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 2b2j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSDGNVAWIL ASTALVMLMV PGVGFFYAGM VRRKNAVNMI ALSFISLIIT DATA SEQUENCE VLLWIFYGYS VSFGNDISGI IGGLNYALLS GVKGEDLLFM MYQMMFAAVT DATA SEQUENCE IAILTSAIAE RAKVSSFILL SALWLTFVYA PFAHWLWGGG WLAKLGALDF DATA SEQUENCE AGGMVVHISS GFAALAVAMT IGKRAGFEEY SIEPHSIPLT LIGAALLWFG DATA SEQUENCE WFGFNGGSAL AANDVAINAV VVTNTSAAVA GFVWMVIGWI KGKPGSLGIV DATA SEQUENCE SGAIAGLAAI TPAAGFVDVK GAIVIGLVAG IVCYLAMDFR IKKKIDESLD DATA SEQUENCE AWAIHGIGGL WGSVAVGILA NPEVNGYAGL LFGNPQLLVS QLIAVASTTA DATA SEQUENCE YAFLVTLILA KAVDAAVGLR VSSQEEYVGL DLSQHEEVAY T 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.011 0.000 1.302 2 S N 2.025 117.723 115.700 -0.004 0.000 3.392 2 S HA -0.081 4.339 4.470 -0.084 0.000 0.693 2 S C -0.228 174.377 174.600 0.008 0.000 0.620 2 S CA 0.774 58.976 58.200 0.003 0.000 1.452 2 S CB -0.803 62.400 63.200 0.006 0.000 0.988 2 S HN 0.737 nan 8.310 nan 0.000 0.932 3 D N 4.069 124.474 120.400 0.008 0.000 2.133 3 D HA -0.045 4.545 4.640 -0.084 0.000 0.195 3 D C 2.119 178.435 176.300 0.026 0.000 0.997 3 D CA 1.965 55.972 54.000 0.012 0.000 0.840 3 D CB -0.849 39.957 40.800 0.009 0.000 0.947 3 D HN 0.791 nan 8.370 nan 0.000 0.452 4 G N 0.575 109.393 108.800 0.029 0.000 2.422 4 G HA2 -0.269 3.641 3.960 -0.084 0.000 0.218 4 G HA3 -0.269 3.641 3.960 -0.084 0.000 0.218 4 G C 1.631 176.584 174.900 0.087 0.000 1.146 4 G CA 0.540 45.669 45.100 0.048 0.000 0.769 4 G HN 0.173 nan 8.290 nan 0.000 0.547 5 N N 0.324 119.063 118.700 0.065 0.000 2.188 5 N HA -0.078 4.611 4.740 -0.084 0.000 0.184 5 N C 2.291 177.832 175.510 0.052 0.000 1.018 5 N CA 1.001 54.100 53.050 0.081 0.000 0.858 5 N CB -0.354 38.156 38.487 0.039 0.000 0.989 5 N HN 0.219 nan 8.380 nan 0.000 0.426 6 V N 1.322 121.248 119.914 0.020 0.000 2.453 6 V HA -0.079 3.991 4.120 -0.084 0.000 0.247 6 V C 2.392 178.482 176.094 -0.007 0.000 1.048 6 V CA 1.451 63.742 62.300 -0.016 0.000 1.049 6 V CB -0.913 30.900 31.823 -0.018 0.000 0.672 6 V HN 0.243 nan 8.190 nan 0.000 0.457 7 A N -0.045 122.801 122.820 0.043 0.000 1.851 7 A HA -0.299 3.971 4.320 -0.084 0.000 0.216 7 A C 2.181 179.835 177.584 0.118 0.000 1.195 7 A CA 2.111 54.190 52.037 0.069 0.000 0.622 7 A CB -1.018 18.037 19.000 0.092 0.000 0.831 7 A HN 0.759 nan 8.150 nan 0.000 0.444 8 W N 0.413 121.679 121.300 -0.056 0.000 2.338 8 W HA -0.194 4.411 4.660 -0.092 0.000 0.304 8 W C 1.492 177.945 176.519 -0.111 0.000 1.212 8 W CA 1.480 58.786 57.345 -0.065 0.000 1.264 8 W CB -0.065 29.362 29.460 -0.054 0.000 1.142 8 W HN 0.275 nan 8.180 nan 0.000 0.512 9 I N 0.862 121.215 120.570 -0.362 0.000 2.546 9 I HA -0.229 3.890 4.170 -0.084 0.000 0.255 9 I C 2.429 178.278 176.117 -0.448 0.000 1.163 9 I CA 1.021 61.959 61.300 -0.604 0.000 1.457 9 I CB -1.470 36.256 38.000 -0.457 0.000 1.092 9 I HN 0.106 nan 8.210 nan 0.000 0.434 10 L N 0.721 121.792 121.223 -0.253 0.000 2.017 10 L HA -0.186 4.104 4.340 -0.084 0.000 0.208 10 L C 2.806 179.557 176.870 -0.198 0.000 1.073 10 L CA 1.480 56.217 54.840 -0.171 0.000 0.745 10 L CB -0.535 41.473 42.059 -0.086 0.000 0.894 10 L HN 0.188 nan 8.230 nan 0.000 0.432 11 A N -0.785 121.905 122.820 -0.218 0.000 1.877 11 A HA -0.210 4.059 4.320 -0.084 0.000 0.216 11 A C 2.462 179.817 177.584 -0.383 0.000 1.186 11 A CA 2.118 54.027 52.037 -0.215 0.000 0.620 11 A CB -0.747 18.208 19.000 -0.076 0.000 0.822 11 A HN 0.384 nan 8.150 nan 0.000 0.443 12 S N -0.384 114.879 115.700 -0.729 0.000 2.383 12 S HA -0.147 4.273 4.470 -0.084 0.000 0.229 12 S C 2.002 176.458 174.600 -0.241 0.000 1.030 12 S CA 1.825 59.632 58.200 -0.655 0.000 1.002 12 S CB -0.564 62.046 63.200 -0.984 0.000 0.829 12 S HN 0.718 nan 8.310 nan 0.000 0.467 13 T N 2.176 116.608 114.554 -0.203 0.000 2.777 13 T HA -0.012 4.288 4.350 -0.084 0.000 0.266 13 T C 2.166 176.817 174.700 -0.081 0.000 1.040 13 T CA 1.178 63.266 62.100 -0.019 0.000 1.141 13 T CB -0.466 68.374 68.868 -0.047 0.000 0.868 13 T HN 0.475 nan 8.240 nan 0.000 0.444 14 A N 1.230 123.984 122.820 -0.110 0.000 1.902 14 A HA 0.020 4.290 4.320 -0.084 0.000 0.217 14 A C 2.286 179.816 177.584 -0.090 0.000 1.181 14 A CA 1.164 53.151 52.037 -0.084 0.000 0.623 14 A CB -0.833 18.132 19.000 -0.058 0.000 0.818 14 A HN 0.474 nan 8.150 nan 0.000 0.443 15 L N -0.562 120.581 121.223 -0.134 0.000 2.083 15 L HA -0.149 4.141 4.340 -0.084 0.000 0.209 15 L C 2.430 179.210 176.870 -0.150 0.000 1.083 15 L CA 0.988 55.728 54.840 -0.168 0.000 0.752 15 L CB -0.461 41.450 42.059 -0.247 0.000 0.899 15 L HN 0.250 nan 8.230 nan 0.000 0.433 16 V N -0.543 119.280 119.914 -0.152 0.000 2.548 16 V HA -0.258 3.812 4.120 -0.084 0.000 0.249 16 V C 2.387 178.339 176.094 -0.236 0.000 1.055 16 V CA 1.286 63.449 62.300 -0.227 0.000 1.065 16 V CB -0.394 31.240 31.823 -0.315 0.000 0.681 16 V HN 0.469 nan 8.190 nan 0.000 0.462 17 M N 0.220 119.710 119.600 -0.184 0.000 2.117 17 M HA -0.165 4.264 4.480 -0.084 0.000 0.262 17 M C 2.160 178.352 176.300 -0.180 0.000 1.065 17 M CA 2.118 57.307 55.300 -0.185 0.000 1.114 17 M CB -0.697 31.817 32.600 -0.143 0.000 1.361 17 M HN 0.394 nan 8.290 nan 0.000 0.408 18 L N 1.256 122.408 121.223 -0.118 0.000 2.127 18 L HA -0.167 4.123 4.340 -0.084 0.000 0.211 18 L C 2.213 179.024 176.870 -0.098 0.000 1.089 18 L CA 1.726 56.529 54.840 -0.060 0.000 0.757 18 L CB -0.578 41.516 42.059 0.059 0.000 0.899 18 L HN 0.365 nan 8.230 nan 0.000 0.434 19 M N -2.239 117.266 119.600 -0.159 0.000 2.358 19 M HA -0.169 4.261 4.480 -0.084 0.000 0.264 19 M C 1.960 178.095 176.300 -0.275 0.000 1.064 19 M CA 1.076 56.246 55.300 -0.217 0.000 1.093 19 M CB -0.383 32.013 32.600 -0.339 0.000 1.401 19 M HN 0.158 nan 8.290 nan 0.000 0.440 20 V N 1.215 120.951 119.914 -0.295 0.000 2.237 20 V HA -0.162 3.908 4.120 -0.084 0.000 0.245 20 V C -0.447 175.414 176.094 -0.389 0.000 1.046 20 V CA 1.981 64.085 62.300 -0.326 0.000 1.007 20 V CB -2.208 29.423 31.823 -0.320 0.000 0.638 20 V HN 0.295 nan 8.190 nan 0.000 0.445 21 P HA -0.093 nan 4.420 nan 0.000 0.221 21 P C 1.752 178.616 177.300 -0.727 0.000 1.150 21 P CA 1.875 64.551 63.100 -0.708 0.000 0.800 21 P CB -0.269 30.975 31.700 -0.761 0.000 0.787 22 G N 0.601 109.206 108.800 -0.325 0.000 2.442 22 G HA2 -0.223 3.686 3.960 -0.084 0.000 0.219 22 G HA3 -0.223 3.686 3.960 -0.084 0.000 0.219 22 G C 1.693 176.508 174.900 -0.143 0.000 1.141 22 G CA 0.673 45.722 45.100 -0.085 0.000 0.763 22 G HN 0.187 nan 8.290 nan 0.000 0.554 23 V N 1.398 121.146 119.914 -0.278 0.000 2.358 23 V HA -0.029 4.040 4.120 -0.084 0.000 0.246 23 V C 3.147 179.055 176.094 -0.311 0.000 1.047 23 V CA 1.863 63.951 62.300 -0.353 0.000 1.035 23 V CB -0.954 30.615 31.823 -0.424 0.000 0.658 23 V HN 0.436 nan 8.190 nan 0.000 0.452 24 G N -0.380 108.238 108.800 -0.304 0.000 2.469 24 G HA2 -0.264 3.646 3.960 -0.084 0.000 0.219 24 G HA3 -0.264 3.646 3.960 -0.084 0.000 0.219 24 G C 1.532 176.404 174.900 -0.046 0.000 1.150 24 G CA 1.087 46.075 45.100 -0.186 0.000 0.763 24 G HN 0.518 nan 8.290 nan 0.000 0.561 25 F N -0.636 119.395 119.950 0.135 0.000 2.163 25 F HA 0.103 4.562 4.527 -0.114 0.000 0.297 25 F C 2.316 178.202 175.800 0.143 0.000 1.094 25 F CA 0.478 58.561 58.000 0.139 0.000 1.290 25 F CB -0.398 38.682 39.000 0.134 0.000 1.017 25 F HN 0.112 nan 8.300 nan 0.000 0.483 26 F N 0.502 120.540 119.950 0.147 0.000 2.091 26 F HA -0.307 4.166 4.527 -0.089 0.000 0.299 26 F C 2.177 178.078 175.800 0.169 0.000 1.103 26 F CA 1.578 59.627 58.000 0.082 0.000 1.228 26 F CB -0.769 38.187 39.000 -0.074 0.000 0.984 26 F HN -0.092 nan 8.300 nan 0.000 0.477 27 Y N 0.228 120.580 120.300 0.086 0.000 2.220 27 Y HA 0.065 4.571 4.550 -0.074 0.000 0.291 27 Y C 2.653 178.550 175.900 -0.005 0.000 1.129 27 Y CA 0.465 58.548 58.100 -0.028 0.000 1.161 27 Y CB -1.676 36.812 38.460 0.046 0.000 0.997 27 Y HN 0.147 nan 8.280 nan 0.000 0.522 28 A N 0.317 123.291 122.820 0.257 0.000 1.917 28 A HA -0.201 4.069 4.320 -0.084 0.000 0.219 28 A C 2.636 180.382 177.584 0.270 0.000 1.182 28 A CA 2.047 54.237 52.037 0.255 0.000 0.633 28 A CB -1.478 17.702 19.000 0.300 0.000 0.819 28 A HN 0.465 nan 8.150 nan 0.000 0.448 29 G N -1.142 107.730 108.800 0.119 0.000 2.470 29 G HA2 -0.127 3.783 3.960 -0.084 0.000 0.220 29 G HA3 -0.127 3.783 3.960 -0.084 0.000 0.220 29 G C 1.464 176.316 174.900 -0.081 0.000 1.121 29 G CA 1.029 46.069 45.100 -0.100 0.000 0.766 29 G HN 0.530 nan 8.290 nan 0.000 0.553 30 M N 0.432 120.022 119.600 -0.016 0.000 2.541 30 M HA 0.172 4.602 4.480 -0.084 0.000 0.252 30 M C 0.986 177.314 176.300 0.046 0.000 1.125 30 M CA 0.059 55.345 55.300 -0.023 0.000 1.091 30 M CB 0.385 32.938 32.600 -0.079 0.000 1.420 30 M HN 0.126 nan 8.290 nan 0.000 0.486 31 V N -1.359 118.630 119.914 0.125 0.000 3.109 31 V HA 0.469 4.539 4.120 -0.084 0.000 0.317 31 V C 0.221 176.436 176.094 0.201 0.000 1.074 31 V CA -1.276 61.093 62.300 0.115 0.000 1.033 31 V CB 1.000 32.864 31.823 0.068 0.000 1.111 31 V HN 0.187 nan 8.190 nan 0.000 0.458 32 R N 0.436 120.992 120.500 0.094 0.000 2.694 32 R HA 0.229 4.519 4.340 -0.084 0.000 0.268 32 R C 1.705 177.948 176.300 -0.096 0.000 1.061 32 R CA 0.192 56.326 56.100 0.058 0.000 1.133 32 R CB 0.213 30.529 30.300 0.026 0.000 1.020 32 R HN 0.823 nan 8.270 nan 0.000 0.475 33 R N 2.431 122.836 120.500 -0.159 0.000 2.139 33 R HA -0.215 4.074 4.340 -0.084 0.000 0.243 33 R C 1.309 177.504 176.300 -0.174 0.000 1.145 33 R CA 2.181 58.088 56.100 -0.323 0.000 0.976 33 R CB -0.017 30.238 30.300 -0.076 0.000 0.866 33 R HN 0.570 nan 8.270 nan 0.000 0.449 34 K N -1.142 119.196 120.400 -0.103 0.000 2.486 34 K HA -0.006 4.264 4.320 -0.084 0.000 0.194 34 K C 0.396 176.955 176.600 -0.069 0.000 1.033 34 K CA 0.997 57.237 56.287 -0.078 0.000 1.004 34 K CB 0.234 32.686 32.500 -0.079 0.000 0.798 34 K HN 0.161 nan 8.250 nan 0.000 0.495 35 N N 0.212 118.865 118.700 -0.079 0.000 2.160 35 N HA 0.147 4.836 4.740 -0.084 0.000 0.226 35 N C 0.962 176.443 175.510 -0.049 0.000 1.256 35 N CA 0.417 53.442 53.050 -0.043 0.000 0.890 35 N CB 1.119 39.591 38.487 -0.024 0.000 1.116 35 N HN 0.236 nan 8.380 nan 0.000 0.517 36 A N 0.870 123.621 122.820 -0.116 0.000 1.865 36 A HA -0.115 4.155 4.320 -0.084 0.000 0.217 36 A C 2.231 179.778 177.584 -0.062 0.000 1.191 36 A CA 1.579 53.574 52.037 -0.070 0.000 0.623 36 A CB -0.751 18.136 19.000 -0.188 0.000 0.826 36 A HN 0.046 nan 8.150 nan 0.000 0.444 37 V N 0.827 120.654 119.914 -0.145 0.000 2.332 37 V HA -0.290 3.779 4.120 -0.084 0.000 0.248 37 V C 2.448 178.398 176.094 -0.242 0.000 1.055 37 V CA 2.443 64.616 62.300 -0.212 0.000 1.038 37 V CB -1.209 30.460 31.823 -0.256 0.000 0.651 37 V HN 0.799 nan 8.190 nan 0.000 0.450 38 N N -0.178 118.449 118.700 -0.121 0.000 2.069 38 N HA -0.235 4.455 4.740 -0.084 0.000 0.191 38 N C 1.702 177.187 175.510 -0.042 0.000 1.031 38 N CA 1.921 54.966 53.050 -0.008 0.000 0.852 38 N CB -0.273 38.305 38.487 0.152 0.000 1.018 38 N HN 0.300 nan 8.380 nan 0.000 0.423 39 M N 0.054 119.642 119.600 -0.020 0.000 2.159 39 M HA 0.037 4.467 4.480 -0.084 0.000 0.263 39 M C 1.577 177.888 176.300 0.019 0.000 1.063 39 M CA 1.327 56.634 55.300 0.012 0.000 1.110 39 M CB -0.242 32.403 32.600 0.075 0.000 1.374 39 M HN 0.305 nan 8.290 nan 0.000 0.411 40 I N -1.096 119.474 120.570 -0.000 0.000 2.235 40 I HA -0.176 3.943 4.170 -0.084 0.000 0.241 40 I C 2.377 178.480 176.117 -0.024 0.000 1.085 40 I CA 0.912 62.214 61.300 0.003 0.000 1.378 40 I CB -0.935 37.074 38.000 0.016 0.000 1.076 40 I HN 0.282 nan 8.210 nan 0.000 0.415 41 A N 1.496 124.198 122.820 -0.196 0.000 1.927 41 A HA -0.236 4.033 4.320 -0.084 0.000 0.220 41 A C 2.341 179.917 177.584 -0.013 0.000 1.185 41 A CA 1.768 53.670 52.037 -0.226 0.000 0.639 41 A CB -1.095 17.635 19.000 -0.450 0.000 0.820 41 A HN 0.409 nan 8.150 nan 0.000 0.451 42 L N 0.213 121.402 121.223 -0.057 0.000 2.012 42 L HA -0.243 4.047 4.340 -0.084 0.000 0.210 42 L C 3.093 179.955 176.870 -0.014 0.000 1.073 42 L CA 1.853 56.608 54.840 -0.141 0.000 0.748 42 L CB -0.607 41.237 42.059 -0.358 0.000 0.891 42 L HN 0.679 nan 8.230 nan 0.000 0.431 43 S N -0.488 115.233 115.700 0.035 0.000 2.399 43 S HA -0.162 4.258 4.470 -0.084 0.000 0.231 43 S C 1.857 176.478 174.600 0.036 0.000 1.022 43 S CA 0.884 59.090 58.200 0.010 0.000 0.983 43 S CB -0.698 62.451 63.200 -0.084 0.000 0.803 43 S HN 0.239 nan 8.310 nan 0.000 0.480 44 F N 1.815 121.709 119.950 -0.094 0.000 2.146 44 F HA 0.211 4.687 4.527 -0.085 0.000 0.298 44 F C 2.231 178.027 175.800 -0.006 0.000 1.096 44 F CA 0.320 58.283 58.000 -0.062 0.000 1.275 44 F CB -0.633 38.331 39.000 -0.059 0.000 1.008 44 F HN 0.170 nan 8.300 nan 0.000 0.480 45 I N -0.907 119.804 120.570 0.235 0.000 2.226 45 I HA -0.311 3.809 4.170 -0.084 0.000 0.245 45 I C 2.390 178.620 176.117 0.189 0.000 1.100 45 I CA 1.236 62.665 61.300 0.214 0.000 1.374 45 I CB -0.634 37.536 38.000 0.284 0.000 1.057 45 I HN 0.011 nan 8.210 nan 0.000 0.413 46 S N 0.882 116.714 115.700 0.221 0.000 2.365 46 S HA -0.221 4.199 4.470 -0.084 0.000 0.225 46 S C 1.918 176.524 174.600 0.009 0.000 1.039 46 S CA 1.522 59.811 58.200 0.148 0.000 1.033 46 S CB -0.502 62.781 63.200 0.139 0.000 0.887 46 S HN 0.316 nan 8.310 nan 0.000 0.447 47 L N 1.886 123.086 121.223 -0.038 0.000 1.989 47 L HA -0.055 4.235 4.340 -0.084 0.000 0.211 47 L C 2.000 178.839 176.870 -0.052 0.000 1.071 47 L CA 1.642 56.423 54.840 -0.099 0.000 0.749 47 L CB -0.660 41.299 42.059 -0.167 0.000 0.890 47 L HN 0.290 nan 8.230 nan 0.000 0.431 48 I N -0.047 120.523 120.570 -0.001 0.000 2.127 48 I HA -0.342 3.778 4.170 -0.084 0.000 0.241 48 I C 2.447 178.579 176.117 0.026 0.000 1.075 48 I CA 2.148 63.461 61.300 0.022 0.000 1.334 48 I CB -0.512 37.523 38.000 0.058 0.000 1.040 48 I HN 0.427 nan 