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 1exf_1_A DATA FIRST_RESID 1 DATA SEQUENCE EKWNKYYGVN AFNLPKELFS KVDEKPYNTI GNVFVKXGQT SATGVLIGKN DATA SEQUENCE TVLTNRHIAK FSKVSFRPSI NTDDGNTETY GEYEVKEILQ EFGAXXXXXG DATA SEQUENCE VDLALIRLKV SLGDKXXISP AKIGTSXNDL KDGDKLELIG YPFDHXXXXX DATA SEQUENCE KVNQMHRSEI ELTTLSXXXX XXXXXXXXRG LRYYXXXGFT VPGNSGSGIF DATA SEQUENCE NSXXXNGELV GIHSSKVSHL REHQINYGVG INYVKRIINE KNE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.669 176.600 0.115 0.000 1.382 1 E CA 0.000 56.468 56.400 0.113 0.000 0.976 1 E CB 0.000 29.734 29.700 0.057 0.000 0.812 2 K N 1.834 122.300 120.400 0.110 0.000 2.057 2 K HA -0.143 nan 4.320 nan 0.000 0.206 2 K C 1.032 177.838 176.600 0.343 0.000 1.050 2 K CA 1.813 58.125 56.287 0.041 0.000 0.935 2 K CB -0.064 32.246 32.500 -0.317 0.000 0.715 2 K HN 0.272 8.586 8.250 0.106 0.000 0.439 3 W N -0.839 120.671 121.300 0.350 0.000 2.402 3 W HA -0.233 nan 4.660 nan 0.000 0.286 3 W C 0.260 177.075 176.519 0.494 0.000 1.221 3 W CA 2.432 60.118 57.345 0.570 0.000 1.257 3 W CB 0.297 30.021 29.460 0.441 0.000 1.120 3 W HN -0.412 8.138 8.180 0.618 0.000 0.551 4 N N -1.785 117.168 118.700 0.421 0.000 2.364 4 N HA -0.280 nan 4.740 nan 0.000 0.183 4 N C 1.505 177.042 175.510 0.045 0.000 1.022 4 N CA 2.817 56.004 53.050 0.229 0.000 0.883 4 N CB -0.041 38.557 38.487 0.184 0.000 0.965 4 N HN -0.427 8.116 8.380 0.434 0.098 0.438 5 K N -1.359 119.001 120.400 -0.067 0.000 2.280 5 K HA -0.279 nan 4.320 nan 0.000 0.202 5 K C 1.152 177.430 176.600 -0.536 0.000 1.047 5 K CA 2.555 58.632 56.287 -0.350 0.000 0.942 5 K CB 0.080 32.238 32.500 -0.570 0.000 0.739 5 K HN -0.602 7.515 8.250 0.027 0.149 0.457 6 Y N -5.569 114.605 120.300 -0.210 0.000 2.524 6 Y HA -0.040 nan 4.550 nan 0.000 0.270 6 Y C 0.925 176.377 175.900 -0.747 0.000 1.094 6 Y CA 1.716 59.514 58.100 -0.502 0.000 1.276 6 Y CB 1.214 39.300 38.460 -0.623 0.000 1.130 6 Y HN -0.621 7.487 8.280 -0.041 0.148 0.536 7 Y N -3.905 116.335 120.300 -0.101 0.000 2.557 7 Y HA 0.205 nan 4.550 nan 0.000 0.247 7 Y C 1.023 176.912 175.900 -0.019 0.000 1.164 7 Y CA 0.075 58.131 58.100 -0.073 0.000 1.218 7 Y CB 0.256 38.634 38.460 -0.136 0.000 1.210 7 Y HN -0.392 7.906 8.280 0.029 0.000 0.529 8 G N -0.567 108.266 108.800 0.055 0.000 2.551 8 G HA2 -0.144 nan 3.960 nan 0.000 0.216 8 G HA3 -0.144 nan 3.960 nan 0.000 0.216 8 G C -1.074 173.831 174.900 0.008 0.000 1.137 8 G CA 0.885 46.017 45.100 0.054 0.000 0.798 8 G HN -0.121 8.093 8.290 -0.012 0.069 0.536 9 V N -4.689 115.193 119.914 -0.054 0.000 3.113 9 V HA 0.389 nan 4.120 nan 0.000 0.316 9 V C -1.625 174.416 176.094 -0.088 0.000 1.125 9 V CA -3.168 59.095 62.300 -0.061 0.000 1.026 9 V CB 2.682 34.454 31.823 -0.086 0.000 1.080 9 V HN -0.663 7.432 8.190 -0.102 0.033 0.444 10 N N 0.618 119.293 118.700 -0.043 0.000 2.492 10 N HA -0.034 nan 4.740 nan 0.000 0.260 10 N C 1.473 176.897 175.510 -0.143 0.000 1.215 10 N CA 0.290 53.327 53.050 -0.020 0.000 0.923 10 N CB 1.861 40.402 38.487 0.089 0.000 1.092 10 N HN 0.027 8.398 8.380 -0.015 0.000 0.448 11 A N 7.033 129.672 122.820 -0.301 0.000 1.948 11 A HA -0.246 nan 4.320 nan 0.000 0.220 11 A C 2.364 179.711 177.584 -0.395 0.000 1.177 11 A CA 2.564 54.172 52.037 -0.715 0.000 0.636 11 A CB -0.234 18.134 19.000 -1.054 0.000 0.815 11 A HN 0.535 8.557 8.150 -0.214 0.000 0.449 12 F N -3.023 116.912 119.950 -0.026 0.000 2.451 12 F HA -0.242 nan 4.527 nan 0.000 0.299 12 F C 1.231 177.032 175.800 0.002 0.000 1.101 12 F CA 2.628 60.673 58.000 0.076 0.000 1.436 12 F CB -0.188 38.874 39.000 0.105 0.000 1.074 12 F HN 0.302 9.070 8.300 0.177 -0.362 0.553 13 N N -2.379 116.378 118.700 0.096 0.000 2.236 13 N HA 0.038 nan 4.740 nan 0.000 0.196 13 N C -0.558 174.926 175.510 -0.043 0.000 1.114 13 N CA 0.140 53.207 53.050 0.030 0.000 0.859 13 N CB 0.775 39.272 38.487 0.016 0.000 0.982 13 N HN -0.265 7.947 8.380 0.040 0.192 0.493 14 L N 3.102 124.264 121.223 -0.102 0.000 2.456 14 L HA 0.065 nan 4.340 nan 0.000 0.272 14 L C -1.205 175.636 176.870 -0.050 0.000 1.189 14 L CA -1.079 53.680 54.840 -0.135 0.000 0.846 14 L CB -0.473 41.445 42.059 -0.235 0.000 1.111 14 L HN -0.674 7.316 8.230 -0.122 0.166 0.475 15 P HA 0.071 nan 4.420 nan 0.000 0.268 15 P C -0.136 177.164 177.300 0.001 0.000 1.205 15 P CA -0.622 62.461 63.100 -0.029 0.000 0.771 15 P CB 1.025 32.698 31.700 -0.046 0.000 0.858 16 K N 3.342 123.743 120.400 0.000 0.000 2.113 16 K HA -0.403 nan 4.320 nan 0.000 0.208 16 K C 1.874 178.481 176.600 0.013 0.000 1.047 16 K CA 3.906 60.192 56.287 -0.002 0.000 0.928 16 K CB -0.502 31.987 32.500 -0.017 0.000 0.716 16 K HN 0.463 8.709 8.250 -0.006 0.000 0.446 17 E N -2.035 118.174 120.200 0.015 0.000 2.265 17 E HA -0.216 nan 4.350 nan 0.000 0.196 17 E C 2.122 178.764 176.600 0.069 0.000 0.996 17 E CA 2.505 58.923 56.400 0.031 0.000 0.832 17 E CB -0.967 28.745 29.700 0.020 0.000 0.756 17 E HN 0.489 8.830 8.360 0.004 0.021 0.491 18 L N -2.424 118.850 121.223 0.085 0.000 2.357 18 L HA 0.081 nan 4.340 nan 0.000 0.211 18 L C -0.768 176.263 176.870 0.268 0.000 1.075 18 L CA 1.334 56.272 54.840 0.163 0.000 0.830 18 L CB 1.395 43.518 42.059 0.108 0.000 0.996 18 L HN -0.345 7.766 8.230 0.055 0.153 0.467 19 F N -1.630 118.322 119.950 0.002 0.000 2.605 19 F HA 0.231 nan 4.527 nan 0.000 0.320 19 F C -2.143 173.665 175.800 0.014 0.000 1.159 19 F CA -0.459 57.544 58.000 0.005 0.000 0.999 19 F CB 3.133 42.069 39.000 -0.107 0.000 1.258 19 F HN -0.600 7.804 8.300 0.173 0.000 0.464 20 S N 5.069 120.526 115.700 -0.406 0.000 2.565 20 S HA 0.213 nan 4.470 nan 0.000 0.269 20 S C -2.926 171.399 174.600 -0.459 0.000 1.153 20 S CA -1.023 56.969 58.200 -0.347 0.000 0.835 20 S CB 3.115 66.211 63.200 -0.173 0.000 1.122 20 S HN 0.591 8.667 8.310 -0.389 0.000 0.462 21 K N 1.300 121.402 120.400 -0.495 0.000 2.249 21 K HA 0.313 nan 4.320 nan 0.000 0.280 21 K C -0.390 175.920 176.600 -0.484 0.000 1.033 21 K CA -0.895 54.924 56.287 -0.779 0.000 0.946 21 K CB 0.599 32.763 32.500 -0.559 0.000 1.005 21 K HN 0.104 8.160 8.250 -0.324 0.000 0.469 22 V N 7.819 127.440 119.914 -0.489 0.000 2.455 22 V HA 0.004 nan 4.120 nan 0.000 0.273 22 V C -0.598 175.290 176.094 -0.342 0.000 1.045 22 V CA -0.286 61.756 62.300 -0.430 0.000 0.976 22 V CB -0.165 31.385 31.823 -0.455 0.000 0.993 22 V HN 0.163 8.006 8.190 -0.578 0.000 0.475 23 D N 7.067 127.289 120.400 -0.297 0.000 2.371 23 D HA -0.096 nan 4.640 nan 0.000 0.242 23 D C 0.434 176.628 176.300 -0.177 0.000 1.218 23 D CA -0.512 53.363 54.000 -0.207 0.000 0.945 23 D CB 1.235 41.937 40.800 -0.164 0.000 1.137 23 D HN 0.042 8.221 8.370 -0.319 0.000 0.464 24 E N -0.485 119.641 120.200 -0.124 0.000 2.086 24 E HA -0.483 nan 4.350 nan 0.000 0.205 24 E C 0.894 177.442 176.600 -0.087 0.000 1.027 24 E CA 3.034 59.377 56.400 -0.094 0.000 0.830 24 E CB 0.121 29.776 29.700 -0.074 