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 3mn6_1_A DATA FIRST_RESID 5 DATA SEQUENCE VAALVVDNGS GMCKAGFAGD DAPRAVFPSI VGRPRXXXXX XXXXXXDSYV DATA SEQUENCE GDEAQSKRGI LTLKYPIEHG IVTNWDDMEK IWHHTFYNEL RVAPEEHPVL DATA SEQUENCE LTEAPLNPKA NREKMTQIMF ETFNTPAMYV AIQAVLSLYA SGRTTGIVLD DATA SEQUENCE SGDGVSHTVP IYEGYALPHA ILRLDLAGRD LTDYLMKILT ERGYSFTTTE DATA SEQUENCE EREIVRDIKE KLCYVALDFE QEMATAASSS SLEKSYELKD GQVITIGNER DATA SEQUENCE FRCPEALFQP SFLGMEACGI HETTYNSIMK CDVDIRKDLY ANTVLSGGTT DATA SEQUENCE MYPGIADRMQ KEITALAPST MKIKIIAPPE RKYSVWIGGS ILASLSTFQQ DATA SEQUENCE MWISKQEYDE SGPSIVHRKC F 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.153 176.094 0.099 0.000 1.182 5 V CA 0.000 62.322 62.300 0.037 0.000 1.235 5 V CB 0.000 31.806 31.823 -0.029 0.000 1.184 6 A N 3.103 126.041 122.820 0.196 0.000 2.327 6 A HA 0.918 5.190 4.320 -0.080 0.000 0.283 6 A C 0.429 178.175 177.584 0.271 0.000 1.127 6 A CA 0.369 52.549 52.037 0.238 0.000 0.810 6 A CB 1.024 20.198 19.000 0.289 0.000 1.066 6 A HN 2.174 nan 8.150 nan 0.000 0.492 7 A N 1.815 124.751 122.820 0.195 0.000 2.366 7 A HA 0.602 4.874 4.320 -0.080 0.000 0.249 7 A C -0.046 177.598 177.584 0.102 0.000 1.084 7 A CA -0.243 51.879 52.037 0.141 0.000 0.794 7 A CB 0.064 19.232 19.000 0.280 0.000 1.034 7 A HN 0.830 nan 8.150 nan 0.000 0.491 8 L N 1.038 122.273 121.223 0.019 0.000 2.325 8 L HA 0.520 4.811 4.340 -0.080 0.000 0.278 8 L C -0.810 176.058 176.870 -0.003 0.000 1.023 8 L CA -0.853 53.939 54.840 -0.080 0.000 0.811 8 L CB 1.688 43.659 42.059 -0.147 0.000 1.249 8 L HN 0.379 nan 8.230 nan 0.000 0.431 9 V N 3.602 123.497 119.914 -0.031 0.000 2.384 9 V HA 0.418 4.490 4.120 -0.080 0.000 0.287 9 V C -0.174 175.978 176.094 0.096 0.000 1.020 9 V CA -0.573 61.665 62.300 -0.103 0.000 0.850 9 V CB 1.956 33.430 31.823 -0.582 0.000 0.987 9 V HN 0.440 nan 8.190 nan 0.000 0.436 10 V N 3.564 123.526 119.914 0.079 0.000 2.444 10 V HA 0.501 4.573 4.120 -0.080 0.000 0.294 10 V C -0.836 175.358 176.094 0.166 0.000 1.022 10 V CA -0.496 61.898 62.300 0.156 0.000 0.850 10 V CB 1.977 33.863 31.823 0.104 0.000 0.992 10 V HN 0.918 nan 8.190 nan 0.000 0.426 11 D N 3.711 124.240 120.400 0.215 0.000 2.454 11 D HA 0.363 4.955 4.640 -0.080 0.000 0.247 11 D C -0.492 175.862 176.300 0.089 0.000 1.129 11 D CA -0.367 53.732 54.000 0.165 0.000 0.877 11 D CB 0.845 41.785 40.800 0.233 0.000 1.082 11 D HN 0.594 nan 8.370 nan 0.000 0.537 12 N N 1.969 120.713 118.700 0.073 0.000 2.422 12 N HA 0.637 5.329 4.740 -0.080 0.000 0.266 12 N C 0.095 175.587 175.510 -0.030 0.000 1.007 12 N CA -0.648 52.394 53.050 -0.014 0.000 0.941 12 N CB 2.047 40.522 38.487 -0.019 0.000 1.115 12 N HN 0.364 nan 8.380 nan 0.000 0.492 13 G N -0.382 108.377 108.800 -0.068 0.000 2.735 13 G HA2 0.269 4.181 3.960 -0.080 0.000 0.301 13 G HA3 0.269 4.181 3.960 -0.080 0.000 0.301 13 G C 0.382 175.240 174.900 -0.069 0.000 1.279 13 G CA -0.644 44.426 45.100 -0.051 0.000 1.019 13 G HN 0.450 nan 8.290 nan 0.000 0.497 14 S N -0.632 115.036 115.700 -0.053 0.000 2.382 14 S HA -0.071 4.351 4.470 -0.080 0.000 0.228 14 S C 2.150 176.729 174.600 -0.035 0.000 1.027 14 S CA 1.646 59.810 58.200 -0.059 0.000 0.991 14 S CB -0.115 63.040 63.200 -0.074 0.000 0.823 14 S HN 0.820 nan 8.310 nan 0.000 0.469 15 G N 0.087 108.864 108.800 -0.038 0.000 2.763 15 G HA2 0.329 4.241 3.960 -0.080 0.000 0.205 15 G HA3 0.329 4.241 3.960 -0.080 0.000 0.205 15 G C 0.286 175.158 174.900 -0.048 0.000 1.137 15 G CA -0.058 45.030 45.100 -0.020 0.000 0.839 15 G HN 0.212 nan 8.290 nan 0.000 0.596 16 M N 0.281 119.829 119.600 -0.086 0.000 2.530 16 M HA 0.462 4.894 4.480 -0.080 0.000 0.307 16 M C -1.410 174.752 176.300 -0.231 0.000 1.161 16 M CA -0.760 54.451 55.300 -0.148 0.000 0.903 16 M CB 1.651 34.195 32.600 -0.094 0.000 1.711 16 M HN -0.057 nan 8.290 nan 0.000 0.451 17 C N 2.367 121.385 119.300 -0.471 0.000 2.351 17 C HA 0.671 5.083 4.460 -0.080 0.000 0.326 17 C C -0.060 174.640 174.990 -0.483 0.000 1.272 17 C CA -0.765 57.916 59.018 -0.560 0.000 1.650 17 C CB 1.026 28.191 27.740 -0.960 0.000 2.257 17 C HN 0.700 nan 8.230 nan 0.000 0.505 18 K N 2.183 122.474 120.400 -0.181 0.000 2.376 18 K HA 0.822 5.094 4.320 -0.080 0.000 0.257 18 K C -0.677 175.938 176.600 0.025 0.000 0.939 18 K CA 0.052 56.273 56.287 -0.110 0.000 0.809 18 K CB 1.654 34.136 32.500 -0.030 0.000 1.121 18 K HN 0.810 nan 8.250 nan 0.000 0.425 19 A N 1.368 124.159 122.820 -0.048 0.000 2.539 19 A HA 0.943 5.215 4.320 -0.080 0.000 0.296 19 A C -0.482 177.125 177.584 0.039 0.000 1.073 19 A CA -0.139 51.983 52.037 0.141 0.000 0.700 19 A CB 1.798 20.863 19.000 0.109 0.000 1.296 19 A HN 0.754 nan 8.150 nan 0.000 0.405 20 G N -0.495 108.461 108.800 0.261 0.000 2.393 20 G HA2 0.535 4.447 3.960 -0.080 0.000 0.264 20 G HA3 0.535 4.447 3.960 -0.080 0.000 0.264 20 G C -1.777 173.159 174.900 0.059 0.000 1.221 20 G CA -0.569 44.620 45.100 0.148 0.000 0.912 20 G HN 0.665 nan 8.290 nan 0.000 0.483 21 F N 1.599 121.768 119.950 0.365 0.000 2.436 21 F HA 0.695 5.176 4.527 -0.077 0.000 0.340 21 F C 0.957 176.861 175.800 0.175 0.000 1.113 21 F CA -0.269 57.848 58.000 0.196 0.000 1.022 21 F CB 2.037 41.100 39.000 0.106 0.000 1.128 21 F HN 0.642 nan 8.300 nan 0.000 0.466 22 A N 2.066 125.004 122.820 0.197 0.000 2.548 22 A HA 0.421 4.693 4.320 -0.080 0.000 0.247 22 A C 1.237 178.892 177.584 0.117 0.000 1.067 22 A CA 0.940 53.011 52.037 0.057 0.000 0.757 22 A CB -0.814 18.224 19.000 0.063 0.000 0.996 22 A HN 1.569 nan 8.150 nan 0.000 0.504 23 G N 2.313 111.153 108.800 0.066 0.000 2.284 23 G HA2 -0.178 3.733 3.960 -0.080 0.000 0.216 23 G HA3 -0.178 3.733 3.960 -0.080 0.000 0.216 23 G C -0.011 174.965 174.900 0.127 0.000 1.009 23 G CA 0.221 45.371 45.100 0.083 0.000 0.625 23 G HN 0.784 nan 8.290 nan 0.000 0.501 24 D N 1.319 121.854 120.400 0.224 0.000 2.357 24 D HA 0.410 5.002 4.640 -0.080 0.000 0.242 24 D C 1.208 177.682 176.300 0.291 0.000 1.153 24 D CA 0.332 54.479 54.000 0.246 0.000 0.918 24 D CB 0.778 41.762 40.800 0.307 0.000 1.181 24 D HN 0.369 nan 8.370 nan 0.000 0.435 25 D N -0.904 119.611 120.400 0.192 0.000 2.339 25 D HA 0.174 4.766 4.640 -0.080 0.000 0.217 25 D C -0.216 176.185 176.300 0.169 0.000 1.050 25 D CA -0.265 53.843 54.000 0.180 0.000 0.856 25 D CB 0.222 41.080 40.800 0.095 0.000 0.922 25 D HN 0.270 nan 8.370 nan 0.000 0.518 26 A N 0.649 123.511 122.820 0.070 0.000 2.604 26 A HA 0.589 4.861 4.320 -0.080 0.000 0.295 26 A C -2.948 174.152 177.584 -0.807 0.000 1.067 26 A CA -1.338 50.525 52.037 -0.291 0.000 0.683 26 A CB 1.536 20.383 19.000 -0.255 0.000 1.281 26 A HN -0.077 nan 8.150 nan 0.000 0.407 27 P HA 0.244 nan 4.420 nan 0.000 0.272 27 P C 0.010 176.927 177.300 -0.639 0.000 1.223 27 P CA -0.097 62.104 63.100 -1.499 0.000 0.784 27 P CB 0.866 31.641 31.700 -1.541 0.000 0.923 28 R N 0.809 121.103 120.500 -0.344 0.000 2.254 28 R HA 0.305 4.597 4.340 -0.080 0.000 0.195 28 R C 0.437 176.673 176.300 -0.106 0.000 0.957 28 R CA 0.371 56.389 56.100 -0.137 0.000 1.024 28 R CB 0.424 30.749 30.300 0.042 0.000 0.952 28 R HN 0.551 nan 8.270 nan 0.000 0.484 29 A N 0.777 123.529 122.820 -0.114 0.000 2.398 29 A HA 0.565 4.837 4.320 -0.080 0.000 0.301 29 A C -1.081 176.524 177.584 0.036 0.000 1.041 29 A CA -0.496 51.551 52.037 0.017 0.000 0.711 29 A CB 1.949 21.011 19.000 0.103 0.000 1.240 29 A HN -0.047 nan 8.150 nan 0.000 0.420 30 V N 3.181 123.148 119.914 0.089 0.000 2.525 30 V HA 0.760 4.832 4.120 -0.080 0.000 0.299 30 V C -0.969 175.230 176.094 0.175 0.000 1.034 30 V CA -0.382 61.938 62.300 0.032 0.000 0.863 30 V CB 0.780 32.592 31.823 -0.019 0.000 0.999 30 V HN 1.033 nan 8.190 nan 0.000 0.423 31 F N 3.783 123.737 119.950 0.007 0.000 2.668 31 F HA 0.920 5.397 4.527 -0.083 0.000 0.309 31 F C -3.247 172.550 175.800 -0.005 0.000 1.117 31 F CA -3.100 54.906 58.000 0.009 0.000 0.951 31 F CB 1.460 40.478 39.000 0.031 0.000 1.323 31 F HN 0.241 nan 8.300 nan 0.000 0.451 32 P HA 0.204 nan 4.420 nan 0.000 0.276 32 P C -0.553 176.756 177.300 0.016 0.000 1.230 32 P CA -0.283 62.832 63.100 0.025 0.000 0.776 32 P CB 1.174 32.903 31.700 0.048 0.000 0.888 33 S N 3.133 118.793 115.700 -0.068 0.000 4.175 33 S HA 0.238 4.660 4.470 -0.080 0.000 0.193 33 S C 0.416 174.953 174.600 -0.106 0.000 1.373 33 S CA -0.010 58.138 58.200 -0.086 0.000 0.908 33 S CB -1.281 61.854 63.200 -0.108 0.000 1.547 33 S HN 0.332 nan 8.310 nan 0.000 0.440 34 I N 1.247 121.741 120.570 -0.127 0.000 2.545 34 I HA 0.423 4.545 4.170 -0.080 0.000 0.292 34 I C -0.716 175.279 176.117 -0.203 0.000 1.040 34 I CA -0.837 60.293 61.300 -0.282 0.000 1.068 34 I CB 2.218 40.035 38.000 -0.305 0.000 1.251 34 I HN 0.017 nan 8.210 nan 0.000 0.424 35 V N 4.398 124.173 119.914 -0.231 0.000 2.487 35 V HA 0.719 4.791 4.120 -0.080 0.000 0.298 35 V C 0.283 176.307 176.094 -0.118 0.000 1.028 35 V CA -0.499 61.717 62.300 -0.140 0.000 0.860 35 V CB 1.580 33.335 31.823 -0.112 0.000 0.991 35 V HN 0.879 nan 8.190 nan 0.000 0.427 36 G N 3.617 112.393 108.800 -0.041 0.000 2.420 36 G HA2 0.787 4.699 3.960 -0.080 0.000 0.331 36 G HA3 0.787 4.699 3.960 -0.080 0.000 0.331 36 G C -1.010 173.928 174.900 0.063 0.000 1.168 36 G CA -0.750 44.355 45.100 0.009 0.000 0.936 36 G HN 0.640 nan 8.290 nan 0.000 0.479 37 R N 1.826 122.356 120.500 0.050 0.000 2.584 37 R HA 0.423 4.715 4.340 -0.080 0.000 0.276 37 R C -2.869 173.463 176.300 0.053 0.000 1.046 37 R CA -1.606 54.522 56.100 0.046 0.000 0.906 37 R CB 2.580 32.885 30.300 0.008 0.000 1.215 37 R HN 0.288 nan 8.270 nan 0.000 0.449 38 P HA -0.075 nan 4.420 nan 0.000 0.263 38 P C -0.530 176.788 177.300 0.031 0.000 1.168 38 P CA 0.507 63.638 63.100 0.052 0.000 0.759 38 P CB 0.467 32.195 31.700 0.046 0.000 0.782 52 S N -0.726 114.770 115.700 -0.340 0.000 2.535 52 S HA 0.585 5.007 4.470 -0.080 0.000 0.272 52 S C -2.027 172.290 174.600 -0.471 0.000 1.149 52 S CA -0.580 57.457 58.200 -0.271 0.000 0.888 52 S CB 1.609 64.724 63.200 -0.142 0.000 1.110 52 S HN 0.210 nan 8.310 nan 0.000 0.463 53 Y N 0.653 120.922 120.300 -0.051 0.000 2.446 53 Y HA 0.701 5.203 4.550 -0.079 0.000 0.345 53 Y C -0.249 175.574 175.900 -0.129 0.000 0.984 53 Y CA -0.939 57.118 58.100 -0.071 0.000 1.058 53 Y CB 1.608 40.031 38.460 -0.062 0.000 1.220 53 Y HN 0.372 nan 8.280 nan 0.000 0.455 54 V N 2.061 121.935 119.914 -0.067 0.000 2.604 54 V HA 0.837 4.908 4.120 -0.080 0.000 0.305 54 V C 0.452 176.315 176.094 -0.386 0.000 1.043 54 V CA -0.229 61.897 62.300 -0.290 0.000 0.888 54 V CB 0.907 32.420 31.823 -0.516 0.000 0.995 54 V HN 1.117 nan 8.190 nan 0.000 0.429 55 G N 3.588 112.272 108.800 -0.193 0.000 2.514 55 G HA2 -0.246 3.666 3.960 -0.080 0.000 0.265 55 G HA3 -0.246 3.666 3.960 -0.080 0.000 0.265 55 G C 0.518 175.410 174.900 -0.015 0.000 1.150 55 G CA 0.562 45.641 45.100 -0.035 0.000 0.959 55 G HN 0.605 nan 8.290 nan 0.000 0.556 56 D N 0.492 120.903 120.400 0.017 0.000 2.117 56 D HA -0.064 4.528 4.640 -0.080 0.000 0.197 56 D C 2.126 178.417 176.300 -0.016 0.000 0.987 56 D CA 1.529 55.541 54.000 0.020 0.000 0.829 56 D CB -0.198 40.627 40.800 0.042 0.000 0.961 56 D HN 0.603 nan 8.370 nan 0.000 0.460 57 E N 0.506 120.693 120.200 -0.022 0.000 2.077 57 E HA -0.166 4.136 4.350 -0.080 0.000 0.193 57 E C 2.025 178.554 176.600 -0.117 0.000 0.989 57 E CA 0.928 57.299 56.400 -0.049 0.000 0.800 57 E CB 0.064 29.779 29.700 0.025 0.000 0.746 57 E HN 0.151 nan 8.360 nan 0.000 0.452 58 A N 0.746 123.527 122.820 -0.066 0.000 1.902 58 A HA -0.268 4.004 4.320 -0.080 0.000 0.217 58 A C 2.095 179.623 177.584 -0.092 0.000 1.181 58 A CA 1.858 53.852 52.037 -0.071 0.000 0.623 58 A CB -0.607 18.370 19.000 -0.038 0.000 0.818 58 A HN 0.295 nan 8.150 nan 0.000 0.443 59 Q N 0.787 120.546 119.800 -0.068 0.000 2.079 59 Q HA -0.133 4.159 4.340 -0.080 0.000 0.200 59 Q C 2.182 178.153 176.000 -0.049 0.000 0.974 59 Q CA 2.610 58.385 55.803 -0.047 0.000 0.840 59 Q CB -0.460 28.267 28.738 -0.019 0.000 0.898 59 Q HN 0.713 nan 8.270 nan 0.000 0.430 60 S N -0.146 115.518 115.700 -0.060 0.000 2.368 60 S HA -0.109 4.313 4.470 -0.080 0.000 0.224 60 S C 1.473 176.019 174.600 -0.090 0.000 1.029 60 S CA 1.129 59.292 58.200 -0.061 0.000 0.988 60 S CB -0.290 62.876 63.200 -0.056 0.000 0.838 60 S HN 0.382 nan 8.310 nan 0.000 0.462 61 K N 1.548 121.858 120.400 -0.150 0.000 2.504 61 K HA 0.162 4.434 4.320 -0.080 0.000 0.199 61 K C 1.864 178.379 176.600 -0.141 0.000 1.028 61 K CA -0.008 56.163 56.287 -0.193 0.000 1.164 61 K CB -0.019 32.247 32.500 -0.389 0.000 0.877 61 K HN 0.594 nan 8.250 nan 0.000 0.508 62 R N -0.194 120.252 120.500 -0.090 0.000 2.293 62 R HA -0.075 4.217 4.340 -0.080 0.000 0.219 62 R C 1.718 177.997 176.300 -0.035 0.000 1.091 62 R CA 1.402 57.469 56.100 -0.055 0.000 1.004 62 R CB -0.455 29.826 30.300 -0.032 0.000 0.865 62 R HN 0.115 nan 8.270 nan 0.000 0.469 63 G N 2.238 111.014 108.800 -0.039 0.000 2.403 63 G HA2 -0.166 3.746 3.960 -0.080 0.000 0.216 63 G HA3 -0.166 3.746 3.960 -0.080 0.000 0.216 63 G C 1.513 176.402 174.900 -0.018 0.000 1.154 63 G CA 0.821 45.907 45.100 -0.023 0.000 0.784 63 G HN 0.528 nan 8.290 nan 0.000 0.538 64 I N -2.056 118.497 120.570 -0.029 0.000 3.728 64 I HA 0.429 4.551 4.170 -0.080 0.000 0.307 64 I C 0.360 176.479 176.117 0.003 0.000 1.276 64 I CA -0.177 61.116 61.300 -0.012 0.000 1.285 64 I CB 0.092 38.083 38.000 -0.015 0.000 1.038 64 I HN -0.123 nan 8.210 nan 0.000 0.445 65 L N 0.769 121.990 121.223 -0.005 0.000 2.334 65 L HA 0.524 4.816 4.340 -0.080 0.000 0.270 65 L C -0.128 176.748 176.870 0.010 0.000 1.018 65 L CA -0.638 54.210 54.840 0.015 0.000 0.811 65 L CB 1.812 43.878 42.059 0.012 0.000 1.271 65 L HN -0.070 nan 8.230 nan 0.000 0.443 66 T N 2.785 117.348 114.554 0.014 0.000 2.767 66 T HA 0.545 4.847 4.350 -0.080 0.000 0.288 66 T C -0.204 174.489 174.700 -0.011 0.000 0.963 66 T CA -0.380 61.726 62.100 0.009 0.000 1.019 66 T CB 0.585 69.461 68.868 0.014 0.000 0.923 66 T HN 0.230 nan 8.240 nan 0.000 0.468 67 L N 3.859 125.069 121.223 -0.022 0.000 2.309 67 L HA 0.604 4.896 4.340 -0.080 0.000 0.282 67 L C 0.329 177.129 176.870 -0.117 0.000 1.036 67 L CA -0.970 53.804 54.840 -0.110 0.000 0.806 67 L CB 0.963 42.930 42.059 -0.154 0.000 1.220 67 L HN 0.289 nan 8.230 nan 0.000 0.429 68 K N 2.324 122.583 120.400 -0.234 0.000 2.385 68 K HA 0.496 4.768 4.320 -0.080 0.000 0.248 68 K C -1.511 174.868 176.600 -0.369 0.000 0.955 68 K CA -0.730 55.469 56.287 -0.146 0.000 0.816 68 K CB 2.434 34.898 32.500 -0.060 0.000 1.250 68 K HN 0.261 nan 8.250 nan 0.000 0.434 69 Y N 1.035 121.288 120.300 -0.079 0.000 2.447 69 Y HA 0.258 4.759 4.550 -0.082 0.000 0.325 69 Y C -1.676 174.143 175.900 -0.135 0.000 0.976 69 Y CA -2.386 55.653 58.100 -0.103 0.000 1.280 69 Y CB 1.028 39.425 38.460 -0.104 0.000 1.104 69 Y HN 0.416 nan 8.280 nan 0.000 0.486 70 P HA -0.031 nan 4.420 nan 0.000 0.223 70 P C -0.122 177.061 177.300 -0.194 0.000 1.151 70 P CA 1.282 64.289 63.100 -0.156 0.000 0.787 70 P CB 0.609 32.173 31.700 -0.226 0.000 0.788 71 I N 0.341 120.824 120.570 -0.144 0.000 2.355 71 I HA 0.215 4.337 4.170 -0.080 0.000 0.288 71 I C 0.071 176.110 176.117 -0.129 0.000 0.999 71 I CA -0.534 60.675 61.300 -0.152 0.000 1.163 71 I CB 1.478 39.392 38.000 -0.143 0.000 1.316 71 I HN -0.226 nan 8.210 nan 0.000 0.454 72 E N 5.787 125.898 120.200 -0.147 0.000 2.165 72 E HA 0.328 4.630 4.350 -0.080 0.000 0.266 72 E C -0.576 175.917 176.600 -0.178 0.000 0.889 72 E CA -0.725 55.528 56.400 -0.246 0.000 0.756 72 E CB 0.860 30.425 29.700 -0.224 0.000 1.131 72 E HN 0.526 nan 8.360 nan 0.000 0.411 73 H N 2.034 121.077 119.070 -0.046 0.000 2.690 73 H HA -0.247 4.260 4.556 -0.081 0.000 0.309 73 H C 1.057 176.387 175.328 0.004 0.000 1.138 73 H CA 1.123 57.149 56.048 -0.037 0.000 1.142 73 H CB -1.462 28.272 29.762 -0.046 0.000 1.410 73 H HN 1.094 nan 8.280 nan 0.000 0.409 74 G N -0.935 107.899 108.800 0.056 0.000 2.225 74 G HA2 -0.290 3.622 3.960 -0.080 0.000 0.254 74 G HA3 -0.290 3.622 3.960 -0.080 0.000 0.254 74 G C 0.181 175.101 174.900 0.033 0.000 0.988 74 G CA 0.213 45.350 45.100 0.063 0.000 0.625 74 G HN 0.403 nan 8.290 nan 0.000 0.527 75 I N 1.900 122.482 120.570 0.021 0.000 2.359 75 I HA 0.426 4.547 4.170 -0.080 0.000 0.294 75 I C 0.965 177.018 176.117 -0.106 0.000 0.987 75 I CA -1.150 60.149 61.300 -0.002 0.000 1.225 75 I CB 1.434 39.460 38.000 0.044 0.000 1.366 75 I HN -0.102 nan 8.210 nan 0.000 0.466 76 V N 6.266 126.059 119.914 -0.202 0.000 2.485 76 V HA 0.079 4.151 4.120 -0.080 0.000 0.287 76 V C 1.391 177.198 176.094 -0.479 0.000 1.022 76 V CA 0.354 62.367 62.300 -0.479 0.000 1.067 76 V CB 0.575 31.843 31.823 -0.924 0.000 0.967 76 V HN 0.996 nan 8.190 nan 0.000 0.479 77 T N -0.136 114.176 114.554 -0.403 0.000 2.975 77 T HA 0.161 4.463 4.350 -0.080 0.000 0.257 77 T C 0.526 175.078 174.700 -0.247 0.000 1.003 77 T CA -0.071 61.883 62.100 -0.243 0.000 0.932 77 T CB 0.064 68.866 68.868 -0.110 0.000 1.087 77 T HN 0.498 nan 8.240 nan 0.000 0.512 78 N N -0.229 118.253 118.700 -0.364 0.000 2.577 78 N HA 0.278 4.970 4.740 -0.080 0.000 0.275 78 N C -0.715 174.660 175.510 -0.226 0.000 1.091 78 N CA -0.933 52.001 53.050 -0.194 0.000 0.843 78 N CB 0.776 39.199 38.487 -0.108 0.000 1.295 78 N HN 0.251 nan 8.380 nan 0.000 0.530 79 W N 1.607 122.915 121.300 0.013 0.000 2.476 79 W HA 0.081 4.832 4.660 0.152 0.000 0.281 79 W C 1.430 177.971 176.519 0.036 0.000 1.230 79 W CA 0.049 57.412 57.345 0.030 0.000 1.287 79 W CB 0.323 29.827 29.460 0.072 0.000 1.108 79 W HN 0.457 nan 8.180 nan 0.000 0.567 80 D N 0.508 121.040 120.400 0.221 0.000 2.116 80 D HA -0.198 4.394 4.640 -0.080 0.000 0.193 80 D C 1.510 177.858 176.300 0.080 0.000 0.998 80 D CA 1.752 55.834 54.000 0.136 0.000 0.836 80 D CB -0.478 40.374 40.800 0.088 0.000 0.951 80 D HN 0.060 nan 8.370 nan 0.000 0.449 81 D N -0.668 119.741 120.400 0.014 0.000 2.183 81 D HA -0.081 4.511 4.640 -0.080 0.000 0.203 81 D C 1.923 178.167 176.300 -0.093 0.000 0.969 81 D CA 0.342 54.318 54.000 -0.041 0.000 0.842 81 D CB -0.211 40.543 40.800 -0.076 0.000 0.957 81 D HN 0.110 nan 8.370 nan 0.000 0.484 82 M N 0.883 120.386 119.600 -0.162 0.000 2.159 82 M HA -0.117 4.314 4.480 -0.080 0.000 0.263 82 M C 1.794 177.922 176.300 -0.287 0.000 1.063 82 M CA 1.418 56.491 55.300 -0.379 0.000 1.110 82 M CB -0.137 32.139 32.600 -0.540 0.000 1.374 82 M HN -0.067 nan 8.290 nan 0.000 0.411 83 E N -0.318 119.945 120.200 0.106 0.000 2.077 83 E HA -0.228 4.074 4.350 -0.080 0.000 0.193 83 E C 1.796 178.642 176.600 0.409 0.000 0.989 83 E CA 1.229 57.893 56.400 0.440 0.000 0.800 83 E CB 0.024 29.970 29.700 0.410 0.000 0.746 83 E HN 0.545 nan 8.360 nan 0.000 0.452 84 K N 0.237 120.759 120.400 0.204 0.000 2.097 84 K HA -0.132 4.140 4.320 -0.080 0.000 0.206 84 K C 2.239 178.955 176.600 0.193 0.000 1.049 84 K CA 1.181 57.575 56.287 0.178 0.000 0.933 84 K CB -0.137 32.398 32.500 0.058 0.000 0.717 84 K HN 0.244 nan 8.250 nan 0.000 0.442 85 I N -0.145 120.465 120.570 0.067 0.000 2.179 85 I HA -0.271 3.851 4.170 -0.080 0.000 0.242 85 I C 2.201 178.408 176.117 0.150 0.000 1.088 85 I CA 1.085 62.420 61.300 0.059 0.000 1.357 85 I CB -0.280 37.656 38.000 -0.106 0.000 1.051 85 I HN 0.296 nan 8.210 nan 0.000 0.409 86 W N 0.619 121.960 121.300 0.067 0.000 2.358 86 W HA -0.217 4.377 4.660 -0.109 0.000 0.303 86 W C 2.701 179.081 176.519 -0.232 0.000 1.208 86 W CA 1.653 58.863 57.345 -0.224 0.000 1.274 86 W CB -1.352 28.000 29.460 -0.179 0.000 1.138 86 W HN 0.336 nan 8.180 nan 0.000 0.515 87 H N -1.494 117.807 119.070 0.386 0.000 2.353 87 H HA -0.227 4.280 4.556 -0.083 0.000 0.300 87 H C 2.258 177.813 175.328 0.378 0.000 1.090 87 H CA 2.628 58.996 56.048 0.534 0.000 1.327 87 H CB -0.443 29.638 29.762 0.531 0.000 1.383 87 H HN 0.125 nan 8.280 nan 0.000 0.508 88 H N -0.850 118.365 119.070 0.242 0.000 2.387 88 H HA -0.094 4.413 4.556 -0.082 0.000 0.299 88 H C 1.999 177.269 175.328 -0.096 0.000 1.090 88 H CA 2.195 58.275 56.048 0.053 0.000 1.332 88 H CB -0.173 29.569 29.762 -0.033 0.000 1.386 88 H HN 0.356 nan 8.280 nan 0.000 0.516 89 T N 0.088 114.601 114.554 -0.069 0.000 2.746 89 T HA -0.120 4.182 4.350 -0.080 0.000 0.267 89 T C 1.487 176.015 174.700 -0.286 0.000 1.039 89 T CA 1.488 63.476 62.100 -0.187 0.000 1.142 89 T CB -0.343 68.427 68.868 -0.163 0.000 0.866 89 T HN 0.193 nan 8.240 nan 0.000 0.444 90 F N -0.028 119.824 119.950 -0.163 0.000 2.118 90 F HA 0.151 4.626 4.527 -0.088 0.000 0.293 90 F C 2.098 177.658 175.800 -0.399 0.000 1.102 90 F CA 0.320 58.110 58.000 -0.349 0.000 1.247 90 F CB -1.011 37.680 39.000 -0.515 0.000 1.017 90 F HN 0.162 nan 8.300 nan 0.000 0.475 91 Y N -0.463 119.781 120.300 -0.093 0.000 2.365 91 Y HA -0.011 4.489 4.550 -0.084 0.000 0.293 91 Y C 1.925 177.734 175.900 -0.152 0.000 1.119 91 Y CA 1.199 59.214 58.100 -0.142 0.000 1.203 91 Y CB -0.644 37.655 38.460 -0.268 0.000 1.026 91 Y HN 0.052 nan 8.280 nan 0.000 0.549 92 N N -1.208 117.412 118.700 -0.134 0.000 2.454 92 N HA -0.051 4.641 4.740 -0.080 0.000 0.177 92 N C 1.466 176.798 175.510 -0.296 0.000 1.049 92 N CA 0.556 53.452 53.050 -0.257 0.000 0.887 92 N CB 0.297 38.487 38.487 -0.495 0.000 1.095 92 N HN 0.148 nan 8.380 nan 0.000 0.446 93 E N 0.552 120.539 120.200 -0.355 0.000 2.110 93 E HA 0.130 4.432 4.350 -0.080 0.000 0.193 93 E C 1.728 178.263 176.600 -0.108 0.000 0.950 93 E CA 0.529 56.778 56.400 -0.252 0.000 0.840 93 E CB 0.170 29.692 29.700 -0.297 0.000 0.809 93 E HN 0.287 nan 8.360 nan 0.000 0.465 94 L N 0.303 121.467 121.223 -0.099 0.000 2.375 94 L HA 0.142 4.434 4.340 -0.080 0.000 0.215 94 L C 0.121 177.001 176.870 0.017 0.000 1.108 94 L CA 0.021 54.839 54.840 -0.037 0.000 0.830 94 L CB 0.115 42.085 42.059 -0.149 0.000 0.959 94 L HN -0.016 nan 8.230 nan 0.000 0.457 95 R N 0.743 121.222 120.500 -0.035 0.000 3.152 95 R HA -0.116 4.176 4.340 -0.080 0.000 0.252 95 R C -0.749 175.544 176.300 -0.010 0.000 0.930 95 R CA 0.690 56.780 56.100 -0.015 0.000 0.642 95 R CB -2.360 27.950 30.300 0.016 0.000 1.205 95 R HN 0.320 nan 8.270 nan 0.000 0.452 96 V N -3.649 116.208 119.914 -0.094 0.000 3.160 96 V HA 0.967 5.039 4.120 -0.080 0.000 0.310 96 V C -0.137 175.809 176.094 -0.247 0.000 1.181 96 V CA -0.716 61.530 62.300 -0.089 0.000 1.047 96 V CB 2.646 34.392 31.823 -0.129 0.000 1.068 96 V HN 0.363 nan 8.190 nan 0.000 0.441 97 A N 1.866 124.609 122.820 -0.127 0.000 2.249 97 A HA 0.825 5.097 4.320 -0.080 0.000 0.314 97 A C -1.711 175.741 177.584 -0.220 0.000 1.290 97 A CA -1.712 50.198 52.037 -0.212 0.000 0.893 97 A CB 0.950 19.907 19.000 -0.071 0.000 1.165 97 A HN 0.758 nan 8.150 nan 0.000 0.530 98 P HA -0.217 nan 4.420 nan 0.000 0.216 98 P C 1.259 178.377 177.300 -0.303 0.000 1.150 98 P CA 1.484 64.205 63.100 -0.632 0.000 0.837 98 P CB 0.194 31.381 31.700 -0.855 0.000 0.786 99 E N 0.567 120.663 120.200 -0.174 0.000 2.463 99 E HA -0.192 4.110 4.350 -0.080 0.000 0.201 99 E C 1.039 177.552 176.600 -0.145 0.000 1.045 99 E CA 1.120 57.452 56.400 -0.113 0.000 0.872 99 E CB -0.700 28.971 29.700 -0.048 0.000 0.797 99 E HN 0.408 nan 8.360 nan 0.000 0.538 100 E N -0.137 119.946 120.200 -0.195 0.000 2.476 100 E HA 0.086 4.388 4.350 -0.080 0.000 0.199 100 E C -0.088 176.161 176.600 -0.585 0.000 1.021 100 E CA 0.110 56.290 56.400 -0.368 0.000 0.907 100 E CB 0.321 29.761 29.700 -0.434 0.000 0.974 100 E HN 0.332 nan 8.360 nan 0.000 0.489 101 H N 0.083 119.038 119.070 -0.192 0.000 2.771 101 H HA 0.280 4.787 4.556 -0.082 0.000 0.361 101 H C -2.609 172.544 175.328 -0.292 0.000 1.108 101 H CA -2.329 53.595 56.048 -0.206 0.000 1.201 101 H CB 1.752 31.415 29.762 -0.165 0.000 1.681 101 H HN -0.087 nan 8.280 nan 0.000 0.534 102 P HA 0.075 nan 4.420 nan 0.000 0.272 102 P C -0.522 176.593 177.300 -0.308 0.000 1.223 102 P CA -0.353 62.398 63.100 -0.582 0.000 0.784 102 P CB 0.919 31.786 31.700 -1.388 0.000 0.923 103 V N 3.757 123.594 119.914 -0.128 0.000 2.482 103 V HA 0.206 4.278 4.120 -0.080 0.000 0.295 103 V C -0.255 176.027 176.094 0.313 0.000 1.026 103 V CA -0.697 61.648 62.300 0.075 0.000 0.856 103 V CB 1.824 33.618 31.823 -0.048 0.000 1.001 103 V HN 0.481 nan 8.190 nan 0.000 0.424 104 L N 6.645 128.074 121.223 0.342 0.000 2.265 104 L HA 0.596 4.888 4.340 -0.080 0.000 0.288 104 L C -0.768 176.171 176.870 0.115 0.000 1.058 104 L CA 0.214 55.210 54.840 0.259 0.000 0.809 104 L CB 1.048 43.177 42.059 0.116 0.000 1.179 104 L HN 0.576 nan 8.230 nan 0.000 0.429 105 L N 3.791 125.083 121.223 0.115 0.000 2.322 105 L HA 0.572 4.864 4.340 -0.080 0.000 0.269 105 L C 0.417 177.346 176.870 0.097 0.000 1.012 105 L CA -0.629 54.267 54.840 0.094 0.000 0.815 105 L CB 2.234 44.339 42.059 0.076 0.000 1.295 105 L HN 0.633 nan 8.230 nan 0.000 0.438 106 T N -1.621 112.997 114.554 0.106 0.000 2.918 106 T HA 0.672 4.974 4.350 -0.080 0.000 0.286 106 T C -0.745 174.011 174.700 0.094 0.000 1.026 106 T CA -0.725 61.420 62.100 0.075 0.000 1.031 106 T CB 2.021 70.919 68.868 0.051 0.000 1.046 106 T HN 0.751 nan 8.240 nan 0.000 0.479 107 E N 1.022 121.258 120.200 0.059 0.000 2.393 107 E HA 0.658 4.960 4.350 -0.080 0.000 0.273 107 E C -0.672 175.936 176.600 0.013 0.000 0.918 107 E CA -1.599 54.839 56.400 0.062 0.000 0.773 107 E CB 1.764 31.513 29.700 0.081 0.000 1.275 107 E HN 0.875 