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 1z6j_1_T DATA FIRST_RESID 1 DATA SEQUENCE SGTTNTVAAY NLTWKSTNFK TILEWEPKPV NQVYTVQIST KSGDWKSKcF DATA SEQUENCE YTTDTEcDLT DEIVKDVKQT YLARVFSYPA GNVESTXXXX EPLYENSPEF DATA SEQUENCE TPYLETNLGQ PTIQSFEQVG TKVNVTVEDE RTLVRRNNTF LSLRDVFGKD DATA SEQUENCE LIYTLYYWKS SSSGKKTAKT NTNEFLIDVD KGENYcFSVQ AVIPSRTVNR DATA SEQUENCE KSTDSPVEcM G 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.597 174.600 -0.004 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 2 G N 0.772 109.571 108.800 -0.001 0.000 3.009 2 G HA2 0.573 4.534 3.960 0.000 0.000 0.183 2 G HA3 0.573 4.534 3.960 0.000 0.000 0.183 2 G C -0.366 174.541 174.900 0.012 0.000 1.613 2 G CA 0.321 45.424 45.100 0.005 0.000 0.910 2 G HN 0.964 nan 8.290 nan 0.000 0.785 3 T N 0.173 114.737 114.554 0.016 0.000 2.943 3 T HA 0.538 4.888 4.350 0.000 0.000 0.284 3 T C 1.171 175.883 174.700 0.019 0.000 1.015 3 T CA 0.268 62.381 62.100 0.022 0.000 1.042 3 T CB 1.619 70.507 68.868 0.034 0.000 1.055 3 T HN 0.200 nan 8.240 nan 0.000 0.500 4 T N 1.927 116.493 114.554 0.020 0.000 2.393 4 T HA -0.104 4.246 4.350 0.000 0.000 0.231 4 T C 1.085 175.797 174.700 0.020 0.000 1.377 4 T CA 1.177 63.288 62.100 0.018 0.000 1.375 4 T CB -0.603 68.275 68.868 0.017 0.000 0.887 4 T HN 0.757 nan 8.240 nan 0.000 0.386 5 N N 1.281 119.995 118.700 0.023 0.000 2.371 5 N HA 0.236 4.976 4.740 0.000 0.000 0.243 5 N C -0.522 175.005 175.510 0.029 0.000 1.287 5 N CA 1.215 54.280 53.050 0.024 0.000 0.911 5 N CB -0.009 38.493 38.487 0.024 0.000 1.142 5 N HN 0.916 nan 8.380 nan 0.000 0.451 6 T N -2.781 111.789 114.554 0.028 0.000 0.541 6 T HA -0.046 4.304 4.350 0.000 0.000 0.774 6 T C -0.558 174.164 174.700 0.037 0.000 0.992 6 T CA -0.073 62.045 62.100 0.030 0.000 4.077 6 T CB -2.019 66.865 68.868 0.027 0.000 2.303 6 T HN 1.325 nan 8.240 nan 0.000 0.398 7 V N -0.116 119.832 119.914 0.057 0.000 2.962 7 V HA 1.014 5.135 4.120 0.000 0.000 0.313 7 V C 0.537 176.691 176.094 0.100 0.000 1.099 7 V CA -0.719 61.625 62.300 0.073 0.000 0.971 7 V CB 1.603 33.488 31.823 0.103 0.000 1.028 7 V HN 2.395 nan 8.190 nan 0.000 0.430 8 A N 2.734 125.595 122.820 0.070 0.000 2.371 8 A HA 0.848 5.168 4.320 0.000 0.000 0.257 8 A C 0.714 178.378 177.584 0.132 0.000 1.089 8 A CA 0.100 52.166 52.037 0.047 0.000 0.794 8 A CB 0.421 19.395 19.000 -0.043 0.000 1.029 8 A HN 2.311 nan 8.150 nan 0.000 0.488 9 A N 1.101 123.948 122.820 0.045 0.000 2.407 9 A HA 0.592 4.913 4.320 0.000 0.000 0.248 9 A C -0.164 177.451 177.584 0.052 0.000 1.082 9 A CA 0.119 52.150 52.037 -0.011 0.000 0.785 9 A CB -0.189 18.567 19.000 -0.407 0.000 1.020 9 A HN 1.539 nan 8.150 nan 0.000 0.489 10 Y N -1.249 119.047 120.300 -0.006 0.000 2.669 10 Y HA 0.627 5.178 4.550 0.000 0.000 0.335 10 Y C 0.162 176.068 175.900 0.010 0.000 1.116 10 Y CA -1.605 56.484 58.100 -0.017 0.000 1.081 10 Y CB 0.744 39.198 38.460 -0.009 0.000 1.297 10 Y HN 0.595 nan 8.280 nan 0.000 0.484 11 N N 0.088 118.885 118.700 0.162 0.000 2.725 11 N HA -0.166 4.574 4.740 0.000 0.000 0.251 11 N C -1.446 174.052 175.510 -0.020 0.000 1.031 11 N CA 0.547 53.638 53.050 0.068 0.000 0.720 11 N CB -1.097 37.432 38.487 0.069 0.000 0.930 11 N HN 0.636 nan 8.380 nan 0.000 0.543 12 L N 0.408 121.611 121.223 -0.033 0.000 2.462 12 L HA 0.190 4.530 4.340 0.000 0.000 0.272 12 L C 0.974 177.769 176.870 -0.124 0.000 1.166 12 L CA 0.987 55.767 54.840 -0.100 0.000 0.880 12 L CB 0.604 42.562 42.059 -0.168 0.000 1.142 12 L HN 0.097 nan 8.230 nan 0.000 0.473 13 T N 1.785 116.234 114.554 -0.175 0.000 2.893 13 T HA 0.392 4.742 4.350 0.000 0.000 0.293 13 T C -1.076 173.495 174.700 -0.214 0.000 1.027 13 T CA -0.494 61.534 62.100 -0.120 0.000 0.988 13 T CB 0.814 69.659 68.868 -0.037 0.000 1.043 13 T HN 0.300 nan 8.240 nan 0.000 0.461 14 W N 2.523 123.765 121.300 -0.097 0.000 2.331 14 W HA 0.550 5.211 4.660 0.000 0.000 0.306 14 W C 0.151 176.557 176.519 -0.188 0.000 1.162 14 W CA -0.799 56.395 57.345 -0.252 0.000 1.232 14 W CB 0.769 29.913 29.460 -0.526 0.000 1.235 14 W HN 0.077 nan 8.180 nan 0.000 0.479 15 K N 2.899 123.319 120.400 0.033 0.000 2.334 15 K HA 0.444 4.764 4.320 0.000 0.000 0.265 15 K C -0.743 175.873 176.600 0.028 0.000 1.039 15 K CA -0.723 55.577 56.287 0.020 0.000 0.920 15 K CB 1.568 34.057 32.500 -0.018 0.000 1.160 15 K HN 0.230 nan 8.250 nan 0.000 0.451 16 S N 1.754 117.489 115.700 0.058 0.000 2.619 16 S HA 0.651 5.121 4.470 0.000 0.000 0.280 16 S C -1.254 173.378 174.600 0.053 0.000 1.150 16 S CA -0.438 57.813 58.200 0.085 0.000 0.978 16 S CB 0.764 64.085 63.200 0.202 0.000 1.041 16 S HN 0.417 nan 8.310 nan 0.000 0.485 17 T N 4.540 119.107 114.554 0.021 0.000 2.937 17 T HA 0.411 4.761 4.350 0.000 0.000 0.297 17 T C -0.429 174.251 174.700 -0.034 0.000 0.991 17 T CA -0.667 61.420 62.100 -0.022 0.000 0.990 17 T CB 1.041 69.906 68.868 -0.004 0.000 0.991 17 T HN 0.716 nan 8.240 nan 0.000 0.440 18 N N 1.761 120.390 118.700 -0.119 0.000 2.721 18 N HA -0.204 4.536 4.740 0.000 0.000 0.249 18 N C 0.095 175.685 175.510 0.133 0.000 1.072 18 N CA 0.814 53.836 53.050 -0.047 0.000 0.710 18 N CB -1.420 37.109 38.487 0.070 0.000 0.993 18 N HN 0.821 nan 8.380 nan 0.000 0.547 19 F N -4.268 115.767 119.950 0.143 0.000 2.748 19 F HA -0.316 4.211 4.527 0.001 0.000 0.370 19 F C 0.964 176.843 175.800 0.131 0.000 0.620 19 F CA 1.215 59.307 58.000 0.153 0.000 1.233 19 F CB -1.392 37.691 39.000 0.138 0.000 1.708 19 F HN 0.138 nan 8.300 nan 0.000 0.298 20 K N 2.229 122.747 120.400 0.197 0.000 2.315 20 K HA 0.455 4.776 4.320 0.000 0.000 0.291 20 K C -0.388 176.285 176.600 0.122 0.000 1.074 20 K CA 0.386 56.755 56.287 0.137 0.000 0.936 20 K CB 0.508 33.051 32.500 0.072 0.000 1.049 20 K HN 0.133 nan 8.250 nan 0.000 0.471 21 T N 5.708 120.346 114.554 0.140 0.000 2.770 21 T HA 0.499 4.849 4.350 0.000 0.000 0.283 21 T C -0.190 174.564 174.700 0.090 0.000 0.988 21 T CA -0.579 61.592 62.100 0.119 0.000 0.957 21 T CB 0.446 69.417 68.868 0.171 0.000 0.930 21 T HN 0.445 nan 8.240 nan 0.000 0.443 22 I N 3.460 124.057 