0.000 0.751 24 E HN 0.354 8.646 8.360 -0.114 0.000 0.456 25 K N -1.944 118.403 120.400 -0.089 0.000 2.185 25 K HA -0.153 nan 4.320 nan 0.000 0.245 25 K C 1.020 177.576 176.600 -0.074 0.000 1.035 25 K CA -0.184 56.062 56.287 -0.069 0.000 0.847 25 K CB -0.401 32.060 32.500 -0.065 0.000 1.056 25 K HN -0.778 7.515 8.250 -0.094 -0.099 0.518 26 P HA -0.275 nan 4.420 nan 0.000 0.224 26 P C 1.393 178.387 177.300 -0.510 0.000 1.138 26 P CA 1.664 64.419 63.100 -0.575 0.000 0.791 26 P CB -0.083 30.969 31.700 -1.081 0.000 0.750 27 Y N -1.212 118.960 120.300 -0.213 0.000 2.151 27 Y HA -0.350 nan 4.550 nan 0.000 0.284 27 Y C 1.362 177.253 175.900 -0.016 0.000 1.166 27 Y CA 2.728 60.758 58.100 -0.117 0.000 1.163 27 Y CB -1.206 37.200 38.460 -0.090 0.000 0.974 27 Y HN 0.334 8.305 8.280 -0.515 0.000 0.511 28 N N -2.063 116.722 118.700 0.141 0.000 2.550 28 N HA -0.124 nan 4.740 nan 0.000 0.186 28 N C 0.779 176.324 175.510 0.057 0.000 1.110 28 N CA 1.549 54.677 53.050 0.131 0.000 0.912 28 N CB -0.608 37.945 38.487 0.109 0.000 0.968 28 N HN -0.309 8.142 8.380 0.118 0.000 0.448 29 T N -5.281 109.306 114.554 0.056 0.000 3.100 29 T HA 0.061 nan 4.350 nan 0.000 0.253 29 T C -0.317 174.525 174.700 0.236 0.000 1.118 29 T CA 0.570 62.733 62.100 0.106 0.000 1.058 29 T CB 0.294 69.222 68.868 0.099 0.000 0.953 29 T HN -0.316 7.770 8.240 0.014 0.163 0.515 30 I N 3.000 123.716 120.570 0.243 0.000 2.365 30 I HA 0.560 nan 4.170 nan 0.000 0.291 30 I C -0.675 175.660 176.117 0.362 0.000 1.004 30 I CA -1.942 59.559 61.300 0.335 0.000 1.311 30 I CB -0.586 37.584 38.000 0.283 0.000 1.401 30 I HN -0.472 7.676 8.210 0.183 0.172 0.491 31 G N 5.470 114.494 108.800 0.374 0.000 2.725 31 G HA2 0.441 nan 3.960 nan 0.000 0.288 31 G HA3 0.441 nan 3.960 nan 0.000 0.288 31 G C -3.046 171.776 174.900 -0.130 0.000 1.399 31 G CA -1.063 43.960 45.100 -0.128 0.000 0.859 31 G HN 0.585 9.187 8.290 0.520 0.000 0.479 32 N N -0.863 117.497 118.700 -0.567 0.000 2.434 32 N HA 0.288 nan 4.740 nan 0.000 0.272 32 N C -1.130 174.346 175.510 -0.058 0.000 1.040 32 N CA -0.330 52.473 53.050 -0.412 0.000 0.956 32 N CB 2.043 40.147 38.487 -0.637 0.000 1.108 32 N HN 0.089 7.941 8.380 -0.705 0.105 0.481 33 V N 7.040 127.043 119.914 0.150 0.000 2.334 33 V HA 0.382 nan 4.120 nan 0.000 0.267 33 V C -1.731 174.459 176.094 0.160 0.000 1.040 33 V CA -0.427 62.023 62.300 0.249 0.000 0.866 33 V CB -0.402 31.553 31.823 0.220 0.000 1.019 33 V HN 0.565 8.707 8.190 0.125 0.123 0.468 34 F N 9.922 129.882 119.950 0.017 0.000 2.404 34 F HA 0.560 nan 4.527 nan 0.000 0.354 34 F C -2.105 173.685 175.800 -0.017 0.000 1.122 34 F CA -1.500 56.480 58.000 -0.034 0.000 1.080 34 F CB 2.861 41.842 39.000 -0.032 0.000 1.131 34 F HN 0.559 9.050 8.300 0.318 0.000 0.471 35 V N 9.315 128.884 119.914 -0.575 0.000 2.313 35 V HA 0.332 nan 4.120 nan 0.000 0.278 35 V C -0.819 174.883 176.094 -0.654 0.000 1.017 35 V CA -1.756 60.306 62.300 -0.396 0.000 0.823 35 V CB -0.037 31.640 31.823 -0.243 0.000 1.010 35 V HN 0.898 8.616 8.190 -0.786 0.000 0.443 39 Q N -0.515 119.111 119.800 -0.289 0.000 2.618 39 Q HA 0.329 nan 4.340 nan 0.000 0.209 39 Q C -0.544 175.103 176.000 -0.588 0.000 0.797 39 Q CA 0.943 56.553 55.803 -0.321 0.000 0.888 39 Q CB 3.203 31.819 28.738 -0.203 0.000 1.244 39 Q HN 0.025 7.989 8.270 -0.415 0.058 0.626 40 T N -0.821 113.307 114.554 -0.710 0.000 2.739 40 T HA 0.287 nan 4.350 nan 0.000 0.303 40 T C -2.738 171.548 174.700 -0.690 0.000 1.389 40 T CA -0.177 61.465 62.100 -0.762 0.000 1.001 40 T CB 1.981 70.244 68.868 -1.008 0.000 1.436 40 T HN -0.450 7.389 8.240 -0.670 0.000 0.500 41 S N 1.777 117.098 115.700 -0.633 0.000 2.775 41 S HA 0.659 nan 4.470 nan 0.000 0.277 41 S C -1.913 172.547 174.600 -0.234 0.000 1.156 41 S CA -1.488 56.471 58.200 -0.403 0.000 1.081 41 S CB 0.703 63.641 63.200 -0.437 0.000 1.054 41 S HN 0.287 8.183 8.310 -0.690 0.000 0.482 42 A N 6.416 129.197 122.820 -0.064 0.000 3.042 42 A HA 0.867 nan 4.320 nan 0.000 0.229 42 A C -1.627 176.052 177.584 0.158 0.000 1.185 42 A CA -1.429 50.643 52.037 0.058 0.000 0.844 42 A CB 2.519 21.537 19.000 0.030 0.000 1.403 42 A HN 0.675 8.794 8.150 -0.051 0.000 0.555 43 T N 0.076 114.756 114.554 0.211 0.000 2.932 43 T HA 0.759 nan 4.350 nan 0.000 0.289 43 T C -1.276 173.587 174.700 0.271 0.000 1.039 43 T CA -0.960 61.319 62.100 0.298 0.000 1.024 43 T CB 2.473 71.546 68.868 0.341 0.000 1.090 43 T HN 0.169 8.517 8.240 0.181 0.000 0.496 44 G N -0.664 108.359 108.800 0.372 0.000 2.704 44 G HA2 0.704 nan 3.960 nan 0.000 0.293 44 G HA3 0.704 nan 3.960 nan 0.000 0.293 44 G C -3.251 171.851 174.900 0.338 0.000 1.421 44 G CA 0.012 45.295 45.100 0.305 0.000 0.870 44 G HN -0.104 8.459 8.290 0.454 0.000 0.492 45 V N 0.364 120.369 119.914 0.152 0.000 2.540 45 V HA 0.692 nan 4.120 nan 0.000 0.302 45 V C -1.330 174.781 176.094 0.028 0.000 1.035 45 V CA -1.826 60.569 62.300 0.159 0.000 0.873 45 V CB 3.150 35.041 31.823 0.113 0.000 0.992 45 V HN 0.675 8.898 8.190 0.056 0.000 0.428 46 L N 6.808 128.071 121.223 0.067 0.000 2.369 46 L HA 0.412 nan 4.340 nan 0.000 0.279 46 L C -0.742 176.117 176.870 -0.018 0.000 1.108 46 L CA 0.710 55.528 54.840 -0.038 0.000 0.852 46 L CB 0.839 42.904 42.059 0.009 0.000 1.169 46 L HN 0.547 8.778 8.230 0.180 0.107 0.452 47 I N 1.004 121.543 120.570 -0.051 0.000 4.327 47 I HA 0.541 nan 4.170 nan 0.000 0.331 47 I C -0.532 175.564 176.117 -0.036 0.000 1.348 47 I CA -0.821 60.462 61.300 -0.029 0.000 1.152 47 I CB 1.502 39.487 38.000 -0.025 0.000 1.151 47 I HN 0.460 8.616 8.210 -0.090 0.000 0.410 48 G N -0.225 108.541 108.800 -0.057 0.000 2.727 48 G HA2 0.275 nan 3.960 nan 0.000 0.289 48 G HA3 0.275 nan 3.960 nan 0.000 0.289 48 G C -1.328 173.533 174.900 -0.065 0.000 1.418 48 G CA -0.467 44.601 45.100 -0.053 0.000 0.818 48 G HN -0.834 7.410 8.290 -0.078 0.000 0.486 49 K N -1.491 118.877 120.400 -0.054 0.000 2.147 49 K HA -0.201 nan 4.320 nan 0.000 0.205 49 K C 0.367 176.922 176.600 -0.076 0.000 1.049 49 K CA 2.835 59.089 56.287 -0.055 0.000 0.936 49 K CB 0.316 32.796 32.500 -0.033 0.000 0.722 49 K HN 0.144 8.368 8.250 -0.044 0.000 0.446 50 N N -5.420 113.234 118.700 -0.076 0.000 2.232 50 N HA 0.140 nan 4.740 nan 0.000 0.240 50 N C -1.886 173.557 175.510 -0.111 0.000 1.307 50 N CA 0.131 53.129 53.050 -0.087 0.000 0.859 50 N CB 2.273 40.736 38.487 -0.040 0.000 1.260 50 N HN -0.011 8.209 8.380 -0.066 0.121 0.501 51 T N 2.314 116.794 114.554 -0.123 0.000 2.792 51 T HA 0.514 nan 4.350 nan 0.000 0.280 51 T C -1.995 172.590 174.700 -0.192 0.000 0.990 51 T CA -0.188 61.832 62.100 -0.133 0.000 0.960 51 T CB 1.930 70.747 68.868 -0.086 0.000 0.939 51 T HN -0.632 7.416 8.240 -0.111 0.125 0.439 52 V N 6.424 126.187 119.914 -0.252 0.000 2.459 52 V HA 0.816 nan 4.120 nan 0.000 0.295 52 V C -1.783 174.207 176.094 -0.174 0.000 1.029 52 V CA -1.226 60.868 62.300 -0.343 0.000 0.874 52 V CB 2.394 33.789 31.823 -0.713 0.000 0.985 52 V HN 1.001 9.060 8.190 -0.218 0.000 0.438 53 L N 8.861 130.018 121.223 -0.109 0.000 2.289 53 L HA 0.837 nan 4.340 nan 0.000 0.285 53 L C -2.135 174.719 176.870 -0.028 0.000 1.049 53 L CA -0.974 53.843 54.840 -0.038 0.000 0.804 53 L CB 2.382 44.424 42.059 -0.028 0.000 1.195 53 L HN 0.761 8.817 8.230 -0.116 0.104 0.428 54 T N 6.054 120.601 114.554 -0.012 0.000 2.645 54 T HA 0.417 nan 4.350 nan 0.000 0.300 54 T C -2.020 172.664 174.700 -0.026 0.000 1.210 54 T CA -1.652 60.445 62.100 -0.005 0.000 1.034 54 T CB 2.750 71.624 68.868 0.009 0.000 1.537 54 T HN 0.370 8.612 8.240 0.003 0.000 0.492 55 N N 0.880 119.540 118.700 -0.066 0.000 2.530 55 N HA 0.286 nan 4.740 nan 0.000 0.277 55 N C 0.492 175.949 175.510 -0.088 0.000 1.168 55 N CA 0.498 53.485 53.050 -0.106 0.000 0.979 55 N CB 0.887 39.198 38.487 -0.293 0.000 1.141 55 N HN 0.437 8.776 8.380 -0.070 0.000 0.459 56 R N 4.459 124.958 120.500 -0.002 0.000 2.092 56 R HA -0.379 nan 4.340 nan 0.000 0.231 56 R C 1.800 178.115 176.300 0.025 0.000 1.119 56 R CA 3.478 59.599 56.100 0.035 0.000 0.970 56 R CB -0.015 30.332 30.300 0.080 0.000 0.864 56 R HN 0.517 8.811 8.270 0.034 -0.003 0.440 57 H N -2.863 116.223 119.070 0.026 0.000 2.521 57 H HA -0.112 nan 4.556 nan 0.000 0.286 57 H C 0.979 176.351 175.328 0.073 0.000 1.034 57 H CA 2.415 58.459 56.048 -0.007 0.000 1.278 57 H CB -0.080 29.686 29.762 0.007 0.000 1.386 57 H HN -0.123 8.502 8.280 0.122 -0.272 0.567 58 I N -0.427 120.021 120.570 -0.202 0.000 2.494 58 I HA -0.174 nan 4.170 nan 0.000 0.250 58 I C 1.114 177.326 176.117 0.158 0.000 1.112 58 I CA -0.039 61.297 61.300 0.060 0.000 1.438 58 I CB -0.174 37.754 38.000 -0.120 0.000 1.111 58 I HN -0.662 7.176 8.210 -0.333 0.172 0.431 59 A N -0.545 122.300 122.820 0.041 0.000 1.972 59 A HA -0.325 nan 4.320 nan 0.000 0.219 59 A C 2.090 179.699 177.584 0.042 0.000 1.169 59 A CA 2.863 54.928 52.037 0.046 0.000 0.635 59 A CB -0.597 18.416 19.000 0.022 0.000 0.810 59 A HN -0.264 7.878 8.150 -0.015 0.000 0.446 60 K N -1.876 118.520 120.400 -0.007 0.000 2.211 60 K HA -0.310 nan 4.320 nan 0.000 0.204 60 K C 2.666 179.202 176.600 -0.106 0.000 1.047 60 K CA 2.704 58.939 56.287 -0.086 0.000 0.935 60 K CB -0.228 32.171 32.500 -0.169 0.000 0.728 60 K HN -0.387 7.836 8.250 -0.010 0.020 0.452 61 F N -1.841 118.099 119.950 -0.016 0.000 2.051 61 F HA -0.377 nan 4.527 nan 0.000 0.296 61 F C 0.570 176.348 175.800 -0.037 0.000 1.122 61 F CA 2.532 60.513 58.000 -0.031 0.000 1.201 61 F CB -0.086 38.880 39.000 -0.056 0.000 0.978 61 F HN -0.552 7.690 8.300 0.126 0.134 0.472 62 S N -2.133 113.594 115.700 0.045 0.000 2.602 62 S HA -0.283 nan 4.470 nan 0.000 0.338 62 S C 2.151 176.788 174.600 0.061 0.000 1.389 62 S CA 1.990 60.220 58.200 0.051 0.000 1.191 62 S CB -0.552 62.672 63.200 0.041 0.000 0.636 62 S HN -0.246 8.086 8.310 0.037 0.000 0.528 63 K N 0.245 120.678 120.400 0.055 0.000 2.444 63 K HA 0.201 nan 4.320 nan 0.000 0.193 63 K C -2.090 174.549 176.600 0.066 0.000 1.024 63 K CA -0.273 56.046 56.287 0.054 0.000 1.077 63 K CB -0.067 32.451 32.500 0.031 0.000 0.833 63 K HN 0.529 8.808 8.250 0.047 0.000 0.517 64 V N -1.199 118.766 119.914 0.086 0.000 2.715 64 V HA 0.649 nan 4.120 nan 0.000 0.310 64 V C -1.983 174.209 176.094 0.164 0.000 1.054 64 V CA -1.952 60.416 62.300 0.113 0.000 0.928 64 V CB 2.560 34.436 31.823 0.089 0.000 1.007 64 V HN -0.716 7.351 8.190 0.081 0.171 0.437 65 S N 1.474 117.310 115.700 0.225 0.000 2.556 65 S HA 0.772 nan 4.470 nan 0.000 0.271 65 S C -2.392 172.398 174.600 0.316 0.000 1.135 65 S CA -1.552 56.794 58.200 0.244 0.000 0.858 65 S CB 3.332 66.650 63.200 0.197 0.000 1.114 65 S HN 0.329 8.789 8.310 0.249 0.000 0.468 66 F N 1.677 121.713 119.950 0.143 0.000 2.507 66 F HA 0.629 nan 4.527 nan 0.000 0.325 66 F C -2.643 173.247 175.800 0.150 0.000 1.116 66 F CA -1.616 56.459 58.000 0.124 0.000 0.930 66 F CB 3.846 42.906 39.000 0.100 0.000 1.146 66 F HN 0.766 9.305 8.300 0.398 0.000 0.447 67 R N 6.124 126.313 120.500 -0.518 0.000 2.407 67 R HA 0.532 nan 4.340 nan 0.000 0.298 67 R C -2.583 173.384 176.300 -0.555 0.000 1.166 67 R CA -3.294 52.584 56.100 -0.371 0.000 1.006 67 R CB 0.437 30.599 30.300 -0.230 0.000 1.145 67 R HN 0.664 8.549 8.270 -0.641 0.000 0.538 68 P HA 0.039 nan 4.420 nan 0.000 0.271 68 P C -0.476 176.895 177.300 0.118 0.000 1.220 68 P CA -0.260 62.731 63.100 -0.182 0.000 0.768 68 P CB 0.314 32.024 31.700 0.016 0.000 0.848 69 S N 0.366 116.189 115.700 0.205 0.000 3.581 69 S HA -0.542 nan 4.470 nan 0.000 0.354 69 S C -0.396 174.316 174.600 0.186 0.000 1.059 69 S CA 0.858 59.219 58.200 0.267 0.000 1.060 69 S CB -0.775 62.614 63.200 0.315 0.000 0.908 69 S HN 0.128 8.566 8.310 0.213 0.000 0.475 70 I N -0.211 120.441 120.570 0.137 0.000 2.696 70 I HA -0.077 nan 4.170 nan 0.000 0.284 70 I C -2.574 173.633 176.117 0.150 0.000 1.129 70 I CA 0.055 61.383 61.300 0.047 0.000 1.410 70 I CB 1.044 38.980 38.000 -0.106 0.000 1.399 70 I HN -0.804 7.460 8.210 0.108 0.011 0.579 71 N N 6.761 125.507 118.700 0.077 0.000 2.478 71 N HA 0.254 nan 4.740 nan 0.000 0.291 71 N C -1.858 173.677 175.510 0.042 0.000 1.090 71 N CA -0.058 53.044 53.050 0.088 0.000 0.911 71 N CB 3.725 42.239 38.487 0.046 0.000 1.546 71 N HN 0.103 8.499 8.380 0.026 0.000 0.500 72 T N 8.609 123.198 114.554 0.057 0.000 2.801 72 T HA 0.384 nan 4.350 nan 0.000 0.306 72 T C -0.504 174.214 174.700 0.030 0.000 1.020 72 T CA -0.313 61.804 62.100 0.029 0.000 0.948 72 T CB 0.007 68.892 68.868 0.028 0.000 0.962 72 T HN 0.437 8.736 8.240 0.099 0.000 0.465 73 D N 5.747 126.154 120.400 0.012 0.000 2.372 73 D HA -0.126 nan 4.640 nan 0.000 0.243 73 D C 1.006 177.312 176.300 0.011 0.000 1.297 73 D CA -1.434 52.571 54.000 0.009 0.000 0.958 73 D CB 0.643 41.440 40.800 -0.005 0.000 1.114 73 D HN 0.414 8.786 8.370 0.003 0.000 0.496 74 D N -1.176 119.231 120.400 0.012 0.000 2.906 74 D HA -0.175 nan 4.640 nan 0.000 0.237 74 D C 0.048 176.348 176.300 -0.001 0.000 1.201 74 D CA 1.169 55.175 54.000 0.011 0.000 0.998 74 D CB -2.027 38.780 40.800 0.013 0.000 1.183 74 D HN 0.302 8.678 8.370 0.009 0.000 0.436 75 G N -1.111 107.686 108.800 -0.005 0.000 4.213 75 G HA2 0.140 nan 3.960 nan 0.000 0.274 75 G HA3 0.140 nan 3.960 nan 0.000 0.274 75 G C -1.071 173.823 174.900 -0.009 0.000 1.033 75 G CA 0.088 45.184 45.100 -0.005 0.000 0.822 75 G HN -0.106 8.108 8.290 -0.002 0.076 0.432 76 N N 2.506 121.200 118.700 -0.010 0.000 2.434 76 N HA 0.150 nan 4.740 nan 0.000 0.272 76 N C -1.100 174.401 175.510 -0.016 0.000 1.040 76 N CA -0.364 52.676 53.050 -0.016 0.000 0.956 76 N CB 1.447 39.924 38.487 -0.017 0.000 1.108 76 N HN -0.138 8.557 8.380 -0.009 -0.320 0.481 77 T N 4.137 118.677 114.554 -0.023 0.000 2.867 77 T HA 0.331 nan 4.350 nan 0.000 0.282 77 T C -0.852 173.829 174.700 -0.033 