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 1tw3_1_B DATA FIRST_RESID 12 DATA SEQUENCE QIDALRTLIR LGSLHTPMVV RTAATLRLVD HILAGARTVK ALAARTDTRP DATA SEQUENCE EALLRLIRHL VAIGLLEEDA PGEFVPTEVG ELLADDHPAA QRAWHDLTQA DATA SEQUENCE VARADISFTR LPDAIRTGRP TYESIYGKPF YEDLAGRPDL RASFDSLLAC DATA SEQUENCE DQDVAFDAPA AAYDWTNVRH VLDVGGGKGG FAAAIARRAP HVSATVLEMA DATA SEQUENCE GTVDTARSYL KDEGLSDRVD VVEGDFFEPL PRKADAIILS FVLLNWPDHD DATA SEQUENCE AVRILTRCAE ALEPGGRILI HERDDLHENS FNEQFTELDL RMLVFLGGAL DATA SEQUENCE RTREKWDGLA ASAGLVVEEV RQLPSPTIPY DLSLLVLAPA 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 12 Q HA 0.000 nan 4.340 nan 0.000 0.214 12 Q C 0.000 176.004 176.000 0.006 0.000 1.003 12 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 12 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 13 I N 2.377 122.951 120.570 0.006 0.000 2.179 13 I HA -0.213 3.957 4.170 0.000 0.000 0.242 13 I C 1.433 177.555 176.117 0.009 0.000 1.088 13 I CA 1.989 63.294 61.300 0.008 0.000 1.357 13 I CB -0.179 37.825 38.000 0.007 0.000 1.051 13 I HN 0.378 nan 8.210 nan 0.000 0.409 14 D N 0.690 121.095 120.400 0.008 0.000 2.194 14 D HA -0.051 4.589 4.640 0.000 0.000 0.204 14 D C 2.203 178.508 176.300 0.009 0.000 0.964 14 D CA 1.252 55.257 54.000 0.008 0.000 0.846 14 D CB -0.059 40.745 40.800 0.006 0.000 0.962 14 D HN 0.331 nan 8.370 nan 0.000 0.490 15 A N 1.113 123.938 122.820 0.008 0.000 1.898 15 A HA -0.119 4.201 4.320 0.000 0.000 0.216 15 A C 2.095 179.685 177.584 0.011 0.000 1.181 15 A CA 0.739 52.781 52.037 0.008 0.000 0.620 15 A CB -0.505 18.499 19.000 0.007 0.000 0.819 15 A HN 0.109 nan 8.150 nan 0.000 0.442 16 L N 0.561 121.791 121.223 0.011 0.000 2.017 16 L HA -0.173 4.167 4.340 0.000 0.000 0.208 16 L C 2.750 179.630 176.870 0.017 0.000 1.073 16 L CA 2.459 57.306 54.840 0.013 0.000 0.745 16 L CB -1.077 40.989 42.059 0.012 0.000 0.894 16 L HN 0.692 nan 8.230 nan 0.000 0.432 17 R N -1.711 118.800 120.500 0.017 0.000 2.090 17 R HA -0.105 4.235 4.340 0.000 0.000 0.228 17 R C 1.871 178.184 176.300 0.022 0.000 1.110 17 R CA 1.718 57.831 56.100 0.022 0.000 0.973 17 R CB -0.876 29.436 30.300 0.021 0.000 0.869 17 R HN 0.188 nan 8.270 nan 0.000 0.440 18 T N 1.980 116.544 114.554 0.016 0.000 2.720 18 T HA -0.125 4.225 4.350 0.000 0.000 0.268 18 T C 1.730 176.439 174.700 0.016 0.000 1.037 18 T CA 1.461 63.570 62.100 0.014 0.000 1.144 18 T CB -0.207 68.667 68.868 0.010 0.000 0.864 18 T HN 0.178 nan 8.240 nan 0.000 0.444 19 L N 0.749 121.982 121.223 0.017 0.000 2.056 19 L HA 0.111 4.451 4.340 0.000 0.000 0.207 19 L C 2.084 178.969 176.870 0.024 0.000 1.078 19 L CA 1.505 56.355 54.840 0.018 0.000 0.749 19 L CB -0.482 41.587 42.059 0.017 0.000 0.901 19 L HN 0.271 nan 8.230 nan 0.000 0.433 20 I N -1.041 119.546 120.570 0.030 0.000 2.353 20 I HA -0.217 3.953 4.170 0.000 0.000 0.248 20 I C 2.550 178.700 176.117 0.055 0.000 1.119 20 I CA 0.756 62.082 61.300 0.042 0.000 1.417 20 I CB -0.347 37.679 38.000 0.043 0.000 1.078 20 I HN 0.219 nan 8.210 nan 0.000 0.421 21 R N 0.800 121.328 120.500 0.046 0.000 2.070 21 R HA -0.135 4.205 4.340 0.000 0.000 0.233 21 R C 2.354 178.667 176.300 0.021 0.000 1.137 21 R CA 1.357 57.481 56.100 0.040 0.000 0.945 21 R CB -0.662 29.653 30.300 0.025 0.000 0.845 21 R HN 0.331 nan 8.270 nan 0.000 0.430 22 L N -0.154 121.078 121.223 0.014 0.000 2.042 22 L HA -0.107 4.233 4.340 0.000 0.000 0.210 22 L C 2.430 179.304 176.870 0.006 0.000 1.076 22 L CA 1.427 56.270 54.840 0.004 0.000 0.749 22 L CB -0.669 41.392 42.059 0.004 0.000 0.893 22 L HN 0.381 nan 8.230 nan 0.000 0.432 23 G N -0.985 107.827 108.800 0.020 0.000 2.776 23 G HA2 -0.129 3.831 3.960 0.000 0.000 0.209 23 G HA3 -0.129 3.831 3.960 0.000 0.000 0.209 23 G C 0.753 175.677 174.900 0.041 0.000 1.145 23 G CA 0.448 45.564 45.100 0.027 0.000 0.791 23 G HN 0.371 nan 8.290 nan 0.000 0.530 24 S N 0.191 115.918 115.700 0.046 0.000 2.474 24 S HA 0.330 4.800 4.470 0.000 0.000 0.276 24 S C 1.013 175.637 174.600 0.039 0.000 1.227 24 S CA -0.730 57.522 58.200 0.087 0.000 1.050 24 S CB 1.390 64.648 63.200 0.098 0.000 0.939 24 S HN -0.097 nan 8.310 nan 0.000 0.490 25 L N 4.144 125.424 121.223 0.095 0.000 2.307 25 L HA 0.074 4.415 4.340 0.000 0.000 0.211 25 L C 2.536 179.443 176.870 0.062 0.000 1.099 25 L CA 1.471 56.350 54.840 0.066 0.000 0.816 25 L CB -1.283 40.822 42.059 0.076 0.000 0.952 25 L HN 1.014 nan 8.230 nan 0.000 0.455 26 H N -2.712 116.354 119.070 -0.007 0.000 2.389 26 H HA -0.042 4.514 4.556 0.000 0.000 0.299 26 H C 1.559 176.894 175.328 0.012 0.000 1.081 26 H CA 1.567 57.593 56.048 -0.038 0.000 1.345 26 H CB -0.924 28.760 29.762 -0.129 0.000 1.393 26 H HN 0.144 nan 8.280 nan 0.000 0.520 27 T N 3.063 117.303 114.554 -0.524 0.000 2.622 27 T HA -0.065 4.285 4.350 0.000 0.000 0.266 27 T C -0.443 174.226 174.700 -0.052 0.000 1.047 27 T CA 2.195 64.189 62.100 -0.176 0.000 1.159 27 T CB -0.913 67.835 68.868 -0.200 0.000 0.863 27 T HN 0.444 nan 8.240 nan 0.000 0.422 28 P HA -0.021 nan 4.420 nan 0.000 0.218 28 P C 1.496 178.817 177.300 0.035 0.000 1.149 28 P CA 1.081 64.179 63.100 -0.003 0.000 0.817 28 P CB -0.144 31.567 31.700 0.019 0.000 0.785 29 M N -0.727 118.899 119.600 0.042 0.000 2.175 29 M HA -0.062 4.418 4.480 0.000 0.000 0.264 29 M C 2.210 178.544 176.300 0.056 0.000 1.063 29 M CA 0.988 56.325 55.300 0.062 0.000 1.119 29 M CB -1.719 30.921 32.600 0.065 0.000 1.377 29 M HN -0.178 nan 8.290 nan 0.000 0.415 30 V N -0.411 119.538 119.914 0.058 0.000 2.343 30 V HA -0.208 3.912 4.120 0.000 0.000 0.247 30 V C 2.571 178.686 176.094 0.035 0.000 1.051 30 V CA 1.302 63.648 62.300 0.077 0.000 1.036 30 V CB -0.674 31.265 31.823 0.192 0.000 0.654 30 V HN 0.192 nan 8.190 nan 0.000 0.451 31 V N -0.136 119.776 119.914 -0.003 0.000 2.287 31 V HA -0.293 3.827 4.120 0.000 0.000 0.248 31 V C 2.564 178.636 176.094 -0.037 0.000 1.053 31 V CA 2.278 64.536 62.300 -0.069 0.000 1.027 31 V CB -0.755 30.971 31.823 -0.162 0.000 0.646 31 V HN 0.460 nan 8.190 nan 0.000 0.447 32 R N -0.015 120.500 120.500 0.026 0.000 2.092 32 R HA -0.132 4.208 4.340 0.000 0.000 0.231 32 R C 2.500 178.846 176.300 0.077 0.000 1.119 32 R CA 1.778 57.937 56.100 0.099 0.000 0.970 32 R CB -0.597 29.791 30.300 0.146 0.000 0.864 32 R HN 0.681 nan 8.270 nan 0.000 0.440 33 T N -1.236 113.352 114.554 0.056 0.000 2.985 33 T HA 0.089 4.439 4.350 0.000 0.000 0.266 33 T C 1.948 176.672 174.700 0.040 0.000 1.076 33 T CA 0.838 62.967 62.100 0.049 0.000 1.135 33 T CB 0.031 68.925 68.868 0.043 0.000 0.890 33 T HN 0.213 nan 8.240 nan 0.000 0.480 34 A N 1.590 124.426 122.820 0.027 0.000 1.877 34 A HA 0.324 4.644 4.320 0.000 0.000 0.216 34 A C 2.847 180.447 177.584 0.027 0.000 1.186 34 A CA 1.916 53.964 52.037 0.019 0.000 0.620 34 A CB -1.485 17.512 19.000 -0.004 0.000 0.822 34 A HN 0.778 nan 8.150 nan 0.000 0.443 35 A N -0.860 121.979 122.820 0.032 0.000 1.883 35 A HA -0.122 4.198 4.320 0.000 0.000 0.217 35 A C 2.313 179.929 177.584 0.054 0.000 1.186 35 A CA 2.414 54.482 52.037 0.052 0.000 0.624 35 A CB -1.403 17.660 19.000 0.105 0.000 0.822 35 A HN 0.441 nan 8.150 nan 0.000 0.444 36 T N 0.421 115.011 114.554 0.060 0.000 2.788 36 T HA -0.064 4.286 4.350 0.000 0.000 0.268 36 T C 1.618 176.349 174.700 0.052 0.000 1.044 36 T CA 1.433 63.564 62.100 0.052 0.000 1.139 36 T CB -0.331 68.569 68.868 0.053 0.000 0.867 36 T HN 0.357 nan 8.240 nan 0.000 0.454 37 L N 0.174 121.433 121.223 0.060 0.000 2.552 37 L HA 0.205 4.545 4.340 0.000 0.000 0.227 37 L C 0.750 177.696 176.870 0.127 0.000 1.146 37 L CA 0.254 55.147 54.840 0.088 0.000 0.858 37 L CB -0.286 41.820 42.059 0.078 0.000 0.969 37 L HN 0.227 nan 8.230 nan 0.000 0.451 38 R N -1.409 119.121 120.500 0.050 0.000 3.531 38 R HA -0.223 4.117 4.340 0.000 0.000 0.280 38 R C 1.113 177.391 176.300 -0.035 0.000 1.130 38 R CA 0.132 56.202 56.100 -0.051 0.000 0.757 38 R CB -2.191 28.002 30.300 -0.179 0.000 1.218 38 R HN 0.205 nan 8.270 nan 0.000 0.454 39 L N 0.079 121.342 121.223 0.067 0.000 2.017 39 L HA -0.144 4.196 4.340 0.000 0.000 0.208 39 L C 2.205 179.112 176.870 0.063 0.000 1.073 39 L CA 1.990 56.895 54.840 0.107 0.000 0.745 39 L CB -0.140 41.954 42.059 0.058 0.000 0.894 39 L HN 0.245 nan 8.230 nan 0.000 0.432 40 V N -0.429 119.495 119.914 0.017 0.000 2.407 40 V HA -0.276 3.844 4.120 0.000 0.000 0.248 40 V C 2.140 178.234 176.094 -0.000 0.000 1.055 40 V CA 1.795 64.104 62.300 0.015 0.000 1.049 40 V CB -0.711 31.115 31.823 0.005 0.000 0.662 40 V HN 0.475 nan 8.190 nan 0.000 0.455 41 D N -0.686 119.677 120.400 -0.063 0.000 2.117 41 D HA -0.168 4.472 4.640 0.000 0.000 0.197 41 D C 2.029 178.276 176.300 -0.087 0.000 0.987 41 D CA 1.651 55.586 54.000 -0.109 0.000 0.829 41 D CB -0.238 40.434 40.800 -0.214 0.000 0.961 41 D HN 0.608 nan 8.370 nan 0.000 0.460 42 H N 0.180 119.265 119.070 0.026 0.000 2.389 42 H HA 0.043 4.599 4.556 0.000 0.000 0.299 42 H C 2.313 177.660 175.328 0.032 0.000 1.081 42 H CA 0.472 56.536 56.048 0.026 0.000 1.345 42 H CB 0.137 29.913 29.762 0.022 0.000 1.393 42 H HN 0.080 nan 8.280 nan 0.000 0.520 43 I N 0.458 121.116 120.570 0.147 0.000 2.179 43 I HA -0.281 3.889 4.170 0.000 0.000 0.242 43 I C 1.823 177.988 176.117 0.079 0.000 1.088 43 I CA 1.243 62.608 61.300 0.108 0.000 1.357 43 I CB -0.199 37.860 38.000 0.098 0.000 1.051 43 I HN 0.238 nan 8.210 nan 0.000 0.409 44 L N 0.388 121.646 121.223 0.058 0.000 2.275 44 L HA -0.128 4.212 4.340 0.000 0.000 0.215 44 L C 2.459 179.355 176.870 0.043 0.000 1.119 44 L CA 0.882 55.748 54.840 0.043 0.000 0.790 44 L CB -0.560 41.517 42.059 0.029 0.000 0.919 44 L HN 0.230 nan 8.230 nan 0.000 0.443 45 A N -0.811 122.042 122.820 0.055 0.000 2.251 45 A HA 0.357 4.677 4.320 0.000 0.000 0.209 45 A C 1.720 179.340 177.584 0.060 0.000 1.187 45 A CA 0.854 52.925 52.037 0.057 0.000 0.823 45 A CB -0.125 18.920 19.000 0.074 0.000 0.846 45 A HN 0.493 nan 8.150 nan 0.000 0.486 46 G N -2.286 106.551 108.800 0.063 0.000 2.367 46 G HA2 0.153 4.113 3.960 0.000 0.000 0.181 46 G HA3 0.153 4.113 3.960 0.000 0.000 0.181 46 G C 0.422 175.357 174.900 0.058 0.000 1.000 46 G CA -0.119 45.013 45.100 0.052 0.000 0.693 46 G HN 1.405 nan 8.290 nan 0.000 0.480 47 A N 0.781 123.646 122.820 0.075 0.000 2.807 47 A HA 0.711 5.031 4.320 0.000 0.000 0.307 47 A C 1.256 178.895 177.584 0.091 0.000 1.532 47 A CA 0.351 52.431 52.037 0.071 0.000 1.215 47 A CB -0.157 18.880 19.000 0.062 0.000 1.127 47 A HN 0.402 nan 8.150 nan 0.000 0.543 48 R N 0.509 121.062 120.500 0.089 0.000 2.223 48 R HA 0.029 4.369 4.340 0.000 0.000 0.198 48 R C 0.898 177.310 176.300 0.187 0.000 0.984 48 R CA 1.131 57.304 56.100 0.122 0.000 1.018 48 R CB 0.173 30.517 30.300 0.072 0.000 0.945 48 R HN 0.755 nan 8.270 nan 0.000 0.479 49 T N -2.493 112.145 114.554 0.140 0.000 2.899 49 T HA 0.165 4.515 4.350 0.000 0.000 0.284 49 T C 1.490 176.284 174.700 0.156 0.000 1.004 49 T CA -0.835 61.367 62.100 0.170 0.000 1.043 49 T CB 1.843 70.767 68.868 0.094 0.000 1.013 49 T HN -0.237 nan 8.240 nan 0.000 0.518 50 V N 1.531 121.546 119.914 0.168 0.000 2.407 50 V HA -0.143 3.977 4.120 0.000 0.000 0.248 50 V C 2.798 178.917 176.094 0.041 0.000 1.055 50 V CA 2.148 64.490 62.300 0.071 0.000 1.049 50 V CB -0.994 30.863 31.823 0.057 0.000 0.662 50 V HN 1.040 nan 8.190 nan 0.000 0.455 51 K N 0.844 121.274 120.400 0.049 0.000 2.002 51 K HA -0.192 4.128 4.320 0.000 0.000 0.209 51 K C 2.181 178.789 176.600 0.013 0.000 1.048 51 K CA 1.809 58.112 56.287 0.026 0.000 0.930 51 K CB -0.395 32.121 32.500 0.028 0.000 0.714 51 K HN 0.394 nan 8.250 nan 0.000 0.438 52 A N 1.135 123.968 122.820 0.022 0.000 1.969 52 A HA -0.065 4.255 4.320 0.000 0.000 0.218 52 A C 2.126 179.700 177.584 -0.018 0.000 1.169 52 A CA 1.133 53.174 52.037 0.007 0.000 0.635 52 A CB -0.447 18.566 19.000 0.023 0.000 0.810 52 A HN 0.357 nan 8.150 nan 0.000 0.445 53 L N -1.096 120.125 121.223 -0.004 0.000 2.131 53 