120.570 0.045 0.000 2.466 22 I HA 0.378 4.548 4.170 0.000 0.000 0.289 22 I C -0.842 175.228 176.117 -0.078 0.000 1.026 22 I CA -1.116 60.180 61.300 -0.007 0.000 1.078 22 I CB 2.037 40.016 38.000 -0.035 0.000 1.249 22 I HN 0.377 nan 8.210 nan 0.000 0.429 23 L N 7.294 128.431 121.223 -0.143 0.000 2.292 23 L HA 0.445 4.786 4.340 0.000 0.000 0.284 23 L C -0.411 176.385 176.870 -0.124 0.000 1.065 23 L CA 0.476 55.131 54.840 -0.308 0.000 0.806 23 L CB 0.615 42.412 42.059 -0.438 0.000 1.175 23 L HN 0.538 nan 8.230 nan 0.000 0.431 24 E N 4.171 124.276 120.200 -0.159 0.000 2.277 24 E HA 0.607 4.957 4.350 0.000 0.000 0.266 24 E C -1.685 174.870 176.600 -0.075 0.000 0.901 24 E CA -0.536 55.729 56.400 -0.225 0.000 0.782 24 E CB 1.834 31.390 29.700 -0.241 0.000 1.228 24 E HN 0.679 nan 8.360 nan 0.000 0.424 25 W N 0.178 121.286 121.300 -0.321 0.000 2.961 25 W HA 0.581 5.241 4.660 0.001 0.000 0.368 25 W C -1.174 175.095 176.519 -0.416 0.000 1.213 25 W CA -0.749 56.368 57.345 -0.379 0.000 1.173 25 W CB 0.651 29.849 29.460 -0.436 0.000 1.487 25 W HN 0.099 nan 8.180 nan 0.000 0.585 26 E N 1.362 121.378 120.200 -0.307 0.000 2.299 26 E HA 0.559 4.909 4.350 0.000 0.000 0.265 26 E C -2.501 173.843 176.600 -0.426 0.000 0.911 26 E CA -1.819 54.249 56.400 -0.552 0.000 0.789 26 E CB 2.518 31.588 29.700 -1.050 0.000 1.246 26 E HN 0.186 nan 8.360 nan 0.000 0.427 27 P HA 0.333 nan 4.420 nan 0.000 0.307 27 P C -0.765 176.585 177.300 0.083 0.000 1.307 27 P CA -0.829 62.253 63.100 -0.029 0.000 0.814 27 P CB 1.065 32.872 31.700 0.179 0.000 1.311 28 K N 1.504 121.940 120.400 0.061 0.000 2.338 28 K HA 0.267 4.588 4.320 0.000 0.000 0.290 28 K C -1.841 174.844 176.600 0.142 0.000 1.069 28 K CA -1.778 54.554 56.287 0.075 0.000 0.941 28 K CB -1.100 31.416 32.500 0.027 0.000 1.023 28 K HN 0.389 nan 8.250 nan 0.000 0.477 29 P HA -0.054 nan 4.420 nan 0.000 0.263 29 P C -0.549 176.789 177.300 0.063 0.000 1.175 29 P CA -0.029 63.148 63.100 0.129 0.000 0.761 29 P CB 0.457 32.192 31.700 0.058 0.000 0.794 30 V N 3.026 122.965 119.914 0.042 0.000 2.398 30 V HA 0.216 4.336 4.120 0.000 0.000 0.282 30 V C 0.315 176.418 176.094 0.015 0.000 1.014 30 V CA -0.672 61.647 62.300 0.031 0.000 0.838 30 V CB 0.170 32.017 31.823 0.040 0.000 1.018 30 V HN 0.650 nan 8.190 nan 0.000 0.432 31 N N 2.568 121.273 118.700 0.007 0.000 2.754 31 N HA -0.201 4.540 4.740 0.000 0.000 0.248 31 N C -0.160 175.344 175.510 -0.009 0.000 1.093 31 N CA 1.383 54.435 53.050 0.003 0.000 0.699 31 N CB -0.621 37.872 38.487 0.010 0.000 1.016 31 N HN 1.046 nan 8.380 nan 0.000 0.552 32 Q N -2.070 117.705 119.800 -0.042 0.000 2.438 32 Q HA 0.639 4.979 4.340 0.000 0.000 0.272 32 Q C -1.228 174.643 176.000 -0.215 0.000 0.994 32 Q CA -1.041 54.702 55.803 -0.100 0.000 0.887 32 Q CB 1.768 30.429 28.738 -0.128 0.000 1.432 32 Q HN 0.132 nan 8.270 nan 0.000 0.392 33 V N -0.704 119.105 119.914 -0.174 0.000 3.113 33 V HA 0.766 4.887 4.120 0.000 0.000 0.316 33 V C -1.424 174.549 176.094 -0.201 0.000 1.125 33 V CA -0.648 61.566 62.300 -0.143 0.000 1.026 33 V CB 1.605 33.521 31.823 0.154 0.000 1.080 33 V HN 0.843 nan 8.190 nan 0.000 0.444 34 Y N -0.695 119.776 120.300 0.285 0.000 2.602 34 Y HA 0.861 5.412 4.550 0.000 0.000 0.342 34 Y C 0.314 176.313 175.900 0.166 0.000 1.029 34 Y CA -0.797 57.416 58.100 0.187 0.000 1.080 34 Y CB 2.498 41.048 38.460 0.150 0.000 1.284 34 Y HN 0.770 nan 8.280 nan 0.000 0.485 35 T N 1.317 116.018 114.554 0.245 0.000 2.993 35 T HA 0.571 4.922 4.350 0.000 0.000 0.312 35 T C -1.335 173.378 174.700 0.023 0.000 1.115 35 T CA -0.663 61.486 62.100 0.082 0.000 1.027 35 T CB 1.541 70.465 68.868 0.093 0.000 1.116 35 T HN 0.365 nan 8.240 nan 0.000 0.464 36 V N 3.139 123.005 119.914 -0.079 0.000 2.630 36 V HA 0.601 4.721 4.120 0.000 0.000 0.305 36 V C -0.292 175.809 176.094 0.011 0.000 1.046 36 V CA -0.800 61.449 62.300 -0.085 0.000 0.934 36 V CB 1.926 33.663 31.823 -0.143 0.000 1.003 36 V HN 0.795 nan 8.190 nan 0.000 0.451 37 Q N 2.671 122.536 119.800 0.109 0.000 2.397 37 Q HA 0.706 5.046 4.340 0.000 0.000 0.275 37 Q C -1.369 174.878 176.000 0.413 0.000 1.090 37 Q CA -0.591 55.362 55.803 0.250 0.000 0.809 37 Q CB 3.359 32.236 28.738 0.232 0.000 1.362 37 Q HN 0.717 nan 8.270 nan 0.000 0.431 38 I N 0.999 121.859 120.570 0.484 0.000 2.802 38 I HA 0.599 4.769 4.170 0.000 0.000 0.298 38 I C -1.430 174.856 176.117 0.281 0.000 1.176 38 I CA -0.295 61.269 61.300 0.441 0.000 1.025 38 I CB 2.090 40.273 38.000 0.305 0.000 1.243 38 I HN 0.842 nan 8.210 nan 0.000 0.424 39 S N 2.939 118.664 115.700 0.041 0.000 2.588 39 S HA 0.620 5.091 4.470 0.000 0.000 0.269 39 S C -0.606 173.903 174.600 -0.152 0.000 1.157 39 S CA -0.544 57.507 58.200 -0.248 0.000 0.824 39 S CB 1.665 64.215 63.200 -1.083 0.000 1.126 39 S HN 0.748 nan 8.310 nan 0.000 0.464 40 T N -0.185 114.249 114.554 -0.199 0.000 2.902 40 T HA 0.469 4.819 4.350 0.000 0.000 0.280 40 T C 1.141 175.676 174.700 -0.275 0.000 0.992 40 T CA -0.946 60.982 62.100 -0.287 0.000 1.015 40 T CB 0.670 69.359 68.868 -0.299 0.000 1.044 40 T HN 0.626 nan 8.240 nan 0.000 0.520 41 K N 0.961 121.228 120.400 -0.223 0.000 2.107 41 K HA -0.157 4.164 4.320 0.000 0.000 0.211 41 K C 2.250 178.758 176.600 -0.154 0.000 1.049 41 K CA 2.042 58.232 56.287 -0.162 0.000 0.927 41 K CB -0.720 31.712 32.500 -0.113 0.000 0.714 41 K HN 0.785 nan 8.250 nan 0.000 0.452 42 S N -0.299 115.311 115.700 -0.149 0.000 2.539 42 S HA 0.148 4.618 4.470 0.000 0.000 0.221 42 S C 0.865 175.387 174.600 -0.129 0.000 0.987 42 S CA -0.139 57.991 58.200 -0.116 0.000 0.929 42 S CB 0.450 63.600 63.200 -0.083 0.000 0.832 42 S HN 0.254 nan 8.310 nan 0.000 0.492 43 G N 0.745 109.440 108.800 -0.175 0.000 2.547 43 G HA2 0.471 4.431 3.960 0.000 0.000 0.291 43 G HA3 0.471 4.431 3.960 0.000 0.000 0.291 43 G C -0.930 173.847 174.900 -0.205 0.000 1.211 43 G CA -0.544 44.467 45.100 -0.150 0.000 0.950 43 G HN 0.293 nan 8.290 nan 0.000 0.504 44 D N -0.905 119.429 120.400 -0.110 0.000 2.358 44 D HA 0.153 4.793 4.640 0.000 0.000 0.244 44 D C -0.392 