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 3m3l_1_D 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 0.000 176.621 176.600 0.035 0.000 0.988 4 K CA 0.000 56.299 56.287 0.020 0.000 0.838 4 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 5 T N 2.640 117.214 114.554 0.033 0.000 2.779 5 T HA 0.158 4.510 4.350 0.002 0.000 0.296 5 T C -0.107 174.612 174.700 0.031 0.000 0.938 5 T CA -0.407 61.727 62.100 0.057 0.000 1.119 5 T CB 0.669 69.562 68.868 0.041 0.000 0.891 5 T HN 0.268 nan 8.240 nan 0.000 0.526 6 V N 5.218 125.156 119.914 0.040 0.000 2.521 6 V HA 0.067 4.189 4.120 0.002 0.000 0.286 6 V C 0.531 176.632 176.094 0.012 0.000 1.034 6 V CA -0.383 61.868 62.300 -0.082 0.000 1.045 6 V CB 0.892 32.480 31.823 -0.392 0.000 0.974 6 V HN 0.651 nan 8.190 nan 0.000 0.480 7 V N 7.005 126.902 119.914 -0.029 0.000 2.389 7 V HA 0.164 4.286 4.120 0.002 0.000 0.264 7 V C 0.199 176.285 176.094 -0.013 0.000 1.049 7 V CA -0.231 62.068 62.300 -0.002 0.000 0.932 7 V CB 1.210 33.022 31.823 -0.019 0.000 1.011 7 V HN 0.609 nan 8.190 nan 0.000 0.475 8 V N 4.611 124.547 119.914 0.037 0.000 2.406 8 V HA 0.288 4.410 4.120 0.002 0.000 0.272 8 V C 0.586 176.665 176.094 -0.026 0.000 1.043 8 V CA -0.098 62.208 62.300 0.011 0.000 0.915 8 V CB 1.589 33.459 31.823 0.077 0.000 0.988 8 V HN 0.893 nan 8.190 nan 0.000 0.466 9 T N 3.962 118.483 114.554 -0.055 0.000 2.882 9 T HA 0.600 4.951 4.350 0.002 0.000 0.287 9 T C -0.175 174.468 174.700 -0.096 0.000 0.992 9 T CA 0.120 62.175 62.100 -0.075 0.000 1.076 9 T CB 1.279 70.104 68.868 -0.071 0.000 0.961 9 T HN 0.955 nan 8.240 nan 0.000 0.490 10 T N 3.246 117.722 114.554 -0.130 0.000 2.648 10 T HA 0.673 5.025 4.350 0.002 0.000 0.304 10 T C -1.863 172.721 174.700 -0.195 0.000 1.312 10 T CA -0.640 61.367 62.100 -0.155 0.000 1.023 10 T CB 1.052 69.828 68.868 -0.154 0.000 1.612 10 T HN 0.687 nan 8.240 nan 0.000 0.487 11 I N 1.278 121.720 120.570 -0.213 0.000 2.722 11 I HA 0.516 4.688 4.170 0.002 0.000 0.295 11 I C -1.231 174.789 176.117 -0.161 0.000 1.161 11 I CA -1.203 59.955 61.300 -0.238 0.000 1.032 11 I CB 1.756 39.494 38.000 -0.437 0.000 1.244 11 I HN 0.591 nan 8.210 nan 0.000 0.421 12 L N 6.023 127.178 121.223 -0.113 0.000 2.515 12 L HA 0.285 4.627 4.340 0.002 0.000 0.281 12 L C -0.621 176.244 176.870 -0.009 0.000 1.131 12 L CA 0.452 55.263 54.840 -0.049 0.000 0.905 12 L CB -0.135 41.914 42.059 -0.016 0.000 1.246 12 L HN 0.492 nan 8.230 nan 0.000 0.463 13 E N 2.128 122.337 120.200 0.014 0.000 2.313 13 E HA 0.257 4.608 4.350 0.002 0.000 0.280 13 E C -1.174 175.458 176.600 0.053 0.000 0.898 13 E CA -0.302 56.148 56.400 0.083 0.000 0.803 13 E CB 1.560 31.352 29.700 0.153 0.000 1.286 13 E HN 0.335 nan 8.360 nan 0.000 0.401 14 S N 5.253 120.939 115.700 -0.024 0.000 2.564 14 S HA 0.306 4.778 4.470 0.002 0.000 0.278 14 S C -1.950 172.298 174.600 -0.586 0.000 1.333 14 S CA -0.799 57.236 58.200 -0.276 0.000 1.048 14 S CB 0.902 64.011 63.200 -0.151 0.000 0.900 14 S HN 0.476 nan 8.310 nan 0.000 0.505 15 P HA 0.241 nan 4.420 nan 0.000 0.257 15 P C -0.253 176.526 177.300 -0.868 0.000 1.737 15 P CA -0.123 62.324 63.100 -1.089 0.000 1.130 15 P CB -0.065 30.752 31.700 -1.472 0.000 1.572 16 Y N -0.076 119.987 120.300 -0.394 0.000 2.206 16 Y HA 0.051 4.605 4.550 0.006 0.000 0.292 16 Y C 1.340 177.080 175.900 -0.268 0.000 1.123 16 Y CA 0.981 58.947 58.100 -0.223 0.000 1.142 16 Y CB 0.095 38.514 38.460 -0.070 0.000 1.006 16 Y HN -0.237 nan 8.280 nan 0.000 0.518 17 V N 1.304 121.174 119.914 -0.072 0.000 2.567 17 V HA 0.356 4.477 4.120 0.002 0.000 0.298 17 V C -0.757 175.297 176.094 -0.067 0.000 1.047 17 V CA -0.903 61.334 62.300 -0.105 0.000 0.880 17 V CB 1.617 33.372 31.823 -0.114 0.000 1.009 17 V HN 0.070 nan 8.190 nan 0.000 0.429 18 M N 4.542 124.123 119.600 -0.031 0.000 2.457 18 M HA 0.600 5.081 4.480 0.002 0.000 0.300 18 M C -0.571 175.810 176.300 0.136 0.000 1.141 18 M CA -0.571 54.751 55.300 0.035 0.000 0.901 18 M CB 2.543 35.142 32.600 -0.003 0.000 1.687 18 M HN 0.388 nan 8.290 nan 0.000 0.449 19 M N 2.533 122.204 119.600 0.120 0.000 2.246 19 M HA 0.164 4.645 4.480 0.002 0.000 0.350 19 M C -0.087 176.238 176.300 0.041 0.000 1.406 19 M CA 0.390 55.688 55.300 -0.002 0.000 1.089 19 M CB 0.095 32.598 32.600 -0.162 0.000 1.782 19 M HN 0.573 nan 8.290 nan 0.000 0.457 20 K N 2.550 122.980 120.400 0.050 0.000 2.485 20 K HA -0.053 4.268 4.320 0.002 0.000 0.277 20 K C 1.091 177.850 176.600 0.265 0.000 0.990 20 K CA 0.078 56.452 56.287 0.144 0.000 0.994 20 K CB 0.886 33.460 32.500 0.123 0.000 0.906 20 K HN 0.548 nan 8.250 nan 0.000 0.488 21 K N 2.461 122.966 120.400 0.175 0.000 1.987 21 K HA -0.194 4.127 4.320 0.002 0.000 0.216 21 K C 0.081 176.710 176.600 0.047 0.000 1.051 21 K CA 1.497 57.866 56.287 0.137 0.000 0.942 21 K CB 0.014 32.559 32.500 0.074 0.000 0.722 21 K HN 0.498 nan 8.250 nan 0.000 0.444 22 N N 0.643 119.346 118.700 0.006 0.000 2.513 22 N HA -0.013 4.729 4.740 0.002 0.000 0.268 22 N C 0.357 175.858 175.510 -0.014 0.000 1.180 22 N CA 0.426 53.428 53.050 -0.080 0.000 0.948 22 N CB 0.855 39.323 38.487 -0.030 0.000 1.083 22 N HN 0.537 nan 8.380 nan 0.000 0.455 23 H N -0.072 118.980 119.070 -0.030 0.000 2.404 23 H HA 0.015 4.572 4.556 0.002 0.000 0.162 23 H C 1.072 176.368 175.328 -0.054 0.000 0.897 23 H CA 0.035 56.049 56.048 -0.058 0.000 0.739 23 H CB 0.109 29.812 29.762 -0.098 0.000 0.777 23 H HN 0.436 nan 8.280 nan 0.000 0.452 24 E N 2.153 122.269 120.200 -0.139 0.000 2.149 24 E HA -0.206 4.145 4.350 0.002 0.000 0.215 24 E C 1.582 178.171 176.600 -0.018 0.000 1.055 24 E CA 2.758 59.117 56.400 -0.068 0.000 0.870 24 E CB -0.230 29.400 29.700 -0.116 0.000 0.764 24 E HN 0.361 nan 8.360 nan 0.000 0.463 25 M N 0.359 119.944 119.600 -0.026 0.000 2.691 25 M HA 0.178 4.659 4.480 0.002 0.000 0.227 25 M C -0.149 176.148 176.300 -0.005 0.000 1.120 25 M CA 0.463 55.755 55.300 -0.013 0.000 1.034 25 M CB -0.637 31.954 32.600 -0.016 0.000 1.675 25 M HN 0.113 nan 8.290 nan 0.000 0.514 26 L N -0.302 120.923 121.223 0.004 0.000 2.330 26 L HA 0.465 4.807 4.340 0.002 0.000 0.271 26 L C 0.031 176.890 176.870 -0.019 0.000 1.013 26 L CA -0.610 54.227 54.840 -0.005 0.000 0.816 26 L CB 1.845 43.904 42.059 -0.001 0.000 1.287 26 L HN 0.091 nan 8.230 nan 0.000 0.435 27 E N -0.159 120.024 120.200 -0.028 0.000 2.369 27 E HA 0.571 4.922 4.350 0.002 0.000 0.270 27 E C 0.023 176.599 176.600 -0.040 0.000 0.909 27 E CA -0.289 56.090 56.400 -0.034 0.000 0.775 27 E CB 2.245 31.933 29.700 -0.020 0.000 1.270 27 E HN 0.767 nan 8.360 nan 0.000 0.445 28 G N 1.999 110.781 108.800 -0.029 0.000 2.614 28 G HA2 -0.391 3.570 3.960 0.002 0.000 0.303 28 G HA3 -0.391 3.570 3.960 0.002 0.000 0.303 28 G C 0.628 175.551 174.900 0.038 0.000 1.270 28 G CA 0.558 45.660 45.100 0.003 0.000 0.988 28 G HN 0.625 nan 8.290 nan 0.000 0.551 29 N N 0.766 119.494 118.700 0.045 0.000 2.272 29 N HA -0.058 4.683 4.740 0.002 0.000 0.185 29 N C 1.923 177.507 175.510 0.123 0.000 1.014 29 N CA 1.546 54.675 53.050 0.132 0.000 0.870 29 N CB -0.303 38.171 38.487 -0.022 0.000 0.975 29 N HN 0.625 nan 8.380 nan 0.000 0.433 30 E N 0.919 121.133 120.200 0.023 0.000 2.338 30 E HA -0.012 4.340 4.350 0.002 0.000 0.197 30 E C 1.468 178.040 176.600 -0.047 0.000 1.007 30 E CA 0.545 56.951 56.400 0.009 0.000 0.849 30 E CB 0.061 29.759 29.700 -0.003 0.000 0.774 30 E HN 0.300 nan 8.360 nan 0.000 0.506 31 R N -1.085 119.296 120.500 -0.199 0.000 2.235 31 R HA -0.014 4.328 4.340 0.002 0.000 0.213 31 R C -0.059 175.963 176.300 -0.463 0.000 1.059 31 R CA 0.512 56.370 56.100 -0.403 0.000 0.997 31 R CB 0.069 29.943 30.300 -0.710 0.000 0.884 31 R HN 0.139 nan 8.270 nan 0.000 0.462 32 Y N 0.499 120.802 120.300 0.006 0.000 2.496 32 Y HA 0.294 4.845 4.550 0.001 0.000 0.331 32 Y C 0.245 176.155 175.900 0.018 0.000 1.140 32 Y CA -1.348 56.748 58.100 -0.006 0.000 1.166 32 Y CB 1.257 39.704 38.460 -0.021 0.000 1.249 32 Y HN -0.002 nan 8.280 nan 0.000 0.479 33 E N 0.039 120.332 120.200 0.156 0.000 2.429 33 E HA 0.841 5.192 4.350 0.002 0.000 0.276 33 E C -0.762 175.690 176.600 -0.247 0.000 0.953 33 E CA -1.250 55.198 56.400 0.081 0.000 0.787 33 E CB 2.634 32.476 29.700 0.237 0.000 1.307 33 E HN 0.900 nan 8.360 nan 0.000 0.458 34 G N -0.124 108.246 108.800 -0.717 0.000 2.351 34 G HA2 -0.144 3.817 3.960 0.002 0.000 0.353 34 G HA3 -0.144 3.817 3.960 0.002 0.000 0.353 34 G C -0.605 173.544 174.900 -1.251 0.000 1.358 34 G CA -0.326 43.849 45.100 -1.542 0.000 0.995 34 G HN 0.662 nan 8.290 nan 0.000 0.611 35 Y N -0.145 119.322 120.300 -1.387 0.000 2.128 35 Y HA -0.158 4.392 4.550 0.000 0.000 0.284 35 Y C 3.027 178.833 175.900 -0.155 0.000 1.154 35 Y CA 3.181 60.962 58.100 -0.532 0.000 1.149 35 Y CB -0.279 38.102 38.460 -0.130 0.000 0.976 35 Y HN 0.576 nan 8.280 nan 0.000 0.505 36 C N -1.025 118.357 119.300 0.136 0.000 2.450 36 C HA -0.090 4.371 4.460 0.002 0.000 0.279 36 C C 2.726 177.673 174.990 -0.071 0.000 1.335 36 C CA 0.805 59.861 59.018 0.064 0.000 1.749 36 C CB -1.077 26.738 27.740 0.124 