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 1t57_1_B DATA FIRST_RESID 2 DATA SEQUENCE EKKICYFEEP GKENTERVLE LVGERADQLG IRNFVVASVS GETALRLSEX DATA SEQUENCE VEGNIVSVTH HAGFREKGQL ELEDEARDAL LERGVNVYAG SHALSGVGRG DATA SEQUENCE ISNRFGGVTP VEIXAETLRX VSQGFKVCVE IAIXAADAGL IPVDEEVIAI DATA SEQUENCE GGTAWGADTA LVLTPAHXNS VFDLRIHEVI AXPRP 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.599 176.600 -0.001 0.000 1.382 2 E CA 0.000 56.402 56.400 0.003 0.000 0.976 2 E CB 0.000 29.703 29.700 0.004 0.000 0.812 3 K N 2.533 122.931 120.400 -0.003 0.000 2.400 3 K HA 0.446 4.763 4.320 -0.005 0.000 0.246 3 K C -0.680 175.908 176.600 -0.021 0.000 0.995 3 K CA -1.070 55.210 56.287 -0.012 0.000 0.840 3 K CB 2.206 34.697 32.500 -0.015 0.000 1.293 3 K HN 0.499 nan 8.250 nan 0.000 0.445 4 K N 0.921 121.302 120.400 -0.032 0.000 2.118 4 K HA 0.559 4.876 4.320 -0.005 0.000 0.264 4 K C -0.346 176.197 176.600 -0.096 0.000 1.000 4 K CA -0.615 55.641 56.287 -0.051 0.000 0.929 4 K CB 1.241 33.715 32.500 -0.044 0.000 1.021 4 K HN 0.587 nan 8.250 nan 0.000 0.463 5 I N 0.865 121.338 120.570 -0.161 0.000 2.802 5 I HA 0.299 4.466 4.170 -0.005 0.000 0.298 5 I C -1.619 174.235 176.117 -0.437 0.000 1.176 5 I CA -0.971 60.147 61.300 -0.303 0.000 1.025 5 I CB 2.066 39.842 38.000 -0.374 0.000 1.243 5 I HN 0.909 nan 8.210 nan 0.000 0.424 6 C N 6.510 125.493 119.300 -0.529 0.000 2.322 6 C HA 0.550 5.007 4.460 -0.005 0.000 0.324 6 C C -0.856 173.639 174.990 -0.824 0.000 1.284 6 C CA -0.232 58.439 59.018 -0.579 0.000 1.606 6 C CB 0.102 27.525 27.740 -0.528 0.000 2.251 6 C HN 0.662 nan 8.230 nan 0.000 0.502 7 Y N 4.858 124.953 120.300 -0.343 0.000 2.417 7 Y HA 0.402 4.949 4.550 -0.005 0.000 0.336 7 Y C 0.322 176.072 175.900 -0.249 0.000 0.961 7 Y CA -0.466 57.475 58.100 -0.265 0.000 1.215 7 Y CB 0.359 38.755 38.460 -0.107 0.000 1.120 7 Y HN 0.599 nan 8.280 nan 0.000 0.499 8 F N 2.376 122.409 119.950 0.140 0.000 2.578 8 F HA -0.025 4.499 4.527 -0.005 0.000 0.381 8 F C 1.773 177.635 175.800 0.102 0.000 1.069 8 F CA 0.011 58.070 58.000 0.098 0.000 1.231 8 F CB 0.768 39.812 39.000 0.072 0.000 1.086 8 F HN 0.628 nan 8.300 nan 0.000 0.564 9 E N 1.327 121.686 120.200 0.264 0.000 2.171 9 E HA -0.194 4.153 4.350 -0.005 0.000 0.197 9 E C -0.122 176.566 176.600 0.146 0.000 0.997 9 E CA 1.263 57.760 56.400 0.162 0.000 0.810 9 E CB 0.207 29.982 29.700 0.125 0.000 0.738 9 E HN 0.510 nan 8.360 nan 0.000 0.467 10 E N 0.397 120.699 120.200 0.170 0.000 2.356 10 E HA 0.388 4.735 4.350 -0.005 0.000 0.275 10 E C -2.613 174.066 176.600 0.131 0.000 0.904 10 E CA -2.598 53.876 56.400 0.123 0.000 0.757 10 E CB 2.045 31.793 29.700 0.080 0.000 1.232 10 E HN 0.006 nan 8.360 nan 0.000 0.442 11 P HA 0.500 nan 4.420 nan 0.000 0.275 11 P C -0.062 177.256 177.300 0.031 0.000 1.266 11 P CA 0.119 63.271 63.100 0.087 0.000 0.793 11 P CB 0.632 32.381 31.700 0.080 0.000 1.074 12 G N -0.500 108.304 108.800 0.006 0.000 2.373 12 G HA2 -0.127 3.830 3.960 -0.005 0.000 0.634 12 G HA3 -0.127 3.830 3.960 -0.005 0.000 0.634 12 G C 0.379 175.261 174.900 -0.031 0.000 1.267 12 G CA -0.009 45.095 45.100 0.006 0.000 1.008 12 G HN 0.546 nan 8.290 nan 0.000 0.497 13 K N -0.336 120.077 120.400 0.023 0.000 2.103 13 K HA -0.020 4.298 4.320 -0.005 0.000 0.204 13 K C 2.134 178.696 176.600 -0.063 0.000 1.052 13 K CA 1.593 57.885 56.287 0.008 0.000 0.945 13 K CB -0.184 32.361 32.500 0.075 0.000 0.722 13 K HN 0.424 nan 8.250 nan 0.000 0.443 14 E N 1.433 121.595 120.200 -0.063 0.000 2.169 14 E HA -0.252 4.096 4.350 -0.005 0.000 0.202 14 E C 1.096 177.593 176.600 -0.172 0.000 1.016 14 E CA 1.366 57.715 56.400 -0.084 0.000 0.817 14 E CB -0.162 29.503 29.700 -0.058 0.000 0.736 14 E HN 0.414 nan 8.360 nan 0.000 0.462 15 N N -0.365 118.141 118.700 -0.324 0.000 2.463 15 N HA -0.041 4.696 4.740 -0.005 0.000 0.181 15 N C 1.521 176.768 175.510 -0.440 0.000 1.078 15 N CA 0.826 53.481 53.050 -0.657 0.000 0.902 15 N CB -0.199 37.412 38.487 -1.461 0.000 0.970 15 N HN 0.152 nan 8.380 nan 0.000 0.451 16 T N 1.301 115.723 114.554 -0.221 0.000 2.685 16 T HA -0.157 4.190 4.350 -0.005 0.000 0.268 16 T C 1.649 176.312 174.700 -0.062 0.000 1.034 16 T CA 1.188 63.222 62.100 -0.111 0.000 1.149 16 T CB 0.017 68.851 68.868 -0.057 0.000 0.860 16 T HN 0.199 nan 8.240 nan 0.000 0.449 17 E N 0.882 121.049 120.200 -0.055 0.000 2.031 17 E HA -0.070 4.277 4.350 -0.005 0.000 0.193 17 E C 2.559 179.173 176.600 0.023 0.000 0.994 17 E CA 0.748 57.139 56.400 -0.015 0.000 0.800 17 E CB -0.280 29.413 29.700 -0.012 0.000 0.752 17 E HN 0.212 nan 8.360 nan 0.000 0.447 18 R N 0.710 121.241 120.500 0.052 0.000 2.094 18 R HA -0.135 4.202 4.340 -0.005 0.000 0.239 18 R C 2.440 178.855 176.300 0.192 0.000 1.137 18 R CA 1.072 57.265 56.100 0.156 0.000 0.943 18 R CB -0.974 29.521 30.300 0.325 0.000 0.850 18 R HN 0.096 nan 8.270 nan 0.000 0.433 19 V N 1.686 121.740 119.914 0.233 0.000 2.324 19 V HA -0.271 3.846 4.120 -0.005 0.000 0.250 19 V C 2.497 178.659 176.094 0.114 0.000 1.060 19 V CA 1.754 64.184 62.300 0.218 0.000 1.042 19 V CB -0.458 31.471 31.823 0.177 0.000 0.650 19 V HN 0.309 nan 8.190 nan 0.000 0.450 20 L N -0.572 120.691 121.223 0.067 0.000 2.217 20 L HA -0.127 4.210 4.340 -0.005 0.000 0.211 20 L C 2.546 179.438 176.870 0.035 0.000 1.107 20 L CA 1.355 56.216 54.840 0.035 0.000 0.783 20 L CB -0.524 41.535 42.059 -0.000 0.000 0.919 20 L HN 0.453 nan 8.230 nan 0.000 0.442 21 E N 0.625 120.854 120.200 0.048 0.000 2.107 21 E HA -0.162 4.185 4.350 -0.005 0.000 0.191 21 E C 2.306 178.935 176.600 0.048 0.000 0.982 21 E CA 0.833 57.258 56.400 0.041 0.000 0.809 21 E CB 0.134 29.862 29.700 0.046 0.000 0.756 21 E HN 0.469 nan 8.360 nan 0.000 0.459 22 L N 0.133 121.392 121.223 0.061 0.000 2.217 22 L HA -0.109 4.229 4.340 -0.005 0.000 0.211 22 L C 2.402 179.309 176.870 0.061 0.000 1.107 22 L CA 0.240 55.108 