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 1qxj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYKEPFGVKV DFETGIIEGA KKSVRRLSDM EGYFVDERAW KELVEKEDPV DATA SEQUENCE VYEVYAVEQE EKEGDLNFAT TVLYPGKVGK EFFFTKGHFH AKLDRAEVYV DATA SEQUENCE ALKGKGGMLL QTPEGDAKWI SMEPGTVVYV PPYWAHRTVN IGDEPFIFLA DATA SEQUENCE IYPADAGHDY GTIAEKGFSK IVIEENGEVK VVDNPRW 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 0.000 176.221 176.300 -0.131 0.000 1.140 1 M CA 0.000 55.183 55.300 -0.195 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.073 0.000 1.302 2 Y N 3.192 123.502 120.300 0.017 0.000 2.480 2 Y HA 0.253 4.785 4.550 -0.030 0.000 0.338 2 Y C 0.536 176.454 175.900 0.030 0.000 1.220 2 Y CA -0.069 58.043 58.100 0.020 0.000 1.430 2 Y CB 0.663 39.133 38.460 0.017 0.000 1.311 2 Y HN 0.448 nan 8.280 nan 0.000 0.575 3 K N 1.670 122.195 120.400 0.209 0.000 2.154 3 K HA 0.117 4.419 4.320 -0.030 0.000 0.264 3 K C -0.504 176.185 176.600 0.147 0.000 1.008 3 K CA -0.746 55.632 56.287 0.151 0.000 0.937 3 K CB 0.652 33.233 32.500 0.135 0.000 1.002 3 K HN 0.525 nan 8.250 nan 0.000 0.469 4 E N 2.548 122.841 120.200 0.155 0.000 2.290 4 E HA 0.127 4.459 4.350 -0.030 0.000 0.277 4 E C -2.315 174.393 176.600 0.179 0.000 1.035 4 E CA -1.677 54.814 56.400 0.152 0.000 0.873 4 E CB 0.444 30.240 29.700 0.160 0.000 1.029 4 E HN 0.191 nan 8.360 nan 0.000 0.419 5 P HA 0.217 nan 4.420 nan 0.000 0.272 5 P C -1.103 176.272 177.300 0.124 0.000 1.223 5 P CA -0.020 63.080 63.100 0.000 0.000 0.784 5 P CB 0.303 31.980 31.700 -0.038 0.000 0.923 6 F N -1.849 118.121 119.950 0.033 0.000 2.686 6 F HA 0.789 5.300 4.527 -0.025 0.000 0.311 6 F C -0.550 175.272 175.800 0.037 0.000 1.128 6 F CA -1.182 56.840 58.000 0.038 0.000 0.946 6 F CB 1.100 40.132 39.000 0.054 0.000 1.336 6 F HN 0.381 nan 8.300 nan 0.000 0.457 7 G N 0.795 109.779 108.800 0.306 0.000 2.513 7 G HA2 0.648 4.590 3.960 -0.030 0.000 0.317 7 G HA3 0.648 4.590 3.960 -0.030 0.000 0.317 7 G C -1.637 173.435 174.900 0.286 0.000 1.277 7 G CA -0.914 44.300 45.100 0.190 0.000 0.955 7 G HN 1.342 nan 8.290 nan 0.000 0.484 8 V N -0.493 119.584 119.914 0.273 0.000 2.735 8 V HA 0.727 4.829 4.120 -0.030 0.000 0.310 8 V C -0.292 175.882 176.094 0.134 0.000 1.061 8 V CA -1.635 60.802 62.300 0.229 0.000 0.913 8 V CB 1.806 33.828 31.823 0.331 0.000 1.005 8 V HN 0.710 nan 8.190 nan 0.000 0.428 9 K N 2.775 123.224 120.400 0.082 0.000 2.312 9 K HA 0.615 4.917 4.320 -0.030 0.000 0.287 9 K C -0.935 175.694 176.600 0.049 0.000 1.062 9 K CA -0.288 56.020 56.287 0.034 0.000 0.934 9 K CB 1.220 33.719 32.500 -0.000 0.000 1.027 9 K HN 0.729 nan 8.250 nan 0.000 0.478 10 V N 4.292 124.242 119.914 0.059 0.000 2.398 10 V HA 0.136 4.238 4.120 -0.030 0.000 0.286 10 V C -0.408 175.736 176.094 0.083 0.000 1.026 10 V CA -0.828 61.541 62.300 0.117 0.000 0.868 10 V CB 1.472 33.448 31.823 0.256 0.000 0.982 10 V HN 0.801 nan 8.190 nan 0.000 0.443 11 D N 3.768 124.207 120.400 0.066 0.000 2.347 11 D HA 0.227 4.849 4.640 -0.030 0.000 0.235 11 D C 0.585 177.017 176.300 0.221 0.000 1.149 11 D CA -0.362 53.670 54.000 0.053 0.000 0.850 11 D CB 0.981 41.777 40.800 -0.007 0.000 1.061 11 D HN 0.313 nan 8.370 nan 0.000 0.487 12 F N 1.871 121.802 119.950 -0.032 0.000 2.451 12 F HA -0.038 4.472 4.527 -0.029 0.000 0.299 12 F C 2.060 177.846 175.800 -0.023 0.000 1.101 12 F CA 0.563 58.548 58.000 -0.025 0.000 1.436 12 F CB -0.158 38.836 39.000 -0.011 0.000 1.074 12 F HN 0.477 nan 8.300 nan 0.000 0.553 13 E N -0.872 119.424 120.200 0.159 0.000 2.340 13 E HA -0.022 4.310 4.350 -0.030 0.000 0.194 13 E C 1.970 178.598 176.600 0.046 0.000 0.996 13 E CA 1.430 57.881 56.400 0.085 0.000 0.869 13 E CB -0.170 29.569 29.700 0.065 0.000 0.835 13 E HN 0.442 nan 8.360 nan 0.000 0.493 14 T N -4.219 110.350 114.554 0.026 0.000 2.975 14 T HA 0.327 4.659 4.350 -0.030 0.000 0.261 14 T C 1.546 176.212 174.700 -0.056 0.000 0.984 14 T CA 0.653 62.750 62.100 -0.005 0.000 0.911 14 T CB 0.854 69.714 68.868 -0.013 0.000 1.127 14 T HN 0.164 nan 8.240 nan 0.000 0.514 15 G N 1.801 110.562 108.800 -0.064 0.000 2.184 15 G HA2 -0.238 3.704 3.960 -0.030 0.000 0.264 15 G HA3 -0.238 3.704 3.960 -0.030 0.000 0.264 15 G C 0.060 174.764 174.900 -0.327 0.000 0.975 15 G CA 0.199 45.226 45.100 -0.121 0.000 0.642 15 G HN 0.675 nan 8.290 nan 0.000 0.536 16 I N 1.541 121.865 120.570 -0.409 0.000 2.533 16 I HA 0.275 4.427 4.170 -0.030 0.000 0.284 16 I C 0.872 176.759 176.117 -0.384 0.000 1.109 16 I CA 0.068 60.930 61.300 -0.730 0.000 1.412 16 I CB 0.600 38.334 38.000 -0.444 0.000 1.396 16 I HN 0.048 nan 8.210 nan 0.000 0.543 17 I N 6.555 126.902 120.570 -0.372 0.000 2.354 17 I HA 0.233 4.385 4.170 -0.030 0.000 0.292 17 I C 0.279 176.395 176.117 -0.001 0.000 0.989 17 I CA -0.748 60.524 61.300 -0.047 0.000 1.188 17 I CB 1.056 39.119 38.000 0.105 0.000 1.342 17 I HN 0.552 nan 8.210 nan 0.000 0.457 18 E N 4.106 124.323 120.200 0.029 0.000 2.465 18 E HA 0.099 4.431 4.350 -0.030 0.000 0.260 18 E C 1.060 177.682 176.600 0.037 0.000 0.980 18 E CA 0.832 57.249 56.400 0.030 0.000 0.927 18 E CB 0.473 30.195 29.700 0.036 0.000 0.934 18 E HN 0.970 nan 8.360 nan 0.000 0.459 19 G N 2.142 110.951 108.800 0.014 0.000 2.168 19 G HA2 -0.335 3.607 3.960 -0.030 0.000 0.263 19 G HA3 -0.335 3.607 3.960 -0.030 0.000 0.263 19 G C 0.330 175.218 174.900 -0.021 0.000 0.977 19 G CA 0.213 45.298 45.100 -0.024 0.000 0.659 19 G HN 0.753 nan 8.290 nan 0.000 0.533 20 A N -0.383 122.462 122.820 0.041 0.000 2.271 20 A HA 0.706 5.008 4.320 -0.030 0.000 0.288 20 A C 0.569 178.190 177.584 0.062 0.000 1.094 20 A CA 0.394 52.461 52.037 0.051 0.000 0.828 20 A CB 0.608 19.690 19.000 0.138 0.000 1.091 20 A HN 0.675 nan 8.150 nan 0.000 0.493 21 K N 1.168 121.582 120.400 0.024 0.000 2.227 21 K HA 0.283 4.585 4.320 -0.030 0.000 0.280 21 K C -0.384 176.198 176.600 -0.030 0.000 1.041 21 K CA -0.338 55.950 56.287 0.001 0.000 0.905 21 K CB 0.589 33.081 32.500 -0.013 0.000 1.068 21 K HN 0.621 nan 8.250 nan 0.000 0.470 22 K N 2.059 122.409 120.400 -0.082 0.000 2.205 22 K HA 0.171 4.473 4.320 -0.030 0.000 0.279 22 K C -1.078 175.408 176.600 -0.189 0.000 1.027 22 K CA -0.326 55.818 56.287 -0.238 0.000 0.932 22 K CB 1.199 33.531 32.500 -0.280 0.000 1.032 22 K HN 0.505 nan 8.250 nan 0.000 0.466 23 S N 2.001 117.563 115.700 -0.231 0.000 2.502 23 S HA 0.432 4.883 4.470 -0.030 0.000 0.304 23 S C -1.313 173.153 174.600 -0.223 0.000 1.097 23 S CA -0.776 57.317 58.200 -0.179 0.000 1.045 23 S CB 1.763 64.887 63.200 -0.126 