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 1pbc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTQVAIIGA GPSGLLLGQL LHKAGIDNVI LERQTPDYVL GRIRAGVLEQ DATA SEQUENCE GMVDLLREAG VDRRMARDGL VHEGVEIAFA GQRRRIDLKR LSGGKTVTVY DATA SEQUENCE GQTEVTRDLM EAREASGATT VYQAAEVRLH DLQGERPYVT FERDGERLRL DATA SEQUENCE DCDYIAGCDG FHGISRQSIP AERLKVFERV YPFGWLGLLA DTPPVSHELI DATA SEQUENCE YANHPRGFAL CSQRSATRSR YYVQVPLTEK VEDWSDERFW TELKARLPAE DATA SEQUENCE VAEKLVTGPS LEKSIAPLRS FVVEPMQHGR LFLAGDAAHI VPPTGAKGLN DATA SEQUENCE LAASDVSTLY RLLLKAYREG RGELLERYSA ICLRRIWKAE RFSWWMTSVL DATA SEQUENCE HRFPDTDAFS QRIQQTELEY YLGSEAGLAT IAENYVGLPY E 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 0.000 176.343 176.300 0.072 0.000 1.140 1 M CA 0.000 55.342 55.300 0.069 0.000 0.988 1 M CB 0.000 32.663 32.600 0.105 0.000 1.302 2 K N 0.850 121.287 120.400 0.062 0.000 2.523 2 K HA 0.760 5.080 4.320 0.000 0.000 0.257 2 K C -2.040 174.593 176.600 0.054 0.000 0.932 2 K CA 0.023 56.346 56.287 0.059 0.000 0.812 2 K CB 3.238 35.761 32.500 0.038 0.000 1.326 2 K HN 0.965 nan 8.250 nan 0.000 0.433 3 T N 0.685 115.275 114.554 0.060 0.000 2.626 3 T HA 0.288 4.638 4.350 0.000 0.000 0.279 3 T C 0.123 174.856 174.700 0.055 0.000 0.983 3 T CA -0.158 61.971 62.100 0.048 0.000 1.059 3 T CB 1.703 70.601 68.868 0.050 0.000 1.396 3 T HN 0.662 nan 8.240 nan 0.000 0.519 4 Q N -0.504 119.324 119.800 0.046 0.000 2.274 4 Q HA 0.352 4.692 4.340 0.000 0.000 0.198 4 Q C -0.231 175.884 176.000 0.193 0.000 0.955 4 Q CA 0.539 56.394 55.803 0.086 0.000 0.859 4 Q CB 0.580 29.264 28.738 -0.090 0.000 0.956 4 Q HN 0.342 nan 8.270 nan 0.000 0.516 5 V N 1.163 121.167 119.914 0.150 0.000 2.444 5 V HA 0.547 4.667 4.120 0.000 0.000 0.294 5 V C -0.869 175.295 176.094 0.117 0.000 1.022 5 V CA -0.755 61.664 62.300 0.199 0.000 0.850 5 V CB 1.382 33.316 31.823 0.184 0.000 0.992 5 V HN 0.224 nan 8.190 nan 0.000 0.426 6 A N 6.600 129.492 122.820 0.120 0.000 2.274 6 A HA 0.820 5.140 4.320 0.000 0.000 0.309 6 A C -0.477 177.134 177.584 0.044 0.000 1.226 6 A CA -0.393 51.683 52.037 0.064 0.000 0.853 6 A CB 0.283 19.324 19.000 0.068 0.000 1.146 6 A HN 0.786 nan 8.150 nan 0.000 0.518 7 I N 4.100 124.669 120.570 -0.002 0.000 2.330 7 I HA 0.237 4.407 4.170 0.000 0.000 0.289 7 I C -0.671 175.411 176.117 -0.059 0.000 1.001 7 I CA -0.572 60.718 61.300 -0.017 0.000 1.193 7 I CB 1.327 39.312 38.000 -0.025 0.000 1.345 7 I HN 0.411 nan 8.210 nan 0.000 0.461 8 I N 5.655 126.199 120.570 -0.044 0.000 2.297 8 I HA 0.517 4.687 4.170 0.000 0.000 0.291 8 I C 0.680 176.759 176.117 -0.064 0.000 1.033 8 I CA -0.217 61.041 61.300 -0.069 0.000 1.253 8 I CB 0.105 38.075 38.000 -0.050 0.000 1.396 8 I HN 0.820 nan 8.210 nan 0.000 0.476 9 G N 4.715 113.459 108.800 -0.093 0.000 3.233 9 G HA2 0.167 4.127 3.960 0.000 0.000 0.686 9 G HA3 0.167 4.127 3.960 0.000 0.000 0.686 9 G C -0.253 174.602 174.900 -0.077 0.000 1.153 9 G CA -0.380 44.676 45.100 -0.073 0.000 0.853 9 G HN 0.924 nan 8.290 nan 0.000 0.582 10 A N 1.561 124.336 122.820 -0.076 0.000 2.708 10 A HA 0.764 5.084 4.320 0.000 0.000 0.293 10 A C 1.421 179.020 177.584 0.025 0.000 1.303 10 A CA 1.159 53.162 52.037 -0.057 0.000 0.949 10 A CB -0.241 18.676 19.000 -0.139 0.000 1.121 10 A HN 2.104 nan 8.150 nan 0.000 0.542 11 G N 0.157 108.972 108.800 0.025 0.000 2.508 11 G HA2 0.415 4.375 3.960 0.000 0.000 0.278 11 G HA3 0.415 4.375 3.960 0.000 0.000 0.278 11 G C -0.821 174.102 174.900 0.038 0.000 1.389 11 G CA -0.712 44.415 45.100 0.045 0.000 1.050 11 G HN 0.118 nan 8.290 nan 0.000 0.522 12 P HA -0.117 nan 4.420 nan 0.000 0.215 12 P C 2.003 179.325 177.300 0.037 0.000 1.153 12 P CA 1.657 64.782 63.100 0.041 0.000 0.853 12 P CB -0.010 31.718 31.700 0.047 0.000 0.788 13 S N 0.387 116.110 115.700 0.038 0.000 2.365 13 S HA -0.151 4.319 4.470 0.000 0.000 0.221 13 S C 2.378 176.993 174.600 0.025 0.000 1.037 13 S CA 1.909 60.132 58.200 0.038 0.000 1.060 13 S CB -1.624 61.598 63.200 0.036 0.000 0.974 13 S HN 0.333 nan 8.310 nan 0.000 0.427 14 G N 1.462 110.270 108.800 0.012 0.000 2.469 14 G HA2 -0.192 3.768 3.960 0.000 0.000 0.219 14 G HA3 -0.192 3.768 3.960 0.000 0.000 0.219 14 G C 1.370 176.262 174.900 -0.012 0.000 1.150 14 G CA 0.996 46.093 45.100 -0.005 0.000 0.763 14 G HN 0.431 nan 8.290 nan 0.000 0.561 15 L N -0.595 120.624 121.223 -0.005 0.000 2.056 15 L HA 0.031 4.371 4.340 0.000 0.000 0.207 15 L C 2.668 179.531 176.870 -0.011 0.000 1.078 15 L CA 0.312 55.148 54.840 -0.008 0.000 0.749 15 L CB -0.464 41.602 42.059 0.011 0.000 0.901 15 L HN 0.179 nan 8.230 nan 0.000 0.433 16 L N -0.209 121.013 121.223 -0.002 0.000 2.083 16 L HA -0.194 4.146 4.340 0.000 0.000 0.209 16 L C 2.278 179.121 176.870 -0.044 0.000 1.083 16 L CA 1.605 56.437 54.840 -0.014 0.000 0.752 16 L CB -0.530 41.536 42.059 0.012 0.000 0.899 16 L HN 0.141 nan 8.230 nan 0.000 0.433 17 L N -0.566 120.645 121.223 -0.019 0.000 2.027 17 L HA 0.051 4.391 4.340 0.000 0.000 0.206 17 L C 2.348 179.200 176.870 -0.029 0.000 1.074 17 L CA 1.980 56.810 54.840 -0.018 0.000 0.745 17 L CB -1.345 40.723 42.059 0.015 0.000 0.898 17 L HN 0.265 nan 8.230 nan 0.000 0.433 18 G N -1.350 107.439 108.800 -0.018 0.000 2.442 18 G HA2 -0.352 3.608 3.960 0.000 0.000 0.219 18 G HA3 -0.352 3.608 3.960 0.000 0.000 0.219 18 G C 1.527 176.425 174.900 -0.004 0.000 1.141 18 G CA 0.940 46.035 45.100 -0.008 0.000 0.763 18 G HN 0.449 nan 8.290 nan 0.000 0.554 19 Q N -0.100 119.678 119.800 -0.037 0.000 2.083 19 Q HA 0.145 4.485 4.340 0.000 0.000 0.198 19 Q C 2.603 178.555 176.000 -0.080 0.000 0.969 19 Q CA 0.835 56.615 55.803 -0.038 0.000 0.838 19 Q CB -0.350 28.359 28.738 -0.049 0.000 0.900 19 Q HN 0.509 nan 8.270 nan 0.000 0.436 20 L N -0.422 120.671 121.223 -0.217 0.000 2.017 20 L HA -0.211 4.129 4.340 0.000 0.000 0.208 20 L C 2.292 178.968 176.870 -0.323 0.000 1.073 20 L CA 1.093 55.625 54.840 -0.512 0.000 0.745 20 L CB -0.575 40.857 42.059 -1.044 0.000 0.894 20 L HN 0.263 nan 8.230 nan 0.000 0.432 21 L N -1.052 120.106 121.223 -0.108 0.000 1.994 21 L HA -0.285 4.055 4.340 0.000 0.000 0.208 21 L C 2.700 179.597 176.870 0.044 0.000 1.071 21 L CA 1.571 56.457 54.840 0.076 0.000 0.745 21 L CB -0.735 41.369 42.059 0.076 0.000 0.892 21 L HN 0.320 nan 8.230 nan 0.000 0.431 22 H N 0.300 119.350 119.070 -0.034 0.000 2.352 22 H HA -0.185 4.371 4.556 0.000 0.000 0.299 22 H C 2.253 177.570 175.328 -0.019 0.000 1.097 22 H CA 1.698 57.729 56.048 -0.029 0.000 1.311 22 H CB 0.169 29.912 29.762 -0.032 0.000 1.377 22 H HN 0.059 nan 8.280 nan 0.000 0.504 23 K N -0.472 119.968 120.400 0.066 0.000 2.280 23 K HA -0.021 4.300 4.320 0.000 0.000 0.202 23 K C 1.689 178.294 176.600 0.008 0.000 1.047 23 K CA 0.812 57.120 56.287 0.034 0.000 0.942 23 K CB 0.065 32.578 32.500 0.022 0.000 0.739 23 K HN 0.397 nan 8.250 nan 0.000 0.457 24 A N -0.420 122.419 122.820 0.032 0.000 2.308 24 A HA 0.250 4.570 4.320 0.000 0.000 0.217 24 A C 1.243 178.816 177.584 -0.019 0.000 1.216 24 A CA 0.822 52.896 52.037 0.062 0.000 0.864 24 A CB 0.169 19.290 19.000 0.201 0.000 0.902 24 A HN 0.382 nan 8.150 nan 0.000 0.499 25 G N -0.695 108.042 108.800 -0.106 0.000 2.213 25 G HA2 -0.202 3.758 3.960 0.000 0.000 0.236 25 G HA3 -0.202 3.758 3.960 0.000 0.000 0.236 25 G C 0.156 174.946 174.900 -0.183 0.000 0.991 25 G CA 0.060 45.067 45.100 -0.154 0.000 0.629 25 G HN 0.431 nan 8.290 nan 0.000 0.517 26 I N 2.912 123.383 120.570 -0.166 0.000 2.363 26 I HA 0.226 4.396 4.170 0.000 0.000 0.292 26 I C -0.219 175.799 176.117 -0.165 0.000 1.075 26 I CA -0.556 60.601 61.300 -0.239 0.000 1.333 26 I CB 0.537 38.388 38.000 -0.249 0.000 1.415 26 I HN 0.020 nan 8.210 nan 0.000 0.502 27 D N 6.416 126.721 120.400 -0.158 0.000 2.345 27 D HA 0.192 4.833 4.640 0.000 0.000 0.247 27 D C -0.386 175.905 176.300 -0.015 0.000 1.108 27 D CA 0.112 54.079 54.000 -0.055 0.000 0.894 27 D CB 0.993 41.769 40.800 -0.039 0.000 1.203 27 D HN 0.621 nan 8.370 nan 0.000 0.430 28 N N -1.196 117.530 118.700 0.042 0.000 2.455 28 N HA 0.652 5.392 4.740 0.000 0.000 0.278 28 N C -1.635 173.891 175.510 0.028 0.000 1.291 28 N CA -0.943 52.130 53.050 0.038 0.000 0.780 28 N CB 1.602 40.114 38.487 0.041 0.000 1.520 28 N HN 0.060 nan 8.380 nan 0.000 0.486 29 V N 0.726 120.643 119.914 0.004 0.000 2.638 29 V HA 0.461 4.581 4.120 0.000 0.000 0.306 29 V C -0.698 175.349 176.094 -0.077 0.000 1.052 29 V CA -0.623 61.658 62.300 -0.033 0.000 0.885 29 V CB 1.541 33.348 31.823 -0.026 0.000 0.999 29 V HN 0.665 nan 8.190 nan 0.000 0.424 30 I N 5.386 125.880 120.570 -0.126 0.000 2.354 30 I HA 0.469 4.639 4.170 0.000 0.000 0.292 30 I C -0.784 175.172 176.117 -0.269 0.000 0.989 30 I CA -0.503 60.692 61.300 -0.175 0.000 1.188 30 I CB 1.650 39.541 38.000 -0.182 0.000 1.342 30 I HN 0.342 nan 8.210 nan 0.000 0.457 31 L N 6.017 127.074 121.223 -0.276 0.000 2.305 31 L HA 0.483 4.823 4.340 0.000 0.000 0.284 31 L C -0.446 176.252 176.870 -0.287 0.000 1.013 31 L CA -0.508 54.121 54.840 -0.351 0.000 0.819 31 L CB 1.588 43.400 42.059 -0.412 0.000 1.227 31 L HN 0.503 nan 8.230 nan 0.000 0.417 32 E N 2.747 122.759 120.200 -0.314 0.000 2.210 32 E HA 0.268 4.618 4.350 0.000 0.000 0.266 32 E C 0.417 176.954 176.600 -0.104 0.000 0.883 32 E CA -0.597 55.670 56.400 -0.221 0.000 0.761 32 E CB 1.672 31.161 29.700 -0.351 0.000 1.156 32 E HN 0.423 nan 8.360 nan 0.000 0.412 33 R N 2.833 123.290 120.500 -0.071 0.000 2.092 33 R HA -0.030 4.310 4.340 0.000 0.000 0.231 33 R C 0.287 176.560 176.300 -0.044 0.000 1.119 33 R CA 1.096 57.164 56.100 -0.054 0.000 0.970 33 R CB 0.247 30.504 30.300 -0.071 0.000 0.864 33 R HN 0.599 nan 8.270 nan 0.000 0.440 34 Q N 0.098 119.870 119.800 -0.046 0.000 2.298 34 Q HA 0.171 4.511 4.340 0.000 0.000 0.181 34 Q C -0.016 176.044 176.000 0.101 0.000 1.004 34 Q CA -0.052 55.707 55.803 -0.074 0.000 1.050 34 Q CB 0.901 29.486 28.738 -0.255 0.000 1.254 34 Q HN 0.191 nan 8.270 nan 0.000 0.531 35 T N -2.869 111.718 114.554 0.055 0.000 2.929 35 T HA 0.321 4.671 4.350 0.000 0.000 0.284 35 T C -2.100 172.550 174.700 -0.084 0.000 1.014 35 T CA -1.903 60.193 62.100 -0.007 0.000 1.051 35 T CB 1.279 70.144 68.868 -0.005 0.000 1.028 35 T HN 0.107 nan 8.240 nan 0.000 0.485 36 P HA -0.133 nan 4.420 nan 0.000 0.216 36 P C 1.183 178.422 177.300 -0.102 0.000 1.153 36 P CA 1.146 64.004 63.100 -0.403 0.000 0.858 36 P CB 0.025 31.373 31.700 -0.588 0.000 0.789 37 D N -1.666 118.690 120.400 -0.074 0.000 2.104 37 D HA -0.222 4.418 4.640 0.000 0.000 0.194 37 D C 1.949 178.276 176.300 0.045 0.000 0.994 37 D CA 1.289 55.279 54.000 -0.017 0.000 0.830 37 D CB -0.865 39.925 40.800 -0.016 0.000 0.959 37 D HN 0.211 nan 8.370 nan 0.000 0.452 38 Y N 2.165 122.443 120.300 -0.037 0.000 2.165 38 Y HA -0.229 4.321 4.550 0.000 0.000 0.286 38 Y C 2.367 178.268 175.900 0.002 0.000 1.155 38 Y CA 0.870 58.964 58.100 -0.011 0.000 1.164 38 Y CB -0.397 38.064 38.460 0.003 0.000 0.978 38 Y HN -0.229 nan 8.280 nan 0.000 0.513 39 V N -0.476 119.605 119.914 0.279 0.000 2.295 39 V HA -0.278 3.842 4.120 0.000 0.000 0.246 39 V C 2.165 178.319 176.094 0.100 0.000 1.049 39 V CA 1.548 63.969 62.300 0.201 0.000 1.024 39 V CB -0.832 31.094 31.823 0.172 0.000 0.648 39 V HN 0.286 nan 8.190 nan 0.000 0.447 40 L N 1.195 122.449 121.223 0.053 0.000 2.633 40 L HA 0.071 4.411 4.340 0.000 0.000 0.235 40 L C 2.114 178.972 176.870 -0.019 0.000 1.163 40 L CA 1.620 56.465 54.840 0.009 0.000 0.859 40 L CB -1.268 40.786 42.059 -0.009 0.000 0.973 40 L HN 0.347 nan 8.230 nan 0.000 0.451 41 G N -1.258 107.521 108.800 -0.035 0.000 3.042 41 G HA2 -0.023 3.937 3.960 0.000 0.000 0.212 41 G HA3 -0.023 3.937 3.960 0.000 0.000 0.212 41 G C 0.798 175.652 174.900 -0.077 0.000 1.166 41 G CA -0.389 44.659 45.100 -0.087 0.000 0.767 41 G HN 0.240 nan 8.290 nan 0.000 0.546 42 R N 0.525 121.007 120.500 -0.030 0.000 2.265 42 R HA 0.317 4.657 4.340 0.000 0.000 0.314 42 R C 0.644 176.939 176.300 -0.009 0.000 1.053 42 R CA -0.716 55.378 56.100 -0.009 0.000 0.931 42 R CB 1.331 31.654 30.300 0.039 0.000 1.024 42 R HN -0.016 nan 8.270 nan 0.000 0.457 43 I N 2.104 122.668 120.570 -0.009 0.000 2.270 43 I HA -0.090 4.080 4.170 0.000 0.000 0.239 43 I C 1.421 177.554 176.117 0.028 0.000 1.080 43 I CA 0.930 62.226 61.300 -0.007 0.000 1.383 43 I CB -0.700 37.287 38.000 -0.021 0.000 1.097 43 I HN 0.650 nan 8.210 nan 0.000 0.420 44 R N 0.635 121.172 120.500 0.062 0.000 3.630 44 R HA -0.250 4.090 4.340 0.000 0.000 0.547 44 R C 0.746 177.118 176.300 0.119 0.000 0.241 44 R CA 1.285 57.440 56.100 0.091 0.000 1.698 44 R CB -2.340 27.994 30.300 0.057 0.000 0.916 44 R HN 0.353 nan 8.270 nan 0.000 0.601 45 A N 0.225 123.099 122.820 0.089 0.000 2.492 45 A HA 0.424 4.745 4.320 0.000 0.000 0.236 45 A C 1.396 179.027 177.584 0.078 0.000 1.078 45 A CA 0.930 53.023 52.037 0.094 0.000 0.773 45 A CB -0.032 19.008 19.000 0.067 0.000 1.023 45 A HN 0.870 nan 8.150 nan 0.000 0.504 46 G N -0.727 108.131 108.800 0.097 0.000 3.430 46 G HA2 0.413 4.373 3.960 0.000 0.000 0.222 46 G HA3 0.413 4.373 3.960 0.000 0.000 0.222 46 G C -0.379 174.572 174.900 0.085 0.000 1.102 46 G CA 0.386 45.529 45.100 0.072 0.000 0.927 46 G HN 0.735 nan 8.290 nan 0.000 0.597 47 V N 2.626 122.601 119.914 0.102 0.000 2.384 47 V HA 0.570 4.690 4.120 0.000 0.000 0.287 47 V C -0.426 175.713 176.094 0.076 0.000 1.020 47 V CA -0.581 61.778 62.300 0.099 0.000 0.850 47 V CB 1.453 33.358 31.823 0.138 0.000 0.987 47 V HN 0.170 nan 8.190 nan 0.000 0.436 48 L N 4.131 125.400 121.223 0.076 0.000 2.341 48 L HA 0.612 4.952 4.340 0.000 0.000 0.278 48 L C 0.238 177.141 176.870 0.054 0.000 1.005 48 L CA -0.674 54.208 54.840 0.071 0.000 0.818 48 L CB 1.812 43.926 42.059 0.091 0.000 1.259 48 L HN 0.564 nan 8.230 nan 0.000 0.418 49 E N 