8.210 nan 0.000 0.405 49 I N -1.722 118.868 120.570 0.033 0.000 2.361 49 I HA -0.195 3.925 4.170 -0.084 0.000 0.251 49 I C 2.356 178.481 176.117 0.012 0.000 1.133 49 I CA 1.493 62.809 61.300 0.027 0.000 1.413 49 I CB -1.056 36.948 38.000 0.005 0.000 1.073 49 I HN 0.111 nan 8.210 nan 0.000 0.424 50 T N 1.578 116.121 114.554 -0.018 0.000 2.737 50 T HA -0.053 4.247 4.350 -0.084 0.000 0.265 50 T C 2.148 176.859 174.700 0.018 0.000 1.038 50 T CA 1.635 63.714 62.100 -0.035 0.000 1.144 50 T CB -0.325 68.467 68.868 -0.126 0.000 0.866 50 T HN 0.219 nan 8.240 nan 0.000 0.434 51 V N 1.963 121.873 119.914 -0.006 0.000 2.282 51 V HA -0.187 3.882 4.120 -0.084 0.000 0.249 51 V C 2.516 178.673 176.094 0.105 0.000 1.057 51 V CA 1.681 64.002 62.300 0.034 0.000 1.032 51 V CB -0.806 31.016 31.823 -0.002 0.000 0.645 51 V HN 0.442 nan 8.190 nan 0.000 0.447 52 L N -0.881 120.392 121.223 0.082 0.000 2.017 52 L HA -0.192 4.097 4.340 -0.084 0.000 0.208 52 L C 2.431 179.399 176.870 0.164 0.000 1.073 52 L CA 1.567 56.473 54.840 0.109 0.000 0.745 52 L CB -0.639 41.476 42.059 0.094 0.000 0.894 52 L HN 0.295 nan 8.230 nan 0.000 0.432 53 L N -1.533 119.750 121.223 0.102 0.000 2.093 53 L HA -0.232 4.057 4.340 -0.084 0.000 0.208 53 L C 2.530 179.308 176.870 -0.154 0.000 1.085 53 L CA 1.285 56.081 54.840 -0.073 0.000 0.755 53 L CB -0.642 41.325 42.059 -0.154 0.000 0.904 53 L HN 0.512 nan 8.230 nan 0.000 0.435 54 W N 1.472 122.679 121.300 -0.156 0.000 2.333 54 W HA -0.245 4.370 4.660 -0.076 0.000 0.316 54 W C 2.288 178.824 176.519 0.028 0.000 1.215 54 W CA 1.779 59.081 57.345 -0.072 0.000 1.278 54 W CB -0.101 29.342 29.460 -0.028 0.000 1.154 54 W HN 0.081 nan 8.180 nan 0.000 0.486 55 I N -0.587 120.103 120.570 0.201 0.000 2.133 55 I HA -0.353 3.767 4.170 -0.084 0.000 0.238 55 I C 2.600 178.821 176.117 0.174 0.000 1.074 55 I CA 1.636 63.016 61.300 0.132 0.000 1.342 55 I CB -1.284 36.795 38.000 0.131 0.000 1.053 55 I HN -0.087 nan 8.210 nan 0.000 0.404 56 F N 1.404 121.354 119.950 -0.001 0.000 2.045 56 F HA -0.423 4.053 4.527 -0.085 0.000 0.297 56 F C 2.257 178.134 175.800 0.128 0.000 1.114 56 F CA 2.348 60.386 58.000 0.063 0.000 1.207 56 F CB 0.049 39.099 39.000 0.083 0.000 0.964 56 F HN 0.301 nan 8.300 nan 0.000 0.486 57 Y N -3.825 116.516 120.300 0.068 0.000 2.633 57 Y HA 0.366 4.867 4.550 -0.082 0.000 0.298 57 Y C 1.493 177.282 175.900 -0.185 0.000 0.951 57 Y CA 0.166 58.200 58.100 -0.110 0.000 1.079 57 Y CB -1.104 37.166 38.460 -0.316 0.000 1.430 57 Y HN -0.072 nan 8.280 nan 0.000 0.590 58 G N 1.524 109.849 108.800 -0.791 0.000 2.476 58 G HA2 -0.398 3.512 3.960 -0.084 0.000 0.218 58 G HA3 -0.398 3.512 3.960 -0.084 0.000 0.218 58 G C 1.408 175.836 174.900 -0.787 0.000 1.164 58 G CA 1.774 46.526 45.100 -0.580 0.000 0.768 58 G HN 0.558 nan 8.290 nan 0.000 0.560 59 Y N 1.525 121.025 120.300 -1.334 0.000 2.181 59 Y HA -0.095 4.405 4.550 -0.083 0.000 0.288 59 Y C 3.080 178.737 175.900 -0.406 0.000 1.146 59 Y CA 1.670 58.876 58.100 -1.491 0.000 1.164 59 Y CB -0.611 37.119 38.460 -1.217 0.000 0.982 59 Y HN 0.231 nan 8.280 nan 0.000 0.515 60 S N -0.770 114.753 115.700 -0.296 0.000 2.348 60 S HA -0.168 4.251 4.470 -0.084 0.000 0.221 60 S C 2.055 176.537 174.600 -0.196 0.000 1.033 60 S CA 1.606 59.741 58.200 -0.108 0.000 1.010 60 S CB -0.857 62.375 63.200 0.052 0.000 0.891 60 S HN 0.304 nan 8.310 nan 0.000 0.442 61 V N 1.515 121.317 119.914 -0.187 0.000 2.688 61 V HA -0.119 3.951 4.120 -0.084 0.000 0.256 61 V C 2.313 178.233 176.094 -0.289 0.000 1.084 61 V CA 1.977 64.156 62.300 -0.202 0.000 1.103 61 V CB -0.736 31.019 31.823 -0.113 0.000 0.688 61 V HN 0.454 nan 8.190 nan 0.000 0.480 62 S N -0.999 114.487 115.700 -0.358 0.000 2.412 62 S HA 0.164 4.584 4.470 -0.084 0.000 0.223 62 S C 1.235 175.486 174.600 -0.582 0.000 1.048 62 S CA 0.769 58.675 58.200 -0.491 0.000 0.954 62 S CB -0.094 62.774 63.200 -0.554 0.000 0.840 62 S HN 0.587 nan 8.310 nan 0.000 0.503 63 F N 1.628 121.506 119.950 -0.121 0.000 2.654 63 F HA 0.425 4.901 4.527 -0.084 0.000 0.303 63 F C 1.373 177.230 175.800 0.096 0.000 1.099 63 F CA -0.714 57.297 58.000 0.019 0.000 1.270 63 F CB -0.049 38.913 39.000 -0.063 0.000 1.024 63 F HN 0.147 nan 8.300 nan 0.000 0.548 64 G N 0.061 108.914 108.800 0.088 0.000 2.588 64 G HA2 0.116 4.026 3.960 -0.084 0.000 0.278 64 G HA3 0.116 4.026 3.960 -0.084 0.000 0.278 64 G C -0.331 174.549 174.900 -0.034 0.000 1.307 64 G CA -0.768 44.292 45.100 -0.067 0.000 1.016 64 G HN 0.245 nan 8.290 nan 0.000 0.503 65 N N 0.792 119.410 118.700 -0.138 0.000 2.357 65 N HA 0.012 4.702 4.740 -0.084 0.000 0.257 65 N C -0.081 175.424 175.510 -0.008 0.000 1.250 65 N CA 0.288 53.312 53.050 -0.044 0.000 0.862 65 N CB 0.659 39.093 38.487 -0.089 0.000 1.066 65 N HN 0.490 nan 8.380 nan 0.000 0.468 66 D N 2.328 122.794 120.400 0.109 0.000 2.382 66 D HA 0.175 4.764 4.640 -0.084 0.000 0.245 66 D C -0.497 175.843 176.300 0.067 0.000 1.120 66 D CA -0.210 53.891 54.000 0.168 0.000 0.890 66 D CB 0.730 41.728 40.800 0.331 0.000 1.201 66 D HN 0.487 nan 8.370 nan 0.000 0.433 67 I N -0.289 120.304 120.570 0.038 0.000 2.499 67 I HA 0.237 4.357 4.170 -0.084 0.000 0.288 67 I C 0.064 176.208 176.117 0.045 0.000 1.048 67 I CA -0.550 60.760 61.300 0.018 0.000 1.062 67 I CB 1.790 39.776 38.000 -0.024 0.000 1.238 67 I HN 0.307 nan 8.210 nan 0.000 0.426 68 S N 4.255 119.974 115.700 0.031 0.000 3.419 68 S HA -0.224 4.196 4.470 -0.084 0.000 0.350 68 S C 1.360 175.985 174.600 0.041 0.000 1.128 68 S CA 1.280 59.485 58.200 0.009 0.000 0.999 68 S CB -1.702 61.482 63.200 -0.026 0.000 0.923 68 S HN 2.053 nan 8.310 nan 0.000 0.522 69 G N 0.647 109.528 108.800 0.135 0.000 2.244 69 G HA2 -0.364 3.546 3.960 -0.084 0.000 0.274 69 G HA3 -0.364 3.546 3.960 -0.084 0.000 0.274 69 G C 0.518 175.649 174.900 0.384 0.000 1.002 69 G CA 0.757 46.002 45.100 0.242 0.000 0.740 69 G HN 1.314 nan 8.290 nan 0.000 0.516 70 I N -2.962 117.809 120.570 0.335 0.000 4.154 70 I HA 0.713 4.833 4.170 -0.084 0.000 0.334 70 I C 0.222 176.706 176.117 0.612 0.000 1.371 70 I CA -0.325 61.277 61.300 0.504 0.000 1.110 70 I CB -0.150 37.970 38.000 0.200 0.000 1.085 70 I HN 0.191 nan 8.210 nan 0.000 0.398 71 I N 0.184 120.854 120.570 0.166 0.000 2.961 71 I HA 0.704 4.824 4.170 -0.084 0.000 0.303 71 I C -0.389 175.169 176.117 -0.931 0.000 1.505 71 I CA -0.191 60.886 61.300 -0.371 0.000 0.964 71 I CB 1.901 39.841 38.000 -0.100 0.000 1.348 71 I HN 0.080 nan 8.210 nan 0.000 0.508 72 G N 1.693 109.942 108.800 -0.920 0.000 2.488 72 G HA2 0.650 4.559 3.960 -0.084 0.000 0.318 72 G HA3 0.650 4.559 3.960 -0.084 0.000 0.318 72 G C -0.125 174.604 174.900 -0.285 0.000 1.188 72 G CA -0.187 44.574 45.100 -0.565 0.000 0.944 72 G HN 0.947 nan 8.290 nan 0.000 0.495 73 G N -1.491 107.185 108.800 -0.207 0.000 2.509 73 G HA2 0.413 4.323 3.960 -0.084 0.000 0.269 73 G HA3 0.413 4.323 3.960 -0.084 0.000 0.269 73 G C 0.483 175.286 174.900 -0.162 0.000 1.416 73 G CA -0.726 44.274 45.100 -0.168 0.000 1.052 73 G HN 0.503 nan 8.290 nan 0.000 0.542 74 L N 1.102 122.244 121.223 -0.136 0.000 2.769 74 L HA 0.127 4.417 4.340 -0.084 0.000 0.240 74 L C 1.827 178.636 176.870 -0.101 0.000 1.163 74 L CA -0.150 54.636 54.840 -0.090 0.000 0.962 74 L CB -0.051 41.972 42.059 -0.060 0.000 1.258 74 L HN 0.569 nan 8.230 nan 0.000 0.513 75 N N 0.217 118.775 118.700 -0.237 0.000 2.513 75 N HA -0.251 4.439 4.740 -0.084 0.000 0.187 75 N C 0.914 176.294 175.510 -0.216 0.000 1.056 75 N CA 1.424 54.294 53.050 -0.299 0.000 0.907 75 N CB -0.266 37.929 38.487 -0.485 0.000 0.954 75 N HN 0.511 nan 8.380 nan 0.000 0.445 76 Y N 0.158 120.489 120.300 0.052 0.000 2.612 76 Y HA 0.458 4.959 4.550 -0.083 0.000 0.250 76 Y C 1.146 177.119 175.900 0.122 0.000 1.175 76 Y CA -0.917 57.250 58.100 0.112 0.000 1.205 76 Y CB 0.479 39.035 38.460 0.159 0.000 1.201 76 Y HN 0.034 nan 8.280 nan 0.000 0.532 77 A N 1.312 124.261 122.820 0.214 0.000 2.565 77 A HA 0.049 4.319 4.320 -0.084 0.000 0.237 77 A C 1.113 178.834 177.584 0.229 0.000 1.053 77 A CA 0.042 52.210 52.037 0.219 0.000 0.755 77 A CB 0.056 19.164 19.000 0.179 0.000 0.980 77 A HN 0.575 nan 8.150 nan 0.000 0.506 78 L N 1.947 123.323 121.223 0.255 0.000 3.839 78 L HA -0.218 4.071 4.340 -0.084 0.000 0.416 78 L C 0.797 177.751 176.870 0.139 0.000 1.195 78 L CA 1.486 56.433 54.840 0.180 0.000 0.946 78 L CB -1.820 40.320 42.059 0.135 0.000 1.891 78 L HN 1.052 nan 8.230 nan 0.000 0.963 79 L N -1.540 119.784 121.223 0.168 0.000 4.179 79 L HA -0.238 4.051 4.340 -0.084 0.000 0.418 79 L C 0.998 177.965 176.870 0.161 0.000 1.168 79 L CA 0.928 55.853 54.840 0.141 0.000 0.972 79 L CB -1.699 40.380 42.059 0.033 0.000 2.005 79 L HN 0.569 nan 8.230 nan 0.000 0.935 80 S N 0.650 116.468 115.700 0.196 0.000 2.596 80 S HA 0.349 4.769 4.470 -0.084 0.000 0.298 80 S C 1.413 176.164 174.600 0.252 0.000 1.255 80 S CA 1.060 59.365 58.200 0.175 0.000 1.083 80 S CB 0.640 63.930 63.200 0.149 0.000 0.837 80 S HN 1.001 nan 8.310 nan 0.000 0.499 81 G N 3.056 111.962 108.800 0.178 0.000 2.143 81 G HA2 -0.206 3.703 3.960 -0.084 0.000 0.248 81 G HA3 -0.206 3.703 3.960 -0.084 0.000 0.248 81 G C -0.065 174.926 174.900 0.150 0.000 0.991 81 G CA 0.121 45.341 45.100 0.200 0.000 0.689 81 G HN 1.041 nan 8.290 nan 0.000 0.522 82 V N 0.514 120.458 119.914 0.049 0.000 2.347 82 V HA 0.699 4.769 4.120 -0.084 0.000 0.280 82 V C 0.340 176.402 176.094 -0.052 0.000 1.021 82 V CA -0.278 61.972 62.300 -0.083 0.000 0.847 82 V CB 1.451 33.175 31.823 -0.165 0.000 0.990 82 V HN 0.378 nan 8.190 nan 0.000 0.444 83 K N 2.311 122.683 120.400 -0.047 0.000 2.495 83 K HA 0.737 5.007 4.320 -0.084 0.000 0.268 83 K C 0.769 177.347 176.600 -0.036 0.000 1.008 83 K CA -0.291 55.976 56.287 -0.032 0.000 0.882 83 K CB 2.311 34.806 32.500 -0.008 0.000 1.443 83 K HN 0.787 nan 8.250 nan 0.000 0.447 84 G N 1.364 110.146 108.800 -0.030 0.000 2.685 84 G HA2 -0.408 3.501 3.960 -0.084 0.000 0.329 84 G HA3 -0.408 3.501 3.960 -0.084 0.000 0.329 84 G C 0.906 175.784 174.900 -0.037 0.000 1.271 84 G CA 0.976 46.059 45.100 -0.030 0.000 1.003 84 G HN 0.776 nan 8.290 nan 0.000 0.549 85 E N 0.409 120.587 120.200 -0.037 0.000 2.070 85 E HA -0.175 4.125 4.350 -0.084 0.000 0.197 85 E C 2.178 178.763 176.600 -0.025 0.000 1.004 85 E CA 1.512 57.889 56.400 -0.039 0.000 0.805 85 E CB -0.264 29.403 29.700 -0.054 0.000 0.744 85 E HN 0.547 nan 8.360 nan 0.000 0.451 86 D N 0.675 121.051 120.400 -0.039 0.000 2.133 86 D HA -0.175 4.414 4.640 -0.084 0.000 0.195 86 D C 2.054 178.320 176.300 -0.055 0.000 0.997 86 D CA 0.791 54.777 54.000 -0.023 0.000 0.840 86 D CB -0.348 40.409 40.800 -0.071 0.000 0.947 86 D HN 0.164 nan 8.370 nan 0.000 0.452 87 L N -0.091 121.078 121.223 -0.090 0.000 2.012 87 L HA -0.183 4.107 4.340 -0.084 0.000 0.210 87 L C 2.370 179.182 176.870 -0.096 0.000 1.073 87 L CA 0.584 55.350 54.840 -0.123 0.000 0.748 87 L CB -0.337 41.671 42.059 -0.085 0.000 0.891 87 L HN 0.112 nan 8.230 nan 0.000 0.431 88 L N -0.666 120.526 121.223 -0.051 0.000 2.046 88 L HA -0.247 4.042 4.340 -0.084 0.000 0.208 88 L C 2.322 179.182 176.870 -0.017 0.000 1.077 88 L CA 1.721 56.533 54.840 -0.047 0.000 0.747 88 L CB -0.767 41.262 42.059 -0.051 0.000 0.896 88 L HN 0.126 nan 8.230 nan 0.000 0.432 89 F N -0.486 119.381 119.950 -0.139 0.000 2.102 89 F HA -0.271 4.207 4.527 -0.082 0.000 0.298 89 F C 2.518 178.256 175.800 -0.104 0.000 1.105 89 F CA 2.151 60.073 58.000 -0.130 0.000 1.239 89 F CB -0.429 38.467 39.000 -0.172 0.000 0.991 89 F HN 0.195 nan 8.300 nan 0.000 0.474 90 M N -0.116 119.360 119.600 -0.206 0.000 2.106 90 M HA -0.251 4.179 4.480 -0.084 0.000 0.259 90 M C 1.989 178.248 176.300 -0.069 0.000 1.068 90 M CA 1.848 56.921 55.300 -0.377 0.000 1.100 90 M CB -0.605 31.460 32.600 -0.892 0.000 1.351 90 M HN 0.254 nan 8.290 nan 0.000 0.404 91 M N -0.779 118.748 119.600 -0.123 0.000 2.077 91 M HA -0.204 4.225 4.480 -0.084 0.000 0.261 91 M C 2.234 178.450 176.300 -0.140 0.000 1.070 91 M CA 1.646 56.879 55.300 -0.111 0.000 1.125 91 M CB -1.788 30.763 32.600 -0.082 0.000 1.339 91 M HN 0.364 nan 8.290 nan 0.000 0.409 92 Y N 1.831 121.968 120.300 -0.271 0.000 2.114 92 Y HA -0.275 4.221 4.550 -0.090 0.000 0.282 92 Y C 2.405 178.159 175.900 -0.245 0.000 1.165 92 Y CA 1.823 59.773 58.100 -0.250 0.000 1.148 92 Y CB -0.511 37.773 38.460 -0.292 0.000 0.972 92 Y HN 0.291 nan 8.280 nan 0.000 0.504 93 Q N -0.275 119.216 119.800 -0.515 0.000 2.167 93 Q HA -0.213 4.076 4.340 -0.084 0.000 0.202 93 Q C 2.543 178.100 176.000 -0.738 0.000 0.970 93 Q CA 1.688 57.129 55.803 -0.604 0.000 0.855 93 Q CB -0.580 27.906 28.738 -0.419 0.000 0.911 93 Q HN 0.669 nan 8.270 nan 0.000 0.438 94 M N -0.349 118.666 119.600 -0.975 0.000 2.082 94 M HA -0.201 4.229 4.480 -0.084 0.000 0.258 94 M C 1.601 177.431 176.300 -0.784 0.000 1.069 94 M CA 1.396 55.806 55.300 -1.483 0.000 1.102 94 M CB 0.009 32.047 32.600 -0.936 0.000 1.336 94 M HN 0.106 nan 8.290 nan 0.000 0.404 95 M N -0.422 118.901 119.600 -0.462 0.000 2.279 95 M HA -0.135 4.295 4.480 -0.084 0.000 0.264 95 M C 1.876 177.977 176.300 -0.332 0.000 1.062 95 M CA 1.534 56.629 55.300 -0.342 0.000 1.099 95 M CB -1.500 30.941 32.600 -0.266 0.000 1.394 95 M HN 0.274 nan 8.290 nan 0.000 0.426 96 F N 0.546 120.203 119.950 -0.488 0.000 2.146 96 F HA -0.061 4.421 4.527 -0.075 0.000 0.298 96 F C 2.559 178.168 175.800 -0.318 0.000 1.096 96 F CA 1.309 59.128 58.000 -0.300 0.000 1.275 96 F CB -1.047 37.812 39.000 -0.236 0.000 1.008 96 F HN 0.163 nan 8.300 nan 0.000 0.480 97 A N 0.023 122.595 122.820 -0.415 0.000 1.877 97 A HA -0.082 4.188 4.320 -0.084 0.000 0.216 97 A C 2.449 179.722 177.584 -0.517 0.000 1.186 97 A CA 1.844 53.352 52.037 -0.882 0.000 0.620 97 A CB -1.374 17.045 19.000 -0.969 0.000 0.822 97 A HN 