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 3fct_1_D DATA FIRST_RESID 1 DATA SEQUENCE QVQLLESGAE LVKPGASVKL ScKASGYTFT SYWMHWVKQR PGRGLEWIGM DATA SEQUENCE IDPNSGGTKY NEKFKSKATL TVDKPSNTAY MQLSSLTSED SAVYYcTRRD DATA SEQUENCE MDYWGAGTTV TVSSASTKGP SVFPLAPSSK STSGGTAALG cLVKDYFPEP DATA SEQUENCE VTVSWNSGAL TSGVHTFPAV LQSSGLYSLS SVVTVPSSSL GTQTYIcNVN DATA SEQUENCE HKPSNTKVDK KIVPKS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.963 176.000 -0.062 0.000 1.003 1 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 1 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 2 V N 2.609 122.428 119.914 -0.159 0.000 2.439 2 V HA 0.193 4.314 4.120 0.002 0.000 0.271 2 V C -0.207 175.803 176.094 -0.140 0.000 1.040 2 V CA 0.076 62.215 62.300 -0.269 0.000 1.002 2 V CB 0.606 31.893 31.823 -0.893 0.000 1.000 2 V HN 0.390 nan 8.190 nan 0.000 0.477 3 Q N 5.195 124.967 119.800 -0.047 0.000 2.365 3 Q HA 0.582 4.923 4.340 0.002 0.000 0.269 3 Q C -0.851 175.156 176.000 0.013 0.000 1.061 3 Q CA -0.581 55.222 55.803 -0.000 0.000 0.816 3 Q CB 2.985 31.722 28.738 -0.002 0.000 1.325 3 Q HN 0.621 nan 8.270 nan 0.000 0.446 4 L N 3.198 124.437 121.223 0.026 0.000 2.502 4 L HA 0.262 4.603 4.340 0.002 0.000 0.247 4 L C -0.344 176.518 176.870 -0.013 0.000 1.180 4 L CA -0.811 54.033 54.840 0.006 0.000 0.956 4 L CB 0.733 42.798 42.059 0.010 0.000 1.282 4 L HN 0.349 nan 8.230 nan 0.000 0.470 5 L N 2.504 123.709 121.223 -0.030 0.000 2.562 5 L HA 0.126 4.467 4.340 0.002 0.000 0.271 5 L C 0.202 177.048 176.870 -0.040 0.000 1.167 5 L CA 0.962 55.784 54.840 -0.030 0.000 0.917 5 L CB 0.327 42.363 42.059 -0.039 0.000 1.187 5 L HN 0.480 nan 8.230 nan 0.000 0.482 6 E N 2.650 122.837 120.200 -0.022 0.000 2.227 6 E HA 0.479 4.830 4.350 0.002 0.000 0.268 6 E C -0.360 176.244 176.600 0.005 0.000 0.907 6 E CA -0.715 55.676 56.400 -0.015 0.000 0.786 6 E CB 1.376 31.062 29.700 -0.024 0.000 1.191 6 E HN 0.819 nan 8.360 nan 0.000 0.411 7 S N 1.458 117.177 115.700 0.031 0.000 2.572 7 S HA 0.229 4.700 4.470 0.002 0.000 0.262 7 S C 0.617 175.225 174.600 0.014 0.000 1.375 7 S CA -0.254 57.964 58.200 0.030 0.000 0.996 7 S CB 0.796 64.030 63.200 0.056 0.000 0.892 7 S HN 0.573 nan 8.310 nan 0.000 0.562 8 G N -0.715 108.084 108.800 -0.001 0.000 2.552 8 G HA2 0.650 4.611 3.960 0.002 0.000 0.318 8 G HA3 0.650 4.611 3.960 0.002 0.000 0.318 8 G C 0.045 174.933 174.900 -0.020 0.000 1.240 8 G CA -0.867 44.222 45.100 -0.018 0.000 1.002 8 G HN 1.346 nan 8.290 nan 0.000 0.493 9 A N -0.563 122.235 122.820 -0.037 0.000 2.630 9 A HA 0.317 4.638 4.320 0.002 0.000 0.231 9 A C 0.300 177.860 177.584 -0.039 0.000 1.023 9 A CA 1.277 53.289 52.037 -0.041 0.000 0.773 9 A CB -0.029 18.925 19.000 -0.078 0.000 0.923 9 A HN 0.790 nan 8.150 nan 0.000 0.497 10 E N 0.477 120.667 120.200 -0.017 0.000 2.278 10 E HA 0.536 4.887 4.350 0.002 0.000 0.272 10 E C -1.646 174.954 176.600 -0.000 0.000 0.890 10 E CA -0.584 55.809 56.400 -0.012 0.000 0.770 10 E CB 1.381 31.080 29.700 -0.001 0.000 1.212 10 E HN 0.669 nan 8.360 nan 0.000 0.415 11 L N 6.077 127.301 121.223 0.002 0.000 2.280 11 L HA 0.654 4.995 4.340 0.002 0.000 0.287 11 L C -1.293 175.604 176.870 0.046 0.000 1.023 11 L CA -0.844 54.014 54.840 0.030 0.000 0.819 11 L CB 1.289 43.376 42.059 0.046 0.000 1.212 11 L HN 0.420 nan 8.230 nan 0.000 0.420 12 V N 2.209 122.156 119.914 0.056 0.000 2.540 12 V HA 0.619 4.739 4.120 0.002 0.000 0.302 12 V C -0.096 176.036 176.094 0.064 0.000 1.035 12 V CA -0.982 61.346 62.300 0.047 0.000 0.873 12 V CB 1.365 33.203 31.823 0.026 0.000 0.992 12 V HN 0.735 nan 8.190 nan 0.000 0.428 13 K N 4.317 124.749 120.400 0.054 0.000 2.326 13 K HA 0.382 4.703 4.320 0.002 0.000 0.275 13 K C -2.542 174.085 176.600 0.045 0.000 1.018 13 K CA -1.389 54.931 56.287 0.055 0.000 0.962 13 K CB 0.522 33.048 32.500 0.043 0.000 0.953 13 K HN 0.527 nan 8.250 nan 0.000 0.475 14 P HA -0.146 nan 4.420 nan 0.000 0.261 14 P C 0.653 177.970 177.300 0.029 0.000 1.173 14 P CA 1.215 64.340 63.100 0.041 0.000 0.760 14 P CB 0.510 32.235 31.700 0.041 0.000 0.783 15 G N 1.724 110.540 108.800 0.025 0.000 2.320 15 G HA2 -0.268 3.693 3.960 0.002 0.000 0.242 15 G HA3 -0.268 3.693 3.960 0.002 0.000 0.242 15 G C 0.656 175.562 174.900 0.010 0.000 1.033 15 G CA 0.159 45.269 45.100 0.016 0.000 0.620 15 G HN 0.845 nan 8.290 nan 0.000 0.517 16 A N -0.213 122.615 122.820 0.013 0.000 2.307 16 A HA 0.719 5.040 4.320 0.002 0.000 0.271 16 A C 0.831 178.413 177.584 -0.003 0.000 1.188 16 A CA 1.475 53.515 52.037 0.005 0.000 0.810 16 A CB 0.476 19.482 19.000 0.010 0.000 1.123 16 A HN 1.858 nan 8.150 nan 0.000 0.509 17 S N -2.154 113.537 115.700 -0.014 0.000 2.541 17 S HA 0.558 5.029 4.470 0.002 0.000 0.280 17 S C -1.319 173.257 174.600 -0.040 0.000 1.112 17 S CA -0.301 57.882 58.200 -0.029 0.000 0.925 17 S CB 1.439 64.619 63.200 -0.033 0.000 1.067 17 S HN 1.681 nan 8.310 nan 0.000 0.479 18 V N 3.763 123.639 119.914 -0.062 0.000 2.680 18 V HA 0.807 4.928 4.120 0.002 0.000 0.309 18 V C -1.139 174.895 176.094 -0.100 0.000 1.052 18 V CA -0.781 61.476 62.300 -0.073 0.000 0.908 18 V CB 1.951 33.727 31.823 -0.078 0.000 1.001 18 V HN 0.929 nan 8.190 nan 0.000 0.431 19 K N 6.615 126.968 120.400 -0.078 0.000 2.347 19 K HA 0.543 4.864 4.320 0.002 0.000 0.262 19 K C -1.089 175.504 176.600 -0.012 0.000 1.052 19 K CA -0.234 56.009 56.287 -0.073 0.000 0.946 19 K CB 0.378 32.829 32.500 -0.082 0.000 1.220 19 K HN 0.705 nan 8.250 nan 0.000 0.450 20 L N 2.902 124.090 121.223 -0.058 0.000 2.395 20 L HA 0.419 4.760 4.340 0.002 0.000 0.269 20 L C 0.200 177.223 176.870 0.256 0.000 1.133 20 L CA -0.584 54.292 54.840 0.060 0.000 0.812 20 L CB 1.379 43.444 42.059 0.010 0.000 1.125 20 L HN 0.806 nan 8.230 nan 0.000 0.452 21 S N 0.655 116.552 115.700 0.328 0.000 2.568 21 S HA 0.608 5.079 4.470 0.002 0.000 0.293 21 S C -0.926 173.771 174.600 0.162 0.000 1.089 21 S CA -0.851 57.484 58.200 0.224 0.000 0.945 21 S CB 2.015 65.307 63.200 0.153 0.000 1.077 21 S HN 0.698 nan 8.310 nan 0.000 0.485 22 c N 2.394 120.977 118.600 -0.028 0.000 2.522 22 c HA 0.630 5.201 4.570 0.002 0.000 0.344 22 c C -0.731 173.228 174.090 -0.218 0.000 1.104 22 c CA -0.470 55.785 56.329 -0.124 0.000 1.317 22 c CB 0.080 42.450 42.510 -0.232 0.000 1.896 22 c HN 1.068 nan 8.230 nan 0.000 0.443 23 K N 4.412 124.696 120.400 -0.194 0.000 2.263 23 K HA 0.703 5.024 4.320 0.002 0.000 0.272 23 K C -0.106 176.376 176.600 -0.197 0.000 1.033 23 K CA -0.049 56.090 56.287 -0.247 0.000 0.884 23 K CB 1.137 33.526 32.500 -0.184 0.000 1.107 23 K HN 0.850 nan 8.250 nan 0.000 0.460 24 A N 2.848 125.498 122.820 -0.283 0.000 2.305 24 A HA 0.617 4.938 4.320 0.002 0.000 0.322 24 A C -0.630 176.807 177.584 -0.246 0.000 1.187 24 A CA -0.438 51.506 52.037 -0.154 0.000 0.825 24 A CB 0.873 19.861 19.000 -0.021 0.000 1.164 24 A HN 0.810 nan 8.150 nan 0.000 0.498 25 S N 0.178 115.801 115.700 -0.130 0.000 2.656 25 S HA 0.750 5.221 4.470 0.002 0.000 0.273 25 S C 0.517 175.112 174.600 -0.007 0.000 1.168 25 S CA 0.154 58.272 58.200 -0.137 0.000 0.817 25 S CB 0.926 64.069 63.200 -0.095 0.000 1.146 25 S HN 2.573 nan 8.310 nan 0.000 0.475 26 G N -0.334 108.456 108.800 -0.016 0.000 2.179 26 G HA2 -0.116 3.845 3.960 0.002 0.000 0.260 26 G HA3 -0.116 3.845 3.960 0.002 0.000 0.260 26 G C -0.199 174.778 174.900 0.129 0.000 0.977 26 G CA 1.179 46.299 45.100 0.033 0.000 0.641 26 G HN 2.199 nan 8.290 nan 0.000 0.533 27 Y N -2.383 117.881 120.300 -0.060 0.000 2.677 27 Y