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 1mxu_1_C DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.610 176.600 0.017 0.000 0.988 4 K CA 0.000 56.293 56.287 0.009 0.000 0.838 4 K CB 0.000 nan 32.500 nan 0.000 1.064 5 T N 2.211 116.780 114.554 0.024 0.000 2.902 5 T HA 0.322 4.672 4.350 0.000 0.000 0.301 5 T C 0.578 175.288 174.700 0.017 0.000 1.012 5 T CA -0.155 61.973 62.100 0.046 0.000 1.151 5 T CB 0.599 69.489 68.868 0.036 0.000 0.946 5 T HN 0.542 nan 8.240 nan 0.000 0.542 6 V N 4.812 124.739 119.914 0.022 0.000 2.488 6 V HA 0.142 4.262 4.120 0.000 0.000 0.277 6 V C 0.422 176.520 176.094 0.007 0.000 1.046 6 V CA -0.554 61.692 62.300 -0.089 0.000 0.986 6 V CB 1.241 32.830 31.823 -0.390 0.000 0.989 6 V HN 0.661 nan 8.190 nan 0.000 0.475 7 V N 6.526 126.422 119.914 -0.031 0.000 2.368 7 V HA 0.229 4.349 4.120 0.000 0.000 0.266 7 V C 0.139 176.224 176.094 -0.014 0.000 1.045 7 V CA -0.314 61.987 62.300 0.001 0.000 0.899 7 V CB 1.300 33.114 31.823 -0.014 0.000 1.006 7 V HN 0.609 nan 8.190 nan 0.000 0.470 8 V N 4.452 124.386 119.914 0.034 0.000 2.407 8 V HA 0.352 4.472 4.120 0.000 0.000 0.278 8 V C 0.507 176.586 176.094 -0.026 0.000 1.037 8 V CA -0.138 62.163 62.300 0.002 0.000 0.900 8 V CB 1.764 33.616 31.823 0.048 0.000 0.983 8 V HN 0.900 nan 8.190 nan 0.000 0.459 9 T N 3.834 118.353 114.554 -0.058 0.000 2.829 9 T HA 0.613 4.963 4.350 0.000 0.000 0.282 9 T C -0.266 174.373 174.700 -0.101 0.000 0.990 9 T CA 0.018 62.073 62.100 -0.075 0.000 1.028 9 T CB 1.294 70.119 68.868 -0.071 0.000 0.951 9 T HN 0.914 nan 8.240 nan 0.000 0.460 10 T N 3.578 118.050 114.554 -0.136 0.000 2.681 10 T HA 0.701 5.051 4.350 0.000 0.000 0.296 10 T C -1.700 172.875 174.700 -0.209 0.000 1.157 10 T CA -0.669 61.330 62.100 -0.169 0.000 1.025 10 T CB 1.198 69.960 68.868 -0.177 0.000 1.441 10 T HN 0.684 nan 8.240 nan 0.000 0.504 11 I N 1.385 121.816 120.570 -0.232 0.000 2.769 11 I HA 0.523 4.693 4.170 0.000 0.000 0.298 11 I C -1.172 174.838 176.117 -0.178 0.000 1.128 11 I CA -1.284 59.868 61.300 -0.246 0.000 1.031 11 I CB 1.743 39.494 38.000 -0.414 0.000 1.235 11 I HN 0.571 nan 8.210 nan 0.000 0.423 12 L N 5.956 127.098 121.223 -0.135 0.000 2.433 12 L HA 0.271 4.611 4.340 0.000 0.000 0.284 12 L C -0.673 176.182 176.870 -0.026 0.000 1.120 12 L CA 0.368 55.161 54.840 -0.078 0.000 0.879 12 L CB -0.073 41.958 42.059 -0.047 0.000 1.232 12 L HN 0.489 nan 8.230 nan 0.000 0.454 13 E N 2.134 122.337 120.200 0.006 0.000 2.317 13 E HA 0.253 4.604 4.350 0.000 0.000 0.270 13 E C -1.061 175.564 176.600 0.042 0.000 0.899 13 E CA -0.355 56.100 56.400 0.091 0.000 0.814 13 E CB 1.410 31.222 29.700 0.188 0.000 1.296 13 E HN 0.376 nan 8.360 nan 0.000 0.404 14 S N 5.718 121.380 115.700 -0.064 0.000 2.564 14 S HA 0.262 4.732 4.470 0.000 0.000 0.278 14 S C -1.883 172.261 174.600 -0.759 0.000 1.333 14 S CA -0.832 57.178 58.200 -0.317 0.000 1.048 14 S CB 0.910 64.030 63.200 -0.132 0.000 0.900 14 S HN 0.496 nan 8.310 nan 0.000 0.505 15 P HA 0.216 nan 4.420 nan 0.000 0.254 15 P C -0.238 176.516 177.300 -0.909 0.000 1.620 15 P CA -0.109 62.318 63.100 -1.122 0.000 1.050 15 P CB -0.047 30.809 31.700 -1.406 0.000 1.539 16 Y N 0.062 120.117 120.300 -0.408 0.000 2.206 16 Y HA 0.041 4.591 4.550 0.000 0.000 0.292 16 Y C 1.408 177.141 175.900 -0.278 0.000 1.123 16 Y CA 0.988 58.950 58.100 -0.230 0.000 1.142 16 Y CB -0.101 38.301 38.460 -0.097 0.000 1.006 16 Y HN -0.240 nan 8.280 nan 0.000 0.518 17 V N 1.530 121.388 119.914 -0.095 0.000 2.567 17 V HA 0.364 4.484 4.120 0.000 0.000 0.298 17 V C -0.762 175.269 176.094 -0.105 0.000 1.047 17 V CA -0.875 61.344 62.300 -0.136 0.000 0.880 17 V CB 1.463 33.193 31.823 -0.155 0.000 1.009 17 V HN 0.077 nan 8.190 nan 0.000 0.429 18 M N 4.448 124.004 119.600 -0.072 0.000 2.501 18 M HA 0.625 5.105 4.480 0.000 0.000 0.293 18 M C -0.735 175.614 176.300 0.081 0.000 1.192 18 M CA -0.586 54.708 55.300 -0.010 0.000 0.886 18 M CB 2.722 35.295 32.600 -0.045 0.000 1.710 18 M HN 0.378 nan 8.290 nan 0.000 0.457 19 M N 2.246 121.872 119.600 0.044 0.000 2.219 19 M HA 0.258 4.738 4.480 0.000 0.000 0.353 19 M C 0.080 176.364 176.300 -0.026 0.000 1.304 19 M CA 0.081 55.340 55.300 -0.068 0.000 1.115 19 M CB 0.522 32.895 32.600 -0.377 0.000 1.664 19 M HN 0.570 nan 8.290 nan 0.000 0.459 20 K N 1.742 122.162 120.400 0.034 0.000 2.285 20 K HA 0.008 4.328 4.320 0.000 0.000 0.255 20 K C 1.326 178.071 176.600 0.242 0.000 1.000 20 K CA 0.314 56.679 56.287 0.130 0.000 0.887 20 K CB 0.258 32.827 32.500 0.115 0.000 0.997 20 K HN 0.713 nan 8.250 nan 0.000 0.510 21 K N 1.557 122.063 120.400 0.177 0.000 2.217 21 K HA -0.082 4.238 4.320 0.000 0.000 0.202 21 K C 0.953 177.609 176.600 0.094 0.000 1.051 21 K CA 1.689 58.071 56.287 0.158 0.000 0.952 21 K CB -0.692 nan 32.500 nan 0.000 0.736 21 K HN 0.802 nan 8.250 nan 0.000 0.453 22 N N 0.596 119.334 118.700 0.063 0.000 2.458 22 N HA -0.056 4.685 4.740 0.000 0.000 0.274 22 N C 0.793 176.262 175.510 -0.067 0.000 1.242 22 N CA -0.022 53.003 53.050 -0.042 0.000 0.904 22 N CB -0.459 38.019 38.487 -0.015 0.000 1.206 22 N HN 0.672 nan 8.380 nan 0.000 0.510 23 H N -1.148 117.899 119.070 -0.037 0.000 2.491 23 H HA -0.005 4.551 4.556 0.000 0.000 0.290 23 H C 1.522 176.811 175.328 -0.065 0.000 1.050 23 H CA 1.308 57.312 56.048 -0.074 0.000 1.309 23 H CB -0.483 29.213 29.762 -0.108 0.000 1.392 23 H HN 0.459 nan 8.280 nan 0.000 0.554 24 E N 1.713 121.640 120.200 -0.455 0.000 2.130 24 E HA -0.110 4.240 4.350 0.000 0.000 0.196 24 E C 2.369 178.898 176.600 -0.118 0.000 0.998 24 E CA 2.437 58.681 56.400 -0.260 0.000 0.806 24 E CB -1.017 nan 29.700 nan 0.000 0.738 24 E HN 0.739 nan 8.360 nan 0.000 0.459 25 M N -0.178 119.362 119.600 -0.100 0.000 2.431 25 M HA 0.616 5.096 4.480 0.000 0.000 0.237 25 M C 0.937 177.212 176.300 -0.041 0.000 1.130 25 M CA 0.281 55.546 55.300 -0.058 0.000 1.002 25 M CB -0.647 31.923 32.600 -0.050 0.000 1.524 25 M HN 0.286 nan 8.290 nan 0.000 0.482 26 L N -0.673 120.527 121.223 -0.040 0.000 2.313 26 L HA 0.820 5.161 4.340 0.000 0.000 0.268 26 L C -0.170 176.675 176.870 -0.043 0.000 1.010 26 L CA -1.045 53.775 54.840 -0.034 0.000 0.814 26 L CB 2.073 44.115 42.059 -0.029 0.000 1.304 26 L HN 0.272 nan 8.230 nan 0.000 0.441 27 E N -0.843 119.329 120.200 -0.047 0.000 2.416 27 E HA 0.662 5.012 4.350 0.000 0.000 0.273 27 E C 0.015 176.583 176.600 -0.053 0.000 0.935 27 E CA -0.189 56.183 56.400 -0.048 0.000 0.784 27 E CB 1.729 31.411 29.700 -0.030 0.000 1.301 27 E HN 1.096 nan 8.360 nan 0.000 0.454 28 G N 1.722 110.498 108.800 -0.040 0.000 2.596 28 G HA2 -0.371 3.589 3.960 0.000 0.000 0.295 28 G HA3 -0.371 3.589 3.960 0.000 0.000 0.295 28 G C 0.631 175.535 174.900 0.007 0.000 1.240 28 G CA 0.600 45.693 45.100 -0.011 0.000 0.985 28 G HN 0.586 nan 8.290 nan 0.000 0.555 29 N N 1.499 120.220 118.700 0.036 0.000 2.520 29 N HA -0.010 4.730 4.740 0.000 0.000 0.185 29 N C 1.820 177.383 175.510 0.088 0.000 1.068 29 N CA 1.254 54.383 53.050 0.131 0.000 0.911 29 N CB -0.120 38.394 38.487 0.045 0.000 0.961 29 N HN 0.561 nan 8.380 nan 0.000 0.446 30 E N 0.766 120.963 120.200 -0.005 0.000 2.347 30 E HA -0.027 4.323 4.350 0.000 0.000 0.196 30 E C 1.549 178.108 176.600 -0.068 0.000 1.008 30 E CA 0.266 56.658 56.400 -0.012 0.000 0.852 30 E CB -0.007 29.683 29.700 -0.017 0.000 0.783 30 E HN 0.429 nan 8.360 nan 0.000 0.505 31 R N -0.326 120.035 120.500 -0.232 0.000 2.235 31 R HA -0.040 4.300 4.340 0.000 0.000 0.213 31 R C 0.214 176.243 176.300 -0.452 0.000 1.059 31 R CA 0.608 56.475 56.100 -0.389 0.000 0.997 31 R CB 0.022 29.922 30.300 -0.667 0.000 0.884 31 R HN 0.097 nan 8.270 nan 0.000 0.462 32 Y N 0.531 120.844 120.300 0.021 0.000 2.496 32 Y HA 0.315 4.865 4.550 0.000 0.000 0.331 32 Y C 0.233 176.139 175.900 0.009 0.000 1.140 32 Y CA -1.524 56.574 58.100 -0.005 0.000 1.166 32 Y CB 1.211 39.660 38.460 -0.017 0.000 1.249 32 Y HN -0.001 nan 8.280 nan 0.000 0.479 33 E N 0.115 120.399 120.200 0.141 0.000 2.413 33 E HA 0.811 5.161 4.350 0.000 0.000 0.277 33 E C -0.798 175.628 176.600 -0.289 0.000 0.958 33 E CA -1.159 55.268 56.400 0.045 0.000 0.779 33 E CB 2.569 32.382 29.700 0.188 0.000 1.278 33 E HN 0.915 nan 8.360 nan 0.000 0.456 34 G N 0.177 108.507 108.800 -0.784 0.000 2.359 34 G HA2 -0.114 3.846 3.960 0.000 0.000 0.314 34 G HA3 -0.114 3.846 3.960 0.000 0.000 0.314 34 G C -0.623 173.542 174.900 -1.225 0.000 1.364 34 G CA -0.317 43.907 45.100 -1.460 0.000 0.978 34 G HN 0.626 nan 8.290 nan 0.000 0.615 35 Y N -0.051 119.475 120.300 -1.290 0.000 2.114 35 Y HA -0.152 4.398 4.550 0.000 0.000 0.282 35 Y C 2.965 178.776 175.900 -0.148 0.000 1.165 35 Y CA 3.140 60.955 58.100 -0.475 0.000 1.148 35 Y CB -0.374 38.054 38.460 -0.053 0.000 0.972 35 Y HN 0.555 nan 8.280 nan 0.000 0.504 36 C N -0.987 118.380 119.300 0.112 0.000 2.448 36 C HA -0.051 4.409 4.460 0.000 0.000 0.280 36 C C 2.735 177.659 174.990 -0.110 0.000 1.398 36 C CA 0.741 59.764 59.018 0.010 0.000 1.774 36 C CB -1.149 26.632 27.740 0.069 0.000 1.888 36 C HN 0.505 