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 2ox1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLVATLSSP EELELAEKAD VVELRIDLFD FSGARVDKEK ILTCRRVSDG DATA SEQUENCE GKFEGDERER IEKMKRAFDS LNPDYVDLES DLPDSAFDFN CRIIESYHNF DATA SEQUENCE IRTPDYSELK GIVEGRRGDL VKIATMGKSK RDVETIVRIL TNYDDVVAFL DATA SEQUENCE MGERFSFTRV LAAYLGSPFI YCYVGSPKAP GQISLDDARE IISRLG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.019 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 1 M CB 0.000 32.558 32.600 -0.070 0.000 1.302 2 K N 3.046 123.507 120.400 0.102 0.000 2.426 2 K HA 0.707 5.024 4.320 -0.004 0.000 0.251 2 K C -0.963 175.642 176.600 0.008 0.000 0.941 2 K CA -0.950 55.387 56.287 0.083 0.000 0.808 2 K CB 2.733 35.327 32.500 0.157 0.000 1.265 2 K HN 0.592 nan 8.250 nan 0.000 0.432 3 L N 2.488 123.665 121.223 -0.078 0.000 2.319 3 L HA 0.262 4.600 4.340 -0.004 0.000 0.280 3 L C -0.232 176.471 176.870 -0.278 0.000 1.099 3 L CA -0.800 53.949 54.840 -0.151 0.000 0.828 3 L CB 0.718 42.708 42.059 -0.116 0.000 1.150 3 L HN 0.207 nan 8.230 nan 0.000 0.442 4 V N 3.197 122.854 119.914 -0.428 0.000 2.357 4 V HA 0.498 4.615 4.120 -0.004 0.000 0.284 4 V C 0.432 176.315 176.094 -0.351 0.000 1.018 4 V CA -0.555 61.390 62.300 -0.590 0.000 0.841 4 V CB 1.446 32.551 31.823 -1.197 0.000 0.991 4 V HN 0.863 nan 8.190 nan 0.000 0.437 5 A N 3.605 126.283 122.820 -0.236 0.000 2.274 5 A HA 0.680 4.997 4.320 -0.004 0.000 0.309 5 A C 0.354 177.892 177.584 -0.077 0.000 1.226 5 A CA -0.342 51.622 52.037 -0.122 0.000 0.853 5 A CB 0.446 19.385 19.000 -0.102 0.000 1.146 5 A HN 0.715 nan 8.150 nan 0.000 0.518 6 T N 3.948 118.514 114.554 0.019 0.000 2.780 6 T HA 0.466 4.813 4.350 -0.004 0.000 0.294 6 T C -0.069 174.664 174.700 0.055 0.000 0.949 6 T CA 0.185 62.321 62.100 0.059 0.000 1.074 6 T CB -0.043 68.911 68.868 0.142 0.000 0.910 6 T HN 0.434 nan 8.240 nan 0.000 0.501 7 L N 2.949 124.180 121.223 0.014 0.000 2.317 7 L HA 0.511 4.848 4.340 -0.004 0.000 0.281 7 L C 1.088 178.116 176.870 0.263 0.000 1.024 7 L CA -0.662 54.224 54.840 0.078 0.000 0.810 7 L CB 1.773 43.798 42.059 -0.057 0.000 1.240 7 L HN 0.757 nan 8.230 nan 0.000 0.427 8 S N -0.441 115.440 115.700 0.302 0.000 2.666 8 S HA 0.236 4.703 4.470 -0.004 0.000 0.239 8 S C 0.208 174.920 174.600 0.186 0.000 1.031 8 S CA 0.200 58.570 58.200 0.283 0.000 1.015 8 S CB 0.445 63.735 63.200 0.151 0.000 0.981 8 S HN 0.738 nan 8.310 nan 0.000 0.547 9 S N 0.148 115.920 115.700 0.120 0.000 2.587 9 S HA 0.572 5.039 4.470 -0.004 0.000 0.269 9 S C -2.863 171.547 174.600 -0.315 0.000 1.154 9 S CA -0.854 57.122 58.200 -0.373 0.000 0.824 9 S CB 1.098 64.140 63.200 -0.264 0.000 1.118 9 S HN -0.046 nan 8.310 nan 0.000 0.462 10 P HA 0.012 nan 4.420 nan 0.000 0.219 10 P C 0.993 178.236 177.300 -0.096 0.000 1.150 10 P CA 1.301 64.238 63.100 -0.272 0.000 0.814 10 P CB -0.082 31.403 31.700 -0.358 0.000 0.787 11 E N 0.717 120.837 120.200 -0.133 0.000 2.114 11 E HA -0.214 4.133 4.350 -0.004 0.000 0.199 11 E C 1.981 178.575 176.600 -0.010 0.000 1.008 11 E CA 1.501 57.865 56.400 -0.060 0.000 0.810 11 E CB -0.777 28.883 29.700 -0.066 0.000 0.739 11 E HN 0.484 nan 8.360 nan 0.000 0.456 12 E N -0.342 119.866 120.200 0.013 0.000 2.274 12 E HA -0.094 4.253 4.350 -0.004 0.000 0.194 12 E C 1.877 178.508 176.600 0.052 0.000 0.996 12 E CA 0.221 56.649 56.400 0.047 0.000 0.840 12 E CB -0.042 29.703 29.700 0.075 0.000 0.772 12 E HN 0.151 nan 8.360 nan 0.000 0.491 13 L N 1.242 122.515 121.223 0.082 0.000 2.081 13 L HA -0.243 4.094 4.340 -0.004 0.000 0.212 13 L C 2.024 178.910 176.870 0.027 0.000 1.080 13 L CA 1.672 56.550 54.840 0.063 0.000 0.754 13 L CB -0.277 41.846 42.059 0.107 0.000 0.893 13 L HN 0.080 nan 8.230 nan 0.000 0.433 14 E N -1.081 119.133 120.200 0.022 0.000 2.216 14 E HA -0.107 4.240 4.350 -0.004 0.000 0.192 14 E C 1.749 178.350 176.600 0.002 0.000 0.988 14 E CA 0.279 56.685 56.400 0.010 0.000 0.834 14 E CB 0.048 29.753 29.700 0.008 0.000 0.772 14 E HN 0.218 nan 8.360 nan 0.000 0.479 15 L N -0.136 121.089 121.223 0.005 0.000 2.552 15 L HA 0.049 4.387 4.340 -0.004 0.000 0.227 15 L C 1.682 178.542 176.870 -0.016 0.000 1.146 15 L CA 0.837 55.677 54.840 -0.001 0.000 0.858 15 L CB -0.679 41.388 42.059 0.013 0.000 0.969 15 L HN 0.030 nan 8.230 nan 0.000 0.451 16 A N -1.532 121.275 122.820 -0.021 0.000 2.423 16 A HA 0.063 4.381 4.320 -0.004 0.000 0.246 16 A C 1.980 179.537 177.584 -0.044 0.000 1.278 16 A CA -0.096 51.917 52.037 -0.041 0.000 0.903 16 A CB -0.210 18.761 19.000 -0.047 0.000 0.997 16 A HN 0.249 nan 8.150 nan 0.000 0.510 17 E N 1.587 121.768 120.200 -0.032 0.000 2.114 17 E HA -0.235 4.112 4.350 -0.004 0.000 0.199 17 E C 1.131 177.709 176.600 -0.037 0.000 1.008 17 E CA 1.341 57.723 56.400 -0.030 0.000 0.810 17 E CB -0.119 29.568 29.700 -0.021 0.000 0.739 17 E HN 0.629 nan 8.360 nan 0.000 0.456 18 K N 0.030 120.404 120.400 -0.043 0.000 2.574 18 K HA 0.031 4.348 4.320 -0.004 0.000 0.193 18 K C 0.570 177.133 176.600 -0.061 0.000 1.035 18 K CA 0.299 56.558 56.287 -0.048 0.000 0.982 18 K CB 0.074 32.543 32.500 -0.052 0.000 0.795 18 K HN 0.049 nan 8.250 nan 0.000 0.491 19 A N 1.249 124.027 122.820 -0.071 0.000 2.304 19 A HA 0.128 4.446 4.320 -0.004 0.000 0.301 19 A C 0.241 177.773 177.584 -0.086 0.000 1.132 19 A CA -0.640 51.340 52.037 -0.095 0.000 0.819 19 A CB 0.572 19.502 19.000 -0.117 0.000 1.094 19 A HN 0.035 nan 8.150 nan 0.000 0.492 20 D N 0.194 120.535 120.400 -0.098 0.000 2.213 20 D HA 0.090 4.728 4.640 -0.004 0.000 0.205 20 D C 0.225 176.468 176.300 -0.094 0.000 0.961 20 D CA 1.397 55.352 54.000 -0.073 0.000 0.853 20 D CB 0.233 41.004 40.800 -0.048 0.000 0.967 20 D HN 0.243 nan 8.370 nan 0.000 0.496 21 V N 0.543 120.352 119.914 -0.174 0.000 3.007 21 V HA 0.422 4.539 4.120 -0.004 0.000 0.311 21 V C -0.518 175.430 176.094 -0.243 0.000 1.120 21 V CA -0.925 61.245 62.300 -0.218 0.000 0.980 21 V CB 3.224 34.803 31.823 -0.407 0.000 1.033 21 V HN -0.252 nan 8.190 nan 0.000 0.429 22 V N 2.322 122.114 119.914 -0.202 0.000 2.588 22 V HA 0.516 4.633 4.120 -0.004 0.000 0.304 22 V C -0.523 175.449 176.094 -0.202 0.000 1.042 22 V CA -0.341 61.841 62.300 -0.196 0.000 0.877 22 V CB 1.896 33.623 31.823 -0.159 0.000 0.996 22 V HN 1.020 nan 8.190 nan 0.000 0.425 23 E N 5.990 126.079 120.200 -0.184 0.000 2.109 23 E HA 0.450 4.797 4.350 -0.004 0.000 0.278 23 E C -1.340 175.154 176.600 -0.176 0.000 0.954 23 E CA -0.592 55.731 56.400 -0.127 0.000 0.779 23 E CB 1.151 30.848 29.700 -0.005 0.000 1.093 23 E HN 0.654 nan 8.360 nan 0.000 0.401 24 L N 5.630 126.718 121.223 -0.225 0.000 2.270 24 L HA 0.398 4.736 4.340 -0.004 0.000 0.286 24 L C 0.439 177.282 176.870 -0.045 0.000 1.059 24 L CA -0.633 53.955 54.840 -0.420 0.000 0.839 24 L CB 0.641 42.393 42.059 -0.513 0.000 1.221 24 L HN 0.349 nan 8.230 nan 0.000 0.431 25 R N 4.463 125.040 120.500 0.128 0.000 2.608 