0.000 1.000 77 T CA -0.211 61.873 62.100 -0.027 0.000 1.042 77 T CB 0.923 69.767 68.868 -0.041 0.000 0.973 77 T HN 0.364 8.588 8.240 -0.027 0.000 0.465 78 E N 4.857 125.038 120.200 -0.032 0.000 2.275 78 E HA 0.468 nan 4.350 nan 0.000 0.270 78 E C -1.378 175.196 176.600 -0.044 0.000 0.882 78 E CA -1.271 55.104 56.400 -0.042 0.000 0.758 78 E CB 4.591 34.264 29.700 -0.045 0.000 1.195 78 E HN 0.536 8.883 8.360 -0.022 0.000 0.419 79 T N -2.755 111.766 114.554 -0.055 0.000 2.907 79 T HA 0.593 nan 4.350 nan 0.000 0.290 79 T C 1.709 176.360 174.700 -0.081 0.000 1.066 79 T CA -1.897 60.177 62.100 -0.045 0.000 1.012 79 T CB 2.334 71.183 68.868 -0.032 0.000 1.184 79 T HN 0.250 8.455 8.240 -0.059 0.000 0.522 80 Y N 0.766 121.106 120.300 0.067 0.000 2.430 80 Y HA -0.569 nan 4.550 nan 0.000 0.194 80 Y C 0.555 176.548 175.900 0.154 0.000 1.264 80 Y CA 1.577 59.750 58.100 0.123 0.000 2.076 80 Y CB -1.791 36.764 38.460 0.158 0.000 1.024 80 Y HN 0.842 9.109 8.280 -0.022 0.000 0.791 81 G N -3.841 105.046 108.800 0.146 0.000 2.698 81 G HA2 -0.401 nan 3.960 nan 0.000 0.225 81 G HA3 -0.401 nan 3.960 nan 0.000 0.225 81 G C -1.917 173.008 174.900 0.041 0.000 1.345 81 G CA -0.824 44.291 45.100 0.025 0.000 0.871 81 G HN -0.677 7.531 8.290 0.071 0.125 0.540 82 E N 0.679 120.811 120.200 -0.114 0.000 2.238 82 E HA 0.316 nan 4.350 nan 0.000 0.267 82 E C -1.705 174.791 176.600 -0.172 0.000 0.887 82 E CA -1.130 55.252 56.400 -0.031 0.000 0.769 82 E CB 3.331 33.002 29.700 -0.048 0.000 1.187 82 E HN 0.149 8.384 8.360 -0.209 0.000 0.416 83 Y N 1.591 121.950 120.300 0.099 0.000 2.364 83 Y HA 0.228 nan 4.550 nan 0.000 0.340 83 Y C -0.583 175.392 175.900 0.125 0.000 0.975 83 Y CA -1.241 56.935 58.100 0.127 0.000 1.089 83 Y CB 1.657 40.228 38.460 0.186 0.000 1.192 83 Y HN 0.823 9.348 8.280 0.408 0.000 0.454 84 E N 1.361 121.676 120.200 0.193 0.000 2.345 84 E HA 0.442 nan 4.350 nan 0.000 0.259 84 E C -1.288 175.407 176.600 0.159 0.000 1.117 84 E CA -0.431 56.057 56.400 0.146 0.000 0.913 84 E CB 1.248 30.999 29.700 0.085 0.000 1.057 84 E HN 0.567 9.008 8.360 0.135 0.000 0.432 85 V N 0.313 120.299 119.914 0.120 0.000 2.427 85 V HA 0.199 nan 4.120 nan 0.000 0.286 85 V C -1.304 174.827 176.094 0.062 0.000 1.034 85 V CA -0.927 61.427 62.300 0.090 0.000 0.893 85 V CB 0.046 31.916 31.823 0.079 0.000 0.982 85 V HN 0.181 8.436 8.190 0.109 0.000 0.452 86 K N 6.261 126.690 120.400 0.048 0.000 2.128 86 K HA -0.040 nan 4.320 nan 0.000 0.202 86 K C 0.152 176.764 176.600 0.020 0.000 1.050 86 K CA 1.426 57.733 56.287 0.033 0.000 0.966 86 K CB 1.770 34.287 32.500 0.029 0.000 0.759 86 K HN 0.870 9.044 8.250 0.047 0.105 0.454 87 E N -2.506 117.701 120.200 0.012 0.000 2.390 87 E HA 0.134 nan 4.350 nan 0.000 0.280 87 E C -2.587 174.011 176.600 -0.002 0.000 0.992 87 E CA -0.839 55.562 56.400 0.003 0.000 0.790 87 E CB 3.223 32.919 29.700 -0.006 0.000 1.248 87 E HN -0.593 7.774 8.360 0.012 0.000 0.447 88 I N 2.303 122.871 120.570 -0.002 0.000 2.418 88 I HA 0.434 nan 4.170 nan 0.000 0.287 88 I C -0.548 175.562 176.117 -0.011 0.000 1.008 88 I CA -1.290 60.008 61.300 -0.003 0.000 1.104 88 I CB 1.723 39.728 38.000 0.008 0.000 1.264 88 I HN 0.517 8.726 8.210 -0.001 0.000 0.438 89 L N 8.288 129.501 121.223 -0.017 0.000 2.321 89 L HA 0.339 nan 4.340 nan 0.000 0.272 89 L C -0.234 176.633 176.870 -0.004 0.000 1.050 89 L CA -1.200 53.624 54.840 -0.028 0.000 0.893 89 L CB -1.159 40.863 42.059 -0.061 0.000 1.272 89 L HN 0.970 9.190 8.230 -0.017 0.000 0.435 90 Q N 4.319 124.120 119.800 0.003 0.000 2.135 90 Q HA -0.326 nan 4.340 nan 0.000 0.204 90 Q C -1.229 174.797 176.000 0.044 0.000 0.981 90 Q CA 2.693 58.508 55.803 0.019 0.000 0.856 90 Q CB 0.556 29.299 28.738 0.008 0.000 0.902 90 Q HN 0.157 8.424 8.270 -0.004 0.000 0.425 91 E N -6.403 113.819 120.200 0.037 0.000 2.321 91 E HA 0.079 nan 4.350 nan 0.000 0.281 91 E C 0.512 177.131 176.600 0.031 0.000 0.910 91 E CA -1.999 54.446 56.400 0.075 0.000 0.770 91 E CB 1.574 31.313 29.700 0.065 0.000 1.225 91 E HN -0.756 7.609 8.360 0.008 0.000 0.417 92 F N 1.722 121.673 119.950 0.002 0.000 3.109 92 F HA -0.498 nan 4.527 nan 0.000 0.274 92 F C -0.054 175.843 175.800 0.162 0.000 0.894 92 F CA 1.698 59.724 58.000 0.044 0.000 0.859 92 F CB -1.334 37.683 39.000 0.027 0.000 1.125 92 F HN 1.180 9.588 8.300 0.179 0.000 0.494 93 G N -4.469 104.473 108.800 0.235 0.000 2.742 93 G HA2 -0.210 nan 3.960 nan 0.000 0.686 93 G HA3 -0.210 nan 3.960 nan 0.000 0.686 93 G C -1.597 173.386 174.900 0.139 0.000 1.220 93 G CA -1.092 44.109 45.100 0.169 0.000 0.783 93 G HN -0.742 7.526 8.290 0.168 0.123 0.646 101 V N 2.862 122.846 119.914 0.116 0.000 2.370 101 V HA 0.098 nan 4.120 nan 0.000 0.279 101 V C -0.727 175.423 176.094 0.093 0.000 1.029 101 V CA -0.895 61.471 62.300 0.110 0.000 0.870 101 V CB 0.601 32.518 31.823 0.156 0.000 0.984 101 V HN -0.243 7.864 8.190 0.136 0.165 0.451 102 D N 8.642 129.089 120.400 0.078 0.000 2.885 102 D HA -0.016 nan 4.640 nan 0.000 0.234 102 D C -1.456 174.860 176.300 0.028 0.000 1.129 102 D CA -0.013 54.042 54.000 0.092 0.000 0.991 102 D CB -1.404 39.491 40.800 0.158 0.000 1.137 102 D HN 0.343 8.765 8.370 0.087 0.000 0.459 103 L N -1.254 119.979 121.223 0.017 0.000 2.409 103 L HA 0.463 nan 4.340 nan 0.000 0.262 103 L C -2.220 174.752 176.870 0.169 0.000 0.992 103 L CA -1.037 53.788 54.840 -0.025 0.000 0.817 103 L CB 4.264 46.095 42.059 -0.381 0.000 1.350 103 L HN -0.510 7.699 8.230 0.080 0.068 0.411 104 A N 0.117 123.026 122.820 0.148 0.000 2.556 104 A HA 0.927 nan 4.320 nan 0.000 0.294 104 A C -2.638 175.023 177.584 0.129 0.000 1.091 104 A CA -1.472 50.657 52.037 0.153 0.000 0.704 104 A CB 3.896 22.935 19.000 0.066 0.000 1.300 104 A HN 0.841 8.948 8.150 0.079 0.090 0.406 105 L N -0.441 120.826 121.223 0.075 0.000 2.341 105 L HA 0.813 nan 4.340 nan 0.000 0.278 105 L C -1.412 175.444 176.870 -0.023 0.000 1.005 105 L CA -1.224 53.628 54.840 0.019 0.000 0.818 105 L CB 2.759 44.809 42.059 -0.015 0.000 1.259 105 L HN 0.366 8.626 8.230 0.051 0.000 0.418 106 I N 2.720 123.255 120.570 -0.058 0.000 2.389 106 I HA 0.485 nan 4.170 nan 0.000 0.288 106 I C -1.484 174.581 176.117 -0.087 0.000 0.999 106 I CA -1.095 60.166 61.300 -0.066 0.000 1.129 106 I CB 2.058 40.010 38.000 -0.080 0.000 1.288 106 I HN 0.972 9.135 8.210 -0.079 0.000 0.444 107 R N 6.397 126.866 120.500 -0.052 0.000 2.229 107 R HA 0.596 nan 4.340 nan 0.000 0.328 107 R C -0.955 175.334 176.300 -0.019 0.000 1.009 107 R CA -0.990 55.083 56.100 -0.046 0.000 0.864 107 R CB 0.915 31.196 30.300 -0.031 0.000 1.085 107 R HN 0.765 9.015 8.270 -0.033 0.000 0.453 108 L N 4.936 126.146 121.223 -0.023 0.000 2.399 108 L HA 0.444 nan 4.340 nan 0.000 0.265 108 L C -0.360 176.559 176.870 0.082 0.000 1.089 108 L CA -0.523 54.343 54.840 0.044 0.000 0.802 108 L CB 0.622 42.693 42.059 0.020 0.000 1.180 108 