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 3aaw_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEEAVLTGVA TDKSEAKVTV LGISDKPGEA AKVFRALADA EINIDMVLQN DATA SEQUENCE VSSVEDGTTD ITFTCPRSDG RRAMEILKKL QVQGNWTNVL YDDQVGKVSL DATA SEQUENCE VGAGMKSHPG VTAEFMEALR DVNVNIELIS TSEIRISVLI REDDLDAAAR DATA SEQUENCE ALHEQFQLGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 E N 2.415 122.628 120.200 0.021 0.000 2.165 2 E HA -0.217 4.133 4.350 0.000 0.000 0.203 2 E C -0.988 175.710 176.600 0.164 0.000 1.335 2 E CA 1.585 57.999 56.400 0.023 0.000 0.708 2 E CB -1.417 28.232 29.700 -0.084 0.000 1.105 2 E HN 0.726 nan 8.360 nan 0.000 0.346 3 E N 0.218 120.493 120.200 0.125 0.000 2.277 3 E HA 0.678 5.028 4.350 0.000 0.000 0.274 3 E C -0.235 176.428 176.600 0.105 0.000 1.022 3 E CA -0.438 56.038 56.400 0.127 0.000 0.853 3 E CB 1.780 31.513 29.700 0.055 0.000 1.086 3 E HN 0.435 nan 8.360 nan 0.000 0.397 4 A N 1.876 124.715 122.820 0.031 0.000 2.587 4 A HA 0.571 4.892 4.320 0.000 0.000 0.293 4 A C -1.101 176.440 177.584 -0.070 0.000 1.087 4 A CA -0.809 51.217 52.037 -0.017 0.000 0.692 4 A CB 1.807 20.799 19.000 -0.013 0.000 1.291 4 A HN 0.449 nan 8.150 nan 0.000 0.407 5 V N -0.042 119.835 119.914 -0.061 0.000 2.604 5 V HA 0.656 4.776 4.120 0.000 0.000 0.305 5 V C -1.151 174.890 176.094 -0.089 0.000 1.043 5 V CA -0.777 61.484 62.300 -0.066 0.000 0.888 5 V CB 1.370 33.169 31.823 -0.041 0.000 0.995 5 V HN 0.628 nan 8.190 nan 0.000 0.429 6 L N 4.104 125.268 121.223 -0.098 0.000 2.277 6 L HA 0.503 4.843 4.340 0.000 0.000 0.284 6 L C 1.282 178.112 176.870 -0.067 0.000 1.028 6 L CA 0.424 55.188 54.840 -0.127 0.000 0.835 6 L CB 0.982 42.924 42.059 -0.196 0.000 1.215 6 L HN 1.002 nan 8.230 nan 0.000 0.425 7 T N -1.003 113.519 114.554 -0.054 0.000 3.039 7 T HA 0.527 4.877 4.350 0.000 0.000 0.250 7 T C 0.730 175.431 174.700 0.002 0.000 1.052 7 T CA 0.507 62.596 62.100 -0.019 0.000 1.125 7 T CB 0.557 69.415 68.868 -0.016 0.000 0.908 7 T HN 0.623 nan 8.240 nan 0.000 0.473 8 G N -0.160 108.632 108.800 -0.013 0.000 2.441 8 G HA2 0.494 4.454 3.960 0.000 0.000 0.294 8 G HA3 0.494 4.454 3.960 0.000 0.000 0.294 8 G C -2.204 172.673 174.900 -0.038 0.000 1.393 8 G CA -0.456 44.649 45.100 0.009 0.000 0.796 8 G HN 0.300 nan 8.290 nan 0.000 0.494 9 V N 0.126 120.003 119.914 -0.060 0.000 2.588 9 V HA 0.821 4.941 4.120 0.000 0.000 0.304 9 V C 0.232 176.331 176.094 0.008 0.000 1.042 9 V CA -0.192 62.048 62.300 -0.100 0.000 0.877 9 V CB 1.260 32.850 31.823 -0.388 0.000 0.996 9 V HN 1.590 nan 8.190 nan 0.000 0.425 10 A N 3.163 125.999 122.820 0.028 0.000 2.365 10 A HA 0.952 5.272 4.320 0.000 0.000 0.318 10 A C -0.061 177.552 177.584 0.048 0.000 1.091 10 A CA -0.414 51.650 52.037 0.045 0.000 0.763 10 A CB 1.783 20.804 19.000 0.035 0.000 1.248 10 A HN 0.932 nan 8.150 nan 0.000 0.442 11 T N -1.011 113.573 114.554 0.049 0.000 2.942 11 T HA 0.796 5.146 4.350 0.000 0.000 0.289 11 T C -1.121 173.601 174.700 0.036 0.000 1.044 11 T CA -0.615 61.511 62.100 0.044 0.000 1.023 11 T CB 2.085 70.979 68.868 0.044 0.000 1.123 11 T HN 0.660 nan 8.240 nan 0.000 0.512 12 D N 0.104 120.522 120.400 0.031 0.000 2.803 12 D HA 0.240 4.880 4.640 0.000 0.000 0.218 12 D C -1.066 175.246 176.300 0.020 0.000 1.245 12 D CA -0.585 53.431 54.000 0.026 0.000 0.821 12 D CB 1.997 42.813 40.800 0.026 0.000 1.626 12 D HN 0.872 nan 8.370 nan 0.000 0.487 13 K N 0.534 120.944 120.400 0.017 0.000 3.165 13 K HA 0.231 4.551 4.320 0.000 0.000 0.206 13 K C 0.335 176.943 176.600 0.013 0.000 1.123 13 K CA -0.463 55.830 56.287 0.011 0.000 0.978 13 K CB 0.394 32.899 32.500 0.008 0.000 0.749 13 K HN 0.121 nan 8.250 nan 0.000 0.454 14 S N -0.620 115.091 115.700 0.019 0.000 2.540 14 S HA 0.153 4.623 4.470 0.000 0.000 0.218 14 S C -0.071 174.547 174.600 0.031 0.000 0.977 14 S CA -0.408 57.807 58.200 0.025 0.000 0.918 14 S CB -0.043 63.173 63.200 0.027 0.000 0.806 14 S HN 0.419 nan 8.310 nan 0.000 0.496 15 E N 0.392 120.607 120.200 0.024 0.000 2.299 15 E HA 0.755 5.105 4.350 0.000 0.000 0.265 15 E C -1.017 175.590 176.600 0.011 0.000 0.911 15 E CA -1.027 55.392 56.400 0.032 0.000 0.789 15 E CB 2.219 31.939 29.700 0.034 0.000 1.246 15 E HN 0.337 nan 8.360 nan 0.000 0.427 16 A N 1.536 124.372 122.820 0.026 0.000 2.337 16 A HA 0.559 4.879 4.320 0.000 0.000 0.331 16 A C -0.884 176.673 177.584 -0.045 0.000 1.137 16 A CA -0.784 51.236 52.037 -0.027 0.000 0.807 16 A CB 0.874 19.905 19.000 0.051 0.000 1.250 16 A HN 0.593 nan 8.150 nan 0.000 0.468 17 K N 0.469 120.796 120.400 -0.121 0.000 2.221 17 K HA 0.729 5.049 4.320 0.000 0.000 0.258 17 K C -1.439 175.006 176.600 -0.259 0.000 0.944 17 K CA -0.604 55.572 56.287 -0.184 0.000 0.823 17 K CB 1.908 34.321 32.500 -0.144 0.000 1.113 17 K HN 0.240 nan 8.250 nan 0.000 0.431 18 V N 2.277 121.864 119.914 -0.545 0.000 2.495 18 V HA 0.358 4.478 4.120 0.000 0.000 0.298 18 V C -0.687 175.071 176.094 -0.559 0.000 1.031 18 V CA -0.679 61.281 62.300 -0.567 0.000 0.871 18 V CB 1.922 33.238 31.823 -0.845 0.000 0.988 18 V HN 0.944 nan 8.190 nan 0.000 0.432 19 T N 3.895 118.283 114.554 -0.276 0.000 2.809 19 T HA 0.462 4.812 4.350 0.000 0.000 0.284 19 T C -0.365 174.238 174.700 -0.162 0.000 0.992 19 T CA -0.372 61.613 62.100 -0.193 0.000 0.957 19 T CB 1.509 70.304 68.868 -0.122 0.000 0.942 19 T HN 0.333 nan 8.240 nan 0.000 0.439 20 V N 5.478 125.266 119.914 -0.210 0.000 2.385 20 V HA 0.334 4.454 4.120 0.000 0.000 0.269 20 V C 0.145 176.091 176.094 -0.246 0.000 1.043 20 V CA -0.634 61.474 62.300 -0.319 0.000 0.906 20 V CB 0.535 31.943 31.823 -0.691 0.000 