25 R HA 0.140 4.478 4.340 -0.004 0.000 0.277 25 R C 1.163 177.656 176.300 0.323 0.000 1.341 25 R CA -0.131 56.093 56.100 0.206 0.000 1.199 25 R CB 0.385 30.798 30.300 0.189 0.000 1.156 25 R HN 0.750 nan 8.270 nan 0.000 0.558 26 I N -0.927 119.790 120.570 0.246 0.000 3.176 26 I HA -0.113 4.054 4.170 -0.004 0.000 0.275 26 I C 1.264 177.465 176.117 0.140 0.000 1.298 26 I CA 0.883 62.311 61.300 0.214 0.000 1.445 26 I CB -0.099 37.984 38.000 0.138 0.000 1.075 26 I HN 0.229 nan 8.210 nan 0.000 0.482 27 D N 1.768 122.254 120.400 0.143 0.000 2.312 27 D HA -0.145 4.493 4.640 -0.004 0.000 0.211 27 D C 1.901 178.297 176.300 0.160 0.000 0.964 27 D CA 0.933 55.040 54.000 0.177 0.000 0.877 27 D CB -0.127 40.781 40.800 0.179 0.000 0.924 27 D HN 0.519 nan 8.370 nan 0.000 0.515 28 L N -1.643 119.686 121.223 0.177 0.000 2.316 28 L HA 0.276 4.613 4.340 -0.004 0.000 0.207 28 L C 0.417 177.415 176.870 0.213 0.000 1.070 28 L CA 0.116 55.062 54.840 0.177 0.000 0.820 28 L CB 0.330 42.504 42.059 0.191 0.000 0.992 28 L HN -0.056 nan 8.230 nan 0.000 0.466 29 F N -0.386 119.562 119.950 -0.002 0.000 2.628 29 F HA 0.310 4.834 4.527 -0.005 0.000 0.309 29 F C -1.393 174.269 175.800 -0.231 0.000 1.108 29 F CA -1.258 56.627 58.000 -0.190 0.000 0.971 29 F CB 1.497 40.252 39.000 -0.407 0.000 1.279 29 F HN -0.200 nan 8.300 nan 0.000 0.441 30 D N 5.662 125.457 120.400 -1.009 0.000 2.342 30 D HA 0.139 4.776 4.640 -0.004 0.000 0.260 30 D C 0.369 176.147 176.300 -0.871 0.000 1.278 30 D CA 0.537 54.108 54.000 -0.716 0.000 0.910 30 D CB 0.293 40.773 40.800 -0.532 0.000 1.079 30 D HN 0.406 nan 8.370 nan 0.000 0.496 31 F N 0.542 120.370 119.950 -0.204 0.000 2.754 31 F HA -0.073 4.451 4.527 -0.004 0.000 0.297 31 F C 2.472 178.246 175.800 -0.044 0.000 1.122 31 F CA -0.048 57.938 58.000 -0.024 0.000 1.400 31 F CB -0.128 38.925 39.000 0.088 0.000 1.117 31 F HN 0.236 nan 8.300 nan 0.000 0.587 32 S N -0.046 115.695 115.700 0.068 0.000 2.434 32 S HA -0.268 4.200 4.470 -0.004 0.000 0.243 32 S C 2.290 176.894 174.600 0.008 0.000 1.045 32 S CA 1.399 59.615 58.200 0.026 0.000 1.019 32 S CB -1.410 61.788 63.200 -0.004 0.000 0.811 32 S HN 0.430 nan 8.310 nan 0.000 0.485 33 G N 0.658 109.441 108.800 -0.027 0.000 2.650 33 G HA2 0.496 4.453 3.960 -0.004 0.000 0.214 33 G HA3 0.496 4.453 3.960 -0.004 0.000 0.214 33 G C 0.220 175.138 174.900 0.031 0.000 1.136 33 G CA 0.409 45.497 45.100 -0.019 0.000 0.789 33 G HN 0.993 nan 8.290 nan 0.000 0.536 34 A N -0.834 122.031 122.820 0.074 0.000 2.594 34 A HA 0.772 5.089 4.320 -0.004 0.000 0.291 34 A C -0.628 177.008 177.584 0.087 0.000 1.105 34 A CA -0.821 51.265 52.037 0.083 0.000 0.694 34 A CB 1.189 20.252 19.000 0.106 0.000 1.291 34 A HN 0.118 nan 8.150 nan 0.000 0.410 35 R N 0.383 120.919 120.500 0.060 0.000 2.308 35 R HA 0.555 4.892 4.340 -0.004 0.000 0.305 35 R C -1.470 174.856 176.300 0.043 0.000 1.053 35 R CA -0.133 55.990 56.100 0.038 0.000 0.957 35 R CB 0.847 31.159 30.300 0.019 0.000 1.022 35 R HN 0.452 nan 8.270 nan 0.000 0.461 36 V N 5.345 125.274 119.914 0.024 0.000 2.349 36 V HA 0.091 4.209 4.120 -0.004 0.000 0.284 36 V C 0.122 176.208 176.094 -0.012 0.000 1.014 36 V CA -0.547 61.758 62.300 0.008 0.000 0.826 36 V CB 1.431 33.248 31.823 -0.010 0.000 1.009 36 V HN 0.867 nan 8.190 nan 0.000 0.431 37 D N 2.413 122.807 120.400 -0.010 0.000 2.123 37 D HA -0.062 4.575 4.640 -0.004 0.000 0.200 37 D C 1.178 177.464 176.300 -0.023 0.000 0.976 37 D CA 0.730 54.720 54.000 -0.016 0.000 0.831 37 D CB 0.318 41.112 40.800 -0.010 0.000 0.974 37 D HN 0.496 nan 8.370 nan 0.000 0.469 38 K N 1.934 122.318 120.400 -0.026 0.000 2.591 38 K HA -0.126 4.192 4.320 -0.004 0.000 0.280 38 K C 0.217 176.795 176.600 -0.037 0.000 0.964 38 K CA 0.132 56.398 56.287 -0.034 0.000 1.014 38 K CB 0.472 32.945 32.500 -0.046 0.000 0.877 38 K HN -0.116 nan 8.250 nan 0.000 0.502 39 E N 2.563 122.747 120.200 -0.027 0.000 2.452 39 E HA -0.048 4.300 4.350 -0.004 0.000 0.261 39 E C -0.846 175.742 176.600 -0.019 0.000 0.987 39 E CA 0.217 56.613 56.400 -0.006 0.000 0.926 39 E CB 0.428 30.145 29.700 0.029 0.000 0.934 39 E HN 0.558 nan 8.360 nan 0.000 0.452 40 K N 3.443 123.852 120.400 0.014 0.000 2.532 40 K HA 0.496 4.814 4.320 -0.004 0.000 0.265 40 K C -1.134 175.507 176.600 0.068 0.000 0.948 40 K CA -0.838 55.439 56.287 -0.018 0.000 0.842 40 K CB 1.203 33.666 32.500 -0.062 0.000 1.392 40 K HN 0.355 nan 8.250 nan 0.000 0.436 41 I N 2.471 123.047 120.570 0.009 0.000 2.436 41 I HA 0.299 4.467 4.170 -0.004 0.000 0.289 41 I C -0.721 175.399 176.117 0.006 0.000 1.010 41 I CA -1.080 60.258 61.300 0.063 0.000 1.098 41 I CB 2.000 39.996 38.000 -0.006 0.000 1.266 41 I HN 0.479 nan 8.210 nan 0.000 0.434 42 L N 6.393 127.630 121.223 0.024 0.000 2.257 42 L HA 0.517 4.854 4.340 -0.004 0.000 0.290 42 L C -0.747 176.102 176.870 -0.035 0.000 1.044 42 L CA 0.187 55.020 54.840 -0.011 0.000 0.810 42 L CB 0.882 42.938 42.059 -0.004 0.000 1.193 42 L HN 0.639 nan 8.230 nan 0.000 0.425 43 T N 3.010 117.554 114.554 -0.016 0.000 2.876 43 T HA 0.263 4.610 4.350 -0.004 0.000 0.289 43 T C -1.124 173.566 174.700 -0.017 0.000 1.014 43 T CA -0.408 61.682 62.100 -0.017 0.000 0.986 43 T CB 1.591 70.477 68.868 0.029 0.000 1.021 43 T HN 0.630 nan 8.240 nan 0.000 0.458 44 C N 4.011 123.275 119.300 -0.061 0.000 2.653 44 C HA 0.603 5.060 4.460 -0.004 0.000 0.291 44 C C -0.070 174.878 174.990 -0.070 0.000 1.064 44 C CA -0.825 58.147 59.018 -0.078 0.000 1.469 44 C CB -0.998 26.621 27.740 -0.201 0.000 1.861 44 C HN 0.869 nan 8.230 nan 0.000 0.434 45 R N 3.612 124.108 120.500 -0.006 0.000 2.316 45 R HA 0.340 4.677 4.340 -0.004 0.000 0.314 45 R C 0.449 176.772 176.300 0.038 0.000 1.069 45 R CA 0.330 56.418 56.100 -0.020 0.000 0.959 45 R CB 0.140 30.416 30.300 -0.041 0.000 0.987 45 R HN 0.724 nan 8.270 nan 0.000 0.446 46 R N 2.667 123.186 120.500 0.032 0.000 2.679 46 R HA -0.045 4.293 4.340 -0.004 0.000 0.268 46 R C 1.303 177.609 176.300 0.011 0.000 1.044 46 R CA 0.027 56.184 56.100 0.094 0.000 1.105 46 R CB 0.549 30.893 30.300 0.073 0.000 0.989 46 R HN 0.533 nan 8.270 nan 0.000 0.447 47 V N 2.389 122.312 119.914 0.016 0.000 2.313 47 V HA -0.312 3.805 4.120 -0.004 0.000 0.253 47 V C 2.024 178.051 176.094 -0.112 0.000 1.070 47 V CA 2.740 65.004 62.300 -0.060 0.000 1.057 47 V CB -0.379 31.410 31.823 -0.056 0.000 0.653 47 V HN 1.021 nan 8.190 nan 0.000 0.450 48 S N -1.171 114.489 115.700 -0.067 0.000 2.547 48 S HA -0.078 4.389 4.470 -0.004 0.000 0.235 48 S C 1.035 175.581 174.600 -0.089 0.000 0.980 48 S CA 1.124 59.282 58.200 -0.070 0.000 0.941 48 S CB -0.305 62.887 63.200 -0.013 0.000 0.763 48 S HN 0.764 nan 8.310 nan 0.000 0.532 49 D N 0.796 121.124 120.400 -0.120 0.000 2.670 49 D HA 0.336 4.974 4.640 -0.004 0.000 0.255 49 D C 1.124 177.257 176.300 -0.279 0.000 1.286 49 D CA 0.357 54.293 54.000 -0.106 0.000 0.830 49 D CB 0.258 40.931 