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 3mmv_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 0.000 176.145 176.094 0.084 0.000 1.182 5 V CA 0.000 62.343 62.300 0.071 0.000 1.235 5 V CB 0.000 31.833 31.823 0.016 0.000 1.184 6 A N 4.936 127.845 122.820 0.149 0.000 2.392 6 A HA 1.088 5.410 4.320 0.003 0.000 0.283 6 A C 0.539 178.234 177.584 0.185 0.000 1.197 6 A CA -0.027 52.103 52.037 0.154 0.000 0.895 6 A CB 1.633 20.729 19.000 0.160 0.000 1.400 6 A HN 2.075 nan 8.150 nan 0.000 0.461 7 A N -0.947 121.970 122.820 0.161 0.000 2.445 7 A HA 0.759 5.081 4.320 0.003 0.000 0.270 7 A C -0.376 177.238 177.584 0.051 0.000 1.495 7 A CA -0.238 51.868 52.037 0.115 0.000 0.840 7 A CB 0.085 19.255 19.000 0.283 0.000 1.472 7 A HN 0.796 nan 8.150 nan 0.000 0.541 8 L N -0.596 120.634 121.223 0.013 0.000 2.431 8 L HA 0.484 4.826 4.340 0.003 0.000 0.266 8 L C -1.530 175.299 176.870 -0.067 0.000 0.978 8 L CA -0.692 54.084 54.840 -0.106 0.000 0.822 8 L CB 2.260 44.207 42.059 -0.187 0.000 1.310 8 L HN 0.363 nan 8.230 nan 0.000 0.409 9 V N 3.795 123.626 119.914 -0.138 0.000 2.325 9 V HA 0.333 4.455 4.120 0.003 0.000 0.280 9 V C -0.319 175.757 176.094 -0.031 0.000 1.016 9 V CA -0.551 61.584 62.300 -0.276 0.000 0.818 9 V CB 1.894 33.154 31.823 -0.938 0.000 1.019 9 V HN 0.425 nan 8.190 nan 0.000 0.434 10 V N 2.976 122.896 119.914 0.010 0.000 2.350 10 V HA 0.454 4.575 4.120 0.003 0.000 0.285 10 V C -0.492 175.691 176.094 0.149 0.000 1.014 10 V CA -0.542 61.829 62.300 0.118 0.000 0.831 10 V CB 1.707 33.547 31.823 0.028 0.000 1.000 10 V HN 0.837 nan 8.190 nan 0.000 0.433 11 D N 4.126 124.663 120.400 0.229 0.000 2.392 11 D HA 0.341 4.983 4.640 0.003 0.000 0.228 11 D C -0.319 176.057 176.300 0.127 0.000 1.074 11 D CA -0.322 53.788 54.000 0.183 0.000 0.838 11 D CB 0.854 41.793 40.800 0.231 0.000 1.067 11 D HN 0.603 nan 8.370 nan 0.000 0.511 12 N N 2.145 120.917 118.700 0.119 0.000 2.419 12 N HA 0.668 5.410 4.740 0.003 0.000 0.277 12 N C -0.017 175.498 175.510 0.008 0.000 1.006 12 N CA -0.723 52.355 53.050 0.046 0.000 0.923 12 N CB 2.117 40.647 38.487 0.071 0.000 1.140 12 N HN 0.384 nan 8.380 nan 0.000 0.488 13 G N -0.644 108.136 108.800 -0.035 0.000 2.730 13 G HA2 0.293 4.255 3.960 0.003 0.000 0.289 13 G HA3 0.293 4.255 3.960 0.003 0.000 0.289 13 G C 0.230 175.098 174.900 -0.053 0.000 1.341 13 G CA -0.659 44.422 45.100 -0.031 0.000 0.932 13 G HN 0.421 nan 8.290 nan 0.000 0.481 14 S N -0.859 114.808 115.700 -0.055 0.000 2.442 14 S HA -0.040 4.432 4.470 0.003 0.000 0.236 14 S C 1.945 176.520 174.600 -0.041 0.000 1.007 14 S CA 1.765 59.918 58.200 -0.079 0.000 0.965 14 S CB 0.017 63.136 63.200 -0.135 0.000 0.773 14 S HN 0.922 nan 8.310 nan 0.000 0.504 15 G N -0.857 107.924 108.800 -0.032 0.000 2.659 15 G HA2 0.318 4.280 3.960 0.003 0.000 0.197 15 G HA3 0.318 4.280 3.960 0.003 0.000 0.197 15 G C 0.107 175.003 174.900 -0.006 0.000 1.099 15 G CA -0.199 44.910 45.100 0.016 0.000 0.759 15 G HN 0.199 nan 8.290 nan 0.000 0.715 16 M N 0.775 120.336 119.600 -0.064 0.000 2.464 16 M HA 0.485 4.966 4.480 0.003 0.000 0.308 16 M C -1.303 174.863 176.300 -0.223 0.000 1.127 16 M CA -1.252 53.970 55.300 -0.130 0.000 0.913 16 M CB 1.087 33.641 32.600 -0.077 0.000 1.689 16 M HN -0.107 nan 8.290 nan 0.000 0.445 17 C N 2.781 121.788 119.300 -0.488 0.000 2.295 17 C HA 0.588 5.049 4.460 0.003 0.000 0.331 17 C C 0.117 174.847 174.990 -0.433 0.000 1.280 17 C CA -0.702 57.985 59.018 -0.553 0.000 1.746 17 C CB 0.398 27.576 27.740 -0.937 0.000 2.328 17 C HN 0.682 nan 8.230 nan 0.000 0.521 18 K N 2.792 123.115 120.400 -0.130 0.000 2.367 18 K HA 0.707 5.029 4.320 0.003 0.000 0.263 18 K C -0.450 176.228 176.600 0.131 0.000 1.000 18 K CA 0.220 56.476 56.287 -0.052 0.000 0.891 18 K CB 1.326 33.852 32.500 0.043 0.000 1.117 18 K HN 0.741 nan 8.250 nan 0.000 0.443 19 A N 1.875 124.734 122.820 0.066 0.000 2.374 19 A HA 0.956 5.278 4.320 0.003 0.000 0.317 19 A C -0.110 177.688 177.584 0.357 0.000 1.094 19 A CA -0.197 52.022 52.037 0.303 0.000 0.765 19 A CB 1.579 20.700 19.000 0.201 0.000 1.268 19 A HN 0.722 nan 8.150 nan 0.000 0.438 20 G N -0.435 108.746 108.800 0.634 0.000 2.364 20 G HA2 0.513 4.475 3.960 0.003 0.000 0.286 20 G HA3 0.513 4.475 3.960 0.003 0.000 0.286 20 G C -1.825 173.326 174.900 0.417 0.000 1.241 20 G CA -0.588 44.928 45.100 0.694 0.000 0.887 20 G HN 0.607 nan 8.290 nan 0.000 0.484 21 F N 1.349 121.544 119.950 0.408 0.000 2.495 21 F HA 0.746 5.275 4.527 0.003 0.000 0.327 21 F C 0.866 176.696 175.800 0.049 0.000 1.103 21 F CA -0.623 57.465 58.000 0.148 0.000 0.949 21 F CB 1.971 41.039 39.000 0.114 0.000 1.142 21 F HN 0.690 nan 8.300 nan 0.000 0.457 22 A N 1.655 124.541 122.820 0.110 0.000 2.548 22 A HA 0.436 4.758 4.320 0.003 0.000 0.247 22 A C 1.206 178.854 177.584 0.106 0.000 1.067 22 A CA 0.875 52.924 52.037 0.020 0.000 0.757 22 A CB -0.812 18.220 19.000 0.054 0.000 0.996 22 A HN 1.716 nan 8.150 nan 0.000 0.504 23 G N 2.342 111.182 108.800 0.067 0.000 2.179 23 G HA2 -0.165 3.796 3.960 0.003 0.000 0.220 23 G HA3 -0.165 3.796 3.960 0.003 0.000 0.220 23 G C -0.073 174.898 174.900 0.119 0.000 0.990 23 G CA 0.323 45.475 45.100 0.086 0.000 0.646 23 G HN 0.776 nan 8.290 nan 0.000 0.517 24 D N 0.321 120.842 120.400 0.202 0.000 2.478 24 D HA 0.503 5.145 4.640 0.003 0.000 0.269 24 D C 1.214 177.692 176.300 0.297 0.000 1.232 24 D CA 0.289 54.441 54.000 0.254 0.000 1.059 24 D CB 0.513 41.548 40.800 0.392 0.000 1.104 24 D HN 0.240 nan 8.370 nan 0.000 0.566 25 D N -1.797 118.762 120.400 0.265 0.000 2.500 25 D HA 0.324 4.965 4.640 0.003 0.000 0.218 25 D C -0.386 176.045 176.300 0.218 0.000 1.140 25 D CA -0.277 53.861 54.000 0.231 0.000 0.830 25 D CB 0.419 41.286 40.800 0.112 0.000 1.055 25 D HN 0.278 nan 8.370 nan 0.000 0.512 26 A N 0.856 123.726 122.820 0.083 0.000 2.566 26 A HA 0.599 4.921 4.320 0.003 0.000 0.297 26 A C -2.956 174.025 177.584 -1.004 0.000 1.059 26 A CA -1.278 50.534 52.037 -0.376 0.000 0.691 26 A CB 1.542 20.376 19.000 -0.277 0.000 1.282 26 A HN -0.125 nan 8.150 nan 0.000 0.401 27 P HA 0.140 nan 4.420 nan 0.000 0.267 27 P C 0.154 177.093 177.300 -0.603 0.000 1.201 27 P CA 0.225 62.435 63.100 -1.482 0.000 0.775 27 P CB 0.909 31.852 31.700 -1.261 0.000 0.854 28 R N 1.211 121.556 120.500 -0.258 0.000 2.142 28 R HA 0.253 4.594 4.340 0.003 0.000 0.204 28 R C 0.639 176.920 176.300 -0.031 0.000 1.059 28 R CA 0.339 56.392 56.100 -0.078 0.000 1.055 28 R CB 0.199 30.552 30.300 0.090 0.000 0.976 28 R HN 0.566 nan 8.270 nan 0.000 0.483 29 A N 1.167 124.007 122.820 0.033 0.000 2.290 29 A HA 0.561 4.883 4.320 0.003 0.000 0.310 29 A C -0.878 176.758 177.584 0.087 0.000 1.202 29 A CA -0.312 51.810 52.037 0.143 0.000 0.837 29 A CB 1.209 20.379 19.000 0.284 0.000 1.139 29 A HN 0.030 nan 8.150 nan 0.000 0.509 30 V N 3.481 123.473 119.914 0.131 0.000 2.569 30 V HA 0.695 4.817 4.120 0.003 0.000 0.301 30 V C -1.097 175.110 176.094 0.188 0.000 1.044 30 V CA -0.321 61.996 62.300 0.029 0.000 0.874 30 V CB 0.870 32.674 31.823 -0.033 0.000 1.002 30 V HN 0.999 nan 8.190 nan 0.000 0.424 31 F N 4.421 124.386 119.950 0.025 0.000 2.672 31 F HA 0.829 5.358 4.527 0.003 0.000 0.311 31 F C -3.065 172.736 175.800 0.001 0.000 1.113 31 F CA -2.299 55.711 58.000 0.016 0.000 0.996 31 F CB 1.428 40.443 39.000 0.025 0.000 1.286 31 F HN 0.325 nan 8.300 nan 0.000 0.441 32 P HA 0.060 nan 4.420 nan 0.000 0.271 32 P C -0.349 176.959 177.300 0.013 0.000 1.238 32 P CA -0.176 62.944 63.100 0.035 0.000 0.794 32 P CB 0.773 32.513 31.700 0.066 0.000 0.959 33 S N 0.428 116.118 115.700 -0.017 0.000 3.266 33 S HA 0.327 4.799 4.470 0.003 0.000 0.209 33 S C 0.437 174.992 174.600 -0.075 0.000 1.409 33 S CA -0.329 57.844 58.200 -0.044 0.000 1.179 33 S CB -1.097 62.081 63.200 -0.037 0.000 1.218 33 S HN 0.270 nan 8.310 nan 0.000 0.514 34 I N 0.893 121.389 120.570 -0.123 0.000 2.465 34 I HA 0.471 4.643 4.170 0.003 0.000 0.291 34 I C -0.641 175.361 176.117 -0.193 0.000 1.014 34 I CA -1.067 60.053 61.300 -0.301 0.000 1.093 34 I CB 2.000 39.770 38.000 -0.383 0.000 1.267 34 I HN -0.056 nan 8.210 nan 0.000 0.431 35 V N 4.235 124.028 119.914 -0.201 0.000 2.417 35 V HA 0.595 4.717 4.120 0.003 0.000 0.291 35 V C 0.472 176.507 176.094 -0.098 0.000 1.024 35 V CA -0.474 61.754 62.300 -0.120 0.000 0.861 35 V CB 1.651 33.416 31.823 -0.095 0.000 0.985 35 V HN 0.923 nan 8.190 nan 0.000 0.436 36 G N 3.838 112.619 108.800 -0.031 0.000 2.335 36 G HA2 0.680 4.642 3.960 0.003 0.000 0.316 36 G HA3 0.680 4.642 3.960 0.003 0.000 0.316 36 G C -0.691 174.236 174.900 0.045 0.000 1.129 36 G CA -0.602 44.511 45.100 0.021 0.000 0.899 36 G HN 0.642 nan 8.290 nan 0.000 0.448 37 R N 2.642 123.158 120.500 0.027 0.000 2.561 37 R HA 0.503 4.845 4.340 0.003 0.000 0.297 37 R C -2.648 173.674 176.300 0.036 0.000 0.969 37 R CA -1.861 54.248 56.100 0.016 0.000 0.879 37 R CB 2.577 32.873 30.300 -0.007 0.000 1.178 37 R HN 0.246 nan 8.270 nan 0.000 0.445 38 P HA 0.110 nan 4.420 nan 0.000 0.249 38 P C -0.810 176.506 177.300 0.026 0.000 1.737 38 P CA 0.008 63.135 63.100 0.046 0.000 1.128 38 P CB 0.211 31.942 31.700 0.052 0.000 1.942 52 S N 0.314 115.654 115.700 -0.600 0.000 2.775 52 S HA 0.485 4.957 4.470 0.003 0.000 0.277 52 S C -1.636 172.645 174.600 -0.532 0.000 1.156 52 S CA -0.435 57.521 58.200 -0.406 0.000 1.081 52 S CB 0.711 63.794 63.200 -0.195 0.000 1.054 52 S HN 0.163 nan 8.310 nan 0.000 0.482 53 Y N 1.700 121.991 120.300 -0.014 0.000 2.331 53 Y HA 0.665 5.217 4.550 0.003 0.000 0.334 53 Y C -0.056 175.783 175.900 -0.101 0.000 0.960 53 Y CA -0.990 57.088 58.100 -0.037 0.000 1.130 53 Y CB 1.466 39.904 38.460 -0.038 0.000 1.164 53 Y HN 0.292 nan 8.280 nan 0.000 0.458 54 V N 2.258 122.154 119.914 -0.030 0.000 2.962 54 V HA 0.921 5.042 4.120 0.003 0.000 0.313 54 V C 0.342 176.090 176.094 -0.576 0.000 1.099 54 V CA -0.195 61.928 62.300 -0.295 0.000 0.971 54 V CB 1.469 33.054 31.823 -0.397 0.000 1.028 54 V HN 1.070 nan 8.190 nan 0.000 0.430 55 G N 2.370 110.921 108.800 -0.416 0.000 2.466 55 G HA2 -0.165 3.797 3.960 0.003 0.000 0.218 55 G HA3 -0.165 3.797 3.960 0.003 0.000 0.218 55 G C 0.257 175.127 174.900 -0.049 0.000 1.237 55 G CA 0.328 45.222 45.100 -0.343 0.000 0.954 55 G HN 0.584 nan 8.290 nan 0.000 0.580 56 D N 0.274 120.674 120.400 -0.001 0.000 2.084 56 D HA -0.081 4.561 4.640 0.003 0.000 0.194 56 D C 2.039 178.332 176.300 -0.012 0.000 0.990 56 D CA 1.570 55.589 54.000 0.032 0.000 0.826 56 D CB -0.241 40.589 40.800 0.049 0.000 0.971 56 D HN 0.600 nan 8.370 nan 0.000 0.453 57 E N 0.692 120.878 120.200 -0.024 0.000 2.113 57 E HA -0.291 4.060 4.350 0.003 0.000 0.210 57 E C 2.015 178.558 176.600 -0.095 0.000 1.040 57 E CA 1.663 58.031 56.400 -0.052 0.000 0.847 57 E CB -0.068 29.633 29.700 0.001 0.000 0.755 57 E HN 0.214 nan 8.360 nan 0.000 0.459 58 A N 0.260 123.041 122.820 -0.066 0.000 1.940 58 A HA -0.286 4.036 4.320 0.003 0.000 0.219 58 A C 2.061 179.602 177.584 -0.071 0.000 1.176 58 A CA 1.899 53.903 52.037 -0.056 0.000 0.631 58 A CB -0.604 18.364 19.000 -0.054 0.000 0.814 58 A HN 0.301 nan 8.150 nan 0.000 0.446 59 Q N 0.979 120.745 119.800 -0.056 0.000 1.967 59 Q HA -0.147 4.195 4.340 0.003 0.000 0.202 59 Q C 2.226 178.199 176.000 -0.045 0.000 0.985 59 Q CA 2.817 58.595 55.803 -0.040 0.000 0.839 59 Q CB -0.690 28.041 28.738 -0.011 0.000 0.906 59 Q HN 0.667 nan 8.270 nan 0.000 0.423 60 S N 0.249 115.919 115.700 -0.051 0.000 2.441 60 S HA -0.185 4.287 4.470 0.003 0.000 0.242 60 S C 1.556 176.110 174.600 -0.076 0.000 1.018 60 S CA 1.472 59.640 58.200 -0.054 0.000 0.988 60 S CB -0.312 62.854 63.200 -0.057 0.000 0.778 60 S HN 0.375 nan 8.310 nan 0.000 0.498 61 K N 1.202 121.535 120.400 -0.111 0.000 2.356 61 K HA 0.081 4.403 4.320 0.003 0.000 0.195 61 K C 2.155 178.713 176.600 -0.070 0.000 1.037 61 K CA 0.511 56.719 56.287 -0.132 0.000 1.014 61 K CB -0.095 32.246 32.500 -0.265 0.000 0.815 61 K HN 0.565 nan 8.250 nan 0.000 0.507 62 R N 0.910 121.381 120.500 -0.048 0.000 2.265 62 R HA -0.260 4.081 4.340 0.003 0.000 0.256 62 R C 2.117 178.412 176.300 -0.009 0.000 1.120 62 R CA 2.160 58.246 56.100 -0.023 0.000 0.956 62 R CB -1.988 28.304 30.300 -0.014 0.000 0.925 62 R HN 0.194 nan 8.270 nan 0.000 0.448 63 G N 1.126 109.920 108.800 -0.010 0.000 2.562 63 G HA2 -0.238 3.724 3.960 0.003 0.000 0.223 63 G HA3 -0.238 3.724 3.960 0.003 0.000 0.223 63 G C 1.490 176.393 174.900 0.004 0.000 1.102 63 G CA 1.537 46.636 45.100 -0.001 0.000 0.742 63 G HN 0.683 