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 3c12_1_A DATA FIRST_RESID 50 DATA SEQUENCE DQVLKGAALV GHNVLVPSAQ VAIDATGSAK GVVAATSAGF VNFEITDANG DATA SEQUENCE TFVKQLSVPA SAAGEVSFAW DGTDANGNRM AAGKYGITAT QTDTAGAKSK DATA SEQUENCE LATYVDAPVD SVTIGSDGLY LNLTGLGTSP LANVLRVS 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 50 D HA 0.000 nan 4.640 nan 0.000 0.175 50 D C 0.000 176.294 176.300 -0.010 0.000 2.045 50 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 50 D CB 0.000 40.794 40.800 -0.009 0.000 0.688 51 Q N 0.313 120.107 119.800 -0.010 0.000 2.515 51 Q HA -0.006 4.334 4.340 -0.000 0.000 0.212 51 Q C 0.856 176.847 176.000 -0.016 0.000 0.970 51 Q CA 0.649 56.446 55.803 -0.012 0.000 0.941 51 Q CB 0.040 28.772 28.738 -0.009 0.000 0.998 51 Q HN 0.453 nan 8.270 nan 0.000 0.518 52 V N 1.233 121.136 119.914 -0.018 0.000 3.330 52 V HA -0.176 3.944 4.120 -0.000 0.000 0.273 52 V C 1.957 178.033 176.094 -0.029 0.000 1.179 52 V CA 0.804 63.088 62.300 -0.026 0.000 1.174 52 V CB -0.442 31.364 31.823 -0.028 0.000 0.794 52 V HN 0.388 nan 8.190 nan 0.000 0.527 53 L N -0.076 121.135 121.223 -0.021 0.000 2.526 53 L HA 0.223 4.563 4.340 -0.000 0.000 0.210 53 L C 1.966 178.826 176.870 -0.018 0.000 1.048 53 L CA 1.024 55.853 54.840 -0.018 0.000 0.852 53 L CB -0.300 41.752 42.059 -0.011 0.000 1.128 53 L HN 0.239 nan 8.230 nan 0.000 0.482 54 K N 0.678 121.068 120.400 -0.016 0.000 2.616 54 K HA 0.061 4.381 4.320 -0.000 0.000 0.192 54 K C 1.269 177.855 176.600 -0.022 0.000 1.031 54 K CA 0.445 56.721 56.287 -0.018 0.000 1.004 54 K CB -1.132 31.360 32.500 -0.014 0.000 0.810 54 K HN 0.281 nan 8.250 nan 0.000 0.497 55 G N 0.790 109.576 108.800 -0.024 0.000 3.414 55 G HA2 0.192 4.152 3.960 -0.000 0.000 0.258 55 G HA3 0.192 4.152 3.960 -0.000 0.000 0.258 55 G C 0.889 175.770 174.900 -0.031 0.000 1.348 55 G CA 0.281 45.365 45.100 -0.026 0.000 1.319 55 G HN 0.305 nan 8.290 nan 0.000 0.555 56 A N -0.284 122.515 122.820 -0.035 0.000 2.303 56 A HA 0.621 4.941 4.320 -0.000 0.000 0.217 56 A C 2.252 179.795 177.584 -0.068 0.000 1.205 56 A CA 0.961 52.974 52.037 -0.040 0.000 0.875 56 A CB 0.211 19.193 19.000 -0.030 0.000 0.910 56 A HN 0.533 nan 8.150 nan 0.000 0.501 57 A N -0.241 122.535 122.820 -0.074 0.000 2.206 57 A HA 0.221 4.541 4.320 -0.000 0.000 0.211 57 A C 1.758 179.220 177.584 -0.204 0.000 1.158 57 A CA 0.569 52.533 52.037 -0.122 0.000 0.761 57 A CB -0.475 18.483 19.000 -0.071 0.000 0.801 57 A HN 0.460 nan 8.150 nan 0.000 0.473 58 L N -0.208 120.943 121.223 -0.121 0.000 2.240 58 L HA -0.011 4.329 4.340 -0.000 0.000 0.211 58 L C 0.437 177.230 176.870 -0.129 0.000 1.106 58 L CA -0.072 54.713 54.840 -0.092 0.000 0.793 58 L CB -0.375 41.672 42.059 -0.020 0.000 0.927 58 L HN 0.096 nan 8.230 nan 0.000 0.446 59 V N 1.188 121.026 119.914 -0.126 0.000 2.617 59 V HA 0.132 4.251 4.120 -0.000 0.000 0.304 59 V C 1.382 177.391 176.094 -0.142 0.000 1.040 59 V CA 1.203 63.447 62.300 -0.093 0.000 1.149 59 V CB 0.084 31.866 31.823 -0.067 0.000 0.914 59 V HN 0.644 nan 8.190 nan 0.000 0.487 60 G N 3.020 111.793 108.800 -0.044 0.000 2.241 60 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.244 60 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.244 60 G C 0.127 175.131 174.900 0.175 0.000 0.998 60 G CA 0.350 45.461 45.100 0.017 0.000 0.621 60 G HN 0.780 nan 8.290 nan 0.000 0.519 61 H N -0.192 118.879 119.070 0.003 0.000 2.748 61 H HA 0.612 5.168 4.556 -0.001 0.000 0.315 61 H C -0.283 175.046 175.328 0.003 0.000 1.429 61 H CA -0.789 55.260 56.048 0.001 0.000 1.444 61 H CB 0.969 30.731 29.762 -0.001 0.000 1.827 61 H HN 0.157 nan 8.280 nan 0.000 0.754 62 N N 0.255 119.031 118.700 0.127 0.000 2.370 62 N HA 0.359 5.099 4.740 -0.000 0.000 0.303 62 N C -1.347 174.197 175.510 0.056 0.000 1.103 62 N CA -0.595 52.492 53.050 0.062 0.000 0.848 62 N CB 2.132 40.630 38.487 0.018 0.000 1.235 62 N HN 0.355 nan 8.380 nan 0.000 0.496 63 V N -1.173 118.771 119.914 0.051 0.000 3.102 63 V HA 0.691 4.811 4.120 -0.000 0.000 0.312 63 V C -1.203 174.922 176.094 0.053 0.000 1.135 63 V CA -0.937 61.393 62.300 0.050 0.000 1.022 63 V CB 1.810 33.666 31.823 0.056 0.000 1.056 63 V HN 0.299 nan 8.190 nan 0.000 0.436 64 L N 3.306 124.566 121.223 0.062 0.000 2.298 64 L HA 0.811 5.151 4.340 -0.000 0.000 0.284 64 L C -0.155 176.806 176.870 0.152 0.000 1.013 64 L CA -0.163 54.737 54.840 0.099 0.000 0.824 64 L CB 1.510 43.612 42.059 0.071 0.000 1.221 64 L HN 0.891 nan 8.230 nan 0.000 0.418 65 V N 1.964 121.982 119.914 0.175 0.000 2.823 65 V HA 0.766 4.886 4.120 -0.000 0.000 0.312 65 V C -2.704 173.484 176.094 0.157 0.000 1.072 65 V CA -2.713 59.690 62.300 0.172 0.000 0.937 65 V CB 1.973 33.859 31.823 0.105 0.000 1.013 65 V HN 0.485 nan 8.190 nan 0.000 0.430 66 P HA 0.334 nan 4.420 nan 0.000 0.271 66 P C -0.554 176.698 177.300 -0.080 0.000 1.233 66 P CA 0.655 63.648 63.100 -0.178 