54.840 0.047 0.000 0.783 22 L CB -0.135 41.945 42.059 0.034 0.000 0.919 22 L HN 0.010 nan 8.230 nan 0.000 0.442 23 V N 0.377 120.342 119.914 0.086 0.000 2.343 23 V HA -0.227 3.891 4.120 -0.005 0.000 0.247 23 V C 2.602 178.794 176.094 0.163 0.000 1.051 23 V CA 2.069 64.454 62.300 0.141 0.000 1.036 23 V CB -1.232 30.691 31.823 0.166 0.000 0.654 23 V HN 0.568 nan 8.190 nan 0.000 0.451 24 G N -0.383 108.474 108.800 0.094 0.000 2.453 24 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.215 24 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.215 24 G C 1.382 176.328 174.900 0.077 0.000 1.201 24 G CA 0.965 46.111 45.100 0.076 0.000 0.784 24 G HN 0.573 nan 8.290 nan 0.000 0.545 25 E N 0.013 120.245 120.200 0.052 0.000 2.013 25 E HA -0.206 4.142 4.350 -0.005 0.000 0.202 25 E C 2.601 179.225 176.600 0.040 0.000 1.018 25 E CA 1.195 57.617 56.400 0.037 0.000 0.834 25 E CB -0.208 29.506 29.700 0.023 0.000 0.770 25 E HN 0.160 nan 8.360 nan 0.000 0.459 26 R N 1.066 121.589 120.500 0.038 0.000 2.112 26 R HA -0.210 4.127 4.340 -0.005 0.000 0.242 26 R C 2.154 178.470 176.300 0.026 0.000 1.137 26 R CA 2.000 58.113 56.100 0.023 0.000 0.944 26 R CB -1.051 29.259 30.300 0.016 0.000 0.857 26 R HN 0.245 nan 8.270 nan 0.000 0.435 27 A N -0.027 122.832 122.820 0.066 0.000 1.884 27 A HA -0.277 4.040 4.320 -0.005 0.000 0.219 27 A C 2.101 179.717 177.584 0.053 0.000 1.197 27 A CA 2.310 54.386 52.037 0.066 0.000 0.637 27 A CB -1.107 18.061 19.000 0.280 0.000 0.827 27 A HN 0.578 nan 8.150 nan 0.000 0.450 28 D N -1.552 118.890 120.400 0.069 0.000 2.144 28 D HA -0.146 4.492 4.640 -0.005 0.000 0.200 28 D C 2.106 178.417 176.300 0.018 0.000 0.978 28 D CA 1.270 55.297 54.000 0.044 0.000 0.833 28 D CB -0.166 40.660 40.800 0.043 0.000 0.961 28 D HN 0.567 nan 8.370 nan 0.000 0.470 29 Q N -0.841 118.967 119.800 0.013 0.000 2.364 29 Q HA -0.068 4.269 4.340 -0.005 0.000 0.209 29 Q C 1.413 177.406 176.000 -0.011 0.000 0.977 29 Q CA 0.786 56.590 55.803 0.001 0.000 0.885 29 Q CB 0.183 28.920 28.738 -0.000 0.000 0.941 29 Q HN 0.397 nan 8.270 nan 0.000 0.464 30 L N -2.924 118.290 121.223 -0.016 0.000 2.749 30 L HA 0.301 4.639 4.340 -0.005 0.000 0.242 30 L C 0.955 177.801 176.870 -0.039 0.000 1.103 30 L CA 0.294 55.113 54.840 -0.035 0.000 0.906 30 L CB 0.972 43.000 42.059 -0.050 0.000 1.228 30 L HN 0.214 nan 8.230 nan 0.000 0.517 31 G N 1.695 110.480 108.800 -0.025 0.000 2.182 31 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.248 31 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.248 31 G C -0.040 174.831 174.900 -0.049 0.000 1.042 31 G CA -0.221 44.865 45.100 -0.024 0.000 0.775 31 G HN 0.220 nan 8.290 nan 0.000 0.501 32 I N 0.179 120.701 120.570 -0.081 0.000 2.352 32 I HA 0.354 4.522 4.170 -0.005 0.000 0.290 32 I C 1.434 177.444 176.117 -0.179 0.000 1.036 32 I CA -0.694 60.502 61.300 -0.174 0.000 1.336 32 I CB 0.948 38.779 38.000 -0.280 0.000 1.407 32 I HN 0.349 nan 8.210 nan 0.000 0.497 33 R N 3.498 123.923 120.500 -0.125 0.000 2.546 33 R HA 0.343 4.681 4.340 -0.005 0.000 0.320 33 R C -0.522 175.768 176.300 -0.017 0.000 1.021 33 R CA -0.361 55.742 56.100 0.005 0.000 1.088 33 R CB -0.193 30.129 30.300 0.036 0.000 1.278 33 R HN 0.354 nan 8.270 nan 0.000 0.557 34 N N 1.199 119.739 118.700 -0.266 0.000 2.442 34 N HA 0.296 5.033 4.740 -0.005 0.000 0.274 34 N C -1.604 173.668 175.510 -0.397 0.000 1.002 34 N CA -0.342 52.593 53.050 -0.191 0.000 0.910 34 N CB 1.405 39.800 38.487 -0.153 0.000 1.244 34 N HN -0.001 nan 8.380 nan 0.000 0.492 35 F N 0.590 120.526 119.950 -0.024 0.000 2.529 35 F HA 0.441 4.966 4.527 -0.004 0.000 0.320 35 F C 0.134 175.916 175.800 -0.031 0.000 1.118 35 F CA -0.907 57.078 58.000 -0.026 0.000 0.915 35 F CB 1.769 40.758 39.000 -0.019 0.000 1.161 35 F HN -0.015 nan 8.300 nan 0.000 0.445 36 V N 4.397 124.385 119.914 0.123 0.000 2.349 36 V HA 0.555 4.672 4.120 -0.005 0.000 0.284 36 V C -0.532 175.591 176.094 0.048 0.000 1.014 36 V CA -0.801 61.529 62.300 0.050 0.000 0.826 36 V CB 1.303 33.117 31.823 -0.016 0.000 1.009 36 V HN 0.559 nan 8.190 nan 0.000 0.431 37 V N 2.119 122.059 119.914 0.044 0.000 2.769 37 V HA 0.906 5.023 4.120 -0.005 0.000 0.312 37 V C 0.406 176.498 176.094 -0.003 0.000 1.058 37 V CA -0.971 61.343 62.300 0.023 0.000 0.952 37 V CB 1.831 33.667 31.823 0.021 0.000 1.019 37 V HN 0.880 nan 8.190 nan 0.000 0.445 38 A N 2.076 124.882 122.820 -0.022 0.000 2.280 38 A HA 0.736 5.053 4.320 -0.005 0.000 0.320 38 A C 0.023 177.571 177.584 -0.060 0.000 1.366 38 A CA -0.243 51.760 52.037 -0.057 0.000 0.938 38 A CB 0.659 19.614 19.000 -0.075 0.000 1.157 38 A HN 0.911 nan 8.150 nan 0.000 0.536 39 S N 2.149 117.809 115.700 -0.066 0.000 2.733 39 S HA 0.376 4.843 4.470 -0.005 0.000 0.294 39 S C 0.303 174.849 174.600 -0.091 0.000 1.149 39 S CA -0.161 58.006 58.200 -0.055 0.000 1.034 39 S CB 1.544 64.729 63.200 -0.025 0.000 1.015 39 S HN 1.152 nan 8.310 nan 0.000 0.486 40 V N 5.002 124.843 119.914 -0.122 0.000 2.685 40 V HA 0.084 4.201 4.120 -0.005 0.000 0.244 40 V C 2.085 178.151 176.094 -0.046 0.000 1.054 40 V CA 2.308 64.509 62.300 -0.164 0.000 1.076 40 V CB 0.066 31.673 31.823 -0.360 0.000 0.725 40 V HN 0.941 nan 8.190 nan 0.000 0.467 41 S N -0.513 115.185 115.700 -0.003 0.000 2.425 41 S HA 0.261 4.728 4.470 -0.005 0.000 0.225 41 S C 1.720 176.313 174.600 -0.011 0.000 1.024 41 S CA 1.352 59.552 58.200 -0.000 0.000 0.951 41 S CB 0.658 63.852 63.200 -0.009 0.000 0.796 41 S HN 1.605 nan 8.310 nan 0.000 0.498 42 G N 0.760 109.552 108.800 -0.013 0.000 2.231 42 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.206 42 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.206 42 G C 0.558 175.449 174.900 -0.016 0.000 0.996 42 G CA 0.395 45.486 45.100 -0.014 0.000 0.645 42 G HN 0.477 nan 8.290 nan 0.000 0.498 43 E N 0.107 120.297 120.200 -0.016 0.000 2.273 43 E HA -0.116 4.231 