.239 69.098 68.868 -0.014 0.000 1.040 131 T HN 0.757 nan 8.240 nan 0.000 0.746 132 K N 1.346 121.744 120.400 -0.004 0.000 2.813 132 K HA 0.165 4.485 4.320 -0.000 0.000 0.172 132 K C 1.316 177.912 176.600 -0.006 0.000 2.133 132 K CA -0.219 56.063 56.287 -0.007 0.000 1.411 132 K CB -0.341 32.154 32.500 -0.007 0.000 2.404 132 K HN 0.377 nan 8.250 nan 0.000 0.565 133 L N 1.743 122.963 121.223 -0.006 0.000 2.072 133 L HA -0.030 4.310 4.340 -0.000 0.000 0.205 133 L C 2.079 178.942 176.870 -0.010 0.000 1.079 133 L CA 0.711 55.544 54.840 -0.012 0.000 0.752 133 L CB -0.120 41.931 42.059 -0.014 0.000 0.906 133 L HN 0.239 nan 8.230 nan 0.000 0.436 134 L N -0.349 120.878 121.223 0.007 0.000 2.622 134 L HA 0.003 4.343 4.340 -0.000 0.000 0.233 134 L C 2.100 178.990 176.870 0.033 0.000 1.156 134 L CA 1.309 56.169 54.840 0.033 0.000 0.866 134 L CB -0.704 41.387 42.059 0.055 0.000 0.980 134 L HN 0.124 nan 8.230 nan 0.000 0.448 135 A N -0.597 122.229 122.820 0.010 0.000 1.862 135 A HA -0.120 4.200 4.320 -0.000 0.000 0.211 135 A C 2.012 179.599 177.584 0.005 0.000 1.220 135 A CA 0.908 52.949 52.037 0.006 0.000 0.616 135 A CB -0.376 18.621 19.000 -0.004 0.000 0.878 135 A HN 0.563 nan 8.150 nan 0.000 0.453 136 Q N -0.007 119.790 119.800 -0.005 0.000 2.135 136 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 136 Q C 1.845 177.835 176.000 -0.017 0.000 0.981 136 Q CA 1.709 57.505 55.803 -0.012 0.000 0.856 136 Q CB -0.408 28.319 28.738 -0.019 0.000 0.902 136 Q HN 0.462 nan 8.270 nan 0.000 0.425 137 K N 1.347 121.733 120.400 -0.023 0.000 2.127 137 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 137 K C 1.691 178.293 176.600 0.003 0.000 1.047 137 K CA 1.510 57.765 56.287 -0.053 0.000 0.927 137 K CB -0.239 32.224 32.500 -0.061 0.000 0.716 137 K HN 0.314 nan 8.250 nan 0.000 0.450 138 L N -0.384 120.870 121.223 0.051 0.000 2.084 138 L HA -0.025 4.315 4.340 -0.000 0.000 0.202 138 L C 2.354 179.244 176.870 0.033 0.000 1.074 138 L CA 0.993 55.876 54.840 0.073 0.000 0.757 138 L CB -0.600 41.494 42.059 0.057 0.000 0.918 138 L HN 0.114 nan 8.230 nan 0.000 0.444 139 K N 1.112 121.521 120.400 0.015 0.000 2.059 139 K HA -0.250 4.070 4.320 -0.000 0.000 0.212 139 K C 1.493 178.094 176.600 0.002 0.000 1.050 139 K CA 2.124 58.415 56.287 0.006 0.000 0.927 139 K CB -0.440 32.060 32.500 -0.000 0.000 0.714 139 K HN 0.163 nan 8.250 nan 0.000 0.447 140 D N -0.407 119.990 120.400 -0.005 0.000 2.263 140 D HA -0.101 4.539 4.640 -0.000 0.000 0.208 140 D C 1.260 177.557 176.300 -0.004 0.000 0.971 140 D CA 1.174 55.167 54.000 -0.011 0.000 0.867 140 D CB -0.024 40.760 40.800 -0.026 0.000 0.929 140 D HN 0.374 nan 8.370 nan 0.000 0.492 141 M N -0.502 119.104 119.600 0.009 0.000 2.453 141 M HA 0.312 4.792 4.480 -0.000 0.000 0.239 141 M C 0.398 176.713 176.300 0.025 0.000 1.151 141 M CA -0.096 55.219 55.300 