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 3gkf_1_C DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XXRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE K 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 10 G C 0.000 174.913 174.900 0.021 0.000 0.946 10 G CA 0.000 45.117 45.100 0.028 0.000 0.502 11 K N 0.630 121.060 120.400 0.050 0.000 2.207 11 K HA 0.513 4.832 4.320 -0.001 0.000 0.255 11 K C -1.633 174.985 176.600 0.030 0.000 0.941 11 K CA -0.786 55.504 56.287 0.004 0.000 0.825 11 K CB 1.997 34.529 32.500 0.055 0.000 1.119 11 K HN 0.057 nan 8.250 nan 0.000 0.430 12 D N 2.438 122.777 120.400 -0.102 0.000 2.440 12 D HA 0.206 4.846 4.640 -0.001 0.000 0.239 12 D C -0.448 175.776 176.300 -0.127 0.000 1.084 12 D CA -0.440 53.546 54.000 -0.023 0.000 0.843 12 D CB 0.502 41.291 40.800 -0.018 0.000 1.097 12 D HN 0.360 nan 8.370 nan 0.000 0.531 13 F N 2.025 121.976 119.950 0.002 0.000 2.765 13 F HA 0.195 4.722 4.527 -0.000 0.000 0.302 13 F C 1.388 177.190 175.800 0.003 0.000 1.111 13 F CA -0.465 57.536 58.000 0.002 0.000 1.359 13 F CB 0.056 39.057 39.000 0.001 0.000 1.097 13 F HN 0.325 nan 8.300 nan 0.000 0.577 14 R N 1.362 121.951 120.500 0.148 0.000 3.188 14 R HA -0.223 4.117 4.340 -0.001 0.000 0.247 14 R C 0.657 177.014 176.300 0.095 0.000 0.918 14 R CA 0.823 56.977 56.100 0.090 0.000 0.629 14 R CB -2.143 28.188 30.300 0.051 0.000 1.087 14 R HN 0.424 nan 8.270 nan 0.000 0.462 15 T N -2.083 112.531 114.554 0.101 0.000 2.881 15 T HA -0.184 4.166 4.350 -0.001 0.000 0.270 15 T C 1.285 176.011 174.700 0.043 0.000 1.068 15 T CA 1.050 63.190 62.100 0.067 0.000 1.131 15 T CB -0.268 68.626 68.868 0.042 0.000 0.871 15 T HN 0.642 nan 8.240 nan 0.000 0.479 16 D N 0.727 121.151 120.400 0.040 0.000 2.348 16 D HA -0.081 4.559 4.640 -0.001 0.000 0.216 16 D C 0.927 177.243 176.300 0.027 0.000 0.970 16 D CA 0.454 54.471 54.000 0.028 0.000 0.889 16 D CB -0.165 40.650 40.800 0.025 0.000 0.912 16 D HN 0.429 nan 8.370 nan 0.000 0.524 17 Q N 1.151 120.971 119.800 0.033 0.000 2.339 17 Q HA 0.332 4.671 4.340 -0.001 0.000 0.268 17 Q C -2.643 173.377 176.000 0.033 0.000 1.027 17 Q CA -1.880 53.941 55.803 0.029 0.000 0.759 17 Q CB 2.509 31.264 28.738 0.028 0.000 1.244 17 Q HN 0.041 nan 8.270 nan 0.000 0.464 18 P HA 0.070 nan 4.420 nan 0.000 0.290 18 P C -1.087 176.231 177.300 0.029 0.000 1.276 18 P CA -0.491 62.626 63.100 0.029 0.000 0.808 18 P CB 1.069 32.782 31.700 0.022 0.000 0.966 19 Q N 2.595 122.415 119.800 0.032 0.000 2.286 19 Q HA 0.045 4.385 4.340 -0.001 0.000 0.290 19 Q C -0.742 175.276 176.000 0.029 0.000 1.049 19 Q CA 0.579 56.401 55.803 0.032 0.000 0.923 19 Q CB 0.382 29.141 28.738 0.035 0.000 1.183 19 Q HN 0.322 nan 8.270 nan 0.000 0.383 20 K N 3.269 123.687 120.400 0.029 0.000 2.422 20 K HA 0.348 4.668 4.320 -0.001 0.000 0.251 20 K C -1.263 175.357 176.600 0.034 0.000 0.933 20 K CA -0.857 55.447 56.287 0.028 0.000 0.798 20 K CB 1.251 33.766 32.500 0.025 0.000 1.238 20 K HN 0.607 nan 8.250 nan 0.000 0.428 21 N N 2.637 121.357 118.700 0.034 0.000 2.458 21 N HA 0.194 4.934 4.740 -0.001 0.000 0.270 21 N C -0.710 174.828 175.510 0.047 0.000 1.102 21 N CA -0.192 52.884 53.050 0.043 0.000 0.967 21 N CB 0.431 38.942 38.487 0.040 0.000 1.078 21 N HN 0.403 nan 8.380 nan 0.000 0.471 22 I N 4.134 124.739 120.570 0.059 0.000 2.452 22 I HA 0.128 4.298 4.170 -0.001 0.000 0.287 22 I C -1.511 174.653 176.117 0.078 0.000 1.079 22 I CA -1.229 60.108 61.300 0.062 0.000 1.387 22 I CB 0.033 38.075 38.000 0.071 0.000 1.404 22 I HN 0.377 nan 8.210 nan 0.000 0.522 23 P HA 0.072 nan 4.420 nan 0.000 0.269 23 P C -0.942 176.427 177.300 0.116 0.000 1.209 23 P CA -0.183 62.959 63.100 0.071 0.000 0.776 23 P CB 0.321 32.038 31.700 0.027 0.000 0.876 24 F N 1.985 121.910 119.950 -0.042 0.000 2.361 24 F HA 0.235 4.762 4.527 -0.001 0.000 0.364 24 F C 1.305 177.063 175.800 -0.069 0.000 1.117 24 F CA -0.272 57.690 58.000 -0.063 0.000 1.071 24 F CB 0.817 39.770 39.000 -0.079 0.000 1.188 24 F HN 0.297 nan 8.300 nan 0.000 0.464 25 T N 2.770 117.072 114.554 -0.421 0.000 3.065 25 T HA 0.090 4.440 4.350 -0.001 0.000 0.252 25 T C 0.726 175.209 174.700 -0.361 0.000 1.099 25 T CA -0.182 61.742 62.100 -0.294 0.000 1.063 25 T CB -0.220 68.513 68.868 -0.225 0.000 0.948 25 T HN 0.355 nan 8.240 nan 0.000 0.506 26 L N 2.858 123.703 121.223 -0.630 0.000 2.615 26 L HA 0.139 4.478 4.340 -0.001 0.000 0.284 26 L C 0.578 177.290 176.870 -0.264 0.000 1.237 26 L CA 0.014 54.570 54.840 -0.473 0.000 0.905 26 L CB -0.081 41.658 42.059 -0.533 0.000 1.149 26 L HN 0.229 nan 8.230 nan 0.000 0.499 27 K N 4.742 124.984 120.400 -0.263 0.000 2.430 27 K HA 0.243 4.563 4.320 -0.001 0.000 0.280 27 K C 1.010 177.526 176.600 -0.141 0.000 1.063 27 K CA 0.828 57.004 56.287 -0.185 0.000 1.071 27 K CB -0.307 32.078 32.500 -0.192 0.000 0.899 27 K HN 0.971 nan 8.250 nan 0.000 0.473 28 G N 3.167 111.916 108.800 -0.085 0.000 2.148 28 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.254 28 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.254 28 G C 0.326 175.208 174.900 -0.029 0.000 0.981 28 G CA 0.194 45.260 45.100 -0.058 0.000 0.670 28 G HN 0.679 nan 8.290 nan 0.000 0.528 29 C N 0.823 120.129 119.300 0.010 0.000 2.742 29 C HA 0.603 5.063 4.460 -0.001 0.000 0.283 29 C C 2.264 177.351 174.990 0.161 0.000 1.451 29 C CA 0.086 59.153 59.018 0.082 0.000 1.785 29 C CB -0.391 27.443 27.740 0.157 0.000 2.664 29 C HN 0.737 nan 8.230 nan 0.000 0.544 30 G N 0.442 109.306 108.800 0.106 0.000 2.712 30 G HA2 0.277 4.236 3.960 -0.001 0.000 0.212 30 G HA3 0.277 4.236 3.960 -0.001 0.000 0.212 30 G C 0.978 175.892 174.900 0.023 0.000 1.142 30 G CA 0.914 46.082 45.100 0.112 0.000 0.789 30 G HN 0.623 nan 8.290 nan 0.000 0.535 31 A N 0.368 123.183 122.820 -0.008 0.000 2.855 31 A HA 0.696 5.016 4.320 -0.001 0.000 0.301 31 A C 0.005 177.560 177.584 -0.049 0.000 1.076 31 A CA -0.401 51.621 52.037 -0.026 0.000 1.004 31 A CB -0.021 18.970 19.000 -0.016 0.000 1.152 31 A HN 0.198 nan 8.150 nan 0.000 0.531 32 L N -0.458 120.709 121.223 -0.094 0.000 2.330 32 L HA 0.445 4.785 4.340 -0.001 0.000 0.271 32 L C -0.010 176.785 176.870 -0.125 0.000 1.013 32 L CA -1.067 53.708 54.840 -0.108 0.000 0.816 32 L CB 1.590 43.569 42.059 -0.134 0.000 1.287 32 L HN 0.352 nan 8.230 nan 0.000 0.435 33 D N -0.049 120.309 120.400 -0.071 0.000 2.363 33 D HA -0.087 4.553 4.640 -0.001 0.000 0.240 33 D C 0.631 176.916 176.300 -0.025 0.000 1.236 33 D CA 0.224 54.214 54.000 -0.017 0.000 0.927 33 D CB 0.880 41.691 40.800 0.019 0.000 1.150 33 D HN 0.440 nan 8.370 nan 0.000 0.458 34 W N 1.803 123.030 121.300 -0.121 0.000 2.335 34 W HA -0.091 4.568 4.660 -0.001 0.000 0.311 34 W C 2.113 178.560 176.519 -0.121 0.000 1.213 34 W CA 1.897 59.161 57.345 -0.135 0.000 1.274 34 W CB -0.515 28.891 29.460 -0.089 0.000 1.148 34 W HN 0.549 nan 8.180 nan 0.000 0.498 35 G N 0.297 109.318 108.800 0.369 0.000 2.418 35 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.217 35 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.217 35 G C 1.455 176.347 174.900 -0.014 0.000 1.158 35 G CA 1.183 46.441 45.100 0.262 0.000 0.771 35 G HN 0.391 nan 8.290 nan 0.000 0.545 36 M N -0.012 119.558 119.600 -0.050 0.000 2.132 36 M HA -0.042 4.438 4.480 -0.001 0.000 0.263 36 M C 2.679 178.873 176.300 -0.177 0.000 1.065 36 M CA 1.480 56.728 55.300 -0.087 0.000 1.122 36 M CB -0.104 32.455 32.600 -0.069 0.000 1.365 36 M HN 0.244 nan 8.290 nan 0.000 0.411 37 Q N -1.004 118.587 119.800 -0.349 0.000 2.170 37 Q HA -0.166 4.174 4.340 -0.001 0.000 0.203 37 Q C 2.171 177.904 176.000 -0.446 0.000 0.976 37 Q CA 1.692 57.156 55.803 -0.565 0.000 0.858 37 Q CB -0.174 27.882 28.738 -1.137 0.000 0.907 37 Q HN 0.579 nan 8.270 nan 0.000 0.433 38 S N 0.387 115.755 115.700 -0.554 0.000 2.368 38 S HA -0.113 4.357 4.470 -0.001 0.000 0.224 38 S C 1.836 176.332 174.600 -0.173 0.000 1.029 38 S CA 0.889 58.787 58.200 -0.505 0.000 0.988 38 S CB 0.088 62.888 63.200 -0.667 0.000 0.838 38 S HN 0.265 nan 8.310 nan 0.000 0.462 39 R N 0.380 120.819 120.500 -0.102 0.000 2.073 39 R HA 0.053 4.393 4.340 -0.001 0.000 0.234 39 R C 2.376 178.688 176.300 0.020 0.000 1.134 39 R CA 1.587 57.672 56.100 -0.025 0.000 0.952 39 R CB -0.548 29.745 30.300 -0.011 0.000 0.850 39 R HN 0.394 nan 8.270 nan 0.000 0.433 40 L N 0.164 121.417 121.223 0.050 0.000 2.079 40 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 40 L C 2.265 179.273 176.870 0.230 0.000 1.081 40 L CA 1.158 56.106 54.840 0.180 0.000 0.752 40 L CB -0.331 41.842 42.059 0.190 0.000 0.896 40 L HN 0.179 nan 8.230 nan 0.000 0.433 41 S N -0.883 114.910 115.700 0.155 0.000 2.447 41 S HA -0.076 4.394 4.470 -0.001 0.000 0.233 41 S C 2.004 176.651 174.600 0.079 0.000 1.006 41 S CA 0.733 59.018 58.200 0.141 0.000 0.957 41 S CB -0.101 63.162 63.200 0.105 0.000 0.773 41 S HN 0.349 nan 8.310 nan 0.000 0.507 42 R N 0.571 121.098 120.500 0.045 0.000 2.075 42 R HA 0.066 4.405 4.340 -0.001 0.000 0.232 42 R C 2.059 178.358 176.300 -0.002 0.000 1.126 42 R CA 1.096 57.207 56.100 0.018 0.000 0.963 42 R CB -0.360 29.942 30.300 0.003 0.000 0.858 42 R HN 0.418 nan 8.270 nan 0.000 0.435 43 I N -0.302 120.261 120.570 -0.012 0.000 2.162 43 I HA -0.142 4.028 4.170 -0.001 0.000 0.238 43 I C 0.356 176.312 176.117 -0.269 0.000 1.076 43 I CA 0.940 62.139 61.300 -0.168 0.000 1.353 43 I CB -0.051 37.809 38.000 -0.234 0.000 1.063 43 I HN -0.084 nan 8.210 nan 0.000 0.408 44 F N 1.986 121.928 119.950 -0.014 0.000 2.405 44 F HA 0.236 4.763 4.527 -0.000 0.000 0.355 44 F C 0.738 176.497 175.800 -0.069 0.000 1.121 44 F CA -0.785 57.188 58.000 -0.045 0.000 1.112 44 F CB 0.169 