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 2c9t_1_E DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYYEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRER 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 0.000 175.977 176.000 -0.038 0.000 1.003 1 Q CA 0.000 55.787 55.803 -0.027 0.000 1.022 1 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 2 A N 2.647 125.450 122.820 -0.028 0.000 1.859 2 A HA -0.245 4.087 4.320 0.019 0.000 0.217 2 A C 1.928 179.492 177.584 -0.033 0.000 1.198 2 A CA 2.217 54.237 52.037 -0.029 0.000 0.629 2 A CB -0.856 18.132 19.000 -0.021 0.000 0.830 2 A HN 0.452 nan 8.150 nan 0.000 0.446 3 N N -0.392 118.295 118.700 -0.021 0.000 2.120 3 N HA -0.145 4.607 4.740 0.019 0.000 0.188 3 N C 1.641 177.123 175.510 -0.046 0.000 1.024 3 N CA 1.617 54.670 53.050 0.004 0.000 0.852 3 N CB -0.568 37.936 38.487 0.029 0.000 1.003 3 N HN 0.418 nan 8.380 nan 0.000 0.424 4 L N 1.192 122.344 121.223 -0.118 0.000 2.027 4 L HA 0.024 4.376 4.340 0.019 0.000 0.206 4 L C 2.294 178.986 176.870 -0.297 0.000 1.074 4 L CA 1.271 55.952 54.840 -0.265 0.000 0.745 4 L CB -0.660 41.276 42.059 -0.206 0.000 0.898 4 L HN 0.078 nan 8.230 nan 0.000 0.433 5 M N -1.007 118.489 119.600 -0.172 0.000 2.089 5 M HA -0.305 4.186 4.480 0.019 0.000 0.257 5 M C 2.468 178.682 176.300 -0.144 0.000 1.071 5 M CA 1.954 57.171 55.300 -0.138 0.000 1.096 5 M CB -0.312 32.242 32.600 -0.076 0.000 1.330 5 M HN 0.213 nan 8.290 nan 0.000 0.403 6 R N -0.260 120.181 120.500 -0.097 0.000 2.073 6 R HA -0.185 4.167 4.340 0.019 0.000 0.234 6 R C 2.134 178.373 176.300 -0.102 0.000 1.134 6 R CA 1.478 57.557 56.100 -0.034 0.000 0.952 6 R CB -0.679 29.659 30.300 0.064 0.000 0.850 6 R HN 0.285 nan 8.270 nan 0.000 0.433 7 L N 1.718 122.758 121.223 -0.306 0.000 1.989 7 L HA -0.209 4.143 4.340 0.019 0.000 0.211 7 L C 1.838 178.214 176.870 -0.822 0.000 1.071 7 L CA 1.925 56.241 54.840 -0.872 0.000 0.749 7 L CB -0.397 40.894 42.059 -1.280 0.000 0.890 7 L HN -0.015 nan 8.230 nan 0.000 0.431 8 K N -0.998 118.948 120.400 -0.756 0.000 2.063 8 K HA -0.176 4.156 4.320 0.019 0.000 0.208 8 K C 2.336 178.712 176.600 -0.372 0.000 1.048 8 K CA 1.548 57.429 56.287 -0.677 0.000 0.928 8 K CB -0.453 31.832 32.500 -0.359 0.000 0.713 8 K HN 0.453 nan 8.250 nan 0.000 0.442 9 S N 1.323 116.896 115.700 -0.212 0.000 2.359 9 S HA -0.206 4.276 4.470 0.019 0.000 0.224 9 S C 1.507 176.046 174.600 -0.102 0.000 1.035 9 S CA 1.867 60.012 58.200 -0.092 0.000 1.018 9 S CB -0.293 62.872 63.200 -0.058 0.000 0.876 9 S HN 0.193 nan 8.310 nan 0.000 0.448 10 D N 1.136 121.445 120.400 -0.153 0.000 2.117 10 D HA -0.006 4.645 4.640 0.019 0.000 0.198 10 D C 2.015 178.218 176.300 -0.162 0.000 0.982 10 D CA 0.984 54.922 54.000 -0.104 0.000 0.828 10 D CB -0.464 40.321 40.800 -0.026 0.000 0.967 10 D HN 0.401 nan 8.370 nan 0.000 0.464 11 L N -0.597 120.398 121.223 -0.380 0.000 2.141 11 L HA -0.111 4.241 4.340 0.019 0.000 0.209 11 L C 1.854 178.586 176.870 -0.230 0.000 1.094 11 L CA 0.805 55.387 54.840 -0.431 0.000 0.763 11 L CB -0.094 41.461 42.059 -0.840 0.000 0.908 11 L HN -0.020 nan 8.230 nan 0.000 0.437 12 F N -1.352 118.591 119.950 -0.011 0.000 2.553 12 F HA 0.120 4.660 4.527 0.022 0.000 0.282 12 F C 1.549 177.361 175.800 0.021 0.000 1.089 12 F CA -0.087 57.925 58.000 0.020 0.000 1.411 12 F CB -0.395 38.612 39.000 0.011 0.000 1.125 12 F HN 0.009 nan 8.300 nan 0.000 0.610 13 N N 0.283 119.085 118.700 0.169 0.000 2.295 13 N HA 0.151 4.903 4.740 0.019 0.000 0.221 13 N C 1.254 176.807 175.510 0.072 0.000 1.129 13 N CA 0.146 53.261 53.050 0.107 0.000 0.836 13 N CB 0.256 38.788 38.487 0.074 0.000 1.040 13 N HN 0.259 nan 8.380 nan 0.000 0.494 14 R N -0.995 119.550 120.500 0.075 0.000 2.276 14 R HA 0.232 4.583 4.340 0.019 0.000 0.195 14 R C 0.304 176.643 176.300 0.065 0.000 0.908 14 R CA 0.222 56.357 56.100 0.058 0.000 1.083 14 R CB 0.545 30.873 30.300 0.047 0.000 1.182 14 R HN 0.028 nan 8.270 nan 0.000 0.608 15 S N 0.183 115.934 115.700 0.086 0.000 2.632 15 S HA 0.580 5.062 4.470 0.019 0.000 0.289 15 S C -2.631 172.030 174.600 0.102 0.000 1.115 15 S CA -1.623 56.629 58.200 0.086 0.000 0.889 15 S CB 1.387 64.642 63.200 0.092 0.000 1.116 15 S HN -0.138 nan 8.310 nan 0.000 0.486 16 P HA 0.242 nan 4.420 nan 0.000 0.272 16 P C -0.326 177.051 177.300 0.129 0.000 1.240 16 P CA -0.456 62.700 63.100 0.094 0.000 0.791 16 P CB 0.210 31.952 31.700 0.070 0.000 0.978 17 M N 1.290 120.970 119.600 0.134 0.000 2.252 17 M HA 0.019 4.511 4.480 0.019 0.000 0.329 17 M C -0.130 176.290 176.300 0.200 0.000 1.101 17 M CA -0.185 55.226 55.300 0.186 0.000 1.117 17 M CB 0.006 32.708 32.600 0.170 0.000 1.563 17 M HN 0.293 nan 8.290 nan 0.000 0.445 18 Y N 7.112 127.480 120.300 0.113 0.000 2.881 18 Y HA 0.016 4.576 4.550 0.017 0.000 0.335 18 Y C -1.643 174.261 175.900 0.007 0.000 1.263 18 Y CA -1.079 57.042 58.100 0.036 0.000 1.572 18 Y CB 0.162 38.639 38.460 0.027 0.000 1.237 18 Y HN 0.469 nan 8.280 nan 0.000 0.568 19 P HA 0.187 nan 4.420 nan 0.000 0.255 19 P C 0.277 177.252 177.300 -0.542 0.000 1.301 19 P CA 1.026 63.910 63.100 -0.360 0.000 0.817 19 P CB -0.215 31.335 31.700 -0.249 0.000 1.259 20 G N 1.505 109.508 108.800 -1.329 0.000 2.781 20 G HA2 -0.129 3.842 3.960 0.019 0.000 0.683 20 G HA3 -0.129 3.842 3.960 0.019 0.000 0.683 20 G C -3.014 171.223 174.900 -1.106 0.000 1.390 20 G CA -0.810 43.443 45.100 -1.411 0.000 0.850 20 G HN 0.110 nan 8.290 nan 0.000 0.557 21 P HA 0.413 nan 4.420 nan 0.000 0.272 21 P C 0.440 177.583 177.300 -0.262 0.000 1.223 21 P CA 0.765 63.578 63.100 -0.478 0.000 0.784 21 P CB 1.188 32.579 31.700 -0.514 0.000 0.923 22 T N -2.645 111.834 114.554 -0.125 0.000 2.831 22 T HA 0.341 4.702 4.350 0.019 0.000 0.287 22 T C 1.255 175.953 174.700 -0.002 0.000 1.070 22 T CA -0.803 61.287 62.100 -0.016 0.000 1.010 22 T CB 1.343 70.202 68.868 -0.015 0.000 1.264 22 T HN 0.432 nan 8.240 nan 0.000 0.532 23 K N 0.122 120.537 120.400 0.026 0.000 2.209 23 K HA -0.097 4.235 4.320 0.019 0.000 0.204 23 K C 0.744 177.322 176.600 -0.037 0.000 1.048 23 K CA 1.557 57.847 56.287 0.006 0.000 0.940 23 K CB -0.304 32.191 32.500 -0.009 0.000 0.729 23 K HN 0.544 nan 8.250 nan 0.000 0.451 24 D N 0.984 121.365 120.400 -0.031 0.000 2.348 24 D HA -0.055 4.597 4.640 0.019 0.000 0.211 24 D C -0.187 176.099 176.300 -0.023 0.000 0.998 24 D CA 0.825 54.804 54.000 -0.034 0.000 0.873 24 D CB 0.205 40.988 40.800 -0.028 0.000 0.925 24 D HN 0.324 nan 8.370 nan 0.000 0.524 25 D N 0.726 121.113 120.400 -0.022 0.000 2.656 25 D HA 0.139 4.791 4.640 0.019 0.000 0.303 25 D C -2.611 173.674 176.300 -0.026 0.000 1.199 25 D CA -1.848 52.145 54.000 -0.012 0.000 0.797 25 D CB 1.263 42.068 40.800 0.007 0.000 1.170 25 D HN -0.123 nan 8.370 nan 0.000 0.509 26 P HA 0.356 nan 4.420 nan 0.000 0.274 26 P C -0.706 176.580 177.300 -0.024 0.000 1.246 26 P CA -0.638 62.448 63.100 -0.024 0.000 0.795 26 P CB 1.257 32.968 31.700 0.019 0.000 1.006 27 L N -2.601 118.603 121.223 -0.033 0.000 2.409 27 L HA 0.752 5.103 4.340 0.019 0.000 0.255 27 L C -0.691 176.203 176.870 0.040 