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 2dd4_1_F DATA FIRST_RESID 24 DATA SEQUENCE VSDFEILEMA VRELAIEKGL FSAEDHRVWK DYVHTLGPLP AARLVAKAWL DATA SEQUENCE DPEYKKLCIE DGVEASKAVG VNWVTSPPTQ FGTPSDYCNL RVLADSPTLK DATA SEQUENCE HVVVCTLCSC YPRPILGQSP EWYRSPNYRR RLVRWPRQVL AEFGLQLPSE DATA SEQUENCE VQIRVADSNQ KTRYIVMPVR PEGTDGWTED QLAEIVTRDC LIGVAVPKPG DATA SEQUENCE ITVNAKRPVL KANRPV 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 24 V HA 0.000 nan 4.120 nan 0.000 0.244 24 V C 0.000 176.109 176.094 0.025 0.000 1.182 24 V CA 0.000 62.316 62.300 0.026 0.000 1.235 24 V CB 0.000 31.836 31.823 0.022 0.000 1.184 25 S N 1.311 117.039 115.700 0.047 0.000 2.655 25 S HA 0.413 4.883 4.470 -0.000 0.000 0.265 25 S C 0.582 175.173 174.600 -0.015 0.000 1.240 25 S CA 0.276 58.499 58.200 0.037 0.000 0.986 25 S CB 1.274 64.553 63.200 0.133 0.000 0.985 25 S HN 0.862 nan 8.310 nan 0.000 0.562 26 D N 0.095 120.413 120.400 -0.137 0.000 2.178 26 D HA -0.046 4.594 4.640 -0.000 0.000 0.201 26 D C 1.437 177.618 176.300 -0.198 0.000 0.980 26 D CA 1.183 55.050 54.000 -0.221 0.000 0.842 26 D CB -0.250 40.328 40.800 -0.370 0.000 0.948 26 D HN 0.562 nan 8.370 nan 0.000 0.472 27 F N 1.662 121.619 119.950 0.011 0.000 2.146 27 F HA -0.046 4.481 4.527 -0.000 0.000 0.298 27 F C 2.448 178.257 175.800 0.014 0.000 1.096 27 F CA 0.764 58.772 58.000 0.014 0.000 1.275 27 F CB -0.496 38.513 39.000 0.015 0.000 1.008 27 F HN -0.069 nan 8.300 nan 0.000 0.480 28 E N -0.069 120.247 120.200 0.193 0.000 2.106 28 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 28 E C 2.291 178.932 176.600 0.069 0.000 0.984 28 E CA 0.797 57.266 56.400 0.114 0.000 0.806 28 E CB -0.098 29.655 29.700 0.088 0.000 0.750 28 E HN 0.243 nan 8.360 nan 0.000 0.458 29 I N 0.921 121.516 120.570 0.042 0.000 2.179 29 I HA -0.215 3.955 4.170 -0.000 0.000 0.242 29 I C 2.434 178.564 176.117 0.021 0.000 1.088 29 I CA 0.970 62.279 61.300 0.016 0.000 1.357 29 I CB -0.746 37.248 38.000 -0.009 0.000 1.051 29 I HN 0.196 nan 8.210 nan 0.000 0.409 30 L N 0.946 122.187 121.223 0.030 0.000 2.093 30 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 30 L C 2.499 179.404 176.870 0.058 0.000 1.085 30 L CA 1.773 56.636 54.840 0.039 0.000 0.755 30 L CB -0.785 41.302 42.059 0.047 0.000 0.904 30 L HN 0.195 nan 8.230 nan 0.000 0.435 31 E N -0.483 119.766 120.200 0.082 0.000 2.077 31 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 31 E C 2.049 178.677 176.600 0.047 0.000 0.989 31 E CA 1.458 57.906 56.400 0.079 0.000 0.800 31 E CB -0.107 29.649 29.700 0.093 0.000 0.746 31 E HN 0.411 nan 8.360 nan 0.000 0.452 32 M N 0.284 119.904 119.600 0.033 0.000 2.086 32 M HA -0.122 4.358 4.480 -0.000 0.000 0.261 32 M C 2.409 178.708 176.300 -0.003 0.000 1.067 32 M CA 1.431 56.736 55.300 0.009 0.000 1.116 32 M CB -1.238 31.367 32.600 0.008 0.000 1.348 32 M HN 0.140 nan 8.290 nan 0.000 0.407 33 A N -0.169 122.653 122.820 0.004 0.000 1.883 33 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 33 A C 2.378 179.957 177.584 -0.008 0.000 1.186 33 A CA 1.992 54.026 52.037 -0.005 0.000 0.624 33 A CB -1.036 17.963 19.000 -0.001 0.000 0.822 33 A HN 0.310 nan 8.150 nan 0.000 0.444 34 V N -0.179 119.742 119.914 0.012 0.000 2.343 34 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 34 V C 2.650 178.748 176.094 0.006 0.000 1.051 34 V CA 2.364 64.676 62.300 0.020 0.000 1.036 34 V CB -0.829 31.028 31.823 0.056 0.000 0.654 34 V HN 0.670 nan 8.190 nan 0.000 0.451 35 R N 0.173 120.680 120.500 0.012 0.000 2.073 35 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 35 R C 2.310 178.542 176.300 -0.114 0.000 1.134 35 R CA 1.864 57.956 56.100 -0.012 0.000 0.952 35 R CB -0.240 30.024 30.300 -0.058 0.000 0.850 35 R HN 0.614 nan 8.270 nan 0.000 0.433 36 E N 0.062 120.210 120.200 -0.087 0.000 2.077 36 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 36 E C 1.952 178.478 176.600 -0.123 0.000 0.989 36 E CA 0.948 57.289 56.400 -0.098 0.000 0.800 36 E CB -0.075 29.589 29.700 -0.061 0.000 0.746 36 E HN 0.198 nan 8.360 nan 0.000 0.452 37 L N 1.004 122.165 121.223 -0.103 0.000 2.017 37 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 37 L C 2.370 179.141 176.870 -0.165 0.000 1.073 37 L CA 1.845 56.624 54.840 -0.102 0.000 0.745 37 L CB -1.022 40.999 42.059 -0.064 0.000 0.894 37 L HN 0.045 nan 8.230 nan 0.000 0.432 38 A N -0.599 122.076 122.820 -0.241 0.000 1.877 38 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 38 A C 2.310 179.553 177.584 -0.568 0.000 1.186 38 A CA 1.990 53.771 52.037 -0.426 0.000 0.620 38 A CB -0.736 17.883 19.000 -0.636 0.000 0.822 38 A HN 0.406 nan 8.150 nan 0.000 0.443 39 I N -0.768 119.463 120.570 -0.566 0.000 2.252 39 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 39 I C 2.498 178.486 176.117 -0.216 0.000 1.102 39 I CA 1.463 62.521 61.300 -0.403 0.000 1.385 39 I CB -0.462 37.380 38.000 -0.265 0.000 1.064 39 I HN 0.413 nan 8.210 nan 0.000 0.414 40 E N 0.832 120.930 120.200 -0.169 0.000 2.085 40 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 40 E C 1.793 178.336 176.600 -0.096 0.000 0.994 40 E CA 0.983 57.319 56.400 -0.107 0.000 0.801 40 E CB 0.094 29.743 29.700 -0.085 0.000 0.743 40 E HN 0.256 nan 8.360 nan 0.000 0.453 41 K N -0.652 119.679 120.400 -0.116 0.000 2.486 41 K HA 0.028 4.348 4.320 -0.000 0.000 0.194 41 K C 1.052 177.602 176.600 -0.082 0.000 1.033 41 K CA 0.774 57.009 56.287 -0.087 0.000 1.004 41 K CB 0.522 32.973 32.500 -0.082 0.000 0.798 41 K HN 0.293 nan 8.250 nan 0.000 0.495 42 G N 1.707 110.441 108.800 -0.110 0.000 2.147 42 G HA2 -0.263 3.696 3.960 -0.000 0.000 0.244 42 G HA3 -0.263 3.696 3.960 -0.000 0.000 0.244 42 G C 0.761 175.625 174.900 -0.060 0.000 1.005 42 G CA 0.409 45.463 45.100 -0.077 0.000 0.713 42 G HN 0.303 nan 8.290 nan 0.000 0.515 43 L N -1.632 119.520 121.223 -0.118 0.000 2.109 43 L HA 0.320 4.660 4.340 -0.000 0.000 0.207 43 L C 1.353 178.284 176.870 0.102 0.000 1.086 43 L CA 1.515 56.336 54.840 -0.032 0.000 0.760 43 L CB -0.337 41.686 42.059 -0.059 0.000 0.910 43 L HN 0.626 nan 8.230 nan 0.000 0.437 44 F N -2.717 117.245 119.950 0.021 0.000 2.713 44 F HA 0.570 5.097 4.527 -0.000 0.000 0.311 44 F C -0.393 175.429 175.800 0.038 0.000 1.141 44 F CA -1.653 56.368 58.000 0.035 0.000 0.939 44 F CB 0.651 39.676 39.000 0.041 0.000 1.325 44 F HN -0.187 nan 8.300 nan 0.000 0.453 45 S N 0.872 116.803 115.700 0.384 0.000 2.687 45 S HA 0.736 5.206 4.470 -0.000 0.000 0.283 45 S C 0.874 175.676 174.600 0.336 0.000 1.170 45 S CA -0.282 58.060 58.200 0.236 0.000 1.008 45 S CB 1.390 64.680 63.200 0.149 0.000 1.026 45 S HN 1.472 nan 8.310 nan 0.000 0.541 46 A N 0.608 123.543 122.820 0.192 0.000 1.940 46 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 46 A C 2.053 179.761 177.584 0.207 0.000 1.176 46 A CA 2.045 54.196 52.037 0.190 0.000 0.631 46 A CB -1.246 17.811 19.000 0.095 0.000 0.814 46 A HN 0.947 nan 8.150 nan 0.000 0.446 47 E N 0.638 120.933 120.200 0.157 0.000 2.077 47 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 47 E C 1.435 178.122 176.600 0.145 0.000 0.989 47 E CA 1.606 58.081 56.400 0.125 0.000 0.800 47 E CB -0.305 29.448 29.700 0.089 0.000 0.746 47 E HN 0.545 nan 8.360 nan 0.000 0.452 48 D N -0.790 119.719 120.400 0.182 0.000 2.116 48 D HA -0.201 4.439 4.640 -0.000 0.000 0.193 48 D C 1.868 178.253 176.300 0.141 0.000 0.998 48 D CA 1.601 55.696 54.000 0.159 0.000 0.836 48 D CB -0.561 40.350 40.800 0.185 0.000 0.951 48 D HN 0.381 nan 8.370 nan 0.000 0.449 49 H N 0.827 119.939 119.070 0.069 0.000 2.319 49 H HA 0.017 