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 1hot_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRLIPLTTAE QVGKWAARHI VNRINAFKPT ADRPFVLGLP TGGTPMTTYK DATA SEQUENCE ALVEMHKAGQ VSFKHVVTFN MDEYVGLPKE HPESYYSFMH RNFFDHVDIP DATA SEQUENCE AENINLLNGN APDIDAECRQ YEEKIRSYGK IHLFMGGVGN DGHIAFNEPA DATA SEQUENCE SSLASRTRIK TLTHDTRVAN SRFFDNDVNQ VPKYALTVGV GTLLDAEEVM DATA SEQUENCE ILVLGSQKAL ALQAAVEGCV NHMWTISCLQ LHPKAIMVCD EPSTMELKVK DATA SEQUENCE TLRYFNELEA ENIKGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.367 176.300 0.111 0.000 1.140 1 M CA 0.000 55.361 55.300 0.102 0.000 0.988 1 M CB 0.000 32.644 32.600 0.074 0.000 1.302 2 R N 2.460 122.956 120.500 -0.007 0.000 2.532 2 R HA 0.830 5.170 4.340 0.001 0.000 0.295 2 R C -1.463 174.623 176.300 -0.356 0.000 0.968 2 R CA -0.828 55.225 56.100 -0.078 0.000 0.916 2 R CB 2.287 32.557 30.300 -0.050 0.000 1.124 2 R HN 0.718 nan 8.270 nan 0.000 0.463 3 L N 3.915 124.753 121.223 -0.642 0.000 2.404 3 L HA 0.449 4.789 4.340 0.001 0.000 0.272 3 L C -1.217 175.316 176.870 -0.561 0.000 0.980 3 L CA -0.781 53.598 54.840 -0.768 0.000 0.836 3 L CB 1.365 42.619 42.059 -1.341 0.000 1.238 3 L HN 0.516 nan 8.230 nan 0.000 0.408 4 I N 7.007 127.256 120.570 -0.534 0.000 2.287 4 I HA 0.307 4.477 4.170 0.001 0.000 0.290 4 I C -2.155 173.716 176.117 -0.410 0.000 1.069 4 I CA -2.389 58.571 61.300 -0.567 0.000 1.237 4 I CB 0.574 37.945 38.000 -1.049 0.000 1.418 4 I HN 0.421 nan 8.210 nan 0.000 0.481 5 P HA 0.393 nan 4.420 nan 0.000 0.288 5 P C -0.647 176.566 177.300 -0.146 0.000 1.363 5 P CA -0.131 62.866 63.100 -0.173 0.000 0.837 5 P CB 1.102 32.749 31.700 -0.088 0.000 0.981 6 L N 2.454 123.590 121.223 -0.144 0.000 2.298 6 L HA 0.486 4.826 4.340 0.001 0.000 0.268 6 L C 1.731 178.567 176.870 -0.058 0.000 1.010 6 L CA -0.601 54.183 54.840 -0.093 0.000 0.812 6 L CB 0.956 42.959 42.059 -0.094 0.000 1.331 6 L HN 0.114 nan 8.230 nan 0.000 0.450 7 T N -1.930 112.605 114.554 -0.031 0.000 3.004 7 T HA 0.062 4.412 4.350 0.001 0.000 0.243 7 T C 0.514 175.205 174.700 -0.015 0.000 1.020 7 T CA 0.560 62.648 62.100 -0.020 0.000 1.145 7 T CB 0.265 69.128 68.868 -0.009 0.000 0.876 7 T HN 0.525 nan 8.240 nan 0.000 0.449 8 T N 0.712 115.261 114.554 -0.009 0.000 2.932 8 T HA 0.636 4.987 4.350 0.001 0.000 0.289 8 T C 1.346 176.045 174.700 -0.002 0.000 1.039 8 T CA -0.212 61.887 62.100 -0.003 0.000 1.024 8 T CB 1.778 70.650 68.868 0.006 0.000 1.090 8 T HN 0.081 nan 8.240 nan 0.000 0.496 9 A N 0.897 123.717 122.820 -0.000 0.000 1.933 9 A HA -0.089 4.231 4.320 0.001 0.000 0.218 9 A C 2.079 179.668 177.584 0.009 0.000 1.175 9 A CA 1.701 53.738 52.037 0.000 0.000 0.628 9 A CB -0.586 18.416 19.000 0.004 0.000 0.814 9 A HN 0.934 nan 8.150 nan 0.000 0.444 10 E N -0.163 120.045 120.200 0.013 0.000 2.085 10 E HA -0.273 4.078 4.350 0.001 0.000 0.194 10 E C 2.124 178.744 176.600 0.034 0.000 0.994 10 E CA 1.615 58.027 56.400 0.019 0.000 0.801 10 E CB -0.170 29.540 29.700 0.018 0.000 0.743 10 E HN 0.792 nan 8.360 nan 0.000 0.453 11 Q N -0.086 119.737 119.800 0.037 0.000 2.079 11 Q HA -0.116 4.224 4.340 0.001 0.000 0.200 11 Q C 2.403 178.462 176.000 0.099 0.000 0.974 11 Q CA 1.415 57.256 55.803 0.065 0.000 0.840 11 Q CB 0.053 28.820 28.738 0.047 0.000 0.898 11 Q HN 0.180 nan 8.270 nan 0.000 0.430 12 V N 0.631 120.578 119.914 0.054 0.000 2.287 12 V HA -0.264 3.856 4.120 0.001 0.000 0.248 12 V C 2.232 178.384 176.094 0.097 0.000 1.053 12 V CA 2.146 64.479 62.300 0.055 0.000 1.027 12 V CB -1.184 30.633 31.823 -0.010 0.000 0.646 12 V HN 0.574 nan 8.190 nan 0.000 0.447 13 G N -0.631 108.198 108.800 0.048 0.000 2.418 13 G HA2 -0.255 3.705 3.960 0.001 0.000 0.217 13 G HA3 -0.255 3.705 3.960 0.001 0.000 0.217 13 G C 1.663 176.594 174.900 0.053 0.000 1.158 13 G CA 0.938 46.054 45.100 0.025 0.000 0.771 13 G HN 0.484 nan 8.290 nan 0.000 0.545 14 K N -0.956 119.486 120.400 0.070 0.000 2.057 14 K HA -0.103 4.217 4.320 0.001 0.000 0.207 14 K C 2.110 178.749 176.600 0.065 0.000 1.049 14 K CA 1.092 57.414 56.287 0.057 0.000 0.931 14 K CB -0.243 32.291 32.500 0.056 0.000 0.714 14 K HN 0.469 nan 8.250 nan 0.000 0.440 15 W N 1.276 122.568 121.300 -0.013 0.000 2.353 15 W HA -0.220 4.440 4.660 0.001 0.000 0.319 15 W C 2.342 178.867 176.519 0.009 0.000 1.207 15 W CA 2.266 59.606 57.345 -0.008 0.000 1.291 15 W CB -0.383 29.058 29.460 -0.033 0.000 1.159 15 W HN 0.088 nan 8.180 nan 0.000 0.478 16 A N 0.582 123.629 122.820 0.378 0.000 1.892 16 A HA -0.189 4.131 4.320 0.001 0.000 0.218 16 A C 2.030 179.660 177.584 0.076 0.000 1.188 16 A CA 2.885 55.084 52.037 0.270 0.000 0.631 16 A CB -1.641 17.461 19.000 0.170 0.000 0.822 16 A HN 0.440 nan 8.150 nan 0.000 0.447 17 A N -0.584 122.249 122.820 0.021 0.000 1.902 17 A HA -0.182 4.139 4.320 0.001 0.000 0.217 17 A C 2.263 179.818 177.584 -0.048 0.000 1.181 17 A CA 1.810 53.845 52.037 -0.004 0.000 0.623 17 A CB -0.503 18.503 19.000 0.011 0.000 0.818 17 A HN 0.578 nan 8.150 nan 0.000 0.443 18 R N -1.380 119.050 120.500 -0.117 0.000 2.096 18 R HA -0.184 4.156 4.340 0.001 0.000 0.235 18 R C 2.220 178.384 176.300 -0.228 0.000 1.127 18 R CA 1.578 57.566 56.100 -0.185 0.000 0.968 18 R CB -0.528 29.613 30.300 -0.265 0.000 0.861 18 R HN 0.805 nan 8.270 nan 0.000 0.440 19 H N 0.366 119.194 119.070 -0.404 0.000 2.321 19 H HA -0.123 4.434 4.556 0.001 0.000 0.300 19 H C 2.099 177.329 175.328 -0.164 0.000 1.087 19 H CA 2.146 57.977 56.048 -0.361 0.000 1.319 19 H CB -0.010 29.517 29.762 -0.391 0.000 1.379 19 H HN 0.221 nan 8.280 nan 0.000 0.501 20 I N 0.247 120.746 120.570 -0.118 0.000 2.163 20 I HA -0.278 3.892 4.170 0.001 0.000 0.243 20 I C 2.717 178.690 176.117 -0.241 0.000 1.085 20 I CA 1.049 62.274 61.300 -0.125 0.000 1.347 20 I CB -0.244 37.763 38.000 0.011 0.000 1.044 20 I HN 0.095 nan 8.210 nan 0.000 0.408 21 V N 1.047 120.850 119.914 -0.185 0.000 2.287 21 V HA -0.334 3.786 4.120 0.001 0.000 0.248 21 V C 2.018 177.961 176.094 -0.251 0.000 1.053 21 V CA 2.432 64.603 62.300 -0.213 0.000 1.027 21 V CB -1.060 30.682 31.823 -0.135 0.000 0.646 21 V HN 0.480 nan 8.190 nan 0.000 0.447 22 N N -0.357 118.200 118.700 -0.238 0.000 2.069 22 N HA -0.190 4.550 4.740 0.001 0.000 0.191 22 N C 2.083 177.450 175.510 -0.237 0.000 1.031 22 N CA 1.128 54.048 53.050 -0.217 0.000 0.852 22 N CB -0.147 38.214 38.487 -0.209 0.000 1.018 22 N HN 0.332 nan 8.380 nan 0.000 0.423 23 R N 1.081 121.390 120.500 -0.318 0.000 2.073 23 R HA -0.055 4.286 4.340 0.001 0.000 0.234 23 R C 2.220 178.289 176.300 -0.385 0.000 1.134 23 R CA 0.865 56.805 56.100 -0.268 0.000 0.952 23 R CB -0.948 29.217 30.300 -0.226 0.000 0.850 23 R HN 0.376 nan 8.270 nan 0.000 0.433 24 I N 1.465 121.612 120.570 -0.705 0.000 2.113 24 I HA -0.311 3.859 4.170 0.001 0.000 0.238 24 I C 1.843 177.765 176.117 -0.325 0.000 1.070 24 I CA 1.340 62.130 61.300 -0.850 0.000 1.332 24 I CB -0.464 37.062 38.000 -0.790 0.000 1.044 24 I HN 0.133 nan 8.210 nan 0.000 0.402 25 N N 1.150 119.698 118.700 -0.253 0.000 2.149 25 N HA -0.164 4.577 4.740 0.001 0.000 0.188 25 N C 1.796 177.259 175.510 -0.078 0.000 1.019 25 N CA 1.663 54.628 53.050 -0.140 0.000 0.857 25 N CB -0.447 37.960 38.487 -0.134 0.000 0.997 25 N HN 0.396 nan 8.380 nan 0.000 0.426 26 A N 0.024 122.801 122.820 -0.071 0.000 1.930 26 A HA -0.075 4.245 4.320 0.001 0.000 0.217 26 A C 2.087 179.682 177.584 0.020 0.000 1.175 26 A CA 0.712 52.733 52.037 -0.026 0.000 0.627 26 A CB -0.816 18.173 19.000 -0.017 0.000 0.815 26 A HN 0.288 nan 8.150 nan 0.000 0.443 27 F N -0.151 119.739 119.950 -0.099 0.000 2.186 27 F HA -0.005 4.522 4.527 0.001 0.000 0.299 27 F C 0.540 176.311 175.800 -0.048 0.000 1.090 27 F CA 1.545 59.514 58.000 -0.051 0.000 1.307 27 F CB 0.200 39.213 39.000 0.022 0.000 1.019 27 F HN 0.096 nan 8.300 nan 0.000 0.489 28 K N 0.844 121.293 120.400 0.081 0.000 3.585 28 K HA -0.136 4.185 4.320 0.001 0.000 0.275 28 K C -2.494 174.161 176.600 0.092 0.000 1.026 28 K CA 0.556 56.852 56.287 0.015 0.000 0.800 28 K CB -2.244 30.209 32.500 -0.080 0.000 1.401 28 K HN 0.280 nan 8.250 nan 0.000 0.453 29 P HA 0.039 nan 4.420 nan 0.000 0.269 29 P C 0.242 177.618 177.300 0.127 0.000 1.215 29 P CA 0.371 63.689 63.100 0.363 0.000 0.780 29 P CB 0.862 32.779 31.700 0.362 0.000 0.898 30 T N -2.720 111.831 114.554 -0.005 0.000 2.696 30 T HA 0.590 4.940 4.350 0.001 0.000 0.291 30 T C 1.130 175.512 174.700 -0.531 0.000 1.095 30 T CA -0.159 61.724 62.100 -0.362 0.000 1.026 30 T CB 0.894 69.653 68.868 -0.183 0.000 1.390 30 T HN 0.229 nan 8.240 nan 0.000 0.513 31 A N 0.349 122.779 122.820 -0.649 0.000 1.933 31 A HA -0.001 4.319 4.320 0.001 0.000 0.218 31 A C 1.795 179.369 177.584 -0.016 0.000 1.175 31 A CA 1.815 53.712 52.037 -0.233 0.000 0.628 31 A CB -1.065 17.887 19.000 -0.080 0.000 0.814 31 A HN 0.837 nan 8.150 nan 0.000 0.444 32 D N -0.744 119.642 120.400 -0.023 0.000 2.162 32 D HA -0.001 4.640 4.640 0.001 0.000 0.203 32 D C 0.474 176.837 176.300 0.104 0.000 0.967 32 D CA 0.725 54.752 54.000 0.045 0.000 0.840 32 D CB 0.009 40.821 40.800 0.020 0.000 0.972 32 D HN 0.111 nan 8.370 nan 0.000 0.482 33 R N 1.379 121.942 120.500 0.105 0.000 2.396 33 R HA 0.314 4.654 4.340 0.001 0.000 0.292 33 R C -2.475 174.025 176.300 0.333 0.000 1.240 33 R CA -1.725 54.509 56.100 0.223 0.000 1.270 33 