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 2v4e_1_B DATA FIRST_RESID 6 DATA SEQUENCE NVIKPFMRFK VHMEGSVNGH EFEIEGEGEG KPYEGTQTAK LQVTKGGPLP DATA SEQUENCE FAWDILSPQF XXXSKVYTKH PADIPDYKKL SFPEGFKWER VMNFEDGGVV DATA SEQUENCE TVTQDSSLQD GVFIYHVKFI GVNFPSDGPV MQKKTLGWEP STERLYPRDG DATA SEQUENCE VLKGEIHKAL KLKGGGHYLC EFKSIYMAKK PVKLPGYYYV DSKLDITSHN DATA SEQUENCE EDYTVVEQYE RTEARHHLFL 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.547 175.510 0.061 0.000 1.280 6 N CA 0.000 53.089 53.050 0.064 0.000 0.885 6 N CB 0.000 38.518 38.487 0.052 0.000 1.341 7 V N 0.647 120.600 119.914 0.065 0.000 2.809 7 V HA 0.315 4.436 4.120 0.002 0.000 0.256 7 V C 0.907 177.003 176.094 0.002 0.000 1.080 7 V CA 0.856 63.182 62.300 0.043 0.000 1.102 7 V CB -0.540 31.331 31.823 0.081 0.000 0.705 7 V HN 0.250 nan 8.190 nan 0.000 0.475 8 I N 1.893 122.487 120.570 0.040 0.000 2.297 8 I HA 0.321 4.492 4.170 0.002 0.000 0.291 8 I C 0.410 176.617 176.117 0.149 0.000 1.033 8 I CA 0.092 61.398 61.300 0.009 0.000 1.253 8 I CB 0.684 38.655 38.000 -0.049 0.000 1.396 8 I HN 0.031 nan 8.210 nan 0.000 0.476 9 K N 7.678 128.128 120.400 0.083 0.000 2.090 9 K HA 0.396 4.717 4.320 0.002 0.000 0.249 9 K C -1.698 175.061 176.600 0.264 0.000 0.995 9 K CA -2.015 54.361 56.287 0.147 0.000 0.914 9 K CB 0.218 32.761 32.500 0.073 0.000 1.057 9 K HN 0.093 nan 8.250 nan 0.000 0.462 10 P HA -0.085 nan 4.420 nan 0.000 0.221 10 P C -0.355 177.167 177.300 0.369 0.000 1.145 10 P CA 1.145 64.433 63.100 0.314 0.000 0.795 10 P CB 0.147 31.955 31.700 0.180 0.000 0.775 11 F N -0.390 119.646 119.950 0.142 0.000 2.588 11 F HA 0.488 5.016 4.527 0.001 0.000 0.314 11 F C -1.369 174.495 175.800 0.107 0.000 1.134 11 F CA -0.960 57.131 58.000 0.151 0.000 0.961 11 F CB 1.275 40.345 39.000 0.116 0.000 1.239 11 F HN -0.390 nan 8.300 nan 0.000 0.448 12 M N 5.490 124.932 119.600 -0.264 0.000 2.501 12 M HA 0.521 5.002 4.480 0.002 0.000 0.293 12 M C -1.008 175.199 176.300 -0.155 0.000 1.192 12 M CA -0.744 54.465 55.300 -0.151 0.000 0.886 12 M CB 2.941 35.404 32.600 -0.228 0.000 1.710 12 M HN 0.597 nan 8.290 nan 0.000 0.457 13 R N 1.262 121.727 120.500 -0.058 0.000 2.573 13 R HA 0.852 5.193 4.340 0.002 0.000 0.272 13 R C -1.025 175.344 176.300 0.115 0.000 1.009 13 R CA -0.474 55.612 56.100 -0.024 0.000 1.059 13 R CB 1.288 31.574 30.300 -0.023 0.000 1.112 13 R HN 0.642 nan 8.270 nan 0.000 0.517 14 F N -1.742 118.225 119.950 0.028 0.000 2.613 14 F HA 0.624 5.152 4.527 0.001 0.000 0.314 14 F C -1.145 174.595 175.800 -0.100 0.000 1.075 14 F CA -1.333 56.631 58.000 -0.060 0.000 0.945 14 F CB 1.542 40.427 39.000 -0.192 0.000 1.310 14 F HN 0.148 nan 8.300 nan 0.000 0.467 15 K N 1.998 122.476 120.400 0.129 0.000 2.259 15 K HA 0.735 5.056 4.320 0.002 0.000 0.252 15 K C -1.753 174.991 176.600 0.240 0.000 0.936 15 K CA -1.232 55.130 56.287 0.125 0.000 0.810 15 K CB 2.747 35.290 32.500 0.071 0.000 1.143 15 K HN 0.646 nan 8.250 nan 0.000 0.427 16 V N 2.892 123.008 119.914 0.338 0.000 2.656 16 V HA 0.337 4.458 4.120 0.002 0.000 0.307 16 V C -1.735 174.610 176.094 0.419 0.000 1.051 16 V CA -0.570 62.000 62.300 0.449 0.000 0.893 16 V CB 1.621 33.850 31.823 0.677 0.000 0.999 16 V HN 0.877 nan 8.190 nan 0.000 0.426 17 H N 6.059 125.330 119.070 0.336 0.000 2.646 17 H HA 0.628 5.185 4.556 0.002 0.000 0.328 17 H C -0.704 174.814 175.328 0.318 0.000 0.998 17 H CA -0.517 55.726 56.048 0.325 0.000 1.225 17 H CB 1.536 31.509 29.762 0.353 0.000 1.457 17 H HN 0.743 nan 8.280 nan 0.000 0.505 18 M N 4.604 124.262 119.600 0.096 0.000 2.227 18 M HA 0.351 4.832 4.480 0.002 0.000 0.335 18 M C -1.236 175.038 176.300 -0.043 0.000 1.053 18 M CA -0.473 54.903 55.300 0.127 0.000 0.973 18 M CB 1.155 33.920 32.600 0.275 0.000 1.623 18 M HN 0.715 nan 8.290 nan 0.000 0.434 19 E N 3.068 123.269 120.200 0.001 0.000 2.145 19 E HA 0.607 4.958 4.350 0.002 0.000 0.270 19 E C -0.518 175.955 176.600 -0.212 0.000 0.906 19 E CA -0.534 55.811 56.400 -0.092 0.000 0.761 19 E CB 1.978 31.682 29.700 0.007 0.000 1.116 19 E HN 0.862 nan 8.360 nan 0.000 0.408 20 G N 0.862 109.290 108.800 -0.620 0.000 2.658 20 G HA2 0.585 4.546 3.960 0.002 0.000 0.292 20 G HA3 0.585 4.546 3.960 0.002 0.000 0.292 20 G C -1.185 173.169 174.900 -0.911 0.000 1.320 20 G CA -0.560 44.035 45.100 -0.841 0.000 0.933 20 G HN 0.323 nan 8.290 nan 0.000 0.476 21 S N -1.223 114.334 115.700 -0.238 0.000 2.566 21 S HA 0.573 5.044 4.470 0.002 0.000 0.273 21 S C -1.508 173.260 174.600 0.279 0.000 1.157 21 S CA -0.466 57.770 58.200 0.061 0.000 0.938 21 S CB 1.651 64.864 63.200 0.021 0.000 1.087 21 S HN 0.809 nan 8.310 nan 0.000 0.474 22 V N 5.193 125.282 119.914 0.291 0.000 2.443 22 V HA 0.506 4.627 4.120 0.002 0.000 0.293 22 V C -0.347 175.819 176.094 0.119 0.000 1.021 22 V CA -0.804 61.525 62.300 0.048 0.000 0.848 22 V CB 1.240 32.661 31.823 -0.670 0.000 0.998 22 V HN 1.038 nan 8.190 nan 0.000 0.424 23 N N 4.086 122.878 118.700 0.153 0.000 2.725 23 N HA -0.197 4.544 4.740 0.002 0.000 0.251 23 N C 1.131 176.733 175.510 0.153 0.000 1.031 23 N CA 1.823 54.964 53.050 0.152 0.000 0.720 23 N CB -1.020 37.557 38.487 0.150 0.000 0.930 23 N HN 1.516 nan 8.380 nan 0.000 0.543 24 G N -1.410 107.473 108.800 0.139 0.000 2.205 24 G HA2 -0.366 3.595 3.960 0.002 0.000 0.261 24 G HA3 -0.366 3.595 3.960 0.002 0.000 0.261 24 G C -0.133 174.864 174.900 0.161 0.000 0.980 24 G CA 0.654 45.826 45.100 0.121 0.000 0.632 24 G HN 0.886 nan 8.290 nan 0.000 0.533 25 H N 1.180 120.339 119.070 0.149 0.000 2.581 25 H HA 0.638 5.195 4.556 0.002 0.000 0.308 25 H C 0.191 175.695 175.328 0.294 0.000 1.040 25 H CA -0.522 55.651 56.048 0.209 0.000 1.231 25 H CB 0.617 30.531 29.762 0.252 0.000 1.396 25 H HN 0.388 nan 8.280 nan 0.000 0.467 26 E N 4.380 124.615 120.200 0.059 0.000 2.318 26 E HA 0.310 4.661 4.350 0.002 0.000 0.265 26 E C -1.006 175.752 176.600 0.264 0.000 1.069 26 E CA -0.654 55.791 56.400 0.075 0.000 0.893 26 E CB 1.469 31.141 29.700 -0.047 0.000 1.076 26 E HN 0.500 nan 8.360 nan 0.000 0.414 27 F N -1.592 118.451 119.950 0.155 0.000 2.719 27 F HA 0.505 5.033 4.527 0.002 0.000 0.309 27 F C -1.023 174.844 175.800 0.112 0.000 1.138 27 F CA -1.058 57.039 58.000 0.162 0.000 0.943 27 F CB 1.153 40.304 39.000 0.251 0.000 1.304 27 F HN 0.216 nan 8.300 nan 0.000 0.445 28 E N 1.634 122.010 120.200 0.294 0.000 2.256 28 E HA 0.772 5.122 4.350 0.002 0.000 0.267 28 E C -1.455 175.292 176.600 0.245 0.000 0.892 28 E CA -0.989 55.506 56.400 0.158 0.000 0.775 28 E CB 3.283 33.006 29.700 0.039 0.000 1.207 28 E HN 0.622 nan 8.360 nan 0.000 0.420 29 I N 1.664 122.338 120.570 0.174 0.000 2.619 29 I HA 0.303 4.474 4.170 0.002 0.000 0.292 29 I C -0.841 175.342 176.117 0.109 0.000 1.100 29 I CA -0.639 60.795 61.300 0.223 0.000 1.043 29 I CB 2.361 40.617 38.000 0.426 0.000 1.239 29 I HN 0.391 nan 8.210 nan 0.000 0.420 30 E N 2.471 122.732 120.200 0.103 0.000 2.288 30 E HA 0.880 5.231 4.350 0.002 0.000 0.268 30 E C -0.680 175.970 176.600 0.084 0.000 0.885 30 E CA -0.491 55.973 56.400 0.107 0.000 0.767 30 E CB 2.349 32.111 29.700 0.104 0.000 1.220 30 E HN 0.772 nan 8.360 nan 0.000 0.427 31 G N 1.549 110.412 108.800 0.106 0.000 2.506 31 G HA2 0.526 4.487 3.960 0.002 0.000 0.292 31 G HA3 0.526 4.487 3.960 0.002 0.000 0.292 31 G C -1.648 173.271 174.900 0.032 0.000 1.425 31 G CA -0.763 44.362 45.100 0.042 0.000 0.788 31 G HN 0.532 nan 8.290 nan 0.000 0.490 32 E N -1.005 119.143 120.200 -0.086 0.000 2.356 32 