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 2zxv_1_D DATA FIRST_RESID 1 DATA SEQUENCE MWAFPERFEG RHVRLEPLAL AHLPAFLRHY DPEVXRFLSR APVAPTEEAL DATA SEQUENCE RAHLEGLLGE PGRVNWAILF GKEVAGRISV IAPEPEHAKL ELGTMLFKPF DATA SEQUENCE WGSPANKEAK YLLLRHAFEV LRAERVQFKV DLRNERSQRA LEALGAVREG DATA SEQUENCE VLRKNRRLPD GAFRDDVVYS VLKEEWPGVK ARLEARLY 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 0.000 176.349 176.300 0.081 0.000 1.140 1 M CA 0.000 55.352 55.300 0.087 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 W N 3.878 125.068 121.300 -0.182 0.000 2.520 2 W HA 0.377 5.038 4.660 0.002 0.000 0.337 2 W C 0.202 176.496 176.519 -0.375 0.000 1.406 2 W CA 0.664 57.810 57.345 -0.331 0.000 1.318 2 W CB -0.040 29.205 29.460 -0.359 0.000 1.338 2 W HN 0.612 nan 8.180 nan 0.000 0.570 3 A N 5.345 128.017 122.820 -0.246 0.000 2.357 3 A HA 0.693 5.013 4.320 0.002 0.000 0.295 3 A C -1.579 175.995 177.584 -0.016 0.000 1.121 3 A CA -0.766 51.202 52.037 -0.114 0.000 0.742 3 A CB 0.221 19.214 19.000 -0.012 0.000 1.181 3 A HN 0.275 nan 8.150 nan 0.000 0.454 4 F N 3.109 123.266 119.950 0.346 0.000 2.371 4 F HA 0.441 4.969 4.527 0.002 0.000 0.363 4 F C -1.854 174.149 175.800 0.338 0.000 1.122 4 F CA -2.097 56.178 58.000 0.458 0.000 1.129 4 F CB 0.638 39.998 39.000 0.601 0.000 1.173 4 F HN 0.365 nan 8.300 nan 0.000 0.489 5 P HA 0.023 nan 4.420 nan 0.000 0.269 5 P C 0.428 177.925 177.300 0.327 0.000 1.211 5 P CA 0.111 63.192 63.100 -0.032 0.000 0.781 5 P CB 0.840 32.118 31.700 -0.704 0.000 0.877 6 E N 0.380 120.716 120.200 0.226 0.000 2.216 6 E HA 0.028 4.379 4.350 0.002 0.000 0.192 6 E C 0.288 177.107 176.600 0.365 0.000 0.973 6 E CA 0.618 57.260 56.400 0.403 0.000 0.851 6 E CB 0.217 30.055 29.700 0.229 0.000 0.804 6 E HN 0.334 nan 8.360 nan 0.000 0.477 7 R N 0.355 120.917 120.500 0.103 0.000 2.621 7 R HA 0.416 4.756 4.340 0.002 0.000 0.292 7 R C -1.386 174.844 176.300 -0.118 0.000 0.969 7 R CA -0.557 55.599 56.100 0.093 0.000 0.887 7 R CB 1.411 31.742 30.300 0.053 0.000 1.180 7 R HN -0.126 nan 8.270 nan 0.000 0.450 8 F N 1.054 120.897 119.950 -0.178 0.000 2.520 8 F HA 0.332 4.860 4.527 0.002 0.000 0.322 8 F C 0.271 176.001 175.800 -0.117 0.000 1.103 8 F CA -0.932 56.951 58.000 -0.195 0.000 0.926 8 F CB 1.804 40.623 39.000 -0.301 0.000 1.154 8 F HN 0.147 nan 8.300 nan 0.000 0.453 9 E N 1.971 122.194 120.200 0.039 0.000 2.134 9 E HA 0.550 4.901 4.350 0.002 0.000 0.278 9 E C 0.015 176.635 176.600 0.032 0.000 0.959 9 E CA -0.347 56.065 56.400 0.019 0.000 0.783 9 E CB 1.787 31.477 29.700 -0.017 0.000 1.095 9 E HN 0.798 nan 8.360 nan 0.000 0.399 10 G N 1.358 110.171 108.800 0.021 0.000 2.569 10 G HA2 0.335 4.296 3.960 0.002 0.000 0.300 10 G HA3 0.335 4.296 3.960 0.002 0.000 0.300 10 G C 0.371 175.236 174.900 -0.058 0.000 1.269 10 G CA -0.663 44.449 45.100 0.019 0.000 0.959 10 G HN 0.336 nan 8.290 nan 0.000 0.478 11 R N -0.716 119.702 120.500 -0.137 0.000 2.299 11 R HA 0.098 4.439 4.340 0.002 0.000 0.197 11 R C 0.879 176.922 176.300 -0.429 0.000 0.971 11 R CA 0.572 56.499 56.100 -0.288 0.000 1.030 11 R CB 0.156 30.231 30.300 -0.374 0.000 0.932 11 R HN 0.577 nan 8.270 nan 0.000 0.477 12 H N -1.074 117.942 119.070 -0.089 0.000 2.258 12 H HA 0.167 4.724 4.556 0.002 0.000 0.250 12 H C 0.826 175.901 175.328 -0.420 0.000 0.908 12 H CA 0.724 56.610 56.048 -0.271 0.000 1.096 12 H CB 0.511 30.110 29.762 -0.271 0.000 1.422 12 H HN -0.004 nan 8.280 nan 0.000 0.469 13 V N -0.570 119.255 119.914 -0.147 0.000 3.130 13 V HA 0.660 4.781 4.120 0.002 0.000 0.310 13 V C -0.381 175.683 176.094 -0.049 0.000 1.158 13 V CA -1.128 61.080 62.300 -0.154 0.000 1.029 13 V CB 3.313 35.038 31.823 -0.163 0.000 1.057 13 V HN 0.090 nan 8.190 nan 0.000 0.436 14 R N 1.203 121.693 120.500 -0.016 0.000 2.943 14 R HA 0.878 5.219 4.340 0.002 0.000 0.246 14 R C -1.484 174.828 176.300 0.020 0.000 1.201 14 R CA -0.989 55.123 56.100 0.021 0.000 1.056 14 R CB 1.925 32.252 30.300 0.046 0.000 1.243 14 R HN 0.707 nan 8.270 nan 0.000 0.498 15 L N 1.592 122.840 121.223 0.041 0.000 2.491 15 L HA 0.341 4.682 4.340 0.002 0.000 0.267 15 L C -0.675 176.288 176.870 0.154 0.000 0.971 15 L CA -0.547 54.301 54.840 0.013 0.000 0.857 15 L CB 1.879 43.745 42.059 -0.321 0.000 1.226 15 L HN 0.743 nan 8.230 nan 0.000 0.408 16 E N 3.055 123.396 120.200 0.237 0.000 2.281 16 E HA 0.617 4.968 4.350 0.002 0.000 0.262 16 E C -2.782 174.033 176.600 0.357 0.000 0.933 16 E CA -2.650 53.928 56.400 0.296 0.000 0.809 16 E CB 1.885 31.726 29.700 0.235 0.000 1.242 16 E HN 0.133 nan 8.360 nan 0.000 0.418 17 P HA -0.068 nan 4.420 nan 0.000 0.258 17 P C -0.636 176.679 177.300 0.025 0.000 1.187 17 P CA -0.127 63.065 63.100 0.154 0.000 0.767 17 P CB 0.103 31.877 31.700 0.123 0.000 0.770 18 L N 4.340 125.515 121.223 -0.081 0.000 2.654 18 L HA 0.265 4.606 4.340 0.002 0.000 0.271 18 L C 0.219 177.026 176.870 -0.105 0.000 1.169 18 L CA 0.554 55.287 54.840 -0.177 0.000 0.947 18 L CB -1.079 40.890 42.059 -0.150 0.000 1.232 18 L HN 0.388 nan 8.230 nan 0.000 0.486 19 A N 4.915 127.712 122.820 -0.038 0.000 2.392 19 A HA 0.583 4.903 4.320 0.002 0.000 0.283 19 A C 0.737 178.401 177.584 0.133 0.000 1.197 19 A CA -0.651 51.430 52.037 0.073 0.000 0.895 19 A CB 0.692 19.776 19.000 0.140 0.000 1.400 19 A HN 0.727 nan 8.150 nan 0.000 0.461 20 L N 0.055 121.340 121.223 0.103 0.000 2.551 20 L HA -0.016 4.325 4.340 0.002 0.000 0.228 20 L C 2.388 179.347 176.870 0.148 0.000 1.153 20 L CA 0.984 55.877 54.840 0.089 0.000 0.851 20 L CB -0.425 41.660 42.059 0.044 0.000 0.959 20 L HN 0.803 nan 8.230 nan 0.000 0.451 21 A N -0.920 122.029 122.820 0.214 0.000 2.168 21 A HA -0.136 4.185 4.320 0.002 0.000 0.215 21 A C 1.461 179.114 177.584 0.116 0.000 1.152 21 A CA 0.927 53.051 52.037 0.146 0.000 0.716 21 A CB -0.582 18.482 19.000 0.107 0.000 0.794 21 A HN 0.441 nan 8.150 nan 0.000 0.465 22 H N -1.817 117.364 119.070 0.186 0.000 2.586 22 H HA 0.215 4.772 4.556 0.001 0.000 0.273 22 H C 1.470 177.049 175.328 0.418 0.000 0.997 22 H CA 0.108 56.350 56.048 0.324 0.000 1.177 22 H CB 0.183 30.210 29.762 0.443 0.000 1.471 22 H HN 0.352 nan 8.280 nan 0.000 0.538 23 L N 1.935 123.350 121.223 0.320 0.000 1.990 23 L HA -0.068 4.273 4.340 0.002 0.000 0.213 23 L C -0.854 176.185 176.870 0.282 0.000 1.072 23 L CA 1.921 56.893 54.840 0.220 0.000 0.755 23 L CB -0.945 41.169 42.059 0.091 0.000 0.889 23 L HN 