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 1hxs_1_1 DATA FIRST_RESID 6 DATA SEQUENCE GSSSTXXXXX XXXXAATSRD ALPNTEASGP THSKEIPALT AVETGATNPL DATA SEQUENCE VPSDTVQTRH VVQHRSRSES SIESFFARGA CVTIMTVDNP ASTTNKDKLF DATA SEQUENCE AVWKITYKDT VQLRRKLEFF TYSRFDMELT FVVTANFTET NNGHALNQVY DATA SEQUENCE QIMYVPPGAP VPEKWDDYTW QTSSNPSIFY TYGTAPARIS VPYVGISNAY DATA SEQUENCE SHFYDGFSKV PLKDQSAALG DSLYGAASLN DFGILAVRVV NDHNPTKVTS DATA SEQUENCE KIRVYLKPKH IRVWCPRPPR AVAYYGPGVD YKDGTLTPLS TKDLTTY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 6 G C 0.000 174.903 174.900 0.005 0.000 0.946 6 G CA 0.000 45.103 45.100 0.005 0.000 0.502 7 S N 1.110 116.813 115.700 0.004 0.000 2.775 7 S HA 0.654 5.124 4.470 0.000 0.000 0.277 7 S C -0.593 174.009 174.600 0.003 0.000 1.156 7 S CA -0.361 57.841 58.200 0.004 0.000 1.081 7 S CB 1.664 64.866 63.200 0.004 0.000 1.054 7 S HN 0.480 nan 8.310 nan 0.000 0.482 8 S N 2.357 118.059 115.700 0.003 0.000 2.545 8 S HA 0.467 4.937 4.470 0.000 0.000 0.275 8 S C 0.175 174.777 174.600 0.003 0.000 1.299 8 S CA -0.372 57.830 58.200 0.003 0.000 1.048 8 S CB 1.215 64.417 63.200 0.002 0.000 0.938 8 S HN 0.579 nan 8.310 nan 0.000 0.496 9 S N 2.544 118.245 115.700 0.002 0.000 2.596 9 S HA 0.646 5.116 4.470 0.000 0.000 0.318 9 S C -0.087 174.514 174.600 0.002 0.000 1.097 9 S CA -0.706 57.495 58.200 0.003 0.000 1.080 9 S CB 0.225 63.426 63.200 0.003 0.000 0.991 9 S HN 0.839 nan 8.310 nan 0.000 0.471 21 A N 1.763 124.580 122.820 -0.004 0.000 2.451 21 A HA 0.544 4.864 4.320 0.000 0.000 0.266 21 A C 0.779 178.359 177.584 -0.006 0.000 1.119 21 A CA 0.891 52.925 52.037 -0.004 0.000 0.786 21 A CB -0.547 18.449 19.000 -0.006 0.000 1.061 21 A HN 1.311 nan 8.150 nan 0.000 0.503 22 T N -0.088 114.464 114.554 -0.004 0.000 2.927 22 T HA 0.409 4.759 4.350 0.000 0.000 0.281 22 T C 1.427 176.124 174.700 -0.005 0.000 0.998 22 T CA 0.052 62.149 62.100 -0.005 0.000 1.019 22 T CB 1.154 70.022 68.868 -0.001 0.000 1.061 22 T HN 1.138 nan 8.240 nan 0.000 0.518 23 S N 1.112 116.809 115.700 -0.006 0.000 2.383 23 S HA -0.208 4.262 4.470 0.000 0.000 0.229 23 S C 1.801 176.400 174.600 -0.002 0.000 1.030 23 S CA 0.962 59.158 58.200 -0.006 0.000 1.002 23 S CB -0.731 62.466 63.200 -0.004 0.000 0.829 23 S HN 0.935 nan 8.310 nan 0.000 0.467 24 R N 1.168 121.669 120.500 0.001 0.000 2.320 24 R HA 0.230 4.570 4.340 0.000 0.000 0.211 24 R C -0.900 175.404 176.300 0.007 0.000 0.931 24 R CA -0.052 56.051 56.100 0.004 0.000 1.071 24 R CB -0.451 29.852 30.300 0.005 0.000 1.025 24 R HN 0.208 nan 8.270 nan 0.000 0.495 25 D N 2.293 122.696 120.400 0.005 0.000 2.399 25 D HA 0.134 4.774 4.640 0.000 0.000 0.241 25 D C 0.000 176.305 176.300 0.009 0.000 1.133 25 D CA 0.241 54.246 54.000 0.007 0.000 0.890 25 D CB 1.186 41.988 40.800 0.004 0.000 1.201 25 D HN 0.342 nan 8.370 nan 0.000 0.432 26 A N 2.539 125.368 122.820 0.015 0.000 2.511 26 A HA 0.178 4.498 4.320 0.000 0.000 0.242 26 A C 0.663 178.243 177.584 -0.007 0.000 1.069 26 A CA -0.262 51.782 52.037 0.011 0.000 0.763 26 A CB -0.005 19.004 19.000 0.016 0.000 1.001 26 A HN 0.569 nan 8.150 nan 0.000 0.498 27 L N 2.666 123.880 121.223 -0.015 0.000 2.474 27 L HA 0.200 4.540 4.340 0.000 0.000 0.259 27 L C -1.691 175.160 176.870 -0.032 0.000 1.232 27 L CA -1.482 53.345 54.840 -0.022 0.000 0.821 27 L CB -0.115 41.931 42.059 -0.023 0.000 1.108 27 L HN 0.488 nan 8.230 nan 0.000 0.495 28 P HA 0.048 nan 4.420 nan 0.000 0.268 28 P C -0.999 176.275 177.300 -0.043 0.000 1.204 28 P CA -0.256 62.828 63.100 -0.026 0.000 0.768 28 P CB 0.194 31.887 31.700 -0.013 0.000 0.842 29 N N 0.934 119.606 118.700 -0.046 0.000 2.374 29 N HA 0.042 4.782 4.740 0.000 0.000 0.241 29 N C 0.037 175.526 175.510 -0.036 0.000 1.262 29 N CA 0.571 53.578 53.050 -0.071 0.000 0.880 29 N CB -0.247 38.215 38.487 -0.043 0.000 1.105 29 N HN 0.304 nan 8.380 nan 0.000 0.438 30 T N 2.370 116.885 114.554 -0.065 0.000 2.780 30 T HA 0.153 4.503 4.350 0.000 0.000 0.294 30 T C 0.213 174.958 174.700 0.076 0.000 0.949 30 T CA -0.510 61.583 62.100 -0.012 0.000 1.074 30 T CB 0.648 69.498 68.868 -0.030 0.000 0.910 30 T HN 0.197 nan 8.240 nan 0.000 0.501 31 E N 1.804 122.063 120.200 0.099 0.000 2.301 31 E HA 0.471 4.821 4.350 0.000 0.000 0.275 31 E C 0.039 176.698 176.600 0.098 0.000 1.030 31 E CA -0.605 55.883 56.400 0.146 0.000 0.852 31 E CB 1.179 30.921 29.700 0.069 0.000 1.060 31 E HN 0.737 nan 8.360 nan 0.000 0.401 32 A N 2.334 125.212 122.820 0.097 0.000 2.511 32 A HA 0.318 4.638 4.320 0.000 0.000 0.242 32 A C 0.191 177.790 177.584 0.026 0.000 1.069 32 A CA 0.064 52.135 52.037 0.056 0.000 0.763 32 A CB -0.089 18.934 19.000 0.037 0.000 1.001 32 A HN 0.574 nan 8.150 nan 0.000 0.498 33 S N 1.559 117.272 115.700 0.022 0.000 2.540 33 S HA 0.800 5.270 4.470 0.000 0.000 0.275 33 S C 0.052 174.660 174.600 0.013 0.000 1.123 33 S CA -0.142 58.066 58.200 0.014 0.000 0.907 33 S CB 1.517 64.725 63.200 0.014 0.000 1.081 33 S HN 1.489 nan 8.310 nan 0.000 0.476 34 G N 0.908 109.714 108.800 0.011 0.000 2.702 34 G HA2 0.778 4.738 3.960 0.000 0.000 0.254 34 G HA3 0.778 4.738 3.960 0.000 0.000 0.254 34 G C -2.905 172.005 174.900 0.015 0.000 1.380 34 G CA -1.951 43.156 45.100 0.012 0.000 1.042 34 G HN 0.637 nan 8.290 nan 0.000 0.557 35 P HA 0.316 nan 4.420 nan 0.000 0.270 35 P C -0.483 176.837 177.300 0.034 0.000 1.223 35 P CA 0.147 63.262 63.100 0.025 0.000 0.785 35 P CB 1.163 32.881 31.700 0.029 0.000 0.923 36 T N 0.200 114.781 114.554 0.044 0.000 2.916 36 T HA 0.427 4.777 4.350 0.000 0.000 0.305 36 T C -1.908 172.855 174.700 0.105 0.000 1.119 36 T CA -0.507 61.628 62.100 0.059 0.000 1.008 36 T CB 0.595 69.483 68.868 0.034 0.000 1.129 36 T HN 0.618 nan 8.240 nan 0.000 0.480 37 H N 1.742 120.812 119.070 0.001 0.000 3.198 37 H HA 0.578 5.134 4.556 0.000 0.000 0.317 37 H C -0.733 174.595 175.328 0.001 0.000 1.178 37 H CA -0.187 55.862 56.048 0.001 0.000 1.609 37 H CB 0.337 30.100 29.762 0.001 0.000 1.819 37 H HN 0.753 nan 8.280 nan 0.000 0.533 38 S N 2.664 118.455 115.700 0.151 0.000 2.703 38 S HA 0.226 4.696 4.470 0.000 0.000 0.273 38 S C -0.010 174.627 174.600 0.062 0.000 1.178 38 S CA -1.136 57.136 58.200 0.119 0.000 0.838 38 S CB 1.432 64.674 63.200 0.071 0.000 1.178 38 S HN 0.546 nan 8.310 nan 0.000 0.494 39 K N 0.363 120.791 120.400 0.048 0.000 2.486 39 K HA 0.136 4.456 4.320 0.000 0.000 0.194 39 K C -0.125 176.485 176.600 0.017 0.000 1.033 39 K CA 0.410 56.713 56.287 0.027 0.000 1.004 39 K CB -0.153 32.362 32.500 0.025 0.000 0.798 39 K HN 0.532 nan 8.250 nan 0.000 0.495 40 E N 1.663 121.874 120.200 0.018 0.000 2.366 40 E HA 0.035 4.385 4.350 0.000 0.000 0.266 40 E C 0.013 176.617 176.600 0.006 0.000 1.015 40 E CA 0.049 56.456 56.400 0.012 0.000 0.906 40 E CB 0.440 30.148 29.700 0.013 0.000 0.979 40 E HN 0.255 nan 8.360 nan 0.000 0.443 41 I N 0.898 121.470 120.570 0.004 0.000 2.954 41 I HA 0.274 4.444 4.170 0.000 0.000 0.312 41 I C -2.160 173.957 176.117 -0.000 0.000 1.391 41 I CA -1.965 59.335 61.300 -0.001 0.000 0.906 41 I CB 0.682 38.681 38.000 -0.002 0.000 2.079 41 I HN 0.248 nan 8.210 nan 0.000 0.618 42 P HA -0.209 nan 4.420 nan 0.000 0.216 42 P C 1.766 179.066 177.300 0.000 0.000 1.153 42 P CA 1.968 65.069 63.100 0.001 0.000 0.858 42 P CB 0.277 31.979 31.700 0.002 0.000 0.789 43 A N -0.706 122.113 122.820 -0.002 0.000 2.019 43 A HA -0.048 4.272 4.320 0.000 0.000 0.219 43 A C 1.399 178.981 177.584 -0.002 0.000 1.164 43 A CA 0.751 52.787 52.037 -0.003 0.000 0.644 43 A CB -1.126 17.871 19.000 -0.005 0.000 0.805 43 A HN 0.163 nan 8.150 nan 0.000 0.449 44 L N -0.394 120.828 121.223 -0.003 0.000 2.350 44 L HA 0.497 4.837 4.340 0.000 0.000 0.275 44 L C 0.469 177.339 176.870 -0.000 0.000 1.099 44 L CA -0.219 54.619 54.840 -0.002 0.000 0.808 44 L CB 1.530 43.587 42.059 -0.003 0.000 1.149 44 L HN 0.276 nan 8.230 nan 0.000 0.442 45 T N 1.371 115.925 114.554 0.000 0.000 2.648 45 T HA 0.759 5.109 4.350 0.000 0.000 0.304 45 T C -1.972 172.729 174.700 0.002 0.000 1.312 45 T CA -0.156 61.945 62.100 0.002 0.000 1.023 45 T CB 1.745 70.614 68.868 0.002 0.000 1.612 45 T HN 0.626 nan 8.240 nan 0.000 0.487 46 A N 1.631 124.453 122.820 0.003 0.000 2.679 46 A HA 0.559 4.879 4.320 0.000 0.000 0.288 46 A C 0.895 178.481 177.584 0.003 0.000 1.160 46 A CA -0.028 52.011 52.037 0.003 0.000 0.763 46 A CB 0.410 19.412 19.000 0.003 0.000 1.270 46 A HN 1.440 nan 8.150 nan 0.000 0.417 47 V N 0.229 120.145 119.914 0.003 0.000 3.305 47 V HA -0.070 4.050 4.120 0.000 0.000 0.269 47 V C 1.418 177.515 176.094 0.004 0.000 1.157 47 V CA 2.036 64.338 62.300 0.004 0.000 1.157 47 V CB -0.877 30.948 31.823 0.003 0.000 0.772 47 V HN 0.715 nan 8.190 nan 0.000 0.498 48 E N 2.140 122.343 120.200 0.004 0.000 2.160 48 E HA -0.162 4.188 4.350 0.000 0.000 0.195 48 E C 2.389 178.993 176.600 0.006 0.000 0.991 48 E CA 1.963 58.365 56.400 0.004 0.000 0.810 48 E CB -0.727 28.976 29.700 0.004 0.000 0.742 48 E HN 0.931 nan 8.360 nan 0.000 0.466 49 T N -3.268 111.290 114.554 0.006 0.000 2.929 49 T HA -0.034 4.316 4.350 0.000 0.000 0.271 49 T C 1.778 176.484 174.700 0.010 0.000 1.085 49 T CA 1.000 63.104 62.100 0.008 0.000 1.125 49 T CB -0.218 68.655 68.868 0.008 0.000 0.874 49 T HN 0.336 nan 8.240 nan 0.000 0.494 50 G N 0.798 109.603 108.800 0.009 0.000 2.176 50 G HA2 0.048 4.008 3.960 0.000 0.000 0.232 50 G HA3 0.048 4.008 3.960 0.000 0.000 0.232 50 G C 0.182 175.090 174.900 0.013 0.000 0.986 50 G CA -0.102 45.005 45.100 0.011 0.000 0.643 50 G HN 1.221 nan 8.290 nan 0.000 0.522 51 A N 0.006 122.833 122.820 0.011 0.000 2.303 51 A HA 0.823 5.143 4.320 0.000 0.000 0.317 51 A C 0.395 177.985 177.584 0.010 0.000 1.149 51 A CA 0.543 52.587 52.037 0.011 0.000 0.822 51 A CB 0.924 19.931 19.000 0.011 0.000 1.131 51 A HN 0.638 nan 8.150 nan 0.000 0.493 52 T N 2.041 116.601 114.554 0.010 0.000 2.845 52 T HA 0.212 4.562 4.350 0.000 0.000 0.288 52 T C 0.306 175.010 174.700 0.007 