0.025 0.000 0.989 141 M CB 0.600 33.239 32.600 0.065 0.000 1.548 141 M HN -0.063 nan 8.290 nan 0.000 0.479 142 A N 1.241 124.070 122.820 0.015 0.000 2.667 142 A HA -0.161 4.159 4.320 -0.000 0.000 0.298 142 A C -0.359 177.234 177.584 0.015 0.000 1.483 142 A CA 0.614 52.658 52.037 0.012 0.000 0.738 142 A CB -2.197 16.808 19.000 0.009 0.000 1.067 142 A HN 0.546 nan 8.150 nan 0.000 0.451 143 L N -1.141 120.092 121.223 0.018 0.000 2.257 143 L HA 0.971 5.311 4.340 -0.000 0.000 0.257 143 L C 0.193 177.065 176.870 0.003 0.000 1.033 143 L CA -0.363 54.484 54.840 0.013 0.000 0.835 143 L CB 2.061 44.136 42.059 0.026 0.000 1.398 143 L HN 0.823 nan 8.230 nan 0.000 0.429 144 E N -0.161 120.032 120.200 -0.012 0.000 2.720 144 E HA 0.074 4.424 4.350 -0.000 0.000 0.298 144 E C -1.497 175.079 176.600 -0.039 0.000 1.150 144 E CA -0.821 55.566 56.400 -0.021 0.000 0.921 144 E CB 0.840 30.539 29.700 -0.002 0.000 1.164 144 E HN 0.552 nan 8.360 nan 0.000 0.447 145 D N 1.172 121.528 120.400 -0.074 0.000 3.187 145 D HA -0.123 4.517 4.640 -0.000 0.000 0.244 145 D C -1.180 175.012 176.300 -0.179 0.000 1.114 145 D CA 1.155 55.094 54.000 -0.103 0.000 0.920 145 D CB -0.637 40.177 40.800 0.024 0.000 0.970 145 D HN 0.454 nan 8.370 nan 0.000 0.418 146 V N 2.294 122.008 119.914 -0.333 0.000 3.155 146 V HA 0.411 4.531 4.120 -0.000 0.000 0.313 146 V C 1.175 176.954 176.094 -0.525 0.000 1.162 146 V CA -1.103 61.011 62.300 -0.311 0.000 1.048 146 V CB 1.937 33.635 31.823 -0.208 0.000 1.092 146 V HN 0.289 nan 8.190 nan 0.000 0.447 147 L N 1.131 122.157 121.223 -0.328 0.000 2.316 147 L HA 0.328 4.668 4.340 -0.000 0.000 0.207 147 L C 0.963 177.683 176.870 -0.250 0.000 1.070 147 L CA 0.920 55.600 54.840 -0.266 0.000 0.820 147 L CB 0.048 42.081 42.059 -0.044 0.000 0.992 147 L HN 0.751 nan 8.230 nan 0.000 0.466 148 I N 1.589 121.980 120.570 -0.299 0.000 6.945 148 I HA -0.279 3.891 4.170 -0.000 0.000 0.126 148 I C 0.379 176.338 176.117 -0.263 0.000 1.748 148 I CA 0.678 61.726 61.300 -0.420 0.000 2.254 148 I CB -2.203 35.494 38.000 -0.504 0.000 3.408 148 I HN 0.271 nan 8.210 nan 0.000 0.230 149 I N 1.958 122.432 120.570 -0.161 0.000 2.322 149 I HA 0.237 4.407 4.170 -0.000 0.000 0.292 149 I C 1.071 177.156 176.117 -0.053 0.000 1.060 149 I CA 0.108 61.368 61.300 -0.067 0.000 1.309 149 I CB 1.273 39.265 38.000 -0.013 0.000 1.415 149 I HN 0.454 nan 8.210 nan 0.000 0.492 150 T N 4.010 118.551 114.554 -0.021 0.000 2.847 150 T HA 0.432 4.782 4.350 -0.000 0.000 0.279 150 T C 1.094 175.814 174.700 0.032 0.000 0.984 150 T CA 0.164 62.272 62.100 0.013 0.000 0.988 150 T CB 1.487 70.381 68.868 0.044 0.000 1.040 150 T HN 0.772 nan 8.240 nan 0.000 0.528 151 G N 0.545 109.369 108.800 0.040 0.000 2.473 151 G HA2 0.001 3.961 3.960 -0.000 0.000 0.212 151 G HA3 0.001 3.961 3.960 -0.000 0.000 0.212 151 G C 1.274 176.199 174.900 0.040 