0.000 1.027 27 L CA -0.605 54.238 54.840 0.006 0.000 0.834 27 L CB 0.921 42.978 42.059 -0.004 0.000 1.426 27 L HN 0.117 nan 8.230 nan 0.000 0.411 28 T N 1.042 115.644 114.554 0.080 0.000 2.794 28 T HA 0.714 5.076 4.350 0.019 0.000 0.280 28 T C -0.527 174.265 174.700 0.153 0.000 0.987 28 T CA -0.426 61.730 62.100 0.093 0.000 0.993 28 T CB 1.543 70.455 68.868 0.073 0.000 0.939 28 T HN 0.508 nan 8.240 nan 0.000 0.449 29 V N 3.948 123.948 119.914 0.143 0.000 2.384 29 V HA 0.389 4.521 4.120 0.019 0.000 0.287 29 V C 0.317 176.490 176.094 0.132 0.000 1.020 29 V CA -0.736 61.676 62.300 0.188 0.000 0.850 29 V CB 1.658 33.568 31.823 0.145 0.000 0.987 29 V HN 0.971 nan 8.190 nan 0.000 0.436 30 T N 6.988 121.622 114.554 0.133 0.000 2.744 30 T HA 0.595 4.957 4.350 0.019 0.000 0.291 30 T C -0.199 174.517 174.700 0.026 0.000 0.957 30 T CA -0.239 61.900 62.100 0.065 0.000 1.002 30 T CB 0.523 69.418 68.868 0.045 0.000 0.919 30 T HN 0.329 nan 8.240 nan 0.000 0.468 31 L N 2.559 123.765 121.223 -0.028 0.000 2.334 31 L HA 0.827 5.179 4.340 0.019 0.000 0.275 31 L C 0.680 177.435 176.870 -0.191 0.000 1.036 31 L CA -0.831 53.914 54.840 -0.157 0.000 0.807 31 L CB 1.594 43.539 42.059 -0.190 0.000 1.231 31 L HN 0.778 nan 8.230 nan 0.000 0.438 32 G N 1.766 110.355 108.800 -0.353 0.000 2.739 32 G HA2 0.598 4.570 3.960 0.019 0.000 0.292 32 G HA3 0.598 4.570 3.960 0.019 0.000 0.292 32 G C -1.536 173.095 174.900 -0.447 0.000 1.444 32 G CA -0.317 44.629 45.100 -0.257 0.000 1.144 32 G HN 0.218 nan 8.290 nan 0.000 0.550 33 F N 1.092 120.962 119.950 -0.134 0.000 2.421 33 F HA 0.565 5.105 4.527 0.020 0.000 0.337 33 F C 0.769 176.532 175.800 -0.062 0.000 1.105 33 F CA -0.394 57.517 58.000 -0.148 0.000 1.049 33 F CB 2.668 41.492 39.000 -0.292 0.000 1.139 33 F HN 0.212 nan 8.300 nan 0.000 0.479 34 T N 4.907 119.549 114.554 0.146 0.000 2.788 34 T HA 0.368 4.730 4.350 0.019 0.000 0.296 34 T C -0.868 173.853 174.700 0.036 0.000 1.009 34 T CA -0.421 61.719 62.100 0.066 0.000 0.949 34 T CB 0.712 69.598 68.868 0.030 0.000 0.946 34 T HN 0.316 nan 8.240 nan 0.000 0.453 35 L N 3.904 125.173 121.223 0.077 0.000 2.265 35 L HA 0.404 4.756 4.340 0.019 0.000 0.288 35 L C 1.161 178.124 176.870 0.154 0.000 1.058 35 L CA 0.231 55.155 54.840 0.139 0.000 0.809 35 L CB 1.160 43.305 42.059 0.143 0.000 1.179 35 L HN 0.680 nan 8.230 nan 0.000 0.429 36 Q N 2.000 121.807 119.800 0.012 0.000 2.324 36 Q HA 0.149 4.501 4.340 0.019 0.000 0.207 36 Q C -0.625 175.184 176.000 -0.318 0.000 0.928 36 Q CA 0.385 56.093 55.803 -0.159 0.000 0.890 36 Q CB 0.658 29.208 28.738 -0.313 0.000 1.001 36 Q HN 0.777 nan 8.270 nan 0.000 0.517 37 D N -1.026 119.300 120.400 -0.124 0.000 2.745 37 D HA 0.253 4.904 4.640 0.019 0.000 0.221 37 D C -1.626 174.749 176.300 0.125 0.000 1.237 37 D CA -0.422 53.481 54.000 -0.162 0.000 0.781 37 D CB 1.381 42.103 40.800 -0.131 0.000 1.575 37 D HN 0.098 nan 8.370 nan 0.000 0.482 38 I N 3.634 124.347 120.570 0.240 0.000 2.301 38 I HA 0.149 4.331 4.170 0.019 0.000 0.292 38 I C 1.419 177.650 176.117 0.190 0.000 1.046 38 I CA -0.388 60.974 61.300 0.103 0.000 1.282 38 I CB 1.433 39.349 38.000 -0.140 0.000 1.409 38 I HN 0.282 nan 8.210 nan 0.000 0.484 39 V N 4.980 124.963 119.914 0.115 0.000 2.500 39 V HA 0.031 4.163 4.120 0.019 0.000 0.243 39 V C 0.710 176.919 176.094 0.192 0.000 1.039 39 V CA 1.018 63.400 62.300 0.136 0.000 1.053 39 V CB -0.406 31.455 31.823 0.063 0.000 0.695 39 V HN 0.713 nan 8.190 nan 0.000 0.463 40 K N -0.472 119.999 120.400 0.118 0.000 2.527 40 K HA 0.628 4.960 4.320 0.019 0.000 0.260 40 K C -2.038 174.557 176.600 -0.008 0.000 0.937 40 K CA -0.447 55.908 56.287 0.113 0.000 0.826 40 K CB 2.815 35.356 32.500 0.067 0.000 1.359 40 K HN -0.083 nan 8.250 nan 0.000 0.434 41 V N 2.474 122.403 119.914 0.025 0.000 2.588 41 V HA 0.357 4.488 4.120 0.019 0.000 0.304 41 V C -1.353 174.750 176.094 0.016 0.000 1.042 41 V CA -0.644 61.633 62.300 -0.039 0.000 0.877 41 V CB 1.847 33.630 31.823 -0.066 0.000 0.996 41 V HN 0.819 nan 8.190 nan 0.000 0.425 42 D N 2.324 122.712 120.400 -0.020 0.000 2.440 42 D HA 0.254 4.905 4.640 0.019 0.000 0.252 42 D C 0.903 177.192 176.300 -0.018 0.000 1.180 42 D CA -0.080 53.915 54.000 -0.007 0.000 0.894 42 D CB 1.948 42.740 40.800 -0.014 0.000 1.111 42 D HN 0.524 nan 8.370 nan 0.000 0.544 43 S N 1.264 116.963 115.700 -0.001 0.000 2.562 43 S HA -0.095 4.387 4.470 0.019 0.000 0.221 43 S C 1.675 176.270 174.600 -0.008 0.000 0.975 43 S CA 0.672 58.868 58.200 -0.006 0.000 0.918 43 S CB -0.053 63.150 63.200 0.006 0.000 0.772 43 S HN 0.306 nan 8.310 nan 0.000 0.531 44 S N 1.566 117.263 115.700 -0.005 0.000 2.496 44 S HA -0.015 4.466 4.470 0.019 0.000 0.224 44 S C 1.619 176.212 174.600 -0.012 0.000 0.996 44 S CA 0.831 59.028 58.200 -0.006 0.000 0.927 44 S CB -0.632 62.568 63.200 -0.001 0.000 0.774 44 S HN 0.734 nan 8.310 nan 0.000 0.524 45 T N -2.438 112.105 114.554 -0.019 0.000 2.975 45 T HA 0.286 4.648 4.350 0.019 0.000 0.261 45 T C 0.129 174.806 174.700 -0.039 0.000 0.984 45 T CA -0.111 61.974 62.100 -0.025 0.000 0.911 45 T CB -0.424 68.431 68.868 -0.023 0.000 1.127 45 T HN 0.240 nan 8.240 nan 0.000 0.514 46 N N 2.295 120.965 118.700 -0.049 0.000 2.714 46 N HA -0.128 4.623 4.740 0.019 0.000 0.253 46 N C -0.999 174.437 175.510 -0.123 0.000 1.024 46 N CA 0.817 53.821 53.050 -0.076 0.000 0.726 46 N CB -1.357 37.094 38.487 -0.061 0.000 0.908 46 N HN 0.761 nan 8.380 nan 0.000 0.542 47 E N -0.583 119.541 120.200 -0.127 0.000 2.199 47 E HA 0.625 4.986 4.350 0.019 0.000 0.269 47 E C -0.405 176.065 176.600 -0.215 0.000 0.899 47 E CA -0.876 55.416 56.400 -0.180 0.000 0.772 47 E CB 2.164 31.805 29.700 -0.097 0.000 1.155 47 E HN -0.039 nan 8.360 nan 0.000 0.408 48 V N 2.482 122.167 119.914 -0.381 0.000 2.628 48 V HA 0.271 4.403 4.120 0.019 0.000 0.306 48 V C -0.889 175.139 176.094 -0.110 0.000 1.045 48 V CA -0.925 61.192 62.300 -0.306 0.000 0.905 48 V CB 2.036 33.605 31.823 -0.424 0.000 0.997 48 V HN 0.637 nan 8.190 nan 0.000 0.436 49 D N 4.199 124.589 120.400 -0.017 0.000 2.303 49 D HA 0.612 5.264 4.640 0.019 0.000 0.236 49 D C -0.542 175.818 176.300 0.100 0.000 1.068 49 D CA -0.020 54.024 54.000 0.073 0.000 0.830 49 D CB 1.556 42.381 40.800 0.041 0.000 1.109 49 D HN 0.298 nan 8.370 nan 0.000 0.496 50 L N 1.347 122.683 121.223 0.188 0.000 2.334 50 L HA 0.640 4.992 4.340 0.019 0.000 0.273 50 L C -0.401 176.533 176.870 0.105 0.000 1.013 50 L CA -1.229 53.724 54.840 0.188 0.000 0.816 50 L CB 1.921 44.169 42.059 0.315 0.000 1.278 50 L HN -0.024 nan 8.230 nan 0.000 0.431 51 V N 2.589 122.537 119.914 0.058 0.000 2.448 51 V HA 0.524 4.656 4.120 0.019 0.000 0.295 51 V C -1.012 175.075 176.094 -0.010 0.000 1.025 51 V CA -0.514 61.738 62.300 -0.080 0.000 0.859 51 V CB 1.333 33.108 31.823 -0.080 0.000 0.988 51 V HN 0.673 nan 8.190 nan 0.000 0.431 52 Y N 3.353 123.658 120.300 0.008 0.000 2.625 52 Y HA 0.786 5.347 4.550 0.019 0.000 0.338 52 Y C -1.828 174.146 175.900 0.123 0.000 1.123 52 Y CA -1.927 56.160 58.100 -0.021 0.000 1.046 52 Y CB 1.174 39.681 38.460 0.078 0.000 1.299 52 Y