HA 0.650 5.201 4.550 0.001 0.000 0.334 27 Y C -0.135 175.801 175.900 0.060 0.000 1.196 27 Y CA -0.940 57.155 58.100 -0.010 0.000 1.059 27 Y CB 0.244 38.669 38.460 -0.057 0.000 1.315 27 Y HN 0.187 nan 8.280 nan 0.000 0.455 28 T N 4.292 118.883 114.554 0.062 0.000 2.840 28 T HA 0.044 4.395 4.350 0.002 0.000 0.276 28 T C 0.773 175.413 174.700 -0.100 0.000 0.912 28 T CA 0.033 62.116 62.100 -0.029 0.000 1.116 28 T CB -0.467 68.443 68.868 0.069 0.000 0.895 28 T HN 0.633 nan 8.240 nan 0.000 0.570 29 F N 4.259 123.889 119.950 -0.534 0.000 2.079 29 F HA -0.305 4.223 4.527 0.002 0.000 0.296 29 F C 2.468 178.221 175.800 -0.078 0.000 1.084 29 F CA 2.491 60.228 58.000 -0.439 0.000 1.236 29 F CB -1.049 37.760 39.000 -0.320 0.000 0.984 29 F HN 0.593 nan 8.300 nan 0.000 0.488 30 T N -3.101 111.308 114.554 -0.241 0.000 3.113 30 T HA -0.046 4.305 4.350 0.002 0.000 0.263 30 T C 1.877 176.448 174.700 -0.216 0.000 1.143 30 T CA 1.072 62.968 62.100 -0.340 0.000 1.090 30 T CB -0.609 68.145 68.868 -0.190 0.000 0.922 30 T HN 0.273 nan 8.240 nan 0.000 0.521 31 S N 0.018 115.693 115.700 -0.040 0.000 2.528 31 S HA 0.261 4.731 4.470 0.002 0.000 0.219 31 S C -0.509 173.946 174.600 -0.242 0.000 0.985 31 S CA -0.157 57.994 58.200 -0.083 0.000 0.914 31 S CB -0.169 63.051 63.200 0.033 0.000 0.776 31 S HN 0.656 nan 8.310 nan 0.000 0.526 32 Y N -0.873 119.451 120.300 0.041 0.000 2.492 32 Y HA 0.348 4.899 4.550 0.002 0.000 0.346 32 Y C -0.103 175.789 175.900 -0.013 0.000 0.997 32 Y CA -1.724 56.424 58.100 0.079 0.000 1.025 32 Y CB 0.594 39.103 38.460 0.083 0.000 1.263 32 Y HN 0.140 nan 8.280 nan 0.000 0.454 33 W N 3.252 124.558 121.300 0.010 0.000 2.089 33 W HA 0.209 4.869 4.660 0.001 0.000 0.355 33 W C -0.326 176.074 176.519 -0.198 0.000 1.305 33 W CA 0.090 57.365 57.345 -0.117 0.000 1.281 33 W CB 1.029 30.402 29.460 -0.145 0.000 1.183 33 W HN 0.454 nan 8.180 nan 0.000 0.604 34 M N 2.467 122.040 119.600 -0.045 0.000 2.326 34 M HA 0.284 4.765 4.480 0.002 0.000 0.306 34 M C -1.034 175.202 176.300 -0.108 0.000 1.054 34 M CA -0.229 55.012 55.300 -0.099 0.000 0.922 34 M CB 1.213 33.840 32.600 0.045 0.000 1.632 34 M HN 0.228 nan 8.290 nan 0.000 0.436 35 H N 2.263 121.398 119.070 0.109 0.000 2.573 35 H HA 0.519 5.076 4.556 0.001 0.000 0.351 35 H C -1.559 173.747 175.328 -0.036 0.000 1.163 35 H CA -0.249 55.924 56.048 0.208 0.000 1.205 35 H CB 1.163 31.096 29.762 0.285 0.000 1.605 35 H HN 0.742 nan 8.280 nan 0.000 0.525 36 W N 1.393 122.723 121.300 0.050 0.000 2.683 36 W HA 0.440 5.101 4.660 0.001 0.000 0.329 36 W C -0.474 176.018 176.519 -0.045 0.000 1.037 36 W CA -0.716 56.623 57.345 -0.010 0.000 1.232 36 W CB 1.586 31.009 29.460 -0.062 0.000 1.390 36 W HN 0.365 nan 8.180 nan 0.000 0.465 37 V N 0.738 120.805 119.914 0.255 0.000 2.769 37 V HA 0.690 4.810 4.120 0.002 0.000 0.312 37 V C -0.598 175.636 176.094 0.234 0.000 1.061 37 V CA -1.416 61.012 62.300 0.214 0.000 0.931 37 V CB 1.773 33.757 31.823 0.268 0.000 1.010 37 V HN 0.525 nan 8.190 nan 0.000 0.433 38 K N 2.746 123.186 120.400 0.067 0.000 2.156 38 K HA 0.673 4.994 4.320 0.002 0.000 0.250 38 K C -1.021 175.583 176.600 0.007 0.000 0.955 38 K CA -0.695 55.519 56.287 -0.121 0.000 0.855 38 K CB 1.902 34.303 32.500 -0.165 0.000 1.101 38 K HN 0.989 nan 8.250 nan 0.000 0.434 39 Q N 3.155 122.924 119.800 -0.053 0.000 2.371 39 Q HA 0.236 4.577 4.340 0.002 0.000 0.244 39 Q C -1.569 174.431 176.000 0.001 0.000 0.882 39 Q CA -0.711 55.119 55.803 0.044 0.000 0.866 39 Q CB 1.237 30.068 28.738 0.155 0.000 1.399 39 Q HN 0.562 nan 8.270 nan 0.000 0.432 40 R N 2.990 123.501 120.500 0.019 0.000 2.615 40 R HA 0.407 4.748 4.340 0.002 0.000 0.270 40 R C -2.389 173.930 176.300 0.033 0.000 1.081 40 R CA -1.380 54.734 56.100 0.024 0.000 1.154 40 R CB 0.142 30.469 30.300 0.046 0.000 1.063 40 R HN 0.431 nan 8.270 nan 0.000 0.519 41 P HA 0.001 nan 4.420 nan 0.000 0.262 41 P C -0.405 176.916 177.300 0.033 0.000 1.182 41 P CA 0.934 64.053 63.100 0.032 0.000 0.761 41 P CB 0.500 32.221 31.700 0.035 0.000 0.795 42 G N 1.852 110.668 108.800 0.028 0.000 2.325 42 G HA2 -0.172 3.789 3.960 0.002 0.000 0.274 42 G HA3 -0.172 3.789 3.960 0.002 0.000 0.274 42 G C -0.077 174.840 174.900 0.029 0.000 0.921 42 G CA 0.237 45.352 45.100 0.024 0.000 1.340 42 G HN 0.726 nan 8.290 nan 0.000 0.447 43 R N -0.346 120.171 120.500 0.029 0.000 2.741 43 R HA 0.683 5.024 4.340 0.002 0.000 0.274 43 R C 0.426 176.747 176.300 0.035 0.000 1.029 43 R CA 0.196 56.318 56.100 0.036 0.000 0.880 43 R CB 0.148 30.476 30.300 0.046 0.000 1.264 43 R HN 1.030 nan 8.270 nan 0.000 0.465 44 G N 1.533 110.358 108.800 0.043 0.000 2.420 44 G HA2 0.456 4.417 3.960 0.002 0.000 0.284 44 G HA3 0.456 4.417 3.960 0.002 0.000 0.284 44 G C -0.459 174.482 174.900 0.068 0.000 1.177 44 G CA -0.684 44.443 45.100 0.044 0.000 0.841 44 G HN 0.460 nan 8.290 nan 0.000 0.527 45 L N 0.778 122.041 121.223 0.066 0.000 2.483 45 L HA 0.221 4.562 4.340 0.002 0.000 0.275 45 L C 0.465 177.419 176.870 0.141 0.000 1.220 45 L CA 0.431 55.334 54.840 0.104 0.000 0.833 45 L CB 0.379 42.501 42.059 0.106 0.000 1.102 45 L HN 0.503 nan 8.230 nan 0.000 0.490 46 E N 1.006 121.305 120.200 0.166 0.000 2.246 46 E HA 0.155 4.506 4.350 0.002 0.000 0.266 46 E C -1.582 175.134 176.600 0.194 0.000 0.880 46 E CA -0.707 55.819 56.400 0.210 0.000 0.762 46 E CB 1.984 31.841 29.700 0.262 0.000 1.180 46 E HN 0.406 nan 8.360 nan 0.000 0.416 47 W N 5.026 126.360 121.300 0.056 0.000 2.287 47 W HA 0.291 4.952 4.660 0.001 0.000 0.313 47 W C -0.158 176.337 176.519 -0.040 0.000 1.267 47 W CA -0.157 57.193 57.345 0.009 0.000 1.201 47 W CB 0.437 29.896 29.460 -0.002 0.000 1.196 47 W HN 0.639 nan 8.180 nan 0.000 0.536 48 I N 4.292 124.346 120.570 -0.860 0.000 2.685 48 I HA 0.413 4.584 4.170 0.002 0.000 0.251 48 I C 1.328 176.763 176.117 -1.136 0.000 1.102 48 I CA 0.598 61.322 61.300 -0.960 0.000 1.442 48 I CB -0.393 37.146 38.000 -0.767 0.000 1.194 48 I HN 0.538 nan 8.210 nan 0.000 0.448 49 G N 1.093 109.037 108.800 -1.426 0.000 2.349 49 G HA2 0.553 4.514 3.960 0.002 0.000 0.294 49 G HA3 0.553 4.514 3.960 0.002 0.000 0.294 49 G C -1.303 173.410 174.900 -0.312 0.000 1.380 49 G CA -0.561 43.864 45.100 -1.125 0.000 0.811 49 G HN 0.083 nan 8.290 nan 0.000 0.519 50 M N -0.931 118.706 119.600 0.062 0.000 2.622 50 M HA 0.908 5.389 4.480 0.002 0.000 0.276 50 M C -1.746 174.690 176.300 0.227 0.000 1.265 50 M CA -1.109 54.406 55.300 0.360 0.000 0.850 50 M CB 2.825 35.873 32.600 0.747 0.000 1.720 50 M HN 0.837 nan 8.290 nan 0.000 0.465 51 I N 1.586 122.272 120.570 0.194 0.000 2.649 51 I HA 0.311 4.482 4.170 0.002 0.000 0.289 51 I C -1.728 174.152 176.117 -0.396 0.000 1.222 51 I CA -0.361 60.930 61.300 -0.015 0.000 1.046 51 I CB 2.024 40.017 38.000 -0.013 0.000 1.272 51 I HN 0.909 nan 8.210 nan 0.000 0.425 52 D N 9.345 129.322 120.400 -0.706 0.000 2.338 52 D HA 0.232 4.873 4.640 0.002 0.000 0.255 52 D C -1.883 174.033 176.300 -0.640 0.000 1.237 52 D CA -2.097 51.203 54.000 -1.166 0.000 0.883 52 D CB 1.658 41.711 40.800 -1.245 0.000 1.087 52 D HN 0.275 nan 8.370 nan 0.000 0.485 53 P HA -0.135 nan 4.420 nan 0.000 0.217 53 P C 1.029 178.069 177.300 -0.434 0.000 1.148 53 P CA 1.012 63.715 63.100 -0.661 0.000 0.828 53 P CB 0.155 31.066 31.700 -1.316 0.000 0.783 54 N N -0.888 117.565 118.700 -0.413 0.000 2.216 54 N HA -0.048 4.693 4.740 0.002 0.000 0.183 54 N C -0.171 175.223 175.510 -0.193 0.000 1.017 54 N CA 0.482 53.376 53.050 -0.260 0.000 0.861 54 N CB 