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 2bew_1_B DATA FIRST_RESID 2 DATA SEQUENCE AHFTFQPXXX XXEYGQTQKM NLFQSVTSAL DNSLAKDPTA VIFGEDVAFG DATA SEQUENCE GVFRCTVGLR DKYGKDRVFN TPLCEQGIVG FGIGIAVTGA TAIAEIQFAD DATA SEQUENCE YIFPAFDQIV NEAAKYRYRS GDLFNCGSLT IRSPWGCVGH GALYHSQSPE DATA SEQUENCE AFFAHCPGIK VVIPRSPFQA KGLLLSCIED KNPCIFFEPK ILYRAAAEEV DATA SEQUENCE PIEPYNIPLS QAEVIQEGSD VTLVAWGTQV HVIREVASMA KEKLGVSCEV DATA SEQUENCE IDLRTIIPWD VDTICKSVIK TGRLLISHEA PLTGGFASEI SSTVQEECFL DATA SEQUENCE NLEAPISRVC GYDTPFPHIF EPFYIPDKWK CYDALRKMIN Y 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.570 177.584 -0.023 0.000 1.274 2 A CA 0.000 52.000 52.037 -0.061 0.000 0.836 2 A CB 0.000 18.792 19.000 -0.347 0.000 0.831 3 H N 0.394 119.535 119.070 0.119 0.000 2.539 3 H HA 0.386 4.942 4.556 -0.000 0.000 0.267 3 H C -0.100 175.342 175.328 0.191 0.000 0.982 3 H CA 0.980 57.113 56.048 0.143 0.000 1.146 3 H CB -0.136 29.727 29.762 0.168 0.000 1.382 3 H HN 0.852 nan 8.280 nan 0.000 0.577 4 F N -0.375 119.399 119.950 -0.293 0.000 2.643 4 F HA 0.668 5.195 4.527 -0.000 0.000 0.314 4 F C -1.361 174.378 175.800 -0.102 0.000 1.096 4 F CA -1.406 56.484 58.000 -0.182 0.000 0.953 4 F CB 1.657 40.499 39.000 -0.264 0.000 1.345 4 F HN -0.222 nan 8.300 nan 0.000 0.468 5 T N 2.868 117.359 114.554 -0.104 0.000 2.809 5 T HA 0.388 4.738 4.350 -0.000 0.000 0.284 5 T C -1.376 173.352 174.700 0.047 0.000 0.992 5 T CA -0.254 61.745 62.100 -0.168 0.000 0.957 5 T CB 0.782 69.584 68.868 -0.111 0.000 0.942 5 T HN 0.616 nan 8.240 nan 0.000 0.439 6 F N 3.435 123.314 119.950 -0.119 0.000 2.412 6 F HA 0.427 4.954 4.527 -0.000 0.000 0.348 6 F C 0.243 175.979 175.800 -0.105 0.000 1.102 6 F CA -0.206 57.664 58.000 -0.217 0.000 1.196 6 F CB 0.625 39.531 39.000 -0.157 0.000 1.144 6 F HN 0.446 nan 8.300 nan 0.000 0.541 7 Q N 7.070 126.331 119.800 -0.898 0.000 2.337 7 Q HA 0.388 4.728 4.340 -0.000 0.000 0.270 7 Q C -2.340 173.084 176.000 -0.960 0.000 1.043 7 Q CA -2.047 53.361 55.803 -0.658 0.000 0.794 7 Q CB 1.997 30.561 28.738 -0.290 0.000 1.281 7 Q HN 0.470 nan 8.270 nan 0.000 0.446 15 Y N 1.203 121.491 120.300 -0.021 0.000 2.682 15 Y HA 0.503 5.053 4.550 -0.000 0.000 0.251 15 Y C 1.026 176.921 175.900 -0.009 0.000 1.172 15 Y CA 0.510 58.594 58.100 -0.026 0.000 1.186 15 Y CB 1.421 39.814 38.460 -0.112 0.000 1.216 15 Y HN 0.306 nan 8.280 nan 0.000 0.540 16 G N 0.357 109.231 108.800 0.122 0.000 2.615 16 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 16 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 16 G C -0.441 174.501 174.900 0.071 0.000 1.339 16 G CA -0.759 44.392 45.100 0.085 0.000 0.884 16 G HN 0.150 nan 8.290 nan 0.000 0.559 17 Q N 0.580 120.414 119.800 0.058 0.000 2.361 17 Q HA 0.449 4.789 4.340 -0.000 0.000 0.276 17 Q C 0.853 176.888 176.000 0.059 0.000 1.022 17 Q CA 1.045 56.878 55.803 0.049 0.000 0.898 17 Q CB 0.252 29.014 28.738 0.041 0.000 1.246 17 Q HN 1.018 nan 8.270 nan 0.000 0.410 18 T N 0.585 115.171 114.554 0.055 0.000 2.930 18 T HA 0.581 4.931 4.350 -0.000 0.000 0.290 18 T C -0.579 174.152 174.700 0.052 0.000 1.052 18 T CA -0.884 61.255 62.100 0.065 0.000 1.017 18 T CB 2.041 70.954 68.868 0.076 0.000 1.137 18 T HN 0.607 nan 8.240 nan 0.000 0.511 19 Q N 0.090 119.923 119.800 0.055 0.000 2.423 19 Q HA 0.413 4.753 4.340 -0.000 0.000 0.278 19 Q C -1.008 175.018 176.000 0.044 0.000 1.097 19 Q CA -1.013 54.813 55.803 0.040 0.000 0.809 19 Q CB 2.882 31.637 28.738 0.029 0.000 1.391 19 Q HN 0.609 nan 8.270 nan 0.000 0.428 20 K N 1.999 122.417 120.400 0.031 0.000 2.379 20 K HA 0.259 4.579 4.320 -0.000 0.000 0.284 20 K C -0.800 175.799 176.600 -0.001 0.000 1.044 20 K CA 0.646 56.950 56.287 0.028 0.000 0.974 20 K CB 0.438 32.951 32.500 0.021 0.000 0.962 20 K HN 0.473 nan 8.250 nan 0.000 0.474 21 M N 3.483 123.079 119.600 -0.006 0.000 2.457 21 M HA 0.188 4.668 4.480 -0.000 0.000 0.300 21 M C -0.423 175.811 176.300 -0.110 0.000 1.141 21 M CA -1.182 54.078 55.300 -0.067 0.000 0.901 21 M CB 2.031 34.609 32.600 -0.037 0.000 1.687 21 M HN 0.636 nan 8.290 nan 0.000 0.449 22 N N 1.368 119.930 118.700 -0.230 0.000 2.405 22 N HA 0.247 4.987 4.740 -0.000 0.000 0.269 22 N C 0.391 175.778 175.510 -0.204 0.000 1.249 22 N CA -0.727 52.174 53.050 -0.248 0.000 0.974 22 N CB 0.451 38.751 38.487 -0.312 0.000 1.204 22 N HN 0.703 nan 8.380 nan 0.000 0.565 23 L N -0.395 120.764 121.223 -0.107 0.000 1.989 23 L HA -0.055 4.285 4.340 -0.000 0.000 0.211 23 L C 2.049 179.016 176.870 0.162 0.000 1.071 23 L CA 1.746 56.611 54.840 0.042 0.000 0.749 23 L CB -1.150 40.949 42.059 0.065 0.000 0.890 23 L HN 0.703 nan 8.230 nan 0.000 0.431 24 F N -0.204 119.863 119.950 0.194 0.000 2.161 24 F HA -0.189 4.338 4.527 -0.000 0.000 0.300 24 F C 2.187 177.978 175.800 -0.014 0.000 1.089 24 F CA 1.636 59.646 58.000 0.016 0.000 1.282 24 F CB -1.401 37.439 39.000 -0.266 0.000 1.010 24 F HN 0.231 nan 8.300 nan 0.000 0.485 25 Q N 0.920 120.507 119.800 -0.355 0.000 2.119 25 Q HA -0.140 4.200 4.340 -0.000 0.000 0.201 25 Q C 2.553 178.523 176.000 -0.049 0.000 0.972 25 Q CA 1.961 57.648 55.803 -0.194 0.000 0.847 25 Q CB -0.343 28.181 28.738 -0.358 0.000 0.903 25 Q HN 0.689 nan 8.270 nan 0.000 0.433 26 S N -0.293 115.386 115.700 -0.036 0.000 2.399 26 S HA -0.106 4.364 4.470 -0.000 0.000 0.231 26 S C 2.038 176.639 174.600 0.001 0.000 1.022 26 S CA 1.070 59.270 58.200 -0.000 0.000 0.983 26 S CB -0.477 62.738 63.200 0.025 0.000 0.803 26 S HN 0.143 nan 8.310 nan 0.000 0.480 27 V N 2.245 122.191 119.914 0.054 0.000 2.307 27 V HA -0.139 3.981 4.120 -0.000 0.000 0.245 27 V C 2.892 178.986 176.094 0.000 0.000 1.045 27 V CA 2.231 64.558 62.300 0.044 0.000 1.024 27 V CB -1.459 30.449 31.823 0.141 0.000 0.651 27 V HN 0.602 nan 8.190 nan 0.000 0.449 28 T N -0.723 113.854 114.554 0.038 0.000 2.720 28 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 28 T C 2.127 176.825 174.700 -0.002 0.000 1.037 28 T CA 1.943 64.058 62.100 0.026 0.000 1.144 28 T CB -0.340 68.570 68.868 0.069 0.000 0.864 28 T HN 0.475 nan 8.240 nan 0.000 0.444 29 S N 0.786 116.481 115.700 -0.009 0.000 2.368 29 S HA -0.059 4.411 4.470 -0.000 0.000 0.225 29 S C 2.410 176.969 174.600 -0.069 0.000 1.030 29 S CA 1.256 59.443 58.200 -0.022 0.000 0.999 29 S CB -0.546 62.646 63.200 -0.014 0.000 0.844 29 S HN 0.534 nan 8.310 nan 0.000 0.459 30 A N 1.330 124.080 122.820 -0.117 0.000 1.902 30 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 30 A C 2.197 179.675 177.584 -0.176 0.000 1.181 30 A CA 1.454 53.375 52.037 -0.194 0.000 0.623 30 A CB -0.759 18.084 19.000 -0.262 0.000 0.818 30 A HN 0.576 nan 8.150 nan 0.000 0.443 31 L N -0.746 120.392 121.223 -0.140 0.000 2.056 31 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 31 L C 2.477 179.263 176.870 -0.140 0.000 1.078 31 L CA 1.480 56.233 54.840 -0.146 0.000 0.749 31 L CB -0.600 41.391 42.059 -0.112 0.000 0.901 31 L HN 0.400 nan 8.230 nan 0.000 0.433 32 D N 0.707 121.073 120.400 -0.058 0.000 2.092 32 D HA -0.217 4.423 4.640 -0.000 0.000 0.193 32 D C 1.781 178.060 176.300 -0.036 0.000 0.994 32 D CA 1.652 55.666 54.000 0.024 0.000 0.828 32 D CB -0.149 40.712 40.800 0.102 0.000 0.963 32 D HN 0.361 nan 8.370 nan 0.000 0.450 33 N N -0.463 118.203 118.700 -0.056 0.000 2.149 33 N HA -0.118 4.622 4.740 -0.000 0.000 0.188 33 N C 1.968 177.407 175.510 -0.119 0.000 1.019 33 N CA 1.127 54.135 53.050 -0.069 0.000 0.857 33 N CB 0.020 38.449 38.487 -0.097 0.000 0.997 33 N HN 0.044 nan 8.380 nan 0.000 0.426 34 S N 0.964 116.563 115.700 -0.168 0.000 2.355 34 S HA 0.012 4.482 4.470 -0.000 0.000 0.222 34 S C 1.924 176.391 174.600 -0.222 0.000 1.031 34 S CA 0.651 58.739 58.200 -0.186 0.000 0.993 34 S CB -0.142 62.937 63.200 -0.202 0.000 0.859 34 S HN 0.256 nan 8.310 nan 0.000 0.453 35 L N 1.096 122.109 121.223 -0.350 0.000 2.141 35 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 35 L C 2.722 179.324 176.870 -0.447 0.000 1.094 35 L CA 1.287 55.800 54.840 -0.545 0.000 0.763 35 L CB -1.121 40.244 42.059 -1.157 0.000 0.908 35 L HN 0.334 nan 8.230 nan 0.000 0.437 36 A N 1.160 123.822 122.820 -0.265 0.000 1.930 36 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 36 A C 2.250 179.832 177.584 -0.004 0.000 1.175 36 A CA 1.700 53.752 52.037 0.024 0.000 0.627 36 A CB -0.235 18.836 19.000 0.118 0.000 0.815 36 A HN 0.535 nan 8.150 nan 0.000 0.443 37 K N -1.456 118.912 120.400 -0.052 0.000 2.354 37 K HA 0.064 4.384 4.320 -0.000 0.000 0.194 37 K C -0.618 175.953 176.600 -0.048 0.000 1.038 37 K CA 0.515 56.779 56.287 -0.038 0.000 1.052 37 K CB 0.226 32.700 32.500 -0.044 0.000 0.861 37 K HN 0.174 nan 8.250 nan 0.000 0.535 38 D N 2.334 122.691 120.400 -0.072 0.000 2.446 38 D HA 0.196 4.835 4.640 -0.000 0.000 0.251 38 D C -1.891 174.373 176.300 -0.059 0.000 1.137 38 D CA -2.525 51.435 54.000 -0.066 0.000 0.890 38 D CB 1.900 42.649 40.800 -0.085 0.000 1.071 38 D HN -0.104 nan 8.370 nan 0.000 0.528 39 P HA -0.100 nan 4.420 nan 0.000 0.228 39 P C 1.145 178.440 177.300 -0.009 0.000 1.151 39 P CA 0.871 63.965 63.100 -0.010 0.000 0.770 39 P CB -0.014 31.689 31.700 0.005 0.000 0.786 40 T N -3.340 111.202 114.554 -0.019 0.000 3.088 40 T HA 0.253 4.603 4.350 -0.000 0.000 0.259 40 T C 1.013 175.711 174.700 -0.004 0.000 1.122 40 T CA 0.049 62.143 62.100 -0.011 0.000 1.095 40 T CB -0.606 68.251 68.868 -0.019 0.000 0.930 40 T HN 0.068 nan 8.240 nan 0.000 0.508 41 A N 1.937 124.740 122.820 -0.028 0.000 2.440 41 A HA 0.604 4.923 4.320 -0.000 0.000 0.251 41 A C 0.348 177.942 177.584 0.018 0.000 1.089 41 A CA -0.423 51.596 52.037 -0.030 0.000 0.779 41 A CB 0.133 19.075 19.000 -0.096 0.000 1.022 41 A HN 0.998 nan 8.150 nan 0.000 0.492 42 V N 0.392 120.362 119.914 0.094 0.000 3.040 42 V HA 0.841 4.961 4.120 -0.000 0.000 0.312 42 V C -0.537 175.640 176.094 0.137 0.000 1.115 42 V CA -0.922 61.501 62.300 0.204 0.000 0.998 42 V CB 1.749 33.838 31.823 0.445 0.000 1.042 42 V HN 0.691 nan 8.190 nan 0.000 0.433 43 I N 3.219 123.822 120.570 0.055 0.000 2.499 43 I HA 0.759 4.929 4.170 -0.000 0.000 0.288 43 I C -1.028 174.892 176.117 -0.327 0.000 1.048 43 I CA -0.304 60.877 61.300 -0.198 0.000 1.062 43 I CB 1.855 39.761 38.000 -0.157 0.000 1.238 43 I HN 0.870 nan 8.210 nan 0.000 0.426 44 F N 3.370 123.080 119.950 -0.400 0.000 2.668 44 F HA 0.993 5.520 4.527 -0.000 0.000 0.309 44 F C -0.091 175.547 175.800 -0.269 0.000 1.117 44 F CA -0.775 56.859 58.000 -0.611 0.000 0.951 44 F CB 1.597 39.980 39.000 -1.029 0.000 1.323 44 F HN 0.660 nan 8.300 nan 0.000 0.451 45 G N 0.525 109.285 108.800 -0.067 0.000 2.345 45 G HA2 0.282 4.241 3.960 -0.000 0.000 0.285 45 G HA3 0.282 4.241 3.960 -0.000 0.000 0.285 45 G C -2.123 172.788 174.900 0.018 0.000 1.297 45 G CA -1.158 43.937 45.100 -0.008 0.000 0.875 45 G HN 0.846 nan 8.290 nan 0.000 0.506 46 E N 1.297 121.521 120.200 0.040 0.000 2.299 46 E HA 0.367 4.716 4.350 -0.000 0.000 0.272 46 E C -0.351 176.289 176.600 0.066 0.000 1.043 46 E CA 0.315 56.744 56.400 0.049 0.000 0.895 46 E CB 0.466 30.203 29.700 0.060 0.000 1.011 46 E HN 0.470 nan 8.360 nan 0.000 0.432 47 D N 1.429 121.870 120.400 0.069 0.000 3.041 47 D HA -0.185 4.455 4.640 -0.000 0.000 0.220 47 D C 1.119 177.568 176.300 0.247 0.000 1.157 47 D CA 0.958 55.040 54.000 0.137 0.000 0.876 47 D CB -1.559 39.324 40.800 0.138 0.000 1.107 47 D HN 0.414 nan 8.370 nan 0.000 0.422 48 V N -2.610 117.377 119.914 0.122 0.000 2.809 48 V HA 0.081 4.201 4.120 -0.000 0.000 0.256 48 V C 2.502 178.663 176.094 0.111 0.000 1.080 48 V CA 1.767 64.111 62.300 0.072 0.000 1.102 48 V CB -0.300 31.506 31.823 -0.028 0.000 0.705 48 V HN 0.297 nan 8.190 nan 0.000 0.475 49 A N 1.774 124.694 122.820 0.166 0.000 1.877 49 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 49 A C 1.971 179.680 177.584 0.208 0.000 1.186 49 A CA 1.909 