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 1ztj_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGTASVRG EWPWQVTLHT TRHLcGGSII GNQXXWILTA AHcVESPKIL DATA SEQUENCE RVYSGILNQA EIAEDSFFGV QEIIIHDQYK MAESGYDIAL LKLETTVNYA DATA SEQUENCE DSQRXPISLP SKGDRNIYTD cWVTGWGYRK LRDKXIQNTL QKAKIPLVTN DATA SEQUENCE EEcQKRYGHK ITHKMIcAYR EGKDAcKGDS GGSXXcVWHX XXXLVGITSW DATA SEQUENCE GEGcAQRERP GVYTNVVEYV DWILEKTQA 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.155 176.117 0.063 0.000 1.063 16 I CA 0.000 61.332 61.300 0.054 0.000 1.566 16 I CB 0.000 38.008 38.000 0.013 0.000 1.214 17 V N 3.042 122.995 119.914 0.064 0.000 2.483 17 V HA 0.676 4.796 4.120 0.000 0.000 0.295 17 V C 1.082 177.206 176.094 0.051 0.000 1.035 17 V CA 0.496 62.831 62.300 0.059 0.000 0.896 17 V CB 1.356 33.217 31.823 0.063 0.000 0.986 17 V HN 1.171 nan 8.190 nan 0.000 0.447 18 G N 3.410 112.233 108.800 0.039 0.000 2.179 18 G HA2 -0.145 3.815 3.960 0.000 0.000 0.257 18 G HA3 -0.145 3.815 3.960 0.000 0.000 0.257 18 G C 0.445 175.369 174.900 0.040 0.000 1.010 18 G CA 0.255 45.372 45.100 0.028 0.000 0.736 18 G HN 1.330 nan 8.290 nan 0.000 0.513 19 G N -1.996 106.835 108.800 0.051 0.000 2.613 19 G HA2 0.811 4.771 3.960 0.000 0.000 0.303 19 G HA3 0.811 4.771 3.960 0.000 0.000 0.303 19 G C -0.259 174.687 174.900 0.077 0.000 1.312 19 G CA 0.444 45.590 45.100 0.075 0.000 1.036 19 G HN 0.892 nan 8.290 nan 0.000 0.513 20 T N -1.781 112.837 114.554 0.108 0.000 2.901 20 T HA 0.601 4.951 4.350 0.000 0.000 0.293 20 T C 0.083 174.828 174.700 0.075 0.000 1.084 20 T CA 0.225 62.380 62.100 0.091 0.000 1.008 20 T CB 1.146 70.084 68.868 0.116 0.000 1.170 20 T HN 1.127 nan 8.240 nan 0.000 0.509 21 A N 2.272 125.123 122.820 0.051 0.000 2.540 21 A HA 0.489 4.809 4.320 0.000 0.000 0.239 21 A C 0.747 178.355 177.584 0.039 0.000 1.061 21 A CA 0.111 52.166 52.037 0.031 0.000 0.758 21 A CB -0.271 18.744 19.000 0.024 0.000 0.991 21 A HN 0.833 nan 8.150 nan 0.000 0.502 22 S N 1.577 117.293 115.700 0.028 0.000 2.617 22 S HA 0.447 4.917 4.470 0.000 0.000 0.269 22 S C 0.055 174.635 174.600 -0.034 0.000 1.292 22 S CA -0.577 57.652 58.200 0.049 0.000 1.010 22 S CB 0.546 63.821 63.200 0.124 0.000 0.944 22 S HN 0.751 nan 8.310 nan 0.000 0.536 23 V N 4.282 124.122 119.914 -0.123 0.000 2.607 23 V HA 0.372 4.492 4.120 0.000 0.000 0.289 23 V C 0.870 176.866 176.094 -0.165 0.000 1.053 23 V CA -0.651 61.562 62.300 -0.144 0.000 0.996 23 V CB 1.043 32.749 31.823 -0.194 0.000 0.995 23 V HN 0.917 nan 8.190 nan 0.000 0.476 24 R N 2.741 123.178 120.500 -0.106 0.000 2.502 24 R HA 0.275 4.615 4.340 0.000 0.000 0.292 24 R C 1.264 177.476 176.300 -0.147 0.000 0.998 24 R CA 1.236 57.283 56.100 -0.089 0.000 1.056 24 R CB -0.179 30.093 30.300 -0.047 0.000 0.939 24 R HN 1.154 nan 8.270 nan 0.000 0.411 25 G N 3.030 111.735 108.800 -0.158 0.000 2.184 25 G HA2 -0.369 3.591 3.960 0.000 0.000 0.264 25 G HA3 -0.369 3.591 3.960 0.000 0.000 0.264 25 G C 0.613 175.282 174.900 -0.384 0.000 0.975 25 G CA 0.579 45.554 45.100 -0.209 0.000 0.642 25 G HN 0.782 nan 8.290 nan 0.000 0.536 26 E N -0.914 118.964 120.200 -0.537 0.000 2.204 26 E HA 0.011 4.361 4.350 0.000 0.000 0.194 26 E C 0.670 176.384 176.600 -1.476 0.000 0.989 26 E CA 0.714 56.525 56.400 -0.982 0.000 0.824 26 E CB -0.029 29.009 29.700 -1.103 0.000 0.756 26 E HN 0.717 nan 8.360 nan 0.000 0.477 27 W N 0.665 121.506 121.300 -0.764 0.000 1.890 27 W HA 0.322 4.982 4.660 0.000 0.000 0.293 27 W C -1.967 173.872 176.519 -1.133 0.000 0.895 27 W CA -1.636 54.926 57.345 -1.304 0.000 1.968 27 W CB 1.224 30.098 29.460 -0.976 0.000 2.198 27 W HN 0.005 nan 8.180 nan 0.000 0.401 28 P HA -0.202 nan 4.420 nan 0.000 0.223 28 P C 0.787 178.019 177.300 -0.114 0.000 1.144 28 P CA 1.633 64.545 63.100 -0.313 0.000 0.783 28 P CB 0.040 31.639 31.700 -0.169 0.000 0.771 29 W N -0.310 121.013 121.300 0.038 0.000 3.077 29 W HA 0.348 5.008 4.660 0.000 0.000 0.266 29 W C 0.749 177.330 176.519 0.104 0.000 1.300 29 W CA -0.472 56.903 57.345 0.051 0.000 1.586 29 W CB -1.361 28.114 29.460 0.025 0.000 1.103 29 W HN -0.151 nan 8.180 nan 0.000 0.652 30 Q N 3.031 122.782 119.800 -0.083 0.000 2.297 30 Q HA 0.320 4.660 4.340 0.000 0.000 0.267 30 Q C -0.211 175.939 176.000 0.249 0.000 1.006 30 Q CA -0.170 55.682 55.803 0.081 0.000 0.896 30 Q CB 1.011 29.694 28.738 -0.093 0.000 1.186 30 Q HN 0.243 nan 8.270 nan 0.000 0.392 31 V N 0.847 120.961 119.914 0.334 0.000 3.046 31 V HA 0.807 4.927 4.120 0.000 0.000 0.316 31 V C -0.414 175.960 176.094 0.467 0.000 1.104 31 V CA -0.654 61.867 62.300 0.368 0.000 1.006 31 V CB 1.951 33.936 31.823 0.270 0.000 1.058 31 V HN 0.760 nan 8.190 nan 0.000 0.440 32 T N 2.884 117.629 114.554 0.318 0.000 2.770 32 T HA 0.599 4.949 4.350 0.000 0.000 0.283 32 T C -0.994 173.877 174.700 0.284 0.000 0.988 32 T CA -0.400 61.840 62.100 0.233 0.000 0.957 32 T CB 0.841 69.505 68.868 -0.339 0.000 0.930 32 T HN 0.984 nan 8.240 nan 0.000 0.443 33 L N 6.791 128.147 121.223 0.222 0.000 2.264 33 L HA 0.504 4.844 4.340 0.000 0.000 0.289 33 L C -0.383 176.592 176.870 0.175 0.000 1.044 33 L CA -0.076 54.858 54.840 0.158 0.000 0.807 33 L CB 0.360 42.444 42.059 0.042 0.000 1.192 33 L HN 0.749 nan 8.230 nan 0.000 0.425 34 H N 2.527 121.607 119.070 0.016 0.000 2.533 34 H HA 0.410 4.966 4.556 0.000 0.000 0.343 34 H C -0.765 174.536 175.328 -0.046 0.000 1.160 34 H CA -0.818 55.226 56.048 -0.008 0.000 1.218 34 H CB 2.116 31.941 29.762 0.104 0.000 1.566 34 H HN 0.563 nan 8.280 nan 0.000 0.522 35 T N 0.921 115.462 114.554 -0.021 0.000 2.841 35 T HA 0.134 4.485 4.350 0.000 0.000 0.283 35 T C -0.136 174.544 174.700 -0.034 0.000 1.000 35 T CA -0.841 61.238 62.100 -0.035 0.000 0.977 35 T CB 0.595 69.429 68.868 -0.056 0.000 0.979 35 T HN 0.709 nan 8.240 nan 0.000 0.446 36 T N 3.923 118.456 114.554 -0.035 0.000 3.364 36 T HA 0.488 4.838 4.350 0.000 0.000 0.323 36 T C 0.244 174.929 174.700 -0.026 0.000 1.323 36 T CA -0.690 61.390 62.100 -0.034 0.000 1.073 36 T CB -0.862 67.976 68.868 -0.051 0.000 1.150 36 T HN 1.116 nan 8.240 nan 0.000 0.727 37 R N -0.522 119.887 120.500 -0.151 0.000 3.379 37 R HA -0.206 4.134 4.340 0.000 0.000 0.456 37 R C -1.029 174.895 176.300 -0.627 0.000 0.806 37 R CA -0.345 55.583 56.100 -0.286 0.000 1.389 37 R CB -1.595 28.624 30.300 -0.136 0.000 2.121 37 R HN 0.765 nan 8.270 nan 0.000 0.499 38 H N 1.296 119.889 119.070 -0.795 0.000 2.886 38 H HA 0.291 4.848 4.556 0.000 0.000 0.329 38 H C 0.694 175.865 175.328 -0.262 0.000 1.044 38 H CA 0.484 56.112 56.048 -0.699 0.000 1.456 38 H CB 1.030 30.583 29.762 -0.349 0.000 1.464 38 H HN 0.489 nan 8.280 nan 0.000 0.573 39 L N 3.902 124.725 121.223 -0.666 0.000 2.435 39 L HA 0.353 4.693 4.340 0.000 0.000 0.195 39 L C -0.267 176.311 176.870 -0.486 0.000 1.072 39 L CA 0.845 55.439 54.840 -0.409 0.000 0.833 39 L CB 0.401 42.323 42.059 -0.228 0.000 1.081 39 L HN 0.697 nan 8.230 nan 0.000 0.485 40 c N -1.518 116.728 118.600 -0.590 0.000 3.318 40 c HA 0.749 5.319 4.570 0.000 0.000 0.322 40 c C 0.450 174.523 174.090 -0.027 0.000 1.398 40 c CA -0.703 55.476 56.329 -0.249 0.000 1.339 40 c CB 0.989 43.423 42.510 -0.128 0.000 1.668 40 c HN 0.560 nan 8.230 nan 0.000 0.462 41 G N -0.293 108.630 108.800 0.205 0.000 2.535 41 G HA2 0.754 4.714 3.960 0.000 0.000 0.303 41 G HA3 0.754 4.714 3.960 0.000 0.000 0.303 41 G C -0.279 