0.103 nan 8.230 nan 0.000 0.432 24 P HA -0.151 nan 4.420 nan 0.000 0.221 24 P C 1.430 178.813 177.300 0.139 0.000 1.145 24 P CA 1.737 64.912 63.100 0.125 0.000 0.795 24 P CB -0.198 31.546 31.700 0.072 0.000 0.775 25 A N -1.014 121.961 122.820 0.259 0.000 1.873 25 A HA -0.152 4.169 4.320 0.002 0.000 0.215 25 A C 1.674 179.319 177.584 0.101 0.000 1.186 25 A CA 1.279 53.429 52.037 0.190 0.000 0.616 25 A CB -1.744 17.440 19.000 0.307 0.000 0.823 25 A HN 0.093 nan 8.150 nan 0.000 0.442 26 F N -0.678 119.400 119.950 0.212 0.000 2.641 26 F HA -0.007 4.521 4.527 0.001 0.000 0.298 26 F C 1.754 177.624 175.800 0.117 0.000 1.146 26 F CA 0.673 58.832 58.000 0.264 0.000 1.464 26 F CB -0.359 38.843 39.000 0.336 0.000 1.101 26 F HN 0.253 nan 8.300 nan 0.000 0.585 27 L N 0.907 122.241 121.223 0.185 0.000 2.253 27 L HA 0.063 4.404 4.340 0.002 0.000 0.205 27 L C 2.408 179.252 176.870 -0.043 0.000 1.078 27 L CA 1.224 56.093 54.840 0.049 0.000 0.805 27 L CB -0.479 41.594 42.059 0.023 0.000 0.963 27 L HN 0.099 nan 8.230 nan 0.000 0.459 28 R N -2.227 118.171 120.500 -0.171 0.000 2.276 28 R HA 0.080 4.421 4.340 0.002 0.000 0.196 28 R C 0.063 176.012 176.300 -0.585 0.000 0.961 28 R CA 0.523 56.402 56.100 -0.369 0.000 1.024 28 R CB -0.331 29.682 30.300 -0.478 0.000 0.940 28 R HN 0.355 nan 8.270 nan 0.000 0.480 29 H N 0.075 118.982 119.070 -0.271 0.000 2.551 29 H HA 0.135 4.692 4.556 0.001 0.000 0.238 29 H C -1.477 173.758 175.328 -0.156 0.000 1.345 29 H CA -0.943 54.842 56.048 -0.438 0.000 1.105 29 H CB -0.159 28.866 29.762 -1.229 0.000 1.805 29 H HN 0.085 nan 8.280 nan 0.000 0.553 30 Y N 1.939 122.210 120.300 -0.048 0.000 2.313 30 Y HA 0.351 4.902 4.550 0.001 0.000 0.332 30 Y C -0.408 175.499 175.900 0.012 0.000 1.071 30 Y CA -0.599 57.522 58.100 0.034 0.000 1.169 30 Y CB 0.830 39.304 38.460 0.024 0.000 1.192 30 Y HN 0.194 nan 8.280 nan 0.000 0.487 31 D N 7.767 127.852 120.400 -0.525 0.000 2.891 31 D HA 0.227 4.867 4.640 0.002 0.000 0.224 31 D C -2.423 173.577 176.300 -0.501 0.000 1.321 31 D CA -1.648 52.077 54.000 -0.459 0.000 0.929 31 D CB 2.698 43.359 40.800 -0.231 0.000 1.551 31 D HN 0.272 nan 8.370 nan 0.000 0.574 32 P HA -0.141 nan 4.420 nan 0.000 0.216 32 P C 1.011 178.194 177.300 -0.194 0.000 1.150 32 P CA 0.923 63.836 63.100 -0.313 0.000 0.843 32 P CB 0.358 31.931 31.700 -0.212 0.000 0.787 33 E N -0.374 119.737 120.200 -0.149 0.000 2.409 33 E HA -0.063 4.287 4.350 0.002 0.000 0.198 33 E C 0.401 177.033 176.600 0.053 0.000 1.024 33 E CA 0.208 56.573 56.400 -0.059 0.000 0.861 33 E CB 0.018 29.713 29.700 -0.008 0.000 0.788 33 E HN 0.018 nan 8.360 nan 0.000 0.521 37 F N 3.145 123.134 119.950 0.064 0.000 2.693 37 F HA 0.415 4.943 4.527 0.001 0.000 0.303 37 F C 0.368 176.207 175.800 0.066 0.000 1.143 37 F CA 0.232 58.267 58.000 0.059 0.000 1.389 37 F CB 0.122 39.152 39.000 0.050 0.000 1.060 37 F HN -0.030 nan 8.300 nan 0.000 0.535 38 L N -0.934 120.398 121.223 0.182 0.000 2.343 38 L HA 0.272 4.613 4.340 0.002 0.000 0.275 38 L C 1.463 178.416 176.870 0.138 0.000 1.056 38 L CA -0.383 54.553 54.840 0.160 0.000 0.804 38 L CB 1.480 43.631 42.059 0.153 0.000 1.203 38 L HN -0.124 nan 8.230 nan 0.000 0.440 39 S N 0.423 116.202 115.700 0.131 0.000 2.387 39 S HA 0.040 4.511 4.470 0.002 0.000 0.226 39 S C 0.539 175.211 174.600 0.119 0.000 1.026 39 S CA 0.825 59.092 58.200 0.112 0.000 0.972 39 S CB -0.049 63.207 63.200 0.094 0.000 0.814 39 S HN 0.440 nan 8.310 nan 0.000 0.477 40 R N 1.554 122.150 120.500 0.160 0.000 2.265 40 R HA 0.728 5.069 4.340 0.002 0.000 0.328 40 R C -0.776 175.713 176.300 0.315 0.000 0.969 40 R CA -0.312 55.930 56.100 0.237 0.000 0.832 40 R CB 0.567 31.003 30.300 0.226 0.000 1.139 40 R HN 0.174 nan 8.270 nan 0.000 0.457 41 A N 4.790 127.732 122.820 0.204 0.000 2.427 41 A HA 0.678 4.999 4.320 0.002 0.000 0.298 41 A C -2.398 175.209 177.584 0.039 0.000 1.036 41 A CA -1.341 50.730 52.037 0.057 0.000 0.701 41 A CB 1.343 20.377 19.000 0.057 0.000 1.250 41 A HN 0.394 nan 8.150 nan 0.000 0.412 42 P HA 0.255 nan 4.420 nan 0.000 0.286 42 P C 1.071 178.391 177.300 0.034 0.000 1.278 42 P CA 0.480 63.574 63.100 -0.011 0.000 0.785 42 P CB 0.368 32.027 31.700 -0.068 0.000 1.269 43 V N -5.218 114.701 119.914 0.010 0.000 3.572 43 V HA 0.723 4.844 4.120 0.002 0.000 0.260 43 V C 0.269 176.362 176.094 -0.001 0.000 1.324 43 V CA 0.675 62.983 62.300 0.014 0.000 1.068 43 V CB -0.364 31.461 31.823 0.004 0.000 0.837 43 V HN 0.624 nan 8.190 nan 0.000 0.450 44 A N 0.718 123.495 122.820 -0.072 0.000 2.586 44 A HA 0.734 5.055 4.320 0.002 0.000 0.291 44 A C -2.980 174.372 177.584 -0.386 0.000 1.062 44 A CA -0.455 51.499 52.037 -0.139 0.000 0.666 44 A CB 0.511 19.462 19.000 -0.081 0.000 1.281 44 A HN -0.015 nan 8.150 nan 0.000 0.421 45 P HA 0.120 nan 4.420 nan 0.000 0.269 45 P C -0.053 177.071 177.300 -0.293 0.000 1.601 45 P CA 0.608 63.315 63.100 -0.655 0.000 0.831 45 P CB -0.580 30.858 31.700 -0.435 0.000 1.688 46 T N -0.299 114.126 114.554 -0.215 0.000 2.907 46 T HA 0.098 4.449 4.350 0.002 0.000 0.284 46 T C 1.330 175.975 174.700 -0.091 0.000 1.004 46 T CA -0.388 61.641 62.100 -0.118 0.000 1.063 46 T CB 2.131 70.949 68.868 -0.082 0.000 0.992 46 T HN 0.152 nan 8.240 nan 0.000 0.483 47 E N 1.604 121.771 120.200 -0.056 0.000 2.049 47 E HA -0.224 4.127 4.350 0.002 0.000 0.198 47 E C 1.562 178.146 176.600 -0.027 0.000 1.007 47 E CA 1.720 58.102 56.400 -0.030 0.000 0.809 47 E CB 0.102 29.792 29.700 -0.017 0.000 0.749 47 E HN 0.724 nan 8.360 nan 0.000 0.450 48 E N 0.018 120.201 120.200 -0.029 0.000 2.106 48 E HA -0.172 4.179 4.350 0.002 0.000 0.192 48 E C 2.065 178.651 176.600 -0.024 0.000 0.984 48 E CA 0.758 57.145 56.400 -0.022 0.000 0.806 48 E CB -0.137 29.551 29.700 -0.020 0.000 0.750 48 E HN 0.363 nan 8.360 nan 0.000 0.458 49 A N 1.399 124.196 122.820 -0.039 0.000 1.877 49 A HA -0.159 4.161 4.320 0.002 0.000 0.216 49 A C 2.205 179.773 177.584 -0.027 0.000 1.186 49 A CA 1.120 53.132 52.037 -0.041 0.000 0.620 49 A CB -0.607 18.345 19.000 -0.079 0.000 0.822 49 A HN 0.126 nan 8.150 nan 0.000 0.443 50 L N -1.283 119.914 121.223 -0.043 0.000 2.156 50 L HA -0.105 4.236 4.340 0.002 0.000 0.208 50 L C 2.735 179.606 176.870 0.002 0.000 1.095 50 L CA 1.367 56.201 54.840 -0.011 0.000 0.770 50 L CB -0.488 41.569 42.059 -0.004 0.000 0.914 50 L HN 0.470 nan 8.230 nan 0.000 0.439 51 R N 0.861 121.351 120.500 -0.016 