E HA 0.755 5.106 4.350 0.002 0.000 0.275 32 E C -0.231 176.052 176.600 -0.529 0.000 0.904 32 E CA -1.063 55.184 56.400 -0.255 0.000 0.757 32 E CB 2.439 32.042 29.700 -0.161 0.000 1.232 32 E HN 1.107 nan 8.360 nan 0.000 0.442 33 G N 0.712 108.825 108.800 -1.145 0.000 2.866 33 G HA2 0.663 4.624 3.960 0.002 0.000 0.289 33 G HA3 0.663 4.624 3.960 0.002 0.000 0.289 33 G C -1.523 172.874 174.900 -0.839 0.000 1.396 33 G CA -0.693 43.665 45.100 -1.237 0.000 0.848 33 G HN 0.789 nan 8.290 nan 0.000 0.515 34 E N -1.579 118.331 120.200 -0.483 0.000 2.401 34 E HA 0.580 4.930 4.350 0.002 0.000 0.283 34 E C -0.590 175.783 176.600 -0.377 0.000 1.053 34 E CA -0.626 55.572 56.400 -0.336 0.000 0.842 34 E CB 1.264 30.874 29.700 -0.151 0.000 1.222 34 E HN 1.526 nan 8.360 nan 0.000 0.429 35 G N 1.419 109.905 108.800 -0.524 0.000 2.570 35 G HA2 0.428 4.389 3.960 0.002 0.000 0.310 35 G HA3 0.428 4.389 3.960 0.002 0.000 0.310 35 G C -1.611 173.239 174.900 -0.083 0.000 1.266 35 G CA -1.003 43.930 45.100 -0.278 0.000 0.825 35 G HN 0.341 nan 8.290 nan 0.000 0.483 36 K N 1.343 121.885 120.400 0.237 0.000 2.464 36 K HA 0.341 4.662 4.320 0.002 0.000 0.252 36 K C -2.084 174.702 176.600 0.309 0.000 1.000 36 K CA -1.628 54.841 56.287 0.303 0.000 0.951 36 K CB 2.919 35.613 32.500 0.324 0.000 1.183 36 K HN 0.011 nan 8.250 nan 0.000 0.445 37 P HA -0.187 nan 4.420 nan 0.000 0.217 37 P C 0.362 177.566 177.300 -0.159 0.000 1.148 37 P CA 1.415 64.421 63.100 -0.156 0.000 0.834 37 P CB 0.088 31.497 31.700 -0.484 0.000 0.783 38 Y N -1.045 119.310 120.300 0.092 0.000 2.503 38 Y HA 0.067 4.618 4.550 0.002 0.000 0.278 38 Y C 2.172 178.130 175.900 0.097 0.000 1.111 38 Y CA 0.590 58.740 58.100 0.082 0.000 1.270 38 Y CB -0.295 38.205 38.460 0.067 0.000 1.063 38 Y HN 0.020 nan 8.280 nan 0.000 0.548 39 E N -0.706 119.642 120.200 0.247 0.000 2.318 39 E HA 0.115 4.466 4.350 0.002 0.000 0.193 39 E C 1.277 177.962 176.600 0.142 0.000 0.998 39 E CA 0.557 57.069 56.400 0.186 0.000 0.859 39 E CB 0.164 29.979 29.700 0.192 0.000 0.812 39 E HN 0.439 nan 8.360 nan 0.000 0.492 40 G N 2.583 111.466 108.800 0.139 0.000 2.212 40 G HA2 -0.247 3.714 3.960 0.002 0.000 0.255 40 G HA3 -0.247 3.714 3.960 0.002 0.000 0.255 40 G C 0.179 175.108 174.900 0.050 0.000 1.062 40 G CA 0.573 45.730 45.100 0.095 0.000 0.815 40 G HN 0.307 nan 8.290 nan 0.000 0.497 41 T N -2.736 111.860 114.554 0.070 0.000 2.893 41 T HA 0.806 5.156 4.350 0.002 0.000 0.293 41 T C -0.714 173.932 174.700 -0.090 0.000 1.027 41 T CA 0.164 62.237 62.100 -0.044 0.000 0.988 41 T CB 2.587 71.540 68.868 0.141 0.000 1.043 41 T HN 1.501 nan 8.240 nan 0.000 0.461 42 Q N 0.409 120.036 119.800 -0.288 0.000 2.527 42 Q HA 0.632 4.973 4.340 0.002 0.000 0.280 42 Q C -1.436 174.480 176.000 -0.140 0.000 0.977 42 Q CA -1.130 54.517 55.803 -0.260 0.000 0.837 42 Q CB 1.597 30.023 28.738 -0.520 0.000 1.454 42 Q HN 0.866 nan 8.270 nan 0.000 0.387 43 T N -1.407 113.139 114.554 -0.013 0.000 2.926 43 T HA 0.984 5.335 4.350 0.002 0.000 0.289 43 T C -0.591 174.118 174.700 0.015 0.000 1.054 43 T CA -0.294 61.857 62.100 0.085 0.000 1.015 43 T CB 1.939 70.896 68.868 0.150 0.000 1.167 43 T HN 1.152 nan 8.240 nan 0.000 0.526 44 A N 0.741 123.593 122.820 0.053 0.000 2.604 44 A HA 0.753 5.074 4.320 0.002 0.000 0.295 44 A C -1.233 176.348 177.584 -0.004 0.000 1.067 44 A CA -0.987 51.042 52.037 -0.013 0.000 0.683 44 A CB 1.637 20.740 19.000 0.171 0.000 1.281 44 A HN 0.955 nan 8.150 nan 0.000 0.407 45 K N 1.700 122.063 120.400 -0.063 0.000 2.323 45 K HA 0.655 4.976 4.320 0.002 0.000 0.259 45 K C -1.574 174.975 176.600 -0.085 0.000 0.947 45 K CA -0.652 55.595 56.287 -0.067 0.000 0.819 45 K CB 0.925 33.383 32.500 -0.070 0.000 1.109 45 K HN 0.530 nan 8.250 nan 0.000 0.429 46 L N 3.363 124.519 121.223 -0.113 0.000 2.365 46 L HA 0.462 4.803 4.340 0.002 0.000 0.273 46 L C -0.551 176.268 176.870 -0.085 0.000 1.000 46 L CA -0.499 54.265 54.840 -0.127 0.000 0.819 46 L CB 1.484 43.422 42.059 -0.202 0.000 1.284 46 L HN 0.763 nan 8.230 nan 0.000 0.418 47 Q N 1.272 121.063 119.800 -0.015 0.000 2.321 47 Q HA 0.505 4.846 4.340 0.002 0.000 0.270 47 Q C -1.361 174.693 176.000 0.090 0.000 1.032 47 Q CA -0.560 55.250 55.803 0.011 0.000 0.784 47 Q CB 2.651 31.392 28.738 0.004 0.000 1.264 47 Q HN 0.441 nan 8.270 nan 0.000 0.448 48 V N 3.918 123.898 119.914 0.111 0.000 2.415 48 V HA 0.050 4.171 4.120 0.002 0.000 0.267 48 V C 1.229 177.393 176.094 0.117 0.000 1.042 48 V CA 0.835 63.232 62.300 0.161 0.000 1.000 48 V CB 0.611 32.526 31.823 0.154 0.000 1.015 48 V HN 1.040 nan 8.190 nan 0.000 0.478 49 T N 1.646 116.276 114.554 0.127 0.000 3.037 49 T HA 0.277 4.628 4.350 0.002 0.000 0.251 49 T C 0.514 175.279 174.700 0.109 0.000 1.079 49 T CA 0.121 62.281 62.100 0.100 0.000 1.067 49 T CB 0.346 69.267 68.868 0.089 0.000 0.948 49 T HN 0.494 nan 8.240 nan 0.000 0.496 50 K N -0.365 120.124 120.400 0.147 0.000 2.527 50 K HA 0.526 4.847 4.320 0.002 0.000 0.260 50 K C 0.171 176.906 176.600 0.224 0.000 0.937 50 K CA -0.446 55.932 56.287 0.150 0.000 0.826 50 K CB 1.956 34.531 32.500 0.125 0.000 1.359 50 K HN 0.114 nan 8.250 nan 0.000 0.434 51 G N 0.759 109.678 108.800 0.199 0.000 2.198 51 G HA2 -0.228 3.733 3.960 0.002 0.000 0.260 51 G HA3 -0.228 3.733 3.960 0.002 0.000 0.260 51 G C 0.215 175.298 174.900 0.304 0.000 1.025 51 G CA 0.199 45.472 45.100 0.287 0.000 0.769 51 G HN 0.778 nan 8.290 nan 0.000 0.507 52 G N -0.116 108.789 108.800 0.175 0.000 2.437 52 G HA2 0.771 4.732 3.960 0.002 0.000 0.319 52 G HA3 0.771 4.732 3.960 0.002 0.000 0.319 52 G C -1.209 173.733 174.900 0.069 0.000 1.158 52 G CA -0.590 44.567 45.100 0.094 0.000 0.899 52 G HN 0.346 nan 8.290 nan 0.000 0.502 53 P HA 0.284 nan 4.420 nan 0.000 0.275 53 P C -0.192 177.036 177.300 -0.120 0.000 1.228 53 P CA -0.450 62.630 63.100 -0.032 0.000 0.786 53 P CB 1.235 32.916 31.700 -0.032 0.000 0.927 54 L N 3.654 124.728 121.223 -0.248 0.000 2.426 54 L HA 0.174 4.515 4.340 0.002 0.000 0.271 54 L C -1.384 175.138 176.870 -0.579 0.000 1.169 54 L CA -1.391 53.112 54.840 -0.562 0.000 0.836 54 L CB 0.189 41.655 42.059 -0.987 0.000 1.112 54 L HN 0.330 nan 8.230 nan 0.000 0.465 55 P HA 0.180 nan 4.420 nan 0.000 0.248 55 P C -0.993 176.194 177.300 -0.188 0.000 1.708 55 P CA 0.052 62.950 63.100 -0.337 0.000 1.062 55 P CB -0.208 31.303 31.700 -0.315 0.000 1.562 56 F N -3.250 116.545 119.950 -0.259 0.000 2.713 56 F HA 0.746 5.274 4.527 0.001 0.000 0.311 56 F C -0.994 174.640 175.800 -0.277 0.000 1.141 56 F CA -2.339 55.495 58.000 -0.275 0.000 0.939 56 F CB 0.312 39.123 39.000 -0.315 0.000 1.325 56 F HN -0.169 nan 8.300 nan 0.000 0.453 57 A N 2.770 125.561 122.820 -0.049 0.000 2.548 57 A HA 0.030 4.351 4.320 0.002 0.000 0.247 57 A C 0.788 178.343 177.584 -0.048 0.000 1.067 57 A CA 0.089 52.044 52.037 -0.136 0.000 0.757 57 A CB -0.294 18.628 19.000 -0.129 0.000 0.996 57 A HN 1.088 nan 8.150 nan 0.000 0.504 58 W N 2.761 123.854 121.300 -0.346 0.000 2.363 58 W HA -0.169 4.491 4.660 0.001 0.000 0.296 58 W C 0.526 177.081 176.519 0.059 0.000 1.212 58 W CA 2.009 59.255 57.345 -0.164 0.000 1.260 58 W CB -0.144 29.198 29.460 -0.195 0.000 1.131 58 W HN 0.852 nan 8.180 nan 0.000 0.530 59 D N 1.218 121.693 120.400 0.125 0.000 2.203 59 D HA -0.255 4.386 4.640 0.002 0.000 0.199 59 D C 2.034 178.532 176.300 0.330 0.000 0.997 59 D CA 2.208 56.316 54.000 0.179 0.000 0.863 59 D CB -0.659 40.082 40.800 -0.098 0.000 0.928 59 D HN 0.490 nan 8.370 nan 