0.145 38.486 38.487 -0.244 0.000 0.986 54 N HN 0.087 nan 8.380 nan 0.000 0.428 55 S N -1.277 114.283 115.700 -0.233 0.000 2.552 55 S HA 0.430 4.901 4.470 0.002 0.000 0.314 55 S C 0.918 175.444 174.600 -0.123 0.000 1.099 55 S CA -0.763 57.352 58.200 -0.142 0.000 1.070 55 S CB 1.508 64.639 63.200 -0.115 0.000 0.998 55 S HN 0.210 nan 8.310 nan 0.000 0.474 56 G N 2.558 111.323 108.800 -0.059 0.000 2.631 56 G HA2 0.081 4.042 3.960 0.002 0.000 0.221 56 G HA3 0.081 4.042 3.960 0.002 0.000 0.221 56 G C 0.807 175.710 174.900 0.006 0.000 1.095 56 G CA 0.227 45.315 45.100 -0.020 0.000 0.727 56 G HN 1.189 nan 8.290 nan 0.000 0.587 57 G N -0.426 108.376 108.800 0.003 0.000 2.562 57 G HA2 0.419 4.379 3.960 0.002 0.000 0.233 57 G HA3 0.419 4.379 3.960 0.002 0.000 0.233 57 G C 0.399 175.361 174.900 0.103 0.000 1.266 57 G CA 0.819 45.961 45.100 0.069 0.000 0.852 57 G HN 0.779 nan 8.290 nan 0.000 0.581 58 T N -2.138 112.531 114.554 0.191 0.000 2.590 58 T HA 0.755 5.106 4.350 0.002 0.000 0.282 58 T C -0.966 173.909 174.700 0.292 0.000 0.989 58 T CA -0.962 61.269 62.100 0.218 0.000 1.091 58 T CB 2.191 71.157 68.868 0.164 0.000 1.460 58 T HN 0.703 nan 8.240 nan 0.000 0.499 59 K N 0.236 120.778 120.400 0.237 0.000 2.579 59 K HA 0.464 4.785 4.320 0.002 0.000 0.283 59 K C -2.383 174.336 176.600 0.199 0.000 1.069 59 K CA -0.400 56.083 56.287 0.325 0.000 0.977 59 K CB 0.097 32.815 32.500 0.362 0.000 1.334 59 K HN 0.674 nan 8.250 nan 0.000 0.462 60 Y N 1.219 121.593 120.300 0.123 0.000 2.432 60 Y HA 0.491 5.042 4.550 0.001 0.000 0.322 60 Y C 0.997 176.939 175.900 0.069 0.000 1.246 60 Y CA -0.875 57.233 58.100 0.013 0.000 1.268 60 Y CB 1.010 39.486 38.460 0.028 0.000 1.276 60 Y HN 0.536 nan 8.280 nan 0.000 0.499 61 N N 1.273 120.056 118.700 0.140 0.000 2.499 61 N HA 0.011 4.752 4.740 0.002 0.000 0.281 61 N C 0.814 176.505 175.510 0.302 0.000 1.098 61 N CA 0.055 53.266 53.050 0.269 0.000 0.979 61 N CB 1.390 40.042 38.487 0.275 0.000 1.121 61 N HN 0.776 nan 8.380 nan 0.000 0.466 62 E N 3.103 123.440 120.200 0.228 0.000 2.070 62 E HA -0.192 4.159 4.350 0.002 0.000 0.197 62 E C 0.985 177.616 176.600 0.051 0.000 1.004 62 E CA 1.831 58.310 56.400 0.131 0.000 0.805 62 E CB 0.084 29.840 29.700 0.092 0.000 0.744 62 E HN 0.609 nan 8.360 nan 0.000 0.451 63 K N -1.111 119.271 120.400 -0.030 0.000 2.362 63 K HA -0.161 4.160 4.320 0.002 0.000 0.202 63 K C 0.679 176.883 176.600 -0.659 0.000 1.045 63 K CA 1.165 57.206 56.287 -0.410 0.000 0.936 63 K CB -0.123 31.949 32.500 -0.712 0.000 0.747 63 K HN 0.256 nan 8.250 nan 0.000 0.467 64 F N -0.693 119.293 119.950 0.060 0.000 2.781 64 F HA 0.220 4.748 4.527 0.001 0.000 0.322 64 F C 1.516 177.356 175.800 0.067 0.000 1.108 64 F CA -0.601 57.434 58.000 0.059 0.000 1.179 64 F CB 0.194 39.229 39.000 0.057 0.000 1.072 64 F HN -0.297 nan 8.300 nan 0.000 0.545 65 K N 1.611 122.124 120.400 0.188 0.000 2.032 65 K HA -0.240 4.081 4.320 0.002 0.000 0.218 65 K C 2.174 178.748 176.600 -0.044 0.000 1.054 65 K CA 2.470 58.794 56.287 0.062 0.000 0.941 65 K CB -0.639 31.867 32.500 0.010 0.000 0.720 65 K HN 0.392 nan 8.250 nan 0.000 0.449 66 S N -0.052 115.637 115.700 -0.017 0.000 2.395 66 S HA 0.008 4.479 4.470 0.002 0.000 0.225 66 S C 1.939 176.542 174.600 0.004 0.000 1.027 66 S CA 0.480 58.660 58.200 -0.034 0.000 0.965 66 S CB -0.050 63.133 63.200 -0.029 0.000 0.812 66 S HN 0.115 nan 8.310 nan 0.000 0.482 67 K N 2.230 122.662 120.400 0.054 0.000 2.209 67 K HA 0.233 4.554 4.320 0.002 0.000 0.204 67 K C 0.653 177.307 176.600 0.090 0.000 1.048 67 K CA 0.918 57.256 56.287 0.084 0.000 0.940 67 K CB -0.418 32.164 32.500 0.137 0.000 0.729 67 K HN 0.576 nan 8.250 nan 0.000 0.451 68 A N -0.280 122.617 122.820 0.127 0.000 2.454 68 A HA 0.612 4.933 4.320 0.002 0.000 0.302 68 A C -0.935 176.749 177.584 0.166 0.000 1.079 68 A CA -0.506 51.581 52.037 0.084 0.000 0.731 68 A CB 1.718 20.739 19.000 0.037 0.000 1.299 68 A HN 0.034 nan 8.150 nan 0.000 0.413 69 T N 1.604 116.204 114.554 0.077 0.000 2.886 69 T HA 0.616 4.967 4.350 0.002 0.000 0.292 69 T C -0.850 173.860 174.700 0.016 0.000 1.012 69 T CA -0.244 61.950 62.100 0.156 0.000 0.982 69 T CB 0.903 69.801 68.868 0.049 0.000 1.018 69 T HN 0.488 nan 8.240 nan 0.000 0.451 70 L N 3.082 124.348 121.223 0.072 0.000 2.346 70 L HA 0.838 5.179 4.340 0.002 0.000 0.274 70 L C 0.317 177.215 176.870 0.046 0.000 1.007 70 L CA -0.771 54.033 54.840 -0.060 0.000 0.818 70 L CB 2.176 44.123 42.059 -0.187 0.000 1.284 70 L HN 0.863 nan 8.230 nan 0.000 0.424 71 T N -0.603 113.999 114.554 0.081 0.000 2.731 71 T HA 0.785 5.136 4.350 0.002 0.000 0.300 71 T C -0.654 174.181 174.700 0.225 0.000 1.283 71 T CA -0.669 61.511 62.100 0.133 0.000 1.005 71 T CB 1.896 70.834 68.868 0.118 0.000 1.420 71 T HN 0.557 nan 8.240 nan 0.000 0.503 72 V N -2.627 117.430 119.914 0.237 0.000 3.181 72 V HA 0.848 4.969 4.120 0.002 0.000 0.307 72 V C -1.971 174.291 176.094 0.281 0.000 1.310 72 V CA -0.855 61.633 62.300 0.313 0.000 1.067 72 V CB 2.172 34.211 31.823 0.360 0.000 1.081 72 V HN 1.132 nan 8.190 nan 0.000 0.453 73 D N 0.728 121.285 120.400 0.262 0.000 2.363 73 D HA 0.288 4.929 4.640 0.002 0.000 0.258 73 D C 0.749 177.135 176.300 0.144 0.000 1.259 73 D CA -0.486 53.622 54.000 0.180 0.000 0.921 73 D CB 1.418 42.336 40.800 0.197 0.000 1.201 73 D HN 0.602 nan 8.370 nan 0.000 0.524 74 K N 1.726 122.233 120.400 0.179 0.000 2.023 74 K HA -0.165 4.156 4.320 0.002 0.000 0.227 74 K C -0.743 175.916 176.600 0.099 0.000 1.054 74 K CA 1.515 57.911 56.287 0.180 0.000 0.977 74 K CB -1.832 30.724 32.500 0.093 0.000 0.733 74 K HN 0.463 nan 8.250 nan 0.000 0.451 75 P HA -0.034 nan 4.420 nan 0.000 0.228 75 P C 1.122 178.401 177.300 -0.036 0.000 1.151 75 P CA 1.238 64.340 63.100 0.004 0.000 0.770 75 P CB 0.193 31.896 31.700 0.006 0.000 0.786 76 S N -0.489 115.179 115.700 -0.053 0.000 2.517 76 S HA 0.079 4.550 4.470 0.002 0.000 0.214 76 S C 0.751 175.193 174.600 -0.263 0.000 0.991 76 S CA -0.286 57.852 58.200 -0.104 0.000 0.906 76 S CB -0.887 62.292 63.200 -0.035 0.000 0.789 76 S HN 0.023 nan 8.310 nan 0.000 0.513 77 N N 1.782 120.240 118.700 -0.404 0.000 2.727 77 N HA -0.114 4.627 4.740 0.002 0.000 0.249 77 N C -1.010 173.793 175.510 -1.177 0.000 1.048 77 N CA 1.259 53.745 53.050 -0.942 0.000 0.714 77 N CB -1.859 36.297 38.487 -0.551 0.000 0.959 77 N HN 0.357 nan 8.380 nan 0.000 0.544 78 T N -0.107 113.870 114.554 -0.962 0.000 2.848 78 T HA 0.651 5.002 4.350 0.002 0.000 0.285 78 T C 0.039 174.403 174.700 -0.561 0.000 0.995 78 T CA -0.455 61.200 62.100 -0.742 0.000 0.970 78 T CB 2.219 70.698 68.868 -0.648 0.000 0.976 78 T HN 0.325 nan 8.240 nan 0.000 0.441 79 A N 2.962 125.601 122.820 -0.301 0.000 2.290 79 A HA 0.743 5.064 4.320 0.002 0.000 0.310 79 A C -1.378 176.226 177.584 0.033 0.000 1.202 79 A CA -0.480 51.627 52.037 0.117 0.000 0.837 79 A CB 0.235 19.471 19.000 0.393 0.000 1.139 79 A HN 0.788 nan 8.150 nan 0.000 0.509 80 Y N 1.341 121.782 120.300 0.235 0.000 2.341 80 Y HA 0.566 5.117 4.550 0.001 0.000 0.338 80 Y C 0.152 175.903 175.900 -0.248 0.000 0.965 80 Y CA -0.517 57.611 58.100 0.047 0.000 1.108 80 Y CB 2.016 40.477 38.460 0.001 0.000 1.180 80 Y HN 0.711 nan 8.280 nan 0.000 0.458 81 M N 3.960 123.272 119.600 -0.480 0.000 2.321 81 M HA 0.465 4.946 4.480 0.002 0.000 0.315 81 M C -1.564 174.458 176.300 -0.464 0.000 1.052 81 M CA -0.519 54.278 55.300 -0.837 0.000 0.936 81 M CB 1.840 33.272 32.600 -1.946 0.000 1.639 81 M HN 0.822 nan 8.290 nan 