0.995 20 V HN 0.733 nan 8.190 nan 0.000 0.467 21 L N 4.251 125.400 121.223 -0.122 0.000 2.312 21 L HA 0.634 4.974 4.340 0.000 0.000 0.281 21 L C 1.172 178.042 176.870 -0.000 0.000 1.070 21 L CA 0.047 54.857 54.840 -0.050 0.000 0.805 21 L CB 1.286 43.344 42.059 -0.003 0.000 1.174 21 L HN 0.907 nan 8.230 nan 0.000 0.434 22 G N 3.726 112.528 108.800 0.003 0.000 2.256 22 G HA2 -0.278 3.682 3.960 0.000 0.000 0.272 22 G HA3 -0.278 3.682 3.960 0.000 0.000 0.272 22 G C -0.238 174.733 174.900 0.119 0.000 1.076 22 G CA -0.030 45.106 45.100 0.060 0.000 0.882 22 G HN 0.575 nan 8.290 nan 0.000 0.497 23 I N 0.639 121.238 120.570 0.049 0.000 2.575 23 I HA 0.442 4.612 4.170 0.000 0.000 0.285 23 I C 0.868 177.059 176.117 0.123 0.000 1.085 23 I CA -0.404 60.977 61.300 0.135 0.000 1.403 23 I CB 0.839 38.787 38.000 -0.087 0.000 1.409 23 I HN 0.158 nan 8.210 nan 0.000 0.557 24 S N 5.099 120.897 115.700 0.164 0.000 2.549 24 S HA -0.007 4.463 4.470 0.000 0.000 0.283 24 S C -0.146 174.501 174.600 0.078 0.000 1.320 24 S CA -0.245 58.016 58.200 0.102 0.000 1.058 24 S CB 0.353 63.609 63.200 0.093 0.000 0.882 24 S HN 0.577 nan 8.310 nan 0.000 0.498 25 D N 3.194 123.628 120.400 0.056 0.000 2.558 25 D HA 0.215 4.855 4.640 0.000 0.000 0.221 25 D C -0.104 176.222 176.300 0.042 0.000 1.143 25 D CA -0.352 53.675 54.000 0.045 0.000 1.010 25 D CB -0.454 40.367 40.800 0.034 0.000 1.068 25 D HN 0.565 nan 8.370 nan 0.000 0.511 26 K N 0.649 121.079 120.400 0.049 0.000 2.536 26 K HA 0.682 5.003 4.320 0.000 0.000 0.269 26 K C -3.037 173.591 176.600 0.047 0.000 0.965 26 K CA -1.905 54.408 56.287 0.043 0.000 0.860 26 K CB 0.923 33.447 32.500 0.040 0.000 1.423 26 K HN -0.207 nan 8.250 nan 0.000 0.438 27 P HA 0.081 nan 4.420 nan 0.000 0.265 27 P C 0.520 177.848 177.300 0.047 0.000 1.193 27 P CA 1.270 64.394 63.100 0.040 0.000 0.765 27 P CB 0.662 32.380 31.700 0.030 0.000 0.823 28 G N 2.191 111.024 108.800 0.055 0.000 2.213 28 G HA2 -0.240 3.720 3.960 0.000 0.000 0.236 28 G HA3 -0.240 3.720 3.960 0.000 0.000 0.236 28 G C 1.124 176.074 174.900 0.082 0.000 0.991 28 G CA -0.115 45.022 45.100 0.061 0.000 0.629 28 G HN 0.490 nan 8.290 nan 0.000 0.517 29 E N 0.566 120.821 120.200 0.093 0.000 2.072 29 E HA 0.108 4.458 4.350 0.000 0.000 0.190 29 E C 2.882 179.556 176.600 0.124 0.000 0.982 29 E CA 1.375 57.853 56.400 0.130 0.000 0.803 29 E CB -0.546 29.237 29.700 0.138 0.000 0.755 29 E HN 0.809 nan 8.360 nan 0.000 0.453 30 A N 1.647 124.531 122.820 0.107 0.000 1.933 30 A HA -0.083 4.237 4.320 0.000 0.000 0.218 30 A C 2.431 180.123 177.584 0.180 0.000 1.175 30 A CA 1.911 54.027 52.037 0.132 0.000 0.628 30 A CB -0.551 18.579 19.000 0.217 0.000 0.814 30 A HN 0.253 nan 8.150 nan 0.000 0.444 31 A N 0.084 123.000 122.820 0.159 0.000 1.908 31 A HA -0.225 4.095 4.320 0.000 0.000 0.218 31 A C 2.100 179.751 177.584 0.111 0.000 1.181 31 A CA 1.971 54.095 52.037 0.145 0.000 0.627 31 A CB -0.492 18.565 19.000 0.096 0.000 0.818 31 A HN 0.569 nan 8.150 nan 0.000 0.445 32 K N -0.584 119.875 120.400 0.099 0.000 2.063 32 K HA -0.096 4.224 4.320 0.000 0.000 0.208 32 K C 1.908 178.558 176.600 0.084 0.000 1.048 32 K CA 1.463 57.812 56.287 0.103 0.000 0.928 32 K CB -0.435 32.154 32.500 0.148 0.000 0.713 32 K HN 0.320 nan 8.250 nan 0.000 0.442 33 V N 0.683 120.593 119.914 -0.005 0.000 2.261 33 V HA -0.226 3.894 4.120 0.000 0.000 0.246 33 V C 1.947 177.829 176.094 -0.353 0.000 1.047 33 V CA 1.807 63.956 62.300 -0.252 0.000 1.015 33 V CB -0.454 30.957 31.823 -0.686 0.000 0.642 33 V HN 0.164 nan 8.190 nan 0.000 0.446 34 F N -0.083 119.829 119.950 -0.063 0.000 2.456 34 F HA 0.058 4.585 4.527 0.000 0.000 0.298 34 F C 2.358 178.113 175.800 -0.075 0.000 1.104 34 F CA 0.852 58.779 58.000 -0.121 0.000 1.435 34 F CB -0.503 38.427 39.000 -0.117 0.000 1.078 34 F HN 0.038 nan 8.300 nan 0.000 0.546 35 R N 1.382 121.946 120.500 0.106 0.000 2.073 35 R HA -0.005 4.335 4.340 0.000 0.000 0.229 35 R C 2.164 178.484 176.300 0.034 0.000 1.120 35 R CA 1.579 57.717 56.100 0.063 0.000 0.967 35 R CB -1.085 29.249 30.300 0.056 0.000 0.862 35 R HN 0.142 nan 8.270 nan 0.000 0.436 36 A N 0.849 123.684 122.820 0.024 0.000 1.883 36 A HA -0.119 4.201 4.320 0.000 0.000 0.217 36 A C 2.311 179.897 177.584 0.003 0.000 1.186 36 A CA 1.719 53.767 52.037 0.018 0.000 0.624 36 A CB -0.767 18.255 19.000 0.037 0.000 0.822 36 A HN 0.361 nan 8.150 nan 0.000 0.444 37 L N -0.931 120.274 121.223 -0.030 0.000 2.083 37 L HA -0.196 4.144 4.340 0.000 0.000 0.209 37 L C 3.065 179.928 176.870 -0.011 0.000 1.083 37 L CA 0.997 55.809 54.840 -0.046 0.000 0.752 37 L CB -0.585 41.385 42.059 -0.149 0.000 0.899 37 L HN 0.461 nan 8.230 nan 0.000 0.433 38 A N -0.167 122.658 122.820 0.008 0.000 1.898 38 A HA -0.204 4.117 4.320 0.000 0.000 0.216 38 A C 1.911 179.501 177.584 0.010 0.000 1.181 38 A CA 1.809 53.853 52.037 0.012 0.000 0.620 38 A CB -0.420 18.593 19.000 0.022 0.000 0.819 38 A HN 0.319 nan 8.150 nan 0.000 0.442 39 D N 0.122 120.530 120.400 0.012 0.000 2.178 39 D HA 0.010 4.650 4.640 0.000 0.000 0.202 39 D C 1.863 178.169 176.300 0.009 0.000 0.974 39 D CA 1.333 55.340 54.000 0.010 0.000 0.841 39 D CB -0.301 40.506 40.800 0.012 0.000 0.953 39 D HN 0.416 nan 8.370 nan 0.000 0.478 40 A N 1.057 123.883 122.820 0.010 0.000 2.252 40 A HA -0.040 4.280 4.320 0.000 0.000 0.207 40 A C 0.420 178.011 177.584 0.012 0.000 1.194 40 A CA 0.472 52.516 52.037 0.011 0.000 0.809 40 A CB -0.919 18.090 19.000 0.014 0.000 0.814 40 A HN 0.367 nan 8.150 nan 0.000 0.482 41 E N -0.643 119.563 120.200 0.010 0.000 2.238 41 E HA -0.223 4.127 4.350 0.000 