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 2byr_1_G DATA FIRST_RESID 3 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK ADSSTNEVDL DATA SEQUENCE VYYEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGATcAV 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.974 176.000 -0.043 0.000 1.003 3 Q CA 0.000 55.786 55.803 -0.028 0.000 1.022 3 Q CB 0.000 28.726 28.738 -0.021 0.000 1.108 4 A N 1.544 124.345 122.820 -0.032 0.000 1.948 4 A HA -0.238 4.082 4.320 -0.000 0.000 0.220 4 A C 1.583 179.142 177.584 -0.040 0.000 1.177 4 A CA 1.891 53.908 52.037 -0.035 0.000 0.636 4 A CB -0.547 18.440 19.000 -0.023 0.000 0.815 4 A HN 0.360 nan 8.150 nan 0.000 0.449 5 N N -0.328 118.355 118.700 -0.030 0.000 2.058 5 N HA -0.148 4.592 4.740 -0.000 0.000 0.191 5 N C 1.680 177.133 175.510 -0.094 0.000 1.037 5 N CA 1.690 54.735 53.050 -0.009 0.000 0.848 5 N CB -0.542 37.956 38.487 0.018 0.000 1.021 5 N HN 0.431 nan 8.380 nan 0.000 0.422 6 L N 1.326 122.462 121.223 -0.146 0.000 2.083 6 L HA 0.002 4.341 4.340 -0.000 0.000 0.209 6 L C 2.197 178.872 176.870 -0.325 0.000 1.083 6 L CA 1.294 55.963 54.840 -0.286 0.000 0.752 6 L CB -0.551 41.385 42.059 -0.204 0.000 0.899 6 L HN 0.124 nan 8.230 nan 0.000 0.433 7 M N -1.137 118.346 119.600 -0.195 0.000 2.149 7 M HA -0.227 4.253 4.480 -0.000 0.000 0.261 7 M C 2.452 178.639 176.300 -0.188 0.000 1.064 7 M CA 1.876 57.078 55.300 -0.164 0.000 1.102 7 M CB -0.284 32.261 32.600 -0.092 0.000 1.369 7 M HN 0.200 nan 8.290 nan 0.000 0.408 8 R N 0.117 120.517 120.500 -0.166 0.000 2.140 8 R HA -0.055 4.285 4.340 -0.000 0.000 0.213 8 R C 2.044 178.181 176.300 -0.272 0.000 1.059 8 R CA 0.501 56.520 56.100 -0.136 0.000 1.000 8 R CB -0.065 30.224 30.300 -0.018 0.000 0.910 8 R HN 0.236 nan 8.270 nan 0.000 0.455 9 L N 1.577 122.499 121.223 -0.501 0.000 2.012 9 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 9 L C 1.562 177.865 176.870 -0.944 0.000 1.073 9 L CA 1.934 56.159 54.840 -1.025 0.000 0.748 9 L CB -0.283 40.952 42.059 -1.374 0.000 0.891 9 L HN 0.014 nan 8.230 nan 0.000 0.431 10 K N -1.002 118.861 120.400 -0.894 0.000 2.097 10 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 10 K C 2.335 178.596 176.600 -0.565 0.000 1.050 10 K CA 1.351 57.090 56.287 -0.913 0.000 0.938 10 K CB -0.348 31.783 32.500 -0.615 0.000 0.718 10 K HN 0.438 nan 8.250 nan 0.000 0.442 11 S N 1.467 116.967 115.700 -0.333 0.000 2.368 11 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 11 S C 1.382 175.884 174.600 -0.164 0.000 1.030 11 S CA 1.727 59.828 58.200 -0.165 0.000 0.999 11 S CB -0.230 62.905 63.200 -0.108 0.000 0.844 11 S HN 0.184 nan 8.310 nan 0.000 0.459 12 D N 1.002 121.267 120.400 -0.224 0.000 2.178 12 D HA 0.019 4.659 4.640 -0.000 0.000 0.202 12 D C 1.889 178.088 176.300 -0.169 0.000 0.974 12 D CA 0.793 54.705 54.000 -0.147 0.000 0.841 12 D CB -0.257 40.482 40.800 -0.100 0.000 0.953 12 D HN 0.393 nan 8.370 nan 0.000 0.478 13 L N -1.005 120.007 121.223 -0.352 0.000 2.049 13 L HA -0.004 4.336 4.340 -0.000 0.000 0.203 13 L C 2.158 178.958 176.870 -0.116 0.000 1.074 13 L CA 0.862 55.507 54.840 -0.326 0.000 0.749 13 L CB -0.292 41.385 42.059 -0.636 0.000 0.907 13 L HN 0.016 nan 8.230 nan 0.000 0.439 14 F N -0.495 119.449 119.950 -0.010 0.000 2.188 14 F HA -0.018 4.509 4.527 0.000 0.000 0.289 14 F C 2.166 177.979 175.800 0.023 0.000 1.082 14 F CA 0.746 58.762 58.000 0.027 0.000 1.282 14 F CB -0.242 38.772 39.000 0.024 0.000 1.060 14 F HN 0.024 nan 8.300 nan 0.000 0.493 15 N N -0.275 118.531 118.700 0.178 0.000 2.376 15 N HA -0.036 4.704 4.740 -0.000 0.000 0.177 15 N C 1.524 177.076 175.510 0.069 0.000 1.024 15 N CA 0.295 53.409 53.050 0.107 0.000 0.893 15 N CB 0.069 38.598 38.487 0.071 0.000 0.980 15 N HN 0.050 nan 8.380 nan 0.000 0.439 16 R N -0.064 120.464 120.500 0.048 0.000 2.225 16 R HA 0.268 4.608 4.340 -0.000 0.000 0.194 16 R C -0.168 176.162 176.300 0.050 0.000 0.957 16 R CA 0.221 56.343 56.100 0.037 0.000 1.042 16 R CB 0.578 30.887 30.300 0.016 0.000 1.004 16 R HN -0.066 nan 8.270 nan 0.000 0.509 17 S N 2.028 117.768 115.700 0.066 0.000 2.499 17 S HA 0.387 4.857 4.470 -0.000 0.000 0.279 17 S C -2.394 172.268 174.600 0.103 0.000 1.219 17 S CA -1.270 56.979 58.200 0.082 0.000 1.062 17 S CB 1.430 64.684 63.200 0.090 0.000 0.978 17 S HN -0.042 nan 8.310 nan 0.000 0.489 18 P HA 0.018 nan 4.420 nan 0.000 0.267 18 P C -0.372 177.003 177.300 0.124 0.000 1.201 18 P CA 0.080 63.235 63.100 0.092 0.000 0.775 18 P CB 0.202 31.945 31.700 0.071 0.000 0.854 19 M N 1.399 121.071 119.600 0.120 0.000 2.252 19 M HA 0.033 4.513 4.480 -0.000 0.000 0.348 19 M C 0.247 176.647 176.300 0.166 0.000 1.334 19 M CA 0.129 55.521 55.300 0.155 0.000 1.071 19 M CB -0.443 32.232 32.600 0.125 0.000 1.763 19 M HN 0.279 nan 8.290 nan 0.000 0.452 20 Y N 7.169 127.515 120.300 0.077 0.000 2.745 20 Y HA 0.078 4.628 4.550 -0.000 0.000 0.335 20 Y C -1.486 174.394 175.900 -0.035 0.000 1.212 20 Y CA -1.551 56.549 58.100 0.000 0.000 1.535 20 Y CB 0.311 38.763 38.460 -0.013 0.000 1.220 20 Y HN 0.500 nan 8.280 nan 0.000 0.531 21 P HA 0.248 nan 4.420 nan 0.000 0.257 21 P C 0.203 177.153 177.300 -0.582 0.000 1.281 21 P CA 0.956 63.842 63.100 -0.356 0.000 0.826 21 P CB -0.021 31.556 31.700 -0.205 0.000 1.237 22 G N 1.388 109.307 108.800 -1.469 0.000 2.712 22 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.683 22 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.683 22 G C -3.224 171.049 174.900 -1.046 0.000 1.320 22 G CA -0.820 43.438 45.100 -1.404 0.000 0.847 22 G HN 0.095 nan 8.290 nan 0.000 0.553 23 P HA 0.513 nan 4.420 nan 0.000 0.276 23 P C 0.216 177.416 177.300 -0.167 0.000 1.244 23 P CA 0.282 63.171 63.100 -0.352 0.000 0.801 23 P CB 1.366 32.851 31.700 -0.358 0.000 1.006 24 T N -2.560 111.949 114.554 -0.076 0.000 2.907 24 T HA 0.386 4.736 4.350 -0.000 0.000 0.290 24 T C 1.120 175.827 174.700 0.012 0.000 1.066 24 T CA -0.877 61.219 62.100 -0.005 0.000 1.012 24 T CB 1.532 70.389 68.868 -0.019 0.000 1.184 24 T HN 0.188 nan 8.240 nan 0.000 0.522 25 K N 0.133 120.548 120.400 0.024 0.000 2.074 25 K HA -0.120 4.200 4.320 -0.000 0.000 0.209 25 K C 1.085 177.662 176.600 -0.039 0.000 1.048 25 K CA 1.777 58.059 56.287 -0.008 0.000 0.926 25 K CB -0.151 32.303 32.500 -0.077 0.000 0.713 25 K HN 0.553 nan 8.250 nan 0.000 0.444 26 D N 0.261 120.639 120.400 -0.036 0.000 2.340 26 D HA -0.034 4.605 4.640 -0.000 0.000 0.220 26 D C -0.258 176.032 176.300 -0.017 0.000 1.039 26 D CA 0.765 54.744 54.000 -0.034 0.000 0.866 26 D CB 0.288 41.068 40.800 -0.033 0.000 0.913 26 D HN 0.087 nan 8.370 nan 0.000 0.523 27 D N 0.260 120.654 120.400 -0.010 0.000 2.714 27 D HA 0.184 4.824 4.640 -0.000 0.000 0.264 27 D C -2.690 173.609 176.300 -0.002 0.000 1.231 27 D CA -1.699 52.301 54.000 0.000 0.000 0.802 27 D CB 1.273 42.079 40.800 0.010 0.000 1.319 27 D HN -0.121 nan 8.370 nan 0.000 0.528 28 P HA 0.401 nan 4.420 nan 0.000 0.277 28 P C -1.009 176.293 177.300 0.003 0.000 1.271 28 P CA -0.834 62.268 63.100 0.004 0.000 0.795 28 P CB 1.045 32.768 31.700 0.038 0.000 1.101 29 L N -0.015 121.205 121.223 -0.005 0.000 2.408 29 L HA 0.481 4.821 4.340 -0.000 0.000 0.268 29 L C -0.790 176.115 176.870 0.058 0.000 0.986 29 L CA -0.072 54.782 54.840 0.024 0.000 0.820 29 L CB 1.754 43.799 42.059 -0.023 0.000 1.303 29 L HN 0.244 nan 8.230 nan 0.000 0.411 30 T N 3.777 118.388 114.554 0.094 0.000 2.756 30 T HA 0.578 4.928 4.350 -0.000 0.000 0.290 30 T C -0.466 174.330 174.700 0.160 0.000 0.985 30 T CA -0.355 61.807 62.100 0.103 0.000 0.955 30 T CB 1.115 70.031 68.868 0.081 0.000 0.930 30 T HN 0.302 nan 8.240 nan 0.000 0.451 31 V N 4.040 124.046 119.914 0.152 0.000 2.427 31 V HA 0.392 4.512 4.120 -0.000 0.000 0.286 31 V C 0.491 176.667 176.094 0.137 0.000 1.034 31 V CA -0.662 61.757 62.300 0.198 0.000 0.893 31 V CB 1.672 33.589 31.823 0.156 0.000 0.982 31 V HN 0.921 nan 8.190 nan 0.000 0.452 32 T N 6.640 121.276 114.554 0.137 0.000 2.743 32 T HA 0.545 4.895 4.350 -0.000 0.000 0.292 32 T C -0.484 174.228 174.700 0.020 0.000 0.972 32 T CA -0.331 61.809 62.100 0.066 0.000 0.967 32 T CB 0.751 69.647 68.868 0.046 0.000 0.926 32 T HN 0.168 nan 8.240 nan 0.000 0.459 33 L N 3.054 124.256 121.223 -0.035 0.000 2.322 33 L HA 0.834 5.174 4.340 -0.000 0.000 0.279 33 L C 0.610 177.351 176.870 -0.215 0.000 1.036 33 L CA -0.148 54.584 54.840 -0.181 0.000 0.807 33 L CB 1.522 43.458 42.059 -0.206 0.000 1.226 33 L HN 0.838 nan 8.230 nan 0.000 0.433 34 G N 1.973 110.541 108.800 -0.387 0.000 2.753 34 G HA2 0.586 4.546 3.960 -0.000 0.000 0.297 34 G HA3 0.586 4.546 3.960 -0.000 0.000 0.297 34 G C -1.774 172.846 174.900 -0.467 0.000 1.430 34 G CA -0.308 44.628 45.100 -0.274 0.000 1.040 34 G HN 0.162 nan 8.290 nan 0.000 0.530 35 F N 0.854 120.738 119.950 -0.110 0.000 2.443 35 F HA 0.585 5.112 4.527 -0.000 0.000 0.335 35 F C 0.586 176.354 175.800 -0.053 0.000 1.104 35 F CA -0.573 57.350 58.000 -0.127 0.000 1.013 35 F CB 2.906 41.745 39.000 -0.269 0.000 1.136 35 F HN 0.226 nan 8.300 nan 0.000 0.470 36 T N 4.791 119.435 114.554 0.150 0.000 2.842 36 T HA 0.349 4.699 4.350 -0.000 0.000 0.308 36 T C -0.870 173.841 174.700 0.018 0.000 1.041 36 T CA -0.416 61.728 62.100 0.074 0.000 0.964 36 T CB 0.743 69.663 68.868 0.086 0.000 0.972 36 T HN 0.299 nan 8.240 nan 0.000 0.460 37 L N 3.911 125.172 121.223 0.063 0.000 2.281 37 L HA 0.366 4.706 4.340 -0.000 0.000 0.285 37 L C 1.176 178.137 176.870 0.152 0.000 1.074 37 L CA 0.403 55.315 54.840 0.120 0.000 0.817 37 L CB 0.839 42.975 42.059 0.128 0.000 1.168 37 L HN 0.603 nan 8.230 nan 0.000 0.434 38 Q N 1.816 121.623 119.800 0.012 0.000 2.287 38 Q HA 0.147 4.487 4.340 -0.000 0.000 0.201 38 Q C -0.471 175.375 176.000 -0.256 0.000 0.946 38 Q CA 0.573 56.294 55.803 -0.137 0.000 0.868 38 Q CB 0.808 29.364 28.738 -0.304 0.000 0.967 38 Q HN 0.769 nan 8.270 nan 0.000 0.516 39 D N -1.167 119.153 120.400 -0.134 0.000 2.745 39 D HA 0.264 4.904 4.640 -0.000 0.000 0.221 39 D C -1.539 174.800 176.300 0.065 0.000 1.237 39 D CA -0.371 53.503 54.000 -0.209 0.000 0.781 39 D CB 1.304 42.009 40.800 -0.159 0.000 1.575 39 D HN -0.050 nan 8.370 nan 0.000 0.482 40 I N 3.869 124.537 120.570 0.162 0.000 2.291 40 I HA 0.175 4.345 4.170 -0.000 0.000 0.290 40 I C 1.225 177.435 176.117 0.154 0.000 1.050 40 I CA -0.578 60.776 61.300 0.091 0.000 1.245 40 I CB 1.531 39.484 38.000 -0.079 0.000 1.405 40 I HN 0.292 nan 8.210 nan 0.000 0.478 41 V N 5.115 125.084 119.914 0.092 0.000 2.535 41 V HA 0.017 4.137 4.120 -0.000 0.000 0.246 41 V C 0.710 176.897 176.094 0.154 0.000 1.045 41 V CA 1.129 63.496 62.300 0.112 0.000 1.058 41 V CB -0.394 31.461 31.823 0.053 0.000 0.689 41 V HN 0.747 nan 8.190 nan 0.000 0.461 42 K N -0.096 120.360 120.400 0.092 0.000 2.542 42 K HA 0.657 4.977 4.320 -0.000 0.000 0.259 42 K C -1.841 174.739 176.600 -0.034 0.000 0.932 42 K CA -0.263 56.081 56.287 0.094 0.000 0.820 42 K CB 2.267 34.799 32.500 0.053 0.000 1.345 42 K HN 0.042 nan 8.250 nan 0.000 0.432 43 A N 3.211 126.037 122.820 0.010 0.000 2.605 43 A HA 0.270 4.590 4.320 -0.000 0.000 0.293 43 A C -1.550 176.049 177.584 0.024 0.000 1.216 43 A CA -0.623 51.380 52.037 -0.057 0.000 0.742 43 A CB 0.931 19.850 19.000 -0.135 0.000 1.170 43 A HN 0.677 nan 8.150 nan 0.000 0.443 44 D N 2.372 122.764 120.400 -0.013 0.000 2.347 44 D HA 0.254 4.894 4.640 -0.000 0.000 0.235 44 D C 1.399 177.695 176.300 -0.006 0.000 1.149 44 D CA 0.606 54.607 54.000 0.001 0.000 0.850 44 D CB 1.320 42.112 40.800 -0.013 0.000 1.061 44 D HN 0.423 nan 8.370 nan 0.000 0.487 45 S N 1.756 117.463 115.700 0.012 0.000 2.489 45 S HA -0.129 4.341 4.470 -0.000 0.000 0.228 45 S C 1.722 176.322 174.600 -0.001 0.000 0.995 45 S CA 0.916 59.119 58.200 0.005 0.000 0.934 45 S CB -0.183 63.028 63.200 0.017 0.000 0.771 45 S HN 0.372 nan 8.310 nan 0.000 0.522 46 S N 1.753 117.453 115.700 0.001 0.000 2.414 46 S HA -0.055 4.415 4.470 -0.000 0.000 0.227 46 S C 1.875 176.470 174.600 -0.008 0.000 1.022 46 S CA 1.056 59.255 58.200 -0.002 0.000 0.958 46 S CB -1.003 62.198 63.200 0.002 0.000 0.797 46 S HN 0.782 nan 8.310 nan 0.000 0.493 47 T N -2.153 112.392 114.554 -0.015 0.000 2.990 47 T HA 0.258 4.608 4.350 -0.000 0.000 0.250 47 T C 0.174 174.853 174.700 -0.035 0.000 1.041 47 T CA -0.050 62.037 62.100 -0.022 0.000 1.010 47 T CB -0.444 68.410 68.868 -0.023 0.000 1.003 47 T HN 0.235 nan 8.240 nan 0.000 0.499 48 N N 2.072 120.746 118.700 -0.043 0.000 2.708 48 N HA -0.122 4.618 4.740 -0.000 0.000 0.255 48 N C -0.965 174.475 175.510 -0.116 0.000 1.046 48 N CA 0.723 53.732 53.050 -0.067 0.000 0.715 48 N CB -1.356 37.101 38.487 -0.050 0.000 0.895 48 N HN 0.751 nan 8.380 nan 0.000 0.545 49 E N -0.569 119.552 120.200 -0.131 0.000 2.222 49 E HA 0.649 4.999 4.350 -0.000 0.000 0.267 49 E C -0.653 175.798 176.600 -0.248 0.000 0.884 49 E CA -0.838 55.446 56.400 -0.194 0.000 0.764 49 E CB 2.363 31.998 29.700 -0.109 0.000 1.169 49 E HN -0.023 nan 8.360 nan 0.000 0.413 50 V N 2.788 122.439 119.914 -0.439 0.000 2.656 50 V HA 0.265 4.385 4.120 -0.000 0.000 0.307 50 V C -1.105 174.865 176.094 -0.206 0.000 1.051 50 V CA -0.903 61.164 62.300 -0.388 0.000 0.893 50 V CB 2.092 33.577 31.823 -0.563 0.000 0.999 50 V HN 0.633 nan 8.190 nan 0.000 0.426 51 D N 4.786 125.143 120.400 -0.072 0.000 2.280 51 D HA 0.608 5.248 4.640 -0.000 0.000 0.236 51 D C -0.560 175.791 176.300 0.084 0.000 1.082 51 D CA -0.002 54.024 54.000 0.042 0.000 0.834 51 D CB 1.739 42.554 40.800 0.026 0.000 1.100 51 D HN 0.274 nan 8.370 nan 0.000 0.486 52 L N 1.528 122.867 121.223 0.194 0.000 2.346 52 L HA 0.558 4.898 4.340 -0.000 0.000 0.276 52 L C -0.454 176.532 176.870 0.192 0.000 1.006 52 L CA -1.197 53.778 54.840 0.226 0.000 0.817 52 L CB 2.058 44.328 42.059 0.351 0.000 1.272 52 L HN -0.009 nan 8.230 nan 0.000 0.421 53 V N 3.109 123.094 119.914 0.117 0.000 2.435 53 V HA 0.547 4.667 4.120 -0.000 0.000 0.290 53 V C -0.911 175.214 176.094 0.051 0.000 1.030 53 V CA -0.499 61.796 62.300 -0.010 0.000 0.881 53 V CB 1.252 33.041 31.823 -0.057 0.000 0.983 53 V HN 0.689 nan 8.190 nan 0.000 0.445 54 Y N 2.496 122.773 120.300 -0.037 0.000 2.656 54 Y HA 0.695 5.245 4.550 0.000 0.000 0.334 54 Y C -1.598 174.315 175.900 0.021 0.000 1.179 54 Y CA -1.954 56.084 58.100 -0.103 0.000 1.050 54 Y CB 1.103 39.581 38.460 0.029 