0.000 0.433 82 Q N 4.062 123.680 119.800 -0.303 0.000 2.365 82 Q HA 0.697 5.038 4.340 0.002 0.000 0.269 82 Q C -2.042 173.858 176.000 -0.167 0.000 1.061 82 Q CA -0.742 54.942 55.803 -0.198 0.000 0.816 82 Q CB 2.293 30.957 28.738 -0.124 0.000 1.325 82 Q HN 0.809 nan 8.270 nan 0.000 0.446 83 L N 2.401 123.535 121.223 -0.147 0.000 2.341 83 L HA 0.531 4.872 4.340 0.002 0.000 0.278 83 L C 0.111 176.951 176.870 -0.049 0.000 1.005 83 L CA -0.717 54.067 54.840 -0.094 0.000 0.818 83 L CB 1.814 43.795 42.059 -0.130 0.000 1.259 83 L HN 0.752 nan 8.230 nan 0.000 0.418 84 S N 0.696 116.385 115.700 -0.018 0.000 2.646 84 S HA 0.183 4.654 4.470 0.002 0.000 0.273 84 S C 0.679 175.281 174.600 0.004 0.000 1.168 84 S CA -0.414 57.780 58.200 -0.011 0.000 1.013 84 S CB 1.131 64.326 63.200 -0.008 0.000 1.098 84 S HN 0.644 nan 8.310 nan 0.000 0.544 85 S N 0.713 116.416 115.700 0.005 0.000 3.507 85 S HA -0.098 4.373 4.470 0.002 0.000 0.139 85 S C 0.114 174.729 174.600 0.026 0.000 0.333 85 S CA -0.292 57.915 58.200 0.013 0.000 1.411 85 S CB -1.976 61.231 63.200 0.011 0.000 0.973 85 S HN 0.497 nan 8.310 nan 0.000 0.248 86 L N 4.053 125.292 121.223 0.028 0.000 2.477 86 L HA 0.211 4.552 4.340 0.002 0.000 0.272 86 L C 1.167 178.070 176.870 0.054 0.000 1.157 86 L CA 0.770 55.638 54.840 0.045 0.000 0.889 86 L CB -0.060 42.023 42.059 0.040 0.000 1.158 86 L HN 0.616 nan 8.230 nan 0.000 0.473 87 T N 0.800 115.394 114.554 0.066 0.000 2.922 87 T HA 0.280 4.631 4.350 0.002 0.000 0.281 87 T C 1.316 176.066 174.700 0.082 0.000 1.005 87 T CA 0.133 62.271 62.100 0.064 0.000 0.982 87 T CB 1.311 70.212 68.868 0.055 0.000 1.158 87 T HN 0.714 nan 8.240 nan 0.000 0.566 88 S N 0.605 116.352 115.700 0.079 0.000 2.402 88 S HA -0.061 4.410 4.470 0.002 0.000 0.229 88 S C 1.579 176.238 174.600 0.099 0.000 1.021 88 S CA 0.782 59.038 58.200 0.092 0.000 0.974 88 S CB -0.497 62.753 63.200 0.083 0.000 0.800 88 S HN 0.741 nan 8.310 nan 0.000 0.484 89 E N 1.553 121.805 120.200 0.087 0.000 2.333 89 E HA -0.136 4.215 4.350 0.002 0.000 0.200 89 E C 0.697 177.373 176.600 0.127 0.000 1.010 89 E CA 0.976 57.431 56.400 0.091 0.000 0.841 89 E CB -0.322 29.420 29.700 0.070 0.000 0.757 89 E HN 0.670 nan 8.360 nan 0.000 0.508 90 D N 0.030 120.518 120.400 0.148 0.000 2.339 90 D HA 0.019 4.660 4.640 0.002 0.000 0.217 90 D C -0.121 176.331 176.300 0.254 0.000 1.050 90 D CA 0.151 54.282 54.000 0.219 0.000 0.856 90 D CB 0.306 41.225 40.800 0.197 0.000 0.922 90 D HN -0.131 nan 8.370 nan 0.000 0.518 91 S N 0.934 116.742 115.700 0.181 0.000 2.414 91 S HA 0.530 5.001 4.470 0.002 0.000 0.290 91 S C 0.249 174.924 174.600 0.124 0.000 1.160 91 S CA -0.407 57.895 58.200 0.170 0.000 1.069 91 S CB 1.097 64.378 63.200 0.135 0.000 1.012 91 S HN 0.328 nan 8.310 nan 0.000 0.510 92 A N 3.204 126.091 122.820 0.112 0.000 2.483 92 A HA 0.655 4.976 4.320 0.002 0.000 0.294 92 A C -1.092 176.404 177.584 -0.147 0.000 1.077 92 A CA -0.731 51.275 52.037 -0.052 0.000 0.633 92 A CB 0.450 19.360 19.000 -0.149 0.000 1.318 92 A HN 0.465 nan 8.150 nan 0.000 0.455 93 V N 0.495 120.286 119.914 -0.206 0.000 2.607 93 V HA 0.489 4.610 4.120 0.002 0.000 0.289 93 V C -1.023 174.827 176.094 -0.407 0.000 1.053 93 V CA 0.144 62.319 62.300 -0.208 0.000 0.996 93 V CB 0.770 32.476 31.823 -0.195 0.000 0.995 93 V HN 0.652 nan 8.190 nan 0.000 0.476 94 Y N 3.220 123.467 120.300 -0.089 0.000 2.409 94 Y HA 0.690 5.241 4.550 0.001 0.000 0.343 94 Y C -0.515 175.347 175.900 -0.064 0.000 0.973 94 Y CA -0.742 57.397 58.100 0.065 0.000 1.064 94 Y CB 1.627 40.204 38.460 0.196 0.000 1.207 94 Y HN 0.512 nan 8.280 nan 0.000 0.452 95 Y N 0.844 121.288 120.300 0.241 0.000 2.562 95 Y HA 0.664 5.215 4.550 0.001 0.000 0.343 95 Y C -0.118 175.642 175.900 -0.234 0.000 1.025 95 Y CA -1.652 56.497 58.100 0.082 0.000 1.082 95 Y CB 1.560 40.179 38.460 0.265 0.000 1.264 95 Y HN 0.718 nan 8.280 nan 0.000 0.478 96 c N -0.609 117.796 118.600 -0.325 0.000 2.456 96 c HA 0.992 5.563 4.570 0.002 0.000 0.325 96 c C -0.508 173.285 174.090 -0.496 0.000 1.217 96 c CA -0.555 55.297 56.329 -0.794 0.000 1.687 96 c CB 0.768 42.568 42.510 -1.183 0.000 2.270 96 c HN 0.846 nan 8.230 nan 0.000 0.499 97 T N 1.268 115.502 114.554 -0.533 0.000 2.900 97 T HA 0.529 4.880 4.350 0.002 0.000 0.303 97 T C -0.470 174.052 174.700 -0.296 0.000 1.142 97 T CA -0.589 61.149 62.100 -0.603 0.000 1.007 97 T CB 1.538 69.718 68.868 -1.146 0.000 1.156 97 T HN 0.910 nan 8.240 nan 0.000 0.490 98 R N 0.729 121.102 120.500 -0.211 0.000 2.649 98 R HA 0.240 4.581 4.340 0.002 0.000 0.270 98 R C 2.184 178.483 176.300 -0.003 0.000 1.105 98 R CA -0.509 55.524 56.100 -0.112 0.000 1.193 98 R CB 0.475 30.648 30.300 -0.212 0.000 1.120 98 R HN 0.800 nan 8.270 nan 0.000 0.561 99 R N 0.595 121.138 120.500 0.071 0.000 2.133 99 R HA -0.183 4.158 4.340 0.002 0.000 0.247 99 R C 0.194 176.675 176.300 0.303 0.000 1.151 99 R CA 2.189 58.411 56.100 0.204 0.000 0.971 99 R CB -0.329 30.154 30.300 0.303 0.000 0.866 99 R HN 0.588 nan 8.270 nan 0.000 0.447 100 D N 0.660 121.156 120.400 0.159 0.000 2.340 100 D HA 0.081 4.722 4.640 0.002 0.000 0.220 100 D C 0.417 176.737 176.300 0.033 0.000 1.039 100 D CA 0.307 54.355 54.000 0.080 0.000 0.866 100 D CB 0.147 40.987 40.800 0.067 0.000 0.913 100 D HN 0.277 nan 8.370 nan 0.000 0.523 101 M N 0.963 120.573 119.600 0.016 0.000 2.393 101 M HA -0.243 4.238 4.480 0.002 0.000 0.201 101 M C -0.063 176.337 176.300 0.166 0.000 0.403 101 M CA 0.665 55.959 55.300 -0.009 0.000 0.471 101 M CB -1.102 31.547 32.600 0.082 0.000 1.669 101 M HN 0.086 nan 8.290 nan 0.000 0.864 102 D N -1.234 119.146 120.400 -0.032 0.000 2.301 102 D HA 0.061 4.702 4.640 0.002 0.000 0.206 102 D C 0.051 176.127 176.300 -0.372 0.000 0.979 102 D CA 1.053 54.922 54.000 -0.219 0.000 0.874 102 D CB 0.114 40.665 40.800 -0.415 0.000 0.968 102 D HN 0.515 nan 8.370 nan 0.000 0.510 103 Y N -0.629 119.701 120.300 0.050 0.000 2.341 103 Y HA 0.485 5.036 4.550 0.001 0.000 0.338 103 Y C -0.724 175.210 175.900 0.056 0.000 0.965 103 Y CA -1.239 56.894 58.100 0.055 0.000 1.108 103 Y CB 1.122 39.510 38.460 -0.121 0.000 1.180 103 Y HN -0.174 nan 8.280 nan 0.000 0.458 104 W N 0.817 122.155 121.300 0.062 0.000 2.799 104 W HA 0.728 5.389 4.660 0.002 0.000 0.349 104 W C 0.263 176.828 176.519 0.077 0.000 1.100 104 W CA -1.339 56.032 57.345 0.043 0.000 1.174 104 W CB 1.461 30.916 29.460 -0.008 0.000 1.427 104 W HN 0.667 nan 8.180 nan 0.000 0.547 105 G N 0.033 109.022 108.800 0.314 0.000 2.502 105 G HA2 0.483 4.444 3.960 0.002 0.000 0.305 105 G HA3 0.483 4.444 3.960 0.002 0.000 0.305 105 G C 0.546 175.619 174.900 0.288 0.000 1.190 105 G CA -0.139 45.078 45.100 0.195 0.000 0.933 105 G HN 0.705 nan 8.290 nan 0.000 0.503 106 A N -0.664 122.242 122.820 0.143 0.000 2.067 106 A HA 0.478 4.799 4.320 0.002 0.000 0.219 106 A C 1.592 179.169 177.584 -0.011 0.000 1.158 106 A CA 1.651 53.755 52.037 0.111 0.000 0.661 106 A CB -0.934 18.093 19.000 0.044 0.000 0.801 106 A HN 2.602 nan 8.150 nan 0.000 0.452 107 G N -2.300 106.444 108.800 -0.093 0.000 2.721 107 G HA2 0.040 4.001 3.960 0.002 0.000 0.686 107 G HA3 0.040 4.001 3.960 0.002 0.000 0.686 107 G C -0.405 174.388 174.900 -0.178 0.000 1.236 107 G CA -0.349 44.532 45.100 -0.364 0.000 0.786 107 G HN 0.656 nan 8.290 nan 0.000 0.616 108 T N 2.025 116.541 114.554 -0.064 0.000 2.767 108 T HA 0.601 4.952 4.350 0.002 0.000 0.284 108 T C 0.556 175.296 174.700 0.066 0.000 0.973 108 T CA -0.012 62.106 62.100 0.030 0.000 