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 3buz_1_B DATA FIRST_RESID 5 DATA SEQUENCE TTALVCDNGS GLVKAGFAGD DAPRAVFPSI VGRPRXXXXX XXXXXKDSYV DATA SEQUENCE GDEAQSKRGI LTLKYPIEHG IITNWDDMEK IWHHTFYNEL RVAPEEHPTL DATA SEQUENCE LTEAPLNPKA NREKMTQIMF ETFNVPAMYV AIQAVLSLYA SGRTTGIVLD DATA SEQUENCE SGDGVTHNVP IYEGYALPHA IMRLDLAGRD LTDYLMKILT ERGYSFVTTA DATA SEQUENCE EREIVRDIKE KLCYVALDFE NEMATAASSS SLEKSYELPD GQVITIGNER DATA SEQUENCE FRCPETLFQP SFIGMESAGI HETTYNSIMK CDIDIRKDLY ANNVMSGGTT DATA SEQUENCE MYPGIADRMQ KEITALAPST MKIKIIAPPE RKYSVWIGGS ILASLSTFQQ DATA SEQUENCE MWITKQEYDE AGPSIVHRKC 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 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.688 174.700 -0.021 0.000 1.109 5 T CA 0.000 62.043 62.100 -0.095 0.000 1.349 5 T CB 0.000 68.802 68.868 -0.109 0.000 0.612 6 T N 1.688 116.282 114.554 0.066 0.000 2.829 6 T HA 0.875 5.226 4.350 0.003 0.000 0.280 6 T C 0.122 174.970 174.700 0.247 0.000 0.999 6 T CA -0.164 62.031 62.100 0.158 0.000 0.983 6 T CB 1.613 70.582 68.868 0.169 0.000 0.968 6 T HN 0.766 nan 8.240 nan 0.000 0.446 7 A N 3.088 126.023 122.820 0.193 0.000 2.310 7 A HA 0.778 5.100 4.320 0.003 0.000 0.260 7 A C -0.253 177.457 177.584 0.209 0.000 1.112 7 A CA -0.712 51.431 52.037 0.177 0.000 0.804 7 A CB 0.142 19.323 19.000 0.302 0.000 1.081 7 A HN 0.879 nan 8.150 nan 0.000 0.499 8 L N -0.166 121.157 121.223 0.168 0.000 2.401 8 L HA 0.570 4.912 4.340 0.003 0.000 0.266 8 L C -1.310 175.602 176.870 0.070 0.000 0.991 8 L CA -0.827 54.063 54.840 0.083 0.000 0.818 8 L CB 2.292 44.364 42.059 0.022 0.000 1.321 8 L HN 0.401 nan 8.230 nan 0.000 0.413 9 V N 1.464 121.366 119.914 -0.022 0.000 2.482 9 V HA 0.344 4.465 4.120 0.003 0.000 0.295 9 V C -0.786 175.321 176.094 0.022 0.000 1.026 9 V CA -0.611 61.603 62.300 -0.144 0.000 0.856 9 V CB 1.858 33.290 31.823 -0.651 0.000 1.001 9 V HN 0.885 nan 8.190 nan 0.000 0.424 10 C N 4.061 123.374 119.300 0.021 0.000 2.381 10 C HA 0.710 5.171 4.460 0.003 0.000 0.328 10 C C -0.741 174.309 174.990 0.099 0.000 1.190 10 C CA -0.416 58.654 59.018 0.087 0.000 1.369 10 C CB 0.444 28.179 27.740 -0.008 0.000 2.029 10 C HN 0.965 nan 8.230 nan 0.000 0.448 11 D N 4.350 124.855 120.400 0.175 0.000 2.373 11 D HA 0.307 4.949 4.640 0.003 0.000 0.227 11 D C -0.324 176.017 176.300 0.069 0.000 1.091 11 D CA 0.142 54.223 54.000 0.136 0.000 0.840 11 D CB 0.673 41.603 40.800 0.217 0.000 1.060 11 D HN 0.623 nan 8.370 nan 0.000 0.502 12 N N 3.227 121.965 118.700 0.063 0.000 2.521 12 N HA 0.328 5.070 4.740 0.003 0.000 0.236 12 N C 0.133 175.634 175.510 -0.014 0.000 1.067 12 N CA -0.218 52.840 53.050 0.013 0.000 0.939 12 N CB 1.521 40.042 38.487 0.057 0.000 1.201 12 N HN 0.483 nan 8.380 nan 0.000 0.511 13 G N -0.177 108.599 108.800 -0.040 0.000 2.522 13 G HA2 0.199 4.161 3.960 0.003 0.000 0.304 13 G HA3 0.199 4.161 3.960 0.003 0.000 0.304 13 G C 0.774 175.646 174.900 -0.048 0.000 1.210 13 G CA -0.527 44.556 45.100 -0.029 0.000 0.960 13 G HN 0.387 nan 8.290 nan 0.000 0.497 14 S N -1.068 114.607 115.700 -0.042 0.000 2.562 14 S HA 0.120 4.592 4.470 0.003 0.000 0.221 14 S C 1.646 176.239 174.600 -0.012 0.000 0.975 14 S CA 0.674 58.839 58.200 -0.058 0.000 0.918 14 S CB 0.439 63.569 63.200 -0.118 0.000 0.772 14 S HN 0.843 nan 8.310 nan 0.000 0.531 15 G N 0.879 109.677 108.800 -0.003 0.000 2.868 15 G HA2 0.471 4.432 3.960 0.003 0.000 0.201 15 G HA3 0.471 4.432 3.960 0.003 0.000 0.201 15 G C 0.152 175.067 174.900 0.025 0.000 1.130 15 G CA -0.345 44.793 45.100 0.063 0.000 0.777 15 G HN 0.354 nan 8.290 nan 0.000 0.680 16 L N 0.854 122.052 121.223 -0.042 0.000 2.334 16 L HA 0.707 5.049 4.340 0.003 0.000 0.270 16 L C -0.715 176.024 176.870 -0.218 0.000 1.018 16 L CA -1.034 53.733 54.840 -0.122 0.000 0.811 16 L CB 2.502 44.522 42.059 -0.067 0.000 1.271 16 L HN -0.130 nan 8.230 nan 0.000 0.443 17 V N 1.519 121.164 119.914 -0.449 0.000 2.555 17 V HA 0.447 4.569 4.120 0.003 0.000 0.302 17 V C -0.603 175.209 176.094 -0.470 0.000 1.038 17 V CA -0.683 61.294 62.300 -0.538 0.000 0.887 17 V CB 1.996 33.178 31.823 -1.069 0.000 0.991 17 V HN 0.585 nan 8.190 nan 0.000 0.434 18 K N 3.278 123.539 120.400 -0.231 0.000 2.426 18 K HA 0.877 5.199 4.320 0.003 0.000 0.254 18 K C -0.827 175.758 176.600 -0.025 0.000 0.936 18 K CA -0.090 56.072 56.287 -0.209 0.000 0.801 18 K CB 2.099 34.523 32.500 -0.126 0.000 1.139 18 K HN 0.890 nan 8.250 nan 0.000 0.424 19 A N 1.636 124.373 122.820 -0.138 0.000 2.517 19 A HA 0.896 5.218 4.320 0.003 0.000 0.297 19 A C -0.559 177.048 177.584 0.039 0.000 1.050 19 A CA -0.075 52.020 52.037 0.096 0.000 0.694 19 A CB 1.565 20.576 19.000 0.019 0.000 1.277 19 A HN 0.734 nan 8.150 nan 0.000 0.400 20 G N -0.011 108.952 108.800 0.271 0.000 2.435 20 G HA2 0.591 4.553 3.960 0.003 0.000 0.296 20 G HA3 0.591 4.553 3.960 0.003 0.000 0.296 20 G C -1.637 173.249 174.900 -0.024 0.000 1.240 20 G CA -0.548 44.598 45.100 0.076 0.000 0.872 20 G HN 0.739 nan 8.290 nan 0.000 0.480 21 F N 1.253 121.428 119.950 0.375 0.000 2.480 21 F HA 0.752 5.280 4.527 0.003 0.000 0.329 21 F C 0.924 176.823 175.800 0.164 0.000 1.091 21 F CA -0.422 57.698 58.000 0.200 0.000 0.972 21 F CB 1.819 40.897 39.000 0.130 0.000 1.150 21 F HN 0.652 nan 8.300 nan 0.000 0.467 22 A N 1.235 124.206 122.820 0.252 0.000 2.466 22 A HA 0.443 4.765 4.320 0.003 0.000 0.238 22 A C 1.358 179.029 177.584 0.146 0.000 1.074 22 A CA 0.544 52.637 52.037 0.094 0.000 0.774 22 A CB -0.726 18.349 19.000 0.124 0.000 1.015 22 A HN 1.705 nan 8.150 nan 0.000 0.498 23 G N 0.933 109.780 108.800 0.077 0.000 2.234 23 G HA2 -0.219 3.742 3.960 0.003 0.000 0.260 23 G HA3 -0.219 3.742 3.960 0.003 0.000 0.260 23 G C 0.068 175.058 174.900 0.151 0.000 0.987 23 G CA 0.531 45.691 45.100 0.100 0.000 0.625 23 G HN 0.869 nan 8.290 nan 0.000 0.532 24 D N 0.713 121.267 120.400 0.257 0.000 2.354 24 D HA 0.415 5.057 4.640 0.003 0.000 0.247 24 D C 0.959 177.461 176.300 0.337 0.000 1.138 24 D CA 0.517 54.694 54.000 0.294 0.000 0.958 24 D CB 0.730 41.760 40.800 0.385 0.000 1.144 24 D HN 0.428 nan 8.370 nan 0.000 0.458 25 D N -1.665 118.882 120.400 0.245 0.000 2.368 25 D HA 0.383 5.025 4.640 0.003 0.000 0.218 25 D C -0.409 176.022 176.300 0.219 0.000 1.112 25 D CA -0.507 53.640 54.000 0.245 0.000 0.834 25 D CB 0.328 41.215 40.800 0.146 0.000 0.953 25 D HN 0.371 nan 8.370 nan 0.000 0.505 26 A N 0.597 123.474 122.820 0.095 0.000 2.594 26 A HA 0.561 4.883 4.320 0.003 0.000 0.296 26 A C -3.005 174.054 177.584 -0.874 0.000 1.061 26 A CA -1.425 50.428 52.037 -0.307 0.000 0.689 26 A CB 1.130 20.020 19.000 -0.182 0.000 1.280 26 A HN -0.015 nan 8.150 nan 0.000 0.406 27 P HA 0.251 nan 4.420 nan 0.000 0.271 27 P C 0.091 176.971 177.300 -0.700 0.000 1.220 27 P CA 0.011 62.137 63.100 -1.622 0.000 0.768 27 P CB 1.009 31.610 31.700 -1.830 0.000 0.848 28 R N 2.519 122.801 120.500 -0.365 0.000 2.153 28 R HA 0.157 4.499 4.340 0.003 0.000 0.218 28 R C 0.855 177.078 176.300 -0.128 0.000 1.072 28 R CA 0.938 56.953 56.100 -0.140 0.000 0.990 28 R CB -0.441 29.894 30.300 0.058 0.000 0.889 28 R HN 0.571 nan 8.270 nan 0.000 0.452 29 A N 0.190 122.913 122.820 -0.162 0.000 2.311 29 A HA 0.604 4.926 4.320 0.003 0.000 0.306 29 A C -1.346 176.194 177.584 -0.073 0.000 1.189 29 A CA -0.566 51.464 52.037 -0.012 0.000 0.791 29 A CB 1.491 20.546 19.000 0.092 0.000 1.172 29 A HN 0.013 nan 8.150 nan 0.000 0.481 30 V N 5.431 125.337 119.914 -0.013 0.000 2.532 30 V HA 0.838 4.960 4.120 0.003 0.000 0.294 30 V C -1.677 174.450 176.094 0.054 0.000 1.036 30 V CA -0.592 61.635 62.300 -0.122 0.000 0.876 30 V CB 0.816 32.511 31.823 -0.214 0.000 1.012 30 V HN 1.279 nan 8.190 nan 0.000 0.432 31 F N 4.938 124.849 119.950 -0.066 0.000 2.693 31 F HA 0.924 5.453 4.527 0.003 0.000 0.309 31 F C -3.271 172.487 175.800 -0.070 0.000 1.129 31 F CA -2.576 55.386 58.000 -0.063 0.000 0.948 31 F CB 1.293 40.244 39.000 -0.082 0.000 1.315 31 F HN 0.280 nan 8.300 nan 0.000 0.447 32 P HA 0.154 nan 4.420 nan 0.000 0.276 32 P C -0.229 177.083 177.300 0.020 0.000 1.230 32 P CA -0.185 62.934 63.100 0.030 0.000 0.776 32 P CB 1.410 33.131 31.700 0.035 0.000 0.888 33 S N 2.633 118.290 115.700 -0.071 0.000 3.811 33 S HA 0.243 4.715 4.470 0.003 0.000 0.205 33 S C 0.052 174.569 174.600 -0.139 0.000 1.445 33 S CA -0.396 57.751 58.200 -0.087 0.000 1.097 33 S CB -1.909 61.239 63.200 -0.087 0.000 1.350 33 S HN 0.248 nan 8.310 nan 0.000 0.471 34 I N -0.651 119.812 120.570 -0.179 0.000 2.545 34 I HA 0.673 4.845 4.170 0.003 0.000 0.292 34 I C -0.645 175.377 176.117 -0.158 0.000 1.040 34 I CA -1.153 59.971 61.300 -0.292 0.000 1.068 34 I CB 1.824 39.550 38.000 -0.456 0.000 1.251 34 I HN -0.137 nan 8.210 nan 0.000 0.424 35 V N 3.939 123.767 119.914 -0.143 0.000 2.495 35 V HA 0.866 4.988 4.120 0.003 0.000 0.298 35 V C 0.431 176.498 176.094 -0.045 0.000 1.031 35 V CA -0.383 61.878 62.300 -0.065 0.000 0.871 35 V CB 1.665 33.455 31.823 -0.055 0.000 0.988 35 V HN 1.052 nan 8.190 nan 0.000 0.432 36 G N 4.218 113.035 108.800 0.028 0.000 2.574 36 G HA2 0.690 4.651 3.960 0.003 0.000 0.306 36 G HA3 0.690 4.651 3.960 0.003 0.000 0.306 36 G C -0.657 174.332 174.900 0.149 0.000 1.334 36 G CA -0.610 44.532 45.100 0.071 0.000 0.954 36 G HN 0.611 nan 8.290 nan 0.000 0.500 37 R N 2.240 122.794 120.500 0.089 0.000 2.782 37 R HA 0.672 5.013 4.340 0.003 0.000 0.258 37 R C -2.204 174.152 176.300 0.093 0.000 1.055 37 R CA -1.394 54.761 56.100 0.091 0.000 1.065 37 R CB 2.211 32.534 30.300 0.038 0.000 1.172 37 R HN 0.391 nan 8.270 nan 0.000 0.510 38 P HA 0.355 nan 4.420 nan 0.000 0.317 38 P C -0.959 176.364 177.300 0.038 0.000 1.301 38 P CA -0.768 62.368 63.100 0.061 0.000 0.799 38 P CB 0.683 32.429 31.700 0.077 0.000 1.344 51 D N -0.732 119.595 120.400 -0.121 0.000 2.395 51 D HA 0.282 4.924 4.640 0.003 0.000 0.213 51 D C -0.488 175.723 176.300 -0.148 0.000 1.110 51 D CA -0.128 53.824 54.000 -0.080 0.000 0.835 51 D CB 0.717 41.491 40.800 -0.044 0.000 0.965 51 D HN -0.032 nan 8.370 nan 0.000 0.505 52 S N -0.512 114.948 115.700 -0.400 0.000 2.649 52 S HA 0.520 4.992 4.470 0.003 0.000 0.274 52 S C -2.073 172.139 174.600 -0.647 0.000 1.176 52 S CA -0.611 57.376 58.200 -0.354 0.000 0.988 52 S CB 0.471 63.532 63.200 -0.233 0.000 1.071 52 S HN 0.123 nan 8.310 nan 0.000 0.478 53 Y N 2.184 122.483 120.300 -0.002 0.000 2.457 53 Y HA 0.680 5.231 4.550 0.002 0.000 0.343 53 Y C -0.206 175.693 175.900 -0.003 0.000 0.994 53 Y CA -0.922 57.182 58.100 0.008 0.000 1.031 53 Y CB 1.886 40.344 38.460 -0.003 0.000 1.246 53 Y HN 0.379 nan 8.280 nan 0.000 0.449 54 V N 1.702 121.714 119.914 0.164 0.000 2.914 54 V HA 0.892 5.014 4.120 0.003 0.000 0.314 54 V C 0.475 176.479 176.094 -0.151 0.000 1.084 54 V CA -0.220 62.082 62.300 0.003 0.000 0.963 54 V CB 1.250 33.059 31.823 -0.023 0.000 1.025 54 V HN 1.114 nan 8.190 nan 0.000 0.432 55 G N 2.493 111.158 108.800 -0.227 0.000 2.514 55 G HA2 -0.231 3.730 3.960 0.003 0.000 0.265 55 G HA3 -0.231 3.730 3.960 0.003 0.000 0.265 55 G C 0.401 175.250 174.900 -0.084 0.000 1.150 55 G CA 0.624 45.567 45.100 -0.261 0.000 0.959 55 G HN 0.623 nan 8.290 nan 0.000 0.556 56 D N 0.838 121.200 120.400 -0.064 0.000 2.110 56 D HA -0.016 4.626 4.640 0.003 0.000 0.202 56 D C 1.842 178.138 176.300 -0.006 0.000 0.975 56 D CA 1.012 55.006 54.000 -0.010 0.000 0.839 56 D CB -0.231 40.576 40.800 0.010 0.000 0.996 56 D HN 0.536 nan 8.370 nan 0.000 0.464 57 E N 0.505 120.717 120.200 0.019 0.000 2.565 57 E HA 0.027 4.379 4.350 0.003 0.000 0.212 57 E C 0.219 176.831 176.600 0.020 0.000 1.341 57 E CA -0.155 56.260 56.400 0.026 0.000 1.236 57 E CB -0.040 29.707 29.700 0.077 0.000 1.246 57 E HN 0.122 nan 8.360 nan 0.000 0.446 58 A N 0.247 123.062 122.820 -0.008 0.000 2.530 58 A HA 0.015 4.337 4.320 0.003 0.000 0.214 58 A C 1.628 179.178 177.584 -0.057 0.000 1.352 58 A CA 0.085 52.108 52.037 -0.022 0.000 1.035 58 A CB 0.302 19.315 19.000 0.021 0.000 1.296 58 A HN 0.260 nan 8.150 nan 0.000 0.563 59 Q N 0.278 120.049 119.800 -0.048 0.000 2.084 59 Q HA 0.006 4.348 4.340 0.003 0.000 0.194 59 Q C 1.959 177.932 176.000 -0.046 0.000 0.969 59 Q CA 2.342 58.120 55.803 -0.043 0.000 0.829 59 Q CB -0.638 28.085 28.738 -0.024 0.000 0.904 59 Q HN 0.341 nan 8.270 nan 0.000 0.464 60 S N 0.057 115.732 115.700 -0.042 0.000 2.444 60 S HA -0.378 4.094 4.470 0.003 0.000 0.274 60 S C 1.799 176.352 174.600 -0.078 0.000 1.130 60 S CA 2.359 60.529 58.200 -0.051 0.000 1.243 60 S CB -0.382 62.788 63.200 -0.051 0.000 1.166 60 S HN 0.553 nan 8.310 nan 0.000 0.439 