175.865 176.300 -0.072 0.000 1.163 44 D CA 0.300 54.268 54.000 -0.054 0.000 0.945 44 D CB 0.730 41.555 40.800 0.041 0.000 1.152 44 D HN 0.330 nan 8.370 nan 0.000 0.451 45 W N 0.740 122.077 121.300 0.062 0.000 2.287 45 W HA 0.249 4.909 4.660 0.000 0.000 0.313 45 W C 0.760 177.323 176.519 0.074 0.000 1.267 45 W CA -0.556 56.834 57.345 0.075 0.000 1.201 45 W CB 0.627 30.126 29.460 0.065 0.000 1.196 45 W HN 0.057 nan 8.180 nan 0.000 0.536 46 K N 2.458 123.057 120.400 0.332 0.000 2.274 46 K HA 0.483 4.803 4.320 0.000 0.000 0.262 46 K C -0.404 176.331 176.600 0.225 0.000 0.961 46 K CA -0.399 56.028 56.287 0.232 0.000 0.833 46 K CB 1.004 33.607 32.500 0.172 0.000 1.102 46 K HN 0.345 nan 8.250 nan 0.000 0.436 47 S N 3.597 119.428 115.700 0.219 0.000 2.584 47 S HA 0.453 4.923 4.470 0.000 0.000 0.273 47 S C -0.767 173.829 174.600 -0.007 0.000 1.311 47 S CA -0.695 57.609 58.200 0.173 0.000 1.034 47 S CB 0.673 64.076 63.200 0.339 0.000 0.939 47 S HN 0.508 nan 8.310 nan 0.000 0.513 48 K N -0.032 120.140 120.400 -0.380 0.000 2.533 48 K HA 0.367 4.687 4.320 0.000 0.000 0.272 48 K C -0.688 175.398 176.600 -0.856 0.000 0.985 48 K CA -0.803 55.076 56.287 -0.679 0.000 0.876 48 K CB 1.285 33.647 32.500 -0.230 0.000 1.452 48 K HN 0.774 nan 8.250 nan 0.000 0.439 49 c N 1.495 119.623 118.600 -0.786 0.000 3.899 49 c HA -0.155 4.415 4.570 0.000 0.000 0.297 49 c C 0.242 174.122 174.090 -0.349 0.000 1.371 49 c CA -0.133 55.962 56.329 -0.389 0.000 2.088 49 c CB -3.039 39.419 42.510 -0.086 0.000 1.346 49 c HN 0.574 nan 8.230 nan 0.000 0.658 50 F N -0.151 119.779 119.950 -0.034 0.000 2.571 50 F HA 0.325 4.853 4.527 0.000 0.000 0.390 50 F C 1.132 176.866 175.800 -0.110 0.000 1.043 50 F CA 0.236 58.097 58.000 -0.232 0.000 1.164 50 F CB -0.543 38.325 39.000 -0.218 0.000 1.049 50 F HN 0.489 nan 8.300 nan 0.000 0.552 51 Y N 0.132 120.604 120.300 0.286 0.000 3.305 51 Y HA -0.294 4.256 4.550 0.000 0.000 0.212 51 Y C 0.941 176.963 175.900 0.204 0.000 1.248 51 Y CA 0.523 58.761 58.100 0.230 0.000 1.359 51 Y CB -2.394 36.154 38.460 0.146 0.000 1.407 51 Y HN 0.739 nan 8.280 nan 0.000 0.572 52 T N -0.522 114.214 114.554 0.304 0.000 2.882 52 T HA 0.425 4.775 4.350 0.000 0.000 0.287 52 T C 1.290 176.178 174.700 0.313 0.000 1.014 52 T CA 0.220 62.482 62.100 0.269 0.000 1.049 52 T CB 0.960 69.968 68.868 0.232 0.000 1.001 52 T HN 0.411 nan 8.240 nan 0.000 0.525 53 T N 0.271 114.962 114.554 0.228 0.000 3.069 53 T HA 0.239 4.589 4.350 0.000 0.000 0.252 53 T C 0.299 175.124 174.700 0.208 0.000 1.053 53 T CA -0.471 61.757 62.100 0.213 0.000 0.964 53 T CB 0.022 68.961 68.868 0.118 0.000 1.005 53 T HN 0.481 nan 8.240 nan 0.000 0.532 54 D N 3.240 123.729 120.400 0.147 0.000 2.363 54 D HA 0.219 4.859 4.640 0.000 0.000 0.240 54 D C 0.960 177.143 176.300 -0.195 0.000 1.236 54 D CA 0.455 54.436 54.000 -0.032 0.000 0.927 54 D CB 0.871 41.627 40.800 -0.072 0.000 1.150 54 D HN 0.373 nan 8.370 nan 0.000 0.458 55 T N -2.804 111.376 114.554 -0.623 0.000 3.355 55 T HA 0.348 4.698 4.350 0.000 0.000 0.276 55 T C 0.074 173.614 174.700 -1.932 0.000 1.003 55 T CA -0.707 60.500 62.100 -1.488 0.000 0.943 55 T CB -0.261 68.043 68.868 -0.941 0.000 1.158 55 T HN 0.536 nan 8.240 nan 0.000 0.513 56 E N -0.584 118.742 120.200 -1.456 0.000 2.423 56 E HA 0.607 4.957 4.350 0.000 0.000 0.280 56 E C -1.952 174.453 176.600 -0.325 0.000 1.030 56 E CA -1.254 54.642 56.400 -0.840 0.000 0.812 56 E CB 1.661 31.099 29.700 -0.437 0.000 1.313 56 E HN 0.156 nan 8.360 nan 0.000 0.456 57 c N 2.175 120.760 118.600 -0.025 0.000 2.716 57 c HA 0.397 4.967 4.570 0.000 0.000 0.366 57 c C -1.471 172.632 174.090 0.022 0.000 1.073 57 c CA -0.546 55.829 56.329 0.076 0.000 1.260 57 c CB 0.765 43.404 42.510 0.215 0.000 1.755 57 c HN 0.889 nan 8.230 nan 0.000 0.475 58 D N 3.810 124.215 120.400 0.008 0.000 2.339 58 D HA 0.309 4.949 4.640 0.000 0.000 0.256 58 D C 0.503 176.824 176.300 0.036 0.000 1.214 58 D CA 0.159 54.172 54.000 0.021 0.000 0.877 58 D CB 0.644 41.458 40.800 0.022 0.000 1.111 58 D HN 0.642 nan 8.370 nan 0.000 0.478 59 L N 3.293 124.554 121.223 0.064 0.000 2.857 59 L HA 0.104 4.444 4.340 0.000 0.000 0.249 59 L C 1.867 178.781 176.870 0.073 0.000 1.172 59 L CA -0.171 54.716 54.840 0.078 0.000 0.980 59 L CB 0.116 42.265 42.059 0.150 0.000 1.299 59 L HN 0.409 nan 8.230 nan 0.000 0.535 60 T N -0.234 114.371 114.554 0.086 0.000 2.607 60 T HA -0.227 4.123 4.350 0.000 0.000 0.267 60 T C 1.255 176.002 174.700 0.078 0.000 1.049 60 T CA 2.054 64.217 62.100 0.105 0.000 1.162 60 T CB -0.137 68.803 68.868 0.120 0.000 0.863 60 T HN 0.299 nan 8.240 nan 0.000 0.424 61 D N 0.482 120.924 120.400 0.070 0.000 2.228 61 D HA -0.081 4.560 4.640 0.000 0.000 0.203 61 D C 2.282 178.600 176.300 0.030 0.000 0.988 61 D CA 0.780 54.815 54.000 0.058 0.000 0.864 61 D CB -0.105 40.732 40.800 0.062 0.000 0.928 61 D HN 0.362 nan 8.370 nan 0.000 0.469 62 E N -0.097 120.105 120.200 0.004 0.000 2.075 62 E HA -0.023 4.327 4.350 0.000 0.000 0.190 62 E C 2.297 178.811 176.600 -0.143 0.000 0.969 62 E CA 0.289 56.668 56.400 -0.035 0.000 0.815 62 E CB -0.410 29.272 29.700 -0.030 0.000 0.776 62 E HN 0.467 nan 8.360 nan 0.000 0.457 63 I N -0.037 120.374 120.570 -0.264 0.000 2.493 63 I HA -0.137 4.033 4.170 0.000 0.000 0.254 63 I C 2.061 178.152 176.117 -0.042 0.000 1.160 63 I CA 0.837 61.899 61.300 -0.398 0.000 1.445 63 I CB -1.026 36.797 38.000 -0.295 0.000 1.086 63 I HN -0.053 nan 8.210 nan 0.000 0.433 64 V N -1.528 118.387 119.914 0.001 0.000 3.510 64 V HA 0.065 4.185 4.120 0.000 0.000 0.270 64 V C 2.061 178.142 176.094 -0.021 0.000 1.201 64 V CA 0.919 63.209 62.300 -0.018 0.000 1.166 64 V CB -1.520 30.311 31.823 0.012 0.000 0.825 64 V HN 0.429 nan 8.190 nan 0.000 0.484 65 K N 0.683 121.095 120.400 0.019 0.000 2.288 65 K HA 0.020 4.341 4.320 0.000 0.000 0.201 65 K C 0.374 176.993 176.600 0.032 0.000 1.048 65 K CA 1.191 57.495 56.287 0.029 0.000 0.956 65 K CB 0.091 32.627 32.500 0.059 0.000 0.746 65 K HN 0.554 nan 8.250 nan 0.000 0.461 66 D N -0.464 119.983 120.400 