4.573 4.556 -0.000 0.000 0.299 49 H C 2.173 177.554 175.328 0.088 0.000 1.092 49 H CA 1.668 57.729 56.048 0.021 0.000 1.302 49 H CB 0.213 30.039 29.762 0.107 0.000 1.373 49 H HN -0.036 nan 8.280 nan 0.000 0.497 50 R N -0.515 120.104 120.500 0.198 0.000 2.073 50 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 50 R C 2.417 178.749 176.300 0.053 0.000 1.134 50 R CA 1.431 57.598 56.100 0.112 0.000 0.952 50 R CB -0.450 29.910 30.300 0.101 0.000 0.850 50 R HN 0.216 nan 8.270 nan 0.000 0.433 51 V N 0.233 120.182 119.914 0.059 0.000 2.392 51 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 51 V C 1.997 178.080 176.094 -0.019 0.000 1.059 51 V CA 1.496 63.804 62.300 0.013 0.000 1.051 51 V CB -0.540 31.291 31.823 0.014 0.000 0.658 51 V HN 0.532 nan 8.190 nan 0.000 0.455 52 W N 1.012 122.253 121.300 -0.099 0.000 2.409 52 W HA -0.098 4.562 4.660 -0.000 0.000 0.299 52 W C 2.406 178.880 176.519 -0.075 0.000 1.203 52 W CA 1.590 58.875 57.345 -0.099 0.000 1.298 52 W CB -0.152 29.180 29.460 -0.215 0.000 1.127 52 W HN 0.251 nan 8.180 nan 0.000 0.528 53 K N -0.098 120.325 120.400 0.040 0.000 2.097 53 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 53 K C 1.446 178.030 176.600 -0.027 0.000 1.049 53 K CA 1.728 58.011 56.287 -0.005 0.000 0.933 53 K CB -0.336 32.142 32.500 -0.037 0.000 0.717 53 K HN -0.029 nan 8.250 nan 0.000 0.442 54 D N 0.050 120.431 120.400 -0.031 0.000 2.117 54 D HA -0.173 4.467 4.640 -0.000 0.000 0.198 54 D C 1.778 178.052 176.300 -0.043 0.000 0.982 54 D CA 1.018 55.007 54.000 -0.019 0.000 0.828 54 D CB -0.262 40.527 40.800 -0.018 0.000 0.967 54 D HN 0.177 nan 8.370 nan 0.000 0.464 55 Y N 2.033 122.172 120.300 -0.269 0.000 2.145 55 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 55 Y C 2.212 177.920 175.900 -0.319 0.000 1.145 55 Y CA 1.044 58.913 58.100 -0.384 0.000 1.148 55 Y CB -0.557 37.475 38.460 -0.713 0.000 0.981 55 Y HN -0.222 nan 8.280 nan 0.000 0.507 56 V N 0.259 119.903 119.914 -0.450 0.000 2.332 56 V HA -0.354 3.766 4.120 -0.000 0.000 0.248 56 V C 2.296 178.232 176.094 -0.263 0.000 1.055 56 V CA 2.449 64.522 62.300 -0.379 0.000 1.038 56 V CB -1.098 30.665 31.823 -0.099 0.000 0.651 56 V HN 0.538 nan 8.190 nan 0.000 0.450 57 H N 1.078 120.008 119.070 -0.233 0.000 2.422 57 H HA -0.160 4.396 4.556 -0.000 0.000 0.298 57 H C 2.369 177.580 175.328 -0.194 0.000 1.098 57 H CA 2.086 58.032 56.048 -0.171 0.000 1.315 57 H CB -0.204 29.488 29.762 -0.116 0.000 1.382 57 H HN 0.615 nan 8.280 nan 0.000 0.523 58 T N -1.787 112.591 114.554 -0.292 0.000 3.055 58 T HA 0.053 4.403 4.350 -0.000 0.000 0.265 58 T C 0.965 175.455 174.700 -0.349 0.000 1.111 58 T CA -0.020 61.889 62.100 -0.318 0.000 1.118 58 T CB -0.372 68.351 68.868 -0.242 0.000 0.909 58 T HN 0.140 nan 8.240 nan 0.000 0.501 59 L N 1.698 122.669 121.223 -0.420 0.000 2.456 59 L HA 0.577 4.917 4.340 -0.000 0.000 0.272 59 L C 0.997 177.718 176.870 -0.248 0.000 1.189 59 L CA 0.089 54.709 54.840 -0.367 0.000 0.846 59 L CB 0.234 42.042 42.059 -0.418 0.000 1.111 59 L HN 0.499 nan 8.230 nan 0.000 0.475 60 G N 2.131 110.816 108.800 -0.192 0.000 2.495 60 G HA2 0.385 4.345 3.960 -0.000 0.000 0.294 60 G HA3 0.385 4.345 3.960 -0.000 0.000 0.294 60 G C -2.817 172.025 174.900 -0.097 0.000 1.397 60 G CA -0.490 44.531 45.100 -0.132 0.000 0.790 60 G HN 0.296 nan 8.290 nan 0.000 0.486 61 P HA 0.083 nan 4.420 nan 0.000 0.227 61 P C 2.135 179.407 177.300 -0.048 0.000 1.161 61 P CA -0.088 62.983 63.100 -0.048 0.000 0.788 61 P CB 0.324 32.012 31.700 -0.020 0.000 0.822 62 L N 1.083 122.275 121.223 -0.052 0.000 1.997 62 L HA -0.147 4.193 4.340 -0.000 0.000 0.216 62 L C -0.814 176.030 176.870 -0.044 0.000 1.074 62 L CA 2.913 57.725 54.840 -0.045 0.000 0.763 62 L CB -2.213 39.815 42.059 -0.052 0.000 0.890 62 L HN 0.035 nan 8.230 nan 0.000 0.434 63 P HA -0.170 nan 4.420 nan 0.000 0.215 63 P C 1.572 178.863 177.300 -0.016 0.000 1.157 63 P CA 2.190 65.271 63.100 -0.032 0.000 0.868 63 P CB -0.231 31.445 31.700 -0.041 0.000 0.788 64 A N -0.215 122.591 122.820 -0.023 0.000 1.933 64 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 64 A C 2.315 179.865 177.584 -0.058 0.000 1.175 64 A CA 2.026 54.048 52.037 -0.024 0.000 0.628 64 A CB -1.603 17.376 19.000 -0.036 0.000 0.814 64 A HN 0.187 nan 8.150 nan 0.000 0.444 65 A N -0.028 122.756 122.820 -0.060 0.000 1.877 65 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 65 A C 2.248 179.770 177.584 -0.103 0.000 1.186 65 A CA 1.568 53.556 52.037 -0.082 0.000 0.620 65 A CB -0.486 18.491 19.000 -0.040 0.000 0.822 65 A HN 0.550 nan 8.150 nan 0.000 0.443 66 R N -0.882 119.582 120.500 -0.061 0.000 2.096 66 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 66 R C 2.232 178.499 176.300 -0.055 0.000 1.127 66 R CA 1.344 57.411 56.100 -0.054 0.000 0.968 66 R CB -0.591 29.686 30.300 -0.039 0.000 0.861 66 R HN 0.615 nan 8.270 nan 0.000 0.440 67 L N 0.845 122.058 121.223 -0.016 0.000 2.042 67 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 67 L C 2.088 178.964 176.870 0.009 0.000 1.076 67 L CA 1.338 56.232 54.840 0.091 0.000 0.749 67 L CB -0.145 41.971 42.059 0.094 0.000 0.893 67 L HN -0.034 nan 8.230 nan 0.000 0.432 68 V N 0.283 120.076 119.914 -0.201 0.000 2.295 68 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 68 V C 2.864 178.528 176.094 -0.716 0.000 1.049 68 V CA 1.721 63.715 62.300 -0.510 0.000 1.024 68 V CB -1.153 30.277 31.823 -0.655 0.000 0.648 68 V HN 0.619 nan 8.190 nan 0.000 0.447 69 A N -0.374 122.155 122.820 -0.485 0.000 1.908 69 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 69 A C 2.305 179.891 177.584 0.003 0.000 1.181 69 A CA 2.196 54.119 52.037 -0.190 0.000 0.627 69 A CB -0.496 18.495 19.000 -0.014 0.000 0.818 69 A HN 0.540 nan 8.150 nan 0.000 0.445 70 K N -0.587 119.800 120.400 -0.022 0.000 2.057 70 K HA -0.068 4.252 4.320 -0.000 0.000 0.207 70 K C 2.319 179.023 176.600 0.174 0.000 1.049 70 K CA 1.077 57.362 56.287 -0.002 0.000 0.931 70 K CB -0.313 32.039 32.500 -0.246 0.000 0.714 70 K HN 0.461 nan 8.250 nan 0.000 0.440 71 A N 0.815 123.785 122.820 0.249 0.000 1.933 71 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 71 A C 1.652 179.391 177.584 0.259 0.000 1.175 71 A CA 1.060 53.252 52.037 0.258 0.000 0.628 71 A CB -0.703 18.328 19.000 0.050 0.000 0.814 71 A HN 0.380 nan 8.150 nan 0.000 0.444 72 W N -0.124 121.234 121.300 0.097 0.000 2.374 72 W HA -0.006 4.654 4.660 -0.000 0.000 0.288 72 W C 1.688 178.239 176.519 0.053 0.000 1.218 72 W CA 0.743 58.123 57.345 0.057 0.000 1.245 72 W CB -0.841 28.643 29.460 0.041 0.000 1.126 72 W HN 0.276 nan 8.180 nan 0.000 0.545 73 L N -0.887 120.509 121.223 0.289 0.000 2.585 73 L HA 0.117 4.457 4.340 -0.000 0.000 0.226 73 L C 0.041 176.990 176.870 0.133 0.000 1.113 73 L CA 0.463 55.410 54.840 0.178 0.000 0.876 73 L CB -0.127 42.020 42.059 0.146 0.000 1.072 73 L HN -0.319 nan 8.230 nan 0.000 0.468 74 D N -0.395 120.099 120.400 0.157 0.000 2.358 74 D HA 0.221 4.861 4.640 -0.000 0.000 0.253 74 D C -2.006 174.388 176.300 0.156 0.000 1.288 74 D CA -1.920 52.163 54.000 0.139 0.000 0.950 74 D CB 1.914 42.793 40.800 0.132 0.000 1.197 74 D HN -0.249 nan 8.370 nan 0.000 0.550 75 P HA -0.168 nan 4.420 nan 0.000 0.217 75 P C 1.101 178.449 177.300 0.081 0.000 1.151 75 P CA 1.020 64.174 63.100 0.090 0.000 0.849 75 P CB 0.445 32.184 31.700 0.065 0.000 0.787 76 E N -1.788 118.466 120.200 0.091 0.000 2.072 76 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 76 E C 1.925 178.587 176.600 0.103 0.000 0.985 76 E CA 0.734 57.182 56.400 0.081 0.000 0.801 