0.000 2.083 51 R HA -0.204 4.137 4.340 0.002 0.000 0.237 51 R C 2.335 178.622 176.300 -0.022 0.000 1.137 51 R CA 1.665 57.748 56.100 -0.028 0.000 0.951 51 R CB -0.288 30.000 30.300 -0.019 0.000 0.851 51 R HN 0.316 nan 8.270 nan 0.000 0.434 52 A N 0.041 122.860 122.820 -0.001 0.000 1.978 52 A HA -0.241 4.080 4.320 0.002 0.000 0.220 52 A C 1.913 179.509 177.584 0.020 0.000 1.170 52 A CA 1.892 53.932 52.037 0.004 0.000 0.636 52 A CB -0.833 18.175 19.000 0.013 0.000 0.810 52 A HN 0.654 nan 8.150 nan 0.000 0.448 53 H N -0.276 118.758 119.070 -0.061 0.000 2.293 53 H HA -0.060 4.497 4.556 0.002 0.000 0.300 53 H C 1.539 176.810 175.328 -0.095 0.000 1.082 53 H CA 2.043 58.056 56.048 -0.058 0.000 1.308 53 H CB -0.257 29.476 29.762 -0.047 0.000 1.375 53 H HN 0.302 nan 8.280 nan 0.000 0.495 54 L N 0.799 121.891 121.223 -0.218 0.000 2.275 54 L HA -0.064 4.277 4.340 0.002 0.000 0.215 54 L C 2.276 179.028 176.870 -0.197 0.000 1.119 54 L CA 1.369 56.036 54.840 -0.288 0.000 0.790 54 L CB -0.562 41.341 42.059 -0.260 0.000 0.919 54 L HN 0.406 nan 8.230 nan 0.000 0.443 55 E N -0.388 119.732 120.200 -0.132 0.000 2.031 55 E HA -0.161 4.190 4.350 0.002 0.000 0.193 55 E C 2.292 178.831 176.600 -0.102 0.000 0.994 55 E CA 1.099 57.443 56.400 -0.094 0.000 0.800 55 E CB -0.468 29.197 29.700 -0.057 0.000 0.752 55 E HN 0.542 nan 8.360 nan 0.000 0.447 56 G N 1.207 109.941 108.800 -0.109 0.000 2.432 56 G HA2 -0.211 3.750 3.960 0.002 0.000 0.219 56 G HA3 -0.211 3.750 3.960 0.002 0.000 0.219 56 G C 1.588 176.411 174.900 -0.128 0.000 1.135 56 G CA 0.420 45.462 45.100 -0.097 0.000 0.767 56 G HN 0.048 nan 8.290 nan 0.000 0.550 57 L N -0.219 120.887 121.223 -0.196 0.000 1.994 57 L HA 0.002 4.343 4.340 0.002 0.000 0.208 57 L C 2.822 179.594 176.870 -0.163 0.000 1.071 57 L CA 0.814 55.534 54.840 -0.200 0.000 0.745 57 L CB -0.446 41.450 42.059 -0.272 0.000 0.892 57 L HN 0.165 nan 8.230 nan 0.000 0.431 58 L N -0.601 120.529 121.223 -0.156 0.000 2.313 58 L HA -0.014 4.327 4.340 0.002 0.000 0.214 58 L C 2.504 179.314 176.870 -0.102 0.000 1.119 58 L CA 0.806 55.566 54.840 -0.134 0.000 0.809 58 L CB -0.829 41.158 42.059 -0.119 0.000 0.933 58 L HN 0.296 nan 8.230 nan 0.000 0.449 59 G N -0.622 108.123 108.800 -0.091 0.000 2.511 59 G HA2 -0.154 3.807 3.960 0.002 0.000 0.217 59 G HA3 -0.154 3.807 3.960 0.002 0.000 0.217 59 G C 0.647 175.510 174.900 -0.062 0.000 1.133 59 G CA -0.278 44.782 45.100 -0.067 0.000 0.792 59 G HN 0.340 nan 8.290 nan 0.000 0.539 60 E N 2.085 122.241 120.200 -0.074 0.000 2.417 60 E HA 0.125 4.476 4.350 0.002 0.000 0.261 60 E C -2.049 174.514 176.600 -0.061 0.000 1.000 60 E CA -1.725 54.637 56.400 -0.064 0.000 0.919 60 E CB 0.755 30.411 29.700 -0.073 0.000 0.955 60 E HN 0.099 nan 8.360 nan 0.000 0.455 61 P HA 0.062 nan 4.420 nan 0.000 0.271 61 P C 0.546 177.824 177.300 -0.038 0.000 1.226 61 P CA 0.643 63.720 63.100 -0.038 0.000 0.765 61 P CB 1.131 32.813 31.700 -0.030 0.000 0.835 62 G N 3.231 112.013 108.800 -0.030 0.000 2.268 62 G HA2 -0.273 3.688 3.960 0.002 0.000 0.240 62 G HA3 -0.273 3.688 3.960 0.002 0.000 0.240 62 G C 0.430 175.306 174.900 -0.039 0.000 1.010 62 G CA -0.039 45.053 45.100 -0.012 0.000 0.618 62 G HN 0.744 nan 8.290 nan 0.000 0.516 63 R N 0.655 121.102 120.500 -0.088 0.000 2.267 63 R HA 0.515 4.856 4.340 0.002 0.000 0.319 63 R C -0.555 175.600 176.300 -0.242 0.000 1.067 63 R CA -0.227 55.779 56.100 -0.157 0.000 0.936 63 R CB 0.757 30.976 30.300 -0.135 0.000 1.006 63 R HN 0.093 nan 8.270 nan 0.000 0.452 64 V N 6.183 125.854 119.914 -0.406 0.000 2.313 64 V HA 0.209 4.330 4.120 0.002 0.000 0.278 64 V C -0.087 175.401 176.094 -1.009 0.000 1.017 64 V CA -0.957 60.964 62.300 -0.632 0.000 0.823 64 V CB 1.057 32.483 31.823 -0.662 0.000 1.010 64 V HN 0.811 nan 8.190 nan 0.000 0.443 65 N N 3.443 121.711 118.700 -0.719 0.000 2.408 65 N HA 0.442 5.183 4.740 0.002 0.000 0.260 65 N C -0.720 174.346 175.510 -0.740 0.000 1.242 65 N CA -0.197 52.506 53.050 -0.578 0.000 0.959 65 N CB 1.418 39.730 38.487 -0.291 0.000 1.201 65 N HN 0.528 nan 8.380 nan 0.000 0.511 66 W N -1.342 119.908 121.300 -0.084 0.000 3.003 66 W HA 0.552 5.212 4.660 0.002 0.000 0.362 66 W C -1.136 175.328 176.519 -0.092 0.000 1.213 66 W CA -0.729 56.566 57.345 -0.084 0.000 1.157 66 W CB 1.133 30.521 29.460 -0.120 0.000 1.493 66 W HN 0.381 nan 8.180 nan 0.000 0.589 67 A N 1.712 124.646 122.820 0.190 0.000 2.332 67 A HA 0.663 4.984 4.320 0.002 0.000 0.300 67 A C -0.801 176.846 177.584 0.105 0.000 1.153 67 A CA -0.634 51.452 52.037 0.081 0.000 0.764 67 A CB 0.386 19.351 19.000 -0.058 0.000 1.174 67 A HN 0.460 nan 8.150 nan 0.000 0.467 68 I N 4.122 124.727 120.570 0.058 0.000 2.352 68 I HA 0.047 4.217 4.170 0.002 0.000 0.303 68 I C -0.442 175.693 176.117 0.030 0.000 1.194 68 I CA 0.280 61.588 61.300 0.013 0.000 1.518 68 I CB -0.270 37.709 38.000 -0.034 0.000 1.489 68 I HN 0.481 nan 8.210 nan 0.000 0.702 69 L N 5.577 126.841 121.223 0.069 0.000 2.315 69 L HA 0.164 4.505 4.340 0.002 0.000 0.283 69 L C -0.004 176.904 176.870 0.064 0.000 1.089 69 L CA -0.225 54.669 54.840 0.090 0.000 0.833 69 L CB 0.223 42.356 42.059 0.123 0.000 1.170 69 L HN 0.423 nan 8.230 nan 0.000 0.442 70 F N 4.011 123.902 119.950 -0.097 0.000 2.515 70 F HA 0.442 4.970 4.527 0.002 0.000 0.353 70 F C 1.123 176.918 175.800 -0.007 0.000 1.213 70 F CA 0.454 58.406 58.000 -0.081 0.000 1.194 70 F CB -0.128 38.744 39.000 -0.214 0.000 1.488 70 F HN 0.731 nan 8.300 nan 0.000 0.619 71 G N 4.558 113.413 108.800 0.093 0.000 5.155 71 G HA2 -0.383 3.578 3.960 0.002 0.000 0.239 71 G HA3 -0.383 3.578 3.960 0.002 0.000 0.239 71 G C 1.172 176.143 174.900 0.118 0.000 1.409 71 G CA 0.644 45.820 45.100 0.127 0.000 0.927 71 G HN 0.523 nan 8.290 nan 0.000 0.710 72 K N 1.071 121.559 120.400 0.147 0.000 2.562 72 K HA 0.258 4.579 4.320 0.002 0.000 0.218 72 K C 0.666 177.331 176.600 0.108 0.000 1.374 72 K CA 0.654 57.006 56.287 0.109 0.000 0.996 72 K CB 1.210 33.769 32.500 0.097 0.000 1.127 72 K HN 0.763 nan 8.250 nan 0.000 0.603 73 E N 0.404 120.682 120.200 0.130 0.000 2.334 73 E HA 0.440 4.791 4.350 0.002 0.000 0.256 73 E C -0.911 175.744 176.600 0.093 0.000 0.958 73 E CA -1.006 55.464 56.400 0.116 0.000 0.821 73 E CB 1.847 31.632 29.700 0.142 0.000 1.269 73 E HN -0.178 nan 8.360 nan 0.000 0.413 74 V N -0.383 119.594 119.914 0.105 0.000 2.644 74 V HA 0.561 4.682 4.120 0.002 0.000 