61 K N 0.375 120.701 120.400 -0.123 0.000 2.057 61 K HA -0.072 4.249 4.320 0.003 0.000 0.206 61 K C 2.222 178.749 176.600 -0.123 0.000 1.050 61 K CA 0.953 57.133 56.287 -0.179 0.000 0.935 61 K CB -0.320 31.968 32.500 -0.354 0.000 0.715 61 K HN 0.471 nan 8.250 nan 0.000 0.439 62 R N 0.404 120.852 120.500 -0.088 0.000 2.586 62 R HA -0.352 3.990 4.340 0.003 0.000 0.190 62 R C 1.971 178.242 176.300 -0.048 0.000 0.775 62 R CA 2.332 58.398 56.100 -0.056 0.000 0.624 62 R CB -1.466 28.811 30.300 -0.038 0.000 0.780 62 R HN 0.409 nan 8.270 nan 0.000 0.363 63 G N 0.604 109.375 108.800 -0.048 0.000 2.587 63 G HA2 -0.304 3.657 3.960 0.003 0.000 0.217 63 G HA3 -0.304 3.657 3.960 0.003 0.000 0.217 63 G C 1.520 176.398 174.900 -0.037 0.000 1.240 63 G CA 0.987 46.065 45.100 -0.037 0.000 0.794 63 G HN 0.470 nan 8.290 nan 0.000 0.580 64 I N 0.521 121.058 120.570 -0.056 0.000 2.657 64 I HA -0.010 4.162 4.170 0.003 0.000 0.261 64 I C 0.395 176.499 176.117 -0.021 0.000 1.212 64 I CA 0.399 61.672 61.300 -0.044 0.000 1.453 64 I CB 0.003 37.963 38.000 -0.067 0.000 1.092 64 I HN 0.176 nan 8.210 nan 0.000 0.452 65 L N -2.170 119.036 121.223 -0.029 0.000 2.327 65 L HA 0.564 4.906 4.340 0.003 0.000 0.258 65 L C -0.408 176.461 176.870 -0.002 0.000 1.024 65 L CA -0.516 54.325 54.840 0.002 0.000 0.825 65 L CB 1.124 43.199 42.059 0.026 0.000 1.386 65 L HN -0.197 nan 8.230 nan 0.000 0.417 66 T N -0.078 114.481 114.554 0.009 0.000 2.743 66 T HA 0.626 4.978 4.350 0.003 0.000 0.292 66 T C 0.090 174.782 174.700 -0.013 0.000 0.972 66 T CA -0.538 61.562 62.100 0.001 0.000 0.967 66 T CB 0.453 69.325 68.868 0.007 0.000 0.926 66 T HN 0.612 nan 8.240 nan 0.000 0.459 67 L N 3.564 124.768 121.223 -0.032 0.000 2.477 67 L HA 0.306 4.648 4.340 0.003 0.000 0.272 67 L C 0.656 177.479 176.870 -0.079 0.000 1.157 67 L CA 0.035 54.824 54.840 -0.084 0.000 0.889 67 L CB 0.158 42.144 42.059 -0.122 0.000 1.158 67 L HN 0.592 nan 8.230 nan 0.000 0.473 68 K N 3.460 123.793 120.400 -0.112 0.000 2.259 68 K HA 0.444 4.765 4.320 0.003 0.000 0.249 68 K C -1.403 175.102 176.600 -0.158 0.000 0.942 68 K CA -0.713 55.532 56.287 -0.071 0.000 0.816 68 K CB 2.064 34.542 32.500 -0.036 0.000 1.155 68 K HN 0.232 nan 8.250 nan 0.000 0.428 69 Y N 2.146 122.395 120.300 -0.085 0.000 2.491 69 Y HA 0.168 4.720 4.550 0.003 0.000 0.334 69 Y C -1.655 174.158 175.900 -0.146 0.000 0.969 69 Y CA -2.029 56.004 58.100 -0.112 0.000 1.241 69 Y CB 1.087 39.473 38.460 -0.123 0.000 1.105 69 Y HN 0.552 nan 8.280 nan 0.000 0.503 70 P HA -0.148 nan 4.420 nan 0.000 0.218 70 P C -0.175 177.011 177.300 -0.190 0.000 1.148 70 P CA 1.504 64.515 63.100 -0.148 0.000 0.822 70 P CB 0.466 32.044 31.700 -0.204 0.000 0.784 71 I N -0.112 120.375 120.570 -0.138 0.000 2.336 71 I HA 0.189 4.361 4.170 0.003 0.000 0.292 71 I C 0.341 176.368 176.117 -0.150 0.000 0.991 71 I CA -0.421 60.783 61.300 -0.159 0.000 1.227 71 I CB 1.445 39.361 38.000 -0.139 0.000 1.366 71 I HN -0.240 nan 8.210 nan 0.000 0.466 72 E N 4.953 125.040 120.200 -0.189 0.000 2.165 72 E HA 0.359 4.711 4.350 0.003 0.000 0.266 72 E C -0.753 175.710 176.600 -0.227 0.000 0.889 72 E CA -0.678 55.538 56.400 -0.307 0.000 0.756 72 E CB 0.810 30.345 29.700 -0.276 0.000 1.131 72 E HN 0.602 nan 8.360 nan 0.000 0.411 73 H N 1.822 120.838 119.070 -0.091 0.000 2.820 73 H HA -0.247 4.311 4.556 0.003 0.000 0.295 73 H C 1.089 176.399 175.328 -0.030 0.000 1.187 73 H CA 0.572 56.577 56.048 -0.072 0.000 1.144 73 H CB -1.316 28.401 29.762 -0.074 0.000 1.354 73 H HN 1.014 nan 8.280 nan 0.000 0.395 74 G N -0.951 107.864 108.800 0.024 0.000 2.212 74 G HA2 -0.342 3.620 3.960 0.003 0.000 0.266 74 G HA3 -0.342 3.620 3.960 0.003 0.000 0.266 74 G C 0.325 175.238 174.900 0.020 0.000 0.978 74 G CA 0.401 45.522 45.100 0.035 0.000 0.632 74 G HN 0.461 nan 8.290 nan 0.000 0.537 75 I N 1.473 122.050 120.570 0.011 0.000 2.396 75 I HA 0.383 4.555 4.170 0.003 0.000 0.292 75 I C 1.175 177.208 176.117 -0.139 0.000 0.999 75 I CA -1.242 60.041 61.300 -0.030 0.000 1.310 75 I CB 1.174 39.175 38.000 0.001 0.000 1.404 75 I HN -0.007 nan 8.210 nan 0.000 0.496 76 I N 5.492 125.931 120.570 -0.218 0.000 2.505 76 I HA -0.035 4.137 4.170 0.003 0.000 0.287 76 I C 1.374 177.077 176.117 -0.691 0.000 1.104 76 I CA 0.334 61.352 61.300 -0.471 0.000 1.387 76 I CB 0.641 38.286 38.000 -0.591 0.000 1.404 76 I HN 0.738 nan 8.210 nan 0.000 0.528 77 T N 0.759 114.983 114.554 -0.551 0.000 2.971 77 T HA 0.123 4.474 4.350 0.003 0.000 0.252 77 T C 0.466 174.925 174.700 -0.401 0.000 1.022 77 T CA -0.240 61.602 62.100 -0.431 0.000 0.980 77 T CB 0.005 68.746 68.868 -0.212 0.000 1.044 77 T HN 0.473 nan 8.240 nan 0.000 0.501 78 N N 0.021 118.462 118.700 -0.432 0.000 2.577 78 N HA 0.228 4.970 4.740 0.003 0.000 0.275 78 N C 0.105 175.479 175.510 -0.226 0.000 1.091 78 N CA -0.829 52.084 53.050 -0.229 0.000 0.843 78 N CB 0.497 38.922 38.487 -0.104 0.000 1.295 78 N HN 0.083 nan 8.380 nan 0.000 0.530 79 W N 1.509 122.803 121.300 -0.010 0.000 2.342 79 W HA -0.156 4.505 4.660 0.003 0.000 0.297 79 W C 0.537 177.059 176.519 0.006 0.000 1.213 79 W CA 1.248 58.593 57.345 -0.001 0.000 1.251 79 W CB -0.226 29.268 29.460 0.057 0.000 1.136 79 W HN 0.626 nan 8.180 nan 0.000 0.526 80 D N -0.034 120.490 120.400 0.207 0.000 2.149 80 D HA -0.192 4.450 4.640 0.003 0.000 0.198 80 D C 1.337 177.679 176.300 0.069 0.000 0.990 80 D CA 1.796 55.875 54.000 0.133 0.000 0.839 80 D CB -0.680 40.175 40.800 0.092 0.000 0.948 80 D HN 0.103 nan 8.370 nan 0.000 0.460 81 D N -0.746 119.655 120.400 0.001 0.000 2.162 81 D HA -0.052 4.590 4.640 0.003 0.000 0.203 81 D C 1.881 178.122 176.300 -0.099 0.000 0.967 81 D CA 0.427 54.400 54.000 -0.045 0.000 0.840 81 D CB -0.026 40.729 40.800 -0.075 0.000 0.972 81 D HN -0.044 nan 8.370 nan 0.000 0.482 82 M N 0.848 120.324 119.600 -0.207 0.000 2.163 82 M HA -0.189 4.293 4.480 0.003 0.000 0.258 82 M C 1.850 177.965 176.300 -0.308 0.000 1.071 82 M CA 1.519 56.535 55.300 -0.473 0.000 1.093 82 M CB -0.921 31.256 32.600 -0.705 0.000 1.285 82 M HN 0.079 nan 8.290 nan 0.000 0.420 83 E N 0.054 120.309 120.200 0.093 0.000 2.239 83 E HA -0.318 4.034 4.350 0.003 0.000 0.240 83 E C 1.945 178.807 176.600 0.437 0.000 1.079 83 E CA 2.467 59.152 56.400 0.475 0.000 0.991 83 E CB -0.492 29.409 29.700 0.336 0.000 0.863 83 E HN 0.346 nan 8.360 nan 0.000 0.491 84 K N 0.306 120.837 120.400 0.218 0.000 2.044 84 K HA -0.132 4.190 4.320 0.003 0.000 0.210 84 K C 2.149 178.902 176.600 0.254 0.000 1.049 84 K CA 0.925 57.331 56.287 0.197 0.000 0.927 84 K CB -0.432 32.111 32.500 0.072 0.000 0.713 84 K HN 0.163 nan 8.250 nan 0.000 0.443 85 I N -0.390 120.242 120.570 0.102 0.000 2.091 85 I HA -0.323 3.849 4.170 0.003 0.000 0.239 85 I C 2.076 178.293 176.117 0.168 0.000 1.061 85 I CA 1.536 62.866 61.300 0.050 0.000 1.317 85 I CB -1.006 36.881 38.000 -0.189 0.000 1.031 85 I HN 0.311 nan 8.210 nan 0.000 0.401 86 W N 0.719 122.040 121.300 0.034 0.000 2.338 86 W HA -0.223 4.438 4.660 0.002 0.000 0.304 86 W C 2.785 179.131 176.519 -0.288 0.000 1.212 86 W CA 1.592 58.763 57.345 -0.291 0.000 1.264 86 W CB -1.501 27.741 29.460 -0.363 0.000 1.142 86 W HN 0.419 nan 8.180 nan 0.000 0.512 87 H N -1.234 118.108 119.070 0.454 0.000 2.253 87 H HA -0.251 4.307 4.556 0.003 0.000 0.296 87 H C 2.593 178.186 175.328 0.441 0.000 1.067 87 H CA 2.637 59.082 56.048 0.660 0.000 1.245 87 H CB -0.924 29.253 29.762 0.692 0.000 1.364 87 H HN -0.086 nan 8.280 nan 0.000 0.494 88 H N -0.164 119.186 119.070 0.466 0.000 2.414 88 H HA -0.180 4.378 4.556 0.003 0.000 0.290 88 H C 1.727 177.092 175.328 0.062 0.000 1.125 88 H CA 2.177 58.363 56.048 0.230 0.000 1.207 88 H CB -0.434 29.362 29.762 0.057 0.000 1.356 88 H HN 0.498 nan 8.280 nan 0.000 0.494 89 T N 0.269 114.949 114.554 0.209 0.000 2.701 89 T HA -0.092 4.260 4.350 0.003 0.000 0.263 89 T C 2.135 176.796 174.700 -0.065 0.000 1.040 89 T CA 1.414 63.559 62.100 0.073 0.000 1.147 89 T CB -0.695 68.138 68.868 -0.058 0.000 0.865 89 T HN 0.300 nan 8.240 nan 0.000 0.426 90 F N -0.004 119.854 119.950 -0.154 0.000 2.046 90 F HA -0.139 4.389 4.527 0.002 0.000 0.297 90 F C 2.269 177.839 175.800 -0.384 0.000 1.123 90 F CA 1.185 58.940 58.000 -0.409 0.000 1.199 90 F CB -0.341 38.210 39.000 -0.747 0.000 0.972 90 F HN 0.200 nan 8.300 nan 0.000 0.474 91 Y N -0.748 119.614 120.300 0.103 0.000 2.266 91 Y HA -0.003 4.548 4.550 0.002 0.000 0.294 91 Y C 2.000 177.861 175.900 -0.065 0.000 1.127 91 Y CA 0.986 59.091 58.100 0.008 0.000 1.140 91 Y CB -0.756 37.685 38.460 -0.031 0.000 1.071 91 Y HN -0.016 nan 8.280 nan 0.000 0.525 92 N N -0.315 118.358 118.700 -0.045 0.000 2.354 92 N HA -0.101 4.641 4.740 0.003 0.000 0.179 92 N C 1.316 176.696 175.510 -0.216 0.000 1.021 92 N CA 0.865 53.737 53.050 -0.296 0.000 0.887 92 N CB 0.119 38.091 38.487 -0.859 0.000 0.974 92 N HN 0.295 nan 8.380 nan 0.000 0.437 93 E N 1.056 121.179 120.200 -0.127 0.000 2.075 93 E HA 0.123 4.475 4.350 0.003 0.000 0.193 93 E C 2.137 178.743 176.600 0.010 0.000 0.950 93 E CA 0.337 56.721 56.400 -0.027 0.000 0.859 93 E CB -0.137 29.569 29.700 0.011 0.000 0.846 93 E HN 0.240 nan 8.360 nan 0.000 0.467 94 L N 0.028 121.246 121.223 -0.008 0.000 2.179 94 L HA 0.075 4.417 4.340 0.003 0.000 0.208 94 L C 0.585 177.502 176.870 0.078 0.000 1.096 94 L CA 0.483 55.295 54.840 -0.046 0.000 0.779 94 L CB -0.077 41.862 42.059 -0.200 0.000 0.922 94 L HN 0.146 nan 8.230 nan 0.000 0.443 95 R N -1.014 119.520 120.500 0.058 0.000 3.644 95 R HA -0.119 4.222 4.340 0.003 0.000 0.308 95 R C -0.364 176.005 176.300 0.115 0.000 1.161 95 R CA 0.444 56.603 56.100 0.099 0.000 0.819 95 R CB -2.337 28.029 30.300 0.109 0.000 1.363 95 R HN 0.359 nan 8.270 nan 0.000 0.479 96 V N -3.929 116.016 119.914 0.052 0.000 3.285 96 V HA 0.997 5.119 4.120 0.003 0.000 0.302 96 V C 0.032 176.098 176.094 -0.047 0.000 1.247 96 V CA -0.442 61.903 62.300 0.076 0.000 1.035 96 V CB 2.052 33.852 31.823 -0.039 0.000 1.223 96 V HN 0.144 nan 8.190 nan 0.000 0.475 97 A N -0.384 122.452 122.820 0.028 0.000 2.332 97 A HA 0.786 5.108 4.320 0.003 0.000 0.300 97 A C -1.721 175.739 177.584 -0.205 0.000 1.153 97 A CA -1.630 50.339 52.037 -0.114 0.000 0.764 97 A CB 1.197 20.245 19.000 0.080 0.000 1.174 97 A HN 0.639 nan 8.150 nan 0.000 0.467 98 P HA -0.277 nan 4.420 nan 0.000 0.223 98 P C 0.729 177.862 177.300 -0.278 0.000 1.153 98 P CA 1.977 64.645 63.100 -0.718 0.000 0.853 98 P CB 0.321 31.664 31.700 -0.595 0.000 0.777 99 E N -1.152 118.969 120.200 -0.131 0.000 2.250 99 E HA -0.053 4.299 4.350 0.003 0.000 0.192 99 E C 1.536 178.075 176.600 -0.102 0.000 0.986 99 E CA 0.647 57.004 56.400 -0.071 0.000 0.849 99 E CB -0.511 29.173 29.700 -0.027 0.000 0.797 99 E HN 0.396 nan 8.360 nan 0.000 0.482 100 E N -0.383 119.734 120.200 -0.139 0.000 2.489 100 E HA 0.081 4.433 4.350 0.003 0.000 0.193 100 E C -0.569 175.711 176.600 -0.532 0.000 1.057 100 E CA 0.196 56.402 56.400 -0.324 0.000 0.866 100 E CB 0.197 29.644 29.700 -0.422 0.000 0.916 100 E HN 0.309 nan 8.360 nan 0.000 0.500 101 H N -1.025 117.959 119.070 -0.143 0.000 2.947 101 H HA 0.243 4.801 4.556 0.002 0.000 0.354 101 H C -2.638 172.544 175.328 -0.243 0.000 1.085 101 H CA -2.087 53.871 56.048 -0.150 0.000 1.253 101 H CB 1.645 31.351 29.762 -0.093 0.000 1.757 101 H HN -0.069 nan 8.280 nan 0.000 0.523 102 P HA 0.301 nan 4.420 nan 0.000 0.278 102 P C -0.702 176.384 177.300 -0.357 0.000 1.266 102 P CA -0.621 62.147 63.100 -0.554 0.000 0.807 102 P CB 0.987 31.885 31.700 -1.338 0.000 1.094 103 T N 0.835 115.259 114.554 -0.217 0.000 3.031 103 T HA 0.422 4.774 4.350 0.003 0.000 0.305 103 T C -0.740 174.236 174.700 0.459 0.000 0.985 103 T CA -0.397 61.785 62.100 0.137 0.000 1.008 103 T CB 0.356 69.234 68.868 0.017 0.000 1.005 103 T HN 0.240 nan 8.240 nan 0.000 0.444 104 L N 4.941 126.416 121.223 0.421 0.000 2.289 104 L HA 0.721 5.063 4.340 0.003 0.000 0.285 104 L C -1.285 175.643 176.870 0.097 0.000 1.049 104 L CA -0.641 54.371 54.840 0.287 0.000 0.804 104 L CB 0.508 42.647 42.059 0.133 0.000 1.195 104 L HN 0.566 nan 8.230 nan 0.000 0.428 105 L N 3.755 125.016 121.223 0.063 0.000 2.370 105 L HA 0.619 4.961 4.340 0.003 0.000 0.266 105 L C 0.055 176.934 176.870 0.014 0.000 1.002 105 L CA -0.701 54.148 54.840 0.016 0.000 0.818 105 L CB 2.289 44.332 42.059 -0.026 0.000 1.325 105 L HN 0.640 nan 8.230 nan 0.000 0.418 106 T N -1.285 113.287 114.554 0.030 0.000 2.937 106 T HA 0.740 5.092 4.350 0.003 0.000 0.283 106 T C -0.670 174.049 174.700 0.032 0.000 1.012 106 T CA -0.624 61.486 62.100 0.016 0.000 0.997 