4.350 -0.005 0.000 0.198 43 E C 2.233 178.822 176.600 -0.018 0.000 1.002 43 E CA 1.774 58.162 56.400 -0.020 0.000 0.828 43 E CB 0.011 29.698 29.700 -0.022 0.000 0.747 43 E HN 0.553 nan 8.360 nan 0.000 0.491 44 T N -0.550 113.996 114.554 -0.013 0.000 2.953 44 T HA 0.099 4.446 4.350 -0.005 0.000 0.247 44 T C 1.808 176.493 174.700 -0.025 0.000 1.029 44 T CA 0.682 62.773 62.100 -0.016 0.000 1.144 44 T CB -0.064 68.801 68.868 -0.006 0.000 0.870 44 T HN 0.233 nan 8.240 nan 0.000 0.446 45 A N 1.449 124.256 122.820 -0.021 0.000 1.978 45 A HA -0.038 4.279 4.320 -0.005 0.000 0.220 45 A C 2.205 179.766 177.584 -0.039 0.000 1.170 45 A CA 1.339 53.361 52.037 -0.026 0.000 0.636 45 A CB -0.798 18.195 19.000 -0.012 0.000 0.810 45 A HN 0.408 nan 8.150 nan 0.000 0.448 46 L N -0.181 121.023 121.223 -0.033 0.000 1.973 46 L HA -0.124 4.213 4.340 -0.005 0.000 0.208 46 L C 2.437 179.280 176.870 -0.045 0.000 1.073 46 L CA 2.073 56.891 54.840 -0.036 0.000 0.746 46 L CB -0.555 41.487 42.059 -0.028 0.000 0.891 46 L HN 0.337 nan 8.230 nan 0.000 0.433 47 R N -0.717 119.759 120.500 -0.041 0.000 2.211 47 R HA -0.198 4.139 4.340 -0.005 0.000 0.240 47 R C 2.096 178.359 176.300 -0.063 0.000 1.144 47 R CA 1.695 57.768 56.100 -0.045 0.000 0.992 47 R CB -0.617 29.661 30.300 -0.036 0.000 0.869 47 R HN 0.431 nan 8.270 nan 0.000 0.462 48 L N 0.168 121.343 121.223 -0.080 0.000 2.202 48 L HA -0.020 4.317 4.340 -0.005 0.000 0.205 48 L C 2.068 178.837 176.870 -0.167 0.000 1.083 48 L CA 1.340 56.102 54.840 -0.131 0.000 0.790 48 L CB -0.100 41.872 42.059 -0.145 0.000 0.942 48 L HN 0.055 nan 8.230 nan 0.000 0.452 49 S N -0.583 115.042 115.700 -0.125 0.000 2.500 49 S HA -0.121 4.347 4.470 -0.005 0.000 0.239 49 S C 0.669 175.211 174.600 -0.097 0.000 0.989 49 S CA 0.561 58.691 58.200 -0.116 0.000 0.951 49 S CB -0.976 62.181 63.200 -0.071 0.000 0.759 49 S HN 0.744 nan 8.310 nan 0.000 0.523 53 E N -0.469 119.684 120.200 -0.078 0.000 2.393 53 E HA 0.861 5.208 4.350 -0.005 0.000 0.273 53 E C 0.098 176.732 176.600 0.057 0.000 0.918 53 E CA 0.085 56.471 56.400 -0.023 0.000 0.773 53 E CB 2.344 32.043 29.700 -0.002 0.000 1.275 53 E HN 1.749 nan 8.360 nan 0.000 0.451 54 G N 1.998 110.838 108.800 0.067 0.000 2.113 54 G HA2 -0.135 3.822 3.960 -0.005 0.000 0.082 54 G HA3 -0.135 3.822 3.960 -0.005 0.000 0.082 54 G C -1.294 173.669 174.900 0.105 0.000 1.155 54 G CA -0.461 44.708 45.100 0.115 0.000 1.241 54 G HN 0.459 nan 8.290 nan 0.000 0.453 55 N N 1.070 119.866 118.700 0.160 0.000 2.569 55 N HA 0.605 5.342 4.740 -0.005 0.000 0.254 55 N C -0.795 174.811 175.510 0.161 0.000 1.004 55 N CA -0.498 52.622 53.050 0.116 0.000 0.904 55 N CB 0.549 39.080 38.487 0.073 0.000 1.165 55 N HN 0.504 nan 8.380 nan 0.000 0.513 56 I N 3.272 123.902 120.570 0.100 0.000 2.307 56 I HA 0.289 4.456 4.170 -0.005 0.000 0.289 56 I C -0.364 175.789 176.117 0.061 0.000 1.021 56 I CA -1.039 60.315 61.300 0.089 0.000 1.224 56 I CB 1.386 39.390 38.000 0.008 0.000 1.376 56 I HN 0.097 nan 8.210 nan 0.000 0.470 57 V N 5.146 125.100 119.914 0.066 0.000 2.370 57 V HA 0.239 4.357 4.120 -0.005 0.000 0.279 57 V C 0.310 176.431 176.094 0.046 0.000 1.029 57 V CA -0.326 62.000 62.300 0.043 0.000 0.870 57 V CB 1.417 33.246 31.823 0.011 0.000 0.984 57 V HN 0.758 nan 8.190 nan 0.000 0.451 58 S N 4.604 120.336 115.700 0.054 0.000 2.433 58 S HA 0.656 5.123 4.470 -0.005 0.000 0.310 58 S C -0.614 174.032 174.600 0.077 0.000 1.097 58 S CA -0.464 57.763 58.200 0.045 0.000 1.103 58 S CB 1.163 64.380 63.200 0.028 0.000 0.992 58 S HN 0.473 nan 8.310 nan 0.000 0.469 59 V N 4.636 124.588 119.914 0.063 0.000 2.427 59 V HA 0.572 4.689 4.120 -0.005 0.000 0.286 59 V C 0.684 176.790 176.094 0.020 0.000 1.034 59 V CA -0.492 61.869 62.300 0.102 0.000 0.893 59 V CB 1.665 33.544 31.823 0.093 0.000 0.982 59 V HN 0.896 nan 8.190 nan 0.000 0.452 60 T N 2.236 116.806 114.554 0.027 0.000 2.927 60 T HA 0.465 4.812 4.350 -0.005 0.000 0.286 60 T C -0.148 174.574 174.700 0.036 0.000 1.040 60 T CA -0.457 61.622 62.100 -0.035 0.000 1.010 60 T CB 0.823 69.681 68.868 -0.016 0.000 1.177 60 T HN 0.799 nan 8.240 nan 0.000 0.546 61 H N 0.547 119.600 119.070 -0.029 0.000 2.913 61 H HA 0.127 4.681 4.556 -0.005 0.000 0.365 61 H C 0.539 175.998 175.328 0.219 0.000 1.155 61 H CA 0.111 56.200 56.048 0.069 0.000 1.417 61 H CB 0.303 29.947 29.762 -0.196 0.000 1.386 61 H HN 0.684 nan 8.280 nan 0.000 0.614 62 H N -0.224 119.079 119.070 0.387 0.000 2.679 62 H HA 0.370 4.924 4.556 -0.003 0.000 0.369 62 H C -0.159 175.250 175.328 0.135 0.000 1.178 62 H CA -0.665 55.489 56.048 0.176 0.000 1.419 62 H CB 0.555 30.361 29.762 0.074 0.000 1.458 62 H HN 0.686 nan 8.280 nan 0.000 0.605 63 A N 2.185 124.988 122.820 -0.029 0.000 2.580 63 A HA 0.339 4.656 4.320 -0.005 0.000 0.244 63 A C 1.324 178.776 177.584 -0.220 0.000 1.045 63 A CA 0.327 52.312 52.037 -0.086 0.000 0.761 63 A CB -1.424 17.559 19.000 -0.027 0.000 0.962 63 A HN 1.670 nan 8.150 nan 0.000 0.512 64 G N 1.557 110.271 108.800 -0.144 0.000 2.402 64 G HA2 -0.188 3.769 3.960 -0.005 0.000 0.241 64 G HA3 -0.188 3.769 3.960 -0.005 0.000 0.241 64 G C -0.072 174.664 174.900 -0.274 0.000 0.871 64 G CA 0.551 45.570 45.100 -0.135 0.000 1.232 64 G HN 1.748 nan 8.290 nan 0.000 0.369 65 F N 1.923 121.668 119.950 -0.341 0.000 2.640 65 F HA 0.343 4.867 4.527 -0.006 0.000 0.285 65 F C 2.255 177.989 175.800 -0.110 0.000 1.031 65 F CA 0.677 58.487 58.000 -0.317 0.000 1.240 65 F CB 0.274 39.082 39.000 -0.319 0.000 1.011 65 F HN 0.374 nan 8.300 nan 0.000 0.656 66 R N 0.130 120.741 120.500 0.186 0.000 2.105 66 R HA 0.145 4.483 4.340 -0.005 0.000 0.214 66 R C -0.520 175.798 176.300 0.029 0.000 1.091 66 R CA 0.877 57.053 56.100 0.126 0.000 1.007 66 R CB 0.287 30.719 30.300 0.219 0.000 0.912 66 R HN 0.010 nan 8.270 nan 0.000 0.450 67 E N 1.905 122.121 120.200 0.027 0.000 2.343 67 E HA 0.083 4.431 