0.000 1.211 151 G CA 0.686 45.810 45.100 0.040 0.000 0.813 151 G HN 0.697 nan 8.290 nan 0.000 0.541 152 E N -0.486 119.738 120.200 0.041 0.000 2.340 152 E HA 0.223 4.573 4.350 -0.000 0.000 0.194 152 E C 0.916 177.540 176.600 0.039 0.000 0.996 152 E CA 0.050 56.472 56.400 0.036 0.000 0.869 152 E CB -0.238 29.482 29.700 0.032 0.000 0.835 152 E HN 0.590 nan 8.360 nan 0.000 0.493 153 L N -0.718 120.535 121.223 0.050 0.000 0.585 153 L HA -0.175 4.165 4.340 -0.000 0.000 0.356 153 L C -1.533 175.371 176.870 0.057 0.000 0.963 153 L CA 0.927 55.803 54.840 0.060 0.000 1.223 153 L CB -0.902 41.190 42.059 0.055 0.000 0.011 153 L HN 0.228 nan 8.230 nan 0.000 0.091 154 D N -1.162 119.283 120.400 0.074 0.000 2.663 154 D HA 0.477 5.117 4.640 -0.000 0.000 0.233 154 D C -1.082 175.270 176.300 0.088 0.000 1.240 154 D CA -0.245 53.794 54.000 0.064 0.000 0.774 154 D CB 1.231 42.075 40.800 0.074 0.000 1.443 154 D HN 0.740 nan 8.370 nan 0.000 0.441 155 E N 0.492 120.718 120.200 0.045 0.000 2.830 155 E HA 0.142 4.492 4.350 -0.000 0.000 0.225 155 E C -0.107 176.558 176.600 0.108 0.000 1.109 155 E CA -0.204 56.226 56.400 0.049 0.000 1.392 155 E CB 0.275 29.893 29.700 -0.138 0.000 1.349 155 E HN 0.437 nan 8.360 nan 0.000 0.433 156 N N 0.810 119.587 118.700 0.128 0.000 2.612 156 N HA -0.013 4.727 4.740 -0.000 0.000 0.224 156 N C 1.719 177.305 175.510 0.127 0.000 1.051 156 N CA 0.217 53.331 53.050 0.105 0.000 0.889 156 N CB 0.417 38.946 38.487 0.070 0.000 1.449 156 N HN 0.319 nan 8.380 nan 0.000 0.442 157 L N -0.414 120.894 121.223 0.142 0.000 2.492 157 L HA 0.233 4.573 4.340 -0.000 0.000 0.223 157 L C 1.865 178.818 176.870 0.139 0.000 1.132 157 L CA 0.498 55.419 54.840 0.134 0.000 0.850 157 L CB -0.420 41.735 42.059 0.161 0.000 0.966 157 L HN -0.033 nan 8.230 nan 0.000 0.454 158 F N 0.574 120.545 119.950 0.035 0.000 2.149 158 F HA -0.030 4.497 4.527 -0.000 0.000 0.294 158 F C 1.839 177.652 175.800 0.022 0.000 1.095 158 F CA 1.260 59.275 58.000 0.024 0.000 1.276 158 F CB -0.108 38.906 39.000 0.022 0.000 1.023 158 F HN 0.036 nan 8.300 nan 0.000 0.480 159 L N 0.815 122.239 121.223 0.334 0.000 2.042 159 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 159 L C 1.631 178.539 176.870 0.063 0.000 1.076 159 L CA 1.371 56.335 54.840 0.207 0.000 0.749 159 L CB -1.656 40.495 42.059 0.154 0.000 0.893 159 L HN 0.166 nan 8.230 nan 0.000 0.432 160 A N -1.081 121.769 122.820 0.050 0.000 2.386 160 A HA 0.505 4.825 4.320 -0.000 0.000 0.248 160 A C 1.114 178.671 177.584 -0.046 0.000 1.082 160 A CA -0.002 52.043 52.037 0.012 0.000 0.789 160 A CB -0.219 18.801 19.000 0.034 0.000 1.025 160 A HN 0.851 nan 8.150 nan 0.000 0.490 161 A N 0.950 123.738 122.820 -0.053 0.000 2.610 161 A HA -0.133 4.187 4.320 -0.000 0.000 0.299 161 A C 1.007 178.491 177.584 -0.167 0.000 1.487 161 A CA 1.168 53.149 52.037 -0.094 