39.128 39.000 -0.068 0.000 1.126 44 F HN 0.004 nan 8.300 nan 0.000 0.481 45 N N 5.763 124.494 118.700 0.052 0.000 2.411 45 N HA -0.012 4.728 4.740 -0.001 0.000 0.265 45 N C -1.868 173.614 175.510 -0.046 0.000 1.266 45 N CA -0.999 52.042 53.050 -0.016 0.000 0.889 45 N CB 1.264 39.681 38.487 -0.117 0.000 1.069 45 N HN 0.228 nan 8.380 nan 0.000 0.476 46 P HA -0.125 nan 4.420 nan 0.000 0.216 46 P C 1.100 178.338 177.300 -0.102 0.000 1.150 46 P CA 1.321 64.366 63.100 -0.092 0.000 0.837 46 P CB 0.337 32.008 31.700 -0.048 0.000 0.786 47 K N -0.571 119.788 120.400 -0.069 0.000 2.002 47 K HA -0.088 4.231 4.320 -0.001 0.000 0.209 47 K C 2.092 178.635 176.600 -0.095 0.000 1.048 47 K CA 2.320 58.570 56.287 -0.063 0.000 0.930 47 K CB -1.571 30.914 32.500 -0.025 0.000 0.714 47 K HN 0.317 nan 8.250 nan 0.000 0.438 48 T N -3.132 111.335 114.554 -0.145 0.000 3.022 48 T HA 0.190 4.540 4.350 -0.001 0.000 0.250 48 T C 1.216 175.814 174.700 -0.170 0.000 1.060 48 T CA 0.779 62.770 62.100 -0.181 0.000 1.013 48 T CB 0.290 68.969 68.868 -0.316 0.000 0.982 48 T HN 0.360 nan 8.240 nan 0.000 0.508 49 G N 1.293 110.004 108.800 -0.147 0.000 2.198 49 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.260 49 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.260 49 G C -0.156 174.749 174.900 0.008 0.000 1.025 49 G CA 0.583 45.618 45.100 -0.107 0.000 0.769 49 G HN 0.752 nan 8.290 nan 0.000 0.507 50 K N -1.487 118.911 120.400 -0.004 0.000 2.466 50 K HA 0.822 5.142 4.320 -0.001 0.000 0.260 50 K C -0.693 175.928 176.600 0.034 0.000 1.011 50 K CA -0.528 55.807 56.287 0.081 0.000 0.871 50 K CB 2.243 34.694 32.500 -0.081 0.000 1.404 50 K HN 0.124 nan 8.250 nan 0.000 0.450 51 T N 0.129 114.718 114.554 0.058 0.000 2.923 51 T HA 0.410 4.760 4.350 -0.001 0.000 0.311 51 T C -1.789 172.941 174.700 0.049 0.000 1.183 51 T CA -0.571 61.523 62.100 -0.010 0.000 1.020 51 T CB 1.331 69.935 68.868 -0.440 0.000 1.165 51 T HN 0.171 nan 8.240 nan 0.000 0.482 52 V N 5.654 125.600 119.914 0.054 0.000 2.328 52 V HA 0.517 4.636 4.120 -0.001 0.000 0.278 52 V C 0.153 176.246 176.094 -0.002 0.000 1.021 52 V CA -0.655 61.649 62.300 0.008 0.000 0.838 52 V CB 1.202 32.999 31.823 -0.043 0.000 0.999 52 V HN 0.875 nan 8.190 nan 0.000 0.447 53 M N 6.182 125.786 119.600 0.007 0.000 2.268 53 M HA 0.583 5.063 4.480 -0.001 0.000 0.344 53 M C -1.463 174.895 176.300 0.097 0.000 1.106 53 M CA -0.908 54.402 55.300 0.016 0.000 1.010 53 M CB 1.555 34.139 32.600 -0.027 0.000 1.649 53 M HN 0.574 nan 8.290 nan 0.000 0.443 54 L N 5.765 127.080 121.223 0.154 0.000 2.272 54 L HA 0.658 4.997 4.340 -0.001 0.000 0.284 54 L C -0.940 176.131 176.870 0.335 0.000 1.045 54 L CA 0.054 55.059 54.840 0.275 0.000 0.842 54 L CB 0.749 43.005 42.059 0.328 0.000 1.224 54 L HN 0.753 nan 8.230 nan 0.000 0.430 55 A N 5.309 128.304 122.820 0.292 0.000 2.276 55 A HA 0.635 4.955 4.320 -0.001 0.000 0.316 55 A C -0.505 177.233 177.584 0.256 0.000 1.229 55 A CA -0.488 51.635 52.037 0.142 0.000 0.851 55 A CB -0.088 18.944 19.000 0.052 0.000 1.165 55 A HN 0.745 nan 8.150 nan 0.000 0.513 56 F N 1.285 121.223 119.950 -0.021 0.000 2.761 56 F HA 0.302 4.829 4.527 -0.001 0.000 0.367 56 F C 0.372 176.162 175.800 -0.017 0.000 1.386 56 F CA -0.886 57.077 58.000 -0.063 0.000 1.177 56 F CB 0.514 39.424 39.000 -0.150 0.000 1.092 56 F HN 0.460 nan 8.300 nan 0.000 0.517 57 D N -0.953 119.305 120.400 -0.236 0.000 2.349 57 D HA -0.095 4.545 4.640 -0.001 0.000 0.214 57 D C 1.218 177.605 176.300 0.144 0.000 1.063 57 D CA 0.171 54.113 54.000 -0.097 0.000 0.847 57 D CB -0.683 40.039 40.800 -0.129 0.000 0.933 57 D HN 0.515 nan 8.370 nan 0.000 0.513 58 H N 1.053 120.243 119.070 0.199 0.000 2.489 58 H HA -0.013 4.543 4.556 -0.001 0.000 0.293 58 H C 2.199 177.476 175.328 -0.084 0.000 1.066 58 H CA 1.162 57.282 56.048 0.119 0.000 1.305 58 H CB -0.325 29.471 29.762 0.058 0.000 1.386 58 H HN 0.331 nan 8.280 nan 0.000 0.551 59 G N 1.713 110.596 108.800 0.139 0.000 2.532 59 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.222 59 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.222 59 G C 1.582 176.529 174.900 0.079 0.000 1.102 59 G CA 1.058 46.194 45.100 0.059 0.000 0.742 59 G HN 0.650 nan 8.290 nan 0.000 0.577 60 Y N 0.984 121.368 120.300 0.140 0.000 2.274 60 Y HA 0.028 4.578 4.550 -0.001 0.000 0.290 60 Y C 1.898 177.972 175.900 0.289 0.000 1.145 60 Y CA 1.246 59.462 58.100 0.193 0.000 1.203 60 Y CB -0.598 37.972 38.460 0.182 0.000 0.984 60 Y HN 0.320 nan 8.280 nan 0.000 0.533 61 F N -1.797 117.907 119.950 -0.410 0.000 2.798 61 F HA 0.468 4.995 4.527 -0.001 0.000 0.328 61 F C 1.304 177.022 175.800 -0.136 0.000 1.098 61 F CA -0.446 57.401 58.000 -0.255 0.000 1.172 61 F CB -0.046 38.714 39.000 -0.400 0.000 1.072 61 F HN -0.028 nan 8.300 nan 0.000 0.555 62 Q N 1.377 120.768 119.800 -0.681 0.000 2.280 62 Q HA 0.372 4.711 4.340 -0.001 0.000 0.228 62 Q C 1.185 177.041 176.000 -0.241 0.000 0.857 62 Q CA 0.274 55.727 55.803 -0.584 0.000 0.939 62 Q CB 1.290 29.575 28.738 -0.755 0.000 1.114 62 Q HN 0.606 nan 8.270 nan 0.000 0.514 63 G N 2.216 110.936 108.800 -0.135 0.000 2.598 63 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.244 63 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.244 63 G C -2.553 172.320 174.900 -0.045 0.000 1.302 63 G CA -0.735 44.331 45.100 -0.057 0.000 0.903 63 G HN 0.106 nan 8.290 nan 0.000 0.575 64 P HA 0.356 nan 4.420 nan 0.000 0.244 64 P C 0.453 177.743 177.300 -0.017 0.000 1.769 64 P CA 0.025 63.121 63.100 -0.007 0.000 1.102 64 P CB 0.340 32.039 31.700 -0.001 0.000 1.937 65 T N 1.760 116.298 114.554 -0.027 0.000 2.855 65 T HA 0.049 4.399 4.350 -0.001 0.000 0.322 65 T C 0.575 175.284 174.700 0.015 0.000 1.088 65 T CA 0.450 62.535 62.100 -0.025 0.000 1.104 65 T CB -0.041 68.800 68.868 -0.044 0.000 0.996 65 T HN 0.249 nan 8.240 nan 0.000 0.549 66 T N 2.530 117.096 114.554 0.020 0.000 2.871 66 T HA 0.367 4.716 4.350 -0.001 0.000 0.296 66 T C 1.540 176.309 174.700 0.114 0.000 0.998 66 T CA 0.489 62.614 62.100 0.041 0.000 1.162 66 T CB 0.191 69.070 68.868 0.018 0.000 0.947 66 T HN 0.980 nan 8.240 nan 0.000 0.536 67 G N 2.386 111.252 108.800 0.110 0.000 2.241 67 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.244 67 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.244 67 G C 0.559 175.550 174.900 0.152 0.000 0.998 67 G CA 0.141 45.359 45.100 0.196 0.000 0.621 67 G HN 0.680 nan 8.290 nan 0.000 0.519 68 L N 0.404 121.671 121.223 0.072 0.000 2.769 68 L HA 0.433 4.772 4.340 -0.001 0.000 0.240 68 L C 1.940 178.815 176.870 0.009 0.000 1.163 68 L CA 0.238 55.072 54.840 -0.011 0.000 0.962 68 L CB 0.414 42.462 42.059 -0.018 0.000 1.258 68 L HN 0.105 nan 8.230 nan 0.000 0.513 69 E N 0.978 121.187 120.200 0.015 0.000 2.038 69 E HA -0.080 4.270 4.350 -0.001 0.000 0.195 69 E C 0.553 177.155 176.600 0.005 0.000 1.000 69 E CA 1.169 57.574 56.400 0.009 0.000 0.803 69 E CB 0.109 29.813 29.700 0.007 0.000 0.750 69 E HN 0.170 nan 8.360 nan 0.000 0.448 70 R N 0.776 121.272 120.500 -0.007 0.000 2.415 70 R HA 0.200 4.540 4.340 -0.001 0.000 0.292 70 R C 0.468 176.746 176.300 -0.038 0.000 1.295 70 R CA -0.207 55.885 56.100 -0.013 0.000 1.137 70 R CB 0.718 31.007 30.300 -0.017 0.000 1.135 70 R HN 0.122 nan 8.270 nan 0.000 0.560 71 I N 1.662 122.216 120.570 -0.027 0.000 2.264 71 I HA -0.306 3.863 4.170 -0.001 0.000 0.248 71 I C 1.848 177.908 176.117 -0.094 0.000 1.111 71 I CA 1.658 62.913 61.300 -0.075 0.000 1.382 71 I CB -0.556 37.455 38.000 0.017 0.000 1.060 71 I HN 0.499 nan 8.210 nan 0.000 0.418 72 D N 0.414 120.794 120.400 -0.033 0.000 2.264 72 D HA -0.158 4.482 4.640 -0.001 0.000 0.208 72 D C 2.082 178.339 176.300 -0.071 0.000 0.966 72 D CA 1.112 55.097 54.000 -0.024 0.000 0.864 72 D CB -0.132 40.673 40.800 0.008 0.000 0.933 72 D HN 0.377 nan 8.370 nan 0.000 0.499 73 I N -0.183 120.339 120.570 -0.080 0.000 3.132 73 I HA -0.046 4.123 4.170 -0.001 0.000 0.255 73 I C 2.113 178.158 176.117 -0.120 0.000 1.118 73 I CA 0.068 61.317 61.300 -0.085 0.000 1.463 73 I CB 0.032 38.000 38.000 -0.053 0.000 1.356 73 I HN -0.178 nan 8.210 nan 0.000 0.463 74 N N 0.900 119.533 118.700 -0.112 0.000 2.058 74 N HA -0.124 4.616 4.740 -0.001 0.000 0.191 74 N C 1.636 177.033 175.510 -0.188 0.000 1.037 74 N CA 1.621 54.603 53.050 -0.113 0.000 0.848 74 N CB 0.082 38.527 38.487 -0.071 0.000 1.021 74 N HN 0.145 nan 8.380 nan 0.000 0.422 75 I N -0.041 120.352 120.570 -0.294 0.000 2.852 75 I HA 0.105 4.275 4.170 -0.001 0.000 0.264 75 I C 2.110 177.682 176.117 -0.908 0.000 1.179 75 I CA 0.453 61.459 61.300 -0.490 0.000 1.480 75 I CB -1.499 36.142 38.000 -0.599 0.000 1.111 75 I HN 0.063 nan 8.210 nan 0.000 0.441 76 A N 2.622 124.950 122.820 -0.819 0.000 1.927 76 A HA -0.152 4.168 4.320 -0.001 0.000 0.220 76 A C 0.023 177.091 177.584 -0.859 0.000 1.185 76 A CA 1.967 53.365 52.037 -1.066 0.000 0.639 76 A CB -2.113 16.664 19.000 -0.372 0.000 0.820 76 A HN 0.303 nan 8.150 nan 0.000 0.451 77 P HA -0.073 nan 4.420 nan 0.000 0.225 77 P C 1.223 178.432 177.300 -0.151 0.000 1.148 77 P CA 0.748 63.715 63.100 -0.222 0.000 0.779 77 P CB -0.149 31.475 31.700 -0.126 0.000 0.780 78 L N -2.735 118.311 121.223 -0.296 0.000 2.418 78 L HA -0.000 4.340 4.340 -0.001 0.000 0.218 78 L C 2.240 179.166 176.870 0.094 0.000 1.125 78 L CA 0.551 55.368 54.840 -0.038 0.000 0.835 78 L CB -0.770 41.238 42.059 -0.084 0.000 0.953 78 L HN -0.125 nan 8.230 nan 0.000 0.454 79 F N 1.500 121.451 119.950 0.003 0.000 2.069 79 F HA -0.238 4.289 4.527 -0.001 0.000 0.298 79 F C 2.523 178.288 175.800 -0.059 0.000 1.113 79 F CA 1.291 59.285 58.000 -0.011 0.000 1.214 79 F CB -1.118 