L HN 0.591 8.676 8.230 -0.057 0.111 0.454 109 K N -0.519 119.970 120.400 0.148 0.000 2.106 109 K HA 0.274 nan 4.320 nan 0.000 0.246 109 K C 0.281 177.018 176.600 0.229 0.000 0.987 109 K CA -1.011 55.358 56.287 0.137 0.000 0.904 109 K CB 1.646 34.211 32.500 0.108 0.000 1.071 109 K HN -0.024 8.340 8.250 0.190 0.000 0.453 110 V N 0.382 120.347 119.914 0.086 0.000 3.077 110 V HA -0.280 nan 4.120 nan 0.000 0.266 110 V C 1.211 177.415 176.094 0.183 0.000 1.642 110 V CA 0.790 63.157 62.300 0.111 0.000 1.566 110 V CB -0.944 30.944 31.823 0.109 0.000 0.850 110 V HN 0.485 8.722 8.190 0.079 0.000 0.483 111 S N 5.806 121.587 115.700 0.135 0.000 2.580 111 S HA 0.118 nan 4.470 nan 0.000 0.274 111 S C 1.013 175.657 174.600 0.073 0.000 1.329 111 S CA -0.610 57.662 58.200 0.119 0.000 1.036 111 S CB 1.135 64.361 63.200 0.042 0.000 0.919 111 S HN 0.217 8.582 8.310 0.092 0.000 0.515 112 L N 5.226 126.389 121.223 -0.099 0.000 2.079 112 L HA -0.206 nan 4.340 nan 0.000 0.210 112 L C 0.925 177.717 176.870 -0.130 0.000 1.081 112 L CA 2.201 56.893 54.840 -0.246 0.000 0.752 112 L CB 0.109 41.781 42.059 -0.645 0.000 0.896 112 L HN 0.575 8.703 8.230 -0.170 0.000 0.433 113 G N -2.964 105.774 108.800 -0.103 0.000 2.535 113 G HA2 -0.294 nan 3.960 nan 0.000 0.218 113 G HA3 -0.294 nan 3.960 nan 0.000 0.218 113 G C 0.261 175.137 174.900 -0.039 0.000 1.122 113 G CA 1.694 46.752 45.100 -0.071 0.000 0.769 113 G HN 0.013 8.228 8.290 -0.111 0.008 0.549 114 D N -0.820 119.572 120.400 -0.014 0.000 2.360 114 D HA 0.108 nan 4.640 nan 0.000 0.210 114 D C 0.038 176.348 176.300 0.017 0.000 1.047 114 D CA 0.495 54.499 54.000 0.008 0.000 0.854 114 D CB 0.865 41.681 40.800 0.027 0.000 0.936 114 D HN -0.270 7.908 8.370 -0.007 0.188 0.514 119 S N 2.524 118.184 115.700 -0.067 0.000 2.545 119 S HA 0.271 nan 4.470 nan 0.000 0.275 119 S C -1.811 172.765 174.600 -0.039 0.000 1.299 119 S CA -0.557 57.618 58.200 -0.043 0.000 1.048 119 S CB 0.466 63.651 63.200 -0.026 0.000 0.938 119 S HN -0.030 8.241 8.310 -0.065 0.000 0.496 120 P HA 0.000 nan 4.420 nan 0.000 0.272 120 P C -1.671 175.640 177.300 0.017 0.000 1.240 120 P CA -0.558 62.535 63.100 -0.013 0.000 0.791 120 P CB 0.671 32.359 31.700 -0.020 0.000 0.978 121 A N 0.159 123.013 122.820 0.056 0.000 2.477 121 A HA -0.013 nan 4.320 nan 0.000 0.246 121 A C -1.034 176.597 177.584 0.078 0.000 1.078 121 A CA -0.055 52.055 52.037 0.121 0.000 0.770 121 A CB 0.485 19.626 19.000 0.236 0.000 1.011 121 A HN 0.358 8.540 8.150 0.054 0.000 0.494 122 K N 4.285 124.735 120.400 0.084 0.000 2.349 122 K HA 0.043 nan 4.320 nan 0.000 0.288 122 K C -0.891 175.731 176.600 0.036 0.000 1.058 122 K CA -0.558 55.757 56.287 0.046 0.000 0.953 122 K CB 0.919 33.443 32.500 0.039 0.000 0.997 122 K HN 0.202 8.518 8.250 0.111 0.000 0.477 123 I N 6.881 127.453 120.570 0.004 0.000 2.352 123 I HA 0.139 nan 4.170 nan 0.000 0.290 123 I C -0.511 175.593 176.117 -0.021 0.000 1.036 123 I CA -0.221 61.064 61.300 -0.024 0.000 1.336 123 I CB 0.614 38.597 38.000 -0.030 0.000 1.407 123 I HN 0.470 8.682 8.210 0.004 0.000 0.497 124 G N 6.013 114.791 108.800 -0.036 0.000 3.075 124 G HA2 0.273 nan 3.960 nan 0.000 0.156 124 G HA3 0.273 nan 3.960 nan 0.000 0.156 124 G C -2.142 172.738 174.900 -0.034 0.000 1.403 124 G CA -1.385 43.700 45.100 -0.026 0.000 1.033 124 G HN 0.309 8.457 8.290 -0.061 0.105 0.589 125 T N -0.344 114.190 114.554 -0.033 0.000 2.982 125 T HA 0.449 nan 4.350 nan 0.000 0.321 125 T C -0.754 173.926 174.700 -0.033 0.000 1.229 125 T CA -1.116 60.966 62.100 -0.030 0.000 1.044 125 T CB 1.847 70.707 68.868 -0.013 0.000 1.184 125 T HN -0.077 8.146 8.240 -0.030 0.000 0.477 129 D N -0.466 119.936 120.400 0.002 0.000 2.339 129 D HA 0.078 nan 4.640 nan 0.000 0.217 129 D C 0.491 176.796 176.300 0.009 0.000 1.050 129 D CA 0.605 54.609 54.000 0.006 0.000 0.856 129 D CB 0.945 41.748 40.800 0.004 0.000 0.922 129 D HN 0.007 8.339 8.370 -0.003 0.036 0.518 130 L N 0.084 121.311 121.223 0.007 0.000 2.426 130 L HA -0.079 nan 4.340 nan 0.000 0.271 130 L C -0.067 176.818 176.870 0.025 0.000 1.169 130 L CA 0.488 55.335 54.840 0.012 0.000 0.836 130 L CB 0.507 42.569 42.059 0.005 0.000 1.112 130 L HN -0.406 7.651 8.230 0.003 0.175 0.465 131 K N 2.365 122.784 120.400 0.033 0.000 2.395 131 K HA 0.265 nan 4.320 nan 0.000 0.247 131 K C -1.433 175.202 176.600 0.057 0.000 0.973 131 K CA -2.859 53.453 56.287 0.041 0.000 0.828 131 K CB 2.704 35.226 32.500 0.037 0.000 1.272 131 K HN -0.075 8.464 8.250 0.032 -0.269 0.439 132 D N -0.243 120.197 120.400 0.066 0.000 2.455 132 D HA -0.236 nan 4.640 nan 0.000 0.241 132 D C 0.704 177.058 176.300 0.090 0.000 1.138 132 D CA 2.366 56.419 54.000 0.088 0.000 0.877 132 D CB -0.178 40.675 40.800 0.089 0.000 1.187 132 D HN -0.201 8.204 8.370 0.058 0.000 0.451 133 G N 3.896 112.766 108.800 0.116 0.000 2.217 133 G HA2 -0.507 nan 3.960 nan 0.000 0.246 133 G HA3 -0.507 nan 3.960 nan 0.000 0.246 133 G C -0.265 174.691 174.900 0.094 0.000 0.990 133 G CA -0.115 45.050 45.100 0.109 0.000 0.627 133 G HN 0.463 8.716 8.290 0.143 0.123 0.522 134 D N 2.380 122.829 120.400 0.081 0.000 2.455 134 D HA -0.009 nan 4.640 nan 0.000 0.241 134 D C -1.080 175.261 176.300 0.068 0.000 1.138 134 D CA 1.442 55.479 54.000 0.062 0.000 0.877 134 D CB 0.692 41.518 40.800 0.043 0.000 1.187 134 D HN -0.493 7.842 8.370 0.082 0.084 0.451 135 K N 1.695 122.130 120.400 0.058 0.000 2.235 135 K HA 0.669 nan 4.320 nan 0.000 0.266 135 K C -0.814 175.806 176.600 0.034 0.000 0.980 135 K CA -0.707 55.616 56.287 0.060 0.000 0.849 135 K CB 1.371 33.913 32.500 0.071 0.000 1.098 135 K HN 0.060 8.340 8.250 0.051 0.000 0.445 136 L N 1.020 122.250 121.223 0.013 0.000 2.250 136 L HA 0.607 nan 4.340 nan 0.000 0.252 136 L C -1.242 175.634 176.870 0.010 0.000 1.054 136 L CA -1.842 52.995 54.840 -0.005 0.000 0.856 136 L CB 4.166 46.188 42.059 -0.062 0.000 1.443 136 L HN 0.494 8.732 8.230 0.013 0.000 0.427 137 E N -0.892 119.329 120.200 0.035 0.000 2.145 137 E HA 0.594 nan 4.350 nan 0.000 0.270 137 E C -1.850 174.804 176.600 0.089 0.000 0.906 137 E CA -1.392 55.050 56.400 0.071 0.000 0.761 137 E CB 1.993 31.744 29.700 0.085 0.000 1.116 137 E HN -0.009 8.380 8.360 0.048 0.000 0.408 138 L N 6.035 127.296 121.223 0.064 0.000 2.282 138 L HA 0.736 nan 4.340 nan 0.000 0.288 138 L C -2.170 174.782 176.870 0.137 0.000 1.033 138 L CA -0.817 54.061 54.840 0.063 0.000 0.807 138 L CB 2.023 44.074 42.059 -0.014 0.000 1.209 138 L HN 0.782 9.050 8.230 0.064 0.000 0.423 139 I N 5.141 125.824 120.570 0.188 0.000 2.466 139 I HA 0.719 nan 4.170 nan 0.000 0.289 139 I C -1.851 174.370 176.117 0.174 0.000 1.026 139 I CA -1.415 59.995 61.300 0.183 0.000 1.078 139 I CB 1.921 40.032 38.000 0.184 0.000 1.249 139 I HN 0.816 9.157 8.210 0.218 0.000 0.429 140 G N 4.503 113.370 108.800 0.113 0.000 2.500 140 G HA2 0.482 nan 3.960 nan 0.000 