0.000 1.019 23 S HN 0.346 nan 8.310 nan 0.000 0.481 24 V N 4.701 124.491 119.914 -0.207 0.000 2.409 24 V HA 0.550 4.652 4.120 -0.030 0.000 0.291 24 V C -0.561 175.366 176.094 -0.277 0.000 1.020 24 V CA -0.766 61.404 62.300 -0.218 0.000 0.848 24 V CB 1.538 33.269 31.823 -0.153 0.000 0.990 24 V HN 0.664 nan 8.190 nan 0.000 0.430 25 R N 4.492 124.741 120.500 -0.418 0.000 2.360 25 R HA 0.586 4.908 4.340 -0.030 0.000 0.318 25 R C -0.274 175.834 176.300 -0.320 0.000 0.950 25 R CA -0.520 55.293 56.100 -0.478 0.000 0.837 25 R CB 1.850 31.576 30.300 -0.958 0.000 1.165 25 R HN 0.646 nan 8.270 nan 0.000 0.458 26 R N 1.135 121.514 120.500 -0.202 0.000 2.607 26 R HA 0.255 4.577 4.340 -0.030 0.000 0.261 26 R C 1.376 177.604 176.300 -0.119 0.000 1.051 26 R CA -0.864 55.144 56.100 -0.154 0.000 1.110 26 R CB 0.732 30.955 30.300 -0.128 0.000 1.158 26 R HN 0.201 nan 8.270 nan 0.000 0.543 27 L N 1.163 122.292 121.223 -0.156 0.000 2.042 27 L HA -0.193 4.129 4.340 -0.030 0.000 0.210 27 L C 1.961 178.858 176.870 0.044 0.000 1.076 27 L CA 2.071 56.837 54.840 -0.124 0.000 0.749 27 L CB -0.675 41.184 42.059 -0.332 0.000 0.893 27 L HN 0.814 nan 8.230 nan 0.000 0.432 28 S N -1.820 113.835 115.700 -0.076 0.000 2.440 28 S HA -0.172 4.279 4.470 -0.030 0.000 0.238 28 S C 1.495 176.230 174.600 0.225 0.000 1.010 28 S CA 1.178 59.406 58.200 0.047 0.000 0.972 28 S CB -0.629 62.542 63.200 -0.048 0.000 0.774 28 S HN 0.497 nan 8.310 nan 0.000 0.501 29 D N 1.128 121.599 120.400 0.118 0.000 2.363 29 D HA 0.153 4.775 4.640 -0.030 0.000 0.226 29 D C 0.361 176.736 176.300 0.126 0.000 1.020 29 D CA 0.621 54.667 54.000 0.078 0.000 0.892 29 D CB -0.001 40.769 40.800 -0.050 0.000 0.900 29 D HN 0.523 nan 8.370 nan 0.000 0.531 30 M N 0.826 120.607 119.600 0.302 0.000 3.101 30 M HA 0.141 4.603 4.480 -0.030 0.000 0.307 30 M C -0.078 176.471 176.300 0.415 0.000 1.315 30 M CA -0.275 55.195 55.300 0.283 0.000 0.734 30 M CB 1.453 34.181 32.600 0.213 0.000 1.392 30 M HN -0.226 nan 8.290 nan 0.000 0.496 31 E N 0.674 121.021 120.200 0.244 0.000 2.344 31 E HA 0.325 4.657 4.350 -0.030 0.000 0.270 31 E C 1.073 177.569 176.600 -0.174 0.000 1.021 31 E CA 0.839 57.037 56.400 -0.337 0.000 0.887 31 E CB 0.652 30.236 29.700 -0.194 0.000 0.997 31 E HN 0.721 nan 8.360 nan 0.000 0.429 32 G N 3.682 112.253 108.800 -0.381 0.000 2.157 32 G HA2 -0.311 3.631 3.960 -0.030 0.000 0.248 32 G HA3 -0.311 3.631 3.960 -0.030 0.000 0.248 32 G C 0.261 175.048 174.900 -0.189 0.000 0.979 32 G CA 0.418 45.377 45.100 -0.234 0.000 0.650 32 G HN 0.655 nan 8.290 nan 0.000 0.529 33 Y N -0.826 119.419 120.300 -0.092 0.000 2.479 33 Y HA 0.510 5.042 4.550 -0.030 0.000 0.283 33 Y C 1.301 177.181 175.900 -0.033 0.000 1.109 33 Y CA 0.268 58.358 58.100 -0.018 0.000 1.239 33 Y CB 0.320 38.779 38.460 -0.000 0.000 1.108 33 Y HN 0.229 nan 8.280 nan 0.000 0.548 34 F N -1.301 118.797 119.950 0.247 0.000 2.422 34 F HA 0.270 4.778 4.527 -0.031 0.000 0.333 34 F C 1.079 176.968 175.800 0.148 0.000 1.095 34 F CA -0.742 57.409 58.000 0.252 0.000 1.038 34 F CB 1.114 40.238 39.000 0.206 0.000 1.156 34 F HN -0.380 nan 8.300 nan 0.000 0.483 35 V N 0.114 120.230 119.914 0.336 0.000 2.287 35 V HA -0.263 3.839 4.120 -0.030 0.000 0.248 35 V C 0.928 177.130 176.094 0.180 0.000 1.053 35 V CA 1.816 64.241 62.300 0.208 0.000 1.027 35 V CB -0.379 31.554 31.823 0.183 0.000 0.646 35 V HN 0.705 nan 8.190 nan 0.000 0.447 36 D N 0.197 120.724 120.400 0.213 0.000 2.483 36 D HA 0.029 4.651 4.640 -0.030 0.000 0.220 36 D C 1.382 177.803 176.300 0.202 0.000 1.173 36 D CA 0.025 54.125 54.000 0.167 0.000 0.964 36 D CB 0.601 41.483 40.800 0.136 0.000 1.046 36 D HN 0.348 nan 8.370 nan 0.000 0.517 37 E N 3.392 123.693 120.200 0.168 0.000 2.153 37 E HA -0.172 4.160 4.350 -0.030 0.000 0.194 37 E C 1.466 178.218 176.600 0.253 0.000 0.988 37 E CA 0.581 57.097 56.400 0.193 0.000 0.811 37 E CB 0.321 30.076 29.700 0.092 0.000 0.746 37 E HN 0.478 nan 8.360 nan 0.000 0.466 38 R N -0.229 120.372 120.500 0.169 0.000 2.066 38 R HA -0.086 4.236 4.340 -0.030 0.000 0.232 38 R C 2.398 178.778 176.300 0.132 0.000 1.131 38 R CA 1.227 57.409 56.100 0.137 0.000 0.955 38 R CB -0.245 30.107 30.300 0.087 0.000 0.851 38 R HN 0.112 nan 8.270 nan 0.000 0.432 39 A N -0.022 122.873 122.820 0.125 0.000 1.933 39 A HA -0.205 4.097 4.320 -0.030 0.000 0.218 39 A C 1.836 179.477 177.584 0.096 0.000 1.175 39 A CA 1.146 53.232 52.037 0.081 0.000 0.628 39 A CB -0.780 18.255 19.000 0.059 0.000 0.814 39 A HN 0.622 nan 8.150 nan 0.000 0.444 40 W N 0.670 121.959 121.300 -0.019 0.000 2.353 40 W HA -0.187 4.454 4.660 -0.032 0.000 0.319 40 W C 2.211 178.720 176.519 -0.016 0.000 1.207 40 W CA 2.261 59.583 57.345 -0.038 0.000 1.291 40 W CB -0.184 29.300 29.460 0.039 0.000 1.159 40 W HN 0.230 nan 8.180 nan 0.000 0.478 41 K N 0.158 120.735 120.400 0.295 0.000 2.032 41 K HA -0.312 3.990 4.320 -0.030 0.000 0.209 41 K C 2.113 178.644 176.600 -0.115 0.000 1.048 41 K CA 2.240 58.564 56.287 0.062 0.000 0.927 41 K CB -0.442 32.207 32.500 0.249 0.000 0.712 41 K HN 0.356 nan 8.250 nan 0.000 0.441 42 E N 0.357 120.533 120.200 -0.041 0.000 2.051 42 E HA -0.230 4.102 4.350 -0.030 0.000 0.192 42 E C 1.935 178.460 176.600 -0.125 0.000 0.991 42 E CA 1.223 57.586 56.400 -0.063 0.000 0.799 42 E CB -0.216 29.470 29.700 -0.023 0.000 0.748 42 E HN 0.174 nan 8.360 nan 0.000 0.449 43 L N 0.447 121.573 121.223 -0.163 0.000 2.093 43 L HA -0.077 4.245 4.340 -0.030 0.000 0.208 43 L C 2.307 179.015 176.870 -0.270 0.000 1.085 43 L CA 1.248 55.977 54.840 -0.185 0.000 0.755 43 L CB -0.434 41.527 42.059 -0.164 0.000 0.904 43 L HN 0.172 nan 8.230 nan 0.000 0.435 44 V N -0.638 119.006 119.914 -0.449 0.000 2.427 44 V HA -0.266 3.836 4.120 -0.030 0.000 0.248 44 V C 2.477 178.397 176.094 -0.290 0.000 1.051 44 V CA 1.799 63.804 62.300 -0.492 0.000 1.048 44 V CB -0.458 30.841 31.823 -0.873 0.000 0.666 44 V HN 0.475 nan 8.190 nan 0.000 0.456 45 E N -0.209 119.856 120.200 -0.226 0.000 2.046 45 E HA -0.202 4.130 4.350 -0.030 0.000 0.190 45 E C 2.352 178.886 176.600 -0.109 0.000 0.982 45 E CA 1.121 57.439 56.400 -0.137 0.000 0.800 45 E CB -0.140 29.504 29.700 -0.095 0.000 0.756 45 E HN 0.442 nan 8.360 nan 0.000 0.449 46 K N 0.625 120.961 120.400 -0.105 0.000 2.002 46 K HA -0.227 4.075 4.320 -0.030 0.000 0.209 46 K C 1.601 178.151 176.600 -0.083 0.000 1.048 46 K CA 2.100 58.338 56.287 -0.081 0.000 0.930 46 K CB 0.137 32.594 32.500 -0.072 0.000 0.714 46 K HN 0.198 nan 8.250 nan 0.000 0.438 47 E N -1.458 118.681 