1.098 121.327 120.200 0.048 0.000 2.392 49 E HA -0.009 4.341 4.350 0.000 0.000 0.256 49 E C 0.348 176.968 176.600 0.034 0.000 1.145 49 E CA -0.185 56.240 56.400 0.041 0.000 0.929 49 E CB 1.166 30.903 29.700 0.061 0.000 0.998 49 E HN 0.541 nan 8.360 nan 0.000 0.442 50 Q N 1.361 121.170 119.800 0.015 0.000 2.124 50 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 50 Q C 1.951 177.908 176.000 -0.071 0.000 0.977 50 Q CA 1.823 57.616 55.803 -0.017 0.000 0.850 50 Q CB -0.294 28.433 28.738 -0.019 0.000 0.901 50 Q HN 0.828 nan 8.270 nan 0.000 0.429 51 G N 0.788 109.515 108.800 -0.123 0.000 2.450 51 G HA2 -0.299 3.661 3.960 0.000 0.000 0.220 51 G HA3 -0.299 3.661 3.960 0.000 0.000 0.220 51 G C 1.346 176.126 174.900 -0.200 0.000 1.130 51 G CA 0.916 45.800 45.100 -0.359 0.000 0.760 51 G HN 0.413 nan 8.290 nan 0.000 0.557 52 M N 0.056 119.660 119.600 0.007 0.000 2.288 52 M HA 0.077 4.557 4.480 0.000 0.000 0.266 52 M C 2.451 178.767 176.300 0.027 0.000 1.072 52 M CA 0.729 56.074 55.300 0.073 0.000 1.132 52 M CB 0.045 32.713 32.600 0.113 0.000 1.386 52 M HN 0.069 nan 8.290 nan 0.000 0.432 53 V N 1.286 121.202 119.914 0.005 0.000 2.332 53 V HA -0.313 3.807 4.120 0.000 0.000 0.248 53 V C 1.706 177.784 176.094 -0.026 0.000 1.055 53 V CA 2.167 64.463 62.300 -0.008 0.000 1.038 53 V CB -0.779 31.035 31.823 -0.016 0.000 0.651 53 V HN 0.500 nan 8.190 nan 0.000 0.450 54 D N -0.575 119.796 120.400 -0.048 0.000 2.149 54 D HA -0.106 4.535 4.640 0.000 0.000 0.201 54 D C 1.948 178.228 176.300 -0.033 0.000 0.972 54 D CA 0.809 54.777 54.000 -0.052 0.000 0.835 54 D CB -0.175 40.575 40.800 -0.084 0.000 0.966 54 D HN 0.336 nan 8.370 nan 0.000 0.476 55 L N 0.744 121.953 121.223 -0.023 0.000 2.083 55 L HA -0.108 4.232 4.340 0.000 0.000 0.209 55 L C 2.206 179.077 176.870 0.002 0.000 1.083 55 L CA 1.208 56.056 54.840 0.012 0.000 0.752 55 L CB -0.359 41.738 42.059 0.063 0.000 0.899 55 L HN -0.010 nan 8.230 nan 0.000 0.433 56 L N -1.097 120.129 121.223 0.005 0.000 2.093 56 L HA -0.195 4.145 4.340 0.000 0.000 0.208 56 L C 2.748 179.612 176.870 -0.010 0.000 1.085 56 L CA 1.317 56.159 54.840 0.004 0.000 0.755 56 L CB -0.499 41.569 42.059 0.016 0.000 0.904 56 L HN 0.275 nan 8.230 nan 0.000 0.435 57 R N 0.427 120.918 120.500 -0.016 0.000 2.081 57 R HA -0.227 4.113 4.340 0.000 0.000 0.235 57 R C 2.207 178.499 176.300 -0.013 0.000 1.131 57 R CA 1.780 57.869 56.100 -0.018 0.000 0.960 57 R CB -0.105 30.182 30.300 -0.022 0.000 0.856 57 R HN 0.343 nan 8.270 nan 0.000 0.436 58 E N -0.407 119.787 120.200 -0.010 0.000 2.204 58 E HA -0.125 4.225 4.350 0.000 0.000 0.194 58 E C 1.200 177.784 176.600 -0.026 0.000 0.989 58 E CA 0.941 57.339 56.400 -0.004 0.000 0.824 58 E CB 0.014 29.723 29.700 0.015 0.000 0.756 58 E HN 0.479 nan 8.360 nan 0.000 0.477 59 A N -0.009 122.788 122.820 -0.040 0.000 2.238 59 A HA 0.219 4.539 4.320 0.000 0.000 0.208 59 A C 1.679 179.247 177.584 -0.027 0.000 1.177 59 A CA 0.819 52.822 52.037 -0.057 0.000 0.804 59 A CB -0.539 18.426 19.000 -0.058 0.000 0.823 59 A HN 0.429 nan 8.150 nan 0.000 0.482 60 G N -1.612 107.179 108.800 -0.015 0.000 2.166 60 G HA2 -0.208 3.752 3.960 0.000 0.000 0.260 60 G HA3 -0.208 3.752 3.960 0.000 0.000 0.260 60 G C 0.514 175.412 174.900 -0.005 0.000 0.986 60 G CA 0.523 45.619 45.100 -0.006 0.000 0.683 60 G HN 1.353 nan 8.290 nan 0.000 0.527 61 V N 1.362 121.273 119.914 -0.005 0.000 2.412 61 V HA 0.538 4.658 4.120 0.000 0.000 0.270 61 V C 0.705 176.800 176.094 0.001 0.000 1.169 61 V CA 0.413 62.715 62.300 0.004 0.000 1.319 61 V CB 0.503 32.333 31.823 0.012 0.000 1.467 61 V HN 0.440 nan 8.190 nan 0.000 0.535 62 D N 1.457 121.847 120.400 -0.016 0.000 2.520 62 D HA 0.023 4.663 4.640 0.000 0.000 0.223 62 D C 1.514 177.776 176.300 -0.062 0.000 1.186 62 D CA -0.359 53.614 54.000 -0.044 0.000 0.821 62 D CB 0.080 40.851 40.800 -0.047 0.000 1.072 62 D HN 0.399 nan 8.370 nan 0.000 0.518 63 R N 1.135 121.613 120.500 -0.037 0.000 2.132 63 R HA -0.109 4.231 4.340 0.000 0.000 0.233 63 R C 2.265 178.533 176.300 -0.055 0.000 1.125 63 R CA 1.497 57.575 56.100 -0.036 0.000 0.914 63 R CB -0.070 30.221 30.300 -0.014 0.000 0.845 63 R HN 0.038 nan 8.270 nan 0.000 0.431 64 R N 0.277 120.756 120.500 -0.036 0.000 2.096 64 R HA -0.195 4.145 4.340 0.000 0.000 0.240 64 R C 2.357 178.554 176.300 -0.172 0.000 1.139 64 R CA 1.986 58.068 56.100 -0.030 0.000 0.952 64 R CB -0.446 29.892 30.300 0.064 0.000 0.854 64 R HN 0.411 nan 8.270 nan 0.000 0.436 65 M N -0.097 119.303 119.600 -0.334 0.000 2.117 65 M HA -0.150 4.331 4.480 0.000 0.000 0.262 65 M C 2.108 178.135 176.300 -0.454 0.000 1.065 65 M CA 2.100 56.919 55.300 -0.802 0.000 1.114 65 M CB -0.173 32.026 32.600 -0.668 0.000 1.361 65 M HN 0.150 nan 8.290 nan 0.000 0.408 66 A N 0.496 123.172 122.820 -0.240 0.000 2.019 66 A HA -0.212 4.108 4.320 0.000 0.000 0.219 66 A C 2.223 179.738 177.584 -0.115 0.000 1.164 66 A CA 1.915 53.864 52.037 -0.147 0.000 0.644 66 A CB -0.754 18.191 19.000 -0.092 0.000 0.805 66 A HN 0.693 nan 8.150 nan 0.000 0.449 67 R N -0.882 119.551 120.500 -0.112 0.000 2.075 67 R HA -0.055 4.285 4.340 0.000 0.000 0.220 67 R C 0.763 177.033 176.300 -0.050 0.000 1.118 67 R CA 1.431 57.494 56.100 -0.062 0.000 0.986 67 R CB -0.056 30.222 30.300 -0.036 0.000 0.884 67 R HN 0.360 nan 8.270 nan 0.000 0.439 68 D N -0.177 120.181 120.400 -0.069 0.000 2.366 68 D HA 0.092 4.732 4.640 0.000 0.000 0.205 68 D C 0.616 176.933 176.300 0.028 0.000 1.022 68 D CA 0.499 54.510 54.000 0.018 0.000 0.868 68 D CB 0.109 40.997 40.800 0.146 0.000 0.953 68 D HN 0.313 nan 8.370 nan 0.000 0.514 69 G N 0.374 109.075 108.800 -0.166 0.000 2.636 69 G HA2 0.445 4.405 3.960 0.000 0.000 0.246 69 G HA3 0.445 4.405 3.960 0.000 0.000 0.246 69 G C -0.423 174.469 174.900 -0.014 0.000 1.216 69 G CA -0.326 44.720 45.100 -0.090 0.000 0.854 69 G HN 0.085 nan 8.290 nan 0.000 0.572 70 L N 0.393 121.619 121.223 0.005 0.000 2.356 70 L HA 0.361 4.702 4.340 0.000 0.000 0.277 70 L C -0.216 176.651 176.870 -0.005 0.000 0.996 70 L CA -0.967 53.884 54.840 0.019 0.000 0.822 70 L CB 2.278 44.366 42.059 0.047 0.000 1.256 70 L HN 0.182 nan 8.230 nan 0.000 0.413 71 V N 2.321 122.286 119.914 0.084 0.000 2.461 71 V HA 0.250 4.370 4.120 0.000 0.000 0.275 71 V C -0.161 176.110 176.094 0.296 0.000 1.047 71 V CA -0.251 62.118 62.300 0.116 0.000 0.955 71 V CB 0.739 32.611 31.823 0.081 0.000 0.988 71 V HN 0.624 nan 8.190 nan 0.000 0.471 72 H N 3.454 122.579 119.070 0.092 0.000 2.489 72 H HA 0.363 4.919 4.556 0.000 0.000 0.343 72 H C -0.041 175.345 175.328 0.096 0.000 1.086 72 H CA -0.611 55.499 56.048 0.103 0.000 1.198 72 H CB 2.092 31.939 29.762 0.141 0.000 1.490 72 H HN 0.697 nan 8.280 nan 0.000 0.504 73 E N 2.162 122.452 120.200 0.150 0.000 2.498 73 E HA 0.212 4.562 4.350 0.000 0.000 0.203 73 E C 0.421 177.062 176.600 0.069 0.000 1.013 73 E CA -0.375 56.084 56.400 0.098 0.000 0.927 73 E CB 1.338 31.074 29.700 0.060 0.000 1.012 73 E HN 0.671 nan 8.360 nan 0.000 0.482 74 G N 0.532 109.369 108.800 0.063 0.000 2.632 74 G HA2 0.436 4.396 3.960 0.000 0.000 0.292 74 G HA3 0.436 4.396 3.960 0.000 0.000 0.292 74 G C -1.847 173.066 174.900 0.021 0.000 1.465 74 G CA -0.453 44.663 45.100 0.026 0.000 0.824 74 G HN 0.004 nan 8.290 nan 0.000 0.509 75 V N -0.438 119.468 119.914 -0.013 0.000 3.141 75 V HA 0.863 4.983 4.120 0.000 0.000 0.312 75 V C -1.178 174.936 176.094 0.035 0.000 1.157 75 V CA -0.869 61.442 62.300 0.019 0.000 1.041 75 V CB 2.268 34.025 31.823 -0.111 0.000 1.071 75 V HN 0.795 nan 8.190 nan 0.000 0.441 76 E N 3.651 123.916 120.200 0.108 0.000 2.234 76 E HA 0.484 4.834 4.350 0.000 0.000 0.266 76 E C -1.511 175.184 176.600 0.160 0.000 0.877 76 E CA -0.696 55.767 56.400 0.105 0.000 0.758 76 E CB 2.209 31.958 29.700 0.082 0.000 1.170 76 E HN 0.442 nan 8.360 nan 0.000 0.415 77 I N 1.927 122.581 120.570 0.140 0.000 2.378 77 I HA 0.441 4.612 4.170 0.000 0.000 0.291 77 I C -0.107 176.147 176.117 0.228 0.000 0.992 77 I CA -0.678 60.726 61.300 0.173 0.000 1.154 77 I CB 1.224 39.290 38.000 0.110 0.000 1.315 77 I HN 0.459 nan 8.210 nan 0.000 0.448 78 A N 7.731 130.678 122.820 0.213 0.000 2.304 78 A HA 0.848 5.168 4.320 0.000 0.000 0.314 78 A C -0.958 176.787 177.584 0.269 0.000 1.187 78 A CA -0.368 51.783 52.037 0.190 0.000 0.810 78 A CB 0.733 19.778 19.000 0.075 0.000 1.183 78 A HN 0.563 nan 8.150 nan 0.000 0.487 79 F N -0.033 119.923 119.950 0.010 0.000 2.601 79 F HA 0.708 5.235 4.527 0.000 0.000 0.309 79 F C 0.403 176.199 175.800 -0.007 0.000 1.089 79 F CA -0.995 57.004 58.000 -0.001 0.000 0.940 79 F CB 1.279 40.277 39.000 -0.002 0.000 1.273 79 F HN 1.479 nan 8.300 nan 0.000 0.450 80 A N 2.079 124.845 122.820 -0.089 0.000 2.311 80 A HA 0.240 4.560 4.320 0.000 0.000 0.284 80 A C 1.739 179.174 177.584 -0.248 0.000 1.409 80 A CA 1.950 53.885 52.037 -0.169 0.000 0.764 80 A CB -2.044 16.888 19.000 -0.114 0.000 1.095 80 A HN 3.041 nan 8.150 nan 0.000 0.369 81 G N -1.073 107.621 108.800 -0.177 0.000 3.206 81 G HA2 -0.267 3.693 3.960 0.000 0.000 0.217 81 G HA3 -0.267 3.693 3.960 0.000 0.000 0.217 81 G C 0.406 175.195 174.900 -0.185 0.000 1.350 81 G CA 0.951 45.958 45.100 -0.155 0.000 0.836 81 G HN 2.120 nan 8.290 nan 0.000 0.548 82 Q N 1.542 121.152 119.800 -0.318 0.000 2.535 82 Q HA 0.592 4.932 4.340 0.000 0.000 0.228 82 Q C -0.225 175.670 176.000 -0.174 0.000 1.062 82 Q CA 0.140 55.778 55.803 -0.275 0.000 0.967 82 Q CB 0.819 29.339 28.738 -0.364 0.000 1.273 82 Q HN 0.654 nan 8.270 nan 0.000 0.554 83 R N 0.705 121.166 120.500 -0.065 0.000 2.502 83 R HA 0.426 4.766 4.340 0.000 0.000 0.298 83 R C -0.745 175.590 176.300 0.058 0.000 1.018 83 R CA -0.685 55.428 56.100 0.021 0.000 0.899 83 R CB 1.668 31.974 30.300 0.009 0.000 1.181 83 R HN 0.461 nan 8.270 nan 0.000 0.444 84 R N 2.433 123.011 120.500 0.130 0.000 2.445 84 R HA 0.373 4.713 4.340 0.000 0.000 0.308 84 R C -0.298 176.057 176.300 0.091 0.000 0.961 84 R CA -0.854 55.321 56.100 0.126 0.000 0.862 84 R CB 2.172 32.595 30.300 0.205 0.000 1.144 84 R HN 0.483 nan 8.270 nan 0.000 0.447 85 R N 3.189 123.725 120.500 0.060 0.000 2.294 85 R HA 0.405 4.745 4.340 0.000 0.000 0.319 85 R C -0.510 175.807 176.300 0.028 0.000 0.984 85 R CA -0.494 55.630 56.100 0.040 0.000 0.861 85 R CB 0.729 31.047 30.300 0.029 0.000 1.104 85 R HN 0.558 nan 8.270 nan 0.000 0.451 86 I N 3.861 124.437 120.570 0.010 0.000 2.297 86 I HA 0.071 4.242 4.170 0.000 0.000 0.291 86 I C 0.047 176.162 176.117 -0.005 0.000 1.033 86 I CA -0.319 60.980 61.300 -0.003 0.000 1.253 86 I CB 1.292 39.272 38.000 -0.034 0.000 1.396 86 I HN 0.505 nan 8.210 nan 0.000 0.476 87 D N 7.407 127.811 120.400 0.006 0.000 2.359 87 D HA 0.102 4.742 4.640 0.000 0.000 0.250 87 D C 0.985 177.295 176.300 0.017 0.000 1.264 87 D CA 0.100 54.107 54.000 0.012 0.000 0.911 87 D CB 0.949 41.756 40.800 0.013 0.000 1.056 87 D HN 0.510 nan 8.370 nan 0.000 0.499 88 L N 3.647 124.885 121.223 0.025 0.000 2.056 88 L HA -0.138 4.203 4.340 0.000 0.000 0.207 88 L C 2.551 179.450 176.870 0.048 0.000 1.078 88 L CA 0.882 55.749 54.840 0.045 0.000 0.749 88 L CB -0.256 41.853 42.059 0.085 0.000 0.901 88 L HN 0.346 nan 8.230 nan 0.000 0.433 89 K N 0.892 121.320 120.400 0.047 0.000 2.009 89 K HA -0.241 4.079 4.320 0.000 0.000 0.210 89 K C 2.338 178.954 176.600 0.027 0.000 1.049 89 K CA 2.024 58.335 56.287 0.039 0.000 0.929 89 K CB -0.024 32.498 32.500 0.038 0.000 0.714 89 K HN 0.307 nan 8.250 nan 0.000 0.440 90 R N 0.180 120.692 120.500 0.021 0.000 2.093 90 R HA -0.020 4.320 4.340 0.000 0.000 0.224 90 R C 2.217 178.524 176.300 0.012 0.000 1.101 90 R CA 1.088 57.197 56.100 0.014 0.000 0.979 90 R CB -0.546 29.761 30.300 0.011 0.000 0.877 90 R HN 0.144 nan 8.270 nan 0.000 0.441 91 L N 1.838 123.069 121.223 0.013 0.000 2.141 91 L HA -0.052 4.288 4.340 0.000 0.000 0.209 91 L C 2.311 179.187 176.870 0.010 0.000 1.094 91 L CA 1.501 56.347 54.840 0.009 0.000 0.763 91 L CB -0.202 41.862 42.059 0.009 0.000 0.908 91 L HN 0.445 nan 8.230 nan 0.000 0.437 92 S N -1.004 114.707 115.700 0.018 0.000 2.548 92 S HA 0.189 4.659 4.470 0.000 0.000 0.215 92 S C 1.260 175.867 174.600 0.011 0.000 0.976 92 S CA 0.268 58.477 58.200 0.016 0.000 0.908 92 S CB 0.429 63.647 63.200 0.029 0.000 0.781 92 S HN 0.459 nan 8.310 nan 0.000 0.519 93 G N 0.390 109.197 108.800 0.011 0.000 2.414 93 G HA2 0.288 4.248 3.960 0.000 0.000 0.256 93 G HA3 0.288 4.248 3.960 0.000 0.000 0.256 93 G C 0.901 175.808 174.900 0.011 0.000 1.128 93 G CA 0.105 45.210 45.100 0.008 0.000 0.944 93 G HN 1.727 nan 8.290 nan 0.000 0.500 94 G N -1.237 107.572 108.800 0.015 0.000 2.179 94 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 94 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 94 G C 0.487 175.401 174.900 0.022 0.000 0.977 94 G CA 1.163 46.273 45.100 0.017 0.000 0.641 94 G HN 1.070 nan 8.290 nan 0.000 0.533 95 K N 0.845 121.261 120.400 0.028 0.000 2.098 95 K HA 0.647 4.967 4.320 0.000 0.000 0.261 95 K C 0.597 177.234 176.600 0.061 0.000 0.987 95 K CA 0.257 56.565 56.287 0.035 0.000 0.916 95 K CB 1.286 33.803 32.500 0.030 0.000 1.039 95 K HN 0.389 nan 8.250 nan 0.000 0.455 96 T N -2.859 111.737 114.554 0.070 0.000 2.804 96 T HA 0.626 4.976 4.350 0.000 0.000 0.290 96 T C -0.398 174.373 174.700 0.119 0.000 1.099 96 T CA -0.936 61.228 62.100 0.106 0.000 1.011 96 T CB 1.111 70.037 68.868 0.097 0.000 1.291 96 T HN 0.389 nan 8.240 nan 0.000 0.523 97 V N -2.032 117.978 119.914 0.161 0.000 2.960 97 V HA 0.915 5.035 4.120 0.000 0.000 0.315 97 V C -0.718 175.435 176.094 0.098 0.000 1.087 97 V CA -0.774 61.612 62.300 0.143 0.000 0.982 97 V CB 1.660 33.614 31.823 0.219 0.000 1.039 97 V HN 1.114 nan 8.190 nan 0.000 0.437 98 T N 2.109 116.694 114.554 0.053 0.000 2.812 98 T HA 