0.000 1.308 54 Y HN 0.505 nan 8.280 nan 0.000 0.456 55 Y N 1.005 121.414 120.300 0.182 0.000 2.320 55 Y HA 0.407 4.957 4.550 -0.000 0.000 0.334 55 Y C 0.091 176.052 175.900 0.101 0.000 1.055 55 Y CA -0.967 57.162 58.100 0.048 0.000 1.143 55 Y CB 1.721 40.171 38.460 -0.015 0.000 1.193 55 Y HN 0.637 nan 8.280 nan 0.000 0.477 56 E N 4.184 124.462 120.200 0.131 0.000 2.114 56 E HA 0.098 4.448 4.350 -0.000 0.000 0.266 56 E C -1.176 175.280 176.600 -0.239 0.000 0.896 56 E CA -0.649 55.646 56.400 -0.175 0.000 0.750 56 E CB 1.080 30.723 29.700 -0.095 0.000 1.121 56 E HN 0.669 nan 8.360 nan 0.000 0.413 57 Q N 3.854 123.489 119.800 -0.275 0.000 2.294 57 Q HA 0.147 4.487 4.340 -0.000 0.000 0.257 57 Q C -0.997 174.922 176.000 -0.134 0.000 0.955 57 Q CA -0.153 55.548 55.803 -0.169 0.000 0.936 57 Q CB 0.946 29.612 28.738 -0.120 0.000 1.188 57 Q HN 0.539 nan 8.270 nan 0.000 0.420 58 Q N 3.380 123.179 119.800 -0.002 0.000 2.330 58 Q HA 0.482 4.822 4.340 -0.000 0.000 0.269 58 Q C -1.017 175.121 176.000 0.231 0.000 1.022 58 Q CA -0.723 55.185 55.803 0.176 0.000 0.796 58 Q CB 2.420 31.384 28.738 0.377 0.000 1.271 58 Q HN 0.352 nan 8.270 nan 0.000 0.450 59 R N 2.998 123.639 120.500 0.234 0.000 2.575 59 R HA 0.532 4.872 4.340 -0.000 0.000 0.293 59 R C -2.050 174.433 176.300 0.306 0.000 0.983 59 R CA -0.335 55.825 56.100 0.101 0.000 0.887 59 R CB 1.423 31.718 30.300 -0.009 0.000 1.184 59 R HN 0.818 nan 8.270 nan 0.000 0.445 60 W N 2.555 123.878 121.300 0.038 0.000 2.988 60 W HA 0.581 5.241 4.660 -0.000 0.000 0.355 60 W C -1.743 174.779 176.519 0.005 0.000 1.233 60 W CA -0.981 56.389 57.345 0.042 0.000 1.176 60 W CB 1.000 30.527 29.460 0.112 0.000 1.477 60 W HN 0.463 nan 8.180 nan 0.000 0.582 61 K N 2.027 122.522 120.400 0.158 0.000 2.507 61 K HA 0.624 4.944 4.320 -0.000 0.000 0.251 61 K C -1.862 174.764 176.600 0.042 0.000 0.943 61 K CA -0.612 55.669 56.287 -0.009 0.000 0.794 61 K CB 1.458 33.936 32.500 -0.035 0.000 1.188 61 K HN 0.733 nan 8.250 nan 0.000 0.428 62 L N 4.102 125.306 121.223 -0.032 0.000 2.362 62 L HA 0.323 4.663 4.340 -0.000 0.000 0.275 62 L C 0.750 177.571 176.870 -0.082 0.000 0.998 62 L CA -1.011 53.769 54.840 -0.100 0.000 0.820 62 L CB 1.709 43.643 42.059 -0.209 0.000 1.270 62 L HN 0.707 nan 8.230 nan 0.000 0.415 63 N N 0.793 119.452 118.700 -0.068 0.000 2.149 63 N HA -0.169 4.571 4.740 -0.000 0.000 0.188 63 N C 1.839 177.347 175.510 -0.004 0.000 1.019 63 N CA 1.699 54.731 53.050 -0.030 0.000 0.857 63 N CB -0.020 38.462 38.487 -0.009 0.000 0.997 63 N HN 0.728 nan 8.380 nan 0.000 0.426 64 S N -0.089 115.598 115.700 -0.022 0.000 2.442 64 S HA -0.025 4.445 4.470 -0.000 0.000 0.236 64 S C 1.568 176.213 174.600 0.075 0.000 1.007 64 S CA 0.615 58.833 58.200 0.028 0.000 0.965 64 S CB -0.332 62.882 63.200 0.023 0.000 0.773 64 S HN 0.276 nan 8.310 nan 0.000 0.504 65 L N 0.445 121.712 121.223 0.073 0.000 2.700 65 L HA 0.394 4.734 4.340 -0.000 0.000 0.234 65 L C 0.471 177.491 176.870 0.250 0.000 1.156 65 L CA -0.207 54.743 54.840 0.184 0.000 0.946 65 L CB -0.241 41.916 42.059 0.162 0.000 1.216 65 L HN 0.267 nan 8.230 nan 0.000 0.493 66 M N 0.384 120.065 119.600 0.135 0.000 2.250 66 M HA 0.273 4.753 4.480 -0.000 0.000 0.344 66 M C -0.762 175.702 176.300 0.273 0.000 1.150 66 M CA 0.021 55.352 55.300 0.051 0.000 1.147 66 M CB 0.983 33.573 32.600 -0.016 0.000 1.498 66 M HN 0.142 nan 8.290 nan 0.000 0.461 67 W N 0.870 122.214 121.300 0.075 0.000 3.146 67 W HA 0.495 5.155 4.660 0.000 0.000 0.319 67 W C -1.972 174.650 176.519 0.172 0.000 1.258 67 W CA -1.038 56.381 57.345 0.124 0.000 1.189 67 W CB 0.431 29.933 29.460 0.071 0.000 1.412 67 W HN 0.425 nan 8.180 nan 0.000 0.567 68 D N 2.412 123.051 120.400 0.398 0.000 2.313 68 D HA 0.377 5.017 4.640 -0.000 0.000 0.239 68 D C -1.474 175.086 176.300 0.433 0.000 1.142 68 D CA -2.414 51.733 54.000 0.245 0.000 0.847 68 D CB 2.010 42.901 40.800 0.152 0.000 1.082 68 D HN 0.061 nan 8.370 nan 0.000 0.480 69 P HA -0.127 nan 4.420 nan 0.000 0.218 69 P C 0.828 178.249 177.300 0.202 0.000 1.148 69 P CA 0.787 64.086 63.100 0.333 0.000 0.822 69 P CB 0.269 32.013 31.700 0.073 0.000 0.784 70 N N 0.207 118.964 118.700 0.096 0.000 2.094 70 N HA -0.191 4.549 4.740 -0.000 0.000 0.191 70 N C 1.325 176.823 175.510 -0.019 0.000 1.023 70 N CA 1.396 54.462 53.050 0.028 0.000 0.857 70 N CB -0.740 37.750 38.487 0.004 0.000 1.013 70 N HN 0.493 nan 8.380 nan 0.000 0.426 71 E N -1.512 118.642 120.200 -0.077 0.000 2.419 71 E HA -0.013 4.337 4.350 -0.000 0.000 0.190 71 E C -0.623 175.641 176.600 -0.559 0.000 1.040 71 E CA -0.007 56.212 56.400 -0.301 0.000 0.900 71 E CB -0.018 29.449 29.700 -0.388 0.000 1.054 71 E HN 0.332 nan 8.360 nan 0.000 0.462 72 Y N -0.059 120.257 120.300 0.025 0.000 2.624 72 Y HA 0.347 4.897 4.550 -0.000 0.000 0.302 72 Y C 0.949 176.841 175.900 -0.013 0.000 0.939 72 Y CA -0.631 57.453 58.100 -0.027 0.000 1.116 72 Y CB 1.294 39.702 38.460 -0.085 0.000 1.173 72 Y HN 0.194 nan 8.280 nan 0.000 0.631 73 G N 1.177 110.025 108.800 0.081 0.000 2.233 73 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.270 73 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.270 73 G C 0.482 175.422 174.900 0.066 0.000 1.011 73 G CA 0.745 45.877 45.100 0.053 0.000 0.762 73 G HN 0.781 nan 8.290 nan 0.000 0.511 74 N N -1.779 116.975 118.700 0.090 0.000 2.735 74 N HA -0.180 4.560 4.740 -0.000 0.000 0.248 74 N C 0.346 175.919 175.510 0.105 0.000 1.083 74 N CA 0.828 53.927 53.050 0.081 0.000 0.703 74 N CB -0.789 37.717 38.487 0.033 0.000 1.005 74 N HN 0.714 nan 8.380 nan 0.000 0.550 75 I N 0.517 121.192 120.570 0.175 0.000 2.471 75 I HA 0.020 4.190 4.170 -0.000 0.000 0.286 75 I C 1.866 178.202 176.117 0.364 0.000 1.079 75 I CA 0.255 61.681 61.300 0.211 0.000 1.398 75 I CB 0.938 39.023 38.000 0.142 0.000 1.403 75 I HN 0.254 nan 8.210 nan 0.000 0.530 76 T N -0.028 114.688 114.554 0.270 0.000 3.015 76 T HA 0.210 4.560 4.350 -0.000 0.000 0.250 76 T C 0.429 175.407 174.700 0.465 0.000 1.057 76 T CA -0.014 62.236 62.100 0.250 0.000 1.066 76 T CB 0.285 69.182 68.868 0.049 0.000 0.959 76 T HN 0.393 nan 8.240 nan 0.000 0.488 77 D N 0.578 121.233 120.400 0.425 0.000 2.547 77 D HA 0.650 5.290 4.640 -0.000 0.000 0.231 77 D C -1.310 175.246 176.300 0.427 0.000 1.099 77 D CA -0.600 53.612 54.000 0.354 0.000 0.901 77 D CB 2.602 43.511 40.800 0.181 0.000 1.478 77 D HN 0.406 nan 8.370 nan 0.000 0.471 78 F N -1.348 118.690 119.950 0.146 0.000 2.665 78 F HA 0.633 5.160 4.527 -0.000 0.000 0.308 78 F C -1.049 174.784 175.800 0.056 0.000 1.112 78 F CA -1.162 56.868 58.000 0.050 0.000 0.972 78 F CB 0.986 39.956 39.000 -0.050 0.000 1.295 78 F HN -0.084 nan 8.300 nan 0.000 0.440 79 R N 1.595 122.182 120.500 0.146 0.000 2.357 79 R HA 0.705 5.045 4.340 -0.000 0.000 0.296 79 R C -0.533 175.865 176.300 0.164 0.000 1.052 79 R CA -0.255 55.882 56.100 0.061 0.000 0.988 79 R CB 1.485 31.827 30.300 0.070 0.000 1.025 79 R HN 0.883 nan 8.270 nan 0.000 0.469 80 T N 0.337 114.935 114.554 0.074 0.000 2.894 80 T HA 0.286 4.636 4.350 -0.000 0.000 0.309 80 T C -0.895 173.826 174.700 0.036 0.000 1.208 80 T CA -0.586 61.601 62.100 0.145 0.000 