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 1qhs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTTRMIILNG GSSAGKSGIV RCLQSVLPEP WLAFGVDSLI EAMPLKMQSA DATA SEQUENCE EGGIEFDADG GVSIGPEFRA LEGAWAEGVV AMARAGARII IDDVFLGGAA DATA SEQUENCE AQERWRSFVG DLDVLWVGVR CDGAVAEGRE TARGDRVAGM AAKQAYVVHE DATA SEQUENCE GVEYDVEVDT THKESIECAW AIAAHVVP 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 0.000 176.341 176.300 0.068 0.000 1.140 1 M CA 0.000 55.335 55.300 0.059 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 T N 2.852 117.442 114.554 0.061 0.000 2.902 2 T HA 0.333 4.683 4.350 -0.000 0.000 0.301 2 T C 0.415 175.170 174.700 0.092 0.000 1.012 2 T CA 0.549 62.691 62.100 0.070 0.000 1.151 2 T CB 0.431 69.327 68.868 0.046 0.000 0.946 2 T HN 0.348 nan 8.240 nan 0.000 0.542 3 T N 5.608 120.245 114.554 0.139 0.000 2.834 3 T HA 0.149 4.499 4.350 -0.000 0.000 0.298 3 T C 1.298 176.116 174.700 0.197 0.000 0.966 3 T CA -0.738 61.474 62.100 0.185 0.000 1.141 3 T CB 0.795 69.810 68.868 0.245 0.000 0.905 3 T HN 0.401 nan 8.240 nan 0.000 0.535 4 R N 2.070 122.646 120.500 0.126 0.000 2.167 4 R HA 0.345 4.685 4.340 -0.000 0.000 0.201 4 R C 0.413 176.764 176.300 0.086 0.000 1.024 4 R CA 0.641 56.765 56.100 0.040 0.000 1.053 4 R CB 0.165 30.472 30.300 0.011 0.000 0.987 4 R HN 0.552 nan 8.270 nan 0.000 0.493 5 M N 0.597 120.274 119.600 0.128 0.000 2.446 5 M HA 0.457 4.937 4.480 -0.000 0.000 0.294 5 M C -1.213 175.095 176.300 0.012 0.000 1.158 5 M CA -0.488 54.870 55.300 0.096 0.000 0.899 5 M CB 3.304 35.852 32.600 -0.086 0.000 1.687 5 M HN -0.190 nan 8.290 nan 0.000 0.455 6 I N 4.094 124.653 120.570 -0.019 0.000 2.390 6 I HA 0.419 4.589 4.170 -0.000 0.000 0.283 6 I C -0.865 175.084 176.117 -0.279 0.000 1.016 6 I CA -0.369 60.814 61.300 -0.194 0.000 1.151 6 I CB 1.112 38.941 38.000 -0.284 0.000 1.293 6 I HN 0.562 nan 8.210 nan 0.000 0.458 7 I N 7.194 127.503 120.570 -0.435 0.000 2.307 7 I HA 0.280 4.450 4.170 -0.000 0.000 0.289 7 I C -0.621 175.318 176.117 -0.297 0.000 1.021 7 I CA -0.634 60.371 61.300 -0.490 0.000 1.224 7 I CB 1.060 38.526 38.000 -0.889 0.000 1.376 7 I HN 0.313 nan 8.210 nan 0.000 0.470 8 L N 6.547 127.636 121.223 -0.224 0.000 2.325 8 L HA 0.444 4.784 4.340 -0.000 0.000 0.279 8 L C -0.079 176.641 176.870 -0.249 0.000 1.054 8 L CA -0.170 54.556 54.840 -0.190 0.000 0.804 8 L CB 1.034 42.995 42.059 -0.162 0.000 1.200 8 L HN 0.504 nan 8.230 nan 0.000 0.436 9 N N 0.927 119.448 118.700 -0.299 0.000 2.295 9 N HA 0.837 5.576 4.740 -0.000 0.000 0.293 9 N C -0.865 174.469 175.510 -0.295 0.000 1.040 9 N CA -0.198 52.561 53.050 -0.485 0.000 0.840 9 N CB 2.167 40.090 38.487 -0.940 0.000 1.468 9 N HN 0.748 nan 8.380 nan 0.000 0.478 10 G N -0.024 108.626 108.800 -0.250 0.000 2.547 10 G HA2 0.515 4.475 3.960 -0.000 0.000 0.291 10 G HA3 0.515 4.475 3.960 -0.000 0.000 0.291 10 G C -0.789 174.044 174.900 -0.112 0.000 1.471 10 G CA -0.399 44.619 45.100 -0.136 0.000 0.798 10 G HN 0.643 nan 8.290 nan 0.000 0.504 11 G N -0.471 108.293 108.800 -0.061 0.000 2.537 11 G HA2 0.492 4.452 3.960 -0.000 0.000 0.273 11 G HA3 0.492 4.452 3.960 -0.000 0.000 0.273 11 G C 0.629 175.503 174.900 -0.044 0.000 1.189 11 G CA 0.649 45.718 45.100 -0.051 0.000 0.881 11 G HN 1.285 nan 8.290 nan 0.000 0.535 12 S N -0.436 115.245 115.700 -0.031 0.000 2.558 12 S HA 0.181 4.651 4.470 -0.000 0.000 0.293 12 S C 1.376 175.949 174.600 -0.045 0.000 1.292 12 S CA 0.926 59.108 58.200 -0.029 0.000 1.063 12 S CB 0.015 63.204 63.200 -0.018 0.000 0.831 12 S HN 1.334 nan 8.310 nan 0.000 0.499 13 S N 1.727 117.398 115.700 -0.047 0.000 3.127 13 S HA -0.247 4.223 4.470 -0.000 0.000 0.281 13 S C 1.111 175.671 174.600 -0.066 0.000 1.293 13 S CA 0.878 59.045 58.200 -0.056 0.000 1.156 13 S CB -1.894 61.273 63.200 -0.055 0.000 1.389 13 S HN 1.191 nan 8.310 nan 0.000 0.672 14 A N 0.356 123.136 122.820 -0.066 0.000 2.119 14 A HA 0.484 4.804 4.320 -0.000 0.000 0.217 14 A C 1.980 179.516 177.584 -0.080 0.000 1.153 14 A CA 1.390 53.382 52.037 -0.074 0.000 0.692 14 A CB -0.556 18.409 19.000 -0.059 0.000 0.799 14 A HN 2.024 nan 8.150 nan 0.000 0.458 15 G N -1.371 107.384 108.800 -0.075 0.000 2.183 15 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.168 15 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.168 15 G C 0.781 175.630 174.900 -0.085 0.000 1.008 15 G CA 0.538 45.589 45.100 -0.082 0.000 0.677 15 G HN 0.437 nan 8.290 nan 0.000 0.498 16 K N 1.527 121.880 120.400 -0.078 0.000 1.991 16 K HA -0.076 4.244 4.320 -0.000 0.000 0.212 16 K C 2.901 179.457 176.600 -0.073 0.000 1.049 16 K CA 2.247 58.486 56.287 -0.080 0.000 0.932 16 K CB -0.385 32.074 32.500 -0.069 0.000 0.717 16 K HN 0.638 nan 8.250 nan 0.000 0.441 17 S N 0.411 116.078 115.700 -0.055 0.000 2.374 17 S HA -0.171 4.299 4.470 -0.000 0.000 0.227 17 S C 2.297 176.859 174.600 -0.063 0.000 1.037 17 S CA 1.384 59.555 58.200 -0.048 0.000 1.024 17 S CB -1.231 61.948 63.200 -0.035 0.000 0.861 17 S HN 0.417 nan 8.310 nan 0.000 0.456 18 G N 1.597 110.354 108.800 -0.072 0.000 2.418 18 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.217 18 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.217 18 G C 1.455 176.292 174.900 -0.105 0.000 1.158 18 G CA 0.915 45.964 45.100 -0.085 0.000 0.771 18 G HN 0.585 nan 8.290 nan 0.000 0.545 19 I N 0.327 120.829 120.570 -0.114 0.000 2.315 19 I HA -0.128 4.042 4.170 -0.000 0.000 0.248 19 I C 2.745 178.785 176.117 -0.128 0.000 1.117 19 I CA 0.309 61.528 61.300 -0.135 0.000 1.404 19 I CB -0.200 37.718 38.000 -0.137 0.000 1.071 19 I HN 0.018 nan 8.210 nan 0.000 0.419 20 V N 1.088 120.937 119.914 -0.108 0.000 2.255 20 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 20 V C 2.568 178.608 176.094 -0.090 0.000 1.051 20 V CA 1.944 64.183 62.300 -0.101 0.000 1.018 20 V CB -0.753 31.026 31.823 -0.075 0.000 0.641 20 V HN 0.388 nan 8.190 nan 0.000 0.445 21 R N -1.101 119.354 120.500 -0.075 0.000 2.096 21 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 21 R C 2.341 178.603 176.300 -0.064 0.000 1.127 21 R CA 1.696 57.760 56.100 -0.060 0.000 0.968 21 R CB -0.794 29.475 30.300 -0.052 0.000 0.861 21 R HN 0.473 nan 8.270 nan 0.000 0.440 22 C N 0.761 120.007 119.300 -0.090 0.000 2.432 22 C HA -0.048 4.412 4.460 -0.000 0.000 0.277 22 C C 2.648 177.588 174.990 -0.083 0.000 1.249 22 C CA 0.515 59.474 