0.000 0.980 52 T CA -0.290 61.815 62.100 0.008 0.000 1.071 52 T CB 0.374 69.247 68.868 0.008 0.000 0.941 52 T HN 0.636 nan 8.240 nan 0.000 0.487 53 N N 4.137 122.840 118.700 0.005 0.000 2.438 53 N HA 0.132 4.872 4.740 0.000 0.000 0.267 53 N C -1.927 173.586 175.510 0.004 0.000 1.222 53 N CA -1.740 51.313 53.050 0.005 0.000 0.930 53 N CB 0.722 39.211 38.487 0.003 0.000 1.083 53 N HN 0.265 nan 8.380 nan 0.000 0.476 54 P HA 0.129 nan 4.420 nan 0.000 0.235 54 P C -0.286 177.015 177.300 0.003 0.000 1.725 54 P CA 0.056 63.159 63.100 0.004 0.000 0.894 54 P CB -0.186 31.517 31.700 0.004 0.000 1.704 55 L N 0.213 121.437 121.223 0.002 0.000 2.453 55 L HA 0.390 4.730 4.340 0.000 0.000 0.261 55 L C 0.938 177.808 176.870 0.001 0.000 1.179 55 L CA -0.841 54.001 54.840 0.002 0.000 0.813 55 L CB 0.860 42.920 42.059 0.002 0.000 1.110 55 L HN -0.068 nan 8.230 nan 0.000 0.466 56 V N -1.268 118.647 119.914 0.001 0.000 3.046 56 V HA 0.439 4.559 4.120 0.000 0.000 0.316 56 V C -2.089 174.005 176.094 0.001 0.000 1.104 56 V CA -1.588 60.712 62.300 -0.000 0.000 1.006 56 V CB 1.274 33.097 31.823 0.000 0.000 1.058 56 V HN 0.501 nan 8.190 nan 0.000 0.440 57 P HA -0.156 nan 4.420 nan 0.000 0.216 57 P C 1.739 179.041 177.300 0.003 0.000 1.150 57 P CA 2.329 65.429 63.100 0.001 0.000 0.843 57 P CB -0.111 31.588 31.700 -0.001 0.000 0.787 58 S N -1.197 114.506 115.700 0.005 0.000 2.500 58 S HA -0.135 4.335 4.470 0.000 0.000 0.239 58 S C 1.478 176.082 174.600 0.007 0.000 0.989 58 S CA 1.026 59.231 58.200 0.008 0.000 0.951 58 S CB -1.000 62.207 63.200 0.012 0.000 0.759 58 S HN 0.128 nan 8.310 nan 0.000 0.523 59 D N 1.924 122.327 120.400 0.005 0.000 2.269 59 D HA -0.008 4.632 4.640 0.000 0.000 0.208 59 D C 1.757 178.059 176.300 0.003 0.000 0.963 59 D CA 1.749 55.751 54.000 0.004 0.000 0.864 59 D CB -0.041 40.761 40.800 0.003 0.000 0.936 59 D HN 0.778 nan 8.370 nan 0.000 0.505 60 T N -2.856 111.699 114.554 0.002 0.000 3.087 60 T HA 0.297 4.648 4.350 0.000 0.000 0.283 60 T C 0.395 175.095 174.700 0.001 0.000 0.956 60 T CA -0.304 61.796 62.100 0.000 0.000 0.894 60 T CB 0.055 68.922 68.868 -0.001 0.000 1.160 60 T HN -0.028 nan 8.240 nan 0.000 0.532 61 V N -1.889 118.027 119.914 0.003 0.000 3.160 61 V HA 0.627 4.747 4.120 0.000 0.000 0.310 61 V C -1.255 174.843 176.094 0.006 0.000 1.181 61 V CA -1.437 60.865 62.300 0.003 0.000 1.047 61 V CB 1.936 33.760 31.823 0.002 0.000 1.068 61 V HN 0.187 nan 8.190 nan 0.000 0.441 62 Q N 1.618 121.422 119.800 0.007 0.000 2.304 62 Q HA 0.539 4.879 4.340 0.000 0.000 0.260 62 Q C -0.033 175.973 176.000 0.010 0.000 0.965 62 Q CA 0.153 55.962 55.803 0.009 0.000 0.898 62 Q CB 1.360 30.103 28.738 0.010 0.000 1.196 62 Q HN 1.031 nan 8.270 nan 0.000 0.402 63 T N -0.384 114.178 114.554 0.014 0.000 2.908 63 T HA 0.670 5.020 4.350 0.000 0.000 0.290 63 T C -0.275 174.440 174.700 0.026 0.000 1.034 63 T CA -1.174 60.936 62.100 0.016 0.000 1.010 63 T CB 1.592 70.470 68.868 0.017 0.000 1.068 63 T HN 0.679 nan 8.240 nan 0.000 0.481 64 R N 0.502 121.018 120.500 0.027 0.000 2.549 64 R HA 0.446 4.786 4.340 0.000 0.000 0.259 64 R C 0.010 176.360 176.300 0.083 0.000 1.095 64 R CA -1.011 55.117 56.100 0.047 0.000 1.148 64 R CB 0.488 30.808 30.300 0.033 0.000 1.181 64 R HN 0.843 nan 8.270 nan 0.000 0.571 65 H N 0.199 119.262 119.070 -0.011 0.000 2.610 65 H HA 0.309 4.865 4.556 0.000 0.000 0.336 65 H C -1.214 174.101 175.328 -0.021 0.000 1.087 65 H CA -0.485 55.553 56.048 -0.016 0.000 1.405 65 H CB 1.079 30.834 29.762 -0.013 0.000 1.460 65 H HN 0.234 nan 8.280 nan 0.000 0.538 66 V N 6.298 125.956 119.914 -0.426 0.000 2.623 66 V HA 0.066 4.186 4.120 0.000 0.000 0.304 66 V C -0.281 175.517 176.094 -0.494 0.000 1.054 66 V CA -0.903 61.169 62.300 -0.380 0.000 0.882 66 V CB 1.823 33.535 31.823 -0.185 0.000 1.002 66 V HN 0.544 nan 8.190 nan 0.000 0.424 67 V N 4.380 124.023 119.914 -0.451 0.000 2.387 67 V HA 0.199 4.319 4.120 0.000 0.000 0.260 67 V C 0.342 176.116 176.094 -0.533 0.000 1.054 67 V CA -0.186 61.868 62.300 -0.410 0.000 0.967 67 V CB 1.098 32.752 31.823 -0.280 0.000 1.036 67 V HN 0.939 nan 8.190 nan 0.000 0.481 68 Q N 4.138 123.697 119.800 -0.402 0.000 2.293 68 Q HA 0.148 4.488 4.340 0.000 0.000 0.263 68 Q C 0.555 176.306 176.000 -0.414 0.000 1.002 68 Q CA 0.430 56.025 55.803 -0.345 0.000 0.910 68 Q CB 0.490 29.126 28.738 -0.170 0.000 1.185 68 Q HN 0.693 nan 8.270 nan 0.000 0.401 69 H N 3.052 122.103 119.070 -0.032 0.000 2.740 69 H HA 0.253 4.809 4.556 0.000 0.000 0.265 69 H C -0.100 175.216 175.328 -0.019 0.000 0.978 69 H CA -0.041 55.993 56.048 -0.023 0.000 1.198 69 H CB 0.636 30.385 29.762 -0.021 0.000 1.467 69 H HN 0.423 nan 8.280 nan 0.000 0.511 70 R N 1.827 122.363 120.500 0.059 0.000 2.734 70 R HA 0.172 4.512 4.340 0.000 0.000 0.266 70 R C 0.491 176.802 176.300 0.019 0.000 1.044 70 R CA 0.294 56.415 56.100 0.035 0.000 1.128 70 R CB 0.661 30.968 30.300 0.012 0.000 1.010 70 R HN 0.219 nan 8.270 nan 0.000 0.461 71 S N 0.607 116.316 115.700 0.014 0.000 2.667 71 S HA 0.389 4.859 4.470 0.000 0.000 0.292 71 S C 0.021 174.620 174.600 -0.001 0.000 1.126 71 S CA -1.145 57.059 58.200 0.006 0.000 0.881 71 S CB 2.076 65.282 63.200 0.010 0.000 1.132 71 S HN 0.622 nan 8.310 nan 0.000 0.492 72 R N 1.098 121.594 120.500 -0.007 0.000 2.568 72 R HA 0.195 4.535 4.340 0.000 0.000 0.288 72 R C 1.601 177.895 176.300 -0.009 0.000 1.077 72 R CA 0.435 56.528 56.100 -0.013 0.000 1.102 72 R CB -0.206 30.082 30.300 -0.020 0.000 1.278 72 R HN 0.828 nan 8.270 nan 0.000 0.560 73 S N 0.417 116.116 115.700 -0.003 0.000 2.383 73 S HA -0.223 4.247 4.470 0.000 0.000 0.229 73 S C 1.700 176.303 174.600 0.004 0.000 1.030 73 S CA 1.096 59.297 58.200 0.001 0.000 1.002 73 S CB 0.007 63.208 63.200 0.003 0.000 0.829 73 S HN 0.421 nan 8.310 nan 0.000 0.467 74 E N 1.067 121.269 120.200 0.004 0.000 2.489 74 E HA 0.046 4.396 4.350 0.000 0.000 0.193 74 E C 0.779 177.393 176.600 0.023 0.000 1.057 74 E CA 0.589 56.996 56.400 0.011 0.000 0.866 74 E CB 0.125 29.830 29.700 0.007 0.000 0.916 74 E HN 0.786 nan 8.360 nan 0.000 0.500 75 S N -0.337 115.365 115.700 0.004 0.000 2.602 75 S HA 0.095 4.565 4.470 0.000 0.000 0.240 75 S C 0.490 175.071 174.600 -0.032 0.000 0.992 75 S CA -0.432 57.757 58.200 -0.018 0.000 0.971 75 S CB 0.264 63.423 63.200 -0.068 0.000 0.855 75 S HN 0.127 nan 8.310 nan 0.000 0.481 76 S N 1.585 117.284 115.700 -0.001 0.000 2.576 76 S HA 0.260 4.730 4.470 0.000 0.000 0.272 76 S C 1.434 176.058 174.600 0.041 0.000 1.352 76 S CA -0.770 57.430 58.200 0.001 0.000 1.021 76 S CB 0.032 63.238 63.200 0.010 0.000 0.887 76 S HN 0.150 nan 8.310 nan 0.000 0.542 77 I N 1.123 121.713 120.570 0.033 0.000 2.151 77 I HA -0.154 4.016 4.170 0.000 0.000 0.243 77 I C 2.695 178.971 176.117 0.265 0.000 1.080 77 I CA 1.885 63.270 61.300 0.141 0.000 1.339 77 I CB -1.879 36.125 38.000 0.007 0.000 1.039 77 I HN 0.859 nan 8.210 nan 0.000 0.409 78 E N 1.221 121.504 120.200 0.138 0.000 2.070 78 E HA -0.189 4.161 4.350 0.000 0.000 0.197 78 E C 2.348 179.023 176.600 0.125 0.000 1.004 78 E CA 2.113 58.588 56.400 0.125 0.000 0.805 78 E CB -0.091 29.650 29.700 0.068 0.000 0.744 78 E HN 0.337 nan 8.360 nan 0.000 0.451 79 S N -0.601 115.155 115.700 0.093 0.000 2.406 79 S HA -0.063 4.407 4.470 0.000 0.000 0.228 79 S C 1.534 176.171 174.600 0.061 0.000 1.020 79 S CA 0.713 58.949 58.200 0.061 0.000 0.965 79 S CB -0.429 62.796 63.200 0.042 0.000 0.798 79 S HN 0.392 nan 8.310 nan 0.000 0.488 80 F N 1.420 121.306 119.950 -0.106 0.000 2.171 80 F HA -0.026 4.501 4.527 0.000 0.000 0.300 80 F C 1.157 176.735 175.800 -0.369 0.000 1.090 80 F CA 1.117 58.955 58.000 -0.269 0.000 1.293 80 F CB -0.249 38.520 39.000 -0.384 0.000 1.013 80 F HN 0.151 nan 8.300 nan 0.000 0.486 81 F N -0.085 119.839 119.950 -0.043 0.000 2.727 81 F HA 0.377 4.904 4.527 0.000 0.000 0.302 81 F C 1.598 177.300 175.800 -0.163 0.000 1.097 81 F CA 0.250 58.149 58.000 -0.169 0.000 1.330 81 F CB -0.741 38.196 39.000 -0.105 0.000 1.084 81 F HN -0.049 nan 8.300 nan 0.000 0.578 82 A N 1.569 124.396 122.820 0.011 0.000 3.051 82 A HA 0.355 4.675 4.320 0.000 0.000 0.257 82 A C 0.395 177.944 177.584 -0.059 0.000 1.785 82 A CA 0.068 52.092 52.037 -0.022 0.000 1.420 82 A CB -0.735 18.256 19.000 -0.014 0.000 1.063 82 A HN 0.072 nan 8.150 nan 0.000 0.630 83 R N -0.138 120.321 120.500 -0.068 0.000 2.604 83 R HA 0.379 4.719 4.340 0.000 0.000 0.270 83 R C -0.093 176.168 176.300 -0.064 0.000 1.052 83 R CA -0.314 55.740 56.100 -0.078 0.000 0.902 83 R CB 1.636 31.876 30.300 -0.100 0.000 1.233 83 R HN 0.429 nan 8.270 nan 0.000 0.455 84 G N 0.682 109.448 108.800 -0.057 0.000 2.380 84 G HA2 0.489 4.449 3.960 0.000 0.000 0.262 84 G HA3 0.489 4.449 3.960 0.000 0.000 0.262 84 G C -0.526 174.413 174.900 0.064 0.000 1.243 84 G CA -0.138 44.956 45.100 -0.010 0.000 0.865 84 G HN 0.578 nan 8.290 nan 0.000 0.513 85 A N 1.879 124.739 122.820 0.068 0.000 2.350 85 A HA 0.526 4.846 4.320 0.000 0.000 0.324 85 A C 0.121 177.693 177.584 -0.020 0.000 1.118 85 A CA -0.569 51.505 52.037 0.062 0.000 0.783 85 A CB 1.173 20.165 19.000 -0.014 0.000 1.236 85 A HN 1.072 nan 8.150 nan 0.000 0.457 86 C N 3.137 122.363 119.300 -0.123 0.000 2.651 86 C HA 0.376 4.836 4.460 0.000 0.000 0.410 86 C C 1.553 176.344 174.990 -0.331 0.000 1.372 86 C CA 0.450 59.143 59.018 -0.543 0.000 1.707 86 C CB -1.220 26.231 27.740 -0.483 0.000 2.501 86 C HN 1.053 nan 8.230 nan 0.000 0.598 87 V N 3.371 123.062 119.914 -0.371 0.000 3.661 87 V HA 0.393 4.513 4.120 0.000 0.000 0.271 87 V C 0.651 176.567 176.094 -0.297 0.000 1.315 87 V CA 0.614 62.799 62.300 -0.192 0.000 1.072 87 V CB -0.573 31.245 31.823 -0.008 0.000 0.830 87 V HN 0.900 nan 8.190 nan 0.000 0.443 88 T N -0.023 114.201 114.554 -0.550 0.000 2.775 88 T HA 0.607 4.957 4.350 0.000 0.000 0.320 88 T C -2.092 172.275 174.700 -0.554 0.000 1.597 88 T CA -0.360 61.355 62.100 -0.642 0.000 1.022 88 T CB 1.804 