54.046 52.037 0.167 0.000 0.620 49 A CB -0.958 18.139 19.000 0.162 0.000 0.822 49 A HN 0.988 nan 8.150 nan 0.000 0.443 50 F N -0.618 119.330 119.950 -0.003 0.000 2.802 50 F HA 0.404 4.931 4.527 -0.000 0.000 0.300 50 F C 1.176 176.957 175.800 -0.033 0.000 1.168 50 F CA 0.212 58.203 58.000 -0.015 0.000 1.433 50 F CB -0.753 38.234 39.000 -0.022 0.000 1.115 50 F HN 0.407 nan 8.300 nan 0.000 0.582 51 G N -0.933 107.705 108.800 -0.271 0.000 2.229 51 G HA2 0.247 4.207 3.960 -0.000 0.000 0.189 51 G HA3 0.247 4.207 3.960 -0.000 0.000 0.189 51 G C 0.782 175.393 174.900 -0.481 0.000 1.000 51 G CA -0.047 44.801 45.100 -0.420 0.000 0.663 51 G HN 1.591 nan 8.290 nan 0.000 0.493 52 G N -1.703 106.827 108.800 -0.450 0.000 2.712 52 G HA2 0.183 4.142 3.960 -0.000 0.000 0.686 52 G HA3 0.183 4.142 3.960 -0.000 0.000 0.686 52 G C 1.064 175.802 174.900 -0.269 0.000 1.321 52 G CA 0.775 45.764 45.100 -0.184 0.000 0.813 52 G HN 1.790 nan 8.290 nan 0.000 0.599 53 V N -1.893 117.975 119.914 -0.076 0.000 2.913 53 V HA 0.257 4.377 4.120 -0.000 0.000 0.260 53 V C 1.775 177.511 176.094 -0.597 0.000 1.098 53 V CA 2.247 64.407 62.300 -0.233 0.000 1.121 53 V CB -0.601 31.094 31.823 -0.214 0.000 0.714 53 V HN 0.871 nan 8.190 nan 0.000 0.487 54 F N 0.487 120.233 119.950 -0.341 0.000 2.698 54 F HA 0.577 5.103 4.527 -0.000 0.000 0.304 54 F C 1.312 176.609 175.800 -0.838 0.000 1.108 54 F CA -0.770 56.896 58.000 -0.557 0.000 1.263 54 F CB -0.000 38.568 39.000 -0.719 0.000 1.013 54 F HN 0.000 nan 8.300 nan 0.000 0.532 55 R N -2.101 118.044 120.500 -0.591 0.000 3.953 55 R HA -0.254 4.086 4.340 -0.000 0.000 0.340 55 R C 1.042 177.073 176.300 -0.447 0.000 1.195 55 R CA 0.781 56.480 56.100 -0.669 0.000 0.929 55 R CB -2.691 26.978 30.300 -1.051 0.000 1.402 55 R HN 0.405 nan 8.270 nan 0.000 0.540 56 C N -0.152 118.955 119.300 -0.322 0.000 2.437 56 C HA -0.039 4.421 4.460 -0.000 0.000 0.283 56 C C 2.121 177.067 174.990 -0.073 0.000 1.424 56 C CA 1.361 60.303 59.018 -0.126 0.000 1.782 56 C CB -0.601 27.068 27.740 -0.118 0.000 1.833 56 C HN 0.682 nan 8.230 nan 0.000 0.532 57 T N -2.995 111.488 114.554 -0.119 0.000 3.228 57 T HA 0.286 4.636 4.350 -0.000 0.000 0.278 57 T C 0.065 174.724 174.700 -0.069 0.000 1.014 57 T CA -0.115 61.943 62.100 -0.071 0.000 0.904 57 T CB -0.361 68.468 68.868 -0.065 0.000 1.110 57 T HN 0.036 nan 8.240 nan 0.000 0.541 58 V N 2.254 122.109 119.914 -0.099 0.000 2.557 58 V HA 0.402 4.522 4.120 -0.000 0.000 0.301 58 V C 1.720 177.801 176.094 -0.021 0.000 1.026 58 V CA 1.683 63.926 62.300 -0.094 0.000 1.137 58 V CB -0.064 31.696 31.823 -0.104 0.000 0.917 58 V HN 0.920 nan 8.190 nan 0.000 0.484 59 G N 3.760 112.551 108.800 -0.015 0.000 2.199 59 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.254 59 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.254 59 G C 0.647 175.566 174.900 0.031 0.000 0.982 59 G CA 0.520 45.624 45.100 0.006 0.000 0.632 59 G HN 0.604 nan 8.290 nan 0.000 0.529 60 L N -0.333 120.930 121.223 0.067 0.000 2.179 60 L HA 0.162 4.502 4.340 -0.000 0.000 0.208 60 L C 2.811 179.787 176.870 0.176 0.000 1.096 60 L CA 1.398 56.337 54.840 0.165 0.000 0.779 60 L CB -0.357 41.796 42.059 0.156 0.000 0.922 60 L HN 0.334 nan 8.230 nan 0.000 0.443 61 R N 0.368 120.937 120.500 0.115 0.000 2.092 61 R HA -0.156 4.183 4.340 -0.000 0.000 0.231 61 R C 1.732 178.079 176.300 0.078 0.000 1.119 61 R CA 1.533 57.706 56.100 0.122 0.000 0.970 61 R CB -0.013 30.355 30.300 0.113 0.000 0.864 61 R HN 0.252 nan 8.270 nan 0.000 0.440 62 D N 0.350 120.773 120.400 0.038 0.000 2.144 62 D HA -0.161 4.478 4.640 -0.000 0.000 0.199 62 D C 1.629 177.894 176.300 -0.058 0.000 0.984 62 D CA 1.201 55.201 54.000 -0.000 0.000 0.834 62 D CB 0.016 40.811 40.800 -0.007 0.000 0.955 62 D HN 0.245 nan 8.370 nan 0.000 0.465 63 K N -0.931 119.401 120.400 -0.115 0.000 2.076 63 K HA -0.096 4.223 4.320 -0.000 0.000 0.204 63 K C 1.253 177.552 176.600 -0.502 0.000 1.051 63 K CA 0.951 57.026 56.287 -0.353 0.000 0.949 63 K CB 0.104 32.301 32.500 -0.504 0.000 0.726 63 K HN 0.133 nan 8.250 nan 0.000 0.443 64 Y N -0.807 119.510 120.300 0.029 0.000 2.444 64 Y HA 0.322 4.872 4.550 -0.000 0.000 0.252 64 Y C 0.521 176.449 175.900 0.048 0.000 1.091 64 Y CA 0.277 58.398 58.100 0.035 0.000 1.276 64 Y CB 1.605 40.087 38.460 0.038 0.000 1.170 64 Y HN 0.208 nan 8.280 nan 0.000 0.517 65 G N 1.030 109.920 108.800 0.151 0.000 2.617 65 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.686 65 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.686 65 G C 0.454 175.442 174.900 0.146 0.000 1.214 65 G CA -0.352 44.819 45.100 0.118 0.000 0.796 65 G HN 0.248 nan 8.290 nan 0.000 0.654 66 K N -0.525 119.942 120.400 0.111 0.000 2.362 66 K HA -0.063 4.257 4.320 -0.000 0.000 0.200 66 K C 1.488 178.169 176.600 0.135 0.000 1.046 66 K CA 1.893 58.258 56.287 0.131 0.000 0.952 66 K CB -0.009 32.540 32.500 0.082 0.000 0.753 66 K HN 0.562 nan 8.250 nan 0.000 0.466 67 D N 1.103 121.554 120.400 0.084 0.000 2.347 67 D HA -0.119 4.521 4.640 -0.000 0.000 0.215 67 D C 1.427 177.830 176.300 0.171 0.000 0.976 67 D CA 0.453 54.458 54.000 0.008 0.000 0.884 67 D CB 0.014 40.801 40.800 -0.021 0.000 0.915 67 D HN 0.316 nan 8.370 nan 0.000 0.526 68 R N -0.276 120.400 120.500 0.295 0.000 2.335 68 R HA 0.268 4.608 4.340 -0.000 0.000 0.210 68 R C -0.220 176.316 176.300 0.393 0.000 0.892 68 R CA 0.058 56.369 56.100 0.352 0.000 1.048 68 R CB 1.731 32.163 30.300 0.219 0.000 1.067 68 R HN -0.010 nan 8.270 nan 0.000 0.524 69 V N 2.460 122.619 119.914 0.409 0.000 2.509 69 V HA 0.374 4.494 4.120 -0.000 0.000 0.289 69 V C -1.136 175.148 176.094 0.318 0.000 1.026 69 V CA -0.885 61.558 62.300 0.238 0.000 0.872 69 V CB 1.094 33.010 31.823 0.155 0.000 1.017 69 V HN 0.163 nan 8.190 nan 0.000 0.436 70 F N 1.709 121.748 119.950 0.148 0.000 2.654 70 F HA 0.707 5.234 4.527 -0.000 0.000 0.308 70 F C -0.606 175.268 175.800 0.123 0.000 1.108 70 F CA -1.200 56.872 58.000 0.120 0.000 0.957 70 F CB 1.384 40.446 39.000 0.103 0.000 1.309 70 F HN 0.224 nan 8.300 nan 0.000 0.446 71 N N 1.103 119.952 118.700 0.248 0.000 2.529 71 N HA 0.437 5.177 4.740 -0.000 0.000 0.278 71 N C -0.262 175.347 175.510 0.165 0.000 1.146 71 N CA -0.074 53.058 53.050 0.136 0.000 0.980 71 N CB 1.663 40.208 38.487 0.097 0.000 1.124 71 N HN 0.904 nan 8.380 nan 0.000 0.458 72 T N -1.715 112.884 114.554 0.076 0.000 2.948 72 T HA 0.630 4.980 4.350 -0.000 0.000 0.285 72 T C -2.416 172.285 174.700 0.002 0.000 1.019 72 T CA -1.728 60.383 62.100 0.018 0.000 1.013 72 T CB 1.029 69.883 68.868 -0.023 0.000 1.117 72 T HN 0.141 nan 8.240 nan 0.000 0.533 73 P HA 0.192 nan 4.420 nan 0.000 0.271 73 P C -0.518 176.778 177.300 -0.007 0.000 1.233 73 P CA -0.632 62.456 63.100 -0.021 0.000 0.789 73 P CB 0.322 32.003 31.700 -0.032 0.000 0.951 74 L N 2.077 123.295 121.223 -0.008 0.000 2.395 74 L HA 0.282 4.622 4.340 -0.000 0.000 0.268 74 L C -0.779 176.093 176.870 0.003 0.000 1.223 74 L CA 0.033 54.871 54.840 -0.004 0.000 1.093 74 L CB -0.721 41.325 42.059 -0.021 0.000 1.349 74 L HN 0.392 nan 8.230 nan 0.000 0.427 75 C N 3.114 122.428 119.300 0.023 0.000 3.044 75 C HA 0.238 4.698 4.460 -0.000 0.000 0.382 75 C C 0.981 176.012 174.990 0.070 0.000 1.071 75 C CA -0.591 58.449 59.018 0.037 0.000 1.296 75 C CB 0.810 28.566 27.740 0.027 0.000 1.730 75 C HN 0.866 nan 8.230 nan 0.000 0.513 76 E N 1.190 121.444 120.200 0.091 0.000 2.152 76 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 76 E C 2.246 178.929 176.600 0.139 0.000 0.983 76 E CA 1.476 57.952 56.400 0.126 0.000 0.818 76 E CB 0.075 29.868 29.700 0.155 0.000 0.758 76 E HN 0.916 nan 8.360 nan 0.000 0.467 77 Q N -0.261 119.617 119.800 0.129 0.000 2.226 77 Q HA -0.085 4.255 4.340 -0.000 0.000 0.204 77 Q C 2.010 178.087 176.000 0.129 0.000 0.975 77 Q CA 1.591 57.474 55.803 0.134 0.000 0.866 77 Q CB -0.377 28.433 28.738 0.121 0.000 0.915 77 Q HN 0.272 nan 8.270 nan 0.000 0.440 78 G N 1.506 110.373 108.800 0.111 0.000 2.408 78 G HA2 -0.084 3.875 3.960 -0.000 0.000 0.215 78 G HA3 -0.084 3.875 3.960 -0.000 0.000 0.215 78 G C 1.467 176.465 174.900 0.164 0.000 1.156 78 G CA 0.479 45.646 45.100 0.112 0.000 0.793 78 G HN 0.287 nan 8.290 nan 0.000 0.535 79 I N 0.487 121.159 120.570 0.171 0.000 2.179 79 I HA -0.160 4.010 4.170 -0.000 0.000 0.242 79 I C 2.717 179.048 176.117 0.356 0.000 1.088 79 I CA 0.631 62.099 61.300 0.280 0.000 1.357 79 I CB -0.141 37.996 38.000 0.228 0.000 1.051 79 I HN 0.023 nan 8.210 nan 0.000 0.409 80 V N 0.762 120.816 119.914 0.234 0.000 2.379 80 V HA -0.146 3.974 4.120 -0.000 0.000 0.245 80 V C 2.569 178.767 176.094 0.174 0.000 1.044 80 V CA 2.015 64.432 62.300 0.195 0.000 1.036 80 V CB -1.285 30.620 31.823 0.137 0.000 0.664 80 V HN 0.551 nan 8.190 nan 0.000 0.453 81 G N -0.649 108.252 108.800 0.167 0.000 2.421 81 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.216 81 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.216 81 G C 1.571 176.554 174.900 0.138 0.000 1.171 81 G CA 1.050 46.231 45.100 0.136 0.000 0.775 81 G HN 0.462 nan 8.290 nan 0.000 0.543 82 F N 2.378 122.339 119.950 0.018 0.000 2.065 82 F HA -0.047 4.480 4.527 -0.000 0.000 0.298 82 F C 2.623 178.370 175.800 -0.087 0.000 1.112 82 F CA 1.941 59.905 58.000 -0.059 0.000 1.212 82 F CB -0.550 38.390 39.000 -0.100 0.000 0.975 82 F HN 0.124 nan 8.300 nan 0.000 0.476 83 G N 0.636 109.507 108.800 0.120 0.000 2.440 83 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 83 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 83 G C 1.820 176.701 174.900 -0.031 0.000 1.154 83 G CA 1.260 46.449 45.100 0.148 0.000 0.767 83 G HN 0.491 nan 8.290 nan 0.000 0.552 84 I N 1.266 121.807 120.570 -0.048 0.000 2.194 84 I HA -0.156 4.014 4.170 -0.000 0.000 0.246 84 I C 3.054 179.027 176.117 -0.240 0.000 1.093 84 I CA 1.194 62.387 61.300 -0.179 0.000 1.355 84 I CB -0.404 37.499 38.000 -0.161 0.000 1.046 84 I HN 0.261 nan 8.210 nan 0.000 0.413 85 G N 0.763 109.441 108.800 -0.203 0.000 2.408 85 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 85 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 85 G C 1.703 176.456 174.900 -0.246 0.000 1.150 85 G CA 0.444 45.420 45.100 -0.207 0.000 0.776 85 G HN 0.304 nan 8.290 nan 0.000 0.542 86 I N 1.393 121.756 120.570 -0.346 0.000 2.163 86 I HA -0.244 3.925 4.170 -0.000 0.000 0.243 86 I C 3.265 179.285 176.117 -0.163 0.000 1.085 86 I CA 1.175 62.302 61.300 -0.288 0.000 1.347 86 I CB -0.166 37.630 38.000 -0.340 0.000 1.044 86 I HN 0.257 nan 8.210 nan 0.000 0.408 87 A N 0.069 122.799 122.820 -0.150 0.000 1.969 87 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 87 A C 2.372 179.888 177.584 -0.115 0.000 1.169 87 A CA 1.236 53.203 52.037 -0.118 0.000 0.635 87 A CB -0.823 18.101 19.000 -0.127 0.000 0.810 87 A HN 0.261 nan 8.150 nan 0.000 0.445 88 V N 0.753 120.578 119.914 -0.150 0.000 2.568 88 V HA -0.228 3.892 4.120 -0.000 0.000 0.253 88 V C 2.835 178.941 176.094 0.020 0.000 1.072 88 V CA 2.317 64.582 62.300 -0.058 0.000 1.084 88 V CB -1.173 30.613 31.823 -0.062 0.000 0.676 88 V HN 0.864 nan 8.190 nan 0.000 0.469 89 T N -3.013 111.526 114.554 -0.026 0.000 3.113 89 T HA 0.294 4.643 4.350 -0.000 0.000 0.256 89 T C 1.481 176.171 174.700 -0.016 0.000 1.131 89 T CA 1.056 63.151 62.100 -0.009 0.000 1.074 89 T CB 0.591 69.439 68.868 -0.035 0.000 0.944 89 T HN 0.905 nan 8.240 nan 0.000 0.516 90 G N 0.658 109.441 108.800 -0.029 0.000 2.179 90 G HA2 0.046 4.006 3.960 -0.000 0.000 0.220 90 G HA3 0.046 4.006 3.960 -0.000 0.000 0.220 90 G C 0.228 175.105 174.900 -0.038 0.000 0.990 90 G CA -0.205 44.877 45.100 -0.031 0.000 0.646 90 G HN 1.121 nan 8.290 nan 0.000 0.517 91 A N 0.440 123.234 122.820 -0.043 0.000 2.316 91 A HA 0.731 5.051 4.320 -0.000 0.000 0.284 91 A C 0.639 178.202 177.584 -0.035 0.000 1.115 