L HA -0.090 4.250 4.340 0.000 0.000 0.206 53 L C 3.041 179.874 176.870 -0.060 0.000 1.087 53 L CA 0.838 55.660 54.840 -0.031 0.000 0.767 53 L CB -0.392 41.671 42.059 0.008 0.000 0.917 53 L HN 0.417 nan 8.230 nan 0.000 0.441 54 A N -0.005 122.794 122.820 -0.035 0.000 1.930 54 A HA -0.140 4.180 4.320 0.000 0.000 0.217 54 A C 2.493 180.048 177.584 -0.048 0.000 1.175 54 A CA 1.618 53.634 52.037 -0.035 0.000 0.627 54 A CB -0.601 18.389 19.000 -0.018 0.000 0.815 54 A HN 0.386 nan 8.150 nan 0.000 0.443 55 A N -0.470 122.321 122.820 -0.049 0.000 1.898 55 A HA -0.115 4.205 4.320 0.000 0.000 0.216 55 A C 2.213 179.742 177.584 -0.092 0.000 1.181 55 A CA 1.279 53.284 52.037 -0.053 0.000 0.620 55 A CB -0.392 18.586 19.000 -0.037 0.000 0.819 55 A HN 0.394 nan 8.150 nan 0.000 0.442 56 R N -0.294 120.114 120.500 -0.153 0.000 2.115 56 R HA -0.065 4.275 4.340 0.000 0.000 0.226 56 R C 1.827 177.935 176.300 -0.319 0.000 1.100 56 R CA 1.780 57.707 56.100 -0.289 0.000 0.980 56 R CB -0.847 29.151 30.300 -0.502 0.000 0.875 56 R HN 0.726 nan 8.270 nan 0.000 0.445 57 T N -2.677 111.750 114.554 -0.213 0.000 3.054 57 T HA 0.032 4.382 4.350 0.000 0.000 0.255 57 T C 0.215 174.888 174.700 -0.044 0.000 1.035 57 T CA 0.149 62.185 62.100 -0.106 0.000 0.941 57 T CB 0.044 68.886 68.868 -0.044 0.000 1.026 57 T HN 0.123 nan 8.240 nan 0.000 0.533 58 D N 2.147 122.517 120.400 -0.050 0.000 2.697 58 D HA -0.161 4.479 4.640 0.000 0.000 0.235 58 D C -0.001 176.289 176.300 -0.016 0.000 1.167 58 D CA 1.278 55.262 54.000 -0.027 0.000 0.656 58 D CB -1.380 39.410 40.800 -0.017 0.000 1.025 58 D HN 0.768 nan 8.370 nan 0.000 0.419 59 T N -1.800 112.742 114.554 -0.019 0.000 2.940 59 T HA 0.657 5.008 4.350 0.000 0.000 0.288 59 T C 0.275 174.968 174.700 -0.012 0.000 1.033 59 T CA -1.244 60.849 62.100 -0.012 0.000 1.033 59 T CB 1.564 70.426 68.868 -0.010 0.000 1.079 59 T HN 0.075 nan 8.240 nan 0.000 0.496 60 R N 2.263 122.757 120.500 -0.009 0.000 2.458 60 R HA 0.178 4.518 4.340 0.000 0.000 0.303 60 R C -1.812 174.482 176.300 -0.009 0.000 1.013 60 R CA -2.158 53.938 56.100 -0.008 0.000 1.026 60 R CB -0.118 30.179 30.300 -0.006 0.000 0.948 60 R HN 0.533 nan 8.270 nan 0.000 0.417 61 P HA -0.220 nan 4.420 nan 0.000 0.216 61 P C 1.049 178.346 177.300 -0.005 0.000 1.157 61 P CA 1.222 64.319 63.100 -0.005 0.000 0.880 61 P CB 0.381 32.083 31.700 0.002 0.000 0.791 62 E N -0.301 119.897 120.200 -0.002 0.000 2.072 62 E HA -0.110 4.240 4.350 0.000 0.000 0.191 62 E C 1.975 178.571 176.600 -0.007 0.000 0.985 62 E CA 1.507 57.906 56.400 -0.001 0.000 0.801 62 E CB -1.176 28.524 29.700 0.001 0.000 0.750 62 E HN 0.064 nan 8.360 nan 0.000 0.452 63 A N 0.511 123.326 122.820 -0.009 0.000 1.902 63 A HA -0.132 4.188 4.320 0.000 0.000 0.217 63 A C 2.194 179.768 177.584 -0.017 0.000 1.181 63 A CA 1.524 53.554 52.037 -0.011 0.000 0.623 63 A CB -0.784 18.211 19.000 -0.008 0.000 0.818 63 A HN 0.378 nan 8.150 nan 0.000 0.443 64 L N -0.648 120.562 121.223 -0.022 0.000 2.046 64 L HA -0.108 4.232 4.340 0.000 0.000 0.208 64 L C 2.230 179.061 176.870 -0.066 0.000 1.077 64 L CA 1.994 56.812 54.840 -0.037 0.000 0.747 64 L CB -0.675 41.362 42.059 -0.036 0.000 0.896 64 L HN 0.369 nan 8.230 nan 0.000 0.432 65 L N -0.176 121.014 121.223 -0.056 0.000 2.043 65 L HA -0.224 4.116 4.340 0.000 0.000 0.212 65 L C 2.623 179.452 176.870 -0.067 0.000 1.075 65 L CA 1.798 56.593 54.840 -0.075 0.000 0.752 65 L CB -0.716 41.333 42.059 -0.018 0.000 0.891 65 L HN 0.282 nan 8.230 nan 0.000 0.432 66 R N -0.940 119.540 120.500 -0.032 0.000 2.092 66 R HA -0.129 4.211 4.340 0.000 0.000 0.231 66 R C 2.228 178.527 176.300 -0.001 0.000 1.119 66 R CA 1.476 57.569 56.100 -0.013 0.000 0.970 66 R CB -0.675 29.619 30.300 -0.010 0.000 0.864 66 R HN 0.368 nan 8.270 nan 0.000 0.440 67 L N 1.179 122.394 121.223 -0.013 0.000 2.017 67 L HA -0.119 4.221 4.340 0.000 0.000 0.208 67 L C 2.123 178.984 176.870 -0.015 0.000 1.073 67 L CA 1.575 56.419 54.840 0.007 0.000 0.745 67 L CB -0.202 41.853 42.059 -0.007 0.000 0.894 67 L HN 0.076 nan 8.230 nan 0.000 0.432 68 I N -0.780 119.722 120.570 -0.112 0.000 2.286 68 I HA -0.313 3.857 4.170 0.000 0.000 0.248 68 I C 2.689 178.700 176.117 -0.177 0.000 1.115 68 I CA 1.291 62.447 61.300 -0.239 0.000 1.392 68 I CB -0.294 37.400 38.000 -0.510 0.000 1.065 68 I HN 0.302 nan 8.210 nan 0.000 0.418 69 R N 0.006 120.454 120.500 -0.086 0.000 2.105 69 R HA -0.238 4.102 4.340 0.000 0.000 0.239 69 R C 2.523 178.865 176.300 0.071 0.000 1.135 69 R CA 1.612 57.717 56.100 0.007 0.000 0.967 69 R CB -0.381 29.941 30.300 0.037 0.000 0.861 69 R HN 0.456 nan 8.270 nan 0.000 0.442 70 H N -0.101 118.961 119.070 -0.014 0.000 2.403 70 H HA -0.018 4.538 4.556 0.000 0.000 0.298 70 H C 1.973 177.296 175.328 -0.007 0.000 1.059 70 H CA 1.324 57.380 56.048 0.013 0.000 1.363 70 H CB 0.200 29.990 29.762 0.047 0.000 1.410 70 H HN 0.222 nan 8.280 nan 0.000 0.528 71 L N 0.264 121.451 121.223 -0.061 0.000 2.127 71 L HA -0.173 4.167 4.340 0.000 0.000 0.211 71 L C 2.635 179.445 176.870 -0.100 0.000 1.089 71 L CA 0.689 55.462 54.840 -0.111 0.000 0.757 71 L CB -0.219 41.794 42.059 -0.075 0.000 0.899 71 L HN 0.132 nan 8.230 nan 0.000 0.434 72 V N -0.226 119.656 119.914 -0.052 0.000 2.379 72 V HA -0.217 3.903 4.120 0.000 0.000 0.245 72 V C 2.720 178.796 176.094 -0.030 0.000 1.044 72 V CA 1.666 63.967 62.300 0.002 0.000 1.036 72 V CB -0.765 31.107 31.823 0.082 0.000 0.664 72 V HN 0.462 nan 8.190 nan 0.000 0.453 73 A N 0.832 123.618 122.820 -0.056 0.000 1.933 73 A HA -0.163 4.157 4.320 0.000 0.000 0.218 73 A C 2.083 179.597 177.584 -0.116 0.000 1.175 73 A CA 2.061 54.066 52.037 -0.055 0.000 0.628 73 A CB -0.604 18.398 19.000 0.002 0.000 0.814 73 A HN 0.738 nan 8.150 nan 0.000 0.444 74 I N -4.862 115.567 120.570 -0.236 0.000 3.684 74 I HA 0.450 4.620 4.170 0.000 0.000 0.304 74 I C 1.168 177.208 176.117 -0.129 0.000 1.278 74 I CA 0.736 61.909 61.300 -0.211 0.000 1.272 74 I CB 0.005 37.804 38.000 -0.335 0.000 1.029 74 I HN 0.380 nan 8.210 nan 0.000 0.458 75 G N 1.700 110.442 108.800 -0.097 0.000 2.134 75 G HA2 -0.218 3.742 3.960 0.000 0.000 0.209 75 G HA3 -0.218 3.742 3.960 0.000 0.000 0.209 75 G C 0.299 175.170 174.900 -0.048 0.000 0.993 75 G CA 0.244 45.312 45.100 -0.054 0.000 0.669 75 G HN 0.319 nan 8.290 nan 0.000 0.519 76 L N -0.597 120.589 121.223 -0.062 0.000 2.270 76 L HA 0.505 4.845 4.340 0.000 0.000 0.210 76 L C 1.380 178.242 176.870 -0.014 0.000 1.104 76 L CA 1.275 56.085 54.840 -0.049 0.000 0.804 76 L CB 0.023 42.040 42.059 -0.071 0.000 0.937 76 L HN 0.408 nan 8.230 nan 0.000 0.450 77 L N -1.048 120.179 121.223 0.007 0.000 2.376 77 L HA 0.502 4.842 4.340 0.000 0.000 0.258 77 L C -0.765 176.167 176.870 0.105 0.000 1.013 77 L CA -0.695 54.185 54.840 0.067 0.000 0.822 77 L CB 2.411 44.515 42.059 0.075 0.000 1.388 77 L HN 0.035 nan 8.230 nan 0.000 0.413 78 E N -0.077 120.210 120.200 0.146 0.000 2.383 78 E HA 0.420 4.770 4.350 0.000 0.000 0.275 78 E C -1.454 175.211 176.600 0.107 0.000 0.918 78 E CA -0.957 55.522 56.400 0.131 0.000 0.764 78 E CB 2.360 32.092 29.700 0.053 0.000 1.252 78 E HN 0.440 nan 8.360 nan 0.000 0.449 79 E N 0.802 120.997 120.200 -0.008 0.000 2.354 79 E HA 0.014 4.364 4.350 0.000 0.000 0.269 79 E C -0.475 176.030 176.600 -0.158 0.000 1.036 79 E CA 0.087 56.315 56.400 -0.287 0.000 0.876 79 E CB 0.800 30.305 29.700 -0.325 0.000 1.009 79 E HN 0.549 nan 8.360 nan 0.000 0.416 80 D N 2.471 122.766 120.400 -0.174 0.000 3.094 80 D HA 0.094 4.734 4.640 0.000 0.000 0.267 80 D C 0.324 176.551 176.300 -0.121 0.000 1.542 80 D CA -0.199 53.736 54.000 -0.108 0.000 1.157 80 D CB -0.825 39.937 40.800 -0.064 0.000 1.098 80 D HN 0.357 nan 8.370 nan 0.000 0.340 81 A N 1.210 123.958 122.820 -0.121 0.000 2.366 81 A HA 0.472 4.792 4.320 0.000 0.000 0.249 81 A C -2.331 175.161 177.584 -0.152 0.000 1.084 81 A CA -0.856 51.117 52.037 -0.106 0.000 0.794 81 A CB -0.513 18.441 19.000 -0.077 0.000 1.034 81 A HN 0.099 nan 8.150 nan 0.000 0.491 82 P HA 0.199 nan 4.420 nan 0.000 0.261 82 P C 0.929 178.147 177.300 -0.138 0.000 1.183 82 P CA 1.986 65.017 63.100 -0.115 0.000 0.761 82 P CB 0.391 32.055 31.700 -0.061 0.000 0.785 83 G N 2.009 110.691 108.800 -0.198 0.000 2.155 83 G HA2 -0.264 3.696 3.960 0.000 0.000 0.257 83 G HA3 -0.264 3.696 3.960 0.000 0.000 0.257 83 G C -0.116 174.636 174.900 -0.247 0.000 0.983 83 G CA -0.116 44.894 45.100 -0.151 0.000 0.676 83 G HN 0.576 nan 8.290 nan 0.000 0.528 84 E N -0.876 119.043 120.200 -0.468 0.000 2.187 84 E HA 0.661 5.011 4.350 0.000 0.000 0.268 84 E C -0.856 175.397 176.600 -0.579 0.000 0.896 84 E CA -0.724 55.483 56.400 -0.321 0.000 0.766 84 E CB 1.230 30.840 29.700 -0.150 0.000 1.142 84 E HN 0.152 nan 8.360 nan 0.000 0.408 85 F N 1.217 121.174 119.950 0.013 0.000 2.546 85 F HA 0.513 5.040 4.527 -0.000 0.000 0.320 85 F C -0.085 175.723 175.800 0.013 0.000 1.076 85 F CA -1.042 56.966 58.000 0.012 0.000 0.928 85 F CB 1.819 40.828 39.000 0.014 0.000 1.189 85 F HN 0.165 nan 8.300 nan 0.000 0.465 86 V N 0.041 120.059 119.914 0.172 0.000 2.971 86 V HA 0.728 4.848 4.120 0.000 0.000 0.309 86 V C -2.960 173.187 176.094 0.089 0.000 1.130 86 V CA -2.712 59.648 62.300 0.101 0.000 0.964 86 V CB 2.019 33.872 31.823 0.049 0.000 1.029 86 V HN 0.492 nan 8.190 nan 0.000 0.427 87 P HA 0.273 nan 4.420 nan 0.000 0.275 87 P C 0.246 177.564 177.300 0.030 0.000 1.227 87 P CA 0.394 63.518 63.100 0.041 0.000 0.781 87 P CB 0.909 32.627 31.700 0.030 0.000 0.906 88 T N -0.458 114.107 114.554 0.018 0.000 2.771 88 T HA 0.116 4.466 4.350 0.000 0.000 0.290 88 T C 1.280 175.983 174.700 0.004 0.000 1.005 88 T CA -0.217 61.889 62.100 0.010 0.000 0.944 88 T CB 0.035 68.904 68.868 0.002 0.000 1.147 88 T HN 0.235 nan 8.240 nan 0.000 0.534 89 E N -0.046 120.155 120.200 0.003 0.000 2.147 89 E HA -0.114 4.236 4.350 0.000 0.000 0.199 89 E C 2.014 178.606 176.600 -0.014 0.000 1.005 89 E CA 1.307 57.709 56.400 0.002 0.000 0.810 89 E CB -1.026 28.675 29.700 0.002 0.000 0.736 89 E HN 0.461 nan 8.360 nan 0.000 0.460 90 V N 0.334 120.233 119.914 -0.026 0.000 2.379 90 V HA -0.015 4.105 4.120 0.000 0.000 0.243 90 V C 2.297 178.354 176.094 -0.061 0.000 1.035 90 V CA 1.654 63.925 62.300 -0.049 0.000 1.035 90 V CB -1.054 30.738 31.823 -0.052 0.000 0.673 90 V HN 0.430 nan 8.190 nan 0.000 0.457 91 G N -0.461 108.312 108.800 -0.044 0.000 2.450 91 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 91 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 91 G C 1.427 176.307 174.900 -0.033 0.000 1.130 91 G CA 0.776 45.852 45.100 -0.040 0.000 0.760 91 G HN 0.541 nan 8.290 nan 0.000 0.557 92 E N -0.036 120.153 120.200 -0.018 0.000 2.219 92 E HA -0.092 4.258 4.350 0.000 0.000 0.198 92 E C 2.360 178.946 176.600 -0.024 0.000 0.998 92 E CA 0.452 56.854 56.400 0.004 0.000 0.818 92 E CB -0.188 29.531 29.700 0.031 0.000 0.741 92 E HN 0.454 nan 8.360 nan 0.000 0.477 93 L N 0.450 121.599 121.223 -0.122 0.000 2.456 93 L HA -0.116 4.224 4.340 0.000 0.000 0.224 93 L C 1.885 178.639 176.870 -0.193 0.000 1.148 93 L CA 0.389 55.029 54.840 -0.333 0.000 0.825 93 L CB -0.172 41.664 42.059 -0.372 0.000 0.937 93 L HN 0.153 nan 8.230 nan 0.000 0.450 94 L N -0.038 121.138 121.223 -0.078 0.000 2.612 94 L HA 0.194 4.534 4.340 0.000 0.000 0.230 94 L C 1.289 178.164 176.870 0.009 0.000 1.140 94 L CA -0.576 54.252 54.840 -0.021 0.000 0.896 94 L CB -0.303 41.741 42.059 -0.025 0.000 1.065 94 L HN 0.111 nan 8.230 nan 0.000 0.447 95 A N 0.170 123.005 122.820 0.025 0.000 2.477 95 A HA -0.060 4.260 4.320 0.000 0.000 0.246 95 A C 1.029 178.654 177.584 0.070 0.000 1.078 95 A CA -0.058 52.007 52.037 0.047 0.000 0.770 95 A CB 0.283 19.328 19.000 0.074 0.000 1.011 95 A HN 0.273 nan 8.150 nan 0.000 0.494 96 D N 0.928 121.351 120.400 0.039 0.000 2.178 96 D HA -0.160 4.480 4.640 0.000 0.000 0.201 96 D C 1.019 177.357 176.300 0.063 0.000 0.980 96 D CA 