0.000 0.743 161 A CB -1.284 17.659 19.000 -0.097 0.000 1.070 161 A HN 0.899 nan 8.150 nan 0.000 0.439 162 R N -0.237 120.185 120.500 -0.130 0.000 2.590 162 R HA 0.193 4.533 4.340 -0.000 0.000 0.410 162 R C 0.411 176.673 176.300 -0.063 0.000 1.010 162 R CA 0.553 56.559 56.100 -0.157 0.000 1.155 162 R CB 0.023 30.249 30.300 -0.124 0.000 1.455 162 R HN 0.739 nan 8.270 nan 0.000 0.567 163 N N 0.109 118.781 118.700 -0.047 0.000 2.162 163 N HA 0.092 4.832 4.740 -0.000 0.000 0.232 163 N C -0.996 174.497 175.510 -0.028 0.000 1.361 163 N CA -0.058 52.978 53.050 -0.023 0.000 0.786 163 N CB 0.776 39.248 38.487 -0.025 0.000 1.290 163 N HN 0.062 nan 8.380 nan 0.000 0.505 164 L N 2.413 123.622 121.223 -0.023 0.000 2.315 164 L HA 0.241 4.581 4.340 -0.000 0.000 0.278 164 L C 1.494 178.407 176.870 0.071 0.000 1.088 164 L CA -0.588 54.248 54.840 -0.008 0.000 0.899 164 L CB 0.472 42.509 42.059 -0.037 0.000 1.277 164 L HN 0.138 nan 8.230 nan 0.000 0.431 165 H N 1.462 120.524 119.070 -0.012 0.000 2.329 165 H HA -0.254 4.302 4.556 -0.000 0.000 0.272 165 H C 1.001 176.346 175.328 0.029 0.000 1.156 165 H CA 1.664 57.717 56.048 0.009 0.000 1.146 165 H CB 0.163 29.933 29.762 0.013 0.000 1.396 165 H HN 0.243 nan 8.280 nan 0.000 0.480 166 K N 0.497 120.976 120.400 0.132 0.000 2.682 166 K HA 0.446 4.766 4.320 -0.000 0.000 0.189 166 K C -1.265 175.272 176.600 -0.106 0.000 1.062 166 K CA -0.366 55.969 56.287 0.079 0.000 0.997 166 K CB 0.480 33.037 32.500 0.095 0.000 1.405 166 K HN 0.081 nan 8.250 nan 0.000 0.588 167 V N 0.675 120.472 119.914 -0.196 0.000 3.062 167 V HA 0.308 4.428 4.120 -0.000 0.000 0.261 167 V C -2.004 173.902 176.094 -0.312 0.000 1.772 167 V CA -0.803 61.244 62.300 -0.422 0.000 0.967 167 V CB 2.402 34.062 31.823 -0.271 0.000 1.331 167 V HN 0.597 nan 8.190 nan 0.000 0.459 168 D N 0.931 121.106 120.400 -0.376 0.000 2.677 168 D HA 0.798 5.438 4.640 -0.000 0.000 0.298 168 D C -1.417 174.750 176.300 -0.221 0.000 1.250 168 D CA 0.567 54.427 54.000 -0.233 0.000 0.888 168 D CB 2.540 43.298 40.800 -0.070 0.000 1.397 168 D HN 1.232 nan 8.370 nan 0.000 0.461 169 V N -0.853 118.965 119.914 -0.161 0.000 2.733 169 V HA 0.945 5.065 4.120 -0.000 0.000 0.306 169 V C -1.147 174.979 176.094 0.054 0.000 1.084 169 V CA -0.726 61.526 62.300 -0.082 0.000 0.905 169 V CB 1.757 33.538 31.823 -0.070 0.000 1.010 169 V HN 0.517 nan 8.190 nan 0.000 0.424 170 R N 1.869 122.401 120.500 0.052 0.000 2.698 170 R HA 0.614 4.954 4.340 -0.000 0.000 0.275 170 R C -0.870 175.474 176.300 0.073 0.000 1.001 170 R CA -0.541 55.617 56.100 0.097 0.000 0.896 170 R CB 1.569 31.925 30.300 0.093 0.000 1.218 170 R HN 1.002 nan 8.270 nan 0.000 0.462 171 D N 0.595 121.044 120.400 0.082 0.000 2.363 171 D HA 0.265 4.905 4.640 -0.000 0.000 0.240 171 D C 1.017 177.351 176.300 0.058 0.000 1.236 171 D CA 0.591 54.629 54.000 0.063 