91 A CA 0.688 52.703 52.037 -0.037 0.000 0.812 91 A CB 0.512 19.491 19.000 -0.036 0.000 1.064 91 A HN 0.689 nan 8.150 nan 0.000 0.489 92 T N 2.045 116.581 114.554 -0.030 0.000 2.799 92 T HA 0.448 4.797 4.350 -0.000 0.000 0.296 92 T C 0.271 174.978 174.700 0.012 0.000 0.947 92 T CA 0.813 62.892 62.100 -0.035 0.000 1.141 92 T CB 0.341 69.174 68.868 -0.058 0.000 0.891 92 T HN 0.979 nan 8.240 nan 0.000 0.533 93 A N 4.678 127.514 122.820 0.028 0.000 2.291 93 A HA 0.696 5.015 4.320 -0.000 0.000 0.311 93 A C -0.249 177.340 177.584 0.008 0.000 1.224 93 A CA -0.735 51.401 52.037 0.164 0.000 0.821 93 A CB 0.418 19.545 19.000 0.211 0.000 1.172 93 A HN 0.874 nan 8.150 nan 0.000 0.494 94 I N 2.939 123.426 120.570 -0.139 0.000 2.405 94 I HA 0.453 4.623 4.170 -0.000 0.000 0.280 94 I C 0.554 176.238 176.117 -0.722 0.000 1.027 94 I CA -0.182 60.924 61.300 -0.323 0.000 1.161 94 I CB 1.498 39.347 38.000 -0.252 0.000 1.300 94 I HN 0.673 nan 8.210 nan 0.000 0.463 95 A N 5.528 127.934 122.820 -0.690 0.000 2.306 95 A HA 0.563 4.883 4.320 -0.000 0.000 0.314 95 A C -0.319 176.999 177.584 -0.443 0.000 1.164 95 A CA -0.413 51.091 52.037 -0.889 0.000 0.822 95 A CB 1.006 19.785 19.000 -0.367 0.000 1.130 95 A HN 0.721 nan 8.150 nan 0.000 0.496 96 E N 1.692 121.676 120.200 -0.359 0.000 2.183 96 E HA 0.514 4.864 4.350 -0.000 0.000 0.271 96 E C -1.276 175.292 176.600 -0.053 0.000 0.919 96 E CA -0.602 55.702 56.400 -0.159 0.000 0.781 96 E CB 0.896 30.520 29.700 -0.126 0.000 1.140 96 E HN 0.502 nan 8.360 nan 0.000 0.402 97 I N 4.124 124.702 120.570 0.012 0.000 2.404 97 I HA 0.064 4.234 4.170 -0.000 0.000 0.293 97 I C 1.116 177.321 176.117 0.146 0.000 0.992 97 I CA -0.037 61.322 61.300 0.098 0.000 1.149 97 I CB 1.581 39.650 38.000 0.115 0.000 1.315 97 I HN 0.821 nan 8.210 nan 0.000 0.446 98 Q N 4.205 124.143 119.800 0.230 0.000 2.119 98 Q HA 0.012 4.352 4.340 -0.000 0.000 0.201 98 Q C -0.633 175.440 176.000 0.121 0.000 0.972 98 Q CA 1.546 57.485 55.803 0.226 0.000 0.847 98 Q CB 0.388 29.322 28.738 0.328 0.000 0.903 98 Q HN 0.515 nan 8.270 nan 0.000 0.433 99 F N -2.585 117.525 119.950 0.267 0.000 2.578 99 F HA 0.433 4.960 4.527 -0.000 0.000 0.311 99 F C 0.505 176.319 175.800 0.023 0.000 1.094 99 F CA -0.475 57.578 58.000 0.089 0.000 0.923 99 F CB 1.383 40.313 39.000 -0.116 0.000 1.230 99 F HN -0.127 nan 8.300 nan 0.000 0.450 100 A N 1.024 123.947 122.820 0.171 0.000 2.024 100 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 100 A C 1.523 179.074 177.584 -0.054 0.000 1.164 100 A CA 2.199 54.318 52.037 0.137 0.000 0.643 100 A CB -0.802 18.236 19.000 0.065 0.000 0.806 100 A HN 0.877 nan 8.150 nan 0.000 0.451 101 D N -1.445 118.884 120.400 -0.118 0.000 2.265 101 D HA -0.160 4.480 4.640 -0.000 0.000 0.208 101 D C 0.467 176.664 176.300 -0.172 0.000 0.977 101 D CA 1.183 55.075 54.000 -0.180 0.000 0.871 101 D CB -0.290 40.315 40.800 -0.326 0.000 0.925 101 D HN 0.667 nan 8.370 nan 0.000 0.485 102 Y N -0.168 120.220 120.300 0.147 0.000 2.571 102 Y HA 0.354 4.904 4.550 -0.000 0.000 0.275 102 Y C 1.403 177.344 175.900 0.068 0.000 1.179 102 Y CA -0.914 57.268 58.100 0.137 0.000 1.242 102 Y CB -0.437 38.133 38.460 0.185 0.000 1.126 102 Y HN 0.000 nan 8.280 nan 0.000 0.524 103 I N -1.010 119.556 120.570 -0.008 0.000 3.059 103 I HA -0.182 3.988 4.170 -0.000 0.000 0.270 103 I C 1.279 177.466 176.117 0.117 0.000 1.238 103 I CA 0.729 62.060 61.300 0.052 0.000 1.478 103 I CB 0.021 38.068 38.000 0.079 0.000 1.097 103 I HN 0.039 nan 8.210 nan 0.000 0.455 104 F N 1.623 121.746 119.950 0.288 0.000 2.216 104 F HA -0.043 4.484 4.527 -0.000 0.000 0.300 104 F C -0.450 175.465 175.800 0.192 0.000 1.085 104 F CA 0.761 58.865 58.000 0.174 0.000 1.326 104 F CB -2.431 36.551 39.000 -0.031 0.000 1.027 104 F HN 0.161 nan 8.300 nan 0.000 0.497 105 P HA -0.105 nan 4.420 nan 0.000 0.222 105 P C 1.055 178.504 177.300 0.248 0.000 1.147 105 P CA 1.673 64.920 63.100 0.244 0.000 0.790 105 P CB -0.048 31.764 31.700 0.188 0.000 0.780 106 A N -2.584 120.406 122.820 0.282 0.000 2.379 106 A HA 0.117 4.437 4.320 -0.000 0.000 0.236 106 A C 1.463 179.247 177.584 0.334 0.000 1.272 106 A CA -0.279 51.914 52.037 0.259 0.000 0.886 106 A CB -1.432 17.698 19.000 0.216 0.000 0.962 106 A HN 0.051 nan 8.150 nan 0.000 0.504 107 F N 0.903 120.995 119.950 0.238 0.000 2.171 107 F HA -0.151 4.376 4.527 -0.000 0.000 0.300 107 F C 1.823 177.737 175.800 0.189 0.000 1.090 107 F CA 1.989 60.141 58.000 0.253 0.000 1.293 107 F CB -0.031 39.089 39.000 0.200 0.000 1.013 107 F HN 0.439 nan 8.300 nan 0.000 0.486 108 D N -0.870 119.690 120.400 0.268 0.000 2.117 108 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 108 D C 2.073 178.430 176.300 0.095 0.000 0.982 108 D CA 1.230 55.317 54.000 0.145 0.000 0.828 108 D CB -0.092 40.801 40.800 0.155 0.000 0.967 108 D HN 0.229 nan 8.370 nan 0.000 0.464 109 Q N -0.202 119.672 119.800 0.124 0.000 2.170 109 Q HA -0.093 4.247 4.340 -0.000 0.000 0.203 109 Q C 2.511 178.562 176.000 0.085 0.000 0.976 109 Q CA 0.773 56.642 55.803 0.111 0.000 0.858 109 Q CB 0.007 28.819 28.738 0.124 0.000 0.907 109 Q HN 0.512 nan 8.270 nan 0.000 0.433 110 I N -0.464 120.148 120.570 0.070 0.000 2.233 110 I HA -0.203 3.967 4.170 -0.000 0.000 0.243 110 I C 2.264 178.369 176.117 -0.020 0.000 1.093 110 I CA 0.752 62.074 61.300 0.036 0.000 1.380 110 I CB -0.137 37.929 38.000 0.110 0.000 1.067 110 I HN -0.053 nan 8.210 nan 0.000 0.413 111 V N 0.601 120.437 119.914 -0.130 0.000 2.379 111 V HA -0.111 4.008 4.120 -0.000 0.000 0.243 111 V C 1.941 178.001 176.094 -0.056 0.000 1.035 111 V CA 1.554 63.750 62.300 -0.173 0.000 1.035 111 V CB -0.550 31.005 31.823 -0.448 0.000 0.673 111 V HN 0.375 nan 8.190 nan 0.000 0.457 112 N N -0.769 117.921 118.700 -0.017 0.000 2.415 112 N HA -0.024 4.716 4.740 -0.000 0.000 0.176 112 N C 1.680 177.221 175.510 0.051 0.000 1.042 112 N CA 0.721 53.784 53.050 0.021 0.000 0.902 112 N CB 0.255 38.765 38.487 0.038 0.000 0.986 112 N HN 0.489 nan 8.380 nan 0.000 0.447 113 E N 0.245 120.498 120.200 0.087 0.000 2.175 113 E HA 0.237 4.587 4.350 -0.000 0.000 0.193 113 E C 1.805 178.571 176.600 0.276 0.000 0.962 113 E CA 0.336 56.843 56.400 0.179 0.000 0.981 113 E CB -0.688 29.138 29.700 0.211 0.000 1.093 113 E HN 0.080 nan 8.360 nan 0.000 0.483 114 A N 2.042 124.971 122.820 0.181 0.000 1.892 114 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 114 A C 2.353 180.012 177.584 0.124 0.000 1.188 114 A CA 2.715 54.825 52.037 0.121 0.000 0.631 114 A CB -0.800 18.215 19.000 0.024 0.000 0.822 114 A HN 0.270 nan 8.150 nan 0.000 0.447 115 A N -1.040 121.826 122.820 0.077 0.000 2.015 115 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 115 A C 1.993 179.621 177.584 0.073 0.000 1.163 115 A CA 1.703 53.769 52.037 0.049 0.000 0.646 115 A CB -0.251 18.754 19.000 0.009 0.000 0.806 115 A HN 0.547 nan 8.150 nan 0.000 0.448 116 K N -2.497 117.966 120.400 0.106 0.000 2.358 116 K HA 0.179 4.499 4.320 -0.000 0.000 0.197 116 K C 1.177 177.873 176.600 0.161 0.000 1.025 116 K CA -0.115 56.237 56.287 0.110 0.000 1.104 116 K CB 0.028 32.568 32.500 0.066 0.000 0.855 116 K HN 0.501 nan 8.250 nan 0.000 0.531 117 Y N 1.741 122.087 120.300 0.077 0.000 2.128 117 Y HA -0.229 4.321 4.550 -0.000 0.000 0.284 117 Y C 2.520 178.489 175.900 0.116 0.000 1.154 117 Y CA 1.679 59.830 58.100 0.086 0.000 1.149 117 Y CB 0.158 38.657 38.460 0.065 0.000 0.976 117 Y HN -0.039 nan 8.280 nan 0.000 0.505 118 R N -1.380 119.292 120.500 0.286 0.000 2.062 118 R HA -0.212 4.127 4.340 -0.000 0.000 0.229 118 R C 2.200 178.606 176.300 0.177 0.000 1.128 118 R CA 1.563 57.789 56.100 0.209 0.000 0.960 118 R CB -0.746 29.653 30.300 0.164 0.000 0.855 118 R HN 0.421 nan 8.270 nan 0.000 0.432 119 Y N 2.072 122.403 120.300 0.052 0.000 2.097 119 Y HA -0.267 4.283 4.550 -0.000 0.000 0.282 119 Y C 2.384 178.292 175.900 0.015 0.000 1.152 119 Y CA 2.363 60.479 58.100 0.027 0.000 1.136 119 Y CB -0.195 38.276 38.460 0.020 0.000 0.975 119 Y HN 0.073 nan 8.280 nan 0.000 0.498 120 R N -0.142 120.432 120.500 0.124 0.000 2.235 120 R HA -0.042 4.298 4.340 -0.000 0.000 0.213 120 R C 1.614 177.882 176.300 -0.054 0.000 1.059 120 R CA 1.397 57.499 56.100 0.002 0.000 0.997 120 R CB -0.777 29.543 30.300 0.034 0.000 0.884 120 R HN 0.419 nan 8.270 nan 0.000 0.462 121 S N -0.842 114.851 115.700 -0.010 0.000 2.540 121 S HA 0.224 4.694 4.470 -0.000 0.000 0.218 121 S C 1.265 175.863 174.600 -0.002 0.000 0.977 121 S CA 0.021 58.245 58.200 0.041 0.000 0.918 121 S CB 0.572 63.884 63.200 0.188 0.000 0.806 121 S HN 0.580 nan 8.310 nan 0.000 0.496 122 G N 1.752 110.509 108.800 -0.072 0.000 2.179 122 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.257 122 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.257 122 G C 0.218 175.086 174.900 -0.052 0.000 1.010 122 G CA 0.572 45.618 45.100 -0.091 0.000 0.736 122 G HN 0.882 nan 8.290 nan 0.000 0.513 123 D N -2.418 117.972 120.400 -0.016 0.000 3.068 123 D HA -0.191 4.449 4.640 -0.000 0.000 0.218 123 D C 1.597 177.852 176.300 -0.076 0.000 1.145 123 D CA 1.546 55.539 54.000 -0.012 0.000 0.896 123 D CB -1.312 39.477 40.800 -0.019 0.000 1.105 123 D HN 0.544 nan 8.370 nan 0.000 0.423 124 L N -1.105 120.055 121.223 -0.105 0.000 2.156 124 L HA 0.096 4.436 4.340 -0.000 0.000 0.208 124 L C 0.778 177.233 176.870 -0.692 0.000 1.095 124 L CA 0.889 55.521 54.840 -0.346 0.000 0.770 124 L CB -0.070 41.818 42.059 -0.286 0.000 0.914 124 L HN 0.031 nan 8.230 nan 0.000 0.439 125 F N -0.927 119.064 119.950 0.068 0.000 2.599 125 F HA 0.360 4.887 4.527 -0.000 0.000 0.311 125 F C -0.144 175.778 175.800 0.203 0.000 1.076 125 F CA -1.076 57.008 58.000 0.139 0.000 0.937 125 F CB 1.646 40.777 39.000 0.219 0.000 1.282 125 F HN -0.066 nan 8.300 nan 0.000 0.460 126 N N -1.473 117.434 118.700 0.346 0.000 3.020 126 N HA 0.560 5.300 4.740 -0.000 0.000 0.248 126 N C -1.286 174.217 175.510 -0.012 0.000 1.480 126 N CA -0.898 52.284 53.050 0.220 0.000 0.874 126 N CB 1.761 40.312 38.487 0.106 0.000 1.433 126 N HN 0.655 nan 8.380 nan 0.000 0.530 127 C N -1.317 117.923 119.300 -0.099 0.000 2.887 127 C HA 0.715 5.175 4.460 -0.000 0.000 0.240 127 C C 1.537 176.468 174.990 -0.100 0.000 1.872 127 C CA -0.147 58.752 59.018 -0.197 0.000 1.626 127 C CB -0.634 26.875 27.740 -0.386 0.000 3.115 127 C HN 0.909 nan 8.230 nan 0.000 0.488 128 G N 2.022 110.789 108.800 -0.054 0.000 2.448 128 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.219 128 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.219 128 G C 1.508 176.368 174.900 -0.066 0.000 1.127 128 G CA 1.463 46.535 45.100 -0.048 0.000 0.766 128 G HN 0.932 nan 8.290 nan 0.000 0.552 129 S N -0.703 114.954 115.700 -0.070 0.000 2.710 129 S HA 0.385 4.855 4.470 -0.000 0.000 0.224 129 S C 0.417 174.972 174.600 -0.075 0.000 0.948 129 S CA -0.571 57.586 58.200 -0.073 0.000 0.949 129 S CB 0.026 63.189 63.200 -0.062 0.000 0.778 129 S HN 0.150 nan 8.310 nan 0.000 0.498 130 L N 2.168 123.342 121.223 -0.081 0.000 2.292 130 L HA 0.621 4.961 4.340 -0.000 0.000 0.284 130 L C -0.618 176.187 176.870 -0.108 0.000 1.065 130 L CA 0.510 55.304 54.840 -0.076 0.000 0.806 130 L CB 1.505 43.521 42.059 -0.072 0.000 1.175 130 L HN 0.088 nan 8.230 nan 0.000 0.431 131 T N 6.234 120.710 114.554 -0.130 0.000 2.861 131 T HA 0.595 4.945 4.350 -0.000 0.000 0.287 131 T C -0.436 174.153 174.700 -0.185 0.000 1.003 131 T CA -0.204 61.793 62.100 -0.171 0.000 0.977 131 T CB 1.040 69.787 68.868 -0.201 0.000 0.996 131 T HN 0.434 nan 8.240 nan 0.000 0.448 132 I N 4.071 124.522 120.570 -0.199 0.000 2.362 132 I HA 0.479 4.649 4.170 -0.000 0.000 0.289 132 I C 0.226 176.222 176.117 -0.200 0.000 0.994 132 I CA -0.888 60.289 61.300 -0.204 0.000 1.158 132 I CB 1.224 39.096 38.000 -0.215 0.000 1.315 132 I HN 0.460 nan 8.210 