0.295 74 V C 0.026 176.044 176.094 -0.126 0.000 1.053 74 V CA 0.376 62.745 62.300 0.114 0.000 0.987 74 V CB 1.132 33.139 31.823 0.307 0.000 1.006 74 V HN 0.877 nan 8.190 nan 0.000 0.472 75 A N 3.764 126.437 122.820 -0.246 0.000 2.427 75 A HA 0.830 5.150 4.320 0.002 0.000 0.225 75 A C 0.819 178.211 177.584 -0.321 0.000 1.257 75 A CA 0.802 52.449 52.037 -0.650 0.000 0.985 75 A CB 0.244 18.822 19.000 -0.703 0.000 1.136 75 A HN 1.812 nan 8.150 nan 0.000 0.538 76 G N -0.265 108.330 108.800 -0.342 0.000 2.513 76 G HA2 0.500 4.461 3.960 0.002 0.000 0.182 76 G HA3 0.500 4.461 3.960 0.002 0.000 0.182 76 G C -1.487 173.295 174.900 -0.197 0.000 1.190 76 G CA 0.072 44.834 45.100 -0.565 0.000 0.987 76 G HN 1.143 nan 8.290 nan 0.000 0.479 77 R N -1.112 119.328 120.500 -0.099 0.000 2.690 77 R HA 0.852 5.193 4.340 0.002 0.000 0.269 77 R C -1.499 174.826 176.300 0.040 0.000 1.037 77 R CA -0.617 55.504 56.100 0.034 0.000 0.877 77 R CB 0.910 31.290 30.300 0.132 0.000 1.255 77 R HN 1.443 nan 8.270 nan 0.000 0.467 78 I N 0.745 121.371 120.570 0.094 0.000 2.775 78 I HA 0.767 4.938 4.170 0.002 0.000 0.295 78 I C -1.495 174.756 176.117 0.223 0.000 1.287 78 I CA -0.138 61.226 61.300 0.107 0.000 1.029 78 I CB 2.333 40.361 38.000 0.047 0.000 1.282 78 I HN 1.122 nan 8.210 nan 0.000 0.426 79 S N 5.033 120.817 115.700 0.139 0.000 2.643 79 S HA 0.715 5.186 4.470 0.002 0.000 0.270 79 S C -1.430 173.173 174.600 0.006 0.000 1.166 79 S CA -0.788 57.432 58.200 0.034 0.000 0.815 79 S CB 1.743 64.830 63.200 -0.188 0.000 1.139 79 S HN 0.421 nan 8.310 nan 0.000 0.472 80 V N 1.271 121.095 119.914 -0.151 0.000 2.532 80 V HA 0.578 4.699 4.120 0.002 0.000 0.295 80 V C -0.473 175.545 176.094 -0.126 0.000 1.041 80 V CA -0.638 61.576 62.300 -0.143 0.000 0.926 80 V CB 1.130 32.742 31.823 -0.353 0.000 0.992 80 V HN 0.794 nan 8.190 nan 0.000 0.457 81 I N 2.732 123.268 120.570 -0.055 0.000 2.465 81 I HA 0.600 4.771 4.170 0.002 0.000 0.291 81 I C 0.603 176.703 176.117 -0.027 0.000 1.014 81 I CA -0.915 60.360 61.300 -0.041 0.000 1.093 81 I CB 1.745 39.737 38.000 -0.013 0.000 1.267 81 I HN 0.845 nan 8.210 nan 0.000 0.431 82 A N 5.248 128.049 122.820 -0.031 0.000 2.519 82 A HA -0.125 4.196 4.320 0.002 0.000 0.297 82 A C -2.438 175.123 177.584 -0.038 0.000 1.472 82 A CA -0.521 51.498 52.037 -0.031 0.000 0.739 82 A CB -2.008 16.978 19.000 -0.024 0.000 1.096 82 A HN 0.488 nan 8.150 nan 0.000 0.414 83 P HA 0.256 nan 4.420 nan 0.000 0.260 83 P C -0.056 177.103 177.300 -0.236 0.000 1.207 83 P CA 0.765 63.836 63.100 -0.048 0.000 0.780 83 P CB 0.323 32.110 31.700 0.146 0.000 0.789 84 E N 5.593 125.600 120.200 -0.320 0.000 2.751 84 E HA 0.141 4.492 4.350 0.002 0.000 0.219 84 E C -1.818 174.442 176.600 -0.566 0.000 1.060 84 E CA -1.669 54.526 56.400 -0.342 0.000 0.893 84 E CB 0.743 30.370 29.700 -0.122 0.000 1.300 84 E HN 0.350 nan 8.360 nan 0.000 0.433 85 P HA -0.226 nan 4.420 nan 0.000 0.219 85 P C 1.257 178.309 177.300 -0.414 0.000 1.146 85 P CA 0.963 63.417 63.100 -1.077 0.000 0.808 85 P CB 0.317 31.240 31.700 -1.295 0.000 0.779 86 E N -0.763 119.191 120.200 -0.411 0.000 2.097 86 E HA -0.241 4.110 4.350 0.002 0.000 0.196 86 E C 0.928 177.290 176.600 -0.397 0.000 1.000 86 E CA 1.144 57.294 56.400 -0.416 0.000 0.804 86 E CB -0.145 29.205 29.700 -0.583 0.000 0.740 86 E HN 0.394 nan 8.360 nan 0.000 0.454 87 H N -1.307 117.718 119.070 -0.075 0.000 2.594 87 H HA 0.359 4.916 4.556 0.002 0.000 0.279 87 H C 0.196 175.544 175.328 0.034 0.000 1.042 87 H CA 0.513 56.551 56.048 -0.018 0.000 1.177 87 H CB 0.920 30.666 29.762 -0.026 0.000 1.524 87 H HN 0.237 nan 8.280 nan 0.000 0.537 88 A N 1.974 124.870 122.820 0.127 0.000 2.416 88 A HA -0.236 4.085 4.320 0.002 0.000 0.293 88 A C 0.441 178.209 177.584 0.306 0.000 1.452 88 A CA 1.332 53.560 52.037 0.318 0.000 0.738 88 A CB -2.026 17.140 19.000 0.277 0.000 1.123 88 A HN 0.697 nan 8.150 nan 0.000 0.389 89 K N -0.989 119.544 120.400 0.221 0.000 2.548 89 K HA 0.915 5.235 4.320 0.002 0.000 0.282 89 K C -0.712 175.974 176.600 0.144 0.000 1.006 89 K CA -0.653 55.740 56.287 0.176 0.000 0.892 89 K CB 1.429 33.984 32.500 0.092 0.000 1.499 89 K HN 1.344 nan 8.250 nan 0.000 0.433 90 L N -3.066 118.213 121.223 0.093 0.000 2.940 90 L HA 0.586 4.927 4.340 0.002 0.000 0.270 90 L C -1.392 175.458 176.870 -0.033 0.000 1.030 90 L CA -0.695 54.191 54.840 0.077 0.000 0.928 90 L CB 1.430 43.649 42.059 0.267 0.000 1.506 90 L HN 0.926 nan 8.230 nan 0.000 0.405 91 E N 0.378 120.561 120.200 -0.028 0.000 2.299 91 E HA 0.857 5.208 4.350 0.002 0.000 0.265 91 E C -1.791 174.814 176.600 0.008 0.000 0.911 91 E CA -0.910 55.455 56.400 -0.058 0.000 0.789 91 E CB 2.082 31.770 29.700 -0.021 0.000 1.246 91 E HN 0.733 nan 8.360 nan 0.000 0.427 92 L N 2.150 123.439 121.223 0.109 0.000 2.439 92 L HA 0.557 4.898 4.340 0.002 0.000 0.270 92 L C -0.257 176.764 176.870 0.251 0.000 0.972 92 L CA -0.899 54.074 54.840 0.222 0.000 0.836 92 L CB 2.155 44.451 42.059 0.396 0.000 1.255 92 L HN 0.651 nan 8.230 nan 0.000 0.404 93 G N 1.359 110.240 108.800 0.134 0.000 2.533 93 G HA2 0.596 4.557 3.960 0.002 0.000 0.310 93 G HA3 0.596 4.557 3.960 0.002 0.000 0.310 93 G C -0.504 174.437 174.900 0.068 0.000 1.266 93 G CA -0.150 45.013 45.100 0.105 0.000 0.967 93 G HN 0.400 nan 8.290 nan 0.000 0.493 94 T N 3.110 117.686 114.554 0.037 0.000 2.925 94 T HA 0.731 5.082 4.350 0.002 0.000 0.285 94 T C -0.265 174.435 174.700 -0.000 0.000 1.021 94 T CA -0.541 61.560 62.100 0.002 0.000 1.042 94 T CB 1.742 70.579 68.868 -0.051 0.000 1.037 94 T HN 0.505 nan 8.240 nan 0.000 0.481 95 M N 3.482 123.076 119.600 -0.010 0.000 2.274 95 M HA 0.464 4.945 4.480 0.002 0.000 0.272 95 M C -2.603 173.641 176.300 -0.093 0.000 1.053 95 M CA -0.692 54.603 55.300 -0.009 0.000 0.978 95 M CB 1.169 33.802 32.600 0.054 0.000 1.836 95 M HN 0.460 nan 8.290 nan 0.000 0.484 96 L N 3.979 125.183 121.223 -0.031 0.000 2.309 96 L HA 0.708 5.049 4.340 0.002 0.000 0.261 96 L C -0.754 176.204 176.870 0.147 0.000 1.021 96 L CA -0.288 54.522 54.840 -0.050 0.000 0.823 96 L CB 1.487 43.628 42.059 0.136 0.000 1.366 96 L HN 0.488 nan 8.230 nan 0.000 0.423 97 F N 0.412 120.559 119.950 0.327 0.000 2.429 97 F HA 0.266 4.794 4.527 0.001 0.000 0.348 97 F C 1.628 177.338 175.800 -0.150 0.000 1.109 97 F CA -0.425 57.653 58.000 0.129 0.000 1.232 97 F CB 0.514 39.534 39.000 0.033 0.000 1.157 97 F HN 0.537 