0.598 4.948 4.350 0.000 0.000 0.282 98 T C -0.472 174.225 174.700 -0.005 0.000 0.990 98 T CA -0.360 61.743 62.100 0.005 0.000 0.960 98 T CB 1.496 70.370 68.868 0.012 0.000 0.948 98 T HN 0.715 nan 8.240 nan 0.000 0.438 99 V N 4.671 124.521 119.914 -0.107 0.000 2.406 99 V HA 0.485 4.605 4.120 0.000 0.000 0.272 99 V C -0.998 175.164 176.094 0.114 0.000 1.043 99 V CA -0.411 61.852 62.300 -0.061 0.000 0.915 99 V CB 0.258 31.934 31.823 -0.246 0.000 0.988 99 V HN 0.838 nan 8.190 nan 0.000 0.466 100 Y N 3.578 123.861 120.300 -0.027 0.000 2.299 100 Y HA 0.532 5.082 4.550 0.000 0.000 0.318 100 Y C 0.424 176.331 175.900 0.010 0.000 1.205 100 Y CA -0.764 57.331 58.100 -0.007 0.000 1.106 100 Y CB 1.144 39.601 38.460 -0.004 0.000 1.246 100 Y HN 0.765 nan 8.280 nan 0.000 0.415 101 G N 4.070 112.673 108.800 -0.328 0.000 2.368 101 G HA2 -0.034 3.926 3.960 0.000 0.000 0.233 101 G HA3 -0.034 3.926 3.960 0.000 0.000 0.233 101 G C 0.628 175.373 174.900 -0.258 0.000 1.267 101 G CA 0.270 45.217 45.100 -0.254 0.000 0.873 101 G HN 0.905 nan 8.290 nan 0.000 0.539 102 Q N 0.687 120.424 119.800 -0.105 0.000 2.119 102 Q HA -0.136 4.204 4.340 0.000 0.000 0.201 102 Q C 2.521 178.476 176.000 -0.075 0.000 0.972 102 Q CA 1.853 57.624 55.803 -0.054 0.000 0.847 102 Q CB -0.164 28.574 28.738 0.000 0.000 0.903 102 Q HN 0.683 nan 8.270 nan 0.000 0.433 103 T N 0.624 115.124 114.554 -0.090 0.000 2.759 103 T HA -0.162 4.188 4.350 0.000 0.000 0.269 103 T C 1.318 175.952 174.700 -0.110 0.000 1.042 103 T CA 1.592 63.646 62.100 -0.078 0.000 1.140 103 T CB -0.127 68.695 68.868 -0.078 0.000 0.864 103 T HN 0.327 nan 8.240 nan 0.000 0.455 104 E N 0.532 120.594 120.200 -0.230 0.000 2.046 104 E HA -0.017 4.333 4.350 0.000 0.000 0.190 104 E C 2.398 178.924 176.600 -0.123 0.000 0.982 104 E CA 0.454 56.684 56.400 -0.284 0.000 0.800 104 E CB -0.629 28.591 29.700 -0.800 0.000 0.756 104 E HN 0.192 nan 8.360 nan 0.000 0.449 105 V N 0.874 120.719 119.914 -0.115 0.000 2.282 105 V HA -0.344 3.777 4.120 0.000 0.000 0.249 105 V C 2.168 178.292 176.094 0.050 0.000 1.057 105 V CA 2.348 64.691 62.300 0.072 0.000 1.032 105 V CB -0.918 30.950 31.823 0.074 0.000 0.645 105 V HN 0.370 nan 8.190 nan 0.000 0.447 106 T N -0.472 114.092 114.554 0.016 0.000 2.652 106 T HA -0.272 4.079 4.350 0.000 0.000 0.267 106 T C 2.030 176.749 174.700 0.032 0.000 1.039 106 T CA 1.945 64.062 62.100 0.029 0.000 1.153 106 T CB -0.339 68.545 68.868 0.026 0.000 0.863 106 T HN 0.408 nan 8.240 nan 0.000 0.428 107 R N 0.856 121.365 120.500 0.015 0.000 2.103 107 R HA -0.172 4.168 4.340 0.000 0.000 0.242 107 R C 1.879 178.200 176.300 0.035 0.000 1.142 107 R CA 2.065 58.175 56.100 0.017 0.000 0.960 107 R CB -0.332 29.969 30.300 0.001 0.000 0.858 107 R HN 0.329 nan 8.270 nan 0.000 0.439 108 D N 0.474 120.908 120.400 0.056 0.000 2.097 108 D HA -0.146 4.494 4.640 0.000 0.000 0.197 108 D C 2.032 178.360 176.300 0.047 0.000 0.984 108 D CA 1.091 55.133 54.000 0.068 0.000 0.826 108 D CB -0.228 40.642 40.800 0.117 0.000 0.973 108 D HN 0.275 nan 8.370 nan 0.000 0.460 109 L N -0.093 121.158 121.223 0.046 0.000 2.093 109 L HA -0.084 4.256 4.340 0.000 0.000 0.208 109 L C 2.524 179.410 176.870 0.026 0.000 1.085 109 L CA 0.741 55.599 54.840 0.031 0.000 0.755 109 L CB -0.244 41.834 42.059 0.032 0.000 0.904 109 L HN 0.001 nan 8.230 nan 0.000 0.435 110 M N -0.943 118.681 119.600 0.039 0.000 2.296 110 M HA -0.196 4.284 4.480 0.000 0.000 0.265 110 M C 2.079 178.397 176.300 0.030 0.000 1.064 110 M CA 1.456 56.785 55.300 0.049 0.000 1.109 110 M CB -0.067 32.569 32.600 0.060 0.000 1.396 110 M HN 0.188 nan 8.290 nan 0.000 0.430 111 E N 0.048 120.261 120.200 0.022 0.000 2.051 111 E HA -0.108 4.242 4.350 0.000 0.000 0.189 111 E C 1.997 178.599 176.600 0.003 0.000 0.979 111 E CA 1.087 57.495 56.400 0.013 0.000 0.803 111 E CB 0.010 29.721 29.700 0.017 0.000 0.761 111 E HN 0.466 nan 8.360 nan 0.000 0.451 112 A N 1.237 124.058 122.820 0.001 0.000 1.892 112 A HA -0.267 4.054 4.320 0.000 0.000 0.218 112 A C 2.119 179.678 177.584 -0.042 0.000 1.188 112 A CA 1.910 53.938 52.037 -0.014 0.000 0.631 112 A CB -0.568 18.426 19.000 -0.010 0.000 0.822 112 A HN 0.147 nan 8.150 nan 0.000 0.447 113 R N -0.813 119.661 120.500 -0.043 0.000 2.075 113 R HA -0.127 4.213 4.340 0.000 0.000 0.232 113 R C 2.257 178.515 176.300 -0.070 0.000 1.126 113 R CA 1.449 57.501 56.100 -0.080 0.000 0.963 113 R CB -0.232 30.037 30.300 -0.051 0.000 0.858 113 R HN 0.578 nan 8.270 nan 0.000 0.435 114 E N 0.115 120.302 120.200 -0.021 0.000 2.110 114 E HA -0.172 4.178 4.350 0.000 0.000 0.193 114 E C 1.658 178.245 176.600 -0.021 0.000 0.988 114 E CA 1.357 57.752 56.400 -0.008 0.000 0.804 114 E CB -0.019 29.687 29.700 0.010 0.000 0.745 114 E HN 0.463 nan 8.360 nan 0.000 0.458 115 A N 0.817 123.622 122.820 -0.025 0.000 1.968 115 A HA -0.123 4.197 4.320 0.000 0.000 0.217 115 A C 2.270 179.834 177.584 -0.033 0.000 1.169 115 A CA 1.715 53.740 52.037 -0.020 0.000 0.638 115 A CB -0.416 18.578 19.000 -0.011 0.000 0.812 115 A HN 0.348 nan 8.150 nan 0.000 0.446 116 S N -1.684 113.969 115.700 -0.079 0.000 2.522 116 S HA 0.303 4.773 4.470 0.000 0.000 0.227 116 S C 1.566 176.106 174.600 -0.099 0.000 0.986 116 S CA 1.147 59.277 58.200 -0.116 0.000 0.929 116 S CB -0.510 62.496 63.200 -0.323 0.000 0.769 116 S HN 1.884 nan 8.310 nan 0.000 0.529 117 G N 0.991 109.743 108.800 -0.080 0.000 2.168 117 G HA2 -0.158 3.802 3.960 0.000 0.000 0.263 117 G HA3 -0.158 3.802 3.960 0.000 0.000 0.263 117 G C 0.266 175.135 174.900 -0.051 0.000 0.977 117 G CA 0.111 45.189 45.100 -0.036 0.000 0.659 117 G HN 1.327 nan 8.290 nan 0.000 0.533 118 A N 0.318 123.040 122.820 -0.164 0.000 2.425 118 A HA 0.626 4.946 4.320 0.000 0.000 0.249 118 A C 0.993 178.541 177.584 -0.060 0.000 1.084 118 A CA 0.971 52.926 52.037 -0.136 0.000 0.781 118 A CB 0.223 19.002 19.000 -0.368 0.000 1.019 118 A HN 0.962 nan 8.150 nan 0.000 0.490 119 T N 2.511 117.056 114.554 -0.014 0.000 2.908 119 T HA 0.389 4.739 4.350 0.000 0.000 0.301 119 T C 0.093 174.762 174.700 -0.052 0.000 1.019 119 T CA 0.693 62.783 62.100 -0.015 0.000 1.152 119 T CB -0.018 68.852 68.868 0.003 0.000 0.966 119 T HN 0.649 nan 8.240 nan 0.000 0.540 120 T N 2.617 117.137 114.554 -0.056 0.000 3.109 120 T HA 0.375 4.725 4.350 0.000 0.000 0.311 120 T C -0.570 174.052 174.700 -0.130 0.000 1.011 120 T CA -0.631 61.387 62.100 -0.136 0.000 1.026 120 T CB 1.237 70.040 68.868 -0.107 0.000 1.047 120 T HN 0.360 nan 8.240 nan 0.000 0.448 121 V N 4.499 124.274 119.914 -0.233 0.000 2.275 121 V HA 0.377 4.497 4.120 0.000 0.000 0.272 121 V C -0.718 175.253 176.094 -0.205 0.000 1.028 121 V CA -0.857 61.350 62.300 -0.156 0.000 0.810 121 V CB -0.436 31.274 31.823 -0.187 0.000 1.043 121 V HN 0.791 nan 8.190 nan 0.000 0.453 122 Y N 2.093 122.371 120.300 -0.038 0.000 2.298 122 Y HA 0.294 4.844 4.550 0.000 0.000 0.329 122 Y C 1.268 177.157 175.900 -0.019 0.000 1.293 122 Y CA -0.108 57.972 58.100 -0.033 0.000 1.388 122 Y CB 0.507 38.956 38.460 -0.017 0.000 1.309 122 Y HN 0.613 nan 8.280 nan 0.000 0.544 123 Q N -0.584 119.309 119.800 0.155 0.000 2.463 123 Q HA -0.208 4.133 4.340 0.000 0.000 0.299 123 Q C -0.927 175.117 176.000 0.074 0.000 1.353 123 Q CA 0.367 56.222 55.803 0.087 0.000 0.828 123 Q CB -1.348 27.444 28.738 0.090 0.000 1.157 123 Q HN 0.622 nan 8.270 nan 0.000 0.436 124 A N 0.251 123.089 122.820 0.031 0.000 2.366 124 A HA 0.730 5.050 4.320 0.000 0.000 0.322 124 A C 0.386 178.014 177.584 0.074 0.000 1.397 124 A CA 0.316 52.387 52.037 0.057 0.000 0.984 124 A CB 0.570 19.470 19.000 -0.168 0.000 1.149 124 A HN 0.514 nan 8.150 nan 0.000 0.540 125 A N 2.110 125.006 122.820 0.126 0.000 2.271 125 A HA 0.638 4.958 4.320 0.000 0.000 0.288 125 A C 0.549 178.200 177.584 0.112 0.000 1.094 125 A CA -0.330 51.759 52.037 0.087 0.000 0.828 125 A CB -0.117 18.922 19.000 0.064 0.000 1.091 125 A HN 0.998 nan 8.150 nan 0.000 0.493 126 E N -0.917 119.323 120.200 0.066 0.000 2.199 126 E HA -0.134 4.217 4.350 0.000 0.000 0.208 126 E C -0.385 176.272 176.600 0.095 0.000 1.310 126 E CA 0.768 57.206 56.400 0.063 0.000 0.709 126 E CB -1.781 27.953 29.700 0.057 0.000 1.127 126 E HN 0.456 nan 8.360 nan 0.000 0.354 127 V N 1.588 121.548 119.914 0.078 0.000 2.521 127 V HA 0.168 4.288 4.120 0.000 0.000 0.286 127 V C 0.807 176.914 176.094 0.020 0.000 1.034 127 V CA 0.356 62.706 62.300 0.084 0.000 1.045 127 V CB 0.861 32.695 31.823 0.019 0.000 0.974 127 V HN 0.201 nan 8.190 nan 0.000 0.480 128 R N 4.879 125.387 120.500 0.013 0.000 2.686 128 R HA 0.594 4.934 4.340 0.000 0.000 0.283 128 R C -1.179 174.906 176.300 -0.358 0.000 0.978 128 R CA -0.750 55.254 56.100 -0.161 0.000 0.897 128 R CB 2.107 32.338 30.300 -0.114 0.000 1.192 128 R HN 0.552 nan 8.270 nan 0.000 0.457 129 L N 3.767 124.706 121.223 -0.473 0.000 2.309 129 L HA 0.520 4.861 4.340 0.000 0.000 0.282 129 L C 0.111 176.522 176.870 -0.765 0.000 1.036 129 L CA -0.613 53.962 54.840 -0.442 0.000 0.806 129 L CB 1.026 42.954 42.059 -0.218 0.000 1.220 129 L HN 0.384 nan 8.230 nan 0.000 0.429 130 H N 1.457 120.303 119.070 -0.373 0.000 2.821 130 H HA 0.184 4.740 4.556 0.000 0.000 0.373 130 H C -0.856 174.270 175.328 -0.337 0.000 1.165 130 H CA -0.797 54.939 56.048 -0.520 0.000 1.154 130 H CB 2.019 31.014 29.762 -1.278 0.000 1.765 130 H HN 0.568 nan 8.280 nan 0.000 0.549 131 D N 1.337 121.720 120.400 -0.028 0.000 2.697 131 D HA -0.162 4.478 4.640 0.000 0.000 0.235 131 D C 1.124 177.432 176.300 0.014 0.000 1.167 131 D CA 0.349 54.381 54.000 0.053 0.000 0.656 131 D CB -1.048 39.860 40.800 0.180 0.000 1.025 131 D HN 0.475 nan 8.370 nan 0.000 0.419 132 L N -0.392 120.824 121.223 -0.012 0.000 2.362 132 L HA -0.164 4.176 4.340 0.000 0.000 0.219 132 L C 2.013 178.813 176.870 -0.117 0.000 1.134 132 L CA 1.135 55.950 54.840 -0.042 0.000 0.807 132 L CB -0.184 41.891 42.059 0.027 0.000 0.927 132 L HN 0.319 nan 8.230 nan 0.000 0.447 133 Q N -0.596 119.147 119.800 -0.094 0.000 2.217 133 Q HA 0.189 4.529 4.340 0.000 0.000 0.217 133 Q C 0.937 176.903 176.000 -0.055 0.000 0.844 133 Q CA -0.099 55.632 55.803 -0.121 0.000 0.957 133 Q CB 1.073 29.730 28.738 -0.134 0.000 1.127 133 Q HN 0.405 nan 8.270 nan 0.000 0.503 134 G N 0.620 109.408 108.800 -0.020 0.000 2.543 134 G HA2 0.108 4.068 3.960 0.000 0.000 0.290 134 G HA3 0.108 4.068 3.960 0.000 0.000 0.290 134 G C 0.129 175.018 174.900 -0.019 0.000 1.310 134 G CA -0.295 44.804 45.100 -0.003 0.000 1.025 134 G HN 0.005 nan 8.290 nan 0.000 0.502 135 E N -0.846 119.343 120.200 -0.018 0.000 2.371 135 E HA 0.083 4.433 4.350 0.000 0.000 0.194 135 E C 0.495 177.064 176.600 -0.051 0.000 1.012 135 E CA 0.569 56.943 56.400 -0.043 0.000 0.860 135 E CB 0.248 29.927 29.700 -0.034 0.000 0.811 135 E HN 0.261 nan 8.360 nan 0.000 0.502 136 R N 0.831 121.327 120.500 -0.007 0.000 2.513 136 R HA 0.268 4.608 4.340 0.000 0.000 0.283 136 R C -2.537 173.826 176.300 0.105 0.000 1.535 136 R CA -1.492 54.619 56.100 0.019 0.000 1.315 136 R CB 0.950 31.258 30.300 0.013 0.000 1.163 136 R HN 0.020 nan 8.270 nan 0.000 0.573 137 P HA 0.209 nan 4.420 nan 0.000 0.278 137 P C -1.211 176.260 177.300 0.285 0.000 1.258 137 P CA -0.407 62.791 63.100 0.163 0.000 0.811 137 P CB 0.841 32.577 31.700 0.060 0.000 1.063 138 Y N -2.149 118.212 120.300 0.101 0.000 2.597 138 Y HA 0.678 5.229 4.550 0.000 0.000 0.340 138 Y C -1.511 174.515 175.900 0.209 0.000 1.097 138 Y CA -1.589 56.589 58.100 0.129 0.000 1.037 138 Y CB 0.569 39.088 38.460 0.098 0.000 1.305 138 Y HN 0.066 nan 8.280 nan 0.000 0.463 139 V N 2.207 122.306 119.914 0.307 0.000 2.555 139 V HA 0.746 4.866 4.120 0.000 0.000 0.302 139 V C -0.299 176.045 176.094 0.417 0.000 1.038 139 V CA -0.242 62.214 62.300 0.259 0.000 0.887 139 V CB 1.798 33.736 31.823 0.191 0.000 0.991 139 V HN 1.049 nan 8.190 nan 0.000 0.434 140 T N 1.596 116.394 114.554 0.406 0.000 2.908 140 T HA 0.931 5.281 4.350 0.000 0.000 0.290 140 T C -0.828 174.107 174.700 0.392 0.000 1.034 140 T CA -0.568 61.733 62.100 0.336 0.000 1.010 140 T CB 2.060 71.080 68.868 0.253 0.000 1.068 140 T HN 0.764 nan 8.240 nan 0.000 0.481 141 F N -1.581 118.415 119.950 0.077 0.000 2.877 141 F HA 0.804 5.331 4.527 0.000 0.000 0.319 141 F C -1.434 174.388 175.800 0.037 0.000 1.174 141 F CA -1.358 56.668 58.000 0.044 0.000 0.903 141 F CB 1.027 40.043 39.000 0.027 0.000 1.357 141 F HN 0.612 nan 8.300 nan 0.000 0.472 142 E N 0.675 120.975 120.200 0.167 0.000 2.210 142 E HA 0.495 4.845 4.350 0.000 0.000 0.266 142 E C -1.415 175.283 176.600 0.163 0.000 0.883 142 E CA -1.058 55.372 56.400 0.050 0.000 0.761 142 E CB 2.832 32.559 29.700 0.045 0.000 1.156 142 E HN 0.564 nan 8.360 nan 0.000 0.412 143 R N 2.904 123.464 120.500 0.100 0.000 2.422 143 R HA 0.128 4.468 4.340 0.000 0.000 0.307 143 R C -0.571 175.769 176.300 0.067 0.000 1.004 143 R CA 0.351 56.534 56.100 0.139 0.000 0.882 143 R CB 0.310 30.726 30.300 0.193 0.000 1.164 143 R HN 0.872 nan 8.270 nan 0.000 0.489 144 D N 2.360 122.796 120.400 0.060 0.000 3.927 144 D HA -0.210 4.430 4.640 0.000 0.000 0.204 144 D C 0.453 176.768 176.300 0.024 0.000 1.093 144 D CA 1.858 55.881 54.000 0.038 0.000 2.340 144 D CB -1.564 39.255 40.800 0.031 0.000 1.185 144 D HN 0.706 nan 8.370 nan 0.000 0.443 145 G N 0.360 109.168 108.800 0.013 0.000 4.260 145 G HA2 0.202 4.162 3.960 0.000 0.000 0.204 145 G HA3 0.202 4.162 3.960 0.000 0.000 0.204 145 G C -0.561 174.330 174.900 -0.014 0.000 0.952 145 G CA 0.287 45.389 45.100 0.003 0.000 0.815 145 G HN 0.796 nan 8.290 nan 0.000 0.465 146 E N 0.475 120.659 120.200 -0.027 0.000 2.216 146 E HA 0.657 5.008 4.350 0.000 0.000 0.279 146 E C -0.673 175.864 176.600 -0.105 0.000 0.997 146 E CA -1.042 55.325 56.400 -0.056 0.000 0.817 146 E CB 1.932 