0.000 0.458 60 I N -2.117 118.586 120.570 0.220 0.000 2.614 60 I HA -0.131 4.040 4.170 0.002 0.000 0.258 60 I C 1.900 178.161 176.117 0.241 0.000 1.189 60 I CA 0.883 62.440 61.300 0.428 0.000 1.462 60 I CB -0.278 37.907 38.000 0.309 0.000 1.092 60 I HN -0.080 nan 8.210 nan 0.000 0.442 61 L N 1.351 122.481 121.223 -0.156 0.000 2.307 61 L HA -0.027 4.314 4.340 0.002 0.000 0.211 61 L C 2.941 179.615 176.870 -0.327 0.000 1.099 61 L CA 0.975 55.517 54.840 -0.497 0.000 0.816 61 L CB -0.468 41.084 42.059 -0.846 0.000 0.952 61 L HN 0.386 nan 8.230 nan 0.000 0.455 62 S N 0.796 116.490 115.700 -0.009 0.000 2.365 62 S HA -0.095 4.376 4.470 0.002 0.000 0.225 62 S C -0.753 174.020 174.600 0.289 0.000 1.039 62 S CA 0.963 59.385 58.200 0.370 0.000 1.033 62 S CB -1.952 61.600 63.200 0.586 0.000 0.887 62 S HN 0.248 nan 8.310 nan 0.000 0.447 63 P HA 0.143 nan 4.420 nan 0.000 0.249 63 P C 0.623 177.955 177.300 0.054 0.000 1.241 63 P CA 0.467 63.607 63.100 0.067 0.000 0.781 63 P CB -0.045 31.648 31.700 -0.011 0.000 1.088 64 Q N -1.675 118.103 119.800 -0.037 0.000 2.352 64 Q HA 0.171 4.512 4.340 0.002 0.000 0.212 64 Q C 0.582 176.556 176.000 -0.044 0.000 0.888 64 Q CA 0.306 56.117 55.803 0.013 0.000 0.934 64 Q CB -0.201 28.445 28.738 -0.153 0.000 1.093 64 Q HN 0.272 nan 8.270 nan 0.000 0.523 70 K N 0.835 121.220 120.400 -0.025 0.000 2.458 70 K HA 0.183 4.504 4.320 0.002 0.000 0.194 70 K C 1.659 178.227 176.600 -0.054 0.000 1.024 70 K CA 0.275 56.526 56.287 -0.060 0.000 1.108 70 K CB 0.081 32.462 32.500 -0.198 0.000 0.846 70 K HN 0.441 nan 8.250 nan 0.000 0.518 71 V N 0.472 120.373 119.914 -0.022 0.000 2.515 71 V HA -0.188 3.933 4.120 0.002 0.000 0.250 71 V C 0.351 176.283 176.094 -0.270 0.000 1.058 71 V CA 1.261 63.446 62.300 -0.192 0.000 1.064 71 V CB -0.325 31.247 31.823 -0.418 0.000 0.675 71 V HN 0.217 nan 8.190 nan 0.000 0.461 72 Y N 1.628 121.859 120.300 -0.115 0.000 2.623 72 Y HA 0.404 4.955 4.550 0.002 0.000 0.341 72 Y C 0.613 176.475 175.900 -0.064 0.000 1.292 72 Y CA 0.397 58.451 58.100 -0.077 0.000 1.840 72 Y CB -0.118 38.324 38.460 -0.030 0.000 1.865 72 Y HN 0.201 nan 8.280 nan 0.000 0.440 73 T N 0.293 114.877 114.554 0.050 0.000 2.916 73 T HA 0.319 4.670 4.350 0.002 0.000 0.298 73 T C -0.960 173.817 174.700 0.128 0.000 1.031 73 T CA -1.167 60.972 62.100 0.064 0.000 0.993 73 T CB 1.286 70.170 68.868 0.027 0.000 1.045 73 T HN 0.402 nan 8.240 nan 0.000 0.454 74 K N 2.638 123.077 120.400 0.066 0.000 2.350 74 K HA 0.295 4.616 4.320 0.002 0.000 0.279 74 K C -1.076 175.530 176.600 0.009 0.000 1.027 74 K CA -0.153 56.187 56.287 0.087 0.000 0.969 74 K CB 0.198 32.735 32.500 0.061 0.000 0.954 74 K HN 0.741 nan 8.250 nan 0.000 0.474 75 H N 3.700 122.769 119.070 -0.001 0.000 2.689 75 H HA 0.291 4.848 4.556 0.002 0.000 0.346 75 H C -2.103 173.216 175.328 -0.014 0.000 1.037 75 H CA -1.450 54.572 56.048 -0.042 0.000 1.234 75 H CB 1.329 31.046 29.762 -0.076 0.000 1.572 75 H HN 0.608 nan 8.280 nan 0.000 0.524 76 P HA 0.046 nan 4.420 nan 0.000 0.271 76 P C 0.453 177.791 177.300 0.063 0.000 1.233 76 P CA -0.220 62.907 63.100 0.044 0.000 0.789 76 P CB 0.954 32.664 31.700 0.017 0.000 0.951 77 A N 1.797 124.655 122.820 0.062 0.000 1.972 77 A HA -0.185 4.136 4.320 0.002 0.000 0.219 77 A C 1.624 179.235 177.584 0.045 0.000 1.169 77 A CA 1.873 53.942 52.037 0.054 0.000 0.635 77 A CB -1.077 17.952 19.000 0.047 0.000 0.810 77 A HN 0.715 nan 8.150 nan 0.000 0.446 78 D N -0.570 119.866 120.400 0.059 0.000 2.363 78 D HA 0.026 4.667 4.640 0.002 0.000 0.220 78 D C 0.393 176.718 176.300 0.042 0.000 0.994 78 D CA 0.197 54.242 54.000 0.075 0.000 0.890 78 D CB -0.243 40.638 40.800 0.135 0.000 0.906 78 D HN 0.451 nan 8.370 nan 0.000 0.530 79 I N 1.822 122.374 120.570 -0.031 0.000 2.330 79 I HA 0.216 4.387 4.170 0.002 0.000 0.286 79 I C -2.345 173.721 176.117 -0.085 0.000 1.025 79 I CA -2.353 58.859 61.300 -0.146 0.000 1.197 79 I CB 1.590 39.364 38.000 -0.376 0.000 1.358 79 I HN -0.381 nan 8.210 nan 0.000 0.467 80 P HA -0.091 nan 4.420 nan 0.000 0.261 80 P C -0.464 176.736 177.300 -0.166 0.000 1.183 80 P CA 0.091 63.141 63.100 -0.083 0.000 0.761 80 P CB 0.394 32.072 31.700 -0.037 0.000 0.785 81 D N 2.824 123.060 120.400 -0.273 0.000 2.517 81 D HA -0.010 4.631 4.640 0.002 0.000 0.220 81 D C 0.875 177.007 176.300 -0.280 0.000 1.158 81 D CA -0.401 53.259 54.000 -0.565 0.000 0.992 81 D CB -0.314 40.068 40.800 -0.697 0.000 1.058 81 D HN 0.321 nan 8.370 nan 0.000 0.516 82 Y N 3.687 123.791 120.300 -0.327 0.000 2.151 82 Y HA -0.258 4.293 4.550 0.002 0.000 0.284 82 Y C 1.870 177.586 175.900 -0.306 0.000 1.166 82 Y CA 1.828 59.774 58.100 -0.256 0.000 1.163 82 Y CB 0.279 38.597 38.460 -0.237 0.000 0.974 82 Y HN 0.209 nan 8.280 nan 0.000 0.511 83 K N -0.002 120.209 120.400 -0.315 0.000 2.026 83 K HA -0.179 4.142 4.320 0.002 0.000 0.208 83 K C 2.142 178.657 176.600 -0.142 0.000 1.048 83 K CA 1.836 57.818 56.287 -0.509 0.000 0.929 83 K CB -0.155 31.953 32.500 -0.654 0.000 0.713 83 K HN 0.273 nan 8.250 nan 0.000 0.439 84 K N 0.758 121.077 120.400 -0.136 0.000 2.097 84 K HA -0.063 4.258 4.320 0.002 0.000 0.205 84 K C 1.983 178.629 176.600 0.076 0.000 1.050 84 K CA 1.011 57.297 56.287 -0.001 0.000 0.938 84 K CB -0.065 32.340 32.500 -0.159 0.000 0.718 84 K HN 0.096 nan 8.250 nan 0.000 0.442 85 L N 1.150 122.337 121.223 -0.059 0.000 2.362 85 L HA -0.120 4.221 4.340 0.002 0.000 0.219 85 L C 2.415 179.230 176.870 -0.091 0.000 1.134 85 L CA 0.843 55.648 54.840 -0.059 0.000 0.807 85 L CB -0.551 41.447 42.059 -0.101 0.000 0.927 85 L HN 0.237 nan 8.230 nan 0.000 0.447 86 S N -0.495 115.100 115.700 -0.175 0.000 2.428 86 S HA -0.056 4.415 4.470 0.002 0.000 0.230 86 S C 0.738 175.201 174.600 -0.229 0.000 1.014 86 S CA 0.090 58.122 58.200 -0.281 0.000 0.957 86 S CB -0.498 62.459 63.200 -0.405 0.000 0.784 86 S HN 0.133 nan 8.310 nan 0.000 0.499 87 F N 2.971 122.931 119.950 0.017 0.000 2.406 87 F HA 0.344 4.871 4.527 0.001 0.000 0.327 87 F C -0.891 174.931 175.800 0.037 0.000 1.153 87 F CA -1.971 56.069 58.000 0.067 0.000 1.218 87 F CB 0.399 39.475 39.000 0.127 0.000 1.215 87 F HN -0.026 nan 8.300 nan 0.000 0.570 88 P HA -0.053 nan 4.420 nan 0.000 0.236 88 P C 0.675 178.094 177.300 0.198 0.000 1.177 88 P CA 0.970 64.275 63.100 0.341 0.000 0.773 88 P CB 0.230 32.045 31.700 0.191 0.000 0.878 89 E N 0.494 120.705 120.200 0.018 0.000 2.058 89 E HA 0.095 4.446 4.350 0.002 0.000 0.194 89 E C 1.450 177.921 176.600 -0.215 0.000 0.997 89 E CA 1.667 58.029 56.400 -0.063 0.000 0.801 89 E CB -0.822 28.834 29.700 -0.075 0.000 0.746 89 E HN 0.360 nan 8.360 nan 0.000 0.450 90 G N -0.730 107.725 108.800 -0.575 0.000 2.500 90 G HA2 0.015 3.976 3.960 0.002 0.000 0.209 90 G HA3 0.015 3.976 3.960 0.002 0.000 0.209 90 G C -0.849 173.799 174.900 -0.420 0.000 1.283 90 G CA -0.528 43.941 45.100 -1.052 0.000 0.960 90 G HN 0.458 nan 8.290 nan 0.000 0.528 91 F N -1.350 118.350 119.950 -0.416 0.000 2.654 91 F HA 0.871 5.398 4.527 0.001 0.000 0.308 91 F C -0.636 175.142 175.800 -0.037 0.000 1.108 91 F CA -1.464 56.429 58.000 -0.178 0.000 0.957 91 F CB 1.258 40.179 39.000 -0.133 0.000 1.309 91 F HN 0.612 nan 8.300 nan 0.000 0.446 92 K N 2.656 123.107 120.400 0.086 0.000 2.123 92 K HA 0.458 4.779 4.320 0.002 0.000 0.259 92 K C -1.288 175.483 176.600 0.285 0.000 0.960 92 K CA -0.705 55.569 56.287 -0.022 0.000 0.872 92 K CB 1.987 34.462 32.500 -0.042 0.000 1.079 92 K HN 0.819 nan 8.250 nan 0.000 0.440 