0.000 1.963 36 C HN 0.522 nan 8.230 nan 0.000 0.501 37 V N 1.273 121.133 119.914 -0.090 0.000 2.295 37 V HA -0.206 3.915 4.120 0.002 0.000 0.246 37 V C 2.123 178.216 176.094 -0.002 0.000 1.049 37 V CA 2.253 64.539 62.300 -0.022 0.000 1.024 37 V CB -0.668 31.159 31.823 0.007 0.000 0.648 37 V HN 0.444 nan 8.190 nan 0.000 0.447 38 D N -0.160 120.225 120.400 -0.024 0.000 2.117 38 D HA -0.134 4.507 4.640 0.002 0.000 0.197 38 D C 1.925 178.168 176.300 -0.095 0.000 0.987 38 D CA 1.064 55.068 54.000 0.007 0.000 0.829 38 D CB -0.311 40.551 40.800 0.104 0.000 0.961 38 D HN 0.338 nan 8.370 nan 0.000 0.460 39 L N 0.880 121.976 121.223 -0.212 0.000 2.056 39 L HA -0.024 4.317 4.340 0.002 0.000 0.207 39 L C 2.074 178.824 176.870 -0.201 0.000 1.078 39 L CA 1.699 56.386 54.840 -0.256 0.000 0.749 39 L CB -0.903 40.933 42.059 -0.372 0.000 0.901 39 L HN -0.027 nan 8.230 nan 0.000 0.433 40 A N -0.234 122.474 122.820 -0.186 0.000 1.883 40 A HA -0.166 4.155 4.320 0.002 0.000 0.217 40 A C 2.478 179.843 177.584 -0.365 0.000 1.186 40 A CA 2.102 53.979 52.037 -0.268 0.000 0.624 40 A CB -1.291 17.573 19.000 -0.227 0.000 0.822 40 A HN 0.596 nan 8.150 nan 0.000 0.444 41 A N -0.660 122.066 122.820 -0.157 0.000 1.940 41 A HA -0.170 4.152 4.320 0.002 0.000 0.219 41 A C 1.989 179.509 177.584 -0.107 0.000 1.176 41 A CA 1.715 53.720 52.037 -0.054 0.000 0.631 41 A CB -0.411 18.642 19.000 0.089 0.000 0.814 41 A HN 0.531 nan 8.150 nan 0.000 0.446 42 E N -0.178 119.971 120.200 -0.085 0.000 2.047 42 E HA -0.127 4.225 4.350 0.002 0.000 0.191 42 E C 2.085 178.677 176.600 -0.013 0.000 0.987 42 E CA 0.899 57.293 56.400 -0.009 0.000 0.799 42 E CB -0.331 29.369 29.700 -0.000 0.000 0.752 42 E HN 0.537 nan 8.360 nan 0.000 0.449 43 I N 1.365 121.860 120.570 -0.126 0.000 2.163 43 I HA -0.247 3.925 4.170 0.002 0.000 0.243 43 I C 2.508 178.419 176.117 -0.344 0.000 1.085 43 I CA 1.202 62.420 61.300 -0.136 0.000 1.347 43 I CB -1.526 36.412 38.000 -0.104 0.000 1.044 43 I HN -0.044 nan 8.210 nan 0.000 0.408 44 A N 0.620 123.061 122.820 -0.632 0.000 1.940 44 A HA -0.262 4.059 4.320 0.002 0.000 0.219 44 A C 2.469 179.649 177.584 -0.674 0.000 1.176 44 A CA 2.066 53.375 52.037 -1.213 0.000 0.631 44 A CB -0.585 17.829 19.000 -0.975 0.000 0.814 44 A HN 0.448 nan 8.150 nan 0.000 0.446 45 K N -1.378 118.817 120.400 -0.341 0.000 2.097 45 K HA -0.160 4.161 4.320 0.002 0.000 0.205 45 K C 1.829 178.257 176.600 -0.285 0.000 1.050 45 K CA 1.354 57.486 56.287 -0.258 0.000 0.938 45 K CB -0.276 32.099 32.500 -0.209 0.000 0.718 45 K HN 0.658 nan 8.250 nan 0.000 0.442 46 H N -1.002 117.966 119.070 -0.169 0.000 2.502 46 H HA 0.006 4.563 4.556 0.001 0.000 0.283 46 H C 1.677 176.954 175.328 -0.085 0.000 1.015 46 H CA 1.090 57.077 56.048 -0.101 0.000 1.298 46 H CB 0.304 30.023 29.762 -0.072 0.000 1.411 46 H HN 0.319 nan 8.280 nan 0.000 0.556 47 C N -0.422 118.848 119.300 -0.050 0.000 2.780 47 C HA 0.274 4.735 4.460 0.002 0.000 0.267 47 C C 1.569 176.577 174.990 0.031 0.000 1.266 47 C CA 0.540 59.580 59.018 0.037 0.000 1.709 47 C CB -0.236 27.621 27.740 0.195 0.000 1.975 47 C HN 0.769 nan 8.230 nan 0.000 0.582 48 G N 1.894 110.625 108.800 -0.114 0.000 2.289 48 G HA2 -0.209 3.752 3.960 0.002 0.000 0.280 48 G HA3 -0.209 3.752 3.960 0.002 0.000 0.280 48 G C -0.376 174.564 174.900 0.066 0.000 1.089 48 G CA 0.447 45.519 45.100 -0.046 0.000 0.939 48 G HN 0.757 nan 8.290 nan 0.000 0.499 49 F N -1.677 118.295 119.950 0.036 0.000 2.588 49 F HA 0.880 5.409 4.527 0.003 0.000 0.314 49 F C -0.106 175.773 175.800 0.132 0.000 1.069 49 F CA -2.300 55.737 58.000 0.061 0.000 0.931 49 F CB 1.211 40.238 39.000 0.045 0.000 1.260 49 F HN 0.050 nan 8.300 nan 0.000 0.465 50 K N 1.445 122.093 120.400 0.413 0.000 2.087 50 K HA 0.560 4.882 4.320 0.002 0.000 0.255 50 K C -1.611 175.308 176.600 0.530 0.000 0.988 50 K CA -0.751 55.749 56.287 0.355 0.000 0.915 50 K CB 1.528 34.119 32.500 0.151 0.000 1.043 50 K HN 0.830 nan 8.250 nan 0.000 0.457 51 Y N -1.767 118.652 120.300 0.199 0.000 2.638 51 Y HA 0.480 5.031 4.550 0.001 0.000 0.335 51 Y C -1.482 174.475 175.900 0.096 0.000 1.155 51 Y CA -1.448 56.759 58.100 0.178 0.000 1.046 51 Y CB 1.289 39.929 38.460 0.301 0.000 1.303 51 Y HN 0.434 nan 8.280 nan 0.000 0.460 52 K N 2.933 123.389 120.400 0.093 0.000 2.413 52 K HA 0.582 4.903 4.320 0.002 0.000 0.257 52 K C -1.699 174.963 176.600 0.102 0.000 0.946 52 K CA -0.638 55.654 56.287 0.008 0.000 0.823 52 K CB 1.162 33.667 32.500 0.009 0.000 1.109 52 K HN 0.890 nan 8.250 nan 0.000 0.427 53 L N 4.123 125.401 121.223 0.092 0.000 2.410 53 L HA 0.218 4.560 4.340 0.002 0.000 0.273 53 L C 0.299 177.141 176.870 -0.047 0.000 1.144 53 L CA -0.113 54.746 54.840 0.032 0.000 0.863 53 L CB 0.830 42.869 42.059 -0.034 0.000 1.140 53 L HN 0.757 nan 8.230 nan 0.000 0.463 54 T N 0.926 115.434 114.554 -0.077 0.000 2.861 54 T HA 0.556 4.908 4.350 0.002 0.000 0.287 54 T C -0.305 174.315 174.700 -0.133 0.000 1.003 54 T CA -0.888 61.165 62.100 -0.079 0.000 0.977 54 T CB 1.774 70.623 68.868 -0.032 0.000 0.996 54 T HN 0.151 nan 8.240 nan 0.000 0.448 55 I N 3.635 124.128 120.570 -0.130 0.000 2.337 55 I HA 0.182 4.353 4.170 0.002 0.000 0.291 55 I C 1.243 177.308 176.117 -0.086 0.000 1.046 55 I CA -0.956 60.264 61.300 -0.132 0.000 1.324 55 I CB 0.757 38.696 38.000 -0.103 0.000 1.409 55 I HN 0.704 nan 8.210 nan 0.000 0.494 56 V N 7.751 127.606 119.914 -0.099 0.000 2.877 56 V HA -0.122 4.000 4.120 0.002 0.000 0.294 56 V C 1.657 177.722 176.094 -0.049 0.000 1.280 56 V CA 1.344 63.599 62.300 -0.074 0.000 1.372 56 V CB 0.948 32.711 31.823 -0.101 0.000 0.867 56 V HN 1.045 nan 8.190 nan 0.000 0.513 57 G N 4.408 113.193 108.800 -0.025 0.000 2.402 57 G HA2 -0.187 3.775 3.960 0.002 0.000 0.216 57 G HA3 -0.187 3.775 3.960 0.002 0.000 0.216 57 G C 0.855 175.750 174.900 -0.008 0.000 1.162 57 G CA 0.823 45.916 45.100 -0.012 0.000 0.777 57 G HN 1.034 nan 8.290 nan 0.000 0.539 58 D N -0.666 119.731 120.400 -0.004 0.000 2.340 58 D HA 0.216 4.858 4.640 0.002 0.000 0.217 58 D C 1.648 177.947 176.300 -0.002 0.000 1.081 58 D CA 0.304 54.307 54.000 0.005 0.000 0.842 58 D CB -0.625 40.187 40.800 0.021 0.000 0.934 58 D HN 0.419 nan 8.370 nan 0.000 0.511 59 G N 0.449 109.232 108.800 -0.028 0.000 2.233 59 G HA2 -0.348 3.614 3.960 0.002 0.000 0.270 59 G HA3 -0.348 3.614 3.960 0.002 0.000 0.270 59 G C 0.046 174.909 174.900 -0.062 0.000 1.011 59 G CA 0.652 45.721 45.100 -0.051 0.000 0.762 59 G HN 0.502 nan 8.290 nan 0.000 0.511 60 K N -1.728 118.642 120.400 -0.051 0.000 2.221 60 K HA 0.600 4.921 4.320 0.002 0.000 0.243 60 K C 0.656 177.210 176.600 -0.076 0.000 0.968 60 K CA -1.083 55.204 56.287 -0.000 0.000 0.846 60 K CB 1.184 33.734 32.500 0.083 0.000 1.141 60 K HN 0.009 nan 8.250 nan 0.000 0.434 61 Y N 0.617 120.955 120.300 0.063 0.000 2.130 61 Y HA 0.053 4.604 4.550 0.002 0.000 0.287 61 Y C 1.165 177.127 175.900 0.105 0.000 1.124 61 Y CA 1.250 59.387 58.100 0.061 0.000 1.118 61 Y CB 0.400 38.896 38.460 0.059 0.000 0.994 61 Y HN 0.786 nan 8.280 nan 0.000 0.497 62 G N -0.859 108.130 108.800 0.315 0.000 2.350 62 G HA2 0.479 4.440 3.960 0.002 0.000 0.274 62 G HA3 0.479 4.440 3.960 0.002 0.000 0.274 62 G C -1.721 173.414 174.900 0.393 0.000 1.621 62 G CA -0.518 44.777 45.100 0.325 0.000 0.935 62 G HN 0.461 nan 8.290 nan 0.000 0.694 63 A N 2.104 125.103 122.820 0.298 0.000 2.566 63 A HA 0.963 5.284 4.320 0.002 0.000 0.292 63 A C -0.269 177.120 177.584 -0.324 0.000 1.112 63 A CA -0.767 51.307 52.037 0.062 0.000 0.707 63 A CB 1.851 20.855 19.000 0.007 0.000 1.302 63 A HN 1.131 nan 8.150 nan 0.000 0.409 64 R N 0.967 120.957 120.500 -0.850 0.000 2.346 64 R HA 0.289 4.630 4.340 0.002 0.000 0.311 64 R C -1.068 174.941 176.300 -0.484 0.000 0.983 64 R CA -0.515 54.941 56.100 -1.074 0.000 0.880 64 R CB 0.904 30.227 30.300 -1.629 0.000 1.100 64 R HN 0.839 nan 8.270 nan 0.000 0.453 65 D N 3.248 123.454 120.400 -0.324 0.000 2.383 65 D HA 0.020 4.661 4.640 0.002 0.000 0.252 65 D C 0.666 176.869 176.300 -0.162 0.000 1.166 65 D CA 0.241 54.134 54.000 -0.179 0.000 0.879 65 D CB 1.602 42.337 40.800 -0.109 0.000 1.164 65 D HN 0.700 nan 8.370 nan 0.000 0.462 66 A N 4.628 127.376 122.820 -0.120 0.000 1.933 66 A HA -0.198 4.123 4.320 0.002 0.000 0.218 66 A C 1.577 179.122 177.584 -0.066 0.000 1.175 66 A CA 1.365 53.346 52.037 -0.092 0.000 0.628 66 A CB -0.033 18.930 19.000 -0.061 0.000 0.814 66 A HN 0.615 nan 8.150 nan 0.000 0.444 67 D N -0.947 119.421 120.400 -0.053 0.000 2.137 67 D HA -0.037 4.604 4.640 0.002 0.000 0.202 67 D C 1.705 177.984 176.300 -0.035 0.000 0.970 67 D CA 1.833 55.812 54.000 -0.036 0.000 0.837 67 D CB -0.700 40.084 40.800 -0.026 0.000 0.981 67 D HN 0.378 nan 8.370 nan 0.000 0.475 68 T N -0.029 114.499 114.554 -0.043 0.000 3.037 68 T HA 0.052 4.403 4.350 0.002 0.000 0.252 68 T C 0.701 175.383 174.700 -0.030 0.000 1.073 68 T CA -0.059 62.023 62.100 -0.031 0.000 1.091 68 T CB 0.577 69.427 68.868 -0.030 0.000 0.935 68 T HN 0.110 nan 8.240 nan 0.000 0.488 69 K N 0.326 120.684 