HN 0.422 nan 8.280 nan 0.000 0.464 53 Y N 0.856 121.284 120.300 0.214 0.000 2.328 53 Y HA 0.434 4.996 4.550 0.020 0.000 0.337 53 Y C 0.009 175.954 175.900 0.075 0.000 1.008 53 Y CA -1.887 56.260 58.100 0.077 0.000 1.129 53 Y CB 1.523 39.980 38.460 -0.004 0.000 1.185 53 Y HN 0.737 nan 8.280 nan 0.000 0.476 54 E N 3.484 123.751 120.200 0.112 0.000 2.070 54 E HA 0.131 4.493 4.350 0.019 0.000 0.261 54 E C -0.817 175.616 176.600 -0.279 0.000 0.926 54 E CA -0.550 55.695 56.400 -0.259 0.000 0.760 54 E CB 0.664 30.236 29.700 -0.213 0.000 1.133 54 E HN 0.710 nan 8.360 nan 0.000 0.420 55 Q N 3.750 123.386 119.800 -0.275 0.000 2.293 55 Q HA 0.060 4.411 4.340 0.019 0.000 0.263 55 Q C -0.893 175.013 176.000 -0.156 0.000 1.002 55 Q CA 0.199 55.895 55.803 -0.178 0.000 0.910 55 Q CB 0.698 29.363 28.738 -0.123 0.000 1.185 55 Q HN 0.532 nan 8.270 nan 0.000 0.401 56 Q N 3.806 123.592 119.800 -0.023 0.000 2.333 56 Q HA 0.552 4.904 4.340 0.019 0.000 0.267 56 Q C -1.055 175.089 176.000 0.241 0.000 1.012 56 Q CA -0.582 55.316 55.803 0.158 0.000 0.824 56 Q CB 2.304 31.240 28.738 0.329 0.000 1.290 56 Q HN 0.457 nan 8.270 nan 0.000 0.449 57 R N 1.895 122.554 120.500 0.264 0.000 2.628 57 R HA 0.632 4.984 4.340 0.019 0.000 0.288 57 R C -1.441 175.069 176.300 0.348 0.000 0.980 57 R CA -0.645 55.536 56.100 0.135 0.000 0.891 57 R CB 1.680 31.988 30.300 0.015 0.000 1.188 57 R HN 0.785 nan 8.270 nan 0.000 0.450 58 W N 0.908 122.232 121.300 0.040 0.000 2.923 58 W HA 0.590 5.260 4.660 0.016 0.000 0.373 58 W C -1.911 174.612 176.519 0.007 0.000 1.205 58 W CA -1.054 56.319 57.345 0.047 0.000 1.180 58 W CB 1.092 30.629 29.460 0.129 0.000 1.477 58 W HN 0.340 nan 8.180 nan 0.000 0.581 59 K N 1.702 122.192 120.400 0.150 0.000 2.535 59 K HA 0.626 4.958 4.320 0.019 0.000 0.250 59 K C -1.921 174.701 176.600 0.037 0.000 0.948 59 K CA -0.579 55.696 56.287 -0.020 0.000 0.796 59 K CB 1.553 34.027 32.500 -0.045 0.000 1.216 59 K HN 0.689 nan 8.250 nan 0.000 0.432 60 L N 4.036 125.234 121.223 -0.041 0.000 2.362 60 L HA 0.342 4.694 4.340 0.019 0.000 0.275 60 L C 0.734 177.544 176.870 -0.101 0.000 0.998 60 L CA -1.058 53.704 54.840 -0.129 0.000 0.820 60 L CB 1.712 43.634 42.059 -0.228 0.000 1.270 60 L HN 0.718 nan 8.230 nan 0.000 0.415 61 N N 0.807 119.452 118.700 -0.092 0.000 2.149 61 N HA -0.175 4.577 4.740 0.019 0.000 0.188 61 N C 1.826 177.328 175.510 -0.013 0.000 1.019 61 N CA 1.719 54.742 53.050 -0.046 0.000 0.857 61 N CB -0.023 38.448 38.487 -0.027 0.000 0.997 61 N HN 0.729 nan 8.380 nan 0.000 0.426 62 S N -0.326 115.358 115.700 -0.025 0.000 2.507 62 S HA 0.020 4.502 4.470 0.019 0.000 0.235 62 S C 1.504 176.151 174.600 0.077 0.000 0.988 62 S CA 0.455 58.675 58.200 0.032 0.000 0.944 62 S CB -0.232 62.992 63.200 0.040 0.000 0.762 62 S HN 0.274 nan 8.310 nan 0.000 0.526 63 L N 0.319 121.586 121.223 0.073 0.000 2.728 63 L HA 0.416 4.767 4.340 0.019 0.000 0.238 63 L C 0.446 177.461 176.870 0.242 0.000 1.143 63 L CA -0.200 54.738 54.840 0.163 0.000 0.937 63 L CB -0.050 42.094 42.059 0.142 0.000 1.225 63 L HN 0.287 nan 8.230 nan 0.000 0.507 64 M N 0.250 119.931 119.600 0.136 0.000 2.250 64 M HA 0.235 4.726 4.480 0.019 0.000 0.344 64 M C -0.719 175.757 176.300 0.294 0.000 1.150 64 M CA 0.104 55.451 55.300 0.078 0.000 1.147 64 M CB 0.803 33.399 32.600 -0.006 0.000 1.498 64 M HN 0.119 nan 8.290 nan 0.000 0.461 65 W N 0.864 122.201 121.300 0.061 0.000 3.137 65 W HA 0.473 5.139 4.660 0.011 0.000 0.324 65 W C -1.736 174.871 176.519 0.147 0.000 1.253 65 W CA -1.012 56.384 57.345 0.086 0.000 1.183 65 W CB 0.462 29.904 29.460 -0.031 0.000 1.424 65 W HN 0.436 nan 8.180 nan 0.000 0.566 66 D N 2.627 123.231 120.400 0.340 0.000 2.339 66 D HA 0.274 4.926 4.640 0.019 0.000 0.241 66 D C -1.473 175.047 176.300 0.368 0.000 1.183 66 D CA -2.276 51.840 54.000 0.193 0.000 0.859 66 D CB 1.797 42.694 40.800 0.162 0.000 1.067 66 D HN 0.091 nan 8.370 nan 0.000 0.484 67 P HA -0.136 nan 4.420 nan 0.000 0.218 67 P C 1.270 178.689 177.300 0.199 0.000 1.148 67 P CA 0.718 63.972 63.100 0.257 0.000 0.822 67 P CB 0.074 31.730 31.700 -0.074 0.000 0.784 68 N N 0.427 119.177 118.700 0.085 0.000 2.272 68 N HA -0.192 4.559 4.740 0.019 0.000 0.185 68 N C 1.189 176.707 175.510 0.013 0.000 1.014 68 N CA 1.040 54.111 53.050 0.036 0.000 0.870 68 N CB -0.095 38.395 38.487 0.005 0.000 0.975 68 N HN 0.239 nan 8.380 nan 0.000 0.433 69 E N -1.031 119.181 120.200 0.020 0.000 2.502 69 E HA -0.077 4.285 4.350 0.019 0.000 0.194 69 E C -0.289 176.020 176.600 -0.484 0.000 1.062 69 E CA 0.327 56.598 56.400 -0.215 0.000 0.867 69 E CB 0.212 29.751 29.700 -0.268 0.000 0.888 69 E HN 0.513 nan 8.360 nan 0.000 0.510 70 Y N -0.166 120.160 120.300 0.042 0.000 2.614 70 Y HA 0.279 4.836 4.550 0.012 0.000 0.296 70 Y C 0.723 176.626 175.900 0.004 0.000 0.942 70 Y CA -0.427 57.664 58.100 -0.014 0.000 1.111 70 Y CB 1.241 39.649 38.460 -0.087 0.000 1.182 70 Y HN 0.015 nan 8.280 nan 0.000 0.624 71 G N 1.878 110.724 108.800 0.078 0.000 2.338 71 G HA2 -0.394 3.577 3.960 0.019 0.000 0.296 71 G HA3 -0.394 3.577 3.960 0.019 0.000 0.296 71 G C 0.240 175.187 174.900 0.079 0.000 1.040 71 G CA 0.354 45.488 45.100 0.056 0.000 1.004 71 G HN 0.798 nan 8.290 nan 0.000 0.509 72 N N -2.161 116.593 118.700 0.090 0.000 2.693 72 N HA -0.260 4.492 4.740 0.019 0.000 0.250 72 N C 0.400 175.995 175.510 0.141 0.000 1.033 72 N CA 1.614 54.721 53.050 0.094 0.000 0.747 72 N CB -1.936 36.574 38.487 0.038 0.000 0.964 72 N HN 0.848 nan 8.380 nan 0.000 0.540 73 I N 0.363 121.067 120.570 0.223 0.000 2.598 73 I HA -0.028 4.153 4.170 0.019 0.000 0.284 73 I C 1.687 178.081 176.117 0.462 0.000 1.140 73 I CA 0.577 62.047 61.300 0.284 0.000 1.420 73 I CB 0.527 38.653 38.000 0.210 0.000 1.387 73 I HN 0.371 nan 8.210 nan 0.000 0.553 74 T N 0.497 115.266 114.554 0.359 0.000 3.015 74 T HA 0.198 4.559 4.350 0.019 0.000 0.250 74 T C -0.056 174.914 174.700 0.451 0.000 1.057 74 T CA -0.079 62.221 62.100 0.333 0.000 1.066 74 T CB -0.077 68.902 68.868 0.185 0.000 0.959 74 T HN 0.739 nan 8.240 nan 0.000 0.488 75 D N 0.410 121.091 120.400 0.469 0.000 2.639 75 D HA 0.571 5.223 4.640 0.019 0.000 0.271 75 D C -1.052 175.480 176.300 0.386 0.000 1.254 75 D CA -1.127 53.111 54.000 0.396 0.000 0.810 75 D CB 0.874 41.752 40.800 0.130 0.000 1.351 75 D HN 0.301 nan 8.370 nan 0.000 0.427 76 F N -2.827 117.219 119.950 0.159 0.000 2.713 76 F HA 0.796 5.332 4.527 0.016 0.000 0.311 76 F C -1.551 174.283 175.800 0.057 0.000 1.141 76 F CA -1.281 56.756 58.000 0.061 0.000 0.939 76 F CB 1.271 40.251 39.000 -0.033 0.000 1.325 76 F HN 0.202 nan 8.300 nan 0.000 0.453 77 R N 0.897 121.533 120.500 0.226 0.000 2.407 77 R HA 0.782 5.134 4.340 0.019 0.000 0.303 77 R C -0.798 175.665 176.300 0.271 0.000 0.981 77 R CA -0.628 55.555 56.100 0.137 0.000 0.905 77 R CB 1.613 31.972 30.300 0.099 0.000 1.099 77 R HN 0.915 nan 8.270 nan 0.000 0.459 78 T N 0.102 114.760 114.554 0.174 0.000 2.885 78 T HA 0.250 4.612 4.350 0.019 0.000 0.322 78 T C -0.913 173.823 174.700 0.060 0.000 1.387 78 T CA -0.558 61.661 62.100 0.199 0.000 1.041 78 