nan 8.290 nan 0.000 0.587 64 I N -2.740 117.832 120.570 0.004 0.000 4.032 64 I HA 0.388 4.560 4.170 0.003 0.000 0.313 64 I C 1.155 177.286 176.117 0.024 0.000 1.272 64 I CA -0.342 60.967 61.300 0.015 0.000 1.307 64 I CB -0.061 37.950 38.000 0.018 0.000 1.155 64 I HN -0.111 nan 8.210 nan 0.000 0.431 65 L N 1.196 122.434 121.223 0.025 0.000 2.543 65 L HA 0.437 4.779 4.340 0.003 0.000 0.231 65 L C -0.028 176.854 176.870 0.020 0.000 1.194 65 L CA -0.252 54.610 54.840 0.037 0.000 0.823 65 L CB 0.556 42.648 42.059 0.054 0.000 1.374 65 L HN 0.069 nan 8.230 nan 0.000 0.507 66 T N 1.434 115.997 114.554 0.015 0.000 2.841 66 T HA 0.557 4.909 4.350 0.003 0.000 0.283 66 T C -0.460 174.227 174.700 -0.022 0.000 1.000 66 T CA -0.477 61.625 62.100 0.003 0.000 0.977 66 T CB 1.454 70.326 68.868 0.006 0.000 0.979 66 T HN 0.220 nan 8.240 nan 0.000 0.446 67 L N 3.644 124.842 121.223 -0.042 0.000 2.287 67 L HA 0.558 4.900 4.340 0.003 0.000 0.287 67 L C 0.158 176.951 176.870 -0.128 0.000 1.022 67 L CA -0.899 53.864 54.840 -0.128 0.000 0.814 67 L CB 0.933 42.880 42.059 -0.186 0.000 1.217 67 L HN 0.271 nan 8.230 nan 0.000 0.420 68 K N 3.182 123.476 120.400 -0.176 0.000 2.270 68 K HA 0.478 4.800 4.320 0.003 0.000 0.255 68 K C -1.371 175.104 176.600 -0.209 0.000 0.936 68 K CA -0.724 55.508 56.287 -0.092 0.000 0.809 68 K CB 2.393 34.864 32.500 -0.047 0.000 1.131 68 K HN 0.250 nan 8.250 nan 0.000 0.427 69 Y N 2.184 122.440 120.300 -0.072 0.000 2.342 69 Y HA 0.227 4.780 4.550 0.004 0.000 0.338 69 Y C -1.386 174.439 175.900 -0.125 0.000 0.965 69 Y CA -2.166 55.876 58.100 -0.097 0.000 1.159 69 Y CB 1.114 39.513 38.460 -0.101 0.000 1.157 69 Y HN 0.438 nan 8.280 nan 0.000 0.486 70 P HA 0.126 nan 4.420 nan 0.000 0.251 70 P C -0.103 177.086 177.300 -0.185 0.000 1.223 70 P CA 0.738 63.754 63.100 -0.140 0.000 0.796 70 P CB 0.742 32.310 31.700 -0.220 0.000 1.068 71 I N 0.884 121.379 120.570 -0.125 0.000 2.347 71 I HA 0.205 4.377 4.170 0.003 0.000 0.283 71 I C 0.150 176.206 176.117 -0.102 0.000 1.058 71 I CA -0.414 60.809 61.300 -0.129 0.000 1.202 71 I CB 0.819 38.747 38.000 -0.120 0.000 1.386 71 I HN -0.263 nan 8.210 nan 0.000 0.475 72 E N 5.744 125.891 120.200 -0.090 0.000 2.109 72 E HA 0.270 4.622 4.350 0.003 0.000 0.278 72 E C -0.389 176.198 176.600 -0.022 0.000 0.954 72 E CA -0.522 55.811 56.400 -0.112 0.000 0.779 72 E CB 0.475 30.169 29.700 -0.011 0.000 1.093 72 E HN 0.485 nan 8.360 nan 0.000 0.401 73 H N 2.227 121.260 119.070 -0.061 0.000 2.839 73 H HA -0.222 4.336 4.556 0.003 0.000 0.298 73 H C 1.052 176.379 175.328 -0.001 0.000 1.224 73 H CA 0.848 56.868 56.048 -0.046 0.000 1.144 73 H CB -1.437 28.297 29.762 -0.046 0.000 1.372 73 H HN 1.056 nan 8.280 nan 0.000 0.408 74 G N -0.676 108.152 108.800 0.047 0.000 2.284 74 G HA2 -0.315 3.647 3.960 0.003 0.000 0.247 74 G HA3 -0.315 3.647 3.960 0.003 0.000 0.247 74 G C 0.347 175.275 174.900 0.046 0.000 1.012 74 G CA 0.344 45.485 45.100 0.068 0.000 0.618 74 G HN 0.448 nan 8.290 nan 0.000 0.521 75 I N 1.756 122.354 120.570 0.046 0.000 2.437 75 I HA 0.458 4.630 4.170 0.003 0.000 0.298 75 I C 0.891 176.962 176.117 -0.076 0.000 0.984 75 I CA -0.955 60.353 61.300 0.015 0.000 1.214 75 I CB 1.567 39.600 38.000 0.054 0.000 1.365 75 I HN -0.110 nan 8.210 nan 0.000 0.469 76 V N 5.200 125.012 119.914 -0.171 0.000 2.479 76 V HA 0.065 4.187 4.120 0.003 0.000 0.281 76 V C 1.400 177.245 176.094 -0.414 0.000 1.031 76 V CA 0.209 62.255 62.300 -0.423 0.000 1.038 76 V CB 0.532 31.843 31.823 -0.854 0.000 0.981 76 V HN 1.015 nan 8.190 nan 0.000 0.478 77 T N 0.426 114.780 114.554 -0.333 0.000 3.000 77 T HA 0.130 4.482 4.350 0.003 0.000 0.248 77 T C 0.683 175.240 174.700 -0.239 0.000 1.034 77 T CA -0.080 61.896 62.100 -0.208 0.000 1.060 77 T CB 0.101 68.925 68.868 -0.074 0.000 0.983 77 T HN 0.463 nan 8.240 nan 0.000 0.482 78 N N -0.344 118.163 118.700 -0.321 0.000 2.372 78 N HA 0.320 5.062 4.740 0.003 0.000 0.285 78 N C -0.884 174.427 175.510 -0.332 0.000 1.008 78 N CA -1.005 51.913 53.050 -0.219 0.000 0.880 78 N CB 1.301 39.722 38.487 -0.109 0.000 1.239 78 N HN 0.313 nan 8.380 nan 0.000 0.484 79 W N 1.250 122.545 121.300 -0.008 0.000 2.812 79 W HA 0.234 4.896 4.660 0.003 0.000 0.263 79 W C 1.500 178.020 176.519 0.001 0.000 1.284 79 W CA -0.255 57.090 57.345 -0.000 0.000 1.430 79 W CB 0.643 30.128 29.460 0.041 0.000 1.088 79 W HN 0.523 nan 8.180 nan 0.000 0.623 80 D N 0.319 120.828 120.400 0.183 0.000 2.213 80 D HA -0.121 4.521 4.640 0.003 0.000 0.205 80 D C 0.930 177.256 176.300 0.043 0.000 0.961 80 D CA 1.184 55.250 54.000 0.109 0.000 0.853 80 D CB 0.095 40.940 40.800 0.075 0.000 0.967 80 D HN 0.113 nan 8.370 nan 0.000 0.496 81 D N 0.279 120.671 120.400 -0.012 0.000 2.162 81 D HA -0.089 4.553 4.640 0.003 0.000 0.203 81 D C 1.868 178.094 176.300 -0.123 0.000 0.967 81 D CA 0.440 54.402 54.000 -0.064 0.000 0.840 81 D CB -0.106 40.638 40.800 -0.092 0.000 0.972 81 D HN 0.068 nan 8.370 nan 0.000 0.482 82 M N 1.041 120.520 119.600 -0.202 0.000 2.117 82 M HA -0.131 4.351 4.480 0.003 0.000 0.262 82 M C 1.802 177.893 176.300 -0.348 0.000 1.065 82 M CA 1.403 56.446 55.300 -0.429 0.000 1.114 82 M CB -0.319 31.916 32.600 -0.609 0.000 1.361 82 M HN -0.068 nan 8.290 nan 0.000 0.408 83 E N 0.220 120.452 120.200 0.053 0.000 2.118 83 E HA -0.267 4.085 4.350 0.003 0.000 0.195 83 E C 1.751 178.589 176.600 0.396 0.000 0.992 83 E CA 1.605 58.230 56.400 0.375 0.000 0.804 83 E CB -0.205 29.678 29.700 0.305 0.000 0.741 83 E HN 0.594 nan 8.360 nan 0.000 0.458 84 K N 0.023 120.533 120.400 0.183 0.000 2.155 84 K HA 0.016 4.338 4.320 0.003 0.000 0.203 84 K C 2.380 179.106 176.600 0.209 0.000 1.052 84 K CA 0.949 57.359 56.287 0.205 0.000 0.948 84 K CB -0.028 32.520 32.500 0.080 0.000 0.728 84 K HN 0.219 nan 8.250 nan 0.000 0.448 85 I N -0.187 120.412 120.570 0.048 0.000 2.286 85 I HA -0.263 3.909 4.170 0.003 0.000 0.248 85 I C 1.898 178.103 176.117 0.146 0.000 1.115 85 I CA 1.059 62.386 61.300 0.044 0.000 1.392 85 I CB -0.260 37.663 38.000 -0.127 0.000 1.065 85 I HN 0.297 nan 8.210 nan 0.000 0.418 86 W N 0.432 121.756 121.300 0.040 0.000 2.436 86 W HA -0.124 4.538 4.660 0.003 0.000 0.284 86 W C 2.607 178.926 176.519 -0.332 0.000 1.225 86 W CA 1.006 58.151 57.345 -0.333 0.000 1.271 86 W CB -1.300 27.968 29.460 -0.321 0.000 1.114 86 W HN 0.282 nan 8.180 nan 0.000 0.559 87 H N -1.201 118.120 119.070 0.418 0.000 2.321 87 H HA -0.214 4.344 4.556 0.003 0.000 0.300 87 H C 2.195 177.681 175.328 0.263 0.000 1.087 87 H CA 2.652 58.987 56.048 0.478 0.000 1.319 87 H CB -0.394 29.676 29.762 0.513 0.000 1.379 87 H HN 0.165 nan 8.280 nan 0.000 0.501 88 H N -1.198 117.988 119.070 0.193 0.000 2.389 88 H HA -0.071 4.487 4.556 0.003 0.000 0.299 88 H C 1.970 177.239 175.328 -0.099 0.000 1.081 88 H CA 1.990 58.062 56.048 0.039 0.000 1.345 88 H CB 0.001 29.740 29.762 -0.038 0.000 1.393 88 H HN 0.304 nan 8.280 nan 0.000 0.520 89 T N 0.157 114.693 114.554 -0.029 0.000 2.737 89 T HA -0.114 4.238 4.350 0.003 0.000 0.265 89 T C 1.480 176.049 174.700 -0.218 0.000 1.038 89 T CA 1.452 63.496 62.100 -0.093 0.000 1.144 89 T CB -0.360 68.464 68.868 -0.075 0.000 0.866 89 T HN 0.190 nan 8.240 nan 0.000 0.434 90 F N 0.183 119.972 119.950 -0.267 0.000 2.084 90 F HA 0.063 4.592 4.527 0.003 0.000 0.296 90 F C 2.171 177.770 175.800 -0.335 0.000 1.111 90 F CA 0.453 58.186 58.000 -0.445 0.000 1.224 90 F CB -1.041 37.463 39.000 -0.826 0.000 0.991 90 F HN 0.160 nan 8.300 nan 0.000 0.471 91 Y N -0.235 120.089 120.300 0.040 0.000 2.201 91 Y HA -0.020 4.532 4.550 0.003 0.000 0.292 91 Y C 2.153 177.990 175.900 -0.105 0.000 1.119 91 Y CA 1.098 59.171 58.100 -0.046 0.000 1.127 91 Y CB -1.339 37.050 38.460 -0.119 0.000 1.019 91 Y HN 0.028 nan 8.280 nan 0.000 0.514 92 N N -0.775 117.879 118.700 -0.078 0.000 2.368 92 N HA -0.073 4.669 4.740 0.003 0.000 0.176 92 N C 1.546 176.899 175.510 -0.263 0.000 1.021 92 N CA 0.899 53.809 53.050 -0.234 0.000 0.888 92 N CB 0.159 38.359 38.487 -0.478 0.000 0.995 92 N HN 0.186 nan 8.380 nan 0.000 0.437 93 E N 0.379 120.396 120.200 -0.306 0.000 2.099 93 E HA 0.124 4.476 4.350 0.003 0.000 0.191 93 E C 1.570 178.159 176.600 -0.018 0.000 0.962 93 E CA 0.548 56.848 56.400 -0.167 0.000 0.826 93 E CB 0.183 29.795 29.700 -0.147 0.000 0.788 93 E HN 0.303 nan 8.360 nan 0.000 0.461 94 L N 0.214 121.438 121.223 0.003 0.000 2.529 94 L HA 0.171 4.513 4.340 0.003 0.000 0.223 94 L C 0.639 177.568 176.870 0.097 0.000 1.113 94 L CA 0.178 55.061 54.840 0.072 0.000 0.861 94 L CB 0.032 42.088 42.059 -0.006 0.000 1.012 94 L HN 0.112 nan 8.230 nan 0.000 0.461 95 R N -0.737 119.805 120.500 0.069 0.000 4.010 95 R HA -0.169 4.173 4.340 0.003 0.000 0.409 95 R C 0.522 176.903 176.300 0.136 0.000 1.120 95 R CA 1.085 57.243 56.100 0.098 0.000 1.244 95 R CB -2.524 27.824 30.300 0.079 0.000 1.799 95 R HN 0.404 nan 8.270 nan 0.000 0.559 96 V N -2.379 117.604 119.914 0.115 0.000 3.403 96 V HA 0.866 4.988 4.120 0.003 0.000 0.305 96 V C 0.402 176.581 176.094 0.142 0.000 1.060 96 V CA -0.148 62.218 62.300 0.110 0.000 1.053 96 V CB 1.860 33.654 31.823 -0.048 0.000 1.198 96 V HN 0.237 nan 8.190 nan 0.000 0.447 97 A N 1.177 124.082 122.820 0.142 0.000 2.353 97 A HA 0.794 5.116 4.320 0.003 0.000 0.299 97 A C -1.653 175.907 177.584 -0.040 0.000 1.089 97 A CA -1.592 50.517 52.037 0.121 0.000 0.736 97 A CB 1.465 20.605 19.000 0.232 0.000 1.195 97 A HN 0.687 nan 8.150 nan 0.000 0.447 98 P HA -0.212 nan 4.420 nan 0.000 0.215 98 P C 0.959 178.094 177.300 -0.275 0.000 1.153 98 P CA 1.544 64.285 63.100 -0.597 0.000 0.853 98 P CB 0.131 31.220 31.700 -1.019 0.000 0.788 99 E N 0.674 120.788 120.200 -0.142 0.000 2.527 99 E HA -0.162 4.190 4.350 0.003 0.000 0.204 99 E C 1.078 177.598 176.600 -0.133 0.000 1.132 99 E CA 0.850 57.194 56.400 -0.093 0.000 0.905 99 E CB -0.688 28.998 29.700 -0.024 0.000 0.875 99 E HN 0.386 nan 8.360 nan 0.000 0.548 100 E N -0.539 119.541 120.200 -0.200 0.000 2.434 100 E HA 0.090 4.442 4.350 0.003 0.000 0.207 100 E C -0.056 176.198 176.600 -0.577 0.000 0.929 100 E CA -0.006 56.172 56.400 -0.371 0.000 1.001 100 E CB 0.401 29.824 29.700 -0.462 0.000 1.016 100 E HN 0.337 nan 8.360 nan 0.000 0.502 101 H N 0.183 119.119 119.070 -0.223 0.000 2.569 101 H HA 0.344 4.901 4.556 0.003 0.000 0.357 101 H C -2.524 172.593 175.328 -0.352 0.000 1.153 101 H CA -2.425 53.465 56.048 -0.262 0.000 1.193 101 H CB 1.612 31.220 29.762 -0.256 0.000 1.602 101 H HN -0.077 nan 8.280 nan 0.000 0.523 102 P HA 0.124 nan 4.420 nan 0.000 0.284 102 P C -0.550 176.523 177.300 -0.380 0.000 1.253 102 P CA -0.508 62.212 63.100 -0.634 0.000 0.800 102 P CB 1.160 32.029 31.700 -1.385 0.000 0.961 103 V N 4.606 124.393 119.914 -0.212 0.000 2.384 103 V HA 0.207 4.329 4.120 0.003 0.000 0.287 103 V C 0.135 176.409 176.094 0.301 0.000 1.020 103 V CA -0.772 61.527 62.300 -0.002 0.000 0.850 103 V CB 1.569 33.310 31.823 -0.136 0.000 0.987 103 V HN 0.498 nan 8.190 nan 0.000 0.436 104 L N 6.717 128.127 121.223 0.310 0.000 2.315 104 L HA 0.457 4.799 4.340 0.003 0.000 0.283 104 L C -0.632 176.276 176.870 0.064 0.000 1.089 104 L CA 0.247 55.208 54.840 0.202 0.000 0.833 104 L CB 0.783 42.869 42.059 0.045 0.000 1.170 104 L HN 0.551 nan 8.230 nan 0.000 0.442 105 L N 4.165 125.433 121.223 0.076 0.000 2.334 105 L HA 0.464 4.806 4.340 0.003 0.000 0.276 105 L C 0.368 177.291 176.870 0.088 0.000 1.014 105 L CA -0.558 54.310 54.840 0.046 0.000 0.815 105 L CB 2.366 44.419 42.059 -0.011 0.000 1.268 105 L HN 0.610 nan 8.230 nan 0.000 0.428 106 T N -0.674 113.940 114.554 0.100 0.000 2.895 106 T HA 0.572 4.924 4.350 0.003 0.000 0.283 106 T C -0.572 174.187 174.700 0.098 0.000 1.014 106 T CA -0.756 61.391 62.100 0.079 0.000 1.037 106 T CB 1.889 70.792 68.868 0.059 0.000 1.006 106 T HN 0.696 nan 8.240 nan 0.000 0.468 107 E N 1.275 121.514 120.200 0.064 0.000 2.288 107 E HA 0.639 4.991 4.350 0.003 0.000 0.268 107 E C -0.695 175.910 176.600 0.009 0.000 0.885 107 E CA -1.535 54.902 56.400 0.062 0.000 0.767 107 E CB 1.803 31.549 29.700 0.076 0.000 1.220 107 E HN 0.859 nan 8.360 nan 0.000 0.427 108 A N 3.852 126.674 122.820 0.004 0.000 2.488 108 A HA 0.281 4.603 4.320 0.003 0.000 0.249 108 A C -2.022 175.474 177.584 -0.146 0.000 1.083 108 A CA -1.195 50.799 52.037 -0.070 0.000 0.768 108 A CB -0.581 18.418 19.000 -0.002 0.000 1.017 108 A HN 0.535 nan 8.150 nan 0.000 0.496 109 P HA -0.019 nan 4.420 nan 0.000 0.255 109 P C 0.160 177.334 177.300 -0.210 0.000 1.141 109 P CA 1.001 