0.297 nan 8.150 nan 0.000 0.443 98 A N -0.512 122.068 122.820 -0.401 0.000 1.883 98 A HA -0.085 4.184 4.320 -0.084 0.000 0.217 98 A C 2.243 179.679 177.584 -0.247 0.000 1.186 98 A CA 2.023 53.892 52.037 -0.281 0.000 0.624 98 A CB -1.140 17.699 19.000 -0.269 0.000 0.822 98 A HN 0.456 nan 8.150 nan 0.000 0.444 99 V N -0.111 119.635 119.914 -0.281 0.000 2.332 99 V HA -0.259 3.811 4.120 -0.084 0.000 0.248 99 V C 2.756 178.704 176.094 -0.242 0.000 1.055 99 V CA 2.512 64.637 62.300 -0.292 0.000 1.038 99 V CB -1.312 30.288 31.823 -0.371 0.000 0.651 99 V HN 0.656 nan 8.190 nan 0.000 0.450 100 T N 0.263 114.702 114.554 -0.191 0.000 2.652 100 T HA -0.183 4.117 4.350 -0.084 0.000 0.267 100 T C 1.841 176.467 174.700 -0.123 0.000 1.039 100 T CA 1.832 63.872 62.100 -0.099 0.000 1.153 100 T CB -0.340 68.570 68.868 0.071 0.000 0.863 100 T HN 0.257 nan 8.240 nan 0.000 0.428 101 I N 1.702 122.198 120.570 -0.123 0.000 2.264 101 I HA -0.137 3.982 4.170 -0.084 0.000 0.248 101 I C 2.643 178.753 176.117 -0.011 0.000 1.111 101 I CA 0.789 62.038 61.300 -0.085 0.000 1.382 101 I CB -0.905 37.073 38.000 -0.036 0.000 1.060 101 I HN 0.202 nan 8.210 nan 0.000 0.418 102 A N 0.285 123.075 122.820 -0.051 0.000 1.877 102 A HA -0.166 4.104 4.320 -0.084 0.000 0.216 102 A C 2.369 179.968 177.584 0.026 0.000 1.186 102 A CA 1.613 53.630 52.037 -0.034 0.000 0.620 102 A CB -0.899 18.018 19.000 -0.139 0.000 0.822 102 A HN 0.392 nan 8.150 nan 0.000 0.443 103 I N -0.416 120.116 120.570 -0.064 0.000 2.264 103 I HA -0.274 3.845 4.170 -0.084 0.000 0.248 103 I C 2.472 178.677 176.117 0.146 0.000 1.111 103 I CA 1.120 62.425 61.300 0.009 0.000 1.382 103 I CB -0.336 37.509 38.000 -0.258 0.000 1.060 103 I HN 0.349 nan 8.210 nan 0.000 0.418 104 L N 0.890 122.107 121.223 -0.010 0.000 2.043 104 L HA -0.248 4.042 4.340 -0.084 0.000 0.212 104 L C 2.725 179.584 176.870 -0.019 0.000 1.075 104 L CA 2.236 57.030 54.840 -0.077 0.000 0.752 104 L CB -0.640 41.265 42.059 -0.258 0.000 0.891 104 L HN 0.477 nan 8.230 nan 0.000 0.432 105 T N -4.186 110.390 114.554 0.036 0.000 3.093 105 T HA -0.197 4.103 4.350 -0.084 0.000 0.270 105 T C 1.913 176.510 174.700 -0.171 0.000 1.170 105 T CA 1.190 63.253 62.100 -0.062 0.000 1.072 105 T CB -0.455 68.359 68.868 -0.091 0.000 0.863 105 T HN 0.383 nan 8.240 nan 0.000 0.562 106 S N 1.608 117.180 115.700 -0.215 0.000 2.370 106 S HA -0.022 4.398 4.470 -0.084 0.000 0.226 106 S C 2.423 176.869 174.600 -0.257 0.000 1.033 106 S CA 1.146 59.067 58.200 -0.466 0.000 1.011 106 S CB -0.897 62.146 63.200 -0.261 0.000 0.852 106 S HN 0.800 nan 8.310 nan 0.000 0.457 107 A N 1.224 123.962 122.820 -0.137 0.000 2.121 107 A HA 0.173 4.443 4.320 -0.084 0.000 0.218 107 A C 1.882 179.395 177.584 -0.118 0.000 1.154 107 A CA 1.154 53.127 52.037 -0.107 0.000 0.679 107 A CB -0.732 18.236 19.000 -0.053 0.000 0.795 107 A HN 0.872 nan 8.150 nan 0.000 0.458 108 I N -4.067 116.430 120.570 -0.123 0.000 3.974 108 I HA 0.528 4.647 4.170 -0.084 0.000 0.334 108 I C 0.760 176.801 176.117 -0.128 0.000 1.437 108 I CA -0.397 60.840 61.300 -0.105 0.000 1.113 108 I CB -0.104 37.854 38.000 -0.071 0.000 1.063 108 I HN 0.093 nan 8.210 nan 0.000 0.400 109 A N 2.077 124.800 122.820 -0.162 0.000 2.580 109 A HA 0.035 4.304 4.320 -0.084 0.000 0.244 109 A C 1.006 178.528 177.584 -0.103 0.000 1.045 109 A CA 0.720 52.669 52.037 -0.147 0.000 0.761 109 A CB -0.365 18.527 19.000 -0.181 0.000 0.962 109 A HN 0.715 nan 8.150 nan 0.000 0.512 110 E N 0.137 120.293 120.200 -0.073 0.000 3.286 110 E HA -0.248 4.052 4.350 -0.084 0.000 0.292 110 E C 0.584 177.161 176.600 -0.039 0.000 0.928 110 E CA 1.069 57.441 56.400 -0.046 0.000 0.982 110 E CB -0.853 28.825 29.700 -0.036 0.000 1.500 110 E HN 0.935 nan 8.360 nan 0.000 0.441 111 R N -1.700 118.772 120.500 -0.047 0.000 2.471 111 R HA 0.521 4.810 4.340 -0.084 0.000 0.340 111 R C -0.510 175.773 176.300 -0.027 0.000 0.743 111 R CA 0.508 56.589 56.100 -0.032 0.000 0.989 111 R CB -0.106 30.177 30.300 -0.029 0.000 1.631 111 R HN 0.084 nan 8.270 nan 0.000 0.541 112 A N 1.409 124.210 122.820 -0.032 0.000 2.354 112 A HA 0.685 4.954 4.320 -0.084 0.000 0.321 112 A C -0.740 176.842 177.584 -0.003 0.000 1.125 112 A CA -0.753 51.278 52.037 -0.009 0.000 0.799 112 A CB 1.349 20.351 19.000 0.003 0.000 1.293 112 A HN 0.234 nan 8.150 nan 0.000 0.452 113 K N 1.170 121.583 120.400 0.022 0.000 2.297 113 K HA 0.301 4.570 4.320 -0.084 0.000 0.286 113 K C 0.810 177.453 176.600 0.071 0.000 1.053 113 K CA -0.501 55.797 56.287 0.019 0.000 0.940 113 K CB 1.468 33.982 32.500 0.023 0.000 1.019 113 K HN 0.394 nan 8.250 nan 0.000 0.475 114 V N 2.122 122.064 119.914 0.047 0.000 2.282 114 V HA -0.337 3.732 4.120 -0.084 0.000 0.249 114 V C 2.351 178.558 176.094 0.190 0.000 1.057 114 V CA 2.513 64.896 62.300 0.138 0.000 1.032 114 V CB -0.666 31.205 31.823 0.080 0.000 0.645 114 V HN 0.978 nan 8.190 nan 0.000 0.447 115 S N -0.086 115.674 115.700 0.100 0.000 2.370 115 S HA -0.237 4.183 4.470 -0.084 0.000 0.226 115 S C 2.026 176.673 174.600 0.078 0.000 1.033 115 S CA 1.859 60.106 58.200 0.079 0.000 1.011 115 S CB -0.724 62.504 63.200 0.046 0.000 0.852 115 S HN 0.534 nan 8.310 nan 0.000 0.457 116 S N 1.427 117.178 115.700 0.085 0.000 2.383 116 S HA 0.041 4.460 4.470 -0.084 0.000 0.227 116 S C 1.379 176.037 174.600 0.096 0.000 1.026 116 S CA 1.164 59.409 58.200 0.075 0.000 0.981 116 S CB -0.622 62.619 63.200 0.069 0.000 0.818 116 S HN 0.616 nan 8.310 nan 0.000 0.472 117 F N 2.563 122.520 119.950 0.011 0.000 2.102 117 F HA -0.053 4.423 4.527 -0.085 0.000 0.298 117 F C 1.767 177.581 175.800 0.024 0.000 1.105 117 F CA 1.047 59.052 58.000 0.008 0.000 1.239 117 F CB -0.523 38.480 39.000 0.006 0.000 0.991 117 F HN 0.101 nan 8.300 nan 0.000 0.474 118 I N -0.097 120.356 120.570 -0.195 0.000 2.163 118 I HA -0.282 3.838 4.170 -0.084 0.000 0.243 118 I C 2.398 178.395 176.117 -0.201 0.000 1.085 118 I CA 1.270 62.408 61.300 -0.271 0.000 1.347 118 I CB -0.715 37.273 38.000 -0.021 0.000 1.044 118 I HN 0.296 nan 8.210 nan 0.000 0.408 119 L N 0.817 121.991 121.223 -0.081 0.000 1.976 119 L HA -0.208 4.081 4.340 -0.084 0.000 0.209 119 L C 2.277 179.131 176.870 -0.027 0.000 1.071 119 L CA 1.850 56.675 54.840 -0.025 0.000 0.746 119 L CB -0.877 41.189 42.059 0.013 0.000 0.890 119 L HN 0.169 nan 8.230 nan 0.000 0.432 120 L N -0.916 120.284 121.223 -0.039 0.000 2.046 120 L HA -0.161 4.128 4.340 -0.084 0.000 0.208 120 L C 2.657 179.518 176.870 -0.015 0.000 1.077 120 L CA 2.152 56.994 54.840 0.004 0.000 0.747 120 L CB -1.170 40.897 42.059 0.012 0.000 0.896 120 L HN 0.489 nan 8.230 nan 0.000 0.432 121 S N -0.870 114.691 115.700 -0.231 0.000 2.368 121 S HA -0.162 4.258 4.470 -0.084 0.000 0.225 121 S C 2.136 176.697 174.600 -0.065 0.000 1.030 121 S CA 1.236 59.265 58.200 -0.285 0.000 0.999 121 S CB -0.448 62.249 63.200 -0.838 0.000 0.844 121 S HN 0.676 nan 8.310 nan 0.000 0.459 122 A N 1.204 123.981 122.820 -0.071 0.000 1.930 122 A HA 0.079 4.349 4.320 -0.084 0.000 0.217 122 A C 2.167 179.792 177.584 0.068 0.000 1.175 122 A CA 1.274 53.316 52.037 0.008 0.000 0.627 122 A CB -0.675 18.337 19.000 0.021 0.000 0.815 122 A HN 0.576 nan 8.150 nan 0.000 0.443 123 L N -2.996 118.293 121.223 0.110 0.000 2.093 123 L HA -0.155 4.135 4.340 -0.084 0.000 0.208 123 L C 2.489 179.498 176.870 0.231 0.000 1.085 123 L CA 1.246 56.200 54.840 0.190 0.000 0.755 123 L CB -0.456 41.743 42.059 0.235 0.000 0.904 123 L HN 0.703 nan 8.230 nan 0.000 0.435 124 W N 0.208 121.533 121.300 0.042 0.000 2.381 124 W HA -0.191 4.418 4.660 -0.084 0.000 0.301 124 W C 2.367 178.894 176.519 0.013 0.000 1.205 124 W CA 0.869 58.239 57.345 0.041 0.000 1.285 124 W CB 0.023 29.486 29.460 0.006 0.000 1.133 124 W HN -0.026 nan 8.180 nan 0.000 0.521 125 L N 0.456 121.809 121.223 0.217 0.000 1.989 125 L HA -0.225 4.065 4.340 -0.084 0.000 0.211 125 L C 2.144 178.982 176.870 -0.053 0.000 1.071 125 L CA 2.672 57.574 54.840 0.103 0.000 0.749 125 L CB -1.563 40.535 42.059 0.066 0.000 0.890 125 L HN -0.011 nan 8.230 nan 0.000 0.431 126 T N -0.257 114.215 114.554 -0.137 0.000 2.674 126 T HA -0.185 4.115 4.350 -0.084 0.000 0.265 126 T C 1.509 175.869 174.700 -0.567 0.000 1.039 126 T CA 1.706 63.577 62.100 -0.382 0.000 1.150 126 T CB -0.350 68.121 68.868 -0.662 0.000 0.864 126 T HN 0.197 nan 8.240 nan 0.000 0.427 127 F N 0.040 119.939 119.950 -0.085 0.000 2.727 127 F HA 0.345 4.822 4.527 -0.083 0.000 0.302 127 F C 1.593 177.278 175.800 -0.192 0.000 1.097 127 F CA -0.348 57.596 58.000 -0.092 0.000 1.330 127 F CB 0.069 39.049 39.000 -0.034 0.000 1.084 127 F HN -0.019 nan 8.300 nan 0.000 0.578 128 V N -2.338 117.321 119.914 -0.425 0.000 3.161 128 V HA -0.061 4.008 4.120 -0.084 0.000 0.221 128 V C 1.587 176.972 176.094 -1.181 0.000 1.296 128 V CA 0.145 61.902 62.300 -0.905 0.000 1.306 128 V CB -0.744 30.111 31.823 -1.613 0.000 1.171 128 V HN 0.132 nan 8.190 nan 0.000 0.513 129 Y N 1.998 121.655 120.300 -1.072 0.000 2.089 129 Y HA -0.152 4.348 4.550 -0.083 0.000 0.282 129 Y C 2.493 178.153 175.900 -0.401 0.000 1.139 129 Y CA 2.352 60.059 58.100 -0.655 0.000 1.123 129 Y CB -0.533 37.759 38.460 -0.280 0.000 0.980 129 Y HN 0.169 nan 8.280 nan 0.000 0.493 130 A N 0.408 123.151 122.820 -0.129 0.000 1.903 130 A HA -0.219 4.050 4.320 -0.084 0.000 0.219 130 A C -0.056 177.312 177.584 -0.360 0.000 1.191 130 A CA 2.306 54.250 52.037 -0.155 0.000 0.638 130 A CB -2.076 16.849 19.000 -0.125 0.000 0.823 130 A HN 0.441 nan 8.150 nan 0.000 0.451 131 P HA -0.144 nan 4.420 nan 0.000 0.213 131 P C 1.197 177.830 177.300 -1.113 0.000 1.170 131 P CA 1.205 63.904 63.100 -0.667 0.000 0.898 131 P CB -0.219 31.074 31.700 -0.680 0.000 0.787 132 F N 0.079 119.187 119.950 -1.404 0.000 2.065 132 F HA -0.208 4.269 4.527 -0.084 0.000 0.298 132 F C 2.453 177.728 175.800 -0.874 0.000 1.112 132 F CA 1.158 58.441 58.000 -1.195 0.000 1.212 132 F CB -1.810 36.639 39.000 -0.919 0.000 0.975 132 F HN -0.108 nan 8.300 nan 0.000 0.476 133 A N -0.896 121.534 122.820 -0.649 0.000 1.892 133 A HA -0.305 3.964 4.320 -0.084 0.000 0.218 133 A C 2.093 179.425 177.584 -0.420 0.000 1.188 133 A CA 2.252 53.955 52.037 -0.557 0.000 0.631 133 A CB -1.313 17.423 19.000 -0.440 0.000 0.822 133 A HN 0.526 nan 8.150 nan 0.000 0.447 134 H N -1.827 116.960 119.070 -0.473 0.000 2.321 134 H HA -0.179 4.326 4.556 -0.084 0.000 0.300 134 H C 1.829 177.132 175.328 -0.041 0.000 1.087 134 H CA 2.270 58.149 56.048 -0.281 0.000 1.319 134 H CB -0.273 29.379 29.762 -0.183 0.000 1.379 134 H HN 0.606 nan 8.280 nan 0.000 0.501 135 W N 0.484 121.631 121.300 -0.255 0.000 2.318 135 W HA -0.173 4.438 4.660 -0.082 0.000 0.313 135 W C 2.377 178.605 176.519 -0.486 0.000 1.221 135 W CA 1.046 58.154 57.345 -0.395 0.000 1.266 135 W CB -1.169 27.992 29.460 -0.499 0.000 1.150 135 W HN 0.291 nan 8.180 nan 0.000 0.496 136 L N -2.782 118.282 121.223 -0.264 0.000 2.221 136 L HA -0.035 4.254 4.340 -0.084 0.000 0.202 136 L C 2.094 178.915 176.870 -0.082 0.000 1.074 136 L CA 0.720 55.361 54.840 -0.331 0.000 0.795 136 L CB -0.497 41.173 42.059 -0.648 0.000 0.960 136 L HN -0.042 nan 8.230 nan 0.000 0.458 137 W N -0.978 120.281 121.300 -0.068 0.000 3.058 137 W HA 0.341 4.950 4.660 -0.085 0.000 0.306 137 W C 1.565 178.174 176.519 0.149 0.000 1.188 137 W CA 0.010 57.407 57.345 0.087 0.000 1.651 137 W CB -0.516 29.094 29.460 0.249 0.000 1.051 137 W HN 0.020 nan 8.180 nan 0.000 0.592 138 G N -0.246 108.582 108.800 0.048 0.000 3.609 138 G HA2 0.374 4.284 3.960 -0.084 0.000 0.280 138 G HA3 0.374 4.284 3.960 -0.084 0.000 0.280 138 G C 1.171 175.899 174.900 -0.286 0.000 1.155 138 G CA 0.146 45.206 45.100 -0.067 0.000 0.876 138 G HN 0.266 nan 8.290 nan 0.000 0.535 139 G N -0.687 108.026 108.800 -0.146 0.000 2.160 139 G HA2 -0.028 3.881 3.960 -0.084 0.000 0.251 139 G HA3 -0.028 3.881 3.960 -0.084 0.000 0.251 139 G C 0.857 175.635 174.900 -0.203 0.000 1.008 139 G CA 0.270 45.300 45.100 -0.117 0.000 0.724 139 G HN 1.019 nan 8.290 nan 0.000 0.514 140 G N -0.531 108.062 108.800 -0.344 0.000 2.683 140 G HA2 0.353 4.262 3.960 -0.084 0.000 0.260 140 G HA3 0.353 4.262 3.960 -0.084 0.000 0.260 140 G C 1.327 176.192 174.900 -0.058 0.000 1.238 140 G CA 0.267 45.275 45.100 -0.153 0.000 0.934 140 G HN 0.840 nan 8.290 nan 0.000 0.534 141 W N -0.471 120.743 121.300 -0.143 0.000 2.363 141 W HA -0.072 4.538 4.660 -0.083 0.000 0.296 141 W C 1.577 177.994 176.519 -0.170 0.000 1.212 141 W CA 0.521 57.760 57.345 -0.177 0.000 1.260 141 W CB -1.064 28.237 29.460 -0.264 0.000 1.131 141 W HN 0.297 nan 8.180 nan 0.000 0.530 142 L N 1.507 122.033 121.223 -1.161 0.000 2.083 142 L HA -0.155 4.135 4.340 -0.084 0.000 0.209 142 L C 3.078 179.688 176.870 -0.432 0.000 1.083 142 L CA 1.709 55.955 54.840 -0.991 0.000 0.752 142 L CB -1.073 40.360 42.059 -1.043 0.000 0.899 142 L HN 0.030 nan 8.230 nan 0.000 0.433 143 A N -0.091 122.552 122.820 -0.295 0.000 1.933 143 A HA -0.181 4.088 4.320 -0.084 0.000 0.218 143 A C 2.229 179.760 177.584 -0.088 0.000 1.175 143 A CA 1.309 53.262 52.037 -0.139 0.000 0.628 143 A CB -0.232 18.723 19.000 -0.075 0.000 0.814 143 A HN 0.213 nan 8.150 nan 0.000 0.444 144 K N 0.461 120.815 120.400 -0.077 0.000 2.063 144 K HA -0.065 4.204 4.320 -0.084 0.000 0.208 144 K C 1.610 178.198 176.600 -0.021 0.000 1.048 144 K CA 1.175 57.451 56.287 -0.019 0.000 0.928 144 K CB -0.954 31.561 32.500 0.026 0.000 0.713 144 K HN 0.593 nan 8.250 nan 0.000 0.442 145 L N 0.090 121.281 121.223 -0.054 0.000 2.633 145 L HA 0.033 4.323 4.340 -0.084 0.000 0.235 145 L C 1.085 177.925 176.870 -0.050 0.000 1.163 145 L CA 0.650 55.465 54.840 -0.041 0.000 0.859 145 L CB -0.840 41.176 42.059 -0.071 0.000 0.973 145 L HN 0.412 nan 8.230 nan 0.000 0.451 146 G N 0.022 108.789 108.800 -0.054 