174.745 174.900 0.208 0.000 1.237 41 G CA 0.271 45.572 45.100 0.336 0.000 0.986 41 G HN 1.439 nan 8.290 nan 0.000 0.494 42 G N -1.849 107.094 108.800 0.237 0.000 2.523 42 G HA2 0.518 4.478 3.960 0.000 0.000 0.291 42 G HA3 0.518 4.478 3.960 0.000 0.000 0.291 42 G C -1.391 173.648 174.900 0.231 0.000 1.450 42 G CA -0.312 44.903 45.100 0.192 0.000 0.790 42 G HN 0.839 nan 8.290 nan 0.000 0.496 43 S N -0.388 115.444 115.700 0.221 0.000 2.557 43 S HA 0.520 4.991 4.470 0.000 0.000 0.291 43 S C -0.119 174.623 174.600 0.236 0.000 1.116 43 S CA -0.454 57.911 58.200 0.275 0.000 0.992 43 S CB 1.339 64.695 63.200 0.260 0.000 1.028 43 S HN 0.547 nan 8.310 nan 0.000 0.484 44 I N 4.081 124.808 120.570 0.262 0.000 2.452 44 I HA 0.171 4.341 4.170 0.000 0.000 0.287 44 I C 1.055 177.281 176.117 0.182 0.000 1.079 44 I CA 0.222 61.649 61.300 0.211 0.000 1.387 44 I CB 0.343 38.467 38.000 0.207 0.000 1.404 44 I HN 0.732 nan 8.210 nan 0.000 0.522 45 I N 2.345 123.023 120.570 0.180 0.000 4.327 45 I HA 0.564 4.734 4.170 0.000 0.000 0.331 45 I C 0.626 176.844 176.117 0.170 0.000 1.348 45 I CA -0.171 61.208 61.300 0.132 0.000 1.152 45 I CB 0.695 38.761 38.000 0.110 0.000 1.151 45 I HN 0.515 nan 8.210 nan 0.000 0.410 46 G N 0.631 109.595 108.800 0.273 0.000 2.677 46 G HA2 0.228 4.188 3.960 0.000 0.000 0.291 46 G HA3 0.228 4.188 3.960 0.000 0.000 0.291 46 G C -0.862 174.249 174.900 0.351 0.000 1.435 46 G CA -0.593 44.718 45.100 0.351 0.000 0.826 46 G HN 0.002 nan 8.290 nan 0.000 0.491 47 N N -0.811 118.062 118.700 0.288 0.000 2.430 47 N HA -0.035 4.705 4.740 0.000 0.000 0.186 47 N C 0.954 176.396 175.510 -0.114 0.000 1.032 47 N CA 1.318 54.374 53.050 0.011 0.000 0.893 47 N CB 0.231 38.614 38.487 -0.173 0.000 0.957 47 N HN 0.595 nan 8.380 nan 0.000 0.442 52 I N 3.962 124.695 120.570 0.271 0.000 2.404 52 I HA 0.411 4.581 4.170 0.000 0.000 0.293 52 I C -0.585 175.668 176.117 0.227 0.000 0.992 52 I CA -1.117 60.305 61.300 0.204 0.000 1.149 52 I CB 1.351 39.433 38.000 0.136 0.000 1.315 52 I HN 0.336 nan 8.210 nan 0.000 0.446 53 L N 6.144 127.484 121.223 0.195 0.000 2.282 53 L HA 0.665 5.005 4.340 0.000 0.000 0.288 53 L C 0.066 177.015 176.870 0.132 0.000 1.033 53 L CA 0.633 55.577 54.840 0.172 0.000 0.807 53 L CB 1.480 43.631 42.059 0.153 0.000 1.209 53 L HN 0.811 nan 8.230 nan 0.000 0.423 54 T N 2.966 117.578 114.554 0.096 0.000 2.618 54 T HA 0.838 5.188 4.350 0.000 0.000 0.293 54 T C -1.231 173.449 174.700 -0.033 0.000 1.093 54 T CA -0.007 62.118 62.100 0.043 0.000 1.061 54 T CB 1.047 69.935 68.868 0.034 0.000 1.498 54 T HN 0.799 nan 8.240 nan 0.000 0.494 55 A N 0.229 122.985 122.820 -0.106 0.000 2.304 55 A HA 0.767 5.087 4.320 0.000 0.000 0.301 55 A C 1.306 178.694 177.584 -0.326 0.000 1.132 55 A CA 0.209 52.122 52.037 -0.207 0.000 0.819 55 A CB 0.511 19.363 19.000 -0.247 0.000 1.094 55 A HN 1.145 nan 8.150 nan 0.000 0.492 56 A N 0.742 123.309 122.820 -0.421 0.000 1.930 56 A HA -0.061 4.259 4.320 0.000 0.000 0.215 56 A C 1.702 178.941 177.584 -0.575 0.000 1.176 56 A CA 1.448 53.135 52.037 -0.583 0.000 0.632 56 A CB -0.907 17.475 19.000 -1.030 0.000 0.819 56 A HN 1.072 nan 8.150 nan 0.000 0.445 57 H N -1.903 116.901 119.070 -0.442 0.000 2.567 57 H HA 0.004 4.560 4.556 0.000 0.000 0.276 57 H C 0.126 175.425 175.328 -0.048 0.000 1.016 57 H CA 0.900 56.888 56.048 -0.100 0.000 1.186 57 H CB -0.738 29.053 29.762 0.049 0.000 1.351 57 H HN 0.301 nan 8.280 nan 0.000 0.605 58 c N 2.939 121.200 118.600 -0.565 0.000 3.247 58 c HA 0.336 4.906 4.570 0.000 0.000 0.573 58 c C -0.072 173.929 174.090 -0.149 0.000 1.106 58 c CA -0.152 55.962 56.329 -0.358 0.000 1.209 58 c CB -2.237 40.062 42.510 -0.353 0.000 1.460 58 c HN 0.521 nan 8.230 nan 0.000 0.634 59 V N 1.834 121.757 119.914 0.015 0.000 2.781 59 V HA -0.069 4.051 4.120 0.000 0.000 0.407 59 V C 0.176 176.280 176.094 0.017 0.000 0.687 59 V CA -0.186 62.120 62.300 0.010 0.000 1.935 59 V CB -0.943 30.882 31.823 0.002 0.000 2.447 59 V HN 0.695 nan 8.190 nan 0.000 0.480 60 E N 1.540 121.748 120.200 0.014 0.000 2.476 60 E HA 0.336 4.686 4.350 0.000 0.000 0.199 60 E C 0.601 177.211 176.600 0.016 0.000 1.021 60 E CA 0.761 57.172 56.400 0.018 0.000 0.907 60 E CB 1.208 30.917 29.700 0.015 0.000 0.974 60 E HN 0.578 nan 8.360 nan 0.000 0.489 61 S N 0.312 116.019 115.700 0.013 0.000 2.566 61 S HA 0.217 4.687 4.470 0.000 0.000 0.273 61 S C -2.329 172.277 174.600 0.010 0.000 1.157 61 S CA -1.432 56.776 58.200 0.012 0.000 0.938 61 S CB 1.348 64.554 63.200 0.009 0.000 1.087 61 S HN -0.176 nan 8.310 nan 0.000 0.474 62 P HA -0.002 nan 4.420 nan 0.000 0.230 62 P C 0.642 177.949 177.300 0.010 0.000 1.158 62 P CA 0.551 63.658 63.100 0.012 0.000 0.769 62 P CB 0.075 31.783 31.700 0.014 0.000 0.807 63 K N 0.498 120.904 120.400 0.010 0.000 2.280 63 K HA -0.057 4.263 4.320 0.000 0.000 0.202 63 K C 2.007 178.607 176.600 -0.000 0.000 1.047 63 K CA 1.186 57.480 56.287 0.011 0.000 0.942 63 K CB -0.469 32.037 32.500 0.011 0.000 0.739 63 K HN 0.363 nan 8.250 nan 0.000 0.457 64 I N -1.598 118.967 120.570 -0.008 0.000 3.793 64 I HA 0.115 4.285 4.170 0.000 0.000 0.315 64 I C 0.042 176.138 176.117 -0.035 0.000 1.275 64 I CA -0.152 61.135 61.300 -0.022 0.000 1.214 64 I CB -0.003 37.987 38.000 -0.017 0.000 1.018 64 I HN -0.125 nan 8.210 nan 0.000 0.439 65 L N 2.144 123.352 121.223 -0.025 0.000 2.343 65 L HA 0.575 4.915 4.340 0.000 0.000 0.275 65 L C -0.032 176.803 176.870 -0.060 0.000 1.056 65 L CA -0.461 54.364 54.840 -0.024 0.000 0.804 65 L CB 1.266 43.326 42.059 0.001 0.000 1.203 65 L HN 0.182 nan 8.230 nan 0.000 0.440 66 R N 1.843 122.299 120.500 -0.073 0.000 2.538 66 R HA 0.551 4.891 4.340 0.000 0.000 0.292 66 R C -1.527 174.715 176.300 -0.098 0.000 1.008 66 R CA -0.685 55.284 56.100 -0.218 0.000 0.896 66 R CB 2.645 32.595 30.300 -0.582 0.000 1.187 66 R HN 0.290 nan 8.270 nan 0.000 0.440 67 V N 4.218 124.100 119.914 -0.053 0.000 2.398 67 V HA 0.383 4.503 4.120 0.000 0.000 0.286 67 V C -1.000 175.077 176.094 -0.027 0.000 1.026 67 V CA -0.619 61.718 62.300 0.062 0.000 0.868 67 V CB 1.087 33.010 31.823 0.167 0.000 0.982 67 V HN 0.584 nan 8.190 nan 0.000 0.443 68 Y N 2.789 123.160 120.300 0.119 0.000 2.335 68 Y HA 0.576 5.126 4.550 0.000 0.000 0.338 68 Y C 0.691 176.689 175.900 0.164 0.000 0.977 68 Y CA -0.450 57.704 58.100 0.090 0.000 1.114 68 Y CB 2.074 40.455 38.460 -0.132 0.000 1.182 68 Y HN 0.702 nan 8.280 nan 0.000 0.463 69 S N 0.455 116.376 115.700 0.368 0.000 2.664 69 S HA 0.698 5.168 4.470 0.000 0.000 0.304 69 S C 0.708 175.459 174.600 0.251 0.000 1.099 69 S CA -0.447 57.945 58.200 0.320 0.000 1.003 69 S CB 1.538 64.958 63.200 0.366 0.000 1.092 69 S HN 1.417 nan 8.310 nan 0.000 0.525 70 G N 0.408 109.329 108.800 0.202 0.000 2.273 70 G HA2 -0.168 3.793 3.960 0.000 0.000 0.280 70 G HA3 -0.168 3.793 3.960 0.000 0.000 0.280 70 G C -0.213 174.774 174.900 0.146 0.000 1.047 70 G CA 0.211 45.398 45.100 0.145 0.000 0.869 70 G HN 0.658 nan 8.290 nan 0.000 0.502 71 I N -0.432 120.262 120.570 0.207 0.000 2.441 71 I HA 0.454 4.624 4.170 0.000 0.000 0.295 71 I C 1.024 177.349 176.117 0.347 0.000 0.994 71 I CA -0.826 60.603 61.300 0.214 0.000 1.144 71 I CB 1.465 39.544 38.000 0.133 0.000 1.314 71 I HN 0.104 nan 8.210 nan 0.000 0.445 72 L N 6.439 127.818 121.223 0.260 0.000 2.435 72 L HA 0.357 4.697 4.340 0.000 0.000 0.195 72 L C 