0.000 0.219 41 E C -0.620 175.988 176.600 0.014 0.000 1.275 41 E CA 0.578 56.984 56.400 0.010 0.000 0.714 41 E CB -2.269 27.437 29.700 0.009 0.000 1.154 41 E HN 0.657 nan 8.360 nan 0.000 0.363 42 I N 1.511 122.089 120.570 0.014 0.000 2.312 42 I HA 0.116 4.286 4.170 0.000 0.000 0.291 42 I C 0.841 176.968 176.117 0.017 0.000 1.031 42 I CA -0.427 60.887 61.300 0.024 0.000 1.293 42 I CB 0.879 38.899 38.000 0.033 0.000 1.403 42 I HN 0.257 nan 8.210 nan 0.000 0.484 43 N N 8.114 126.830 118.700 0.027 0.000 2.430 43 N HA 0.354 5.095 4.740 0.000 0.000 0.265 43 N C -0.661 174.874 175.510 0.042 0.000 1.100 43 N CA -0.381 52.682 53.050 0.021 0.000 0.961 43 N CB 1.018 39.519 38.487 0.022 0.000 1.075 43 N HN 0.551 nan 8.380 nan 0.000 0.478 44 I N -0.076 120.509 120.570 0.025 0.000 2.863 44 I HA 0.495 4.665 4.170 0.000 0.000 0.311 44 I C -0.011 176.134 176.117 0.047 0.000 1.026 44 I CA -0.745 60.597 61.300 0.069 0.000 1.077 44 I CB 1.966 39.994 38.000 0.047 0.000 1.262 44 I HN 0.369 nan 8.210 nan 0.000 0.461 45 D N 2.380 122.831 120.400 0.084 0.000 3.013 45 D HA 0.304 4.944 4.640 0.000 0.000 0.235 45 D C 0.374 176.702 176.300 0.046 0.000 1.540 45 D CA 0.379 54.407 54.000 0.047 0.000 1.303 45 D CB 0.363 41.192 40.800 0.049 0.000 0.980 45 D HN 0.533 nan 8.370 nan 0.000 0.250 46 M N 1.418 121.062 119.600 0.074 0.000 2.219 46 M HA 0.248 4.728 4.480 0.000 0.000 0.353 46 M C -0.667 175.702 176.300 0.116 0.000 1.304 46 M CA -0.079 55.261 55.300 0.065 0.000 1.115 46 M CB 1.583 34.217 32.600 0.057 0.000 1.664 46 M HN -0.093 nan 8.290 nan 0.000 0.459 47 V N 5.519 125.474 119.914 0.067 0.000 2.487 47 V HA 0.526 4.646 4.120 0.000 0.000 0.298 47 V C -0.337 175.803 176.094 0.076 0.000 1.028 47 V CA -0.785 61.583 62.300 0.113 0.000 0.860 47 V CB 2.088 33.909 31.823 -0.003 0.000 0.991 47 V HN 0.632 nan 8.190 nan 0.000 0.427 48 L N 4.838 126.122 121.223 0.102 0.000 2.376 48 L HA 0.640 4.980 4.340 0.000 0.000 0.275 48 L C -0.547 176.361 176.870 0.064 0.000 0.987 48 L CA -0.195 54.678 54.840 0.057 0.000 0.828 48 L CB 1.700 43.779 42.059 0.033 0.000 1.249 48 L HN 0.779 nan 8.230 nan 0.000 0.409 49 Q N 3.190 123.018 119.800 0.047 0.000 2.295 49 Q HA 0.312 4.652 4.340 0.000 0.000 0.259 49 Q C -1.238 174.775 176.000 0.022 0.000 0.966 49 Q CA -0.432 55.395 55.803 0.039 0.000 0.763 49 Q CB 2.448 31.222 28.738 0.059 0.000 1.283 49 Q HN 0.635 nan 8.270 nan 0.000 0.445 50 N N 1.004 119.711 118.700 0.013 0.000 2.405 50 N HA 0.307 5.047 4.740 0.000 0.000 0.269 50 N C -0.349 175.166 175.510 0.010 0.000 1.249 50 N CA -0.154 52.900 53.050 0.008 0.000 0.974 50 N CB 1.183 39.672 38.487 0.004 0.000 1.204 50 N HN 0.462 nan 8.380 nan 0.000 0.565 51 V N -0.173 119.745 119.914 0.008 0.000 2.740 51 V HA 0.278 4.398 4.120 0.000 0.000 0.303 51 V C 0.734 176.834 176.094 0.010 0.000 1.054 51 V CA -0.927 61.378 62.300 0.010 0.000 1.106 51 V CB 0.014 31.842 31.823 0.008 0.000 0.957 51 V HN 0.681 nan 8.190 nan 0.000 0.486 52 S N 3.602 119.310 115.700 0.013 0.000 2.579 52 S HA 0.319 4.789 4.470 0.000 0.000 0.275 52 S C 0.423 175.031 174.600 0.013 0.000 1.345 52 S CA -0.018 58.191 58.200 0.015 0.000 1.031 52 S CB 0.591 63.803 63.200 0.020 0.000 0.892 52 S HN 1.891 nan 8.310 nan 0.000 0.529 53 S N 1.689 117.397 115.700 0.014 0.000 2.592 53 S HA 0.240 4.710 4.470 0.000 0.000 0.271 53 S C 1.111 175.719 174.600 0.013 0.000 1.326 53 S CA -0.737 57.470 58.200 0.012 0.000 1.024 53 S CB 0.908 64.115 63.200 0.012 0.000 0.921 53 S HN 0.652 nan 8.310 nan 0.000 0.527 54 V N 2.153 122.074 119.914 0.011 0.000 2.427 54 V HA -0.130 3.990 4.120 0.000 0.000 0.248 54 V C 2.653 178.754 176.094 0.012 0.000 1.051 54 V CA 1.985 64.292 62.300 0.011 0.000 1.048 54 V CB -1.133 30.695 31.823 0.009 0.000 0.666 54 V HN 0.929 nan 8.190 nan 0.000 0.456 55 E N 0.109 120.316 120.200 0.012 0.000 2.031 55 E HA -0.211 4.139 4.350 0.000 0.000 0.193 55 E C 1.754 178.363 176.600 0.015 0.000 0.994 55 E CA 1.626 58.033 56.400 0.012 0.000 0.800 55 E CB -0.099 29.608 29.700 0.011 0.000 0.752 55 E HN 0.645 nan 8.360 nan 0.000 0.447 56 D N -1.595 118.815 120.400 0.017 0.000 2.380 56 D HA 0.052 4.692 4.640 0.000 0.000 0.212 56 D C 1.162 177.476 176.300 0.025 0.000 1.021 56 D CA 0.855 54.868 54.000 0.021 0.000 0.884 56 D CB 0.802 41.617 40.800 0.024 0.000 1.001 56 D HN 0.289 nan 8.370 nan 0.000 0.506 57 G N 1.959 110.773 108.800 0.023 0.000 2.179 57 G HA2 -0.247 3.713 3.960 0.000 0.000 0.257 57 G HA3 -0.247 3.713 3.960 0.000 0.000 0.257 57 G C 0.452 175.371 174.900 0.032 0.000 1.010 57 G CA 0.985 46.101 45.100 0.026 0.000 0.736 57 G HN 0.509 nan 8.290 nan 0.000 0.513 58 T N -2.017 112.556 114.554 0.032 0.000 2.887 58 T HA 0.832 5.182 4.350 0.000 0.000 0.288 58 T C 0.088 174.802 174.700 0.024 0.000 1.021 58 T CA 0.378 62.501 62.100 0.037 0.000 1.000 58 T CB 2.736 71.633 68.868 0.048 0.000 1.034 58 T HN 0.876 nan 8.240 nan 0.000 0.467 59 T N 0.011 114.575 114.554 0.017 0.000 2.883 59 T HA 0.674 5.024 4.350 0.000 0.000 0.284 59 T C -1.262 173.425 174.700 -0.021 0.000 1.041 59 T CA -1.002 61.099 62.100 0.002 0.000 1.007 59 T CB 1.314 70.184 68.868 0.004 0.000 1.220 59 T HN 0.658 nan 8.240 nan 0.000 0.552 60 D N 0.021 120.403 120.400 -0.030 0.000 2.228 60 D HA 0.579 5.219 4.640 0.000 0.000 0.247 60 D C -0.614 175.654 176.300 -0.054 0.000 0.995 60 D CA -0.433 53.530 54.000 -0.061 0.000 0.903 60 D CB 1.920 42.692 40.800 -0.047 0.000 1.205 60 D HN 0.446 nan 8.370 nan 0.000 0.459 61 I N 0.930 121.447 120.570 -0.089 0.000 2.418 61 I HA 0.187 4.357 4.170 0.000 0.000 0.287 61 I C -0.254 175.863 176.117 0.001 