1.016 80 T CB 1.244 70.308 68.868 0.325 0.000 1.192 80 T HN 0.478 nan 8.240 nan 0.000 0.491 81 S N 1.861 117.573 115.700 0.020 0.000 2.537 81 S HA 0.371 4.841 4.470 -0.000 0.000 0.286 81 S C 1.657 176.199 174.600 -0.097 0.000 1.299 81 S CA 0.176 58.361 58.200 -0.025 0.000 1.067 81 S CB 0.242 63.425 63.200 -0.027 0.000 0.864 81 S HN 0.897 nan 8.310 nan 0.000 0.494 82 A N 4.752 127.495 122.820 -0.128 0.000 2.131 82 A HA 0.077 4.397 4.320 -0.000 0.000 0.220 82 A C 2.247 179.697 177.584 -0.223 0.000 1.158 82 A CA 1.698 53.563 52.037 -0.287 0.000 0.665 82 A CB -1.006 17.720 19.000 -0.456 0.000 0.795 82 A HN 1.184 nan 8.150 nan 0.000 0.460 83 A N -0.221 122.512 122.820 -0.145 0.000 2.014 83 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 83 A C 1.559 179.052 177.584 -0.153 0.000 1.163 83 A CA 1.512 53.475 52.037 -0.123 0.000 0.652 83 A CB -0.319 18.632 19.000 -0.082 0.000 0.808 83 A HN 0.404 nan 8.150 nan 0.000 0.449 84 D N -0.251 120.017 120.400 -0.220 0.000 2.312 84 D HA 0.085 4.725 4.640 -0.000 0.000 0.211 84 D C 0.831 176.847 176.300 -0.473 0.000 0.964 84 D CA 0.864 54.621 54.000 -0.405 0.000 0.877 84 D CB -0.080 40.369 40.800 -0.585 0.000 0.924 84 D HN 0.720 nan 8.370 nan 0.000 0.515 85 I N -4.698 115.735 120.570 -0.229 0.000 2.957 85 I HA 0.497 4.667 4.170 -0.000 0.000 0.310 85 I C -0.522 175.674 176.117 0.133 0.000 1.063 85 I CA -1.521 59.777 61.300 -0.002 0.000 1.033 85 I CB 1.562 39.629 38.000 0.112 0.000 1.230 85 I HN -0.235 nan 8.210 nan 0.000 0.447 86 W N 3.496 124.870 121.300 0.123 0.000 2.190 86 W HA 0.542 5.202 4.660 0.000 0.000 0.330 86 W C -0.373 176.186 176.519 0.066 0.000 1.299 86 W CA 0.643 58.066 57.345 0.131 0.000 1.215 86 W CB 0.945 30.598 29.460 0.320 0.000 1.147 86 W HN 0.785 nan 8.180 nan 0.000 0.563 87 T N 4.451 118.423 114.554 -0.970 0.000 2.909 87 T HA 0.559 4.909 4.350 -0.000 0.000 0.299 87 T C -2.653 170.942 174.700 -1.841 0.000 1.073 87 T CA -2.111 59.306 62.100 -1.138 0.000 0.999 87 T CB 1.703 70.225 68.868 -0.576 0.000 1.098 87 T HN 0.327 nan 8.240 nan 0.000 0.477 88 P HA 0.244 nan 4.420 nan 0.000 0.274 88 P C -0.388 176.669 177.300 -0.404 0.000 1.231 88 P CA -0.221 62.329 63.100 -0.916 0.000 0.790 88 P CB 0.613 32.000 31.700 -0.522 0.000 0.951 89 D N 2.163 122.488 120.400 -0.124 0.000 3.134 89 D HA 0.063 4.703 4.640 -0.000 0.000 0.248 89 D C 0.134 176.509 176.300 0.125 0.000 1.273 89 D CA -0.318 53.699 54.000 0.028 0.000 0.904 89 D CB -0.453 40.440 40.800 0.156 0.000 1.089 89 D HN 0.051 nan 8.370 nan 0.000 0.478 90 I N 1.292 121.909 120.570 0.079 0.000 2.556 90 I HA 0.128 4.298 4.170 -0.000 0.000 0.284 90 I C 0.620 176.834 176.117 0.161 0.000 1.114 90 I CA 0.153 61.534 61.300 0.135 0.000 1.418 90 I CB 0.407 38.470 38.000 0.106 0.000 1.394 90 I HN 0.019 nan 8.210 nan 0.000 0.552 91 T N 4.731 119.379 114.554 0.158 0.000 2.912 91 T HA 0.603 4.953 4.350 -0.000 0.000 0.299 91 T C -0.120 174.525 174.700 -0.091 0.000 1.052 91 T CA -0.654 61.510 62.100 0.106 0.000 0.996 91 T CB 1.973 70.941 68.868 0.165 0.000 1.070 91 T HN 0.676 nan 8.240 nan 0.000 0.465 92 A N 1.628 124.379 122.820 -0.115 0.000 2.451 92 A HA 0.395 4.715 4.320 -0.000 0.000 0.266 92 A C 0.418 177.864 177.584 -0.230 0.000 1.119 92 A CA -0.187 51.518 52.037 -0.555 0.000 0.786 92 A CB -0.325 18.426 19.000 -0.415 0.000 1.061 92 A HN 1.058 nan 8.150 nan 0.000 0.503 93 Y N 1.829 122.024 120.300 -0.175 0.000 2.516 93 Y HA -0.097 4.453 4.550 -0.000 0.000 0.291 93 Y C 1.865 177.779 175.900 0.024 0.000 1.131 93 Y CA 0.832 58.953 58.100 0.035 0.000 1.281 93 Y CB 0.344 38.832 38.460 0.047 0.000 1.013 93 Y HN 0.770 nan 8.280 nan 0.000 0.554 94 S N -0.966 114.786 115.700 0.087 0.000 2.754 94 S HA 0.114 4.584 4.470 -0.000 0.000 0.247 94 S C 0.268 174.944 174.600 0.125 0.000 1.031 94 S CA -0.544 57.724 58.200 0.113 0.000 1.014 94 S CB -0.400 62.880 63.200 0.132 0.000 0.918 94 S HN 0.198 nan 8.310 nan 0.000 0.519 95 S N 1.653 117.399 115.700 0.076 0.000 2.572 95 S HA 0.287 4.757 4.470 -0.000 0.000 0.279 95 S C 1.021 175.663 174.600 0.069 0.000 1.341 95 S CA 0.333 58.588 58.200 0.091 0.000 1.043 95 S CB 0.848 64.075 63.200 0.044 0.000 0.887 95 S HN 0.544 nan 8.310 nan 0.000 0.516 96 T N -0.480 114.113 114.554 0.065 0.000 2.985 96 T HA 0.366 4.716 4.350 -0.000 0.000 0.254 96 T C 0.500 175.211 174.700 0.017 0.000 1.021 96 T CA -0.479 61.639 62.100 0.031 0.000 0.957 96 T CB -0.096 68.782 68.868 0.017 0.000 1.047 96 T HN 0.687 nan 8.240 nan 0.000 0.511 97 R N 1.056 121.571 120.500 0.024 0.000 2.774 97 R HA 0.559 4.899 4.340 -0.000 0.000 0.272 97 R C -3.184 173.122 176.300 0.009 0.000 1.000 97 R CA -2.217 53.890 56.100 0.012 0.000 0.906 97 R CB 0.865 31.174 30.300 0.015 0.000 1.227 97 R HN 0.039 nan 8.270 nan 0.000 0.468 98 P HA 0.036 nan 4.420 nan 0.000 0.268 98 P C -0.267 177.038 177.300 0.008 0.000 1.204 98 P CA -0.321 62.774 63.100 -0.009 0.000 0.768 98 P CB 0.463 32.152 31.700 -0.018 0.000 0.842 99 V N 4.064 123.989 119.914 0.018 0.000 2.694 99 V HA -0.093 4.027 4.120 -0.000 0.000 0.306 99 V C 0.781 176.878 176.094 0.005 0.000 1.054 99 V CA 0.693 63.011 62.300 0.030 0.000 1.161 99 V CB -0.221 31.636 31.823 0.055 0.000 0.916 99 V HN 0.524 nan 8.190 nan 0.000 0.490 100 Q N 3.134 122.930 119.800 -0.008 0.000 2.271 100 Q HA 0.496 4.836 4.340 -0.000 0.000 0.258 100 Q C -0.918 175.058 176.000 -0.040 0.000 0.936 100 Q CA -0.646 55.145 55.803 -0.020 0.000 0.909 100 Q CB 2.178 30.905 28.738 -0.019 0.000 1.253 100 Q HN 0.613 nan 8.270 nan 0.000 0.440 101 V N 4.568 124.463 119.914 -0.032 0.000 2.465 101 V HA 0.131 4.251 4.120 -0.000 0.000 0.279 101 V C 0.771 176.839 176.094 -0.044 0.000 1.045 101 V CA -0.003 62.272 62.300 -0.041 0.000 0.938 101 V CB 1.002 32.815 31.823 -0.017 0.000 0.986 101 V HN 0.797 nan 8.190 nan 0.000 0.467 102 L N 2.981 124.169 121.223 -0.059 0.000 2.609 102 L HA 0.214 4.554 4.340 -0.000 0.000 0.230 102 L C 0.939 177.776 176.870 -0.055 0.000 1.087 102 L CA 0.245 55.055 54.840 -0.049 0.000 0.874 102 L CB 0.466 42.499 42.059 -0.042 0.000 1.114 102 L HN 0.766 nan 8.230 nan 0.000 0.488 103 S N -0.933 114.722 115.700 -0.074 0.000 2.621 103 S HA 0.670 5.140 4.470 -0.000 0.000 0.302 103 S C -2.643 171.927 174.600 -0.050 0.000 1.093 103 S CA -1.507 56.640 58.200 -0.088 0.000 1.017 103 S CB 1.244 64.350 63.200 -0.158 0.000 1.077 103 S HN -0.202 nan 8.310 nan 0.000 0.517 104 P HA 0.157 nan 4.420 nan 0.000 0.267 104 P C -0.756 176.575 177.300 0.053 0.000 1.200 104 P CA -0.142 62.961 63.100 0.004 0.000 0.772 104 P CB 0.222 31.922 31.700 -0.001 0.000 0.855 105 Q N 2.359 122.221 119.800 0.102 0.000 2.810 105 Q HA 0.362 4.702 4.340 -0.000 0.000 0.236 105 Q C -0.317 175.808 176.000 0.208 0.000 1.278 105 Q CA 0.185 56.129 55.803 0.235 0.000 1.065 105 Q CB -0.116 28.723 28.738 0.167 0.000 1.364 105 Q HN 0.472 nan 8.270 nan 0.000 0.570 106 I N 0.370 121.102 120.570 0.270 0.000 2.569 106 I HA 0.637 4.807 4.170 -0.000 0.000 0.290 106 I C -0.445 175.806 176.117 0.223 0.000 1.088 106 I CA -0.988 60.401 61.300 0.149 0.000 1.047 106 I CB 2.134 40.181 38.000 0.078 0.000 1.237 106 I HN 0.237 nan 8.210 nan 0.000 0.421 107 A N 5.247 