93 W N 1.302 122.610 121.300 0.012 0.000 2.864 93 W HA 0.586 5.246 4.660 0.001 0.000 0.343 93 W C -0.970 175.478 176.519 -0.119 0.000 1.109 93 W CA -0.699 56.642 57.345 -0.005 0.000 1.192 93 W CB 0.951 30.458 29.460 0.078 0.000 1.426 93 W HN 0.537 nan 8.180 nan 0.000 0.529 94 E N 1.227 121.527 120.200 0.168 0.000 2.416 94 E HA 0.614 4.965 4.350 0.002 0.000 0.273 94 E C -1.473 175.168 176.600 0.069 0.000 0.935 94 E CA -1.207 55.209 56.400 0.026 0.000 0.784 94 E CB 3.686 33.341 29.700 -0.074 0.000 1.301 94 E HN 0.423 nan 8.360 nan 0.000 0.454 95 R N 0.875 121.374 120.500 -0.002 0.000 2.566 95 R HA 0.418 4.759 4.340 0.002 0.000 0.271 95 R C -1.993 174.210 176.300 -0.161 0.000 1.071 95 R CA -0.482 55.576 56.100 -0.069 0.000 0.915 95 R CB 1.601 31.919 30.300 0.030 0.000 1.228 95 R HN 0.295 nan 8.270 nan 0.000 0.449 96 V N 4.816 124.610 119.914 -0.199 0.000 2.435 96 V HA 0.510 4.631 4.120 0.002 0.000 0.290 96 V C -0.035 175.870 176.094 -0.315 0.000 1.030 96 V CA -0.630 61.539 62.300 -0.218 0.000 0.881 96 V CB 1.607 33.332 31.823 -0.162 0.000 0.983 96 V HN 0.738 nan 8.190 nan 0.000 0.445 97 M N 4.731 124.124 119.600 -0.346 0.000 2.167 97 M HA 0.492 4.973 4.480 0.002 0.000 0.333 97 M C -0.603 175.510 176.300 -0.311 0.000 1.030 97 M CA -0.251 54.775 55.300 -0.458 0.000 0.963 97 M CB 1.415 33.701 32.600 -0.524 0.000 1.589 97 M HN 0.521 nan 8.290 nan 0.000 0.431 98 N N 3.595 122.105 118.700 -0.317 0.000 2.518 98 N HA 0.414 5.155 4.740 0.002 0.000 0.254 98 N C -1.472 173.905 175.510 -0.223 0.000 0.979 98 N CA -0.128 52.816 53.050 -0.177 0.000 0.930 98 N CB 0.998 39.422 38.487 -0.104 0.000 1.152 98 N HN 0.405 nan 8.380 nan 0.000 0.505 99 F N 0.817 120.743 119.950 -0.038 0.000 2.371 99 F HA 0.154 4.682 4.527 0.002 0.000 0.329 99 F C 2.145 177.933 175.800 -0.020 0.000 1.107 99 F CA -0.698 57.265 58.000 -0.060 0.000 1.137 99 F CB 1.128 40.144 39.000 0.025 0.000 1.214 99 F HN 0.459 nan 8.300 nan 0.000 0.536 100 E N -0.015 120.281 120.200 0.160 0.000 2.268 100 E HA -0.190 4.161 4.350 0.002 0.000 0.195 100 E C 0.476 177.193 176.600 0.195 0.000 0.995 100 E CA 1.348 57.838 56.400 0.150 0.000 0.836 100 E CB -0.384 29.400 29.700 0.139 0.000 0.763 100 E HN 0.685 nan 8.360 nan 0.000 0.491 101 D N -0.254 120.329 120.400 0.305 0.000 2.358 101 D HA 0.120 4.761 4.640 0.002 0.000 0.224 101 D C 1.237 177.606 176.300 0.114 0.000 1.123 101 D CA 0.337 54.469 54.000 0.219 0.000 0.833 101 D CB 0.450 41.404 40.800 0.256 0.000 0.946 101 D HN 0.336 nan 8.370 nan 0.000 0.505 102 G N -0.574 108.277 108.800 0.085 0.000 2.217 102 G HA2 -0.190 3.771 3.960 0.002 0.000 0.246 102 G HA3 -0.190 3.771 3.960 0.002 0.000 0.246 102 G C 0.738 175.558 174.900 -0.133 0.000 0.990 102 G CA -0.100 44.993 45.100 -0.011 0.000 0.627 102 G HN 0.789 nan 8.290 nan 0.000 0.522 103 G N -0.201 108.452 108.800 -0.245 0.000 2.305 103 G HA2 0.531 4.492 3.960 0.002 0.000 0.243 103 G HA3 0.531 4.492 3.960 0.002 0.000 0.243 103 G C -0.078 174.622 174.900 -0.333 0.000 1.288 103 G CA 0.795 45.375 45.100 -0.867 0.000 0.901 103 G HN 1.166 nan 8.290 nan 0.000 0.516 104 V N 2.556 122.238 119.914 -0.386 0.000 2.735 104 V HA 0.606 4.727 4.120 0.002 0.000 0.310 104 V C -0.269 175.760 176.094 -0.107 0.000 1.061 104 V CA -0.724 61.499 62.300 -0.128 0.000 0.913 104 V CB 2.132 33.877 31.823 -0.130 0.000 1.005 104 V HN 0.599 nan 8.190 nan 0.000 0.428 105 V N 2.343 122.202 119.914 -0.092 0.000 2.760 105 V HA 0.672 4.793 4.120 0.002 0.000 0.309 105 V C -0.087 175.834 176.094 -0.288 0.000 1.077 105 V CA -0.509 61.641 62.300 -0.250 0.000 0.910 105 V CB 2.484 34.125 31.823 -0.304 0.000 1.008 105 V HN 1.043 nan 8.190 nan 0.000 0.424 106 T N 1.274 115.637 114.554 -0.318 0.000 2.855 106 T HA 0.866 5.217 4.350 0.002 0.000 0.281 106 T C -0.730 173.787 174.700 -0.305 0.000 1.007 106 T CA -0.742 61.201 62.100 -0.263 0.000 1.009 106 T CB 1.803 70.559 68.868 -0.186 0.000 0.983 106 T HN 0.420 nan 8.240 nan 0.000 0.455 107 V N 1.553 121.339 119.914 -0.213 0.000 2.735 107 V HA 0.778 4.899 4.120 0.002 0.000 0.310 107 V C 0.116 176.070 176.094 -0.233 0.000 1.061 107 V CA -0.790 61.408 62.300 -0.171 0.000 0.913 107 V CB 1.893 33.702 31.823 -0.023 0.000 1.005 107 V HN 1.137 nan 8.190 nan 0.000 0.428 108 T N 3.257 117.632 114.554 -0.299 0.000 2.876 108 T HA 0.578 4.929 4.350 0.002 0.000 0.289 108 T C -1.252 173.129 174.700 -0.531 0.000 1.014 108 T CA -0.348 61.535 62.100 -0.362 0.000 0.986 108 T CB 1.660 70.397 68.868 -0.218 0.000 1.021 108 T HN 0.770 nan 8.240 nan 0.000 0.458 109 Q N 2.882 122.260 119.800 -0.704 0.000 2.340 109 Q HA 0.320 4.661 4.340 0.002 0.000 0.276 109 Q C -2.123 173.543 176.000 -0.558 0.000 1.048 109 Q CA -0.593 54.704 55.803 -0.843 0.000 0.832 109 Q CB 2.510 30.117 28.738 -1.885 0.000 1.373 109 Q HN 0.810 nan 8.270 nan 0.000 0.409 110 D N 1.014 121.212 120.400 -0.337 0.000 2.498 110 D HA 0.508 5.149 4.640 0.002 0.000 0.247 110 D C -1.407 174.780 176.300 -0.188 0.000 1.070 110 D CA -0.174 53.699 54.000 -0.213 0.000 0.842 110 D CB 1.857 42.629 40.800 -0.047 0.000 1.361 110 D HN 0.381 nan 8.370 nan 0.000 0.484 111 S N 1.230 116.783 115.700 -0.246 0.000 2.733 111 S HA 0.499 4.970 4.470 0.002 0.000 0.294 111 S C -0.751 173.845 174.600 -0.007 0.000 1.149 111 S CA -0.687 57.433 58.200 -0.134 0.000 1.034 111 S CB 1.387 64.224 63.200 -0.605 0.000 1.015 111 S HN 0.546 nan 8.310 nan 0.000 0.486 112 S N 2.397 118.236 115.700 0.231 0.000 2.661 112 S HA 0.840 5.311 4.470 0.002 0.000 0.285 112 S C -1.490 173.408 174.600 0.496 0.000 1.138 112 S CA -0.902 57.471 58.200 0.288 0.000 0.855 112 S CB 1.396 64.678 63.200 0.138 0.000 1.136 112 S HN 0.449 nan 8.310 nan 0.000 0.484 113 L N 1.061 122.557 121.223 0.455 0.000 2.325 113 L HA 0.619 4.960 4.340 0.002 0.000 0.281 113 L C -0.829 176.127 176.870 0.143 0.000 1.004 113 L CA -0.107 54.920 54.840 0.313 0.000 0.823 113 L CB 1.386 43.651 42.059 0.343 0.000 1.236 113 L HN 0.921 nan 8.230 nan 0.000 0.415 114 Q N 4.093 123.933 119.800 0.066 0.000 2.337 114 Q HA 0.315 4.656 4.340 0.002 0.000 0.264 114 Q C -0.981 175.021 176.000 0.002 0.000 1.007 114 Q CA -0.308 55.520 55.803 0.042 0.000 0.727 114 Q CB 0.898 29.668 28.738 0.053 0.000 1.256 114 Q HN 0.708 nan 8.270 nan 0.000 0.467 115 D N 2.769 123.169 120.400 -0.001 0.000 2.746 115 D HA -0.184 4.457 4.640 0.002 0.000 0.236 115 D C 0.525 176.795 176.300 -0.050 0.000 1.129 115 D CA 1.304 55.294 54.000 -0.016 0.000 0.691 115 D CB -0.576 40.220 40.800 -0.006 0.000 1.077 115 D HN 1.119 nan 8.370 nan 0.000 0.432 116 G N -1.203 107.547 108.800 -0.082 0.000 2.180 116 G HA2 -0.336 3.625 3.960 0.002 0.000 0.263 116 G HA3 -0.336 3.625 3.960 0.002 0.000 0.263 116 G C 0.372 175.123 174.900 -0.249 0.000 0.989 116 G CA 0.611 45.615 45.100 -0.160 0.000 0.692 116 G HN 0.555 nan 8.290 nan 0.000 0.526 117 V N 1.051 120.846 119.914 -0.198 0.000 2.448 117 V HA 0.613 4.734 4.120 0.002 0.000 0.295 117 V C 0.276 176.274 176.094 -0.159 0.000 1.025 117 V CA -1.180 60.997 62.300 -0.204 0.000 0.859 117 V CB 1.224 33.002 31.823 -0.075 0.000 0.988 117 V HN 0.190 nan 8.190 nan 0.000 0.431 118 F N 5.284 125.214 119.950 -0.033 0.000 2.578 118 F HA 0.287 4.815 4.527 0.002 0.000 0.376 118 F C 0.455 176.178 175.800 -0.129 0.000 1.085 118 F CA -0.254 57.708 58.000 -0.064 0.000 1.260 118 F CB 0.225 39.145 39.000 -0.133 0.000 1.095 118 F HN 0.150 nan 8.300 nan 0.000 0.573 119 I N 4.975 125.629 120.570 0.141 0.000 2.389 119 I HA 0.208 4.379 4.170 