106 T CB 2.299 71.180 68.868 0.022 0.000 1.136 106 T HN 0.813 nan 8.240 nan 0.000 0.551 107 E N -0.220 119.984 120.200 0.007 0.000 2.388 107 E HA 0.540 4.891 4.350 0.003 0.000 0.282 107 E C -1.228 175.358 176.600 -0.024 0.000 1.026 107 E CA -1.373 55.032 56.400 0.008 0.000 0.820 107 E CB 1.241 30.942 29.700 0.000 0.000 1.226 107 E HN 0.954 nan 8.360 nan 0.000 0.432 108 A N 2.913 125.720 122.820 -0.022 0.000 2.366 108 A HA 0.515 4.836 4.320 0.003 0.000 0.249 108 A C -2.132 175.370 177.584 -0.135 0.000 1.084 108 A CA -1.115 50.880 52.037 -0.069 0.000 0.794 108 A CB -0.258 18.744 19.000 0.002 0.000 1.034 108 A HN 0.540 nan 8.150 nan 0.000 0.491 109 P HA 0.176 nan 4.420 nan 0.000 0.267 109 P C -0.194 176.997 177.300 -0.183 0.000 1.200 109 P CA 0.336 63.276 63.100 -0.267 0.000 0.772 109 P CB 0.222 31.647 31.700 -0.459 0.000 0.855 110 L N -1.754 119.410 121.223 -0.099 0.000 3.632 110 L HA -0.242 4.100 4.340 0.003 0.000 0.510 110 L C 0.233 177.096 176.870 -0.012 0.000 1.299 110 L CA 0.121 54.938 54.840 -0.037 0.000 0.829 110 L CB -2.019 40.036 42.059 -0.008 0.000 1.559 110 L HN 0.503 nan 8.230 nan 0.000 0.857 111 N N 1.728 120.415 118.700 -0.022 0.000 2.426 111 N HA 0.550 5.292 4.740 0.003 0.000 0.275 111 N C -2.170 173.351 175.510 0.018 0.000 1.019 111 N CA -1.667 51.389 53.050 0.011 0.000 0.941 111 N CB 1.237 39.727 38.487 0.004 0.000 1.123 111 N HN 0.006 nan 8.380 nan 0.000 0.486 112 P HA 0.147 nan 4.420 nan 0.000 0.274 112 P C 0.361 177.699 177.300 0.063 0.000 1.237 112 P CA -0.279 62.858 63.100 0.062 0.000 0.793 112 P CB 0.717 32.474 31.700 0.094 0.000 0.977 113 K N 0.783 121.218 120.400 0.059 0.000 2.152 113 K HA -0.170 4.152 4.320 0.003 0.000 0.206 113 K C 1.586 178.264 176.600 0.130 0.000 1.048 113 K CA 1.759 58.093 56.287 0.080 0.000 0.933 113 K CB -0.936 31.678 32.500 0.190 0.000 0.721 113 K HN 0.324 nan 8.250 nan 0.000 0.447 114 A N 2.080 124.970 122.820 0.118 0.000 1.898 114 A HA -0.138 4.183 4.320 0.003 0.000 0.216 114 A C 1.845 179.485 177.584 0.094 0.000 1.181 114 A CA 1.454 53.545 52.037 0.090 0.000 0.620 114 A CB -0.661 18.381 19.000 0.070 0.000 0.819 114 A HN 0.496 nan 8.150 nan 0.000 0.442 115 N N -0.423 118.404 118.700 0.212 0.000 2.084 115 N HA -0.179 4.563 4.740 0.003 0.000 0.190 115 N C 1.998 177.652 175.510 0.241 0.000 1.030 115 N CA 1.308 54.586 53.050 0.379 0.000 0.849 115 N CB -0.267 38.493 38.487 0.456 0.000 1.012 115 N HN 0.440 nan 8.380 nan 0.000 0.423 116 R N 1.321 121.908 120.500 0.145 0.000 2.097 116 R HA -0.147 4.195 4.340 0.003 0.000 0.236 116 R C 2.118 178.473 176.300 0.091 0.000 1.135 116 R CA 1.416 57.565 56.100 0.081 0.000 0.934 116 R CB -0.340 29.952 30.300 -0.014 0.000 0.846 116 R HN 0.352 nan 8.270 nan 0.000 0.431 117 E N 0.492 120.763 120.200 0.118 0.000 2.086 117 E HA -0.221 4.131 4.350 0.003 0.000 0.200 117 E C 1.892 178.515 176.600 0.037 0.000 1.012 117 E CA 1.578 58.044 56.400 0.109 0.000 0.812 117 E CB 0.053 29.824 29.700 0.119 0.000 0.743 117 E HN 0.219 nan 8.360 nan 0.000 0.453 118 K N -0.231 120.149 120.400 -0.034 0.000 2.362 118 K HA -0.059 4.263 4.320 0.003 0.000 0.200 118 K C 2.015 178.607 176.600 -0.012 0.000 1.046 118 K CA 0.560 56.755 56.287 -0.152 0.000 0.952 118 K CB -0.005 32.144 32.500 -0.586 0.000 0.753 118 K HN 0.217 nan 8.250 nan 0.000 0.466 119 M N 0.346 120.006 119.600 0.100 0.000 2.156 119 M HA -0.149 4.333 4.480 0.003 0.000 0.264 119 M C 1.639 177.883 176.300 -0.095 0.000 1.067 119 M CA 1.472 56.856 55.300 0.140 0.000 1.131 119 M CB -0.162 32.538 32.600 0.168 0.000 1.368 119 M HN 0.128 nan 8.290 nan 0.000 0.416 120 T N 0.872 115.350 114.554 -0.127 0.000 2.486 120 T HA -0.273 4.079 4.350 0.003 0.000 0.257 120 T C 1.536 176.023 174.700 -0.356 0.000 1.175 120 T CA 1.932 63.861 62.100 -0.286 0.000 1.207 120 T CB -0.892 67.905 68.868 -0.118 0.000 0.864 120 T HN 0.489 nan 8.240 nan 0.000 0.405 121 Q N 0.890 120.559 119.800 -0.219 0.000 1.991 121 Q HA -0.182 4.160 4.340 0.003 0.000 0.213 121 Q C 2.474 178.448 176.000 -0.043 0.000 1.022 121 Q CA 2.090 57.823 55.803 -0.117 0.000 0.877 121 Q CB -0.835 27.938 28.738 0.059 0.000 0.970 121 Q HN 0.530 nan 8.270 nan 0.000 0.414 122 I N -0.240 120.346 120.570 0.028 0.000 2.236 122 I HA -0.321 3.851 4.170 0.003 0.000 0.249 122 I C 2.482 178.719 176.117 0.199 0.000 1.102 122 I CA 1.258 62.653 61.300 0.157 0.000 1.365 122 I CB -0.272 37.932 38.000 0.341 0.000 1.051 122 I HN 0.303 nan 8.210 nan 0.000 0.420 123 M N 0.047 119.619 119.600 -0.047 0.000 2.156 123 M HA -0.052 4.429 4.480 0.003 0.000 0.264 123 M C 1.843 178.089 176.300 -0.090 0.000 1.067 123 M CA 1.905 57.116 55.300 -0.149 0.000 1.131 123 M CB -0.370 31.916 32.600 -0.523 0.000 1.368 123 M HN 0.033 nan 8.290 nan 0.000 0.416 124 F N 0.375 120.261 119.950 -0.106 0.000 2.044 124 F HA -0.067 4.461 4.527 0.003 0.000 0.287 124 F C 1.301 177.096 175.800 -0.008 0.000 1.155 124 F CA 0.452 58.386 58.000 -0.109 0.000 1.152 124 F CB -0.591 38.212 39.000 -0.329 0.000 1.013 124 F HN 0.007 nan 8.300 nan 0.000 0.478 125 E N 0.573 120.909 120.200 0.228 0.000 3.265 125 E HA -0.008 4.344 4.350 0.003 0.000 0.262 125 E C -0.053 176.599 176.600 0.087 0.000 1.480 125 E CA 0.481 56.982 56.400 0.169 0.000 1.548 125 E CB -0.502 29.314 29.700 0.192 0.000 1.330 125 E HN 0.468 nan 8.360 nan 0.000 0.431 126 T N -1.583 113.005 114.554 0.057 0.000 3.786 126 T HA 0.024 4.375 4.350 0.003 0.000 0.312 126 T C 0.738 175.339 174.700 -0.165 0.000 0.902 126 T CA -0.341 61.697 62.100 -0.104 0.000 1.133 126 T CB -0.317 68.397 68.868 -0.257 0.000 1.109 126 T HN 0.149 nan 8.240 nan 0.000 0.521 127 F N 2.190 122.202 119.950 0.102 0.000 2.582 127 F HA 0.446 4.975 4.527 0.003 0.000 0.290 127 F C 1.184 176.975 175.800 -0.015 0.000 1.115 127 F CA 0.273 58.309 58.000 0.060 0.000 1.445 127 F CB 0.242 39.275 39.000 0.056 0.000 1.126 127 F HN 0.200 nan 8.300 nan 0.000 0.574 128 N N 1.469 120.287 118.700 0.196 0.000 2.643 128 N HA -0.156 4.586 4.740 0.003 0.000 0.267 128 N C -1.199 174.371 175.510 0.100 0.000 1.158 128 N CA 0.476 53.617 53.050 0.151 0.000 0.684 128 N CB -0.877 37.671 38.487 0.102 0.000 0.879 128 N HN 0.127 nan 8.380 nan 0.000 0.553 129 V N 0.437 120.439 119.914 0.146 0.000 2.513 129 V HA 0.578 4.699 4.120 0.003 0.000 0.299 129 V C -1.091 175.099 176.094 0.160 0.000 1.035 129 V CA -1.424 60.904 62.300 0.046 0.000 0.889 129 V CB 1.574 33.350 31.823 -0.078 0.000 0.988 129 V HN 0.107 nan 8.190 nan 0.000 0.440 130 P HA 0.012 nan 4.420 nan 0.000 0.216 130 P C 0.477 177.850 177.300 0.123 0.000 1.150 130 P CA 2.001 65.118 63.100 0.030 0.000 0.837 130 P CB 0.413 32.066 31.700 -0.078 0.000 0.786 131 A N -1.109 121.759 122.820 0.079 0.000 2.594 131 A HA 0.792 5.114 4.320 0.003 0.000 0.291 131 A C -0.680 176.990 177.584 0.142 0.000 1.105 131 A CA -0.619 51.514 52.037 0.161 0.000 0.694 131 A CB 1.346 20.246 19.000 -0.168 0.000 1.291 131 A HN 0.110 nan 8.150 nan 0.000 0.410 132 M N -0.490 119.341 119.600 0.385 0.000 2.721 132 M HA 0.846 5.328 4.480 0.003 0.000 0.271 132 M C -1.293 175.395 176.300 0.647 0.000 1.259 132 M CA -0.505 55.038 55.300 0.405 0.000 0.835 132 M CB 1.475 33.997 32.600 -0.129 0.000 1.689 132 M HN 0.885 nan 8.290 nan 0.000 0.470 133 Y N -0.248 120.236 120.300 0.306 0.000 2.597 133 Y HA 0.833 5.385 4.550 0.003 0.000 0.340 133 Y C -1.948 173.958 175.900 0.011 0.000 1.097 133 Y CA -0.902 57.244 58.100 0.077 0.000 1.037 133 Y CB 2.250 40.648 38.460 -0.103 0.000 1.305 133 Y HN 0.728 nan 8.280 nan 0.000 0.463 134 V N 3.051 122.598 119.914 -0.612 0.000 2.525 134 V HA 0.885 5.007 4.120 0.003 0.000 0.299 134 V C -0.613 175.249 176.094 -0.386 0.000 1.034 134 V CA -0.621 61.471 62.300 -0.346 0.000 0.863 134 V CB 0.931 32.608 31.823 -0.242 0.000 0.999 134 V HN 0.881 nan 8.190 nan 0.000 0.423 135 A N 4.845 127.596 122.820 -0.115 0.000 2.355 135 A HA 0.918 5.240 4.320 0.003 0.000 0.324 135 A C -0.508 177.037 177.584 -0.065 0.000 1.117 135 A CA -0.752 51.256 52.037 -0.048 0.000 0.785 135 A CB 0.988 20.015 19.000 0.044 0.000 1.254 135 A HN 0.802 nan 8.150 nan 0.000 0.453 136 I N 1.310 121.836 120.570 -0.072 0.000 2.696 136 I HA -0.007 4.165 4.170 0.003 0.000 0.284 136 I C 1.600 177.689 176.117 -0.047 0.000 1.129 136 I CA 0.170 61.428 61.300 -0.069 0.000 1.410 136 I CB 0.874 38.825 38.000 -0.081 0.000 1.399 136 I HN 0.920 nan 8.210 nan 0.000 0.579 137 Q N 3.634 123.409 119.800 -0.041 0.000 2.050 137 Q HA -0.207 4.134 4.340 0.003 0.000 0.202 137 Q C 2.176 178.173 176.000 -0.004 0.000 0.980 137 Q CA 2.193 57.989 55.803 -0.013 0.000 0.840 137 Q CB -0.168 28.569 28.738 -0.002 0.000 0.898 137 Q HN 0.885 nan 8.270 nan 0.000 0.424 138 A N -0.135 122.672 122.820 -0.021 0.000 1.969 138 A HA -0.128 4.194 4.320 0.003 0.000 0.218 138 A C 2.282 179.872 177.584 0.010 0.000 1.169 138 A CA 1.173 53.208 52.037 -0.003 0.000 0.635 138 A CB -0.641 18.346 19.000 -0.022 0.000 0.810 138 A HN 0.232 nan 8.150 nan 0.000 0.445 139 V N 0.155 120.067 119.914 -0.004 0.000 2.287 139 V HA -0.280 3.842 4.120 0.003 0.000 0.248 139 V C 2.570 178.682 176.094 0.030 0.000 1.053 139 V CA 2.083 64.386 62.300 0.005 0.000 1.027 139 V CB -0.717 31.091 31.823 -0.025 0.000 0.646 139 V HN 0.596 nan 8.190 nan 0.000 0.447 140 L N -0.405 120.827 121.223 0.014 0.000 2.083 140 L HA -0.177 4.164 4.340 0.003 0.000 0.209 140 L C 2.659 179.591 176.870 0.104 0.000 1.083 140 L CA 1.812 56.679 54.840 0.044 0.000 0.752 140 L CB -0.584 41.475 42.059 -0.001 0.000 0.899 140 L HN 0.337 nan 8.230 nan 0.000 0.433 141 S N -0.206 115.537 115.700 0.071 0.000 2.402 141 S HA -0.131 4.341 4.470 0.003 0.000 0.229 141 S C 1.795 176.436 174.600 0.068 0.000 1.021 141 S CA 0.870 59.112 58.200 0.071 0.000 0.974 141 S CB -0.075 63.160 63.200 0.057 0.000 0.800 141 S HN 0.279 nan 8.310 nan 0.000 0.484 142 L N 0.311 121.579 121.223 0.075 0.000 2.179 142 L HA 0.150 4.491 4.340 0.003 0.000 0.208 142 L C 1.858 178.787 176.870 0.097 0.000 1.096 142 L CA 1.570 56.452 54.840 0.070 0.000 0.779 142 L CB -0.784 41.314 42.059 0.064 0.000 0.922 142 L HN 0.465 nan 8.230 nan 0.000 0.443 143 Y N 0.314 120.598 120.300 -0.026 0.000 2.263 143 Y HA 0.022 4.574 4.550 0.003 0.000 0.292 143 Y C 2.272 178.151 175.900 -0.034 0.000 1.130 143 Y CA 1.060 59.136 58.100 -0.041 0.000 1.179 143 Y CB -0.486 37.931 38.460 -0.070 0.000 0.998 143 Y HN 0.183 nan 8.280 nan 0.000 0.532 144 A N -0.612 122.183 122.820 -0.042 0.000 2.259 144 A HA -0.055 4.266 4.320 0.003 0.000 0.212 144 A C 1.826 179.339 177.584 -0.119 0.000 1.178 144 A CA 1.386 53.349 52.037 -0.124 0.000 0.734 144 A CB -1.003 17.995 19.000 -0.003 0.000 0.774 144 A HN 0.481 nan 8.150 nan 0.000 0.481 145 S N -2.621 113.024 115.700 -0.093 0.000 2.754 145 S HA 0.440 4.911 4.470 0.003 0.000 0.247 145 S C 1.094 175.649 174.600 -0.075 0.000 1.031 145 S CA 0.897 59.062 58.200 -0.059 0.000 1.014 145 S CB -0.344 62.848 63.200 -0.013 0.000 0.918 145 S HN 1.836 nan 8.310 nan 0.000 0.519 146 G N 1.437 110.146 108.800 -0.151 0.000 2.168 146 G HA2 -0.281 3.680 3.960 0.003 0.000 0.263 146 G HA3 -0.281 3.680 3.960 0.003 0.000 0.263 146 G C 0.077 174.942 174.900 -0.058 0.000 0.977 146 G CA 0.343 45.358 45.100 -0.142 0.000 0.659 146 G HN 0.673 nan 8.290 nan 0.000 0.533 147 R N -1.393 119.099 120.500 -0.015 0.000 2.828 147 R HA 0.762 5.104 4.340 0.003 0.000 0.264 147 R C 0.642 176.981 176.300 0.065 0.000 1.022 147 R CA -0.071 56.041 56.100 0.021 0.000 1.021 147 R CB 1.483 31.794 30.300 0.018 0.000 1.163 147 R HN 0.048 nan 8.270 nan 0.000 0.494 148 T N -0.343 114.232 114.554 0.034 0.000 3.087 148 T HA 0.164 4.516 4.350 0.003 0.000 0.283 148 T C -0.497 174.188 174.700 -0.025 0.000 0.956 148 T CA 0.396 62.514 62.100 0.030 0.000 0.894 148 T CB 0.549 69.431 68.868 0.023 0.000 1.160 148 T HN 0.533 nan 8.240 nan 0.000 0.532 149 T N 0.867 115.398 114.554 -0.038 0.000 2.876 149 T HA 0.732 5.083 4.350 0.003 0.000 0.289 149 T C -0.135 174.581 174.700 0.026 0.000 1.014 149 T CA -0.128 61.951 62.100 -0.035 0.000 0.986 149 T CB 1.826 70.637 68.868 -0.096 0.000 1.021 149 T HN 0.441 nan 8.240 nan 0.000 0.458 150 G N 1.191 110.025 108.800 0.055 0.000 2.362 150 G HA2 0.343 4.305 3.960 0.003 0.000 0.288 150 G HA3 0.343 4.305 3.960 0.003 0.000 0.288 150 G C -2.123 172.794 174.900 0.027 0.000 1.305 150 G CA -0.866 44.260 45.100 0.044 0.000 0.910 150 G HN 0.862 nan 8.290 nan 0.000 0.518 151 I N 0.189 120.766 120.570 0.011 0.000 2.436 151 I HA 0.677 4.849 4.170 0.003 0.000 0.289 151 I C -0.655 175.465 176.117 0.005 0.000 1.010 151 I CA -1.112 60.184 61.300 -0.008 