0.000 0.764 66 P CB 0.746 32.343 31.700 -0.171 0.000 0.825 67 S N 2.429 118.082 115.700 -0.078 0.000 2.548 67 S HA 0.596 5.066 4.470 -0.000 0.000 0.276 67 S C 0.614 175.201 174.600 -0.021 0.000 1.129 67 S CA -0.400 57.792 58.200 -0.012 0.000 0.931 67 S CB 1.053 64.284 63.200 0.051 0.000 1.068 67 S HN 0.266 nan 8.310 nan 0.000 0.480 68 A N 3.336 126.145 122.820 -0.020 0.000 2.218 68 A HA 0.298 4.618 4.320 -0.000 0.000 0.209 68 A C 0.617 178.197 177.584 -0.008 0.000 1.168 68 A CA 0.313 52.334 52.037 -0.027 0.000 0.804 68 A CB -0.214 18.767 19.000 -0.031 0.000 0.834 68 A HN 0.823 nan 8.150 nan 0.000 0.482 69 Q N -0.920 118.894 119.800 0.024 0.000 2.495 69 Q HA 0.682 5.022 4.340 -0.000 0.000 0.287 69 Q C -0.894 175.171 176.000 0.108 0.000 1.078 69 Q CA -0.959 54.875 55.803 0.052 0.000 0.793 69 Q CB 1.957 30.720 28.738 0.041 0.000 1.459 69 Q HN 0.331 nan 8.270 nan 0.000 0.422 70 V N -3.044 116.967 119.914 0.162 0.000 3.074 70 V HA 1.021 5.141 4.120 -0.000 0.000 0.314 70 V C -0.951 175.307 176.094 0.272 0.000 1.117 70 V CA -0.558 61.880 62.300 0.229 0.000 1.014 70 V CB 1.411 33.415 31.823 0.302 0.000 1.057 70 V HN 1.082 nan 8.190 nan 0.000 0.438 71 A N 2.760 125.729 122.820 0.248 0.000 2.454 71 A HA 0.983 5.303 4.320 -0.000 0.000 0.302 71 A C -0.712 176.994 177.584 0.203 0.000 1.079 71 A CA -0.689 51.494 52.037 0.243 0.000 0.731 71 A CB 1.615 20.706 19.000 0.151 0.000 1.299 71 A HN 1.828 nan 8.150 nan 0.000 0.413 72 I N -0.737 119.951 120.570 0.197 0.000 2.769 72 I HA 0.650 4.820 4.170 -0.000 0.000 0.298 72 I C -0.539 175.613 176.117 0.059 0.000 1.128 72 I CA -1.013 60.329 61.300 0.070 0.000 1.031 72 I CB 2.233 40.194 38.000 -0.066 0.000 1.235 72 I HN 0.677 nan 8.210 nan 0.000 0.423 73 D N 4.774 125.180 120.400 0.011 0.000 2.312 73 D HA 0.368 5.008 4.640 -0.000 0.000 0.290 73 D C 1.001 177.295 176.300 -0.010 0.000 1.170 73 D CA 0.076 54.082 54.000 0.010 0.000 1.085 73 D CB 0.128 40.928 40.800 0.000 0.000 1.154 73 D HN 0.621 nan 8.370 nan 0.000 0.535 74 A N -1.380 121.430 122.820 -0.017 0.000 2.115 74 A HA 0.084 4.404 4.320 -0.000 0.000 0.211 74 A C 1.986 179.540 177.584 -0.050 0.000 1.169 74 A CA 1.004 53.024 52.037 -0.027 0.000 0.787 74 A CB -0.512 18.480 19.000 -0.013 0.000 0.858 74 A HN 0.502 nan 8.150 nan 0.000 0.474 75 T N -0.748 113.776 114.554 -0.050 0.000 2.896 75 T HA 0.384 4.734 4.350 -0.000 0.000 0.263 75 T C 0.992 175.636 174.700 -0.094 0.000 1.050 75 T CA 1.898 63.962 62.100 -0.060 0.000 1.140 75 T CB -0.400 68.441 68.868 -0.045 0.000 0.877 75 T HN 1.719 nan 8.240 nan 0.000 0.457 76 G N -0.258 108.475 108.800 -0.112 0.000 2.662 76 G HA2 0.214 4.174 3.960 -0.000 0.000 0.686 76 G HA3 0.214 4.174 3.960 -0.000 0.000 0.686 76 G C -0.490 174.314 174.900 -0.159 0.000 1.271 76 G CA -0.492 44.501 45.100 -0.178 0.000 0.816 76 G HN 1.140 nan 8.290 nan 0.000 0.608 77 S N -2.090 113.477 115.700 -0.222 0.000 2.738 77 S HA 0.525 4.995 4.470 -0.000 0.000 0.857 77 S C 0.006 174.575 174.600 -0.053 0.000 0.820 77 S CA 0.513 58.625 58.200 -0.147 0.000 1.544 77 S CB -1.188 61.953 63.200 -0.099 0.000 1.111 77 S HN 2.558 nan 8.310 nan 0.000 0.235 78 A N 3.379 126.216 122.820 0.028 0.000 2.381 78 A HA 0.802 5.122 4.320 -0.000 0.000 0.299 78 A C -0.389 177.276 177.584 0.135 0.000 1.049 78 A CA -0.720 51.398 52.037 0.135 0.000 0.715 78 A CB 1.235 20.410 19.000 0.292 0.000 1.222 78 A HN 0.836 nan 8.150 nan 0.000 0.428 79 K N 1.560 121.946 120.400 -0.023 0.000 2.395 79 K HA 0.938 5.258 4.320 -0.000 0.000 0.245 79 K C 0.046 176.276 176.600 -0.617 0.000 1.017 79 K CA -0.449 55.639 56.287 -0.332 0.000 0.852 79 K CB 2.310 34.654 32.500 -0.260 0.000 1.311 79 K HN 1.366 nan 8.250 nan 0.000 0.452 80 G N -0.395 107.586 108.800 -1.366 0.000 2.427 80 G HA2 0.487 4.447 3.960 -0.000 0.000 0.306 80 G HA3 0.487 4.447 3.960 -0.000 0.000 0.306 80 G C -1.485 172.911 174.900 -0.841 0.000 1.280 80 G CA -0.266 44.252 45.100 -0.970 0.000 0.837 80 G HN 1.093 nan 8.290 nan 0.000 0.482 81 V N -3.482 116.386 119.914 -0.078 0.000 3.188 81 V HA 0.952 5.072 4.120 -0.000 0.000 0.305 81 V C -0.972 175.404 176.094 0.469 0.000 1.232 81 V CA -0.997 61.400 62.300 0.163 0.000 1.043 81 V CB 1.379 33.233 31.823 0.051 0.000 1.068 81 V HN 1.218 nan 8.190 nan 0.000 0.439 82 V N 0.392 120.565 119.914 0.432 0.000 3.049 82 V HA 0.864 4.984 4.120 -0.000 0.000 0.309 82 V C 0.127 176.372 176.094 0.252 0.000 1.148 82 V CA -0.108 62.450 62.300 0.430 0.000 0.990 82 V CB 2.207 34.308 31.823 0.464 0.000 1.039 82 V HN 1.537 nan 8.190 nan 0.000 0.430 83 A N 2.648 125.588 122.820 0.201 0.000 2.366 83 A HA 0.809 5.129 4.320 -0.000 0.000 0.322 83 A C 0.378 178.012 177.584 0.083 0.000 1.397 83 A CA 0.019 52.119 52.037 0.105 0.000 0.984 83 A CB 0.216 19.254 19.000 0.063 0.000 1.149 83 A HN 1.404 nan 8.150 nan 0.000 0.540 84 A N 2.541 125.404 122.820 0.072 0.000 2.450 84 A HA 0.474 4.794 4.320 -0.000 0.000 0.255 84 A C 1.317 178.915 177.584 0.023 0.000 1.096 84 A CA 0.441 52.501 52.037 0.039 0.000 0.778 84 A CB -0.063 18.965 19.000 0.046 0.000 1.031 84 A HN 1.340 nan 8.150 nan 0.000 0.494 85 T N -0.846 113.711 114.554 0.005 0.000 3.086 85 T HA 0.386 4.736 4.350 -0.000 0.000 0.250 85 T C 0.559 175.258 174.700 -0.002 0.000 1.074 85 T CA 0.520 62.622 62.100 0.002 0.000 0.988 85 T CB -0.223 68.643 68.868 -0.003 0.000 0.988 85 T HN 0.895 nan 8.240 nan 0.000 0.530 86 S N -0.403 115.294 115.700 -0.005 0.000 2.643 86 S HA 0.698 5.168 4.470 -0.000 0.000 0.270 86 S C -1.319 173.285 174.600 0.006 0.000 1.166 86 S CA -0.423 57.776 58.200 -0.003 0.000 0.815 86 S CB 1.029 64.220 63.200 -0.015 0.000 1.139 86 S HN 0.650 nan 8.310 nan 0.000 0.472 87 A N 0.640 123.470 122.820 0.016 0.000 2.322 87 A HA 0.872 5.192 4.320 -0.000 0.000 0.269 87 A C 1.001 178.609 177.584 0.040 0.000 1.094 87 A CA 0.565 52.622 52.037 0.034 0.000 0.807 87 A CB -0.269 18.753 19.000 0.037 0.000 1.047 87 A HN 2.107 nan 8.150 nan 0.000 0.487 88 G N -0.354 108.493 108.800 0.079 0.000 2.384 88 G HA2 0.459 4.419 3.960 -0.000 0.000 0.113 88 G HA3 0.459 4.419 3.960 -0.000 0.000 0.113 88 G C -0.700 174.340 174.900 0.234 0.000 1.224 88 G CA -0.015 45.166 45.100 0.135 0.000 1.126 88 G HN 2.036 nan 8.290 nan 0.000 0.461 89 F N -0.947 119.015 119.950 0.019 0.000 2.626 89 F HA 0.880 5.407 4.527 -0.000 0.000 0.311 89 F C -0.811 174.989 175.800 -0.000 0.000 1.088 89 F CA -1.455 56.564 58.000 0.031 0.000 0.949 89 F CB 1.895 40.916 39.000 0.035 0.000 1.322 89 F HN 0.935 nan 8.300 nan 0.000 0.461 90 V N 2.082 122.043 119.914 0.079 0.000 2.588 90 V HA 0.526 4.646 4.120 -0.000 0.000 0.304 90 V C -1.429 174.606 176.094 -0.097 0.000 1.042 90 V CA -0.616 61.577 62.300 -0.177 0.000 0.877 90 V CB 1.840 33.523 31.823 -0.234 0.000 0.996 90 V HN 0.939 nan 8.190 nan 0.000 0.425 91 N N 5.941 124.502 118.700 -0.232 0.000 2.424 91 N HA 0.521 5.261 4.740 -0.000 0.000 0.271 91 N C -1.661 173.665 175.510 -0.306 0.000 0.985 91 N CA -0.384 52.626 53.050 -0.068 0.000 0.921 91 N CB 1.318 39.848 38.487 0.072 0.000 1.149 91 N HN 0.566 nan 8.380 nan 0.000 0.492 92 F N 1.370 121.297 119.950 -0.039 0.000 2.404 92 F HA 0.247 4.774 4.527 -0.000 0.000 0.354 92 F C 0.745 176.443 175.800 -0.171 0.000 1.122 92 F CA -0.733 57.169 58.000 -0.163 0.000 1.080 92 F CB 0.982 39.814 39.000 -0.279 0.000 1.131 92 F HN 0.341 nan 8.300 nan 0.000 0.471 93 E N 3.792 123.954 120.200 -0.063 0.000 2.151 93 E HA 0.480 4.830 4.350 -0.000 0.000 0.275 93 E C -1.331 175.111 176.600 -0.262 0.000 0.936 93 E CA -0.844 55.484 56.400 -0.120 0.000 0.777 93 E CB 1.076 30.762 29.700 -0.022 0.000 1.108 93 E HN 0.448 nan 8.360 nan 0.000 0.401 94 I N 4.142 124.428 120.570 -0.474 0.000 2.321 94 I HA 0.172 4.342 4.170 -0.000 0.000 0.291 94 I C 0.388 176.214 176.117 -0.484 0.000 0.998 94 I CA -0.064 60.890 61.300 -0.577 0.000 1.227 94 I CB 1.499 38.848 38.000 -1.084 0.000 1.368 94 I HN 0.492 nan 8.210 nan 0.000 0.466 95 T N 1.463 115.869 114.554 -0.247 0.000 2.942 95 T HA 0.765 5.115 4.350 -0.000 0.000 0.289 95 T C -0.428 174.283 174.700 0.018 0.000 1.044 95 T CA -0.911 61.113 62.100 -0.126 0.000 1.023 95 T CB 1.942 70.769 68.868 -0.068 0.000 1.123 95 T HN 0.473 nan 8.240 nan 0.000 0.512 96 D N 0.149 120.573 120.400 0.041 0.000 2.539 96 D HA 0.567 5.206 4.640 -0.000 0.000 0.276 96 D C 1.799 178.065 176.300 -0.056 0.000 1.206 96 D CA -0.345 53.676 54.000 0.034 0.000 1.081 96 D CB 0.142 40.992 40.800 0.083 0.000 1.142 96 D HN 0.647 nan 8.370 nan 0.000 0.595 97 A N 0.192 122.945 122.820 -0.112 0.000 1.881 97 A HA -0.312 4.008 4.320 -0.000 0.000 0.219 97 A C 1.780 179.337 177.584 -0.046 0.000 1.215 97 A CA 2.232 54.213 52.037 -0.093 0.000 0.648 97 A CB -1.141 17.803 19.000 -0.093 0.000 0.832 97 A HN 0.663 nan 8.150 nan 0.000 0.455 98 N N -1.136 117.549 118.700 -0.025 0.000 2.396 98 N HA 0.092 4.831 4.740 -0.000 0.000 0.180 98 N C 1.225 176.733 175.510 -0.003 0.000 1.028 98 N CA 1.364 54.408 53.050 -0.009 0.000 0.893 98 N CB -0.027 38.462 38.487 0.003 0.000 0.967 98 N HN 0.905 nan 8.380 nan 0.000 0.440 99 G N -0.056 108.743 108.800 -0.001 0.000 2.175 99 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.182 99 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.182 99 G C -0.019 174.898 174.900 0.028 0.000 1.003 99 G CA -0.063 45.040 45.100 0.005 0.000 0.666 99 G HN 0.271 nan 8.290 nan 0.000 0.506 100 T N 1.303 115.880 114.554 0.039 0.000 2.930 100 T HA 0.399 4.748 4.350 -0.000 0.000 0.306 100 T C 0.276 175.026 174.700 0.083 0.000 1.045 100 T CA 0.033 62.178 62.100 0.076 0.000 1.134 100 T CB 0.922 69.836 68.868 0.076 0.000 0.961 100 T HN 0.487 nan 8.240 nan 0.000 0.545 101 F N 3.472 123.422 119.950 0.001 0.000 2.572 101 F HA 0.238 4.765 4.527 -0.000 0.000 0.370 101 F C 0.801 176.597 175.800 -0.006 0.000 1.103 101 F CA 0.117 58.108 