nan 8.360 nan 0.000 0.451 108 A N 2.273 125.100 122.820 0.011 0.000 2.425 108 A HA 0.380 4.652 4.320 -0.080 0.000 0.242 108 A C -2.184 175.327 177.584 -0.121 0.000 1.077 108 A CA -1.006 51.001 52.037 -0.050 0.000 0.781 108 A CB -0.566 18.439 19.000 0.008 0.000 1.020 108 A HN 0.504 nan 8.150 nan 0.000 0.494 109 P HA 0.205 nan 4.420 nan 0.000 0.266 109 P C 0.087 177.277 177.300 -0.184 0.000 1.195 109 P CA 0.233 63.162 63.100 -0.285 0.000 0.768 109 P CB 0.138 31.532 31.700 -0.511 0.000 0.838 110 L N -1.634 119.541 121.223 -0.079 0.000 3.843 110 L HA -0.279 4.013 4.340 -0.080 0.000 0.411 110 L C 0.486 177.370 176.870 0.025 0.000 1.205 110 L CA -0.028 54.805 54.840 -0.012 0.000 0.945 110 L CB -1.955 40.103 42.059 -0.001 0.000 1.929 110 L HN 0.503 nan 8.230 nan 0.000 0.934 111 N N 1.666 120.385 118.700 0.033 0.000 2.447 111 N HA 0.206 4.898 4.740 -0.080 0.000 0.263 111 N C -2.031 173.540 175.510 0.101 0.000 1.226 111 N CA -0.918 52.179 53.050 0.078 0.000 0.906 111 N CB 0.652 39.195 38.487 0.093 0.000 1.060 111 N HN -0.010 nan 8.380 nan 0.000 0.468 112 P HA -0.013 nan 4.420 nan 0.000 0.266 112 P C 0.643 178.027 177.300 0.140 0.000 1.195 112 P CA -0.059 63.109 63.100 0.114 0.000 0.768 112 P CB 0.585 32.359 31.700 0.124 0.000 0.838 113 K N 2.422 122.888 120.400 0.111 0.000 2.059 113 K HA -0.259 4.013 4.320 -0.080 0.000 0.212 113 K C 1.820 178.547 176.600 0.211 0.000 1.050 113 K CA 2.030 58.403 56.287 0.142 0.000 0.927 113 K CB -0.538 31.953 32.500 -0.015 0.000 0.714 113 K HN 0.529 nan 8.250 nan 0.000 0.447 114 A N 1.450 124.358 122.820 0.148 0.000 1.972 114 A HA -0.194 4.078 4.320 -0.080 0.000 0.219 114 A C 1.728 179.394 177.584 0.136 0.000 1.169 114 A CA 1.665 53.780 52.037 0.129 0.000 0.635 114 A CB -0.567 18.493 19.000 0.100 0.000 0.810 114 A HN 0.424 nan 8.150 nan 0.000 0.446 115 N N -0.571 118.262 118.700 0.222 0.000 2.142 115 N HA -0.148 4.544 4.740 -0.080 0.000 0.186 115 N C 1.931 177.615 175.510 0.291 0.000 1.023 115 N CA 1.237 54.502 53.050 0.358 0.000 0.852 115 N CB -0.208 38.540 38.487 0.435 0.000 0.998 115 N HN 0.512 nan 8.380 nan 0.000 0.424 116 R N 1.402 122.040 120.500 0.231 0.000 2.091 116 R HA -0.108 4.184 4.340 -0.080 0.000 0.238 116 R C 1.909 178.270 176.300 0.102 0.000 1.136 116 R CA 1.117 57.322 56.100 0.175 0.000 0.959 116 R CB -0.302 30.096 30.300 0.164 0.000 0.856 116 R HN 0.427 nan 8.270 nan 0.000 0.437 117 E N 0.789 121.039 120.200 0.084 0.000 2.077 117 E HA -0.207 4.095 4.350 -0.080 0.000 0.193 117 E C 1.981 178.585 176.600 0.008 0.000 0.989 117 E CA 1.060 57.483 56.400 0.039 0.000 0.800 117 E CB -0.022 29.721 29.700 0.071 0.000 0.746 117 E HN 0.079 nan 8.360 nan 0.000 0.452 118 K N 1.208 121.546 120.400 -0.105 0.000 2.025 118 K HA -0.094 4.178 4.320 -0.080 0.000 0.207 118 K C 2.048 178.557 176.600 -0.151 0.000 1.049 118 K CA 1.074 57.177 56.287 -0.307 0.000 0.933 118 K CB -0.234 31.735 32.500 -0.887 0.000 0.714 118 K HN 0.008 nan 8.250 nan 0.000 0.438 119 M N 0.102 119.726 119.600 0.039 0.000 2.113 119 M HA -0.281 4.151 4.480 -0.080 0.000 0.255 119 M C 1.676 178.029 176.300 0.089 0.000 1.073 119 M CA 2.448 57.921 55.300 0.289 0.000 1.091 119 M CB -0.421 32.390 32.600 0.353 0.000 1.309 119 M HN 0.243 nan 8.290 nan 0.000 0.407 120 T N -0.518 114.071 114.554 0.059 0.000 2.746 120 T HA -0.233 4.069 4.350 -0.080 0.000 0.267 120 T C 1.615 176.329 174.700 0.023 0.000 1.039 120 T CA 1.635 63.759 62.100 0.039 0.000 1.142 120 T CB -0.311 68.635 68.868 0.129 0.000 0.866 120 T HN 0.528 nan 8.240 nan 0.000 0.444 121 Q N 0.263 120.115 119.800 0.086 0.000 2.084 121 Q HA -0.081 4.211 4.340 -0.080 0.000 0.202 121 Q C 2.288 178.315 176.000 0.045 0.000 0.978 121 Q CA 1.356 57.227 55.803 0.114 0.000 0.844 121 Q CB -0.259 28.555 28.738 0.127 0.000 0.898 121 Q HN 0.534 nan 8.270 nan 0.000 0.426 122 I N 0.130 120.740 120.570 0.068 0.000 2.252 122 I HA -0.280 3.842 4.170 -0.080 0.000 0.245 122 I C 2.367 178.557 176.117 0.122 0.000 1.102 122 I CA 0.611 61.992 61.300 0.134 0.000 1.385 122 I CB -0.201 38.005 38.000 0.342 0.000 1.064 122 I HN 0.326 nan 8.210 nan 0.000 0.414 123 M N -0.145 119.441 119.600 -0.022 0.000 2.086 123 M HA -0.196 4.236 4.480 -0.080 0.000 0.261 123 M C 2.362 178.536 176.300 -0.210 0.000 1.067 123 M CA 2.099 57.313 55.300 -0.143 0.000 1.116 123 M CB -1.072 31.254 32.600 -0.458 0.000 1.348 123 M HN 0.140 nan 8.290 nan 0.000 0.407 124 F N 0.385 120.201 119.950 -0.223 0.000 2.187 124 F HA -0.061 4.402 4.527 -0.107 0.000 0.295 124 F C 2.421 178.119 175.800 -0.171 0.000 1.091 124 F CA 1.057 58.864 58.000 -0.321 0.000 1.308 124 F CB -0.542 37.933 39.000 -0.875 0.000 1.030 124 F HN 0.264 nan 8.300 nan 0.000 0.487 125 E N -1.190 119.043 120.200 0.055 0.000 2.250 125 E HA -0.038 4.264 4.350 -0.080 0.000 0.192 125 E C 1.791 178.387 176.600 -0.006 0.000 0.986 125 E CA 1.229 57.672 56.400 0.071 0.000 0.849 125 E CB -0.010 29.757 29.700 0.113 0.000 0.797 125 E HN 0.264 nan 8.360 nan 0.000 0.482 126 T N -0.221 114.282 114.554 -0.086 0.000 3.033 126 T HA 0.061 4.363 4.350 -0.080 0.000 0.248 126 T C 0.955 175.408 174.700 -0.412 0.000 1.040 126 T CA 0.493 62.411 62.100 -0.304 0.000 1.133 126 T CB 0.075 68.646 68.868 -0.494 0.000 0.895 126 T HN 0.035 nan 8.240 nan 0.000 0.465 127 F N 1.080 121.054 119.950 0.040 0.000 2.704 127 F HA 0.367 4.840 4.527 -0.089 0.000 0.304 127 F C 0.615 176.368 175.800 -0.079 0.000 1.094 127 F CA -0.827 57.167 58.000 -0.010 0.000 1.275 127 F CB -0.635 38.323 39.000 -0.070 0.000 1.073 127 F HN 0.019 nan 8.300 nan 0.000 0.586 128 N N 0.408 119.156 118.700 0.081 0.000 2.740 128 N HA -0.176 4.516 4.740 -0.080 0.000 0.248 128 N C -0.183 175.338 175.510 0.017 0.000 1.062 128 N CA 0.709 53.798 53.050 0.066 0.000 0.704 128 N CB -1.474 37.046 38.487 0.056 0.000 0.968 128 N HN 0.332 nan 8.380 nan 0.000 0.547 129 T N -2.265 112.246 114.554 -0.071 0.000 2.888 129 T HA 0.208 4.510 4.350 -0.080 0.000 0.301 129 T C -0.907 173.782 174.700 -0.018 0.000 1.001 129 T CA -1.331 60.667 62.100 -0.170 0.000 1.147 129 T CB 1.435 70.083 68.868 -0.367 0.000 0.931 129 T HN -0.048 nan 8.240 nan 0.000 0.541 130 P HA 0.130 nan 4.420 nan 0.000 0.223 130 P C 0.247 177.605 177.300 0.095 0.000 1.151 130 P CA 0.697 63.811 63.100 0.022 0.000 0.787 130 P CB 0.104 31.752 31.700 -0.086 0.000 0.788 131 A N -0.837 121.973 122.820 -0.016 0.000 2.604 131 A HA 0.762 5.034 4.320 -0.080 0.000 0.295 131 A C -0.927 176.621 177.584 -0.060 0.000 1.067 131 A CA -0.579 51.478 52.037 0.033 0.000 0.683 131 A CB 1.219 20.077 19.000 -0.237 0.000 1.281 131 A HN 0.089 nan 8.150 nan 0.000 0.407 132 M N -0.115 119.618 119.600 0.223 0.000 2.773 132 M HA 0.886 5.318 4.480 -0.080 0.000 0.270 132 M C -1.407 175.242 176.300 0.582 0.000 1.238 132 M CA -0.530 54.940 55.300 0.284 0.000 0.832 132 M CB 1.356 33.844 32.600 -0.186 0.000 1.672 132 M HN 1.117 nan 8.290 nan 0.000 0.480 133 Y N -0.342 120.155 120.300 0.327 0.000 2.592 133 Y HA 0.761 5.269 4.550 -0.070 0.000 0.334 133 Y C -2.170 173.802 175.900 0.120 0.000 1.136 133 Y CA -0.886 57.339 58.100 0.208 0.000 1.042 133 Y CB 2.004 40.554 38.460 0.150 0.000 1.325 133 Y HN 0.955 nan 8.280 nan 0.000 0.457 134 V N 4.206 124.058 119.914 -0.103 0.000 2.577 134 V HA 0.971 5.043 4.120 -0.080 0.000 0.303 134 V C -1.487 174.616 176.094 0.016 0.000 1.042 134 V CA 0.095 62.401 62.300 0.011 0.000 0.872 134 V CB 1.046 32.864 31.823 -0.008 0.000 0.998 134 V HN 1.083 nan 8.190 nan 0.000 0.423 135 A N 6.389 129.275 122.820 0.111 0.000 2.380 135 A HA 0.857 5.129 4.320 -0.080 0.000 0.315 135 A C -0.559 177.025 177.584 -0.001 0.000 1.101 135 A CA -0.908 51.175 52.037 0.077 0.000 0.771 135 A CB 1.341 20.397 19.000 0.093 0.000 1.287 135 A HN 0.912 nan 8.150 nan 0.000 0.436 136 I N 1.897 122.440 120.570 -0.046 0.000 2.533 136 I HA -0.015 4.107 4.170 -0.080 0.000 0.284 136 I C 1.455 177.509 176.117 -0.104 0.000 1.109 136 I CA 0.090 61.346 61.300 -0.074 0.000 1.412 136 I CB 0.935 38.880 38.000 -0.092 0.000 1.396 136 I HN 0.898 nan 8.210 nan 0.000 0.543 137 Q N 4.753 124.508 119.800 -0.075 0.000 2.062 137 Q HA -0.283 4.009 4.340 -0.080 0.000 0.209 137 Q C 2.263 178.205 176.000 -0.096 0.000 0.996 137 Q CA 2.370 58.135 55.803 -0.065 0.000 0.859 137 Q CB -0.222 28.499 28.738 -0.028 0.000 0.920 137 Q HN 0.914 nan 8.270 nan 0.000 0.415 138 A N 0.072 122.826 122.820 -0.109 0.000 1.933 138 A HA -0.129 4.143 4.320 -0.080 0.000 0.218 138 A C 2.329 179.804 177.584 -0.182 0.000 1.175 138 A CA 1.317 53.285 52.037 -0.114 0.000 0.628 138 A CB -0.590 18.350 19.000 -0.099 0.000 0.814 138 A HN 0.231 nan 8.150 nan 0.000 0.444 139 V N 0.176 119.935 119.914 -0.258 0.000 2.358 139 V HA -0.244 3.828 4.120 -0.080 0.000 0.246 139 V C 2.544 178.213 176.094 -0.709 0.000 1.047 139 V CA 1.857 63.872 62.300 -0.475 0.000 1.035 139 V CB -0.723 30.818 31.823 -0.471 0.000 0.658 139 V HN 0.578 nan 8.190 nan 0.000 0.452 140 L N -0.401 120.554 121.223 -0.447 0.000 2.046 140 L HA -0.166 4.125 4.340 -0.080 0.000 0.208 140 L C 2.658 179.433 176.870 -0.158 0.000 1.077 140 L CA 1.674 56.335 54.840 -0.297 0.000 0.747 140 L CB -0.732 41.232 42.059 -0.159 0.000 0.896 140 L HN 0.296 nan 8.230 nan 0.000 0.432 141 S N 0.160 115.786 115.700 -0.124 0.000 2.359 141 S HA -0.208 4.213 4.470 -0.080 0.000 0.224 141 S C 1.883 176.456 174.600 -0.044 0.000 1.035 141 S CA 1.460 59.629 58.200 -0.052 0.000 1.018 141 S CB -0.383 62.793 63.200 -0.040 0.000 0.876 141 S HN 0.245 nan 8.310 nan 0.000 0.448 142 L N 0.774 121.936 121.223 -0.102 0.000 2.042 142 L HA -0.124 4.168 4.340 -0.080 0.000 0.210 142 L C 2.008 178.916 176.870 0.064 0.000 1.076 142 L CA 1.800 56.611 54.840 -0.048 0.000 0.749 142 L CB -0.770 41.232 42.059 -0.095 0.000 0.893 142 L HN 0.258 nan 8.230 nan 0.000 0.432 143 Y N -0.100 120.159 120.300 -0.068 0.000 2.165 143 Y HA -0.157 4.345 4.550 -0.081 0.000 0.286 143 Y C 2.627 178.488 175.900 -0.066 0.000 1.155 143 Y CA 0.687 58.736 58.100 -0.084 0.000 1.164 143 Y CB -1.577 36.810 38.460 -0.122 0.000 0.978 143 Y HN 0.311 nan 8.280 nan 0.000 0.513 144 A N -0.404 122.484 122.820 0.114 0.000 2.070 144 A HA -0.149 4.123 4.320 -0.080 0.000 0.220 144 A C 2.288 179.901 177.584 0.050 0.000 1.159 144 A CA 1.786 53.861 52.037 0.062 0.000 0.656 144 A CB -0.871 18.163 19.000 0.056 0.000 0.800 144 A HN 0.435 nan 8.150 nan 0.000 0.453 145 S N -1.630 114.099 115.700 0.050 0.000 2.605 145 S HA 0.384 4.806 4.470 -0.080 0.000 0.217 145 S C 1.228 175.847 174.600 0.032 0.000 0.958 145 S CA 0.949 59.172 58.200 0.038 0.000 0.919 145 S CB -0.521 62.700 63.200 0.034 0.000 0.780 145 S HN 1.924 nan 8.310 nan 0.000 0.507 146 G N 1.095 109.915 108.800 0.033 0.000 2.176 146 G HA2 -0.245 3.667 3.960 -0.080 0.000 0.252 146 G HA3 -0.245 3.667 3.960 -0.080 0.000 0.252 146 G C -0.068 174.838 174.900 0.011 0.000 1.024 146 G CA 0.035 45.141 45.100 0.009 0.000 0.755 146 G HN 0.640 nan 8.290 nan 0.000 0.507 147 R N -1.276 119.248 120.500 0.040 0.000 2.803 147 R HA 0.716 5.008 4.340 -0.080 0.000 0.276 147 R C 1.112 177.459 176.300 0.079 0.000 0.978 147 R CA -0.140 55.982 56.100 0.036 0.000 0.939 147 R CB 1.360 31.680 30.300 0.033 0.000 1.179 147 R HN 0.289 nan 8.270 nan 0.000 0.472 148 T N -3.478 111.095 114.554 0.031 0.000 3.043 148 T HA 0.173 4.475 4.350 -0.080 0.000 0.272 148 T C 0.206 174.896 174.700 -0.016 0.000 0.990 148 T CA -0.100 62.031 62.100 0.051 0.000 0.897 148 T CB 0.569 69.420 68.868 -0.029 0.000 1.111 148 T HN 0.404 nan 8.240 nan 0.000 0.529 149 T N 1.207 115.743 114.554 -0.029 0.000 2.879 149 T HA 0.746 5.048 4.350 -0.080 0.000 0.290 149 T C -0.151 174.563 174.700 0.024 0.000 0.993 149 T CA -0.303 61.783 62.100 -0.024 0.000 0.975 149 T CB 1.632 70.443 68.868 -0.096 0.000 0.981 149 T HN 0.707 nan 8.240 nan 0.000 0.439 150 G N 1.562 110.388 108.800 0.043 0.000 2.320 150 G HA2 0.446 4.358 3.960 -0.080 0.000 0.297 150 G HA3 0.446 4.358 3.960 -0.080 0.000 0.297 150 G C -2.159 172.750 174.900 0.014 0.000 1.344 150 G CA -0.835 44.285 45.100 0.033 0.000 0.851 150 G HN 0.836 nan 8.290 nan 0.000 0.567 151 I N 0.552 121.121 120.570 -0.001 0.000 2.406 151 I HA 0.670 4.792 4.170 -0.080 0.000 0.290 151 I C -0.702 175.406 176.117 -0.014 0.000 0.999 151 I CA -1.087 60.200 61.300 -0.021 0.000 1.124 151 I CB 1.659 39.630 38.000 -0.049 0.000 1.289 151 I HN 0.325 nan 8.210 nan 0.000 0.441 152 V N 7.889 127.790 119.914 -0.022 0.000 2.435 152 V HA 0.317 4.389 4.120 -0.080 0.000 0.290 152 V C -0.307 175.783 176.094 -0.007 0.000 1.030 152 V CA -0.684 61.607 62.300 -0.016 0.000 0.881 152 V CB 1.579 33.382 31.823 -0.034 0.000 0.983 152 V HN 