0.000 2.132 146 G HA2 -0.207 3.702 3.960 -0.084 0.000 0.228 146 G HA3 -0.207 3.702 3.960 -0.084 0.000 0.228 146 G C 0.305 175.160 174.900 -0.074 0.000 1.000 146 G CA -0.051 45.030 45.100 -0.032 0.000 0.693 146 G HN 0.545 nan 8.290 nan 0.000 0.515 147 A N -0.485 122.260 122.820 -0.125 0.000 2.351 147 A HA 0.839 5.108 4.320 -0.084 0.000 0.257 147 A C 0.356 177.857 177.584 -0.138 0.000 1.087 147 A CA 0.137 52.082 52.037 -0.154 0.000 0.798 147 A CB 0.608 19.477 19.000 -0.218 0.000 1.033 147 A HN 0.965 nan 8.150 nan 0.000 0.488 148 L N 0.654 121.791 121.223 -0.144 0.000 2.371 148 L HA 0.596 4.885 4.340 -0.084 0.000 0.262 148 L C -1.130 175.794 176.870 0.089 0.000 1.006 148 L CA -0.715 54.076 54.840 -0.081 0.000 0.818 148 L CB 2.429 44.241 42.059 -0.411 0.000 1.354 148 L HN 0.718 nan 8.230 nan 0.000 0.415 149 D N 0.223 120.820 120.400 0.328 0.000 2.318 149 D HA 0.123 4.713 4.640 -0.084 0.000 0.233 149 D C -0.031 176.660 176.300 0.651 0.000 1.348 149 D CA -0.426 53.819 54.000 0.408 0.000 0.983 149 D CB 0.959 41.862 40.800 0.172 0.000 1.416 149 D HN 0.314 nan 8.370 nan 0.000 0.558 150 F N 3.451 123.644 119.950 0.406 0.000 2.026 150 F HA -0.005 4.470 4.527 -0.086 0.000 0.296 150 F C 1.753 177.651 175.800 0.163 0.000 1.133 150 F CA 2.323 60.395 58.000 0.120 0.000 1.188 150 F CB 0.272 39.098 39.000 -0.291 0.000 0.968 150 F HN 0.423 nan 8.300 nan 0.000 0.476 151 A N -1.569 121.440 122.820 0.315 0.000 2.508 151 A HA 0.552 4.822 4.320 -0.084 0.000 0.257 151 A C 1.047 178.965 177.584 0.556 0.000 1.226 151 A CA 0.450 52.606 52.037 0.198 0.000 0.947 151 A CB -0.323 18.873 19.000 0.327 0.000 1.079 151 A HN 1.043 nan 8.150 nan 0.000 0.531 152 G N -1.430 107.819 108.800 0.748 0.000 2.157 152 G HA2 0.002 3.912 3.960 -0.084 0.000 0.118 152 G HA3 0.002 3.912 3.960 -0.084 0.000 0.118 152 G C 1.050 176.264 174.900 0.523 0.000 1.032 152 G CA 0.250 45.727 45.100 0.628 0.000 0.697 152 G HN 1.077 nan 8.290 nan 0.000 0.495 153 G N 0.218 109.322 108.800 0.507 0.000 2.450 153 G HA2 -0.058 3.852 3.960 -0.084 0.000 0.220 153 G HA3 -0.058 3.852 3.960 -0.084 0.000 0.220 153 G C 1.618 176.728 174.900 0.350 0.000 1.130 153 G CA 1.724 47.109 45.100 0.476 0.000 0.760 153 G HN 0.549 nan 8.290 nan 0.000 0.557 154 M N -0.737 118.975 119.600 0.186 0.000 2.738 154 M HA 0.126 4.556 4.480 -0.084 0.000 0.256 154 M C 2.621 178.987 176.300 0.110 0.000 1.253 154 M CA 0.273 55.636 55.300 0.105 0.000 1.223 154 M CB 0.006 32.562 32.600 -0.073 0.000 1.263 154 M HN 0.017 nan 8.290 nan 0.000 0.521 155 V N 0.287 120.133 119.914 -0.114 0.000 2.380 155 V HA -0.216 3.854 4.120 -0.084 0.000 0.251 155 V C 2.040 178.177 176.094 0.073 0.000 1.063 155 V CA 1.606 63.778 62.300 -0.213 0.000 1.055 155 V CB -0.665 30.675 31.823 -0.804 0.000 0.657 155 V HN 0.303 nan 8.190 nan 0.000 0.455 156 V N -2.038 117.979 119.914 0.172 0.000 2.743 156 V HA 0.039 4.109 4.120 -0.084 0.000 0.237 156 V C 2.198 178.321 176.094 0.048 0.000 1.113 156 V CA 0.762 63.158 62.300 0.161 0.000 1.141 156 V CB -0.520 31.360 31.823 0.094 0.000 0.873 156 V HN 0.478 nan 8.190 nan 0.000 0.486 157 H N -0.033 119.257 119.070 0.367 0.000 2.317 157 H HA 0.124 4.628 4.556 -0.087 0.000 0.304 157 H C 2.390 177.964 175.328 0.410 0.000 1.067 157 H CA 1.701 57.973 56.048 0.375 0.000 1.352 157 H CB 0.074 30.072 29.762 0.394 0.000 1.398 157 H HN 0.280 nan 8.280 nan 0.000 0.510 158 I N 1.292 122.167 120.570 0.509 0.000 2.179 158 I HA -0.294 3.826 4.170 -0.084 0.000 0.242 158 I C 2.774 179.289 176.117 0.663 0.000 1.088 158 I CA 1.492 63.133 61.300 0.568 0.000 1.357 158 I CB -0.243 37.991 38.000 0.390 0.000 1.051 158 I HN 0.262 nan 8.210 nan 0.000 0.409 159 S N 0.794 116.847 115.700 0.589 0.000 2.353 159 S HA -0.245 4.174 4.470 -0.084 0.000 0.222 159 S C 2.177 177.192 174.600 0.692 0.000 1.035 159 S CA 1.745 60.334 58.200 0.649 0.000 1.025 159 S CB -1.045 62.438 63.200 0.471 0.000 0.902 159 S HN 0.574 nan 8.310 nan 0.000 0.440 160 S N 2.113 118.100 115.700 0.480 0.000 2.368 160 S HA 0.081 4.500 4.470 -0.084 0.000 0.224 160 S C 2.184 176.954 174.600 0.282 0.000 1.029 160 S CA 0.952 59.280 58.200 0.214 0.000 0.988 160 S CB -1.686 61.553 63.200 0.065 0.000 0.838 160 S HN 0.719 nan 8.310 nan 0.000 0.462 161 G N 0.775 109.814 108.800 0.398 0.000 2.446 161 G HA2 -0.096 3.813 3.960 -0.084 0.000 0.217 161 G HA3 -0.096 3.813 3.960 -0.084 0.000 0.217 161 G C 1.130 176.286 174.900 0.426 0.000 1.168 161 G CA 0.918 46.235 45.100 0.363 0.000 0.771 161 G HN 0.541 nan 8.290 nan 0.000 0.551 162 F N 1.372 121.663 119.950 0.568 0.000 2.270 162 F HA 0.269 4.746 4.527 -0.084 0.000 0.295 162 F C 2.959 179.092 175.800 0.554 0.000 1.087 162 F CA 0.615 59.012 58.000 0.662 0.000 1.365 162 F CB -0.252 39.122 39.000 0.623 0.000 1.056 162 F HN 0.226 nan 8.300 nan 0.000 0.506 163 A N 0.103 123.296 122.820 0.622 0.000 1.933 163 A HA -0.074 4.195 4.320 -0.084 0.000 0.218 163 A C 2.392 180.092 177.584 0.194 0.000 1.175 163 A CA 1.677 53.972 52.037 0.429 0.000 0.628 163 A CB -1.197 18.046 19.000 0.405 0.000 0.814 163 A HN 0.287 nan 8.150 nan 0.000 0.444 164 A N -0.624 122.299 122.820 0.171 0.000 1.930 164 A HA 0.012 4.282 4.320 -0.084 0.000 0.217 164 A C 2.104 179.758 177.584 0.117 0.000 1.175 164 A CA 1.626 53.719 52.037 0.095 0.000 0.627 164 A CB -0.522 18.550 19.000 0.120 0.000 0.815 164 A HN 0.621 nan 8.150 nan 0.000 0.443 165 L N -0.255 121.085 121.223 0.194 0.000 2.027 165 L HA -0.031 4.259 4.340 -0.084 0.000 0.206 165 L C 2.700 179.670 176.870 0.167 0.000 1.074 165 L CA 2.150 57.036 54.840 0.077 0.000 0.745 165 L CB -0.805 41.169 42.059 -0.141 0.000 0.898 165 L HN 0.333 nan 8.230 nan 0.000 0.433 166 A N -0.976 122.009 122.820 0.275 0.000 1.865 166 A HA -0.179 4.091 4.320 -0.084 0.000 0.217 166 A C 2.247 179.834 177.584 0.005 0.000 1.191 166 A CA 2.264 54.331 52.037 0.049 0.000 0.623 166 A CB -1.246 17.618 19.000 -0.226 0.000 0.826 166 A HN 0.310 nan 8.150 nan 0.000 0.444 167 V N -0.009 119.915 119.914 0.016 0.000 2.332 167 V HA -0.282 3.787 4.120 -0.084 0.000 0.248 167 V C 3.053 179.135 176.094 -0.020 0.000 1.055 167 V CA 2.015 64.310 62.300 -0.009 0.000 1.038 167 V CB -1.422 30.388 31.823 -0.022 0.000 0.651 167 V HN 0.640 nan 8.190 nan 0.000 0.450 168 A N -0.373 122.434 122.820 -0.022 0.000 1.883 168 A HA -0.273 3.996 4.320 -0.084 0.000 0.217 168 A C 2.249 179.801 177.584 -0.052 0.000 1.186 168 A CA 2.465 54.467 52.037 -0.059 0.000 0.624 168 A CB -0.505 18.450 19.000 -0.075 0.000 0.822 168 A HN 0.520 nan 8.150 nan 0.000 0.444 169 M N -1.039 118.550 119.600 -0.019 0.000 2.175 169 M HA -0.103 4.327 4.480 -0.084 0.000 0.264 169 M C 2.193 178.488 176.300 -0.009 0.000 1.063 169 M CA 1.816 57.114 55.300 -0.005 0.000 1.119 169 M CB -0.593 32.033 32.600 0.044 0.000 1.377 169 M HN 0.434 nan 8.290 nan 0.000 0.415 170 T N 0.865 115.410 114.554 -0.015 0.000 2.737 170 T HA -0.075 4.225 4.350 -0.084 0.000 0.265 170 T C 1.731 176.422 174.700 -0.016 0.000 1.038 170 T CA 1.088 63.178 62.100 -0.017 0.000 1.144 170 T CB -0.210 68.645 68.868 -0.022 0.000 0.866 170 T HN 0.368 nan 8.240 nan 0.000 0.434 171 I N 0.515 121.071 120.570 -0.022 0.000 2.830 171 I HA 0.153 4.273 4.170 -0.084 0.000 0.263 171 I C 1.006 177.105 176.117 -0.030 0.000 1.230 171 I CA 0.502 61.788 61.300 -0.024 0.000 1.480 171 I CB -0.550 37.432 38.000 -0.030 0.000 1.095 171 I HN 0.448 nan 8.210 nan 0.000 0.455 172 G N 1.330 110.108 108.800 -0.037 0.000 2.733 172 G HA2 -0.227 3.682 3.960 -0.084 0.000 0.686 172 G HA3 -0.227 3.682 3.960 -0.084 0.000 0.686 172 G C -0.504 174.356 174.900 -0.066 0.000 1.373 172 G CA -0.605 44.475 45.100 -0.034 0.000 0.838 172 G HN 0.364 nan 8.290 nan 0.000 0.588 173 K N 0.524 120.895 120.400 -0.048 0.000 2.336 173 K HA 0.302 4.572 4.320 -0.084 0.000 0.262 173 K C 1.101 177.674 176.600 -0.045 0.000 0.992 173 K CA -0.033 56.201 56.287 -0.089 0.000 0.927 173 K CB 0.610 33.180 32.500 0.116 0.000 0.956 173 K HN 0.559 nan 8.250 nan 0.000 0.495 174 R N 0.627 121.080 120.500 -0.078 0.000 2.539 174 R HA 0.153 4.442 4.340 -0.084 0.000 0.275 174 R C -0.138 176.222 176.300 0.102 0.000 1.077 174 R CA -0.403 55.698 56.100 0.002 0.000 1.097 174 R CB 0.751 31.043 30.300 -0.015 0.000 1.018 174 R HN 0.691 nan 8.270 nan 0.000 0.483 175 A N 1.671 124.545 122.820 0.089 0.000 2.566 175 A HA 0.287 4.556 4.320 -0.084 0.000 0.245 175 A C 1.348 179.018 177.584 0.144 0.000 1.056 175 A CA 0.879 52.982 52.037 0.109 0.000 0.757 175 A CB -0.616 18.447 19.000 0.105 0.000 0.979 175 A HN 0.964 nan 8.150 nan 0.000 0.508 176 G N 1.795 110.682 108.800 0.145 0.000 2.184 176 G HA2 -0.379 3.531 3.960 -0.084 0.000 0.264 176 G HA3 -0.379 3.531 3.960 -0.084 0.000 0.264 176 G C 0.860 175.866 174.900 0.178 0.000 0.975 176 G CA 0.859 46.052 45.100 0.156 0.000 0.642 176 G HN 1.467 nan 8.290 nan 0.000 0.536 177 F N 2.011 121.978 119.950 0.028 0.000 2.111 177 F HA -0.246 4.231 4.527 -0.084 0.000 0.300 177 F C 2.432 178.224 175.800 -0.013 0.000 1.088 177 F CA 2.747 60.743 58.000 -0.005 0.000 1.243 177 F CB 0.120 39.111 39.000 -0.015 0.000 0.996 177 F HN 0.447 nan 8.300 nan 0.000 0.483 178 E N 0.467 120.566 120.200 -0.169 0.000 2.014 178 E HA -0.152 4.148 4.350 -0.084 0.000 0.190 178 E C 1.938 178.455 176.600 -0.139 0.000 0.980 178 E CA 1.411 57.650 56.400 -0.270 0.000 0.807 178 E CB -0.989 28.636 29.700 -0.125 0.000 0.770 178 E HN 0.457 nan 8.360 nan 0.000 0.451 179 E N -0.598 119.588 120.200 -0.023 0.000 2.070 179 E HA -0.172 4.128 4.350 -0.084 0.000 0.197 179 E C -0.044 176.615 176.600 0.099 0.000 1.004 179 E CA 1.197 57.615 56.400 0.031 0.000 0.805 179 E CB -0.026 29.710 29.700 0.060 0.000 0.744 179 E HN 0.206 nan 8.360 nan 0.000 0.451 180 Y N 0.279 120.555 120.300 -0.040 0.000 2.499 180 Y HA 0.189 4.688 4.550 -0.084 0.000 0.347 180 Y C -0.719 175.165 175.900 -0.027 0.000 0.987 180 Y CA -1.613 56.471 58.100 -0.027 0.000 1.044 180 Y CB 1.572 40.034 38.460 0.003 0.000 1.245 180 Y HN -0.212 nan 8.280 nan 0.000 0.461 181 S N 5.870 121.026 115.700 -0.907 0.000 2.513 181 S HA 0.519 4.939 4.470 -0.084 0.000 0.276 181 S C -0.459 173.530 174.600 -1.019 0.000 1.254 181 S CA -0.867 56.901 58.200 -0.719 0.000 1.053 181 S CB 0.374 63.305 63.200 -0.448 0.000 0.958 181 S HN 0.480 nan 8.310 nan 0.000 0.491 182 I N 2.709 123.043 120.570 -0.393 0.000 2.588 182 I HA 0.272 4.392 4.170 -0.084 0.000 0.283 182 I C 0.689 176.734 176.117 -0.119 0.000 1.119 182 I CA 0.001 61.197 61.300 -0.173 0.000 1.419 182 I CB -0.172 37.826 38.000 -0.003 0.000 1.394 182 I HN 0.666 nan 8.210 nan 0.000 0.562 183 E N 7.150 127.342 120.200 -0.013 0.000 2.204 183 E HA 0.399 4.699 4.350 -0.084 0.000 0.276 183 E C -2.213 174.415 176.600 0.047 0.000 0.974 183 E CA -1.951 54.461 56.400 0.020 0.000 0.815 183 E CB 1.132 30.879 29.700 0.078 0.000 1.119 183 E HN 0.340 nan 8.360 nan 0.000 0.393 184 P HA 0.011 nan 4.420 nan 0.000 0.271 184 P C 0.526 177.845 177.300 0.032 0.000 1.216 184 P CA 0.161 63.270 63.100 0.015 0.000 0.771 184 P CB 0.570 32.247 31.700 -0.038 0.000 0.864 185 H N 0.924 120.000 119.070 0.010 0.000 2.512 185 H HA 0.114 4.619 4.556 -0.084 0.000 0.279 185 H C -0.235 175.078 175.328 -0.025 0.000 0.999 185 H CA 0.250 56.298 56.048 0.000 0.000 1.283 185 H CB 0.409 30.188 29.762 0.029 0.000 1.421 185 H HN 0.351 nan 8.280 nan 0.000 0.554 186 S N 0.268 115.561 115.700 -0.679 0.000 2.423 186 S HA 0.309 4.729 4.470 -0.084 0.000 0.213 186 S C 0.870 175.301 174.600 -0.282 0.000 1.131 186 S CA -0.706 57.206 58.200 -0.479 0.000 1.155 186 S CB -0.178 62.668 63.200 -0.591 0.000 1.202 186 S HN 0.284 nan 8.310 nan 0.000 0.441 187 I N 3.713 124.185 120.570 -0.163 0.000 2.208 187 I HA -0.054 4.066 4.170 -0.084 0.000 0.245 187 I C -0.933 175.141 176.117 -0.071 0.000 1.097 187 I CA 0.958 62.198 61.300 -0.101 0.000 1.363 187 I CB -0.993 36.969 38.000 -0.063 0.000 1.051 187 I HN 0.439 nan 8.210 nan 0.000 0.413 188 P HA -0.199 nan 4.420 nan 0.000 0.216 188 P C 1.828 179.110 177.300 -0.030 0.000 1.150 188 P CA 1.171 64.246 63.100 -0.042 0.000 0.837 188 P CB 0.017 31.686 31.700 -0.051 0.000 0.786 189 L N -0.904 120.287 121.223 -0.053 0.000 2.046 189 L HA -0.132 4.158 4.340 -0.084 0.000 0.208 189 L C 2.064 178.968 176.870 0.057 0.000 1.077 189 L CA 2.204 57.036 54.840 -0.013 0.000 0.747 189 L CB -1.669 40.387 42.059 -0.005 0.000 0.896 189 L HN -0.061 nan 8.230 nan 0.000 0.432 190 T N -0.148 114.415 114.554 0.016 0.000 2.746 190 T HA -0.136 4.163 4.350 -0.084 0.000 0.267 190 T C 1.933 176.731 174.700 0.164 0.000 1.039 190 T CA 1.727 63.849 62.100 0.037 0.000 1.142 190 T CB -0.264 68.526 68.868 -0.130 0.000 0.866 190 T HN 0.313 nan 8.240 nan 0.000 0.444 191 L N 0.284 121.571 121.223 0.107 0.000 2.131 191 L HA -0.006 4.283 4.340 -0.084 0.000 0.210 191 L C 2.362 179.321 176.870 0.149 0.000 1.092 191 L CA 1.003 55.927 54.840 0.139 0.000 0.759 191 L CB -0.553 41.550 42.059 0.073 0.000 0.903 191 L HN 0.301 nan 8.230 nan 0.000 0.435 192 I N -0.136 120.501 120.570 0.112 0.000 2.252 192 I HA -0.176 3.943 4.170 -0.084 0.000 0.245 192 I C 2.587 178.826 176.117 0.203 0.000 1.102 192 I CA 1.379 62.733 61.300 0.091 0.000 1.385 192 I CB -0.699 37.293 38.000 -0.014 0.000 1.064 192 I HN 0.264 nan 8.210 nan 0.000 0.414 193 G N 0.434 109.421 108.800 0.313 0.000 2.408 193 G HA2 -0.185 3.725 3.960 -0.084 0.000 0.217 193 G HA3 -0.185 3.725 3.960 -0.084 0.000 0.217 193 G C 1.863 176.964 174.900 0.335 0.000 1.150 193 G CA 0.754 46.108 45.100 0.422 0.000 0.776 193 G HN 0.473 nan 8.290 nan 0.000 0.542 194 A N 1.265 124.317 122.820 0.387 0.000 1.902 194 A HA 0.278 4.547 4.320 -0.084 0.000 0.217 194 A C 2.808 180.546 177.584 0.258 0.000 1.181 194 A CA 2.187 54.392 52.037 0.280 0.000 0.623 194 A CB -0.784 18.430 19.000 0.357 0.000 0.818 194 A HN 0.749 