0.002 0.000 0.288 119 I C -0.820 175.327 176.117 0.051 0.000 0.999 119 I CA -0.994 60.303 61.300 -0.005 0.000 1.129 119 I CB 0.964 38.943 38.000 -0.036 0.000 1.288 119 I HN 0.329 nan 8.210 nan 0.000 0.444 120 Y N 4.695 124.952 120.300 -0.071 0.000 2.352 120 Y HA 0.456 5.007 4.550 0.001 0.000 0.339 120 Y C 0.093 175.884 175.900 -0.182 0.000 0.992 120 Y CA -1.203 56.837 58.100 -0.099 0.000 1.100 120 Y CB 0.958 39.444 38.460 0.043 0.000 1.192 120 Y HN 0.467 nan 8.280 nan 0.000 0.458 121 H N 1.374 120.549 119.070 0.175 0.000 2.589 121 H HA 0.700 5.257 4.556 0.002 0.000 0.335 121 H C -1.133 174.183 175.328 -0.020 0.000 1.019 121 H CA -0.941 55.170 56.048 0.105 0.000 1.213 121 H CB 1.634 31.417 29.762 0.036 0.000 1.472 121 H HN 0.343 nan 8.280 nan 0.000 0.508 122 V N 3.479 123.489 119.914 0.160 0.000 2.588 122 V HA 0.387 4.508 4.120 0.002 0.000 0.304 122 V C -0.347 175.757 176.094 0.016 0.000 1.042 122 V CA -0.983 61.304 62.300 -0.022 0.000 0.877 122 V CB 1.853 33.667 31.823 -0.016 0.000 0.996 122 V HN 0.698 nan 8.190 nan 0.000 0.425 123 K N 3.471 123.838 120.400 -0.055 0.000 2.318 123 K HA 0.752 5.073 4.320 0.002 0.000 0.249 123 K C -1.678 174.942 176.600 0.032 0.000 0.942 123 K CA -0.627 55.653 56.287 -0.013 0.000 0.808 123 K CB 2.777 35.250 32.500 -0.044 0.000 1.189 123 K HN 0.590 nan 8.250 nan 0.000 0.428 124 F N 3.554 123.423 119.950 -0.134 0.000 2.653 124 F HA 0.455 4.983 4.527 0.001 0.000 0.327 124 F C -1.689 174.053 175.800 -0.097 0.000 1.195 124 F CA -0.603 57.335 58.000 -0.103 0.000 0.993 124 F CB 0.880 39.838 39.000 -0.071 0.000 1.259 124 F HN 0.351 nan 8.300 nan 0.000 0.478 125 I N 5.626 126.031 120.570 -0.276 0.000 2.410 125 I HA 0.542 4.713 4.170 0.002 0.000 0.286 125 I C 0.173 176.089 176.117 -0.335 0.000 1.009 125 I CA -0.787 60.401 61.300 -0.187 0.000 1.111 125 I CB 1.791 39.715 38.000 -0.126 0.000 1.262 125 I HN 0.767 nan 8.210 nan 0.000 0.443 126 G N 5.873 114.583 108.800 -0.150 0.000 2.416 126 G HA2 0.669 4.630 3.960 0.002 0.000 0.324 126 G HA3 0.669 4.630 3.960 0.002 0.000 0.324 126 G C -0.668 174.316 174.900 0.139 0.000 1.194 126 G CA -0.470 44.646 45.100 0.026 0.000 0.922 126 G HN 0.484 nan 8.290 nan 0.000 0.467 127 V N 0.426 120.351 119.914 0.018 0.000 3.102 127 V HA 0.765 4.886 4.120 0.002 0.000 0.312 127 V C 0.508 176.480 176.094 -0.205 0.000 1.135 127 V CA -1.004 61.280 62.300 -0.027 0.000 1.022 127 V CB 1.815 33.605 31.823 -0.056 0.000 1.056 127 V HN 0.831 nan 8.190 nan 0.000 0.436 128 N N -0.220 118.417 118.700 -0.105 0.000 2.782 128 N HA -0.197 4.544 4.740 0.002 0.000 0.251 128 N C -0.730 174.638 175.510 -0.236 0.000 1.101 128 N CA 0.898 53.860 53.050 -0.147 0.000 0.764 128 N CB -1.620 36.770 38.487 -0.162 0.000 1.122 128 N HN 0.754 nan 8.380 nan 0.000 0.561 129 F N 1.096 121.027 119.950 -0.031 0.000 2.504 129 F HA 0.283 4.811 4.527 0.001 0.000 0.369 129 F C -1.202 174.576 175.800 -0.037 0.000 1.082 129 F CA -1.400 56.569 58.000 -0.052 0.000 1.216 129 F CB 0.158 39.095 39.000 -0.104 0.000 1.108 129 F HN -0.027 nan 8.300 nan 0.000 0.554 130 P HA -0.022 nan 4.420 nan 0.000 0.265 130 P C 0.640 177.973 177.300 0.054 0.000 1.193 130 P CA 0.154 63.289 63.100 0.059 0.000 0.765 130 P CB 0.747 32.467 31.700 0.033 0.000 0.823 131 S N 1.445 117.168 115.700 0.037 0.000 2.419 131 S HA -0.190 4.281 4.470 0.002 0.000 0.235 131 S C 1.102 175.701 174.600 -0.002 0.000 1.019 131 S CA 1.514 59.728 58.200 0.023 0.000 0.982 131 S CB -0.708 62.505 63.200 0.021 0.000 0.789 131 S HN 0.626 nan 8.310 nan 0.000 0.490 132 D N 0.742 121.136 120.400 -0.010 0.000 2.402 132 D HA 0.235 4.876 4.640 0.002 0.000 0.216 132 D C 0.788 177.055 176.300 -0.055 0.000 1.128 132 D CA -0.033 53.950 54.000 -0.029 0.000 0.833 132 D CB -0.196 40.593 40.800 -0.020 0.000 0.971 132 D HN 0.433 nan 8.370 nan 0.000 0.503 133 G N 1.828 110.589 108.800 -0.066 0.000 2.562 133 G HA2 0.295 4.256 3.960 0.002 0.000 0.275 133 G HA3 0.295 4.256 3.960 0.002 0.000 0.275 133 G C -1.375 173.395 174.900 -0.218 0.000 1.196 133 G CA -1.020 43.999 45.100 -0.134 0.000 0.908 133 G HN -0.154 nan 8.290 nan 0.000 0.524 134 P HA -0.116 nan 4.420 nan 0.000 0.218 134 P C 1.917 179.023 177.300 -0.323 0.000 1.148 134 P CA 0.675 63.547 63.100 -0.381 0.000 0.822 134 P CB 0.123 31.455 31.700 -0.614 0.000 0.784 135 V N -0.079 119.618 119.914 -0.362 0.000 2.283 135 V HA -0.168 3.953 4.120 0.002 0.000 0.243 135 V C 2.542 178.505 176.094 -0.220 0.000 1.039 135 V CA 1.701 63.813 62.300 -0.312 0.000 1.016 135 V CB -1.040 30.467 31.823 -0.527 0.000 0.650 135 V HN 0.030 nan 8.190 nan 0.000 0.449 136 M N -0.566 118.931 119.600 -0.172 0.000 2.562 136 M HA 0.024 4.505 4.480 0.002 0.000 0.257 136 M C 1.625 177.873 176.300 -0.087 0.000 1.099 136 M CA 1.047 56.292 55.300 -0.091 0.000 1.099 136 M CB -0.677 31.898 32.600 -0.041 0.000 1.427 136 M HN 0.343 nan 8.290 nan 0.000 0.489 137 Q N 0.530 120.263 119.800 -0.111 0.000 2.282 137 Q HA 0.147 4.488 4.340 0.002 0.000 0.206 137 Q C -0.047 175.882 176.000 -0.117 0.000 0.878 137 Q CA 0.016 55.759 55.803 -0.100 0.000 0.944 137 Q CB 0.368 29.050 28.738 -0.093 0.000 1.100 137 Q HN 0.444 nan 8.270 nan 0.000 0.509 138 K N 1.015 121.329 120.400 -0.144 0.000 3.148 138 K HA -0.163 4.158 4.320 0.002 0.000 0.267 138 K C 0.176 176.687 176.600 -0.148 0.000 0.996 138 K CA 0.324 56.510 56.287 -0.169 0.000 0.737 138 K CB -0.569 31.817 32.500 -0.189 0.000 1.308 138 K HN 0.017 nan 8.250 nan 0.000 0.470 139 K N 0.147 120.460 120.400 -0.144 0.000 2.397 139 K HA 0.020 4.341 4.320 0.002 0.000 0.202 139 K C 0.753 177.286 176.600 -0.111 0.000 1.022 139 K CA 0.447 56.663 56.287 -0.118 0.000 1.141 139 K CB 0.624 33.054 32.500 -0.116 0.000 0.857 139 K HN 0.524 nan 8.250 nan 0.000 0.514 140 T N -1.519 112.960 114.554 -0.125 0.000 2.875 140 T HA 0.545 4.896 4.350 0.002 0.000 0.284 140 T C 0.432 175.076 174.700 -0.093 0.000 0.995 140 T CA -0.671 61.364 62.100 -0.109 0.000 1.060 140 T CB 1.202 69.990 68.868 -0.133 0.000 0.967 140 T HN 0.029 nan 8.240 nan 0.000 0.476 141 L N 2.631 123.814 121.223 -0.066 0.000 2.839 141 L HA 0.567 4.908 4.340 0.002 0.000 0.259 141 L C 0.978 177.852 176.870 0.007 0.000 1.369 141 L CA -0.519 54.310 54.840 -0.018 0.000 0.845 141 L CB -0.107 41.950 42.059 -0.003 0.000 1.181 141 L HN 1.306 nan 8.230 nan 0.000 0.529 142 G N -0.664 108.121 108.800 -0.025 0.000 2.758 142 G HA2 -0.226 3.735 3.960 0.002 0.000 0.686 142 G HA3 -0.226 3.735 3.960 0.002 0.000 0.686 142 G C -1.082 173.806 174.900 -0.019 0.000 1.389 142 G CA -0.880 44.240 45.100 0.033 0.000 0.845 142 G HN 0.216 nan 8.290 nan 0.000 0.572 143 W N 0.819 122.212 121.300 0.155 0.000 2.381 143 W HA 0.574 5.235 4.660 0.002 0.000 0.329 143 W C 0.895 177.477 176.519 0.105 0.000 1.157 143 W CA -0.624 56.797 57.345 0.126 0.000 1.240 143 W CB 0.759 30.270 29.460 0.086 0.000 1.199 143 W HN 0.514 nan 8.180 nan 0.000 0.579 144 E N 3.372 123.784 120.200 0.353 0.000 2.418 144 E HA 0.042 4.393 4.350 0.002 0.000 0.261 144 E C -1.770 174.933 176.600 0.172 0.000 1.070 144 E CA -1.224 55.311 56.400 0.224 0.000 0.931 144 E CB -0.367 29.426 29.700 0.156 0.000 0.954 144 E HN 0.069 nan 8.360 nan 0.000 0.439 145 P HA 0.013 nan 4.420 nan 0.000 0.271 145 P C -0.486 176.812 177.300 -0.003 0.000 1.244 145 P CA -0.090 63.037 63.100 0.046 0.000 0.793 145 P CB 0.632 32.358 31.700 0.043 0.000 0.984 146 S N -1.512 114.154 115.700 -0.057 0.000 2.596 146 S HA 0.646 5.117 4.470 0.002 0.000 0.270 146 S C -1.149 