0.250 177.355 176.870 0.392 0.000 1.072 72 L CA 1.118 56.117 54.840 0.266 0.000 0.833 72 L CB 0.112 42.240 42.059 0.116 0.000 1.081 72 L HN 0.590 nan 8.230 nan 0.000 0.485 73 N N -0.385 118.459 118.700 0.241 0.000 2.362 73 N HA 0.216 4.956 4.740 0.000 0.000 0.298 73 N C 0.150 175.690 175.510 0.051 0.000 1.048 73 N CA -0.568 52.598 53.050 0.194 0.000 0.858 73 N CB 1.280 39.825 38.487 0.097 0.000 1.218 73 N HN 0.071 nan 8.380 nan 0.000 0.488 74 Q N 1.121 120.903 119.800 -0.029 0.000 2.226 74 Q HA -0.131 4.209 4.340 0.000 0.000 0.204 74 Q C 1.637 177.560 176.000 -0.129 0.000 0.975 74 Q CA 0.945 56.629 55.803 -0.199 0.000 0.866 74 Q CB -0.303 28.313 28.738 -0.204 0.000 0.915 74 Q HN 0.793 nan 8.270 nan 0.000 0.440 75 A N 1.094 123.880 122.820 -0.057 0.000 2.070 75 A HA -0.193 4.127 4.320 0.000 0.000 0.220 75 A C 1.806 179.355 177.584 -0.059 0.000 1.159 75 A CA 1.220 53.230 52.037 -0.047 0.000 0.656 75 A CB -0.315 18.676 19.000 -0.016 0.000 0.800 75 A HN 0.418 nan 8.150 nan 0.000 0.453 76 E N -0.440 119.721 120.200 -0.064 0.000 2.268 76 E HA 0.001 4.351 4.350 0.000 0.000 0.195 76 E C -0.114 176.422 176.600 -0.106 0.000 0.995 76 E CA 0.197 56.561 56.400 -0.059 0.000 0.836 76 E CB -0.124 29.556 29.700 -0.033 0.000 0.763 76 E HN 0.643 nan 8.360 nan 0.000 0.491 77 I N 1.750 122.200 120.570 -0.199 0.000 2.322 77 I HA 0.198 4.368 4.170 0.000 0.000 0.292 77 I C 0.133 176.140 176.117 -0.184 0.000 1.060 77 I CA -0.461 60.649 61.300 -0.316 0.000 1.309 77 I CB 0.775 38.368 38.000 -0.678 0.000 1.415 77 I HN -0.014 nan 8.210 nan 0.000 0.492 78 A N 5.183 127.946 122.820 -0.096 0.000 0.000 78 A HA 0.458 4.778 4.320 0.000 0.000 0.000 78 A C 0.817 178.408 177.584 0.012 0.000 0.000 78 A CA -0.545 51.470 52.037 -0.037 0.000 0.000 78 A CB 0.949 19.938 19.000 -0.018 0.000 0.000 78 A HN 0.698 nan 8.150 nan 0.000 0.000 79 E N -0.058 120.154 120.200 0.021 0.000 2.160 79 E HA -0.174 4.176 4.350 0.000 0.000 0.195 79 E C -0.478 176.170 176.600 0.079 0.000 0.991 79 E CA 1.337 57.766 56.400 0.048 0.000 0.810 79 E CB -0.190 29.528 29.700 0.030 0.000 0.742 79 E HN 0.723 nan 8.360 nan 0.000 0.466 80 D N 0.672 121.108 120.400 0.060 0.000 2.312 80 D HA 0.109 4.749 4.640 0.000 0.000 0.252 80 D C -0.409 175.942 176.300 0.085 0.000 1.150 80 D CA -0.331 53.704 54.000 0.058 0.000 0.870 80 D CB 1.365 42.181 40.800 0.027 0.000 1.153 80 D HN -0.107 nan 8.370 nan 0.000 0.457 81 S N 0.659 116.400 115.700 0.068 0.000 2.600 81 S HA 0.870 5.340 4.470 0.000 0.000 0.300 81 S C -0.613 173.894 174.600 -0.155 0.000 1.087 81 S CA -0.991 57.130 58.200 -0.131 0.000 0.965 81 S CB 1.132 64.178 63.200 -0.256 0.000 1.089 81 S HN 0.614 nan 8.310 nan 0.000 0.496 82 F N -1.787 117.875 119.950 -0.481 0.000 2.745 82 F HA 0.829 5.356 4.527 0.000 0.000 0.316 82 F C -2.073 173.294 175.800 -0.721 0.000 1.155 82 F CA -1.979 55.562 58.000 -0.764 0.000 0.937 82 F CB 0.586 38.924 39.000 -1.104 0.000 1.361 82 F HN 0.450 nan 8.300 nan 0.000 0.472 83 F N 1.520 121.425 119.950 -0.076 0.000 2.427 83 F HA 0.681 5.208 4.527 0.000 0.000 0.346 83 F C 0.892 176.749 175.800 0.095 0.000 1.120 83 F CA -0.827 57.131 58.000 -0.070 0.000 1.033 83 F CB 1.516 40.477 39.000 -0.065 0.000 1.126 83 F HN 0.837 nan 8.300 nan 0.000 0.462 84 G N 1.713 110.635 108.800 0.203 0.000 2.572 84 G HA2 0.456 4.416 3.960 0.000 0.000 0.261 84 G HA3 0.456 4.416 3.960 0.000 0.000 0.261 84 G C -1.065 173.899 174.900 0.107 0.000 1.197 84 G CA -0.473 44.747 45.100 0.201 0.000 0.870 84 G HN 0.454 nan 8.290 nan 0.000 0.548 85 V N 1.127 121.080 119.914 0.066 0.000 2.357 85 V HA 0.207 4.327 4.120 0.000 0.000 0.284 85 V C 1.043 177.133 176.094 -0.006 0.000 1.018 85 V CA -0.335 61.974 62.300 0.016 0.000 0.841 85 V CB 1.242 33.077 31.823 0.020 0.000 0.991 85 V HN 0.996 nan 8.190 nan 0.000 0.437 86 Q N 3.586 123.358 119.800 -0.046 0.000 2.212 86 Q HA 0.117 4.457 4.340 0.000 0.000 0.199 86 Q C 0.574 176.553 176.000 -0.034 0.000 0.950 86 Q CA 1.020 56.794 55.803 -0.049 0.000 0.863 86 Q CB 0.625 29.310 28.738 -0.089 0.000 0.944 86 Q HN 0.819 nan 8.270 nan 0.000 0.465 87 E N -0.216 119.961 120.200 -0.037 0.000 2.363 87 E HA 0.323 4.673 4.350 0.000 0.000 0.281 87 E C -1.628 174.995 176.600 0.038 0.000 0.953 87 E CA -0.420 55.983 56.400 0.005 0.000 0.778 87 E CB 1.487 31.196 29.700 0.014 0.000 1.220 87 E HN 0.178 nan 8.360 nan 0.000 0.431 88 I N 5.245 125.850 120.570 0.058 0.000 2.339 88 I HA 0.362 4.532 4.170 0.000 0.000 0.290 88 I C -0.328 175.857 176.117 0.114 0.000 0.994 88 I CA -0.619 60.729 61.300 0.081 0.000 1.191 88 I CB 1.095 39.129 38.000 0.057 0.000 1.343 88 I HN 0.407 nan 8.210 nan 0.000 0.458 89 I N 7.714 128.384 120.570 0.166 0.000 2.359 89 I HA 0.406 4.576 4.170 0.000 0.000 0.284 89 I C -0.250 176.039 176.117 0.286 0.000 1.018 89 I CA -0.328 61.092 61.300 0.200 0.000 1.173 89 I CB 1.108 39.215 38.000 0.178 0.000 1.326 89 I HN 0.400 nan 8.210 nan 0.000 0.462 90 I N 4.928 125.645 120.570 0.244 0.000 2.392 90 I HA 0.239 4.409 4.170 0.000 0.000 0.295 90 I C 0.620 176.929 176.117 0.320 0.000 0.985 90 I CA -0.762 60.672 61.300 0.223 0.000 1.221 90 I CB 1.097 39.173 38.000 0.127 0.000 1.366 90 I HN 0.513 nan 8.210 nan 0.000 0.467 91 H N 5.876 125.018 119.070 0.121 0.000 3.094 91 H HA -0.102 4.455 4.556 0.000 0.000 0.320 91 H C 0.605 176.006 175.328 0.120 0.000 1.000 91 H CA 0.832 56.896 56.048 0.027 0.000 1.413 91 H CB 0.824 30.351 29.762 -0.391 0.000 1.405 91 H HN 0.639 nan 8.280 nan 0.000 0.586 92 D N 3.244 123.725 120.400 0.135 0.000 2.310 92 D HA -0.128 4.512 4.640 0.000 0.000 0.212 92 D C 1.012 177.384 176.300 0.120 0.000 0.965 92 D CA 1.004 55.083 54.000 0.132 0.000 0.879 92 D CB 0.385 41.226 40.800 0.069 0.000 0.921 92 D HN 0.690 nan 8.370 nan 0.000 0.510 93 Q N -0.956 118.970 119.800 0.211 0.000 2.319 93 Q HA -0.030 4.310 4.340 0.000 0.000 0.202 93 Q C 0.000 175.882 176.000 -0.197 0.000 0.896 93 Q CA -0.360 55.316 55.803 -0.211 0.000 0.942 93 Q CB 0.436 28.649 28.738 -0.875 0.000 1.083 93 Q HN 0.305 nan 8.270 nan 0.000 0.510 94 Y N 1.448 121.718 120.300 -0.050 0.000 2.511 94 Y HA -0.057 4.493 4.550 0.000 0.000 0.332 94 Y C 0.709 176.606 175.900 -0.005 0.000 1.177 94 Y CA 0.582 58.684 58.100 0.004 0.000 1.422 94 Y CB 0.551 39.034 38.460 0.039 0.000 1.271 94 Y HN -0.243 nan 8.280 nan 0.000 0.550 95 K N 5.353 125.164 120.400 -0.982 0.000 2.494 95 K HA 0.251 4.571 4.320 0.000 0.000 0.201 95 K C -0.745 175.217 176.600 -1.063 0.000 1.338 95 K CA 0.855 56.674 56.287 -0.780 0.000 0.935 95 K CB 0.440 32.720 32.500 -0.366 0.000 1.514 95 K HN 0.874 nan 8.250 nan 0.000 0.490 96 M N -2.684 116.383 119.600 -0.888 0.000 2.490 96 M HA 0.559 5.039 4.480 0.000 0.000 0.286 96 M C 0.345 176.621 176.300 -0.039 0.000 1.185 96 M CA -0.471 54.597 55.300 -0.386 0.000 0.912 96 M CB 1.873 34.331 32.600 -0.238 0.000 1.744 96 M HN -0.085 nan 8.290 nan 0.000 0.494 97 A N 1.267 124.181 122.820 0.156 0.000 1.896 97 A HA -0.208 4.112 4.320 0.000 0.000 0.220 97 A C 1.613 179.016 177.584 -0.300 0.000 1.206 97 A CA 2.673 54.733 52.037 0.038 0.000 0.647 97 A CB -1.189 17.705 19.000 -0.178 0.000 0.828 97 A HN 0.996 nan 8.150 nan 0.000 0.455 98 E N -0.325 119.449 120.200 -0.711 0.000 2.463 98 E HA -0.052 4.298 4.350 0.000 0.000 0.201 98 E C 1.608 177.949 176.600 -0.431 0.000 1.045 98 E CA 0.865 56.582 56.400 -1.139 0.000 0.872 98 E CB -0.082 