0.078 0.000 2.492 66 D HA -0.038 4.602 4.640 0.000 0.000 0.229 66 D C 0.554 176.918 176.300 0.107 0.000 1.345 66 D CA -0.169 53.858 54.000 0.045 0.000 0.912 66 D CB 0.694 41.512 40.800 0.030 0.000 1.526 66 D HN -0.111 nan 8.370 nan 0.000 0.505 67 V N 1.379 121.295 119.914 0.004 0.000 2.828 67 V HA -0.109 4.011 4.120 0.000 0.000 0.260 67 V C 1.654 177.803 176.094 0.090 0.000 1.101 67 V CA 1.311 63.652 62.300 0.068 0.000 1.123 67 V CB -0.473 31.254 31.823 -0.161 0.000 0.704 67 V HN 0.255 nan 8.190 nan 0.000 0.493 68 K N -0.520 119.847 120.400 -0.054 0.000 2.400 68 K HA 0.143 4.463 4.320 0.000 0.000 0.194 68 K C 1.270 177.786 176.600 -0.141 0.000 1.033 68 K CA -0.048 56.164 56.287 -0.126 0.000 1.021 68 K CB 0.042 32.373 32.500 -0.282 0.000 0.808 68 K HN 0.497 nan 8.250 nan 0.000 0.505 69 Q N 0.705 120.404 119.800 -0.168 0.000 2.471 69 Q HA 0.078 4.419 4.340 0.000 0.000 0.223 69 Q C -0.377 175.346 176.000 -0.462 0.000 1.045 69 Q CA 0.730 56.323 55.803 -0.349 0.000 0.956 69 Q CB 1.210 29.645 28.738 -0.504 0.000 1.249 69 Q HN -0.023 nan 8.270 nan 0.000 0.549 70 T N 2.427 116.688 114.554 -0.489 0.000 2.772 70 T HA 0.440 4.790 4.350 0.000 0.000 0.288 70 T C -0.918 173.513 174.700 -0.447 0.000 0.994 70 T CA -0.308 61.576 62.100 -0.360 0.000 0.951 70 T CB 0.024 68.774 68.868 -0.196 0.000 0.933 70 T HN 0.223 nan 8.240 nan 0.000 0.447 71 Y N 2.237 122.511 120.300 -0.043 0.000 2.387 71 Y HA 0.710 5.260 4.550 0.001 0.000 0.330 71 Y C -0.061 175.927 175.900 0.147 0.000 1.133 71 Y CA -1.327 56.795 58.100 0.036 0.000 1.152 71 Y CB 1.173 39.683 38.460 0.083 0.000 1.215 71 Y HN 0.427 nan 8.280 nan 0.000 0.466 72 L N 2.127 123.570 121.223 0.365 0.000 2.401 72 L HA 0.951 5.291 4.340 0.000 0.000 0.266 72 L C -1.032 176.166 176.870 0.547 0.000 0.991 72 L CA -0.582 54.522 54.840 0.440 0.000 0.818 72 L CB 1.672 43.913 42.059 0.303 0.000 1.321 72 L HN 0.725 nan 8.230 nan 0.000 0.413 73 A N 4.353 127.504 122.820 0.551 0.000 2.435 73 A HA 1.030 5.350 4.320 0.000 0.000 0.296 73 A C -1.285 176.423 177.584 0.208 0.000 1.147 73 A CA -0.734 51.540 52.037 0.395 0.000 0.775 73 A CB 1.618 20.716 19.000 0.163 0.000 1.340 73 A HN 0.816 nan 8.150 nan 0.000 0.427 74 R N -0.477 120.048 120.500 0.042 0.000 2.643 74 R HA 0.684 5.025 4.340 0.000 0.000 0.269 74 R C -2.205 173.907 176.300 -0.314 0.000 1.037 74 R CA -0.705 55.297 56.100 -0.164 0.000 0.894 74 R CB 1.464 31.594 30.300 -0.283 0.000 1.238 74 R HN 0.367 nan 8.270 nan 0.000 0.459 75 V N 3.017 122.652 119.914 -0.465 0.000 2.378 75 V HA 0.440 4.560 4.120 0.000 0.000 0.288 75 V C -0.756 175.054 176.094 -0.473 0.000 1.016 75 V CA -0.561 61.385 62.300 -0.591 0.000 0.840 75 V CB 0.940 32.119 31.823 -1.072 0.000 0.994 75 V HN 0.561 nan 8.190 nan 0.000 0.431 76 F N 1.962 121.729 119.950 -0.306 0.000 2.385 76 F HA 0.511 5.038 4.527 0.000 0.000 0.336 76 F C 0.926 176.528 175.800 -0.331 0.000 1.100 76 F CA -0.018 57.780 58.000 -0.337 0.000 1.116 76 F CB 1.705 40.387 39.000 -0.529 0.000 1.166 76 F HN 0.359 nan 8.300 nan 0.000 0.511 77 S N 2.453 118.050 115.700 -0.172 0.000 2.456 77 S HA 0.525 4.995 4.470 0.000 0.000 0.316 77 S C -1.373 173.060 174.600 -0.278 0.000 1.089 77 S CA -0.551 57.566 58.200 -0.138 0.000 1.101 77 S CB 0.401 63.606 63.200 0.008 0.000 0.995 77 S HN 0.331 nan 8.310 nan 0.000 0.468 78 Y N 2.428 122.765 120.300 0.062 0.000 2.429 78 Y HA 0.459 5.009 4.550 0.000 0.000 0.342 78 Y C -2.453 173.454 175.900 0.012 0.000 1.004 78 Y CA -2.728 55.416 58.100 0.074 0.000 1.075 78 Y CB 0.892 39.433 38.460 0.135 0.000 1.214 78 Y HN 0.412 nan 8.280 nan 0.000 0.455 79 P HA 0.155 nan 4.420 nan 0.000 0.276 79 P C -0.705 176.635 177.300 0.066 0.000 1.243 79 P CA -0.368 62.783 63.100 0.087 0.000 0.768 79 P CB 0.602 32.345 31.700 0.073 0.000 0.856 80 A N 4.384 127.224 122.820 0.033 0.000 2.544 80 A HA 0.329 4.649 4.320 0.000 0.000 0.286 80 A C 1.626 179.206 177.584 -0.008 0.000 1.274 80 A CA 0.884 52.927 52.037 0.011 0.000 0.943 80 A CB -1.881 17.122 19.000 0.004 0.000 1.032 80 A HN 0.819 nan 8.150 nan 0.000 0.560 81 G N 3.464 112.245 108.800 -0.031 0.000 2.698 81 G HA2 -0.531 3.430 3.960 0.000 0.000 0.337 81 G HA3 -0.531 3.430 3.960 0.000 0.000 0.337 81 G C 1.345 176.230 174.900 -0.026 0.000 1.196 81 G CA 1.004 46.074 45.100 -0.050 0.000 0.965 81 G HN 1.451 nan 8.290 nan 0.000 0.550 82 N N 1.483 120.169 118.700 -0.022 0.000 2.184 82 N HA -0.143 4.597 4.740 0.000 0.000 0.190 82 N C 1.995 177.504 175.510 -0.001 0.000 1.011 82 N CA 2.954 55.996 53.050 -0.012 0.000 0.867 82 N CB -1.006 37.474 38.487 -0.011 0.000 0.993 82 N HN 1.064 nan 8.380 nan 0.000 0.433 83 V N 0.265 120.181 119.914 0.005 0.000 3.519 83 V HA -0.049 4.071 4.120 0.000 0.000 0.272 83 V C 0.289 176.397 176.094 0.023 0.000 1.238 83 V CA 0.246 62.554 62.300 0.013 0.000 1.194 83 V CB -2.045 29.787 31.823 0.016 0.000 0.923 83 V HN 0.176 nan 8.190 nan 0.000 0.517 84 E N 1.691 121.903 120.200 0.021 0.000 2.672 84 E HA -0.002 4.348 4.350 0.000 0.000 0.234 84 E C 0.606 177.225 176.600 0.030 0.000 1.162 84 E CA -0.065 56.353 56.400 0.031 0.000 0.952 84 E CB -0.244 29.467 29.700 0.020 0.000 0.987 84 E HN 0.564 nan 8.360 nan 0.000 0.507 85 S N 2.877 118.600 115.700 0.038 0.000 2.784 85 S HA -0.063 4.407 4.470 0.000 0.000 0.322 85 S C 0.600 175.217 174.600 0.028 0.000 1.234 85 S CA -0.036 58.184 58.200 0.032 0.000 1.064 85 S CB 0.003 63.226 63.200 0.038 0.000 0.787 85 S HN 0.471 nan 8.310 nan 0.000 0.506 92 P HA 0.162 nan 4.420 nan 0.000 0.271 92 P C -0.822 176.646 177.300 0.281 0.000 1.233 92 P CA -0.537 62.735 63.100 0.287 0.000 0.789 92 P CB 0.411 32.320 31.700 0.349 0.000 0.951 93 L N 1.952 123.252 121.223 0.128 0.000 2.426 93 L HA 0.258 4.598 4.340 0.000 0.000 0.271 93 L C 0.135 176.992 176.870 -0.021 0.000 1.169 93 L CA 0.183 55.034 54.840 0.018 0.000 0.836 93 L CB -0.637 41.409 42.059 -0.021 0.000 1.112 93 L HN 0.514 nan 8.230 nan 0.000 0.465 94 Y N 0.549 120.652 120.300 -0.329 0.000 2.689 94 Y HA 0.763 5.313 4.550 0.000 0.000 0.333 94 Y C -1.172 174.484 175.900 -0.408 0.000 