37.868 39.000 -0.022 0.000 0.978 79 F HN 0.254 nan 8.300 nan 0.000 0.474 80 E N -0.780 119.425 120.200 0.008 0.000 2.267 80 E HA -0.212 4.137 4.350 -0.001 0.000 0.197 80 E C 0.996 177.415 176.600 -0.301 0.000 0.998 80 E CA 1.609 57.884 56.400 -0.209 0.000 0.830 80 E CB -0.694 28.782 29.700 -0.373 0.000 0.751 80 E HN 0.562 nan 8.360 nan 0.000 0.491 81 H N 0.203 119.316 119.070 0.071 0.000 2.517 81 H HA 0.496 5.052 4.556 -0.001 0.000 0.282 81 H C 0.179 175.527 175.328 0.034 0.000 1.023 81 H CA 0.271 56.343 56.048 0.039 0.000 1.169 81 H CB 0.354 30.133 29.762 0.028 0.000 1.454 81 H HN 0.156 nan 8.280 nan 0.000 0.556 82 A N 0.626 123.518 122.820 0.120 0.000 2.337 82 A HA 0.272 4.591 4.320 -0.001 0.000 0.331 82 A C 0.450 178.059 177.584 0.042 0.000 1.137 82 A CA -0.662 51.432 52.037 0.095 0.000 0.807 82 A CB 1.466 20.556 19.000 0.151 0.000 1.250 82 A HN -0.004 nan 8.150 nan 0.000 0.468 83 D N -0.212 120.196 120.400 0.013 0.000 2.137 83 D HA 0.057 4.696 4.640 -0.001 0.000 0.202 83 D C 0.301 176.590 176.300 -0.019 0.000 0.970 83 D CA 1.761 55.761 54.000 -0.001 0.000 0.837 83 D CB 0.427 41.228 40.800 0.001 0.000 0.981 83 D HN 0.296 nan 8.370 nan 0.000 0.475 84 V N 0.660 120.559 119.914 -0.025 0.000 2.888 84 V HA 0.351 4.471 4.120 -0.001 0.000 0.309 84 V C -1.519 174.570 176.094 -0.009 0.000 1.114 84 V CA -0.805 61.466 62.300 -0.048 0.000 0.940 84 V CB 2.073 33.827 31.823 -0.115 0.000 1.021 84 V HN -0.108 nan 8.190 nan 0.000 0.426 85 L N 6.092 127.300 121.223 -0.025 0.000 2.334 85 L HA 0.692 5.031 4.340 -0.001 0.000 0.275 85 L C -0.277 176.516 176.870 -0.129 0.000 1.036 85 L CA -0.523 54.320 54.840 0.006 0.000 0.807 85 L CB 1.741 43.790 42.059 -0.016 0.000 1.231 85 L HN 0.748 nan 8.230 nan 0.000 0.438 86 M N 4.428 123.883 119.600 -0.241 0.000 2.165 86 M HA 0.584 5.064 4.480 -0.001 0.000 0.283 86 M C -1.061 174.821 176.300 -0.698 0.000 0.978 86 M CA -0.244 54.845 55.300 -0.351 0.000 0.948 86 M CB 1.329 33.801 32.600 -0.214 0.000 1.599 86 M HN 0.901 nan 8.290 nan 0.000 0.450 87 C N 0.287 119.227 119.300 -0.600 0.000 3.336 87 C HA 0.893 5.353 4.460 -0.001 0.000 0.339 87 C C 0.445 175.256 174.990 -0.298 0.000 1.468 87 C CA -0.237 58.405 59.018 -0.627 0.000 1.287 87 C CB 1.355 28.567 27.740 -0.881 0.000 1.682 87 C HN 0.950 nan 8.230 nan 0.000 0.451 88 T N -0.897 113.549 114.554 -0.181 0.000 2.788 88 T HA 0.341 4.690 4.350 -0.001 0.000 0.287 88 T C 1.143 175.795 174.700 -0.081 0.000 1.007 88 T CA 0.131 62.170 62.100 -0.103 0.000 1.005 88 T CB 0.554 69.408 68.868 -0.024 0.000 1.012 88 T HN 1.110 nan 8.240 nan 0.000 0.530 89 R N 0.396 120.858 120.500 -0.063 0.000 2.115 89 R HA 0.108 4.447 4.340 -0.001 0.000 0.226 89 R C 2.318 178.607 176.300 -0.018 0.000 1.100 89 R CA 1.088 57.161 56.100 -0.046 0.000 0.980 89 R CB -1.195 29.079 30.300 -0.043 0.000 0.875 89 R HN 0.698 nan 8.270 nan 0.000 0.445 90 G N 2.275 111.074 108.800 -0.003 0.000 2.480 90 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.216 90 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.216 90 G C 1.496 176.415 174.900 0.032 0.000 1.200 90 G CA 0.851 45.961 45.100 0.018 0.000 0.782 90 G HN 0.157 nan 8.290 nan 0.000 0.554 91 I N 0.536 121.133 120.570 0.046 0.000 2.226 91 I HA -0.094 4.075 4.170 -0.001 0.000 0.245 91 I C 2.721 178.890 176.117 0.087 0.000 1.100 91 I CA 0.863 62.215 61.300 0.087 0.000 1.374 91 I CB -0.866 37.212 38.000 0.130 0.000 1.057 91 I HN 0.171 nan 8.210 nan 0.000 0.413 92 L N 1.081 122.326 121.223 0.038 0.000 1.989 92 L HA -0.211 4.129 4.340 -0.001 0.000 0.211 92 L C 2.768 179.649 176.870 0.018 0.000 1.071 92 L CA 1.872 56.722 54.840 0.016 0.000 0.749 92 L CB -0.545 41.491 42.059 -0.039 0.000 0.890 92 L HN 0.081 nan 8.230 nan 0.000 0.431 93 R N -0.679 119.828 120.500 0.012 0.000 2.081 93 R HA -0.120 4.220 4.340 -0.001 0.000 0.235 93 R C 2.337 178.653 176.300 0.026 0.000 1.131 93 R CA 1.625 57.732 56.100 0.012 0.000 0.960 93 R CB -0.452 29.852 30.300 0.007 0.000 0.856 93 R HN 0.657 nan 8.270 nan 0.000 0.436 94 S N 0.013 115.736 115.700 0.037 0.000 2.377 94 S HA -0.066 4.403 4.470 -0.001 0.000 0.223 94 S C 1.870 176.503 174.600 0.055 0.000 1.030 94 S CA 1.138 59.364 58.200 0.042 0.000 0.970 94 S CB 0.000 63.227 63.200 0.045 0.000 0.830 94 S HN 0.279 nan 8.310 nan 0.000 0.473 95 V N -1.983 117.978 119.914 0.079 0.000 3.382 95 V HA 0.512 4.631 4.120 -0.001 0.000 0.296 95 V C -0.202 175.982 176.094 0.150 0.000 1.529 95 V CA -0.630 61.730 62.300 0.101 0.000 1.048 95 V CB 0.196 32.080 31.823 0.100 0.000 0.878 95 V HN 0.235 nan 8.190 nan 0.000 0.442 96 V N 3.074 123.062 119.914 0.124 0.000 2.350 96 V HA 0.478 4.597 4.120 -0.001 0.000 0.276 96 V C -2.392 173.730 176.094 0.048 0.000 1.028 96 V CA -1.709 60.646 62.300 0.092 0.000 0.860 96 V CB 1.048 32.849 31.823 -0.037 0.000 0.990 96 V HN 0.287 nan 8.190 nan 0.000 0.453 97 P HA 0.201 nan 4.420 nan 0.000 0.271 97 P C -2.072 175.234 177.300 0.010 0.000 1.226 97 P CA -1.279 61.854 63.100 0.055 0.000 0.765 97 P CB 0.406 32.159 31.700 0.089 0.000 0.835 98 P HA -0.220 nan 4.420 nan 0.000 0.216 98 P C 1.081 178.376 177.300 -0.007 0.000 1.150 98 P CA 1.620 64.713 63.100 -0.011 0.000 0.843 98 P CB -0.275 31.423 31.700 -0.003 0.000 0.787 99 A N -1.144 121.681 122.820 0.009 0.000 2.248 99 A HA -0.089 4.231 4.320 -0.001 0.000 0.210 99 A C 1.862 179.457 177.584 0.018 0.000 1.174 99 A CA 1.444 53.489 52.037 0.013 0.000 0.750 99 A CB -1.614 17.398 19.000 0.020 0.000 0.780 99 A HN 0.188 nan 8.150 nan 0.000 0.478 100 T N 0.200 114.763 114.554 0.015 0.000 2.897 100 T HA -0.148 4.201 4.350 -0.001 0.000 0.271 100 T C 1.064 175.763 174.700 -0.001 0.000 1.084 100 T CA 1.018 63.134 62.100 0.026 0.000 1.123 100 T CB -0.509 68.334 68.868 -0.042 0.000 0.865 100 T HN 0.690 nan 8.240 nan 0.000 0.496 101 N N 0.868 119.559 118.700 -0.016 0.000 2.716 101 N HA -0.184 4.555 4.740 -0.001 0.000 0.250 101 N C -0.304 175.195 175.510 -0.018 0.000 1.033 101 N CA 0.444 53.486 53.050 -0.013 0.000 0.727 101 N CB -0.727 37.760 38.487 0.001 0.000 0.950 101 N HN 0.414 nan 8.380 nan 0.000 0.541 102 R N -0.101 120.373 120.500 -0.042 0.000 2.670 102 R HA 0.607 4.947 4.340 -0.001 0.000 0.289 102 R C -2.430 173.837 176.300 -0.055 0.000 0.965 102 R CA -1.935 54.141 56.100 -0.041 0.000 0.899 102 R CB 1.133 31.408 30.300 -0.043 0.000 1.173 102 R HN -0.027 nan 8.270 nan 0.000 0.456 103 P HA 0.031 nan 4.420 nan 0.000 0.268 103 P C -1.134 176.122 177.300 -0.072 0.000 1.205 103 P CA -0.381 62.689 63.100 -0.051 0.000 0.771 103 P CB 0.801 32.474 31.700 -0.045 0.000 0.858 104 V N 1.279 121.145 119.914 -0.080 0.000 2.715 104 V HA 0.583 4.703 4.120 -0.001 0.000 0.310 104 V C -0.736 175.297 176.094 -0.101 0.000 1.054 104 V CA -0.892 61.346 62.300 -0.104 0.000 0.928 104 V CB 2.341 34.091 31.823 -0.122 0.000 1.007 104 V HN 0.175 nan 8.190 nan 0.000 0.437 105 V N 6.081 125.922 119.914 -0.122 0.000 2.311 105 V HA 0.388 4.507 4.120 -0.001 0.000 0.275 105 V C 0.221 176.229 176.094 -0.143 0.000 1.022 105 V CA -0.404 61.827 62.300 -0.116 0.000 0.830 105 V CB 1.116 32.871 31.823 -0.113 0.000 1.012 105 V HN 0.843 nan 8.190 nan 0.000 0.452 106 L N 5.024 126.171 121.223 -0.126 0.000 2.410 106 L HA 0.370 4.709 4.340 -0.001 0.000 0.273 106 L C 0.778 177.554 176.870 -0.157 0.000 1.152 106 L CA -0.306 54.449 54.840 -0.141 0.000 0.855 106 L CB 0.735 42.728 42.059 -0.110 0.000 1.129 106 L HN 0.656 nan 8.230 nan 0.000 0.463 107 R N 3.838 124.222 120.500 -0.193 0.000 2.316 107 R HA 0.312 4.652 4.340 -0.001 0.000 0.314 107 R C -0.051 176.108 176.300 -0.236 0.000 1.069 107 R CA 0.321 56.279 56.100 -0.236 0.000 0.959 107 R CB 0.977 31.103 30.300 -0.290 0.000 0.987 107 R HN 0.628 nan 8.270 nan 0.000 0.446 108 A N 3.410 126.099 122.820 -0.219 0.000 2.594 108 A HA 0.270 4.590 4.320 -0.001 0.000 0.287 108 A C -0.420 177.056 177.584 -0.180 0.000 1.227 108 A CA 0.024 51.959 52.037 -0.170 0.000 0.952 108 A CB -0.127 18.801 19.000 -0.119 0.000 1.161 108 A HN 0.799 nan 8.150 nan 0.000 0.524 109 S N -1.540 113.993 115.700 -0.278 0.000 2.600 109 S HA 0.934 5.404 4.470 -0.001 0.000 0.300 109 S C 0.040 174.451 174.600 -0.315 0.000 1.087 109 S CA -0.130 57.935 58.200 -0.225 0.000 0.965 109 S CB 2.020 65.115 63.200 -0.175 0.000 1.089 109 S HN 1.385 nan 8.310 nan 0.000 0.496 110 G N -0.480 108.272 108.800 -0.080 0.000 2.364 110 G HA2 0.664 4.624 3.960 -0.001 0.000 0.286 110 G HA3 0.664 4.624 3.960 -0.001 0.000 0.286 110 G C 0.016 174.992 174.900 0.127 0.000 1.241 110 G CA 0.114 45.277 45.100 0.106 0.000 0.887 110 G HN 2.074 nan 8.290 nan 0.000 0.484 111 A N -1.126 121.781 122.820 0.146 0.000 3.250 111 A HA -0.101 4.218 4.320 -0.001 0.000 0.256 111 A C 0.445 178.068 177.584 0.065 0.000 1.231 111 A CA 1.774 53.857 52.037 0.077 0.000 1.193 111 A CB -2.547 16.465 19.000 0.021 0.000 1.149 111 A HN 2.408 nan 8.150 nan 0.000 0.930 112 N N 0.230 119.006 118.700 0.126 0.000 2.459 112 N HA 0.800 5.539 4.740 -0.001 0.000 0.288 112 N C -0.323 175.282 175.510 0.158 0.000 1.186 112 N CA 0.067 53.172 53.050 0.090 0.000 0.917 112 N CB 1.350 39.861 38.487 0.040 0.000 1.219 112 N HN 0.615 nan 8.380 nan 0.000 0.525 113 S N -0.902 114.878 115.700 0.133 0.000 2.632 113 S HA 0.411 4.880 4.470 -0.001 0.000 0.289 113 S C 1.185 175.880 174.600 0.159 0.000 1.115 113 S CA -0.982 57.300 58.200 0.136 0.000 0.889 113 S CB 1.000 64.243 63.200 0.070 0.000 1.116 113 S HN 0.682 nan 8.310 nan 0.000 0.486 114 I N -1.234 119.402 120.570 0.111 0.000 3.444 114 I HA 0.141 4.311 4.170 -0.001 0.000 0.287 114 I C 0.674 176.827 176.117 0.060 0.000 1.302 114 I CA 0.880 62.239 61.300 0.097 0.000 1.368 114 I CB -0.529 37.477 38.000 