nan 8.300 nan 0.000 0.564 98 K N 2.627 122.709 120.400 -0.529 0.000 2.059 98 K HA -0.176 4.144 4.320 0.002 0.000 0.212 98 K C -0.925 175.207 176.600 -0.780 0.000 1.050 98 K CA 1.711 57.090 56.287 -1.513 0.000 0.927 98 K CB -0.993 30.790 32.500 -1.196 0.000 0.714 98 K HN 0.380 nan 8.250 nan 0.000 0.447 99 P HA -0.110 nan 4.420 nan 0.000 0.234 99 P C -0.065 176.792 177.300 -0.738 0.000 1.162 99 P CA 1.020 63.723 63.100 -0.662 0.000 0.759 99 P CB 0.055 31.261 31.700 -0.824 0.000 0.813 100 F N -4.712 115.195 119.950 -0.071 0.000 2.746 100 F HA 0.257 4.785 4.527 0.002 0.000 0.320 100 F C 0.587 176.514 175.800 0.212 0.000 1.097 100 F CA -0.980 57.033 58.000 0.022 0.000 1.195 100 F CB -0.428 38.602 39.000 0.050 0.000 1.056 100 F HN -0.192 nan 8.300 nan 0.000 0.562 101 W N 1.401 122.751 121.300 0.084 0.000 2.223 101 W HA 0.438 5.099 4.660 0.001 0.000 0.334 101 W C 1.369 177.908 176.519 0.032 0.000 1.334 101 W CA 0.509 57.885 57.345 0.051 0.000 1.246 101 W CB -0.129 29.343 29.460 0.020 0.000 1.184 101 W HN 0.341 nan 8.180 nan 0.000 0.563 102 G N 1.468 110.392 108.800 0.207 0.000 2.194 102 G HA2 -0.243 3.718 3.960 0.002 0.000 0.236 102 G HA3 -0.243 3.718 3.960 0.002 0.000 0.236 102 G C 0.262 175.219 174.900 0.095 0.000 0.987 102 G CA 0.025 45.192 45.100 0.111 0.000 0.635 102 G HN 0.439 nan 8.290 nan 0.000 0.520 103 S N 1.301 117.095 115.700 0.156 0.000 2.586 103 S HA 0.507 4.978 4.470 0.002 0.000 0.274 103 S C -1.018 173.646 174.600 0.107 0.000 1.281 103 S CA -0.638 57.679 58.200 0.195 0.000 1.035 103 S CB 1.784 65.217 63.200 0.389 0.000 0.962 103 S HN 0.078 nan 8.310 nan 0.000 0.512 104 P HA -0.066 nan 4.420 nan 0.000 0.229 104 P C 1.087 178.341 177.300 -0.076 0.000 1.150 104 P CA 0.655 63.668 63.100 -0.144 0.000 0.765 104 P CB -0.019 31.416 31.700 -0.442 0.000 0.783 105 A N 0.380 123.216 122.820 0.028 0.000 1.873 105 A HA -0.318 4.003 4.320 0.002 0.000 0.218 105 A C 2.307 179.892 177.584 0.002 0.000 1.193 105 A CA 2.445 54.500 52.037 0.030 0.000 0.629 105 A CB -1.682 17.422 19.000 0.174 0.000 0.826 105 A HN 0.227 nan 8.150 nan 0.000 0.447 106 N N -0.444 118.258 118.700 0.004 0.000 2.039 106 N HA -0.175 4.566 4.740 0.002 0.000 0.193 106 N C 1.672 177.148 175.510 -0.057 0.000 1.044 106 N CA 2.204 55.230 53.050 -0.042 0.000 0.847 106 N CB -0.290 38.155 38.487 -0.070 0.000 1.030 106 N HN 0.532 nan 8.380 nan 0.000 0.422 107 K N 0.062 120.423 120.400 -0.064 0.000 2.044 107 K HA -0.204 4.117 4.320 0.002 0.000 0.210 107 K C 2.014 178.612 176.600 -0.003 0.000 1.049 107 K CA 1.577 57.825 56.287 -0.064 0.000 0.927 107 K CB -0.226 32.211 32.500 -0.105 0.000 0.713 107 K HN 0.432 nan 8.250 nan 0.000 0.443 108 E N 0.629 120.832 120.200 0.005 0.000 2.152 108 E HA -0.125 4.226 4.350 0.002 0.000 0.192 108 E C 1.930 178.591 176.600 0.102 0.000 0.983 108 E CA 0.679 57.142 56.400 0.105 0.000 0.818 108 E CB 0.022 29.793 29.700 0.117 0.000 0.758 108 E HN 0.318 nan 8.360 nan 0.000 0.467 109 A N 1.475 124.301 122.820 0.010 0.000 1.940 109 A HA -0.226 4.095 4.320 0.002 0.000 0.219 109 A C 1.996 179.538 177.584 -0.069 0.000 1.176 109 A CA 1.729 53.731 52.037 -0.058 0.000 0.631 109 A CB -0.290 18.670 19.000 -0.067 0.000 0.814 109 A HN 0.160 nan 8.150 nan 0.000 0.446 110 K N -2.060 118.338 120.400 -0.004 0.000 2.116 110 K HA -0.055 4.266 4.320 0.002 0.000 0.203 110 K C 1.947 178.617 176.600 0.117 0.000 1.052 110 K CA 1.201 57.502 56.287 0.023 0.000 0.952 110 K CB -0.326 32.175 32.500 0.002 0.000 0.729 110 K HN 0.529 nan 8.250 nan 0.000 0.446 111 Y N 2.209 122.559 120.300 0.084 0.000 2.256 111 Y HA -0.183 4.368 4.550 0.001 0.000 0.288 111 Y C 1.585 177.603 175.900 0.196 0.000 1.155 111 Y CA 1.226 59.459 58.100 0.222 0.000 1.203 111 Y CB -0.226 38.355 38.460 0.202 0.000 0.980 111 Y HN -0.054 nan 8.280 nan 0.000 0.530 112 L N -0.998 120.214 121.223 -0.018 0.000 2.156 112 L HA -0.180 4.161 4.340 0.002 0.000 0.208 112 L C 2.163 178.981 176.870 -0.087 0.000 1.095 112 L CA 0.902 55.685 54.840 -0.095 0.000 0.770 112 L CB -0.394 41.585 42.059 -0.134 0.000 0.914 112 L HN 0.260 nan 8.230 nan 0.000 0.439 113 L N -1.074 120.054 121.223 -0.158 0.000 2.221 113 L HA -0.041 4.300 4.340 0.002 0.000 0.202 113 L C 2.351 179.153 176.870 -0.114 0.000 1.074 113 L CA 0.405 55.181 54.840 -0.107 0.000 0.795 113 L CB -0.271 41.691 42.059 -0.160 0.000 0.960 113 L HN 0.168 nan 8.230 nan 0.000 0.458 114 L N 0.036 121.157 121.223 -0.170 0.000 2.187 114 L HA -0.210 4.131 4.340 0.002 0.000 0.213 114 L C 2.756 179.250 176.870 -0.627 0.000 1.100 114 L CA 1.246 55.812 54.840 -0.456 0.000 0.765 114 L CB -0.492 41.337 42.059 -0.383 0.000 0.904 114 L HN 0.300 nan 8.230 nan 0.000 0.437 115 R N -0.676 119.728 120.500 -0.159 0.000 2.100 115 R HA -0.162 4.179 4.340 0.002 0.000 0.220 115 R C 2.331 178.662 176.300 0.051 0.000 1.091 115 R CA 0.954 57.142 56.100 0.147 0.000 0.986 115 R CB -0.106 30.240 30.300 0.076 0.000 0.888 115 R HN 0.303 nan 8.270 nan 0.000 0.444 116 H N -0.054 118.969 119.070 -0.079 0.000 2.546 116 H HA 0.181 4.737 4.556 0.001 0.000 0.277 116 H C 1.175 176.399 175.328 -0.174 0.000 1.004 116 H CA 1.086 57.097 56.048 -0.060 0.000 1.231 116 H CB 0.307 30.117 29.762 0.081 0.000 1.382 116 H HN 0.358 nan 8.280 nan 0.000 0.580 117 A N -0.376 122.217 122.820 -0.377 0.000 1.922 117 A HA 0.082 4.403 4.320 0.002 0.000 0.216 117 A C 1.786 179.025 177.584 -0.574 0.000 1.370 117 A CA 0.580 52.250 52.037 -0.612 0.000 0.627 117 A CB -0.882 17.665 19.000 -0.756 0.000 1.060 117 A HN 0.297 nan 8.150 nan 0.000 0.487 118 F N 0.928 120.660 119.950 -0.364 0.000 2.134 118 F HA -0.092 4.435 4.527 0.001 0.000 0.299 118 F C 2.472 178.212 175.800 -0.101 0.000 1.097 118 F CA 1.732 59.580 58.000 -0.253 0.000 1.264 118 F CB -0.615 38.148 39.000 -0.396 0.000 1.001 118 F HN 0.320 nan 8.300 nan 0.000 0.479 119 E N -0.116 120.170 120.200 0.144 0.000 2.021 119 E HA -0.084 4.267 4.350 0.002 0.000 0.189 119 E C 2.363 178.952 176.600 -0.019 0.000 0.980 119 E CA 1.234 57.716 56.400 0.136 0.000 0.803 119 E CB -0.359 29.477 29.700 0.227 0.000 0.766 119 E HN 0.132 nan 8.360 nan 0.000 0.449 120 V N 1.617 121.458 119.914 -0.122 0.000 2.231 120 V HA -0.184 3.936 4.120 0.002 0.000 0.240 120 V C 2.232 178.104 176.094 -0.371 0.000 1.039 120 V CA 1.364 63.529 62.300 -0.225 0.000 0.998 120 V CB -0.451 31.201 31.823 -0.285 0.000 0.639 120 V HN 0.227 nan 8.190 nan 0.000 0.451 