63.912 63.100 -0.315 0.000 0.767 109 P CB -0.201 31.135 31.700 -0.605 0.000 0.726 110 L N -0.866 120.311 121.223 -0.076 0.000 3.938 110 L HA -0.240 4.102 4.340 0.003 0.000 0.405 110 L C 0.667 177.552 176.870 0.023 0.000 1.202 110 L CA -0.059 54.776 54.840 -0.009 0.000 0.920 110 L CB -2.015 40.048 42.059 0.007 0.000 2.054 110 L HN 0.415 nan 8.230 nan 0.000 0.815 111 N N 2.120 120.838 118.700 0.030 0.000 2.447 111 N HA 0.214 4.956 4.740 0.003 0.000 0.263 111 N C -2.107 173.459 175.510 0.094 0.000 1.226 111 N CA -1.104 51.990 53.050 0.073 0.000 0.906 111 N CB 0.676 39.217 38.487 0.090 0.000 1.060 111 N HN -0.006 nan 8.380 nan 0.000 0.468 112 P HA 0.010 nan 4.420 nan 0.000 0.263 112 P C 0.716 178.095 177.300 0.133 0.000 1.195 112 P CA -0.029 63.133 63.100 0.104 0.000 0.762 112 P CB 0.520 32.286 31.700 0.109 0.000 0.799 113 K N 3.879 124.346 120.400 0.112 0.000 2.250 113 K HA -0.374 3.947 4.320 0.003 0.000 0.217 113 K C 1.670 178.400 176.600 0.216 0.000 1.010 113 K CA 2.582 58.954 56.287 0.142 0.000 0.937 113 K CB -0.700 31.788 32.500 -0.020 0.000 0.892 113 K HN 0.506 nan 8.250 nan 0.000 0.481 114 A N 0.433 123.340 122.820 0.145 0.000 1.930 114 A HA -0.160 4.162 4.320 0.003 0.000 0.217 114 A C 1.823 179.491 177.584 0.140 0.000 1.175 114 A CA 1.778 53.894 52.037 0.131 0.000 0.627 114 A CB -0.572 18.488 19.000 0.100 0.000 0.815 114 A HN 0.537 nan 8.150 nan 0.000 0.443 115 N N -0.473 118.353 118.700 0.209 0.000 2.188 115 N HA -0.164 4.577 4.740 0.003 0.000 0.184 115 N C 1.931 177.614 175.510 0.289 0.000 1.018 115 N CA 1.390 54.641 53.050 0.335 0.000 0.858 115 N CB -0.130 38.599 38.487 0.405 0.000 0.989 115 N HN 0.569 nan 8.380 nan 0.000 0.426 116 R N 1.382 122.008 120.500 0.211 0.000 2.075 116 R HA -0.012 4.329 4.340 0.003 0.000 0.232 116 R C 1.868 178.198 176.300 0.051 0.000 1.126 116 R CA 0.846 57.030 56.100 0.140 0.000 0.963 116 R CB -0.374 29.977 30.300 0.085 0.000 0.858 116 R HN 0.299 nan 8.270 nan 0.000 0.435 117 E N 1.398 121.624 120.200 0.043 0.000 2.026 117 E HA -0.278 4.073 4.350 0.003 0.000 0.206 117 E C 1.947 178.532 176.600 -0.026 0.000 1.028 117 E CA 1.683 58.089 56.400 0.010 0.000 0.845 117 E CB -0.116 29.629 29.700 0.076 0.000 0.772 117 E HN 0.070 nan 8.360 nan 0.000 0.462 118 K N 0.946 121.275 120.400 -0.118 0.000 2.218 118 K HA -0.156 4.165 4.320 0.003 0.000 0.205 118 K C 1.960 178.355 176.600 -0.343 0.000 1.046 118 K CA 1.267 57.336 56.287 -0.364 0.000 0.933 118 K CB -0.214 31.827 32.500 -0.765 0.000 0.728 118 K HN 0.140 nan 8.250 nan 0.000 0.454 119 M N -0.444 119.103 119.600 -0.089 0.000 2.077 119 M HA -0.195 4.287 4.480 0.003 0.000 0.261 119 M C 1.647 177.985 176.300 0.063 0.000 1.070 119 M CA 2.017 57.433 55.300 0.193 0.000 1.125 119 M CB -0.358 32.452 32.600 0.349 0.000 1.339 119 M HN 0.182 nan 8.290 nan 0.000 0.409 120 T N 0.516 115.063 114.554 -0.011 0.000 2.607 120 T HA -0.307 4.045 4.350 0.003 0.000 0.267 120 T C 1.550 176.195 174.700 -0.091 0.000 1.049 120 T CA 2.140 64.187 62.100 -0.088 0.000 1.162 120 T CB -0.453 68.416 68.868 0.002 0.000 0.863 120 T HN 0.522 nan 8.240 nan 0.000 0.424 121 Q N 0.031 119.835 119.800 0.006 0.000 1.991 121 Q HA -0.232 4.110 4.340 0.003 0.000 0.213 121 Q C 2.250 178.260 176.000 0.018 0.000 1.022 121 Q CA 2.338 58.168 55.803 0.045 0.000 0.877 121 Q CB -0.461 28.304 28.738 0.046 0.000 0.970 121 Q HN 0.486 nan 8.270 nan 0.000 0.414 122 I N 0.066 120.672 120.570 0.060 0.000 2.113 122 I HA -0.403 3.768 4.170 0.003 0.000 0.242 122 I C 2.492 178.720 176.117 0.184 0.000 1.057 122 I CA 1.595 62.995 61.300 0.166 0.000 1.314 122 I CB -0.413 37.838 38.000 0.418 0.000 1.022 122 I HN 0.419 nan 8.210 nan 0.000 0.408 123 M N -0.974 118.685 119.600 0.099 0.000 2.084 123 M HA -0.220 4.262 4.480 0.003 0.000 0.259 123 M C 2.486 178.756 176.300 -0.050 0.000 1.072 123 M CA 2.039 57.340 55.300 0.002 0.000 1.107 123 M CB -1.265 31.128 32.600 -0.345 0.000 1.299 123 M HN 0.129 nan 8.290 nan 0.000 0.413 124 F N 0.743 120.567 119.950 -0.210 0.000 2.234 124 F HA -0.128 4.401 4.527 0.003 0.000 0.299 124 F C 2.444 178.129 175.800 -0.192 0.000 1.087 124 F CA 1.041 58.843 58.000 -0.330 0.000 1.340 124 F CB -0.591 37.894 39.000 -0.860 0.000 1.031 124 F HN 0.315 nan 8.300 nan 0.000 0.500 125 E N -0.951 119.282 120.200 0.054 0.000 2.052 125 E HA -0.053 4.299 4.350 0.003 0.000 0.192 125 E C 2.137 178.753 176.600 0.027 0.000 0.958 125 E CA 1.348 57.788 56.400 0.067 0.000 0.835 125 E CB -0.503 29.251 29.700 0.089 0.000 0.811 125 E HN 0.183 nan 8.360 nan 0.000 0.462 126 T N 1.322 115.859 114.554 -0.028 0.000 2.652 126 T HA -0.127 4.225 4.350 0.003 0.000 0.267 126 T C 1.640 176.229 174.700 -0.184 0.000 1.039 126 T CA 1.357 63.354 62.100 -0.171 0.000 1.153 126 T CB -0.361 68.290 68.868 -0.362 0.000 0.863 126 T HN 0.016 nan 8.240 nan 0.000 0.428 127 F N 1.076 121.078 119.950 0.086 0.000 2.664 127 F HA 0.302 4.831 4.527 0.003 0.000 0.296 127 F C 1.203 176.979 175.800 -0.039 0.000 1.125 127 F CA -0.451 57.567 58.000 0.029 0.000 1.444 127 F CB -0.831 38.153 39.000 -0.027 0.000 1.114 127 F HN 0.127 nan 8.300 nan 0.000 0.576 128 N N -0.375 118.412 118.700 0.144 0.000 2.776 128 N HA -0.162 4.580 4.740 0.003 0.000 0.249 128 N C -0.539 175.017 175.510 0.077 0.000 1.111 128 N CA 0.522 53.639 53.050 0.111 0.000 0.711 128 N CB -1.273 37.259 38.487 0.074 0.000 1.065 128 N HN 0.165 nan 8.380 nan 0.000 0.556 129 T N -1.115 113.450 114.554 0.018 0.000 2.933 129 T HA 0.051 4.403 4.350 0.003 0.000 0.306 129 T C -1.247 173.526 174.700 0.120 0.000 1.045 129 T CA -0.832 61.213 62.100 -0.091 0.000 1.143 129 T CB 0.861 69.526 68.868 -0.338 0.000 1.003 129 T HN 0.025 nan 8.240 nan 0.000 0.540 130 P HA 0.194 nan 4.420 nan 0.000 0.229 130 P C 0.137 177.494 177.300 0.095 0.000 1.160 130 P CA 0.571 63.688 63.100 0.027 0.000 0.777 130 P CB 0.216 31.854 31.700 -0.104 0.000 0.814 131 A N -0.762 122.055 122.820 -0.006 0.000 2.612 131 A HA 0.786 5.108 4.320 0.003 0.000 0.293 131 A C -0.910 176.561 177.584 -0.190 0.000 1.075 131 A CA -0.538 51.493 52.037 -0.011 0.000 0.680 131 A CB 1.222 19.992 19.000 -0.382 0.000 1.279 131 A HN 0.084 nan 8.150 nan 0.000 0.411 132 M N -0.280 119.354 119.600 0.057 0.000 2.880 132 M HA 0.893 5.375 4.480 0.003 0.000 0.269 132 M C -1.637 174.935 176.300 0.453 0.000 1.248 132 M CA -0.483 54.876 55.300 0.098 0.000 0.821 132 M CB 1.417 33.739 32.600 -0.464 0.000 1.650 132 M HN 1.256 nan 8.290 nan 0.000 0.479 133 Y N -0.348 120.050 120.300 0.163 0.000 2.604 133 Y HA 0.660 5.211 4.550 0.003 0.000 0.331 133 Y C -2.202 173.701 175.900 0.005 0.000 1.158 133 Y CA -0.816 57.327 58.100 0.073 0.000 1.056 133 Y CB 1.870 40.334 38.460 0.007 0.000 1.330 133 Y HN 0.922 nan 8.280 nan 0.000 0.457 134 V N 4.638 124.515 119.914 -0.062 0.000 2.483 134 V HA 0.978 5.100 4.120 0.003 0.000 0.297 134 V C -1.235 174.955 176.094 0.160 0.000 1.027 134 V CA 0.241 62.578 62.300 0.062 0.000 0.855 134 V CB 0.772 32.584 31.823 -0.018 0.000 0.995 134 V HN 1.037 nan 8.190 nan 0.000 0.424 135 A N 6.377 129.331 122.820 0.223 0.000 2.346 135 A HA 0.889 5.211 4.320 0.003 0.000 0.313 135 A C -0.589 177.019 177.584 0.041 0.000 1.140 135 A CA -0.946 51.186 52.037 0.158 0.000 0.826 135 A CB 1.359 20.400 19.000 0.069 0.000 1.332 135 A HN 0.897 nan 8.150 nan 0.000 0.457 136 I N 1.403 121.966 120.570 -0.012 0.000 2.325 136 I HA 0.098 4.270 4.170 0.003 0.000 0.291 136 I C 1.314 177.375 176.117 -0.093 0.000 1.019 136 I CA -0.062 61.207 61.300 -0.051 0.000 1.302 136 I CB 1.349 39.310 38.000 -0.065 0.000 1.401 136 I HN 0.891 nan 8.210 nan 0.000 0.485 137 Q N 4.623 124.382 119.800 -0.069 0.000 1.998 137 Q HA -0.293 4.048 4.340 0.003 0.000 0.209 137 Q C 2.287 178.226 176.000 -0.101 0.000 1.002 137 Q CA 2.517 58.282 55.803 -0.064 0.000 0.858 137 Q CB -0.265 28.457 28.738 -0.027 0.000 0.932 137 Q HN 0.917 nan 8.270 nan 0.000 0.416 138 A N 0.487 123.246 122.820 -0.102 0.000 1.870 138 A HA -0.314 4.008 4.320 0.003 0.000 0.219 138 A C 2.305 179.776 177.584 -0.189 0.000 1.286 138 A CA 2.299 54.270 52.037 -0.110 0.000 0.682 138 A CB -1.496 17.445 19.000 -0.098 0.000 0.844 138 A HN 0.280 nan 8.150 nan 0.000 0.460 139 V N -0.062 119.703 119.914 -0.247 0.000 2.265 139 V HA -0.401 3.721 4.120 0.003 0.000 0.259 139 V C 2.590 178.235 176.094 -0.749 0.000 1.084 139 V CA 2.578 64.599 62.300 -0.464 0.000 1.076 139 V CB -0.773 30.810 31.823 -0.401 0.000 0.680 139 V HN 0.582 nan 8.190 nan 0.000 0.452 140 L N -0.471 120.464 121.223 -0.480 0.000 1.994 140 L HA -0.160 4.182 4.340 0.003 0.000 0.208 140 L C 2.552 179.297 176.870 -0.208 0.000 1.071 140 L CA 2.083 56.708 54.840 -0.360 0.000 0.745 140 L CB -0.780 41.180 42.059 -0.165 0.000 0.892 140 L HN 0.396 nan 8.230 nan 0.000 0.431 141 S N 0.303 115.924 115.700 -0.133 0.000 2.399 141 S HA -0.193 4.279 4.470 0.003 0.000 0.231 141 S C 1.841 176.411 174.600 -0.050 0.000 1.022 141 S CA 1.177 59.349 58.200 -0.046 0.000 0.983 141 S CB -0.461 62.725 63.200 -0.023 0.000 0.803 141 S HN 0.248 nan 8.310 nan 0.000 0.480 142 L N 1.163 122.308 121.223 -0.129 0.000 2.012 142 L HA -0.122 4.220 4.340 0.003 0.000 0.210 142 L C 2.051 178.945 176.870 0.041 0.000 1.073 142 L CA 1.830 56.624 54.840 -0.076 0.000 0.748 142 L CB -0.935 41.041 42.059 -0.139 0.000 0.891 142 L HN 0.190 nan 8.230 nan 0.000 0.431 143 Y N 0.232 120.504 120.300 -0.048 0.000 2.151 143 Y HA -0.184 4.368 4.550 0.003 0.000 0.284 143 Y C 2.639 178.515 175.900 -0.039 0.000 1.166 143 Y CA 0.750 58.813 58.100 -0.061 0.000 1.163 143 Y CB -1.742 36.655 38.460 -0.106 0.000 0.974 143 Y HN 0.329 nan 8.280 nan 0.000 0.511 144 A N -0.426 122.473 122.820 0.131 0.000 2.178 144 A HA -0.133 4.189 4.320 0.003 0.000 0.218 144 A C 2.251 179.879 177.584 0.074 0.000 1.157 144 A CA 1.787 53.878 52.037 0.089 0.000 0.689 144 A CB -0.790 18.259 19.000 0.082 0.000 0.787 144 A HN 0.509 nan 8.150 nan 0.000 0.465 145 S N -3.051 112.691 115.700 0.069 0.000 2.497 145 S HA 0.443 4.915 4.470 0.003 0.000 0.221 145 S C 1.243 175.875 174.600 0.052 0.000 1.037 145 S CA 0.854 59.088 58.200 0.056 0.000 0.920 145 S CB 0.269 63.499 63.200 0.050 0.000 0.800 145 S HN 1.702 nan 8.310 nan 0.000 0.505 146 G N 1.323 110.161 108.800 0.063 0.000 2.148 146 G HA2 -0.062 3.900 3.960 0.003 0.000 0.120 146 G HA3 -0.062 3.900 3.960 0.003 0.000 0.120 146 G C -0.195 174.734 174.900 0.048 0.000 1.034 146 G CA -0.719 44.408 45.100 0.045 0.000 0.710 146 G HN 0.552 nan 8.290 nan 0.000 0.495 147 R N -0.677 119.873 120.500 0.083 0.000 2.892 147 R HA 0.814 5.156 4.340 0.003 0.000 0.265 147 R C 0.856 177.241 176.300 0.142 0.000 1.025 147 R CA -0.262 55.886 56.100 0.080 0.000 0.982 147 R CB 1.356 31.695 30.300 0.065 0.000 1.185 147 R HN 0.325 nan 8.270 nan 0.000 0.484 148 T N -3.322 111.290 114.554 0.096 0.000 3.111 148 T HA 0.181 4.533 4.350 0.003 0.000 0.284 148 T C -0.119 174.619 174.700 0.063 0.000 0.983 148 T CA -0.138 62.037 62.100 0.126 0.000 0.900 148 T CB 0.406 69.306 68.868 0.052 0.000 1.132 148 T HN 0.501 nan 8.240 nan 0.000 0.531 149 T N 0.430 115.016 114.554 0.054 0.000 2.906 149 T HA 0.813 5.165 4.350 0.003 0.000 0.295 149 T C 0.077 174.822 174.700 0.075 0.000 1.061 149 T CA -0.252 61.892 62.100 0.073 0.000 1.000 149 T CB 1.714 70.630 68.868 0.080 0.000 1.103 149 T HN 0.810 nan 8.240 nan 0.000 0.486 150 G N 0.448 109.296 108.800 0.079 0.000 2.362 150 G HA2 0.369 4.331 3.960 0.003 0.000 0.288 150 G HA3 0.369 4.331 3.960 0.003 0.000 0.288 150 G C -2.153 172.761 174.900 0.024 0.000 1.305 150 G CA -0.662 44.468 45.100 0.050 0.000 0.910 150 G HN 0.990 nan 8.290 nan 0.000 0.518 151 I N 0.210 120.787 120.570 0.011 0.000 2.512 151 I HA 0.625 4.797 4.170 0.003 0.000 0.287 151 I C -0.712 175.406 176.117 0.000 0.000 1.069 151 I CA -1.018 60.277 61.300 -0.008 0.000 1.056 151 I CB 1.794 39.776 38.000 -0.030 0.000 1.229 151 I HN 0.466 nan 8.210 nan 0.000 0.429 152 V N 7.637 127.544 119.914 -0.011 0.000 2.465 152 V HA 0.266 4.388 4.120 0.003 0.000 0.279 152 V C -0.086 176.010 176.094 0.004 0.000 1.045 152 V CA -0.614 61.683 62.300 -0.005 0.000 0.938 152 V CB 1.352 33.160 31.823 -0.026 0.000 0.986 152 V HN 0.569 nan 8.190 nan 0.000 0.467 153 L N 5.411 126.641 121.223 0.012 0.000 2.268 153 L HA 0.497 4.839 4.340 0.003 0.000 0.289 153 L C -0.253 176.623 176.870 0.011 0.000 1.064 153 L CA 0.511 55.356 54.840 0.009 0.000 0.824 153 L CB 0.474 42.534 42.059 0.003 0.000 1.202 153 L HN 0.734 nan 8.230 nan 0.000 0.433 154 D N 2.949 123.363 120.400 0.023 