69.845 68.868 -1.378 0.000 1.485 88 T HN 0.199 nan 8.240 nan 0.000 0.494 89 I N 3.178 123.502 120.570 -0.409 0.000 2.447 89 I HA 0.452 4.622 4.170 0.000 0.000 0.287 89 I C -0.380 175.597 176.117 -0.234 0.000 1.023 89 I CA -0.700 60.432 61.300 -0.280 0.000 1.083 89 I CB 1.847 39.740 38.000 -0.177 0.000 1.245 89 I HN 0.490 nan 8.210 nan 0.000 0.434 90 M N 5.141 124.629 119.600 -0.187 0.000 2.268 90 M HA 0.402 4.882 4.480 0.000 0.000 0.344 90 M C -0.480 175.799 176.300 -0.034 0.000 1.106 90 M CA -0.350 54.892 55.300 -0.096 0.000 1.010 90 M CB 1.997 34.567 32.600 -0.051 0.000 1.649 90 M HN 0.437 nan 8.290 nan 0.000 0.443 91 T N 3.327 117.874 114.554 -0.011 0.000 2.795 91 T HA 0.660 5.010 4.350 0.000 0.000 0.282 91 T C -0.270 174.449 174.700 0.031 0.000 0.980 91 T CA -0.720 61.383 62.100 0.004 0.000 1.012 91 T CB 1.153 70.016 68.868 -0.008 0.000 0.936 91 T HN 0.584 nan 8.240 nan 0.000 0.457 92 V N 0.210 120.154 119.914 0.051 0.000 3.160 92 V HA 0.995 5.115 4.120 0.000 0.000 0.310 92 V C -1.490 174.615 176.094 0.018 0.000 1.181 92 V CA -1.262 61.075 62.300 0.061 0.000 1.047 92 V CB 2.394 34.294 31.823 0.128 0.000 1.068 92 V HN 0.902 nan 8.190 nan 0.000 0.441 93 D N 0.259 120.639 120.400 -0.032 0.000 2.664 93 D HA 0.506 5.146 4.640 0.000 0.000 0.292 93 D C -1.341 174.845 176.300 -0.191 0.000 1.214 93 D CA -0.549 53.399 54.000 -0.086 0.000 0.932 93 D CB 1.632 42.392 40.800 -0.067 0.000 1.420 93 D HN 0.679 nan 8.370 nan 0.000 0.471 94 N N -0.123 118.448 118.700 -0.215 0.000 2.607 94 N HA 0.449 5.189 4.740 0.000 0.000 0.271 94 N C -2.990 172.395 175.510 -0.209 0.000 1.142 94 N CA -1.278 51.574 53.050 -0.330 0.000 0.810 94 N CB 1.877 40.152 38.487 -0.352 0.000 1.306 94 N HN 0.136 nan 8.380 nan 0.000 0.536 95 P HA 0.422 nan 4.420 nan 0.000 0.287 95 P C -0.734 176.617 177.300 0.086 0.000 1.296 95 P CA -0.617 62.479 63.100 -0.008 0.000 0.811 95 P CB 0.585 32.303 31.700 0.030 0.000 1.211 96 A N 0.266 123.123 122.820 0.061 0.000 2.406 96 A HA 0.240 4.560 4.320 0.000 0.000 0.243 96 A C 1.452 179.036 177.584 0.000 0.000 1.082 96 A CA 0.493 52.557 52.037 0.045 0.000 0.786 96 A CB -0.693 18.310 19.000 0.005 0.000 1.029 96 A HN 0.547 nan 8.150 nan 0.000 0.495 97 S N -0.232 115.396 115.700 -0.121 0.000 2.481 97 S HA -0.108 4.362 4.470 0.000 0.000 0.231 97 S C 1.333 175.813 174.600 -0.200 0.000 0.996 97 S CA 1.206 59.174 58.200 -0.386 0.000 0.942 97 S CB -0.802 62.218 63.200 -0.299 0.000 0.768 97 S HN 1.138 nan 8.310 nan 0.000 0.520 98 T N 1.026 115.523 114.554 -0.095 0.000 3.215 98 T HA 0.088 4.438 4.350 0.000 0.000 0.254 98 T C 0.704 175.383 174.700 -0.036 0.000 1.149 98 T CA 0.245 62.312 62.100 -0.055 0.000 1.042 98 T CB -1.124 67.725 68.868 -0.033 0.000 0.966 98 T HN 0.535 nan 8.240 nan 0.000 0.534 99 T N 1.111 115.644 114.554 -0.035 0.000 2.907 99 T HA 0.256 4.606 4.350 0.000 0.000 0.298 99 T C 1.149 175.851 174.700 0.003 0.000 1.017 99 T CA -0.486 61.611 62.100 -0.005 0.000 1.118 99 T CB 0.980 69.858 68.868 0.016 0.000 0.948 99 T HN 0.331 nan 8.240 nan 0.000 0.531 100 N N 1.340 120.045 118.700 0.010 0.000 2.188 100 N HA -0.095 4.645 4.740 0.000 0.000 0.184 100 N C 0.463 175.991 175.510 0.031 0.000 1.018 100 N CA 0.727 53.788 53.050 0.018 0.000 0.858 100 N CB -0.212 38.284 38.487 0.015 0.000 0.989 100 N HN 0.671 nan 8.380 nan 0.000 0.426 101 K N 0.982 121.401 120.400 0.032 0.000 2.276 101 K HA 0.055 4.375 4.320 0.000 0.000 0.283 101 K C -0.888 175.753 176.600 0.067 0.000 1.044 101 K CA -0.564 55.749 56.287 0.043 0.000 0.944 101 K CB 0.474 32.992 32.500 0.030 0.000 1.012 101 K HN 0.046 nan 8.250 nan 0.000 0.472 102 D N 2.981 123.435 120.400 0.090 0.000 2.506 102 D HA -0.077 4.563 4.640 0.000 0.000 0.234 102 D C -0.067 176.306 176.300 0.121 0.000 1.143 102 D CA 0.476 54.561 54.000 0.142 0.000 0.871 102 D CB 0.588 41.490 40.800 0.172 0.000 1.190 102 D HN 0.322 nan 8.370 nan 0.000 0.459 103 K N 1.982 122.464 120.400 0.137 0.000 2.447 103 K HA 0.026 4.346 4.320 0.000 0.000 0.281 103 K C -0.370 176.277 176.600 0.079 0.000 1.031 103 K CA -0.492 55.773 56.287 -0.037 0.000 1.019 103 K CB 0.249 32.474 32.500 -0.457 0.000 0.918 103 K HN 0.261 nan 8.250 nan 0.000 0.476 104 L N 7.664 128.897 121.223 0.017 0.000 2.385 104 L HA 0.258 4.598 4.340 0.000 0.000 0.281 104 L C -0.969 175.972 176.870 0.119 0.000 1.106 104 L CA 0.192 55.052 54.840 0.033 0.000 0.856 104 L CB -0.261 41.788 42.059 -0.017 0.000 1.186 104 L HN 0.526 nan 8.230 nan 0.000 0.453 105 F N 3.793 123.813 119.950 0.115 0.000 2.507 105 F HA 0.934 5.461 4.527 0.000 0.000 0.327 105 F C -0.074 175.834 175.800 0.179 0.000 1.068 105 F CA -0.893 57.205 58.000 0.163 0.000 0.965 105 F CB 0.887 40.062 39.000 0.292 0.000 1.192 105 F HN 0.573 nan 8.300 nan 0.000 0.476 106 A N 1.861 124.834 122.820 0.256 0.000 2.325 106 A HA 0.783 5.103 4.320 0.000 0.000 0.333 106 A C -1.308 176.424 177.584 0.247 0.000 1.155 106 A CA -0.831 51.282 52.037 0.128 0.000 0.814 106 A CB 1.458 20.536 19.000 0.131 0.000 1.206 106 A HN 0.771 nan 8.150 nan 0.000 0.482 107 V N 1.600 121.609 119.914 0.159 0.000 2.483 107 V HA 0.463 4.583 4.120 0.000 0.000 0.297 107 V C -1.332 174.911 176.094 0.248 0.000 1.027 107 V CA -0.205 62.223 62.300 0.212 0.000 0.855 107 V CB 1.392 33.302 31.823 0.146 0.000 0.995 107 V HN 0.919 nan 8.190 nan 0.000 0.424 108 W N 6.113 127.455 121.300 0.069 0.000 2.619 108 W HA 0.525 5.185 4.660 0.000 0.000 0.327 108 W C -0.252 176.294 176.519 0.046 0.000 1.027 108 W CA -1.257 56.114 57.345 0.042 0.000 1.233 108 W CB 1.400 30.886 29.460 0.043 0.000 1.370 108 W HN 0.514 nan 8.180 nan 0.000 0.453 109 K N 6.872 127.017 120.400 -0.425 0.000 2.378 109 K HA 0.220 4.540 4.320 0.000 0.000 0.288 109 K C 0.023 175.918 176.600 -1.174 0.000 1.057 109 K CA -0.266 55.690 56.287 -0.551 0.000 0.971 109 K CB 0.214 32.517 32.500 -0.328 0.000 0.975 109 K HN 0.620 nan 8.250 nan 0.000 0.475 110 I N 3.784 123.768 120.570 -0.978 0.000 2.668 110 I HA -0.035 4.135 4.170 0.000 0.000 0.285 110 I C 0.632 176.362 176.117 -0.645 0.000 1.168 110 I CA 0.822 61.408 61.300 -1.189 0.000 1.424 110 I CB 0.772 38.502 38.000 -0.451 0.000 1.377 110 I HN 0.669 nan 8.210 nan 0.000 0.560 111 T N 4.642 118.854 114.554 -0.570 0.000 2.827 111 T HA 0.301 4.651 4.350 0.000 0.000 0.328 111 T C -0.180 174.518 174.700 -0.003 0.000 1.598 111 T CA -0.606 61.348 62.100 -0.244 0.000 1.043 111 T CB 0.750 69.444 68.868 -0.290 0.000 1.447 111 T HN 0.437 nan 8.240 nan 0.000 0.491 112 Y N 1.104 121.410 120.300 0.011 0.000 2.485 112 Y HA 0.570 5.120 4.550 0.000 0.000 0.260 112 Y C 1.382 177.252 175.900 -0.051 0.000 1.173 112 Y CA -0.320 57.783 58.100 0.004 0.000 1.252 112 Y CB -0.199 38.235 38.460 -0.043 0.000 1.123 112 Y HN 0.447 nan 8.280 nan 0.000 0.524 113 K N 0.350 120.615 120.400 -0.225 0.000 2.404 113 K HA 0.024 4.344 4.320 0.000 0.000 0.194 113 K C 0.350 176.885 176.600 -0.109 0.000 1.023 113 K CA 0.341 56.502 56.287 -0.210 0.000 1.094 113 K CB 0.206 32.501 32.500 -0.342 0.000 0.841 113 K HN 0.224 nan 8.250 nan 0.000 0.523 114 D N 0.819 121.220 120.400 0.002 0.000 2.323 114 D HA -0.060 4.580 4.640 0.000 0.000 0.209 114 D C 0.953 177.255 176.300 0.003 0.000 0.973 114 D CA 0.890 54.909 54.000 0.033 0.000 0.874 114 D CB 0.285 41.172 40.800 0.145 0.000 0.930 114 D HN 0.270 nan 8.370 nan 0.000 0.521 115 T N -2.649 111.903 114.554 -0.004 0.000 2.927 115 T HA 0.451 4.801 4.350 0.000 0.000 0.286 115 T C 1.224 175.915 174.700 -0.016 0.000 1.040 115 T CA -0.496 61.597 62.100 -0.011 0.000 1.010 115 T CB 1.929 70.780 68.868 -0.028 0.000 1.177 115 T HN -0.141 nan 8.240 nan 0.000 0.546 116 V N -1.733 118.199 119.914 0.029 0.000 3.379 116 V HA 0.170 4.290 4.120 0.000 0.000 0.249 116 V C 2.198 178.370 176.094 0.130 0.000 1.184 116 V CA 0.357 62.707 62.300 0.084 0.000 1.106 116 V CB -0.994 30.970 31.823 0.236 0.000 0.826 116 V HN 0.823 nan 8.190 nan 0.000 0.465 117 Q N 0.361 120.212 119.800 0.085 0.000 2.016 117 Q HA -0.076 4.264 4.340 0.000 0.000 0.200 117 Q C 2.240 178.279 176.000 0.065 0.000 0.978 117 Q CA 2.028 57.878 55.803 0.078 0.000 0.833 117 Q CB -0.283 28.476 28.738 0.036 0.000 0.895 117 Q HN 0.588 nan 8.270 nan 0.000 0.427 118 L N 1.198 122.439 121.223 0.031 0.000 2.046 118 L HA -0.168 4.172 4.340 0.000 0.000 0.208 118 L C 2.399 179.277 176.870 0.014 0.000 1.077 118 L CA 1.729 56.576 54.840 0.011 0.000 0.747 118 L CB -0.494 41.549 42.059 -0.026 0.000 0.896 118 L HN 0.071 nan 8.230 nan 0.000 0.432 119 R N -0.486 120.037 120.500 0.039 0.000 2.096 119 R HA -0.241 4.099 4.340 0.000 0.000 0.240 119 R C 2.583 178.966 176.300 0.138 0.000 1.139 119 R CA 1.998 58.127 56.100 0.050 0.000 0.952 119 R CB -0.354 29.925 30.300 -0.036 0.000 0.854 119 R HN 0.387 nan 8.270 nan 0.000 0.436 120 R N 0.548 121.199 120.500 0.251 0.000 2.096 120 R HA -0.122 4.218 4.340 0.000 0.000 0.235 120 R C 2.024 178.519 176.300 0.326 0.000 1.127 120 R CA 1.827 58.120 56.100 0.322 0.000 0.968 120 R CB 0.033 30.508 30.300 0.291 0.000 0.861 120 R HN 0.223 nan 8.270 nan 0.000 0.440 121 K N 0.186 120.799 120.400 0.356 0.000 2.057 121 K HA -0.114 4.206 4.320 0.000 0.000 0.206 121 K C 2.106 179.181 176.600 0.790 0.000 1.050 121 K CA 1.321 57.945 56.287 0.561 0.000 0.935 121 K CB -0.131 32.460 32.500 0.151 0.000 0.715 121 K HN 0.189 nan 8.250 nan 0.000 0.439 122 L N 1.133 122.675 121.223 0.531 0.000 2.141 122 L HA -0.157 4.183 4.340 0.000 0.000 0.209 122 L C 1.763 178.906 176.870 0.454 0.000 1.094 122 L CA 1.186 56.261 54.840 0.393 0.000 0.763 122 L CB -0.214 41.604 42.059 -0.402 0.000 0.908 122 L HN 0.199 nan 8.230 nan 0.000 0.437 123 E N -0.627 119.780 120.200 0.345 0.000 2.512 123 E HA -0.096 4.254 4.350 0.000 0.000 0.195 123 E C 1.566 178.352 176.600 0.310 0.000 1.083 123 E CA 0.130 56.801 56.400 0.451 0.000 0.873 123 E CB 0.043 30.003 29.700 0.433 0.000 0.897 123 E HN 0.405 nan 8.360 nan 0.000 0.514 124 F N -0.053 119.951 119.950 0.090 0.000 2.546 