nan 8.150 nan 0.000 0.443 195 A N -0.277 122.686 122.820 0.239 0.000 1.933 195 A HA -0.025 4.245 4.320 -0.084 0.000 0.218 195 A C 2.113 179.871 177.584 0.290 0.000 1.175 195 A CA 1.451 53.622 52.037 0.223 0.000 0.628 195 A CB -0.555 18.513 19.000 0.113 0.000 0.814 195 A HN 0.481 nan 8.150 nan 0.000 0.444 196 L N -0.797 120.587 121.223 0.268 0.000 2.217 196 L HA -0.100 4.190 4.340 -0.084 0.000 0.211 196 L C 2.385 179.445 176.870 0.317 0.000 1.107 196 L CA 0.639 55.669 54.840 0.316 0.000 0.783 196 L CB -0.460 41.764 42.059 0.274 0.000 0.919 196 L HN 0.378 nan 8.230 nan 0.000 0.442 197 L N -1.719 119.650 121.223 0.244 0.000 2.095 197 L HA -0.178 4.112 4.340 -0.084 0.000 0.204 197 L C 2.498 179.606 176.870 0.397 0.000 1.080 197 L CA 0.895 55.848 54.840 0.189 0.000 0.759 197 L CB -0.595 41.487 42.059 0.038 0.000 0.914 197 L HN 0.458 nan 8.230 nan 0.000 0.439 198 W N 0.955 122.402 121.300 0.245 0.000 2.354 198 W HA -0.280 4.323 4.660 -0.095 0.000 0.315 198 W C 2.555 179.346 176.519 0.453 0.000 1.206 198 W CA 1.437 58.944 57.345 0.270 0.000 1.290 198 W CB -0.744 28.834 29.460 0.196 0.000 1.152 198 W HN 0.150 nan 8.180 nan 0.000 0.489 199 F N 1.476 121.819 119.950 0.655 0.000 2.095 199 F HA -0.103 4.449 4.527 0.043 0.000 0.298 199 F C 2.355 178.498 175.800 0.572 0.000 1.104 199 F CA 2.876 61.218 58.000 0.571 0.000 1.232 199 F CB -1.059 38.099 39.000 0.263 0.000 0.987 199 F HN -0.138 nan 8.300 nan 0.000 0.475 200 G N -0.805 108.124 108.800 0.215 0.000 2.484 200 G HA2 -0.264 3.645 3.960 -0.084 0.000 0.218 200 G HA3 -0.264 3.645 3.960 -0.084 0.000 0.218 200 G C 1.526 176.480 174.900 0.091 0.000 1.130 200 G CA 0.338 45.422 45.100 -0.028 0.000 0.784 200 G HN 0.544 nan 8.290 nan 0.000 0.543 201 W N 0.678 122.020 121.300 0.070 0.000 2.468 201 W HA 0.036 4.639 4.660 -0.094 0.000 0.262 201 W C 1.660 178.248 176.519 0.116 0.000 1.241 201 W CA 0.210 57.568 57.345 0.021 0.000 1.232 201 W CB -0.368 28.995 29.460 -0.162 0.000 1.124 201 W HN 0.270 nan 8.180 nan 0.000 0.597 202 F N 0.165 120.309 119.950 0.323 0.000 2.134 202 F HA -0.146 4.333 4.527 -0.081 0.000 0.299 202 F C 2.643 178.639 175.800 0.326 0.000 1.097 202 F CA 2.013 60.209 58.000 0.327 0.000 1.264 202 F CB -1.058 38.088 39.000 0.243 0.000 1.001 202 F HN -0.177 nan 8.300 nan 0.000 0.479 203 G N -1.439 107.541 108.800 0.300 0.000 2.430 203 G HA2 -0.212 3.698 3.960 -0.084 0.000 0.216 203 G HA3 -0.212 3.698 3.960 -0.084 0.000 0.216 203 G C 1.516 176.529 174.900 0.187 0.000 1.146 203 G CA 0.204 45.337 45.100 0.055 0.000 0.793 203 G HN 0.284 nan 8.290 nan 0.000 0.537 204 F N 2.161 122.097 119.950 -0.023 0.000 2.014 204 F HA -0.092 4.383 4.527 -0.087 0.000 0.295 204 F C 2.507 178.425 175.800 0.197 0.000 1.145 204 F CA 2.042 59.944 58.000 -0.164 0.000 1.178 204 F CB -0.097 38.511 39.000 -0.654 0.000 0.972 204 F HN 0.049 nan 8.300 nan 0.000 0.476 205 N N 0.136 119.191 118.700 0.591 0.000 2.135 205 N HA -0.040 4.650 4.740 -0.084 0.000 0.186 205 N C 1.998 177.814 175.510 0.509 0.000 1.027 205 N CA 1.412 54.809 53.050 0.579 0.000 0.849 205 N CB -1.311 37.550 38.487 0.624 0.000 1.002 205 N HN 0.425 nan 8.380 nan 0.000 0.425 206 G N -0.306 108.781 108.800 0.478 0.000 2.443 206 G HA2 -0.114 3.796 3.960 -0.084 0.000 0.219 206 G HA3 -0.114 3.796 3.960 -0.084 0.000 0.219 206 G C 1.408 176.654 174.900 0.577 0.000 1.131 206 G CA 0.975 46.397 45.100 0.537 0.000 0.775 206 G HN 0.439 nan 8.290 nan 0.000 0.547 207 G N -0.013 108.982 108.800 0.324 0.000 2.683 207 G HA2 0.071 3.980 3.960 -0.084 0.000 0.213 207 G HA3 0.071 3.980 3.960 -0.084 0.000 0.213 207 G C 1.758 176.637 174.900 -0.035 0.000 1.142 207 G CA 0.856 45.924 45.100 -0.054 0.000 0.793 207 G HN 0.349 nan 8.290 nan 0.000 0.534 208 S N 0.731 116.477 115.700 0.077 0.000 2.507 208 S HA 0.072 4.492 4.470 -0.084 0.000 0.235 208 S C 2.455 176.836 174.600 -0.365 0.000 0.988 208 S CA 0.718 58.749 58.200 -0.281 0.000 0.944 208 S CB -0.021 62.716 63.200 -0.772 0.000 0.762 208 S HN 0.535 nan 8.310 nan 0.000 0.526 209 A N 0.702 123.524 122.820 0.002 0.000 2.167 209 A HA 0.307 4.577 4.320 -0.084 0.000 0.214 209 A C 1.142 178.742 177.584 0.027 0.000 1.151 209 A CA 0.267 52.378 52.037 0.124 0.000 0.735 209 A CB -0.479 18.686 19.000 0.275 0.000 0.802 209 A HN 0.485 nan 8.150 nan 0.000 0.467 210 L N -3.658 117.538 121.223 -0.045 0.000 4.429 210 L HA -0.282 4.008 4.340 -0.084 0.000 0.422 210 L C 0.252 177.117 176.870 -0.009 0.000 1.149 210 L CA 0.264 55.048 54.840 -0.092 0.000 0.972 210 L CB -2.420 39.585 42.059 -0.090 0.000 2.059 210 L HN 0.763 nan 8.230 nan 0.000 0.870 211 A N -0.961 121.921 122.820 0.102 0.000 2.594 211 A HA 0.792 5.062 4.320 -0.084 0.000 0.296 211 A C -0.166 177.549 177.584 0.218 0.000 1.061 211 A CA 0.034 52.154 52.037 0.137 0.000 0.689 211 A CB 1.065 20.106 19.000 0.068 0.000 1.280 211 A HN 0.697 nan 8.150 nan 0.000 0.406 212 A N 2.148 125.062 122.820 0.157 0.000 2.990 212 A HA 0.512 4.782 4.320 -0.084 0.000 0.282 212 A C 0.396 177.951 177.584 -0.049 0.000 1.688 212 A CA 0.266 52.272 52.037 -0.051 0.000 1.391 212 A CB -1.312 17.630 19.000 -0.097 0.000 1.112 212 A HN 1.007 nan 8.150 nan 0.000 0.588 213 N N -0.764 117.925 118.700 -0.018 0.000 3.201 213 N HA 0.314 5.004 4.740 -0.084 0.000 0.344 213 N C -0.493 175.006 175.510 -0.017 0.000 1.465 213 N CA -0.803 52.241 53.050 -0.009 0.000 0.731 213 N CB 0.509 39.011 38.487 0.025 0.000 1.677 213 N HN -0.034 nan 8.380 nan 0.000 0.631 214 D N -0.041 120.355 120.400 -0.006 0.000 2.178 214 D HA -0.036 4.554 4.640 -0.084 0.000 0.202 214 D C 1.965 178.260 176.300 -0.008 0.000 0.974 214 D CA 0.747 54.739 54.000 -0.012 0.000 0.841 214 D CB -0.183 40.611 40.800 -0.009 0.000 0.953 214 D HN 0.288 nan 8.370 nan 0.000 0.478 215 V N 1.320 121.243 119.914 0.015 0.000 2.295 215 V HA -0.245 3.825 4.120 -0.084 0.000 0.246 215 V C 2.518 178.627 176.094 0.025 0.000 1.049 215 V CA 1.822 64.124 62.300 0.003 0.000 1.024 215 V CB -0.841 31.027 31.823 0.074 0.000 0.648 215 V HN 0.185 nan 8.190 nan 0.000 0.447 216 A N 0.045 122.927 122.820 0.104 0.000 1.883 216 A HA -0.210 4.060 4.320 -0.084 0.000 0.217 216 A C 2.195 179.822 177.584 0.073 0.000 1.186 216 A CA 2.122 54.258 52.037 0.165 0.000 0.624 216 A CB -0.618 18.487 19.000 0.175 0.000 0.822 216 A HN 0.499 nan 8.150 nan 0.000 0.444 217 I N 0.092 120.661 120.570 -0.002 0.000 2.208 217 I HA -0.309 3.811 4.170 -0.084 0.000 0.245 217 I C 2.587 178.697 176.117 -0.012 0.000 1.097 217 I CA 1.694 62.981 61.300 -0.021 0.000 1.363 217 I CB -0.499 37.476 38.000 -0.041 0.000 1.051 217 I HN 0.525 nan 8.210 nan 0.000 0.413 218 N N 1.415 120.093 118.700 -0.036 0.000 2.106 218 N HA -0.173 4.517 4.740 -0.084 0.000 0.188 218 N C 1.953 177.411 175.510 -0.087 0.000 1.029 218 N CA 1.686 54.695 53.050 -0.067 0.000 0.848 218 N CB 0.043 38.468 38.487 -0.102 0.000 1.007 218 N HN 0.333 nan 8.380 nan 0.000 0.423 219 A N 1.017 123.776 122.820 -0.102 0.000 1.892 219 A HA -0.106 4.164 4.320 -0.084 0.000 0.218 219 A C 2.567 180.154 177.584 0.005 0.000 1.188 219 A CA 1.689 53.675 52.037 -0.085 0.000 0.631 219 A CB -0.930 18.110 19.000 0.068 0.000 0.822 219 A HN 0.204 nan 8.150 nan 0.000 0.447 220 V N -0.449 119.496 119.914 0.052 0.000 2.343 220 V HA -0.226 3.843 4.120 -0.084 0.000 0.247 220 V C 2.578 178.667 176.094 -0.009 0.000 1.051 220 V CA 1.932 64.254 62.300 0.038 0.000 1.036 220 V CB -0.704 31.202 31.823 0.139 0.000 0.654 220 V HN 0.393 nan 8.190 nan 0.000 0.451 221 V N 0.695 120.612 119.914 0.004 0.000 2.237 221 V HA -0.210 3.859 4.120 -0.084 0.000 0.245 221 V C 2.562 178.641 176.094 -0.025 0.000 1.046 221 V CA 2.221 64.523 62.300 0.004 0.000 1.007 221 V CB -0.685 31.138 31.823 0.001 0.000 0.638 221 V HN 0.548 nan 8.190 nan 0.000 0.445 222 V N -1.954 117.929 119.914 -0.052 0.000 2.490 222 V HA -0.219 3.850 4.120 -0.084 0.000 0.250 222 V C 2.209 178.240 176.094 -0.105 0.000 1.061 222 V CA 2.452 64.711 62.300 -0.069 0.000 1.064 222 V CB -1.612 30.159 31.823 -0.086 0.000 0.670 222 V HN 0.549 nan 8.190 nan 0.000 0.461 223 T N 1.077 115.554 114.554 -0.128 0.000 2.708 223 T HA -0.150 4.149 4.350 -0.084 0.000 0.266 223 T C 1.917 176.440 174.700 -0.296 0.000 1.037 223 T CA 2.006 63.967 62.100 -0.231 0.000 1.146 223 T CB -0.546 68.195 68.868 -0.212 0.000 0.865 223 T HN 0.589 nan 8.240 nan 0.000 0.435 224 N N 0.566 119.170 118.700 -0.160 0.000 2.244 224 N HA -0.065 4.625 4.740 -0.084 0.000 0.183 224 N C 1.988 177.508 175.510 0.015 0.000 1.016 224 N CA 1.240 54.292 53.050 0.002 0.000 0.866 224 N CB -0.266 38.317 38.487 0.160 0.000 0.980 224 N HN 0.365 nan 8.380 nan 0.000 0.430 225 T N 0.296 114.836 114.554 -0.024 0.000 2.668 225 T HA -0.124 4.176 4.350 -0.084 0.000 0.262 225 T C 2.083 176.756 174.700 -0.045 0.000 1.045 225 T CA 1.393 63.487 62.100 -0.010 0.000 1.152 225 T CB -0.476 68.385 68.868 -0.013 0.000 0.864 225 T HN 0.198 nan 8.240 nan 0.000 0.419 226 S N 0.968 116.610 115.700 -0.098 0.000 2.374 226 S HA -0.156 4.263 4.470 -0.084 0.000 0.227 226 S C 2.339 176.833 174.600 -0.176 0.000 1.037 226 S CA 1.550 59.683 58.200 -0.111 0.000 1.024 226 S CB -0.605 62.505 63.200 -0.150 0.000 0.861 226 S HN 0.507 nan 8.310 nan 0.000 0.456 227 A N 1.275 123.901 122.820 -0.323 0.000 1.877 227 A HA 0.169 4.439 4.320 -0.084 0.000 0.216 227 A C 2.498 179.970 177.584 -0.186 0.000 1.186 227 A CA 1.977 53.721 52.037 -0.489 0.000 0.620 227 A CB -1.436 16.927 19.000 -1.061 0.000 0.822 227 A HN 0.795 nan 8.150 nan 0.000 0.443 228 A N -0.653 122.183 122.820 0.027 0.000 1.898 228 A HA 0.036 4.305 4.320 -0.084 0.000 0.216 228 A C 2.247 179.925 177.584 0.158 0.000 1.181 228 A CA 1.726 53.879 52.037 0.192 0.000 0.620 228 A CB -0.949 18.170 19.000 0.198 0.000 0.819 228 A HN 0.370 nan 8.150 nan 0.000 0.442 229 V N -0.068 119.901 119.914 0.093 0.000 2.255 229 V HA -0.272 3.797 4.120 -0.084 0.000 0.247 229 V C 3.065 179.278 176.094 0.199 0.000 1.051 229 V CA 2.113 64.491 62.300 0.130 0.000 1.018 229 V CB -1.260 30.610 31.823 0.079 0.000 0.641 229 V HN 0.607 nan 8.190 nan 0.000 0.445 230 A N 0.230 123.115 122.820 0.108 0.000 2.019 230 A HA -0.059 4.210 4.320 -0.084 0.000 0.219 230 A C 2.339 180.007 177.584 0.141 0.000 1.164 230 A CA 1.812 53.921 52.037 0.120 0.000 0.644 230 A CB -1.015 17.976 19.000 -0.015 0.000 0.805 230 A HN 0.562 nan 8.150 nan 0.000 0.449 231 G N -1.553 107.314 108.800 0.111 0.000 2.403 231 G HA2 -0.129 3.781 3.960 -0.084 0.000 0.216 231 G HA3 -0.129 3.781 3.960 -0.084 0.000 0.216 231 G C 1.396 176.455 174.900 0.264 0.000 1.154 231 G CA 0.969 46.154 45.100 0.142 0.000 0.784 231 G HN 0.470 nan 8.290 nan 0.000 0.538 232 F N 1.375 121.416 119.950 0.151 0.000 2.146 232 F HA -0.053 4.422 4.527 -0.086 0.000 0.298 232 F C 2.656 178.567 175.800 0.185 0.000 1.096 232 F CA 1.120 59.218 58.000 0.164 0.000 1.275 232 F CB -0.213 38.864 39.000 0.129 0.000 1.008 232 F HN -0.003 nan 8.300 nan 0.000 0.480 233 V N -0.754 119.320 119.914 0.266 0.000 2.255 233 V HA -0.330 3.740 4.120 -0.084 0.000 0.247 233 V C 2.040 178.205 176.094 0.118 0.000 1.051 233 V CA 2.210 64.605 62.300 0.159 0.000 1.018 233 V CB -1.106 30.863 31.823 0.244 0.000 0.641 233 V HN 0.473 nan 8.190 nan 0.000 0.445 234 W N -0.859 120.431 121.300 -0.015 0.000 2.421 234 W HA -0.056 4.558 4.660 -0.077 0.000 0.270 234 W C 2.481 178.972 176.519 -0.045 0.000 1.233 234 W CA 1.339 58.684 57.345 -0.001 0.000 1.226 234 W CB -0.496 29.026 29.460 0.104 0.000 1.121 234 W HN 0.182 nan 8.180 nan 0.000 0.579 235 M N -0.688 118.993 119.600 0.135 0.000 2.156 235 M HA -0.164 4.266 4.480 -0.084 0.000 0.264 235 M C 1.708 178.020 176.300 0.020 0.000 1.067 235 M CA 1.459 56.773 55.300 0.024 0.000 1.131 235 M CB -0.328 32.272 32.600 -0.001 0.000 1.368 235 M HN -0.192 nan 8.290 nan 0.000 0.416 236 V N 0.822 120.666 119.914 -0.117 0.000 2.358 236 V HA -0.278 3.792 4.120 -0.084 0.000 0.246 236 V C 2.249 178.313 176.094 -0.051 0.000 1.047 236 V CA 1.676 63.926 62.300 -0.084 0.000 1.035 236 V CB -0.590 31.085 31.823 -0.246 0.000 0.658 236 V HN 0.479 nan 8.190 nan 0.000 0.452 237 I N 0.726 121.193 120.570 -0.172 0.000 2.127 237 I HA -0.205 3.915 4.170 -0.084 0.000 0.241 237 I C 2.675 178.680 176.117 -0.186 0.000 1.075 237 I CA 1.900 63.008 61.300 -0.320 0.000 1.334 237 I CB -1.103 36.446 38.000 -0.752 0.000 1.040 237 I HN 0.413 nan 8.210 nan 0.000 0.405 238 G N 0.288 109.027 108.800 -0.101 0.000 2.476 238 G HA2 -0.274 3.636 3.960 -0.084 0.000 0.218 238 G HA3 -0.274 3.636 3.960 -0.084 0.000 0.218 238 G C 1.454 176.359 174.900 0.009 0.000 1.164 238 G CA 0.430 45.514 45.100 -0.028 0.000 0.768 238 G HN 0.343 nan 8.290 nan 0.000 0.560 239 W N 1.020 122.275 121.300 -0.075 0.000 2.354 239 W HA 0.030 4.641 4.660 -0.082 0.000 0.315 239 W C 2.638 179.115 176.519 -0.070 0.000 1.206 239 W CA 0.775 58.081 57.345 -0.064 0.000 1.290 239 W CB -0.808 28.603 29.460 -0.081 0.000 1.152 239 W HN 0.179 nan 8.180 nan 0.000 0.489 240 I N 0.635 121.298 120.570 0.156 0.000 2.315 240 I HA -0.327 3.793 4.170 -0.084 0.000 0.251 240 I C 1.898 178.027 176.117 0.020 0.000 1.125 240 I CA 1.413 62.737 61.300 0.040 0.000 1.392 240 I CB -0.433 37.544 38.000 -0.039 0.000 1.065 240 I HN -0.157 nan 8.210 nan 0.000 0.424 241 K N 0.500 120.905 120.400 0.008 0.000 2.374 241 K HA 0.274 4.544 4.320 -0.084 0.000 0.196 241 K C 0.851 177.469 176.600 0.029 0.000 1.023 241 K CA 0.693 56.984 56.287 0.005 0.000 1.103 241 K CB 1.164 33.659 32.500 -0.009 0.000 0.848 241 K HN 0.492 nan 8.250 nan 0.000 0.528 242 G N 1.073 109.906 108.800 0.055 0.000 1.812 242 G HA2 -0.119 3.791 3.960 -0.084 0.000 0.053 242 G HA3 -0.119 3.791 3.960 -0.084 0.000 0.053 242 G C -1.350 173.582 174.900 0.054 0.000 0.844 242 G CA -0.677 44.455 45.100 0.054 0.000 1.151 242 G HN 0.052 nan 8.290 nan 