0.299 140 G HA3 0.482 nan 3.960 nan 0.000 0.299 140 G C -3.093 171.801 174.900 -0.010 0.000 1.242 140 G CA 0.760 45.941 45.100 0.134 0.000 0.859 140 G HN 0.270 8.611 8.290 0.086 0.000 0.481 141 Y N -1.513 118.923 120.300 0.225 0.000 2.712 141 Y HA 0.435 nan 4.550 nan 0.000 0.328 141 Y C -1.513 174.547 175.900 0.266 0.000 0.995 141 Y CA -3.438 54.813 58.100 0.251 0.000 1.283 141 Y CB 1.617 40.215 38.460 0.231 0.000 1.092 141 Y HN -0.019 8.509 8.280 0.413 0.000 0.519 142 P HA 0.102 nan 4.420 nan 0.000 0.241 142 P C -0.194 177.297 177.300 0.318 0.000 1.760 142 P CA -0.548 62.721 63.100 0.283 0.000 1.081 142 P CB -1.672 30.186 31.700 0.264 0.000 1.975 143 F N 4.198 124.273 119.950 0.209 0.000 2.063 143 F HA -0.536 nan 4.527 nan 0.000 0.298 143 F C 0.169 176.053 175.800 0.141 0.000 1.105 143 F CA 3.953 62.059 58.000 0.176 0.000 1.215 143 F CB -0.002 39.086 39.000 0.147 0.000 0.972 143 F HN 0.183 8.735 8.300 0.505 0.052 0.483 144 D N -3.840 116.731 120.400 0.285 0.000 2.263 144 D HA -0.254 nan 4.640 nan 0.000 0.208 144 D C -0.266 176.092 176.300 0.098 0.000 0.971 144 D CA 2.158 56.257 54.000 0.166 0.000 0.867 144 D CB -0.127 40.802 40.800 0.214 0.000 0.929 144 D HN 0.042 8.655 8.370 0.404 0.000 0.492 152 V N 1.759 121.581 119.914 -0.154 0.000 2.572 152 V HA -0.138 nan 4.120 nan 0.000 0.291 152 V C -0.167 176.001 176.094 0.124 0.000 1.039 152 V CA 0.338 62.578 62.300 -0.101 0.000 1.055 152 V CB 0.097 31.808 31.823 -0.187 0.000 0.969 152 V HN 0.411 8.493 8.190 -0.179 0.000 0.482 153 N N 1.744 120.607 118.700 0.270 0.000 2.727 153 N HA -0.411 nan 4.740 nan 0.000 0.249 153 N C -1.591 174.162 175.510 0.405 0.000 1.048 153 N CA 1.428 54.657 53.050 0.297 0.000 0.714 153 N CB -1.788 36.769 38.487 0.116 0.000 0.959 153 N HN 0.437 9.030 8.380 0.355 0.000 0.544 154 Q N -3.410 116.669 119.800 0.464 0.000 2.337 154 Q HA 0.250 nan 4.340 nan 0.000 0.264 154 Q C -1.316 174.752 176.000 0.113 0.000 1.007 154 Q CA -1.940 54.024 55.803 0.269 0.000 0.727 154 Q CB 3.070 31.958 28.738 0.250 0.000 1.256 154 Q HN -0.645 7.931 8.270 0.509 0.000 0.467 155 M N 5.884 125.303 119.600 -0.302 0.000 2.252 155 M HA -0.093 nan 4.480 nan 0.000 0.348 155 M C -1.416 174.658 176.300 -0.376 0.000 1.334 155 M CA 1.084 56.018 55.300 -0.610 0.000 1.071 155 M CB 0.650 32.910 32.600 -0.567 0.000 1.763 155 M HN 0.667 8.870 8.290 -0.145 0.000 0.452 156 H N 5.518 124.438 119.070 -0.249 0.000 2.821 156 H HA 0.833 nan 4.556 nan 0.000 0.373 156 H C -2.024 173.244 175.328 -0.101 0.000 1.165 156 H CA -0.759 55.146 56.048 -0.238 0.000 1.154 156 H CB 4.187 33.744 29.762 -0.341 0.000 1.765 156 H HN 0.784 9.022 8.280 -0.069 0.000 0.549 157 R N -0.248 120.251 120.500 -0.002 0.000 2.514 157 R HA 0.698 nan 4.340 nan 0.000 0.301 157 R C -1.124 175.281 176.300 0.175 0.000 0.962 157 R CA -1.791 54.371 56.100 0.103 0.000 0.882 157 R CB 1.858 32.222 30.300 0.106 0.000 1.143 157 R HN 0.803 8.986 8.270 -0.144 0.000 0.452 158 S N 2.370 118.208 115.700 0.230 0.000 2.561 158 S HA 0.359 nan 4.470 nan 0.000 0.303 158 S C -2.056 172.645 174.600 0.168 0.000 1.110 158 S CA -0.900 57.473 58.200 0.288 0.000 1.034 158 S CB 2.522 65.896 63.200 0.290 0.000 1.010 158 S HN 0.884 9.303 8.310 0.182 0.000 0.482 159 E N 6.727 127.034 120.200 0.177 0.000 2.316 159 E HA 0.478 nan 4.350 nan 0.000 0.275 159 E C -1.028 175.647 176.600 0.126 0.000 1.029 159 E CA -0.323 56.159 56.400 0.137 0.000 0.871 159 E CB 1.285 31.075 29.700 0.150 0.000 1.022 159 E HN -0.079 8.413 8.360 0.221 0.000 0.418 160 I N -0.387 120.222 120.570 0.066 0.000 2.797 160 I HA 0.788 nan 4.170 nan 0.000 0.307 160 I C -2.041 174.143 176.117 0.112 0.000 1.033 160 I CA -2.437 58.900 61.300 0.062 0.000 1.071 160 I CB 3.346 41.288 38.000 -0.096 0.000 1.255 160 I HN 0.407 8.641 8.210 0.040 0.000 0.445 161 E N 2.603 122.934 120.200 0.217 0.000 2.216 161 E HA 0.557 nan 4.350 nan 0.000 0.260 161 E C -0.959 175.826 176.600 0.309 0.000 0.880 161 E CA -1.982 54.565 56.400 0.245 0.000 0.765 161 E CB 3.360 33.233 29.700 0.289 0.000 1.174 161 E HN 0.095 8.620 8.360 0.275 0.000 0.417 162 L N 6.306 127.658 121.223 0.215 0.000 2.461 162 L HA 0.312 nan 4.340 nan 0.000 0.272 162 L C -1.069 175.935 176.870 0.224 0.000 1.197 162 L CA 0.478 55.446 54.840 0.213 0.000 0.836 162 L CB 0.084 42.222 42.059 0.132 0.000 1.105 162 L HN 0.818 9.139 8.230 0.152 0.000 0.477 163 T N 2.275 116.941 114.554 0.186 0.000 2.889 163 T HA 0.432 nan 4.350 nan 0.000 0.315 163 T C -1.541 173.239 174.700 0.134 0.000 1.291 163 T CA -0.466 61.745 62.100 0.185 0.000 1.028 163 T CB 2.481 71.502 68.868 0.255 0.000 1.235 163 T HN 0.202 8.538 8.240 0.159 0.000 0.491 164 T N 2.311 116.953 114.554 0.147 0.000 3.290 164 T HA -0.364 nan 4.350 nan 0.000 0.422 164 T C 1.349 176.112 174.700 0.104 0.000 0.771 164 T CA 1.044 63.220 62.100 0.128 0.000 2.100 164 T CB -2.367 66.603 68.868 0.171 0.000 1.676 164 T HN 0.272 8.684 8.240 0.157 -0.078 0.613 165 L N -1.315 119.961 121.223 0.088 0.000 2.549 165 L HA -0.197 nan 4.340 nan 0.000 0.229 165 L C 0.517 177.424 176.870 0.062 0.000 1.158 165 L CA 1.205 56.090 54.840 0.075 0.000 0.842 165 L CB -0.529 41.569 42.059 0.064 0.000 0.952 165 L HN -0.543 8.120 8.230 0.087 -0.381 0.452 180 G N -1.381 107.480 108.800 0.101 0.000 2.566 180 G HA2 -0.241 nan 3.960 nan 0.000 0.599 180 G HA3 -0.241 nan 3.960 nan 0.000 0.599 180 G C -2.164 172.794 174.900 0.097 0.000 1.292 180 G CA -0.610 44.566 45.100 0.127 0.000 0.922 180 G HN -0.516 7.657 8.290 0.077 0.164 0.514 181 L N 2.036 123.283 121.223 0.040 0.000 2.462 181 L HA 0.051 nan 4.340 nan 0.000 0.283 181 L C -1.244 175.675 176.870 0.082 0.000 1.166 181 L CA -0.431 54.442 54.840 0.054 0.000 0.964 181 L CB -0.310 41.746 42.059 -0.005 0.000 1.294 181 L HN 0.350 8.575 8.230 -0.009 0.000 0.449 182 R N 3.967 124.521 120.500 0.090 0.000 2.732 182 R HA 0.820 nan 4.340 nan 0.000 0.278 182 R C -1.707 174.592 176.300 -0.002 0.000 0.976 182 R CA -1.526 54.509 56.100 -0.108 0.000 0.963 182 R CB 3.252 33.462 30.300 -0.149 0.000 1.150 182 R HN -0.281 8.053 8.270 0.107 0.000 0.478 183 Y N -4.176 116.047 120.300 -0.128 0.000 2.662 183 Y HA 0.471 nan 4.550 nan 0.000 0.334 183 Y C -2.490 173.334 175.900 -0.127 0.000 1.185 183 Y CA -1.703 56.346 58.100 -0.085 0.000 1.074 183 Y CB 1.296 39.759 38.460 0.006 0.000 1.330 183 Y HN 0.091 7.925 8.280 -0.743 0.000 0.458 189 F N 0.551 120.195 119.950 -0.509 0.000 2.411 189 F HA 0.202 nan 4.527 nan 0.000 0.355 189 F C -0.949 174.637 175.800 -0.356 0.000 1.117 189 F CA -0.476 57.174 58.000 -0.583 0.000 1.139 189 F CB 0.859 39.388 39.000 -0.786 0.000 1.120 189 F HN 0.058 8.301 8.300 -0.095 0.000 0.493 190 T N 4.443 118.412 114.554 -0.975 0.000 2.843 190 T HA 0.575 nan 4.350 nan 0.000 0.302 190 T C -2.221 172.072 174.700 -0.679 0.000 1.232 190 T CA -1.272 60.393 62.100 -0.725 0.000 1.009 190 T