128.118 122.820 0.085 0.000 2.350 107 A HA 0.911 5.231 4.320 -0.000 0.000 0.318 107 A C -0.985 176.561 177.584 -0.063 0.000 1.132 107 A CA -0.629 51.447 52.037 0.064 0.000 0.811 107 A CB 1.740 20.692 19.000 -0.079 0.000 1.313 107 A HN 0.409 nan 8.150 nan 0.000 0.454 108 V N 1.086 120.933 119.914 -0.112 0.000 2.384 108 V HA 0.456 4.576 4.120 -0.000 0.000 0.287 108 V C -0.570 175.364 176.094 -0.267 0.000 1.020 108 V CA -0.419 61.778 62.300 -0.172 0.000 0.850 108 V CB 1.345 33.106 31.823 -0.103 0.000 0.987 108 V HN 0.615 nan 8.190 nan 0.000 0.436 109 V N 4.153 123.828 119.914 -0.398 0.000 2.459 109 V HA 0.535 4.655 4.120 -0.000 0.000 0.295 109 V C 0.311 176.343 176.094 -0.103 0.000 1.029 109 V CA -0.308 61.781 62.300 -0.352 0.000 0.874 109 V CB 1.976 33.475 31.823 -0.540 0.000 0.985 109 V HN 0.928 nan 8.190 nan 0.000 0.438 110 T N 2.217 116.714 114.554 -0.095 0.000 2.945 110 T HA 0.307 4.657 4.350 -0.000 0.000 0.286 110 T C 1.217 175.617 174.700 -0.500 0.000 1.025 110 T CA -0.066 61.969 62.100 -0.109 0.000 1.039 110 T CB 1.162 69.910 68.868 -0.201 0.000 1.068 110 T HN 0.975 nan 8.240 nan 0.000 0.497 111 H N 0.783 119.338 119.070 -0.858 0.000 2.460 111 H HA -0.129 4.427 4.556 -0.000 0.000 0.297 111 H C 1.438 176.172 175.328 -0.990 0.000 1.103 111 H CA 1.897 56.888 56.048 -1.763 0.000 1.292 111 H CB -0.212 28.868 29.762 -1.138 0.000 1.376 111 H HN 0.575 nan 8.280 nan 0.000 0.531 112 D N -0.086 119.697 120.400 -1.029 0.000 2.363 112 D HA 0.033 4.673 4.640 -0.000 0.000 0.226 112 D C 1.726 177.799 176.300 -0.380 0.000 1.020 112 D CA 0.678 54.311 54.000 -0.611 0.000 0.892 112 D CB -0.444 40.020 40.800 -0.560 0.000 0.900 112 D HN 0.720 nan 8.370 nan 0.000 0.531 113 G N 0.082 108.661 108.800 -0.369 0.000 2.175 113 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 113 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 113 G C 0.312 175.089 174.900 -0.206 0.000 0.982 113 G CA 0.323 45.308 45.100 -0.191 0.000 0.641 113 G HN 0.788 nan 8.290 nan 0.000 0.527 114 S N -0.769 114.770 115.700 -0.268 0.000 2.580 114 S HA 0.727 5.197 4.470 -0.000 0.000 0.274 114 S C -0.048 174.328 174.600 -0.373 0.000 1.329 114 S CA -0.228 57.795 58.200 -0.295 0.000 1.036 114 S CB 2.725 65.774 63.200 -0.252 0.000 0.919 114 S HN 1.087 nan 8.310 nan 0.000 0.515 115 V N 3.545 123.109 119.914 -0.583 0.000 2.588 115 V HA 0.503 4.623 4.120 -0.000 0.000 0.304 115 V C -0.441 175.249 176.094 -0.673 0.000 1.042 115 V CA -0.603 61.251 62.300 -0.744 0.000 0.877 115 V CB 1.692 32.726 31.823 -1.315 0.000 0.996 115 V HN 1.021 nan 8.190 nan 0.000 0.425 116 M N 5.330 124.699 119.600 -0.385 0.000 2.253 116 M HA 0.648 5.128 4.480 -0.000 0.000 0.314 116 M C -2.111 174.176 176.300 -0.021 0.000 1.019 116 M CA -0.586 54.592 55.300 -0.203 0.000 0.932 116 M CB 1.706 34.228 32.600 -0.130 0.000 1.606 116 M HN 0.658 nan 8.290 nan 0.000 0.430 117 F N 6.645 126.521 119.950 -0.122 0.000 2.536 117 F HA 0.591 5.118 4.527 -0.000 0.000 0.322 117 F C -1.513 174.282 175.800 -0.009 0.000 1.144 117 F CA -1.082 56.904 58.000 -0.024 0.000 0.924 117 F CB 1.208 40.285 39.000 0.128 0.000 1.181 117 F HN 0.457 nan 8.300 nan 0.000 0.438 118 I N 8.077 128.372 120.570 -0.458 0.000 2.782 118 I HA 0.243 4.413 4.170 -0.000 0.000 0.279 118 I C -2.543 173.244 176.117 -0.550 0.000 1.247 118 I CA -1.605 59.444 61.300 -0.419 0.000 1.062 118 I CB 0.956 38.818 38.000 -0.229 0.000 1.421 118 I HN 0.298 nan 8.210 nan 0.000 0.558 119 P HA 0.222 nan 4.420 nan 0.000 0.276 119 P C -0.199 176.953 177.300 -0.248 0.000 1.235 119 P CA -0.006 62.785 63.100 -0.515 0.000 0.772 119 P CB 1.512 32.910 31.700 -0.502 0.000 0.871 120 A N 4.347 127.057 122.820 -0.183 0.000 2.331 120 A HA 0.415 4.735 4.320 -0.000 0.000 0.283 120 A C 0.021 177.520 177.584 -0.142 0.000 1.142 120 A CA -0.202 51.809 52.037 -0.044 0.000 0.812 120 A CB 0.265 19.270 19.000 0.008 0.000 1.074 120 A HN 0.605 nan 8.150 nan 0.000 0.497 121 Q N 0.598 120.222 119.800 -0.293 0.000 2.379 121 Q HA 0.444 4.784 4.340 -0.000 0.000 0.278 121 Q C -0.852 174.904 176.000 -0.407 0.000 1.068 121 Q CA -0.738 54.847 55.803 -0.363 0.000 0.816 121 Q CB 2.882 31.363 28.738 -0.428 0.000 1.387 121 Q HN 0.773 nan 8.270 nan 0.000 0.413 122 R N 2.094 122.480 120.500 -0.191 0.000 2.295 122 R HA 0.505 4.845 4.340 -0.000 0.000 0.324 122 R C -1.639 174.662 176.300 0.002 0.000 0.968 122 R CA -0.588 55.457 56.100 -0.091 0.000 0.837 122 R CB 0.739 31.015 30.300 -0.039 0.000 1.133 122 R HN 0.546 nan 8.270 nan 0.000 0.450 123 L N 2.923 124.217 121.223 0.119 0.000 2.333 123 L HA 0.425 4.765 4.340 -0.000 0.000 0.280 123 L C -1.077 175.940 176.870 0.245 0.000 1.004 123 L CA 0.024 55.001 54.840 0.229 0.000 0.820 123 L CB 2.246 44.560 42.059 0.425 0.000 1.247 123 L HN 0.484 nan 8.230 nan 0.000 0.416 124 S N 5.352 121.159 115.700 0.178 0.000 2.457 124 S HA 0.733 5.203 4.470 -0.000 0.000 0.289 124 S C -0.765 173.960 174.600 0.207 0.000 1.163 124 S CA -0.340 57.943 58.200 0.139 0.000 1.078 124 S CB 0.321 63.552 63.200 0.052 0.000 0.987 124 S HN 0.512 nan 8.310 nan 0.000 0.482 125 F N 0.567 120.517 119.950 -0.001 0.000 2.664 125 F HA 0.694 5.221 4.527 -0.000 0.000 0.317 125 F C -0.882 174.910 175.800 -0.013 0.000 1.108 125 F CA -1.632 56.358 58.000 -0.016 0.000 0.957 125 F CB 0.954 39.931 39.000 -0.040 0.000 1.365 125 F HN 0.273 nan 8.300 nan 0.000 0.475 126 M N 2.911 122.523 119.600 0.019 0.000 2.217 126 M HA 0.395 4.875 4.480 -0.000 0.000 0.352 126 M C -0.811 175.387 176.300 -0.169 0.000 1.376 126 M CA -0.002 55.255 55.300 -0.071 0.000 1.107 126 M CB 0.626 33.260 32.600 0.055 0.000 1.723 126 M HN 0.746 nan 8.290 nan 0.000 0.461 127 c N 3.668 122.127 118.600 -0.234 0.000 3.135 127 c HA 0.221 4.791 4.570 -0.000 0.000 0.428 127 c C -1.416 172.610 174.090 -0.107 0.000 0.972 127 c CA -1.051 55.164 56.329 -0.190 0.000 1.218 127 c CB 1.016 43.241 42.510 -0.475 0.000 1.595 127 c HN 0.898 nan 8.230 nan 0.000 0.576 128 D N 6.746 127.124 120.400 -0.038 0.000 2.336 128 D HA 0.391 5.031 4.640 -0.000 0.000 0.249 128 D C -1.389 174.897 176.300 -0.024 0.000 1.213 128 D CA -1.603 52.379 54.000 -0.029 0.000 0.870 128 D CB 1.573 42.361 40.800 -0.020 0.000 1.076 128 D HN 0.534 nan 8.370 nan 0.000 0.483 129 P HA 0.074 nan 4.420 nan 0.000 0.257 129 P C -0.094 177.160 177.300 -0.078 0.000 1.325 129 P CA -0.243 62.839 63.100 -0.029 0.000 0.850 129 P CB -0.069 31.654 31.700 0.040 0.000 1.324 130 T N 0.624 115.143 114.554 -0.059 0.000 2.933 130 T HA 0.285 4.635 4.350 -0.000 0.000 0.306 130 T C 1.553 176.200 174.700 -0.088 0.000 1.045 130 T CA 1.619 63.686 62.100 -0.054 0.000 1.143 130 T CB -0.148 68.697 68.868 -0.038 0.000 1.003 130 T HN 0.387 nan 8.240 nan 0.000 0.540 131 G N 1.777 110.533 108.800 -0.072 0.000 2.199 131 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.254 131 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.254 131 G C 1.128 175.959 174.900 -0.115 0.000 0.982 131 G CA 0.301 45.349 45.100 -0.086 0.000 0.632 131 G HN 0.713 nan 8.290 nan 0.000 0.529 132 V N 2.075 121.905 119.914 -0.140 0.000 2.720 132 V HA -0.018 4.102 4.120 -0.000 0.000 0.256 132 V C 2.060 178.153 176.094 -0.001 0.000 1.082 132 V CA 2.775 64.995 62.300 -0.134 0.000 1.101 132 V CB -0.171 31.602 31.823 -0.084 0.000 0.693 132 V HN 0.700 nan 8.190 nan 0.000 0.479 133 D N -0.270 120.132 120.400 0.004 0.000 2.434 133 D HA 0.095 4.735 4.640 -0.000 0.000 0.232 133 D C 0.516 176.813 176.300 -0.004 0.000 1.166 133 D CA 0.625 54.634 54.000 0.015 0.000 0.830 133 D CB -0.059 40.753 40.800 0.021 0.000 0.960 133 D HN 0.587 nan 8.370 nan 0.000 0.497 134 S N -1.315 114.373 115.700 -0.020 0.000 2.745 134 S HA 0.351 4.821 4.470 -0.000 0.000 0.306 134 S C 0.833 175.419 174.600 -0.023 0.000 1.137 134 S CA -0.751 57.435 58.200 -0.022 0.000 0.900 134 S CB 2.223 65.406 63.200 -0.029 0.000 1.176 134 S HN -0.136 nan 8.310 nan 0.000 0.520 135 E N 0.842 121.030 120.200 -0.020 0.000 2.107 135 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 135 E C 1.690 178.274 176.600 -0.027 0.000 0.982 135 E CA 1.053 57.443 56.400 -0.018 0.000 0.809 135 E CB -0.286 29.406 29.700 -0.013 0.000 0.756 135 E HN 0.867 nan 8.360 nan 0.000 0.459 136 E N 0.948 121.127 120.200 -0.035 0.000 2.153 136 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 136 E C 0.785 177.342 176.600 -0.071 0.000 0.988 136 E CA 0.861 57.235 56.400 -0.044 0.000 0.811 136 E CB 0.029 29.703 29.700 -0.043 0.000 0.746 136 E HN 0.180 nan 8.360 nan 0.000 0.466 137 G N -0.034 108.710 108.800 -0.094 0.000 2.828 137 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.463 137 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.463 137 G C -0.384 174.368 174.900 -0.246 0.000 1.394 137 G CA -0.283 44.715 45.100 -0.171 0.000 0.862 137 G HN 0.616 nan 8.290 nan 0.000 0.540 138 A N -0.638 121.897 122.820 -0.475 0.000 2.306 138 A HA 0.930 5.250 4.320 -0.000 0.000 0.330 138 A C 0.341 177.688 177.584 -0.395 0.000 1.146 138 A CA 0.561 52.313 52.037 -0.474 0.000 0.827 138 A CB 1.475 20.091 19.000 -0.640 0.000 1.178 138 A HN 1.607 nan 8.150 nan 0.000 0.490 139 T N 0.762 115.224 114.554 -0.153 0.000 2.807 139 T HA 0.548 4.898 4.350 -0.000 0.000 0.279 139 T C -0.856 173.898 174.700 0.091 0.000 0.993 139 T CA -0.202 61.895 62.100 -0.005 0.000 0.970 139 T CB 0.697 69.562 68.868 -0.004 0.000 0.950 139 T HN 0.700 nan 8.240 nan 0.000 0.441 140 c N 2.455 121.184 118.600 0.215 0.000 2.797 140 c HA 0.934 5.504 4.570 -0.000 0.000 0.306 140 c C -0.094 174.126 174.090 0.217 0.000 1.207 140 c CA -0.695 55.789 56.329 0.258 0.000 1.507 140 c CB 1.153 43.897 42.510 0.390 0.000 2.028 140 c HN 1.069 nan 8.230 nan 0.000 0.475 141 A N 1.553 124.486 122.820 0.188 0.000 2.386 141 A HA 0.888 5.208 4.320 -0.000 0.000 0.311 141 A C -1.188 176.386 177.584 -0.016 0.000 1.068 141 A CA -0.488 51.581 52.037 0.052 0.000 0.743 141 A CB 1.532 20.554 19.000 0.037 0.000 1.258 141 A HN 1.386 nan 8.150 nan 0.000 0.429 142 V N 2.378 122.144 119.914 -0.247 0.000 2.686 142 V HA 0.592 4.712 4.120 -0.000 0.000 0.306 142 V C -1.113 174.741 176.094 -0.400 0.000 1.065 142 V CA -0.725 61.311 62.300 -0.440 0.000 0.894 142 V CB 1.925 33.135 31.823 -1.021 0.000 1.004 142 V HN 0.888 nan 8.190 nan 0.000 0.424 143 K N 5.934 126.133 120.400 -0.336 0.000 2.182 143 K HA 0.618 4.938 4.320 -0.000 0.000 0.262 143 K C -1.531 174.713 176.600 -0.593 0.000 0.957 143 K CA -0.235 55.939 56.287 -0.188 0.000 0.842 143 K CB 1.989 34.576 32.500 0.146 0.000 1.099 143 K HN 0.581 nan 8.250 nan 0.000 0.438 144 F N 0.156 119.939 119.950 -0.278 0.000 2.522 144 F HA 0.664 5.191 4.527 -0.000 0.000 0.324 144 F C 0.810 176.388 175.800 -0.370 0.000 1.077 144 F CA -0.328 57.433 58.000 -0.399 0.000 0.944 144 F CB 2.491 41.466 39.000 -0.041 0.000 1.175 144 F HN 0.700 nan 8.300 nan 0.000 0.468 145 G N 0.130 108.767 108.800 -0.272 0.000 2.321 145 G HA2 0.316 4.276 3.960 -0.000 0.000 0.296 145 G HA3 0.316 4.276 3.960 -0.000 0.000 0.296 145 G C -1.643 173.415 174.900 0.263 0.000 1.287 145 G CA -0.929 44.241 45.100 0.117 0.000 0.846 145 G HN 0.613 nan 8.290 nan 0.000 0.508 146 S N -0.438 115.480 115.700 0.363 0.000 2.549 146 S HA 0.159 4.629 4.470 -0.000 0.000 0.283 146 S C 1.022 175.924 174.600 0.503 0.000 1.320 146 S CA 0.139 58.579 58.200 0.399 0.000 1.058 146 S CB 0.221 63.657 63.200 0.394 0.000 0.882 146 S HN 0.586 nan 8.310 nan 0.000 0.498 147 W N 4.628 126.091 121.300 0.271 0.000 2.453 147 W HA -0.028 4.632 4.660 0.000 0.000 0.289 147 W C 1.231 177.813 176.519 0.105 0.000 1.215 147 W CA 1.563 59.033 57.345 0.208 0.000 1.297 147 W CB 0.070 29.614 29.460 0.139 0.000 1.113 147 W HN 0.719 nan 8.180 nan 0.000 0.551 148 V N -3.590 116.405 119.914 0.135 0.000 3.562 148 V HA 0.254 4.374 4.120 -0.000 0.000 0.270 148 V C -0.346 175.698 176.094 -0.084 0.000 1.418 148 V CA -0.152 62.101 62.300 -0.078 0.000 1.033 148 V CB -0.834 30.916 31.823 -0.121 0.000 0.820 148 V HN -0.066 nan 8.190 nan 0.000 0.441 149 Y N 2.851 123.241 120.300 0.149 0.000 2.320 149 Y HA 0.681 5.231 4.550 -0.000 0.000 0.334 149 Y C 1.180 177.162 175.900 0.137 0.000 1.055 149 Y CA 0.045 58.228 58.100 0.138 0.000 1.143 149 Y CB 1.593 40.142 38.460 0.148 0.000 1.193 149 Y HN 0.320 nan 8.280 nan 0.000 0.477 150 S N 0.873 116.704 115.700 0.218 0.000 2.641 150 S HA 0.267 4.737 4.470 -0.000 0.000 0.261 150 S C 1.513 176.042 174.600 -0.118 0.000 1.257 150 S CA -0.249 57.864 58.200 -0.144 0.000 0.983 150 S CB 0.935 63.851 63.200 -0.474 0.000 0.990 150 S HN 0.917 nan 8.310 nan 0.000 0.572 151 G N -0.306 108.278 108.800 -0.360 0.000 2.470 151 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.220 151 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.220 151 G C 0.769 175.601 174.900 -0.113 0.000 1.121 151 G CA 0.235 45.200 45.100 -0.225 0.000 0.766 151 G HN 0.605 nan 8.290 nan 0.000 0.553 152 F N 0.840 120.731 119.950 -0.098 0.000 2.365 152 F HA 0.132 4.659 4.527 -0.000 0.000 0.300 152 F C 2.416 178.206 175.800 -0.017 0.000 1.090 152 F CA 0.866 58.837 58.000 -0.048 0.000 1.408 152 F CB 0.022 38.993 39.000 -0.047 0.000 1.060 152 F HN 0.212 nan 8.300 nan 0.000 0.534 153 E N -0.796 119.508 120.200 0.174 0.000 2.256 153 E HA 0.265 4.615 4.350 -0.000 0.000 0.198 153 E C 0.225 176.816 176.600 -0.015 0.000 0.908 153 E CA 0.412 56.863 56.400 0.085 0.000 0.915 153 E CB 0.667 30.470 29.700 0.170 0.000 0.890 153 E HN 0.092 nan 8.360 nan 0.000 0.484 154 I N 1.853 122.437 120.570 0.024 0.000 2.420 154 I HA 0.227 4.397 4.170 -0.000 0.000 0.282 154 I C -0.958 175.194 176.117 0.058 0.000 1.019 154 I CA -0.823 60.489 61.300 0.021 0.000 1.130 154 I CB 1.461 39.482 38.000 0.035 0.000 1.262 154 I HN -0.036 nan 8.210 nan 0.000 0.454 155 D N 6.723 127.155 120.400 0.054 0.000 2.225 155 D HA 0.526 5.166 4.640 -0.000 0.000 0.249 155 D C -0.730 175.614 176.300 0.074 0.000 1.052 155 D CA 0.016 54.049 54.000 0.056 0.000 0.909 155 D CB 1.394 42.225 40.800 0.052 0.000 1.186 155 D HN 0.286 nan 8.370 nan 0.000 0.431 156 L N 2.637 123.906 121.223 0.076 0.000 2.331 156 L HA 0.534 4.874 4.340 -0.000 0.000 0.275 156 L C 0.251 177.163 176.870 0.070 0.000 1.022 156 L CA -0.824 54.067 54.840 0.084 0.000 0.812 156 L CB 1.526 43.646 42.059 0.102 0.000 1.257 156 L HN 0.409 nan 8.230 nan 0.000 0.435 157 K N -0.016 120.423 120.400 0.065 0.000 