1.847 55.872 54.000 0.041 0.000 0.842 96 D CB 0.133 40.937 40.800 0.006 0.000 0.948 96 D HN 0.670 nan 8.370 nan 0.000 0.472 97 D N -1.302 119.135 120.400 0.061 0.000 2.328 97 D HA -0.099 4.541 4.640 0.000 0.000 0.221 97 D C 0.490 176.829 176.300 0.065 0.000 1.072 97 D CA -0.276 53.754 54.000 0.051 0.000 0.850 97 D CB -0.919 39.896 40.800 0.024 0.000 0.922 97 D HN 0.299 nan 8.370 nan 0.000 0.516 98 H N 1.598 120.678 119.070 0.017 0.000 2.848 98 H HA 0.065 4.621 4.556 0.000 0.000 0.341 98 H C -1.483 173.856 175.328 0.018 0.000 1.060 98 H CA -0.875 55.183 56.048 0.016 0.000 1.444 98 H CB 1.571 31.343 29.762 0.018 0.000 1.446 98 H HN -0.165 nan 8.280 nan 0.000 0.583 99 P HA -0.127 nan 4.420 nan 0.000 0.215 99 P C 1.096 178.468 177.300 0.119 0.000 1.153 99 P CA 2.061 65.141 63.100 -0.034 0.000 0.853 99 P CB -0.015 31.594 31.700 -0.152 0.000 0.788 100 A N 0.038 123.045 122.820 0.312 0.000 2.125 100 A HA 0.187 4.507 4.320 0.000 0.000 0.219 100 A C 1.501 179.156 177.584 0.118 0.000 1.156 100 A CA 1.254 53.384 52.037 0.155 0.000 0.671 100 A CB -1.420 17.650 19.000 0.118 0.000 0.794 100 A HN 0.205 nan 8.150 nan 0.000 0.459 101 A N -1.744 121.203 122.820 0.211 0.000 2.826 101 A HA -0.261 4.059 4.320 0.000 0.000 0.274 101 A C 1.209 178.968 177.584 0.291 0.000 1.443 101 A CA 1.310 53.486 52.037 0.232 0.000 0.833 101 A CB -2.047 17.115 19.000 0.269 0.000 1.023 101 A HN 0.517 nan 8.150 nan 0.000 0.600 102 Q N -0.553 119.350 119.800 0.172 0.000 2.291 102 Q HA -0.149 4.191 4.340 0.000 0.000 0.206 102 Q C 2.116 178.313 176.000 0.328 0.000 0.976 102 Q CA 1.467 57.407 55.803 0.227 0.000 0.875 102 Q CB -0.243 28.573 28.738 0.131 0.000 0.927 102 Q HN 0.871 nan 8.270 nan 0.000 0.450 103 R N 0.394 121.012 120.500 0.197 0.000 2.080 103 R HA -0.130 4.210 4.340 0.000 0.000 0.236 103 R C 1.975 178.372 176.300 0.162 0.000 1.137 103 R CA 1.564 57.759 56.100 0.158 0.000 0.943 103 R CB -0.189 30.162 30.300 0.085 0.000 0.846 103 R HN 0.216 nan 8.270 nan 0.000 0.431 104 A N -0.380 122.518 122.820 0.130 0.000 1.969 104 A HA -0.164 4.156 4.320 0.000 0.000 0.218 104 A C 1.783 179.358 177.584 -0.014 0.000 1.169 104 A CA 1.133 53.189 52.037 0.032 0.000 0.635 104 A CB -0.854 18.128 19.000 -0.029 0.000 0.810 104 A HN 0.556 nan 8.150 nan 0.000 0.445 105 W N -0.779 120.489 121.300 -0.054 0.000 2.519 105 W HA -0.011 4.649 4.660 -0.000 0.000 0.266 105 W C 1.731 178.094 176.519 -0.259 0.000 1.253 105 W CA 1.196 58.443 57.345 -0.164 0.000 1.274 105 W CB -0.061 29.253 29.460 -0.243 0.000 1.114 105 W HN 0.462 nan 8.180 nan 0.000 0.596 106 H N -1.430 117.755 119.070 0.193 0.000 2.594 106 H HA 0.067 4.623 4.556 0.000 0.000 0.279 106 H C -0.132 175.245 175.328 0.081 0.000 1.042 106 H CA 0.249 56.374 56.048 0.130 0.000 1.177 106 H CB -0.003 29.818 29.762 0.099 0.000 1.524 106 H HN -0.072 nan 8.280 nan 0.000 0.537 107 D N 1.191 121.667 120.400 0.126 0.000 2.317 107 D HA 0.023 4.664 4.640 0.000 0.000 0.252 107 D C 1.123 177.451 176.300 0.046 0.000 1.174 107 D CA -0.256 53.787 54.000 0.071 0.000 0.866 107 D CB 1.174 41.991 40.800 0.029 0.000 1.127 107 D HN 0.146 nan 8.370 nan 0.000 0.467 108 L N 2.850 124.106 121.223 0.056 0.000 2.376 108 L HA -0.077 4.263 4.340 0.000 0.000 0.219 108 L C 2.331 179.207 176.870 0.010 0.000 1.133 108 L CA 1.061 55.930 54.840 0.048 0.000 0.816 108 L CB -0.310 41.788 42.059 0.065 0.000 0.933 108 L HN 0.509 nan 8.230 nan 0.000 0.449 109 T N -4.000 110.553 114.554 -0.002 0.000 3.113 109 T HA 0.027 4.377 4.350 0.000 0.000 0.256 109 T C 0.855 175.521 174.700 -0.057 0.000 1.131 109 T CA 0.164 62.247 62.100 -0.028 0.000 1.074 109 T CB 0.016 68.874 68.868 -0.017 0.000 0.944 109 T HN 0.270 nan 8.240 nan 0.000 0.516 110 Q N -0.471 119.294 119.800 -0.059 0.000 2.204 110 Q HA 0.705 5.046 4.340 0.000 0.000 0.254 110 Q C 1.328 177.266 176.000 -0.103 0.000 0.981 110 Q CA -0.363 55.384 55.803 -0.093 0.000 0.897 110 Q CB 1.664 30.333 28.738 -0.115 0.000 1.273 110 Q HN 0.240 nan 8.270 nan 0.000 0.464 111 A N 1.049 123.804 122.820 -0.109 0.000 1.933 111 A HA -0.126 4.194 4.320 0.000 0.000 0.218 111 A C 1.796 179.353 177.584 -0.044 0.000 1.175 111 A CA 1.569 53.545 52.037 -0.101 0.000 0.628 111 A CB -0.397 18.585 19.000 -0.030 0.000 0.814 111 A HN 0.503 nan 8.150 nan 0.000 0.444 112 V N -0.764 119.138 119.914 -0.019 0.000 2.446 112 V HA -0.083 4.037 4.120 0.000 0.000 0.244 112 V C 2.946 179.123 176.094 0.138 0.000 1.039 112 V CA 1.647 64.000 62.300 0.089 0.000 1.045 112 V CB -0.748 31.118 31.823 0.073 0.000 0.681 112 V HN 0.586 nan 8.190 nan 0.000 0.459 113 A N 0.017 122.890 122.820 0.088 0.000 1.930 113 A HA -0.158 4.162 4.320 0.000 0.000 0.215 113 A C 2.342 179.998 177.584 0.120 0.000 1.176 113 A CA 1.558 53.678 52.037 0.138 0.000 0.632 113 A CB -0.477 18.591 19.000 0.114 0.000 0.819 113 A HN 0.459 nan 8.150 nan 0.000 0.445 114 R N -0.077 120.445 120.500 0.036 0.000 2.083 114 R HA -0.143 4.197 4.340 0.000 0.000 0.237 114 R C 2.219 178.540 176.300 0.034 0.000 1.137 114 R CA 1.623 57.723 56.100 -0.001 0.000 0.951 114 R CB -0.418 29.781 30.300 -0.168 0.000 0.851 114 R HN 0.411 nan 8.270 nan 0.000 0.434 115 A N 0.919 123.708 122.820 -0.050 0.000 1.972 115 A HA -0.164 4.156 4.320 0.000 0.000 0.219 115 A C 1.600 179.202 177.584 0.031 0.000 1.169 115 A CA 1.760 53.697 52.037 -0.168 0.000 0.635 115 A CB -0.444 17.955 19.000 -1.002 0.000 0.810 115 A HN 0.408 nan 8.150 nan 0.000 0.446 116 D N -0.014 120.558 120.400 0.287 0.000 2.263 116 D HA -0.097 4.544 4.640 0.000 0.000 0.208 116 D C 1.635 178.184 176.300 0.416 0.000 0.971 116 D CA 0.743 55.070 54.000 0.545 0.000 0.867 116 D CB -0.279 40.844 40.800 0.538 0.000 0.929 116 D HN 0.552 nan 8.370 nan 0.000 0.492 117 I N 0.788 121.526 120.570 0.280 0.000 2.657 117 I HA -0.227 3.943 4.170 0.000 0.000 0.261 117 I C 2.100 178.296 176.117 0.132 0.000 1.212 117 I CA 0.450 61.867 61.300 0.194 0.000 1.453 117 I CB -0.086 37.999 38.000 0.142 0.000 1.092 117 I HN -0.122 nan 8.210 nan 0.000 0.452 118 S N 0.597 116.376 115.700 0.133 0.000 2.420 118 S HA -0.183 4.287 4.470 0.000 0.000 0.237 118 S C 1.710 176.320 174.600 0.016 0.000 1.023 118 S CA 1.404 59.636 58.200 0.053 0.000 0.991 118 S CB -0.407 62.864 63.200 0.118 0.000 0.792 118 S HN 0.407 nan 8.310 nan 0.000 0.488 119 F N 1.883 121.933 119.950 0.167 0.000 2.408 119 F HA -0.120 4.407 4.527 0.000 0.000 0.300 119 F C 2.745 178.586 175.800 0.069 0.000 1.090 119 F CA 1.121 59.186 58.000 0.108 0.000 1.427 119 F CB -0.711 38.351 39.000 0.105 0.000 1.070 119 F HN 0.287 nan 8.300 nan 0.000 0.549 120 T N -1.932 112.747 114.554 0.208 0.000 3.051 120 T HA -0.109 4.241 4.350 0.000 0.000 0.269 120 T C 1.296 176.045 174.700 0.082 0.000 1.127 120 T CA 0.596 62.770 62.100 0.123 0.000 1.107 120 T CB -0.198 68.714 68.868 0.072 0.000 0.898 120 T HN 0.202 nan 8.240 nan 0.000 0.517 121 R N 0.434 120.978 120.500 0.074 0.000 2.767 121 R HA 0.413 4.753 4.340 0.000 0.000 0.377 121 R C 1.387 177.726 176.300 0.065 0.000 1.151 121 R CA -0.295 55.833 56.100 0.047 0.000 1.046 121 R CB -0.267 30.041 30.300 0.012 0.000 1.404 121 R HN 0.321 nan 8.270 nan 0.000 0.580 122 L N 1.671 122.961 121.223 0.112 0.000 2.079 122 L HA -0.110 4.231 4.340 0.000 0.000 0.210 122 L C -0.753 176.168 176.870 0.084 0.000 1.081 122 L CA 1.984 56.903 54.840 0.130 0.000 0.752 122 L CB -0.807 41.377 42.059 0.209 0.000 0.896 122 L HN 0.060 nan 8.230 nan 0.000 0.433 123 P HA -0.171 nan 4.420 nan 0.000 0.216 123 P C 1.047 178.371 177.300 0.040 0.000 1.153 123 P CA 1.442 64.571 63.100 0.050 0.000 0.858 123 P CB -0.032 31.693 31.700 0.041 0.000 0.789 124 D N -0.830 119.591 120.400 0.035 0.000 2.144 124 D HA -0.119 4.521 4.640 0.000 0.000 0.199 124 D C 1.958 178.275 176.300 0.029 0.000 0.984 124 D CA 1.545 55.561 54.000 0.027 0.000 0.834 124 D CB -0.457 40.355 40.800 0.021 0.000 0.955 124 D HN 0.080 nan 8.370 nan 0.000 0.465 125 A N 1.110 123.950 122.820 0.033 0.000 1.930 125 A HA -0.128 4.192 4.320 0.000 0.000 0.217 125 A C 2.140 179.744 177.584 0.033 0.000 1.175 125 A CA 0.772 52.826 52.037 0.029 0.000 0.627 125 A CB -0.347 18.667 19.000 0.023 0.000 0.815 125 A HN 0.128 nan 8.150 nan 0.000 0.443 126 I N -0.382 120.213 120.570 0.041 0.000 2.439 126 I HA -0.136 4.034 4.170 0.000 0.000 0.251 126 I C 2.441 178.578 176.117 0.034 0.000 1.139 126 I CA 1.165 62.489 61.300 0.040 0.000 1.438 126 I CB -1.280 36.748 38.000 0.046 0.000 1.085 126 I HN 0.347 nan 8.210 nan 0.000 0.427 127 R N 0.569 121.088 120.500 0.032 0.000 2.073 127 R HA -0.088 4.252 4.340 0.000 0.000 0.229 127 R C 2.192 178.508 176.300 0.027 0.000 1.120 127 R CA 1.983 58.099 56.100 0.028 0.000 0.967 127 R CB -0.320 29.995 30.300 0.025 0.000 0.862 127 R HN 0.515 nan 8.270 nan 0.000 0.436 128 T N -4.317 110.254 114.554 0.028 0.000 3.015 128 T HA 0.202 4.552 4.350 0.000 0.000 0.250 128 T C 1.460 176.179 174.700 0.033 0.000 1.057 128 T CA 0.438 62.555 62.100 0.029 0.000 1.066 128 T CB 0.849 69.734 68.868 0.029 0.000 0.959 128 T HN 0.344 nan 8.240 nan 0.000 0.488 129 G N 1.983 110.801 108.800 0.031 0.000 2.155 129 G HA2 -0.222 3.738 3.960 0.000 0.000 0.257 129 G HA3 -0.222 3.738 3.960 0.000 0.000 0.257 129 G C 0.066 174.985 174.900 0.031 0.000 0.983 129 G CA 0.028 45.147 45.100 0.031 0.000 0.676 129 G HN 0.638 nan 8.290 nan 0.000 0.528 130 R N -0.056 120.462 120.500 0.031 0.000 2.854 130 R HA 0.572 4.912 4.340 0.000 0.000 0.271 130 R C -2.463 173.852 176.300 0.025 0.000 0.996 130 R CA -2.124 53.996 56.100 0.034 0.000 0.961 130 R CB 1.477 31.803 30.300 0.045 0.000 1.182 130 R HN 0.147 nan 8.270 nan 0.000 0.479 131 P HA 0.042 nan 4.420 nan 0.000 0.272 131 P C 0.140 177.475 177.300 0.058 0.000 1.223 131 P CA 0.057 63.179 63.100 0.036 0.000 0.784 131 P CB 0.883 32.607 31.700 0.041 0.000 0.923 132 T N 0.400 114.993 114.554 0.065 0.000 3.023 132 T HA 0.009 4.359 4.350 0.000 0.000 0.253 132 T C 1.324 176.068 174.700 0.074 0.000 1.038 132 T CA 0.041 62.170 62.100 0.049 0.000 0.962 132 T CB -0.769 68.110 68.868 0.018 0.000 1.018 132 T HN 0.294 nan 8.240 nan 0.000 0.521 133 Y N 2.181 122.494 120.300 0.022 0.000 2.114 133 Y HA -0.160 4.390 4.550 0.000 0.000 0.282 133 Y C 2.271 178.217 175.900 0.076 0.000 1.165 133 Y CA 2.455 60.599 58.100 0.073 0.000 1.148 133 Y CB -0.027 38.481 38.460 0.081 0.000 0.972 133 Y HN 0.365 nan 8.280 nan 0.000 0.504 134 E N -0.290 120.054 120.200 0.241 0.000 2.153 134 E HA -0.211 4.139 4.350 0.000 0.000 0.194 134 E C 2.175 178.774 176.600 -0.002 0.000 0.988 134 E CA 1.409 57.894 56.400 0.142 0.000 0.811 134 E CB -0.301 29.484 29.700 0.142 0.000 0.746 134 E HN 0.577 nan 8.360 nan 0.000 0.466 135 S N -0.032 115.653 115.700 -0.026 0.000 2.419 135 S HA -0.125 4.345 4.470 0.000 0.000 0.233 135 S C 1.894 176.401 174.600 -0.155 0.000 1.016 135 S CA 1.011 59.171 58.200 -0.067 0.000 0.974 135 S CB -0.310 62.862 63.200 -0.046 0.000 0.786 135 S HN 0.371 nan 8.310 nan 0.000 0.492 136 I N -1.175 119.227 120.570 -0.280 0.000 2.556 136 I HA 0.108 4.278 4.170 0.000 0.000 0.251 136 I C 1.709 177.464 176.117 -0.603 0.000 1.105 136 I CA 0.835 61.823 61.300 -0.519 0.000 1.436 136 I CB -0.033 37.490 38.000 -0.794 0.000 1.139 136 I HN 0.233 nan 8.210 nan 0.000 0.438 137 Y N -0.015 120.093 120.300 -0.320 0.000 2.449 137 Y HA 0.313 4.863 4.550 0.000 0.000 0.254 137 Y C 1.801 177.602 175.900 -0.165 0.000 1.140 137 Y CA 0.380 58.294 58.100 -0.309 0.000 1.272 137 Y CB 1.062 39.174 38.460 -0.580 0.000 1.114 137 Y HN 0.254 nan 8.280 nan 0.000 0.525 138 G N 0.242 109.041 108.800 -0.001 0.000 2.254 138 G HA2 -0.215 3.745 3.960 0.000 0.000 0.225 138 G HA3 -0.215 3.745 3.960 0.000 0.000 0.225 138 G C 0.163 175.092 174.900 0.048 0.000 1.003 138 G CA -0.186 44.923 45.100 0.015 0.000 0.622 138 G HN 0.268 nan 8.290 nan 0.000 0.507 139 K N 0.435 120.893 120.400 0.097 0.000 2.480 139 K HA 0.578 4.898 4.320 0.000 0.000 0.258 139 K C -2.895 173.826 176.600 