0.010 0.000 1.048 114 I HN 0.465 nan 8.210 nan 0.000 0.487 115 L N 1.175 122.428 121.223 0.049 0.000 2.567 115 L HA 0.392 4.732 4.340 -0.001 0.000 0.225 115 L C 1.164 178.057 176.870 0.038 0.000 1.119 115 L CA 0.154 55.015 54.840 0.035 0.000 0.871 115 L CB -0.226 41.849 42.059 0.026 0.000 1.036 115 L HN 0.438 nan 8.230 nan 0.000 0.459 116 A N -0.301 122.547 122.820 0.048 0.000 2.507 116 A HA 0.470 4.790 4.320 -0.001 0.000 0.284 116 A C -0.845 176.767 177.584 0.046 0.000 1.281 116 A CA -0.486 51.577 52.037 0.042 0.000 0.744 116 A CB 0.791 19.810 19.000 0.032 0.000 1.332 116 A HN 0.038 nan 8.150 nan 0.000 0.454 117 E N -0.297 119.933 120.200 0.050 0.000 2.417 117 E HA 0.139 4.488 4.350 -0.001 0.000 0.261 117 E C 0.554 177.151 176.600 -0.005 0.000 1.000 117 E CA 0.049 56.481 56.400 0.054 0.000 0.919 117 E CB 0.516 30.309 29.700 0.156 0.000 0.955 117 E HN 0.637 nan 8.360 nan 0.000 0.455 118 L N 3.941 125.140 121.223 -0.041 0.000 2.093 118 L HA -0.082 4.258 4.340 -0.001 0.000 0.208 118 L C 1.813 178.456 176.870 -0.378 0.000 1.085 118 L CA 2.197 56.970 54.840 -0.111 0.000 0.755 118 L CB -0.478 41.555 42.059 -0.042 0.000 0.904 118 L HN 0.685 nan 8.230 nan 0.000 0.435 119 S N -1.184 114.202 115.700 -0.523 0.000 2.607 119 S HA -0.008 4.462 4.470 -0.001 0.000 0.224 119 S C 1.081 175.448 174.600 -0.387 0.000 0.969 119 S CA 0.040 57.608 58.200 -1.052 0.000 0.927 119 S CB -1.006 61.762 63.200 -0.719 0.000 0.772 119 S HN 0.509 nan 8.310 nan 0.000 0.533 120 N N 2.931 121.463 118.700 -0.281 0.000 2.895 120 N HA 0.178 4.917 4.740 -0.001 0.000 0.277 120 N C -0.810 174.554 175.510 -0.244 0.000 1.185 120 N CA 0.104 52.859 53.050 -0.491 0.000 1.106 120 N CB -0.209 37.910 38.487 -0.612 0.000 1.422 120 N HN 0.549 nan 8.380 nan 0.000 0.521 121 E N 0.223 120.360 120.200 -0.105 0.000 2.244 121 E HA 0.728 5.077 4.350 -0.001 0.000 0.266 121 E C -0.977 175.616 176.600 -0.011 0.000 0.914 121 E CA -1.049 55.358 56.400 0.012 0.000 0.794 121 E CB 1.789 31.577 29.700 0.147 0.000 1.210 121 E HN 0.459 nan 8.360 nan 0.000 0.414 122 A N 1.514 124.328 122.820 -0.011 0.000 2.435 122 A HA 0.545 4.864 4.320 -0.001 0.000 0.296 122 A C -0.673 176.895 177.584 -0.027 0.000 1.147 122 A CA -0.654 51.371 52.037 -0.020 0.000 0.775 122 A CB 1.093 20.078 19.000 -0.026 0.000 1.340 122 A HN 0.375 nan 8.150 nan 0.000 0.427 123 V N 0.747 120.642 119.914 -0.032 0.000 2.599 123 V HA 0.303 4.422 4.120 -0.001 0.000 0.300 123 V C 1.252 177.318 176.094 -0.046 0.000 1.034 123 V CA 1.164 63.437 62.300 -0.046 0.000 1.115 123 V CB 0.996 32.794 31.823 -0.041 0.000 0.934 123 V HN 1.181 nan 8.190 nan 0.000 0.485 124 A N 5.666 128.447 122.820 -0.066 0.000 2.431 124 A HA 0.613 4.933 4.320 -0.001 0.000 0.239 124 A C -0.022 177.530 177.584 -0.052 0.000 1.230 124 A CA 0.174 52.176 52.037 -0.058 0.000 0.928 124 A CB -0.014 18.934 19.000 -0.086 0.000 1.006 124 A HN 0.910 nan 8.150 nan 0.000 0.520 125 L N -3.808 117.383 121.223 -0.054 0.000 2.710 125 L HA 0.649 4.989 4.340 -0.001 0.000 0.260 125 L C -0.414 176.432 176.870 -0.040 0.000 0.993 125 L CA -1.029 53.785 54.840 -0.043 0.000 0.877 125 L CB 0.667 42.697 42.059 -0.049 0.000 1.461 125 L HN 0.079 nan 8.230 nan 0.000 0.413 126 S N 0.353 116.034 115.700 -0.031 0.000 2.601 126 S HA 0.450 4.920 4.470 -0.001 0.000 0.271 126 S C 1.010 175.592 174.600 -0.029 0.000 1.305 126 S CA -0.094 58.090 58.200 -0.027 0.000 1.022 126 S CB 0.953 64.141 63.200 -0.021 0.000 0.940 126 S HN 0.910 nan 8.310 nan 0.000 0.525 127 M N 1.383 120.966 119.600 -0.027 0.000 2.213 127 M HA -0.082 4.398 4.480 -0.001 0.000 0.263 127 M C 1.476 177.763 176.300 -0.022 0.000 1.062 127 M CA 1.946 57.230 55.300 -0.027 0.000 1.105 127 M CB -1.175 31.411 32.600 -0.023 0.000 1.385 127 M HN 0.960 nan 8.290 nan 0.000 0.417 128 D N -0.293 120.095 120.400 -0.019 0.000 2.133 128 D HA -0.264 4.376 4.640 -0.001 0.000 0.192 128 D C 1.630 177.920 176.300 -0.017 0.000 1.001 128 D CA 2.110 56.101 54.000 -0.016 0.000 0.844 128 D CB -0.280 40.512 40.800 -0.014 0.000 0.944 128 D HN 0.530 nan 8.370 nan 0.000 0.447 129 D N -1.280 119.107 120.400 -0.020 0.000 2.213 129 D HA 0.110 4.749 4.640 -0.001 0.000 0.205 129 D C 1.924 178.208 176.300 -0.026 0.000 0.961 129 D CA 1.135 55.122 54.000 -0.022 0.000 0.853 129 D CB -0.290 40.496 40.800 -0.023 0.000 0.967 129 D HN 0.275 nan 8.370 nan 0.000 0.496 130 A N -0.074 122.727 122.820 -0.031 0.000 1.902 130 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 130 A C 2.437 180.004 177.584 -0.028 0.000 1.181 130 A CA 1.350 53.365 52.037 -0.036 0.000 0.623 130 A CB -0.749 18.227 19.000 -0.041 0.000 0.818 130 A HN 0.188 nan 8.150 nan 0.000 0.443 131 V N -0.106 119.796 119.914 -0.021 0.000 2.427 131 V HA -0.218 3.901 4.120 -0.001 0.000 0.248 131 V C 2.624 178.710 176.094 -0.013 0.000 1.051 131 V CA 2.166 64.457 62.300 -0.014 0.000 1.048 131 V CB -0.737 31.080 31.823 -0.010 0.000 0.666 131 V HN 0.675 nan 8.190 nan 0.000 0.456 132 R N -0.213 120.278 120.500 -0.015 0.000 2.120 132 R HA -0.082 4.258 4.340 -0.001 0.000 0.234 132 R C 1.844 178.135 176.300 -0.015 0.000 1.123 132 R CA 1.346 57.438 56.100 -0.013 0.000 0.975 132 R CB -0.133 30.160 30.300 -0.013 0.000 0.866 132 R HN 0.445 nan 8.270 nan 0.000 0.446 133 L N 0.840 122.051 121.223 -0.020 0.000 2.611 133 L HA 0.074 4.413 4.340 -0.001 0.000 0.229 133 L C 0.140 176.995 176.870 -0.026 0.000 1.137 133 L CA -0.151 54.674 54.840 -0.025 0.000 0.901 133 L CB -0.167 41.872 42.059 -0.034 0.000 1.098 133 L HN 0.311 nan 8.230 nan 0.000 0.456 134 N N 0.431 119.120 118.700 -0.019 0.000 2.738 134 N HA -0.179 4.561 4.740 -0.001 0.000 0.249 134 N C -0.286 175.210 175.510 -0.022 0.000 1.047 134 N CA 0.582 53.623 53.050 -0.014 0.000 0.707 134 N CB -0.909 37.571 38.487 -0.012 0.000 0.937 134 N HN 0.200 nan 8.380 nan 0.000 0.545 135 S N -0.649 115.034 115.700 -0.028 0.000 2.592 135 S HA 0.225 4.695 4.470 -0.001 0.000 0.271 135 S C 1.406 175.988 174.600 -0.030 0.000 1.326 135 S CA -0.320 57.856 58.200 -0.039 0.000 1.024 135 S CB 1.477 64.648 63.200 -0.048 0.000 0.921 135 S HN 0.466 nan 8.310 nan 0.000 0.527 136 C N 1.342 120.620 119.300 -0.036 0.000 2.590 136 C HA 0.614 5.074 4.460 -0.001 0.000 0.272 136 C C 1.203 176.181 174.990 -0.022 0.000 1.338 136 C CA 0.275 59.278 59.018 -0.024 0.000 1.746 136 C CB -1.379 26.343 27.740 -0.029 0.000 2.020 136 C HN 0.918 nan 8.230 nan 0.000 0.531 137 A N -0.324 122.474 122.820 -0.036 0.000 2.566 137 A HA 0.642 4.961 4.320 -0.001 0.000 0.290 137 A C -1.285 176.268 177.584 -0.053 0.000 1.071 137 A CA -0.158 51.859 52.037 -0.033 0.000 0.658 137 A CB 0.518 19.506 19.000 -0.020 0.000 1.285 137 A HN 0.588 nan 8.150 nan 0.000 0.427 138 V N -2.129 117.753 119.914 -0.053 0.000 2.680 138 V HA 0.986 5.106 4.120 -0.001 0.000 0.309 138 V C 0.057 176.104 176.094 -0.078 0.000 1.052 138 V CA -0.255 62.002 62.300 -0.072 0.000 0.908 138 V CB 1.084 32.867 31.823 -0.066 0.000 1.001 138 V HN 2.273 nan 8.190 nan 0.000 0.431 139 A N 2.679 125.437 122.820 -0.104 0.000 2.365 139 A HA 1.074 5.394 4.320 -0.001 0.000 0.318 139 A C -0.128 177.373 177.584 -0.137 0.000 1.091 139 A CA -0.170 51.800 52.037 -0.111 0.000 0.763 139 A CB 1.710 20.639 19.000 -0.119 0.000 1.248 139 A HN 2.387 nan 8.150 nan 0.000 0.442 140 A N 1.104 123.850 122.820 -0.123 0.000 2.594 140 A HA 0.740 5.059 4.320 -0.001 0.000 0.291 140 A C -1.212 176.294 177.584 -0.131 0.000 1.105 140 A CA -0.609 51.348 52.037 -0.133 0.000 0.694 140 A CB 1.233 20.172 19.000 -0.101 0.000 1.291 140 A HN 0.715 nan 8.150 nan 0.000 0.410 141 Q N 0.308 120.023 119.800 -0.142 0.000 2.230 141 Q HA 0.488 4.828 4.340 -0.001 0.000 0.253 141 Q C -0.838 174.996 176.000 -0.276 0.000 0.919 141 Q CA -0.454 55.196 55.803 -0.255 0.000 0.908 141 Q CB 2.121 30.642 28.738 -0.361 0.000 1.245 141 Q HN 0.687 nan 8.270 nan 0.000 0.437 142 V N 3.380 123.105 119.914 -0.315 0.000 2.581 142 V HA 0.405 4.525 4.120 -0.001 0.000 0.303 142 V C -1.596 174.322 176.094 -0.293 0.000 1.041 142 V CA -0.443 61.744 62.300 -0.188 0.000 0.907 142 V CB 1.076 32.853 31.823 -0.077 0.000 0.994 142 V HN 0.720 nan 8.190 nan 0.000 0.442 143 Y N 6.606 126.966 120.300 0.099 0.000 2.562 143 Y HA 0.483 5.033 4.550 -0.001 0.000 0.363 143 Y C 0.401 176.386 175.900 0.142 0.000 0.991 143 Y CA -1.051 57.130 58.100 0.136 0.000 1.121 143 Y CB 0.458 38.995 38.460 0.128 0.000 1.159 143 Y HN 0.397 nan 8.280 nan 0.000 0.651 144 I N 1.016 121.733 120.570 0.244 0.000 2.815 144 I HA 0.026 4.196 4.170 -0.001 0.000 0.291 144 I C 1.488 177.776 176.117 0.285 0.000 1.209 144 I CA 1.149 62.573 61.300 0.207 0.000 1.431 144 I CB -0.079 37.971 38.000 0.083 0.000 1.351 144 I HN 0.835 nan 8.210 nan 0.000 0.585 145 G N 4.430 113.348 108.800 0.197 0.000 2.267 145 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.257 145 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.257 145 G C 0.561 175.523 174.900 0.104 0.000 0.998 145 G CA 0.442 45.633 45.100 0.152 0.000 0.620 145 G HN 0.613 nan 8.290 nan 0.000 0.529 146 S N -0.437 115.348 115.700 0.142 0.000 2.655 146 S HA 0.449 4.918 4.470 -0.001 0.000 0.265 146 S C 1.277 175.882 174.600 0.008 0.000 1.240 146 S CA 0.384 58.630 58.200 0.077 0.000 0.986 146 S CB 1.651 64.907 63.200 0.093 0.000 0.985 146 S HN 0.485 nan 8.310 nan 0.000 0.562 147 E N -0.376 119.777 120.200 -0.080 0.000 2.110 147 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 147 E C -0.172 176.191 176.600 -0.394 0.000 0.988 147 E CA 1.328 57.571 56.400 -0.261 0.000 0.804 147 E CB -0.043 29.429 29.700 -0.379 0.000 0.745 147 E HN 0.696 nan 8.360 nan 0.000 0.458 148 Y N 0.610 120.914 120.300 0.007 0.000 2.801 148 Y HA 