31.599 29.700 -0.055 0.000 1.096 146 E HN -0.023 nan 8.360 nan 0.000 0.393 147 R N 3.762 124.192 120.500 -0.116 0.000 2.205 147 R HA 0.302 4.642 4.340 0.000 0.000 0.342 147 R C -0.825 175.325 176.300 -0.250 0.000 1.058 147 R CA -0.233 55.768 56.100 -0.165 0.000 0.904 147 R CB -0.038 30.207 30.300 -0.092 0.000 1.089 147 R HN 0.589 nan 8.270 nan 0.000 0.471 148 L N 3.233 124.158 121.223 -0.497 0.000 2.387 148 L HA 0.625 4.965 4.340 0.000 0.000 0.266 148 L C 0.317 176.915 176.870 -0.454 0.000 1.059 148 L CA -1.071 53.443 54.840 -0.544 0.000 0.801 148 L CB 1.389 42.965 42.059 -0.806 0.000 1.223 148 L HN 0.484 nan 8.230 nan 0.000 0.456 149 R N 1.533 121.921 120.500 -0.186 0.000 2.561 149 R HA 0.617 4.957 4.340 0.000 0.000 0.297 149 R C -1.863 174.521 176.300 0.141 0.000 0.969 149 R CA -0.718 55.400 56.100 0.029 0.000 0.879 149 R CB 1.846 32.150 30.300 0.007 0.000 1.178 149 R HN 0.478 nan 8.270 nan 0.000 0.445 150 L N 3.883 125.279 121.223 0.288 0.000 2.325 150 L HA 0.491 4.831 4.340 0.000 0.000 0.281 150 L C -1.372 175.633 176.870 0.226 0.000 1.004 150 L CA -0.250 54.748 54.840 0.264 0.000 0.823 150 L CB 1.800 44.059 42.059 0.335 0.000 1.236 150 L HN 0.647 nan 8.230 nan 0.000 0.415 151 D N 4.682 125.170 120.400 0.146 0.000 2.177 151 D HA 0.615 5.255 4.640 0.000 0.000 0.247 151 D C -0.555 175.809 176.300 0.107 0.000 1.063 151 D CA 0.075 54.150 54.000 0.125 0.000 0.867 151 D CB 1.708 42.537 40.800 0.050 0.000 1.168 151 D HN 0.821 nan 8.370 nan 0.000 0.445 152 C N -0.224 119.140 119.300 0.105 0.000 3.332 152 C HA 0.439 4.899 4.460 0.000 0.000 0.329 152 C C 0.515 175.523 174.990 0.030 0.000 1.434 152 C CA -0.678 58.390 59.018 0.084 0.000 1.314 152 C CB 1.523 29.330 27.740 0.111 0.000 1.664 152 C HN 0.484 nan 8.230 nan 0.000 0.457 153 D N -0.544 119.848 120.400 -0.013 0.000 2.259 153 D HA 0.200 4.840 4.640 0.000 0.000 0.216 153 D C -0.199 175.845 176.300 -0.427 0.000 0.961 153 D CA 1.629 55.462 54.000 -0.279 0.000 0.878 153 D CB 0.060 40.622 40.800 -0.395 0.000 1.009 153 D HN 0.683 nan 8.370 nan 0.000 0.490 154 Y N -0.626 119.774 120.300 0.166 0.000 2.605 154 Y HA 0.566 5.116 4.550 0.000 0.000 0.343 154 Y C -0.220 175.776 175.900 0.161 0.000 1.036 154 Y CA -1.077 57.139 58.100 0.193 0.000 1.065 154 Y CB 2.002 40.599 38.460 0.228 0.000 1.288 154 Y HN -0.345 nan 8.280 nan 0.000 0.481 155 I N 1.473 122.257 120.570 0.357 0.000 2.534 155 I HA 0.656 4.826 4.170 0.000 0.000 0.288 155 I C -0.925 175.328 176.117 0.226 0.000 1.077 155 I CA -1.111 60.315 61.300 0.211 0.000 1.051 155 I CB 2.041 40.111 38.000 0.116 0.000 1.234 155 I HN 0.690 nan 8.210 nan 0.000 0.425 156 A N 4.240 127.149 122.820 0.147 0.000 2.256 156 A HA 0.695 5.015 4.320 0.000 0.000 0.317 156 A C 0.325 177.950 177.584 0.068 0.000 1.318 156 A CA -0.526 51.580 52.037 0.115 0.000 0.894 156 A CB 0.632 19.670 19.000 0.062 0.000 1.165 156 A HN 0.890 nan 8.150 nan 0.000 0.525 157 G N 1.021 109.862 108.800 0.070 0.000 2.639 157 G HA2 0.398 4.359 3.960 0.000 0.000 0.312 157 G HA3 0.398 4.359 3.960 0.000 0.000 0.312 157 G C 0.121 175.037 174.900 0.027 0.000 0.911 157 G CA -0.152 44.968 45.100 0.033 0.000 1.410 157 G HN 0.762 nan 8.290 nan 0.000 0.469 158 C N 2.595 121.902 119.300 0.011 0.000 2.638 158 C HA 0.182 4.642 4.460 0.000 0.000 0.282 158 C C 1.025 176.012 174.990 -0.004 0.000 1.473 158 C CA -0.980 58.043 59.018 0.009 0.000 1.781 158 C CB -0.614 27.133 27.740 0.011 0.000 2.780 158 C HN 0.805 nan 8.230 nan 0.000 0.531 159 D N 0.175 120.568 120.400 -0.012 0.000 2.336 159 D HA 0.336 4.976 4.640 0.000 0.000 0.228 159 D C 1.107 177.405 176.300 -0.003 0.000 1.120 159 D CA 0.617 54.608 54.000 -0.016 0.000 0.839 159 D CB -0.196 40.586 40.800 -0.030 0.000 0.932 159 D HN 0.517 nan 8.370 nan 0.000 0.509 160 G N 0.250 109.050 108.800 0.001 0.000 2.750 160 G HA2 -0.346 3.614 3.960 0.000 0.000 0.228 160 G HA3 -0.346 3.614 3.960 0.000 0.000 0.228 160 G C 0.257 175.160 174.900 0.007 0.000 1.367 160 G CA -0.232 44.882 45.100 0.023 0.000 0.871 160 G HN 0.122 nan 8.290 nan 0.000 0.560 161 F N 0.614 120.458 119.950 -0.176 0.000 2.095 161 F HA -0.049 4.478 4.527 0.000 0.000 0.298 161 F C 2.452 178.009 175.800 -0.404 0.000 1.104 161 F CA 2.757 60.540 58.000 -0.361 0.000 1.232 161 F CB -0.303 38.388 39.000 -0.514 0.000 0.987 161 F HN 0.506 nan 8.300 nan 0.000 0.475 162 H N -0.727 118.269 119.070 -0.124 0.000 2.538 162 H HA 0.298 4.854 4.556 0.000 0.000 0.286 162 H C 1.201 176.441 175.328 -0.146 0.000 1.035 162 H CA 0.051 55.988 56.048 -0.186 0.000 1.169 162 H CB -0.654 29.066 29.762 -0.070 0.000 1.417 162 H HN 0.213 nan 8.280 nan 0.000 0.567 163 G N 0.102 108.861 108.800 -0.067 0.000 2.651 163 G HA2 0.072 4.033 3.960 0.000 0.000 0.260 163 G HA3 0.072 4.033 3.960 0.000 0.000 0.260 163 G C 0.866 175.720 174.900 -0.076 0.000 1.216 163 G CA -0.344 44.724 45.100 -0.054 0.000 0.913 163 G HN 0.337 nan 8.290 nan 0.000 0.535 164 I N -0.477 120.056 120.570 -0.062 0.000 2.852 164 I HA 0.003 4.173 4.170 0.000 0.000 0.264 164 I C 2.652 178.725 176.117 -0.074 0.000 1.179 164 I CA 1.073 62.331 61.300 -0.069 0.000 1.480 164 I CB -0.149 37.815 38.000 -0.061 0.000 1.111 164 I HN 0.397 nan 8.210 nan 0.000 0.441 165 S N 0.963 116.625 115.700 -0.062 0.000 2.377 165 S HA -0.305 4.165 4.470 0.000 0.000 0.224 165 S C 2.164 176.732 174.600 -0.054 0.000 1.042 165 S CA 1.935 60.105 58.200 -0.050 0.000 1.086 165 S CB -0.596 62.589 63.200 -0.026 0.000 0.995 165 S HN 0.482 nan 8.310 nan 0.000 0.428 166 R N 1.030 121.494 120.500 -0.060 0.000 2.127 166 R HA -0.111 4.229 4.340 0.000 0.000 0.238 166 R C 2.287 178.542 176.300 -0.076 0.000 1.134 166 R CA 1.406 57.473 56.100 -0.055 0.000 0.975 166 R CB -0.185 30.082 30.300 -0.056 0.000 0.865 166 R HN 0.535 nan 8.270 nan 0.000 0.447 167 Q N -0.936 118.809 119.800 -0.093 0.000 2.369 167 Q HA 0.003 4.343 4.340 0.000 0.000 0.206 167 Q C 1.439 177.383 176.000 -0.092 0.000 0.963 167 Q CA 1.130 56.878 55.803 -0.092 0.000 0.894 167 Q CB 0.475 29.158 28.738 -0.092 0.000 0.965 167 Q HN 0.222 nan 8.270 nan 0.000 0.475 168 S N 0.276 115.919 115.700 -0.094 0.000 2.558 168 S HA 0.136 4.606 4.470 0.000 0.000 0.217 168 S C 0.615 175.142 174.600 -0.121 0.000 0.975 168 S CA 0.176 58.316 58.200 -0.101 0.000 0.912 168 S CB 0.221 63.362 63.200 -0.099 0.000 0.776 168 S HN 0.226 nan 8.310 nan 0.000 0.526 169 I N 3.656 124.134 120.570 -0.155 0.000 2.353 169 I HA 0.254 4.424 4.170 0.000 0.000 0.293 169 I C -2.304 173.653 176.117 -0.267 0.000 0.992 169 I CA -2.681 58.438 61.300 -0.302 0.000 1.268 169 I CB 1.153 39.006 38.000 -0.245 0.000 1.387 169 I HN -0.120 nan 8.210 nan 0.000 0.478 170 P HA -0.028 nan 4.420 nan 0.000 0.262 170 P C 0.543 177.754 177.300 -0.147 0.000 1.199 170 P CA 0.062 63.049 63.100 -0.189 0.000 0.763 170 P CB 0.907 32.507 31.700 -0.167 0.000 0.790 171 A N 4.670 127.429 122.820 -0.101 0.000 1.971 171 A HA -0.269 4.051 4.320 0.000 0.000 0.222 171 A C 1.884 179.424 177.584 -0.072 0.000 1.182 171 A CA 1.847 53.837 52.037 -0.077 0.000 0.649 171 A CB -1.079 17.886 19.000 -0.059 0.000 0.818 171 A HN 0.630 nan 8.150 nan 0.000 0.458 172 E N -1.258 118.902 120.200 -0.067 0.000 2.472 172 E HA -0.092 4.258 4.350 0.000 0.000 0.200 172 E C 2.022 178.592 176.600 -0.050 0.000 1.046 172 E CA 0.307 56.675 56.400 -0.053 0.000 0.871 172 E CB -0.051 29.625 29.700 -0.041 0.000 0.806 172 E HN 0.498 nan 8.360 nan 0.000 0.533 173 R N -0.076 120.383 120.500 -0.068 0.000 2.237 173 R HA 0.173 4.513 4.340 0.000 0.000 0.195 173 R C 0.269 176.550 176.300 -0.032 0.000 0.956 173 R CA 0.136 56.208 56.100 -0.047 0.000 1.029 173 R CB 0.446 30.700 30.300 -0.077 0.000 0.972 173 R HN 0.090 nan 8.270 nan 0.000 0.493 174 L N 2.753 123.946 121.223 -0.050 0.000 2.295 174 L HA 0.286 4.626 4.340 0.000 0.000 0.285 174 L C -0.264 176.568 176.870 -0.062 0.000 1.035 174 L CA -0.567 54.252 54.840 -0.035 0.000 0.806 174 L CB 1.543 43.580 42.059 -0.037 0.000 1.214 174 L HN -0.058 nan 8.230 nan 0.000 0.426 175 K N 2.868 123.231 120.400 -0.061 0.000 2.235 175 K HA 0.650 4.970 4.320 0.000 0.000 0.266 175 K C -1.128 175.281 176.600 -0.319 0.000 0.980 175 K CA -0.746 55.423 56.287 -0.196 0.000 0.849 175 K CB 1.958 34.344 32.500 -0.191 0.000 1.098 175 K HN 0.241 nan 8.250 nan 0.000 0.445 176 V N 3.611 123.259 119.914 -0.443 0.000 2.532 176 V HA 0.470 4.590 4.120 0.000 0.000 0.295 176 V C -0.898 174.806 176.094 -0.650 0.000 1.041 176 V CA -0.753 61.282 62.300 -0.443 0.000 0.926 176 V CB 0.388 32.065 31.823 -0.244 0.000 0.992 176 V HN 0.616 nan 8.190 nan 0.000 0.457 177 F N 2.241 122.095 119.950 -0.161 0.000 2.518 177 F HA 0.719 5.246 4.527 0.000 0.000 0.323 177 F C 0.004 175.767 175.800 -0.062 0.000 1.129 177 F CA -0.625 57.361 58.000 -0.024 0.000 0.920 177 F CB 1.718 40.823 39.000 0.175 0.000 1.160 177 F HN 0.542 nan 8.300 nan 0.000 0.440 178 E N 2.794 123.084 120.200 0.150 0.000 2.343 178 E HA 0.539 4.890 4.350 0.000 0.000 0.278 178 E C -1.564 175.097 176.600 0.101 0.000 0.910 178 E CA -0.911 55.589 56.400 0.167 0.000 0.757 178 E CB 2.042 31.880 29.700 0.230 0.000 1.218 178 E HN 0.563 nan 8.360 nan 0.000 0.435 179 R N 3.178 123.721 120.500 0.071 0.000 2.574 179 R HA 0.453 4.793 4.340 0.000 0.000 0.288 179 R C -1.850 174.364 176.300 -0.144 0.000 1.004 179 R CA -0.647 55.410 56.100 -0.073 0.000 0.895 179 R CB 2.022 32.255 30.300 -0.112 0.000 1.191 179 R HN 0.380 nan 8.270 nan 0.000 0.444 180 V N 5.355 125.138 119.914 -0.217 0.000 2.417 180 V HA 0.407 4.527 4.120 0.000 0.000 0.291 180 V C -0.749 175.127 176.094 -0.363 0.000 1.024 180 V CA -0.781 61.409 62.300 -0.184 0.000 0.861 180 V CB 1.459 33.228 31.823 -0.090 0.000 0.985 180 V HN 0.565 nan 8.190 nan 0.000 0.436 181 Y N 5.913 126.046 120.300 -0.280 0.000 2.299 181 Y HA 0.345 4.895 4.550 0.000 0.000 0.326 181 Y C -1.292 174.247 175.900 -0.602 0.000 1.164 181 Y CA -2.184 55.578 58.100 -0.563 0.000 1.234 181 Y CB 0.968 38.850 38.460 -0.962 0.000 1.219 181 Y HN 0.444 nan 8.280 nan 0.000 0.497 182 P HA 0.027 nan 4.420 nan 0.000 0.258 182 P C -1.184 176.055 177.300 -0.101 0.000 1.559 182 P CA 0.592 63.571 63.100 -0.202 0.000 0.855 182 P CB -0.637 31.048 31.700 -0.025 0.000 1.594 183 F N -3.181 116.777 119.950 0.012 0.000 2.817 183 F HA 0.807 5.335 4.527 0.000 0.000 0.317 183 F C -0.535 175.259 175.800 -0.010 0.000 1.168 183 F CA -1.509 56.487 58.000 -0.007 0.000 0.911 183 F CB 0.409 39.380 39.000 -0.048 0.000 1.337 183 F HN -0.076 nan 8.300 nan 0.000 0.464 184 G N -1.027 107.982 108.800 0.349 0.000 2.725 184 G HA2 0.535 4.495 3.960 0.000 0.000 0.288 184 G HA3 0.535 4.495 3.960 0.000 0.000 0.288 184 G C -2.698 172.445 174.900 0.405 0.000 1.399 184 G CA -0.829 44.416 45.100 0.243 0.000 0.859 184 G HN 0.578 nan 8.290 nan 0.000 0.479 185 W N -0.033 121.314 121.300 0.078 0.000 2.478 185 W HA 0.603 5.263 4.660 0.000 0.000 0.318 185 W C -0.576 176.008 176.519 0.109 0.000 1.062 185 W CA -1.143 56.273 57.345 0.119 0.000 1.210 185 W CB 1.727 31.263 29.460 0.127 0.000 1.325 185 W HN 0.321 nan 8.180 nan 0.000 0.496 186 L N 4.193 125.571 121.223 0.257 0.000 2.277 186 L HA 0.774 5.114 4.340 0.000 0.000 0.284 186 L C 0.193 177.177 176.870 0.190 0.000 1.028 186 L CA -0.227 54.667 54.840 0.089 0.000 0.835 186 L CB 0.295 42.230 42.059 -0.206 0.000 1.215 186 L HN 0.398 nan 8.230 nan 0.000 0.425 187 G N 4.505 113.382 108.800 0.128 0.000 2.477 187 G HA2 0.596 4.556 3.960 0.000 0.000 0.304 187 G HA3 0.596 4.556 3.960 0.000 0.000 0.304 187 G C -1.607 173.019 174.900 -0.457 0.000 1.175 187 G CA -0.620 44.329 45.100 -0.251 0.000 0.907 187 G HN 0.751 nan 8.290 nan 0.000 0.509 188 L N 0.664 121.493 121.223 -0.657 0.000 2.505 188 L HA 0.585 4.925 4.340 0.000 0.000 0.266 188 L C -1.511 175.090 176.870 -0.450 0.000 0.954 188 L CA -0.899 53.520 54.840 -0.701 0.000 0.852 188 L CB 2.024 43.211 42.059 -1.453 0.000 1.282 188 L HN 0.506 nan 8.230 nan 0.000 0.403 189 L N 5.152 126.193 121.223 -0.303 0.000 2.295 189 L HA 0.957 5.297 4.340 0.000 0.000 0.285 189 L C -0.601 176.219 176.870 -0.083 0.000 1.035 189 L CA 0.197 54.932 54.840 -0.174 0.000 0.806 189 L CB 1.537 43.513 42.059 -0.138 0.000 1.214 189 L HN 0.720 nan 8.230 nan 0.000 0.426 190 A N 3.040 125.868 122.820 0.013 0.000 2.515 190 A HA 0.497 4.817 4.320 0.000 0.000 0.298 190 A C -1.144 176.489 177.584 0.082 0.000 1.059 190 A CA -0.602 51.501 52.037 0.109 0.000 0.698 190 A CB 1.175 20.369 19.000 0.324 0.000 1.289 190 A HN 0.594 nan 8.150 nan 0.000 0.404 191 D N 2.226 122.668 120.400 0.069 0.000 2.741 191 D HA 0.383 5.023 4.640 0.000 0.000 0.233 191 D C -0.120 176.211 176.300 0.051 0.000 1.160 191 D CA 0.662 54.688 54.000 0.043 0.000 1.003 191 D CB -0.015 40.801 40.800 0.027 0.000 1.064 191 D HN 0.631 nan 8.370 nan 0.000 0.503 192 T N -1.546 113.049 114.554 0.069 0.000 2.903 192 T HA 0.563 4.913 4.350 0.000 0.000 0.299 192 T C -2.934 171.798 174.700 0.054 0.000 1.093 192 T CA -2.334 59.798 62.100 0.055 0.000 1.002 192 T CB 2.094 70.996 68.868 0.057 0.000 1.127 192 T HN -0.203 nan 8.240 nan 0.000 0.488 193 P HA 0.209 nan 4.420 nan 0.000 0.264 193 P C -2.257 175.069 177.300 0.043 0.000 1.193 193 P CA -0.764 62.354 63.100 0.031 0.000 0.763 193 P CB -0.323 31.387 31.700 0.015 0.000 0.810 194 P HA -0.052 nan 4.420 nan 0.000 0.270 194 P C 0.765 178.073 177.300 0.013 0.000 1.223 194 P CA 0.053 63.166 63.100 0.022 0.000 0.785 194 P CB 0.865 32.555 31.700 -0.017 0.000 0.923 195 V N 0.425 120.390 119.914 0.084 0.000 3.041 195 V HA -0.021 4.099 4.120 0.000 0.000 0.260 195 V C 0.928 176.980 176.094 -0.069 0.000 1.105 195 V CA 1.706 64.027 62.300 0.035 0.000 1.125 195 V CB -0.219 31.676 31.823 0.120 0.000 0.730 195 V HN 0.734 nan 8.190 nan 0.000 0.479 196 S N -2.359 113.277 115.700 -0.108 0.000 