0.000 1.008 61 I CA -0.361 60.928 61.300 -0.018 0.000 1.104 61 I CB 2.022 39.995 38.000 -0.044 0.000 1.264 61 I HN 0.024 nan 8.210 nan 0.000 0.438 62 T N 6.569 121.157 114.554 0.056 0.000 2.823 62 T HA 0.692 5.043 4.350 0.000 0.000 0.279 62 T C -0.690 174.106 174.700 0.159 0.000 0.998 62 T CA -0.358 61.743 62.100 0.001 0.000 0.994 62 T CB 1.125 69.970 68.868 -0.038 0.000 0.960 62 T HN 0.395 nan 8.240 nan 0.000 0.448 63 F N -0.343 119.644 119.950 0.062 0.000 2.613 63 F HA 0.841 5.368 4.527 0.000 0.000 0.314 63 F C -0.130 175.712 175.800 0.069 0.000 1.075 63 F CA -1.207 56.853 58.000 0.100 0.000 0.945 63 F CB 1.031 40.155 39.000 0.208 0.000 1.310 63 F HN 0.527 nan 8.300 nan 0.000 0.467 64 T N -0.489 114.224 114.554 0.264 0.000 2.912 64 T HA 0.796 5.146 4.350 0.000 0.000 0.288 64 T C -0.545 174.324 174.700 0.282 0.000 1.030 64 T CA -0.516 61.681 62.100 0.163 0.000 1.020 64 T CB 1.219 70.137 68.868 0.083 0.000 1.056 64 T HN 1.593 nan 8.240 nan 0.000 0.480 65 C N -0.507 118.922 119.300 0.216 0.000 3.318 65 C HA 0.809 5.269 4.460 0.000 0.000 0.322 65 C C -3.127 171.944 174.990 0.135 0.000 1.398 65 C CA -2.260 56.879 59.018 0.202 0.000 1.339 65 C CB 0.571 28.482 27.740 0.286 0.000 1.668 65 C HN 0.690 nan 8.230 nan 0.000 0.462 66 P HA 0.142 nan 4.420 nan 0.000 0.264 66 P C 0.753 178.111 177.300 0.098 0.000 1.183 66 P CA 0.482 63.632 63.100 0.084 0.000 0.763 66 P CB 0.390 32.131 31.700 0.069 0.000 0.807 67 R N 2.650 123.199 120.500 0.083 0.000 2.159 67 R HA -0.164 4.176 4.340 0.000 0.000 0.237 67 R C 1.891 178.264 176.300 0.122 0.000 1.131 67 R CA 2.137 58.295 56.100 0.097 0.000 0.982 67 R CB -0.349 29.988 30.300 0.061 0.000 0.868 67 R HN 0.609 nan 8.270 nan 0.000 0.453 68 S N -0.277 115.477 115.700 0.090 0.000 2.428 68 S HA -0.077 4.393 4.470 0.000 0.000 0.230 68 S C 1.147 175.792 174.600 0.075 0.000 1.014 68 S CA 1.077 59.324 58.200 0.078 0.000 0.957 68 S CB 0.090 63.323 63.200 0.054 0.000 0.784 68 S HN 0.293 nan 8.310 nan 0.000 0.499 69 D N 1.550 122.002 120.400 0.087 0.000 2.348 69 D HA 0.155 4.795 4.640 0.000 0.000 0.211 69 D C 1.983 178.338 176.300 0.091 0.000 0.998 69 D CA 0.778 54.826 54.000 0.080 0.000 0.873 69 D CB -0.520 40.334 40.800 0.090 0.000 0.925 69 D HN 0.552 nan 8.370 nan 0.000 0.524 70 G N 1.190 110.079 108.800 0.149 0.000 2.440 70 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 70 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 70 G C 1.748 176.555 174.900 -0.155 0.000 1.154 70 G CA 0.539 45.771 45.100 0.219 0.000 0.767 70 G HN 0.220 nan 8.290 nan 0.000 0.552 71 R N 0.070 120.322 120.500 -0.414 0.000 2.066 71 R HA 0.045 4.385 4.340 0.000 0.000 0.232 71 R C 2.626 178.752 176.300 -0.290 0.000 1.131 71 R CA 1.378 57.068 56.100 -0.683 0.000 0.955 71 R CB -0.307 29.720 30.300 -0.455 0.000 0.851 71 R HN 0.325 nan 8.270 nan 0.000 0.432 72 R N -0.019 120.403 120.500 -0.131 0.000 2.091 72 R HA -0.153 4.187 4.340 0.000 0.000 0.238 72 R C 2.048 178.339 176.300 -0.015 0.000 1.136 72 R CA 1.749 57.817 56.100 -0.053 0.000 0.959 72 R CB -0.358 29.934 30.300 -0.014 0.000 0.856 72 R HN 0.330 nan 8.270 nan 0.000 0.437 73 A N 0.997 123.832 122.820 0.025 0.000 1.877 73 A HA -0.211 4.109 4.320 0.000 0.000 0.216 73 A C 2.222 179.872 177.584 0.110 0.000 1.186 73 A CA 1.591 53.699 52.037 0.119 0.000 0.620 73 A CB -0.634 18.531 19.000 0.276 0.000 0.822 73 A HN 0.479 nan 8.150 nan 0.000 0.443 74 M N -0.183 119.426 119.600 0.015 0.000 2.159 74 M HA -0.169 4.311 4.480 0.000 0.000 0.263 74 M C 1.732 178.038 176.300 0.011 0.000 1.063 74 M CA 2.087 57.386 55.300 -0.002 0.000 1.110 74 M CB -0.698 31.828 32.600 -0.123 0.000 1.374 74 M HN 0.581 nan 8.290 nan 0.000 0.411 75 E N 0.099 120.283 120.200 -0.027 0.000 2.107 75 E HA -0.122 4.228 4.350 0.000 0.000 0.191 75 E C 2.011 178.629 176.600 0.030 0.000 0.982 75 E CA 1.288 57.685 56.400 -0.006 0.000 0.809 75 E CB -0.097 29.583 29.700 -0.032 0.000 0.756 75 E HN 0.540 nan 8.360 nan 0.000 0.459 76 I N 0.670 121.264 120.570 0.040 0.000 2.226 76 I HA -0.269 3.901 4.170 0.000 0.000 0.245 76 I C 1.931 178.108 176.117 0.100 0.000 1.100 76 I CA 0.697 62.030 61.300 0.055 0.000 1.374 76 I CB -0.052 37.978 38.000 0.050 0.000 1.057 76 I HN 0.133 nan 8.210 nan 0.000 0.413 77 L N 0.412 121.725 121.223 0.150 0.000 2.072 77 L HA -0.136 4.204 4.340 0.000 0.000 0.205 77 L C 2.320 179.379 176.870 0.315 0.000 1.079 77 L CA 1.645 56.658 54.840 0.289 0.000 0.752 77 L CB -0.998 41.212 42.059 0.250 0.000 0.906 77 L HN 0.115 nan 8.230 nan 0.000 0.436 78 K N -0.336 120.175 120.400 0.185 0.000 2.160 78 K HA -0.251 4.069 4.320 0.000 0.000 0.206 78 K C 2.123 178.761 176.600 0.062 0.000 1.047 78 K CA 1.275 57.641 56.287 0.131 0.000 0.930 78 K CB -0.059 32.485 32.500 0.075 0.000 0.720 78 K HN 0.173 nan 8.250 nan 0.000 0.450 79 K N 0.844 121.270 120.400 0.044 0.000 2.147 79 K HA -0.080 4.240 4.320 0.000 0.000 0.205 79 K C 1.478 178.043 176.600 -0.058 0.000 1.049 79 K CA 0.974 57.259 56.287 -0.003 0.000 0.936 79 K CB 0.130 32.631 32.500 0.003 0.000 0.722 79 K HN 0.090 nan 8.250 nan 0.000 0.446 80 L N 0.669 121.842 121.223 -0.084 0.000 2.628 80 L HA 0.149 4.489 4.340 0.000 0.000 0.229 80 L C 0.693 177.207 176.870 -0.593 0.000 1.137 80 L CA -0.312 54.354 54.840 -0.289 0.000 0.909 80 L CB 0.039 41.934 42.059 -0.274 0.000 1.137 80 L HN 0.214 nan 8.230 nan 0.000 0.470 81 Q N 0.905 120.524 119.800 -0.302 0.000 2.332 81 Q HA 0.138 4.478 4.340 0.000 0.000 0.263 81 Q C 1.142 177.004 176.000 -0.230 0.000 0.979 81 Q CA 0.142 55.812 55.803 -0.221 0.000 0.885 81 Q CB 1.286 30.085 28.738 0.101 0.000 