0.178 4.728 4.550 -0.001 0.000 0.318 148 Y C 1.318 177.283 175.900 0.108 0.000 1.073 148 Y CA -0.276 57.849 58.100 0.042 0.000 1.360 148 Y CB 0.254 38.709 38.460 -0.008 0.000 1.220 148 Y HN 0.142 nan 8.280 nan 0.000 0.536 149 E N -0.245 120.075 120.200 0.200 0.000 2.150 149 E HA -0.281 4.069 4.350 -0.001 0.000 0.193 149 E C 1.513 178.242 176.600 0.215 0.000 0.985 149 E CA 1.355 57.890 56.400 0.224 0.000 0.814 149 E CB 0.086 29.890 29.700 0.172 0.000 0.752 149 E HN 0.691 nan 8.360 nan 0.000 0.466 150 H N 0.586 119.719 119.070 0.104 0.000 2.270 150 H HA -0.135 4.421 4.556 -0.001 0.000 0.299 150 H C 2.181 177.569 175.328 0.099 0.000 1.077 150 H CA 2.400 58.498 56.048 0.083 0.000 1.294 150 H CB -0.212 29.587 29.762 0.062 0.000 1.371 150 H HN 0.075 nan 8.280 nan 0.000 0.491 151 Q N 0.541 120.418 119.800 0.128 0.000 2.112 151 Q HA -0.172 4.168 4.340 -0.001 0.000 0.206 151 Q C 2.620 178.640 176.000 0.034 0.000 0.987 151 Q CA 2.307 58.140 55.803 0.051 0.000 0.858 151 Q CB -0.745 28.083 28.738 0.149 0.000 0.905 151 Q HN 0.629 nan 8.270 nan 0.000 0.420 152 S N -0.869 114.907 115.700 0.126 0.000 2.383 152 S HA -0.162 4.308 4.470 -0.001 0.000 0.229 152 S C 1.996 176.617 174.600 0.034 0.000 1.030 152 S CA 1.441 59.721 58.200 0.133 0.000 1.002 152 S CB -0.613 62.754 63.200 0.278 0.000 0.829 152 S HN 0.451 nan 8.310 nan 0.000 0.467 153 I N 1.525 122.096 120.570 0.003 0.000 2.286 153 I HA -0.065 4.105 4.170 -0.001 0.000 0.245 153 I C 2.746 178.818 176.117 -0.076 0.000 1.104 153 I CA 1.044 62.323 61.300 -0.036 0.000 1.397 153 I CB -0.275 37.707 38.000 -0.030 0.000 1.072 153 I HN 0.210 nan 8.210 nan 0.000 0.417 154 K N 0.787 121.104 120.400 -0.138 0.000 2.113 154 K HA -0.209 4.111 4.320 -0.001 0.000 0.208 154 K C 1.901 178.457 176.600 -0.074 0.000 1.047 154 K CA 1.555 57.761 56.287 -0.136 0.000 0.928 154 K CB -0.263 32.122 32.500 -0.192 0.000 0.716 154 K HN 0.309 nan 8.250 nan 0.000 0.446 155 N N 1.007 119.676 118.700 -0.052 0.000 2.069 155 N HA -0.151 4.588 4.740 -0.001 0.000 0.191 155 N C 1.740 177.224 175.510 -0.044 0.000 1.031 155 N CA 1.047 54.074 53.050 -0.039 0.000 0.852 155 N CB -0.268 38.205 38.487 -0.023 0.000 1.018 155 N HN 0.078 nan 8.380 nan 0.000 0.423 156 I N 1.516 122.060 120.570 -0.044 0.000 2.163 156 I HA -0.208 3.961 4.170 -0.001 0.000 0.243 156 I C 2.305 178.396 176.117 -0.042 0.000 1.085 156 I CA 0.812 62.084 61.300 -0.045 0.000 1.347 156 I CB -1.038 36.936 38.000 -0.044 0.000 1.044 156 I HN 0.100 nan 8.210 nan 0.000 0.408 157 I N 0.426 120.970 120.570 -0.043 0.000 2.163 157 I HA -0.377 3.793 4.170 -0.001 0.000 0.243 157 I C 2.749 178.845 176.117 -0.035 0.000 1.085 157 I CA 1.668 62.944 61.300 -0.039 0.000 1.347 157 I CB -0.305 37.669 38.000 -0.044 0.000 1.044 157 I HN 0.388 nan 8.210 nan 0.000 0.408 158 Q N 1.074 120.852 119.800 -0.037 0.000 2.119 158 Q HA -0.200 4.140 4.340 -0.001 0.000 0.201 158 Q C 2.283 178.264 176.000 -0.031 0.000 0.972 158 Q CA 1.500 57.284 55.803 -0.032 0.000 0.847 158 Q CB -0.104 28.614 28.738 -0.033 0.000 0.903 158 Q HN 0.524 nan 8.270 nan 0.000 0.433 159 L N 0.101 121.302 121.223 -0.036 0.000 2.093 159 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 159 L C 2.381 179.232 176.870 -0.032 0.000 1.085 159 L CA 0.607 55.425 54.840 -0.037 0.000 0.755 159 L CB -0.193 41.839 42.059 -0.045 0.000 0.904 159 L HN 0.170 nan 8.230 nan 0.000 0.435 160 V N -0.544 119.351 119.914 -0.031 0.000 2.358 160 V HA -0.256 3.864 4.120 -0.001 0.000 0.246 160 V C 2.072 178.153 176.094 -0.023 0.000 1.047 160 V CA 1.652 63.936 62.300 -0.027 0.000 1.035 160 V CB -0.491 31.316 31.823 -0.027 0.000 0.658 160 V HN 0.396 nan 8.190 nan 0.000 0.452 161 D N 0.684 121.070 120.400 -0.023 0.000 2.133 161 D HA -0.175 4.465 4.640 -0.001 0.000 0.195 161 D C 2.188 178.477 176.300 -0.018 0.000 0.997 161 D CA 1.857 55.845 54.000 -0.019 0.000 0.840 161 D CB -0.254 40.535 40.800 -0.018 0.000 0.947 161 D HN 0.461 nan 8.370 nan 0.000 0.452 162 A N 0.426 123.234 122.820 -0.020 0.000 1.897 162 A HA 0.083 4.402 4.320 -0.001 0.000 0.215 162 A C 2.377 179.951 177.584 -0.018 0.000 1.181 162 A CA 1.809 53.835 52.037 -0.019 0.000 0.620 162 A CB -0.923 18.065 19.000 -0.021 0.000 0.821 162 A HN 0.293 nan 8.150 nan 0.000 0.443 163 G N -0.780 108.008 108.800 -0.020 0.000 2.422 163 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.218 163 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.218 163 G C 1.472 176.364 174.900 -0.015 0.000 1.146 163 G CA 1.256 46.345 45.100 -0.019 0.000 0.769 163 G HN 0.315 nan 8.290 nan 0.000 0.547 164 M N 0.604 120.195 119.600 -0.015 0.000 2.213 164 M HA 0.031 4.511 4.480 -0.001 0.000 0.263 164 M C 2.326 178.620 176.300 -0.009 0.000 1.062 164 M CA 0.992 56.284 55.300 -0.013 0.000 1.105 164 M CB -0.786 31.805 32.600 -0.014 0.000 1.385 164 M HN 0.228 nan 8.290 nan 0.000 0.417 165 K N -0.927 119.467 120.400 -0.010 0.000 2.280 165 K HA -0.064 4.256 4.320 -0.001 0.000 0.202 165 K C 1.746 178.343 176.600 -0.004 0.000 1.047 165 K CA 0.886 57.169 56.287 -0.007 0.000 0.942 165 K CB 0.171 32.666 32.500 -0.008 0.000 0.739 165 K HN 0.164 nan 8.250 nan 0.000 0.457 166 V N -0.861 119.051 119.914 -0.004 0.000 3.451 166 V HA 0.166 4.285 4.120 -0.001 0.000 0.288 166 V C 0.475 176.572 176.094 0.005 0.000 1.502 166 V CA 0.704 63.004 62.300 -0.000 0.000 1.026 166 V CB 1.091 32.912 31.823 -0.004 0.000 0.840 166 V HN 0.501 nan 8.190 nan 0.000 0.437 167 G N 1.279 110.081 108.800 0.002 0.000 2.130 167 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.216 167 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.216 167 G C -0.151 174.748 174.900 -0.002 0.000 0.999 167 G CA 0.384 45.487 45.100 0.005 0.000 0.686 167 G HN 0.420 nan 8.290 nan 0.000 0.515 168 M N 1.499 121.094 119.600 -0.008 0.000 2.088 168 M HA 0.623 5.103 4.480 -0.001 0.000 0.346 168 M C -2.387 173.904 176.300 -0.014 0.000 1.111 168 M CA -2.856 52.437 55.300 -0.012 0.000 1.017 168 M CB 1.313 33.903 32.600 -0.016 0.000 1.568 168 M HN -0.053 nan 8.290 nan 0.000 0.445 169 P HA 0.296 nan 4.420 nan 0.000 0.274 169 P C -1.088 176.205 177.300 -0.012 0.000 1.231 169 P CA -0.301 62.796 63.100 -0.005 0.000 0.790 169 P CB 0.670 32.380 31.700 0.017 0.000 0.951 170 T N 2.572 117.118 114.554 -0.014 0.000 2.807 170 T HA 0.522 4.872 4.350 -0.001 0.000 0.279 170 T C -0.338 174.349 174.700 -0.020 0.000 0.993 170 T CA -0.401 61.684 62.100 -0.025 0.000 0.970 170 T CB 0.581 69.430 68.868 -0.032 0.000 0.950 170 T HN 0.314 nan 8.240 nan 0.000 0.441 171 M N 3.222 122.804 119.600 -0.031 0.000 2.149 171 M HA 0.663 5.143 4.480 -0.001 0.000 0.342 171 M C -0.736 175.533 176.300 -0.052 0.000 1.068 171 M CA -0.833 54.450 55.300 -0.029 0.000 0.991 171 M CB 0.846 33.428 32.600 -0.030 0.000 1.596 171 M HN 0.708 nan 8.290 nan 0.000 0.439 172 A N 5.192 127.982 122.820 -0.050 0.000 2.274 172 A HA 0.669 4.989 4.320 -0.001 0.000 0.309 172 A C -0.896 176.643 177.584 -0.076 0.000 1.226 172 A CA -0.599 51.398 52.037 -0.066 0.000 0.853 172 A CB 0.635 19.601 19.000 -0.057 0.000 1.146 172 A HN 0.648 nan 8.150 nan 0.000 0.518 173 V N 2.314 122.167 119.914 -0.102 0.000 2.483 173 V HA 0.519 4.639 4.120 -0.001 0.000 0.295 173 V C 0.632 176.652 176.094 -0.123 0.000 1.035 173 V CA -0.323 61.910 62.300 -0.113 0.000 0.896 173 V CB 1.646 33.400 31.823 -0.114 0.000 0.986 173 V HN 0.974 nan 8.190 nan 0.000 0.447 174 T N 1.220 115.735 114.554 -0.065 0.000 2.747 174 T HA 0.610 4.959 4.350 -0.001 0.000 0.301 174 T C 0.309 175.091 174.700 0.137 0.000 0.952 174 T CA -0.244 61.880 62.100 0.040 0.000 0.983 174 T CB 0.704 69.697 68.868 0.209 0.000 0.930 174 T HN 0.960 nan 8.240 nan 0.000 0.494 175 G N 2.342 111.121 108.800 -0.035 0.000 2.389 175 G HA2 0.616 4.575 3.960 -0.001 0.000 0.328 175 G HA3 0.616 4.575 3.960 -0.001 0.000 0.328 175 G C -0.633 174.476 174.900 0.348 0.000 1.133 175 G CA -0.767 44.404 45.100 0.119 0.000 0.891 175 G HN 0.805 nan 8.290 nan 0.000 0.485 183 D N -1.282 119.085 120.400 -0.056 0.000 2.506 183 D HA 0.021 4.660 4.640 -0.001 0.000 0.254 183 D C 0.731 177.155 176.300 0.208 0.000 1.089 183 D CA -0.638 53.430 54.000 0.113 0.000 1.050 183 D CB 0.746 41.583 40.800 0.063 0.000 1.221 183 D HN -0.085 nan 8.370 nan 0.000 0.589 184 Q N 0.488 120.418 119.800 0.217 0.000 2.045 184 Q HA -0.283 4.057 4.340 -0.001 0.000 0.206 184 Q C 2.022 178.116 176.000 0.157 0.000 0.991 184 Q CA 2.218 58.155 55.803 0.224 0.000 0.851 184 Q CB -0.204 28.612 28.738 0.130 0.000 0.911 184 Q HN 0.701 nan 8.270 nan 0.000 0.418 185 R N -0.829 119.731 120.500 0.100 0.000 2.117 185 R HA -0.223 4.117 4.340 -0.001 0.000 0.243 185 R C 2.240 178.569 176.300 0.049 0.000 1.143 185 R CA 1.720 57.856 56.100 0.060 0.000 0.968 185 R CB -1.056 29.273 30.300 0.050 0.000 0.863 185 R HN 0.410 nan 8.270 nan 0.000 0.444 186 Y N 1.022 121.282 120.300 -0.066 0.000 2.109 186 Y HA -0.156 4.394 4.550 -0.000 0.000 0.285 186 Y C 1.779 177.609 175.900 -0.116 0.000 1.131 186 Y CA 1.698 59.708 58.100 -0.151 0.000 1.121 186 Y CB -0.548 37.723 38.460 -0.315 0.000 0.987 186 Y HN -0.040 nan 8.280 nan 0.000 0.495 187 F N 0.172 120.126 119.950 0.007 0.000 2.250 187 F HA -0.215 4.312 4.527 -0.001 0.000 0.301 187 F C 2.683 178.384 175.800 -0.164 0.000 1.077 187 F CA 1.590 59.531 58.000 -0.098 0.000 1.348 187 F CB -1.107 37.969 39.000 0.127 0.000 1.040 187 F HN 0.033 nan 8.300 nan 0.000 0.509 188 S N 0.286 116.011 115.700 0.040 0.000 2.348 188 S HA -0.193 4.276 4.470 -0.001 0.000 0.221 188 S C 2.099 176.647 174.600 -0.086 0.000 1.033 188 S CA 1.231 59.415 58.200 -0.026 0.000 1.010 188 S CB -0.688 62.501 63.200 -0.019 0.000 0.891 188 S HN 0.323 nan 8.310 