2.550 196 S HA 0.406 4.876 4.470 0.000 0.000 0.270 196 S C 0.269 174.739 174.600 -0.216 0.000 1.145 196 S CA -0.645 57.448 58.200 -0.179 0.000 0.852 196 S CB 1.205 64.366 63.200 -0.064 0.000 1.119 196 S HN 0.404 nan 8.310 nan 0.000 0.465 197 H N 1.477 120.531 119.070 -0.026 0.000 2.555 197 H HA 0.324 4.880 4.556 0.000 0.000 0.269 197 H C 0.172 175.369 175.328 -0.219 0.000 0.988 197 H CA 0.769 56.779 56.048 -0.063 0.000 1.178 197 H CB 0.355 30.083 29.762 -0.057 0.000 1.373 197 H HN 0.552 nan 8.280 nan 0.000 0.588 198 E N -0.026 120.111 120.200 -0.105 0.000 2.392 198 E HA 0.301 4.651 4.350 0.000 0.000 0.269 198 E C -0.801 175.802 176.600 0.007 0.000 0.924 198 E CA -1.061 55.226 56.400 -0.189 0.000 0.784 198 E CB 2.354 31.973 29.700 -0.135 0.000 1.292 198 E HN -0.118 nan 8.360 nan 0.000 0.447 199 L N 1.548 122.840 121.223 0.115 0.000 2.467 199 L HA 0.241 4.581 4.340 0.000 0.000 0.270 199 L C -0.262 176.662 176.870 0.090 0.000 1.205 199 L CA 0.741 55.647 54.840 0.109 0.000 0.828 199 L CB 0.157 42.322 42.059 0.177 0.000 1.101 199 L HN 0.387 nan 8.230 nan 0.000 0.479 200 I N 2.486 123.059 120.570 0.005 0.000 2.439 200 I HA 0.239 4.409 4.170 0.000 0.000 0.285 200 I C -1.213 174.868 176.117 -0.061 0.000 1.021 200 I CA -0.626 60.693 61.300 0.031 0.000 1.091 200 I CB 1.049 39.049 38.000 -0.001 0.000 1.242 200 I HN 0.343 nan 8.210 nan 0.000 0.439 201 Y N 4.776 125.073 120.300 -0.006 0.000 2.335 201 Y HA 0.664 5.214 4.550 0.000 0.000 0.339 201 Y C 0.422 176.276 175.900 -0.078 0.000 0.987 201 Y CA -0.567 57.523 58.100 -0.018 0.000 1.140 201 Y CB 1.809 40.370 38.460 0.169 0.000 1.173 201 Y HN 0.591 nan 8.280 nan 0.000 0.486 202 A N 3.850 126.561 122.820 -0.182 0.000 2.330 202 A HA 0.440 4.760 4.320 0.000 0.000 0.313 202 A C -0.937 176.609 177.584 -0.063 0.000 1.124 202 A CA -0.876 51.099 52.037 -0.103 0.000 0.774 202 A CB 0.798 19.703 19.000 -0.158 0.000 1.198 202 A HN 0.680 nan 8.150 nan 0.000 0.465 203 N N 1.779 120.524 118.700 0.075 0.000 2.422 203 N HA 0.395 5.135 4.740 0.000 0.000 0.266 203 N C -1.117 174.451 175.510 0.096 0.000 1.007 203 N CA 0.111 53.210 53.050 0.081 0.000 0.941 203 N CB 0.758 39.292 38.487 0.078 0.000 1.115 203 N HN 0.850 nan 8.380 nan 0.000 0.492 204 H N 2.437 121.484 119.070 -0.039 0.000 2.895 204 H HA 0.438 4.994 4.556 0.000 0.000 0.373 204 H C -1.973 173.337 175.328 -0.030 0.000 1.174 204 H CA -1.443 54.581 56.048 -0.041 0.000 1.144 204 H CB 2.200 31.913 29.762 -0.081 0.000 1.793 204 H HN 0.327 nan 8.280 nan 0.000 0.551 205 P HA -0.061 nan 4.420 nan 0.000 0.221 205 P C 0.479 177.797 177.300 0.029 0.000 1.145 205 P CA 1.199 64.201 63.100 -0.164 0.000 0.795 205 P CB 0.251 31.800 31.700 -0.252 0.000 0.775 206 R N -1.544 119.098 120.500 0.237 0.000 2.297 206 R HA 0.400 4.740 4.340 0.000 0.000 0.197 206 R C 0.944 177.292 176.300 0.080 0.000 0.943 206 R CA 0.449 56.650 56.100 0.168 0.000 1.038 206 R CB 0.055 30.464 30.300 0.181 0.000 0.957 206 R HN 0.153 nan 8.270 nan 0.000 0.484 207 G N 0.835 109.673 108.800 0.063 0.000 2.355 207 G HA2 -0.140 3.820 3.960 0.000 0.000 0.619 207 G HA3 -0.140 3.820 3.960 0.000 0.000 0.619 207 G C -1.267 173.613 174.900 -0.033 0.000 1.337 207 G CA -1.007 44.081 45.100 -0.021 0.000 0.993 207 G HN 0.098 nan 8.290 nan 0.000 0.599 208 F N 1.243 121.009 119.950 -0.306 0.000 2.459 208 F HA 0.667 5.194 4.527 0.000 0.000 0.346 208 F C 0.549 176.130 175.800 -0.365 0.000 1.128 208 F CA 0.830 58.586 58.000 -0.406 0.000 1.268 208 F CB 0.998 39.517 39.000 -0.801 0.000 1.161 208 F HN 1.292 nan 8.300 nan 0.000 0.583 209 A N 5.588 127.670 122.820 -1.230 0.000 2.498 209 A HA 0.768 5.088 4.320 0.000 0.000 0.298 209 A C -2.243 174.493 177.584 -1.413 0.000 1.075 209 A CA -0.720 50.695 52.037 -1.037 0.000 0.714 209 A CB 1.623 20.283 19.000 -0.566 0.000 1.299 209 A HN 0.922 nan 8.150 nan 0.000 0.407 210 L N 0.756 121.476 121.223 -0.838 0.000 2.464 210 L HA 0.704 5.044 4.340 0.000 0.000 0.266 210 L C -1.428 175.346 176.870 -0.160 0.000 0.965 210 L CA -0.247 54.231 54.840 -0.604 0.000 0.833 210 L CB 1.631 43.340 42.059 -0.585 0.000 1.296 210 L HN 0.672 nan 8.230 nan 0.000 0.405 211 C N 3.217 122.445 119.300 -0.121 0.000 2.264 211 C HA 0.825 5.285 4.460 0.000 0.000 0.322 211 C C 0.544 175.477 174.990 -0.096 0.000 1.210 211 C CA -0.350 58.696 59.018 0.046 0.000 1.539 211 C CB -0.066 27.759 27.740 0.141 0.000 2.167 211 C HN 0.875 nan 8.230 nan 0.000 0.463 212 S N 1.859 117.437 115.700 -0.204 0.000 2.745 212 S HA 0.810 5.280 4.470 0.000 0.000 0.306 212 S C -1.174 173.295 174.600 -0.218 0.000 1.137 212 S CA -0.440 57.687 58.200 -0.122 0.000 0.900 212 S CB 1.562 64.763 63.200 0.002 0.000 1.176 212 S HN 0.868 nan 8.310 nan 0.000 0.520 213 Q N 0.194 119.950 119.800 -0.075 0.000 2.553 213 Q HA 0.631 4.971 4.340 0.000 0.000 0.293 213 Q C -0.616 175.373 176.000 -0.019 0.000 1.038 213 Q CA -1.069 54.695 55.803 -0.065 0.000 0.777 213 Q CB 1.137 29.886 28.738 0.018 0.000 1.487 213 Q HN 0.411 nan 8.270 nan 0.000 0.426 214 R N -0.319 120.171 120.500 -0.016 0.000 2.412 214 R HA 0.329 4.669 4.340 0.000 0.000 0.212 214 R C 0.038 176.357 176.300 0.032 0.000 0.878 214 R CA 1.144 57.241 56.100 -0.004 0.000 1.022 214 R CB 1.268 31.549 30.300 -0.033 0.000 1.265 214 R HN 0.917 nan 8.270 nan 0.000 0.620 215 S N -2.352 113.371 115.700 0.039 0.000 2.694 215 S HA 0.452 4.922 4.470 0.000 0.000 0.273 215 S C 0.417 175.056 174.600 0.066 0.000 1.180 215 S CA -0.181 58.057 58.200 0.063 0.000 0.864 215 S CB 0.884 64.116 63.200 0.053 0.000 1.198 215 S HN -0.032 nan 8.310 nan 0.000 0.499 216 A N 0.613 123.477 122.820 0.074 0.000 2.121 216 A HA 0.232 4.552 4.320 0.000 0.000 0.218 216 A C 1.504 179.122 177.584 0.056 0.000 1.154 216 A CA 1.662 53.747 52.037 0.079 0.000 0.679 216 A CB -1.089 17.959 19.000 0.081 0.000 0.795 216 A HN 1.521 nan 8.150 nan 0.000 0.458 217 T N -3.576 111.004 114.554 0.042 0.000 3.339 217 T HA 0.492 4.843 4.350 0.000 0.000 0.292 217 T C -0.019 174.697 174.700 0.026 0.000 1.012 217 T CA -0.420 61.699 62.100 0.032 0.000 0.937 217 T CB -0.174 68.710 68.868 0.028 0.000 1.164 217 T HN 0.338 nan 8.240 nan 0.000 0.509 218 R N 0.777 121.289 120.500 0.020 0.000 2.518 218 R HA 0.566 4.906 4.340 0.000 0.000 0.287 218 R C -1.591 174.690 176.300 -0.031 0.000 1.135 218 R CA -0.162 55.941 56.100 0.004 0.000 0.967 218 R CB 1.512 31.810 30.300 -0.003 0.000 1.212 218 R HN 0.182 nan 8.270 nan 0.000 0.422 219 S N 2.975 118.645 115.700 -0.051 0.000 2.578 219 S HA 0.595 5.066 4.470 0.000 0.000 0.301 219 S C -0.925 173.504 174.600 -0.284 0.000 1.091 219 S CA -0.883 57.186 58.200 -0.219 0.000 1.032 219 S CB 1.694 64.740 63.200 -0.257 0.000 1.064 219 S HN 0.422 nan 8.310 nan 0.000 0.508 220 R N 1.617 121.844 120.500 -0.456 0.000 2.476 220 R HA 0.461 4.801 4.340 0.000 0.000 0.305 220 R C -2.047 173.948 176.300 -0.509 0.000 0.965 220 R CA -0.375 55.497 56.100 -0.381 0.000 0.867 220 R CB 1.093 31.266 30.300 -0.211 0.000 1.176 220 R HN 0.689 nan 8.270 nan 0.000 0.447 221 Y N 2.596 122.755 120.300 -0.236 0.000 2.536 221 Y HA 0.520 5.070 4.550 0.000 0.000 0.347 221 Y C -0.577 175.195 175.900 -0.214 0.000 1.000 221 Y CA -0.653 57.395 58.100 -0.087 0.000 1.051 221 Y CB 1.989 40.537 38.460 0.146 0.000 1.259 221 Y HN 0.398 nan 8.280 nan 0.000 0.468 222 Y N 0.118 120.486 120.300 0.112 0.000 2.562 222 Y HA 0.679 5.230 4.550 0.000 0.000 0.345 222 Y C -0.752 174.985 175.900 -0.272 0.000 1.045 222 Y CA -1.411 56.663 58.100 -0.042 0.000 1.028 222 Y CB 2.185 40.464 38.460 -0.302 0.000 1.297 222 Y HN 0.396 nan 8.280 nan 0.000 0.463 223 V N -0.458 119.409 119.914 -0.078 0.000 2.888 223 V HA 0.522 4.642 4.120 0.000 0.000 0.309 223 V C -0.972 175.031 176.094 -0.151 0.000 1.114 223 V CA -1.043 61.095 62.300 -0.269 0.000 0.940 223 V CB 1.784 33.342 31.823 -0.442 0.000 1.021 223 V HN 0.874 nan 8.190 nan 0.000 0.426 224 Q N 2.441 122.182 119.800 -0.098 0.000 2.332 224 Q HA 0.608 4.948 4.340 0.000 0.000 0.263 224 Q C -0.604 175.378 176.000 -0.031 0.000 0.979 224 Q CA -0.091 55.732 55.803 0.034 0.000 0.885 224 Q CB 1.577 30.326 28.738 0.017 0.000 1.218 224 Q HN 1.511 nan 8.270 nan 0.000 0.405 225 V N 0.944 120.879 119.914 0.035 0.000 3.049 225 V HA 0.661 4.781 4.120 0.000 0.000 0.309 225 V C -2.843 173.326 176.094 0.125 0.000 1.148 225 V CA -2.607 59.696 62.300 0.004 0.000 0.990 225 V CB 1.598 33.299 31.823 -0.203 0.000 1.039 225 V HN 0.732 nan 8.190 nan 0.000 0.430 226 P HA 0.364 nan 4.420 nan 0.000 0.271 226 P C 1.022 178.405 177.300 0.139 0.000 1.218 226 P CA -0.170 63.028 63.100 0.164 0.000 0.780 226 P CB 0.611 32.404 31.700 0.156 0.000 0.901 227 L N 1.357 122.654 121.223 0.123 0.000 2.349 227 L HA -0.171 4.169 4.340 0.000 0.000 0.220 227 L C 1.880 178.803 176.870 0.088 0.000 1.130 227 L CA 1.814 56.708 54.840 0.089 0.000 0.791 227 L CB -1.203 40.891 42.059 0.059 0.000 0.918 227 L HN 0.502 nan 8.230 nan 0.000 0.444 228 T N -4.200 110.415 114.554 0.102 0.000 3.148 228 T HA 0.042 4.392 4.350 0.000 0.000 0.253 228 T C 0.718 175.494 174.700 0.127 0.000 1.134 228 T CA -0.020 62.141 62.100 0.101 0.000 1.051 228 T CB -0.133 68.792 68.868 0.096 0.000 0.959 228 T HN 0.138 nan 8.240 nan 0.000 0.525 229 E N 2.636 122.930 120.200 0.156 0.000 2.283 229 E HA 0.288 4.638 4.350 0.000 0.000 0.278 229 E C -0.163 176.546 176.600 0.182 0.000 1.027 229 E CA -0.353 56.183 56.400 0.227 0.000 0.843 229 E CB 1.263 31.157 29.700 0.322 0.000 1.062 229 E HN 0.660 nan 8.360 nan 0.000 0.401 230 K N 0.389 120.916 120.400 0.212 0.000 2.182 230 K HA 0.302 4.622 4.320 0.000 0.000 0.262 230 K C 0.690 177.426 176.600 0.227 0.000 0.957 230 K CA -0.702 55.682 56.287 0.162 0.000 0.842 230 K CB 1.925 34.494 32.500 0.116 0.000 1.099 230 K HN 0.163 nan 8.250 nan 0.000 0.438 231 V N 2.230 122.236 119.914 0.153 0.000 2.546 231 V HA -0.244 3.876 4.120 0.000 0.000 0.254 231 V C 1.901 178.108 176.094 0.187 0.000 1.076 231 V CA 2.289 64.683 62.300 0.156 0.000 1.087 231 V CB -0.642 31.218 31.823 0.063 0.000 0.674 231 V HN 0.985 nan 8.190 nan 0.000 0.470 232 E N -1.279 119.003 120.200 0.136 0.000 2.478 232 E HA -0.168 4.182 4.350 0.000 0.000 0.198 232 E C 1.162 177.822 176.600 0.100 0.000 1.046 232 E CA 0.933 57.392 56.400 0.098 0.000 0.870 232 E CB -0.322 29.413 29.700 0.059 0.000 0.818 232 E HN 0.589 nan 8.360 nan 0.000 0.527 233 D N 0.047 120.542 120.400 0.158 0.000 2.333 233 D HA -0.011 4.629 4.640 0.000 0.000 0.208 233 D C -0.466 175.766 176.300 -0.113 0.000 0.984 233 D CA 0.419 54.437 54.000 0.030 0.000 0.873 233 D CB -0.028 40.797 40.800 0.042 0.000 0.935 233 D HN 0.226 nan 8.370 nan 0.000 0.521 234 W N 2.302 123.612 121.300 0.017 0.000 2.298 234 W HA 0.298 4.958 4.660 0.000 0.000 0.327 234 W C 0.495 177.016 176.519 0.002 0.000 0.988 234 W CA -0.758 56.600 57.345 0.023 0.000 1.448 234 W CB 0.330 29.820 29.460 0.050 0.000 1.243 234 W HN -0.264 nan 8.180 nan 0.000 0.388 235 S N 0.420 116.181 115.700 0.102 0.000 2.614 235 S HA 0.118 4.588 4.470 0.000 0.000 0.265 235 S C 1.022 175.675 174.600 0.089 0.000 1.303 235 S CA -0.412 57.829 58.200 0.069 0.000 1.000 235 S CB 1.449 64.665 63.200 0.027 0.000 0.935 235 S HN 0.439 nan 8.310 nan 0.000 0.551 236 D N 1.098 121.527 120.400 0.048 0.000 2.106 236 D HA -0.147 4.493 4.640 0.000 0.000 0.191 236 D C 1.875 178.247 176.300 0.121 0.000 0.997 236 D CA 1.837 55.844 54.000 0.012 0.000 0.834 236 D CB -0.481 40.376 40.800 0.095 0.000 0.956 236 D HN 0.781 nan 8.370 nan 0.000 0.448 237 E N 0.284 120.594 120.200 0.183 0.000 2.086 237 E HA -0.259 4.091 4.350 0.000 0.000 0.205 237 E C 2.238 178.937 176.600 0.165 0.000 1.027 237 E CA 1.051 57.572 56.400 0.202 0.000 0.830 237 E CB -0.131 29.631 29.700 0.103 0.000 0.751 237 E HN 0.186 nan 8.360 nan 0.000 0.456 238 R N -0.053 120.505 120.500 0.097 0.000 2.096 238 R HA -0.165 4.176 4.340 0.000 0.000 0.235 238 R C 2.266 178.668 176.300 0.170 0.000 1.127 238 R CA 1.230 57.360 56.100 0.049 0.000 0.968 238 R CB -0.282 29.960 30.300 -0.096 0.000 0.861 238 R HN 0.150 nan 8.270 nan 0.000 0.440 239 F N -0.131 119.856 119.950 0.062 0.000 2.051 239 F HA -0.202 4.325 4.527 0.000 0.000 0.296 239 F C 1.628 177.357 175.800 -0.117 0.000 1.122 239 F CA 1.843 59.817 58.000 -0.044 0.000 1.201 239 F CB -0.536 38.259 39.000 -0.342 0.000 0.978 239 F HN 0.058 nan 8.300 nan 0.000 0.472 240 W N 0.326 121.745 121.300 0.198 0.000 2.321 240 W HA -0.239 4.421 4.660 0.000 0.000 0.306 240 W C 2.568 179.018 176.519 -0.114 0.000 1.217 240 W CA 1.429 58.777 57.345 0.006 0.000 1.257 240 W CB -1.102 28.375 29.460 0.028 0.000 1.145 240 W HN -0.087 nan 8.180 nan 0.000 0.509 241 T N -0.077 114.577 114.554 0.167 0.000 2.708 241 T HA -0.262 4.089 4.350 0.000 0.000 0.266 241 T C 1.449 176.125 174.700 -0.040 0.000 1.037 241 T CA 1.825 63.952 62.100 0.045 0.000 1.146 241 T CB -0.379 68.508 68.868 0.032 0.000 0.865 241 T HN 0.031 nan 8.240 nan 0.000 0.435 242 E N 0.992 121.155 120.200 -0.061 0.000 2.077 242 E HA -0.036 4.314 4.350 0.000 0.000 0.193 242 E C 2.035 178.484 176.600 -0.253 0.000 0.989 242 E CA 0.785 57.122 56.400 -0.106 0.000 0.800 242 E CB -0.621 29.101 29.700 0.036 0.000 0.746 242 E HN 0.362 nan 8.360 nan 0.000 0.452 243 L N 0.437 121.433 121.223 -0.379 0.000 1.976 243 L HA -0.227 4.113 4.340 0.000 0.000 0.209 243 L C 2.133 178.838 176.870 -0.276 0.000 1.071 243 L CA 1.908 56.492 54.840 -0.426 0.000 0.746 243 L CB -0.353 41.416 42.059 -0.482 0.000 0.890 243 L HN 0.177 nan 8.230 nan 0.000 0.432 244 K N -0.241 120.055 120.400 -0.173 0.000 2.160 244 K HA -0.203 4.117 4.320 0.000 0.000 0.206 244 K C 1.958 178.452 176.600 -0.177 0.000 1.047 244 K CA 1.458 57.659 56.287 -0.144 0.000 0.930 244 K CB -0.258 32.190 32.500 -0.086 0.000 0.720 244 K HN 0.436 nan 8.250 nan 0.000 