120.200 -0.101 0.000 2.653 47 E HA 0.004 4.336 4.350 -0.030 0.000 0.218 47 E C -0.552 175.982 176.600 -0.111 0.000 0.911 47 E CA 0.110 56.456 56.400 -0.091 0.000 1.355 47 E CB 0.115 29.774 29.700 -0.069 0.000 1.314 47 E HN 0.100 nan 8.360 nan 0.000 0.686 48 D N 2.990 123.297 120.400 -0.154 0.000 2.802 48 D HA -0.111 4.511 4.640 -0.030 0.000 0.229 48 D C -2.118 174.097 176.300 -0.141 0.000 1.203 48 D CA 0.678 54.569 54.000 -0.182 0.000 0.712 48 D CB -0.063 40.636 40.800 -0.170 0.000 0.973 48 D HN 0.283 nan 8.370 nan 0.000 0.407 49 P HA 0.030 nan 4.420 nan 0.000 0.269 49 P C 0.071 177.305 177.300 -0.110 0.000 1.215 49 P CA -0.507 62.550 63.100 -0.071 0.000 0.780 49 P CB 0.786 32.522 31.700 0.059 0.000 0.898 50 V N 3.443 123.283 119.914 -0.123 0.000 2.521 50 V HA -0.055 4.047 4.120 -0.030 0.000 0.286 50 V C 1.838 177.921 176.094 -0.019 0.000 1.034 50 V CA 0.301 62.526 62.300 -0.125 0.000 1.045 50 V CB 0.902 32.608 31.823 -0.196 0.000 0.974 50 V HN 0.364 nan 8.190 nan 0.000 0.480 51 V N 5.124 125.018 119.914 -0.033 0.000 2.575 51 V HA 0.119 4.221 4.120 -0.030 0.000 0.242 51 V C 0.251 176.638 176.094 0.488 0.000 1.045 51 V CA 1.080 63.411 62.300 0.051 0.000 1.065 51 V CB -0.492 31.255 31.823 -0.128 0.000 0.717 51 V HN 0.943 nan 8.190 nan 0.000 0.467 52 Y N -1.826 118.589 120.300 0.192 0.000 2.624 52 Y HA 0.778 5.310 4.550 -0.031 0.000 0.334 52 Y C -1.036 174.945 175.900 0.134 0.000 1.155 52 Y CA -1.529 56.699 58.100 0.213 0.000 1.046 52 Y CB 1.096 39.636 38.460 0.133 0.000 1.316 52 Y HN -0.007 nan 8.280 nan 0.000 0.457 53 E N 1.477 121.793 120.200 0.193 0.000 2.238 53 E HA 0.690 5.022 4.350 -0.030 0.000 0.267 53 E C -1.574 175.009 176.600 -0.029 0.000 0.887 53 E CA -1.244 55.149 56.400 -0.011 0.000 0.769 53 E CB 3.153 32.858 29.700 0.008 0.000 1.187 53 E HN 0.505 nan 8.360 nan 0.000 0.416 54 V N 2.872 122.697 119.914 -0.149 0.000 2.604 54 V HA 0.338 4.440 4.120 -0.030 0.000 0.305 54 V C -1.347 174.611 176.094 -0.226 0.000 1.043 54 V CA -0.839 61.428 62.300 -0.055 0.000 0.888 54 V CB 1.033 32.898 31.823 0.070 0.000 0.995 54 V HN 0.613 nan 8.190 nan 0.000 0.429 55 Y N 2.756 123.071 120.300 0.025 0.000 2.464 55 Y HA 0.730 5.260 4.550 -0.034 0.000 0.326 55 Y C 0.420 176.328 175.900 0.014 0.000 0.969 55 Y CA -0.439 57.673 58.100 0.019 0.000 1.270 55 Y CB 1.665 40.138 38.460 0.021 0.000 1.103 55 Y HN 0.716 nan 8.280 nan 0.000 0.491 56 A N 2.590 125.470 122.820 0.100 0.000 2.317 56 A HA 0.815 5.117 4.320 -0.030 0.000 0.327 56 A C -1.094 176.427 177.584 -0.105 0.000 1.178 56 A CA -0.716 51.340 52.037 0.031 0.000 0.817 56 A CB 0.935 19.993 19.000 0.097 0.000 1.189 56 A HN 0.465 nan 8.150 nan 0.000 0.489 57 V N 3.512 123.214 119.914 -0.353 0.000 2.304 57 V HA 0.325 4.427 4.120 -0.030 0.000 0.278 57 V C -0.268 175.600 176.094 -0.377 0.000 1.018 57 V CA -0.262 61.769 62.300 -0.448 0.000 0.814 57 V CB 0.633 31.931 31.823 -0.875 0.000 1.021 57 V HN 0.978 nan 8.190 nan 0.000 0.440 58 E N 3.536 123.643 120.200 -0.155 0.000 2.227 58 E HA 0.597 4.929 4.350 -0.030 0.000 0.268 58 E C -1.026 175.555 176.600 -0.032 0.000 0.907 58 E CA -0.942 55.402 56.400 -0.094 0.000 0.786 58 E CB 2.331 32.027 29.700 -0.005 0.000 1.191 58 E HN 0.487 nan 8.360 nan 0.000 0.411 59 Q N 1.024 120.810 119.800 -0.022 0.000 2.252 59 Q HA 0.295 4.617 4.340 -0.030 0.000 0.256 59 Q C -0.435 175.572 176.000 0.012 0.000 1.020 59 Q CA -0.844 54.968 55.803 0.014 0.000 0.913 59 Q CB 0.825 29.577 28.738 0.023 0.000 1.286 59 Q HN 0.452 nan 8.270 nan 0.000 0.480 60 E N 1.463 121.676 120.200 0.021 0.000 2.436 60 E HA -0.098 4.234 4.350 -0.030 0.000 0.262 60 E C -0.527 176.081 176.600 0.014 0.000 1.063 60 E CA 0.259 56.671 56.400 0.020 0.000 0.944 60 E CB 0.401 30.114 29.700 0.022 0.000 0.950 60 E HN 0.431 nan 8.360 nan 0.000 0.444 61 E N 2.551 122.761 120.200 0.016 0.000 2.081 61 E HA 0.122 4.454 4.350 -0.030 0.000 0.270 61 E C -0.834 175.771 176.600 0.007 0.000 1.180 61 E CA -0.191 56.215 56.400 0.009 0.000 0.926 61 E CB 0.502 30.211 29.700 0.015 0.000 1.035 61 E HN 0.107 nan 8.360 nan 0.000 0.418 62 K N 3.142 123.544 120.400 0.002 0.000 2.501 62 K HA 0.212 4.514 4.320 -0.030 0.000 0.252 62 K C -1.113 175.487 176.600 0.000 0.000 0.934 62 K CA -0.629 55.661 56.287 0.005 0.000 0.797 62 K CB 1.571 34.077 32.500 0.011 0.000 1.270 62 K HN 0.500 nan 8.250 nan 0.000 0.431 63 E N 0.891 121.093 120.200 0.003 0.000 2.502 63 E HA 0.086 4.418 4.350 -0.030 0.000 0.261 63 E C 0.684 177.285 176.600 0.003 0.000 0.974 63 E CA 1.564 57.965 56.400 0.002 0.000 0.936 63 E CB 0.306 30.010 29.700 0.007 0.000 0.926 63 E HN 0.849 nan 8.360 nan 0.000 0.459 64 G N 2.722 111.522 108.800 -0.001 0.000 2.205 64 G HA2 -0.262 3.680 3.960 -0.030 0.000 0.261 64 G HA3 -0.262 3.680 3.960 -0.030 0.000 0.261 64 G C 0.153 175.050 174.900 -0.005 0.000 0.980 64 G CA 0.358 45.458 45.100 0.000 0.000 0.632 64 G HN 0.603 nan 8.290 nan 0.000 0.533 65 D N -0.191 120.203 120.400 -0.010 0.000 2.387 65 D HA 0.748 5.370 4.640 -0.030 0.000 0.255 65 D C 0.401 176.679 176.300 -0.036 0.000 1.081 65 D CA -0.307 53.685 54.000 -0.014 0.000 0.994 65 D CB 0.954 41.751 40.800 -0.005 0.000 1.127 65 D HN 0.221 nan 8.370 nan 0.000 0.513 66 L N 1.924 123.122 121.223 -0.043 0.000 2.401 66 L HA 0.420 4.742 4.340 -0.030 0.000 0.266 66 L C -0.396 176.407 176.870 -0.113 0.000 0.991 66 L CA -0.983 53.810 54.840 -0.079 0.000 0.818 66 L CB 2.024 44.062 42.059 -0.036 0.000 1.321 66 L HN 0.235 nan 8.230 nan 0.000 0.413 67 N N 1.668 120.163 118.700 -0.343 0.000 2.459 67 N HA 0.763 5.485 4.740 -0.030 0.000 0.288 67 N C -1.139 174.121 175.510 -0.416 0.000 1.186 67 N CA -0.282 52.460 53.050 -0.513 0.000 0.917 67 N CB 1.994 39.865 38.487 -1.027 0.000 1.219 67 N HN 0.423 nan 8.380 nan 0.000 0.525 68 F N -2.069 117.708 119.950 -0.289 0.000 2.654 68 F HA 0.903 5.439 4.527 0.014 0.000 0.308 68 F C -1.281 174.616 175.800 0.162 0.000 1.108 68 F CA -1.237 56.741 58.000 -0.036 0.000 0.957 68 F CB 1.196 40.191 39.000 -0.007 0.000 1.309 68 F HN 0.515 nan 8.300 nan 0.000 0.446 69 A N 1.120 124.172 122.820 0.387 0.000 2.594 69 A HA 0.723 5.025 4.320 -0.030 0.000 0.296 69 A C -0.775 176.941 177.584 0.220 0.000 1.061 69 A CA -0.326 51.871 52.037 0.266 0.000 0.689 69 A CB 1.147 20.323 19.000 0.293 0.000 1.280 69 A HN 1.292 nan 8.150 nan 0.000 0.406 70 T N -0.578 114.078 114.554 0.170 0.000 2.943 70 T HA 0.812 5.144 4.350 -0.030 0.000 0.284 70 T C -0.059 174.611 174.700 -0.049 0.000 1.015 70 T CA -0.472 61.642 62.100 0.023 0.000 1.042 