nan 0.000 0.451 133 R N 4.089 124.504 120.500 -0.141 0.000 2.637 133 R HA 0.831 5.171 4.340 -0.000 0.000 0.291 133 R C -0.812 175.475 176.300 -0.021 0.000 0.963 133 R CA -0.858 55.218 56.100 -0.039 0.000 0.901 133 R CB 2.115 32.451 30.300 0.059 0.000 1.160 133 R HN 0.478 nan 8.270 nan 0.000 0.457 134 S N 1.947 117.666 115.700 0.032 0.000 2.566 134 S HA 0.440 4.909 4.470 -0.000 0.000 0.273 134 S C -2.786 171.896 174.600 0.137 0.000 1.157 134 S CA -1.455 56.812 58.200 0.112 0.000 0.938 134 S CB 1.792 65.120 63.200 0.213 0.000 1.087 134 S HN 0.423 nan 8.310 nan 0.000 0.474 135 P HA 0.262 nan 4.420 nan 0.000 0.267 135 P C -1.352 175.954 177.300 0.010 0.000 1.200 135 P CA 0.214 63.223 63.100 -0.152 0.000 0.772 135 P CB 0.239 31.645 31.700 -0.489 0.000 0.855 136 W N 2.181 123.301 121.300 -0.300 0.000 3.118 136 W HA 0.549 5.208 4.660 -0.000 0.000 0.328 136 W C -0.267 176.088 176.519 -0.274 0.000 1.239 136 W CA 0.407 57.583 57.345 -0.281 0.000 1.176 136 W CB 1.676 30.945 29.460 -0.318 0.000 1.433 136 W HN 0.865 nan 8.180 nan 0.000 0.562 137 G N 0.972 109.278 108.800 -0.823 0.000 2.829 137 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.628 137 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.628 137 G C -0.069 174.505 174.900 -0.544 0.000 1.412 137 G CA -0.508 43.998 45.100 -0.990 0.000 0.864 137 G HN 1.788 nan 8.290 nan 0.000 0.544 138 C N -1.222 117.784 119.300 -0.489 0.000 2.656 138 C HA 0.721 5.181 4.460 -0.000 0.000 0.391 138 C C 1.614 176.487 174.990 -0.195 0.000 1.300 138 C CA 0.171 58.930 59.018 -0.431 0.000 2.302 138 C CB 1.097 28.705 27.740 -0.220 0.000 2.655 138 C HN 1.926 nan 8.230 nan 0.000 0.656 139 V N 2.851 122.654 119.914 -0.185 0.000 3.355 139 V HA 0.504 4.624 4.120 -0.000 0.000 0.330 139 V C 1.297 177.234 176.094 -0.263 0.000 1.479 139 V CA 1.355 63.575 62.300 -0.133 0.000 1.150 139 V CB -0.085 31.692 31.823 -0.078 0.000 1.044 139 V HN 1.878 nan 8.190 nan 0.000 0.501 140 G N 1.500 110.230 108.800 -0.117 0.000 2.358 140 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.224 140 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.224 140 G C 0.566 175.467 174.900 0.002 0.000 1.073 140 G CA 0.540 45.619 45.100 -0.034 0.000 0.635 140 G HN 1.213 nan 8.290 nan 0.000 0.509 141 H N -0.950 118.232 119.070 0.187 0.000 3.234 141 H HA 0.380 4.936 4.556 -0.000 0.000 0.253 141 H C 1.638 177.104 175.328 0.230 0.000 1.171 141 H CA 0.722 56.918 56.048 0.245 0.000 0.990 141 H CB -0.283 29.622 29.762 0.238 0.000 2.344 141 H HN 0.641 nan 8.280 nan 0.000 0.713 142 G N 1.157 109.982 108.800 0.042 0.000 2.650 142 G HA2 0.273 4.233 3.960 -0.000 0.000 0.214 142 G HA3 0.273 4.233 3.960 -0.000 0.000 0.214 142 G C 0.959 175.855 174.900 -0.007 0.000 1.136 142 G CA 0.847 45.986 45.100 0.066 0.000 0.789 142 G HN 0.809 nan 8.290 nan 0.000 0.536 143 A N -0.605 122.261 122.820 0.076 0.000 5.700 143 A HA -0.238 4.082 4.320 -0.000 0.000 0.288 143 A C 1.425 178.972 177.584 -0.062 0.000 2.009 143 A CA 1.460 53.555 52.037 0.097 0.000 0.716 143 A CB -1.327 17.695 19.000 0.036 0.000 1.208 143 A HN 0.638 nan 8.150 nan 0.000 0.371 144 L N -2.234 118.855 121.223 -0.224 0.000 2.217 144 L HA 0.071 4.411 4.340 -0.000 0.000 0.211 144 L C 1.756 178.195 176.870 -0.719 0.000 1.107 144 L CA 2.316 56.836 54.840 -0.533 0.000 0.783 144 L CB -0.402 41.084 42.059 -0.954 0.000 0.919 144 L HN 0.653 nan 8.230 nan 0.000 0.442 145 Y N -3.376 116.871 120.300 -0.089 0.000 2.641 145 Y HA 0.257 4.807 4.550 -0.000 0.000 0.248 145 Y C 1.164 176.965 175.900 -0.164 0.000 1.170 145 Y CA -0.429 57.595 58.100 -0.126 0.000 1.201 145 Y CB -0.215 38.232 38.460 -0.022 0.000 1.232 145 Y HN 0.205 nan 8.280 nan 0.000 0.537 146 H N -2.077 116.845 119.070 -0.246 0.000 2.767 146 H HA 0.306 4.862 4.556 -0.000 0.000 0.260 146 H C 0.737 175.967 175.328 -0.165 0.000 1.172 146 H CA 0.160 56.044 56.048 -0.274 0.000 1.048 146 H CB 0.925 30.537 29.762 -0.250 0.000 1.697 146 H HN 0.063 nan 8.280 nan 0.000 0.606 147 S N -0.093 115.458 115.700 -0.247 0.000 2.687 147 S HA 0.068 4.538 4.470 -0.000 0.000 0.247 147 S C 0.607 174.830 174.600 -0.629 0.000 1.050 147 S CA -0.288 57.543 58.200 -0.615 0.000 1.063 147 S CB 1.033 63.430 63.200 -1.339 0.000 1.039 147 S HN 0.330 nan 8.310 nan 0.000 0.580 148 Q N 1.645 121.221 119.800 -0.374 0.000 2.421 148 Q HA 0.319 4.659 4.340 -0.000 0.000 0.255 148 Q C -0.652 175.057 176.000 -0.485 0.000 1.013 148 Q CA 0.278 55.916 55.803 -0.275 0.000 0.895 148 Q CB 0.544 29.271 28.738 -0.018 0.000 1.271 148 Q HN 0.088 nan 8.270 nan 0.000 0.460 149 S N 2.873 118.316 115.700 -0.429 0.000 2.426 149 S HA 0.247 4.717 4.470 -0.000 0.000 0.236 149 S C -2.218 172.367 174.600 -0.025 0.000 1.368 149 S CA -1.050 56.800 58.200 -0.584 0.000 1.154 149 S CB 0.947 63.803 63.200 -0.573 0.000 1.037 149 S HN 0.434 nan 8.310 nan 0.000 0.481 150 P HA 0.052 nan 4.420 nan 0.000 0.256 150 P C 1.393 179.048 177.300 0.591 0.000 1.384 150 P CA -0.087 63.322 63.100 0.514 0.000 0.879 150 P CB 0.210 32.306 31.700 0.660 0.000 1.403 151 E N 0.468 120.912 120.200 0.407 0.000 2.153 151 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 151 E C 1.591 178.370 176.600 0.299 0.000 0.988 151 E CA 1.515 58.191 56.400 0.461 0.000 0.811 151 E CB -1.080 28.753 29.700 0.223 0.000 0.746 151 E HN 0.195 nan 8.360 nan 0.000 0.466 152 A N 0.479 123.373 122.820 0.123 0.000 2.067 152 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 152 A C 1.846 179.488 177.584 0.096 0.000 1.158 152 A CA 0.752 52.831 52.037 0.071 0.000 0.661 152 A CB -0.770 18.195 19.000 -0.059 0.000 0.801 152 A HN 0.190 nan 8.150 nan 0.000 0.452 153 F N -1.205 118.867 119.950 0.203 0.000 2.134 153 F HA -0.070 4.456 4.527 -0.000 0.000 0.299 153 F C 1.822 177.711 175.800 0.148 0.000 1.097 153 F CA 1.280 59.355 58.000 0.125 0.000 1.264 153 F CB -0.721 38.272 39.000 -0.012 0.000 1.001 153 F HN 0.251 nan 8.300 nan 0.000 0.479 154 F N -0.439 119.850 119.950 0.565 0.000 2.512 154 F HA 0.124 4.650 4.527 -0.000 0.000 0.296 154 F C 2.329 178.252 175.800 0.205 0.000 1.110 154 F CA 0.591 58.803 58.000 0.353 0.000 1.446 154 F CB -1.120 38.050 39.000 0.282 0.000 1.092 154 F HN -0.086 nan 8.300 nan 0.000 0.554 155 A N -0.988 122.024 122.820 0.321 0.000 2.070 155 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 155 A C 1.575 179.337 177.584 0.297 0.000 1.159 155 A CA 1.617 53.777 52.037 0.205 0.000 0.656 155 A CB -1.067 18.019 19.000 0.143 0.000 0.800 155 A HN 0.466 nan 8.150 nan 0.000 0.453 156 H N -1.807 117.385 119.070 0.204 0.000 2.524 156 H HA 0.240 4.795 4.556 -0.000 0.000 0.280 156 H C -0.247 175.162 175.328 0.135 0.000 1.018 156 H CA -0.518 55.632 56.048 0.170 0.000 1.165 156 H CB -0.485 29.380 29.762 0.172 0.000 1.411 156 H HN 0.301 nan 8.280 nan 0.000 0.569 157 C N 3.192 122.538 119.300 0.078 0.000 2.317 157 C HA 0.414 4.874 4.460 -0.000 0.000 0.306 157 C C -2.471 172.514 174.990 -0.008 0.000 1.087 157 C CA -2.208 56.802 59.018 -0.014 0.000 1.529 157 C CB -0.896 26.865 27.740 0.035 0.000 1.880 157 C HN 0.356 nan 8.230 nan 0.000 0.417 158 P HA 0.303 nan 4.420 nan 0.000 0.265 158 P C 0.852 178.122 177.300 -0.051 0.000 1.193 158 P CA 1.685 64.755 63.100 -0.050 0.000 0.765 158 P CB 0.478 32.118 31.700 -0.100 0.000 0.823 159 G N 2.008 110.792 108.800 -0.027 0.000 2.231 159 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.206 159 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.206 159 G C 0.079 174.976 174.900 -0.005 0.000 0.996 159 G CA 0.116 45.208 45.100 -0.013 0.000 0.645 159 G HN 0.643 nan 8.290 nan 0.000 0.498 160 I N -1.870 118.695 120.570 -0.008 0.000 2.797 160 I HA 0.869 5.039 4.170 -0.000 0.000 0.307 160 I C -0.336 175.755 176.117 -0.042 0.000 1.033 160 I CA -1.408 59.873 61.300 -0.031 0.000 1.071 160 I CB 1.829 39.809 38.000 -0.034 0.000 1.255 160 I HN -0.116 nan 8.210 nan 0.000 0.445 161 K N 3.001 123.353 120.400 -0.081 0.000 2.203 161 K HA 0.762 5.082 4.320 -0.000 0.000 0.251 161 K C -1.436 175.071 176.600 -0.155 0.000 0.944 161 K CA -0.955 55.276 56.287 -0.093 0.000 0.829 161 K CB 2.894 35.343 32.500 -0.084 0.000 1.125 161 K HN 0.459 nan 8.250 nan 0.000 0.430 162 V N 2.338 122.152 119.914 -0.167 0.000 2.525 162 V HA 0.364 4.484 4.120 -0.000 0.000 0.299 162 V C -0.922 175.031 176.094 -0.237 0.000 1.034 162 V CA -0.857 61.300 62.300 -0.240 0.000 0.863 162 V CB 1.891 33.605 31.823 -0.182 0.000 0.999 162 V HN 0.479 nan 8.190 nan 0.000 0.423 163 V N 6.214 125.980 119.914 -0.247 0.000 2.760 163 V HA 0.619 4.739 4.120 -0.000 0.000 0.309 163 V C -0.722 175.175 176.094 -0.329 0.000 1.077 163 V CA -0.440 61.750 62.300 -0.183 0.000 0.910 163 V CB 2.322 34.147 31.823 0.004 0.000 1.008 163 V HN 0.736 nan 8.190 nan 0.000 0.424 164 I N 6.289 126.651 120.570 -0.346 0.000 2.548 164 I HA 0.442 4.612 4.170 -0.000 0.000 0.287 164 I C -2.679 173.244 176.117 -0.323 0.000 1.103 164 I CA -1.573 59.414 61.300 -0.522 0.000 1.049 164 I CB 3.064 40.704 38.000 -0.601 0.000 1.232 164 I HN 0.443 nan 8.210 nan 0.000 0.429 165 P HA 0.367 nan 4.420 nan 0.000 0.283 165 P C -0.520 176.745 177.300 -0.059 0.000 1.271 165 P CA -0.661 62.379 63.100 -0.100 0.000 0.841 165 P CB 1.504 33.193 31.700 -0.018 0.000 1.122 166 R N -0.416 120.124 120.500 0.065 0.000 2.437 166 R HA 0.345 4.685 4.340 -0.000 0.000 0.257 166 R C 0.190 176.692 176.300 0.336 0.000 0.927 166 R CA -0.161 56.018 56.100 0.133 0.000 1.078 166 R CB 0.052 30.381 30.300 0.048 0.000 1.161 166 R HN 0.536 nan 8.270 nan 0.000 0.529 167 S N -1.483 114.375 115.700 0.264 0.000 2.611 167 S HA 0.374 4.844 4.470 -0.000 0.000 0.268 167 S C -2.656 172.058 174.600 0.191 0.000 1.156 167 S CA -1.258 57.132 58.200 0.316 0.000 0.817 167 S CB 2.225 65.792 63.200 0.611 0.000 1.122 167 S HN -0.225 nan 8.310 nan 0.000 0.466 168 P HA 0.002 nan 4.420 nan 0.000 0.215 168 P C 1.299 178.724 177.300 0.209 0.000 1.157 168 P CA 0.955 64.127 63.100 0.120 0.000 0.868 168 P CB -0.134 31.601 31.700 0.058 0.000 0.788 169 F N 0.596 120.655 119.950 0.181 0.000 2.095 169 F HA -0.234 4.292 4.527 -0.000 0.000 0.298 169 F C 2.213 178.167 175.800 0.257 0.000 1.104 169 F CA 1.656 59.792 58.000 0.227 0.000 1.232 169 F CB -0.651 38.459 39.000 0.183 0.000 0.987 169 F HN -0.154 nan 8.300 nan 0.000 0.475 170 Q N 0.409 120.436 119.800 0.378 0.000 2.084 170 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 170 Q C 2.538 178.611 176.000 0.122 0.000 0.978 170 Q CA 1.452 57.405 55.803 0.250 0.000 0.844 170 Q CB -1.012 27.886 28.738 0.265 0.000 0.898 170 Q HN 0.558 nan 8.270 nan 0.000 0.426 171 A N 1.588 124.494 122.820 0.144 0.000 1.902 171 A HA -0.222 4.097 4.320 -0.000 0.000 0.217 171 A C 2.154 179.761 177.584 0.037 0.000 1.181 171 A CA 1.897 54.062 52.037 0.215 0.000 0.623 171 A CB -0.452 18.672 19.000 0.206 0.000 0.818 171 A HN 0.327 nan 8.150 nan 0.000 0.443 172 K N -0.624 119.713 120.400 -0.104 0.000 2.057 172 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 172 K C 2.000 178.244 176.600 -0.593 0.000 1.049 172 K CA 1.530 57.627 56.287 -0.317 0.000 0.931 172 K CB -0.583 31.752 32.500 -0.274 0.000 0.714 172 K HN 0.334 nan 8.250 nan 0.000 0.440 173 G N 1.131 109.512 108.800 -0.698 0.000 2.402 173 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.216 173 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.216 173 G C 1.476 176.141 174.900 -0.391 0.000 1.162 173 G CA 0.675 45.316 45.100 -0.765 0.000 0.777 173 G HN 0.224 nan 8.290 nan 0.000 0.539 174 L N -0.375 120.720 121.223 -0.213 0.000 2.109 174 L HA 0.064 4.404 4.340 -0.000 0.000 0.207 174 L C 2.617 179.272 176.870 -0.359 0.000 1.086 174 L CA 0.187 54.951 54.840 -0.127 0.000 0.760 174 L CB -0.315 41.824 42.059 0.132 0.000 0.910 174 L HN 0.198 nan 8.230 nan 0.000 0.437 175 L N -0.096 120.727 121.223 -0.667 0.000 2.056 175 