120.400 -0.071 0.000 3.341 69 K HA -0.139 4.182 4.320 0.002 0.000 0.305 69 K C -0.334 176.225 176.600 -0.069 0.000 1.270 69 K CA 0.368 56.596 56.287 -0.098 0.000 0.897 69 K CB -2.104 30.380 32.500 -0.028 0.000 1.264 69 K HN 0.424 nan 8.250 nan 0.000 0.468 70 I N 0.666 121.216 120.570 -0.033 0.000 2.474 70 I HA 0.111 4.283 4.170 0.002 0.000 0.287 70 I C 0.626 176.778 176.117 0.058 0.000 1.048 70 I CA -0.371 60.994 61.300 0.108 0.000 1.383 70 I CB 0.360 38.392 38.000 0.053 0.000 1.412 70 I HN -0.008 nan 8.210 nan 0.000 0.531 71 W N 6.073 127.534 121.300 0.268 0.000 2.316 71 W HA 0.213 4.875 4.660 0.002 0.000 0.311 71 W C 0.424 177.071 176.519 0.214 0.000 1.217 71 W CA -0.200 57.255 57.345 0.182 0.000 1.199 71 W CB 0.689 30.198 29.460 0.080 0.000 1.202 71 W HN 0.522 nan 8.180 nan 0.000 0.528 72 N N 1.734 120.638 118.700 0.340 0.000 2.725 72 N HA 0.790 5.531 4.740 0.002 0.000 0.312 72 N C 0.633 176.283 175.510 0.234 0.000 1.295 72 N CA 0.098 53.291 53.050 0.239 0.000 0.914 72 N CB -0.155 38.411 38.487 0.132 0.000 1.177 72 N HN 0.676 nan 8.380 nan 0.000 0.601 73 G N -0.817 108.070 108.800 0.145 0.000 2.601 73 G HA2 -0.311 3.651 3.960 0.002 0.000 0.252 73 G HA3 -0.311 3.651 3.960 0.002 0.000 0.252 73 G C 0.596 175.535 174.900 0.065 0.000 1.294 73 G CA 0.466 45.624 45.100 0.097 0.000 0.912 73 G HN 0.661 nan 8.290 nan 0.000 0.574 74 M N -0.511 119.099 119.600 0.016 0.000 2.229 74 M HA -0.073 4.408 4.480 0.002 0.000 0.264 74 M C 2.770 179.055 176.300 -0.025 0.000 1.063 74 M CA 1.807 57.093 55.300 -0.023 0.000 1.114 74 M CB -0.423 32.142 32.600 -0.059 0.000 1.387 74 M HN 0.382 nan 8.290 nan 0.000 0.420 75 V N 0.109 120.029 119.914 0.011 0.000 2.295 75 V HA -0.207 3.914 4.120 0.002 0.000 0.246 75 V C 2.558 178.588 176.094 -0.108 0.000 1.049 75 V CA 2.254 64.494 62.300 -0.099 0.000 1.024 75 V CB -1.589 30.186 31.823 -0.080 0.000 0.648 75 V HN 0.615 nan 8.190 nan 0.000 0.447 76 G N -0.790 108.068 108.800 0.096 0.000 2.422 76 G HA2 -0.233 3.728 3.960 0.002 0.000 0.218 76 G HA3 -0.233 3.728 3.960 0.002 0.000 0.218 76 G C 1.461 176.435 174.900 0.123 0.000 1.146 76 G CA 0.832 46.043 45.100 0.185 0.000 0.769 76 G HN 0.573 nan 8.290 nan 0.000 0.547 77 E N -0.044 120.199 120.200 0.071 0.000 2.110 77 E HA -0.054 4.298 4.350 0.002 0.000 0.193 77 E C 2.563 179.141 176.600 -0.036 0.000 0.988 77 E CA 0.498 56.921 56.400 0.039 0.000 0.804 77 E CB -0.157 29.547 29.700 0.007 0.000 0.745 77 E HN 0.412 nan 8.360 nan 0.000 0.458 78 L N 0.339 121.495 121.223 -0.112 0.000 2.027 78 L HA -0.154 4.187 4.340 0.002 0.000 0.206 78 L C 2.485 179.215 176.870 -0.233 0.000 1.074 78 L CA 0.703 55.439 54.840 -0.173 0.000 0.745 78 L CB -0.385 41.537 42.059 -0.229 0.000 0.898 78 L HN 0.043 nan 8.230 nan 0.000 0.433 79 V N -1.156 118.542 119.914 -0.360 0.000 2.407 79 V HA -0.277 3.845 4.120 0.002 0.000 0.248 79 V C 1.766 177.525 176.094 -0.557 0.000 1.055 79 V CA 1.660 63.626 62.300 -0.556 0.000 1.049 79 V CB -0.585 30.735 31.823 -0.838 0.000 0.662 79 V HN 0.371 nan 8.190 nan 0.000 0.455 80 Y N 0.023 120.305 120.300 -0.030 0.000 2.457 80 Y HA 0.479 5.031 4.550 0.002 0.000 0.263 80 Y C 1.821 177.707 175.900 -0.024 0.000 1.164 80 Y CA 0.080 58.173 58.100 -0.011 0.000 1.274 80 Y CB -0.105 38.362 38.460 0.012 0.000 1.097 80 Y HN 0.281 nan 8.280 nan 0.000 0.523 81 G N 0.236 109.050 108.800 0.023 0.000 2.137 81 G HA2 -0.269 3.693 3.960 0.002 0.000 0.237 81 G HA3 -0.269 3.693 3.960 0.002 0.000 0.237 81 G C 1.171 176.076 174.900 0.009 0.000 1.002 81 G CA 0.305 45.404 45.100 -0.002 0.000 0.702 81 G HN 0.224 nan 8.290 nan 0.000 0.515 82 K N -0.400 120.013 120.400 0.023 0.000 2.400 82 K HA 0.555 4.876 4.320 0.002 0.000 0.194 82 K C 1.111 177.704 176.600 -0.011 0.000 1.033 82 K CA 1.144 57.441 56.287 0.017 0.000 1.021 82 K CB 0.563 33.087 32.500 0.040 0.000 0.808 82 K HN 1.170 nan 8.250 nan 0.000 0.505 83 A N 0.564 123.364 122.820 -0.033 0.000 2.556 83 A HA 0.434 4.756 4.320 0.002 0.000 0.294 83 A C -0.506 177.031 177.584 -0.080 0.000 1.091 83 A CA -0.640 51.365 52.037 -0.052 0.000 0.704 83 A CB 1.135 20.102 19.000 -0.055 0.000 1.300 83 A HN -0.068 nan 8.150 nan 0.000 0.406 84 D N -0.130 120.213 120.400 -0.095 0.000 2.327 84 D HA 0.198 4.840 4.640 0.002 0.000 0.205 84 D C 0.098 176.306 176.300 -0.152 0.000 0.989 84 D CA 1.220 55.141 54.000 -0.130 0.000 0.873 84 D CB 0.760 41.466 40.800 -0.158 0.000 0.955 84 D HN 0.468 nan 8.370 nan 0.000 0.515 85 I N -0.342 120.148 120.570 -0.134 0.000 2.828 85 I HA 0.412 4.583 4.170 0.002 0.000 0.295 85 I C -2.067 173.991 176.117 -0.098 0.000 1.459 85 I CA -0.779 60.443 61.300 -0.129 0.000 1.015 85 I CB 2.051 39.965 38.000 -0.142 0.000 1.345 85 I HN -0.197 nan 8.210 nan 0.000 0.449 86 A N 7.804 130.569 122.820 -0.092 0.000 2.303 86 A HA 0.820 5.142 4.320 0.002 0.000 0.320 86 A C -1.054 176.513 177.584 -0.028 0.000 1.192 86 A CA -0.440 51.558 52.037 -0.065 0.000 0.821 86 A CB 0.771 19.729 19.000 -0.069 0.000 1.188 86 A HN 0.568 nan 8.150 nan 0.000 0.492 87 I N 2.415 122.963 120.570 -0.037 0.000 2.466 87 I HA 0.603 4.774 4.170 0.002 0.000 0.279 87 I C 0.172 176.271 176.117 -0.031 0.000 1.033 87 I CA 0.067 61.344 61.300 -0.039 0.000 1.123 87 I CB 1.260 39.209 38.000 -0.084 0.000 1.237 87 I HN 0.815 nan 8.210 nan 0.000 0.460 88 A N 7.567 130.404 122.820 0.027 0.000 2.566 88 A HA 0.706 5.028 4.320 0.002 0.000 0.290 88 A C -2.855 174.686 177.584 -0.072 0.000 1.071 88 A CA -0.957 51.059 52.037 -0.034 0.000 0.658 88 A CB 1.420 20.376 19.000 -0.073 0.000 1.285 88 A HN 0.337 nan 8.150 nan 0.000 0.427 89 P HA 0.304 nan 4.420 nan 0.000 0.237 89 P C -0.923 175.879 177.300 -0.830 0.000 1.788 89 P CA 0.222 62.541 63.100 -1.301 0.000 1.061 89 P CB -0.299 30.327 31.700 -1.790 0.000 1.967 90 L N 2.649 123.708 121.223 -0.273 0.000 2.280 90 L HA 0.373 4.715 4.340 0.002 0.000 0.287 90 L C 0.003 176.974 176.870 0.167 0.000 1.023 90 L CA -0.029 54.869 54.840 0.096 0.000 0.819 90 L CB 1.173 43.386 42.059 0.255 0.000 1.212 90 L HN -0.033 nan 8.230 nan 0.000 0.420 91 T N 6.335 120.968 114.554 0.131 0.000 2.814 91 T HA 0.363 4.714 4.350 0.002 0.000 0.297 91 T C 0.551 175.117 174.700 -0.223 0.000 0.956 91 T CA -0.019 62.106 62.100 0.041 0.000 1.123 91 T CB 0.010 68.876 68.868 -0.004 0.000 0.902 91 T HN 0.413 nan 8.240 nan 0.000 0.528 92 I N 4.500 124.753 120.570 -0.529 0.000 2.587 92 I HA 0.177 4.348 4.170 0.002 0.000 0.284 92 I C 1.153 177.000 176.117 -0.449 0.000 1.134 92 I CA 0.126 60.831 61.300 -0.992 0.000 1.410 92 I CB -0.005 37.488 38.000 -0.845 0.000 1.392 92 I HN 0.702 nan 8.210 nan 0.000 0.545 93 T N 2.875 117.257 114.554 -0.287 0.000 2.896 93 T HA 0.328 4.679 4.350 0.002 0.000 0.297 93 T C 0.448 175.150 174.700 0.003 0.000 1.108 93 T CA -0.908 61.146 62.100 -0.077 0.000 1.004 93 T CB 1.791 70.671 68.868 0.021 0.000 1.159 93 T HN 0.352 nan 8.240 nan 0.000 0.499 94 L N 2.655 123.888 121.223 0.016 0.000 2.012 94 L HA -0.026 4.316 4.340 0.002 0.000 0.210 94 L C 2.710 179.635 176.870 0.092 0.000 1.073 94 L CA 2.588 57.453 54.840 0.042 0.000 0.748 94 L CB -0.929 41.145 42.059 0.026 0.000 0.891 94 L HN 0.801 nan 8.230 nan 0.000 0.431 95 V N -2.606 117.387 119.914 0.131 0.000 2.407 95 V HA -0.216 3.906 4.120 0.002 0.000 0.248 95 V C 2.551 178.795 176.094 0.250 0.000 1.055 95 V CA 1.795 64.230 62.300 0.225 0.000 1.049 95 V CB -1.056 30.938 31.823 0.285 0.000 0.662 95 V HN 0.447 nan 8.190 nan 0.000 0.455 96 R N 0.471 121.086 120.500 0.191 0.000 2.090 96 R HA -0.082 4.259 4.340 0.002 0.000 0.228 96 R C 2.393 178.708 176.300 0.025 0.000 1.110 96 R CA 1.522 57.630 56.100 0.014 0.000 0.973 96 R CB -0.398 30.016 30.300 0.189 0.000 0.869 96 R HN 0.601 nan 8.270 nan 0.000 0.440 97 E N 1.440 121.743 120.200 0.171 0.000 2.209 97 E HA -0.196 4.155 4.350 0.002 0.000 0.196 97 E C 1.261 177.875 176.600 0.023 0.000 0.993 97 E CA 1.318 57.806 56.400 0.147 0.000 0.819 97 E CB 0.089 29.881 29.700 0.152 0.000 0.745 97 E HN 0.345 nan 8.360 nan 0.000 0.477 98 E N -0.807 119.404 120.200 0.019 0.000 2.204 98 E HA -0.143 4.208 4.350 0.002 0.000 0.195 98 E C 1.781 178.343 176.600 -0.063 0.000 0.990 98 E CA 1.402 57.805 56.400 0.005 0.000 0.821 98 E CB 0.189 29.927 29.700 0.064 0.000 0.750 98 E HN 0.409 nan 8.360 nan 0.000 0.477 99 V N -1.847 117.961 119.914 -0.177 0.000 3.572 99 V HA 0.274 4.396 4.120 0.002 0.000 0.260 99 V C 0.723 176.610 176.094 -0.345 0.000 1.324 99 V CA -0.359 61.762 62.300 -0.298 0.000 1.068 99 V CB -0.230 31.266 31.823 -0.544 0.000 0.837 99 V HN 0.147 nan 8.190 nan 0.000 0.450 100 I N -2.545 117.816 120.570 -0.347 0.000 3.145 100 I HA 0.753 4.924 4.170 0.002 0.000 0.313 100 I C -1.538 174.387 176.117 -0.319 0.000 1.122 100 I CA -0.763 60.309 61.300 -0.379 0.000 0.987 100 I CB 2.280 39.962 38.000 -0.530 0.000 1.236 100 I HN -0.187 nan 8.210 nan 0.000 0.453 101 D N 2.015 122.223 120.400 -0.319 0.000 2.163 101 D HA 0.561 5.202 4.640 0.002 0.000 0.248 101 D C -1.256 174.849 176.300 -0.325 0.000 1.035 101 D CA 0.255 54.135 54.000 -0.200 0.000 0.872 101 D CB 