nan 0.000 0.442 189 L N 1.668 122.808 121.223 -0.138 0.000 1.990 189 L HA -0.165 4.174 4.340 -0.001 0.000 0.213 189 L C 2.355 179.114 176.870 -0.185 0.000 1.072 189 L CA 2.178 56.924 54.840 -0.157 0.000 0.755 189 L CB -0.829 41.120 42.059 -0.184 0.000 0.889 189 L HN 0.274 nan 8.230 nan 0.000 0.432 190 A N -1.303 121.330 122.820 -0.311 0.000 1.898 190 A HA -0.202 4.117 4.320 -0.001 0.000 0.216 190 A C 2.330 179.854 177.584 -0.099 0.000 1.181 190 A CA 2.357 54.254 52.037 -0.233 0.000 0.620 190 A CB -1.365 17.436 19.000 -0.330 0.000 0.819 190 A HN 0.638 nan 8.150 nan 0.000 0.442 191 T N -1.762 112.755 114.554 -0.063 0.000 2.777 191 T HA -0.154 4.196 4.350 -0.001 0.000 0.266 191 T C 1.971 176.638 174.700 -0.056 0.000 1.040 191 T CA 1.471 63.546 62.100 -0.041 0.000 1.141 191 T CB -0.262 68.585 68.868 -0.036 0.000 0.868 191 T HN 0.394 nan 8.240 nan 0.000 0.444 192 R N 1.526 121.988 120.500 -0.063 0.000 2.075 192 R HA 0.182 4.521 4.340 -0.001 0.000 0.232 192 R C 2.380 178.650 176.300 -0.050 0.000 1.126 192 R CA 1.162 57.228 56.100 -0.058 0.000 0.963 192 R CB -1.011 29.255 30.300 -0.057 0.000 0.858 192 R HN 0.528 nan 8.270 nan 0.000 0.435 193 I N 0.544 121.082 120.570 -0.053 0.000 2.151 193 I HA -0.299 3.870 4.170 -0.001 0.000 0.243 193 I C 2.313 178.407 176.117 -0.037 0.000 1.080 193 I CA 1.584 62.859 61.300 -0.040 0.000 1.339 193 I CB -0.718 37.259 38.000 -0.039 0.000 1.039 193 I HN 0.329 nan 8.210 nan 0.000 0.409 194 A N 0.929 123.724 122.820 -0.042 0.000 1.877 194 A HA -0.164 4.156 4.320 -0.001 0.000 0.216 194 A C 2.592 180.152 177.584 -0.039 0.000 1.186 194 A CA 2.010 54.024 52.037 -0.040 0.000 0.620 194 A CB -0.870 18.104 19.000 -0.044 0.000 0.822 194 A HN 0.450 nan 8.150 nan 0.000 0.443 195 A N -0.432 122.363 122.820 -0.042 0.000 1.908 195 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 195 A C 1.986 179.548 177.584 -0.037 0.000 1.181 195 A CA 2.122 54.134 52.037 -0.042 0.000 0.627 195 A CB -0.551 18.420 19.000 -0.049 0.000 0.818 195 A HN 0.609 nan 8.150 nan 0.000 0.445 196 E N -1.215 118.964 120.200 -0.036 0.000 2.110 196 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 196 E C 1.931 178.515 176.600 -0.026 0.000 0.988 196 E CA 1.351 57.732 56.400 -0.031 0.000 0.804 196 E CB -0.167 29.516 29.700 -0.029 0.000 0.745 196 E HN 0.389 nan 8.360 nan 0.000 0.458 197 M N -1.309 118.275 119.600 -0.027 0.000 2.213 197 M HA 0.066 4.545 4.480 -0.001 0.000 0.263 197 M C 1.663 177.947 176.300 -0.026 0.000 1.062 197 M CA 1.747 57.032 55.300 -0.025 0.000 1.105 197 M CB -0.186 32.397 32.600 -0.027 0.000 1.385 197 M HN 0.371 nan 8.290 nan 0.000 0.417 198 G N -1.967 106.816 108.800 -0.028 0.000 3.288 198 G HA2 0.101 4.061 3.960 -0.001 0.000 0.219 198 G HA3 0.101 4.061 3.960 -0.001 0.000 0.219 198 G C 0.170 175.053 174.900 -0.029 0.000 0.944 198 G CA -0.103 44.981 45.100 -0.027 0.000 0.854 198 G HN 0.705 nan 8.290 nan 0.000 0.632 199 A N 0.337 123.139 122.820 -0.031 0.000 2.520 199 A HA 0.581 4.901 4.320 -0.001 0.000 0.245 199 A C 1.212 178.780 177.584 -0.027 0.000 1.072 199 A CA 0.869 52.889 52.037 -0.029 0.000 0.761 199 A CB 0.491 19.471 19.000 -0.033 0.000 1.004 199 A HN 0.293 nan 8.150 nan 0.000 0.499 200 Q N 0.942 120.731 119.800 -0.018 0.000 2.269 200 Q HA 0.230 4.570 4.340 -0.001 0.000 0.201 200 Q C -0.177 175.818 176.000 -0.008 0.000 0.946 200 Q CA 1.105 56.898 55.803 -0.016 0.000 0.877 200 Q CB 0.092 28.828 28.738 -0.005 0.000 0.963 200 Q HN 0.794 nan 8.270 nan 0.000 0.472 201 I N 0.490 121.070 120.570 0.017 0.000 2.545 201 I HA 0.327 4.497 4.170 -0.001 0.000 0.292 201 I C -0.876 175.252 176.117 0.017 0.000 1.040 201 I CA -1.040 60.290 61.300 0.051 0.000 1.068 201 I CB 2.030 40.113 38.000 0.140 0.000 1.251 201 I HN -0.115 nan 8.210 nan 0.000 0.424 202 I N 4.773 125.350 120.570 0.010 0.000 2.404 202 I HA 0.386 4.556 4.170 -0.001 0.000 0.293 202 I C -0.166 175.944 176.117 -0.011 0.000 0.992 202 I CA -0.632 60.659 61.300 -0.016 0.000 1.149 202 I CB 1.604 39.584 38.000 -0.034 0.000 1.315 202 I HN 0.595 nan 8.210 nan 0.000 0.446 203 K N 3.910 124.284 120.400 -0.044 0.000 2.244 203 K HA 0.671 4.991 4.320 -0.001 0.000 0.260 203 K C -0.635 175.873 176.600 -0.152 0.000 0.951 203 K CA -0.190 56.051 56.287 -0.076 0.000 0.826 203 K CB 1.793 34.240 32.500 -0.088 0.000 1.108 203 K HN 0.775 nan 8.250 nan 0.000 0.433 204 T N 1.814 116.247 114.554 -0.202 0.000 2.671 204 T HA 0.394 4.744 4.350 -0.001 0.000 0.300 204 T C -1.721 172.707 174.700 -0.454 0.000 1.238 204 T CA -0.541 61.362 62.100 -0.329 0.000 1.020 204 T CB 0.267 69.028 68.868 -0.178 0.000 1.503 204 T HN 0.368 nan 8.240 nan 0.000 0.497 205 Y N 0.540 120.634 120.300 -0.345 0.000 2.419 205 Y HA 0.584 5.134 4.550 -0.001 0.000 0.328 205 Y C -0.099 175.661 175.900 -0.235 0.000 1.162 205 Y CA -0.771 57.164 58.100 -0.276 0.000 1.174 205 Y CB 0.744 39.036 38.460 -0.279 0.000 1.228 205 Y HN 0.630 nan 8.280 nan 0.000 0.473 206 Y N 0.948 121.208 120.300 -0.067 0.000 2.301 206 Y HA 0.541 5.090 4.550 -0.001 0.000 0.328 206 Y C -0.889 174.956 175.900 -0.091 0.000 1.242 206 Y CA -0.433 57.482 58.100 -0.308 0.000 1.323 206 Y CB 0.776 38.994 38.460 -0.404 0.000 1.266 206 Y HN 0.360 nan 8.280 nan 0.000 0.527 207 V N 6.147 125.481 119.914 -0.965 0.000 2.638 207 V HA 0.141 4.261 4.120 -0.001 0.000 0.306 207 V C 0.219 175.985 176.094 -0.547 0.000 1.052 207 V CA -0.588 61.494 62.300 -0.364 0.000 0.885 207 V CB 1.894 33.744 31.823 0.046 0.000 0.999 207 V HN 0.962 nan 8.190 nan 0.000 0.424 208 E N 2.461 122.632 120.200 -0.048 0.000 2.204 208 E HA -0.035 4.314 4.350 -0.001 0.000 0.194 208 E C 0.789 177.430 176.600 0.068 0.000 0.989 208 E CA 0.868 57.337 56.400 0.114 0.000 0.824 208 E CB 0.319 30.120 29.700 0.169 0.000 0.756 208 E HN 0.402 nan 8.360 nan 0.000 0.477 209 K N -0.794 119.632 120.400 0.044 0.000 2.358 209 K HA 0.308 4.627 4.320 -0.001 0.000 0.260 209 K C -0.348 176.287 176.600 0.059 0.000 0.956 209 K CA 0.279 56.602 56.287 0.060 0.000 0.834 209 K CB 1.427 33.965 32.500 0.064 0.000 1.102 209 K HN 0.180 nan 8.250 nan 0.000 0.431 210 G N 4.060 112.900 108.800 0.066 0.000 2.141 210 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.231 210 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.231 210 G C 0.310 175.248 174.900 0.064 0.000 0.984 210 G CA 0.185 45.322 45.100 0.061 0.000 0.660 210 G HN 0.693 nan 8.290 nan 0.000 0.525 211 F N 1.526 121.404 119.950 -0.119 0.000 2.161 211 F HA -0.022 4.505 4.527 -0.000 0.000 0.300 211 F C 2.400 178.159 175.800 -0.067 0.000 1.089 211 F CA 2.369 60.273 58.000 -0.160 0.000 1.282 211 F CB 0.033 38.835 39.000 -0.330 0.000 1.010 211 F HN 0.424 nan 8.300 nan 0.000 0.485 212 E N -0.051 120.145 120.200 -0.008 0.000 2.130 212 E HA -0.270 4.079 4.350 -0.001 0.000 0.196 212 E C 2.268 178.783 176.600 -0.141 0.000 0.998 212 E CA 1.529 57.884 56.400 -0.074 0.000 0.806 212 E CB -0.337 29.368 29.700 0.009 0.000 0.738 212 E HN 0.482 nan 8.360 nan 0.000 0.459 213 R N 0.416 120.855 120.500 -0.102 0.000 2.092 213 R HA -0.023 4.316 4.340 -0.001 0.000 0.231 213 R C 2.472 178.687 176.300 -0.141 0.000 1.119 213 R CA 0.778 56.824 56.100 -0.089 0.000 0.970 213 R CB -0.179 30.096 30.300 -0.041 0.000 0.864 213 R HN 0.183 nan 8.270 nan 0.000 0.440 214 I N -0.080 120.361 120.570 -0.215 0.000 2.142 214 I HA -0.283 3.886 4.170 -0.001 0.000 0.240 214 I C 2.152 178.073 176.117 -0.326 0.000 1.078 214 I CA 1.304 62.446 61.300 -0.264 0.000 1.343 214 I CB -0.356 37.437 38.000 -0.344 0.000 1.046 214 I HN -0.000 nan 8.210 nan 0.000 0.405 215 V N 1.161 120.781 119.914 -0.490 0.000 2.287 215 V HA -0.331 3.789 4.120 -0.001 0.000 0.248 215 V C 2.703 178.673 176.094 -0.207 0.000 1.053 215 V CA 2.182 64.264 62.300 -0.363 0.000 1.027 215 V CB -0.938 30.669 31.823 -0.360 0.000 0.646 215 V HN 0.520 nan 8.190 nan 0.000 0.447 216 A N 0.158 122.875 122.820 -0.172 0.000 1.930 216 A HA -0.062 4.258 4.320 -0.001 0.000 0.217 216 A C 2.321 179.846 177.584 -0.098 0.000 1.175 216 A CA 1.773 53.742 52.037 -0.113 0.000 0.627 216 A CB -1.034 17.914 19.000 -0.087 0.000 0.815 216 A HN 0.562 nan 8.150 nan 0.000 0.443 217 G N -1.827 106.912 108.800 -0.103 0.000 2.650 217 G HA2 0.075 4.035 3.960 -0.001 0.000 0.214 217 G HA3 0.075 4.035 3.960 -0.001 0.000 0.214 217 G C 0.562 175.411 174.900 -0.084 0.000 1.136 217 G CA 0.801 45.852 45.100 -0.082 0.000 0.789 217 G HN 0.504 nan 8.290 nan 0.000 0.536 218 C N 1.909 121.147 119.300 -0.104 0.000 2.307 218 C HA 0.557 5.017 4.460 -0.001 0.000 0.340 218 C C -1.050 173.886 174.990 -0.090 0.000 1.275 218 C CA -1.923 57.037 59.018 -0.096 0.000 1.811 218 C CB 1.569 29.241 27.740 -0.113 0.000 2.372 218 C HN 0.228 nan 8.230 nan 0.000 0.531 219 P HA 0.080 nan 4.420 nan 0.000 0.255 219 P C -0.108 177.141 177.300 -0.084 0.000 1.248 219 P CA 0.659 63.715 63.100 -0.074 0.000 0.807 219 P CB -0.081 31.584 31.700 -0.059 0.000 1.150 220 V N -5.342 114.517 119.914 -0.092 0.000 3.160 220 V HA 0.700 4.819 4.120 -0.001 0.000 0.310 220 V C -3.175 172.842 176.094 -0.130 0.000 1.181 220 V CA -3.371 58.864 62.300 -0.108 0.000 1.047 220 V CB 1.206 32.980 31.823 -0.082 0.000 1.068 220 V HN -0.369 nan 8.190 nan 0.000 0.441 221 P HA 0.400 nan 4.420 nan 0.000 0.268 221 P C -0.755 176.513 177.300 -0.052 0.000 1.205 221 P CA 0.371 63.343 63.100 -0.213 0.000 0.771 221 P CB 0.361 31.727 31.700 -0.558 0.000 0.858 222 I N 2.543 123.111 120.570 -0.004 0.000 2.474 222 I HA 0.326 4.496 4.170 -0.001 0.000 0.294 222 I C -0.513 175.680 176.117 0.128 0.000 1.005 222 I CA -0.857 60.469 61.300 0.044 0.000 1.113 222 I CB 1.917 39.915 38.000 -0.003 0.000 1.289 222 I HN -0.030 nan 8.210 nan 0.000 