0.000 1.098 151 I CB 1.812 39.783 38.000 -0.048 0.000 1.266 151 I HN 0.404 nan 8.210 nan 0.000 0.434 152 V N 8.072 127.989 119.914 0.006 0.000 2.370 152 V HA 0.287 4.409 4.120 0.003 0.000 0.283 152 V C -0.177 175.928 176.094 0.018 0.000 1.023 152 V CA -0.649 61.661 62.300 0.017 0.000 0.857 152 V CB 1.552 33.388 31.823 0.022 0.000 0.985 152 V HN 0.550 nan 8.190 nan 0.000 0.443 153 L N 4.994 126.229 121.223 0.021 0.000 2.312 153 L HA 0.457 4.798 4.340 0.003 0.000 0.287 153 L C -0.243 176.645 176.870 0.031 0.000 1.091 153 L CA 0.284 55.135 54.840 0.020 0.000 0.846 153 L CB 0.518 42.584 42.059 0.011 0.000 1.219 153 L HN 0.695 nan 8.230 nan 0.000 0.439 154 D N 2.733 123.162 120.400 0.048 0.000 2.349 154 D HA 0.375 5.017 4.640 0.003 0.000 0.232 154 D C -1.040 175.292 176.300 0.053 0.000 1.071 154 D CA 0.049 54.082 54.000 0.056 0.000 0.832 154 D CB 1.212 42.056 40.800 0.073 0.000 1.086 154 D HN 0.379 nan 8.370 nan 0.000 0.504 155 S N 2.647 118.367 115.700 0.033 0.000 2.707 155 S HA 0.716 5.188 4.470 0.003 0.000 0.303 155 S C 0.209 174.820 174.600 0.018 0.000 1.132 155 S CA -0.432 57.778 58.200 0.016 0.000 1.046 155 S CB 0.825 64.027 63.200 0.003 0.000 1.004 155 S HN 0.539 nan 8.310 nan 0.000 0.483 156 G N 2.674 111.482 108.800 0.014 0.000 3.410 156 G HA2 0.255 4.217 3.960 0.003 0.000 0.189 156 G HA3 0.255 4.217 3.960 0.003 0.000 0.189 156 G C 0.145 175.042 174.900 -0.005 0.000 1.404 156 G CA 0.136 45.241 45.100 0.008 0.000 0.898 156 G HN 0.643 nan 8.290 nan 0.000 0.650 157 D N -2.066 118.323 120.400 -0.019 0.000 2.423 157 D HA 0.200 4.842 4.640 0.003 0.000 0.212 157 D C 1.745 178.006 176.300 -0.064 0.000 1.060 157 D CA 1.008 54.984 54.000 -0.040 0.000 0.872 157 D CB 0.301 41.072 40.800 -0.049 0.000 1.012 157 D HN 0.429 nan 8.370 nan 0.000 0.503 158 G N -0.087 108.680 108.800 -0.054 0.000 3.528 158 G HA2 0.433 4.395 3.960 0.003 0.000 0.266 158 G HA3 0.433 4.395 3.960 0.003 0.000 0.266 158 G C -0.534 174.407 174.900 0.068 0.000 1.004 158 G CA -0.006 45.071 45.100 -0.039 0.000 0.853 158 G HN 0.198 nan 8.290 nan 0.000 0.501 159 V N 0.498 120.415 119.914 0.004 0.000 3.022 159 V HA 0.610 4.732 4.120 0.003 0.000 0.272 159 V C -1.288 174.742 176.094 -0.107 0.000 1.584 159 V CA 0.010 62.274 62.300 -0.061 0.000 0.974 159 V CB 2.082 33.871 31.823 -0.055 0.000 1.219 159 V HN 0.492 nan 8.190 nan 0.000 0.450 160 T N 2.188 116.620 114.554 -0.204 0.000 2.908 160 T HA 0.859 5.211 4.350 0.003 0.000 0.290 160 T C -1.025 173.507 174.700 -0.281 0.000 1.034 160 T CA -0.452 61.550 62.100 -0.163 0.000 1.010 160 T CB 1.763 70.566 68.868 -0.108 0.000 1.068 160 T HN 0.846 nan 8.240 nan 0.000 0.481 161 H N 0.886 119.929 119.070 -0.044 0.000 2.806 161 H HA 0.508 5.066 4.556 0.003 0.000 0.367 161 H C -0.504 174.794 175.328 -0.049 0.000 1.136 161 H CA -0.872 55.148 56.048 -0.048 0.000 1.178 161 H CB 1.666 31.407 29.762 -0.036 0.000 1.718 161 H HN 0.521 nan 8.280 nan 0.000 0.540 162 N N 2.009 120.760 118.700 0.086 0.000 2.437 162 N HA 0.246 4.987 4.740 0.003 0.000 0.259 162 N C -1.245 174.273 175.510 0.014 0.000 0.983 162 N CA -0.214 52.848 53.050 0.020 0.000 0.937 162 N CB 1.843 40.315 38.487 -0.025 0.000 1.122 162 N HN 0.209 nan 8.380 nan 0.000 0.499 163 V N 5.336 125.248 119.914 -0.002 0.000 2.340 163 V HA 0.294 4.416 4.120 0.003 0.000 0.277 163 V C -2.202 173.874 176.094 -0.031 0.000 1.017 163 V CA -1.571 60.712 62.300 -0.029 0.000 0.820 163 V CB 1.568 33.367 31.823 -0.041 0.000 1.028 163 V HN 0.482 nan 8.190 nan 0.000 0.436 164 P HA 0.433 nan 4.420 nan 0.000 0.276 164 P C -0.735 176.565 177.300 0.000 0.000 1.235 164 P CA 0.126 63.201 63.100 -0.042 0.000 0.772 164 P CB 1.307 32.952 31.700 -0.092 0.000 0.871 165 I N 3.726 124.325 120.570 0.047 0.000 2.619 165 I HA 0.384 4.556 4.170 0.003 0.000 0.292 165 I C -0.900 175.315 176.117 0.163 0.000 1.100 165 I CA -1.015 60.342 61.300 0.095 0.000 1.043 165 I CB 2.422 40.462 38.000 0.067 0.000 1.239 165 I HN 0.293 nan 8.210 nan 0.000 0.420 166 Y N 4.759 125.080 120.300 0.034 0.000 2.391 166 Y HA 0.306 4.858 4.550 0.003 0.000 0.341 166 Y C 0.195 176.114 175.900 0.032 0.000 0.965 166 Y CA -0.503 57.608 58.100 0.018 0.000 1.067 166 Y CB 1.407 39.862 38.460 -0.009 0.000 1.199 166 Y HN 0.642 nan 8.280 nan 0.000 0.450 167 E N 4.143 124.059 120.200 -0.474 0.000 2.294 167 E HA -0.292 4.060 4.350 0.003 0.000 0.228 167 E C 1.083 177.734 176.600 0.085 0.000 1.253 167 E CA 1.462 57.703 56.400 -0.265 0.000 0.716 167 E CB -1.559 27.929 29.700 -0.354 0.000 1.184 167 E HN 1.253 nan 8.360 nan 0.000 0.374 168 G N -1.190 107.678 108.800 0.114 0.000 2.241 168 G HA2 -0.347 3.615 3.960 0.003 0.000 0.244 168 G HA3 -0.347 3.615 3.960 0.003 0.000 0.244 168 G C -0.176 174.859 174.900 0.224 0.000 0.998 168 G CA 0.314 45.505 45.100 0.151 0.000 0.621 168 G HN 0.217 nan 8.290 nan 0.000 0.519 169 Y N 1.753 122.065 120.300 0.020 0.000 2.328 169 Y HA 0.756 5.308 4.550 0.003 0.000 0.337 169 Y C 0.876 176.803 175.900 0.045 0.000 1.008 169 Y CA -1.361 56.762 58.100 0.038 0.000 1.129 169 Y CB 0.971 39.471 38.460 0.067 0.000 1.185 169 Y HN 0.508 nan 8.280 nan 0.000 0.476 170 A N 4.082 126.992 122.820 0.150 0.000 2.466 170 A HA 0.397 4.718 4.320 0.003 0.000 0.238 170 A C -0.280 177.369 177.584 0.108 0.000 1.074 170 A CA -0.254 51.830 52.037 0.079 0.000 0.774 170 A CB 0.033 19.039 19.000 0.009 0.000 1.015 170 A HN 0.824 nan 8.150 nan 0.000 0.498 171 L N 3.395 124.640 121.223 0.037 0.000 2.387 171 L HA 0.263 4.604 4.340 0.003 0.000 0.259 171 L C -1.493 175.295 176.870 -0.137 0.000 1.050 171 L CA -1.605 53.245 54.840 0.017 0.000 0.922 171 L CB 1.498 43.523 42.059 -0.057 0.000 1.280 171 L HN 0.609 nan 8.230 nan 0.000 0.449 172 P HA -0.230 nan 4.420 nan 0.000 0.215 172 P C 1.385 178.654 177.300 -0.050 0.000 1.153 172 P CA 1.559 64.659 63.100 -0.000 0.000 0.853 172 P CB -0.153 31.587 31.700 0.065 0.000 0.788 173 H N 0.377 119.444 119.070 -0.006 0.000 2.426 173 H HA 0.015 4.573 4.556 0.003 0.000 0.298 173 H C 1.415 176.731 175.328 -0.020 0.000 1.107 173 H CA 1.755 57.795 56.048 -0.013 0.000 1.298 173 H CB -1.300 28.451 29.762 -0.018 0.000 1.377 173 H HN 0.163 nan 8.280 nan 0.000 0.519 174 A N 1.072 123.502 122.820 -0.651 0.000 2.390 174 A HA 0.308 4.630 4.320 0.003 0.000 0.232 174 A C 1.035 178.490 177.584 -0.215 0.000 1.233 174 A CA -0.529 51.278 52.037 -0.383 0.000 0.907 174 A CB -0.075 18.655 19.000 -0.449 0.000 0.967 174 A HN 0.213 nan 8.150 nan 0.000 0.512 175 I N 0.768 121.234 120.570 -0.172 0.000 2.683 175 I HA 0.053 4.224 4.170 0.003 0.000 0.286 175 I C 0.102 176.199 176.117 -0.034 0.000 1.175 175 I CA 0.388 61.638 61.300 -0.082 0.000 1.429 175 I CB 0.876 38.840 38.000 -0.061 0.000 1.371 175 I HN 0.252 nan 8.210 nan 0.000 0.569 176 M N 7.635 127.234 119.600 -0.003 0.000 2.243 176 M HA 0.399 4.881 4.480 0.003 0.000 0.324 176 M C -0.473 175.843 176.300 0.027 0.000 1.031 176 M CA -0.144 55.151 55.300 -0.009 0.000 0.949 176 M CB 1.349 33.921 32.600 -0.045 0.000 1.615 176 M HN 0.415 nan 8.290 nan 0.000 0.430 177 R N 4.000 124.487 120.500 -0.023 0.000 2.711 177 R HA 0.808 5.150 4.340 0.003 0.000 0.284 177 R C -2.079 174.094 176.300 -0.212 0.000 0.968 177 R CA -0.712 55.295 56.100 -0.155 0.000 0.924 177 R CB 1.355 31.608 30.300 -0.078 0.000 1.162 177 R HN 0.790 nan 8.270 nan 0.000 0.465 178 L N 3.579 124.621 121.223 -0.302 0.000 2.516 178 L HA 0.338 4.680 4.340 0.003 0.000 0.267 178 L C -1.710 175.012 176.870 -0.247 0.000 0.957 178 L CA -0.583 54.120 54.840 -0.229 0.000 0.860 178 L CB 2.212 44.155 42.059 -0.193 0.000 1.265 178 L HN 0.783 nan 8.230 nan 0.000 0.403 179 D N 5.514 125.773 120.400 -0.235 0.000 2.494 179 D HA 0.506 5.148 4.640 0.003 0.000 0.217 179 D C -0.789 175.415 176.300 -0.160 0.000 1.153 179 D CA 0.323 54.169 54.000 -0.258 0.000 0.954 179 D CB 0.363 40.926 40.800 -0.395 0.000 1.034 179 D HN 0.259 nan 8.370 nan 0.000 0.518 180 L N 1.656 122.808 121.223 -0.119 0.000 3.657 180 L HA 0.624 4.965 4.340 0.003 0.000 0.264 180 L C -1.778 175.044 176.870 -0.080 0.000 0.988 180 L CA -0.386 54.398 54.840 -0.094 0.000 1.245 180 L CB 0.283 42.269 42.059 -0.123 0.000 1.965 180 L HN 0.220 nan 8.230 nan 0.000 0.626 181 A N 3.144 125.936 122.820 -0.046 0.000 3.065 181 A HA 0.843 5.165 4.320 0.003 0.000 0.293 181 A C 0.900 178.485 177.584 0.002 0.000 1.213 181 A CA -0.024 51.998 52.037 -0.025 0.000 0.667 181 A CB 0.017 19.004 19.000 -0.022 0.000 1.412 181 A HN 1.375 nan 8.150 nan 0.000 0.601 182 G N -0.549 108.264 108.800 0.022 0.000 2.422 182 G HA2 -0.128 3.834 3.960 0.003 0.000 0.218 182 G HA3 -0.128 3.834 3.960 0.003 0.000 0.218 182 G C 1.433 176.345 174.900 0.019 0.000 1.140 182 G CA 1.262 46.392 45.100 0.050 0.000 0.775 182 G HN 0.695 nan 8.290 nan 0.000 0.545 183 R N 0.473 120.963 120.500 -0.017 0.000 2.070 183 R HA -0.101 4.241 4.340 0.003 0.000 0.232 183 R C 2.252 178.543 176.300 -0.014 0.000 1.138 183 R CA 2.046 58.121 56.100 -0.041 0.000 0.936 183 R CB -0.341 29.900 30.300 -0.098 0.000 0.839 183 R HN 0.295 nan 8.270 nan 0.000 0.429 184 D N 0.236 120.631 120.400 -0.009 0.000 2.149 184 D HA -0.173 4.469 4.640 0.003 0.000 0.198 184 D C 1.678 178.009 176.300 0.051 0.000 0.990 184 D CA 0.861 54.868 54.000 0.011 0.000 0.839 184 D CB -0.068 40.725 40.800 -0.011 0.000 0.948 184 D HN 0.127 nan 8.370 nan 0.000 0.460 185 L N 0.416 121.670 121.223 0.051 0.000 2.141 185 L HA -0.071 4.271 4.340 0.003 0.000 0.209 185 L C 2.246 179.180 176.870 0.108 0.000 1.094 185 L CA 1.499 56.398 54.840 0.098 0.000 0.763 185 L CB -0.853 41.263 42.059 0.094 0.000 0.908 185 L HN 0.045 nan 8.230 nan 0.000 0.437 186 T N -1.179 113.409 114.554 0.056 0.000 2.777 186 T HA -0.152 4.200 4.350 0.003 0.000 0.266 186 T C 1.473 176.178 174.700 0.008 0.000 1.040 186 T CA 1.358 63.463 62.100 0.009 0.000 1.141 186 T CB -0.196 68.658 68.868 -0.023 0.000 0.868 186 T HN 0.275 nan 8.240 nan 0.000 0.444 187 D N 0.148 120.572 120.400 0.039 0.000 2.149 187 D HA -0.089 4.553 4.640 0.003 0.000 0.198 187 D C 1.659 178.012 176.300 0.088 0.000 0.990 187 D CA 0.979 55.008 54.000 0.049 0.000 0.839 187 D CB -0.276 40.557 40.800 0.056 0.000 0.948 187 D HN 0.427 nan 8.370 nan 0.000 0.460 188 Y N 0.833 121.127 120.300 -0.011 0.000 2.395 188 Y HA -0.053 4.499 4.550 0.003 0.000 0.293 188 Y C 1.940 177.833 175.900 -0.011 0.000 1.123 188 Y CA 0.482 58.582 58.100 -0.000 0.000 1.227 188 Y CB -0.191 38.280 38.460 0.017 0.000 1.012 188 Y HN -0.109 nan 8.280 nan 0.000 0.552 189 L N 0.152 121.326 121.223 -0.082 0.000 2.093 189 L HA -0.140 4.201 4.340 0.003 0.000 0.208 189 L C 2.378 179.125 176.870 -0.205 0.000 1.085 189 L CA 1.855 56.583 54.840 -0.186 0.000 0.755 189 L CB -0.870 41.118 42.059 -0.118 0.000 0.904 189 L HN 0.397 nan 8.230 nan 0.000 0.435 190 M N -0.813 118.697 119.600 -0.150 0.000 2.086 190 M HA -0.270 4.212 4.480 0.003 0.000 0.261 190 M C 2.310 178.602 176.300 -0.014 0.000 1.067 190 M CA 2.019 57.266 55.300 -0.088 0.000 1.116 190 M CB -0.099 32.475 32.600 -0.043 0.000 1.348 190 M HN 0.234 nan 8.290 nan 0.000 0.407 191 K N 0.806 121.165 120.400 -0.068 0.000 1.969 191 K HA -0.200 4.121 4.320 0.003 0.000 0.216 191 K C 1.689 178.212 176.600 -0.128 0.000 1.048 191 K CA 2.415 58.659 56.287 -0.071 0.000 0.948 191 K CB -0.593 31.877 32.500 -0.050 0.000 0.726 191 K HN 0.620 nan 8.250 nan 0.000 0.442 192 I N -1.085 119.298 120.570 -0.310 0.000 2.830 192 I HA -0.096 4.076 4.170 0.003 0.000 0.263 192 I C 1.701 177.753 176.117 -0.109 0.000 1.230 192 I CA 0.546 61.689 61.300 -0.261 0.000 1.480 192 I CB -0.152 37.588 38.000 -0.434 0.000 1.095 192 I HN 0.089 nan 8.210 nan 0.000 0.455 193 L N 1.450 122.649 121.223 -0.040 0.000 2.044 193 L HA -0.073 4.269 4.340 0.003 0.000 0.205 193 L C 2.619 179.619 176.870 0.218 0.000 1.075 193 L CA 2.064 56.988 54.840 0.140 0.000 0.747 193 L CB -1.166 41.010 42.059 0.194 0.000 0.903 193 L HN 0.237 nan 8.230 nan 0.000 0.435 194 T N -0.211 114.452 114.554 0.183 0.000 2.665 194 T HA -0.207 4.145 4.350 0.003 0.000 0.268 194 T C 0.708 175.422 174.700 0.024 0.000 1.035 194 T CA 1.140 63.308 62.100 0.112 0.000 1.151 194 T CB -0.381 68.539 68.868 0.088 0.000 0.862 194 T HN 0.398 nan 8.240 nan 0.000 0.438 195 E N 1.367 121.564 120.200 -0.004 0.000 2.443 195 E HA 0.172 4.524 4.350 0.003 0.000 0.310 195 E C 1.056 177.631 176.600 -0.041 0.000 1.202 195 E CA 0.049 56.429 56.400 -0.034 0.000 1.301 195 E CB 0.094 29.764 29.700 -0.049 0.000 1.104 195 E HN 0.239 nan 8.360 nan 0.000 0.487 196 R N -0.301 120.163 120.500 -0.059 0.000 2.018 196 R HA 0.018 4.360 4.340 