70 T CB 1.556 70.433 68.868 0.016 0.000 1.055 70 T HN 0.690 nan 8.240 nan 0.000 0.500 71 T N 1.168 115.465 114.554 -0.428 0.000 2.886 71 T HA 0.547 4.879 4.350 -0.030 0.000 0.292 71 T C -0.825 173.540 174.700 -0.558 0.000 1.012 71 T CA -0.633 61.188 62.100 -0.464 0.000 0.982 71 T CB 1.611 70.049 68.868 -0.717 0.000 1.018 71 T HN 0.592 nan 8.240 nan 0.000 0.451 72 V N 4.100 123.870 119.914 -0.241 0.000 2.313 72 V HA 0.410 4.512 4.120 -0.030 0.000 0.278 72 V C -0.259 175.677 176.094 -0.264 0.000 1.017 72 V CA -0.729 61.393 62.300 -0.297 0.000 0.823 72 V CB 1.239 32.923 31.823 -0.230 0.000 1.010 72 V HN 0.711 nan 8.190 nan 0.000 0.443 73 L N 5.964 127.082 121.223 -0.174 0.000 2.255 73 L HA 0.524 4.845 4.340 -0.030 0.000 0.289 73 L C -0.653 176.276 176.870 0.098 0.000 1.046 73 L CA -0.482 54.426 54.840 0.114 0.000 0.816 73 L CB 0.819 43.072 42.059 0.324 0.000 1.197 73 L HN 0.536 nan 8.230 nan 0.000 0.427 74 Y N 5.869 126.386 120.300 0.361 0.000 2.379 74 Y HA 0.206 4.741 4.550 -0.025 0.000 0.337 74 Y C -1.735 174.386 175.900 0.369 0.000 1.238 74 Y CA -1.739 56.565 58.100 0.340 0.000 1.405 74 Y CB 0.088 38.739 38.460 0.318 0.000 1.310 74 Y HN 0.465 nan 8.280 nan 0.000 0.569 75 P HA 0.448 nan 4.420 nan 0.000 0.278 75 P C -0.227 176.924 177.300 -0.248 0.000 1.238 75 P CA -0.066 63.100 63.100 0.110 0.000 0.794 75 P CB 1.717 33.474 31.700 0.095 0.000 0.955 76 G N 1.115 109.549 108.800 -0.611 0.000 2.320 76 G HA2 0.379 4.321 3.960 -0.030 0.000 0.297 76 G HA3 0.379 4.321 3.960 -0.030 0.000 0.297 76 G C -2.055 172.247 174.900 -0.997 0.000 1.344 76 G CA -0.756 43.602 45.100 -1.237 0.000 0.851 76 G HN 0.449 nan 8.290 nan 0.000 0.567 77 K N -0.732 119.253 120.400 -0.691 0.000 2.502 77 K HA 0.605 4.907 4.320 -0.030 0.000 0.257 77 K C -1.264 175.289 176.600 -0.078 0.000 0.938 77 K CA -0.896 55.242 56.287 -0.249 0.000 0.819 77 K CB 3.178 35.517 32.500 -0.268 0.000 1.333 77 K HN 0.327 nan 8.250 nan 0.000 0.434 78 V N 2.851 122.740 119.914 -0.042 0.000 2.277 78 V HA 0.346 4.447 4.120 -0.030 0.000 0.269 78 V C 0.886 176.975 176.094 -0.008 0.000 1.036 78 V CA 0.408 62.642 62.300 -0.111 0.000 0.821 78 V CB -0.120 31.404 31.823 -0.497 0.000 1.052 78 V HN 1.146 nan 8.190 nan 0.000 0.462 79 G N 5.864 114.652 108.800 -0.020 0.000 2.574 79 G HA2 -0.338 3.604 3.960 -0.030 0.000 0.301 79 G HA3 -0.338 3.604 3.960 -0.030 0.000 0.301 79 G C 0.785 175.648 174.900 -0.062 0.000 1.166 79 G CA 0.783 45.877 45.100 -0.011 0.000 0.971 79 G HN 0.601 nan 8.290 nan 0.000 0.542 80 K N 1.333 121.703 120.400 -0.049 0.000 2.361 80 K HA 0.280 4.582 4.320 -0.030 0.000 0.194 80 K C 0.820 177.301 176.600 -0.197 0.000 1.032 80 K CA 0.270 56.480 56.287 -0.129 0.000 1.048 80 K CB 0.485 32.940 32.500 -0.075 0.000 0.842 80 K HN 0.493 nan 8.250 nan 0.000 0.526 81 E N 0.942 121.127 120.200 -0.025 0.000 2.229 81 E HA 0.134 4.466 4.350 -0.030 0.000 0.283 81 E C -0.807 175.871 176.600 0.129 0.000 1.030 81 E CA -0.483 55.989 56.400 0.119 0.000 0.836 81 E CB 0.556 30.515 29.700 0.432 0.000 1.068 81 E HN -0.031 nan 8.360 nan 0.000 0.401 82 F N 2.534 122.631 119.950 0.246 0.000 2.553 82 F HA 0.018 4.529 4.527 -0.027 0.000 0.356 82 F C 0.884 176.949 175.800 0.442 0.000 1.142 82 F CA -0.320 57.821 58.000 0.234 0.000 1.322 82 F CB 0.301 39.406 39.000 0.174 0.000 1.126 82 F HN 0.393 nan 8.300 nan 0.000 0.599 83 F N 2.978 123.141 119.950 0.356 0.000 2.629 83 F HA 0.090 4.598 4.527 -0.032 0.000 0.369 83 F C 0.166 176.164 175.800 0.330 0.000 1.125 83 F CA -0.629 57.529 58.000 0.264 0.000 1.330 83 F CB -0.646 38.500 39.000 0.244 0.000 1.071 83 F HN 0.257 nan 8.300 nan 0.000 0.595 84 F N -1.148 119.103 119.950 0.502 0.000 2.643 84 F HA 0.663 5.170 4.527 -0.032 0.000 0.314 84 F C -0.428 175.378 175.800 0.010 0.000 1.096 84 F CA -1.798 56.328 58.000 0.210 0.000 0.953 84 F CB 0.190 39.246 39.000 0.095 0.000 1.345 84 F HN 0.359 nan 8.300 nan 0.000 0.468 85 T N -1.533 113.100 114.554 0.132 0.000 2.868 85 T HA 0.296 4.628 4.350 -0.030 0.000 0.292 85 T C 0.752 175.537 174.700 0.140 0.000 1.028 85 T CA -0.647 61.252 62.100 -0.334 0.000 1.059 85 T CB 1.203 69.838 68.868 -0.388 0.000 0.991 85 T HN 0.770 nan 8.240 nan 0.000 0.531 86 K N 1.121 121.617 120.400 0.161 0.000 2.074 86 K HA 0.093 4.395 4.320 -0.030 0.000 0.209 86 K C 1.260 178.072 176.600 0.353 0.000 1.048 86 K CA 1.188 57.579 56.287 0.174 0.000 0.926 86 K CB -0.931 31.616 32.500 0.077 0.000 0.713 86 K HN 1.106 nan 8.250 nan 0.000 0.444 87 G N 1.859 110.831 108.800 0.287 0.000 2.705 87 G HA2 -0.158 3.784 3.960 -0.030 0.000 0.686 87 G HA3 -0.158 3.784 3.960 -0.030 0.000 0.686 87 G C -0.857 174.174 174.900 0.218 0.000 1.285 87 G CA -0.234 44.962 45.100 0.161 0.000 0.800 87 G HN 0.549 nan 8.290 nan 0.000 0.611 88 H N -0.948 118.033 119.070 -0.149 0.000 3.003 88 H HA 0.658 5.192 4.556 -0.035 0.000 0.327 88 H C -1.382 173.668 175.328 -0.465 0.000 1.353 88 H CA -1.125 54.770 56.048 -0.256 0.000 1.142 88 H CB 0.832 30.335 29.762 -0.431 0.000 1.864 88 H HN 0.518 nan 8.280 nan 0.000 0.529 89 F N 0.396 120.304 119.950 -0.070 0.000 2.408 89 F HA 0.329 4.839 4.527 -0.029 0.000 0.325 89 F C 0.982 176.813 175.800 0.053 0.000 1.082 89 F CA -0.401 57.553 58.000 -0.077 0.000 1.032 89 F CB 0.973 39.952 39.000 -0.034 0.000 1.259 89 F HN 0.462 nan 8.300 nan 0.000 0.503 90 H N -0.021 119.263 119.070 0.357 0.000 2.511 90 H HA 0.339 4.875 4.556 -0.034 0.000 0.346 90 H C 0.664 176.045 175.328 0.088 0.000 1.128 90 H CA -0.141 56.008 56.048 0.168 0.000 1.342 90 H CB 1.411 31.254 29.762 0.135 0.000 1.470 90 H HN 0.789 nan 8.280 nan 0.000 0.546 91 A N 3.359 126.267 122.820 0.146 0.000 1.908 91 A HA -0.138 4.164 4.320 -0.030 0.000 0.218 91 A C 0.847 178.468 177.584 0.061 0.000 1.181 91 A CA 1.195 53.279 52.037 0.078 0.000 0.627 91 A CB -0.160 18.866 19.000 0.043 0.000 0.818 91 A HN 0.639 nan 8.150 nan 0.000 0.445 92 K N 0.777 121.212 120.400 0.057 0.000 2.206 92 K HA 0.395 4.696 4.320 -0.030 0.000 0.268 92 K C 0.405 177.030 176.600 0.042 0.000 1.111 92 K CA -0.305 56.000 56.287 0.029 0.000 0.955 92 K CB 0.679 33.181 32.500 0.003 0.000 1.406 92 K HN 0.345 nan 8.250 nan 0.000 0.427 93 L N 1.825 123.059 121.223 0.018 0.000 2.089 93 L HA -0.259 4.063 4.340 -0.030 0.000 0.213 93 L C 1.573 178.280 176.870 -0.271 0.000 1.079 93 L CA 1.597 56.424 54.840 -0.021 0.000 0.758 93 L CB -0.148 41.919 42.059 0.012 0.000 0.891 93 L HN 0.697 nan 8.230 nan 0.000 0.433 94 D N -1.266 118.891 120.400 -0.405 0.000 2.324 94 D HA -0.072 4.550 4.640 -0.030 0.000 