59.018 -0.099 0.000 1.725 22 C CB -0.848 26.794 27.740 -0.163 0.000 2.028 22 C HN 0.444 nan 8.230 nan 0.000 0.477 23 L N 0.227 121.381 121.223 -0.115 0.000 2.012 23 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 23 L C 2.804 179.606 176.870 -0.112 0.000 1.073 23 L CA 1.650 56.402 54.840 -0.146 0.000 0.748 23 L CB -0.771 41.149 42.059 -0.232 0.000 0.891 23 L HN 0.479 nan 8.230 nan 0.000 0.431 24 Q N -1.249 118.511 119.800 -0.068 0.000 2.170 24 Q HA -0.209 4.131 4.340 -0.000 0.000 0.203 24 Q C 2.405 178.424 176.000 0.031 0.000 0.976 24 Q CA 1.726 57.534 55.803 0.009 0.000 0.858 24 Q CB -0.116 28.629 28.738 0.011 0.000 0.907 24 Q HN 0.397 nan 8.270 nan 0.000 0.433 25 S N -0.445 115.261 115.700 0.010 0.000 2.388 25 S HA -0.060 4.410 4.470 -0.000 0.000 0.223 25 S C 1.949 176.579 174.600 0.050 0.000 1.034 25 S CA 0.504 58.721 58.200 0.029 0.000 0.963 25 S CB 0.023 63.233 63.200 0.018 0.000 0.827 25 S HN 0.162 nan 8.310 nan 0.000 0.481 26 V N 2.491 122.435 119.914 0.050 0.000 2.229 26 V HA 0.030 4.150 4.120 -0.000 0.000 0.243 26 V C 1.208 177.342 176.094 0.066 0.000 1.042 26 V CA 1.007 63.359 62.300 0.086 0.000 1.000 26 V CB -0.769 31.134 31.823 0.133 0.000 0.637 26 V HN 0.433 nan 8.190 nan 0.000 0.446 27 L N 2.381 123.621 121.223 0.030 0.000 2.615 27 L HA -0.018 4.322 4.340 -0.000 0.000 0.284 27 L C -0.576 176.380 176.870 0.144 0.000 1.237 27 L CA -0.544 54.337 54.840 0.070 0.000 0.905 27 L CB -0.223 41.825 42.059 -0.018 0.000 1.149 27 L HN 0.231 nan 8.230 nan 0.000 0.499 28 P HA -0.085 nan 4.420 nan 0.000 0.216 28 P C 0.150 177.524 177.300 0.124 0.000 1.153 28 P CA 1.126 64.293 63.100 0.113 0.000 0.844 28 P CB 0.329 32.081 31.700 0.087 0.000 0.787 29 E N 1.122 121.430 120.200 0.179 0.000 2.319 29 E HA 0.264 4.614 4.350 -0.000 0.000 0.268 29 E C -2.084 174.590 176.600 0.123 0.000 1.050 29 E CA -2.547 53.908 56.400 0.091 0.000 0.878 29 E CB 0.127 29.833 29.700 0.010 0.000 1.066 29 E HN 0.251 nan 8.360 nan 0.000 0.406 30 P HA 0.095 nan 4.420 nan 0.000 0.271 30 P C -1.037 176.190 177.300 -0.121 0.000 1.226 30 P CA -0.078 63.027 63.100 0.008 0.000 0.765 30 P CB 0.223 31.903 31.700 -0.033 0.000 0.835 31 W N 3.272 124.541 121.300 -0.051 0.000 2.532 31 W HA 0.431 5.091 4.660 -0.000 0.000 0.321 31 W C -0.065 176.384 176.519 -0.118 0.000 1.037 31 W CA -0.545 56.757 57.345 -0.071 0.000 1.220 31 W CB 1.295 30.714 29.460 -0.068 0.000 1.361 31 W HN 0.170 nan 8.180 nan 0.000 0.468 32 L N 3.626 124.853 121.223 0.007 0.000 2.350 32 L HA 0.689 5.029 4.340 -0.000 0.000 0.275 32 L C 0.502 177.200 176.870 -0.287 0.000 1.099 32 L CA -0.737 53.985 54.840 -0.197 0.000 0.808 32 L CB 0.735 42.655 42.059 -0.232 0.000 1.149 32 L HN 0.529 nan 8.230 nan 0.000 0.442 33 A N 3.993 126.518 122.820 -0.492 0.000 2.342 33 A HA 0.867 5.187 4.320 -0.000 0.000 0.323 33 A C -1.110 176.108 177.584 -0.611 0.000 1.125 33 A CA -0.316 51.501 52.037 -0.366 0.000 0.785 33 A CB 0.794 19.696 19.000 -0.164 0.000 1.221 33 A HN 0.577 nan 8.150 nan 0.000 0.463 34 F N 0.384 120.425 119.950 0.151 0.000 2.662 34 F HA 0.747 5.274 4.527 0.000 0.000 0.312 34 F C 0.617 176.601 175.800 0.308 0.000 1.113 34 F CA -0.171 57.983 58.000 0.257 0.000 0.951 34 F CB 2.806 42.023 39.000 0.362 0.000 1.344 34 F HN 0.969 nan 8.300 nan 0.000 0.462 35 G N -0.151 108.990 108.800 0.570 0.000 2.550 35 G HA2 0.358 4.318 3.960 -0.000 0.000 0.293 35 G HA3 0.358 4.318 3.960 -0.000 0.000 0.293 35 G C -0.489 174.535 174.900 0.207 0.000 1.402 35 G CA -0.210 45.142 45.100 0.419 0.000 0.784 35 G HN 0.684 nan 8.290 nan 0.000 0.482 36 V N 0.009 120.030 119.914 0.178 0.000 2.453 36 V HA -0.109 4.011 4.120 -0.000 0.000 0.252 36 V C 2.092 178.198 176.094 0.019 0.000 1.068 36 V CA 3.137 65.469 62.300 0.053 0.000 1.070 36 V CB -0.430 31.497 31.823 0.174 0.000 0.664 36 V HN 0.657 nan 8.190 nan 0.000 0.461 37 D N 0.026 120.465 120.400 0.065 0.000 2.123 37 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 37 D C 2.463 178.779 176.300 0.028 0.000 0.976 37 D CA 1.707 55.739 54.000 0.053 0.000 0.831 37 D CB -0.307 40.525 40.800 0.053 0.000 0.974 37 D HN 0.693 nan 8.370 nan 0.000 0.469 38 S N 0.624 116.358 115.700 0.056 0.000 2.402 38 S HA -0.071 4.399 4.470 -0.000 0.000 0.229 38 S C 2.024 176.594 174.600 -0.051 0.000 1.021 38 S CA 0.275 58.520 58.200 0.075 0.000 0.974 38 S CB -0.471 62.871 63.200 0.236 0.000 0.800 38 S HN 0.214 nan 8.310 nan 0.000 0.484 39 L N 1.363 122.441 121.223 -0.242 0.000 2.027 39 L HA 0.030 4.370 4.340 -0.000 0.000 0.206 39 L C 2.319 178.987 176.870 -0.337 0.000 1.074 39 L CA 1.729 56.224 54.840 -0.576 0.000 0.745 39 L CB -0.738 40.601 42.059 -1.200 0.000 0.898 39 L HN 0.360 nan 8.230 nan 0.000 0.433 40 I N 0.226 120.696 120.570 -0.166 0.000 2.226 40 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 40 I C 2.395 178.495 176.117 -0.028 0.000 1.100 40 I CA 1.403 62.684 61.300 -0.032 0.000 1.374 40 I CB -0.214 37.860 38.000 0.123 0.000 1.057 40 I HN 0.346 nan 8.210 nan 0.000 0.413 41 E N 0.618 120.805 120.200 -0.022 0.000 2.204 41 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 41 E C 2.130 178.714 176.600 -0.026 0.000 0.990 41 E CA 1.085 57.481 56.400 -0.007 0.000 0.821 41 E CB -0.071 29.635 29.700 0.010 0.000 0.750 41 E HN 0.512 nan 8.360 nan 0.000 0.477 42 A N 0.397 123.179 122.820 -0.064 0.000 2.132 42 A HA 0.072 4.392 4.320 -0.000 0.000 0.213 42 A C 1.154 178.682 177.584 -0.092 0.000 1.154 42 A CA 0.146 52.142 52.037 -0.069 0.000 0.753 42 A CB -0.022 18.927 19.000 -0.084 0.000 0.826 42 A HN 0.082 nan 8.150 nan 0.000 0.469 43 M N 0.462 119.987 119.600 -0.125 0.000 2.228 43 M HA 0.261 4.741 4.480 -0.000 0.000 0.326 43 M C -2.311 173.952 176.300 -0.063 0.000 1.122 43 M CA -1.775 53.447 55.300 -0.130 0.000 1.161 43 M CB 0.168 32.651 32.600 -0.196 0.000 1.437 43 M HN -0.101 nan 8.290 nan 0.000 0.465 44 P HA -0.011 nan 4.420 nan 0.000 0.267 44 P C 0.540 177.840 177.300 -0.001 0.000 1.200 44 P CA -0.028 63.059 63.100 -0.022 0.000 0.772 44 P CB 0.526 32.213 31.700 -0.022 0.000 0.855 45 L N 3.254 124.483 121.223 0.010 0.000 2.042 45 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 45 L C 2.096 178.989 176.870 0.037 0.000 1.076 45 L CA 1.881 56.739 54.840 0.029 0.000 0.749 45 L CB -0.362 41.711 42.059 0.024 0.000 0.893 45 L HN 0.473 nan 8.230 nan 0.000 0.432 46 K N -0.897 119.517 120.400 