76 E CB -0.496 29.252 29.700 0.080 0.000 0.750 76 E HN 0.174 nan 8.360 nan 0.000 0.452 77 Y N 1.655 121.964 120.300 0.015 0.000 2.242 77 Y HA -0.136 4.414 4.550 -0.000 0.000 0.291 77 Y C 2.206 178.107 175.900 0.002 0.000 1.137 77 Y CA 1.907 60.011 58.100 0.007 0.000 1.181 77 Y CB -0.100 38.364 38.460 0.007 0.000 0.989 77 Y HN -0.088 nan 8.280 nan 0.000 0.527 78 K N 0.517 120.917 120.400 0.000 0.000 2.026 78 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 78 K C 2.006 178.537 176.600 -0.116 0.000 1.048 78 K CA 1.908 58.151 56.287 -0.074 0.000 0.929 78 K CB -0.115 32.413 32.500 0.046 0.000 0.713 78 K HN 0.274 nan 8.250 nan 0.000 0.439 79 K N 0.441 120.805 120.400 -0.060 0.000 2.097 79 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 79 K C 2.115 178.655 176.600 -0.100 0.000 1.049 79 K CA 1.222 57.475 56.287 -0.056 0.000 0.933 79 K CB -0.196 32.292 32.500 -0.020 0.000 0.717 79 K HN 0.120 nan 8.250 nan 0.000 0.442 80 L N 1.096 122.234 121.223 -0.142 0.000 2.056 80 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 80 L C 2.073 178.797 176.870 -0.244 0.000 1.078 80 L CA 1.632 56.371 54.840 -0.169 0.000 0.749 80 L CB -0.462 41.500 42.059 -0.161 0.000 0.901 80 L HN 0.188 nan 8.230 nan 0.000 0.433 81 C N -0.303 118.772 119.300 -0.376 0.000 2.413 81 C HA -0.162 4.298 4.460 -0.000 0.000 0.276 81 C C 2.710 177.578 174.990 -0.203 0.000 1.236 81 C CA 1.073 59.883 59.018 -0.346 0.000 1.735 81 C CB -0.922 26.581 27.740 -0.395 0.000 2.031 81 C HN 0.579 nan 8.230 nan 0.000 0.474 82 I N 0.670 121.146 120.570 -0.157 0.000 2.286 82 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 82 I C 2.592 178.656 176.117 -0.087 0.000 1.115 82 I CA 1.681 62.919 61.300 -0.103 0.000 1.392 82 I CB -0.428 37.531 38.000 -0.068 0.000 1.065 82 I HN 0.347 nan 8.210 nan 0.000 0.418 83 E N 0.422 120.567 120.200 -0.091 0.000 2.166 83 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 83 E C 0.351 176.900 176.600 -0.085 0.000 0.967 83 E CA 0.784 57.140 56.400 -0.073 0.000 0.840 83 E CB 0.360 30.025 29.700 -0.058 0.000 0.795 83 E HN 0.160 nan 8.360 nan 0.000 0.470 84 D N -0.769 119.566 120.400 -0.109 0.000 2.517 84 D HA 0.221 4.861 4.640 -0.000 0.000 0.263 84 D C 0.804 177.014 176.300 -0.151 0.000 1.233 84 D CA 0.208 54.139 54.000 -0.115 0.000 0.849 84 D CB 0.456 41.205 40.800 -0.085 0.000 1.261 84 D HN 0.171 nan 8.370 nan 0.000 0.516 85 G N 0.675 109.364 108.800 -0.185 0.000 2.469 85 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 85 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 85 G C 1.577 176.328 174.900 -0.248 0.000 1.136 85 G CA 1.104 46.069 45.100 -0.226 0.000 0.759 85 G HN 0.414 nan 8.290 nan 0.000 0.562 86 V N 0.668 120.415 119.914 -0.278 0.000 2.295 86 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 86 V C 2.660 178.712 176.094 -0.069 0.000 1.049 86 V CA 2.319 64.471 62.300 -0.248 0.000 1.024 86 V CB -0.360 31.347 31.823 -0.192 0.000 0.648 86 V HN 0.442 nan 8.190 nan 0.000 0.447 87 E N 0.744 120.910 120.200 -0.057 0.000 2.072 87 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 87 E C 2.149 178.770 176.600 0.034 0.000 0.985 87 E CA 1.586 57.985 56.400 -0.002 0.000 0.801 87 E CB -0.545 29.146 29.700 -0.015 0.000 0.750 87 E HN 0.490 nan 8.360 nan 0.000 0.452 88 A N -0.081 122.728 122.820 -0.018 0.000 1.933 88 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 88 A C 2.420 180.104 177.584 0.167 0.000 1.175 88 A CA 1.865 53.915 52.037 0.022 0.000 0.628 88 A CB -1.005 17.826 19.000 -0.282 0.000 0.814 88 A HN 0.313 nan 8.150 nan 0.000 0.444 89 S N -0.420 115.347 115.700 0.112 0.000 2.400 89 S HA -0.199 4.271 4.470 -0.000 0.000 0.232 89 S C 1.929 176.642 174.600 0.189 0.000 1.025 89 S CA 1.831 60.151 58.200 0.200 0.000 0.993 89 S CB -0.344 63.057 63.200 0.335 0.000 0.808 89 S HN 0.646 nan 8.310 nan 0.000 0.478 90 K N 0.880 121.374 120.400 0.158 0.000 2.097 90 K HA -0.004 4.316 4.320 -0.000 0.000 0.206 90 K C 2.284 178.938 176.600 0.090 0.000 1.049 90 K CA 1.148 57.504 56.287 0.115 0.000 0.933 90 K CB -0.362 32.194 32.500 0.094 0.000 0.717 90 K HN 0.416 nan 8.250 nan 0.000 0.442 91 A N 1.238 124.130 122.820 0.120 0.000 2.131 91 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 91 A C 1.922 179.503 177.584 -0.005 0.000 1.158 91 A CA 1.587 53.651 52.037 0.046 0.000 0.665 91 A CB -0.444 18.577 19.000 0.034 0.000 0.795 91 A HN 0.216 nan 8.150 nan 0.000 0.460 92 V N -4.989 114.951 119.914 0.044 0.000 3.121 92 V HA 0.614 4.734 4.120 -0.000 0.000 0.344 92 V C 1.097 177.196 176.094 0.009 0.000 1.390 92 V CA 0.383 62.691 62.300 0.013 0.000 1.177 92 V CB -0.759 31.083 31.823 0.031 0.000 1.163 92 V HN 1.332 nan 8.190 nan 0.000 0.484 93 G N 0.270 109.079 108.800 0.016 0.000 2.179 93 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.260 93 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.260 93 G C 0.061 174.962 174.900 0.000 0.000 0.977 93 G CA 0.104 45.205 45.100 0.001 0.000 0.641 93 G HN 0.948 nan 8.290 nan 0.000 0.533 94 V N 1.831 121.761 119.914 0.027 0.000 2.313 94 V HA 0.466 4.586 4.120 -0.000 0.000 0.278 94 V C 0.004 176.149 176.094 0.085 0.000 1.017 94 V CA -1.098 61.202 62.300 -0.001 0.000 0.823 94 V CB 1.554 33.351 31.823 -0.045 0.000 1.010 94 V HN 0.372 nan 8.190 nan 0.000 0.443 95 N N 3.884 122.610 118.700 0.044 0.000 2.485 95 N HA 0.133 4.873 4.740 -0.000 0.000 0.243 95 N C 0.481 176.054 175.510 0.105 0.000 0.987 95 N CA -0.401 52.722 53.050 0.122 0.000 0.940 95 N CB 1.059 39.585 38.487 0.064 0.000 1.122 95 N HN 0.634 nan 8.380 nan 0.000 0.509 96 W N 2.863 124.166 121.300 0.005 0.000 2.387 96 W HA -0.106 4.554 4.660 0.000 0.000 0.272 96 W C 1.843 178.369 176.519 0.011 0.000 1.224 96 W CA 0.367 57.719 57.345 0.013 0.000 1.210 96 W CB -0.145 29.327 29.460 0.021 0.000 1.125 96 W HN 0.403 nan 8.180 nan 0.000 0.572 97 V N -0.842 119.188 119.914 0.194 0.000 2.436 97 V HA -0.141 3.979 4.120 -0.000 0.000 0.240 97 V C 2.314 178.422 176.094 0.023 0.000 1.040 97 V CA 2.241 64.614 62.300 0.123 0.000 1.052 97 V CB -1.007 30.892 31.823 0.126 0.000 0.707 97 V HN 0.232 nan 8.190 nan 0.000 0.469 98 T N -3.510 111.046 114.554 0.003 0.000 3.051 98 T HA 0.002 4.352 4.350 -0.000 0.000 0.255 98 T C 1.899 176.527 174.700 -0.119 0.000 1.085 98 T CA 1.075 63.144 62.100 -0.050 0.000 1.109 98 T CB 0.131 68.988 68.868 -0.019 0.000 0.921 98 T HN 0.265 nan 8.240 nan 0.000 0.488 99 S N 2.721 118.346 115.700 -0.125 0.000 2.356 99 S HA 0.088 4.558 4.470 -0.000 0.000 0.223 99 S C -1.555 172.819 174.600 -0.376 0.000 1.032 99 S CA 0.363 58.464 58.200 -0.165 0.000 1.005 99 S CB -1.002 62.134 63.200 -0.106 0.000 0.867 99 S HN 0.477 nan 8.310 nan 0.000 0.449 100 P HA 0.135 nan 4.420 nan 0.000 0.269 100 P C -2.073 174.746 177.300 -0.802 0.000 1.215 100 P CA -1.086 61.404 63.100 -1.017 0.000 0.780 100 P CB 0.152 31.474 31.700 -0.631 0.000 0.898 101 P HA -0.198 nan 4.420 nan 0.000 0.218 101 P C 1.358 178.459 177.300 -0.331 0.000 1.146 101 P CA 1.722 64.493 63.100 -0.549 0.000 0.813 101 P CB -0.411 30.957 31.700 -0.553 0.000 0.778 102 T N -4.482 109.832 114.554 -0.400 0.000 2.904 102 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 102 T C 1.359 175.815 174.700 -0.406 0.000 1.059 102 T CA 0.780 62.550 62.100 -0.550 0.000 1.137 102 T CB -0.849 67.158 68.868 -1.434 0.000 0.879 102 T HN 0.145 nan 8.240 nan 0.000 0.467 103 Q N -0.188 119.417 119.800 -0.325 0.000 2.506 103 Q HA -0.180 4.160 4.340 -0.000 0.000 0.268 103 Q C -0.391 175.638 176.000 0.048 0.000 1.002 103 Q CA 0.971 56.705 55.803 -0.115 0.000 1.052 103 