R CB 1.361 31.756 30.300 0.158 0.000 1.108 33 R HN 0.170 nan 8.270 nan 0.000 0.573 34 P HA 0.186 nan 4.420 nan 0.000 0.278 34 P C -0.618 176.795 177.300 0.188 0.000 1.258 34 P CA -0.534 62.717 63.100 0.251 0.000 0.811 34 P CB 0.882 32.666 31.700 0.139 0.000 1.063 35 F N 1.386 121.273 119.950 -0.106 0.000 2.404 35 F HA 0.327 4.854 4.527 0.000 0.000 0.345 35 F C -0.620 175.118 175.800 -0.104 0.000 1.110 35 F CA -0.416 57.330 58.000 -0.423 0.000 1.130 35 F CB 0.815 39.543 39.000 -0.453 0.000 1.129 35 F HN -0.037 nan 8.300 nan 0.000 0.500 36 V N 7.850 127.528 119.914 -0.393 0.000 2.394 36 V HA 0.356 4.476 4.120 0.001 0.000 0.282 36 V C -0.263 175.584 176.094 -0.413 0.000 1.031 36 V CA -0.796 61.308 62.300 -0.327 0.000 0.881 36 V CB 1.323 32.943 31.823 -0.339 0.000 0.982 36 V HN 0.690 nan 8.190 nan 0.000 0.451 37 L N 3.849 124.996 121.223 -0.127 0.000 2.362 37 L HA 0.787 5.128 4.340 0.001 0.000 0.275 37 L C 0.488 177.245 176.870 -0.187 0.000 0.998 37 L CA -0.355 54.452 54.840 -0.056 0.000 0.820 37 L CB 1.846 44.037 42.059 0.220 0.000 1.270 37 L HN 0.801 nan 8.230 nan 0.000 0.415 38 G N 5.009 113.520 108.800 -0.482 0.000 2.348 38 G HA2 0.656 4.616 3.960 0.001 0.000 0.312 38 G HA3 0.656 4.616 3.960 0.001 0.000 0.312 38 G C -1.058 173.649 174.900 -0.323 0.000 1.126 38 G CA -0.394 44.076 45.100 -1.050 0.000 0.865 38 G HN 0.457 nan 8.290 nan 0.000 0.474 39 L N 3.147 124.354 121.223 -0.026 0.000 2.371 39 L HA 0.632 4.973 4.340 0.001 0.000 0.262 39 L C -2.284 174.691 176.870 0.175 0.000 1.006 39 L CA -1.965 52.950 54.840 0.125 0.000 0.818 39 L CB 3.460 45.597 42.059 0.130 0.000 1.354 39 L HN 0.392 nan 8.230 nan 0.000 0.415 40 P HA 0.523 nan 4.420 nan 0.000 0.295 40 P C -1.390 175.785 177.300 -0.208 0.000 1.303 40 P CA -0.411 62.640 63.100 -0.082 0.000 0.907 40 P CB 2.600 34.230 31.700 -0.117 0.000 1.322 41 T N -4.594 109.624 114.554 -0.560 0.000 2.676 41 T HA 0.794 5.145 4.350 0.001 0.000 0.269 41 T C 0.315 174.483 174.700 -0.886 0.000 0.952 41 T CA -0.242 61.190 62.100 -1.114 0.000 1.040 41 T CB 0.675 68.477 68.868 -1.777 0.000 1.352 41 T HN 0.860 nan 8.240 nan 0.000 0.554 42 G N -1.091 107.070 108.800 -1.064 0.000 2.592 42 G HA2 0.296 4.256 3.960 0.001 0.000 0.684 42 G HA3 0.296 4.256 3.960 0.001 0.000 0.684 42 G C 0.597 175.416 174.900 -0.134 0.000 1.291 42 G CA -0.016 44.810 45.100 -0.456 0.000 0.891 42 G HN 1.505 nan 8.290 nan 0.000 0.544 43 G N -1.408 107.436 108.800 0.072 0.000 2.464 43 G HA2 0.211 4.171 3.960 0.001 0.000 0.217 43 G HA3 0.211 4.171 3.960 0.001 0.000 0.217 43 G C 1.800 176.758 174.900 0.096 0.000 1.138 43 G CA 2.267 47.469 45.100 0.170 0.000 0.793 43 G HN 1.220 nan 8.290 nan 0.000 0.539 44 T N 2.189 116.762 114.554 0.031 0.000 2.635 44 T HA -0.111 4.240 4.350 0.001 0.000 0.267 44 T C 0.085 174.758 174.700 -0.045 0.000 1.040 44 T CA 1.637 63.728 62.100 -0.014 0.000 1.156 44 T CB -0.863 67.974 68.868 -0.053 0.000 0.863 44 T HN 0.350 nan 8.240 nan 0.000 0.430 45 P HA 0.169 nan 4.420 nan 0.000 0.253 45 P C 1.239 178.453 177.300 -0.144 0.000 1.260 45 P CA 0.316 63.288 63.100 -0.213 0.000 0.800 45 P CB -0.157 31.300 31.700 -0.405 0.000 1.162 46 M N 0.697 120.324 119.600 0.045 0.000 2.080 46 M HA -0.106 4.374 4.480 0.001 0.000 0.260 46 M C 2.150 178.466 176.300 0.026 0.000 1.068 46 M CA 2.533 57.887 55.300 0.091 0.000 1.109 46 M CB -2.168 30.486 32.600 0.091 0.000 1.342 46 M HN 0.130 nan 8.290 nan 0.000 0.405 47 T N -2.915 111.636 114.554 -0.005 0.000 2.833 47 T HA -0.093 4.257 4.350 0.001 0.000 0.269 47 T C 1.741 176.423 174.700 -0.030 0.000 1.054 47 T CA 1.881 63.976 62.100 -0.009 0.000 1.135 47 T CB -0.802 68.064 68.868 -0.003 0.000 0.869 47 T HN 0.291 nan 8.240 nan 0.000 0.466 48 T N 0.799 115.291 114.554 -0.103 0.000 2.812 48 T HA 0.027 4.378 4.350 0.001 0.000 0.264 48 T C 1.509 176.119 174.700 -0.150 0.000 1.042 48 T CA 1.049 63.053 62.100 -0.161 0.000 1.140 48 T CB -0.477 68.217 68.868 -0.290 0.000 0.870 48 T HN 0.403 nan 8.240 nan 0.000 0.445 49 Y N 1.786 122.014 120.300 -0.120 0.000 2.242 49 Y HA 0.011 4.561 4.550 0.001 0.000 0.291 49 Y C 2.372 178.249 175.900 -0.038 0.000 1.137 49 Y CA 0.335 58.337 58.100 -0.163 0.000 1.181 49 Y CB -0.398 37.947 38.460 -0.190 0.000 0.989 49 Y HN 0.161 nan 8.280 nan 0.000 0.527 50 K N -0.236 120.227 120.400 0.105 0.000 1.991 50 K HA -0.189 4.131 4.320 0.001 0.000 0.212 50 K C 2.419 179.052 176.600 0.054 0.000 1.049 50 K CA 1.365 57.677 56.287 0.042 0.000 0.932 50 K CB -0.496 32.009 32.500 0.009 0.000 0.717 50 K HN 0.243 nan 8.250 nan 0.000 0.441 51 A N 1.590 124.438 122.820 0.047 0.000 1.883 51 A HA -0.181 4.139 4.320 0.001 0.000 0.217 51 A C 2.179 179.820 177.584 0.095 0.000 1.186 51 A CA 1.411 53.478 52.037 0.050 0.000 0.624 51 A CB -0.809 18.210 19.000 0.031 0.000 0.822 51 A HN 0.207 nan 8.150 nan 0.000 0.444 52 L N -0.537 120.766 121.223 0.133 0.000 2.042 52 L HA -0.198 4.142 4.340 0.001 0.000 0.210 52 L C 2.567 179.637 176.870 0.333 0.000 1.076 52 L CA 1.320 56.310 54.840 0.251 0.000 0.749 52 L CB -0.451 41.786 42.059 0.296 0.000 0.893 52 L HN 0.289 nan 8.230 nan 0.000 0.432 53 V N -0.261 119.818 119.914 0.273 0.000 2.343 53 V HA -0.272 3.848 4.120 0.001 0.000 0.247 53 V C 2.304 178.507 176.094 0.182 0.000 1.051 53 V CA 1.755 64.197 62.300 0.235 0.000 1.036 53 V CB -0.451 31.430 31.823 0.096 0.000 0.654 53 V HN 0.478 nan 8.190 nan 0.000 0.451 54 E N -0.190 120.078 120.200 0.115 0.000 2.038 54 E HA -0.260 4.090 4.350 0.001 0.000 0.195 54 E C 2.239 178.886 176.600 0.078 0.000 1.000 54 E CA 1.719 58.161 56.400 0.069 0.000 0.803 54 E CB -0.272 29.454 29.700 0.043 0.000 0.750 54 E HN 0.526 nan 8.360 nan 0.000 0.448 55 M N 0.011 119.676 119.600 0.107 0.000 2.159 55 M HA -0.177 4.303 4.480 0.001 0.000 0.263 55 M C 2.485 178.855 176.300 0.116 0.000 1.063 55 M CA 1.347 56.702 55.300 0.090 0.000 1.110 55 M CB -0.485 32.167 32.600 0.087 0.000 1.374 55 M HN 0.278 nan 8.290 nan 0.000 0.411 56 H N 1.096 120.242 119.070 0.127 0.000 2.299 56 H HA -0.120 4.436 4.556 0.000 0.000 0.302 56 H C 1.799 177.173 175.328 0.076 0.000 1.078 56 H CA 1.667 57.796 56.048 0.136 0.000 1.323 56 H CB 0.094 30.029 29.762 0.288 0.000 1.381 56 H HN 0.300 nan 8.280 nan 0.000 0.498 57 K N 0.302 120.642 120.400 -0.100 0.000 2.103 57 K HA -0.076 4.245 4.320 0.001 0.000 0.207 57 K C 2.124 178.647 176.600 -0.129 0.000 1.048 57 K CA 0.977 57.167 56.287 -0.161 0.000 0.930 57 K CB -0.046 32.437 32.500 -0.028 0.000 0.716 57 K HN 0.280 nan 8.250 nan 0.000 0.444 58 A N 0.423 123.202 122.820 -0.068 0.000 2.235 58 A HA 0.135 4.455 4.320 0.001 0.000 0.208 58 A C 1.323 178.867 177.584 -0.067 0.000 1.172 58 A CA 0.852 52.858 52.037 -0.052 0.000 0.786 58 A CB -0.502 18.484 19.000 -0.023 0.000 0.804 58 A HN 0.437 nan 8.150 nan 0.000 0.479 59 G N -1.159 107.576 108.800 -0.107 0.000 2.147 59 G HA2 -0.313 3.647 3.960 0.001 0.000 0.244 59 G HA3 -0.313 3.647 3.960 0.001 0.000 0.244 59 G C 0.627 175.494 174.900 -0.057 0.000 1.005 59 G CA 0.642 45.685 45.100 -0.095 0.000 0.713 59 G HN 0.578 nan 8.290 nan 0.000 0.515 60 Q N -1.212 118.565 119.800 -0.038 0.000 2.302 60 Q HA 0.342 4.683 4.340 0.001 0.000 0.202 60 Q C 1.004 176.972 176.000 -0.054 0.000 0.936 60 Q CA 1.470 57.251 55.803 -0.037 0.000 0.886 60 Q CB 0.634 29.356 28.738 -0.027 0.000 0.986 60 Q HN 0.889 nan 8.270 nan 0.000 0.487 61 V N -2.839 117.057 119.914 -0.030 0.000 3.087 61 V HA 0.614 4.735 4.120 0.001 0.000 0.306 61 V C -0.868 175.198 176.094 -0.048 0.000 1.187 61 V CA -1.122 61.099 62.300 -0.132 0.000 0.999 61 V CB 2.016 33.662 31.823 -0.295 0.000 1.049 61 V HN -0.148 nan 8.190 nan 0.000 0.431 62 S N 0.276 115.837 115.700 -0.231 0.000 2.538 62 S HA 0.781 5.251 4.470 0.001 0.000 0.288 62 S C -0.748 173.609 174.600 -0.405 0.000 1.108 62 S CA -0.414 57.715 58.200 -0.119 0.000 0.971 62 S CB 1.326 64.513 63.200 -0.021 0.000 1.041 62 S HN 0.585 nan 8.310 nan 0.000 0.483 63 F N 2.435 122.329 119.950 -0.092 0.000 2.641 63 F HA 0.410 4.938 4.527 0.000 0.000 0.302 63 F C 1.800 177.536 175.800 -0.107 0.000 1.098 63 F CA -0.401 57.551 58.000 -0.081 0.000 1.318 63 F CB 0.256 39.186 39.000 -0.116 0.000 1.035 63 F HN 0.433 nan 8.300 nan 0.000 0.551 64 K N 0.124 120.491 120.400 -0.056 0.000 2.211 64 K HA -0.129 4.191 4.320 0.001 0.000 0.204 64 K C 0.323 176.698 176.600 -0.376 0.000 1.047 64 K CA 1.549 57.694 56.287 -0.237 0.000 0.935 64 K CB -0.466 31.825 32.500 -0.349 0.000 0.728 64 K HN 0.410 nan 8.250 nan 0.000 0.452 65 H N -1.651 117.453 119.070 0.057 0.000 2.562 65 H HA 0.303 4.860 4.556 0.000 0.000 0.249 65 H C -1.356 174.028 175.328 0.094 0.000 1.195 65 H CA -0.625 55.467 56.048 0.072 0.000 0.938 65 H CB 0.841 30.652 29.762 0.081 0.000 1.891 65 H HN -0.221 nan 8.280 nan 0.000 0.595 66 V N 1.828 121.848 119.914 0.178 0.000 2.448 66 V HA 0.240 4.361 4.120 0.001 0.000 0.295 66 V C -0.052 176.097 176.094 0.092 0.000 1.025 66 V CA -0.867 61.555 62.300 0.203 0.000 0.859 66 V CB 2.101 34.120 31.823 0.325 0.000 0.988 66 V HN 0.064 nan 8.190 nan 0.000 0.431 67 V N 4.571 124.465 119.914 -0.033 0.000 2.481 67 V HA 0.626 4.746 4.120 0.001 0.000 0.286 67 V C 0.454 176.441 176.094 -0.178 0.000 1.042 67 V CA -0.199 61.961 62.300 -0.232 0.000 0.928 67 V CB 2.068 33.528 31.823 -0.606 0.000 0.986 67 V HN 1.054 nan 8.190 