0.202 0.000 0.990 139 K CA -2.200 54.154 56.287 0.111 0.000 0.857 139 K CB 2.779 35.322 32.500 0.072 0.000 1.384 139 K HN -0.048 nan 8.250 nan 0.000 0.446 140 P HA -0.014 nan 4.420 nan 0.000 0.271 140 P C 0.146 177.450 177.300 0.008 0.000 1.244 140 P CA -0.202 62.978 63.100 0.134 0.000 0.793 140 P CB 0.336 32.090 31.700 0.091 0.000 0.984 141 F N 0.776 120.457 119.950 -0.449 0.000 2.043 141 F HA -0.271 4.256 4.527 -0.000 0.000 0.297 141 F C 2.062 177.463 175.800 -0.666 0.000 1.121 141 F CA 1.832 59.250 58.000 -0.970 0.000 1.199 141 F CB -0.941 37.351 39.000 -1.181 0.000 0.968 141 F HN 0.297 nan 8.300 nan 0.000 0.478 142 Y N -0.097 120.095 120.300 -0.180 0.000 2.373 142 Y HA -0.114 4.436 4.550 0.000 0.000 0.293 142 Y C 2.379 178.179 175.900 -0.167 0.000 1.129 142 Y CA 1.172 59.149 58.100 -0.206 0.000 1.226 142 Y CB -0.404 38.040 38.460 -0.025 0.000 1.000 142 Y HN 0.167 nan 8.280 nan 0.000 0.549 143 E N -0.124 120.092 120.200 0.026 0.000 2.150 143 E HA -0.209 4.141 4.350 0.000 0.000 0.193 143 E C 1.420 177.990 176.600 -0.050 0.000 0.985 143 E CA 1.187 57.593 56.400 0.010 0.000 0.814 143 E CB -0.031 29.694 29.700 0.041 0.000 0.752 143 E HN 0.380 nan 8.360 nan 0.000 0.466 144 D N 0.437 120.771 120.400 -0.111 0.000 2.117 144 D HA -0.099 4.541 4.640 0.000 0.000 0.198 144 D C 1.840 178.010 176.300 -0.215 0.000 0.982 144 D CA 0.800 54.726 54.000 -0.123 0.000 0.828 144 D CB 0.072 40.847 40.800 -0.042 0.000 0.967 144 D HN 0.079 nan 8.370 nan 0.000 0.464 145 L N 0.024 121.037 121.223 -0.349 0.000 2.093 145 L HA -0.053 4.287 4.340 0.000 0.000 0.208 145 L C 2.534 179.316 176.870 -0.146 0.000 1.085 145 L CA 1.060 55.713 54.840 -0.310 0.000 0.755 145 L CB -0.638 41.169 42.059 -0.421 0.000 0.904 145 L HN 0.053 nan 8.230 nan 0.000 0.435 146 A N 0.262 123.026 122.820 -0.093 0.000 2.019 146 A HA -0.082 4.238 4.320 0.000 0.000 0.219 146 A C 2.204 179.762 177.584 -0.042 0.000 1.164 146 A CA 1.687 53.699 52.037 -0.043 0.000 0.644 146 A CB -0.753 18.238 19.000 -0.014 0.000 0.805 146 A HN 0.461 nan 8.150 nan 0.000 0.449 147 G N -2.125 106.642 108.800 -0.054 0.000 3.126 147 G HA2 0.225 4.185 3.960 0.000 0.000 0.224 147 G HA3 0.225 4.185 3.960 0.000 0.000 0.224 147 G C 0.621 175.489 174.900 -0.053 0.000 1.142 147 G CA -0.336 44.738 45.100 -0.043 0.000 0.759 147 G HN 0.211 nan 8.290 nan 0.000 0.550 148 R N 0.357 120.812 120.500 -0.075 0.000 2.443 148 R HA 0.238 4.578 4.340 0.000 0.000 0.287 148 R C -2.226 174.027 176.300 -0.078 0.000 1.425 148 R CA -1.529 54.523 56.100 -0.080 0.000 1.300 148 R CB 1.925 32.159 30.300 -0.110 0.000 1.129 148 R HN -0.010 nan 8.270 nan 0.000 0.577 149 P HA -0.193 nan 4.420 nan 0.000 0.217 149 P C 0.965 178.240 177.300 -0.043 0.000 1.148 149 P CA 1.151 64.227 63.100 -0.040 0.000 0.828 149 P CB 0.380 32.064 31.700 -0.027 0.000 0.783 150 D N -0.299 120.071 120.400 -0.050 0.000 2.160 150 D HA -0.204 4.436 4.640 0.000 0.000 0.189 150 D C 1.707 177.965 176.300 -0.069 0.000 1.003 150 D CA 1.553 55.521 54.000 -0.054 0.000 0.846 150 D CB -0.756 40.008 40.800 -0.059 0.000 0.949 150 D HN 0.080 nan 8.370 nan 0.000 0.446 151 L N -0.922 120.240 121.223 -0.100 0.000 2.131 151 L HA 0.041 4.381 4.340 0.000 0.000 0.206 151 L C 2.619 179.431 176.870 -0.097 0.000 1.087 151 L CA 0.447 55.208 54.840 -0.132 0.000 0.767 151 L CB -0.388 41.538 42.059 -0.223 0.000 0.917 151 L HN 0.006 nan 8.230 nan 0.000 0.441 152 R N 1.108 121.556 120.500 -0.087 0.000 2.094 152 R HA -0.199 4.141 4.340 0.000 0.000 0.239 152 R C 2.225 178.559 176.300 0.056 0.000 1.137 152 R CA 2.057 58.145 56.100 -0.018 0.000 0.943 152 R CB -0.684 29.604 30.300 -0.021 0.000 0.850 152 R HN 0.310 nan 8.270 nan 0.000 0.433 153 A N -0.360 122.467 122.820 0.011 0.000 1.898 153 A HA -0.151 4.169 4.320 0.000 0.000 0.216 153 A C 2.261 179.837 177.584 -0.012 0.000 1.181 153 A CA 2.008 54.048 52.037 0.006 0.000 0.620 153 A CB -1.001 17.992 19.000 -0.010 0.000 0.819 153 A HN 0.618 nan 8.150 nan 0.000 0.442 154 S N -1.195 114.487 115.700 -0.029 0.000 2.383 154 S HA -0.162 4.308 4.470 0.000 0.000 0.227 154 S C 1.855 176.403 174.600 -0.086 0.000 1.026 154 S CA 1.399 59.557 58.200 -0.071 0.000 0.981 154 S CB -0.697 62.452 63.200 -0.085 0.000 0.818 154 S HN 0.545 nan 8.310 nan 0.000 0.472 155 F N 3.135 122.985 119.950 -0.166 0.000 2.102 155 F HA -0.049 4.478 4.527 -0.000 0.000 0.298 155 F C 1.777 177.514 175.800 -0.106 0.000 1.105 155 F CA 1.987 59.895 58.000 -0.153 0.000 1.239 155 F CB -0.556 38.383 39.000 -0.101 0.000 0.991 155 F HN 0.133 nan 8.300 nan 0.000 0.474 156 D N -0.344 120.024 120.400 -0.053 0.000 2.144 156 D HA -0.134 4.506 4.640 0.000 0.000 0.199 156 D C 2.440 178.635 176.300 -0.175 0.000 0.984 156 D CA 1.552 55.483 54.000 -0.115 0.000 0.834 156 D CB -0.403 40.410 40.800 0.022 0.000 0.955 156 D HN 0.270 nan 8.370 nan 0.000 0.465 157 S N 0.116 115.725 115.700 -0.152 0.000 2.406 157 S HA 0.022 4.492 4.470 0.000 0.000 0.228 157 S C 2.153 176.635 174.600 -0.197 0.000 1.020 157 S CA 0.202 58.318 58.200 -0.139 0.000 0.965 157 S CB 0.049 63.189 63.200 -0.101 0.000 0.798 157 S HN 0.217 nan 8.310 nan 0.000 0.488 158 L N 1.054 122.067 121.223 -0.349 0.000 2.027 158 L HA -0.047 4.293 4.340 0.000 0.000 0.206 158 L C 2.185 178.893 176.870 -0.271 0.000 1.074 158 L CA 0.906 55.423 54.840 -0.539 0.000 0.745 158 L CB -0.453 40.949 42.059 -1.095 0.000 0.898 158 L HN 0.291 nan 8.230 nan 0.000 0.433 159 L N -0.341 120.660 121.223 -0.369 0.000 2.141 159 L HA -0.120 4.220 4.340 0.000 0.000 0.209 159 L C 2.083 178.910 176.870 -0.071 0.000 1.094 159 L CA 1.548 56.264 54.840 -0.207 0.000 0.763 159 L CB -1.042 40.785 42.059 -0.387 0.000 0.908 159 L HN 0.255 nan 8.230 nan 0.000 0.437 160 A N -1.262 121.512 122.820 -0.076 0.000 2.545 160 A HA 0.043 4.363 4.320 0.000 0.000 0.277 160 A C 2.063 179.627 177.584 -0.033 0.000 1.301 160 A CA 0.249 52.272 52.037 -0.023 0.000 0.935 160 A CB -0.806 18.160 19.000 -0.056 0.000 1.093 160 A HN 0.597 nan 8.150 nan 0.000 0.519 161 C N -1.691 117.606 119.300 -0.006 0.000 2.409 161 C HA -0.056 4.404 4.460 0.000 0.000 0.284 161 C C 1.416 176.414 174.990 0.014 0.000 1.354 161 C CA 1.438 60.474 59.018 0.030 0.000 1.787 161 C CB -0.644 27.178 27.740 0.138 0.000 1.900 161 C HN 0.523 nan 8.230 nan 0.000 0.520 162 D N -0.168 120.216 120.400 -0.026 0.000 2.363 162 D HA 0.042 4.682 4.640 0.000 0.000 0.214 162 D C 2.097 178.345 176.300 -0.087 0.000 1.093 162 D CA 0.209 54.164 54.000 -0.076 0.000 0.837 162 D CB -0.418 40.291 40.800 -0.153 0.000 0.948 162 D HN 0.679 nan 8.370 nan 0.000 0.507 163 Q N 0.208 119.991 119.800 -0.028 0.000 2.133 163 Q HA -0.225 4.115 4.340 0.000 0.000 0.208 163 Q C 0.565 176.636 176.000 0.118 0.000 0.991 163 Q CA 2.010 57.846 55.803 0.055 0.000 0.867 163 Q CB 0.152 28.864 28.738 -0.042 0.000 0.911 163 Q HN 0.178 nan 8.270 nan 0.000 0.417 164 D N -1.370 119.081 120.400 0.085 0.000 2.347 164 D HA -0.078 4.562 4.640 0.000 0.000 0.215 164 D C 1.345 177.686 176.300 0.068 0.000 0.976 164 D CA 1.047 55.117 54.000 0.117 0.000 0.884 164 D CB 0.614 41.477 40.800 0.105 0.000 0.915 164 D HN 0.361 nan 8.370 nan 0.000 0.526 165 V N -4.123 115.792 119.914 0.002 0.000 3.480 165 V HA 0.452 4.572 4.120 0.000 0.000 0.263 165 V C 1.837 177.860 176.094 -0.118 0.000 1.442 165 V CA 0.302 62.583 62.300 -0.033 0.000 1.053 165 V CB 0.084 31.886 31.823 -0.035 0.000 0.846 165 V HN 0.003 nan 8.190 nan 0.000 0.440 166 A N 0.557 123.216 122.820 -0.268 0.000 2.015 166 A HA 0.141 4.462 4.320 0.000 0.000 0.219 166 A C 1.742 178.960 177.584 -0.609 0.000 1.163 166 A CA 1.955 53.699 52.037 -0.489 0.000 0.646 166 A CB -0.768 17.779 19.000 -0.754 0.000 0.806 166 A HN 0.649 nan 8.150 nan 0.000 0.448 167 F N -0.490 119.349 119.950 -0.184 0.000 2.695 167 F HA 0.095 4.622 4.527 0.000 0.000 0.303 167 F C 1.455 177.104 175.800 -0.251 0.000 1.091 167 F CA -0.138 57.609 58.000 -0.421 0.000 1.300 167 F CB 0.223 38.931 39.000 -0.486 0.000 1.071 167 F HN 0.084 nan 8.300 nan 0.000 0.578 168 D N 1.157 121.560 120.400 0.005 0.000 2.084 168 D HA -0.174 4.466 4.640 0.000 0.000 0.194 168 D C 2.408 178.738 176.300 0.049 0.000 0.990 168 D CA 1.553 55.583 54.000 0.050 0.000 0.826 168 D CB -0.519 40.302 40.800 0.036 0.000 0.971 168 D HN 0.224 nan 8.370 nan 0.000 0.453 169 A N 1.605 124.426 122.820 0.002 0.000 1.865 169 A HA -0.123 4.197 4.320 0.000 0.000 0.217 169 A C -0.192 177.418 177.584 0.044 0.000 1.191 169 A CA 1.831 53.881 52.037 0.021 0.000 0.623 169 A CB -1.608 17.395 19.000 0.005 0.000 0.826 169 A HN 0.245 nan 8.150 nan 0.000 0.444 170 P HA -0.078 nan 4.420 nan 0.000 0.219 170 P C 1.565 179.034 177.300 0.282 0.000 1.150 170 P CA 1.831 64.959 63.100 0.047 0.000 0.814 170 P CB -0.160 31.403 31.700 -0.228 0.000 0.787 171 A N 0.887 123.909 122.820 0.336 0.000 1.902 171 A HA -0.032 4.288 4.320 0.000 0.000 0.217 171 A C 2.484 180.383 177.584 0.524 0.000 1.181 171 A CA 2.101 54.486 52.037 0.580 0.000 0.623 171 A CB -1.575 17.672 19.000 0.412 0.000 0.818 171 A HN 0.220 nan 8.150 nan 0.000 0.443 172 A N -0.571 122.424 122.820 0.293 0.000 2.067 172 A HA 0.257 4.577 4.320 0.000 0.000 0.219 172 A C 2.223 179.904 177.584 0.163 0.000 1.158 172 A CA 1.725 53.892 52.037 0.217 0.000 0.661 172 A CB -0.600 18.479 19.000 0.131 0.000 0.801 172 A HN 1.016 nan 8.150 nan 0.000 0.452 173 A N -2.484 120.428 122.820 0.155 0.000 2.178 173 A HA 0.351 4.671 4.320 0.000 0.000 0.211 173 A C 0.636 178.235 177.584 0.025 0.000 1.157 173 A CA 0.158 52.243 52.037 0.080 0.000 0.780 173 A CB -0.206 18.844 19.000 0.083 0.000 0.828 173 A HN 0.482 nan 8.150 nan 0.000 0.476 174 Y N 0.129 120.316 120.300 -0.187 0.000 2.420 174 Y HA 0.481 5.031 4.550 0.000 0.000 0.334 174 Y C -0.665 174.804 175.900 -0.718 0.000 1.094 174 Y CA -1.671 56.113 58.100 -0.526 0.000 1.126 174 Y CB 1.102 39.035 38.460 -0.877 0.000 1.217 174 Y HN 0.121 nan 8.280 nan 0.000 0.462 175 D N 3.874 123.607 120.400 -1.112 0.000 2.380 175 D HA 0.069 4.709 4.640 0.000 0.000 0.230 175 D C -0.608 175.363 176.300 -0.548 0.000 1.154 175 D CA -0.180 53.425 54.000 -0.658 0.000 0.859 175 D CB 0.205 40.697 40.800 -0.514 0.000 1.045 175 D HN 0.638 nan 8.370 nan 0.000 0.495 176 W N 2.458 123.804 121.300 0.077 0.000 3.290 176 W HA 0.072 4.732 4.660 -0.000 0.000 0.287 176 W C 2.043 178.709 176.519 0.244 0.000 1.288 176 W CA -0.387 57.073 57.345 0.192 0.000 1.725 176 W CB 0.213 29.779 29.460 0.177 0.000 1.103 176 W HN 0.295 nan 8.180 nan 0.000 0.670 177 T N 1.124 115.835 114.554 0.261 0.000 2.699 177 T HA -0.208 4.142 4.350 0.000 0.000 0.268 177 T C 1.348 176.114 174.700 0.109 0.000 1.036 177 T CA 1.468 63.643 62.100 0.125 0.000 1.147 177 T CB -0.244 68.635 68.868 0.018 0.000 0.862 177 T HN 0.116 nan 8.240 nan 0.000 0.446 178 N N 1.136 119.912 118.700 0.127 0.000 2.276 178 N HA 0.153 4.893 4.740 0.000 0.000 0.212 178 N C -0.735 174.893 175.510 0.196 0.000 1.127 178 N CA 0.074 53.194 53.050 0.117 0.000 0.834 178 N CB 0.658 39.179 38.487 0.057 0.000 1.014 178 N HN 0.216 nan 8.380 nan 0.000 0.491 179 V N 1.223 121.335 119.914 0.330 0.000 2.384 179 V HA 0.318 4.438 4.120 0.000 0.000 0.287 179 V C 1.179 177.452 176.094 0.299 0.000 1.020 179 V CA -0.573 61.924 62.300 0.328 0.000 0.850 179 V CB 2.404 34.507 31.823 0.467 0.000 0.987 179 V HN 0.053 nan 8.190 nan 0.000 0.436 180 R N 1.352 121.977 120.500 0.207 0.000 2.167 180 R HA 0.219 4.559 4.340 0.000 0.000 0.201 180 R C 0.392 176.762 176.300 0.117 0.000 1.024 180 R CA 0.279 56.482 56.100 0.172 0.000 1.053 180 R CB 0.418 30.814 30.300 0.159 0.000 0.987 180 R HN 0.683 nan 8.270 nan 0.000 0.493 181 H N 0.065 119.149 119.070 0.025 0.000 2.717 181 H HA 0.389 4.945 4.556 0.000 0.000 0.366 181 H C -1.432 173.884 175.328 -0.021 0.000 1.132 181 H CA -0.597 55.440 56.048 -0.019 0.000 1.180 181 H CB 2.275 32.029 29.762 -0.013 0.000 1.678 181 H HN -0.236 nan 8.280 nan 0.000 0.537 182 V N 5.631 125.339 