Q CB -1.658 27.060 28.738 -0.032 0.000 1.383 103 Q HN 0.926 nan 8.270 nan 0.000 0.537 104 F N -2.791 117.169 119.950 0.017 0.000 2.875 104 F HA 0.583 5.110 4.527 -0.000 0.000 0.334 104 F C 0.436 176.279 175.800 0.073 0.000 1.228 104 F CA 0.364 58.393 58.000 0.047 0.000 1.094 104 F CB 0.333 39.362 39.000 0.049 0.000 1.239 104 F HN 0.233 nan 8.300 nan 0.000 0.509 105 G N 1.532 110.351 108.800 0.032 0.000 2.733 105 G HA2 0.120 4.080 3.960 -0.000 0.000 0.686 105 G HA3 0.120 4.080 3.960 -0.000 0.000 0.686 105 G C -0.219 174.655 174.900 -0.042 0.000 1.373 105 G CA -0.499 44.638 45.100 0.061 0.000 0.838 105 G HN 1.087 nan 8.290 nan 0.000 0.588 106 T N 0.087 114.644 114.554 0.005 0.000 2.932 106 T HA 0.486 4.836 4.350 -0.000 0.000 0.312 106 T C -0.796 173.920 174.700 0.027 0.000 1.071 106 T CA -0.244 61.917 62.100 0.103 0.000 1.128 106 T CB 1.469 70.454 68.868 0.196 0.000 0.984 106 T HN 0.333 nan 8.240 nan 0.000 0.549 107 P HA -0.025 nan 4.420 nan 0.000 0.218 107 P C 1.456 178.551 177.300 -0.342 0.000 1.148 107 P CA 0.826 63.903 63.100 -0.039 0.000 0.822 107 P CB 0.079 31.746 31.700 -0.056 0.000 0.784 108 S N -1.373 114.149 115.700 -0.298 0.000 2.492 108 S HA 0.011 4.481 4.470 -0.000 0.000 0.218 108 S C 1.180 175.541 174.600 -0.398 0.000 1.016 108 S CA 0.619 58.599 58.200 -0.367 0.000 0.916 108 S CB -0.288 62.831 63.200 -0.134 0.000 0.791 108 S HN 0.221 nan 8.310 nan 0.000 0.513 109 D N -0.122 120.148 120.400 -0.216 0.000 2.367 109 D HA 0.188 4.828 4.640 -0.000 0.000 0.207 109 D C -0.229 176.198 176.300 0.212 0.000 1.034 109 D CA 0.180 54.209 54.000 0.048 0.000 0.861 109 D CB 0.148 41.027 40.800 0.133 0.000 0.943 109 D HN 0.233 nan 8.370 nan 0.000 0.515 110 Y N -0.472 119.971 120.300 0.240 0.000 2.855 110 Y HA -0.344 4.206 4.550 -0.000 0.000 0.414 110 Y C 0.787 176.883 175.900 0.327 0.000 1.503 110 Y CA -0.622 57.615 58.100 0.229 0.000 1.572 110 Y CB -0.970 37.573 38.460 0.138 0.000 1.659 110 Y HN 0.064 nan 8.280 nan 0.000 0.429 111 C N 0.843 120.393 119.300 0.416 0.000 2.814 111 C HA 0.448 4.908 4.460 -0.000 0.000 0.242 111 C C 0.315 175.313 174.990 0.013 0.000 1.704 111 C CA -0.397 58.799 59.018 0.297 0.000 1.608 111 C CB -1.177 26.721 27.740 0.262 0.000 2.939 111 C HN 0.571 nan 8.230 nan 0.000 0.512 112 N N 1.550 120.175 118.700 -0.125 0.000 2.733 112 N HA 0.359 5.099 4.740 -0.000 0.000 0.271 112 N C -0.864 174.362 175.510 -0.474 0.000 1.720 112 N CA -0.234 52.656 53.050 -0.266 0.000 0.803 112 N CB 0.263 38.651 38.487 -0.165 0.000 1.208 112 N HN 0.440 nan 8.380 nan 0.000 0.498 113 L N 1.178 121.902 121.223 -0.831 0.000 2.367 113 L HA 0.493 4.833 4.340 -0.000 0.000 0.275 113 L C -0.302 176.269 176.870 -0.498 0.000 1.129 113 L CA 0.263 54.566 54.840 -0.895 0.000 0.839 113 L CB 0.342 41.516 42.059 -1.475 0.000 1.133 113 L HN 0.274 nan 8.230 nan 0.000 0.453 114 R N 3.725 124.017 120.500 -0.346 0.000 2.670 114 R HA 0.654 4.994 4.340 -0.000 0.000 0.289 114 R C -1.485 174.778 176.300 -0.061 0.000 0.965 114 R CA -1.005 54.998 56.100 -0.161 0.000 0.899 114 R CB 2.191 32.466 30.300 -0.042 0.000 1.173 114 R HN 0.480 nan 8.270 nan 0.000 0.456 115 V N 4.939 124.801 119.914 -0.087 0.000 2.370 115 V HA 0.330 4.450 4.120 -0.000 0.000 0.283 115 V C -0.015 176.001 176.094 -0.130 0.000 1.023 115 V CA -0.704 61.538 62.300 -0.096 0.000 0.857 115 V CB 1.439 33.182 31.823 -0.133 0.000 0.985 115 V HN 0.530 nan 8.190 nan 0.000 0.443 116 L N 4.818 125.915 121.223 -0.209 0.000 2.260 116 L HA 0.650 4.990 4.340 -0.000 0.000 0.289 116 L C 0.587 177.203 176.870 -0.423 0.000 1.057 116 L CA -0.285 54.252 54.840 -0.504 0.000 0.811 116 L CB 1.168 42.690 42.059 -0.896 0.000 1.184 116 L HN 0.715 nan 8.230 nan 0.000 0.429 117 A N 3.011 125.694 122.820 -0.230 0.000 2.279 117 A HA 0.395 4.715 4.320 -0.000 0.000 0.306 117 A C -0.302 177.391 177.584 0.181 0.000 1.300 117 A CA -0.700 51.331 52.037 -0.010 0.000 0.925 117 A CB 0.115 19.125 19.000 0.016 0.000 1.152 117 A HN 0.624 nan 8.150 nan 0.000 0.544 118 D N 1.326 121.858 120.400 0.220 0.000 2.363 118 D HA 0.479 5.119 4.640 -0.000 0.000 0.240 118 D C 0.786 177.171 176.300 0.142 0.000 1.236 118 D CA 0.891 55.032 54.000 0.234 0.000 0.927 118 D CB 1.075 41.990 40.800 0.191 0.000 1.150 118 D HN 0.690 nan 8.370 nan 0.000 0.458 119 S N -1.345 114.406 115.700 0.084 0.000 2.688 119 S HA 0.483 4.953 4.470 -0.000 0.000 0.275 119 S C -2.542 172.069 174.600 0.019 0.000 1.175 119 S CA -0.985 57.245 58.200 0.050 0.000 0.818 119 S CB 1.487 64.712 63.200 0.041 0.000 1.157 119 S HN 0.019 nan 8.310 nan 0.000 0.482 120 P HA 0.052 nan 4.420 nan 0.000 0.228 120 P C 0.893 178.185 177.300 -0.012 0.000 1.151 120 P CA 1.507 64.602 63.100 -0.008 0.000 0.770 120 P CB -0.126 31.565 31.700 -0.014 0.000 0.786 121 T N -5.323 109.223 114.554 -0.013 0.000 3.170 121 T HA 0.413 4.763 4.350 -0.000 0.000 0.288 121 T C -0.135 174.539 174.700 -0.043 0.000 0.992 121 T CA -0.352 61.734 62.100 -0.024 0.000 0.909 121 T CB -0.252 68.604 68.868 -0.020 0.000 1.133 121 T HN -0.122 nan 8.240 nan 0.000 0.530 122 L N 0.551 121.745 121.223 -0.049 0.000 2.505 122 L HA 0.765 5.105 4.340 -0.000 0.000 0.266 122 L C -1.791 175.005 176.870 -0.124 0.000 0.954 122 L CA -0.583 54.186 54.840 -0.117 0.000 0.852 122 L CB 2.218 44.207 42.059 -0.117 0.000 1.282 122 L HN -0.042 nan 8.230 nan 0.000 0.403 123 K N 3.211 123.493 120.400 -0.198 0.000 2.541 123 K HA 0.461 4.781 4.320 -0.000 0.000 0.250 123 K C -1.501 174.986 176.600 -0.187 0.000 0.950 123 K CA -0.552 55.673 56.287 -0.103 0.000 0.805 123 K CB 1.081 33.566 32.500 -0.025 0.000 1.166 123 K HN 0.863 nan 8.250 nan 0.000 0.430 124 H N 0.068 119.133 119.070 -0.008 0.000 2.525 124 H HA 0.615 5.171 4.556 -0.000 0.000 0.340 124 H C -0.679 174.646 175.328 -0.005 0.000 1.168 124 H CA -0.692 55.339 56.048 -0.029 0.000 1.247 124 H CB 2.077 31.802 29.762 -0.061 0.000 1.568 124 H HN 0.170 nan 8.280 nan 0.000 0.536 125 V N 2.560 122.549 119.914 0.125 0.000 2.851 125 V HA 0.448 4.568 4.120 -0.000 0.000 0.307 125 V C -1.364 174.802 176.094 0.119 0.000 1.129 125 V CA -0.609 61.762 62.300 0.118 0.000 0.932 125 V CB 1.929 33.810 31.823 0.096 0.000 1.024 125 V HN 0.578 nan 8.190 nan 0.000 0.426 126 V N 6.315 126.351 119.914 0.203 0.000 2.667 126 V HA 0.876 4.996 4.120 -0.000 0.000 0.308 126 V C -0.175 176.178 176.094 0.432 0.000 1.048 126 V CA -0.395 62.057 62.300 0.254 0.000 0.928 126 V CB 1.706 33.698 31.823 0.282 0.000 1.004 126 V HN 0.888 nan 8.190 nan 0.000 0.444 127 V N 2.987 123.088 119.914 0.311 0.000 3.242 127 V HA 0.602 4.722 4.120 -0.000 0.000 0.298 127 V C -1.615 174.568 176.094 0.148 0.000 1.352 127 V CA -0.475 61.931 62.300 0.175 0.000 1.052 127 V CB 2.373 34.121 31.823 -0.125 0.000 1.101 127 V HN 1.093 nan 8.190 nan 0.000 0.446 128 C N 3.471 122.781 119.300 0.018 0.000 2.653 128 C HA 0.501 4.961 4.460 -0.000 0.000 0.291 128 C C 1.724 176.721 174.990 0.011 0.000 1.064 128 C CA 0.353 59.423 59.018 0.086 0.000 1.469 128 C CB -0.340 27.504 27.740 0.175 0.000 1.861 128 C HN 1.172 nan 8.230 nan 0.000 0.434 129 T N 1.670 116.229 114.554 0.008 0.000 2.803 129 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 129 T C 1.507 176.219 174.700 0.020 0.000 1.052 129 T CA 1.372 63.470 62.100 -0.004 0.000 1.136 129 T CB -0.233 68.629 68.868 -0.010 0.000 0.864 129 T HN 0.709 nan 8.240 nan 0.000 0.467 130 L N 0.540 121.786 121.223 0.039 0.000 2.395 130 L HA 0.198 4.538 4.340 -0.000 0.000 0.218 130 L C 1.776 178.678 176.870 0.053 0.000 1.130 130 L CA 0.271 55.139 54.840 0.046 0.000 0.826 130 L CB -0.547 41.544 42.059 