1.852 42.580 40.800 -0.120 0.000 1.183 101 D HN 0.300 nan 8.370 nan 0.000 0.445 102 F N 0.311 120.245 119.950 -0.027 0.000 2.522 102 F HA 0.257 4.785 4.527 0.002 0.000 0.324 102 F C 1.163 176.974 175.800 0.019 0.000 1.077 102 F CA -0.832 57.169 58.000 0.002 0.000 0.944 102 F CB 1.440 40.441 39.000 0.002 0.000 1.175 102 F HN 0.148 nan 8.300 nan 0.000 0.468 103 S N 1.909 117.767 115.700 0.264 0.000 2.617 103 S HA 0.301 4.772 4.470 0.002 0.000 0.259 103 S C -0.003 174.699 174.600 0.171 0.000 1.301 103 S CA -1.010 57.301 58.200 0.185 0.000 0.984 103 S CB 0.461 63.776 63.200 0.192 0.000 0.954 103 S HN 0.434 nan 8.310 nan 0.000 0.572 104 K N 1.691 122.160 120.400 0.114 0.000 2.397 104 K HA 0.198 4.520 4.320 0.002 0.000 0.265 104 K C -2.272 174.381 176.600 0.088 0.000 0.982 104 K CA -1.305 55.025 56.287 0.071 0.000 0.931 104 K CB -0.423 32.109 32.500 0.053 0.000 0.943 104 K HN 0.551 nan 8.250 nan 0.000 0.501 105 P HA 0.010 nan 4.420 nan 0.000 0.271 105 P C 0.066 177.377 177.300 0.018 0.000 1.216 105 P CA 0.034 63.093 63.100 -0.067 0.000 0.776 105 P CB 0.185 31.779 31.700 -0.177 0.000 0.881 106 F N 0.451 120.456 119.950 0.091 0.000 2.721 106 F HA 0.520 5.048 4.527 0.001 0.000 0.301 106 F C 0.529 176.400 175.800 0.118 0.000 1.096 106 F CA -0.411 57.665 58.000 0.127 0.000 1.308 106 F CB 0.245 39.364 39.000 0.198 0.000 1.086 106 F HN 0.114 nan 8.300 nan 0.000 0.587 107 M N 1.334 120.741 119.600 -0.322 0.000 2.414 107 M HA 0.414 4.896 4.480 0.002 0.000 0.287 107 M C -1.269 174.762 176.300 -0.448 0.000 1.181 107 M CA -0.574 54.562 55.300 -0.275 0.000 0.933 107 M CB 1.964 34.455 32.600 -0.182 0.000 1.732 107 M HN 0.100 nan 8.290 nan 0.000 0.486 108 S N 5.025 120.514 115.700 -0.351 0.000 2.646 108 S HA 0.926 5.397 4.470 0.002 0.000 0.276 108 S C -0.710 173.625 174.600 -0.442 0.000 1.222 108 S CA -0.724 57.251 58.200 -0.374 0.000 1.014 108 S CB 1.658 64.714 63.200 -0.240 0.000 0.991 108 S HN 0.840 nan 8.310 nan 0.000 0.533 109 L N -2.027 118.930 121.223 -0.442 0.000 2.838 109 L HA 0.985 5.326 4.340 0.002 0.000 0.266 109 L C -0.496 176.195 176.870 -0.299 0.000 1.040 109 L CA -0.598 54.019 54.840 -0.372 0.000 0.906 109 L CB 0.981 42.742 42.059 -0.497 0.000 1.501 109 L HN 1.005 nan 8.230 nan 0.000 0.407 110 G N 0.159 108.817 108.800 -0.237 0.000 2.672 110 G HA2 0.650 4.611 3.960 0.002 0.000 0.292 110 G HA3 0.650 4.611 3.960 0.002 0.000 0.292 110 G C -1.074 173.675 174.900 -0.252 0.000 1.375 110 G CA -0.882 44.067 45.100 -0.253 0.000 0.890 110 G HN 0.643 nan 8.290 nan 0.000 0.476 111 I N 1.566 121.921 120.570 -0.359 0.000 2.648 111 I HA 0.291 4.463 4.170 0.002 0.000 0.284 111 I C 0.848 176.826 176.117 -0.231 0.000 1.153 111 I CA 0.418 61.509 61.300 -0.347 0.000 1.426 111 I CB 1.066 38.705 38.000 -0.602 0.000 1.381 111 I HN 0.584 nan 8.210 nan 0.000 0.571 112 S N 6.293 121.906 115.700 -0.145 0.000 2.685 112 S HA 0.702 5.174 4.470 0.002 0.000 0.282 112 S C -0.763 173.799 174.600 -0.063 0.000 1.159 112 S CA -0.987 57.163 58.200 -0.083 0.000 0.833 112 S CB 1.804 64.978 63.200 -0.044 0.000 1.151 112 S HN 0.395 nan 8.310 nan 0.000 0.485 113 I N 1.592 122.141 120.570 -0.036 0.000 2.377 113 I HA 0.404 4.575 4.170 0.002 0.000 0.293 113 I C -0.324 175.795 176.117 0.003 0.000 0.987 113 I CA -0.539 60.741 61.300 -0.033 0.000 1.185 113 I CB 1.733 39.709 38.000 -0.041 0.000 1.341 113 I HN 0.650 nan 8.210 nan 0.000 0.455 114 M N 8.551 128.170 119.600 0.031 0.000 2.205 114 M HA 0.608 5.090 4.480 0.002 0.000 0.344 114 M C -1.118 175.228 176.300 0.077 0.000 1.085 114 M CA -0.517 54.833 55.300 0.083 0.000 1.001 114 M CB 1.367 34.066 32.600 0.165 0.000 1.626 114 M HN 0.616 nan 8.290 nan 0.000 0.442 115 I N 0.911 121.517 120.570 0.060 0.000 2.910 115 I HA 0.577 4.748 4.170 0.002 0.000 0.310 115 I C -0.766 175.390 176.117 0.065 0.000 1.043 115 I CA -1.157 60.176 61.300 0.055 0.000 1.053 115 I CB 1.764 39.780 38.000 0.028 0.000 1.242 115 I HN 0.709 nan 8.210 nan 0.000 0.452 116 K N 2.990 123.431 120.400 0.068 0.000 2.412 116 K HA 0.169 4.491 4.320 0.002 0.000 0.281 116 K C -0.311 176.314 176.600 0.042 0.000 1.027 116 K CA -0.249 56.073 56.287 0.058 0.000 0.989 116 K CB 0.603 33.140 32.500 0.062 0.000 0.935 116 K HN 0.563 nan 8.250 nan 0.000 0.475 117 K N 1.831 122.253 120.400 0.035 0.000 2.524 117 K HA -0.080 4.242 4.320 0.002 0.000 0.279 117 K C 0.865 177.480 176.600 0.024 0.000 0.993 117 K CA 1.214 57.517 56.287 0.028 0.000 1.030 117 K CB 0.252 32.767 32.500 0.024 0.000 0.891 117 K HN 0.959 nan 8.250 nan 0.000 0.488 118 G N 2.134 110.946 108.800 0.020 0.000 2.199 118 G HA2 -0.265 3.697 3.960 0.002 0.000 0.254 118 G HA3 -0.265 3.697 3.960 0.002 0.000 0.254 118 G C 0.238 175.149 174.900 0.017 0.000 0.982 118 G CA 0.191 45.302 45.100 0.017 0.000 0.632 118 G HN 0.598 nan 8.290 nan 0.000 0.529 119 T N 3.569 118.135 114.554 0.020 0.000 2.928 119 T HA 0.431 4.783 4.350 0.002 0.000 0.305 119 T C -1.464 173.242 174.700 0.009 0.000 1.035 119 T CA 0.364 62.475 62.100 0.017 0.000 1.145 119 T CB 1.562 70.442 68.868 0.020 0.000 0.963 119 T HN 0.218 nan 8.240 nan 0.000 0.545 120 P HA 0.323 nan 4.420 nan 0.000 0.212 120 P C -0.885 176.411 177.300 -0.008 0.000 1.816 120 P CA -0.105 62.995 63.100 0.000 0.000 0.944 120 P CB -0.152 31.549 31.700 0.001 0.000 1.896 121 I N 1.777 122.340 120.570 -0.011 0.000 2.533 121 I HA 0.172 4.344 4.170 0.002 0.000 0.290 121 I C 1.243 177.350 176.117 -0.018 0.000 1.056 121 I CA -0.624 60.661 61.300 -0.024 0.000 1.057 121 I CB 2.505 40.479 38.000 -0.042 0.000 1.240 121 I HN 0.152 nan 8.210 nan 0.000 0.423 122 E N 3.361 123.551 120.200 -0.017 0.000 2.539 122 E HA 0.188 4.540 4.350 0.002 0.000 0.215 122 E C 0.025 176.621 176.600 -0.007 0.000 0.965 122 E CA -0.104 56.291 56.400 -0.008 0.000 1.019 122 E CB 0.879 30.577 29.700 -0.003 0.000 1.059 122 E HN 0.538 nan 8.360 nan 0.000 0.496 123 S N -1.065 114.626 115.700 -0.015 0.000 2.611 123 S HA 0.619 5.091 4.470 0.002 0.000 0.268 123 S C 0.624 175.218 174.600 -0.009 0.000 1.156 123 S CA -0.415 57.786 58.200 0.001 0.000 0.817 123 S CB 1.095 64.304 63.200 0.015 0.000 1.122 123 S HN 0.064 nan 8.310 nan 0.000 0.466 124 A N 0.642 123.491 122.820 0.048 0.000 1.930 124 A HA 0.053 4.374 4.320 0.002 0.000 0.217 124 A C 1.713 179.327 177.584 0.050 0.000 1.175 124 A CA 1.830 53.911 52.037 0.073 0.000 0.627 124 A CB -1.207 17.976 19.000 0.305 0.000 0.815 124 A HN 0.883 nan 8.150 nan 0.000 0.443 125 E N 0.870 121.104 120.200 0.057 0.000 2.058 125 E HA -0.188 4.164 4.350 0.002 0.000 0.194 125 E C 1.484 178.076 176.600 -0.014 0.000 0.997 125 E CA 1.496 57.908 56.400 0.021 0.000 0.801 125 E CB -0.352 29.352 29.700 0.008 0.000 0.746 125 E HN 0.561 nan 8.360 nan 0.000 0.450 126 D N 0.366 120.749 120.400 -0.028 0.000 2.116 126 D HA -0.162 4.480 4.640 0.002 0.000 0.193 126 D C 1.972 178.221 176.300 -0.085 0.000 0.998 126 D CA 0.879 54.851 54.000 -0.046 0.000 0.836 126 D CB -0.334 40.440 40.800 -0.043 0.000 0.951 126 D HN 0.133 nan 8.370 nan 0.000 0.449 127 L N 0.825 121.951 121.223 -0.163 0.000 2.042 127 L HA -0.203 4.138 4.340 0.002 0.000 0.210 127 L C 2.540 179.281 176.870 -0.215 0.000 1.076 127 L CA 1.549 56.197 54.840 -0.320 0.000 0.749 127 L CB -0.563 41.050 42.059 -0.743 0.000 0.893 127 L HN 0.124 nan 8.230 nan 0.000 0.432 128 S N -0.546 115.084 115.700 -0.118 0.000 2.402 128 S HA -0.173 4.298 4.470 0.002 0.000 0.229 128 S C 1.784 176.392 174.600 0.014 0.000 1.021 128 S CA 0.766 58.976 58.200 0.017 0.000 0.974 128 S CB -0.227 63.017 63.200 0.074 0.000 0.800 128 S HN 0.370 nan 8.310 nan 0.000 0.484 129 K N 1.078 121.472 120.400 -0.011 0.000 2.444 129 K HA 0.133 4.455 4.320 0.002 0.000 0.193 129 K C 0.500 177.089 176.600 -0.018 0.000 1.024 129 K CA 0.116 56.398 56.287 -0.008 0.000 1.077 129 K CB 0.150 32.645 32.500 -0.009 0.000 0.833 129 K HN 0.719 nan 8.250 nan 0.000 0.517 130 Q N -2.364 117.418 119.800 -0.031 0.000 2.892 130 Q HA 0.316 4.657 4.340 0.002 0.000 0.307 130 Q C 0.384 176.345 176.000 -0.065 0.000 1.039 130 Q CA -0.879 54.902 55.803 -0.035 0.000 0.792 130 Q CB 1.270 29.991 28.738 -0.029 0.000 1.504 130 Q HN -0.139 nan 8.270 nan 0.000 0.487 131 T N -2.258 112.259 114.554 -0.061 0.000 3.092 131 T HA 0.086 4.437 4.350 0.002 0.000 0.273 131 T C 0.781 175.451 174.700 -0.049 0.000 0.898 131 T CA 0.611 62.652 62.100 -0.098 0.000 0.868 131 T CB 0.081 68.911 68.868 -0.063 0.000 1.228 131 T HN 0.631 nan 8.240 nan 0.000 0.555 132 E N 1.386 121.574 120.200 -0.020 0.000 2.110 132 E HA 0.083 4.434 4.350 0.002 0.000 0.193 132 E C 0.232 176.844 176.600 0.020 0.000 0.988 132 E CA 1.063 57.465 56.400 0.003 0.000 0.804 132 E CB -0.130 29.573 29.700 0.006 0.000 0.745 132 E HN 0.658 nan 8.360 nan 0.000 0.458 133 I N 1.410 121.993 120.570 0.021 0.000 2.312 133 I HA 0.334 4.506 4.170 0.002 0.000 0.290 133 I C 0.074 176.243 176.117 0.087 0.000 1.008 133 I CA -0.794 60.540 61.300 0.056 0.000 1.226 133 I CB 1.375 39.400 38.000 0.043 0.000 1.371 133 I HN 0.090 nan 8.210 nan 0.000 0.468 134 A N 7.046 129.936 