124 F HA -0.044 4.483 4.527 0.000 0.000 0.298 124 F C 0.408 175.779 175.800 -0.716 0.000 1.120 124 F CA 0.753 58.528 58.000 -0.375 0.000 1.456 124 F CB 0.189 38.763 39.000 -0.710 0.000 1.088 124 F HN -0.096 nan 8.300 nan 0.000 0.572 125 F N -2.084 118.197 119.950 0.552 0.000 2.593 125 F HA 0.305 4.832 4.527 0.000 0.000 0.320 125 F C 1.187 177.244 175.800 0.428 0.000 1.060 125 F CA -1.047 57.213 58.000 0.433 0.000 0.940 125 F CB 0.886 40.145 39.000 0.431 0.000 1.268 125 F HN -0.475 nan 8.300 nan 0.000 0.475 126 T N -0.605 114.152 114.554 0.338 0.000 2.937 126 T HA 0.036 4.386 4.350 0.000 0.000 0.260 126 T C -0.624 173.878 174.700 -0.330 0.000 1.051 126 T CA 1.257 63.350 62.100 -0.011 0.000 1.141 126 T CB -0.154 68.442 68.868 -0.452 0.000 0.879 126 T HN 0.309 nan 8.240 nan 0.000 0.459 127 Y N 0.758 121.141 120.300 0.138 0.000 2.512 127 Y HA 0.615 5.165 4.550 0.000 0.000 0.348 127 Y C 0.015 176.001 175.900 0.143 0.000 0.990 127 Y CA -1.652 56.451 58.100 0.005 0.000 1.033 127 Y CB 1.897 40.389 38.460 0.053 0.000 1.259 127 Y HN 0.030 nan 8.280 nan 0.000 0.461 128 S N 1.442 117.336 115.700 0.323 0.000 2.607 128 S HA 0.845 5.315 4.470 0.000 0.000 0.273 128 S C -1.376 173.422 174.600 0.330 0.000 1.148 128 S CA -1.248 57.224 58.200 0.452 0.000 0.833 128 S CB 2.649 66.181 63.200 0.552 0.000 1.130 128 S HN 0.690 nan 8.310 nan 0.000 0.470 129 R N 0.565 121.199 120.500 0.223 0.000 2.575 129 R HA 0.779 5.119 4.340 0.000 0.000 0.293 129 R C -1.658 174.687 176.300 0.076 0.000 0.983 129 R CA -0.605 55.379 56.100 -0.193 0.000 0.887 129 R CB 1.627 31.745 30.300 -0.303 0.000 1.184 129 R HN 0.764 nan 8.270 nan 0.000 0.445 130 F N -1.403 118.626 119.950 0.132 0.000 2.719 130 F HA 0.424 4.951 4.527 0.000 0.000 0.309 130 F C -1.302 174.637 175.800 0.230 0.000 1.138 130 F CA -1.432 56.658 58.000 0.150 0.000 0.943 130 F CB 0.954 40.007 39.000 0.088 0.000 1.304 130 F HN 0.174 nan 8.300 nan 0.000 0.445 131 D N 2.173 122.833 120.400 0.434 0.000 2.264 131 D HA 0.338 4.978 4.640 0.000 0.000 0.249 131 D C -0.792 175.734 176.300 0.376 0.000 1.070 131 D CA 0.023 54.223 54.000 0.334 0.000 0.912 131 D CB 1.903 42.882 40.800 0.297 0.000 1.193 131 D HN 0.766 nan 8.370 nan 0.000 0.427 132 M N 1.595 121.364 119.600 0.281 0.000 2.227 132 M HA 0.186 4.666 4.480 0.000 0.000 0.335 132 M C -0.590 175.756 176.300 0.077 0.000 1.053 132 M CA -0.558 54.875 55.300 0.221 0.000 0.973 132 M CB 1.454 34.195 32.600 0.234 0.000 1.623 132 M HN 0.204 nan 8.290 nan 0.000 0.434 133 E N 5.802 126.010 120.200 0.014 0.000 2.134 133 E HA 0.434 4.784 4.350 0.000 0.000 0.278 133 E C -1.831 174.739 176.600 -0.050 0.000 0.959 133 E CA -0.491 55.902 56.400 -0.012 0.000 0.783 133 E CB 1.101 30.779 29.700 -0.037 0.000 1.095 133 E HN 0.753 nan 8.360 nan 0.000 0.399 134 L N 3.936 125.122 121.223 -0.062 0.000 2.313 134 L HA 0.423 4.763 4.340 0.000 0.000 0.283 134 L C -0.338 176.355 176.870 -0.295 0.000 1.013 134 L CA -0.617 54.089 54.840 -0.224 0.000 0.816 134 L CB 1.999 43.911 42.059 -0.244 0.000 1.236 134 L HN 0.530 nan 8.230 nan 0.000 0.419 135 T N 2.333 116.652 114.554 -0.390 0.000 2.856 135 T HA 0.617 4.967 4.350 0.000 0.000 0.283 135 T C -0.765 173.689 174.700 -0.410 0.000 1.008 135 T CA -0.350 61.600 62.100 -0.249 0.000 0.997 135 T CB 1.202 70.001 68.868 -0.114 0.000 0.992 135 T HN 0.098 nan 8.240 nan 0.000 0.454 136 F N 1.523 121.443 119.950 -0.049 0.000 2.460 136 F HA 0.521 5.048 4.527 0.000 0.000 0.341 136 F C -0.151 175.517 175.800 -0.221 0.000 1.130 136 F CA -1.045 56.882 58.000 -0.123 0.000 0.962 136 F CB 1.354 40.222 39.000 -0.220 0.000 1.171 136 F HN 0.179 nan 8.300 nan 0.000 0.436 137 V N 4.755 124.687 119.914 0.030 0.000 2.370 137 V HA 0.479 4.599 4.120 0.000 0.000 0.279 137 V C -0.335 175.683 176.094 -0.127 0.000 1.029 137 V CA -0.740 61.517 62.300 -0.070 0.000 0.870 137 V CB 1.603 33.440 31.823 0.024 0.000 0.984 137 V HN 0.479 nan 8.190 nan 0.000 0.451 138 V N 4.798 124.572 119.914 -0.233 0.000 2.384 138 V HA 0.656 4.776 4.120 0.000 0.000 0.287 138 V C 0.215 176.310 176.094 0.001 0.000 1.020 138 V CA -0.366 61.811 62.300 -0.204 0.000 0.850 138 V CB 1.935 33.510 31.823 -0.414 0.000 0.987 138 V HN 1.016 nan 8.190 nan 0.000 0.436 139 T N 1.763 116.368 114.554 0.085 0.000 2.907 139 T HA 0.936 5.286 4.350 0.000 0.000 0.292 139 T C -0.467 174.364 174.700 0.217 0.000 1.043 139 T CA -0.604 61.625 62.100 0.216 0.000 1.003 139 T CB 2.289 71.213 68.868 0.095 0.000 1.084 139 T HN 1.076 nan 8.240 nan 0.000 0.483 140 A N 2.254 125.197 122.820 0.204 0.000 2.515 140 A HA 0.920 5.240 4.320 0.000 0.000 0.296 140 A C -0.933 176.583 177.584 -0.115 0.000 1.094 140 A CA -1.015 50.996 52.037 -0.043 0.000 0.718 140 A CB 1.506 20.313 19.000 -0.322 0.000 1.307 140 A HN 1.199 nan 8.150 nan 0.000 0.408 141 N N -0.308 118.280 118.700 -0.187 0.000 2.708 141 N HA 0.519 5.260 4.740 0.000 0.000 0.257 141 N C -1.566 173.778 175.510 -0.277 0.000 1.373 141 N CA -0.498 52.430 53.050 -0.204 0.000 0.843 141 N CB 0.872 39.333 38.487 -0.044 0.000 1.503 141 N HN 0.288 nan 8.380 nan 0.000 0.504 142 F N 0.138 120.077 119.950 -0.018 0.000 2.380 142 F HA 0.339 4.866 4.527 0.000 0.000 0.325 142 F C 2.037 177.823 175.800 -0.024 0.000 1.136 142 F CA 0.107 58.089 58.000 -0.031 0.000 1.171 142 F CB 1.337 40.316 39.000 -0.035 0.000 1.230 142 F HN 0.739 nan 8.300 nan 0.000 0.554 143 T N -3.291 111.374 114.554 0.184 0.000 2.964 143 T HA 0.114 4.464 4.350 0.000 0.000 0.250 143 T C 0.114 174.852 174.700 0.064 0.000 0.982 143 T CA -0.329 61.826 62.100 0.092 0.000 0.959 143 T CB -0.270 68.628 68.868 0.050 0.000 1.141 143 T HN 0.565 nan 8.240 nan 0.000 0.494 144 E N 2.399 122.633 120.200 0.058 0.000 2.174 144 E HA 0.322 4.672 4.350 0.000 0.000 0.282 144 E C -1.059 175.529 176.600 -0.021 0.000 0.992 144 E CA -0.706 55.700 56.400 0.011 0.000 0.803 144 E CB 0.849 30.549 29.700 -0.001 0.000 1.090 144 E HN 0.002 nan 8.360 nan 0.000 0.396 145 T N 4.108 118.647 114.554 -0.025 0.000 3.333 145 T HA 0.027 4.377 4.350 0.000 0.000 0.240 145 T C -0.253 174.401 174.700 -0.077 0.000 0.961 145 T CA -0.007 62.066 62.100 -0.046 0.000 1.215 145 T CB -0.855 67.996 68.868 -0.028 0.000 1.031 145 T HN 0.412 nan 8.240 nan 0.000 0.709 146 N N 1.299 119.920 118.700 -0.131 0.000 2.571 146 N HA 0.284 5.024 4.740 0.000 0.000 0.273 146 N C 0.077 175.430 175.510 -0.261 0.000 1.340 146 N CA -1.003 51.948 53.050 -0.165 0.000 0.789 146 N CB 1.568 39.962 38.487 -0.155 0.000 1.514 146 N HN 0.131 nan 8.380 nan 0.000 0.499 147 N N -0.840 117.698 118.700 -0.270 0.000 2.220 147 N HA 0.118 4.859 4.740 0.000 0.000 0.195 147 N C 0.479 175.573 175.510 -0.693 0.000 1.123 147 N CA -0.157 52.679 53.050 -0.358 0.000 0.874 147 N CB 0.585 38.971 38.487 -0.168 0.000 0.995 147 N HN 0.609 nan 8.380 nan 0.000 0.498 148 G N 0.277 108.738 108.800 -0.566 0.000 2.720 148 G HA2 -0.017 3.943 3.960 0.000 0.000 0.237 148 G HA3 -0.017 3.943 3.960 0.000 0.000 0.237 148 G C -0.229 174.115 174.900 -0.927 0.000 1.239 148 G CA 0.151 44.911 45.100 -0.566 0.000 0.847 148 G HN 0.309 nan 8.290 nan 0.000 0.593 149 H N -0.805 118.227 119.070 -0.064 0.000 2.812 149 H HA 0.722 5.278 4.556 0.000 0.000 0.355 149 H C -0.035 175.393 175.328 0.166 0.000 1.207 149 H CA -0.034 56.037 56.048 0.038 0.000 1.217 149 H CB 2.061 31.844 29.762 0.034 0.000 1.874 149 H HN 0.757 nan 8.280 nan 0.000 0.581 150 A N 1.243 124.291 122.820 0.380 0.000 2.475 150 A HA 0.543 4.863 4.320 0.000 0.000 0.301 150 A C -0.873 176.773 177.584 0.104 0.000 1.059 150 A CA -0.659 51.488 52.037 0.183 0.000 0.710 150 A CB 1.221 20.284 19.000 0.105 0.000 1.288 150 A HN 0.473 nan 8.150 nan 0.000 0.408 151 L N 1.050 122.295 121.223 0.037 0.000 2.421 151 L HA 0.290 4.630 4.340 0.000 0.000 0.263 151 L C 0.688 177.541 176.870 -0.028 0.000 1.122 151 L CA -0.900 53.949 54.840 0.015 0.000 0.804 151 L CB 0.674 42.738 42.059 0.008 0.000 1.150 151 L HN 0.870 nan 8.230 nan 0.000 0.457 152 N N 1.656 120.353 118.700 -0.006 0.000 2.301 152 N HA -0.088 4.652 4.740 0.000 0.000 0.267 152 N C -0.685 174.800 175.510 -0.041 0.000 1.304 152 N CA 0.546 53.598 53.050 0.003 0.000 0.851 152 N CB 0.344 38.868 38.487 0.061 0.000 1.070 152 N HN 0.433 nan 8.380 nan 0.000 0.483 153 Q N 1.062 120.808 119.800 -0.090 0.000 2.299 153 Q HA 0.409 4.749 4.340 0.000 0.000 0.246 153 Q C -0.673 175.256 176.000 -0.119 0.000 0.935 153 Q CA -0.610 55.072 55.803 -0.202 0.000 0.887 153 Q CB 1.412 29.880 28.738 -0.450 0.000 1.223 153 Q HN 0.301 nan 8.270 nan 0.000 0.439 154 V N 2.823 122.622 119.914 -0.192 0.000 2.513 154 V HA 0.350 4.470 4.120 0.000 0.000 0.299 154 V C -1.131 174.883 176.094 -0.134 0.000 1.035 154 V CA -0.702 61.580 62.300 -0.031 0.000 0.889 154 V CB 0.742 32.592 31.823 0.045 0.000 0.988 154 V HN 0.592 nan 8.190 nan 0.000 0.440 155 Y N 2.377 122.765 120.300 0.147 0.000 2.409 155 Y HA 0.567 5.117 4.550 0.000 0.000 0.339 155 Y C 0.235 176.156 175.900 0.036 0.000 1.033 155 Y CA -0.678 57.488 58.100 0.110 0.000 1.094 155 Y CB 1.515 40.078 38.460 0.171 0.000 1.210 155 Y HN 0.547 nan 8.280 nan 0.000 0.456 156 Q N 3.330 123.155 119.800 0.042 0.000 2.333 156 Q HA 0.558 4.898 4.340 0.000 0.000 0.265 156 Q C -1.545 174.422 176.000 -0.056 0.000 0.989 156 Q CA -0.447 55.205 55.803 -0.252 0.000 0.842 156 Q CB 0.808 29.344 28.738 -0.335 0.000 1.262 156 Q HN 0.748 nan 8.270 nan 0.000 0.451 157 I N 5.068 125.552 120.570 -0.143 0.000 2.330 157 I HA 0.297 4.467 4.170 0.000 0.000 0.286 157 I C -0.294 175.799 176.117 -0.039 0.000 1.025 157 I CA -0.302 60.951 61.300 -0.078 0.000 1.197 157 I CB 1.151 38.953 38.000 -0.329 0.000 1.358 157 I HN 0.579 nan 8.210 nan 0.000 0.467 158 M N 6.946 126.604 119.600 0.097 0.000 2.205 158 M HA 0.353 4.833 4.480 0.000 0.000 0.344 158 M C -1.298 175.081 176.300 0.132 0.000 1.085 158 M CA -0.730 54.608 55.300 0.064 0.000 1.001 158 M CB 1.385 33.980 32.600 -0.009 0.000 1.626 158 M HN 0.464 nan 8.290 