119.914 -0.342 0.000 2.604 182 V HA 0.284 4.404 4.120 0.000 0.000 0.305 182 V C -0.083 175.931 176.094 -0.132 0.000 1.043 182 V CA -0.774 61.414 62.300 -0.185 0.000 0.888 182 V CB 2.147 33.785 31.823 -0.307 0.000 0.995 182 V HN 0.545 nan 8.190 nan 0.000 0.429 183 L N 3.604 124.818 121.223 -0.016 0.000 2.280 183 L HA 0.540 4.880 4.340 0.000 0.000 0.287 183 L C -0.821 176.004 176.870 -0.076 0.000 1.023 183 L CA -0.361 54.480 54.840 0.002 0.000 0.819 183 L CB 1.485 43.570 42.059 0.043 0.000 1.212 183 L HN 0.653 nan 8.230 nan 0.000 0.420 184 D N 4.238 124.584 120.400 -0.091 0.000 2.467 184 D HA 0.179 4.819 4.640 0.000 0.000 0.220 184 D C -0.531 175.757 176.300 -0.021 0.000 1.103 184 D CA -0.223 53.712 54.000 -0.108 0.000 0.886 184 D CB 1.245 41.954 40.800 -0.152 0.000 1.025 184 D HN 0.086 nan 8.370 nan 0.000 0.514 185 V N 3.362 123.275 119.914 -0.001 0.000 2.427 185 V HA 0.417 4.537 4.120 0.000 0.000 0.268 185 V C 1.477 177.669 176.094 0.163 0.000 1.046 185 V CA 0.137 62.484 62.300 0.078 0.000 0.970 185 V CB 0.789 32.616 31.823 0.007 0.000 1.001 185 V HN 0.835 nan 8.190 nan 0.000 0.476 186 G N 4.326 113.280 108.800 0.258 0.000 2.272 186 G HA2 -0.189 3.771 3.960 0.000 0.000 0.280 186 G HA3 -0.189 3.771 3.960 0.000 0.000 0.280 186 G C 0.828 175.839 174.900 0.185 0.000 1.067 186 G CA 0.120 45.388 45.100 0.279 0.000 0.902 186 G HN 1.324 nan 8.290 nan 0.000 0.500 187 G N -0.493 108.370 108.800 0.105 0.000 2.956 187 G HA2 0.494 4.454 3.960 0.000 0.000 0.207 187 G HA3 0.494 4.454 3.960 0.000 0.000 0.207 187 G C 1.735 176.663 174.900 0.047 0.000 1.162 187 G CA 1.382 46.517 45.100 0.058 0.000 0.796 187 G HN 2.058 nan 8.290 nan 0.000 0.527 188 G N 0.942 109.794 108.800 0.087 0.000 2.611 188 G HA2 -0.366 3.594 3.960 0.000 0.000 0.301 188 G HA3 -0.366 3.594 3.960 0.000 0.000 0.301 188 G C 1.057 175.968 174.900 0.019 0.000 1.233 188 G CA 0.562 45.705 45.100 0.072 0.000 0.993 188 G HN 0.402 nan 8.290 nan 0.000 0.553 189 K N 2.043 122.424 120.400 -0.031 0.000 2.525 189 K HA 0.299 4.619 4.320 0.000 0.000 0.192 189 K C 1.723 178.284 176.600 -0.066 0.000 1.029 189 K CA 0.982 57.225 56.287 -0.074 0.000 1.029 189 K CB -0.033 32.351 32.500 -0.192 0.000 0.814 189 K HN 1.926 nan 8.250 nan 0.000 0.503 190 G N 0.502 109.265 108.800 -0.061 0.000 2.134 190 G HA2 -0.225 3.735 3.960 0.000 0.000 0.209 190 G HA3 -0.225 3.735 3.960 0.000 0.000 0.209 190 G C 0.802 175.693 174.900 -0.016 0.000 0.993 190 G CA 0.026 45.121 45.100 -0.007 0.000 0.669 190 G HN 0.417 nan 8.290 nan 0.000 0.519 191 G N 0.191 108.884 108.800 -0.179 0.000 2.421 191 G HA2 -0.046 3.914 3.960 0.000 0.000 0.216 191 G HA3 -0.046 3.914 3.960 0.000 0.000 0.216 191 G C 1.480 176.251 174.900 -0.215 0.000 1.171 191 G CA 1.478 46.495 45.100 -0.138 0.000 0.775 191 G HN 0.631 nan 8.290 nan 0.000 0.543 192 F N 1.748 121.155 119.950 -0.906 0.000 2.134 192 F HA -0.007 4.520 4.527 0.000 0.000 0.299 192 F C 2.985 178.611 175.800 -0.291 0.000 1.097 192 F CA 0.831 58.417 58.000 -0.689 0.000 1.264 192 F CB 0.182 38.738 39.000 -0.740 0.000 1.001 192 F HN 0.270 nan 8.300 nan 0.000 0.479 193 A N 0.193 122.984 122.820 -0.048 0.000 1.902 193 A HA -0.152 4.168 4.320 0.000 0.000 0.217 193 A C 2.269 179.802 177.584 -0.086 0.000 1.181 193 A CA 1.600 53.560 52.037 -0.129 0.000 0.623 193 A CB -1.285 17.636 19.000 -0.133 0.000 0.818 193 A HN 0.459 nan 8.150 nan 0.000 0.443 194 A N -0.053 122.772 122.820 0.009 0.000 1.877 194 A HA 0.155 4.475 4.320 0.000 0.000 0.216 194 A C 2.519 180.119 177.584 0.027 0.000 1.186 194 A CA 2.120 54.179 52.037 0.037 0.000 0.620 194 A CB -1.104 18.000 19.000 0.173 0.000 0.822 194 A HN 1.114 nan 8.150 nan 0.000 0.443 195 A N -0.280 122.595 122.820 0.090 0.000 1.978 195 A HA -0.091 4.229 4.320 0.000 0.000 0.220 195 A C 2.081 179.682 177.584 0.029 0.000 1.170 195 A CA 1.600 53.699 52.037 0.103 0.000 0.636 195 A CB -0.605 18.508 19.000 0.188 0.000 0.810 195 A HN 0.527 nan 8.150 nan 0.000 0.448 196 I N -0.669 119.862 120.570 -0.064 0.000 2.406 196 I HA -0.175 3.995 4.170 0.000 0.000 0.249 196 I C 2.925 178.808 176.117 -0.390 0.000 1.122 196 I CA 0.785 61.869 61.300 -0.360 0.000 1.431 196 I CB -0.315 37.252 38.000 -0.721 0.000 1.087 196 I HN 0.335 nan 8.210 nan 0.000 0.424 197 A N 1.102 123.760 122.820 -0.269 0.000 1.858 197 A HA -0.198 4.122 4.320 0.000 0.000 0.216 197 A C 2.345 179.842 177.584 -0.145 0.000 1.190 197 A CA 1.413 53.316 52.037 -0.224 0.000 0.617 197 A CB -0.438 18.463 19.000 -0.164 0.000 0.827 197 A HN 0.204 nan 8.150 nan 0.000 0.443 198 R N -0.346 120.103 120.500 -0.085 0.000 2.096 198 R HA -0.117 4.223 4.340 0.000 0.000 0.240 198 R C 2.140 178.426 176.300 -0.023 0.000 1.139 198 R CA 1.933 58.010 56.100 -0.038 0.000 0.952 198 R CB -0.806 29.491 30.300 -0.004 0.000 0.854 198 R HN 0.592 nan 8.270 nan 0.000 0.436 199 R N -0.351 120.134 120.500 -0.025 0.000 2.153 199 R HA 0.135 4.475 4.340 0.000 0.000 0.218 199 R C 0.223 176.545 176.300 0.036 0.000 1.072 199 R CA 1.025 57.145 56.100 0.033 0.000 0.990 199 R CB 0.353 30.712 30.300 0.100 0.000 0.889 199 R HN 0.109 nan 8.270 nan 0.000 0.452 200 A N 0.294 123.068 122.820 -0.077 0.000 2.943 200 A HA 0.366 4.686 4.320 0.000 0.000 0.327 200 A C -2.266 175.230 177.584 -0.147 0.000 1.141 200 A CA -1.292 50.707 52.037 -0.063 0.000 0.773 200 A CB 0.897 19.782 19.000 -0.190 0.000 1.143 200 A HN -0.057 nan 8.150 nan 0.000 0.463 201 P HA -0.210 nan 4.420 nan 0.000 0.221 201 P C 1.219 178.502 177.300 -0.027 0.000 1.145 201 P CA 1.459 64.540 63.100 -0.031 0.000 0.795 201 P CB -0.113 31.601 31.700 0.024 0.000 0.775 202 H N -1.960 117.098 119.070 -0.019 0.000 2.555 202 H HA 0.086 4.642 4.556 0.000 0.000 0.269 202 H C 0.185 175.499 175.328 -0.022 0.000 0.988 202 H CA 0.265 56.309 56.048 -0.007 0.000 1.178 202 H CB -0.755 29.018 29.762 0.019 0.000 1.373 202 H HN -0.058 nan 8.280 nan 0.000 0.588 203 V N 1.804 121.416 119.914 -0.505 0.000 2.567 203 V HA 0.190 4.310 4.120 0.000 0.000 0.289 203 V C 0.390 176.318 176.094 -0.278 0.000 1.049 203 V CA -0.538 61.492 62.300 -0.450 0.000 0.969 203 V CB 1.687 33.157 31.823 -0.588 0.000 0.995 203 V HN 0.296 nan 8.190 nan 0.000 0.471 204 S N 2.132 117.687 115.700 -0.242 0.000 2.593 204 S HA 0.889 5.359 4.470 0.000 0.000 0.297 204 S C -0.146 174.071 174.600 -0.638 0.000 1.112 204 S CA -0.330 57.708 58.200 -0.270 0.000 1.043 204 S CB 1.778 64.968 63.200 -0.017 0.000 1.054 204 S HN 1.111 nan 8.310 nan 0.000 0.516 205 A N 1.355 123.831 122.820 -0.574 0.000 2.539 205 A HA 0.809 5.129 4.320 0.000 0.000 0.296 205 A C -0.874 176.537 177.584 -0.288 0.000 1.073 205 A CA -0.712 50.962 52.037 -0.604 0.000 0.700 205 A CB 1.598 20.374 19.000 -0.373 0.000 1.296 205 A HN 0.588 nan 8.150 nan 0.000 0.405 206 T N 1.188 115.672 114.554 -0.117 0.000 2.840 206 T HA 0.512 4.862 4.350 0.000 0.000 0.287 206 T C -0.809 173.889 174.700 -0.004 0.000 0.991 206 T CA -0.300 61.831 62.100 0.051 0.000 0.964 206 T CB 1.255 70.247 68.868 0.206 0.000 0.954 206 T HN 0.545 nan 8.240 nan 0.000 0.438 207 V N 4.557 124.466 119.914 -0.008 0.000 2.383 207 V HA 0.420 4.540 4.120 0.000 0.000 0.275 207 V C -0.178 175.924 176.094 0.013 0.000 1.036 207 V CA -0.754 61.542 62.300 -0.007 0.000 0.889 207 V CB 1.170 32.988 31.823 -0.008 0.000 0.985 207 V HN 0.670 nan 8.190 nan 0.000 0.459 208 L N 5.814 127.051 121.223 0.024 0.000 2.272 208 L HA 0.703 5.043 4.340 0.000 0.000 0.289 208 L C -0.127 176.757 176.870 0.023 0.000 1.032 208 L CA 0.836 55.691 54.840 0.025 0.000 0.810 208 L CB 0.786 42.871 42.059 0.043 0.000 1.205 208 L HN 0.659 nan 8.230 nan 0.000 0.422 209 E N 3.530 123.725 120.200 -0.009 0.000 2.456 209 E HA 0.451 4.801 4.350 0.000 0.000 0.278 209 E C -1.210 175.353 176.600 -0.061 0.000 1.034 209 E CA -0.680 55.705 56.400 -0.025 0.000 0.846 209 E CB 1.944 31.652 29.700 0.012 0.000 1.460 209 E HN 0.565 nan 8.360 nan 0.000 0.463 210 M N 0.539 120.099 119.600 -0.066 0.000 2.371 210 M HA 0.495 4.975 4.480 0.000 0.000 0.301 210 M C 0.483 176.767 176.300 -0.026 0.000 1.173 210 M CA -0.716 54.544 55.300 -0.067 0.000 1.020 210 M CB 0.843 33.393 32.600 -0.083 0.000 1.490 210 M HN 0.578 nan 8.290 nan 0.000 0.485 211 A N 0.603 123.410 122.820 -0.023 0.000 2.555 211 A HA 0.398 4.718 4.320 0.000 0.000 0.233 211 A C 1.181 178.766 177.584 0.000 0.000 1.060 211 A CA 0.857 52.889 52.037 -0.010 0.000 0.759 211 A CB -0.883 18.110 19.000 -0.011 0.000 0.995 211 A HN 1.148 nan 8.150 nan 0.000 0.506 212 G N 1.120 109.923 108.800 0.004 0.000 3.909 212 G HA2 -0.363 3.597 3.960 0.000 0.000 0.218 212 G HA3 -0.363 3.597 3.960 0.000 0.000 0.218 212 G C 1.342 176.255 174.900 0.021 0.000 1.404 212 G CA 1.206 46.312 45.100 0.011 0.000 0.905 212 G HN 1.335 nan 8.290 nan 0.000 0.589 213 T N 1.429 116.001 114.554 0.031 0.000 2.803 213 T HA -0.018 4.332 4.350 0.000 0.000 0.269 213 T C 2.377 177.097 174.700 0.032 0.000 1.052 213 T CA 1.946 64.072 62.100 0.043 0.000 1.136 213 T CB -0.274 68.632 68.868 0.064 0.000 0.864 213 T HN 0.405 nan 8.240 nan 0.000 0.467 214 V N 2.141 122.068 119.914 0.021 0.000 2.392 214 V HA -0.188 3.932 4.120 0.000 0.000 0.249 214 V C 2.309 178.418 176.094 0.024 0.000 1.059 214 V CA 1.774 64.086 62.300 0.019 0.000 1.051 214 V CB -0.485 31.343 31.823 0.008 0.000 0.658 214 V HN 0.501 nan 8.190 nan 0.000 0.455 215 D N -0.805 119.608 120.400 0.022 0.000 2.117 215 D HA -0.133 4.507 4.640 0.000 0.000 0.198 215 D C 2.187 178.508 176.300 0.036 0.000 0.982 215 D CA 1.705 55.719 54.000 0.024 0.000 0.828 215 D CB -0.314 40.496 40.800 0.017 0.000 0.967 215 D HN 0.344 nan 8.370 nan 0.000 0.464 216 T N 0.401 114.978 114.554 0.038 0.000 2.995 216 T HA 0.012 4.362 4.350 0.000 0.000 0.269 216 T C 1.843 176.588 174.700 0.076 0.000 1.091 216 T CA 0.974 63.103 62.100 0.049 0.000 1.128 216 T CB 0.068 68.956 68.868 0.033 0.000 0.891 216 T HN 0.166 nan 8.240 nan 0.000 0.492 217 A N 1.510 124.370 122.820 0.067 0.000 1.874 217 A HA 0.025 4.345 4.320 0.000 0.000 0.214 217 A C 2.338 179.992 177.584 0.116 0.000 1.189 217 A CA 0.882 52.974 52.037 0.092 0.000 0.615 217 A CB -0.360 18.674 19.000 0.056 0.000 0.830 217 A HN 0.352 nan 8.150 nan 0.000 0.443 218 R N -0.428 120.113 120.500 0.069 0.000 2.105 218 R HA -0.120 4.220 4.340 0.000 0.000 0.239 218 R C 2.565 178.894 176.300 0.050 0.000 1.135 218 R CA 1.556 57.685 56.100 0.048 0.000 0.967 218 R CB -0.382 29.935 30.300 0.028 0.000 0.861 218 R HN 0.559 nan 8.270 nan 0.000 0.442 219 S N -0.042 115.697 115.700 0.065 0.000 2.406 219 S HA -0.161 4.309 4.470 0.000 0.000 0.228 219 S C 1.791 176.442 174.600 0.085 0.000 1.020 219 S CA 0.758 58.993 58.200 0.059 0.000 0.965 219 S CB -0.180 63.054 63.200 0.057 0.000 0.798 219 S HN 0.470 nan 8.310 nan 0.000 0.488 220 Y N 1.698 122.000 120.300 0.003 0.000 2.220 220 Y HA 0.145 4.695 4.550 0.000 0.000 0.291 220 Y C 1.767 177.667 175.900 -0.000 0.000 1.129 220 Y CA 1.422 59.525 58.100 0.005 0.000 1.161 220 Y CB -0.327 38.140 38.460 0.011 0.000 0.997 220 Y HN 0.235 nan 8.280 nan 0.000 0.522 221 L N 0.154 121.348 121.223 -0.048 0.000 2.109 221 L HA -0.167 4.173 4.340 0.000 0.000 0.207 221 L C 2.338 179.124 176.870 -0.141 0.000 1.086 221 L CA 1.372 56.128 54.840 -0.141 0.000 0.760 221 L CB -0.449 41.605 42.059 -0.007 0.000 0.910 221 L HN 0.130 nan 8.230 nan 0.000 0.437 222 K N -0.045 120.308 120.400 -0.079 0.000 2.057 222 K HA -0.146 4.174 4.320 0.000 0.000 0.206 222 K C 1.609 178.156 176.600 -0.088 0.000 1.050 222 K CA 1.403 57.651 56.287 -0.065 0.000 0.935 222 K CB -0.182 32.300 32.500 -0.030 0.000 0.715 222 K HN 0.220 nan 8.250 nan 0.000 0.439 223 D N 1.010 121.345 120.400 -0.108 0.000 2.178 223 D HA -0.117 4.523 4.640 0.000 0.000 0.201 223 D C 1.554 177.757 176.300 -0.161 0.000 0.980 223 D CA 0.990 54.924 54.000 -0.110 0.000 0.842 223 D CB 0.022 40.770 40.800 -0.086 0.000 0.948 223 D HN 0.149 nan 8.370 nan 0.000 0.472 224 E N -0.500 119.540 120.200 -0.266 0.000 2.478 224 E HA 0.115 4.465 4.350 0.000 0.000 0.194 224 E C 1.413 177.916 176.600 -0.161 0.000 1.045 224 E CA 0.536 56.776 56.400 -0.267 0.000 0.868 224 E CB 0.512 29.939 29.700 -0.455 0.000 0.885 224 E HN 0.316 nan 8.360 nan 0.000 0.505 225 G N 1.414 110.138 108.800 -0.127 0.000 2.179 225 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 225 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 225 G C 0.734 175.588 174.900 -0.077 0.000 0.977 225 G CA 0.402 45.452 45.100 -0.084 0.000 0.641 225 G HN 0.311 nan 8.290 nan 0.000 0.533 226 L N 1.222 122.388 121.223 -0.094 0.000 2.783 226 L HA 0.282 4.622 4.340 0.000 0.000 0.236 226 L C 2.169 179.002 176.870 -0.061 0.000 1.225 226 L CA 0.392 55.185 54.840 -0.078 0.000 1.026 226 L CB 0.384 42.389 42.059 -0.090 0.000 1.314 226 L HN 0.158 nan 8.230 nan 0.000 0.489 227 S N -0.113 115.557 115.700 -0.051 0.000 2.382 227 S HA -0.141 4.329 4.470 0.000 0.000 0.228 227 S C 1.331 175.915 174.600 -0.027 0.000 1.027 227 S CA 1.192 59.372 58.200 -0.034 0.000 0.991 227 S CB -0.042 63.141 63.200 -0.027 0.000 0.823 227 S HN 0.517 nan 8.310 nan 0.000 0.469 228 D N 0.334 120.717 120.400 -0.028 0.000 2.340 228 D HA 0.095 4.735 4.640 0.000 0.000 0.220 228 D C 1.575 177.860 176.300 -0.025 0.000 1.039 228 D CA 0.370 54.358 54.000 -0.020 0.000 0.866 228 D CB 0.187 40.976 40.800 -0.017 0.000 0.913 228 D HN 0.365 nan 8.370 nan 0.000 0.523 229 R N -0.155 120.320 120.500 -0.042 0.000 2.344 229 R HA 0.183 4.523 4.340 0.000 0.000 0.209 229 R C 0.021 176.270 176.300 -0.084 0.000 0.886 229 R CA 0.195 56.258 56.100 -0.062 0.000 1.040 229 R CB 1.789 32.041 30.300 -0.080 0.000 1.114 229 R HN -0.118 nan 8.270 nan 0.000 0.547 230 V N 3.453 123.328 119.914 -0.066 0.000 2.462 230 V HA 0.119 4.239 4.120 0.000 0.000 0.288 230 V C -0.830 175.248 176.094 -0.027 0.000 1.020 230 V CA -1.184 61.076 62.300 -0.067 0.000 0.857 230 V CB 1.654 33.434 31.823 -0.073 0.000 1.013 230 V HN 0.162 nan 8.190 nan 0.000 0.431 231 D N 4.195 124.592 120.400 -0.005 0.000 2.229 231 D HA 0.562 5.202 4.640 0.000 0.000 0.249 231 D C -0.590 175.718 176.300 0.013 0.000 1.027 231 D CA -0.488 53.518 54.000 0.010 0.000 0.923 231 D CB 2.620 43.434 40.800 0.023 0.000 1.174 231 D HN 0.216 nan 8.370 nan 0.000 0.443 232 V N 0.963 120.885 119.914 0.014 0.000 2.513 232 V HA 0.402 4.522 4.120 0.000 0.000 0.299 232 V C -0.056 176.046 176.094 0.012 0.000 1.035 232 V CA -0.831 61.478 62.300 0.014 0.000 0.889 232 V CB 1.824 33.658 31.823 0.018 0.000 0.988 232 V HN 0.507 nan 8.190 nan 0.000 0.440 233 V N 3.510 123.430 119.914 0.011 0.000 2.588 233 V HA 0.383 4.503 4.120 0.000 0.000 0.304 233 V C -0.100 175.992 176.094 -0.003 0.000 1.042 233 V CA -0.699 61.604 62.300 0.005 0.000 0.877 233 V CB 1.924 33.752 31.823 0.007 0.000 0.996 233 V HN 0.977 nan 8.190 nan 0.000 0.425 234 E N 2.714 122.909 120.200 -0.008 0.000 2.316 234 E HA 0.600 4.950 4.350 0.000 0.000 0.275 234 E C 0.160 176.744 176.600 -0.026 0.000 1.029 234 E CA 0.296 56.685 56.400 -0.019 0.000 0.871 234 E CB 1.166 30.857 29.700 -0.016 0.000 1.022 234 E HN 0.923 nan 8.360 nan 0.000 0.418 235 G N 2.904 111.675 108.800 -0.048 0.000 2.488 235 G HA2 0.180 4.140 3.960 0.000 0.000 0.301 235 G HA3 0.180 4.140 3.960 0.000 0.000 0.301 235 G C -1.763 173.069 174.900 -0.113 0.000 1.339 235 G CA -0.642 44.425 45.100 -0.055 0.000 0.803 235 G HN 0.494 nan 8.290 nan 0.000 0.482 236 D N -0.004 120.339 120.400 -0.096 0.000 2.473 236 D HA 0.369 5.009 4.640 0.000 0.000 0.253 236 D C 0.904 177.158 176.300 -0.076 0.000 1.233 236 D CA -0.827 53.090 54.000 -0.138 0.000 0.908 236 D CB 0.999 41.785 40.800 -0.023 0.000 1.170 236 D HN 0.203 nan 8.370 nan 0.000 0.558 237 F N 2.294 122.156 119.950 -0.147 0.000 2.771 237 F HA 0.199 4.726 4.527 -0.000 0.000 0.299 237 F C 1.110 176.688 175.800 -0.370 0.000 1.177 237 F CA -0.382 57.466 58.000 -0.253 0.000 1.450 237 F CB -1.337 37.486 39.000 -0.297 0.000 1.114 237 F HN 0.153 nan 8.300 nan 0.000 0.587 238 F N 0.724 120.800 119.950 0.211 0.000 2.367 238 F HA 0.036 4.563 4.527 -0.000 0.000 0.298 238 F C 1.653 177.464 175.800 0.018 0.000 1.094 238 F CA 0.378 58.408 58.000 0.050 0.000 1.409 238 F CB -0.223 38.763 39.000 -0.023 0.000 1.064 238 F HN -0.118 nan 8.300 nan 0.000 0.528 239 E N 0.851 121.150 120.200 0.164 0.000 2.342 239 E HA 0.169 4.519 4.350 0.000 0.000 0.257 239 E C -2.231 174.405 176.600 0.059 0.000 1.150 239 E CA -2.122 54.332 56.400 0.091 0.000 0.926 239 E CB -0.521 29.214 29.700 0.059 0.000 1.074 239 E HN -0.121 nan 8.360 nan 0.000 0.449 240 P HA 0.011 nan 4.420 nan 0.000 0.265 240 P C -0.257 177.055 177.300 0.019 0.000 1.193 240 P CA 0.372 63.486 63.100 0.024 0.000 0.765 240 P CB 0.288 31.998 31.700 0.016 0.000 0.823 241 L N 5.947 127.178 121.223 0.013 0.000 2.439 241 L HA 0.148 4.488 4.340 0.000 0.000 0.269 241 L C -0.569 176.302 176.870 0.002 0.000 1.179 241 L CA -1.317 53.530 54.840 0.011 0.000 0.828 241 L CB 0.104 42.167 42.059 0.007 0.000 1.106 241 L HN 0.384 nan 8.230 nan 0.000 0.467 242 P HA -0.002 nan 4.420 nan 0.000 0.230 242 P C 0.233 177.517 177.300 -0.026 0.000 1.158 242 P CA 1.005 64.100 63.100 -0.010 0.000 0.769 242 P CB 0.481 32.177 31.700 -0.007 0.000 0.807 243 R N -1.275 119.206 120.500 -0.032 0.000 2.752 243 R HA 0.447 4.787 4.340 0.000 0.000 0.271 243 R C -0.576 175.693 176.300 -0.051 0.000 1.026 243 R CA -0.801 55.261 56.100 -0.065 0.000 0.901 243 R CB 1.928 32.155 30.300 -0.122 0.000 1.243 243 R HN -0.229 nan 8.270 nan 0.000 0.463 244 K N 0.170 120.529 120.400 -0.069 0.000 2.106 244 K HA 0.781 5.101 4.320 0.000 0.000 0.246 244 K C -1.092 175.493 176.600 -0.025 0.000 0.987 244 K CA -0.354 55.911 56.287 -0.037 0.000 0.904 244 K CB 1.829 34.312 32.500 -0.028 0.000 1.071 244 K HN 0.627 nan 8.250 nan 0.000 0.453 245 A N 0.544 123.381 122.820 0.028 0.000 2.597 245 A HA 0.237 4.557 4.320 0.000 0.000 0.292 245 A C -0.818 176.812 177.584 0.078 0.000 1.057 245 A CA -0.716 51.377 52.037 0.093 0.000 0.674 245 A CB 0.917 20.007 19.000 0.149 0.000 1.278 245 A HN 0.779 nan 8.150 nan 0.000 0.416 246 D N 0.334 120.799 120.400 0.108 0.000 2.289 246 D HA 0.274 4.914 4.640 0.000 0.000 0.207 246 D C 0.774 177.136 176.300 0.103 0.000 0.966 246 D CA 1.636 55.700 54.000 0.106 0.000 0.868 246 D CB 0.467 41.351 40.800 0.141 0.000 0.943 246 D HN 0.775 nan 8.370 nan 0.000 0.514 247 A N 0.858 123.737 122.820 0.098 0.000 2.374 247 A HA 0.632 4.952 4.320 0.000 0.000 0.305 247 A C -0.872 176.704 177.584 -0.014 0.000 1.053 247 A CA -0.533 51.527 52.037 0.039 0.000 0.726 247 A CB 1.476 20.549 19.000 0.123 0.000 1.229 247 A HN 0.012 nan 8.150 nan 0.000 0.431 248 I N 3.198 123.728 120.570 -0.066 0.000 2.436 248 I HA 0.388 4.558 4.170 0.000 0.000 0.289 248 I C -0.706 175.330 176.117 -0.135 0.000 1.010 248 I CA -0.349 60.902 61.300 -0.082 0.000 1.098 248 I CB 1.797 39.764 38.000 -0.055 0.000 1.266 248 I HN 0.520 nan 8.210 nan 0.000 0.434 249 I N 6.958 127.428 120.570 -0.166 0.000 2.392 249 I HA 0.382 4.552 4.170 0.000 0.000 0.295 249 I C -0.603 175.449 176.117 -0.108 0.000 0.985 249 I CA -0.644 60.533 61.300 -0.206 0.000 1.221 249 I CB 1.561 39.313 38.000 -0.413 0.000 1.366 249 I HN 0.357 nan 8.210 nan 0.000 0.467 250 L N 5.619 126.806 121.223 -0.059 0.000 2.417 250 L HA 0.274 4.614 4.340 0.000 0.000 0.259 250 L C -0.064 176.863 176.870 0.096 0.000 1.023 250 L CA -0.086 54.751 54.840 -0.004 0.000 0.901 250 L CB 1.385 43.410 42.059 -0.057 0.000 1.227 250 L HN 0.521 nan 8.230 nan 0.000 0.454 251 S N 2.774 118.612 115.700 0.230 0.000 2.420 251 S HA 0.476 4.946 4.470 0.000 0.000 0.313 251 S C 0.230 175.094 174.600 0.439 0.000 1.079 251 S CA -0.223 58.234 58.200 0.428 0.000 1.104 251 S CB -0.121 63.562 63.200 0.806 0.000 0.969 251 S HN 0.458 nan 8.310 nan 0.000 0.471 252 F N 2.911 122.975 119.950 0.190 0.000 3.027 252 F HA -0.211 4.316 4.527 0.000 0.000 0.276 252 F C 0.834 176.765 175.800 0.219 0.000 0.967 252 F CA 0.449 58.550 58.000 0.168 0.000 0.929 252 F CB -1.956 37.135 39.000 0.152 0.000 0.873 252 F HN 0.430 nan 8.300 nan 0.000 0.787 253 V N -0.691 119.388 119.914 0.275 0.000 2.870 253 V HA -0.042 4.078 4.120 0.000 0.000 0.232 253 V C 2.046 178.332 176.094 0.319 0.000 1.161 253 V CA 0.883 63.360 62.300 0.295 0.000 1.204 253 V CB -0.283 31.630 31.823 0.149 0.000 1.003 253 V HN 0.380 nan 8.190 nan 0.000 0.499 254 L N 1.247 122.606 121.223 0.228 0.000 2.129 254 L HA -0.221 4.119 4.340 0.000 0.000 0.212 254 L C 2.486 179.509 176.870 0.255 0.000 1.087 254 L CA 2.041 57.041 54.840 0.268 0.000 0.757 254 L CB -0.727 41.505 42.059 0.290 0.000 0.896 254 L HN 0.493 nan 8.230 nan 0.000 0.434 255 L N -2.540 118.795 121.223 0.188 0.000 2.265 255 L HA -0.147 4.193 4.340 0.000 0.000 0.215 255 L C 1.688 178.570 176.870 0.020 0.000 1.117 255 L CA 1.536 56.427 54.840 0.086 0.000 0.782 255 L CB -0.745 41.360 42.059 0.077 0.000 0.914 255 L HN 0.269 nan 8.230 nan 0.000 0.441 256 N N -1.190 117.518 118.700 0.013 0.000 2.573 256 N HA -0.030 4.710 4.740 0.000 0.000 0.187 256 N C -0.707 174.453 175.510 -0.584 0.000 1.107 256 N CA 0.576 53.441 53.050 -0.308 0.000 0.918 256 N CB 0.004 38.267 38.487 -0.373 0.000 0.966 256 N HN 0.411 nan 8.380 nan 0.000 0.448 257 W N 0.732 122.070 121.300 0.063 0.000 2.915 257 W HA 0.385 5.045 4.660 0.000 0.000 0.337 257 W C -2.273 174.211 176.519 -0.059 0.000 1.102 257 W CA -2.013 55.356 57.345 0.039 0.000 1.224 257 W CB 0.943 30.451 29.460 0.081 0.000 1.416 257 W HN -0.250 nan 8.180 nan 0.000 0.503 258 P HA -0.014 nan 4.420 nan 0.000 0.271 258 P C 0.455 177.688 177.300 -0.111 0.000 1.244 258 P CA 0.201 63.272 63.100 -0.047 0.000 0.793 258 P CB 1.187 32.817 31.700 -0.115 0.000 0.984 259 D N -0.301 120.055 120.400 -0.072 0.000 2.133 259 D HA -0.228 4.412 4.640 0.000 0.000 0.192 259 D C 1.839 178.131 176.300 -0.012 0.000 1.001 259 D CA 1.722 55.702 54.000 -0.033 0.000 0.844 259 D CB -0.813 39.994 40.800 0.012 0.000 0.944 259 D HN 0.630 nan 8.370 nan 0.000 0.447 260 H N -0.086 119.030 119.070 0.076 0.000 2.389 260 H HA -0.032 4.524 4.556 0.000 0.000 0.299 260 H C 1.034 176.420 175.328 0.097 0.000 1.081 260 H CA 1.191 57.281 56.048 0.070 0.000 1.345 260 H CB -0.229 29.567 29.762 0.056 0.000 1.393 260 H HN 0.092 nan 8.280 nan 0.000 0.520 261 D N 1.473 121.756 120.400 -0.195 0.000 2.149 261 D HA 0.008 4.648 4.640 0.000 0.000 0.201 261 D C 2.381 178.706 176.300 0.043 0.000 0.972 261 D CA 1.298 55.345 54.000 0.079 0.000 0.835 261 D CB -0.192 40.711 40.800 0.173 0.000 0.966 261 D HN 0.526 nan 8.370 nan 0.000 0.476 262 A N 0.703 123.534 122.820 0.018 0.000 1.930 262 A HA -0.098 4.222 4.320 0.000 0.000 0.217 262 A C 2.506 180.078 177.584 -0.020 0.000 1.175 262 A CA 0.892 52.923 52.037 -0.009 0.000 0.627 262 A CB -0.598 18.428 19.000 0.044 0.000 0.815 262 A HN 0.122 nan 8.150 nan 0.000 0.443 263 V N 0.269 120.194 119.914 0.019 0.000 2.358 263 V HA -0.234 3.886 4.120 0.000 0.000 0.246 263 V C 2.669 178.775 176.094 0.020 0.000 1.047 263 V CA 1.937 64.256 62.300 0.031 0.000 1.035 263 V CB -0.794 31.061 31.823 0.054 0.000 0.658 263 V HN 0.477 nan 8.190 nan 0.000 0.452 264 R N -0.281 120.247 120.500 0.047 0.000 2.091 264 R HA -0.121 4.219 4.340 0.000 0.000 0.238 264 R C 2.201 178.483 176.300 -0.030 0.000 1.136 264 R CA 1.751 57.891 56.100 0.067 0.000 0.959 264 R CB -0.619 29.801 30.300 0.200 0.000 0.856 264 R HN 0.463 nan 8.270 nan 0.000 0.437 265 I N 0.799 121.262 120.570 -0.178 0.000 2.163 265 I HA -0.270 3.900 4.170 0.000 0.000 0.240 265 I C 2.468 178.453 176.117 -0.221 0.000 1.081 265 I CA 1.070 62.145 61.300 -0.375 0.000 1.353 265 I CB -0.306 37.261 38.000 -0.722 0.000 1.054 265 I HN 0.082 nan 8.210 nan 0.000 0.407 266 L N 0.150 121.292 121.223 -0.136 0.000 2.081 266 L HA -0.255 4.085 4.340 0.000 0.000 0.212 266 L C 2.546 179.390 176.870 -0.044 0.000 1.080 266 L CA 1.640 56.441 54.840 -0.065 0.000 0.754 266 L CB -0.719 