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 1vt2_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIGLVGKKVG MTRIFTEDGV SIPVTVIEVE ANRVTQVKDL ANDGYRAIQV DATA SEQUENCE TTGAKKANRV TKPEAGHFAK AGVEAGRGLW EFRLAEGEEF TVGQSISVEL DATA SEQUENCE FADVKKVDVT GTSKGKGFAG TVKRWNFRTQ DATHGNSLSH RVPGSIGQNQ DATA SEQUENCE TPGKVFKGKK MAGQMGNERV TVQSLDVVRV DAERNLLLVK GAVPGATGSD DATA SEQUENCE LIVKPAVKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.254 176.300 -0.077 0.000 1.140 1 M CA 0.000 55.258 55.300 -0.071 0.000 0.988 1 M CB 0.000 32.546 32.600 -0.091 0.000 1.302 2 I N -0.449 120.035 120.570 -0.144 0.000 3.432 2 I HA 0.914 5.084 4.170 0.000 0.000 0.291 2 I C 0.252 176.168 176.117 -0.336 0.000 1.127 2 I CA -0.505 60.678 61.300 -0.194 0.000 0.962 2 I CB 0.711 38.565 38.000 -0.242 0.000 1.550 2 I HN 0.654 nan 8.210 nan 0.000 0.736 3 G N 1.540 109.925 108.800 -0.692 0.000 2.569 3 G HA2 0.623 4.583 3.960 0.000 0.000 0.300 3 G HA3 0.623 4.583 3.960 0.000 0.000 0.300 3 G C -1.077 172.940 174.900 -1.472 0.000 1.269 3 G CA -0.699 43.965 45.100 -0.727 0.000 0.959 3 G HN 0.380 nan 8.290 nan 0.000 0.478 4 L N 0.330 121.258 121.223 -0.492 0.000 2.342 4 L HA 0.525 4.865 4.340 0.000 0.000 0.271 4 L C 0.091 177.025 176.870 0.106 0.000 1.008 4 L CA -1.101 53.591 54.840 -0.247 0.000 0.818 4 L CB 1.547 43.572 42.059 -0.057 0.000 1.296 4 L HN 0.211 nan 8.230 nan 0.000 0.427 5 V N 1.757 121.728 119.914 0.096 0.000 2.461 5 V HA 0.722 4.842 4.120 0.000 0.000 0.275 5 V C 0.708 176.695 176.094 -0.178 0.000 1.047 5 V CA -0.078 62.138 62.300 -0.140 0.000 0.955 5 V CB 1.035 32.459 31.823 -0.666 0.000 0.988 5 V HN 0.995 nan 8.190 nan 0.000 0.471 6 G N 4.222 112.944 108.800 -0.130 0.000 3.251 6 G HA2 0.712 4.672 3.960 0.000 0.000 0.248 6 G HA3 0.712 4.672 3.960 0.000 0.000 0.248 6 G C -1.134 173.719 174.900 -0.079 0.000 1.320 6 G CA -0.708 44.336 45.100 -0.092 0.000 0.982 6 G HN 0.641 nan 8.290 nan 0.000 0.575 7 K N 0.026 120.398 120.400 -0.046 0.000 2.468 7 K HA 0.456 4.776 4.320 0.000 0.000 0.252 7 K C -0.773 175.816 176.600 -0.018 0.000 0.932 7 K CA -0.750 55.523 56.287 -0.022 0.000 0.794 7 K CB 2.227 34.720 32.500 -0.013 0.000 1.241 7 K HN 0.463 nan 8.250 nan 0.000 0.428 8 K N 2.942 123.337 120.400 -0.009 0.000 2.350 8 K HA 0.167 4.487 4.320 0.000 0.000 0.279 8 K C -0.187 176.407 176.600 -0.009 0.000 1.027 8 K CA -0.101 56.179 56.287 -0.012 0.000 0.969 8 K CB 1.293 33.789 32.500 -0.007 0.000 0.954 8 K HN 0.425 nan 8.250 nan 0.000 0.474 9 V N 2.469 122.376 119.914 -0.013 0.000 3.213 9 V HA 0.251 4.371 4.120 0.000 0.000 0.260 9 V C 0.527 176.614 176.094 -0.012 0.000 1.663 9 V CA 0.886 63.181 62.300 -0.009 0.000 1.026 9 V CB 0.237 32.055 31.823 -0.009 0.000 0.874 9 V HN 0.881 nan 8.190 nan 0.000 0.410 10 G N -0.067 108.722 108.800 -0.017 0.000 3.286 10 G HA2 0.484 4.444 3.960 0.000 0.000 0.173 10 G HA3 0.484 4.444 3.960 0.000 0.000 0.173 10 G C 0.162 175.050 174.900 -0.021 0.000 1.704 10 G CA 0.064 45.152 45.100 -0.019 0.000 1.041 10 G HN 0.415 nan 8.290 nan 0.000 0.561 11 M N 0.276 119.860 119.600 -0.027 0.000 3.941 11 M HA -0.083 4.397 4.480 0.000 0.000 0.159 11 M C -0.733 175.550 176.300 -0.029 0.000 1.509 11 M CA 0.095 55.377 55.300 -0.030 0.000 1.063 11 M CB -2.452 30.134 32.600 -0.025 0.000 1.339 11 M HN 0.531 nan 8.290 nan 0.000 0.307 12 T N 1.837 116.369 114.554 -0.037 0.000 2.883 12 T HA 0.791 5.141 4.350 0.000 0.000 0.296 12 T C 0.231 174.892 174.700 -0.065 0.000 1.117 12 T CA -1.122 60.957 62.100 -0.036 0.000 1.006 12 T CB 2.612 71.468 68.868 -0.020 0.000 1.191 12 T HN 0.615 nan 8.240 nan 0.000 0.508 13 R N 0.909 121.359 120.500 -0.082 0.000 2.541 13 R HA 0.821 5.161 4.340 0.000 0.000 0.254 13 R C -0.615 175.597 176.300 -0.147 0.000 1.130 13 R CA -0.856 55.136 56.100 -0.179 0.000 1.152 13 R CB 0.802 30.919 30.300 -0.306 0.000 1.222 13 R HN 0.645 nan 8.270 nan 0.000 0.579 14 I N 0.926 121.350 120.570 -0.244 0.000 2.580 14 I HA 0.200 4.370 4.170 0.000 0.000 0.268 14 I C -1.438 174.617 176.117 -0.102 0.000 1.261 14 I CA -0.706 60.540 61.300 -0.090 0.000 1.115 14 I CB 0.573 38.544 38.000 -0.047 0.000 1.387 14 I HN 0.507 nan 8.210 nan 0.000 0.474 15 F N 4.214 124.159 119.950 -0.008 0.000 2.545 15 F HA 0.322 4.849 4.527 0.000 0.000 0.348 15 F C 1.195 176.990 175.800 -0.007 0.000 1.163 15 F CA 0.681 58.677 58.000 -0.007 0.000 1.331 15 F CB 0.787 39.784 39.000 -0.006 0.000 1.138 15 F HN 0.300 nan 8.300 nan 0.000 0.602 16 T N 0.423 115.081 114.554 0.174 0.000 2.924 16 T HA 0.285 4.635 4.350 0.000 0.000 0.291 16 T C 0.489 175.241 174.700 0.087 0.000 1.045 16 T CA -0.646 61.509 62.100 0.092 0.000 1.015 16 T CB 1.266 70.159 68.868 0.043 0.000 1.103 16 T HN 0.546 nan 8.240 nan 0.000 0.496 17 E N 1.012 121.244 120.200 0.054 0.000 2.516 17 E HA 0.017 4.367 4.350 0.000 0.000 0.199 17 E C 0.924 177.545 176.600 0.034 0.000 1.069 17 E CA 0.554 56.977 56.400 0.039 0.000 0.876 17 E CB 0.124 29.839 29.700 0.025 0.000 0.843 17 E HN 0.430 nan 8.360 nan 0.000 0.530 18 D N -0.210 120.213 120.400 0.038 0.000 2.216 18 D HA 0.095 4.735 4.640 0.000 0.000 0.208 18 D C 0.828 177.154 176.300 0.043 0.000 0.960 18 D CA 1.232 55.251 54.000 0.032 0.000 0.861 18 D CB 0.358 41.172 40.800 0.024 0.000 0.985 18 D HN 0.230 nan 8.370 nan 0.000 0.493 19 G N 0.448 109.289 108.800 0.069 0.000 2.978 19 G HA2 -0.036 3.924 3.960 0.000 0.000 0.193 19 G HA3 -0.036 3.924 3.960 0.000 0.000 0.193 19 G C -0.722 174.232 174.900 0.091 0.000 1.038 19 G CA -0.424 44.736 45.100 0.099 0.000 1.103 19 G HN 0.146 nan 8.290 nan 0.000 0.574 20 V N 0.639 120.604 119.914 0.085 0.000 2.569 20 V HA 0.641 4.761 4.120 0.000 0.000 0.301 20 V C 0.785 176.820 176.094 -0.098 0.000 1.044 20 V CA -0.039 62.265 62.300 0.007 0.000 0.874 20 V CB 1.896 33.714 31.823 -0.010 0.000 1.002 20 V HN 0.995 nan 8.190 nan 0.000 0.424 21 S N 6.386 121.975 115.700 -0.184 0.000 4.120 21 S HA 0.214 4.684 4.470 0.000 0.000 0.215 21 S C 0.383 174.821 174.600 -0.270 0.000 1.347 21 S CA -0.570 57.379 58.200 -0.418 0.000 0.889 21 S CB -0.789 62.192 63.200 -0.366 0.000 1.585 21 S HN 0.464 nan 8.310 nan 0.000 0.447 22 I N 6.300 126.738 120.570 -0.220 0.000 2.792 22 I HA 0.125 4.295 4.170 0.000 0.000 0.284 22 I C -1.881 174.149 176.117 -0.145 0.000 1.166 22 I CA -2.038 59.177 61.300 -0.142 0.000 1.375 22 I CB -0.046 37.895 38.000 -0.100 0.000 1.421 22 I HN 0.395 nan 8.210 nan 0.000 0.544 23 P HA 0.142 nan 4.420 nan 0.000 0.275 23 P C -0.376 176.876 177.300 -0.079 0.000 1.276 23 P CA 0.172 63.213 63.100 -0.099 0.000 0.782 23 P CB 1.559 33.212 31.700 -0.078 0.000 0.851 24 V N 4.168 124.036 119.914 -0.077 0.000 3.001 24 V HA 0.533 4.653 4.120 0.000 0.000 0.314 24 V C -0.374 175.686 176.094 -0.057 0.000 1.099 24 V CA -0.421 61.839 62.300 -0.066 0.000 0.989 24 V CB 2.785 34.569 31.823 -0.066 0.000 1.040 24 V HN 0.445 nan 8.190 nan 0.000 0.434 25 T N 3.436 117.957 114.554 -0.056 0.000 2.797 25 T HA 0.520 4.870 4.350 0.000 0.000 0.279 25 T C -0.711 173.958 174.700 -0.051 0.000 0.991 25 T CA -0.254 61.816 62.100 -0.050 0.000 0.979 25 T CB 1.485 70.323 68.868 -0.050 0.000 0.943 25 T HN 0.440 nan 8.240 nan 0.000 0.444 26 V N 5.273 125.162 119.914 -0.041 0.000 2.385 26 V HA 0.460 4.580 4.120 0.000 0.000 0.269 26 V C -0.202 175.869 176.094 -0.039 0.000 1.043 26 V CA -0.435 61.843 62.300 -0.038 0.000 0.906 26 V CB 0.432 32.239 31.823 -0.027 0.000 0.995 26 V HN 0.731 nan 8.190 nan 0.000 0.467 27 I N 4.526 125.067 120.570 -0.047 0.000 2.498 27 I HA 0.446 4.616 4.170 0.000 0.000 0.290 27 I C -0.110 175.982 176.117 -0.040 0.000 1.032 27 I CA -0.373 60.899 61.300 -0.047 0.000 1.073 27 I CB 2.042 40.002 38.000 -0.066 0.000 1.251 27 I HN 0.575 nan 8.210 nan 0.000 0.426 28 E N 6.963 127.143 120.200 -0.032 0.000 2.113 28 E HA 0.422 4.772 4.350 0.000 0.000 0.273 28 E C -1.622 174.960 176.600 -0.029 0.000 0.924 28 E CA -0.561 55.824 56.400 -0.025 0.000 0.764 28 E CB 1.744 31.432 29.700 -0.019 0.000 1.104 28 E HN 0.428 nan 8.360 nan 0.000 0.406 29 V N 5.067 124.969 119.914 -0.021 0.000 2.275 29 V HA 0.183 4.303 4.120 0.000 0.000 0.272 29 V C 0.429 176.509 176.094 -0.024 0.000 1.028 29 V CA -0.564 61.722 62.300 -0.023 0.000 0.810 29 V CB 0.811 32.639 31.823 0.008 0.000 1.043 29 V HN 0.720 nan 8.190 nan 0.000 0.453 30 E N 3.966 124.145 120.200 -0.035 0.000 2.705 30 E HA 0.412 4.762 4.350 0.000 0.000 0.272 30 E C 0.840 177.421 176.600 -0.032 0.000 1.528 30 E CA 0.320 56.703 56.400 -0.029 0.000 1.750 30 E CB 0.164 29.848 29.700 -0.028 0.000 1.439 30 E HN 0.954 nan 8.360 nan 0.000 0.449 31 A N 2.420 125.222 122.820 -0.030 0.000 2.053 31 A HA -0.228 4.092 4.320 0.000 0.000 0.540 31 A C -0.445 177.123 177.584 -0.027 0.000 0.375 31 A CA 0.489 52.509 52.037 -0.029 0.000 0.339 31 A CB -1.171 17.815 19.000 -0.023 0.000 3.142 31 A HN 0.634 nan 8.150 nan 0.000 0.431 32 N N 1.913 120.598 118.700 -0.024 0.000 2.446 32 N HA 0.618 5.358 4.740 0.000 0.000 0.265 32 N C -0.154 175.372 175.510 0.027 0.000 0.975 32 N CA -0.810 52.242 53.050 0.003 0.000 0.928 32 N CB 1.263 39.760 38.487 0.016 0.000 1.160 32 N HN 0.814 nan 8.380 nan 0.000 0.495 33 R N 1.267 121.791 120.500 0.041 0.000 2.404 33 R HA 0.437 4.777 4.340 0.000 0.000 0.291 33 R C -0.070 176.285 176.300 0.091 0.000 1.025 33 R CA -0.848 55.283 56.100 0.053 0.000 0.991 33 R CB 0.187 30.510 30.300 0.038 0.000 1.053 33 R HN 0.443 nan 8.270 nan 0.000 0.479 34 V N 1.081 121.051 119.914 0.095 0.000 2.928 34 V HA 0.038 4.158 4.120 0.000 0.000 0.307 34 V C 0.325 176.488 176.094 0.115 0.000 1.105 34 V CA 0.679 63.050 62.300 0.117 0.000 1.223 34 V CB 0.336 32.225 31.823 0.109 0.000 0.930 34 V HN 0.898 nan 8.190 nan 0.000 0.499 35 T N 3.462 118.084 114.554 0.113 0.000 3.018 35 T HA 0.193 4.543 4.350 0.000 0.000 0.246 35 T C 0.399 175.117 174.700 0.030 0.000 1.026 35 T CA 0.837 62.964 62.100 0.045 0.000 1.081 35 T CB -0.204 68.650 68.868 -0.022 0.000 0.970 35 T HN 1.071 nan 8.240 nan 0.000 0.475 36 Q N 0.478 120.334 119.800 0.094 0.000 2.476 36 Q HA 0.431 4.771 4.340 0.000 0.000 0.236 36 Q C -1.996 174.062 176.000 0.097 0.000 0.844 36 Q CA -0.586 55.277 55.803 0.101 0.000 0.972 36 Q CB 0.872 29.691 28.738 0.135 0.000 1.498 36 Q HN -0.012 nan 8.270 nan 0.000 0.454 37 V N 4.018 123.984 119.914 0.086 0.000 2.405 37 V HA 0.220 4.340 4.120 0.000 0.000 0.264 37 V C -0.000 176.116 176.094 0.038 0.000 1.048 37 V CA 0.035 62.381 62.300 0.076 0.000 0.966 37 V CB 0.201 32.077 31.823 0.087 0.000 1.015 37 V HN 0.714 nan 8.190 nan 0.000 0.477 38 K N 2.673 123.074 120.400 0.002 0.000 2.182 38 K HA 0.729 5.049 4.320 0.000 0.000 0.262 38 K C -0.771 175.762 176.600 -0.112 0.000 0.957 38 K CA -0.811 55.429 56.287 -0.077 0.000 0.842 38 K CB 2.404 34.808 32.500 -0.161 0.000 1.099 38 K HN 0.456 nan 8.250 nan 0.000 0.438 39 D N 1.648 121.992 120.400 -0.093 0.000 2.589 39 D HA 0.212 4.852 4.640 0.000 0.000 0.268 39 D C 0.578 176.814 176.300 -0.105 0.000 1.182 39 D CA -0.745 53.213 54.000 -0.070 0.000 1.087 39 D CB 0.738 41.524 40.800 -0.024 0.000 1.186 39 D HN 0.463 nan 8.370 nan 0.000 0.620 40 L N 0.615 121.806 121.223 -0.053 0.000 2.622 40 L HA 0.232 4.572 4.340 0.000 0.000 0.233 40 L C 1.793 178.638 176.870 -0.043 0.000 1.156 40 L CA 0.678 55.492 54.840 -0.043 0.000 0.866 40 L CB -0.907 41.148 42.059 -0.007 0.000 0.980 40 L HN 0.407 nan 8.230 nan 0.000 0.448 41 A N -0.392 122.401 122.820 -0.045 0.000 1.835 41 A HA -0.038 4.282 4.320 0.000 0.000 0.213 41 A C 0.964 178.517 177.584 -0.051 0.000 1.210 41 A CA 0.767 52.782 52.037 -0.037 0.000 0.605 41 A CB -0.454 18.530 19.000 -0.027 0.000 0.860 41 A HN 0.435 nan 8.150 nan 0.000 0.447 42 N N 0.226 118.881 118.700 -0.074 0.000 2.426 42 N HA 0.385 5.125 4.740 0.000 0.000 0.275 42 N C -0.013 175.406 175.510 -0.151 0.000 1.019 42 N CA -0.021 52.975 53.050 -0.089 0.000 0.941 42 N CB 1.159 39.599 38.487 -0.078 0.000 1.123 42 N HN 0.385 nan 8.380 nan 0.000 0.486 43 D N 1.507 121.837 120.400 -0.117 0.000 4.230 43 D HA -0.211 4.429 4.640 0.000 0.000 0.136 43 D C 0.353 176.597 176.300 -0.094 0.000 0.802 43 D CA 2.250 56.176 54.000 -0.124 0.000 1.112 43 D CB -0.984 39.647 40.800 -0.282 0.000 0.557 43 D HN 0.766 nan 8.370 nan 0.000 0.557 44 G N 0.064 108.780 108.800 -0.140 0.000 4.806 44 G HA2 0.350 4.310 3.960 0.000 0.000 0.222 44 G HA3 0.350 4.310 3.960 0.000 0.000 0.222 44 G C -0.603 174.327 174.900 0.050 0.000 0.789 44 G CA 0.473 45.552 45.100 -0.034 0.000 1.154 44 G HN 0.692 nan 8.290 nan 0.000 0.693 45 Y N -1.187 119.124 120.300 0.018 0.000 2.634 45 Y HA 0.851 5.401 4.550 0.000 0.000 0.340 45 Y C -0.247 175.669 175.900 0.027 0.000 1.058 45 Y CA -1.894 56.219 58.100 0.021 0.000 1.081 45 Y CB 1.270 39.742 38.460 0.021 0.000 1.295 45 Y HN -0.052 nan 8.280 nan 0.000 0.487 46 R N 1.583 122.267 120.500 0.307 0.000 2.229 46 R HA 0.806 5.146 4.340 0.000 0.000 0.332 46 R C -0.884 175.606 176.300 0.317 0.000 0.989 46 R CA -0.248 55.974 56.100 0.204 0.000 0.842 46 R CB 1.226 31.599 30.300 0.122 0.000 1.119 46 R HN 0.958 nan 8.270 nan 0.000 0.456 47 A N 3.271 126.264 122.820 0.288 0.000 3.201 47 A HA 0.724 5.044 4.320 0.000 0.000 0.303 47 A C -1.466 176.244 177.584 0.210 0.000 1.173 47 A CA -0.644 51.573 52.037 0.300 0.000 0.621 47 A CB 1.404 20.699 19.000 0.491 0.000 1.468 47 A HN 0.625 nan 8.150 nan 0.000 0.632 48 I N 0.407 121.113 120.570 0.228 0.000 2.623 48 I HA 0.160 4.330 4.170 0.000 0.000 0.265 48 I C -0.736 175.515 176.117 0.224 0.000 1.365 48 I CA -0.085 61.332 61.300 0.195 0.000 1.203 48 I CB 0.877 38.979 38.000 0.169 0.000 1.522 48 I HN 0.919 nan 8.210 nan 0.000 0.442 49 Q N 5.617 125.533 119.800 0.194 0.000 2.392 49 Q HA 0.528 4.868 4.340 0.000 0.000 0.262 49 Q C -1.140 174.994 176.000 0.225 0.000 1.003 49 Q CA -0.041 55.880 55.803 0.197 0.000 0.888 49 Q CB 1.341 30.188 28.738 0.182 0.000 1.260 49 Q HN 0.543 nan 8.270 nan 0.000 0.435 50 V N -0.424 119.657 119.914 0.278 0.000 3.114 50 V HA 0.738 4.858 4.120 0.000 0.000 0.308 50 V C -0.832 175.470 176.094 0.347 0.000 1.168 50 V CA -0.823 61.645 62.300 0.280 0.000 1.015 50 V CB 2.263 34.267 31.823 0.301 0.000 1.050 50 V HN 0.770 nan 8.190 nan 0.000 0.433 51 T N 1.672 116.379 114.554 0.255 0.000 2.881 51 T HA 0.615 4.965 4.350 0.000 0.000 0.290 51 T C 0.379 175.130 174.700 0.086 0.000 1.000 51 T CA 0.265 62.524 62.100 0.264 0.000 0.978 51 T CB 2.042 71.086 68.868 0.293 0.000 0.997 51 T HN 0.973 nan 8.240 nan 0.000 0.443 52 T N 1.523 116.070 114.554 -0.013 0.000 3.156 52 T HA 0.282 4.632 4.350 0.000 0.000 0.236 52 T C 1.619 176.299 174.700 -0.034 0.000 0.978 52 T CA 0.479 62.534 62.100 -0.074 0.000 1.240 52 T CB -0.511 68.236 68.868 -0.202 0.000 0.951 52 T HN 