40.800 -0.212 0.000 1.065 49 D HN 0.508 nan 8.370 nan 0.000 0.486 50 G N 0.541 109.015 108.800 -0.543 0.000 2.159 50 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.256 50 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.256 50 G C 0.764 175.519 174.900 -0.241 0.000 0.977 50 G CA 0.025 44.744 45.100 -0.634 0.000 0.652 50 G HN 0.579 nan 8.290 nan 0.000 0.531 51 G N -1.041 107.667 108.800 -0.153 0.000 2.531 51 G HA2 0.596 4.553 3.960 -0.004 0.000 0.281 51 G HA3 0.596 4.553 3.960 -0.004 0.000 0.281 51 G C 0.683 175.566 174.900 -0.027 0.000 1.382 51 G CA 0.156 45.225 45.100 -0.051 0.000 1.045 51 G HN 0.268 nan 8.290 nan 0.000 0.533 52 K N -1.081 119.339 120.400 0.033 0.000 2.402 52 K HA 0.143 4.460 4.320 -0.004 0.000 0.204 52 K C -0.265 176.363 176.600 0.046 0.000 1.056 52 K CA -0.380 55.922 56.287 0.025 0.000 1.069 52 K CB 0.644 33.162 32.500 0.030 0.000 0.888 52 K HN 0.301 nan 8.250 nan 0.000 0.546 53 F N 3.035 122.969 119.950 -0.026 0.000 2.502 53 F HA 0.027 4.553 4.527 -0.002 0.000 0.371 53 F C 0.079 175.863 175.800 -0.026 0.000 1.083 53 F CA 0.022 58.010 58.000 -0.020 0.000 1.174 53 F CB 0.480 39.472 39.000 -0.013 0.000 1.096 53 F HN -0.096 nan 8.300 nan 0.000 0.545 54 E N 4.622 124.480 120.200 -0.571 0.000 2.331 54 E HA 0.614 4.961 4.350 -0.004 0.000 0.243 54 E C -0.526 175.739 176.600 -0.558 0.000 0.925 54 E CA -0.391 55.787 56.400 -0.370 0.000 0.760 54 E CB 0.767 30.328 29.700 -0.231 0.000 1.254 54 E HN 0.844 nan 8.360 nan 0.000 0.419 55 G N 2.932 111.503 108.800 -0.381 0.000 2.368 55 G HA2 0.280 4.237 3.960 -0.004 0.000 0.293 55 G HA3 0.280 4.237 3.960 -0.004 0.000 0.293 55 G C -1.280 173.691 174.900 0.117 0.000 1.467 55 G CA -0.581 44.399 45.100 -0.201 0.000 0.804 55 G HN 0.491 nan 8.290 nan 0.000 0.535 56 D N -0.662 119.812 120.400 0.122 0.000 2.384 56 D HA 0.299 4.937 4.640 -0.004 0.000 0.244 56 D C 1.135 177.541 176.300 0.177 0.000 1.251 56 D CA -0.278 53.800 54.000 0.130 0.000 0.961 56 D CB 0.751 41.594 40.800 0.071 0.000 1.116 56 D HN 0.449 nan 8.370 nan 0.000 0.484 57 E N -0.790 119.474 120.200 0.106 0.000 2.160 57 E HA -0.203 4.145 4.350 -0.004 0.000 0.195 57 E C 1.948 178.579 176.600 0.053 0.000 0.991 57 E CA 1.073 57.515 56.400 0.070 0.000 0.810 57 E CB -0.140 29.586 29.700 0.044 0.000 0.742 57 E HN 0.418 nan 8.360 nan 0.000 0.466 58 R N 1.145 121.682 120.500 0.060 0.000 2.082 58 R HA -0.193 4.144 4.340 -0.004 0.000 0.234 58 R C 2.269 178.605 176.300 0.060 0.000 1.136 58 R CA 1.959 58.087 56.100 0.046 0.000 0.935 58 R CB -0.201 30.124 30.300 0.042 0.000 0.842 58 R HN 0.373 nan 8.270 nan 0.000 0.430 59 E N 0.084 120.354 120.200 0.117 0.000 2.153 59 E HA -0.260 4.087 4.350 -0.004 0.000 0.194 59 E C 2.081 178.765 176.600 0.140 0.000 0.988 59 E CA 0.984 57.487 56.400 0.171 0.000 0.811 59 E CB -0.373 29.468 29.700 0.235 0.000 0.746 59 E HN 0.325 nan 8.360 nan 0.000 0.466 60 R N 0.447 120.959 120.500 0.021 0.000 2.066 60 R HA -0.070 4.268 4.340 -0.004 0.000 0.232 60 R C 2.352 178.498 176.300 -0.256 0.000 1.131 60 R CA 1.168 56.968 56.100 -0.501 0.000 0.955 60 R CB 0.017 29.973 30.300 -0.574 0.000 0.851 60 R HN 0.147 nan 8.270 nan 0.000 0.432 61 I N 1.184 121.699 120.570 -0.092 0.000 2.353 61 I HA -0.166 4.001 4.170 -0.004 0.000 0.248 61 I C 1.898 178.022 176.117 0.012 0.000 1.119 61 I CA 1.351 62.644 61.300 -0.011 0.000 1.417 61 I CB -1.080 36.917 38.000 -0.005 0.000 1.078 61 I HN 0.272 nan 8.210 nan 0.000 0.421 62 E N 0.944 121.144 120.200 0.000 0.000 2.051 62 E HA -0.270 4.078 4.350 -0.004 0.000 0.192 62 E C 2.186 178.803 176.600 0.029 0.000 0.991 62 E CA 1.421 57.831 56.400 0.016 0.000 0.799 62 E CB -0.115 29.599 29.700 0.024 0.000 0.748 62 E HN 0.399 nan 8.360 nan 0.000 0.449 63 K N 0.796 121.201 120.400 0.007 0.000 2.057 63 K HA -0.164 4.154 4.320 -0.004 0.000 0.207 63 K C 2.102 178.708 176.600 0.011 0.000 1.049 63 K CA 1.468 57.758 56.287 0.004 0.000 0.931 63 K CB -0.040 32.445 32.500 -0.025 0.000 0.714 63 K HN 0.066 nan 8.250 nan 0.000 0.440 64 M N 0.524 120.120 119.600 -0.006 0.000 2.213 64 M HA -0.130 4.347 4.480 -0.004 0.000 0.263 64 M C 2.030 178.469 176.300 0.233 0.000 1.062 64 M CA 1.539 56.875 55.300 0.060 0.000 1.105 64 M CB -0.059 32.549 32.600 0.013 0.000 1.385 64 M HN 0.099 nan 8.290 nan 0.000 0.417 65 K N -0.030 120.508 120.400 0.230 0.000 2.062 65 K HA -0.046 4.271 4.320 -0.004 0.000 0.205 65 K C 2.070 178.808 176.600 0.229 0.000 1.051 65 K CA 0.964 57.402 56.287 0.251 0.000 0.941 65 K CB -0.057 32.475 32.500 0.053 0.000 0.719 65 K HN 0.310 nan 8.250 nan 0.000 0.440 66 R N 0.425 121.009 120.500 0.139 0.000 2.096 66 R HA -0.080 4.258 4.340 -0.004 0.000 0.235 66 R C 2.277 178.644 176.300 0.112 0.000 1.127 66 R CA 1.247 57.412 56.100 0.108 0.000 0.968 66 R CB -0.230 30.108 30.300 0.063 0.000 0.861 66 R HN 0.161 nan 8.270 nan 0.000 0.440 67 A N 0.422 123.315 122.820 0.120 0.000 1.929 67 A HA -0.142 4.175 4.320 -0.004 0.000 0.216 67 A C 1.899 179.560 177.584 0.127 0.000 1.176 67 A CA 0.714 52.811 52.037 0.099 0.000 0.628 67 A CB -0.519 18.529 19.000 0.080 0.000 0.816 67 A HN 0.361 nan 8.150 nan 0.000 0.444 68 F N 1.313 121.303 119.950 0.066 0.000 2.126 68 F HA -0.209 4.316 4.527 -0.005 0.000 0.299 68 F C 1.701 177.545 175.800 0.074 0.000 1.096 68 F CA 2.100 60.153 58.000 0.087 0.000 1.255 68 F CB -0.069 39.060 39.000 0.215 0.000 0.997 68 F HN 0.226 nan 8.300 nan 0.000 0.479 69 D N -0.359 120.157 120.400 0.195 0.000 2.117 69 D HA -0.163 4.475 4.640 -0.004 0.000 0.197 69 D C 2.500 178.772 176.300 -0.046 0.000 0.987 69 D CA 1.826 55.871 54.000 0.076 0.000 0.829 69 D CB -0.514 40.361 40.800 0.125 0.000 0.961 69 D HN 0.416 nan 8.370 nan 0.000 0.460 70 S N -0.951 114.738 115.700 -0.019 0.000 2.501 70 S HA 0.098 4.566 4.470 -0.004 0.000 0.220 70 S C 1.878 176.447 174.600 -0.051 0.000 0.997 70 S CA 0.042 58.225 58.200 -0.027 0.000 0.919 70 S CB 0.006 63.207 63.200 0.002 0.000 0.778 70 S HN 0.162 nan 8.310 nan 0.000 0.523 71 L N 0.674 121.846 121.223 -0.086 0.000 2.425 71 L HA 0.320 4.657 4.340 -0.004 0.000 0.215 71 L C 0.099 176.863 176.870 -0.176 0.000 1.065 71 L CA -0.016 54.771 54.840 -0.088 0.000 0.842 71 L CB -0.462 41.571 42.059 -0.044 0.000 1.033 71 L HN 0.250 nan 8.230 nan 0.000 0.474 72 N N 0.484 118.976 118.700 -0.347 0.000 2.708 72 N HA -0.104 4.633 4.740 -0.004 0.000 0.255 72 N C -2.364 172.971 175.510 -0.293 0.000 1.046 72 N CA 0.107 52.906 53.050 -0.419 0.000 0.715 72 N CB -1.276 37.062 38.487 -0.247 0.000 0.895 72 N HN 0.281 nan 8.380 nan 0.000 0.545 73 P HA 0.176 nan 4.420 nan 0.000 0.276 73 P C 0.093 177.350 177.300 -0.072 0.000 1.244 73 P CA -0.025 63.011 63.100 -0.108 0.000 0.801 73 P CB 0.703 32.389 31.700 -0.023 0.000 1.006 74 D N -0.392 119.971 120.400 -0.062 0.000 2.162 74 D HA -0.041 4.596 4.640 -0.004 0.000 0.203 74 D C -0.094 176.001 176.300 -0.340 0.000 0.967 74 D CA 1.679 55.559 