1.218 81 Q HN 0.102 nan 8.270 nan 0.000 0.405 82 V N 1.214 120.985 119.914 -0.238 0.000 1.291 82 V HA -0.408 3.712 4.120 0.000 0.000 0.031 82 V C 0.976 176.947 176.094 -0.205 0.000 1.794 82 V CA 2.206 64.409 62.300 -0.162 0.000 2.664 82 V CB -1.592 30.192 31.823 -0.065 0.000 1.550 82 V HN 0.989 nan 8.190 nan 0.000 0.924 83 Q N 1.014 120.657 119.800 -0.262 0.000 2.828 83 Q HA 0.337 4.677 4.340 0.000 0.000 0.234 83 Q C 1.213 177.063 176.000 -0.249 0.000 1.348 83 Q CA 0.770 56.439 55.803 -0.223 0.000 0.878 83 Q CB -0.899 27.707 28.738 -0.221 0.000 1.721 83 Q HN 1.333 nan 8.270 nan 0.000 0.550 84 G N 2.812 111.500 108.800 -0.187 0.000 2.272 84 G HA2 -0.317 3.643 3.960 0.000 0.000 0.280 84 G HA3 -0.317 3.643 3.960 0.000 0.000 0.280 84 G C -0.039 174.737 174.900 -0.206 0.000 1.067 84 G CA 0.625 45.631 45.100 -0.157 0.000 0.902 84 G HN 0.856 nan 8.290 nan 0.000 0.500 85 N N -2.818 115.726 118.700 -0.260 0.000 2.498 85 N HA 0.028 4.768 4.740 0.000 0.000 0.332 85 N C 0.193 175.640 175.510 -0.105 0.000 1.285 85 N CA -0.513 52.383 53.050 -0.257 0.000 1.753 85 N CB 0.384 38.545 38.487 -0.543 0.000 0.818 85 N HN 0.242 nan 8.380 nan 0.000 1.561 86 W N 2.127 123.424 121.300 -0.006 0.000 2.030 86 W HA 0.390 5.050 4.660 0.000 0.000 0.371 86 W C 1.498 178.016 176.519 -0.002 0.000 1.456 86 W CA 0.338 57.681 57.345 -0.004 0.000 1.570 86 W CB -0.586 28.871 29.460 -0.005 0.000 1.249 86 W HN 0.542 nan 8.180 nan 0.000 0.677 87 T N -2.930 111.786 114.554 0.269 0.000 3.033 87 T HA 0.122 4.472 4.350 0.000 0.000 0.248 87 T C 0.331 175.110 174.700 0.132 0.000 1.040 87 T CA 0.411 62.598 62.100 0.144 0.000 1.133 87 T CB 0.452 69.377 68.868 0.096 0.000 0.895 87 T HN 0.477 nan 8.240 nan 0.000 0.465 88 N N -0.892 117.899 118.700 0.152 0.000 2.859 88 N HA 0.472 5.213 4.740 0.000 0.000 0.250 88 N C -2.358 173.217 175.510 0.107 0.000 1.341 88 N CA -0.703 52.416 53.050 0.115 0.000 0.881 88 N CB 2.459 40.986 38.487 0.065 0.000 1.516 88 N HN -0.004 nan 8.380 nan 0.000 0.503 89 V N 2.574 122.544 119.914 0.094 0.000 2.531 89 V HA 0.515 4.635 4.120 0.000 0.000 0.301 89 V C -0.215 175.903 176.094 0.040 0.000 1.034 89 V CA -0.601 61.731 62.300 0.054 0.000 0.865 89 V CB 1.415 33.295 31.823 0.095 0.000 0.995 89 V HN 0.478 nan 8.190 nan 0.000 0.424 90 L N 4.247 125.475 121.223 0.009 0.000 2.334 90 L HA 0.673 5.013 4.340 0.000 0.000 0.270 90 L C -1.097 175.812 176.870 0.065 0.000 1.018 90 L CA -0.869 53.987 54.840 0.027 0.000 0.811 90 L CB 1.833 43.885 42.059 -0.012 0.000 1.271 90 L HN 0.688 nan 8.230 nan 0.000 0.443 91 Y N 1.078 121.338 120.300 -0.067 0.000 2.457 91 Y HA 0.503 5.053 4.550 0.000 0.000 0.343 91 Y C -1.647 174.217 175.900 -0.059 0.000 0.994 91 Y CA -1.224 56.831 58.100 -0.074 0.000 1.031 91 Y CB 1.913 40.347 38.460 -0.043 0.000 1.246 91 Y HN 0.533 nan 8.280 nan 0.000 0.449 92 D N 4.224 124.245 120.400 -0.631 0.000 2.478 92 D HA 0.184 4.824 4.640 0.000 0.000 0.240 92 D C -1.187 174.781 176.300 -0.552 0.000 1.364 92 D CA -0.457 53.236 54.000 -0.513 0.000 0.987 92 D CB 0.826 41.478 40.800 -0.246 0.000 1.328 92 D HN 0.656 nan 8.370 nan 0.000 0.584 93 D N 2.063 122.103 120.400 -0.600 0.000 2.491 93 D HA 0.058 4.698 4.640 0.000 0.000 0.228 93 D C 0.218 176.417 176.300 -0.168 0.000 1.183 93 D CA 0.010 53.806 54.000 -0.340 0.000 0.827 93 D CB 0.188 40.828 40.800 -0.267 0.000 0.989 93 D HN 0.401 nan 8.370 nan 0.000 0.494 94 Q N 0.093 119.800 119.800 -0.155 0.000 2.115 94 Q HA 0.234 4.574 4.340 0.000 0.000 0.249 94 Q C -0.604 175.353 176.000 -0.071 0.000 0.830 94 Q CA -0.288 55.461 55.803 -0.090 0.000 1.104 94 Q CB 2.053 30.743 28.738 -0.080 0.000 1.207 94 Q HN 0.145 nan 8.270 nan 0.000 0.464 95 V N 0.574 120.442 119.914 -0.076 0.000 2.465 95 V HA 0.704 4.824 4.120 0.000 0.000 0.279 95 V C 0.090 176.168 176.094 -0.027 0.000 1.045 95 V CA -0.104 62.164 62.300 -0.053 0.000 0.938 95 V CB 1.126 32.911 31.823 -0.064 0.000 0.986 95 V HN 0.326 nan 8.190 nan 0.000 0.467 96 G N 4.919 113.711 108.800 -0.013 0.000 2.417 96 G HA2 0.570 4.530 3.960 0.000 0.000 0.334 96 G HA3 0.570 4.530 3.960 0.000 0.000 0.334 96 G C -1.155 173.753 174.900 0.015 0.000 1.150 96 G CA -0.712 44.389 45.100 0.002 0.000 0.923 96 G HN 0.796 nan 8.290 nan 0.000 0.485 97 K N 0.508 120.923 120.400 0.025 0.000 2.426 97 K HA 0.588 4.908 4.320 0.000 0.000 0.254 97 K C -1.607 175.025 176.600 0.054 0.000 0.936 97 K CA -0.655 55.655 56.287 0.038 0.000 0.801 97 K CB 2.371 34.890 32.500 0.031 0.000 1.139 97 K HN 0.368 nan 8.250 nan 0.000 0.424 98 V N 2.764 122.729 119.914 0.085 0.000 2.680 98 V HA 0.642 4.762 4.120 0.000 0.000 0.309 98 V C -1.435 174.769 176.094 0.184 0.000 1.052 98 V CA -0.212 62.153 62.300 0.110 0.000 0.908 98 V CB 2.185 34.062 31.823 0.090 0.000 1.001 98 V HN 0.875 nan 8.190 nan 0.000 0.431 99 S N 5.755 121.550 115.700 0.159 0.000 2.541 99 S HA 0.638 5.108 4.470 0.000 0.000 0.280 99 S C -1.212 173.490 174.600 0.171 0.000 1.112 99 S CA -0.449 57.843 58.200 0.153 0.000 0.925 99 S CB 1.671 64.903 63.200 0.052 0.000 1.067 99 S HN 0.846 nan 8.310 nan 0.000 0.479 100 L N 4.050 125.400 121.223 0.211 0.000 2.264 100 L HA 0.651 4.991 4.340 0.000 0.000 0.289 100 L C -0.997 175.854 176.870 -0.032 0.000 1.044 100 L CA -0.192 54.703 54.840 0.092 0.000 0.807 100 L CB 0.772 42.911 42.059 0.133 0.000 1.192 100 L HN 0.459 nan 8.230 nan 0.000 0.425 101 V N 5.252 125.139 119.914 -0.045 0.000 2.532 101 V HA 1.004 5.124 4.120 0.000 0.000 0.295 101 V C 0.599 176.651 176.094 -0.071 0.000 1.041 101 V CA 0.264 62.535 62.300 -0.050 0.000 0.926 101 V CB 0.851 32.659 31.823 -0.025 0.000 