28.996 29.700 -1.036 0.000 0.797 98 E HN 0.543 nan 8.360 nan 0.000 0.538 99 S N -0.593 114.981 115.700 -0.210 0.000 2.524 99 S HA 0.270 4.740 4.470 0.000 0.000 0.215 99 S C 0.556 175.177 174.600 0.036 0.000 0.986 99 S CA 0.299 58.455 58.200 -0.072 0.000 0.911 99 S CB 0.887 64.034 63.200 -0.088 0.000 0.805 99 S HN 0.487 nan 8.310 nan 0.000 0.501 100 G N 0.374 109.211 108.800 0.061 0.000 2.526 100 G HA2 -0.124 3.836 3.960 0.000 0.000 0.250 100 G HA3 -0.124 3.836 3.960 0.000 0.000 0.250 100 G C -0.466 174.525 174.900 0.152 0.000 1.289 100 G CA -0.465 44.667 45.100 0.053 0.000 0.947 100 G HN 0.252 nan 8.290 nan 0.000 0.517 101 Y N -1.282 119.002 120.300 -0.028 0.000 3.875 101 Y HA -0.193 4.357 4.550 0.000 0.000 0.216 101 Y C 1.088 176.880 175.900 -0.181 0.000 1.148 101 Y CA 1.383 59.345 58.100 -0.229 0.000 1.629 101 Y CB -1.122 37.166 38.460 -0.287 0.000 1.506 101 Y HN 0.736 nan 8.280 nan 0.000 0.629 102 D N 1.646 122.029 120.400 -0.028 0.000 2.551 102 D HA 0.405 5.045 4.640 0.000 0.000 0.223 102 D C -0.142 175.997 176.300 -0.269 0.000 1.144 102 D CA 0.320 54.270 54.000 -0.084 0.000 1.025 102 D CB -0.322 40.542 40.800 0.106 0.000 1.085 102 D HN 0.455 nan 8.370 nan 0.000 0.506 103 I N 0.849 121.184 120.570 -0.391 0.000 2.775 103 I HA 0.672 4.842 4.170 0.000 0.000 0.295 103 I C -1.884 174.086 176.117 -0.245 0.000 1.287 103 I CA -0.573 60.498 61.300 -0.381 0.000 1.029 103 I CB 1.745 39.325 38.000 -0.699 0.000 1.282 103 I HN 0.253 nan 8.210 nan 0.000 0.426 104 A N 6.935 129.737 122.820 -0.031 0.000 2.606 104 A HA 0.821 5.141 4.320 0.000 0.000 0.293 104 A C -2.172 175.571 177.584 0.266 0.000 1.082 104 A CA -0.556 51.578 52.037 0.160 0.000 0.685 104 A CB 1.800 20.815 19.000 0.026 0.000 1.284 104 A HN 0.633 nan 8.150 nan 0.000 0.408 105 L N 1.008 122.431 121.223 0.334 0.000 2.346 105 L HA 0.595 4.935 4.340 0.000 0.000 0.274 105 L C -1.024 176.022 176.870 0.293 0.000 1.007 105 L CA -0.517 54.517 54.840 0.322 0.000 0.818 105 L CB 1.844 44.072 42.059 0.282 0.000 1.284 105 L HN 0.608 nan 8.230 nan 0.000 0.424 106 L N 3.610 124.996 121.223 0.271 0.000 2.298 106 L HA 0.451 4.791 4.340 0.000 0.000 0.284 106 L C -0.210 176.674 176.870 0.025 0.000 1.013 106 L CA -0.516 54.406 54.840 0.135 0.000 0.824 106 L CB 1.666 43.774 42.059 0.083 0.000 1.221 106 L HN 0.513 nan 8.230 nan 0.000 0.418 107 K N 4.802 125.107 120.400 -0.158 0.000 2.262 107 K HA 0.476 4.796 4.320 0.000 0.000 0.282 107 K C -0.638 175.731 176.600 -0.385 0.000 1.066 107 K CA -0.538 55.357 56.287 -0.652 0.000 0.901 107 K CB 0.744 32.835 32.500 -0.682 0.000 1.089 107 K HN 0.531 nan 8.250 nan 0.000 0.476 108 L N 3.983 124.959 121.223 -0.412 0.000 2.417 108 L HA 0.122 4.462 4.340 0.000 0.000 0.268 108 L C 1.401 178.161 176.870 -0.182 0.000 1.158 108 L CA -0.188 54.521 54.840 -0.219 0.000 0.819 108 L CB 0.883 42.805 42.059 -0.229 0.000 1.112 108 L HN 0.775 nan 8.230 nan 0.000 0.458 109 E N 0.221 120.379 120.200 -0.071 0.000 2.204 109 E HA -0.093 4.257 4.350 0.000 0.000 0.194 109 E C 0.241 176.810 176.600 -0.052 0.000 0.989 109 E CA 1.203 57.568 56.400 -0.057 0.000 0.824 109 E CB 0.212 29.900 29.700 -0.019 0.000 0.756 109 E HN 0.812 nan 8.360 nan 0.000 0.477 110 T N -1.919 112.632 114.554 -0.006 0.000 2.887 110 T HA 0.351 4.701 4.350 0.000 0.000 0.292 110 T C -0.017 174.670 174.700 -0.022 0.000 1.087 110 T CA -1.013 61.094 62.100 0.011 0.000 1.009 110 T CB 1.800 70.708 68.868 0.067 0.000 1.203 110 T HN -0.029 nan 8.240 nan 0.000 0.518 111 T N -0.577 113.953 114.554 -0.041 0.000 2.889 111 T HA 0.564 4.914 4.350 0.000 0.000 0.291 111 T C 0.060 174.697 174.700 -0.105 0.000 0.995 111 T CA -0.740 61.284 62.100 -0.127 0.000 1.092 111 T CB 0.663 69.456 68.868 -0.126 0.000 0.954 111 T HN 0.595 nan 8.240 nan 0.000 0.506 112 V N 3.895 123.627 119.914 -0.303 0.000 2.488 112 V HA 0.233 4.353 4.120 0.000 0.000 0.277 112 V C 0.370 176.325 176.094 -0.232 0.000 1.046 112 V CA -0.918 61.221 62.300 -0.268 0.000 0.986 112 V CB 0.418 32.037 31.823 -0.340 0.000 0.989 112 V HN 0.847 nan 8.190 nan 0.000 0.475 113 N N 4.248 122.930 118.700 -0.030 0.000 2.406 113 N HA 0.266 5.006 4.740 0.000 0.000 0.251 113 N C -0.545 174.994 175.510 0.048 0.000 1.069 113 N CA -0.302 52.703 53.050 -0.075 0.000 0.947 113 N CB 0.706 39.199 38.487 0.009 0.000 1.111 113 N HN 0.467 nan 8.380 nan 0.000 0.497 114 Y N 1.230 121.561 120.300 0.052 0.000 2.550 114 Y HA 0.336 4.886 4.550 0.000 0.000 0.343 114 Y C 1.037 176.969 175.900 0.052 0.000 1.245 114 Y CA -0.749 57.384 58.100 0.056 0.000 1.462 114 Y CB 0.263 38.755 38.460 0.053 0.000 1.340 114 Y HN 0.538 nan 8.280 nan 0.000 0.604 115 A N 1.119 124.078 122.820 0.232 0.000 2.511 115 A HA 0.351 4.671 4.320 0.000 0.000 0.293 115 A C 0.365 178.000 177.584 0.086 0.000 1.098 115 A CA -0.551 51.563 52.037 0.129 0.000 0.643 115 A CB 0.381 19.443 19.000 0.104 0.000 1.302 115 A HN 0.556 nan 8.150 nan 0.000 0.446 116 D N 0.575 121.004 120.400 0.048 0.000 2.221 116 D HA -0.123 4.517 4.640 0.000 0.000 0.204 116 D C 1.973 178.270 176.300 -0.007 0.000 0.982 116 D CA 2.064 56.072 54.000 0.012 0.000 0.857 116 D CB 0.008 40.806 40.800 -0.002 0.000 0.934 116 D HN 0.585 nan 8.370 nan 0.000 0.475 117 S N -0.400 115.313 115.700 0.021 0.000 2.478 117 S HA -0.044 4.426 4.470 0.000 0.000 0.222 117 S C 0.844 175.469 174.600 0.042 0.000 1.008 117 S CA -0.203 58.006 58.200 0.015 0.000 0.928 117 S CB 0.118 63.341 63.200 0.039 0.000 0.781 117 S HN 0.343 nan 8.310 nan 0.000 0.518 118 Q N 0.841 120.693 119.800 0.087 0.000 2.309 118 Q HA 0.609 4.949 4.340 0.000 0.000 0.254 118 Q C -0.964 175.126 176.000 0.149 0.000 0.938 118 Q CA -0.972 54.911 55.803 0.133 0.000 0.789 118 Q CB 1.662 30.520 28.738 0.201 0.000 1.313 118 Q HN 0.550 nan 8.270 nan 0.000 0.438 122 I N 0.660 121.167 120.570 -0.105 0.000 2.412 122 I HA 0.398 4.568 4.170 0.000 0.000 0.296 122 I C 0.128 176.101 176.117 -0.239 0.000 0.987 122 I CA -0.262 60.790 61.300 -0.413 0.000 1.180 122 I CB 1.646 39.031 38.000 -1.025 0.000 1.340 122 I HN 0.390 nan 8.210 nan 0.000 0.455 123 S N 7.129 122.693 115.700 -0.227 0.000 2.562 123 S HA 0.347 4.817 4.470 0.000 0.000 0.281 123 S C -0.093 174.516 174.600 0.015 0.000 1.333 123 S CA -0.514 57.634 58.200 -0.086 0.000 1.052 123 S CB 0.646 63.790 63.200 -0.094 0.000 0.884 123 S HN 0.427 nan 8.310 nan 0.000 0.506 124 L N 3.988 125.257 121.223 0.077 0.000 2.418 124 L HA 0.376 4.716 4.340 0.000 0.000 0.265 124 L C -1.858 175.112 176.870 0.167 0.000 1.143 124 L CA -2.081 52.819 54.840 0.100 0.000 0.809 124 L CB 0.214 42.315 42.059 0.071 0.000 1.124 124 L HN 0.386 nan 8.230 nan 0.000 0.456 125 P HA 0.093 nan 4.420 nan 0.000 0.271 125 P C -1.003 176.287 177.300 -0.016 0.000 1.218 125 P CA -0.357 62.730 63.100 -0.021 0.000 0.780 125 P CB 0.909 32.612 31.700 0.006 0.000 0.901 126 S N 1.801 117.454 115.700 -0.077 0.000 2.525 126 S HA 0.152 4.622 4.470 0.000 0.000 0.278 126 S C 1.334 175.918 174.600 -0.027 0.000 1.234 126 S CA -0.712 57.467 58.200 -0.035 0.000 1.058 126 S CB 0.858 64.032 63.200 -0.043 0.000 0.983 126 S HN 0.325 nan 8.310 nan 0.000 0.495 127 K N 2.196 122.591 120.400 -0.008 0.000 2.173 127 K HA -0.167 4.153 4.320 0.000 0.000 0.207 127 K C 1.870 178.458 176.600 -0.021 0.000 1.046 127 K CA 1.379 57.662 56.287 -0.007 0.000 0.929 127 K CB -0.313 32.186 32.500 -0.001 0.000 0.720 127 K HN 0.773 