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 175 L C 2.275 178.781 176.870 -0.608 0.000 1.078 175 L CA 1.715 55.913 54.840 -1.070 0.000 0.749 175 L CB -0.438 40.967 42.059 -1.089 0.000 0.901 175 L HN 0.100 nan 8.230 nan 0.000 0.433 176 L N -1.254 119.676 121.223 -0.489 0.000 2.083 176 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 176 L C 2.486 179.170 176.870 -0.310 0.000 1.083 176 L CA 1.356 55.965 54.840 -0.386 0.000 0.752 176 L CB -0.600 41.213 42.059 -0.410 0.000 0.899 176 L HN 0.218 nan 8.230 nan 0.000 0.433 177 S N -1.171 114.354 115.700 -0.291 0.000 2.382 177 S HA -0.201 4.269 4.470 -0.000 0.000 0.228 177 S C 2.130 176.611 174.600 -0.198 0.000 1.027 177 S CA 1.401 59.479 58.200 -0.203 0.000 0.991 177 S CB -0.408 62.700 63.200 -0.153 0.000 0.823 177 S HN 0.472 nan 8.310 nan 0.000 0.469 178 C N 1.212 120.359 119.300 -0.255 0.000 2.432 178 C HA 0.009 4.468 4.460 -0.000 0.000 0.277 178 C C 2.426 177.283 174.990 -0.221 0.000 1.249 178 C CA 0.323 59.201 59.018 -0.233 0.000 1.725 178 C CB -1.310 26.249 27.740 -0.301 0.000 2.028 178 C HN 0.559 nan 8.230 nan 0.000 0.477 179 I N 0.685 121.097 120.570 -0.263 0.000 2.226 179 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 179 I C 2.330 178.347 176.117 -0.167 0.000 1.100 179 I CA 1.714 62.882 61.300 -0.220 0.000 1.374 179 I CB -0.449 37.406 38.000 -0.242 0.000 1.057 179 I HN 0.461 nan 8.210 nan 0.000 0.413 180 E N -0.052 120.052 120.200 -0.161 0.000 2.385 180 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 180 E C 0.450 176.989 176.600 -0.101 0.000 1.013 180 E CA -0.058 56.267 56.400 -0.124 0.000 0.866 180 E CB 0.016 29.642 29.700 -0.123 0.000 0.832 180 E HN 0.391 nan 8.360 nan 0.000 0.500 181 D N 0.810 121.146 120.400 -0.107 0.000 2.423 181 D HA -0.042 4.598 4.640 -0.000 0.000 0.238 181 D C 0.257 176.513 176.300 -0.073 0.000 1.142 181 D CA 0.153 54.102 54.000 -0.084 0.000 0.884 181 D CB 0.676 41.422 40.800 -0.090 0.000 1.199 181 D HN -0.289 nan 8.370 nan 0.000 0.438 182 K N 2.812 123.179 120.400 -0.054 0.000 2.862 182 K HA 0.242 4.562 4.320 -0.000 0.000 0.229 182 K C -0.654 175.925 176.600 -0.036 0.000 1.107 182 K CA -0.220 56.041 56.287 -0.044 0.000 1.222 182 K CB -0.636 31.844 32.500 -0.032 0.000 1.067 182 K HN 0.367 nan 8.250 nan 0.000 0.464 183 N N 0.962 119.634 118.700 -0.047 0.000 2.277 183 N HA 0.296 5.036 4.740 -0.000 0.000 0.286 183 N C -2.984 172.490 175.510 -0.061 0.000 1.140 183 N CA -1.513 51.514 53.050 -0.039 0.000 0.799 183 N CB 2.653 41.119 38.487 -0.034 0.000 1.596 183 N HN -0.114 nan 8.380 nan 0.000 0.473 184 P HA 0.141 nan 4.420 nan 0.000 0.267 184 P C -0.508 176.726 177.300 -0.110 0.000 1.205 184 P CA 0.028 63.078 63.100 -0.084 0.000 0.765 184 P CB 0.315 31.975 31.700 -0.067 0.000 0.828 185 C N 4.653 123.866 119.300 -0.144 0.000 2.563 185 C HA 0.552 5.012 4.460 -0.000 0.000 0.314 185 C C 0.458 175.302 174.990 -0.243 0.000 1.199 185 C CA -0.502 58.411 59.018 -0.174 0.000 1.564 185 C CB 0.958 28.604 27.740 -0.156 0.000 2.173 185 C HN 0.483 nan 8.230 nan 0.000 0.485 186 I N 2.729 123.092 120.570 -0.344 0.000 2.354 186 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 186 I C -0.756 175.046 176.117 -0.525 0.000 0.989 186 I CA -0.177 60.790 61.300 -0.555 0.000 1.188 186 I CB 1.002 38.457 38.000 -0.909 0.000 1.342 186 I HN 0.503 nan 8.210 nan 0.000 0.457 187 F N 7.630 127.214 119.950 -0.611 0.000 2.403 187 F HA 0.536 5.063 4.527 -0.000 0.000 0.355 187 F C -1.190 174.350 175.800 -0.433 0.000 1.119 187 F CA -0.782 56.942 58.000 -0.460 0.000 1.007 187 F CB 0.707 39.526 39.000 -0.302 0.000 1.194 187 F HN 0.128 nan 8.300 nan 0.000 0.443 188 F N 3.992 123.504 119.950 -0.730 0.000 2.415 188 F HA 0.386 4.913 4.527 -0.000 0.000 0.348 188 F C 0.045 175.338 175.800 -0.844 0.000 1.119 188 F CA -0.906 56.698 58.000 -0.661 0.000 1.069 188 F CB 1.327 39.811 39.000 -0.860 0.000 1.124 188 F HN 0.400 nan 8.300 nan 0.000 0.472 189 E N 5.133 125.147 120.200 -0.311 0.000 2.113 189 E HA 0.286 4.636 4.350 -0.000 0.000 0.273 189 E C -2.501 173.876 176.600 -0.372 0.000 0.924 189 E CA -2.139 54.020 56.400 -0.402 0.000 0.764 189 E CB 1.200 30.776 29.700 -0.207 0.000 1.104 189 E HN 0.219 nan 8.360 nan 0.000 0.406 190 P HA -0.059 nan 4.420 nan 0.000 0.269 190 P C 0.211 177.219 177.300 -0.486 0.000 1.263 190 P CA 0.114 63.150 63.100 -0.108 0.000 0.813 190 P CB 0.358 32.061 31.700 0.005 0.000 0.868 191 K N 3.412 123.486 120.400 -0.543 0.000 2.288 191 K HA -0.096 4.224 4.320 -0.000 0.000 0.201 191 K C 1.473 177.869 176.600 -0.340 0.000 1.048 191 K CA 0.878 56.669 56.287 -0.828 0.000 0.956 191 K CB -0.574 31.497 32.500 -0.715 0.000 0.746 191 K HN 0.207 nan 8.250 nan 0.000 0.461 192 I N 1.819 122.276 120.570 -0.187 0.000 2.567 192 I HA -0.131 4.039 4.170 -0.000 0.000 0.257 192 I C 1.590 177.704 176.117 -0.006 0.000 1.184 192 I CA 1.063 62.343 61.300 -0.032 0.000 1.451 192 I CB 0.049 38.029 38.000 -0.033 0.000 1.089 192 I HN 0.188 nan 8.210 nan 0.000 0.441 193 L N -1.399 119.736 121.223 -0.148 0.000 2.558 193 L HA -0.042 4.298 4.340 -0.000 0.000 0.225 193 L C 1.908 178.770 176.870 -0.013 0.000 1.128 193 L CA -0.012 54.763 54.840 -0.110 0.000 0.868 193 L CB -0.646 41.294 42.059 -0.197 0.000 1.006 193 L HN 0.169 nan 8.230 nan 0.000 0.454 194 Y N 0.921 121.230 120.300 0.015 0.000 2.151 194 Y HA -0.235 4.315 4.550 -0.000 0.000 0.284 194 Y C 2.666 178.668 175.900 0.169 0.000 1.166 194 Y CA 1.446 59.614 58.100 0.114 0.000 1.163 194 Y CB -0.240 38.329 38.460 0.183 0.000 0.974 194 Y HN 0.088 nan 8.280 nan 0.000 0.511 195 R N -1.667 119.038 120.500 0.341 0.000 2.225 195 R HA 0.229 4.569 4.340 -0.000 0.000 0.194 195 R C 2.282 178.631 176.300 0.082 0.000 0.957 195 R CA 0.610 56.842 56.100 0.220 0.000 1.042 195 R CB -0.069 30.402 30.300 0.285 0.000 1.004 195 R HN 0.210 nan 8.270 nan 0.000 0.509 196 A N 1.671 124.541 122.820 0.082 0.000 1.854 196 A HA 0.144 4.464 4.320 -0.000 0.000 0.214 196 A C 1.193 178.723 177.584 -0.090 0.000 1.192 196 A CA 1.100 53.167 52.037 0.051 0.000 0.611 196 A CB -0.220 18.893 19.000 0.188 0.000 0.832 196 A HN 0.272 nan 8.150 nan 0.000 0.442 197 A N -0.182 122.471 122.820 -0.279 0.000 2.302 197 A HA 0.629 4.949 4.320 -0.000 0.000 0.295 197 A C 0.059 177.293 177.584 -0.584 0.000 1.235 197 A CA 0.317 51.814 52.037 -0.900 0.000 0.876 197 A CB -0.280 17.923 19.000 -1.329 0.000 1.133 197 A HN 1.357 nan 8.150 nan 0.000 0.533 198 A N 3.470 126.074 122.820 -0.361 0.000 2.374 198 A HA 0.781 5.101 4.320 -0.000 0.000 0.305 198 A C -0.423 177.234 177.584 0.122 0.000 1.053 198 A CA -0.289 51.693 52.037 -0.091 0.000 0.726 198 A CB 0.983 19.958 19.000 -0.041 0.000 1.229 198 A HN 1.063 nan 8.150 nan 0.000 0.431 199 E N 1.391 121.672 120.200 0.134 0.000 2.449 199 E HA 0.421 4.770 4.350 -0.000 0.000 0.278 199 E C -1.300 175.387 176.600 0.145 0.000 1.059 199 E CA -1.033 55.486 56.400 0.199 0.000 0.854 199 E CB 0.573 30.473 29.700 0.333 0.000 1.465 199 E HN 0.342 nan 8.360 nan 0.000 0.462 200 E N 0.543 120.822 120.200 0.131 0.000 2.344 200 E HA 0.296 4.646 4.350 -0.000 0.000 0.270 200 E C -0.720 176.001 176.600 0.202 0.000 1.021 200 E CA -0.104 56.368 56.400 0.121 0.000 0.887 200 E CB 1.551 31.297 29.700 0.078 0.000 0.997 200 E HN 0.310 nan 8.360 nan 0.000 0.429 201 V N 5.666 125.688 119.914 0.179 0.000 2.623 201 V HA 0.226 4.345 4.120 -0.000 0.000 0.304 201 V C -2.356 173.826 176.094 0.147 0.000 1.054 201 V CA -2.175 60.259 62.300 0.223 0.000 0.882 201 V CB 2.156 34.083 31.823 0.174 0.000 1.002 201 V HN 0.483 nan 8.190 nan 0.000 0.424 202 P HA 0.107 nan 4.420 nan 0.000 0.264 202 P C 0.744 178.116 177.300 0.120 0.000 1.183 202 P CA 0.039 63.182 63.100 0.072 0.000 0.763 202 P CB 0.529 32.165 31.700 -0.106 0.000 0.807 203 I N 0.916 121.538 120.570 0.087 0.000 2.439 203 I HA -0.055 4.115 4.170 -0.000 0.000 0.251 203 I C 1.234 177.390 176.117 0.065 0.000 1.139 203 I CA 1.423 62.764 61.300 0.068 0.000 1.438 203 I CB -1.008 37.024 38.000 0.053 0.000 1.085 203 I HN 0.370 nan 8.210 nan 0.000 0.427 204 E N 1.707 121.954 120.200 0.079 0.000 2.283 204 E HA 0.311 4.661 4.350 -0.000 0.000 0.267 204 E C -2.143 174.504 176.600 0.079 0.000 1.045 204 E CA -2.401 54.037 56.400 0.064 0.000 0.884 204 E CB 0.212 29.952 29.700 0.067 0.000 1.106 204 E HN 0.030 nan 8.360 nan 0.000 0.408 205 P HA 0.084 nan 4.420 nan 0.000 0.271 205 P C -0.913 176.355 177.300 -0.054 0.000 1.218 205 P CA 0.203 63.254 63.100 -0.082 0.000 0.780 205 P CB 0.139 31.772 31.700 -0.111 0.000 0.901 206 Y N -1.219 118.891 120.300 -0.317 0.000 2.624 206 Y HA 0.602 5.152 4.550 -0.000 0.000 0.334 206 Y C -1.464 174.217 175.900 -0.364 0.000 1.155 206 Y CA -1.374 56.449 58.100 -0.462 0.000 1.046 206 Y CB 0.622 38.466 38.460 -1.026 0.000 1.316 206 Y HN 0.181 nan 8.280 nan 0.000 0.457 207 N N 1.415 119.981 118.700 -0.223 0.000 2.314 207 N HA 0.699 5.438 4.740 -0.000 0.000 0.304 207 N C -1.589 173.899 175.510 -0.037 0.000 1.073 207 N CA -0.653 52.279 53.050 -0.197 0.000 0.822 207 N CB 2.390 40.808 38.487 -0.115 0.000 1.280 207 N HN 0.664 nan 8.380 nan 0.000 0.489 208 I N 2.104 122.636 120.570 -0.062 0.000 2.404 208 I HA 0.410 4.580 4.170 -0.000 0.000 0.293 208 I C -2.142 173.984 176.117 0.014 0.000 0.992 208 I CA -2.229 59.098 61.300 0.045 0.000 1.149 208 I CB 1.987 40.032 38.000 0.074 0.000 1.315 208 I HN 0.277 nan 8.210 nan 0.000 0.446 209 P HA 0.195 nan 4.420 nan 0.000 0.271 209 P C -0.683 176.626 177.300 0.015 0.000 1.218 209 P CA -0.154 62.958 63.100 0.020 0.000 0.780 209 P CB 0.783 32.504 31.700 0.036 0.000 0.901 210 L N 1.304 122.524 121.223 -0.005 0.000 2.439 210 L HA 0.172 4.512 4.340 -0.000 0.000 0.261 210 L C 1.074 177.947 176.870 0.005 0.000 1.153 210 L CA -0.383 54.453 54.840 -0.007 0.000 0.808 210 L CB -0.049 41.992 42.059 -0.030 0.000 1.126 210 L HN 0.504 nan 8.230 nan 0.000 0.460 211 S N 0.460 116.167 115.700 0.012 0.000 3.672 211 S HA -0.146 4.324 4.470 -0.000 0.000 0.319 211 S C -0.276 174.346 174.600 0.037 0.000 1.151 211 S CA 0.548 58.764 58.200 0.026 0.000 0.911 211 S CB -1.103 62.101 63.200 0.008 0.000 0.939 211 S HN 0.657 nan 8.310 nan 0.000 0.524 212 Q N -0.264 119.566 119.800 0.050 0.000 2.294 212 Q HA 0.672 5.012 4.340 -0.000 0.000 0.264 212 Q C -0.082 175.968 176.000 0.083 0.000 0.992 212 Q CA 0.011 55.851 55.803 0.060 0.000 0.747 212 Q CB 2.043 30.813 28.738 0.054 0.000 1.262 212 Q HN 0.458 nan 8.270 nan 0.000 0.452 213 A N 2.282 125.164 122.820 0.103 0.000 2.313 213 A HA 0.415 4.735 4.320 -0.000 0.000 0.261 213 A C -0.165 177.481 177.584 0.104 0.000 1.090 213 A CA -0.148 51.962 52.037 0.123 0.000 0.807 213 A CB 0.633 19.727 19.000 0.157 0.000 1.055 213 A HN 0.688 nan 8.150 nan 0.000 0.492 214 E N 0.724 120.987 120.200 0.105 0.000 2.191 214 E HA 0.472 4.822 4.350 -0.000 0.000 0.263 214 E C -1.576 175.071 176.600 0.078 0.000 0.881 214 E CA -0.620 55.834 56.400 0.089 0.000 0.757 214 E CB 1.547 31.304 29.700 0.096 0.000 1.147 214 E HN 0.375 nan 8.360 nan 0.000 0.414 215 V N 7.377 127.329 119.914 0.064 0.000 2.397 215 V HA 0.040 4.160 4.120 -0.000 0.000 0.262 215 V C 1.300 177.417 176.094 0.038 0.000 1.047 215 V CA 0.274 62.605 62.300 0.051 0.000 1.003 215 V CB 0.076 31.925 31.823 0.044 0.000 1.037 215 V HN 0.695 nan 8.190 nan 0.000 0.480 216 I N 1.599 122.188 120.570 0.032 0.000 3.427 216 I HA 0.299 4.469 4.170 -0.000 0.000 0.288 216 I C 0.733 176.855 176.117 0.008 0.000 1.249 216 I CA 0.577 61.888 61.300 0.019 0.000 1.421 216 I CB 0.273 38.283 38.000 0.017 0.000 1.086 216 I HN 0.629 nan 8.210 nan 0.000 0.448 217 Q N 2.148 121.954 119.800 0.011 0.000 2.263 217 Q HA 0.330 4.670 4.340 -0.000 0.000 0.262 217 Q C -1.228 174.777 176.000 0.009 0.000 0.984 217 Q CA -0.523 55.283 55.803 0.005 0.000 0.813 217 Q CB 2.067 30.805 28.738 0.001 0.000 1.299 217 Q HN 0.344 nan 