58.000 -0.015 0.000 1.286 101 F CB 0.376 39.367 39.000 -0.014 0.000 1.105 101 F HN 0.301 nan 8.300 nan 0.000 0.583 102 V N 3.846 123.224 119.914 -0.892 0.000 3.001 102 V HA 0.258 4.377 4.120 -0.000 0.000 0.228 102 V C -0.068 175.563 176.094 -0.772 0.000 1.204 102 V CA 0.165 62.129 62.300 -0.560 0.000 1.247 102 V CB 0.167 31.735 31.823 -0.425 0.000 1.093 102 V HN 0.726 nan 8.190 nan 0.000 0.504 103 K N -0.460 119.271 120.400 -1.115 0.000 2.548 103 K HA 0.462 4.782 4.320 -0.000 0.000 0.282 103 K C -1.815 174.468 176.600 -0.528 0.000 1.006 103 K CA -0.562 55.356 56.287 -0.615 0.000 0.892 103 K CB 2.349 34.703 32.500 -0.244 0.000 1.499 103 K HN 0.115 nan 8.250 nan 0.000 0.433 104 Q N 2.530 122.327 119.800 -0.004 0.000 2.305 104 Q HA 0.440 4.780 4.340 -0.000 0.000 0.271 104 Q C -1.673 174.402 176.000 0.124 0.000 1.046 104 Q CA -0.690 55.177 55.803 0.106 0.000 0.798 104 Q CB 1.699 30.646 28.738 0.348 0.000 1.286 104 Q HN 0.568 nan 8.270 nan 0.000 0.435 105 L N 1.015 122.325 121.223 0.145 0.000 2.333 105 L HA 0.676 5.016 4.340 -0.000 0.000 0.269 105 L C -0.416 176.633 176.870 0.298 0.000 1.010 105 L CA -0.691 54.272 54.840 0.205 0.000 0.818 105 L CB 2.309 44.481 42.059 0.189 0.000 1.306 105 L HN 0.494 nan 8.230 nan 0.000 0.430 106 S N 0.860 116.722 115.700 0.270 0.000 2.547 106 S HA 0.760 5.230 4.470 -0.000 0.000 0.281 106 S C -0.923 173.854 174.600 0.295 0.000 1.118 106 S CA -0.606 57.775 58.200 0.301 0.000 0.947 106 S CB 2.362 65.676 63.200 0.191 0.000 1.053 106 S HN 0.254 nan 8.310 nan 0.000 0.482 107 V N 4.301 124.437 119.914 0.370 0.000 2.686 107 V HA 0.541 4.660 4.120 -0.000 0.000 0.306 107 V C -2.323 173.942 176.094 0.285 0.000 1.065 107 V CA -1.959 60.522 62.300 0.302 0.000 0.894 107 V CB 2.153 34.187 31.823 0.352 0.000 1.004 107 V HN 0.674 nan 8.190 nan 0.000 0.424 108 P HA 0.425 nan 4.420 nan 0.000 0.274 108 P C -0.945 176.454 177.300 0.164 0.000 1.237 108 P CA -0.385 62.829 63.100 0.190 0.000 0.793 108 P CB 1.499 33.271 31.700 0.121 0.000 0.977 109 A N 1.268 124.174 122.820 0.143 0.000 2.545 109 A HA 0.382 4.702 4.320 -0.000 0.000 0.300 109 A C 1.310 178.942 177.584 0.079 0.000 1.252 109 A CA -0.226 51.874 52.037 0.106 0.000 0.753 109 A CB 0.008 19.064 19.000 0.093 0.000 1.144 109 A HN 0.473 nan 8.150 nan 0.000 0.457 110 S N 1.185 116.925 115.700 0.067 0.000 2.399 110 S HA 0.047 4.516 4.470 -0.000 0.000 0.235 110 S C 1.043 175.669 174.600 0.043 0.000 1.063 110 S CA 1.721 59.951 58.200 0.050 0.000 1.070 110 S CB -0.368 62.856 63.200 0.041 0.000 0.904 110 S HN 2.383 nan 8.310 nan 0.000 0.456 111 A N -0.102 122.743 122.820 0.041 0.000 2.456 111 A HA 0.726 5.046 4.320 -0.000 0.000 0.294 111 A C -0.490 177.112 177.584 0.030 0.000 1.057 111 A CA -0.586 51.470 52.037 0.032 0.000 0.623 111 A CB -0.160 18.854 19.000 0.024 0.000 1.338 111 A HN 1.370 nan 8.150 nan 0.000 0.464 112 A N -0.688 122.145 122.820 0.022 0.000 2.587 112 A HA 0.566 4.886 4.320 -0.000 0.000 0.233 112 A C 1.131 178.728 177.584 0.022 0.000 1.049 112 A CA 1.676 53.725 52.037 0.019 0.000 0.754 112 A CB -0.681 18.327 19.000 0.013 0.000 0.977 112 A HN 2.851 nan 8.150 nan 0.000 0.509 113 G N 0.480 109.295 108.800 0.026 0.000 2.357 113 G HA2 0.291 4.251 3.960 -0.000 0.000 0.289 113 G HA3 0.291 4.251 3.960 -0.000 0.000 0.289 113 G C -0.727 174.195 174.900 0.037 0.000 1.302 113 G CA -0.248 44.866 45.100 0.024 0.000 0.936 113 G HN 0.959 nan 8.290 nan 0.000 0.513 114 E N -1.152 119.065 120.200 0.029 0.000 2.383 114 E HA 0.519 4.869 4.350 -0.000 0.000 0.264 114 E C -0.571 176.074 176.600 0.075 0.000 1.050 114 E CA -0.321 56.105 56.400 0.043 0.000 0.896 114 E CB 1.225 30.930 29.700 0.009 0.000 0.982 114 E HN 0.502 nan 8.360 nan 0.000 0.424 115 V N 2.800 122.789 119.914 0.125 0.000 2.668 115 V HA 0.206 4.326 4.120 -0.000 0.000 0.304 115 V C -0.538 175.667 176.094 0.186 0.000 1.071 115 V CA -0.857 61.543 62.300 0.167 0.000 0.894 115 V CB 2.036 34.001 31.823 0.237 0.000 1.008 115 V HN 0.658 nan 8.190 nan 0.000 0.425 116 S N 4.259 120.011 115.700 0.087 0.000 2.672 116 S HA 0.889 5.359 4.470 -0.000 0.000 0.276 116 S C -0.611 173.939 174.600 -0.083 0.000 1.207 116 S CA -0.415 57.761 58.200 -0.040 0.000 1.002 116 S CB 1.278 64.418 63.200 -0.100 0.000 0.998 116 S HN 0.765 nan 8.310 nan 0.000 0.542 117 F N -1.354 118.423 119.950 -0.288 0.000 2.626 117 F HA 0.914 5.441 4.527 -0.000 0.000 0.311 117 F C -0.902 174.745 175.800 -0.255 0.000 1.088 117 F CA -1.535 56.155 58.000 -0.517 0.000 0.949 117 F CB 1.049 39.237 39.000 -1.352 0.000 1.322 117 F HN 0.653 nan 8.300 nan 0.000 0.461 118 A N 1.901 124.788 122.820 0.111 0.000 2.456 118 A HA 0.545 4.865 4.320 -0.000 0.000 0.288 118 A C -2.635 175.104 177.584 0.258 0.000 1.042 118 A CA -0.362 51.748 52.037 0.121 0.000 0.738 118 A CB 0.610 19.607 19.000 -0.005 0.000 1.266 118 A HN 0.994 nan 8.150 nan 0.000 0.407 119 W N 3.674 125.021 