nan 0.000 0.442 159 Y N 5.585 125.881 120.300 -0.007 0.000 2.436 159 Y HA 0.439 4.989 4.550 0.000 0.000 0.343 159 Y C -1.336 174.548 175.900 -0.027 0.000 1.008 159 Y CA -0.765 57.343 58.100 0.014 0.000 1.241 159 Y CB 0.579 39.062 38.460 0.038 0.000 1.153 159 Y HN 0.424 nan 8.280 nan 0.000 0.521 160 V N 10.415 130.237 119.914 -0.152 0.000 2.277 160 V HA 0.302 4.422 4.120 0.000 0.000 0.269 160 V C -2.134 173.685 176.094 -0.459 0.000 1.036 160 V CA -1.885 60.223 62.300 -0.320 0.000 0.821 160 V CB 0.657 32.363 31.823 -0.196 0.000 1.052 160 V HN 0.674 nan 8.190 nan 0.000 0.462 161 P HA 0.258 nan 4.420 nan 0.000 0.274 161 P C -2.682 174.475 177.300 -0.238 0.000 1.237 161 P CA -1.993 60.788 63.100 -0.533 0.000 0.793 161 P CB -0.219 31.163 31.700 -0.529 0.000 0.977 162 P HA 0.033 nan 4.420 nan 0.000 0.260 162 P C 1.017 178.254 177.300 -0.104 0.000 1.185 162 P CA 1.272 64.306 63.100 -0.111 0.000 0.763 162 P CB -0.340 31.300 31.700 -0.100 0.000 0.776 163 G N 2.181 110.924 108.800 -0.096 0.000 2.339 163 G HA2 -0.124 3.836 3.960 0.000 0.000 0.209 163 G HA3 -0.124 3.836 3.960 0.000 0.000 0.209 163 G C 0.372 175.222 174.900 -0.084 0.000 1.015 163 G CA -0.011 45.041 45.100 -0.079 0.000 0.635 163 G HN 0.831 nan 8.290 nan 0.000 0.499 164 A N 1.823 124.575 122.820 -0.114 0.000 2.386 164 A HA 0.642 4.962 4.320 0.000 0.000 0.248 164 A C -1.734 175.781 177.584 -0.115 0.000 1.082 164 A CA -0.357 51.609 52.037 -0.118 0.000 0.789 164 A CB -0.107 18.793 19.000 -0.167 0.000 1.025 164 A HN 0.275 nan 8.150 nan 0.000 0.490 165 P HA 0.216 nan 4.420 nan 0.000 0.270 165 P C -0.531 176.653 177.300 -0.195 0.000 1.242 165 P CA -0.003 63.034 63.100 -0.104 0.000 0.768 165 P CB 0.341 32.010 31.700 -0.050 0.000 0.820 166 V N 7.118 126.943 119.914 -0.148 0.000 2.572 166 V HA 0.118 4.239 4.120 0.000 0.000 0.291 166 V C -1.689 174.277 176.094 -0.213 0.000 1.039 166 V CA -1.367 60.836 62.300 -0.161 0.000 1.055 166 V CB 0.095 31.884 31.823 -0.057 0.000 0.969 166 V HN 0.540 nan 8.190 nan 0.000 0.482 167 P HA 0.097 nan 4.420 nan 0.000 0.265 167 P C 0.210 177.483 177.300 -0.046 0.000 1.193 167 P CA 0.232 63.064 63.100 -0.446 0.000 0.765 167 P CB 0.681 31.846 31.700 -0.892 0.000 0.823 168 E N 1.048 121.237 120.200 -0.018 0.000 2.389 168 E HA 0.060 4.410 4.350 0.000 0.000 0.199 168 E C 0.216 177.001 176.600 0.308 0.000 0.978 168 E CA 0.417 56.952 56.400 0.224 0.000 0.912 168 E CB 0.314 30.093 29.700 0.132 0.000 0.907 168 E HN 0.351 nan 8.360 nan 0.000 0.494 169 K N 0.255 120.680 120.400 0.041 0.000 2.435 169 K HA 0.103 4.423 4.320 0.000 0.000 0.251 169 K C 0.347 176.836 176.600 -0.185 0.000 0.954 169 K CA -0.682 55.668 56.287 0.105 0.000 0.820 169 K CB 0.997 33.537 32.500 0.068 0.000 1.292 169 K HN 0.081 nan 8.250 nan 0.000 0.436 170 W N 2.411 123.620 121.300 -0.151 0.000 2.387 170 W HA -0.122 4.538 4.660 0.000 0.000 0.272 170 W C -0.017 176.244 176.519 -0.430 0.000 1.224 170 W CA 1.538 58.682 57.345 -0.335 0.000 1.210 170 W CB -0.200 29.171 29.460 -0.148 0.000 1.125 170 W HN 0.571 nan 8.180 nan 0.000 0.572 171 D N 0.475 120.217 120.400 -1.097 0.000 2.571 171 D HA -0.002 4.638 4.640 0.000 0.000 0.239 171 D C 0.040 176.126 176.300 -0.357 0.000 1.267 171 D CA -0.280 53.075 54.000 -1.074 0.000 0.823 171 D CB -0.766 39.023 40.800 -1.685 0.000 1.056 171 D HN 0.058 nan 8.370 nan 0.000 0.494 172 D N 0.046 120.397 120.400 -0.083 0.000 2.414 172 D HA -0.060 4.580 4.640 0.000 0.000 0.259 172 D C 1.629 177.917 176.300 -0.020 0.000 1.269 172 D CA -0.576 53.401 54.000 -0.039 0.000 1.028 172 D CB -0.005 40.751 40.800 -0.073 0.000 1.093 172 D HN 0.133 nan 8.370 nan 0.000 0.545 173 Y N -2.129 118.153 120.300 -0.029 0.000 2.333 173 Y HA -0.114 4.436 4.550 0.000 0.000 0.290 173 Y C 2.199 178.068 175.900 -0.051 0.000 1.144 173 Y CA 1.565 59.649 58.100 -0.026 0.000 1.228 173 Y CB -1.715 36.721 38.460 -0.039 0.000 0.985 173 Y HN 0.394 nan 8.280 nan 0.000 0.542 174 T N -3.379 110.516 114.554 -1.098 0.000 2.849 174 T HA -0.265 4.085 4.350 0.000 0.000 0.270 174 T C 1.213 175.606 174.700 -0.512 0.000 1.066 174 T CA 1.301 62.870 62.100 -0.884 0.000 1.130 174 T CB -1.113 67.163 68.868 -0.986 0.000 0.864 174 T HN 0.620 nan 8.240 nan 0.000 0.481 175 W N 1.976 123.120 121.300 -0.260 0.000 2.721 175 W HA 0.186 4.846 4.660 0.000 0.000 0.245 175 W C 2.537 179.039 176.519 -0.029 0.000 1.276 175 W CA -0.142 57.122 57.345 -0.134 0.000 1.342 175 W CB -0.431 28.947 29.460 -0.137 0.000 1.135 175 W HN 0.336 nan 8.180 nan 0.000 0.654 176 Q N 0.017 119.895 119.800 0.130 0.000 2.248 176 Q HA -0.174 4.166 4.340 0.000 0.000 0.208 176 Q C 1.273 177.344 176.000 0.118 0.000 0.984 176 Q CA 2.010 57.888 55.803 0.125 0.000 0.875 176 Q CB -0.715 28.083 28.738 0.100 0.000 0.910 176 Q HN 0.305 nan 8.270 nan 0.000 0.433 177 T N -1.656 112.936 114.554 0.063 0.000 3.760 177 T HA -0.243 4.107 4.350 0.000 0.000 0.366 177 T C 0.990 175.726 174.700 0.061 0.000 0.761 177 T CA 0.502 62.631 62.100 0.050 0.000 1.887 177 T CB -2.325 66.605 68.868 0.102 0.000 1.811 177 T HN 0.537 nan 8.240 nan 0.000 0.749 178 S N -0.591 115.139 115.700 0.049 0.000 2.419 178 S HA -0.085 4.385 4.470 0.000 0.000 0.235 178 S C 1.802 176.424 174.600 0.036 0.000 1.019 178 S CA 1.087 59.315 58.200 0.047 0.000 0.982 178 S CB -0.083 63.141 63.200 0.039 0.000 0.789 178 S HN 0.719 nan 8.310 nan 0.000 0.490 179 S N 0.643 116.354 115.700 0.018 0.000 2.818 179 S HA 0.288 4.758 4.470 0.000 0.000 0.251 179 S C 0.088 174.687 174.600 -0.001 0.000 1.083 179 S CA -0.598 57.607 58.200 0.009 0.000 0.871 179 S CB -0.195 63.002 63.200 -0.006 0.000 0.831 179 S HN 0.419 nan 8.310 nan 0.000 0.470 180 N N 3.456 122.138 118.700 -0.030 0.000 2.395 180 N HA 0.184 4.924 4.740 0.000 0.000 0.246 180 N C -2.818 172.712 175.510 0.033 0.000 1.246 180 N CA -0.648 52.375 53.050 -0.045 0.000 0.879 180 N CB -0.154 38.275 38.487 -0.096 0.000 1.098 180 N HN 0.188 nan 8.380 nan 0.000 0.444 181 P HA 0.247 nan 4.420 nan 0.000 0.280 181 P C -0.772 176.588 177.300 0.100 0.000 1.244 181 P CA -0.217 62.956 63.100 0.122 0.000 0.784 181 P CB 0.900 32.703 31.700 0.172 0.000 0.913 182 S N 1.947 117.688 115.700 0.069 0.000 2.542 182 S HA 0.604 5.074 4.470 0.000 0.000 0.293 182 S C -0.184 174.378 174.600 -0.063 0.000 1.089 182 S CA -0.600 57.581 58.200 -0.032 0.000 0.961 182 S CB 0.835 63.951 63.200 -0.141 0.000 1.062 182 S HN 0.267 nan 8.310 nan 0.000 0.483 183 I N 2.446 122.916 120.570 -0.166 0.000 2.354 183 I HA 0.377 4.547 4.170 0.000 0.000 0.292 183 I C -1.258 174.734 176.117 -0.209 0.000 0.989 183 I CA -0.410 60.830 61.300 -0.100 0.000 1.188 183 I CB 0.938 38.854 38.000 -0.139 0.000 1.342 183 I HN 0.485 nan 8.210 nan 0.000 0.457 184 F N 6.536 126.543 119.950 0.095 0.000 2.350 184 F HA 0.271 4.798 4.527 0.000 0.000 0.365 184 F C -0.134 175.750 175.800 0.141 0.000 1.122 184 F CA -0.466 57.601 58.000 0.112 0.000 1.139 184 F CB 0.499 39.542 39.000 0.072 0.000 1.220 184 F HN 0.342 nan 8.300 nan 0.000 0.499 185 Y N 2.806 123.221 120.300 0.192 0.000 2.330 185 Y HA 0.455 5.005 4.550 0.000 0.000 0.336 185 Y C -0.117 175.939 175.900 0.260 0.000 1.036 185 Y CA -0.835 57.365 58.100 0.167 0.000 1.125 185 Y CB 1.121 39.620 38.460 0.065 0.000 1.194 185 Y HN 0.447 nan 8.280 nan 0.000 0.469 186 T N 7.301 121.418 114.554 -0.729 0.000 2.744 186 T HA 0.110 4.460 4.350 0.000 0.000 0.291 186 T C -0.991 173.279 174.700 -0.717 0.000 0.957 186 T CA -0.201 61.616 62.100 -0.472 0.000 1.002 186 T CB -0.171 68.556 68.868 -0.235 0.000 0.919 186 T HN 0.563 nan 8.240 nan 0.000 0.468 187 Y N 2.426 122.584 120.300 -0.237 0.000 2.811 187 Y HA 0.246 4.796 4.550 0.000 0.000 0.334 187 Y C 1.478 177.366 175.900 -0.018 0.000 1.247 187 Y CA 1.691 59.810 58.100 0.031 0.000 1.526 187 Y CB 0.006 38.593 38.460 0.212 0.000 1.284 187 Y HN 0.975 nan 8.280 nan 0.000 0.586 188 G N 2.724 111.182 108.800 -0.569 0.000 2.199 188 G HA2 -0.291 3.669 3.960 0.000 0.000 0.254 188 G HA3 -0.291 3.669 3.960 0.000 0.000 0.254 188 G C 0.264 175.083 174.900 -0.135 0.000 0.982 188 G CA 0.422 45.331 45.100 -0.319 0.000 0.632 188 G HN 1.083 nan 8.290 nan 0.000 0.529 189 T N -1.325 113.161 114.554 -0.114 0.000 2.862 189 T HA 0.785 5.136 4.350 0.000 0.000 0.276 189 T C 0.887 175.652 174.700 0.109 0.000 0.974 189 T CA 0.466 62.551 62.100 -0.026 0.000 0.966 189 T CB 1.678 70.502 68.868 -0.073 0.000 1.072 189 T HN 1.841 nan 8.240 nan 0.000 0.538 190 A N 2.378 125.253 122.820 0.092 0.000 2.584 190 A HA 0.377 4.697 4.320 0.000 0.000 0.239 190 A C -1.941 175.751 177.584 0.180 0.000 1.043 190 A CA -0.889 51.205 52.037 0.096 0.000 0.756 190 A CB -1.285 17.754 19.000 0.065 0.000 0.963 190 A HN 0.752 nan 8.150 nan 0.000 0.511 191 P HA 0.133 nan 4.420 nan 0.000 0.261 191 P C 0.220 177.555 177.300 0.058 0.000 1.165 191 P CA 0.892 63.980 63.100 -0.020 0.000 0.759 191 P CB 0.157 31.808 31.700 -0.081 0.000 0.772 192 A N 4.230 127.067 122.820 0.029 0.000 2.466 192 A HA 0.328 4.648 4.320 0.000 0.000 0.238 192 A C 0.520 178.266 177.584 0.270 0.000 1.074 192 A CA 0.287 52.433 52.037 0.183 0.000 0.774 192 A CB -0.104 18.964 19.000 0.113 0.000 1.015 192 A HN 0.675 nan 8.150 nan 0.000 0.498 193 R N 0.524 121.170 120.500 0.243 0.000 2.536 193 R HA 0.538 4.878 4.340 0.000 0.000 0.269 193 R C -1.680 174.731 176.300 0.186 0.000 1.113 193 R CA -0.502 55.722 56.100 0.207 0.000 0.948 193 R CB 1.046 31.406 30.300 0.098 0.000 1.237 193 R HN 0.983 nan 8.270 nan 0.000 0.441 194 I N -0.720 119.968 120.570 0.197 0.000 3.074 194 I HA 0.652 4.822 4.170 0.000 0.000 0.310 194 I C -0.863 175.315 176.117 0.100 0.000 1.153 194 I CA -0.607 60.781 61.300 0.146 0.000 0.993 194 I CB 2.593 40.691 38.000 0.164 0.000 1.237 194 I HN 0.347 nan 8.210 nan 0.000 0.443 195 S N 1.417 117.169 115.700 0.087 0.000 2.578 195 S HA 0.851 5.321 4.470 0.000 0.000 0.301 195 S C -0.828 173.816 174.600 0.073 0.000 1.091 195 S CA -0.646 57.599 58.200 0.075 0.000 1.032 195 