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 2ff6_1_A DATA FIRST_RESID 6 DATA SEQUENCE TALVCDNGSG LVKAGFAGDD APRAVFPSIV GRPRXXXXXX XXXXKDSYVG DATA SEQUENCE DEAQSKRGIL TLKYPIEHGI ITNWDDMEKI WHHTFYNELR VAPEEHPTLL DATA SEQUENCE TEAPLNPKAN REKMTQIMFE TFNVPAMYVA IQAVLSLYAS GRTTGIVLDS DATA SEQUENCE GDGVTHNVPI YEGYALPHAI MRLDLAGRDL TDYLMKILTE RGYSFVTTAE DATA SEQUENCE REIVRDIKEK LCYVALDFEN EMATAASSSS LEKSYELPDG QVITIGNERF DATA SEQUENCE RCPETLFQPS FIGMESAGIH ETTYNSIMKC DIDIRKDLYA NNVMSGGTTM DATA SEQUENCE YPGIADRMQK EITALAPSTM KIKIIAPPER KYSVWIGGSI LASLSTFQQM DATA SEQUENCE WITKQEYDEA GPSIVHRKCF 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.888 174.700 0.314 0.000 1.109 6 T CA 0.000 62.224 62.100 0.207 0.000 1.349 6 T CB 0.000 68.987 68.868 0.198 0.000 0.612 7 A N 4.223 127.171 122.820 0.213 0.000 2.462 7 A HA 0.656 4.969 4.320 -0.012 0.000 0.243 7 A C 0.230 177.935 177.584 0.203 0.000 1.076 7 A CA -0.251 51.896 52.037 0.184 0.000 0.773 7 A CB -0.080 19.103 19.000 0.306 0.000 1.010 7 A HN 0.861 nan 8.150 nan 0.000 0.493 8 L N 2.094 123.386 121.223 0.114 0.000 2.343 8 L HA 0.544 4.877 4.340 -0.012 0.000 0.275 8 L C -0.636 176.254 176.870 0.034 0.000 1.056 8 L CA -0.827 54.015 54.840 0.002 0.000 0.804 8 L CB 1.563 43.587 42.059 -0.059 0.000 1.203 8 L HN 0.393 nan 8.230 nan 0.000 0.440 9 V N 1.631 121.536 119.914 -0.014 0.000 2.407 9 V HA 0.269 4.382 4.120 -0.012 0.000 0.291 9 V C -0.630 175.523 176.094 0.097 0.000 1.018 9 V CA -0.524 61.721 62.300 -0.093 0.000 0.842 9 V CB 1.807 33.275 31.823 -0.592 0.000 0.996 9 V HN 0.884 nan 8.190 nan 0.000 0.426 10 C N 4.444 123.779 119.300 0.058 0.000 2.322 10 C HA 0.638 5.091 4.460 -0.012 0.000 0.324 10 C C -0.560 174.509 174.990 0.133 0.000 1.249 10 C CA -0.463 58.621 59.018 0.110 0.000 1.453 10 C CB 0.406 28.157 27.740 0.018 0.000 2.145 10 C HN 0.958 nan 8.230 nan 0.000 0.466 11 D N 4.335 124.851 120.400 0.193 0.000 2.454 11 D HA 0.305 4.938 4.640 -0.012 0.000 0.225 11 D C -0.308 176.041 176.300 0.081 0.000 1.081 11 D CA 0.040 54.131 54.000 0.151 0.000 0.864 11 D CB 0.342 41.275 40.800 0.221 0.000 1.040 11 D HN 0.674 nan 8.370 nan 0.000 0.517 12 N N 2.067 120.814 118.700 0.080 0.000 2.419 12 N HA 0.567 5.300 4.740 -0.012 0.000 0.264 12 N C 0.112 175.617 175.510 -0.008 0.000 1.031 12 N CA -0.445 52.614 53.050 0.014 0.000 0.951 12 N CB 1.755 40.275 38.487 0.055 0.000 1.101 12 N HN 0.391 nan 8.380 nan 0.000 0.488 13 G N -0.193 108.578 108.800 -0.047 0.000 2.644 13 G HA2 0.231 4.184 3.960 -0.012 0.000 0.307 13 G HA3 0.231 4.184 3.960 -0.012 0.000 0.307 13 G C 0.461 175.334 174.900 -0.045 0.000 1.250 13 G CA -0.597 44.485 45.100 -0.031 0.000 0.996 13 G HN 0.463 nan 8.290 nan 0.000 0.489 14 S N -0.342 115.336 115.700 -0.036 0.000 2.383 14 S HA -0.097 4.366 4.470 -0.012 0.000 0.229 14 S C 2.216 176.821 174.600 0.010 0.000 1.030 14 S CA 1.762 59.932 58.200 -0.050 0.000 1.002 14 S CB -0.158 62.980 63.200 -0.104 0.000 0.829 14 S HN 0.825 nan 8.310 nan 0.000 0.467 15 G N -0.192 108.610 108.800 0.003 0.000 2.727 15 G HA2 0.431 4.384 3.960 -0.012 0.000 0.203 15 G HA3 0.431 4.384 3.960 -0.012 0.000 0.203 15 G C 0.197 175.109 174.900 0.021 0.000 1.117 15 G CA -0.164 44.972 45.100 0.060 0.000 0.817 15 G HN 0.331 nan 8.290 nan 0.000 0.553 16 L N 1.137 122.334 121.223 -0.045 0.000 2.408 16 L HA 0.524 4.857 4.340 -0.012 0.000 0.268 16 L C -0.894 175.848 176.870 -0.214 0.000 0.986 16 L CA -1.026 53.741 54.840 -0.121 0.000 0.820 16 L CB 2.985 45.005 42.059 -0.065 0.000 1.303 16 L HN -0.220 nan 8.230 nan 0.000 0.411 17 V N 2.439 122.073 119.914 -0.466 0.000 2.465 17 V HA 0.316 4.429 4.120 -0.012 0.000 0.279 17 V C -0.205 175.622 176.094 -0.446 0.000 1.045 17 V CA -0.549 61.416 62.300 -0.559 0.000 0.938 17 V CB 1.371 32.526 31.823 -1.113 0.000 0.986 17 V HN 0.567 nan 8.190 nan 0.000 0.467 18 K N 3.905 124.181 120.400 -0.206 0.000 2.394 18 K HA 0.789 5.102 4.320 -0.012 0.000 0.260 18 K C -0.472 176.079 176.600 -0.080 0.000 0.967 18 K CA 0.059 56.233 56.287 -0.188 0.000 0.855 18 K CB 1.874 34.320 32.500 -0.090 0.000 1.101 18 K HN 0.859 nan 8.250 nan 0.000 0.433 19 A N 1.750 124.463 122.820 -0.180 0.000 2.414 19 A HA 0.944 5.257 4.320 -0.012 0.000 0.306 19 A C -0.328 177.191 177.584 -0.108 0.000 1.054 19 A CA -0.226 51.807 52.037 -0.006 0.000 0.724 19 A CB 1.655 20.649 19.000 -0.010 0.000 1.267 19 A HN 0.702 nan 8.150 nan 0.000 0.418 20 G N -0.346 108.538 108.800 0.140 0.000 2.428 20 G HA2 0.553 4.506 3.960 -0.012 0.000 0.305 20 G HA3 0.553 4.506 3.960 -0.012 0.000 0.305 20 G C -1.756 173.170 174.900 0.044 0.000 1.260 20 G CA -0.586 44.559 45.100 0.074 0.000 0.853 20 G HN 0.573 nan 8.290 nan 0.000 0.480 21 F N 1.276 121.479 119.950 0.422 0.000 2.469 21 F HA 0.686 5.207 4.527 -0.010 0.000 0.332 21 F C 0.926 176.855 175.800 0.215 0.000 1.103 21 F CA -0.350 57.790 58.000 0.233 0.000 0.979 21 F CB 2.160 41.240 39.000 0.133 0.000 1.137 21 F HN 0.649 nan 8.300 nan 0.000 0.463 22 A N 1.909 124.864 122.820 0.226 0.000 2.546 22 A HA 0.420 4.733 4.320 -0.012 0.000 0.243 22 A C 1.220 178.879 177.584 0.124 0.000 1.063 22 A CA 0.885 52.959 52.037 0.061 0.000 0.757 22 A CB -0.771 18.263 19.000 0.057 0.000 0.991 22 A HN 1.604 nan 8.150 nan 0.000 0.503 23 G N 2.167 111.009 108.800 0.070 0.000 2.213 23 G HA2 -0.173 3.780 3.960 -0.012 0.000 0.226 23 G HA3 -0.173 3.780 3.960 -0.012 0.000 0.226 23 G C -0.079 174.906 174.900 0.141 0.000 0.992 23 G CA 0.263 45.416 45.100 0.087 0.000 0.632 23 G HN 0.796 nan 8.290 nan 0.000 0.511 24 D N 0.969 121.521 120.400 0.255 0.000 2.313 24 D HA 0.444 5.077 4.640 -0.012 0.000 0.247 24 D C 1.220 177.720 176.300 0.333 0.000 1.094 24 D CA 0.180 54.351 54.000 0.285 0.000 0.925 24 D CB 0.927 41.944 40.800 0.362 0.000 1.188 24 D HN 0.290 nan 8.370 nan 0.000 0.430 25 D N -0.601 119.929 120.400 0.217 0.000 2.340 25 D HA 0.176 4.809 4.640 -0.012 0.000 0.220 25 D C -0.117 176.309 176.300 0.210 0.000 1.039 25 D CA -0.189 53.937 54.000 0.208 0.000 0.866 25 D CB 0.156 41.028 40.800 0.120 0.000 0.913 25 D HN 0.283 nan 8.370 nan 0.000 0.523 26 A N 0.224 123.086 122.820 0.069 0.000 2.604 26 A HA 0.586 4.899 4.320 -0.012 0.000 0.295 26 A C -2.962 173.966 177.584 -1.093 0.000 1.067 26 A CA -1.435 50.377 52.037 -0.375 0.000 0.683 26 A CB 1.307 20.158 19.000 -0.248 0.000 1.281 26 A HN -0.084 nan 8.150 nan 0.000 0.407 27 P HA 0.155 nan 4.420 nan 0.000 0.268 27 P C 0.213 177.068 177.300 -0.743 0.000 1.205 27 P CA -0.128 61.956 63.100 -1.694 0.000 0.771 27 P CB 0.715 31.434 31.700 -1.635 0.000 0.858 28 R N 1.704 121.960 120.500 -0.407 0.000 2.090 28 R HA 0.102 4.435 4.340 -0.012 0.000 0.228 28 R C 0.826 177.032 176.300 -0.156 0.000 1.110 28 R CA 0.934 56.934 56.100 -0.166 0.000 0.973 28 R CB -0.613 29.699 30.300 0.020 0.000 0.869 28 R HN 0.582 nan 8.270 nan 0.000 0.440 29 A N 0.766 123.481 122.820 -0.175 0.000 2.374 29 A HA 0.590 4.903 4.320 -0.012 0.000 0.305 29 A C -0.980 176.570 177.584 -0.056 0.000 1.053 29 A CA -0.532 51.488 52.037 -0.028 0.000 0.726 29 A CB 2.030 21.091 19.000 0.102 0.000 1.229 29 A HN -0.057 nan 8.150 nan 0.000 0.431 30 V N 3.276 123.198 119.914 0.013 0.000 2.525 30 V HA 0.727 4.840 4.120 -0.012 0.000 0.299 30 V C -0.947 175.219 176.094 0.120 0.000 1.034 30 V CA -0.360 61.915 62.300 -0.042 0.000 0.863 30 V CB 0.649 32.443 31.823 -0.049 0.000 0.999 30 V HN 0.974 nan 8.190 nan 0.000 0.423 31 F N 3.758 123.704 119.950 -0.007 0.000 2.668 31 F HA 0.896 5.416 4.527 -0.011 0.000 0.309 31 F C -3.198 172.599 175.800 -0.005 0.000 1.117 31 F CA -3.151 54.852 58.000 0.006 0.000 0.951 31 F CB 1.500 40.521 39.000 0.035 0.000 1.323 31 F HN 0.229 nan 8.300 nan 0.000 0.451 32 P HA 0.130 nan 4.420 nan 0.000 0.267 32 P C -0.426 176.882 177.300 0.012 0.000 1.205 32 P CA -0.214 62.910 63.100 0.039 0.000 0.765 32 P CB 0.892 32.616 31.700 0.040 0.000 0.828 33 S N 4.024 119.674 115.700 -0.083 0.000 3.900 33 S HA 0.382 4.845 4.470 -0.012 0.000 0.248 33 S C 0.511 175.004 174.600 -0.177 0.000 1.310 33 S CA -0.520 57.617 58.200 -0.105 0.000 0.915 33 S CB -1.301 61.827 63.200 -0.121 0.000 1.588 33 S HN 0.427 nan 8.310 nan 0.000 0.472 34 I N -1.827 118.618 120.570 -0.210 0.000 2.769 34 I HA 0.816 4.979 4.170 -0.012 0.000 0.298 34 I C -1.214 174.772 176.117 -0.218 0.000 1.128 34 I CA -1.510 59.565 61.300 -0.375 0.000 1.031 34 I CB 2.203 39.909 38.000 -0.490 0.000 1.235 34 I HN 0.018 nan 8.210 nan 0.000 0.423 35 V N 3.669 123.459 119.914 -0.206 0.000 2.487 35 V HA 0.784 4.897 4.120 -0.012 0.000 0.298 35 V C 0.463 176.501 176.094 -0.094 0.000 1.028 35 V CA -0.315 61.913 62.300 -0.121 0.000 0.860 35 V CB 1.548 33.316 31.823 -0.091 0.000 0.991 35 V HN 0.999 nan 8.190 nan 0.000 0.427 36 G N 4.054 112.835 108.800 -0.032 0.000 2.415 36 G HA2 0.757 4.710 3.960 -0.012 0.000 0.327 36 G HA3 0.757 4.710 3.960 -0.012 0.000 0.327 36 G C -0.820 174.125 174.900 0.075 0.000 1.182 36 G CA -0.727 44.376 45.100 0.005 0.000 0.924 36 G HN 0.614 nan 8.290 nan 0.000 0.470 37 R N 2.639 123.169 120.500 0.051 0.000 2.686 37 R HA 0.390 4.723 4.340 -0.012 0.000 0.286 37 R C -1.729 174.607 176.300 0.060 0.000 0.969 37 R CA -1.821 54.318 56.100 0.064 0.000 0.898 37 R CB 3.175 33.491 30.300 0.026 0.000 1.183 37 R HN 0.332 nan 8.270 nan 0.000 0.456 38 P HA -0.199 nan 4.420 nan 0.000 0.215 38 P C -0.237 177.082 177.300 0.032 0.000 1.157 38 P CA 0.851 63.985 63.100 0.056 0.000 0.859 38 P CB 0.357 32.102 31.700 0.075 0.000 0.786 51 D N 1.701 122.008 120.400 -0.155 0.000 2.084 51 D HA -0.110 4.523 4.640 -0.012 0.000 0.194 51 D C 0.465 176.692 176.300 -0.121 0.000 0.990 51 D CA 1.884 55.820 54.000 -0.106 0.000 0.826 51 D CB 0.518 41.264 40.800 -0.090 0.000 0.971 51 D HN 0.481 nan 8.370 nan 0.000 0.453 52 S N -2.556 113.008 115.700 -0.227 0.000 2.618 52 S HA 0.610 5.073 4.470 -0.012 0.000 0.277 52 S C -1.302 173.065 174.600 -0.389 0.000 1.138 52 S CA -1.014 57.079 58.200 -0.180 0.000 0.844 52 S CB 1.268 64.414 63.200 -0.090 0.000 1.127 52 S HN 0.148 nan 8.310 nan 0.000 0.474 53 Y N -0.424 119.838 120.300 -0.063 0.000 2.499 53 Y HA 0.704 5.246 4.550 -0.013 0.000 0.347 53 Y C -0.444 175.367 175.900 -0.149 0.000 0.987 53 Y CA -0.952 57.096 58.100 -0.086 0.000 1.044 53 Y CB 2.273 40.689 38.460 -0.073 0.000 1.245 53 Y HN 0.635 nan 8.280 nan 0.000 0.461 54 V N 2.090 121.936 119.914 -0.114 0.000 2.680 54 V HA 0.803 4.916 4.120 -0.012 0.000 0.309 54 V C 0.485 176.284 176.094 -0.493 0.000 1.052 54 V CA -0.134 61.963 62.300 -0.339 0.000 0.908 54 V CB 1.002 32.530 31.823 -0.492 0.000 1.001 54 V HN 1.104 nan 8.190 nan 0.000 0.431 55 G N 4.087 112.736 108.800 -0.252 0.000 2.536 55 G HA2 -0.283 3.670 3.960 -0.012 0.000 0.280 55 G HA3 -0.283 3.670 3.960 -0.012 0.000 0.280 55 G C 0.689 175.570 174.900 -0.031 0.000 1.152 55 G CA 0.555 45.618 45.100 -0.061 0.000 0.970 55 G HN 0.843 nan 8.290 nan 0.000 0.549 56 D N 0.777 121.179 120.400 0.003 0.000 2.144 56 D HA -0.081 4.552 4.640 -0.012 0.000 0.199 56 D C 1.898 178.189 176.300 -0.014 0.000 0.984 56 D CA 1.823 55.836 54.000 0.021 0.000 0.834 56 D CB -0.504 40.325 40.800 0.047 0.000 0.955 56 D HN 0.764 nan 8.370 nan 0.000 0.465 57 E N 0.905 121.093 120.200 -0.020 0.000 2.077 57 E HA -0.101 4.242 4.350 -0.012 0.000 0.193 57 E C 2.273 178.818 176.600 -0.092 0.000 0.989 57 E CA 1.144 57.532 56.400 -0.020 0.000 0.800 57 E CB -0.122 29.636 29.700 0.097 0.000 0.746 57 E HN 0.394 nan 8.360 nan 0.000 0.452 58 A N 0.853 123.637 122.820 -0.059 0.000 1.969 58 A HA -0.229 4.084 4.320 -0.012 0.000 0.218 58 A C 2.075 179.603 177.584 -0.094 0.000 1.169 58 A CA 1.414 53.406 52.037 -0.075 0.000 0.635 58 A CB -0.310 18.657 19.000 -0.055 0.000 0.810 58 A HN 0.109 nan 8.150 nan 0.000 0.445 59 Q N 0.701 120.460 119.800 -0.069 0.000 2.016 59 Q HA -0.148 4.185 4.340 -0.012 0.000 0.200 59 Q C 2.351 178.319 176.000 -0.054 0.000 0.978 59 Q CA 2.615 58.389 55.803 -0.049 0.000 0.833 59 Q CB -0.352 28.375 28.738 -0.019 0.000 0.895 59 Q HN 0.741 nan 8.270 nan 0.000 0.427 60 S N -0.375 115.288 115.700 -0.062 0.000 2.399 60 S HA -0.096 4.367 4.470 -0.012 0.000 0.231 60 S C 1.335 175.877 174.600 -0.097 0.000 1.022 60 S CA 1.034 59.196 58.200 -0.064 0.000 0.983 60 S CB -0.196 62.969 63.200 -0.057 0.000 0.803 60 S HN 0.275 nan 8.310 nan 0.000 0.480 61 K N 1.533 121.838 120.400 -0.157 0.000 2.596 61 K HA 0.184 4.497 4.320 -0.012 0.000 0.211 61 K C 1.823 178.334 176.600 -0.148 0.000 1.046 61 K CA -0.175 55.988 56.287 -0.206 0.000 1.202 61 K CB 0.070 32.319 32.500 -0.418 0.000 0.925 61 K HN 0.564 nan 8.250 nan 0.000 0.486 62 R N -0.481 119.964 120.500 -0.092 