0.659 nan 8.240 nan 0.000 0.420 53 G N 1.394 110.184 108.800 -0.017 0.000 2.394 53 G HA2 0.470 4.430 3.960 0.000 0.000 0.256 53 G HA3 0.470 4.430 3.960 0.000 0.000 0.256 53 G C -0.374 174.532 174.900 0.010 0.000 1.504 53 G CA 0.185 45.289 45.100 0.007 0.000 1.051 53 G HN 0.738 nan 8.290 nan 0.000 0.550 54 A N -1.321 121.511 122.820 0.019 0.000 2.427 54 A HA 0.691 5.011 4.320 0.000 0.000 0.298 54 A C -0.393 177.203 177.584 0.019 0.000 1.036 54 A CA -0.553 51.486 52.037 0.002 0.000 0.701 54 A CB 1.836 20.832 19.000 -0.007 0.000 1.250 54 A HN 0.411 nan 8.150 nan 0.000 0.412 55 K N 1.126 121.531 120.400 0.008 0.000 2.295 55 K HA 0.466 4.786 4.320 0.000 0.000 0.239 55 K C -0.803 175.805 176.600 0.013 0.000 0.991 55 K CA -0.624 55.679 56.287 0.026 0.000 0.845 55 K CB 1.725 34.254 32.500 0.047 0.000 1.197 55 K HN 0.772 nan 8.250 nan 0.000 0.441 56 K N 1.003 121.417 120.400 0.024 0.000 2.258 56 K HA 0.225 4.545 4.320 0.000 0.000 0.284 56 K C 0.642 177.256 176.600 0.023 0.000 1.051 56 K CA -0.191 56.107 56.287 0.019 0.000 0.923 56 K CB 1.158 33.671 32.500 0.021 0.000 1.046 56 K HN 0.596 nan 8.250 nan 0.000 0.474 57 A N 3.327 126.157 122.820 0.016 0.000 2.216 57 A HA -0.130 4.190 4.320 0.000 0.000 0.214 57 A C 1.095 178.696 177.584 0.029 0.000 1.160 57 A CA 0.994 53.045 52.037 0.023 0.000 0.725 57 A CB -0.323 18.686 19.000 0.014 0.000 0.784 57 A HN 0.706 nan 8.150 nan 0.000 0.472 58 N N -0.466 118.248 118.700 0.025 0.000 2.395 58 N HA -0.007 4.733 4.740 0.000 0.000 0.175 58 N C 1.263 176.790 175.510 0.028 0.000 1.029 58 N CA 0.520 53.584 53.050 0.023 0.000 0.897 58 N CB -0.040 38.458 38.487 0.018 0.000 0.991 58 N HN 0.343 nan 8.380 nan 0.000 0.441 59 R N 0.389 120.908 120.500 0.033 0.000 2.437 59 R HA 0.210 4.550 4.340 0.000 0.000 0.257 59 R C -0.224 176.104 176.300 0.048 0.000 0.927 59 R CA -0.104 56.017 56.100 0.035 0.000 1.078 59 R CB 0.527 30.847 30.300 0.033 0.000 1.161 59 R HN -0.041 nan 8.270 nan 0.000 0.529 60 V N 3.546 123.496 119.914 0.060 0.000 2.368 60 V HA 0.104 4.224 4.120 0.000 0.000 0.266 60 V C 0.301 176.445 176.094 0.083 0.000 1.045 60 V CA -0.256 62.098 62.300 0.090 0.000 0.899 60 V CB 0.973 32.870 31.823 0.124 0.000 1.006 60 V HN 0.391 nan 8.190 nan 0.000 0.470 61 T N 3.467 118.062 114.554 0.069 0.000 2.903 61 T HA 0.113 4.463 4.350 0.000 0.000 0.314 61 T C 1.101 175.832 174.700 0.052 0.000 1.078 61 T CA -0.114 62.014 62.100 0.047 0.000 1.114 61 T CB 0.736 69.620 68.868 0.027 0.000 0.987 61 T HN 0.665 nan 8.240 nan 0.000 0.548 62 K N 2.201 122.623 120.400 0.037 0.000 2.044 62 K HA -0.021 4.299 4.320 0.000 0.000 0.210 62 K C -0.691 175.923 176.600 0.023 0.000 1.049 62 K CA 1.517 57.825 56.287 0.035 0.000 0.927 62 K CB -1.336 31.177 32.500 0.022 0.000 0.713 62 K HN 0.539 nan 8.250 nan 0.000 0.443 63 P HA -0.149 nan 4.420 nan 0.000 0.218 63 P C 0.568 177.846 177.300 -0.037 0.000 1.148 63 P CA 1.295 64.380 63.100 -0.026 0.000 0.822 63 P CB 0.124 31.801 31.700 -0.038 0.000 0.784 64 E N -0.437 119.760 120.200 -0.004 0.000 2.028 64 E HA -0.107 4.243 4.350 0.000 0.000 0.190 64 E C 2.182 178.795 176.600 0.020 0.000 0.984 64 E CA 1.056 57.456 56.400 0.000 0.000 0.800 64 E CB -0.630 29.124 29.700 0.091 0.000 0.758 64 E HN 0.075 nan 8.360 nan 0.000 0.448 65 A N 1.127 124.033 122.820 0.144 0.000 1.927 65 A HA -0.196 4.124 4.320 0.000 0.000 0.220 65 A C 2.374 180.084 177.584 0.211 0.000 1.185 65 A CA 2.030 54.219 52.037 0.253 0.000 0.639 65 A CB -1.185 17.910 19.000 0.158 0.000 0.820 65 A HN 0.389 nan 8.150 nan 0.000 0.451 66 G N -2.292 106.557 108.800 0.081 0.000 2.464 66 G HA2 -0.178 3.782 3.960 0.000 0.000 0.217 66 G HA3 -0.178 3.782 3.960 0.000 0.000 0.217 66 G C 1.363 176.273 174.900 0.016 0.000 1.138 66 G CA 0.965 46.099 45.100 0.056 0.000 0.793 66 G HN 0.836 nan 8.290 nan 0.000 0.539 67 H N -0.205 118.703 119.070 -0.270 0.000 2.460 67 H HA -0.053 4.503 4.556 0.000 0.000 0.297 67 H C 0.273 175.339 175.328 -0.436 0.000 1.103 67 H CA 0.378 56.172 56.048 -0.422 0.000 1.292 67 H CB -0.151 29.223 29.762 -0.647 0.000 1.376 67 H HN 0.375 nan 8.280 nan 0.000 0.531 68 F N -0.084 119.898 119.950 0.052 0.000 2.541 68 F HA 0.351 4.878 4.527 0.000 0.000 0.351 68 F C 0.725 176.538 175.800 0.022 0.000 1.209 68 F CA 0.058 58.050 58.000 -0.013 0.000 1.277 68 F CB 0.702 39.691 39.000 -0.018 0.000 1.632 68 F HN 0.184 nan 8.300 nan 0.000 0.619 69 A N 0.728 123.624 122.820 0.127 0.000 1.827 69 A HA 0.121 4.441 4.320 0.000 0.000 0.196 69 A C 1.854 179.479 177.584 0.069 0.000 1.833 69 A CA -0.212 51.880 52.037 0.093 0.000 1.363 69 A CB 0.150 19.192 19.000 0.070 0.000 1.439 69 A HN 0.371 nan 8.150 nan 0.000 0.391 70 K N 0.387 120.827 120.400 0.067 0.000 2.062 70 K HA 0.243 4.563 4.320 0.000 0.000 0.205 70 K C 1.035 177.669 176.600 0.056 0.000 1.051 70 K CA 1.117 57.437 56.287 0.056 0.000 0.941 70 K CB -0.042 32.495 32.500 0.061 0.000 0.719 70 K HN 0.515 nan 8.250 nan 0.000 0.440 71 A N 0.288 123.150 122.820 0.070 0.000 2.312 71 A HA 0.599 4.919 4.320 0.000 0.000 0.310 71 A C -0.148 177.491 177.584 0.092 0.000 1.139 71 A CA -0.448 51.634 52.037 0.075 0.000 0.886 71 A CB 0.647 19.693 19.000 0.077 0.000 1.350 71 A HN 0.210 nan 8.150 nan 0.000 0.479 72 G N -0.462 108.383 108.800 0.075 0.000 2.313 72 G HA2 0.437 4.397 3.960 0.000 0.000 0.250 72 G HA3 0.437 4.397 3.960 0.000 0.000 0.250 72 G C 0.177 175.118 174.900 0.069 0.000 1.281 72 G CA 0.294 45.430 45.100 0.059 0.000 0.917 72 G HN 1.244 nan 8.290 nan 0.000 0.501 73 V N 2.187 122.133 119.914 0.052 0.000 2.924 73 V HA 0.477 4.597 4.120 0.000 0.000 0.305 73 V C 0.673 176.653 176.094 -0.191 0.000 1.073 73 V CA 0.417 62.708 62.300 -0.015 0.000 1.098 73 V CB 1.400 33.236 31.823 0.023 0.000 1.000 73 V HN 0.987 nan 8.190 nan 0.000 0.484 74 E N 3.486 123.389 120.200 -0.495 0.000 2.951 74 E HA 0.321 4.671 4.350 0.000 0.000 0.110 74 E C 0.321 176.589 176.600 -0.553 0.000 0.875 74 E CA 0.496 56.661 56.400 -0.392 0.000 1.559 74 E CB -0.102 29.472 29.700 -0.210 0.000 0.927 74 E HN 1.407 nan 8.360 nan 0.000 0.336 75 A N 0.533 122.775 122.820 -0.965 0.000 5.228 75 A HA -0.109 4.211 4.320 0.000 0.000 0.354 75 A C 1.165 178.558 177.584 -0.318 0.000 1.628 75 A CA 2.075 53.708 52.037 -0.673 0.000 0.701 75 A CB -1.929 16.936 19.000 -0.225 0.000 1.503 75 A HN 1.586 nan 8.150 nan 0.000 0.412 76 G N -3.268 105.483 108.800 -0.082 0.000 2.879 76 G HA2 0.141 4.101 3.960 0.000 0.000 0.686 76 G HA3 0.141 4.101 3.960 0.000 0.000 0.686 76 G C 0.230 175.243 174.900 0.188 0.000 1.115 76 G CA 0.874 46.002 45.100 0.048 0.000 0.770 76 G HN 1.465 nan 8.290 nan 0.000 0.601 77 R N 0.766 121.393 120.500 0.212 0.000 2.366 77 R HA -0.249 4.091 4.340 0.000 0.000 0.249 77 R C 1.849 178.351 176.300 0.338 0.000 1.064 77 R CA 3.124 59.408 56.100 0.306 0.000 0.925 77 R CB -0.377 30.160 30.300 0.395 0.000 0.952 77 R HN 1.960 nan 8.270 nan 0.000 0.444 78 G N -2.240 106.842 108.800 0.470 0.000 2.529 78 G HA2 0.426 4.386 3.960 0.000 0.000 0.238 78 G HA3 0.426 4.386 3.960 0.000 0.000 0.238 78 G C -1.899 173.026 174.900 0.042 0.000 1.207 78 G CA -0.834 44.273 45.100 0.011 0.000 0.928 78 G HN -0.002 nan 8.290 nan 0.000 0.495 79 L N 0.505 121.431 121.223 -0.496 0.000 2.406 79 L HA 0.584 4.924 4.340 0.000 0.000 0.272 79 L C -0.638 176.023 176.870 -0.348 0.000 0.980 79 L CA -0.642 