173.391 174.600 -0.099 0.000 1.155 146 S CA -0.630 57.509 58.200 -0.101 0.000 0.827 146 S CB 1.313 64.386 63.200 -0.212 0.000 1.130 146 S HN 0.355 nan 8.310 nan 0.000 0.467 147 T N 1.371 115.876 114.554 -0.083 0.000 2.879 147 T HA 0.546 4.897 4.350 0.002 0.000 0.290 147 T C -1.256 173.426 174.700 -0.030 0.000 0.993 147 T CA -0.527 61.552 62.100 -0.036 0.000 0.975 147 T CB 1.605 70.472 68.868 -0.002 0.000 0.981 147 T HN 0.739 nan 8.240 nan 0.000 0.439 148 E N 2.109 122.272 120.200 -0.061 0.000 2.191 148 E HA 0.445 4.796 4.350 0.002 0.000 0.274 148 E C -0.547 175.909 176.600 -0.241 0.000 0.948 148 E CA -0.975 55.330 56.400 -0.158 0.000 0.802 148 E CB 0.977 30.548 29.700 -0.216 0.000 1.137 148 E HN 0.265 nan 8.360 nan 0.000 0.397 149 R N 4.856 125.159 120.500 -0.328 0.000 2.295 149 R HA 0.348 4.689 4.340 0.002 0.000 0.324 149 R C -1.587 174.349 176.300 -0.606 0.000 0.968 149 R CA -0.498 55.205 56.100 -0.662 0.000 0.837 149 R CB -0.029 30.035 30.300 -0.394 0.000 1.133 149 R HN 0.448 nan 8.270 nan 0.000 0.450 150 L N 5.435 126.128 121.223 -0.885 0.000 2.301 150 L HA 0.673 5.014 4.340 0.002 0.000 0.264 150 L C -0.911 175.620 176.870 -0.566 0.000 1.016 150 L CA -0.869 53.527 54.840 -0.739 0.000 0.821 150 L CB 1.574 43.051 42.059 -0.971 0.000 1.346 150 L HN 0.659 nan 8.230 nan 0.000 0.429 151 Y N -1.086 118.967 120.300 -0.411 0.000 2.687 151 Y HA 0.654 5.205 4.550 0.002 0.000 0.338 151 Y C -3.189 172.636 175.900 -0.124 0.000 1.189 151 Y CA -2.355 55.616 58.100 -0.215 0.000 1.097 151 Y CB 0.638 38.996 38.460 -0.171 0.000 1.342 151 Y HN 0.331 nan 8.280 nan 0.000 0.461 152 P HA 0.499 nan 4.420 nan 0.000 0.285 152 P C -1.124 176.227 177.300 0.085 0.000 1.259 152 P CA -0.131 62.944 63.100 -0.042 0.000 0.794 152 P CB 1.981 33.684 31.700 0.005 0.000 0.940 153 R N 2.404 122.907 120.500 0.004 0.000 2.561 153 R HA 0.313 4.653 4.340 0.002 0.000 0.266 153 R C -0.801 175.508 176.300 0.015 0.000 1.091 153 R CA -0.146 56.001 56.100 0.078 0.000 0.927 153 R CB 0.086 30.509 30.300 0.205 0.000 1.240 153 R HN 0.446 nan 8.270 nan 0.000 0.449 154 D N 3.124 123.540 120.400 0.027 0.000 2.837 154 D HA -0.145 4.495 4.640 0.002 0.000 0.230 154 D C 0.701 177.006 176.300 0.008 0.000 1.152 154 D CA 2.783 56.791 54.000 0.014 0.000 0.736 154 D CB -1.053 39.752 40.800 0.009 0.000 1.084 154 D HN 1.309 nan 8.370 nan 0.000 0.429 155 G N -2.122 106.683 108.800 0.009 0.000 2.155 155 G HA2 -0.119 3.841 3.960 0.002 0.000 0.257 155 G HA3 -0.119 3.841 3.960 0.002 0.000 0.257 155 G C 0.527 175.438 174.900 0.019 0.000 0.983 155 G CA 1.163 46.274 45.100 0.019 0.000 0.676 155 G HN 1.547 nan 8.290 nan 0.000 0.528 156 V N -3.633 116.258 119.914 -0.038 0.000 3.165 156 V HA 0.913 5.034 4.120 0.002 0.000 0.309 156 V C -0.196 175.732 176.094 -0.277 0.000 1.267 156 V CA -1.295 60.952 62.300 -0.088 0.000 1.067 156 V CB 1.977 33.798 31.823 -0.003 0.000 1.082 156 V HN 0.934 nan 8.190 nan 0.000 0.451 157 L N 1.477 122.452 121.223 -0.414 0.000 2.282 157 L HA 0.710 5.051 4.340 0.002 0.000 0.288 157 L C -0.218 176.513 176.870 -0.232 0.000 1.033 157 L CA 0.152 54.727 54.840 -0.441 0.000 0.807 157 L CB 0.795 42.454 42.059 -0.666 0.000 1.209 157 L HN 0.839 nan 8.230 nan 0.000 0.423 158 K N 3.294 123.413 120.400 -0.468 0.000 2.340 158 K HA 0.920 5.241 4.320 0.002 0.000 0.244 158 K C -0.782 175.463 176.600 -0.591 0.000 0.973 158 K CA -0.933 55.047 56.287 -0.511 0.000 0.828 158 K CB 2.167 34.289 32.500 -0.631 0.000 1.226 158 K HN 0.790 nan 8.250 nan 0.000 0.437 159 G N 1.255 109.861 108.800 -0.324 0.000 2.759 159 G HA2 0.484 4.445 3.960 0.002 0.000 0.297 159 G HA3 0.484 4.445 3.960 0.002 0.000 0.297 159 G C -1.641 173.171 174.900 -0.148 0.000 1.434 159 G CA -0.525 44.431 45.100 -0.239 0.000 0.980 159 G HN 0.419 nan 8.290 nan 0.000 0.531 160 E N -0.232 119.889 120.200 -0.132 0.000 2.312 160 E HA 0.771 5.122 4.350 0.002 0.000 0.267 160 E C -0.550 175.941 176.600 -0.183 0.000 0.894 160 E CA -0.629 55.692 56.400 -0.132 0.000 0.773 160 E CB 2.836 32.466 29.700 -0.116 0.000 1.241 160 E HN 0.534 nan 8.360 nan 0.000 0.432 161 I N 0.471 120.912 120.570 -0.214 0.000 2.692 161 I HA 0.309 4.480 4.170 0.002 0.000 0.293 161 I C -1.011 174.925 176.117 -0.302 0.000 1.200 161 I CA -0.876 60.273 61.300 -0.251 0.000 1.036 161 I CB 1.958 39.765 38.000 -0.321 0.000 1.258 161 I HN 0.469 nan 8.210 nan 0.000 0.421 162 H N 4.931 123.950 119.070 -0.085 0.000 2.820 162 H HA 0.371 4.928 4.556 0.002 0.000 0.278 162 H C -0.607 174.665 175.328 -0.093 0.000 1.142 162 H CA -0.258 55.751 56.048 -0.064 0.000 1.346 162 H CB 0.729 30.468 29.762 -0.039 0.000 1.438 162 H HN 0.344 nan 8.280 nan 0.000 0.473 163 K N 1.677 122.073 120.400 -0.007 0.000 2.210 163 K HA 0.861 5.182 4.320 0.002 0.000 0.236 163 K C -0.756 175.958 176.600 0.190 0.000 1.016 163 K CA -1.124 55.157 56.287 -0.009 0.000 0.913 163 K CB 1.834 34.126 32.500 -0.347 0.000 1.141 163 K HN 0.525 nan 8.250 nan 0.000 0.462 164 A N 1.391 124.418 122.820 0.344 0.000 2.513 164 A HA 0.437 4.758 4.320 0.002 0.000 0.296 164 A C -1.491 176.296 177.584 0.337 0.000 1.052 164 A CA -0.726 51.483 52.037 0.287 0.000 0.714 164 A CB 0.732 19.794 19.000 0.103 0.000 1.279 164 A HN 0.550 nan 8.150 nan 0.000 0.397 165 L N 2.029 123.312 121.223 0.100 0.000 2.334 165 L HA 0.433 4.774 4.340 0.002 0.000 0.277 165 L C 0.384 177.329 176.870 0.125 0.000 1.075 165 L CA -0.515 54.259 54.840 -0.110 0.000 0.804 165 L CB 1.576 43.443 42.059 -0.320 0.000 1.174 165 L HN 0.718 nan 8.230 nan 0.000 0.438 166 K N 3.236 123.673 120.400 0.063 0.000 2.185 166 K HA 0.558 4.879 4.320 0.002 0.000 0.271 166 K C -0.978 175.596 176.600 -0.043 0.000 1.013 166 K CA -0.415 55.873 56.287 0.002 0.000 0.943 166 K CB 1.070 33.573 32.500 0.006 0.000 0.998 166 K HN 0.387 nan 8.250 nan 0.000 0.468 167 L N 2.263 123.431 121.223 -0.092 0.000 2.334 167 L HA 0.374 4.715 4.340 0.002 0.000 0.273 167 L C 0.044 176.872 176.870 -0.069 0.000 1.013 167 L CA -1.065 53.736 54.840 -0.065 0.000 0.816 167 L CB 1.598 43.630 42.059 -0.046 0.000 1.278 167 L HN 0.442 nan 8.230 nan 0.000 0.431 168 K N 1.590 121.957 120.400 -0.056 0.000 2.484 168 K HA 0.289 4.610 4.320 0.002 0.000 0.280 168 K C 0.650 177.225 176.600 -0.042 0.000 1.013 168 K CA 0.985 57.246 56.287 -0.044 0.000 1.029 168 K CB 0.397 32.871 32.500 -0.043 0.000 0.902 168 K HN 0.866 nan 8.250 nan 0.000 0.481 169 G N 2.072 110.852 108.800 -0.034 0.000 2.603 169 G HA2 -0.202 3.759 3.960 0.002 0.000 0.245 169 G HA3 -0.202 3.759 3.960 0.002 0.000 0.245 169 G C 0.100 174.975 174.900 -0.042 0.000 1.195 169 G CA -0.469 44.613 45.100 -0.030 0.000 0.953 169 G HN 0.879 nan 8.290 nan 0.000 0.566 170 G N -1.565 107.206 108.800 -0.048 0.000 3.108 170 G HA2 0.926 4.887 3.960 0.002 0.000 0.268 170 G HA3 0.926 4.887 3.960 0.002 0.000 0.268 170 G C 0.670 175.503 174.900 -0.112 0.000 1.361 170 G CA 0.962 46.016 45.100 -0.077 0.000 1.047 170 G HN 2.706 nan 8.290 nan 0.000 0.540 171 G N -1.763 106.925 108.800 -0.187 0.000 2.655 171 G HA2 0.227 4.188 3.960 0.002 0.000 0.680 171 G HA3 0.227 4.188 3.960 0.002 0.000 0.680 171 G C -1.013 173.660 174.900 -0.379 0.000 1.302 171 G CA -0.278 44.719 45.100 -0.173 0.000 0.872 171 G HN 1.115 nan 8.290 nan 0.000 0.540 172 H N -1.619 117.503 119.070 0.086 0.000 2.851 172 H HA 0.583 5.140 4.556 0.002 0.000 0.372 172 H C -1.162 174.281 175.328 0.191 0.000 1.158 172 H CA -0.498 55.619 56.048 0.116 0.000 1.159 172 H CB 1.986 31.806 29.762 0.097 0.000 