122.820 0.117 0.000 2.313 134 A HA 0.676 4.997 4.320 0.002 0.000 0.261 134 A C -0.879 176.758 177.584 0.088 0.000 1.090 134 A CA 0.063 52.181 52.037 0.135 0.000 0.807 134 A CB 0.400 19.549 19.000 0.249 0.000 1.055 134 A HN 0.729 nan 8.150 nan 0.000 0.492 135 Y N -2.534 117.767 120.300 0.002 0.000 2.558 135 Y HA 0.705 5.257 4.550 0.002 0.000 0.333 135 Y C -0.053 175.757 175.900 -0.150 0.000 1.125 135 Y CA -0.458 57.459 58.100 -0.305 0.000 1.039 135 Y CB 0.606 38.928 38.460 -0.230 0.000 1.331 135 Y HN 1.188 nan 8.280 nan 0.000 0.456 136 G N 0.174 108.943 108.800 -0.052 0.000 2.650 136 G HA2 0.680 4.641 3.960 0.002 0.000 0.310 136 G HA3 0.680 4.641 3.960 0.002 0.000 0.310 136 G C -1.222 173.807 174.900 0.214 0.000 1.270 136 G CA -0.358 44.742 45.100 -0.001 0.000 0.810 136 G HN 1.345 nan 8.290 nan 0.000 0.493 137 T N -2.748 112.035 114.554 0.381 0.000 2.787 137 T HA 0.614 4.966 4.350 0.002 0.000 0.297 137 T C -1.145 173.930 174.700 0.626 0.000 1.221 137 T CA -0.611 61.737 62.100 0.414 0.000 1.006 137 T CB 1.542 70.637 68.868 0.377 0.000 1.328 137 T HN 1.059 nan 8.240 nan 0.000 0.509 138 L N 1.962 123.464 121.223 0.465 0.000 2.453 138 L HA 0.393 4.735 4.340 0.002 0.000 0.272 138 L C -0.223 176.832 176.870 0.308 0.000 1.182 138 L CA 0.290 55.374 54.840 0.407 0.000 0.858 138 L CB -0.135 42.110 42.059 0.310 0.000 1.120 138 L HN 0.640 nan 8.230 nan 0.000 0.474 139 D N 2.740 123.293 120.400 0.255 0.000 2.372 139 D HA 0.160 4.801 4.640 0.002 0.000 0.243 139 D C 0.589 176.972 176.300 0.138 0.000 1.121 139 D CA 0.652 54.731 54.000 0.133 0.000 0.898 139 D CB 0.934 41.797 40.800 0.105 0.000 1.202 139 D HN 0.687 nan 8.370 nan 0.000 0.428 140 S N -0.473 115.281 115.700 0.089 0.000 3.586 140 S HA -0.087 4.385 4.470 0.002 0.000 0.309 140 S C 0.418 175.122 174.600 0.172 0.000 1.195 140 S CA 0.713 58.982 58.200 0.115 0.000 0.895 140 S CB -1.368 61.908 63.200 0.126 0.000 0.983 140 S HN 0.778 nan 8.310 nan 0.000 0.563 141 G N 0.574 109.456 108.800 0.137 0.000 2.818 141 G HA2 0.644 4.606 3.960 0.002 0.000 0.286 141 G HA3 0.644 4.606 3.960 0.002 0.000 0.286 141 G C 0.577 175.517 174.900 0.066 0.000 1.364 141 G CA 0.103 45.264 45.100 0.101 0.000 0.938 141 G HN 0.680 nan 8.290 nan 0.000 0.490 142 S N -1.418 114.292 115.700 0.016 0.000 2.453 142 S HA -0.062 4.410 4.470 0.002 0.000 0.231 142 S C 1.912 176.531 174.600 0.032 0.000 1.005 142 S CA 1.861 60.075 58.200 0.023 0.000 0.949 142 S CB -0.247 62.945 63.200 -0.013 0.000 0.774 142 S HN 0.426 nan 8.310 nan 0.000 0.510 143 T N 2.125 116.698 114.554 0.033 0.000 2.812 143 T HA 0.034 4.386 4.350 0.002 0.000 0.264 143 T C 1.726 176.597 174.700 0.286 0.000 1.042 143 T CA 1.421 63.576 62.100 0.092 0.000 1.140 143 T CB -0.231 68.677 68.868 0.066 0.000 0.870 143 T HN 0.538 nan 8.240 nan 0.000 0.445 144 K N 0.879 121.425 120.400 0.244 0.000 2.097 144 K HA -0.135 4.187 4.320 0.002 0.000 0.205 144 K C 2.317 178.969 176.600 0.086 0.000 1.050 144 K CA 1.376 57.834 56.287 0.285 0.000 0.938 144 K CB -0.020 32.584 32.500 0.172 0.000 0.718 144 K HN 0.168 nan 8.250 nan 0.000 0.442 145 E N 0.188 120.402 120.200 0.023 0.000 2.110 145 E HA -0.204 4.148 4.350 0.002 0.000 0.193 145 E C 1.633 178.164 176.600 -0.116 0.000 0.988 145 E CA 1.202 57.551 56.400 -0.086 0.000 0.804 145 E CB -0.370 29.314 29.700 -0.027 0.000 0.745 145 E HN 0.377 nan 8.360 nan 0.000 0.458 146 F N -0.268 119.571 119.950 -0.184 0.000 2.095 146 F HA -0.172 4.357 4.527 0.004 0.000 0.298 146 F C 1.579 177.168 175.800 -0.352 0.000 1.104 146 F CA 1.619 59.443 58.000 -0.293 0.000 1.232 146 F CB -0.357 38.395 39.000 -0.414 0.000 0.987 146 F HN 0.062 nan 8.300 nan 0.000 0.475 147 F N 0.614 120.490 119.950 -0.123 0.000 2.163 147 F HA -0.002 4.526 4.527 0.002 0.000 0.297 147 F C 2.620 178.023 175.800 -0.662 0.000 1.094 147 F CA 1.545 59.439 58.000 -0.176 0.000 1.290 147 F CB -0.821 38.340 39.000 0.268 0.000 1.017 147 F HN -0.116 nan 8.300 nan 0.000 0.483 148 R N 0.330 120.217 120.500 -1.021 0.000 2.328 148 R HA -0.069 4.272 4.340 0.002 0.000 0.207 148 R C 1.281 177.106 176.300 -0.793 0.000 1.056 148 R CA 0.898 55.957 56.100 -1.735 0.000 1.016 148 R CB 0.043 29.519 30.300 -1.373 0.000 0.872 148 R HN 0.090 nan 8.270 nan 0.000 0.471 149 R N -0.620 119.564 120.500 -0.527 0.000 2.453 149 R HA 0.157 4.498 4.340 0.002 0.000 0.233 149 R C 0.325 176.439 176.300 -0.309 0.000 0.895 149 R CA 0.021 55.917 56.100 -0.340 0.000 1.028 149 R CB 0.351 30.491 30.300 -0.267 0.000 1.255 149 R HN -0.025 nan 8.270 nan 0.000 0.571 150 S N 1.638 117.099 115.700 -0.398 0.000 2.560 150 S HA 0.060 4.531 4.470 0.002 0.000 0.284 150 S C 0.998 175.515 174.600 -0.138 0.000 1.327 150 S CA 0.081 58.071 58.200 -0.350 0.000 1.055 150 S CB 0.577 63.493 63.200 -0.474 0.000 0.868 150 S HN 0.055 nan 8.310 nan 0.000 0.506 151 K N 3.280 123.615 120.400 -0.107 0.000 2.358 151 K HA 0.204 4.526 4.320 0.002 0.000 0.197 151 K C 0.062 176.630 176.600 -0.053 0.000 1.025 151 K CA -0.155 56.099 56.287 -0.055 0.000 1.104 151 K CB 0.099 32.567 32.500 -0.053 0.000 0.855 151 K HN 0.518 nan 8.250 nan 0.000 0.531 152 I N 2.228 122.751 120.570 -0.079 0.000 2.587 152 I HA -0.050 4.121 4.170 0.002 0.000 0.284 152 I C 1.848 177.882 176.117 -0.138 0.000 1.134 152 I CA 0.089 61.286 61.300 -0.172 0.000 1.410 152 I CB 0.494 38.255 38.000 -0.397 0.000 1.392 152 I HN 0.077 nan 8.210 nan 0.000 0.545 153 A N 7.012 129.761 122.820 -0.119 0.000 1.915 153 A HA -0.182 4.139 4.320 0.002 0.000 0.220 153 A C 2.203 179.774 177.584 -0.022 0.000 1.198 153 A CA 2.208 54.215 52.037 -0.050 0.000 0.647 153 A CB -0.638 18.330 19.000 -0.054 0.000 0.825 153 A HN 0.600 nan 8.150 nan 0.000 0.456 154 V N -1.159 118.678 119.914 -0.128 0.000 2.358 154 V HA -0.184 3.938 4.120 0.002 0.000 0.246 154 V C 2.325 178.562 176.094 0.239 0.000 1.047 154 V CA 1.897 64.183 62.300 -0.022 0.000 1.035 154 V CB -0.913 30.831 31.823 -0.131 0.000 0.658 154 V HN 0.558 nan 8.190 nan 0.000 0.452 155 F N 0.546 120.616 119.950 0.201 0.000 2.259 155 F HA -0.048 4.481 4.527 0.003 0.000 0.298 155 F C 2.195 178.221 175.800 0.377 0.000 1.088 155 F CA 1.173 59.384 58.000 0.351 0.000 1.358 155 F CB -1.069 38.022 39.000 0.152 0.000 1.040 155 F HN 0.291 nan 8.300 nan 0.000 0.505 156 D N 0.235 120.864 120.400 0.381 0.000 2.149 156 D HA -0.159 4.483 4.640 0.002 0.000 0.201 156 D C 2.237 178.751 176.300 0.356 0.000 0.972 156 D CA 1.060 55.264 54.000 0.340 0.000 0.835 156 D CB -0.014 40.900 40.800 0.191 0.000 0.966 156 D HN 0.132 nan 8.370 nan 0.000 0.476 157 K N -0.447 120.121 120.400 0.279 0.000 2.057 157 K HA -0.149 4.173 4.320 0.002 0.000 0.207 157 K C 2.071 178.865 176.600 0.323 0.000 1.049 157 K CA 1.201 57.634 56.287 0.243 0.000 0.931 157 K CB -0.045 32.560 32.500 0.174 0.000 0.714 157 K HN 0.202 nan 8.250 nan 0.000 0.440 158 M N -0.507 119.347 119.600 0.423 0.000 2.175 158 M HA -0.183 4.299 4.480 0.002 0.000 0.264 158 M C 2.063 178.632 176.300 0.449 0.000 1.063 158 M CA 1.452 57.055 55.300 0.505 0.000 1.119 158 M CB -0.447 32.443 32.600 0.483 0.000 1.377 158 M HN 0.405 nan 8.290 nan 0.000 0.415 159 W N 1.404 122.879 121.300 0.292 0.000 2.355 159 W HA -0.194 4.467 4.660 0.002 0.000 0.309 159 W C 1.736 178.346 176.519 0.153 0.000 1.206 159 W CA 1.864 59.345 57.345 0.227 0.000 1.284 159 W CB -0.388 29.229 29.460 0.262 0.000 1.145 159 W HN 0.160 nan 8.180 nan 0.000 0.502 160 T N 0.493 115.100 114.554 0.087 0.000 2.699 160 T HA -0.335 4.016 4.350 0.002 0.000 0.268 160 T C 1.330 175.949 174.700 -0.134 0.000 1.036 160 T CA 2.173 64.235 62.100 -0.064 0.000 1.147 160 T CB -0.931 67.987 68.868 0.083 0.000 0.862 160 T HN 0.408 nan 8.240 nan 0.000 0.446 161 Y N 1.240 121.466 120.300 -0.124 0.000 2.163 161 Y HA -0.010 4.541 4.550 0.002 0.000 0.288 161 Y C 2.285 177.991 175.900 -0.323 0.000 1.136 161 Y CA 1.199 59.186 58.100 -0.189 0.000 1.147 161 Y CB -0.443 37.925 38.460 -0.154 0.000 0.987 161 Y HN 0.104 nan 8.280 nan 0.000 0.509 162 M N 0.726 119.879 119.600 -0.746 0.000 2.175 162 M HA -0.164 4.317 4.480 0.002 0.000 0.264 162 M C 2.349 178.222 176.300 -0.713 0.000 1.063 162 M CA 2.086 56.830 55.300 -0.927 0.000 1.119 162 M CB -0.334 31.978 32.600 -0.481 0.000 1.377 162 M HN 0.363 nan 8.290 nan 0.000 0.415 163 R N -0.851 119.210 120.500 -0.731 0.000 2.189 163 R HA -0.002 4.340 4.340 0.002 0.000 0.223 163 R C 1.074 177.166 176.300 -0.348 0.000 1.092 163 R CA 1.494 57.244 56.100 -0.584 0.000 0.989 163 R CB -0.324 29.384 30.300 -0.985 0.000 0.876 163 R HN 0.118 nan 8.270 nan 0.000 0.457 164 S N -0.006 115.452 115.700 -0.403 0.000 2.559 164 S HA 0.352 4.823 4.470 0.002 0.000 0.226 164 S C 0.261 174.684 174.600 -0.295 0.000 1.000 164 S CA -0.145 57.890 58.200 -0.276 0.000 0.948 164 S CB 1.046 64.121 63.200 -0.207 0.000 0.870 164 S HN 0.510 nan 8.310 nan 0.000 0.497 165 A N 2.085 124.626 122.820 -0.466 0.000 2.407 165 A HA 0.496 4.818 4.320 0.002 0.000 0.248 165 A C 0.044 177.485 177.584 -0.239 0.000 1.082 165 A CA -0.037 51.738 52.037 -0.437 0.000 0.785 165 A CB 0.341 18.885 