54.000 -0.200 0.000 0.840 74 D CB -0.272 40.401 40.800 -0.211 0.000 0.972 74 D HN 0.443 nan 8.370 nan 0.000 0.482 75 Y N -0.711 119.625 120.300 0.061 0.000 2.512 75 Y HA 0.528 5.075 4.550 -0.005 0.000 0.348 75 Y C -0.507 175.413 175.900 0.034 0.000 0.990 75 Y CA -1.404 56.743 58.100 0.079 0.000 1.033 75 Y CB 1.782 40.303 38.460 0.103 0.000 1.259 75 Y HN -0.387 nan 8.280 nan 0.000 0.461 76 V N 1.873 121.883 119.914 0.160 0.000 2.459 76 V HA 0.211 4.328 4.120 -0.004 0.000 0.295 76 V C -0.609 175.480 176.094 -0.008 0.000 1.029 76 V CA -0.911 61.355 62.300 -0.055 0.000 0.874 76 V CB 1.704 33.251 31.823 -0.461 0.000 0.985 76 V HN 0.739 nan 8.190 nan 0.000 0.438 77 D N 4.937 125.321 120.400 -0.027 0.000 2.339 77 D HA 0.406 5.043 4.640 -0.004 0.000 0.241 77 D C -0.837 175.417 176.300 -0.078 0.000 1.183 77 D CA 0.054 54.059 54.000 0.009 0.000 0.859 77 D CB 0.885 41.719 40.800 0.057 0.000 1.067 77 D HN 0.372 nan 8.370 nan 0.000 0.484 78 L N 2.808 123.987 121.223 -0.074 0.000 2.354 78 L HA 0.368 4.705 4.340 -0.004 0.000 0.269 78 L C 0.122 176.992 176.870 -0.000 0.000 1.005 78 L CA -1.035 53.701 54.840 -0.174 0.000 0.819 78 L CB 2.078 43.804 42.059 -0.553 0.000 1.311 78 L HN 0.258 nan 8.230 nan 0.000 0.423 79 E N -0.344 119.871 120.200 0.024 0.000 2.283 79 E HA 0.146 4.493 4.350 -0.004 0.000 0.271 79 E C 0.642 177.394 176.600 0.253 0.000 1.031 79 E CA -0.206 56.283 56.400 0.149 0.000 0.868 79 E CB 1.427 31.200 29.700 0.121 0.000 1.094 79 E HN 0.565 nan 8.360 nan 0.000 0.401 80 S N 1.051 116.900 115.700 0.248 0.000 2.474 80 S HA -0.154 4.313 4.470 -0.004 0.000 0.235 80 S C 0.963 175.673 174.600 0.184 0.000 0.997 80 S CA 1.031 59.365 58.200 0.222 0.000 0.949 80 S CB -0.161 63.133 63.200 0.155 0.000 0.766 80 S HN 0.664 nan 8.310 nan 0.000 0.517 81 D N 0.900 121.411 120.400 0.185 0.000 2.340 81 D HA 0.086 4.723 4.640 -0.004 0.000 0.220 81 D C 0.527 176.911 176.300 0.141 0.000 1.039 81 D CA -0.129 53.955 54.000 0.140 0.000 0.866 81 D CB -0.105 40.774 40.800 0.132 0.000 0.913 81 D HN 0.400 nan 8.370 nan 0.000 0.523 82 L N 1.693 123.036 121.223 0.200 0.000 2.399 82 L HA 0.334 4.671 4.340 -0.004 0.000 0.266 82 L C -1.861 175.174 176.870 0.275 0.000 1.114 82 L CA -1.823 53.144 54.840 0.212 0.000 0.804 82 L CB 0.711 42.877 42.059 0.180 0.000 1.146 82 L HN -0.172 nan 8.230 nan 0.000 0.451 83 P HA 0.081 nan 4.420 nan 0.000 0.274 83 P C -0.418 177.030 177.300 0.246 0.000 1.246 83 P CA -0.423 62.771 63.100 0.157 0.000 0.795 83 P CB 0.859 32.618 31.700 0.098 0.000 1.006 84 D N -0.118 120.350 120.400 0.113 0.000 2.265 84 D HA -0.140 4.497 4.640 -0.004 0.000 0.208 84 D C 1.851 178.273 176.300 0.204 0.000 0.977 84 D CA 1.656 55.710 54.000 0.090 0.000 0.871 84 D CB -0.525 40.260 40.800 -0.025 0.000 0.925 84 D HN 0.452 nan 8.370 nan 0.000 0.485 85 S N 0.231 116.018 115.700 0.146 0.000 2.453 85 S HA 0.022 4.489 4.470 -0.004 0.000 0.231 85 S C 2.022 176.672 174.600 0.083 0.000 1.005 85 S CA 0.762 59.014 58.200 0.087 0.000 0.949 85 S CB -0.073 63.151 63.200 0.040 0.000 0.774 85 S HN 0.231 nan 8.310 nan 0.000 0.510 86 A N 0.491 123.400 122.820 0.148 0.000 2.119 86 A HA 0.354 4.672 4.320 -0.004 0.000 0.216 86 A C 0.606 178.163 177.584 -0.044 0.000 1.152 86 A CA 0.120 52.170 52.037 0.022 0.000 0.708 86 A CB -0.665 18.329 19.000 -0.010 0.000 0.805 86 A HN 0.521 nan 8.150 nan 0.000 0.460 87 F N 1.565 121.538 119.950 0.039 0.000 2.669 87 F HA 0.201 4.726 4.527 -0.004 0.000 0.353 87 F C 0.419 176.230 175.800 0.018 0.000 1.192 87 F CA -0.696 57.354 58.000 0.082 0.000 1.317 87 F CB 0.243 39.281 39.000 0.064 0.000 1.652 87 F HN 0.340 nan 8.300 nan 0.000 0.608 88 D N -0.908 119.476 120.400 -0.026 0.000 2.650 88 D HA 0.081 4.718 4.640 -0.004 0.000 0.265 88 D C -0.328 175.743 176.300 -0.382 0.000 1.339 88 D CA -0.269 53.628 54.000 -0.171 0.000 0.816 88 D CB -0.754 39.916 40.800 -0.216 0.000 1.091 88 D HN 0.035 nan 8.370 nan 0.000 0.483 89 F N 0.939 120.754 119.950 -0.225 0.000 2.394 89 F HA 0.294 4.818 4.527 -0.005 0.000 0.340 89 F C 1.392 177.050 175.800 -0.238 0.000 1.105 89 F CA -0.810 56.919 58.000 -0.452 0.000 1.124 89 F CB 1.036 39.710 39.000 -0.544 0.000 1.145 89 F HN -0.128 nan 8.300 nan 0.000 0.505 90 N N 3.333 122.013 118.700 -0.033 0.000 3.245 90 N HA 0.312 5.049 4.740 -0.004 0.000 0.296 90 N C -1.205 174.500 175.510 0.324 0.000 1.254 90 N CA -0.250 52.909 53.050 0.181 0.000 1.190 90 N CB -0.066 38.535 38.487 0.190 0.000 1.460 90 N HN 0.707 nan 8.380 nan 0.000 0.538 91 C N -1.144 118.304 119.300 0.247 0.000 3.272 91 C HA 0.470 4.927 4.460 -0.004 0.000 0.363 91 C C -0.224 174.835 174.990 0.117 0.000 1.514 91 C CA -1.405 57.721 59.018 0.180 0.000 1.185 91 C CB 0.949 28.837 27.740 0.246 0.000 1.716 91 C HN 0.346 nan 8.230 nan 0.000 0.440 92 R N 0.411 120.925 120.500 0.025 0.000 2.694 92 R HA 0.604 4.941 4.340 -0.004 0.000 0.268 92 R C -0.797 175.633 176.300 0.216 0.000 1.061 92 R CA 0.195 56.341 56.100 0.077 0.000 1.133 92 R CB 0.269 30.547 30.300 -0.036 0.000 1.020 92 R HN 0.624 nan 8.270 nan 0.000 0.475 93 I N 2.804 123.539 120.570 0.276 0.000 2.465 93 I HA 0.286 4.453 4.170 -0.004 0.000 0.291 93 I C -0.238 176.060 176.117 0.301 0.000 1.014 93 I CA -0.647 60.824 61.300 0.285 0.000 1.093 93 I CB 1.894 40.067 38.000 0.288 0.000 1.267 93 I HN 0.378 nan 8.210 nan 0.000 0.431 94 I N 5.649 126.376 120.570 0.261 0.000 2.297 94 I HA 0.189 4.356 4.170 -0.004 0.000 0.291 94 I C 0.295 176.524 176.117 0.188 0.000 1.033 94 I CA -0.182 61.239 61.300 0.201 0.000 1.253 94 I CB 0.780 38.885 38.000 0.175 0.000 1.396 94 I HN 0.575 nan 8.210 nan 0.000 0.476 95 E N 6.460 126.782 120.200 0.202 0.000 2.089 95 E HA 0.290 4.637 4.350 -0.004 0.000 0.284 95 E C -0.619 176.069 176.600 0.146 0.000 1.023 95 E CA -0.423 56.121 56.400 0.240 0.000 0.819 95 E CB 0.824 30.693 29.700 0.282 0.000 1.076 95 E HN 0.674 nan 8.360 nan 0.000 0.396 96 S N 3.845 119.630 115.700 0.143 0.000 2.578 96 S HA 0.459 4.927 4.470 -0.004 0.000 0.301 96 S C -0.975 173.693 174.600 0.114 0.000 1.091 96 S CA -0.834 57.408 58.200 0.070 0.000 1.032 96 S CB 1.224 64.472 63.200 0.079 0.000 1.064 96 S HN 0.552 nan 8.310 nan 0.000 0.508 97 Y N 0.980 121.169 120.300 -0.185 0.000 2.421 97 Y HA 0.589 5.136 4.550 -0.004 0.000 0.339 97 Y C -1.443 174.242 175.900 -0.358 0.000 0.996 97 Y CA -0.646 57.368 58.100 -0.143 0.000 1.046 97 Y CB 1.414 39.793 38.460 -0.134 0.000 1.226 97 Y HN 0.954 nan 8.280 nan 0.000 0.445 98 H N 3.794 122.390 119.070 -0.790 0.000 2.572 98 H HA 0.496 5.049 4.556 -0.004 0.000 0.359 98 H C -1.083 173.743 175.328 -0.837 0.000 1.134 98 H CA -0.923 54.730 56.048 -0.658 0.000 1.187 98 H CB 1.611 31.255 29.762 -0.195 0.000 1.597 98 H HN 0.539 nan 8.280 nan 0.000 0.524 99 N N 2.788 121.139 118.700 -0.582 0.000 2.549 99 N HA 0.086 4.824 4.740 -0.004 0.000 0.290 99 N C -1.019 174.321 175.510 -0.283 0.000 1.122 99 N CA -0.338 52.519 