0.235 94 D C 0.614 176.811 176.300 -0.172 0.000 1.095 94 D CA -0.012 53.651 54.000 -0.562 0.000 0.871 94 D CB -0.197 40.328 40.800 -0.459 0.000 0.906 94 D HN 0.007 nan 8.370 nan 0.000 0.522 95 R N 0.736 121.223 120.500 -0.022 0.000 2.298 95 R HA 0.627 4.949 4.340 -0.030 0.000 0.310 95 R C 0.215 176.616 176.300 0.168 0.000 1.068 95 R CA -0.247 55.886 56.100 0.056 0.000 0.957 95 R CB 0.913 31.211 30.300 -0.003 0.000 1.003 95 R HN 0.179 nan 8.270 nan 0.000 0.454 96 A N 2.209 125.080 122.820 0.085 0.000 2.240 96 A HA 0.584 4.886 4.320 -0.030 0.000 0.292 96 A C -0.505 177.122 177.584 0.071 0.000 1.121 96 A CA -0.185 51.867 52.037 0.025 0.000 0.851 96 A CB 0.591 19.585 19.000 -0.009 0.000 1.167 96 A HN 0.693 nan 8.150 nan 0.000 0.503 97 E N -1.426 118.759 120.200 -0.025 0.000 2.390 97 E HA 0.545 4.877 4.350 -0.030 0.000 0.280 97 E C -2.140 174.489 176.600 0.048 0.000 0.992 97 E CA -0.524 55.922 56.400 0.076 0.000 0.790 97 E CB 2.202 31.991 29.700 0.148 0.000 1.248 97 E HN 0.419 nan 8.360 nan 0.000 0.447 98 V N 3.451 123.439 119.914 0.123 0.000 2.540 98 V HA 0.459 4.561 4.120 -0.030 0.000 0.302 98 V C -1.325 174.859 176.094 0.149 0.000 1.035 98 V CA -0.604 61.781 62.300 0.141 0.000 0.873 98 V CB 1.214 33.108 31.823 0.118 0.000 0.992 98 V HN 0.587 nan 8.190 nan 0.000 0.428 99 Y N 2.863 123.139 120.300 -0.040 0.000 2.429 99 Y HA 0.713 5.258 4.550 -0.009 0.000 0.342 99 Y C -0.043 175.832 175.900 -0.042 0.000 1.004 99 Y CA -0.959 57.113 58.100 -0.046 0.000 1.075 99 Y CB 2.315 40.657 38.460 -0.197 0.000 1.214 99 Y HN 0.334 nan 8.280 nan 0.000 0.455 100 V N 3.021 123.000 119.914 0.109 0.000 2.443 100 V HA 0.638 4.740 4.120 -0.030 0.000 0.293 100 V C -0.229 175.883 176.094 0.030 0.000 1.021 100 V CA -1.227 61.093 62.300 0.032 0.000 0.848 100 V CB 1.210 33.015 31.823 -0.030 0.000 0.998 100 V HN 0.902 nan 8.190 nan 0.000 0.424 101 A N 4.910 127.749 122.820 0.031 0.000 2.409 101 A HA 0.694 4.996 4.320 -0.030 0.000 0.262 101 A C 0.606 178.168 177.584 -0.036 0.000 1.113 101 A CA -0.017 52.051 52.037 0.051 0.000 0.790 101 A CB 0.410 19.497 19.000 0.146 0.000 1.046 101 A HN 0.908 nan 8.150 nan 0.000 0.496 102 L N 0.699 121.875 121.223 -0.079 0.000 2.624 102 L HA 0.360 4.682 4.340 -0.030 0.000 0.222 102 L C 0.804 177.650 176.870 -0.041 0.000 1.046 102 L CA 0.534 55.273 54.840 -0.169 0.000 0.872 102 L CB 0.211 42.073 42.059 -0.328 0.000 1.190 102 L HN 0.727 nan 8.230 nan 0.000 0.487 103 K N -0.551 119.860 120.400 0.017 0.000 2.546 103 K HA 0.537 4.839 4.320 -0.030 0.000 0.264 103 K C -0.486 176.240 176.600 0.211 0.000 0.937 103 K CA 0.116 56.452 56.287 0.083 0.000 0.833 103 K CB 2.134 34.661 32.500 0.046 0.000 1.378 103 K HN 0.060 nan 8.250 nan 0.000 0.432 104 G N 2.231 111.147 108.800 0.194 0.000 2.660 104 G HA2 -0.174 3.768 3.960 -0.030 0.000 0.215 104 G HA3 -0.174 3.768 3.960 -0.030 0.000 0.215 104 G C -1.384 173.627 174.900 0.185 0.000 1.345 104 G CA -0.617 44.618 45.100 0.226 0.000 0.877 104 G HN 0.501 nan 8.290 nan 0.000 0.549 105 K N 0.212 120.624 120.400 0.020 0.000 2.413 105 K HA 0.649 4.951 4.320 -0.030 0.000 0.257 105 K C 0.380 176.618 176.600 -0.603 0.000 0.946 105 K CA 0.049 56.218 56.287 -0.196 0.000 0.823 105 K CB 1.514 33.931 32.500 -0.137 0.000 1.109 105 K HN 1.290 nan 8.250 nan 0.000 0.427 106 G N 0.835 109.055 108.800 -0.965 0.000 2.753 106 G HA2 0.766 4.708 3.960 -0.030 0.000 0.303 106 G HA3 0.766 4.708 3.960 -0.030 0.000 0.303 106 G C -1.101 173.352 174.900 -0.745 0.000 1.242 106 G CA -0.450 43.850 45.100 -1.334 0.000 0.810 106 G HN 0.716 nan 8.290 nan 0.000 0.515 107 G N -1.319 107.093 108.800 -0.646 0.000 2.523 107 G HA2 0.562 4.504 3.960 -0.030 0.000 0.291 107 G HA3 0.562 4.504 3.960 -0.030 0.000 0.291 107 G C -1.561 172.874 174.900 -0.775 0.000 1.450 107 G CA -0.500 44.041 45.100 -0.931 0.000 0.790 107 G HN 0.712 nan 8.290 nan 0.000 0.496 108 M N 1.403 120.419 119.600 -0.973 0.000 2.311 108 M HA 0.586 5.048 4.480 -0.030 0.000 0.325 108 M C -1.245 174.776 176.300 -0.465 0.000 1.061 108 M CA -0.923 54.002 55.300 -0.625 0.000 0.957 108 M CB 1.626 33.841 32.600 -0.642 0.000 1.646 108 M HN 0.427 nan 8.290 nan 0.000 0.434 109 L N 5.833 126.914 121.223 -0.236 0.000 2.275 109 L HA 0.572 4.894 4.340 -0.030 0.000 0.288 109 L C -1.690 175.082 176.870 -0.163 0.000 1.046 109 L CA -0.626 54.145 54.840 -0.116 0.000 0.805 109 L CB 1.289 43.182 42.059 -0.276 0.000 1.193 109 L HN 0.730 nan 8.230 nan 0.000 0.426 110 L N 4.438 125.680 121.223 0.032 0.000 2.354 110 L HA 0.570 4.892 4.340 -0.030 0.000 0.264 110 L C -0.596 176.533 176.870 0.432 0.000 1.008 110 L CA -0.319 54.648 54.840 0.212 0.000 0.819 110 L CB 2.116 44.198 42.059 0.040 0.000 1.339 110 L HN 0.589 nan 8.230 nan 0.000 0.420 111 Q N -0.560 119.499 119.800 0.432 0.000 2.435 111 Q HA 0.640 4.961 4.340 -0.030 0.000 0.282 111 Q C -1.107 174.843 176.000 -0.082 0.000 1.020 111 Q CA -0.944 54.983 55.803 0.207 0.000 0.820 111 Q CB 2.023 30.761 28.738 0.000 0.000 1.436 111 Q HN 0.625 nan 8.270 nan 0.000 0.395 112 T N -1.835 112.489 114.554 -0.382 0.000 2.816 112 T HA 0.332 4.664 4.350 -0.030 0.000 0.282 112 T C -1.823 172.888 174.700 0.019 0.000 0.993 112 T CA -1.290 60.541 62.100 -0.447 0.000 0.994 112 T CB 0.563 69.045 68.868 -0.644 0.000 1.025 112 T HN 0.451 nan 8.240 nan 0.000 0.529 113 P HA -0.097 nan 4.420 nan 0.000 0.217 113 P C 1.020 178.314 177.300 -0.009 0.000 1.148 113 P CA 1.126 64.199 63.100 -0.045 0.000 0.834 113 P CB -0.004 31.589 31.700 -0.179 0.000 0.783 114 E N -2.127 118.051 120.200 -0.037 0.000 2.427 114 E HA 0.159 4.491 4.350 -0.030 0.000 0.196 114 E C 1.545 178.213 176.600 0.114 0.000 1.028 114 E CA 0.947 57.357 56.400 0.017 0.000 0.864 114 E CB -0.664 29.020 29.700 -0.027 0.000 0.813 114 E HN 0.243 nan 8.360 nan 0.000 0.514 115 G N 0.177 109.015 108.800 0.063 0.000 2.201 115 G HA2 -0.194 3.748 3.960 -0.030 0.000 0.212 115 G HA3 -0.194 3.748 3.960 -0.030 0.000 0.212 115 G C -0.423 174.383 174.900 -0.157 0.000 0.994 115 G CA -0.185 44.908 45.100 -0.011 0.000 0.644 115 G HN 0.202 nan 8.290 nan 0.000 0.508 116 D N 1.685 122.035 120.400 -0.083 0.000 2.383 116 D HA 0.525 5.147 4.640 -0.030 0.000 0.252 116 D C 0.668 176.998 176.300 0.050 0.000 1.166 116 D CA 1.157 55.134 54.000 -0.037 0.000 0.879 116 D CB 1.501 42.294 40.800 -0.011 0.000 1.164 116 D HN 0.643 nan 8.370 nan 0.000 0.462 117 A N 3.060 125.925 122.820 0.075 0.000 2.311 117 A HA 0.640 4.942 4.320 -0.030 0.000 0.334 117 A C -0.117 177.590 177.584 0.204 0.000 1.139 117 