0.003 0.000 0.108 196 R C 0.773 176.933 176.300 -0.233 0.000 0.740 196 R CA 0.942 56.987 56.100 -0.091 0.000 1.958 196 R CB 0.106 30.408 30.300 0.003 0.000 1.268 196 R HN 0.401 nan 8.270 nan 0.000 0.480 197 G N -0.429 108.220 108.800 -0.253 0.000 3.246 197 G HA2 -0.172 3.790 3.960 0.003 0.000 0.196 197 G HA3 -0.172 3.790 3.960 0.003 0.000 0.196 197 G C -0.501 174.180 174.900 -0.366 0.000 2.019 197 G CA -0.184 44.681 45.100 -0.392 0.000 1.385 197 G HN 0.071 nan 8.290 nan 0.000 0.484 198 Y N 1.601 121.851 120.300 -0.083 0.000 2.554 198 Y HA 0.466 5.018 4.550 0.003 0.000 0.353 198 Y C 1.120 176.849 175.900 -0.284 0.000 1.269 198 Y CA 1.031 59.006 58.100 -0.208 0.000 1.494 198 Y CB 0.524 38.875 38.460 -0.182 0.000 1.365 198 Y HN 0.384 nan 8.280 nan 0.000 0.664 199 S N 1.018 116.496 115.700 -0.371 0.000 2.614 199 S HA 0.666 5.138 4.470 0.003 0.000 0.288 199 S C -1.629 172.635 174.600 -0.560 0.000 1.137 199 S CA -0.716 57.300 58.200 -0.306 0.000 0.992 199 S CB 0.123 63.222 63.200 -0.168 0.000 1.026 199 S HN 0.445 nan 8.310 nan 0.000 0.486 200 F N 3.893 123.859 119.950 0.027 0.000 2.518 200 F HA 0.502 5.031 4.527 0.003 0.000 0.323 200 F C 0.890 176.694 175.800 0.007 0.000 1.129 200 F CA -0.638 57.369 58.000 0.011 0.000 0.920 200 F CB 2.164 41.161 39.000 -0.005 0.000 1.160 200 F HN 0.460 nan 8.300 nan 0.000 0.440 201 V N -2.005 118.008 119.914 0.164 0.000 3.261 201 V HA 0.136 4.258 4.120 0.003 0.000 0.212 201 V C 0.861 177.001 176.094 0.077 0.000 1.381 201 V CA 0.415 62.768 62.300 0.089 0.000 1.322 201 V CB 0.006 31.854 31.823 0.042 0.000 1.188 201 V HN 0.651 nan 8.190 nan 0.000 0.520 202 T N 1.148 115.748 114.554 0.076 0.000 2.663 202 T HA 0.087 4.439 4.350 0.003 0.000 0.325 202 T C 1.388 176.123 174.700 0.059 0.000 1.059 202 T CA 1.312 63.447 62.100 0.059 0.000 1.039 202 T CB 0.841 69.741 68.868 0.054 0.000 0.996 202 T HN 0.935 nan 8.240 nan 0.000 0.539 203 T N -1.781 112.801 114.554 0.046 0.000 3.067 203 T HA 0.238 4.589 4.350 0.003 0.000 0.261 203 T C 1.767 176.492 174.700 0.042 0.000 1.110 203 T CA 0.510 62.636 62.100 0.045 0.000 1.113 203 T CB -0.473 68.420 68.868 0.042 0.000 0.917 203 T HN 0.849 nan 8.240 nan 0.000 0.499 204 A N 0.109 122.954 122.820 0.042 0.000 2.345 204 A HA 0.417 4.739 4.320 0.003 0.000 0.225 204 A C 1.910 179.529 177.584 0.058 0.000 1.243 204 A CA 0.014 52.075 52.037 0.041 0.000 0.875 204 A CB -0.213 18.806 19.000 0.032 0.000 0.929 204 A HN 0.577 nan 8.150 nan 0.000 0.502 205 E N -0.663 119.585 120.200 0.079 0.000 2.330 205 E HA 0.027 4.379 4.350 0.003 0.000 0.200 205 E C 2.012 178.667 176.600 0.092 0.000 0.922 205 E CA -0.019 56.462 56.400 0.134 0.000 0.935 205 E CB 0.114 29.937 29.700 0.205 0.000 0.917 205 E HN 0.552 nan 8.360 nan 0.000 0.491 206 R N 1.324 121.852 120.500 0.046 0.000 2.113 206 R HA -0.208 4.134 4.340 0.003 0.000 0.244 206 R C 1.716 177.979 176.300 -0.062 0.000 1.142 206 R CA 1.850 57.931 56.100 -0.031 0.000 0.953 206 R CB 0.027 30.327 30.300 -0.000 0.000 0.860 206 R HN 0.010 nan 8.270 nan 0.000 0.438 207 E N 0.144 120.334 120.200 -0.015 0.000 2.265 207 E HA -0.169 4.183 4.350 0.003 0.000 0.196 207 E C 1.875 178.455 176.600 -0.034 0.000 0.996 207 E CA 0.906 57.298 56.400 -0.013 0.000 0.832 207 E CB -0.154 29.555 29.700 0.015 0.000 0.756 207 E HN 0.423 nan 8.360 nan 0.000 0.491 208 I N 0.205 120.750 120.570 -0.042 0.000 2.193 208 I HA -0.195 3.977 4.170 0.003 0.000 0.240 208 I C 2.524 178.482 176.117 -0.265 0.000 1.084 208 I CA 0.727 61.985 61.300 -0.071 0.000 1.365 208 I CB -0.762 37.254 38.000 0.027 0.000 1.064 208 I HN -0.003 nan 8.210 nan 0.000 0.410 209 V N 0.920 120.593 119.914 -0.402 0.000 2.261 209 V HA -0.285 3.837 4.120 0.003 0.000 0.246 209 V C 2.737 178.649 176.094 -0.303 0.000 1.047 209 V CA 1.866 63.857 62.300 -0.515 0.000 1.015 209 V CB -0.530 30.877 31.823 -0.692 0.000 0.642 209 V HN 0.418 nan 8.190 nan 0.000 0.446 210 R N -0.006 120.379 120.500 -0.193 0.000 2.165 210 R HA -0.305 4.036 4.340 0.003 0.000 0.254 210 R C 2.078 178.312 176.300 -0.110 0.000 1.153 210 R CA 2.824 58.857 56.100 -0.112 0.000 0.971 210 R CB -1.158 29.103 30.300 -0.066 0.000 0.878 210 R HN 0.811 nan 8.270 nan 0.000 0.449 211 D N -0.652 119.675 120.400 -0.122 0.000 2.117 211 D HA -0.067 4.575 4.640 0.003 0.000 0.198 211 D C 2.056 178.279 176.300 -0.128 0.000 0.982 211 D CA 1.035 54.992 54.000 -0.072 0.000 0.828 211 D CB 0.008 40.827 40.800 0.033 0.000 0.967 211 D HN 0.252 nan 8.370 nan 0.000 0.464 212 I N 0.542 120.901 120.570 -0.351 0.000 2.208 212 I HA -0.260 3.912 4.170 0.003 0.000 0.245 212 I C 2.418 178.445 176.117 -0.150 0.000 1.097 212 I CA 1.130 62.182 61.300 -0.414 0.000 1.363 212 I CB -0.268 37.403 38.000 -0.550 0.000 1.051 212 I HN 0.019 nan 8.210 nan 0.000 0.413 213 K N 1.122 121.449 120.400 -0.122 0.000 2.009 213 K HA -0.242 4.079 4.320 0.003 0.000 0.210 213 K C 1.946 178.553 176.600 0.012 0.000 1.049 213 K CA 1.940 58.225 56.287 -0.004 0.000 0.929 213 K CB -0.104 32.402 32.500 0.010 0.000 0.714 213 K HN 0.380 nan 8.250 nan 0.000 0.440 214 E N 0.065 120.236 120.200 -0.049 0.000 2.204 214 E HA -0.146 4.206 4.350 0.003 0.000 0.194 214 E C 2.006 178.587 176.600 -0.030 0.000 0.989 214 E CA 0.951 57.301 56.400 -0.083 0.000 0.824 214 E CB 0.141 29.791 29.700 -0.083 0.000 0.756 214 E HN 0.290 nan 8.360 nan 0.000 0.477 215 K N 0.054 120.465 120.400 0.018 0.000 2.166 215 K HA 0.081 4.403 4.320 0.003 0.000 0.201 215 K C 1.886 178.541 176.600 0.092 0.000 1.052 215 K CA 0.618 56.945 56.287 0.066 0.000 0.969 215 K CB 0.371 32.956 32.500 0.141 0.000 0.761 215 K HN 0.084 nan 8.250 nan 0.000 0.459 216 L N -0.253 121.032 121.223 0.102 0.000 2.685 216 L HA 0.160 4.501 4.340 0.003 0.000 0.235 216 L C 0.951 177.971 176.870 0.251 0.000 1.070 216 L CA -0.336 54.597 54.840 0.154 0.000 0.888 216 L CB 0.422 42.552 42.059 0.118 0.000 1.203 216 L HN 0.080 nan 8.230 nan 0.000 0.499 217 C N 0.671 120.113 119.300 0.238 0.000 2.705 217 C HA 0.272 4.733 4.460 0.003 0.000 0.348 217 C C 0.001 175.289 174.990 0.497 0.000 1.386 217 C CA -0.141 59.064 59.018 0.312 0.000 2.361 217 C CB -0.277 27.654 27.740 0.318 0.000 2.486 217 C HN 0.446 nan 8.230 nan 0.000 0.728 218 Y N -2.723 117.772 120.300 0.324 0.000 2.661 218 Y HA 0.553 5.105 4.550 0.003 0.000 0.339 218 Y C -1.392 174.634 175.900 0.211 0.000 1.186 218 Y CA -1.220 57.051 58.100 0.285 0.000 1.137 218 Y CB -0.087 38.497 38.460 0.205 0.000 1.354 218 Y HN 0.349 nan 8.280 nan 0.000 0.469 219 V N 3.113 123.157 119.914 0.217 0.000 2.509 219 V HA 0.767 4.889 4.120 0.003 0.000 0.284 219 V C 0.427 176.556 176.094 0.058 0.000 1.047 219 V CA -0.078 62.245 62.300 0.038 0.000 0.952 219 V CB 1.202 33.058 31.823 0.056 0.000 0.988 219 V HN 1.065 nan 8.190 nan 0.000 0.469 220 A N 4.338 127.104 122.820 -0.091 0.000 2.362 220 A HA 0.428 4.750 4.320 0.003 0.000 0.276 220 A C 0.832 178.341 177.584 -0.126 0.000 1.153 220 A CA -0.392 51.574 52.037 -0.119 0.000 0.813 220 A CB 0.386 19.176 19.000 -0.351 0.000 1.081 220 A HN 0.847 nan 8.150 nan 0.000 0.507 221 L N 1.263 122.438 121.223 -0.080 0.000 2.263 221 L HA -0.047 4.294 4.340 0.003 0.000 0.216 221 L C 0.365 177.156 176.870 -0.132 0.000 1.111 221 L CA 2.413 57.191 54.840 -0.103 0.000 0.773 221 L CB -0.665 41.357 42.059 -0.063 0.000 0.906 221 L HN 0.853 nan 8.230 nan 0.000 0.439 222 D N -2.978 117.350 120.400 -0.121 0.000 2.333 222 D HA 0.022 4.664 4.640 0.003 0.000 0.225 222 D C 0.403 176.660 176.300 -0.071 0.000 1.345 222 D CA -0.400 53.546 54.000 -0.090 0.000 0.971 222 D CB 0.006 40.759 40.800 -0.079 0.000 1.451 222 D HN -0.037 nan 8.370 nan 0.000 0.561 223 F N 2.903 122.732 119.950 -0.201 0.000 2.269 223 F HA -0.013 4.516 4.527 0.003 0.000 0.301 223 F C 1.716 177.459 175.800 -0.095 0.000 1.082 223 F CA 1.474 59.369 58.000 -0.175 0.000 1.360 223 F CB 0.307 39.251 39.000 -0.093 0.000 1.041 223 F HN 0.429 nan 8.300 nan 0.000 0.512 224 E N 0.412 120.561 120.200 -0.084 0.000 2.033 224 E HA -0.127 4.225 4.350 0.003 0.000 0.189 224 E C 1.967 178.454 176.600 -0.189 0.000 0.979 224 E CA 1.238 57.546 56.400 -0.153 0.000 0.802 224 E CB -0.403 29.288 29.700 -0.015 0.000 0.763 224 E HN 0.252 nan 8.360 nan 0.000 0.449 225 N N 0.735 119.353 118.700 -0.137 0.000 2.272 225 N HA -0.177 4.564 4.740 0.003 0.000 0.185 225 N C 1.532 176.942 175.510 -0.167 0.000 1.014 225 N CA 0.982 53.959 53.050 -0.120 0.000 0.870 225 N CB -0.157 38.274 38.487 -0.094 0.000 0.975 225 N HN 0.166 nan 8.380 nan 0.000 0.433 226 E N 0.221 120.242 120.200 -0.299 0.000 2.072 226 E HA 0.032 4.384 4.350 0.003 0.000 0.190 226 E C 1.873 178.352 176.600 -0.202 0.000 0.982 226 E CA 0.694 56.834 56.400 -0.435 0.000 0.803 226 E CB -0.054 28.988 29.700 -1.095 0.000 0.755 226 E HN 0.127 nan 8.360 nan 0.000 0.453 227 M N -0.171 119.270 119.600 -0.265 0.000 2.108 227 M HA -0.114 4.368 4.480 0.003 0.000 0.261 227 M C 2.234 178.511 176.300 -0.038 0.000 1.066 227 M CA 1.742 56.973 55.300 -0.115 0.000 1.107 227 M CB -1.143 31.282 32.600 -0.292 0.000 1.356 227 M HN 0.215 nan 8.290 nan 0.000 0.406 228 A N -0.655 122.125 122.820 -0.067 0.000 1.898 228 A HA -0.080 4.241 4.320 0.003 0.000 0.214 228 A C 2.209 179.787 177.584 -0.011 0.000 1.183 228 A CA 1.860 53.876 52.037 -0.035 0.000 0.622 228 A CB -1.042 17.933 19.000 -0.041 0.000 0.824 228 A HN 0.476 nan 8.150 nan 0.000 0.444 229 T N 0.444 114.991 114.554 -0.012 0.000 2.849 229 T HA -0.030 4.322 4.350 0.003 0.000 0.270 229 T C 1.991 176.722 174.700 0.052 0.000 1.066 229 T CA 1.435 63.543 62.100 0.013 0.000 1.130 229 T CB -0.265 68.607 68.868 0.005 0.000 0.864 229 T HN 0.567 nan 8.240 nan 0.000 0.481 230 A N 0.967 123.836 122.820 0.082 0.000 1.935 230 A HA 0.498 4.820 4.320 0.003 0.000 0.214 230 A C 2.467 180.084 177.584 0.055 0.000 1.178 230 A CA 1.059 53.164 52.037 0.114 0.000 0.640 230 A CB -0.640 18.473 19.000 0.189 0.000 0.825 230 A HN 0.469 nan 8.150 nan 0.000 0.447 231 A N -0.153 122.686 122.820 0.032 0.000 2.208 231 A HA 0.246 4.567 4.320 0.003 0.000 0.209 231 A C 1.422 179.012 177.584 0.010 0.000 1.161 231 A CA 1.357 53.402 52.037 0.013 0.000 0.782 231 A CB -0.379 18.622 19.000 0.001 0.000 0.816 231 A HN 1.064 nan 8.150 nan 0.000 0.477 232 S N -0.808 114.901 115.700 0.014 0.000 2.569 232 S HA 0.524 4.996 4.470 0.003 0.000 0.215 232 S C -0.283 174.325 174.600 0.014 0.000 1.096 232 S CA 0.449 58.655 58.200 0.010 0.000 1.183 232 S CB -0.800 62.403 63.200 0.004 0.000 1.324 232 S HN 1.724 nan 8.310 nan 0.000 0.421 233 S N -0.450 115.262 115.700 0.020 0.000 2.683 233 S HA 0.301 4.772 4.470 0.003 0.000 0.276 233 S C -0.018 174.602 174.600 0.033 0.000 0.886 233 S CA 0.025 58.239 58.200 0.023 0.000 1.071 233 S CB 0.245 63.457 63.200 0.021 0.000 1.346 233 S HN 0.483 nan 8.310 nan 0.000 0.453 234 S N 0.164 115.884 115.700 0.033 0.000 2.505 234 S HA 0.166 4.638 4.470 0.003 0.000 0.216 234 S C 1.958 176.586 174.600 0.048 0.000 1.018 234 S CA 1.030 59.253 58.200 0.039 0.000 0.911 234 S CB -0.591 62.628 63.200 0.031 0.000 0.818 234 S HN 1.547 nan 8.310 nan 0.000 0.497 235 S N 1.773 117.499 115.700 0.044 0.000 2.423 235 S HA -0.089 4.382 4.470 0.003 0.000 0.238 235 S C 1.467 176.107 174.600 0.066 0.000 1.028 235 S CA 1.093 59.320 58.200 0.045 0.000 1.000 235 S CB -0.750 62.471 63.200 0.035 0.000 0.797 235 S HN 0.588 nan 8.310 nan 0.000 0.487 236 L N 0.889 122.171 121.223 0.098 0.000 2.599 236 L HA 0.232 4.574 4.340 0.003 0.000 0.230 236 L C 0.446 177.405 176.870 0.150 0.000 1.141 236 L CA 0.315 55.248 54.840 0.155 0.000 0.877 236 L CB -0.285 41.925 42.059 0.251 0.000 1.009 236 L HN 0.366 nan 8.230 nan 0.000 0.447 237 E N 1.674 121.935 120.200 0.102 0.000 2.089 237 E HA 0.181 4.532 4.350 0.003 0.000 0.284 237 E C -0.405 176.246 176.600 0.085 0.000 1.023 237 E CA -0.173 56.281 56.400 0.090 0.000 0.819 237 E CB 1.492 31.235 29.700 0.072 0.000 1.076 237 E HN 0.050 nan 8.360 nan 0.000 0.396 238 K N 1.444 121.902 120.400 0.097 0.000 2.098 238 K HA 0.226 4.547 4.320 0.003 0.000 0.261 238 K C -0.331 176.324 176.600 0.091 0.000 0.987 238 K CA -0.467 55.875 56.287 0.092 0.000 0.916 238 K CB 0.978 33.544 32.500 0.109 0.000 1.039 238 K HN 0.459 nan 8.250 nan 0.000 0.455 239 S N 1.786 117.537 115.700 0.085 0.000 2.525 239 S HA 0.352 4.824 4.470 0.003 0.000 0.290 239 S C -1.064 173.611 174.600 0.125 0.000 1.152 239 S CA -0.725 57.527 58.200 0.087 0.000 1.072 239 S CB 0.784 64.016 63.200 0.053 0.000 1.027 239 S HN 0.575 nan 8.310 nan 0.000 0.500 240 Y N 1.443 121.736 120.300 -0.012 0.000 2.524 240 Y HA 0.496 5.048 4.550 0.003 