nan 8.250 nan 0.000 0.453 128 G N 0.433 109.215 108.800 -0.030 0.000 2.848 128 G HA2 -0.130 3.830 3.960 0.000 0.000 0.208 128 G HA3 -0.130 3.830 3.960 0.000 0.000 0.208 128 G C 0.544 175.405 174.900 -0.065 0.000 1.152 128 G CA 0.209 45.284 45.100 -0.041 0.000 0.789 128 G HN 0.166 nan 8.290 nan 0.000 0.531 129 D N -0.113 120.244 120.400 -0.073 0.000 2.349 129 D HA 0.096 4.737 4.640 0.000 0.000 0.214 129 D C 2.260 178.506 176.300 -0.090 0.000 1.063 129 D CA -0.155 53.777 54.000 -0.113 0.000 0.847 129 D CB 0.097 40.817 40.800 -0.133 0.000 0.933 129 D HN 0.180 nan 8.370 nan 0.000 0.513 130 R N 1.262 121.735 120.500 -0.045 0.000 2.293 130 R HA -0.044 4.296 4.340 0.000 0.000 0.219 130 R C 0.505 176.774 176.300 -0.051 0.000 1.091 130 R CA 0.582 56.670 56.100 -0.019 0.000 1.004 130 R CB -0.256 30.039 30.300 -0.008 0.000 0.865 130 R HN 0.165 nan 8.270 nan 0.000 0.469 131 N N 1.430 120.076 118.700 -0.089 0.000 3.301 131 N HA 0.061 4.801 4.740 0.000 0.000 0.289 131 N C -0.505 174.907 175.510 -0.164 0.000 1.343 131 N CA -0.213 52.777 53.050 -0.100 0.000 1.136 131 N CB 0.128 38.566 38.487 -0.082 0.000 1.402 131 N HN 0.212 nan 8.380 nan 0.000 0.516 132 I N -2.039 118.299 120.570 -0.387 0.000 2.649 132 I HA 0.351 4.521 4.170 0.000 0.000 0.275 132 I C -1.353 174.624 176.117 -0.233 0.000 1.180 132 I CA -1.112 60.034 61.300 -0.257 0.000 1.049 132 I CB 0.199 38.117 38.000 -0.136 0.000 1.234 132 I HN -0.200 nan 8.210 nan 0.000 0.506 133 Y N 3.644 123.917 120.300 -0.046 0.000 2.677 133 Y HA 0.210 4.760 4.550 0.000 0.000 0.335 133 Y C 1.828 177.702 175.900 -0.043 0.000 1.162 133 Y CA 0.336 58.412 58.100 -0.041 0.000 1.483 133 Y CB 0.724 39.161 38.460 -0.037 0.000 1.209 133 Y HN 0.703 nan 8.280 nan 0.000 0.528 134 T N -2.898 111.721 114.554 0.108 0.000 3.040 134 T HA 0.133 4.483 4.350 0.000 0.000 0.266 134 T C -0.032 174.702 174.700 0.057 0.000 1.005 134 T CA -0.111 62.018 62.100 0.049 0.000 0.906 134 T CB 0.086 68.966 68.868 0.021 0.000 1.082 134 T HN 0.442 nan 8.240 nan 0.000 0.531 135 D N 1.037 121.499 120.400 0.103 0.000 2.443 135 D HA 0.379 5.020 4.640 0.000 0.000 0.281 135 D C -1.183 175.274 176.300 0.262 0.000 1.210 135 D CA -0.416 53.685 54.000 0.168 0.000 0.875 135 D CB -0.007 40.892 40.800 0.165 0.000 1.125 135 D HN 0.287 nan 8.370 nan 0.000 0.503 136 c N 2.504 121.176 118.600 0.120 0.000 2.382 136 c HA 0.686 5.256 4.570 0.000 0.000 0.327 136 c C -0.749 173.360 174.090 0.032 0.000 1.250 136 c CA -0.646 55.767 56.329 0.141 0.000 1.707 136 c CB -0.155 42.324 42.510 -0.052 0.000 2.272 136 c HN 0.531 nan 8.230 nan 0.000 0.506 137 W N 1.652 123.016 121.300 0.107 0.000 2.915 137 W HA 0.657 5.317 4.660 0.000 0.000 0.337 137 W C -0.480 175.925 176.519 -0.189 0.000 1.102 137 W CA -0.645 56.689 57.345 -0.017 0.000 1.224 137 W CB 1.245 30.711 29.460 0.011 0.000 1.416 137 W HN 0.421 nan 8.180 nan 0.000 0.503 138 V N 3.628 123.548 119.914 0.010 0.000 2.513 138 V HA 0.843 4.963 4.120 0.000 0.000 0.299 138 V C -0.363 175.640 176.094 -0.153 0.000 1.035 138 V CA -0.317 61.954 62.300 -0.049 0.000 0.889 138 V CB 1.455 33.313 31.823 0.059 0.000 0.988 138 V HN 0.617 nan 8.190 nan 0.000 0.440 139 T N 2.649 117.048 114.554 -0.258 0.000 2.906 139 T HA 0.994 5.344 4.350 0.000 0.000 0.295 139 T C -0.165 174.371 174.700 -0.273 0.000 1.075 139 T CA -0.258 61.604 62.100 -0.395 0.000 1.005 139 T CB 1.787 70.165 68.868 -0.816 0.000 1.136 139 T HN 1.743 nan 8.240 nan 0.000 0.498 140 G N -0.560 108.021 108.800 -0.366 0.000 2.321 140 G HA2 0.338 4.298 3.960 0.000 0.000 0.298 140 G HA3 0.338 4.298 3.960 0.000 0.000 0.298 140 G C -1.212 173.485 174.900 -0.338 0.000 1.385 140 G CA -0.857 44.073 45.100 -0.284 0.000 0.856 140 G HN 0.690 nan 8.290 nan 0.000 0.584 141 W N 1.203 122.460 121.300 -0.072 0.000 3.223 141 W HA 0.384 5.044 4.660 0.000 0.000 0.389 141 W C 1.148 177.607 176.519 -0.100 0.000 1.118 141 W CA -0.072 57.182 57.345 -0.152 0.000 1.902 141 W CB 0.777 30.018 29.460 -0.365 0.000 1.094 141 W HN 0.827 nan 8.180 nan 0.000 0.666 142 G N 0.117 109.021 108.800 0.173 0.000 2.611 142 G HA2 0.067 4.027 3.960 0.000 0.000 0.273 142 G HA3 0.067 4.027 3.960 0.000 0.000 0.273 142 G C -0.857 174.231 174.900 0.313 0.000 1.305 142 G CA -0.350 44.887 45.100 0.229 0.000 1.010 142 G HN -0.072 nan 8.290 nan 0.000 0.509 143 Y N -0.386 119.953 120.300 0.065 0.000 2.597 143 Y HA 0.109 4.659 4.550 0.000 0.000 0.336 143 Y C 2.000 177.922 175.900 0.037 0.000 1.216 143 Y CA -0.071 58.058 58.100 0.049 0.000 1.463 143 Y CB 0.638 39.127 38.460 0.049 0.000 1.303 143 Y HN 0.394 nan 8.280 nan 0.000 0.576 144 R N 1.995 122.580 120.500 0.141 0.000 2.359 144 R HA 0.118 4.458 4.340 0.000 0.000 0.231 144 R C -0.250 176.098 176.300 0.080 0.000 0.913 144 R CA 0.121 56.272 56.100 0.084 0.000 1.075 144 R CB 0.173 30.497 30.300 0.039 0.000 1.087 144 R HN 0.698 nan 8.270 nan 0.000 0.515 145 K N -0.945 119.528 120.400 0.120 0.000 2.894 145 K HA 0.100 4.420 4.320 0.000 0.000 0.293 145 K C -1.283 175.420 176.600 0.171 0.000 1.091 145 K CA -0.812 55.538 56.287 0.106 0.000 0.865 145 K CB 0.376 32.904 32.500 0.047 0.000 1.441 145 K HN -0.142 nan 8.250 nan 0.000 0.361 146 L N 2.383 123.698 121.223 0.153 0.000 2.499 146 L HA 0.141 4.481 4.340 0.000 0.000 0.281 146 L C 0.832 177.797 176.870 0.158 0.000 1.234 146 L CA 0.370 55.325 54.840 0.191 0.000 0.839 146 L CB -0.056 42.073 42.059 0.117 0.000 1.104 146 L HN 0.765 nan 8.230 nan 0.000 0.500 147 R N 0.314 120.942 120.500 0.214 0.000 3.516 147 R HA -0.245 4.095 4.340 0.000 0.000 0.271 147 R C -0.394 175.873 176.300 -0.054 0.000 1.098 147 R CA 0.721 56.891 56.100 0.116 0.000 0.732 147 R CB -1.394 28.944 30.300 0.062 0.000 1.152 147 R HN 0.725 nan 8.270 nan 0.000 0.455 148 D N 0.259 120.482 120.400 -0.295 0.000 2.415 148 D HA 0.461 5.101 4.640 0.000 0.000 0.265 148 D C 0.348 175.980 176.300 -1.114 0.000 1.206 148 D CA 0.162 53.789 54.000 -0.622 0.000 1.113 148 D CB 0.750 41.248 40.800 -0.503 0.000 1.192 148 D HN 0.227 nan 8.370 nan 0.000 0.586 152 Q N 3.190 123.056 119.800 0.112 0.000 2.259 152 Q HA 0.286 4.626 4.340 0.000 0.000 0.246 152 Q C 0.820 176.936 176.000 0.194 0.000 0.920 152 Q CA -0.215 55.659 55.803 0.118 0.000 0.895 152 Q CB 1.578 30.384 28.738 0.112 0.000 1.220 152 Q HN 0.631 nan 8.270 nan 0.000 0.439 153 N N 0.951 119.736 118.700 0.142 0.000 2.109 153 N HA -0.084 4.656 4.740 0.000 0.000 0.188 153 N C -0.345 175.341 175.510 0.292 0.000 1.034 153 N CA 1.083 54.224 53.050 0.151 0.000 0.846 153 N CB 0.331 38.864 38.487 0.077 0.000 1.010 153 N HN 0.401 nan 8.380 nan 0.000 0.425 154 T N 1.643 116.323 114.554 0.210 0.000 2.771 154 T HA 0.269 4.619 4.350 0.000 0.000 0.291 154 T C -0.260 174.448 174.700 0.012 0.000 0.954 154 T CA -0.675 61.525 62.100 0.167 0.000 1.045 154 T CB 1.134 70.047 68.868 0.075 0.000 0.917 154 T HN 0.172 nan 8.240 nan 0.000 0.484 155 L N 4.656 125.768 121.223 -0.186 0.000 2.628 155 L HA 0.062 4.402 4.340 0.000 0.000 0.274 155 L C 0.264 176.919 176.870 -0.359 0.000 1.209 155 L CA 0.715 55.084 54.840 -0.785 0.000 0.930 155 L CB 0.108 41.681 42.059 -0.810 0.000 1.183 155 L HN 0.510 nan 8.230 nan 0.000 0.492 156 Q N 5.194 124.790 119.800 -0.340 0.000 2.205 156 Q HA 0.480 4.820 4.340 0.000 0.000 0.249 156 Q C -0.728 175.190 176.000 -0.138 0.000 0.948 156 Q CA -0.547 55.171 55.803 -0.142 0.000 0.895 156 Q CB 