0.436 223 V N 6.821 126.803 119.914 0.114 0.000 2.680 223 V HA 0.489 4.608 4.120 -0.001 0.000 0.309 223 V C -0.259 175.869 176.094 0.057 0.000 1.052 223 V CA -0.668 61.694 62.300 0.104 0.000 0.908 223 V CB 2.206 34.072 31.823 0.073 0.000 1.001 223 V HN 0.548 nan 8.190 nan 0.000 0.431 224 I N 1.961 122.568 120.570 0.062 0.000 2.460 224 I HA 0.928 5.097 4.170 -0.001 0.000 0.298 224 I C 0.229 176.336 176.117 -0.016 0.000 0.989 224 I CA -0.434 60.878 61.300 0.019 0.000 1.173 224 I CB 1.696 39.730 38.000 0.056 0.000 1.338 224 I HN 0.603 nan 8.210 nan 0.000 0.456 225 A N 4.112 126.871 122.820 -0.101 0.000 2.354 225 A HA 0.591 4.911 4.320 -0.001 0.000 0.269 225 A C 1.211 178.894 177.584 0.164 0.000 1.109 225 A CA 0.033 52.064 52.037 -0.010 0.000 0.800 225 A CB 0.716 19.611 19.000 -0.176 0.000 1.045 225 A HN 1.065 nan 8.150 nan 0.000 0.489 226 G N 0.919 109.825 108.800 0.178 0.000 2.402 226 G HA2 0.400 4.360 3.960 -0.001 0.000 0.216 226 G HA3 0.400 4.360 3.960 -0.001 0.000 0.216 226 G C 1.162 176.178 174.900 0.193 0.000 1.162 226 G CA 0.996 46.184 45.100 0.147 0.000 0.777 226 G HN 2.319 nan 8.290 nan 0.000 0.539 227 G N -0.001 108.967 108.800 0.279 0.000 2.632 227 G HA2 -0.152 3.808 3.960 -0.001 0.000 0.224 227 G HA3 -0.152 3.808 3.960 -0.001 0.000 0.224 227 G C 0.104 175.057 174.900 0.087 0.000 1.341 227 G CA 0.056 45.274 45.100 0.197 0.000 0.880 227 G HN 1.091 nan 8.290 nan 0.000 0.566 228 K N 0.205 120.624 120.400 0.033 0.000 2.380 228 K HA 0.474 4.793 4.320 -0.001 0.000 0.267 228 K C 0.480 177.062 176.600 -0.030 0.000 0.990 228 K CA 0.275 56.561 56.287 -0.003 0.000 0.946 228 K CB 0.608 33.103 32.500 -0.008 0.000 0.937 228 K HN 0.680 nan 8.250 nan 0.000 0.491 229 K N 2.395 122.756 120.400 -0.065 0.000 2.489 229 K HA 0.075 4.394 4.320 -0.001 0.000 0.278 229 K C -0.959 175.606 176.600 -0.059 0.000 1.000 229 K CA 0.225 56.458 56.287 -0.090 0.000 1.012 229 K CB 0.228 32.660 32.500 -0.113 0.000 0.903 229 K HN 0.600 nan 8.250 nan 0.000 0.485 230 L N 5.471 126.657 121.223 -0.062 0.000 2.309 230 L HA 0.583 4.923 4.340 -0.001 0.000 0.261 230 L C -2.114 174.728 176.870 -0.046 0.000 1.021 230 L CA -2.796 52.019 54.840 -0.042 0.000 0.823 230 L CB 1.987 44.023 42.059 -0.037 0.000 1.366 230 L HN 0.682 nan 8.230 nan 0.000 0.423 231 P HA 0.029 nan 4.420 nan 0.000 0.266 231 P C -0.321 176.960 177.300 -0.031 0.000 1.195 231 P CA 0.026 63.124 63.100 -0.004 0.000 0.768 231 P CB 0.937 32.654 31.700 0.028 0.000 0.838 232 E N 2.283 122.434 120.200 -0.081 0.000 2.070 232 E HA -0.221 4.129 4.350 -0.001 0.000 0.197 232 E C 2.091 178.633 176.600 -0.096 0.000 1.004 232 E CA 1.285 57.541 56.400 -0.241 0.000 0.805 232 E CB -0.479 28.811 29.700 -0.684 0.000 0.744 232 E HN 0.392 nan 8.360 nan 0.000 0.451 233 R N 0.974 121.563 120.500 0.148 0.000 2.113 233 R HA -0.238 4.101 4.340 -0.001 0.000 0.244 233 R C 1.870 178.214 176.300 0.073 0.000 1.142 233 R CA 1.989 58.256 56.100 0.277 0.000 0.953 233 R CB -0.222 30.227 30.300 0.248 0.000 0.860 233 R HN 0.352 nan 8.270 nan 0.000 0.438 234 E N -0.570 119.645 120.200 0.025 0.000 2.106 234 E HA -0.129 4.221 4.350 -0.001 0.000 0.192 234 E C 1.974 178.552 176.600 -0.038 0.000 0.984 234 E CA 0.988 57.382 56.400 -0.010 0.000 0.806 234 E CB -0.092 29.602 29.700 -0.011 0.000 0.750 234 E HN 0.440 nan 8.360 nan 0.000 0.458 235 A N 1.487 124.274 122.820 -0.054 0.000 1.877 235 A HA -0.164 4.156 4.320 -0.001 0.000 0.216 235 A C 2.225 179.768 177.584 -0.068 0.000 1.186 235 A CA 1.039 53.031 52.037 -0.075 0.000 0.620 235 A CB -0.726 18.214 19.000 -0.100 0.000 0.822 235 A HN 0.122 nan 8.150 nan 0.000 0.443 236 L N -0.730 120.459 121.223 -0.056 0.000 2.042 236 L HA -0.218 4.122 4.340 -0.001 0.000 0.210 236 L C 2.750 179.644 176.870 0.041 0.000 1.076 236 L CA 1.640 56.475 54.840 -0.008 0.000 0.749 236 L CB -0.593 41.471 42.059 0.009 0.000 0.893 236 L HN 0.434 nan 8.230 nan 0.000 0.432 237 E N 0.218 120.426 120.200 0.014 0.000 2.077 237 E HA -0.272 4.077 4.350 -0.001 0.000 0.193 237 E C 2.157 178.750 176.600 -0.013 0.000 0.989 237 E CA 1.626 58.039 56.400 0.023 0.000 0.800 237 E CB -0.117 29.567 29.700 -0.025 0.000 0.746 237 E HN 0.487 nan 8.360 nan 0.000 0.452 238 M N -0.094 119.429 119.600 -0.128 0.000 2.080 238 M HA -0.208 4.272 4.480 -0.001 0.000 0.260 238 M C 2.490 178.601 176.300 -0.315 0.000 1.068 238 M CA 1.738 56.834 55.300 -0.340 0.000 1.109 238 M CB -0.370 32.056 32.600 -0.289 0.000 1.342 238 M HN 0.124 nan 8.290 nan 0.000 0.405 239 C N -0.022 119.197 119.300 -0.134 0.000 2.388 239 C HA -0.226 4.233 4.460 -0.001 0.000 0.277 239 C C 2.309 177.276 174.990 -0.039 0.000 1.210 239 C CA 1.381 60.352 59.018 -0.078 0.000 1.743 239 C CB -1.620 26.115 27.740 -0.009 0.000 2.047 239 C HN 0.925 nan 8.230 nan 0.000 0.458 240 W N 1.055 122.290 121.300 -0.108 0.000 2.321 240 W HA -0.222 4.438 4.660 -0.000 0.000 0.306 240 W C 2.562 179.042 176.519 -0.065 0.000 1.217 240 W CA 1.816 59.125 57.345 -0.060 0.000 1.257 240 W CB -0.334 29.102 29.460 -0.040 0.000 1.145 240 W HN 0.357 nan 8.180 nan 0.000 0.509 241 Q N -0.015 119.872 119.800 0.145 0.000 2.050 241 Q HA -0.176 4.163 4.340 -0.001 0.000 0.202 241 Q C 2.405 178.361 176.000 -0.075 0.000 0.980 241 Q CA 1.926 57.753 55.803 0.040 0.000 0.840 241 Q CB -1.429 27.268 28.738 -0.068 0.000 0.898 241 Q HN 0.432 nan 8.270 nan 0.000 0.424 242 A N 1.493 124.185 122.820 -0.214 0.000 1.865 242 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 242 A C 2.103 179.713 177.584 0.042 0.000 1.191 242 A CA 1.516 53.506 52.037 -0.078 0.000 0.623 242 A CB -0.621 18.279 19.000 -0.168 0.000 0.826 242 A HN 0.268 nan 8.150 nan 0.000 0.444 243 I N 0.348 120.856 120.570 -0.104 0.000 2.127 243 I HA -0.227 3.943 4.170 -0.001 0.000 0.241 243 I C 2.198 178.185 176.117 -0.216 0.000 1.075 243 I CA 2.203 63.420 61.300 -0.139 0.000 1.334 243 I CB -1.666 36.207 38.000 -0.211 0.000 1.040 243 I HN 0.431 nan 8.210 nan 0.000 0.405 244 D N 0.699 120.826 120.400 -0.454 0.000 2.182 244 D HA -0.229 4.411 4.640 -0.001 0.000 0.201 244 D C 1.892 178.098 176.300 -0.156 0.000 0.986 244 D CA 1.259 54.964 54.000 -0.492 0.000 0.847 244 D CB 0.031 40.266 40.800 -0.942 0.000 0.942 244 D HN 0.415 nan 8.370 nan 0.000 0.467 245 Q N -1.479 118.324 119.800 0.006 0.000 2.246 245 Q HA 0.306 4.646 4.340 -0.001 0.000 0.202 245 Q C 0.864 176.950 176.000 0.144 0.000 0.883 245 Q CA 0.364 56.260 55.803 0.156 0.000 0.952 245 Q CB 0.951 29.921 28.738 0.387 0.000 1.078 245 Q HN 0.359 nan 8.270 nan 0.000 0.493 246 G N 0.281 109.127 108.800 0.077 0.000 2.148 246 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.203 246 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.203 246 G C 0.220 175.151 174.900 0.053 0.000 0.993 246 G CA -0.195 44.919 45.100 0.024 0.000 0.661 246 G HN 0.481 nan 8.290 nan 0.000 0.518 247 A N 0.149 123.076 122.820 0.179 0.000 2.425 247 A HA 0.694 5.014 4.320 -0.001 0.000 0.242 247 A C 1.437 179.080 177.584 0.098 0.000 1.077 247 A CA 1.174 53.323 52.037 0.187 0.000 0.781 247 A CB 0.487 19.668 19.000 0.301 0.000 1.020 247 A HN 0.959 nan 8.150 nan 0.000 0.494 248 S N -0.009 115.763 115.700 0.120 0.000 2.535 248 S HA 0.444 4.914 4.470 -0.001 0.000 0.214 248 S C 0.710 175.459 174.600 0.249 0.000 0.980 248 S CA 0.460 58.753 58.200 0.156 0.000 0.907 248 S CB 0.136 63.410 63.200 0.122 0.000 0.790 248 S HN 1.489 nan 8.310 nan 0.000 0.510 249 G N 0.773 109.682 108.800 0.181 0.000 2.451 249 G HA2 0.491 4.451 3.960 -0.001 0.000 0.292 249 G HA3 0.491 4.451 3.960 -0.001 0.000 0.292 249 G C -1.652 173.294 174.900 0.076 0.000 1.427 249 G CA -0.243 44.924 45.100 0.111 0.000 0.792 249 G HN 0.515 nan 8.290 nan 0.000 0.498 250 V N -1.871 118.070 119.914 0.046 0.000 2.876 250 V HA 0.862 4.982 4.120 -0.001 0.000 0.312 250 V C -1.613 174.500 176.094 0.033 0.000 1.085 250 V CA -0.945 61.376 62.300 0.035 0.000 0.945 250 V CB 2.154 33.989 31.823 0.020 0.000 1.017 250 V HN 0.837 nan 8.190 nan 0.000 0.428 251 D N 4.921 125.346 120.400 0.042 0.000 2.440 251 D HA 0.460 5.099 4.640 -0.001 0.000 0.239 251 D C -0.509 175.852 176.300 0.101 0.000 1.084 251 D CA -0.474 53.569 54.000 0.073 0.000 0.843 251 D CB 1.459 42.301 40.800 0.069 0.000 1.097 251 D HN 0.547 nan 8.370 nan 0.000 0.531 252 M N 3.737 123.401 119.600 0.106 0.000 2.069 252 M HA 0.343 4.823 4.480 -0.001 0.000 0.349 252 M C 1.091 177.500 176.300 0.182 0.000 1.194 252 M CA -0.487 54.870 55.300 0.094 0.000 1.081 252 M CB 0.816 33.434 32.600 0.030 0.000 1.500 252 M HN 0.557 nan 8.290 nan 0.000 0.438 253 G N 2.934 111.889 108.800 0.259 0.000 2.648 253 G HA2 -0.051 3.909 3.960 -0.001 0.000 0.217 253 G HA3 -0.051 3.909 3.960 -0.001 0.000 0.217 253 G C 1.402 176.199 174.900 -0.172 0.000 1.386 253 G CA 0.144 45.602 45.100 0.596 0.000 0.920 253 G HN 0.535 nan 8.290 nan 0.000 0.540 254 R N 0.597 120.799 120.500 -0.496 0.000 2.117 254 R HA -0.036 4.303 4.340 -0.001 0.000 0.243 254 R C 2.277 178.133 176.300 -0.739 0.000 1.143 254 R CA 1.307 56.767 56.100 -1.067 0.000 0.968 254 R CB -0.341 29.718 30.300 -0.403 0.000 0.863 254 R HN 0.279 nan 8.270 nan 0.000 0.444 255 N N -0.097 118.392 118.700 -0.353 0.000 2.585 255 N HA -0.093 4.646 4.740 -0.001 0.000 0.188 255 N C 1.093 176.473 175.510 -0.216 0.000 1.102 255 N CA 0.999 53.913 53.050 -0.227 0.000 0.920 255 N CB 0.231 38.642 38.487 -0.126 0.000 0.963 255 N HN 0.327 nan 8.380 nan 0.000 0.447 256 I N -0.894 119.524 120.570 -0.253 0.000 3.534 256 I HA -0.044 4.125 4.170 -0.001 0.000 0.251 256 I C 1.619 177.684 176.117 -0.087 0.000 1.136 256 I CA 0.183 61.422 61.300 -0.102 0.000 1.475 256 I CB -0.520 37.520 38.000 0.066 0.000 1.526 256 I HN -0.097 