0.000 2.248 154 D HA 0.542 5.184 4.640 0.003 0.000 0.246 154 D C -1.379 174.936 176.300 0.025 0.000 1.027 154 D CA -0.093 53.923 54.000 0.027 0.000 0.853 154 D CB 1.976 42.800 40.800 0.041 0.000 1.243 154 D HN 0.476 nan 8.370 nan 0.000 0.462 155 S N 2.438 118.142 115.700 0.006 0.000 2.461 155 S HA 0.543 5.014 4.470 0.003 0.000 0.245 155 S C -0.236 174.353 174.600 -0.019 0.000 1.039 155 S CA -0.322 57.868 58.200 -0.016 0.000 1.077 155 S CB 0.209 63.393 63.200 -0.026 0.000 1.171 155 S HN 0.541 nan 8.310 nan 0.000 0.433 156 G N 2.356 111.142 108.800 -0.023 0.000 3.134 156 G HA2 0.330 4.292 3.960 0.003 0.000 0.158 156 G HA3 0.330 4.292 3.960 0.003 0.000 0.158 156 G C 0.328 175.199 174.900 -0.049 0.000 1.334 156 G CA 0.198 45.276 45.100 -0.036 0.000 1.001 156 G HN 0.606 nan 8.290 nan 0.000 0.600 157 D N -1.266 119.096 120.400 -0.064 0.000 2.213 157 D HA 0.097 4.739 4.640 0.003 0.000 0.205 157 D C 2.167 178.403 176.300 -0.107 0.000 0.961 157 D CA 1.632 55.584 54.000 -0.080 0.000 0.853 157 D CB -0.148 40.599 40.800 -0.088 0.000 0.967 157 D HN 0.354 nan 8.370 nan 0.000 0.496 158 G N -0.792 107.938 108.800 -0.116 0.000 2.781 158 G HA2 0.317 4.279 3.960 0.003 0.000 0.208 158 G HA3 0.317 4.279 3.960 0.003 0.000 0.208 158 G C -0.156 174.703 174.900 -0.069 0.000 1.099 158 G CA 0.201 45.202 45.100 -0.165 0.000 0.776 158 G HN 0.204 nan 8.290 nan 0.000 0.532 159 V N 0.212 120.098 119.914 -0.046 0.000 3.077 159 V HA 0.665 4.787 4.120 0.003 0.000 0.299 159 V C -1.616 174.397 176.094 -0.136 0.000 1.276 159 V CA -0.597 61.665 62.300 -0.064 0.000 0.993 159 V CB 2.371 34.174 31.823 -0.033 0.000 1.076 159 V HN 0.060 nan 8.190 nan 0.000 0.434 160 S N 3.964 119.519 115.700 -0.242 0.000 2.552 160 S HA 0.712 5.184 4.470 0.003 0.000 0.314 160 S C -1.158 173.227 174.600 -0.358 0.000 1.099 160 S CA -0.388 57.685 58.200 -0.213 0.000 1.070 160 S CB 1.108 64.221 63.200 -0.145 0.000 0.998 160 S HN 0.851 nan 8.310 nan 0.000 0.474 161 H N 0.938 119.985 119.070 -0.038 0.000 2.524 161 H HA 0.556 5.114 4.556 0.003 0.000 0.353 161 H C 0.081 175.381 175.328 -0.047 0.000 1.136 161 H CA -0.620 55.404 56.048 -0.041 0.000 1.193 161 H CB 1.461 31.203 29.762 -0.033 0.000 1.558 161 H HN 0.548 nan 8.280 nan 0.000 0.515 162 T N 0.316 114.915 114.554 0.074 0.000 2.770 162 T HA 0.543 4.895 4.350 0.003 0.000 0.283 162 T C -0.666 174.039 174.700 0.008 0.000 0.988 162 T CA -0.835 61.277 62.100 0.020 0.000 0.957 162 T CB 0.497 69.354 68.868 -0.017 0.000 0.930 162 T HN 0.264 nan 8.240 nan 0.000 0.443 163 V N 5.138 125.046 119.914 -0.010 0.000 2.385 163 V HA 0.362 4.484 4.120 0.003 0.000 0.277 163 V C -2.637 173.429 176.094 -0.047 0.000 1.012 163 V CA -2.055 60.223 62.300 -0.037 0.000 0.832 163 V CB 1.297 33.093 31.823 -0.046 0.000 1.028 163 V HN 0.731 nan 8.190 nan 0.000 0.436 164 P HA 0.330 nan 4.420 nan 0.000 0.267 164 P C -0.600 176.690 177.300 -0.016 0.000 1.209 164 P CA 0.423 63.488 63.100 -0.058 0.000 0.763 164 P CB 0.540 32.170 31.700 -0.115 0.000 0.816 165 I N 3.932 124.520 120.570 0.031 0.000 2.545 165 I HA 0.424 4.596 4.170 0.003 0.000 0.292 165 I C -0.944 175.282 176.117 0.181 0.000 1.040 165 I CA -0.879 60.467 61.300 0.077 0.000 1.068 165 I CB 2.006 40.012 38.000 0.011 0.000 1.251 165 I HN 0.258 nan 8.210 nan 0.000 0.424 166 Y N 5.378 125.722 120.300 0.074 0.000 2.331 166 Y HA 0.311 4.863 4.550 0.003 0.000 0.326 166 Y C -0.267 175.738 175.900 0.175 0.000 1.020 166 Y CA -0.823 57.331 58.100 0.090 0.000 1.136 166 Y CB 1.043 39.538 38.460 0.060 0.000 1.157 166 Y HN 0.659 nan 8.280 nan 0.000 0.444 167 E N 3.939 124.010 120.200 -0.215 0.000 2.389 167 E HA -0.233 4.119 4.350 0.003 0.000 0.243 167 E C 1.078 177.764 176.600 0.144 0.000 1.154 167 E CA 1.281 57.620 56.400 -0.101 0.000 0.723 167 E CB -1.662 27.903 29.700 -0.225 0.000 1.261 167 E HN 1.414 nan 8.360 nan 0.000 0.390 168 G N -0.766 108.102 108.800 0.113 0.000 2.168 168 G HA2 -0.375 3.587 3.960 0.003 0.000 0.263 168 G HA3 -0.375 3.587 3.960 0.003 0.000 0.263 168 G C -0.144 174.692 174.900 -0.108 0.000 0.977 168 G CA 0.777 45.927 45.100 0.083 0.000 0.659 168 G HN 0.321 nan 8.290 nan 0.000 0.533 169 Y N 1.106 121.456 120.300 0.084 0.000 2.478 169 Y HA 0.648 5.199 4.550 0.003 0.000 0.329 169 Y C 0.860 176.807 175.900 0.079 0.000 0.967 169 Y CA -0.588 57.567 58.100 0.092 0.000 1.255 169 Y CB 1.075 39.593 38.460 0.096 0.000 1.103 169 Y HN 0.479 nan 8.280 nan 0.000 0.497 170 A N 4.195 127.096 122.820 0.134 0.000 2.555 170 A HA 0.286 4.608 4.320 0.003 0.000 0.233 170 A C -0.300 177.334 177.584 0.084 0.000 1.060 170 A CA -0.048 52.029 52.037 0.066 0.000 0.759 170 A CB 0.068 19.073 19.000 0.008 0.000 0.995 170 A HN 0.833 nan 8.150 nan 0.000 0.506 171 L N 3.795 125.018 121.223 0.001 0.000 2.297 171 L HA 0.259 4.601 4.340 0.003 0.000 0.277 171 L C -1.812 174.980 176.870 -0.130 0.000 1.040 171 L CA -1.637 53.166 54.840 -0.061 0.000 0.867 171 L CB 1.445 43.395 42.059 -0.182 0.000 1.244 171 L HN 0.505 nan 8.230 nan 0.000 0.433 172 P HA -0.227 nan 4.420 nan 0.000 0.217 172 P C 1.401 178.703 177.300 0.002 0.000 1.148 172 P CA 1.397 64.500 63.100 0.006 0.000 0.834 172 P CB -0.079 31.656 31.700 0.060 0.000 0.783 173 H N -1.535 117.531 119.070 -0.007 0.000 2.524 173 H HA 0.222 4.780 4.556 0.003 0.000 0.282 173 H C 1.173 176.485 175.328 -0.028 0.000 1.016 173 H CA 1.274 57.311 56.048 -0.019 0.000 1.270 173 H CB -0.289 29.456 29.762 -0.028 0.000 1.394 173 H HN 0.067 nan 8.280 nan 0.000 0.568 174 A N 1.124 123.681 122.820 -0.439 0.000 2.390 174 A HA 0.308 4.630 4.320 0.003 0.000 0.232 174 A C 0.921 178.404 177.584 -0.168 0.000 1.233 174 A CA -0.512 51.317 52.037 -0.348 0.000 0.907 174 A CB 0.108 18.800 19.000 -0.514 0.000 0.967 174 A HN 0.208 nan 8.150 nan 0.000 0.512 175 I N 1.032 121.535 120.570 -0.112 0.000 2.575 175 I HA 0.229 4.401 4.170 0.003 0.000 0.285 175 I C -0.531 175.582 176.117 -0.008 0.000 1.085 175 I CA 0.220 61.493 61.300 -0.045 0.000 1.403 175 I CB 1.095 39.079 38.000 -0.026 0.000 1.409 175 I HN 0.116 nan 8.210 nan 0.000 0.557 176 L N 6.504 127.738 121.223 0.019 0.000 2.409 176 L HA 0.528 4.870 4.340 0.003 0.000 0.272 176 L C -0.328 176.563 176.870 0.034 0.000 0.980 176 L CA -0.662 54.184 54.840 0.009 0.000 0.826 176 L CB 2.019 44.058 42.059 -0.033 0.000 1.268 176 L HN 0.571 nan 8.230 nan 0.000 0.407 177 R N 3.175 123.676 120.500 0.001 0.000 2.407 177 R HA 0.765 5.107 4.340 0.003 0.000 0.303 177 R C -1.671 174.527 176.300 -0.170 0.000 0.981 177 R CA -0.622 55.388 56.100 -0.150 0.000 0.905 177 R CB 1.748 32.011 30.300 -0.063 0.000 1.099 177 R HN 0.532 nan 8.270 nan 0.000 0.459 178 L N 3.224 124.306 121.223 -0.234 0.000 2.464 178 L HA 0.378 4.720 4.340 0.003 0.000 0.266 178 L C -1.394 175.373 176.870 -0.172 0.000 0.965 178 L CA -0.350 54.387 54.840 -0.172 0.000 0.833 178 L CB 2.300 44.269 42.059 -0.150 0.000 1.296 178 L HN 0.630 nan 8.230 nan 0.000 0.405 179 D N 5.879 126.202 120.400 -0.129 0.000 3.134 179 D HA 0.258 4.900 4.640 0.003 0.000 0.248 179 D C -0.568 175.705 176.300 -0.045 0.000 1.273 179 D CA 0.537 54.501 54.000 -0.060 0.000 0.904 179 D CB 0.207 40.964 40.800 -0.073 0.000 1.089 179 D HN 0.342 nan 8.370 nan 0.000 0.478 180 L N 0.798 121.971 121.223 -0.083 0.000 2.349 180 L HA 0.694 5.036 4.340 0.003 0.000 0.278 180 L C -0.712 176.111 176.870 -0.078 0.000 0.996 180 L CA -0.285 54.504 54.840 -0.085 0.000 0.825 180 L CB 1.294 43.282 42.059 -0.119 0.000 1.243 180 L HN 0.142 nan 8.230 nan 0.000 0.412 181 A N 2.688 125.475 122.820 -0.055 0.000 2.467 181 A HA 0.548 4.869 4.320 0.003 0.000 0.301 181 A C 0.596 178.168 177.584 -0.020 0.000 1.126 181 A CA 0.051 52.065 52.037 -0.039 0.000 0.632 181 A CB 0.152 19.121 19.000 -0.051 0.000 1.331 181 A HN 0.757 nan 8.150 nan 0.000 0.482 182 G N 0.128 108.922 108.800 -0.010 0.000 2.681 182 G HA2 -0.341 3.621 3.960 0.003 0.000 0.220 182 G HA3 -0.341 3.621 3.960 0.003 0.000 0.220 182 G C 1.451 176.343 174.900 -0.013 0.000 1.210 182 G CA 2.028 47.132 45.100 0.005 0.000 0.783 182 G HN 1.060 nan 8.290 nan 0.000 0.609 183 R N 0.672 121.138 120.500 -0.057 0.000 2.127 183 R HA -0.097 4.245 4.340 0.003 0.000 0.238 183 R C 2.123 178.397 176.300 -0.044 0.000 1.134 183 R CA 2.056 58.111 56.100 -0.075 0.000 0.975 183 R CB -0.312 29.904 30.300 -0.141 0.000 0.865 183 R HN 0.469 nan 8.270 nan 0.000 0.447 184 D N 0.207 120.588 120.400 -0.032 0.000 2.183 184 D HA -0.132 4.509 4.640 0.003 0.000 0.203 184 D C 1.961 178.284 176.300 0.038 0.000 0.969 184 D CA 0.982 54.978 54.000 -0.008 0.000 0.842 184 D CB 0.024 40.809 40.800 -0.026 0.000 0.957 184 D HN 0.334 nan 8.370 nan 0.000 0.484 185 L N 1.054 122.300 121.223 0.039 0.000 2.027 185 L HA -0.130 4.211 4.340 0.003 0.000 0.206 185 L C 2.651 179.570 176.870 0.081 0.000 1.074 185 L CA 1.119 56.013 54.840 0.089 0.000 0.745 185 L CB -0.880 41.231 42.059 0.087 0.000 0.898 185 L HN 0.003 nan 8.230 nan 0.000 0.433 186 T N -0.774 113.797 114.554 0.029 0.000 2.665 186 T HA -0.225 4.127 4.350 0.003 0.000 0.268 186 T C 1.473 176.149 174.700 -0.039 0.000 1.035 186 T CA 1.715 63.799 62.100 -0.026 0.000 1.151 186 T CB -0.302 68.540 68.868 -0.043 0.000 0.862 186 T HN 0.314 nan 8.240 nan 0.000 0.438 187 D N -0.286 120.113 120.400 -0.002 0.000 2.178 187 D HA -0.054 4.588 4.640 0.003 0.000 0.202 187 D C 1.680 178.014 176.300 0.058 0.000 0.974 187 D CA 0.806 54.812 54.000 0.011 0.000 0.841 187 D CB -0.239 40.575 40.800 0.024 0.000 0.953 187 D HN 0.415 nan 8.370 nan 0.000 0.478 188 Y N 0.808 121.077 120.300 -0.051 0.000 2.337 188 Y HA -0.032 4.520 4.550 0.002 0.000 0.293 188 Y C 1.967 177.830 175.900 -0.061 0.000 1.123 188 Y CA 0.442 58.518 58.100 -0.039 0.000 1.201 188 Y CB -0.202 38.249 38.460 -0.015 0.000 1.011 188 Y HN -0.126 nan 8.280 nan 0.000 0.545 189 L N -0.201 120.936 121.223 -0.144 0.000 2.072 189 L HA -0.175 4.167 4.340 0.003 0.000 0.205 189 L C 2.285 178.986 176.870 -0.282 0.000 1.079 189 L CA 1.705 56.393 54.840 -0.254 0.000 0.752 189 L CB -0.741 41.202 42.059 -0.194 0.000 0.906 189 L HN 0.232 nan 8.230 nan 0.000 0.436 190 M N -0.734 118.720 119.600 -0.244 0.000 2.073 190 M HA -0.311 4.171 4.480 0.003 0.000 0.258 190 M C 2.370 178.596 176.300 -0.124 0.000 1.070 190 M CA 2.120 57.285 55.300 -0.225 0.000 1.103 190 M CB -0.511 32.002 32.600 -0.146 0.000 1.321 190 M HN 0.228 nan 8.290 nan 0.000 0.405 191 K N 1.046 121.375 120.400 -0.119 0.000 2.009 191 K HA -0.206 4.116 4.320 0.003 0.000 0.210 191 K C 1.758 178.273 176.600 -0.142 0.000 1.049 191 K CA 2.036 58.269 56.287 -0.090 0.000 0.929 191 K CB -0.418 32.052 32.500 -0.051 0.000 0.714 191 K HN 0.562 nan 8.250 nan 0.000 0.440 192 I N -1.538 118.853 120.570 -0.298 0.000 2.761 192 I HA -0.132 4.040 4.170 0.003 0.000 0.261 192 I C 1.815 177.848 176.117 -0.141 0.000 1.198 192 I CA 0.849 61.979 61.300 -0.283 0.000 1.482 192 I CB -0.159 37.557 38.000 -0.474 0.000 1.100 192 I HN 0.057 nan 8.210 nan 0.000 0.445 193 L N 0.943 122.103 121.223 -0.105 0.000 2.217 193 L HA -0.063 4.279 4.340 0.003 0.000 0.211 193 L C 2.410 179.407 176.870 0.213 0.000 1.107 193 L CA 1.241 56.111 54.840 0.050 0.000 0.783 193 L CB -0.577 41.458 42.059 -0.039 0.000 0.919 193 L HN 0.310 nan 8.230 nan 0.000 0.442 194 T N -1.200 113.432 114.554 0.129 0.000 2.978 194 T HA -0.106 4.246 4.350 0.003 0.000 0.262 194 T C 1.615 176.355 174.700 0.067 0.000 1.063 194 T CA 0.702 62.891 62.100 0.148 0.000 1.140 194 T CB 0.025 68.965 68.868 0.119 0.000 0.886 194 T HN 0.315 nan 8.240 nan 0.000 0.470 195 E N 0.649 120.861 120.200 0.020 0.000 2.333 195 E HA -0.067 4.285 4.350 0.003 0.000 0.198 195 E C 2.102 178.700 176.600 -0.004 0.000 1.007 195 E CA 0.479 56.874 56.400 -0.008 0.000 0.845 195 E CB 0.057 29.732 29.700 -0.042 0.000 0.766 195 E HN 0.015 nan 8.360 nan 0.000 0.507 196 R N -0.729 119.791 120.500 0.033 0.000 2.310 196 R HA 0.036 4.377 4.340 0.003 0.000 0.202 196 R C 0.982 177.246 176.300 -0.061 0.000 0.933 196 R CA 0.976 57.092 56.100 0.026 0.000 1.054 196 R CB 0.100 30.479 30.300 0.131 0.000 0.985 196 R HN 0.229 nan 8.270 nan 0.000 0.489 197 G N -1.563 107.206 108.800 -0.052 0.000 2.561 197 G HA2 -0.279 3.683 3.960 0.003 0.000 0.203 197 G HA3 -0.279 3.683 3.960 0.003 0.000 0.203 197 G C -0.201 174.624 174.900 -0.125 0.000 1.101 197 G CA -0.108 44.907 45.100 -0.142 0.000 0.711 197 G HN 0.219 nan 8.290 nan 0.000 0.511 198 Y N 1.665 121.971 120.300 0.010 0.000 2.741 198 Y HA 0.424 4.975 4.550 0.003 0.000 0.351 198 Y C 1.179 177.054 175.900 -0.043 0.000 1.274 198 Y CA 1.437 59.525 58.100 -0.019 0.000 1.482 198 Y CB 0.486 39.024 38.460 0.130 0.000 1.357 198 Y HN 0.281 nan 8.280 nan 0.000 0.657 199 S N 1.033 116.700 115.700 -0.055 0.000 2.547 199 S HA 0.686 5.158 4.470 0.003 0.000 0.281 199 S C -1.607 172.749 174.600 -0.407 0.000 1.118 199 S CA -0.678 57.469 58.200 -0.088 0.000 0.947 199 S CB 0.241 63.397 63.200 -0.074 0.000 1.053 199 S HN 0.395 nan 8.310 nan 0.000 0.482 200 F N 2.831 122.796 119.950 0.025 0.000 2.769 200 F HA 0.241 4.770 4.527 0.003 0.000 0.358 200 F C 1.387 177.189 175.800 0.004 0.000 1.285 200 F CA -0.704 57.299 58.000 0.005 0.000 1.199 200 F CB 0.645 39.633 39.000 -0.020 0.000 1.558 200 F HN 0.577 nan 8.300 nan 0.000 0.583 201 T N -2.453 112.163 114.554 0.102 0.000 2.558 201 T HA -0.082 4.270 4.350 0.003 0.000 0.247 201 T C 1.307 176.056 174.700 0.081 0.000 1.146 201 T CA 1.034 63.178 62.100 0.073 0.000 1.289 201 T CB -0.754 68.134 68.868 0.034 0.000 0.905 201 T HN 0.498 nan 8.240 nan 0.000 0.397 202 T N 1.609 116.201 114.554 0.062 0.000 2.848 202 T HA 0.016 4.367 4.350 0.003 0.000 0.340 202 T C 1.432 176.177 174.700 0.074 0.000 1.091 202 T CA 0.671 62.806 62.100 0.058 0.000 1.123 202 T CB 0.151 69.046 68.868 0.046 0.000 1.042 202 T HN 0.634 nan 8.240 nan 0.000 0.544 203 T N -1.417 113.172 114.554 0.057 0.000 3.067 203 T HA 0.008 4.359 4.350 0.003 0.000 0.261 203 T C 1.488 176.222 174.700 0.056 0.000 1.110 203 T CA 0.708 62.841 62.100 0.055 0.000 1.113 203 T CB -0.344 68.554 68.868 0.049 0.000 0.917 203 T HN 0.848 nan 8.240 nan 0.000 0.499 204 E N 2.114 122.348 120.200 0.056 0.000 2.107 204 E HA -0.058 4.294 4.350 0.003 0.000 0.191 204 E C 2.022 178.673 176.600 0.085 0.000 0.982 204 E CA 1.040 57.475 56.400 0.058 0.000 0.809 204 E CB -0.468 29.261 29.700 0.048 0.000 0.756 204 E HN 0.594 nan 8.360 nan 0.000 0.459 205 E N 0.769 121.039 120.200 0.118 0.000 2.072 205 E HA -0.165 4.187 4.350 0.003 0.000 0.191 205 E C 2.195 178.925 176.600 0.216 0.000 0.985 205 E CA 0.981 57.515 56.400 0.224 0.000 0.801 205 E CB -0.180 29.678 29.700 0.263 0.000 0.750 205 E HN 0.280 nan 8.360 nan 0.000 0.452 206 R N 1.328 121.901 120.500 0.121 0.000 2.103 206 R HA -0.201 4.141 4.340 0.003 0.000 0.242 206 R C 1.705 177.987 176.300 -0.029 0.000 1.142 206 R CA 1.460 57.566 56.100 0.010 0.000 0.960 206 R CB -0.083 30.228 30.300 0.019 0.000 0.858 206 R HN -0.015 nan 8.270 nan 0.000 0.439 207 E N 0.613 120.821 120.200 0.013 0.000 2.333 207 E HA -0.166 4.186 4.350 0.003 0.000 0.200 207 E C 1.818 178.409 176.600 -0.015 0.000 1.010 207 E CA 0.948 57.352 56.400 0.007 0.000 0.841 207 E CB -0.139 29.581 29.700 0.033 0.000 0.757 207 E HN 0.530 nan 8.360 nan 0.000 0.508 208 I N -0.760 119.793 120.570 -0.029 0.000 2.296 208 I HA -0.183 3.989 4.170 0.003 0.000 0.242 208 I C 2.172 178.129 176.117 -0.266 0.000 1.087 208 I CA 0.309 61.559 61.300 -0.084 0.000 1.393 208 I CB -0.020 37.989 38.000 0.016 0.000 1.093 208 I HN -0.106 nan 8.210 nan 0.000 0.421 209 V N 1.198 120.894 119.914 -0.362 0.000 2.453 209 V HA -0.344 3.778 4.120 0.003 0.000 0.252 209 V C 2.601 178.531 176.094 -0.272 0.000 1.068 209 V CA 1.996 64.014 62.300 -0.470 0.000 1.070 209 V CB -0.854 30.606 31.823 -0.605 0.000 0.664 209 V HN 0.406 nan 8.190 nan 0.000 0.461 210 R N -0.075 120.321 120.500 -0.175 0.000 2.073 210 R HA -0.217 4.125 4.340 0.003 0.000 0.234 210 R C 2.139 178.396 176.300 -0.073 0.000 1.134 210 R CA 2.269 58.313 56.100 -0.094 0.000 0.952 210 R CB -0.384 29.883 30.300 -0.056 0.000 0.850 210 R HN 0.592 nan 8.270 nan 0.000 0.433 211 D N 0.150 120.506 120.400 -0.074 0.000 2.097 211 D HA -0.120 4.522 4.640 0.003 0.000 0.197 211 D C 1.969 178.251 176.300 -0.029 0.000 0.984 211 D CA 1.429 55.423 54.000 -0.009 0.000 0.826 211 D CB -0.050 40.796 40.800 0.077 0.000 0.973 211 D HN 0.278 nan 8.370 nan 0.000 0.460 212 I N 0.461 120.895 120.570 -0.227 0.000 2.151 212 I HA -0.295 3.877 4.170 0.003 0.000 0.243 212 I C 2.544 178.624 176.117 -0.061 0.000 1.080 212 I CA 1.253 62.407 61.300 -0.245 0.000 1.339 212 I CB -0.487 37.221 38.000 -0.486 0.000 1.039 212 I HN 0.110 nan 8.210 nan 0.000 0.409 213 K N 1.429 121.789 120.400 -0.065 0.000 2.044 213 K HA -0.259 4.063 4.320 0.003 0.000 0.210 213 K C 1.903 178.571 176.600 0.114 0.000 1.049 213 K CA 2.100 58.418 56.287 0.052 0.000 0.927 213 K CB -0.117 32.414 32.500 0.052 0.000 0.713 213 K HN 0.397 nan 8.250 nan 0.000 0.443 214 E N -0.287 119.930 120.200 0.029 0.000 2.216 214 E HA -0.087 4.264 4.350 0.003 0.000 0.192 214 E C 2.029 178.645 176.600 0.027 0.000 0.988 214 E CA 0.521 56.906 56.400 -0.024 0.000 0.834 214 E CB 0.230 29.901 29.700 -0.048 0.000 0.772 214 E HN 0.178 nan 8.360 nan 0.000 0.479 215 K N 0.209 120.656 120.400 0.079 0.000 2.116 215 K HA 0.023 4.345 4.320 0.003 0.000 0.203 215 K C 1.913 178.594 176.600 0.135 0.000 1.052 215 K CA 0.854 57.210 56.287 0.115 0.000 0.952 215 K CB 0.285 32.900 32.500 0.191 0.000 0.729 215 K HN 0.180 nan 8.250 nan 0.000 0.446 216 L N -0.887 120.432 121.223 0.159 0.000 2.758 216 L HA 0.151 4.492 4.340 0.003 0.000 0.234 216 L C 0.815 177.853 176.870 0.281 0.000 1.049 216 L CA -0.247 54.710 54.840 0.196 0.000 0.908 216 L CB 0.289 42.451 42.059 0.173 0.000 1.362 216 L HN -0.102 nan 8.230 nan 0.000 0.499 217 C N 1.067 120.527 119.300 0.267 0.000 2.741 217 C HA 0.148 4.609 4.460 0.003 0.000 0.403 217 C C 0.212 175.470 174.990 0.447 0.000 1.282 217 C CA -0.056 59.135 59.018 0.289 0.000 2.053 217 C CB -0.902 26.995 27.740 0.262 0.000 2.731 217 C HN 0.411 nan 8.230 nan 0.000 0.680 218 Y N -1.964 118.484 120.300 0.247 0.000 2.764 218 Y HA 0.690 5.242 4.550 0.003 0.000 0.331 218 Y C -1.258 174.731 175.900 0.149 0.000 1.280 218 Y CA -1.378 56.858 58.100 0.226 0.000 1.065 218 Y CB 0.614 39.170 38.460 0.160 0.000 1.319 218 Y HN 0.245 nan 8.280 nan 0.000 0.453 219 V N 2.495 122.526 119.914 0.195 0.000 2.357 219 V HA 0.732 4.854 4.120 0.003 0.000 0.284 219 V C 0.256 176.394 176.094 0.074 0.000 1.018 219 V CA -0.472 61.840 62.300 0.021 0.000 0.841 219 V CB 0.664 32.514 31.823 0.045 0.000 0.991 219 V HN 1.033 nan 8.190 nan 0.000 0.437 220 A N 4.258 127.045 122.820 -0.056 0.000 2.462 220 A HA 0.384 4.706 4.320 0.003 0.000 0.243 220 A C 0.941 178.470 177.584 -0.091 0.000 1.076 220 A CA -0.141 51.861 52.037 -0.058 0.000 0.773 220 A CB 0.318 19.160 19.000 -0.264 0.000 1.010 220 A HN 0.820 nan 8.150 nan 0.000 0.493 221 L N 0.800 121.980 121.223 -0.072 0.000 2.005 221 L HA 0.048 4.390 4.340 0.003 0.000 0.207 221 L C 0.491 177.298 176.870 -0.105 0.000 1.072 221 L CA 2.195 56.979 54.840 -0.093 0.000 0.744 221 L CB -0.244 41.776 42.059 -0.065 0.000 0.895 221 L HN 0.772 nan 8.230 nan 0.000 0.433 222 D N -1.742 118.604 120.400 -0.090 0.000 2.454 222 D HA 0.064 4.706 4.640 0.003 0.000 0.247 222 D C 0.712 176.988 176.300 -0.040 0.000 1.129 222 D CA -0.420 53.545 54.000 -0.058 0.000 0.877 222 D CB 0.475 41.238 40.800 -0.061 0.000 1.082 222 D HN 0.090 nan 8.370 nan 0.000 0.537 223 F N 3.168 123.050 119.950 -0.113 0.000 2.161 223 F HA -0.106 4.422 4.527 0.002 0.000 0.300 223 F C 1.830 177.655 175.800 0.041 0.000 1.089 223 F CA 1.509 59.489 58.000 -0.035 0.000 1.282 223 F CB 0.361 39.369 39.000 0.013 0.000 1.010 223 F HN 0.402 nan 8.300 nan 0.000 0.485 224 E N 0.092 120.258 120.200 -0.056 0.000 2.028 224 E HA -0.255 4.097 4.350 0.003 0.000 0.190 224 E C 2.203 178.715 176.600 -0.147 0.000 0.984 224 E CA 1.184 57.506 56.400 -0.129 0.000 0.800 224 E CB -0.409 29.297 29.700 0.010 0.000 0.758 224 E HN 0.499 nan 8.360 nan 0.000 0.448 225 Q N 1.099 120.838 119.800 -0.102 0.000 2.156 225 Q HA -0.247 4.095 4.340 0.003 0.000 0.211 225 Q C 1.870 177.785 176.000 -0.141 0.000 0.995 225 Q CA 2.334 58.078 55.803 -0.099 0.000 0.877 225 Q CB -0.145 28.543 28.738 -0.083 0.000 0.920 225 Q HN 0.112 nan 8.270 nan 0.000 0.416 226 E N -1.081 118.976 120.200 -0.240 0.000 2.047 226 E HA -0.124 4.227 4.350 0.003 0.000 0.191 226 E C 1.780 178.295 176.600 -0.142 0.000 0.987 226 E CA 1.517 57.697 56.400 -0.368 0.000 0.799 226 E CB -0.074 29.098 29.700 -0.879 0.000 0.752 226 E HN 0.368 nan 8.360 nan 0.000 0.449 227 M N -0.028 119.510 119.600 -0.103 0.000 2.108 227 M HA -0.138 4.344 4.480 0.003 0.000 0.261 227 M C 2.291 178.584 176.300 -0.013 0.000 1.066 227 M CA 1.553 56.858 55.300 0.009 0.000 1.107 227 M CB -1.096 31.356 32.600 -0.247 0.000 1.356 227 M HN 0.215 nan 8.290 nan 0.000 0.406 228 A N 0.194 122.979 122.820 -0.058 0.000 1.851 228 A HA -0.185 4.137 4.320 0.003 0.000 0.216 228 A C 2.288 179.863 177.584 -0.015 0.000 1.195 228 A CA 2.614 54.630 52.037 -0.036 0.000 0.622 228 A CB -1.320 17.653 19.000 -0.045 0.000 0.831 228 A HN 0.488 nan 8.150 nan 0.000 0.444 229 T N 0.277 114.817 114.554 -0.022 0.000 2.699 229 T HA -0.078 4.274 4.350 0.003 0.000 0.268 229 T C 2.048 176.766 174.700 0.030 0.000 1.036 229 T CA 1.798 63.894 62.100 -0.007 0.000 1.147 229 T CB -0.406 68.445 68.868 -0.028 0.000 0.862 229 T HN 0.627 nan 8.240 nan 0.000 0.446 230 A N 0.706 123.569 122.820 0.071 0.000 2.072 230 A HA 0.486 4.808 4.320 0.003 0.000 0.216 230 A C 2.511 180.129 177.584 0.056 0.000 1.156 230 A CA 1.195 53.292 52.037 0.101 0.000 0.701 230 A CB -0.630 18.492 19.000 0.203 0.000 0.816 230 A HN 0.482 nan 8.150 nan 0.000 0.458 231 A N 0.354 123.194 122.820 0.033 0.000 1.929 231 A HA -0.013 4.308 4.320 0.003 0.000 0.216 231 A C 2.452 180.043 177.584 0.011 0.000 1.176 231 A CA 1.930 53.976 52.037 0.014 0.000 0.628 231 A CB -0.699 18.302 19.000 0.002 0.000 0.816 231 A HN 0.882 nan 8.150 nan 0.000 0.444 232 S N -0.611 115.096 115.700 0.010 0.000 2.436 232 S HA 0.108 4.580 4.470 0.003 0.000 0.228 232 S C 0.970 175.576 174.600 0.010 0.000 1.014 232 S CA 0.972 59.176 58.200 0.007 0.000 0.950 232 S CB -0.448 62.752 63.200 0.001 0.000 0.784 232 S HN 1.096 nan 8.310 nan 0.000 0.504 233 S N 0.431 116.141 115.700 0.017 0.000 2.790 233 S HA 0.605 5.077 4.470 0.003 0.000 0.292 233 S C -0.157 174.462 174.600 0.031 0.000 1.197 233 S CA -0.070 58.142 58.200 0.020 0.000 0.851 233 S CB 1.049 64.258 63.200 0.015 0.000 1.217 233 S HN 0.624 nan 8.310 nan 0.000 0.526 234 S N -0.294 115.425 115.700 0.032 0.000 2.651 234 S HA 0.242 4.714 4.470 0.003 0.000 0.246 234 S C 1.168 175.796 174.600 0.045 0.000 1.039 234 S CA 0.272 58.498 58.200 0.044 0.000 1.013 234 S CB -0.399 62.824 63.200 0.039 0.000 0.861 234 S HN 1.100 nan 8.310 nan 0.000 0.485 235 S N 1.224 116.946 115.700 0.038 0.000 2.481 235 S HA 0.167 4.639 4.470 0.003 0.000 0.231 235 S C 1.272 175.894 174.600 0.038 0.000 0.996 235 S CA 0.178 58.394 58.200 0.027 0.000 0.942 235 S CB -0.619 62.588 63.200 0.011 0.000 0.768 235 S HN 0.592 nan 8.310 nan 0.000 0.520 236 L N 0.791 122.057 121.223 0.072 0.000 2.628 236 L HA 0.364 4.706 4.340 0.003 0.000 0.229 236 L C 0.641 177.597 176.870 0.143 0.000 1.137 236 L CA -0.014 54.894 54.840 0.113 0.000 0.909 236 L CB 0.001 42.176 42.059 0.193 0.000 1.137 236 L HN 0.299 nan 8.230 nan 0.000 0.470 237 E N 1.165 121.429 120.200 0.106 0.000 2.349 237 E HA 0.297 4.648 4.350 0.003 0.000 0.265 237 E C -0.400 176.257 176.600 0.095 0.000 1.064 237 E CA -0.169 56.294 56.400 0.105 0.000 0.886 237 E CB 1.086 30.836 29.700 0.084 0.000 1.036 237 E HN -0.031 nan 8.360 nan 0.000 0.413 238 K N 1.002 121.464 120.400 0.104 0.000 2.508 238 K HA 0.392 4.714 4.320 0.003 0.000 0.260 238 K C -0.995 175.668 176.600 0.104 0.000 0.949 238 K CA -0.750 55.595 56.287 0.096 0.000 0.834 238 K CB 2.213 34.778 32.500 0.109 0.000 1.365 238 K HN 0.271 nan 8.250 nan 0.000 0.437 239 S N 0.971 116.727 115.700 0.092 0.000 2.541 239 S HA 0.357 4.829 4.470 0.003 0.000 0.283 239 S C -1.225 173.453 174.600 0.130 0.000 1.196 239 S CA -0.532 57.730 58.200 0.104 0.000 1.062 239 S CB 0.369 63.612 63.200 0.072 0.000 1.009 239 S HN 0.481 nan 8.310 nan 0.000 0.502 240 Y N 2.750 123.065 120.300 0.025 0.000 2.356 240 Y HA 0.316 4.868 4.550 0.003 0.000 0.334 240 Y C 0.043 175.958 175.900 0.024 0.000 0.958 240 Y CA -0.620 57.491 58.100 0.018 0.000 1.196 240 Y CB 0.618 39.080 38.460 0.003 0.000 1.137 240 Y HN 0.671 nan 8.280 nan 0.000 0.485 241 E N 7.076 127.141 120.200 -0.226 0.000 2.129 241 E HA 0.232 4.583 4.350 0.003 0.000 0.283 241 E C -1.159 175.340 176.600 -0.167 0.000 1.080 241 E CA -0.386 55.935 56.400 -0.132 0.000 0.867 241 E CB 0.493 30.117 29.700 -0.127 0.000 1.056 241 E HN 0.764 nan 8.360 nan 0.000 0.404 242 L N 5.395 126.655 121.223 0.061 0.000 2.426 242 L HA 0.071 4.413 4.340 