0.023 0.000 2.281 46 K HA -0.271 4.049 4.320 -0.000 0.000 0.203 46 K C 1.876 178.494 176.600 0.029 0.000 1.046 46 K CA 1.688 57.989 56.287 0.024 0.000 0.938 46 K CB -0.488 32.020 32.500 0.013 0.000 0.737 46 K HN 0.191 nan 8.250 nan 0.000 0.458 47 M N 2.065 121.684 119.600 0.031 0.000 2.267 47 M HA -0.160 4.320 4.480 -0.000 0.000 0.263 47 M C 1.516 177.857 176.300 0.067 0.000 1.063 47 M CA 1.723 57.051 55.300 0.046 0.000 1.090 47 M CB -0.196 32.427 32.600 0.039 0.000 1.392 47 M HN 0.200 nan 8.290 nan 0.000 0.422 48 Q N -1.490 118.356 119.800 0.076 0.000 2.444 48 Q HA 0.083 4.423 4.340 -0.000 0.000 0.206 48 Q C 0.775 176.804 176.000 0.048 0.000 0.948 48 Q CA 0.749 56.601 55.803 0.083 0.000 0.946 48 Q CB 0.219 29.066 28.738 0.180 0.000 1.027 48 Q HN 0.440 nan 8.270 nan 0.000 0.513 49 S N -0.573 115.147 115.700 0.034 0.000 2.733 49 S HA 0.305 4.775 4.470 -0.000 0.000 0.247 49 S C -0.056 174.549 174.600 0.008 0.000 1.043 49 S CA -0.360 57.853 58.200 0.022 0.000 1.066 49 S CB 1.136 64.353 63.200 0.028 0.000 1.045 49 S HN 0.280 nan 8.310 nan 0.000 0.586 50 A N 1.259 124.083 122.820 0.007 0.000 2.292 50 A HA 0.581 4.901 4.320 -0.000 0.000 0.319 50 A C 0.927 178.507 177.584 -0.007 0.000 1.206 50 A CA -0.491 51.548 52.037 0.004 0.000 0.835 50 A CB 0.690 19.697 19.000 0.012 0.000 1.164 50 A HN 0.301 nan 8.150 nan 0.000 0.505 51 E N 2.614 122.809 120.200 -0.010 0.000 2.065 51 E HA -0.215 4.135 4.350 -0.000 0.000 0.201 51 E C 1.535 178.122 176.600 -0.021 0.000 1.016 51 E CA 1.814 58.202 56.400 -0.020 0.000 0.818 51 E CB -0.178 29.514 29.700 -0.014 0.000 0.749 51 E HN 0.808 nan 8.360 nan 0.000 0.453 52 G N -0.635 108.163 108.800 -0.003 0.000 3.262 52 G HA2 0.228 4.188 3.960 -0.000 0.000 0.228 52 G HA3 0.228 4.188 3.960 -0.000 0.000 0.228 52 G C 0.352 175.278 174.900 0.043 0.000 1.197 52 G CA 0.241 45.347 45.100 0.009 0.000 0.819 52 G HN 0.357 nan 8.290 nan 0.000 0.531 53 G N -0.267 108.554 108.800 0.034 0.000 3.134 53 G HA2 0.529 4.489 3.960 -0.000 0.000 0.158 53 G HA3 0.529 4.489 3.960 -0.000 0.000 0.158 53 G C -0.422 174.478 174.900 0.001 0.000 1.334 53 G CA -0.720 44.444 45.100 0.107 0.000 1.001 53 G HN 0.304 nan 8.290 nan 0.000 0.600 54 I N 0.030 120.570 120.570 -0.050 0.000 2.433 54 I HA 0.562 4.732 4.170 -0.000 0.000 0.292 54 I C -1.026 174.818 176.117 -0.454 0.000 1.001 54 I CA -0.678 60.396 61.300 -0.377 0.000 1.119 54 I CB 2.001 39.733 38.000 -0.447 0.000 1.289 54 I HN 0.502 nan 8.210 nan 0.000 0.438 55 E N 6.801 126.670 120.200 -0.551 0.000 2.222 55 E HA 0.380 4.730 4.350 -0.000 0.000 0.267 55 E C -1.895 174.358 176.600 -0.577 0.000 0.884 55 E CA -0.706 55.426 56.400 -0.447 0.000 0.764 55 E CB 1.568 31.142 29.700 -0.211 0.000 1.169 55 E HN 0.546 nan 8.360 nan 0.000 0.413 56 F N 3.360 123.293 119.950 -0.029 0.000 2.308 56 F HA 0.244 4.771 4.527 0.000 0.000 0.370 56 F C 0.134 175.923 175.800 -0.019 0.000 1.100 56 F CA -1.000 56.985 58.000 -0.026 0.000 1.108 56 F CB 0.876 39.865 39.000 -0.019 0.000 1.293 56 F HN 0.305 nan 8.300 nan 0.000 0.478 57 D N 1.560 122.026 120.400 0.110 0.000 2.390 57 D HA 0.074 4.714 4.640 -0.000 0.000 0.236 57 D C 1.123 177.472 176.300 0.082 0.000 1.189 57 D CA 0.129 54.170 54.000 0.068 0.000 0.887 57 D CB 1.012 41.834 40.800 0.037 0.000 1.198 57 D HN 0.566 nan 8.370 nan 0.000 0.444 58 A N 1.409 124.261 122.820 0.053 0.000 2.066 58 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 58 A C 1.230 178.833 177.584 0.032 0.000 1.157 58 A CA 1.132 53.194 52.037 0.041 0.000 0.670 58 A CB -0.237 18.780 19.000 0.028 0.000 0.804 58 A HN 0.578 nan 8.150 nan 0.000 0.453 59 D N -2.326 118.093 120.400 0.033 0.000 2.328 59 D HA 0.293 4.933 4.640 -0.000 0.000 0.226 59 D C 1.098 177.417 176.300 0.031 0.000 1.066 59 D CA 0.773 54.789 54.000 0.026 0.000 0.861 59 D CB -0.443 40.370 40.800 0.022 0.000 0.912 59 D HN 0.672 nan 8.370 nan 0.000 0.521 60 G N -0.891 107.937 108.800 0.046 0.000 2.159 60 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.227 60 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.227 60 G C 0.605 175.548 174.900 0.073 0.000 0.986 60 G CA -0.168 44.965 45.100 0.055 0.000 0.651 60 G HN 0.757 nan 8.290 nan 0.000 0.523 61 G N -0.971 107.868 108.800 0.064 0.000 2.539 61 G HA2 0.625 4.585 3.960 -0.000 0.000 0.258 61 G HA3 0.625 4.585 3.960 -0.000 0.000 0.258 61 G C -0.362 174.572 174.900 0.057 0.000 1.202 61 G CA 0.213 45.341 45.100 0.047 0.000 0.851 61 G HN 1.059 nan 8.290 nan 0.000 0.556 62 V N 0.554 120.472 119.914 0.007 0.000 2.577 62 V HA 0.490 4.610 4.120 -0.000 0.000 0.303 62 V C -0.259 175.744 176.094 -0.151 0.000 1.042 62 V CA -0.758 61.496 62.300 -0.076 0.000 0.872 62 V CB 1.785 33.597 31.823 -0.017 0.000 0.998 62 V HN 0.787 nan 8.190 nan 0.000 0.423 63 S N 5.698 121.254 115.700 -0.240 0.000 2.482 63 S HA 0.737 5.207 4.470 -0.000 0.000 0.303 63 S C -0.704 173.706 174.600 -0.316 0.000 1.091 63 S CA -0.604 57.466 58.200 -0.216 0.000 1.057 63 S CB 1.665 64.769 63.200 -0.161 0.000 1.031 63 S HN 0.469 nan 8.310 nan 0.000 0.485 64 I N 2.502 122.904 120.570 -0.280 0.000 2.436 64 I HA 0.492 4.662 4.170 -0.000 0.000 0.289 64 I C 0.773 176.782 176.117 -0.181 0.000 1.010 64 I CA -0.295 60.786 61.300 -0.365 0.000 1.098 64 I CB 1.124 38.861 38.000 -0.438 0.000 1.266 64 I HN 0.775 nan 8.210 nan 0.000 0.434 65 G N 6.586 115.317 108.800 -0.115 0.000 2.521 65 G HA2 0.569 4.529 3.960 -0.000 0.000 0.323 65 G HA3 0.569 4.529 3.960 -0.000 0.000 0.323 65 G C -1.762 173.162 174.900 0.041 0.000 1.211 65 G CA -1.007 44.077 45.100 -0.026 0.000 0.979 65 G HN 0.403 nan 8.290 nan 0.000 0.490 66 P HA -0.088 nan 4.420 nan 0.000 0.218 66 P C 1.081 178.421 177.300 0.067 0.000 1.149 66 P CA 1.178 64.307 63.100 0.049 0.000 0.817 66 P CB 0.461 32.176 31.700 0.025 0.000 0.785 67 E N -1.061 119.178 120.200 0.064 0.000 2.077 67 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 67 E C 1.931 178.573 176.600 0.070 0.000 0.989 67 E CA 0.835 57.265 56.400 0.050 0.000 0.800 67 E CB -0.551 29.171 29.700 0.036 0.000 0.746 67 E HN 0.165 nan 8.360 nan 0.000 0.452 68 F N 1.761 121.684 119.950 -0.045 0.000 2.075 68 F HA -0.144 4.383 4.527 -0.000 0.000 0.297 68 F C 2.416 178.187 175.800 -0.047 0.000 1.113 68 F CA 1.582 59.548 58.000 -0.057 0.000 1.218 68 F CB -0.146 38.810 39.000 -0.074 0.000 0.984 68 F HN -0.223 nan 8.300 nan 0.000 