nan 0.000 0.462 68 T N 1.561 115.970 114.554 -0.242 0.000 2.887 68 T HA 0.795 5.145 4.350 0.001 0.000 0.288 68 T C -1.060 173.425 174.700 -0.359 0.000 1.021 68 T CA -0.553 61.471 62.100 -0.126 0.000 1.000 68 T CB 1.615 70.548 68.868 0.108 0.000 1.034 68 T HN 0.188 nan 8.240 nan 0.000 0.467 69 F N 1.047 120.949 119.950 -0.079 0.000 2.547 69 F HA 0.515 5.042 4.527 0.000 0.000 0.316 69 F C 0.144 175.995 175.800 0.085 0.000 1.121 69 F CA -0.904 57.089 58.000 -0.012 0.000 0.911 69 F CB 2.255 41.151 39.000 -0.174 0.000 1.179 69 F HN 0.561 nan 8.300 nan 0.000 0.443 70 N N 2.343 121.307 118.700 0.440 0.000 2.487 70 N HA 0.409 5.149 4.740 0.001 0.000 0.292 70 N C 0.895 176.684 175.510 0.465 0.000 1.108 70 N CA -0.460 52.812 53.050 0.369 0.000 0.956 70 N CB 1.267 39.930 38.487 0.294 0.000 1.176 70 N HN 0.621 nan 8.380 nan 0.000 0.484 71 M N 0.112 119.943 119.600 0.386 0.000 2.086 71 M HA -0.107 4.373 4.480 0.001 0.000 0.261 71 M C -0.305 176.106 176.300 0.185 0.000 1.067 71 M CA 1.618 57.103 55.300 0.308 0.000 1.116 71 M CB -0.422 32.232 32.600 0.089 0.000 1.348 71 M HN 0.654 nan 8.290 nan 0.000 0.407 72 D N -2.090 118.395 120.400 0.141 0.000 2.759 72 D HA 0.579 5.219 4.640 0.001 0.000 0.321 72 D C -1.086 175.371 176.300 0.261 0.000 1.267 72 D CA -0.815 53.286 54.000 0.167 0.000 0.933 72 D CB 1.106 42.002 40.800 0.160 0.000 1.431 72 D HN -0.059 nan 8.370 nan 0.000 0.504 73 E N -1.523 118.790 120.200 0.188 0.000 2.378 73 E HA 0.352 4.702 4.350 0.001 0.000 0.283 73 E C -1.961 174.596 176.600 -0.072 0.000 0.979 73 E CA -0.626 55.798 56.400 0.040 0.000 0.795 73 E CB 0.774 30.531 29.700 0.094 0.000 1.221 73 E HN 0.381 nan 8.360 nan 0.000 0.428 74 Y N 1.289 121.485 120.300 -0.173 0.000 2.480 74 Y HA 0.315 4.865 4.550 0.000 0.000 0.338 74 Y C 0.398 176.257 175.900 -0.068 0.000 1.220 74 Y CA -0.143 57.866 58.100 -0.152 0.000 1.430 74 Y CB 0.832 39.162 38.460 -0.217 0.000 1.311 74 Y HN 0.285 nan 8.280 nan 0.000 0.575 75 V N 2.511 122.512 119.914 0.146 0.000 2.465 75 V HA 0.441 4.561 4.120 0.001 0.000 0.279 75 V C 0.831 176.962 176.094 0.061 0.000 1.045 75 V CA 0.460 62.813 62.300 0.088 0.000 0.938 75 V CB 0.762 32.642 31.823 0.096 0.000 0.986 75 V HN 1.046 nan 8.190 nan 0.000 0.467 76 G N 4.359 113.178 108.800 0.033 0.000 2.234 76 G HA2 -0.218 3.742 3.960 0.001 0.000 0.260 76 G HA3 -0.218 3.742 3.960 0.001 0.000 0.260 76 G C 0.192 175.084 174.900 -0.014 0.000 0.987 76 G CA 0.154 45.259 45.100 0.009 0.000 0.625 76 G HN 0.549 nan 8.290 nan 0.000 0.532 77 L N 1.969 123.183 121.223 -0.015 0.000 2.331 77 L HA 0.374 4.715 4.340 0.001 0.000 0.278 77 L C -1.721 175.165 176.870 0.027 0.000 1.106 77 L CA -1.686 53.126 54.840 -0.047 0.000 0.824 77 L CB 1.199 43.218 42.059 -0.066 0.000 1.142 77 L HN -0.069 nan 8.230 nan 0.000 0.443 78 P HA 0.051 nan 4.420 nan 0.000 0.271 78 P C 0.192 177.559 177.300 0.111 0.000 1.216 78 P CA -0.181 62.964 63.100 0.074 0.000 0.776 78 P CB 0.687 32.446 31.700 0.098 0.000 0.881 79 K N 2.209 122.625 120.400 0.026 0.000 2.059 79 K HA -0.234 4.087 4.320 0.001 0.000 0.212 79 K C 1.226 177.887 176.600 0.102 0.000 1.050 79 K CA 1.561 57.819 56.287 -0.049 0.000 0.927 79 K CB -0.040 32.268 32.500 -0.319 0.000 0.714 79 K HN 0.451 nan 8.250 nan 0.000 0.447 80 E N 0.225 120.478 120.200 0.088 0.000 2.516 80 E HA -0.095 4.255 4.350 0.001 0.000 0.199 80 E C 0.200 176.906 176.600 0.177 0.000 1.069 80 E CA 0.235 56.726 56.400 0.150 0.000 0.876 80 E CB -0.312 29.434 29.700 0.077 0.000 0.843 80 E HN 0.339 nan 8.360 nan 0.000 0.530 81 H N 2.277 121.424 119.070 0.128 0.000 2.886 81 H HA -0.003 4.554 4.556 0.000 0.000 0.329 81 H C -1.442 173.973 175.328 0.145 0.000 1.044 81 H CA -1.230 54.892 56.048 0.124 0.000 1.456 81 H CB 1.386 31.230 29.762 0.137 0.000 1.464 81 H HN -0.133 nan 8.280 nan 0.000 0.573 82 P HA -0.167 nan 4.420 nan 0.000 0.218 82 P C 0.552 177.931 177.300 0.131 0.000 1.146 82 P CA 1.189 64.260 63.100 -0.049 0.000 0.813 82 P CB 0.495 32.091 31.700 -0.172 0.000 0.778 83 E N -0.118 120.286 120.200 0.340 0.000 2.474 83 E HA 0.048 4.399 4.350 0.001 0.000 0.195 83 E C 0.844 177.752 176.600 0.514 0.000 1.039 83 E CA 0.081 56.692 56.400 0.352 0.000 0.881 83 E CB -0.138 29.530 29.700 -0.053 0.000 0.970 83 E HN 0.320 nan 8.360 nan 0.000 0.486 84 S N 0.371 116.385 115.700 0.522 0.000 2.568 84 S HA 0.024 4.494 4.470 0.001 0.000 0.282 84 S C 0.907 175.829 174.600 0.537 0.000 1.338 84 S CA -0.441 58.026 58.200 0.446 0.000 1.045 84 S CB 0.462 63.903 63.200 0.401 0.000 0.873 84 S HN 0.019 nan 8.310 nan 0.000 0.516 85 Y N 1.271 121.765 120.300 0.324 0.000 2.403 85 Y HA -0.091 4.460 4.550 0.000 0.000 0.291 85 Y C 2.006 178.085 175.900 0.299 0.000 1.143 85 Y CA 0.647 58.874 58.100 0.210 0.000 1.257 85 Y CB -1.495 37.000 38.460 0.059 0.000 0.984 85 Y HN 0.961 nan 8.280 nan 0.000 0.550 86 Y N 0.200 120.736 120.300 0.394 0.000 2.163 86 Y HA -0.225 4.326 4.550 0.000 0.000 0.288 86 Y C 2.425 178.594 175.900 0.449 0.000 1.136 86 Y CA 1.881 60.216 58.100 0.392 0.000 1.147 86 Y CB -0.405 38.235 38.460 0.300 0.000 0.987 86 Y HN -0.047 nan 8.280 nan 0.000 0.509 87 S N 0.546 116.488 115.700 0.404 0.000 2.355 87 S HA -0.172 4.298 4.470 0.001 0.000 0.222 87 S C 1.727 176.426 174.600 0.164 0.000 1.031 87 S CA 1.244 59.581 58.200 0.229 0.000 0.993 87 S CB -0.903 62.466 63.200 0.282 0.000 0.859 87 S HN 0.602 nan 8.310 nan 0.000 0.453 88 F N 2.582 122.585 119.950 0.089 0.000 2.065 88 F HA -0.198 4.330 4.527 0.000 0.000 0.298 88 F C 2.159 177.866 175.800 -0.155 0.000 1.112 88 F CA 1.509 59.497 58.000 -0.021 0.000 1.212 88 F CB -0.350 38.643 39.000 -0.012 0.000 0.975 88 F HN 0.079 nan 8.300 nan 0.000 0.476 89 M N -0.152 119.548 119.600 0.166 0.000 2.080 89 M HA -0.223 4.258 4.480 0.001 0.000 0.260 89 M C 2.241 178.211 176.300 -0.550 0.000 1.068 89 M CA 1.902 57.036 55.300 -0.276 0.000 1.109 89 M CB -1.813 30.669 32.600 -0.197 0.000 1.342 89 M HN 0.289 nan 8.290 nan 0.000 0.405 90 H N -1.184 117.760 119.070 -0.209 0.000 2.307 90 H HA -0.044 4.512 4.556 0.000 0.000 0.303 90 H C 2.286 177.468 175.328 -0.242 0.000 1.073 90 H CA 1.644 57.587 56.048 -0.174 0.000 1.338 90 H CB -0.074 29.550 29.762 -0.230 0.000 1.389 90 H HN 0.119 nan 8.280 nan 0.000 0.503 91 R N 0.584 121.027 120.500 -0.096 0.000 2.103 91 R HA -0.078 4.263 4.340 0.001 0.000 0.242 91 R C 1.533 177.770 176.300 -0.106 0.000 1.142 91 R CA 1.632 57.663 56.100 -0.115 0.000 0.960 91 R CB -0.122 30.100 30.300 -0.130 0.000 0.858 91 R HN 0.416 nan 8.270 nan 0.000 0.439 92 N N -1.820 116.688 118.700 -0.320 0.000 2.392 92 N HA -0.024 4.716 4.740 0.001 0.000 0.177 92 N C 0.563 175.941 175.510 -0.220 0.000 1.066 92 N CA 0.680 53.521 53.050 -0.348 0.000 0.895 92 N CB 0.394 38.433 38.487 -0.747 0.000 0.988 92 N HN 0.134 nan 8.380 nan 0.000 0.457 93 F N -0.248 119.365 119.950 -0.561 0.000 1.901 93 F HA 0.236 4.763 4.527 0.001 0.000 0.239 93 F C 1.186 176.723 175.800 -0.438 0.000 1.133 93 F CA -0.345 57.274 58.000 -0.634 0.000 1.271 93 F CB -0.623 37.623 39.000 -1.257 0.000 1.652 93 F HN -0.322 nan 8.300 nan 0.000 0.543 94 F N 1.973 121.565 119.950 -0.597 0.000 2.115 94 F HA -0.203 4.324 4.527 0.001 0.000 0.300 94 F C 2.183 177.687 175.800 -0.493 0.000 1.092 94 F CA 1.726 59.335 58.000 -0.653 0.000 1.245 94 F CB -1.488 37.153 39.000 -0.599 0.000 0.995 94 F HN 0.058 nan 8.300 nan 0.000 0.481 95 D N -1.253 118.966 120.400 -0.301 0.000 2.311 95 D HA -0.147 4.493 4.640 0.001 0.000 0.212 95 D C 1.800 177.724 176.300 -0.628 0.000 0.972 95 D CA 1.218 54.934 54.000 -0.473 0.000 0.887 95 D CB -0.355 40.049 40.800 -0.660 0.000 0.915 95 D HN 0.476 nan 8.370 nan 0.000 0.497 96 H N -1.358 117.599 119.070 -0.189 0.000 2.755 96 H HA 0.205 4.762 4.556 0.001 0.000 0.273 96 H C 0.804 176.049 175.328 -0.139 0.000 1.055 96 H CA 0.022 55.993 56.048 -0.127 0.000 1.191 96 H CB 0.720 30.426 29.762 -0.093 0.000 1.536 96 H HN 0.011 nan 8.280 nan 0.000 0.529 97 V N -0.090 119.646 119.914 -0.296 0.000 3.103 97 V HA 0.261 4.382 4.120 0.001 0.000 0.318 97 V C 0.504 176.408 176.094 -0.317 0.000 1.114 97 V CA -1.022 60.983 62.300 -0.492 0.000 1.020 97 V CB 2.274 33.484 31.823 -1.022 0.000 1.085 97 V HN 0.059 nan 8.190 nan 0.000 0.446 98 D N 0.822 121.042 120.400 -0.300 0.000 2.870 98 D HA 0.159 4.799 4.640 0.001 0.000 0.241 98 D C 0.155 176.405 176.300 -0.083 0.000 1.234 98 D CA -0.067 53.890 54.000 -0.072 0.000 0.844 98 D CB -0.092 40.764 40.800 0.093 0.000 1.051 98 D HN 0.651 nan 8.370 nan 0.000 0.469 99 I N 1.560 122.039 120.570 -0.150 0.000 2.352 99 I HA 0.199 4.369 4.170 0.001 0.000 0.290 99 I C -2.114 173.913 176.117 -0.151 0.000 1.036 99 I CA -2.222 59.003 61.300 -0.125 0.000 1.336 99 I CB 1.061 38.959 38.000 -0.170 0.000 1.407 99 I HN -0.125 nan 8.210 nan 0.000 0.497 100 P HA 0.063 nan 4.420 nan 0.000 0.271 100 P C 0.200 177.420 177.300 -0.134 0.000 1.218 100 P CA -0.207 62.834 63.100 -0.098 0.000 0.780 100 P CB 1.208 32.870 31.700 -0.062 0.000 0.901 101 A N 3.276 126.030 122.820 -0.109 0.000 1.948 101 A HA -0.242 4.078 4.320 0.001 0.000 0.220 101 A C 2.036 179.560 177.584 -0.100 0.000 1.177 101 A CA 1.798 53.769 52.037 -0.111 0.000 0.636 101 A CB -1.167 17.804 19.000 -0.049 0.000 0.815 101 A HN 0.663 nan 8.150 nan 0.000 0.449 102 E N -0.151 120.013 120.200 -0.060 0.000 