0.000 0.362 243 K N 2.350 122.734 120.400 -0.027 0.000 2.259 243 K HA 0.676 4.946 4.320 -0.084 0.000 0.249 243 K C -2.476 173.976 176.600 -0.246 0.000 0.942 243 K CA -2.207 53.990 56.287 -0.150 0.000 0.816 243 K CB 2.191 34.628 32.500 -0.105 0.000 1.155 243 K HN 0.253 nan 8.250 nan 0.000 0.428 244 P HA 0.141 nan 4.420 nan 0.000 0.260 244 P C -0.133 177.016 177.300 -0.251 0.000 1.651 244 P CA -0.375 62.453 63.100 -0.452 0.000 1.139 244 P CB 0.293 31.434 31.700 -0.932 0.000 1.756 245 G N 2.282 111.019 108.800 -0.104 0.000 2.544 245 G HA2 0.158 4.067 3.960 -0.084 0.000 0.242 245 G HA3 0.158 4.067 3.960 -0.084 0.000 0.242 245 G C 1.194 176.086 174.900 -0.012 0.000 1.247 245 G CA -0.210 44.863 45.100 -0.045 0.000 0.840 245 G HN 0.419 nan 8.290 nan 0.000 0.578 246 S N 1.340 117.036 115.700 -0.006 0.000 2.402 246 S HA -0.090 4.329 4.470 -0.084 0.000 0.229 246 S C 2.245 176.885 174.600 0.065 0.000 1.021 246 S CA 0.650 58.864 58.200 0.023 0.000 0.974 246 S CB -0.323 62.886 63.200 0.016 0.000 0.800 246 S HN 0.442 nan 8.310 nan 0.000 0.484 247 L N 1.524 122.785 121.223 0.063 0.000 2.046 247 L HA -0.024 4.266 4.340 -0.084 0.000 0.208 247 L C 3.006 179.961 176.870 0.142 0.000 1.077 247 L CA 1.354 56.244 54.840 0.084 0.000 0.747 247 L CB -1.366 40.725 42.059 0.054 0.000 0.896 247 L HN 0.530 nan 8.230 nan 0.000 0.432 248 G N 0.369 109.288 108.800 0.200 0.000 2.418 248 G HA2 -0.209 3.701 3.960 -0.084 0.000 0.217 248 G HA3 -0.209 3.701 3.960 -0.084 0.000 0.217 248 G C 1.587 176.663 174.900 0.293 0.000 1.158 248 G CA 0.657 45.997 45.100 0.401 0.000 0.771 248 G HN 0.272 nan 8.290 nan 0.000 0.545 249 I N 1.128 121.804 120.570 0.176 0.000 2.163 249 I HA -0.208 3.911 4.170 -0.084 0.000 0.243 249 I C 2.953 179.100 176.117 0.050 0.000 1.085 249 I CA 1.499 62.875 61.300 0.125 0.000 1.347 249 I CB -0.394 37.664 38.000 0.096 0.000 1.044 249 I HN 0.200 nan 8.210 nan 0.000 0.408 250 V N -2.778 117.178 119.914 0.070 0.000 2.548 250 V HA -0.125 3.944 4.120 -0.084 0.000 0.249 250 V C 2.314 178.360 176.094 -0.080 0.000 1.055 250 V CA 1.755 64.099 62.300 0.073 0.000 1.065 250 V CB -0.744 31.206 31.823 0.212 0.000 0.681 250 V HN 0.270 nan 8.190 nan 0.000 0.462 251 S N 1.511 117.122 115.700 -0.148 0.000 2.402 251 S HA 0.016 4.436 4.470 -0.084 0.000 0.229 251 S C 2.016 176.032 174.600 -0.973 0.000 1.021 251 S CA 1.406 59.357 58.200 -0.414 0.000 0.974 251 S CB -0.670 62.281 63.200 -0.415 0.000 0.800 251 S HN 0.812 nan 8.310 nan 0.000 0.484 252 G N 1.467 109.612 108.800 -1.090 0.000 2.404 252 G HA2 -0.017 3.893 3.960 -0.084 0.000 0.215 252 G HA3 -0.017 3.893 3.960 -0.084 0.000 0.215 252 G C 1.569 176.123 174.900 -0.577 0.000 1.174 252 G CA 0.772 45.101 45.100 -1.285 0.000 0.780 252 G HN 0.561 nan 8.290 nan 0.000 0.537 253 A N 0.780 123.383 122.820 -0.361 0.000 1.902 253 A HA 0.049 4.319 4.320 -0.084 0.000 0.217 253 A C 2.393 179.652 177.584 -0.540 0.000 1.181 253 A CA 1.246 53.068 52.037 -0.358 0.000 0.623 253 A CB -0.355 18.523 19.000 -0.203 0.000 0.818 253 A HN 0.379 nan 8.150 nan 0.000 0.443 254 I N -0.314 119.955 120.570 -0.502 0.000 2.286 254 I HA -0.277 3.843 4.170 -0.084 0.000 0.248 254 I C 2.966 178.738 176.117 -0.576 0.000 1.115 254 I CA 0.958 61.927 61.300 -0.553 0.000 1.392 254 I CB -0.395 37.346 38.000 -0.432 0.000 1.065 254 I HN 0.375 nan 8.210 nan 0.000 0.418 255 A N 1.066 123.579 122.820 -0.512 0.000 1.908 255 A HA -0.157 4.112 4.320 -0.084 0.000 0.218 255 A C 2.445 179.839 177.584 -0.316 0.000 1.181 255 A CA 2.006 53.817 52.037 -0.376 0.000 0.627 255 A CB -1.424 17.416 19.000 -0.266 0.000 0.818 255 A HN 0.460 nan 8.150 nan 0.000 0.445 256 G N -0.454 108.143 108.800 -0.339 0.000 2.422 256 G HA2 -0.122 3.788 3.960 -0.084 0.000 0.218 256 G HA3 -0.122 3.788 3.960 -0.084 0.000 0.218 256 G C 1.547 176.168 174.900 -0.466 0.000 1.146 256 G CA 0.986 45.910 45.100 -0.294 0.000 0.769 256 G HN 0.435 nan 8.290 nan 0.000 0.547 257 L N 0.451 121.217 121.223 -0.761 0.000 2.056 257 L HA 0.010 4.300 4.340 -0.084 0.000 0.207 257 L C 3.382 179.708 176.870 -0.905 0.000 1.078 257 L CA 0.944 55.060 54.840 -1.208 0.000 0.749 257 L CB -0.330 40.466 42.059 -2.106 0.000 0.901 257 L HN 0.300 nan 8.230 nan 0.000 0.433 258 A N -0.015 122.392 122.820 -0.689 0.000 1.898 258 A HA -0.136 4.134 4.320 -0.084 0.000 0.216 258 A C 2.514 179.930 177.584 -0.280 0.000 1.181 258 A CA 1.616 53.279 52.037 -0.624 0.000 0.620 258 A CB -0.690 17.954 19.000 -0.592 0.000 0.819 258 A HN 0.383 nan 8.150 nan 0.000 0.442 259 A N -0.542 122.164 122.820 -0.191 0.000 1.933 259 A HA -0.076 4.194 4.320 -0.084 0.000 0.218 259 A C 2.059 179.584 177.584 -0.098 0.000 1.175 259 A CA 1.730 53.720 52.037 -0.078 0.000 0.628 259 A CB -0.500 18.531 19.000 0.051 0.000 0.814 259 A HN 0.549 nan 8.150 nan 0.000 0.444 260 I N -0.323 120.173 120.570 -0.124 0.000 2.617 260 I HA -0.104 4.016 4.170 -0.084 0.000 0.256 260 I C 2.244 178.396 176.117 0.058 0.000 1.167 260 I CA 1.700 62.951 61.300 -0.082 0.000 1.469 260 I CB -0.529 37.378 38.000 -0.156 0.000 1.098 260 I HN 0.286 nan 8.210 nan 0.000 0.436 261 T N 2.891 117.553 114.554 0.180 0.000 2.624 261 T HA -0.131 4.168 4.350 -0.084 0.000 0.268 261 T C -0.567 174.421 174.700 0.480 0.000 1.041 261 T CA 2.312 64.712 62.100 0.501 0.000 1.159 261 T CB -1.506 67.849 68.868 0.811 0.000 0.863 261 T HN 0.376 nan 8.240 nan 0.000 0.434 262 P HA 0.123 nan 4.420 nan 0.000 0.226 262 P C 0.731 178.237 177.300 0.343 0.000 1.153 262 P CA 1.109 64.427 63.100 0.363 0.000 0.777 262 P CB 0.015 31.862 31.700 0.245 0.000 0.794 263 A N -0.649 122.288 122.820 0.195 0.000 2.324 263 A HA 0.532 4.802 4.320 -0.084 0.000 0.220 263 A C 2.223 179.701 177.584 -0.176 0.000 1.209 263 A CA 0.664 52.762 52.037 0.101 0.000 0.918 263 A CB -0.749 18.270 19.000 0.032 0.000 0.959 263 A HN 0.097 nan 8.150 nan 0.000 0.507 264 A N 0.199 122.935 122.820 -0.140 0.000 1.969 264 A HA -0.137 4.133 4.320 -0.084 0.000 0.223 264 A C 2.071 179.141 177.584 -0.858 0.000 1.218 264 A CA 2.213 54.064 52.037 -0.310 0.000 0.667 264 A CB -1.136 17.890 19.000 0.042 0.000 0.826 264 A HN 1.002 nan 8.150 nan 0.000 0.472 265 G N -3.560 104.026 108.800 -2.025 0.000 3.189 265 G HA2 0.372 4.282 3.960 -0.084 0.000 0.225 265 G HA3 0.372 4.282 3.960 -0.084 0.000 0.225 265 G C 0.794 175.037 174.900 -1.094 0.000 1.159 265 G CA 0.405 44.300 45.100 -2.010 0.000 0.763 265 G HN 0.511 nan 8.290 nan 0.000 0.549 266 F N -0.251 119.477 119.950 -0.371 0.000 2.778 266 F HA 0.262 4.741 4.527 -0.081 0.000 0.314 266 F C 1.048 176.754 175.800 -0.157 0.000 1.073 266 F CA -0.521 57.371 58.000 -0.180 0.000 1.218 266 F CB 0.573 39.493 39.000 -0.133 0.000 1.037 266 F HN 0.009 nan 8.300 nan 0.000 0.594 267 V N -0.828 119.081 119.914 -0.008 0.000 3.109 267 V HA 0.536 4.606 4.120 -0.084 0.000 0.317 267 V C -0.524 175.541 176.094 -0.048 0.000 1.074 267 V CA -0.987 61.300 62.300 -0.022 0.000 1.033 267 V CB 1.354 33.176 31.823 -0.001 0.000 1.111 267 V HN 0.126 nan 8.190 nan 0.000 0.458 268 D N 0.454 120.844 120.400 -0.016 0.000 2.478 268 D HA 0.311 4.901 4.640 -0.084 0.000 0.263 268 D C 0.943 177.248 176.300 0.008 0.000 1.153 268 D CA -0.141 53.855 54.000 -0.006 0.000 1.038 268 D CB 1.336 42.149 40.800 0.022 0.000 1.120 268 D HN 0.345 nan 8.370 nan 0.000 0.564 269 V N 0.246 120.165 119.914 0.009 0.000 2.332 269 V HA -0.273 3.797 4.120 -0.084 0.000 0.248 269 V C 2.034 178.145 176.094 0.028 0.000 1.055 269 V CA 2.063 64.370 62.300 0.011 0.000 1.038 269 V CB -0.594 31.236 31.823 0.011 0.000 0.651 269 V HN 0.561 nan 8.190 nan 0.000 0.450 270 K N -0.224 120.203 120.400 0.045 0.000 2.097 270 K HA -0.072 4.198 4.320 -0.084 0.000 0.206 270 K C 2.122 178.767 176.600 0.075 0.000 1.049 270 K CA 1.321 57.642 56.287 0.058 0.000 0.933 270 K CB -0.638 31.903 32.500 0.068 0.000 0.717 270 K HN 0.617 nan 8.250 nan 0.000 0.442 271 G N 1.168 110.019 108.800 0.085 0.000 2.408 271 G HA2 -0.210 3.700 3.960 -0.084 0.000 0.217 271 G HA3 -0.210 3.700 3.960 -0.084 0.000 0.217 271 G C 1.619 176.563 174.900 0.074 0.000 1.150 271 G CA 0.766 45.925 45.100 0.098 0.000 0.776 271 G HN 0.328 nan 8.290 nan 0.000 0.542 272 A N 0.722 123.565 122.820 0.039 0.000 1.972 272 A HA 0.066 4.335 4.320 -0.084 0.000 0.219 272 A C 2.354 179.964 177.584 0.043 0.000 1.169 272 A CA 1.099 53.146 52.037 0.017 0.000 0.635 272 A CB -0.298 18.694 19.000 -0.013 0.000 0.810 272 A HN 0.393 nan 8.150 nan 0.000 0.446 273 I N 0.015 120.617 120.570 0.053 0.000 2.252 273 I HA -0.208 3.912 4.170 -0.084 0.000 0.245 273 I C 2.572 178.748 176.117 0.098 0.000 1.102 273 I CA 1.545 62.881 61.300 0.060 0.000 1.385 273 I CB -0.326 37.701 38.000 0.046 0.000 1.064 273 I HN 0.355 nan 8.210 nan 0.000 0.414 274 V N -0.406 119.583 119.914 0.126 0.000 2.453 274 V HA -0.177 3.893 4.120 -0.084 0.000 0.247 274 V C 2.233 178.505 176.094 0.297 0.000 1.048 274 V CA 1.324 63.729 62.300 0.177 0.000 1.049 274 V CB -0.604 31.331 31.823 0.187 0.000 0.672 274 V HN 0.300 nan 8.190 nan 0.000 0.457 275 I N 1.733 122.489 120.570 0.311 0.000 2.208 275 I HA -0.144 3.976 4.170 -0.084 0.000 0.245 275 I C 2.754 179.126 176.117 0.426 0.000 1.097 275 I CA 1.972 63.536 61.300 0.439 0.000 1.363 275 I CB -1.025 37.037 38.000 0.103 0.000 1.051 275 I HN 0.494 nan 8.210 nan 0.000 0.413 276 G N 0.523 109.444 108.800 0.200 0.000 2.394 276 G HA2 -0.176 3.734 3.960 -0.084 0.000 0.215 276 G HA3 -0.176 3.734 3.960 -0.084 0.000 0.215 276 G C 1.747 176.736 174.900 0.148 0.000 1.165 276 G CA 0.205 45.383 45.100 0.131 0.000 0.784 276 G HN 0.253 nan 8.290 nan 0.000 0.535 277 L N 0.387 121.694 121.223 0.140 0.000 1.989 277 L HA -0.138 4.151 4.340 -0.084 0.000 0.211 277 L C 3.030 179.936 176.870 0.059 0.000 1.071 277 L CA 1.164 56.071 54.840 0.111 0.000 0.749 277 L CB -0.230 41.884 42.059 0.092 0.000 0.890 277 L HN 0.139 nan 8.230 nan 0.000 0.431 278 V N -0.238 119.681 119.914 0.009 0.000 2.343 278 V HA -0.298 3.772 4.120 -0.084 0.000 0.247 278 V C 2.714 178.665 176.094 -0.237 0.000 1.051 278 V CA 1.671 63.823 62.300 -0.246 0.000 1.036 278 V CB -1.083 30.339 31.823 -0.668 0.000 0.654 278 V HN 0.576 nan 8.190 nan 0.000 0.451 279 A N 0.751 123.568 122.820 -0.006 0.000 1.908 279 A HA -0.159 4.111 4.320 -0.084 0.000 0.218 279 A C 2.447 180.131 177.584 0.167 0.000 1.181 279 A CA 2.169 54.286 52.037 0.132 0.000 0.627 279 A CB -1.351 17.812 19.000 0.272 0.000 0.818 279 A HN 0.539 nan 8.150 nan 0.000 0.445 280 G N -0.121 108.810 108.800 0.217 0.000 2.440 280 G HA2 -0.210 3.699 3.960 -0.084 0.000 0.218 280 G HA3 -0.210 3.699 3.960 -0.084 0.000 0.218 280 G C 1.541 176.644 174.900 0.337 0.000 1.154 280 G CA 1.178 46.550 45.100 0.453 0.000 0.767 280 G HN 0.496 nan 8.290 nan 0.000 0.552 281 I N 0.891 121.521 120.570 0.099 0.000 2.133 281 I HA -0.174 3.945 4.170 -0.084 0.000 0.238 281 I C 3.030 179.156 176.117 0.017 0.000 1.074 281 I CA 1.398 62.693 61.300 -0.008 0.000 1.342 281 I CB -0.522 37.434 38.000 -0.074 0.000 1.053 281 I HN 0.190 nan 8.210 nan 0.000 0.404 282 V N -1.173 118.722 119.914 -0.032 0.000 2.287 282 V HA -0.301 3.768 4.120 -0.084 0.000 0.248 282 V C 2.492 178.614 176.094 0.046 0.000 1.053 282 V CA 1.807 64.087 62.300 -0.035 0.000 1.027 282 V CB -1.550 30.200 31.823 -0.122 0.000 0.646 282 V HN 0.511 nan 8.190 nan 0.000 0.447 283 C N -0.441 118.936 119.300 0.128 0.000 2.413 283 C HA -0.108 4.301 4.460 -0.084 0.000 0.277 283 C C 2.610 177.764 174.990 0.274 0.000 1.265 283 C CA 1.478 60.607 59.018 0.186 0.000 1.752 283 C CB -1.457 26.443 27.740 0.266 0.000 1.998 283 C HN 0.737 nan 8.230 nan 0.000 0.489 284 Y N 1.301 121.676 120.300 0.125 0.000 2.145 284 Y HA -0.111 4.388 4.550 -0.085 0.000 0.286 284 Y C 2.273 178.089 175.900 -0.140 0.000 1.145 284 Y CA 1.481 59.396 58.100 -0.309 0.000 1.148 284 Y CB -0.418 37.544 38.460 -0.830 0.000 0.981 284 Y HN 0.223 nan 8.280 nan 0.000 0.507 285 L N -0.729 120.574 121.223 0.133 0.000 2.046 285 L HA -0.231 4.058 4.340 -0.084 0.000 0.208 285 L C 2.740 179.694 176.870 0.139 0.000 1.077 285 L CA 1.119 56.033 54.840 0.123 0.000 0.747 285 L CB -1.030 41.074 42.059 0.074 0.000 0.896 285 L HN 0.308 nan 8.230 nan 0.000 0.432 286 A N 0.003 122.887 122.820 0.108 0.000 1.902 286 A HA -0.291 3.979 4.320 -0.084 0.000 0.217 286 A C 2.358 180.136 177.584 0.324 0.000 1.181 286 A CA 2.083 54.227 52.037 0.178 0.000 0.623 286 A CB -0.555 18.352 19.000 -0.156 0.000 0.818 286 A HN 0.466 nan 8.150 nan 0.000 0.443 287 M N -0.489 119.196 119.600 0.142 0.000 2.086 287 M HA -0.199 4.231 4.480 -0.084 0.000 0.261 287 M C 1.294 177.642 176.300 0.081 0.000 1.067 287 M CA 2.499 57.871 55.300 0.119 0.000 1.116 287 M CB -0.393 32.185 32.600 -0.036 0.000 1.348 287 M HN 0.298 nan 8.290 nan 0.000 0.407 288 D N -0.086 120.305 120.400 -0.015 0.000 2.144 288 D HA -0.158 4.432 4.640 -0.084 0.000 0.199 288 D C 1.700 178.075 176.300 0.124 0.000 0.984 288 D CA 1.319 55.331 54.000 0.020 0.000 0.834 288 D CB -0.463 40.358 40.800 0.035 0.000 0.955 288 D HN 0.483 nan 8.370 nan 0.000 0.465 289 F N 1.578 121.578 119.950 0.084 0.000 2.113 289 F HA -0.128 4.348 4.527 -0.085 0.000 0.297 289 F C 2.388 178.244 175.800 0.094 0.000 1.103 289 F CA 1.164 59.226 58.000 0.102 0.000 1.248 289 F CB 0.038 39.130 39.000 0.154 0.000 0.999 289 F HN -0.214 nan 8.300 nan 0.000 0.475 290 R N 1.225 121.869 120.500 0.239 0.000 2.096 290 R HA -0.182 4.107 4.340 -0.084 0.000 0.235 290 R C 2.139 178.431 176.300 -0.014 0.000 1.127 290 R CA 2.131 58.263 56.100 0.054 0.000 0.968 290 R CB -0.928 29.519 30.300 0.246 0.000 0.861 290 R HN 0.464 nan 8.270 nan 0.000 0.440 291 I N 1.340 121.932 120.570 0.037 0.000 2.202 291 I HA -0.261 3.859 4.170 -0.084 0.000 0.242 291 I C 2.761 178.839 176.117 -0.065 0.000 1.091 291 I CA 1.472 62.786 61.300 0.023 0.000 1.368 291 