121.300 0.078 0.000 2.429 119 W HA 0.522 5.182 4.660 -0.000 0.000 0.314 119 W C -0.055 176.455 176.519 -0.015 0.000 1.062 119 W CA -0.991 56.365 57.345 0.018 0.000 1.211 119 W CB 1.520 30.979 29.460 -0.001 0.000 1.305 119 W HN 0.810 nan 8.180 nan 0.000 0.476 120 D N 2.316 122.548 120.400 -0.280 0.000 2.363 120 D HA 0.149 4.788 4.640 -0.000 0.000 0.226 120 D C 1.618 177.445 176.300 -0.788 0.000 1.020 120 D CA 0.628 54.389 54.000 -0.399 0.000 0.892 120 D CB -0.213 40.474 40.800 -0.187 0.000 0.900 120 D HN 0.760 nan 8.370 nan 0.000 0.531 121 G N -0.127 107.563 108.800 -1.848 0.000 2.136 121 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.242 121 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.242 121 G C 0.307 174.612 174.900 -0.992 0.000 0.989 121 G CA 0.496 44.421 45.100 -1.958 0.000 0.682 121 G HN 0.791 nan 8.290 nan 0.000 0.522 122 T N -1.346 112.904 114.554 -0.505 0.000 2.924 122 T HA 0.645 4.995 4.350 -0.000 0.000 0.291 122 T C -0.160 174.732 174.700 0.319 0.000 1.045 122 T CA -0.036 62.054 62.100 -0.016 0.000 1.015 122 T CB 2.600 71.451 68.868 -0.027 0.000 1.103 122 T HN 0.423 nan 8.240 nan 0.000 0.496 123 D N 0.669 121.189 120.400 0.200 0.000 2.411 123 D HA 0.411 5.051 4.640 -0.000 0.000 0.251 123 D C 1.556 177.951 176.300 0.159 0.000 1.201 123 D CA -0.552 53.549 54.000 0.168 0.000 0.996 123 D CB 0.391 41.263 40.800 0.119 0.000 1.101 123 D HN 0.646 nan 8.370 nan 0.000 0.504 124 A N 0.323 123.248 122.820 0.174 0.000 2.076 124 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 124 A C 1.492 179.162 177.584 0.144 0.000 1.160 124 A CA 1.066 53.225 52.037 0.204 0.000 0.653 124 A CB -0.721 18.486 19.000 0.345 0.000 0.801 124 A HN 0.577 nan 8.150 nan 0.000 0.455 125 N N -0.744 118.033 118.700 0.128 0.000 2.313 125 N HA 0.165 4.904 4.740 -0.000 0.000 0.207 125 N C 1.147 176.699 175.510 0.071 0.000 1.141 125 N CA 0.909 54.013 53.050 0.090 0.000 0.830 125 N CB 0.340 38.877 38.487 0.084 0.000 1.008 125 N HN 0.609 nan 8.380 nan 0.000 0.481 126 G N 0.782 109.627 108.800 0.075 0.000 2.184 126 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.264 126 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.264 126 G C 0.038 174.960 174.900 0.037 0.000 0.975 126 G CA -0.099 45.032 45.100 0.052 0.000 0.642 126 G HN 0.447 nan 8.290 nan 0.000 0.536 127 N N 0.342 119.071 118.700 0.049 0.000 2.497 127 N HA 0.400 5.140 4.740 -0.000 0.000 0.271 127 N C 0.374 175.895 175.510 0.019 0.000 1.142 127 N CA -0.642 52.430 53.050 0.036 0.000 0.965 127 N CB 0.516 39.034 38.487 0.050 0.000 1.077 127 N HN 0.243 nan 8.380 nan 0.000 0.462 128 R N 3.215 123.707 120.500 -0.012 0.000 2.404 128 R HA 0.080 4.419 4.340 -0.000 0.000 0.315 128 R C -0.222 176.066 176.300 -0.020 0.000 1.032 128 R CA 0.197 56.264 56.100 -0.055 0.000 0.992 128 R CB 0.161 30.426 30.300 -0.060 0.000 0.959 128 R HN 0.451 nan 8.270 nan 0.000 0.428 129 M N 3.026 122.604 119.600 -0.036 0.000 2.227 129 M HA 0.323 4.803 4.480 -0.000 0.000 0.316 129 M C 0.476 176.824 176.300 0.081 0.000 1.144 129 M CA -0.696 54.639 55.300 0.059 0.000 1.121 129 M CB 0.779 33.425 32.600 0.077 0.000 1.440 129 M HN 0.749 nan 8.290 nan 0.000 0.473 130 A N 1.364 124.297 122.820 0.189 0.000 2.425 130 A HA 0.524 4.844 4.320 -0.000 0.000 0.242 130 A C 0.382 178.098 177.584 0.219 0.000 1.077 130 A CA -0.173 51.962 52.037 0.163 0.000 0.781 130 A CB -0.147 18.940 19.000 0.146 0.000 1.020 130 A HN 0.933 nan 8.150 nan 0.000 0.494 131 A N 0.694 123.591 122.820 0.127 0.000 2.483 131 A HA 0.596 4.915 4.320 -0.000 0.000 0.238 131 A C 0.969 178.650 177.584 0.161 0.000 1.070 131 A CA 0.808 52.922 52.037 0.128 0.000 0.770 131 A CB -0.289 18.748 19.000 0.062 0.000 1.008 131 A HN 2.759 nan 8.150 nan 0.000 0.497 132 G N 0.681 109.594 108.800 0.187 0.000 2.357 132 G HA2 0.290 4.249 3.960 -0.000 0.000 0.289 132 G HA3 0.290 4.249 3.960 -0.000 0.000 0.289 132 G C -1.197 173.785 174.900 0.137 0.000 1.302 132 G CA -0.850 44.306 45.100 0.093 0.000 0.936 132 G HN 0.769 nan 8.290 nan 0.000 0.513 133 K N -0.119 120.263 120.400 -0.031 0.000 2.156 133 K HA 0.616 4.936 4.320 -0.000 0.000 0.271 133 K C -1.398 175.094 176.600 -0.179 0.000 0.995 133 K CA -0.308 55.987 56.287 0.014 0.000 0.890 133 K CB 1.424 33.919 32.500 -0.008 0.000 1.073 133 K HN 0.422 nan 8.250 nan 0.000 0.454 134 Y N -0.489 119.855 120.300 0.073 0.000 2.499 134 Y HA 0.368 4.917 4.550 -0.000 0.000 0.347 134 Y C 0.696 176.571 175.900 -0.042 0.000 0.987 134 Y CA -0.924 57.181 58.100 0.009 0.000 1.044 134 Y CB 2.094 40.552 38.460 -0.003 0.000 1.245 134 Y HN 0.703 nan 8.280 nan 0.000 0.461 135 G N 2.404 111.234 108.800 0.050 0.000 2.415 135 G HA2 0.482 4.441 3.960 -0.000 0.000 0.269 135 G HA3 0.482 4.441 3.960 -0.000 0.000 0.269 135 G C -1.156 173.702 174.900 -0.069 0.000 1.209 135 G CA -0.381 44.711 45.100 -0.014 0.000 0.835 135 G HN 0.652 nan 8.290 nan 0.000 