54.138 54.840 -0.101 0.000 0.831 79 L CB 0.880 42.936 42.059 -0.005 0.000 1.253 79 L HN 0.669 nan 8.230 nan 0.000 0.406 80 W N 1.228 122.525 121.300 -0.004 0.000 2.853 80 W HA 0.621 5.281 4.660 0.000 0.000 0.570 80 W C -0.162 176.261 176.519 -0.159 0.000 1.387 80 W CA -0.390 56.887 57.345 -0.113 0.000 1.127 80 W CB 1.554 30.901 29.460 -0.187 0.000 2.989 80 W HN 0.488 nan 8.180 nan 0.000 0.723 81 E N 0.345 120.481 120.200 -0.107 0.000 2.537 81 E HA 0.232 4.582 4.350 0.000 0.000 0.301 81 E C -2.268 174.086 176.600 -0.409 0.000 0.990 81 E CA -0.319 55.989 56.400 -0.153 0.000 0.828 81 E CB 1.077 30.761 29.700 -0.026 0.000 1.243 81 E HN 0.142 nan 8.360 nan 0.000 0.414 82 F N 3.218 123.241 119.950 0.120 0.000 2.460 82 F HA 0.494 5.021 4.527 0.000 0.000 0.341 82 F C 0.566 176.411 175.800 0.074 0.000 1.130 82 F CA -0.900 57.149 58.000 0.080 0.000 0.962 82 F CB 1.250 40.288 39.000 0.062 0.000 1.171 82 F HN 0.159 nan 8.300 nan 0.000 0.436 83 R N 3.208 123.830 120.500 0.202 0.000 2.641 83 R HA 0.586 4.926 4.340 0.000 0.000 0.269 83 R C -0.696 175.691 176.300 0.144 0.000 1.074 83 R CA -0.517 55.669 56.100 0.144 0.000 1.133 83 R CB 0.703 31.035 30.300 0.053 0.000 1.029 83 R HN 0.660 nan 8.270 nan 0.000 0.488 84 L N -1.838 119.458 121.223 0.121 0.000 2.333 84 L HA 0.807 5.147 4.340 0.000 0.000 0.263 84 L C -0.212 176.694 176.870 0.059 0.000 1.014 84 L CA -0.959 53.928 54.840 0.077 0.000 0.820 84 L CB 2.010 44.106 42.059 0.062 0.000 1.352 84 L HN 0.552 nan 8.230 nan 0.000 0.421 85 A N 0.847 123.687 122.820 0.034 0.000 3.064 85 A HA 0.617 4.937 4.320 0.000 0.000 0.339 85 A C 0.073 177.665 177.584 0.014 0.000 1.078 85 A CA -0.238 51.816 52.037 0.027 0.000 0.869 85 A CB -0.605 18.409 19.000 0.022 0.000 1.067 85 A HN 0.910 nan 8.150 nan 0.000 0.480 86 E N -0.515 119.695 120.200 0.016 0.000 2.957 86 E HA -0.173 4.177 4.350 0.000 0.000 0.287 86 E C 0.454 177.050 176.600 -0.008 0.000 0.976 86 E CA 0.715 57.119 56.400 0.007 0.000 0.907 86 E CB -1.570 28.134 29.700 0.006 0.000 1.456 86 E HN 1.000 nan 8.360 nan 0.000 0.421 87 G N 1.330 110.122 108.800 -0.014 0.000 2.990 87 G HA2 0.406 4.366 3.960 0.000 0.000 0.300 87 G HA3 0.406 4.366 3.960 0.000 0.000 0.300 87 G C -0.237 174.635 174.900 -0.048 0.000 1.498 87 G CA -0.530 44.547 45.100 -0.038 0.000 1.074 87 G HN 0.022 nan 8.290 nan 0.000 0.542 88 E N 1.095 121.260 120.200 -0.058 0.000 2.391 88 E HA 0.444 4.794 4.350 0.000 0.000 0.255 88 E C -0.312 176.202 176.600 -0.143 0.000 1.187 88 E CA 0.115 56.475 56.400 -0.067 0.000 0.941 88 E CB 1.271 30.942 29.700 -0.049 0.000 1.010 88 E HN 0.527 nan 8.360 nan 0.000 0.458 89 E N -0.005 120.115 120.200 -0.133 0.000 2.388 89 E HA 0.224 4.574 4.350 0.000 0.000 0.280 89 E C -1.451 175.111 176.600 -0.063 0.000 1.019 89 E CA -0.642 55.624 56.400 -0.223 0.000 0.806 89 E CB 0.989 30.612 29.700 -0.128 0.000 1.246 89 E HN 0.164 nan 8.360 nan 0.000 0.443 90 F N 1.029 120.987 119.950 0.012 0.000 2.495 90 F HA 0.092 4.619 4.527 0.000 0.000 0.365 90 F C 1.871 177.684 175.800 0.022 0.000 1.090 90 F CA -0.117 57.892 58.000 0.014 0.000 1.235 90 F CB 0.875 39.880 39.000 0.009 0.000 1.119 90 F HN 0.400 nan 8.300 nan 0.000 0.562 91 T N 2.503 117.198 114.554 0.235 0.000 3.320 91 T HA 0.097 4.447 4.350 0.000 0.000 0.258 91 T C 0.128 174.893 174.700 0.109 0.000 1.176 91 T CA 0.330 62.511 62.100 0.134 0.000 1.037 91 T CB -0.776 68.148 68.868 0.092 0.000 0.958 91 T HN 0.299 nan 8.240 nan 0.000 0.545 92 V N -0.090 119.902 119.914 0.129 0.000 2.919 92 V HA 0.756 4.876 4.120 0.000 0.000 0.316 92 V C 0.669 176.830 176.094 0.111 0.000 1.077 92 V CA -0.788 61.569 62.300 0.095 0.000 0.977 92 V CB 1.690 33.548 31.823 0.059 0.000 1.039 92 V HN 0.278 nan 8.190 nan 0.000 0.441 93 G N 2.882 111.734 108.800 0.087 0.000 2.198 93 G HA2 -0.052 3.908 3.960 0.000 0.000 0.280 93 G HA3 -0.052 3.908 3.960 0.000 0.000 0.280 93 G C 0.308 175.256 174.900 0.081 0.000 0.954 93 G CA 0.590 45.736 45.100 0.077 0.000 1.281 93 G HN 0.878 nan 8.290 nan 0.000 0.373 94 Q N 2.448 122.300 119.800 0.086 0.000 2.237 94 Q HA 0.179 4.519 4.340 0.000 0.000 0.252 94 Q C 0.695 176.713 176.000 0.031 0.000 0.877 94 Q CA -0.408 55.443 55.803 0.080 0.000 1.011 94 Q CB -0.091 28.694 28.738 0.078 0.000 1.118 94 Q HN 0.514 nan 8.270 nan 0.000 0.458 95 S N 1.003 116.719 115.700 0.027 0.000 4.684 95 S HA -0.171 4.299 4.470 0.000 0.000 0.564 95 S C 0.004 174.594 174.600 -0.016 0.000 0.942 95 S CA 0.618 58.822 58.200 0.006 0.000 1.089 95 S CB -0.354 62.848 63.200 0.003 0.000 1.736 95 S HN 0.405 nan 8.310 nan 0.000 0.387 96 I N 3.431 123.982 120.570 -0.033 0.000 2.354 96 I HA 0.264 4.434 4.170 0.000 0.000 0.292 96 I C 0.687 176.766 176.117 -0.064 0.000 0.989 96 I CA -0.503 60.758 61.300 -0.066 0.000 1.188 96 I CB 1.677 39.614 38.000 -0.104 0.000 1.342 96 I HN 0.393 nan 8.210 nan 0.000 0.457 97 S N 3.436 119.098 115.700 -0.062 0.000 2.681 97 S HA 0.098 4.568 4.470 0.000 0.000 0.270 97 S C 1.295 175.865 174.600 -0.051 0.000 1.209 97 S CA -0.739 57.435 58.200 -0.044 0.000 0.988 97 S CB 1.901 65.083 63.200 -0.031 0.000 1.006 97 S HN 0.635 nan 8.310 nan 0.000 0.558 98 V N 0.394 120.308 119.914 0.001 0.000 3.078 98 V HA -0.157 3.963 4.120 0.000 0.000 0.265 98 V C 1.828 177.953 176.094 0.051 0.000 1.122 98 V CA 1.969 64.316 62.300 0.077 0.000 1.141 98 V CB -1.542 30.357 31.823 0.125 0.000 0.735 98 V HN 0.983 nan 8.190 nan 0.000 0.498 99 E N 0.657 120.850 120.200 -0.011 0.000 2.245 99 E HA -0.355 3.995 4.350 0.000 0.000 0.217 99 E C 2.133 178.679 176.600 -0.089 0.000 1.069 99 E CA 2.284 58.664 56.400 -0.034 0.000 0.877 99 E CB -0.912 28.756 29.700 -0.054 0.000 0.757 99 E HN 0.518 nan 8.360 nan 0.000 0.464 100 L N 0.481 121.572 121.223 -0.221 0.000 2.040 100 L HA -0.227 4.113 4.340 0.000 0.000 0.228 100 L C 1.531 178.170 176.870 -0.384 0.000 1.092 100 L CA 2.059 56.647 54.840 -0.420 0.000 0.805 100 L CB -0.795 40.798 42.059 -0.776 0.000 0.905 100 L HN 0.242 nan 8.230 nan 0.000 0.443 101 F N -0.044 119.867 119.950 -0.065 0.000 2.727 101 F HA 0.158 4.685 4.527 0.000 0.000 0.349 101 F C 1.564 177.339 175.800 -0.042 0.000 1.172 101 F CA -0.059 57.909 58.000 -0.054 0.000 1.355 101 F CB -1.009 37.959 39.000 -0.054 0.000 1.546 101 F HN 0.098 nan 8.300 nan 0.000 0.596 102 A N 0.699 123.550 122.820 0.053 0.000 1.904 102 A HA -0.175 4.145 4.320 0.000 0.000 0.207 102 A C 2.169 179.778 177.584 0.042 0.000 1.231 102 A CA 1.764 53.821 52.037 0.034 0.000 0.655 102 A CB -0.637 18.361 19.000 -0.004 0.000 0.875 102 A HN 0.355 nan 8.150 nan 0.000 0.478 103 D N -0.396 120.017 120.400 0.022 0.000 2.264 103 D HA -0.007 4.633 4.640 0.000 0.000 0.208 103 D C 0.461 176.783 176.300 0.037 0.000 0.966 103 D CA 0.372 54.385 54.000 0.021 0.000 0.864 103 D CB -0.385 40.419 40.800 0.008 0.000 0.933 103 D HN 0.079 nan 8.370 nan 0.000 0.499 104 V N 2.245 122.198 119.914 0.064 0.000 2.441 104 V HA -0.101 4.019 4.120 0.000 0.000 0.279 104 V C 1.362 177.508 176.094 0.086 0.000 0.990 104 V CA 0.875 63.233 62.300 0.097 0.000 1.116 104 V CB 0.319 32.254 31.823 0.187 0.000 0.977 104 V HN 0.032 nan 8.190 nan 0.000 0.470 105 K N 3.905 124.331 120.400 0.043 0.000 2.399 105 K HA 0.182 4.502 4.320 0.000 0.000 0.204 105 K C 0.565 177.163 176.600 -0.002 0.000 1.023 105 K CA -0.244 56.051 56.287 0.013 0.000 1.127 105 K CB 0.809 