CB 3.636 72.232 68.868 -0.453 0.000 1.254 190 T HN 0.191 7.969 8.240 -0.770 0.000 0.504 191 V N -5.722 113.972 119.914 -0.368 0.000 3.141 191 V HA 0.745 nan 4.120 nan 0.000 0.312 191 V C -1.250 174.876 176.094 0.053 0.000 1.157 191 V CA -3.247 58.969 62.300 -0.139 0.000 1.041 191 V CB 0.426 32.205 31.823 -0.074 0.000 1.071 191 V HN 0.182 8.501 8.190 -0.273 -0.294 0.441 192 P HA -0.271 nan 4.420 nan 0.000 0.216 192 P C 1.421 178.835 177.300 0.190 0.000 1.154 192 P CA 3.624 66.821 63.100 0.163 0.000 0.865 192 P CB 0.177 31.961 31.700 0.140 0.000 0.789 193 G N -4.238 104.686 108.800 0.207 0.000 2.479 193 G HA2 -0.292 nan 3.960 nan 0.000 0.220 193 G HA3 -0.292 nan 3.960 nan 0.000 0.220 193 G C 0.716 175.762 174.900 0.244 0.000 1.115 193 G CA 1.562 46.802 45.100 0.234 0.000 0.757 193 G HN -0.212 8.433 8.290 0.225 -0.220 0.560 194 N N 0.007 118.838 118.700 0.219 0.000 2.550 194 N HA -0.182 nan 4.740 nan 0.000 0.186 194 N C 0.008 175.733 175.510 0.358 0.000 1.110 194 N CA 1.595 54.776 53.050 0.217 0.000 0.912 194 N CB 0.450 38.945 38.487 0.013 0.000 0.968 194 N HN -0.169 8.152 8.380 0.181 0.167 0.448 195 S N 0.772 116.683 115.700 0.352 0.000 2.596 195 S HA -0.461 nan 4.470 nan 0.000 0.298 195 S C 0.336 175.054 174.600 0.198 0.000 1.255 195 S CA 2.928 61.310 58.200 0.303 0.000 1.083 195 S CB -0.197 63.150 63.200 0.245 0.000 0.837 195 S HN -0.403 8.022 8.310 0.297 0.064 0.499 196 G N 5.776 114.678 108.800 0.171 0.000 2.176 196 G HA2 -0.374 nan 3.960 nan 0.000 0.232 196 G HA3 -0.374 nan 3.960 nan 0.000 0.232 196 G C -0.252 174.747 174.900 0.165 0.000 0.986 196 G CA -0.188 44.985 45.100 0.122 0.000 0.643 196 G HN 0.608 9.044 8.290 0.181 -0.038 0.522 197 S N 2.209 118.042 115.700 0.220 0.000 2.562 197 S HA 0.070 nan 4.470 nan 0.000 0.281 197 S C 0.155 174.827 174.600 0.120 0.000 1.333 197 S CA 1.351 59.671 58.200 0.199 0.000 1.052 197 S CB 0.786 64.097 63.200 0.184 0.000 0.884 197 S HN -0.213 8.211 8.310 0.284 0.056 0.506 198 G N 1.193 110.061 108.800 0.113 0.000 2.395 198 G HA2 0.494 nan 3.960 nan 0.000 0.283 198 G HA3 0.494 nan 3.960 nan 0.000 0.283 198 G C -2.405 172.401 174.900 -0.156 0.000 1.178 198 G CA -1.017 44.026 45.100 -0.095 0.000 0.837 198 G HN -0.057 8.357 8.290 0.207 0.000 0.518 199 I N 3.704 124.038 120.570 -0.392 0.000 2.355 199 I HA 0.613 nan 4.170 nan 0.000 0.288 199 I C -1.692 174.156 176.117 -0.448 0.000 0.999 199 I CA -0.774 60.357 61.300 -0.281 0.000 1.163 199 I CB 1.207 39.044 38.000 -0.271 0.000 1.316 199 I HN 0.391 8.319 8.210 -0.471 0.000 0.454 200 F N 6.379 126.273 119.950 -0.092 0.000 2.522 200 F HA 0.609 nan 4.527 nan 0.000 0.324 200 F C -1.227 174.527 175.800 -0.076 0.000 1.077 200 F CA -1.837 56.110 58.000 -0.088 0.000 0.944 200 F CB 2.848 41.781 39.000 -0.111 0.000 1.175 200 F HN 0.939 9.360 8.300 0.201 0.000 0.468 201 N N 0.637 119.408 118.700 0.117 0.000 2.448 201 N HA 0.196 nan 4.740 nan 0.000 0.274 201 N C 0.201 175.747 175.510 0.060 0.000 1.239 201 N CA -1.237 51.847 53.050 0.056 0.000 0.982 201 N CB 0.605 39.107 38.487 0.024 0.000 1.199 201 N HN 0.296 8.754 8.380 0.130 0.000 0.576 207 G N 0.285 109.105 108.800 0.033 0.000 2.137 207 G HA2 -0.462 nan 3.960 nan 0.000 0.237 207 G HA3 -0.462 nan 3.960 nan 0.000 0.237 207 G C -0.858 174.153 174.900 0.186 0.000 1.002 207 G CA 0.381 45.497 45.100 0.026 0.000 0.702 207 G HN -0.040 8.150 8.290 0.045 0.128 0.515 208 E N -0.678 119.635 120.200 0.189 0.000 2.216 208 E HA 0.235 nan 4.350 nan 0.000 0.279 208 E C -1.368 175.287 176.600 0.091 0.000 0.997 208 E CA -1.510 54.978 56.400 0.147 0.000 0.817 208 E CB 1.857 31.587 29.700 0.049 0.000 1.096 208 E HN -0.380 8.348 8.360 0.134 -0.288 0.393 209 L N 4.833 126.014 121.223 -0.070 0.000 2.361 209 L HA 0.140 nan 4.340 nan 0.000 0.278 209 L C -0.384 176.322 176.870 -0.273 0.000 1.113 209 L CA 0.822 55.380 54.840 -0.469 0.000 0.849 209 L CB 0.552 42.355 42.059 -0.426 0.000 1.155 209 L HN 0.521 8.767 8.230 0.026 0.000 0.452 210 V N 1.427 121.167 119.914 -0.289 0.000 3.604 210 V HA 0.632 nan 4.120 nan 0.000 0.277 210 V C -1.026 174.956 176.094 -0.187 0.000 1.399 210 V CA -1.277 60.915 62.300 -0.180 0.000 1.034 210 V CB 0.932 32.681 31.823 -0.123 0.000 0.824 210 V HN 0.948 8.904 8.190 -0.391 0.000 0.439 211 G N -1.520 107.132 108.800 -0.246 0.000 2.559 211 G HA2 0.597 nan 3.960 nan 0.000 0.291 211 G HA3 0.597 nan 3.960 nan 0.000 0.291 211 G C -3.410 171.366 174.900 -0.208 0.000 1.424 211 G CA 0.581 45.558 45.100 -0.205 0.000 0.786 211 G HN -0.735 7.355 8.290 -0.334 0.000 0.485 212 I N -1.408 119.073 120.570 -0.148 0.000 2.499 212 I HA 0.602 nan 4.170 nan 0.000 0.288 212 I C -1.537 174.576 176.117 -0.007 0.000 1.048 212 I CA -2.617 58.633 61.300 -0.084 0.000 1.062 212 I CB 3.425 41.363 38.000 -0.103 0.000 1.238 212 I HN 0.296 8.414 8.210 -0.153 0.000 0.426 213 H N 8.653 127.729 119.070 0.011 0.000 2.815 213 H HA 0.018 nan 4.556 nan 0.000 0.350 213 H C -0.897 174.489 175.328 0.097 0.000 1.080 213 H CA 1.211 57.324 56.048 0.108 0.000 1.433 213 H CB 1.724 31.582 29.762 0.160 0.000 1.432 213 H HN 0.554 8.831 8.280 0.172 0.106 0.592 214 S N 5.136 120.481 115.700 -0.592 0.000 3.142 214 S HA 0.283 nan 4.470 nan 0.000 0.223 214 S C -1.340 173.078 174.600 -0.303 0.000 0.939 214 S CA -0.083 57.968 58.200 -0.248 0.000 0.826 214 S CB 2.027 65.207 63.200 -0.033 0.000 0.823 214 S HN 0.399 8.262 8.310 -0.744 0.000 0.612 215 S N -2.242 113.241 115.700 -0.362 0.000 2.761 215 S HA 0.181 nan 4.470 nan 0.000 0.290 215 S C -2.441 172.141 174.600 -0.030 0.000 1.222 215 S CA -0.209 57.913 58.200 -0.130 0.000 0.954 215 S CB 1.359 64.501 63.200 -0.097 0.000 1.281 215 S HN -0.388 7.746 8.310 -0.293 0.000 0.527 216 K N -0.493 119.907 120.400 0.000 0.000 2.182 216 K HA 0.673 nan 4.320 nan 0.000 0.262 216 K C -1.152 175.391 176.600 -0.094 0.000 0.957 216 K CA -1.083 55.195 56.287 -0.016 0.000 0.842 216 K CB 2.063 34.578 32.500 0.025 0.000 1.099 216 K HN -0.168 8.076 8.250 -0.010 0.000 0.438 217 V N -0.377 119.450 119.914 -0.144 0.000 3.074 217 V HA 0.625 nan 4.120 nan 0.000 0.314 217 V C -1.903 174.089 176.094 -0.171 0.000 1.117 217 V CA -3.117 59.073 62.300 -0.183 0.000 1.014 217 V CB 3.439 35.099 31.823 -0.271 0.000 1.057 217 V HN 0.556 8.654 8.190 -0.155 0.000 0.438 218 S N -1.778 113.837 115.700 -0.141 0.000 2.568 218 S HA 0.115 nan 4.470 nan 0.000 0.282 218 S C -1.241 173.338 174.600 -0.036 0.000 1.338 218 S CA 0.688 58.825 58.200 -0.105 0.000 1.045 218 S CB 0.443 63.586 63.200 -0.095 0.000 0.873 218 S HN 0.207 8.429 8.310 -0.146 0.000 0.516 219 H N 4.300 123.268 119.070 -0.171 0.000 2.856 219 H HA 0.246 nan 4.556 nan 0.000 0.355 219 H C 0.033 175.298 175.328 -0.105 0.000 1.079 219 H CA 0.006 55.956 56.048 -0.164 0.000 1.240 219 H CB 2.873 32.482 29.762 -0.255 0.000 1.701 219 H HN 0.249 8.421 8.280 -0.009 0.103 0.527 220 L N 0.931 