0.472 69 R N 0.316 121.041 120.500 0.376 0.000 2.091 69 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 69 R C 2.356 178.717 176.300 0.101 0.000 1.136 69 R CA 1.417 57.665 56.100 0.247 0.000 0.959 69 R CB -0.720 29.669 30.300 0.149 0.000 0.856 69 R HN 0.415 nan 8.270 nan 0.000 0.437 70 A N 1.123 123.979 122.820 0.060 0.000 1.883 70 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 70 A C 2.205 179.781 177.584 -0.013 0.000 1.186 70 A CA 1.287 53.341 52.037 0.028 0.000 0.624 70 A CB -0.661 18.349 19.000 0.017 0.000 0.822 70 A HN 0.401 nan 8.150 nan 0.000 0.444 71 L N -0.827 120.351 121.223 -0.076 0.000 1.994 71 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 71 L C 2.740 179.535 176.870 -0.126 0.000 1.071 71 L CA 2.088 56.849 54.840 -0.132 0.000 0.745 71 L CB -0.428 41.486 42.059 -0.242 0.000 0.892 71 L HN 0.669 nan 8.230 nan 0.000 0.431 72 E N -0.376 119.710 120.200 -0.189 0.000 2.114 72 E HA -0.250 4.100 4.350 -0.000 0.000 0.199 72 E C 1.963 178.555 176.600 -0.014 0.000 1.008 72 E CA 1.410 57.755 56.400 -0.092 0.000 0.810 72 E CB -0.224 29.465 29.700 -0.019 0.000 0.739 72 E HN 0.577 nan 8.360 nan 0.000 0.456 73 G N 0.761 109.532 108.800 -0.048 0.000 2.491 73 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.218 73 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.218 73 G C 1.691 176.429 174.900 -0.271 0.000 1.180 73 G CA 1.366 46.388 45.100 -0.130 0.000 0.774 73 G HN 0.453 nan 8.290 nan 0.000 0.562 74 A N -0.216 122.550 122.820 -0.089 0.000 1.933 74 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 74 A C 2.145 179.665 177.584 -0.107 0.000 1.175 74 A CA 1.719 53.709 52.037 -0.078 0.000 0.628 74 A CB -0.722 18.262 19.000 -0.027 0.000 0.814 74 A HN 0.638 nan 8.150 nan 0.000 0.444 75 W N 0.753 121.895 121.300 -0.264 0.000 2.355 75 W HA -0.120 4.540 4.660 -0.000 0.000 0.309 75 W C 2.397 178.746 176.519 -0.284 0.000 1.206 75 W CA 2.159 59.355 57.345 -0.248 0.000 1.284 75 W CB -0.443 28.879 29.460 -0.230 0.000 1.145 75 W HN 0.340 nan 8.180 nan 0.000 0.502 76 A N 0.571 123.089 122.820 -0.504 0.000 1.892 76 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 76 A C 1.835 179.023 177.584 -0.661 0.000 1.188 76 A CA 2.227 53.739 52.037 -0.875 0.000 0.631 76 A CB -1.086 17.004 19.000 -1.517 0.000 0.822 76 A HN 0.528 nan 8.150 nan 0.000 0.447 77 E N -0.914 118.916 120.200 -0.616 0.000 2.085 77 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 77 E C 2.141 178.624 176.600 -0.196 0.000 0.994 77 E CA 0.831 57.083 56.400 -0.247 0.000 0.801 77 E CB -0.404 29.236 29.700 -0.101 0.000 0.743 77 E HN 0.636 nan 8.360 nan 0.000 0.453 78 G N 0.819 109.461 108.800 -0.264 0.000 2.418 78 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 78 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 78 G C 1.740 176.475 174.900 -0.274 0.000 1.158 78 G CA 0.644 45.605 45.100 -0.233 0.000 0.771 78 G HN 0.125 nan 8.290 nan 0.000 0.545 79 V N 0.510 120.161 119.914 -0.437 0.000 2.343 79 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 79 V C 3.041 179.042 176.094 -0.155 0.000 1.051 79 V CA 1.473 63.555 62.300 -0.364 0.000 1.036 79 V CB -0.276 31.215 31.823 -0.552 0.000 0.654 79 V HN 0.250 nan 8.190 nan 0.000 0.451 80 V N 0.313 120.164 119.914 -0.104 0.000 2.407 80 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 80 V C 2.670 178.751 176.094 -0.021 0.000 1.055 80 V CA 1.909 64.204 62.300 -0.008 0.000 1.049 80 V CB -1.088 30.779 31.823 0.074 0.000 0.662 80 V HN 0.568 nan 8.190 nan 0.000 0.455 81 A N -0.846 121.945 122.820 -0.047 0.000 1.972 81 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 81 A C 2.236 179.796 177.584 -0.039 0.000 1.169 81 A CA 2.015 54.030 52.037 -0.037 0.000 0.635 81 A CB -0.445 18.526 19.000 -0.049 0.000 0.810 81 A HN 0.500 nan 8.150 nan 0.000 0.446 82 M N -0.815 118.754 119.600 -0.052 0.000 2.132 82 M HA -0.106 4.374 4.480 -0.000 0.000 0.263 82 M C 2.549 178.830 176.300 -0.033 0.000 1.065 82 M CA 1.258 56.539 55.300 -0.032 0.000 1.122 82 M CB -0.336 32.260 32.600 -0.007 0.000 1.365 82 M HN 0.496 nan 8.290 nan 0.000 0.411 83 A N 0.286 123.085 122.820 -0.034 0.000 1.858 83 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 83 A C 2.069 179.629 177.584 -0.040 0.000 1.190 83 A CA 1.882 53.892 52.037 -0.045 0.000 0.617 83 A CB -0.650 18.333 19.000 -0.029 0.000 0.827 83 A HN 0.335 nan 8.150 nan 0.000 0.443 84 R N -0.389 120.099 120.500 -0.021 0.000 2.117 84 R HA -0.114 4.226 4.340 -0.000 0.000 0.243 84 R C 2.125 178.412 176.300 -0.022 0.000 1.143 84 R CA 1.523 57.615 56.100 -0.013 0.000 0.968 84 R CB -0.531 29.768 30.300 -0.002 0.000 0.863 84 R HN 0.497 nan 8.270 nan 0.000 0.444 85 A N -1.194 121.610 122.820 -0.027 0.000 2.209 85 A HA 0.168 4.488 4.320 -0.000 0.000 0.212 85 A C 1.359 178.918 177.584 -0.040 0.000 1.158 85 A CA 1.069 53.089 52.037 -0.028 0.000 0.742 85 A CB -0.318 18.667 19.000 -0.026 0.000 0.790 85 A HN 0.506 nan 8.150 nan 0.000 0.472 86 G N -2.853 105.913 108.800 -0.055 0.000 2.148 86 G HA2 0.197 4.157 3.960 -0.000 0.000 0.203 86 G HA3 0.197 4.157 3.960 -0.000 0.000 0.203 86 G C 0.196 175.025 174.900 -0.119 0.000 0.993 86 G CA 0.070 45.122 45.100 -0.080 0.000 0.661 86 G HN 1.521 nan 8.290 nan 0.000 0.518 87 A N 0.424 123.175 122.820 -0.114 0.000 2.301 87 A HA 0.803 5.123 4.320 -0.000 0.000 0.312 87 A C 0.585 178.022 177.584 -0.245 0.000 1.182 87 A CA -0.476 51.470 52.037 -0.151 0.000 0.826 87 A CB 0.499 19.459 19.000 -0.067 0.000 1.134 87 A HN 0.411 nan 8.150 nan 0.000 0.501 88 R N 2.014 122.241 120.500 -0.454 0.000 2.248 88 R HA 0.338 4.678 4.340 -0.000 0.000 0.328 88 R C -0.739 175.340 176.300 -0.370 0.000 1.067 88 R CA -0.132 55.469 56.100 -0.831 0.000 0.924 88 R CB 0.387 29.506 30.300 -1.969 0.000 1.013 88 R HN 0.511 nan 8.270 nan 0.000 0.454 89 I N 5.071 125.608 120.570 -0.055 0.000 2.441 89 I HA 0.385 4.555 4.170 -0.000 0.000 0.295 89 I C 0.306 176.595 176.117 0.288 0.000 0.994 89 I CA -0.908 60.479 61.300 0.146 0.000 1.144 89 I CB 1.588 39.643 38.000 0.092 0.000 1.314 89 I HN 0.525 nan 8.210 nan 0.000 0.445 90 I N 5.902 126.591 120.570 0.198 0.000 2.404 90 I HA 0.408 4.578 4.170 -0.000 0.000 0.293 90 I C -0.497 175.635 176.117 0.025 0.000 0.992 90 I CA -0.643 60.698 61.300 0.069 0.000 1.149 90 I CB 2.162 40.166 38.000 0.007 0.000 1.315 90 I HN 0.214 nan 8.210 nan 0.000 0.446 