nan 8.230 nan 0.000 0.519 37 V N 1.075 120.919 119.914 -0.116 0.000 2.379 37 V HA -0.160 3.960 4.120 0.000 0.000 0.245 37 V C 2.096 178.177 176.094 -0.022 0.000 1.044 37 V CA 2.081 64.356 62.300 -0.042 0.000 1.036 37 V CB -0.591 31.227 31.823 -0.009 0.000 0.664 37 V HN 0.432 nan 8.190 nan 0.000 0.453 38 D N -0.056 120.320 120.400 -0.042 0.000 2.144 38 D HA -0.126 4.515 4.640 0.000 0.000 0.200 38 D C 1.940 178.177 176.300 -0.105 0.000 0.978 38 D CA 0.979 54.977 54.000 -0.003 0.000 0.833 38 D CB -0.254 40.599 40.800 0.088 0.000 0.961 38 D HN 0.315 nan 8.370 nan 0.000 0.470 39 L N 1.022 122.109 121.223 -0.227 0.000 2.017 39 L HA -0.071 4.269 4.340 0.000 0.000 0.208 39 L C 2.119 178.859 176.870 -0.217 0.000 1.073 39 L CA 1.757 56.433 54.840 -0.274 0.000 0.745 39 L CB -0.876 40.937 42.059 -0.410 0.000 0.894 39 L HN -0.023 nan 8.230 nan 0.000 0.432 40 A N -0.434 122.256 122.820 -0.218 0.000 1.908 40 A HA -0.172 4.148 4.320 0.000 0.000 0.218 40 A C 2.465 179.812 177.584 -0.395 0.000 1.181 40 A CA 2.083 53.930 52.037 -0.316 0.000 0.627 40 A CB -1.246 17.567 19.000 -0.310 0.000 0.818 40 A HN 0.594 nan 8.150 nan 0.000 0.445 41 A N -0.550 122.169 122.820 -0.168 0.000 1.902 41 A HA -0.164 4.156 4.320 0.000 0.000 0.217 41 A C 1.984 179.510 177.584 -0.096 0.000 1.181 41 A CA 1.717 53.734 52.037 -0.034 0.000 0.623 41 A CB -0.444 18.601 19.000 0.077 0.000 0.818 41 A HN 0.497 nan 8.150 nan 0.000 0.443 42 E N -0.028 120.123 120.200 -0.081 0.000 2.031 42 E HA -0.171 4.180 4.350 0.000 0.000 0.193 42 E C 2.031 178.625 176.600 -0.009 0.000 0.994 42 E CA 1.337 57.730 56.400 -0.011 0.000 0.800 42 E CB -0.469 29.234 29.700 0.005 0.000 0.752 42 E HN 0.726 nan 8.360 nan 0.000 0.447 43 I N 1.407 121.910 120.570 -0.113 0.000 2.127 43 I HA -0.292 3.878 4.170 0.000 0.000 0.241 43 I C 2.598 178.505 176.117 -0.350 0.000 1.075 43 I CA 1.387 62.609 61.300 -0.130 0.000 1.334 43 I CB -0.458 37.480 38.000 -0.103 0.000 1.040 43 I HN 0.004 nan 8.210 nan 0.000 0.405 44 A N 0.441 122.877 122.820 -0.640 0.000 1.940 44 A HA -0.283 4.037 4.320 0.000 0.000 0.219 44 A C 2.408 179.582 177.584 -0.683 0.000 1.176 44 A CA 2.072 53.363 52.037 -1.243 0.000 0.631 44 A CB -0.596 17.930 19.000 -0.790 0.000 0.814 44 A HN 0.393 nan 8.150 nan 0.000 0.446 45 K N -1.420 118.772 120.400 -0.347 0.000 2.057 45 K HA -0.179 4.141 4.320 0.000 0.000 0.206 45 K C 1.944 178.372 176.600 -0.287 0.000 1.050 45 K CA 1.423 57.548 56.287 -0.269 0.000 0.935 45 K CB -0.277 32.076 32.500 -0.245 0.000 0.715 45 K HN 0.656 nan 8.250 nan 0.000 0.439 46 H N -0.905 118.062 119.070 -0.170 0.000 2.462 46 H HA -0.025 4.532 4.556 0.000 0.000 0.292 46 H C 1.892 177.166 175.328 -0.091 0.000 1.049 46 H CA 1.159 57.144 56.048 -0.105 0.000 1.334 46 H CB 0.171 29.887 29.762 -0.077 0.000 1.404 46 H HN 0.307 nan 8.280 nan 0.000 0.544 47 C N -0.156 119.116 119.300 -0.046 0.000 2.696 47 C HA 0.262 4.723 4.460 0.000 0.000 0.264 47 C C 1.529 176.536 174.990 0.028 0.000 1.288 47 C CA 0.530 59.566 59.018 0.031 0.000 1.717 47 C CB -0.524 27.319 27.740 0.173 0.000 1.893 47 C HN 0.772 nan 8.230 nan 0.000 0.577 48 G N 1.883 110.615 108.800 -0.114 0.000 2.298 48 G HA2 -0.218 3.742 3.960 0.000 0.000 0.287 48 G HA3 -0.218 3.742 3.960 0.000 0.000 0.287 48 G C -0.382 174.561 174.900 0.071 0.000 1.075 48 G CA 0.541 45.615 45.100 -0.044 0.000 0.960 48 G HN 0.766 nan 8.290 nan 0.000 0.502 49 F N -2.059 117.922 119.950 0.052 0.000 2.613 49 F HA 0.881 5.409 4.527 0.000 0.000 0.314 49 F C -0.278 175.604 175.800 0.136 0.000 1.075 49 F CA -2.519 55.523 58.000 0.071 0.000 0.945 49 F CB 1.220 40.254 39.000 0.057 0.000 1.310 49 F HN 0.027 nan 8.300 nan 0.000 0.467 50 K N 1.308 121.987 120.400 0.465 0.000 2.110 50 K HA 0.539 4.859 4.320 0.000 0.000 0.263 50 K C -1.599 175.289 176.600 0.480 0.000 0.975 50 K CA -0.762 55.729 56.287 0.339 0.000 0.895 50 K CB 1.773 34.353 32.500 0.133 0.000 1.060 50 K HN 0.800 nan 8.250 nan 0.000 0.448 51 Y N -1.225 119.202 120.300 0.212 0.000 2.644 51 Y HA 0.543 5.093 4.550 0.000 0.000 0.338 51 Y C -1.303 174.654 175.900 0.096 0.000 1.119 51 Y CA -1.428 56.773 58.100 0.170 0.000 1.060 51 Y CB 1.306 39.928 38.460 0.270 0.000 1.294 51 Y HN 0.338 nan 8.280 nan 0.000 0.472 52 K N 2.597 123.091 120.400 0.156 0.000 2.507 52 K HA 0.516 4.836 4.320 0.000 0.000 0.252 52 K C -1.895 174.800 176.600 0.158 0.000 0.943 52 K CA -0.571 55.758 56.287 0.069 0.000 0.808 52 K CB 1.263 33.787 32.500 0.040 0.000 1.142 52 K HN 0.912 nan 8.250 nan 0.000 0.426 53 L N 4.022 125.348 121.223 0.171 0.000 2.360 53 L HA 0.268 4.608 4.340 0.000 0.000 0.276 53 L C 0.263 177.155 176.870 0.037 0.000 1.121 53 L CA -0.186 54.722 54.840 0.113 0.000 0.845 53 L CB 1.091 43.210 42.059 0.099 0.000 1.143 53 L HN 0.750 nan 8.230 nan 0.000 0.452 54 T N 0.983 115.520 114.554 -0.029 0.000 2.861 54 T HA 0.554 4.904 4.350 0.000 0.000 0.287 54 T C -0.355 174.281 174.700 -0.106 0.000 1.003 54 T CA -0.869 61.209 62.100 -0.037 0.000 0.977 54 T CB 1.744 70.607 68.868 -0.008 0.000 0.996 54 T HN 0.145 nan 8.240 nan 0.000 0.448 55 I N 3.438 123.943 120.570 -0.108 0.000 2.416 55 I HA 0.190 4.360 4.170 0.000 0.000 0.288 55 I C 1.172 177.238 176.117 -0.084 0.000 1.051 55 I CA -0.970 60.250 61.300 -0.132 0.000 1.375 55 I CB 1.047 38.979 38.000 -0.112 0.000 1.407 55 I HN 0.680 nan 8.210 nan 0.000 0.516 56 V N 7.848 127.701 119.914 -0.101 0.000 2.678 56 V HA -0.047 4.073 4.120 0.000 0.000 0.304 56 V C 1.686 177.752 176.094 -0.047 0.000 1.086 56 V CA 1.079 63.334 62.300 -0.075 0.000 1.246 56 V CB 0.879 32.640 31.823 -0.104 0.000 0.861 56 V HN 1.051 nan 8.190 nan 0.000 0.491 57 G N 5.087 113.874 108.800 -0.022 0.000 2.476 57 G HA2 -0.272 3.689 3.960 0.000 0.000 0.218 57 G HA3 -0.272 3.689 3.960 0.000 0.000 0.218 57 G C 0.829 175.726 174.900 -0.005 0.000 1.164 57 G CA 1.013 46.109 45.100 -0.008 0.000 0.768 57 G HN 1.049 nan 8.290 nan 0.000 0.560 58 D N -0.893 119.506 120.400 -0.001 0.000 2.340 58 D HA 0.254 4.895 4.640 0.000 0.000 0.217 58 D C 1.636 177.934 176.300 -0.002 0.000 1.081 58 D CA 0.359 54.363 54.000 0.006 0.000 0.842 58 D CB -0.624 40.189 40.800 0.023 0.000 0.934 58 D HN 0.505 nan 8.370 nan 0.000 0.511 59 G N 0.378 109.160 108.800 -0.031 0.000 2.203 59 G HA2 -0.346 3.614 3.960 0.000 0.000 0.263 59 G HA3 -0.346 3.614 3.960 0.000 0.000 0.263 59 G C 0.073 174.934 174.900 -0.065 0.000 1.012 59 G CA 0.607 45.674 45.100 -0.055 0.000 0.749 59 G HN 0.493 nan 8.290 nan 0.000 0.512 60 K N -1.776 118.594 120.400 -0.051 0.000 2.221 60 K HA 0.611 4.931 4.320 0.000 0.000 0.243 60 K C 0.624 177.186 176.600 -0.064 0.000 0.968 60 K CA -1.078 55.213 56.287 0.006 0.000 0.846 60 K CB 1.118 33.669 32.500 0.084 0.000 1.141 60 K HN -0.004 nan 8.250 nan 0.000 0.434 61 Y N 0.389 120.721 120.300 0.054 0.000 2.176 61 Y HA 0.105 4.655 4.550 0.000 0.000 0.291 61 Y C 1.121 177.077 175.900 0.094 0.000 1.122 61 Y CA 0.993 59.124 58.100 0.053 0.000 1.128 61 Y CB 0.489 38.979 38.460 0.050 0.000 1.005 61 Y HN 0.779 nan 8.280 nan 0.000 0.509 62 G N -0.760 108.220 108.800 0.299 0.000 2.196 62 G HA2 0.499 4.460 3.960 0.000 0.000 0.215 62 G HA3 0.499 4.460 3.960 0.000 0.000 0.215 62 G C -1.750 173.369 174.900 0.365 0.000 1.640 62 G CA -0.446 44.844 45.100 0.316 0.000 0.946 62 G HN 0.439 nan 8.290 nan 0.000 0.710 63 A N 2.321 125.321 122.820 0.300 0.000 2.606 63 A HA 0.931 5.251 4.320 0.000 0.000 0.293 63 A C -0.389 177.020 177.584 -0.291 0.000 1.082 63 A CA -0.788 51.288 52.037 0.065 0.000 0.685 63 A CB 1.837 20.846 19.000 0.015 0.000 1.284 63 A HN 1.035 nan 8.150 nan 0.000 0.408 64 R N 1.327 121.335 120.500 -0.820 0.000 2.265 64 R HA 0.245 4.586 4.340 0.000 0.000 0.319 64 R C -1.046 174.966 176.300 -0.480 0.000 1.006 64 R CA -0.509 54.953 56.100 -1.064 0.000 0.880 64 R CB 0.799 30.096 30.300 -1.672 0.000 1.077 64 R HN 0.836 nan 8.270 nan 0.000 0.454 65 D N 3.597 123.806 120.400 -0.318 0.000 2.382 65 D HA -0.006 4.634 4.640 0.000 0.000 0.259 65 D C 0.839 177.042 176.300 -0.162 0.000 1.224 65 D CA 0.253 54.148 54.000 -0.174 0.000 0.894 65 D CB 1.424 42.161 40.800 -0.105 0.000 1.127 65 D HN 0.692 nan 8.370 nan 0.000 0.487 66 A N 4.846 127.590 122.820 -0.126 0.000 1.948 66 A HA -0.223 4.097 4.320 0.000 0.000 0.220 66 A C 1.682 179.226 177.584 -0.067 0.000 1.177 66 A CA 1.472 53.452 52.037 -0.095 0.000 0.636 66 A CB -0.033 18.928 19.000 -0.065 0.000 0.815 66 A HN 0.650 nan 8.150 nan 0.000 0.449 67 D N -1.050 119.318 120.400 -0.054 0.000 2.149 67 D HA -0.081 4.559 4.640 0.000 0.000 0.206 67 D C 2.178 178.457 176.300 -0.034 0.000 0.967 67 D CA 2.057 56.035 54.000 -0.037 0.000 0.848 67 D CB -0.548 40.236 40.800 -0.028 0.000 0.998 67 D HN 0.635 nan 8.370 nan 0.000 0.474 68 T N -1.865 112.663 114.554 -0.042 0.000 3.057 68 T HA 0.037 4.387 4.350 0.000 0.000 0.254 68 T C 0.867 175.550 174.700 -0.028 0.000 1.094 68 T CA 0.036 62.117 62.100 -0.030 0.000 1.088 68 T CB 0.357 69.208 68.868 -0.029 0.000 0.934 68 T HN -0.160 nan 8.240 nan 0.000 0.497 69 K N 0.526 120.886 120.400 -0.065 0.000 3.339 