53.050 -0.322 0.000 0.885 99 N CB 0.513 38.843 38.487 -0.262 0.000 1.455 99 N HN 0.425 nan 8.380 nan 0.000 0.521 100 F N 2.022 121.929 119.950 -0.072 0.000 2.776 100 F HA 0.261 4.786 4.527 -0.003 0.000 0.300 100 F C 1.578 177.369 175.800 -0.014 0.000 1.116 100 F CA -0.058 57.924 58.000 -0.031 0.000 1.375 100 F CB 0.342 39.331 39.000 -0.020 0.000 1.109 100 F HN 0.428 nan 8.300 nan 0.000 0.585 101 I N -0.341 120.302 120.570 0.122 0.000 2.556 101 I HA 0.072 4.239 4.170 -0.004 0.000 0.251 101 I C 0.889 177.028 176.117 0.038 0.000 1.105 101 I CA 0.763 62.111 61.300 0.080 0.000 1.436 101 I CB -0.180 37.862 38.000 0.070 0.000 1.139 101 I HN -0.035 nan 8.210 nan 0.000 0.438 102 R N -1.553 118.952 120.500 0.009 0.000 2.716 102 R HA 0.421 4.759 4.340 -0.004 0.000 0.271 102 R C -1.310 174.968 176.300 -0.036 0.000 1.028 102 R CA -0.647 55.448 56.100 -0.009 0.000 0.883 102 R CB 0.587 30.894 30.300 0.012 0.000 1.250 102 R HN -0.152 nan 8.270 nan 0.000 0.465 103 T N 3.641 118.160 114.554 -0.059 0.000 2.737 103 T HA 0.274 4.621 4.350 -0.004 0.000 0.296 103 T C -2.248 172.441 174.700 -0.017 0.000 0.922 103 T CA -0.989 61.075 62.100 -0.060 0.000 1.079 103 T CB 0.881 69.677 68.868 -0.120 0.000 0.892 103 T HN 0.378 nan 8.240 nan 0.000 0.514 104 P HA 0.128 nan 4.420 nan 0.000 0.271 104 P C -0.055 177.235 177.300 -0.016 0.000 1.244 104 P CA -0.575 62.525 63.100 -0.000 0.000 0.793 104 P CB 0.395 32.085 31.700 -0.017 0.000 0.984 105 D N -0.534 119.860 120.400 -0.011 0.000 2.369 105 D HA -0.102 4.536 4.640 -0.004 0.000 0.241 105 D C 1.039 177.352 176.300 0.022 0.000 1.271 105 D CA -0.096 53.916 54.000 0.020 0.000 0.942 105 D CB -0.282 40.539 40.800 0.034 0.000 1.129 105 D HN 0.388 nan 8.370 nan 0.000 0.476 106 Y N 0.139 120.420 120.300 -0.033 0.000 2.145 106 Y HA -0.233 4.314 4.550 -0.004 0.000 0.286 106 Y C 2.658 178.540 175.900 -0.030 0.000 1.145 106 Y CA 2.392 60.477 58.100 -0.025 0.000 1.148 106 Y CB -0.705 37.753 38.460 -0.004 0.000 0.981 106 Y HN 0.413 nan 8.280 nan 0.000 0.507 107 S N -0.301 115.357 115.700 -0.069 0.000 2.374 107 S HA -0.298 4.169 4.470 -0.004 0.000 0.227 107 S C 2.102 176.574 174.600 -0.212 0.000 1.037 107 S CA 1.925 60.042 58.200 -0.138 0.000 1.024 107 S CB -0.514 62.681 63.200 -0.009 0.000 0.861 107 S HN 0.731 nan 8.310 nan 0.000 0.456 108 E N -0.216 119.878 120.200 -0.177 0.000 2.112 108 E HA 0.010 4.358 4.350 -0.004 0.000 0.190 108 E C 2.033 178.457 176.600 -0.293 0.000 0.979 108 E CA 0.766 57.049 56.400 -0.195 0.000 0.814 108 E CB -0.057 29.558 29.700 -0.141 0.000 0.762 108 E HN 0.518 nan 8.360 nan 0.000 0.460 109 L N 0.917 121.949 121.223 -0.318 0.000 2.240 109 L HA -0.089 4.248 4.340 -0.004 0.000 0.211 109 L C 2.651 179.264 176.870 -0.429 0.000 1.106 109 L CA 0.813 55.432 54.840 -0.368 0.000 0.793 109 L CB -0.359 41.537 42.059 -0.271 0.000 0.927 109 L HN 0.081 nan 8.230 nan 0.000 0.446 110 K N 0.989 121.068 120.400 -0.535 0.000 2.063 110 K HA -0.167 4.150 4.320 -0.004 0.000 0.208 110 K C 2.047 178.416 176.600 -0.385 0.000 1.048 110 K CA 1.613 57.578 56.287 -0.537 0.000 0.928 110 K CB -0.419 31.703 32.500 -0.629 0.000 0.713 110 K HN 0.266 nan 8.250 nan 0.000 0.442 111 G N 1.620 110.240 108.800 -0.301 0.000 2.469 111 G HA2 -0.247 3.710 3.960 -0.004 0.000 0.220 111 G HA3 -0.247 3.710 3.960 -0.004 0.000 0.220 111 G C 1.507 176.256 174.900 -0.250 0.000 1.136 111 G CA 1.222 46.182 45.100 -0.232 0.000 0.759 111 G HN 0.338 nan 8.290 nan 0.000 0.562 112 I N 0.059 120.445 120.570 -0.307 0.000 2.233 112 I HA -0.110 4.058 4.170 -0.004 0.000 0.243 112 I C 2.748 178.701 176.117 -0.274 0.000 1.093 112 I CA 0.382 61.509 61.300 -0.289 0.000 1.380 112 I CB -0.264 37.518 38.000 -0.363 0.000 1.067 112 I HN 0.025 nan 8.210 nan 0.000 0.413 113 V N 0.648 120.342 119.914 -0.367 0.000 2.295 113 V HA -0.266 3.851 4.120 -0.004 0.000 0.246 113 V C 2.309 178.180 176.094 -0.372 0.000 1.049 113 V CA 1.897 63.938 62.300 -0.431 0.000 1.024 113 V CB -0.633 30.726 31.823 -0.773 0.000 0.648 113 V HN 0.417 nan 8.190 nan 0.000 0.447 114 E N 0.126 120.110 120.200 -0.361 0.000 2.208 114 E HA -0.072 4.276 4.350 -0.004 0.000 0.193 114 E C 2.025 178.539 176.600 -0.144 0.000 0.988 114 E CA 0.901 57.181 56.400 -0.202 0.000 0.828 114 E CB -0.230 29.392 29.700 -0.130 0.000 0.763 114 E HN 0.626 nan 8.360 nan 0.000 0.478 115 G N 2.003 110.705 108.800 -0.163 0.000 3.314 115 G HA2 -0.080 3.877 3.960 -0.004 0.000 0.238 115 G HA3 -0.080 3.877 3.960 -0.004 0.000 0.238 115 G C 0.392 175.197 174.900 -0.158 0.000 1.184 115 G CA -0.506 44.510 45.100 -0.141 0.000 0.806 115 G HN 0.072 nan 8.290 nan 0.000 0.536 116 R N -0.449 119.957 120.500 -0.156 0.000 2.538 116 R HA 0.222 4.559 4.340 -0.004 0.000 0.282 116 R C 0.474 176.661 176.300 -0.189 0.000 1.009 116 R CA 0.034 56.042 56.100 -0.153 0.000 1.063 116 R CB 0.641 30.873 30.300 -0.114 0.000 0.945 116 R HN 0.002 nan 8.270 nan 0.000 0.414 117 R N 2.607 122.931 120.500 -0.294 0.000 2.221 117 R HA 0.183 4.520 4.340 -0.004 0.000 0.195 117 R C 0.793 176.990 176.300 -0.172 0.000 0.956 117 R CA 0.944 56.794 56.100 -0.416 0.000 1.064 117 R CB 0.170 29.784 30.300 -1.143 0.000 1.049 117 R HN 0.880 nan 8.270 nan 0.000 0.534 118 G N 0.033 108.819 108.800 -0.023 0.000 2.606 118 G HA2 -0.007 3.950 3.960 -0.004 0.000 0.252 118 G HA3 -0.007 3.950 3.960 -0.004 0.000 0.252 118 G C -0.103 174.859 174.900 0.104 0.000 1.206 118 G CA -0.376 44.825 45.100 0.167 0.000 0.861 118 G HN 0.095 nan 8.290 nan 0.000 0.561 119 D N -0.351 120.138 120.400 0.148 0.000 2.149 119 D HA -0.042 4.596 4.640 -0.004 0.000 0.201 119 D C 0.827 177.185 176.300 0.096 0.000 0.972 119 D CA 1.049 55.122 54.000 0.122 0.000 0.835 119 D CB 0.270 41.169 40.800 0.164 0.000 0.966 119 D HN 0.092 nan 8.370 nan 0.000 0.476 120 L N 0.892 122.184 121.223 0.115 0.000 2.362 120 L HA 0.353 4.690 4.340 -0.004 0.000 0.271 120 L C -0.461 176.446 176.870 0.061 0.000 1.002 120 L CA -0.814 54.060 54.840 0.057 0.000 0.818 120 L CB 3.009 45.079 42.059 0.018 0.000 1.298 120 L HN -0.332 nan 8.230 nan 0.000 0.420 121 V N 2.584 122.509 119.914 0.018 0.000 2.407 121 V HA 0.301 4.418 4.120 -0.004 0.000 0.278 121 V C 0.024 176.123 176.094 0.008 0.000 1.037 121 V CA -0.562 61.742 62.300 0.006 0.000 0.900 121 V CB 1.506 33.296 31.823 -0.055 0.000 0.983 121 V HN 0.611 nan 8.190 nan 0.000 0.459 122 K N 5.725 126.133 120.400 0.013 0.000 2.274 122 K HA 0.650 4.967 4.320 -0.004 0.000 0.262 122 K C -1.336 175.176 176.600 -0.148 0.000 0.961 122 K CA -0.555 55.714 56.287 -0.029 0.000 0.833 122 K CB 1.160 33.666 32.500 0.010 0.000 1.102 122 K HN 0.615 nan 8.250 nan 0.000 0.436 123 I N 3.151 123.589 120.570 -0.221 0.000 2.406 123 I HA 0.399 4.567 4.170 -0.004 0.000 0.290 123 I C -0.772 174.959 176.117 -0.645 0.000 0.999 123 I CA -0.698 60.425 61.300 -0.295 0.000 1.124 123 I CB 2.056 39.962 38.000 -0.156 0.000 1.289 123 I HN 