0.003 0.000 0.271 242 L C 1.690 178.594 176.870 0.057 0.000 1.169 242 L CA -0.085 54.845 54.840 0.149 0.000 0.836 242 L CB 0.767 42.939 42.059 0.189 0.000 1.112 242 L HN 0.668 nan 8.230 nan 0.000 0.465 243 K N 0.687 121.128 120.400 0.068 0.000 2.293 243 K HA -0.235 4.087 4.320 0.003 0.000 0.204 243 K C 0.891 177.506 176.600 0.024 0.000 1.045 243 K CA 1.867 58.172 56.287 0.030 0.000 0.933 243 K CB -0.413 32.113 32.500 0.042 0.000 0.736 243 K HN 0.784 nan 8.250 nan 0.000 0.463 244 D N -0.655 119.766 120.400 0.036 0.000 2.277 244 D HA 0.014 4.655 4.640 0.003 0.000 0.208 244 D C 1.416 177.728 176.300 0.020 0.000 0.962 244 D CA 1.034 55.049 54.000 0.026 0.000 0.865 244 D CB 0.405 41.221 40.800 0.027 0.000 0.939 244 D HN 0.375 nan 8.370 nan 0.000 0.510 245 G N -0.298 108.516 108.800 0.022 0.000 2.905 245 G HA2 -0.250 3.712 3.960 0.003 0.000 0.196 245 G HA3 -0.250 3.712 3.960 0.003 0.000 0.196 245 G C 0.008 174.924 174.900 0.027 0.000 1.044 245 G CA -0.070 45.040 45.100 0.016 0.000 0.778 245 G HN 0.532 nan 8.290 nan 0.000 0.474 246 Q N 1.440 121.265 119.800 0.042 0.000 2.269 246 Q HA 0.374 4.716 4.340 0.003 0.000 0.300 246 Q C -0.392 175.658 176.000 0.084 0.000 1.070 246 Q CA 0.217 56.056 55.803 0.061 0.000 0.957 246 Q CB 0.662 29.440 28.738 0.066 0.000 1.131 246 Q HN 0.247 nan 8.270 nan 0.000 0.377 247 V N 7.221 127.186 119.914 0.085 0.000 2.383 247 V HA 0.293 4.415 4.120 0.003 0.000 0.275 247 V C -0.005 176.179 176.094 0.149 0.000 1.036 247 V CA -0.497 61.864 62.300 0.101 0.000 0.889 247 V CB 1.059 32.922 31.823 0.067 0.000 0.985 247 V HN 0.733 nan 8.190 nan 0.000 0.459 248 I N 2.608 123.283 120.570 0.175 0.000 2.339 248 I HA 0.527 4.699 4.170 0.003 0.000 0.290 248 I C 0.268 176.476 176.117 0.152 0.000 0.994 248 I CA 0.050 61.455 61.300 0.176 0.000 1.191 248 I CB 1.592 39.577 38.000 -0.024 0.000 1.343 248 I HN 0.394 nan 8.210 nan 0.000 0.458 249 T N 7.984 122.658 114.554 0.200 0.000 2.834 249 T HA 0.397 4.749 4.350 0.003 0.000 0.298 249 T C -0.255 174.528 174.700 0.139 0.000 0.966 249 T CA 0.254 62.449 62.100 0.158 0.000 1.141 249 T CB 0.355 69.316 68.868 0.156 0.000 0.905 249 T HN 0.588 nan 8.240 nan 0.000 0.535 250 I N 2.489 123.117 120.570 0.096 0.000 2.545 250 I HA 0.685 4.857 4.170 0.003 0.000 0.292 250 I C 0.456 176.619 176.117 0.077 0.000 1.040 250 I CA -0.318 61.019 61.300 0.062 0.000 1.068 250 I CB 1.427 39.432 38.000 0.008 0.000 1.251 250 I HN 0.719 nan 8.210 nan 0.000 0.424 251 G N 4.160 112.991 108.800 0.052 0.000 3.110 251 G HA2 0.038 4.000 3.960 0.003 0.000 0.207 251 G HA3 0.038 4.000 3.960 0.003 0.000 0.207 251 G C 0.571 175.490 174.900 0.032 0.000 1.841 251 G CA 0.302 45.442 45.100 0.065 0.000 0.751 251 G HN 0.643 nan 8.290 nan 0.000 0.771 252 N N 1.016 119.678 118.700 -0.064 0.000 2.550 252 N HA -0.003 4.738 4.740 0.003 0.000 0.186 252 N C 1.372 176.514 175.510 -0.612 0.000 1.110 252 N CA 1.193 54.022 53.050 -0.368 0.000 0.912 252 N CB -0.068 38.242 38.487 -0.296 0.000 0.968 252 N HN 0.428 nan 8.380 nan 0.000 0.448 253 E N 0.966 120.986 120.200 -0.300 0.000 2.118 253 E HA -0.077 4.275 4.350 0.003 0.000 0.195 253 E C 1.867 178.315 176.600 -0.254 0.000 0.992 253 E CA 1.023 57.263 56.400 -0.266 0.000 0.804 253 E CB -0.161 29.438 29.700 -0.169 0.000 0.741 253 E HN 0.413 nan 8.360 nan 0.000 0.458 254 R N -0.409 119.997 120.500 -0.158 0.000 2.139 254 R HA -0.167 4.175 4.340 0.003 0.000 0.243 254 R C 1.558 177.770 176.300 -0.147 0.000 1.145 254 R CA 1.702 57.789 56.100 -0.021 0.000 0.976 254 R CB -0.292 30.148 30.300 0.233 0.000 0.866 254 R HN 0.397 nan 8.270 nan 0.000 0.449 255 F N -2.908 116.876 119.950 -0.276 0.000 2.706 255 F HA 0.405 4.933 4.527 0.002 0.000 0.313 255 F C 1.535 177.302 175.800 -0.055 0.000 1.096 255 F CA -0.714 57.035 58.000 -0.418 0.000 1.219 255 F CB 0.117 38.677 39.000 -0.733 0.000 1.051 255 F HN -0.336 nan 8.300 nan 0.000 0.568 256 R N -0.246 120.089 120.500 -0.276 0.000 2.173 256 R HA 0.013 4.355 4.340 0.003 0.000 0.208 256 R C 2.233 178.707 176.300 0.290 0.000 1.035 256 R CA 0.997 57.163 56.100 0.110 0.000 1.004 256 R CB -0.712 29.579 30.300 -0.016 0.000 0.917 256 R HN 0.563 nan 8.270 nan 0.000 0.462 257 C N 1.757 121.117 119.300 0.100 0.000 2.504 257 C HA -0.034 4.428 4.460 0.003 0.000 0.285 257 C C -0.558 174.456 174.990 0.040 0.000 1.225 257 C CA 0.912 60.034 59.018 0.174 0.000 1.755 257 C CB -0.851 26.894 27.740 0.007 0.000 2.065 257 C HN 0.287 nan 8.230 nan 0.000 0.452 258 P HA -0.055 nan 4.420 nan 0.000 0.234 258 P C 0.954 178.167 177.300 -0.145 0.000 1.167 258 P CA 1.435 64.311 63.100 -0.374 0.000 0.763 258 P CB -0.310 30.895 31.700 -0.825 0.000 0.835 259 E N 1.419 121.572 120.200 -0.077 0.000 2.204 259 E HA -0.129 4.223 4.350 0.003 0.000 0.195 259 E C 2.054 178.417 176.600 -0.396 0.000 0.990 259 E CA 1.268 57.552 56.400 -0.194 0.000 0.821 259 E CB -1.078 28.489 29.700 -0.222 0.000 0.750 259 E HN 0.128 nan 8.360 nan 0.000 0.477 260 A N 0.602 123.222 122.820 -0.334 0.000 1.948 260 A HA -0.192 4.130 4.320 0.003 0.000 0.220 260 A C 2.247 179.627 177.584 -0.340 0.000 1.177 260 A CA 1.527 53.287 52.037 -0.461 0.000 0.636 260 A CB -0.845 17.911 19.000 -0.407 0.000 0.815 260 A HN 0.381 nan 8.150 nan 0.000 0.449 261 L N -2.302 118.785 121.223 -0.227 0.000 2.089 261 L HA -0.237 4.105 4.340 0.003 0.000 0.213 261 L C 2.293 178.950 176.870 -0.354 0.000 1.079 261 L CA 1.623 56.301 54.840 -0.271 0.000 0.758 261 L CB -0.410 41.476 42.059 -0.288 0.000 0.891 261 L HN 0.482 nan 8.230 nan 0.000 0.433 262 F N -1.801 117.990 119.950 -0.266 0.000 2.619 262 F HA 0.057 4.586 4.527 0.002 0.000 0.293 262 F C 1.281 176.955 175.800 -0.209 0.000 1.119 262 F CA -0.011 57.853 58.000 -0.227 0.000 1.445 262 F CB 0.327 39.060 39.000 -0.444 0.000 1.119 262 F HN -0.007 nan 8.300 nan 0.000 0.573 263 Q N 0.316 119.937 119.800 -0.298 0.000 3.021 263 Q HA 0.315 4.657 4.340 0.003 0.000 0.234 263 Q C -2.309 173.422 176.000 -0.447 0.000 0.930 263 Q CA -2.125 53.448 55.803 -0.383 0.000 0.714 263 Q CB 1.176 29.612 28.738 -0.503 0.000 1.325 263 Q HN -0.164 nan 8.270 nan 0.000 0.473 264 P HA -0.177 nan 4.420 nan 0.000 0.221 264 P C 0.569 177.802 177.300 -0.111 0.000 1.141 264 P CA 1.331 64.319 63.100 -0.187 0.000 0.794 264 P CB 0.350 31.971 31.700 -0.132 0.000 0.764 265 S N -1.314 114.356 115.700 -0.051 0.000 2.400 265 S HA -0.162 4.309 4.470 0.003 0.000 0.232 265 S C 1.485 176.183 174.600 0.164 0.000 1.025 265 S CA 0.982 59.221 58.200 0.064 0.000 0.993 265 S CB -1.106 62.167 63.200 0.121 0.000 0.808 265 S HN 0.074 nan 8.310 nan 0.000 0.478 266 F N 1.379 121.221 119.950 -0.180 0.000 2.192 266 F HA 0.004 4.532 4.527 0.002 0.000 0.301 266 F C 1.581 177.218 175.800 -0.272 0.000 1.079 266 F CA 0.366 58.227 58.000 -0.231 0.000 1.303 266 F CB -0.722 38.017 39.000 -0.435 0.000 1.024 266 F HN 0.183 nan 8.300 nan 0.000 0.494 267 L N -0.887 120.278 121.223 -0.097 0.000 2.791 267 L HA 0.283 4.625 4.340 0.003 0.000 0.239 267 L C 1.451 178.302 176.870 -0.031 0.000 1.203 267 L CA 0.194 54.970 54.840 -0.107 0.000 1.002 267 L CB -0.680 41.276 42.059 -0.171 0.000 1.295 267 L HN 0.271 nan 8.230 nan 0.000 0.504 268 G N 0.741 109.542 108.800 0.002 0.000 2.321 268 G HA2 -0.325 3.637 3.960 0.003 0.000 0.287 268 G HA3 -0.325 3.637 3.960 0.003 0.000 0.287 268 G C 0.291 175.184 174.900 -0.012 0.000 1.018 268 G CA 0.396 45.499 45.100 0.005 0.000 0.855 268 G HN 0.338 nan 8.290 nan 0.000 0.507 269 M N -0.411 119.172 119.600 -0.029 0.000 2.367 269 M HA 0.288 4.770 4.480 0.003 0.000 0.339 269 M C 0.795 177.073 176.300 -0.036 0.000 1.177 269 M CA -0.435 54.840 55.300 -0.042 0.000 1.068 269 M CB 1.009 33.569 32.600 -0.067 0.000 1.602 269 M HN -0.004 nan 8.290 nan 0.000 0.457 270 E N 1.341 121.519 120.200 -0.036 0.000 2.394 270 E HA 0.233 4.585 4.350 0.003 0.000 0.191 270 E C -0.281 176.293 176.600 -0.043 0.000 1.044 270 E CA -0.190 56.191 56.400 -0.031 0.000 0.939 270 E CB 0.346 30.031 29.700 -0.024 0.000 1.089 270 E HN 0.644 nan 8.360 nan 0.000 0.456 271 A N 0.404 123.188 122.820 -0.059 0.000 2.302 271 A HA 0.282 4.604 4.320 0.003 0.000 0.285 271 A C 0.308 177.843 177.584 -0.082 0.000 1.105 271 A CA -0.507 51.487 52.037 -0.072 0.000 0.816 271 A CB 0.631 19.579 19.000 -0.086 0.000 1.067 271 A HN 0.262 nan 8.150 nan 0.000 0.489 272 C N 1.448 120.693 119.300 -0.092 0.000 2.637 272 C HA 0.491 4.953 4.460 0.003 0.000 0.418 272 C C 1.543 176.444 174.990 -0.149 0.000 1.319 272 C CA 0.065 59.008 59.018 -0.125 0.000 1.949 272 C CB -0.425 27.237 27.740 -0.130 0.000 2.639 272 C HN 0.990 nan 8.230 nan 0.000 0.594 273 G N 2.384 111.087 108.800 -0.163 0.000 2.667 273 G HA2 0.328 4.290 3.960 0.003 0.000 0.250 273 G HA3 0.328 4.290 3.960 0.003 0.000 0.250 273 G C 1.062 175.864 174.900 -0.164 0.000 1.212 273 G CA -0.197 44.838 45.100 -0.109 0.000 0.874 273 G HN 0.945 nan 8.290 nan 0.000 0.561 274 I N -1.476 118.963 120.570 -0.217 0.000 2.300 274 I HA -0.282 3.889 4.170 0.003 0.000 0.252 274 I C 2.217 178.255 176.117 -0.131 0.000 1.119 274 I CA 2.328 63.486 61.300 -0.238 0.000 1.384 274 I CB -0.927 36.849 38.000 -0.374 0.000 1.062 274 I HN 0.802 nan 8.210 nan 0.000 0.426 275 H N 1.052 119.966 119.070 -0.260 0.000 2.256 275 H HA -0.083 4.475 4.556 0.002 0.000 0.299 275 H C 2.009 177.360 175.328 0.039 0.000 1.071 275 H CA 1.396 57.423 56.048 -0.034 0.000 1.280 275 H CB -0.677 29.151 29.762 0.110 0.000 1.370 275 H HN 0.387 nan 8.280 nan 0.000 0.490 276 E N 0.317 120.187 120.200 -0.551 0.000 2.077 276 E HA -0.144 4.208 4.350 0.003 0.000 0.193 276 E C 2.375 178.934 176.600 -0.068 0.000 0.989 276 E CA 1.636 57.883 56.400 -0.255 0.000 0.800 276 E CB -0.160 29.329 29.700 -0.353 0.000 0.746 276 E HN 0.546 nan 8.360 nan 0.000 0.452 277 T N 0.784 115.260 114.554 -0.130 0.000 2.653 277 T HA -0.198 4.154 4.350 0.003 0.000 0.268 277 T C 2.037 176.715 174.700 -0.036 0.000 1.035 277 T CA 1.915 63.968 62.100 -0.079 0.000 1.154 277 T CB -0.521 68.286 68.868 -0.101 0.000 0.862 277 T HN 0.198 nan 8.240 nan 0.000 0.441 278 T N 0.687 115.238 114.554 -0.005 0.000 2.777 278 T HA -0.081 4.271 4.350 0.003 0.000 0.266 278 T C 1.601 176.341 174.700 0.066 0.000 1.040 278 T CA 1.161 63.278 62.100 0.029 0.000 1.141 278 T CB -0.474 68.431 68.868 0.062 0.000 0.868 278 T HN 0.477 nan 8.240 nan 0.000 0.444 279 Y N 2.935 123.238 120.300 0.006 0.000 2.097 279 Y HA -0.183 4.369 4.550 0.003 0.000 0.282 279 Y C 2.186 178.074 175.900 -0.020 0.000 1.152 279 Y CA 1.321 59.444 58.100 0.037 0.000 1.136 279 Y CB -0.601 37.894 38.460 0.058 0.000 0.975 279 Y HN 0.098 nan 8.280 nan 0.000 0.498 280 N N -0.295 118.364 118.700 -0.068 0.000 2.205 280 N HA -0.160 4.582 4.740 0.003 0.000 0.186 280 N C 1.935 177.337 175.510 -0.179 0.000 1.015 280 N CA 1.552 54.506 53.050 -0.159 0.000 0.862 280 N CB -0.412 38.040 38.487 -0.058 0.000 0.986 280 N HN 0.342 nan 8.380 nan 0.000 0.429 281 S N 0.603 116.218 115.700 -0.142 0.000 2.377 281 S HA 0.140 4.612 4.470 0.003 0.000 0.223 281 S C 2.064 176.547 174.600 -0.194 0.000 1.030 281 S CA 0.191 58.305 58.200 -0.143 0.000 0.970 281 S CB 0.068 63.206 63.200 -0.103 0.000 0.830 281 S HN 0.228 nan 8.310 nan 0.000 0.473 282 I N 1.644 122.071 120.570 -0.238 0.000 2.163 282 I HA -0.217 3.955 4.170 0.003 0.000 0.243 282 I C 2.322 178.237 176.117 -0.338 0.000 1.085 282 I CA 1.059 62.159 61.300 -0.333 0.000 1.347 282 I CB -0.311 37.373 38.000 -0.527 0.000 1.044 282 I HN 0.264 nan 8.210 nan 0.000 0.408 283 M N 0.201 119.555 119.600 -0.410 0.000 2.358 283 M HA -0.189 4.293 4.480 0.003 0.000 0.264 283 M C 1.969 178.148 176.300 -0.202 0.000 1.064 283 M CA 1.586 56.667 55.300 -0.366 0.000 1.093 283 M CB -0.996 31.270 32.600 -0.557 0.000 1.401 283 M HN 0.163 nan 8.290 nan 0.000 0.440 284 K N -0.851 119.454 120.400 -0.159 0.000 2.525 284 K HA 0.019 4.341 4.320 0.003 0.000 0.192 284 K C 0.456 177.088 176.600 0.054 0.000 1.029 284 K CA -0.130 56.129 56.287 -0.047 0.000 1.029 284 K CB 0.166 32.647 32.500 -0.031 0.000 0.814 284 K HN 0.310 nan 8.250 nan 0.000 0.503 285 C N 0.398 119.683 119.300 -0.025 0.000 2.328 285 C HA 0.224 4.686 4.460 0.003 0.000 0.378 285 C C 0.440 175.422 174.990 -0.012 0.000 1.249 285 C CA -1.408 57.630 59.018 0.033 0.000 2.204 285 C CB 0.785 28.467 27.740 -0.098 0.000 2.218 285 C HN 0.345 nan 8.230 nan 0.000 0.564 286 D N 0.453 120.830 120.400 -0.038 0.000 2.458 286 D HA 0.020 4.662 4.640 0.003 0.000 0.243 286 D C 0.977 177.223 176.300 -0.090 0.000 1.146 286 D CA 0.210 54.160 54.000 -0.083 0.000 0.877 286 D CB 1.010 41.735 40.800 -0.125 0.000 1.176 286 D HN 0.407 nan 8.370 nan 0.000 0.461 287 V N 3.486 123.361 119.914 -0.066 0.000 2.380 287 V HA -0.283 3.839 4.120 0.003 0.000 0.251 287 V C 1.180 177.250 176.094 -0.040 0.000 1.063 287 V CA 2.299 64.571 62.300 -0.047 0.000 1.055 287 V CB -0.365 31.443 31.823 -0.025 0.000 0.657 287 V HN 0.579 nan 8.190 nan 0.000 0.455 288 D N -0.294 120.078 120.400 -0.047 0.000 2.371 288 D HA -0.017 4.624 4.640 0.003 0.000 0.221 288 D C 1.736 178.019 176.300 -0.028 0.000 0.986 288 D CA 1.390 55.373 54.000 -0.028 0.000 0.899 288 D CB -0.109 40.676 40.800 -0.024 0.000 0.902 288 D HN 0.812 nan 8.370 nan 0.000 0.530 289 I N -2.945 117.582 120.570 -0.071 0.000 3.462 289 I HA 0.134 4.306 4.170 0.003 0.000 0.290 289 I C 1.787 177.885 176.117 -0.032 0.000 1.236 289 I CA -0.123 61.144 61.300 -0.056 0.000 1.418 289 I CB 0.116 38.010 38.000 -0.178 0.000 1.102 289 I HN -0.248 nan 8.210 nan 0.000 0.441 290 R N 2.343 122.799 120.500 -0.072 0.000 2.113 290 R HA -0.180 4.162 4.340 0.003 0.000 0.244 290 R C 2.147 178.418 176.300 -0.049 0.000 1.142 290 R CA 2.227 58.237 56.100 -0.151 0.000 0.953 290 R CB -0.610 29.585 30.300 -0.175 0.000 0.860 290 R HN 0.478 nan 8.270 nan 0.000 0.438 291 K N 0.357 120.820 120.400 0.105 0.000 2.063 291 K HA -0.159 4.163 4.320 0.003 0.000 0.208 291 K C 1.709 178.401 176.600 0.153 0.000 1.048 291 K CA 1.554 57.964 56.287 0.204 0.000 0.928 291 K CB -0.199 32.393 32.500 0.153 0.000 0.713 291 K HN 0.143 nan 8.250 nan 0.000 0.442 292 D N 1.244 121.705 120.400 0.101 0.000 2.106 292 D HA -0.161 4.481 4.640 0.003 0.000 0.191 292 D C 1.986 178.339 176.300 0.087 0.000 0.997 292 D CA 1.171 55.229 54.000 0.096 0.000 0.834 292 D CB -0.296 40.569 40.800 0.110 0.000 0.956 292 D HN 0.114 nan 8.370 nan 0.000 0.448 293 L N -0.615 120.633 121.223 0.042 0.000 1.994 293 L HA -0.203 4.139 4.340 0.003 0.000 0.208 293 L C 2.477 179.381 176.870 0.057 0.000 1.071 293 L CA 0.983 55.825 54.840 0.005 0.000 0.745 293 L CB -0.763 41.235 42.059 -0.101 0.000 0.892 293 L HN 0.045 nan 8.230 nan 0.000 0.431 294 Y N 0.751 121.081 120.300 0.049 0.000 2.096 294 Y HA -0.316 4.236 4.550 0.003 0.000 0.278 294 Y C 2.601 178.534 175.900 0.055 0.000 1.192 294 Y CA 1.312 59.447 58.100 0.058 0.000 1.143 294 Y CB -0.775 37.722 38.460 0.062 0.000 0.963 294 Y HN 0.169 nan 8.280 nan 0.000 0.505 295 A N -1.014 121.942 122.820 0.227 0.000 2.251 295 A HA 0.052 4.374 4.320 0.003 0.000 0.209 295 A C 0.581 178.229 177.584 0.106 0.000 1.187 295 A CA 0.256 52.377 52.037 0.141 0.000 0.823 295 A CB -0.294 18.775 19.000 0.114 0.000 0.846 295 A HN 0.399 nan 8.150 nan 0.000 0.486 296 N N 0.910 119.671 118.700 0.103 0.000 2.844 296 N HA 0.142 4.884 4.740 0.003 0.000 0.268 296 N C -1.327 174.225 175.510 0.070 0.000 1.574 296 N CA 0.053 53.150 53.050 0.077 0.000 0.838 296 N CB 1.218 39.745 38.487 0.068 0.000 1.177 296 N HN -0.011 nan 8.380 nan 0.000 0.495 297 T N 0.893 115.494 114.554 0.079 0.000 2.821 297 T HA 0.292 4.643 4.350 0.003 0.000 0.307 297 T C 0.337 175.072 174.700 0.059 0.000 1.034 297 T CA -0.328 61.815 62.100 0.071 0.000 0.953 297 T CB 1.545 70.474 68.868 0.100 0.000 0.968 297 T HN -0.075 nan 8.240 nan 0.000 0.462 298 V N 5.618 125.557 119.914 0.041 0.000 2.394 298 V HA 0.415 4.537 4.120 0.003 0.000 0.282 298 V C 0.270 176.382 176.094 0.031 0.000 1.031 298 V CA -0.955 61.366 62.300 0.036 0.000 0.881 298 V CB 1.127 32.965 31.823 0.025 0.000 0.982 298 V HN 0.740 nan 8.190 nan 0.000 0.451 299 L N 4.884 126.128 121.223 0.036 0.000 2.371 299 L HA 0.712 5.054 4.340 0.003 0.000 0.272 299 L C 0.483 177.364 176.870 0.019 0.000 1.124 299 L CA 0.304 55.163 54.840 0.031 0.000 0.816 299 L CB 1.387 43.473 42.059 0.044 0.000 1.129 299 L HN 0.920 nan 8.230 nan 0.000 0.448 300 S N 0.721 116.426 115.700 0.009 0.000 2.636 300 S HA 0.858 5.330 4.470 0.003 0.000 0.268 300 S C -0.411 174.182 174.600 -0.012 0.000 1.159 300 S CA -0.222 57.977 58.200 -0.002 0.000 0.815 300 S CB 1.535 64.736 63.200 0.002 0.000 1.130 300 S HN 1.378 nan 8.310 nan 0.000 0.471 301 G N -0.493 108.289 108.800 -0.029 0.000 2.716 301 G HA2 0.300 4.261 3.960 0.003 0.000 0.686 301 G HA3 0.300 4.261 3.960 0.003 0.000 0.686 301 G C 0.670 175.518 174.900 -0.087 0.000 1.337 301 G CA -0.073 44.998 45.100 -0.049 0.000 0.829 301 G HN 1.945 nan 8.290 nan 0.000 0.599 302 G N -0.891 107.832 108.800 -0.128 0.000 2.744 302 G HA2 0.229 4.191 3.960 0.003 0.000 0.211 302 G HA3 0.229 4.191 3.960 0.003 0.000 0.211 302 G C 1.469 176.273 174.900 -0.159 0.000 1.143 302 G CA 1.793 46.787 45.100 -0.177 0.000 0.788 302 G HN 1.219 nan 8.290 nan 0.000 0.534 303 T N 0.607 115.114 114.554 -0.078 0.000 3.148 303 T HA 0.001 4.353 4.350 0.003 0.000 0.253 303 T C 2.194 176.942 174.700 0.081 0.000 1.134 303 T CA 1.266 63.369 62.100 0.005 0.000 1.051 303 T CB -0.010 68.899 68.868 0.069 0.000 0.959 303 T HN 0.449 nan 8.240 nan 0.000 0.525 304 T N -0.957 113.603 114.554 0.010 0.000 3.186 304 T HA 0.272 4.624 4.350 0.003 0.000 0.257 304 T C 1.550 176.263 174.700 0.023 0.000 1.029 304 T CA -0.331 61.812 62.100 0.070 0.000 0.916 304 T CB -0.270 68.626 68.868 0.048 0.000 1.041 304 T HN 0.001 nan 8.240 nan 0.000 0.562 305 M N 0.521 120.042 119.600 -0.132 0.000 2.447 305 M HA 0.255 4.737 4.480 0.003 0.000 0.264 305 M C -0.137 176.097 176.300 -0.110 0.000 1.095 305 M CA -0.189 55.013 55.300 -0.163 0.000 1.125 305 M CB -0.932 31.519 32.600 -0.249 0.000 1.389 305 M HN 0.363 nan 8.290 nan 0.000 0.459 306 Y N 1.815 122.150 120.300 0.060 0.000 2.895 306 Y HA -0.029 4.523 4.550 0.004 0.000 0.334 306 Y C -1.702 174.266 175.900 0.113 0.000 1.261 306 Y CA -1.567 56.592 58.100 0.097 0.000 1.560 306 Y CB -0.883 37.643 38.460 0.110 0.000 1.253 306 Y HN 0.132 nan 8.280 nan 0.000 0.582 307 P HA 0.136 nan 4.420 nan 0.000 0.268 307 P C 0.870 178.317 177.300 0.246 0.000 1.205 307 P CA 1.081 64.304 63.100 0.205 0.000 0.771 307 P CB 0.979 32.778 31.700 0.164 0.000 0.858 308 G N 2.087 110.987 108.800 0.166 0.000 2.313 308 G HA2 -0.324 3.638 3.960 0.003 0.000 0.215 308 G HA3 -0.324 3.638 3.960 0.003 0.000 0.215 308 G C 1.033 176.004 174.900 0.119 0.000 1.023 308 G CA 0.209 45.394 45.100 0.141 0.000 0.626 308 G HN 0.535 nan 8.290 nan 0.000 0.503 309 I N 1.868 122.543 120.570 0.175 0.000 2.145 309 I HA -0.084 4.088 4.170 0.003 0.000 0.244 309 I C 3.048 179.271 176.117 0.177 0.000 1.075 309 I CA 2.866 64.295 61.300 0.215 0.000 1.332 309 I CB -0.213 37.943 38.000 0.260 0.000 1.033 309 I HN 0.532 nan 8.210 nan 0.000 0.410 310 A N 0.168 123.064 122.820 0.127 0.000 1.841 310 A HA -0.274 4.048 4.320 0.003 0.000 0.216 310 A C 2.061 179.696 177.584 0.085 0.000 1.199 310 A CA 2.189 54.287 52.037 0.102 0.000 0.621 310 A CB -1.008 18.038 19.000 0.077 0.000 0.835 310 A HN 0.508 nan 8.150 nan 0.000 0.445 311 D N -0.807 119.628 120.400 0.058 0.000 2.106 311 D HA -0.197 4.445 4.640 0.003 0.000 0.191 311 D C 2.123 178.430 176.300 0.013 0.000 0.997 311 D CA 1.843 55.860 54.000 0.029 0.000 0.834 311 D CB -0.322 40.485 40.800 0.011 0.000 0.956 311 D HN 0.309 nan 8.370 nan 0.000 0.448 312 R N 0.602 121.094 120.500 -0.012 0.000 2.096 312 R HA -0.095 4.247 4.340 0.003 0.000 0.240 312 R C 2.300 178.598 176.300 -0.003 0.000 1.139 312 R CA 1.201 57.230 56.100 -0.119 0.000 0.952 312 R CB -0.545 29.562 30.300 -0.322 0.000 0.854 312 R HN 0.129 nan 8.270 nan 0.000 0.436 313 M N 0.015 119.712 119.600 0.162 0.000 2.159 313 M HA -0.154 4.328 4.480 0.003 0.000 0.263 313 M C 2.201 178.584 176.300 0.138 0.000 1.063 313 M CA 1.809 57.250 55.300 0.235 0.000 1.110 313 M CB -0.679 32.063 32.600 0.237 0.000 1.374 313 M HN 0.267 nan 8.290 nan 0.000 0.411 314 Q N 0.863 120.716 119.800 0.089 0.000 2.084 314 Q HA -0.177 4.165 4.340 0.003 0.000 0.202 314 Q C 1.946 177.964 176.000 0.029 0.000 0.978 314 Q CA 1.897 57.733 55.803 0.055 0.000 0.844 314 Q CB -0.173 28.589 28.738 0.039 0.000 0.898 314 Q HN 0.378 nan 8.270 nan 0.000 0.426 315 K N -0.608 119.800 120.400 0.012 0.000 2.057 315 K HA -0.146 4.176 4.320 0.003 0.000 0.206 315 K C 1.823 178.421 176.600 -0.003 0.000 1.050 315 K CA 1.405 57.684 56.287 -0.013 0.000 0.935 315 K CB 0.096 32.569 32.500 -0.045 0.000 0.715 315 K HN 0.232 nan 8.250 nan 0.000 0.439 316 E N 0.597 120.813 120.200 0.026 0.000 2.076 316 E HA -0.100 4.252 4.350 0.003 0.000 0.190 316 E C 2.115 178.771 176.600 0.092 0.000 0.979 316 E CA 0.797 57.235 56.400 0.063 0.000 0.807 316 E CB -0.064 29.696 29.700 0.099 0.000 0.761 316 E HN 0.373 nan 8.360 nan 0.000 0.454 317 I N 1.155 121.790 120.570 0.109 0.000 2.252 317 I HA -0.213 3.959 4.170 0.003 0.000 0.245 317 I C 2.264 178.369 176.117 -0.020 0.000 1.102 317 I CA 1.109 62.462 61.300 0.090 0.000 1.385 317 I CB -0.368 37.732 38.000 0.166 0.000 1.064 317 I HN 0.031 nan 8.210 nan 0.000 0.414 318 T N 0.791 115.327 114.554 -0.031 0.000 2.778 318 T HA -0.191 4.161 4.350 0.003 0.000 0.269 318 T C 1.897 176.551 174.700 -0.076 0.000 1.050 318 T CA 1.471 63.528 62.100 -0.072 0.000 1.137 318 T CB -0.237 68.603 68.868 -0.048 0.000 0.860 318 T HN 0.505 nan 8.240 nan 0.000 0.468 319 A N 0.250 123.035 122.820 -0.058 0.000 2.067 319 A HA 0.243 4.565 4.320 0.003 0.000 0.217 319 A C 2.098 179.611 177.584 -0.118 0.000 1.156 319 A CA 0.717 52.715 52.037 -0.066 0.000 0.683 319 A CB -0.338 18.640 19.000 -0.037 0.000 0.808 319 A HN 0.490 nan 8.150 nan 0.000 0.455 320 L N -1.363 119.750 121.223 -0.185 0.000 2.463 320 L HA 0.264 4.605 4.340 0.003 0.000 0.219 320 L C 1.250 177.875 176.870 -0.409 0.000 1.088 320 L CA 0.194 54.782 54.840 -0.420 0.000 0.849 320 L CB 0.007 41.681 42.059 -0.641 0.000 1.012 320 L HN 0.347 nan 8.230 nan 0.000 0.468 321 A N 0.364 123.063 122.820 -0.202 0.000 2.304 321 A HA 0.548 4.870 4.320 0.003 0.000 0.301 321 A C -2.193 175.327 177.584 -0.106 0.000 1.132 321 A CA -1.462 50.495 52.037 -0.134 0.000 0.819 321 A CB -0.227 18.497 19.000 -0.461 0.000 1.094 321 A HN -0.087 nan 8.150 nan 0.000 0.492 322 P HA -0.134 nan 4.420 nan 0.000 0.261 322 P C 1.101 178.370 177.300 -0.052 0.000 1.140 322 P CA 1.183 64.274 63.100 -0.013 0.000 0.757 322 P CB 0.256 31.967 31.700 0.018 0.000 0.735 323 S N 2.218 117.900 115.700 -0.030 0.000 2.407 323 S HA -0.242 4.230 4.470 0.003 0.000 0.235 323 S C 1.678 176.258 174.600 -0.033 0.000 1.036 323 S CA 1.978 60.159 58.200 -0.032 0.000 1.013 323 S CB -1.516 61.673 63.200 -0.018 0.000 0.820 323 S HN 0.648 nan 8.310 nan 0.000 0.476 324 T N -1.288 113.251 114.554 -0.025 0.000 2.942 324 T HA 0.184 4.536 4.350 0.003 0.000 0.265 324 T C 0.766 175.447 174.700 -0.031 0.000 1.062 324 T CA 0.270 62.359 62.100 -0.019 0.000 1.139 324 T CB -0.590 68.276 68.868 -0.003 0.000 0.883 324 T HN 0.298 nan 8.240 nan 0.000 0.468 325 M N 2.397 121.963 119.600 -0.057 0.000 2.235 325 M HA 0.154 4.636 4.480 0.003 0.000 0.316 325 M C 0.098 176.352 176.300 -0.078 0.000 1.035 325 M CA 0.056 55.305 55.300 -0.084 0.000 1.084 325 M CB 0.132 32.606 32.600 -0.210 0.000 1.529 325 M HN 0.219 nan 8.290 nan 0.000 0.440 326 K N 5.018 125.393 120.400 -0.042 0.000 2.240 326 K HA 0.399 4.721 4.320 0.003 0.000 0.271 326 K C -1.370 175.225 176.600 -0.008 0.000 1.018 326 K CA -0.641 55.636 56.287 -0.016 0.000 0.874 326 K CB 0.530 33.040 32.500 0.017 0.000 1.098 326 K HN 0.593 nan 8.250 nan 0.000 0.458 327 I N 2.724 123.285 120.570 -0.015 0.000 2.793 327 I HA 0.435 4.607 4.170 0.003 0.000 0.313 327 I C -0.498 175.650 176.117 0.051 0.000 0.998 327 I CA -0.940 60.372 61.300 0.019 0.000 1.140 327 I CB 1.364 39.358 38.000 -0.010 0.000 1.327 327 I HN 0.589 nan 8.210 nan 0.000 0.491 328 K N 3.216 123.664 120.400 0.079 0.000 2.690 328 K HA 0.385 4.707 4.320 0.003 0.000 0.305 328 K C -1.589 175.059 176.600 0.080 0.000 1.200 328 K CA -0.176 56.154 56.287 0.070 0.000 1.071 328 K CB 0.373 32.913 32.500 0.066 0.000 1.366 328 K HN 0.310 nan 8.250 nan 0.000 0.513 329 I N 4.842 125.457 120.570 0.075 0.000 2.396 329 I HA 0.261 4.433 4.170 0.003 0.000 0.289 329 I C 0.160 176.317 176.117 0.066 0.000 1.056 329 I CA -0.664 60.684 61.300 0.079 0.000 1.365 329 I CB 0.430 38.481 38.000 0.086 0.000 1.407 329 I HN 0.490 nan 8.210 nan 0.000 0.509 330 I N 5.687 126.294 120.570 0.062 0.000 2.336 330 I HA 0.410 4.582 4.170 0.003 0.000 0.292 330 I C 0.508 176.654 176.117 0.050 0.000 0.991 330 I CA 0.067 61.398 61.300 0.053 0.000 1.227 330 I CB 1.717 39.746 38.000 0.049 0.000 1.366 330 I HN 0.671 nan 8.210 nan 0.000 0.466 331 A N 8.046 130.894 