2.512 157 K HA 0.718 5.038 4.320 -0.000 0.000 0.263 157 K C -1.169 175.458 176.600 0.045 0.000 0.966 157 K CA -0.731 55.588 56.287 0.053 0.000 0.851 157 K CB 2.221 34.748 32.500 0.046 0.000 1.395 157 K HN 0.553 nan 8.250 nan 0.000 0.440 158 T N -1.693 112.886 114.554 0.042 0.000 2.888 158 T HA 0.273 4.623 4.350 -0.000 0.000 0.284 158 T C 0.073 174.788 174.700 0.025 0.000 1.017 158 T CA -0.737 61.383 62.100 0.033 0.000 1.022 158 T CB 1.493 70.389 68.868 0.047 0.000 1.013 158 T HN 0.531 nan 8.240 nan 0.000 0.465 159 D N 0.749 121.159 120.400 0.015 0.000 2.194 159 D HA 0.053 4.693 4.640 -0.000 0.000 0.204 159 D C 0.774 177.083 176.300 0.016 0.000 0.964 159 D CA 1.159 55.167 54.000 0.013 0.000 0.846 159 D CB 0.403 41.206 40.800 0.005 0.000 0.962 159 D HN 0.653 nan 8.370 nan 0.000 0.490 160 T N -0.514 114.052 114.554 0.020 0.000 2.916 160 T HA 0.160 4.510 4.350 -0.000 0.000 0.305 160 T C -0.456 174.262 174.700 0.030 0.000 1.119 160 T CA -0.706 61.407 62.100 0.022 0.000 1.008 160 T CB 1.984 70.864 68.868 0.020 0.000 1.129 160 T HN -0.375 nan 8.240 nan 0.000 0.480 161 D N 1.514 121.930 120.400 0.027 0.000 2.347 161 D HA 0.087 4.727 4.640 -0.000 0.000 0.213 161 D C 0.322 176.637 176.300 0.025 0.000 0.985 161 D CA 0.746 54.763 54.000 0.029 0.000 0.879 161 D CB 0.403 41.216 40.800 0.022 0.000 0.919 161 D HN 0.388 nan 8.370 nan 0.000 0.526 162 Q N 0.787 120.601 119.800 0.023 0.000 2.322 162 Q HA 0.216 4.556 4.340 -0.000 0.000 0.256 162 Q C -0.246 175.770 176.000 0.026 0.000 0.960 162 Q CA -0.445 55.368 55.803 0.018 0.000 0.934 162 Q CB 1.900 30.646 28.738 0.013 0.000 1.200 162 Q HN -0.067 nan 8.270 nan 0.000 0.435 163 V N 2.703 122.630 119.914 0.021 0.000 2.673 163 V HA -0.103 4.017 4.120 -0.000 0.000 0.303 163 V C 0.588 176.701 176.094 0.031 0.000 1.046 163 V CA -0.056 62.265 62.300 0.035 0.000 1.126 163 V CB 0.532 32.354 31.823 -0.001 0.000 0.934 163 V HN 0.628 nan 8.190 nan 0.000 0.487 164 D N 4.383 124.813 120.400 0.049 0.000 2.346 164 D HA 0.136 4.776 4.640 -0.000 0.000 0.260 164 D C 0.459 176.789 176.300 0.050 0.000 1.252 164 D CA 0.214 54.242 54.000 0.047 0.000 0.895 164 D CB 0.670 41.503 40.800 0.055 0.000 1.097 164 D HN 0.470 nan 8.370 nan 0.000 0.489 165 L N 3.057 124.304 121.223 0.040 0.000 2.769 165 L HA 0.048 4.388 4.340 -0.000 0.000 0.240 165 L C 2.145 179.070 176.870 0.092 0.000 1.163 165 L CA -0.072 54.798 54.840 0.050 0.000 0.962 165 L CB -0.043 42.004 42.059 -0.020 0.000 1.258 165 L HN 0.386 nan 8.230 nan 0.000 0.513 166 S N -0.314 115.434 115.700 0.079 0.000 2.368 166 S HA -0.161 4.309 4.470 -0.000 0.000 0.225 166 S C 1.863 176.526 174.600 0.105 0.000 1.030 166 S CA 1.347 59.595 58.200 0.081 0.000 0.999 166 S CB -0.360 62.878 63.200 0.065 0.000 0.844 166 S HN 0.470 nan 8.310 nan 0.000 0.459 167 S N -0.464 115.300 115.700 0.107 0.000 2.634 167 S HA 0.249 4.719 4.470 -0.000 0.000 0.221 167 S C 0.139 174.806 174.600 0.112 0.000 0.952 167 S CA -0.781 57.478 58.200 0.099 0.000 0.930 167 S CB -0.900 62.350 63.200 0.083 0.000 0.780 167 S HN 0.559 nan 8.310 nan 0.000 0.498 168 Y N 2.874 123.195 120.300 0.035 0.000 2.597 168 Y HA 0.195 4.745 4.550 0.000 0.000 0.336 168 Y C 0.290 176.266 175.900 0.127 0.000 1.216 168 Y CA -1.033 57.101 58.100 0.058 0.000 1.463 168 Y CB 0.133 38.620 38.460 0.045 0.000 1.303 168 Y HN 0.328 nan 8.280 nan 0.000 0.576 169 Y N 6.321 126.251 120.300 -0.617 0.000 2.713 169 Y HA 0.185 4.735 4.550 0.000 0.000 0.341 169 Y C 0.927 176.732 175.900 -0.158 0.000 1.167 169 Y CA -0.521 57.366 58.100 -0.356 0.000 1.503 169 Y CB 0.343 38.565 38.460 -0.398 0.000 1.199 169 Y HN 0.785 nan 8.280 nan 0.000 0.525 170 A N 3.563 126.298 122.820 -0.141 0.000 2.121 170 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 170 A C 1.675 179.020 177.584 -0.399 0.000 1.154 170 A CA 1.567 53.508 52.037 -0.160 0.000 0.679 170 A CB -0.271 18.700 19.000 -0.048 0.000 0.795 170 A HN 0.628 nan 8.150 nan 0.000 0.458 171 S N -0.368 114.717 115.700 -1.024 0.000 2.601 171 S HA 0.217 4.687 4.470 -0.000 0.000 0.244 171 S C 0.578 174.647 174.600 -0.885 0.000 1.001 171 S CA 0.089 57.776 58.200 -0.855 0.000 0.984 171 S CB -0.031 62.810 63.200 -0.598 0.000 0.842 171 S HN 0.520 nan 8.310 nan 0.000 0.474 172 S N 1.809 117.030 115.700 -0.799 0.000 2.569 172 S HA 0.074 4.544 4.470 -0.000 0.000 0.274 172 S C 1.381 175.931 174.600 -0.083 0.000 1.353 172 S CA -0.139 57.967 58.200 -0.156 0.000 1.023 172 S CB 0.425 63.631 63.200 0.011 0.000 0.876 172 S HN 0.187 nan 8.310 nan 0.000 0.540 173 K N 1.478 121.845 120.400 -0.056 0.000 2.362 173 K HA -0.003 4.317 4.320 -0.000 0.000 0.200 173 K C -0.435 175.855 176.600 -0.517 0.000 1.046 173 K CA 1.076 57.172 56.287 -0.319 0.000 0.952 173 K CB -0.277 31.946 32.500 -0.462 0.000 0.753 173 K HN 0.643 nan 8.250 nan 0.000 0.466 174 Y N 0.972 121.367 120.300 0.157 0.000 2.425 174 Y HA 0.177 4.727 4.550 -0.000 0.000 0.344 174 Y C 0.183 176.240 175.900 0.261 0.000 0.969 174 Y CA -1.528 56.707 58.100 0.224 0.000 1.052 174 Y CB 1.437 40.065 38.460 0.280 0.000 1.215 174 Y HN -0.020 nan 8.280 nan 0.000 0.451 175 E N 2.813 123.202 120.200 0.315 0.000 2.248 175 E HA 0.523 4.872 4.350 -0.000 0.000 0.272 175 E C -1.057 175.603 176.600 0.099 0.000 1.008 175 E CA -0.756 55.751 56.400 0.179 0.000 0.856 175 E CB 1.457 31.217 29.700 0.099 0.000 1.120 175 E HN 0.375 nan 8.360 nan 0.000 0.397 176 I N 3.914 124.405 120.570 -0.132 0.000 2.315 176 I HA 0.070 4.240 4.170 -0.000 0.000 0.291 176 I C 0.992 177.071 176.117 -0.063 0.000 1.006 176 I CA -0.452 60.763 61.300 -0.142 0.000 1.265 176 I CB 0.794 38.556 38.000 -0.396 0.000 1.387 176 I HN 0.779 nan 8.210 nan 0.000 0.475 177 L N 4.262 125.485 121.223 0.001 0.000 2.127 177 L HA 0.036 4.376 4.340 -0.000 0.000 0.203 177 L C 0.755 177.616 176.870 -0.014 0.000 1.080 177 L CA 0.743 55.581 54.840 -0.004 0.000 0.768 177 L CB -0.186 41.876 42.059 0.005 0.000 0.924 177 L HN 0.779 nan 8.230 nan 0.000 0.444 178 S N -1.259 114.437 115.700 -0.008 0.000 2.565 178 S HA 0.799 5.269 4.470 -0.000 0.000 0.269 178 S C -0.965 173.626 174.600 -0.015 0.000 1.153 178 S CA -0.468 57.724 58.200 -0.014 0.000 0.835 178 S CB 2.533 65.730 63.200 -0.005 0.000 1.122 178 S HN 0.092 nan 8.310 nan 0.000 0.462 179 A N 1.467 124.271 122.820 -0.027 0.000 2.497 179 A HA 0.786 5.106 4.320 -0.000 0.000 0.280 179 A C -0.289 177.277 177.584 -0.031 0.000 1.065 179 A CA -0.261 51.753 52.037 -0.038 0.000 0.781 179 A CB 0.856 19.819 19.000 -0.062 0.000 1.289 179 A HN 1.697 nan 8.150 nan 0.000 0.415 180 T N -0.095 114.439 114.554 -0.033 0.000 2.908 180 T HA 0.758 5.108 4.350 -0.000 0.000 0.290 180 T C -0.744 173.937 174.700 -0.032 0.000 1.034 180 T CA -0.632 61.457 62.100 -0.019 0.000 1.010 180 T CB 1.639 70.503 68.868 -0.007 0.000 1.068 180 T HN 0.937 nan 8.240 nan 0.000 0.481 181 Q N 0.931 120.732 119.800 0.001 0.000 2.337 181 Q HA 0.580 4.920 4.340 -0.000 0.000 0.264 181 Q C -1.451 174.578 176.000 0.049 0.000 1.007 181 Q CA -0.883 54.935 55.803 0.025 0.000 0.727 181 Q CB 1.564 30.366 28.738 0.107 0.000 1.256 181 Q HN 0.616 nan 8.270 nan 0.000 0.467 182 T N 1.993 116.574 114.554 0.046 0.000 