0.992 101 V HN 1.031 nan 8.190 nan 0.000 0.457 102 G N 2.124 110.884 108.800 -0.067 0.000 2.364 102 G HA2 0.747 4.707 3.960 0.000 0.000 0.286 102 G HA3 0.747 4.707 3.960 0.000 0.000 0.286 102 G C -1.519 173.349 174.900 -0.054 0.000 1.241 102 G CA 0.109 45.167 45.100 -0.070 0.000 0.887 102 G HN 1.343 nan 8.290 nan 0.000 0.484 103 A N -1.909 120.882 122.820 -0.049 0.000 2.488 103 A HA 0.825 5.145 4.320 0.000 0.000 0.295 103 A C 0.550 178.123 177.584 -0.018 0.000 1.045 103 A CA 0.827 52.845 52.037 -0.031 0.000 0.703 103 A CB 1.023 20.009 19.000 -0.022 0.000 1.271 103 A HN 2.738 nan 8.150 nan 0.000 0.400 104 G N 1.057 109.855 108.800 -0.004 0.000 2.142 104 G HA2 -0.198 3.762 3.960 0.000 0.000 0.225 104 G HA3 -0.198 3.762 3.960 0.000 0.000 0.225 104 G C 0.636 175.575 174.900 0.064 0.000 1.015 104 G CA 0.565 45.681 45.100 0.027 0.000 0.716 104 G HN 0.796 nan 8.290 nan 0.000 0.508 105 M N -0.524 119.091 119.600 0.024 0.000 2.492 105 M HA 0.114 4.594 4.480 0.000 0.000 0.262 105 M C 2.368 178.695 176.300 0.045 0.000 1.090 105 M CA 1.400 56.721 55.300 0.035 0.000 1.110 105 M CB -0.084 32.493 32.600 -0.038 0.000 1.407 105 M HN 0.339 nan 8.290 nan 0.000 0.470 106 K N 1.121 121.529 120.400 0.014 0.000 2.044 106 K HA -0.167 4.153 4.320 0.000 0.000 0.210 106 K C 1.739 178.325 176.600 -0.023 0.000 1.049 106 K CA 1.974 58.256 56.287 -0.008 0.000 0.927 106 K CB -0.049 32.439 32.500 -0.019 0.000 0.713 106 K HN 0.346 nan 8.250 nan 0.000 0.443 107 S N -0.197 115.476 115.700 -0.045 0.000 2.660 107 S HA -0.031 4.439 4.470 0.000 0.000 0.223 107 S C 0.028 174.377 174.600 -0.419 0.000 0.963 107 S CA -0.100 57.986 58.200 -0.190 0.000 0.932 107 S CB -0.234 62.839 63.200 -0.212 0.000 0.775 107 S HN 0.279 nan 8.310 nan 0.000 0.531 108 H N 1.564 120.630 119.070 -0.006 0.000 2.569 108 H HA 0.266 4.822 4.556 0.000 0.000 0.247 108 H C -2.238 173.097 175.328 0.011 0.000 1.346 108 H CA -1.550 54.502 56.048 0.006 0.000 1.502 108 H CB 1.333 31.099 29.762 0.007 0.000 1.512 108 H HN 0.251 nan 8.280 nan 0.000 0.502 109 P HA -0.083 nan 4.420 nan 0.000 0.223 109 P C 1.717 179.070 177.300 0.088 0.000 1.151 109 P CA 0.769 63.903 63.100 0.057 0.000 0.787 109 P CB 0.128 31.843 31.700 0.026 0.000 0.788 110 G N 0.618 109.487 108.800 0.114 0.000 2.462 110 G HA2 -0.223 3.737 3.960 0.000 0.000 0.220 110 G HA3 -0.223 3.737 3.960 0.000 0.000 0.220 110 G C 1.634 176.643 174.900 0.182 0.000 1.121 110 G CA 0.626 45.804 45.100 0.130 0.000 0.758 110 G HN 0.186 nan 8.290 nan 0.000 0.559 111 V N 0.729 120.755 119.914 0.187 0.000 2.295 111 V HA -0.179 3.941 4.120 0.000 0.000 0.246 111 V C 3.120 179.369 176.094 0.257 0.000 1.049 111 V CA 2.358 64.793 62.300 0.225 0.000 1.024 111 V CB -0.931 30.914 31.823 0.036 0.000 0.648 111 V HN 0.376 nan 8.190 nan 0.000 0.447 112 T N 0.286 114.922 114.554 0.138 0.000 2.746 112 T HA -0.143 4.207 4.350 0.000 0.000 0.267 112 T C 2.072 176.879 174.700 0.179 0.000 1.039 112 T CA 1.610 63.775 62.100 0.109 0.000 1.142 112 T CB -0.429 68.450 68.868 0.018 0.000 0.866 112 T HN 0.565 nan 8.240 nan 0.000 0.444 113 A N 1.639 124.547 122.820 0.148 0.000 1.883 113 A HA -0.169 4.151 4.320 0.000 0.000 0.217 113 A C 2.169 179.850 177.584 0.161 0.000 1.186 113 A CA 1.799 53.913 52.037 0.129 0.000 0.624 113 A CB -0.625 18.430 19.000 0.092 0.000 0.822 113 A HN 0.571 nan 8.150 nan 0.000 0.444 114 E N -1.631 118.689 120.200 0.200 0.000 2.204 114 E HA -0.137 4.213 4.350 0.000 0.000 0.194 114 E C 1.667 178.367 176.600 0.167 0.000 0.989 114 E CA 0.949 57.431 56.400 0.136 0.000 0.824 114 E CB -0.228 29.540 29.700 0.114 0.000 0.756 114 E HN 0.727 nan 8.360 nan 0.000 0.477 115 F N 1.130 121.233 119.950 0.254 0.000 2.051 115 F HA -0.274 4.253 4.527 0.000 0.000 0.296 115 F C 2.160 178.015 175.800 0.090 0.000 1.122 115 F CA 1.281 59.428 58.000 0.244 0.000 1.201 115 F CB 0.036 39.173 39.000 0.228 0.000 0.978 115 F HN -0.037 nan 8.300 nan 0.000 0.472 116 M N 0.421 120.263 119.600 0.403 0.000 2.108 116 M HA -0.224 4.256 4.480 0.000 0.000 0.261 116 M C 1.993 178.343 176.300 0.083 0.000 1.066 116 M CA 1.626 57.065 55.300 0.230 0.000 1.107 116 M CB -1.623 31.080 32.600 0.172 0.000 1.356 116 M HN 0.285 nan 8.290 nan 0.000 0.406 117 E N 0.302 120.534 120.200 0.054 0.000 2.110 117 E HA -0.098 4.252 4.350 0.000 0.000 0.193 117 E C 2.145 178.711 176.600 -0.057 0.000 0.988 117 E CA 1.186 57.584 56.400 -0.003 0.000 0.804 117 E CB -0.166 29.530 29.700 -0.008 0.000 0.745 117 E HN 0.534 nan 8.360 nan 0.000 0.458 118 A N 0.821 123.575 122.820 -0.111 0.000 1.902 118 A HA -0.174 4.146 4.320 0.000 0.000 0.217 118 A C 2.060 179.557 177.584 -0.144 0.000 1.181 118 A CA 1.155 53.087 52.037 -0.176 0.000 0.623 118 A CB -0.371 18.452 19.000 -0.294 0.000 0.818 118 A HN 0.106 nan 8.150 nan 0.000 0.443 119 L N -0.518 120.623 121.223 -0.137 0.000 2.109 119 L HA -0.022 4.318 4.340 0.000 0.000 0.207 119 L C 2.515 179.356 176.870 -0.048 0.000 1.086 119 L CA 1.816 56.597 54.840 -0.098 0.000 0.760 119 L CB -0.721 41.292 42.059 -0.076 0.000 0.910 119 L HN 0.497 nan 8.230 nan 0.000 0.437 120 R N -0.008 120.474 120.500 -0.029 0.000 2.083 120 R HA -0.195 4.145 4.340 0.000 0.000 0.237 120 R C 1.645 177.928 176.300 -0.028 0.000 1.137 120 R CA 2.038 58.127 56.100 -0.017 0.000 0.951 120 R CB -0.266 30.030 30.300 -0.007 0.000 0.851 120 R HN 0.304 nan 8.270 nan 0.000 0.434 121 D N 0.184 120.560 120.400 -0.041 0.000 2.219 121 D HA -0.103 4.537 4.640 0.000 0.000 0.205 121 D C 1.526 177.802 176.300 -0.041 0.000 0.970 121 D CA 1.282 55.257 54.000 -0.041 0.000 0.851 121 D CB 0.129 40.898 40.800 -0.052 0.000 0.943 121 D HN 0.333 nan 8.370 nan 0.000 0.488 122 V N -1.503 118.383 119.914 -0.047 0.000 3.499 122 V HA 0.205 4.325 4.120 0.000 0.000 0.308 122 V C 0.390 176.466 176.094 -0.030 0.000 1.319 122 V CA -0.182 62.095 62.300 -0.039 0.000 1.194 122 V CB -1.065 30.730 31.823 -0.046 0.000 1.072 122 V HN 0.001 nan 8.190 nan 0.000 0.426 123 N N -0.213 118.471 118.700 -0.025 0.000 2.727 123 N HA -0.171 4.569 4.740 0.000 0.000 0.249 123 N C -0.451 175.050 175.510 -0.015 0.000 1.048 123 N CA 0.999 54.038 53.050 -0.017 0.000 0.714 123 N CB -1.404 37.074 38.487 -0.015 0.000 0.959 123 N HN 0.560 nan 8.380 nan 0.000 0.544 124 V N 1.079 120.982 119.914 -0.018 0.000 2.394 124 V HA 0.339 4.459 4.120 0.000 0.000 0.282 124 V C 0.599 176.692 176.094 -0.001 0.000 1.031 124 V CA -0.815 61.477 62.300 -0.012 0.000 0.881 124 V CB 1.568 33.379 31.823 -0.020 0.000 0.982 124 V HN 0.441 nan 8.190 nan 0.000 0.451 125 N N 4.045 122.747 118.700 0.003 0.000 2.455 125 N HA 0.424 5.164 4.740 0.000 0.000 0.280 125 N C -0.760 174.762 175.510 0.021 0.000 1.055 125 N CA -0.290 52.766 53.050 0.011 0.000 0.961 125 N CB 0.863 39.353 38.487 0.005 0.000 1.121 125 N HN 0.605 nan 8.380 nan 0.000 0.476 126 I N 2.952 123.542 120.570 0.033 0.000 2.304 126 I HA 0.152 4.322 4.170 0.000 0.000 0.291 126 I C 0.970 177.105 176.117 0.030 0.000 1.018 126 I CA -0.159 61.170 61.300 0.049 0.000 1.260 126 I CB 1.230 39.278 38.000 0.080 0.000 1.390 126 I HN 0.675 nan 8.210 nan 0.000 0.475 127 E N 5.014 125.227 120.200 0.022 0.000 2.166 127 E HA 0.161 4.511 4.350 0.000 0.000 0.192 127 E C -0.547 176.055 176.600 0.004 0.000 0.967 127 E CA 0.637 57.041 56.400 0.006 0.000 0.840 127 E CB 0.446 30.143 29.700 -0.005 0.000 0.795 127 E HN 0.371 nan 8.360 nan 0.000 0.470 128 L N 0.382 121.611 121.223 0.009 0.000 2.393 128 L HA 0.480 4.820 4.340 0.000 0.000 0.260 128 L C -0.855 176.019 176.870 0.007 0.000 1.002 128 L CA -0.463 54.379 54.840 0.003 0.000 0.818 128 L CB 2.148 44.204 42.059 -0.004 0.000 1.369 128 L HN -0.086 nan 8.230 nan 0.000 0.412 129 I N 0.481 121.047 120.570 -0.007 0.000 2.608 129 I HA 0.682 4.852 4.170 0.000 0.000 0.295 129 I C -0.613 175.479 176.117 -0.041 0.000 1.049 129 I CA -0.479 60.803 61.300 -0.030 0.000 1.063 129 I CB 2.230 40.208 38.000 -0.036 0.000 1.248 129 I HN 0.503 nan 8.210 nan 0.000 0.424 130 S N 3.465 119.126 115.700 -0.065 0.000 2.689 130 S HA 0.633 5.103 4.470 0.000 0.000 0.274 130 S C -0.690 173.854 174.600 -0.094 0.000 1.176 130 S CA -0.425 57.739 58.200 -0.061 0.000 1.014 130 S CB 1.167 64.345 63.200 -0.037 0.000 1.071 130 S HN 0.811 nan 8.310 nan 0.000 0.478 131 T N 1.003 115.499 114.554 -0.096 0.000 2.901 131 T HA 0.921 5.271 4.350 0.000 0.000 0.293 131 T C -0.233 174.416 174.700 -0.085 0.000 1.084 131 T CA -0.259 61.769 62.100 -0.119 0.000 1.008 131 T CB 1.654 70.430 68.868 -0.153 0.000 1.170 131 T HN 1.168 nan 8.240 nan 0.000 0.509 132 S N -0.216 115.433 115.700 -0.086 0.000 2.752 132 S HA 0.448 4.918 4.470 0.000 0.000 0.284 132 S C 0.535 175.098 174.600 -0.063 0.000 1.189 132 S CA -0.876 57.286 58.200 -0.063 0.000 0.835 132 S CB 1.125 64.294 63.200 -0.053 0.000 1.192 132 S HN 0.705 nan 8.310 nan 0.000 0.506 133 E N 0.383 120.555 120.200 -0.046 0.000 2.267 133 E HA -0.083 4.267 4.350 0.000 0.000 0.197 133 E C 1.460 178.033 176.600 -0.044 0.000 0.998 133 E CA 1.732 58.109 56.400 -0.038 0.000 0.830 133 E CB -0.352 29.332 29.700 -0.026 0.000 0.751 133 E HN 0.710 nan 8.360 nan 0.000 0.491 134 I N -3.057 117.483 120.570 -0.049 0.000 4.227 134 I HA 0.295 4.465 4.170 0.000 0.000 0.334 134 I C 0.525 176.606 176.117 -0.060 0.000 1.341 134 I CA -0.332 60.939 61.300 -0.049 0.000 1.123 134 I CB 0.728 38.706 38.000 -0.037 0.000 1.097 134 I HN -0.217 nan 8.210 nan 0.000 0.399 135 R N 1.767 122.221 120.500 -0.075 0.000 2.522 135 R HA 0.530 4.870 4.340 0.000 0.000 0.273 135 R C -1.924 174.295 176.300 -0.135 0.000 1.133 135 R CA -0.557 55.491 56.100 -0.088 0.000 0.969 135 R CB 1.937 32.200 30.300 -0.062 0.000 1.235 135 R HN 0.242 nan 8.270 nan 0.000 0.433 136 I N 3.645 124.097 120.570 -0.197 0.000 2.307 136 I HA 0.260 4.430 4.170 0.000 0.000 0.287 136 I C -0.367 175.533 176.117 -0.362 0.000 1.054 136 I CA -0.314 60.763 61.300 -0.371 0.000 1.218 136 I CB 1.752 39.370 38.000 -0.636 0.000 1.398 136 I HN 0.476 nan 8.210 nan 0.000 0.475 137 S N 5.499 121.062 115.700 -0.228 0.000 2.509 137 S HA 0.751 5.221 4.470 0.000 0.000 0.297 137 S C -0.271 174.286 174.600 -0.072 0.000 1.118 137 S CA -0.684 57.461 58.200 -0.092 0.000 1.074 137 S CB 2.248 65.423 63.200 -0.042 0.000 1.038 137 S HN 0.449 nan 8.310 nan 0.000 0.498 138 V N 0.655 120.601 119.914 0.053 0.000 3.049 138 V HA 0.670 4.790 4.120 0.000 0.000 0.309 138 V C -1.286 174.852 176.094 0.074 0.000 1.148 138 V CA -1.086 61.260 62.300 0.076 0.000 0.990 138 V CB 1.401 33.331 31.823 0.178 0.000 1.039 138 V HN 0.751 nan 8.190 nan 0.000 0.430 139 L N 5.245 126.494 121.223 0.045 0.000 2.295 139 L HA 0.731 5.071 4.340 0.000 0.000 0.285 139 L C -0.214 176.672 176.870 0.026 0.000 1.035 139 L CA -0.579 54.277 54.840 0.027 0.000 0.806 139 L CB 1.573 43.635 42.059 0.005 0.000 1.214 139 L HN 0.803 nan 8.230 nan 0.000 0.426 140 I N -0.472 120.110 120.570 0.020 0.000 3.516 140 I HA 0.600 4.770 4.170 0.000 0.000 0.307 140 I C -0.582 175.532 176.117 -0.004 0.000 1.157 140 I CA -1.288 60.019 61.300 0.012 0.000 0.983 140 I CB 1.515 39.528 38.000 0.021 0.000 1.351 140 I HN 0.416 nan 8.210 nan 0.000 0.484 141 R N 2.134 122.629 120.500 -0.008 0.000 2.537 141 R HA 0.121 4.461 4.340 0.000 0.000 0.280 