0.000 2.235 62 R HA -0.046 4.287 4.340 -0.012 0.000 0.213 62 R C 1.681 177.956 176.300 -0.041 0.000 1.059 62 R CA 1.282 57.346 56.100 -0.059 0.000 0.997 62 R CB -0.371 29.907 30.300 -0.036 0.000 0.884 62 R HN 0.118 nan 8.270 nan 0.000 0.462 63 G N 2.393 111.167 108.800 -0.044 0.000 2.432 63 G HA2 -0.216 3.737 3.960 -0.012 0.000 0.219 63 G HA3 -0.216 3.737 3.960 -0.012 0.000 0.219 63 G C 1.512 176.395 174.900 -0.027 0.000 1.135 63 G CA 1.059 46.141 45.100 -0.029 0.000 0.767 63 G HN 0.575 nan 8.290 nan 0.000 0.550 64 I N -2.704 117.841 120.570 -0.042 0.000 4.057 64 I HA 0.466 4.629 4.170 -0.012 0.000 0.334 64 I C 0.106 176.212 176.117 -0.018 0.000 1.308 64 I CA -0.277 61.006 61.300 -0.028 0.000 1.125 64 I CB 0.291 38.272 38.000 -0.032 0.000 1.034 64 I HN -0.159 nan 8.210 nan 0.000 0.401 65 L N 2.325 123.530 121.223 -0.031 0.000 2.325 65 L HA 0.497 4.830 4.340 -0.012 0.000 0.278 65 L C -0.052 176.812 176.870 -0.009 0.000 1.023 65 L CA -0.753 54.079 54.840 -0.014 0.000 0.811 65 L CB 1.877 43.917 42.059 -0.031 0.000 1.249 65 L HN 0.163 nan 8.230 nan 0.000 0.431 66 T N 0.974 115.530 114.554 0.002 0.000 2.767 66 T HA 0.600 4.943 4.350 -0.012 0.000 0.288 66 T C -0.248 174.444 174.700 -0.013 0.000 0.963 66 T CA -0.705 61.396 62.100 0.001 0.000 1.019 66 T CB 0.797 69.671 68.868 0.009 0.000 0.923 66 T HN 0.285 nan 8.240 nan 0.000 0.468 67 L N 2.753 123.963 121.223 -0.022 0.000 2.307 67 L HA 0.583 4.916 4.340 -0.012 0.000 0.282 67 L C 0.408 177.240 176.870 -0.064 0.000 1.051 67 L CA -0.847 53.946 54.840 -0.078 0.000 0.804 67 L CB 1.263 43.248 42.059 -0.123 0.000 1.197 67 L HN 0.588 nan 8.230 nan 0.000 0.431 68 K N 2.167 122.490 120.400 -0.128 0.000 2.371 68 K HA 0.485 4.798 4.320 -0.012 0.000 0.251 68 K C -1.679 174.817 176.600 -0.173 0.000 0.934 68 K CA -0.667 55.584 56.287 -0.061 0.000 0.798 68 K CB 2.231 34.712 32.500 -0.032 0.000 1.204 68 K HN 0.241 nan 8.250 nan 0.000 0.427 69 Y N 2.850 123.105 120.300 -0.075 0.000 2.369 69 Y HA 0.182 4.751 4.550 0.031 0.000 0.337 69 Y C -1.424 174.396 175.900 -0.133 0.000 0.961 69 Y CA -2.070 55.969 58.100 -0.103 0.000 1.186 69 Y CB 0.942 39.337 38.460 -0.108 0.000 1.139 69 Y HN 0.523 nan 8.280 nan 0.000 0.494 70 P HA -0.062 nan 4.420 nan 0.000 0.223 70 P C 0.002 177.181 177.300 -0.201 0.000 1.151 70 P CA 1.287 64.291 63.100 -0.159 0.000 0.787 70 P CB 0.930 32.487 31.700 -0.238 0.000 0.788 71 I N 1.272 121.759 120.570 -0.137 0.000 2.362 71 I HA 0.221 4.384 4.170 -0.012 0.000 0.289 71 I C 0.217 176.268 176.117 -0.110 0.000 0.994 71 I CA -0.895 60.318 61.300 -0.144 0.000 1.158 71 I CB 1.608 39.525 38.000 -0.137 0.000 1.315 71 I HN -0.080 nan 8.210 nan 0.000 0.451 72 E N 5.918 126.045 120.200 -0.121 0.000 2.210 72 E HA 0.381 4.724 4.350 -0.012 0.000 0.266 72 E C -0.557 175.972 176.600 -0.118 0.000 0.883 72 E CA -0.779 55.500 56.400 -0.202 0.000 0.761 72 E CB 1.142 30.733 29.700 -0.182 0.000 1.156 72 E HN 0.582 nan 8.360 nan 0.000 0.412 73 H N 2.103 121.141 119.070 -0.052 0.000 2.741 73 H HA -0.237 4.301 4.556 -0.031 0.000 0.305 73 H C 1.082 176.419 175.328 0.015 0.000 1.169 73 H CA 1.273 57.301 56.048 -0.034 0.000 1.144 73 H CB -1.528 28.211 29.762 -0.040 0.000 1.397 73 H HN 1.215 nan 8.280 nan 0.000 0.409 74 G N -0.851 107.986 108.800 0.061 0.000 2.205 74 G HA2 -0.300 3.653 3.960 -0.012 0.000 0.261 74 G HA3 -0.300 3.653 3.960 -0.012 0.000 0.261 74 G C 0.175 175.104 174.900 0.049 0.000 0.980 74 G CA 0.287 45.431 45.100 0.074 0.000 0.632 74 G HN 0.403 nan 8.290 nan 0.000 0.533 75 I N 1.683 122.275 120.570 0.038 0.000 2.377 75 I HA 0.444 4.607 4.170 -0.012 0.000 0.293 75 I C 0.973 177.036 176.117 -0.091 0.000 0.987 75 I CA -1.795 59.514 61.300 0.016 0.000 1.185 75 I CB 1.255 39.294 38.000 0.064 0.000 1.341 75 I HN 0.035 nan 8.210 nan 0.000 0.455 76 I N 5.813 126.266 120.570 -0.194 0.000 2.587 76 I HA 0.009 4.172 4.170 -0.012 0.000 0.284 76 I C 1.277 177.099 176.117 -0.491 0.000 1.134 76 I CA 0.412 61.416 61.300 -0.493 0.000 1.410 76 I CB 0.475 37.901 38.000 -0.957 0.000 1.392 76 I HN 0.737 nan 8.210 nan 0.000 0.545 77 T N 0.306 114.615 114.554 -0.407 0.000 3.004 77 T HA 0.134 4.477 4.350 -0.012 0.000 0.266 77 T C 0.467 175.035 174.700 -0.219 0.000 0.986 77 T CA -0.304 61.660 62.100 -0.227 0.000 0.902 77 T CB 0.080 68.903 68.868 -0.075 0.000 1.118 77 T HN 0.465 nan 8.240 nan 0.000 0.522 78 N N -0.040 118.456 118.700 -0.341 0.000 2.623 78 N HA 0.269 5.002 4.740 -0.012 0.000 0.256 78 N C -0.680 174.689 175.510 -0.234 0.000 1.045 78 N CA -0.682 52.258 53.050 -0.182 0.000 0.863 78 N CB 0.806 39.229 38.487 -0.107 0.000 1.182 78 N HN 0.294 nan 8.380 nan 0.000 0.523 79 W N 1.441 122.746 121.300 0.009 0.000 2.518 79 W HA 0.064 4.721 4.660 -0.004 0.000 0.273 79 W C 1.458 177.997 176.519 0.034 0.000 1.247 79 W CA 0.055 57.416 57.345 0.027 0.000 1.288 79 W CB 0.428 29.934 29.460 0.077 0.000 1.107 79 W HN 0.432 nan 8.180 nan 0.000 0.586 80 D N 0.138 120.665 120.400 0.211 0.000 2.117 80 D HA -0.152 4.481 4.640 -0.012 0.000 0.198 80 D C 1.376 177.717 176.300 0.069 0.000 0.982 80 D CA 1.429 55.510 54.000 0.134 0.000 0.828 80 D CB -0.480 40.376 40.800 0.094 0.000 0.967 80 D HN 0.091 nan 8.370 nan 0.000 0.464 81 D N -0.226 120.178 120.400 0.006 0.000 2.183 81 D HA -0.077 4.556 4.640 -0.012 0.000 0.203 81 D C 1.885 178.120 176.300 -0.109 0.000 0.969 81 D CA 0.363 54.334 54.000 -0.049 0.000 0.842 81 D CB -0.101 40.652 40.800 -0.078 0.000 0.957 81 D HN 0.060 nan 8.370 nan 0.000 0.484 82 M N 0.653 120.141 119.600 -0.187 0.000 2.175 82 M HA -0.062 4.411 4.480 -0.012 0.000 0.264 82 M C 1.616 177.730 176.300 -0.310 0.000 1.063 82 M CA 1.409 56.444 55.300 -0.442 0.000 1.119 82 M CB -0.090 32.106 32.600 -0.673 0.000 1.377 82 M HN -0.088 nan 8.290 nan 0.000 0.415 83 E N -0.525 119.745 120.200 0.117 0.000 2.110 83 E HA -0.226 4.117 4.350 -0.012 0.000 0.193 83 E C 1.957 178.831 176.600 0.457 0.000 0.988 83 E CA 1.230 57.922 56.400 0.487 0.000 0.804 83 E CB -0.070 29.874 29.700 0.408 0.000 0.745 83 E HN 0.525 nan 8.360 nan 0.000 0.458 84 K N 0.364 120.893 120.400 0.216 0.000 2.057 84 K HA -0.113 4.200 4.320 -0.012 0.000 0.206 84 K C 2.118 178.842 176.600 0.206 0.000 1.050 84 K CA 0.803 57.202 56.287 0.186 0.000 0.935 84 K CB 0.014 32.547 32.500 0.055 0.000 0.715 84 K HN 0.086 nan 8.250 nan 0.000 0.439 85 I N 0.136 120.746 120.570 0.067 0.000 2.127 85 I HA -0.292 3.871 4.170 -0.012 0.000 0.241 85 I C 2.127 178.347 176.117 0.171 0.000 1.075 85 I CA 1.506 62.841 61.300 0.058 0.000 1.334 85 I CB -0.973 36.918 38.000 -0.181 0.000 1.040 85 I HN 0.351 nan 8.210 nan 0.000 0.405 86 W N 0.715 122.068 121.300 0.089 0.000 2.388 86 W HA -0.191 4.465 4.660 -0.006 0.000 0.294 86 W C 2.778 179.150 176.519 -0.244 0.000 1.212 86 W CA 1.341 58.546 57.345 -0.234 0.000 1.271 86 W CB -1.485 27.823 29.460 -0.253 0.000 1.126 86 W HN 0.377 nan 8.180 nan 0.000 0.535 87 H N -1.366 117.963 119.070 0.433 0.000 2.319 87 H HA -0.232 4.316 4.556 -0.012 0.000 0.299 87 H C 2.263 177.846 175.328 0.425 0.000 1.092 87 H CA 2.670 59.078 56.048 0.600 0.000 1.302 87 H CB -0.447 29.668 29.762 0.588 0.000 1.373 87 H HN 0.076 nan 8.280 nan 0.000 0.497 88 H N -0.787 118.471 119.070 0.314 0.000 2.387 88 H HA -0.106 4.444 4.556 -0.010 0.000 0.299 88 H C 2.048 177.356 175.328 -0.033 0.000 1.099 88 H CA 2.215 58.328 56.048 0.110 0.000 1.315 88 H CB -0.235 29.525 29.762 -0.003 0.000 1.380 88 H HN 0.357 nan 8.280 nan 0.000 0.513 89 T N -0.164 114.402 114.554 0.021 0.000 2.674 89 T HA -0.144 4.199 4.350 -0.012 0.000 0.265 89 T C 1.821 176.385 174.700 -0.227 0.000 1.039 89 T CA 1.649 63.696 62.100 -0.087 0.000 1.150 89 T CB -0.545 68.256 68.868 -0.112 0.000 0.864 89 T HN 0.287 nan 8.240 nan 0.000 0.427 90 F N -0.419 119.417 119.950 -0.189 0.000 2.102 90 F HA -0.068 4.453 4.527 -0.009 0.000 0.298 90 F C 2.196 177.710 175.800 -0.476 0.000 1.105 90 F CA 1.013 58.764 58.000 -0.414 0.000 1.239 90 F CB -0.288 38.351 39.000 -0.602 0.000 0.991 90 F HN 0.177 nan 8.300 nan 0.000 0.474 91 Y N -0.883 119.374 120.300 -0.072 0.000 2.343 91 Y HA -0.002 4.540 4.550 -0.013 0.000 0.294 91 Y C 1.962 177.776 175.900 -0.143 0.000 1.122 91 Y CA 0.696 58.725 58.100 -0.119 0.000 1.173 91 Y CB -0.475 37.859 38.460 -0.211 0.000 1.077 91 Y HN -0.093 nan 8.280 nan 0.000 0.542 92 N N -0.611 118.014 118.700 -0.125 0.000 2.305 92 N HA -0.081 4.652 4.740 -0.012 0.000 0.179 92 N C 1.490 176.817 175.510 -0.305 0.000 1.019 92 N CA 1.208 54.084 53.050 -0.290 0.000 0.869 92 N CB 0.082 38.161 38.487 -0.681 0.000 1.000 92 N HN 0.226 nan 8.380 nan 0.000 0.431 93 E N 0.271 120.260 120.200 -0.351 0.000 2.094 93 E HA 0.160 4.503 4.350 -0.012 0.000 0.193 93 E C 1.874 178.411 176.600 -0.105 0.000 0.950 93 E CA 0.409 56.671 56.400 -0.230 0.000 0.842 93 E CB -0.148 29.419 29.700 -0.223 0.000 0.816 93 E HN 0.258 nan 8.360 nan 0.000 0.465 94 L N 0.255 121.409 121.223 -0.115 0.000 2.341 94 L HA 0.122 4.455 4.340 -0.012 0.000 0.214 94 L C 0.242 177.118 176.870 0.010 0.000 1.115 94 L CA 0.143 54.932 54.840 -0.086 0.000 0.820 94 L CB -0.209 41.688 42.059 -0.271 0.000 0.944 94 L HN 0.056 nan 8.230 nan 0.000 0.452 95 R N 0.308 120.779 120.500 -0.047 0.000 3.205 95 R HA -0.130 4.203 4.340 -0.012 0.000 0.249 95 R C -0.633 175.654 176.300 -0.022 0.000 0.937 95 R CA 0.458 56.544 56.100 -0.022 0.000 0.641 95 R CB -1.990 28.321 30.300 0.017 0.000 1.114 95 R HN 0.334 nan 8.270 nan 0.000 0.451 96 V N -3.218 116.618 119.914 -0.130 0.000 3.113 96 V HA 0.943 5.056 4.120 -0.012 0.000 0.316 96 V C 0.168 176.113 176.094 -0.248 0.000 1.125 96 V CA -0.636 61.585 62.300 -0.132 0.000 1.026 96 V CB 2.342 33.982 31.823 -0.305 0.000 1.080 96 V HN 0.265 nan 8.190 nan 0.000 0.444 97 A N 2.353 125.128 122.820 -0.076 0.000 2.294 97 A HA 0.726 5.039 4.320 -0.012 0.000 0.316 97 A C -1.524 175.980 177.584 -0.134 0.000 1.359 97 A CA -1.558 50.404 52.037 -0.124 0.000 0.956 97 A CB 0.438 19.437 19.000 -0.002 0.000 1.155 97 A HN 0.780 nan 8.150 nan 0.000 0.544 98 P HA -0.248 nan 4.420 nan 0.000 0.216 98 P C 1.355 178.477 177.300 -0.298 0.000 1.150 98 P CA 1.616 64.347 63.100 -0.615 0.000 0.843 98 P CB 0.197 31.320 31.700 -0.961 0.000 0.787 99 E N 0.163 120.262 120.200 -0.168 0.000 2.396 99 E HA -0.218 4.125 4.350 -0.012 0.000 0.200 99 E C 1.348 177.870 176.600 -0.130 0.000 1.023 99 E CA 1.257 57.592 56.400 -0.109 0.000 0.857 99 E CB -0.555 29.116 29.700 -0.048 0.000 0.775 99 E HN 0.285 nan 8.360 nan 0.000 0.525 100 E N -0.017 120.086 120.200 -0.162 0.000 2.415 100 E HA 0.058 4.401 4.350 -0.012 0.000 0.197 100 E C -0.256 176.043 176.600 -0.501 0.000 1.007 100 E CA 0.231 56.435 56.400 -0.327 0.000 0.890 100 E CB 0.352 29.801 29.700 -0.419 0.000 0.891 100 E HN 0.296 nan 8.360 nan 0.000 0.496 101 H N 0.019 118.980 119.070 -0.182 0.000 2.658 101 H HA 0.292 4.841 4.556 -0.011 0.000 0.337 101 H C -2.432 172.733 175.328 -0.272 0.000 1.009 101 H CA -2.544 53.395 56.048 -0.182 0.000 1.231 101 H CB 1.390 31.080 29.762 -0.119 0.000 1.508 101 H HN -0.057 nan 8.280 nan 0.000 0.517 102 P HA -0.012 nan 4.420 nan 0.000 0.265 102 P C -0.298 176.791 177.300 -0.351 0.000 1.193 102 P CA 0.369 63.093 63.100 -0.626 0.000 0.765 102 P CB 0.580 31.485 31.700 -1.324 0.000 0.823 103 T N 4.277 118.736 114.554 -0.158 0.000 2.864 103 T HA 0.360 4.703 4.350 -0.012 0.000 0.299 103 T C -0.291 174.612 174.700 0.338 0.000 1.011 103 T CA -0.485 61.667 62.100 0.086 0.000 0.975 103 T CB 0.242 69.106 68.868 -0.006 0.000 0.962 103 T HN 0.252 nan 8.240 nan 0.000 0.448 104 L N 5.752 127.213 121.223 0.398 0.000 2.278 104 L HA 0.584 4.917 4.340 -0.012 0.000 0.287 104 L C -1.025 175.927 176.870 0.137 0.000 1.072 104 L CA -0.497 54.536 54.840 0.322 0.000 0.819 104 L CB 0.209 42.370 42.059 0.170 0.000 1.176 104 L HN 0.551 nan 8.230 nan 0.000 0.435 105 L N 3.811 125.112 121.223 0.129 0.000 2.334 105 L HA 0.643 4.976 4.340 -0.012 0.000 0.270 105 L C 0.300 177.231 176.870 0.100 0.000 1.018 105 L CA -0.685 54.206 54.840 0.084 0.000 0.811 105 L CB 2.091 44.178 42.059 0.046 0.000 1.271 105 L HN 0.594 nan 8.230 nan 0.000 0.443 106 T N -1.837 112.778 114.554 0.103 0.000 2.940 106 T HA 0.682 5.025 4.350 -0.012 0.000 0.288 106 T C -0.729 174.030 174.700 0.099 0.000 1.033 106 T CA -0.768 61.383 62.100 0.085 0.000 1.033 106 T CB 2.002 70.909 68.868 0.064 0.000 1.079 106 T HN 0.752 nan 8.240 nan 0.000 0.496 107 E N 0.785 121.029 120.200 0.072 0.000 2.393 107 E HA 0.667 5.010 4.350 -0.012 0.000 0.273 107 E C -0.684 175.931 176.600 0.025 0.000 0.918 107 E CA -1.631 54.813 56.400 0.072 0.000 0.773 107 E CB 1.775 31.525 29.700 