0.546 nan 8.190 nan 0.000 0.445 153 L N 4.654 125.878 121.223 0.002 0.000 2.262 153 L HA 0.608 4.900 4.340 -0.080 0.000 0.288 153 L C -0.495 176.378 176.870 0.005 0.000 1.035 153 L CA 0.306 55.148 54.840 0.003 0.000 0.820 153 L CB 1.059 43.119 42.059 0.001 0.000 1.204 153 L HN 0.650 nan 8.230 nan 0.000 0.424 154 D N 3.216 123.626 120.400 0.018 0.000 2.414 154 D HA 0.330 4.922 4.640 -0.080 0.000 0.232 154 D C -1.342 174.967 176.300 0.014 0.000 1.070 154 D CA 0.063 54.075 54.000 0.020 0.000 0.839 154 D CB 1.526 42.348 40.800 0.038 0.000 1.079 154 D HN 0.466 nan 8.370 nan 0.000 0.521 155 S N 2.468 118.164 115.700 -0.007 0.000 2.596 155 S HA 0.742 5.164 4.470 -0.080 0.000 0.318 155 S C 0.192 174.779 174.600 -0.020 0.000 1.097 155 S CA -0.448 57.739 58.200 -0.021 0.000 1.080 155 S CB 0.932 64.115 63.200 -0.028 0.000 0.991 155 S HN 0.530 nan 8.310 nan 0.000 0.471 156 G N 2.792 111.580 108.800 -0.019 0.000 3.310 156 G HA2 0.240 4.152 3.960 -0.080 0.000 0.176 156 G HA3 0.240 4.152 3.960 -0.080 0.000 0.176 156 G C 0.197 175.080 174.900 -0.028 0.000 1.307 156 G CA -0.039 45.045 45.100 -0.028 0.000 0.935 156 G HN 0.622 nan 8.290 nan 0.000 0.628 157 D N -1.515 118.867 120.400 -0.030 0.000 2.240 157 D HA 0.154 4.746 4.640 -0.080 0.000 0.206 157 D C 2.054 178.336 176.300 -0.030 0.000 0.963 157 D CA 1.437 55.418 54.000 -0.032 0.000 0.863 157 D CB 0.120 40.897 40.800 -0.039 0.000 0.973 157 D HN 0.375 nan 8.370 nan 0.000 0.501 158 G N -0.694 108.092 108.800 -0.022 0.000 2.815 158 G HA2 0.327 4.239 3.960 -0.080 0.000 0.215 158 G HA3 0.327 4.239 3.960 -0.080 0.000 0.215 158 G C -0.321 174.631 174.900 0.086 0.000 1.054 158 G CA 0.125 45.226 45.100 0.001 0.000 0.832 158 G HN 0.192 nan 8.290 nan 0.000 0.557 159 V N 0.341 120.265 119.914 0.018 0.000 3.048 159 V HA 0.719 4.791 4.120 -0.080 0.000 0.303 159 V C -1.547 174.477 176.094 -0.118 0.000 1.214 159 V CA -0.558 61.706 62.300 -0.060 0.000 0.984 159 V CB 2.392 34.175 31.823 -0.067 0.000 1.054 159 V HN 0.064 nan 8.190 nan 0.000 0.430 160 S N 3.643 119.216 115.700 -0.211 0.000 2.473 160 S HA 0.737 5.159 4.470 -0.080 0.000 0.307 160 S C -1.159 173.264 174.600 -0.295 0.000 1.094 160 S CA -0.387 57.706 58.200 -0.178 0.000 1.070 160 S CB 1.182 64.297 63.200 -0.142 0.000 1.019 160 S HN 0.864 nan 8.310 nan 0.000 0.480 161 H N 0.705 119.744 119.070 -0.050 0.000 2.622 161 H HA 0.597 5.105 4.556 -0.080 0.000 0.363 161 H C -0.102 175.192 175.328 -0.057 0.000 1.151 161 H CA -0.650 55.367 56.048 -0.052 0.000 1.184 161 H CB 1.617 31.353 29.762 -0.043 0.000 1.643 161 H HN 0.581 nan 8.280 nan 0.000 0.531 162 T N 0.149 114.749 114.554 0.076 0.000 2.786 162 T HA 0.542 4.844 4.350 -0.080 0.000 0.283 162 T C -0.825 173.872 174.700 -0.006 0.000 0.992 162 T CA -0.854 61.254 62.100 0.012 0.000 0.954 162 T CB 0.547 69.400 68.868 -0.025 0.000 0.934 162 T HN 0.257 nan 8.240 nan 0.000 0.440 163 V N 4.764 124.662 119.914 -0.026 0.000 2.357 163 V HA 0.394 4.466 4.120 -0.080 0.000 0.281 163 V C -2.630 173.430 176.094 -0.057 0.000 1.015 163 V CA -2.078 60.190 62.300 -0.053 0.000 0.827 163 V CB 1.148 32.930 31.823 -0.068 0.000 1.018 163 V HN 0.722 nan 8.190 nan 0.000 0.432 164 P HA 0.441 nan 4.420 nan 0.000 0.276 164 P C -0.636 176.658 177.300 -0.011 0.000 1.235 164 P CA 0.183 63.251 63.100 -0.054 0.000 0.772 164 P CB 0.734 32.376 31.700 -0.098 0.000 0.871 165 I N 3.415 124.007 120.570 0.036 0.000 2.582 165 I HA 0.396 4.518 4.170 -0.080 0.000 0.292 165 I C -1.083 175.140 176.117 0.177 0.000 1.066 165 I CA -0.835 60.510 61.300 0.075 0.000 1.053 165 I CB 2.100 40.100 38.000 -0.000 0.000 1.241 165 I HN 0.266 nan 8.210 nan 0.000 0.421 166 Y N 5.236 125.581 120.300 0.075 0.000 2.331 166 Y HA 0.279 4.780 4.550 -0.081 0.000 0.326 166 Y C -0.089 175.893 175.900 0.136 0.000 1.020 166 Y CA -0.663 57.495 58.100 0.097 0.000 1.136 166 Y CB 1.104 39.629 38.460 0.108 0.000 1.157 166 Y HN 0.637 nan 8.280 nan 0.000 0.444 167 E N 3.990 124.003 120.200 -0.312 0.000 2.360 167 E HA -0.262 4.040 4.350 -0.080 0.000 0.238 167 E C 1.073 177.554 176.600 -0.197 0.000 1.186 167 E CA 1.353 57.621 56.400 -0.220 0.000 0.719 167 E CB -1.577 28.030 29.700 -0.156 0.000 1.236 167 E HN 1.306 nan 8.360 nan 0.000 0.386 168 G N -1.034 107.685 108.800 -0.134 0.000 2.176 168 G HA2 -0.353 3.559 3.960 -0.080 0.000 0.253 168 G HA3 -0.353 3.559 3.960 -0.080 0.000 0.253 168 G C -0.212 174.510 174.900 -0.297 0.000 0.979 168 G CA 0.433 45.429 45.100 -0.173 0.000 0.641 168 G HN 0.255 nan 8.290 nan 0.000 0.530 169 Y N 1.181 121.524 120.300 0.073 0.000 2.328 169 Y HA 0.706 5.206 4.550 -0.082 0.000 0.337 169 Y C 0.697 176.628 175.900 0.052 0.000 0.966 169 Y CA -0.791 57.348 58.100 0.065 0.000 1.136 169 Y CB 1.547 40.081 38.460 0.123 0.000 1.170 169 Y HN 0.465 nan 8.280 nan 0.000 0.470 170 A N 4.432 127.343 122.820 0.150 0.000 2.477 170 A HA 0.467 4.739 4.320 -0.080 0.000 0.246 170 A C -0.449 177.187 177.584 0.086 0.000 1.078 170 A CA -0.409 51.669 52.037 0.068 0.000 0.770 170 A CB -0.021 18.978 19.000 -0.002 0.000 1.011 170 A HN 0.839 nan 8.150 nan 0.000 0.494 171 L N 4.398 125.634 121.223 0.023 0.000 2.287 171 L HA 0.269 4.561 4.340 -0.080 0.000 0.280 171 L C -1.698 175.089 176.870 -0.139 0.000 1.055 171 L CA -1.610 53.219 54.840 -0.018 0.000 0.863 171 L CB 1.437 43.441 42.059 -0.092 0.000 1.245 171 L HN 0.536 nan 8.230 nan 0.000 0.432 172 P HA -0.175 nan 4.420 nan 0.000 0.218 172 P C 1.353 178.641 177.300 -0.020 0.000 1.149 172 P CA 1.185 64.285 63.100 0.001 0.000 0.817 172 P CB -0.077 31.659 31.700 0.061 0.000 0.785 173 H N -0.722 118.341 119.070 -0.013 0.000 2.521 173 H HA 0.189 4.697 4.556 -0.081 0.000 0.286 173 H C 1.079 176.391 175.328 -0.027 0.000 1.034 173 H CA 1.399 57.435 56.048 -0.020 0.000 1.278 173 H CB -0.608 29.139 29.762 -0.025 0.000 1.386 173 H HN 0.081 nan 8.280 nan 0.000 0.567 174 A N 1.050 123.561 122.820 -0.515 0.000 2.470 174 A HA 0.335 4.607 4.320 -0.080 0.000 0.251 174 A C 0.718 178.185 177.584 -0.195 0.000 1.245 174 A CA -0.522 51.305 52.037 -0.350 0.000 0.932 174 A CB 0.019 18.741 19.000 -0.463 0.000 1.037 174 A HN 0.195 nan 8.150 nan 0.000 0.522 175 I N 1.095 121.581 120.570 -0.140 0.000 2.474 175 I HA 0.277 4.399 4.170 -0.080 0.000 0.287 175 I C -0.443 175.660 176.117 -0.023 0.000 1.048 175 I CA 0.048 61.307 61.300 -0.068 0.000 1.383 175 I CB 1.196 39.164 38.000 -0.054 0.000 1.412 175 I HN 0.141 nan 8.210 nan 0.000 0.531 176 L N 6.495 127.721 121.223 0.005 0.000 2.354 176 L HA 0.612 4.904 4.340 -0.080 0.000 0.269 176 L C -0.254 176.639 176.870 0.039 0.000 1.005 176 L CA -0.762 54.080 54.840 0.003 0.000 0.819 176 L CB 2.079 44.114 42.059 -0.040 0.000 1.311 176 L HN 0.544 nan 8.230 nan 0.000 0.423 177 R N 2.445 122.929 120.500 -0.027 0.000 2.534 177 R HA 0.675 4.967 4.340 -0.080 0.000 0.301 177 R C -1.887 174.294 176.300 -0.199 0.000 0.961 177 R CA -0.712 55.288 56.100 -0.166 0.000 0.871 177 R CB 1.767 32.005 30.300 -0.103 0.000 1.170 177 R HN 0.459 nan 8.270 nan 0.000 0.446 178 L N 4.030 125.096 121.223 -0.262 0.000 2.372 178 L HA 0.399 4.691 4.340 -0.080 0.000 0.274 178 L C -1.249 175.483 176.870 -0.229 0.000 0.988 178 L CA -0.297 54.416 54.840 -0.212 0.000 0.833 178 L CB 1.870 43.823 42.059 -0.177 0.000 1.236 178 L HN 0.621 nan 8.230 nan 0.000 0.410 179 D N 6.036 126.297 120.400 -0.231 0.000 2.801 179 D HA 0.264 4.856 4.640 -0.080 0.000 0.232 179 D C -0.713 175.504 176.300 -0.137 0.000 1.128 179 D CA 0.748 54.605 54.000 -0.238 0.000 1.003 179 D CB -0.104 40.434 40.800 -0.437 0.000 1.110 179 D HN 0.411 nan 8.370 nan 0.000 0.477 180 L N 0.617 121.768 121.223 -0.119 0.000 2.541 180 L HA 0.633 4.925 4.340 -0.080 0.000 0.266 180 L C -1.020 175.799 176.870 -0.085 0.000 0.966 180 L CA -0.246 54.535 54.840 -0.098 0.000 0.871 180 L CB 1.111 43.093 42.059 -0.128 0.000 1.232 180 L HN 0.188 nan 8.230 nan 0.000 0.408 181 A N 2.756 125.546 122.820 -0.048 0.000 3.742 181 A HA 0.686 4.958 4.320 -0.080 0.000 0.282 181 A C 0.850 178.434 177.584 -0.000 0.000 1.117 181 A CA 0.173 52.193 52.037 -0.029 0.000 0.624 181 A CB 0.003 18.987 19.000 -0.027 0.000 1.548 181 A HN 0.682 nan 8.150 nan 0.000 0.723 182 G N -0.235 108.572 108.800 0.010 0.000 2.440 182 G HA2 -0.204 3.708 3.960 -0.080 0.000 0.218 182 G HA3 -0.204 3.708 3.960 -0.080 0.000 0.218 182 G C 1.433 176.343 174.900 0.017 0.000 1.154 182 G CA 1.765 46.882 45.100 0.029 0.000 0.767 182 G HN 0.824 nan 8.290 nan 0.000 0.552 183 R N 1.225 121.721 120.500 -0.007 0.000 2.091 183 R HA -0.084 4.207 4.340 -0.080 0.000 0.238 183 R C 2.032 178.329 176.300 -0.004 0.000 1.136 183 R CA 2.151 58.239 56.100 -0.020 0.000 0.959 183 R CB -0.716 29.552 30.300 -0.053 0.000 0.856 183 R HN 0.345 nan 8.270 nan 0.000 0.437 184 D N 0.187 120.587 120.400 0.000 0.000 2.144 184 D HA -0.133 4.459 4.640 -0.080 0.000 0.200 184 D C 1.951 178.279 176.300 0.048 0.000 0.978 184 D CA 1.517 55.522 54.000 0.009 0.000 0.833 184 D CB -0.023 40.765 40.800 -0.020 0.000 0.961 184 D HN 0.316 nan 8.370 nan 0.000 0.470 185 L N 0.832 122.088 121.223 0.054 0.000 2.093 185 L HA -0.120 4.172 4.340 -0.080 0.000 0.208 185 L C 2.641 179.578 176.870 0.111 0.000 1.085 185 L CA 0.977 55.881 54.840 0.107 0.000 0.755 185 L CB -0.799 41.323 42.059 0.106 0.000 0.904 185 L HN -0.020 nan 8.230 nan 0.000 0.435 186 T N -0.671 113.920 114.554 0.061 0.000 2.684 186 T HA -0.185 4.117 4.350 -0.080 0.000 0.267 186 T C 1.471 176.183 174.700 0.021 0.000 1.036 186 T CA 1.635 63.747 62.100 0.020 0.000 1.148 186 T CB -0.243 68.623 68.868 -0.004 0.000 0.863 186 T HN 0.305 nan 8.240 nan 0.000 0.436 187 D N -0.083 120.344 120.400 0.044 0.000 2.144 187 D HA -0.071 4.521 4.640 -0.080 0.000 0.199 187 D C 1.692 178.052 176.300 0.101 0.000 0.984 187 D CA 0.864 54.897 54.000 0.054 0.000 0.834 187 D CB -0.377 40.453 40.800 0.049 0.000 0.955 187 D HN 0.402 nan 8.370 nan 0.000 0.465 188 Y N 1.012 121.307 120.300 -0.009 0.000 2.242 188 Y HA -0.113 4.389 4.550 -0.080 0.000 0.291 188 Y C 2.059 177.953 175.900 -0.009 0.000 1.137 188 Y CA 0.717 58.815 58.100 -0.002 0.000 1.181 188 Y CB -0.431 38.034 38.460 0.009 0.000 0.989 188 Y HN -0.087 nan 8.280 nan 0.000 0.527 189 L N 0.048 121.228 121.223 -0.073 0.000 2.083 189 L HA -0.222 4.070 4.340 -0.080 0.000 0.209 189 L C 2.219 179.002 176.870 -0.146 0.000 1.083 189 L CA 1.838 56.575 54.840 -0.171 0.000 0.752 189 L CB -0.714 41.276 42.059 -0.115 0.000 0.899 189 L HN 0.296 nan 8.230 nan 0.000 0.433 190 M N -0.827 118.724 119.600 -0.082 0.000 2.108 190 M HA -0.261 4.171 4.480 -0.080 0.000 0.261 190 M C 2.310 178.622 176.300 0.020 0.000 1.066 190 M CA 1.933 57.226 55.300 -0.011 0.000 1.107 190 M CB -0.478 32.139 32.600 0.029 0.000 1.356 190 M HN 0.222 nan 8.290 nan 0.000 0.406 191 K N 1.431 121.811 120.400 -0.033 0.000 2.025 191 K HA -0.161 4.111 4.320 -0.080 0.000 0.207 191 K C 1.764 178.309 176.600 -0.091 0.000 1.049 191 K CA 1.680 57.944 56.287 -0.039 0.000 0.933 191 K CB -0.276 32.213 32.500 -0.018 0.000 0.714 191 K HN 0.545 nan 8.250 nan 0.000 0.438 192 I N -1.444 118.994 120.570 -0.219 0.000 2.761 192 I HA -0.090 4.032 4.170 -0.080 0.000 0.261 192 I C 1.781 177.842 176.117 -0.093 0.000 1.198 192 I CA 0.632 61.800 61.300 -0.220 0.000 1.482 192 I CB -0.153 37.601 38.000 -0.410 0.000 1.100 192 I HN 0.015 nan 8.210 nan 0.000 0.445 193 L N 1.007 122.219 121.223 -0.018 0.000 2.291 193 L HA -0.083 4.209 4.340 -0.080 0.000 0.214 193 L C 2.518 179.505 176.870 0.196 0.000 1.120 193 L CA 1.215 56.144 54.840 0.149 0.000 0.799 193 L CB -0.653 41.541 42.059 0.226 0.000 0.925 193 L HN 0.292 nan 8.230 nan 0.000 0.446 194 T N -0.747 113.873 114.554 0.111 0.000 2.812 194 T HA -0.147 4.155 4.350 -0.080 0.000 0.264 194 T C 1.460 176.155 174.700 -0.009 0.000 1.042 194 T CA 1.015 63.153 62.100 0.064 0.000 1.140 194 T CB -0.086 68.809 68.868 0.045 0.000 0.870 194 T HN 0.358 nan 8.240 nan 0.000 0.445 195 E N 0.535 120.719 120.200 -0.027 0.000 2.533 195 E HA 0.005 4.307 4.350 -0.080 0.000 0.201 195 E C 1.962 178.520 176.600 -0.072 0.000 1.097 195 E CA 0.196 56.565 56.400 -0.052 0.000 0.887 195 E CB 0.065 29.729 29.700 -0.059 0.000 0.855 195 E HN 0.253 nan 8.360 nan 0.000 0.540 196 R N -0.741 119.710 120.500 -0.081 0.000 2.365 196 R HA 0.061 4.353 4.340 -0.080 0.000 0.223 196 R C 0.896 177.016 176.300 -0.301 0.000 0.899 196 R CA 0.765 56.773 56.100 -0.152 0.000 1.059 196 R CB 0.603 30.841 30.300 -0.103 0.000 1.086 196 R HN 0.234 nan 8.270 nan 0.000 0.522 197 G N -0.273 108.376 108.800 -0.252 0.000 2.231 197 G HA2 -0.234 3.678 3.960 -0.080 0.000 0.206 197 G HA3 -0.234 3.678 3.960 -0.080 