1.822 30.514 28.738 -0.075 0.000 1.249 156 Q HN 0.702 nan 8.270 nan 0.000 0.458 157 K N -1.329 119.080 120.400 0.016 0.000 2.477 157 K HA 0.896 5.216 4.320 0.000 0.000 0.255 157 K C -1.607 175.151 176.600 0.264 0.000 0.952 157 K CA -1.048 55.301 56.287 0.103 0.000 0.826 157 K CB 2.131 34.800 32.500 0.282 0.000 1.331 157 K HN 0.489 nan 8.250 nan 0.000 0.437 158 A N 1.996 124.993 122.820 0.295 0.000 2.488 158 A HA 0.402 4.722 4.320 0.000 0.000 0.295 158 A C -1.565 175.942 177.584 -0.129 0.000 1.045 158 A CA -0.878 51.240 52.037 0.135 0.000 0.703 158 A CB 1.630 20.669 19.000 0.064 0.000 1.271 158 A HN 0.752 nan 8.150 nan 0.000 0.400 159 K N 2.637 122.632 120.400 -0.675 0.000 2.258 159 K HA 0.668 4.988 4.320 0.000 0.000 0.284 159 K C -1.219 175.113 176.600 -0.447 0.000 1.051 159 K CA -0.083 55.499 56.287 -1.175 0.000 0.923 159 K CB 0.316 31.843 32.500 -1.623 0.000 1.046 159 K HN 0.624 nan 8.250 nan 0.000 0.474 160 I N 6.767 127.093 120.570 -0.405 0.000 2.569 160 I HA 0.317 4.487 4.170 0.000 0.000 0.290 160 I C -2.227 173.648 176.117 -0.404 0.000 1.088 160 I CA -2.510 58.554 61.300 -0.393 0.000 1.047 160 I CB 2.235 40.078 38.000 -0.263 0.000 1.237 160 I HN 0.599 nan 8.210 nan 0.000 0.421 161 P HA 0.194 nan 4.420 nan 0.000 0.275 161 P C -0.847 176.298 177.300 -0.259 0.000 1.227 161 P CA -0.461 62.441 63.100 -0.330 0.000 0.781 161 P CB 1.180 32.678 31.700 -0.336 0.000 0.906 162 L N 3.216 124.342 121.223 -0.161 0.000 2.436 162 L HA 0.234 4.574 4.340 0.000 0.000 0.265 162 L C 0.639 177.453 176.870 -0.095 0.000 1.168 162 L CA -0.147 54.620 54.840 -0.121 0.000 0.815 162 L CB 0.719 42.745 42.059 -0.054 0.000 1.109 162 L HN 0.282 nan 8.230 nan 0.000 0.462 163 V N -1.359 118.512 119.914 -0.073 0.000 2.769 163 V HA 0.759 4.880 4.120 0.000 0.000 0.312 163 V C 0.135 176.216 176.094 -0.023 0.000 1.061 163 V CA -0.730 61.542 62.300 -0.048 0.000 0.931 163 V CB 1.402 33.199 31.823 -0.043 0.000 1.010 163 V HN 0.887 nan 8.190 nan 0.000 0.433 164 T N 0.747 115.294 114.554 -0.013 0.000 2.903 164 T HA 0.133 4.483 4.350 0.000 0.000 0.314 164 T C 0.825 175.531 174.700 0.011 0.000 1.078 164 T CA 0.451 62.550 62.100 -0.001 0.000 1.114 164 T CB 0.181 69.049 68.868 -0.000 0.000 0.987 164 T HN 0.758 nan 8.240 nan 0.000 0.548 165 N N 0.971 119.682 118.700 0.019 0.000 2.223 165 N HA -0.058 4.682 4.740 0.000 0.000 0.185 165 N C 1.734 177.268 175.510 0.040 0.000 1.016 165 N CA 1.003 54.073 53.050 0.032 0.000 0.863 165 N CB -0.379 38.133 38.487 0.042 0.000 0.983 165 N HN 0.711 nan 8.380 nan 0.000 0.429 166 E N 0.373 120.591 120.200 0.030 0.000 2.051 166 E HA -0.180 4.170 4.350 0.000 0.000 0.192 166 E C 1.823 178.443 176.600 0.033 0.000 0.991 166 E CA 1.019 57.438 56.400 0.031 0.000 0.799 166 E CB -0.245 29.467 29.700 0.019 0.000 0.748 166 E HN 0.437 nan 8.360 nan 0.000 0.449 167 E N 0.061 120.276 120.200 0.024 0.000 2.106 167 E HA -0.158 4.192 4.350 0.000 0.000 0.192 167 E C 1.950 178.572 176.600 0.035 0.000 0.984 167 E CA 1.220 57.633 56.400 0.020 0.000 0.806 167 E CB -0.623 29.080 29.700 0.006 0.000 0.750 167 E HN 0.297 nan 8.360 nan 0.000 0.458 168 c N 0.306 118.936 118.600 0.051 0.000 2.446 168 c HA -0.064 4.506 4.570 0.000 0.000 0.277 168 c C 2.685 176.872 174.090 0.162 0.000 1.275 168 c CA 1.349 57.737 56.329 0.098 0.000 1.727 168 c CB -1.000 41.553 42.510 0.072 0.000 2.010 168 c HN 0.596 nan 8.230 nan 0.000 0.486 169 Q N 1.124 120.999 119.800 0.124 0.000 2.135 169 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 169 Q C 2.132 178.209 176.000 0.128 0.000 0.981 169 Q CA 1.886 57.778 55.803 0.147 0.000 0.856 169 Q CB -0.343 28.458 28.738 0.105 0.000 0.902 169 Q HN 0.644 nan 8.270 nan 0.000 0.425 170 K N -0.628 119.818 120.400 0.076 0.000 2.147 170 K HA -0.081 4.239 4.320 0.000 0.000 0.205 170 K C 1.754 178.360 176.600 0.011 0.000 1.049 170 K CA 1.021 57.333 56.287 0.041 0.000 0.936 170 K CB 0.096 32.607 32.500 0.019 0.000 0.722 170 K HN 0.099 nan 8.250 nan 0.000 0.446 171 R N -0.366 120.125 120.500 -0.015 0.000 2.275 171 R HA 0.082 4.422 4.340 0.000 0.000 0.199 171 R C 0.081 176.157 176.300 -0.374 0.000 0.989 171 R CA 0.628 56.611 56.100 -0.194 0.000 1.016 171 R CB -0.042 30.101 30.300 -0.261 0.000 0.918 171 R HN 0.188 nan 8.270 nan 0.000 0.473 172 Y N -1.098 119.253 120.300 0.086 0.000 2.477 172 Y HA 0.361 4.911 4.550 0.000 0.000 0.347 172 Y C 1.414 177.437 175.900 0.203 0.000 0.981 172 Y CA -0.489 57.716 58.100 0.175 0.000 1.033 172 Y CB 1.932 40.507 38.460 0.191 0.000 1.245 172 Y HN 0.152 nan 8.280 nan 0.000 0.455 173 G N 0.964 109.889 108.800 0.208 0.000 2.353 173 G HA2 -0.355 3.605 3.960 0.000 0.000 0.289 173 G HA3 -0.355 3.605 3.960 0.000 0.000 0.289 173 G C -0.030 174.822 174.900 -0.080 0.000 1.052 173 G CA 1.769 46.906 45.100 0.062 0.000 0.682 173 G HN 0.752 nan 8.290 nan 0.000 0.563 174 H N -2.005 117.153 119.070 0.145 0.000 2.824 174 H HA 0.723 5.279 4.556 0.000 0.000 0.345 174 H C -0.179 175.216 175.328 0.112 0.000 1.252 174 H CA -0.743 55.369 56.048 0.107 0.000 1.246 174 H CB 1.225 31.083 29.762 0.160 0.000 1.908 174 H HN 0.070 nan 8.280 nan 0.000 0.601 175 K N 1.717 122.256 120.400 0.232 0.000 2.449 175 K HA 0.280 4.600 4.320 0.000 0.000 0.257 175 K C -1.474 175.229 176.600 0.173 0.000 0.989 175 K CA -0.418 55.964 56.287 0.158 0.000 0.916 175 K CB 0.069 32.625 32.500 0.094 0.000 1.136 175 K HN 0.438 nan 8.250 nan 0.000 0.439 176 I N 5.406 126.076 120.570 0.166 0.000 2.294 176 I HA 0.086 4.256 4.170 0.000 0.000 0.295 176 I C 0.788 176.958 176.117 0.089 0.000 1.098 176 I CA -0.150 61.227 61.300 0.129 0.000 1.277 176 I CB -0.232 37.831 38.000 0.106 0.000 1.434 176 I HN 0.745 nan 8.210 nan 0.000 0.498 177 T N 2.864 117.453 114.554 0.058 0.000 2.788 177 T HA 0.165 4.515 4.350 0.000 0.000 0.280 177 T C 1.571 176.275 174.700 0.007 0.000 0.984 177 T CA -0.317 61.801 62.100 0.030 0.000 0.972 177 T CB 0.784 69.612 68.868 -0.067 0.000 1.039 177 T HN 0.667 nan 8.240 nan 0.000 0.530 178 H N -0.131 118.924 119.070 -0.026 0.000 2.559 178 H HA 0.155 4.711 4.556 0.000 0.000 0.273 178 H C 0.927 176.218 175.328 -0.060 0.000 1.000 178 H CA 0.518 56.544 56.048 -0.036 0.000 1.195 178 H CB -0.201 29.537 29.762 -0.040 0.000 1.368 178 H HN 0.654 nan 8.280 nan 0.000 0.592 179 K N 0.429 120.547 120.400 -0.470 0.000 2.417 179 K HA 0.251 4.571 4.320 0.000 0.000 0.196 179 K C 0.126 176.653 176.600 -0.120 0.000 1.023 179 K CA 0.039 56.095 56.287 -0.385 0.000 1.122 179 K CB 0.477 32.626 32.500 -0.585 0.000 0.850 179 K HN 0.261 nan 8.250 nan 0.000 0.521 180 M N 0.643 120.200 119.600 -0.071 0.000 2.662 180 M HA 0.466 4.946 4.480 0.000 0.000 0.310 180 M C -1.147 175.153 176.300 0.000 0.000 1.204 180 M CA -1.024 54.270 55.300 -0.010 0.000 0.891 180 M CB 2.453 35.054 32.600 0.001 0.000 1.732 180 M HN -0.104 nan 8.290 nan 0.000 0.467 181 I N 0.624 121.201 120.570 0.013 0.000 2.656 181 I HA 0.528 4.698 4.170 0.000 0.000 0.292 181 I C -1.463 174.669 176.117 0.024 0.000 1.144 181 I CA -0.141 61.163 61.300 0.007 0.000 1.038 181 I CB 1.445 39.442 38.000 -0.005 0.000 1.244 181 I HN 0.801 nan 8.210 nan 0.000 0.420 182 c N 5.409 124.004 118.600 -0.007 0.000 2.470 182 c HA 1.016 5.586 4.570 0.000 0.000 0.341 182 c C -0.005 174.069 174.090 -0.028 0.000 1.190 182 c CA -0.487 55.849 56.329 0.010 0.000 1.904 182 c CB 0.929 43.421 42.510 -0.030 0.000 2.354 