0.684 nan 8.210 nan 0.000 0.441 124 A N 4.390 126.755 122.820 -0.757 0.000 2.457 124 A HA 0.768 5.085 4.320 -0.004 0.000 0.283 124 A C -0.370 176.800 177.584 -0.691 0.000 1.166 124 A CA -0.474 50.956 52.037 -1.013 0.000 0.740 124 A CB 1.036 19.426 19.000 -1.017 0.000 1.181 124 A HN 0.667 nan 8.150 nan 0.000 0.446 125 T N -0.491 113.744 114.554 -0.532 0.000 2.906 125 T HA 0.617 4.964 4.350 -0.004 0.000 0.295 125 T C -0.156 174.364 174.700 -0.299 0.000 1.061 125 T CA -0.741 61.133 62.100 -0.378 0.000 1.000 125 T CB 1.213 69.952 68.868 -0.216 0.000 1.103 125 T HN 0.571 nan 8.240 nan 0.000 0.486 126 M N 2.930 122.390 119.600 -0.235 0.000 2.303 126 M HA 0.432 4.909 4.480 -0.004 0.000 0.350 126 M C 0.659 176.882 176.300 -0.129 0.000 1.518 126 M CA -0.395 54.831 55.300 -0.124 0.000 1.070 126 M CB -0.365 32.209 32.600 -0.043 0.000 1.910 126 M HN 0.926 nan 8.290 nan 0.000 0.458 127 G N 4.965 113.686 108.800 -0.132 0.000 2.349 127 G HA2 0.317 4.274 3.960 -0.004 0.000 0.281 127 G HA3 0.317 4.274 3.960 -0.004 0.000 0.281 127 G C 0.154 175.032 174.900 -0.037 0.000 1.182 127 G CA -0.504 44.321 45.100 -0.458 0.000 0.899 127 G HN 0.908 nan 8.290 nan 0.000 0.455 128 K N 0.337 120.697 120.400 -0.067 0.000 2.440 128 K HA 0.200 4.517 4.320 -0.004 0.000 0.207 128 K C 0.562 177.273 176.600 0.185 0.000 1.112 128 K CA 0.177 56.543 56.287 0.132 0.000 1.036 128 K CB 0.791 33.328 32.500 0.061 0.000 0.935 128 K HN 0.627 nan 8.250 nan 0.000 0.564 129 S N -0.852 114.921 115.700 0.121 0.000 2.615 129 S HA 0.195 4.662 4.470 -0.004 0.000 0.268 129 S C 0.029 174.731 174.600 0.170 0.000 1.146 129 S CA -0.935 57.383 58.200 0.198 0.000 0.818 129 S CB 1.792 65.047 63.200 0.092 0.000 1.111 129 S HN 0.058 nan 8.310 nan 0.000 0.465 130 K N 0.470 121.010 120.400 0.235 0.000 2.296 130 K HA 0.127 4.444 4.320 -0.004 0.000 0.200 130 K C 1.835 178.497 176.600 0.102 0.000 1.048 130 K CA 0.543 56.972 56.287 0.236 0.000 0.966 130 K CB -0.199 32.433 32.500 0.221 0.000 0.754 130 K HN 0.607 nan 8.250 nan 0.000 0.466 131 R N 0.695 121.228 120.500 0.056 0.000 2.159 131 R HA -0.115 4.222 4.340 -0.004 0.000 0.237 131 R C 1.346 177.636 176.300 -0.016 0.000 1.131 131 R CA 1.482 57.595 56.100 0.022 0.000 0.982 131 R CB -0.136 30.176 30.300 0.019 0.000 0.868 131 R HN 0.312 nan 8.270 nan 0.000 0.453 132 D N -0.019 120.335 120.400 -0.076 0.000 2.149 132 D HA -0.084 4.554 4.640 -0.004 0.000 0.201 132 D C 1.989 178.206 176.300 -0.139 0.000 0.972 132 D CA 0.856 54.770 54.000 -0.143 0.000 0.835 132 D CB -0.120 40.514 40.800 -0.277 0.000 0.966 132 D HN -0.010 nan 8.370 nan 0.000 0.476 133 V N 1.720 121.561 119.914 -0.121 0.000 2.282 133 V HA -0.282 3.835 4.120 -0.004 0.000 0.249 133 V C 2.520 178.625 176.094 0.018 0.000 1.057 133 V CA 2.125 64.410 62.300 -0.026 0.000 1.032 133 V CB -0.707 31.204 31.823 0.146 0.000 0.645 133 V HN 0.303 nan 8.190 nan 0.000 0.447 134 E N 0.543 120.760 120.200 0.029 0.000 2.033 134 E HA -0.307 4.040 4.350 -0.004 0.000 0.199 134 E C 2.143 178.749 176.600 0.010 0.000 1.011 134 E CA 2.480 58.892 56.400 0.020 0.000 0.815 134 E CB -0.475 29.234 29.700 0.015 0.000 0.755 134 E HN 0.609 nan 8.360 nan 0.000 0.451 135 T N 1.419 115.985 114.554 0.020 0.000 2.624 135 T HA -0.208 4.139 4.350 -0.004 0.000 0.268 135 T C 1.999 176.763 174.700 0.107 0.000 1.041 135 T CA 1.945 64.093 62.100 0.080 0.000 1.159 135 T CB -0.343 68.558 68.868 0.056 0.000 0.863 135 T HN 0.219 nan 8.240 nan 0.000 0.434 136 I N 0.421 121.013 120.570 0.035 0.000 2.202 136 I HA -0.147 4.020 4.170 -0.004 0.000 0.242 136 I C 2.505 178.661 176.117 0.064 0.000 1.091 136 I CA 0.821 62.141 61.300 0.032 0.000 1.368 136 I CB -0.324 37.657 38.000 -0.032 0.000 1.058 136 I HN 0.085 nan 8.210 nan 0.000 0.410 137 V N 1.313 121.258 119.914 0.053 0.000 2.287 137 V HA -0.315 3.802 4.120 -0.004 0.000 0.248 137 V C 2.542 178.670 176.094 0.058 0.000 1.053 137 V CA 1.986 64.322 62.300 0.060 0.000 1.027 137 V CB -0.888 30.969 31.823 0.057 0.000 0.646 137 V HN 0.415 nan 8.190 nan 0.000 0.447 138 R N -0.064 120.455 120.500 0.032 0.000 2.103 138 R HA -0.175 4.162 4.340 -0.004 0.000 0.234 138 R C 2.264 178.670 176.300 0.176 0.000 1.132 138 R CA 1.857 57.950 56.100 -0.011 0.000 0.925 138 R CB -0.841 29.285 30.300 -0.290 0.000 0.842 138 R HN 0.303 nan 8.270 nan 0.000 0.430 139 I N 1.709 122.492 120.570 0.356 0.000 2.113 139 I HA -0.314 3.854 4.170 -0.004 0.000 0.242 139 I C 2.569 178.871 176.117 0.308 0.000 1.057 139 I CA 1.760 63.312 61.300 0.420 0.000 1.314 139 I CB -1.032 37.105 38.000 0.229 0.000 1.022 139 I HN 0.216 nan 8.210 nan 0.000 0.408 140 L N -0.226 121.103 121.223 0.177 0.000 2.131 140 L HA -0.196 4.142 4.340 -0.004 0.000 0.210 140 L C 2.456 179.383 176.870 0.095 0.000 1.092 140 L CA 1.353 56.271 54.840 0.130 0.000 0.759 140 L CB -0.980 41.138 42.059 0.097 0.000 0.903 140 L HN 0.226 nan 8.230 nan 0.000 0.435 141 T N -0.510 114.088 114.554 0.073 0.000 2.881 141 T HA -0.112 4.235 4.350 -0.004 0.000 0.270 141 T C 1.573 176.259 174.700 -0.023 0.000 1.068 141 T CA 1.238 63.351 62.100 0.023 0.000 1.131 141 T CB -0.128 68.741 68.868 0.001 0.000 0.871 141 T HN 0.314 nan 8.240 nan 0.000 0.479 142 N N -0.589 118.091 118.700 -0.034 0.000 2.250 142 N HA 0.156 4.894 4.740 -0.004 0.000 0.190 142 N C -0.729 174.438 175.510 -0.573 0.000 1.116 142 N CA 0.227 53.111 53.050 -0.277 0.000 0.881 142 N CB 0.788 39.100 38.487 -0.293 0.000 1.006 142 N HN 0.384 nan 8.380 nan 0.000 0.491 143 Y N 0.081 120.404 120.300 0.037 0.000 2.581 143 Y HA 0.374 4.922 4.550 -0.004 0.000 0.345 143 Y C -0.232 175.671 175.900 0.006 0.000 1.036 143 Y CA -1.110 57.000 58.100 0.015 0.000 1.042 143 Y CB 1.547 40.010 38.460 0.005 0.000 1.289 143 Y HN -0.223 nan 8.280 nan 0.000 0.471 144 D N -0.042 120.459 120.400 0.168 0.000 2.467 144 D HA 0.220 4.857 4.640 -0.004 0.000 0.245 144 D C -0.869 175.469 176.300 0.062 0.000 1.038 144 D CA -0.311 53.737 54.000 0.079 0.000 1.038 144 D CB 1.199 42.025 40.800 0.043 0.000 1.278 144 D HN 0.613 nan 8.370 nan 0.000 0.564 145 D N -0.387 120.019 120.400 0.011 0.000 2.772 145 D HA -0.134 4.503 4.640 -0.004 0.000 0.233 145 D C -0.788 175.501 176.300 -0.019 0.000 1.143 145 D CA 0.570 54.558 54.000 -0.020 0.000 0.700 145 D CB -1.139 39.661 40.800 -0.001 0.000 1.076 145 D HN 0.017 nan 8.370 nan 0.000 0.430 146 V N 0.415 120.324 119.914 -0.007 0.000 2.531 146 V HA 0.381 4.499 4.120 -0.004 0.000 0.301 146 V C 0.430 176.536 176.094 0.019 0.000 1.034 146 V CA -0.913 61.389 62.300 0.002 0.000 0.865 146 V CB 2.532 34.366 31.823 0.019 0.000 0.995 146 V HN -0.059 nan 8.190 nan 0.000 0.424 147 V N 4.171 124.113 119.914 0.048 0.000 2.333 147 V HA 0.806 4.923 4.120 -0.004 0.000 0.274 147 V C 0.357 176.511 176.094 0.100 0.000 1.028 147 V CA -0.224 62.165 62.300 0.149 0.000 0.851 147 V CB 1.139 33.145 31.823 0.306 0.000 1.000 147 V HN 0.996 nan 8.190 nan 0.000 