T CB 1.187 70.323 68.868 0.447 0.000 1.287 78 T HN 0.491 nan 8.240 nan 0.000 0.491 79 S N 1.946 117.658 115.700 0.021 0.000 2.558 79 S HA 0.274 4.755 4.470 0.019 0.000 0.293 79 S C 1.675 176.208 174.600 -0.112 0.000 1.292 79 S CA 0.359 58.536 58.200 -0.038 0.000 1.063 79 S CB 0.107 63.279 63.200 -0.046 0.000 0.831 79 S HN 0.916 nan 8.310 nan 0.000 0.499 80 A N 4.800 127.522 122.820 -0.164 0.000 2.070 80 A HA 0.103 4.435 4.320 0.019 0.000 0.220 80 A C 2.251 179.698 177.584 -0.227 0.000 1.159 80 A CA 1.586 53.435 52.037 -0.313 0.000 0.656 80 A CB -0.962 17.670 19.000 -0.613 0.000 0.800 80 A HN 1.187 nan 8.150 nan 0.000 0.453 81 A N -0.266 122.459 122.820 -0.158 0.000 2.119 81 A HA -0.064 4.268 4.320 0.019 0.000 0.217 81 A C 1.487 178.973 177.584 -0.163 0.000 1.153 81 A CA 1.465 53.425 52.037 -0.130 0.000 0.692 81 A CB -0.326 18.620 19.000 -0.091 0.000 0.799 81 A HN 0.412 nan 8.150 nan 0.000 0.458 82 D N -0.180 120.074 120.400 -0.244 0.000 2.269 82 D HA 0.082 4.734 4.640 0.019 0.000 0.208 82 D C 0.896 176.919 176.300 -0.462 0.000 0.963 82 D CA 0.932 54.644 54.000 -0.481 0.000 0.864 82 D CB -0.025 40.335 40.800 -0.734 0.000 0.936 82 D HN 0.731 nan 8.370 nan 0.000 0.505 83 I N -4.658 115.802 120.570 -0.184 0.000 3.108 83 I HA 0.490 4.671 4.170 0.019 0.000 0.312 83 I C -0.626 175.588 176.117 0.162 0.000 1.095 83 I CA -1.522 59.811 61.300 0.054 0.000 1.000 83 I CB 1.659 39.750 38.000 0.152 0.000 1.229 83 I HN -0.235 nan 8.210 nan 0.000 0.454 84 W N 3.483 124.876 121.300 0.154 0.000 2.190 84 W HA 0.546 5.221 4.660 0.025 0.000 0.330 84 W C -0.420 176.164 176.519 0.108 0.000 1.299 84 W CA 0.630 58.066 57.345 0.153 0.000 1.215 84 W CB 0.961 30.608 29.460 0.313 0.000 1.147 84 W HN 0.774 nan 8.180 nan 0.000 0.563 85 T N 4.510 118.468 114.554 -0.993 0.000 2.909 85 T HA 0.528 4.890 4.350 0.019 0.000 0.299 85 T C -2.667 170.911 174.700 -1.870 0.000 1.073 85 T CA -2.129 59.264 62.100 -1.177 0.000 0.999 85 T CB 1.677 70.220 68.868 -0.541 0.000 1.098 85 T HN 0.324 nan 8.240 nan 0.000 0.477 86 P HA 0.214 nan 4.420 nan 0.000 0.271 86 P C -0.268 176.809 177.300 -0.371 0.000 1.218 86 P CA -0.142 62.399 63.100 -0.933 0.000 0.780 86 P CB 0.545 31.928 31.700 -0.528 0.000 0.901 87 D N 2.163 122.518 120.400 -0.075 0.000 3.060 87 D HA 0.054 4.706 4.640 0.019 0.000 0.245 87 D C 0.083 176.473 176.300 0.150 0.000 1.274 87 D CA -0.299 53.734 54.000 0.056 0.000 0.864 87 D CB -0.514 40.389 40.800 0.172 0.000 1.073 87 D HN 0.061 nan 8.370 nan 0.000 0.473 88 I N 1.641 122.273 120.570 0.103 0.000 2.505 88 I HA 0.114 4.296 4.170 0.019 0.000 0.287 88 I C 0.540 176.779 176.117 0.203 0.000 1.104 88 I CA 0.052 61.452 61.300 0.167 0.000 1.387 88 I CB 0.049 38.124 38.000 0.125 0.000 1.404 88 I HN -0.015 nan 8.210 nan 0.000 0.528 89 T N 4.746 119.436 114.554 0.227 0.000 2.893 89 T HA 0.667 5.029 4.350 0.019 0.000 0.291 89 T C 0.059 174.736 174.700 -0.038 0.000 1.028 89 T CA -0.719 61.481 62.100 0.167 0.000 0.995 89 T CB 2.071 71.067 68.868 0.213 0.000 1.051 89 T HN 0.645 nan 8.240 nan 0.000 0.470 90 A N 1.394 124.112 122.820 -0.169 0.000 2.404 90 A HA 0.446 4.778 4.320 0.019 0.000 0.273 90 A C 0.201 177.647 177.584 -0.230 0.000 1.144 90 A CA -0.296 51.336 52.037 -0.674 0.000 0.806 90 A CB -0.246 18.386 19.000 -0.613 0.000 1.080 90 A HN 0.889 nan 8.150 nan 0.000 0.509 91 Y N 1.759 121.974 120.300 -0.142 0.000 2.561 91 Y HA -0.015 4.547 4.550 0.019 0.000 0.291 91 Y C 1.875 177.801 175.900 0.043 0.000 1.141 91 Y CA 0.918 59.055 58.100 0.061 0.000 1.303 91 Y CB -0.121 38.377 38.460 0.063 0.000 1.015 91 Y HN 0.705 nan 8.280 nan 0.000 0.547 92 S N -1.512 114.251 115.700 0.105 0.000 2.809 92 S HA 0.235 4.717 4.470 0.019 0.000 0.248 92 S C 0.252 174.934 174.600 0.136 0.000 1.071 92 S CA -0.478 57.799 58.200 0.128 0.000 1.059 92 S CB -0.573 62.715 63.200 0.147 0.000 0.923 92 S HN 0.172 nan 8.310 nan 0.000 0.516 93 S N 1.443 117.197 115.700 0.091 0.000 2.579 93 S HA 0.342 4.823 4.470 0.019 0.000 0.275 93 S C 0.991 175.638 174.600 0.078 0.000 1.345 93 S CA 0.338 58.598 58.200 0.099 0.000 1.031 93 S CB 0.898 64.130 63.200 0.054 0.000 0.892 93 S HN 0.600 nan 8.310 nan 0.000 0.529 94 T N -0.862 113.734 114.554 0.070 0.000 3.010 94 T HA 0.368 4.730 4.350 0.019 0.000 0.257 94 T C 0.421 175.136 174.700 0.024 0.000 1.020 94 T CA -0.585 61.537 62.100 0.038 0.000 0.938 94 T CB -0.089 68.792 68.868 0.021 0.000 1.049 94 T HN 0.657 nan 8.240 nan 0.000 0.522 95 R N 1.038 121.555 120.500 0.028 0.000 2.774 95 R HA 0.520 4.871 4.340 0.019 0.000 0.272 95 R C -3.293 173.012 176.300 0.009 0.000 1.000 95 R CA -2.102 54.006 56.100 0.014 0.000 0.906 95 R CB 0.205 30.515 30.300 0.016 0.000 1.227 95 R HN 0.023 nan 8.270 nan 0.000 0.468 96 P HA -0.032 nan 4.420 nan 0.000 0.265 96 P C -0.045 177.257 177.300 0.002 0.000 1.193 96 P CA -0.208 62.885 63.100 -0.013 0.000 0.765 96 P CB 0.462 32.151 31.700 -0.019 0.000 0.823 97 V N 4.078 123.996 119.914 0.007 0.000 2.673 97 V HA -0.044 4.088 4.120 0.019 0.000 0.303 97 V C 0.090 176.184 176.094 -0.000 0.000 1.046 97 V CA 0.413 62.725 62.300 0.020 0.000 1.126 97 V CB 0.098 31.949 31.823 0.047 0.000 0.934 97 V HN 0.452 nan 8.190 nan 0.000 0.487 98 Q N 4.759 124.552 119.800 -0.013 0.000 2.303 98 Q HA 0.462 4.813 4.340 0.019 0.000 0.257 98 Q C -0.790 175.186 176.000 -0.040 0.000 0.941 98 Q CA -0.588 55.202 55.803 -0.023 0.000 0.931 98 Q CB 1.993 30.718 28.738 -0.023 0.000 1.215 98 Q HN 0.701 nan 8.270 nan 0.000 0.437 99 V N 5.054 124.951 119.914 -0.028 0.000 2.461 99 V HA 0.089 4.220 4.120 0.019 0.000 0.275 99 V C 0.820 176.892 176.094 -0.037 0.000 1.047 99 V CA 0.144 62.424 62.300 -0.034 0.000 0.955 99 V CB 0.911 32.730 31.823 -0.007 0.000 0.988 99 V HN 0.813 nan 8.190 nan 0.000 0.471 100 L N 3.440 124.632 121.223 -0.051 0.000 2.638 100 L HA 0.222 4.574 4.340 0.019 0.000 0.232 100 L C 0.954 177.794 176.870 -0.049 0.000 1.099 100 L CA 0.244 55.058 54.840 -0.044 0.000 0.883 100 L CB 0.491 42.526 42.059 -0.040 0.000 1.136 100 L HN 0.774 nan 8.230 nan 0.000 0.492 101 S N -0.940 114.721 115.700 -0.065 0.000 2.638 101 S HA 0.713 5.195 4.470 0.019 0.000 0.302 101 S C -2.719 171.861 174.600 -0.034 0.000 1.096 101 S CA -1.385 56.768 58.200 -0.078 0.000 0.953 101 S CB 1.444 64.554 63.200 -0.150 0.000 1.107 101 S HN -0.203 nan 8.310 nan 0.000 0.503 102 P HA 0.233 nan 4.420 nan 0.000 0.271 102 P C -0.852 176.507 177.300 0.099 0.000 1.218 102 P CA -0.323 62.793 63.100 0.027 0.000 0.780 102 P CB 0.232 31.942 31.700 0.017 0.000 0.901 103 Q N 2.515 122.393 119.800 0.131 0.000 2.844 103 Q HA 0.316 4.668 4.340 0.019 0.000 0.235 103 Q C -0.265 175.834 176.000 0.164 0.000 1.336 103 Q CA 0.292 56.244 55.803 0.248 0.000 1.026 103 Q CB -0.189 28.643 28.738 0.156 0.000 1.513 103 Q HN 0.486 nan 8.270 nan 0.000 0.577 104 I N 0.415 121.136 120.570 0.251 0.000 2.619 104 I HA 0.588 4.770 4.170 0.019 0.000 0.292 104 I C -0.559 175.678 176.117 0.200 0.000 1.100 104 I CA -0.939 60.438 61.300 0.129 0.000 1.043 104 I CB 2.105 40.155 38.000 0.083 0.000 1.239 104 I HN 0.268 nan 8.210 nan 0.000 0.420 105 A