19.000 -0.759 0.000 1.020 165 A HN 0.393 nan 8.150 nan 0.000 0.489 166 E N 1.832 121.944 120.200 -0.146 0.000 2.260 166 E HA 0.408 4.759 4.350 0.002 0.000 0.266 166 E C -2.465 174.100 176.600 -0.058 0.000 0.887 166 E CA -1.513 54.834 56.400 -0.089 0.000 0.777 166 E CB 1.055 30.715 29.700 -0.065 0.000 1.205 166 E HN 0.635 nan 8.360 nan 0.000 0.414 167 P HA 0.008 nan 4.420 nan 0.000 0.271 167 P C -0.190 177.056 177.300 -0.091 0.000 1.244 167 P CA -0.459 62.605 63.100 -0.061 0.000 0.793 167 P CB 0.498 32.166 31.700 -0.053 0.000 0.984 168 S N -0.298 115.358 115.700 -0.074 0.000 2.558 168 S HA 0.043 4.515 4.470 0.002 0.000 0.288 168 S C 1.011 175.529 174.600 -0.137 0.000 1.318 168 S CA -0.235 57.915 58.200 -0.083 0.000 1.056 168 S CB -0.048 63.167 63.200 0.025 0.000 0.853 168 S HN 0.340 nan 8.310 nan 0.000 0.505 169 V N 3.010 122.741 119.914 -0.304 0.000 3.647 169 V HA 0.445 4.566 4.120 0.002 0.000 0.279 169 V C 0.110 176.066 176.094 -0.231 0.000 1.314 169 V CA -0.196 61.957 62.300 -0.244 0.000 1.125 169 V CB -1.104 30.504 31.823 -0.359 0.000 0.907 169 V HN 0.612 nan 8.190 nan 0.000 0.434 170 F N 1.821 121.823 119.950 0.086 0.000 2.375 170 F HA 0.682 5.211 4.527 0.002 0.000 0.333 170 F C 0.362 176.228 175.800 0.110 0.000 1.104 170 F CA -0.711 57.372 58.000 0.138 0.000 1.149 170 F CB 1.524 40.587 39.000 0.106 0.000 1.190 170 F HN 0.048 nan 8.300 nan 0.000 0.533 171 V N 0.700 120.827 119.914 0.355 0.000 2.960 171 V HA 0.584 4.706 4.120 0.002 0.000 0.315 171 V C 0.587 176.800 176.094 0.199 0.000 1.087 171 V CA -1.052 61.363 62.300 0.192 0.000 0.982 171 V CB 1.946 33.824 31.823 0.091 0.000 1.039 171 V HN 0.840 nan 8.190 nan 0.000 0.437 172 R N 0.788 121.363 120.500 0.126 0.000 2.127 172 R HA 0.161 4.503 4.340 0.002 0.000 0.217 172 R C 0.717 177.100 176.300 0.138 0.000 1.074 172 R CA 1.382 57.554 56.100 0.120 0.000 0.991 172 R CB 0.135 30.480 30.300 0.076 0.000 0.895 172 R HN 1.035 nan 8.270 nan 0.000 0.450 173 T N -4.694 109.935 114.554 0.126 0.000 2.896 173 T HA 0.228 4.579 4.350 0.002 0.000 0.297 173 T C 0.645 175.439 174.700 0.157 0.000 1.108 173 T CA -0.780 61.407 62.100 0.145 0.000 1.004 173 T CB 1.899 70.822 68.868 0.092 0.000 1.159 173 T HN -0.111 nan 8.240 nan 0.000 0.499 174 T N 1.498 116.186 114.554 0.222 0.000 2.720 174 T HA -0.089 4.263 4.350 0.002 0.000 0.268 174 T C 2.402 177.164 174.700 0.103 0.000 1.037 174 T CA 1.872 64.123 62.100 0.251 0.000 1.144 174 T CB -0.851 68.199 68.868 0.303 0.000 0.864 174 T HN 0.876 nan 8.240 nan 0.000 0.444 175 A N 1.400 124.272 122.820 0.087 0.000 1.917 175 A HA -0.224 4.097 4.320 0.002 0.000 0.219 175 A C 2.211 179.782 177.584 -0.022 0.000 1.182 175 A CA 2.193 54.255 52.037 0.043 0.000 0.633 175 A CB -0.716 18.314 19.000 0.049 0.000 0.819 175 A HN 0.676 nan 8.150 nan 0.000 0.448 176 E N -0.583 119.593 120.200 -0.040 0.000 2.077 176 E HA -0.108 4.243 4.350 0.002 0.000 0.193 176 E C 2.054 178.527 176.600 -0.211 0.000 0.989 176 E CA 1.138 57.483 56.400 -0.092 0.000 0.800 176 E CB -0.485 29.182 29.700 -0.056 0.000 0.746 176 E HN 0.498 nan 8.360 nan 0.000 0.452 177 G N 0.598 109.177 108.800 -0.367 0.000 2.421 177 G HA2 -0.234 3.728 3.960 0.002 0.000 0.216 177 G HA3 -0.234 3.728 3.960 0.002 0.000 0.216 177 G C 1.662 176.257 174.900 -0.508 0.000 1.171 177 G CA 0.993 45.575 45.100 -0.864 0.000 0.775 177 G HN 0.241 nan 8.290 nan 0.000 0.543 178 V N 1.626 121.383 119.914 -0.261 0.000 2.343 178 V HA -0.132 3.989 4.120 0.002 0.000 0.247 178 V C 3.335 179.417 176.094 -0.019 0.000 1.051 178 V CA 2.009 64.292 62.300 -0.029 0.000 1.036 178 V CB -0.906 30.950 31.823 0.055 0.000 0.654 178 V HN 0.478 nan 8.190 nan 0.000 0.451 179 A N -0.033 122.755 122.820 -0.052 0.000 1.902 179 A HA -0.271 4.050 4.320 0.002 0.000 0.217 179 A C 2.404 179.952 177.584 -0.060 0.000 1.181 179 A CA 2.135 54.147 52.037 -0.042 0.000 0.623 179 A CB -0.577 18.394 19.000 -0.047 0.000 0.818 179 A HN 0.489 nan 8.150 nan 0.000 0.443 180 R N -0.508 119.914 120.500 -0.128 0.000 2.081 180 R HA -0.093 4.248 4.340 0.002 0.000 0.235 180 R C 1.951 178.247 176.300 -0.007 0.000 1.131 180 R CA 1.678 57.660 56.100 -0.196 0.000 0.960 180 R CB -0.393 29.587 30.300 -0.532 0.000 0.856 180 R HN 0.317 nan 8.270 nan 0.000 0.436 181 V N 1.020 121.022 119.914 0.147 0.000 2.261 181 V HA -0.260 3.862 4.120 0.002 0.000 0.246 181 V C 2.420 178.583 176.094 0.115 0.000 1.047 181 V CA 2.006 64.444 62.300 0.230 0.000 1.015 181 V CB -0.533 31.420 31.823 0.217 0.000 0.642 181 V HN 0.394 nan 8.190 nan 0.000 0.446 182 R N 0.185 120.726 120.500 0.069 0.000 2.091 182 R HA -0.125 4.216 4.340 0.002 0.000 0.238 182 R C 1.900 178.220 176.300 0.034 0.000 1.136 182 R CA 1.095 57.222 56.100 0.045 0.000 0.959 182 R CB -0.235 30.082 30.300 0.030 0.000 0.856 182 R HN 0.369 nan 8.270 nan 0.000 0.437 183 K N -0.061 120.351 120.400 0.019 0.000 2.387 183 K HA 0.159 4.481 4.320 0.002 0.000 0.198 183 K C 0.745 177.351 176.600 0.011 0.000 1.022 183 K CA 0.239 56.530 56.287 0.007 0.000 1.128 183 K CB 1.100 33.593 32.500 -0.013 0.000 0.853 183 K HN -0.027 nan 8.250 nan 0.000 0.523 184 S N 0.710 116.432 115.700 0.036 0.000 2.572 184 S HA 0.113 4.584 4.470 0.002 0.000 0.228 184 S C 0.008 174.644 174.600 0.059 0.000 0.963 184 S CA -0.264 57.966 58.200 0.049 0.000 0.939 184 S CB 0.108 63.358 63.200 0.083 0.000 0.804 184 S HN 0.235 nan 8.310 nan 0.000 0.480 185 K N 0.664 121.093 120.400 0.048 0.000 3.071 185 K HA -0.220 4.101 4.320 0.002 0.000 0.265 185 K C 0.802 177.431 176.600 0.049 0.000 1.060 185 K CA 0.353 56.664 56.287 0.041 0.000 0.767 185 K CB -2.194 30.324 32.500 0.031 0.000 1.241 185 K HN 0.645 nan 8.250 nan 0.000 0.486 186 G N -0.133 108.707 108.800 0.065 0.000 2.157 186 G HA2 -0.301 3.660 3.960 0.002 0.000 0.248 186 G HA3 -0.301 3.660 3.960 0.002 0.000 0.248 186 G C 0.578 175.523 174.900 0.075 0.000 0.979 186 G CA 0.500 45.638 45.100 0.064 0.000 0.650 186 G HN 0.207 nan 8.290 nan 0.000 0.529 187 K N -0.837 119.622 120.400 0.099 0.000 2.374 187 K HA 0.296 4.617 4.320 0.002 0.000 0.196 187 K C -0.066 176.648 176.600 0.190 0.000 1.023 187 K CA -0.175 56.178 56.287 0.110 0.000 1.103 187 K CB 0.368 32.921 32.500 0.089 0.000 0.848 187 K HN 0.565 nan 8.250 nan 0.000 0.528 188 Y N 0.272 120.606 120.300 0.057 0.000 2.406 188 Y HA 0.512 5.063 4.550 0.002 0.000 0.340 188 Y C -1.295 174.672 175.900 0.112 0.000 0.975 188 Y CA -1.297 56.853 58.100 0.083 0.000 1.056 188 Y CB 1.561 40.053 38.460 0.055 0.000 1.210 188 Y HN -0.030 nan 8.280 nan 0.000 0.448 189 A N 4.961 127.559 122.820 -0.370 0.000 2.355 189 A HA 0.661 4.982 4.320 0.002 0.000 0.324 189 A C -2.421 174.930 177.584 -0.388 0.000 1.117 189 A CA -0.570 51.332 52.037 -0.224 0.000 0.785 189 A CB 0.906 19.835 19.000 -0.120 0.000 1.254 189 A HN 0.707 nan 8.150 nan 0.000 0.453 190 Y N 1.672 121.842 120.300 -0.218 0.000 2.350 190 Y HA 0.607 5.158 4.550 0.002 0.000 0.338 190 Y C -1.219 174.683 175.900 0.002 0.000 0.961 190 Y CA -1.217 56.827 58.100 -0.093 0.000 1.100 190 Y CB 1.413 39.953 38.460 0.133 0.000 1.179 190 Y HN 0.564 nan 8.280 nan 0.000 0.454 191 L N 8.001 128.984 121.223 -0.399 0.000 2.265 191 L HA 0.604 4.945 4.340 0.002 0.000 0.288 191 L C -0.548 175.992 176.870 -0.551 0.000 1.058 191 L CA -0.373 54.280 54.840 -0.311 0.000 0.809 191 L CB 0.669 42.690 42.059 -0.062 0.000 1.179 191 L HN 0.694 nan 8.230 nan 0.000 0.429 192 L N -0.104 120.908 121.223 -0.353 0.000 2.600 192 L HA 0.629 4.971 4.340 0.002 0.000 0.257 192 L C -0.958 175.848 176.870 -0.106 0.000 1.048 192 L CA -1.075 53.611 54.840 -0.257 0.000 0.869 192 L CB 1.923 43.855 42.059 -0.211 0.000 1.482 192 L HN 0.361 nan 8.230 nan 0.000 0.408 193 E N 0.590 120.764 120.200 -0.045 0.000 2.373 193 E HA 0.107 4.459 4.350 0.002 0.000 0.267 193 E C 0.887 177.513 176.600 0.044 0.000 1.032 193 E CA 0.423 56.809 56.400 -0.024 0.000 0.889 193 E CB 1.383 31.098 29.700 0.024 0.000 0.984 193 E HN 0.753 nan 8.360 nan 0.000 0.425 194 S N 1.631 117.330 115.700 -0.001 0.000 2.387 194 S HA -0.273 4.199 4.470 0.002 0.000 0.230 194 S C 1.983 176.670 174.600 0.145 0.000 1.035 194 S CA 1.877 60.099 58.200 0.037 0.000 1.014 194 S CB -0.917 62.266 63.200 -0.028 0.000 0.836 194 S HN 0.743 nan 8.310 nan 0.000 0.466 195 T N 1.343 116.010 114.554 0.189 0.000 2.652 195 T HA -0.113 4.238 4.350 0.002 0.000 0.267 195 T C 1.916 176.981 174.700 0.608 0.000 1.039 195 T CA 1.714 64.064 62.100 0.418 0.000 1.153 195 T CB -0.764 68.424 68.868 0.534 0.000 0.863 195 T HN 0.426 nan 8.240 nan 0.000 0.428 196 M N 1.343 121.216 119.600 0.455 0.000 2.132 196 M HA 0.003 4.485 4.480 0.002 0.000 0.263 196 M C 2.605 179.093 176.300 0.312 0.000 1.065 196 M CA 1.410 56.934 55.300 0.374 0.000 1.122 196 M CB -0.653 32.136 32.600 0.316 0.000 1.365 196 M HN 0.228 nan 8.290 nan 0.000 0.411 197 N N 0.952 119.801 118.700 0.248 0.000 2.069 197 N HA -0.175 4.566 4.740 0.002 0.000 0.191 197 N C 1.401 177.021 175.510 0.184 0.000 1.031 197 N CA 1.689 54.852 53.050 0.188 0.000 0.852 197 N CB -0.079 38.484 38.487 0.127 