nan 8.210 nan 0.000 0.454 257 F N 1.300 121.256 119.950 0.009 0.000 2.333 257 F HA -0.095 4.432 4.527 -0.001 0.000 0.300 257 F C 2.248 178.032 175.800 -0.026 0.000 1.083 257 F CA 0.892 58.884 58.000 -0.013 0.000 1.395 257 F CB -1.001 37.999 39.000 0.001 0.000 1.056 257 F HN 0.065 nan 8.300 nan 0.000 0.529 258 Q N 0.497 120.089 119.800 -0.347 0.000 2.354 258 Q HA 0.053 4.392 4.340 -0.001 0.000 0.203 258 Q C 1.038 176.964 176.000 -0.123 0.000 0.933 258 Q CA 0.225 55.905 55.803 -0.205 0.000 0.901 258 Q CB 0.125 28.686 28.738 -0.294 0.000 1.007 258 Q HN 0.382 nan 8.270 nan 0.000 0.495 259 S N 0.924 116.553 115.700 -0.119 0.000 2.563 259 S HA -0.069 4.401 4.470 -0.001 0.000 0.284 259 S C 0.553 175.138 174.600 -0.025 0.000 1.331 259 S CA -0.398 57.774 58.200 -0.047 0.000 1.047 259 S CB 0.498 63.678 63.200 -0.033 0.000 0.859 259 S HN 0.181 nan 8.310 nan 0.000 0.514 260 D N 1.481 121.875 120.400 -0.009 0.000 2.264 260 D HA -0.039 4.600 4.640 -0.001 0.000 0.208 260 D C 0.208 176.292 176.300 -0.361 0.000 0.966 260 D CA 1.188 55.083 54.000 -0.175 0.000 0.864 260 D CB -0.055 40.620 40.800 -0.208 0.000 0.933 260 D HN 0.631 nan 8.370 nan 0.000 0.499 261 H N -0.761 118.338 119.070 0.047 0.000 2.348 261 H HA 0.190 4.745 4.556 -0.001 0.000 0.232 261 H C -1.755 173.608 175.328 0.059 0.000 1.419 261 H CA -1.363 54.713 56.048 0.047 0.000 1.416 261 H CB 1.605 31.394 29.762 0.045 0.000 1.510 261 H HN -0.019 nan 8.280 nan 0.000 0.507 262 P HA -0.168 nan 4.420 nan 0.000 0.213 262 P C 1.909 179.211 177.300 0.003 0.000 1.170 262 P CA 0.727 63.844 63.100 0.030 0.000 0.898 262 P CB 0.479 32.183 31.700 0.007 0.000 0.787 263 V N 0.085 119.969 119.914 -0.050 0.000 2.392 263 V HA -0.282 3.838 4.120 -0.001 0.000 0.249 263 V C 2.455 178.473 176.094 -0.125 0.000 1.059 263 V CA 2.249 64.434 62.300 -0.192 0.000 1.051 263 V CB -1.758 29.893 31.823 -0.286 0.000 0.658 263 V HN 0.101 nan 8.190 nan 0.000 0.455 264 A N -0.571 122.249 122.820 0.000 0.000 1.883 264 A HA -0.295 4.024 4.320 -0.001 0.000 0.217 264 A C 2.165 179.827 177.584 0.129 0.000 1.186 264 A CA 2.450 54.528 52.037 0.069 0.000 0.624 264 A CB -0.579 18.477 19.000 0.093 0.000 0.822 264 A HN 0.464 nan 8.150 nan 0.000 0.444 265 M N -0.192 119.476 119.600 0.114 0.000 2.080 265 M HA -0.135 4.344 4.480 -0.001 0.000 0.260 265 M C 2.097 178.368 176.300 -0.049 0.000 1.068 265 M CA 1.893 57.156 55.300 -0.063 0.000 1.109 265 M CB -0.691 31.831 32.600 -0.129 0.000 1.342 265 M HN 0.456 nan 8.290 nan 0.000 0.405 266 M N -0.361 119.222 119.600 -0.029 0.000 2.117 266 M HA -0.244 4.236 4.480 -0.001 0.000 0.262 266 M C 1.888 178.183 176.300 -0.009 0.000 1.065 266 M CA 1.709 57.002 55.300 -0.012 0.000 1.114 266 M CB -0.680 31.925 32.600 0.009 0.000 1.361 266 M HN 0.233 nan 8.290 nan 0.000 0.408 267 K N 0.670 121.060 120.400 -0.017 0.000 2.097 267 K HA -0.056 4.263 4.320 -0.001 0.000 0.206 267 K C 2.159 178.781 176.600 0.037 0.000 1.049 267 K CA 1.435 57.731 56.287 0.015 0.000 0.933 267 K CB -0.480 32.024 32.500 0.006 0.000 0.717 267 K HN 0.288 nan 8.250 nan 0.000 0.442 268 A N 1.766 124.603 122.820 0.028 0.000 1.865 268 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 268 A C 2.529 180.129 177.584 0.026 0.000 1.191 268 A CA 1.818 53.872 52.037 0.029 0.000 0.623 268 A CB -0.878 18.103 19.000 -0.032 0.000 0.826 268 A HN 0.085 nan 8.150 nan 0.000 0.444 269 V N 0.483 120.394 119.914 -0.005 0.000 2.343 269 V HA -0.309 3.810 4.120 -0.001 0.000 0.247 269 V C 2.669 178.759 176.094 -0.006 0.000 1.051 269 V CA 2.080 64.378 62.300 -0.002 0.000 1.036 269 V CB -1.070 30.744 31.823 -0.015 0.000 0.654 269 V HN 0.631 nan 8.190 nan 0.000 0.451 270 Q N 0.404 120.184 119.800 -0.033 0.000 2.077 270 Q HA -0.269 4.070 4.340 -0.001 0.000 0.206 270 Q C 2.472 178.448 176.000 -0.040 0.000 0.989 270 Q CA 2.074 57.805 55.803 -0.119 0.000 0.853 270 Q CB -0.614 28.070 28.738 -0.089 0.000 0.907 270 Q HN 0.663 nan 8.270 nan 0.000 0.418 271 A N 0.904 123.785 122.820 0.101 0.000 1.865 271 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 271 A C 2.472 180.154 177.584 0.163 0.000 1.191 271 A CA 1.719 53.880 52.037 0.207 0.000 0.623 271 A CB -0.909 18.198 19.000 0.177 0.000 0.826 271 A HN 0.209 nan 8.150 nan 0.000 0.444 272 V N -0.472 119.521 119.914 0.132 0.000 2.295 272 V HA -0.239 3.881 4.120 -0.001 0.000 0.246 272 V C 2.597 178.737 176.094 0.077 0.000 1.049 272 V CA 2.099 64.490 62.300 0.151 0.000 1.024 272 V CB -0.722 31.194 31.823 0.155 0.000 0.648 272 V HN 0.385 nan 8.190 nan 0.000 0.447 273 V N -0.610 119.339 119.914 0.058 0.000 2.244 273 V HA -0.241 3.878 4.120 -0.001 0.000 0.244 273 V C 2.216 178.370 176.094 0.100 0.000 1.042 273 V CA 2.237 64.584 62.300 0.079 0.000 1.006 273 V CB -0.809 31.103 31.823 0.149 0.000 0.641 273 V HN 0.622 nan 8.190 nan 0.000 0.446 274 H N -1.479 117.469 119.070 -0.202 0.000 2.431 274 H HA 0.024 4.580 4.556 -0.000 0.000 0.295 274 H C 1.958 177.121 175.328 -0.276 0.000 1.038 274 H CA 1.230 57.083 56.048 -0.324 0.000 1.360 274 H CB 0.279 29.687 29.762 -0.591 0.000 1.433 274 H HN 0.481 nan 8.280 nan 0.000 0.536 275 H N -0.443 118.728 119.070 0.168 0.000 2.622 275 H HA 0.098 4.653 4.556 -0.001 0.000 0.269 275 H C 0.672 176.057 175.328 0.095 0.000 0.977 275 H CA -0.052 56.064 56.048 0.112 0.000 1.179 275 H CB 0.597 30.419 29.762 0.100 0.000 1.458 275 H HN 0.350 nan 8.280 nan 0.000 0.531 276 N N 0.694 119.498 118.700 0.174 0.000 2.979 276 N HA -0.161 4.579 4.740 -0.001 0.000 0.234 276 N C -0.275 175.374 175.510 0.231 0.000 0.938 276 N CA 0.470 53.614 53.050 0.157 0.000 0.961 276 N CB -0.585 37.982 38.487 0.133 0.000 1.089 276 N HN 0.378 nan 8.380 nan 0.000 0.576 277 E N 1.291 121.632 120.200 0.234 0.000 2.467 277 E HA -0.015 4.335 4.350 -0.001 0.000 0.264 277 E C 0.891 177.679 176.600 0.313 0.000 1.020 277 E CA 0.577 57.110 56.400 0.222 0.000 0.945 277 E CB 0.531 30.337 29.700 0.178 0.000 0.942 277 E HN 0.351 nan 8.360 nan 0.000 0.449 278 T N -0.188 114.489 114.554 0.205 0.000 2.860 278 T HA 0.291 4.640 4.350 -0.001 0.000 0.299 278 T C 1.358 176.023 174.700 -0.059 0.000 1.045 278 T CA -0.019 62.101 62.100 0.032 0.000 1.071 278 T CB 1.210 70.024 68.868 -0.090 0.000 0.985 278 T HN 0.414 nan 8.240 nan 0.000 0.537 279 A N 2.817 125.429 122.820 -0.348 0.000 1.903 279 A HA -0.161 4.159 4.320 -0.001 0.000 0.219 279 A C 2.026 179.594 177.584 -0.027 0.000 1.191 279 A CA 2.393 54.354 52.037 -0.126 0.000 0.638 279 A CB -1.243 17.623 19.000 -0.224 0.000 0.823 279 A HN 0.948 nan 8.150 nan 0.000 0.451 280 D N -0.740 119.606 120.400 -0.089 0.000 2.084 280 D HA -0.137 4.503 4.640 -0.001 0.000 0.194 280 D C 2.203 178.530 176.300 0.044 0.000 0.990 280 D CA 1.383 55.363 54.000 -0.034 0.000 0.826 280 D CB -0.439 40.308 40.800 -0.089 0.000 0.971 280 D HN 0.452 nan 8.370 nan 0.000 0.453 281 R N 0.671 121.189 120.500 0.030 0.000 2.096 281 R HA -0.122 4.218 4.340 -0.001 0.000 0.240 281 R C 2.316 178.681 176.300 0.109 0.000 1.139 281 R CA 1.348 57.486 56.100 0.063 0.000 0.952 281 R CB -0.502 29.832 30.300 0.057 0.000 0.854 281 R HN 0.149 nan 8.270 nan 0.000 0.436 282 A N 0.867 123.757 122.820 0.117 0.000 1.869 282 A HA -0.280 4.039 4.320 -0.001 0.000 0.218 282 A C 2.062 179.748 177.584 0.169 0.000 1.203 282 A CA 1.747 53.863 52.037 0.132 0.000 0.638 282 A CB -1.123 17.956 19.000 0.131 0.000 0.831 282 A HN 0.557 nan 8.150 nan 0.000 0.450 283 Y N 0.606 120.942 120.300 0.060 0.000 2.207 283 Y HA -0.261 4.288 4.550 -0.001 0.000 0.287 283 Y C 2.369 178.358 175.900 0.148 0.000 1.156 283 Y CA 2.231 60.400 58.100 0.114 0.000 1.182 283 Y CB -0.151 38.347 38.460 0.064 0.000 0.979 283 Y HN 0.503 nan 8.280 nan 0.000 0.521 284 E N 0.219 120.669 120.200 0.418 0.000 2.051 284 E HA -0.227 4.122 4.350 -0.001 0.000 0.192 284 E C 2.236 178.914 176.600 0.129 0.000 0.991 284 E CA 1.431 57.990 56.400 0.265 0.000 0.799 284 E CB -0.377 29.401 29.700 0.131 0.000 0.748 284 E HN 0.517 nan 8.360 nan 0.000 0.449 285 L N 0.728 122.012 121.223 0.101 0.000 2.275 285 L HA -0.138 4.202 4.340 -0.001 0.000 0.215 285 L C 2.170 179.058 176.870 0.029 0.000 1.119 285 L CA 1.620 56.488 54.840 0.047 0.000 0.790 285 L CB -1.347 40.742 42.059 0.050 0.000 0.919 285 L HN 0.141 nan 8.230 nan 0.000 0.443 286 Y N 1.504 121.744 120.300 -0.100 0.000 2.053 286 Y HA -0.263 4.287 4.550 -0.001 0.000 0.277 286 Y C 2.484 178.249 175.900 -0.225 0.000 1.159 286 Y CA 2.245 60.211 58.100 -0.223 0.000 1.125 286 Y CB -0.848 37.331 38.460 -0.469 0.000 0.969 286 Y HN 0.174 nan 8.280 nan 0.000 0.492 287 L N -0.295 120.645 121.223 -0.471 0.000 2.083 287 L HA -0.205 4.135 4.340 -0.001 0.000 0.209 287 L C 2.955 179.646 176.870 -0.299 0.000 1.083 287 L CA 1.714 56.259 54.840 -0.492 0.000 0.752 287 L CB -0.837 41.146 42.059 -0.127 0.000 0.899 287 L HN 0.389 nan 8.230 nan 0.000 0.433 288 S N -0.307 115.300 115.700 -0.154 0.000 2.365 288 S HA -0.226 4.244 4.470 -0.001 0.000 0.225 288 S C 1.901 176.430 174.600 -0.118 0.000 1.039 288 S CA 1.580 59.720 58.200 -0.100 0.000 1.033 288 S CB -0.194 62.980 63.200 -0.043 0.000 0.887 288 S HN 0.417 nan 8.310 nan 0.000 0.447 289 E N 1.306 121.428 120.200 -0.130 0.000 2.347 289 E HA 0.073 4.422 4.350 -0.001 0.000 0.196 289 E C 0.878 177.400 176.600 -0.129 0.000 1.008 289 E CA 0.327 56.665 56.400 -0.103 0.000 0.852 289 E CB -0.183 29.479 29.700 -0.063 0.000 0.783 289 E HN 0.630 nan 8.360 nan 0.000 0.505 290 K N 0.000 120.250 120.400 -0.250 0.000 2.780 290 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 290 K CA 0.000 56.148 56.287 -0.232 0.000 0.838 290 K CB 0.000 32.150 32.500 -0.583 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543