0.084 0.000 1.275 107 E HN 0.862 nan 8.360 nan 0.000 0.451 108 A N 2.108 124.939 122.820 0.017 0.000 2.425 108 A HA 0.399 4.712 4.320 -0.012 0.000 0.242 108 A C -2.207 175.306 177.584 -0.118 0.000 1.077 108 A CA -1.108 50.893 52.037 -0.059 0.000 0.781 108 A CB -0.507 18.497 19.000 0.007 0.000 1.020 108 A HN 0.491 nan 8.150 nan 0.000 0.494 109 P HA 0.242 nan 4.420 nan 0.000 0.266 109 P C 0.092 177.318 177.300 -0.124 0.000 1.195 109 P CA 0.289 63.249 63.100 -0.233 0.000 0.768 109 P CB 0.162 31.622 31.700 -0.401 0.000 0.838 110 L N -1.646 119.563 121.223 -0.023 0.000 4.232 110 L HA -0.281 4.052 4.340 -0.012 0.000 0.415 110 L C 0.510 177.413 176.870 0.055 0.000 1.168 110 L CA -0.035 54.823 54.840 0.030 0.000 0.966 110 L CB -2.143 39.943 42.059 0.044 0.000 2.052 110 L HN 0.478 nan 8.230 nan 0.000 0.887 111 N N 1.960 120.694 118.700 0.057 0.000 2.411 111 N HA 0.189 4.922 4.740 -0.012 0.000 0.261 111 N C -2.058 173.520 175.510 0.113 0.000 1.248 111 N CA -0.869 52.236 53.050 0.093 0.000 0.885 111 N CB 0.616 39.164 38.487 0.101 0.000 1.062 111 N HN -0.036 nan 8.380 nan 0.000 0.471 112 P HA -0.038 nan 4.420 nan 0.000 0.263 112 P C 0.286 177.677 177.300 0.152 0.000 1.175 112 P CA 0.024 63.199 63.100 0.126 0.000 0.761 112 P CB 0.523 32.309 31.700 0.143 0.000 0.794 113 K N 3.417 123.893 120.400 0.126 0.000 2.113 113 K HA -0.170 4.143 4.320 -0.012 0.000 0.208 113 K C 1.955 178.708 176.600 0.255 0.000 1.047 113 K CA 2.134 58.537 56.287 0.193 0.000 0.928 113 K CB -1.062 31.432 32.500 -0.010 0.000 0.716 113 K HN 0.509 nan 8.250 nan 0.000 0.446 114 A N 0.720 123.636 122.820 0.159 0.000 2.015 114 A HA -0.149 4.164 4.320 -0.012 0.000 0.219 114 A C 1.733 179.387 177.584 0.116 0.000 1.163 114 A CA 1.683 53.793 52.037 0.121 0.000 0.646 114 A CB -0.484 18.566 19.000 0.083 0.000 0.806 114 A HN 0.296 nan 8.150 nan 0.000 0.448 115 N N -0.023 118.807 118.700 0.216 0.000 2.171 115 N HA -0.091 4.642 4.740 -0.012 0.000 0.184 115 N C 1.813 177.504 175.510 0.302 0.000 1.021 115 N CA 1.345 54.616 53.050 0.368 0.000 0.854 115 N CB -0.331 38.436 38.487 0.468 0.000 0.994 115 N HN 0.533 nan 8.380 nan 0.000 0.426 116 R N 0.886 121.517 120.500 0.219 0.000 2.081 116 R HA -0.068 4.265 4.340 -0.012 0.000 0.235 116 R C 1.796 178.131 176.300 0.059 0.000 1.131 116 R CA 1.217 57.401 56.100 0.139 0.000 0.960 116 R CB -0.338 30.016 30.300 0.090 0.000 0.856 116 R HN 0.454 nan 8.270 nan 0.000 0.436 117 E N 0.629 120.849 120.200 0.033 0.000 2.077 117 E HA -0.152 4.191 4.350 -0.012 0.000 0.193 117 E C 2.027 178.628 176.600 0.002 0.000 0.989 117 E CA 0.693 57.096 56.400 0.004 0.000 0.800 117 E CB 0.030 29.752 29.700 0.037 0.000 0.746 117 E HN 0.070 nan 8.360 nan 0.000 0.452 118 K N 0.897 121.237 120.400 -0.100 0.000 2.057 118 K HA -0.087 4.226 4.320 -0.012 0.000 0.207 118 K C 2.053 178.581 176.600 -0.119 0.000 1.049 118 K CA 1.010 57.108 56.287 -0.315 0.000 0.931 118 K CB -0.298 31.613 32.500 -0.980 0.000 0.714 118 K HN 0.165 nan 8.250 nan 0.000 0.440 119 M N 0.325 119.991 119.600 0.110 0.000 2.080 119 M HA -0.199 4.274 4.480 -0.012 0.000 0.260 119 M C 1.797 178.136 176.300 0.065 0.000 1.068 119 M CA 1.875 57.354 55.300 0.299 0.000 1.109 119 M CB -0.214 32.605 32.600 0.365 0.000 1.342 119 M HN 0.078 nan 8.290 nan 0.000 0.405 120 T N -0.190 114.395 114.554 0.051 0.000 2.708 120 T HA -0.242 4.101 4.350 -0.012 0.000 0.266 120 T C 1.603 176.320 174.700 0.028 0.000 1.037 120 T CA 1.703 63.829 62.100 0.044 0.000 1.146 120 T CB -0.293 68.667 68.868 0.154 0.000 0.865 120 T HN 0.515 nan 8.240 nan 0.000 0.435 121 Q N 0.252 120.107 119.800 0.091 0.000 2.030 121 Q HA -0.091 4.242 4.340 -0.012 0.000 0.204 121 Q C 2.328 178.346 176.000 0.029 0.000 0.986 121 Q CA 1.479 57.345 55.803 0.105 0.000 0.843 121 Q CB -0.299 28.516 28.738 0.129 0.000 0.904 121 Q HN 0.519 nan 8.270 nan 0.000 0.420 122 I N 0.202 120.809 120.570 0.061 0.000 2.163 122 I HA -0.326 3.837 4.170 -0.012 0.000 0.243 122 I C 2.424 178.595 176.117 0.091 0.000 1.085 122 I CA 0.900 62.273 61.300 0.123 0.000 1.347 122 I CB -0.246 37.963 38.000 0.348 0.000 1.044 122 I HN 0.383 nan 8.210 nan 0.000 0.408 123 M N -0.337 119.243 119.600 -0.033 0.000 2.080 123 M HA -0.212 4.261 4.480 -0.012 0.000 0.260 123 M C 2.361 178.512 176.300 -0.249 0.000 1.068 123 M CA 2.091 57.299 55.300 -0.153 0.000 1.109 123 M CB -1.099 31.230 32.600 -0.452 0.000 1.342 123 M HN 0.147 nan 8.290 nan 0.000 0.405 124 F N 0.218 120.024 119.950 -0.241 0.000 2.234 124 F HA -0.056 4.464 4.527 -0.011 0.000 0.296 124 F C 2.376 178.062 175.800 -0.190 0.000 1.089 124 F CA 1.011 58.807 58.000 -0.339 0.000 1.343 124 F CB -0.437 38.029 39.000 -0.890 0.000 1.040 124 F HN 0.262 nan 8.300 nan 0.000 0.498 125 E N -1.251 118.964 120.200 0.026 0.000 2.216 125 E HA -0.021 4.322 4.350 -0.012 0.000 0.192 125 E C 1.853 178.445 176.600 -0.014 0.000 0.973 125 E CA 1.138 57.568 56.400 0.049 0.000 0.851 125 E CB 0.023 29.776 29.700 0.089 0.000 0.804 125 E HN 0.232 nan 8.360 nan 0.000 0.477 126 T N 0.023 114.526 114.554 -0.086 0.000 2.925 126 T HA 0.052 4.395 4.350 -0.012 0.000 0.245 126 T C 1.237 175.735 174.700 -0.337 0.000 1.025 126 T CA 0.606 62.544 62.100 -0.270 0.000 1.149 126 T CB -0.080 68.516 68.868 -0.454 0.000 0.866 126 T HN 0.056 nan 8.240 nan 0.000 0.437 127 F N 1.290 121.267 119.950 0.045 0.000 2.746 127 F HA 0.359 4.879 4.527 -0.013 0.000 0.297 127 F C 1.326 177.058 175.800 -0.113 0.000 1.113 127 F CA -0.299 57.687 58.000 -0.025 0.000 1.367 127 F CB -0.245 38.708 39.000 -0.079 0.000 1.111 127 F HN 0.166 nan 8.300 nan 0.000 0.590 128 N N 1.389 120.119 118.700 0.051 0.000 2.725 128 N HA -0.192 4.541 4.740 -0.012 0.000 0.249 128 N C -0.096 175.405 175.510 -0.015 0.000 1.103 128 N CA 0.105 53.176 53.050 0.035 0.000 0.707 128 N CB -0.846 37.663 38.487 0.037 0.000 1.043 128 N HN 0.152 nan 8.380 nan 0.000 0.553 129 V N -1.491 118.356 119.914 -0.112 0.000 2.814 129 V HA 0.116 4.229 4.120 -0.012 0.000 0.307 129 V C -0.680 175.379 176.094 -0.059 0.000 1.089 129 V CA -0.318 61.863 62.300 -0.197 0.000 1.212 129 V CB 0.810 32.416 31.823 -0.363 0.000 0.912 129 V HN 0.073 nan 8.190 nan 0.000 0.497 130 P HA 0.188 nan 4.420 nan 0.000 0.222 130 P C 0.337 177.683 177.300 0.077 0.000 1.153 130 P CA 1.724 64.818 63.100 -0.009 0.000 0.798 130 P CB 0.299 31.933 31.700 -0.111 0.000 0.796 131 A N -0.769 122.023 122.820 -0.047 0.000 2.612 131 A HA 0.774 5.087 4.320 -0.012 0.000 0.293 131 A C -0.982 176.562 177.584 -0.066 0.000 1.075 131 A CA -0.604 51.454 52.037 0.036 0.000 0.680 131 A CB 1.159 20.027 19.000 -0.220 0.000 1.279 131 A HN 0.104 nan 8.150 nan 0.000 0.411 132 M N -0.166 119.586 119.600 0.253 0.000 2.644 132 M HA 0.869 5.341 4.480 -0.012 0.000 0.273 132 M C -1.529 175.145 176.300 0.623 0.000 1.253 132 M CA -0.511 54.982 55.300 0.322 0.000 0.852 132 M CB 1.669 34.160 32.600 -0.181 0.000 1.708 132 M HN 1.018 nan 8.290 nan 0.000 0.471 133 Y N 0.109 120.634 120.300 0.375 0.000 2.544 133 Y HA 0.787 5.330 4.550 -0.012 0.000 0.342 133 Y C -2.065 173.923 175.900 0.146 0.000 1.062 133 Y CA -0.829 57.405 58.100 0.224 0.000 1.023 133 Y CB 2.234 40.782 38.460 0.148 0.000 1.308 133 Y HN 0.730 nan 8.280 nan 0.000 0.457 134 V N 4.577 124.357 119.914 -0.223 0.000 2.444 134 V HA 0.866 4.979 4.120 -0.012 0.000 0.294 134 V C -0.411 175.625 176.094 -0.096 0.000 1.022 134 V CA -0.461 61.794 62.300 -0.075 0.000 0.850 134 V CB 1.031 32.821 31.823 -0.053 0.000 0.992 134 V HN 0.872 nan 8.190 nan 0.000 0.426 135 A N 5.186 128.074 122.820 0.112 0.000 2.337 135 A HA 0.889 5.202 4.320 -0.012 0.000 0.331 135 A C -0.516 177.112 177.584 0.073 0.000 1.137 135 A CA -0.763 51.368 52.037 0.156 0.000 0.807 135 A CB 0.906 20.047 19.000 0.234 0.000 1.250 135 A HN 0.782 nan 8.150 nan 0.000 0.468 136 I N 1.797 122.399 120.570 0.053 0.000 2.471 136 I HA 0.016 4.179 4.170 -0.012 0.000 0.286 136 I C 1.360 177.454 176.117 -0.038 0.000 1.079 136 I CA 0.062 61.364 61.300 0.003 0.000 1.398 136 I CB 1.103 39.102 38.000 -0.002 0.000 1.403 136 I HN 0.894 nan 8.210 nan 0.000 0.530 137 Q N 4.644 124.423 119.800 -0.034 0.000 2.030 137 Q HA -0.233 4.100 4.340 -0.012 0.000 0.204 137 Q C 2.284 178.248 176.000 -0.061 0.000 0.986 137 Q CA 2.150 57.935 55.803 -0.030 0.000 0.843 137 Q CB -0.184 28.550 28.738 -0.006 0.000 0.904 137 Q HN 0.910 nan 8.270 nan 0.000 0.420 138 A N 0.234 123.006 122.820 -0.080 0.000 1.933 138 A HA -0.154 4.159 4.320 -0.012 0.000 0.218 138 A C 2.338 179.830 177.584 -0.153 0.000 1.175 138 A CA 1.479 53.463 52.037 -0.088 0.000 0.628 138 A CB -0.698 18.253 19.000 -0.081 0.000 0.814 138 A HN 0.228 nan 8.150 nan 0.000 0.444 139 V N 0.140 119.926 119.914 -0.213 0.000 2.358 139 V HA -0.250 3.863 4.120 -0.012 0.000 0.246 139 V C 2.535 178.251 176.094 -0.630 0.000 1.047 139 V CA 1.831 63.875 62.300 -0.426 0.000 1.035 139 V CB -0.842 30.738 31.823 -0.406 0.000 0.658 139 V HN 0.573 nan 8.190 nan 0.000 0.452 140 L N -0.164 120.841 121.223 -0.363 0.000 2.042 140 L HA -0.203 4.130 4.340 -0.012 0.000 0.210 140 L C 2.669 179.470 176.870 -0.114 0.000 1.076 140 L CA 1.753 56.468 54.840 -0.209 0.000 0.749 140 L CB -0.684 41.323 42.059 -0.088 0.000 0.893 140 L HN 0.305 nan 8.230 nan 0.000 0.432 141 S N -0.118 115.524 115.700 -0.096 0.000 2.368 141 S HA -0.180 4.283 4.470 -0.012 0.000 0.225 141 S C 1.851 176.431 174.600 -0.034 0.000 1.030 141 S CA 1.264 59.444 58.200 -0.033 0.000 0.999 141 S CB -0.271 62.918 63.200 -0.019 0.000 0.844 141 S HN 0.239 nan 8.310 nan 0.000 0.459 142 L N 0.817 121.980 121.223 -0.100 0.000 2.017 142 L HA -0.088 4.245 4.340 -0.012 0.000 0.208 142 L C 1.887 178.788 176.870 0.051 0.000 1.073 142 L CA 1.736 56.541 54.840 -0.058 0.000 0.745 142 L CB -0.705 41.281 42.059 -0.121 0.000 0.894 142 L HN 0.435 nan 8.230 nan 0.000 0.432 143 Y N -0.858 119.408 120.300 -0.056 0.000 2.128 143 Y HA -0.320 4.224 4.550 -0.010 0.000 0.284 143 Y C 2.520 178.389 175.900 -0.052 0.000 1.154 143 Y CA 0.422 58.479 58.100 -0.071 0.000 1.149 143 Y CB -0.510 37.891 38.460 -0.099 0.000 0.976 143 Y HN 0.366 nan 8.280 nan 0.000 0.505 144 A N 0.012 122.909 122.820 0.128 0.000 2.024 144 A HA -0.221 4.092 4.320 -0.012 0.000 0.220 144 A C 2.209 179.830 177.584 0.061 0.000 1.164 144 A CA 1.868 53.950 52.037 0.076 0.000 0.643 144 A CB -0.851 18.191 19.000 0.071 0.000 0.806 144 A HN 0.488 nan 8.150 nan 0.000 0.451 145 S N -1.459 114.276 115.700 0.059 0.000 2.603 145 S HA 0.365 4.828 4.470 -0.012 0.000 0.220 145 S C 1.231 175.855 174.600 0.040 0.000 0.967 145 S CA 0.943 59.170 58.200 0.045 0.000 0.920 145 S CB -0.632 62.591 63.200 0.038 0.000 0.773 145 S HN 1.972 nan 8.310 nan 0.000 0.529 146 G N 0.933 109.760 108.800 0.044 0.000 2.256 146 G HA2 -0.242 3.711 3.960 -0.012 0.000 0.272 146 G HA3 -0.242 3.711 3.960 -0.012 0.000 0.272 146 G C -0.123 174.791 174.900 0.023 0.000 1.076 146 G CA 0.036 45.150 45.100 0.023 0.000 0.882 146 G HN 0.654 nan 8.290 nan 0.000 0.497 147 R N -1.474 119.057 120.500 0.052 0.000 2.795 147 R HA 0.699 5.032 4.340 -0.012 0.000 0.275 147 R C 1.367 177.715 176.300 0.080 0.000 0.981 147 R CA -0.129 55.998 56.100 0.044 0.000 0.917 147 R CB 1.282 31.605 30.300 0.039 0.000 1.202 147 R HN 0.305 nan 8.270 nan 0.000 0.469 148 T N -3.285 111.286 114.554 0.028 0.000 2.971 148 T HA 0.171 4.514 4.350 -0.012 0.000 0.252 148 T C 0.427 175.116 174.700 -0.018 0.000 1.022 148 T CA 0.171 62.286 62.100 0.026 0.000 0.980 148 T CB 0.541 69.371 68.868 -0.062 0.000 1.044 148 T HN 0.372 nan 8.240 nan 0.000 0.501 149 T N 1.040 115.585 114.554 -0.015 0.000 2.848 149 T HA 0.731 5.074 4.350 -0.012 0.000 0.285 149 T C -0.198 174.523 174.700 0.034 0.000 0.995 149 T CA -0.130 61.976 62.100 0.009 0.000 0.970 149 T CB 1.585 70.457 68.868 0.006 0.000 0.976 149 T HN 0.744 nan 8.240 nan 0.000 0.441 150 G N 1.479 110.302 108.800 0.039 0.000 2.320 150 G HA2 0.434 4.386 3.960 -0.012 0.000 0.297 150 G HA3 0.434 4.386 3.960 -0.012 0.000 0.297 150 G C -2.129 172.772 174.900 0.002 0.000 1.344 150 G CA -0.833 44.281 45.100 0.024 0.000 0.851 150 G HN 0.845 nan 8.290 nan 0.000 0.567 151 I N 0.707 121.270 120.570 -0.011 0.000 2.389 151 I HA 0.649 4.812 4.170 -0.012 0.000 0.288 151 I C -0.569 175.539 176.117 -0.016 0.000 0.999 151 I CA -1.029 60.254 61.300 -0.028 0.000 1.129 151 I CB 1.551 39.515 38.000 -0.061 0.000 1.288 151 I HN 0.334 nan 8.210 nan 0.000 0.444 152 V N 8.016 127.918 119.914 -0.020 0.000 2.465 152 V HA 0.250 4.363 4.120 -0.012 0.000 0.279 152 V C -0.133 175.962 176.094 0.002 0.000 1.045 152 V CA -0.590 61.704 62.300 -0.011 0.000 0.938 152 V CB 1.468 33.275 31.823 -0.026 0.000 0.986 152 V HN 0.553 nan 8.190 nan 0.000 0.467 153 L N 4.825 126.055 121.223 0.011 0.000 2.272 153 L HA 0.545 4.878 4.340 -0.012 0.000 0.284 153 L C -0.467 176.415 176.870 0.021 0.000 1.045 153 L CA 0.201 55.049 54.840 0.014 0.000 0.842 153 L CB 0.825 42.890 42.059 0.011 0.000 1.224 153 L HN 0.616 nan 8.230 nan 0.000 0.430 154 D N 2.664 123.086 120.400 0.037 0.000 2.349 154 D HA 0.392 5.025 4.640 -0.012 0.000 0.232 154 D C -1.187 175.142 176.300 0.048 0.000 1.071 154 D CA 0.164 54.192 54.000 0.046 0.000 0.832 154 D CB 1.500 42.335 40.800 0.059 0.000 1.086 154 D HN 0.389 nan 8.370 nan 0.000 0.504 155 S N 2.359 118.075 115.700 0.026 0.000 2.707 155 S HA 0.731 5.194 4.470 -0.012 0.000 0.303 155 S C 0.154 174.760 174.600 0.010 0.000 1.132 155 S CA -0.483 57.724 58.200 0.011 0.000 1.046 155 S CB 0.825 64.023 63.200 -0.003 0.000 1.004 155 S HN 0.498 nan 8.310 nan 0.000 0.483 156 G N 2.594 111.401 108.800 0.011 0.000 3.194 156 G HA2 0.259 4.212 3.960 -0.012 0.000 0.160 156 G HA3 0.259 4.212 3.960 -0.012 0.000 0.160 156 G C 0.202 175.093 174.900 -0.015 0.000 1.267 156 G CA -0.053 45.047 45.100 -0.000 0.000 0.962 156 G HN 0.617 nan 8.290 nan 0.000 0.612 157 D N -1.494 118.889 120.400 -0.028 0.000 2.240 157 D HA 0.135 4.768 4.640 -0.012 0.000 0.206 157 D C 2.150 178.403 176.300 -0.078 0.000 0.963 157 D CA 1.428 55.397 54.000 -0.051 0.000 0.863 157 D CB 0.054 40.820 40.800 -0.058 0.000 0.973 157 D HN 0.358 nan 8.370 nan 0.000 0.501 158 G N -0.664 108.091 108.800 -0.076 0.000 2.781 158 G HA2 0.315 4.268 3.960 -0.012 0.000 0.208 158 G HA3 0.315 4.268 3.960 -0.012 0.000 0.208 158 G C -0.104 174.813 174.900 0.028 0.000 1.099 158 G CA 0.153 45.187 45.100 -0.111 0.000 0.776 158 G HN 0.193 nan 8.290 nan 0.000 0.532 159 V N -0.005 119.923 119.914 0.024 0.000 3.087 159 V HA 0.714 4.827 4.120 -0.012 0.000 0.306 159 V C -1.476 174.583 176.094 -0.060 0.000 1.187 159 V CA -0.422 61.877 62.300 -0.001 0.000 0.999 159 V CB 2.456 34.293 31.823 0.022 0.000 1.049 159 V HN 0.023 nan 8.190 nan 0.000 0.431 160 T N 3.821 118.270 114.554 -0.175 0.000 2.841 160 T HA 0.672 5.015 4.350 -0.012 0.000 0.285 160 T C -1.313 173.205 174.700 -0.303 0.000 0.991 160 T CA -0.213 61.796 62.100 -0.150 0.000 0.966 160 T CB 0.882 69.675 68.868 -0.124 0.000 0.962 160 T HN 0.793 nan 8.240 nan 0.000 0.438 161 H N 1.499 120.549 119.070 -0.032 0.000 2.622 161 H HA 0.494 5.046 4.556 -0.007 0.000 0.363 161 H C -0.377 174.924 175.328 -0.044 0.000 1.151 161 H CA -0.713 55.313 56.048 -0.037 0.000 1.184 161 H CB 1.243 30.990 29.762 -0.026 0.000 1.643 161 H HN 0.464 nan 8.280 nan 0.000 0.531 162 N N 0.987 119.732 118.700 0.076 0.000 2.424 162 N HA 0.409 5.142 4.740 -0.012 0.000 0.271 162 N C -1.467 174.050 175.510 0.012 0.000 0.985 162 N CA -0.451 52.610 53.050 0.019 0.000 0.921 162 N CB 1.608 40.080 38.487 -0.026 0.000 1.149 162 N HN 0.157 nan 8.380 nan 0.000 0.492 163 V N 3.931 123.841 119.914 -0.007 0.000 2.340 163 V HA 0.405 4.518 4.120 -0.012 0.000 0.277 163 V C -2.258 173.810 176.094 -0.044 0.000 1.017 163 V CA -1.713 60.568 62.300 -0.032 0.000 0.820 163 V CB 1.089 32.886 31.823 -0.043 0.000 1.028 163 V HN 0.573 nan 8.190 nan 0.000 0.436 164 P HA 0.491 nan 4.420 nan 0.000 0.280 164 P C -0.736 176.559 177.300 -0.008 0.000 1.244 164 P CA -0.030 63.041 63.100 -0.048 0.000 0.784 164 P CB 1.361 33.009 31.700 -0.086 0.000 0.913 165 I N 3.367 123.951 120.570 0.023 0.000 2.569 165 I HA 0.368 4.531 4.170 -0.012 0.000 0.290 165 I C -0.915 175.283 176.117 0.136 0.000 1.088 165 I CA -0.922 60.410 61.300 0.053 0.000 1.047 165 I CB 2.244 40.230 38.000 -0.023 0.000 1.237 165 I HN 0.302 nan 8.210 nan 0.000 0.421 166 Y N 5.121 125.437 120.300 0.026 0.000 2.361 166 Y HA 0.313 4.855 4.550 -0.012 0.000 0.337 166 Y C 0.250 176.184 175.900 0.057 0.000 0.965 166 Y CA -0.475 57.647 58.100 0.038 0.000 1.091 166 Y CB 1.272 39.759 38.460 0.045 0.000 1.182 166 Y HN 0.696 nan 8.280 nan 0.000 0.450 167 E N 4.358 124.278 120.200 -0.467 0.000 2.328 167 E HA -0.297 4.046 4.350 -0.012 0.000 0.233 167 E C 0.961 177.461 176.600 -0.167 0.000 1.219 167 E CA 1.046 57.224 56.400 -0.370 0.000 0.717 167 E CB -1.361 28.033 29.700 -0.511 0.000 1.210 167 E HN 1.232 nan 8.360 nan 0.000 0.381 168 G N -1.259 107.444 108.800 -0.163 0.000 2.213 168 G HA2 -0.320 3.633 3.960 -0.012 0.000 0.236 168 G HA3 -0.320 3.633 3.960 -0.012 0.000 0.236 168 G C -0.244 174.297 174.900 -0.599 0.000 0.991 168 G CA 0.234 45.153 45.100 -0.302 0.000 0.629 168 G HN 0.295 nan 8.290 nan 0.000 0.517 169 Y N 0.881 121.196 120.300 0.025 0.000 2.391 169 Y HA 0.699 5.241 4.550 -0.012 0.000 0.341 169 Y C 0.635 176.551 175.900 0.027 0.000 0.965 169 Y CA -0.558 57.545 58.100 0.005 0.000 1.067 169 Y CB 1.923 40.350 38.460 -0.055 0.000 1.199 169 Y HN 0.461 nan 8.280 nan 0.000 0.450 170 A N 3.472 126.387 122.820 0.158 0.000 2.483 170 A HA 0.421 4.734 4.320 -0.012 0.000 0.238 170 A C -0.603 177.051 177.584 0.118 0.000 1.070 170 A CA -0.195 51.896 52.037 0.091 0.000 0.770 170 A CB 0.008 19.038 19.000 0.051 0.000 1.008 170 A HN 0.801 nan 8.150 nan 0.000 0.497 171 L N 3.441 124.705 121.223 0.067 0.000 2.287 171 L HA 0.276 4.609 4.340 -0.012 0.000 0.280 171 L C -1.797 175.077 176.870 0.006 0.000 1.055 171 L CA -1.529 53.358 54.840 0.079 0.000 0.863 171 L CB 1.434 43.524 42.059 0.052 0.000 1.245 171 L HN 0.512 nan 8.230 nan 0.000 0.432 172 P HA -0.206 nan 4.420 nan 0.000 0.216 172 P C 1.464 178.780 177.300 0.027 0.000 1.150 172 P CA 1.296 64.431 63.100 0.059 0.000 0.837 172 P CB -0.063 31.697 31.700 0.099 0.000 0.786 173 H N -0.674 118.401 119.070 0.009 0.000 2.456 173 H HA 0.108 4.658 4.556 -0.011 0.000 0.296 173 H C 1.297 176.618 175.328 -0.012 0.000 1.079 173 H CA 1.611 57.657 56.048 -0.003 0.000 1.322 173 H CB -0.707 29.048 29.762 -0.010 0.000 1.388 173 H HN 0.068 nan 8.280 nan 0.000 0.538 174 A N 1.283 123.675 122.820 -0.713 0.000 2.348 174 A HA 0.284 4.597 4.320 -0.012 0.000 0.224 174 A C 1.139 178.582 177.584 -0.235 0.000 1.227 174 A CA -0.510 51.211 52.037 -0.526 0.000 0.885 174 A CB -0.114 18.494 19.000 -0.653 0.000 0.933 174 A HN 0.245 nan 8.150 nan 0.000 0.506 175 I N 2.043 122.522 120.570 -0.151 0.000 2.618 175 I HA 0.057 4.220 4.170 -0.012 0.000 0.284 175 I C -0.083 176.021 176.117 -0.021 0.000 1.146 175 I CA 0.404 61.671 61.300 -0.055 0.000 1.425 175 I CB 0.677 38.668 38.000 -0.015 0.000 1.383 175 I HN 0.221 nan 8.210 nan 0.000 0.562 176 M N 7.057 126.657 119.600 -0.000 0.000 2.294 176 M HA 0.430 4.903 4.480 -0.012 0.000 0.335 176 M C -0.337 175.970 176.300 0.011 0.000 1.079 176 M CA -0.410 54.883 55.300 -0.012 0.000 0.982 176 M CB 1.702 34.272 32.600 -0.050 0.000 1.651 176 M HN 0.529 nan 8.290 nan 0.000 0.437 177 R N 2.978 123.452 120.500 -0.044 0.000 2.460 177 R HA 0.684 5.017 4.340 -0.012 0.000 0.303 177 R C -1.799 174.372 176.300 -0.215 0.000 0.968 177 R CA -0.515 55.460 56.100 -0.207 0.000 0.889 177 R CB 1.481 31.696 30.300 -0.141 0.000 1.123 177 R HN 0.788 nan 8.270 nan 0.000 0.455 178 L N 4.322 125.376 121.223 -0.282 0.000 2.406 178 L HA 0.285 4.618 4.340 -0.012 0.000 0.270 178 L C -0.772 175.975 176.870 -0.206 0.000 0.982 178 L CA -0.547 54.169 54.840 -0.206 0.000 0.843 178 L CB 1.925 43.881 42.059 -0.173 0.000 1.225 178 L HN 0.664 nan 8.230 nan 0.000 0.412 179 D N 4.385 124.667 120.400 -0.197 0.000 2.841 179 D HA 0.140 4.773 4.640 -0.012 0.000 0.244 179 D C -0.263 175.990 176.300 -0.077 0.000 1.228 179 D CA 0.352 54.243 54.000 -0.181 0.000 0.872 179 D CB -0.079 40.495 40.800 -0.377 0.000 1.082 179 D HN 0.117 nan 8.370 nan 0.000 0.457 180 L N -0.135 121.037 121.223 -0.084 0.000 2.372 180 L HA 0.711 5.044 4.340 -0.012 0.000 0.274 180 L C -0.858 175.976 176.870 -0.061 0.000 0.988 180 L CA -0.589 54.208 54.840 -0.070 0.000 0.833 180 L CB 1.403 43.397 42.059 -0.108 0.000 1.236 180 L HN -0.038 nan 8.230 nan 0.000 0.410 181 A N 3.248 126.049 122.820 -0.031 0.000 3.136 181 A HA 0.682 4.995 4.320 -0.012 0.000 0.299 181 A C 0.885 178.468 177.584 -0.001 0.000 1.197 181 A CA -0.065 51.960 52.037 -0.020 0.000 0.640 181 A CB -0.147 18.842 19.000 -0.018 0.000 1.440 181 A HN 0.907 nan 8.150 nan 0.000 0.614 182 G N -0.400 108.403 108.800 0.005 0.000 2.469 182 G HA2 -0.217 3.736 3.960 -0.012 0.000 0.219 182 G HA3 -0.217 3.736 3.960 -0.012 0.000 0.219 182 G C 1.437 176.338 174.900 0.000 0.000 1.150 182 G CA 1.498 46.610 45.100 0.019 0.000 0.763 182 G HN 0.712 nan 8.290 nan 0.000 0.561 183 R N 0.134 120.610 120.500 -0.039 0.000 2.092 183 R HA -0.051 4.282 4.340 -0.012 0.000 0.231 183 R C 2.083 178.367 176.300 -0.026 0.000 1.119 183 R CA 1.407 57.471 56.100 -0.060 0.000 0.970 183 R CB -0.147 30.071 30.300 -0.137 0.000 0.864 183 R HN 0.261 nan 8.270 nan 0.000 0.440 184 D N 0.371 120.763 120.400 -0.013 0.000 2.144 184 D HA -0.161 4.472 4.640 -0.012 0.000 0.199 184 D C 1.806 178.137 176.300 0.052 0.000 0.984 184 D CA 0.913 54.918 54.000 0.010 0.000 0.834 184 D CB 0.035 40.830 40.800 -0.009 0.000 0.955 184 D HN 0.141 nan 8.370 nan 0.000 0.465 185 L N 1.005 122.262 121.223 0.056 0.000 2.056 185 L HA -0.101 4.232 4.340 -0.012 0.000 0.207 185 L C 2.554 179.490 176.870 0.110 0.000 1.078 185 L CA 1.463 56.369 54.840 0.110 0.000 0.749 185 L CB -1.252 40.880 42.059 0.122 0.000 0.901 185 L HN -0.013 nan 8.230 nan 0.000 0.433 186 T N -0.710 113.876 114.554 0.054 0.000 2.708 186 T HA -0.176 4.166 4.350 -0.012 0.000 0.266 186 T C 1.473 176.178 174.700 0.008 0.000 1.037 186 T CA 1.566 63.670 62.100 0.007 0.000 1.146 186 T CB -0.231 68.626 68.868 -0.019 0.000 0.865 186 T HN 0.290 nan 8.240 nan 0.000 0.435 187 D N -0.001 120.420 120.400 0.035 0.000 2.123 187 D HA -0.089 4.544 4.640 -0.012 0.000 0.196 187 D C 1.699 178.060 176.300 0.102 0.000 0.992 187 D CA 0.964 54.995 54.000 0.053 0.000 0.833 187 D CB -0.429 40.402 40.800 0.051 0.000 0.954 187 D HN 0.404 nan 8.370 nan 0.000 0.455 188 Y N 0.966 121.262 120.300 -0.005 0.000 2.200 188 Y HA -0.119 4.412 4.550 -0.032 0.000 0.290 188 Y C 2.084 177.982 175.900 -0.004 0.000 1.137 188 Y CA 0.754 58.856 58.100 0.004 0.000 1.163 188 Y CB -0.480 37.990 38.460 0.016 0.000 0.988 188 Y HN -0.076 nan 8.280 nan 0.000 0.518 189 L N -0.003 121.173 121.223 -0.079 0.000 2.083 189 L HA -0.224 4.109 4.340 -0.012 0.000 0.209 189 L C 2.207 178.978 176.870 -0.164 0.000 1.083 189 L CA 1.792 56.522 54.840 -0.183 0.000 0.752 189 L CB -0.676 41.312 42.059 -0.118 0.000 0.899 189 L HN 0.304 nan 8.230 nan 0.000 0.433 190 M N -0.910 118.631 119.600 -0.098 0.000 2.117 190 M HA -0.263 4.210 4.480 -0.012 0.000 0.262 190 M C 2.330 178.650 176.300 0.034 0.000 1.065 190 M CA 1.985 57.275 55.300 -0.017 0.000 1.114 190 M CB -0.402 32.214 32.600 0.027 0.000 1.361 190 M HN 0.192 nan 8.290 nan 0.000 0.408 191 K N 1.302 121.686 120.400 -0.028 0.000 2.002 191 K HA -0.174 4.139 4.320 -0.012 0.000 0.209 191 K C 1.758 178.302 176.600 -0.093 0.000 1.048 191 K CA 1.736 58.002 56.287 -0.035 0.000 0.930 191 K CB -0.298 32.196 32.500 -0.010 0.000 0.714 191 K HN 0.516 nan 8.250 nan 0.000 0.438 192 I N -1.524 118.902 120.570 -0.241 0.000 2.761 192 I HA -0.105 4.058 4.170 -0.012 0.000 0.261 192 I C 1.596 177.658 176.117 -0.092 0.000 1.198 192 I CA 0.589 61.748 61.300 -0.235 0.000 1.482 192 I CB -0.101 37.638 38.000 -0.435 0.000 1.100 192 I HN 0.027 nan 8.210 nan 0.000 0.445 193 L N 1.361 122.582 121.223 -0.004 0.000 2.179 193 L HA -0.032 4.301 4.340 -0.012 0.000 0.208 193 L C 2.569 179.601 176.870 0.269 0.000 1.096 193 L CA 1.810 56.773 54.840 0.205 0.000 0.779 193 L CB -1.071 41.150 42.059 0.270 0.000 0.922 193 L HN 0.252 nan 8.230 nan 0.000 0.443 194 T N -0.889 113.775 114.554 0.183 0.000 2.708 194 T HA -0.190 4.153 4.350 -0.012 0.000 0.266 194 T C 1.696 176.391 174.700 -0.007 0.000 1.037 194 T CA 1.417 63.578 62.100 0.100 0.000 1.146 194 T CB -0.116 68.799 68.868 0.080 0.000 0.865 194 T HN 0.378 nan 8.240 nan 0.000 0.435 195 E N 0.531 120.714 120.200 -0.028 0.000 2.160 195 E HA -0.125 4.217 4.350 -0.012 0.000 0.195 195 E C 2.260 178.801 176.600 -0.100 0.000 0.991 195 E CA 0.635 56.997 56.400 -0.063 0.000 0.810 195 E CB -0.097 29.562 29.700 -0.068 0.000 0.742 195 E HN 0.274 nan 8.360 nan 0.000 0.466 196 R N -0.653 119.778 120.500 -0.116 0.000 2.323 196 R HA -0.059 4.274 4.340 -0.012 0.000 0.198 196 R C 0.906 176.956 176.300 -0.417 0.000 0.988 196 R CA 0.838 56.816 56.100 -0.204 0.000 1.041 196 R CB 0.234 30.456 30.300 -0.130 0.000 0.926 196 R HN 0.305 nan 8.270 nan 0.000 0.476 197 G N -1.291 107.288 108.800 -0.369 0.000 2.296 197 G HA2 -0.225 3.728 3.960 -0.012 0.000 0.188 