1.757 172 H HN 0.734 nan 8.280 nan 0.000 0.546 173 Y N 3.393 123.804 120.300 0.184 0.000 2.356 173 Y HA 0.397 4.948 4.550 0.002 0.000 0.334 173 Y C -1.402 174.637 175.900 0.232 0.000 0.958 173 Y CA -1.046 57.157 58.100 0.171 0.000 1.196 173 Y CB 0.271 38.800 38.460 0.116 0.000 1.137 173 Y HN 0.486 nan 8.280 nan 0.000 0.485 174 L N 5.810 127.036 121.223 0.004 0.000 2.399 174 L HA 0.529 4.870 4.340 0.002 0.000 0.266 174 L C -0.414 176.377 176.870 -0.131 0.000 1.114 174 L CA -0.782 54.050 54.840 -0.014 0.000 0.804 174 L CB 1.262 43.346 42.059 0.043 0.000 1.146 174 L HN 0.746 nan 8.230 nan 0.000 0.451 175 C N 2.159 121.446 119.300 -0.022 0.000 2.716 175 C HA 0.210 4.671 4.460 0.002 0.000 0.366 175 C C -0.268 174.727 174.990 0.008 0.000 1.073 175 C CA -0.660 58.276 59.018 -0.137 0.000 1.260 175 C CB 1.238 28.883 27.740 -0.159 0.000 1.755 175 C HN 0.894 nan 8.230 nan 0.000 0.475 176 E N 3.861 124.038 120.200 -0.038 0.000 2.194 176 E HA 0.398 4.749 4.350 0.002 0.000 0.284 176 E C -1.165 175.461 176.600 0.042 0.000 1.035 176 E CA -0.223 56.169 56.400 -0.014 0.000 0.836 176 E CB 0.576 30.249 29.700 -0.046 0.000 1.070 176 E HN 0.540 nan 8.360 nan 0.000 0.401 177 F N 3.528 123.319 119.950 -0.264 0.000 2.404 177 F HA 0.356 4.883 4.527 0.001 0.000 0.339 177 F C 0.341 176.004 175.800 -0.229 0.000 1.105 177 F CA -0.603 57.246 58.000 -0.251 0.000 1.087 177 F CB 1.240 40.078 39.000 -0.270 0.000 1.143 177 F HN 0.202 nan 8.300 nan 0.000 0.491 178 K N 2.360 122.705 120.400 -0.091 0.000 2.397 178 K HA 0.669 4.990 4.320 0.002 0.000 0.253 178 K C -1.075 175.429 176.600 -0.160 0.000 0.932 178 K CA -0.753 55.467 56.287 -0.112 0.000 0.795 178 K CB 2.299 34.733 32.500 -0.109 0.000 1.159 178 K HN 0.485 nan 8.250 nan 0.000 0.424 179 S N 2.081 117.657 115.700 -0.207 0.000 2.542 179 S HA 0.610 5.081 4.470 0.002 0.000 0.293 179 S C -0.847 173.476 174.600 -0.462 0.000 1.089 179 S CA -0.779 57.204 58.200 -0.361 0.000 0.961 179 S CB 1.068 63.964 63.200 -0.507 0.000 1.062 179 S HN 0.387 nan 8.310 nan 0.000 0.483 180 I N 2.290 122.569 120.570 -0.485 0.000 2.466 180 I HA 0.424 4.595 4.170 0.002 0.000 0.289 180 I C -1.513 174.372 176.117 -0.386 0.000 1.026 180 I CA -0.445 60.640 61.300 -0.358 0.000 1.078 180 I CB 1.088 38.993 38.000 -0.159 0.000 1.249 180 I HN 0.528 nan 8.210 nan 0.000 0.429 181 Y N 5.981 126.299 120.300 0.029 0.000 2.328 181 Y HA 0.700 5.251 4.550 0.002 0.000 0.336 181 Y C -0.268 175.769 175.900 0.229 0.000 0.960 181 Y CA -0.827 57.374 58.100 0.169 0.000 1.134 181 Y CB 1.602 40.075 38.460 0.021 0.000 1.166 181 Y HN 0.396 nan 8.280 nan 0.000 0.464 182 M N 3.513 123.369 119.600 0.426 0.000 2.018 182 M HA 0.559 5.040 4.480 0.002 0.000 0.311 182 M C -0.195 176.266 176.300 0.268 0.000 0.928 182 M CA -0.538 54.948 55.300 0.310 0.000 0.911 182 M CB 1.361 34.058 32.600 0.163 0.000 1.447 182 M HN 0.772 nan 8.290 nan 0.000 0.407 183 A N 2.772 125.697 122.820 0.176 0.000 2.511 183 A HA 0.152 4.473 4.320 0.002 0.000 0.242 183 A C 0.711 178.269 177.584 -0.043 0.000 1.069 183 A CA 0.072 52.033 52.037 -0.126 0.000 0.763 183 A CB 0.259 18.925 19.000 -0.558 0.000 1.001 183 A HN 0.911 nan 8.150 nan 0.000 0.498 184 K N 0.513 120.870 120.400 -0.072 0.000 2.525 184 K HA -0.009 4.312 4.320 0.002 0.000 0.192 184 K C 0.187 176.751 176.600 -0.060 0.000 1.029 184 K CA 1.068 57.320 56.287 -0.058 0.000 1.029 184 K CB -0.227 32.227 32.500 -0.076 0.000 0.814 184 K HN 0.787 nan 8.250 nan 0.000 0.503 185 K N -0.862 119.489 120.400 -0.082 0.000 2.555 185 K HA 0.370 4.690 4.320 0.002 0.000 0.279 185 K C -3.239 173.322 176.600 -0.065 0.000 0.986 185 K CA -2.152 54.099 56.287 -0.060 0.000 0.880 185 K CB 0.899 33.364 32.500 -0.059 0.000 1.474 185 K HN -0.367 nan 8.250 nan 0.000 0.433 186 P HA 0.016 nan 4.420 nan 0.000 0.262 186 P C -0.897 176.383 177.300 -0.034 0.000 1.199 186 P CA -0.411 62.681 63.100 -0.012 0.000 0.763 186 P CB 0.656 32.357 31.700 0.002 0.000 0.790 187 V N 0.754 120.652 119.914 -0.027 0.000 2.925 187 V HA 0.481 4.602 4.120 0.002 0.000 0.311 187 V C -0.266 175.876 176.094 0.080 0.000 1.104 187 V CA -1.485 60.791 62.300 -0.040 0.000 0.954 187 V CB 2.187 33.889 31.823 -0.203 0.000 1.022 187 V HN 0.310 nan 8.190 nan 0.000 0.427 188 K N 2.670 123.106 120.400 0.060 0.000 2.511 188 K HA 0.263 4.584 4.320 0.002 0.000 0.280 188 K C -0.757 175.930 176.600 0.145 0.000 1.008 188 K CA -0.033 56.301 56.287 0.078 0.000 1.050 188 K CB 0.137 32.660 32.500 0.039 0.000 0.889 188 K HN 0.726 nan 8.250 nan 0.000 0.484 189 L N 7.364 128.649 121.223 0.103 0.000 2.312 189 L HA 0.380 4.721 4.340 0.002 0.000 0.281 189 L C -1.623 175.253 176.870 0.009 0.000 1.070 189 L CA -2.063 52.800 54.840 0.038 0.000 0.805 189 L CB 1.101 43.146 42.059 -0.023 0.000 1.174 189 L HN 0.706 nan 8.230 nan 0.000 0.434 190 P HA 0.204 nan 4.420 nan 0.000 0.277 190 P C -0.176 177.161 177.300 0.061 0.000 1.276 190 P CA -0.347 62.741 63.100 -0.019 0.000 0.788 190 P CB 0.730 32.368 31.700 -0.103 0.000 1.114 191 G N -1.413 107.456 108.800 0.115 0.000 2.849 191 G HA2 0.254 4.215 3.960 0.002 0.000 0.174 191 G HA3 0.254 4.215 3.960 0.002 0.000 0.174 191 G C -1.179 173.911 174.900 0.317 0.000 1.370 191 G CA -0.541 44.677 45.100 0.197 0.000 1.040 191 G HN 0.469 nan 8.290 nan 0.000 0.582 192 Y N 1.080 121.494 120.300 0.191 0.000 2.402 192 Y HA 0.465 5.016 4.550 0.001 0.000 0.333 192 Y C -0.082 175.964 175.900 0.243 0.000 1.076 192 Y CA 0.210 58.403 58.100 0.155 0.000 1.299 192 Y CB 0.174 38.686 38.460 0.087 0.000 1.197 192 Y HN 0.565 nan 8.280 nan 0.000 0.517 193 Y N 2.688 122.838 120.300 -0.251 0.000 2.895 193 Y HA 0.575 5.126 4.550 0.002 0.000 0.339 193 Y C -2.447 173.147 175.900 -0.511 0.000 1.363 193 Y CA -2.208 55.797 58.100 -0.157 0.000 1.085 193 Y CB 0.707 39.097 38.460 -0.116 0.000 1.500 193 Y HN 0.390 nan 8.280 nan 0.000 0.442 194 Y N 0.038 120.248 120.300 -0.149 0.000 2.598 194 Y HA 0.778 5.329 4.550 0.002 0.000 0.340 194 Y C -0.865 174.920 175.900 -0.193 0.000 1.038 194 Y CA -1.358 56.596 58.100 -0.243 0.000 1.100 194 Y CB 2.447 40.853 38.460 -0.089 0.000 1.281 194 Y HN 0.551 nan 8.280 nan 0.000 0.488 195 V N 2.191 122.059 119.914 -0.076 0.000 2.569 195 V HA 0.282 4.403 4.120 0.002 0.000 0.301 195 V C -1.216 174.837 176.094 -0.067 0.000 1.044 195 V CA -1.002 61.247 62.300 -0.085 0.000 0.874 195 V CB 1.704 33.429 31.823 -0.163 0.000 1.002 195 V HN 0.670 nan 8.190 nan 0.000 0.424 196 D N 2.576 122.943 120.400 -0.054 0.000 2.210 196 D HA 0.694 5.335 4.640 0.002 0.000 0.249 196 D C -0.243 176.014 176.300 -0.071 0.000 1.062 196 D CA 0.144 54.110 54.000 -0.057 0.000 0.891 196 D CB 1.898 42.672 40.800 -0.042 0.000 1.186 196 D HN 0.520 nan 8.370 nan 0.000 0.432 197 S N 1.030 116.682 115.700 -0.079 0.000 2.546 197 S HA 0.525 4.996 4.470 0.002 0.000 0.274 197 S C -0.714 173.858 174.600 -0.047 0.000 1.121 197 S CA -0.932 57.218 58.200 -0.083 0.000 0.887 197 S CB 2.440 65.555 63.200 -0.142 0.000 1.094 197 S HN 0.362 nan 8.310 nan 0.000 0.474 198 K N 2.441 122.834 120.400 -0.011 0.000 2.578 198 K HA 0.549 4.870 4.320 0.002 0.000 0.250 198 K C -1.872 174.774 176.600 0.076 0.000 0.955 198 K CA -0.521 55.795 56.287 0.050 0.000 0.825 198 K CB 1.148 33.702 32.500 0.090 0.000 1.151 198 K HN 0.662 nan 8.250 nan 0.000 0.432 199 L N 3.889 125.175 121.223 0.106 0.000 2.322 199 L HA 0.555 4.896 4.340 0.002 0.000 0.281 199 L C -1.418 175.608 176.870 0.259 0.000 1.014 199 L CA -0.426 54.509 54.840 0.159 0.000 