2.130 102 E HA -0.210 4.140 4.350 0.001 0.000 0.196 102 E C 1.285 177.854 176.600 -0.052 0.000 0.998 102 E CA 1.338 57.721 56.400 -0.027 0.000 0.806 102 E CB -0.218 29.487 29.700 0.009 0.000 0.738 102 E HN 0.594 nan 8.360 nan 0.000 0.459 103 N N 0.132 118.773 118.700 -0.098 0.000 2.515 103 N HA 0.045 4.785 4.740 0.001 0.000 0.185 103 N C 0.028 175.376 175.510 -0.268 0.000 1.109 103 N CA 0.506 53.468 53.050 -0.147 0.000 0.903 103 N CB 0.222 38.644 38.487 -0.108 0.000 0.969 103 N HN 0.138 nan 8.380 nan 0.000 0.450 104 I N 1.253 121.640 120.570 -0.306 0.000 2.342 104 I HA 0.146 4.316 4.170 0.001 0.000 0.291 104 I C -0.294 175.664 176.117 -0.265 0.000 1.010 104 I CA -0.323 60.733 61.300 -0.407 0.000 1.308 104 I CB 0.649 38.275 38.000 -0.623 0.000 1.400 104 I HN -0.085 nan 8.210 nan 0.000 0.488 105 N N 8.345 126.867 118.700 -0.296 0.000 2.448 105 N HA 0.559 5.299 4.740 0.001 0.000 0.279 105 N C -1.122 174.483 175.510 0.158 0.000 1.025 105 N CA -0.461 52.486 53.050 -0.172 0.000 0.898 105 N CB 2.665 40.707 38.487 -0.741 0.000 1.303 105 N HN 0.380 nan 8.380 nan 0.000 0.495 106 L N 1.618 123.014 121.223 0.287 0.000 2.370 106 L HA 0.531 4.871 4.340 0.001 0.000 0.266 106 L C -0.164 176.835 176.870 0.215 0.000 1.002 106 L CA -0.811 54.219 54.840 0.317 0.000 0.818 106 L CB 2.424 44.677 42.059 0.324 0.000 1.325 106 L HN 0.252 nan 8.230 nan 0.000 0.418 107 L N 2.151 123.371 121.223 -0.005 0.000 2.367 107 L HA 0.181 4.521 4.340 0.001 0.000 0.275 107 L C 0.492 177.355 176.870 -0.012 0.000 1.129 107 L CA 0.242 54.958 54.840 -0.207 0.000 0.839 107 L CB 0.451 42.303 42.059 -0.345 0.000 1.133 107 L HN 0.590 nan 8.230 nan 0.000 0.453 108 N N 2.349 121.048 118.700 -0.003 0.000 2.482 108 N HA 0.083 4.824 4.740 0.001 0.000 0.242 108 N C 0.960 176.476 175.510 0.010 0.000 1.100 108 N CA -0.207 52.856 53.050 0.022 0.000 0.946 108 N CB 0.869 39.373 38.487 0.028 0.000 1.227 108 N HN 0.841 nan 8.380 nan 0.000 0.508 109 G N 2.434 111.248 108.800 0.023 0.000 2.776 109 G HA2 -0.114 3.846 3.960 0.001 0.000 0.209 109 G HA3 -0.114 3.846 3.960 0.001 0.000 0.209 109 G C 0.618 175.529 174.900 0.018 0.000 1.145 109 G CA 0.144 45.260 45.100 0.026 0.000 0.791 109 G HN 0.588 nan 8.290 nan 0.000 0.530 110 N N 0.333 119.038 118.700 0.009 0.000 2.351 110 N HA 0.292 5.032 4.740 0.001 0.000 0.254 110 N C 0.374 175.882 175.510 -0.003 0.000 1.241 110 N CA -0.184 52.866 53.050 0.001 0.000 0.883 110 N CB 1.190 39.675 38.487 -0.003 0.000 1.202 110 N HN 0.235 nan 8.380 nan 0.000 0.512 111 A N 1.609 124.429 122.820 -0.001 0.000 2.371 111 A HA 0.387 4.707 4.320 0.001 0.000 0.257 111 A C -0.685 176.897 177.584 -0.004 0.000 1.089 111 A CA -0.852 51.186 52.037 0.002 0.000 0.794 111 A CB 0.538 19.543 19.000 0.009 0.000 1.029 111 A HN 0.012 nan 8.150 nan 0.000 0.488 112 P HA -0.079 nan 4.420 nan 0.000 0.217 112 P C -0.115 177.180 177.300 -0.009 0.000 1.150 112 P CA 1.297 64.393 63.100 -0.007 0.000 0.832 112 P CB 0.147 31.845 31.700 -0.003 0.000 0.787 113 D N -0.309 120.089 120.400 -0.004 0.000 2.438 113 D HA 0.147 4.788 4.640 0.001 0.000 0.257 113 D C 1.282 177.581 176.300 -0.002 0.000 1.148 113 D CA -0.574 53.423 54.000 -0.005 0.000 0.902 113 D CB 0.147 40.948 40.800 0.002 0.000 1.062 113 D HN -0.302 nan 8.370 nan 0.000 0.518 114 I N 1.842 122.404 120.570 -0.013 0.000 2.248 114 I HA -0.217 3.953 4.170 0.001 0.000 0.248 114 I C 1.821 177.938 176.117 -0.001 0.000 1.107 114 I CA 1.173 62.465 61.300 -0.013 0.000 1.373 114 I CB -0.445 37.535 38.000 -0.035 0.000 1.055 114 I HN 0.533 nan 8.210 nan 0.000 0.418 115 D N 0.560 120.958 120.400 -0.002 0.000 2.117 115 D HA -0.110 4.530 4.640 0.001 0.000 0.198 115 D C 2.151 178.465 176.300 0.024 0.000 0.982 115 D CA 1.456 55.461 54.000 0.008 0.000 0.828 115 D CB 0.455 41.256 40.800 0.002 0.000 0.967 115 D HN 0.316 nan 8.370 nan 0.000 0.464 116 A N 0.686 123.520 122.820 0.024 0.000 1.930 116 A HA -0.167 4.153 4.320 0.001 0.000 0.217 116 A C 2.041 179.658 177.584 0.055 0.000 1.175 116 A CA 1.615 53.674 52.037 0.036 0.000 0.627 116 A CB -0.378 18.639 19.000 0.029 0.000 0.815 116 A HN 0.148 nan 8.150 nan 0.000 0.443 117 E N 0.129 120.358 120.200 0.049 0.000 2.023 117 E HA -0.191 4.159 4.350 0.001 0.000 0.196 117 E C 1.922 178.581 176.600 0.098 0.000 1.003 117 E CA 2.043 58.481 56.400 0.065 0.000 0.809 117 E CB -0.956 28.762 29.700 0.030 0.000 0.755 117 E HN 0.542 nan 8.360 nan 0.000 0.449 118 C N 0.622 119.964 119.300 0.070 0.000 2.401 118 C HA -0.108 4.352 4.460 0.001 0.000 0.276 118 C C 2.791 177.871 174.990 0.150 0.000 1.233 118 C CA 1.240 60.318 59.018 0.099 0.000 1.753 118 C CB -1.125 26.653 27.740 0.063 0.000 2.029 118 C HN 0.485 nan 8.230 nan 0.000 0.478 119 R N 0.613 121.177 120.500 0.107 0.000 2.075 119 R HA -0.154 4.187 4.340 0.001 0.000 0.232 119 R C 2.245 178.613 176.300 0.114 0.000 1.126 119 R CA 1.540 57.697 56.100 0.095 0.000 0.963 119 R CB -0.278 30.059 30.300 0.062 0.000 0.858 119 R HN 0.624 nan 8.270 nan 0.000 0.435 120 Q N -1.037 118.842 119.800 0.131 0.000 2.167 120 Q HA -0.200 4.140 4.340 0.001 0.000 0.202 120 Q C 1.687 177.810 176.000 0.204 0.000 0.970 120 Q CA 1.477 57.364 55.803 0.139 0.000 0.855 120 Q CB -0.161 28.658 28.738 0.134 0.000 0.911 120 Q HN 0.368 nan 8.270 nan 0.000 0.438 121 Y N 1.865 122.229 120.300 0.106 0.000 2.114 121 Y HA -0.232 4.319 4.550 0.000 0.000 0.284 121 Y C 2.162 178.117 175.900 0.092 0.000 1.143 121 Y CA 1.470 59.662 58.100 0.153 0.000 1.135 121 Y CB 0.109 38.663 38.460 0.157 0.000 0.980 121 Y HN 0.049 nan 8.280 nan 0.000 0.499 122 E N 0.172 120.469 120.200 0.162 0.000 2.118 122 E HA -0.233 4.117 4.350 0.001 0.000 0.195 122 E C 2.051 178.633 176.600 -0.030 0.000 0.992 122 E CA 1.523 57.939 56.400 0.027 0.000 0.804 122 E CB -0.199 29.539 29.700 0.064 0.000 0.741 122 E HN 0.671 nan 8.360 nan 0.000 0.458 123 E N 0.417 120.628 120.200 0.018 0.000 2.106 123 E HA -0.143 4.207 4.350 0.001 0.000 0.192 123 E C 2.076 178.664 176.600 -0.020 0.000 0.984 123 E CA 0.621 57.023 56.400 0.002 0.000 0.806 123 E CB 0.139 29.856 29.700 0.028 0.000 0.750 123 E HN -0.002 nan 8.360 nan 0.000 0.458 124 K N 0.712 121.119 120.400 0.011 0.000 2.032 124 K HA -0.144 4.177 4.320 0.001 0.000 0.209 124 K C 2.131 178.757 176.600 0.043 0.000 1.048 124 K CA 1.024 57.365 56.287 0.090 0.000 0.927 124 K CB -0.435 32.241 32.500 0.292 0.000 0.712 124 K HN 0.212 nan 8.250 nan 0.000 0.441 125 I N 0.617 121.011 120.570 -0.293 0.000 2.163 125 I HA -0.288 3.882 4.170 0.001 0.000 0.243 125 I C 2.757 178.788 176.117 -0.144 0.000 1.085 125 I CA 1.117 62.151 61.300 -0.445 0.000 1.347 125 I CB -0.277 37.365 38.000 -0.596 0.000 1.044 125 I HN 0.164 nan 8.210 nan 0.000 0.408 126 R N 1.065 121.497 120.500 -0.114 0.000 2.091 126 R HA -0.186 4.154 4.340 0.001 0.000 0.238 126 R C 2.585 178.852 176.300 -0.055 0.000 1.136 126 R CA 2.087 58.147 56.100 -0.067 0.000 0.959 126 R CB -0.401 29.869 30.300 -0.050 0.000 0.856 126 R HN 0.525 nan 8.270 nan 0.000 0.437 127 S N -0.520 115.127 115.700 -0.088 0.000 2.370 127 S HA -0.188 4.282 4.470 0.001 0.000 0.226 127 S C 1.934 176.424 174.600 -0.182 0.000 1.033 127 S CA 1.210 59.314 58.200 -0.160 0.000 1.011 127 S CB -0.663 62.385 63.200 -0.253 0.000 0.852 127 S HN 0.404 nan 8.310 nan 0.000 0.457 128 Y N 2.284 122.588 120.300 0.007 0.000 2.439 128 Y HA 0.297 4.847 4.550 0.001 0.000 0.292 128 Y C 2.469 178.360 175.900 -0.015 0.000 1.130 128 Y CA 0.308 58.420 58.100 0.021 0.000 1.254 128 Y CB -0.543 37.944 38.460 0.045 0.000 1.000 128 Y HN 0.558 nan 8.280 nan 0.000 0.554 129 G N -0.583 108.259 108.800 0.070 0.000 2.850 129 G HA2 -0.260 3.700 3.960 0.001 0.000 0.207 129 G HA3 -0.260 3.700 3.960 0.001 0.000 0.207 129 G C 0.265 175.132 174.900 -0.055 0.000 1.302 129 G CA 0.161 45.269 45.100 0.013 0.000 0.832 129 G HN 0.263 nan 8.290 nan 0.000 0.543 130 K N -0.057 120.262 120.400 -0.134 0.000 2.557 130 K HA 0.611 4.931 4.320 0.001 0.000 0.261 130 K C -1.141 175.155 176.600 -0.507 0.000 0.932 130 K CA -0.905 55.225 56.287 -0.262 0.000 0.829 130 K CB 1.498 33.864 32.500 -0.222 0.000 1.358 130 K HN 0.211 nan 8.250 nan 0.000 0.430 131 I N 5.074 125.400 120.570 -0.406 0.000 2.352 131 I HA 0.095 4.266 4.170 0.001 0.000 0.290 131 I C 1.234 177.057 176.117 -0.490 0.000 1.036 131 I CA -0.503 60.525 61.300 -0.454 0.000 1.336 131 I CB 0.828 38.651 38.000 -0.295 0.000 1.407 131 I HN 0.670 nan 8.210 nan 0.000 0.497 132 H N 5.693 124.491 119.070 -0.453 0.000 2.436 132 H HA 0.147 4.703 4.556 0.000 0.000 0.294 132 H C -0.065 175.118 175.328 -0.242 0.000 1.048 132 H CA 0.774 56.549 56.048 -0.455 0.000 1.353 132 H CB 0.491 29.649 29.762 -1.006 0.000 1.414 132 H HN 0.302 nan 8.280 nan 0.000 0.536 133 L N -0.008 121.124 121.223 -0.151 0.000 2.505 133 L HA 0.322 4.662 4.340 0.001 0.000 0.266 133 L C -1.973 174.919 176.870 0.037 0.000 0.954 133 L CA -0.754 54.125 54.840 0.065 0.000 0.852 133 L CB 1.844 44.045 42.059 0.236 0.000 1.282 133 L HN -0.207 nan 8.230 nan 0.000 0.403 134 F N 5.785 125.743 119.950 0.014 0.000 2.402 134 F HA 0.625 5.153 4.527 0.001 0.000 0.355 134 F C -0.167 175.631 175.800 -0.003 0.000 1.123 134 F CA -0.590 57.410 58.000 -0.000 0.000 1.021 134 F CB 1.632 40.611 39.000 -0.034 0.000 1.160 134 F HN 0.576 nan 8.300 nan 0.000 0.451 135 M N 4.768 124.575 