197 G HA3 -0.225 3.728 3.960 -0.012 0.000 0.188 197 G C -0.159 174.529 174.900 -0.354 0.000 1.000 197 G CA -0.347 44.521 45.100 -0.387 0.000 0.672 197 G HN 0.281 nan 8.290 nan 0.000 0.483 198 Y N 0.794 121.062 120.300 -0.054 0.000 2.340 198 Y HA 0.655 5.196 4.550 -0.015 0.000 0.327 198 Y C 1.086 176.844 175.900 -0.237 0.000 1.321 198 Y CA -0.032 57.965 58.100 -0.170 0.000 1.433 198 Y CB 1.476 39.841 38.460 -0.158 0.000 1.373 198 Y HN 0.100 nan 8.280 nan 0.000 0.538 199 S N 1.598 117.133 115.700 -0.275 0.000 2.399 199 S HA 0.475 4.938 4.470 -0.012 0.000 0.215 199 S C -1.587 172.776 174.600 -0.394 0.000 1.456 199 S CA -0.586 57.471 58.200 -0.238 0.000 1.199 199 S CB -0.941 62.170 63.200 -0.150 0.000 1.063 199 S HN 0.477 nan 8.310 nan 0.000 0.476 200 F N 3.421 123.403 119.950 0.054 0.000 2.347 200 F HA 0.552 5.071 4.527 -0.014 0.000 0.366 200 F C 0.664 176.475 175.800 0.019 0.000 1.107 200 F CA -0.507 57.511 58.000 0.029 0.000 1.058 200 F CB 1.860 40.870 39.000 0.016 0.000 1.236 200 F HN 0.377 nan 8.300 nan 0.000 0.456 201 V N 1.193 121.204 119.914 0.163 0.000 3.151 201 V HA 0.022 4.135 4.120 -0.012 0.000 0.235 201 V C 0.827 176.970 176.094 0.082 0.000 1.501 201 V CA 0.873 63.233 62.300 0.100 0.000 1.211 201 V CB 0.502 32.360 31.823 0.059 0.000 1.049 201 V HN 0.710 nan 8.190 nan 0.000 0.455 202 T N -0.731 113.871 114.554 0.080 0.000 2.788 202 T HA 0.172 4.515 4.350 -0.012 0.000 0.287 202 T C 1.414 176.156 174.700 0.070 0.000 1.007 202 T CA 0.569 62.707 62.100 0.063 0.000 1.005 202 T CB 1.010 69.909 68.868 0.051 0.000 1.012 202 T HN 0.559 nan 8.240 nan 0.000 0.530 203 T N -1.261 113.327 114.554 0.057 0.000 2.904 203 T HA 0.025 4.368 4.350 -0.012 0.000 0.267 203 T C 2.316 177.051 174.700 0.059 0.000 1.059 203 T CA 0.678 62.813 62.100 0.059 0.000 1.137 203 T CB -0.849 68.054 68.868 0.058 0.000 0.879 203 T HN 0.798 nan 8.240 nan 0.000 0.467 204 A N 2.173 125.025 122.820 0.055 0.000 1.902 204 A HA -0.099 4.214 4.320 -0.012 0.000 0.217 204 A C 2.275 179.905 177.584 0.076 0.000 1.181 204 A CA 1.599 53.668 52.037 0.054 0.000 0.623 204 A CB -0.696 18.331 19.000 0.045 0.000 0.818 204 A HN 0.643 nan 8.150 nan 0.000 0.443 205 E N -0.618 119.647 120.200 0.107 0.000 2.268 205 E HA -0.120 4.223 4.350 -0.012 0.000 0.195 205 E C 2.204 178.868 176.600 0.107 0.000 0.995 205 E CA 0.442 56.949 56.400 0.178 0.000 0.836 205 E CB -0.124 29.747 29.700 0.285 0.000 0.763 205 E HN 0.492 nan 8.360 nan 0.000 0.491 206 R N 0.842 121.382 120.500 0.066 0.000 2.091 206 R HA -0.152 4.181 4.340 -0.012 0.000 0.238 206 R C 1.937 178.224 176.300 -0.021 0.000 1.136 206 R CA 1.063 57.171 56.100 0.013 0.000 0.959 206 R CB -0.102 30.216 30.300 0.029 0.000 0.856 206 R HN 0.162 nan 8.270 nan 0.000 0.437 207 E N 0.410 120.615 120.200 0.008 0.000 2.152 207 E HA -0.101 4.242 4.350 -0.012 0.000 0.192 207 E C 2.034 178.622 176.600 -0.020 0.000 0.983 207 E CA 0.656 57.058 56.400 0.003 0.000 0.818 207 E CB -0.017 29.700 29.700 0.028 0.000 0.758 207 E HN 0.273 nan 8.360 nan 0.000 0.467 208 I N 0.677 121.237 120.570 -0.016 0.000 2.252 208 I HA -0.177 3.986 4.170 -0.012 0.000 0.245 208 I C 2.432 178.402 176.117 -0.246 0.000 1.102 208 I CA 0.791 62.072 61.300 -0.032 0.000 1.385 208 I CB -1.359 36.687 38.000 0.077 0.000 1.064 208 I HN -0.077 nan 8.210 nan 0.000 0.414 209 V N 0.975 120.679 119.914 -0.350 0.000 2.548 209 V HA -0.178 3.935 4.120 -0.012 0.000 0.249 209 V C 2.736 178.654 176.094 -0.292 0.000 1.055 209 V CA 1.401 63.413 62.300 -0.481 0.000 1.065 209 V CB -0.825 30.698 31.823 -0.501 0.000 0.681 209 V HN 0.381 nan 8.190 nan 0.000 0.462 210 R N 0.347 120.743 120.500 -0.175 0.000 2.091 210 R HA -0.241 4.092 4.340 -0.012 0.000 0.238 210 R C 2.105 178.335 176.300 -0.115 0.000 1.136 210 R CA 2.280 58.315 56.100 -0.108 0.000 0.959 210 R CB -0.381 29.885 30.300 -0.058 0.000 0.856 210 R HN 0.571 nan 8.270 nan 0.000 0.437 211 D N 0.046 120.373 120.400 -0.122 0.000 2.117 211 D HA -0.120 4.513 4.640 -0.012 0.000 0.198 211 D C 1.909 178.094 176.300 -0.191 0.000 0.982 211 D CA 1.274 55.221 54.000 -0.087 0.000 0.828 211 D CB -0.002 40.814 40.800 0.027 0.000 0.967 211 D HN 0.295 nan 8.370 nan 0.000 0.464 212 I N 0.352 120.643 120.570 -0.464 0.000 2.127 212 I HA -0.277 3.886 4.170 -0.012 0.000 0.241 212 I C 2.541 178.522 176.117 -0.228 0.000 1.075 212 I CA 1.173 62.127 61.300 -0.577 0.000 1.334 212 I CB -0.382 37.164 38.000 -0.755 0.000 1.040 212 I HN 0.045 nan 8.210 nan 0.000 0.405 213 K N 1.180 121.481 120.400 -0.165 0.000 2.044 213 K HA -0.263 4.050 4.320 -0.012 0.000 0.210 213 K C 1.972 178.578 176.600 0.009 0.000 1.049 213 K CA 2.041 58.316 56.287 -0.020 0.000 0.927 213 K CB -0.100 32.401 32.500 0.003 0.000 0.713 213 K HN 0.379 nan 8.250 nan 0.000 0.443 214 E N -0.333 119.831 120.200 -0.060 0.000 2.150 214 E HA -0.123 4.220 4.350 -0.012 0.000 0.193 214 E C 1.915 178.495 176.600 -0.033 0.000 0.985 214 E CA 0.797 57.146 56.400 -0.085 0.000 0.814 214 E CB 0.237 29.887 29.700 -0.082 0.000 0.752 214 E HN 0.191 nan 8.360 nan 0.000 0.466 215 K N -0.237 120.164 120.400 0.002 0.000 2.242 215 K HA 0.049 4.362 4.320 -0.012 0.000 0.200 215 K C 1.510 178.159 176.600 0.082 0.000 1.050 215 K CA 0.446 56.763 56.287 0.049 0.000 0.981 215 K CB 0.409 32.966 32.500 0.096 0.000 0.795 215 K HN 0.071 nan 8.250 nan 0.000 0.477 216 L N -0.075 121.200 121.223 0.088 0.000 2.717 216 L HA 0.169 4.502 4.340 -0.012 0.000 0.239 216 L C 0.533 177.546 176.870 0.238 0.000 1.086 216 L CA 0.200 55.123 54.840 0.140 0.000 0.897 216 L CB -0.103 42.013 42.059 0.095 0.000 1.214 216 L HN -0.068 nan 8.230 nan 0.000 0.508 217 C N 0.621 120.066 119.300 0.241 0.000 2.604 217 C HA 0.443 4.896 4.460 -0.012 0.000 0.396 217 C C 0.121 175.405 174.990 0.490 0.000 1.282 217 C CA -0.379 58.830 59.018 0.318 0.000 2.292 217 C CB -0.578 27.367 27.740 0.342 0.000 2.633 217 C HN 0.476 nan 8.230 nan 0.000 0.620 218 Y N -1.167 119.290 120.300 0.262 0.000 2.638 218 Y HA 0.689 5.233 4.550 -0.009 0.000 0.335 218 Y C -1.197 174.799 175.900 0.160 0.000 1.155 218 Y CA -1.337 56.906 58.100 0.238 0.000 1.046 218 Y CB 0.430 38.997 38.460 0.179 0.000 1.303 218 Y HN 0.278 nan 8.280 nan 0.000 0.460 219 V N 2.790 122.828 119.914 0.207 0.000 2.407 219 V HA 0.695 4.808 4.120 -0.012 0.000 0.278 219 V C 0.414 176.566 176.094 0.097 0.000 1.037 219 V CA -0.331 62.002 62.300 0.055 0.000 0.900 219 V CB 0.754 32.630 31.823 0.087 0.000 0.983 219 V HN 1.000 nan 8.190 nan 0.000 0.459 220 A N 4.292 127.097 122.820 -0.025 0.000 2.409 220 A HA 0.420 4.733 4.320 -0.012 0.000 0.262 220 A C 0.914 178.444 177.584 -0.090 0.000 1.113 220 A CA -0.302 51.708 52.037 -0.045 0.000 0.790 220 A CB 0.341 19.232 19.000 -0.182 0.000 1.046 220 A HN 0.858 nan 8.150 nan 0.000 0.496 221 L N 1.476 122.660 121.223 -0.066 0.000 2.017 221 L HA -0.027 4.306 4.340 -0.012 0.000 0.208 221 L C 0.617 177.415 176.870 -0.121 0.000 1.073 221 L CA 2.173 56.953 54.840 -0.099 0.000 0.745 221 L CB -0.135 41.886 42.059 -0.063 0.000 0.894 221 L HN 0.772 nan 8.230 nan 0.000 0.432 222 D N -1.776 118.565 120.400 -0.097 0.000 2.549 222 D HA 0.025 4.658 4.640 -0.012 0.000 0.251 222 D C 0.597 176.867 176.300 -0.051 0.000 1.153 222 D CA -0.472 53.485 54.000 -0.071 0.000 0.861 222 D CB 1.174 41.934 40.800 -0.066 0.000 1.207 222 D HN 0.070 nan 8.370 nan 0.000 0.543 223 F N 4.238 124.107 119.950 -0.135 0.000 2.075 223 F HA -0.127 4.395 4.527 -0.009 0.000 0.297 223 F C 1.906 177.701 175.800 -0.008 0.000 1.113 223 F CA 1.469 59.428 58.000 -0.069 0.000 1.218 223 F CB 0.287 39.292 39.000 0.010 0.000 0.984 223 F HN 0.384 nan 8.300 nan 0.000 0.472 224 E N 0.392 120.547 120.200 -0.076 0.000 2.118 224 E HA -0.230 4.113 4.350 -0.012 0.000 0.195 224 E C 2.010 178.509 176.600 -0.169 0.000 0.992 224 E CA 1.224 57.535 56.400 -0.149 0.000 0.804 224 E CB -0.772 28.928 29.700 -0.001 0.000 0.741 224 E HN 0.602 nan 8.360 nan 0.000 0.458 225 N N 0.664 119.281 118.700 -0.138 0.000 2.188 225 N HA -0.131 4.602 4.740 -0.012 0.000 0.184 225 N C 1.638 177.035 175.510 -0.188 0.000 1.018 225 N CA 0.683 53.654 53.050 -0.131 0.000 0.858 225 N CB 0.098 38.523 38.487 -0.103 0.000 0.989 225 N HN 0.185 nan 8.380 nan 0.000 0.426 226 E N 0.705 120.712 120.200 -0.321 0.000 2.107 226 E HA -0.056 4.287 4.350 -0.012 0.000 0.191 226 E C 2.051 178.469 176.600 -0.304 0.000 0.982 226 E CA 0.538 56.629 56.400 -0.515 0.000 0.809 226 E CB -0.059 28.954 29.700 -1.144 0.000 0.756 226 E HN 0.330 nan 8.360 nan 0.000 0.459 227 M N 0.278 119.749 119.600 -0.215 0.000 2.086 227 M HA -0.105 4.367 4.480 -0.012 0.000 0.261 227 M C 2.343 178.637 176.300 -0.011 0.000 1.067 227 M CA 1.267 56.559 55.300 -0.012 0.000 1.116 227 M CB -1.146 31.321 32.600 -0.223 0.000 1.348 227 M HN 0.021 nan 8.290 nan 0.000 0.407 228 A N -0.536 122.246 122.820 -0.064 0.000 1.969 228 A HA -0.113 4.200 4.320 -0.012 0.000 0.218 228 A C 2.293 179.865 177.584 -0.019 0.000 1.169 228 A CA 2.036 54.051 52.037 -0.037 0.000 0.635 228 A CB -0.969 18.003 19.000 -0.047 0.000 0.810 228 A HN 0.490 nan 8.150 nan 0.000 0.445 229 T N 0.117 114.653 114.554 -0.029 0.000 2.777 229 T HA 0.040 4.383 4.350 -0.012 0.000 0.266 229 T C 2.152 176.874 174.700 0.038 0.000 1.040 229 T CA 1.379 63.473 62.100 -0.009 0.000 1.141 229 T CB -0.323 68.523 68.868 -0.037 0.000 0.868 229 T HN 0.563 nan 8.240 nan 0.000 0.444 230 A N 0.860 123.734 122.820 0.089 0.000 2.119 230 A HA 0.378 4.691 4.320 -0.012 0.000 0.217 230 A C 2.387 180.016 177.584 0.074 0.000 1.153 230 A CA 1.371 53.489 52.037 0.134 0.000 0.692 230 A CB -0.569 18.587 19.000 0.261 0.000 0.799 230 A HN 0.483 nan 8.150 nan 0.000 0.458 231 A N -0.246 122.602 122.820 0.045 0.000 2.081 231 A HA 0.158 4.471 4.320 -0.012 0.000 0.214 231 A C 2.056 179.649 177.584 0.015 0.000 1.158 231 A CA 1.475 53.525 52.037 0.022 0.000 0.724 231 A CB -0.287 18.718 19.000 0.008 0.000 0.826 231 A HN 0.899 nan 8.150 nan 0.000 0.463 232 S N -2.026 113.682 115.700 0.015 0.000 2.578 232 S HA 0.444 4.907 4.470 -0.012 0.000 0.231 232 S C 0.302 174.910 174.600 0.013 0.000 0.994 232 S CA 0.407 58.613 58.200 0.009 0.000 0.956 232 S CB -0.075 63.126 63.200 0.001 0.000 0.870 232 S HN 0.420 nan 8.310 nan 0.000 0.494 233 S N 0.490 116.204 115.700 0.023 0.000 2.625 233 S HA 0.617 5.080 4.470 -0.012 0.000 0.271 233 S C 0.007 174.630 174.600 0.040 0.000 1.161 233 S CA 0.091 58.307 58.200 0.027 0.000 0.820 233 S CB 1.383 64.598 63.200 0.024 0.000 1.137 233 S HN 0.477 nan 8.310 nan 0.000 0.470 234 S N 0.346 116.070 115.700 0.040 0.000 2.666 234 S HA 0.126 4.589 4.470 -0.012 0.000 0.239 234 S C 1.260 175.893 174.600 0.056 0.000 1.031 234 S CA 0.557 58.787 58.200 0.050 0.000 1.015 234 S CB -0.118 63.107 63.200 0.042 0.000 0.981 234 S HN 0.926 nan 8.310 nan 0.000 0.547 235 S N 1.090 116.818 115.700 0.047 0.000 2.555 235 S HA 0.149 4.612 4.470 -0.012 0.000 0.230 235 S C 1.159 175.793 174.600 0.057 0.000 0.978 235 S CA 0.219 58.444 58.200 0.041 0.000 0.934 235 S CB -0.459 62.755 63.200 0.023 0.000 0.766 235 S HN 0.361 nan 8.310 nan 0.000 0.533 236 L N 1.251 122.531 121.223 0.095 0.000 2.607 236 L HA 0.412 4.745 4.340 -0.012 0.000 0.228 236 L C 0.592 177.567 176.870 0.176 0.000 1.123 236 L CA 0.304 55.238 54.840 0.157 0.000 0.890 236 L CB -0.321 41.882 42.059 0.240 0.000 1.103 236 L HN 0.319 nan 8.230 nan 0.000 0.468 237 E N 0.374 120.649 120.200 0.124 0.000 2.313 237 E HA 0.326 4.669 4.350 -0.012 0.000 0.272 237 E C -0.243 176.420 176.600 0.105 0.000 1.038 237 E CA -0.374 56.095 56.400 0.116 0.000 0.863 237 E CB 1.201 30.956 29.700 0.092 0.000 1.060 237 E HN -0.087 nan 8.360 nan 0.000 0.402 238 K N 0.924 121.392 120.400 0.112 0.000 2.444 238 K HA 0.485 4.798 4.320 -0.012 0.000 0.252 238 K C -0.838 175.827 176.600 0.108 0.000 0.993 238 K CA -0.830 55.520 56.287 0.105 0.000 0.847 238 K CB 2.242 34.812 32.500 0.117 0.000 1.340 238 K HN 0.304 nan 8.250 nan 0.000 0.446 239 S N 0.638 116.399 115.700 0.102 0.000 2.501 239 S HA 0.509 4.972 4.470 -0.012 0.000 0.301 239 S C -1.410 173.278 174.600 0.147 0.000 1.096 239 S CA -0.615 57.648 58.200 0.105 0.000 1.063 239 S CB 0.766 64.006 63.200 0.066 0.000 1.042 239 S HN 0.507 nan 8.310 nan 0.000 0.494 240 Y N 1.753 122.050 120.300 -0.005 0.000 2.373 240 Y HA 0.367 4.913 4.550 -0.006 0.000 0.336 240 Y C -0.420 175.467 175.900 -0.021 0.000 0.979 240 Y CA -0.627 57.463 58.100 -0.017 0.000 1.080 240 Y CB 1.096 39.535 38.460 -0.035 0.000 1.190 240 Y HN 0.679 nan 8.280 nan 0.000 0.446 241 E N 6.114 125.997 120.200 -0.529 0.000 2.152 241 E HA 0.241 4.584 4.350 -0.012 0.000 0.285 241 E C -1.177 175.146 176.600 -0.462 0.000 1.043 241 E CA -0.590 55.586 56.400 -0.375 0.000 0.839 241 E CB 0.619 30.148 29.700 -0.285 0.000 1.069 241 E HN 0.637 nan 8.360 nan 0.000 0.399 242 L N 6.559 127.709 121.223 -0.121 0.000 2.472 242 L HA 0.145 4.478 4.340 -0.012 0.000 0.260 242 L C -1.466 175.391 176.870 -0.022 0.000 1.209 242 L CA -1.652 53.204 54.840 0.028 0.000 0.817 242 L CB 0.058 42.180 42.059 0.106 0.000 1.106 242 L HN 0.588 nan 8.230 nan 0.000 0.479 243 P HA -0.152 nan 4.420 nan 0.000 0.215 243 P C 0.751 178.050 177.300 -0.001 0.000 1.153 243 P CA 1.236 64.341 63.100 0.010 0.000 0.853 243 P CB 0.061 31.785 31.700 0.039 0.000 0.788 244 D N -1.698 118.707 120.400 0.009 0.000 2.310 244 D HA -0.023 4.610 4.640 -0.012 0.000 0.212 244 D C 1.528 177.823 176.300 -0.009 0.000 0.965 244 D CA 1.418 55.418 54.000 0.001 0.000 0.879 244 D CB -0.882 39.921 40.800 0.005 0.000 0.921 244 D HN 0.309 nan 8.370 nan 0.000 0.510 245 G N -0.297 108.492 108.800 -0.018 0.000 2.255 245 G HA2 -0.260 3.693 3.960 -0.012 0.000 0.196 245 G HA3 -0.260 3.693 3.960 -0.012 0.000 0.196 245 G C 0.045 174.930 174.900 -0.024 0.000 0.998 245 G CA 0.045 45.128 45.100 -0.028 0.000 0.656 245 G HN 0.550 nan 8.290 nan 0.000 0.490 246 Q N 1.333 121.126 119.800 -0.011 0.000 2.255 246 Q HA 0.416 4.749 4.340 -0.012 0.000 0.280 246 Q C 0.051 176.047 176.000 -0.007 0.000 1.068 246 Q CA -0.031 55.771 55.803 -0.001 0.000 0.911 246 Q CB 0.678 29.420 28.738 0.006 0.000 1.157 246 Q HN 0.223 nan 8.270 nan 0.000 0.380 247 V N 7.170 127.084 119.914 0.001 0.000 2.432 247 V HA 0.208 4.321 4.120 -0.012 0.000 0.271 247 V C 0.198 176.310 176.094 0.030 0.000 1.046 247 V CA -0.296 62.007 62.300 0.005 0.000 0.945 247 V CB 0.247 32.074 31.823 0.007 0.000 0.992 247 V HN 0.675 nan 8.190 nan 0.000 0.471 248 I N 2.526 123.104 120.570 0.014 0.000 2.750 248 I HA 0.790 4.953 4.170 -0.012 0.000 0.308 248 I C 0.096 176.255 176.117 0.070 0.000 1.016 248 I CA -0.129 61.142 61.300 -0.048 0.000 1.098 248 I CB 2.141 39.838 38.000 -0.505 0.000 1.279 248 I HN 0.394 nan 8.210 nan 0.000 0.454 249 T N 5.146 119.817 114.554 0.196 0.000 2.859 249 T HA 0.731 5.074 4.350 -0.012 0.000 0.281 249 T C -0.418 174.406 174.700 0.207 0.000 1.005 249 T CA -0.108 62.106 62.100 0.191 0.000 1.025 249 T CB 1.109 70.087 68.868 0.183 0.000 0.977 249 T HN 0.415 nan 8.240 nan 0.000 0.458 250 I N 2.126 122.780 120.570 0.139 0.000 2.418 250 I HA 0.566 4.728 4.170 -0.012 0.000 0.287 250 I C 0.874 177.048 176.117 0.096 0.000 1.008 250 I CA -0.322 61.043 61.300 0.108 0.000 1.104 250 I CB 1.745 39.783 38.000 0.064 0.000 1.264 250 I HN 0.800 nan 8.210 nan 0.000 0.438 251 G N 4.011 112.849 108.800 0.064 0.000 3.387 251 G HA2 0.052 4.005 3.960 -0.012 0.000 0.195 251 G HA3 0.052 4.005 3.960 -0.012 0.000 0.195 251 G C 0.754 175.654 174.900 0.001 0.000 1.853 251 G CA 0.159 45.294 45.100 0.058 0.000 0.879 251 G HN 0.700 nan 8.290 nan 0.000 0.651 252 N N 0.503 119.140 118.700 -0.106 0.000 2.520 252 N HA -0.058 4.675 4.740 -0.012 0.000 0.185 252 N C 1.427 176.517 175.510 -0.701 0.000 1.068 252 N CA 1.070 53.832 53.050 -0.480 0.000 0.911 252 N CB -0.029 38.229 38.487 -0.381 0.000 0.961 252 N HN 0.336 nan 8.380 nan 0.000 0.446 253 E N 1.330 121.337 120.200 -0.322 0.000 2.209 253 E HA -0.119 4.224 4.350 -0.012 0.000 0.196 253 E C 1.868 178.332 176.600 -0.226 0.000 0.993 253 E CA 0.872 57.123 56.400 -0.250 0.000 0.819 253 E CB -0.065 29.550 29.700 -0.141 0.000 0.745 253 E HN 0.425 nan 8.360 nan 0.000 0.477 254 R N -0.274 120.122 120.500 -0.173 0.000 2.103 254 R HA -0.173 4.160 4.340 -0.012 0.000 0.242 254 R C 2.014 178.215 176.300 -0.165 0.000 1.142 254 R CA 1.933 58.008 56.100 -0.043 0.000 0.960 254 R CB -0.413 30.005 30.300 0.197 0.000 0.858 254 R HN 0.417 nan 8.270 nan 0.000 0.439 255 F N -1.760 118.016 119.950 -0.290 0.000 2.717 255 F HA 0.347 4.869 4.527 -0.009 0.000 0.295 255 F C 1.859 177.649 175.800 -0.016 0.000 1.117 255 F CA -0.465 57.302 58.000 -0.388 0.000 1.361 255 F CB -0.143 38.459 39.000 -0.662 0.000 1.112 255 F HN -0.304 nan 8.300 nan 0.000 0.594 256 R N 0.338 120.705 120.500 -0.222 0.000 2.092 256 R HA -0.121 4.212 4.340 -0.012 0.000 0.231 256 R C 2.373 178.830 176.300 0.262 0.000 1.119 256 R CA 1.399 57.595 56.100 0.161 0.000 0.970 256 R CB -1.007 29.315 30.300 0.036 0.000 0.864 256 R HN 0.568 nan 8.270 nan 0.000 0.440 257 C N 1.710 121.071 119.300 0.102 0.000 2.418 257 C HA -0.047 4.406 4.460 -0.012 0.000 0.280 257 C C -0.478 174.538 174.990 0.043 0.000 1.223 257 C CA 0.909 60.030 59.018 0.172 0.000 1.736 257 C CB -1.073 26.696 27.740 0.048 0.000 2.056 257 C HN 0.291 nan 8.230 nan 0.000 0.459 258 P HA -0.072 nan 4.420 nan 0.000 0.223 258 P C 1.150 178.328 177.300 -0.203 0.000 1.151 258 P CA 1.682 64.524 63.100 -0.430 0.000 0.787 258 P CB -0.340 30.757 31.700 -1.007 0.000 0.788 259 E N 0.503 120.622 120.200 -0.136 0.000 2.209 259 E HA -0.146 4.197 4.350 -0.012 0.000 0.196 259 E C 1.637 177.953 176.600 -0.475 0.000 0.993 259 E CA 1.615 57.861 56.400 -0.256 0.000 0.819 259 E CB -1.303 28.115 29.700 -0.470 0.000 0.745 259 E HN 0.128 nan 8.360 nan 0.000 0.477 260 T N 0.806 115.114 114.554 -0.410 0.000 2.778 260 T HA -0.181 4.162 4.350 -0.012 0.000 0.269 260 T C 1.708 176.195 174.700 -0.354 0.000 1.050 260 T CA 1.378 63.207 62.100 -0.450 0.000 1.137 260 T CB -0.255 68.437 68.868 -0.293 0.000 0.860 260 T HN 0.194 nan 8.240 nan 0.000 0.468 261 L N -0.622 120.420 121.223 -0.302 0.000 2.083 261 L HA -0.042 4.291 4.340 -0.012 0.000 0.209 261 L C 2.075 178.646 176.870 -0.498 0.000 1.083 261 L CA 1.413 56.014 54.840 -0.399 0.000 0.752 261 L CB -0.503 41.260 42.059 -0.494 0.000 0.899 261 L HN 0.270 nan 8.230 nan 0.000 0.433 262 F N -0.996 118.802 119.950 -0.253 0.000 2.530 262 F HA 0.064 4.586 4.527 -0.009 0.000 0.292 262 F C 1.051 176.713 175.800 -0.230 0.000 1.109 262 F CA 0.206 58.090 58.000 -0.194 0.000 1.450 262 F CB 0.212 39.014 39.000 -0.331 0.000 1.114 262 F HN 0.006 nan 8.300 nan 0.000 0.560 263 Q N 0.639 120.243 119.800 -0.327 0.000 2.798 263 Q HA 0.208 4.541 4.340 -0.012 0.000 0.250 263 Q C -2.202 173.543 176.000 -0.425 0.000 1.006 263 Q CA -1.600 53.939 55.803 -0.439 0.000 0.759 263 Q CB 1.272 29.524 28.738 -0.810 0.000 1.201 263 Q HN 0.027 nan 8.270 nan 0.000 0.486 264 P HA -0.164 nan 4.420 nan 0.000 0.230 264 P C 1.290 178.535 177.300 -0.093 0.000 1.158 264 P CA 1.027 64.022 63.100 -0.174 0.000 0.769 264 P CB 0.248 31.866 31.700 -0.136 0.000 0.807 265 S N -1.629 114.053 115.700 -0.029 0.000 2.442 265 S HA -0.147 4.316 4.470 -0.012 0.000 0.236 265 S C 1.802 176.484 174.600 0.136 0.000 1.007 265 S CA 0.707 58.940 58.200 0.055 0.000 0.965 265 S CB -1.864 61.389 63.200 0.088 0.000 0.773 265 S HN 0.156 nan 8.310 nan 0.000 0.504 266 F N 1.909 121.737 119.950 -0.202 0.000 2.307 266 F HA 0.017 4.531 4.527 -0.021 0.000 0.301 266 F C 1.740 177.296 175.800 -0.406 0.000 1.076 266 F CA 0.822 58.640 58.000 -0.303 0.000 1.383 266 F CB -0.177 38.538 39.000 -0.476 0.000 1.055 266 F HN 0.363 nan 8.300 nan 0.000 0.526 267 I N -3.714 116.764 120.570 -0.153 0.000 3.833 267 I HA 0.533 4.696 4.170 -0.012 0.000 0.328 267 I C 0.989 177.074 176.117 -0.053 0.000 1.554 267 I CA 0.207 61.422 61.300 -0.141 0.000 1.116 267 I CB 0.447 38.331 38.000 -0.193 0.000 1.182 267 I HN 0.019 nan 8.210 nan 0.000 0.459 268 G N 1.760 110.543 108.800 -0.029 0.000 2.136 268 G HA2 -0.250 3.703 3.960 -0.012 0.000 0.242 268 G HA3 -0.250 3.703 3.960 -0.012 0.000 0.242 268 G C 0.029 174.915 174.900 -0.024 0.000 0.989 268 G CA 0.173 45.264 45.100 -0.015 0.000 0.682 268 G HN 0.442 nan 8.290 nan 0.000 0.522 269 M N -0.040 119.537 119.600 -0.039 0.000 2.277 269 M HA 0.330 4.803 4.480 -0.012 0.000 0.350 269 M C 1.216 177.492 176.300 -0.040 0.000 1.180 269 M CA -0.264 55.007 55.300 -0.048 0.000 1.103 269 M CB 1.072 33.630 32.600 -0.071 0.000 1.577 269 M HN 0.122 nan 8.290 nan 0.000 0.459 270 E N 0.734 120.911 120.200 -0.039 0.000 2.478 270 E HA 0.064 4.407 4.350 -0.012 0.000 0.194 270 E C -0.182 176.393 176.600 -0.042 0.000 1.045 270 E CA 0.006 56.387 56.400 -0.032 0.000 0.868 270 E CB 0.510 30.194 29.700 -0.026 0.000 0.885 270 E HN 0.613 nan 8.360 nan 0.000 0.505 271 S N 1.068 116.734 115.700 -0.058 0.000 2.572 271 S HA 0.271 4.734 4.470 -0.012 0.000 0.279 271 S C 0.183 174.739 174.600 -0.073 0.000 1.341 271 S CA -0.459 57.700 58.200 -0.069 0.000 1.043 271 S CB 1.253 64.401 63.200 -0.087 0.000 0.887 271 S HN 0.274 nan 8.310 nan 0.000 0.516 272 A N 2.227 125.000 122.820 -0.078 0.000 2.483 272 A HA 0.513 4.826 4.320 -0.012 0.000 0.238 272 A C 0.955 178.469 177.584 -0.117 0.000 1.070 272 A CA 0.030 52.008 52.037 -0.097 0.000 0.770 272 A CB -0.374 18.561 19.000 -0.107 0.000 1.008 272 A HN 0.907 nan 8.150 nan 0.000 0.497 273 G N -0.072 108.662 108.800 -0.111 0.000 2.599 273 G HA2 0.391 4.344 3.960 -0.012 0.000 0.264 273 G HA3 0.391 4.344 3.960 -0.012 0.000 0.264 273 G C 1.050 175.880 174.900 -0.117 0.000 1.200 273 G CA -0.063 44.989 45.100 -0.080 0.000 0.896 273 G HN 1.210 nan 8.290 nan 0.000 0.536 274 I N -1.335 119.128 120.570 -0.178 0.000 2.315 274 I HA -0.255 3.908 4.170 -0.012 0.000 0.251 274 I C 2.305 178.400 176.117 -0.036 0.000 1.125 274 I CA 1.997 63.188 61.300 -0.181 0.000 1.392 274 I CB -0.600 37.202 38.000 -0.329 0.000 1.065 274 I HN 0.651 nan 8.210 nan 0.000 0.424 275 H N 1.506 120.540 119.070 -0.060 0.000 2.357 275 H HA -0.033 4.515 4.556 -0.014 0.000 0.301 275 H C 1.622 177.005 175.328 0.091 0.000 1.082 275 H CA 1.729 57.830 56.048 0.088 0.000 1.342 275 H CB -0.902 28.989 29.762 0.214 0.000 1.389 275 H HN 0.528 nan 8.280 nan 0.000 0.511 276 E N 0.624 120.484 120.200 -0.566 0.000 2.072 276 E HA -0.103 4.240 4.350 -0.012 0.000 0.190 276 E C 2.447 178.997 176.600 -0.083 0.000 0.982 276 E CA 1.846 58.051 56.400 -0.325 0.000 0.803 276 E CB 0.026 29.479 29.700 -0.413 0.000 0.755 276 E HN 0.736 nan 8.360 nan 0.000 0.453 277 T N -1.151 113.340 114.554 -0.106 0.000 2.821 277 T HA -0.131 4.212 4.350 -0.012 0.000 0.267 277 T C 2.066 176.740 174.700 -0.044 0.000 1.046 277 T CA 1.579 63.637 62.100 -0.071 0.000 1.139 277 T CB -0.620 68.195 68.868 -0.088 0.000 0.871 277 T HN -0.035 nan 8.240 nan 0.000 0.454 278 T N 0.949 115.495 114.554 -0.014 0.000 2.652 278 T HA -0.100 4.243 4.350 -0.012 0.000 0.267 278 T C 1.481 176.187 174.700 0.010 0.000 1.039 278 T CA 1.653 63.755 62.100 0.003 0.000 1.153 278 T CB -0.695 68.205 68.868 0.054 0.000 0.863 278 T HN 0.550 nan 8.240 nan 0.000 0.428 279 Y N 2.296 122.571 120.300 -0.042 0.000 2.145 279 Y HA -0.154 4.388 4.550 -0.013 0.000 0.286 279 Y C 2.087 177.959 175.900 -0.047 0.000 1.145 279 Y CA 1.377 59.466 58.100 -0.018 0.000 1.148 279 Y CB -0.787 37.696 38.460 0.038 0.000 0.981 279 Y HN 0.285 nan 8.280 nan 0.000 0.507 280 N N -0.971 117.659 118.700 -0.118 0.000 2.120 280 N HA -0.223 4.510 4.740 -0.012 0.000 0.188 280 N C 2.071 177.459 175.510 -0.202 0.000 1.024 280 N CA 1.172 54.109 53.050 -0.190 0.000 0.852 280 N CB -0.336 38.104 38.487 -0.078 0.000 1.003 280 N HN 0.294 nan 8.380 nan 0.000 0.424 281 S N 1.005 116.609 115.700 -0.161 0.000 2.356 281 S HA -0.038 4.425 4.470 -0.012 0.000 0.223 281 S C 1.916 176.392 174.600 -0.208 0.000 1.032 281 S CA 0.763 58.865 58.200 -0.164 0.000 1.005 281 S CB -0.243 62.882 63.200 -0.125 0.000 0.867 281 S HN 0.203 nan 8.310 nan 0.000 0.449 282 I N 1.433 121.854 120.570 -0.248 0.000 2.208 282 I HA -0.198 3.965 4.170 -0.012 0.000 0.245 282 I C 2.217 178.172 176.117 -0.270 0.000 1.097 282 I CA 1.123 62.242 61.300 -0.303 0.000 1.363 282 I CB -0.261 37.444 38.000 -0.493 0.000 1.051 282 I HN 0.365 nan 8.210 nan 0.000 0.413 283 M N -0.044 119.356 119.600 -0.333 0.000 2.557 283 M HA -0.089 4.384 4.480 -0.012 0.000 0.259 283 M C 1.784 177.990 176.300 -0.156 0.000 1.086 283 M CA 1.327 56.457 55.300 -0.285 0.000 1.096 283 M CB -0.770 31.558 32.600 -0.454 0.000 1.424 283 M HN 0.181 nan 8.290 nan 0.000 0.488 284 K N -0.749 119.569 120.400 -0.138 0.000 2.426 284 K HA 0.084 4.397 4.320 -0.012 0.000 0.193 284 K C 0.392 177.026 176.600 0.057 0.000 1.028 284 K CA 0.011 56.270 56.287 -0.045 0.000 1.047 284 K CB 0.271 32.718 32.500 -0.088 0.000 0.821 284 K HN 0.282 nan 8.250 nan 0.000 0.513 285 C N 1.507 120.792 119.300 -0.025 0.000 2.351 285 C HA 0.178 4.631 4.460 -0.012 0.000 0.359 285 C C 0.530 175.517 174.990 -0.005 0.000 1.193 285 C CA -1.413 57.617 59.018 0.021 0.000 2.270 285 C CB 0.826 28.527 27.740 -0.064 0.000 2.369 285 C HN 0.398 nan 8.230 nan 0.000 0.553 286 D N 0.765 121.152 120.400 -0.022 0.000 2.583 286 D HA -0.070 4.563 4.640 -0.012 0.000 0.232 286 D C 0.935 177.205 176.300 -0.050 0.000 1.128 286 D CA 0.278 54.245 54.000 -0.055 0.000 0.859 286 D CB 0.350 41.086 40.800 -0.107 0.000 1.169 286 D HN 0.569 nan 8.370 nan 0.000 0.481 287 I N 2.888 123.441 120.570 -0.028 0.000 2.423 287 I HA -0.298 3.865 4.170 -0.012 0.000 0.254 287 I C 1.027 177.146 176.117 0.002 0.000 1.151 287 I CA 1.202 62.501 61.300 -0.002 0.000 1.421 287 I CB 0.162 38.167 38.000 0.009 0.000 1.079 287 I HN 0.372 nan 8.210 nan 0.000 0.431 288 D N 0.511 120.897 120.400 -0.022 0.000 2.264 288 D HA -0.123 4.510 4.640 -0.012 0.000 0.208 288 D C 1.820 178.112 176.300 -0.014 0.000 0.966 288 D CA 1.438 55.428 54.000 -0.017 0.000 0.864 288 D CB -0.039 40.739 40.800 -0.036 0.000 0.933 288 D HN 0.666 nan 8.370 nan 0.000 0.499 289 I N -3.084 117.456 120.570 -0.050 0.000 4.057 289 I HA 0.221 4.384 4.170 -0.012 0.000 0.334 289 I C 1.734 177.866 176.117 0.026 0.000 1.308 289 I CA -0.227 61.059 61.300 -0.024 0.000 1.125 289 I CB 0.332 38.229 38.000 -0.172 0.000 1.034 289 I HN -0.302 nan 8.210 nan 0.000 0.401 290 R N 1.906 122.420 120.500 0.024 0.000 2.105 290 R HA -0.171 4.162 4.340 -0.012 0.000 0.239 290 R C 2.175 178.576 176.300 0.168 0.000 1.135 290 R CA 1.919 58.041 56.100 0.036 0.000 0.967 290 R CB -0.351 30.001 30.300 0.087 0.000 0.861 290 R HN 0.391 nan 8.270 nan 0.000 0.442 291 K N 0.916 121.433 120.400 0.195 0.000 2.044 291 K HA -0.193 4.120 4.320 -0.012 0.000 0.210 291 K C 1.302 178.011 176.600 0.181 0.000 1.049 291 K CA 2.084 58.500 56.287 0.214 0.000 0.927 291 K CB 0.017 32.596 32.500 0.131 0.000 0.713 291 K HN 0.043 nan 8.250 nan 0.000 0.443 292 D N 0.126 120.606 120.400 0.133 0.000 2.224 292 D HA -0.104 4.529 4.640 -0.012 0.000 0.205 292 D C 1.757 178.114 176.300 0.096 0.000 0.965 292 D CA 0.612 54.682 54.000 0.117 0.000 0.852 292 D CB 0.024 40.903 40.800 0.132 0.000 0.947 292 D HN 0.120 nan 8.370 nan 0.000 0.494 293 L N -0.118 121.141 121.223 0.060 0.000 2.027 293 L HA -0.136 4.197 4.340 -0.012 0.000 0.206 293 L C 2.103 178.967 176.870 -0.009 0.000 1.074 293 L CA 1.376 56.203 54.840 -0.021 0.000 0.745 293 L CB -1.193 40.783 42.059 -0.139 0.000 0.898 293 L HN 0.076 nan 8.230 nan 0.000 0.433 294 Y N -0.408 119.924 120.300 0.054 0.000 2.274 294 Y HA -0.156 4.387 4.550 -0.012 0.000 0.290 294 Y C 2.370 178.302 175.900 0.053 0.000 1.145 294 Y CA 1.149 59.284 58.100 0.060 0.000 1.203 294 Y CB -0.666 37.832 38.460 0.064 0.000 0.984 294 Y HN 0.172 nan 8.280 nan 0.000 0.533 295 A N -0.849 122.094 122.820 0.206 0.000 2.238 295 A HA 0.047 4.360 4.320 -0.012 0.000 0.208 295 A C 0.695 178.336 177.584 0.095 0.000 1.177 295 A CA 0.481 52.597 52.037 0.132 0.000 0.804 295 A CB -0.218 18.846 19.000 0.107 0.000 0.823 295 A HN 0.370 nan 8.150 nan 0.000 0.482 296 N N 0.942 119.694 118.700 0.087 0.000 2.664 296 N HA 0.096 4.829 4.740 -0.012 0.000 0.287 296 N C -1.540 173.999 175.510 0.048 0.000 1.869 296 N CA -0.189 52.897 53.050 0.060 0.000 0.832 296 N CB 0.374 38.891 38.487 0.050 0.000 1.293 296 N HN 0.264 nan 8.380 nan 0.000 0.498 297 N N 0.416 119.152 118.700 0.060 0.000 2.402 297 N HA 0.175 4.908 4.740 -0.012 0.000 0.252 297 N C -0.526 175.011 175.510 0.045 0.000 1.118 297 N CA 0.048 53.128 53.050 0.051 0.000 0.945 297 N CB 1.298 39.830 38.487 0.076 0.000 1.147 297 N HN 0.007 nan 8.380 nan 0.000 0.495 298 V N 3.817 123.749 119.914 0.030 0.000 2.370 298 V HA 0.330 4.443 4.120 -0.012 0.000 0.283 298 V C 0.225 176.335 176.094 0.026 0.000 1.023 298 V CA -0.559 61.758 62.300 0.028 0.000 0.857 298 V CB 1.130 32.964 31.823 0.018 0.000 0.985 298 V HN 0.623 nan 8.190 nan 0.000 0.443 299 M N 4.733 124.353 119.600 0.033 0.000 2.209 299 M HA 0.559 5.032 4.480 -0.012 0.000 0.355 299 M C -0.025 176.290 176.300 0.024 0.000 1.171 299 M CA 0.068 55.388 55.300 0.032 0.000 1.069 299 M CB 1.751 34.378 32.600 0.045 0.000 1.622 299 M HN 0.815 nan 8.290 nan 0.000 0.459 300 S N 1.483 117.195 115.700 0.020 0.000 2.588 300 S HA 0.980 5.443 4.470 -0.012 0.000 0.275 300 S C -0.378 174.229 174.600 0.013 0.000 1.130 300 S CA -0.312 57.898 58.200 0.017 0.000 0.855 300 S CB 1.995 65.208 63.200 0.021 0.000 1.116 300 S HN 1.281 nan 8.310 nan 0.000 0.472 301 G N -0.112 108.691 108.800 0.004 0.000 2.690 301 G HA2 0.313 4.266 3.960 -0.012 0.000 0.686 301 G HA3 0.313 4.266 3.960 -0.012 0.000 0.686 301 G C 0.702 175.577 174.900 -0.040 0.000 1.277 301 G CA -0.099 44.998 45.100 -0.005 0.000 0.799 301 G HN 1.762 nan 8.290 nan 0.000 0.613 302 G N -0.795 107.969 108.800 -0.059 0.000 2.450 302 G HA2 0.017 3.970 3.960 -0.012 0.000 0.220 302 G HA3 0.017 3.970 3.960 -0.012 0.000 0.220 302 G C 1.686 176.511 174.900 -0.126 0.000 1.130 302 G CA 2.246 47.282 45.100 -0.106 0.000 0.760 302 G HN 1.330 nan 8.290 nan 0.000 0.557 303 T N 0.604 115.123 114.554 -0.059 0.000 3.118 303 T HA 0.007 4.350 4.350 -0.012 0.000 0.260 303 T C 2.351 177.103 174.700 0.087 0.000 1.139 303 T CA 1.442 63.542 62.100 0.001 0.000 1.085 303 T CB -0.154 68.753 68.868 0.065 0.000 0.934 303 T HN 0.537 nan 8.240 nan 0.000 0.518 304 T N -0.932 113.641 114.554 0.031 0.000 3.188 304 T HA 0.225 4.568 4.350 -0.012 0.000 0.250 304 T C 1.546 176.275 174.700 0.049 0.000 1.077 304 T CA -0.168 61.979 62.100 0.078 0.000 0.967 304 T CB -0.220 68.676 68.868 0.048 0.000 1.006 304 T HN 0.058 nan 8.240 nan 0.000 0.552 305 M N 0.617 120.172 119.600 -0.075 0.000 2.556 305 M HA 0.279 4.752 4.480 -0.012 0.000 0.245 305 M C -0.416 175.835 176.300 -0.082 0.000 1.128 305 M CA -0.258 54.973 55.300 -0.115 0.000 1.069 305 M CB -0.859 31.623 32.600 -0.197 0.000 1.469 305 M HN 0.313 nan 8.290 nan 0.000 0.494 306 Y N 1.893 122.227 120.300 0.056 0.000 2.721 306 Y HA 0.040 4.578 4.550 -0.019 0.000 0.329 306 Y C -1.681 174.284 175.900 0.108 0.000 1.211 306 Y CA -1.715 56.441 58.100 0.094 0.000 1.512 306 Y CB -0.830 37.700 38.460 0.117 0.000 1.249 306 Y HN 0.098 nan 8.280 nan 0.000 0.549 307 P HA 0.028 nan 4.420 nan 0.000 0.264 307 P C 0.858 178.301 177.300 0.237 0.000 1.183 307 P CA 1.643 64.859 63.100 0.193 0.000 0.763 307 P CB 0.570 32.365 31.700 0.157 0.000 0.807 308 G N 2.888 111.785 108.800 0.161 0.000 2.241 308 G HA2 -0.343 3.610 3.960 -0.012 0.000 0.244 308 G HA3 -0.343 3.610 3.960 -0.012 0.000 0.244 308 G C 0.964 175.941 174.900 0.130 0.000 0.998 308 G CA 0.215 45.400 45.100 0.141 0.000 0.621 308 G HN 0.552 nan 8.290 nan 0.000 0.519 309 I N 1.130 121.811 120.570 0.184 0.000 2.286 309 I HA 0.061 4.224 4.170 -0.012 0.000 0.248 309 I C 2.943 179.168 176.117 0.181 0.000 1.115 309 I CA 2.187 63.621 61.300 0.223 0.000 1.392 309 I CB -0.210 37.961 38.000 0.285 0.000 1.065 309 I HN 0.381 nan 8.210 nan 0.000 0.418 310 A N 0.256 123.155 122.820 0.131 0.000 1.873 310 A HA -0.235 4.078 4.320 -0.012 0.000 0.215 310 A C 1.920 179.551 177.584 0.079 0.000 1.186 310 A CA 2.014 54.112 52.037 0.103 0.000 0.616 310 A CB -0.688 18.359 19.000 0.079 0.000 0.823 310 A HN 0.428 nan 8.150 nan 0.000 0.442 311 D N -0.709 119.725 120.400 0.056 0.000 2.117 311 D HA -0.150 4.482 4.640 -0.012 0.000 0.197 311 D C 2.093 178.391 176.300 -0.002 0.000 0.987 311 D CA 1.554 55.569 54.000 0.026 0.000 0.829 311 D CB -0.267 40.542 40.800 0.015 0.000 0.961 311 D HN 0.393 nan 8.370 nan 0.000 0.460 312 R N 0.238 120.724 120.500 -0.024 0.000 2.075 312 R HA -0.014 4.319 4.340 -0.012 0.000 0.232 312 R C 2.113 178.369 176.300 -0.074 0.000 1.126 312 R CA 1.010 57.024 56.100 -0.143 0.000 0.963 312 R CB -0.422 29.679 30.300 -0.331 0.000 0.858 312 R HN 0.031 nan 8.270 nan 0.000 0.435 313 M N 0.380 120.039 119.600 0.100 0.000 2.117 313 M HA -0.152 4.321 4.480 -0.012 0.000 0.262 313 M C 2.165 178.539 176.300 0.124 0.000 1.065 313 M CA 1.764 57.181 55.300 0.195 0.000 1.114 313 M CB -0.855 31.880 32.600 0.226 0.000 1.361 313 M HN 0.257 nan 8.290 nan 0.000 0.408 314 Q N 0.867 120.716 119.800 0.082 0.000 2.030 314 Q HA -0.207 4.126 4.340 -0.012 0.000 0.204 314 Q C 1.977 178.000 176.000 0.038 0.000 0.986 314 Q CA 2.273 58.114 55.803 0.064 0.000 0.843 314 Q CB -0.278 28.487 28.738 0.045 0.000 0.904 314 Q HN 0.449 nan 8.270 nan 0.000 0.420 315 K N -0.507 119.895 120.400 0.003 0.000 2.032 315 K HA -0.202 4.111 4.320 -0.012 0.000 0.209 315 K C 1.891 178.480 176.600 -0.018 0.000 1.048 315 K CA 1.653 57.925 56.287 -0.025 0.000 0.927 315 K CB -0.063 32.397 32.500 -0.066 0.000 0.712 315 K HN 0.221 nan 8.250 nan 0.000 0.441 316 E N 0.580 120.771 120.200 -0.015 0.000 2.072 316 E HA -0.144 4.199 4.350 -0.012 0.000 0.191 316 E C 2.144 178.812 176.600 0.114 0.000 0.985 316 E CA 1.064 57.478 56.400 0.023 0.000 0.801 316 E CB -0.103 29.580 29.700 -0.028 0.000 0.750 316 E HN 0.458 nan 8.360 nan 0.000 0.452 317 I N 1.028 121.683 120.570 0.141 0.000 2.353 317 I HA -0.185 3.978 4.170 -0.012 0.000 0.248 317 I C 2.279 178.447 176.117 0.085 0.000 1.119 317 I CA 0.941 62.343 61.300 0.170 0.000 1.417 317 I CB -0.344 37.803 38.000 0.245 0.000 1.078 317 I HN 0.033 nan 8.210 nan 0.000 0.421 318 T N 1.032 115.610 114.554 0.040 0.000 2.665 318 T HA -0.228 4.115 4.350 -0.012 0.000 0.268 318 T C 2.035 176.710 174.700 -0.041 0.000 1.035 318 T CA 1.665 63.755 62.100 -0.017 0.000 1.151 318 T CB -0.318 68.542 68.868 -0.014 0.000 0.862 318 T HN 0.495 nan 8.240 nan 0.000 0.438 319 A N 0.546 123.349 122.820 -0.029 0.000 2.019 319 A HA 0.076 4.389 4.320 -0.012 0.000 0.219 319 A C 2.201 179.730 177.584 -0.091 0.000 1.164 319 A CA 1.084 53.093 52.037 -0.046 0.000 0.644 319 A CB -0.575 18.408 19.000 -0.029 0.000 0.805 319 A HN 0.507 nan 8.150 nan 0.000 0.449 320 L N -1.346 119.801 121.223 -0.127 0.000 2.298 320 L HA 0.207 4.540 4.340 -0.012 0.000 0.209 320 L C 1.557 178.243 176.870 -0.307 0.000 1.084 320 L CA 0.233 54.869 54.840 -0.340 0.000 0.816 320 L CB -0.319 41.419 42.059 -0.535 0.000 0.967 320 L HN 0.357 nan 8.230 nan 0.000 0.460 321 A N 0.165 122.909 122.820 -0.126 0.000 2.304 321 A HA 0.476 4.789 4.320 -0.012 0.000 0.271 321 A C -2.210 175.294 177.584 -0.134 0.000 1.091 321 A CA -1.179 50.778 52.037 -0.134 0.000 0.812 321 A CB -0.441 18.260 19.000 -0.498 0.000 1.056 321 A HN -0.063 nan 8.150 nan 0.000 0.489 322 P HA 0.019 nan 4.420 nan 0.000 0.264 322 P C 0.918 178.155 177.300 -0.106 0.000 1.183 322 P CA 0.643 63.696 63.100 -0.078 0.000 0.763 322 P CB 0.654 32.323 31.700 -0.052 0.000 0.807 323 S N 0.668 116.328 115.700 -0.067 0.000 2.469 323 S HA -0.133 4.330 4.470 -0.012 0.000 0.238 323 S C 1.251 175.816 174.600 -0.058 0.000 0.998 323 S CA 1.528 59.692 58.200 -0.060 0.000 0.957 323 S CB -1.235 61.942 63.200 -0.039 0.000 0.764 323 S HN 0.579 nan 8.310 nan 0.000 0.514 324 T N -1.787 112.732 114.554 -0.057 0.000 3.122 324 T HA 0.429 4.771 4.350 -0.012 0.000 0.250 324 T C 0.192 174.856 174.700 -0.059 0.000 1.067 324 T CA -0.489 61.584 62.100 -0.044 0.000 0.966 324 T CB -0.351 68.501 68.868 -0.026 0.000 1.002 324 T HN 0.264 nan 8.240 nan 0.000 0.542 325 M N 2.927 122.460 119.600 -0.111 0.000 2.200 325 M HA 0.299 4.772 4.480 -0.012 0.000 0.355 325 M C 0.101 176.342 176.300 -0.098 0.000 1.283 325 M CA -0.594 54.615 55.300 -0.152 0.000 1.124 325 M CB 0.708 33.071 32.600 -0.395 0.000 1.625 325 M HN 0.019 nan 8.290 nan 0.000 0.463 326 K N 5.437 125.817 120.400 -0.033 0.000 2.338 326 K HA 0.327 4.640 4.320 -0.012 0.000 0.290 326 K C -1.397 175.226 176.600 0.039 0.000 1.069 326 K CA -0.026 56.264 56.287 0.006 0.000 0.941 326 K CB 0.055 32.572 32.500 0.028 0.000 1.023 326 K HN 0.709 nan 8.250 nan 0.000 0.477 327 I N 4.350 124.941 120.570 0.035 0.000 2.377 327 I HA 0.288 4.451 4.170 -0.012 0.000 0.293 327 I C -0.327 175.840 176.117 0.083 0.000 0.987 327 I CA -0.471 60.883 61.300 0.090 0.000 1.185 327 I CB 1.648 39.693 38.000 0.076 0.000 1.341 327 I HN 0.478 nan 8.210 nan 0.000 0.455 328 K N 6.964 127.426 120.400 0.103 0.000 2.565 328 K HA 0.513 4.826 4.320 -0.012 0.000 0.249 328 K C -1.561 175.090 176.600 0.083 0.000 0.958 328 K CA -0.608 55.726 56.287 0.079 0.000 0.806 328 K CB 1.443 33.983 32.500 0.067 0.000 1.194 328 K HN 0.412 nan 8.250 nan 0.000 0.434 329 I N 5.737 126.352 120.570 0.074 0.000 2.321 329 I HA 0.297 4.460 4.170 -0.012 0.000 0.291 329 I C -0.134 176.018 176.117 0.059 0.000 0.998 329 I CA -0.811 60.533 61.300 0.073 0.000 1.227 329 I CB 0.925 38.974 38.000 0.081 0.000 1.368 329 I HN 0.536 nan 8.210 nan 0.000 0.466 330 I N 5.703 126.306 120.570 0.054 0.000 2.312 330 I HA 0.454 4.617 4.170 -0.012 0.000 0.290 330 I C 0.419 176.562 176.117 0.043 0.000 1.008 330 I CA 0.026 61.353 61.300 0.045 0.000 1.226 330 I CB 1.611 39.635 38.000 0.040 0.000 1.371 330 I HN 0.674 nan 8.210 nan 