2.841 182 T HA 0.364 4.714 4.350 -0.000 0.000 0.285 182 T C -0.560 174.178 174.700 0.063 0.000 0.991 182 T CA -0.724 61.404 62.100 0.047 0.000 0.966 182 T CB 1.476 70.363 68.868 0.032 0.000 0.962 182 T HN 0.542 nan 8.240 nan 0.000 0.438 183 R N 2.822 123.360 120.500 0.064 0.000 2.489 183 R HA 0.177 4.517 4.340 -0.000 0.000 0.287 183 R C -0.390 175.944 176.300 0.056 0.000 1.053 183 R CA 0.296 56.437 56.100 0.068 0.000 1.036 183 R CB 0.377 30.712 30.300 0.059 0.000 0.966 183 R HN 0.632 nan 8.270 nan 0.000 0.432 184 Q N 2.452 122.289 119.800 0.061 0.000 2.413 184 Q HA 0.447 4.787 4.340 -0.000 0.000 0.276 184 Q C -1.375 174.643 176.000 0.031 0.000 1.099 184 Q CA -1.137 54.692 55.803 0.043 0.000 0.814 184 Q CB 3.021 31.786 28.738 0.045 0.000 1.379 184 Q HN 0.340 nan 8.270 nan 0.000 0.436 185 V N 1.805 121.721 119.914 0.003 0.000 2.448 185 V HA 0.344 4.464 4.120 -0.000 0.000 0.295 185 V C -0.646 175.384 176.094 -0.106 0.000 1.025 185 V CA -0.627 61.641 62.300 -0.054 0.000 0.859 185 V CB 1.674 33.473 31.823 -0.041 0.000 0.988 185 V HN 0.700 nan 8.190 nan 0.000 0.431 186 Q N 2.733 122.416 119.800 -0.195 0.000 2.301 186 Q HA 0.572 4.912 4.340 -0.000 0.000 0.267 186 Q C -1.268 174.446 176.000 -0.478 0.000 1.035 186 Q CA -0.750 54.879 55.803 -0.291 0.000 0.856 186 Q CB 2.004 30.522 28.738 -0.365 0.000 1.337 186 Q HN 0.739 nan 8.270 nan 0.000 0.450 187 H N 1.965 120.883 119.070 -0.253 0.000 2.823 187 H HA 0.226 4.782 4.556 -0.000 0.000 0.332 187 H C -1.281 173.909 175.328 -0.231 0.000 0.980 187 H CA -0.332 55.642 56.048 -0.123 0.000 1.286 187 H CB 0.695 30.423 29.762 -0.057 0.000 1.541 187 H HN 0.591 nan 8.280 nan 0.000 0.521 188 Y N 0.575 120.933 120.300 0.098 0.000 2.335 188 Y HA 0.026 4.576 4.550 0.000 0.000 0.323 188 Y C 1.882 177.805 175.900 0.039 0.000 1.224 188 Y CA -0.312 57.793 58.100 0.008 0.000 1.241 188 Y CB 1.130 39.526 38.460 -0.107 0.000 1.235 188 Y HN 0.543 nan 8.280 nan 0.000 0.492 189 S N 0.492 116.287 115.700 0.158 0.000 2.370 189 S HA -0.274 4.196 4.470 -0.000 0.000 0.226 189 S C 2.118 176.773 174.600 0.091 0.000 1.033 189 S CA 1.715 59.972 58.200 0.095 0.000 1.011 189 S CB -0.716 62.520 63.200 0.060 0.000 0.852 189 S HN 0.975 nan 8.310 nan 0.000 0.457 190 C N 0.826 120.178 119.300 0.087 0.000 2.403 190 C HA 0.008 4.468 4.460 -0.000 0.000 0.277 190 C C 1.250 176.286 174.990 0.076 0.000 1.248 190 C CA -1.171 57.877 59.018 0.050 0.000 1.762 190 C CB -1.846 25.890 27.740 -0.006 0.000 2.014 190 C HN 0.525 nan 8.230 nan 0.000 0.486 191 C N 0.393 119.774 119.300 0.134 0.000 2.626 191 C HA 0.553 5.013 4.460 -0.000 0.000 0.310 191 C C -1.371 173.744 174.990 0.207 0.000 1.191 191 C CA -0.572 58.550 59.018 0.173 0.000 1.517 191 C CB 1.443 29.322 27.740 0.230 0.000 2.102 191 C HN 0.307 nan 8.230 nan 0.000 0.479 192 P HA 0.065 nan 4.420 nan 0.000 0.230 192 P C -0.092 177.305 177.300 0.161 0.000 1.168 192 P CA 0.846 64.053 63.100 0.178 0.000 0.793 192 P CB 0.248 32.048 31.700 0.168 0.000 0.851 193 E N 1.685 121.936 120.200 0.084 0.000 2.373 193 E HA 0.228 4.578 4.350 -0.000 0.000 0.263 193 E C -2.178 174.124 176.600 -0.497 0.000 1.073 193 E CA -2.123 54.074 56.400 -0.339 0.000 0.894 193 E CB -0.584 28.845 29.700 -0.451 0.000 1.008 193 E HN 0.229 nan 8.360 nan 0.000 0.420 194 P HA 0.153 nan 4.420 nan 0.000 0.282 194 P C -1.308 175.526 177.300 -0.778 0.000 1.249 194 P CA -0.305 62.375 63.100 -0.699 0.000 0.806 194 P CB 0.462 31.830 31.700 -0.554 0.000 0.984 195 Y N 1.591 121.718 120.300 -0.287 0.000 2.391 195 Y HA 0.403 4.953 4.550 -0.000 0.000 0.341 195 Y C 0.403 176.260 175.900 -0.071 0.000 0.965 195 Y CA -0.927 57.114 58.100 -0.099 0.000 1.067 195 Y CB 1.743 40.243 38.460 0.066 0.000 1.199 195 Y HN 0.127 nan 8.280 nan 0.000 0.450 196 I N 4.442 125.093 120.570 0.135 0.000 2.404 196 I HA 0.347 4.517 4.170 -0.000 0.000 0.293 196 I C -0.481 175.763 176.117 0.213 0.000 0.992 196 I CA -0.812 60.558 61.300 0.117 0.000 1.149 196 I CB 1.378 39.424 38.000 0.077 0.000 1.315 196 I HN 0.690 nan 8.210 nan 0.000 0.446 197 D N 5.015 125.534 120.400 0.198 0.000 2.552 197 D HA 0.505 5.145 4.640 -0.000 0.000 0.239 197 D C -1.264 175.143 176.300 0.179 0.000 1.139 197 D CA -0.520 53.630 54.000 0.249 0.000 0.914 197 D CB 2.972 43.980 40.800 0.347 0.000 1.461 197 D HN 0.139 nan 8.370 nan 0.000 0.462 198 V N 1.418 121.451 119.914 0.198 0.000 2.357 198 V HA 0.220 4.340 4.120 -0.000 0.000 0.284 198 V C -0.184 176.012 176.094 0.169 0.000 1.018 198 V CA -0.822 61.589 62.300 0.185 0.000 0.841 198 V CB 0.833 32.799 31.823 0.239 0.000 0.991 198 V HN 0.546 nan 8.190 nan 0.000 0.437 199 N N 4.833 123.590 118.700 0.095 0.000 2.406 199 N HA 0.255 4.995 4.740 -0.000 0.000 0.251 199 N C -0.717 174.783 175.510 -0.017 0.000 1.069 199 N CA -0.116 52.958 53.050 0.040 0.000 0.947 199 N CB 0.774 39.280 38.487 0.032 0.000 1.111 199 N HN 0.677 nan 8.380 nan 0.000 0.497 200 L N 4.787 125.958 121.223 -0.087 0.000 2.268 200 L HA 0.382 4.722 4.340 -0.000 0.000 0.289 200 L C -0.938 175.837 176.870 -0.158 0.000 1.064 200 L CA -0.646 54.065 54.840 -0.216 0.000 0.824 200 L CB 0.619 42.416 42.059 -0.437 0.000 1.202 200 L HN 0.273 nan 8.230 nan 0.000 0.433 201 V N 5.958 125.816 119.914 -0.094 0.000 2.357 201 V HA 0.356 4.476 4.120 -0.000 0.000 0.284 201 V C -0.031 176.054 176.094 -0.016 0.000 1.018 201 V CA -0.540 61.740 62.300 -0.033 0.000 0.841 201 V CB 1.917 33.736 31.823 -0.006 0.000 0.991 201 V HN 0.405 nan 8.190 nan 0.000 0.437 202 V N 5.009 124.946 119.914 0.037 0.000 2.495 202 V HA 0.523 4.643 4.120 -0.000 0.000 0.298 202 V C -0.158 176.064 176.094 0.213 0.000 1.031 202 V CA -0.944 61.407 62.300 0.085 0.000 0.871 202 V CB 1.875 33.729 31.823 0.052 0.000 0.988 202 V HN 0.885 nan 8.190 nan 0.000 0.432 203 K N 5.543 126.041 120.400 0.163 0.000 2.235 203 K HA 0.752 5.072 4.320 -0.000 0.000 0.266 203 K C -1.079 175.648 176.600 0.212 0.000 0.980 203 K CA -0.373 55.996 56.287 0.136 0.000 0.849 203 K CB 1.148 33.667 32.500 0.031 0.000 1.098 203 K HN 0.596 nan 8.250 nan 0.000 0.445 204 F N 1.091 121.034 119.950 -0.012 0.000 2.662 204 F HA 0.672 5.199 4.527 -0.000 0.000 0.312 204 F C -1.134 174.699 175.800 0.054 0.000 1.113 204 F CA -1.219 56.788 58.000 0.011 0.000 0.951 204 F CB 1.331 40.336 39.000 0.008 0.000 1.344 204 F HN 0.572 nan 8.300 nan 0.000 0.462 205 R N 0.046 120.663 120.500 0.195 0.000 2.764 205 R HA 0.466 4.806 4.340 -0.000 0.000 0.270 205 R C -1.621 174.877 176.300 0.331 0.000 1.014 205 R CA -1.023 55.163 56.100 0.143 0.000 0.904 205 R CB 1.667 31.988 30.300 0.034 0.000 1.236 205 R HN 0.788 nan 8.270 nan 0.000 0.466 206 E N 1.775 122.125 120.200 0.251 0.000 2.465 206 E HA -0.039 4.311 4.350 -0.000 0.000 0.260 206 E C -0.023 176.595 176.600 0.029 0.000 0.980 206 E CA 0.135 56.586 56.400 0.084 0.000 0.927 206 E CB 0.820 30.529 29.700 0.016 0.000 0.934 206 E HN 0.296 nan 8.360 nan 0.000 0.459 207 R N 0.000 120.480 120.500 -0.033 0.000 2.786 207 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 207 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 207 R CB 0.000 30.279 30.300 -0.034 0.000 0.687 207 R HN 0.000 nan 8.270 nan 0.000 0.535