0.534 136 I N 1.110 121.633 120.570 -0.077 0.000 2.533 136 I HA 0.535 4.705 4.170 -0.000 0.000 0.290 136 I C -0.723 175.325 176.117 -0.115 0.000 1.056 136 I CA -0.497 60.721 61.300 -0.136 0.000 1.057 136 I CB 2.185 40.078 38.000 -0.179 0.000 1.240 136 I HN 0.423 nan 8.210 nan 0.000 0.423 137 T N 6.478 120.956 114.554 -0.127 0.000 2.841 137 T HA 0.731 5.081 4.350 -0.000 0.000 0.283 137 T C -0.694 173.903 174.700 -0.173 0.000 1.000 137 T CA -0.517 61.511 62.100 -0.120 0.000 0.977 137 T CB 1.614 70.425 68.868 -0.095 0.000 0.979 137 T HN 0.665 nan 8.240 nan 0.000 0.446 138 A N 2.498 125.190 122.820 -0.214 0.000 2.330 138 A HA 0.764 5.084 4.320 -0.000 0.000 0.313 138 A C -0.168 177.220 177.584 -0.327 0.000 1.124 138 A CA -0.694 51.095 52.037 -0.414 0.000 0.774 138 A CB 0.879 19.602 19.000 -0.462 0.000 1.198 138 A HN 0.702 nan 8.150 nan 0.000 0.465 139 T N 2.397 116.731 114.554 -0.366 0.000 2.841 139 T HA 0.424 4.774 4.350 -0.000 0.000 0.285 139 T C -0.391 174.112 174.700 -0.328 0.000 0.991 139 T CA -0.379 61.560 62.100 -0.268 0.000 0.966 139 T CB 1.377 70.130 68.868 -0.191 0.000 0.962 139 T HN 0.737 nan 8.240 nan 0.000 0.438 140 Q N 1.681 121.310 119.800 -0.284 0.000 2.222 140 Q HA 0.552 4.892 4.340 -0.000 0.000 0.252 140 Q C -1.118 174.656 176.000 -0.377 0.000 0.926 140 Q CA -0.400 55.211 55.803 -0.320 0.000 0.899 140 Q CB 1.025 29.641 28.738 -0.204 0.000 1.250 140 Q HN 0.615 nan 8.270 nan 0.000 0.441 141 T N 3.739 117.949 114.554 -0.573 0.000 2.949 141 T HA 0.201 4.550 4.350 -0.000 0.000 0.300 141 T C -1.202 173.262 174.700 -0.393 0.000 0.988 141 T CA -0.904 60.855 62.100 -0.569 0.000 0.993 141 T CB 0.889 69.133 68.868 -1.040 0.000 0.984 141 T HN 0.694 nan 8.240 nan 0.000 0.442 142 D N 1.289 121.584 120.400 -0.175 0.000 2.451 142 D HA 0.283 4.922 4.640 -0.000 0.000 0.259 142 D C 0.362 176.664 176.300 0.003 0.000 1.201 142 D CA -0.593 53.365 54.000 -0.070 0.000 1.028 142 D CB 0.028 40.801 40.800 -0.046 0.000 1.095 142 D HN 0.404 nan 8.370 nan 0.000 0.539 143 T N -3.320 111.255 114.554 0.035 0.000 2.775 143 T HA 0.500 4.850 4.350 -0.000 0.000 0.281 143 T C 0.685 175.405 174.700 0.033 0.000 0.908 143 T CA -0.128 62.006 62.100 0.057 0.000 1.123 143 T CB -0.033 68.866 68.868 0.052 0.000 0.879 143 T HN 0.926 nan 8.240 nan 0.000 0.547 144 A N 2.277 125.119 122.820 0.037 0.000 2.614 144 A HA 0.412 4.732 4.320 -0.000 0.000 0.216 144 A C 1.550 179.147 177.584 0.022 0.000 2.710 144 A CA 0.234 52.284 52.037 0.022 0.000 1.666 144 A CB -1.185 17.820 19.000 0.009 0.000 0.202 144 A HN 2.280 nan 8.150 nan 0.000 0.542 145 G N -0.807 108.007 108.800 0.023 0.000 2.179 145 G HA2 0.297 4.257 3.960 -0.000 0.000 0.220 145 G HA3 0.297 4.257 3.960 -0.000 0.000 0.220 145 G C 0.765 175.653 174.900 -0.019 0.000 0.990 145 G CA 0.971 46.083 45.100 0.019 0.000 0.646 145 G HN 2.257 nan 8.290 nan 0.000 0.517 146 A N 0.583 123.383 122.820 -0.033 0.000 2.454 146 A HA 0.598 4.918 4.320 -0.000 0.000 0.260 146 A C 0.583 178.117 177.584 -0.083 0.000 1.106 146 A CA 0.514 52.523 52.037 -0.047 0.000 0.780 146 A CB 0.292 19.269 19.000 -0.038 0.000 1.044 146 A HN 0.406 nan 8.150 nan 0.000 0.498 147 K N 1.244 121.596 120.400 -0.080 0.000 2.123 147 K HA 0.636 4.956 4.320 -0.000 0.000 0.259 147 K C -0.318 176.225 176.600 -0.095 0.000 0.960 147 K CA -0.239 55.982 56.287 -0.109 0.000 0.872 147 K CB 1.587 34.032 32.500 -0.092 0.000 1.079 147 K HN 0.884 nan 8.250 nan 0.000 0.440 148 S N 1.007 116.638 115.700 -0.115 0.000 2.537 148 S HA 0.329 4.799 4.470 -0.000 0.000 0.271 148 S C -1.285 173.251 174.600 -0.107 0.000 1.148 148 S CA -1.164 56.980 58.200 -0.092 0.000 0.868 148 S CB 1.411 64.566 63.200 -0.075 0.000 1.115 148 S HN 0.468 nan 8.310 nan 0.000 0.461 149 K N 1.481 121.830 120.400 -0.085 0.000 2.234 149 K HA 0.589 4.909 4.320 -0.000 0.000 0.282 149 K C -0.974 175.582 176.600 -0.073 0.000 1.039 149 K CA -0.481 55.751 56.287 -0.091 0.000 0.928 149 K CB 0.654 33.110 32.500 -0.073 0.000 1.039 149 K HN 0.585 nan 8.250 nan 0.000 0.470 150 L N 2.261 123.433 121.223 -0.085 0.000 2.334 150 L HA 0.518 4.858 4.340 -0.000 0.000 0.273 150 L C 0.036 176.897 176.870 -0.015 0.000 1.013 150 L CA -1.170 53.651 54.840 -0.033 0.000 0.816 150 L CB 1.819 43.863 42.059 -0.026 0.000 1.278 150 L HN 0.628 nan 8.230 nan 0.000 0.431 151 A N 1.014 123.850 122.820 0.027 0.000 2.450 151 A HA 0.497 4.817 4.320 -0.000 0.000 0.255 151 A C 0.240 177.793 177.584 -0.051 0.000 1.096 151 A CA -0.237 51.769 52.037 -0.051 0.000 0.778 151 A CB -0.072 18.887 19.000 -0.067 0.000 1.031 151 A HN 0.708 nan 8.150 nan 0.000 0.494 152 T N 0.343 114.809 114.554 -0.147 0.000 2.837 152 T HA 0.598 4.948 4.350 -0.000 0.000 0.285 152 T C -0.869 173.703 174.700 -0.212 0.000 0.984 152 T CA -0.223 61.880 62.100 0.005 0.000 1.049 152 T CB 0.534 69.437 68.868 0.057 0.000 0.947 152 T HN 0.363 nan 8.240 nan 0.000 0.472 153 Y