182 c HN 0.884 nan 8.230 nan 0.000 0.509 183 A N 0.766 123.592 122.820 0.010 0.000 2.517 183 A HA 0.719 5.039 4.320 0.000 0.000 0.297 183 A C -1.800 175.747 177.584 -0.062 0.000 1.050 183 A CA -0.372 51.608 52.037 -0.095 0.000 0.694 183 A CB 0.575 19.428 19.000 -0.244 0.000 1.277 183 A HN 0.745 nan 8.150 nan 0.000 0.400 184 Y N 1.043 121.328 120.300 -0.025 0.000 2.323 184 Y HA 0.475 5.026 4.550 0.000 0.000 0.331 184 Y C 1.674 177.560 175.900 -0.023 0.000 1.092 184 Y CA -0.253 57.830 58.100 -0.028 0.000 1.150 184 Y CB 1.656 40.097 38.460 -0.032 0.000 1.200 184 Y HN 0.937 nan 8.280 nan 0.000 0.472 185 R N 1.674 122.249 120.500 0.125 0.000 2.117 185 R HA -0.178 4.162 4.340 0.000 0.000 0.243 185 R C 1.568 177.902 176.300 0.057 0.000 1.143 185 R CA 2.122 58.258 56.100 0.060 0.000 0.968 185 R CB 0.070 30.395 30.300 0.042 0.000 0.863 185 R HN 0.834 nan 8.270 nan 0.000 0.444 186 E N 0.152 120.398 120.200 0.077 0.000 2.489 186 E HA 0.056 4.406 4.350 0.000 0.000 0.193 186 E C 0.361 176.985 176.600 0.040 0.000 1.057 186 E CA 0.668 57.090 56.400 0.037 0.000 0.866 186 E CB -0.041 29.663 29.700 0.007 0.000 0.916 186 E HN 0.392 nan 8.360 nan 0.000 0.500 187 G N 2.115 110.970 108.800 0.090 0.000 2.892 187 G HA2 -0.288 3.672 3.960 0.000 0.000 0.686 187 G HA3 -0.288 3.672 3.960 0.000 0.000 0.686 187 G C -0.715 174.225 174.900 0.066 0.000 1.244 187 G CA 0.079 45.232 45.100 0.089 0.000 0.947 187 G HN 0.292 nan 8.290 nan 0.000 0.584 188 K N 0.447 120.913 120.400 0.110 0.000 7.012 188 K HA -0.046 4.274 4.320 0.000 0.000 0.677 188 K C -0.245 176.437 176.600 0.138 0.000 2.516 188 K CA 1.744 58.111 56.287 0.133 0.000 1.841 188 K CB -0.110 32.515 32.500 0.208 0.000 1.900 188 K HN 1.227 nan 8.250 nan 0.000 0.293 189 D N -0.484 119.972 120.400 0.093 0.000 2.808 189 D HA 0.560 5.200 4.640 0.000 0.000 0.294 189 D C -1.561 174.780 176.300 0.069 0.000 1.278 189 D CA 0.234 54.284 54.000 0.082 0.000 0.756 189 D CB 1.050 41.890 40.800 0.067 0.000 1.271 189 D HN 0.496 nan 8.370 nan 0.000 0.425 190 A N -0.131 122.726 122.820 0.060 0.000 2.272 190 A HA 0.749 5.069 4.320 0.000 0.000 0.275 190 A C -0.011 177.584 177.584 0.018 0.000 1.096 190 A CA -0.110 51.950 52.037 0.038 0.000 0.822 190 A CB 0.712 19.715 19.000 0.006 0.000 1.088 190 A HN 0.687 nan 8.150 nan 0.000 0.495 191 c N -0.713 117.903 118.600 0.027 0.000 3.316 191 c HA 0.576 5.146 4.570 0.000 0.000 0.360 191 c C -0.192 173.878 174.090 -0.033 0.000 1.560 191 c CA -0.848 55.492 56.329 0.020 0.000 1.229 191 c CB 1.036 43.602 42.510 0.093 0.000 1.823 191 c HN 1.053 nan 8.230 nan 0.000 0.440 192 K N 0.650 120.950 120.400 -0.167 0.000 2.491 192 K HA 0.378 4.698 4.320 0.000 0.000 0.279 192 K C 0.992 177.424 176.600 -0.280 0.000 1.026 192 K CA 1.793 57.872 56.287 -0.347 0.000 1.070 192 K CB -0.220 31.842 32.500 -0.731 0.000 0.887 192 K HN 1.449 nan 8.250 nan 0.000 0.481 193 G N 3.775 112.549 108.800 -0.045 0.000 2.259 193 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 193 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 193 G C 0.482 175.569 174.900 0.312 0.000 1.001 193 G CA 0.191 45.404 45.100 0.187 0.000 0.627 193 G HN 0.745 nan 8.290 nan 0.000 0.501 194 D N 1.167 121.671 120.400 0.173 0.000 2.323 194 D HA 0.183 4.823 4.640 0.000 0.000 0.209 194 D C 1.358 177.745 176.300 0.145 0.000 0.973 194 D CA 0.722 54.820 54.000 0.164 0.000 0.874 194 D CB 0.085 40.937 40.800 0.087 0.000 0.930 194 D HN 0.344 nan 8.370 nan 0.000 0.521 195 S N -0.452 115.326 115.700 0.130 0.000 2.599 195 S HA 0.211 4.681 4.470 0.000 0.000 0.303 195 S C 1.569 176.216 174.600 0.078 0.000 1.267 195 S CA 0.970 59.251 58.200 0.135 0.000 1.055 195 S CB 0.678 64.021 63.200 0.238 0.000 0.790 195 S HN 0.505 nan 8.310 nan 0.000 0.500 196 G N 2.365 111.200 108.800 0.058 0.000 2.225 196 G HA2 -0.228 3.732 3.960 0.000 0.000 0.254 196 G HA3 -0.228 3.732 3.960 0.000 0.000 0.254 196 G C 0.596 175.557 174.900 0.102 0.000 0.988 196 G CA 0.331 45.452 45.100 0.034 0.000 0.625 196 G HN 1.133 nan 8.290 nan 0.000 0.527 197 G N -0.452 108.425 108.800 0.129 0.000 2.418 197 G HA2 0.598 4.558 3.960 0.000 0.000 0.276 197 G HA3 0.598 4.558 3.960 0.000 0.000 0.276 197 G C 0.320 175.309 174.900 0.148 0.000 1.442 197 G CA 1.287 46.473 45.100 0.143 0.000 1.066 197 G HN 1.566 nan 8.290 nan 0.000 0.553 202 V N 1.219 121.020 119.914 -0.187 0.000 3.167 202 V HA -0.257 3.863 4.120 0.000 0.000 0.249 202 V C 0.307 176.171 176.094 -0.384 0.000 1.844 202 V CA 1.315 63.487 62.300 -0.214 0.000 1.697 202 V CB 0.105 31.833 31.823 -0.159 0.000 0.855 202 V HN 0.662 nan 8.190 nan 0.000 0.453 203 W N 4.676 125.799 121.300 -0.296 0.000 2.272 203 W HA 0.576 5.237 4.660 0.000 0.000 0.318 203 W C 0.484 176.636 176.519 -0.611 0.000 1.255 203 W CA -0.012 57.136 57.345 -0.328 0.000 1.200 203 W CB 0.526 29.794 29.460 -0.320 0.000 1.170 203 W HN 0.653 nan 8.180 nan 0.000 0.549 210 V N 1.533 121.380 119.914 -0.111 0.000 2.379 210 V HA 0.417 4.537 4.120 0.000 0.000 0.245 210 V C 1.300 177.340 176.094 -0.089 0.000 1.044 210 V CA 1.666 63.860 62.300 -0.176 0.000 1.036 210 V CB -0.294 31.274 31.823 -0.424 0.000 0.664 210 V HN 0.784 nan 8.190 nan 0.000 0.453 211 G N -1.222 107.533 108.800 -0.075 0.000 2.694 211 G HA2 0.696 4.656 3.960 0.000 0.000 0.290 211 G HA3 0.696 4.656 3.960 0.000 0.000 0.290 211 G C -1.613 173.353 174.900 0.109 0.000 1.386 211 G CA -0.649 44.458 45.100 0.011 0.000 0.872 211 G HN 0.054 nan 8.290 nan 0.000 0.475 212 I N 0.974 121.655 120.570 0.185 0.000 2.418 212 I HA 0.243 4.413 4.170 0.000 0.000 0.287 212 I C 0.185 176.430 176.117 0.213 0.000 1.008 212 I CA -0.621 60.781 61.300 0.171 0.000 1.104 212 I CB 2.190 40.233 38.000 0.072 0.000 1.264 212 I HN 0.301 nan 8.210 nan 0.000 0.438 213 T N 3.951 118.626 114.554 0.202 0.000 2.822 213 T HA -0.023 4.327 4.350 0.000 0.000 0.288 213 T C 0.801 175.460 174.700 -0.069 0.000 0.991 213 T CA 0.503 62.556 62.100 -0.078 0.000 1.176 213 T CB 0.764 69.638 68.868 0.011 0.000 0.951 213 T HN 0.767 nan 8.240 nan 0.000 0.526 214 S N 3.169 118.731 115.700 -0.230 0.000 3.334 214 S HA 0.443 4.913 4.470 0.000 0.000 0.224 214 S C -0.533 174.066 174.600 -0.001 0.000 0.959 214 S CA -0.414 57.792 58.200 0.011 0.000 0.815 214 S CB 0.427 63.677 63.200 0.084 0.000 0.861 214 S HN 0.866 nan 8.310 nan 0.000 0.596 215 W N -0.026 121.072 121.300 -0.336 0.000 2.874 215 W HA 0.645 5.305 4.660 0.000 0.000 0.403 215 W C -0.523 175.812 176.519 -0.305 0.000 1.144 215 W CA -0.461 56.694 57.345 -0.316 0.000 1.175 215 W CB 0.327 29.600 29.460 -0.312 0.000 1.483 215 W HN 0.644 nan 8.180 nan 0.000 0.591 216 G N 0.482 109.320 108.800 0.065 0.000 2.355 216 G HA2 0.331 4.291 3.960 0.000 0.000 0.296 216 G HA3 0.331 4.291 3.960 0.000 0.000 0.296 216 G C -2.199 172.837 174.900 0.226 0.000 1.507 216 G CA -0.979 44.092 45.100 -0.048 0.000 0.823 216 G HN 0.505 nan 8.290 nan 0.000 0.569 217 E N 0.547 120.941 120.200 0.325 0.000 2.052 217 E HA 0.534 4.884 4.350 0.000 0.000 0.283 217 E C 1.064 177.746 176.600 0.137 0.000 1.071 217 E CA 1.498 58.053 56.400 0.259 0.000 0.851 217 E CB 0.207 30.070 29.700 0.270 0.000 1.066 217 E HN 2.021 nan 8.360 nan 0.000 0.396 218 G N 3.135 111.998 108.800 0.104 0.000 2.601 218 G HA2 -0.260 3.700 3.960 0.000 0.000 0.252 218 G HA3 -0.260 3.700 3.960 0.000 0.000 0.252 218 G C -0.550 174.387 174.900 0.061 0.000 1.294 