I CB -0.418 37.591 38.000 0.015 0.000 1.058 291 I HN 0.249 nan 8.210 nan 0.000 0.410 292 K N 1.424 121.754 120.400 -0.117 0.000 2.044 292 K HA -0.224 4.045 4.320 -0.084 0.000 0.210 292 K C 1.759 178.229 176.600 -0.217 0.000 1.049 292 K CA 1.533 57.722 56.287 -0.164 0.000 0.927 292 K CB 0.018 32.404 32.500 -0.191 0.000 0.713 292 K HN 0.065 nan 8.250 nan 0.000 0.443 293 K N 1.058 121.260 120.400 -0.330 0.000 2.555 293 K HA -0.025 4.245 4.320 -0.084 0.000 0.193 293 K C 0.193 176.718 176.600 -0.125 0.000 1.032 293 K CA 0.523 56.639 56.287 -0.285 0.000 1.004 293 K CB 0.000 32.249 32.500 -0.419 0.000 0.804 293 K HN 0.288 nan 8.250 nan 0.000 0.496 294 K N 0.178 120.541 120.400 -0.062 0.000 3.209 294 K HA -0.172 4.098 4.320 -0.084 0.000 0.289 294 K C -0.310 176.434 176.600 0.240 0.000 1.191 294 K CA 0.419 56.743 56.287 0.062 0.000 0.851 294 K CB -1.630 30.873 32.500 0.004 0.000 1.242 294 K HN 0.201 nan 8.250 nan 0.000 0.480 295 I N 1.210 121.847 120.570 0.111 0.000 2.416 295 I HA 0.008 4.127 4.170 -0.084 0.000 0.288 295 I C 0.922 177.032 176.117 -0.013 0.000 1.051 295 I CA -0.146 61.172 61.300 0.030 0.000 1.375 295 I CB 0.611 38.554 38.000 -0.095 0.000 1.407 295 I HN 0.009 nan 8.210 nan 0.000 0.516 296 D N 6.380 126.613 120.400 -0.278 0.000 2.896 296 D HA -0.025 4.564 4.640 -0.084 0.000 0.240 296 D C 0.367 176.441 176.300 -0.377 0.000 1.193 296 D CA 0.080 53.627 54.000 -0.755 0.000 0.983 296 D CB 0.198 40.305 40.800 -1.154 0.000 1.074 296 D HN 0.350 nan 8.370 nan 0.000 0.496 297 E N 1.030 121.114 120.200 -0.193 0.000 2.325 297 E HA 0.067 4.367 4.350 -0.084 0.000 0.295 297 E C 0.809 177.364 176.600 -0.076 0.000 1.461 297 E CA -0.092 56.254 56.400 -0.090 0.000 1.698 297 E CB -0.135 29.562 29.700 -0.005 0.000 1.496 297 E HN 0.202 nan 8.360 nan 0.000 0.474 298 S N 0.919 116.510 115.700 -0.182 0.000 2.426 298 S HA -0.265 4.155 4.470 -0.084 0.000 0.332 298 S C 1.403 175.943 174.600 -0.101 0.000 1.213 298 S CA 1.924 60.019 58.200 -0.175 0.000 1.436 298 S CB -0.319 62.749 63.200 -0.219 0.000 1.351 298 S HN 0.589 nan 8.310 nan 0.000 0.474 299 L N 1.350 122.485 121.223 -0.147 0.000 2.848 299 L HA 0.252 4.542 4.340 -0.084 0.000 0.240 299 L C -0.343 176.581 176.870 0.090 0.000 1.232 299 L CA -0.144 54.639 54.840 -0.094 0.000 1.031 299 L CB -0.320 41.510 42.059 -0.381 0.000 1.338 299 L HN 0.191 nan 8.230 nan 0.000 0.509 300 D N 1.045 121.518 120.400 0.121 0.000 2.686 300 D HA -0.237 4.353 4.640 -0.084 0.000 0.235 300 D C 1.378 177.838 176.300 0.266 0.000 1.160 300 D CA 0.879 55.007 54.000 0.212 0.000 0.645 300 D CB -0.128 40.795 40.800 0.204 0.000 1.039 300 D HN 0.539 nan 8.370 nan 0.000 0.423 301 A N -0.837 122.159 122.820 0.293 0.000 1.930 301 A HA -0.132 4.137 4.320 -0.084 0.000 0.217 301 A C 2.035 179.823 177.584 0.340 0.000 1.175 301 A CA 1.679 53.967 52.037 0.417 0.000 0.627 301 A CB -0.533 18.641 19.000 0.289 0.000 0.815 301 A HN 0.551 nan 8.150 nan 0.000 0.443 302 W N 0.627 121.990 121.300 0.104 0.000 2.352 302 W HA -0.085 4.525 4.660 -0.084 0.000 0.322 302 W C 2.474 178.990 176.519 -0.005 0.000 1.208 302 W CA 2.317 59.652 57.345 -0.016 0.000 1.286 302 W CB -0.572 28.830 29.460 -0.097 0.000 1.167 302 W HN 0.310 nan 8.180 nan 0.000 0.469 303 A N 0.256 122.974 122.820 -0.169 0.000 1.948 303 A HA -0.197 4.073 4.320 -0.084 0.000 0.220 303 A C 2.052 179.465 177.584 -0.285 0.000 1.177 303 A CA 2.336 54.103 52.037 -0.449 0.000 0.636 303 A CB -0.879 18.172 19.000 0.085 0.000 0.815 303 A HN 0.479 nan 8.150 nan 0.000 0.449 304 I N -2.787 117.708 120.570 -0.126 0.000 2.512 304 I HA -0.017 4.102 4.170 -0.084 0.000 0.247 304 I C 2.406 178.371 176.117 -0.253 0.000 1.094 304 I CA 0.603 61.793 61.300 -0.184 0.000 1.427 304 I CB -0.402 37.460 38.000 -0.230 0.000 1.149 304 I HN 0.339 nan 8.210 nan 0.000 0.438 305 H N 0.412 119.508 119.070 0.045 0.000 2.370 305 H HA 0.090 4.594 4.556 -0.086 0.000 0.304 305 H C 2.261 177.691 175.328 0.169 0.000 1.055 305 H CA 1.393 57.539 56.048 0.163 0.000 1.373 305 H CB -0.368 29.575 29.762 0.302 0.000 1.423 305 H HN 0.290 nan 8.280 nan 0.000 0.533 306 G N 2.168 111.062 108.800 0.156 0.000 2.511 306 G HA2 -0.204 3.706 3.960 -0.084 0.000 0.216 306 G HA3 -0.204 3.706 3.960 -0.084 0.000 0.216 306 G C 1.640 176.615 174.900 0.125 0.000 1.218 306 G CA 0.855 46.023 45.100 0.113 0.000 0.788 306 G HN 0.155 nan 8.290 nan 0.000 0.560 307 I N 1.881 122.288 120.570 -0.272 0.000 2.252 307 I HA -0.047 4.073 4.170 -0.084 0.000 0.245 307 I C 3.082 179.245 176.117 0.078 0.000 1.102 307 I CA 1.276 62.503 61.300 -0.121 0.000 1.385 307 I CB -1.736 36.047 38.000 -0.363 0.000 1.064 307 I HN 0.243 nan 8.210 nan 0.000 0.414 308 G N 0.728 109.547 108.800 0.032 0.000 2.422 308 G HA2 -0.173 3.736 3.960 -0.084 0.000 0.218 308 G HA3 -0.173 3.736 3.960 -0.084 0.000 0.218 308 G C 1.739 176.721 174.900 0.137 0.000 1.146 308 G CA 0.871 46.021 45.100 0.085 0.000 0.769 308 G HN 0.485 nan 8.290 nan 0.000 0.547 309 G N 0.474 109.389 108.800 0.191 0.000 2.403 309 G HA2 -0.074 3.836 3.960 -0.084 0.000 0.216 309 G HA3 -0.074 3.836 3.960 -0.084 0.000 0.216 309 G C 1.701 176.736 174.900 0.224 0.000 1.154 309 G CA 0.680 45.937 45.100 0.261 0.000 0.784 309 G HN 0.421 nan 8.290 nan 0.000 0.538 310 L N -0.298 121.083 121.223 0.263 0.000 1.976 310 L HA -0.018 4.272 4.340 -0.084 0.000 0.209 310 L C 2.617 179.616 176.870 0.216 0.000 1.071 310 L CA 1.913 56.894 54.840 0.235 0.000 0.746 310 L CB -0.369 41.868 42.059 0.296 0.000 0.890 310 L HN 0.542 nan 8.230 nan 0.000 0.432 311 W N 0.761 122.113 121.300 0.086 0.000 2.318 311 W HA -0.220 4.389 4.660 -0.085 0.000 0.313 311 W C 1.801 178.360 176.519 0.067 0.000 1.221 311 W CA 1.446 58.829 57.345 0.063 0.000 1.266 311 W CB -0.635 28.851 29.460 0.044 0.000 1.150 311 W HN 0.326 nan 8.180 nan 0.000 0.496 312 G N 0.517 109.083 108.800 -0.390 0.000 2.440 312 G HA2 -0.287 3.623 3.960 -0.084 0.000 0.218 312 G HA3 -0.287 3.623 3.960 -0.084 0.000 0.218 312 G C 1.577 176.298 174.900 -0.298 0.000 1.154 312 G CA 1.361 46.148 45.100 -0.520 0.000 0.767 312 G HN 0.361 nan 8.290 nan 0.000 0.552 313 S N -0.223 115.417 115.700 -0.100 0.000 2.402 313 S HA -0.067 4.353 4.470 -0.084 0.000 0.229 313 S C 2.433 176.982 174.600 -0.085 0.000 1.021 313 S CA 1.007 59.186 58.200 -0.034 0.000 0.974 313 S CB -0.063 63.152 63.200 0.026 0.000 0.800 313 S HN 0.196 nan 8.310 nan 0.000 0.484 314 V N 1.741 121.588 119.914 -0.112 0.000 2.346 314 V HA -0.062 4.008 4.120 -0.084 0.000 0.244 314 V C 2.620 178.601 176.094 -0.189 0.000 1.037 314 V CA 1.430 63.684 62.300 -0.076 0.000 1.029 314 V CB -1.119 30.742 31.823 0.062 0.000 0.663 314 V HN 0.510 nan 8.190 nan 0.000 0.454 315 A N -0.008 122.492 122.820 -0.534 0.000 2.032 315 A HA -0.187 4.082 4.320 -0.084 0.000 0.221 315 A C 2.357 179.783 177.584 -0.264 0.000 1.165 315 A CA 2.059 53.707 52.037 -0.648 0.000 0.645 315 A CB -0.686 17.490 19.000 -1.374 0.000 0.807 315 A HN 0.361 nan 8.150 nan 0.000 0.453 316 V N -0.272 119.525 119.914 -0.195 0.000 2.332 316 V HA -0.210 3.860 4.120 -0.084 0.000 0.248 316 V C 2.725 178.782 176.094 -0.061 0.000 1.055 316 V CA 2.010 64.267 62.300 -0.072 0.000 1.038 316 V CB -1.345 30.466 31.823 -0.021 0.000 0.651 316 V HN 0.622 nan 8.190 nan 0.000 0.450 317 G N -0.901 107.861 108.800 -0.062 0.000 2.598 317 G HA2 -0.084 3.825 3.960 -0.084 0.000 0.215 317 G HA3 -0.084 3.825 3.960 -0.084 0.000 0.215 317 G C 1.430 176.344 174.900 0.022 0.000 1.131 317 G CA 0.567 45.649 45.100 -0.029 0.000 0.785 317 G HN 0.530 nan 8.290 nan 0.000 0.539 318 I N -0.684 119.904 120.570 0.031 0.000 2.810 318 I HA 0.167 4.286 4.170 -0.084 0.000 0.262 318 I C 2.032 178.240 176.117 0.152 0.000 1.131 318 I CA 0.506 61.856 61.300 0.084 0.000 1.453 318 I CB 0.124 38.181 38.000 0.094 0.000 1.161 318 I HN 0.042 nan 8.210 nan 0.000 0.444 319 L N 0.758 122.063 121.223 0.137 0.000 2.616 319 L HA 0.365 4.655 4.340 -0.084 0.000 0.229 319 L C 1.188 178.166 176.870 0.180 0.000 1.110 319 L CA -0.395 54.587 54.840 0.237 0.000 0.884 319 L CB -0.156 41.995 42.059 0.154 0.000 1.115 319 L HN 0.033 nan 8.230 nan 0.000 0.481 320 A N 1.804 124.670 122.820 0.075 0.000 2.583 320 A HA -0.095 4.175 4.320 -0.084 0.000 0.249 320 A C 0.219 177.656 177.584 -0.245 0.000 1.035 320 A CA 0.526 52.552 52.037 -0.018 0.000 0.777 320 A CB -0.332 18.636 19.000 -0.054 0.000 0.942 320 A HN 0.352 nan 8.150 nan 0.000 0.516 321 N N 3.684 122.167 118.700 -0.362 0.000 2.444 321 N HA 0.348 5.038 4.740 -0.084 0.000 0.262 321 N C -2.161 173.108 175.510 -0.400 0.000 0.974 321 N CA -2.287 50.280 53.050 -0.805 0.000 0.933 321 N CB 1.721 39.825 38.487 -0.639 0.000 1.137 321 N HN 0.132 nan 8.380 nan 0.000 0.498 322 P HA -0.126 nan 4.420 nan 0.000 0.217 322 P C 0.870 178.099 177.300 -0.118 0.000 1.148 322 P CA 1.082 64.085 63.100 -0.161 0.000 0.828 322 P CB 0.561 32.191 31.700 -0.117 0.000 0.783 323 E N -0.529 119.577 120.200 -0.157 0.000 2.058 323 E HA -0.142 4.158 4.350 -0.084 0.000 0.194 323 E C 1.846 178.408 176.600 -0.064 0.000 0.997 323 E CA 1.100 57.450 56.400 -0.084 0.000 0.801 323 E CB -1.042 28.615 29.700 -0.072 0.000 0.746 323 E HN -0.063 nan 8.360 nan 0.000 0.450 324 V N 0.492 120.355 119.914 -0.085 0.000 2.229 324 V HA -0.153 3.917 4.120 -0.084 0.000 0.243 324 V C 1.501 177.598 176.094 0.006 0.000 1.042 324 V CA 1.934 64.208 62.300 -0.044 0.000 1.000 324 V CB -0.426 31.363 31.823 -0.057 0.000 0.637 324 V HN 0.281 nan 8.190 nan 0.000 0.446 325 N N -1.227 117.516 118.700 0.073 0.000 2.536 325 N HA 0.297 4.987 4.740 -0.084 0.000 0.286 325 N C 0.649 176.266 175.510 0.179 0.000 1.577 325 N CA 0.783 53.936 53.050 0.171 0.000 0.883 325 N CB 0.908 39.586 38.487 0.317 0.000 1.390 325 N HN 0.458 nan 8.380 nan 0.000 0.491 326 G N 0.008 108.825 108.800 0.029 0.000 2.708 326 G HA2 -0.352 3.558 3.960 -0.084 0.000 0.229 326 G HA3 -0.352 3.558 3.960 -0.084 0.000 0.229 326 G C 0.010 174.820 174.900 -0.151 0.000 1.236 326 G CA 0.454 45.498 45.100 -0.094 0.000 0.749 326 G HN 0.375 nan 8.290 nan 0.000 0.515 327 Y N 1.859 122.119 120.300 -0.068 0.000 2.379 327 Y HA 0.523 5.023 4.550 -0.083 0.000 0.337 327 Y C 0.852 176.659 175.900 -0.155 0.000 1.238 327 Y CA 0.357 58.372 58.100 -0.142 0.000 1.405 327 Y CB 1.030 39.310 38.460 -0.300 0.000 1.310 327 Y HN 0.735 nan 8.280 nan 0.000 0.569 328 A N 0.916 123.766 122.820 0.050 0.000 2.475 328 A HA 0.803 5.073 4.320 -0.084 0.000 0.301 328 A C -0.156 177.484 177.584 0.093 0.000 1.059 328 A CA -0.107 51.945 52.037 0.025 0.000 0.710 328 A CB 1.084 20.127 19.000 0.071 0.000 1.288 328 A HN 0.864 nan 8.150 nan 0.000 0.408 329 G N -0.564 108.344 108.800 0.181 0.000 2.820 329 G HA2 0.505 4.415 3.960 -0.084 0.000 0.291 329 G HA3 0.505 4.415 3.960 -0.084 0.000 0.291 329 G C 0.714 175.721 174.900 0.179 0.000 1.323 329 G CA -0.180 45.014 45.100 0.156 0.000 1.055 329 G HN 1.080 nan 8.290 nan 0.000 0.520 330 L N -0.366 120.923 121.223 0.110 0.000 2.010 330 L HA -0.143 4.147 4.340 -0.084 0.000 0.219 330 L C 2.629 179.527 176.870 0.047 0.000 1.077 330 L CA 1.975 56.858 54.840 0.071 0.000 0.773 330 L CB -0.668 41.423 42.059 0.053 0.000 0.892 330 L HN 0.442 nan 8.230 nan 0.000 0.436 331 L N -1.551 119.691 121.223 0.032 0.000 2.261 331 L HA -0.170 4.120 4.340 -0.084 0.000 0.216 331 L C 0.885 177.533 176.870 -0.370 0.000 1.114 331 L CA 1.403 56.148 54.840 -0.157 0.000 0.777 331 L CB -0.313 41.625 42.059 -0.202 0.000 0.910 331 L HN 0.222 nan 8.230 nan 0.000 0.440 332 F N -0.494 119.469 119.950 0.021 0.000 2.983 332 F HA 0.395 4.872 4.527 -0.084 0.000 0.307 332 F C 1.498 177.306 175.800 0.013 0.000 1.218 332 F CA -0.009 58.002 58.000 0.018 0.000 1.323 332 F CB -0.110 38.903 39.000 0.021 0.000 0.989 332 F HN 0.003 nan 8.300 nan 0.000 0.509 333 G N 1.447 110.294 108.800 0.078 0.000 2.225 333 G HA2 -0.371 3.538 3.960 -0.084 0.000 0.267 333 G HA3 -0.371 3.538 3.960 -0.084 0.000 0.267 333 G C 0.054 174.994 174.900 0.067 0.000 1.024 333 G CA 0.293 45.428 45.100 0.059 0.000 0.784 333 G HN 0.606 nan 8.290 nan 0.000 0.507 334 N N -0.141 118.608 118.700 0.082 0.000 2.664 334 N HA 0.443 5.132 4.740 -0.084 0.000 0.257 334 N C -1.684 173.857 175.510 0.051 0.000 1.108 334 N CA -1.861 51.227 53.050 0.064 0.000 0.822 334 N CB 1.408 39.939 38.487 0.074 0.000 1.199 334 N HN -0.047 nan 8.380 nan 0.000 0.529 335 P HA -0.080 nan 4.420 nan 0.000 0.219 335 P C 1.129 178.443 177.300 0.024 0.000 1.150 335 P CA 0.880 63.998 63.100 0.029 0.000 0.814 335 P CB 0.412 32.126 31.700 0.023 0.000 0.787 336 Q N -0.495 119.318 119.800 0.021 0.000 2.045 336 Q HA -0.176 4.114 4.340 -0.084 0.000 0.206 336 Q C 2.119 178.123 176.000 0.006 0.000 0.991 336 Q CA 1.485 57.296 55.803 0.013 0.000 0.851 336 Q CB -1.292 27.454 28.738 0.013 0.000 0.911 336 Q HN 0.172 nan 8.270 nan 0.000 0.418 337 L N -0.153 121.076 121.223 0.009 0.000 2.043 337 L HA -0.256 4.034 4.340 -0.084 0.000 0.212 337 L C 2.227 179.085 176.870 -0.021 0.000 1.075 337 L CA 1.340 56.173 54.840 -0.012 0.000 0.752 337 L CB -0.393 41.660 42.059 -0.009 0.000 0.891 337 L HN 0.392 nan 8.230 nan 0.000 0.432 338 L N -0.940 120.283 121.223 0.001 0.000 2.042 338 L HA -0.252 4.038 4.340 -0.084 0.000 0.210 338 L C 2.441 179.311 176.870 -0.000 0.000 1.076 338 L CA 1.225 56.068 54.840 0.005 0.000 0.749 338 L CB -0.090 41.985 42.059 0.026 0.000 0.893 338 L HN 0.082 nan 8.230 nan 0.000 0.432 339 V N -0.979 118.936 119.914 0.002 0.000 2.295 339 V HA -0.284 3.786 4.120 -0.084 0.000 0.246 339 V C 2.569 178.654 176.094 -0.016 0.000 1.049 339 V CA 2.016 64.316 62.300 0.000 0.000 1.024 339 V CB -0.330 31.496 31.823 0.005 0.000 0.648 339 V HN 0.425 nan 8.190 nan 0.000 0.447 340 S N -0.807 114.875 115.700 -0.030 0.000 2.368 340 S HA -0.227 4.193 4.470 -0.084 0.000 0.225 340 S C 2.021 