0.000 0.206 197 G C -0.411 174.327 174.900 -0.271 0.000 0.996 197 G CA -0.243 44.685 45.100 -0.287 0.000 0.645 197 G HN 0.173 nan 8.290 nan 0.000 0.498 198 Y N 0.935 121.217 120.300 -0.029 0.000 2.298 198 Y HA 0.683 5.185 4.550 -0.080 0.000 0.329 198 Y C 1.081 176.886 175.900 -0.160 0.000 1.293 198 Y CA -0.389 57.648 58.100 -0.104 0.000 1.388 198 Y CB 1.551 40.020 38.460 0.015 0.000 1.309 198 Y HN 0.078 nan 8.280 nan 0.000 0.544 199 S N 1.873 117.458 115.700 -0.191 0.000 2.158 199 S HA 0.466 4.888 4.470 -0.080 0.000 0.160 199 S C -1.618 172.808 174.600 -0.290 0.000 1.693 199 S CA -0.557 57.540 58.200 -0.171 0.000 1.251 199 S CB -1.031 62.099 63.200 -0.116 0.000 1.153 199 S HN 0.420 nan 8.310 nan 0.000 0.439 200 F N 2.431 122.403 119.950 0.037 0.000 2.371 200 F HA 0.383 4.862 4.527 -0.080 0.000 0.363 200 F C 1.650 177.454 175.800 0.007 0.000 1.122 200 F CA -0.399 57.608 58.000 0.012 0.000 1.129 200 F CB 1.717 40.712 39.000 -0.009 0.000 1.173 200 F HN 0.530 nan 8.300 nan 0.000 0.489 201 T N -3.133 111.504 114.554 0.138 0.000 3.051 201 T HA 0.085 4.387 4.350 -0.080 0.000 0.254 201 T C 0.735 175.475 174.700 0.067 0.000 0.916 201 T CA 0.376 62.526 62.100 0.083 0.000 0.894 201 T CB -0.201 68.693 68.868 0.044 0.000 1.251 201 T HN 0.466 nan 8.240 nan 0.000 0.517 202 T N 1.263 115.858 114.554 0.068 0.000 2.816 202 T HA 0.390 4.692 4.350 -0.080 0.000 0.282 202 T C 1.755 176.490 174.700 0.058 0.000 0.993 202 T CA 0.428 62.560 62.100 0.053 0.000 0.994 202 T CB 1.163 70.056 68.868 0.043 0.000 1.025 202 T HN 0.305 nan 8.240 nan 0.000 0.529 203 T N -1.718 112.863 114.554 0.045 0.000 2.788 203 T HA -0.157 4.145 4.350 -0.080 0.000 0.268 203 T C 1.645 176.373 174.700 0.046 0.000 1.044 203 T CA 1.451 63.578 62.100 0.044 0.000 1.139 203 T CB -0.647 68.246 68.868 0.041 0.000 0.867 203 T HN 0.887 nan 8.240 nan 0.000 0.454 204 E N 1.357 121.586 120.200 0.048 0.000 2.158 204 E HA -0.140 4.162 4.350 -0.080 0.000 0.191 204 E C 2.040 178.683 176.600 0.071 0.000 0.982 204 E CA 0.895 57.325 56.400 0.050 0.000 0.823 204 E CB -0.269 29.457 29.700 0.043 0.000 0.766 204 E HN 0.685 nan 8.360 nan 0.000 0.468 205 E N 0.727 120.987 120.200 0.100 0.000 2.150 205 E HA -0.157 4.145 4.350 -0.080 0.000 0.193 205 E C 2.191 178.850 176.600 0.098 0.000 0.985 205 E CA 0.668 57.172 56.400 0.173 0.000 0.814 205 E CB -0.106 29.749 29.700 0.259 0.000 0.752 205 E HN 0.211 nan 8.360 nan 0.000 0.466 206 R N 1.145 121.681 120.500 0.061 0.000 2.105 206 R HA -0.188 4.104 4.340 -0.080 0.000 0.239 206 R C 1.818 178.107 176.300 -0.019 0.000 1.135 206 R CA 1.371 57.478 56.100 0.012 0.000 0.967 206 R CB 0.092 30.405 30.300 0.021 0.000 0.861 206 R HN 0.057 nan 8.270 nan 0.000 0.442 207 E N 0.426 120.628 120.200 0.004 0.000 2.152 207 E HA -0.141 4.161 4.350 -0.080 0.000 0.192 207 E C 2.042 178.630 176.600 -0.020 0.000 0.983 207 E CA 0.975 57.374 56.400 -0.001 0.000 0.818 207 E CB -0.089 29.623 29.700 0.020 0.000 0.758 207 E HN 0.480 nan 8.360 nan 0.000 0.467 208 I N 0.445 121.003 120.570 -0.019 0.000 2.202 208 I HA -0.222 3.900 4.170 -0.080 0.000 0.242 208 I C 2.362 178.345 176.117 -0.223 0.000 1.091 208 I CA 0.695 61.966 61.300 -0.048 0.000 1.368 208 I CB -0.203 37.818 38.000 0.035 0.000 1.058 208 I HN -0.088 nan 8.210 nan 0.000 0.410 209 V N 0.763 120.493 119.914 -0.306 0.000 2.515 209 V HA -0.255 3.817 4.120 -0.080 0.000 0.250 209 V C 2.603 178.546 176.094 -0.252 0.000 1.058 209 V CA 1.698 63.748 62.300 -0.418 0.000 1.064 209 V CB -0.818 30.745 31.823 -0.434 0.000 0.675 209 V HN 0.406 nan 8.190 nan 0.000 0.461 210 R N 0.241 120.652 120.500 -0.148 0.000 2.091 210 R HA -0.252 4.040 4.340 -0.080 0.000 0.238 210 R C 2.112 178.358 176.300 -0.089 0.000 1.136 210 R CA 2.405 58.452 56.100 -0.088 0.000 0.959 210 R CB -0.428 29.844 30.300 -0.048 0.000 0.856 210 R HN 0.594 nan 8.270 nan 0.000 0.437 211 D N -0.046 120.298 120.400 -0.092 0.000 2.097 211 D HA -0.145 4.447 4.640 -0.080 0.000 0.195 211 D C 1.932 178.148 176.300 -0.140 0.000 0.989 211 D CA 1.529 55.494 54.000 -0.058 0.000 0.827 211 D CB -0.019 40.800 40.800 0.032 0.000 0.966 211 D HN 0.283 nan 8.370 nan 0.000 0.456 212 I N 0.376 120.725 120.570 -0.367 0.000 2.118 212 I HA -0.296 3.826 4.170 -0.080 0.000 0.241 212 I C 2.517 178.509 176.117 -0.209 0.000 1.070 212 I CA 1.248 62.241 61.300 -0.512 0.000 1.327 212 I CB -0.375 37.201 38.000 -0.706 0.000 1.034 212 I HN 0.068 nan 8.210 nan 0.000 0.405 213 K N 1.156 121.469 120.400 -0.144 0.000 2.044 213 K HA -0.261 4.011 4.320 -0.080 0.000 0.210 213 K C 1.925 178.555 176.600 0.050 0.000 1.049 213 K CA 2.069 58.352 56.287 -0.006 0.000 0.927 213 K CB -0.111 32.400 32.500 0.018 0.000 0.713 213 K HN 0.394 nan 8.250 nan 0.000 0.443 214 E N -0.339 119.852 120.200 -0.015 0.000 2.208 214 E HA -0.112 4.190 4.350 -0.080 0.000 0.193 214 E C 1.865 178.465 176.600 -0.001 0.000 0.988 214 E CA 0.665 57.041 56.400 -0.042 0.000 0.828 214 E CB 0.245 29.910 29.700 -0.059 0.000 0.763 214 E HN 0.195 nan 8.360 nan 0.000 0.478 215 K N 0.037 120.456 120.400 0.031 0.000 2.202 215 K HA 0.105 4.377 4.320 -0.080 0.000 0.201 215 K C 1.909 178.568 176.600 0.099 0.000 1.051 215 K CA 0.581 56.911 56.287 0.072 0.000 0.977 215 K CB 0.387 32.962 32.500 0.125 0.000 0.792 215 K HN 0.163 nan 8.250 nan 0.000 0.469 216 L N -0.193 121.093 121.223 0.105 0.000 2.642 216 L HA 0.180 4.472 4.340 -0.080 0.000 0.233 216 L C 0.672 177.685 176.870 0.238 0.000 1.077 216 L CA -0.257 54.671 54.840 0.147 0.000 0.879 216 L CB 0.432 42.555 42.059 0.105 0.000 1.151 216 L HN -0.086 nan 8.230 nan 0.000 0.495 217 C N 0.786 120.233 119.300 0.244 0.000 2.656 217 C HA 0.332 4.744 4.460 -0.080 0.000 0.391 217 C C 0.030 175.302 174.990 0.469 0.000 1.300 217 C CA -0.321 58.877 59.018 0.300 0.000 2.302 217 C CB -0.457 27.454 27.740 0.284 0.000 2.655 217 C HN 0.402 nan 8.230 nan 0.000 0.656 218 Y N -1.544 118.891 120.300 0.226 0.000 2.656 218 Y HA 0.655 5.157 4.550 -0.080 0.000 0.334 218 Y C -1.275 174.706 175.900 0.135 0.000 1.179 218 Y CA -1.326 56.902 58.100 0.213 0.000 1.050 218 Y CB 0.406 38.969 38.460 0.171 0.000 1.308 218 Y HN 0.283 nan 8.280 nan 0.000 0.456 219 V N 3.070 123.098 119.914 0.191 0.000 2.383 219 V HA 0.700 4.772 4.120 -0.080 0.000 0.275 219 V C 0.510 176.658 176.094 0.091 0.000 1.036 219 V CA -0.217 62.114 62.300 0.052 0.000 0.889 219 V CB 0.640 32.519 31.823 0.093 0.000 0.985 219 V HN 1.018 nan 8.190 nan 0.000 0.459 220 A N 4.247 127.042 122.820 -0.042 0.000 2.407 220 A HA 0.426 4.698 4.320 -0.080 0.000 0.248 220 A C 0.886 178.412 177.584 -0.097 0.000 1.082 220 A CA -0.251 51.744 52.037 -0.071 0.000 0.785 220 A CB 0.363 19.217 19.000 -0.242 0.000 1.020 220 A HN 0.863 nan 8.150 nan 0.000 0.489 221 L N 0.769 121.944 121.223 -0.081 0.000 2.072 221 L HA 0.072 4.364 4.340 -0.080 0.000 0.205 221 L C 0.442 177.239 176.870 -0.121 0.000 1.079 221 L CA 1.910 56.687 54.840 -0.104 0.000 0.752 221 L CB 0.002 42.020 42.059 -0.068 0.000 0.906 221 L HN 0.761 nan 8.230 nan 0.000 0.436 222 D N -1.692 118.648 120.400 -0.101 0.000 2.473 222 D HA 0.022 4.614 4.640 -0.080 0.000 0.253 222 D C 0.581 176.852 176.300 -0.047 0.000 1.233 222 D CA -0.469 53.489 54.000 -0.071 0.000 0.908 222 D CB 1.031 41.789 40.800 -0.069 0.000 1.170 222 D HN 0.062 nan 8.370 nan 0.000 0.558 223 F N 3.950 123.827 119.950 -0.122 0.000 2.102 223 F HA -0.114 4.365 4.527 -0.079 0.000 0.298 223 F C 1.983 177.791 175.800 0.014 0.000 1.105 223 F CA 1.485 59.456 58.000 -0.048 0.000 1.239 223 F CB 0.227 39.233 39.000 0.011 0.000 0.991 223 F HN 0.433 nan 8.300 nan 0.000 0.474 224 E N 0.326 120.499 120.200 -0.045 0.000 2.077 224 E HA -0.314 3.988 4.350 -0.080 0.000 0.193 224 E C 2.150 178.659 176.600 -0.151 0.000 0.989 224 E CA 1.651 57.986 56.400 -0.109 0.000 0.800 224 E CB -0.362 29.346 29.700 0.012 0.000 0.746 224 E HN 0.586 nan 8.360 nan 0.000 0.452 225 Q N 0.853 120.579 119.800 -0.123 0.000 2.119 225 Q HA -0.161 4.131 4.340 -0.080 0.000 0.201 225 Q C 1.883 177.784 176.000 -0.166 0.000 0.972 225 Q CA 1.968 57.701 55.803 -0.116 0.000 0.847 225 Q CB -0.142 28.542 28.738 -0.091 0.000 0.903 225 Q HN 0.131 nan 8.270 nan 0.000 0.433 226 E N -0.768 119.267 120.200 -0.275 0.000 2.106 226 E HA -0.106 4.196 4.350 -0.080 0.000 0.192 226 E C 1.686 178.154 176.600 -0.220 0.000 0.984 226 E CA 1.368 57.513 56.400 -0.426 0.000 0.806 226 E CB -0.051 29.088 29.700 -0.936 0.000 0.750 226 E HN 0.362 nan 8.360 nan 0.000 0.458 227 M N -0.123 119.366 119.600 -0.186 0.000 2.108 227 M HA -0.124 4.308 4.480 -0.080 0.000 0.261 227 M C 2.281 178.566 176.300 -0.026 0.000 1.066 227 M CA 1.642 56.912 55.300 -0.051 0.000 1.107 227 M CB -1.077 31.364 32.600 -0.266 0.000 1.356 227 M HN 0.245 nan 8.290 nan 0.000 0.406 228 A N -0.404 122.378 122.820 -0.063 0.000 1.930 228 A HA -0.111 4.161 4.320 -0.080 0.000 0.217 228 A C 2.280 179.854 177.584 -0.017 0.000 1.175 228 A CA 2.052 54.067 52.037 -0.036 0.000 0.627 228 A CB -1.015 17.959 19.000 -0.043 0.000 0.815 228 A HN 0.473 nan 8.150 nan 0.000 0.443 229 T N 0.435 114.974 114.554 -0.025 0.000 2.746 229 T HA -0.059 4.243 4.350 -0.080 0.000 0.267 229 T C 2.184 176.905 174.700 0.035 0.000 1.039 229 T CA 1.646 63.742 62.100 -0.007 0.000 1.142 229 T CB -0.418 68.432 68.868 -0.030 0.000 0.866 229 T HN 0.584 nan 8.240 nan 0.000 0.444 230 A N 1.118 123.986 122.820 0.081 0.000 1.969 230 A HA 0.289 4.561 4.320 -0.080 0.000 0.218 230 A C 2.491 180.112 177.584 0.061 0.000 1.169 230 A CA 1.520 53.628 52.037 0.117 0.000 0.635 230 A CB -0.756 18.378 19.000 0.223 0.000 0.810 230 A HN 0.502 nan 8.150 nan 0.000 0.445 231 A N -0.083 122.758 122.820 0.036 0.000 2.119 231 A HA 0.113 4.384 4.320 -0.080 0.000 0.216 231 A C 2.198 179.788 177.584 0.011 0.000 1.152 231 A CA 1.648 53.694 52.037 0.015 0.000 0.708 231 A CB -0.435 18.566 19.000 0.002 0.000 0.805 231 A HN 0.868 nan 8.150 nan 0.000 0.460 232 S N -1.343 114.365 115.700 0.012 0.000 2.511 232 S HA 0.318 4.740 4.470 -0.080 0.000 0.214 232 S C 0.613 175.219 174.600 0.011 0.000 0.997 232 S CA 0.604 58.809 58.200 0.007 0.000 0.908 232 S CB -0.290 62.911 63.200 0.002 0.000 0.803 232 S HN 1.144 nan 8.310 nan 0.000 0.504 233 S N 0.742 116.454 115.700 0.020 0.000 2.636 233 S HA 0.501 4.923 4.470 -0.080 0.000 0.268 233 S C -0.057 174.564 174.600 0.035 0.000 1.159 233 S CA 0.012 58.225 58.200 0.022 0.000 0.815 233 S CB 0.777 63.988 63.200 0.018 0.000 1.130 233 S HN 0.543 nan 8.310 nan 0.000 0.471 234 S N 0.288 116.009 115.700 0.034 0.000 2.622 234 S HA 0.165 4.587 4.470 -0.080 0.000 0.236 234 S C 1.490 176.120 174.600 0.051 0.000 0.956 234 S CA 0.394 58.621 58.200 0.046 0.000 0.971 234 S CB -0.696 62.528 63.200 0.040 0.000 0.782 234 S HN 1.288 nan 8.310 nan 0.000 0.468 235 S N 1.734 117.462 115.700 0.046 0.000 2.442 235 S HA 0.050 4.472 4.470 -0.080 0.000 0.236 235 S C 1.403 176.036 174.600 0.055 0.000 1.007 235 S CA 0.581 58.804 58.200 0.039 0.000 0.965 235 S CB -0.706 62.508 63.200 0.024 0.000 0.773 235 S HN 0.621 nan 8.310 nan 0.000 0.504 236 L N 0.589 121.867 121.223 0.092 0.000 2.607 236 L HA 0.330 4.622 4.340 -0.080 0.000 0.228 236 L C 0.565 177.530 176.870 0.158 0.000 1.123 236 L CA -0.069 54.857 54.840 0.143 0.000 0.890 236 L CB -0.159 42.045 42.059 0.243 0.000 1.103 236 L HN 0.263 nan 8.230 nan 0.000 0.468 237 E N 1.509 121.779 120.200 0.117 0.000 2.373 237 E HA 0.199 4.501 4.350 -0.080 0.000 0.267 237 E C -0.299 176.362 176.600 0.101 0.000 1.032 237 E CA 0.233 56.698 56.400 0.110 0.000 0.889 237 E CB 0.825 30.577 29.700 0.088 0.000 0.984 237 E HN -0.011 nan 8.360 nan 0.000 0.425 238 K N 1.130 121.595 120.400 0.109 0.000 2.477 238 K HA 0.435 4.707 4.320 -0.080 0.000 0.255 238 K C -0.902 175.763 176.600 0.107 0.000 0.952 238 K CA -0.718 55.630 56.287 0.102 0.000 0.826 238 K CB 2.318 34.886 32.500 0.113 0.000 1.331 238 K HN 0.333 nan 8.250 nan 0.000 0.437 239 S N 0.644 116.406 115.700 0.102 0.000 2.638 239 S HA 0.566 4.988 4.470 -0.080 0.000 0.298 239 S C -1.364 173.332 174.600 0.160 0.000 1.111 239 S CA -0.611 57.657 58.200 0.112 0.000 1.027 239 S CB 0.870 64.115 63.200 0.075 0.000 1.064 239 S HN 0.536 nan 8.310 nan 0.000 0.525 240 Y N 0.978 121.278 120.300 0.001 0.000 2.401 240 Y HA 0.350 4.852 4.550 -0.080 0.000 0.330 240 Y C -0.816 175.076 175.900 -0.012 0.000 1.071 240 Y CA -0.467 57.626 58.100 -0.012 0.000 1.049 240 Y CB 1.179 39.618 38.460 -0.034 0.000 1.239 240 Y HN 0.682 nan 8.280 nan 0.000 0.437 241 E N 6.616 126.541 120.200 -0.458 0.000 2.146 241 E HA 0.407 4.709 4.350 -0.080 0.000 0.282 241 E C -1.111 175.288 176.600 -0.335 0.000 0.989 241 E CA -0.499 55.733 56.400 -0.279 0.000 0.799 241 E CB 0.827 30.402 29.700 -0.209 0.000 1.088 241 E HN 0.752 nan 8.360 nan 0.000 0.397 242 L N 3.949 125.134 121.223 -0.063 0.000 2.475 242 L HA 0.160 4.452 4.340 -0.080 0.000 0.253 242 L C 1.753 178.619 176.870 -0.007 0.000 1.198 242 L CA -0.245 54.618 54.840 0.039 0.000 0.814 242 L CB 0.479 42.611 42.059 0.122 0.000 1.134 242 L HN 0.626 nan 8.230 nan 0.000 0.478 243 K N 0.093 120.509 120.400 0.025 0.000 2.113 243 K HA -0.202 4.070 4.320 -0.080 0.000 0.208 243 K C 0.996 177.597 176.600 0.003 0.000 1.047 243 K CA 1.873 58.165 56.287 0.008 0.000 0.928 243 K CB -0.317 32.199 32.500 0.026 0.000 0.716 243 K HN 0.745 nan 8.250 nan 0.000 0.446 244 D N -0.805 119.602 120.400 0.012 0.000 2.340 244 D HA 0.067 4.659 4.640 -0.080 0.000 0.220 244 D C 1.135 177.436 176.300 0.003 0.000 1.039 244 D CA 0.624 54.629 54.000 0.008 0.000 0.866 244 D CB 0.439 41.246 40.800 0.013 0.000 0.913 244 D HN 0.500 nan 8.370 nan 0.000 0.523 245 G N 0.383 109.181 108.800 -0.004 0.000 2.179 245 G HA2 -0.285 3.627 3.960 -0.080 0.000 0.220 245 G HA3 -0.285 3.627 3.960 -0.080 0.000 0.220 245 G C 0.081 174.981 174.900 0.000 0.000 0.990 245 G CA 0.063 45.157 45.100 -0.009 0.000 0.646 245 G HN 0.531 nan 8.290 nan 0.000 0.517 246 Q N 0.640 120.448 119.800 0.014 0.000 2.311 246 Q HA 0.464 4.756 4.340 -0.080 0.000 0.272 246 Q C -0.115 175.904 176.000 0.031 0.000 1.012 246 Q CA -0.042 55.778 55.803 0.028 0.000 0.891 246 Q CB 0.911 29.671 28.738 0.037 0.000 1.201 246 Q HN 0.237 nan 8.270 nan 0.000 0.391 247 V N 6.636 126.574 119.914 0.040 0.000 2.398 247 V HA 0.381 4.453 4.120 -0.080 0.000 0.286 247 V C 0.176 176.315 176.094 0.076 0.000 1.026 247 V CA -0.528 61.800 62.300 0.047 0.000 0.868 247 V CB 0.967 32.812 31.823 0.036 0.000 0.982 247 V HN 0.707 nan 8.190 nan 0.000 0.443 248 I N 1.922 122.533 120.570 0.068 0.000 2.863 248 I HA 0.860 4.982 4.170 -0.080 0.000 0.311 248 I C -0.191 175.986 176.117 0.100 0.000 1.026 248 I CA -0.241 61.075 61.300 0.028 0.000 1.077 248 I CB 2.534 40.319 38.000 -0.360 0.000 1.262 248 I HN 0.456 nan 8.210 nan 0.000 0.461 249 T N 5.082 119.751 114.554 0.191 0.000 2.861 249 T HA 0.580 4.882 4.350 -0.080 0.000 0.287 249 T C -0.699 174.117 174.700 0.193 0.000 1.003 249 T CA -0.368 61.836 62.100 0.174 0.000 0.977 249 T CB 1.648 70.613 68.868 0.161 0.000 0.996 249 T HN 0.611 nan 8.240 nan 0.000 0.448 250 I N 1.841 122.487 120.570 0.127 0.000 2.498 250 I HA 0.690 4.812 4.170 -0.080 0.000 0.290 250 I C 0.341 176.511 176.117 0.088 0.000 1.032 250 I CA -0.310 61.049 61.300 0.098 0.000 1.073 250 I CB 1.496 39.523 38.000 0.045 0.000 1.251 250 I HN 0.781 nan 8.210 nan 0.000 0.426 251 G N 4.306 113.140 108.800 0.056 0.000 2.887 251 G HA2 0.010 3.922 3.960 -0.080 0.000 0.210 251 G HA3 0.010 3.922 3.960 -0.080 0.000 0.210 251 G C 0.678 175.573 174.900 -0.008 0.000 1.964 251 G CA 0.412 45.547 45.100 0.059 0.000 0.738 251 G HN 0.642 nan 8.290 nan 0.000 0.790 252 N N 1.196 119.821 118.700 -0.125 0.000 2.453 252 N HA -0.033 4.659 4.740 -0.080 0.000 0.183 252 N C 1.456 176.557 175.510 -0.683 0.000 1.041 252 N CA 1.596 54.333 53.050 -0.523 0.000 0.900 252 N CB -0.357 37.889 38.487 -0.402 0.000 0.961 252 N HN 0.438 nan 8.380 nan 0.000 0.443 253 E N 0.668 120.676 120.200 -0.319 0.000 2.219 253 E HA -0.120 4.181 4.350 -0.080 0.000 0.198 253 E C 1.871 178.336 176.600 -0.226 0.000 0.998 253 E CA 1.020 57.272 56.400 -0.246 0.000 0.818 253 E CB -0.174 29.443 29.700 -0.138 0.000 0.741 253 E HN 0.464 nan 8.360 nan 0.000 0.477 254 R N -0.381 120.013 120.500 -0.176 0.000 2.105 254 R HA -0.156 4.136 4.340 -0.080 0.000 0.239 254 R C 1.923 178.121 176.300 -0.170 0.000 1.135 254 R CA 1.827 57.900 56.100 -0.045 0.000 0.967 254 R CB -0.340 30.084 30.300 0.208 0.000 0.861 254 R HN 0.419 nan 8.270 nan 0.000 0.442 255 F N -2.011 117.768 119.950 -0.285 0.000 2.717 255 F HA 0.367 4.845 4.527 -0.080 0.000 0.297 255 F C 1.793 177.586 175.800 -0.012 0.000 1.113 255 F CA -0.578 57.205 58.000 -0.361 0.000 1.319 255 F CB -0.126 38.497 39.000 -0.630 0.000 1.097 255 F HN -0.331 nan 8.300 nan 0.000 0.595 256 R N 0.279 120.658 120.500 -0.201 0.000 2.092 256 R HA -0.119 4.173 4.340 -0.080 0.000 0.231 256 R C 2.369 178.816 176.300 0.244 0.000 1.119 256 R CA 1.453 57.646 56.100 0.156 0.000 0.970 256 R CB -0.987 29.333 30.300 0.034 0.000 0.864 256 R HN 0.577 nan 8.270 nan 0.000 0.440 257 C N 1.549 120.902 119.300 0.089 0.000 2.418 257 C HA -0.032 4.380 4.460 -0.080 0.000 0.280 257 C C -0.554 174.469 174.990 0.056 0.000 1.223 257 C CA 0.850 59.963 59.018 0.157 0.000 1.736 257 C CB -1.013 26.742 27.740 0.024 0.000 2.056 257 C HN 0.304 nan 8.230 nan 0.000 0.459 258 P HA -0.029 nan 4.420 nan 0.000 0.233 258 P C 1.089 178.304 177.300 -0.142 0.000 1.167 258 P CA 1.364 64.266 63.100 -0.330 0.000 0.770 258 P CB -0.327 30.894 31.700 -0.799 0.000 0.837 259 E N 1.251 121.399 120.200 -0.086 0.000 2.209 259 E HA -0.148 4.154 4.350 -0.080 0.000 0.196 259 E C 1.981 178.328 176.600 -0.422 0.000 0.993 259 E CA 1.228 57.503 56.400 -0.210 0.000 0.819 259 E CB -1.091 28.382 29.700 -0.378 0.000 0.745 259 E HN 0.121 nan 8.360 nan 0.000 0.477 260 A N 0.168 122.774 122.820 -0.357 0.000 2.076 260 A HA -0.149 4.123 4.320 -0.080 0.000 0.220 260 A C 2.111 179.496 177.584 -0.331 0.000 1.160 260 A CA 1.226 53.004 52.037 -0.432 0.000 0.653 260 A CB -0.625 18.170 19.000 -0.341 0.000 0.801 260 A HN 0.361 nan 8.150 nan 0.000 0.455 261 L N -2.369 118.690 121.223 -0.274 0.000 2.131 261 L HA -0.133 4.159 4.340 -0.080 0.000 0.210 261 L C 2.101 178.684 176.870 -0.480 0.000 1.092 261 L CA 1.154 55.772 54.840 -0.370 0.000 0.759 261 L CB -0.391 41.400 42.059 -0.446 0.000 0.903 261 L HN 0.437 nan 8.230 nan 0.000 0.435 262 F N -1.362 118.451 119.950 -0.229 0.000 2.619 262 F HA 0.078 4.558 4.527 -0.079 0.000 0.293 262 F C 1.283 176.953 175.800 -0.216 0.000 1.119 262 F CA -0.030 57.868 58.000 -0.170 0.000 1.445 262 F CB 0.241 39.063 39.000 -0.296 0.000 1.119 262 F HN -0.021 nan 8.300 nan 0.000 0.573 263 Q N 0.480 120.096 119.800 -0.307 0.000 2.616 263 Q HA 0.338 4.630 4.340 -0.080 0.000 0.250 263 Q C -2.380 173.391 176.000 -0.381 0.000 0.991 263 Q CA -2.184 53.385 55.803 -0.390 0.000 0.707 263 Q CB 1.382 29.749 28.738 -0.618 0.000 1.247 263 Q HN -0.115 nan 8.270 nan 0.000 0.491 264 P HA -0.074 nan 4.420 nan 0.000 0.225 264 P C 0.856 178.107 177.300 -0.082 0.000 1.148 264 P CA 0.857 63.862 63.100 -0.158 0.000 0.779 264 P CB 0.459 32.083 31.700 -0.127 0.000 0.780 265 S N -1.242 114.443 115.700 -0.024 0.000 2.392 265 S HA -0.188 4.234 4.470 -0.080 0.000 0.232 265 S C 1.413 176.112 174.600 0.165 0.000 1.041 265 S CA 1.122 59.367 58.200 0.075 0.000 1.026 265 S CB -0.954 62.325 63.200 0.132 0.000 0.845 265 S HN 0.071 nan 8.310 nan 0.000 0.465 266 F N 1.074 120.922 119.950 -0.171 0.000 2.236 266 F HA -0.016 4.463 4.527 -0.080 0.000 0.302 266 F C 1.616 177.228 175.800 -0.312 0.000 1.073 266 F CA 0.648 58.503 58.000 -0.242 0.000 1.336 266 F CB -0.533 38.234 39.000 -0.389 0.000 1.040 266 F HN 0.206 nan 8.300 nan 0.000 0.507 267 L N -1.436 119.729 121.223 -0.098 0.000 2.728 267 L HA 0.339 4.631 4.340 -0.080 0.000 0.238 267 L C 1.539 178.377 176.870 -0.054 0.000 1.143 267 L CA 0.490 55.250 54.840 -0.133 0.000 0.937 267 L CB -0.385 41.567 42.059 -0.178 0.000 1.225 267 L HN 0.271 nan 8.230 nan 0.000 0.507 268 G N 0.553 109.338 108.800 -0.025 0.000 2.143 268 G HA2 -0.290 3.622 3.960 -0.080 0.000 0.248 268 G HA3 -0.290 3.622 3.960 -0.080 0.000 0.248 268 G C 0.184 175.069 174.900 -0.024 0.000 0.991 268 G CA -0.014 45.077 45.100 -0.015 0.000 0.689 268 G HN 0.267 nan 8.290 nan 0.000 0.522 269 M N 0.480 120.057 119.600 -0.038 0.000 2.264 269 M HA 0.316 4.748 4.480 -0.080 0.000 0.352 269 M C 0.297 176.573 176.300 -0.040 0.000 1.173 269 M CA -0.168 55.104 55.300 -0.048 0.000 1.075 269 M CB 1.067 33.623 32.600 -0.072 0.000 1.621 269 M HN 0.123 nan 8.290 nan 0.000 0.457 270 E N 2.597 122.775 120.200 -0.037 0.000 1.932 270 E HA 0.475 4.777 4.350 -0.080 0.000 0.259 270 E C -0.964 175.610 176.600 -0.044 0.000 1.099 270 E CA -0.390 55.991 56.400 -0.032 0.000 0.970 270 E CB 0.456 30.142 29.700 -0.024 0.000 1.143 270 E HN 0.637 nan 8.360 nan 0.000 0.441 271 A N 1.449 124.236 122.820 -0.054 0.000 2.572 271 A HA 0.429 4.701 4.320 -0.080 0.000 0.295 271 A C -0.569 176.970 177.584 -0.075 0.000 1.072 271 A CA -0.746 51.249 52.037 -0.069 0.000 0.691 271 A CB 1.056 20.003 19.000 -0.088 0.000 1.291 271 A HN 0.537 nan 8.150 nan 0.000 0.404 272 C N 1.182 120.430 119.300 -0.086 0.000 2.644 272 C HA 0.569 4.981 4.460 -0.080 0.000 0.417 272 C C 1.586 176.490 174.990 -0.144 0.000 1.304 272 C CA 0.446 59.395 59.018 -0.114 0.000 2.035 272 C CB 0.027 27.694 27.740 -0.122 0.000 2.673 272 C HN 1.056 nan 8.230 nan 0.000 0.602 273 G N 1.656 110.362 108.800 -0.156 0.000 2.651 273 G HA2 0.364 4.276 3.960 -0.080 0.000 0.260 273 G HA3 0.364 4.276 3.960 -0.080 0.000 0.260 273 G C 0.997 175.779 174.900 -0.196 0.000 1.216 273 G CA -0.254 44.772 45.100 -0.124 0.000 0.913 273 G HN 0.935 nan 8.290 nan 0.000 0.535 274 I N -1.833 118.609 120.570 -0.213 0.000 2.335 274 I HA -0.198 3.924 4.170 -0.080 0.000 0.251 274 I C 2.221 178.295 176.117 -0.073 0.000 1.129 274 I CA 2.154 63.330 61.300 -0.208 0.000 1.402 274 I CB -0.765 37.041 38.000 -0.324 0.000 1.069 274 I HN 0.761 nan 8.210 nan 0.000 0.424 275 H N 0.380 119.408 119.070 -0.069 0.000 2.326 275 H HA -0.013 4.495 4.556 -0.080 0.000 0.301 275 H C 2.043 177.424 175.328 0.089 0.000 1.081 275 H CA 1.333 57.433 56.048 0.087 0.000 1.334 275 H CB -0.518 29.375 29.762 0.218 0.000 1.385 275 H HN 0.411 nan 8.280 nan 0.000 0.504 276 E N 0.176 119.989 120.200 -0.645 0.000 2.106 276 E HA -0.108 4.194 4.350 -0.080 0.000 0.192 276 E C 1.986 178.534 176.600 -0.087 0.000 0.984 276 E CA 1.399 57.605 56.400 -0.323 0.000 0.806 276 E CB 0.094 29.538 29.700 -0.426 0.000 0.750 276 E HN 0.581 nan 8.360 nan 0.000 0.458 277 T N 0.291 114.766 114.554 -0.131 0.000 2.746 277 T HA -0.131 4.171 4.350 -0.080 0.000 0.267 277 T C 1.928 176.603 174.700 -0.042 0.000 1.039 277 T CA 1.667 63.719 62.100 -0.081 0.000 1.142 277 T CB -0.390 68.416 68.868 -0.103 0.000 0.866 277 T HN 0.182 nan 8.240 nan 0.000 0.444 278 T N 1.112 115.658 114.554 -0.013 0.000 2.708 278 T HA -0.130 4.172 4.350 -0.080 0.000 0.266 278 T C 1.640 176.354 174.700 0.024 0.000 1.037 278 T CA 1.422 63.527 62.100 0.009 0.000 1.146 278 T CB -0.576 68.321 68.868 0.048 0.000 0.865 278 T HN 0.498 nan 8.240 nan 0.000 0.435 279 Y N 2.846 123.128 120.300 -0.031 0.000 2.128 279 Y HA -0.195 4.307 4.550 -0.080 0.000 0.284 279 Y C 2.199 178.075 175.900 -0.040 0.000 1.154 279 Y CA 1.328 59.422 58.100 -0.008 0.000 1.149 279 Y CB -0.597 37.897 38.460 0.055 0.000 0.976 279 Y HN 0.085 nan 8.280 nan 0.000 0.505 280 N N -0.143 118.489 118.700 -0.113 0.000 2.104 280 N HA -0.184 4.508 4.740 -0.080 0.000 0.190 280 N C 2.066 177.453 175.510 -0.203 0.000 1.024 280 N CA 1.593 54.526 53.050 -0.196 0.000 0.853 280 N CB -0.621 37.824 38.487 -0.070 0.000 1.008 280 N HN 0.337 nan 8.380 nan 0.000 0.424 281 S N 0.768 116.374 115.700 -0.157 0.000 2.368 281 S HA 0.039 4.461 4.470 -0.080 0.000 0.225 281 S C 2.052 176.533 174.600 -0.198 0.000 1.030 281 S CA 0.565 58.672 58.200 -0.155 0.000 0.999 281 S CB -0.128 62.999 63.200 -0.121 0.000 0.844 281 S HN 0.266 nan 8.310 nan 0.000 0.459 282 I N 1.249 121.670 120.570 -0.248 0.000 2.226 282 I HA -0.187 3.935 4.170 -0.080 0.000 0.245 282 I C 2.128 178.078 176.117 -0.279 0.000 1.100 282 I CA 0.943 62.061 61.300 -0.304 0.000 1.374 282 I CB -0.276 37.432 38.000 -0.487 0.000 1.057 282 I HN 0.292 nan 8.210 nan 0.000 0.413 283 M N 0.222 119.614 119.600 -0.347 0.000 2.460 283 M HA -0.135 4.297 4.480 -0.080 0.000 0.263 283 M C 1.899 178.103 176.300 -0.160 0.000 1.071 283 M CA 1.465 56.594 55.300 -0.285 0.000 1.096 283 M CB -0.913 31.428 32.600 -0.433 0.000 1.408 283 M HN 0.185 nan 8.290 nan 0.000 0.463 284 K N -0.921 119.394 120.400 -0.142 0.000 2.459 284 K HA 0.049 4.321 4.320 -0.080 0.000 0.193 284 K C 0.446 177.043 176.600 -0.005 0.000 1.030 284 K CA -0.010 56.239 56.287 -0.063 0.000 1.026 284 K CB 0.225 32.682 32.500 -0.071 0.000 0.809 284 K HN 0.276 nan 8.250 nan 0.000 0.504 285 C N 1.493 120.761 119.300 -0.052 0.000 2.382 285 C HA 0.144 4.556 4.460 -0.080 0.000 0.363 285 C C 0.445 175.425 174.990 -0.016 0.000 1.213 285 C CA -1.378 57.634 59.018 -0.010 0.000 2.363 285 C CB 0.799 28.494 27.740 -0.074 0.000 2.397 285 C HN 0.420 nan 8.230 nan 0.000 0.573 286 D N 0.934 121.324 120.400 -0.016 0.000 2.586 286 D HA -0.070 4.522 4.640 -0.080 0.000 0.234 286 D C 1.034 177.309 176.300 -0.042 0.000 1.132 286 D CA 0.407 54.380 54.000 -0.044 0.000 0.860 286 D CB 0.773 41.523 40.800 -0.083 0.000 1.159 286 D HN 0.349 nan 8.370 nan 0.000 0.490 287 V N 3.575 123.476 119.914 -0.023 0.000 2.370 287 V HA -0.304 3.768 4.120 -0.080 0.000 0.252 287 V C 1.671 177.769 176.094 0.006 0.000 1.068 287 V CA 2.654 64.954 62.300 -0.001 0.000 1.061 287 V CB -0.458 31.369 31.823 0.008 0.000 0.656 287 V HN 0.720 nan 8.190 nan 0.000 0.455 288 D N -0.876 119.516 120.400 -0.012 0.000 2.348 288 D HA -0.059 4.533 4.640 -0.080 0.000 0.216 288 D C 1.568 177.869 176.300 0.002 0.000 0.970 288 D CA 1.263 55.262 54.000 -0.002 0.000 0.889 288 D CB -0.078 40.715 40.800 -0.012 0.000 0.912 288 D HN 0.753 nan 8.370 nan 0.000 0.524 289 I N -4.136 116.417 120.570 -0.029 0.000 4.139 289 I HA 0.283 4.405 4.170 -0.080 0.000 0.335 289 I C 1.690 177.825 176.117 0.029 0.000 1.327 289 I CA -0.451 60.843 61.300 -0.011 0.000 1.112 289 I CB 0.227 38.130 38.000 -0.162 0.000 1.058 289 I HN -0.263 nan 8.210 nan 0.000 0.396 290 R N 2.236 122.748 120.500 0.020 0.000 2.091 290 R HA -0.111 4.181 4.340 -0.080 0.000 0.238 290 R C 1.954 178.329 176.300 0.124 0.000 1.136 290 R CA 1.888 57.997 56.100 0.015 0.000 0.959 290 R CB -0.384 29.947 30.300 0.052 0.000 0.856 290 R HN 0.443 nan 8.270 nan 0.000 0.437 291 K N 0.352 120.866 120.400 0.190 0.000 2.147 291 K HA -0.137 4.135 4.320 -0.080 0.000 0.205 291 K C 1.494 178.200 176.600 0.178 0.000 1.049 291 K CA 1.333 57.756 56.287 0.227 0.000 0.936 291 K CB -0.064 32.527 32.500 0.151 0.000 0.722 291 K HN 0.201 nan 8.250 nan 0.000 0.446 292 D N 1.044 121.526 120.400 0.137 0.000 2.178 292 D HA -0.115 4.477 4.640 -0.080 0.000 0.201 292 D C 1.934 178.297 176.300 0.105 0.000 0.980 292 D CA 0.968 55.044 54.000 0.126 0.000 0.842 292 D CB -0.030 40.865 40.800 0.159 0.000 0.948 292 D HN 0.184 nan 8.370 nan 0.000 0.472 293 L N -0.623 120.641 121.223 0.068 0.000 2.102 293 L HA -0.111 4.181 4.340 -0.080 0.000 0.202 293 L C 2.373 179.251 176.870 0.013 0.000 1.076 293 L CA 0.606 55.444 54.840 -0.002 0.000 0.761 293 L CB -0.526 41.470 42.059 -0.106 0.000 0.921 293 L HN -0.037 nan 8.230 nan 0.000 0.444 294 Y N 0.672 121.008 120.300 0.060 0.000 2.193 294 Y HA -0.250 4.252 4.550 -0.079 0.000 0.285 294 Y C 2.531 178.465 175.900 0.057 0.000 1.166 294 Y CA 1.255 59.393 58.100 0.064 0.000 1.181 294 Y CB -0.558 37.942 38.460 0.067 0.000 0.976 294 Y HN 0.145 nan 8.280 nan 0.000 0.520 295 A N -1.098 121.849 122.820 0.212 0.000 2.251 295 A HA 0.082 4.354 4.320 -0.080 0.000 0.209 295 A C 0.794 178.436 177.584 0.098 0.000 1.187 295 A CA 0.306 52.424 52.037 0.135 0.000 0.823 295 A CB -0.169 18.896 19.000 0.109 0.000 0.846 295 A HN 0.367 nan 8.150 nan 0.000 0.486 296 N N 0.616 119.370 118.700 0.090 0.000 2.646 296 N HA 0.084 4.776 4.740 -0.080 0.000 0.303 296 N C -1.140 174.401 175.510 0.052 0.000 1.921 296 N CA 0.031 53.119 53.050 0.063 0.000 0.872 296 N CB 1.017 39.536 38.487 0.053 0.000 1.327 296 N HN 0.045 nan 8.380 nan 0.000 0.492 297 T N 0.957 115.548 114.554 0.063 0.000 2.723 297 T HA 0.280 4.582 4.350 -0.080 0.000 0.297 297 T C 0.508 175.236 174.700 0.047 0.000 0.925 297 T CA -0.098 62.033 62.100 0.051 0.000 1.030 297 T CB 1.462 70.374 68.868 0.074 0.000 0.905 297 T HN -0.141 nan 8.240 nan 0.000 0.502 298 V N 5.620 125.553 119.914 0.031 0.000 2.483 298 V HA 0.454 4.526 4.120 -0.080 0.000 0.295 298 V C 0.062 176.171 176.094 0.024 0.000 1.035 298 V CA -0.955 61.362 62.300 0.028 0.000 0.896 298 V CB 1.551 33.385 31.823 0.018 0.000 0.986 298 V HN 0.728 nan 8.190 nan 0.000 0.447 299 L N 4.561 125.801 121.223 0.030 0.000 2.307 299 L HA 0.774 5.066 4.340 -0.080 0.000 0.282 299 L C 0.196 177.074 176.870 0.014 0.000 1.051 299 L CA -0.025 54.831 54.840 0.026 0.000 0.804 299 L CB 1.749 43.833 42.059 0.041 0.000 1.197 299 L HN 0.841 nan 8.230 nan 0.000 0.431 300 S N 0.961 116.664 115.700 0.004 0.000 2.556 300 S HA 0.957 5.379 4.470 -0.080 0.000 0.271 300 S C -0.410 174.179 174.600 -0.019 0.000 1.135 300 S CA -0.219 57.977 58.200 -0.007 0.000 0.858 300 S CB 2.219 65.416 63.200 -0.005 0.000 1.114 300 S HN 1.259 nan 8.310 nan 0.000 0.468 301 G N 0.103 108.878 108.800 -0.041 0.000 2.617 301 G HA2 0.371 4.283 3.960 -0.080 0.000 0.686 301 G HA3 0.371 4.283 3.960 -0.080 0.000 0.686 301 G C 0.669 175.509 174.900 -0.101 0.000 1.214 301 G CA -0.102 44.960 45.100 -0.063 0.000 0.796 301 G HN 1.738 nan 8.290 nan 0.000 0.654 302 G N -0.565 108.153 108.800 -0.137 0.000 2.469 302 G HA2 -0.055 3.857 3.960 -0.080 0.000 0.220 302 G HA3 -0.055 3.857 3.960 -0.080 0.000 0.220 302 G C 1.746 176.549 174.900 -0.162 0.000 1.136 302 G CA 2.339 47.335 45.100 -0.174 0.000 0.759 302 G HN 1.395 nan 8.290 nan 0.000 0.562 303 T N 0.683 115.182 114.554 -0.092 0.000 3.113 303 T HA -0.007 4.294 4.350 -0.080 0.000 0.263 303 T C 2.354 177.076 174.700 0.036 0.000 1.143 303 T CA 1.531 63.613 62.100 -0.030 0.000 1.090 303 T CB -0.228 68.665 68.868 0.043 0.000 0.922 303 T HN 0.565 nan 8.240 nan 0.000 0.521 304 T N -0.969 113.579 114.554 -0.010 0.000 3.144 304 T HA 0.213 4.514 4.350 -0.080 0.000 0.249 304 T C 1.609 176.317 174.700 0.012 0.000 1.089 304 T CA -0.183 61.945 62.100 0.046 0.000 0.989 304 T CB -0.232 68.654 68.868 0.030 0.000 0.992 304 T HN 0.047 nan 8.240 nan 0.000 0.540 305 M N 0.699 120.225 119.600 -0.123 0.000 2.562 305 M HA 0.256 4.688 4.480 -0.080 0.000 0.257 305 M C -0.225 176.012 176.300 -0.106 0.000 1.099 305 M CA -0.387 54.826 55.300 -0.146 0.000 1.099 305 M CB -1.102 31.366 32.600 -0.220 0.000 1.427 305 M HN 0.349 nan 8.290 nan 0.000 0.489 306 Y N 1.670 122.005 120.300 0.058 0.000 2.810 306 Y HA -0.000 4.501 4.550 -0.080 0.000 0.332 306 Y C -1.637 174.329 175.900 0.109 0.000 1.243 306 Y CA -1.601 56.556 58.100 0.096 0.000 1.537 306 Y CB -0.747 37.785 38.460 0.119 0.000 1.265 306 Y HN 0.110 nan 8.280 nan 0.000 0.572 307 P HA 0.069 nan 4.420 nan 0.000 0.268 307 P C 0.789 178.230 177.300 0.234 0.000 1.205 307 P CA 1.287 64.504 63.100 0.195 0.000 0.771 307 P CB 0.737 32.526 31.700 0.149 0.000 0.858 308 G N 2.500 111.395 108.800 0.158 0.000 2.217 308 G HA2 -0.331 3.580 3.960 -0.080 0.000 0.246 308 G HA3 -0.331 3.580 3.960 -0.080 0.000 0.246 308 G C 0.933 175.911 174.900 0.130 0.000 0.990 308 G CA 0.212 45.395 45.100 0.138 0.000 0.627 308 G HN 0.554 nan 8.290 nan 0.000 0.522 309 I N 0.976 121.653 120.570 0.179 0.000 2.315 309 I HA 0.067 4.189 4.170 -0.080 0.000 0.248 309 I C 2.904 179.123 176.117 0.170 0.000 1.117 309 I CA 2.116 63.543 61.300 0.212 0.000 1.404 309 I CB -0.203 37.958 38.000 0.269 0.000 1.071 309 I HN 0.366 nan 8.210 nan 0.000 0.419 310 A N 0.198 123.092 122.820 0.124 0.000 1.898 310 A HA -0.230 4.042 4.320 -0.080 0.000 0.216 310 A C 1.915 179.544 177.584 0.075 0.000 1.181 310 A CA 1.977 54.073 52.037 0.098 0.000 0.620 310 A CB -0.639 18.407 19.000 0.077 0.000 0.819 310 A HN 0.417 nan 8.150 nan 0.000 0.442 311 D N -0.721 119.712 120.400 0.054 0.000 2.117 311 D HA -0.139 4.453 4.640 -0.080 0.000 0.197 311 D C 2.102 178.402 176.300 -0.000 0.000 0.987 311 D CA 1.481 55.495 54.000 0.024 0.000 0.829 311 D CB -0.257 40.551 40.800 0.012 0.000 0.961 311 D HN 0.389 nan 8.370 nan 0.000 0.460 312 R N 0.181 120.668 120.500 -0.021 0.000 2.081 312 R HA -0.039 4.253 4.340 -0.080 0.000 0.235 312 R C 2.108 178.382 176.300 -0.044 0.000 1.131 312 R CA 1.009 57.035 56.100 -0.125 0.000 0.960 312 R CB -0.364 29.747 30.300 -0.314 0.000 0.856 312 R HN 0.032 nan 8.270 nan 0.000 0.436 313 M N 0.328 119.992 119.600 0.107 0.000 2.080 313 M HA -0.169 4.263 4.480 -0.080 0.000 0.260 313 M C 2.222 178.593 176.300 0.120 0.000 1.068 313 M CA 1.887 57.300 55.300 0.188 0.000 1.109 313 M CB -1.000 31.722 32.600 0.203 0.000 1.342 313 M HN 0.259 nan 8.290 nan 0.000 0.405 314 Q N 0.732 120.580 119.800 0.081 0.000 2.077 314 Q HA -0.202 4.090 4.340 -0.080 0.000 0.206 314 Q C 2.020 178.041 176.000 0.034 0.000 0.989 314 Q CA 2.174 58.014 55.803 0.060 0.000 0.853 314 Q CB -0.278 28.486 28.738 0.044 0.000 0.907 314 Q HN 0.410 nan 8.270 nan 0.000 0.418 315 K N -0.538 119.864 120.400 0.004 0.000 2.026 315 K HA -0.190 4.082 4.320 -0.080 0.000 0.208 315 K C 1.868 178.456 176.600 -0.020 0.000 1.048 315 K CA 1.594 57.867 56.287 -0.023 0.000 0.929 315 K CB -0.005 32.460 32.500 -0.059 0.000 0.713 315 K HN 0.273 nan 8.250 nan 0.000 0.439 316 E N 0.589 120.782 120.200 -0.012 0.000 2.072 316 E HA -0.132 4.170 4.350 -0.080 0.000 0.190 316 E C 2.157 178.807 176.600 0.083 0.000 0.982 316 E CA 0.889 57.301 56.400 0.020 0.000 0.803 316 E CB -0.124 29.576 29.700 -0.000 0.000 0.755 316 E HN 0.415 nan 8.360 nan 0.000 0.453 317 I N 1.233 121.871 120.570 0.114 0.000 2.252 317 I HA -0.228 3.894 4.170 -0.080 0.000 0.245 317 I C 2.345 178.490 176.117 0.046 0.000 1.102 317 I CA 1.190 62.568 61.300 0.130 0.000 1.385 317 I CB -0.517 37.609 38.000 0.210 0.000 1.064 317 I HN 0.045 nan 8.210 nan 0.000 0.414 318 T N 0.977 115.542 114.554 0.020 0.000 2.699 318 T HA -0.242 4.060 4.350 -0.080 0.000 0.268 318 T C 1.983 176.652 174.700 -0.051 0.000 1.036 318 T CA 1.677 63.760 62.100 -0.027 0.000 1.147 318 T CB -0.349 68.507 68.868 -0.020 0.000 0.862 318 T HN 0.515 nan 8.240 nan 0.000 0.446 319 A N 0.425 123.219 122.820 -0.043 0.000 2.067 319 A HA 0.144 4.416 4.320 -0.080 0.000 0.219 319 A C 2.203 179.726 177.584 -0.102 0.000 1.158 319 A CA 0.924 52.927 52.037 -0.057 0.000 0.661 319 A CB -0.529 18.447 19.000 -0.040 0.000 0.801 319 A HN 0.497 nan 8.150 nan 0.000 0.452 320 L N -1.183 119.944 121.223 -0.160 0.000 2.249 320 L HA 0.187 4.479 4.340 -0.080 0.000 0.207 320 L C 1.632 178.292 176.870 -0.350 0.000 1.090 320 L CA 0.259 54.873 54.840 -0.377 0.000 0.802 320 L CB -0.346 41.315 42.059 -0.663 0.000 0.947 320 L HN 0.366 nan 8.230 nan 0.000 0.453 321 A N 0.151 122.872 122.820 -0.165 0.000 2.287 321 A HA 0.461 4.733 4.320 -0.080 0.000 0.273 321 A C -2.194 175.336 177.584 -0.091 0.000 1.091 321 A CA -1.082 50.903 52.037 -0.087 0.000 0.817 321 A CB -0.523 18.294 19.000 -0.305 0.000 1.069 321 A HN -0.049 nan 8.150 nan 0.000 0.492 322 P HA 0.077 nan 4.420 nan 0.000 0.268 322 P C 0.945 178.196 177.300 -0.081 0.000 1.205 322 P CA 0.483 63.552 63.100 -0.053 0.000 0.771 322 P CB 0.766 32.449 31.700 -0.029 0.000 0.858 323 S N 0.998 116.667 115.700 -0.051 0.000 2.420 323 S HA -0.185 4.237 4.470 -0.080 0.000 0.237 323 S C 1.404 175.975 174.600 -0.048 0.000 1.023 323 S CA 1.826 59.998 58.200 -0.048 0.000 0.991 323 S CB -1.509 61.673 63.200 -0.030 0.000 0.792 323 S HN 0.600 nan 8.310 nan 0.000 0.488 324 T N -1.871 112.655 114.554 -0.046 0.000 3.129 324 T HA 0.366 4.668 4.350 -0.080 0.000 0.251 324 T C 0.371 175.039 174.700 -0.054 0.000 1.117 324 T CA -0.284 61.794 62.100 -0.038 0.000 1.034 324 T CB -0.404 68.452 68.868 -0.021 0.000 0.968 324 T HN 0.322 nan 8.240 nan 0.000 0.526 325 M N 2.671 122.212 119.600 -0.099 0.000 2.233 325 M HA 0.294 4.726 4.480 -0.080 0.000 0.350 325 M C 0.039 176.272 176.300 -0.112 0.000 1.176 325 M CA -0.576 54.634 55.300 -0.151 0.000 1.150 325 M CB 0.709 33.098 32.600 -0.352 0.000 1.530 325 M HN -0.021 nan 8.290 nan 0.000 0.459 326 K N 5.753 126.115 120.400 -0.063 0.000 2.267 326 K HA 0.309 4.581 4.320 -0.080 0.000 0.282 326 K C -1.471 175.140 176.600 0.017 0.000 1.078 326 K CA -0.390 55.889 56.287 -0.012 0.000 0.903 326 K CB 0.292 32.804 32.500 0.020 0.000 1.111 326 K HN 0.615 nan 8.250 nan 0.000 0.475 327 I N 4.044 124.625 120.570 0.018 0.000 2.354 327 I HA 0.295 4.417 4.170 -0.080 0.000 0.292 327 I C -0.332 175.831 176.117 0.077 0.000 0.989 327 I CA -0.810 60.533 61.300 0.071 0.000 1.188 327 I CB 1.144 39.175 38.000 0.052 0.000 1.342 327 I HN 0.514 nan 8.210 nan 0.000 0.457 328 K N 6.774 127.235 120.400 0.102 0.000 2.578 328 K HA 0.526 4.798 4.320 -0.080 0.000 0.250 328 K C -1.382 175.269 176.600 0.085 0.000 0.955 328 K CA -0.354 55.980 56.287 0.080 0.000 0.825 328 K CB 1.055 33.596 32.500 0.068 0.000 1.151 328 K HN 0.344 nan 8.250 nan 0.000 0.432 329 I N 5.894 126.510 120.570 0.076 0.000 2.331 329 I HA 0.341 4.463 4.170 -0.080 0.000 0.292 329 I C -0.209 175.944 176.117 0.060 0.000 0.998 329 I CA -0.850 60.495 61.300 0.075 0.000 1.267 329 I CB 0.841 38.890 38.000 0.082 0.000 1.386 329 I HN 0.573 nan 8.210 nan 0.000 0.476 330 I N 5.507 126.110 120.570 0.055 0.000 2.339 330 I HA 0.484 4.606 4.170 -0.080 0.000 0.290 330 I C 0.359 176.503 176.117 0.044 0.000 0.994 330 I CA -0.058 61.270 61.300 0.046 0.000 1.191 330 I CB 1.746 39.770 38.000 0.041 0.000 