0.053 0.000 0.941 130 L HN 0.705 nan 8.230 nan 0.000 0.451 131 C N -4.361 114.975 119.300 0.060 0.000 3.303 131 C HA 0.270 4.730 4.460 -0.000 0.000 0.308 131 C C 0.556 175.592 174.990 0.076 0.000 5.454 131 C CA 0.013 59.071 59.018 0.066 0.000 1.461 131 C CB 0.832 28.619 27.740 0.079 0.000 6.187 131 C HN 0.123 nan 8.230 nan 0.000 0.424 132 S N -0.713 115.066 115.700 0.131 0.000 2.941 132 S HA 0.355 4.824 4.470 -0.000 0.000 0.248 132 S C -0.333 174.486 174.600 0.365 0.000 0.962 132 S CA -0.120 58.220 58.200 0.234 0.000 1.092 132 S CB -0.813 62.491 63.200 0.174 0.000 1.113 132 S HN 0.934 nan 8.310 nan 0.000 0.512 133 C N 2.548 122.039 119.300 0.318 0.000 2.538 133 C HA 0.362 4.822 4.460 -0.000 0.000 0.408 133 C C 0.066 175.327 174.990 0.452 0.000 1.421 133 C CA 0.419 59.627 59.018 0.317 0.000 1.642 133 C CB -1.888 26.008 27.740 0.260 0.000 2.553 133 C HN 0.702 nan 8.230 nan 0.000 0.604 134 Y N 4.944 125.335 120.300 0.153 0.000 2.544 134 Y HA 0.448 4.998 4.550 -0.000 0.000 0.342 134 Y C -2.278 173.671 175.900 0.082 0.000 1.062 134 Y CA -2.091 56.036 58.100 0.045 0.000 1.023 134 Y CB 2.119 40.515 38.460 -0.106 0.000 1.308 134 Y HN 0.482 nan 8.280 nan 0.000 0.457 135 P HA 0.157 nan 4.420 nan 0.000 0.226 135 P C -0.009 177.265 177.300 -0.044 0.000 1.783 135 P CA 0.313 63.483 63.100 0.118 0.000 0.980 135 P CB 0.033 31.807 31.700 0.123 0.000 1.967 136 R N 1.144 121.655 120.500 0.019 0.000 2.113 136 R HA -0.157 4.183 4.340 -0.000 0.000 0.244 136 R C -0.666 175.492 176.300 -0.237 0.000 1.142 136 R CA 1.958 58.044 56.100 -0.024 0.000 0.953 136 R CB -2.216 28.100 30.300 0.026 0.000 0.860 136 R HN 0.351 nan 8.270 nan 0.000 0.438 137 P HA -0.173 nan 4.420 nan 0.000 0.216 137 P C 1.205 178.202 177.300 -0.506 0.000 1.150 137 P CA 1.343 64.075 63.100 -0.613 0.000 0.843 137 P CB 0.064 31.048 31.700 -1.193 0.000 0.787 138 I N -2.801 117.527 120.570 -0.404 0.000 4.057 138 I HA 0.099 4.269 4.170 -0.000 0.000 0.334 138 I C 1.163 177.217 176.117 -0.106 0.000 1.308 138 I CA 0.206 61.415 61.300 -0.152 0.000 1.125 138 I CB 0.418 38.484 38.000 0.111 0.000 1.034 138 I HN -0.154 nan 8.210 nan 0.000 0.401 139 L N 0.087 121.229 121.223 -0.136 0.000 2.840 139 L HA 0.563 4.902 4.340 -0.000 0.000 0.249 139 L C 0.653 177.505 176.870 -0.030 0.000 1.119 139 L CA 0.922 55.693 54.840 -0.115 0.000 0.930 139 L CB 0.561 42.459 42.059 -0.268 0.000 1.295 139 L HN 0.243 nan 8.230 nan 0.000 0.534 140 G N -0.333 108.444 108.800 -0.039 0.000 2.582 140 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.222 140 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.222 140 G C -0.988 173.955 174.900 0.072 0.000 1.311 140 G CA -0.571 44.508 45.100 -0.034 0.000 0.915 140 G HN 0.168 nan 8.290 nan 0.000 0.528 141 Q N 0.252 120.019 119.800 -0.056 0.000 2.354 141 Q HA 0.494 4.834 4.340 -0.000 0.000 0.244 141 Q C 1.123 176.840 176.000 -0.472 0.000 0.969 141 Q CA 0.457 56.157 55.803 -0.172 0.000 0.885 141 Q CB 1.243 29.884 28.738 -0.161 0.000 1.241 141 Q HN 1.167 nan 8.270 nan 0.000 0.461 142 S N 1.798 116.982 115.700 -0.859 0.000 2.580 142 S HA 0.447 4.917 4.470 -0.000 0.000 0.274 142 S C -2.338 171.796 174.600 -0.776 0.000 1.329 142 S CA -1.184 56.155 58.200 -1.435 0.000 1.036 142 S CB 0.499 62.970 63.200 -1.215 0.000 0.919 142 S HN 0.278 nan 8.310 nan 0.000 0.515 143 P HA 0.254 nan 4.420 nan 0.000 0.272 143 P C 0.709 177.644 177.300 -0.609 0.000 1.223 143 P CA -0.346 62.309 63.100 -0.741 0.000 0.784 143 P CB 0.496 31.408 31.700 -1.315 0.000 0.923 144 E N 2.393 122.377 120.200 -0.360 0.000 2.085 144 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 144 E C 1.474 178.016 176.600 -0.095 0.000 0.994 144 E CA 1.705 58.008 56.400 -0.160 0.000 0.801 144 E CB -0.589 29.094 29.700 -0.028 0.000 0.743 144 E HN 0.619 nan 8.360 nan 0.000 0.453 145 W N -0.320 120.983 121.300 0.006 0.000 2.374 145 W HA -0.187 4.473 4.660 -0.000 0.000 0.288 145 W C 1.709 178.195 176.519 -0.056 0.000 1.218 145 W CA 0.613 57.958 57.345 0.000 0.000 1.245 145 W CB -1.329 28.138 29.460 0.012 0.000 1.126 145 W HN 0.140 nan 8.180 nan 0.000 0.545 146 Y N 3.021 122.915 120.300 -0.678 0.000 2.333 146 Y HA -0.116 4.434 4.550 -0.000 0.000 0.290 146 Y C 2.517 178.370 175.900 -0.078 0.000 1.144 146 Y CA 2.260 60.004 58.100 -0.593 0.000 1.228 146 Y CB -0.294 37.638 38.460 -0.881 0.000 0.985 146 Y HN -0.149 nan 8.280 nan 0.000 0.542 147 R N 0.134 120.620 120.500 -0.023 0.000 2.300 147 R HA 0.107 4.447 4.340 -0.000 0.000 0.199 147 R C 0.942 177.274 176.300 0.052 0.000 0.920 147 R CA 0.594 56.702 56.100 0.013 0.000 1.046 147 R CB -0.254 30.044 30.300 -0.004 0.000 0.984 147 R HN 0.264 nan 8.270 nan 0.000 0.493 148 S N 1.483 117.247 115.700 0.107 0.000 2.562 148 S HA 0.117 4.587 4.470 -0.000 0.000 0.281 148 S C -1.871 172.817 174.600 0.146 0.000 1.333 148 S CA -1.162 57.120 58.200 0.136 0.000 1.052 148 S CB 1.344 64.656 63.200 0.187 0.000 0.884 148 S HN -0.190 nan 8.310 nan 0.000 0.506 149 P HA -0.131 nan 4.420 nan 0.000 0.218 149 P C 1.588 178.960 177.300 0.120 0.000 1.148 149 P CA 0.918 64.075 63.100 0.095 0.000 0.822 149 P CB -0.032 31.712 31.700 0.074 0.000 0.784 150 N N -1.073 117.713 118.700 0.143 0.000 2.043 150 N HA -0.221 4.519 4.740 -0.000 0.000 0.193 150 N C 1.807 177.447 175.510 0.217 0.000 1.037 150 N CA 1.422 54.567 53.050 0.158 0.000 0.851 150 N CB -0.760 37.815 38.487 0.147 0.000 1.027 150 N HN 0.063 nan 8.380 nan 0.000 0.422 151 Y N 1.850 122.236 120.300 0.144 0.000 2.224 151 Y HA -0.026 4.524 4.550 -0.000 0.000 0.289 151 Y C 2.455 178.423 175.900 0.114 0.000 1.146 151 Y CA 1.506 59.716 58.100 0.183 0.000 1.182 151 Y CB -0.181 38.442 38.460 0.272 0.000 0.983 151 Y HN 0.043 nan 8.280 nan 0.000 0.524 152 R N -0.365 120.193 120.500 0.097 0.000 2.148 152 R HA -0.081 4.259 4.340 -0.000 0.000 0.227 152 R C 2.266 178.557 176.300 -0.014 0.000 1.103 152 R CA 1.251 57.339 56.100 -0.019 0.000 0.983 152 R CB -0.127 30.190 30.300 0.027 0.000 0.874 152 R HN 0.378 nan 8.270 nan 0.000 0.451 153 R N 0.075 120.605 120.500 0.050 0.000 2.066 153 R HA 0.030 4.370 4.340 -0.000 0.000 0.224 153 R C 2.254 178.630 176.300 0.126 0.000 1.122 153 R CA 0.975 57.125 56.100 0.084 0.000 0.974 153 R CB 0.027 30.405 30.300 0.130 0.000 0.871 153 R HN 0.123 nan 8.270 nan 0.000 0.435 154 R N 0.291 120.897 120.500 0.177 0.000 2.080 154 R HA 0.001 4.341 4.340 -0.000 0.000 0.222 154 R C 2.224 178.631 176.300 0.179 0.000 1.107 154 R CA 0.546 56.845 56.100 0.333 0.000 0.980 154 R CB -0.524 29.970 30.300 0.323 0.000 0.879 154 R HN 0.032 nan 8.270 nan 0.000 0.439 155 L N 1.634 122.836 121.223 -0.034 0.000 2.051 155 L HA -0.205 4.135 4.340 -0.000 0.000 0.214 155 L C 2.221 179.040 176.870 -0.085 0.000 1.076 155 L CA 1.712 56.487 54.840 -0.108 0.000 0.758 155 L CB -0.363 41.444 42.059 -0.420 0.000 0.890 155 L HN 0.143 nan 8.230 nan 0.000 0.433 156 V N -2.747 117.094 119.914 -0.122 0.000 2.759 156 V HA -0.185 3.935 4.120 -0.000 0.000 0.256 156 V C 2.529 178.507 176.094 -0.194 0.000 1.080 156 V CA 1.990 64.212 62.300 -0.131 0.000 1.101 156 V CB -0.990 30.761 31.823 -0.120 0.000 0.698 156 V HN 0.582 nan 8.190 nan 0.000 0.477 157 R N -1.414 118.911 120.500 -0.293 0.000 2.167 157 R HA 0.131 4.471 4.340 -0.000 0.000 0.201 157 R C 0.830 176.744 176.300 -0.643 0.000 1.024 157 R CA 0.368 56.093 56.100 -0.625 0.000 1.053 157 R CB 0.358 29.952 30.300 -1.177 0.000 0.987 157 R HN 0.608 nan 8.270 nan 0.000 0.493 158 W N 1.971 123.262 121.300 -0.015 0.000 1.602 158 W HA 0.313 4.973 4.660 -0.000 0.000 0.294 158 W C -2.174 174.348 176.519 