4.350 -0.005 0.000 0.260 67 E C -1.318 175.272 176.600 -0.017 0.000 0.908 67 E CA -0.512 55.889 56.400 0.001 0.000 0.814 67 E CB 1.747 31.457 29.700 0.016 0.000 1.302 67 E HN 0.298 nan 8.360 nan 0.000 0.408 68 K N 0.398 120.777 120.400 -0.036 0.000 2.606 68 K HA 0.082 4.400 4.320 -0.005 0.000 0.279 68 K C 0.957 177.542 176.600 -0.026 0.000 0.961 68 K CA 0.840 57.103 56.287 -0.040 0.000 1.002 68 K CB 0.169 32.649 32.500 -0.033 0.000 0.871 68 K HN 0.608 nan 8.250 nan 0.000 0.508 69 G N 1.566 110.350 108.800 -0.027 0.000 4.890 69 G HA2 -0.374 3.583 3.960 -0.005 0.000 0.221 69 G HA3 -0.374 3.583 3.960 -0.005 0.000 0.221 69 G C -0.420 174.471 174.900 -0.015 0.000 1.472 69 G CA 0.436 45.527 45.100 -0.016 0.000 0.962 69 G HN 1.049 nan 8.290 nan 0.000 0.671 70 Q N 1.168 120.963 119.800 -0.008 0.000 2.241 70 Q HA 0.769 5.106 4.340 -0.005 0.000 0.254 70 Q C -0.078 175.926 176.000 0.007 0.000 0.917 70 Q CA -0.862 54.941 55.803 0.000 0.000 0.919 70 Q CB 2.204 30.947 28.738 0.008 0.000 1.237 70 Q HN 0.669 nan 8.270 nan 0.000 0.434 71 L N 3.060 124.288 121.223 0.008 0.000 2.349 71 L HA 0.126 4.463 4.340 -0.005 0.000 0.275 71 L C 0.236 177.130 176.870 0.040 0.000 1.115 71 L CA -0.301 54.552 54.840 0.022 0.000 0.820 71 L CB 0.932 42.997 42.059 0.011 0.000 1.135 71 L HN 0.852 nan 8.230 nan 0.000 0.445 72 E N 3.222 123.464 120.200 0.071 0.000 2.510 72 E HA -0.079 4.268 4.350 -0.005 0.000 0.202 72 E C -0.596 176.029 176.600 0.043 0.000 1.072 72 E CA 0.291 56.737 56.400 0.077 0.000 0.883 72 E CB -0.076 29.703 29.700 0.131 0.000 0.818 72 E HN 0.248 nan 8.360 nan 0.000 0.548 73 L N 1.241 122.480 121.223 0.027 0.000 2.322 73 L HA 0.263 4.600 4.340 -0.005 0.000 0.281 73 L C -0.591 176.284 176.870 0.008 0.000 1.014 73 L CA -0.517 54.330 54.840 0.012 0.000 0.815 73 L CB 1.246 43.309 42.059 0.006 0.000 1.247 73 L HN -0.168 nan 8.230 nan 0.000 0.421 74 E N 3.046 123.249 120.200 0.004 0.000 2.231 74 E HA 0.139 4.487 4.350 -0.005 0.000 0.277 74 E C -0.372 176.229 176.600 0.000 0.000 0.999 74 E CA -0.570 55.831 56.400 0.002 0.000 0.827 74 E CB 1.243 30.943 29.700 -0.000 0.000 1.101 74 E HN 0.560 nan 8.360 nan 0.000 0.393 75 D N 1.867 122.267 120.400 0.001 0.000 2.411 75 D HA -0.156 4.482 4.640 -0.005 0.000 0.226 75 D C 1.305 177.605 176.300 -0.000 0.000 0.988 75 D CA 0.876 54.877 54.000 0.001 0.000 0.938 75 D CB 0.132 40.932 40.800 0.001 0.000 0.883 75 D HN 0.478 nan 8.370 nan 0.000 0.525 76 E N 0.422 120.621 120.200 -0.002 0.000 2.107 76 E HA -0.031 4.317 4.350 -0.005 0.000 0.191 76 E C 1.848 178.445 176.600 -0.005 0.000 0.982 76 E CA 1.168 57.565 56.400 -0.004 0.000 0.809 76 E CB -0.004 29.692 29.700 -0.006 0.000 0.756 76 E HN 0.196 nan 8.360 nan 0.000 0.459 77 A N -0.172 122.645 122.820 -0.005 0.000 2.063 77 A HA 0.126 4.444 4.320 -0.005 0.000 0.211 77 A C 2.016 179.599 177.584 -0.002 0.000 1.177 77 A CA 0.374 52.408 52.037 -0.006 0.000 0.759 77 A CB -0.191 18.805 19.000 -0.008 0.000 0.857 77 A HN 0.103 nan 8.150 nan 0.000 0.468 78 R N -0.236 120.265 120.500 0.001 0.000 2.355 78 R HA -0.153 4.185 4.340 -0.005 0.000 0.219 78 R C 0.195 176.499 176.300 0.006 0.000 1.107 78 R CA 1.561 57.665 56.100 0.006 0.000 1.021 78 R CB -0.044 30.259 30.300 0.006 0.000 0.852 78 R HN 0.491 nan 8.270 nan 0.000 0.475 79 D N -1.276 119.125 120.400 0.002 0.000 2.514 79 D HA 0.109 4.746 4.640 -0.005 0.000 0.249 79 D C 1.340 177.640 176.300 -0.001 0.000 1.036 79 D CA 0.726 54.727 54.000 0.002 0.000 0.911 79 D CB 0.077 40.877 40.800 0.001 0.000 1.145 79 D HN 0.152 nan 8.370 nan 0.000 0.495 80 A N 0.251 123.069 122.820 -0.003 0.000 2.178 80 A HA -0.042 4.275 4.320 -0.005 0.000 0.218 80 A C 1.766 179.346 177.584 -0.007 0.000 1.157 80 A CA 1.033 53.066 52.037 -0.007 0.000 0.689 80 A CB -0.428 18.566 19.000 -0.010 0.000 0.787 80 A HN 0.237 nan 8.150 nan 0.000 0.465 81 L N -1.721 119.500 121.223 -0.004 0.000 2.577 81 L HA 0.165 4.502 4.340 -0.005 0.000 0.225 81 L C 1.807 178.679 176.870 0.003 0.000 1.053 81 L CA -0.144 54.695 54.840 -0.003 0.000 0.866 81 L CB -0.085 41.974 42.059 0.000 0.000 1.132 81 L HN 0.170 nan 8.230 nan 0.000 0.486 82 L N 0.811 122.038 121.223 0.006 0.000 2.456 82 L HA -0.140 4.197 4.340 -0.005 0.000 0.224 82 L C 2.314 179.188 176.870 0.007 0.000 1.148 82 L CA 1.524 56.370 54.840 0.010 0.000 0.825 82 L CB -0.507 41.559 42.059 0.012 0.000 0.937 82 L HN 0.380 nan 8.230 nan 0.000 0.450 83 E N 0.479 120.680 120.200 0.002 0.000 2.086 83 E HA -0.122 4.225 4.350 -0.005 0.000 0.190 83 E C 1.916 178.514 176.600 -0.002 0.000 0.975 83 E CA 0.761 57.160 56.400 -0.000 0.000 0.813 83 E CB -0.013 29.685 29.700 -0.003 0.000 0.768 83 E HN 0.238 nan 8.360 nan 0.000 0.457 84 R N -0.050 120.446 120.500 -0.005 0.000 2.346 84 R HA 0.127 4.464 4.340 -0.005 0.000 0.199 84 R C 0.972 177.268 176.300 -0.006 0.000 1.015 84 R CA 0.645 56.739 56.100 -0.010 0.000 1.058 84 R CB -0.115 30.174 30.300 -0.017 0.000 0.921 84 R HN 0.422 nan 8.270 nan 0.000 0.475 85 G N 0.672 109.473 108.800 0.001 0.000 2.179 85 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.260 85 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.260 85 G C 0.297 175.204 174.900 0.012 0.000 0.977 85 G CA 0.138 45.242 45.100 0.007 0.000 0.641 85 G HN 0.182 nan 8.290 nan 0.000 0.533 86 V N 1.834 121.753 119.914 0.008 0.000 2.521 86 V HA 0.266 4.383 4.120 -0.005 0.000 0.286 86 V C 0.648 176.758 176.094 0.027 0.000 1.034 86 V CA -0.801 61.508 62.300 0.014 0.000 1.045 86 V CB 1.019 32.844 31.823 0.005 0.000 0.974 86 V HN 0.352 nan 8.190 nan 0.000 0.480 87 N N 3.282 122.004 118.700 0.037 0.000 2.530 87 N HA 0.337 5.075 4.740 -0.005 0.000 0.273 87 N C -0.555 174.996 175.510 0.068 0.000 1.173 87 N CA -0.147 52.933 53.050 0.051 0.000 0.967 87 N CB 1.753 40.269 38.487 0.048 0.000 1.109 87 N HN 0.438 nan 8.380 nan 0.000 0.453 88 V N 3.093 123.058 119.914 0.086 0.000 