119.600 0.345 0.000 2.363 135 M HA 0.733 5.214 4.480 0.001 0.000 0.343 135 M C -0.335 176.068 176.300 0.172 0.000 1.165 135 M CA -0.016 55.389 55.300 0.174 0.000 1.046 135 M CB 1.241 33.872 32.600 0.052 0.000 1.648 135 M HN 0.719 nan 8.290 nan 0.000 0.452 136 G N 1.828 110.644 108.800 0.026 0.000 2.608 136 G HA2 0.660 4.621 3.960 0.001 0.000 0.291 136 G HA3 0.660 4.621 3.960 0.001 0.000 0.291 136 G C -1.415 173.422 174.900 -0.104 0.000 1.425 136 G CA -0.471 44.598 45.100 -0.052 0.000 0.787 136 G HN 0.951 nan 8.290 nan 0.000 0.484 137 G N -2.042 106.672 108.800 -0.143 0.000 2.938 137 G HA2 0.776 4.737 3.960 0.001 0.000 0.258 137 G HA3 0.776 4.737 3.960 0.001 0.000 0.258 137 G C -1.252 173.548 174.900 -0.167 0.000 1.356 137 G CA -0.353 44.661 45.100 -0.143 0.000 1.052 137 G HN 1.580 nan 8.290 nan 0.000 0.550 138 V N -0.524 119.291 119.914 -0.164 0.000 2.760 138 V HA 0.766 4.887 4.120 0.001 0.000 0.309 138 V C 0.580 176.527 176.094 -0.244 0.000 1.077 138 V CA 0.131 62.316 62.300 -0.193 0.000 0.910 138 V CB 1.469 33.234 31.823 -0.097 0.000 1.008 138 V HN 1.207 nan 8.190 nan 0.000 0.424 139 G N 3.515 112.018 108.800 -0.496 0.000 2.599 139 G HA2 0.181 4.142 3.960 0.001 0.000 0.264 139 G HA3 0.181 4.142 3.960 0.001 0.000 0.264 139 G C 0.582 175.434 174.900 -0.081 0.000 1.200 139 G CA -0.244 44.586 45.100 -0.450 0.000 0.896 139 G HN 0.781 nan 8.290 nan 0.000 0.536 140 N N 0.226 118.953 118.700 0.044 0.000 2.223 140 N HA -0.096 4.644 4.740 0.001 0.000 0.185 140 N C 1.291 176.863 175.510 0.104 0.000 1.016 140 N CA 1.513 54.616 53.050 0.089 0.000 0.863 140 N CB 0.009 38.544 38.487 0.081 0.000 0.983 140 N HN 0.690 nan 8.380 nan 0.000 0.429 141 D N -1.614 118.793 120.400 0.012 0.000 2.395 141 D HA 0.254 4.895 4.640 0.001 0.000 0.226 141 D C 0.999 177.077 176.300 -0.370 0.000 1.146 141 D CA -0.073 53.729 54.000 -0.329 0.000 0.830 141 D CB -0.408 40.205 40.800 -0.312 0.000 0.958 141 D HN 0.132 nan 8.370 nan 0.000 0.501 142 G N 0.942 109.806 108.800 0.107 0.000 2.155 142 G HA2 -0.328 3.632 3.960 0.001 0.000 0.257 142 G HA3 -0.328 3.632 3.960 0.001 0.000 0.257 142 G C 0.146 175.104 174.900 0.097 0.000 0.983 142 G CA 0.453 45.722 45.100 0.280 0.000 0.676 142 G HN 0.881 nan 8.290 nan 0.000 0.528 143 H N -0.838 118.240 119.070 0.013 0.000 2.732 143 H HA 0.643 5.200 4.556 0.000 0.000 0.351 143 H C 0.423 175.751 175.328 0.001 0.000 1.090 143 H CA -0.463 55.589 56.048 0.008 0.000 1.431 143 H CB 1.070 30.840 29.762 0.013 0.000 1.447 143 H HN 0.413 nan 8.280 nan 0.000 0.582 144 I N 3.210 123.794 120.570 0.022 0.000 2.412 144 I HA 0.494 4.664 4.170 0.001 0.000 0.296 144 I C 0.527 176.629 176.117 -0.026 0.000 0.987 144 I CA 0.102 61.355 61.300 -0.078 0.000 1.180 144 I CB 0.572 38.521 38.000 -0.086 0.000 1.340 144 I HN 1.222 nan 8.210 nan 0.000 0.455 145 A N 5.531 128.277 122.820 -0.123 0.000 5.585 145 A HA -0.325 3.995 4.320 0.001 0.000 0.295 145 A C 0.067 177.626 177.584 -0.041 0.000 1.985 145 A CA 1.508 53.446 52.037 -0.166 0.000 0.716 145 A CB -1.376 17.559 19.000 -0.108 0.000 1.237 145 A HN 0.747 nan 8.150 nan 0.000 0.371 146 F N 1.741 121.752 119.950 0.102 0.000 2.684 146 F HA 0.261 4.788 4.527 0.000 0.000 0.298 146 F C 0.947 176.753 175.800 0.011 0.000 1.120 146 F CA -0.620 57.414 58.000 0.057 0.000 1.332 146 F CB -0.010 38.994 39.000 0.007 0.000 0.986 146 F HN 0.352 nan 8.300 nan 0.000 0.524 147 N N 2.453 121.277 118.700 0.206 0.000 2.671 147 N HA -0.003 4.738 4.740 0.001 0.000 0.274 147 N C 0.308 175.878 175.510 0.100 0.000 1.188 147 N CA 0.160 53.279 53.050 0.115 0.000 1.065 147 N CB 0.352 38.886 38.487 0.078 0.000 1.415 147 N HN 0.251 nan 8.380 nan 0.000 0.511 148 E N 1.319 121.537 120.200 0.029 0.000 2.428 148 E HA 0.114 4.464 4.350 0.001 0.000 0.257 148 E C -2.097 174.461 176.600 -0.071 0.000 1.197 148 E CA -1.383 54.986 56.400 -0.051 0.000 0.974 148 E CB -0.134 29.494 29.700 -0.120 0.000 0.976 148 E HN 0.212 nan 8.360 nan 0.000 0.463 149 P HA -0.063 nan 4.420 nan 0.000 0.264 149 P C -0.240 176.909 177.300 -0.252 0.000 1.183 149 P CA 1.538 64.528 63.100 -0.183 0.000 0.763 149 P CB 0.358 31.923 31.700 -0.224 0.000 0.807 150 A N 1.547 124.094 122.820 -0.454 0.000 3.141 150 A HA -0.153 4.167 4.320 0.001 0.000 0.242 150 A C 0.683 178.019 177.584 -0.413 0.000 1.313 150 A CA 0.636 52.167 52.037 -0.842 0.000 1.060 150 A CB -2.433 16.270 19.000 -0.495 0.000 1.153 150 A HN 0.429 nan 8.150 nan 0.000 0.847 151 S N 0.294 115.885 115.700 -0.183 0.000 2.601 151 S HA 0.551 5.021 4.470 0.001 0.000 0.271 151 S C 0.595 175.240 174.600 0.074 0.000 1.305 151 S CA 0.429 58.612 58.200 -0.027 0.000 1.022 151 S CB 1.463 64.668 63.200 0.009 0.000 0.940 151 S HN 1.419 nan 8.310 nan 0.000 0.525 152 S N 1.376 117.131 115.700 0.092 0.000 2.549 152 S HA 0.191 4.661 4.470 0.001 0.000 0.279 152 S C 0.974 175.634 174.600 0.099 0.000 1.321 152 S CA -0.687 57.586 58.200 0.122 0.000 1.054 152 S CB -0.107 63.144 63.200 0.085 0.000 0.899 152 S HN 0.600 nan 8.310 nan 0.000 0.497 153 L N 3.535 124.819 121.223 0.102 0.000 2.622 153 L HA 0.111 4.451 4.340 0.001 0.000 0.233 153 L C 1.852 178.756 176.870 0.057 0.000 1.156 153 L CA 0.710 55.597 54.840 0.078 0.000 0.866 153 L CB -0.495 41.607 42.059 0.072 0.000 0.980 153 L HN 0.819 nan 8.230 nan 0.000 0.448 154 A N -0.802 122.050 122.820 0.053 0.000 2.564 154 A HA 0.236 4.556 4.320 0.001 0.000 0.279 154 A C 0.947 178.556 177.584 0.042 0.000 1.232 154 A CA -0.242 51.821 52.037 0.042 0.000 0.950 154 A CB 0.029 19.051 19.000 0.036 0.000 1.138 154 A HN 0.279 nan 8.150 nan 0.000 0.526 155 S N 0.271 115.999 115.700 0.047 0.000 2.579 155 S HA 0.576 5.046 4.470 0.001 0.000 0.275 155 S C 0.315 174.942 174.600 0.044 0.000 1.345 155 S CA -0.401 57.827 58.200 0.045 0.000 1.031 155 S CB 1.287 64.516 63.200 0.048 0.000 0.892 155 S HN 0.405 nan 8.310 nan 0.000 0.529 156 R N 0.114 120.643 120.500 0.048 0.000 2.981 156 R HA 0.493 4.834 4.340 0.001 0.000 0.228 156 R C -0.169 176.174 176.300 0.072 0.000 1.421 156 R CA -0.809 55.325 56.100 0.057 0.000 1.073 156 R CB 0.134 30.465 30.300 0.052 0.000 1.568 156 R HN 0.723 nan 8.270 nan 0.000 0.514 157 T N 3.182 117.794 114.554 0.097 0.000 2.853 157 T HA 0.208 4.558 4.350 0.001 0.000 0.298 157 T C 0.447 175.197 174.700 0.083 0.000 0.978 157 T CA 0.278 62.448 62.100 0.117 0.000 1.152 157 T CB 0.110 69.093 68.868 0.192 0.000 0.914 157 T HN 0.447 nan 8.240 nan 0.000 0.539 158 R N 2.441 122.982 120.500 0.068 0.000 2.756 158 R HA 0.505 4.846 4.340 0.001 0.000 0.273 158 R C -1.306 175.019 176.300 0.042 0.000 1.030 158 R CA -1.044 55.085 56.100 0.047 0.000 0.887 158 R CB 1.020 31.345 30.300 0.041 0.000 1.274 158 R HN 0.529 nan 8.270 nan 0.000 0.461 159 I N 0.983 121.566 120.570 0.022 0.000 2.519 159 I HA 0.321 4.491 4.170 0.001 0.000 0.287 159 I C -0.851 175.286 176.117 0.033 0.000 1.047 159 I CA -0.234 61.077 61.300 0.018 0.000 1.381 159 I CB 0.817 38.800 38.000 -0.028 0.000 1.417 159 I HN 0.616 nan 8.210 nan 0.000 0.540 160 K N 3.693 124.126 120.400 0.055 0.000 2.477 160 K HA 0.486 4.806 4.320 0.001 0.000 0.255 160 K C -1.258 175.386 176.600 0.072 0.000 0.952 160 K CA -0.501 55.816 56.287 0.049 0.000 0.826 160 K CB 2.234 34.761 32.500 0.044 0.000 1.331 160 K HN 0.514 nan 8.250 nan 0.000 0.437 161 T N 3.267 117.855 114.554 0.057 0.000 2.758 161 T HA 0.437 4.788 4.350 0.001 0.000 0.285 161 T C -0.171 174.451 174.700 -0.130 0.000 0.981 161 T CA -0.667 61.448 62.100 0.025 0.000 0.965 161 T CB 0.193 69.123 68.868 0.103 0.000 0.927 161 T HN 0.288 nan 8.240 nan 0.000 0.448 162 L N 2.661 123.735 121.223 -0.248 0.000 2.461 162 L HA 0.227 4.567 4.340 0.001 0.000 0.272 162 L C 1.192 177.945 176.870 -0.195 0.000 1.197 162 L CA -0.373 54.300 54.840 -0.278 0.000 0.836 162 L CB 0.086 41.923 42.059 -0.369 0.000 1.105 162 L HN 0.539 nan 8.230 nan 0.000 0.477 163 T N 0.753 115.202 114.554 -0.175 0.000 2.919 163 T HA -0.025 4.326 4.350 0.001 0.000 0.302 163 T C 1.265 175.919 174.700 -0.077 0.000 1.031 163 T CA -0.120 61.912 62.100 -0.113 0.000 1.127 163 T CB 0.464 69.257 68.868 -0.124 0.000 0.952 163 T HN 0.577 nan 8.240 nan 0.000 0.540 164 H N 2.396 121.395 119.070 -0.118 0.000 2.390 164 H HA -0.150 4.407 4.556 0.000 0.000 0.298 164 H C 1.138 176.422 175.328 -0.075 0.000 1.106 164 H CA 1.827 57.814 56.048 -0.102 0.000 1.297 164 H CB 0.359 30.069 29.762 -0.086 0.000 1.375 164 H HN 0.587 nan 8.280 nan 0.000 0.509 165 D N -0.417 119.907 120.400 -0.127 0.000 2.117 165 D HA -0.107 4.533 4.640 0.001 0.000 0.197 165 D C 2.084 178.320 176.300 -0.107 0.000 0.987 165 D CA 1.445 55.364 54.000 -0.136 0.000 0.829 165 D CB -0.512 40.253 40.800 -0.058 0.000 0.961 165 D HN 0.377 nan 8.370 nan 0.000 0.460 166 T N 0.877 115.382 114.554 -0.082 0.000 2.746 166 T HA -0.098 4.252 4.350 0.001 0.000 0.267 166 T C 1.984 176.685 174.700 0.002 0.000 1.039 166 T CA 0.865 62.961 62.100 -0.007 0.000 1.142 166 T CB 0.017 68.834 68.868 -0.085 0.000 0.866 166 T HN 0.167 nan 8.240 nan 0.000 0.444 167 R N 0.416 120.855 120.500 -0.101 0.000 2.081 167 R HA -0.030 4.311 4.340 0.001 0.000 0.235 167 R C 2.487 178.712 176.300 -0.126 0.000 1.131 167 R CA 0.967 56.995 56.100 -0.121 0.000 0.960 167 R CB -0.760 29.428 30.300 -0.187 0.000 0.856 167 R HN 0.240 nan 8.270 nan 0.000 0.436 168 V N 1.189 