0.000 0.927 171 D CB 1.047 41.881 40.800 0.057 0.000 1.150 171 D HN 0.501 nan 8.370 nan 0.000 0.458 172 A N 0.693 123.545 122.820 0.053 0.000 1.859 172 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 172 A C 1.318 178.940 177.584 0.063 0.000 1.198 172 A CA 2.121 54.191 52.037 0.056 0.000 0.629 172 A CB -1.399 17.633 19.000 0.053 0.000 0.830 172 A HN 0.704 nan 8.150 nan 0.000 0.446 173 T N -2.326 112.265 114.554 0.061 0.000 3.455 173 T HA 0.506 4.856 4.350 -0.000 0.000 0.286 173 T C 0.486 175.231 174.700 0.076 0.000 1.157 173 T CA 0.235 62.375 62.100 0.068 0.000 1.090 173 T CB 0.276 69.179 68.868 0.058 0.000 1.112 173 T HN 1.088 nan 8.240 nan 0.000 0.779 174 G N 2.327 111.180 108.800 0.088 0.000 4.616 174 G HA2 0.076 4.036 3.960 -0.000 0.000 0.214 174 G HA3 0.076 4.036 3.960 -0.000 0.000 0.214 174 G C 0.047 175.008 174.900 0.102 0.000 0.653 174 G CA -0.778 44.382 45.100 0.100 0.000 0.816 174 G HN 0.772 nan 8.290 nan 0.000 0.601 175 I N 2.250 122.872 120.570 0.087 0.000 2.828 175 I HA 0.157 4.327 4.170 -0.000 0.000 0.292 175 I C -0.647 175.505 176.117 0.058 0.000 1.206 175 I CA 0.191 61.526 61.300 0.059 0.000 1.420 175 I CB 0.596 38.617 38.000 0.035 0.000 1.368 175 I HN 0.034 nan 8.210 nan 0.000 0.556 176 D N 9.241 129.645 120.400 0.007 0.000 2.168 176 D HA 0.328 4.968 4.640 -0.000 0.000 0.246 176 D C -2.115 174.058 176.300 -0.211 0.000 1.050 176 D CA -2.229 51.713 54.000 -0.097 0.000 0.857 176 D CB 2.240 42.971 40.800 -0.114 0.000 1.169 176 D HN 0.244 nan 8.370 nan 0.000 0.453 177 P HA -0.160 nan 4.420 nan 0.000 0.210 177 P C 1.595 178.729 177.300 -0.278 0.000 1.189 177 P CA 0.579 63.515 63.100 -0.274 0.000 0.920 177 P CB 0.183 31.753 31.700 -0.216 0.000 0.782 178 V N -0.361 119.302 119.914 -0.418 0.000 2.392 178 V HA -0.249 3.871 4.120 -0.000 0.000 0.249 178 V C 2.079 178.024 176.094 -0.249 0.000 1.059 178 V CA 2.585 64.718 62.300 -0.277 0.000 1.051 178 V CB -1.238 30.434 31.823 -0.252 0.000 0.658 178 V HN 0.084 nan 8.190 nan 0.000 0.455 179 S N -0.102 115.439 115.700 -0.265 0.000 2.383 179 S HA -0.050 4.420 4.470 -0.000 0.000 0.227 179 S C 1.830 176.366 174.600 -0.106 0.000 1.026 179 S CA 1.323 59.403 58.200 -0.200 0.000 0.981 179 S CB -0.262 62.896 63.200 -0.070 0.000 0.818 179 S HN 0.469 nan 8.310 nan 0.000 0.472 180 L N 1.157 122.332 121.223 -0.080 0.000 1.989 180 L HA -0.111 4.229 4.340 -0.000 0.000 0.211 180 L C 2.424 179.272 176.870 -0.037 0.000 1.071 180 L CA 1.669 56.492 54.840 -0.029 0.000 0.749 180 L CB -1.072 40.954 42.059 -0.055 0.000 0.890 180 L HN 0.361 nan 8.230 nan 0.000 0.431 181 I N 0.142 120.666 120.570 -0.075 0.000 2.286 181 I HA -0.106 4.064 4.170 -0.000 0.000 0.248 181 I C 1.568 177.632 176.117 -0.089 0.000 1.115 181 I CA 0.752 62.010 61.300 -0.069 0.000 1.392 181 I CB -0.387 37.582 38.000 -0.052 0.000 1.065 181 I HN 0.114 nan 8.210 