2.448 88 V HA 0.330 4.447 4.120 -0.005 0.000 0.295 88 V C -0.996 175.201 176.094 0.172 0.000 1.025 88 V CA -0.718 61.642 62.300 0.099 0.000 0.859 88 V CB 0.980 32.837 31.823 0.056 0.000 0.988 88 V HN 0.561 nan 8.190 nan 0.000 0.431 89 Y N 3.523 123.833 120.300 0.017 0.000 2.406 89 Y HA 0.774 5.321 4.550 -0.005 0.000 0.340 89 Y C -0.217 175.705 175.900 0.036 0.000 0.975 89 Y CA -0.618 57.497 58.100 0.026 0.000 1.056 89 Y CB 1.952 40.427 38.460 0.025 0.000 1.210 89 Y HN 0.714 nan 8.280 nan 0.000 0.448 90 A N 3.753 126.256 122.820 -0.529 0.000 2.343 90 A HA 0.911 5.228 4.320 -0.005 0.000 0.308 90 A C -0.564 176.653 177.584 -0.613 0.000 1.092 90 A CA 0.090 51.925 52.037 -0.337 0.000 0.751 90 A CB 0.946 19.858 19.000 -0.147 0.000 1.203 90 A HN 1.209 nan 8.150 nan 0.000 0.452 91 G N 0.052 108.704 108.800 -0.246 0.000 2.619 91 G HA2 0.593 4.551 3.960 -0.005 0.000 0.305 91 G HA3 0.593 4.551 3.960 -0.005 0.000 0.305 91 G C -0.564 174.451 174.900 0.192 0.000 1.330 91 G CA 0.144 45.186 45.100 -0.096 0.000 0.789 91 G HN 1.458 nan 8.290 nan 0.000 0.487 92 S N -0.254 115.554 115.700 0.180 0.000 2.465 92 S HA 0.352 4.820 4.470 -0.005 0.000 0.279 92 S C 0.039 174.775 174.600 0.227 0.000 1.201 92 S CA -0.568 57.719 58.200 0.145 0.000 1.053 92 S CB 0.056 63.288 63.200 0.054 0.000 0.953 92 S HN 0.593 nan 8.310 nan 0.000 0.488 93 H N 2.036 121.102 119.070 -0.007 0.000 3.192 93 H HA 0.038 4.591 4.556 -0.005 0.000 0.295 93 H C 1.410 176.743 175.328 0.007 0.000 0.943 93 H CA -0.015 56.042 56.048 0.015 0.000 1.416 93 H CB 0.401 30.158 29.762 -0.008 0.000 1.434 93 H HN 0.910 nan 8.280 nan 0.000 0.565 94 A N 4.205 127.102 122.820 0.127 0.000 2.168 94 A HA -0.077 4.240 4.320 -0.005 0.000 0.215 94 A C 1.477 179.083 177.584 0.038 0.000 1.152 94 A CA 0.695 52.771 52.037 0.064 0.000 0.716 94 A CB 0.182 19.203 19.000 0.035 0.000 0.794 94 A HN 0.447 nan 8.150 nan 0.000 0.465 95 L N -0.708 120.549 121.223 0.057 0.000 2.928 95 L HA 0.344 4.681 4.340 -0.005 0.000 0.246 95 L C 0.929 177.831 176.870 0.054 0.000 1.239 95 L CA 0.577 55.442 54.840 0.041 0.000 1.035 95 L CB -0.175 41.908 42.059 0.040 0.000 1.360 95 L HN 0.263 nan 8.230 nan 0.000 0.529 96 S N -2.207 113.524 115.700 0.051 0.000 4.403 96 S HA 0.642 5.110 4.470 -0.005 0.000 0.183 96 S C 0.860 175.458 174.600 -0.004 0.000 1.070 96 S CA 0.153 58.368 58.200 0.025 0.000 1.145 96 S CB 0.086 63.294 63.200 0.013 0.000 1.585 96 S HN 0.361 nan 8.310 nan 0.000 0.634 97 G N 1.520 110.308 108.800 -0.020 0.000 2.539 97 G HA2 -0.280 3.678 3.960 -0.005 0.000 0.256 97 G HA3 -0.280 3.678 3.960 -0.005 0.000 0.256 97 G C 0.697 175.571 174.900 -0.044 0.000 1.233 97 G CA 0.085 45.169 45.100 -0.026 0.000 0.936 97 G HN 0.736 nan 8.290 nan 0.000 0.571 98 V N 1.921 121.824 119.914 -0.019 0.000 2.488 98 V HA 0.119 4.236 4.120 -0.005 0.000 0.246 98 V C 3.226 179.319 176.094 -0.001 0.000 1.046 98 V CA 2.798 65.092 62.300 -0.010 0.000 1.053 98 V CB -0.973 30.852 31.823 0.003 0.000 0.679 98 V HN 1.577 nan 8.190 nan 0.000 0.458 99 G N 0.546 109.347 108.800 0.001 0.000 2.550 99 G HA2 -0.405 3.552 3.960 -0.005 0.000 0.222 99 G HA3 -0.405 3.552 3.960 -0.005 0.000 0.222 99 G C 1.627 176.534 174.900 0.011 0.000 1.113 99 G CA 1.476 46.581 45.100 0.008 0.000 0.748 99 G HN 0.434 nan 8.290 nan 0.000 0.585 100 R N 0.836 121.331 120.500 -0.008 0.000 2.073 100 R HA 0.023 4.361 4.340 -0.005 0.000 0.234 100 R C 2.729 179.021 176.300 -0.013 0.000 1.134 100 R CA 2.027 58.114 56.100 -0.021 0.000 0.952 100 R CB -1.250 29.012 30.300 -0.064 0.000 0.850 100 R HN 0.235 nan 8.270 nan 0.000 0.433 101 G N 0.724 109.518 108.800 -0.009 0.000 2.421 101 G HA2 -0.204 3.754 3.960 -0.005 0.000 0.216 101 G HA3 -0.204 3.754 3.960 -0.005 0.000 0.216 101 G C 1.565 176.495 174.900 0.050 0.000 1.171 101 G CA 1.054 46.158 45.100 0.006 0.000 0.775 101 G HN 0.329 nan 8.290 nan 0.000 0.543 102 I N 1.050 121.673 120.570 0.087 0.000 2.052 102 I HA -0.235 3.932 4.170 -0.005 0.000 0.235 102 I C 2.906 179.153 176.117 0.218 0.000 1.046 102 I CA 1.632 63.049 61.300 0.195 0.000 1.308 102 I CB -0.661 37.414 38.000 0.125 0.000 1.031 102 I HN 0.095 nan 8.210 nan 0.000 0.395 103 S N 0.814 116.588 115.700 0.123 0.000 2.488 103 S HA -0.146 4.321 4.470 -0.005 0.000 0.246 103 S C 1.558 176.196 174.600 0.063 0.000 0.992 103 S CA 0.969 59.228 58.200 0.099 0.000 0.963 103 S CB -0.476 62.754 63.200 0.050 0.000 0.754 103 S HN 0.404 nan 8.310 nan 0.000 0.519 104 N N 0.763 119.485 118.700 0.038 0.000 2.395 104 N HA 0.036 4.773 4.740 -0.005 0.000 0.175 104 N C 1.769 177.254 175.510 -0.042 0.000 1.029 104 N CA 0.438 53.481 53.050 -0.012 0.000 0.897 104 N CB -0.021 38.447 38.487 -0.032 0.000 0.991 104 N HN 0.478 nan 8.380 nan 0.000 0.441 105 R N 0.045 120.513 120.500 -0.053 0.000 2.041 105 R HA 0.070 4.407 4.340 -0.005 0.000 0.221 105 R C 1.732 177.858 176.300 -0.291 0.000 1.196 105 R CA 0.890 56.849 56.100 -0.234 0.000 0.969 105 R CB -0.448 29.620 30.300 -0.387 0.000 0.858 105 R HN -0.061 nan 8.270 nan 0.000 0.444 106 F N 0.277 120.219 119.950 -0.013 0.000 2.186 106 F HA 0.203 4.728 4.527 -0.003 0.000 0.299 106 F C 1.645 177.439 175.800 -0.010 0.000 1.090 106 F CA 1.354 59.347 58.000 -0.010 0.000 1.307 106 F CB -0.121 38.874 39.000 -0.008 0.000 1.019 106 F HN 0.548 nan 8.300 nan 0.000 0.489 107 G N -0.289 108.604 108.800 0.156 0.000 2.130 107 G HA2 -0.112 3.845 3.960 -0.005 0.000 0.216 107 G HA3 -0.112 3.845 3.960 -0.005 0.000 0.216 107 G C 0.625 175.571 174.900 0.078 0.000 0.999 107 G CA -0.098 45.052 45.100 0.083 0.000 0.686 107 G HN 0.770 nan 8.290 nan 0.000 0.515 108 G N -1.326 107.528 108.800 0.090 0.000 3.365 108 G HA2 0.850 4.807 3.960 -0.005 0.000 0.185 108 G HA3 0.850 4.807 3.960 -0.005 0.000 0.185 108 G C -0.182 174.740 174.900 0.036 0.000 1.565 108 G CA 0.469 45.600 45.100 0.051 0.000 0.984 108 G HN 1.408 nan 8.290 nan 0.000 