141 R C 1.309 177.602 176.300 -0.011 0.000 1.058 141 R CA 0.137 56.227 56.100 -0.016 0.000 1.057 141 R CB -0.135 30.155 30.300 -0.017 0.000 0.973 141 R HN 0.800 nan 8.270 nan 0.000 0.438 142 E N 1.103 121.294 120.200 -0.015 0.000 2.209 142 E HA -0.243 4.107 4.350 0.000 0.000 0.196 142 E C -0.053 176.544 176.600 -0.006 0.000 0.993 142 E CA 1.421 57.816 56.400 -0.009 0.000 0.819 142 E CB 0.045 29.738 29.700 -0.012 0.000 0.745 142 E HN 0.418 nan 8.360 nan 0.000 0.477 143 D N 1.374 121.769 120.400 -0.009 0.000 2.178 143 D HA -0.118 4.522 4.640 0.000 0.000 0.202 143 D C 1.211 177.507 176.300 -0.006 0.000 0.974 143 D CA 1.040 55.036 54.000 -0.007 0.000 0.841 143 D CB -0.226 40.568 40.800 -0.009 0.000 0.953 143 D HN 0.218 nan 8.370 nan 0.000 0.478 144 D N -0.214 120.182 120.400 -0.006 0.000 2.363 144 D HA -0.048 4.592 4.640 0.000 0.000 0.220 144 D C 1.980 178.278 176.300 -0.004 0.000 0.994 144 D CA -0.054 53.942 54.000 -0.007 0.000 0.890 144 D CB 0.141 40.937 40.800 -0.007 0.000 0.906 144 D HN 0.097 nan 8.370 nan 0.000 0.530 145 L N 1.223 122.447 121.223 0.001 0.000 1.990 145 L HA -0.202 4.138 4.340 0.000 0.000 0.213 145 L C 1.661 178.537 176.870 0.010 0.000 1.072 145 L CA 1.806 56.651 54.840 0.008 0.000 0.755 145 L CB -0.644 41.423 42.059 0.013 0.000 0.889 145 L HN -0.102 nan 8.230 nan 0.000 0.432 146 D N -1.072 119.334 120.400 0.009 0.000 2.117 146 D HA -0.139 4.501 4.640 0.000 0.000 0.197 146 D C 2.185 178.491 176.300 0.009 0.000 0.987 146 D CA 1.401 55.409 54.000 0.014 0.000 0.829 146 D CB -0.119 40.685 40.800 0.008 0.000 0.961 146 D HN 0.389 nan 8.370 nan 0.000 0.460 147 A N 0.623 123.441 122.820 -0.003 0.000 1.902 147 A HA -0.008 4.312 4.320 0.000 0.000 0.217 147 A C 2.258 179.827 177.584 -0.025 0.000 1.181 147 A CA 2.090 54.119 52.037 -0.013 0.000 0.623 147 A CB -0.842 18.147 19.000 -0.018 0.000 0.818 147 A HN 0.232 nan 8.150 nan 0.000 0.443 148 A N 0.051 122.852 122.820 -0.031 0.000 1.858 148 A HA 0.120 4.440 4.320 0.000 0.000 0.216 148 A C 2.562 180.105 177.584 -0.069 0.000 1.190 148 A CA 2.384 54.382 52.037 -0.066 0.000 0.617 148 A CB -1.251 17.717 19.000 -0.052 0.000 0.827 148 A HN 1.124 nan 8.150 nan 0.000 0.443 149 A N -0.442 122.371 122.820 -0.012 0.000 1.873 149 A HA -0.251 4.069 4.320 0.000 0.000 0.218 149 A C 2.291 179.945 177.584 0.117 0.000 1.193 149 A CA 2.061 54.123 52.037 0.041 0.000 0.629 149 A CB -0.639 18.431 19.000 0.116 0.000 0.826 149 A HN 0.557 nan 8.150 nan 0.000 0.447 150 R N -0.574 119.984 120.500 0.098 0.000 2.094 150 R HA -0.180 4.160 4.340 0.000 0.000 0.239 150 R C 2.386 178.709 176.300 0.038 0.000 1.137 150 R CA 1.697 57.848 56.100 0.086 0.000 0.943 150 R CB -0.482 29.833 30.300 0.026 0.000 0.850 150 R HN 0.482 nan 8.270 nan 0.000 0.433 151 A N 0.907 123.708 122.820 -0.031 0.000 1.902 151 A HA -0.145 4.175 4.320 0.000 0.000 0.217 151 A C 2.237 179.737 177.584 -0.141 0.000 1.181 151 A CA 1.309 53.292 52.037 -0.091 0.000 0.623 151 A CB -0.522 18.407 19.000 -0.119 0.000 0.818 151 A HN 0.344 nan 8.150 nan 0.000 0.443 152 L N -1.640 119.492 121.223 -0.153 0.000 2.056 152 L HA -0.160 4.180 4.340 0.000 0.000 0.207 152 L C 2.671 179.513 176.870 -0.048 0.000 1.078 152 L CA 1.179 55.926 54.840 -0.155 0.000 0.749 152 L CB -0.795 41.162 42.059 -0.170 0.000 0.901 152 L HN 0.455 nan 8.230 nan 0.000 0.433 153 H N -0.241 118.837 119.070 0.013 0.000 2.319 153 H HA -0.222 4.334 4.556 0.000 0.000 0.299 153 H C 2.212 177.538 175.328 -0.003 0.000 1.092 153 H CA 2.093 58.161 56.048 0.033 0.000 1.302 153 H CB 0.077 29.848 29.762 0.013 0.000 1.373 153 H HN 0.346 nan 8.280 nan 0.000 0.497 154 E N 0.997 121.236 120.200 0.065 0.000 2.047 154 E HA -0.182 4.168 4.350 0.000 0.000 0.191 154 E C 2.363 178.905 176.600 -0.096 0.000 0.987 154 E CA 1.381 57.774 56.400 -0.012 0.000 0.799 154 E CB -0.067 29.611 29.700 -0.036 0.000 0.752 154 E HN 0.227 nan 8.360 nan 0.000 0.449 155 Q N -0.364 119.296 119.800 -0.234 0.000 2.061 155 Q HA -0.092 4.248 4.340 0.000 0.000 0.204 155 Q C 1.171 176.887 176.000 -0.473 0.000 0.984 155 Q CA 2.014 57.535 55.803 -0.470 0.000 0.846 155 Q CB -0.308 27.928 28.738 -0.836 0.000 0.902 155 Q HN 0.469 nan 8.270 nan 0.000 0.421 156 F N -0.038 119.903 119.950 -0.015 0.000 2.641 156 F HA 0.239 4.766 4.527 0.000 0.000 0.302 156 F C 0.158 175.963 175.800 0.008 0.000 1.098 156 F CA -0.519 57.477 58.000 -0.006 0.000 1.318 156 F CB 0.510 39.502 39.000 -0.014 0.000 1.035 156 F HN -0.074 nan 8.300 nan 0.000 0.551 157 Q N 0.942 120.816 119.800 0.123 0.000 2.439 157 Q HA -0.213 4.127 4.340 0.000 0.000 0.325 157 Q C 0.717 176.790 176.000 0.123 0.000 1.372 157 Q CA 0.566 56.427 55.803 0.097 0.000 0.909 157 Q CB -1.962 26.815 28.738 0.064 0.000 1.167 157 Q HN 0.593 nan 8.270 nan 0.000 0.418 158 L N -1.394 119.936 121.223 0.178 0.000 2.265 158 L HA 0.246 4.586 4.340 0.000 0.000 0.195 158 L C 1.145 178.130 176.870 0.192 0.000 1.083 158 L CA 0.701 55.659 54.840 0.197 0.000 0.798 158 L CB 0.030 42.231 42.059 0.236 0.000 0.989 158 L HN 0.533 nan 8.230 nan 0.000 0.472 159 G N 0.163 109.115 108.800 0.254 0.000 3.421 159 G HA2 0.154 4.114 3.960 0.000 0.000 0.656 159 G HA3 0.154 4.114 3.960 0.000 0.000 0.656 159 G C -0.255 174.529 174.900 -0.194 0.000 1.007 159 G CA -0.254 44.843 45.100 -0.004 0.000 0.811 159 G HN 0.626 nan 8.290 nan 0.000 0.433 160 G N 0.000 108.443 108.800 -0.596 0.000 5.446 160 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 160 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 160 G CA 0.000 44.802 45.100 -0.497 0.000 0.502 160 G HN 0.000 nan 8.290 nan 0.000 0.925