A CA -0.641 51.491 52.037 0.160 0.000 0.830 117 A CB 1.604 20.631 19.000 0.045 0.000 1.234 117 A HN 0.331 nan 8.150 nan 0.000 0.483 118 K N 0.647 121.164 120.400 0.196 0.000 2.469 118 K HA 0.339 4.641 4.320 -0.030 0.000 0.254 118 K C -1.751 174.912 176.600 0.105 0.000 0.939 118 K CA -0.205 56.133 56.287 0.085 0.000 0.812 118 K CB 2.275 34.714 32.500 -0.102 0.000 1.301 118 K HN 0.885 nan 8.250 nan 0.000 0.433 119 W N 5.306 126.540 121.300 -0.111 0.000 2.600 119 W HA 0.499 5.148 4.660 -0.019 0.000 0.325 119 W C -1.549 174.882 176.519 -0.147 0.000 1.034 119 W CA -0.704 56.561 57.345 -0.134 0.000 1.226 119 W CB 0.825 30.220 29.460 -0.108 0.000 1.379 119 W HN 0.372 nan 8.180 nan 0.000 0.466 120 I N 6.443 126.474 120.570 -0.899 0.000 2.411 120 I HA 0.054 4.206 4.170 -0.030 0.000 0.284 120 I C 0.748 176.212 176.117 -1.088 0.000 1.012 120 I CA -0.464 60.370 61.300 -0.777 0.000 1.119 120 I CB 1.783 39.466 38.000 -0.529 0.000 1.261 120 I HN 0.383 nan 8.210 nan 0.000 0.448 121 S N 7.017 122.229 115.700 -0.814 0.000 2.572 121 S HA 0.578 5.030 4.470 -0.030 0.000 0.279 121 S C -0.370 173.994 174.600 -0.393 0.000 1.341 121 S CA -0.415 57.437 58.200 -0.580 0.000 1.043 121 S CB 1.139 64.228 63.200 -0.184 0.000 0.887 121 S HN 0.593 nan 8.310 nan 0.000 0.516 122 M N 2.385 121.791 119.600 -0.324 0.000 2.263 122 M HA 0.438 4.900 4.480 -0.030 0.000 0.295 122 M C -0.500 175.766 176.300 -0.057 0.000 1.028 122 M CA -0.283 54.929 55.300 -0.146 0.000 0.921 122 M CB 2.274 34.868 32.600 -0.010 0.000 1.601 122 M HN 0.959 nan 8.290 nan 0.000 0.440 123 E N 2.423 122.627 120.200 0.006 0.000 2.410 123 E HA 0.684 5.016 4.350 -0.030 0.000 0.269 123 E C -2.961 173.682 176.600 0.072 0.000 0.937 123 E CA -2.462 53.964 56.400 0.044 0.000 0.793 123 E CB 1.675 31.376 29.700 0.002 0.000 1.314 123 E HN 0.171 nan 8.360 nan 0.000 0.447 124 P HA 0.011 nan 4.420 nan 0.000 0.260 124 P C 0.541 177.855 177.300 0.023 0.000 1.172 124 P CA 2.031 65.161 63.100 0.051 0.000 0.760 124 P CB 0.356 32.086 31.700 0.050 0.000 0.773 125 G N 1.860 110.662 108.800 0.004 0.000 2.232 125 G HA2 -0.214 3.728 3.960 -0.030 0.000 0.226 125 G HA3 -0.214 3.728 3.960 -0.030 0.000 0.226 125 G C 0.338 175.233 174.900 -0.008 0.000 0.996 125 G CA -0.103 44.995 45.100 -0.003 0.000 0.626 125 G HN 0.575 nan 8.290 nan 0.000 0.509 126 T N 1.663 116.214 114.554 -0.005 0.000 2.853 126 T HA 0.456 4.788 4.350 -0.030 0.000 0.298 126 T C 0.331 175.020 174.700 -0.018 0.000 0.978 126 T CA 0.260 62.347 62.100 -0.022 0.000 1.152 126 T CB 1.953 70.799 68.868 -0.037 0.000 0.914 126 T HN 0.458 nan 8.240 nan 0.000 0.539 127 V N 5.185 125.086 119.914 -0.021 0.000 2.398 127 V HA 0.382 4.484 4.120 -0.030 0.000 0.286 127 V C 0.064 176.148 176.094 -0.017 0.000 1.026 127 V CA -0.685 61.614 62.300 -0.003 0.000 0.868 127 V CB 1.746 33.574 31.823 0.008 0.000 0.982 127 V HN 0.651 nan 8.190 nan 0.000 0.443 128 V N 5.266 125.171 119.914 -0.016 0.000 2.417 128 V HA 0.338 4.440 4.120 -0.030 0.000 0.291 128 V C -0.749 175.339 176.094 -0.009 0.000 1.024 128 V CA -0.807 61.447 62.300 -0.077 0.000 0.861 128 V CB 1.587 33.275 31.823 -0.224 0.000 0.985 128 V HN 0.793 nan 8.190 nan 0.000 0.436 129 Y N 5.013 125.235 120.300 -0.131 0.000 2.404 129 Y HA 0.554 5.075 4.550 -0.047 0.000 0.344 129 Y C -0.206 175.589 175.900 -0.176 0.000 0.970 129 Y CA -0.469 57.567 58.100 -0.107 0.000 1.180 129 Y CB 1.252 39.657 38.460 -0.092 0.000 1.138 129 Y HN 0.415 nan 8.280 nan 0.000 0.510 130 V N 9.998 129.508 119.914 -0.674 0.000 2.334 130 V HA 0.287 4.389 4.120 -0.030 0.000 0.267 130 V C -2.100 173.507 176.094 -0.811 0.000 1.040 130 V CA -1.900 60.006 62.300 -0.657 0.000 0.866 130 V CB 0.439 31.937 31.823 -0.541 0.000 1.019 130 V HN 0.721 nan 8.190 nan 0.000 0.468 131 P HA 0.290 nan 4.420 nan 0.000 0.274 131 P C -2.673 174.684 177.300 0.096 0.000 1.246 131 P CA -1.831 61.063 63.100 -0.343 0.000 0.795 131 P CB -0.175 31.566 31.700 0.068 0.000 1.006 132 P HA -0.074 nan 4.420 nan 0.000 0.265 132 P C -0.523 176.935 177.300 0.263 0.000 1.187 132 P CA 0.908 64.055 63.100 0.078 0.000 0.766 132 P CB -0.274 31.440 31.700 0.023 0.000 0.820 133 Y N -2.097 118.327 120.300 0.206 0.000 4.884 133 Y HA -0.199 4.335 4.550 -0.027 0.000 0.276 133 Y C 0.014 175.988 175.900 0.123 0.000 0.915 133 Y CA 0.661 58.838 58.100 0.128 0.000 1.768 133 Y CB -2.701 35.745 38.460 -0.024 0.000 1.172 133 Y HN 0.383 nan 8.280 nan 0.000 0.470 134 W N 1.706 123.117 121.300 0.186 0.000 2.331 134 W HA 0.713 5.357 4.660 -0.027 0.000 0.306 134 W C 0.484 176.935 176.519 -0.114 0.000 1.162 134 W CA -0.235 57.142 57.345 0.053 0.000 1.232 134 W CB 0.775 30.221 29.460 -0.023 0.000 1.235 134 W HN 0.202 nan 8.180 nan 0.000 0.479 135 A N 4.543 127.117 122.820 -0.409 0.000 2.386 135 A HA 0.509 4.811 4.320 -0.030 0.000 0.248 135 A C -0.330 177.178 177.584 -0.126 0.000 1.082 135 A CA -0.097 51.439 52.037 -0.835 0.000 0.789 135 A CB 0.160 18.015 19.000 -1.909 0.000 1.025 135 A HN 0.697 nan 8.150 nan 0.000 0.490 136 H N 0.056 118.983 119.070 -0.239 0.000 2.954 136 H HA 0.711 5.253 4.556 -0.024 0.000 0.361 136 H C -0.987 174.176 175.328 -0.275 0.000 1.122 136 H CA -0.833 55.078 56.048 -0.228 0.000 1.217 136 H CB 1.037 30.587 29.762 -0.353 0.000 1.776 136 H HN 0.843 nan 8.280 nan 0.000 0.533 137 R N 1.818 122.091 120.500 -0.378 0.000 2.621 137 R HA 0.447 4.769 4.340 -0.030 0.000 0.284 137 R C -1.249 174.852 176.300 -0.331 0.000 0.998 137 R CA -0.461 55.379 56.100 -0.433 0.000 0.895 137 R CB 2.011 31.763 30.300 -0.914 0.000 1.195 137 R HN 0.851 nan 8.270 nan 0.000 0.450 138 T N 0.212 114.673 114.554 -0.154 0.000 2.902 138 T HA 0.601 4.933 4.350 -0.030 0.000 0.283 138 T C -0.334 174.466 174.700 0.167 0.000 1.009 138 T CA -0.720 61.353 62.100 -0.045 0.000 1.051 138 T CB 1.850 70.721 68.868 0.006 0.000 0.999 138 T HN 0.234 nan 8.240 nan 0.000 0.474 139 V N 2.499 122.539 119.914 0.209 0.000 2.588 139 V HA 0.483 4.585 4.120 -0.030 0.000 0.304 139 V C -0.348 175.841 176.094 0.158 0.000 1.042 139 V CA -1.073 61.407 62.300 0.300 0.000 0.877 139 V CB 1.859 33.892 31.823 0.349 0.000 0.996 139 V HN 0.972 nan 8.190 nan 0.000 0.425 140 N N 4.170 123.008 118.700 0.230 0.000 2.414 140 N HA 0.323 5.045 4.740 -0.030 0.000 0.256 140 N C 0.284 175.686 175.510 -0.180 0.000 1.029 140 N CA -0.434 52.648 53.050 0.053 0.000 0.948 140 N CB 1.218 39.870 38.487 0.274 0.000 1.102 140 N HN 0.796 nan 8.380 nan 0.000 0.496 141 I N 0.562 120.857 120.570 -0.458 0.000 3.941 141 I HA 0.527 4.679 4.170 -0.030 