0.996 108 T CB 1.360 70.294 68.868 0.109 0.000 0.927 108 T HN 0.732 nan 8.240 nan 0.000 0.456 109 T N 3.706 118.275 114.554 0.025 0.000 2.739 109 T HA 0.315 4.666 4.350 0.002 0.000 0.298 109 T C 0.184 174.937 174.700 0.088 0.000 0.929 109 T CA -0.350 61.775 62.100 0.041 0.000 1.014 109 T CB 0.041 68.905 68.868 -0.007 0.000 0.914 109 T HN 0.300 nan 8.240 nan 0.000 0.509 110 V N 4.160 124.190 119.914 0.193 0.000 2.370 110 V HA 0.472 4.593 4.120 0.002 0.000 0.279 110 V C 0.608 176.794 176.094 0.153 0.000 1.029 110 V CA -0.576 61.825 62.300 0.168 0.000 0.870 110 V CB 1.576 33.518 31.823 0.198 0.000 0.984 110 V HN 0.859 nan 8.190 nan 0.000 0.451 111 T N 5.264 119.871 114.554 0.089 0.000 2.786 111 T HA 0.535 4.885 4.350 0.002 0.000 0.283 111 T C -0.724 174.036 174.700 0.100 0.000 0.992 111 T CA -0.388 61.764 62.100 0.086 0.000 0.954 111 T CB 1.049 69.932 68.868 0.025 0.000 0.934 111 T HN 0.328 nan 8.240 nan 0.000 0.440 112 V N 5.205 125.192 119.914 0.122 0.000 2.385 112 V HA 0.707 4.828 4.120 0.002 0.000 0.269 112 V C 0.360 176.538 176.094 0.140 0.000 1.043 112 V CA -0.251 62.120 62.300 0.117 0.000 0.906 112 V CB 0.796 32.683 31.823 0.107 0.000 0.995 112 V HN 0.965 nan 8.190 nan 0.000 0.467 113 S N 2.699 118.491 115.700 0.153 0.000 2.587 113 S HA 0.373 4.844 4.470 0.002 0.000 0.269 113 S C 0.789 175.474 174.600 0.141 0.000 1.154 113 S CA 0.134 58.441 58.200 0.178 0.000 0.824 113 S CB 1.997 65.394 63.200 0.329 0.000 1.118 113 S HN 0.869 nan 8.310 nan 0.000 0.462 114 S N 1.972 117.727 115.700 0.093 0.000 2.458 114 S HA 0.427 4.898 4.470 0.002 0.000 0.223 114 S C 1.175 175.797 174.600 0.037 0.000 1.019 114 S CA 0.496 58.729 58.200 0.055 0.000 0.937 114 S CB -0.701 62.514 63.200 0.024 0.000 0.788 114 S HN 1.305 nan 8.310 nan 0.000 0.511 115 A N 1.809 124.625 122.820 -0.006 0.000 2.532 115 A HA 0.469 4.789 4.320 0.002 0.000 0.248 115 A C 0.477 178.070 177.584 0.014 0.000 1.118 115 A CA 0.024 51.986 52.037 -0.124 0.000 0.805 115 A CB -0.219 18.474 19.000 -0.512 0.000 1.068 115 A HN 0.437 nan 8.150 nan 0.000 0.518 116 S N -0.945 114.740 115.700 -0.025 0.000 2.565 116 S HA 0.487 4.958 4.470 0.002 0.000 0.290 116 S C 0.334 175.074 174.600 0.233 0.000 1.150 116 S CA -0.169 58.089 58.200 0.096 0.000 1.058 116 S CB 1.411 64.640 63.200 0.047 0.000 1.032 116 S HN 0.951 nan 8.310 nan 0.000 0.510 117 T N 1.932 116.651 114.554 0.275 0.000 2.916 117 T HA 0.215 4.566 4.350 0.002 0.000 0.303 117 T C -0.456 174.414 174.700 0.284 0.000 1.025 117 T CA 0.122 62.426 62.100 0.340 0.000 1.142 117 T CB -0.102 68.890 68.868 0.206 0.000 0.947 117 T HN 0.571 nan 8.240 nan 0.000 0.544 118 K N 3.654 124.269 120.400 0.359 0.000 2.637 118 K HA 0.496 4.816 4.320 0.002 0.000 0.248 118 K C 0.254 177.003 176.600 0.247 0.000 0.971 118 K CA -0.767 55.669 56.287 0.248 0.000 0.858 118 K CB 0.967 33.577 32.500 0.183 0.000 1.170 118 K HN 0.816 nan 8.250 nan 0.000 0.443 119 G N 4.623 113.542 108.800 0.198 0.000 2.484 119 G HA2 0.129 4.090 3.960 0.002 0.000 0.235 119 G HA3 0.129 4.090 3.960 0.002 0.000 0.235 119 G C -2.206 172.721 174.900 0.045 0.000 1.282 119 G CA -0.703 44.480 45.100 0.139 0.000 0.857 119 G HN 0.468 nan 8.290 nan 0.000 0.571 120 P HA 0.251 nan 4.420 nan 0.000 0.276 120 P C -0.569 176.684 177.300 -0.078 0.000 1.252 120 P CA -0.408 62.684 63.100 -0.014 0.000 0.802 120 P CB 1.426 33.035 31.700 -0.152 0.000 1.035 121 S N -0.061 115.562 115.700 -0.128 0.000 2.482 121 S HA 0.427 4.898 4.470 0.002 0.000 0.303 121 S C -0.350 173.908 174.600 -0.571 0.000 1.091 121 S CA -0.628 57.366 58.200 -0.343 0.000 1.057 121 S CB 1.206 64.210 63.200 -0.328 0.000 1.031 121 S HN 0.211 nan 8.310 nan 0.000 0.485 122 V N 4.297 123.831 119.914 -0.633 0.000 2.378 122 V HA 0.538 4.659 4.120 0.002 0.000 0.288 122 V C -1.257 174.508 176.094 -0.548 0.000 1.016 122 V CA -0.534 61.468 62.300 -0.497 0.000 0.840 122 V CB 0.332 32.002 31.823 -0.256 0.000 0.994 122 V HN 0.736 nan 8.190 nan 0.000 0.431 123 F N 6.087 126.058 119.950 0.035 0.000 2.508 123 F HA 0.626 5.154 4.527 0.002 0.000 0.325 123 F C -2.104 173.731 175.800 0.058 0.000 1.090 123 F CA -3.107 54.918 58.000 0.042 0.000 0.945 123 F CB 1.855 40.881 39.000 0.043 0.000 1.156 123 F HN 0.271 nan 8.300 nan 0.000 0.463 124 P HA 0.101 nan 4.420 nan 0.000 0.276 124 P C -0.665 176.744 177.300 0.181 0.000 1.235 124 P CA -0.193 63.024 63.100 0.195 0.000 0.772 124 P CB 1.287 33.086 31.700 0.166 0.000 0.871 125 L N 3.042 124.375 121.223 0.183 0.000 2.466 125 L HA 0.229 4.570 4.340 0.002 0.000 0.248 125 L C 1.109 178.044 176.870 0.108 0.000 1.240 125 L CA -0.611 54.312 54.840 0.138 0.000 1.180 125 L CB -0.771 41.374 42.059 0.144 0.000 1.413 125 L HN 0.441 nan 8.230 nan 0.000 0.406 126 A N 5.574 128.452 122.820 0.096 0.000 2.563 126 A HA 0.202 4.523 4.320 0.002 0.000 0.256 126 A C -1.593 176.018 177.584 0.046 0.000 1.056 126 A CA -0.432 51.650 52.037 0.076 0.000 0.775 126 A CB -0.780 18.259 19.000 0.065 0.000 0.973 126 A HN 0.426 nan 8.150 nan 0.000 0.516 127 P HA 0.264 nan 4.420 nan 0.000 0.274 127 P C 0.046 177.349 177.300 0.005 0.000 1.260 127 P CA 0.590 63.687 63.100 -0.005 0.000 0.793 127 P CB 0.739 32.415 31.700 -0.041 0.000 1.048 128 S N -1.510 114.186 115.700 -0.007 0.000 3.175 128 S HA -0.108 4.363 4.470 0.002 0.000 0.852 128 S C 0.561 175.163 174.600 0.002 0.000 1.047 128 S CA 0.276 58.476 58.200 -0.000 0.000 1.220 128 S CB -1.402 61.805 63.200 0.011 0.000 0.858 128 S HN 0.789 nan 8.310 nan 0.000 0.254 129 S N 2.231 117.931 115.700 0.001 0.000 2.979 129 S HA 0.520 4.991 4.470 0.002 0.000 0.243 129 S C 0.087 174.689 174.600 0.003 0.000 1.036 129 S CA 0.949 59.150 58.200 0.001 0.000 0.846 129 S CB -0.019 63.179 63.200 -0.002 0.000 0.806 129 S HN 1.055 nan 8.310 nan 0.000 0.568 130 K N 1.042 121.444 120.400 0.002 0.000 2.286 130 K HA 0.098 4.419 4.320 0.002 0.000 0.257 130 K C -0.441 176.160 176.600 0.002 0.000 1.719 130 K CA 0.694 56.983 56.287 0.004 0.000 0.795 130 K CB -0.797 31.705 32.500 0.003 0.000 1.402 130 K HN 0.281 nan 8.250 nan 0.000 0.401 131 S N -0.102 115.599 115.700 0.003 0.000 3.364 131 S HA -0.187 4.283 4.470 0.002 0.000 0.361 131 S C 0.142 174.741 174.600 -0.001 0.000 1.107 131 S CA 1.824 60.025 58.200 0.002 0.000 1.029 131 S CB -0.967 62.235 63.200 0.003 0.000 0.912 131 S HN 0.652 nan 8.310 nan 0.000 0.513 132 T N -0.418 114.134 114.554 -0.003 0.000 2.912 132 T HA 0.686 5.037 4.350 0.002 0.000 0.326 132 T C 0.338 175.033 174.700 -0.007 0.000 1.080 132 T CA 0.343 62.441 62.100 -0.004 0.000 1.000 132 T CB 0.830 69.696 68.868 -0.003 0.000 1.008 132 T HN 0.198 nan 8.240 nan 0.000 0.473 133 S N 2.911 118.606 115.700 -0.009 0.000 6.176 133 S HA 0.584 5.055 4.470 0.002 0.000 0.108 133 S C 0.858 175.450 174.600 -0.013 0.000 1.234 133 S CA 0.056 58.248 58.200 -0.013 0.000 1.275 133 S CB 0.339 63.528 63.200 -0.018 0.000 1.979 133 S HN 1.167 nan 8.310 nan 0.000 0.622 134 G N -0.041 108.751 108.800 -0.014 0.000 2.925 134 G HA2 0.480 4.441 3.960 0.002 0.000 0.224 134 G HA3 0.480 4.441 3.960 0.002 0.000 0.224 134 G C 0.708 175.599 174.900 -0.015 0.000 1.015 134 G CA 0.737 45.829 45.100 -0.013 0.000 1.026 134 G HN 1.604 nan 8.290 nan 0.000 0.608 135 G N -0.963 107.828 108.800 -0.016 0.000 2.493 135 G HA2 0.092 4.053 3.960 0.002 0.000 0.206 135 G HA3 0.092 4.053 3.960 0.002 0.000 0.206 135 G C 0.569 175.454 174.900 -0.025 0.000 1.109 135 G CA 0.881 45.971 45.100 -0.017 0.000 0.689 135 G HN 1.870 nan 8.290 nan 0.000 0.516 136 T N 