218 G CA -0.199 44.945 45.100 0.073 0.000 0.912 218 G HN 0.799 nan 8.290 nan 0.000 0.574 219 c N -0.445 118.189 118.600 0.057 0.000 2.535 219 c HA 0.830 5.400 4.570 0.000 0.000 0.319 219 c C 1.156 175.277 174.090 0.051 0.000 1.171 219 c CA 0.815 57.175 56.329 0.051 0.000 1.394 219 c CB 0.518 43.066 42.510 0.063 0.000 1.990 219 c HN 2.689 nan 8.230 nan 0.000 0.466 220 A N 2.317 125.166 122.820 0.049 0.000 2.816 220 A HA -0.223 4.097 4.320 0.000 0.000 0.270 220 A C 0.362 177.972 177.584 0.044 0.000 1.413 220 A CA 1.191 53.261 52.037 0.054 0.000 0.866 220 A CB -1.968 17.066 19.000 0.056 0.000 1.032 220 A HN 0.906 nan 8.150 nan 0.000 0.642 221 Q N -0.012 119.809 119.800 0.035 0.000 2.354 221 Q HA 0.362 4.702 4.340 0.000 0.000 0.244 221 Q C 0.867 176.875 176.000 0.013 0.000 0.969 221 Q CA -0.361 55.455 55.803 0.021 0.000 0.885 221 Q CB 0.656 29.403 28.738 0.015 0.000 1.241 221 Q HN 0.757 nan 8.270 nan 0.000 0.461 222 R N 1.127 121.631 120.500 0.006 0.000 2.590 222 R HA -0.016 4.324 4.340 0.000 0.000 0.274 222 R C -0.481 175.805 176.300 -0.022 0.000 1.061 222 R CA 0.080 56.182 56.100 0.003 0.000 1.081 222 R CB 0.236 30.536 30.300 0.000 0.000 0.984 222 R HN 0.772 nan 8.270 nan 0.000 0.448 223 E N 0.416 120.601 120.200 -0.024 0.000 2.586 223 E HA -0.199 4.151 4.350 0.000 0.000 0.259 223 E C -0.718 175.803 176.600 -0.131 0.000 1.107 223 E CA 0.641 57.005 56.400 -0.061 0.000 0.754 223 E CB -0.539 29.123 29.700 -0.062 0.000 1.335 223 E HN 0.554 nan 8.360 nan 0.000 0.411 224 R N -0.467 119.973 120.500 -0.100 0.000 2.639 224 R HA 0.268 4.608 4.340 0.000 0.000 0.273 224 R C -2.732 173.573 176.300 0.009 0.000 1.732 224 R CA -1.885 54.127 56.100 -0.146 0.000 1.586 224 R CB 0.866 31.111 30.300 -0.091 0.000 1.263 224 R HN -0.009 nan 8.270 nan 0.000 0.615 225 P HA 0.039 nan 4.420 nan 0.000 0.269 225 P C 0.537 177.854 177.300 0.029 0.000 1.215 225 P CA 0.043 63.178 63.100 0.057 0.000 0.780 225 P CB 0.748 32.478 31.700 0.051 0.000 0.898 226 G N 0.919 109.716 108.800 -0.006 0.000 2.483 226 G HA2 0.415 4.375 3.960 0.000 0.000 0.248 226 G HA3 0.415 4.375 3.960 0.000 0.000 0.248 226 G C -0.740 173.980 174.900 -0.300 0.000 1.248 226 G CA -0.298 44.702 45.100 -0.166 0.000 0.838 226 G HN 0.347 nan 8.290 nan 0.000 0.566 227 V N 2.050 121.489 119.914 -0.791 0.000 2.435 227 V HA 0.498 4.618 4.120 0.000 0.000 0.290 227 V C -0.889 174.750 176.094 -0.758 0.000 1.030 227 V CA -0.629 61.157 62.300 -0.857 0.000 0.881 227 V CB 0.836 31.557 31.823 -1.836 0.000 0.983 227 V HN 0.627 nan 8.190 nan 0.000 0.445 228 Y N 0.573 120.694 120.300 -0.298 0.000 2.570 228 Y HA 0.517 5.067 4.550 0.000 0.000 0.345 228 Y C 0.700 176.550 175.900 -0.084 0.000 1.014 228 Y CA -1.076 56.935 58.100 -0.148 0.000 1.063 228 Y CB 1.659 40.053 38.460 -0.109 0.000 1.272 228 Y HN 0.500 nan 8.280 nan 0.000 0.477 229 T N 1.821 116.442 114.554 0.112 0.000 2.870 229 T HA 0.015 4.365 4.350 0.000 0.000 0.300 229 T C 0.109 174.871 174.700 0.104 0.000 0.989 229 T CA -0.320 61.817 62.100 0.063 0.000 1.139 229 T CB -0.106 68.737 68.868 -0.041 0.000 0.920 229 T HN 0.391 nan 8.240 nan 0.000 0.537 230 N N 3.652 122.424 118.700 0.120 0.000 2.508 230 N HA 0.064 4.804 4.740 0.000 0.000 0.253 230 N C 1.202 176.817 175.510 0.176 0.000 1.145 230 N CA -0.279 52.828 53.050 0.096 0.000 0.973 230 N CB 0.032 38.540 38.487 0.034 0.000 1.305 230 N HN 0.337 nan 8.380 nan 0.000 0.506 231 V N 3.270 123.275 119.914 0.152 0.000 2.317 231 V HA -0.248 3.872 4.120 0.000 0.000 0.251 231 V C 2.279 178.484 176.094 0.185 0.000 1.065 231 V CA 1.676 64.094 62.300 0.197 0.000 1.049 231 V CB -0.610 31.279 31.823 0.110 0.000 0.651 231 V HN 0.560 nan 8.190 nan 0.000 0.450 232 V N -0.030 119.943 119.914 0.099 0.000 2.568 232 V HA -0.218 3.902 4.120 0.000 0.000 0.253 232 V C 2.419 178.530 176.094 0.028 0.000 1.072 232 V CA 1.992 64.331 62.300 0.065 0.000 1.084 232 V CB -0.433 31.417 31.823 0.046 0.000 0.676 232 V HN 0.597 nan 8.190 nan 0.000 0.469 233 E N -0.917 119.260 120.200 -0.039 0.000 2.482 233 E HA -0.072 4.278 4.350 0.000 0.000 0.196 233 E C 0.868 177.202 176.600 -0.444 0.000 1.047 233 E CA 0.736 56.981 56.400 -0.259 0.000 0.869 233 E CB 0.009 29.439 29.700 -0.450 0.000 0.836 233 E HN 0.868 nan 8.360 nan 0.000 0.520 234 Y N -0.890 119.453 120.300 0.071 0.000 2.612 234 Y HA 0.021 4.571 4.550 0.000 0.000 0.250 234 Y C 1.881 177.917 175.900 0.227 0.000 1.175 234 Y CA -0.255 57.947 58.100 0.170 0.000 1.205 234 Y CB 0.111 38.652 38.460 0.135 0.000 1.201 234 Y HN -0.115 nan 8.280 nan 0.000 0.532 235 V N -2.512 117.533 119.914 0.218 0.000 2.332 235 V HA -0.234 3.886 4.120 0.000 0.000 0.248 235 V C 1.702 177.880 176.094 0.140 0.000 1.055 235 V CA 2.249 64.643 62.300 0.157 0.000 1.038 235 V CB -0.183 31.693 31.823 0.089 0.000 0.651 235 V HN 0.175 nan 8.190 nan 0.000 0.450 236 D N -0.707 119.779 120.400 0.143 0.000 2.117 236 D HA -0.170 4.470 4.640 0.000 0.000 0.198 236 D C 1.658 178.054 176.300 0.160 0.000 0.982 236 D CA 1.798 55.869 54.000 0.117 0.000 0.828 236 D CB -0.400 40.465 40.800 0.109 0.000 0.967 236 D HN 0.737 nan 8.370 nan 0.000 0.464 237 W N 1.753 123.108 121.300 0.092 0.000 2.355 237 W HA -0.130 4.530 4.660 0.000 0.000 0.309 237 W C 2.143 178.679 176.519 0.029 0.000 1.206 237 W CA 1.253 58.661 57.345 0.105 0.000 1.284 237 W CB -0.462 29.171 29.460 0.288 0.000 1.145 237 W HN -0.138 nan 8.180 nan 0.000 0.502 238 I N 0.255 120.946 120.570 0.201 0.000 2.163 238 I HA -0.329 3.841 4.170 0.000 0.000 0.243 238 I C 2.415 178.351 176.117 -0.301 0.000 1.085 238 I CA 1.456 62.689 61.300 -0.110 0.000 1.347 238 I CB -0.991 37.055 38.000 0.077 0.000 1.044 238 I HN 0.101 nan 8.210 nan 0.000 0.408 239 L N 1.085 122.212 121.223 -0.160 0.000 2.017 239 L HA -0.248 4.092 4.340 0.000 0.000 0.208 239 L C 2.504 179.235 176.870 -0.232 0.000 1.073 239 L CA 2.049 56.785 54.840 -0.174 0.000 0.745 239 L CB -0.816 41.196 42.059 -0.078 0.000 0.894 239 L HN 0.301 nan 8.230 nan 0.000 0.432 240 E N -0.755 119.311 120.200 -0.224 0.000 2.058 240 E HA -0.252 4.098 4.350 0.000 0.000 0.194 240 E C 1.812 178.204 176.600 -0.347 0.000 0.997 240 E CA 1.244 57.503 56.400 -0.235 0.000 0.801 240 E CB 0.015 29.600 29.700 -0.190 0.000 0.746 240 E HN 0.342 nan 8.360 nan 0.000 0.450 241 K N -0.087 119.965 120.400 -0.580 0.000 2.288 241 K HA -0.049 4.271 4.320 0.000 0.000 0.201 241 K C 2.159 178.400 176.600 -0.598 0.000 1.048 241 K CA 1.535 57.440 56.287 -0.637 0.000 0.956 241 K CB -0.152 31.712 32.500 -1.060 0.000 0.746 241 K HN 0.395 nan 8.250 nan 0.000 0.461 242 T N -2.312 111.818 114.554 -0.706 0.000 3.037 242 T HA 0.091 4.441 4.350 0.000 0.000 0.251 242 T C 0.843 175.355 174.700 -0.313 0.000 1.079 242 T CA -0.146 61.413 62.100 -0.902 0.000 1.067 242 T CB 0.165 68.270 68.868 -1.272 0.000 0.948 242 T HN 0.013 nan 8.240 nan 0.000 0.496 243 Q N 1.964 121.630 119.800 -0.222 0.000 2.324 243 Q HA 0.564 4.904 4.340 0.000 0.000 0.257 243 Q C 0.474 176.455 176.000 -0.032 0.000 1.080 243 Q CA -0.554 55.195 55.803 -0.091 0.000 0.907 243 Q CB 0.941 29.626 28.738 -0.089 0.000 1.274 243 Q HN 0.609 nan 8.270 nan 0.000 0.434 244 A N 0.000 122.840 122.820 0.033 0.000 2.254 244 A HA 0.000 4.320 4.320 0.000 0.000 0.244 244 A CA 0.000 52.067 52.037 0.050 0.000 0.836 244 A CB 0.000 19.040 19.000 0.067 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486