0.604 109 V N -1.552 118.377 119.914 0.024 0.000 2.924 109 V HA 0.574 4.692 4.120 -0.005 0.000 0.300 109 V C -0.371 175.731 176.094 0.013 0.000 1.227 109 V CA -0.766 61.546 62.300 0.020 0.000 0.954 109 V CB 1.021 32.856 31.823 0.020 0.000 1.055 109 V HN 0.775 nan 8.190 nan 0.000 0.429 110 T N 2.488 117.050 114.554 0.013 0.000 2.912 110 T HA 0.520 4.867 4.350 -0.005 0.000 0.280 110 T C -1.771 172.939 174.700 0.018 0.000 0.989 110 T CA -1.736 60.369 62.100 0.008 0.000 0.995 110 T CB 1.888 70.760 68.868 0.006 0.000 1.077 110 T HN 0.547 nan 8.240 nan 0.000 0.531 111 P HA -0.134 nan 4.420 nan 0.000 0.215 111 P C 1.629 178.954 177.300 0.041 0.000 1.157 111 P CA 1.427 64.550 63.100 0.037 0.000 0.874 111 P CB -0.201 31.524 31.700 0.042 0.000 0.790 112 V N -1.232 118.697 119.914 0.025 0.000 2.515 112 V HA -0.214 3.904 4.120 -0.005 0.000 0.250 112 V C 1.775 177.887 176.094 0.029 0.000 1.058 112 V CA 1.805 64.115 62.300 0.017 0.000 1.064 112 V CB -1.480 30.343 31.823 -0.001 0.000 0.675 112 V HN 0.105 nan 8.190 nan 0.000 0.461 113 E N 0.527 120.744 120.200 0.029 0.000 2.268 113 E HA 0.049 4.396 4.350 -0.005 0.000 0.195 113 E C 1.011 177.634 176.600 0.039 0.000 0.995 113 E CA 0.832 57.252 56.400 0.033 0.000 0.836 113 E CB -0.109 29.607 29.700 0.026 0.000 0.763 113 E HN 0.666 nan 8.360 nan 0.000 0.491 117 E N 1.038 121.270 120.200 0.053 0.000 2.118 117 E HA -0.096 4.251 4.350 -0.005 0.000 0.195 117 E C 1.828 178.449 176.600 0.034 0.000 0.992 117 E CA 2.383 58.807 56.400 0.041 0.000 0.804 117 E CB -0.361 29.358 29.700 0.032 0.000 0.741 117 E HN 0.584 nan 8.360 nan 0.000 0.458 118 T N 0.511 115.089 114.554 0.040 0.000 2.708 118 T HA -0.119 4.228 4.350 -0.005 0.000 0.266 118 T C 1.791 176.501 174.700 0.016 0.000 1.037 118 T CA 1.306 63.423 62.100 0.028 0.000 1.146 118 T CB -0.264 68.631 68.868 0.046 0.000 0.865 118 T HN 0.142 nan 8.240 nan 0.000 0.435 119 L N -0.044 121.216 121.223 0.063 0.000 2.191 119 L HA -0.001 4.336 4.340 -0.005 0.000 0.212 119 L C 1.733 178.630 176.870 0.046 0.000 1.103 119 L CA 0.875 55.775 54.840 0.100 0.000 0.769 119 L CB -0.314 41.887 42.059 0.237 0.000 0.908 119 L HN 0.125 nan 8.230 nan 0.000 0.438 123 S N -0.717 114.981 115.700 -0.003 0.000 2.611 123 S HA 0.411 4.878 4.470 -0.005 0.000 0.270 123 S C -0.017 174.660 174.600 0.128 0.000 1.131 123 S CA 0.193 58.451 58.200 0.097 0.000 0.826 123 S CB 1.330 64.632 63.200 0.171 0.000 1.095 123 S HN 0.316 nan 8.310 nan 0.000 0.461 124 Q N 1.068 120.931 119.800 0.106 0.000 2.083 124 Q HA 0.083 4.420 4.340 -0.005 0.000 0.198 124 Q C 2.130 178.196 176.000 0.111 0.000 0.969 124 Q CA 2.067 57.924 55.803 0.091 0.000 0.838 124 Q CB -0.982 27.787 28.738 0.052 0.000 0.900 124 Q HN 0.960 nan 8.270 nan 0.000 0.436 125 G N 0.138 109.008 108.800 0.117 0.000 2.442 125 G HA2 -0.268 3.689 3.960 -0.005 0.000 0.219 125 G HA3 -0.268 3.689 3.960 -0.005 0.000 0.219 125 G C 1.342 176.317 174.900 0.125 0.000 1.141 125 G CA 0.409 45.569 45.100 0.100 0.000 0.763 125 G HN 0.328 nan 8.290 nan 0.000 0.554 126 F N 1.468 121.439 119.950 0.034 0.000 2.126 126 F HA -0.085 4.440 4.527 -0.003 0.000 0.299 126 F C 2.645 178.455 175.800 0.016 0.000 1.096 126 F CA 2.096 60.112 58.000 0.028 0.000 1.255 126 F CB 0.144 39.165 39.000 0.034 0.000 0.997 126 F HN 0.076 nan 8.300 nan 0.000 0.479 127 K N 0.555 121.120 120.400 0.276 0.000 2.025 127 K HA -0.143 4.175 4.320 -0.005 0.000 0.207 127 K C 2.254 178.887 176.600 0.054 0.000 1.049 127 K CA 1.628 58.018 56.287 0.170 0.000 0.933 127 K CB -0.959 31.628 32.500 0.146 0.000 0.714 127 K HN 0.339 nan 8.250 nan 0.000 0.438 128 V N 1.215 121.147 119.914 0.030 0.000 2.490 128 V HA -0.234 3.884 4.120 -0.005 0.000 0.250 128 V C 2.303 178.368 176.094 -0.049 0.000 1.061 128 V CA 1.965 64.255 62.300 -0.017 0.000 1.064 128 V CB -0.627 31.181 31.823 -0.026 0.000 0.670 128 V HN 0.468 nan 8.190 nan 0.000 0.461 129 C N -0.057 119.201 119.300 -0.070 0.000 2.413 129 C HA -0.118 4.339 4.460 -0.005 0.000 0.276 129 C C 2.658 177.572 174.990 -0.128 0.000 1.248 129 C CA 1.517 60.467 59.018 -0.113 0.000 1.742 129 C CB -1.083 26.546 27.740 -0.186 0.000 2.017 129 C HN 0.564 nan 8.230 nan 0.000 0.481 130 V N 0.376 120.209 119.914 -0.136 0.000 2.358 130 V HA -0.219 3.898 4.120 -0.005 0.000 0.246 130 V C 2.322 178.372 176.094 -0.073 0.000 1.047 130 V CA 2.149 64.382 62.300 -0.112 0.000 1.035 130 V CB -0.827 30.953 31.823 -0.071 0.000 0.658 130 V HN 0.594 nan 8.190 nan 0.000 0.452 131 E N 0.671 120.842 120.200 -0.049 0.000 2.017 131 E HA -0.222 4.126 4.350 -0.005 0.000 0.193 131 E C 2.213 178.787 176.600 -0.044 0.000 0.997 131 E CA 2.046 58.425 56.400 -0.034 0.000 0.804 131 E CB -0.220 29.466 29.700 -0.023 0.000 0.757 131 E HN 0.744 nan 8.360 nan 0.000 0.448 132 I N -1.463 119.073 120.570 -0.057 0.000 2.454 132 I HA -0.159 4.008 4.170 -0.005 0.000 0.254 132 I C 2.356 178.431 176.117 -0.071 0.000 1.156 132 I CA 1.307 62.575 61.300 -0.054 0.000 1.433 132 I CB -0.496 37.473 38.000 -0.051 0.000 1.082 132 I HN 0.030 nan 8.210 nan 0.000 0.432 133 A N 2.429 125.200 122.820 -0.082 0.000 1.877 133 A HA 0.015 4.333 4.320 -0.005 0.000 0.216 133 A C 1.599 179.121 177.584 -0.103 0.000 1.186 133 A CA 1.091 53.068 52.037 -0.099 0.000 0.620 133 A CB -0.822 18.111 19.000 -0.112 0.000 0.822 133 A HN 0.487 nan 8.150 nan 0.000 0.443 137 A N 0.917 123.669 122.820 -0.115 0.000 1.873 137 A HA -0.209 4.109 4.320 -0.005 0.000 0.218 137 A C 1.563 179.249 177.584 0.171 0.000 1.193 137 A CA 2.365 54.353 52.037 -0.082 0.000 0.629 137 A CB -0.728 18.122 19.000 -0.249 0.000 0.826 137 A HN 0.476 nan 8.150 nan 0.000 0.447 138 D N -0.217 120.292 120.400 0.181 0.000 2.178 138 D HA 0.007 4.644 4.640 -0.005 0.000 0.202 138 D C 1.867 178.182 176.300 0.025 0.000 0.974 138 D CA 1.348 55.442 54.000 0.157 0.000 0.841 138 D CB -0.307 40.550 40.800 0.095 0.000 0.953 138 D HN 0.460 