0.582 115.116 114.554 -0.033 0.000 2.823 136 T HA 0.822 5.172 4.350 0.002 0.000 0.279 136 T C -0.003 174.661 174.700 -0.059 0.000 0.998 136 T CA 0.987 63.057 62.100 -0.050 0.000 0.994 136 T CB 1.295 70.129 68.868 -0.058 0.000 0.960 136 T HN 1.651 nan 8.240 nan 0.000 0.448 137 A N 2.741 125.513 122.820 -0.080 0.000 2.354 137 A HA 0.964 5.285 4.320 0.002 0.000 0.321 137 A C -0.432 177.070 177.584 -0.137 0.000 1.125 137 A CA -0.714 51.269 52.037 -0.090 0.000 0.799 137 A CB 1.415 20.367 19.000 -0.080 0.000 1.293 137 A HN 1.310 nan 8.150 nan 0.000 0.452 138 A N 0.450 123.196 122.820 -0.124 0.000 2.371 138 A HA 0.777 5.098 4.320 0.002 0.000 0.311 138 A C -0.750 176.748 177.584 -0.143 0.000 1.068 138 A CA -0.398 51.547 52.037 -0.152 0.000 0.744 138 A CB 0.785 19.725 19.000 -0.101 0.000 1.239 138 A HN 2.059 nan 8.150 nan 0.000 0.435 139 L N -0.297 120.801 121.223 -0.208 0.000 2.389 139 L HA 1.116 5.457 4.340 0.002 0.000 0.249 139 L C 0.077 176.877 176.870 -0.117 0.000 1.083 139 L CA -0.014 54.740 54.840 -0.143 0.000 0.876 139 L CB 1.261 43.199 42.059 -0.201 0.000 1.489 139 L HN 1.609 nan 8.230 nan 0.000 0.412 140 G N -1.696 107.169 108.800 0.109 0.000 2.321 140 G HA2 0.494 4.455 3.960 0.002 0.000 0.296 140 G HA3 0.494 4.455 3.960 0.002 0.000 0.296 140 G C -2.064 173.154 174.900 0.529 0.000 1.287 140 G CA -0.167 45.160 45.100 0.378 0.000 0.846 140 G HN 0.834 nan 8.290 nan 0.000 0.508 141 c N -0.426 118.470 118.600 0.492 0.000 2.547 141 c HA 0.711 5.281 4.570 0.002 0.000 0.313 141 c C -0.429 173.777 174.090 0.193 0.000 1.191 141 c CA -0.539 55.935 56.329 0.242 0.000 1.474 141 c CB 0.756 43.279 42.510 0.022 0.000 2.081 141 c HN 0.800 nan 8.230 nan 0.000 0.476 142 L N 4.818 126.139 121.223 0.164 0.000 2.262 142 L HA 0.609 4.950 4.340 0.002 0.000 0.288 142 L C -0.503 176.421 176.870 0.089 0.000 1.035 142 L CA 0.257 55.198 54.840 0.168 0.000 0.820 142 L CB 0.954 43.155 42.059 0.238 0.000 1.204 142 L HN 0.517 nan 8.230 nan 0.000 0.424 143 V N 6.471 126.443 119.914 0.097 0.000 2.270 143 V HA 0.371 4.492 4.120 0.002 0.000 0.263 143 V C 0.142 176.359 176.094 0.205 0.000 1.066 143 V CA -0.577 61.760 62.300 0.062 0.000 0.857 143 V CB 0.103 31.944 31.823 0.030 0.000 1.099 143 V HN 0.825 nan 8.190 nan 0.000 0.476 144 K N 1.962 122.444 120.400 0.137 0.000 2.350 144 K HA 0.615 4.936 4.320 0.002 0.000 0.241 144 K C -0.915 175.772 176.600 0.144 0.000 0.994 144 K CA -0.746 55.646 56.287 0.175 0.000 0.839 144 K CB 1.827 34.428 32.500 0.169 0.000 1.244 144 K HN 0.274 nan 8.250 nan 0.000 0.443 145 D N 1.126 121.562 120.400 0.060 0.000 3.187 145 D HA -0.179 4.462 4.640 0.002 0.000 0.244 145 D C -1.384 174.968 176.300 0.086 0.000 1.114 145 D CA 1.389 55.405 54.000 0.027 0.000 0.920 145 D CB -1.304 39.533 40.800 0.062 0.000 0.970 145 D HN 0.611 nan 8.370 nan 0.000 0.418 146 Y N -0.866 119.461 120.300 0.044 0.000 2.562 146 Y HA 0.798 5.349 4.550 0.001 0.000 0.345 146 Y C -1.488 174.526 175.900 0.190 0.000 1.045 146 Y CA -1.839 56.255 58.100 -0.009 0.000 1.028 146 Y CB 1.568 39.870 38.460 -0.265 0.000 1.297 146 Y HN 0.011 nan 8.280 nan 0.000 0.463 147 F N 4.324 124.430 119.950 0.261 0.000 2.654 147 F HA 0.747 5.275 4.527 0.002 0.000 0.314 147 F C -3.207 172.840 175.800 0.412 0.000 1.116 147 F CA -1.947 56.236 58.000 0.305 0.000 1.017 147 F CB 2.409 41.450 39.000 0.069 0.000 1.285 147 F HN 0.488 nan 8.300 nan 0.000 0.448 148 P HA 0.299 nan 4.420 nan 0.000 0.310 148 P C -1.033 176.366 177.300 0.165 0.000 1.309 148 P CA -0.257 62.412 63.100 -0.718 0.000 0.769 148 P CB 1.481 32.597 31.700 -0.973 0.000 1.327 149 E N 0.143 120.407 120.200 0.106 0.000 2.392 149 E HA 0.228 4.579 4.350 0.002 0.000 0.256 149 E C -1.792 174.833 176.600 0.040 0.000 1.145 149 E CA -1.224 55.218 56.400 0.070 0.000 0.929 149 E CB -0.134 29.440 29.700 -0.210 0.000 0.998 149 E HN 0.448 nan 8.360 nan 0.000 0.442 150 P HA 0.337 nan 4.420 nan 0.000 0.290 150 P C -1.175 176.145 177.300 0.034 0.000 1.302 150 P CA -0.586 62.527 63.100 0.022 0.000 0.893 150 P CB 1.386 33.072 31.700 -0.023 0.000 1.272 151 V N 0.330 120.194 119.914 -0.083 0.000 2.525 151 V HA 0.396 4.516 4.120 0.002 0.000 0.299 151 V C 0.262 176.287 176.094 -0.115 0.000 1.034 151 V CA -0.319 61.868 62.300 -0.188 0.000 0.863 151 V CB 1.815 33.290 31.823 -0.580 0.000 0.999 151 V HN 0.854 nan 8.190 nan 0.000 0.423 152 T N 2.706 117.208 114.554 -0.087 0.000 2.943 152 T HA 0.872 5.223 4.350 0.002 0.000 0.284 152 T C -0.667 173.986 174.700 -0.077 0.000 1.015 152 T CA -0.674 61.390 62.100 -0.060 0.000 1.042 152 T CB 1.908 70.751 68.868 -0.042 0.000 1.055 152 T HN 0.390 nan 8.240 nan 0.000 0.500 153 V N 1.138 121.020 119.914 -0.053 0.000 2.841 153 V HA 0.746 4.867 4.120 0.002 0.000 0.310 153 V C -0.304 175.758 176.094 -0.054 0.000 1.090 153 V CA -0.856 61.391 62.300 -0.089 0.000 0.930 153 V CB 2.192 33.974 31.823 -0.068 0.000 1.014 153 V HN 1.170 nan 8.190 nan 0.000 0.425 154 S N 0.987 116.602 115.700 -0.142 0.000 2.661 154 S HA 0.775 5.246 4.470 0.002 0.000 0.285 154 S C -1.955 172.523 174.600 -0.203 0.000 1.138 154 S CA -0.647 57.527 58.200 -0.043 0.000 0.855 154 S CB 2.013 65.198 63.200 -0.024 0.000 1.136 154 S HN 0.644 nan 8.310 nan 0.000 0.484 155 W N 1.303 122.623 121.300 0.033 0.000 2.683 155 W HA 0.495 5.156 4.660 0.001 0.000 0.329 155 W C 0.128 176.679 176.519 0.054 0.000 1.037 155 W CA -0.425 56.953 57.345 0.055 0.000 1.232 155 W CB 0.405 29.909 29.460 0.073 0.000 1.390 155 W HN 0.867 nan 8.180 nan 0.000 0.465 156 N N 2.638 121.480 118.700 0.236 0.000 2.727 156 N HA -0.266 4.475 4.740 0.002 0.000 0.249 156 N C 0.130 175.692 175.510 0.087 0.000 1.048 156 N CA 0.878 54.015 53.050 0.146 0.000 0.714 156 N CB -0.813 37.776 38.487 0.169 0.000 0.959 156 N HN 0.531 nan 8.380 nan 0.000 0.544 157 S N -2.394 113.336 115.700 0.049 0.000 3.561 157 S HA -0.192 4.279 4.470 0.002 0.000 0.318 157 S C 1.305 175.931 174.600 0.043 0.000 1.181 157 S CA 1.587 59.803 58.200 0.026 0.000 0.916 157 S CB -1.608 61.602 63.200 0.016 0.000 0.966 157 S HN 1.297 nan 8.310 nan 0.000 0.550 158 G N -0.552 108.293 108.800 0.075 0.000 2.157 158 G HA2 -0.116 3.845 3.960 0.002 0.000 0.248 158 G HA3 -0.116 3.845 3.960 0.002 0.000 0.248 158 G C 0.757 175.703 174.900 0.076 0.000 0.979 158 G CA 0.887 46.033 45.100 0.077 0.000 0.650 158 G HN 1.689 nan 8.290 nan 0.000 0.529 159 A N -1.035 121.835 122.820 0.082 0.000 2.021 159 A HA 0.614 4.935 4.320 0.002 0.000 0.216 159 A C 1.145 178.780 177.584 0.085 0.000 1.163 159 A CA 1.472 53.550 52.037 0.068 0.000 0.676 159 A CB 0.134 19.168 19.000 0.056 0.000 0.818 159 A HN 1.229 nan 8.150 nan 0.000 0.453 160 L N 1.359 122.660 121.223 0.130 0.000 2.262 160 L HA 0.456 4.797 4.340 0.002 0.000 0.288 160 L C 0.889 177.833 176.870 0.123 0.000 1.035 160 L CA 0.964 55.886 54.840 0.136 0.000 0.820 160 L CB 1.196 43.383 42.059 0.212 0.000 1.204 160 L HN 0.263 nan 8.230 nan 0.000 0.424 161 T N -1.606 112.988 114.554 0.067 0.000 2.969 161 T HA 0.223 4.574 4.350 0.002 0.000 0.258 161 T C 0.631 175.340 174.700 0.015 0.000 0.962 161 T CA -0.030 62.102 62.100 0.054 0.000 0.903 161 T CB -0.062 68.837 68.868 0.051 0.000 1.177 161 T HN 0.416 nan 8.240 nan 0.000 0.511 162 S N 1.672 117.368 115.700 -0.006 0.000 2.488 162 S HA 0.494 4.965 4.470 0.002 0.000 0.278 162 S C 1.439 175.986 174.600 -0.087 0.000 1.259 162 S CA 0.262 58.444 58.200 -0.031 0.000 1.061 162 S CB 0.275 63.459 63.200 -0.026 0.000 0.910 162 S HN 1.063 nan 8.310 nan 0.000 0.491 