0.815 199 L CB 1.346 43.480 42.059 0.125 0.000 1.247 199 L HN 0.690 nan 8.230 nan 0.000 0.421 200 D N 5.556 126.128 120.400 0.287 0.000 2.646 200 D HA 0.364 5.005 4.640 0.002 0.000 0.245 200 D C -0.509 175.966 176.300 0.292 0.000 1.099 200 D CA -0.258 53.912 54.000 0.284 0.000 0.849 200 D CB 2.832 43.793 40.800 0.268 0.000 1.448 200 D HN 0.269 nan 8.370 nan 0.000 0.489 201 I N 2.578 123.314 120.570 0.277 0.000 2.294 201 I HA 0.016 4.187 4.170 0.002 0.000 0.295 201 I C 2.013 178.238 176.117 0.180 0.000 1.098 201 I CA 0.034 61.485 61.300 0.252 0.000 1.277 201 I CB 0.017 38.183 38.000 0.277 0.000 1.434 201 I HN 0.406 nan 8.210 nan 0.000 0.498 202 T N 1.541 116.179 114.554 0.141 0.000 2.942 202 T HA 0.014 4.365 4.350 0.002 0.000 0.265 202 T C 0.777 175.486 174.700 0.016 0.000 1.062 202 T CA 0.693 62.838 62.100 0.075 0.000 1.139 202 T CB 0.141 69.046 68.868 0.063 0.000 0.883 202 T HN 0.593 nan 8.240 nan 0.000 0.468 203 S N 0.436 116.132 115.700 -0.006 0.000 2.567 203 S HA 0.585 5.056 4.470 0.002 0.000 0.270 203 S C -1.544 172.967 174.600 -0.148 0.000 1.152 203 S CA -0.908 57.221 58.200 -0.118 0.000 0.835 203 S CB 1.564 64.677 63.200 -0.145 0.000 1.115 203 S HN 0.978 nan 8.310 nan 0.000 0.459 204 H N -0.489 118.395 119.070 -0.311 0.000 3.079 204 H HA 0.679 5.236 4.556 0.002 0.000 0.356 204 H C -0.570 174.495 175.328 -0.438 0.000 1.221 204 H CA -0.881 54.866 56.048 -0.502 0.000 1.185 204 H CB 0.239 29.444 29.762 -0.929 0.000 1.882 204 H HN 0.745 nan 8.280 nan 0.000 0.543 205 N N 0.703 119.214 118.700 -0.315 0.000 2.317 205 N HA -0.037 4.704 4.740 0.002 0.000 0.245 205 N C 1.075 176.482 175.510 -0.172 0.000 1.294 205 N CA 0.086 52.993 53.050 -0.237 0.000 0.924 205 N CB 0.644 39.031 38.487 -0.167 0.000 1.186 205 N HN 0.983 nan 8.380 nan 0.000 0.495 206 E N -0.787 119.347 120.200 -0.109 0.000 2.086 206 E HA -0.277 4.074 4.350 0.002 0.000 0.200 206 E C 0.097 176.709 176.600 0.020 0.000 1.012 206 E CA 2.199 58.577 56.400 -0.035 0.000 0.812 206 E CB -0.230 29.450 29.700 -0.032 0.000 0.743 206 E HN 0.794 nan 8.360 nan 0.000 0.453 207 D N -1.984 118.417 120.400 0.001 0.000 2.501 207 D HA -0.046 4.595 4.640 0.002 0.000 0.226 207 D C -0.487 175.882 176.300 0.115 0.000 1.198 207 D CA -0.701 53.339 54.000 0.067 0.000 0.830 207 D CB -0.749 40.063 40.800 0.019 0.000 1.014 207 D HN 0.320 nan 8.370 nan 0.000 0.496 208 Y N 0.138 120.363 120.300 -0.126 0.000 4.079 208 Y HA -0.322 4.229 4.550 0.002 0.000 0.223 208 Y C 1.735 177.484 175.900 -0.252 0.000 1.155 208 Y CA 1.159 59.105 58.100 -0.257 0.000 1.805 208 Y CB -2.542 35.766 38.460 -0.254 0.000 1.571 208 Y HN 0.338 nan 8.280 nan 0.000 0.654 209 T N -4.387 110.121 114.554 -0.075 0.000 3.067 209 T HA 0.330 4.681 4.350 0.002 0.000 0.261 209 T C 0.463 175.094 174.700 -0.114 0.000 1.110 209 T CA 0.755 62.822 62.100 -0.053 0.000 1.113 209 T CB 0.345 69.200 68.868 -0.021 0.000 0.917 209 T HN 0.039 nan 8.240 nan 0.000 0.499 210 V N 1.640 121.433 119.914 -0.201 0.000 2.569 210 V HA 0.656 4.777 4.120 0.002 0.000 0.301 210 V C -0.976 174.915 176.094 -0.339 0.000 1.044 210 V CA -0.936 61.230 62.300 -0.223 0.000 0.874 210 V CB 2.012 33.743 31.823 -0.154 0.000 1.002 210 V HN 0.214 nan 8.190 nan 0.000 0.424 211 V N 3.385 123.061 119.914 -0.397 0.000 2.808 211 V HA 0.562 4.683 4.120 0.002 0.000 0.308 211 V C -0.640 175.318 176.094 -0.227 0.000 1.099 211 V CA -0.754 61.273 62.300 -0.454 0.000 0.920 211 V CB 2.335 33.547 31.823 -1.018 0.000 1.014 211 V HN 0.898 nan 8.190 nan 0.000 0.425 212 E N 2.293 122.424 120.200 -0.115 0.000 2.195 212 E HA 0.650 5.001 4.350 0.002 0.000 0.271 212 E C -1.182 175.476 176.600 0.097 0.000 0.923 212 E CA -0.743 55.653 56.400 -0.007 0.000 0.790 212 E CB 2.519 32.211 29.700 -0.013 0.000 1.155 212 E HN 0.651 nan 8.360 nan 0.000 0.402 213 Q N 1.460 121.357 119.800 0.161 0.000 2.413 213 Q HA 0.430 4.771 4.340 0.002 0.000 0.276 213 Q C -1.609 174.549 176.000 0.264 0.000 1.099 213 Q CA -0.948 55.004 55.803 0.247 0.000 0.814 213 Q CB 2.632 31.561 28.738 0.319 0.000 1.379 213 Q HN 0.519 nan 8.270 nan 0.000 0.436 214 Y N 0.579 120.961 120.300 0.138 0.000 2.406 214 Y HA 0.367 4.918 4.550 0.002 0.000 0.340 214 Y C -1.334 174.633 175.900 0.112 0.000 0.975 214 Y CA -0.516 57.648 58.100 0.106 0.000 1.056 214 Y CB 1.780 40.291 38.460 0.085 0.000 1.210 214 Y HN 0.647 nan 8.280 nan 0.000 0.448 215 E N 6.132 126.030 120.200 -0.503 0.000 2.210 215 E HA 0.400 4.751 4.350 0.002 0.000 0.266 215 E C -1.458 174.776 176.600 -0.610 0.000 0.883 215 E CA -1.087 55.089 56.400 -0.373 0.000 0.761 215 E CB 1.396 31.002 29.700 -0.157 0.000 1.156 215 E HN 0.756 nan 8.360 nan 0.000 0.412 216 R N 2.615 122.944 120.500 -0.285 0.000 2.393 216 R HA 0.454 4.795 4.340 0.002 0.000 0.310 216 R C -1.439 174.822 176.300 -0.066 0.000 0.968 216 R CA -0.167 55.857 56.100 -0.126 0.000 0.867 216 R CB 1.525 31.869 30.300 0.073 0.000 1.124 216 R HN 0.508 nan 8.270 nan 0.000 0.450 217 T N 3.385 117.909 114.554 -0.049 0.000 3.109 217 T HA 0.304 4.655 4.350 0.002 0.000 0.311 217 T C -1.259 173.419 174.700 -0.036 0.000 1.011 217 T CA -0.765 61.305 62.100 -0.051 0.000 1.026 217 T CB 1.683 70.517 68.868 -0.057 0.000 1.047 217 T HN 0.575 nan 8.240 nan 0.000 0.448 218 E N 1.180 121.347 120.200 -0.055 0.000 2.275 218 E HA 0.649 5.000 4.350 0.002 0.000 0.270 218 E C -0.828 175.698 176.600 -0.124 0.000 0.882 218 E CA -0.874 55.482 56.400 -0.074 0.000 0.758 218 E CB 2.224 31.902 29.700 -0.036 0.000 1.195 218 E HN 0.770 nan 8.360 nan 0.000 0.419 219 A N 3.388 126.056 122.820 -0.253 0.000 2.316 219 A HA 0.803 5.124 4.320 0.002 0.000 0.284 219 A C -0.239 177.241 177.584 -0.173 0.000 1.115 219 A CA -0.278 51.600 52.037 -0.265 0.000 0.812 219 A CB 0.454 19.002 19.000 -0.753 0.000 1.064 219 A HN 0.755 nan 8.150 nan 0.000 0.489 220 R N 1.075 121.547 120.500 -0.048 0.000 2.728 220 R HA 0.402 4.743 4.340 0.002 0.000 0.274 220 R C -1.289 175.037 176.300 0.043 0.000 1.032 220 R CA -0.936 55.139 56.100 -0.042 0.000 0.866 220 R CB 0.539 30.844 30.300 0.009 0.000 1.263 220 R HN 0.714 nan 8.270 nan 0.000 0.475 221 H N 0.295 119.459 119.070 0.157 0.000 2.597 221 H HA 0.090 4.647 4.556 0.001 0.000 0.370 221 H C -0.317 175.140 175.328 0.215 0.000 1.281 221 H CA 0.038 56.230 56.048 0.239 0.000 1.422 221 H CB 0.639 30.507 29.762 0.177 0.000 1.524 221 H HN 0.608 nan 8.280 nan 0.000 0.607 222 H N 0.514 119.776 119.070 0.320 0.000 2.897 222 H HA -0.030 4.527 4.556 0.001 0.000 0.347 222 H C 1.160 176.488 175.328 0.001 0.000 1.068 222 H CA -0.114 55.943 56.048 0.016 0.000 1.426 222 H CB 0.459 30.240 29.762 0.031 0.000 1.410 222 H HN 0.431 nan 8.280 nan 0.000 0.597 223 L N 3.994 124.920 121.223 -0.495 0.000 2.187 223 L HA -0.215 4.126 4.340 0.002 0.000 0.213 223 L C 1.469 178.465 176.870 0.210 0.000 1.100 223 L CA 1.210 55.942 54.840 -0.181 0.000 0.765 223 L CB -0.346 41.531 42.059 -0.303 0.000 0.904 223 L HN 0.724 nan 8.230 nan 0.000 0.437 224 F N -0.936 119.123 119.950 0.182 0.000 2.765 224 F HA 0.141 4.668 4.527 0.001 0.000 0.302 224 F C 1.192 177.092 175.800 0.167 0.000 1.111 224 F CA -0.874 57.246 58.000 0.200 0.000 1.359 224 F CB 0.149 39.291 39.000 0.236 0.000 1.097 224 F HN -0.012 nan 8.300 nan 0.000 0.577 225 L N 0.000 121.430 121.223 0.346 0.000 2.949 225 L HA 0.000 4.341 4.340 0.002 0.000 0.249 225 L CA 0.000 54.947 54.840 0.178 0.000 0.813 225 L CB 0.000 42.149 42.059 0.149 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502