121 L N 0.041 120.889 121.223 -0.625 0.000 2.622 121 L HA 0.094 4.435 4.340 0.002 0.000 0.233 121 L C 0.889 177.424 176.870 -0.557 0.000 1.156 121 L CA 0.156 54.505 54.840 -0.818 0.000 0.866 121 L CB -0.355 40.863 42.059 -1.401 0.000 0.980 121 L HN 0.353 nan 8.230 nan 0.000 0.448 122 R N -0.775 119.541 120.500 -0.307 0.000 3.516 122 R HA -0.167 4.174 4.340 0.002 0.000 0.271 122 R C 0.520 176.780 176.300 -0.066 0.000 1.098 122 R CA 0.743 56.776 56.100 -0.111 0.000 0.732 122 R CB -2.494 27.767 30.300 -0.065 0.000 1.152 122 R HN 0.378 nan 8.270 nan 0.000 0.455 123 A N 0.513 123.222 122.820 -0.185 0.000 2.475 123 A HA 0.166 4.487 4.320 0.002 0.000 0.239 123 A C 1.297 178.999 177.584 0.196 0.000 1.087 123 A CA 0.902 52.890 52.037 -0.080 0.000 0.779 123 A CB 0.288 19.051 19.000 -0.395 0.000 1.036 123 A HN 0.351 nan 8.150 nan 0.000 0.506 124 E N -0.857 119.483 120.200 0.233 0.000 2.500 124 E HA 0.157 4.508 4.350 0.002 0.000 0.217 124 E C 0.420 177.200 176.600 0.300 0.000 0.848 124 E CA 0.292 56.860 56.400 0.279 0.000 1.217 124 E CB 0.357 30.167 29.700 0.184 0.000 1.217 124 E HN 0.611 nan 8.360 nan 0.000 0.573 125 R N -0.040 120.594 120.500 0.224 0.000 2.604 125 R HA 0.580 4.921 4.340 0.002 0.000 0.281 125 R C -1.808 174.509 176.300 0.029 0.000 1.020 125 R CA -0.595 55.595 56.100 0.150 0.000 0.899 125 R CB 1.912 32.263 30.300 0.086 0.000 1.205 125 R HN -0.062 nan 8.270 nan 0.000 0.450 126 V N 5.560 125.456 119.914 -0.030 0.000 2.516 126 V HA 0.160 4.281 4.120 0.002 0.000 0.271 126 V C -0.343 175.430 176.094 -0.535 0.000 0.992 126 V CA -0.773 61.364 62.300 -0.272 0.000 0.857 126 V CB 1.206 32.840 31.823 -0.315 0.000 1.047 126 V HN 0.810 nan 8.190 nan 0.000 0.455 127 Q N 2.859 122.389 119.800 -0.451 0.000 2.256 127 Q HA 0.752 5.093 4.340 0.002 0.000 0.232 127 Q C -1.549 174.065 176.000 -0.642 0.000 0.965 127 Q CA -0.470 55.083 55.803 -0.417 0.000 0.908 127 Q CB 1.593 30.247 28.738 -0.140 0.000 1.209 127 Q HN 0.428 nan 8.270 nan 0.000 0.489 128 F N 0.298 120.329 119.950 0.135 0.000 2.716 128 F HA 0.390 4.918 4.527 0.001 0.000 0.354 128 F C -0.679 175.221 175.800 0.166 0.000 1.168 128 F CA -0.874 57.207 58.000 0.135 0.000 1.045 128 F CB 1.758 40.837 39.000 0.131 0.000 1.311 128 F HN 0.390 nan 8.300 nan 0.000 0.477 129 K N 3.600 124.150 120.400 0.250 0.000 2.248 129 K HA 0.690 5.011 4.320 0.002 0.000 0.281 129 K C -0.475 176.225 176.600 0.167 0.000 1.054 129 K CA -0.656 55.729 56.287 0.164 0.000 0.903 129 K CB 1.818 34.374 32.500 0.092 0.000 1.077 129 K HN 0.449 nan 8.250 nan 0.000 0.474 130 V N -1.208 118.798 119.914 0.154 0.000 3.001 130 V HA 0.360 4.481 4.120 0.002 0.000 0.314 130 V C -0.283 175.851 176.094 0.067 0.000 1.099 130 V CA -1.217 61.156 62.300 0.122 0.000 0.989 130 V CB 1.969 33.874 31.823 0.137 0.000 1.040 130 V HN 0.672 nan 8.190 nan 0.000 0.434 131 D N 1.437 121.870 120.400 0.055 0.000 2.425 131 D HA 0.035 4.676 4.640 0.002 0.000 0.247 131 D C 0.904 177.154 176.300 -0.082 0.000 1.147 131 D CA -0.037 53.979 54.000 0.027 0.000 0.879 131 D CB 1.660 42.534 40.800 0.124 0.000 1.179 131 D HN 0.725 nan 8.370 nan 0.000 0.456 132 L N 5.614 126.807 121.223 -0.050 0.000 2.127 132 L HA -0.172 4.169 4.340 0.002 0.000 0.211 132 L C 2.219 179.001 176.870 -0.147 0.000 1.089 132 L CA 1.685 56.481 54.840 -0.074 0.000 0.757 132 L CB -0.195 41.843 42.059 -0.034 0.000 0.899 132 L HN 0.431 nan 8.230 nan 0.000 0.434 133 R N -0.611 119.767 120.500 -0.202 0.000 2.148 133 R HA -0.041 4.300 4.340 0.002 0.000 0.223 133 R C 0.696 176.505 176.300 -0.818 0.000 1.088 133 R CA 0.384 56.293 56.100 -0.318 0.000 0.985 133 R CB -0.547 29.722 30.300 -0.051 0.000 0.880 133 R HN 0.352 nan 8.270 nan 0.000 0.451 134 N N 2.035 120.073 118.700 -1.105 0.000 2.402 134 N HA -0.051 4.690 4.740 0.002 0.000 0.259 134 N C -0.080 175.177 175.510 -0.421 0.000 1.167 134 N CA 0.384 52.772 53.050 -1.104 0.000 0.949 134 N CB 0.867 38.937 38.487 -0.694 0.000 1.212 134 N HN 0.257 nan 8.380 nan 0.000 0.493 135 E N 2.580 122.601 120.200 -0.299 0.000 2.340 135 E HA -0.030 4.320 4.350 0.002 0.000 0.194 135 E C 1.544 178.079 176.600 -0.108 0.000 0.996 135 E CA 0.087 56.402 56.400 -0.142 0.000 0.869 135 E CB 0.467 30.112 29.700 -0.091 0.000 0.835 135 E HN 0.545 nan 8.360 nan 0.000 0.493 136 R N 0.942 121.372 120.500 -0.116 0.000 2.081 136 R HA -0.092 4.249 4.340 0.002 0.000 0.235 136 R C 2.095 178.299 176.300 -0.159 0.000 1.131 136 R CA 1.594 57.620 56.100 -0.125 0.000 0.960 136 R CB 0.030 30.243 30.300 -0.145 0.000 0.856 136 R HN -0.011 nan 8.270 nan 0.000 0.436 137 S N 0.690 116.298 115.700 -0.153 0.000 2.383 137 S HA -0.129 4.342 4.470 0.002 0.000 0.227 137 S C 1.796 176.310 174.600 -0.142 0.000 1.026 137 S CA 1.066 59.175 58.200 -0.151 0.000 0.981 137 S CB -0.098 63.044 63.200 -0.097 0.000 0.818 137 S HN 0.432 nan 8.310 nan 0.000 0.472 138 Q N 1.025 120.778 119.800 -0.079 0.000 1.993 138 Q HA -0.040 4.301 4.340 0.002 0.000 0.202 138 Q C 2.138 178.061 176.000 -0.129 0.000 0.984 138 Q CA 1.160 56.940 55.803 -0.038 0.000 0.837 138 Q CB -0.237 28.550 28.738 0.082 0.000 0.902 138 Q HN 0.423 nan 8.270 nan 0.000 0.423 139 R N -0.009 120.435 120.500 -0.093 0.000 2.328 139 R HA 0.007 4.347 4.340 0.002 0.000 0.207 139 R C 1.748 177.971 176.300 -0.127 0.000 1.056 139 R CA 0.636 56.681 56.100 -0.092 0.000 1.016 139 R CB -0.024 30.238 30.300 -0.064 0.000 0.872 139 R HN 0.198 nan 8.270 nan 0.000 0.471 140 A N 0.432 123.152 122.820 -0.167 0.000 1.997 140 A HA 0.087 4.408 4.320 0.002 0.000 0.212 140 A C 1.904 179.354 177.584 -0.225 0.000 1.178 140 A CA 0.327 52.252 52.037 -0.186 0.000 0.698 140 A CB 0.096 18.971 19.000 -0.208 0.000 0.842 140 A HN 0.148 nan 8.150 nan 0.000 0.458 141 L N -0.627 120.416 121.223 -0.301 0.000 2.307 141 L HA -0.008 4.333 4.340 0.002 0.000 0.211 141 L C 2.264 178.946 176.870 -0.313 0.000 1.099 141 L CA 0.453 55.063 54.840 -0.384 0.000 0.816 141 L CB -0.318 41.364 42.059 -0.628 0.000 0.952 141 L HN 0.265 nan 8.230 nan 0.000 0.455 142 E N 0.902 120.939 120.200 -0.273 0.000 2.077 142 E HA -0.181 4.170 4.350 0.002 0.000 0.193 142 E C 2.259 178.801 176.600 -0.096 0.000 0.989 142 E CA 1.474 57.782 56.400 -0.154 0.000 0.800 142 E CB -0.133 29.510 29.700 -0.094 0.000 0.746 142 E HN 0.427 nan 8.360 nan 0.000 0.452 143 A N 0.840 123.599 122.820 -0.101 0.000 2.119 143 A HA -0.064 4.257 4.320 0.002 0.000 0.217 143 A