nan 8.370 nan 0.000 0.478 139 A N -0.100 122.678 122.820 -0.070 0.000 2.238 139 A HA 0.375 4.693 4.320 -0.005 0.000 0.208 139 A C 1.802 179.352 177.584 -0.057 0.000 1.177 139 A CA 0.961 52.934 52.037 -0.107 0.000 0.804 139 A CB -0.337 18.373 19.000 -0.483 0.000 0.823 139 A HN 0.224 nan 8.150 nan 0.000 0.482 140 G N -1.039 107.755 108.800 -0.011 0.000 2.166 140 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.260 140 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.260 140 G C 0.625 175.515 174.900 -0.017 0.000 0.986 140 G CA 0.507 45.617 45.100 0.016 0.000 0.683 140 G HN 0.374 nan 8.290 nan 0.000 0.527 141 L N 0.089 121.270 121.223 -0.070 0.000 2.554 141 L HA 0.399 4.737 4.340 -0.005 0.000 0.226 141 L C 1.566 178.406 176.870 -0.050 0.000 1.137 141 L CA 1.383 56.183 54.840 -0.066 0.000 0.863 141 L CB -1.231 40.758 42.059 -0.117 0.000 0.985 141 L HN 0.731 nan 8.230 nan 0.000 0.451 142 I N -4.743 115.795 120.570 -0.053 0.000 3.004 142 I HA 0.491 4.658 4.170 -0.005 0.000 0.305 142 I C -2.876 173.207 176.117 -0.057 0.000 1.312 142 I CA -2.091 59.176 61.300 -0.054 0.000 0.992 142 I CB 1.716 39.671 38.000 -0.075 0.000 1.282 142 I HN -0.281 nan 8.210 nan 0.000 0.449 143 P HA 0.253 nan 4.420 nan 0.000 0.272 143 P C 0.067 177.306 177.300 -0.102 0.000 1.230 143 P CA -0.342 62.723 63.100 -0.059 0.000 0.788 143 P CB 1.146 32.816 31.700 -0.050 0.000 0.949 144 V N 0.758 120.609 119.914 -0.104 0.000 3.346 144 V HA 0.080 4.198 4.120 -0.005 0.000 0.309 144 V C 0.364 176.413 176.094 -0.075 0.000 1.457 144 V CA 0.396 62.606 62.300 -0.150 0.000 1.069 144 V CB -0.122 31.533 31.823 -0.280 0.000 0.944 144 V HN 0.664 nan 8.190 nan 0.000 0.449 145 D N -0.760 119.612 120.400 -0.046 0.000 2.673 145 D HA 0.211 4.848 4.640 -0.005 0.000 0.278 145 D C 0.130 176.414 176.300 -0.027 0.000 1.393 145 D CA -0.046 53.939 54.000 -0.025 0.000 0.805 145 D CB 0.612 41.403 40.800 -0.014 0.000 1.110 145 D HN 0.413 nan 8.370 nan 0.000 0.476 146 E N 0.244 120.423 120.200 -0.035 0.000 2.390 146 E HA 0.259 4.607 4.350 -0.005 0.000 0.277 146 E C -0.826 175.747 176.600 -0.044 0.000 0.939 146 E CA -0.722 55.652 56.400 -0.044 0.000 0.769 146 E CB 2.416 32.085 29.700 -0.051 0.000 1.251 146 E HN 0.033 nan 8.360 nan 0.000 0.450 147 E N 0.592 120.759 120.200 -0.056 0.000 2.392 147 E HA 0.386 4.733 4.350 -0.005 0.000 0.256 147 E C -0.690 175.855 176.600 -0.092 0.000 1.145 147 E CA -0.221 56.155 56.400 -0.040 0.000 0.929 147 E CB 1.188 30.847 29.700 -0.069 0.000 0.998 147 E HN 0.057 nan 8.360 nan 0.000 0.442 148 V N 1.652 121.505 119.914 -0.100 0.000 3.178 148 V HA 0.327 4.444 4.120 -0.005 0.000 0.302 148 V C -0.922 175.060 176.094 -0.186 0.000 1.262 148 V CA -0.763 61.428 62.300 -0.181 0.000 1.030 148 V CB 1.999 33.734 31.823 -0.147 0.000 1.074 148 V HN 0.487 nan 8.190 nan 0.000 0.438 149 I N 2.300 122.705 120.570 -0.275 0.000 2.355 149 I HA 0.703 4.870 4.170 -0.005 0.000 0.288 149 I C 0.276 176.347 176.117 -0.077 0.000 0.999 149 I CA -0.329 60.865 61.300 -0.177 0.000 1.163 149 I CB 1.626 39.503 38.000 -0.205 0.000 1.316 149 I HN 0.762 nan 8.210 nan 0.000 0.454 150 A N 7.490 130.274 122.820 -0.061 0.000 2.301 150 A HA 0.838 5.156 4.320 -0.005 0.000 0.312 150 A C -0.735 176.845 177.584 -0.006 0.000 1.182 150 A CA -0.343 51.672 52.037 -0.037 0.000 0.826 150 A CB 0.500 19.450 19.000 -0.084 0.000 1.134 150 A HN 0.547 nan 8.150 nan 0.000 0.501 151 I N 1.418 122.001 120.570 0.022 0.000 2.433 151 I HA 0.706 4.874 4.170 -0.005 0.000 0.292 151 I C 0.711 176.834 176.117 0.010 0.000 1.001 151 I CA 0.151 61.471 61.300 0.033 0.000 1.119 151 I CB 2.028 40.065 38.000 0.061 0.000 1.289 151 I HN 0.804 nan 8.210 nan 0.000 0.438 152 G N 2.222 111.031 108.800 0.015 0.000 2.721 152 G HA2 0.879 4.837 3.960 -0.005 0.000 0.296 152 G HA3 0.879 4.837 3.960 -0.005 0.000 0.296 152 G C -1.131 173.784 174.900 0.024 0.000 1.383 152 G CA -0.405 44.698 45.100 0.005 0.000 0.788 152 G HN 0.910 nan 8.290 nan 0.000 0.500 153 G N -1.914 106.893 108.800 0.012 0.000 2.548 153 G HA2 0.525 4.482 3.960 -0.005 0.000 0.301 153 G HA3 0.525 4.482 3.960 -0.005 0.000 0.301 153 G C -1.217 173.682 174.900 -0.002 0.000 1.349 153 G CA -0.283 44.829 45.100 0.020 0.000 0.792 153 G HN 0.752 nan 8.290 nan 0.000 0.481 154 T N 1.518 116.070 114.554 -0.004 0.000 2.794 154 T HA 0.534 4.882 4.350 -0.005 0.000 0.304 154 T C 1.182 175.808 174.700 -0.124 0.000 0.973 154 T CA 1.513 63.592 62.100 -0.034 0.000 0.972 154 T CB 0.465 69.334 68.868 0.002 0.000 0.952 154 T HN 2.134 nan 8.240 nan 0.000 0.509 155 A N 3.747 126.425 122.820 -0.237 0.000 1.255 155 A HA -0.172 4.145 4.320 -0.005 0.000 0.250 155 A C -0.381 176.786 177.584 -0.694 0.000 0.983 155 A CA 1.089 52.765 52.037 -0.601 0.000 1.095 155 A CB -1.806 16.775 19.000 -0.698 0.000 1.471 155 A HN 0.753 nan 8.150 nan 0.000 0.723 156 W N -1.229 120.071 121.300 -0.001 0.000 2.915 156 W HA 0.572 5.231 4.660 -0.002 0.000 0.337 156 W C 0.701 177.198 176.519 -0.037 0.000 1.102 156 W CA 0.296 57.625 57.345 -0.027 0.000 1.224 156 W CB 1.103 30.551 29.460 -0.020 0.000 1.416 156 W HN 2.154 nan 8.180 nan 0.000 0.503 157 G N 0.598 109.506 108.800 0.181 0.000 2.527 157 G HA2 0.373 4.331 3.960 -0.005 0.000 0.227 157 G HA3 0.373 4.331 3.960 -0.005 0.000 0.227 157 G C -0.965 173.952 174.900 0.027 0.000 1.291 157 G CA -0.032 45.113 45.100 0.075 0.000 0.904 157 G HN 1.598 nan 8.290 nan 0.000 0.577 158 A N -0.504 122.312 122.820 -0.007 0.000 2.549 158 A HA 0.823 5.141 4.320 -0.005 0.000 0.297 158 A C -0.192 177.368 177.584 -0.039 0.000 1.061 158 A CA 0.828 52.862 52.037 -0.004 0.000 0.690 158 A CB 1.817 20.823 19.000 0.011 0.000 1.287 158 A HN 2.056 nan 8.150 nan 0.000 0.402 159 D N -0.817 119.608 120.400 0.042 0.000 2.475 159 D HA 0.195 4.833 4.640 -0.005 0.000 0.306 159 D C -0.269 176.231 176.300 0.334 0.000 1.304 159 D CA 0.389 54.461 54.000 