0.000 1.018 197 N HN 0.403 nan 8.380 nan 0.000 0.423 198 E N -1.386 118.952 120.200 0.230 0.000 2.150 198 E HA -0.189 4.162 4.350 0.002 0.000 0.193 198 E C 1.611 178.337 176.600 0.211 0.000 0.985 198 E CA 0.681 57.213 56.400 0.220 0.000 0.814 198 E CB -0.193 29.661 29.700 0.256 0.000 0.752 198 E HN 0.466 nan 8.360 nan 0.000 0.466 199 Y N 1.335 121.705 120.300 0.115 0.000 2.114 199 Y HA -0.230 4.320 4.550 0.000 0.000 0.284 199 Y C 1.967 177.819 175.900 -0.081 0.000 1.143 199 Y CA 1.298 59.300 58.100 -0.163 0.000 1.135 199 Y CB -0.065 38.124 38.460 -0.451 0.000 0.980 199 Y HN -0.039 nan 8.280 nan 0.000 0.499 200 I N 0.992 121.569 120.570 0.012 0.000 2.264 200 I HA -0.288 3.884 4.170 0.002 0.000 0.248 200 I C 2.401 178.465 176.117 -0.088 0.000 1.111 200 I CA 1.755 63.027 61.300 -0.047 0.000 1.382 200 I CB -1.495 36.569 38.000 0.106 0.000 1.060 200 I HN 0.438 nan 8.210 nan 0.000 0.418 201 E N 0.597 120.779 120.200 -0.030 0.000 2.209 201 E HA -0.222 4.129 4.350 0.002 0.000 0.196 201 E C 1.273 177.834 176.600 -0.066 0.000 0.993 201 E CA 0.936 57.324 56.400 -0.019 0.000 0.819 201 E CB 0.240 29.955 29.700 0.025 0.000 0.745 201 E HN 0.459 nan 8.360 nan 0.000 0.477 202 Q N 0.281 119.992 119.800 -0.148 0.000 2.204 202 Q HA 0.139 4.480 4.340 0.002 0.000 0.209 202 Q C -0.317 175.553 176.000 -0.217 0.000 0.861 202 Q CA 0.105 55.814 55.803 -0.156 0.000 0.971 202 Q CB 0.757 29.404 28.738 -0.151 0.000 1.095 202 Q HN 0.024 nan 8.270 nan 0.000 0.486 203 R N 0.921 121.277 120.500 -0.240 0.000 2.589 203 R HA 0.386 4.727 4.340 0.002 0.000 0.293 203 R C 0.074 176.314 176.300 -0.100 0.000 0.963 203 R CA -0.637 55.335 56.100 -0.213 0.000 0.905 203 R CB 1.325 31.451 30.300 -0.290 0.000 1.144 203 R HN -0.009 nan 8.270 nan 0.000 0.459 204 K N 2.578 122.939 120.400 -0.066 0.000 2.485 204 K HA 0.016 4.337 4.320 0.002 0.000 0.277 204 K C -1.519 175.068 176.600 -0.021 0.000 0.990 204 K CA -0.792 55.476 56.287 -0.032 0.000 0.994 204 K CB 0.312 32.801 32.500 -0.018 0.000 0.906 204 K HN 0.258 nan 8.250 nan 0.000 0.488 205 P HA 0.149 nan 4.420 nan 0.000 0.253 205 P C -0.828 176.468 177.300 -0.006 0.000 1.459 205 P CA -0.219 62.878 63.100 -0.005 0.000 0.908 205 P CB -0.264 31.439 31.700 0.004 0.000 1.470 206 c N 0.833 119.424 118.600 -0.015 0.000 4.028 206 c HA -0.120 4.452 4.570 0.002 0.000 0.300 206 c C 1.107 175.198 174.090 0.003 0.000 1.399 206 c CA 0.970 57.291 56.329 -0.012 0.000 2.051 206 c CB -2.936 39.567 42.510 -0.012 0.000 1.318 206 c HN 0.532 nan 8.230 nan 0.000 0.696 207 D N -0.728 119.678 120.400 0.010 0.000 2.469 207 D HA 0.151 4.792 4.640 0.002 0.000 0.215 207 D C 0.497 176.816 176.300 0.030 0.000 1.154 207 D CA 0.744 54.756 54.000 0.019 0.000 0.832 207 D CB 0.076 40.888 40.800 0.020 0.000 1.008 207 D HN 0.679 nan 8.370 nan 0.000 0.506 208 T N -1.626 112.948 114.554 0.033 0.000 2.940 208 T HA 0.749 5.100 4.350 0.002 0.000 0.288 208 T C 0.134 174.859 174.700 0.042 0.000 1.045 208 T CA -0.946 61.182 62.100 0.048 0.000 1.018 208 T CB 2.291 71.199 68.868 0.067 0.000 1.151 208 T HN 0.245 nan 8.240 nan 0.000 0.529 209 M N -0.507 119.122 119.600 0.048 0.000 2.578 209 M HA 0.582 5.063 4.480 0.002 0.000 0.276 209 M C -1.350 174.980 176.300 0.049 0.000 1.245 209 M CA -1.121 54.206 55.300 0.045 0.000 0.871 209 M CB 2.344 34.965 32.600 0.035 0.000 1.722 209 M HN 0.673 nan 8.290 nan 0.000 0.473 210 K N 2.370 122.800 120.400 0.050 0.000 2.297 210 K HA 0.534 4.855 4.320 0.002 0.000 0.286 210 K C -1.023 175.595 176.600 0.030 0.000 1.053 210 K CA -0.543 55.770 56.287 0.044 0.000 0.940 210 K CB 0.814 33.345 32.500 0.051 0.000 1.019 210 K HN 0.658 nan 8.250 nan 0.000 0.475 211 V N 1.120 121.045 119.914 0.019 0.000 2.628 211 V HA 0.885 5.007 4.120 0.002 0.000 0.306 211 V C 0.223 176.321 176.094 0.006 0.000 1.045 211 V CA 0.120 62.427 62.300 0.012 0.000 0.905 211 V CB 0.645 32.471 31.823 0.005 0.000 0.997 211 V HN 1.093 nan 8.190 nan 0.000 0.436 212 G N 2.460 111.265 108.800 0.009 0.000 2.757 212 G HA2 0.352 4.314 3.960 0.002 0.000 0.638 212 G HA3 0.352 4.314 3.960 0.002 0.000 0.638 212 G C 0.127 175.032 174.900 0.008 0.000 1.344 212 G CA -0.107 44.999 45.100 0.010 0.000 0.855 212 G HN 1.946 nan 8.290 nan 0.000 0.537 213 G N -0.572 108.234 108.800 0.010 0.000 2.557 213 G HA2 0.543 4.505 3.960 0.002 0.000 0.292 213 G HA3 0.543 4.505 3.960 0.002 0.000 0.292 213 G C 0.101 174.994 174.900 -0.013 0.000 1.237 213 G CA -0.181 44.920 45.100 0.000 0.000 0.978 213 G HN 0.843 nan 8.290 nan 0.000 0.498 214 N N -0.917 117.762 118.700 -0.036 0.000 2.508 214 N HA 0.150 4.892 4.740 0.002 0.000 0.264 214 N C 0.947 176.413 175.510 -0.074 0.000 1.216 214 N CA -0.568 52.435 53.050 -0.079 0.000 0.943 214 N CB 1.572 39.997 38.487 -0.104 0.000 1.113 214 N HN 0.132 nan 8.380 nan 0.000 0.447 215 L N 0.381 121.506 121.223 -0.163 0.000 2.446 215 L HA 0.125 4.466 4.340 0.002 0.000 0.219 215 L C 0.494 177.268 176.870 -0.160 0.000 1.116 215 L CA 0.973 55.724 54.840 -0.150 0.000 0.844 215 L CB -0.531 41.239 42.059 -0.483 0.000 0.970 215 L HN 0.682 nan 8.230 nan 0.000 0.457 216 D N -3.696 116.540 120.400 -0.273 0.000 2.768 216 D HA 0.362 5.004 4.640 0.002 0.000 0.327 216 D C -0.841 175.340 176.300 -0.198 0.000 1.302 216 D CA -0.675 53.199 54.000 -0.212 0.000 0.897 216 D CB 1.369 41.961 40.800 -0.348 0.000 1.420 216 D HN -0.267 nan 8.370 nan 0.000 0.494 217 S N -1.069 114.534 115.700 -0.162 0.000 2.672 217 S HA 0.670 5.141 4.470 0.002 0.000 0.291 217 S C -1.044 173.447 174.600 -0.181 0.000 1.145 217 S CA -0.650 57.451 58.200 -0.165 0.000 1.013 217 S CB 0.362 63.492 63.200 -0.117 0.000 1.017 217 S HN 0.620 nan 8.310 nan 0.000 0.487 218 K N 2.618 122.878 120.400 -0.234 0.000 2.056 218 K HA 0.868 5.189 4.320 0.002 0.000 0.252 218 K C -0.218 176.186 176.600 -0.327 0.000 0.900 218 K CA -1.316 54.820 56.287 -0.252 0.000 0.763 218 K CB 0.563 32.911 32.500 -0.253 0.000 1.558 218 K HN 0.674 nan 8.250 nan 0.000 0.448 219 G N -0.204 108.375 108.800 -0.368 0.000 2.677 219 G HA2 0.529 4.490 3.960 0.002 0.000 0.291 219 G HA3 0.529 4.490 3.960 0.002 0.000 0.291 219 G C -2.028 172.599 174.900 -0.454 0.000 1.435 219 G CA -0.587 44.232 45.100 -0.468 0.000 0.826 219 G HN 0.265 nan 8.290 nan 0.000 0.491 220 Y N -0.186 119.809 120.300 -0.509 0.000 2.334 220 Y HA 0.706 5.257 4.550 0.001 0.000 0.328 220 Y C 0.931 176.467 175.900 -0.607 0.000 1.130 220 Y CA -0.854 56.899 58.100 -0.578 0.000 1.163 220 Y CB 2.029 39.983 38.460 -0.842 0.000 1.207 220 Y HN 0.725 nan 8.280 nan 0.000 0.471 221 G N 2.348 111.174 108.800 0.044 0.000 2.574 221 G HA2 0.587 4.549 3.960 0.002 0.000 0.299 221 G HA3 0.587 4.549 3.960 0.002 0.000 0.299 221 G C -1.309 173.978 174.900 0.645 0.000 1.298 221 G CA -0.881 44.432 45.100 0.354 0.000 0.952 221 G HN 0.410 nan 8.290 nan 0.000 0.477 222 I N 1.260 122.159 120.570 0.548 0.000 2.441 222 I HA 0.414 4.585 4.170 0.002 0.000 0.287 222 I C 0.728 176.938 176.117 0.156 0.000 1.049 222 I CA -0.331 61.150 61.300 0.303 0.000 1.381 222 I CB 0.916 39.018 38.000 0.170 0.000 1.409 222 I HN 0.509 nan 8.210 nan 0.000 0.523 223 A N 5.704 128.511 122.820 -0.022 0.000 2.337 223 A HA 0.842 5.164 4.320 0.002 0.000 0.329 223 A C 0.027 177.470 177.584 -0.234 0.000 1.146 223 A CA -0.391 51.458 52.037 -0.313 0.000 0.800 223 A CB 1.256 19.908 19.000 -0.581 0.000 1.220 223 A HN 0.776 nan 8.150 nan 0.000 0.472 224 T N -0.293 114.104 114.554 -0.261 0.000 2.906 224 T HA 0.774 5.126 4.350 0.002 0.000 0.295 224 T C -3.179 171.383 174.700 -0.230 0.000 1.075 224 T CA -2.139 59.840 62.100 -0.201 0.000 1.005 224 T CB 1.504 70.286 68.868 -0.144 0.000 1.136 224 T HN 0.327 nan 8.240 nan 0.000 0.498 225 P HA 0.187 nan 4.420 nan 0.000 0.269 225 P C -0.263 176.937 177.300 -0.167 0.000 1.209 225 P CA -0.549 62.434 63.100 -0.196 0.000 0.776 225 P CB 0.360 31.964 31.700 -0.159 0.000 0.876 226 K N 1.915 122.214 120.400 -0.169 0.000 2.504 226 K HA 0.058 4.380 4.320 0.002 0.000 0.278 226 K C 1.456 177.998 176.600 -0.095 0.000 1.025 226 K CA 1.505 57.715 56.287 -0.128 0.000 1.093 226 K CB -0.840 31.588 32.500 -0.121 0.000 0.873 226 K HN 0.901 nan 8.250 nan 0.000 0.483 227 G N 2.074 110.828 108.800 -0.077 0.000 2.162 227 G HA2 -0.303 3.658 3.960 0.002 0.000 0.260 227 G HA3 -0.303 3.658 3.960 0.002 0.000 0.260 227 G C 0.305 175.169 174.900 -0.059 0.000 0.976 227 G CA 0.694 45.759 45.100 -0.058 0.000 0.655 227 G HN 0.660 nan 8.290 nan 0.000 0.533 228 S N 0.068 115.723 115.700 -0.075 0.000 2.568 228 S HA 0.428 4.899 4.470 0.002 0.000 0.282 228 S C 1.885 176.449 174.600 -0.059 0.000 1.338 228 S CA 0.956 59.110 58.200 -0.077 0.000 1.045 228 S CB 0.812 63.952 63.200 -0.100 0.000 0.873 228 S HN 1.571 nan 8.310 nan 0.000 0.516 229 S N 4.074 119.741 115.700 -0.056 0.000 2.603 229 S HA 0.123 4.595 4.470 0.002 0.000 0.220 229 S C 1.427 176.006 174.600 -0.036 0.000 0.967 229 S CA 0.035 58.212 58.200 -0.038 0.000 0.920 229 S CB -0.331 62.849 63.200 -0.033 0.000 0.773 229 S HN 0.710 nan 8.310 nan 0.000 0.529 230 L N 0.720 121.907 121.223 -0.060 0.000 2.354 230 L HA 0.250 4.591 4.340 0.002 0.000 0.212 230 L C 2.730 179.587 176.870 -0.022 0.000 1.091 230 L CA 0.602 55.408 54.840 -0.056 0.000 0.828 230 L CB -0.842 41.136 42.059 -0.135 0.000 0.973 230 L HN 0.505 nan 8.230 nan 0.000 0.461 231 G N 0.686 109.465 108.800 -0.034 0.000 2.599 231 G HA2 -0.435 3.526 3.960 0.002 0.000 0.219 231 G HA3 -0.435 3.526 3.960 0.002 0.000 0.219 231 G C 1.297 176.202 174.900 0.008 0.000 1.193 231 G CA 1.488 46.576 45.100 -0.019 0.000 0.778 231 G HN 0.388 nan 8.290 nan 0.000 0.589 232 N N 1.232 119.938 118.700 0.010 0.000 2.084 232 N HA 0.007 4.748 4.740 0.002 0.000 0.190 232 N C 2.391 177.921 175.510 0.034 0.000 1.030 232 N CA 1.973 55.035 53.050 0.020 0.000 0.849 232 N CB -0.547 37.949 38.487 0.016 0.000 1.012 232 N HN 0.285 nan 8.380 nan 0.000 0.423 233 A N -0.075 122.771 122.820 0.044 0.000 1.930 233 A HA -0.036 4.285 4.320 0.002 0.000 0.217 233 A C 2.456 180.084 177.584 0.074 0.000 1.175 233 A CA 1.504 53.580 52.037 0.065 0.000 0.627 233 A CB -0.835 18.220 19.000 0.091 0.000 0.815 233 A HN 0.188 nan 8.150 nan 0.000 0.443 234 V N 0.726 120.686 119.914 0.076 0.000 2.295 234 V HA -0.260 3.861 4.120 0.002 0.000 0.246 234 V C 2.446 178.576 176.094 0.059 0.000 1.049 234 V CA 2.342 64.689 62.300 0.078 0.000 1.024 234 V CB -1.046 30.817 31.823 0.068 0.000 0.648 234 V HN 0.747 nan 8.190 nan 0.000 0.447 235 N N 0.277 119.010 118.700 0.054 0.000 2.069 235 N HA -0.152 4.589 4.740 0.002 0.000 0.191 235 N C 1.686 177.220 175.510 0.040 0.000 1.031 235 N CA 1.651 54.734 53.050 0.055 0.000 0.852 235 N CB -0.314 38.202 38.487 0.049 0.000 1.018 235 N HN 0.434 nan 8.380 nan 0.000 0.423 236 L N -0.286 120.956 121.223 0.032 0.000 2.042 236 L HA -0.147 4.195 4.340 0.002 0.000 0.210 236 L C 2.441 179.310 176.870 -0.002 0.000 1.076 236 L CA 1.306 56.157 54.840 0.019 0.000 0.749 236 L CB -0.721 41.353 42.059 0.025 0.000 0.893 236 L HN 0.249 nan 8.230 nan 0.000 0.432 237 A N -0.302 122.517 122.820 -0.001 0.000 1.902 237 A HA -0.137 4.184 4.320 0.002 0.000 0.217 237 A C 2.352 179.890 177.584 -0.076 0.000 1.181 237 A CA 1.706 53.707 52.037 -0.060 0.000 0.623 237 A CB -0.773 18.216 19.000 -0.018 0.000 0.818 237 A HN 0.191 nan 8.150 nan 0.000 0.443 238 V N 0.314 120.225 119.914 -0.005 0.000 2.343 238 V HA -0.250 3.871 4.120 0.002 0.000 0.247 238 V C 2.564 178.672 176.094 0.023 0.000 1.051 238 V CA 1.824 64.143 62.300 0.033 0.000 1.036 238 V CB -0.733 31.156 31.823 0.110 0.000 0.654 238 V HN 0.566 nan 8.190 nan 0.000 0.451 239 L N -0.021 121.211 121.223 0.015 0.000 2.012 239 L HA -0.264 4.078 4.340 0.002 0.000 0.210 239 L C 2.601 179.460 176.870 -0.019 0.000 1.073 239 L CA 2.359 57.204 54.840 0.007 0.000 0.748 239 L CB -0.706 41.357 42.059 0.008 0.000 0.891 239 L HN 0.374 nan 8.230 nan 0.000 0.431 240 K N 0.732 121.098 120.400 -0.058 0.000 2.025 240 K HA -0.148 4.173 4.320 0.002 0.000 0.207 240 K C 2.179 178.712 176.600 -0.112 0.000 1.049 240 K CA 1.065 57.296 56.287 -0.093 0.000 0.933 240 K CB -0.056 32.353 32.500 -0.152 0.000 0.714 240 K HN 0.211 nan 8.250 nan 0.000 0.438 241 L N 1.082 122.218 121.223 -0.145 0.000 2.083 241 L HA -0.193 4.148 4.340 0.002 0.000 0.209 241 L C 2.355 179.212 176.870 -0.023 0.000 1.083 241 L CA 1.439 56.215 54.840 -0.106 0.000 0.752 241 L CB -0.650 41.347 42.059 -0.103 0.000 0.899 241 L HN 0.362 nan 8.230 nan 0.000 0.433 242 N N 0.297 118.999 118.700 0.005 0.000 2.106 242 N HA -0.199 4.542 4.740 0.002 0.000 0.188 242 N C 1.765 177.285 175.510 0.016 0.000 1.029 242 N CA 1.346 54.416 53.050 0.034 0.000 0.848 242 N CB 0.079 38.595 38.487 0.048 0.000 1.007 242 N HN 0.290 nan 8.380 nan 0.000 0.423 243 E N -0.311 119.890 120.200 0.001 0.000 2.208 243 E HA -0.137 4.214 4.350 0.002 0.000 0.193 243 E C 1.688 178.289 176.600 0.001 0.000 0.988 243 E CA 0.563 56.964 56.400 0.001 0.000 0.828 243 E CB -0.049 29.650 29.700 -0.003 0.000 0.763 243 E HN 0.569 nan 8.360 nan 0.000 0.478 244 Q N -0.440 119.356 119.800 -0.005 0.000 2.437 244 Q HA -0.050 4.292 4.340 0.002 0.000 0.210 244 Q C 1.409 177.416 176.000 0.013 0.000 0.972 244 Q CA 0.659 56.463 55.803 0.002 0.000 0.903 244 Q CB 0.214 28.949 28.738 -0.005 0.000 0.967 244 Q HN 0.454 nan 8.270 nan 0.000 0.486 245 G N 0.924 109.734 108.800 0.018 0.000 2.245 245 G HA2 -0.362 3.599 3.960 0.002 0.000 0.264 245 G HA3 -0.362 3.599 3.960 0.002 0.000 0.264 245 G C 0.716 175.642 174.900 0.044 0.000 0.985 245 G CA 0.472 45.591 45.100 0.031 0.000 0.625 245 G HN 0.382 nan 8.290 nan 0.000 0.536 246 L N 0.698 121.940 121.223 0.032 0.000 2.103 246 L HA -0.080 4.261 4.340 0.002 0.000 0.215 246 L C 2.618 179.525 176.870 0.061 0.000 1.080 246 L CA 2.846 57.708 54.840 0.035 0.000 0.764 246 L CB -0.392 41.673 42.059 0.009 0.000 0.890 246 L HN 0.500 nan 8.230 nan 0.000 0.435 247 L N -1.199 120.075 121.223 0.086 0.000 2.093 247 L HA -0.156 4.185 4.340 0.002 0.000 0.208 247 L C 2.228 179.229 176.870 0.219 0.000 1.085 247 L CA 1.100 56.043 54.840 0.172 0.000 0.755 247 L CB -0.837 41.352 42.059 0.216 0.000 0.904 247 L HN 0.251 nan 8.230 nan 0.000 0.435 248 D N 0.265 120.749 120.400 0.141 0.000 2.117 248 D HA -0.182 4.459 4.640 0.002 0.000 0.197 248 D C 2.142 178.529 176.300 0.145 0.000 0.987 248 D CA 1.079 55.153 54.000 0.123 0.000 0.829 248 D CB 0.000 40.842 40.800 0.070 0.000 0.961 248 D HN 0.170 nan 8.370 nan 0.000 0.460 249 K N 0.369 120.841 120.400 0.121 0.000 2.063 249 K HA -0.087 4.235 4.320 0.002 0.000 0.208 249 K C 2.240 178.943 176.600 0.172 0.000 1.048 249 K CA 0.708 57.064 56.287 0.115 0.000 0.928 249 K CB -0.119 32.426 32.500 0.075 0.000 0.713 249 K HN 0.129 nan 8.250 nan 0.000 0.442 250 L N 0.636 121.985 121.223 0.210 0.000 2.141 250 L HA -0.149 4.192 4.340 0.002 0.000 0.209 250 L C 2.603 179.860 176.870 0.645 0.000 1.094 250 L CA 1.057 56.096 54.840 0.333 0.000 0.763 250 L CB -0.367 41.721 42.059 0.047 0.000 0.908 250 L HN 0.197 nan 8.230 nan 0.000 0.437 251 K N 0.434 121.186 120.400 0.586 0.000 2.026 251 K HA -0.181 4.140 4.320 0.002 0.000 0.208 251 K C 1.917 178.831 176.600 0.523 0.000 1.048 251 K CA 1.585 58.167 56.287 0.491 0.000 0.929 251 K CB 0.058 32.648 32.500 0.150 0.000 0.713 251 K HN 0.279 nan 8.250 nan 0.000 0.439 252 N N 1.137 120.066 118.700 0.381 0.000 2.188 252 N HA -0.173 4.569 4.740 0.002 0.000 0.184 252 N C 1.543 177.236 175.510 0.304 0.000 1.018 252 N CA 1.054 54.329 53.050 0.375 0.000 0.858 252 N CB -0.159 38.453 38.487 0.209 0.000 0.989 252 N HN 0.271 nan 8.380 nan 0.000 0.426 253 K N -0.321 120.194 120.400 0.192 0.000 2.063 253 K HA -0.132 4.190 4.320 0.002 0.000 0.208 253 K C 1.341 177.845 176.600 -0.161 0.000 1.048 253 K CA 1.347 57.583 56.287 -0.085 0.000 0.928 253 K CB -0.111 32.228 32.500 -0.268 0.000 0.713 253 K HN 0.211 nan 8.250 nan 0.000 0.442 254 W N -1.364 120.139 121.300 0.339 0.000 2.996 254 W HA 0.128 4.800 4.660 0.020 0.000 0.270 254 W C 1.769 178.356 176.519 0.113 0.000 1.280 254 W CA -0.778 56.688 57.345 0.201 0.000 1.549 254 W CB 0.224 29.785 29.460 0.168 0.000 1.079 254 W HN 0.157 nan 8.180 nan 0.000 0.629 255 W N -1.755 119.681 121.300 0.227 0.000 3.008 255 W HA -0.018 4.641 4.660 -0.003 0.000 0.273 255 W C 1.831 178.230 176.519 -0.201 0.000 1.012 255 W CA 0.590 57.943 57.345 0.013 0.000 1.885 255 W CB -1.188 28.152 29.460 -0.199 0.000 1.150 255 W HN -0.204 nan 8.180 nan 0.000 0.564 256 Y N 1.507 122.029 120.300 0.370 0.000 2.163 256 Y HA -0.194 4.354 4.550 -0.004 0.000 0.288 256 Y C 2.140 178.107 175.900 0.111 0.000 1.136 256 Y CA 1.438 59.654 58.100 0.194 0.000 1.147 256 Y CB -1.067 37.485 38.460 0.154 0.000 0.987 256 Y HN -0.119 nan 8.280 nan 0.000 0.509 257 D N -0.128 120.393 120.400 0.202 0.000 2.309 257 D HA -0.113 4.528 4.640 0.002 0.000 0.212 257 D C 1.568 177.887 176.300 0.032 0.000 0.968 257 D CA 0.973 55.018 54.000 0.075 0.000 0.882 257 D CB -0.106 40.690 40.800 -0.006 0.000 0.918 257 D HN 0.239 nan 8.370 nan 0.000 0.503 258 K N 0.416 120.847 120.400 0.051 0.000 2.404 258 K HA 0.129 4.451 4.320 0.002 0.000 0.194 258 K C 1.014 177.595 176.600 -0.031 0.000 1.023 258 K CA -0.091 56.219 56.287 0.039 0.000 1.094 258 K CB 0.317 32.923 32.500 0.175 0.000 0.841 258 K HN 0.008 nan 8.250 nan 0.000 0.523 259 G N 2.436 111.222 108.800 -0.024 0.000 2.380 259 G HA2 -0.008 3.953 3.960 0.002 0.000 0.242 259 G HA3 -0.008 3.953 3.960 0.002 0.000 0.242 259 G C 0.435 175.316 174.900 -0.032 0.000 1.298 259 G CA -0.156 44.914 45.100 -0.050 0.000 0.878 259 G HN 0.341 nan 8.290 nan 0.000 0.542 260 E N 0.467 120.635 120.200 -0.054 0.000 2.715 260 E HA 0.145 4.496 4.350 0.002 0.000 0.224 260 E C 0.247 176.833 176.600 -0.024 0.000 0.962 260 E CA -0.480 55.902 56.400 -0.031 0.000 1.145 260 E CB -0.052 29.627 29.700 -0.036 0.000 1.083 260 E HN 0.355 nan 8.360 nan 0.000 0.506 261 c N 0.000 118.585 118.600 -0.024 0.000 2.653 261 c HA 0.000 4.571 4.570 0.002 0.000 0.325 261 c CA 0.000 56.321 56.329 -0.013 0.000 1.963 261 c CB 0.000 42.499 42.510 -0.019 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568