C 2.131 179.673 177.584 -0.070 0.000 1.153 143 A CA 0.591 52.583 52.037 -0.075 0.000 0.692 143 A CB -0.287 18.665 19.000 -0.079 0.000 0.799 143 A HN 0.190 nan 8.150 nan 0.000 0.458 144 L N -1.295 119.874 121.223 -0.090 0.000 2.007 144 L HA 0.281 4.622 4.340 0.002 0.000 0.205 144 L C 1.715 178.590 176.870 0.009 0.000 1.073 144 L CA 2.744 57.548 54.840 -0.059 0.000 0.744 144 L CB -0.306 41.682 42.059 -0.119 0.000 0.898 144 L HN 0.495 nan 8.230 nan 0.000 0.435 145 G N -2.455 106.352 108.800 0.011 0.000 3.658 145 G HA2 0.067 4.028 3.960 0.002 0.000 0.220 145 G HA3 0.067 4.028 3.960 0.002 0.000 0.220 145 G C 0.336 175.296 174.900 0.100 0.000 0.917 145 G CA -0.057 45.084 45.100 0.069 0.000 0.865 145 G HN 0.668 nan 8.290 nan 0.000 0.652 146 A N 0.725 123.594 122.820 0.081 0.000 2.511 146 A HA 0.595 4.916 4.320 0.002 0.000 0.242 146 A C 0.514 178.189 177.584 0.152 0.000 1.069 146 A CA 0.360 52.490 52.037 0.156 0.000 0.763 146 A CB 0.629 19.698 19.000 0.115 0.000 1.001 146 A HN 0.951 nan 8.150 nan 0.000 0.498 147 V N 3.529 123.591 119.914 0.246 0.000 2.481 147 V HA 0.293 4.414 4.120 0.002 0.000 0.286 147 V C 0.920 177.241 176.094 0.379 0.000 1.042 147 V CA -0.595 61.849 62.300 0.240 0.000 0.928 147 V CB 1.338 33.250 31.823 0.148 0.000 0.986 147 V HN 0.935 nan 8.190 nan 0.000 0.462 148 R N 3.073 123.769 120.500 0.327 0.000 2.291 148 R HA 0.157 4.498 4.340 0.002 0.000 0.333 148 R C 0.715 177.021 176.300 0.009 0.000 1.082 148 R CA 0.054 56.245 56.100 0.152 0.000 0.948 148 R CB 0.349 30.744 30.300 0.159 0.000 1.009 148 R HN 0.820 nan 8.270 nan 0.000 0.460 149 E N 2.384 122.542 120.200 -0.069 0.000 2.216 149 E HA 0.151 4.502 4.350 0.002 0.000 0.192 149 E C 0.617 177.168 176.600 -0.081 0.000 0.973 149 E CA 0.462 56.832 56.400 -0.050 0.000 0.851 149 E CB 0.635 30.314 29.700 -0.036 0.000 0.804 149 E HN 0.878 nan 8.360 nan 0.000 0.477 150 G N -0.141 108.572 108.800 -0.146 0.000 2.356 150 G HA2 0.184 4.145 3.960 0.002 0.000 0.288 150 G HA3 0.184 4.145 3.960 0.002 0.000 0.288 150 G C -1.749 173.059 174.900 -0.153 0.000 1.302 150 G CA -0.844 44.183 45.100 -0.122 0.000 0.887 150 G HN -0.031 nan 8.290 nan 0.000 0.521 151 V N 0.657 120.509 119.914 -0.104 0.000 2.577 151 V HA 0.509 4.630 4.120 0.002 0.000 0.303 151 V C 0.080 176.138 176.094 -0.060 0.000 1.042 151 V CA -0.582 61.663 62.300 -0.091 0.000 0.872 151 V CB 1.541 33.319 31.823 -0.076 0.000 0.998 151 V HN 0.674 nan 8.190 nan 0.000 0.423 152 L N 5.418 126.611 121.223 -0.050 0.000 2.312 152 L HA 0.447 4.788 4.340 0.002 0.000 0.287 152 L C 0.732 177.585 176.870 -0.027 0.000 1.091 152 L CA -0.303 54.514 54.840 -0.037 0.000 0.846 152 L CB 0.164 42.206 42.059 -0.028 0.000 1.219 152 L HN 0.563 nan 8.230 nan 0.000 0.439 153 R N 4.568 125.047 120.500 -0.035 0.000 2.458 153 R HA 0.048 4.389 4.340 0.002 0.000 0.303 153 R C 0.221 176.489 176.300 -0.054 0.000 1.013 153 R CA -0.269 55.810 56.100 -0.035 0.000 1.026 153 R CB 0.039 30.313 30.300 -0.044 0.000 0.948 153 R HN 0.441 nan 8.270 nan 0.000 0.417 154 K N 1.470 121.853 120.400 -0.028 0.000 3.156 154 K HA -0.306 4.015 4.320 0.002 0.000 0.266 154 K C 0.425 176.992 176.600 -0.054 0.000 0.966 154 K CA 0.756 57.010 56.287 -0.055 0.000 0.719 154 K CB -1.011 31.307 32.500 -0.304 0.000 1.333 154 K HN 0.630 nan 8.250 nan 0.000 0.468 155 N N 0.905 119.608 118.700 0.005 0.000 2.171 155 N HA -0.071 4.670 4.740 0.002 0.000 0.184 155 N C -0.111 175.427 175.510 0.046 0.000 1.021 155 N CA 1.259 54.313 53.050 0.007 0.000 0.854 155 N CB 0.415 38.908 38.487 0.011 0.000 0.994 155 N HN 0.300 nan 8.380 nan 0.000 0.426 156 R N -0.281 120.277 120.500 0.096 0.000 2.686 156 R HA 0.342 4.682 4.340 0.002 0.000 0.283 156 R C -0.988 175.437 176.300 0.209 0.000 0.978 156 R CA -0.843 55.333 56.100 0.126 0.000 0.897 156 R CB 2.190 32.544 30.300 0.090 0.000 1.192 156 R HN 0.042 nan 8.270 nan 0.000 0.457 157 R N 3.353 123.988 120.500 0.224 0.000 2.312 157 R HA 0.351 4.692 4.340 0.002 0.000 0.311 157 R C -0.451 175.884 176.300 0.059 0.000 1.004 157 R CA -0.434 55.779 56.100 0.189 0.000 0.902 157 R CB 0.718 31.131 30.300 0.189 0.000 1.073 157 R HN 0.510 nan 8.270 nan 0.000 0.457 158 L N 6.157 127.383 121.223 0.004 0.000 2.466 158 L HA 0.242 4.583 4.340 0.002 0.000 0.257 158 L C -1.401 175.455 176.870 -0.023 0.000 1.189 158 L CA -1.977 52.866 54.840 0.005 0.000 0.813 158 L CB 0.726 42.788 42.059 0.005 0.000 1.118 158 L HN 0.566 nan 8.230 nan 0.000 0.471 159 P HA -0.198 nan 4.420 nan 0.000 0.217 159 P C 0.733 178.016 177.300 -0.028 0.000 1.148 159 P CA 1.300 64.397 63.100 -0.006 0.000 0.828 159 P CB -0.010 31.698 31.700 0.013 0.000 0.783 160 D N -2.163 118.214 120.400 -0.038 0.000 2.363 160 D HA -0.015 4.625 4.640 0.002 0.000 0.226 160 D C 1.481 177.723 176.300 -0.097 0.000 1.020 160 D CA 1.114 55.082 54.000 -0.052 0.000 0.892 160 D CB -0.531 40.244 40.800 -0.042 0.000 0.900 160 D HN 0.276 nan 8.370 nan 0.000 0.531 161 G N 0.488 109.203 108.800 -0.141 0.000 2.258 161 G HA2 -0.206 3.755 3.960 0.002 0.000 0.233 161 G HA3 -0.206 3.755 3.960 0.002 0.000 0.233 161 G C 0.566 175.181 174.900 -0.474 0.000 1.006 161 G CA 0.223 45.170 45.100 -0.255 0.000 0.620 161 G HN 0.809 nan 8.290 nan 0.000 0.511 162 A N 0.370 123.004 122.820 -0.311 0.000 2.498 162 A HA 0.606 4.926 4.320 0.002 0.000 0.239 162 A C 0.007 177.402 177.584 -0.315 0.000 1.068 162 A CA 0.271 52.126 52.037 -0.303 0.000 0.766 162 A CB 0.037 18.976 19.000 -0.101 0.000 1.003 162 A HN 0.676 nan 8.150 nan 0.000 0.497 163 F N 0.812 120.782 119.950 0.032 0.000 2.385 163 F HA 0.559 5.086 4.527 0.001 0.000 0.336 163 F C 0.952 176.776 175.800 0.041 0.000 1.100 163 F CA -0.163 57.856 58.000 0.032 0.000 1.116 163 F CB 1.239 40.253 39.000 0.024 0.000 1.166 163 F HN 0.659 nan 8.300 nan 0.000 0.511 164 R N 1.567 122.215 120.500 0.247 0.000 2.664 164 R HA 0.364 4.705 4.340 0.002 0.000 0.286 164 R C -1.585 174.786 176.300 0.118 0.000 0.967 164 R CA -0.749 55.446 56.100 0.159 0.000 0.933 164 R CB 1.138 31.520 30.300 0.137 0.000 1.146 164 R HN 0.581 nan 8.270 nan 0.000 0.468 165 D N 3.040 123.490 120.400 0.083 0.000 2.454 165 D HA 0.152 4.793 4.640 0.002 0.000 0.225 165 D C -0.981 175.333 176.300 0.024 0.000 1.081 165 D CA -0.218 53.806 54.000 0.041 0.000 0.864 165 D CB 1.357 42.172 40.800 0.024 0.000 1.040 165 D HN 0.402 nan 8.370 nan 0.000 0.517 166 D N 1.316 121.728 120.400 0.019 0.000 