8.270 nan 0.000 0.428 218 E N 1.186 121.390 120.200 0.008 0.000 2.366 218 E HA 0.598 4.948 4.350 -0.000 0.000 0.266 218 E C -0.244 176.361 176.600 0.008 0.000 1.051 218 E CA 0.030 56.435 56.400 0.010 0.000 0.884 218 E CB 1.314 31.019 29.700 0.008 0.000 1.006 218 E HN 0.714 nan 8.360 nan 0.000 0.417 219 G N -0.385 108.421 108.800 0.010 0.000 2.623 219 G HA2 0.275 4.234 3.960 -0.000 0.000 0.290 219 G HA3 0.275 4.234 3.960 -0.000 0.000 0.290 219 G C -0.141 174.764 174.900 0.009 0.000 1.437 219 G CA -0.325 44.780 45.100 0.009 0.000 0.798 219 G HN 0.442 nan 8.290 nan 0.000 0.488 220 S N -1.553 114.151 115.700 0.008 0.000 2.559 220 S HA 0.210 4.680 4.470 -0.000 0.000 0.226 220 S C 0.417 175.020 174.600 0.005 0.000 1.030 220 S CA 0.469 58.673 58.200 0.007 0.000 0.956 220 S CB 0.641 63.844 63.200 0.006 0.000 0.900 220 S HN 0.361 nan 8.310 nan 0.000 0.510 221 D N 1.018 121.420 120.400 0.004 0.000 2.379 221 D HA 0.329 4.969 4.640 -0.000 0.000 0.218 221 D C 0.205 176.503 176.300 -0.003 0.000 1.006 221 D CA 0.541 54.541 54.000 0.001 0.000 0.893 221 D CB 1.317 42.119 40.800 0.003 0.000 1.019 221 D HN 0.321 nan 8.370 nan 0.000 0.503 222 V N 0.267 120.180 119.914 -0.002 0.000 3.048 222 V HA 0.340 4.460 4.120 -0.000 0.000 0.303 222 V C -1.426 174.668 176.094 0.000 0.000 1.214 222 V CA -0.429 61.867 62.300 -0.007 0.000 0.984 222 V CB 2.348 34.161 31.823 -0.016 0.000 1.054 222 V HN -0.085 nan 8.190 nan 0.000 0.430 223 T N 7.220 121.775 114.554 0.003 0.000 2.795 223 T HA 0.675 5.025 4.350 -0.000 0.000 0.282 223 T C -0.577 174.129 174.700 0.010 0.000 0.980 223 T CA -0.198 61.911 62.100 0.016 0.000 1.012 223 T CB 0.809 69.695 68.868 0.030 0.000 0.936 223 T HN 0.543 nan 8.240 nan 0.000 0.457 224 L N 3.203 124.433 121.223 0.013 0.000 2.341 224 L HA 0.763 5.103 4.340 -0.000 0.000 0.278 224 L C -0.719 176.165 176.870 0.023 0.000 1.005 224 L CA -1.140 53.700 54.840 0.001 0.000 0.818 224 L CB 1.841 43.892 42.059 -0.012 0.000 1.259 224 L HN 0.301 nan 8.230 nan 0.000 0.418 225 V N 2.000 121.929 119.914 0.025 0.000 2.588 225 V HA 0.942 5.062 4.120 -0.000 0.000 0.304 225 V C -0.078 176.030 176.094 0.023 0.000 1.042 225 V CA -0.252 62.099 62.300 0.086 0.000 0.877 225 V CB 1.629 33.549 31.823 0.162 0.000 0.996 225 V HN 0.988 nan 8.190 nan 0.000 0.425 226 A N 3.844 126.694 122.820 0.051 0.000 2.524 226 A HA 1.037 5.357 4.320 -0.000 0.000 0.303 226 A C -2.202 175.464 177.584 0.137 0.000 1.195 226 A CA -0.533 51.402 52.037 -0.169 0.000 0.651 226 A CB 1.612 20.466 19.000 -0.244 0.000 1.323 226 A HN 1.396 nan 8.150 nan 0.000 0.479 227 W N -2.560 118.770 121.300 0.050 0.000 3.074 227 W HA 0.653 5.313 4.660 -0.000 0.000 0.332 227 W C 0.405 176.918 176.519 -0.011 0.000 1.253 227 W CA -0.410 56.928 57.345 -0.011 0.000 1.180 227 W CB 0.183 29.618 29.460 -0.041 0.000 1.445 227 W HN 2.356 nan 8.180 nan 0.000 0.573 228 G N 0.687 109.551 108.800 0.106 0.000 2.564 228 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.273 228 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.273 228 G C 0.666 175.598 174.900 0.053 0.000 1.242 228 G CA 1.028 46.142 45.100 0.023 0.000 0.951 228 G HN 1.152 nan 8.290 nan 0.000 0.564 229 T N 0.353 114.984 114.554 0.129 0.000 2.849 229 T HA -0.122 4.228 4.350 -0.000 0.000 0.270 229 T C 2.218 176.939 174.700 0.035 0.000 1.066 229 T CA 2.226 64.350 62.100 0.040 0.000 1.130 229 T CB -0.154 68.642 68.868 -0.120 0.000 0.864 229 T HN 0.652 nan 8.240 nan 0.000 0.481 230 Q N 0.874 120.685 119.800 0.018 0.000 2.364 230 Q HA 0.001 4.341 4.340 -0.000 0.000 0.207 230 Q C 1.999 177.945 176.000 -0.089 0.000 0.970 230 Q CA 0.597 56.381 55.803 -0.032 0.000 0.888 230 Q CB -0.561 28.096 28.738 -0.135 0.000 0.951 230 Q HN 0.379 nan 8.270 nan 0.000 0.469 231 V N 0.492 120.309 119.914 -0.161 0.000 2.392 231 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 231 V C 1.949 177.902 176.094 -0.236 0.000 1.059 231 V CA 2.064 64.231 62.300 -0.222 0.000 1.051 231 V CB -0.746 30.896 31.823 -0.302 0.000 0.658 231 V HN 0.542 nan 8.190 nan 0.000 0.455 232 H N -0.592 118.517 119.070 0.064 0.000 2.423 232 H HA -0.028 4.528 4.556 -0.000 0.000 0.297 232 H C 2.398 177.772 175.328 0.077 0.000 1.075 232 H CA 1.580 57.684 56.048 0.094 0.000 1.342 232 H CB -0.377 29.509 29.762 0.206 0.000 1.395 232 H HN 0.344 nan 8.280 nan 0.000 0.530 233 V N 2.272 122.279 119.914 0.156 0.000 2.295 233 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 233 V C 2.688 178.790 176.094 0.013 0.000 1.049 233 V CA 1.974 64.331 62.300 0.095 0.000 1.024 233 V CB -0.650 31.231 31.823 0.097 0.000 0.648 233 V HN 0.429 nan 8.190 nan 0.000 0.447 234 I N -1.240 119.321 120.570 -0.015 0.000 2.761 234 I HA -0.065 4.105 4.170 -0.000 0.000 0.261 234 I C 2.513 178.619 176.117 -0.018 0.000 1.198 234 I CA 1.347 62.629 61.300 -0.030 0.000 1.482 234 I CB -0.512 37.460 38.000 -0.047 0.000 1.100 234 I HN 0.096 nan 8.210 nan 0.000 0.445 235 R N 1.633 122.129 120.500 -0.006 0.000 2.075 235 R HA -0.201 4.139 4.340 -0.000 0.000 0.232 235 R C 2.334 178.629 176.300 -0.008 0.000 1.126 235 R CA 1.888 57.989 56.100 0.000 0.000 0.963 235 R CB -0.206 30.106 30.300 0.020 0.000 0.858 235 R HN 0.557 nan 8.270 nan 0.000 0.435 236 E N -0.402 119.792 120.200 -0.010 0.000 2.106 236 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 236 E C 1.758 178.308 176.600 -0.084 0.000 0.984 236 E CA 1.112 57.480 56.400 -0.053 0.000 0.806 236 E CB 0.198 29.858 29.700 -0.065 0.000 0.750 236 E HN 0.198 nan 8.360 nan 0.000 0.458 237 V N 1.073 120.950 119.914 -0.062 0.000 2.407 237 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 237 V C 2.391 178.496 176.094 0.019 0.000 1.055 237 V CA 1.717 64.001 62.300 -0.028 0.000 1.049 237 V CB -0.659 31.162 31.823 -0.003 0.000 0.662 237 V HN 0.441 nan 8.190 nan 0.000 0.455 238 A N -0.718 122.104 122.820 0.003 0.000 1.933 238 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 238 A C 2.564 180.152 177.584 0.007 0.000 1.175 238 A CA 2.278 54.321 52.037 0.011 0.000 0.628 238 A CB -0.734 18.266 19.000 0.001 0.000 0.814 238 A HN 0.495 nan 8.150 nan 0.000 0.444 239 S N -0.868 114.823 115.700 -0.016 0.000 2.368 239 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 239 S C 2.107 176.687 174.600 -0.033 0.000 1.029 239 S CA 1.725 59.909 58.200 -0.027 0.000 0.988 239 S CB -0.429 62.745 63.200 -0.045 0.000 0.838 239 S HN 0.530 nan 8.310 nan 0.000 0.462 240 M N 1.041 120.602 119.600 -0.066 0.000 2.117 240 M HA -0.050 4.430 4.480 -0.000 0.000 0.262 240 M C 2.462 178.788 176.300 0.044 0.000 1.065 240 M CA 1.609 56.838 55.300 -0.118 0.000 1.114 240 M CB -0.509 31.896 32.600 -0.325 0.000 1.361 240 M HN 0.478 nan 8.290 nan 0.000 0.408 241 A N 0.204 123.115 122.820 0.152 0.000 1.898 241 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 241 A C 2.185 179.834 177.584 0.109 0.000 1.181 241 A CA 1.762 53.922 52.037 0.204 0.000 0.620 241 A CB -0.628 18.451 19.000 0.132 0.000 0.819 241 A HN 0.435 nan 8.150 nan 0.000 0.442 242 K N -0.223 120.212 120.400 0.058 0.000 2.026 242 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 242 K C 2.110 178.731 176.600 0.036 0.000 1.048 242 K CA 1.858 58.167 56.287 0.036 0.000 0.929 242 K CB -0.194 32.317 32.500 0.017 0.000 0.713 242 K HN 0.631 nan 8.250 nan 0.000 0.439 243 E N 0.457 120.673 120.200 0.026 0.000 2.028 243 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 243 E C 1.713 178.335 176.600 0.037 0.000 0.988 243 E CA 1.475 57.886 56.400 0.018 0.000 0.799 243 E CB 0.195 29.892 29.700 -0.005 0.000 0.755 243 E HN 0.236 nan 8.360 nan 0.000 0.447 244 K N -0.461 119.976 120.400 0.062 0.000 2.211 244 K HA 0.063 4.383 4.320 -0.000 0.000 0.201 244 K C 1.789 178.462 176.600 0.121 0.000 1.052 244 K CA 0.706 57.051 56.287 0.097 0.000 0.973 244 K CB 0.339 32.916 32.500 0.130 0.000 0.766 244 K HN 0.195 nan 8.250 nan 0.000 0.466 245 L N -0.900 120.400 121.223 0.127 0.000 2.817 245 L HA 0.295 4.635 4.340 -0.000 0.000 0.248 245 L C 0.767 177.672 176.870 0.058 0.000 1.133 245 L CA -0.065 54.833 54.840 0.097 0.000 0.935 245 L CB 0.772 42.891 42.059 0.100 0.000 1.266 245 L HN 0.273 nan 8.230 nan 0.000 0.535 246 G N 1.556 110.386 108.800 0.051 0.000 2.249 246 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.273 246 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.273 246 G C -0.021 174.896 174.900 0.029 0.000 1.036 246 G CA 0.263 45.383 45.100 0.033 0.000 0.824 246 G HN 0.137 nan 8.290 nan 0.000 0.504 247 V N 0.272 120.207 119.914 0.035 0.000 2.435 247 V HA 0.678 4.798 4.120 -0.000 0.000 0.290 247 V C 0.652 176.759 176.094 0.022 0.000 1.030 247 V CA 0.067 62.382 62.300 0.025 0.000 0.881 247 V CB 1.887 33.725 31.823 0.024 0.000 0.983 247 V HN 0.525 nan 8.190 nan 0.000 0.445 248 S N 4.682 120.391 115.700 0.014 0.000 2.410 248 S HA 0.392 4.862 4.470 -0.000 0.000 0.304 248 S C -0.400 174.206 174.600 0.009 0.000 1.095 248 S CA -0.487 57.720 58.200 0.011 0.000 1.089 248 S CB -0.058 63.147 63.200 0.009 0.000 0.968 248 S HN 0.807 nan 8.310 nan 0.000 0.480 249 C N 4.251 123.556 119.300 0.009 0.000 2.411 249 C HA 0.556 5.016 4.460 -0.000 0.000 0.330 249 C C 0.255 175.250 174.990 0.009 0.000 1.224 249 C CA -0.869 58.154 59.018 0.008 0.000 1.770 249 C CB 0.634 28.378 27.740 0.008 0.000 2.297 249 C HN 0.924 nan 8.230 nan 0.000 0.507 250 E N 1.441 121.647 120.200 0.011 0.000 2.146 250 E HA 0.528 4.877 4.350 -0.000 0.000 0.282 250 E C -1.222 175.389 176.600 0.019 0.000 0.989 250 E CA -0.183 56.227 56.400 0.016 0.000 0.799 250 E CB 0.789 30.502 29.700 0.021 0.000 1.088 250 E HN 0.532 nan 8.360 nan 0.000 0.397 251 V N 6.835 126.760 119.914 0.019 0.000 2.384 251 V HA 0.401 4.521 4.120 -0.000 0.000 0.287 251 V C -0.118 175.996 176.094 0.033 0.000 1.020 251 V CA -0.577 61.734 62.300 0.018 0.000 0.850 251 V CB 1.133 32.960 31.823 0.005 0.000 0.987 251 V HN 0.668 nan 8.190 nan 0.000 0.436 252 I N 3.542 124.141 120.570 0.049 0.000 2.436 252 I HA 0.399 4.569 4.170 -0.000 0.000 0.289 252 I C -0.864 175.313 176.117 0.099 0.000 1.010 252 I CA -0.560 60.788 61.300 0.080 0.000 1.098 252 I CB 2.196 40.260 38.000 0.106 0.000 1.266 252 I HN 0.499 nan 8.210 nan 0.000 0.434 253 D N 5.331 125.792 120.400 0.102 0.000 2.313 253 D HA 0.149 4.789 4.640 -0.000 0.000 0.239 253 D C 0.448 176.855 176.300 0.180 0.000 1.142 253 D CA -0.339 53.739 54.000 0.131 0.000 0.847 253 D CB 1.668 42.520 40.800 0.087 0.000 1.082 253 D HN 0.392 nan 8.370 nan 0.000 0.480 254 L N 5.490 126.876 121.223 0.271 0.000 2.109 254 L HA 0.002 4.342 4.340 -0.000 0.000 0.207 254 L C 1.771 178.720 176.870 0.132 0.000 1.086 254 L CA 1.477 56.461 54.840 0.241 0.000 0.760 254 L CB -0.194 42.041 42.059 0.294 0.000 0.910 254 L HN 0.655 nan 8.230 nan 0.000 0.437 255 R N -2.663 117.897 120.500 0.099 0.000 1.242 255 R HA -0.199 4.141 4.340 -0.000 0.000 0.031 255 R C 0.316 176.571 176.300 -0.075 0.000 0.958 255 R CA 1.815 57.928 56.100 0.022 0.000 1.982 255 R CB -2.504 27.830 30.300 0.057 0.000 0.179 255 R HN 0.406 nan 8.270 nan 0.000 0.729 256 T N 1.679 116.197 114.554 -0.060 0.000 2.771 256 T HA 0.431 4.781 4.350 -0.000 0.000 0.281 256 T C 1.258 175.835 174.700 -0.206 0.000 0.982 256 T CA -0.597 61.433 62.100 -0.117 0.000 0.978 256 T CB 1.660 70.508 68.868 -0.034 0.000 0.930 256 T HN 0.125 nan 8.240 nan 0.000 0.447 257 I N 2.889 123.214 120.570 -0.408 0.000 2.277 257 I HA 0.153 4.323 4.170 -0.000 0.000 0.243 257 I C 0.976 176.787 176.117 -0.510 0.000 1.094 257 I CA 1.292 62.131 61.300 -0.769 0.000 1.393 257 I CB -0.398 37.047 38.000 -0.924 0.000 1.078 257 I HN 0.611 nan 8.210 nan 0.000 0.417 258 I N -2.534 117.893 120.570 -0.239 0.000 2.802 258 I HA 0.465 4.635 4.170 -0.000 0.000 0.298 258 I C -2.995 173.119 176.117 -0.005 0.000 1.176 258 I CA -2.295 59.000 61.300 -0.009 0.000 1.025 258 I CB 2.036 