69 K HA -0.107 4.214 4.320 0.000 0.000 0.299 69 K C -0.272 176.296 176.600 -0.054 0.000 1.270 69 K CA 0.386 56.624 56.287 -0.082 0.000 0.875 69 K CB -2.676 29.818 32.500 -0.010 0.000 1.298 69 K HN 0.584 nan 8.250 nan 0.000 0.485 70 I N 0.502 121.045 120.570 -0.045 0.000 2.353 70 I HA 0.208 4.378 4.170 0.000 0.000 0.293 70 I C 0.534 176.680 176.117 0.050 0.000 0.992 70 I CA -0.729 60.628 61.300 0.094 0.000 1.268 70 I CB 0.558 38.586 38.000 0.047 0.000 1.387 70 I HN -0.037 nan 8.210 nan 0.000 0.478 71 W N 6.203 127.665 121.300 0.269 0.000 2.287 71 W HA 0.204 4.864 4.660 0.000 0.000 0.313 71 W C 0.472 177.113 176.519 0.203 0.000 1.267 71 W CA -0.105 57.345 57.345 0.176 0.000 1.201 71 W CB 0.589 30.083 29.460 0.057 0.000 1.196 71 W HN 0.522 nan 8.180 nan 0.000 0.536 72 N N 1.607 120.506 118.700 0.332 0.000 2.725 72 N HA 0.787 5.527 4.740 0.000 0.000 0.312 72 N C 0.644 176.286 175.510 0.219 0.000 1.295 72 N CA 0.038 53.224 53.050 0.226 0.000 0.914 72 N CB -0.131 38.432 38.487 0.127 0.000 1.177 72 N HN 0.671 nan 8.380 nan 0.000 0.601 73 G N -0.744 108.137 108.800 0.136 0.000 2.601 73 G HA2 -0.319 3.642 3.960 0.000 0.000 0.261 73 G HA3 -0.319 3.642 3.960 0.000 0.000 0.261 73 G C 0.638 175.575 174.900 0.061 0.000 1.289 73 G CA 0.592 45.745 45.100 0.090 0.000 0.920 73 G HN 0.674 nan 8.290 nan 0.000 0.571 74 M N -0.625 118.982 119.600 0.013 0.000 2.175 74 M HA -0.080 4.400 4.480 0.000 0.000 0.264 74 M C 2.794 179.077 176.300 -0.029 0.000 1.063 74 M CA 1.858 57.142 55.300 -0.026 0.000 1.119 74 M CB -0.517 32.045 32.600 -0.062 0.000 1.377 74 M HN 0.367 nan 8.290 nan 0.000 0.415 75 V N 0.412 120.329 119.914 0.006 0.000 2.287 75 V HA -0.217 3.903 4.120 0.000 0.000 0.248 75 V C 2.600 178.622 176.094 -0.120 0.000 1.053 75 V CA 2.265 64.505 62.300 -0.100 0.000 1.027 75 V CB -1.659 30.133 31.823 -0.052 0.000 0.646 75 V HN 0.628 nan 8.190 nan 0.000 0.447 76 G N -0.494 108.354 108.800 0.081 0.000 2.440 76 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 76 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 76 G C 1.428 176.387 174.900 0.098 0.000 1.154 76 G CA 0.846 46.044 45.100 0.163 0.000 0.767 76 G HN 0.594 nan 8.290 nan 0.000 0.552 77 E N 0.053 120.290 120.200 0.063 0.000 2.204 77 E HA -0.034 4.316 4.350 0.000 0.000 0.195 77 E C 2.504 179.081 176.600 -0.038 0.000 0.990 77 E CA 0.432 56.856 56.400 0.040 0.000 0.821 77 E CB -0.122 29.583 29.700 0.009 0.000 0.750 77 E HN 0.437 nan 8.360 nan 0.000 0.477 78 L N 0.248 121.398 121.223 -0.122 0.000 2.068 78 L HA -0.102 4.238 4.340 0.000 0.000 0.204 78 L C 2.492 179.217 176.870 -0.241 0.000 1.076 78 L CA 0.436 55.168 54.840 -0.180 0.000 0.753 78 L CB -0.363 41.555 42.059 -0.234 0.000 0.910 78 L HN -0.008 nan 8.230 nan 0.000 0.439 79 V N -0.713 118.977 119.914 -0.373 0.000 2.332 79 V HA -0.305 3.815 4.120 0.000 0.000 0.248 79 V C 1.864 177.636 176.094 -0.537 0.000 1.055 79 V CA 1.872 63.835 62.300 -0.562 0.000 1.038 79 V CB -0.638 30.664 31.823 -0.868 0.000 0.651 79 V HN 0.371 nan 8.190 nan 0.000 0.450 80 Y N 0.196 120.474 120.300 -0.037 0.000 2.461 80 Y HA 0.456 5.006 4.550 0.000 0.000 0.277 80 Y C 1.819 177.702 175.900 -0.028 0.000 1.182 80 Y CA 0.037 58.127 58.100 -0.016 0.000 1.276 80 Y CB -0.360 38.106 38.460 0.010 0.000 1.087 80 Y HN 0.315 nan 8.280 nan 0.000 0.519 81 G N 0.328 109.137 108.800 0.016 0.000 2.160 81 G HA2 -0.301 3.659 3.960 0.000 0.000 0.251 81 G HA3 -0.301 3.659 3.960 0.000 0.000 0.251 81 G C 1.247 176.154 174.900 0.011 0.000 1.008 81 G CA 0.477 45.575 45.100 -0.003 0.000 0.724 81 G HN 0.299 nan 8.290 nan 0.000 0.514 82 K N -0.469 119.949 120.400 0.029 0.000 2.305 82 K HA 0.451 4.771 4.320 0.000 0.000 0.199 82 K C 1.211 177.807 176.600 -0.007 0.000 1.047 82 K CA 1.250 57.551 56.287 0.023 0.000 0.976 82 K CB 0.334 32.861 32.500 0.045 0.000 0.765 82 K HN 1.081 nan 8.250 nan 0.000 0.474 83 A N 0.874 123.677 122.820 -0.029 0.000 2.515 83 A HA 0.425 4.745 4.320 0.000 0.000 0.296 83 A C -0.476 177.061 177.584 -0.078 0.000 1.094 83 A CA -0.677 51.331 52.037 -0.050 0.000 0.718 83 A CB 1.300 20.267 19.000 -0.054 0.000 1.307 83 A HN -0.079 nan 8.150 nan 0.000 0.408 84 D N -0.098 120.246 120.400 -0.094 0.000 2.355 84 D HA 0.221 4.861 4.640 0.000 0.000 0.206 84 D C 0.066 176.276 176.300 -0.151 0.000 1.010 84 D CA 1.093 55.017 54.000 -0.128 0.000 0.875 84 D CB 0.817 41.524 40.800 -0.154 0.000 0.966 84 D HN 0.475 nan 8.370 nan 0.000 0.512 85 I N -0.332 120.157 120.570 -0.135 0.000 2.828 85 I HA 0.425 4.596 4.170 0.000 0.000 0.295 85 I C -2.083 173.973 176.117 -0.102 0.000 1.459 85 I CA -0.812 60.410 61.300 -0.130 0.000 1.015 85 I CB 2.094 40.010 38.000 -0.140 0.000 1.345 85 I HN -0.201 nan 8.210 nan 0.000 0.449 86 A N 7.765 130.527 122.820 -0.095 0.000 2.304 86 A HA 0.791 5.111 4.320 0.000 0.000 0.314 86 A C -1.059 176.506 177.584 -0.033 0.000 1.187 86 A CA -0.425 51.569 52.037 -0.072 0.000 0.810 86 A CB 0.694 19.647 19.000 -0.078 0.000 1.183 86 A HN 0.554 nan 8.150 nan 0.000 0.487 87 I N 2.634 123.174 120.570 -0.049 0.000 2.464 87 I HA 0.593 4.764 4.170 0.000 0.000 0.277 87 I C 0.231 176.315 176.117 -0.055 0.000 1.040 87 I CA 0.076 61.344 61.300 -0.053 0.000 1.153 87 I CB 1.120 39.054 38.000 -0.109 0.000 1.274 87 I HN 0.796 nan 8.210 nan 0.000 0.469 88 A N 7.592 130.418 122.820 0.008 0.000 2.536 88 A HA 0.711 5.032 4.320 0.000 0.000 0.293 88 A C -2.798 174.735 177.584 -0.084 0.000 1.119 88 A CA -0.932 51.069 52.037 -0.060 0.000 0.654 88 A CB 1.303 20.233 19.000 -0.117 0.000 1.291 88 A HN 0.332 nan 8.150 nan 0.000 0.439 89 P HA 0.269 nan 4.420 nan 0.000 0.235 89 P C -0.881 175.937 177.300 -0.802 0.000 1.765 89 P CA 0.241 62.582 63.100 -1.265 0.000 1.034 89 P CB -0.391 30.295 31.700 -1.690 0.000 1.984 90 L N 2.394 123.453 121.223 -0.273 0.000 2.265 90 L HA 0.333 4.673 4.340 0.000 0.000 0.289 90 L C 0.103 177.055 176.870 0.136 0.000 1.033 90 L CA 0.010 54.904 54.840 0.090 0.000 0.814 90 L CB 0.939 43.154 42.059 0.260 0.000 1.203 90 L HN -0.035 nan 8.230 nan 0.000 0.423 91 T N 6.283 120.904 114.554 0.113 0.000 2.888 91 T HA 0.300 4.650 4.350 0.000 0.000 0.301 91 T C 0.555 175.077 174.700 -0.298 0.000 1.001 91 T CA 0.087 62.188 62.100 0.001 0.000 1.147 91 T CB 0.004 68.855 68.868 -0.029 0.000 0.931 91 T HN 0.397 nan 8.240 nan 0.000 0.541 92 I N 4.520 124.747 120.570 -0.573 0.000 2.436 92 I HA 0.211 4.381 4.170 0.000 0.000 0.289 92 I C 1.130 176.950 176.117 -0.496 0.000 1.083 92 I CA -0.108 60.563 61.300 -1.048 0.000 1.372 92 I CB 0.100 37.604 38.000 -0.828 0.000 1.408 92 I HN 0.718 nan 8.210 nan 0.000 0.516 93 T N 2.754 117.105 114.554 -0.339 0.000 2.901 93 T HA 0.333 4.683 4.350 0.000 0.000 0.293 93 T C 0.486 175.176 174.700 -0.016 0.000 1.084 93 T CA -0.888 61.147 62.100 -0.108 0.000 1.008 93 T CB 1.898 70.759 68.868 -0.012 0.000 1.170 93 T HN 0.355 nan 8.240 nan 0.000 0.509 94 L N 2.480 123.705 121.223 0.004 0.000 1.994 94 L HA -0.018 4.322 4.340 0.000 0.000 0.208 94 L C 2.711 179.630 176.870 0.082 0.000 1.071 94 L CA 2.626 57.486 54.840 0.033 0.000 0.745 94 L CB -1.076 40.994 42.059 0.018 0.000 0.892 94 L HN 0.788 nan 8.230 nan 0.000 0.431 95 V N -2.159 117.826 119.914 0.118 0.000 2.469 95 V HA -0.254 3.866 4.120 0.000 0.000 0.251 95 V C 2.560 178.791 176.094 0.229 0.000 1.064 95 V CA 2.052 64.477 62.300 0.208 0.000 1.066 95 V CB -1.141 30.844 31.823 0.270 0.000 0.667 95 V HN 0.495 nan 8.190 nan 0.000 0.461 96 R N 0.191 120.802 120.500 0.185 0.000 2.093 96 R HA -0.029 4.311 4.340 0.000 0.000 0.224 96 R C 2.377 178.711 176.300 0.057 0.000 1.101 96 R CA 1.262 57.397 56.100 0.058 0.000 0.979 96 R CB -0.322 30.146 30.300 0.280 0.000 0.877 96 R HN 0.555 nan 8.270 nan 0.000 0.441 97 E N 1.410 121.723 120.200 0.188 0.000 2.265 97 E HA -0.171 4.179 4.350 0.000 0.000 0.196 97 E C 1.149 177.768 176.600 0.031 0.000 0.996 97 E CA 1.238 57.735 56.400 0.161 0.000 0.832 97 E CB 0.117 29.905 29.700 0.146 0.000 0.756 97 E HN 0.328 nan 8.360 nan 0.000 0.491 98 E N -0.877 119.334 120.200 0.019 0.000 2.358 98 E HA -0.080 4.270 4.350 0.000 0.000 0.195 98 E C 1.614 178.177 176.600 -0.062 0.000 1.010 98 E CA 1.123 57.525 56.400 0.003 0.000 0.856 98 E CB 0.392 30.124 29.700 0.054 0.000 0.795 98 E HN 0.359 nan 8.360 nan 0.000 0.504 99 V N -1.761 118.050 119.914 -0.173 0.000 3.612 99 V HA 0.287 4.407 4.120 0.000 0.000 0.268 99 V C 0.693 176.577 176.094 -0.350 0.000 1.365 99 V CA -0.359 61.762 62.300 -0.298 0.000 1.044 99 V CB -0.249 31.245 31.823 -0.549 0.000 0.820 99 V HN 0.125 nan 8.190 nan 0.000 0.444 100 I N -2.971 117.395 120.570 -0.340 0.000 3.279 100 I HA 0.750 4.920 4.170 0.000 0.000 0.315 100 I C -1.647 174.283 176.117 -0.312 0.000 1.187 100 I CA -0.807 60.270 61.300 -0.372 0.000 0.953 100 I CB 2.254 39.940 38.000 -0.523 0.000 1.279 100 I HN -0.199 nan 8.210 nan 0.000 0.465 101 D N 1.571 121.780 120.400 -0.319 0.000 2.198 101 D HA 0.577 5.218 4.640 0.000 0.000 0.247 101 D C -1.393 174.726 176.300 -0.303 0.000 1.010 101 D CA 0.215 54.096 54.000 -0.199 0.000 0.880 101 D