163 G N 2.225 110.969 108.800 -0.092 0.000 2.179 163 G HA2 -0.231 3.730 3.960 0.002 0.000 0.257 163 G HA3 -0.231 3.730 3.960 0.002 0.000 0.257 163 G C 0.013 174.756 174.900 -0.262 0.000 1.010 163 G CA -0.057 44.919 45.100 -0.208 0.000 0.736 163 G HN 0.680 nan 8.290 nan 0.000 0.513 164 V N 1.463 121.317 119.914 -0.100 0.000 2.385 164 V HA 0.393 4.514 4.120 0.002 0.000 0.269 164 V C 0.393 176.587 176.094 0.168 0.000 1.043 164 V CA -0.378 61.877 62.300 -0.073 0.000 0.906 164 V CB 0.852 32.668 31.823 -0.013 0.000 0.995 164 V HN 0.429 nan 8.190 nan 0.000 0.467 165 H N 2.608 121.595 119.070 -0.139 0.000 2.589 165 H HA 0.400 4.957 4.556 0.002 0.000 0.335 165 H C -0.509 174.696 175.328 -0.206 0.000 1.019 165 H CA -0.661 55.258 56.048 -0.215 0.000 1.213 165 H CB 1.789 31.356 29.762 -0.326 0.000 1.472 165 H HN 0.512 nan 8.280 nan 0.000 0.508 166 T N 5.005 119.503 114.554 -0.093 0.000 2.821 166 T HA 0.186 4.537 4.350 0.002 0.000 0.307 166 T C -0.036 174.595 174.700 -0.116 0.000 1.034 166 T CA -0.624 61.467 62.100 -0.015 0.000 0.953 166 T CB -0.071 68.836 68.868 0.065 0.000 0.968 166 T HN 0.228 nan 8.240 nan 0.000 0.462 167 F N 3.748 123.751 119.950 0.088 0.000 2.496 167 F HA 0.316 4.844 4.527 0.002 0.000 0.344 167 F C -1.463 174.369 175.800 0.054 0.000 1.155 167 F CA -1.818 56.220 58.000 0.063 0.000 1.302 167 F CB -0.121 38.924 39.000 0.075 0.000 1.159 167 F HN 0.358 nan 8.300 nan 0.000 0.595 168 P HA 0.180 nan 4.420 nan 0.000 0.271 168 P C -1.009 176.379 177.300 0.146 0.000 1.233 168 P CA -0.385 62.795 63.100 0.133 0.000 0.789 168 P CB 0.439 32.201 31.700 0.103 0.000 0.951 169 A N 0.944 123.814 122.820 0.083 0.000 2.406 169 A HA 0.339 4.660 4.320 0.002 0.000 0.243 169 A C -0.349 177.299 177.584 0.107 0.000 1.082 169 A CA -0.042 52.048 52.037 0.087 0.000 0.786 169 A CB -0.049 18.905 19.000 -0.077 0.000 1.029 169 A HN 0.352 nan 8.150 nan 0.000 0.495 170 V N 3.490 123.489 119.914 0.142 0.000 2.327 170 V HA 0.148 4.269 4.120 0.002 0.000 0.272 170 V C -0.324 175.871 176.094 0.168 0.000 1.019 170 V CA -0.494 61.885 62.300 0.132 0.000 0.814 170 V CB 0.762 32.632 31.823 0.078 0.000 1.040 170 V HN 0.801 nan 8.190 nan 0.000 0.440 171 L N 5.374 126.754 121.223 0.262 0.000 2.700 171 L HA 0.117 4.458 4.340 0.002 0.000 0.272 171 L C 0.587 177.467 176.870 0.018 0.000 1.176 171 L CA 0.956 55.889 54.840 0.156 0.000 0.961 171 L CB 0.083 42.234 42.059 0.153 0.000 1.249 171 L HN 0.652 nan 8.230 nan 0.000 0.487 172 Q N 2.472 122.244 119.800 -0.047 0.000 2.317 172 Q HA 0.188 4.529 4.340 0.002 0.000 0.229 172 Q C 1.305 177.268 176.000 -0.062 0.000 0.984 172 Q CA 0.312 56.089 55.803 -0.043 0.000 0.911 172 Q CB 0.856 29.566 28.738 -0.047 0.000 1.217 172 Q HN 0.831 nan 8.270 nan 0.000 0.501 173 S N -0.688 114.986 115.700 -0.043 0.000 2.474 173 S HA -0.086 4.385 4.470 0.002 0.000 0.235 173 S C 1.257 175.819 174.600 -0.062 0.000 0.997 173 S CA 0.964 59.137 58.200 -0.045 0.000 0.949 173 S CB 0.021 63.204 63.200 -0.029 0.000 0.766 173 S HN 0.458 nan 8.310 nan 0.000 0.517 174 S N 0.881 116.540 115.700 -0.069 0.000 2.607 174 S HA 0.393 4.864 4.470 0.002 0.000 0.224 174 S C 1.519 176.046 174.600 -0.122 0.000 0.969 174 S CA 0.394 58.547 58.200 -0.079 0.000 0.927 174 S CB -0.412 62.751 63.200 -0.062 0.000 0.772 174 S HN 1.066 nan 8.310 nan 0.000 0.533 175 G N 0.592 109.303 108.800 -0.148 0.000 2.159 175 G HA2 -0.220 3.741 3.960 0.002 0.000 0.256 175 G HA3 -0.220 3.741 3.960 0.002 0.000 0.256 175 G C -0.342 174.385 174.900 -0.288 0.000 0.977 175 G CA -0.050 44.919 45.100 -0.217 0.000 0.652 175 G HN 0.371 nan 8.290 nan 0.000 0.531 176 L N -0.328 120.752 121.223 -0.239 0.000 2.362 176 L HA 0.734 5.075 4.340 0.002 0.000 0.271 176 L C 0.303 176.994 176.870 -0.298 0.000 1.002 176 L CA -1.802 52.899 54.840 -0.232 0.000 0.818 176 L CB 1.110 43.096 42.059 -0.121 0.000 1.298 176 L HN 0.094 nan 8.230 nan 0.000 0.420 177 Y N 0.454 120.572 120.300 -0.304 0.000 2.330 177 Y HA 0.587 5.138 4.550 0.001 0.000 0.341 177 Y C 0.870 176.325 175.900 -0.743 0.000 1.278 177 Y CA -0.074 57.704 58.100 -0.537 0.000 1.453 177 Y CB 1.186 39.234 38.460 -0.687 0.000 1.342 177 Y HN 0.587 nan 8.280 nan 0.000 0.590 178 S N 1.055 116.650 115.700 -0.176 0.000 2.558 178 S HA 0.745 5.216 4.470 0.002 0.000 0.277 178 S C -2.033 172.679 174.600 0.187 0.000 1.143 178 S CA -0.726 57.496 58.200 0.036 0.000 0.865 178 S CB 0.430 63.656 63.200 0.043 0.000 1.102 178 S HN 0.697 nan 8.310 nan 0.000 0.454 179 L N 0.415 121.799 121.223 0.269 0.000 2.720 179 L HA 0.964 5.305 4.340 0.002 0.000 0.261 179 L C -0.798 176.203 176.870 0.218 0.000 1.046 179 L CA -0.516 54.464 54.840 0.233 0.000 0.886 179 L CB 1.355 43.569 42.059 0.259 0.000 1.493 179 L HN 0.443 nan 8.230 nan 0.000 0.407 180 S N -0.164 115.687 115.700 0.252 0.000 2.599 180 S HA 0.852 5.323 4.470 0.002 0.000 0.294 180 S C -1.028 173.808 174.600 0.393 0.000 1.094 180 S CA -0.604 57.761 58.200 0.275 0.000 0.931 180 S CB 1.733 65.061 63.200 0.213 0.000 1.093 180 S HN 0.862 nan 8.310 nan 0.000 0.488 181 S N 1.612 117.535 115.700 0.371 0.000 2.672 181 S HA 0.679 5.150 4.470 0.002 0.000 0.291 181 S C -0.691 174.190 174.600 0.468 0.000 1.145 181 S CA -0.595 57.856 58.200 0.419 0.000 1.013 181 S CB 0.386 63.842 63.200 0.427 0.000 1.017 181 S HN 0.767 nan 8.310 nan 0.000 0.487 182 V N 2.632 122.711 119.914 0.275 0.000 3.103 182 V HA 1.029 5.150 4.120 0.002 0.000 0.318 182 V C -0.610 175.326 176.094 -0.265 0.000 1.114 182 V CA -0.640 61.688 62.300 0.046 0.000 1.020 182 V CB 1.591 33.470 31.823 0.094 0.000 1.085 182 V HN 0.833 nan 8.190 nan 0.000 0.446 183 V N 0.694 120.327 119.914 -0.469 0.000 2.969 183 V HA 0.685 4.806 4.120 0.002 0.000 0.304 183 V C -0.394 175.433 176.094 -0.444 0.000 1.192 183 V CA 0.150 62.111 62.300 -0.566 0.000 0.962 183 V CB 2.583 33.848 31.823 -0.929 0.000 1.045 183 V HN 1.224 nan 8.190 nan 0.000 0.428 184 T N 5.818 120.154 114.554 -0.363 0.000 2.767 184 T HA 0.718 5.069 4.350 0.002 0.000 0.284 184 T C -0.396 174.153 174.700 -0.252 0.000 0.973 184 T CA -0.144 61.789 62.100 -0.278 0.000 0.996 184 T CB 1.152 69.880 68.868 -0.234 0.000 0.927 184 T HN 1.314 nan 8.240 nan 0.000 0.456 185 V N 1.177 120.950 119.914 -0.235 0.000 3.159 185 V HA 0.750 4.871 4.120 0.002 0.000 0.308 185 V C -3.227 172.804 176.094 -0.103 0.000 1.190 185 V CA -3.368 58.828 62.300 -0.174 0.000 1.037 185 V CB 1.772 33.441 31.823 -0.257 0.000 1.060 185 V HN 0.457 nan 8.190 nan 0.000 0.437 186 P HA 0.205 nan 4.420 nan 0.000 0.267 186 P C 0.918 178.212 177.300 -0.010 0.000 1.209 186 P CA 0.429 63.517 63.100 -0.020 0.000 0.763 186 P CB 0.931 32.633 31.700 0.004 0.000 0.816 187 S N 1.097 116.786 115.700 -0.018 0.000 2.507 187 S HA -0.130 4.340 4.470 0.002 0.000 0.235 187 S C 1.506 176.116 174.600 0.016 0.000 0.988 187 S CA 1.054 59.248 58.200 -0.009 0.000 0.944 187 S CB -0.958 62.232 63.200 -0.016 0.000 0.762 187 S HN 0.481 nan 8.310 nan 0.000 0.526 188 S N 1.385 117.096 115.700 0.019 0.000 2.603 188 S HA 0.104 4.574 4.470 0.002 0.000 0.220 188 S C 1.472 176.096 174.600 0.041 0.000 0.967 188 S CA 0.306 58.521 58.200 0.024 0.000 0.920 188 S CB -0.415 62.794 63.200 0.016 0.000 0.773 188 S HN 0.698 nan 8.310 nan 0.000 0.529 189 S N 0.522 116.263 115.700 0.067 0.000 2.540 189 S HA 0.324 4.795 4.470 0.002 0.000 0.222 189 S C 1.471 176.163 174.600 0.153 0.000 1.008 189 S CA -0.389 57.871 58.200 0.099 0.000 0.939 189 S CB -0.637 62.643 63.200 0.134 0.000 0.865 189 S HN 0.433 nan 8.310 