0.456 148 A N 6.419 129.307 122.820 0.113 0.000 2.381 148 A HA 0.993 5.310 4.320 -0.004 0.000 0.299 148 A C -0.958 176.672 177.584 0.076 0.000 1.049 148 A CA -0.470 51.547 52.037 -0.033 0.000 0.715 148 A CB 1.230 20.213 19.000 -0.029 0.000 1.222 148 A HN 0.985 nan 8.150 nan 0.000 0.428 149 F N 0.072 119.979 119.950 -0.071 0.000 2.711 149 F HA 0.798 5.323 4.527 -0.005 0.000 0.313 149 F C -1.612 174.113 175.800 -0.126 0.000 1.141 149 F CA -1.396 56.551 58.000 -0.087 0.000 0.941 149 F CB 1.117 40.086 39.000 -0.051 0.000 1.349 149 F HN 0.394 nan 8.300 nan 0.000 0.464 150 L N 2.737 123.986 121.223 0.044 0.000 2.322 150 L HA 0.573 4.911 4.340 -0.004 0.000 0.279 150 L C -0.280 176.675 176.870 0.142 0.000 1.036 150 L CA -0.841 53.958 54.840 -0.068 0.000 0.807 150 L CB 1.835 43.768 42.059 -0.210 0.000 1.226 150 L HN 0.649 nan 8.230 nan 0.000 0.433 151 M N 1.459 121.086 119.600 0.044 0.000 2.368 151 M HA 0.704 5.181 4.480 -0.004 0.000 0.311 151 M C 0.402 176.812 176.300 0.183 0.000 1.168 151 M CA -0.397 54.979 55.300 0.126 0.000 1.044 151 M CB 1.636 34.231 32.600 -0.007 0.000 1.506 151 M HN 0.738 nan 8.290 nan 0.000 0.475 152 G N 0.858 109.771 108.800 0.188 0.000 2.576 152 G HA2 -0.098 3.859 3.960 -0.004 0.000 0.686 152 G HA3 -0.098 3.859 3.960 -0.004 0.000 0.686 152 G C -0.202 174.794 174.900 0.161 0.000 1.242 152 G CA -0.338 44.881 45.100 0.198 0.000 0.819 152 G HN 0.802 nan 8.290 nan 0.000 0.655 153 E N 0.318 120.576 120.200 0.097 0.000 2.033 153 E HA -0.171 4.177 4.350 -0.004 0.000 0.199 153 E C 2.461 179.058 176.600 -0.005 0.000 1.011 153 E CA 2.250 58.679 56.400 0.048 0.000 0.815 153 E CB -0.141 29.576 29.700 0.027 0.000 0.755 153 E HN 0.574 nan 8.360 nan 0.000 0.451 154 R N -1.384 119.039 120.500 -0.127 0.000 2.200 154 R HA -0.115 4.223 4.340 -0.004 0.000 0.234 154 R C 1.047 177.048 176.300 -0.498 0.000 1.127 154 R CA 1.363 57.226 56.100 -0.395 0.000 0.989 154 R CB -0.188 29.696 30.300 -0.694 0.000 0.869 154 R HN 0.249 nan 8.270 nan 0.000 0.459 155 F N -1.211 118.832 119.950 0.155 0.000 2.639 155 F HA 0.198 4.722 4.527 -0.005 0.000 0.302 155 F C 1.957 177.735 175.800 -0.037 0.000 1.097 155 F CA -0.310 57.728 58.000 0.064 0.000 1.294 155 F CB 0.407 39.398 39.000 -0.014 0.000 1.027 155 F HN -0.061 nan 8.300 nan 0.000 0.550 156 S N 1.214 117.024 115.700 0.183 0.000 2.389 156 S HA -0.292 4.175 4.470 -0.004 0.000 0.231 156 S C 2.158 176.834 174.600 0.128 0.000 1.052 156 S CA 2.365 60.653 58.200 0.147 0.000 1.053 156 S CB -0.486 62.804 63.200 0.149 0.000 0.886 156 S HN 0.568 nan 8.310 nan 0.000 0.456 157 F N 2.069 122.081 119.950 0.104 0.000 2.333 157 F HA 0.029 4.553 4.527 -0.004 0.000 0.300 157 F C 2.249 178.124 175.800 0.125 0.000 1.083 157 F CA 1.360 59.416 58.000 0.093 0.000 1.395 157 F CB -1.684 37.358 39.000 0.070 0.000 1.056 157 F HN 0.253 nan 8.300 nan 0.000 0.529 158 T N -1.646 112.548 114.554 -0.601 0.000 2.951 158 T HA -0.053 4.295 4.350 -0.004 0.000 0.268 158 T C 1.815 176.494 174.700 -0.035 0.000 1.073 158 T CA 0.869 62.732 62.100 -0.394 0.000 1.134 158 T CB -0.529 68.111 68.868 -0.381 0.000 0.884 158 T HN 0.409 nan 8.240 nan 0.000 0.479 159 R N 0.670 121.160 120.500 -0.016 0.000 2.096 159 R HA -0.055 4.282 4.340 -0.004 0.000 0.240 159 R C 2.456 178.768 176.300 0.020 0.000 1.139 159 R CA 1.625 57.684 56.100 -0.067 0.000 0.952 159 R CB -0.855 29.337 30.300 -0.181 0.000 0.854 159 R HN 0.327 nan 8.270 nan 0.000 0.436 160 V N 1.091 121.055 119.914 0.083 0.000 2.446 160 V HA -0.118 3.999 4.120 -0.004 0.000 0.244 160 V C 2.274 178.537 176.094 0.282 0.000 1.039 160 V CA 0.995 63.401 62.300 0.176 0.000 1.045 160 V CB -0.407 31.529 31.823 0.187 0.000 0.681 160 V HN 0.306 nan 8.190 nan 0.000 0.459 161 L N 0.459 121.818 121.223 0.227 0.000 2.043 161 L HA -0.250 4.088 4.340 -0.004 0.000 0.212 161 L C 2.619 179.631 176.870 0.237 0.000 1.075 161 L CA 2.060 57.045 54.840 0.241 0.000 0.752 161 L CB -0.522 41.649 42.059 0.186 0.000 0.891 161 L HN 0.394 nan 8.230 nan 0.000 0.432 162 A N -0.281 122.639 122.820 0.167 0.000 1.908 162 A HA -0.250 4.067 4.320 -0.004 0.000 0.218 162 A C 2.444 180.095 177.584 0.111 0.000 1.181 162 A CA 1.887 54.008 52.037 0.140 0.000 0.627 162 A CB -0.845 18.247 19.000 0.154 0.000 0.818 162 A HN 0.577 nan 8.150 nan 0.000 0.445 163 A N -1.562 121.312 122.820 0.089 0.000 1.940 163 A HA -0.127 4.191 4.320 -0.004 0.000 0.219 163 A C 2.021 179.528 177.584 -0.129 0.000 1.176 163 A CA 1.607 53.614 52.037 -0.050 0.000 0.631 163 A CB -0.803 18.115 19.000 -0.136 0.000 0.814 163 A HN 0.632 nan 8.150 nan 0.000 0.446 164 Y N -0.629 119.697 120.300 0.044 0.000 2.509 164 Y HA 0.116 4.663 4.550 -0.005 0.000 0.293 164 Y C 1.628 177.550 175.900 0.037 0.000 1.133 164 Y CA 0.700 58.823 58.100 0.039 0.000 1.283 164 Y CB -0.048 38.439 38.460 0.046 0.000 1.001 164 Y HN 0.174 nan 8.280 nan 0.000 0.555 165 L N -1.339 119.973 121.223 0.149 0.000 2.628 165 L HA 0.299 4.636 4.340 -0.004 0.000 0.229 165 L C 1.415 178.317 176.870 0.055 0.000 1.137 165 L CA 0.671 55.570 54.840 0.099 0.000 0.909 165 L CB 0.051 42.171 42.059 0.102 0.000 1.137 165 L HN 0.373 nan 8.230 nan 0.000 0.470 166 G N -1.262 107.551 108.800 0.022 0.000 2.205 166 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.180 166 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.180 166 G C 0.267 175.148 174.900 -0.032 0.000 1.004 166 G CA -0.157 44.938 45.100 -0.009 0.000 0.670 166 G HN 0.214 nan 8.290 nan 0.000 0.496 167 S N 2.520 118.211 115.700 -0.015 0.000 2.546 167 S HA 0.342 4.809 4.470 -0.004 0.000 0.290 167 S C -0.271 174.264 174.600 -0.108 0.000 1.290 167 S CA 0.093 58.273 58.200 -0.034 0.000 1.069 167 S CB 1.585 64.811 63.200 0.044 0.000 0.846 167 S HN 0.369 nan 8.310 nan 0.000 0.495 168 P HA 0.018 nan 4.420 nan 0.000 0.221 168 P C -0.204 176.943 177.300 -0.256 0.000 1.150 168 P CA 1.023 63.894 63.100 -0.382 0.000 0.800 168 P CB 0.121 31.373 31.700 -0.747 0.000 0.787 169 F N -0.305 119.617 119.950 -0.048 0.000 2.561 169 F HA 0.484 5.008 4.527 -0.005 0.000 0.321 169 F C 0.670 176.432 175.800 -0.063 0.000 1.065 169 F CA -2.134 55.799 58.000 -0.113 0.000 0.934 169 F CB 1.139 40.016 39.000 -0.206 0.000 1.215 169 F HN -0.344 nan 8.300 nan 0.000 0.471 170 I N 2.601 123.225 120.570 0.090 0.000 2.418 170 I HA 0.285 4.453 4.170 -0.004 0.000 0.287 170 I C -1.151 174.904 176.117 -0.103 0.000 1.008 170 I CA -0.809 60.494 61.300 0.006 0.000 1.104 170 I CB 1.474 39.458 38.000 -0.026 0.000 1.264 170 I HN 0.459 nan 8.210 nan 0.000 0.438 171 Y N 4.533 124.723 120.300 -0.184 0.000 2.304 171 Y HA 0.381 4.928 4.550 -0.004 0.000 0.328 171 Y C 0.392 176.189 175.900 -0.172 0.000 1.123 171 Y CA -0.199 57.792 58.100 -0.180 0.000 1.218 171 Y CB 1.194 39.558 38.460 -0.160 0.000 1.207 171 Y HN 0.519 nan 8.280 nan 0.000 0.495 172 C N 2.457 121.757 119.300 0.000 0.000 2.971 172 C HA 0.502 4.959 4.460 -0.004 