CB 2.108 42.838 40.800 -0.117 0.000 1.209 101 D HN 0.295 nan 8.370 nan 0.000 0.451 102 F N 0.404 120.334 119.950 -0.033 0.000 2.532 102 F HA 0.242 4.769 4.527 0.000 0.000 0.321 102 F C 1.001 176.807 175.800 0.010 0.000 1.089 102 F CA -0.775 57.220 58.000 -0.008 0.000 0.926 102 F CB 1.626 40.619 39.000 -0.012 0.000 1.168 102 F HN 0.139 nan 8.300 nan 0.000 0.459 103 S N 2.232 118.088 115.700 0.260 0.000 2.634 103 S HA 0.429 4.899 4.470 0.000 0.000 0.261 103 S C -0.054 174.642 174.600 0.159 0.000 1.271 103 S CA -1.013 57.291 58.200 0.172 0.000 0.985 103 S CB 0.669 63.974 63.200 0.175 0.000 0.968 103 S HN 0.381 nan 8.310 nan 0.000 0.568 104 K N 1.839 122.302 120.400 0.105 0.000 2.336 104 K HA 0.266 4.587 4.320 0.000 0.000 0.262 104 K C -2.297 174.346 176.600 0.073 0.000 0.992 104 K CA -1.819 54.505 56.287 0.061 0.000 0.927 104 K CB -0.472 32.054 32.500 0.043 0.000 0.956 104 K HN 0.547 nan 8.250 nan 0.000 0.495 105 P HA -0.042 nan 4.420 nan 0.000 0.265 105 P C 0.134 177.452 177.300 0.030 0.000 1.193 105 P CA 0.199 63.256 63.100 -0.072 0.000 0.765 105 P CB 0.130 31.731 31.700 -0.164 0.000 0.823 106 F N 1.070 121.075 119.950 0.091 0.000 2.721 106 F HA 0.509 5.036 4.527 0.000 0.000 0.301 106 F C 0.516 176.395 175.800 0.131 0.000 1.096 106 F CA -0.493 57.584 58.000 0.127 0.000 1.308 106 F CB 0.181 39.293 39.000 0.186 0.000 1.086 106 F HN 0.133 nan 8.300 nan 0.000 0.587 107 M N 0.568 120.036 119.600 -0.221 0.000 2.414 107 M HA 0.506 4.986 4.480 0.000 0.000 0.287 107 M C -1.666 174.413 176.300 -0.368 0.000 1.181 107 M CA -0.291 54.893 55.300 -0.193 0.000 0.933 107 M CB 2.101 34.631 32.600 -0.117 0.000 1.732 107 M HN -0.112 nan 8.290 nan 0.000 0.486 108 S N 5.132 120.658 115.700 -0.291 0.000 2.509 108 S HA 0.913 5.383 4.470 0.000 0.000 0.297 108 S C -0.977 173.412 174.600 -0.351 0.000 1.118 108 S CA -0.787 57.227 58.200 -0.310 0.000 1.074 108 S CB 1.557 64.639 63.200 -0.198 0.000 1.038 108 S HN 0.605 nan 8.310 nan 0.000 0.498 109 L N -0.540 120.453 121.223 -0.382 0.000 2.947 109 L HA 1.023 5.363 4.340 0.000 0.000 0.272 109 L C -0.458 176.233 176.870 -0.298 0.000 1.071 109 L CA -0.794 53.843 54.840 -0.338 0.000 0.987 109 L CB 0.817 42.615 42.059 -0.434 0.000 1.577 109 L HN 0.804 nan 8.230 nan 0.000 0.373 110 G N -0.329 108.317 108.800 -0.257 0.000 2.646 110 G HA2 0.588 4.548 3.960 0.000 0.000 0.291 110 G HA3 0.588 4.548 3.960 0.000 0.000 0.291 110 G C -1.401 173.343 174.900 -0.261 0.000 1.445 110 G CA -0.801 44.135 45.100 -0.272 0.000 0.814 110 G HN 0.637 nan 8.290 nan 0.000 0.495 111 I N 1.506 121.857 120.570 -0.364 0.000 2.692 111 I HA 0.342 4.512 4.170 0.000 0.000 0.284 111 I C 0.905 176.897 176.117 -0.209 0.000 1.159 111 I CA 0.321 61.424 61.300 -0.327 0.000 1.423 111 I CB 1.193 38.860 38.000 -0.555 0.000 1.380 111 I HN 0.620 nan 8.210 nan 0.000 0.580 112 S N 6.147 121.776 115.700 -0.118 0.000 2.697 112 S HA 0.707 5.177 4.470 0.000 0.000 0.289 112 S C -0.766 173.814 174.600 -0.033 0.000 1.149 112 S CA -0.976 57.189 58.200 -0.058 0.000 0.850 112 S CB 1.823 65.009 63.200 -0.023 0.000 1.151 112 S HN 0.399 nan 8.310 nan 0.000 0.491 113 I N 1.489 122.053 120.570 -0.010 0.000 2.377 113 I HA 0.423 4.593 4.170 0.000 0.000 0.293 113 I C -0.380 175.753 176.117 0.027 0.000 0.987 113 I CA -0.546 60.749 61.300 -0.008 0.000 1.185 113 I CB 1.761 39.749 38.000 -0.020 0.000 1.341 113 I HN 0.641 nan 8.210 nan 0.000 0.455 114 M N 8.483 128.116 119.600 0.055 0.000 2.227 114 M HA 0.630 5.111 4.480 0.000 0.000 0.335 114 M C -1.247 175.107 176.300 0.089 0.000 1.053 114 M CA -0.539 54.824 55.300 0.104 0.000 0.973 114 M CB 1.546 34.263 32.600 0.196 0.000 1.623 114 M HN 0.618 nan 8.290 nan 0.000 0.434 115 I N 1.242 121.855 120.570 0.072 0.000 2.892 115 I HA 0.570 4.740 4.170 0.000 0.000 0.306 115 I C 0.237 176.396 176.117 0.070 0.000 1.078 115 I CA -1.030 60.305 61.300 0.059 0.000 1.032 115 I CB 1.833 39.853 38.000 0.032 0.000 1.229 115 I HN 0.710 nan 8.210 nan 0.000 0.435 116 K N 3.268 123.711 120.400 0.071 0.000 1.974 116 K HA 0.018 4.339 4.320 0.000 0.000 0.229 116 K C -0.222 176.408 176.600 0.050 0.000 1.038 116 K CA 1.881 58.207 56.287 0.066 0.000 1.034 116 K CB -0.046 32.491 32.500 0.062 0.000 0.742 116 K HN 0.764 nan 8.250 nan 0.000 0.446 117 K N -3.171 117.253 120.400 0.041 0.000 2.661 117 K HA 0.266 4.586 4.320 0.000 0.000 0.288 117 K C -0.754 175.863 176.600 0.028 0.000 1.133 117 K CA 0.242 56.549 56.287 0.033 0.000 1.061 117 K CB 0.708 33.227 32.500 0.031 0.000 1.400 117 K HN 0.625 nan 8.250 nan 0.000 0.427 118 G N 1.346 110.159 108.800 0.023 0.000 2.194 118 G HA2 -0.241 3.719 3.960 0.000 0.000 0.236 118 G HA3 -0.241 3.719 3.960 0.000 0.000 0.236 118 G C 0.053 174.964 174.900 0.018 0.000 0.987 118 G CA 0.228 45.340 45.100 0.019 0.000 0.635 118 G HN 0.503 nan 8.290 nan 0.000 0.520 119 T N 3.084 117.651 114.554 0.022 0.000 2.853 119 T HA 0.427 4.777 4.350 0.000 0.000 0.298 119 T C -1.763 172.942 174.700 0.010 0.000 0.978 119 T CA 0.042 62.154 62.100 0.019 0.000 1.152 119 T CB 1.334 70.216 68.868 0.023 0.000 0.914 119 T HN 0.073 nan 8.240 nan 0.000 0.539 120 P HA 0.245 nan 4.420 nan 0.000 0.238 120 P C -0.787 176.507 177.300 -0.010 0.000 1.714 120 P CA 0.091 63.190 63.100 -0.001 0.000 0.908 120 P CB -0.240 31.460 31.700 -0.000 0.000 1.893 121 I N 0.509 121.072 120.570 -0.012 0.000 2.569 121 I HA 0.311 4.481 4.170 0.000 0.000 0.290 121 I C 0.983 177.089 176.117 -0.018 0.000 1.088 121 I CA -0.698 60.587 61.300 -0.026 0.000 1.047 121 I CB 1.902 39.876 38.000 -0.043 0.000 1.237 121 I HN 0.012 nan 8.210 nan 0.000 0.421 122 E N 3.381 123.570 120.200 -0.019 0.000 2.606 122 E HA 0.403 4.753 4.350 0.000 0.000 0.224 122 E C 0.335 176.931 176.600 -0.006 0.000 0.930 122 E CA 0.575 56.970 56.400 -0.009 0.000 1.125 122 E CB 0.785 30.482 29.700 -0.004 0.000 1.123 122 E HN 0.726 nan 8.360 nan 0.000 0.522 123 S N -3.036 112.655 115.700 -0.015 0.000 2.636 123 S HA 0.692 5.162 4.470 0.000 0.000 0.268 123 S C 1.327 175.922 174.600 -0.009 0.000 1.159 123 S CA 0.096 58.297 58.200 0.002 0.000 0.815 123 S CB 1.015 64.223 63.200 0.012 0.000 1.130 123 S HN 0.909 nan 8.310 nan 0.000 0.471 124 A N 0.588 123.439 122.820 0.053 0.000 1.933 124 A HA -0.019 4.302 4.320 0.000 0.000 0.218 124 A C 1.939 179.540 177.584 0.030 0.000 1.175 124 A CA 1.885 53.972 52.037 0.084 0.000 0.628 124 A CB -1.181 18.030 19.000 0.351 0.000 0.814 124 A HN 0.965 nan 8.150 nan 0.000 0.444 125 E N -0.090 120.127 120.200 0.028 0.000 2.077 125 E HA -0.252 4.098 4.350 0.000 0.000 0.193 125 E C 1.266 177.845 176.600 -0.034 0.000 0.989 125 E CA 1.423 57.820 56.400 -0.005 0.000 0.800 125 E CB -0.145 29.546 29.700 -0.014 0.000 0.746 125 E HN 0.526 nan 8.360 nan 0.000 0.452 126 D N 0.606 120.979 120.400 -0.044 0.000 2.104 126 D HA -0.185 4.455 4.640 0.000 0.000 0.194 126 D C 2.093 178.333 176.300 -0.099 0.000 0.994 126 D CA 0.973 54.938 54.000 -0.058 0.000 0.830 126 D CB -0.312 40.457 40.800 -0.051 0.000 0.959 126 D HN 0.256 nan 8.370 nan 0.000 0.452 127 L N 0.840 121.955 121.223 -0.181 0.000 2.042 127 L HA -0.184 4.156 4.340 0.000 0.000 0.210 127 L C 2.474 179.196 176.870 -0.247 0.000 1.076 127 L CA 1.510 56.137 54.840 -0.355 0.000 0.749 127 L CB -0.567 41.026 42.059 -0.776 0.000 0.893 127 L HN 0.097 nan 8.230 nan 0.000 0.432 128 S N -1.095 114.520 115.700 -0.142 0.000 2.481 128 S HA -0.085 4.385 4.470 0.000 0.000 0.231 128 S C 1.813 176.411 174.600 -0.003 0.000 0.996 128 S CA 0.471 58.669 58.200 -0.002 0.000 0.942 128 S CB -0.127 63.103 63.200 0.051 0.000 0.768 128 S HN 0.293 nan 8.310 nan 0.000 0.520 129 K N 0.694 121.078 120.400 -0.028 0.000 2.365 129 K HA 0.252 4.572 4.320 0.000 0.000 0.197 129 K C 1.293 177.878 176.600 -0.026 0.000 1.042 129 K CA 0.915 57.189 56.287 -0.021 0.000 0.987 129 K CB -0.409 32.077 32.500 -0.022 0.000 0.779 129 K HN 0.751 nan 8.250 nan 0.000 0.484 130 Q N -0.620 119.157 119.800 -0.038 0.000 2.552 130 Q HA 0.634 4.975 4.340 0.000 0.000 0.289 130 Q C 0.699 176.657 176.000 -0.069 0.000 1.097 130 Q CA 0.085 55.863 55.803 -0.040 0.000 0.812 130 Q CB 0.578 nan 28.738 nan 0.000 1.460 130 Q HN 0.250 nan 8.270 nan 0.000 0.452 131 T N -2.072 112.440 114.554 -0.069 0.000 3.087 131 T HA 0.471 4.821 4.350 0.000 0.000 0.283 131 T C 1.415 176.081 174.700 -0.058 0.000 0.956 131 T CA 1.569 63.601 62.100 -0.114 0.000 0.894 131 T CB 0.131 nan 68.868 nan 0.000 1.160 131 T HN 0.965 nan 8.240 nan 0.000 0.532 132 E N 0.753 120.938 120.200 -0.025 0.000 2.208 132 E HA 0.371 4.722 4.350 0.000 0.000 0.193 132 E C 0.752 177.364 176.600 0.020 0.000 0.988 132 E CA 0.466 56.867 56.400 0.001 0.000 0.828 132 E CB -0.311 29.390 29.700 0.003 0.000 0.763 132 E HN 0.786 nan 8.360 nan 0.000 0.478 133 I N 0.461 121.043 120.570 0.020 0.000 2.362 133 I HA 0.576 4.747 4.170 0.000 0.000 0.289 133 I C 0.273 176.446 176.117 0.095 0.000 0.994 133 I CA -1.080 60.256 61.300 0.060 0.000 1.158 133 I CB 1.864 39.893 38.000 0.048 0.000 1.315 133 I HN 0.282 nan 8.210 nan 0.000 0.451 134 A N 6.611 129.513 