0.006 0.000 0.838 158 W CA -1.738 55.605 57.345 -0.003 0.000 2.320 158 W CB 1.172 30.634 29.460 0.004 0.000 2.318 158 W HN 0.079 nan 8.180 nan 0.000 0.467 159 P HA -0.223 nan 4.420 nan 0.000 0.215 159 P C 1.641 179.012 177.300 0.119 0.000 1.153 159 P CA 1.676 64.834 63.100 0.097 0.000 0.853 159 P CB 0.390 32.108 31.700 0.030 0.000 0.788 160 R N -0.011 120.553 120.500 0.106 0.000 2.091 160 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 160 R C 2.478 178.845 176.300 0.112 0.000 1.136 160 R CA 1.576 57.733 56.100 0.094 0.000 0.959 160 R CB -1.057 29.289 30.300 0.078 0.000 0.856 160 R HN 0.308 nan 8.270 nan 0.000 0.437 161 Q N 0.034 119.919 119.800 0.142 0.000 2.046 161 Q HA -0.051 4.289 4.340 -0.000 0.000 0.200 161 Q C 2.303 178.373 176.000 0.117 0.000 0.975 161 Q CA 1.103 56.973 55.803 0.111 0.000 0.836 161 Q CB -0.392 28.405 28.738 0.100 0.000 0.896 161 Q HN 0.066 nan 8.270 nan 0.000 0.428 162 V N 0.629 120.647 119.914 0.174 0.000 2.295 162 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 162 V C 2.112 178.395 176.094 0.314 0.000 1.049 162 V CA 1.596 64.032 62.300 0.228 0.000 1.024 162 V CB -0.602 31.392 31.823 0.285 0.000 0.648 162 V HN 0.339 nan 8.190 nan 0.000 0.447 163 L N 0.037 121.416 121.223 0.260 0.000 2.083 163 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 163 L C 2.728 179.721 176.870 0.205 0.000 1.083 163 L CA 1.491 56.480 54.840 0.249 0.000 0.752 163 L CB -0.809 41.333 42.059 0.138 0.000 0.899 163 L HN 0.376 nan 8.230 nan 0.000 0.433 164 A N -0.050 122.849 122.820 0.132 0.000 1.933 164 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 164 A C 2.156 179.775 177.584 0.058 0.000 1.175 164 A CA 1.694 53.780 52.037 0.081 0.000 0.628 164 A CB -0.423 18.609 19.000 0.053 0.000 0.814 164 A HN 0.447 nan 8.150 nan 0.000 0.444 165 E N -1.302 118.922 120.200 0.040 0.000 2.110 165 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 165 E C 1.352 177.876 176.600 -0.127 0.000 0.988 165 E CA 1.193 57.550 56.400 -0.072 0.000 0.804 165 E CB -0.250 29.367 29.700 -0.139 0.000 0.745 165 E HN 0.701 nan 8.360 nan 0.000 0.458 166 F N -0.406 119.515 119.950 -0.048 0.000 2.699 166 F HA 0.085 4.612 4.527 -0.000 0.000 0.298 166 F C 1.615 177.389 175.800 -0.044 0.000 1.154 166 F CA 0.988 58.940 58.000 -0.079 0.000 1.457 166 F CB 0.493 39.445 39.000 -0.081 0.000 1.106 166 F HN 0.106 nan 8.300 nan 0.000 0.585 167 G N 0.644 109.518 108.800 0.122 0.000 2.131 167 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.223 167 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.223 167 G C -0.367 174.584 174.900 0.085 0.000 0.990 167 G CA 0.031 45.178 45.100 0.078 0.000 0.671 167 G HN 0.249 nan 8.290 nan 0.000 0.521 168 L N 0.418 121.706 121.223 0.107 0.000 2.341 168 L HA 0.884 5.224 4.340 -0.000 0.000 0.278 168 L C -0.395 176.516 176.870 0.068 0.000 1.005 168 L CA -0.901 53.988 54.840 0.081 0.000 0.818 168 L CB 1.896 44.004 42.059 0.082 0.000 1.259 168 L HN 0.334 nan 8.230 nan 0.000 0.418 169 Q N 4.107 123.935 119.800 0.048 0.000 2.345 169 Q HA 0.700 5.040 4.340 -0.000 0.000 0.275 169 Q C -2.105 173.911 176.000 0.026 0.000 1.063 169 Q CA -0.661 55.165 55.803 0.038 0.000 0.819 169 Q CB 2.083 30.840 28.738 0.032 0.000 1.356 169 Q HN 0.777 nan 8.270 nan 0.000 0.418 170 L N 3.130 124.366 121.223 0.021 0.000 2.333 170 L HA 0.666 5.006 4.340 -0.000 0.000 0.263 170 L C -2.211 174.663 176.870 0.006 0.000 1.014 170 L CA -2.177 52.670 54.840 0.011 0.000 0.820 170 L CB 1.975 44.038 42.059 0.006 0.000 1.352 170 L HN 0.630 nan 8.230 nan 0.000 0.421 171 P HA 0.015 nan 4.420 nan 0.000 0.265 171 P C 0.397 177.695 177.300 -0.003 0.000 1.187 171 P CA -0.053 63.045 63.100 -0.002 0.000 0.766 171 P CB 0.654 32.351 31.700 -0.007 0.000 0.820 172 S N 1.322 117.022 115.700 -0.001 0.000 2.419 172 S HA -0.204 4.266 4.470 -0.000 0.000 0.233 172 S C 1.164 175.760 174.600 -0.007 0.000 1.016 172 S CA 1.261 59.460 58.200 -0.001 0.000 0.974 172 S CB -0.734 62.467 63.200 0.002 0.000 0.786 172 S HN 0.476 nan 8.310 nan 0.000 0.492 173 E N 1.318 121.512 120.200 -0.009 0.000 2.358 173 E HA 0.205 4.555 4.350 -0.000 0.000 0.195 173 E C 0.317 176.905 176.600 -0.019 0.000 1.010 173 E CA 0.044 56.436 56.400 -0.013 0.000 0.856 173 E CB -0.444 29.249 29.700 -0.012 0.000 0.795 173 E HN 0.355 nan 8.360 nan 0.000 0.504 174 V N 2.290 122.192 119.914 -0.020 0.000 2.637 174 V HA -0.052 4.068 4.120 -0.000 0.000 0.296 174 V C 0.455 176.525 176.094 -0.041 0.000 1.046 174 V CA -0.159 62.124 62.300 -0.029 0.000 1.066 174 V CB 1.142 32.950 31.823 -0.025 0.000 0.968 174 V HN 0.226 nan 8.190 nan 0.000 0.483 175 Q N 3.741 123.506 119.800 -0.058 0.000 2.323 175 Q HA 0.268 4.608 4.340 -0.000 0.000 0.257 175 Q C -0.967 174.967 176.000 -0.110 0.000 1.022 175 Q CA -0.623 55.133 55.803 -0.078 0.000 0.919 175 Q CB 0.546 29.231 28.738 -0.088 0.000 1.220 175 Q HN 0.598 nan 8.270 nan 0.000 0.427 176 I N 4.550 125.068 120.570 -0.087 0.000 2.325 176 I HA 0.237 4.407 4.170 -0.000 0.000 0.291 176 I C 0.102 176.149 176.117 -0.116 0.000 1.019 176 I CA 0.209 61.453 61.300 -0.093 0.000 1.302 176 I CB 1.211 39.186 38.000 -0.043 0.000 1.401 176 I HN 0.509 nan 8.210 nan 0.000 0.485 177 R N 6.027 126.421 120.500 -0.175 0.000 2.393 177 R HA 0.666 5.006 4.340 -0.000 0.000 0.315 177 R C -1.661 174.592 176.300 -0.078 0.000 0.952 177 R CA -0.572 55.438 56.100 -0.149 0.000 0.842 177 R CB 1.232 31.396 30.300 -0.227 0.000 1.163 177 R HN 0.409 nan 8.270 nan 0.000 0.450 178 V N 3.750 123.630 119.914 -0.058 0.000 2.465 178 V HA 0.509 4.629 4.120 -0.000 0.000 0.279 178 V C 0.108 176.166 176.094 -0.059 0.000 1.045 178 V CA -0.582 61.694 62.300 -0.041 0.000 0.938 178 V CB 1.328 33.122 31.823 -0.048 0.000 0.986 178 V HN 0.903 nan 8.190 nan 0.000 0.467 179 A N 3.435 126.204 122.820 -0.085 0.000 2.271 179 A HA 0.576 4.896 4.320 -0.000 0.000 0.317 179 A C -0.458 177.111 177.584 -0.025 0.000 1.245 179 A CA -0.458 51.464 52.037 -0.191 0.000 0.857 179 A CB 0.601 19.221 19.000 -0.634 0.000 1.175 179 A HN 0.749 nan 8.150 nan 0.000 0.512 180 D N 2.557 122.989 120.400 0.052 0.000 2.412 180 D HA 0.285 4.925 4.640 -0.000 0.000 0.224 180 D C -0.309 176.133 176.300 0.236 0.000 1.093 180 D CA 0.019 54.088 54.000 0.116 0.000 0.850 180 D CB 0.780 41.612 40.800 0.054 0.000 1.046 180 D HN 0.246 nan 8.370 nan 0.000 0.507 181 S N 4.019 119.911 115.700 0.321 0.000 3.517 181 S HA 0.020 4.490 4.470 -0.000 0.000 0.284 181 S C 1.321 176.027 174.600 0.178 0.000 1.260 181 S CA -0.685 57.698 58.200 0.304 0.000 0.975 181 S CB -0.261 63.124 63.200 0.308 0.000 1.540 181 S HN 0.533 nan 8.310 nan 0.000 0.506 182 N N 1.742 120.521 118.700 0.131 0.000 2.254 182 N HA 0.018 4.758 4.740 -0.000 0.000 0.190 182 N C 0.485 176.033 175.510 0.063 0.000 1.107 182 N CA 0.046 53.151 53.050 0.091 0.000 0.869 182 N CB 0.283 38.811 38.487 0.068 0.000 0.983 182 N HN 0.370 nan 8.380 nan 0.000 0.487 183 Q N 0.822 120.645 119.800 0.039 0.000 3.098 183 Q HA 0.350 4.690 4.340 -0.000 0.000 0.207 183 Q C 0.507 176.481 176.000 -0.043 0.000 1.156 183 Q CA -0.393 55.400 55.803 -0.015 0.000 0.413 183 Q CB 0.193 28.903 28.738 -0.047 0.000 5.398 183 Q HN 0.052 nan 8.270 nan 0.000 0.298 184 K N 0.524 120.826 120.400 -0.162 0.000 2.444 184 K HA 0.197 4.517 4.320 -0.000 0.000 0.193 184 K C -0.010 176.542 176.600 -0.080 0.000 1.024 184 K CA 0.214 56.362 56.287 -0.233 0.000 1.077 184 K CB 0.398 32.577 32.500 -0.535 0.000 0.833 184 K HN 0.259 nan 8.250 nan 0.000 0.517 185 T N 1.968 116.431 114.554 -0.152 0.000 2.856 185 T HA 0.254 4.604 4.350 -0.000 