0.000 0.310 172 C C -0.767 174.238 174.990 0.025 0.000 1.285 172 C CA -1.396 57.591 59.018 -0.052 0.000 1.593 172 C CB 0.951 28.601 27.740 -0.150 0.000 2.076 172 C HN 0.775 nan 8.230 nan 0.000 0.472 173 Y N 0.616 120.921 120.300 0.008 0.000 2.403 173 Y HA 0.800 5.347 4.550 -0.004 0.000 0.323 173 Y C -0.230 175.674 175.900 0.006 0.000 1.226 173 Y CA -1.189 56.922 58.100 0.017 0.000 1.235 173 Y CB 0.319 38.795 38.460 0.027 0.000 1.248 173 Y HN 0.587 nan 8.280 nan 0.000 0.489 174 V N 0.065 120.127 119.914 0.247 0.000 2.769 174 V HA 0.959 5.076 4.120 -0.004 0.000 0.312 174 V C 0.472 176.720 176.094 0.256 0.000 1.061 174 V CA -0.291 62.108 62.300 0.165 0.000 0.931 174 V CB 0.690 32.548 31.823 0.058 0.000 1.010 174 V HN 1.753 nan 8.190 nan 0.000 0.433 175 G N 3.140 112.061 108.800 0.201 0.000 2.950 175 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.299 175 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.299 175 G C 0.426 175.432 174.900 0.178 0.000 1.310 175 G CA 0.898 46.087 45.100 0.148 0.000 0.994 175 G HN 2.349 nan 8.290 nan 0.000 0.575 176 S N 2.238 117.970 115.700 0.053 0.000 2.578 176 S HA 0.754 5.221 4.470 -0.004 0.000 0.301 176 S C -3.063 171.224 174.600 -0.521 0.000 1.091 176 S CA -0.717 57.392 58.200 -0.151 0.000 1.032 176 S CB 2.594 65.731 63.200 -0.105 0.000 1.064 176 S HN 0.520 nan 8.310 nan 0.000 0.508 177 P HA 0.214 nan 4.420 nan 0.000 0.263 177 P C 0.100 177.198 177.300 -0.337 0.000 1.195 177 P CA -0.246 62.278 63.100 -0.961 0.000 0.762 177 P CB 0.370 31.667 31.700 -0.670 0.000 0.799 178 K N 1.696 121.995 120.400 -0.167 0.000 2.365 178 K HA 0.256 4.574 4.320 -0.004 0.000 0.197 178 K C 0.786 177.387 176.600 0.001 0.000 1.042 178 K CA 0.469 56.732 56.287 -0.039 0.000 0.987 178 K CB 0.180 32.700 32.500 0.033 0.000 0.779 178 K HN 0.505 nan 8.250 nan 0.000 0.484 179 A N 1.271 124.094 122.820 0.005 0.000 2.606 179 A HA 0.565 4.883 4.320 -0.004 0.000 0.293 179 A C -2.888 174.717 177.584 0.034 0.000 1.082 179 A CA -1.432 50.635 52.037 0.050 0.000 0.685 179 A CB 1.158 20.232 19.000 0.124 0.000 1.284 179 A HN -0.182 nan 8.150 nan 0.000 0.408 180 P HA 0.358 nan 4.420 nan 0.000 0.266 180 P C 1.062 178.412 177.300 0.083 0.000 1.195 180 P CA 2.002 65.134 63.100 0.053 0.000 0.768 180 P CB 0.694 32.430 31.700 0.060 0.000 0.838 181 G N 1.007 109.857 108.800 0.082 0.000 2.205 181 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.261 181 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.261 181 G C 0.149 175.124 174.900 0.124 0.000 0.980 181 G CA -0.243 44.922 45.100 0.108 0.000 0.632 181 G HN 0.596 nan 8.290 nan 0.000 0.533 182 Q N -0.146 119.735 119.800 0.136 0.000 2.373 182 Q HA 0.585 4.922 4.340 -0.004 0.000 0.255 182 Q C 0.230 176.432 176.000 0.337 0.000 0.980 182 Q CA 0.170 56.098 55.803 0.209 0.000 0.882 182 Q CB 1.107 29.988 28.738 0.237 0.000 1.249 182 Q HN 0.515 nan 8.270 nan 0.000 0.438 183 I N 1.156 121.868 120.570 0.238 0.000 2.441 183 I HA 0.154 4.321 4.170 -0.004 0.000 0.295 183 I C 0.374 176.329 176.117 -0.269 0.000 0.994 183 I CA -0.566 60.785 61.300 0.086 0.000 1.144 183 I CB 1.821 39.829 38.000 0.013 0.000 1.314 183 I HN 0.607 nan 8.210 nan 0.000 0.445 184 S N 5.251 120.618 115.700 -0.555 0.000 2.585 184 S HA 0.123 4.590 4.470 -0.004 0.000 0.273 184 S C 0.954 175.291 174.600 -0.438 0.000 1.339 184 S CA -0.510 57.107 58.200 -0.971 0.000 1.028 184 S CB 1.014 63.834 63.200 -0.633 0.000 0.906 184 S HN 0.605 nan 8.310 nan 0.000 0.528 185 L N 1.706 122.696 121.223 -0.388 0.000 2.042 185 L HA -0.071 4.266 4.340 -0.004 0.000 0.210 185 L C 1.748 178.531 176.870 -0.145 0.000 1.076 185 L CA 2.150 56.864 54.840 -0.210 0.000 0.749 185 L CB -1.090 40.867 42.059 -0.170 0.000 0.893 185 L HN 0.819 nan 8.230 nan 0.000 0.432 186 D N -0.561 119.756 120.400 -0.139 0.000 2.092 186 D HA -0.192 4.446 4.640 -0.004 0.000 0.193 186 D C 1.835 178.096 176.300 -0.066 0.000 0.994 186 D CA 1.497 55.447 54.000 -0.083 0.000 0.828 186 D CB -0.513 40.248 40.800 -0.064 0.000 0.963 186 D HN 0.324 nan 8.370 nan 0.000 0.450 187 D N 0.492 120.844 120.400 -0.078 0.000 2.116 187 D HA -0.145 4.493 4.640 -0.004 0.000 0.193 187 D C 2.052 178.335 176.300 -0.030 0.000 0.998 187 D CA 1.686 55.661 54.000 -0.043 0.000 0.836 187 D CB -0.503 40.276 40.800 -0.036 0.000 0.951 187 D HN 0.195 nan 8.370 nan 0.000 0.449 188 A N 0.790 123.578 122.820 -0.053 0.000 1.877 188 A HA -0.220 4.097 4.320 -0.004 0.000 0.216 188 A C 2.195 179.774 177.584 -0.009 0.000 1.186 188 A CA 2.183 54.204 52.037 -0.028 0.000 0.620 188 A CB -0.518 18.447 19.000 -0.058 0.000 0.822 188 A HN 0.134 nan 8.150 nan 0.000 0.443 189 R N -0.129 120.354 120.500 -0.028 0.000 2.080 189 R HA -0.137 4.201 4.340 -0.004 0.000 0.236 189 R C 2.016 178.317 176.300 0.002 0.000 1.137 189 R CA 1.963 58.053 56.100 -0.015 0.000 0.943 189 R CB -0.507 29.776 30.300 -0.030 0.000 0.846 189 R HN 0.465 nan 8.270 nan 0.000 0.431 190 E N 0.408 120.606 120.200 -0.002 0.000 2.049 190 E HA -0.208 4.139 4.350 -0.004 0.000 0.198 190 E C 2.072 178.686 176.600 0.024 0.000 1.007 190 E CA 1.886 58.291 56.400 0.008 0.000 0.809 190 E CB -0.346 29.355 29.700 0.003 0.000 0.749 190 E HN 0.445 nan 8.360 nan 0.000 0.450 191 I N 1.262 121.851 120.570 0.032 0.000 2.163 191 I HA -0.278 3.889 4.170 -0.004 0.000 0.243 191 I C 2.565 178.734 176.117 0.087 0.000 1.085 191 I CA 1.159 62.491 61.300 0.053 0.000 1.347 191 I CB -0.422 37.615 38.000 0.062 0.000 1.044 191 I HN 0.165 nan 8.210 nan 0.000 0.408 192 I N -2.405 118.227 120.570 0.104 0.000 2.353 192 I HA -0.136 4.031 4.170 -0.004 0.000 0.248 192 I C 2.484 178.670 176.117 0.115 0.000 1.119 192 I CA 1.234 62.629 61.300 0.158 0.000 1.417 192 I CB -0.530 37.539 38.000 0.115 0.000 1.078 192 I HN -0.005 nan 8.210 nan 0.000 0.421 193 S N 1.385 117.123 115.700 0.063 0.000 2.368 193 S HA -0.077 4.390 4.470 -0.004 0.000 0.225 193 S C 2.096 176.725 174.600 0.048 0.000 1.030 193 S CA 1.211 59.439 58.200 0.046 0.000 0.999 193 S CB -0.305 62.911 63.200 0.026 0.000 0.844 193 S HN 0.482 nan 8.310 nan 0.000 0.459 194 R N 0.877 121.403 120.500 0.043 0.000 2.073 194 R HA 0.011 4.349 4.340 -0.004 0.000 0.234 194 R C 2.248 178.568 176.300 0.033 0.000 1.134 194 R CA 1.023 57.141 56.100 0.030 0.000 0.952 194 R CB -0.954 29.357 30.300 0.019 0.000 0.850 194 R HN 0.395 nan 8.270 nan 0.000 0.433 195 L N 0.021 121.275 121.223 0.050 0.000 2.217 195 L HA -0.018 4.319 4.340 -0.004 0.000 0.211 195 L C 1.184 178.108 176.870 0.090 0.000 1.107 195 L CA 0.819 55.674 54.840 0.025 0.000 0.783 195 L CB -0.539 41.479 42.059 -0.068 0.000 0.919 195 L HN 0.459 nan 8.230 nan 0.000 0.442 196 G N 0.000 108.885 108.800 0.141 0.000 5.446 196 G HA2 0.000 3.957 3.960 -0.004 0.000 0.244 196 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 196 G CA 0.000 45.182 45.100 0.137 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925