0.000 0.344 240 Y C -0.788 175.102 175.900 -0.016 0.000 1.012 240 Y CA -0.803 57.285 58.100 -0.019 0.000 1.068 240 Y CB 1.627 40.062 38.460 -0.041 0.000 1.249 240 Y HN 0.802 nan 8.280 nan 0.000 0.468 241 E N 6.193 126.071 120.200 -0.536 0.000 2.183 241 E HA 0.188 4.540 4.350 0.003 0.000 0.250 241 E C -1.057 175.349 176.600 -0.324 0.000 0.901 241 E CA -0.607 55.605 56.400 -0.314 0.000 0.741 241 E CB 0.978 30.535 29.700 -0.238 0.000 1.182 241 E HN 0.511 nan 8.360 nan 0.000 0.425 242 L N 4.074 125.288 121.223 -0.015 0.000 2.498 242 L HA -0.062 4.280 4.340 0.003 0.000 0.293 242 L C -0.609 176.278 176.870 0.028 0.000 1.271 242 L CA -0.475 54.428 54.840 0.105 0.000 0.831 242 L CB -0.492 41.638 42.059 0.117 0.000 1.091 242 L HN 0.381 nan 8.230 nan 0.000 0.535 243 P HA -0.142 nan 4.420 nan 0.000 0.215 243 P C -0.292 177.013 177.300 0.009 0.000 1.163 243 P CA 1.327 64.446 63.100 0.032 0.000 0.894 243 P CB 0.141 31.872 31.700 0.051 0.000 0.791 244 D N -1.889 118.522 120.400 0.019 0.000 2.278 244 D HA 0.432 5.074 4.640 0.003 0.000 0.245 244 D C 1.357 177.663 176.300 0.010 0.000 1.052 244 D CA 0.167 54.172 54.000 0.009 0.000 0.834 244 D CB 1.012 41.820 40.800 0.013 0.000 1.194 244 D HN 0.159 nan 8.370 nan 0.000 0.481 245 G N 2.538 111.338 108.800 0.001 0.000 5.001 245 G HA2 -0.400 3.562 3.960 0.003 0.000 0.306 245 G HA3 -0.400 3.562 3.960 0.003 0.000 0.306 245 G C 0.303 175.208 174.900 0.009 0.000 1.491 245 G CA 0.844 45.947 45.100 0.004 0.000 1.324 245 G HN 0.578 nan 8.290 nan 0.000 0.829 246 Q N 0.852 120.666 119.800 0.023 0.000 2.474 246 Q HA 0.511 4.853 4.340 0.003 0.000 0.256 246 Q C 0.345 176.372 176.000 0.044 0.000 1.048 246 Q CA 0.344 56.169 55.803 0.038 0.000 0.922 246 Q CB 1.190 29.957 28.738 0.048 0.000 1.288 246 Q HN 1.438 nan 8.270 nan 0.000 0.484 247 V N -1.133 118.816 119.914 0.059 0.000 2.656 247 V HA 0.742 4.863 4.120 0.003 0.000 0.307 247 V C -0.426 175.719 176.094 0.084 0.000 1.051 247 V CA -1.249 61.088 62.300 0.063 0.000 0.893 247 V CB 1.130 32.980 31.823 0.045 0.000 0.999 247 V HN 0.818 nan 8.190 nan 0.000 0.426 248 I N 1.720 122.309 120.570 0.032 0.000 2.566 248 I HA 0.866 5.038 4.170 0.003 0.000 0.303 248 I C 0.047 176.162 176.117 -0.004 0.000 0.983 248 I CA 0.160 61.371 61.300 -0.148 0.000 1.235 248 I CB 2.150 39.767 38.000 -0.638 0.000 1.386 248 I HN 0.657 nan 8.210 nan 0.000 0.494 249 T N 6.827 121.441 114.554 0.102 0.000 2.863 249 T HA 0.612 4.964 4.350 0.003 0.000 0.285 249 T C -0.773 174.008 174.700 0.136 0.000 1.009 249 T CA -0.462 61.718 62.100 0.133 0.000 0.989 249 T CB 1.236 70.200 68.868 0.161 0.000 1.004 249 T HN 0.678 nan 8.240 nan 0.000 0.455 250 I N 1.383 122.002 120.570 0.082 0.000 2.647 250 I HA 0.807 4.979 4.170 0.003 0.000 0.295 250 I C 0.083 176.222 176.117 0.037 0.000 1.078 250 I CA -0.411 60.920 61.300 0.051 0.000 1.048 250 I CB 1.709 39.710 38.000 0.001 0.000 1.239 250 I HN 0.742 nan 8.210 nan 0.000 0.421 251 G N 4.525 113.318 108.800 -0.011 0.000 2.851 251 G HA2 0.075 4.036 3.960 0.003 0.000 0.208 251 G HA3 0.075 4.036 3.960 0.003 0.000 0.208 251 G C 0.531 175.317 174.900 -0.191 0.000 1.894 251 G CA 0.171 45.250 45.100 -0.034 0.000 0.732 251 G HN 0.765 nan 8.290 nan 0.000 0.802 252 N N 0.662 119.177 118.700 -0.308 0.000 2.515 252 N HA 0.008 4.750 4.740 0.003 0.000 0.185 252 N C 1.292 176.266 175.510 -0.894 0.000 1.109 252 N CA 0.725 53.284 53.050 -0.817 0.000 0.903 252 N CB 0.159 38.373 38.487 -0.454 0.000 0.969 252 N HN 0.287 nan 8.380 nan 0.000 0.450 253 E N 1.459 121.404 120.200 -0.425 0.000 2.150 253 E HA -0.106 4.246 4.350 0.003 0.000 0.193 253 E C 1.852 178.279 176.600 -0.290 0.000 0.985 253 E CA 0.541 56.770 56.400 -0.285 0.000 0.814 253 E CB -0.108 29.493 29.700 -0.166 0.000 0.752 253 E HN 0.337 nan 8.360 nan 0.000 0.466 254 R N -0.287 120.025 120.500 -0.313 0.000 2.170 254 R HA -0.175 4.167 4.340 0.003 0.000 0.242 254 R C 1.101 177.280 176.300 -0.202 0.000 1.145 254 R CA 1.773 57.791 56.100 -0.136 0.000 0.984 254 R CB -0.055 30.292 30.300 0.078 0.000 0.869 254 R HN 0.402 nan 8.270 nan 0.000 0.455 255 F N -4.240 115.590 119.950 -0.200 0.000 2.834 255 F HA 0.414 4.942 4.527 0.003 0.000 0.332 255 F C 1.378 177.213 175.800 0.058 0.000 1.056 255 F CA -0.744 57.089 58.000 -0.278 0.000 1.178 255 F CB -0.199 38.449 39.000 -0.587 0.000 1.037 255 F HN -0.299 nan 8.300 nan 0.000 0.580 256 R N 0.199 120.752 120.500 0.089 0.000 2.193 256 R HA -0.126 4.215 4.340 0.003 0.000 0.229 256 R C 2.209 178.781 176.300 0.453 0.000 1.110 256 R CA 1.432 57.800 56.100 0.447 0.000 0.988 256 R CB -0.757 29.677 30.300 0.222 0.000 0.871 256 R HN 0.609 nan 8.270 nan 0.000 0.458 257 C N 1.033 120.474 119.300 0.235 0.000 2.541 257 C HA 0.075 4.536 4.460 0.003 0.000 0.282 257 C C -0.577 174.464 174.990 0.085 0.000 1.263 257 C CA 0.357 59.532 59.018 0.263 0.000 1.709 257 C CB -0.829 26.983 27.740 0.121 0.000 2.097 257 C HN 0.286 nan 8.230 nan 0.000 0.480 258 P HA -0.101 nan 4.420 nan 0.000 0.226 258 P C 1.086 178.277 177.300 -0.181 0.000 1.153 258 P CA 1.592 64.451 63.100 -0.402 0.000 0.777 258 P CB -0.291 30.934 31.700 -0.791 0.000 0.794 259 E N 0.516 120.672 120.200 -0.073 0.000 2.209 259 E HA -0.148 4.204 4.350 0.003 0.000 0.196 259 E C 1.764 178.133 176.600 -0.384 0.000 0.993 259 E CA 1.706 57.988 56.400 -0.198 0.000 0.819 259 E CB -1.208 28.292 29.700 -0.333 0.000 0.745 259 E HN 0.114 nan 8.360 nan 0.000 0.477 260 T N 1.135 115.493 114.554 -0.326 0.000 2.653 260 T HA -0.224 4.128 4.350 0.003 0.000 0.268 260 T C 1.762 176.247 174.700 -0.357 0.000 1.035 260 T CA 1.571 63.420 62.100 -0.418 0.000 1.154 260 T CB -0.413 68.286 68.868 -0.282 0.000 0.862 260 T HN 0.186 nan 8.240 nan 0.000 0.441 261 L N -0.363 120.689 121.223 -0.284 0.000 2.054 261 L HA -0.218 4.123 4.340 0.003 0.000 0.220 261 L C 2.256 178.828 176.870 -0.495 0.000 1.081 261 L CA 1.816 56.434 54.840 -0.368 0.000 0.780 261 L CB -0.673 41.143 42.059 -0.405 0.000 0.893 261 L HN 0.306 nan 8.230 nan 0.000 0.438 262 F N -1.183 118.614 119.950 -0.255 0.000 2.615 262 F HA 0.009 4.537 4.527 0.003 0.000 0.297 262 F C 0.988 176.652 175.800 -0.226 0.000 1.124 262 F CA 0.388 58.280 58.000 -0.180 0.000 1.451 262 F CB 0.155 38.964 39.000 -0.319 0.000 1.103 262 F HN 0.113 nan 8.300 nan 0.000 0.569 263 Q N 0.103 119.709 119.800 -0.322 0.000 3.255 263 Q HA 0.185 4.527 4.340 0.003 0.000 0.231 263 Q C -2.224 173.528 176.000 -0.413 0.000 0.935 263 Q CA -1.552 54.008 55.803 -0.405 0.000 0.714 263 Q CB 1.334 29.649 28.738 -0.704 0.000 1.345 263 Q HN -0.041 nan 8.270 nan 0.000 0.463 264 P HA -0.203 nan 4.420 nan 0.000 0.226 264 P C 1.343 178.578 177.300 -0.107 0.000 1.146 264 P CA 1.275 64.264 63.100 -0.186 0.000 0.773 264 P CB 0.236 31.847 31.700 -0.149 0.000 0.772 265 S N -1.487 114.180 115.700 -0.055 0.000 2.402 265 S HA -0.162 4.310 4.470 0.003 0.000 0.229 265 S C 1.885 176.554 174.600 0.114 0.000 1.021 265 S CA 0.599 58.818 58.200 0.032 0.000 0.974 265 S CB -1.917 61.319 63.200 0.060 0.000 0.800 265 S HN 0.118 nan 8.310 nan 0.000 0.484 266 F N 0.784 120.628 119.950 -0.178 0.000 2.204 266 F HA -0.136 4.393 4.527 0.003 0.000 0.301 266 F C 1.809 177.405 175.800 -0.341 0.000 1.058 266 F CA 0.707 58.550 58.000 -0.262 0.000 1.313 266 F CB -0.070 38.672 39.000 -0.430 0.000 1.051 266 F HN 0.299 nan 8.300 nan 0.000 0.505 267 I N -0.422 120.083 120.570 -0.107 0.000 3.947 267 I HA 0.192 4.364 4.170 0.003 0.000 0.327 267 I C 1.348 177.435 176.117 -0.049 0.000 1.519 267 I CA 0.805 62.020 61.300 -0.141 0.000 1.122 267 I CB -0.171 37.709 38.000 -0.200 0.000 1.146 267 I HN 0.217 nan 8.210 nan 0.000 0.442 268 G N 1.811 110.598 108.800 -0.022 0.000 2.148 268 G HA2 -0.297 3.665 3.960 0.003 0.000 0.254 268 G HA3 -0.297 3.665 3.960 0.003 0.000 0.254 268 G C 0.379 175.264 174.900 -0.025 0.000 0.981 268 G CA 0.229 45.322 45.100 -0.012 0.000 0.670 268 G HN 0.365 nan 8.290 nan 0.000 0.528 269 M N -0.056 119.518 119.600 -0.044 0.000 2.318 269 M HA 0.434 4.916 4.480 0.003 0.000 0.347 269 M C 0.773 177.043 176.300 -0.051 0.000 1.175 269 M CA -0.258 55.008 55.300 -0.055 0.000 1.075 269 M CB 1.316 33.869 32.600 -0.079 0.000 1.614 269 M HN 0.073 nan 8.290 nan 0.000 0.456 270 E N 1.028 121.198 120.200 -0.049 0.000 2.496 270 E HA 0.105 4.457 4.350 0.003 0.000 0.202 270 E C -0.123 176.443 176.600 -0.056 0.000 1.021 270 E CA -0.263 56.111 56.400 -0.044 0.000 1.015 270 E CB 0.533 30.215 29.700 -0.031 0.000 1.102 270 E HN 0.723 nan 8.360 nan 0.000 0.452 271 S N -0.075 115.581 115.700 -0.074 0.000 2.669 271 S HA 0.620 5.092 4.470 0.003 0.000 0.270 271 S C 0.503 175.045 174.600 -0.096 0.000 1.225 271 S CA -0.802 57.348 58.200 -0.084 0.000 0.991 271 S CB 1.747 64.887 63.200 -0.100 0.000 0.987 271 S HN 0.130 nan 8.310 nan 0.000 0.552 272 A N 0.634 123.391 122.820 -0.105 0.000 2.386 272 A HA 0.609 4.931 4.320 0.003 0.000 0.246 272 A C 0.820 178.305 177.584 -0.164 0.000 1.089 272 A CA -0.050 51.906 52.037 -0.135 0.000 0.790 272 A CB -0.797 18.118 19.000 -0.141 0.000 1.042 272 A HN 1.290 nan 8.150 nan 0.000 0.497 273 G N -0.856 107.825 108.800 -0.199 0.000 2.535 273 G HA2 0.439 4.400 3.960 0.003 0.000 0.303 273 G HA3 0.439 4.400 3.960 0.003 0.000 0.303 273 G C 0.759 175.520 174.900 -0.231 0.000 1.237 273 G CA -0.425 44.561 45.100 -0.190 0.000 0.986 273 G HN 0.553 nan 8.290 nan 0.000 0.494 274 I N 0.601 120.999 120.570 -0.287 0.000 2.181 274 I HA -0.284 3.888 4.170 0.003 0.000 0.247 274 I C 2.721 178.773 176.117 -0.109 0.000 1.081 274 I CA 2.078 63.200 61.300 -0.297 0.000 1.340 274 I CB -0.145 37.502 38.000 -0.588 0.000 1.036 274 I HN 0.690 nan 8.210 nan 0.000 0.417 275 H N -0.864 118.121 119.070 -0.141 0.000 2.403 275 H HA -0.047 4.510 4.556 0.003 0.000 0.298 275 H C 1.961 177.318 175.328 0.049 0.000 1.059 275 H CA 1.486 57.561 56.048 0.045 0.000 1.363 275 H CB -0.893 28.977 29.762 0.180 0.000 1.410 275 H HN 0.493 nan 8.280 nan 0.000 0.528 276 E N 1.177 121.031 120.200 -0.577 0.000 2.072 276 E HA -0.123 4.229 4.350 0.003 0.000 0.190 276 E C 2.126 178.660 176.600 -0.109 0.000 0.982 276 E CA 1.807 58.003 56.400 -0.340 0.000 0.803 276 E CB 0.166 29.595 29.700 -0.452 0.000 0.755 276 E HN 0.625 nan 8.360 nan 0.000 0.453 277 T N -2.162 112.312 114.554 -0.134 0.000 2.951 277 T HA -0.074 4.277 4.350 0.003 0.000 0.268 277 T C 1.911 176.581 174.700 -0.049 0.000 1.073 277 T CA 1.460 63.511 62.100 -0.082 0.000 1.134 277 T CB -0.473 68.332 68.868 -0.105 0.000 0.884 277 T HN -0.013 nan 8.240 nan 0.000 0.479 278 T N 0.929 115.466 114.554 -0.028 0.000 2.622 278 T HA -0.091 4.261 4.350 0.003 0.000 0.266 278 T C 1.417 176.115 174.700 -0.004 0.000 1.047 278 T CA 1.681 63.773 62.100 -0.013 0.000 1.159 278 T CB -0.756 68.127 68.868 0.025 0.000 0.863 278 T HN 0.544 nan 8.240 nan 0.000 0.422 279 Y N 2.879 123.143 120.300 -0.060 0.000 2.114 279 Y HA -0.259 4.293 4.550 0.003 0.000 0.282 279 Y C 2.281 178.140 175.900 -0.068 0.000 1.165 279 Y CA 1.555 59.627 58.100 -0.047 0.000 1.148 279 Y CB -0.577 37.894 38.460 0.019 0.000 0.972 279 Y HN 0.126 nan 8.280 nan 0.000 0.504 280 N N -0.233 118.477 118.700 0.016 0.000 2.036 280 N HA -0.243 4.499 4.740 0.003 0.000 0.195 280 N C 2.225 177.644 175.510 -0.151 0.000 1.037 280 N CA 1.709 54.710 53.050 -0.082 0.000 0.855 280 N CB -0.999 37.472 38.487 -0.025 0.000 1.033 280 N HN 0.455 nan 8.380 nan 0.000 0.423 281 S N 0.584 116.207 115.700 -0.128 0.000 2.368 281 S HA 0.002 4.474 4.470 0.003 0.000 0.225 281 S C 2.060 176.541 174.600 -0.198 0.000 1.030 281 S CA 0.588 58.701 58.200 -0.145 0.000 0.999 281 S CB -0.314 62.817 63.200 -0.115 0.000 0.844 281 S HN 0.263 nan 8.310 nan 0.000 0.459 282 I N 1.309 121.726 120.570 -0.256 0.000 2.264 282 I HA -0.172 3.999 4.170 0.003 0.000 0.248 282 I C 2.322 178.258 176.117 -0.301 0.000 1.111 282 I CA 1.167 62.273 61.300 -0.323 0.000 1.382 282 I CB -0.248 37.444 38.000 -0.513 0.000 1.060 282 I HN 0.376 nan 8.210 nan 0.000 0.418 283 M N -0.013 119.371 119.600 -0.361 0.000 2.562 283 M HA -0.064 4.418 4.480 0.003 0.000 0.257 283 M C 1.511 177.709 176.300 -0.170 0.000 1.099 283 M CA 1.208 56.321 55.300 -0.312 0.000 1.099 283 M CB -0.494 31.830 32.600 -0.461 0.000 1.427 283 M HN 0.189 nan 8.290 nan 0.000 0.489 284 K N -0.761 119.556 120.400 -0.138 0.000 2.458 284 K HA 0.129 4.451 4.320 0.003 0.000 0.194 284 K C 0.242 176.842 176.600 -0.001 0.000 1.024 284 K CA -0.071 56.183 56.287 -0.056 0.000 1.108 284 K CB 0.218 32.685 32.500 -0.055 0.000 0.846 284 K HN 0.218 nan 8.250 nan 0.000 0.518 285 C N 1.849 121.116 119.300 -0.055 0.000 