N 5.332 128.192 122.820 0.066 0.000 2.346 105 A HA 0.909 5.241 4.320 0.019 0.000 0.313 105 A C -0.969 176.592 177.584 -0.040 0.000 1.140 105 A CA -0.604 51.465 52.037 0.054 0.000 0.826 105 A CB 1.743 20.689 19.000 -0.090 0.000 1.332 105 A HN 0.401 nan 8.150 nan 0.000 0.457 106 V N 1.027 120.882 119.914 -0.098 0.000 2.384 106 V HA 0.456 4.587 4.120 0.019 0.000 0.287 106 V C -0.493 175.432 176.094 -0.282 0.000 1.020 106 V CA -0.467 61.733 62.300 -0.167 0.000 0.850 106 V CB 1.181 32.940 31.823 -0.108 0.000 0.987 106 V HN 0.599 nan 8.190 nan 0.000 0.436 107 V N 4.005 123.650 119.914 -0.448 0.000 2.435 107 V HA 0.557 4.689 4.120 0.019 0.000 0.290 107 V C 0.334 176.293 176.094 -0.225 0.000 1.030 107 V CA -0.211 61.825 62.300 -0.440 0.000 0.881 107 V CB 1.985 33.407 31.823 -0.668 0.000 0.983 107 V HN 0.932 nan 8.190 nan 0.000 0.445 108 T N 2.177 116.623 114.554 -0.179 0.000 2.940 108 T HA 0.318 4.679 4.350 0.019 0.000 0.288 108 T C 0.977 175.323 174.700 -0.589 0.000 1.033 108 T CA -0.157 61.809 62.100 -0.224 0.000 1.033 108 T CB 1.232 69.937 68.868 -0.272 0.000 1.079 108 T HN 0.991 nan 8.240 nan 0.000 0.496 109 H N 0.480 118.978 119.070 -0.952 0.000 2.521 109 H HA -0.019 4.547 4.556 0.015 0.000 0.286 109 H C 1.307 176.052 175.328 -0.972 0.000 1.034 109 H CA 1.517 56.404 56.048 -1.936 0.000 1.278 109 H CB -0.060 28.726 29.762 -1.627 0.000 1.386 109 H HN 0.521 nan 8.280 nan 0.000 0.567 110 D N -0.116 119.663 120.400 -1.034 0.000 2.328 110 D HA 0.083 4.734 4.640 0.019 0.000 0.226 110 D C 1.489 177.580 176.300 -0.349 0.000 1.066 110 D CA 0.445 54.095 54.000 -0.585 0.000 0.861 110 D CB -0.423 40.049 40.800 -0.547 0.000 0.912 110 D HN 0.656 nan 8.370 nan 0.000 0.521 111 G N -0.339 108.266 108.800 -0.324 0.000 2.157 111 G HA2 -0.251 3.720 3.960 0.019 0.000 0.239 111 G HA3 -0.251 3.720 3.960 0.019 0.000 0.239 111 G C 0.198 174.980 174.900 -0.197 0.000 0.982 111 G CA 0.170 45.170 45.100 -0.166 0.000 0.650 111 G HN 0.515 nan 8.290 nan 0.000 0.527 112 S N -0.272 115.266 115.700 -0.270 0.000 2.523 112 S HA 0.608 5.090 4.470 0.019 0.000 0.275 112 S C 0.345 174.711 174.600 -0.390 0.000 1.281 112 S CA -0.096 57.922 58.200 -0.303 0.000 1.050 112 S CB 1.187 64.220 63.200 -0.277 0.000 0.937 112 S HN 0.860 nan 8.310 nan 0.000 0.492 113 V N 6.496 126.040 119.914 -0.616 0.000 2.540 113 V HA 0.519 4.650 4.120 0.019 0.000 0.302 113 V C -0.185 175.455 176.094 -0.756 0.000 1.035 113 V CA -0.658 61.154 62.300 -0.812 0.000 0.873 113 V CB 1.682 32.678 31.823 -1.379 0.000 0.992 113 V HN 0.914 nan 8.190 nan 0.000 0.428 114 M N 5.618 124.955 119.600 -0.439 0.000 2.190 114 M HA 0.623 5.115 4.480 0.019 0.000 0.312 114 M C -2.182 174.091 176.300 -0.045 0.000 0.990 114 M CA -0.555 54.608 55.300 -0.227 0.000 0.927 114 M CB 1.522 34.036 32.600 -0.144 0.000 1.571 114 M HN 0.669 nan 8.290 nan 0.000 0.427 115 F N 6.808 126.680 119.950 -0.129 0.000 2.518 115 F HA 0.602 5.141 4.527 0.020 0.000 0.323 115 F C -1.494 174.303 175.800 -0.004 0.000 1.129 115 F CA -1.142 56.847 58.000 -0.019 0.000 0.920 115 F CB 1.229 40.315 39.000 0.144 0.000 1.160 115 F HN 0.488 nan 8.300 nan 0.000 0.440 116 I N 8.173 128.496 120.570 -0.411 0.000 2.833 116 I HA 0.241 4.422 4.170 0.019 0.000 0.286 116 I C -2.437 173.346 176.117 -0.557 0.000 1.287 116 I CA -1.681 59.369 61.300 -0.417 0.000 1.046 116 I CB 0.795 38.650 38.000 -0.241 0.000 1.612 116 I HN 0.317 nan 8.210 nan 0.000 0.585 117 P HA 0.171 nan 4.420 nan 0.000 0.271 117 P C -0.134 177.030 177.300 -0.226 0.000 1.226 117 P CA 0.002 62.795 63.100 -0.512 0.000 0.765 117 P CB 1.218 32.617 31.700 -0.500 0.000 0.835 118 A N 4.467 127.181 122.820 -0.177 0.000 2.363 118 A HA 0.370 4.701 4.320 0.019 0.000 0.270 118 A C 0.038 177.555 177.584 -0.111 0.000 1.121 118 A CA -0.162 51.856 52.037 -0.031 0.000 0.800 118 A CB 0.180 19.191 19.000 0.018 0.000 1.052 118 A HN 0.598 nan 8.150 nan 0.000 0.493 119 Q N 0.776 120.433 119.800 -0.239 0.000 2.315 119 Q HA 0.380 4.732 4.340 0.019 0.000 0.273 119 Q C -0.814 174.928 176.000 -0.430 0.000 1.053 119 Q CA -0.633 54.969 55.803 -0.335 0.000 0.817 119 Q CB 2.861 31.374 28.738 -0.375 0.000 1.326 119 Q HN 0.788 nan 8.270 nan 0.000 0.423 120 R N 2.421 122.791 120.500 -0.215 0.000 2.229 120 R HA 0.454 4.806 4.340 0.019 0.000 0.328 120 R C -1.469 174.797 176.300 -0.057 0.000 1.009 120 R CA -0.511 55.508 56.100 -0.136 0.000 0.864 120 R CB 0.560 30.822 30.300 -0.063 0.000 1.085 120 R HN 0.495 nan 8.270 nan 0.000 0.453 121 L N 3.136 124.373 121.223 0.024 0.000 2.333 121 L HA 0.396 4.748 4.340 0.019 0.000 0.280 121 L C -1.045 175.947 176.870 0.203 0.000 1.004 121 L CA 0.036 54.969 54.840 0.154 0.000 0.820 121 L CB 2.241 44.494 42.059 0.323 0.000 1.247 121 L HN 0.496 nan 8.230 nan 0.000 0.416 122 S N 5.607 121.402 115.700 0.158 0.000 2.438 122 S HA 0.680 5.162 4.470 0.019 0.000 0.293 122 S C -0.687 174.041 174.600 0.213 0.000 1.141 122 S CA -0.331 57.957 58.200 0.146 0.000 1.080 122 S CB 0.133 63.369 63.200 0.060 0.000 0.978 122 S HN 0.498 nan 8.310 nan 0.000 0.479 123 F N 0.679 120.633 119.950 0.007 0.000 2.650 123 F HA 0.691 5.230 4.527 0.020 0.000 0.320 123 F C -0.771 175.028 175.800 -0.000 0.000 1.091 123 F CA -1.640 56.358 58.000 -0.004 0.000 0.962 123 F CB 1.040 40.028 39.000 -0.021 0.000 1.363 123 F HN 0.253 nan 8.300 nan 0.000 0.482 124 M N 3.271 122.847 119.600 -0.041 0.000 2.292 124 M HA 0.333 4.825 4.480 0.019 0.000 0.342 124 M C -0.960 175.188 176.300 -0.253 0.000 1.538 124 M CA -0.020 55.206 55.300 -0.123 0.000 1.163 124 M CB 0.405 33.021 32.600 0.027 0.000 1.823 124 M HN 0.702 nan 8.290 nan 0.000 0.462 125 c N 4.040 122.431 118.600 -0.349 0.000 2.817 125 c HA 0.277 4.859 4.570 0.019 0.000 0.385 125 c C -0.958 173.040 174.090 -0.152 0.000 1.050 125 c CA -1.008 55.151 56.329 -0.285 0.000 1.245 125 c CB 1.079 43.228 42.510 -0.602 0.000 1.706 125 c HN 0.847 nan 8.230 nan 0.000 0.488 126 D N 7.057 127.413 120.400 -0.074 0.000 2.338 126 D HA 0.284 4.936 4.640 0.019 0.000 0.255 126 D C -1.357 174.911 176.300 -0.053 0.000 1.237 126 D CA -1.481 52.487 54.000 -0.054 0.000 0.883 126 D CB 1.412 42.190 40.800 -0.036 0.000 1.087 126 D HN 0.557 nan 8.370 nan 0.000 0.485 127 P HA 0.074 nan 4.420 nan 0.000 0.256 127 P C -0.212 177.048 177.300 -0.066 0.000 1.384 127 P CA -0.279 62.786 63.100 -0.058 0.000 0.879 127 P CB -0.056 31.636 31.700 -0.013 0.000 1.403 128 T N 0.883 115.404 114.554 -0.056 0.000 2.784 128 T HA 0.364 4.726 4.350 0.019 0.000 0.291 128 T C 1.417 176.078 174.700 -0.065 0.000 0.942 128 T CA 1.376 63.449 62.100 -0.045 0.000 1.161 128 T CB -0.063 68.784 68.868 -0.034 0.000 0.885 128 T HN 0.365 nan 8.240 nan 0.000 0.534 129 G N 2.441 111.207 108.800 -0.056 0.000 2.179 129 G HA2 -0.256 3.715 3.960 0.019 0.000 0.220 129 G HA3 -0.256 3.715 3.960 0.019 0.000 0.220 129 G C 1.023 175.869 174.900 -0.090 0.000 0.990 129 G CA 0.098 45.157 45.100 -0.068 0.000 0.646 129 G HN 0.650 nan 8.290 nan 0.000 0.517 130 V N 1.986 121.844 119.914 -0.094 0.000 2.626 130 V HA 0.003 4.134 4.120 0.019 0.000 0.252 130 V C 2.149 178.252 176.094 