33.312 32.500 0.006 0.000 0.856 105 K HN 0.460 nan 8.250 nan 0.000 0.514 106 K N 0.456 120.864 120.400 0.013 0.000 3.257 106 K HA 0.257 4.577 4.320 0.000 0.000 0.185 106 K C -0.078 176.507 176.600 -0.025 0.000 1.120 106 K CA -0.214 56.074 56.287 0.002 0.000 1.419 106 K CB 0.170 32.683 32.500 0.023 0.000 1.952 106 K HN -0.191 nan 8.250 nan 0.000 0.477 107 V N 1.891 121.803 119.914 -0.004 0.000 3.288 107 V HA -0.178 3.942 4.120 0.000 0.000 0.473 107 V C -0.217 175.861 176.094 -0.026 0.000 0.682 107 V CA 0.302 62.577 62.300 -0.041 0.000 2.015 107 V CB -0.203 31.512 31.823 -0.180 0.000 2.472 107 V HN 0.608 nan 8.190 nan 0.000 0.499 108 D N 2.094 122.495 120.400 0.003 0.000 2.232 108 D HA 0.246 4.886 4.640 0.000 0.000 0.220 108 D C 0.731 177.030 176.300 -0.001 0.000 0.982 108 D CA 1.859 55.865 54.000 0.011 0.000 0.892 108 D CB 0.329 41.153 40.800 0.039 0.000 1.040 108 D HN 0.995 nan 8.370 nan 0.000 0.463 109 V N 1.310 121.230 119.914 0.010 0.000 3.434 109 V HA -0.177 3.943 4.120 0.000 0.000 0.459 109 V C -0.370 175.735 176.094 0.017 0.000 0.681 109 V CA 0.096 62.398 62.300 0.002 0.000 1.967 109 V CB -1.679 30.124 31.823 -0.033 0.000 2.417 109 V HN 0.144 nan 8.190 nan 0.000 0.495 110 T N 4.286 118.865 114.554 0.042 0.000 2.882 110 T HA 0.727 5.077 4.350 0.000 0.000 0.287 110 T C 0.591 175.313 174.700 0.038 0.000 0.992 110 T CA 0.249 62.373 62.100 0.040 0.000 1.076 110 T CB 1.865 70.768 68.868 0.058 0.000 0.961 110 T HN 1.321 nan 8.240 nan 0.000 0.490 111 G N 1.121 109.936 108.800 0.026 0.000 2.660 111 G HA2 0.530 4.490 3.960 0.000 0.000 0.294 111 G HA3 0.530 4.490 3.960 0.000 0.000 0.294 111 G C 0.310 175.223 174.900 0.021 0.000 1.369 111 G CA -0.611 44.504 45.100 0.026 0.000 0.912 111 G HN 0.583 nan 8.290 nan 0.000 0.479 112 T N -0.051 114.518 114.554 0.026 0.000 4.316 112 T HA 0.431 4.781 4.350 0.000 0.000 0.203 112 T C 0.795 175.491 174.700 -0.007 0.000 0.852 112 T CA 1.365 63.472 62.100 0.013 0.000 2.337 112 T CB -0.268 68.611 68.868 0.019 0.000 1.461 112 T HN 1.009 nan 8.240 nan 0.000 0.301 113 S N -0.947 114.746 115.700 -0.012 0.000 2.688 113 S HA 0.304 4.774 4.470 0.000 0.000 0.269 113 S C -1.827 172.754 174.600 -0.030 0.000 1.060 113 S CA -0.987 57.197 58.200 -0.027 0.000 0.844 113 S CB 0.417 63.590 63.200 -0.044 0.000 1.095 113 S HN 0.631 nan 8.310 nan 0.000 0.466 114 K N 0.577 120.953 120.400 -0.040 0.000 2.344 114 K HA 0.401 4.721 4.320 0.000 0.000 0.260 114 K C 0.581 177.152 176.600 -0.049 0.000 0.988 114 K CA 0.202 56.464 56.287 -0.041 0.000 0.909 114 K CB -0.220 32.250 32.500 -0.050 0.000 0.968 114 K HN 0.652 nan 8.250 nan 0.000 0.505 115 G N 1.486 110.263 108.800 -0.039 0.000 4.829 115 G HA2 0.075 4.035 3.960 0.000 0.000 0.320 115 G HA3 0.075 4.035 3.960 0.000 0.000 0.320 115 G C 0.337 175.214 174.900 -0.038 0.000 1.445 115 G CA -0.643 44.435 45.100 -0.038 0.000 1.151 115 G HN 0.449 nan 8.290 nan 0.000 0.572 116 K N 0.839 121.185 120.400 -0.091 0.000 2.116 116 K HA 0.125 4.445 4.320 0.000 0.000 0.203 116 K C 1.707 178.200 176.600 -0.178 0.000 1.052 116 K CA 0.799 57.014 56.287 -0.121 0.000 0.952 116 K CB -0.320 32.037 32.500 -0.239 0.000 0.729 116 K HN 0.737 nan 8.250 nan 0.000 0.446 117 G N 1.130 109.788 108.800 -0.236 0.000 2.749 117 G HA2 -0.343 3.617 3.960 0.000 0.000 0.242 117 G HA3 -0.343 3.617 3.960 0.000 0.000 0.242 117 G C 0.618 175.261 174.900 -0.429 0.000 1.364 117 G CA 0.802 45.798 45.100 -0.174 0.000 0.888 117 G HN 0.355 nan 8.290 nan 0.000 0.566 118 F N -2.922 117.011 119.950 -0.029 0.000 2.590 118 F HA -0.096 4.431 4.527 0.000 0.000 0.648 118 F C 2.416 178.198 175.800 -0.032 0.000 0.489 118 F CA 3.784 61.770 58.000 -0.024 0.000 0.676 118 F CB -1.400 37.587 39.000 -0.021 0.000 1.583 118 F HN 2.800 nan 8.300 nan 0.000 0.256 119 A N 0.443 122.677 122.820 -0.976 0.000 2.141 119 A HA 0.297 4.617 4.320 0.000 0.000 0.295 119 A C 2.136 179.723 177.584 0.005 0.000 2.126 119 A CA 2.604 54.301 52.037 -0.566 0.000 1.043 119 A CB -2.386 16.455 19.000 -0.264 0.000 1.433 119 A HN 3.399 nan 8.150 nan 0.000 0.686 120 G N -1.956 106.952 108.800 0.180 0.000 2.901 120 G HA2 0.325 4.285 3.960 0.000 0.000 0.654 120 G HA3 0.325 4.285 3.960 0.000 0.000 0.654 120 G C 0.363 175.318 174.900 0.092 0.000 1.550 120 G CA 0.729 45.947 45.100 0.197 0.000 0.978 120 G HN 2.576 nan 8.290 nan 0.000 0.566 121 T N -0.847 113.761 114.554 0.089 0.000 2.689 121 T HA 0.627 4.977 4.350 0.000 0.000 0.308 121 T C 1.850 176.578 174.700 0.046 0.000 1.021 121 T CA 1.047 63.153 62.100 0.010 0.000 0.973 121 T CB 1.210 70.088 68.868 0.016 0.000 1.113 121 T HN 2.289 nan 8.240 nan 0.000 0.522 122 V N -0.833 119.108 119.914 0.046 0.000 0.663 122 V HA -0.394 3.726 4.120 0.000 0.000 0.092 122 V C 2.113 178.222 176.094 0.025 0.000 1.173 122 V CA 2.183 64.540 62.300 0.095 0.000 3.186 122 V CB -2.008 29.884 31.823 0.115 0.000 0.398 122 V HN 1.067 nan 8.190 nan 0.000 0.384 123 K N 0.330 120.747 120.400 0.028 0.000 2.089 123 K HA -0.245 4.075 4.320 0.000 0.000 0.210 123 K C 2.216 178.732 176.600 -0.141 0.000 1.048 123 K CA 2.479 58.755 56.287 -0.017 0.000 0.926 123 K CB -0.152 32.379 32.500 0.051 0.000 0.714 123 K HN 0.572 nan 8.250 nan 0.000 0.448 124 R N -0.981 119.388 120.500 -0.218 0.000 2.052 124 R HA -0.070 4.270 4.340 0.000 0.000 0.224 124 R C 1.373 177.338 176.300 -0.558 0.000 1.165 124 R CA 1.837 57.648 56.100 -0.483 0.000 0.939 124 R CB -0.221 29.735 30.300 -0.574 0.000 0.834 124 R HN 0.318 nan 8.270 nan 0.000 0.435 125 W N 0.233 121.369 121.300 -0.272 0.000 3.220 125 W HA 0.303 4.963 4.660 -0.000 0.000 0.328 125 W C -0.384 176.037 176.519 -0.163 0.000 1.205 125 W CA -0.381 56.764 57.345 -0.334 0.000 1.773 125 W CB 0.324 29.337 29.460 -0.744 0.000 1.086 125 W HN 0.325 nan 8.180 nan 0.000 0.622 126 N N -0.015 118.750 118.700 0.109 0.000 2.771 126 N HA -0.202 4.538 4.740 0.000 0.000 0.249 126 N C -0.876 174.907 175.510 0.455 0.000 1.069 126 N CA -0.016 53.166 53.050 0.220 0.000 0.688 126 N CB -1.658 36.946 38.487 0.196 0.000 0.928 126 N HN 0.127 nan 8.380 nan 0.000 0.551 127 F N 1.506 121.534 119.950 0.130 0.000 2.390 127 F HA 0.234 4.761 4.527 0.000 0.000 0.361 127 F C 1.307 177.154 175.800 0.079 0.000 1.124 127 F CA -1.246 56.816 58.000 0.103 0.000 1.149 127 F CB 0.557 39.624 39.000 0.112 0.000 1.160 127 F HN -0.141 nan 8.300 nan 0.000 0.501 128 R N 2.422 123.043 120.500 0.201 0.000 2.481 128 R HA -0.027 4.313 4.340 0.000 0.000 0.291 128 R C 0.122 176.491 176.300 0.116 0.000 0.934 128 R CA 0.142 56.312 56.100 0.116 0.000 1.116 128 R CB -0.265 30.067 30.300 0.052 0.000 0.895 128 R HN 0.525 nan 8.270 nan 0.000 0.410 129 T N 4.286 118.907 114.554 0.111 0.000 2.933 129 T HA -0.053 4.297 4.350 0.000 0.000 0.306 129 T C 0.731 175.476 174.700 0.074 0.000 1.045 129 T CA 0.065 62.231 62.100 0.110 0.000 1.143 129 T CB 0.332 69.262 68.868 0.104 0.000 1.003 129 T HN 0.360 nan 8.240 nan 0.000 0.540 130 Q N 2.426 122.267 119.800 0.068 0.000 2.395 130 Q HA 0.088 4.428 4.340 0.000 0.000 0.271 130 Q C 0.402 176.405 176.000 0.005 0.000 1.026 130 Q CA -0.692 55.125 55.803 0.023 0.000 0.900 130 Q CB 0.329 29.070 28.738 0.005 0.000 1.266 130 Q HN 0.706 nan 8.270 nan 0.000 0.430 131 D N 0.596 120.993 120.400 -0.006 0.000 2.667 131 D HA -0.123 4.517 4.640 0.000 0.000 0.226 131 D C 0.158 176.414 176.300 -0.073 0.000 1.137 131 D CA 0.600 54.588 54.000 -0.020 0.000 0.855 131 D CB 0.608 41.414 40.800 0.010 0.000 1.194 131 D HN 0.605 nan 8.370 nan 0.000 0.492 132 A N 1.886 124.665 122.820 -0.070 0.000 2.030 132 A HA 0.062 4.382 4.320 0.000 0.000 0.215 132 A C 1.582 179.100 177.584 -0.109 0.000 1.164 132 A CA 1.298 53.299 52.037 -0.060 0.000 0.697 132 A CB 0.094 19.125 19.000 0.052 0.000 0.827 132 A HN 0.667 nan 8.150 nan 0.000 0.457 133 T N -2.705 111.765 114.554 -0.141 0.000 1.744 133 T HA 0.351 4.701 4.350 0.000 0.000 0.186 133 T C -0.331 174.340 174.700 -0.048 0.000 0.723 133 T CA 0.046 62.071 62.100 -0.125 0.000 1.264 133 T CB -0.069 68.692 68.868 -0.179 0.000 3.334 133 T HN 0.345 nan 8.240 nan 0.000 0.421 134 H N 1.097 120.154 119.070 -0.021 0.000 2.252 134 H HA -0.142 4.414 4.556 0.000 0.000 0.314 134 H C 1.243 176.554 175.328 -0.030 0.000 0.918 134 H CA 1.514 57.549 56.048 -0.022 0.000 1.042 134 H CB -1.623 28.127 29.762 -0.021 0.000 1.604 134 H HN 1.123 nan 8.280 nan 0.000 0.331 135 G N 1.534 110.386 108.800 0.087 0.000 2.634 135 G HA2 -0.449 3.511 3.960 0.000 0.000 0.318 135 G HA3 -0.449 3.511 3.960 0.000 0.000 0.318 135 G C 0.214 175.111 174.900 -0.005 0.000 1.207 135 G CA 0.979 46.098 45.100 0.032 0.000 0.987 135 G HN 1.254 nan 8.290 nan 0.000 0.547 136 N N -0.701 117.986 118.700 -0.021 0.000 4.088 136 N HA -0.091 4.649 4.740 0.000 0.000 0.318 136 N C -0.843 174.624 175.510 -0.072 0.000 2.184 136 N CA 1.391 54.398 53.050 -0.071 0.000 3.032 136 N CB -0.946 37.451 38.487 -0.150 0.000 0.280 136 N HN 1.357 nan 8.380 nan 0.000 0.793 137 S N 4.377 120.045 115.700 -0.053 0.000 2.774 137 S HA 0.417 4.887 4.470 0.000 0.000 0.297 137 S C 0.097 174.702 174.600 0.009 0.000 1.143 137 S CA -0.703 57.489 58.200 -0.013 0.000 1.090 137 S CB 0.885 64.087 63.200 0.003 0.000 1.019 137 S HN 0.545 nan 8.310 nan 0.000 0.482 138 L N 1.250 122.508 121.223 0.058 0.000 3.660 138 L HA -0.163 4.177 4.340 0.000 0.000 0.440 138 L C 0.005 176.949 176.870 0.124 0.000 1.262 138 L CA 0.622 55.536 54.840 0.124 0.000 0.837 138 L CB -3.360 38.745 42.059 0.078 0.000 1.689 138 L HN 0.689 nan 8.230 nan 0.000 0.890 139 S N -1.340 114.424 115.700 0.106 0.000 2.680 139 S HA 0.338 4.808 4.470 0.000 0.000 0.140 139 S C 0.950 175.579 174.600 0.050 0.000 1.357 139 S CA -0.605 57.649 58.200 0.090 0.000 1.201 139 S CB 0.347 63.562 63.200 0.024 0.000 1.547 139 S HN 0.591 nan 8.310 nan 0.000 0.411 140 H N 1.128 120.219 119.070 0.036 0.000 2.393 140 H HA 0.243 4.799 4.556 0.000 0.000 0.307 140 H C 1.166 176.529 175.328 0.059 0.000 1.038 140 H CA -0.125 55.946 56.048 0.039 0.000 1.351 140 H CB 0.429 30.208 29.762 0.028 0.000 1.464 140 H HN 0.198 nan 8.280 nan 0.000 0.575 141 R N 1.980 122.614 120.500 0.223 0.000 2.427 141 R HA 0.163 4.503 4.340 0.000 0.000 0.262 141 R C 0.208 176.605 176.300 0.161 0.000 0.943 141 R CA -0.133 56.061 56.100 0.156 0.000 1.081 141 R CB 0.831 31.185 30.300 0.090 0.000 1.166 141 R HN 0.073 nan 8.270 nan 0.000 0.534 142 V N -2.037 117.974 119.914 0.162 0.000 2.743 142 V HA 0.346 4.466 4.120 0.000 0.000 0.301 142 V C -1.729 174.475 176.094 0.184 0.000 1.057 142 V CA -1.804 60.587 62.300 0.152 0.000 1.006 142 V CB 1.457 33.351 31.823 0.119 0.000 1.024 142 V HN -0.106 nan 8.190 nan 0.000 0.473 143 P HA 0.127 nan 4.420 nan 0.000 0.215 143 P C 0.821 178.189 177.300 0.114 0.000 1.157 143 P CA 1.678 64.930 63.100 0.254 0.000 0.863 143 P CB -0.407 31.436 31.700 0.239 0.000 0.787 144 G N 0.274 109.124 108.800 0.083 0.000 3.347 144 G HA2 -0.017 3.943 3.960 0.000 0.000 0.597 144 G HA3 -0.017 3.943 3.960 0.000 0.000 0.597 144 G C -0.117 174.794 174.900 0.017 0.000 0.831 144 G CA -0.064 45.060 45.100 0.041 0.000 0.778 144 G HN 0.487 nan 8.290 nan 0.000 0.459 145 S N 0.152 115.863 115.700 0.019 0.000 3.162 145 S HA -0.156 4.314 4.470 0.000 0.000 0.840 145 S C 0.993 175.604 174.600 0.019 0.000 0.985 145 S CA 1.261 59.468 58.200 0.011 0.000 1.295 145 S CB -0.881 62.315 63.200 -0.007 0.000 1.006 145 S HN 2.260 nan 8.310 nan 0.000 0.370 146 I N 2.585 123.173 120.570 0.030 0.000 4.102 146 I HA 0.673 4.843 4.170 0.000 0.000 0.325 146 I C 0.759 176.908 176.117 0.052 0.000 1.471 146 I CA 0.258 61.584 61.300 0.044 0.000 1.133 146 I CB 0.327 38.357 38.000 0.051 0.000 1.184 146 I HN 0.784 nan 8.210 nan 0.000 0.451 147 G N 1.444 110.271 108.800 0.044 0.000 2.562 147 G HA2 0.316 4.276 3.960 0.000 0.000 0.190 147 G HA3 0.316 4.276 3.960 0.000 0.000 0.190 147 G C -0.538 174.390 174.900 0.046 0.000 1.196 147 G CA 0.573 45.712 45.100 0.065 0.000 0.986 147 G HN 0.166 nan 8.290 nan 0.000 0.512 148 Q N -0.845 118.981 119.800 0.044 0.000 2.006 148 Q HA 0.346 4.686 4.340 0.000 0.000 0.158 148 Q C -0.000 176.010 176.000 0.017 0.000 0.530 148 Q CA 0.376 56.198 55.803 0.030 0.000 0.784 148 Q CB 0.799 29.562 28.738 0.042 0.000 1.031 148 Q HN 0.632 nan 8.270 nan 0.000 0.368 149 N N -0.676 118.033 118.700 0.015 0.000 3.452 149 N HA 0.038 4.778 4.740 0.000 0.000 0.231 149 N C -0.138 175.371 175.510 -0.002 0.000 1.264 149 N CA 0.762 53.815 53.050 0.004 0.000 0.928 149 N CB 1.111 39.601 38.487 0.005 0.000 1.547 149 N HN 0.291 nan 8.380 nan 0.000 0.509 150 Q N 0.291 120.086 119.800 -0.008 0.000 2.253 150 Q HA -0.377 3.963 4.340 0.000 0.000 0.335 150 Q C 0.817 176.807 176.000 -0.017 0.000 2.262 150 Q CA 3.927 59.723 55.803 -0.012 0.000 0.712 150 Q CB -1.871 26.863 28.738 -0.007 0.000 1.043 150 Q HN 0.801 nan 8.270 nan 0.000 0.785 151 T N 1.465 116.014 114.554 -0.008 0.000 2.531 151 T HA -0.204 4.146 4.350 0.000 0.000 0.261 151 T C -0.843 173.841 174.700 -0.027 0.000 1.141 151 T CA 2.435 64.531 62.100 -0.007 0.000 1.176 151 T CB -1.301 67.573 68.868 0.010 0.000 0.863 151 T HN 0.565 nan 8.240 nan 0.000 0.424 152 P HA 0.004 nan 4.420 nan 0.000 0.212 152 P C 1.217 178.445 177.300 -0.119 0.000 1.178 152 P CA 1.852 64.887 63.100 -0.107 0.000 0.915 152 P CB -0.473 31.165 31.700 -0.103 0.000 0.788 153 G N -0.721 108.029 108.800 -0.083 0.000 2.148 153 G HA2 -0.260 3.700 3.960 0.000 0.000 0.254 153 G HA3 -0.260 3.700 3.960 0.000 0.000 0.254 153 G C -0.017 174.826 174.900 -0.096 0.000 0.981 153 G CA 0.699 45.756 45.100 -0.072 0.000 0.670 153 G HN 0.683 nan 8.290 nan 0.000 0.528 154 K N -1.907 118.409 120.400 -0.140 0.000 2.579 154 K HA 0.717 5.037 4.320 0.000 0.000 0.284 154 K C -0.837 175.661 176.600 -0.170 0.000 0.990 154 K CA -1.198 54.990 56.287 -0.164 0.000 0.880 154 K CB 1.788 34.151 32.500 -0.229 0.000 1.488 154 K HN 0.265 nan 8.250 nan 0.000 0.425 155 V N 2.216 122.066 119.914 -0.106 0.000 2.432 155 V HA 0.314 4.434 4.120 0.000 0.000 0.275 155 V C -0.150 175.914 176.094 -0.051 0.000 1.043 155 V CA -0.601 61.679 62.300 -0.032 0.000 0.925 155 V CB 0.024 31.855 31.823 0.013 0.000 0.985 155 V HN 0.563 nan 8.190 nan 0.000 0.466 156 F N 3.172 123.111 119.950 -0.019 0.000 2.586 156 F HA 0.132 4.659 4.527 0.000 0.000 0.344 156 F C 1.292 177.079 175.800 -0.022 0.000 1.188 156 F CA 0.170 58.158 58.000 -0.020 0.000 1.359 156 F CB 0.421 39.405 39.000 -0.026 0.000 1.129 156 F HN 0.307 nan 8.300 nan 0.000 0.609 157 K N 1.631 122.143 120.400 0.187 0.000 2.416 157 K HA 0.215 4.535 4.320 0.000 0.000 0.283 157 K C 0.636 177.293 176.600 0.095 0.000 1.037 157 K CA 0.785 57.136 56.287 0.106 0.000 0.995 157 K CB 0.112 32.663 32.500 0.084 0.000 