122.820 0.137 0.000 2.271 134 A HA 0.802 5.123 4.320 0.000 0.000 0.288 134 A C -1.087 176.573 177.584 0.126 0.000 1.094 134 A CA -0.093 52.040 52.037 0.161 0.000 0.828 134 A CB 0.632 19.799 19.000 0.278 0.000 1.091 134 A HN 0.711 nan 8.150 nan 0.000 0.493 135 Y N -2.497 117.827 120.300 0.039 0.000 2.558 135 Y HA 0.716 5.266 4.550 0.000 0.000 0.333 135 Y C -0.066 175.787 175.900 -0.077 0.000 1.125 135 Y CA -0.532 57.408 58.100 -0.266 0.000 1.039 135 Y CB 0.624 38.962 38.460 -0.203 0.000 1.331 135 Y HN 1.115 nan 8.280 nan 0.000 0.456 136 G N 0.104 108.922 108.800 0.030 0.000 2.782 136 G HA2 0.702 4.662 3.960 0.000 0.000 0.304 136 G HA3 0.702 4.662 3.960 0.000 0.000 0.304 136 G C -1.176 173.859 174.900 0.225 0.000 1.315 136 G CA -0.398 44.743 45.100 0.068 0.000 0.791 136 G HN 1.265 nan 8.290 nan 0.000 0.519 137 T N -2.761 112.029 114.554 0.394 0.000 2.696 137 T HA 0.668 5.018 4.350 0.000 0.000 0.291 137 T C -0.668 174.376 174.700 0.572 0.000 1.095 137 T CA -0.573 61.740 62.100 0.354 0.000 1.026 137 T CB 1.399 70.484 68.868 0.362 0.000 1.390 137 T HN 0.966 nan 8.240 nan 0.000 0.513 138 L N 0.713 122.170 121.223 0.390 0.000 2.475 138 L HA 0.624 4.964 4.340 0.000 0.000 0.253 138 L C -0.409 176.621 176.870 0.265 0.000 1.198 138 L CA 0.138 55.200 54.840 0.371 0.000 0.814 138 L CB 0.251 42.473 42.059 0.272 0.000 1.134 138 L HN 0.730 nan 8.230 nan 0.000 0.478 139 D N -0.142 120.380 120.400 0.203 0.000 2.272 139 D HA 0.368 5.008 4.640 0.000 0.000 0.247 139 D C 0.006 176.368 176.300 0.103 0.000 0.990 139 D CA 0.246 54.304 54.000 0.097 0.000 0.931 139 D CB 1.703 42.558 40.800 0.092 0.000 1.195 139 D HN 0.626 nan 8.370 nan 0.000 0.477 140 S N -0.569 115.165 115.700 0.056 0.000 3.473 140 S HA -0.116 4.354 4.470 0.000 0.000 0.339 140 S C 0.451 175.122 174.600 0.118 0.000 1.148 140 S CA 0.865 59.116 58.200 0.085 0.000 0.969 140 S CB -1.258 62.012 63.200 0.117 0.000 0.936 140 S HN 0.693 nan 8.310 nan 0.000 0.530 141 G N 0.434 109.276 108.800 0.069 0.000 2.714 141 G HA2 0.620 4.580 3.960 0.000 0.000 0.292 141 G HA3 0.620 4.580 3.960 0.000 0.000 0.292 141 G C 0.621 175.525 174.900 0.007 0.000 1.308 141 G CA -0.002 45.105 45.100 0.013 0.000 0.964 141 G HN 0.623 nan 8.290 nan 0.000 0.484 142 S N -1.040 114.641 115.700 -0.031 0.000 2.447 142 S HA -0.108 4.362 4.470 0.000 0.000 0.233 142 S C 1.984 176.583 174.600 -0.000 0.000 1.006 142 S CA 1.956 60.145 58.200 -0.017 0.000 0.957 142 S CB -0.376 62.794 63.200 -0.049 0.000 0.773 142 S HN 0.456 nan 8.310 nan 0.000 0.507 143 T N 2.279 116.834 114.554 0.001 0.000 2.737 143 T HA -0.013 4.337 4.350 0.000 0.000 0.265 143 T C 1.755 176.611 174.700 0.260 0.000 1.038 143 T CA 1.507 63.649 62.100 0.070 0.000 1.144 143 T CB -0.283 68.624 68.868 0.065 0.000 0.866 143 T HN 0.544 nan 8.240 nan 0.000 0.434 144 K N 0.767 121.298 120.400 0.219 0.000 2.097 144 K HA -0.161 4.159 4.320 0.000 0.000 0.206 144 K C 2.319 178.969 176.600 0.083 0.000 1.049 144 K CA 1.450 57.893 56.287 0.260 0.000 0.933 144 K CB -0.047 32.512 32.500 0.098 0.000 0.717 144 K HN 0.129 nan 8.250 nan 0.000 0.442 145 E N 0.221 120.421 120.200 -0.000 0.000 2.106 145 E HA -0.183 4.167 4.350 0.000 0.000 0.192 145 E C 1.610 178.119 176.600 -0.151 0.000 0.984 145 E CA 1.077 57.410 56.400 -0.112 0.000 0.806 145 E CB -0.364 29.302 29.700 -0.056 0.000 0.750 145 E HN 0.369 nan 8.360 nan 0.000 0.458 146 F N -0.178 119.638 119.950 -0.223 0.000 2.091 146 F HA -0.215 4.312 4.527 0.000 0.000 0.299 146 F C 1.633 177.180 175.800 -0.422 0.000 1.103 146 F CA 1.683 59.470 58.000 -0.356 0.000 1.228 146 F CB -0.439 38.257 39.000 -0.506 0.000 0.984 146 F HN 0.060 nan 8.300 nan 0.000 0.477 147 F N 0.362 120.207 119.950 -0.176 0.000 2.259 147 F HA -0.006 4.522 4.527 0.001 0.000 0.298 147 F C 2.642 178.028 175.800 -0.689 0.000 1.088 147 F CA 1.426 59.289 58.000 -0.228 0.000 1.358 147 F CB -0.779 38.367 39.000 0.243 0.000 1.040 147 F HN -0.091 nan 8.300 nan 0.000 0.505 148 R N 0.288 120.207 120.500 -0.968 0.000 2.115 148 R HA -0.090 4.251 4.340 0.000 0.000 0.230 148 R C 1.949 177.802 176.300 -0.746 0.000 1.111 148 R CA 1.102 56.273 56.100 -1.547 0.000 0.976 148 R CB 0.047 29.642 30.300 -1.175 0.000 0.870 148 R HN 0.051 nan 8.270 nan 0.000 0.445 149 R N -0.690 119.503 120.500 -0.512 0.000 2.308 149 R HA 0.184 4.524 4.340 0.000 0.000 0.202 149 R C 0.806 176.912 176.300 -0.323 0.000 0.898 149 R CA 0.379 56.275 56.100 -0.340 0.000 1.046 149 R CB 0.155 30.297 30.300 -0.262 0.000 1.026 149 R HN 0.195 nan 8.270 nan 0.000 0.512 150 S N 1.114 116.553 115.700 -0.435 0.000 2.533 150 S HA 0.300 4.770 4.470 0.000 0.000 0.282 150 S C 1.316 175.831 174.600 -0.142 0.000 1.304 150 S CA 0.616 58.593 58.200 -0.372 0.000 1.063 150 S CB 1.055 63.940 63.200 -0.525 0.000 0.881 150 S HN 0.538 nan 8.310 nan 0.000 0.493 151 K N 4.642 124.983 120.400 -0.098 0.000 2.353 151 K HA 0.308 4.628 4.320 0.000 0.000 0.195 151 K C 0.638 177.222 176.600 -0.027 0.000 1.031 151 K CA 0.076 56.337 56.287 -0.043 0.000 1.079 151 K CB -0.199 nan 32.500 nan 0.000 0.857 151 K HN 0.749 nan 8.250 nan 0.000 0.535 152 I N 2.029 122.581 120.570 -0.031 0.000 2.668 152 I HA 0.068 4.239 4.170 0.000 0.000 0.285 152 I C 2.040 178.098 176.117 -0.098 0.000 1.168 152 I CA -0.051 61.186 61.300 -0.105 0.000 1.424 152 I CB 0.143 37.995 38.000 -0.247 0.000 1.377 152 I HN 0.350 nan 8.210 nan 0.000 0.560 153 A N 7.307 130.066 122.820 -0.103 0.000 1.870 153 A HA -0.199 4.121 4.320 0.000 0.000 0.219 153 A C 2.236 179.800 177.584 -0.033 0.000 1.224 153 A CA 2.474 54.480 52.037 -0.051 0.000 0.650 153 A CB -0.879 18.086 19.000 -0.059 0.000 0.836 153 A HN 0.606 nan 8.150 nan 0.000 0.454 154 V N -0.961 118.866 119.914 -0.145 0.000 2.287 154 V HA -0.266 3.855 4.120 0.000 0.000 0.248 154 V C 2.405 178.599 176.094 0.168 0.000 1.053 154 V CA 2.280 64.536 62.300 -0.073 0.000 1.027 154 V CB -1.103 30.587 31.823 -0.221 0.000 0.646 154 V HN 0.547 nan 8.190 nan 0.000 0.447 155 F N 0.673 120.745 119.950 0.203 0.000 2.186 155 F HA -0.088 4.439 4.527 0.000 0.000 0.299 155 F C 2.242 178.260 175.800 0.363 0.000 1.090 155 F CA 1.303 59.512 58.000 0.348 0.000 1.307 155 F CB -1.127 37.981 39.000 0.179 0.000 1.019 155 F HN 0.295 nan 8.300 nan 0.000 0.489 156 D N 0.253 120.876 120.400 0.372 0.000 2.144 156 D HA -0.168 4.472 4.640 0.000 0.000 0.200 156 D C 2.221 178.733 176.300 0.353 0.000 0.978 156 D CA 1.172 55.368 54.000 0.327 0.000 0.833 156 D CB -0.077 40.833 40.800 0.183 0.000 0.961 156 D HN 0.162 nan 8.370 nan 0.000 0.470 157 K N -0.497 120.066 120.400 0.272 0.000 2.057 157 K HA -0.124 4.196 4.320 0.000 0.000 0.207 157 K C 2.154 178.940 176.600 0.309 0.000 1.049 157 K CA 1.075 57.502 56.287 0.233 0.000 0.931 157 K CB -0.068 32.528 32.500 0.160 0.000 0.714 157 K HN 0.197 nan 8.250 nan 0.000 0.440 158 M N -0.379 119.460 119.600 0.398 0.000 2.159 158 M HA -0.203 4.278 4.480 0.000 0.000 0.263 158 M C 2.064 178.635 176.300 0.452 0.000 1.063 158 M CA 1.517 57.111 55.300 0.491 0.000 1.110 158 M CB -0.418 32.465 32.600 0.473 0.000 1.374 158 M HN 0.427 nan 8.290 nan 0.000 0.411 159 W N 1.661 123.129 121.300 0.279 0.000 2.381 159 W HA -0.193 4.467 4.660 0.000 0.000 0.301 159 W C 2.220 178.831 176.519 0.153 0.000 1.205 159 W CA 2.061 59.538 57.345 0.220 0.000 1.285 159 W CB -0.382 29.235 29.460 0.262 0.000 1.133 159 W HN 0.372 nan 8.180 nan 0.000 0.521 160 T N -1.701 112.911 114.554 0.096 0.000 2.849 160 T HA -0.335 4.015 4.350 0.000 0.000 0.270 160 T C 1.549 176.179 174.700 -0.117 0.000 1.066 160 T CA 1.622 63.688 62.100 -0.056 0.000 1.130 160 T CB -1.139 67.781 68.868 0.087 0.000 0.864 160 T HN 0.371 nan 8.240 nan 0.000 0.481 161 Y N 1.751 121.965 120.300 -0.143 0.000 2.177 161 Y HA 0.235 4.786 4.550 0.000 0.000 0.291 161 Y C 2.442 178.140 175.900 -0.337 0.000 1.117 161 Y CA 0.774 58.753 58.100 -0.201 0.000 1.114 161 Y CB -0.430 37.929 38.460 -0.168 0.000 1.017 161 Y HN 0.070 nan 8.280 nan 0.000 0.505 162 M N 0.637 119.774 119.600 -0.770 0.000 2.108 162 M HA -0.224 4.256 4.480 0.000 0.000 0.261 162 M C 2.560 178.396 176.300 -0.775 0.000 1.066 162 M CA 2.254 56.989 55.300 -0.942 0.000 1.107 162 M CB -0.712 31.593 32.600 -0.491 0.000 1.356 162 M HN 0.403 nan 8.290 nan 0.000 0.406 163 R N 0.405 120.418 120.500 -0.812 0.000 2.083 163 R HA -0.087 4.253 4.340 0.000 0.000 0.237 163 R C 1.867 177.929 176.300 -0.396 0.000 1.137 163 R CA 2.338 57.994 56.100 -0.739 0.000 0.951 163 R CB -1.749 27.924 30.300 -1.046 0.000 0.851 163 R HN 0.471 nan 8.270 nan 0.000 0.434 164 S N -0.161 115.303 115.700 -0.393 0.000 2.577 164 S HA 0.518 4.988 4.470 0.000 0.000 0.219 164 S C 0.710 175.130 174.600 -0.301 0.000 0.962 164 S CA -0.001 58.041 58.200 -0.264 0.000 0.921 164 S CB 0.275 63.365 63.200 -0.183 0.000 0.789 164 S HN 0.913 nan 8.310 nan 0.000 0.497 165 A N 2.256 124.779 122.820 -0.494 0.000 2.540 165 A HA 0.318 4.638 4.320 0.000 0.000 0.239 165 A C 0.257 177.666 177.584 -0.291 0.000 1.061 165 A CA 0.353 52.074 52.037 -0.528 0.000 0.758 165 A CB 0.213 18.677 