0.015 0.000 1.067 130 V CA 2.651 64.891 62.300 -0.098 0.000 1.081 130 V CB -0.143 31.652 31.823 -0.046 0.000 0.686 130 V HN 0.637 nan 8.190 nan 0.000 0.468 131 D N 0.176 120.593 120.400 0.028 0.000 2.323 131 D HA 0.019 4.670 4.640 0.019 0.000 0.239 131 D C 0.670 176.976 176.300 0.008 0.000 1.129 131 D CA 0.657 54.678 54.000 0.034 0.000 0.865 131 D CB -0.103 40.719 40.800 0.036 0.000 0.913 131 D HN 0.595 nan 8.370 nan 0.000 0.517 132 S N -1.378 114.316 115.700 -0.009 0.000 2.638 132 S HA 0.240 4.722 4.470 0.019 0.000 0.302 132 S C 0.918 175.507 174.600 -0.018 0.000 1.096 132 S CA -0.838 57.353 58.200 -0.015 0.000 0.953 132 S CB 2.805 65.990 63.200 -0.025 0.000 1.107 132 S HN 0.002 nan 8.310 nan 0.000 0.503 133 E N 0.855 121.046 120.200 -0.015 0.000 2.118 133 E HA -0.217 4.145 4.350 0.019 0.000 0.195 133 E C 1.620 178.208 176.600 -0.021 0.000 0.992 133 E CA 1.718 58.110 56.400 -0.013 0.000 0.804 133 E CB -0.096 29.597 29.700 -0.011 0.000 0.741 133 E HN 0.814 nan 8.360 nan 0.000 0.458 134 E N 0.158 120.340 120.200 -0.030 0.000 2.152 134 E HA -0.033 4.329 4.350 0.019 0.000 0.192 134 E C 1.408 177.970 176.600 -0.064 0.000 0.983 134 E CA 0.875 57.252 56.400 -0.039 0.000 0.818 134 E CB -0.454 29.223 29.700 -0.038 0.000 0.758 134 E HN 0.289 nan 8.360 nan 0.000 0.467 135 G N 0.913 109.664 108.800 -0.081 0.000 2.539 135 G HA2 -0.283 3.689 3.960 0.019 0.000 0.256 135 G HA3 -0.283 3.689 3.960 0.019 0.000 0.256 135 G C -0.489 174.281 174.900 -0.216 0.000 1.233 135 G CA 0.233 45.243 45.100 -0.150 0.000 0.936 135 G HN 0.601 nan 8.290 nan 0.000 0.571 136 V N -0.359 119.323 119.914 -0.387 0.000 2.971 136 V HA 0.750 4.882 4.120 0.019 0.000 0.309 136 V C -0.068 175.808 176.094 -0.363 0.000 1.130 136 V CA 0.345 62.413 62.300 -0.387 0.000 0.964 136 V CB 2.271 33.818 31.823 -0.460 0.000 1.029 136 V HN 1.393 nan 8.190 nan 0.000 0.427 137 T N 4.580 119.045 114.554 -0.147 0.000 2.824 137 T HA 0.610 4.972 4.350 0.019 0.000 0.280 137 T C -0.746 173.998 174.700 0.075 0.000 0.995 137 T CA -0.203 61.891 62.100 -0.009 0.000 1.009 137 T CB 0.974 69.845 68.868 0.006 0.000 0.955 137 T HN 0.797 nan 8.240 nan 0.000 0.452 138 c N 2.417 121.145 118.600 0.213 0.000 2.802 138 c HA 0.958 5.540 4.570 0.019 0.000 0.307 138 c C -0.158 174.084 174.090 0.252 0.000 1.222 138 c CA -0.561 55.941 56.329 0.288 0.000 1.580 138 c CB 1.213 44.000 42.510 0.463 0.000 2.119 138 c HN 1.056 nan 8.230 nan 0.000 0.479 139 A N 1.329 124.298 122.820 0.248 0.000 2.475 139 A HA 0.886 5.218 4.320 0.019 0.000 0.301 139 A C -1.484 176.119 177.584 0.032 0.000 1.059 139 A CA -0.471 51.620 52.037 0.089 0.000 0.710 139 A CB 1.638 20.672 19.000 0.058 0.000 1.288 139 A HN 1.258 nan 8.150 nan 0.000 0.408 140 V N 1.900 121.697 119.914 -0.195 0.000 2.733 140 V HA 0.545 4.676 4.120 0.019 0.000 0.306 140 V C -0.949 174.962 176.094 -0.305 0.000 1.084 140 V CA -0.697 61.411 62.300 -0.320 0.000 0.905 140 V CB 1.971 33.355 31.823 -0.731 0.000 1.010 140 V HN 0.928 nan 8.190 nan 0.000 0.424 141 K N 5.216 125.454 120.400 -0.270 0.000 2.143 141 K HA 0.612 4.944 4.320 0.019 0.000 0.272 141 K C -1.511 174.708 176.600 -0.635 0.000 1.001 141 K CA -0.159 56.008 56.287 -0.199 0.000 0.915 141 K CB 1.505 34.057 32.500 0.088 0.000 1.047 141 K HN 0.556 nan 8.250 nan 0.000 0.458 142 F N 0.337 120.072 119.950 -0.359 0.000 2.520 142 F HA 0.596 5.135 4.527 0.019 0.000 0.322 142 F C 0.683 176.263 175.800 -0.367 0.000 1.103 142 F CA -0.369 57.391 58.000 -0.400 0.000 0.926 142 F CB 2.449 41.408 39.000 -0.068 0.000 1.154 142 F HN 0.626 nan 8.300 nan 0.000 0.453 143 G N 0.377 109.020 108.800 -0.261 0.000 2.550 143 G HA2 0.381 4.352 3.960 0.019 0.000 0.293 143 G HA3 0.381 4.352 3.960 0.019 0.000 0.293 143 G C -1.387 173.699 174.900 0.311 0.000 1.402 143 G CA -0.903 44.290 45.100 0.154 0.000 0.784 143 G HN 0.589 nan 8.290 nan 0.000 0.482 144 S N -0.806 115.106 115.700 0.354 0.000 2.554 144 S HA -0.000 4.481 4.470 0.019 0.000 0.290 144 S C 0.923 175.817 174.600 0.490 0.000 1.309 144 S CA 0.191 58.634 58.200 0.406 0.000 1.047 144 S CB 0.174 63.619 63.200 0.408 0.000 0.828 144 S HN 0.546 nan 8.310 nan 0.000 0.509 145 W N 3.949 125.387 121.300 0.229 0.000 2.640 145 W HA 0.086 4.757 4.660 0.018 0.000 0.268 145 W C 1.261 177.818 176.519 0.062 0.000 1.263 145 W CA 1.060 58.500 57.345 0.158 0.000 1.344 145 W CB 0.193 29.717 29.460 0.107 0.000 1.093 145 W HN 0.713 nan 8.180 nan 0.000 0.603 146 V N -3.432 116.528 119.914 0.076 0.000 3.485 146 V HA 0.290 4.422 4.120 0.019 0.000 0.280 146 V C -0.695 175.314 176.094 -0.141 0.000 1.495 146 V CA -0.140 62.080 62.300 -0.132 0.000 1.018 146 V CB -0.674 31.013 31.823 -0.226 0.000 0.818 146 V HN -0.082 nan 8.190 nan 0.000 0.436 147 Y N 2.637 123.030 120.300 0.155 0.000 2.341 147 Y HA 0.740 5.303 4.550 0.021 0.000 0.337 147 Y C 1.113 177.087 175.900 0.122 0.000 1.014 147 Y CA -0.136 58.046 58.100 0.137 0.000 1.111 147 Y CB 1.730 40.278 38.460 0.147 0.000 1.194 147 Y HN 0.327 nan 8.280 nan 0.000 0.462 148 S N 0.894 116.724 115.700 0.217 0.000 2.640 148 S HA 0.272 4.753 4.470 0.019 0.000 0.262 148 S C 1.527 176.063 174.600 -0.107 0.000 1.232 148 S CA -0.147 57.998 58.200 -0.092 0.000 0.988 148 S CB 0.711 63.699 63.200 -0.353 0.000 1.034 148 S HN 0.904 nan 8.310 nan 0.000 0.569 149 G N -0.563 108.017 108.800 -0.366 0.000 2.484 149 G HA2 0.002 3.974 3.960 0.019 0.000 0.218 149 G HA3 0.002 3.974 3.960 0.019 0.000 0.218 149 G C 0.685 175.511 174.900 -0.124 0.000 1.130 149 G CA 0.101 45.046 45.100 -0.259 0.000 0.784 149 G HN 0.588 nan 8.290 nan 0.000 0.543 150 F N 0.663 120.545 119.950 -0.112 0.000 2.748 150 F HA 0.237 4.776 4.527 0.020 0.000 0.299 150 F C 2.231 178.012 175.800 -0.033 0.000 1.154 150 F CA 0.181 58.144 58.000 -0.061 0.000 1.446 150 F CB 0.214 39.178 39.000 -0.059 0.000 1.112 150 F HN 0.266 nan 8.300 nan 0.000 0.584 151 E N -0.918 119.369 120.200 0.144 0.000 2.378 151 E HA 0.291 4.652 4.350 0.019 0.000 0.200 151 E C 0.162 176.737 176.600 -0.042 0.000 0.882 151 E CA 0.227 56.660 56.400 0.055 0.000 1.061 151 E CB 0.841 30.634 29.700 0.156 0.000 1.049 151 E HN 0.028 nan 8.360 nan 0.000 0.494 152 I N 2.090 122.667 120.570 0.011 0.000 2.410 152 I HA 0.223 4.404 4.170 0.019 0.000 0.286 152 I C -1.097 175.050 176.117 0.050 0.000 1.009 152 I CA -0.798 60.514 61.300 0.019 0.000 1.111 152 I CB 1.587 39.624 38.000 0.062 0.000 1.262 152 I HN 0.011 nan 8.210 nan 0.000 0.443 153 D N 7.200 127.627 120.400 0.046 0.000 2.210 153 D HA 0.484 5.135 4.640 0.019 0.000 0.249 153 D C -0.904 175.432 176.300 0.060 0.000 1.078 153 D CA 0.009 54.034 54.000 0.041 0.000 0.875 153 D CB 1.216 42.041 40.800 0.042 0.000 1.175 153 D HN 0.311 nan 8.370 nan 0.000 0.440 154 L N 3.552 124.810 121.223 0.058 0.000 2.334 154 L HA 0.534 4.886 4.340 0.019 0.000 0.276 154 L C 0.130 177.033 176.870 0.056 0.000 1.014 154 L CA -0.799 54.083 54.840 0.070 0.000 0.815 154 L CB 1.495 43.606 42.059 0.087 0.000 1.268 154 L HN 0.513 nan 8.230 nan 0.000 0.428 155 K N 0.506 120.938 120.400 0.054 0.000 2.522 155 K HA 0.748 5.080 4.320 0.019 0.000 0.275 