1.208 94 Y CA -1.460 56.294 58.100 -0.577 0.000 1.055 94 Y CB 1.362 39.071 38.460 -1.252 0.000 1.304 94 Y HN 0.521 nan 8.280 nan 0.000 0.455 95 E N 1.247 121.278 120.200 -0.282 0.000 2.308 95 E HA 0.432 4.782 4.350 0.000 0.000 0.275 95 E C -1.896 174.630 176.600 -0.123 0.000 0.890 95 E CA -0.655 55.600 56.400 -0.241 0.000 0.754 95 E CB 1.355 30.939 29.700 -0.193 0.000 1.207 95 E HN 0.656 nan 8.360 nan 0.000 0.426 96 N N 1.291 119.964 118.700 -0.044 0.000 2.524 96 N HA 0.302 5.042 4.740 0.000 0.000 0.283 96 N C -0.577 174.949 175.510 0.027 0.000 1.142 96 N CA -0.202 52.873 53.050 0.042 0.000 0.984 96 N CB 1.444 40.001 38.487 0.117 0.000 1.155 96 N HN 0.596 nan 8.380 nan 0.000 0.467 97 S N 0.578 116.322 115.700 0.073 0.000 2.713 97 S HA 0.652 5.123 4.470 0.000 0.000 0.283 97 S C -2.600 172.155 174.600 0.258 0.000 1.161 97 S CA -1.152 57.093 58.200 0.074 0.000 0.999 97 S CB 1.255 64.428 63.200 -0.044 0.000 1.039 97 S HN 0.237 nan 8.310 nan 0.000 0.548 98 P HA 0.326 nan 4.420 nan 0.000 0.272 98 P C -0.413 177.198 177.300 0.517 0.000 1.240 98 P CA -0.449 62.876 63.100 0.375 0.000 0.791 98 P CB 0.220 32.140 31.700 0.366 0.000 0.978 99 E N -0.066 120.323 120.200 0.315 0.000 2.408 99 E HA 0.337 4.688 4.350 0.000 0.000 0.259 99 E C -1.027 175.669 176.600 0.161 0.000 1.110 99 E CA 0.122 56.667 56.400 0.242 0.000 0.929 99 E CB 0.217 29.990 29.700 0.120 0.000 0.971 99 E HN 0.303 nan 8.360 nan 0.000 0.438 100 F N 0.842 120.647 119.950 -0.242 0.000 2.573 100 F HA 0.302 4.829 4.527 0.000 0.000 0.316 100 F C -1.249 174.390 175.800 -0.268 0.000 1.148 100 F CA -0.441 57.231 58.000 -0.547 0.000 0.940 100 F CB 1.829 39.817 39.000 -1.686 0.000 1.214 100 F HN 0.190 nan 8.300 nan 0.000 0.448 101 T N 8.374 122.467 114.554 -0.769 0.000 2.893 101 T HA 0.258 4.608 4.350 0.000 0.000 0.324 101 T C -2.127 172.113 174.700 -0.766 0.000 1.082 101 T CA -1.275 60.511 62.100 -0.523 0.000 0.983 101 T CB 1.461 70.172 68.868 -0.263 0.000 1.005 101 T HN 0.316 nan 8.240 nan 0.000 0.475 102 P HA -0.219 nan 4.420 nan 0.000 0.214 102 P C 1.182 178.506 177.300 0.040 0.000 1.172 102 P CA 1.105 64.038 63.100 -0.279 0.000 0.925 102 P CB 0.003 31.884 31.700 0.303 0.000 0.793 103 Y N -0.232 120.131 120.300 0.105 0.000 2.181 103 Y HA -0.194 4.356 4.550 0.001 0.000 0.284 103 Y C 2.039 178.004 175.900 0.108 0.000 1.179 103 Y CA 1.585 59.752 58.100 0.111 0.000 1.179 103 Y CB -0.776 37.654 38.460 -0.051 0.000 0.973 103 Y HN -0.145 nan 8.280 nan 0.000 0.519 104 L N -1.221 120.050 121.223 0.081 0.000 2.513 104 L HA 0.052 4.393 4.340 0.000 0.000 0.222 104 L C 1.489 178.315 176.870 -0.073 0.000 1.096 104 L CA 0.614 55.466 54.840 0.020 0.000 0.857 104 L CB -0.027 42.039 42.059 0.012 0.000 1.026 104 L HN 0.138 nan 8.230 nan 0.000 0.469 105 E N -1.397 118.694 120.200 -0.183 0.000 2.485 105 E HA 0.049 4.400 4.350 0.000 0.000 0.213 105 E C 0.623 177.202 176.600 -0.034 0.000 0.923 105 E CA -0.113 56.207 56.400 -0.133 0.000 1.054 105 E CB 0.817 30.398 29.700 -0.199 0.000 1.077 105 E HN 0.045 nan 8.360 nan 0.000 0.509 106 T N 1.696 116.188 114.554 -0.103 0.000 2.946 106 T HA 0.011 4.361 4.350 0.000 0.000 0.311 106 T C 0.232 174.857 174.700 -0.124 0.000 1.063 106 T CA -0.228 61.823 62.100 -0.081 0.000 1.139 106 T CB 0.187 68.802 68.868 -0.422 0.000 0.994 106 T HN -0.038 nan 8.240 nan 0.000 0.547 107 N N 3.755 122.417 118.700 -0.064 0.000 2.492 107 N HA 0.143 4.883 4.740 0.000 0.000 0.260 107 N C -0.266 175.171 175.510 -0.122 0.000 1.215 107 N CA -0.029 52.980 53.050 -0.069 0.000 0.923 107 N CB 0.440 38.914 38.487 -0.022 0.000 1.092 107 N HN 0.548 nan 8.380 nan 0.000 0.448 108 L N 1.347 122.494 121.223 -0.127 0.000 2.290 108 L HA 0.306 4.646 4.340 0.000 0.000 0.284 108 L C 1.525 178.361 176.870 -0.056 0.000 1.078 108 L CA -0.533 54.223 54.840 -0.140 0.000 0.815 108 L CB 0.762 42.707 42.059 -0.190 0.000 1.162 108 L HN 0.479 nan 8.230 nan 0.000 0.435 109 G N 2.070 110.857 108.800 -0.023 0.000 2.667 109 G HA2 0.058 4.018 3.960 0.000 0.000 0.250 109 G HA3 0.058 4.018 3.960 0.000 0.000 0.250 109 G C -0.431 174.496 174.900 0.044 0.000 1.212 109 G CA -0.406 44.703 45.100 0.015 0.000 0.874 109 G HN 0.639 nan 8.290 nan 0.000 0.561 110 Q N 0.506 120.334 119.800 0.047 0.000 2.286 110 Q HA 0.180 4.520 4.340 0.000 0.000 0.267 110 Q C -2.020 174.030 176.000 0.083 0.000 1.028 110 Q CA -1.278 54.564 55.803 0.065 0.000 0.901 110 Q CB 0.864 29.634 28.738 0.053 0.000 1.183 110 Q HN 0.216 nan 8.270 nan 0.000 0.392 111 P HA 0.266 nan 4.420 nan 0.000 0.276 111 P C -1.215 176.125 177.300 0.066 0.000 1.261 111 P CA -0.418 62.748 63.100 0.110 0.000 0.800 111 P CB 1.048 32.853 31.700 0.175 0.000 1.066 112 T N 0.619 115.190 114.554 0.028 0.000 2.928 112 T HA 0.447 4.797 4.350 0.000 0.000 0.296 112 T C 0.042 174.743 174.700 0.002 0.000 1.000 112 T CA -0.354 61.761 62.100 0.024 0.000 0.989 112 T CB 0.387 69.264 68.868 0.016 0.000 1.005 112 T HN 0.178 nan 8.240 nan 0.000 0.442 113 I N 3.286 123.876 120.570 0.033 0.000 2.436 113 I HA 0.092 4.262 4.170 0.000 0.000 0.289 113 I C 1.825 177.941 176.117 -0.002 0.000 1.083 113 I CA 0.056 61.376 61.300 0.033 0.000 1.372 113 I CB 1.126 39.194 38.000 0.113 0.000 1.408 113 I HN 0.755 nan 8.210 nan 0.000 0.516 114 Q N 5.059 124.838 119.800 -0.036 0.000 2.083 114 Q HA -0.060 4.281 4.340 0.000 0.000 0.198 114 Q C 0.220 176.162 176.000 -0.098 0.000 0.969 114 Q CA 1.142 56.910 55.803 -0.058 0.000 0.838 114 Q CB 0.392 29.093 28.738 -0.062 0.000 0.900 114 Q HN 0.844 nan 8.270 nan 0.000 0.436 115 S N -1.763 113.874 115.700 -0.105 0.000 2.645 115 S HA 0.456 4.926 4.470 0.000 0.000 0.268 115 S C -1.374 173.156 174.600 -0.116 0.000 1.110 115 S CA -0.891 57.178 58.200 -0.218 0.000 0.823 115 S CB 0.295 63.380 63.200 -0.192 0.000 1.091 115 S HN 0.392 nan 8.310 nan 0.000 0.466 116 F N -0.667 119.238 119.950 -0.075 0.000 2.588 116 F HA 0.839 5.367 4.527 0.000 0.000 0.318 116 F C -0.750 175.004 175.800 -0.077 0.000 1.155 116 F CA -0.693 57.225 58.000 -0.136 0.000 0.967 116 F CB 1.633 40.508 39.000 -0.207 