41.341 42.059 0.001 0.000 0.893 266 L HN 0.330 nan 8.230 nan 0.000 0.433 267 T N -1.583 112.953 114.554 -0.031 0.000 2.857 267 T HA -0.085 4.265 4.350 0.000 0.000 0.266 267 T C 1.993 176.681 174.700 -0.019 0.000 1.048 267 T CA 0.532 62.625 62.100 -0.011 0.000 1.139 267 T CB -0.056 68.817 68.868 0.008 0.000 0.874 267 T HN 0.146 nan 8.240 nan 0.000 0.455 268 R N 0.944 121.422 120.500 -0.035 0.000 2.105 268 R HA 0.017 4.357 4.340 0.000 0.000 0.239 268 R C 2.613 178.891 176.300 -0.037 0.000 1.135 268 R CA 0.687 56.768 56.100 -0.032 0.000 0.967 268 R CB -1.510 28.763 30.300 -0.045 0.000 0.861 268 R HN 0.422 nan 8.270 nan 0.000 0.442 269 C N -0.253 119.012 119.300 -0.058 0.000 2.466 269 C HA 0.074 4.534 4.460 0.000 0.000 0.278 269 C C 2.801 177.773 174.990 -0.031 0.000 1.288 269 C CA 0.493 59.480 59.018 -0.052 0.000 1.722 269 C CB -1.013 26.681 27.740 -0.075 0.000 2.017 269 C HN 0.527 nan 8.230 nan 0.000 0.488 270 A N 0.723 123.528 122.820 -0.024 0.000 1.933 270 A HA -0.208 4.112 4.320 0.000 0.000 0.218 270 A C 1.932 179.512 177.584 -0.006 0.000 1.175 270 A CA 1.686 53.716 52.037 -0.012 0.000 0.628 270 A CB -0.537 18.460 19.000 -0.005 0.000 0.814 270 A HN 0.715 nan 8.150 nan 0.000 0.444 271 E N -0.527 119.669 120.200 -0.006 0.000 2.274 271 E HA 0.041 4.391 4.350 0.000 0.000 0.194 271 E C 1.716 178.314 176.600 -0.003 0.000 0.996 271 E CA 0.720 57.119 56.400 -0.002 0.000 0.840 271 E CB -0.134 29.566 29.700 -0.000 0.000 0.772 271 E HN 0.604 nan 8.360 nan 0.000 0.491 272 A N 0.396 123.212 122.820 -0.007 0.000 2.308 272 A HA 0.124 4.444 4.320 0.000 0.000 0.217 272 A C 0.429 178.012 177.584 -0.001 0.000 1.216 272 A CA -0.252 51.781 52.037 -0.006 0.000 0.864 272 A CB 0.193 19.188 19.000 -0.008 0.000 0.902 272 A HN 0.037 nan 8.150 nan 0.000 0.499 273 L N 0.575 121.798 121.223 0.000 0.000 2.397 273 L HA 0.375 4.715 4.340 0.000 0.000 0.271 273 L C 0.402 177.280 176.870 0.012 0.000 1.148 273 L CA 0.031 54.876 54.840 0.008 0.000 0.825 273 L CB 0.755 42.818 42.059 0.006 0.000 1.117 273 L HN 0.328 nan 8.230 nan 0.000 0.456 274 E N 3.878 124.091 120.200 0.022 0.000 2.312 274 E HA 0.344 4.694 4.350 0.000 0.000 0.259 274 E C -2.251 174.363 176.600 0.024 0.000 1.122 274 E CA -1.573 54.841 56.400 0.023 0.000 0.922 274 E CB 0.507 30.226 29.700 0.032 0.000 1.109 274 E HN 0.395 nan 8.360 nan 0.000 0.442 275 P HA 0.040 nan 4.420 nan 0.000 0.262 275 P C 0.143 177.458 177.300 0.026 0.000 1.182 275 P CA 1.128 64.240 63.100 0.020 0.000 0.761 275 P CB 0.443 32.153 31.700 0.017 0.000 0.795 276 G N 1.947 110.762 108.800 0.024 0.000 2.179 276 G HA2 -0.173 3.787 3.960 0.000 0.000 0.260 276 G HA3 -0.173 3.787 3.960 0.000 0.000 0.260 276 G C 0.617 175.541 174.900 0.041 0.000 0.977 276 G CA -0.137 44.980 45.100 0.028 0.000 0.641 276 G HN 0.903 nan 8.290 nan 0.000 0.533 277 G N -0.615 108.210 108.800 0.042 0.000 2.507 277 G HA2 0.604 4.564 3.960 0.000 0.000 0.271 277 G HA3 0.604 4.564 3.960 0.000 0.000 0.271 277 G C -0.016 174.909 174.900 0.042 0.000 1.189 277 G CA -0.466 44.666 45.100 0.053 0.000 0.859 277 G HN 0.355 nan 8.290 nan 0.000 0.542 278 R N -0.402 120.125 120.500 0.044 0.000 2.807 278 R HA 0.435 4.775 4.340 0.000 0.000 0.276 278 R C -0.567 175.706 176.300 -0.045 0.000 0.979 278 R CA -0.934 55.174 56.100 0.014 0.000 0.928 278 R CB 1.991 32.330 30.300 0.065 0.000 1.191 278 R HN 0.677 nan 8.270 nan 0.000 0.471 279 I N 0.045 120.575 120.570 -0.066 0.000 2.412 279 I HA 0.450 4.620 4.170 0.000 0.000 0.296 279 I C -0.914 175.115 176.117 -0.147 0.000 0.987 279 I CA -0.562 60.676 61.300 -0.104 0.000 1.180 279 I CB 1.090 39.042 38.000 -0.081 0.000 1.340 279 I HN 0.329 nan 8.210 nan 0.000 0.455 280 L N 7.599 128.708 121.223 -0.189 0.000 2.287 280 L HA 0.531 4.871 4.340 0.000 0.000 0.287 280 L C -0.627 176.164 176.870 -0.131 0.000 1.022 280 L CA -0.609 54.114 54.840 -0.195 0.000 0.814 280 L CB 1.355 43.243 42.059 -0.285 0.000 1.217 280 L HN 0.615 nan 8.230 nan 0.000 0.420 281 I N 2.807 123.284 120.570 -0.155 0.000 2.312 281 I HA 0.179 4.349 4.170 0.000 0.000 0.290 281 I C -0.212 175.865 176.117 -0.067 0.000 1.008 281 I CA -0.400 60.800 61.300 -0.167 0.000 1.226 281 I CB 0.885 38.640 38.000 -0.408 0.000 1.371 281 I HN 0.503 nan 8.210 nan 0.000 0.468 282 H N 6.946 125.977 119.070 -0.066 0.000 2.597 282 H HA 0.589 5.145 4.556 0.000 0.000 0.303 282 H C -0.984 174.133 175.328 -0.352 0.000 1.057 282 H CA -0.157 55.874 56.048 -0.028 0.000 1.261 282 H CB 0.670 30.613 29.762 0.301 0.000 1.397 282 H HN 0.649 nan 8.280 nan 0.000 0.461 283 E N 2.974 122.829 120.200 -0.574 0.000 2.392 283 E HA 0.156 4.506 4.350 0.000 0.000 0.281 283 E C -1.271 175.155 176.600 -0.290 0.000 1.088 283 E CA -1.041 54.887 56.400 -0.786 0.000 0.850 283 E CB 1.531 31.001 29.700 -0.383 0.000 1.267 283 E HN 0.499 nan 8.360 nan 0.000 0.438 284 R N 2.167 122.591 120.500 -0.127 0.000 2.442 284 R HA 0.181 4.521 4.340 0.000 0.000 0.291 284 R C -0.593 175.807 176.300 0.166 0.000 1.069 284 R CA 0.627 56.784 56.100 0.096 0.000 1.022 284 R CB 0.358 30.795 30.300 0.228 0.000 0.976 284 R HN 0.601 nan 8.270 nan 0.000 0.443 285 D N 1.097 121.636 120.400 0.232 0.000 3.076 285 D HA 0.478 5.118 4.640 0.000 0.000 0.301 285 D C -1.140 175.365 176.300 0.341 0.000 1.260 285 D CA -0.370 53.873 54.000 0.405 0.000 1.027 285 D CB 1.284 42.349 40.800 0.442 0.000 1.370 285 D HN 0.434 nan 8.370 nan 0.000 0.602 286 D N -0.854 119.690 120.400 0.240 0.000 2.954 286 D HA 0.192 4.832 4.640 0.000 0.000 0.260 286 D C -0.716 175.596 176.300 0.019 0.000 1.072 286 D CA -0.472 53.560 54.000 0.054 0.000 0.735 286 D CB 0.994 41.714 40.800 -0.133 0.000 1.934 286 D HN 0.330 nan 8.370 nan 0.000 0.458 287 L N 2.568 123.799 121.223 0.012 0.000 2.485 287 L HA 0.036 4.376 4.340 0.000 0.000 0.275 287 L C 2.315 179.177 176.870 -0.013 0.000 1.207 287 L CA 0.021 54.879 54.840 0.029 0.000 0.855 287 L CB 0.437 42.515 42.059 0.031 0.000 1.114 287 L HN 0.542 nan 8.230 nan 0.000 0.485 288 H N 3.192 122.231 119.070 -0.051 0.000 2.352 288 H HA -0.193 4.363 4.556 0.000 0.000 0.299 288 H C 1.710 177.076 175.328 0.064 0.000 1.097 288 H CA 2.261 58.274 56.048 -0.058 0.000 1.311 288 H CB 0.414 30.175 29.762 -0.002 0.000 1.377 288 H HN 0.850 nan 8.280 nan 0.000 0.504 289 E N -0.110 120.114 120.200 0.040 0.000 2.265 289 E HA -0.134 4.216 4.350 0.000 0.000 0.196 289 E C 0.840 177.437 176.600 -0.006 0.000 0.996 289 E CA 1.009 57.410 56.400 0.003 0.000 0.832 289 E CB -0.082 29.629 29.700 0.018 0.000 0.756 289 E HN 0.411 nan 8.360 nan 0.000 0.491 290 N N 0.906 119.590 118.700 -0.027 0.000 2.230 290 N HA -0.008 4.732 4.740 0.000 0.000 0.202 290 N C 1.070 176.519 175.510 -0.101 0.000 1.119 290 N CA 0.764 53.792 53.050 -0.037 0.000 0.851 290 N CB 0.936 39.399 38.487 -0.040 0.000 0.990 290 N HN 0.280 nan 8.380 nan 0.000 0.497 291 S N -0.609 114.953 115.700 -0.230 0.000 2.558 291 S HA 0.119 4.589 4.470 0.000 0.000 0.217 291 S C 0.459 174.775 174.600 -0.475 0.000 0.975 291 S CA -0.227 57.600 58.200 -0.621 0.000 0.912 291 S CB -0.537 61.969 63.200 -1.158 0.000 0.776 291 S HN 0.049 nan 8.310 nan 0.000 0.526 292 F N 4.308 124.101 119.950 -0.262 0.000 2.659 292 F HA 0.398 4.925 4.527 -0.000 0.000 0.360 292 F C 0.543 176.298 175.800 -0.074 0.000 1.218 292 F CA -0.933 56.980 58.000 -0.144 0.000 1.317 292 F CB -1.029 37.885 39.000 -0.144 0.000 1.697 292 F HN 0.445 nan 8.300 nan 0.000 0.637 293 N N -2.406 116.323 118.700 0.049 0.000 2.494 293 N HA 0.236 4.976 4.740 0.000 0.000 0.270 293 N C 0.193 175.747 175.510 0.072 0.000 1.285 293 N CA -0.918 52.165 53.050 0.055 0.000 0.812 293 N CB 0.947 39.451 38.487 0.028 0.000 1.557 293 N HN 0.102 nan 8.380 nan 0.000 0.487 294 E N -0.063 120.170 120.200 0.054 0.000 2.204 294 E HA -0.213 4.137 4.350 0.000 0.000 0.195 294 E C 0.817 177.467 176.600 0.084 0.000 0.990 294 E CA 1.094 57.528 56.400 0.056 0.000 0.821 294 E CB -0.074 29.648 29.700 0.036 0.000 0.750 294 E HN 0.642 nan 8.360 nan 0.000 0.477 295 Q N 0.017 119.861 119.800 0.073 0.000 2.046 295 Q HA -0.136 4.204 4.340 0.000 0.000 0.200 295 Q C 1.941 178.020 176.000 0.133 0.000 0.975 295 Q CA 1.251 57.098 55.803 0.074 0.000 0.836 295 Q CB -0.147 28.454 28.738 -0.228 0.000 0.896 295 Q HN 0.249 nan 8.270 nan 0.000 0.428 296 F N 1.104 121.029 119.950 -0.041 0.000 2.128 296 F HA -0.198 4.329 4.527 -0.000 0.000 0.295 296 F C 2.565 178.369 175.800 0.006 0.000 1.100 296 F CA 1.805 59.794 58.000 -0.018 0.000 1.260 296 F CB -0.309 38.650 39.000 -0.069 0.000 1.009 296 F HN 0.088 nan 8.300 nan 0.000 0.476 297 T N -1.294 113.376 114.554 0.193 0.000 2.821 297 T HA -0.214 4.136 4.350 0.000 0.000 0.267 297 T C 1.765 176.469 174.700 0.007 0.000 1.046 297 T CA 1.218 63.370 62.100 0.087 0.000 1.139 297 T CB -0.876 68.037 68.868 0.075 0.000 0.871 297 T HN 0.652 nan 8.240 nan 0.000 0.454 298 E N 1.179 121.392 120.200 0.022 0.000 2.051 298 E HA -0.143 4.207 4.350 0.000 0.000 0.192 298 E C 2.271 178.859 176.600 -0.020 0.000 0.991 298 E CA 1.133 57.531 56.400 -0.004 0.000 0.799 298 E CB -0.560 29.145 29.700 0.009 0.000 0.748 298 E HN 0.443 nan 8.360 nan 0.000 0.449 299 L N 1.994 123.202 121.223 -0.026 0.000 2.109 299 L HA -0.070 4.270 4.340 0.000 0.000 0.207 299 L C 1.991 178.768 176.870 -0.155 0.000 1.086 299 L CA 2.334 57.126 54.840 -0.080 0.000 0.760 299 L CB -0.493 41.561 42.059 -0.008 0.000 0.910 299 L HN 0.160 nan 8.230 nan 0.000 0.437 300 D N -0.967 119.304 120.400 -0.216 0.000 2.117 300 D HA -0.207 4.433 4.640 0.000 0.000 0.198 300 D C 2.128 178.349 176.300 -0.131 0.000 0.982 300 D CA 1.433 55.285 54.000 -0.247 0.000 0.828 300 D CB -0.083 40.505 40.800 -0.354 0.000 0.967 300 D HN 0.417 nan 8.370 nan 0.000 0.464 301 L N -0.296 120.901 121.223 -0.043 0.000 2.217 301 L HA 0.029 4.369 4.340 0.000 0.000 0.211 301 L C 2.705 179.570 176.870 -0.007 0.000 1.107 301 L CA 0.508 55.387 54.840 0.065 0.000 0.783 301 L CB -0.287 41.895 42.059 0.206 0.000 0.919 301 L HN 0.030 nan 8.230 nan 0.000 0.442 302 R N -0.626 119.805 120.500 -0.116 0.000 2.081 302 R HA -0.133 4.207 4.340 0.000 0.000 0.235 302 R C 2.277 178.074 176.300 -0.838 0.000 1.131 302 R CA 1.215 56.894 56.100 -0.702 0.000 0.960 302 R CB -0.163 29.727 30.300 -0.683 0.000 0.856 302 R HN 0.243 nan 8.270 nan 0.000 0.436 303 M N 0.267 119.604 119.600 -0.438 0.000 2.175 303 M HA -0.119 4.361 4.480 0.000 0.000 0.264 303 M C 2.200 178.357 176.300 -0.238 0.000 1.063 303 M CA 1.121 56.234 55.300 -0.312 0.000 1.119 303 M CB -1.028 31.453 32.600 -0.199 0.000 1.377 303 M HN 0.124 nan 8.290 nan 0.000 0.415 304 L N -0.279 120.830 121.223 -0.191 0.000 2.012 304 L HA -0.114 4.226 4.340 0.000 0.000 0.210 304 L C 2.260 179.056 176.870 -0.124 0.000 1.073 304 L CA 1.725 56.493 54.840 -0.119 0.000 0.748 304 L CB -0.926 41.093 42.059 -0.065 0.000 0.891 304 L HN 0.100 nan 8.230 nan 0.000 0.431 305 V N -1.317 118.471 119.914 -0.210 0.000 2.878 305 V HA -0.097 4.023 4.120 0.000 0.000 0.250 305 V C 2.105 178.226 176.094 0.045 0.000 1.075 305 V CA 1.122 63.318 62.300 -0.172 0.000 1.096 305 V CB -0.165 31.372 31.823 -0.476 0.000 0.724 305 V HN 0.427 nan 8.190 nan 0.000 0.467 306 F N -1.213 118.565 119.950 -0.286 0.000 2.219 306 F HA 0.089 4.616 4.527 -0.000 0.000 0.294 306 F C 1.746 177.328 175.800 -0.363 0.000 1.086 306 F CA 0.886 58.681 58.000 -0.342 0.000 1.330 306 F CB 0.419 39.037 39.000 -0.637 0.000 1.047 306 F HN 0.100 nan 8.300 nan 0.000 0.495 307 L N -1.754 119.388 121.223 -0.134 0.000 3.327 307 L HA 0.322 4.662 4.340 0.000 0.000 0.299 307 L C 1.251 178.034 176.870 -0.146 0.000 1.201 307 L CA 0.397 55.102 54.840 -0.225 0.000 1.059 307 L CB 1.033 42.865 42.059 -0.378 0.000 1.488 307 L HN 0.173 nan 8.230 nan 0.000 0.609 308 G N 0.649 109.393 108.800 -0.094 0.000 2.168 308 G HA2 -0.255 3.705 3.960 0.000 0.000 0.257 308 G HA3 -0.255 3.705 3.960 0.000 0.000 0.257 308 G C 0.605 175.468 174.900 -0.062 0.000 0.997 