155 K C -1.081 175.539 176.600 0.034 0.000 1.006 155 K CA -0.774 55.539 56.287 0.042 0.000 0.890 155 K CB 2.219 34.741 32.500 0.038 0.000 1.475 155 K HN 0.508 nan 8.250 nan 0.000 0.441 156 T N -2.068 112.503 114.554 0.029 0.000 2.924 156 T HA 0.346 4.708 4.350 0.019 0.000 0.291 156 T C -0.263 174.446 174.700 0.014 0.000 1.045 156 T CA -0.735 61.376 62.100 0.019 0.000 1.015 156 T CB 1.482 70.368 68.868 0.030 0.000 1.103 156 T HN 0.535 nan 8.240 nan 0.000 0.496 157 D N 0.286 120.690 120.400 0.007 0.000 2.354 157 D HA 0.173 4.824 4.640 0.019 0.000 0.209 157 D C 0.553 176.858 176.300 0.009 0.000 1.015 157 D CA 0.666 54.669 54.000 0.006 0.000 0.867 157 D CB 0.717 41.517 40.800 -0.000 0.000 0.933 157 D HN 0.671 nan 8.370 nan 0.000 0.520 158 T N -0.613 113.949 114.554 0.012 0.000 2.885 158 T HA 0.130 4.492 4.350 0.019 0.000 0.322 158 T C -0.975 173.737 174.700 0.020 0.000 1.387 158 T CA -0.605 61.503 62.100 0.014 0.000 1.041 158 T CB 1.713 70.588 68.868 0.012 0.000 1.287 158 T HN -0.391 nan 8.240 nan 0.000 0.491 159 D N 1.460 121.871 120.400 0.018 0.000 2.349 159 D HA 0.114 4.766 4.640 0.019 0.000 0.215 159 D C 0.281 176.591 176.300 0.016 0.000 1.016 159 D CA 0.472 54.484 54.000 0.020 0.000 0.870 159 D CB 0.417 41.226 40.800 0.016 0.000 0.917 159 D HN 0.362 nan 8.370 nan 0.000 0.524 160 Q N 0.994 120.803 119.800 0.015 0.000 2.322 160 Q HA 0.214 4.565 4.340 0.019 0.000 0.256 160 Q C -0.040 175.972 176.000 0.020 0.000 0.960 160 Q CA -0.414 55.397 55.803 0.012 0.000 0.934 160 Q CB 1.921 30.665 28.738 0.010 0.000 1.200 160 Q HN -0.058 nan 8.270 nan 0.000 0.435 161 V N 2.779 122.703 119.914 0.017 0.000 2.694 161 V HA -0.121 4.010 4.120 0.019 0.000 0.306 161 V C 0.579 176.691 176.094 0.030 0.000 1.054 161 V CA 0.124 62.443 62.300 0.030 0.000 1.161 161 V CB 0.505 32.328 31.823 -0.000 0.000 0.916 161 V HN 0.637 nan 8.190 nan 0.000 0.490 162 D N 4.447 124.874 120.400 0.045 0.000 2.339 162 D HA 0.183 4.835 4.640 0.019 0.000 0.256 162 D C 0.406 176.738 176.300 0.052 0.000 1.214 162 D CA 0.146 54.172 54.000 0.043 0.000 0.877 162 D CB 0.750 41.578 40.800 0.046 0.000 1.111 162 D HN 0.449 nan 8.370 nan 0.000 0.478 163 L N 2.918 124.172 121.223 0.051 0.000 2.857 163 L HA 0.064 4.416 4.340 0.019 0.000 0.249 163 L C 2.056 178.987 176.870 0.103 0.000 1.172 163 L CA -0.095 54.794 54.840 0.081 0.000 0.980 163 L CB 0.033 42.108 42.059 0.026 0.000 1.299 163 L HN 0.366 nan 8.230 nan 0.000 0.535 164 S N -1.506 114.238 115.700 0.073 0.000 2.419 164 S HA -0.112 4.370 4.470 0.019 0.000 0.233 164 S C 1.612 176.259 174.600 0.079 0.000 1.016 164 S CA 1.213 59.455 58.200 0.069 0.000 0.974 164 S CB -0.170 63.062 63.200 0.053 0.000 0.786 164 S HN 0.344 nan 8.310 nan 0.000 0.492 165 S N -0.001 115.742 115.700 0.072 0.000 2.572 165 S HA 0.296 4.777 4.470 0.019 0.000 0.228 165 S C -0.098 174.530 174.600 0.046 0.000 0.963 165 S CA -0.706 57.521 58.200 0.046 0.000 0.939 165 S CB -0.387 62.812 63.200 -0.002 0.000 0.804 165 S HN 0.596 nan 8.310 nan 0.000 0.480 166 Y N 3.111 123.417 120.300 0.010 0.000 2.721 166 Y HA 0.025 4.587 4.550 0.019 0.000 0.329 166 Y C 0.226 176.188 175.900 0.103 0.000 1.211 166 Y CA -0.777 57.347 58.100 0.040 0.000 1.512 166 Y CB 0.004 38.483 38.460 0.030 0.000 1.249 166 Y HN 0.286 nan 8.280 nan 0.000 0.549 167 Y N 6.257 126.142 120.300 -0.691 0.000 2.650 167 Y HA 0.208 4.770 4.550 0.019 0.000 0.331 167 Y C 0.851 176.633 175.900 -0.197 0.000 1.165 167 Y CA -0.508 57.354 58.100 -0.397 0.000 1.473 167 Y CB 0.601 38.809 38.460 -0.422 0.000 1.224 167 Y HN 0.763 nan 8.280 nan 0.000 0.533 168 A N 3.533 126.196 122.820 -0.262 0.000 2.119 168 A HA -0.017 4.315 4.320 0.019 0.000 0.216 168 A C 1.658 178.990 177.584 -0.420 0.000 1.152 168 A CA 1.327 53.241 52.037 -0.204 0.000 0.708 168 A CB -0.206 18.749 19.000 -0.075 0.000 0.805 168 A HN 0.630 nan 8.150 nan 0.000 0.460 169 S N -0.289 114.785 115.700 -1.042 0.000 2.602 169 S HA 0.198 4.679 4.470 0.019 0.000 0.240 169 S C 0.608 174.744 174.600 -0.774 0.000 0.992 169 S CA -0.014 57.706 58.200 -0.801 0.000 0.971 169 S CB -0.065 62.812 63.200 -0.538 0.000 0.855 169 S HN 0.502 nan 8.310 nan 0.000 0.481 170 S N 1.988 117.233 115.700 -0.757 0.000 2.554 170 S HA 0.013 4.495 4.470 0.019 0.000 0.290 170 S C 1.423 175.979 174.600 -0.072 0.000 1.309 170 S CA -0.060 58.069 58.200 -0.119 0.000 1.047 170 S CB 0.396 63.628 63.200 0.053 0.000 0.828 170 S HN 0.204 nan 8.310 nan 0.000 0.509 171 K N 2.331 122.684 120.400 -0.078 0.000 2.280 171 K HA -0.048 4.283 4.320 0.019 0.000 0.202 171 K C -0.293 175.996 176.600 -0.518 0.000 1.047 171 K CA 1.219 57.298 56.287 -0.347 0.000 0.942 171 K CB -0.259 31.916 32.500 -0.542 0.000 0.739 171 K HN 0.656 nan 8.250 nan 0.000 0.457 172 Y N 0.563 120.963 120.300 0.167 0.000 2.364 172 Y HA 0.274 4.836 4.550 0.019 0.000 0.340 172 Y C 0.171 176.210 175.900 0.230 0.000 0.975 172 Y CA -1.257 56.978 58.100 0.225 0.000 1.089 172 Y CB 1.445 40.069 38.460 0.274 0.000 1.192 172 Y HN -0.095 nan 8.280 nan 0.000 0.454 173 E N 3.481 123.853 120.200 0.286 0.000 2.227 173 E HA 0.353 4.714 4.350 0.019 0.000 0.282 173 E C -0.943 175.710 176.600 0.090 0.000 1.015 173 E CA -0.649 55.837 56.400 0.143 0.000 0.823 173 E CB 0.688 30.441 29.700 0.087 0.000 1.081 173 E HN 0.448 nan 8.360 nan 0.000 0.396 174 I N 6.361 126.844 120.570 -0.145 0.000 2.371 174 I HA 0.029 4.211 4.170 0.019 0.000 0.290 174 I C 0.953 177.030 176.117 -0.067 0.000 1.028 174 I CA 0.201 61.404 61.300 -0.162 0.000 1.345 174 I CB 0.885 38.623 38.000 -0.436 0.000 1.407 174 I HN 0.807 nan 8.210 nan 0.000 0.501 175 L N 4.237 125.459 121.223 -0.000 0.000 2.362 175 L HA 0.115 4.466 4.340 0.019 0.000 0.204 175 L C 0.687 177.550 176.870 -0.012 0.000 1.060 175 L CA 0.496 55.333 54.840 -0.004 0.000 0.827 175 L CB 0.036 42.098 42.059 0.006 0.000 1.027 175 L HN 0.777 nan 8.230 nan 0.000 0.474 176 S N -0.850 114.848 115.700 -0.004 0.000 2.550 176 S HA 0.802 5.283 4.470 0.019 0.000 0.270 176 S C -1.016 173.577 174.600 -0.012 0.000 1.145 176 S CA -0.455 57.738 58.200 -0.012 0.000 0.852 176 S CB 2.593 65.790 63.200 -0.005 0.000 1.119 176 S HN 0.083 nan 8.310 nan 0.000 0.465 177 A N 1.626 124.430 122.820 -0.026 0.000 2.442 177 A HA 0.826 5.158 4.320 0.019 0.000 0.284 177 A C -0.210 177.356 177.584 -0.030 0.000 1.058 177 A CA -0.353 51.663 52.037 -0.036 0.000 0.738 177 A CB 0.991 19.956 19.000 -0.059 0.000 1.242 177 A HN 1.672 nan 8.150 nan 0.000 0.421 178 T N -0.225 114.309 114.554 -0.033 0.000 2.916 178 T HA 0.763 5.125 4.350 0.019 0.000 0.292 178 T C -0.778 173.901 174.700 -0.035 0.000 1.055 178 T CA -0.660 61.428 62.100 -0.021 0.000 1.009 178 T CB 1.703 70.566 68.868 -0.008 0.000 1.118 178 T HN 0.993 nan 8.240 nan 0.000 0.497 179 Q N 0.538 120.336 119.800 -0.004 0.000 2.444 179 Q HA 0.543 4.894 4.340 0.019 0.000 0.251 179 Q C -1.593 174.429 176.000 0.036 0.000 0.939 179 Q CA -0.850 54.963 55.803 0.017 0.000 0.740 179 Q CB 1.313 30.101 28.738 0.083 0.000 1.308 179 Q HN 0.631 nan 8.270 nan 0.000 0.461 180 T N 1.848 116.422 114.554 0.033 0.000 2.840 180 T HA 0.378 4.739 