N 1.267 121.709 120.300 0.236 0.000 2.331 153 Y HA 0.530 5.080 4.550 -0.000 0.000 0.334 153 Y C -0.128 175.885 175.900 0.189 0.000 0.960 153 Y CA -1.250 56.950 58.100 0.166 0.000 1.130 153 Y CB 1.477 40.003 38.460 0.110 0.000 1.164 153 Y HN 0.503 nan 8.280 nan 0.000 0.458 154 V N 3.343 123.406 119.914 0.250 0.000 2.539 154 V HA 0.184 4.304 4.120 -0.000 0.000 0.292 154 V C -0.098 176.066 176.094 0.117 0.000 1.045 154 V CA -0.879 61.544 62.300 0.204 0.000 0.945 154 V CB 1.661 33.603 31.823 0.198 0.000 0.993 154 V HN 0.715 nan 8.190 nan 0.000 0.464 155 D N 2.935 123.360 120.400 0.043 0.000 2.225 155 D HA 0.623 5.262 4.640 -0.000 0.000 0.248 155 D C -0.501 175.819 176.300 0.034 0.000 1.096 155 D CA -0.000 54.010 54.000 0.017 0.000 0.863 155 D CB 1.892 42.664 40.800 -0.047 0.000 1.156 155 D HN 0.755 nan 8.370 nan 0.000 0.450 156 A N 4.378 127.224 122.820 0.043 0.000 2.549 156 A HA 0.588 4.908 4.320 -0.000 0.000 0.297 156 A C -2.859 174.752 177.584 0.044 0.000 1.061 156 A CA -1.238 50.827 52.037 0.047 0.000 0.690 156 A CB 2.286 21.323 19.000 0.061 0.000 1.287 156 A HN 0.417 nan 8.150 nan 0.000 0.402 157 P HA 0.266 nan 4.420 nan 0.000 0.282 157 P C -0.361 176.967 177.300 0.046 0.000 1.262 157 P CA 0.037 63.163 63.100 0.044 0.000 0.773 157 P CB 1.200 32.921 31.700 0.035 0.000 0.879 158 V N 4.267 124.211 119.914 0.051 0.000 2.302 158 V HA -0.045 4.075 4.120 -0.000 0.000 0.244 158 V C 1.779 177.891 176.094 0.030 0.000 1.160 158 V CA 0.578 62.903 62.300 0.041 0.000 1.127 158 V CB -0.722 31.123 31.823 0.035 0.000 1.253 158 V HN 0.593 nan 8.190 nan 0.000 0.496 159 D N 3.256 123.674 120.400 0.030 0.000 2.149 159 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 159 D C 0.994 177.304 176.300 0.016 0.000 0.990 159 D CA 1.648 55.662 54.000 0.023 0.000 0.839 159 D CB 0.356 41.171 40.800 0.024 0.000 0.948 159 D HN 0.733 nan 8.370 nan 0.000 0.460 160 S N -2.670 113.042 115.700 0.019 0.000 2.643 160 S HA 0.504 4.974 4.470 -0.000 0.000 0.266 160 S C -1.363 173.251 174.600 0.024 0.000 1.130 160 S CA -1.099 57.109 58.200 0.015 0.000 0.817 160 S CB 1.452 64.661 63.200 0.016 0.000 1.107 160 S HN -0.111 nan 8.310 nan 0.000 0.471 161 V N 1.026 120.952 119.914 0.021 0.000 2.735 161 V HA 0.790 4.910 4.120 -0.000 0.000 0.310 161 V C -0.527 175.593 176.094 0.045 0.000 1.061 161 V CA -0.249 62.070 62.300 0.033 0.000 0.913 161 V CB 2.119 33.949 31.823 0.011 0.000 1.005 161 V HN 1.076 nan 8.190 nan 0.000 0.428 162 T N 5.539 120.140 114.554 0.079 0.000 2.841 162 T HA 0.668 5.018 4.350 -0.000 0.000 0.283 162 T C -0.588 174.185 174.700 0.122 0.000 1.000 162 T CA -0.216 61.936 62.100 0.087 0.000 0.977 162 T CB 1.217 70.137 68.868 0.087 0.000 0.979 162 T HN 0.414 nan 8.240 nan 0.000 0.446 163 I N 2.759 123.382 120.570 0.088 0.000 2.420 163 I HA 0.545 4.714 4.170 -0.000 0.000 0.282 163 I C 0.761 176.930 176.117 0.088 0.000 1.019 163 I CA -0.582 60.773 61.300 0.092 0.000 1.130 163 I CB 1.293 39.322 38.000 0.047 0.000 1.262 163 I HN 0.712 nan 8.210 nan 0.000 0.454 164 G N 2.452 111.328 108.800 0.127 0.000 2.938 164 G HA2 0.330 4.289 3.960 -0.000 0.000 0.258 164 G HA3 0.330 4.289 3.960 -0.000 0.000 0.258 164 G C 0.876 175.826 174.900 0.083 0.000 1.356 164 G CA 0.085 45.233 45.100 0.080 0.000 1.052 164 G HN 0.534 nan 8.290 nan 0.000 0.550 165 S N -0.626 115.107 115.700 0.054 0.000 2.399 165 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 165 S C 0.915 175.560 174.600 0.076 0.000 1.022 165 S CA 1.703 59.933 58.200 0.049 0.000 0.983 165 S CB -0.099 63.117 63.200 0.027 0.000 0.803 165 S HN 0.395 nan 8.310 nan 0.000 0.480 166 D N 2.201 122.670 120.400 0.116 0.000 2.352 166 D HA 0.448 5.087 4.640 -0.000 0.000 0.236 166 D C 1.176 177.659 176.300 0.305 0.000 1.148 166 D CA 0.830 54.939 54.000 0.182 0.000 0.844 166 D CB -0.107 40.786 40.800 0.156 0.000 0.933 166 D HN 0.638 nan 8.370 nan 0.000 0.507 167 G N 0.555 109.477 108.800 0.203 0.000 2.610 167 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.304 167 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.304 167 G C -0.952 173.994 174.900 0.077 0.000 1.309 167 G CA -0.772 44.379 45.100 0.085 0.000 0.906 167 G HN 0.287 nan 8.290 nan 0.000 0.521 168 L N 0.054 121.188 121.223 -0.148 0.000 2.292 168 L HA 0.798 5.138 4.340 -0.000 0.000 0.284 168 L C -0.694 175.907 176.870 -0.448 0.000 1.065 168 L CA -1.047 53.714 54.840 -0.132 0.000 0.806 168 L CB 0.737 42.741 42.059 -0.092 0.000 1.175 168 L HN 0.604 nan 8.230 nan 0.000 0.431 169 Y N 4.259 124.563 120.300 0.006 0.000 2.499 169 Y HA 0.502 5.052 4.550 -0.000 0.000 0.347 169 Y C -0.395 175.510 175.900 0.008 0.000 0.987 169 Y CA -0.792 57.313 58.100 0.008 0.000 1.044 169 Y CB 1.877 40.342 38.460 0.008 0.000 1.245 169 Y HN 0.337 nan 8.280 nan 0.000 0.461 170 L N 3.199 124.496 121.223 0.123 0.000 2.307 170 L HA 0.474 4.814 4.340 -0.000 0.000 0.282 170 L C -0.589 