0.000 0.292 185 T C -0.019 174.437 174.700 -0.407 0.000 0.980 185 T CA -0.455 61.461 62.100 -0.307 0.000 1.091 185 T CB 0.894 69.509 68.868 -0.421 0.000 0.936 185 T HN -0.028 nan 8.240 nan 0.000 0.503 186 R N 2.011 122.253 120.500 -0.430 0.000 2.711 186 R HA 0.531 4.871 4.340 -0.000 0.000 0.284 186 R C -1.281 174.739 176.300 -0.468 0.000 0.968 186 R CA -0.651 55.266 56.100 -0.305 0.000 0.924 186 R CB 1.406 31.717 30.300 0.017 0.000 1.162 186 R HN 0.602 nan 8.270 nan 0.000 0.465 187 Y N 1.774 122.057 120.300 -0.029 0.000 2.562 187 Y HA 0.580 5.130 4.550 -0.000 0.000 0.343 187 Y C 0.547 176.391 175.900 -0.092 0.000 1.025 187 Y CA -1.208 56.849 58.100 -0.073 0.000 1.082 187 Y CB 1.728 40.162 38.460 -0.044 0.000 1.264 187 Y HN 0.334 nan 8.280 nan 0.000 0.478 188 I N -0.509 120.107 120.570 0.077 0.000 2.722 188 I HA 0.623 4.793 4.170 -0.000 0.000 0.295 188 I C -1.555 174.545 176.117 -0.027 0.000 1.161 188 I CA -1.207 60.087 61.300 -0.010 0.000 1.032 188 I CB 1.052 39.031 38.000 -0.035 0.000 1.244 188 I HN 0.347 nan 8.210 nan 0.000 0.421 189 V N 5.793 125.688 119.914 -0.030 0.000 2.439 189 V HA 0.395 4.515 4.120 -0.000 0.000 0.282 189 V C 0.401 176.473 176.094 -0.037 0.000 1.039 189 V CA -0.527 61.748 62.300 -0.042 0.000 0.913 189 V CB 1.635 33.471 31.823 0.022 0.000 0.983 189 V HN 0.840 nan 8.190 nan 0.000 0.460 190 M N 8.922 128.495 119.600 -0.045 0.000 2.152 190 M HA 0.401 4.881 4.480 -0.000 0.000 0.354 190 M C -2.497 173.867 176.300 0.105 0.000 1.173 190 M CA -1.813 53.468 55.300 -0.031 0.000 1.110 190 M CB 1.339 33.902 32.600 -0.061 0.000 1.366 190 M HN 0.400 nan 8.290 nan 0.000 0.415 191 P HA 0.107 nan 4.420 nan 0.000 0.274 191 P C -0.478 177.083 177.300 0.436 0.000 1.246 191 P CA -0.296 62.964 63.100 0.267 0.000 0.795 191 P CB 0.592 32.443 31.700 0.251 0.000 1.006 192 V N -0.941 119.128 119.914 0.259 0.000 2.811 192 V HA 0.256 4.376 4.120 -0.000 0.000 0.302 192 V C 0.766 176.812 176.094 -0.079 0.000 1.063 192 V CA -0.732 61.653 62.300 0.142 0.000 1.088 192 V CB -0.183 31.652 31.823 0.019 0.000 0.982 192 V HN 0.518 nan 8.190 nan 0.000 0.485 193 R N 5.540 125.652 120.500 -0.647 0.000 2.449 193 R HA 0.293 4.633 4.340 -0.000 0.000 0.296 193 R C -2.117 173.769 176.300 -0.690 0.000 1.047 193 R CA -1.086 54.157 56.100 -1.429 0.000 1.018 193 R CB 0.483 29.765 30.300 -1.698 0.000 0.962 193 R HN 0.818 nan 8.270 nan 0.000 0.428 194 P HA 0.096 nan 4.420 nan 0.000 0.276 194 P C -0.968 176.105 177.300 -0.379 0.000 1.244 194 P CA -0.284 62.606 63.100 -0.350 0.000 0.801 194 P CB 0.914 32.466 31.700 -0.247 0.000 1.006 195 E N -0.179 119.862 120.200 -0.266 0.000 2.392 195 E HA 0.331 4.681 4.350 -0.000 0.000 0.256 195 E C 0.839 177.275 176.600 -0.273 0.000 1.145 195 E CA 0.151 56.405 56.400 -0.243 0.000 0.929 195 E CB -0.139 29.467 29.700 -0.156 0.000 0.998 195 E HN 0.797 nan 8.360 nan 0.000 0.442 196 G N 0.799 109.453 108.800 -0.243 0.000 2.147 196 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 196 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 196 G C 0.537 175.171 174.900 -0.444 0.000 1.005 196 G CA 0.641 45.612 45.100 -0.215 0.000 0.713 196 G HN 0.591 nan 8.290 nan 0.000 0.515 197 T N -2.678 111.469 114.554 -0.678 0.000 3.170 197 T HA 0.342 4.692 4.350 -0.000 0.000 0.288 197 T C 0.108 174.397 174.700 -0.686 0.000 0.992 197 T CA 0.193 61.435 62.100 -1.431 0.000 0.909 197 T CB 0.768 68.794 68.868 -1.404 0.000 1.133 197 T HN 0.197 nan 8.240 nan 0.000 0.530 198 D N 2.139 122.387 120.400 -0.254 0.000 2.488 198 D HA 0.348 4.988 4.640 -0.000 0.000 0.238 198 D C 1.569 177.959 176.300 0.150 0.000 1.138 198 D CA 1.852 55.827 54.000 -0.043 0.000 0.873 198 D CB 0.742 41.527 40.800 -0.024 0.000 1.183 198 D HN 0.523 nan 8.370 nan 0.000 0.458 199 G N 1.811 110.698 108.800 0.145 0.000 2.212 199 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.266 199 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.266 199 G C 0.043 175.113 174.900 0.283 0.000 0.978 199 G CA -0.060 45.150 45.100 0.184 0.000 0.632 199 G HN 0.436 nan 8.290 nan 0.000 0.537 200 W N 2.295 123.606 121.300 0.019 0.000 2.209 200 W HA 0.475 5.135 4.660 0.000 0.000 0.344 200 W C 1.513 178.059 176.519 0.045 0.000 1.285 200 W CA 0.501 57.866 57.345 0.033 0.000 1.267 200 W CB 0.040 29.527 29.460 0.044 0.000 1.167 200 W HN 0.458 nan 8.180 nan 0.000 0.574 201 T N -1.416 113.257 114.554 0.198 0.000 2.788 201 T HA 0.119 4.469 4.350 -0.000 0.000 0.280 201 T C 1.064 175.867 174.700 0.172 0.000 0.984 201 T CA -0.314 61.865 62.100 0.131 0.000 0.972 201 T CB 1.176 70.072 68.868 0.046 0.000 1.039 201 T HN 0.621 nan 8.240 nan 0.000 0.530 202 E N 0.171 120.444 120.200 0.121 0.000 2.058 202 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 202 E C 1.399 178.065 176.600 0.110 0.000 0.997 202 E CA 1.619 58.090 56.400 0.119 0.000 0.801 202 E CB -0.166 29.567 29.700 0.055 0.000 0.746 202 E HN 0.678 nan 8.360 nan 0.000 0.450 203 D N 0.136 120.575 120.400 0.065 0.000 2.219 203 D HA -0.145 4.495 4.640 -0.000 0.000 0.205 203 D C 1.965 178.306 176.300 0.068 0.000 0.970 203 D CA 0.828 54.855 54.000 0.044 0.000 0.851 203 D CB -0.056 40.748 40.800 0.007 0.000 0.943 203 D HN 0.377 nan 8.370 nan 0.000 0.488 204 Q N 0.104 119.954 119.800 0.083 0.000 2.046 204 Q HA -0.036 4.304 4.340 -0.000 0.000 0.200 204 Q C 2.555 178.778 176.000 0.371 0.000 0.975 204 Q CA 0.672 56.515 55.803 0.066 0.000 0.836 204 Q CB 0.016 28.685 28.738 -0.116 0.000 0.896 204 Q HN 0.285 nan 8.270 nan 0.000 0.428 205 L N 0.127 121.644 121.223 0.490 0.000 2.017 205 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 205 L C 2.497 179.597 176.870 0.384 0.000 1.073 205 L CA 1.005 56.193 54.840 0.579 0.000 0.745 205 L CB -0.611 41.805 42.059 0.595 0.000 0.894 205 L HN 0.210 nan 8.230 nan 0.000 0.432 206 A N -0.367 122.575 122.820 0.203 0.000 2.019 206 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 206 A C 2.241 179.886 177.584 0.102 0.000 1.164 206 A CA 1.734 53.818 52.037 0.080 0.000 0.644 206 A CB -0.515 18.501 19.000 0.028 0.000 0.805 206 A HN 0.504 nan 8.150 nan 0.000 0.449 207 E N 0.247 120.532 120.200 0.143 0.000 2.153 207 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 207 E C 1.687 178.379 176.600 0.154 0.000 0.988 207 E CA 1.399 57.871 56.400 0.119 0.000 0.811 207 E CB -0.234 29.523 29.700 0.094 0.000 0.746 207 E HN 0.840 nan 8.360 nan 0.000 0.466 208 I N -2.113 118.599 120.570 0.235 0.000 3.793 208 I HA 0.133 4.303 4.170 -0.000 0.000 0.315 208 I C 0.134 176.363 176.117 0.187 0.000 1.275 208 I CA -0.217 61.219 61.300 0.227 0.000 1.214 208 I CB 0.759 38.935 38.000 0.293 0.000 1.018 208 I HN -0.221 nan 8.210 nan 0.000 0.439 209 V N 4.134 124.138 119.914 0.151 0.000 2.222 209 V HA 0.119 4.239 4.120 -0.000 0.000 0.253 209 V C 1.013 177.142 176.094 0.058 0.000 1.210 209 V CA 0.022 62.374 62.300 0.088 0.000 1.079 209 V CB -0.460 31.346 31.823 -0.028 0.000 1.265 209 V HN 0.546 nan 8.190 nan 0.000 0.494 210 T N 1.195 115.796 114.554 0.078 0.000 2.754 210 T HA 0.187 4.537 4.350 -0.000 0.000 0.286 210 T C 1.356 176.091 174.700 0.059 0.000 0.997 210 T CA -0.318 61.824 62.100 0.068 0.000 0.982 210 T CB 1.081 70.001 68.868 0.086 0.000 1.027 210 T HN 0.488 nan 8.240 nan 0.000 0.529 211 R N 0.286 120.825 120.500 0.064 0.000 2.091 211 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 211 R C 1.418 177.778 176.300 0.100 0.000 1.136 211 R CA 2.204 58.345 56.100 0.069 0.000 0.959 211 R CB -0.747 29.605 30.300 0.086 0.000 0.856 211 R HN 0.721 nan 8.270 nan 0.000 0.437 212 D N 0.057 120.540 