nan 0.000 0.418 182 A N -0.469 122.248 122.820 -0.171 0.000 2.346 182 A HA 0.425 4.745 4.320 -0.000 0.000 0.255 182 A C 0.314 177.789 177.584 -0.183 0.000 1.113 182 A CA 0.151 52.002 52.037 -0.310 0.000 0.798 182 A CB -0.500 18.127 19.000 -0.623 0.000 1.073 182 A HN 0.521 nan 8.150 nan 0.000 0.502 183 F N -1.824 118.105 119.950 -0.034 0.000 2.183 183 F HA -0.278 4.249 4.527 -0.000 0.000 0.318 183 F C 0.807 176.587 175.800 -0.033 0.000 0.129 183 F CA 0.818 58.798 58.000 -0.034 0.000 0.912 183 F CB -0.612 38.365 39.000 -0.039 0.000 4.134 183 F HN 0.749 nan 8.300 nan 0.000 0.137 184 D N 0.135 120.657 120.400 0.204 0.000 3.016 184 D HA 0.219 4.859 4.640 -0.000 0.000 0.237 184 D C -0.112 176.224 176.300 0.059 0.000 1.275 184 D CA 0.051 54.103 54.000 0.086 0.000 1.231 184 D CB -0.193 40.638 40.800 0.052 0.000 0.924 184 D HN 0.195 nan 8.370 nan 0.000 0.200 185 K N 0.201 120.616 120.400 0.025 0.000 2.219 185 K HA 0.388 4.708 4.320 -0.000 0.000 0.258 185 K C -0.376 176.219 176.600 -0.009 0.000 1.008 185 K CA -0.199 56.092 56.287 0.006 0.000 0.928 185 K CB 1.109 33.606 32.500 -0.005 0.000 0.983 185 K HN 0.033 nan 8.250 nan 0.000 0.484 186 V N 3.687 123.593 119.914 -0.013 0.000 2.488 186 V HA 0.140 4.260 4.120 -0.000 0.000 0.293 186 V C 0.469 176.531 176.094 -0.052 0.000 1.027 186 V CA -0.599 61.681 62.300 -0.034 0.000 0.862 186 V CB 1.195 33.023 31.823 0.009 0.000 1.008 186 V HN 0.634 nan 8.190 nan 0.000 0.428 187 V N 6.248 126.094 119.914 -0.112 0.000 2.232 187 V HA -0.092 4.028 4.120 -0.000 0.000 0.241 187 V C 1.385 177.430 176.094 -0.082 0.000 1.036 187 V CA 2.175 64.404 62.300 -0.117 0.000 0.993 187 V CB -0.601 31.047 31.823 -0.291 0.000 0.639 187 V HN 1.264 nan 8.190 nan 0.000 0.459 188 M N 0.053 119.582 119.600 -0.118 0.000 4.047 188 M HA -0.154 4.326 4.480 -0.000 0.000 0.157 188 M C -0.066 176.220 176.300 -0.024 0.000 1.532 188 M CA 0.694 55.961 55.300 -0.056 0.000 1.097 188 M CB -0.476 32.118 32.600 -0.011 0.000 1.346 188 M HN 0.750 nan 8.290 nan 0.000 0.190 189 T N 2.865 117.419 114.554 -0.001 0.000 2.902 189 T HA 0.795 5.145 4.350 -0.000 0.000 0.280 189 T C 1.145 175.850 174.700 0.008 0.000 0.992 189 T CA -0.163 61.954 62.100 0.028 0.000 1.015 189 T CB 1.604 70.505 68.868 0.056 0.000 1.044 189 T HN 1.242 nan 8.240 nan 0.000 0.520 190 A N 1.048 123.873 122.820 0.007 0.000 1.948 190 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 190 A C 2.024 179.606 177.584 -0.004 0.000 1.177 190 A CA 2.306 54.336 52.037 -0.012 0.000 0.636 190 A CB -1.320 17.676 19.000 -0.007 0.000 0.815 190 A HN 1.013 nan 8.150 nan 0.000 0.449 191 D N -0.284 120.123 120.400 0.013 0.000 2.084 191 D HA -0.028 4.612 4.640 -0.000 0.000 0.196 191 D C 2.088 178.403 176.300 0.025 0.000 0.985 191 D CA 1.832 55.843 54.000 0.019 0.000 0.826 191 D CB -0.382 40.434 40.800 0.026 0.000 0.978 191 D HN 