0.000 0.335 141 I C 0.660 176.432 176.117 -0.575 0.000 1.402 141 I CA -0.587 60.133 61.300 -0.967 0.000 1.112 141 I CB 0.402 37.916 38.000 -0.810 0.000 1.043 141 I HN 0.277 nan 8.210 nan 0.000 0.395 142 G N 0.487 109.138 108.800 -0.248 0.000 3.175 142 G HA2 0.318 4.259 3.960 -0.030 0.000 0.255 142 G HA3 0.318 4.259 3.960 -0.030 0.000 0.255 142 G C -0.750 174.157 174.900 0.011 0.000 1.352 142 G CA -0.231 44.815 45.100 -0.089 0.000 1.037 142 G HN 0.098 nan 8.290 nan 0.000 0.556 143 D N -0.225 120.193 120.400 0.030 0.000 2.349 143 D HA 0.190 4.812 4.640 -0.030 0.000 0.214 143 D C 0.455 176.794 176.300 0.065 0.000 1.063 143 D CA 0.480 54.509 54.000 0.047 0.000 0.847 143 D CB 0.677 41.500 40.800 0.039 0.000 0.933 143 D HN 0.282 nan 8.370 nan 0.000 0.513 144 E N 0.177 120.423 120.200 0.076 0.000 2.378 144 E HA 0.399 4.731 4.350 -0.030 0.000 0.265 144 E C -2.608 174.066 176.600 0.123 0.000 0.932 144 E CA -2.220 54.239 56.400 0.099 0.000 0.795 144 E CB 1.090 30.840 29.700 0.083 0.000 1.296 144 E HN -0.180 nan 8.360 nan 0.000 0.438 145 P HA -0.002 nan 4.420 nan 0.000 0.266 145 P C -0.757 176.626 177.300 0.137 0.000 1.195 145 P CA 0.231 63.362 63.100 0.052 0.000 0.768 145 P CB 0.120 31.775 31.700 -0.076 0.000 0.838 146 F N 5.061 125.003 119.950 -0.014 0.000 2.388 146 F HA 0.535 5.050 4.527 -0.021 0.000 0.358 146 F C -0.823 174.989 175.800 0.019 0.000 1.122 146 F CA -1.138 56.893 58.000 0.051 0.000 1.056 146 F CB 0.168 39.241 39.000 0.122 0.000 1.155 146 F HN 0.126 nan 8.300 nan 0.000 0.461 147 I N 8.109 128.485 120.570 -0.323 0.000 2.465 147 I HA 0.492 4.644 4.170 -0.030 0.000 0.291 147 I C -1.116 174.749 176.117 -0.421 0.000 1.014 147 I CA -0.825 60.214 61.300 -0.435 0.000 1.093 147 I CB 1.769 39.640 38.000 -0.215 0.000 1.267 147 I HN 0.563 nan 8.210 nan 0.000 0.431 148 F N 4.920 124.647 119.950 -0.371 0.000 2.662 148 F HA 0.757 5.251 4.527 -0.054 0.000 0.312 148 F C -1.781 173.923 175.800 -0.159 0.000 1.113 148 F CA -1.270 56.559 58.000 -0.285 0.000 0.951 148 F CB 1.333 40.155 39.000 -0.297 0.000 1.344 148 F HN 0.233 nan 8.300 nan 0.000 0.462 149 L N 2.370 123.669 121.223 0.127 0.000 2.329 149 L HA 0.953 5.275 4.340 -0.030 0.000 0.279 149 L C -0.973 175.942 176.870 0.074 0.000 1.014 149 L CA -0.699 54.189 54.840 0.080 0.000 0.814 149 L CB 1.471 43.536 42.059 0.010 0.000 1.257 149 L HN 1.049 nan 8.230 nan 0.000 0.424 150 A N 5.192 128.039 122.820 0.045 0.000 2.386 150 A HA 0.855 5.157 4.320 -0.030 0.000 0.311 150 A C -1.294 176.402 177.584 0.187 0.000 1.068 150 A CA -0.426 51.522 52.037 -0.147 0.000 0.743 150 A CB 1.003 19.680 19.000 -0.539 0.000 1.258 150 A HN 0.579 nan 8.150 nan 0.000 0.429 151 I N 2.562 123.231 120.570 0.165 0.000 2.418 151 I HA 0.555 4.707 4.170 -0.030 0.000 0.287 151 I C -0.928 175.335 176.117 0.242 0.000 1.008 151 I CA -0.284 61.132 61.300 0.193 0.000 1.104 151 I CB 1.452 39.500 38.000 0.080 0.000 1.264 151 I HN 0.606 nan 8.210 nan 0.000 0.438 152 Y N 4.122 124.447 120.300 0.042 0.000 2.562 152 Y HA 0.814 5.335 4.550 -0.049 0.000 0.345 152 Y C -3.127 172.751 175.900 -0.036 0.000 1.045 152 Y CA -3.902 54.191 58.100 -0.011 0.000 1.028 152 Y CB 0.631 39.077 38.460 -0.022 0.000 1.297 152 Y HN 0.294 nan 8.280 nan 0.000 0.463 153 P HA 0.111 nan 4.420 nan 0.000 0.265 153 P C 0.403 177.650 177.300 -0.088 0.000 1.193 153 P CA 0.786 63.851 63.100 -0.057 0.000 0.765 153 P CB 1.120 32.795 31.700 -0.042 0.000 0.823 154 A N 3.853 126.614 122.820 -0.099 0.000 2.024 154 A HA -0.195 4.107 4.320 -0.030 0.000 0.220 154 A C 1.364 178.923 177.584 -0.041 0.000 1.164 154 A CA 2.031 54.018 52.037 -0.084 0.000 0.643 154 A CB -0.918 18.049 19.000 -0.056 0.000 0.806 154 A HN 0.633 nan 8.150 nan 0.000 0.451 155 D N -1.344 119.031 120.400 -0.041 0.000 2.368 155 D HA 0.425 5.047 4.640 -0.030 0.000 0.218 155 D C 1.250 177.514 176.300 -0.060 0.000 1.112 155 D CA 0.593 54.574 54.000 -0.033 0.000 0.834 155 D CB -0.306 40.484 40.800 -0.018 0.000 0.953 155 D HN 0.252 nan 8.370 nan 0.000 0.505 156 A N 0.897 123.650 122.820 -0.111 0.000 1.877 156 A HA 0.357 4.659 4.320 -0.030 0.000 0.216 156 A C 1.741 179.206 177.584 -0.198 0.000 1.186 156 A CA 1.524 53.429 52.037 -0.220 0.000 0.620 156 A CB -1.157 17.529 19.000 -0.523 0.000 0.822 156 A HN 0.717 nan 8.150 nan 0.000 0.443 157 G N -1.870 106.774 108.800 -0.260 0.000 2.598 157 G HA2 -0.106 3.836 3.960 -0.030 0.000 0.244 157 G HA3 -0.106 3.836 3.960 -0.030 0.000 0.244 157 G C -0.325 174.255 174.900 -0.534 0.000 1.302 157 G CA 0.209 45.152 45.100 -0.262 0.000 0.903 157 G HN 1.274 nan 8.290 nan 0.000 0.575 158 H N -0.705 118.328 119.070 -0.061 0.000 3.087 158 H HA 0.500 5.036 4.556 -0.033 0.000 0.348 158 H C -1.482 173.749 175.328 -0.162 0.000 1.092 158 H CA -0.197 55.679 56.048 -0.286 0.000 1.285 158 H CB 2.073 31.481 29.762 -0.590 0.000 1.875 158 H HN 0.591 nan 8.280 nan 0.000 0.512 159 D N 2.563 122.970 120.400 0.013 0.000 2.462 159 D HA 0.132 4.753 4.640 -0.030 0.000 0.249 159 D C -0.292 176.071 176.300 0.104 0.000 1.117 159 D CA -0.234 53.825 54.000 0.098 0.000 0.900 159 D CB 0.281 41.169 40.800 0.146 0.000 1.039 159 D HN 0.517 nan 8.370 nan 0.000 0.516 160 Y N 1.556 121.990 120.300 0.224 0.000 2.347 160 Y HA 0.152 4.683 4.550 -0.031 0.000 0.294 160 Y C 2.462 178.477 175.900 0.190 0.000 1.117 160 Y CA 0.540 58.778 58.100 0.230 0.000 1.184 160 Y CB 0.249 38.823 38.460 0.190 0.000 1.047 160 Y HN 0.505 nan 8.280 nan 0.000 0.546 161 G N -0.306 108.669 108.800 0.292 0.000 2.469 161 G HA2 -0.290 3.652 3.960 -0.030 0.000 0.219 161 G HA3 -0.290 3.652 3.960 -0.030 0.000 0.219 161 G C 1.706 176.673 174.900 0.111 0.000 1.150 161 G CA 1.837 47.039 45.100 0.171 0.000 0.763 161 G HN 0.290 nan 8.290 nan 0.000 0.561 162 T N 1.404 116.031 114.554 0.121 0.000 2.720 162 T HA -0.107 4.225 4.350 -0.030 0.000 0.268 162 T C 2.304 177.051 174.700 0.079 0.000 1.037 162 T CA 1.061 63.214 62.100 0.088 0.000 1.144 162 T CB -0.081 68.856 68.868 0.114 0.000 0.864 162 T HN 0.106 nan 8.240 nan 0.000 0.444 163 I N 1.393 122.027 120.570 0.106 0.000 2.353 163 I HA 0.024 4.176 4.170 -0.030 0.000 0.248 163 I C 2.873 178.954 176.117 -0.059 0.000 1.119 163 I CA 0.657 61.971 61.300 0.024 0.000 1.417 163 I CB -1.665 36.398 38.000 0.105 0.000 1.078 163 I HN 0.167 nan 8.210 nan 0.000 0.421 164 A N 0.290 123.076 122.820 -0.058 0.000 1.933 164 A HA -0.237 4.065 4.320 -0.030 0.000 0.218 164 A C 2.378 179.803 177.584 -0.265 0.000 1.175 164 A CA 1.873 53.702 52.037 -0.347 0.000 0.628 164 A CB -0.549 