40.056 38.000 0.034 0.000 1.243 258 I HN -0.274 nan 8.210 nan 0.000 0.424 259 P HA 0.059 nan 4.420 nan 0.000 0.267 259 P C -0.928 176.466 177.300 0.157 0.000 1.205 259 P CA 0.059 63.220 63.100 0.102 0.000 0.765 259 P CB 0.202 31.921 31.700 0.033 0.000 0.828 260 W N 2.557 123.875 121.300 0.030 0.000 2.332 260 W HA 0.375 5.035 4.660 -0.000 0.000 0.351 260 W C -0.370 176.182 176.519 0.054 0.000 1.195 260 W CA -0.818 56.554 57.345 0.044 0.000 1.334 260 W CB 0.022 29.572 29.460 0.149 0.000 1.206 260 W HN 0.246 nan 8.180 nan 0.000 0.637 261 D N 1.791 122.310 120.400 0.199 0.000 2.551 261 D HA 0.146 4.786 4.640 -0.000 0.000 0.223 261 D C 1.253 177.480 176.300 -0.121 0.000 1.144 261 D CA -0.137 53.866 54.000 0.004 0.000 1.025 261 D CB 0.458 41.315 40.800 0.095 0.000 1.085 261 D HN 0.152 nan 8.370 nan 0.000 0.506 262 V N 2.686 122.235 119.914 -0.608 0.000 2.287 262 V HA -0.258 3.861 4.120 -0.000 0.000 0.248 262 V C 1.763 177.711 176.094 -0.242 0.000 1.053 262 V CA 1.689 63.519 62.300 -0.783 0.000 1.027 262 V CB -0.282 31.015 31.823 -0.876 0.000 0.646 262 V HN 0.418 nan 8.190 nan 0.000 0.447 263 D N -0.131 120.169 120.400 -0.167 0.000 2.117 263 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 263 D C 2.300 178.594 176.300 -0.009 0.000 0.987 263 D CA 1.858 55.816 54.000 -0.070 0.000 0.829 263 D CB -0.510 40.256 40.800 -0.056 0.000 0.961 263 D HN 0.393 nan 8.370 nan 0.000 0.460 264 T N 1.103 115.667 114.554 0.018 0.000 2.821 264 T HA -0.072 4.278 4.350 -0.000 0.000 0.267 264 T C 1.883 176.634 174.700 0.086 0.000 1.046 264 T CA 0.427 62.560 62.100 0.056 0.000 1.139 264 T CB 0.049 68.962 68.868 0.075 0.000 0.871 264 T HN 0.055 nan 8.240 nan 0.000 0.454 265 I N 1.162 121.811 120.570 0.132 0.000 2.202 265 I HA -0.091 4.078 4.170 -0.000 0.000 0.242 265 I C 2.731 178.922 176.117 0.124 0.000 1.091 265 I CA 0.576 61.981 61.300 0.176 0.000 1.368 265 I CB -1.729 36.473 38.000 0.336 0.000 1.058 265 I HN 0.315 nan 8.210 nan 0.000 0.410 266 C N 0.874 120.232 119.300 0.097 0.000 2.425 266 C HA -0.170 4.290 4.460 -0.000 0.000 0.277 266 C C 2.876 177.894 174.990 0.047 0.000 1.280 266 C CA 0.786 59.844 59.018 0.066 0.000 1.744 266 C CB -0.971 26.792 27.740 0.038 0.000 1.989 266 C HN 0.503 nan 8.230 nan 0.000 0.491 267 K N 0.857 121.280 120.400 0.038 0.000 2.103 267 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 267 K C 2.300 178.920 176.600 0.034 0.000 1.048 267 K CA 1.743 58.048 56.287 0.030 0.000 0.930 267 K CB -0.292 32.223 32.500 0.025 0.000 0.716 267 K HN 0.433 nan 8.250 nan 0.000 0.444 268 S N -0.106 115.621 115.700 0.045 0.000 2.355 268 S HA -0.085 4.384 4.470 -0.000 0.000 0.222 268 S C 1.886 176.507 174.600 0.036 0.000 1.031 268 S CA 1.254 59.479 58.200 0.042 0.000 0.993 268 S CB -0.137 63.096 63.200 0.055 0.000 0.859 268 S HN 0.219 nan 8.310 nan 0.000 0.453 269 V N 2.113 122.053 119.914 0.043 0.000 2.427 269 V HA -0.106 4.014 4.120 -0.000 0.000 0.248 269 V C 2.221 178.327 176.094 0.020 0.000 1.051 269 V CA 1.616 63.935 62.300 0.031 0.000 1.048 269 V CB -0.681 31.167 31.823 0.042 0.000 0.666 269 V HN 0.500 nan 8.190 nan 0.000 0.456 270 I N 0.142 120.726 120.570 0.025 0.000 2.264 270 I HA -0.312 3.858 4.170 -0.000 0.000 0.248 270 I C 2.549 178.673 176.117 0.012 0.000 1.111 270 I CA 2.007 63.318 61.300 0.018 0.000 1.382 270 I CB -0.340 37.672 38.000 0.021 0.000 1.060 270 I HN 0.311 nan 8.210 nan 0.000 0.418 271 K N 0.578 120.987 120.400 0.015 0.000 2.044 271 K HA -0.148 4.172 4.320 -0.000 0.000 0.204 271 K C 2.150 178.754 176.600 0.007 0.000 1.049 271 K CA 1.936 58.229 56.287 0.011 0.000 0.945 271 K CB -0.061 32.447 32.500 0.014 0.000 0.724 271 K HN 0.391 nan 8.250 nan 0.000 0.440 272 T N -3.540 111.019 114.554 0.008 0.000 3.009 272 T HA 0.168 4.517 4.350 -0.000 0.000 0.258 272 T C 1.541 176.238 174.700 -0.005 0.000 1.063 272 T CA 0.810 62.912 62.100 0.003 0.000 1.139 272 T CB 0.007 68.878 68.868 0.005 0.000 0.890 272 T HN 0.440 nan 8.240 nan 0.000 0.471 273 G N 1.452 110.246 108.800 -0.008 0.000 2.176 273 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.253 273 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.253 273 G C 0.134 175.013 174.900 -0.035 0.000 0.979 273 G CA 0.049 45.136 45.100 -0.022 0.000 0.641 273 G HN 0.769 nan 8.290 nan 0.000 0.530 274 R N -1.126 119.357 120.500 -0.027 0.000 2.626 274 R HA 0.684 5.024 4.340 -0.000 0.000 0.274 274 R C -1.735 174.547 176.300 -0.029 0.000 1.031 274 R CA -0.856 55.220 56.100 -0.041 0.000 0.898 274 R CB 2.052 32.328 30.300 -0.039 0.000 1.222 274 R HN 0.356 nan 8.270 nan 0.000 0.455 275 L N 3.115 124.314 121.223 -0.039 0.000 2.464 275 L HA 0.577 4.917 4.340 -0.000 0.000 0.266 275 L C -1.925 174.919 176.870 -0.043 0.000 0.965 275 L CA -0.560 54.266 54.840 -0.024 0.000 0.833 275 L CB 2.095 44.151 42.059 -0.005 0.000 1.296 275 L HN 0.673 nan 8.230 nan 0.000 0.405 276 L N 5.640 126.838 121.223 -0.040 0.000 2.356 276 L HA 0.714 5.054 4.340 -0.000 0.000 0.277 276 L C -1.329 175.506 176.870 -0.058 0.000 0.996 276 L CA -0.355 54.448 54.840 -0.061 0.000 0.822 276 L CB 1.493 43.511 42.059 -0.069 0.000 1.256 276 L HN 0.683 nan 8.230 nan 0.000 0.413 277 I N 3.601 124.123 120.570 -0.081 0.000 2.493 277 I HA 0.536 4.706 4.170 -0.000 0.000 0.298 277 I C -0.184 175.815 176.117 -0.195 0.000 0.998 277 I CA -0.316 60.930 61.300 -0.090 0.000 1.137 277 I CB 2.027 40.007 38.000 -0.033 0.000 1.310 277 I HN 0.514 nan 8.210 nan 0.000 0.445 278 S N 3.537 119.074 115.700 -0.271 0.000 2.547 278 S HA 0.765 5.235 4.470 -0.000 0.000 0.281 278 S C -1.328 172.990 174.600 -0.470 0.000 1.118 278 S CA -0.531 57.457 58.200 -0.353 0.000 0.947 278 S CB 0.784 63.836 63.200 -0.248 0.000 1.053 278 S HN 0.791 nan 8.310 nan 0.000 0.482 279 H N 0.533 119.379 119.070 -0.372 0.000 3.046 279 H HA 0.511 5.067 4.556 -0.000 0.000 0.361 279 H C 0.172 175.370 175.328 -0.217 0.000 1.235 279 H CA -0.797 55.005 56.048 -0.411 0.000 1.146 279 H CB 0.312 29.847 29.762 -0.378 0.000 1.859 279 H HN 0.456 nan 8.280 nan 0.000 0.548 280 E N 1.035 121.253 120.200 0.029 0.000 2.150 280 E HA 0.030 4.380 4.350 -0.000 0.000 0.193 280 E C 0.723 177.424 176.600 0.169 0.000 0.985 280 E CA 0.948 57.369 56.400 0.034 0.000 0.814 280 E CB 0.116 29.785 29.700 -0.052 0.000 0.752 280 E HN 0.647 nan 8.360 nan 0.000 0.466 281 A N 2.336 125.298 122.820 0.235 0.000 2.406 281 A HA 0.168 4.487 4.320 -0.000 0.000 0.243 281 A C -2.265 175.488 177.584 0.282 0.000 1.082 281 A CA -1.168 50.987 52.037 0.196 0.000 0.786 281 A CB -0.182 18.830 19.000 0.021 0.000 1.029 281 A HN -0.130 nan 8.150 nan 0.000 0.495 282 P HA -0.022 nan 4.420 nan 0.000 0.266 282 P C 0.998 178.394 177.300 0.161 0.000 1.193 282 P CA -0.132 63.063 63.100 0.158 0.000 0.770 282 P CB 0.372 32.151 31.700 0.131 0.000 0.836 283 L N 3.117 124.377 121.223 0.062 0.000 1.989 283 L HA -0.090 4.250 4.340 -0.000 0.000 0.211 283 L C 0.692 177.598 176.870 0.060 0.000 1.071 283 L CA 2.150 57.008 54.840 0.030 0.000 0.749 283 L CB -1.126 40.915 42.059 -0.030 0.000 0.890 283 L HN 0.265 nan 8.230 nan 0.000 0.431 284 T N 0.547 115.123 114.554 0.037 0.000 2.779 284 T HA 0.440 4.790 4.350 -0.000 0.000 0.296 284 T C 0.852 175.550 174.700 -0.003 0.000 0.938 284 T CA 0.417 62.525 62.100 0.014 0.000 1.119 284 T CB 0.462 69.337 68.868 0.011 0.000 0.891 284 T HN 0.693 nan 8.240 nan 0.000 0.526 285 G N 3.056 111.850 108.800 -0.011 0.000 2.179 285 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.260 285 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.260 285 G C 0.546 175.428 174.900 -0.030 0.000 0.977 285 G CA -0.152 44.923 45.100 -0.042 0.000 0.641 285 G HN 1.103 nan 8.290 nan 0.000 0.533 286 G N -1.146 107.684 108.800 0.051 0.000 2.634 286 G HA2 0.469 4.429 3.960 -0.000 0.000 0.255 286 G HA3 0.469 4.429 3.960 -0.000 0.000 0.255 286 G C 0.612 175.614 174.900 0.170 0.000 1.205 286 G CA 0.131 45.293 45.100 0.104 0.000 0.884 286 G HN 0.436 nan 8.290 nan 0.000 0.549 287 F N 1.350 121.295 119.950 -0.007 0.000 2.407 287 F HA 0.073 4.599 4.527 -0.000 0.000 0.299 287 F C 2.585 178.472 175.800 0.144 0.000 1.097 287 F CA 1.094 59.099 58.000 0.008 0.000 1.422 287 F CB 0.016 38.925 39.000 -0.151 0.000 1.067 287 F HN 0.392 nan 8.300 nan 0.000 0.539 288 A N -0.335 122.729 122.820 0.406 0.000 2.024 288 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 288 A C 2.394 179.925 177.584 -0.088 0.000 1.164 288 A CA 1.914 54.039 52.037 0.146 0.000 0.643 288 A CB -1.248 17.794 19.000 0.069 0.000 0.806 288 A HN 0.480 nan 8.150 nan 0.000 0.451 289 S N -0.226 115.432 115.700 -0.070 0.000 2.383 289 S HA -0.188 4.282 4.470 -0.000 0.000 0.227 289 S C 1.786 176.266 174.600 -0.200 0.000 1.026 289 S CA 1.509 59.644 58.200 -0.109 0.000 0.981 289 S CB -0.296 62.868 63.200 -0.059 0.000 0.818 289 S HN 0.550 nan 8.310 nan 0.000 0.472 290 E N 1.708 121.669 120.200 -0.398 0.000 2.106 290 E HA 0.014 4.364 4.350 -0.000 0.000 0.192 290 E C 1.747 178.069 176.600 -0.463 0.000 0.984 290 E CA 1.332 57.456 56.400 -0.461 0.000 0.806 290 E CB -0.575 28.651 29.700 -0.790 0.000 0.750 290 E HN 0.715 nan 8.360 nan 0.000 0.458 291 I N -0.180 119.959 120.570 -0.719 0.000 2.252 291 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 291 I C 2.494 178.535 176.117 -0.125 0.000 1.102 291 I CA 1.167 62.144 61.300 -0.538 0.000 1.385 291 I CB -0.417 37.251 38.000 -0.554 0.000 1.064 291 I HN 0.108 nan 8.210 nan 0.000 0.414 292 S N 0.545 116.172 115.700 -0.121 0.000 2.382 292 S HA -0.214 4.256 4.470 -0.000 0.000 0.228 292 S C 2.334 176.935 174.600 0.002 0.000 1.027 292 S CA 1.861 60.038 58.200 -0.039 0.000 0.991 292 S CB -0.415 62.753 63.200 -0.054 0.000 0.823 292 S HN 0.618 nan 8.310 nan 0.000 0.469 293 S N 0.054 115.743 115.700 -0.018 0.000 2.365 293 S HA -0.135 4.334 4.470 -0.000 0.000 0.225 293 S C 1.897 176.542 174.600 0.074 0.000 1.039 293 S CA 2.071 60.282 58.200 0.018 0.000 1.033 293 S CB -1.318 61.880 63.200 -0.003 0.000 0.887 293 S HN 0.574 nan 8.310 nan 0.000 0.447 294 T N 1.054 115.685 114.554 0.129 0.000 2.983 294 T HA 0.220 4.570 4.350 -0.000 0.000 0.250 294 T C 1.904 176.706 174.700 0.171 0.000 1.037 294 T CA 0.842 63.060 62.100 0.197 0.000 1.142 294 T CB -0.274 68.846 68.868 0.420 0.000 0.876 294 T HN 0.248 nan 8.240 nan 0.000 0.455 295 V N 2.171 122.193 119.914 0.179 0.000 2.427 295 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 295 V C 2.723 178.883 176.094 0.111 0.000 1.051 295 V CA 1.488 63.874 62.300 0.143 0.000 1.048 295 V CB -0.538 31.363 31.823 0.130 0.000 0.666 295 V HN 0.447 nan 8.190 nan 0.000 0.456 296 Q N 0.207 120.069 119.800 0.104 0.000 2.124 296 Q HA -0.252 4.088 4.340 -0.000 0.000 0.202 296 Q C 2.119 178.222 176.000 0.171 0.000 0.977 296 Q CA 1.956 57.841 55.803 0.136 0.000 0.850 296 Q CB -0.014 28.795 28.738 0.119 0.000 0.901 296 Q HN 0.737 nan 8.270 nan 0.000 0.429 297 E N -0.226 120.043 120.200 0.114 0.000 2.072 297 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 297 E C 1.806 178.457 176.600 0.085 0.000 0.985 297 E CA 1.035 57.482 56.400 0.079 0.000 0.801 297 E CB 0.222 29.956 29.700 0.056 0.000 0.750 297 E HN 0.299 nan 8.360 nan 0.000 0.452 298 E N -0.836 119.417 120.200 0.089 0.000 2.340 298 E HA 0.011 4.361 4.350 -0.000 0.000 0.194 298 E C 0.943 177.595 176.600 0.087 0.000 0.996 298 E CA 0.409 56.851 56.400 0.071 0.000 0.869 298 E CB 0.528 30.258 29.700 0.050 0.000 0.835 298 E HN 0.235 nan 8.360 nan 0.000 0.493 299 C N 0.750 120.115 119.300 0.109 0.000 3.098 299 C HA 0.286 4.746 4.460 -0.000 0.000 0.265 299 C C 1.684 176.738 174.990 0.106 0.000 1.572 299 C CA -1.139 57.932 59.018 0.089 0.000 1.788 299 C CB -1.765 26.010 27.740 0.058 0.000 2.982 299 C HN 0.261 nan 8.230 nan 0.000 0.532 300 F N 1.962 121.917 119.950 0.010 0.000 2.087 300 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 