2.366 285 C HA 0.182 4.644 4.460 0.003 0.000 0.345 285 C C 0.527 175.495 174.990 -0.036 0.000 1.209 285 C CA -1.375 57.629 59.018 -0.023 0.000 2.050 285 C CB 0.841 28.533 27.740 -0.081 0.000 2.359 285 C HN 0.446 nan 8.230 nan 0.000 0.527 286 D N 1.487 121.865 120.400 -0.036 0.000 2.648 286 D HA -0.101 4.540 4.640 0.003 0.000 0.229 286 D C 1.020 177.280 176.300 -0.067 0.000 1.119 286 D CA 0.473 54.431 54.000 -0.069 0.000 0.850 286 D CB 0.464 41.194 40.800 -0.116 0.000 1.169 286 D HN 0.659 nan 8.370 nan 0.000 0.489 287 I N 3.185 123.727 120.570 -0.046 0.000 2.286 287 I HA -0.289 3.883 4.170 0.003 0.000 0.248 287 I C 1.270 177.378 176.117 -0.015 0.000 1.115 287 I CA 1.128 62.414 61.300 -0.023 0.000 1.392 287 I CB 0.113 38.108 38.000 -0.009 0.000 1.065 287 I HN 0.323 nan 8.210 nan 0.000 0.418 288 D N 1.332 121.711 120.400 -0.034 0.000 2.133 288 D HA -0.235 4.407 4.640 0.003 0.000 0.195 288 D C 2.034 178.321 176.300 -0.021 0.000 0.997 288 D CA 2.248 56.232 54.000 -0.027 0.000 0.840 288 D CB -0.403 40.367 40.800 -0.049 0.000 0.947 288 D HN 0.702 nan 8.370 nan 0.000 0.452 289 I N -1.789 118.739 120.570 -0.071 0.000 3.564 289 I HA 0.047 4.219 4.170 0.003 0.000 0.294 289 I C 1.741 177.869 176.117 0.019 0.000 1.289 289 I CA 0.283 61.562 61.300 -0.035 0.000 1.325 289 I CB 0.002 37.909 38.000 -0.156 0.000 1.039 289 I HN -0.213 nan 8.210 nan 0.000 0.474 290 R N 1.400 121.912 120.500 0.020 0.000 2.127 290 R HA -0.145 4.197 4.340 0.003 0.000 0.238 290 R C 1.961 178.364 176.300 0.171 0.000 1.134 290 R CA 1.241 57.363 56.100 0.037 0.000 0.975 290 R CB -0.400 29.947 30.300 0.079 0.000 0.865 290 R HN 0.279 nan 8.270 nan 0.000 0.447 291 K N 0.782 121.291 120.400 0.182 0.000 2.103 291 K HA -0.127 4.195 4.320 0.003 0.000 0.207 291 K C 1.463 178.179 176.600 0.193 0.000 1.048 291 K CA 1.548 57.960 56.287 0.210 0.000 0.930 291 K CB -0.126 32.446 32.500 0.120 0.000 0.716 291 K HN 0.114 nan 8.250 nan 0.000 0.444 292 D N -0.302 120.183 120.400 0.141 0.000 2.213 292 D HA -0.028 4.614 4.640 0.003 0.000 0.205 292 D C 1.835 178.197 176.300 0.104 0.000 0.961 292 D CA 0.552 54.626 54.000 0.124 0.000 0.853 292 D CB 0.025 40.906 40.800 0.134 0.000 0.967 292 D HN 0.119 nan 8.370 nan 0.000 0.496 293 L N -0.089 121.172 121.223 0.063 0.000 1.989 293 L HA -0.220 4.122 4.340 0.003 0.000 0.211 293 L C 2.417 179.285 176.870 -0.003 0.000 1.071 293 L CA 1.232 56.060 54.840 -0.019 0.000 0.749 293 L CB -0.798 41.178 42.059 -0.139 0.000 0.890 293 L HN 0.029 nan 8.230 nan 0.000 0.431 294 Y N 0.289 120.615 120.300 0.043 0.000 2.193 294 Y HA -0.248 4.304 4.550 0.003 0.000 0.285 294 Y C 2.416 178.344 175.900 0.047 0.000 1.166 294 Y CA 1.338 59.468 58.100 0.050 0.000 1.181 294 Y CB -0.496 37.996 38.460 0.053 0.000 0.976 294 Y HN 0.176 nan 8.280 nan 0.000 0.520 295 A N -1.054 121.893 122.820 0.211 0.000 2.379 295 A HA 0.181 4.503 4.320 0.003 0.000 0.236 295 A C 0.452 178.092 177.584 0.094 0.000 1.272 295 A CA 0.022 52.141 52.037 0.136 0.000 0.886 295 A CB -0.187 18.879 19.000 0.110 0.000 0.962 295 A HN 0.316 nan 8.150 nan 0.000 0.504 296 N N 0.917 119.669 118.700 0.086 0.000 2.651 296 N HA 0.046 4.787 4.740 0.003 0.000 0.277 296 N C -1.381 174.158 175.510 0.049 0.000 1.787 296 N CA -0.191 52.895 53.050 0.060 0.000 0.818 296 N CB 0.451 38.969 38.487 0.053 0.000 1.316 296 N HN 0.242 nan 8.380 nan 0.000 0.503 297 N N 1.268 120.002 118.700 0.057 0.000 2.469 297 N HA 0.177 4.919 4.740 0.003 0.000 0.239 297 N C -0.843 174.695 175.510 0.047 0.000 1.053 297 N CA -0.064 53.015 53.050 0.048 0.000 0.937 297 N CB 0.727 39.254 38.487 0.067 0.000 1.163 297 N HN -0.075 nan 8.380 nan 0.000 0.509 298 V N 4.547 124.484 119.914 0.038 0.000 2.427 298 V HA 0.422 4.544 4.120 0.003 0.000 0.286 298 V C 0.602 176.719 176.094 0.038 0.000 1.034 298 V CA -0.562 61.761 62.300 0.038 0.000 0.893 298 V CB 1.380 33.224 31.823 0.034 0.000 0.982 298 V HN 0.551 nan 8.190 nan 0.000 0.452 299 M N 4.351 123.976 119.600 0.041 0.000 2.336 299 M HA 0.616 5.098 4.480 0.003 0.000 0.342 299 M C -0.216 176.106 176.300 0.037 0.000 1.128 299 M CA -0.046 55.279 55.300 0.042 0.000 1.016 299 M CB 1.969 34.600 32.600 0.051 0.000 1.665 299 M HN 0.884 nan 8.290 nan 0.000 0.445 300 S N 1.728 117.449 115.700 0.035 0.000 2.570 300 S HA 0.965 5.437 4.470 0.003 0.000 0.270 300 S C -0.606 174.010 174.600 0.027 0.000 1.149 300 S CA -0.185 58.034 58.200 0.031 0.000 0.837 300 S CB 2.092 65.317 63.200 0.042 0.000 1.124 300 S HN 1.306 nan 8.310 nan 0.000 0.465 301 G N -0.011 108.798 108.800 0.014 0.000 2.742 301 G HA2 0.431 4.393 3.960 0.003 0.000 0.686 301 G HA3 0.431 4.393 3.960 0.003 0.000 0.686 301 G C 0.776 175.656 174.900 -0.034 0.000 1.220 301 G CA -0.061 45.041 45.100 0.005 0.000 0.783 301 G HN 1.870 nan 8.290 nan 0.000 0.646 302 G N 0.292 109.057 108.800 -0.057 0.000 2.679 302 G HA2 -0.244 3.718 3.960 0.003 0.000 0.222 302 G HA3 -0.244 3.718 3.960 0.003 0.000 0.222 302 G C 1.754 176.594 174.900 -0.100 0.000 1.164 302 G CA 2.399 47.438 45.100 -0.101 0.000 0.769 302 G HN 1.590 nan 8.290 nan 0.000 0.610 303 T N 0.592 115.132 114.554 -0.023 0.000 3.160 303 T HA 0.082 4.433 4.350 0.003 0.000 0.257 303 T C 2.227 177.019 174.700 0.154 0.000 1.147 303 T CA 1.472 63.615 62.100 0.072 0.000 1.064 303 T CB -0.194 68.742 68.868 0.113 0.000 0.949 303 T HN 0.594 nan 8.240 nan 0.000 0.526 304 T N -0.817 113.772 114.554 0.057 0.000 3.122 304 T HA 0.238 4.590 4.350 0.003 0.000 0.250 304 T C 1.385 176.125 174.700 0.067 0.000 1.067 304 T CA -0.204 61.960 62.100 0.106 0.000 0.966 304 T CB -0.182 68.724 68.868 0.063 0.000 1.002 304 T HN 0.127 nan 8.240 nan 0.000 0.542 305 M N 1.031 120.575 119.600 -0.093 0.000 2.568 305 M HA 0.272 4.753 4.480 0.003 0.000 0.226 305 M C -0.668 175.546 176.300 -0.145 0.000 1.148 305 M CA -0.220 54.993 55.300 -0.145 0.000 1.007 305 M CB -1.053 31.415 32.600 -0.220 0.000 1.651 305 M HN 0.310 nan 8.290 nan 0.000 0.488 306 Y N 2.002 122.336 120.300 0.057 0.000 2.465 306 Y HA 0.162 4.714 4.550 0.003 0.000 0.331 306 Y C -1.716 174.248 175.900 0.108 0.000 1.102 306 Y CA -2.113 56.045 58.100 0.096 0.000 1.358 306 Y CB -0.507 38.023 38.460 0.117 0.000 1.213 306 Y HN 0.122 nan 8.280 nan 0.000 0.525 307 P HA 0.044 nan 4.420 nan 0.000 0.265 307 P C 0.916 178.361 177.300 0.242 0.000 1.187 307 P CA 1.382 64.593 63.100 0.184 0.000 0.766 307 P CB 0.709 32.493 31.700 0.139 0.000 0.820 308 G N 2.480 111.379 108.800 0.165 0.000 2.254 308 G HA2 -0.334 3.628 3.960 0.003 0.000 0.225 308 G HA3 -0.334 3.628 3.960 0.003 0.000 0.225 308 G C 0.965 175.939 174.900 0.123 0.000 1.003 308 G CA 0.216 45.400 45.100 0.141 0.000 0.622 308 G HN 0.540 nan 8.290 nan 0.000 0.507 309 I N 1.748 122.426 120.570 0.180 0.000 2.163 309 I HA 0.032 4.204 4.170 0.003 0.000 0.243 309 I C 3.008 179.223 176.117 0.163 0.000 1.085 309 I CA 2.701 64.124 61.300 0.205 0.000 1.347 309 I CB -0.191 37.966 38.000 0.262 0.000 1.044 309 I HN 0.458 nan 8.210 nan 0.000 0.408 310 A N -0.266 122.628 122.820 0.122 0.000 1.933 310 A HA -0.244 4.078 4.320 0.003 0.000 0.218 310 A C 1.997 179.627 177.584 0.076 0.000 1.175 310 A CA 2.156 54.251 52.037 0.096 0.000 0.628 310 A CB -0.678 18.367 19.000 0.074 0.000 0.814 310 A HN 0.497 nan 8.150 nan 0.000 0.444 311 D N -1.252 119.180 120.400 0.054 0.000 2.194 311 D HA -0.054 4.588 4.640 0.003 0.000 0.204 311 D C 2.112 178.410 176.300 -0.004 0.000 0.964 311 D CA 1.014 55.029 54.000 0.025 0.000 0.846 311 D CB -0.124 40.683 40.800 0.013 0.000 0.962 311 D HN 0.422 nan 8.370 nan 0.000 0.490 312 R N 0.435 120.918 120.500 -0.029 0.000 2.066 312 R HA -0.061 4.281 4.340 0.003 0.000 0.232 312 R C 2.098 178.380 176.300 -0.030 0.000 1.131 312 R CA 1.006 57.023 56.100 -0.137 0.000 0.955 312 R CB -0.455 29.633 30.300 -0.353 0.000 0.851 312 R HN -0.041 nan 8.270 nan 0.000 0.432 313 M N 0.733 120.409 119.600 0.126 0.000 2.108 313 M HA -0.182 4.300 4.480 0.003 0.000 0.261 313 M C 2.139 178.517 176.300 0.130 0.000 1.066 313 M CA 2.113 57.535 55.300 0.204 0.000 1.107 313 M CB -0.354 32.368 32.600 0.202 0.000 1.356 313 M HN 0.331 nan 8.290 nan 0.000 0.406 314 Q N 0.068 119.921 119.800 0.088 0.000 2.170 314 Q HA -0.219 4.123 4.340 0.003 0.000 0.203 314 Q C 1.838 177.866 176.000 0.047 0.000 0.976 314 Q CA 2.290 58.136 55.803 0.073 0.000 0.858 314 Q CB -0.343 28.428 28.738 0.055 0.000 0.907 314 Q HN 0.650 nan 8.270 nan 0.000 0.433 315 K N -0.271 120.136 120.400 0.013 0.000 2.029 315 K HA -0.089 4.232 4.320 0.003 0.000 0.205 315 K C 1.875 178.472 176.600 -0.005 0.000 1.042 315 K CA 1.214 57.492 56.287 -0.014 0.000 0.949 315 K CB -0.108 32.359 32.500 -0.055 0.000 0.740 315 K HN 0.096 nan 8.250 nan 0.000 0.442 316 E N 1.035 121.223 120.200 -0.019 0.000 2.118 316 E HA -0.185 4.167 4.350 0.003 0.000 0.195 316 E C 2.134 178.804 176.600 0.117 0.000 0.992 316 E CA 1.239 57.644 56.400 0.008 0.000 0.804 316 E CB -0.184 29.459 29.700 -0.096 0.000 0.741 316 E HN 0.482 nan 8.360 nan 0.000 0.458 317 I N 1.000 121.662 120.570 0.152 0.000 2.394 317 I HA -0.199 3.973 4.170 0.003 0.000 0.251 317 I C 2.184 178.378 176.117 0.129 0.000 1.136 317 I CA 1.032 62.446 61.300 0.190 0.000 1.425 317 I CB -0.328 37.816 38.000 0.240 0.000 1.079 317 I HN 0.052 nan 8.210 nan 0.000 0.425 318 T N 0.599 115.196 114.554 0.071 0.000 2.881 318 T HA -0.078 4.274 4.350 0.003 0.000 0.270 318 T C 1.734 176.435 174.700 0.001 0.000 1.068 318 T CA 1.380 63.495 62.100 0.025 0.000 1.131 318 T CB -0.058 68.814 68.868 0.007 0.000 0.871 318 T HN 0.475 nan 8.240 nan 0.000 0.479 319 A N -0.157 122.667 122.820 0.005 0.000 2.195 319 A HA 0.401 4.723 4.320 0.003 0.000 0.210 319 A C 1.944 179.501 177.584 -0.044 0.000 1.165 319 A CA 0.267 52.293 52.037 -0.018 0.000 0.806 319 A CB -0.136 18.856 19.000 -0.014 0.000 0.847 319 A HN 0.454 nan 8.150 nan 0.000 0.482 320 L N -1.153 120.037 121.223 -0.054 0.000 2.470 320 L HA 0.296 4.638 4.340 0.003 0.000 0.219 320 L C 1.394 178.174 176.870 -0.149 0.000 1.071 320 L CA 0.330 55.044 54.840 -0.211 0.000 0.850 320 L CB 0.025 41.864 42.059 -0.367 0.000 1.040 320 L HN 0.343 nan 8.230 nan 0.000 0.475 321 A N 0.041 122.874 122.820 0.021 0.000 2.264 321 A HA 0.547 4.869 4.320 0.003 0.000 0.304 321 A C -2.264 175.302 177.584 -0.030 0.000 1.100 321 A CA -1.313 50.770 52.037 0.076 0.000 0.839 321 A CB -0.347 18.577 19.000 -0.128 0.000 1.121 321 A HN -0.100 nan 8.150 nan 0.000 0.496 322 P HA 0.003 nan 4.420 nan 0.000 0.263 322 P C 0.831 178.087 177.300 -0.073 0.000 1.175 322 P CA 0.664 63.741 63.100 -0.037 0.000 0.761 322 P CB 0.551 32.228 31.700 -0.038 0.000 0.794 323 S N 0.671 116.343 115.700 -0.046 0.000 2.474 323 S HA -0.135 4.337 4.470 0.003 0.000 0.235 323 S C 1.404 175.971 174.600 -0.054 0.000 0.997 323 S CA 1.384 59.555 58.200 -0.048 0.000 0.949 323 S CB -1.294 61.888 63.200 -0.030 0.000 0.766 323 S HN 0.601 nan 8.310 nan 0.000 0.517 324 T N -1.300 113.222 114.554 -0.054 0.000 3.148 324 T HA 0.292 4.644 4.350 0.003 0.000 0.253 324 T C 0.392 175.048 174.700 -0.074 0.000 1.134 324 T CA -0.149 61.921 62.100 -0.050 0.000 1.051 324 T CB -0.495 68.353 68.868 -0.033 0.000 0.959 324 T HN 0.321 nan 8.240 nan 0.000 0.525 325 M N 2.298 121.820 119.600 -0.129 0.000 2.233 325 M HA 0.320 4.801 4.480 0.003 0.000 0.350 325 M C -0.007 176.204 176.300 -0.149 0.000 1.176 325 M CA -0.294 54.885 55.300 -0.203 0.000 1.150 325 M CB 0.707 33.026 32.600 -0.468 0.000 1.530 325 M HN -0.179 nan 8.290 nan 0.000 0.459 326 K N 5.058 125.398 120.400 -0.099 0.000 2.234 326 K HA 0.361 4.683 4.320 0.003 0.000 0.277 326 K C -1.577 175.026 176.600 0.006 0.000 1.038 326 K CA -0.347 55.920 56.287 -0.033 0.000 0.888 326 K CB 0.464 32.964 32.500 0.000 0.000 1.091 326 K HN 0.595 nan 8.250 nan 0.000 0.467 327 I N 3.909 124.493 120.570 0.023 0.000 2.406 327 I HA 0.383 4.555 4.170 0.003 0.000 0.290 327 I C -0.085 176.084 176.117 0.086 0.000 0.999 327 I CA -0.682 60.670 61.300 0.086 0.000 1.124 327 I CB 1.443 39.491 38.000 0.080 0.000 1.289 327 I HN 0.443 nan 8.210 nan 0.000 0.441 328 K N 6.747 127.213 120.400 0.110 0.000 2.507 328 K HA 0.651 4.973 4.320 0.003 0.000 0.251 328 K C -1.481 175.169 176.600 0.084 0.000 0.943 328 K CA -0.615 55.721 56.287 0.082 0.000 0.794 328 K CB 2.338 34.878 32.500 0.067 0.000 1.188 328 K HN 0.522 nan 8.250 nan 0.000 0.428 329 I N 2.843 123.456 120.570 0.071 0.000 2.420 329 I HA 0.440 4.612 4.170 0.003 0.000 0.282 329 I C -0.658 175.493 176.117 0.057 0.000 1.019 329 I CA -0.594 60.749 61.300 0.072 0.000 1.130 329 I CB 1.079 39.126 38.000 0.077 0.000 1.262 