91 I N 5.076 125.616 120.570 -0.050 0.000 2.389 91 I HA 0.213 4.383 4.170 -0.000 0.000 0.288 91 I C -0.432 175.689 176.117 0.007 0.000 0.999 91 I CA -0.316 60.989 61.300 0.008 0.000 1.129 91 I CB 1.542 39.430 38.000 -0.187 0.000 1.288 91 I HN 0.511 nan 8.210 nan 0.000 0.444 92 D N 5.882 126.346 120.400 0.107 0.000 2.456 92 D HA 0.223 4.863 4.640 -0.000 0.000 0.219 92 D C -0.531 175.854 176.300 0.142 0.000 1.126 92 D CA 0.080 54.118 54.000 0.064 0.000 0.890 92 D CB 0.765 41.598 40.800 0.055 0.000 1.025 92 D HN 0.387 nan 8.370 nan 0.000 0.511 93 D N 1.598 122.063 120.400 0.108 0.000 2.592 93 D HA 0.509 5.149 4.640 -0.000 0.000 0.259 93 D C -1.008 175.343 176.300 0.084 0.000 1.144 93 D CA -0.859 53.280 54.000 0.232 0.000 1.080 93 D CB 1.954 43.068 40.800 0.523 0.000 1.225 93 D HN 0.059 nan 8.370 nan 0.000 0.619 94 V N 2.313 122.350 119.914 0.205 0.000 2.516 94 V HA 0.190 4.310 4.120 -0.000 0.000 0.271 94 V C -0.622 175.670 176.094 0.329 0.000 0.992 94 V CA -0.754 61.620 62.300 0.124 0.000 0.857 94 V CB 0.815 32.701 31.823 0.104 0.000 1.047 94 V HN 0.355 nan 8.190 nan 0.000 0.455 95 F N 4.645 124.672 119.950 0.129 0.000 2.670 95 F HA 0.224 4.751 4.527 0.000 0.000 0.345 95 F C 1.480 177.322 175.800 0.070 0.000 1.303 95 F CA -0.369 57.714 58.000 0.139 0.000 1.172 95 F CB -0.612 38.485 39.000 0.162 0.000 1.602 95 F HN 0.397 nan 8.300 nan 0.000 0.679 96 L N 1.260 122.623 121.223 0.234 0.000 2.131 96 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 96 L C 2.322 179.254 176.870 0.103 0.000 1.092 96 L CA 1.386 56.298 54.840 0.121 0.000 0.759 96 L CB -0.468 41.627 42.059 0.061 0.000 0.903 96 L HN 0.625 nan 8.230 nan 0.000 0.435 97 G N -1.025 107.835 108.800 0.101 0.000 3.262 97 G HA2 0.342 4.302 3.960 -0.000 0.000 0.228 97 G HA3 0.342 4.302 3.960 -0.000 0.000 0.228 97 G C 1.077 176.017 174.900 0.067 0.000 1.197 97 G CA 0.376 45.510 45.100 0.056 0.000 0.819 97 G HN 0.492 nan 8.290 nan 0.000 0.531 98 G N 0.629 109.511 108.800 0.137 0.000 2.652 98 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.318 98 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.318 98 G C 1.669 176.623 174.900 0.091 0.000 1.295 98 G CA 1.503 46.696 45.100 0.155 0.000 0.999 98 G HN 1.237 nan 8.290 nan 0.000 0.548 99 A N -0.375 122.473 122.820 0.047 0.000 1.917 99 A HA 0.146 4.465 4.320 -0.000 0.000 0.219 99 A C 3.102 180.646 177.584 -0.066 0.000 1.182 99 A CA 3.855 55.882 52.037 -0.017 0.000 0.633 99 A CB -1.196 17.790 19.000 -0.023 0.000 0.819 99 A HN 2.306 nan 8.150 nan 0.000 0.448 100 A N -0.215 122.577 122.820 -0.047 0.000 1.917 100 A HA 0.034 4.354 4.320 -0.000 0.000 0.219 100 A C 2.526 180.046 177.584 -0.108 0.000 1.182 100 A CA 2.546 54.545 52.037 -0.063 0.000 0.633 100 A CB -1.089 17.889 19.000 -0.037 0.000 0.819 100 A HN 1.184 nan 8.150 nan 0.000 0.448 101 A N -0.962 121.767 122.820 -0.151 0.000 1.877 101 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 101 A C 2.216 179.532 177.584 -0.446 0.000 1.186 101 A CA 1.870 53.729 52.037 -0.296 0.000 0.620 101 A CB -0.648 18.151 19.000 -0.335 0.000 0.822 101 A HN 0.680 nan 8.150 nan 0.000 0.443 102 Q N -0.820 118.669 119.800 -0.518 0.000 2.135 102 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 102 Q C 1.820 177.807 176.000 -0.022 0.000 0.981 102 Q CA 1.690 57.352 55.803 -0.234 0.000 0.856 102 Q CB -0.102 28.559 28.738 -0.128 0.000 0.902 102 Q HN 0.579 nan 8.270 nan 0.000 0.425 103 E N 0.585 120.730 120.200 -0.091 0.000 2.051 103 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 103 E C 1.926 178.509 176.600 -0.029 0.000 0.991 103 E CA 1.017 57.379 56.400 -0.063 0.000 0.799 103 E CB -0.281 29.367 29.700 -0.086 0.000 0.748 103 E HN 0.359 nan 8.360 nan 0.000 0.449 104 R N -0.569 119.889 120.500 -0.069 0.000 2.103 104 R HA -0.191 4.149 4.340 -0.000 0.000 0.242 104 R C 2.274 178.574 176.300 0.000 0.000 1.142 104 R CA 1.906 57.934 56.100 -0.120 0.000 0.960 104 R CB -0.353 29.878 30.300 -0.116 0.000 0.858 104 R HN 0.232 nan 8.270 nan 0.000 0.439 105 W N 0.144 121.559 121.300 0.192 0.000 2.379 105 W HA -0.090 4.570 4.660 0.000 0.000 0.307 105 W C 2.571 179.301 176.519 0.353 0.000 1.200 105 W CA 0.886 58.461 57.345 0.383 0.000 1.297 105 W CB -0.123 29.613 29.460 0.460 0.000 1.140 105 W HN 0.091 nan 8.180 nan 0.000 0.507 106 R N 0.434 121.265 120.500 0.552 0.000 2.119 106 R HA -0.235 4.105 4.340 -0.000 0.000 0.246 106 R C 2.436 178.851 176.300 0.192 0.000 1.146 106 R CA 2.209 58.521 56.100 0.354 0.000 0.962 106 R CB -0.791 29.579 30.300 0.117 0.000 0.863 106 R HN 0.236 nan 8.270 nan 0.000 0.442 107 S N -0.042 115.676 115.700 0.029 0.000 2.356 107 S HA -0.143 4.327 4.470 -0.000 0.000 0.223 107 S C 1.891 176.426 174.600 -0.109 0.000 1.032 107 S CA 1.120 59.237 58.200 -0.139 0.000 1.005 107 S CB -0.604 62.372 63.200 -0.373 0.000 0.867 107 S HN 0.290 nan 8.310 nan 0.000 0.449 108 F N 1.508 121.531 119.950 0.122 0.000 2.206 108 F HA 0.045 4.572 4.527 -0.000 0.000 0.298 108 F C 2.597 178.492 175.800 0.158 0.000 1.090 108 F CA 0.721 58.789 58.000 0.113 0.000 1.323 108 F CB -0.385 38.671 39.000 0.094 0.000 1.028 108 F HN 0.088 nan 8.300 nan 0.000 0.492 109 V N -0.355 119.810 119.914 0.417 0.000 2.358 109 V HA -0.023 4.097 4.120 -0.000 0.000 0.246 109 V C 1.878 178.095 176.094 0.206 0.000 1.047 109 V CA 1.232 63.716 62.300 0.307 0.000 1.035 109 V CB -1.298 30.734 31.823 0.349 0.000 0.658 109 V HN 0.599 nan 8.190 nan 0.000 0.452 110 G N 1.573 110.481 108.800 0.180 0.000 2.550 110 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.277 110 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.277 110 G C 0.342 175.315 174.900 0.123 0.000 1.190 110 G CA 0.420 45.593 45.100 0.121 0.000 0.971 110 G HN 0.669 nan 8.290 nan 0.000 0.559 111 D N 0.560 121.016 120.400 0.094 0.000 2.325 111 D HA 0.333 4.973 4.640 -0.000 0.000 0.234 111 D C 1.000 177.356 176.300 0.094 0.000 1.122 111 D CA -0.140 53.914 54.000 0.089 0.000 0.850 111 D CB 0.005 40.843 40.800 0.064 0.000 0.921 111 D HN 0.509 nan 8.370 nan 0.000 0.513 112 L N 1.329 122.616 121.223 0.107 0.000 2.416 112 L HA 0.139 4.479 4.340 -0.000 0.000 0.272 112 L C 0.222 177.158 176.870 0.110 0.000 1.161 112 L CA 0.000 54.896 54.840 0.093 0.000 0.845 112 L CB 0.767 42.878 42.059 0.087 0.000 1.119 112 L HN -0.040 nan 8.230 nan 0.000 0.464 113 D N 4.108 124.563 120.400 