nan 0.000 0.499 190 L N 1.502 122.819 121.223 0.157 0.000 2.013 190 L HA -0.024 4.317 4.340 0.002 0.000 0.212 190 L C 2.676 179.624 176.870 0.130 0.000 1.073 190 L CA 1.624 56.580 54.840 0.195 0.000 0.753 190 L CB -1.003 41.122 42.059 0.111 0.000 0.890 190 L HN 0.577 nan 8.230 nan 0.000 0.432 191 G N -1.689 107.157 108.800 0.076 0.000 2.920 191 G HA2 -0.063 3.898 3.960 0.002 0.000 0.208 191 G HA3 -0.063 3.898 3.960 0.002 0.000 0.208 191 G C 1.209 176.126 174.900 0.027 0.000 1.159 191 G CA 0.914 46.043 45.100 0.048 0.000 0.784 191 G HN 0.480 nan 8.290 nan 0.000 0.535 192 T N -3.881 110.685 114.554 0.021 0.000 3.087 192 T HA 0.354 4.704 4.350 0.002 0.000 0.283 192 T C 0.288 174.959 174.700 -0.048 0.000 0.956 192 T CA -0.291 61.805 62.100 -0.007 0.000 0.894 192 T CB 0.412 69.281 68.868 0.000 0.000 1.160 192 T HN 0.181 nan 8.240 nan 0.000 0.532 193 Q N 2.424 122.167 119.800 -0.095 0.000 2.269 193 Q HA 0.441 4.782 4.340 0.002 0.000 0.263 193 Q C -0.810 174.886 176.000 -0.507 0.000 0.983 193 Q CA -0.672 54.980 55.803 -0.252 0.000 0.777 193 Q CB 2.133 30.727 28.738 -0.241 0.000 1.273 193 Q HN 0.453 nan 8.270 nan 0.000 0.440 194 T N -0.766 113.568 114.554 -0.368 0.000 2.919 194 T HA 0.326 4.677 4.350 0.002 0.000 0.302 194 T C -0.555 173.853 174.700 -0.486 0.000 1.031 194 T CA 0.026 61.940 62.100 -0.309 0.000 1.127 194 T CB 0.320 69.121 68.868 -0.111 0.000 0.952 194 T HN 0.330 nan 8.240 nan 0.000 0.540 195 Y N 2.287 122.663 120.300 0.127 0.000 2.328 195 Y HA 0.593 5.143 4.550 0.001 0.000 0.333 195 Y C 0.175 176.234 175.900 0.265 0.000 0.958 195 Y CA -1.387 56.849 58.100 0.228 0.000 1.167 195 Y CB 1.116 39.713 38.460 0.228 0.000 1.151 195 Y HN 0.601 nan 8.280 nan 0.000 0.470 196 I N 3.728 124.510 120.570 0.352 0.000 2.530 196 I HA 0.500 4.671 4.170 0.002 0.000 0.297 196 I C -0.597 175.468 176.117 -0.086 0.000 1.011 196 I CA -1.018 60.355 61.300 0.122 0.000 1.107 196 I CB 1.648 39.670 38.000 0.037 0.000 1.285 196 I HN 0.641 nan 8.210 nan 0.000 0.436 197 c N 3.459 121.775 118.600 -0.473 0.000 2.379 197 c HA 0.589 5.160 4.570 0.002 0.000 0.323 197 c C -0.627 173.150 174.090 -0.522 0.000 1.262 197 c CA -0.770 54.940 56.329 -1.031 0.000 1.581 197 c CB 0.528 42.093 42.510 -1.576 0.000 2.221 197 c HN 0.705 nan 8.230 nan 0.000 0.497 198 N N 3.037 121.476 118.700 -0.435 0.000 2.444 198 N HA 0.499 5.240 4.740 0.002 0.000 0.262 198 N C -0.443 174.930 175.510 -0.227 0.000 0.974 198 N CA -0.204 52.699 53.050 -0.246 0.000 0.933 198 N CB 2.020 40.414 38.487 -0.155 0.000 1.137 198 N HN 0.921 nan 8.380 nan 0.000 0.498 199 V N 0.288 120.089 119.914 -0.189 0.000 2.495 199 V HA 0.618 4.739 4.120 0.002 0.000 0.298 199 V C -0.499 175.525 176.094 -0.117 0.000 1.031 199 V CA -0.820 61.380 62.300 -0.166 0.000 0.871 199 V CB 1.475 33.186 31.823 -0.188 0.000 0.988 199 V HN 0.413 nan 8.190 nan 0.000 0.432 200 N N 1.976 120.618 118.700 -0.097 0.000 2.314 200 N HA 0.480 5.221 4.740 0.002 0.000 0.294 200 N C -1.122 174.379 175.510 -0.015 0.000 1.029 200 N CA -0.542 52.475 53.050 -0.054 0.000 0.845 200 N CB 1.453 39.909 38.487 -0.051 0.000 1.321 200 N HN 0.964 nan 8.380 nan 0.000 0.481 201 H N 2.018 121.016 119.070 -0.120 0.000 2.716 201 H HA 0.132 4.688 4.556 0.002 0.000 0.260 201 H C 0.420 175.709 175.328 -0.065 0.000 1.280 201 H CA -0.365 55.611 56.048 -0.120 0.000 1.506 201 H CB 0.741 30.423 29.762 -0.133 0.000 1.514 201 H HN 0.446 nan 8.280 nan 0.000 0.502 202 K N 3.736 124.014 120.400 -0.204 0.000 2.089 202 K HA -0.094 4.227 4.320 0.002 0.000 0.210 202 K C -1.190 175.248 176.600 -0.269 0.000 1.048 202 K CA 1.688 57.863 56.287 -0.188 0.000 0.926 202 K CB -0.703 31.720 32.500 -0.129 0.000 0.714 202 K HN 0.443 nan 8.250 nan 0.000 0.448 203 P HA -0.152 nan 4.420 nan 0.000 0.216 203 P C 0.751 177.908 177.300 -0.237 0.000 1.153 203 P CA 2.002 64.869 63.100 -0.389 0.000 0.858 203 P CB -0.029 31.337 31.700 -0.558 0.000 0.789 204 S N -2.890 112.652 115.700 -0.263 0.000 2.572 204 S HA 0.123 4.594 4.470 0.002 0.000 0.228 204 S C 0.438 175.035 174.600 -0.005 0.000 0.963 204 S CA -0.407 57.790 58.200 -0.005 0.000 0.939 204 S CB -1.076 62.244 63.200 0.200 0.000 0.804 204 S HN 0.029 nan 8.310 nan 0.000 0.480 205 N N 1.420 120.086 118.700 -0.058 0.000 2.727 205 N HA -0.118 4.623 4.740 0.002 0.000 0.249 205 N C -0.960 174.547 175.510 -0.006 0.000 1.048 205 N CA 1.312 54.343 53.050 -0.032 0.000 0.714 205 N CB -1.916 36.559 38.487 -0.019 0.000 0.959 205 N HN 0.528 nan 8.380 nan 0.000 0.544 206 T N 0.916 115.478 114.554 0.013 0.000 2.859 206 T HA 0.472 4.823 4.350 0.002 0.000 0.281 206 T C 0.493 175.193 174.700 -0.000 0.000 1.005 206 T CA -0.400 61.715 62.100 0.026 0.000 1.025 206 T CB 2.156 71.070 68.868 0.077 0.000 0.977 206 T HN 0.014 nan 8.240 nan 0.000 0.458 207 K N 2.544 122.933 120.400 -0.019 0.000 2.690 207 K HA 0.514 4.834 4.320 0.002 0.000 0.243 207 K C -1.363 175.206 176.600 -0.051 0.000 0.982 207 K CA -0.506 55.757 56.287 -0.039 0.000 0.955 207 K CB 1.847 34.325 32.500 -0.036 0.000 1.185 207 K HN 0.313 nan 8.250 nan 0.000 0.467 208 V N 1.976 121.845 119.914 -0.075 0.000 2.630 208 V HA 0.397 4.518 4.120 0.002 0.000 0.305 208 V C -0.427 175.604 176.094 -0.104 0.000 1.046 208 V CA -0.755 61.494 62.300 -0.085 0.000 0.934 208 V CB 1.927 33.687 31.823 -0.105 0.000 1.003 208 V HN 0.627 nan 8.190 nan 0.000 0.451 209 D N 2.895 123.242 120.400 -0.089 0.000 2.593 209 D HA 0.476 5.117 4.640 0.002 0.000 0.251 209 D C -0.750 175.501 176.300 -0.082 0.000 1.140 209 D CA -0.583 53.358 54.000 -0.098 0.000 0.855 209 D CB 2.589 43.348 40.800 -0.067 0.000 1.267 209 D HN 0.390 nan 8.370 nan 0.000 0.532 210 K N 1.510 121.848 120.400 -0.103 0.000 2.426 210 K HA 0.238 4.559 4.320 0.002 0.000 0.254 210 K C -0.772 175.820 176.600 -0.013 0.000 0.936 210 K CA -0.727 55.527 56.287 -0.055 0.000 0.801 210 K CB 1.542 34.002 32.500 -0.066 0.000 1.139 210 K HN 0.086 nan 8.250 nan 0.000 0.424 211 K N 5.958 126.377 120.400 0.032 0.000 2.316 211 K HA 0.217 4.538 4.320 0.002 0.000 0.289 211 K C -0.377 176.298 176.600 0.126 0.000 1.070 211 K CA -0.557 55.778 56.287 0.080 0.000 0.928 211 K CB 0.401 32.939 32.500 0.063 0.000 1.039 211 K HN 0.543 nan 8.250 nan 0.000 0.480 212 I N 4.900 125.595 120.570 0.208 0.000 2.428 212 I HA 0.248 4.419 4.170 0.002 0.000 0.289 212 I C 0.045 176.290 176.117 0.213 0.000 1.019 212 I CA -0.686 60.755 61.300 0.235 0.000 1.351 212 I CB 1.063 39.274 38.000 0.351 0.000 1.412 212 I HN 0.272 nan 8.210 nan 0.000 0.513 213 V N 7.001 127.010 119.914 0.158 0.000 2.888 213 V HA 0.348 4.468 4.120 0.002 0.000 0.309 213 V C -2.306 173.850 176.094 0.104 0.000 1.114 213 V CA -1.310 61.069 62.300 0.132 0.000 0.940 213 V CB 2.618 34.499 31.823 0.097 0.000 1.021 213 V HN 0.608 nan 8.190 nan 0.000 0.426 214 P HA 0.086 nan 4.420 nan 0.000 0.259 214 P C 0.526 177.858 177.300 0.052 0.000 1.635 214 P CA -0.027 63.112 63.100 0.066 0.000 1.199 214 P CB 0.029 31.767 31.700 0.064 0.000 1.850 215 K N 1.284 121.714 120.400 0.050 0.000 2.334 215 K HA -0.258 4.063 4.320 0.002 0.000 0.118 215 K C -0.005 176.617 176.600 0.037 0.000 1.375 215 K CA 0.944 57.255 56.287 0.040 0.000 0.671 215 K CB -2.213 30.305 32.500 0.030 0.000 0.495 215 K HN 0.455 nan 8.250 nan 0.000 1.014 216 S N 0.000 115.717 115.700 0.029 0.000 2.498 216 S HA 0.000 4.471 4.470 0.002 0.000 0.327 216 S CA 0.000 58.215 58.200 0.025 0.000 1.107 216 S CB 0.000 63.215 63.200 0.025 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517