300 F C 1.902 177.705 175.800 0.005 0.000 1.100 300 F CA 1.857 59.860 58.000 0.006 0.000 1.226 300 F CB -0.095 38.909 39.000 0.007 0.000 0.983 300 F HN 0.205 nan 8.300 nan 0.000 0.479 301 L N -0.275 121.001 121.223 0.089 0.000 2.376 301 L HA -0.150 4.190 4.340 -0.000 0.000 0.219 301 L C 1.192 178.021 176.870 -0.070 0.000 1.133 301 L CA 1.251 56.085 54.840 -0.010 0.000 0.816 301 L CB -0.661 41.450 42.059 0.087 0.000 0.933 301 L HN 0.252 nan 8.230 nan 0.000 0.449 302 N N -0.787 117.882 118.700 -0.053 0.000 2.356 302 N HA 0.117 4.857 4.740 -0.000 0.000 0.178 302 N C 0.157 175.623 175.510 -0.073 0.000 1.075 302 N CA -0.041 52.983 53.050 -0.043 0.000 0.889 302 N CB 0.300 38.781 38.487 -0.010 0.000 0.999 302 N HN 0.137 nan 8.380 nan 0.000 0.464 303 L N 1.978 123.127 121.223 -0.123 0.000 2.433 303 L HA 0.072 4.412 4.340 -0.000 0.000 0.275 303 L C 0.964 177.747 176.870 -0.144 0.000 1.128 303 L CA 0.060 54.819 54.840 -0.134 0.000 0.875 303 L CB 0.679 42.642 42.059 -0.160 0.000 1.171 303 L HN 0.253 nan 8.230 nan 0.000 0.463 304 E N 3.022 123.164 120.200 -0.098 0.000 2.474 304 E HA 0.235 4.585 4.350 -0.000 0.000 0.194 304 E C 0.220 176.775 176.600 -0.075 0.000 1.041 304 E CA 0.087 56.450 56.400 -0.063 0.000 0.874 304 E CB 0.781 30.469 29.700 -0.020 0.000 0.914 304 E HN 0.632 nan 8.360 nan 0.000 0.498 305 A N 1.810 124.513 122.820 -0.194 0.000 2.612 305 A HA 0.523 4.843 4.320 -0.000 0.000 0.293 305 A C -2.860 174.479 177.584 -0.408 0.000 1.075 305 A CA -1.422 50.352 52.037 -0.438 0.000 0.680 305 A CB 0.936 19.747 19.000 -0.315 0.000 1.279 305 A HN -0.180 nan 8.150 nan 0.000 0.411 306 P HA 0.304 nan 4.420 nan 0.000 0.266 306 P C -0.482 176.690 177.300 -0.214 0.000 1.195 306 P CA 0.223 63.135 63.100 -0.314 0.000 0.768 306 P CB 0.167 31.680 31.700 -0.312 0.000 0.838 307 I N 1.061 121.550 120.570 -0.134 0.000 2.588 307 I HA 0.050 4.220 4.170 -0.000 0.000 0.283 307 I C 1.067 177.125 176.117 -0.098 0.000 1.119 307 I CA 0.392 61.633 61.300 -0.097 0.000 1.419 307 I CB 0.415 38.379 38.000 -0.060 0.000 1.394 307 I HN 0.290 nan 8.210 nan 0.000 0.562 308 S N 6.674 122.317 115.700 -0.095 0.000 2.489 308 S HA 0.533 5.003 4.470 -0.000 0.000 0.291 308 S C -0.412 174.124 174.600 -0.107 0.000 1.151 308 S CA -0.785 57.356 58.200 -0.098 0.000 1.082 308 S CB 0.672 63.815 63.200 -0.096 0.000 1.019 308 S HN 0.530 nan 8.310 nan 0.000 0.492 309 R N 2.962 123.389 120.500 -0.122 0.000 2.439 309 R HA 0.527 4.867 4.340 -0.000 0.000 0.310 309 R C -1.526 174.654 176.300 -0.200 0.000 0.955 309 R CA -0.663 55.334 56.100 -0.171 0.000 0.853 309 R CB 1.885 32.087 30.300 -0.164 0.000 1.171 309 R HN 0.440 nan 8.270 nan 0.000 0.449 310 V N 3.779 123.544 119.914 -0.247 0.000 2.304 310 V HA 0.372 4.492 4.120 -0.000 0.000 0.278 310 V C -0.206 175.676 176.094 -0.353 0.000 1.018 310 V CA -0.561 61.589 62.300 -0.251 0.000 0.814 310 V CB 0.986 32.694 31.823 -0.192 0.000 1.021 310 V HN 0.873 nan 8.190 nan 0.000 0.440 311 C N 2.544 121.612 119.300 -0.388 0.000 3.108 311 C HA 0.847 5.307 4.460 -0.000 0.000 0.321 311 C C 1.153 175.850 174.990 -0.489 0.000 1.357 311 C CA -0.890 57.862 59.018 -0.442 0.000 1.562 311 C CB 1.825 29.289 27.740 -0.459 0.000 2.003 311 C HN 0.956 nan 8.230 nan 0.000 0.460 312 G N -0.052 108.500 108.800 -0.414 0.000 2.630 312 G HA2 0.353 4.313 3.960 -0.000 0.000 0.236 312 G HA3 0.353 4.313 3.960 -0.000 0.000 0.236 312 G C -0.879 173.656 174.900 -0.608 0.000 1.248 312 G CA 0.262 44.917 45.100 -0.741 0.000 0.844 312 G HN 0.547 nan 8.290 nan 0.000 0.588 313 Y N -0.764 119.147 120.300 -0.648 0.000 2.281 313 Y HA 0.149 4.699 4.550 -0.000 0.000 0.337 313 Y C 1.047 176.980 175.900 0.054 0.000 1.304 313 Y CA -0.590 57.389 58.100 -0.202 0.000 1.465 313 Y CB 0.708 39.078 38.460 -0.150 0.000 1.350 313 Y HN 0.333 nan 8.280 nan 0.000 0.575 314 D N 1.355 121.888 120.400 0.221 0.000 2.713 314 D HA 0.115 4.755 4.640 -0.000 0.000 0.229 314 D C -0.164 176.222 176.300 0.143 0.000 1.136 314 D CA 0.187 54.275 54.000 0.147 0.000 1.010 314 D CB -0.405 40.444 40.800 0.082 0.000 1.084 314 D HN 0.623 nan 8.370 nan 0.000 0.495 315 T N -2.506 112.171 114.554 0.205 0.000 2.841 315 T HA 0.651 5.001 4.350 -0.000 0.000 0.296 315 T C -2.796 171.939 174.700 0.058 0.000 1.166 315 T CA -1.913 60.258 62.100 0.118 0.000 1.007 315 T CB 1.751 70.693 68.868 0.124 0.000 1.253 315 T HN -0.229 nan 8.240 nan 0.000 0.511 316 P HA 0.370 nan 4.420 nan 0.000 0.273 316 P C -1.147 176.036 177.300 -0.196 0.000 1.250 316 P CA -0.624 62.438 63.100 -0.063 0.000 0.793 316 P CB 0.167 31.831 31.700 -0.061 0.000 1.011 317 F N 3.118 122.864 119.950 -0.340 0.000 2.444 317 F HA 0.298 4.825 4.527 -0.000 0.000 0.360 317 F C -2.030 173.584 175.800 -0.311 0.000 1.106 317 F CA -2.340 55.356 58.000 -0.507 0.000 1.170 317 F CB 0.346 39.096 39.000 -0.416 0.000 1.113 317 F HN 0.164 nan 8.300 nan 0.000 0.521 318 P HA 0.085 nan 4.420 nan 0.000 0.279 318 P C 0.080 177.495 177.300 0.193 0.000 1.252 318 P CA -0.098 63.036 63.100 0.057 0.000 0.811 318 P CB 1.280 33.098 31.700 0.196 0.000 1.035 319 H N 1.202 120.307 119.070 0.059 0.000 2.290 319 H HA -0.042 4.514 4.556 -0.000 0.000 0.306 319 H C 1.410 176.729 175.328 -0.016 0.000 1.049 319 H CA 0.989 57.061 56.048 0.041 0.000 1.288 319 H CB -0.065 29.694 29.762 -0.004 0.000 1.406 319 H HN 0.168 nan 8.280 nan 0.000 0.515 320 I N 0.754 121.056 120.570 -0.448 0.000 2.676 320 I HA -0.171 3.999 4.170 -0.000 0.000 0.259 320 I C 0.853 176.741 176.117 -0.381 0.000 1.194 320 I CA 0.864 61.791 61.300 -0.622 0.000 1.473 320 I CB -0.249 37.344 38.000 -0.679 0.000 1.096 320 I HN 0.212 nan 8.210 nan 0.000 0.443 321 F N -0.205 119.798 119.950 0.088 0.000 2.693 321 F HA 0.180 4.707 4.527 -0.000 0.000 0.303 321 F C 2.088 178.011 175.800 0.205 0.000 1.097 321 F CA 0.020 58.162 58.000 0.237 0.000 1.330 321 F CB -0.935 38.178 39.000 0.189 0.000 1.067 321 F HN 0.114 nan 8.300 nan 0.000 0.565 322 E N 1.938 122.259 120.200 0.201 0.000 2.108 322 E HA -0.236 4.114 4.350 -0.000 0.000 0.203 322 E C -0.688 175.981 176.600 0.114 0.000 1.022 322 E CA 1.848 58.344 56.400 0.160 0.000 0.823 322 E CB -0.852 28.994 29.700 0.243 0.000 0.744 322 E HN 0.179 nan 8.360 nan 0.000 0.456 323 P HA -0.119 nan 4.420 nan 0.000 0.222 323 P C 0.397 177.507 177.300 -0.316 0.000 1.147 323 P CA 1.138 64.108 63.100 -0.217 0.000 0.790 323 P CB -0.081 31.354 31.700 -0.442 0.000 0.780 324 F N -3.816 116.228 119.950 0.157 0.000 2.754 324 F HA 0.118 4.645 4.527 -0.000 0.000 0.297 324 F C 2.171 178.084 175.800 0.189 0.000 1.122 324 F CA 0.152 58.248 58.000 0.160 0.000 1.400 324 F CB -0.742 38.359 39.000 0.169 0.000 1.117 324 F HN -0.106 nan 8.300 nan 0.000 0.587 325 Y N 1.547 121.936 120.300 0.148 0.000 2.301 325 Y HA 0.204 4.754 4.550 -0.000 0.000 0.295 325 Y C 1.136 176.891 175.900 -0.241 0.000 1.119 325 Y CA -0.268 57.832 58.100 0.000 0.000 1.162 325 Y CB -0.001 38.316 38.460 -0.239 0.000 1.046 325 Y HN -0.060 nan 8.280 nan 0.000 0.538 326 I N 1.390 121.859 120.570 -0.169 0.000 2.779 326 I HA 0.258 4.428 4.170 -0.000 0.000 0.285 326 I C -2.185 173.736 176.117 -0.327 0.000 1.134 326 I CA -2.208 58.943 61.300 -0.249 0.000 1.398 326 I CB 0.596 38.495 38.000 -0.169 0.000 1.404 326 I HN 0.029 nan 8.210 nan 0.000 0.587 327 P HA 0.112 nan 4.420 nan 0.000 0.237 327 P C -1.053 176.154 177.300 -0.155 0.000 1.788 327 P CA -0.137 62.797 63.100 -0.277 0.000 1.061 327 P CB -0.415 31.103 31.700 -0.303 0.000 1.967 328 D N 1.386 121.729 120.400 -0.095 0.000 2.414 328 D HA -0.000 4.640 4.640 -0.000 0.000 0.259 328 D C 1.531 177.819 176.300 -0.020 0.000 1.269 328 D CA -0.593 53.394 54.000 -0.021 0.000 1.028 328 D CB 0.769 41.593 40.800 0.041 0.000 1.093 328 D HN 0.135 nan 8.370 nan 0.000 0.545 329 K N -0.809 119.545 120.400 -0.077 0.000 2.147 329 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 329 K C 1.914 178.378 176.600 -0.227 0.000 1.049 329 K CA 0.968 57.127 56.287 -0.213 0.000 0.936 329 K CB -0.533 31.732 32.500 -0.392 0.000 0.722 329 K HN 0.550 nan 8.250 nan 0.000 0.446 330 W N 2.016 123.354 121.300 0.064 0.000 2.381 330 W HA 0.017 4.677 4.660 -0.000 0.000 0.301 330 W C 2.232 178.813 176.519 0.103 0.000 1.205 330 W CA 0.590 57.993 57.345 0.096 0.000 1.285 330 W CB 0.066 29.560 29.460 0.058 0.000 1.133 330 W HN -0.000 nan 8.180 nan 0.000 0.521 331 K N -0.601 119.934 120.400 0.225 0.000 2.057 331 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 331 K C 1.908 178.539 176.600 0.052 0.000 1.050 331 K CA 1.592 57.945 56.287 0.110 0.000 0.935 331 K CB -0.706 31.801 32.500 0.012 0.000 0.715 331 K HN 0.155 nan 8.250 nan 0.000 0.439 332 C N 0.056 119.368 119.300 0.020 0.000 2.446 332 C HA -0.118 4.342 4.460 -0.000 0.000 0.277 332 C C 2.516 177.518 174.990 0.019 0.000 1.275 332 C CA 0.233 59.241 59.018 -0.017 0.000 1.727 332 C CB -0.794 26.921 27.740 -0.041 0.000 2.010 332 C HN 0.469 nan 8.230 nan 0.000 0.486 333 Y N 2.228 122.507 120.300 -0.034 0.000 2.165 333 Y HA -0.207 4.343 4.550 -0.000 0.000 0.286 333 Y C 2.098 178.022 175.900 0.041 0.000 1.155 333 Y CA 2.297 60.390 58.100 -0.011 0.000 1.164 333 Y CB -0.578 37.867 38.460 -0.026 0.000 0.978 333 Y HN 0.365 nan 8.280 nan 0.000 0.513 334 D N -0.265 120.152 120.400 0.027 0.000 2.117 334 D HA -0.147 4.493 4.640 -0.000 0.000 0.198 334 D C 2.223 178.460 176.300 -0.106 0.000 0.982 334 D CA 1.435 55.410 54.000 -0.041 0.000 0.828 334 D CB -0.353 40.513 40.800 0.110 0.000 0.967 334 D HN 0.418 nan 8.370 nan 0.000 0.464 335 A N 0.071 122.849 122.820 -0.070 0.000 1.933 335 A HA -0.109 4.210 4.320 -0.000 0.000 0.218 335 A C 2.113 179.631 177.584 -0.110 0.000 1.175 335 A CA 1.277 53.268 52.037 -0.076 0.000 0.628 335 A CB -0.851 18.107 19.000 -0.070 0.000 0.814 335 A HN 0.386 nan 8.150 nan 0.000 0.444 336 L N -0.003 121.128 121.223 -0.152 0.000 2.046 336 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 336 L C 2.425 179.178 176.870 -0.195 0.000 1.077 336 L CA 2.373 57.116 54.840 -0.162 0.000 0.747 336 L CB -0.670 41.291 42.059 -0.163 0.000 0.896 336 L HN 0.489 nan 8.230 nan 0.000 0.432 337 R N -0.304 120.004 120.500 -0.320 0.000 2.081 337 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 337 R C 2.252 178.479 176.300 -0.123 0.000 1.131 337 R CA 1.802 57.734 56.100 -0.281 0.000 0.960 337 R CB -0.130 29.927 30.300 -0.404 0.000 0.856 337 R HN 0.383 nan 8.270 nan 0.000 0.436 338 K N 0.127 120.472 120.400 -0.092 0.000 2.097 338 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 338 K C 2.151 178.764 176.600 0.021 0.000 1.050 338 K CA 1.695 57.969 56.287 -0.021 0.000 0.938 338 K CB -0.168 32.328 32.500 -0.007 0.000 0.718 338 K HN 0.229 nan 8.250 nan 0.000 0.442 339 M N 0.911 120.501 119.600 -0.016 0.000 2.117 339 M HA -0.163 4.317 4.480 -0.000 0.000 0.262 339 M C 1.715 178.029 176.300 0.024 0.000 1.065 339 M CA 1.434 56.728 55.300 -0.009 0.000 1.114 339 M CB 0.082 32.642 32.600 -0.067 0.000 1.361 339 M HN 0.035 nan 8.290 nan 0.000 0.408 340 I N 1.099 121.663 120.570 -0.010 0.000 2.286 340 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 340 I C 1.729 177.863 176.117 0.028 0.000 1.115 340 I CA 1.417 62.717 61.300 0.000 0.000 1.392 340 I CB -1.874 36.109 38.000 -0.028 0.000 1.065 340 I HN 0.397 nan 8.210 nan 0.000 0.418 341 N N -0.062 118.654 118.700 0.026 0.000 2.459 341 N HA -0.140 4.600 4.740 -0.000 0.000 0.181 341 N C 0.886 176.417 175.510 0.036 0.000 1.046 341 N CA 0.217 53.279 53.050 0.020 0.000 0.904 341 N CB -0.390 38.098 38.487 0.001 0.000 0.964 341 N HN 0.335 nan 8.380 nan 0.000 0.444 342 Y N 0.000 120.278 120.300 -0.037 0.000 2.660 342 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 342 Y CA 0.000 58.080 58.100 -0.034 0.000 1.940 342 Y CB 0.000 38.437 38.460 -0.038 0.000 1.050 342 Y HN 0.000 nan 8.280 nan 0.000 0.758