0.320 nan 8.370 nan 0.000 0.456 192 A N 0.321 123.158 122.820 0.029 0.000 1.859 192 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 192 A C 2.659 180.273 177.584 0.051 0.000 1.198 192 A CA 2.533 54.594 52.037 0.039 0.000 0.629 192 A CB -1.188 17.833 19.000 0.035 0.000 0.830 192 A HN 0.214 nan 8.150 nan 0.000 0.446 193 V N 0.276 120.209 119.914 0.031 0.000 2.324 193 V HA -0.336 3.784 4.120 -0.000 0.000 0.250 193 V C 2.517 178.640 176.094 0.048 0.000 1.060 193 V CA 2.545 64.862 62.300 0.028 0.000 1.042 193 V CB -0.804 30.952 31.823 -0.111 0.000 0.650 193 V HN 0.671 nan 8.190 nan 0.000 0.450 194 K N -0.714 119.698 120.400 0.020 0.000 2.211 194 K HA -0.246 4.074 4.320 -0.000 0.000 0.204 194 K C 2.236 178.865 176.600 0.049 0.000 1.047 194 K CA 1.675 57.978 56.287 0.027 0.000 0.935 194 K CB -0.031 32.478 32.500 0.015 0.000 0.728 194 K HN 0.554 nan 8.250 nan 0.000 0.452 195 Q N -0.780 119.053 119.800 0.056 0.000 2.259 195 Q HA -0.010 4.330 4.340 -0.000 0.000 0.201 195 Q C 1.865 177.912 176.000 0.078 0.000 0.938 195 Q CA 0.509 56.348 55.803 0.059 0.000 0.872 195 Q CB 0.537 29.306 28.738 0.052 0.000 0.971 195 Q HN 0.086 nan 8.270 nan 0.000 0.494 196 V N 1.167 121.144 119.914 0.105 0.000 2.469 196 V HA -0.261 3.859 4.120 -0.000 0.000 0.251 196 V C 2.060 178.234 176.094 0.135 0.000 1.064 196 V CA 1.924 64.300 62.300 0.127 0.000 1.066 196 V CB -0.492 31.455 31.823 0.207 0.000 0.667 196 V HN 0.326 nan 8.190 nan 0.000 0.461 197 E N 0.757 121.054 120.200 0.161 0.000 2.049 197 E HA -0.227 4.123 4.350 -0.000 0.000 0.198 197 E C 2.231 178.883 176.600 0.087 0.000 1.007 197 E CA 1.742 58.230 56.400 0.147 0.000 0.809 197 E CB -0.216 29.554 29.700 0.117 0.000 0.749 197 E HN 0.585 nan 8.360 nan 0.000 0.450 198 E N -0.116 120.125 120.200 0.069 0.000 2.106 198 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 198 E C 2.171 178.800 176.600 0.048 0.000 0.984 198 E CA 1.022 57.453 56.400 0.051 0.000 0.806 198 E CB -0.468 29.259 29.700 0.045 0.000 0.750 198 E HN 0.414 nan 8.360 nan 0.000 0.458 199 M N 0.002 119.634 119.600 0.054 0.000 2.267 199 M HA -0.160 4.320 4.480 -0.000 0.000 0.263 199 M C 1.160 177.485 176.300 0.041 0.000 1.063 199 M CA 1.181 56.512 55.300 0.052 0.000 1.090 199 M CB 0.264 32.900 32.600 0.059 0.000 1.392 199 M HN 0.009 nan 8.290 nan 0.000 0.422 200 L N -0.826 120.414 121.223 0.029 0.000 3.211 200 L HA 0.510 4.850 4.340 -0.000 0.000 0.175 200 L C 1.236 178.114 176.870 0.013 0.000 1.378 200 L CA 1.120 55.962 54.840 0.002 0.000 0.987 200 L CB -1.541 40.489 42.059 -0.049 0.000 1.457 200 L HN 0.348 nan 8.230 nan 0.000 0.628 201 A N 0.000 122.832 122.820 0.020 0.000 2.254 201 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 201 A CA 0.000 52.055 52.037 0.029 0.000 0.836 201 A CB 0.000 19.021 19.000 0.035 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486