S CB 2.049 65.298 63.200 0.082 0.000 1.064 195 S HN 0.537 nan 8.310 nan 0.000 0.508 196 V N 3.803 123.758 119.914 0.068 0.000 2.735 196 V HA 0.523 4.643 4.120 0.000 0.000 0.310 196 V C -2.216 173.928 176.094 0.082 0.000 1.061 196 V CA -2.044 60.288 62.300 0.054 0.000 0.913 196 V CB 2.289 34.110 31.823 -0.003 0.000 1.005 196 V HN 0.658 nan 8.190 nan 0.000 0.428 197 P HA 0.101 nan 4.420 nan 0.000 0.277 197 P C -0.993 176.354 177.300 0.079 0.000 1.276 197 P CA -0.296 62.863 63.100 0.098 0.000 0.788 197 P CB 0.323 32.069 31.700 0.076 0.000 1.114 198 Y N 1.235 121.529 120.300 -0.010 0.000 2.713 198 Y HA 0.166 4.716 4.550 0.000 0.000 0.341 198 Y C 0.890 176.739 175.900 -0.085 0.000 1.167 198 Y CA -0.087 57.938 58.100 -0.125 0.000 1.503 198 Y CB -0.321 38.016 38.460 -0.206 0.000 1.199 198 Y HN 0.088 nan 8.280 nan 0.000 0.525 199 V N 3.699 123.233 119.914 -0.633 0.000 3.376 199 V HA 0.477 4.597 4.120 0.000 0.000 0.313 199 V C 1.005 176.835 176.094 -0.440 0.000 1.393 199 V CA 0.092 62.152 62.300 -0.401 0.000 1.125 199 V CB -0.654 31.101 31.823 -0.112 0.000 1.037 199 V HN 0.903 nan 8.190 nan 0.000 0.440 200 G N 1.299 109.484 108.800 -1.024 0.000 2.491 200 G HA2 0.341 4.301 3.960 0.000 0.000 0.238 200 G HA3 0.341 4.301 3.960 0.000 0.000 0.238 200 G C 0.784 175.586 174.900 -0.164 0.000 1.277 200 G CA 0.095 44.971 45.100 -0.374 0.000 0.851 200 G HN 0.738 nan 8.290 nan 0.000 0.573 201 I N -0.702 119.870 120.570 0.003 0.000 3.444 201 I HA 0.158 4.328 4.170 0.000 0.000 0.287 201 I C 0.738 176.862 176.117 0.012 0.000 1.302 201 I CA 0.027 61.324 61.300 -0.004 0.000 1.368 201 I CB -0.182 37.808 38.000 -0.015 0.000 1.048 201 I HN 0.135 nan 8.210 nan 0.000 0.487 202 S N 1.049 116.779 115.700 0.050 0.000 2.767 202 S HA 0.322 4.792 4.470 0.000 0.000 0.300 202 S C 0.506 175.148 174.600 0.070 0.000 1.123 202 S CA -0.587 57.636 58.200 0.038 0.000 0.992 202 S CB 1.542 64.760 63.200 0.031 0.000 1.138 202 S HN 0.285 nan 8.310 nan 0.000 0.550 203 N N 0.645 119.312 118.700 -0.054 0.000 2.494 203 N HA 0.332 5.072 4.740 0.000 0.000 0.182 203 N C -0.143 175.171 175.510 -0.326 0.000 1.076 203 N CA 0.384 53.348 53.050 -0.144 0.000 0.908 203 N CB 0.185 38.541 38.487 -0.219 0.000 0.967 203 N HN 0.553 nan 8.380 nan 0.000 0.449 204 A N -0.585 122.085 122.820 -0.249 0.000 2.594 204 A HA 0.499 4.819 4.320 0.000 0.000 0.295 204 A C -1.589 176.024 177.584 0.048 0.000 1.071 204 A CA -0.741 51.119 52.037 -0.295 0.000 0.685 204 A CB 0.573 19.330 19.000 -0.405 0.000 1.285 204 A HN 0.029 nan 8.150 nan 0.000 0.405 205 Y N 0.992 121.457 120.300 0.274 0.000 2.511 205 Y HA 0.322 4.872 4.550 0.000 0.000 0.332 205 Y C 1.097 177.191 175.900 0.323 0.000 1.177 205 Y CA 0.168 58.460 58.100 0.319 0.000 1.422 205 Y CB 0.784 39.449 38.460 0.341 0.000 1.271 205 Y HN 0.476 nan 8.280 nan 0.000 0.550 206 S N 3.057 119.062 115.700 0.509 0.000 2.430 206 S HA 0.153 4.623 4.470 0.000 0.000 0.289 206 S C 0.579 175.434 174.600 0.424 0.000 1.143 206 S CA -0.640 57.843 58.200 0.472 0.000 1.067 206 S CB -0.022 63.427 63.200 0.414 0.000 0.964 206 S HN 0.738 nan 8.310 nan 0.000 0.485 207 H N 1.765 121.011 119.070 0.292 0.000 2.529 207 H HA 0.159 4.715 4.556 0.000 0.000 0.277 207 H C -0.635 174.472 175.328 -0.368 0.000 0.999 207 H CA 0.478 56.579 56.048 0.088 0.000 1.256 207 H CB 0.287 30.172 29.762 0.204 0.000 1.402 207 H HN 0.411 nan 8.280 nan 0.000 0.566 208 F N -0.099 119.970 119.950 0.199 0.000 2.574 208 F HA 0.195 4.722 4.527 0.000 0.000 0.313 208 F C -1.070 174.808 175.800 0.130 0.000 1.130 208 F CA -1.196 56.867 58.000 0.106 0.000 0.936 208 F CB 1.592 40.614 39.000 0.036 0.000 1.219 208 F HN -0.095 nan 8.300 nan 0.000 0.445 209 Y N 3.046 123.383 120.300 0.061 0.000 2.526 209 Y HA 0.359 4.909 4.550 0.000 0.000 0.328 209 Y C -0.495 175.327 175.900 -0.131 0.000 0.995 209 Y CA -1.403 56.695 58.100 -0.003 0.000 1.304 209 Y CB 0.764 39.194 38.460 -0.050 0.000 1.096 209 Y HN 0.568 nan 8.280 nan 0.000 0.499 210 D N 4.139 124.307 120.400 -0.387 0.000 2.600 210 D HA 0.457 5.097 4.640 0.000 0.000 0.226 210 D C 0.166 176.119 176.300 -0.578 0.000 1.119 210 D CA 1.006 54.764 54.000 -0.402 0.000 1.051 210 D CB -0.322 40.418 40.800 -0.101 0.000 1.106 210 D HN 0.866 nan 8.370 nan 0.000 0.491 211 G N 0.334 108.563 108.800 -0.952 0.000 2.427 211 G HA2 0.439 4.399 3.960 0.000 0.000 0.306 211 G HA3 0.439 4.399 3.960 0.000 0.000 0.306 211 G C -1.521 173.038 174.900 -0.569 0.000 1.280 211 G CA -0.816 43.877 45.100 -0.677 0.000 0.837 211 G HN 0.133 nan 8.290 nan 0.000 0.482 212 F N -0.276 119.711 119.950 0.063 0.000 2.611 212 F HA 0.551 5.078 4.527 0.000 0.000 0.324 212 F C 1.491 177.443 175.800 0.252 0.000 1.061 212 F CA -0.038 58.075 58.000 0.188 0.000 0.954 212 F CB 2.538 41.613 39.000 0.125 0.000 1.301 212 F HN 0.478 nan 8.300 nan 0.000 0.482 213 S N -0.823 115.086 115.700 0.348 0.000 2.528 213 S HA 0.245 4.715 4.470 0.000 0.000 0.219 213 S C 0.131 174.827 174.600 0.160 0.000 0.985 213 S CA 0.096 58.410 58.200 0.191 0.000 0.914 213 S CB -0.283 62.964 63.200 0.077 0.000 0.776 213 S HN 0.521 nan 8.310 nan 0.000 0.526 214 K N 1.244 121.757 120.400 0.188 0.000 2.378 214 K HA 0.566 4.886 4.320 0.000 0.000 0.252 214 K C -1.519 175.115 176.600 0.057 0.000 0.931 214 K CA -0.778 55.567 56.287 0.098 0.000 0.794 214 K CB 2.617 35.152 32.500 0.059 0.000 1.181 214 K HN -0.040 nan 8.250 nan 0.000 0.425 215 V N 3.987 123.918 119.914 0.027 0.000 2.408 215 V HA 0.182 4.302 4.120 0.000 0.000 0.267 215 V C -2.061 174.009 176.094 -0.041 0.000 1.047 215 V CA -1.736 60.556 62.300 -0.015 0.000 0.937 215 V CB 0.332 32.154 31.823 -0.000 0.000 0.999 215 V HN 0.644 nan 8.190 nan 0.000 0.472 216 P HA 0.338 nan 4.420 nan 0.000 0.276 216 P C -0.689 176.581 177.300 -0.049 0.000 1.243 216 P CA -0.122 62.936 63.100 -0.069 0.000 0.768 216 P CB 0.701 32.341 31.700 -0.100 0.000 0.856 217 L N 3.337 124.541 121.223 -0.033 0.000 2.325 217 L HA 0.318 4.658 4.340 0.000 0.000 0.279 217 L C 1.858 178.714 176.870 -0.024 0.000 1.054 217 L CA -0.714 54.111 54.840 -0.025 0.000 0.804 217 L CB 1.108 43.157 42.059 -0.016 0.000 1.200 217 L HN 0.338 nan 8.230 nan 0.000 0.436 218 K N 0.669 121.056 120.400 -0.021 0.000 2.113 218 K HA -0.215 4.105 4.320 0.000 0.000 0.208 218 K C 0.757 177.348 176.600 -0.015 0.000 1.047 218 K CA 1.718 57.994 56.287 -0.019 0.000 0.928 218 K CB 0.035 32.526 32.500 -0.016 0.000 0.716 218 K HN 0.552 nan 8.250 nan 0.000 0.446 219 D N 0.411 120.803 120.400 -0.013 0.000 2.344 219 D HA -0.035 4.605 4.640 0.000 0.000 0.242 219 D C -0.326 175.968 176.300 -0.010 0.000 1.159 219 D CA 0.144 54.138 54.000 -0.010 0.000 0.859 219 D CB 0.190 40.985 40.800 -0.008 0.000 0.925 219 D HN 0.167 nan 8.370 nan 0.000 0.510 220 Q N -0.492 119.300 119.800 -0.012 0.000 2.456 220 Q HA 0.340 4.680 4.340 0.000 0.000 0.284 220 Q C -0.811 175.181 176.000 -0.013 0.000 1.061 220 Q CA -0.894 54.902 55.803 -0.011 0.000 0.799 220 Q CB 1.455 30.186 28.738 -0.012 0.000 1.445 220 Q HN 0.106 nan 8.270 nan 0.000 0.411 221 S N 0.888 116.582 115.700 -0.011 0.000 2.579 221 S HA 0.305 4.775 4.470 0.000 0.000 0.275 221 S C 1.120 175.711 174.600 -0.014 0.000 1.345 221 S CA 0.157 58.351 58.200 -0.011 0.000 1.031 221 S CB 1.179 64.374 63.200 -0.008 0.000 0.892 221 S HN 0.806 nan 8.310 nan 0.000 0.529 222 A N 2.940 125.750 122.820 -0.015 0.000 1.940 222 A HA 0.064 4.384 4.320 0.000 0.000 0.219 222 A C 2.428 180.004 177.584 -0.014 0.000 1.176 222 A CA 1.957 53.982 52.037 -0.019 0.000 0.631 222 A CB -1.671 17.319 19.000 -0.018 0.000 0.814 222 A HN 1.426 nan 8.150 nan 0.000 0.446 223 A N -0.841 121.974 122.820 -0.007 0.000 1.902 223 A HA -0.020 4.300 4.320 0.000 0.000 0.217 223 A C 1.967 179.550 177.584 -0.001 0.000 1.181 223 A CA 1.695 53.731 52.037 -0.002 0.000 0.623 223 A CB -0.482 18.518 19.000 -0.000 0.000 0.818 223 A HN 0.402 nan 8.150 nan 0.000 0.443 224 L N -0.471 120.750 121.223 -0.005 0.000 2.201 224 L HA -0.013 4.327 4.340 0.000 0.000 0.212 224 L C 2.317 179.184 176.870 -0.005 0.000 1.105 224 L CA 1.724 56.562 54.840 -0.004 0.000 0.775 224 L CB -1.077 40.979 42.059 -0.005 0.000 0.913 224 L HN 0.408 nan 8.230 nan 0.000 0.440 225 G N -2.177 106.615 108.800 -0.013 0.000 3.189 225 G HA2 -0.036 3.924 3.960 0.000 0.000 0.225 225 G HA3 -0.036 3.924 3.960 0.000 0.000 0.225 225 G C 0.131 175.017 174.900 -0.023 0.000 1.159 225 G CA -0.207 44.881 45.100 -0.020 0.000 0.763 225 G HN 0.205 nan 8.290 nan 0.000 0.549 226 D N 0.965 121.362 120.400 -0.005 0.000 2.264 226 D HA 0.562 5.202 4.640 0.000 0.000 0.249 226 D C 0.230 176.567 176.300 0.062 0.000 1.070 226 D CA 0.065 54.072 54.000 0.012 0.000 0.912 226 D CB 1.593 42.403 40.800 0.017 0.000 1.193 226 D HN 0.217 nan 8.370 nan 0.000 0.427 227 S N 1.295 117.077 115.700 0.136 0.000 2.615 227 S HA 0.464 4.934 4.470 0.000 0.000 0.269 227 S C -0.786 174.004 174.600 0.318 0.000 1.161 227 S CA -1.033 57.288 58.200 0.202 0.000 0.817 227 S CB 0.382 63.719 63.200 0.228 0.000 1.131 227 S HN 0.347 nan 8.310 nan 0.000 0.467 228 L N 2.075 123.422 121.223 0.206 0.000 2.380 228 L HA 0.329 4.669 4.340 0.000 0.000 0.273 228 L C -0.172 176.744 176.870 0.078 0.000 1.138 228 L CA -0.713 54.224 54.840 0.161 0.000 0.832 228 L CB 0.229 42.319 42.059 0.050 0.000 1.124 228 L HN 0.808 nan 8.230 nan 0.000 0.454 229 Y N 2.333 122.555 120.300 -0.130 0.000 2.544 229 Y HA 0.285 4.835 4.550 0.000 0.000 0.330 229 Y C 1.111 176.797 175.900 -0.357 0.000 1.136 229 Y CA 0.662 58.411 58.100 -0.585 0.000 1.417 229 Y CB 0.611 38.864 38.460 -0.344 0.000 1.229 229 Y HN 0.781 nan 8.280 nan 0.000 0.532 230 G N 3.276 111.458 108.800 -1.030 0.000 2.176 230 G HA2 -0.152 3.808 3.960 0.000 0.000 0.253 230 G HA3 -0.152 3.808 3.960 0.000 0.000 0.253 230 G C -0.094 174.706 174.900 -0.166 0.000 0.979 230 G CA 0.024 44.718 45.100 -0.677 0.000 0.641 230 G HN 1.299 nan 8.290 nan 0.000 0.530 231 A N -0.445 122.305 122.820 -0.116 0.000 