122.820 0.047 0.000 3.204 331 A HA 0.630 4.952 4.320 0.003 0.000 0.327 331 A C -2.481 175.126 177.584 0.039 0.000 0.998 331 A CA -1.305 50.759 52.037 0.045 0.000 0.891 331 A CB -0.640 18.391 19.000 0.051 0.000 1.061 331 A HN 0.431 nan 8.150 nan 0.000 0.478 332 P HA 0.047 nan 4.420 nan 0.000 0.260 332 P C -1.786 175.536 177.300 0.037 0.000 1.172 332 P CA -0.725 62.399 63.100 0.040 0.000 0.760 332 P CB 0.463 32.191 31.700 0.046 0.000 0.773 333 P HA -0.245 nan 4.420 nan 0.000 0.219 333 P C 1.156 178.478 177.300 0.036 0.000 1.144 333 P CA 1.387 64.507 63.100 0.034 0.000 0.806 333 P CB 0.205 31.926 31.700 0.035 0.000 0.771 334 E N 1.073 121.303 120.200 0.050 0.000 2.190 334 E HA -0.113 4.239 4.350 0.003 0.000 0.191 334 E C 2.044 178.675 176.600 0.051 0.000 0.978 334 E CA 0.379 56.823 56.400 0.074 0.000 0.839 334 E CB -0.385 29.373 29.700 0.098 0.000 0.787 334 E HN 0.208 nan 8.360 nan 0.000 0.473 335 R N 1.121 121.640 120.500 0.031 0.000 2.445 335 R HA -0.318 4.023 4.340 0.003 0.000 0.259 335 R C 2.107 178.380 176.300 -0.044 0.000 1.064 335 R CA 2.354 58.459 56.100 0.008 0.000 0.969 335 R CB -1.122 29.179 30.300 0.002 0.000 0.865 335 R HN 0.075 nan 8.270 nan 0.000 0.486 336 K N 0.460 120.779 120.400 -0.134 0.000 2.063 336 K HA -0.172 4.149 4.320 0.003 0.000 0.208 336 K C 0.434 176.795 176.600 -0.399 0.000 1.048 336 K CA 1.843 57.931 56.287 -0.333 0.000 0.928 336 K CB -0.060 32.122 32.500 -0.531 0.000 0.713 336 K HN 0.473 nan 8.250 nan 0.000 0.442 337 Y N 0.441 120.743 120.300 0.003 0.000 2.774 337 Y HA 0.162 4.714 4.550 0.003 0.000 0.305 337 Y C 1.540 177.497 175.900 0.095 0.000 1.067 337 Y CA -0.313 57.800 58.100 0.023 0.000 1.304 337 Y CB 0.368 38.805 38.460 -0.039 0.000 1.209 337 Y HN 0.130 nan 8.280 nan 0.000 0.543 338 S N -2.097 113.704 115.700 0.168 0.000 2.371 338 S HA -0.136 4.336 4.470 0.003 0.000 0.224 338 S C 1.939 176.634 174.600 0.159 0.000 1.029 338 S CA 0.987 59.281 58.200 0.157 0.000 0.978 338 S CB -0.884 62.367 63.200 0.085 0.000 0.833 338 S HN 0.242 nan 8.310 nan 0.000 0.466 339 V N 1.190 121.180 119.914 0.126 0.000 2.231 339 V HA -0.257 3.865 4.120 0.003 0.000 0.250 339 V C 2.127 178.311 176.094 0.150 0.000 1.058 339 V CA 2.358 64.714 62.300 0.094 0.000 1.022 339 V CB -1.220 30.648 31.823 0.075 0.000 0.640 339 V HN 0.689 nan 8.190 nan 0.000 0.445 340 W N 0.218 121.542 121.300 0.040 0.000 2.103 340 W HA -0.305 4.357 4.660 0.003 0.000 0.315 340 W C 2.266 178.806 176.519 0.034 0.000 1.170 340 W CA 2.508 59.878 57.345 0.042 0.000 1.085 340 W CB -0.830 28.669 29.460 0.065 0.000 1.149 340 W HN 0.185 nan 8.180 nan 0.000 0.476 341 I N 0.962 121.933 120.570 0.668 0.000 2.600 341 I HA -0.490 3.682 4.170 0.003 0.000 0.230 341 I C 2.465 178.623 176.117 0.069 0.000 0.913 341 I CA 2.453 63.996 61.300 0.405 0.000 1.228 341 I CB -1.481 36.742 38.000 0.371 0.000 0.943 341 I HN 0.449 nan 8.210 nan 0.000 0.391 342 G N -0.646 108.193 108.800 0.066 0.000 2.503 342 G HA2 -0.229 3.733 3.960 0.003 0.000 0.221 342 G HA3 -0.229 3.733 3.960 0.003 0.000 0.221 342 G C 1.570 176.434 174.900 -0.059 0.000 1.131 342 G CA 1.103 46.216 45.100 0.023 0.000 0.756 342 G HN 0.607 nan 8.290 nan 0.000 0.572 343 G N -0.332 108.364 108.800 -0.173 0.000 2.492 343 G HA2 0.008 3.970 3.960 0.003 0.000 0.214 343 G HA3 0.008 3.970 3.960 0.003 0.000 0.214 343 G C 1.951 176.639 174.900 -0.352 0.000 1.147 343 G CA 1.182 46.112 45.100 -0.283 0.000 0.809 343 G HN 0.415 nan 8.290 nan 0.000 0.533 344 S N 0.468 115.893 115.700 -0.459 0.000 2.359 344 S HA -0.159 4.313 4.470 0.003 0.000 0.223 344 S C 2.368 176.854 174.600 -0.190 0.000 1.039 344 S CA 1.326 59.273 58.200 -0.421 0.000 1.042 344 S CB -0.328 62.583 63.200 -0.481 0.000 0.915 344 S HN 0.363 nan 8.310 nan 0.000 0.439 345 I N 0.647 121.137 120.570 -0.132 0.000 2.121 345 I HA -0.284 3.888 4.170 0.003 0.000 0.243 345 I C 2.278 178.298 176.117 -0.162 0.000 1.047 345 I CA 1.543 62.782 61.300 -0.102 0.000 1.308 345 I CB -0.339 37.617 38.000 -0.073 0.000 1.015 345 I HN 0.316 nan 8.210 nan 0.000 0.410 346 L N 0.321 121.387 121.223 -0.262 0.000 2.007 346 L HA -0.104 4.238 4.340 0.003 0.000 0.205 346 L C 2.565 179.180 176.870 -0.425 0.000 1.073 346 L CA 2.048 56.611 54.840 -0.463 0.000 0.744 346 L CB -0.636 41.025 42.059 -0.664 0.000 0.898 346 L HN 0.205 nan 8.230 nan 0.000 0.435 347 A N -1.443 121.190 122.820 -0.311 0.000 1.978 347 A HA -0.211 4.111 4.320 0.003 0.000 0.220 347 A C 2.336 180.039 177.584 0.199 0.000 1.170 347 A CA 2.067 54.151 52.037 0.078 0.000 0.636 347 A CB -0.872 18.222 19.000 0.156 0.000 0.810 347 A HN 0.540 nan 8.150 nan 0.000 0.448 348 S N -0.518 115.215 115.700 0.055 0.000 2.447 348 S HA 0.091 4.563 4.470 0.003 0.000 0.233 348 S C 0.681 175.324 174.600 0.071 0.000 1.006 348 S CA 0.142 58.384 58.200 0.071 0.000 0.957 348 S CB -0.330 62.885 63.200 0.025 0.000 0.773 348 S HN 0.478 nan 8.310 nan 0.000 0.507 349 L N 3.169 124.418 121.223 0.042 0.000 2.433 349 L HA 0.087 4.429 4.340 0.003 0.000 0.275 349 L C 1.635 178.557 176.870 0.085 0.000 1.128 349 L CA -0.377 54.482 54.840 0.031 0.000 0.875 349 L CB 0.628 42.662 42.059 -0.041 0.000 1.171 349 L HN 0.319 nan 8.230 nan 0.000 0.463 350 S N 0.466 116.202 115.700 0.060 0.000 2.441 350 S HA -0.249 4.223 4.470 0.003 0.000 0.242 350 S C 1.646 176.280 174.600 0.057 0.000 1.018 350 S CA 1.872 60.109 58.200 0.061 0.000 0.988 350 S CB -0.334 62.890 63.200 0.039 0.000 0.778 350 S HN 0.772 nan 8.310 nan 0.000 0.498 351 T N -0.577 114.008 114.554 0.052 0.000 3.100 351 T HA 0.243 4.594 4.350 0.003 0.000 0.253 351 T C 0.704 175.449 174.700 0.076 0.000 1.118 351 T CA 0.155 62.282 62.100 0.045 0.000 1.058 351 T CB -0.495 68.385 68.868 0.020 0.000 0.953 351 T HN 0.557 nan 8.240 nan 0.000 0.515 352 F N 0.542 120.437 119.950 -0.092 0.000 2.721 352 F HA 0.311 4.840 4.527 0.003 0.000 0.301 352 F C 1.903 177.628 175.800 -0.126 0.000 1.096 352 F CA -0.318 57.577 58.000 -0.175 0.000 1.308 352 F CB 0.238 39.061 39.000 -0.295 0.000 1.086 352 F HN -0.030 nan 8.300 nan 0.000 0.587 353 Q N 0.781 120.569 119.800 -0.020 0.000 2.197 353 Q HA -0.184 4.158 4.340 0.003 0.000 0.207 353 Q C 1.238 177.284 176.000 0.076 0.000 0.984 353 Q CA 1.162 57.024 55.803 0.099 0.000 0.869 353 Q CB -0.606 28.202 28.738 0.117 0.000 0.906 353 Q HN 0.534 nan 8.270 nan 0.000 0.426 354 Q N -1.114 118.658 119.800 -0.045 0.000 2.553 354 Q HA 0.253 4.595 4.340 0.003 0.000 0.395 354 Q C 0.414 176.352 176.000 -0.105 0.000 0.971 354 Q CA 0.007 55.800 55.803 -0.017 0.000 1.090 354 Q CB 0.374 29.119 28.738 0.011 0.000 1.328 354 Q HN 0.288 nan 8.270 nan 0.000 0.413 355 M N -0.845 118.567 119.600 -0.314 0.000 2.193 355 M HA 0.226 4.708 4.480 0.003 0.000 0.365 355 M C -0.774 175.344 176.300 -0.304 0.000 0.877 355 M CA -0.233 54.850 55.300 -0.362 0.000 1.077 355 M CB 0.856 33.145 32.600 -0.518 0.000 1.967 355 M HN 0.196 nan 8.290 nan 0.000 0.668 356 W N 2.359 123.476 121.300 -0.305 0.000 2.005 356 W HA 0.154 4.816 4.660 0.003 0.000 0.358 356 W C 0.340 176.876 176.519 0.028 0.000 1.343 356 W CA -0.061 57.250 57.345 -0.056 0.000 1.355 356 W CB 0.024 29.438 29.460 -0.077 0.000 1.263 356 W HN -0.010 nan 8.180 nan 0.000 0.643 357 I N 0.884 121.685 120.570 0.384 0.000 2.336 357 I HA 0.420 4.591 4.170 0.003 0.000 0.292 357 I C 0.030 176.404 176.117 0.429 0.000 0.991 357 I CA -0.879 60.606 61.300 0.308 0.000 1.227 357 I CB 0.910 39.083 38.000 0.287 0.000 1.366 357 I HN 0.212 nan 8.210 nan 0.000 0.466 358 S N 3.443 119.294 115.700 0.251 0.000 2.654 358 S HA 0.396 4.868 4.470 0.003 0.000 0.283 358 S C 0.819 175.352 174.600 -0.111 0.000 1.180 358 S CA -0.873 57.424 58.200 0.162 0.000 1.021 358 S CB 2.105 65.336 63.200 0.051 0.000 1.018 358 S HN 0.706 nan 8.310 nan 0.000 0.532 359 K N 1.157 121.443 120.400 -0.191 0.000 2.059 359 K HA -0.224 4.097 4.320 0.003 0.000 0.212 359 K C 2.173 178.554 176.600 -0.365 0.000 1.050 359 K CA 2.119 58.084 56.287 -0.537 0.000 0.927 359 K CB -0.504 31.900 32.500 -0.159 0.000 0.714 359 K HN 0.771 nan 8.250 nan 0.000 0.447 360 Q N 0.293 119.987 119.800 -0.176 0.000 2.167 360 Q HA -0.172 4.170 4.340 0.003 0.000 0.202 360 Q C 1.579 177.518 176.000 -0.103 0.000 0.970 360 Q CA 1.598 57.333 55.803 -0.113 0.000 0.855 360 Q CB -0.024 28.672 28.738 -0.070 0.000 0.911 360 Q HN 0.535 nan 8.270 nan 0.000 0.438 361 E N -0.452 119.692 120.200 -0.093 0.000 2.106 361 E HA -0.183 4.169 4.350 0.003 0.000 0.192 361 E C 1.762 178.326 176.600 -0.061 0.000 0.984 361 E CA 1.072 57.441 56.400 -0.051 0.000 0.806 361 E CB -0.213 29.490 29.700 0.004 0.000 0.750 361 E HN 0.402 nan 8.360 nan 0.000 0.458 362 Y N 2.332 122.456 120.300 -0.295 0.000 2.114 362 Y HA -0.253 4.298 4.550 0.003 0.000 0.284 362 Y C 1.588 177.363 175.900 -0.208 0.000 1.143 362 Y CA 2.089 60.010 58.100 -0.298 0.000 1.135 362 Y CB -0.311 37.739 38.460 -0.683 0.000 0.980 362 Y HN -0.048 nan 8.280 nan 0.000 0.499 363 D N 0.157 120.442 120.400 -0.191 0.000 2.191 363 D HA -0.227 4.415 4.640 0.003 0.000 0.195 363 D C 1.892 178.069 176.300 -0.206 0.000 1.003 363 D CA 2.147 56.026 54.000 -0.203 0.000 0.867 363 D CB -0.197 40.541 40.800 -0.104 0.000 0.926 363 D HN 0.596 nan 8.370 nan 0.000 0.450 364 E N -0.864 119.242 120.200 -0.157 0.000 2.208 364 E HA 0.046 4.398 4.350 0.003 0.000 0.193 364 E C 1.245 177.768 176.600 -0.128 0.000 0.988 364 E CA 0.676 57.005 56.400 -0.117 0.000 0.828 364 E CB 0.280 29.935 29.700 -0.076 0.000 0.763 364 E HN 0.036 nan 8.360 nan 0.000 0.478 365 S N -1.209 114.386 115.700 -0.174 0.000 2.728 365 S HA 0.300 4.772 4.470 0.003 0.000 0.257 365 S C 0.347 174.822 174.600 -0.208 0.000 1.060 365 S CA 0.174 58.289 58.200 -0.143 0.000 1.126 365 S CB 1.371 64.526 63.200 -0.074 0.000 1.099 365 S HN 0.445 nan 8.310 nan 0.000 0.617 366 G N 2.390 110.933 108.800 -0.428 0.000 2.698 366 G HA2 -0.211 3.751 3.960 0.003 0.000 0.233 366 G HA3 -0.211 3.751 3.960 0.003 0.000 0.233 366 G C -2.397 172.324 174.900 -0.298 0.000 1.352 366 G CA -0.198 44.565 45.100 -0.562 0.000 0.879 366 G HN 0.201 nan 8.290 nan 0.000 0.567 367 P HA 0.003 nan 4.420 nan 0.000 0.216 367 P C 2.095 179.421 177.300 0.043 0.000 1.153 367 P CA 2.294 65.515 63.100 0.202 0.000 0.844 367 P CB -0.244 31.573 31.700 0.194 0.000 0.787 368 S N -0.831 114.892 115.700 0.038 0.000 2.559 368 S HA -0.139 4.333 4.470 0.003 0.000 0.250 368 S C 1.760 176.401 174.600 0.069 0.000 0.977 368 S CA 0.502 58.763 58.200 0.102 0.000 0.958 368 S CB -1.597 61.695 63.200 0.155 0.000 0.751 368 S HN 0.146 nan 8.310 nan 0.000 0.534 369 I N 0.622 121.189 120.570 -0.005 0.000 2.617 369 I HA 0.006 4.178 4.170 0.003 0.000 0.256 369 I C 2.005 178.063 176.117 -0.098 0.000 1.167 369 I CA 0.466 61.759 61.300 -0.011 0.000 1.469 369 I CB -0.042 37.967 38.000 0.014 0.000 1.098 369 I HN 0.244 nan 8.210 nan 0.000 0.436 370 V N 1.674 121.466 119.914 -0.204 0.000 3.284 370 V HA -0.264 3.858 4.120 0.003 0.000 0.273 370 V C 1.983 177.825 176.094 -0.420 0.000 1.178 370 V CA 1.623 63.731 62.300 -0.320 0.000 1.177 370 V CB -1.074 30.566 31.823 -0.304 0.000 0.793 370 V HN 0.495 nan 8.190 nan 0.000 0.536 371 H N 0.757 119.791 119.070 -0.059 0.000 2.355 371 H HA 0.046 4.604 4.556 0.003 0.000 0.312 371 H C 2.356 177.643 175.328 -0.069 0.000 1.051 371 H CA 1.410 57.431 56.048 -0.044 0.000 1.389 371 H CB -0.392 29.377 29.762 0.012 0.000 1.455 371 H HN 0.514 nan 8.280 nan 0.000 0.575 372 R N 1.252 121.807 120.500 0.091 0.000 2.170 372 R HA -0.079 4.263 4.340 0.003 0.000 0.242 372 R C 1.028 177.218 176.300 -0.183 0.000 1.145 372 R CA 1.382 57.522 56.100 0.067 0.000 0.984 372 R CB -0.031 30.323 30.300 0.089 0.000 0.869 372 R HN -0.016 nan 8.270 nan 0.000 0.455 373 K N -0.293 119.911 120.400 -0.325 0.000 2.358 373 K HA 0.187 4.509 4.320 0.003 0.000 0.200 373 K C 0.341 176.490 176.600 -0.753 0.000 1.030 373 K CA 0.140 56.121 56.287 -0.510 0.000 1.097 373 K CB 0.730 33.095 32.500 -0.225 0.000 0.862 373 K HN 0.217 nan 8.250 nan 0.000 0.534 374 C N 1.509 120.380 119.300 -0.714 0.000 3.525 374 C HA 0.263 4.725 4.460 0.003 0.000 0.289 374 C C 0.633 175.487 174.990 -0.227 0.000 1.496 374 C CA -1.106 57.575 59.018 -0.561 0.000 1.804 374 C CB -1.309 26.106 27.740 -0.542 0.000 2.708 374 C HN 0.365 nan 8.230 nan 0.000 0.642 375 F N 0.000 120.002 119.950 0.086 0.000 2.286 375 F HA 0.000 4.529 4.527 0.003 0.000 0.279 375 F CA 0.000 58.086 58.000 0.143 0.000 1.383 375 F CB 0.000 39.136 39.000 0.226 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574