120.972 119.914 -0.220 0.000 2.343 168 V HA -0.243 3.877 4.120 0.001 0.000 0.247 168 V C 2.481 178.531 176.094 -0.074 0.000 1.051 168 V CA 1.958 64.146 62.300 -0.186 0.000 1.036 168 V CB -0.676 30.992 31.823 -0.257 0.000 0.654 168 V HN 0.411 nan 8.190 nan 0.000 0.451 169 A N 0.532 123.337 122.820 -0.026 0.000 1.902 169 A HA -0.221 4.099 4.320 0.001 0.000 0.217 169 A C 1.918 179.539 177.584 0.061 0.000 1.181 169 A CA 2.240 54.296 52.037 0.033 0.000 0.623 169 A CB -0.644 18.417 19.000 0.101 0.000 0.818 169 A HN 0.609 nan 8.150 nan 0.000 0.443 170 N N 0.173 118.973 118.700 0.167 0.000 2.467 170 N HA -0.051 4.689 4.740 0.001 0.000 0.184 170 N C 1.655 177.344 175.510 0.297 0.000 1.106 170 N CA 1.056 54.319 53.050 0.356 0.000 0.892 170 N CB -0.228 38.610 38.487 0.585 0.000 0.969 170 N HN 0.611 nan 8.380 nan 0.000 0.454 171 S N 0.612 116.380 115.700 0.113 0.000 2.442 171 S HA -0.109 4.362 4.470 0.001 0.000 0.236 171 S C 1.793 176.438 174.600 0.075 0.000 1.007 171 S CA 0.487 58.763 58.200 0.127 0.000 0.965 171 S CB -0.148 63.060 63.200 0.012 0.000 0.773 171 S HN 0.222 nan 8.310 nan 0.000 0.504 172 R N 0.237 120.630 120.500 -0.178 0.000 2.103 172 R HA -0.072 4.269 4.340 0.001 0.000 0.242 172 R C 1.374 177.484 176.300 -0.317 0.000 1.142 172 R CA 1.928 57.805 56.100 -0.372 0.000 0.960 172 R CB -0.606 29.238 30.300 -0.760 0.000 0.858 172 R HN 0.568 nan 8.270 nan 0.000 0.439 173 F N -1.268 118.772 119.950 0.148 0.000 2.811 173 F HA 0.108 4.636 4.527 0.001 0.000 0.301 173 F C 0.479 176.096 175.800 -0.305 0.000 1.151 173 F CA 0.204 58.179 58.000 -0.042 0.000 1.412 173 F CB 0.125 39.104 39.000 -0.034 0.000 1.113 173 F HN -0.130 nan 8.300 nan 0.000 0.579 174 F N 0.229 120.279 119.950 0.168 0.000 2.761 174 F HA 0.272 4.800 4.527 0.000 0.000 0.367 174 F C 0.013 175.848 175.800 0.058 0.000 1.386 174 F CA -1.179 56.895 58.000 0.122 0.000 1.177 174 F CB -0.378 38.666 39.000 0.074 0.000 1.092 174 F HN -0.101 nan 8.300 nan 0.000 0.517 175 D N 0.672 121.156 120.400 0.140 0.000 2.737 175 D HA -0.296 4.344 4.640 0.001 0.000 0.233 175 D C 0.043 176.385 176.300 0.070 0.000 1.155 175 D CA 1.087 55.138 54.000 0.085 0.000 0.667 175 D CB -1.289 39.561 40.800 0.083 0.000 1.060 175 D HN 0.605 nan 8.370 nan 0.000 0.427 176 N N -0.614 118.122 118.700 0.060 0.000 2.693 176 N HA -0.241 4.499 4.740 0.001 0.000 0.249 176 N C -0.620 174.910 175.510 0.033 0.000 1.119 176 N CA 1.432 54.499 53.050 0.028 0.000 0.717 176 N CB -0.458 38.030 38.487 0.002 0.000 1.071 176 N HN 0.479 nan 8.380 nan 0.000 0.555 177 D N -0.458 119.979 120.400 0.061 0.000 2.454 177 D HA 0.340 4.980 4.640 0.001 0.000 0.225 177 D C 1.076 177.373 176.300 -0.006 0.000 1.081 177 D CA -0.579 53.440 54.000 0.031 0.000 0.864 177 D CB 0.826 41.653 40.800 0.044 0.000 1.040 177 D HN -0.066 nan 8.370 nan 0.000 0.517 178 V N 3.806 123.702 119.914 -0.029 0.000 2.453 178 V HA -0.264 3.856 4.120 0.001 0.000 0.252 178 V C 1.738 177.767 176.094 -0.108 0.000 1.068 178 V CA 1.480 63.736 62.300 -0.073 0.000 1.070 178 V CB -0.599 31.197 31.823 -0.045 0.000 0.664 178 V HN 0.605 nan 8.190 nan 0.000 0.461 179 N N -0.115 118.541 118.700 -0.074 0.000 2.443 179 N HA -0.139 4.601 4.740 0.001 0.000 0.184 179 N C 1.783 177.205 175.510 -0.146 0.000 1.037 179 N CA 0.782 53.777 53.050 -0.092 0.000 0.896 179 N CB -0.259 38.197 38.487 -0.052 0.000 0.959 179 N HN 0.534 nan 8.380 nan 0.000 0.442 180 Q N 0.222 119.922 119.800 -0.165 0.000 2.212 180 Q HA 0.098 4.439 4.340 0.001 0.000 0.199 180 Q C 0.176 175.796 176.000 -0.633 0.000 0.950 180 Q CA 0.216 55.880 55.803 -0.232 0.000 0.863 180 Q CB 0.231 28.963 28.738 -0.010 0.000 0.944 180 Q HN 0.152 nan 8.270 nan 0.000 0.465 181 V N 3.683 123.134 119.914 -0.772 0.000 2.572 181 V HA 0.060 4.180 4.120 0.001 0.000 0.291 181 V C -2.135 173.515 176.094 -0.740 0.000 1.039 181 V CA -1.052 60.603 62.300 -1.076 0.000 1.055 181 V CB 0.318 31.745 31.823 -0.658 0.000 0.969 181 V HN 0.102 nan 8.190 nan 0.000 0.482 182 P HA 0.168 nan 4.420 nan 0.000 0.267 182 P C 0.156 177.205 177.300 -0.419 0.000 1.205 182 P CA -0.187 62.590 63.100 -0.539 0.000 0.765 182 P CB 0.553 31.938 31.700 -0.525 0.000 0.828 183 K N 1.809 121.920 120.400 -0.483 0.000 2.283 183 K HA -0.034 4.287 4.320 0.001 0.000 0.202 183 K C 0.078 176.178 176.600 -0.833 0.000 1.048 183 K CA 1.243 57.109 56.287 -0.701 0.000 0.948 183 K CB -0.225 31.701 32.500 -0.956 0.000 0.742 183 K HN 0.489 nan 8.250 nan 0.000 0.458 184 Y N -1.002 119.215 120.300 -0.139 0.000 2.602 184 Y HA 0.710 5.261 4.550 0.001 0.000 0.342 184 Y C -0.426 175.402 175.900 -0.119 0.000 1.029 184 Y CA -1.804 56.218 58.100 -0.130 0.000 1.080 184 Y CB 2.026 40.434 38.460 -0.086 0.000 1.284 184 Y HN -0.197 nan 8.280 nan 0.000 0.485 185 A N 1.179 124.020 122.820 0.036 0.000 2.594 185 A HA 0.659 4.979 4.320 0.001 0.000 0.296 185 A C -1.997 175.630 177.584 0.072 0.000 1.061 185 A CA -0.764 51.271 52.037 -0.002 0.000 0.689 185 A CB 1.001 19.840 19.000 -0.268 0.000 1.280 185 A HN 0.691 nan 8.150 nan 0.000 0.406 186 L N 1.327 122.602 121.223 0.087 0.000 2.326 186 L HA 0.742 5.083 4.340 0.001 0.000 0.278 186 L C 0.514 177.459 176.870 0.126 0.000 1.092 186 L CA -0.219 54.661 54.840 0.067 0.000 0.810 186 L CB 1.669 43.730 42.059 0.004 0.000 1.153 186 L HN 0.831 nan 8.230 nan 0.000 0.439 187 T N 1.487 116.112 114.554 0.119 0.000 2.889 187 T HA 0.459 4.810 4.350 0.001 0.000 0.315 187 T C -0.752 174.020 174.700 0.120 0.000 1.291 187 T CA -0.558 61.631 62.100 0.149 0.000 1.028 187 T CB 1.611 70.614 68.868 0.225 0.000 1.235 187 T HN 0.348 nan 8.240 nan 0.000 0.491 188 V N 2.076 122.069 119.914 0.132 0.000 2.775 188 V HA 0.840 4.961 4.120 0.001 0.000 0.299 188 V C 1.034 177.168 176.094 0.066 0.000 1.062 188 V CA -0.064 62.320 62.300 0.141 0.000 1.063 188 V CB 0.399 32.331 31.823 0.182 0.000 0.994 188 V HN 1.039 nan 8.190 nan 0.000 0.483 189 G N 1.402 110.238 108.800 0.060 0.000 2.557 189 G HA2 0.428 4.388 3.960 0.001 0.000 0.292 189 G HA3 0.428 4.388 3.960 0.001 0.000 0.292 189 G C 0.710 175.612 174.900 0.003 0.000 1.237 189 G CA -0.200 44.922 45.100 0.038 0.000 0.978 189 G HN 0.844 nan 8.290 nan 0.000 0.498 190 V N 1.030 120.951 119.914 0.012 0.000 2.407 190 V HA -0.099 4.022 4.120 0.001 0.000 0.248 190 V C 3.005 179.105 176.094 0.009 0.000 1.055 190 V CA 2.353 64.653 62.300 0.001 0.000 1.049 190 V CB -1.026 30.815 31.823 0.030 0.000 0.662 190 V HN 0.822 nan 8.190 nan 0.000 0.455 191 G N 0.105 108.920 108.800 0.025 0.000 2.402 191 G HA2 -0.226 3.734 3.960 0.001 0.000 0.216 191 G HA3 -0.226 3.734 3.960 0.001 0.000 0.216 191 G C 1.674 176.593 174.900 0.031 0.000 1.162 191 G CA 1.484 46.603 45.100 0.032 0.000 0.777 191 G HN 0.483 nan 8.290 nan 0.000 0.539 192 T N 1.610 116.181 114.554 0.028 0.000 2.684 192 T HA -0.115 4.236 4.350 0.001 0.000 0.267 192 T C 2.413 177.134 174.700 0.035 0.000 1.036 192 T CA 1.175 63.299 62.100 0.040 0.000 1.148 192 T CB -0.285 68.623 68.868 0.067 0.000 0.863 192 T HN 0.152 nan 8.240 nan 0.000 0.436 193 L N 0.291 121.482 121.223 -0.054 0.000 2.017 193 L HA -0.018 4.323 4.340 0.001 0.000 0.208 193 L C 2.496 179.372 176.870 0.010 0.000 1.073 193 L CA 1.138 55.891 54.840 -0.145 0.000 0.745 193 L CB -0.566 41.327 42.059 -0.277 0.000 0.894 193 L HN 0.233 nan 8.230 nan 0.000 0.432 194 L N -0.586 120.678 121.223 0.068 0.000 2.353 194 L HA -0.197 4.143 4.340 0.001 0.000 0.220 194 L C 1.724 178.714 176.870 0.200 0.000 1.133 194 L CA 0.613 55.578 54.840 0.208 0.000 0.798 194 L CB -0.503 41.639 42.059 0.139 0.000 0.922 194 L HN 0.294 nan 8.230 nan 0.000 0.445 195 D N 0.448 120.919 120.400 0.119 0.000 2.317 195 D HA 0.044 4.684 4.640 0.001 0.000 0.211 195 D C 1.094 177.460 176.300 0.111 0.000 0.966 195 D CA 0.380 54.430 54.000 0.084 0.000 0.876 195 D CB 0.105 40.928 40.800 0.038 0.000 0.927 195 D HN 0.214 nan 8.370 nan 0.000 0.519 196 A N 0.890 123.817 122.820 0.177 0.000 2.498 196 A HA -0.019 4.301 4.320 0.001 0.000 0.239 196 A C 1.419 179.148 177.584 0.241 0.000 1.068 196 A CA -0.085 52.056 52.037 0.174 0.000 0.766 196 A CB 0.430 19.579 19.000 0.249 0.000 1.003 196 A HN 0.066 nan 8.150 nan 0.000 0.497 197 E N 0.586 120.865 120.200 0.132 0.000 2.110 197 E HA -0.130 4.220 4.350 0.001 0.000 0.193 197 E C 0.463 177.232 176.600 0.282 0.000 0.988 197 E CA 1.329 57.832 56.400 0.170 0.000 0.804 197 E CB 0.175 29.950 29.700 0.126 0.000 0.745 197 E HN 0.766 nan 8.360 nan 0.000 0.458 198 E N -0.607 119.732 120.200 0.231 0.000 2.321 198 E HA 0.320 4.670 4.350 0.001 0.000 0.278 198 E C -1.848 174.802 176.600 0.084 0.000 0.902 198 E CA -0.587 55.943 56.400 0.215 0.000 0.758 198 E CB 2.262 32.103 29.700 0.236 0.000 1.213 198 E HN -0.122 nan 8.360 nan 0.000 0.426 199 V N 4.831 124.702 119.914 -0.072 0.000 2.444 199 V HA 0.426 4.546 4.120 0.001 0.000 0.294 199 V C -0.271 175.809 176.094 -0.023 0.000 1.022 199 V CA -0.659 61.584 62.300 -0.095 0.000 0.850 199 V CB 1.545 33.164 31.823 -0.340 0.000 0.992 199 V HN 0.779 nan 8.190 nan 0.000 0.426 200 M N 6.600 126.227 119.600 0.045 0.000 2.125 200 M HA 0.595 5.076 4.480 0.001 0.000 0.321 200 M C -1.796 174.499 176.300 -0.008 0.000 0.983 200 M CA -0.464 54.856 55.300 0.035 0.000 0.934 200 M CB 0.979 33.654 32.600 0.125 0.000 1.542 200 M HN 0.418 nan 8.290 nan 0.000 0.424 201 