0.938 157 K HN 0.899 nan 8.250 nan 0.000 0.475 158 G N 2.593 111.421 108.800 0.046 0.000 2.164 158 G HA2 -0.184 3.776 3.960 0.000 0.000 0.212 158 G HA3 -0.184 3.776 3.960 0.000 0.000 0.212 158 G C -0.031 174.824 174.900 -0.075 0.000 1.031 158 G CA -0.376 44.722 45.100 -0.003 0.000 0.730 158 G HN 0.419 nan 8.290 nan 0.000 0.501 159 K N 0.822 121.187 120.400 -0.058 0.000 2.205 159 K HA 0.271 4.591 4.320 0.000 0.000 0.279 159 K C 0.769 177.197 176.600 -0.287 0.000 1.027 159 K CA -0.411 55.803 56.287 -0.121 0.000 0.932 159 K CB 0.511 33.001 32.500 -0.017 0.000 1.032 159 K HN 0.367 nan 8.250 nan 0.000 0.466 160 K N 4.746 124.805 120.400 -0.568 0.000 2.402 160 K HA 0.064 4.384 4.320 0.000 0.000 0.285 160 K C 0.234 176.513 176.600 -0.534 0.000 1.054 160 K CA 0.443 55.975 56.287 -1.258 0.000 1.001 160 K CB 0.004 31.451 32.500 -1.756 0.000 0.946 160 K HN 0.504 nan 8.250 nan 0.000 0.473 161 M N 0.570 120.072 119.600 -0.164 0.000 2.800 161 M HA 0.358 4.838 4.480 0.000 0.000 0.245 161 M C -0.872 175.531 176.300 0.172 0.000 1.158 161 M CA -0.666 54.670 55.300 0.061 0.000 0.810 161 M CB 0.995 33.625 32.600 0.050 0.000 3.019 161 M HN 0.569 nan 8.290 nan 0.000 0.381 162 A N 0.283 123.246 122.820 0.239 0.000 2.648 162 A HA 0.302 4.622 4.320 0.000 0.000 0.680 162 A C 0.471 178.126 177.584 0.119 0.000 0.505 162 A CA 0.638 52.765 52.037 0.150 0.000 0.541 162 A CB -1.609 17.466 19.000 0.126 0.000 3.848 162 A HN 2.796 nan 8.150 nan 0.000 0.550 163 G N -0.021 108.809 108.800 0.049 0.000 2.760 163 G HA2 0.567 4.527 3.960 0.000 0.000 0.540 163 G HA3 0.567 4.527 3.960 0.000 0.000 0.540 163 G C -0.427 174.434 174.900 -0.065 0.000 1.476 163 G CA 0.575 45.688 45.100 0.022 0.000 0.949 163 G HN 2.541 nan 8.290 nan 0.000 0.633 164 Q N 0.393 120.145 119.800 -0.079 0.000 2.607 164 Q HA -0.078 4.262 4.340 0.000 0.000 0.183 164 Q C 0.772 176.652 176.000 -0.200 0.000 1.329 164 Q CA 1.885 57.605 55.803 -0.138 0.000 0.701 164 Q CB -0.442 28.253 28.738 -0.072 0.000 0.830 164 Q HN 1.333 nan 8.270 nan 0.000 0.330 165 M N 2.101 121.509 119.600 -0.321 0.000 2.471 165 M HA 0.790 5.270 4.480 0.000 0.000 0.309 165 M C 0.665 176.801 176.300 -0.273 0.000 1.186 165 M CA 0.167 55.269 55.300 -0.331 0.000 1.008 165 M CB 1.457 33.798 32.600 -0.431 0.000 1.551 165 M HN 0.701 nan 8.290 nan 0.000 0.477 166 G N 1.991 110.658 108.800 -0.221 0.000 2.856 166 G HA2 -0.240 3.720 3.960 0.000 0.000 0.674 166 G HA3 -0.240 3.720 3.960 0.000 0.000 0.674 166 G C -0.193 174.635 174.900 -0.120 0.000 1.519 166 G CA 0.122 45.126 45.100 -0.160 0.000 0.940 166 G HN 1.780 nan 8.290 nan 0.000 0.564 167 N N -1.118 117.531 118.700 -0.085 0.000 2.929 167 N HA -0.116 4.624 4.740 0.000 0.000 0.246 167 N C 0.641 176.119 175.510 -0.053 0.000 1.111 167 N CA 2.345 55.359 53.050 -0.059 0.000 0.679 167 N CB -0.962 37.491 38.487 -0.058 0.000 1.008 167 N HN 1.048 nan 8.380 nan 0.000 0.559 168 E N -0.369 119.800 120.200 -0.052 0.000 3.130 168 E HA 0.574 4.924 4.350 0.000 0.000 0.264 168 E C 1.138 177.721 176.600 -0.029 0.000 1.006 168 E CA -0.181 56.192 56.400 -0.046 0.000 0.973 168 E CB 0.603 30.267 29.700 -0.060 0.000 3.001 168 E HN 0.276 nan 8.360 nan 0.000 0.586 169 R N -0.672 119.812 120.500 -0.027 0.000 3.201 169 R HA 0.285 4.625 4.340 0.000 0.000 0.091 169 R C -1.115 175.177 176.300 -0.013 0.000 0.511 169 R CA 0.434 56.526 56.100 -0.012 0.000 0.329 169 R CB 0.187 30.482 30.300 -0.008 0.000 0.342 169 R HN 0.536 nan 8.270 nan 0.000 0.321 170 V N 0.820 120.728 119.914 -0.010 0.000 3.676 170 V HA -0.214 3.906 4.120 0.000 0.000 0.524 170 V C -0.154 175.939 176.094 -0.002 0.000 0.682 170 V CA 1.105 63.399 62.300 -0.009 0.000 2.082 170 V CB -1.944 29.866 31.823 -0.021 0.000 2.492 170 V HN 0.943 nan 8.190 nan 0.000 0.515 171 T N 1.112 115.667 114.554 0.002 0.000 2.946 171 T HA 0.845 5.195 4.350 0.000 0.000 0.295 171 T C 0.575 175.273 174.700 -0.003 0.000 1.143 171 T CA 0.119 62.223 62.100 0.007 0.000 0.944 171 T CB 1.646 70.523 68.868 0.014 0.000 1.800 171 T HN 2.076 nan 8.240 nan 0.000 0.590 172 V N -0.276 119.636 119.914 -0.003 0.000 3.399 172 V HA 0.260 4.380 4.120 0.000 0.000 0.357 172 V C 0.254 176.343 176.094 -0.009 0.000 1.480 172 V CA -0.794 61.500 62.300 -0.010 0.000 1.263 172 V CB -0.926 30.886 31.823 -0.018 0.000 1.103 172 V HN 0.886 nan 8.190 nan 0.000 0.533 173 Q N 0.678 120.476 119.800 -0.002 0.000 1.233 173 Q HA -0.354 3.986 4.340 0.000 0.000 0.411 173 Q C 1.760 177.757 176.000 -0.006 0.000 1.001 173 Q CA 1.399 57.202 55.803 0.000 0.000 0.547 173 Q CB -1.446 27.292 28.738 0.001 0.000 4.952 173 Q HN 0.478 nan 8.270 nan 0.000 0.552 174 S N 0.334 116.031 115.700 -0.005 0.000 2.502 174 S HA -0.299 4.171 4.470 0.000 0.000 0.288 174 S C 1.608 176.197 174.600 -0.018 0.000 1.186 174 S CA 1.839 60.034 58.200 -0.008 0.000 1.182 174 S CB -0.515 62.681 63.200 -0.007 0.000 1.135 174 S HN 0.362 nan 8.310 nan 0.000 0.442 175 L N 0.038 121.246 121.223 -0.024 0.000 6.673 175 L HA -0.317 4.023 4.340 0.000 0.000 0.060 175 L C 0.051 176.898 176.870 -0.039 0.000 1.469 175 L CA 1.649 56.467 54.840 -0.036 0.000 1.774 175 L CB -0.187 41.842 42.059 -0.049 0.000 2.600 175 L HN 0.490 nan 8.230 nan 0.000 1.024 176 D N -1.451 118.916 120.400 -0.055 0.000 2.334 176 D HA 0.351 4.991 4.640 0.000 0.000 0.182 176 D C -1.010 175.247 176.300 -0.071 0.000 1.157 176 D CA 0.181 54.150 54.000 -0.052 0.000 0.807 176 D CB 1.074 41.849 40.800 -0.041 0.000 2.649 176 D HN 0.471 nan 8.370 nan 0.000 0.494 177 V N 0.792 120.660 119.914 -0.077 0.000 2.863 177 V HA 0.770 4.890 4.120 0.000 0.000 0.307 177 V C 0.483 176.542 176.094 -0.058 0.000 1.061 177 V CA -0.317 61.928 62.300 -0.092 0.000 1.024 177 V CB 1.543 33.294 31.823 -0.120 0.000 1.049 177 V HN 0.379 nan 8.190 nan 0.000 0.471 178 V N 1.797 121.678 119.914 -0.056 0.000 3.264 178 V HA 0.361 4.481 4.120 0.000 0.000 0.217 178 V C 1.040 177.118 176.094 -0.026 0.000 1.236 178 V CA 0.230 62.507 62.300 -0.037 0.000 1.287 178 V CB 0.162 31.962 31.823 -0.039 0.000 1.241 178 V HN 0.891 nan 8.190 nan 0.000 0.518 179 R N -0.205 120.278 120.500 -0.028 0.000 2.758 179 R HA 0.755 5.095 4.340 0.000 0.000 0.265 179 R C -1.555 174.735 176.300 -0.016 0.000 1.016 179 R CA -0.460 55.631 56.100 -0.016 0.000 1.040 179 R CB 2.301 32.594 30.300 -0.013 0.000 1.152 179 R HN 0.166 nan 8.270 nan 0.000 0.503 180 V N 1.557 121.472 119.914 0.003 0.000 2.524 180 V HA 0.230 4.350 4.120 0.000 0.000 0.297 180 V C -1.222 174.882 176.094 0.018 0.000 1.035 180 V CA -0.804 61.508 62.300 0.019 0.000 0.867 180 V CB 1.933 33.789 31.823 0.056 0.000 1.004 180 V HN 0.720 nan 8.190 nan 0.000 0.426 181 D N 4.026 124.434 120.400 0.014 0.000 2.404 181 D HA 0.386 5.026 4.640 0.000 0.000 0.267 181 D C 0.881 177.187 176.300 0.010 0.000 1.194 181 D CA -0.219 53.786 54.000 0.009 0.000 0.910 181 D CB 1.987 42.788 40.800 0.002 0.000 1.090 181 D HN 0.649 nan 8.370 nan 0.000 0.511 182 A N 1.589 124.415 122.820 0.011 0.000 2.264 182 A HA -0.116 4.204 4.320 0.000 0.000 0.207 182 A C 1.612 179.196 177.584 0.001 0.000 1.196 182 A CA 1.025 53.066 52.037 0.006 0.000 0.778 182 A CB 0.067 19.067 19.000 0.002 0.000 0.779 182 A HN 0.227 nan 8.150 nan 0.000 0.483 183 E N 0.353 120.554 120.200 0.001 0.000 2.042 183 E HA -0.046 4.304 4.350 0.000 0.000 0.189 183 E C 1.404 178.003 176.600 -0.002 