19.000 -0.893 0.000 0.991 165 A HN 0.175 nan 8.150 nan 0.000 0.502 166 E N 2.182 122.268 120.200 -0.190 0.000 2.244 166 E HA 0.457 4.807 4.350 0.000 0.000 0.260 166 E C -2.282 174.269 176.600 -0.082 0.000 0.884 166 E CA -1.275 55.056 56.400 -0.115 0.000 0.777 166 E CB 1.178 30.830 29.700 -0.079 0.000 1.197 166 E HN 0.617 nan 8.360 nan 0.000 0.416 167 P HA 0.134 nan 4.420 nan 0.000 0.277 167 P C -0.248 176.976 177.300 -0.126 0.000 1.276 167 P CA -0.540 62.510 63.100 -0.083 0.000 0.788 167 P CB 0.504 32.164 31.700 -0.066 0.000 1.114 168 S N -0.286 115.354 115.700 -0.100 0.000 2.546 168 S HA 0.038 4.508 4.470 0.000 0.000 0.290 168 S C 1.002 175.491 174.600 -0.185 0.000 1.290 168 S CA -0.371 57.756 58.200 -0.121 0.000 1.069 168 S CB -0.210 63.004 63.200 0.024 0.000 0.846 168 S HN 0.313 nan 8.310 nan 0.000 0.495 169 V N 3.628 123.301 119.914 -0.402 0.000 3.649 169 V HA 0.403 4.523 4.120 0.000 0.000 0.275 169 V C 0.176 176.137 176.094 -0.223 0.000 1.281 169 V CA -0.126 61.996 62.300 -0.297 0.000 1.143 169 V CB -1.266 30.322 31.823 -0.392 0.000 0.892 169 V HN 0.617 nan 8.190 nan 0.000 0.441 170 F N 1.616 121.617 119.950 0.084 0.000 2.371 170 F HA 0.692 5.220 4.527 0.000 0.000 0.329 170 F C 0.322 176.195 175.800 0.121 0.000 1.107 170 F CA -0.906 57.180 58.000 0.143 0.000 1.137 170 F CB 1.496 40.561 39.000 0.107 0.000 1.214 170 F HN 0.028 nan 8.300 nan 0.000 0.536 171 V N -0.663 119.477 119.914 0.377 0.000 2.914 171 V HA 0.569 4.689 4.120 0.000 0.000 0.314 171 V C 0.485 176.704 176.094 0.209 0.000 1.084 171 V CA -0.975 61.454 62.300 0.216 0.000 0.963 171 V CB 1.620 33.527 31.823 0.140 0.000 1.025 171 V HN 0.611 nan 8.190 nan 0.000 0.432 172 R N 0.753 121.335 120.500 0.137 0.000 2.115 172 R HA 0.194 4.534 4.340 0.000 0.000 0.226 172 R C 1.043 177.429 176.300 0.144 0.000 1.100 172 R CA 1.243 57.419 56.100 0.126 0.000 0.980 172 R CB -0.799 29.551 30.300 0.083 0.000 0.875 172 R HN 1.155 nan 8.270 nan 0.000 0.445 173 T N -5.191 109.444 114.554 0.135 0.000 2.864 173 T HA 0.284 4.635 4.350 0.000 0.000 0.299 173 T C 0.963 175.756 174.700 0.156 0.000 1.166 173 T CA -0.273 61.918 62.100 0.152 0.000 1.007 173 T CB 1.923 70.852 68.868 0.103 0.000 1.219 173 T HN -0.034 nan 8.240 nan 0.000 0.506 174 T N 1.380 116.057 114.554 0.205 0.000 2.684 174 T HA -0.082 4.269 4.350 0.000 0.000 0.267 174 T C 2.422 177.171 174.700 0.082 0.000 1.036 174 T CA 1.898 64.134 62.100 0.225 0.000 1.148 174 T CB -0.917 68.114 68.868 0.272 0.000 0.863 174 T HN 0.879 nan 8.240 nan 0.000 0.436 175 A N 1.400 124.267 122.820 0.078 0.000 1.917 175 A HA -0.241 4.079 4.320 0.000 0.000 0.219 175 A C 2.213 179.783 177.584 -0.022 0.000 1.182 175 A CA 2.260 54.319 52.037 0.037 0.000 0.633 175 A CB -0.742 18.285 19.000 0.044 0.000 0.819 175 A HN 0.686 nan 8.150 nan 0.000 0.448 176 E N -0.660 119.521 120.200 -0.031 0.000 2.077 176 E HA -0.093 4.257 4.350 0.000 0.000 0.193 176 E C 2.057 178.548 176.600 -0.181 0.000 0.989 176 E CA 1.109 57.464 56.400 -0.074 0.000 0.800 176 E CB -0.479 29.199 29.700 -0.037 0.000 0.746 176 E HN 0.496 nan 8.360 nan 0.000 0.452 177 G N 0.557 109.168 108.800 -0.315 0.000 2.421 177 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 177 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 177 G C 1.656 176.245 174.900 -0.517 0.000 1.171 177 G CA 0.959 45.601 45.100 -0.763 0.000 0.775 177 G HN 0.236 nan 8.290 nan 0.000 0.543 178 V N 1.638 121.376 119.914 -0.293 0.000 2.343 178 V HA -0.121 3.999 4.120 0.000 0.000 0.247 178 V C 3.329 179.401 176.094 -0.037 0.000 1.051 178 V CA 1.956 64.217 62.300 -0.066 0.000 1.036 178 V CB -0.903 30.935 31.823 0.025 0.000 0.654 178 V HN 0.468 nan 8.190 nan 0.000 0.451 179 A N 0.051 122.834 122.820 -0.061 0.000 1.933 179 A HA -0.268 4.052 4.320 0.000 0.000 0.218 179 A C 2.413 179.961 177.584 -0.061 0.000 1.175 179 A CA 2.113 54.123 52.037 -0.045 0.000 0.628 179 A CB -0.572 18.399 19.000 -0.049 0.000 0.814 179 A HN 0.501 nan 8.150 nan 0.000 0.444 180 R N -0.545 119.882 120.500 -0.122 0.000 2.092 180 R HA -0.061 4.280 4.340 0.000 0.000 0.231 180 R C 1.873 178.162 176.300 -0.020 0.000 1.119 180 R CA 1.525 57.512 56.100 -0.188 0.000 0.970 180 R CB -0.315 29.693 30.300 -0.486 0.000 0.864 180 R HN 0.308 nan 8.270 nan 0.000 0.440 181 V N 0.910 120.903 119.914 0.131 0.000 2.270 181 V HA -0.215 3.905 4.120 0.000 0.000 0.245 181 V C 2.343 178.511 176.094 0.122 0.000 1.043 181 V CA 1.934 64.379 62.300 0.243 0.000 1.014 181 V CB -0.474 31.482 31.823 0.222 0.000 0.645 181 V HN 0.374 nan 8.190 nan 0.000 0.447 182 R N 0.540 121.082 120.500 0.069 0.000 2.105 182 R HA -0.136 4.204 4.340 0.000 0.000 0.239 182 R C 2.175 178.495 176.300 0.033 0.000 1.135 182 R CA 1.838 57.965 56.100 0.045 0.000 0.967 182 R CB -0.345 29.971 30.300 0.027 0.000 0.861 182 R HN 0.551 nan 8.270 nan 0.000 0.442 183 K N 0.096 120.507 120.400 0.019 0.000 2.372 183 K HA 0.173 4.493 4.320 0.000 0.000 0.200 183 K C 1.144 177.751 176.600 0.012 0.000 1.022 183 K CA 0.288 56.580 56.287 0.007 0.000 1.125 183 K CB 0.527 33.020 32.500 -0.013 0.000 0.855 183 K HN 0.017 nan 8.250 nan 0.000 0.524 184 S N 1.091 116.815 115.700 0.039 0.000 2.597 184 S HA 0.145 4.615 4.470 0.000 0.000 0.224 184 S C 0.053 174.690 174.600 0.063 0.000 0.955 184 S CA -0.111 58.122 58.200 0.055 0.000 0.933 184 S CB -0.174 63.092 63.200 0.111 0.000 0.788 184 S HN 0.630 nan 8.310 nan 0.000 0.488 185 K N 0.309 120.738 120.400 0.049 0.000 3.088 185 K HA -0.220 4.100 4.320 0.000 0.000 0.273 185 K C 0.780 177.412 176.600 0.053 0.000 1.111 185 K CA 0.357 56.670 56.287 0.043 0.000 0.803 185 K CB -2.111 30.409 32.500 0.033 0.000 1.226 185 K HN 0.596 nan 8.250 nan 0.000 0.485 186 G N 0.033 108.876 108.800 0.071 0.000 2.143 186 G HA2 -0.311 3.649 3.960 0.000 0.000 0.249 186 G HA3 -0.311 3.649 3.960 0.000 0.000 0.249 186 G C 0.481 175.431 174.900 0.083 0.000 0.981 186 G CA 0.514 45.657 45.100 0.072 0.000 0.665 186 G HN 0.186 nan 8.290 nan 0.000 0.528 187 K N -0.806 119.658 120.400 0.106 0.000 2.387 187 K HA 0.292 4.612 4.320 0.000 0.000 0.198 187 K C -0.194 176.525 176.600 0.200 0.000 1.022 187 K CA -0.174 56.183 56.287 0.117 0.000 1.128 187 K CB 0.291 32.847 32.500 0.093 0.000 0.853 187 K HN 0.596 nan 8.250 nan 0.000 0.523 188 Y N 0.048 120.388 120.300 0.067 0.000 2.396 188 Y HA 0.479 5.029 4.550 0.000 0.000 0.332 188 Y C -1.474 174.501 175.900 0.125 0.000 1.034 188 Y CA -1.280 56.877 58.100 0.096 0.000 1.057 188 Y CB 1.491 39.990 38.460 0.066 0.000 1.220 188 Y HN -0.022 nan 8.280 nan 0.000 0.440 189 A N 4.965 127.524 122.820 -0.435 0.000 2.340 189 A HA 0.668 4.988 4.320 0.000 0.000 0.331 189 A C -2.389 174.948 177.584 -0.412 0.000 1.140 189 A CA -0.561 51.327 52.037 -0.248 0.000 0.801 189 A CB 0.878 19.807 19.000 -0.118 0.000 1.234 189 A HN 0.697 nan 8.150 nan 0.000 0.469 190 Y N 1.518 121.685 120.300 -0.222 0.000 2.364 190 Y HA 0.608 5.159 4.550 0.001 0.000 0.340 190 Y C -0.989 174.920 175.900 0.015 0.000 0.975 190 Y CA -1.189 56.865 58.100 -0.077 0.000 1.089 190 Y CB 1.479 40.018 38.460 0.132 0.000 1.192 190 Y HN 0.560 nan 8.280 nan 0.000 0.454 191 L N 8.036 129.029 121.223 -0.383 0.000 2.257 191 L HA 0.584 4.924 4.340 0.000 0.000 0.290 191 L C -0.638 175.929 176.870 -0.505 0.000 1.044 191 L CA -0.488 54.183 54.840 -0.281 0.000 0.810 191 L CB 0.620 42.634 42.059 -0.075 0.000 1.193 191 L HN 0.658 nan 8.230 nan 0.000 0.425 192 L N -0.073 120.971 121.223 -0.299 0.000 2.502 192 L HA 0.616 4.957 4.340 0.000 0.000 0.253 192 L C -0.881 175.946 176.870 -0.072 0.000 1.070 192 L CA -1.102 53.613 54.840 -0.209 0.000 0.871 192 L CB 1.927 43.903 42.059 -0.139 0.000 1.487 192 L HN 0.356 nan 8.230 nan 0.000 0.408 193 E N 0.932 121.122 120.200 -0.017 0.000 2.376 193 E HA 0.053 4.403 4.350 0.000 0.000 0.266 193 E C 0.960 177.592 176.600 0.053 0.000 1.009 193 E CA 0.478 56.872 56.400 -0.009 0.000 0.902 193 E CB 1.353 31.080 29.700 0.046 0.000 0.972 193 E HN 0.765 nan 8.360 nan 0.000 0.439 194 S N 2.455 118.152 115.700 -0.005 0.000 2.381 194 S HA -0.322 4.148 4.470 0.000 0.000 0.230 194 S C 2.025 176.705 174.600 0.133 0.000 1.052 194 S CA 2.194 60.416 58.200 0.035 0.000 1.068 194 S CB -1.064 62.116 63.200 -0.033 0.000 0.918 194 S HN 0.748 nan 8.310 nan 0.000 0.448 195 T N -0.552 114.090 114.554 0.147 0.000 2.759 195 T HA -0.134 4.216 4.350 0.000 0.000 0.269 195 T C 1.704 176.750 174.700 0.577 0.000 1.042 195 T CA 1.646 63.926 62.100 0.299 0.000 1.140 195 T CB -0.599 68.446 68.868 0.295 0.000 0.864 195 T HN 0.369 nan 8.240 nan 0.000 0.455 196 M N 2.244 122.115 119.600 0.450 0.000 2.099 196 M HA 0.083 4.563 4.480 0.000 0.000 0.262 196 M C 2.043 178.557 176.300 0.358 0.000 1.067 196 M CA 1.339 56.887 55.300 0.412 0.000 1.124 196 M CB -1.114 31.695 32.600 0.348 0.000 1.353 196 M HN 0.183 nan 8.290 nan 0.000 0.410 197 N N 0.582 119.449 118.700 0.278 0.000 2.036 197 N HA -0.208 4.533 4.740 0.000 0.000 0.195 197 N C 1.507 177.160 175.510 0.238 0.000 1.037 197 N CA 2.152 55.336 53.050 0.223 0.000 0.855 197 N CB -0.259 38.322 38.487 0.156 0.000 1.033 197 N HN 0.598 nan 8.380 nan 0.000 0.423 198 E N -1.200 119.176 120.200 0.294 0.000 2.118 198 E HA -0.229 4.121 4.350 0.000 0.000 0.195 198 E C 1.783 178.605 176.600 0.371 0.000 0.992 198 E CA 1.073 57.679 56.400 0.344 0.000 0.804 198 E CB -0.315 29.620 29.700 0.392 0.000 0.741 198 E HN 0.496 nan 8.360 nan 0.000 0.458 199 Y N 1.652 122.105 120.300 0.254 0.000 2.114 199 Y HA -0.215 4.335 4.550 0.000 0.000 0.284 199 Y C 2.021 177.893 175.900 -0.046 0.000 1.143 199 Y CA 1.294 59.331 58.100 -0.105 0.000 1.135 199 Y CB -0.124 38.050 38.460 -0.476 0.000 0.980 199 Y HN -0.059 nan 8.280 nan 0.000 0.499 200 I N 0.962 121.507 120.570 -0.042 0.000 2.264 200 I HA -0.280 3.890 4.170 0.000 0.000 0.248 200 I C 2.372 178.439 176.117 -0.084 0.000 1.111 200 I CA 1.738 62.971 61.300 -0.111 0.000 1.382 200 I CB -1.439 36.609 38.000 0.080 0.000 1.060 200 I HN 0.438 nan 8.210 nan 0.000 0.418 201 E N 0.513 120.721 120.200 0.013 0.000 2.333 201 E HA -0.208 4.142 4.350 0.000 0.000 0.198 201 E C 1.303 177.910 176.600 0.013 0.000 1.007 201 E CA 0.751 57.175 56.400 0.040 0.000 0.845 201 E CB 0.268 30.028 29.700 0.099 0.000 0.766 201 E HN 0.420 nan 8.360 nan 0.000 0.507 202 Q N 0.202 119.975 119.800 -0.044 0.000 2.220 202 Q HA 0.145 4.485 4.340 0.000 0.000 0.205 202 Q C -0.286 175.629 176.000 -0.143 0.000 0.865 202 Q CA 0.113 55.891 55.803 -0.041 0.000 0.960 202 Q CB 0.775 29.532 28.738 0.031 0.000 1.097 202 Q HN 0.011 nan 8.270 nan 0.000 0.493 203 R N 1.585 121.968 120.500 -0.195 0.000 2.514 203 R HA 0.302 4.642 4.340 0.000 0.000 0.301 203 R C 0.233 176.479 176.300 -0.091 0.000 0.962 203 R CA -0.422 55.562 56.100 -0.194 0.000 0.882 203 R CB 1.552 31.668 30.300 -0.306 0.000 1.143 203 R HN 0.135 nan 8.270 nan 0.000 0.452 204 K N 2.671 123.037 120.400 -0.058 0.000 2.276 204 K HA 0.211 4.531 4.320 0.000 0.000 0.259 204 K C -1.548 175.039 176.600 -0.022 0.000 1.001 204 K CA -1.197 55.074 56.287 -0.027 0.000 0.927 204 K CB 0.378 32.870 32.500 -0.014 0.000 0.969 204 K HN 0.236 nan 8.250 nan 0.000 0.490 205 P HA -0.009 nan 4.420 nan 0.000 0.261 205 P C -0.500 176.801 177.300 0.001 0.000 1.297 205 P CA -0.046 63.053 63.100 -0.001 0.000 0.757 205 P CB -0.816 30.887 31.700 0.005 0.000 1.149 206 c N 1.097 119.694 118.600 -0.005 0.000 4.028 206 c HA -0.125 4.445 4.570 0.000 0.000 0.300 206 c C 1.134 175.232 174.090 0.014 0.000 1.399 206 c CA 0.971 57.302 56.329 0.003 0.000 2.051 206 c CB -3.039 39.474 42.510 0.005 0.000 1.318 206 c HN 0.536 nan 8.230 nan 0.000 0.696 207 D N -0.523 119.887 120.400 0.017 0.000 2.440 207 D HA 0.166 4.806 4.640 0.000 0.000 0.216 207 D C 0.521 176.842 176.300 0.036 0.000 1.150 207 D CA 0.735 54.750 54.000 0.025 0.000 0.832 207 D CB 0.123 40.938 40.800 0.024 0.000 0.992 207 D HN 0.703 nan 8.370 nan 0.000 0.502 208 T N -1.986 112.592 114.554 0.040 0.000 2.916 208 T HA 0.742 5.093 4.350 0.000 0.000 0.292 208 T C -0.116 174.618 174.700 0.056 0.000 1.064 208 T CA -0.956 61.178 62.100 0.056 0.000 1.011 208 T CB 2.421 71.332 68.868 0.072 0.000 1.152 208 T HN 0.243 nan 8.240 nan 0.000 0.510 209 M N -0.328 119.310 119.600 0.064 0.000 2.534 209 M HA 0.579 5.059 4.480 0.000 0.000 0.280 209 M C -1.557 174.783 176.300 0.067 0.000 1.217 209 M CA -1.065 54.273 55.300 0.063 0.000 0.893 209 M CB 2.302 34.932 32.600 0.049 0.000 1.730 209 M HN 0.706 nan 8.290 nan 0.000 0.483 210 K N 2.385 122.827 120.400 0.070 0.000 2.234 210 K HA 0.645 4.965 4.320 0.000 0.000 0.282 210 K C -1.143 175.483 176.600 0.043 0.000 1.039 210 K CA -0.603 55.723 56.287 0.064 0.000 0.928 210 K CB 1.180 33.726 32.500 0.076 0.000 1.039 210 K HN 0.701 nan 8.250 nan 0.000 0.470 211 V N 0.694 120.626 119.914 0.031 0.000 2.735 211 V HA 0.864 4.984 4.120 0.000 0.000 0.310 211 V C 0.143 176.246 176.094 0.014 0.000 1.061 211 V CA 0.062 62.374 62.300 0.020 0.000 0.913 211 V CB 0.681 32.511 31.823 0.013 0.000 1.005 211 V HN 1.098 nan 8.190 nan 0.000 0.428 212 G N 2.399 111.207 108.800 0.013 0.000 2.828 212 G HA2 0.338 4.298 3.960 0.000 0.000 0.463 212 G HA3 0.338 4.298 3.960 0.000 0.000 0.463 212 G C 0.186 175.093 174.900 0.011 0.000 1.394 212 G CA -0.033 45.075 45.100 0.014 0.000 0.862 212 G HN 2.065 nan 8.290 nan 0.000 0.540 213 G N -0.616 108.191 108.800 0.012 0.000 2.522 213 G HA2 0.553 4.513 3.960 0.000 0.000 0.304 213 G HA3 0.553 4.513 3.960 0.000 0.000 0.304 213 G C 0.056 174.951 174.900 -0.009 0.000 1.210 213 G CA -0.219 44.882 45.100 0.002 0.000 0.960 213 G HN 0.844 nan 8.290 nan 0.000 0.497 214 N N -0.731 117.948 118.700 -0.036 0.000 2.508 214 N HA 0.101 4.841 4.740 0.000 0.000 0.264 214 N C 1.023 176.485 175.510 -0.080 0.000 1.216 214 N CA -0.541 52.460 53.050 -0.081 0.000 0.943 214 N CB 1.519 39.938 38.487 -0.114 0.000 1.113 214 N HN 0.140 nan 8.380 nan 0.000 0.447 215 L N 0.495 121.618 121.223 -0.167 0.000 2.418 215 L HA 0.078 4.418 4.340 0.000 0.000 0.218 215 L C 0.541 177.276 176.870 -0.225 0.000 1.125 215 L CA 1.038 55.771 54.840 -0.177 0.000 0.835 215 L CB -0.683 41.080 42.059 -0.493 0.000 0.953 215 L HN 0.680 nan 8.230 nan 0.000 0.454 216 D N -4.143 116.070 120.400 -0.312 0.000 2.779 216 D HA 0.297 4.937 4.640 0.000 0.000 0.331 216 D C -0.912 175.253 176.300 -0.226 0.000 1.331 216 D CA -0.634 53.213 54.000 -0.256 0.000 0.866 216 D CB 0.908 41.452 40.800 -0.427 0.000 1.409 216 D HN -0.274 nan 8.370 nan 0.000 0.486 217 S N -1.030 114.561 115.700 -0.181 0.000 2.521 217 S HA 0.796 5.267 4.470 0.000 0.000 0.295 217 S C -0.751 173.730 174.600 -0.198 0.000 1.098 217 S CA -0.834 57.259 58.200 -0.178 0.000 0.999 217 S CB 1.436 64.560 63.200 -0.126 0.000 1.034 217 S HN 0.613 nan 8.310 nan 0.000 0.483 218 K N 0.452 120.705 120.400 -0.244 0.000 2.499 218 K HA 0.857 5.177 4.320 0.000 0.000 0.284 218 K C -0.590 175.809 176.600 -0.335 0.000 1.039 218 K CA -1.356 54.771 56.287 -0.266 0.000 0.873 218 K CB 0.754 33.087 32.500 -0.279 0.000 1.545 218 K HN 0.669 nan 8.250 nan 0.000 0.402 219 G N -0.287 108.295 108.800 -0.363 0.000 2.690 219 G HA2 0.565 4.525 3.960 0.000 0.000 0.291 219 G HA3 0.565 4.525 3.960 0.000 0.000 0.291 219 G C -1.966 172.675 174.900 -0.431 0.000 1.403 219 G CA -0.598 44.239 45.100 -0.438 0.000 0.864 219 G HN 0.275 nan 8.290 nan 0.000 0.480 220 Y N -0.299 119.677 120.300 -0.540 0.000 2.334 220 Y HA 0.728 5.278 4.550 0.000 0.000 0.328 220 Y C 0.885 176.363 175.900 -0.704 0.000 1.130 220 Y CA -0.877 56.822 58.100 -0.670 0.000 1.163 220 Y CB 2.142 39.998 38.460 -1.006 0.000 1.207 220 Y HN 0.749 nan 8.280 nan 0.000 0.471 221 G N 1.893 110.665 108.800 -0.046 0.000 2.642 221 G HA2 0.637 4.597 3.960 0.000 0.000 0.293 221 G HA3 0.637 4.597 3.960 0.000 0.000 0.293 221 G C -1.486 173.770 174.900 0.592 0.000 1.341 221 G CA -0.947 44.323 45.100 0.283 0.000 0.916 221 G HN 0.533 nan 8.290 nan 0.000 0.474 222 I N 1.273 122.153 120.570 0.517 0.000 2.371 222 I HA 0.460 4.630 4.170 0.000 0.000 0.290 222 I C 0.728 176.939 176.117 0.156 0.000 1.028 222 I CA -0.329 61.153 61.300 0.303 0.000 1.345 222 I CB 1.545 39.653 38.000 0.181 0.000 1.407 222 I HN 0.522 nan 8.210 nan 0.000 0.501 223 A N 4.906 127.712 122.820 -0.022 0.000 2.325 223 A HA 0.863 5.183 4.320 0.000 0.000 0.333 223 A C -0.166 177.274 177.584 -0.241 0.000 1.155 223 A CA -0.395 51.450 52.037 -0.321 0.000 0.814 223 A CB 1.175 19.795 19.000 -0.633 0.000 1.206 223 A HN 0.717 nan 8.150 nan 0.000 0.482 224 T N -0.052 114.339 114.554 -0.272 0.000 2.903 224 T HA 0.776 5.127 4.350 0.000 0.000 0.299 224 T C -3.183 171.377 174.700 -0.235 0.000 1.093 224 T CA -1.872 60.104 62.100 -0.206 0.000 1.002 224 T CB 1.875 70.657 68.868 -0.143 0.000 1.127 224 T HN 0.447 nan 8.240 nan 0.000 0.488 225 P HA 0.218 nan 4.420 nan 0.000 0.272 225 P C -0.507 176.692 177.300 -0.168 0.000 1.230 225 P CA -0.499 62.478 63.100 -0.205 0.000 0.788 225 P CB 0.684 32.280 31.700 -0.173 0.000 0.949 226 K N 0.526 120.827 120.400 -0.165 0.000 2.436 226 K HA 0.246 4.566 4.320 0.000 0.000 0.275 226 K C 1.287 177.831 176.600 -0.093 0.000 0.999 226 K CA 1.117 57.331 56.287 -0.122 0.000 0.980 226 K CB -0.448 31.984 32.500 -0.114 0.000 0.919 226 K HN 0.846 nan 8.250 nan 0.000 0.484 227 G N 1.390 110.147 108.800 -0.072 0.000 2.159 227 G HA2 -0.299 3.662 3.960 0.000 0.000 0.256 227 G HA3 -0.299 3.662 3.960 0.000 0.000 0.256 227 G C 0.192 175.058 174.900 -0.058 0.000 0.977 227 G CA 0.464 45.531 45.100 -0.056 0.000 0.652 227 G HN 0.613 nan 8.290 nan 0.000 0.531 228 S N 0.277 115.934 115.700 -0.072 0.000 2.562 228 S HA 0.464 4.935 4.470 0.000 0.000 0.281 228 S C 1.866 176.432 174.600 -0.056 0.000 1.333 228 S CA 0.911 59.067 58.200 -0.074 0.000 1.052 228 S CB 0.892 64.034 63.200 -0.096 0.000 0.884 228 S HN 1.503 nan 8.310 nan 0.000 0.506 229 S N 4.523 120.192 115.700 -0.052 0.000 2.561 229 S HA 0.099 4.570 4.470 0.000 0.000 0.225 229 S C 1.422 176.006 174.600 -0.027 0.000 0.977 229 S CA 0.130 58.310 58.200 -0.033 0.000 0.926 229 S CB -0.358 62.825 63.200 -0.028 0.000 0.769 229 S HN 0.728 nan 8.310 nan 0.000 0.533 230 