329 I HN 0.348 nan 8.210 nan 0.000 0.454 330 I N 5.623 126.224 120.570 0.052 0.000 2.354 330 I HA 0.785 4.957 4.170 0.003 0.000 0.292 330 I C 0.199 176.340 176.117 0.041 0.000 0.989 330 I CA -0.395 60.930 61.300 0.041 0.000 1.188 330 I CB 1.950 39.972 38.000 0.036 0.000 1.342 330 I HN 0.827 nan 8.210 nan 0.000 0.457 331 A N 7.973 130.815 122.820 0.036 0.000 3.158 331 A HA 0.496 4.817 4.320 0.003 0.000 0.302 331 A C -2.617 174.983 177.584 0.025 0.000 1.162 331 A CA -0.941 51.117 52.037 0.035 0.000 0.824 331 A CB -0.088 18.940 19.000 0.046 0.000 1.322 331 A HN 0.427 nan 8.150 nan 0.000 0.510 332 P HA 0.256 nan 4.420 nan 0.000 0.272 332 P C -2.277 175.028 177.300 0.007 0.000 1.230 332 P CA -0.859 62.250 63.100 0.015 0.000 0.788 332 P CB 0.958 32.668 31.700 0.017 0.000 0.949 333 P HA -0.040 nan 4.420 nan 0.000 0.220 333 P C 1.156 178.446 177.300 -0.017 0.000 1.152 333 P CA 1.235 64.329 63.100 -0.010 0.000 0.812 333 P CB 0.028 31.726 31.700 -0.004 0.000 0.792 334 E N -0.664 119.541 120.200 0.008 0.000 2.463 334 E HA -0.128 4.224 4.350 0.003 0.000 0.201 334 E C 1.987 178.599 176.600 0.020 0.000 1.045 334 E CA 0.179 56.597 56.400 0.030 0.000 0.872 334 E CB -0.416 29.321 29.700 0.062 0.000 0.797 334 E HN 0.101 nan 8.360 nan 0.000 0.538 335 R N 1.218 121.715 120.500 -0.005 0.000 2.133 335 R HA -0.321 4.020 4.340 0.003 0.000 0.245 335 R C 2.132 178.414 176.300 -0.030 0.000 1.137 335 R CA 2.225 58.321 56.100 -0.005 0.000 0.947 335 R CB -0.174 30.116 30.300 -0.018 0.000 0.865 335 R HN 0.029 nan 8.270 nan 0.000 0.437 336 K N -0.893 119.425 120.400 -0.137 0.000 2.173 336 K HA -0.208 4.114 4.320 0.003 0.000 0.207 336 K C 0.424 176.935 176.600 -0.149 0.000 1.046 336 K CA 1.802 57.941 56.287 -0.247 0.000 0.929 336 K CB -0.040 32.154 32.500 -0.511 0.000 0.720 336 K HN 0.304 nan 8.250 nan 0.000 0.453 337 Y N -0.185 120.128 120.300 0.023 0.000 2.706 337 Y HA 0.202 4.753 4.550 0.003 0.000 0.255 337 Y C 1.524 177.505 175.900 0.135 0.000 1.163 337 Y CA -0.313 57.818 58.100 0.052 0.000 1.174 337 Y CB 0.292 38.746 38.460 -0.009 0.000 1.200 337 Y HN 0.155 nan 8.280 nan 0.000 0.544 338 S N -2.057 113.772 115.700 0.216 0.000 2.428 338 S HA -0.104 4.368 4.470 0.003 0.000 0.230 338 S C 1.836 176.544 174.600 0.179 0.000 1.014 338 S CA 1.079 59.386 58.200 0.179 0.000 0.957 338 S CB -0.761 62.502 63.200 0.105 0.000 0.784 338 S HN 0.178 nan 8.310 nan 0.000 0.499 339 V N 0.186 120.205 119.914 0.176 0.000 2.515 339 V HA -0.106 4.016 4.120 0.003 0.000 0.250 339 V C 2.087 178.269 176.094 0.146 0.000 1.058 339 V CA 1.736 64.115 62.300 0.132 0.000 1.064 339 V CB -0.925 30.965 31.823 0.111 0.000 0.675 339 V HN 0.716 nan 8.190 nan 0.000 0.461 340 W N 0.429 121.757 121.300 0.047 0.000 2.379 340 W HA -0.121 4.541 4.660 0.003 0.000 0.307 340 W C 2.205 178.742 176.519 0.029 0.000 1.200 340 W CA 1.597 58.957 57.345 0.024 0.000 1.297 340 W CB -0.136 29.326 29.460 0.003 0.000 1.140 340 W HN 0.156 nan 8.180 nan 0.000 0.507 341 I N 0.400 121.185 120.570 0.360 0.000 2.179 341 I HA -0.244 3.928 4.170 0.003 0.000 0.242 341 I C 2.630 178.751 176.117 0.007 0.000 1.088 341 I CA 1.705 63.152 61.300 0.245 0.000 1.357 341 I CB -1.283 36.866 38.000 0.248 0.000 1.051 341 I HN 0.163 nan 8.210 nan 0.000 0.409 342 G N 0.263 109.085 108.800 0.038 0.000 2.462 342 G HA2 -0.189 3.773 3.960 0.003 0.000 0.220 342 G HA3 -0.189 3.773 3.960 0.003 0.000 0.220 342 G C 1.653 176.540 174.900 -0.021 0.000 1.121 342 G CA 0.862 46.013 45.100 0.085 0.000 0.758 342 G HN 0.524 nan 8.290 nan 0.000 0.559 343 G N 0.475 109.161 108.800 -0.189 0.000 2.414 343 G HA2 -0.189 3.773 3.960 0.003 0.000 0.215 343 G HA3 -0.189 3.773 3.960 0.003 0.000 0.215 343 G C 2.106 176.758 174.900 -0.412 0.000 1.188 343 G CA 1.591 46.486 45.100 -0.341 0.000 0.783 343 G HN 0.518 nan 8.290 nan 0.000 0.537 344 S N 0.376 115.737 115.700 -0.565 0.000 2.356 344 S HA -0.101 4.370 4.470 0.003 0.000 0.223 344 S C 2.454 176.939 174.600 -0.191 0.000 1.032 344 S CA 1.284 59.213 58.200 -0.451 0.000 1.005 344 S CB -0.364 62.498 63.200 -0.564 0.000 0.867 344 S HN 0.329 nan 8.310 nan 0.000 0.449 345 I N 1.318 121.821 120.570 -0.112 0.000 2.113 345 I HA -0.232 3.940 4.170 0.003 0.000 0.242 345 I C 2.508 178.599 176.117 -0.043 0.000 1.064 345 I CA 1.676 62.960 61.300 -0.027 0.000 1.320 345 I CB -0.341 37.657 38.000 -0.004 0.000 1.028 345 I HN 0.374 nan 8.210 nan 0.000 0.406 346 L N 0.066 121.205 121.223 -0.140 0.000 2.093 346 L HA -0.167 4.175 4.340 0.003 0.000 0.208 346 L C 2.482 178.921 176.870 -0.719 0.000 1.085 346 L CA 1.547 56.092 54.840 -0.493 0.000 0.755 346 L CB -0.266 41.321 42.059 -0.787 0.000 0.904 346 L HN 0.276 nan 8.230 nan 0.000 0.435 347 A N -1.273 121.287 122.820 -0.434 0.000 2.132 347 A HA -0.045 4.276 4.320 0.003 0.000 0.213 347 A C 2.070 179.722 177.584 0.113 0.000 1.154 347 A CA 0.896 52.814 52.037 -0.198 0.000 0.753 347 A CB -0.187 18.807 19.000 -0.010 0.000 0.826 347 A HN 0.537 nan 8.150 nan 0.000 0.469 348 S N -0.824 114.889 115.700 0.023 0.000 2.556 348 S HA 0.343 4.815 4.470 0.003 0.000 0.216 348 S C 0.349 175.002 174.600 0.088 0.000 0.970 348 S CA -0.304 57.949 58.200 0.088 0.000 0.912 348 S CB -0.262 62.971 63.200 0.054 0.000 0.790 348 S HN 0.328 nan 8.310 nan 0.000 0.504 349 L N 2.709 123.972 121.223 0.067 0.000 2.283 349 L HA 0.262 4.604 4.340 0.003 0.000 0.287 349 L C 1.161 178.108 176.870 0.128 0.000 1.073 349 L CA -0.317 54.569 54.840 0.077 0.000 0.822 349 L CB 0.748 42.832 42.059 0.043 0.000 1.186 349 L HN 0.239 nan 8.230 nan 0.000 0.436 350 S N 1.657 117.416 115.700 0.099 0.000 2.444 350 S HA -0.335 4.137 4.470 0.003 0.000 0.274 350 S C 1.822 176.476 174.600 0.090 0.000 1.130 350 S CA 2.682 60.935 58.200 0.089 0.000 1.243 350 S CB -0.379 62.857 63.200 0.060 0.000 1.166 350 S HN 0.922 nan 8.310 nan 0.000 0.439 351 T N -1.393 113.208 114.554 0.079 0.000 3.098 351 T HA 0.019 4.371 4.350 0.003 0.000 0.266 351 T C 1.284 176.019 174.700 0.058 0.000 1.145 351 T CA 0.919 63.053 62.100 0.057 0.000 1.092 351 T CB -0.397 68.499 68.868 0.046 0.000 0.908 351 T HN 0.390 nan 8.240 nan 0.000 0.526 352 F N 1.351 121.243 119.950 -0.095 0.000 2.473 352 F HA 0.285 4.814 4.527 0.003 0.000 0.294 352 F C 2.262 177.959 175.800 -0.172 0.000 1.103 352 F CA 0.097 57.973 58.000 -0.206 0.000 1.442 352 F CB -0.234 38.586 39.000 -0.301 0.000 1.097 352 F HN 0.002 nan 8.300 nan 0.000 0.547 353 Q N 0.504 120.302 119.800 -0.003 0.000 2.197 353 Q HA -0.264 4.077 4.340 0.003 0.000 0.211 353 Q C 1.407 177.413 176.000 0.010 0.000 0.993 353 Q CA 1.549 57.411 55.803 0.097 0.000 0.883 353 Q CB -0.609 28.230 28.738 0.167 0.000 0.916 353 Q HN 0.303 nan 8.270 nan 0.000 0.418 354 Q N -1.400 118.342 119.800 -0.097 0.000 2.294 354 Q HA 0.230 4.572 4.340 0.003 0.000 0.256 354 Q C 0.431 176.317 176.000 -0.191 0.000 0.907 354 Q CA 0.236 55.989 55.803 -0.083 0.000 0.954 354 Q CB 0.014 28.723 28.738 -0.049 0.000 1.102 354 Q HN 0.389 nan 8.270 nan 0.000 0.429 355 M N -2.627 116.728 119.600 -0.408 0.000 2.180 355 M HA 0.153 4.635 4.480 0.003 0.000 0.289 355 M C -0.439 175.603 176.300 -0.431 0.000 1.089 355 M CA -0.148 54.812 55.300 -0.566 0.000 1.120 355 M CB 0.673 32.663 32.600 -1.017 0.000 1.864 355 M HN 0.179 nan 8.290 nan 0.000 0.636 356 W N 2.087 123.143 121.300 -0.405 0.000 2.388 356 W HA -0.040 4.622 4.660 0.003 0.000 0.349 356 W C -0.002 176.550 176.519 0.055 0.000 1.254 356 W CA 0.235 57.532 57.345 -0.080 0.000 1.380 356 W CB 0.037 29.476 29.460 -0.036 0.000 1.224 356 W HN 0.027 nan 8.180 nan 0.000 0.613 357 I N 2.367 123.216 120.570 0.464 0.000 2.307 357 I HA 0.156 4.328 4.170 0.003 0.000 0.289 357 I C 0.347 176.752 176.117 0.481 0.000 1.021 357 I CA -0.632 60.908 61.300 0.400 0.000 1.224 357 I CB 0.403 38.658 38.000 0.425 0.000 1.376 357 I HN 0.288 nan 8.210 nan 0.000 0.470 358 T N 2.630 117.336 114.554 0.254 0.000 2.899 358 T HA 0.229 4.581 4.350 0.003 0.000 0.284 358 T C 1.198 175.818 174.700 -0.134 0.000 1.004 358 T CA -0.944 61.227 62.100 0.119 0.000 1.043 358 T CB 1.573 70.467 68.868 0.043 0.000 1.013 358 T HN 0.675 nan 8.240 nan 0.000 0.518 359 K N 0.731 120.993 120.400 -0.229 0.000 2.032 359 K HA -0.248 4.074 4.320 0.003 0.000 0.209 359 K C 2.015 178.427 176.600 -0.314 0.000 1.048 359 K CA 1.070 57.040 56.287 -0.529 0.000 0.927 359 K CB -0.369 31.977 32.500 -0.256 0.000 0.712 359 K HN 0.510 nan 8.250 nan 0.000 0.441 360 Q N 0.940 120.644 119.800 -0.159 0.000 2.197 360 Q HA -0.199 4.142 4.340 0.003 0.000 0.207 360 Q C 1.937 177.875 176.000 -0.104 0.000 0.984 360 Q CA 1.586 57.323 55.803 -0.109 0.000 0.869 360 Q CB 0.029 28.727 28.738 -0.066 0.000 0.906 360 Q HN 0.434 nan 8.270 nan 0.000 0.426 361 E N -0.771 119.373 120.200 -0.093 0.000 2.072 361 E HA -0.160 4.192 4.350 0.003 0.000 0.191 361 E C 1.693 178.262 176.600 -0.051 0.000 0.985 361 E CA 0.880 57.257 56.400 -0.038 0.000 0.801 361 E CB -0.245 29.479 29.700 0.041 0.000 0.750 361 E HN 0.415 nan 8.360 nan 0.000 0.452 362 Y N 2.000 122.105 120.300 -0.325 0.000 2.159 362 Y HA -0.125 4.426 4.550 0.003 0.000 0.285 362 Y C 1.911 177.682 175.900 -0.215 0.000 1.106 362 Y CA 1.608 59.524 58.100 -0.307 0.000 1.095 362 Y CB -0.451 37.589 38.460 -0.701 0.000 1.015 362 Y HN -0.091 nan 8.280 nan 0.000 0.491 363 D N 0.628 120.865 120.400 -0.271 0.000 2.339 363 D HA -0.253 4.389 4.640 0.003 0.000 0.189 363 D C 1.700 177.843 176.300 -0.262 0.000 1.022 363 D CA 2.072 55.924 54.000 -0.247 0.000 0.884 363 D CB -0.272 40.451 40.800 -0.129 0.000 0.916 363 D HN 0.601 nan 8.370 nan 0.000 0.453 364 E N 0.535 120.615 120.200 -0.200 0.000 2.408 364 E HA 0.190 4.542 4.350 0.003 0.000 0.289 364 E C 0.831 177.320 176.600 -0.184 0.000 0.770 364 E CA 0.246 56.551 56.400 -0.159 0.000 1.717 364 E CB -0.173 29.465 29.700 -0.104 0.000 1.271 364 E HN 0.167 nan 8.360 nan 0.000 0.567 365 A N 1.091 123.832 122.820 -0.132 0.000 2.555 365 A HA 0.217 4.539 4.320 0.003 0.000 0.233 365 A C 0.761 178.241 177.584 -0.172 0.000 1.060 365 A CA 0.630 52.598 52.037 -0.115 0.000 0.759 365 A CB -0.238 18.728 19.000 -0.057 0.000 0.995 365 A HN 0.410 nan 8.150 nan 0.000 0.506 366 G N 0.732 109.446 108.800 -0.143 0.000 2.418 366 G HA2 0.352 4.314 3.960 0.003 0.000 0.276 366 G HA3 0.352 4.314 3.960 0.003 0.000 0.276 366 G C -1.312 173.572 174.900 -0.027 0.000 1.442 366 G CA 0.243 45.239 45.100 -0.172 0.000 1.066 366 G HN 0.582 nan 8.290 nan 0.000 0.553 367 P HA 0.117 nan 4.420 nan 0.000 0.255 367 P C 1.095 178.519 177.300 0.206 0.000 1.248 367 P CA 0.426 63.776 63.100 0.417 0.000 0.807 367 P CB 0.495 32.428 31.700 0.388 0.000 1.150 368 S N -0.369 115.367 115.700 0.060 0.000 2.603 368 S HA -0.009 4.463 4.470 0.003 0.000 0.220 368 S C 1.637 176.199 174.600 -0.062 0.000 0.967 368 S CA -0.026 58.112 58.200 -0.103 0.000 0.920 368 S CB -0.820 62.289 63.200 -0.153 0.000 0.773 368 S HN 0.060 nan 8.310 nan 0.000 0.529 369 I N 3.002 123.618 120.570 0.077 0.000 2.252 369 I HA -0.155 4.017 4.170 0.003 0.000 0.245 369 I C 2.168 178.376 176.117 0.150 0.000 1.102 369 I CA 0.914 62.276 61.300 0.105 0.000 1.385 369 I CB -0.471 37.615 38.000 0.143 0.000 1.064 369 I HN 0.215 nan 8.210 nan 0.000 0.414 370 V N -0.762 119.271 119.914 0.198 0.000 2.511 370 V HA -0.307 3.815 4.120 0.003 0.000 0.257 370 V C 1.210 177.381 176.094 0.128 0.000 1.088 370 V CA 1.533 63.919 62.300 0.144 0.000 1.098 370 V CB -2.387 29.503 31.823 0.111 0.000 0.674 370 V HN 0.460 nan 8.190 nan 0.000 0.470 371 H N 2.303 121.368 119.070 -0.009 0.000 4.181 371 H HA 0.230 4.787 4.556 0.003 0.000 0.216 371 H C 0.570 175.877 175.328 -0.035 0.000 1.325 371 H CA 0.107 56.141 56.048 -0.023 0.000 1.529 371 H CB -0.657 29.105 29.762 -0.000 0.000 1.761 371 H HN 0.301 nan 8.280 nan 0.000 0.727 372 R N 2.478 122.968 120.500 -0.016 0.000 3.785 372 R HA 0.108 4.449 4.340 0.003 0.000 0.255 372 R C 0.125 176.367 176.300 -0.098 0.000 1.485 372 R CA -0.561 55.514 56.100 -0.042 0.000 1.555 372 R CB 0.140 30.399 30.300 -0.069 0.000 1.362 372 R HN 0.174 nan 8.270 nan 0.000 0.702 373 K N 1.152 121.497 120.400 -0.091 0.000 2.449 373 K HA 0.070 4.392 4.320 0.003 0.000 0.237 373 K C 0.186 176.666 176.600 -0.200 0.000 1.265 373 K CA 0.079 56.255 56.287 -0.185 0.000 1.193 373 K CB -0.983 31.462 32.500 -0.091 0.000 1.515 373 K HN 0.501 nan 8.250 nan 0.000 0.259 374 C N 0.000 119.184 119.300 -0.194 0.000 2.653 374 C HA 0.000 4.462 4.460 0.003 0.000 0.325 374 C CA 0.000 58.951 59.018 -0.112 0.000 1.963 374 C CB 0.000 27.628 27.740 -0.188 0.000 2.134 374 C HN 0.000 nan 8.230 nan 0.000 0.568