0.450 245 A N 1.338 124.039 122.820 -0.199 0.000 2.015 245 A HA -0.115 4.205 4.320 0.000 0.000 0.219 245 A C 1.789 179.080 177.584 -0.489 0.000 1.163 245 A CA 1.023 52.919 52.037 -0.235 0.000 0.646 245 A CB -0.167 18.731 19.000 -0.170 0.000 0.806 245 A HN 0.219 nan 8.150 nan 0.000 0.448 246 R N -1.141 119.027 120.500 -0.552 0.000 2.317 246 R HA 0.352 4.692 4.340 0.000 0.000 0.208 246 R C -0.252 175.781 176.300 -0.446 0.000 0.914 246 R CA -0.107 55.492 56.100 -0.836 0.000 1.060 246 R CB 0.008 29.985 30.300 -0.540 0.000 1.015 246 R HN 0.370 nan 8.270 nan 0.000 0.498 247 L N 1.112 122.164 121.223 -0.285 0.000 2.358 247 L HA 0.431 4.771 4.340 0.000 0.000 0.268 247 L C -2.187 174.630 176.870 -0.089 0.000 1.032 247 L CA -2.519 52.227 54.840 -0.156 0.000 0.805 247 L CB 1.041 43.014 42.059 -0.143 0.000 1.253 247 L HN -0.300 nan 8.230 nan 0.000 0.452 248 P HA 0.005 nan 4.420 nan 0.000 0.264 248 P C 0.138 177.411 177.300 -0.045 0.000 1.193 248 P CA 0.091 63.170 63.100 -0.035 0.000 0.763 248 P CB 0.940 32.621 31.700 -0.032 0.000 0.810 249 A N 4.909 127.706 122.820 -0.038 0.000 1.971 249 A HA -0.268 4.052 4.320 0.000 0.000 0.222 249 A C 1.894 179.452 177.584 -0.044 0.000 1.182 249 A CA 1.953 53.965 52.037 -0.041 0.000 0.649 249 A CB -0.845 18.136 19.000 -0.032 0.000 0.818 249 A HN 0.686 nan 8.150 nan 0.000 0.458 250 E N -0.105 120.072 120.200 -0.039 0.000 2.152 250 E HA -0.093 4.258 4.350 0.000 0.000 0.192 250 E C 1.904 178.479 176.600 -0.041 0.000 0.983 250 E CA 1.493 57.871 56.400 -0.037 0.000 0.818 250 E CB -0.798 28.883 29.700 -0.031 0.000 0.758 250 E HN 0.390 nan 8.360 nan 0.000 0.467 251 V N 2.024 121.912 119.914 -0.044 0.000 2.346 251 V HA -0.110 4.010 4.120 0.000 0.000 0.244 251 V C 2.711 178.769 176.094 -0.061 0.000 1.037 251 V CA 1.612 63.884 62.300 -0.046 0.000 1.029 251 V CB -0.749 31.049 31.823 -0.042 0.000 0.663 251 V HN 0.398 nan 8.190 nan 0.000 0.454 252 A N 1.341 124.118 122.820 -0.071 0.000 1.940 252 A HA -0.259 4.061 4.320 0.000 0.000 0.219 252 A C 2.022 179.555 177.584 -0.086 0.000 1.176 252 A CA 2.065 54.049 52.037 -0.088 0.000 0.631 252 A CB -0.504 18.442 19.000 -0.090 0.000 0.814 252 A HN 0.788 nan 8.150 nan 0.000 0.446 253 E N -0.136 120.021 120.200 -0.071 0.000 2.511 253 E HA -0.015 4.335 4.350 0.000 0.000 0.196 253 E C 1.261 177.819 176.600 -0.070 0.000 1.066 253 E CA 1.095 57.454 56.400 -0.068 0.000 0.871 253 E CB -0.085 29.582 29.700 -0.054 0.000 0.863 253 E HN 0.621 nan 8.360 nan 0.000 0.520 254 K N 0.024 120.382 120.400 -0.071 0.000 2.360 254 K HA 0.195 4.515 4.320 0.000 0.000 0.196 254 K C -0.071 176.479 176.600 -0.083 0.000 1.049 254 K CA -0.462 55.784 56.287 -0.068 0.000 1.049 254 K CB 0.411 32.878 32.500 -0.055 0.000 0.881 254 K HN 0.067 nan 8.250 nan 0.000 0.542 255 L N 2.268 123.427 121.223 -0.107 0.000 2.513 255 L HA 0.005 4.345 4.340 0.000 0.000 0.272 255 L C -0.563 176.179 176.870 -0.214 0.000 1.187 255 L CA 0.327 55.077 54.840 -0.151 0.000 0.895 255 L CB 0.680 42.618 42.059 -0.200 0.000 1.147 255 L HN -0.188 nan 8.230 nan 0.000 0.483 256 V N 5.258 125.050 119.914 -0.204 0.000 2.318 256 V HA 0.328 4.448 4.120 0.000 0.000 0.271 256 V C 0.657 176.486 176.094 -0.442 0.000 1.030 256 V CA -0.264 61.891 62.300 -0.241 0.000 0.844 256 V CB 0.692 32.438 31.823 -0.128 0.000 1.015 256 V HN 0.958 nan 8.190 nan 0.000 0.460 257 T N 2.191 116.331 114.554 -0.691 0.000 2.814 257 T HA 0.871 5.222 4.350 0.000 0.000 0.284 257 T C 0.304 174.611 174.700 -0.655 0.000 0.998 257 T CA 0.077 61.377 62.100 -1.333 0.000 0.935 257 T CB 1.860 69.715 68.868 -1.689 0.000 1.167 257 T HN 1.208 nan 8.240 nan 0.000 0.545 258 G N -0.345 108.197 108.800 -0.431 0.000 2.328 258 G HA2 0.501 4.461 3.960 0.000 0.000 0.295 258 G HA3 0.501 4.461 3.960 0.000 0.000 0.295 258 G C -3.462 171.643 174.900 0.342 0.000 1.413 258 G CA -1.166 43.947 45.100 0.022 0.000 0.817 258 G HN 0.700 nan 8.290 nan 0.000 0.546 259 P HA 0.322 nan 4.420 nan 0.000 0.271 259 P C 0.301 177.687 177.300 0.144 0.000 1.218 259 P CA -0.130 63.074 63.100 0.174 0.000 0.780 259 P CB 0.977 32.730 31.700 0.088 0.000 0.901 260 S N 1.751 117.486 115.700 0.058 0.000 2.601 260 S HA 0.277 4.748 4.470 0.000 0.000 0.271 260 S C 0.879 175.458 174.600 -0.034 0.000 1.305 260 S CA -0.519 57.660 58.200 -0.035 0.000 1.022 260 S CB 0.374 63.477 63.200 -0.160 0.000 0.940 260 S HN 0.301 nan 8.310 nan 0.000 0.525 261 L N -0.019 121.173 121.223 -0.053 0.000 2.316 261 L HA 0.427 4.767 4.340 0.000 0.000 0.207 261 L C 1.185 178.011 176.870 -0.073 0.000 1.070 261 L CA 0.553 55.364 54.840 -0.048 0.000 0.820 261 L CB 0.006 42.040 42.059 -0.041 0.000 0.992 261 L HN 0.727 nan 8.230 nan 0.000 0.466 262 E N 0.457 120.593 120.200 -0.107 0.000 2.390 262 E HA 0.373 4.723 4.350 0.000 0.000 0.277 262 E C -1.626 174.871 176.600 -0.172 0.000 0.939 262 E CA -0.483 55.846 56.400 -0.118 0.000 0.769 262 E CB 3.088 32.724 29.700 -0.106 0.000 1.251 262 E HN -0.143 nan 8.360 nan 0.000 0.450 263 K N 1.392 121.700 120.400 -0.153 0.000 2.561 263 K HA 0.437 4.757 4.320 0.000 0.000 0.254 263 K C -1.780 174.756 176.600 -0.106 0.000 0.942 263 K CA -0.347 55.828 56.287 -0.187 0.000 0.818 263 K CB 1.353 33.738 32.500 -0.191 0.000 1.306 263 K HN 0.666 nan 8.250 nan 0.000 0.435 264 S N 2.594 118.244 115.700 -0.084 0.000 2.595 264 S HA 0.559 5.029 4.470 0.000 0.000 0.270 264 S C -1.100 173.512 174.600 0.021 0.000 1.145 264 S CA -0.983 57.205 58.200 -0.021 0.000 0.825 264 S CB 0.851 64.047 63.200 -0.005 0.000 1.107 264 S HN 0.449 nan 8.310 nan 0.000 0.461 265 I N 1.322 121.914 120.570 0.038 0.000 2.389 265 I HA 0.656 4.826 4.170 0.000 0.000 0.288 265 I C -0.035 176.129 176.117 0.079 0.000 0.999 265 I CA -0.825 60.516 61.300 0.067 0.000 1.129 265 I CB 1.645 39.665 38.000 0.034 0.000 1.288 265 I HN 0.912 nan 8.210 nan 0.000 0.444 266 A N 8.258 131.147 122.820 0.114 0.000 2.271 266 A HA 0.787 5.107 4.320 0.000 0.000 0.317 266 A C -2.662 174.919 177.584 -0.007 0.000 1.245 266 A CA -1.599 50.465 52.037 0.046 0.000 0.857 266 A CB 0.455 19.477 19.000 0.037 0.000 1.175 266 A HN 0.352 nan 8.150 nan 0.000 0.512 267 P HA 0.391 nan 4.420 nan 0.000 0.278 267 P C -0.714 176.493 177.300 -0.154 0.000 1.238 267 P CA -0.326 62.739 63.100 -0.058 0.000 0.794 267 P CB 0.655 32.334 31.700 -0.035 0.000 0.955 268 L N 3.459 124.577 121.223 -0.174 0.000 2.375 268 L HA 0.588 4.928 4.340 0.000 0.000 0.271 268 L C 0.690 177.531 176.870 -0.049 0.000 1.107 268 L CA 0.375 55.068 54.840 -0.244 0.000 0.806 268 L CB 0.259 42.075 42.059 -0.405 0.000 1.146 268 L HN 0.393 nan 8.230 nan 0.000 0.447 269 R N 0.824 121.311 120.500 -0.021 0.000 2.687 269 R HA 0.587 4.927 4.340 0.000 0.000 0.265 269 R C -1.677 174.684 176.300 0.101 0.000 1.048 269 R CA -0.444 55.696 56.100 0.067 0.000 0.884 269 R CB 1.633 31.858 30.300 -0.126 0.000 1.258 269 R HN 0.616 nan 8.270 nan 0.000 0.469 270 S N 2.145 117.953 115.700 0.181 0.000 2.513 270 S HA 0.783 5.253 4.470 0.000 0.000 0.299 270 S C -1.713 173.021 174.600 0.223 0.000 1.087 270 S CA -0.446 57.864 58.200 0.183 0.000 1.012 270 S CB 1.306 64.654 63.200 0.248 0.000 1.044 270 S HN 0.430 nan 8.310 nan 0.000 0.485 271 F N 2.358 122.303 119.950 -0.009 0.000 2.652 271 F HA 0.566 5.093 4.527 0.000 0.000 0.320 271 F C -1.993 173.826 175.800 0.030 0.000 1.115 271 F CA -0.421 57.608 58.000 0.048 0.000 1.053 271 F CB 0.760 39.785 39.000 0.042 0.000 1.297 271 F HN 0.374 nan 8.300 nan 0.000 0.471 272 V N 6.292 125.963 119.914 -0.406 0.000 2.808 272 V HA 0.674 4.794 4.120 0.000 0.000 0.308 272 V C -1.327 174.594 176.094 -0.289 0.000 1.099 272 V CA -0.952 61.157 62.300 -0.318 0.000 0.920 272 V CB 1.851 33.325 31.823 -0.581 0.000 1.014 272 V HN 0.698 nan 8.190 nan 0.000 0.425 273 V N 3.614 123.450 119.914 -0.129 0.000 2.628 273 V HA 0.668 4.788 4.120 0.000 0.000 0.306 273 V C -0.686 175.480 176.094 0.119 0.000 1.045 273 V CA -0.094 62.188 62.300 -0.031 0.000 0.905 273 V CB 2.030 33.860 31.823 0.012 0.000 0.997 273 V HN 1.023 nan 8.190 nan 0.000 0.436 274 E N 7.757 128.073 120.200 0.192 0.000 2.260 274 E HA 0.443 4.793 4.350 0.000 0.000 0.266 274 E C -2.717 173.964 176.600 0.134 0.000 0.887 274 E CA -1.619 54.905 56.400 0.207 0.000 0.777 274 E CB 2.818 32.742 29.700 0.374 0.000 1.205 274 E HN 0.551 nan 8.360 nan 0.000 0.414 275 P HA 0.216 nan 4.420 nan 0.000 0.282 275 P C -0.136 177.232 177.300 0.112 0.000 1.287 275 P CA -0.490 62.675 63.100 0.108 0.000 0.792 275 P CB 1.011 32.773 31.700 0.103 0.000 1.163 276 M N -0.545 119.137 119.600 0.137 0.000 2.859 276 M HA 0.155 4.635 4.480 0.000 0.000 0.297 276 M C 0.363 176.808 176.300 0.241 0.000 1.268 276 M CA 0.312 55.724 55.300 0.186 0.000 1.003 276 M CB -0.341 32.383 32.600 0.208 0.000 1.308 276 M HN 0.322 nan 8.290 nan 0.000 0.502 277 Q N -1.417 118.472 119.800 0.147 0.000 2.633 277 Q HA 0.471 4.811 4.340 0.000 0.000 0.289 277 Q C -1.410 174.610 176.000 0.032 0.000 0.940 277 Q CA -1.121 54.702 55.803 0.032 0.000 0.785 277 Q CB 1.711 30.453 28.738 0.007 0.000 1.467 277 Q HN 0.263 nan 8.270 nan 0.000 0.401 278 H N -0.633 118.301 119.070 -0.227 0.000 3.240 278 H HA 0.460 5.016 4.556 0.000 0.000 0.329 278 H C 0.351 175.552 175.328 -0.212 0.000 1.024 278 H CA 1.067 57.018 56.048 -0.162 0.000 1.487 278 H CB 1.164 30.863 29.762 -0.105 0.000 1.909 278 H HN 1.113 nan 8.280 nan 0.000 0.465 279 G N 4.180 112.665 108.800 -0.524 0.000 2.646 279 G HA2 -0.388 3.572 3.960 0.000 0.000 0.324 279 G HA3 -0.388 3.572 3.960 0.000 0.000 0.324 279 G C 0.833 175.543 174.900 -0.316 0.000 1.195 279 G CA 0.601 45.461 45.100 -0.401 0.000 0.976 279 G HN 0.652 nan 8.290 nan 0.000 0.546 280 R N -0.183 120.187 120.500 -0.216 0.000 2.466 280 R HA 0.428 4.768 4.340 0.000 0.000 0.279 280 R C 0.177 176.405 176.300 -0.120 0.000 0.976 280 R CA -0.221 55.851 56.100 -0.047 0.000 1.081 280 R CB 0.184 30.532 30.300 0.081 0.000 1.215 280 R HN 0.351 nan 8.270 nan 0.000 0.546 281 L N 0.480 121.480 121.223 -0.372 0.000 2.307 281 L HA 0.505 4.845 4.340 0.000 0.000 0.284 281 L C -1.317 175.234 176.870 -0.531 0.000 1.023 281 L CA -0.371 54.332 54.840 -0.228 0.000 0.810 281 L CB 0.810 42.822 42.059 -0.078 0.000 1.231 281 L HN -0.158 nan 8.230 nan 0.000 0.423 282 F N 5.160 125.103 119.950 -0.012 0.000 2.529 282 F HA 0.539 5.066 4.527 0.000 0.000 0.320 282 F C -0.462 175.335 175.800 -0.005 0.000 1.118 282 F CA -0.686 57.272 58.000 -0.070 0.000 0.915 282 F CB 1.557 40.335 39.000 -0.370 0.000 1.161 282 F HN 0.221 nan 8.300 nan 0.000 0.445 283 L N 3.371 124.743 121.223 0.248 0.000 2.334 283 L HA 0.851 5.191 4.340 0.000 0.000 0.277 283 L C -0.036 176.980 176.870 0.244 0.000 1.075 283 L CA -0.698 54.255 54.840 0.188 0.000 0.804 283 L CB 1.330 43.475 42.059 0.143 0.000 1.174 283 L HN 0.795 nan 8.230 nan 0.000 0.438 284 A N 1.810 124.710 122.820 0.133 0.000 2.515 284 A HA 0.837 5.157 4.320 0.000 0.000 0.298 284 A C 0.056 177.641 177.584 0.001 0.000 1.059 284 A CA 0.137 52.250 52.037 0.128 0.000 0.698 284 A CB 1.558 20.648 19.000 0.150 0.000 1.289 284 A HN 0.985 nan 8.150 nan 0.000 0.404 285 G N 1.175 109.951 108.800 -0.040 0.000 2.539 285 G HA2 -0.216 3.744 3.960 0.000 0.000 0.256 285 G HA3 -0.216 3.744 3.960 0.000 0.000 0.256 285 G C 0.241 174.941 174.900 -0.333 0.000 1.233 285 G CA 0.754 45.796 45.100 -0.097 0.000 0.936 285 G HN 0.838 nan 8.290 nan 0.000 0.571 286 D N 1.043 121.359 120.400 -0.140 0.000 2.378 286 D HA 0.267 4.907 4.640 0.000 0.000 0.222 286 D C 2.484 178.764 176.300 -0.032 0.000 0.980 286 D CA 1.600 55.545 54.000 -0.091 0.000 0.907 286 D CB -0.464 40.336 40.800 -0.001 0.000 0.899 286 D HN 0.848 nan 8.370 nan 0.000 0.527 287 A N 0.041 122.823 122.820 -0.064 0.000 2.119 287 A HA 0.202 4.522 4.320 0.000 0.000 0.217 287 A C 2.048 179.643 177.584 0.019 0.000 1.153 287 A CA 1.484 53.504 52.037 -0.028 0.000 0.692 287 A CB 0.033 19.019 19.000 -0.023 0.000 0.799 287 A HN 0.222 nan 8.150 nan 0.000 0.458 288 A N -1.159 121.625 122.820 -0.060 0.000 2.127 288 A HA 0.487 4.807 4.320 0.000 0.000 0.204 288 A C 0.557 178.250 177.584 0.182 0.000 1.243 288 A CA 0.855 52.913 52.037 0.036 0.000 0.887 288 A CB 0.110 19.102 19.000 -0.013 0.000 0.933 288 A HN 0.795 nan 8.150 nan 0.000 0.479 289 H N -2.544 116.684 119.070 0.263 0.000 3.064 289 H HA 0.736 5.293 4.556 0.000 0.000 0.352 289 H C -1.480 173.936 175.328 0.146 0.000 1.260 289 H CA -1.283 54.913 56.048 0.248 0.000 1.160 289 H CB 0.548 30.305 29.762 -0.009 0.000 1.879 289 H HN -0.058 nan 8.280 nan 0.000 0.544 290 I N 2.259 122.996 120.570 0.279 0.000 2.582 290 I HA 0.510 4.680 4.170 0.000 0.000 0.292 290 I C -0.330 175.797 176.117 0.017 0.000 1.066 290 I CA -0.961 60.352 61.300 0.022 0.000 1.053 290 I CB 1.890 39.719 38.000 -0.284 0.000 1.241 290 I HN 0.757 nan 8.210 nan 0.000 0.421 291 V N 3.881 123.772 119.914 -0.038 0.000 2.876 291 V HA 0.735 4.856 4.120 0.000 0.000 0.312 291 V C -2.705 173.304 176.094 -0.142 0.000 1.085 291 V CA -2.100 60.169 62.300 -0.052 0.000 0.945 291 V CB 1.939 33.738 31.823 -0.040 0.000 1.017 291 V HN 0.557 nan 8.190 nan 0.000 0.428 292 P HA 0.248 nan 4.420 nan 0.000 0.268 292 P C -2.144 174.912 177.300 -0.406 0.000 1.205 292 P CA -1.208 61.663 63.100 -0.382 0.000 0.771 292 P CB 0.397 31.782 31.700 -0.525 0.000 0.858 293 P HA -0.135 nan 4.420 nan 0.000 0.228 293 P C 1.159 178.267 177.300 -0.319 0.000 1.151 293 P CA 1.162 63.893 63.100 -0.615 0.000 0.770 293 P CB -0.530 30.524 31.700 -1.077 0.000 0.786 294 T N -0.048 114.357 114.554 -0.248 0.000 2.653 294 T HA -0.156 4.195 4.350 0.000 0.000 0.268 294 T C 1.920 176.747 174.700 0.212 0.000 1.035 294 T CA 2.029 64.229 62.100 0.166 0.000 1.154 294 T CB -0.995 67.872 68.868 -0.003 0.000 0.862 294 T HN 0.287 nan 8.240 nan 0.000 0.441 295 G N -0.455 108.375 108.800 0.050 0.000 3.337 295 G HA2 0.455 4.415 3.960 0.000 0.000 0.246 295 G HA3 0.455 4.415 3.960 0.000 0.000 0.246 295 G C 0.794 175.774 174.900 0.134 0.000 1.131 295 G CA 0.292 45.459 45.100 0.112 0.000 0.773 295 G HN 0.758 nan 8.290 nan 0.000 0.544 296 A N 0.032 122.923 122.820 0.118 0.000 2.826 296 A HA -0.192 4.128 4.320 0.000 0.000 0.274 296 A C 1.826 179.428 177.584 0.029 0.000 1.443 296 A CA 1.628 53.709 52.037 0.073 0.000 0.833 296 A CB -1.431 17.616 19.000 0.078 0.000 1.023 296 A HN 0.301 nan 8.150 nan 0.000 0.600 297 K N -0.797 119.622 120.400 0.032 0.000 2.365 297 K HA 0.069 4.389 4.320 0.000 0.000 0.197 297 K C 2.165 178.775 176.600 0.016 0.000 1.042 297 K CA 1.135 57.437 56.287 0.025 0.000 0.987 297 K CB -0.794 31.733 32.500 0.045 0.000 0.779 297 K HN 0.691 nan 8.250 nan 0.000 0.484 298 G N 2.129 110.935 108.800 0.011 0.000 2.545 298 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 298 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 298 G C 1.476 176.412 174.900 0.060 0.000 1.218 298 G CA 0.934 46.053 45.100 0.032 0.000 0.787 298 G HN 0.284 nan 8.290 nan 0.000 0.571 299 L N 1.147 122.400 121.223 0.050 0.000 2.083 299 L HA 0.014 4.355 4.340 0.000 0.000 0.209 299 L C 2.250 179.162 176.870 0.071 0.000 1.083 299 L CA 1.838 56.715 54.840 0.061 0.000 0.752 299 L CB -0.678 41.416 42.059 0.058 0.000 0.899 299 L HN 0.156 nan 8.230 nan 0.000 0.433 300 N N -0.523 118.214 118.700 0.062 0.000 2.309 300 N HA -0.128 4.612 4.740 0.000 0.000 0.182 300 N C 1.864 177.404 175.510 0.050 0.000 1.018 300 N CA 1.426 54.516 53.050 0.067 0.000 0.876 300 N CB -0.109 38.409 38.487 0.052 0.000 0.972 300 N HN 0.418 nan 8.380 nan 0.000 0.434 301 L N 0.626 121.870 121.223 0.036 0.000 2.179 301 L HA 0.012 4.352 4.340 0.000 0.000 0.208 301 L C 2.480 179.409 176.870 0.099 0.000 1.096 301 L CA 0.416 55.257 54.840 0.001 0.000 0.779 301 L CB -0.364 41.641 42.059 -0.089 0.000 0.922 301 L HN 0.057 nan 8.230 nan 0.000 0.443 302 A N 0.492 123.399 122.820 0.144 0.000 1.873 302 A HA -0.273 4.047 4.320 0.000 0.000 0.218 302 A C 2.541 180.186 177.584 0.102 0.000 1.193 302 A CA 2.096 54.210 52.037 0.128 0.000 0.629 302 A CB -0.866 18.191 19.000 0.094 0.000 0.826 302 A HN 0.399 nan 8.150 nan 0.000 0.447 303 A N 0.258 123.136 122.820 0.097 0.000 1.865 303 A HA -0.165 4.155 4.320 0.000 0.000 0.217 303 A C 2.557 180.205 177.584 0.106 0.000 1.191 303 A CA 2.912 55.019 52.037 0.117 0.000 0.623 303 A CB -1.226 17.864 19.000 0.150 0.000 0.826 303 A HN 1.105 nan 8.150 nan 0.000 0.444 304 S N 0.358 116.056 115.700 -0.004 0.000 2.370 304 S HA -0.226 4.245 4.470 0.000 0.000 0.226 304 S C 1.500 176.029 174.600 -0.119 0.000 1.033 304 S CA 1.575 59.607 58.200 -0.280 0.000 1.011 304 S CB -0.693 62.155 63.200 -0.587 0.000 0.852 304 S HN 0.523 nan 8.310 nan 0.000 0.457 305 D N 1.713 122.111 120.400 -0.003 0.000 2.087 305 D HA -0.057 4.583 4.640 0.000 0.000 0.192 305 D C 2.175 178.592 176.300 0.195 0.000 0.993 305 D CA 1.271 55.336 54.000 0.108 0.000 0.828 305 D CB -0.919 39.999 40.800 0.198 0.000 0.968 305 D HN 0.294 nan 8.370 nan 0.000 0.448 306 V N 0.616 120.623 119.914 0.156 0.000 2.380 306 V HA -0.252 3.868 4.120 0.000 0.000 0.251 306 V C 2.569 178.770 176.094 0.179 0.000 1.063 306 V CA 1.967 64.353 62.300 0.144 0.000 1.055 306 V CB -0.490 31.395 31.823 0.103 0.000 0.657 306 V HN 0.202 nan 8.190 nan 0.000 0.455 307 S N -0.795 115.016 115.700 0.185 0.000 2.355 307 S HA -0.197 4.273 4.470 0.000 0.000 0.222 307 S C 2.096 176.828 174.600 0.220 0.000 1.031 307 S CA 2.201 60.554 58.200 0.255 0.000 0.993 307 S CB -0.317 63.073 63.200 0.318 0.000 0.859 307 S HN 0.713 nan 8.310 nan 0.000 0.453 308 T N 2.830 117.477 114.554 0.154 0.000 2.708 308 T HA -0.057 4.293 4.350 0.000 0.000 0.266 308 T C 1.701 176.497 174.700 0.160 0.000 1.037 308 T CA 1.380 63.562 62.100 0.137 0.000 1.146 308 T CB -0.531 68.397 68.868 0.099 0.000 0.865 308 T HN 0.271 nan 8.240 nan 0.000 0.435 309 L N 0.738 122.082 121.223 0.201 0.000 1.994 309 L HA -0.062 4.278 4.340 0.000 0.000 0.208 309 L C 2.207 179.043 176.870 -0.057 0.000 1.071 309 L CA 1.752 56.561 54.840 -0.051 0.000 0.745 309 L CB -1.189 40.776 42.059 -0.155 0.000 0.892 309 L HN 0.351 nan 8.230 nan 0.000 0.431 310 Y N 0.641 120.910 120.300 -0.051 0.000 2.151 310 Y HA -0.275 4.275 4.550 0.000 0.000 0.284 310 Y C 2.598 178.482 175.900 -0.026 0.000 1.166 310 Y CA 2.093 60.173 58.100 -0.034 0.000 1.163 310 Y CB -0.402 38.063 38.460 0.009 0.000 0.974 310 Y HN 0.193 nan 8.280 nan 0.000 0.511 311 R N -0.252 120.068 120.500 -0.300 0.000 2.148 311 R HA -0.009 4.331 4.340 0.000 0.000 0.223 311 R C 2.210 178.368 176.300 -0.237 0.000 1.088 311 R CA 1.263 57.135 56.100 -0.380 0.000 0.985 311 R CB -0.196 29.993 30.300 -0.185 0.000 0.880 311 R HN 0.399 nan 8.270 nan 0.000 0.451 312 L N 0.064 121.182 121.223 -0.175 0.000 2.209 312 L HA -0.037 4.303 4.340 0.000 0.000 0.207 312 L C 2.048 178.777 176.870 -0.236 0.000 1.094 312 L CA 0.642 55.378 54.840 -0.173 0.000 0.790 312 L CB -0.117 41.848 42.059 -0.156 0.000 0.932 312 L HN 0.182 nan 8.230 nan 0.000 0.447 313 L N -0.627 120.442 121.223 -0.256 0.000 2.156 313 L HA -0.172 4.168 4.340 0.000 0.000 0.208 313 L C 2.422 179.271 176.870 -0.035 0.000 1.095 313 L CA 0.790 55.510 54.840 -0.199 0.000 0.770 313 L CB -0.138 41.850 42.059 -0.119 0.000 0.914 313 L HN 0.280 nan 8.230 nan 0.000 0.439 314 L N -0.290 120.856 121.223 -0.128 0.000 1.988 314 L HA -0.247 4.093 4.340 0.000 0.000 0.207 314 L C 2.662 179.506 176.870 -0.044 0.000 1.071 314 L CA 1.553 56.340 54.840 -0.089 0.000 0.744 314 L CB -0.307 41.599 42.059 -0.255 0.000 0.893 314 L HN 0.213 nan 8.230 nan 0.000 0.433 315 K N -0.357 119.985 120.400 -0.097 0.000 2.074 315 K HA -0.243 4.077 4.320 0.000 0.000 0.209 315 K C 2.050 178.612 176.600 -0.064 0.000 1.048 315 K CA 1.669 57.913 56.287 -0.072 0.000 0.926 315 K CB -0.261 32.190 32.500 -0.082 0.000 0.713 315 K HN 0.360 nan 8.250 nan 0.000 0.444 316 A N 0.378 123.130 122.820 -0.113 0.000 1.902 316 A HA -0.167 4.153 4.320 0.000 0.000 0.217 316 A C 1.877 179.368 177.584 -0.155 0.000 1.181 316 A CA 1.308 53.247 52.037 -0.164 0.000 0.623 316 A CB -0.570 18.253 19.000 -0.296 0.000 0.818 316 A HN 0.232 nan 8.150 nan 0.000 0.443 317 Y N 0.024 120.318 120.300 -0.010 0.000 2.134 317 Y HA -0.109 4.442 4.550 0.000 0.000 0.283 317 Y C 2.780 178.683 175.900 0.006 0.000 1.108 317 Y CA 1.896 60.008 58.100 0.019 0.000 1.096 317 Y CB -0.504 37.969 38.460 0.022 0.000 1.005 317 Y HN 0.440 nan 8.280 nan 0.000 0.487 318 R N 0.435 121.032 120.500 0.162 0.000 2.090 318 R HA -0.059 4.281 4.340 0.000 0.000 0.228 318 R C 1.230 177.557 176.300 0.044 0.000 1.110 318 R CA 1.929 58.080 56.100 0.084 0.000 0.973 318 R CB -0.504 29.826 30.300 0.050 0.000 0.869 318 R HN 0.329 nan 8.270 nan 0.000 0.440 319 E N 0.159 120.373 120.200 0.022 0.000 2.474 319 E HA 0.128 4.479 4.350 0.000 0.000 0.195 319 E C 0.347 176.947 176.600 0.000 0.000 1.039 319 E CA 0.214 56.616 56.400 0.005 0.000 0.881 319 E CB 0.786 30.480 29.700 -0.010 0.000 0.970 319 E HN 0.652 nan 8.360 nan 0.000 0.486 320 G N 2.629 111.431 108.800 0.003 0.000 2.233 320 G HA2 -0.351 3.609 3.960 0.000 0.000 0.270 320 G HA3 -0.351 3.609 3.960 0.000 0.000 0.270 320 G C 0.291 175.178 174.900 -0.022 0.000 1.011 320 G CA 0.136 45.231 45.100 -0.008 0.000 0.762 320 G HN 0.200 nan 8.290 nan 0.000 0.511 321 R N 0.360 120.840 120.500 -0.034 0.000 3.436 321 R HA 0.349 4.689 4.340 0.000 0.000 0.247 321 R C 1.743 178.012 176.300 -0.050 0.000 1.434 321 R CA 0.231 56.311 56.100 -0.034 0.000 1.543 321 R CB 0.405 30.687 30.300 -0.031 0.000 1.289 321 R HN 0.244 nan 8.270 nan 0.000 0.664 322 G N 1.085 109.861 108.800 -0.041 0.000 2.625 322 G HA2 -0.215 3.745 3.960 0.000 0.000 0.214 322 G HA3 -0.215 3.745 3.960 0.000 0.000 0.214 322 G C 0.869 175.767 174.900 -0.004 0.000 1.132 322 G CA 0.233 45.313 45.100 -0.033 0.000 0.782 322 G HN 0.415 nan 8.290 nan 0.000 0.538 323 E N 0.327 120.526 120.200 -0.001 0.000 2.285 323 E HA 0.076 4.426 4.350 0.000 0.000 0.194 323 E C 2.201 178.809 176.600 0.014 0.000 0.997 323 E CA 0.073 56.483 56.400 0.015 0.000 0.845 323 E CB -0.185 29.521 29.700 0.012 0.000 0.782 323 E HN 0.390 nan 8.360 nan 0.000 0.491 324 L N 0.346 121.563 121.223 -0.010 0.000 2.275 324 L HA -0.109 4.231 4.340 0.000 0.000 0.215 324 L C 1.895 178.766 176.870 0.001 0.000 1.119 324 L CA 0.692 55.526 54.840 -0.011 0.000 0.790 324 L CB -0.309 41.728 42.059 -0.037 0.000 0.919 324 L HN 0.200 nan 8.230 nan 0.000 0.443 325 L N -0.670 120.542 121.223 -0.018 0.000 2.362 325 L HA -0.132 4.208 4.340 0.000 0.000 0.219 325 L C 2.480 179.463 176.870 0.189 0.000 1.134 325 L CA 0.523 55.365 54.840 0.004 0.000 0.807 325 L CB -0.383 41.612 42.059 -0.106 0.000 0.927 325 L HN 0.220 nan 8.230 nan 0.000 0.447 326 E N 0.922 121.205 120.200 0.139 0.000 2.274 326 E HA -0.153 4.197 4.350 0.000 0.000 0.194 326 E C 1.842 178.528 176.600 0.144 0.000 0.996 326 E CA 0.628 57.115 56.400 0.146 0.000 0.840 326 E CB 0.145 29.899 29.700 0.089 0.000 0.772 326 E HN 0.572 nan 8.360 nan 0.000 0.491 327 R N -0.484 120.090 120.500 0.123 0.000 2.359 327 R HA 0.013 4.353 4.340 0.000 0.000 0.231 327 R C 1.772 178.140 176.300 0.113 0.000 0.913 327 R CA -0.150 56.007 56.100 0.094 0.000 1.075 327 R CB -0.602 29.729 30.300 0.051 0.000 1.087 327 R HN 0.045 nan 8.270 nan 0.000 0.515 328 Y N 2.307 122.644 120.300 0.062 0.000 2.053 328 Y HA -0.264 4.287 4.550 0.000 0.000 0.277 328 Y C 2.119 178.062 175.900 0.072 0.000 1.159 328 Y CA 2.327 60.463 58.100 0.061 0.000 1.125 328 Y CB -0.353 38.176 38.460 0.116 0.000 0.969 328 Y HN 0.074 nan 8.280 nan 0.000 0.492 329 S N 0.510 116.181 115.700 -0.049 0.000 2.359 329 S HA -0.244 4.226 4.470 0.000 0.000 0.224 329 S C 2.290 176.824 174.600 -0.111 0.000 1.035 329 S CA 1.244 59.364 58.200 -0.132 0.000 1.018 329 S CB -1.011 62.219 63.200 0.050 0.000 0.876 329 S HN 0.685 nan 8.310 nan 0.000 0.448 330 A N 1.378 124.175 122.820 -0.037 0.000 1.908 330 A HA -0.111 4.209 4.320 0.000 0.000 0.218 330 A C 2.088 179.638 177.584 -0.056 0.000 1.181 330 A CA 1.443 53.466 52.037 -0.024 0.000 0.627 330 A CB -0.752 18.249 19.000 0.002 0.000 0.818 330 A HN 0.501 nan 8.150 nan 0.000 0.445 331 I N -0.889 119.630 120.570 -0.085 0.000 2.202 331 I HA -0.294 3.876 4.170 0.000 0.000 0.242 331 I C 2.524 178.552 176.117 -0.150 0.000 1.091 331 I CA 1.184 62.426 61.300 -0.096 0.000 1.368 331 I CB -0.468 37.486 38.000 -0.077 0.000 1.058 331 I HN 0.381 nan 8.210 nan 0.000 0.410 332 C N 0.616 119.763 119.300 -0.255 0.000 2.446 332 C HA -0.094 4.366 4.460 0.000 0.000 0.277 332 C C 2.724 177.596 174.990 -0.197 0.000 1.275 332 C CA 0.433 59.288 59.018 -0.272 0.000 1.727 332 C CB -0.942 26.541 27.740 -0.429 0.000 2.010 332 C HN 0.446 nan 8.230 nan 0.000 0.486 333 L N 0.241 121.376 121.223 -0.146 0.000 2.131 333 L HA -0.163 4.177 4.340 0.000 0.000 0.210 333 L C 2.824 179.698 176.870 0.006 0.000 1.092 333 L CA 1.363 56.157 54.840 -0.077 0.000 0.759 333 L CB -0.552 41.520 42.059 0.021 0.000 0.903 333 L HN 0.358 nan 8.230 nan 0.000 0.435 334 R N -0.396 120.099 120.500 -0.008 0.000 2.073 334 R HA -0.182 4.158 4.340 0.000 0.000 0.234 334 R C 2.456 178.752 176.300 -0.006 0.000 1.134 334 R CA 1.583 57.693 56.100 0.017 0.000 0.952 334 R CB -0.255 30.037 30.300 -0.013 0.000 0.850 334 R HN 0.236 nan 8.270 nan 0.000 0.433 335 R N 0.792 121.247 120.500 -0.076 0.000 2.075 335 R HA -0.071 4.269 4.340 0.000 0.000 0.232 335 R C 2.193 178.411 176.300 -0.137 0.000 1.126 335 R CA 1.307 57.344 56.100 -0.105 0.000 0.963 335 R CB -0.232 29.967 30.300 -0.167 0.000 0.858 335 R HN 0.154 nan 8.270 nan 0.000 0.435 336 I N -0.570 119.864 120.570 -0.227 0.000 2.151 336 I HA -0.337 3.833 4.170 0.000 0.000 0.243 336 I C 1.873 177.778 176.117 -0.352 0.000 1.080 336 I CA 1.725 62.788 61.300 -0.395 0.000 1.339 336 I CB -0.339 37.327 38.000 -0.555 0.000 1.039 336 I HN 0.359 nan 8.210 nan 0.000 0.409 337 W N 0.902 122.109 121.300 -0.155 0.000 2.388 337 W HA -0.182 4.478 4.660 0.000 0.000 0.294 337 W C 2.623 179.095 176.519 -0.079 0.000 1.212 337 W CA 0.542 57.803 57.345 -0.139 0.000 1.271 337 W CB -0.096 29.262 29.460 -0.171 0.000 1.126 337 W HN -0.082 nan 8.180 nan 0.000 0.535 338 K N 0.378 120.871 120.400 0.155 0.000 2.026 338 K HA -0.114 4.206 4.320 0.000 0.000 0.208 338 K C 2.159 178.836 176.600 0.128 0.000 1.048 338 K CA 1.766 58.121 56.287 0.113 0.000 0.929 338 K CB -0.934 31.593 32.500 0.045 0.000 0.713 338 K HN 0.046 nan 8.250 nan 0.000 0.439 339 A N 1.099 123.953 122.820 0.056 0.000 1.902 339 A HA -0.190 4.130 4.320 0.000 0.000 0.217 339 A C 1.937 179.603 177.584 0.137 0.000 1.181 339 A CA 1.649 53.734 52.037 0.080 0.000 0.623 339 A CB -0.416 18.562 19.000 -0.037 0.000 0.818 339 A HN 0.244 nan 8.150 nan 0.000 0.443 340 E N -0.512 119.723 120.200 0.058 0.000 2.077 340 E HA -0.201 4.149 4.350 0.000 0.000 0.193 340 E C 2.215 178.985 176.600 0.283 0.000 0.989 340 E CA 1.042 57.499 56.400 0.095 0.000 0.800 340 E CB -0.336 29.328 29.700 -0.058 0.000 0.746 340 E HN 0.643 nan 8.360 nan 0.000 0.452 341 R N -0.038 120.652 120.500 0.318 0.000 2.092 341 R HA -0.137 4.203 4.340 0.000 0.000 0.231 341 R C 2.284 178.934 176.300 0.583 0.000 1.119 341 R CA 1.009 57.351 56.100 0.402 0.000 0.970 341 R CB -0.314 30.149 30.300 0.272 0.000 0.864 341 R HN 0.126 nan 8.270 nan 0.000 0.440 342 F N 1.168 121.288 119.950 0.283 0.000 2.163 342 F HA -0.060 4.468 4.527 0.000 0.000 0.297 342 F C 2.175 178.148 175.800 0.287 0.000 1.094 342 F CA 1.579 59.733 58.000 0.257 0.000 1.290 342 F CB -0.313 38.766 39.000 0.133 0.000 1.017 342 F HN -0.062 nan 8.300 nan 0.000 0.483 343 S N -0.143 115.644 115.700 