176.573 174.600 -0.080 0.000 1.030 340 S CA 1.247 59.411 58.200 -0.059 0.000 0.999 340 S CB -0.290 62.870 63.200 -0.067 0.000 0.844 340 S HN 0.562 nan 8.310 nan 0.000 0.459 341 Q N 0.946 120.706 119.800 -0.066 0.000 2.046 341 Q HA 0.061 4.351 4.340 -0.084 0.000 0.200 341 Q C 2.338 178.310 176.000 -0.046 0.000 0.975 341 Q CA 0.948 56.711 55.803 -0.067 0.000 0.836 341 Q CB -0.751 27.953 28.738 -0.055 0.000 0.896 341 Q HN 0.487 nan 8.270 nan 0.000 0.428 342 L N 0.235 121.446 121.223 -0.020 0.000 2.012 342 L HA -0.209 4.081 4.340 -0.084 0.000 0.210 342 L C 2.461 179.325 176.870 -0.009 0.000 1.073 342 L CA 1.043 55.884 54.840 0.001 0.000 0.748 342 L CB -0.521 41.548 42.059 0.017 0.000 0.891 342 L HN 0.188 nan 8.230 nan 0.000 0.431 343 I N -0.279 120.278 120.570 -0.021 0.000 2.142 343 I HA -0.313 3.807 4.170 -0.084 0.000 0.240 343 I C 2.853 178.934 176.117 -0.059 0.000 1.078 343 I CA 1.262 62.552 61.300 -0.016 0.000 1.343 343 I CB -0.537 37.454 38.000 -0.014 0.000 1.046 343 I HN 0.221 nan 8.210 nan 0.000 0.405 344 A N 0.532 123.274 122.820 -0.130 0.000 1.873 344 A HA -0.197 4.073 4.320 -0.084 0.000 0.218 344 A C 2.432 179.929 177.584 -0.146 0.000 1.193 344 A CA 2.172 54.084 52.037 -0.208 0.000 0.629 344 A CB -1.137 17.730 19.000 -0.222 0.000 0.826 344 A HN 0.259 nan 8.150 nan 0.000 0.447 345 V N -0.273 119.590 119.914 -0.085 0.000 2.407 345 V HA -0.234 3.836 4.120 -0.084 0.000 0.248 345 V C 3.033 179.103 176.094 -0.039 0.000 1.055 345 V CA 1.905 64.175 62.300 -0.051 0.000 1.049 345 V CB -1.230 30.589 31.823 -0.006 0.000 0.662 345 V HN 0.656 nan 8.190 nan 0.000 0.455 346 A N -0.091 122.721 122.820 -0.014 0.000 1.858 346 A HA -0.215 4.055 4.320 -0.084 0.000 0.216 346 A C 2.497 180.109 177.584 0.047 0.000 1.190 346 A CA 2.398 54.445 52.037 0.017 0.000 0.617 346 A CB -0.841 18.180 19.000 0.035 0.000 0.827 346 A HN 0.526 nan 8.150 nan 0.000 0.443 347 S N -0.064 115.673 115.700 0.061 0.000 2.353 347 S HA -0.193 4.227 4.470 -0.084 0.000 0.222 347 S C 2.261 176.960 174.600 0.166 0.000 1.035 347 S CA 2.178 60.467 58.200 0.149 0.000 1.025 347 S CB -1.034 62.273 63.200 0.178 0.000 0.902 347 S HN 0.900 nan 8.310 nan 0.000 0.440 348 T N 0.366 114.898 114.554 -0.038 0.000 2.788 348 T HA -0.113 4.187 4.350 -0.084 0.000 0.268 348 T C 1.836 176.630 174.700 0.157 0.000 1.044 348 T CA 1.861 63.831 62.100 -0.216 0.000 1.139 348 T CB -1.120 67.428 68.868 -0.534 0.000 0.867 348 T HN 0.323 nan 8.240 nan 0.000 0.454 349 T N 2.024 116.587 114.554 0.013 0.000 2.737 349 T HA 0.157 4.457 4.350 -0.084 0.000 0.265 349 T C 2.498 177.231 174.700 0.055 0.000 1.038 349 T CA 1.246 63.234 62.100 -0.186 0.000 1.144 349 T CB -0.806 67.770 68.868 -0.485 0.000 0.866 349 T HN 0.603 nan 8.240 nan 0.000 0.434 350 A N 0.286 123.199 122.820 0.156 0.000 1.898 350 A HA -0.065 4.205 4.320 -0.084 0.000 0.216 350 A C 2.087 179.905 177.584 0.390 0.000 1.181 350 A CA 1.427 53.622 52.037 0.263 0.000 0.620 350 A CB -1.048 18.078 19.000 0.210 0.000 0.819 350 A HN 0.595 nan 8.150 nan 0.000 0.442 351 Y N 0.461 120.962 120.300 0.334 0.000 2.089 351 Y HA -0.132 4.368 4.550 -0.084 0.000 0.282 351 Y C 2.754 178.885 175.900 0.385 0.000 1.139 351 Y CA 1.717 60.057 58.100 0.401 0.000 1.123 351 Y CB -0.437 38.386 38.460 0.605 0.000 0.980 351 Y HN 0.325 nan 8.280 nan 0.000 0.493 352 A N -0.059 123.236 122.820 0.793 0.000 1.917 352 A HA -0.280 3.990 4.320 -0.084 0.000 0.219 352 A C 2.147 180.042 177.584 0.519 0.000 1.182 352 A CA 1.962 54.355 52.037 0.594 0.000 0.633 352 A CB -1.521 17.884 19.000 0.676 0.000 0.819 352 A HN 0.670 nan 8.150 nan 0.000 0.448 353 F N 0.249 120.437 119.950 0.397 0.000 2.098 353 F HA -0.035 4.441 4.527 -0.085 0.000 0.294 353 F C 1.962 177.894 175.800 0.219 0.000 1.107 353 F CA 1.654 59.866 58.000 0.353 0.000 1.234 353 F CB -0.354 38.871 39.000 0.376 0.000 1.002 353 F HN 0.127 nan 8.300 nan 0.000 0.472 354 L N -0.699 120.579 121.223 0.091 0.000 2.027 354 L HA -0.179 4.110 4.340 -0.084 0.000 0.206 354 L C 2.325 179.106 176.870 -0.149 0.000 1.074 354 L CA 0.968 55.761 54.840 -0.078 0.000 0.745 354 L CB -0.877 41.216 42.059 0.057 0.000 0.898 354 L HN -0.003 nan 8.230 nan 0.000 0.433 355 V N -0.732 119.078 119.914 -0.174 0.000 2.358 355 V HA -0.247 3.822 4.120 -0.084 0.000 0.246 355 V C 2.550 178.599 176.094 -0.074 0.000 1.047 355 V CA 2.214 64.374 62.300 -0.233 0.000 1.035 355 V CB -0.746 30.769 31.823 -0.513 0.000 0.658 355 V HN 0.460 nan 8.190 nan 0.000 0.452 356 T N 0.540 115.119 114.554 0.042 0.000 2.746 356 T HA -0.185 4.115 4.350 -0.084 0.000 0.267 356 T C 1.912 176.620 174.700 0.012 0.000 1.039 356 T CA 1.681 63.891 62.100 0.184 0.000 1.142 356 T CB -0.357 68.723 68.868 0.353 0.000 0.866 356 T HN 0.253 nan 8.240 nan 0.000 0.444 357 L N 1.157 122.287 121.223 -0.155 0.000 2.013 357 L HA -0.054 4.236 4.340 -0.084 0.000 0.212 357 L C 2.161 178.965 176.870 -0.111 0.000 1.073 357 L CA 1.558 56.270 54.840 -0.214 0.000 0.753 357 L CB -0.797 41.025 42.059 -0.395 0.000 0.890 357 L HN 0.303 nan 8.230 nan 0.000 0.432 358 I N -1.233 119.275 120.570 -0.103 0.000 2.099 358 I HA -0.378 3.742 4.170 -0.084 0.000 0.239 358 I C 2.456 178.546 176.117 -0.045 0.000 1.066 358 I CA 1.616 62.869 61.300 -0.078 0.000 1.324 358 I CB -0.473 37.466 38.000 -0.101 0.000 1.037 358 I HN 0.252 nan 8.210 nan 0.000 0.401 359 L N 0.564 121.776 121.223 -0.018 0.000 2.043 359 L HA -0.279 4.010 4.340 -0.084 0.000 0.212 359 L C 2.885 179.776 176.870 0.035 0.000 1.075 359 L CA 1.569 56.427 54.840 0.031 0.000 0.752 359 L CB -0.849 41.281 42.059 0.117 0.000 0.891 359 L HN 0.311 nan 8.230 nan 0.000 0.432 360 A N 0.178 123.014 122.820 0.028 0.000 1.865 360 A HA -0.216 4.054 4.320 -0.084 0.000 0.217 360 A C 2.332 179.917 177.584 0.003 0.000 1.191 360 A CA 1.757 53.803 52.037 0.017 0.000 0.623 360 A CB -0.391 18.608 19.000 -0.001 0.000 0.826 360 A HN 0.327 nan 8.150 nan 0.000 0.444 361 K N -0.195 120.197 120.400 -0.014 0.000 2.063 361 K HA -0.112 4.158 4.320 -0.084 0.000 0.208 361 K C 2.349 178.943 176.600 -0.010 0.000 1.048 361 K CA 1.190 57.468 56.287 -0.015 0.000 0.928 361 K CB -0.506 31.979 32.500 -0.025 0.000 0.713 361 K HN 0.446 nan 8.250 nan 0.000 0.442 362 A N 1.581 124.394 122.820 -0.012 0.000 1.851 362 A HA -0.160 4.110 4.320 -0.084 0.000 0.216 362 A C 2.531 180.116 177.584 0.003 0.000 1.195 362 A CA 1.891 53.922 52.037 -0.010 0.000 0.622 362 A CB -0.922 18.068 19.000 -0.016 0.000 0.831 362 A HN 0.080 nan 8.150 nan 0.000 0.444 363 V N 0.519 120.441 119.914 0.014 0.000 2.343 363 V HA -0.249 3.820 4.120 -0.084 0.000 0.247 363 V C 2.399 178.502 176.094 0.016 0.000 1.051 363 V CA 2.440 64.753 62.300 0.021 0.000 1.036 363 V CB -0.867 30.975 31.823 0.032 0.000 0.654 363 V HN 0.649 nan 8.190 nan 0.000 0.451 364 D N 0.275 120.682 120.400 0.012 0.000 2.104 364 D HA -0.163 4.427 4.640 -0.084 0.000 0.194 364 D C 2.144 178.448 176.300 0.006 0.000 0.994 364 D CA 1.757 55.762 54.000 0.009 0.000 0.830 364 D CB -0.136 40.666 40.800 0.004 0.000 0.959 364 D HN 0.389 nan 8.370 nan 0.000 0.452 365 A N 0.289 123.111 122.820 0.002 0.000 1.898 365 A HA 0.107 4.376 4.320 -0.084 0.000 0.216 365 A C 2.325 179.910 177.584 0.003 0.000 1.181 365 A CA 2.109 54.146 52.037 0.001 0.000 0.620 365 A CB -0.802 18.195 19.000 -0.004 0.000 0.819 365 A HN 0.289 nan 8.150 nan 0.000 0.442 366 A N -0.659 122.164 122.820 0.005 0.000 1.897 366 A HA 0.143 4.413 4.320 -0.084 0.000 0.215 366 A C 2.030 179.620 177.584 0.010 0.000 1.181 366 A CA 2.428 54.469 52.037 0.007 0.000 0.620 366 A CB -0.538 18.468 19.000 0.010 0.000 0.821 366 A HN 1.284 nan 8.150 nan 0.000 0.443 367 V N -5.961 113.961 119.914 0.013 0.000 3.332 367 V HA 0.579 4.649 4.120 -0.084 0.000 0.263 367 V C 0.778 176.881 176.094 0.014 0.000 1.562 367 V CA 0.554 62.863 62.300 0.014 0.000 1.040 367 V CB -0.544 31.291 31.823 0.019 0.000 0.857 367 V HN 1.882 nan 8.190 nan 0.000 0.428 368 G N 0.954 109.762 108.800 0.014 0.000 3.322 368 G HA2 -0.114 3.795 3.960 -0.084 0.000 0.686 368 G HA3 -0.114 3.795 3.960 -0.084 0.000 0.686 368 G C -0.261 174.649 174.900 0.017 0.000 1.015 368 G CA -0.024 45.084 45.100 0.012 0.000 0.826 368 G HN 0.455 nan 8.290 nan 0.000 0.538 369 L N 1.398 122.632 121.223 0.017 0.000 2.095 369 L HA 0.188 4.478 4.340 -0.084 0.000 0.204 369 L C 2.092 178.973 176.870 0.018 0.000 1.080 369 L CA 0.895 55.749 54.840 0.024 0.000 0.759 369 L CB -0.105 41.966 42.059 0.021 0.000 0.914 369 L HN 0.642 nan 8.230 nan 0.000 0.439 370 R N 0.679 121.184 120.500 0.008 0.000 2.531 370 R HA 0.328 4.618 4.340 -0.084 0.000 0.273 370 R C -0.441 175.861 176.300 0.003 0.000 1.070 370 R CA -0.421 55.681 56.100 0.003 0.000 1.112 370 R CB 1.203 31.503 30.300 -0.001 0.000 1.049 370 R HN -0.026 nan 8.270 nan 0.000 0.508 371 V N 0.927 120.841 119.914 -0.000 0.000 3.170 371 V HA 0.384 4.453 4.120 -0.084 0.000 0.309 371 V C 0.269 176.367 176.094 0.006 0.000 1.071 371 V CA -0.614 61.685 62.300 -0.001 0.000 1.063 371 V CB 1.392 33.210 31.823 -0.007 0.000 1.123 371 V HN 0.973 nan 8.190 nan 0.000 0.464 372 S N 1.442 117.147 115.700 0.008 0.000 2.576 372 S HA 0.078 4.498 4.470 -0.084 0.000 0.272 372 S C 1.384 175.999 174.600 0.024 0.000 1.352 372 S CA 0.156 58.364 58.200 0.013 0.000 1.021 372 S CB 0.721 63.927 63.200 0.011 0.000 0.887 372 S HN 1.762 nan 8.310 nan 0.000 0.542 373 S N 0.947 116.662 115.700 0.025 0.000 2.423 373 S HA -0.195 4.225 4.470 -0.084 0.000 0.231 373 S C 1.928 176.571 174.600 0.071 0.000 1.014 373 S CA 0.842 59.067 58.200 0.042 0.000 0.965 373 S CB -0.705 62.511 63.200 0.027 0.000 0.785 373 S HN 0.888 nan 8.310 nan 0.000 0.495 374 Q N 1.534 121.365 119.800 0.051 0.000 2.172 374 Q HA -0.033 4.256 4.340 -0.084 0.000 0.200 374 Q C 1.649 177.722 176.000 0.123 0.000 0.964 374 Q CA 1.362 57.213 55.803 0.081 0.000 0.855 374 Q CB -0.571 28.186 28.738 0.031 0.000 0.918 374 Q HN 0.705 nan 8.270 nan 0.000 0.444 375 E N 1.267 121.509 120.200 0.069 0.000 2.072 375 E HA -0.173 4.127 4.350 -0.084 0.000 0.191 375 E C 1.946 178.578 176.600 0.054 0.000 0.985 375 E CA 0.978 57.407 56.400 0.048 0.000 0.801 375 E CB 0.012 29.721 29.700 0.015 0.000 0.750 375 E HN 0.521 nan 8.360 nan 0.000 0.452 376 E N 0.010 120.247 120.200 0.063 0.000 2.153 376 E HA -0.228 4.071 4.350 -0.084 0.000 0.194 376 E C 1.814 178.462 176.600 0.081 0.000 0.988 376 E CA 0.827 57.261 56.400 0.056 0.000 0.811 376 E CB -0.039 29.697 29.700 0.061 0.000 0.746 376 E HN 0.254 nan 8.360 nan 0.000 0.466 377 Y N 0.547 120.849 120.300 0.005 0.000 2.133 377 Y HA -0.192 4.309 4.550 -0.083 0.000 0.287 377 Y C 2.180 178.083 175.900 0.006 0.000 1.134 377 Y CA 1.818 59.923 58.100 0.008 0.000 1.133 377 Y CB -0.338 38.126 38.460 0.006 0.000 0.987 377 Y HN 0.049 nan 8.280 nan 0.000 0.502 378 V N -1.338 118.604 119.914 0.046 0.000 3.217 378 V HA 0.341 4.411 4.120 -0.084 0.000 0.264 378 V C 0.859 176.912 176.094 -0.069 0.000 1.135 378 V CA 0.692 62.968 62.300 -0.041 0.000 1.142 378 V CB -1.227 30.629 31.823 0.054 0.000 0.754 378 V HN 0.759 nan 8.190 nan 0.000 0.484 379 G N -0.419 108.353 108.800 -0.048 0.000 2.712 379 G HA2 -0.086 3.824 3.960 -0.084 0.000 0.686 379 G HA3 -0.086 3.824 3.960 -0.084 0.000 0.686 379 G C -0.558 174.330 174.900 -0.020 0.000 1.181 379 G CA -0.286 44.789 45.100 -0.042 0.000 0.762 379 G HN 0.292 nan 8.290 nan 0.000 0.641 380 L N 1.099 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58.200 -0.040 0.000 0.965 383 S CB -0.131 63.054 63.200 -0.025 0.000 0.798 383 S HN 0.476 nan 8.310 nan 0.000 0.488 384 Q N -0.179 119.513 119.800 -0.180 0.000 2.378 384 Q HA 0.195 4.485 4.340 -0.084 0.000 0.216 384 Q C 0.808 176.466 176.000 -0.569 0.000 0.892 384 Q CA 0.685 56.260 55.803 -0.380 0.000 0.931 384 Q CB 0.120 28.548 28.738 -0.517 0.000 1.086 384 Q HN 0.763 nan 8.270 nan 0.000 0.528 385 H N -0.358 118.696 119.070 -0.027 0.000 3.233 385 H HA 0.219 4.727 4.556 -0.081 0.000 0.263 385 H C -0.252 175.057 175.328 -0.032 0.000 1.168 385 H CA -0.064 55.965 56.048 -0.033 0.000 1.159 385 H CB 0.997 30.728 29.762 -0.052 0.000 1.593 385 H HN 0.229 nan 8.280 nan 0.000 0.580 386 E N 1.294 121.520 120.200 0.043 0.000 2.360 386 E HA -0.207 4.093 4.350 -0.084 0.000 0.238 386 E C -0.466 176.150 176.600 0.026 0.000 1.186 386 E CA 0.671 57.085 56.400 0.023 0.000 0.719 386 E CB -0.775 28.933 29.700 0.013 0.000 1.236 386 E HN 0.628 nan 8.360 nan 0.000 0.386 387 E N -1.078 119.142 120.200 0.034 0.000 2.410 387 E HA 0.617 4.916 4.350 -0.084 0.000 0.269 387 E C -0.981 175.603 176.600 -0.027 0.000 0.937 387 E CA -0.960 55.437 56.400 -0.005 0.000 0.793 387 E CB 2.473 32.157 29.700 -0.026 0.000 1.314 387 E HN -0.049 nan 8.360 nan 0.000 0.447 388 V N 1.864 121.744 119.914 -0.057 0.000 2.482 388 V HA 0.253 4.323 4.120 -0.084 0.000 0.295 388 V C 0.690 176.702 176.094 -0.136 0.000 1.026 388 V CA -0.253 62.007 62.300 -0.068 0.000 0.856 388 V CB 1.156 32.959 31.823 -0.034 0.000 1.001 388 V HN 0.951 nan 8.190 nan 0.000 0.424 389 A N 4.533 127.226 122.820 -0.211 0.000 1.849 389 A HA -0.089 4.180 4.320 -0.084 0.000 0.217 389 A C 0.546 177.765 177.584 -0.608 0.000 1.202 389 A CA 1.919 53.660 52.037 -0.493 0.000 0.629 389 A CB -0.313 18.314 19.000 -0.621 0.000 0.834 389 A HN 0.741 nan 8.150 nan 0.000 0.447 390 Y N -2.595 117.682 120.300 -0.039 0.000 2.536 390 Y HA 0.630 5.128 4.550 -0.087 0.000 0.347 390 Y C 0.403 176.291 175.900 -0.020 0.000 1.000 390 Y CA -0.722 57.365 58.100 -0.021 0.000 1.051 390 Y CB 1.840 40.296 38.460 -0.007 0.000 1.259 390 Y HN 0.047 nan 8.280 nan 0.000 0.468 391 T N 0.000 114.646 114.554 0.153 0.000 3.816 391 T HA 0.000 4.300 4.350 -0.084 0.000 0.228 391 T CA 0.000 62.148 62.100 0.080 0.000 1.349 391 T CB 0.000 68.892 68.868 0.041 0.000 0.612 391 T HN 0.000 nan 8.240 nan 0.000 0.658