1.343 330 I HN 0.672 nan 8.210 nan 0.000 0.458 331 A N 7.770 130.615 122.820 0.043 0.000 2.709 331 A HA 0.744 5.016 4.320 -0.080 0.000 0.332 331 A C -2.535 175.070 177.584 0.034 0.000 1.241 331 A CA -1.348 50.713 52.037 0.041 0.000 0.782 331 A CB -0.346 18.684 19.000 0.049 0.000 1.109 331 A HN 0.429 nan 8.150 nan 0.000 0.472 332 P HA 0.208 nan 4.420 nan 0.000 0.268 332 P C -1.995 175.322 177.300 0.029 0.000 1.205 332 P CA -0.964 62.155 63.100 0.032 0.000 0.771 332 P CB 0.568 32.288 31.700 0.035 0.000 0.858 333 P HA -0.152 nan 4.420 nan 0.000 0.218 333 P C 0.877 178.197 177.300 0.032 0.000 1.149 333 P CA 1.350 64.467 63.100 0.029 0.000 0.817 333 P CB -0.041 31.678 31.700 0.032 0.000 0.785 334 E N 0.760 120.989 120.200 0.049 0.000 2.394 334 E HA -0.040 4.262 4.350 -0.080 0.000 0.191 334 E C 1.286 177.920 176.600 0.056 0.000 1.044 334 E CA -0.076 56.369 56.400 0.075 0.000 0.939 334 E CB -0.788 28.979 29.700 0.112 0.000 1.089 334 E HN 0.344 nan 8.360 nan 0.000 0.456 335 R N 1.054 121.562 120.500 0.013 0.000 2.293 335 R HA -0.050 4.242 4.340 -0.080 0.000 0.219 335 R C 1.870 178.126 176.300 -0.072 0.000 1.091 335 R CA 1.020 57.116 56.100 -0.008 0.000 1.004 335 R CB -0.449 29.847 30.300 -0.007 0.000 0.865 335 R HN 0.035 nan 8.270 nan 0.000 0.469 336 K N 0.306 120.606 120.400 -0.166 0.000 2.283 336 K HA -0.131 4.141 4.320 -0.080 0.000 0.202 336 K C 0.067 176.337 176.600 -0.549 0.000 1.048 336 K CA 1.086 57.130 56.287 -0.405 0.000 0.948 336 K CB 0.163 32.316 32.500 -0.578 0.000 0.742 336 K HN 0.328 nan 8.250 nan 0.000 0.458 337 Y N -0.735 119.581 120.300 0.026 0.000 2.707 337 Y HA 0.130 4.631 4.550 -0.081 0.000 0.249 337 Y C 1.509 177.483 175.900 0.123 0.000 1.166 337 Y CA -0.283 57.856 58.100 0.066 0.000 1.184 337 Y CB 0.537 39.017 38.460 0.035 0.000 1.240 337 Y HN 0.072 nan 8.280 nan 0.000 0.547 338 S N -1.799 114.002 115.700 0.169 0.000 2.447 338 S HA -0.106 4.316 4.470 -0.080 0.000 0.233 338 S C 1.740 176.408 174.600 0.112 0.000 1.006 338 S CA 1.063 59.343 58.200 0.133 0.000 0.957 338 S CB -0.746 62.496 63.200 0.070 0.000 0.773 338 S HN 0.177 nan 8.310 nan 0.000 0.507 339 V N 0.415 120.397 119.914 0.114 0.000 2.270 339 V HA -0.129 3.943 4.120 -0.080 0.000 0.245 339 V C 2.166 178.325 176.094 0.108 0.000 1.043 339 V CA 1.953 64.299 62.300 0.078 0.000 1.014 339 V CB -1.124 30.741 31.823 0.070 0.000 0.645 339 V HN 0.736 nan 8.190 nan 0.000 0.447 340 W N 0.545 121.873 121.300 0.045 0.000 2.338 340 W HA -0.212 4.399 4.660 -0.081 0.000 0.304 340 W C 2.222 178.755 176.519 0.023 0.000 1.212 340 W CA 1.993 59.360 57.345 0.036 0.000 1.264 340 W CB -0.202 29.290 29.460 0.053 0.000 1.142 340 W HN 0.191 nan 8.180 nan 0.000 0.512 341 I N 0.327 121.102 120.570 0.342 0.000 2.286 341 I HA -0.202 3.920 4.170 -0.080 0.000 0.248 341 I C 2.687 178.782 176.117 -0.038 0.000 1.115 341 I CA 1.539 62.955 61.300 0.193 0.000 1.392 341 I CB -1.244 36.906 38.000 0.251 0.000 1.065 341 I HN 0.156 nan 8.210 nan 0.000 0.418 342 G N 0.471 109.256 108.800 -0.026 0.000 2.442 342 G HA2 -0.194 3.718 3.960 -0.080 0.000 0.219 342 G HA3 -0.194 3.718 3.960 -0.080 0.000 0.219 342 G C 1.735 176.545 174.900 -0.151 0.000 1.141 342 G CA 0.857 45.928 45.100 -0.048 0.000 0.763 342 G HN 0.499 nan 8.290 nan 0.000 0.554 343 G N 0.357 109.000 108.800 -0.262 0.000 2.404 343 G HA2 -0.190 3.722 3.960 -0.080 0.000 0.215 343 G HA3 -0.190 3.722 3.960 -0.080 0.000 0.215 343 G C 2.092 176.716 174.900 -0.459 0.000 1.174 343 G CA 1.577 46.456 45.100 -0.369 0.000 0.780 343 G HN 0.508 nan 8.290 nan 0.000 0.537 344 S N 0.261 115.594 115.700 -0.611 0.000 2.370 344 S HA -0.106 4.316 4.470 -0.080 0.000 0.226 344 S C 2.423 176.858 174.600 -0.275 0.000 1.033 344 S CA 1.288 59.172 58.200 -0.526 0.000 1.011 344 S CB -0.311 62.490 63.200 -0.666 0.000 0.852 344 S HN 0.370 nan 8.310 nan 0.000 0.457 345 I N 0.719 121.156 120.570 -0.221 0.000 2.127 345 I HA -0.172 3.950 4.170 -0.080 0.000 0.241 345 I C 2.409 178.379 176.117 -0.245 0.000 1.075 345 I CA 1.193 62.392 61.300 -0.167 0.000 1.334 345 I CB -0.409 37.521 38.000 -0.116 0.000 1.040 345 I HN 0.337 nan 8.210 nan 0.000 0.405 346 L N 1.219 122.235 121.223 -0.345 0.000 1.994 346 L HA -0.142 4.150 4.340 -0.080 0.000 0.208 346 L C 2.444 178.835 176.870 -0.798 0.000 1.071 346 L CA 2.205 56.698 54.840 -0.578 0.000 0.745 346 L CB -0.706 40.966 42.059 -0.646 0.000 0.892 346 L HN 0.192 nan 8.230 nan 0.000 0.431 347 A N -2.163 120.262 122.820 -0.658 0.000 2.216 347 A HA -0.063 4.209 4.320 -0.080 0.000 0.214 347 A C 2.261 179.824 177.584 -0.034 0.000 1.160 347 A CA 1.478 53.275 52.037 -0.400 0.000 0.725 347 A CB -0.524 18.405 19.000 -0.118 0.000 0.784 347 A HN 0.516 nan 8.150 nan 0.000 0.472 348 S N -0.701 114.937 115.700 -0.102 0.000 2.486 348 S HA 0.248 4.670 4.470 -0.080 0.000 0.220 348 S C 0.560 175.166 174.600 0.011 0.000 1.011 348 S CA -0.305 57.892 58.200 -0.005 0.000 0.921 348 S CB -0.154 63.028 63.200 -0.031 0.000 0.785 348 S HN 0.496 nan 8.310 nan 0.000 0.517 349 L N 3.006 124.206 121.223 -0.039 0.000 2.477 349 L HA 0.096 4.388 4.340 -0.080 0.000 0.272 349 L C 1.619 178.533 176.870 0.074 0.000 1.157 349 L CA -0.422 54.413 54.840 -0.008 0.000 0.889 349 L CB 0.701 42.722 42.059 -0.064 0.000 1.158 349 L HN 0.291 nan 8.230 nan 0.000 0.473 350 S N 0.141 115.876 115.700 0.058 0.000 2.419 350 S HA -0.197 4.225 4.470 -0.080 0.000 0.233 350 S C 1.640 176.280 174.600 0.066 0.000 1.016 350 S CA 1.418 59.662 58.200 0.074 0.000 0.974 350 S CB -0.284 62.945 63.200 0.048 0.000 0.786 350 S HN 0.767 nan 8.310 nan 0.000 0.492 351 T N 0.050 114.631 114.554 0.044 0.000 3.215 351 T HA 0.199 4.500 4.350 -0.080 0.000 0.254 351 T C 0.597 175.319 174.700 0.038 0.000 1.149 351 T CA 0.087 62.202 62.100 0.026 0.000 1.042 351 T CB -0.790 68.080 68.868 0.003 0.000 0.966 351 T HN 0.542 nan 8.240 nan 0.000 0.534 352 F N 0.452 120.334 119.950 -0.114 0.000 2.731 352 F HA 0.293 4.769 4.527 -0.083 0.000 0.298 352 F C 1.988 177.668 175.800 -0.200 0.000 1.106 352 F CA -0.217 57.649 58.000 -0.223 0.000 1.329 352 F CB 0.268 39.065 39.000 -0.337 0.000 1.100 352 F HN 0.025 nan 8.300 nan 0.000 0.592 353 Q N 0.720 120.500 119.800 -0.033 0.000 2.291 353 Q HA -0.154 4.138 4.340 -0.080 0.000 0.206 353 Q C 1.641 177.695 176.000 0.091 0.000 0.976 353 Q CA 0.945 56.832 55.803 0.139 0.000 0.875 353 Q CB -0.539 28.329 28.738 0.218 0.000 0.927 353 Q HN 0.588 nan 8.270 nan 0.000 0.450 354 Q N -1.263 118.493 119.800 -0.073 0.000 2.246 354 Q HA 0.096 4.388 4.340 -0.080 0.000 0.202 354 Q C 1.100 177.021 176.000 -0.132 0.000 0.883 354 Q CA 0.146 55.924 55.803 -0.042 0.000 0.952 354 Q CB 0.230 28.957 28.738 -0.018 0.000 1.078 354 Q HN 0.251 nan 8.270 nan 0.000 0.493 355 M N -1.011 118.331 119.600 -0.431 0.000 2.516 355 M HA 0.163 4.595 4.480 -0.080 0.000 0.259 355 M C -0.114 176.010 176.300 -0.294 0.000 1.146 355 M CA 0.042 55.041 55.300 -0.502 0.000 1.122 355 M CB -0.419 31.539 32.600 -1.070 0.000 1.341 355 M HN 0.135 nan 8.290 nan 0.000 0.478 356 W N 1.820 122.945 121.300 -0.292 0.000 2.187 356 W HA 0.098 4.705 4.660 -0.088 0.000 0.348 356 W C 0.291 176.889 176.519 0.132 0.000 1.282 356 W CA -0.324 57.026 57.345 0.009 0.000 1.271 356 W CB 0.042 29.505 29.460 0.005 0.000 1.170 356 W HN -0.014 nan 8.180 nan 0.000 0.583 357 I N 3.467 124.341 120.570 0.507 0.000 2.337 357 I HA 0.064 4.186 4.170 -0.080 0.000 0.291 357 I C 0.696 177.065 176.117 0.420 0.000 1.046 357 I CA -0.394 61.141 61.300 0.390 0.000 1.324 357 I CB 0.184 38.428 38.000 0.408 0.000 1.409 357 I HN 0.347 nan 8.210 nan 0.000 0.494 358 S N 5.126 120.971 115.700 0.241 0.000 2.617 358 S HA 0.229 4.651 4.470 -0.080 0.000 0.269 358 S C 0.953 175.556 174.600 0.005 0.000 1.292 358 S CA -0.724 57.574 58.200 0.163 0.000 1.010 358 S CB 1.730 64.979 63.200 0.082 0.000 0.944 358 S HN 0.724 nan 8.310 nan 0.000 0.536 359 K N 0.383 120.781 120.400 -0.003 0.000 2.147 359 K HA -0.138 4.134 4.320 -0.080 0.000 0.205 359 K C 2.265 178.767 176.600 -0.164 0.000 1.049 359 K CA 1.206 57.346 56.287 -0.245 0.000 0.936 359 K CB -0.211 32.302 32.500 0.021 0.000 0.722 359 K HN 0.754 nan 8.250 nan 0.000 0.446 360 Q N 0.591 120.350 119.800 -0.070 0.000 2.084 360 Q HA -0.207 4.085 4.340 -0.080 0.000 0.202 360 Q C 1.670 177.626 176.000 -0.073 0.000 0.978 360 Q CA 1.734 57.504 55.803 -0.055 0.000 0.844 360 Q CB 0.080 28.802 28.738 -0.028 0.000 0.898 360 Q HN 0.437 nan 8.270 nan 0.000 0.426 361 E N -0.612 119.550 120.200 -0.063 0.000 2.085 361 E HA -0.230 4.072 4.350 -0.080 0.000 0.194 361 E C 1.790 178.328 176.600 -0.103 0.000 0.994 361 E CA 1.295 57.662 56.400 -0.056 0.000 0.801 361 E CB -0.263 29.435 29.700 -0.004 0.000 0.743 361 E HN 0.373 nan 8.360 nan 0.000 0.453 362 Y N 2.335 122.431 120.300 -0.341 0.000 2.097 362 Y HA -0.263 4.208 4.550 -0.132 0.000 0.282 362 Y C 1.881 177.624 175.900 -0.262 0.000 1.152 362 Y CA 1.890 59.737 58.100 -0.422 0.000 1.136 362 Y CB -0.194 37.660 38.460 -1.009 0.000 0.975 362 Y HN -0.036 nan 8.280 nan 0.000 0.498 363 D N 0.166 120.440 120.400 -0.210 0.000 2.172 363 D HA -0.203 4.389 4.640 -0.080 0.000 0.196 363 D C 1.914 178.089 176.300 -0.207 0.000 0.999 363 D CA 1.950 55.838 54.000 -0.187 0.000 0.856 363 D CB -0.145 40.607 40.800 -0.079 0.000 0.934 363 D HN 0.634 nan 8.370 nan 0.000 0.453 364 E N -0.367 119.729 120.200 -0.174 0.000 2.122 364 E HA 0.033 4.335 4.350 -0.080 0.000 0.190 364 E C 1.881 178.388 176.600 -0.156 0.000 0.977 364 E CA 0.571 56.890 56.400 -0.135 0.000 0.820 364 E CB 0.254 29.901 29.700 -0.089 0.000 0.770 364 E HN 0.032 nan 8.360 nan 0.000 0.462 365 S N -0.702 114.882 115.700 -0.192 0.000 2.506 365 S HA 0.270 4.692 4.470 -0.080 0.000 0.219 365 S C 0.661 175.125 174.600 -0.226 0.000 1.031 365 S CA 0.303 58.406 58.200 -0.161 0.000 0.911 365 S CB 1.082 64.223 63.200 -0.098 0.000 0.812 365 S HN 0.451 nan 8.310 nan 0.000 0.497 366 G N 1.895 110.428 108.800 -0.445 0.000 2.760 366 G HA2 -0.166 3.746 3.960 -0.080 0.000 0.246 366 G HA3 -0.166 3.746 3.960 -0.080 0.000 0.246 366 G C -2.563 172.176 174.900 -0.268 0.000 1.359 366 G CA -0.420 44.349 45.100 -0.551 0.000 0.861 366 G HN 0.142 nan 8.290 nan 0.000 0.541 367 P HA -0.022 nan 4.420 nan 0.000 0.220 367 P C 2.011 179.336 177.300 0.040 0.000 1.148 367 P CA 2.225 65.437 63.100 0.188 0.000 0.803 367 P CB -0.106 31.694 31.700 0.167 0.000 0.782 368 S N -1.355 114.347 115.700 0.003 0.000 2.607 368 S HA -0.026 4.396 4.470 -0.080 0.000 0.224 368 S C 1.776 176.351 174.600 -0.042 0.000 0.969 368 S CA -0.001 58.194 58.200 -0.009 0.000 0.927 368 S CB -1.464 61.815 63.200 0.131 0.000 0.772 368 S HN 0.099 nan 8.310 nan 0.000 0.533 369 I N 0.944 121.499 120.570 -0.026 0.000 2.567 369 I HA -0.100 4.022 4.170 -0.080 0.000 0.257 369 I C 2.211 178.314 176.117 -0.024 0.000 1.184 369 I CA 0.728 62.028 61.300 -0.001 0.000 1.451 369 I CB -0.128 37.887 38.000 0.025 0.000 1.089 369 I HN 0.322 nan 8.210 nan 0.000 0.441 370 V N 1.270 121.110 119.914 -0.124 0.000 2.594 370 V HA -0.300 3.772 4.120 -0.080 0.000 0.253 370 V C 2.305 178.312 176.094 -0.144 0.000 1.069 370 V CA 2.013 64.218 62.300 -0.158 0.000 1.082 370 V CB -0.816 30.890 31.823 -0.195 0.000 0.680 370 V HN 0.515 nan 8.190 nan 0.000 0.469 371 H N 1.044 120.158 119.070 0.074 0.000 2.462 371 H HA -0.059 4.446 4.556 -0.086 0.000 0.292 371 H C 2.361 177.750 175.328 0.101 0.000 1.049 371 H CA 1.773 57.869 56.048 0.080 0.000 1.334 371 H CB -0.123 29.676 29.762 0.062 0.000 1.404 371 H HN 0.613 nan 8.280 nan 0.000 0.544 372 R N 0.353 120.950 120.500 0.161 0.000 2.265 372 R HA 0.110 4.402 4.340 -0.080 0.000 0.194 372 R C 1.468 177.829 176.300 0.102 0.000 0.931 372 R CA 0.117 56.279 56.100 0.102 0.000 1.032 372 R CB 0.314 30.643 30.300 0.047 0.000 0.980 372 R HN -0.051 nan 8.270 nan 0.000 0.497 373 K N 0.664 121.147 120.400 0.138 0.000 2.168 373 K HA 0.147 4.419 4.320 -0.080 0.000 0.201 373 K C 0.148 176.944 176.600 0.326 0.000 1.049 373 K CA 0.558 56.961 56.287 0.192 0.000 0.974 373 K CB 0.482 33.058 32.500 0.126 0.000 0.792 373 K HN 0.109 nan 8.250 nan 0.000 0.463 374 C N 3.067 122.443 119.300 0.127 0.000 2.248 374 C HA 0.442 4.854 4.460 -0.080 0.000 0.320 374 C C 0.167 175.236 174.990 0.132 0.000 1.065 374 C CA -1.463 57.505 59.018 -0.083 0.000 1.558 374 C CB -1.997 25.442 27.740 -0.502 0.000 1.787 374 C HN 0.232 nan 8.230 nan 0.000 0.426 375 F N 0.000 120.012 119.950 0.104 0.000 2.286 375 F HA 0.000 4.476 4.527 -0.085 0.000 0.279 375 F CA 0.000 58.090 58.000 0.149 0.000 1.383 375 F CB 0.000 39.099 39.000 0.165 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574