0.091 0.000 2.346 113 D HA 0.136 4.776 4.640 -0.000 0.000 0.260 113 D C -1.062 175.295 176.300 0.096 0.000 1.252 113 D CA 0.044 54.109 54.000 0.108 0.000 0.895 113 D CB 0.656 41.512 40.800 0.094 0.000 1.097 113 D HN 0.267 nan 8.370 nan 0.000 0.489 114 V N 5.404 125.390 119.914 0.119 0.000 2.680 114 V HA 0.295 4.415 4.120 -0.000 0.000 0.309 114 V C 0.214 176.305 176.094 -0.005 0.000 1.052 114 V CA -0.938 61.350 62.300 -0.020 0.000 0.908 114 V CB 2.306 34.026 31.823 -0.170 0.000 1.001 114 V HN 0.486 nan 8.190 nan 0.000 0.431 115 L N 4.326 125.476 121.223 -0.121 0.000 2.264 115 L HA 0.457 4.797 4.340 -0.000 0.000 0.287 115 L C -1.292 175.490 176.870 -0.146 0.000 1.039 115 L CA -0.333 54.495 54.840 -0.021 0.000 0.829 115 L CB 0.684 42.730 42.059 -0.021 0.000 1.211 115 L HN 0.737 nan 8.230 nan 0.000 0.427 116 W N 5.466 126.807 121.300 0.068 0.000 2.437 116 W HA 0.370 5.030 4.660 -0.000 0.000 0.312 116 W C -0.127 176.484 176.519 0.155 0.000 1.242 116 W CA -0.284 57.139 57.345 0.129 0.000 1.340 116 W CB 0.765 30.329 29.460 0.175 0.000 1.327 116 W HN 0.123 nan 8.180 nan 0.000 0.476 117 V N 3.686 123.705 119.914 0.175 0.000 2.483 117 V HA 0.794 4.914 4.120 -0.000 0.000 0.295 117 V C 0.495 176.451 176.094 -0.231 0.000 1.035 117 V CA -1.004 61.286 62.300 -0.015 0.000 0.896 117 V CB 1.418 33.163 31.823 -0.129 0.000 0.986 117 V HN 0.599 nan 8.190 nan 0.000 0.447 118 G N 2.784 111.173 108.800 -0.685 0.000 2.417 118 G HA2 0.575 4.535 3.960 -0.000 0.000 0.320 118 G HA3 0.575 4.535 3.960 -0.000 0.000 0.320 118 G C -1.040 173.560 174.900 -0.501 0.000 1.204 118 G CA -0.383 43.988 45.100 -1.214 0.000 0.923 118 G HN 0.550 nan 8.290 nan 0.000 0.466 119 V N 3.919 123.675 119.914 -0.262 0.000 2.293 119 V HA 0.405 4.525 4.120 -0.000 0.000 0.275 119 V C 0.388 176.449 176.094 -0.055 0.000 1.021 119 V CA -0.739 61.471 62.300 -0.150 0.000 0.815 119 V CB 0.533 32.281 31.823 -0.124 0.000 1.025 119 V HN 0.729 nan 8.190 nan 0.000 0.448 120 R N 2.416 122.827 120.500 -0.148 0.000 2.596 120 R HA 0.856 5.196 4.340 -0.000 0.000 0.267 120 R C -0.753 175.478 176.300 -0.115 0.000 1.026 120 R CA -0.471 55.522 56.100 -0.179 0.000 1.087 120 R CB 1.838 31.975 30.300 -0.271 0.000 1.132 120 R HN 0.659 nan 8.270 nan 0.000 0.531 121 C N 1.232 120.464 119.300 -0.113 0.000 3.218 121 C HA 0.127 4.587 4.460 -0.000 0.000 0.420 121 C C -1.551 173.367 174.990 -0.120 0.000 0.987 121 C CA -0.944 58.009 59.018 -0.108 0.000 1.196 121 C CB 1.079 28.752 27.740 -0.111 0.000 1.576 121 C HN 0.827 nan 8.230 nan 0.000 0.594 122 D N 2.919 123.282 120.400 -0.062 0.000 2.533 122 D HA 0.221 4.861 4.640 -0.000 0.000 0.236 122 D C 1.321 177.578 176.300 -0.073 0.000 1.137 122 D CA 1.339 55.343 54.000 0.006 0.000 0.867 122 D CB 1.169 41.985 40.800 0.027 0.000 1.170 122 D HN 0.857 nan 8.370 nan 0.000 0.474 123 G N 2.554 111.292 108.800 -0.103 0.000 2.529 123 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.219 123 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.219 123 G C 1.521 176.401 174.900 -0.035 0.000 1.177 123 G CA 1.296 46.311 45.100 -0.142 0.000 0.773 123 G HN 0.587 nan 8.290 nan 0.000 0.573 124 A N -0.062 122.773 122.820 0.026 0.000 1.892 124 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 124 A C 2.647 180.220 177.584 -0.018 0.000 1.188 124 A CA 2.261 54.307 52.037 0.014 0.000 0.631 124 A CB -0.779 18.240 19.000 0.031 0.000 0.822 124 A HN 0.354 nan 8.150 nan 0.000 0.447 125 V N -0.263 119.630 119.914 -0.035 0.000 2.358 125 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 125 V C 3.037 179.090 176.094 -0.067 0.000 1.047 125 V CA 1.860 64.124 62.300 -0.061 0.000 1.035 125 V CB -1.312 30.451 31.823 -0.100 0.000 0.658 125 V HN 0.634 nan 8.190 nan 0.000 0.452 126 A N -0.413 122.361 122.820 -0.077 0.000 1.902 126 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 126 A C 2.317 179.865 177.584 -0.060 0.000 1.181 126 A CA 1.989 53.978 52.037 -0.079 0.000 0.623 126 A CB -0.534 18.405 19.000 -0.102 0.000 0.818 126 A HN 0.596 nan 8.150 nan 0.000 0.443 127 E N -0.491 119.679 120.200 -0.049 0.000 2.153 127 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 127 E C 2.030 178.612 176.600 -0.031 0.000 0.988 127 E CA 1.002 57.382 56.400 -0.034 0.000 0.811 127 E CB -0.344 29.344 29.700 -0.020 0.000 0.746 127 E HN 0.550 nan 8.360 nan 0.000 0.466 128 G N 0.839 109.619 108.800 -0.033 0.000 2.404 128 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.215 128 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.215 128 G C 1.640 176.519 174.900 -0.035 0.000 1.174 128 G CA 0.512 45.594 45.100 -0.030 0.000 0.780 128 G HN 0.177 nan 8.290 nan 0.000 0.537 129 R N 0.178 120.652 120.500 -0.044 0.000 2.120 129 R HA -0.002 4.338 4.340 -0.000 0.000 0.234 129 R C 2.410 178.685 176.300 -0.043 0.000 1.123 129 R CA 1.168 57.240 56.100 -0.046 0.000 0.975 129 R CB -0.266 30.000 30.300 -0.056 0.000 0.866 129 R HN 0.514 nan 8.270 nan 0.000 0.446 130 E N 0.138 120.313 120.200 -0.042 0.000 2.085 130 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 130 E C 1.340 177.919 176.600 -0.035 0.000 0.994 130 E CA 1.714 58.090 56.400 -0.040 0.000 0.801 130 E CB 0.135 29.813 29.700 -0.037 0.000 0.743 130 E HN 0.218 nan 8.360 nan 0.000 0.453 131 T N 0.343 114.879 114.554 -0.031 0.000 2.737 131 T HA -0.093 4.257 4.350 -0.000 0.000 0.265 131 T C 1.834 176.517 174.700 -0.027 0.000 1.038 131 T CA 1.236 63.320 62.100 -0.026 0.000 1.144 131 T CB -0.289 68.566 68.868 -0.021 0.000 0.866 131 T HN 0.340 nan 8.240 nan 0.000 0.434 132 A N 2.362 125.165 122.820 -0.029 0.000 1.940 132 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 132 A C 2.281 179.847 177.584 -0.030 0.000 1.176 132 A CA 1.970 53.990 52.037 -0.028 0.000 0.631 132 A CB -0.492 18.490 19.000 -0.031 0.000 0.814 132 A HN 0.691 nan 8.150 nan 0.000 0.446 133 R N -1.756 118.724 120.500 -0.034 0.000 2.119 133 R HA 0.254 4.594 4.340 -0.000 0.000 0.222 133 R C 1.534 177.814 176.300 -0.035 0.000 1.088 133 R CA 1.041 57.120 56.100 -0.035 0.000 0.984 133 R CB -0.946 29.330 30.300 -0.040 0.000 0.884 133 R HN 0.788 nan 8.270 nan 0.000 0.447 134 G N 1.751 110.530 108.800 -0.035 0.000 2.180 134 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.263 134 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.263 134 G C 0.106 174.981 174.900 -0.041 0.000 0.989 