0.000 0.468 331 A N 7.857 130.701 122.820 0.041 0.000 2.842 331 A HA 0.709 5.022 4.320 -0.012 0.000 0.339 331 A C -2.567 175.034 177.584 0.029 0.000 1.177 331 A CA -1.362 50.698 52.037 0.038 0.000 0.797 331 A CB -0.296 18.732 19.000 0.047 0.000 1.094 331 A HN 0.404 nan 8.150 nan 0.000 0.474 332 P HA 0.146 nan 4.420 nan 0.000 0.268 332 P C -1.763 175.544 177.300 0.011 0.000 1.204 332 P CA -0.965 62.149 63.100 0.023 0.000 0.768 332 P CB 0.678 32.396 31.700 0.030 0.000 0.842 333 P HA -0.200 nan 4.420 nan 0.000 0.218 333 P C 0.932 178.215 177.300 -0.028 0.000 1.148 333 P CA 1.525 64.620 63.100 -0.007 0.000 0.822 333 P CB -0.070 31.631 31.700 0.002 0.000 0.784 334 E N 1.310 121.506 120.200 -0.006 0.000 2.463 334 E HA -0.107 4.236 4.350 -0.012 0.000 0.191 334 E C 1.510 178.093 176.600 -0.028 0.000 1.083 334 E CA 0.005 56.400 56.400 -0.008 0.000 0.872 334 E CB -0.688 29.055 29.700 0.071 0.000 0.966 334 E HN 0.385 nan 8.360 nan 0.000 0.491 335 R N 1.198 121.674 120.500 -0.041 0.000 2.285 335 R HA 0.003 4.336 4.340 -0.012 0.000 0.213 335 R C 1.504 177.769 176.300 -0.057 0.000 1.068 335 R CA 0.531 56.618 56.100 -0.022 0.000 1.004 335 R CB -0.349 29.946 30.300 -0.009 0.000 0.873 335 R HN 0.006 nan 8.270 nan 0.000 0.467 336 K N 0.076 120.366 120.400 -0.184 0.000 2.283 336 K HA -0.104 4.209 4.320 -0.012 0.000 0.202 336 K C 0.339 176.872 176.600 -0.111 0.000 1.048 336 K CA 1.101 57.232 56.287 -0.260 0.000 0.948 336 K CB 0.070 32.252 32.500 -0.530 0.000 0.742 336 K HN 0.298 nan 8.250 nan 0.000 0.458 337 Y N -0.628 119.692 120.300 0.033 0.000 2.557 337 Y HA 0.232 4.775 4.550 -0.013 0.000 0.247 337 Y C 1.797 177.783 175.900 0.142 0.000 1.164 337 Y CA -0.855 57.292 58.100 0.078 0.000 1.218 337 Y CB 0.173 38.657 38.460 0.040 0.000 1.210 337 Y HN -0.113 nan 8.280 nan 0.000 0.529 338 S N -0.045 115.781 115.700 0.210 0.000 2.374 338 S HA -0.171 4.292 4.470 -0.012 0.000 0.227 338 S C 2.233 176.919 174.600 0.143 0.000 1.037 338 S CA 1.739 60.030 58.200 0.152 0.000 1.024 338 S CB -0.421 62.828 63.200 0.082 0.000 0.861 338 S HN 0.264 nan 8.310 nan 0.000 0.456 339 V N -0.013 119.984 119.914 0.138 0.000 2.255 339 V HA -0.222 3.891 4.120 -0.012 0.000 0.247 339 V C 1.838 178.002 176.094 0.116 0.000 1.051 339 V CA 2.006 64.364 62.300 0.098 0.000 1.018 339 V CB -0.732 31.147 31.823 0.093 0.000 0.641 339 V HN 0.697 nan 8.190 nan 0.000 0.445 340 W N 0.405 121.727 121.300 0.038 0.000 2.355 340 W HA -0.181 4.471 4.660 -0.013 0.000 0.309 340 W C 2.270 178.794 176.519 0.007 0.000 1.206 340 W CA 1.903 59.254 57.345 0.010 0.000 1.284 340 W CB -0.191 29.258 29.460 -0.019 0.000 1.145 340 W HN 0.179 nan 8.180 nan 0.000 0.502 341 I N 0.425 121.211 120.570 0.361 0.000 2.226 341 I HA -0.237 3.926 4.170 -0.012 0.000 0.245 341 I C 2.669 178.769 176.117 -0.028 0.000 1.100 341 I CA 1.569 63.003 61.300 0.224 0.000 1.374 341 I CB -1.321 36.840 38.000 0.270 0.000 1.057 341 I HN 0.175 nan 8.210 nan 0.000 0.413 342 G N 0.544 109.338 108.800 -0.010 0.000 2.440 342 G HA2 -0.215 3.738 3.960 -0.012 0.000 0.218 342 G HA3 -0.215 3.738 3.960 -0.012 0.000 0.218 342 G C 1.717 176.530 174.900 -0.146 0.000 1.154 342 G CA 0.898 45.979 45.100 -0.032 0.000 0.767 342 G HN 0.509 nan 8.290 nan 0.000 0.552 343 G N 0.204 108.850 108.800 -0.255 0.000 2.408 343 G HA2 -0.163 3.790 3.960 -0.012 0.000 0.217 343 G HA3 -0.163 3.790 3.960 -0.012 0.000 0.217 343 G C 2.076 176.668 174.900 -0.514 0.000 1.150 343 G CA 1.538 46.408 45.100 -0.383 0.000 0.776 343 G HN 0.518 nan 8.290 nan 0.000 0.542 344 S N 0.125 115.425 115.700 -0.666 0.000 2.368 344 S HA -0.052 4.411 4.470 -0.012 0.000 0.225 344 S C 2.401 176.817 174.600 -0.307 0.000 1.030 344 S CA 1.093 58.938 58.200 -0.592 0.000 0.999 344 S CB -0.256 62.539 63.200 -0.675 0.000 0.844 344 S HN 0.372 nan 8.310 nan 0.000 0.459 345 I N 0.879 121.304 120.570 -0.242 0.000 2.163 345 I HA -0.114 4.049 4.170 -0.012 0.000 0.240 345 I C 2.374 178.330 176.117 -0.268 0.000 1.081 345 I CA 0.877 62.069 61.300 -0.180 0.000 1.353 345 I CB -0.441 37.488 38.000 -0.119 0.000 1.054 345 I HN 0.317 nan 8.210 nan 0.000 0.407 346 L N 1.496 122.504 121.223 -0.359 0.000 1.990 346 L HA -0.221 4.112 4.340 -0.012 0.000 0.213 346 L C 2.521 178.835 176.870 -0.926 0.000 1.072 346 L CA 2.339 56.828 54.840 -0.586 0.000 0.755 346 L CB -0.803 40.900 42.059 -0.594 0.000 0.889 346 L HN 0.222 nan 8.230 nan 0.000 0.432 347 A N -1.968 120.355 122.820 -0.827 0.000 2.070 347 A HA -0.127 4.186 4.320 -0.012 0.000 0.220 347 A C 2.266 179.753 177.584 -0.162 0.000 1.159 347 A CA 1.742 53.402 52.037 -0.628 0.000 0.656 347 A CB -0.644 18.222 19.000 -0.223 0.000 0.800 347 A HN 0.562 nan 8.150 nan 0.000 0.453 348 S N -0.520 115.082 115.700 -0.163 0.000 2.528 348 S HA 0.241 4.704 4.470 -0.012 0.000 0.219 348 S C 0.573 175.166 174.600 -0.011 0.000 0.985 348 S CA -0.279 57.902 58.200 -0.032 0.000 0.914 348 S CB -0.225 62.951 63.200 -0.040 0.000 0.776 348 S HN 0.479 nan 8.310 nan 0.000 0.526 349 L N 2.633 123.819 121.223 -0.061 0.000 2.453 349 L HA 0.098 4.431 4.340 -0.012 0.000 0.272 349 L C 1.766 178.668 176.870 0.054 0.000 1.182 349 L CA -0.379 54.448 54.840 -0.022 0.000 0.858 349 L CB 0.459 42.480 42.059 -0.064 0.000 1.120 349 L HN 0.273 nan 8.230 nan 0.000 0.474 350 S N -0.052 115.670 115.700 0.038 0.000 2.419 350 S HA -0.184 4.279 4.470 -0.012 0.000 0.235 350 S C 1.503 176.138 174.600 0.058 0.000 1.019 350 S CA 1.455 59.687 58.200 0.052 0.000 0.982 350 S CB -0.662 62.555 63.200 0.029 0.000 0.789 350 S HN 0.870 nan 8.310 nan 0.000 0.490 351 T N -2.629 111.951 114.554 0.045 0.000 3.129 351 T HA 0.251 4.594 4.350 -0.012 0.000 0.251 351 T C 0.996 175.720 174.700 0.041 0.000 1.117 351 T CA -0.091 62.027 62.100 0.031 0.000 1.034 351 T CB -0.528 68.344 68.868 0.006 0.000 0.968 351 T HN 0.343 nan 8.240 nan 0.000 0.526 352 F N 1.481 121.363 119.950 -0.114 0.000 2.664 352 F HA 0.316 4.836 4.527 -0.012 0.000 0.296 352 F C 2.172 177.878 175.800 -0.156 0.000 1.125 352 F CA -0.128 57.728 58.000 -0.239 0.000 1.444 352 F CB -0.019 38.766 39.000 -0.360 0.000 1.114 352 F HN 0.028 nan 8.300 nan 0.000 0.576 353 Q N 0.378 120.232 119.800 0.091 0.000 2.181 353 Q HA -0.231 4.102 4.340 -0.012 0.000 0.205 353 Q C 2.197 178.283 176.000 0.142 0.000 0.980 353 Q CA 1.974 57.911 55.803 0.224 0.000 0.862 353 Q CB -0.318 28.523 28.738 0.172 0.000 0.905 353 Q HN 0.528 nan 8.270 nan 0.000 0.429 354 Q N -1.147 118.642 119.800 -0.019 0.000 2.425 354 Q HA 0.025 4.358 4.340 -0.012 0.000 0.204 354 Q C 1.351 177.286 176.000 -0.109 0.000 0.933 354 Q CA 0.621 56.410 55.803 -0.024 0.000 0.939 354 Q CB 0.093 28.821 28.738 -0.016 0.000 1.044 354 Q HN 0.448 nan 8.270 nan 0.000 0.513 355 M N -0.607 118.764 119.600 -0.382 0.000 2.510 355 M HA 0.147 4.620 4.480 -0.012 0.000 0.256 355 M C -0.271 175.786 176.300 -0.404 0.000 1.132 355 M CA 0.127 55.113 55.300 -0.523 0.000 1.105 355 M CB 0.173 32.178 32.600 -0.991 0.000 1.375 355 M HN 0.061 nan 8.290 nan 0.000 0.477 356 W N 1.595 122.681 121.300 -0.355 0.000 2.231 356 W HA 0.129 4.782 4.660 -0.013 0.000 0.341 356 W C -0.086 176.480 176.519 0.079 0.000 1.298 356 W CA -0.469 56.846 57.345 -0.050 0.000 1.266 356 W CB 0.057 29.509 29.460 -0.014 0.000 1.172 356 W HN -0.014 nan 8.180 nan 0.000 0.568 357 I N 3.617 124.461 120.570 0.456 0.000 2.436 357 I HA 0.050 4.213 4.170 -0.012 0.000 0.289 357 I C 0.991 177.367 176.117 0.431 0.000 1.083 357 I CA -0.262 61.257 61.300 0.365 0.000 1.372 357 I CB -0.057 38.175 38.000 0.388 0.000 1.408 357 I HN 0.363 nan 8.210 nan 0.000 0.516 358 T N 1.919 116.618 114.554 0.242 0.000 2.899 358 T HA 0.196 4.539 4.350 -0.012 0.000 0.284 358 T C 0.968 175.677 174.700 0.015 0.000 1.004 358 T CA -0.830 61.375 62.100 0.176 0.000 1.043 358 T CB 1.791 70.711 68.868 0.087 0.000 1.013 358 T HN 0.535 nan 8.240 nan 0.000 0.518 359 K N 0.561 120.990 120.400 0.049 0.000 2.063 359 K HA -0.196 4.117 4.320 -0.012 0.000 0.208 359 K C 2.357 178.866 176.600 -0.151 0.000 1.048 359 K CA 1.941 58.129 56.287 -0.165 0.000 0.928 359 K CB -0.634 31.908 32.500 0.071 0.000 0.713 359 K HN 0.810 nan 8.250 nan 0.000 0.442 360 Q N 0.399 120.161 119.800 -0.063 0.000 2.061 360 Q HA -0.209 4.124 4.340 -0.012 0.000 0.204 360 Q C 1.784 177.738 176.000 -0.077 0.000 0.984 360 Q CA 2.040 57.811 55.803 -0.054 0.000 0.846 360 Q CB -0.107 28.616 28.738 -0.026 0.000 0.902 360 Q HN 0.508 nan 8.270 nan 0.000 0.421 361 E N -0.672 119.487 120.200 -0.068 0.000 2.118 361 E HA -0.228 4.115 4.350 -0.012 0.000 0.195 361 E C 1.734 178.262 176.600 -0.121 0.000 0.992 361 E CA 1.272 57.633 56.400 -0.066 0.000 0.804 361 E CB -0.211 29.481 29.700 -0.013 0.000 0.741 361 E HN 0.463 nan 8.360 nan 0.000 0.458 362 Y N 1.931 122.011 120.300 -0.367 0.000 2.200 362 Y HA -0.190 4.353 4.550 -0.012 0.000 0.290 362 Y C 1.659 177.383 175.900 -0.293 0.000 1.137 362 Y CA 1.578 59.399 58.100 -0.465 0.000 1.163 362 Y CB 0.061 37.846 38.460 -1.123 0.000 0.988 362 Y HN -0.063 nan 8.280 nan 0.000 0.518 363 D N 0.265 120.528 120.400 -0.228 0.000 2.144 363 D HA -0.169 4.464 4.640 -0.012 0.000 0.199 363 D C 1.880 178.051 176.300 -0.214 0.000 0.984 363 D CA 1.820 55.700 54.000 -0.200 0.000 0.834 363 D CB -0.168 40.582 40.800 -0.082 0.000 0.955 363 D HN 0.584 nan 8.370 nan 0.000 0.465 364 E N -0.085 120.011 120.200 -0.174 0.000 2.112 364 E HA 0.044 4.387 4.350 -0.012 0.000 0.190 364 E C 1.736 178.242 176.600 -0.158 0.000 0.979 364 E CA 0.929 57.248 56.400 -0.135 0.000 0.814 364 E CB 0.161 29.806 29.700 -0.091 0.000 0.762 364 E HN 0.192 nan 8.360 nan 0.000 0.460 365 A N 0.429 123.126 122.820 -0.204 0.000 2.167 365 A HA 0.465 4.778 4.320 -0.012 0.000 0.208 365 A C 1.103 178.537 177.584 -0.250 0.000 1.198 365 A CA 0.626 52.555 52.037 -0.180 0.000 0.863 365 A CB 0.183 19.110 19.000 -0.122 0.000 0.904 365 A HN 0.268 nan 8.150 nan 0.000 0.484 366 G N -0.516 108.002 108.800 -0.471 0.000 2.782 366 G HA2 -0.157 3.796 3.960 -0.012 0.000 0.228 366 G HA3 -0.157 3.796 3.960 -0.012 0.000 0.228 366 G C -1.585 173.093 174.900 -0.370 0.000 1.372 366 G CA -0.185 44.555 45.100 -0.600 0.000 0.862 366 G HN 0.086 nan 8.290 nan 0.000 0.547 367 P HA -0.040 nan 4.420 nan 0.000 0.220 367 P C 2.099 179.398 177.300 -0.002 0.000 1.148 367 P CA 2.278 65.458 63.100 0.134 0.000 0.803 367 P CB -0.137 31.649 31.700 0.144 0.000 0.782 368 S N -1.014 114.670 115.700 -0.026 0.000 2.507 368 S HA -0.125 4.338 4.470 -0.012 0.000 0.235 368 S C 1.819 176.390 174.600 -0.048 0.000 0.988 368 S CA 0.384 58.586 58.200 0.004 0.000 0.944 368 S CB -1.518 61.743 63.200 0.103 0.000 0.762 368 S HN 0.013 nan 8.310 nan 0.000 0.526 369 I N 1.483 122.020 120.570 -0.054 0.000 2.423 369 I HA -0.100 4.063 4.170 -0.012 0.000 0.254 369 I C 2.255 178.324 176.117 -0.080 0.000 1.151 369 I CA 0.739 62.014 61.300 -0.041 0.000 1.421 369 I CB -0.361 37.633 38.000 -0.010 0.000 1.079 369 I HN 0.275 nan 8.210 nan 0.000 0.431 370 V N 0.466 120.281 119.914 -0.165 0.000 2.594 370 V HA -0.334 3.779 4.120 -0.012 0.000 0.253 370 V C 2.081 178.008 176.094 -0.278 0.000 1.069 370 V CA 2.415 64.578 62.300 -0.229 0.000 1.082 370 V CB -0.849 30.826 31.823 -0.247 0.000 0.680 370 V HN 0.651 nan 8.190 nan 0.000 0.469 371 H N -0.845 118.171 119.070 -0.089 0.000 2.547 371 H HA 0.122 4.670 4.556 -0.012 0.000 0.272 371 H C 2.312 177.491 175.328 -0.248 0.000 0.989 371 H CA 0.840 56.796 56.048 -0.153 0.000 1.214 371 H CB 0.162 29.861 29.762 -0.103 0.000 1.389 371 H HN 0.350 nan 8.280 nan 0.000 0.577 372 R N -0.223 120.213 120.500 -0.107 0.000 2.250 372 R HA 0.128 4.461 4.340 -0.012 0.000 0.194 372 R C 1.336 177.552 176.300 -0.141 0.000 0.927 372 R CA 0.196 56.211 56.100 -0.142 0.000 1.052 372 R CB 0.527 30.793 30.300 -0.057 0.000 1.055 372 R HN 0.086 nan 8.270 nan 0.000 0.537 373 K N -0.063 120.274 120.400 -0.106 0.000 2.308 373 K HA 0.193 4.506 4.320 -0.012 0.000 0.197 373 K C 0.213 176.783 176.600 -0.050 0.000 1.049 373 K CA 0.427 56.697 56.287 -0.028 0.000 0.991 373 K CB 0.907 33.419 32.500 0.019 0.000 0.836 373 K HN 0.039 nan 8.250 nan 0.000 0.500 374 C N 1.905 121.082 119.300 -0.205 0.000 2.356 374 C HA 0.480 4.933 4.460 -0.012 0.000 0.324 374 C C 0.251 175.150 174.990 -0.152 0.000 1.167 374 C CA -1.319 57.534 59.018 -0.275 0.000 1.420 374 C CB -1.129 26.303 27.740 -0.513 0.000 2.036 374 C HN 0.117 nan 8.230 nan 0.000 0.435 375 F N 0.000 119.985 119.950 0.058 0.000 2.286 375 F HA 0.000 4.519 4.527 -0.013 0.000 0.279 375 F CA 0.000 58.061 58.000 0.101 0.000 1.383 375 F CB 0.000 39.100 39.000 0.167 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574