0.000 1.236 116 F HN 0.813 nan 8.300 nan 0.000 0.455 117 E N 2.751 123.031 120.200 0.134 0.000 2.210 117 E HA 0.206 4.557 4.350 0.000 0.000 0.266 117 E C -1.136 175.500 176.600 0.061 0.000 0.883 117 E CA -0.886 55.567 56.400 0.089 0.000 0.761 117 E CB 1.782 31.491 29.700 0.015 0.000 1.156 117 E HN 0.654 nan 8.360 nan 0.000 0.412 118 Q N 2.087 121.933 119.800 0.077 0.000 2.304 118 Q HA 0.254 4.594 4.340 0.000 0.000 0.260 118 Q C -0.785 175.222 176.000 0.011 0.000 0.965 118 Q CA -0.151 55.674 55.803 0.036 0.000 0.898 118 Q CB 1.516 30.288 28.738 0.057 0.000 1.196 118 Q HN 0.372 nan 8.270 nan 0.000 0.402 119 V N 1.476 121.383 119.914 -0.011 0.000 2.465 119 V HA 0.450 4.570 4.120 0.000 0.000 0.263 119 V C 0.782 176.867 176.094 -0.015 0.000 0.981 119 V CA -0.104 62.188 62.300 -0.013 0.000 0.838 119 V CB 0.210 32.020 31.823 -0.023 0.000 1.068 119 V HN 1.018 nan 8.190 nan 0.000 0.458 120 G N 3.440 112.238 108.800 -0.005 0.000 2.675 120 G HA2 -0.379 3.581 3.960 0.000 0.000 0.312 120 G HA3 -0.379 3.581 3.960 0.000 0.000 0.312 120 G C 0.948 175.844 174.900 -0.005 0.000 1.186 120 G CA 1.109 46.207 45.100 -0.003 0.000 0.965 120 G HN 1.037 nan 8.290 nan 0.000 0.548 121 T N 1.641 116.187 114.554 -0.013 0.000 3.054 121 T HA 0.412 4.762 4.350 0.000 0.000 0.255 121 T C 0.689 175.360 174.700 -0.047 0.000 1.035 121 T CA 1.162 63.252 62.100 -0.017 0.000 0.941 121 T CB -0.280 68.585 68.868 -0.004 0.000 1.026 121 T HN 0.456 nan 8.240 nan 0.000 0.533 122 K N 0.581 120.948 120.400 -0.057 0.000 2.281 122 K HA 0.721 5.041 4.320 0.000 0.000 0.242 122 K C -1.414 175.121 176.600 -0.109 0.000 0.971 122 K CA -0.858 55.375 56.287 -0.090 0.000 0.834 122 K CB 2.706 35.165 32.500 -0.069 0.000 1.181 122 K HN -0.100 nan 8.250 nan 0.000 0.435 123 V N 1.834 121.648 119.914 -0.166 0.000 2.638 123 V HA 0.221 4.341 4.120 0.000 0.000 0.306 123 V C -0.925 175.049 176.094 -0.201 0.000 1.052 123 V CA -0.969 61.222 62.300 -0.182 0.000 0.885 123 V CB 1.905 33.570 31.823 -0.263 0.000 0.999 123 V HN 0.766 nan 8.190 nan 0.000 0.424 124 N N 3.379 121.995 118.700 -0.141 0.000 2.400 124 N HA 0.627 5.367 4.740 0.000 0.000 0.288 124 N C -1.314 174.112 175.510 -0.140 0.000 1.024 124 N CA -0.291 52.689 53.050 -0.117 0.000 0.894 124 N CB 1.888 40.335 38.487 -0.067 0.000 1.173 124 N HN 0.367 nan 8.380 nan 0.000 0.487 125 V N 2.606 122.441 119.914 -0.131 0.000 2.444 125 V HA 0.441 4.561 4.120 0.000 0.000 0.294 125 V C -0.280 175.828 176.094 0.024 0.000 1.022 125 V CA -0.674 61.547 62.300 -0.132 0.000 0.850 125 V CB 1.447 33.057 31.823 -0.355 0.000 0.992 125 V HN 0.743 nan 8.190 nan 0.000 0.426 126 T N 4.435 118.980 114.554 -0.015 0.000 2.794 126 T HA 0.536 4.886 4.350 0.000 0.000 0.280 126 T C -0.190 174.477 174.700 -0.055 0.000 0.987 126 T CA -0.357 61.719 62.100 -0.039 0.000 0.993 126 T CB 1.634 70.466 68.868 -0.061 0.000 0.939 126 T HN 0.341 nan 8.240 nan 0.000 0.449 127 V N 3.831 123.673 119.914 -0.121 0.000 2.439 127 V HA 0.279 4.400 4.120 0.000 0.000 0.282 127 V C 0.653 176.626 176.094 -0.202 0.000 1.039 127 V CA -0.893 61.276 62.300 -0.217 0.000 0.913 127 V CB 1.209 32.707 31.823 -0.541 0.000 0.983 127 V HN 0.895 nan 8.190 nan 0.000 0.460 128 E N 3.841 123.961 120.200 -0.132 0.000 2.344 128 E HA 0.053 4.403 4.350 0.000 0.000 0.270 128 E C -0.518 176.040 176.600 -0.070 0.000 1.021 128 E CA -0.644 55.710 56.400 -0.076 0.000 0.887 128 E CB 0.840 30.517 29.700 -0.039 0.000 0.997 128 E HN 0.646 nan 8.360 nan 0.000 0.429 129 D N 3.688 124.076 120.400 -0.021 0.000 2.399 129 D HA 0.011 4.651 4.640 0.000 0.000 0.241 129 D C -0.572 175.773 176.300 0.075 0.000 1.133 129 D CA 0.179 54.207 54.000 0.047 0.000 0.890 129 D CB 0.766 41.618 40.800 0.086 0.000 1.201 129 D HN 0.435 nan 8.370 nan 0.000 0.432 130 E N 2.079 122.359 120.200 0.133 0.000 2.259 130 E HA 0.223 4.574 4.350 0.000 0.000 0.281 130 E C 0.084 176.759 176.600 0.125 0.000 1.027 130 E CA -0.410 56.062 56.400 0.120 0.000 0.838 130 E CB 1.481 31.271 29.700 0.150 0.000 1.066 130 E HN 0.172 nan 8.360 nan 0.000 0.401 131 R N 1.360 121.910 120.500 0.084 0.000 2.490 131 R HA 0.151 4.491 4.340 0.000 0.000 0.280 131 R C 0.289 176.637 176.300 0.080 0.000 1.077 131 R CA 0.217 56.366 56.100 0.081 0.000 1.065 131 R CB 0.771 31.072 30.300 0.002 0.000 1.003 131 R HN 0.626 nan 8.270 nan 0.000 0.470 132 T N -0.660 113.986 114.554 0.152 0.000 2.910 132 T HA 0.263 4.614 4.350 0.000 0.000 0.287 132 T C 0.804 175.621 174.700 0.194 0.000 1.050 132 T CA -1.030 61.204 62.100 0.223 0.000 1.011 132 T CB 0.905 70.020 68.868 0.411 0.000 1.195 132 T HN 0.228 nan 8.240 nan 0.000 0.540 133 L N 0.927 122.304 121.223 0.257 0.000 2.552 133 L HA 0.227 4.567 4.340 0.000 0.000 0.227 133 L C 0.662 177.765 176.870 0.388 0.000 1.146 133 L CA 0.520 55.532 54.840 0.287 0.000 0.858 133 L CB -0.736 41.468 42.059 0.241 0.000 0.969 133 L HN 0.544 nan 8.230 nan 0.000 0.451 134 V N 1.528 121.594 119.914 0.253 0.000 2.572 134 V HA 0.098 4.218 4.120 0.000 0.000 0.291 134 V C 0.721 176.893 176.094 0.130 0.000 1.039 134 V CA -0.260 62.085 62.300 0.075 0.000 1.055 134 V CB 0.783 32.521 31.823 -0.142 0.000 0.969 134 V HN 0.318 nan 8.190 nan 0.000 0.482 135 R N 4.295 124.800 120.500 0.008 0.000 2.732 135 R HA 0.649 4.989 4.340 0.000 0.000 0.278 135 R C -0.349 175.896 176.300 -0.091 0.000 0.976 135 R CA -1.020 55.013 56.100 -0.112 0.000 0.963 135 R CB 1.716 31.866 30.300 -0.251 0.000 1.150 135 R HN 0.361 nan 8.270 nan 0.000 0.478 136 R N 2.309 122.748 120.500 -0.102 0.000 2.629 136 R HA 0.153 4.494 4.340 0.000 0.000 0.277 136 R C -1.163 175.090 176.300 -0.078 0.000 1.637 136 R CA -0.720 55.338 56.100 -0.070 0.000 1.663 136 R CB -0.397 29.878 30.300 -0.041 0.000 1.228 136 R HN 0.810 nan 8.270 nan 0.000 0.632 137 N N 1.700 120.348 118.700 -0.087 0.000 2.537 137 N HA -0.265 4.476 4.740 0.000 0.000 0.286 137 N C 0.288 175.743 175.510 -0.092 0.000 1.245 137 N CA 1.158 54.161 53.050 -0.079 0.000 0.704 137 N CB -0.878 37.578 38.487 -0.052 0.000 0.910 137 N HN 0.872 nan 8.380 nan 0.000 0.542 138 N N -2.639 115.982 118.700 -0.131 0.000 2.946 138 N HA -0.272 4.468 4.740 0.000 0.000 0.207 138 N C -0.417 174.980 175.510 -0.187 0.000 0.906 138 N CA 1.662 54.629 53.050 -0.139 0.000 1.035 138 N CB -0.700 37.741 38.487 -0.078 0.000 0.998 138 N HN 0.769 nan 8.380 nan 0.000 0.595 139 T N -2.057 112.381 114.554 -0.194 0.000 2.930 139 T HA 0.665 5.016 4.350 0.000 0.000 0.290 139 T C -0.544 174.010 174.700 -0.244 0.000 1.052 139 T CA -0.641 61.358 62.100 -0.168 0.000 1.017 139 T CB 1.424 70.270 68.868 -0.037 0.000 1.137 139 T HN 0.096 nan 8.240 nan 0.000 0.511 140 F N 1.371 121.338 119.950 0.028 0.000 2.410 140 F HA 0.488 5.016 4.527 0.000 0.000 0.349 140 F C 0.567 176.393 175.800 0.043 0.000 1.117 140 F CA -1.258 56.765 58.000 0.038 0.000 1.104 140 F CB 0.985 40.016 39.000 0.051 0.000 1.122 140 F HN 0.406 nan 8.300 nan 0.000 0.483 141 L N 2.951 124.309 121.223 0.225 0.000 2.452 141 L HA 0.246 4.586 4.340 0.000 0.000 0.267 141 L C 0.704 177.687 176.870 0.188 0.000 1.188 141 L CA -0.370 54.561 54.840 0.151 0.000 0.821 141 L CB 0.928 43.039 42.059 0.087 0.000 1.102 141 L HN 0.709 nan 8.230 nan 0.000 0.470 142 S N 1.345 117.141 115.700 0.161 0.000 2.669 142 S HA 0.185 4.655 4.470 0.000 0.000 0.270 142 S C 0.824 175.559 174.600 0.225 0.000 1.225 142 S CA -0.757 57.550 58.200 0.179 0.000 0.991 142 S CB 1.342 64.632 63.200 0.149 0.000 0.987 142 S HN 0.486 nan 8.310 nan 0.000 0.552 143 L N 1.058 122.435 121.223 0.255 0.000 2.042 143 L HA 0.021 4.362 4.340 0.000 0.000 0.210 143 L C 2.819 179.883 176.870 0.323 0.000 1.076 143 L CA 1.871 56.907 54.840 0.327 0.000 0.749 143 L CB -1.255 40.944 42.059 0.233 0.000 0.893 143 L HN 0.946 nan 8.230 nan 0.000 0.432 144 R N -0.742 119.900 120.500 0.237 0.000 2.096 144 R HA -0.154 4.187 4.340 0.000 0.000 0.235 144 R C 1.913 178.318 176.300 0.175 0.000 1.127 144 R CA 1.507 57.725 56.100 0.197 0.000 0.968 144 R CB -0.164 30.235 30.300 0.166 0.000 0.861 144 R HN 0.367 nan 8.270 nan 0.000 0.440 145 D N -0.336 120.154 120.400 0.150 0.000 2.123 145 D HA -0.141 4.500 4.640 0.000 0.000 0.196 145 D C 1.825 178.181 176.300 0.094 0.000 0.992 145 D CA 1.354 55.416 54.000 0.103 0.000 0.833 145 D CB 0.012 40.863 40.800 0.086 0.000 0.954 145 D HN 0.131 nan 8.370 nan 0.000 0.455 146 V N -0.105 119.888 119.914 0.131 0.000 2.346 146 V HA -0.137 3.983 4.120 0.000 0.000 0.244 146 V C 1.979 178.112 176.094 0.066 0.000 1.037 146 V CA 1.173 63.506 62.300 0.056 0.000 1.029 146 V CB -0.407 31.437 31.823 0.036 0.000 0.663 146 V HN 0.060 nan 8.190 nan 0.000 0.454 147 F N 0.146 120.206 119.950 0.182 0.000 2.619 147 F HA 0.432 4.959 4.527 0.001 0.000 0.293 147 F C 1.871 177.752 175.800 0.135 0.000 1.119 147 F CA 0.705 58.809 58.000 0.173 0.000 1.445 147 F CB -0.546 38.451 39.000 -0.005 0.000 1.119 147 F HN 0.285 nan 8.300 nan 0.000 0.573 148 G N 1.086 110.032 108.800 0.244 0.000 2.594 148 G HA2 -0.384 3.576 3.960 0.000 0.000 0.297 148 G HA3 -0.384 3.576 3.960 0.000 0.000 0.297 148 G C 1.231 176.210 174.900 0.131 0.000 1.273 148 G CA 0.467 45.655 45.100 0.148 0.000 0.974 148 G HN 0.212 nan 8.290 nan 0.000 0.552 149 K N 0.673 121.130 120.400 0.094 0.000 2.286 149 K HA -0.108 4.212 4.320 0.000 0.000 0.203 149 K C 1.837 178.482 176.600 0.074 0.000 1.045 149 K CA 1.553 57.879 56.287 0.065 0.000 0.935 149 K CB -0.275 32.254 32.500 0.048 0.000 0.737 149 K HN 0.471 nan 8.250 nan 0.000 0.460 150 D N 0.756 121.243 120.400 0.145 0.000 2.310 150 D HA -0.074 4.567 4.640 0.000 0.000 0.212 150 D C 0.414 176.728 176.300 0.023 0.000 0.965 150 D CA 0.495 54.586 54.000 0.151 0.000 0.879 150 D CB -0.009 41.001 40.800 0.351 0.000 0.921 150 D HN 0.047 nan 8.370 nan 0.000 0.510 151 L N 1.006 122.228 121.223 -0.002 0.000 2.309 151 L HA 0.417 4.757 4.340 0.000 0.000 0.282 151 L C -0.429 176.323 176.870 -0.197 0.000 1.036 151 L CA -0.623 54.103 54.840 -0.190 0.000 0.806 151 L CB 1.074 43.006 42.059 -0.211 0.000 1.220 151 L HN -0.044 nan 8.230 nan 0.000 0.429 152 I N 0.903 121.304 120.570 -0.282 0.000 3.042 152 I HA 0.568 4.738 4.170 0.000 0.000 0.310 152 I C -1.753 174.178 176.117 -0.311 0.000 1.117 152 I CA -0.833 60.348 61.300 -0.198 0.000 1.003 152 I CB 2.320 40.268 38.000 -0.087 0.000 1.228 152 I HN 0.528 nan 8.210 nan 0.000 0.443 153 Y N 1.102 121.392 120.300 -0.017 0.000 2.446 153 Y HA 0.610 5.161 4.550 0.001 0.000 0.345 153 Y C -0.123 175.962 175.900 0.307 0.000 0.984 153 Y CA -0.518 57.644 58.100 0.104 0.000 1.058 153 Y CB 2.601 41.111 38.460 0.083 0.000 1.220 153 Y HN 0.552 nan 8.280 nan 0.000 0.455 154 T N 4.441 119.256 114.554 0.436 0.000 2.856 154 T HA 0.583 4.933 4.350 0.000 0.000 0.283 154 T C -1.563 173.132 174.700 -0.008 0.000 1.008 154 T CA -0.576 61.660 62.100 0.227 0.000 0.997 154 T CB 1.285 70.136 68.868 -0.028 0.000 0.992 154 T HN 0.399 nan 8.240 nan 0.000 0.454 155 L N 2.921 123.911 121.223 -0.388 0.000 2.365 155 L HA 0.662 5.002 4.340 0.000 0.000 0.273 155 L C -1.944 174.766 176.870 -0.266 0.000 1.000 155 L CA -0.699 53.798 54.840 -0.573 0.000 0.819 155 L CB 1.171 42.378 42.059 -1.420 0.000 1.284 155 L HN 0.569 nan 8.230 nan 0.000 0.418 156 Y N 5.193 125.555 120.300 0.103 0.000 2.335 156 Y HA 0.614 5.165 4.550 0.000 0.000 0.338 156 Y C -0.865 175.208 175.900 0.289 0.000 0.977 156 Y CA -0.348 57.882 58.100 0.216 0.000 1.114 156 Y CB 1.427 40.052 38.460 0.275 0.000 1.182 156 Y HN 0.569 nan 8.280 nan 0.000 0.463 157 Y N 0.808 121.291 120.300 0.306 0.000 2.504 157 Y HA 0.775 5.325 4.550 0.000 0.000 0.344 157 Y C -1.632 174.427 175.900 0.264 0.000 1.023 157 Y CA -2.426 55.740 58.100 0.110 0.000 1.020 157 Y CB 0.982 39.601 38.460 0.266 0.000 1.282 157 Y HN 0.583 nan 8.280 nan 0.000 0.454 158 W N 2.243 123.601 121.300 0.096 0.000 3.118 158 W HA 0.739 5.400 4.660 0.000 0.000 0.328 158 W C -0.414 175.946 176.519 -0.265 0.000 1.239 158 W CA -1.323 55.976 57.345 -0.077 0.000 1.176 158 W CB 1.487 30.871 29.460 -0.126 0.000 1.433 158 W HN 0.639 nan 8.180 nan 0.000 0.562 159 K N 0.164 120.424 120.400 -0.233 0.000 2.015 159 K HA 0.172 4.492 4.320 0.000 0.000 