I N 5.811 126.345 120.570 -0.061 0.000 2.354 201 I HA 0.360 4.531 4.170 0.001 0.000 0.292 201 I C -0.733 175.327 176.117 -0.095 0.000 0.989 201 I CA -0.804 60.446 61.300 -0.083 0.000 1.188 201 I CB 1.293 39.232 38.000 -0.101 0.000 1.342 201 I HN 0.612 nan 8.210 nan 0.000 0.457 202 L N 7.295 128.464 121.223 -0.090 0.000 2.289 202 L HA 0.465 4.805 4.340 0.001 0.000 0.285 202 L C 0.017 176.832 176.870 -0.092 0.000 1.049 202 L CA -0.532 54.254 54.840 -0.091 0.000 0.804 202 L CB 1.451 43.459 42.059 -0.085 0.000 1.195 202 L HN 0.204 nan 8.230 nan 0.000 0.428 203 V N 5.327 125.185 119.914 -0.093 0.000 2.407 203 V HA 0.557 4.677 4.120 0.001 0.000 0.291 203 V C -0.216 175.841 176.094 -0.062 0.000 1.018 203 V CA -0.593 61.661 62.300 -0.078 0.000 0.842 203 V CB 1.648 33.419 31.823 -0.087 0.000 0.996 203 V HN 0.481 nan 8.190 nan 0.000 0.426 204 L N 4.362 125.560 121.223 -0.041 0.000 2.409 204 L HA 0.954 5.294 4.340 0.001 0.000 0.272 204 L C 0.402 177.267 176.870 -0.009 0.000 0.980 204 L CA -0.392 54.432 54.840 -0.025 0.000 0.826 204 L CB 1.925 43.974 42.059 -0.017 0.000 1.268 204 L HN 0.954 nan 8.230 nan 0.000 0.407 205 G N 1.160 109.956 108.800 -0.007 0.000 2.629 205 G HA2 -0.160 3.800 3.960 0.001 0.000 0.686 205 G HA3 -0.160 3.800 3.960 0.001 0.000 0.686 205 G C 0.425 175.328 174.900 0.005 0.000 1.232 205 G CA -0.165 44.937 45.100 0.004 0.000 0.803 205 G HN 0.808 nan 8.290 nan 0.000 0.638 206 S N -0.497 115.209 115.700 0.009 0.000 2.423 206 S HA -0.108 4.362 4.470 0.001 0.000 0.231 206 S C 1.843 176.456 174.600 0.022 0.000 1.014 206 S CA 1.804 60.011 58.200 0.012 0.000 0.965 206 S CB -0.077 63.130 63.200 0.013 0.000 0.785 206 S HN 0.702 nan 8.310 nan 0.000 0.495 207 Q N 0.700 120.516 119.800 0.027 0.000 2.291 207 Q HA 0.053 4.393 4.340 0.001 0.000 0.206 207 Q C 1.036 177.067 176.000 0.053 0.000 0.976 207 Q CA 1.056 56.883 55.803 0.040 0.000 0.875 207 Q CB -0.145 28.616 28.738 0.039 0.000 0.927 207 Q HN 0.439 nan 8.270 nan 0.000 0.450 208 K N -0.620 119.803 120.400 0.037 0.000 2.372 208 K HA 0.216 4.536 4.320 0.001 0.000 0.200 208 K C 1.287 177.905 176.600 0.029 0.000 1.022 208 K CA 0.324 56.635 56.287 0.039 0.000 1.125 208 K CB 0.212 32.718 32.500 0.009 0.000 0.855 208 K HN 0.095 nan 8.250 nan 0.000 0.524 209 A N 0.501 123.335 122.820 0.023 0.000 1.933 209 A HA -0.112 4.208 4.320 0.001 0.000 0.218 209 A C 1.869 179.446 177.584 -0.012 0.000 1.175 209 A CA 1.265 53.303 52.037 0.001 0.000 0.628 209 A CB -0.457 18.544 19.000 0.003 0.000 0.814 209 A HN 0.251 nan 8.150 nan 0.000 0.444 210 L N -1.048 120.189 121.223 0.024 0.000 2.109 210 L HA -0.130 4.210 4.340 0.001 0.000 0.207 210 L C 3.072 179.856 176.870 -0.144 0.000 1.086 210 L CA 0.877 55.704 54.840 -0.022 0.000 0.760 210 L CB -0.487 41.645 42.059 0.121 0.000 0.910 210 L HN 0.444 nan 8.230 nan 0.000 0.437 211 A N -0.126 122.737 122.820 0.071 0.000 1.898 211 A HA -0.185 4.135 4.320 0.001 0.000 0.216 211 A C 2.269 179.822 177.584 -0.052 0.000 1.181 211 A CA 1.193 53.309 52.037 0.131 0.000 0.620 211 A CB -0.621 18.531 19.000 0.254 0.000 0.819 211 A HN 0.343 nan 8.150 nan 0.000 0.442 212 L N -0.362 120.828 121.223 -0.054 0.000 2.083 212 L HA -0.202 4.138 4.340 0.001 0.000 0.209 212 L C 2.678 179.480 176.870 -0.113 0.000 1.083 212 L CA 2.375 57.168 54.840 -0.078 0.000 0.752 212 L CB -0.611 41.407 42.059 -0.068 0.000 0.899 212 L HN 0.675 nan 8.230 nan 0.000 0.433 213 Q N -0.400 119.314 119.800 -0.143 0.000 2.119 213 Q HA -0.191 4.149 4.340 0.001 0.000 0.201 213 Q C 2.084 177.945 176.000 -0.232 0.000 0.972 213 Q CA 1.672 57.380 55.803 -0.158 0.000 0.847 213 Q CB 0.049 28.693 28.738 -0.156 0.000 0.903 213 Q HN 0.585 nan 8.270 nan 0.000 0.433 214 A N 0.959 123.541 122.820 -0.396 0.000 1.877 214 A HA -0.118 4.202 4.320 0.001 0.000 0.216 214 A C 2.301 179.729 177.584 -0.260 0.000 1.186 214 A CA 1.794 53.512 52.037 -0.531 0.000 0.620 214 A CB -0.944 17.388 19.000 -1.113 0.000 0.822 214 A HN 0.552 nan 8.150 nan 0.000 0.443 215 A N -0.758 121.964 122.820 -0.163 0.000 1.877 215 A HA 0.020 4.341 4.320 0.001 0.000 0.216 215 A C 2.234 179.785 177.584 -0.056 0.000 1.186 215 A CA 1.979 53.973 52.037 -0.072 0.000 0.620 215 A CB -0.822 18.146 19.000 -0.053 0.000 0.822 215 A HN 0.417 nan 8.150 nan 0.000 0.443 216 V N -0.487 119.391 119.914 -0.060 0.000 2.379 216 V HA -0.104 4.017 4.120 0.001 0.000 0.243 216 V C 2.078 178.170 176.094 -0.003 0.000 1.035 216 V CA 1.935 64.230 62.300 -0.008 0.000 1.035 216 V CB -0.606 31.228 31.823 0.018 0.000 0.673 216 V HN 0.620 nan 8.190 nan 0.000 0.457 217 E N -0.016 120.156 120.200 -0.046 0.000 2.460 217 E HA 0.217 4.567 4.350 0.001 0.000 0.200 217 E C 1.229 177.783 176.600 -0.077 0.000 1.011 217 E CA 0.309 56.678 56.400 -0.052 0.000 0.912 217 E CB 0.412 30.080 29.700 -0.054 0.000 0.953 217 E HN 0.588 nan 8.360 nan 0.000 0.494 218 G N 0.430 109.162 108.800 -0.114 0.000 2.563 218 G HA2 0.234 4.195 3.960 0.001 0.000 0.283 218 G HA3 0.234 4.195 3.960 0.001 0.000 0.283 218 G C -0.060 174.801 174.900 -0.066 0.000 1.309 218 G CA -0.590 44.436 45.100 -0.123 0.000 1.022 218 G HN 0.130 nan 8.290 nan 0.000 0.501 219 C N -1.218 118.055 119.300 -0.046 0.000 2.347 219 C HA 0.578 5.038 4.460 0.001 0.000 0.366 219 C C 0.891 175.888 174.990 0.012 0.000 1.241 219 C CA -0.645 58.366 59.018 -0.012 0.000 2.360 219 C CB 0.910 28.648 27.740 -0.004 0.000 2.290 219 C HN 0.681 nan 8.230 nan 0.000 0.587 220 V N 2.561 122.488 119.914 0.022 0.000 2.555 220 V HA 0.601 4.722 4.120 0.001 0.000 0.286 220 V C -0.425 175.703 176.094 0.057 0.000 1.044 220 V CA 0.100 62.426 62.300 0.044 0.000 1.026 220 V CB 0.427 32.272 31.823 0.037 0.000 0.981 220 V HN 1.155 nan 8.190 nan 0.000 0.480 221 N N 1.568 120.331 118.700 0.104 0.000 2.710 221 N HA 0.357 5.097 4.740 0.001 0.000 0.257 221 N C -0.021 175.621 175.510 0.220 0.000 1.327 221 N CA -0.310 52.816 53.050 0.126 0.000 0.861 221 N CB 0.989 39.583 38.487 0.179 0.000 1.532 221 N HN 0.832 nan 8.380 nan 0.000 0.499 222 H N -0.500 118.625 119.070 0.092 0.000 2.539 222 H HA 0.247 4.804 4.556 0.000 0.000 0.267 222 H C 0.399 175.765 175.328 0.062 0.000 0.982 222 H CA -0.401 55.691 56.048 0.074 0.000 1.146 222 H CB 0.167 29.958 29.762 0.048 0.000 1.382 222 H HN 0.287 nan 8.280 nan 0.000 0.577 223 M N 0.217 119.997 119.600 0.300 0.000 2.288 223 M HA -0.018 4.463 4.480 0.001 0.000 0.266 223 M C -0.322 175.905 176.300 -0.121 0.000 1.072 223 M CA 0.731 56.051 55.300 0.033 0.000 1.132 223 M CB -0.467 32.178 32.600 0.076 0.000 1.386 223 M HN 0.420 nan 8.290 nan 0.000 0.432 224 W N 1.070 122.418 121.300 0.080 0.000 2.416 224 W HA 0.268 4.928 4.660 0.000 0.000 0.294 224 W C 1.365 177.917 176.519 0.055 0.000 0.966 224 W CA -0.399 56.980 57.345 0.057 0.000 1.686 224 W CB -0.115 29.370 29.460 0.041 0.000 1.612 224 W HN 0.200 nan 8.180 nan 0.000 0.420 225 T N -1.947 112.728 114.554 0.202 0.000 2.897 225 T HA -0.281 4.069 4.350 0.001 0.000 0.271 225 T C 1.694 176.464 174.700 0.117 0.000 1.084 225 T CA 1.115 63.302 62.100 0.145 0.000 1.123 225 T CB -0.032 68.896 68.868 0.100 0.000 0.865 225 T HN 0.262 nan 8.240 nan 0.000 0.496 226 I N 2.953 123.604 120.570 0.134 0.000 2.700 226 I HA -0.103 4.067 4.170 0.001 0.000 0.261 226 I C 2.362 178.519 176.117 0.066 0.000 1.219 226 I CA 0.957 62.301 61.300 0.073 0.000 1.463 226 I CB -0.549 37.497 38.000 0.077 0.000 1.092 226 I HN 0.477 nan 8.210 nan 0.000 0.452 227 S N -0.414 115.351 115.700 0.108 0.000 2.474 227 S HA -0.202 4.268 4.470 0.001 0.000 0.235 227 S C 2.327 176.964 174.600 0.061 0.000 0.997 227 S CA 0.687 58.931 58.200 0.072 0.000 0.949 227 S CB -1.937 61.317 63.200 0.090 0.000 0.766 227 S HN 0.714 nan 8.310 nan 0.000 0.517 228 C N 0.917 120.257 119.300 0.067 0.000 2.422 228 C HA 0.181 4.641 4.460 0.001 0.000 0.286 228 C C 2.284 177.312 174.990 0.063 0.000 1.412 228 C CA -0.084 58.971 59.018 0.062 0.000 1.786 228 C CB -1.976 25.798 27.740 0.056 0.000 1.835 228 C HN 0.599 nan 8.230 nan 0.000 0.533 229 L N 0.623 121.873 121.223 0.045 0.000 2.456 229 L HA -0.132 4.209 4.340 0.001 0.000 0.224 229 L C 2.895 179.815 176.870 0.084 0.000 1.148 229 L CA 1.248 56.121 54.840 0.055 0.000 0.825 229 L CB -0.713 41.346 42.059 0.000 0.000 0.937 229 L HN 0.510 nan 8.230 nan 0.000 0.450 230 Q N -0.106 119.731 119.800 0.062 0.000 2.364 230 Q HA -0.085 4.256 4.340 0.001 0.000 0.207 230 Q C 1.830 177.867 176.000 0.062 0.000 0.970 230 Q CA 0.875 56.712 55.803 0.057 0.000 0.888 230 Q CB 0.112 28.873 28.738 0.038 0.000 0.951 230 Q HN 0.580 nan 8.270 nan 0.000 0.469 231 L N -0.564 120.702 121.223 0.072 0.000 2.607 231 L HA 0.135 4.475 4.340 0.001 0.000 0.228 231 L C 0.819 177.725 176.870 0.060 0.000 1.123 231 L CA -0.218 54.655 54.840 0.055 0.000 0.890 231 L CB 0.107 42.194 42.059 0.047 0.000 1.103 231 L HN 0.221 nan 8.230 nan 0.000 0.468 232 H N 2.508 121.592 119.070 0.024 0.000 2.502 232 H HA 0.179 4.735 4.556 0.000 0.000 0.327 232 H C -1.520 173.831 175.328 0.037 0.000 1.099 232 H CA -1.430 54.635 56.048 0.029 0.000 1.323 232 H CB 2.125 31.903 29.762 0.026 0.000 1.450 232 H HN -0.076 nan 8.280 nan 0.000 0.502 233 P HA 0.004 nan 4.420 nan 0.000 0.225 233 P C -0.083 177.274 177.300 0.094 0.000 1.156 233 P CA 0.783 63.839 63.100 -0.074 0.000 0.787 233 P CB 0.853 32.469 31.700 -0.138 