134 G CA 0.785 45.864 45.100 -0.035 0.000 0.692 134 G HN 0.731 nan 8.290 nan 0.000 0.526 135 D N -1.275 119.096 120.400 -0.048 0.000 2.623 135 D HA 0.269 4.909 4.640 -0.000 0.000 0.252 135 D C 0.731 176.984 176.300 -0.078 0.000 1.294 135 D CA -0.336 53.629 54.000 -0.058 0.000 0.824 135 D CB 0.439 41.209 40.800 -0.051 0.000 1.070 135 D HN 0.272 nan 8.370 nan 0.000 0.487 136 R N -0.356 120.098 120.500 -0.077 0.000 2.888 136 R HA 0.490 4.830 4.340 -0.000 0.000 0.264 136 R C -0.764 175.482 176.300 -0.090 0.000 1.045 136 R CA -0.999 55.044 56.100 -0.096 0.000 0.962 136 R CB 1.892 32.149 30.300 -0.073 0.000 1.210 136 R HN -0.117 nan 8.270 nan 0.000 0.479 137 V N 1.985 121.836 119.914 -0.104 0.000 2.427 137 V HA 0.184 4.304 4.120 -0.000 0.000 0.268 137 V C 0.773 176.846 176.094 -0.035 0.000 1.046 137 V CA -0.775 61.484 62.300 -0.069 0.000 0.970 137 V CB 0.672 32.458 31.823 -0.061 0.000 1.001 137 V HN 0.827 nan 8.190 nan 0.000 0.476 138 A N 4.539 127.343 122.820 -0.026 0.000 2.580 138 A HA 0.446 4.766 4.320 -0.000 0.000 0.244 138 A C 1.553 179.134 177.584 -0.005 0.000 1.045 138 A CA 0.890 52.917 52.037 -0.016 0.000 0.761 138 A CB -0.590 18.402 19.000 -0.013 0.000 0.962 138 A HN 2.041 nan 8.150 nan 0.000 0.512 139 G N 1.576 110.374 108.800 -0.004 0.000 2.278 139 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.210 139 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.210 139 G C 1.040 175.945 174.900 0.008 0.000 1.000 139 G CA 0.485 45.589 45.100 0.005 0.000 0.635 139 G HN 0.591 nan 8.290 nan 0.000 0.495 140 M N 0.885 120.487 119.600 0.005 0.000 2.086 140 M HA 0.085 4.565 4.480 -0.000 0.000 0.261 140 M C 3.025 179.321 176.300 -0.006 0.000 1.067 140 M CA 2.238 57.544 55.300 0.011 0.000 1.116 140 M CB -0.649 31.956 32.600 0.010 0.000 1.348 140 M HN 0.492 nan 8.290 nan 0.000 0.407 141 A N 0.956 123.762 122.820 -0.023 0.000 1.869 141 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 141 A C 2.440 179.988 177.584 -0.059 0.000 1.203 141 A CA 2.698 54.708 52.037 -0.045 0.000 0.638 141 A CB -1.257 17.714 19.000 -0.049 0.000 0.831 141 A HN 0.532 nan 8.150 nan 0.000 0.450 142 A N -0.591 122.207 122.820 -0.037 0.000 1.877 142 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 142 A C 2.107 179.689 177.584 -0.004 0.000 1.186 142 A CA 1.960 53.982 52.037 -0.025 0.000 0.620 142 A CB -0.532 18.475 19.000 0.012 0.000 0.822 142 A HN 0.575 nan 8.150 nan 0.000 0.443 143 K N -0.711 119.697 120.400 0.014 0.000 2.152 143 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 143 K C 2.184 178.803 176.600 0.031 0.000 1.048 143 K CA 1.813 58.121 56.287 0.035 0.000 0.933 143 K CB -0.151 32.369 32.500 0.033 0.000 0.721 143 K HN 0.648 nan 8.250 nan 0.000 0.447 144 Q N -0.540 119.259 119.800 -0.003 0.000 2.339 144 Q HA 0.123 4.463 4.340 -0.000 0.000 0.205 144 Q C 2.064 178.033 176.000 -0.052 0.000 0.925 144 Q CA 0.461 56.259 55.803 -0.008 0.000 0.898 144 Q CB 0.171 28.902 28.738 -0.011 0.000 1.013 144 Q HN 0.280 nan 8.270 nan 0.000 0.504 145 A N 0.567 123.285 122.820 -0.171 0.000 1.969 145 A HA -0.274 4.046 4.320 -0.000 0.000 0.223 145 A C 1.272 178.596 177.584 -0.433 0.000 1.218 145 A CA 2.013 53.795 52.037 -0.424 0.000 0.667 145 A CB -0.609 17.911 19.000 -0.800 0.000 0.826 145 A HN 0.517 nan 8.150 nan 0.000 0.472 146 Y N -2.031 118.362 120.300 0.156 0.000 2.678 146 Y HA 0.099 4.649 4.550 -0.000 0.000 0.274 146 Y C 2.435 178.463 175.900 0.213 0.000 1.114 146 Y CA 0.281 58.505 58.100 0.207 0.000 1.274 146 Y CB -0.411 38.119 38.460 0.117 0.000 1.438 146 Y HN 0.115 nan 8.280 nan 0.000 0.493 147 V N -1.575 118.511 119.914 0.287 0.000 2.511 147 V HA -0.265 3.855 4.120 -0.000 0.000 0.257 147 V C 1.715 177.905 176.094 0.161 0.000 1.088 147 V CA 1.852 64.267 62.300 0.192 0.000 1.098 147 V CB -1.633 30.269 31.823 0.132 0.000 0.674 147 V HN 0.287 nan 8.190 nan 0.000 0.470 148 V N 1.026 121.004 119.914 0.108 0.000 2.594 148 V HA -0.227 3.893 4.120 -0.000 0.000 0.253 148 V C 2.344 178.419 176.094 -0.031 0.000 1.069 148 V CA 2.607 64.902 62.300 -0.008 0.000 1.082 148 V CB -1.163 30.543 31.823 -0.194 0.000 0.680 148 V HN 0.746 nan 8.190 nan 0.000 0.469 149 H N -0.974 118.239 119.070 0.237 0.000 2.595 149 H HA 0.214 4.770 4.556 -0.000 0.000 0.265 149 H C 0.868 176.317 175.328 0.203 0.000 0.953 149 H CA -0.306 55.916 56.048 0.291 0.000 1.197 149 H CB -0.043 29.913 29.762 0.323 0.000 1.438 149 H HN 0.453 nan 8.280 nan 0.000 0.531 150 E N 1.212 121.573 120.200 0.268 0.000 2.614 150 E HA 0.072 4.422 4.350 -0.000 0.000 0.245 150 E C 0.782 177.450 176.600 0.114 0.000 1.039 150 E CA 0.683 57.185 56.400 0.169 0.000 0.948 150 E CB 0.042 29.824 29.700 0.136 0.000 0.937 150 E HN 0.678 nan 8.360 nan 0.000 0.498 151 G N 2.082 110.927 108.800 0.076 0.000 2.159 151 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.256 151 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.256 151 G C 0.268 175.156 174.900 -0.021 0.000 0.977 151 G CA 0.078 45.191 45.100 0.022 0.000 0.652 151 G HN 0.426 nan 8.290 nan 0.000 0.531 152 V N 0.627 120.529 119.914 -0.020 0.000 2.481 152 V HA 0.537 4.657 4.120 -0.000 0.000 0.286 152 V C 0.286 176.122 176.094 -0.431 0.000 1.042 152 V CA -0.553 61.650 62.300 -0.161 0.000 0.928 152 V CB 1.667 33.467 31.823 -0.039 0.000 0.986 152 V HN 0.376 nan 8.190 nan 0.000 0.462 153 E N 3.719 123.640 120.200 -0.465 0.000 2.133 153 E HA 0.522 4.872 4.350 -0.000 0.000 0.274 153 E C -1.575 174.765 176.600 -0.433 0.000 0.930 153 E CA -0.377 55.779 56.400 -0.406 0.000 0.770 153 E CB 1.516 31.060 29.700 -0.260 0.000 1.104 153 E HN 0.642 nan 8.360 nan 0.000 0.403 154 Y N 0.760 121.116 120.300 0.094 0.000 2.567 154 Y HA 0.231 4.781 4.550 0.000 0.000 0.333 154 Y C 1.004 176.968 175.900 0.107 0.000 1.106 154 Y CA -0.857 57.334 58.100 0.153 0.000 1.157 154 Y CB 1.178 39.716 38.460 0.130 0.000 1.277 154 Y HN 0.453 nan 8.280 nan 0.000 0.490 155 D N 0.067 120.654 120.400 0.311 0.000 2.355 155 D HA 0.135 4.775 4.640 -0.000 0.000 0.206 155 D C -0.475 175.842 176.300 0.028 0.000 1.010 155 D CA 0.937 55.041 54.000 0.173 0.000 0.875 155 D CB 0.890 41.811 40.800 0.201 0.000 0.966 155 D HN 0.150 nan 8.370 nan 0.000 0.512 156 V N 0.642 120.553 119.914 -0.006 0.000 2.932 156 V HA 0.341 4.461 4.120 -0.000 0.000 0.307 156 V C -0.776 175.247 176.094 -0.119 0.000 1.147 156 V CA -0.871 