18.406 19.000 -0.074 0.000 0.814 164 A HN 0.511 nan 8.150 nan 0.000 0.444 165 E N -0.000 120.132 120.200 -0.113 0.000 2.033 165 E HA -0.137 4.195 4.350 -0.030 0.000 0.189 165 E C 1.694 178.242 176.600 -0.087 0.000 0.979 165 E CA 1.322 57.666 56.400 -0.092 0.000 0.802 165 E CB -0.031 29.636 29.700 -0.055 0.000 0.763 165 E HN 0.711 nan 8.360 nan 0.000 0.449 166 K N -0.601 119.770 120.400 -0.048 0.000 2.360 166 K HA 0.303 4.605 4.320 -0.030 0.000 0.196 166 K C 0.934 177.617 176.600 0.137 0.000 1.049 166 K CA 0.341 56.631 56.287 0.006 0.000 1.049 166 K CB 1.145 33.633 32.500 -0.020 0.000 0.881 166 K HN 0.217 nan 8.250 nan 0.000 0.542 167 G N 1.873 110.697 108.800 0.041 0.000 2.697 167 G HA2 -0.293 3.649 3.960 -0.030 0.000 0.240 167 G HA3 -0.293 3.649 3.960 -0.030 0.000 0.240 167 G C -0.767 174.165 174.900 0.054 0.000 1.346 167 G CA -0.446 44.697 45.100 0.072 0.000 0.887 167 G HN 0.147 nan 8.290 nan 0.000 0.569 168 F N 0.722 120.616 119.950 -0.093 0.000 2.397 168 F HA 0.525 5.033 4.527 -0.032 0.000 0.331 168 F C 1.909 177.459 175.800 -0.417 0.000 1.090 168 F CA 0.358 58.226 58.000 -0.221 0.000 1.065 168 F CB 1.922 40.769 39.000 -0.256 0.000 1.184 168 F HN 0.684 nan 8.300 nan 0.000 0.499 169 S N 0.381 115.659 115.700 -0.705 0.000 2.507 169 S HA 0.028 4.479 4.470 -0.030 0.000 0.235 169 S C 0.440 174.765 174.600 -0.459 0.000 0.988 169 S CA 0.627 58.079 58.200 -1.248 0.000 0.944 169 S CB -0.308 61.890 63.200 -1.671 0.000 0.762 169 S HN 0.402 nan 8.310 nan 0.000 0.526 170 K N 1.080 121.355 120.400 -0.209 0.000 2.395 170 K HA 0.636 4.938 4.320 -0.030 0.000 0.247 170 K C -0.390 176.174 176.600 -0.060 0.000 0.973 170 K CA -0.793 55.431 56.287 -0.104 0.000 0.828 170 K CB 2.160 34.609 32.500 -0.086 0.000 1.272 170 K HN 0.418 nan 8.250 nan 0.000 0.439 171 I N -2.377 118.167 120.570 -0.044 0.000 2.892 171 I HA 0.572 4.724 4.170 -0.030 0.000 0.306 171 I C -0.694 175.399 176.117 -0.040 0.000 1.078 171 I CA -1.266 60.027 61.300 -0.012 0.000 1.032 171 I CB 2.163 40.202 38.000 0.066 0.000 1.229 171 I HN 0.037 nan 8.210 nan 0.000 0.435 172 V N 5.449 125.371 119.914 0.013 0.000 2.334 172 V HA 0.527 4.628 4.120 -0.030 0.000 0.281 172 V C 0.081 176.272 176.094 0.161 0.000 1.016 172 V CA -0.360 61.929 62.300 -0.020 0.000 0.832 172 V CB 0.994 32.752 31.823 -0.107 0.000 0.999 172 V HN 0.720 nan 8.190 nan 0.000 0.439 173 I N 0.919 121.533 120.570 0.074 0.000 3.108 173 I HA 0.771 4.923 4.170 -0.030 0.000 0.312 173 I C -0.444 175.655 176.117 -0.031 0.000 1.095 173 I CA -0.978 60.305 61.300 -0.029 0.000 1.000 173 I CB 2.361 40.338 38.000 -0.037 0.000 1.229 173 I HN 0.538 nan 8.210 nan 0.000 0.454 174 E N 1.869 121.910 120.200 -0.265 0.000 2.133 174 E HA 0.341 4.673 4.350 -0.030 0.000 0.274 174 E C -1.273 175.280 176.600 -0.079 0.000 0.930 174 E CA -0.433 55.889 56.400 -0.129 0.000 0.770 174 E CB 1.154 30.685 29.700 -0.281 0.000 1.104 174 E HN 0.657 nan 8.360 nan 0.000 0.403 175 E N 4.136 124.323 120.200 -0.021 0.000 2.260 175 E HA 0.204 4.536 4.350 -0.030 0.000 0.266 175 E C -1.045 175.551 176.600 -0.007 0.000 0.887 175 E CA -0.468 55.920 56.400 -0.021 0.000 0.777 175 E CB 0.615 30.304 29.700 -0.019 0.000 1.205 175 E HN 0.764 nan 8.360 nan 0.000 0.414 176 N N 3.123 121.818 118.700 -0.008 0.000 2.740 176 N HA -0.266 4.456 4.740 -0.030 0.000 0.248 176 N C 0.624 176.138 175.510 0.007 0.000 1.062 176 N CA 0.460 53.509 53.050 -0.002 0.000 0.704 176 N CB -0.961 37.525 38.487 -0.002 0.000 0.968 176 N HN 0.921 nan 8.380 nan 0.000 0.547 177 G N -1.087 107.720 108.800 0.011 0.000 2.196 177 G HA2 -0.374 3.568 3.960 -0.030 0.000 0.268 177 G HA3 -0.374 3.568 3.960 -0.030 0.000 0.268 177 G C -0.076 174.852 174.900 0.048 0.000 0.975 177 G CA 1.030 46.146 45.100 0.028 0.000 0.648 177 G HN 0.591 nan 8.290 nan 0.000 0.538 178 E N -0.751 119.474 120.200 0.042 0.000 2.202 178 E HA 0.560 4.892 4.350 -0.030 0.000 0.272 178 E C 0.122 176.768 176.600 0.077 0.000 0.951 178 E CA -0.870 55.556 56.400 0.044 0.000 0.813 178 E CB 2.229 31.938 29.700 0.015 0.000 1.151 178 E HN 0.084 nan 8.360 nan 0.000 0.398 179 V N 3.215 123.172 119.914 0.073 0.000 2.488 179 V HA 0.184 4.285 4.120 -0.030 0.000 0.277 179 V C -0.136 175.933 176.094 -0.042 0.000 1.046 179 V CA 0.138 62.487 62.300 0.083 0.000 0.986 179 V CB 0.598 32.399 31.823 -0.036 0.000 0.989 179 V HN 0.576 nan 8.190 nan 0.000 0.475 180 K N 3.316 123.681 120.400 -0.058 0.000 2.427 180 K HA 0.667 4.968 4.320 -0.030 0.000 0.252 180 K C -1.447 175.031 176.600 -0.204 0.000 0.931 180 K CA -0.691 55.519 56.287 -0.128 0.000 0.793 180 K CB 2.632 35.092 32.500 -0.067 0.000 1.211 180 K HN 0.404 nan 8.250 nan 0.000 0.426 181 V N 3.880 123.629 119.914 -0.274 0.000 2.350 181 V HA 0.406 4.508 4.120 -0.030 0.000 0.276 181 V C -0.220 175.782 176.094 -0.152 0.000 1.028 181 V CA -0.644 61.480 62.300 -0.294 0.000 0.860 181 V CB 0.985 32.561 31.823 -0.412 0.000 0.990 181 V HN 0.592 nan 8.190 nan 0.000 0.453 182 V N 1.215 121.067 119.914 -0.103 0.000 3.141 182 V HA 0.707 4.809 4.120 -0.030 0.000 0.312 182 V C -0.554 175.516 176.094 -0.039 0.000 1.157 182 V CA -1.137 61.130 62.300 -0.056 0.000 1.041 182 V CB 2.171 33.974 31.823 -0.033 0.000 1.071 182 V HN 0.584 nan 8.190 nan 0.000 0.441 183 D N 2.649 123.038 120.400 -0.019 0.000 2.488 183 D HA 0.127 4.749 4.640 -0.030 0.000 0.238 183 D C -0.010 176.307 176.300 0.029 0.000 1.138 183 D CA 0.797 54.796 54.000 -0.001 0.000 0.873 183 D CB 0.159 40.976 40.800 0.028 0.000 1.183 183 D HN 0.748 nan 8.370 nan 0.000 0.458 184 N N 3.009 121.736 118.700 0.044 0.000 2.401 184 N HA 0.093 4.815 4.740 -0.030 0.000 0.255 184 N C -1.801 173.804 175.510 0.159 0.000 1.110 184 N CA -1.849 51.263 53.050 0.104 0.000 0.949 184 N CB 1.160 39.720 38.487 0.121 0.000 1.110 184 N HN 0.063 nan 8.380 nan 0.000 0.490 185 P HA -0.118 nan 4.420 nan 0.000 0.218 185 P C 0.865 178.236 177.300 0.118 0.000 1.148 185 P CA 1.060 64.224 63.100 0.106 0.000 0.822 185 P CB 0.383 32.130 31.700 0.077 0.000 0.784 186 R N -2.614 117.965 120.500 0.132 0.000 2.328 186 R HA -0.037 4.285 4.340 -0.030 0.000 0.207 186 R C 0.875 177.259 176.300 0.139 0.000 1.056 186 R CA 0.486 56.652 56.100 0.110 0.000 1.016 186 R CB -0.187 30.177 30.300 0.106 0.000 0.872 186 R HN 0.282 nan 8.270 nan 0.000 0.471 187 W N 0.000 121.300 121.300 -0.000 0.000 2.388 187 W HA 0.000 4.643 4.660 -0.029 0.000 0.303 187 W CA 0.000 57.341 57.345 -0.007 0.000 1.226 187 W CB 0.000 29.460 29.460 -0.001 0.000 1.126 187 W HN 0.000 nan 8.180 nan 0.000 0.535