2.324 231 A HA 1.104 5.424 4.320 0.000 0.000 0.330 231 A C 0.258 177.782 177.584 -0.101 0.000 1.165 231 A CA 0.553 52.535 52.037 -0.090 0.000 0.813 231 A CB 1.684 20.629 19.000 -0.092 0.000 1.197 231 A HN 2.191 nan 8.150 nan 0.000 0.484 232 A N 0.504 123.178 122.820 -0.244 0.000 2.604 232 A HA 0.612 4.932 4.320 0.000 0.000 0.295 232 A C 0.603 178.003 177.584 -0.307 0.000 1.067 232 A CA 0.207 52.038 52.037 -0.342 0.000 0.683 232 A CB 0.319 18.865 19.000 -0.757 0.000 1.281 232 A HN 1.903 nan 8.150 nan 0.000 0.407 233 S N 0.743 116.286 115.700 -0.260 0.000 2.595 233 S HA -0.049 4.421 4.470 0.000 0.000 0.235 233 S C 1.493 175.902 174.600 -0.318 0.000 0.974 233 S CA 0.987 59.020 58.200 -0.278 0.000 0.942 233 S CB -0.854 62.221 63.200 -0.209 0.000 0.766 233 S HN 0.629 nan 8.310 nan 0.000 0.536 234 L N 2.210 123.255 121.223 -0.297 0.000 2.103 234 L HA -0.202 4.138 4.340 0.000 0.000 0.215 234 L C 2.126 178.867 176.870 -0.214 0.000 1.080 234 L CA 1.745 56.466 54.840 -0.198 0.000 0.764 234 L CB -0.636 41.317 42.059 -0.177 0.000 0.890 234 L HN 0.667 nan 8.230 nan 0.000 0.435 235 N N -1.922 116.521 118.700 -0.428 0.000 2.234 235 N HA -0.012 4.728 4.740 0.000 0.000 0.227 235 N C -0.288 174.404 175.510 -1.363 0.000 1.151 235 N CA -0.173 52.385 53.050 -0.819 0.000 0.865 235 N CB 0.041 38.345 38.487 -0.304 0.000 1.066 235 N HN 0.124 nan 8.380 nan 0.000 0.515 236 D N 0.351 120.135 120.400 -1.026 0.000 2.347 236 D HA 0.173 4.813 4.640 0.000 0.000 0.235 236 D C -0.505 175.278 176.300 -0.860 0.000 1.149 236 D CA -0.575 52.965 54.000 -0.767 0.000 0.850 236 D CB 0.283 40.836 40.800 -0.412 0.000 1.061 236 D HN 0.019 nan 8.370 nan 0.000 0.487 237 F N 2.405 122.289 119.950 -0.110 0.000 2.661 237 F HA 0.427 4.954 4.527 0.000 0.000 0.306 237 F C 1.605 177.440 175.800 0.058 0.000 1.094 237 F CA 0.212 58.190 58.000 -0.036 0.000 1.254 237 F CB 0.213 39.159 39.000 -0.090 0.000 1.040 237 F HN 0.615 nan 8.300 nan 0.000 0.562 238 G N 1.574 110.412 108.800 0.063 0.000 2.615 238 G HA2 -0.143 3.817 3.960 0.000 0.000 0.218 238 G HA3 -0.143 3.817 3.960 0.000 0.000 0.218 238 G C -0.817 174.117 174.900 0.058 0.000 1.339 238 G CA -0.456 44.679 45.100 0.057 0.000 0.884 238 G HN 0.444 nan 8.290 nan 0.000 0.559 239 I N -2.679 117.949 120.570 0.096 0.000 2.934 239 I HA 0.845 5.015 4.170 0.000 0.000 0.306 239 I C -0.162 176.095 176.117 0.234 0.000 1.110 239 I CA -1.463 59.884 61.300 0.078 0.000 1.019 239 I CB 2.014 40.033 38.000 0.033 0.000 1.227 239 I HN 0.657 nan 8.210 nan 0.000 0.434 240 L N 3.655 125.045 121.223 0.279 0.000 2.295 240 L HA 0.820 5.160 4.340 0.000 0.000 0.285 240 L C 0.001 177.046 176.870 0.292 0.000 1.035 240 L CA -0.801 54.241 54.840 0.337 0.000 0.806 240 L CB 1.602 43.933 42.059 0.453 0.000 1.214 240 L HN 0.902 nan 8.230 nan 0.000 0.426 241 A N 4.149 127.112 122.820 0.238 0.000 2.303 241 A HA 0.763 5.083 4.320 0.000 0.000 0.320 241 A C -0.745 177.124 177.584 0.474 0.000 1.192 241 A CA -0.456 51.768 52.037 0.311 0.000 0.821 241 A CB 1.374 20.407 19.000 0.057 0.000 1.188 241 A HN 0.418 nan 8.150 nan 0.000 0.492 242 V N 3.541 123.777 119.914 0.537 0.000 2.656 242 V HA 0.740 4.860 4.120 0.000 0.000 0.307 242 V C -0.019 176.296 176.094 0.367 0.000 1.051 242 V CA -0.651 61.892 62.300 0.405 0.000 0.893 242 V CB 1.739 33.714 31.823 0.253 0.000 0.999 242 V HN 1.123 nan 8.190 nan 0.000 0.426 243 R N 2.488 123.048 120.500 0.099 0.000 2.808 243 R HA 0.833 5.173 4.340 0.000 0.000 0.272 243 R C -1.809 174.441 176.300 -0.083 0.000 0.995 243 R CA -0.856 55.202 56.100 -0.071 0.000 0.917 243 R CB 1.963 31.928 30.300 -0.558 0.000 1.217 243 R HN 0.303 nan 8.270 nan 0.000 0.471 244 V N 2.845 122.658 119.914 -0.168 0.000 2.455 244 V HA 0.032 4.152 4.120 0.000 0.000 0.273 244 V C 1.278 177.220 176.094 -0.254 0.000 1.045 244 V CA -0.264 61.822 62.300 -0.357 0.000 0.976 244 V CB 1.412 32.974 31.823 -0.434 0.000 0.993 244 V HN 0.733 nan 8.190 nan 0.000 0.475 245 V N 4.353 124.163 119.914 -0.173 0.000 2.548 245 V HA -0.097 4.023 4.120 0.000 0.000 0.249 245 V C 1.039 177.146 176.094 0.022 0.000 1.055 245 V CA 0.788 63.087 62.300 -0.002 0.000 1.065 245 V CB -0.706 31.161 31.823 0.073 0.000 0.681 245 V HN 0.964 nan 8.190 nan 0.000 0.462 246 N N 1.470 120.098 118.700 -0.121 0.000 2.356 246 N HA 0.009 4.749 4.740 0.000 0.000 0.252 246 N C -0.213 175.190 175.510 -0.178 0.000 1.241 246 N CA 0.270 53.249 53.050 -0.118 0.000 0.861 246 N CB -0.072 38.312 38.487 -0.171 0.000 1.075 246 N HN 0.267 nan 8.380 nan 0.000 0.461 247 D N 0.758 121.131 120.400 -0.045 0.000 2.346 247 D HA -0.025 4.615 4.640 0.000 0.000 0.236 247 D C 0.111 176.299 176.300 -0.187 0.000 1.259 247 D CA 0.266 54.236 54.000 -0.050 0.000 0.898 247 D CB 0.164 41.034 40.800 0.118 0.000 1.178 247 D HN 0.449 nan 8.370 nan 0.000 0.457 248 H N 0.082 119.045 119.070 -0.177 0.000 3.038 248 H HA 0.062 4.619 4.556 0.000 0.000 0.338 248 H C 0.331 175.600 175.328 -0.098 0.000 1.041 248 H CA 0.621 56.566 56.048 -0.171 0.000 1.394 248 H CB 0.226 29.923 29.762 -0.109 0.000 1.357 248 H HN 0.217 nan 8.280 nan 0.000 0.600 249 N N 2.293 121.003 118.700 0.016 0.000 2.272 249 N HA 0.258 4.998 4.740 0.000 0.000 0.305 249 N C -1.975 173.549 175.510 0.023 0.000 1.103 249 N CA -2.028 51.028 53.050 0.010 0.000 0.791 249 N CB 1.679 40.153 38.487 -0.022 0.000 1.356 249 N HN 0.170 nan 8.380 nan 0.000 0.486 250 P HA -0.021 nan 4.420 nan 0.000 0.218 250 P C -0.456 176.846 177.300 0.002 0.000 1.149 250 P CA 1.121 64.225 63.100 0.006 0.000 0.817 250 P CB 0.024 31.723 31.700 -0.002 0.000 0.785 251 T N 1.245 115.808 114.554 0.014 0.000 2.767 251 T HA 0.206 4.556 4.350 0.000 0.000 0.288 251 T C 0.044 174.792 174.700 0.081 0.000 0.963 251 T CA -0.617 61.503 62.100 0.032 0.000 1.019 251 T CB 1.205 70.093 68.868 0.033 0.000 0.923 251 T HN -0.058 nan 8.240 nan 0.000 0.468 252 K N 3.082 123.522 120.400 0.067 0.000 2.368 252 K HA 0.336 4.656 4.320 0.000 0.000 0.282 252 K C -0.892 175.741 176.600 0.056 0.000 1.035 252 K CA -0.291 56.020 56.287 0.040 0.000 0.973 252 K CB 0.351 32.864 32.500 0.022 0.000 0.957 252 K HN 0.328 nan 8.250 nan 0.000 0.474 253 V N 3.767 123.652 119.914 -0.048 0.000 2.495 253 V HA 0.256 4.376 4.120 0.000 0.000 0.298 253 V C -0.284 175.737 176.094 -0.123 0.000 1.031 253 V CA -0.764 61.447 62.300 -0.148 0.000 0.871 253 V CB 2.000 33.655 31.823 -0.281 0.000 0.988 253 V HN 0.865 nan 8.190 nan 0.000 0.432 254 T N 3.284 117.776 114.554 -0.103 0.000 2.859 254 T HA 0.628 4.978 4.350 0.000 0.000 0.281 254 T C -0.255 174.420 174.700 -0.041 0.000 1.005 254 T CA -0.391 61.675 62.100 -0.057 0.000 1.025 254 T CB 1.492 70.342 68.868 -0.030 0.000 0.977 254 T HN 0.688 nan 8.240 nan 0.000 0.458 255 S N 1.909 117.619 115.700 0.016 0.000 2.570 255 S HA 0.604 5.074 4.470 0.000 0.000 0.286 255 S C -0.859 173.769 174.600 0.047 0.000 1.099 255 S CA -1.035 57.205 58.200 0.067 0.000 0.913 255 S CB 1.838 65.179 63.200 0.235 0.000 1.085 255 S HN 0.511 nan 8.310 nan 0.000 0.480 256 K N 1.151 121.563 120.400 0.019 0.000 2.345 256 K HA 0.578 4.898 4.320 0.000 0.000 0.255 256 K C -1.533 175.030 176.600 -0.061 0.000 0.934 256 K CA -0.579 55.697 56.287 -0.019 0.000 0.801 256 K CB 1.553 34.039 32.500 -0.023 0.000 1.137 256 K HN 0.355 nan 8.250 nan 0.000 0.424 257 I N 3.162 123.686 120.570 -0.077 0.000 2.354 257 I HA 0.282 4.452 4.170 0.000 0.000 0.286 257 I C -0.176 175.873 176.117 -0.114 0.000 1.007 257 I CA -0.320 60.922 61.300 -0.096 0.000 1.167 257 I CB 1.268 39.230 38.000 -0.062 0.000 1.320 257 I HN 0.286 nan 8.210 nan 0.000 0.458 258 R N 4.680 125.117 120.500 -0.105 0.000 2.254 258 R HA 0.629 4.969 4.340 0.000 0.000 0.318 258 R C -0.959 175.151 176.300 -0.317 0.000 1.031 258 R CA -0.661 55.305 56.100 -0.223 0.000 0.905 258 R CB 1.449 31.686 30.300 -0.105 0.000 1.050 258 R HN 0.323 nan 8.270 nan 0.000 0.456 259 V N 5.001 124.570 119.914 -0.575 0.000 2.370 259 V HA 0.271 4.391 4.120 0.000 0.000 0.279 259 V C -0.845 174.756 176.094 -0.821 0.000 1.029 259 V CA -0.636 61.280 62.300 -0.640 0.000 0.870 259 V CB 0.766 32.231 31.823 -0.597 0.000 0.984 259 V HN 0.584 nan 8.190 nan 0.000 0.451 260 Y N 4.661 124.718 120.300 -0.406 0.000 2.352 260 Y HA 0.614 5.164 4.550 0.000 0.000 0.339 260 Y C -0.061 175.683 175.900 -0.260 0.000 0.992 260 Y CA -0.653 57.280 58.100 -0.278 0.000 1.100 260 Y CB 1.755 40.076 38.460 -0.231 0.000 1.192 260 Y HN 0.488 nan 8.280 nan 0.000 0.458 261 L N 4.816 125.991 121.223 -0.080 0.000 2.313 261 L HA 0.555 4.895 4.340 0.000 0.000 0.283 261 L C -0.868 175.953 176.870 -0.082 0.000 1.013 261 L CA -0.738 54.053 54.840 -0.081 0.000 0.816 261 L CB 1.082 43.108 42.059 -0.055 0.000 1.236 261 L HN 0.627 nan 8.230 nan 0.000 0.419 262 K N 7.048 127.389 120.400 -0.098 0.000 2.358 262 K HA 0.558 4.878 4.320 0.000 0.000 0.260 262 K C -2.650 173.833 176.600 -0.196 0.000 0.956 262 K CA -1.869 54.343 56.287 -0.125 0.000 0.834 262 K CB 1.827 34.271 32.500 -0.094 0.000 1.102 262 K HN 0.227 nan 8.250 nan 0.000 0.431 263 P HA 0.124 nan 4.420 nan 0.000 0.286 263 P C -1.501 175.636 177.300 -0.272 0.000 1.321 263 P CA -0.258 62.473 63.100 -0.615 0.000 0.790 263 P CB 0.526 31.416 31.700 -1.351 0.000 0.897 264 K N 1.603 121.921 120.400 -0.136 0.000 2.258 264 K HA 0.450 4.770 4.320 0.000 0.000 0.236 264 K C -0.450 176.082 176.600 -0.114 0.000 1.008 264 K CA -0.953 55.211 56.287 -0.205 0.000 0.869 264 K CB 0.547 32.800 32.500 -0.412 0.000 1.171 264 K HN 0.376 nan 8.250 nan 0.000 0.447 265 H N -0.799 118.307 119.070 0.061 0.000 2.677 265 H HA -0.175 4.381 4.556 0.000 0.000 0.321 265 H C -0.680 174.685 175.328 0.062 0.000 1.171 265 H CA 0.343 56.424 56.048 0.055 0.000 1.139 265 H CB -1.407 28.394 29.762 0.065 0.000 1.515 265 H HN 0.530 nan 8.280 nan 0.000 0.423 266 I N 0.971 121.605 120.570 0.107 0.000 2.385 266 I HA 0.357 4.527 4.170 0.000 0.000 0.294 266 I C 0.178 176.256 176.117 -0.065 0.000 0.988 266 I CA -0.594 60.742 61.300 0.058 0.000 1.265 266 I CB 0.554 38.529 38.000 -0.043 0.000 1.388 266 I HN 0.235 nan 8.210 nan 0.000 0.480 267 R N 6.186 126.603 120.500 -0.138 0.000 2.711 267 R HA 0.744 5.084 4.340 0.000 0.000 0.284 267 R C -1.342 174.640 176.300 -0.530 0.000 0.968 267 R CA -0.773 55.068 56.100 -0.432 0.000 0.924 267 R CB 2.308 32.237 30.300 -0.618 0.000 1.162 267 R HN 0.522 nan 8.270 nan 0.000 0.465 268 V N -1.910 117.549 119.914 -0.758 0.000 3.007 268 V HA 0.708 4.828 4.120 0.000 0.000 0.311 268 V C -1.231 174.565 176.094 -0.497 0.000 1.120 268 V CA -0.998 61.001 62.300 -0.502 0.000 0.980 268 V CB 2.514 33.835 31.823 -0.837 0.000 1.033 268 V HN 0.713 nan 8.190 nan 0.000 0.429 269 W N -0.277 121.061 121.300 0.062 0.000 3.033 269 W HA 0.556 5.216 4.660 0.000 0.000 0.336 269 W C -0.735 175.975 176.519 0.318 0.000 1.173 269 W CA -0.710 56.750 57.345 0.191 0.000 1.185 269 W CB 1.899 31.497 29.460 0.230 0.000 1.425 269 W HN 1.154 nan 8.180 nan 0.000 0.536 270 C N 2.488 122.092 119.300 0.507 0.000 2.446 270 C HA -0.164 4.296 4.460 0.000 0.000 0.260 270 C C -1.922 173.259 174.990 0.317 0.000 0.988 270 C CA -1.206 58.021 59.018 0.348 0.000 2.824 270 C CB -2.523 25.379 27.740 0.270 0.000 1.663 270 C HN 0.131 nan 8.230 nan 0.000 0.369 271 P HA 0.422 nan 4.420 nan 0.000 0.269 271 P C 0.062 177.383 177.300 0.035 0.000 1.215 271 P CA 0.625 63.827 63.100 0.170 0.000 0.780 271 P CB 0.588 32.379 31.700 0.152 0.000 0.898 272 R N 1.879 122.346 120.500 -0.054 0.000 2.744 272 R HA 0.491 4.831 4.340 0.000 0.000 0.279 272 R C -2.489 173.732 176.300 -0.131 0.000 0.977 272 R CA -2.268 53.768 56.100 -0.107 0.000 0.906 272 R CB 0.928 31.118 30.300 -0.183 0.000 1.197 272 R HN 0.315 nan 8.270 nan 0.000 0.463 273 P HA 0.009 nan 4.420 nan 0.000 0.261 273 P C -2.351 174.782 177.300 -0.278 0.000 1.173 273 P CA -0.709 62.296 63.100 -0.158 0.000 0.760 273 P CB -0.239 31.397 31.700 -0.107 0.000 0.783 274 P HA 0.211 nan 4.420 nan 0.000 0.274 274 P C -0.128 176.998 177.300 -0.290 0.000 1.237 274 P CA -0.524 62.208 63.100 -0.614 0.000 0.793 274 P CB 0.501 31.675 31.700 -0.877 0.000 0.977 275 R N 1.406 121.774 120.500 -0.220 0.000 2.473 275 R HA 0.208 4.548 4.340 0.000 0.000 0.315 275 R C 0.808 176.988 176.300 -0.200 0.000 0.972 275 R CA 0.691 56.666 56.100 -0.209 0.000 1.047 275 R CB -0.823 29.248 30.300 -0.382 0.000 0.932 275 R HN 0.563 nan 8.270 nan 0.000 0.411 276 A N 4.173 126.902 122.820 -0.151 0.000 2.288 276 A HA 0.222 4.542 4.320 0.000 0.000 0.216 276 A C 0.014 177.534 177.584 -0.108 0.000 1.199 276 A CA 0.471 52.439 52.037 -0.116 0.000 0.891 276 A CB 0.233 19.179 19.000 -0.090 0.000 0.923 276 A HN 0.524 nan 8.150 nan 0.000 0.500 277 V N -3.913 115.930 119.914 -0.118 0.000 3.046 277 V HA 0.879 4.999 4.120 0.000 0.000 0.316 277 V C 0.275 176.300 176.094 -0.114 0.000 1.104 277 V CA -1.121 61.123 62.300 -0.092 0.000 1.006 277 V CB 0.849 32.629 31.823 -0.072 0.000 1.058 277 V HN 0.653 nan 8.190 nan 0.000 0.440 278 A N 1.322 124.109 122.820 -0.054 0.000 2.531 278 A HA 0.414 4.734 4.320 0.000 0.000 0.236 278 A C -0.301 177.308 177.584 0.040 0.000 1.062 278 A CA 0.168 52.194 52.037 -0.018 0.000 0.760 278 A CB -0.590 18.438 19.000 0.047 0.000 0.995 278 A HN 0.833 nan 8.150 nan 0.000 0.501 279 Y N 0.140 120.518 120.300 0.131 0.000 2.578 279 Y HA 0.223 4.773 4.550 0.000 0.000 0.339 279 Y C 0.083 176.122 175.900 0.232 0.000 1.231 279 Y CA 1.559 59.752 58.100 0.155 0.000 1.461 279 Y CB 0.340 38.864 38.460 0.107 0.000 1.323 279 Y HN 0.578 nan 8.280 nan 0.000 0.590 280 Y N 2.036 122.490 120.300 0.256 0.000 2.517 280 Y HA 0.505 5.055 4.550 0.000 0.000 0.346 280 Y C 0.015 175.980 175.900 0.108 0.000 1.113 280 Y CA -0.318 57.871 58.100 0.148 0.000 1.295 280 Y CB 0.539 39.075 38.460 0.127 0.000 1.094 280 Y HN 0.846 nan 8.280 nan 0.000 0.608 281 G N 5.249 113.972 108.800 -0.129 0.000 2.725 281 G HA2 -0.200 3.760 3.960 0.000 0.000 0.220 281 G HA3 -0.200 3.760 3.960 0.000 0.000 0.220 281 G C -2.305 172.526 174.900 -0.115 0.000 1.357 281 G CA -0.417 44.561 45.100 -0.204 0.000 0.866 281 G HN 0.354 nan 8.290 nan 0.000 0.548 282 P HA 0.242 nan 4.420 nan 0.000 0.249 282 P C 1.230 178.452 177.300 -0.129 0.000 1.229 282 P CA 1.590 64.597 63.100 -0.155 0.000 0.788 282 P CB 0.340 31.937 31.700 -0.171 0.000 1.072 283 G N 0.274 109.025 108.800 -0.082 0.000 2.736 283 G HA2 0.349 4.309 3.960 0.000 0.000 0.229 283 G HA3 0.349 4.309 3.960 0.000 0.000 0.229 283 G C 0.567 175.509 174.900 0.071 0.000 1.380 283 G CA -0.055 45.026 45.100 -0.032 0.000 1.040 283 G HN -0.037 nan 8.290 nan 0.000 0.568 284 V N -1.860 118.126 119.914 0.119 0.000 3.596 284 V HA 0.219 4.339 4.120 0.000 0.000 0.289 284 V C -0.088 176.052 176.094 0.076 0.000 1.336 284 V CA -0.366 62.043 62.300 0.182 0.000 1.137 284 V CB -0.869 31.095 31.823 0.236 0.000 0.966 284 V HN 0.312 nan 8.190 nan 0.000 0.428 285 D N 2.149 122.565 120.400 0.028 0.000 2.419 285 D HA 0.217 4.857 4.640 0.000 0.000 0.236 285 D C -0.452 175.950 176.300 0.169 0.000 1.165 285 D CA 0.812 54.790 54.000 -0.037 0.000 0.882 285 D CB 0.690 41.518 40.800 0.047 0.000 1.201 285 D HN 0.626 nan 8.370 nan 0.000 0.443 286 Y N -1.490 118.992 120.300 0.304 0.000 2.602 286 Y HA 0.532 5.082 4.550 0.000 0.000 0.342 286 Y C -0.136 175.741 175.900 -0.038 0.000 1.029 286 Y CA -1.564 56.643 58.100 0.177 0.000 1.080 286 Y CB 1.071 39.569 38.460 0.062 0.000 1.284 286 Y HN 0.100 nan 8.280 nan 0.000 0.485 287 K N 1.241 121.631 120.400 -0.017 0.000 2.221 287 K HA 0.256 4.576 4.320 0.000 0.000 0.258 287 K C -0.980 175.546 176.600 -0.124 0.000 0.944 287 K CA -0.767 55.320 56.287 -0.334 0.000 0.823 287 K CB 1.173 33.249 32.500 -0.706 0.000 1.113 287 K HN 0.820 nan 8.250 nan 0.000 0.431 288 D N 1.998 122.337 120.400 -0.102 0.000 2.506 288 D HA 0.067 4.707 4.640 0.000 0.000 0.234 288 D C 1.012 177.266 176.300 -0.075 0.000 1.143 288 D CA 2.184 56.146 54.000 -0.064 0.000 0.871 288 D CB 0.674 41.447 40.800 -0.044 0.000 1.190 288 D HN 0.811 nan 8.370 nan 0.000 0.459 289 G N 2.072 110.833 108.800 -0.064 0.000 2.199 289 G HA2 -0.295 3.665 3.960 0.000 0.000 0.254 289 G HA3 -0.295 3.665 3.960 0.000 0.000 0.254 289 G C 0.849 175.714 174.900 -0.059 0.000 0.982 289 G CA 1.023 46.089 45.100 -0.056 0.000 0.632 289 G HN 0.786 nan 8.290 nan 0.000 0.529 290 T N -1.406 113.106 114.554 -0.071 0.000 3.085 290 T HA 0.531 4.881 4.350 0.000 0.000 0.264 290 T C 1.622 176.271 174.700 -0.085 0.000 1.019 290 T CA 0.412 62.474 62.100 -0.063 0.000 0.910 290 T CB -0.031 68.809 68.868 -0.047 0.000 1.059 290 T HN 0.365 nan 8.240 nan 0.000 0.542 291 L N 2.585 123.739 121.223 -0.115 0.000 2.672 291 L HA 0.288 4.628 4.340 0.000 0.000 0.236 291 L C 0.767 177.563 176.870 -0.124 0.000 1.186 291 L CA -0.059 54.684 54.840 -0.162 0.000 0.977 291 L CB -0.650 41.269 42.059 -0.234 0.000 1.203 291 L HN 0.406 nan 8.230 nan 0.000 0.448 292 T N -4.328 110.173 114.554 -0.087 0.000 3.401 292 T HA 0.323 4.673 4.350 0.000 0.000 0.341 292 T C -1.515 173.151 174.700 -0.056 0.000 1.674 292 T CA -1.199 60.859 62.100 -0.070 0.000 1.600 292 T CB 0.760 69.595 68.868 -0.056 0.000 0.974 292 T HN -0.069 nan 8.240 nan 0.000 0.672 293 P HA 0.124 nan 4.420 nan 0.000 0.219 293 P C 0.217 177.495 177.300 -0.037 0.000 1.150 293 P CA 0.276 63.347 63.100 -0.048 0.000 0.814 293 P CB 0.145 31.812 31.700 -0.055 0.000 0.787 294 L N 0.244 121.444 121.223 -0.038 0.000 2.350 294 L HA 0.222 4.562 4.340 0.000 0.000 0.275 294 L C 1.049 177.903 176.870 -0.026 0.000 1.099 294 L CA -0.314 54.508 54.840 -0.030 0.000 0.808 294 L CB 0.934 42.974 42.059 -0.031 0.000 1.149 294 L HN -0.050 nan 8.230 nan 0.000 0.442 295 S N -0.007 115.681 115.700 -0.020 0.000 2.730 295 S HA 0.512 4.982 4.470 0.000 0.000 0.284 295 S C -0.060 174.530 174.600 -0.017 0.000 1.153 295 S CA -0.880 57.310 58.200 -0.017 0.000 0.995 295 S CB 1.168 64.361 63.200 -0.012 0.000 1.058 295 S HN 0.526 nan 8.310 nan 0.000 0.552 296 T N 1.813 116.358 114.554 -0.016 0.000 2.870 296 T HA 0.491 4.841 4.350 0.000 0.000 0.300 296 T C -0.218 174.473 174.700 -0.015 0.000 0.989 296 T CA -0.055 62.035 62.100 -0.016 0.000 1.139 296 T CB 0.134 68.993 68.868 -0.015 0.000 0.920 296 T HN 0.644 nan 8.240 nan 0.000 0.537 297 K N 2.528 122.917 120.400 -0.018 0.000 2.571 297 K HA 0.292 4.612 4.320 0.000 0.000 0.252 297 K C -1.610 174.973 176.600 -0.027 0.000 0.956 297 K CA -0.698 55.578 56.287 -0.019 0.000 0.822 297 K CB 1.576 34.067 32.500 -0.016 0.000 1.286 297 K HN 0.586 nan 8.250 nan 0.000 0.439 298 D N 3.327 123.708 120.400 -0.032 0.000 2.390 298 D HA 0.036 4.676 4.640 0.000 0.000 0.249 298 D C 1.101 177.364 176.300 -0.061 0.000 1.144 298 D CA -0.277 53.697 54.000 -0.042 0.000 0.880 298 D CB 0.842 41.618 40.800 -0.040 0.000 1.182 298 D HN 0.508 nan 8.370 nan 0.000 0.451 299 L N 3.515 124.702 121.223 -0.060 0.000 2.089 299 L HA -0.166 4.174 4.340 0.000 0.000 0.213 299 L C 1.791 178.592 176.870 -0.115 0.000 1.079 299 L CA 2.456 57.251 54.840 -0.074 0.000 0.758 299 L CB -0.824 41.200 42.059 -0.058 0.000 0.891 299 L HN 0.781 nan 8.230 nan 0.000 0.433 300 T N -4.372 110.108 114.554 -0.124 0.000 3.243 300 T HA 0.238 4.588 4.350 0.000 0.000 0.264 300 T C 0.360 174.916 174.700 -0.240 0.000 1.000 300 T CA -0.235 61.753 62.100 -0.187 0.000 0.901 300 T CB -0.644 68.144 68.868 -0.133 0.000 1.083 300 T HN 0.182 nan 8.240 nan 0.000 0.559 301 T N 2.234 116.665 114.554 -0.205 0.000 2.770 301 T HA 0.506 4.856 4.350 0.000 0.000 0.283 301 T C -0.562 174.039 174.700 -0.164 0.000 0.988 301 T CA -0.514 61.491 62.100 -0.158 0.000 0.957 301 T CB 0.649 69.482 68.868 -0.059 0.000 0.930 301 T HN 0.211 nan 8.240 nan 0.000 0.443 302 Y N 0.000 120.297 120.300 -0.004 0.000 2.660 302 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 302 Y CA 0.000 58.098 58.100 -0.004 0.000 1.940 302 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 302 Y HN 0.000 nan 8.280 nan 0.000 0.758