0.000 0.802 234 K N 0.225 120.814 120.400 0.316 0.000 2.752 234 K HA 0.565 4.886 4.320 0.001 0.000 0.199 234 K C -1.356 175.451 176.600 0.346 0.000 1.069 234 K CA -0.383 56.106 56.287 0.336 0.000 1.033 234 K CB 0.997 33.669 32.500 0.287 0.000 1.229 234 K HN -0.084 nan 8.250 nan 0.000 0.572 235 A N 3.705 126.653 122.820 0.213 0.000 2.342 235 A HA 0.761 5.082 4.320 0.001 0.000 0.323 235 A C -0.800 176.789 177.584 0.008 0.000 1.125 235 A CA -0.721 51.344 52.037 0.048 0.000 0.785 235 A CB 0.693 19.705 19.000 0.020 0.000 1.221 235 A HN 0.580 nan 8.150 nan 0.000 0.463 236 I N 2.449 122.995 120.570 -0.040 0.000 2.545 236 I HA 0.392 4.563 4.170 0.001 0.000 0.292 236 I C -0.625 175.399 176.117 -0.155 0.000 1.040 236 I CA -0.378 60.859 61.300 -0.106 0.000 1.068 236 I CB 2.145 40.085 38.000 -0.100 0.000 1.251 236 I HN 0.529 nan 8.210 nan 0.000 0.424 237 M N 6.208 125.666 119.600 -0.237 0.000 2.181 237 M HA 0.455 4.935 4.480 0.001 0.000 0.323 237 M C -0.995 175.113 176.300 -0.320 0.000 1.004 237 M CA -0.772 54.384 55.300 -0.241 0.000 0.941 237 M CB 2.025 34.477 32.600 -0.246 0.000 1.579 237 M HN 0.189 nan 8.290 nan 0.000 0.427 238 V N 3.120 122.868 119.914 -0.277 0.000 2.370 238 V HA 0.498 4.618 4.120 0.001 0.000 0.283 238 V C -0.208 175.749 176.094 -0.228 0.000 1.023 238 V CA -0.560 61.539 62.300 -0.335 0.000 0.857 238 V CB 1.233 32.896 31.823 -0.267 0.000 0.985 238 V HN 0.991 nan 8.190 nan 0.000 0.443 239 C N 3.634 122.794 119.300 -0.233 0.000 2.707 239 C HA 0.749 5.209 4.460 0.001 0.000 0.313 239 C C -0.104 174.812 174.990 -0.122 0.000 1.209 239 C CA -0.876 58.048 59.018 -0.157 0.000 1.635 239 C CB 1.710 29.358 27.740 -0.154 0.000 2.206 239 C HN 0.947 nan 8.230 nan 0.000 0.485 240 D N 0.235 120.586 120.400 -0.081 0.000 2.529 240 D HA 0.181 4.821 4.640 0.001 0.000 0.273 240 D C 0.752 177.022 176.300 -0.050 0.000 1.197 240 D CA -0.582 53.384 54.000 -0.057 0.000 1.070 240 D CB 0.380 41.159 40.800 -0.035 0.000 1.134 240 D HN 0.742 nan 8.370 nan 0.000 0.590 241 E N -0.430 119.749 120.200 -0.034 0.000 2.031 241 E HA -0.121 4.229 4.350 0.001 0.000 0.193 241 E C -0.759 175.828 176.600 -0.021 0.000 0.994 241 E CA 0.978 57.362 56.400 -0.026 0.000 0.800 241 E CB -0.813 28.877 29.700 -0.017 0.000 0.752 241 E HN 0.395 nan 8.360 nan 0.000 0.447 242 P HA -0.115 nan 4.420 nan 0.000 0.225 242 P C 1.273 178.565 177.300 -0.013 0.000 1.148 242 P CA 1.379 64.472 63.100 -0.010 0.000 0.779 242 P CB -0.019 31.678 31.700 -0.004 0.000 0.780 243 S N -0.532 115.154 115.700 -0.023 0.000 2.481 243 S HA -0.060 4.410 4.470 0.001 0.000 0.231 243 S C 1.666 176.246 174.600 -0.033 0.000 0.996 243 S CA 1.338 59.521 58.200 -0.028 0.000 0.942 243 S CB -1.682 61.494 63.200 -0.040 0.000 0.768 243 S HN 0.305 nan 8.310 nan 0.000 0.520 244 T N -1.274 113.261 114.554 -0.032 0.000 3.122 244 T HA 0.328 4.678 4.350 0.001 0.000 0.250 244 T C 1.464 176.156 174.700 -0.014 0.000 1.067 244 T CA -0.284 61.800 62.100 -0.027 0.000 0.966 244 T CB -0.277 68.576 68.868 -0.024 0.000 1.002 244 T HN 0.126 nan 8.240 nan 0.000 0.542 245 M N 1.378 120.971 119.600 -0.013 0.000 2.446 245 M HA 0.085 4.565 4.480 0.001 0.000 0.263 245 M C 1.460 177.754 176.300 -0.009 0.000 1.066 245 M CA 1.051 56.346 55.300 -0.008 0.000 1.087 245 M CB -0.686 31.912 32.600 -0.005 0.000 1.406 245 M HN 0.312 nan 8.290 nan 0.000 0.459 246 E N -0.005 120.185 120.200 -0.016 0.000 2.481 246 E HA 0.266 4.616 4.350 0.001 0.000 0.198 246 E C 0.695 177.280 176.600 -0.026 0.000 1.027 246 E CA -0.019 56.367 56.400 -0.023 0.000 0.900 246 E CB 0.533 30.212 29.700 -0.035 0.000 0.993 246 E HN 0.440 nan 8.360 nan 0.000 0.482 247 L N 0.961 122.175 121.223 -0.015 0.000 2.475 247 L HA 0.181 4.521 4.340 0.001 0.000 0.253 247 L C 0.929 177.800 176.870 0.001 0.000 1.198 247 L CA -0.167 54.672 54.840 -0.003 0.000 0.814 247 L CB 0.501 42.575 42.059 0.024 0.000 1.134 247 L HN -0.266 nan 8.230 nan 0.000 0.478 248 K N -0.101 120.302 120.400 0.005 0.000 2.154 248 K HA 0.150 4.470 4.320 0.001 0.000 0.264 248 K C 0.890 177.495 176.600 0.009 0.000 1.008 248 K CA -0.555 55.731 56.287 -0.002 0.000 0.937 248 K CB 1.725 34.217 32.500 -0.014 0.000 1.002 248 K HN 0.297 nan 8.250 nan 0.000 0.469 249 V N 3.021 122.937 119.914 0.003 0.000 2.287 249 V HA -0.334 3.787 4.120 0.001 0.000 0.248 249 V C 2.305 178.405 176.094 0.010 0.000 1.053 249 V CA 2.178 64.482 62.300 0.008 0.000 1.027 249 V CB -0.649 31.175 31.823 0.001 0.000 0.646 249 V HN 0.847 nan 8.190 nan 0.000 0.447 250 K N -0.134 120.264 120.400 -0.004 0.000 2.103 250 K HA -0.195 4.126 4.320 0.001 0.000 0.207 250 K C 1.963 178.555 176.600 -0.014 0.000 1.048 250 K CA 2.098 58.377 56.287 -0.014 0.000 0.930 250 K CB -0.917 31.559 32.500 -0.039 0.000 0.716 250 K HN 0.427 nan 8.250 nan 0.000 0.444 251 T N 1.793 116.341 114.554 -0.008 0.000 2.652 251 T HA -0.133 4.217 4.350 0.001 0.000 0.267 251 T C 1.733 176.503 174.700 0.116 0.000 1.039 251 T CA 1.438 63.546 62.100 0.013 0.000 1.153 251 T CB -0.269 68.641 68.868 0.070 0.000 0.863 251 T HN 0.152 nan 8.240 nan 0.000 0.428 252 L N 1.025 122.325 121.223 0.129 0.000 2.141 252 L HA 0.079 4.419 4.340 0.001 0.000 0.209 252 L C 2.512 179.450 176.870 0.114 0.000 1.094 252 L CA 1.469 56.404 54.840 0.158 0.000 0.763 252 L CB -0.512 41.598 42.059 0.085 0.000 0.908 252 L HN -0.004 nan 8.230 nan 0.000 0.437 253 R N -1.213 119.327 120.500 0.066 0.000 2.070 253 R HA -0.257 4.083 4.340 0.001 0.000 0.233 253 R C 2.275 178.598 176.300 0.039 0.000 1.137 253 R CA 2.122 58.248 56.100 0.042 0.000 0.945 253 R CB -1.082 29.236 30.300 0.030 0.000 0.845 253 R HN 0.456 nan 8.270 nan 0.000 0.430 254 Y N 0.650 120.872 120.300 -0.130 0.000 2.053 254 Y HA -0.291 4.259 4.550 0.000 0.000 0.277 254 Y C 2.138 177.927 175.900 -0.185 0.000 1.159 254 Y CA 2.162 60.124 58.100 -0.229 0.000 1.125 254 Y CB -0.835 37.361 38.460 -0.439 0.000 0.969 254 Y HN -0.016 nan 8.280 nan 0.000 0.492 255 F N 0.534 120.478 119.950 -0.010 0.000 2.171 255 F HA -0.235 4.292 4.527 0.000 0.000 0.300 255 F C 2.454 178.167 175.800 -0.145 0.000 1.090 255 F CA 1.580 59.508 58.000 -0.120 0.000 1.293 255 F CB -1.076 37.906 39.000 -0.030 0.000 1.013 255 F HN 0.173 nan 8.300 nan 0.000 0.486 256 N N 0.740 119.485 118.700 0.075 0.000 2.069 256 N HA -0.204 4.536 4.740 0.001 0.000 0.191 256 N C 1.855 177.345 175.510 -0.032 0.000 1.031 256 N CA 1.798 54.855 53.050 0.013 0.000 0.852 256 N CB -0.323 38.172 38.487 0.013 0.000 1.018 256 N HN 0.552 nan 8.380 nan 0.000 0.423 257 E N 0.663 120.820 120.200 -0.072 0.000 2.208 257 E HA -0.065 4.285 4.350 0.001 0.000 0.193 257 E C 2.144 178.672 176.600 -0.120 0.000 0.988 257 E CA 0.460 56.807 56.400 -0.088 0.000 0.828 257 E CB -0.367 29.280 29.700 -0.089 0.000 0.763 257 E HN 0.289 nan 8.360 nan 0.000 0.478 258 L N 0.888 121.993 121.223 -0.195 0.000 2.027 258 L HA -0.106 4.234 4.340 0.001 0.000 0.206 258 L C 2.100 178.931 176.870 -0.064 0.000 1.074 258 L CA 1.236 55.970 54.840 -0.177 0.000 0.745 258 L CB -0.305 41.608 42.059 -0.244 0.000 0.898 258 L HN 0.176 nan 8.230 nan 0.000 0.433 259 E N -0.069 120.107 120.200 -0.040 0.000 2.489 259 E HA 0.060 4.411 4.350 0.001 0.000 0.193 259 E C 1.947 178.547 176.600 0.000 0.000 1.057 259 E CA 0.597 56.988 56.400 -0.015 0.000 0.866 259 E CB 0.145 29.811 29.700 -0.056 0.000 0.916 259 E HN 0.324 nan 8.360 nan 0.000 0.500 260 A N 2.315 125.129 122.820 -0.011 0.000 1.873 260 A HA -0.295 4.026 4.320 0.001 0.000 0.219 260 A C 2.010 179.606 177.584 0.020 0.000 1.269 260 A CA 1.860 53.897 52.037 -0.000 0.000 0.671 260 A CB -0.430 18.564 19.000 -0.009 0.000 0.842 260 A HN 0.135 nan 8.150 nan 0.000 0.460 261 E N -0.434 119.780 120.200 0.024 0.000 2.110 261 E HA -0.188 4.162 4.350 0.001 0.000 0.193 261 E C 1.714 178.353 176.600 0.065 0.000 0.988 261 E CA 1.450 57.872 56.400 0.036 0.000 0.804 261 E CB -0.629 29.089 29.700 0.030 0.000 0.745 261 E HN 0.756 nan 8.360 nan 0.000 0.458 262 N N 0.626 119.377 118.700 0.086 0.000 2.520 262 N HA -0.076 4.665 4.740 0.001 0.000 0.185 262 N C 1.763 177.415 175.510 0.238 0.000 1.068 262 N CA 0.738 53.886 53.050 0.163 0.000 0.911 262 N CB 0.066 38.665 38.487 0.187 0.000 0.961 262 N HN 0.322 nan 8.380 nan 0.000 0.446 263 I N -4.441 116.217 120.570 0.146 0.000 4.227 263 I HA 0.216 4.387 4.170 0.001 0.000 0.334 263 I C 0.863 177.044 176.117 0.106 0.000 1.341 263 I CA -0.103 61.290 61.300 0.154 0.000 1.123 263 I CB 0.224 38.253 38.000 0.049 0.000 1.097 263 I HN -0.157 nan 8.210 nan 0.000 0.399 264 K N 2.147 122.592 120.400 0.075 0.000 2.442 264 K HA 0.048 4.368 4.320 0.001 0.000 0.198 264 K C 2.029 178.660 176.600 0.051 0.000 1.042 264 K CA 1.081 57.399 56.287 0.051 0.000 0.958 264 K CB -0.217 32.305 32.500 0.036 0.000 0.766 264 K HN 0.584 nan 8.250 nan 0.000 0.474 265 G N 1.498 110.338 108.800 0.067 0.000 2.485 265 G HA2 -0.160 3.801 3.960 0.001 0.000 0.221 265 G HA3 -0.160 3.801 3.960 0.001 0.000 0.221 265 G C 0.472 175.398 174.900 0.043 0.000 1.115 265 G CA 0.501 45.630 45.100 0.048 0.000 0.751 265 G HN 0.265 nan 8.290 nan 0.000 0.567 266 L N 0.000 121.258 121.223 0.058 0.000 2.949 266 L HA 0.000 4.340 4.340 0.001 0.000 0.249 266 L CA 0.000 54.869 54.840 0.048 0.000 0.813 266 L CB 0.000 42.077 42.059 0.031 0.000 0.961 266 L HN 0.000 nan 8.230 nan 0.000 0.502