2.348 166 D HA 0.065 4.706 4.640 0.002 0.000 0.253 166 D C 0.330 176.608 176.300 -0.037 0.000 1.161 166 D CA -0.130 53.877 54.000 0.011 0.000 0.876 166 D CB 2.145 42.958 40.800 0.022 0.000 1.160 166 D HN 0.037 nan 8.370 nan 0.000 0.459 167 V N 3.777 123.657 119.914 -0.057 0.000 2.322 167 V HA 0.020 4.141 4.120 0.002 0.000 0.258 167 V C 0.595 176.530 176.094 -0.264 0.000 1.074 167 V CA -0.664 61.523 62.300 -0.188 0.000 0.909 167 V CB 0.873 32.578 31.823 -0.195 0.000 1.090 167 V HN 0.252 nan 8.190 nan 0.000 0.486 168 V N 6.562 126.337 119.914 -0.232 0.000 2.450 168 V HA 0.143 4.264 4.120 0.002 0.000 0.281 168 V C -0.151 175.794 176.094 -0.248 0.000 1.019 168 V CA 0.287 62.493 62.300 -0.157 0.000 1.062 168 V CB -0.575 31.190 31.823 -0.095 0.000 0.979 168 V HN 0.636 nan 8.190 nan 0.000 0.477 169 Y N 2.511 122.856 120.300 0.075 0.000 2.630 169 Y HA 0.791 5.341 4.550 0.002 0.000 0.337 169 Y C 0.423 176.360 175.900 0.062 0.000 1.051 169 Y CA -0.600 57.567 58.100 0.112 0.000 1.121 169 Y CB 2.409 40.999 38.460 0.217 0.000 1.299 169 Y HN 0.746 nan 8.280 nan 0.000 0.498 170 S N -0.828 115.047 115.700 0.291 0.000 2.611 170 S HA 0.738 5.209 4.470 0.002 0.000 0.270 170 S C -2.276 172.424 174.600 0.167 0.000 1.131 170 S CA -0.951 57.313 58.200 0.106 0.000 0.826 170 S CB 1.197 64.428 63.200 0.052 0.000 1.095 170 S HN 0.396 nan 8.310 nan 0.000 0.461 171 V N 1.995 121.998 119.914 0.148 0.000 2.488 171 V HA 0.413 4.534 4.120 0.002 0.000 0.293 171 V C -0.306 175.883 176.094 0.159 0.000 1.027 171 V CA -0.624 61.791 62.300 0.192 0.000 0.862 171 V CB 1.255 33.262 31.823 0.307 0.000 1.008 171 V HN 0.903 nan 8.190 nan 0.000 0.428 172 L N 3.193 124.444 121.223 0.048 0.000 2.472 172 L HA 0.336 4.677 4.340 0.002 0.000 0.260 172 L C 1.808 178.507 176.870 -0.285 0.000 1.209 172 L CA -0.145 54.691 54.840 -0.006 0.000 0.817 172 L CB 0.485 42.549 42.059 0.009 0.000 1.106 172 L HN 0.679 nan 8.230 nan 0.000 0.479 173 K N 0.751 121.009 120.400 -0.237 0.000 2.209 173 K HA -0.135 4.186 4.320 0.002 0.000 0.204 173 K C 1.312 177.779 176.600 -0.223 0.000 1.048 173 K CA 1.428 57.462 56.287 -0.423 0.000 0.940 173 K CB 0.191 32.689 32.500 -0.003 0.000 0.729 173 K HN 0.599 nan 8.250 nan 0.000 0.451 174 E N -0.054 120.083 120.200 -0.105 0.000 2.435 174 E HA -0.086 4.265 4.350 0.002 0.000 0.195 174 E C 0.822 177.400 176.600 -0.038 0.000 1.029 174 E CA 0.506 56.880 56.400 -0.043 0.000 0.865 174 E CB 0.339 30.031 29.700 -0.014 0.000 0.833 174 E HN 0.412 nan 8.360 nan 0.000 0.510 175 E N -0.215 119.946 120.200 -0.065 0.000 2.476 175 E HA -0.020 4.330 4.350 0.002 0.000 0.199 175 E C 1.172 177.809 176.600 0.061 0.000 1.021 175 E CA -0.353 56.044 56.400 -0.005 0.000 0.907 175 E CB 0.073 29.784 29.700 0.018 0.000 0.974 175 E HN 0.367 nan 8.360 nan 0.000 0.489 176 W N 2.558 123.659 121.300 -0.332 0.000 2.333 176 W HA -0.125 4.536 4.660 0.002 0.000 0.316 176 W C -1.182 175.293 176.519 -0.073 0.000 1.215 176 W CA 0.844 58.018 57.345 -0.285 0.000 1.278 176 W CB -0.613 28.568 29.460 -0.465 0.000 1.154 176 W HN 0.047 nan 8.180 nan 0.000 0.486 177 P HA -0.191 nan 4.420 nan 0.000 0.216 177 P C 1.635 178.830 177.300 -0.175 0.000 1.153 177 P CA 3.016 65.970 63.100 -0.243 0.000 0.858 177 P CB -0.757 30.869 31.700 -0.123 0.000 0.789 178 G N -0.508 108.251 108.800 -0.068 0.000 2.433 178 G HA2 -0.234 3.727 3.960 0.002 0.000 0.216 178 G HA3 -0.234 3.727 3.960 0.002 0.000 0.216 178 G C 1.612 176.498 174.900 -0.024 0.000 1.186 178 G CA 0.964 46.042 45.100 -0.036 0.000 0.779 178 G HN 0.143 nan 8.290 nan 0.000 0.543 179 V N 1.108 121.055 119.914 0.054 0.000 2.237 179 V HA -0.174 3.947 4.120 0.002 0.000 0.245 179 V C 2.649 178.753 176.094 0.017 0.000 1.046 179 V CA 2.312 64.690 62.300 0.130 0.000 1.007 179 V CB -0.579 31.475 31.823 0.384 0.000 0.638 179 V HN 0.447 nan 8.190 nan 0.000 0.445 180 K N 0.291 120.548 120.400 -0.239 0.000 2.113 180 K HA -0.237 4.084 4.320 0.002 0.000 0.208 180 K C 2.123 178.558 176.600 -0.275 0.000 1.047 180 K CA 1.671 57.659 56.287 -0.498 0.000 0.928 180 K CB -0.328 31.406 32.500 -1.277 0.000 0.716 180 K HN 0.443 nan 8.250 nan 0.000 0.446 181 A N 1.545 124.235 122.820 -0.217 0.000 1.845 181 A HA -0.154 4.167 4.320 0.002 0.000 0.215 181 A C 2.069 179.590 177.584 -0.106 0.000 1.195 181 A CA 1.548 53.502 52.037 -0.140 0.000 0.616 181 A CB -0.505 18.430 19.000 -0.108 0.000 0.832 181 A HN 0.353 nan 8.150 nan 0.000 0.443 182 R N -0.476 119.972 120.500 -0.086 0.000 2.152 182 R HA 0.015 4.356 4.340 0.002 0.000 0.232 182 R C 1.952 178.187 176.300 -0.108 0.000 1.117 182 R CA 1.080 57.135 56.100 -0.075 0.000 0.981 182 R CB -0.478 29.793 30.300 -0.049 0.000 0.870 182 R HN 0.507 nan 8.270 nan 0.000 0.451 183 L N 0.514 121.659 121.223 -0.130 0.000 2.093 183 L HA -0.146 4.195 4.340 0.002 0.000 0.208 183 L C 1.752 178.424 176.870 -0.330 0.000 1.085 183 L CA 1.401 56.118 54.840 -0.205 0.000 0.755 183 L CB -0.212 41.740 42.059 -0.178 0.000 0.904 183 L HN 0.222 nan 8.230 nan 0.000 0.435 184 E N -0.343 119.712 120.200 -0.242 0.000 2.442 184 E HA 0.017 4.368 4.350 0.002 0.000 0.195 184 E C 2.011 178.602 176.600 -0.016 0.000 1.030 184 E CA 0.567 56.919 56.400 -0.080 0.000 0.869 184 E CB 0.201 29.936 29.700 0.059 0.000 0.857 184 E HN 0.431 nan 8.360 nan 0.000 0.505 185 A N 1.043 123.818 122.820 -0.075 0.000 2.030 185 A HA 0.024 4.345 4.320 0.002 0.000 0.215 185 A C 1.988 179.534 177.584 -0.064 0.000 1.164 185 A CA 0.470 52.481 52.037 -0.044 0.000 0.697 185 A CB 0.119 19.091 19.000 -0.047 0.000 0.827 185 A HN 0.005 nan 8.150 nan 0.000 0.457 186 R N -0.741 119.689 120.500 -0.117 0.000 2.123 186 R HA 0.285 4.626 4.340 0.002 0.000 0.209 186 R C 1.808 178.003 176.300 -0.175 0.000 1.078 186 R CA 0.642 56.669 56.100 -0.121 0.000 1.028 186 R CB -0.297 29.931 30.300 -0.120 0.000 0.939 186 R HN 0.378 nan 8.270 nan 0.000 0.463 187 L N -0.065 120.964 121.223 -0.323 0.000 2.156 187 L HA -0.018 4.323 4.340 0.002 0.000 0.208 187 L C 0.322 176.929 176.870 -0.438 0.000 1.095 187 L CA 0.953 55.496 54.840 -0.495 0.000 0.770 187 L CB -0.095 41.462 42.059 -0.837 0.000 0.914 187 L HN 0.076 nan 8.230 nan 0.000 0.439 188 Y N 0.000 120.279 120.300 -0.036 0.000 2.660 188 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 188 Y CA 0.000 58.091 58.100 -0.016 0.000 1.940 188 Y CB 0.000 38.439 38.460 -0.035 0.000 1.050 188 Y HN 0.000 nan 8.280 nan 0.000 0.758