0.119 0.000 0.862 159 D CB 0.144 40.976 40.800 0.053 0.000 1.306 159 D HN 0.310 nan 8.370 nan 0.000 0.494 160 T N 0.341 115.015 114.554 0.200 0.000 2.921 160 T HA 0.813 5.160 4.350 -0.005 0.000 0.297 160 T C -1.229 173.526 174.700 0.092 0.000 1.013 160 T CA -0.582 61.616 62.100 0.163 0.000 0.990 160 T CB 1.941 70.897 68.868 0.146 0.000 1.023 160 T HN 0.331 nan 8.240 nan 0.000 0.447 161 A N 2.856 125.713 122.820 0.061 0.000 2.427 161 A HA 0.832 5.150 4.320 -0.005 0.000 0.298 161 A C -1.857 175.711 177.584 -0.028 0.000 1.036 161 A CA -0.570 51.481 52.037 0.024 0.000 0.701 161 A CB 0.995 20.029 19.000 0.057 0.000 1.250 161 A HN 0.581 nan 8.150 nan 0.000 0.412 162 L N 1.646 122.828 121.223 -0.070 0.000 2.381 162 L HA 0.614 4.951 4.340 -0.005 0.000 0.268 162 L C -0.408 176.411 176.870 -0.086 0.000 0.997 162 L CA -0.588 54.185 54.840 -0.112 0.000 0.818 162 L CB 2.132 44.051 42.059 -0.234 0.000 1.310 162 L HN 0.447 nan 8.230 nan 0.000 0.416 163 V N 4.550 124.430 119.914 -0.058 0.000 2.333 163 V HA 0.638 4.755 4.120 -0.005 0.000 0.274 163 V C -0.331 175.766 176.094 0.005 0.000 1.028 163 V CA -0.446 61.841 62.300 -0.023 0.000 0.851 163 V CB 1.072 32.901 31.823 0.011 0.000 1.000 163 V HN 0.627 nan 8.190 nan 0.000 0.456 164 L N 2.837 124.050 121.223 -0.018 0.000 2.491 164 L HA 0.855 5.192 4.340 -0.005 0.000 0.254 164 L C -0.351 176.505 176.870 -0.023 0.000 1.048 164 L CA -0.474 54.309 54.840 -0.094 0.000 0.855 164 L CB 2.178 44.123 42.059 -0.189 0.000 1.466 164 L HN 0.224 nan 8.230 nan 0.000 0.409 165 T N 1.531 116.028 114.554 -0.095 0.000 2.821 165 T HA 0.542 4.889 4.350 -0.005 0.000 0.307 165 T C -2.555 172.090 174.700 -0.091 0.000 1.034 165 T CA -0.887 61.204 62.100 -0.015 0.000 0.953 165 T CB 0.981 69.915 68.868 0.110 0.000 0.968 165 T HN 0.487 nan 8.240 nan 0.000 0.462 166 P HA 0.320 nan 4.420 nan 0.000 0.270 166 P C -0.969 176.226 177.300 -0.175 0.000 1.221 166 P CA -0.069 62.941 63.100 -0.149 0.000 0.788 166 P CB 0.492 32.093 31.700 -0.166 0.000 0.904 167 A N 0.861 123.562 122.820 -0.198 0.000 2.572 167 A HA 0.562 4.879 4.320 -0.005 0.000 0.295 167 A C -0.798 176.655 177.584 -0.218 0.000 1.072 167 A CA -0.535 51.383 52.037 -0.199 0.000 0.691 167 A CB 0.779 19.720 19.000 -0.099 0.000 1.291 167 A HN 0.530 nan 8.150 nan 0.000 0.404 171 S N 0.250 115.964 115.700 0.024 0.000 3.073 171 S HA 0.183 4.651 4.470 -0.005 0.000 0.252 171 S C 1.000 175.592 174.600 -0.013 0.000 0.953 171 S CA -0.032 58.187 58.200 0.031 0.000 1.105 171 S CB 0.727 63.963 63.200 0.060 0.000 1.070 171 S HN 0.171 nan 8.310 nan 0.000 0.574 172 V N 1.215 121.069 119.914 -0.099 0.000 2.313 172 V HA -0.230 3.887 4.120 -0.005 0.000 0.253 172 V C 1.297 177.266 176.094 -0.209 0.000 1.070 172 V CA 2.133 64.305 62.300 -0.213 0.000 1.057 172 V CB -0.429 31.167 31.823 -0.377 0.000 0.653 172 V HN 0.673 nan 8.190 nan 0.000 0.450 173 F N 0.415 120.366 119.950 0.002 0.000 2.802 173 F HA 0.088 4.613 4.527 -0.003 0.000 0.302 173 F C 1.636 177.430 175.800 -0.009 0.000 1.211 173 F CA 0.765 58.763 58.000 -0.002 0.000 1.431 173 F CB -0.599 38.403 39.000 0.003 0.000 1.114 173 F HN 0.316 nan 8.300 nan 0.000 0.567 174 D N -0.422 120.044 120.400 0.111 0.000 2.355 174 D HA 0.035 4.673 4.640 -0.005 0.000 0.206 174 D C 0.852 177.162 176.300 0.017 0.000 1.010 174 D CA 0.147 54.185 54.000 0.063 0.000 0.875 174 D CB 0.117 40.938 40.800 0.036 0.000 0.966 174 D HN 0.114 nan 8.370 nan 0.000 0.512 175 L N 1.922 123.139 121.223 -0.010 0.000 2.601 175 L HA -0.006 4.331 4.340 -0.005 0.000 0.277 175 L C -0.186 176.645 176.870 -0.064 0.000 1.219 175 L CA 0.385 55.190 54.840 -0.057 0.000 0.915 175 L CB 0.205 42.220 42.059 -0.073 0.000 1.160 175 L HN -0.191 nan 8.230 nan 0.000 0.494 176 R N 6.078 126.489 120.500 -0.147 0.000 2.637 176 R HA 0.545 4.882 4.340 -0.005 0.000 0.291 176 R C -0.962 175.064 176.300 -0.456 0.000 0.963 176 R CA -0.735 55.211 56.100 -0.256 0.000 0.901 176 R CB 1.626 31.757 30.300 -0.280 0.000 1.160 176 R HN 0.610 nan 8.270 nan 0.000 0.457 177 I N 3.493 123.846 120.570 -0.362 0.000 2.330 177 I HA 0.217 4.385 4.170 -0.005 0.000 0.289 177 I C 1.137 177.074 176.117 -0.300 0.000 1.001 177 I CA -0.356 60.752 61.300 -0.319 0.000 1.193 177 I CB 1.247 39.159 38.000 -0.146 0.000 1.345 177 I HN 0.491 nan 8.210 nan 0.000 0.461 178 H N 4.333 123.384 119.070 -0.031 0.000 2.388 178 H HA 0.315 4.869 4.556 -0.003 0.000 0.304 178 H C -0.093 175.228 175.328 -0.013 0.000 1.049 178 H CA 0.590 56.625 56.048 -0.021 0.000 1.371 178 H CB 0.523 30.264 29.762 -0.035 0.000 1.436 178 H HN 0.533 nan 8.280 nan 0.000 0.544 179 E N 0.499 120.758 120.200 0.098 0.000 2.383 179 E HA 0.428 4.775 4.350 -0.005 0.000 0.275 179 E C -1.222 175.387 176.600 0.014 0.000 0.918 179 E CA -0.633 55.797 56.400 0.049 0.000 0.764 179 E CB 3.635 33.354 29.700 0.031 0.000 1.252 179 E HN -0.195 nan 8.360 nan 0.000 0.449 180 V N 3.698 123.624 119.914 0.020 0.000 2.293 180 V HA 0.171 4.289 4.120 -0.005 0.000 0.275 180 V C 0.898 176.969 176.094 -0.039 0.000 1.021 180 V CA -0.035 62.273 62.300 0.014 0.000 0.815 180 V CB 0.500 32.375 31.823 0.086 0.000 1.025 180 V HN 0.724 nan 8.190 nan 0.000 0.448 181 I N 3.153 123.699 120.570 -0.040 0.000 2.163 181 I HA 0.051 4.219 4.170 -0.005 0.000 0.240 181 I C 1.258 177.304 176.117 -0.119 0.000 1.081 181 I CA 1.694 62.959 61.300 -0.059 0.000 1.353 181 I CB 0.102 38.093 38.000 -0.016 0.000 1.054 181 I HN 0.695 nan 8.210 nan 0.000 0.407 185 R N 1.272 121.893 120.500 0.202 0.000 2.083 185 R HA -0.010 4.327 4.340 -0.005 0.000 0.237 185 R C -1.110 175.218 176.300 0.047 0.000 1.137 185 R CA 1.161 57.324 56.100 0.105 0.000 0.951 185 R CB -1.035 29.291 30.300 0.042 0.000 0.851 185 R HN 0.413 nan 8.270 nan 0.000 0.434 186 P HA 0.000 nan 4.420 nan 0.000 0.216 186 P CA 0.000 63.121 63.100 0.036 0.000 0.800 186 P CB 0.000 31.730 31.700 0.049 0.000 0.726