121.898 121.223 -0.427 0.000 4.081 220 L HA -0.472 nan 4.340 nan 0.000 0.374 220 L C 1.002 177.796 176.870 -0.127 0.000 0.713 220 L CA 2.845 57.509 54.840 -0.294 0.000 2.809 220 L CB -1.627 40.271 42.059 -0.269 0.000 0.820 220 L HN 0.657 8.535 8.230 -0.587 0.000 0.697 221 R N 0.089 120.565 120.500 -0.040 0.000 2.193 221 R HA -0.090 nan 4.340 nan 0.000 0.213 221 R C 0.404 176.645 176.300 -0.098 0.000 1.055 221 R CA 0.785 56.846 56.100 -0.065 0.000 0.995 221 R CB 0.030 30.293 30.300 -0.061 0.000 0.893 221 R HN -0.041 8.208 8.270 -0.036 0.000 0.459 222 E N -1.433 118.689 120.200 -0.131 0.000 2.405 222 E HA 0.099 nan 4.350 nan 0.000 0.214 222 E C -1.321 174.934 176.600 -0.576 0.000 1.101 222 E CA -0.362 55.868 56.400 -0.284 0.000 1.254 222 E CB -1.071 28.455 29.700 -0.291 0.000 1.240 222 E HN 0.054 8.366 8.360 -0.079 0.000 0.439 223 H N -1.789 117.199 119.070 -0.137 0.000 3.046 223 H HA 0.210 nan 4.556 nan 0.000 0.363 223 H C -1.889 173.265 175.328 -0.290 0.000 1.203 223 H CA -0.364 55.555 56.048 -0.214 0.000 1.169 223 H CB 3.478 33.136 29.762 -0.175 0.000 1.851 223 H HN -0.897 7.242 8.280 -0.116 0.072 0.546 224 Q N 0.078 119.637 119.800 -0.401 0.000 2.496 224 Q HA 0.952 nan 4.340 nan 0.000 0.286 224 Q C -2.216 173.180 176.000 -1.007 0.000 1.103 224 Q CA -1.447 54.026 55.803 -0.551 0.000 0.813 224 Q CB 4.400 32.871 28.738 -0.446 0.000 1.444 224 Q HN 0.442 8.382 8.270 -0.550 0.000 0.443 225 I N -2.350 117.780 120.570 -0.733 0.000 2.984 225 I HA 0.261 nan 4.170 nan 0.000 0.303 225 I C -2.720 173.208 176.117 -0.314 0.000 1.381 225 I CA -1.929 58.936 61.300 -0.725 0.000 0.988 225 I CB 4.636 42.059 38.000 -0.963 0.000 1.307 225 I HN 0.337 8.277 8.210 -0.451 0.000 0.460 226 N N 3.194 121.747 118.700 -0.246 0.000 2.525 226 N HA 0.464 nan 4.740 nan 0.000 0.271 226 N C -1.801 173.374 175.510 -0.559 0.000 1.194 226 N CA 0.282 53.140 53.050 -0.321 0.000 0.964 226 N CB 1.240 39.438 38.487 -0.482 0.000 1.126 226 N HN -0.158 8.083 8.380 -0.231 0.000 0.452 227 Y N 3.574 123.588 120.300 -0.477 0.000 2.406 227 Y HA 0.419 nan 4.550 nan 0.000 0.340 227 Y C -2.418 173.362 175.900 -0.199 0.000 0.975 227 Y CA -1.543 56.347 58.100 -0.349 0.000 1.056 227 Y CB 3.947 42.268 38.460 -0.232 0.000 1.210 227 Y HN 0.891 9.086 8.280 -0.141 0.000 0.448 228 G N 3.487 111.883 108.800 -0.673 0.000 2.733 228 G HA2 0.612 nan 3.960 nan 0.000 0.288 228 G HA3 0.612 nan 3.960 nan 0.000 0.288 228 G C -2.403 172.098 174.900 -0.665 0.000 1.373 228 G CA -1.460 43.383 45.100 -0.427 0.000 0.895 228 G HN 0.247 8.137 8.290 -0.665 0.000 0.479 229 V N 0.003 119.692 119.914 -0.374 0.000 2.370 229 V HA 0.242 nan 4.120 nan 0.000 0.279 229 V C 0.059 176.036 176.094 -0.196 0.000 1.029 229 V CA -1.075 61.054 62.300 -0.286 0.000 0.870 229 V CB 1.122 32.816 31.823 -0.216 0.000 0.984 229 V HN 0.593 8.628 8.190 -0.259 0.000 0.451 230 G N 5.329 114.040 108.800 -0.148 0.000 2.476 230 G HA2 0.613 nan 3.960 nan 0.000 0.269 230 G HA3 0.613 nan 3.960 nan 0.000 0.269 230 G C -0.832 174.005 174.900 -0.105 0.000 1.195 230 G CA -1.225 43.810 45.100 -0.108 0.000 0.843 230 G HN 0.190 8.398 8.290 -0.138 0.000 0.545 231 I N 1.836 122.345 120.570 -0.102 0.000 2.353 231 I HA -0.086 nan 4.170 nan 0.000 0.293 231 I C 0.352 176.443 176.117 -0.044 0.000 0.992 231 I CA -0.475 60.770 61.300 -0.092 0.000 1.268 231 I CB 0.821 38.756 38.000 -0.109 0.000 1.387 231 I HN -0.036 8.112 8.210 -0.104 0.000 0.478 232 N N 7.950 126.689 118.700 0.065 0.000 2.106 232 N HA -0.281 nan 4.740 nan 0.000 0.188 232 N C 2.169 177.745 175.510 0.110 0.000 1.029 232 N CA 3.071 56.165 53.050 0.073 0.000 0.848 232 N CB -0.448 38.084 38.487 0.075 0.000 1.007 232 N HN 0.470 8.885 8.380 0.059 0.000 0.423 233 Y N -0.166 120.154 120.300 0.034 0.000 2.070 233 Y HA -0.315 nan 4.550 nan 0.000 0.280 233 Y C 1.499 177.465 175.900 0.111 0.000 1.148 233 Y CA 3.464 61.600 58.100 0.060 0.000 1.125 233 Y CB -0.489 38.005 38.460 0.057 0.000 0.975 233 Y HN 0.208 8.641 8.280 0.255 0.000 0.492 234 V N -2.234 117.673 119.914 -0.012 0.000 2.332 234 V HA -0.486 nan 4.120 nan 0.000 0.248 234 V C 1.839 177.951 176.094 0.030 0.000 1.055 234 V CA 3.434 65.709 62.300 -0.042 0.000 1.038 234 V CB -0.610 31.136 31.823 -0.130 0.000 0.651 234 V HN 0.200 8.488 8.190 0.164 0.000 0.450 235 K N -1.311 119.088 120.400 -0.001 0.000 2.057 235 K HA -0.370 nan 4.320 nan 0.000 0.207 235 K C 1.907 178.500 176.600 -0.011 0.000 1.049 235 K CA 3.284 59.572 56.287 0.002 0.000 0.931 235 K CB -0.214 32.285 32.500 -0.001 0.000 0.714 235 K HN -0.492 7.754 8.250 0.004 0.007 0.440 236 R N -0.538 119.942 120.500 -0.034 0.000 2.073 236 R HA -0.292 nan 4.340 nan 0.000 0.234 236 R C 2.527 178.769 176.300 -0.096 0.000 1.134 236 R CA 3.369 59.439 56.100 -0.050 0.000 0.952 236 R CB -0.210 30.070 30.300 -0.032 0.000 0.850 236 R HN -0.145 8.109 8.270 -0.027 0.000 0.433 237 I N -0.958 119.509 120.570 -0.173 0.000 2.264 237 I HA -0.407 nan 4.170 nan 0.000 0.248 237 I C 2.269 178.269 176.117 -0.195 0.000 1.111 237 I CA 2.829 63.972 61.300 -0.263 0.000 1.382 237 I CB -1.024 36.677 38.000 -0.498 0.000 1.060 237 I HN -0.403 7.677 8.210 -0.216 0.000 0.418 238 I N 0.059 120.603 120.570 -0.042 0.000 2.226 238 I HA -0.684 nan 4.170 nan 0.000 0.245 238 I C 1.710 177.800 176.117 -0.044 0.000 1.100 238 I CA 4.677 65.975 61.300 -0.004 0.000 1.374 238 I CB -0.568 37.475 38.000 0.072 0.000 1.057 238 I HN -0.183 8.045 8.210 0.039 0.006 0.413 239 N N -0.374 118.301 118.700 -0.042 0.000 2.223 239 N HA -0.321 nan 4.740 nan 0.000 0.185 239 N C 1.968 177.446 175.510 -0.053 0.000 1.016 239 N CA 2.754 55.780 53.050 -0.040 0.000 0.863 239 N CB -0.098 38.371 38.487 -0.030 0.000 0.983 239 N HN -0.236 8.045 8.380 -0.036 0.077 0.429 240 E N -1.914 118.240 120.200 -0.075 0.000 2.216 240 E HA -0.154 nan 4.350 nan 0.000 0.192 240 E C 0.862 177.409 176.600 -0.090 0.000 0.988 240 E CA 2.101 58.453 56.400 -0.080 0.000 0.834 240 E CB 0.347 29.989 29.700 -0.095 0.000 0.772 240 E HN -0.397 7.802 8.360 -0.088 0.108 0.479 241 K N -5.244 115.088 120.400 -0.113 0.000 2.355 241 K HA 0.200 nan 4.320 nan 0.000 0.198 241 K C -0.107 176.442 176.600 -0.084 0.000 1.039 241 K CA -1.400 54.818 56.287 -0.115 0.000 1.075 241 K CB 0.594 32.988 32.500 -0.178 0.000 0.870 241 K HN -0.417 7.660 8.250 -0.123 0.099 0.540 242 N N 1.579 120.239 118.700 -0.067 0.000 2.454 242 N HA -0.168 nan 4.740 nan 0.000 0.254 242 N C -1.296 174.186 175.510 -0.046 0.000 1.228 242 N CA 1.178 54.197 53.050 -0.051 0.000 0.900 242 N CB 0.479 38.942 38.487 -0.039 0.000 1.089 242 N HN -0.492 7.848 8.380 -0.067 0.000 0.449 243 E N 0.000 120.173 120.200 -0.045 0.000 2.725 243 E HA 0.000 nan 4.350 nan 0.000 0.291 243 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 243 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 243 E HN 0.000 8.330 8.360 -0.050 0.000 0.440