L N 0.756 121.949 121.223 -0.050 0.000 2.354 230 L HA 0.251 4.591 4.340 0.000 0.000 0.212 230 L C 2.784 179.648 176.870 -0.010 0.000 1.091 230 L CA 0.509 55.327 54.840 -0.037 0.000 0.828 230 L CB -0.970 41.020 42.059 -0.115 0.000 0.973 230 L HN 0.486 nan 8.230 nan 0.000 0.461 231 G N 1.037 109.820 108.800 -0.028 0.000 2.631 231 G HA2 -0.444 3.516 3.960 0.000 0.000 0.219 231 G HA3 -0.444 3.516 3.960 0.000 0.000 0.219 231 G C 1.275 176.180 174.900 0.010 0.000 1.214 231 G CA 1.611 46.701 45.100 -0.017 0.000 0.785 231 G HN 0.392 nan 8.290 nan 0.000 0.596 232 N N 1.141 119.848 118.700 0.011 0.000 2.043 232 N HA -0.035 4.705 4.740 0.000 0.000 0.193 232 N C 2.427 177.956 175.510 0.032 0.000 1.037 232 N CA 2.241 55.303 53.050 0.019 0.000 0.851 232 N CB -0.543 37.953 38.487 0.015 0.000 1.027 232 N HN 0.318 nan 8.380 nan 0.000 0.422 233 A N -0.061 122.785 122.820 0.043 0.000 1.908 233 A HA -0.089 4.231 4.320 0.000 0.000 0.218 233 A C 2.477 180.102 177.584 0.070 0.000 1.181 233 A CA 1.750 53.824 52.037 0.062 0.000 0.627 233 A CB -0.994 18.059 19.000 0.090 0.000 0.818 233 A HN 0.209 nan 8.150 nan 0.000 0.445 234 V N 0.795 120.756 119.914 0.079 0.000 2.343 234 V HA -0.263 3.857 4.120 0.000 0.000 0.247 234 V C 2.457 178.587 176.094 0.061 0.000 1.051 234 V CA 2.356 64.706 62.300 0.082 0.000 1.036 234 V CB -1.074 30.796 31.823 0.079 0.000 0.654 234 V HN 0.771 nan 8.190 nan 0.000 0.451 235 N N 0.327 119.059 118.700 0.054 0.000 2.084 235 N HA -0.139 4.601 4.740 0.000 0.000 0.190 235 N C 1.650 177.183 175.510 0.038 0.000 1.030 235 N CA 1.653 54.735 53.050 0.054 0.000 0.849 235 N CB -0.297 38.218 38.487 0.047 0.000 1.012 235 N HN 0.447 nan 8.380 nan 0.000 0.423 236 L N -0.418 120.821 121.223 0.026 0.000 2.201 236 L HA -0.008 4.332 4.340 0.000 0.000 0.212 236 L C 2.374 179.234 176.870 -0.017 0.000 1.105 236 L CA 0.940 55.786 54.840 0.009 0.000 0.775 236 L CB -0.562 41.504 42.059 0.012 0.000 0.913 236 L HN 0.234 nan 8.230 nan 0.000 0.440 237 A N -0.108 122.704 122.820 -0.013 0.000 1.898 237 A HA -0.124 4.196 4.320 0.000 0.000 0.216 237 A C 2.339 179.876 177.584 -0.079 0.000 1.181 237 A CA 1.541 53.536 52.037 -0.070 0.000 0.620 237 A CB -0.718 18.271 19.000 -0.018 0.000 0.819 237 A HN 0.165 nan 8.150 nan 0.000 0.442 238 V N 0.277 120.187 119.914 -0.006 0.000 2.343 238 V HA -0.263 3.857 4.120 0.000 0.000 0.247 238 V C 2.573 178.681 176.094 0.024 0.000 1.051 238 V CA 1.960 64.281 62.300 0.034 0.000 1.036 238 V CB -0.794 31.097 31.823 0.112 0.000 0.654 238 V HN 0.562 nan 8.190 nan 0.000 0.451 239 L N -0.242 120.989 121.223 0.013 0.000 2.046 239 L HA -0.216 4.124 4.340 0.000 0.000 0.208 239 L C 2.594 179.450 176.870 -0.023 0.000 1.077 239 L CA 2.011 56.855 54.840 0.006 0.000 0.747 239 L CB -0.644 41.418 42.059 0.005 0.000 0.896 239 L HN 0.321 nan 8.230 nan 0.000 0.432 240 K N 0.741 121.102 120.400 -0.064 0.000 2.026 240 K HA -0.182 4.138 4.320 0.000 0.000 0.208 240 K C 2.172 178.705 176.600 -0.112 0.000 1.048 240 K CA 1.340 57.564 56.287 -0.104 0.000 0.929 240 K CB -0.108 32.278 32.500 -0.190 0.000 0.713 240 K HN 0.197 nan 8.250 nan 0.000 0.439 241 L N 0.992 122.134 121.223 -0.135 0.000 2.042 241 L HA -0.224 4.117 4.340 0.000 0.000 0.210 241 L C 2.433 179.294 176.870 -0.015 0.000 1.076 241 L CA 1.494 56.281 54.840 -0.089 0.000 0.749 241 L CB -0.689 41.322 42.059 -0.080 0.000 0.893 241 L HN 0.369 nan 8.230 nan 0.000 0.432 242 N N 0.443 119.149 118.700 0.011 0.000 2.084 242 N HA -0.213 4.528 4.740 0.000 0.000 0.190 242 N C 1.733 177.256 175.510 0.022 0.000 1.030 242 N CA 1.501 54.575 53.050 0.040 0.000 0.849 242 N CB 0.010 38.529 38.487 0.053 0.000 1.012 242 N HN 0.277 nan 8.380 nan 0.000 0.423 243 E N -0.457 119.746 120.200 0.005 0.000 2.265 243 E HA -0.153 4.198 4.350 0.000 0.000 0.196 243 E C 1.695 178.297 176.600 0.004 0.000 0.996 243 E CA 0.730 57.132 56.400 0.003 0.000 0.832 243 E CB -0.033 29.665 29.700 -0.004 0.000 0.756 243 E HN 0.598 nan 8.360 nan 0.000 0.491 244 Q N -0.877 118.923 119.800 -0.001 0.000 2.378 244 Q HA 0.030 4.370 4.340 0.000 0.000 0.205 244 Q C 1.215 177.227 176.000 0.019 0.000 0.954 244 Q CA 0.572 56.379 55.803 0.007 0.000 0.901 244 Q CB 0.618 29.357 28.738 0.002 0.000 0.981 244 Q HN 0.392 nan 8.270 nan 0.000 0.483 245 G N 0.838 109.653 108.800 0.025 0.000 2.157 245 G HA2 -0.263 3.697 3.960 0.000 0.000 0.248 245 G HA3 -0.263 3.697 3.960 0.000 0.000 0.248 245 G C 0.556 175.485 174.900 0.048 0.000 0.979 245 G CA 0.267 45.389 45.100 0.037 0.000 0.650 245 G HN 0.356 nan 8.290 nan 0.000 0.529 246 L N 0.423 121.670 121.223 0.041 0.000 2.093 246 L HA 0.124 4.464 4.340 0.000 0.000 0.208 246 L C 2.703 179.611 176.870 0.063 0.000 1.085 246 L CA 2.446 57.312 54.840 0.043 0.000 0.755 246 L CB -0.760 41.313 42.059 0.023 0.000 0.904 246 L HN 0.484 nan 8.230 nan 0.000 0.435 247 L N -0.426 120.848 121.223 0.085 0.000 2.141 247 L HA -0.209 4.132 4.340 0.000 0.000 0.209 247 L C 2.286 179.283 176.870 0.210 0.000 1.094 247 L CA 1.151 56.089 54.840 0.164 0.000 0.763 247 L CB -0.657 41.528 42.059 0.209 0.000 0.908 247 L HN 0.266 nan 8.230 nan 0.000 0.437 248 D N 0.171 120.655 120.400 0.139 0.000 2.149 248 D HA -0.171 4.469 4.640 0.000 0.000 0.201 248 D C 2.087 178.473 176.300 0.143 0.000 0.972 248 D CA 0.935 55.010 54.000 0.125 0.000 0.835 248 D CB 0.046 40.895 40.800 0.081 0.000 0.966 248 D HN 0.277 nan 8.370 nan 0.000 0.476 249 K N 1.062 121.534 120.400 0.119 0.000 2.063 249 K HA -0.113 4.208 4.320 0.000 0.000 0.208 249 K C 2.256 178.947 176.600 0.152 0.000 1.048 249 K CA 0.777 57.129 56.287 0.108 0.000 0.928 249 K CB -0.114 32.430 32.500 0.073 0.000 0.713 249 K HN 0.098 nan 8.250 nan 0.000 0.442 250 L N 0.742 122.080 121.223 0.192 0.000 2.141 250 L HA -0.131 4.209 4.340 0.000 0.000 0.209 250 L C 2.711 179.938 176.870 0.595 0.000 1.094 250 L CA 1.192 56.215 54.840 0.304 0.000 0.763 250 L CB -0.356 41.738 42.059 0.058 0.000 0.908 250 L HN 0.271 nan 8.230 nan 0.000 0.437 251 K N 0.183 120.898 120.400 0.525 0.000 2.103 251 K HA -0.129 4.192 4.320 0.000 0.000 0.204 251 K C 1.915 178.761 176.600 0.410 0.000 1.052 251 K CA 1.000 57.542 56.287 0.425 0.000 0.945 251 K CB 0.118 32.602 32.500 -0.026 0.000 0.722 251 K HN 0.282 nan 8.250 nan 0.000 0.443 252 N N 1.474 120.353 118.700 0.299 0.000 2.084 252 N HA -0.207 4.533 4.740 0.000 0.000 0.190 252 N C 1.655 177.303 175.510 0.230 0.000 1.030 252 N CA 1.166 54.393 53.050 0.296 0.000 0.849 252 N CB -0.183 38.431 38.487 0.211 0.000 1.012 252 N HN 0.283 nan 8.380 nan 0.000 0.423 253 K N 0.148 120.628 120.400 0.132 0.000 2.020 253 K HA -0.163 4.158 4.320 0.000 0.000 0.212 253 K C 1.628 178.102 176.600 -0.211 0.000 1.050 253 K CA 1.534 57.751 56.287 -0.118 0.000 0.929 253 K CB -0.177 32.147 32.500 -0.293 0.000 0.714 253 K HN 0.204 nan 8.250 nan 0.000 0.443 254 W N -1.058 120.394 121.300 0.254 0.000 2.863 254 W HA 0.066 4.726 4.660 0.000 0.000 0.258 254 W C 1.945 178.488 176.519 0.040 0.000 1.298 254 W CA -0.602 56.824 57.345 0.134 0.000 1.451 254 W CB 0.050 29.562 29.460 0.087 0.000 1.107 254 W HN 0.204 nan 8.180 nan 0.000 0.641 255 W N -1.892 119.445 121.300 0.061 0.000 2.678 255 W HA -0.032 4.628 4.660 0.001 0.000 0.282 255 W C 1.352 177.616 176.519 -0.426 0.000 1.137 255 W CA 0.963 58.167 57.345 -0.236 0.000 1.515 255 W CB -0.677 28.385 29.460 -0.663 0.000 1.101 255 W HN -0.105 nan 8.180 nan 0.000 0.564 256 Y N -0.233 120.279 120.300 0.354 0.000 2.535 256 Y HA 0.051 4.601 4.550 0.000 0.000 0.266 256 Y C 1.841 177.806 175.900 0.109 0.000 1.088 256 Y CA 0.116 58.333 58.100 0.194 0.000 1.285 256 Y CB -0.928 37.633 38.460 0.168 0.000 1.166 256 Y HN -0.227 nan 8.280 nan 0.000 0.525 257 D N 0.667 121.183 120.400 0.194 0.000 2.218 257 D HA -0.096 4.544 4.640 0.000 0.000 0.204 257 D C 1.193 177.519 176.300 0.044 0.000 0.976 257 D CA 1.305 55.357 54.000 0.088 0.000 0.853 257 D CB -0.017 40.792 40.800 0.014 0.000 0.939 257 D HN 0.336 nan 8.370 nan 0.000 0.481 258 K N -0.039 120.389 120.400 0.046 0.000 2.358 258 K HA 0.218 4.538 4.320 0.000 0.000 0.200 258 K C 0.966 177.587 176.600 0.035 0.000 1.030 258 K CA -0.235 56.070 56.287 0.030 0.000 1.097 258 K CB 1.265 33.786 32.500 0.035 0.000 0.862 258 K HN -0.055 nan 8.250 nan 0.000 0.534 259 G N 2.466 111.302 108.800 0.062 0.000 2.484 259 G HA2 -0.112 3.848 3.960 0.000 0.000 0.235 259 G HA3 -0.112 3.848 3.960 0.000 0.000 0.235 259 G C 0.108 175.023 174.900 0.026 0.000 1.282 259 G CA -0.119 45.007 45.100 0.043 0.000 0.857 259 G HN 0.400 nan 8.290 nan 0.000 0.571 260 E N 0.332 120.529 120.200 -0.006 0.000 2.995 260 E HA 0.311 4.661 4.350 0.000 0.000 0.203 260 E C -0.153 176.448 176.600 0.002 0.000 0.980 260 E CA -0.606 55.793 56.400 -0.001 0.000 1.172 260 E CB -0.049 29.642 29.700 -0.015 0.000 1.088 260 E HN 0.299 nan 8.360 nan 0.000 0.463 261 c N 0.000 118.610 118.600 0.017 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.340 56.329 0.019 0.000 1.963 261 c CB 0.000 42.522 42.510 0.019 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568