176.340 176.870 0.099 0.000 1.051 170 L CA -0.848 54.041 54.840 0.081 0.000 0.804 170 L CB 0.872 42.960 42.059 0.049 0.000 1.197 170 L HN 0.622 nan 8.230 nan 0.000 0.431 171 N N 4.838 123.581 118.700 0.072 0.000 2.589 171 N HA 0.361 5.101 4.740 -0.000 0.000 0.232 171 N C -0.697 174.843 175.510 0.050 0.000 1.015 171 N CA -0.265 52.821 53.050 0.060 0.000 0.931 171 N CB 1.428 39.943 38.487 0.047 0.000 1.150 171 N HN 0.452 nan 8.380 nan 0.000 0.512 172 L N 1.586 122.841 121.223 0.055 0.000 2.319 172 L HA 0.228 4.568 4.340 -0.000 0.000 0.280 172 L C 0.736 177.634 176.870 0.047 0.000 1.099 172 L CA -0.414 54.457 54.840 0.052 0.000 0.828 172 L CB 0.247 42.341 42.059 0.059 0.000 1.150 172 L HN 0.229 nan 8.230 nan 0.000 0.442 173 T N 2.968 117.547 114.554 0.042 0.000 2.829 173 T HA 0.259 4.609 4.350 -0.000 0.000 0.293 173 T C 1.174 175.901 174.700 0.045 0.000 0.970 173 T CA 0.844 62.967 62.100 0.038 0.000 1.168 173 T CB 0.907 69.795 68.868 0.033 0.000 0.911 173 T HN 1.042 nan 8.240 nan 0.000 0.535 174 G N 2.737 111.563 108.800 0.044 0.000 2.812 174 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.219 174 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.219 174 G C 0.947 175.882 174.900 0.058 0.000 1.275 174 G CA 0.327 45.460 45.100 0.055 0.000 0.769 174 G HN 0.610 nan 8.290 nan 0.000 0.527 175 L N 1.021 122.281 121.223 0.062 0.000 2.044 175 L HA 0.423 4.763 4.340 -0.000 0.000 0.205 175 L C 2.193 179.091 176.870 0.048 0.000 1.075 175 L CA 1.997 56.873 54.840 0.061 0.000 0.747 175 L CB -0.663 41.437 42.059 0.069 0.000 0.903 175 L HN 1.431 nan 8.230 nan 0.000 0.435 176 G N -1.245 107.583 108.800 0.046 0.000 2.253 176 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.190 176 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.190 176 G C -0.386 174.544 174.900 0.050 0.000 1.274 176 G CA -0.213 44.910 45.100 0.039 0.000 1.275 176 G HN -0.019 nan 8.290 nan 0.000 0.518 177 T N 0.391 114.976 114.554 0.052 0.000 2.928 177 T HA 0.686 5.036 4.350 -0.000 0.000 0.284 177 T C -0.415 174.355 174.700 0.117 0.000 1.008 177 T CA 0.773 62.923 62.100 0.083 0.000 1.057 177 T CB 1.276 70.177 68.868 0.055 0.000 1.018 177 T HN 1.431 nan 8.240 nan 0.000 0.493 178 S N 3.373 119.175 115.700 0.169 0.000 2.592 178 S HA 0.521 4.990 4.470 -0.000 0.000 0.275 178 S C -3.013 171.675 174.600 0.147 0.000 1.169 178 S CA -1.257 57.032 58.200 0.149 0.000 0.958 178 S CB 1.637 64.890 63.200 0.089 0.000 1.095 178 S HN 0.431 nan 8.310 nan 0.000 0.471 179 P HA 0.129 nan 4.420 nan 0.000 0.276 179 P C -0.235 176.971 177.300 -0.157 0.000 1.230 179 P CA -0.592 62.384 63.100 -0.207 0.000 0.776 179 P CB 0.474 32.094 31.700 -0.133 0.000 0.888 180 L N 3.690 124.776 121.223 -0.229 0.000 2.597 180 L HA 0.155 4.495 4.340 -0.000 0.000 0.271 180 L C 0.816 177.624 176.870 -0.104 0.000 1.157 180 L CA 1.361 56.127 54.840 -0.124 0.000 0.928 180 L CB -0.705 41.276 42.059 -0.131 0.000 1.216 180 L HN 0.777 nan 8.230 nan 0.000 0.481 181 A N 3.791 126.582 122.820 -0.048 0.000 3.483 181 A HA -0.146 4.173 4.320 -0.000 0.000 0.206 181 A C 1.378 178.965 177.584 0.004 0.000 1.437 181 A CA 0.278 52.298 52.037 -0.027 0.000 1.324 181 A CB -0.993 17.981 19.000 -0.043 0.000 0.762 181 A HN 0.665 nan 8.150 nan 0.000 0.416 182 N N 0.607 119.313 118.700 0.011 0.000 2.550 182 N HA 0.117 4.857 4.740 -0.000 0.000 0.186 182 N C 0.064 175.613 175.510 0.064 0.000 1.110 182 N CA 0.798 53.874 53.050 0.043 0.000 0.912 182 N CB 0.238 38.753 38.487 0.046 0.000 0.968 182 N HN 0.425 nan 8.380 nan 0.000 0.448 183 V N 2.447 122.388 119.914 0.045 0.000 2.572 183 V HA -0.044 4.076 4.120 -0.000 0.000 0.291 183 V C 1.366 177.497 176.094 0.062 0.000 1.039 183 V CA 0.124 62.458 62.300 0.056 0.000 1.055 183 V CB 1.661 33.504 31.823 0.033 0.000 0.969 183 V HN 0.251 nan 8.190 nan 0.000 0.482 184 L N 5.380 126.652 121.223 0.080 0.000 2.202 184 L HA 0.283 4.622 4.340 -0.000 0.000 0.205 184 L C 0.850 177.721 176.870 0.001 0.000 1.083 184 L CA 1.415 56.282 54.840 0.044 0.000 0.790 184 L CB -0.063 42.018 42.059 0.037 0.000 0.942 184 L HN 1.019 nan 8.230 nan 0.000 0.452 185 R N -2.596 117.911 120.500 0.012 0.000 3.176 185 R HA 0.180 4.520 4.340 -0.000 0.000 0.284 185 R C -1.704 174.604 176.300 0.012 0.000 0.985 185 R CA -0.763 55.338 56.100 0.001 0.000 0.853 185 R CB 0.256 30.542 30.300 -0.023 0.000 1.309 185 R HN -0.270 nan 8.270 nan 0.000 0.528 186 V N 2.378 122.300 119.914 0.014 0.000 2.322 186 V HA 0.431 4.551 4.120 -0.000 0.000 0.258 186 V C -0.280 175.810 176.094 -0.006 0.000 1.074 186 V CA 0.096 62.410 62.300 0.023 0.000 0.909 186 V CB 0.258 32.112 31.823 0.052 0.000 1.090 186 V HN 0.715 nan 8.190 nan 0.000 0.486 187 S N 0.000 115.693 115.700 -0.012 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 187 S CA 0.000 58.179 58.200 -0.034 0.000 1.107 187 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517