61.307 62.300 -0.204 0.000 0.951 156 V CB 3.176 34.724 31.823 -0.458 0.000 1.031 156 V HN -0.177 nan 8.190 nan 0.000 0.426 157 E N 1.647 121.771 120.200 -0.127 0.000 2.256 157 E HA 0.714 5.064 4.350 -0.000 0.000 0.268 157 E C -1.376 175.146 176.600 -0.130 0.000 0.877 157 E CA -0.654 55.650 56.400 -0.160 0.000 0.757 157 E CB 2.848 32.496 29.700 -0.087 0.000 1.183 157 E HN 0.666 nan 8.360 nan 0.000 0.418 158 V N -0.642 119.179 119.914 -0.156 0.000 2.914 158 V HA 0.627 4.747 4.120 -0.000 0.000 0.314 158 V C -0.791 175.235 176.094 -0.112 0.000 1.084 158 V CA -0.834 61.401 62.300 -0.109 0.000 0.963 158 V CB 2.209 33.966 31.823 -0.111 0.000 1.025 158 V HN 0.656 nan 8.190 nan 0.000 0.432 159 D N 2.335 122.691 120.400 -0.075 0.000 2.505 159 D HA 0.287 4.927 4.640 -0.000 0.000 0.250 159 D C 0.952 177.215 176.300 -0.061 0.000 1.164 159 D CA 0.309 54.268 54.000 -0.068 0.000 0.870 159 D CB 2.337 43.118 40.800 -0.032 0.000 1.160 159 D HN 0.942 nan 8.370 nan 0.000 0.549 160 T N 0.132 114.634 114.554 -0.087 0.000 3.160 160 T HA -0.049 4.301 4.350 -0.000 0.000 0.257 160 T C 1.512 176.139 174.700 -0.121 0.000 1.147 160 T CA 0.570 62.613 62.100 -0.096 0.000 1.064 160 T CB -0.126 68.679 68.868 -0.104 0.000 0.949 160 T HN 0.249 nan 8.240 nan 0.000 0.526 161 T N 1.584 116.053 114.554 -0.141 0.000 2.759 161 T HA -0.128 4.222 4.350 -0.000 0.000 0.269 161 T C 0.863 175.245 174.700 -0.530 0.000 1.042 161 T CA 1.754 63.673 62.100 -0.301 0.000 1.140 161 T CB -0.303 68.405 68.868 -0.267 0.000 0.864 161 T HN 0.767 nan 8.240 nan 0.000 0.455 162 H N -0.690 118.361 119.070 -0.031 0.000 3.007 162 H HA 0.419 4.975 4.556 -0.000 0.000 0.251 162 H C -0.295 175.013 175.328 -0.034 0.000 1.188 162 H CA -0.348 55.684 56.048 -0.027 0.000 1.017 162 H CB 0.707 30.459 29.762 -0.016 0.000 1.805 162 H HN 0.067 nan 8.280 nan 0.000 0.659 163 K N 1.523 121.934 120.400 0.019 0.000 2.397 163 K HA 0.208 4.528 4.320 -0.000 0.000 0.253 163 K C -0.373 176.183 176.600 -0.074 0.000 0.932 163 K CA -0.837 55.439 56.287 -0.018 0.000 0.795 163 K CB 2.372 34.860 32.500 -0.020 0.000 1.159 163 K HN 0.087 nan 8.250 nan 0.000 0.424 164 E N 0.763 120.903 120.200 -0.099 0.000 2.408 164 E HA 0.005 4.355 4.350 -0.000 0.000 0.259 164 E C 0.657 177.138 176.600 -0.199 0.000 1.110 164 E CA 0.241 56.555 56.400 -0.144 0.000 0.929 164 E CB 0.899 30.501 29.700 -0.163 0.000 0.971 164 E HN 0.533 nan 8.360 nan 0.000 0.438 165 S N 0.989 116.570 115.700 -0.197 0.000 2.353 165 S HA -0.206 4.264 4.470 -0.000 0.000 0.222 165 S C 1.865 176.270 174.600 -0.325 0.000 1.035 165 S CA 1.024 59.095 58.200 -0.214 0.000 1.025 165 S CB -0.196 62.900 63.200 -0.173 0.000 0.902 165 S HN 0.513 nan 8.310 nan 0.000 0.440 166 I N 2.141 122.456 120.570 -0.425 0.000 2.264 166 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 166 I C 2.070 177.455 176.117 -1.220 0.000 1.111 166 I CA 1.481 62.342 61.300 -0.732 0.000 1.382 166 I CB -0.426 37.155 38.000 -0.699 0.000 1.060 166 I HN 0.306 nan 8.210 nan 0.000 0.418 167 E N -0.627 119.049 120.200 -0.874 0.000 2.028 167 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 167 E C 2.353 178.794 176.600 -0.264 0.000 0.988 167 E CA 1.752 57.794 56.400 -0.596 0.000 0.799 167 E CB -0.440 29.121 29.700 -0.232 0.000 0.755 167 E HN 0.526 nan 8.360 nan 0.000 0.447 168 C N 1.063 120.228 119.300 -0.224 0.000 2.411 168 C HA -0.128 4.332 4.460 -0.000 0.000 0.279 168 C C 2.915 177.830 174.990 -0.126 0.000 1.288 168 C CA 0.782 59.721 59.018 -0.133 0.000 1.764 168 C CB -1.084 26.572 27.740 -0.140 0.000 1.974 168 C HN 0.505 nan 8.230 nan 0.000 0.498 169 A N -0.017 122.670 122.820 -0.221 0.000 1.877 169 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 169 A C 1.987 179.577 177.584 0.010 0.000 1.186 169 A CA 1.452 53.389 52.037 -0.166 0.000 0.620 169 A CB -0.713 18.137 19.000 -0.250 0.000 0.822 169 A HN 0.715 nan 8.150 nan 0.000 0.443 170 W N -0.329 120.946 121.300 -0.041 0.000 2.358 170 W HA -0.073 4.587 4.660 -0.001 0.000 0.303 170 W C 2.792 179.309 176.519 -0.003 0.000 1.208 170 W CA 0.806 58.135 57.345 -0.025 0.000 1.274 170 W CB -1.350 28.100 29.460 -0.017 0.000 1.138 170 W HN 0.460 nan 8.180 nan 0.000 0.515 171 A N 0.202 123.162 122.820 0.233 0.000 1.902 171 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 171 A C 2.066 179.764 177.584 0.190 0.000 1.181 171 A CA 1.779 53.926 52.037 0.183 0.000 0.623 171 A CB -0.901 18.166 19.000 0.111 0.000 0.818 171 A HN 0.224 nan 8.150 nan 0.000 0.443 172 I N -0.457 120.159 120.570 0.077 0.000 2.286 172 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 172 I C 2.959 179.107 176.117 0.052 0.000 1.104 172 I CA 0.875 62.184 61.300 0.016 0.000 1.397 172 I CB -0.347 37.598 38.000 -0.092 0.000 1.072 172 I HN 0.340 nan 8.210 nan 0.000 0.417 173 A N 0.991 123.832 122.820 0.035 0.000 1.908 173 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 173 A C 2.542 180.156 177.584 0.050 0.000 1.181 173 A CA 1.885 53.925 52.037 0.005 0.000 0.627 173 A CB -0.870 18.152 19.000 0.036 0.000 0.818 173 A HN 0.433 nan 8.150 nan 0.000 0.445 174 A N -0.969 121.906 122.820 0.092 0.000 2.032 174 A HA -0.199 4.121 4.320 -0.000 0.000 0.221 174 A C 1.714 179.264 177.584 -0.055 0.000 1.165 174 A CA 1.964 54.010 52.037 0.015 0.000 0.645 174 A CB -0.785 18.210 19.000 -0.008 0.000 0.807 174 A HN 0.699 nan 8.150 nan 0.000 0.453 175 H N -1.792 117.281 119.070 0.005 0.000 2.529 175 H HA 0.330 4.886 4.556 -0.000 0.000 0.277 175 H C -0.274 175.062 175.328 0.014 0.000 1.004 175 H CA 0.007 56.065 56.048 0.016 0.000 1.167 175 H CB 0.128 29.903 29.762 0.023 0.000 1.445 175 H HN 0.180 nan 8.280 nan 0.000 0.554 176 V N 2.201 122.169 119.914 0.091 0.000 2.368 176 V HA 0.081 4.201 4.120 -0.000 0.000 0.266 176 V C 0.086 176.236 176.094 0.093 0.000 1.045 176 V CA -0.636 61.705 62.300 0.069 0.000 0.899 176 V CB 1.128 32.944 31.823 -0.012 0.000 1.006 176 V HN 0.028 nan 8.190 nan 0.000 0.470 177 V N 9.401 129.382 119.914 0.111 0.000 2.455 177 V HA 0.249 4.369 4.120 -0.000 0.000 0.273 177 V C -1.372 174.793 176.094 0.119 0.000 1.045 177 V CA -1.196 61.162 62.300 0.097 0.000 0.976 177 V CB 1.104 32.978 31.823 0.086 0.000 0.993 177 V HN 0.739 nan 8.190 nan 0.000 0.475 178 P HA 0.000 nan 4.420 nan 0.000 0.216 178 P CA 0.000 63.158 63.100 0.097 0.000 0.800 178 P CB 0.000 31.745 31.700 0.075 0.000 0.726