4.350 0.019 0.000 0.287 180 T C -0.519 174.209 174.700 0.047 0.000 0.991 180 T CA -0.730 61.391 62.100 0.035 0.000 0.964 180 T CB 1.563 70.446 68.868 0.025 0.000 0.954 180 T HN 0.577 nan 8.240 nan 0.000 0.438 181 R N 2.805 123.333 120.500 0.046 0.000 2.522 181 R HA 0.132 4.484 4.340 0.019 0.000 0.284 181 R C -0.454 175.871 176.300 0.042 0.000 1.032 181 R CA 0.341 56.471 56.100 0.049 0.000 1.049 181 R CB 0.333 30.658 30.300 0.041 0.000 0.956 181 R HN 0.630 nan 8.270 nan 0.000 0.422 182 Q N 2.763 122.592 119.800 0.047 0.000 2.375 182 Q HA 0.420 4.771 4.340 0.019 0.000 0.271 182 Q C -1.319 174.694 176.000 0.021 0.000 1.074 182 Q CA -1.101 54.724 55.803 0.037 0.000 0.808 182 Q CB 3.004 31.769 28.738 0.045 0.000 1.327 182 Q HN 0.335 nan 8.270 nan 0.000 0.441 183 V N 2.339 122.255 119.914 0.003 0.000 2.357 183 V HA 0.295 4.426 4.120 0.019 0.000 0.284 183 V C -0.632 175.421 176.094 -0.069 0.000 1.018 183 V CA -0.730 61.540 62.300 -0.051 0.000 0.841 183 V CB 1.439 33.244 31.823 -0.030 0.000 0.991 183 V HN 0.689 nan 8.190 nan 0.000 0.437 184 Q N 3.188 122.887 119.800 -0.167 0.000 2.266 184 Q HA 0.566 4.918 4.340 0.019 0.000 0.261 184 Q C -0.762 174.962 176.000 -0.461 0.000 0.985 184 Q CA -0.328 55.331 55.803 -0.240 0.000 0.873 184 Q CB 1.525 30.088 28.738 -0.290 0.000 1.306 184 Q HN 0.728 nan 8.270 nan 0.000 0.447 185 H N 1.910 120.797 119.070 -0.306 0.000 2.609 185 H HA 0.286 4.853 4.556 0.019 0.000 0.344 185 H C -0.972 174.172 175.328 -0.306 0.000 1.040 185 H CA -0.485 55.420 56.048 -0.238 0.000 1.216 185 H CB 0.997 30.695 29.762 -0.106 0.000 1.529 185 H HN 0.583 nan 8.280 nan 0.000 0.519 186 Y N 0.408 120.805 120.300 0.162 0.000 2.335 186 Y HA 0.015 4.576 4.550 0.019 0.000 0.323 186 Y C 1.773 177.724 175.900 0.085 0.000 1.224 186 Y CA -0.392 57.749 58.100 0.068 0.000 1.241 186 Y CB 1.306 39.756 38.460 -0.018 0.000 1.235 186 Y HN 0.546 nan 8.280 nan 0.000 0.492 187 S N 0.330 116.164 115.700 0.224 0.000 2.402 187 S HA -0.162 4.320 4.470 0.019 0.000 0.229 187 S C 1.988 176.657 174.600 0.114 0.000 1.021 187 S CA 1.362 59.640 58.200 0.130 0.000 0.974 187 S CB -0.539 62.715 63.200 0.089 0.000 0.800 187 S HN 0.939 nan 8.310 nan 0.000 0.484 188 C N 0.370 119.743 119.300 0.122 0.000 2.411 188 C HA 0.186 4.658 4.460 0.019 0.000 0.279 188 C C 1.134 176.196 174.990 0.120 0.000 1.288 188 C CA -1.159 57.917 59.018 0.096 0.000 1.764 188 C CB -2.015 25.769 27.740 0.073 0.000 1.974 188 C HN 0.545 nan 8.230 nan 0.000 0.498 189 C N 1.170 120.573 119.300 0.172 0.000 2.547 189 C HA 0.491 4.963 4.460 0.019 0.000 0.313 189 C C -0.850 174.261 174.990 0.201 0.000 1.191 189 C CA -0.690 58.447 59.018 0.198 0.000 1.474 189 C CB 1.700 29.607 27.740 0.278 0.000 2.081 189 C HN 0.324 nan 8.230 nan 0.000 0.476 190 P HA -0.087 nan 4.420 nan 0.000 0.216 190 P C 0.355 177.750 177.300 0.158 0.000 1.153 190 P CA 1.329 64.549 63.100 0.200 0.000 0.844 190 P CB -0.005 31.835 31.700 0.234 0.000 0.787 191 E N 2.369 122.592 120.200 0.039 0.000 2.392 191 E HA 0.113 4.474 4.350 0.019 0.000 0.264 191 E C -2.375 173.799 176.600 -0.711 0.000 1.024 191 E CA -1.934 54.157 56.400 -0.514 0.000 0.903 191 E CB -0.285 29.182 29.700 -0.388 0.000 0.963 191 E HN 0.203 nan 8.360 nan 0.000 0.432 192 P HA 0.240 nan 4.420 nan 0.000 0.278 192 P C -1.314 175.401 177.300 -0.976 0.000 1.258 192 P CA -0.519 61.980 63.100 -1.001 0.000 0.811 192 P CB 0.369 31.613 31.700 -0.760 0.000 1.063 193 Y N 0.113 120.138 120.300 -0.458 0.000 2.329 193 Y HA 0.471 5.033 4.550 0.020 0.000 0.328 193 Y C 0.111 175.910 175.900 -0.168 0.000 0.992 193 Y CA -0.434 57.517 58.100 -0.249 0.000 1.151 193 Y CB 1.458 39.777 38.460 -0.235 0.000 1.150 193 Y HN 0.108 nan 8.280 nan 0.000 0.450 194 I N 4.311 124.905 120.570 0.039 0.000 2.406 194 I HA 0.420 4.601 4.170 0.019 0.000 0.290 194 I C -0.906 175.295 176.117 0.139 0.000 0.999 194 I CA -0.460 60.869 61.300 0.048 0.000 1.124 194 I CB 1.559 39.567 38.000 0.013 0.000 1.289 194 I HN 0.621 nan 8.210 nan 0.000 0.441 195 D N 4.579 125.060 120.400 0.135 0.000 2.566 195 D HA 0.633 5.284 4.640 0.019 0.000 0.254 195 D C -1.244 175.132 176.300 0.126 0.000 1.090 195 D CA -0.704 53.398 54.000 0.169 0.000 1.034 195 D CB 1.925 42.885 40.800 0.266 0.000 1.434 195 D HN 0.110 nan 8.370 nan 0.000 0.509 196 V N 1.165 121.164 119.914 0.143 0.000 2.349 196 V HA 0.371 4.503 4.120 0.019 0.000 0.284 196 V C -0.624 175.554 176.094 0.140 0.000 1.014 196 V CA -0.862 61.522 62.300 0.140 0.000 0.826 196 V CB 0.818 32.742 31.823 0.168 0.000 1.009 196 V HN 0.567 nan 8.190 nan 0.000 0.431 197 N N 3.973 122.719 118.700 0.077 0.000 2.406 197 N HA 0.300 5.052 4.740 0.019 0.000 0.251 197 N C -0.752 174.749 175.510 -0.016 0.000 1.069 197 N CA -0.293 52.777 53.050 0.034 0.000 0.947 197 N CB 1.113 39.618 38.487 0.031 0.000 1.111 197 N HN 0.601 nan 8.380 nan 0.000 0.497 198 L N 5.204 126.381 121.223 -0.077 0.000 2.260 198 L HA 0.469 4.820 4.340 0.019 0.000 0.289 198 L C -1.189 175.588 176.870 -0.155 0.000 1.057 198 L CA -0.370 54.343 54.840 -0.213 0.000 0.811 198 L CB 0.754 42.529 42.059 -0.473 0.000 1.184 198 L HN 0.240 nan 8.230 nan 0.000 0.429 199 V N 6.006 125.863 119.914 -0.094 0.000 2.444 199 V HA 0.552 4.684 4.120 0.019 0.000 0.294 199 V C -0.528 175.563 176.094 -0.005 0.000 1.022 199 V CA -0.654 61.630 62.300 -0.026 0.000 0.850 199 V CB 1.787 33.609 31.823 -0.001 0.000 0.992 199 V HN 0.486 nan 8.190 nan 0.000 0.426 200 V N 4.489 124.440 119.914 0.061 0.000 2.483 200 V HA 0.469 4.601 4.120 0.019 0.000 0.297 200 V C -0.121 176.124 176.094 0.252 0.000 1.027 200 V CA -0.925 61.447 62.300 0.120 0.000 0.855 200 V CB 1.837 33.712 31.823 0.087 0.000 0.995 200 V HN 0.804 nan 8.190 nan 0.000 0.424 201 K N 5.103 125.604 120.400 0.169 0.000 2.211 201 K HA 0.708 5.040 4.320 0.019 0.000 0.275 201 K C -1.247 175.473 176.600 0.199 0.000 1.024 201 K CA -0.338 56.018 56.287 0.114 0.000 0.887 201 K CB 1.082 33.596 32.500 0.024 0.000 1.084 201 K HN 0.663 nan 8.250 nan 0.000 0.463 202 F N 1.303 121.249 119.950 -0.006 0.000 2.662 202 F HA 0.611 5.150 4.527 0.020 0.000 0.312 202 F C -1.132 174.701 175.800 0.055 0.000 1.113 202 F CA -1.275 56.733 58.000 0.014 0.000 0.951 202 F CB 1.089 40.100 39.000 0.018 0.000 1.344 202 F HN 0.481 nan 8.300 nan 0.000 0.462 203 R N 0.036 120.644 120.500 0.180 0.000 2.781 203 R HA 0.497 4.848 4.340 0.019 0.000 0.269 203 R C -1.637 174.860 176.300 0.327 0.000 1.025 203 R CA -1.039 55.140 56.100 0.132 0.000 0.914 203 R CB 1.706 32.029 30.300 0.037 0.000 1.236 203 R HN 0.768 nan 8.270 nan 0.000 0.465 204 E N 2.261 122.614 120.200 0.254 0.000 2.417 204 E HA 0.043 4.404 4.350 0.019 0.000 0.261 204 E C -0.369 176.249 176.600 0.029 0.000 1.000 204 E CA 0.581 57.044 56.400 0.105 0.000 0.919 204 E CB 0.454 30.175 29.700 0.036 0.000 0.955 204 E HN 0.641 nan 8.360 nan 0.000 0.455 205 R N 0.000 120.482 120.500 -0.031 0.000 2.786 205 R HA 0.000 4.352 4.340 0.019 0.000 0.208 205 R CA 0.000 56.072 56.100 -0.046 0.000 0.921 205 R CB 0.000 30.278 30.300 -0.036 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535