0.146 0.000 2.382 343 S HA -0.247 4.223 4.470 0.000 0.000 0.228 343 S C 1.612 176.222 174.600 0.016 0.000 1.027 343 S CA 1.341 59.528 58.200 -0.022 0.000 0.991 343 S CB -1.049 62.178 63.200 0.045 0.000 0.823 343 S HN 0.755 nan 8.310 nan 0.000 0.469 344 W N 1.114 122.437 121.300 0.038 0.000 2.381 344 W HA -0.113 4.547 4.660 0.000 0.000 0.301 344 W C 1.973 178.548 176.519 0.093 0.000 1.205 344 W CA 0.972 58.386 57.345 0.114 0.000 1.285 344 W CB -0.660 28.920 29.460 0.199 0.000 1.133 344 W HN 0.362 nan 8.180 nan 0.000 0.521 345 W N 1.200 122.264 121.300 -0.393 0.000 2.354 345 W HA -0.262 4.398 4.660 0.000 0.000 0.315 345 W C 2.384 178.571 176.519 -0.553 0.000 1.206 345 W CA 2.884 59.797 57.345 -0.720 0.000 1.290 345 W CB -0.815 28.451 29.460 -0.324 0.000 1.152 345 W HN -0.199 nan 8.180 nan 0.000 0.489 346 M N 0.240 119.588 119.600 -0.421 0.000 2.082 346 M HA -0.239 4.242 4.480 0.000 0.000 0.258 346 M C 1.844 177.858 176.300 -0.477 0.000 1.069 346 M CA 2.494 57.456 55.300 -0.564 0.000 1.102 346 M CB -1.966 30.330 32.600 -0.506 0.000 1.336 346 M HN 0.022 nan 8.290 nan 0.000 0.404 347 T N 0.633 114.986 114.554 -0.335 0.000 2.788 347 T HA -0.097 4.253 4.350 0.000 0.000 0.268 347 T C 1.899 176.597 174.700 -0.004 0.000 1.044 347 T CA 1.945 63.956 62.100 -0.149 0.000 1.139 347 T CB -0.351 68.319 68.868 -0.331 0.000 0.867 347 T HN 0.621 nan 8.240 nan 0.000 0.454 348 S N 1.500 117.043 115.700 -0.262 0.000 2.461 348 S HA -0.033 4.437 4.470 0.000 0.000 0.228 348 S C 2.176 176.628 174.600 -0.247 0.000 1.005 348 S CA 0.810 58.912 58.200 -0.164 0.000 0.942 348 S CB -0.594 62.254 63.200 -0.587 0.000 0.776 348 S HN 0.492 nan 8.310 nan 0.000 0.514 349 V N -1.239 118.345 119.914 -0.550 0.000 3.174 349 V HA 0.359 4.479 4.120 0.000 0.000 0.254 349 V C 1.947 177.847 176.094 -0.322 0.000 1.120 349 V CA 0.500 62.478 62.300 -0.537 0.000 1.114 349 V CB -0.795 30.455 31.823 -0.955 0.000 0.756 349 V HN 0.455 nan 8.190 nan 0.000 0.467 350 L N -0.799 120.250 121.223 -0.289 0.000 2.463 350 L HA 0.362 4.703 4.340 0.000 0.000 0.219 350 L C 0.785 177.492 176.870 -0.271 0.000 1.088 350 L CA 0.183 54.894 54.840 -0.214 0.000 0.849 350 L CB -0.208 41.714 42.059 -0.229 0.000 1.012 350 L HN 0.364 nan 8.230 nan 0.000 0.468 351 H N 0.147 119.096 119.070 -0.203 0.000 2.481 351 H HA 0.331 4.888 4.556 0.000 0.000 0.339 351 H C 0.042 175.224 175.328 -0.242 0.000 1.131 351 H CA -0.683 55.132 56.048 -0.388 0.000 1.301 351 H CB 0.882 30.119 29.762 -0.876 0.000 1.476 351 H HN -0.032 nan 8.280 nan 0.000 0.529 352 R N 2.248 122.638 120.500 -0.185 0.000 2.202 352 R HA 0.287 4.627 4.340 0.000 0.000 0.334 352 R C -1.642 174.631 176.300 -0.045 0.000 1.036 352 R CA -0.304 55.784 56.100 -0.021 0.000 0.878 352 R CB -0.146 30.148 30.300 -0.010 0.000 1.067 352 R HN 0.259 nan 8.270 nan 0.000 0.457 353 F N 4.682 124.706 119.950 0.124 0.000 2.384 353 F HA 0.415 4.942 4.527 0.000 0.000 0.338 353 F C -1.429 174.470 175.800 0.164 0.000 1.103 353 F CA -2.195 55.939 58.000 0.224 0.000 1.157 353 F CB 1.074 40.205 39.000 0.219 0.000 1.167 353 F HN 0.548 nan 8.300 nan 0.000 0.529 354 P HA 0.133 nan 4.420 nan 0.000 0.279 354 P C -1.088 176.336 177.300 0.207 0.000 1.239 354 P CA -0.172 63.059 63.100 0.218 0.000 0.789 354 P CB 1.008 32.822 31.700 0.190 0.000 0.933 355 D N -0.357 120.134 120.400 0.152 0.000 2.872 355 D HA -0.091 4.549 4.640 0.000 0.000 0.248 355 D C -0.730 175.646 176.300 0.127 0.000 1.104 355 D CA 1.051 55.125 54.000 0.123 0.000 0.784 355 D CB -2.092 38.773 40.800 0.109 0.000 1.036 355 D HN 0.328 nan 8.370 nan 0.000 0.426 356 T N 1.284 115.914 114.554 0.126 0.000 2.809 356 T HA 0.350 4.700 4.350 0.000 0.000 0.284 356 T C 0.128 174.885 174.700 0.095 0.000 0.992 356 T CA -0.966 61.202 62.100 0.113 0.000 0.957 356 T CB 1.650 70.599 68.868 0.135 0.000 0.942 356 T HN 0.158 nan 8.240 nan 0.000 0.439 357 D N 2.286 122.743 120.400 0.094 0.000 2.384 357 D HA 0.290 4.930 4.640 0.000 0.000 0.244 357 D C 1.514 177.877 176.300 0.105 0.000 1.251 357 D CA -0.548 53.510 54.000 0.097 0.000 0.961 357 D CB 0.398 41.261 40.800 0.105 0.000 1.116 357 D HN 0.421 nan 8.370 nan 0.000 0.484 358 A N 0.012 122.896 122.820 0.107 0.000 1.908 358 A HA -0.182 4.138 4.320 0.000 0.000 0.218 358 A C 1.954 179.617 177.584 0.131 0.000 1.181 358 A CA 1.367 53.466 52.037 0.104 0.000 0.627 358 A CB -1.104 17.955 19.000 0.098 0.000 0.818 358 A HN 0.570 nan 8.150 nan 0.000 0.445 359 F N 2.132 122.098 119.950 0.026 0.000 2.095 359 F HA -0.212 4.315 4.527 0.000 0.000 0.298 359 F C 2.696 178.512 175.800 0.025 0.000 1.104 359 F CA 2.029 60.044 58.000 0.025 0.000 1.232 359 F CB -0.355 38.658 39.000 0.022 0.000 0.987 359 F HN 0.304 nan 8.300 nan 0.000 0.475 360 S N -0.318 115.395 115.700 0.022 0.000 2.423 360 S HA -0.169 4.301 4.470 0.000 0.000 0.231 360 S C 1.818 176.362 174.600 -0.093 0.000 1.014 360 S CA 0.787 58.938 58.200 -0.082 0.000 0.965 360 S CB -0.581 62.626 63.200 0.012 0.000 0.785 360 S HN 0.525 nan 8.310 nan 0.000 0.495 361 Q N 1.089 120.867 119.800 -0.036 0.000 2.016 361 Q HA 0.024 4.364 4.340 0.000 0.000 0.200 361 Q C 2.344 178.310 176.000 -0.057 0.000 0.978 361 Q CA 0.897 56.689 55.803 -0.018 0.000 0.833 361 Q CB -0.293 28.455 28.738 0.016 0.000 0.895 361 Q HN 0.435 nan 8.270 nan 0.000 0.427 362 R N 0.493 120.939 120.500 -0.090 0.000 2.120 362 R HA -0.052 4.288 4.340 0.000 0.000 0.234 362 R C 2.154 178.354 176.300 -0.168 0.000 1.123 362 R CA 0.723 56.759 56.100 -0.106 0.000 0.975 362 R CB -0.315 29.925 30.300 -0.101 0.000 0.866 362 R HN 0.285 nan 8.270 nan 0.000 0.446 363 I N 0.875 121.270 120.570 -0.292 0.000 2.439 363 I HA -0.207 3.963 4.170 0.000 0.000 0.251 363 I C 2.520 178.559 176.117 -0.130 0.000 1.139 363 I CA 1.031 62.172 61.300 -0.265 0.000 1.438 363 I CB -0.959 36.807 38.000 -0.390 0.000 1.085 363 I HN 0.260 nan 8.210 nan 0.000 0.427 364 Q N 0.756 120.485 119.800 -0.119 0.000 2.079 364 Q HA -0.248 4.092 4.340 0.000 0.000 0.200 364 Q C 2.242 178.190 176.000 -0.085 0.000 0.974 364 Q CA 1.586 57.325 55.803 -0.107 0.000 0.840 364 Q CB -0.035 28.654 28.738 -0.082 0.000 0.898 364 Q HN 0.502 nan 8.270 nan 0.000 0.430 365 Q N -0.599 119.176 119.800 -0.042 0.000 2.079 365 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 365 Q C 1.649 177.660 176.000 0.019 0.000 0.974 365 Q CA 1.853 57.664 55.803 0.014 0.000 0.840 365 Q CB 0.143 28.918 28.738 0.060 0.000 0.898 365 Q HN 0.408 nan 8.270 nan 0.000 0.430 366 T N 0.921 115.485 114.554 0.016 0.000 2.951 366 T HA -0.068 4.282 4.350 0.000 0.000 0.268 366 T C 1.383 176.150 174.700 0.112 0.000 1.073 366 T CA 0.717 62.852 62.100 0.057 0.000 1.134 366 T CB -0.013 68.869 68.868 0.023 0.000 0.884 366 T HN 0.285 nan 8.240 nan 0.000 0.479 367 E N 1.090 121.351 120.200 0.103 0.000 2.077 367 E HA -0.046 4.304 4.350 0.000 0.000 0.193 367 E C 2.258 179.034 176.600 0.293 0.000 0.989 367 E CA 0.822 57.389 56.400 0.279 0.000 0.800 367 E CB -0.272 29.519 29.700 0.151 0.000 0.746 367 E HN 0.459 nan 8.360 nan 0.000 0.452 368 L N 0.764 121.967 121.223 -0.033 0.000 1.994 368 L HA -0.196 4.144 4.340 0.000 0.000 0.208 368 L C 2.462 179.184 176.870 -0.248 0.000 1.071 368 L CA 1.300 55.959 54.840 -0.303 0.000 0.745 368 L CB -0.437 41.126 42.059 -0.826 0.000 0.892 368 L HN 0.113 nan 8.230 nan 0.000 0.431 369 E N -0.890 119.238 120.200 -0.120 0.000 2.130 369 E HA -0.295 4.056 4.350 0.000 0.000 0.196 369 E C 1.961 178.635 176.600 0.122 0.000 0.998 369 E CA 1.791 58.255 56.400 0.107 0.000 0.806 369 E CB -0.175 29.647 29.700 0.204 0.000 0.738 369 E HN 0.440 nan 8.360 nan 0.000 0.459 370 Y N -0.069 120.254 120.300 0.038 0.000 2.153 370 Y HA -0.235 4.315 4.550 0.000 0.000 0.289 370 Y C 1.845 177.702 175.900 -0.071 0.000 1.127 370 Y CA 1.480 59.559 58.100 -0.035 0.000 1.131 370 Y CB -0.543 37.853 38.460 -0.107 0.000 0.995 370 Y HN -0.003 nan 8.280 nan 0.000 0.505 371 Y N 0.237 120.495 120.300 -0.070 0.000 2.224 371 Y HA -0.207 4.343 4.550 0.000 0.000 0.289 371 Y C 2.183 178.000 175.900 -0.137 0.000 1.146 371 Y CA 1.730 59.747 58.100 -0.138 0.000 1.182 371 Y CB -0.442 38.112 38.460 0.156 0.000 0.983 371 Y HN 0.121 nan 8.280 nan 0.000 0.524 372 L N -1.324 119.934 121.223 0.059 0.000 2.599 372 L HA 0.072 4.412 4.340 0.000 0.000 0.230 372 L C 2.014 178.892 176.870 0.014 0.000 1.141 372 L CA 0.755 55.621 54.840 0.043 0.000 0.877 372 L CB -0.310 41.784 42.059 0.059 0.000 1.009 372 L HN 0.262 nan 8.230 nan 0.000 0.447 373 G N -1.688 107.071 108.800 -0.068 0.000 2.833 373 G HA2 -0.011 3.949 3.960 0.000 0.000 0.214 373 G HA3 -0.011 3.949 3.960 0.000 0.000 0.214 373 G C 0.432 175.244 174.900 -0.146 0.000 1.075 373 G CA 0.068 45.130 45.100 -0.062 0.000 0.799 373 G HN 0.170 nan 8.290 nan 0.000 0.541 374 S N 0.092 115.603 115.700 -0.316 0.000 2.489 374 S HA 0.354 4.824 4.470 0.000 0.000 0.291 374 S C 1.063 175.535 174.600 -0.213 0.000 1.151 374 S CA -0.435 57.565 58.200 -0.334 0.000 1.082 374 S CB 1.485 64.257 63.200 -0.714 0.000 1.019 374 S HN 0.103 nan 8.310 nan 0.000 0.492 375 E N 3.360 123.487 120.200 -0.122 0.000 2.110 375 E HA -0.109 4.241 4.350 0.000 0.000 0.193 375 E C 2.150 178.706 176.600 -0.073 0.000 0.988 375 E CA 1.457 57.813 56.400 -0.073 0.000 0.804 375 E CB -0.523 29.152 29.700 -0.042 0.000 0.745 375 E HN 0.777 nan 8.360 nan 0.000 0.458 376 A N 0.878 123.646 122.820 -0.087 0.000 1.898 376 A HA -0.055 4.265 4.320 0.000 0.000 0.216 376 A C 2.465 180.006 177.584 -0.071 0.000 1.181 376 A CA 1.819 53.821 52.037 -0.057 0.000 0.620 376 A CB -0.933 18.050 19.000 -0.029 0.000 0.819 376 A HN 0.332 nan 8.150 nan 0.000 0.442 377 G N -0.095 108.587 108.800 -0.196 0.000 2.404 377 G HA2 -0.151 3.809 3.960 0.000 0.000 0.215 377 G HA3 -0.151 3.809 3.960 0.000 0.000 0.215 377 G C 1.530 176.458 174.900 0.047 0.000 1.174 377 G CA 0.983 45.992 45.100 -0.151 0.000 0.780 377 G HN 0.424 nan 8.290 nan 0.000 0.537 378 L N 0.749 121.960 121.223 -0.020 0.000 2.127 378 L HA -0.089 4.251 4.340 0.000 0.000 0.211 378 L C 3.360 180.242 176.870 0.020 0.000 1.089 378 L CA 0.923 55.774 54.840 0.019 0.000 0.757 378 L CB -0.333 41.723 42.059 -0.005 0.000 0.899 378 L HN 0.318 nan 8.230 nan 0.000 0.434 379 A N 0.145 122.967 122.820 0.003 0.000 1.930 379 A HA -0.196 4.124 4.320 0.000 0.000 0.217 379 A C 2.451 180.031 177.584 -0.007 0.000 1.175 379 A CA 2.043 54.080 52.037 -0.001 0.000 0.627 379 A CB -0.868 18.128 19.000 -0.007 0.000 0.815 379 A HN 0.520 nan 8.150 nan 0.000 0.443 380 T N -1.637 112.920 114.554 0.006 0.000 2.867 380 T HA -0.028 4.322 4.350 0.000 0.000 0.268 380 T C 1.797 176.450 174.700 -0.078 0.000 1.057 380 T CA 1.363 63.444 62.100 -0.031 0.000 1.136 380 T CB -0.515 68.356 68.868 0.006 0.000 0.874 380 T HN 0.363 nan 8.240 nan 0.000 0.466 381 I N 1.756 122.320 120.570 -0.011 0.000 2.162 381 I HA 0.010 4.180 4.170 0.000 0.000 0.238 381 I C 3.261 179.406 176.117 0.047 0.000 1.076 381 I CA 1.019 62.369 61.300 0.083 0.000 1.353 381 I CB -0.757 37.330 38.000 0.145 0.000 1.063 381 I HN 0.312 nan 8.210 nan 0.000 0.408 382 A N 1.602 124.441 122.820 0.032 0.000 1.873 382 A HA -0.287 4.033 4.320 0.000 0.000 0.218 382 A C 2.248 179.843 177.584 0.018 0.000 1.193 382 A CA 2.348 54.410 52.037 0.043 0.000 0.629 382 A CB -1.010 18.006 19.000 0.026 0.000 0.826 382 A HN 0.660 nan 8.150 nan 0.000 0.447 383 E N -0.758 119.420 120.200 -0.036 0.000 2.153 383 E HA -0.202 4.148 4.350 0.000 0.000 0.194 383 E C 1.686 178.203 176.600 -0.140 0.000 0.988 383 E CA 1.269 57.633 56.400 -0.060 0.000 0.811 383 E CB -0.409 29.259 29.700 -0.054 0.000 0.746 383 E HN 0.628 nan 8.360 nan 0.000 0.466 384 N N -0.216 118.310 118.700 -0.290 0.000 2.207 384 N HA -0.120 4.620 4.740 0.000 0.000 0.182 384 N C 1.663 176.816 175.510 -0.596 0.000 1.020 384 N CA 0.966 53.652 53.050 -0.607 0.000 0.858 384 N CB -0.249 37.510 38.487 -1.215 0.000 0.991 384 N HN 0.209 nan 8.380 nan 0.000 0.427 385 Y N 2.370 122.371 120.300 -0.499 0.000 2.097 385 Y HA -0.221 4.330 4.550 0.000 0.000 0.282 385 Y C 2.450 178.338 175.900 -0.020 0.000 1.152 385 Y CA 1.675 59.705 58.100 -0.117 0.000 1.136 385 Y CB -0.406 38.091 38.460 0.062 0.000 0.975 385 Y HN -0.090 nan 8.280 nan 0.000 0.498 386 V N -1.936 118.050 119.914 0.121 0.000 2.809 386 V HA 0.262 4.382 4.120 0.000 0.000 0.256 386 V C 0.886 176.982 176.094 0.004 0.000 1.080 386 V CA 0.819 63.170 62.300 0.085 0.000 1.102 386 V CB -1.195 30.687 31.823 0.098 0.000 0.705 386 V HN 0.721 nan 8.190 nan 0.000 0.475 387 G N 0.202 108.974 108.800 -0.047 0.000 3.367 387 G HA2 0.052 4.012 3.960 0.000 0.000 0.686 387 G HA3 0.052 4.012 3.960 0.000 0.000 0.686 387 G C -1.092 173.805 174.900 -0.004 0.000 1.146 387 G CA -0.437 44.647 45.100 -0.027 0.000 0.913 387 G HN 0.362 nan 8.290 nan 0.000 0.554 388 L N 4.186 125.398 121.223 -0.018 0.000 2.467 388 L HA 0.463 4.803 4.340 0.000 0.000 0.270 388 L C -0.779 176.137 176.870 0.078 0.000 1.205 388 L CA -1.468 53.373 54.840 0.002 0.000 0.828 388 L CB -0.086 41.959 42.059 -0.024 0.000 1.101 388 L HN 0.564 nan 8.230 nan 0.000 0.479 389 P HA -0.080 nan 4.420 nan 0.000 0.266 389 P C -1.066 176.365 177.300 0.218 0.000 1.193 389 P CA 0.016 63.188 63.100 0.120 0.000 0.770 389 P CB 0.149 31.885 31.700 0.061 0.000 0.836 390 Y N 1.100 121.396 120.300 -0.007 0.000 2.359 390 Y HA 0.112 4.662 4.550 0.000 0.000 0.330 390 Y C 1.559 177.457 175.900 -0.003 0.000 1.143 390 Y CA -0.446 57.652 58.100 -0.002 0.000 1.318 390 Y CB 0.355 38.821 38.460 0.009 0.000 1.234 390 Y HN 0.484 nan 8.280 nan 0.000 0.522 391 E N 0.000 120.260 120.200 0.101 0.000 2.725 391 E HA 0.000 4.350 4.350 0.000 0.000 0.291 391 E CA 0.000 56.433 56.400 0.055 0.000 0.976 391 E CB 0.000 29.708 29.700 0.013 0.000 0.812 391 E HN 0.000 nan 8.360 nan 0.000 0.440