0.000 0.974 183 E CA 1.333 57.733 56.400 -0.001 0.000 0.806 183 E CB -0.054 29.646 29.700 0.000 0.000 0.769 183 E HN 0.771 nan 8.360 nan 0.000 0.451 184 R N 0.405 120.904 120.500 -0.001 0.000 2.816 184 R HA 0.368 4.708 4.340 0.000 0.000 0.382 184 R C -0.535 175.762 176.300 -0.004 0.000 1.140 184 R CA -0.477 55.621 56.100 -0.003 0.000 1.050 184 R CB -0.277 30.022 30.300 -0.003 0.000 1.396 184 R HN -0.147 nan 8.270 nan 0.000 0.583 185 N N 0.698 119.396 118.700 -0.003 0.000 2.738 185 N HA -0.165 4.575 4.740 0.000 0.000 0.249 185 N C -1.404 174.102 175.510 -0.006 0.000 1.047 185 N CA 0.736 53.783 53.050 -0.004 0.000 0.707 185 N CB -0.740 37.742 38.487 -0.009 0.000 0.937 185 N HN 0.308 nan 8.380 nan 0.000 0.545 186 L N 0.782 122.003 121.223 -0.003 0.000 2.343 186 L HA 0.532 4.872 4.340 0.000 0.000 0.278 186 L C -0.405 176.456 176.870 -0.015 0.000 0.996 186 L CA -0.678 54.155 54.840 -0.012 0.000 0.831 186 L CB 1.653 43.705 42.059 -0.012 0.000 1.232 186 L HN 0.234 nan 8.230 nan 0.000 0.413 187 L N 4.987 126.187 121.223 -0.039 0.000 2.317 187 L HA 0.666 5.006 4.340 0.000 0.000 0.281 187 L C -1.313 175.503 176.870 -0.090 0.000 1.024 187 L CA -0.168 54.623 54.840 -0.082 0.000 0.810 187 L CB 1.349 43.313 42.059 -0.158 0.000 1.240 187 L HN 0.430 nan 8.230 nan 0.000 0.427 188 L N 5.862 127.030 121.223 -0.093 0.000 2.365 188 L HA 0.747 5.087 4.340 0.000 0.000 0.273 188 L C -1.007 175.802 176.870 -0.102 0.000 1.000 188 L CA -1.025 53.766 54.840 -0.082 0.000 0.819 188 L CB 2.087 44.112 42.059 -0.056 0.000 1.284 188 L HN 0.537 nan 8.230 nan 0.000 0.418 189 V N 0.272 120.128 119.914 -0.096 0.000 2.709 189 V HA 0.465 4.585 4.120 0.000 0.000 0.308 189 V C -0.482 175.567 176.094 -0.074 0.000 1.062 189 V CA -1.086 61.156 62.300 -0.097 0.000 0.901 189 V CB 1.779 33.532 31.823 -0.117 0.000 1.003 189 V HN 0.760 nan 8.190 nan 0.000 0.425 190 K N 3.041 123.402 120.400 -0.066 0.000 2.292 190 K HA 0.655 4.975 4.320 0.000 0.000 0.290 190 K C 0.178 176.746 176.600 -0.053 0.000 1.083 190 K CA 0.943 57.195 56.287 -0.058 0.000 0.918 190 K CB 0.078 32.547 32.500 -0.052 0.000 1.089 190 K HN 1.899 nan 8.250 nan 0.000 0.473 191 G N 1.990 110.758 108.800 -0.053 0.000 2.406 191 G HA2 0.182 4.142 3.960 0.000 0.000 0.680 191 G HA3 0.182 4.142 3.960 0.000 0.000 0.680 191 G C -1.196 173.678 174.900 -0.044 0.000 1.338 191 G CA -0.617 44.455 45.100 -0.046 0.000 0.941 191 G HN 0.745 nan 8.290 nan 0.000 0.633 192 A N -0.584 122.213 122.820 -0.038 0.000 2.363 192 A HA 0.878 5.198 4.320 0.000 0.000 0.270 192 A C 0.773 178.338 177.584 -0.033 0.000 1.121 192 A CA 0.365 52.381 52.037 -0.035 0.000 0.800 192 A CB 0.837 19.819 19.000 -0.031 0.000 1.052 192 A HN 2.411 nan 8.150 nan 0.000 0.493 193 V N 1.069 120.964 119.914 -0.031 0.000 2.823 193 V HA 0.751 4.871 4.120 0.000 0.000 0.312 193 V C -2.309 173.771 176.094 -0.023 0.000 1.072 193 V CA -1.969 60.314 62.300 -0.028 0.000 0.937 193 V CB 1.399 33.204 31.823 -0.031 0.000 1.013 193 V HN 0.810 nan 8.190 nan 0.000 0.430 194 P HA 0.124 nan 4.420 nan 0.000 0.292 194 P C 0.890 178.183 177.300 -0.013 0.000 1.482 194 P CA 1.501 64.590 63.100 -0.018 0.000 1.028 194 P CB -0.528 31.163 31.700 -0.015 0.000 1.412 195 G N -0.912 107.883 108.800 -0.008 0.000 2.598 195 G HA2 0.124 4.084 3.960 0.000 0.000 0.269 195 G HA3 0.124 4.084 3.960 0.000 0.000 0.269 195 G C -0.461 174.435 174.900 -0.006 0.000 1.289 195 G CA 0.293 45.392 45.100 -0.001 0.000 0.926 195 G HN 0.991 nan 8.290 nan 0.000 0.567 196 A N -2.059 120.761 122.820 -0.001 0.000 2.667 196 A HA 0.745 5.065 4.320 0.000 0.000 0.291 196 A C 0.455 178.040 177.584 0.001 0.000 1.123 196 A CA 1.053 53.089 52.037 -0.003 0.000 0.832 196 A CB 0.201 19.199 19.000 -0.003 0.000 1.396 196 A HN 2.390 nan 8.150 nan 0.000 0.401 197 T N 1.336 115.890 114.554 -0.001 0.000 3.151 197 T HA -0.014 4.336 4.350 0.000 0.000 0.438 197 T C 1.494 176.197 174.700 0.005 0.000 0.772 197 T CA 2.498 64.598 62.100 -0.000 0.000 2.200 197 T CB -1.234 67.633 68.868 -0.002 0.000 1.653 197 T HN 2.486 nan 8.240 nan 0.000 0.581 198 G N -0.061 108.745 108.800 0.009 0.000 3.110 198 G HA2 0.042 4.002 3.960 0.000 0.000 0.205 198 G HA3 0.042 4.002 3.960 0.000 0.000 0.205 198 G C 0.334 175.249 174.900 0.026 0.000 1.019 198 G CA 0.241 45.350 45.100 0.016 0.000 0.826 198 G HN 1.459 nan 8.290 nan 0.000 0.481 199 S N 1.132 116.848 115.700 0.027 0.000 2.580 199 S HA 0.467 4.937 4.470 0.000 0.000 0.266 199 S C -0.244 174.387 174.600 0.052 0.000 1.354 199 S CA 0.151 58.376 58.200 0.042 0.000 1.008 199 S CB 1.129 64.350 63.200 0.034 0.000 0.898 199 S HN 0.224 nan 8.310 nan 0.000 0.555 200 D N 0.746 121.198 120.400 0.088 0.000 2.313 200 D HA 0.481 5.121 4.640 0.000 0.000 0.247 200 D C -0.220 176.124 176.300 0.073 0.000 1.094 200 D CA -0.094 53.963 54.000 0.095 0.000 0.925 200 D CB 0.694 41.625 40.800 0.218 0.000 1.188 200 D HN 0.482 nan 8.370 nan 0.000 0.430 201 L N 1.052 122.293 121.223 0.031 0.000 2.381 201 L HA 0.475 4.815 4.340 0.000 0.000 0.268 201 L C -0.636 176.252 176.870 0.031 0.000 0.997 201 L CA -1.062 53.796 54.840 0.029 0.000 0.818 201 L CB 1.744 43.804 42.059 0.001 0.000 1.310 201 L HN 0.123 nan 8.230 nan 0.000 0.416 202 I N 2.962 123.577 120.570 0.075 0.000 2.371 202 I HA 0.285 4.455 4.170 0.000 0.000 0.282 202 I C -0.111 176.094 176.117 0.147 0.000 1.031 202 I CA -0.314 61.069 61.300 0.139 0.000 1.180 202 I CB 1.596 39.693 38.000 0.161 0.000 1.336 202 I HN 0.208 nan 8.210 nan 0.000 0.467 203 V N 6.967 126.967 119.914 0.142 0.000 2.427 203 V HA 0.634 4.754 4.120 0.000 0.000 0.286 203 V C -0.532 175.668 176.094 0.176 0.000 1.034 203 V CA -0.154 62.196 62.300 0.083 0.000 0.893 203 V CB 1.417 33.199 31.823 -0.068 0.000 0.982 203 V HN 0.704 nan 8.190 nan 0.000 0.452 204 K N 7.140 127.631 120.400 0.151 0.000 2.464 204 K HA 0.591 4.911 4.320 0.000 0.000 0.253 204 K C -3.065 173.634 176.600 0.164 0.000 0.933 204 K CA -2.263 54.133 56.287 0.182 0.000 0.801 204 K CB 2.856 35.464 32.500 0.179 0.000 1.271 204 K HN 0.470 nan 8.250 nan 0.000 0.430 205 P HA -0.009 nan 4.420 nan 0.000 0.264 205 P C -0.540 176.808 177.300 0.080 0.000 1.193 205 P CA -0.015 63.177 63.100 0.154 0.000 0.763 205 P CB 0.329 32.103 31.700 0.124 0.000 0.810 206 A N 3.967 126.819 122.820 0.053 0.000 2.561 206 A HA 0.054 4.374 4.320 0.000 0.000 0.234 206 A C 1.559 179.162 177.584 0.031 0.000 1.055 206 A CA -0.017 52.040 52.037 0.033 0.000 0.756 206 A CB -0.278 18.733 19.000 0.017 0.000 0.986 206 A HN 0.424 nan 8.150 nan 0.000 0.505 207 V N 2.851 122.782 119.914 0.028 0.000 2.331 207 V HA -0.097 4.023 4.120 0.000 0.000 0.242 207 V C 2.286 178.391 176.094 0.017 0.000 1.034 207 V CA 1.940 64.255 62.300 0.024 0.000 1.027 207 V CB -0.948 30.889 31.823 0.025 0.000 0.667 207 V HN 0.905 nan 8.190 nan 0.000 0.457 208 K N 0.810 121.218 120.400 0.014 0.000 1.974 208 K HA 0.219 4.539 4.320 0.000 0.000 0.226 208 K C 0.613 177.219 176.600 0.009 0.000 1.039 208 K CA 1.699 57.992 56.287 0.010 0.000 1.022 208 K CB -0.482 32.022 32.500 0.008 0.000 0.746 208 K HN 0.675 nan 8.250 nan 0.000 0.445 209 A N 0.000 122.825 122.820 0.008 0.000 2.254 209 A HA 0.000 4.320 4.320 0.000 0.000 0.244 209 A CA 0.000 52.041 52.037 0.007 0.000 0.836 209 A CB 0.000 19.003 19.000 0.006 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486