120.400 0.138 0.000 2.178 212 D HA -0.133 4.507 4.640 -0.000 0.000 0.201 212 D C 1.895 178.253 176.300 0.098 0.000 0.980 212 D CA 1.113 55.207 54.000 0.157 0.000 0.842 212 D CB -0.379 40.514 40.800 0.154 0.000 0.948 212 D HN 0.325 nan 8.370 nan 0.000 0.472 213 C N 0.081 119.431 119.300 0.084 0.000 2.440 213 C HA 0.011 4.471 4.460 -0.000 0.000 0.278 213 C C 2.716 177.742 174.990 0.060 0.000 1.295 213 C CA 0.070 59.135 59.018 0.077 0.000 1.738 213 C CB -0.975 26.819 27.740 0.090 0.000 1.987 213 C HN 0.343 nan 8.230 nan 0.000 0.492 214 L N 0.233 121.479 121.223 0.038 0.000 2.376 214 L HA -0.039 4.301 4.340 -0.000 0.000 0.219 214 L C 2.231 179.107 176.870 0.011 0.000 1.133 214 L CA 0.701 55.542 54.840 0.002 0.000 0.816 214 L CB -0.360 41.677 42.059 -0.036 0.000 0.933 214 L HN 0.302 nan 8.230 nan 0.000 0.449 215 I N -0.672 119.934 120.570 0.060 0.000 2.731 215 I HA 0.098 4.268 4.170 -0.000 0.000 0.260 215 I C 1.772 177.976 176.117 0.145 0.000 1.138 215 I CA 1.336 62.709 61.300 0.122 0.000 1.461 215 I CB -0.812 37.320 38.000 0.221 0.000 1.128 215 I HN 0.370 nan 8.210 nan 0.000 0.438 216 G N 0.725 109.586 108.800 0.101 0.000 2.192 216 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.193 216 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.193 216 G C 0.923 175.839 174.900 0.027 0.000 0.999 216 G CA 0.352 45.502 45.100 0.084 0.000 0.659 216 G HN 0.277 nan 8.290 nan 0.000 0.503 217 V N -2.382 117.498 119.914 -0.058 0.000 3.623 217 V HA 0.751 4.871 4.120 -0.000 0.000 0.271 217 V C 0.907 176.916 176.094 -0.142 0.000 1.248 217 V CA 1.218 63.342 62.300 -0.294 0.000 1.156 217 V CB -0.079 31.130 31.823 -1.023 0.000 0.870 217 V HN 1.920 nan 8.190 nan 0.000 0.453 218 A N 0.150 122.958 122.820 -0.021 0.000 2.594 218 A HA 0.856 5.176 4.320 -0.000 0.000 0.291 218 A C -0.749 176.872 177.584 0.063 0.000 1.105 218 A CA -0.037 52.023 52.037 0.038 0.000 0.694 218 A CB 2.065 21.100 19.000 0.059 0.000 1.291 218 A HN 1.195 nan 8.150 nan 0.000 0.410 219 V N -1.186 118.771 119.914 0.072 0.000 2.715 219 V HA 0.844 4.964 4.120 -0.000 0.000 0.310 219 V C -2.708 173.444 176.094 0.097 0.000 1.054 219 V CA -2.387 59.965 62.300 0.086 0.000 0.928 219 V CB 1.513 33.376 31.823 0.067 0.000 1.007 219 V HN 0.785 nan 8.190 nan 0.000 0.437 220 P HA 0.328 nan 4.420 nan 0.000 0.268 220 P C -1.036 176.312 177.300 0.080 0.000 1.204 220 P CA -0.021 63.168 63.100 0.149 0.000 0.768 220 P CB 0.631 32.500 31.700 0.282 0.000 0.842 221 K N 3.550 123.999 120.400 0.081 0.000 2.513 221 K HA 0.433 4.753 4.320 -0.000 0.000 0.251 221 K C -2.759 173.889 176.600 0.080 0.000 0.939 221 K CA -2.266 54.048 56.287 0.044 0.000 0.793 221 K CB 2.010 34.539 32.500 0.049 0.000 1.241 221 K HN 0.213 nan 8.250 nan 0.000 0.431 222 P HA -0.039 nan 4.420 nan 0.000 0.265 222 P C 0.665 178.092 177.300 0.212 0.000 1.193 222 P CA 1.042 64.255 63.100 0.189 0.000 0.765 222 P CB 0.606 32.358 31.700 0.087 0.000 0.823 223 G N 2.692 111.653 108.800 0.268 0.000 2.241 223 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.244 223 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.244 223 G C 0.045 175.017 174.900 0.120 0.000 0.998 223 G CA -0.440 44.755 45.100 0.159 0.000 0.621 223 G HN 0.476 nan 8.290 nan 0.000 0.519 224 I N 2.730 123.378 120.570 0.129 0.000 2.328 224 I HA 0.449 4.619 4.170 -0.000 0.000 0.287 224 I C 1.255 177.441 176.117 0.114 0.000 1.012 224 I CA 0.581 61.943 61.300 0.104 0.000 1.195 224 I CB 0.764 38.820 38.000 0.093 0.000 1.350 224 I HN 0.291 nan 8.210 nan 0.000 0.464 225 T N 2.338 116.947 114.554 0.092 0.000 3.145 225 T HA 0.394 4.743 4.350 -0.000 0.000 0.281 225 T C 0.098 174.840 174.700 0.069 0.000 1.003 225 T CA -0.286 61.866 62.100 0.086 0.000 0.901 225 T CB -0.316 68.594 68.868 0.071 0.000 1.112 225 T HN 0.363 nan 8.240 nan 0.000 0.535 226 V N -1.996 117.960 119.914 0.070 0.000 3.049 226 V HA 0.648 4.768 4.120 -0.000 0.000 0.309 226 V C -1.053 175.087 176.094 0.078 0.000 1.148 226 V CA -1.559 60.780 62.300 0.065 0.000 0.990 226 V CB 1.608 33.463 31.823 0.054 0.000 1.039 226 V HN 0.111 nan 8.190 nan 0.000 0.430 227 N N 1.573 120.325 118.700 0.088 0.000 2.416 227 N HA 0.357 5.097 4.740 -0.000 0.000 0.246 227 N C 0.473 176.041 175.510 0.097 0.000 1.260 227 N CA 0.632 53.748 53.050 0.110 0.000 0.897 227 N CB 1.101 39.676 38.487 0.146 0.000 1.110 227 N HN 1.285 nan 8.380 nan 0.000 0.439 228 A N 1.212 124.092 122.820 0.100 0.000 2.531 228 A HA -0.033 4.287 4.320 -0.000 0.000 0.236 228 A C 0.720 178.345 177.584 0.069 0.000 1.062 228 A CA 0.006 52.089 52.037 0.077 0.000 0.760 228 A CB -0.014 19.032 19.000 0.077 0.000 0.995 228 A HN 0.655 nan 8.150 nan 0.000 0.501 229 K N 1.996 122.424 120.400 0.048 0.000 2.368 229 K HA 0.283 4.603 4.320 -0.000 0.000 0.282 229 K C 0.153 176.767 176.600 0.024 0.000 1.035 229 K CA -0.057 56.255 56.287 0.041 0.000 0.973 229 K CB 0.269 32.788 32.500 0.030 0.000 0.957 229 K HN 0.862 nan 8.250 nan 0.000 0.474 230 R N 2.902 123.421 120.500 0.031 0.000 2.799 230 R HA 0.508 4.848 4.340 -0.000 0.000 0.270 230 R C -2.751 173.563 176.300 0.024 0.000 1.010 230 R CA -2.015 54.090 56.100 0.007 0.000 0.916 230 R CB -0.074 30.216 30.300 -0.016 0.000 1.228 230 R HN 0.368 nan 8.270 nan 0.000 0.469 231 P HA 0.026 nan 4.420 nan 0.000 0.265 231 P C -1.051 176.274 177.300 0.042 0.000 1.187 231 P CA -0.307 62.805 63.100 0.020 0.000 0.766 231 P CB 0.538 32.243 31.700 0.008 0.000 0.820 232 V N 4.312 124.248 119.914 0.037 0.000 2.376 232 V HA 0.171 4.290 4.120 -0.000 0.000 0.287 232 V C -0.114 175.999 176.094 0.031 0.000 1.015 232 V CA -0.806 61.519 62.300 0.042 0.000 0.834 232 V CB 1.357 33.203 31.823 0.037 0.000 1.001 232 V HN 0.400 nan 8.190 nan 0.000 0.428 233 L N 6.516 127.759 121.223 0.033 0.000 2.360 233 L HA 0.380 4.720 4.340 -0.000 0.000 0.276 233 L C 0.373 177.254 176.870 0.018 0.000 1.121 233 L CA 0.399 55.254 54.840 0.024 0.000 0.845 233 L CB 0.329 42.403 42.059 0.025 0.000 1.143 233 L HN 0.530 nan 8.230 nan 0.000 0.452 234 K N 4.257 124.666 120.400 0.015 0.000 2.185 234 K HA 0.614 4.934 4.320 -0.000 0.000 0.271 234 K C -0.252 176.353 176.600 0.010 0.000 1.013 234 K CA -0.463 55.832 56.287 0.013 0.000 0.943 234 K CB 0.994 33.502 32.500 0.013 0.000 0.998 234 K HN 0.802 nan 8.250 nan 0.000 0.468 235 A N 1.413 124.237 122.820 0.007 0.000 2.286 235 A HA 0.070 4.390 4.320 -0.000 0.000 0.286 235 A C 0.873 178.464 177.584 0.012 0.000 1.097 235 A CA -0.384 51.656 52.037 0.004 0.000 0.821 235 A CB 0.493 19.492 19.000 -0.002 0.000 1.076 235 A HN 0.914 nan 8.150 nan 0.000 0.490 236 N N -0.078 118.632 118.700 0.018 0.000 2.171 236 N HA -0.084 4.656 4.740 -0.000 0.000 0.184 236 N C 0.758 176.282 175.510 0.024 0.000 1.021 236 N CA 1.473 54.539 53.050 0.026 0.000 0.854 236 N CB 0.046 38.558 38.487 0.041 0.000 0.994 236 N HN 0.597 nan 8.380 nan 0.000 0.426 237 R N 0.243 120.757 120.500 0.022 0.000 2.629 237 R HA 0.253 4.593 4.340 -0.000 0.000 0.275 237 R C -2.283 174.026 176.300 0.014 0.000 1.719 237 R CA -1.250 54.862 56.100 0.020 0.000 1.472 237 R CB 0.814 31.130 30.300 0.027 0.000 1.237 237 R HN 0.301 nan 8.270 nan 0.000 0.589 238 P HA 0.175 nan 4.420 nan 0.000 0.342 238 P C 0.241 177.545 177.300 0.006 0.000 1.397 238 P CA -0.222 62.881 63.100 0.006 0.000 0.838 238 P CB 0.252 31.955 31.700 0.006 0.000 2.030 239 V N 0.000 119.917 119.914 0.005 0.000 2.409 239 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 239 V CA 0.000 62.302 62.300 0.003 0.000 1.235 239 V CB 0.000 31.824 31.823 0.002 0.000 1.184 239 V HN 0.000 nan 8.190 nan 0.000 0.556