308 G CA 0.230 45.300 45.100 -0.050 0.000 0.708 308 G HN 0.494 nan 8.290 nan 0.000 0.520 309 G N -0.955 107.776 108.800 -0.115 0.000 2.508 309 G HA2 0.897 4.857 3.960 0.000 0.000 0.278 309 G HA3 0.897 4.857 3.960 0.000 0.000 0.278 309 G C 0.040 174.885 174.900 -0.092 0.000 1.389 309 G CA 0.382 45.422 45.100 -0.099 0.000 1.050 309 G HN 1.849 nan 8.290 nan 0.000 0.522 310 A N -1.511 121.254 122.820 -0.092 0.000 2.583 310 A HA 0.521 4.841 4.320 0.000 0.000 0.298 310 A C -0.834 176.671 177.584 -0.132 0.000 1.055 310 A CA -0.651 51.321 52.037 -0.108 0.000 0.714 310 A CB 0.547 19.495 19.000 -0.088 0.000 1.277 310 A HN 0.644 nan 8.150 nan 0.000 0.406 311 L N 1.714 122.818 121.223 -0.197 0.000 2.397 311 L HA 0.449 4.789 4.340 0.000 0.000 0.271 311 L C 0.639 177.458 176.870 -0.085 0.000 1.148 311 L CA -0.080 54.624 54.840 -0.225 0.000 0.825 311 L CB 0.852 42.490 42.059 -0.702 0.000 1.117 311 L HN 0.786 nan 8.230 nan 0.000 0.456 312 R N 0.606 121.037 120.500 -0.114 0.000 2.589 312 R HA 0.377 4.717 4.340 0.000 0.000 0.293 312 R C -0.092 176.234 176.300 0.043 0.000 0.963 312 R CA -0.589 55.345 56.100 -0.276 0.000 0.905 312 R CB 1.963 31.620 30.300 -1.070 0.000 1.144 312 R HN 0.689 nan 8.270 nan 0.000 0.459 313 T N -0.896 113.703 114.554 0.076 0.000 2.726 313 T HA 0.074 4.424 4.350 0.000 0.000 0.294 313 T C 1.233 176.077 174.700 0.240 0.000 1.013 313 T CA -0.640 61.548 62.100 0.147 0.000 0.996 313 T CB 0.902 69.813 68.868 0.072 0.000 1.016 313 T HN 0.539 nan 8.240 nan 0.000 0.529 314 R N 0.669 121.326 120.500 0.261 0.000 2.091 314 R HA -0.102 4.238 4.340 0.000 0.000 0.238 314 R C 2.133 178.562 176.300 0.215 0.000 1.136 314 R CA 1.895 58.163 56.100 0.280 0.000 0.959 314 R CB -0.979 29.419 30.300 0.162 0.000 0.856 314 R HN 0.840 nan 8.270 nan 0.000 0.437 315 E N -0.141 120.135 120.200 0.126 0.000 2.072 315 E HA -0.124 4.226 4.350 0.000 0.000 0.191 315 E C 1.833 178.466 176.600 0.054 0.000 0.985 315 E CA 1.424 57.868 56.400 0.074 0.000 0.801 315 E CB -0.086 29.631 29.700 0.028 0.000 0.750 315 E HN 0.245 nan 8.360 nan 0.000 0.452 316 K N -0.707 119.698 120.400 0.008 0.000 2.155 316 K HA -0.097 4.223 4.320 0.000 0.000 0.203 316 K C 1.575 178.136 176.600 -0.065 0.000 1.052 316 K CA 0.960 57.201 56.287 -0.077 0.000 0.948 316 K CB -0.169 32.228 32.500 -0.171 0.000 0.728 316 K HN 0.186 nan 8.250 nan 0.000 0.448 317 W N 1.407 122.728 121.300 0.034 0.000 2.342 317 W HA -0.202 4.458 4.660 0.000 0.000 0.297 317 W C 1.679 178.209 176.519 0.018 0.000 1.213 317 W CA 0.600 57.961 57.345 0.026 0.000 1.251 317 W CB 0.015 29.493 29.460 0.029 0.000 1.136 317 W HN 0.145 nan 8.180 nan 0.000 0.526 318 D N -0.771 119.775 120.400 0.243 0.000 2.117 318 D HA -0.126 4.514 4.640 0.000 0.000 0.197 318 D C 2.337 178.700 176.300 0.104 0.000 0.987 318 D CA 1.766 55.854 54.000 0.146 0.000 0.829 318 D CB -1.004 39.855 40.800 0.099 0.000 0.961 318 D HN 0.246 nan 8.370 nan 0.000 0.460 319 G N 0.559 109.404 108.800 0.076 0.000 2.394 319 G HA2 -0.179 3.781 3.960 0.000 0.000 0.215 319 G HA3 -0.179 3.781 3.960 0.000 0.000 0.215 319 G C 1.672 176.603 174.900 0.051 0.000 1.165 319 G CA 0.186 45.312 45.100 0.045 0.000 0.784 319 G HN 0.186 nan 8.290 nan 0.000 0.535 320 L N 1.106 122.366 121.223 0.062 0.000 2.027 320 L HA 0.158 4.498 4.340 0.000 0.000 0.206 320 L C 3.193 180.132 176.870 0.114 0.000 1.074 320 L CA 1.903 56.785 54.840 0.069 0.000 0.745 320 L CB -0.469 41.613 42.059 0.039 0.000 0.898 320 L HN 0.242 nan 8.230 nan 0.000 0.433 321 A N -0.771 122.146 122.820 0.163 0.000 1.902 321 A HA -0.169 4.151 4.320 0.000 0.000 0.217 321 A C 2.437 180.066 177.584 0.076 0.000 1.181 321 A CA 1.772 53.884 52.037 0.126 0.000 0.623 321 A CB -1.117 17.959 19.000 0.126 0.000 0.818 321 A HN 0.495 nan 8.150 nan 0.000 0.443 322 A N -0.507 122.354 122.820 0.068 0.000 1.940 322 A HA -0.089 4.231 4.320 0.000 0.000 0.219 322 A C 2.374 179.982 177.584 0.041 0.000 1.176 322 A CA 2.067 54.133 52.037 0.047 0.000 0.631 322 A CB -0.825 18.201 19.000 0.042 0.000 0.814 322 A HN 0.462 nan 8.150 nan 0.000 0.446 323 S N -0.544 115.183 115.700 0.044 0.000 2.447 323 S HA 0.100 4.570 4.470 0.000 0.000 0.233 323 S C 1.737 176.360 174.600 0.038 0.000 1.006 323 S CA 0.901 59.124 58.200 0.039 0.000 0.957 323 S CB -0.161 63.064 63.200 0.041 0.000 0.773 323 S HN 0.782 nan 8.310 nan 0.000 0.507 324 A N 0.252 123.096 122.820 0.041 0.000 2.387 324 A HA 0.566 4.886 4.320 0.000 0.000 0.234 324 A C 1.293 178.892 177.584 0.026 0.000 1.253 324 A CA 0.327 52.383 52.037 0.033 0.000 0.894 324 A CB -0.529 18.492 19.000 0.034 0.000 0.963 324 A HN 0.748 nan 8.150 nan 0.000 0.508 325 G N -0.439 108.378 108.800 0.027 0.000 2.256 325 G HA2 -0.188 3.772 3.960 0.000 0.000 0.272 325 G HA3 -0.188 3.772 3.960 0.000 0.000 0.272 325 G C -0.222 174.691 174.900 0.021 0.000 1.076 325 G CA 0.619 45.732 45.100 0.022 0.000 0.882 325 G HN 0.545 nan 8.290 nan 0.000 0.497 326 L N -1.395 119.844 121.223 0.028 0.000 2.327 326 L HA 0.879 5.219 4.340 0.000 0.000 0.258 326 L C 0.389 177.278 176.870 0.032 0.000 1.024 326 L CA -1.581 53.274 54.840 0.025 0.000 0.825 326 L CB 2.343 44.417 42.059 0.025 0.000 1.386 326 L HN 0.306 nan 8.230 nan 0.000 0.417 327 V N -1.286 118.643 119.914 0.024 0.000 2.914 327 V HA 0.572 4.692 4.120 0.000 0.000 0.314 327 V C -0.364 175.740 176.094 0.018 0.000 1.084 327 V CA -0.883 61.434 62.300 0.027 0.000 0.963 327 V CB 1.901 33.736 31.823 0.021 0.000 1.025 327 V HN 0.381 nan 8.190 nan 0.000 0.432 328 V N 2.712 122.639 119.914 0.023 0.000 2.387 328 V HA 0.199 4.319 4.120 0.000 0.000 0.260 328 V C 1.347 177.440 176.094 -0.002 0.000 1.054 328 V CA 0.614 62.913 62.300 -0.002 0.000 0.967 328 V CB 0.246 32.072 31.823 0.005 0.000 1.036 328 V HN 1.166 nan 8.190 nan 0.000 0.481 329 E N 4.284 124.479 120.200 -0.010 0.000 2.170 329 E HA -0.004 4.346 4.350 0.000 0.000 0.191 329 E C 0.674 177.269 176.600 -0.010 0.000 0.981 329 E CA 0.750 57.146 56.400 -0.006 0.000 0.830 329 E CB 0.513 30.211 29.700 -0.003 0.000 0.775 329 E HN 0.887 nan 8.360 nan 0.000 0.470 330 E N -1.285 118.906 120.200 -0.016 0.000 2.388 330 E HA 0.316 4.666 4.350 0.000 0.000 0.281 330 E C -1.792 174.792 176.600 -0.026 0.000 1.046 330 E CA -0.868 55.522 56.400 -0.016 0.000 0.825 330 E CB 1.727 31.419 29.700 -0.014 0.000 1.243 330 E HN -0.061 nan 8.360 nan 0.000 0.438 331 V N 2.146 122.048 119.914 -0.021 0.000 2.569 331 V HA 0.506 4.626 4.120 0.000 0.000 0.301 331 V C -0.441 175.650 176.094 -0.005 0.000 1.044 331 V CA -0.752 61.533 62.300 -0.026 0.000 0.874 331 V CB 1.547 33.350 31.823 -0.033 0.000 1.002 331 V HN 0.620 nan 8.190 nan 0.000 0.424 332 R N 2.474 122.978 120.500 0.006 0.000 2.428 332 R HA 0.615 4.955 4.340 0.000 0.000 0.294 332 R C -0.629 175.687 176.300 0.028 0.000 1.000 332 R CA -0.805 55.306 56.100 0.018 0.000 0.960 332 R CB 1.415 31.731 30.300 0.027 0.000 1.076 332 R HN 0.559 nan 8.270 nan 0.000 0.475 333 Q N 1.656 121.472 119.800 0.026 0.000 2.235 333 Q HA 0.371 4.711 4.340 0.000 0.000 0.250 333 Q C -1.155 174.871 176.000 0.043 0.000 0.909 333 Q CA -0.089 55.734 55.803 0.033 0.000 0.910 333 Q CB 1.068 29.819 28.738 0.022 0.000 1.223 333 Q HN 0.289 nan 8.270 nan 0.000 0.432 334 L N 5.394 126.652 121.223 0.058 0.000 2.356 334 L HA 0.556 4.896 4.340 0.000 0.000 0.277 334 L C -2.282 174.623 176.870 0.058 0.000 0.996 334 L CA -1.779 53.102 54.840 0.067 0.000 0.822 334 L CB 1.681 43.806 42.059 0.111 0.000 1.256 334 L HN 0.631 nan 8.230 nan 0.000 0.413 335 P HA 0.174 nan 4.420 nan 0.000 0.284 335 P C -0.567 176.754 177.300 0.035 0.000 1.253 335 P CA -0.360 62.759 63.100 0.032 0.000 0.800 335 P CB 1.677 33.389 31.700 0.021 0.000 0.961 336 S N 2.576 118.298 115.700 0.036 0.000 2.429 336 S HA 0.417 4.887 4.470 0.000 0.000 0.302 336 S C -1.513 173.089 174.600 0.004 0.000 1.115 336 S CA -1.458 56.758 58.200 0.028 0.000 1.095 336 S CB 0.209 63.444 63.200 0.058 0.000 0.987 336 S HN 0.334 nan 8.310 nan 0.000 0.474 337 P HA 0.258 nan 4.420 nan 0.000 0.258 337 P C 0.327 177.610 177.300 -0.028 0.000 1.416 337 P CA -0.067 63.021 63.100 -0.020 0.000 0.927 337 P CB 0.445 32.129 31.700 -0.026 0.000 1.444 338 T N -1.408 113.126 114.554 -0.034 0.000 3.358 338 T HA 0.281 4.631 4.350 0.000 0.000 0.263 338 T C 0.586 175.271 174.700 -0.026 0.000 0.998 338 T CA 0.281 62.359 62.100 -0.038 0.000 1.130 338 T CB 0.225 69.051 68.868 -0.069 0.000 1.165 338 T HN -0.081 nan 8.240 nan 0.000 0.426 339 I N 3.197 123.740 120.570 -0.046 0.000 2.530 339 I HA 0.379 4.549 4.170 0.000 0.000 0.297 339 I C -2.459 173.669 176.117 0.019 0.000 1.011 339 I CA -2.695 58.581 61.300 -0.040 0.000 1.107 339 I CB 2.220 40.138 38.000 -0.136 0.000 1.285 339 I HN -0.017 nan 8.210 nan 0.000 0.436 340 P HA 0.023 nan 4.420 nan 0.000 0.266 340 P C -1.296 176.074 177.300 0.117 0.000 1.419 340 P CA 0.331 63.463 63.100 0.053 0.000 1.112 340 P CB -0.349 31.369 31.700 0.030 0.000 1.438 341 Y N 2.459 122.740 120.300 -0.032 0.000 2.301 341 Y HA 0.126 4.676 4.550 -0.000 0.000 0.334 341 Y C -0.518 175.387 175.900 0.008 0.000 1.158 341 Y CA -0.820 57.266 58.100 -0.023 0.000 1.266 341 Y CB 0.964 39.386 38.460 -0.064 0.000 1.153 341 Y HN 0.175 nan 8.280 nan 0.000 0.453 342 D N 5.756 126.065 120.400 -0.153 0.000 2.443 342 D HA 0.272 4.912 4.640 0.000 0.000 0.239 342 D C -0.119 176.169 176.300 -0.020 0.000 1.136 342 D CA 0.769 54.731 54.000 -0.063 0.000 0.879 342 D CB 1.588 42.340 40.800 -0.080 0.000 1.195 342 D HN 0.496 nan 8.370 nan 0.000 0.443 343 L N 0.330 121.604 121.223 0.084 0.000 2.277 343 L HA 0.492 4.832 4.340 0.000 0.000 0.254 343 L C -0.121 176.810 176.870 0.102 0.000 1.044 343 L CA -0.783 54.133 54.840 0.127 0.000 0.842 343 L CB 1.970 44.167 42.059 0.230 0.000 1.422 343 L HN 0.293 nan 8.230 nan 0.000 0.422 344 S N 1.165 116.920 115.700 0.092 0.000 2.569 344 S HA 0.565 5.035 4.470 0.000 0.000 0.280 344 S C -1.448 173.215 174.600 0.105 0.000 1.111 344 S CA -0.568 57.676 58.200 0.074 0.000 0.887 344 S CB 2.434 65.647 63.200 0.021 0.000 1.095 344 S HN 0.369 nan 8.310 nan 0.000 0.476 345 L N 3.081 124.352 121.223 0.080 0.000 2.324 345 L HA 0.528 4.868 4.340 0.000 0.000 0.274 345 L C -1.792 175.061 176.870 -0.028 0.000 1.012 345 L CA -0.691 54.191 54.840 0.070 0.000 0.859 345 L CB 0.292 42.411 42.059 0.101 0.000 1.224 345 L HN 0.596 nan 8.230 nan 0.000 0.429 346 L N 5.428 126.574 121.223 -0.128 0.000 2.312 346 L HA 0.466 4.806 4.340 0.000 0.000 0.281 346 L C 0.118 176.897 176.870 -0.153 0.000 1.070 346 L CA -0.275 54.448 54.840 -0.195 0.000 0.805 346 L CB 1.520 43.328 42.059 -0.417 0.000 1.174 346 L HN 0.207 nan 8.230 nan 0.000 0.434 347 V N 4.679 124.537 119.914 -0.095 0.000 2.357 347 V HA 0.443 4.563 4.120 0.000 0.000 0.284 347 V C -0.294 175.767 176.094 -0.055 0.000 1.018 347 V CA -0.490 61.779 62.300 -0.053 0.000 0.841 347 V CB 1.516 33.364 31.823 0.042 0.000 0.991 347 V HN 0.402 nan 8.190 nan 0.000 0.437 348 L N 4.544 125.729 121.223 -0.064 0.000 2.329 348 L HA 0.890 5.230 4.340 0.000 0.000 0.279 348 L C 0.313 177.172 176.870 -0.019 0.000 1.014 348 L CA 0.074 54.887 54.840 -0.044 0.000 0.814 348 L CB 1.744 43.770 42.059 -0.055 0.000 1.257 348 L HN 0.769 nan 8.230 nan 0.000 0.424 349 A N 4.126 126.943 122.820 -0.005 0.000 2.386 349 A HA 0.970 5.290 4.320 0.000 0.000 0.308 349 A C -2.690 174.897 177.584 0.006 0.000 1.128 349 A CA -1.801 50.238 52.037 0.003 0.000 0.789 349 A CB 0.997 20.002 19.000 0.007 0.000 1.325 349 A HN 0.486 nan 8.150 nan 0.000 0.437 350 P HA 0.318 nan 4.420 nan 0.000 0.268 350 P C -0.001 177.305 177.300 0.010 0.000 1.205 350 P CA 0.311 63.417 63.100 0.009 0.000 0.771 350 P CB 0.666 32.371 31.700 0.009 0.000 0.858 351 A N 0.000 122.828 122.820 0.013 0.000 2.254 351 A HA 0.000 4.320 4.320 0.000 0.000 0.244 351 A CA 0.000 52.045 52.037 0.013 0.000 0.836 351 A CB 0.000 19.010 19.000 0.017 0.000 0.831 351 A HN 0.000 nan 8.150 nan 0.000 0.486