0.215 159 K C 0.839 177.319 176.600 -0.200 0.000 1.027 159 K CA 1.552 57.472 56.287 -0.612 0.000 0.960 159 K CB -0.169 32.012 32.500 -0.532 0.000 0.798 159 K HN 0.630 nan 8.250 nan 0.000 0.447 160 S N -2.358 113.292 115.700 -0.083 0.000 1.409 160 S HA -0.085 4.385 4.470 0.000 0.000 0.128 160 S C 0.852 175.423 174.600 -0.048 0.000 0.536 160 S CA 0.517 58.705 58.200 -0.019 0.000 1.628 160 S CB -0.817 62.353 63.200 -0.050 0.000 0.870 160 S HN 0.354 nan 8.310 nan 0.000 0.292 161 S N 0.889 116.544 115.700 -0.075 0.000 2.556 161 S HA 0.387 4.857 4.470 0.000 0.000 0.216 161 S C 0.637 175.205 174.600 -0.053 0.000 0.970 161 S CA 0.803 58.968 58.200 -0.058 0.000 0.912 161 S CB 0.223 63.390 63.200 -0.055 0.000 0.790 161 S HN 0.455 nan 8.310 nan 0.000 0.504 162 S N 1.167 116.831 115.700 -0.060 0.000 2.614 162 S HA 0.460 4.930 4.470 0.000 0.000 0.265 162 S C 0.122 174.694 174.600 -0.047 0.000 1.303 162 S CA -0.139 58.036 58.200 -0.041 0.000 1.000 162 S CB 0.706 63.892 63.200 -0.024 0.000 0.935 162 S HN 0.538 nan 8.310 nan 0.000 0.551 163 S N 1.497 117.171 115.700 -0.043 0.000 2.327 163 S HA 0.596 5.067 4.470 0.000 0.000 0.203 163 S C 0.481 175.043 174.600 -0.063 0.000 1.326 163 S CA -0.247 57.917 58.200 -0.060 0.000 1.248 163 S CB 0.482 63.654 63.200 -0.046 0.000 1.199 163 S HN 1.118 nan 8.310 nan 0.000 0.422 164 G N 1.412 110.165 108.800 -0.077 0.000 3.845 164 G HA2 0.101 4.061 3.960 0.000 0.000 0.198 164 G HA3 0.101 4.061 3.960 0.000 0.000 0.198 164 G C -0.221 174.637 174.900 -0.069 0.000 0.890 164 G CA 0.020 45.075 45.100 -0.075 0.000 0.885 164 G HN 0.948 nan 8.290 nan 0.000 0.407 165 K N 0.828 121.213 120.400 -0.025 0.000 6.806 165 K HA -0.144 4.177 4.320 0.000 0.000 0.764 165 K C -0.953 175.632 176.600 -0.024 0.000 2.469 165 K CA 0.997 57.312 56.287 0.046 0.000 1.793 165 K CB -1.028 31.516 32.500 0.073 0.000 2.301 165 K HN 0.478 nan 8.250 nan 0.000 0.246 166 K N 2.009 122.262 120.400 -0.245 0.000 2.132 166 K HA 0.519 4.840 4.320 0.000 0.000 0.241 166 K C 0.174 176.584 176.600 -0.318 0.000 1.000 166 K CA -0.284 55.787 56.287 -0.359 0.000 0.911 166 K CB 1.678 33.820 32.500 -0.596 0.000 1.093 166 K HN 0.808 nan 8.250 nan 0.000 0.460 167 T N -2.584 111.920 114.554 -0.083 0.000 2.906 167 T HA 0.739 5.090 4.350 0.000 0.000 0.295 167 T C -1.084 173.722 174.700 0.176 0.000 1.061 167 T CA -0.835 61.274 62.100 0.015 0.000 1.000 167 T CB 1.866 70.663 68.868 -0.119 0.000 1.103 167 T HN 0.672 nan 8.240 nan 0.000 0.486 168 A N 2.075 124.983 122.820 0.147 0.000 2.479 168 A HA 0.922 5.242 4.320 0.000 0.000 0.296 168 A C -0.995 176.737 177.584 0.246 0.000 1.121 168 A CA -1.038 51.115 52.037 0.194 0.000 0.743 168 A CB 1.590 20.693 19.000 0.172 0.000 1.323 168 A HN 0.905 nan 8.150 nan 0.000 0.415 169 K N -0.151 120.447 120.400 0.330 0.000 2.502 169 K HA 0.715 5.035 4.320 0.000 0.000 0.257 169 K C -1.317 175.384 176.600 0.168 0.000 0.938 169 K CA -0.518 55.966 56.287 0.327 0.000 0.819 169 K CB 2.469 35.053 32.500 0.140 0.000 1.333 169 K HN 0.707 nan 8.250 nan 0.000 0.434 170 T N -0.039 114.503 114.554 -0.021 0.000 2.900 170 T HA 0.282 4.632 4.350 0.000 0.000 0.303 170 T C -0.373 174.249 174.700 -0.131 0.000 1.142 170 T CA -0.622 61.348 62.100 -0.217 0.000 1.007 170 T CB 1.068 69.546 68.868 -0.650 0.000 1.156 170 T HN 0.492 nan 8.240 nan 0.000 0.490 171 N N 1.434 120.075 118.700 -0.099 0.000 2.336 171 N HA 0.129 4.869 4.740 0.000 0.000 0.189 171 N C 0.918 176.402 175.510 -0.043 0.000 1.113 171 N CA 0.486 53.504 53.050 -0.054 0.000 0.858 171 N CB 0.436 38.903 38.487 -0.033 0.000 0.970 171 N HN 0.854 nan 8.380 nan 0.000 0.471 172 T N -2.617 111.887 114.554 -0.084 0.000 2.619 172 T HA 0.342 4.692 4.350 0.000 0.000 0.244 172 T C 0.303 174.974 174.700 -0.048 0.000 0.893 172 T CA -0.468 61.599 62.100 -0.054 0.000 1.093 172 T CB 0.566 69.381 68.868 -0.087 0.000 1.567 172 T HN -0.252 nan 8.240 nan 0.000 0.549 173 N N 0.416 119.054 118.700 -0.104 0.000 2.282 173 N HA 0.380 5.120 4.740 0.000 0.000 0.240 173 N C -1.042 174.299 175.510 -0.282 0.000 1.182 173 N CA -0.233 52.700 53.050 -0.195 0.000 0.874 173 N CB 0.596 38.993 38.487 -0.151 0.000 1.126 173 N HN 0.557 nan 8.380 nan 0.000 0.516 174 E N -0.335 119.654 120.200 -0.352 0.000 2.314 174 E HA 0.397 4.747 4.350 0.000 0.000 0.272 174 E C -1.241 175.101 176.600 -0.430 0.000 0.884 174 E CA -0.611 55.616 56.400 -0.289 0.000 0.753 174 E CB 1.768 31.378 29.700 -0.151 0.000 1.213 174 E HN -0.030 nan 8.360 nan 0.000 0.432 175 F N 1.917 121.792 119.950 -0.127 0.000 2.522 175 F HA 0.519 5.046 4.527 0.001 0.000 0.324 175 F C -0.216 175.478 175.800 -0.177 0.000 1.077 175 F CA -0.874 57.039 58.000 -0.144 0.000 0.944 175 F CB 1.293 40.181 39.000 -0.187 0.000 1.175 175 F HN 0.176 nan 8.300 nan 0.000 0.468 176 L N 5.055 126.293 121.223 0.025 0.000 2.454 176 L HA 0.515 4.856 4.340 0.000 0.000 0.258 176 L C -0.712 176.103 176.870 -0.091 0.000 1.025 176 L CA -0.391 54.414 54.840 -0.058 0.000 0.901 176 L CB 0.538 42.568 42.059 -0.048 0.000 1.210 176 L HN 0.572 nan 8.230 nan 0.000 0.457 177 I N -1.393 119.059 120.570 -0.196 0.000 2.793 177 I HA 0.536 4.706 4.170 0.000 0.000 0.313 177 I C -0.646 175.343 176.117 -0.214 0.000 0.998 177 I CA -0.759 60.384 61.300 -0.261 0.000 1.140 177 I CB 1.482 39.125 38.000 -0.595 0.000 1.327 177 I HN 0.251 nan 8.210 nan 0.000 0.491 178 D N 3.990 124.305 120.400 -0.142 0.000 2.274 178 D HA 0.444 5.085 4.640 0.000 0.000 0.239 178 D C -0.199 176.035 176.300 -0.110 0.000 1.104 178 D CA 0.041 53.990 54.000 -0.085 0.000 0.840 178 D CB 2.143 42.938 40.800 -0.008 0.000 1.100 178 D HN 0.547 nan 8.370 nan 0.000 0.477 179 V N -0.484 119.339 119.914 -0.150 0.000 3.046 179 V HA 0.533 4.654 4.120 0.000 0.000 0.316 179 V C -0.368 175.737 176.094 0.018 0.000 1.104 179 V CA -1.036 61.142 62.300 -0.204 0.000 1.006 179 V CB 2.426 33.894 31.823 -0.593 0.000 1.058 179 V HN 0.143 nan 8.190 nan 0.000 0.440 180 D N 2.048 122.574 120.400 0.211 0.000 2.317 180 D HA 0.250 4.891 4.640 0.000 0.000 0.252 180 D C 0.066 176.465 176.300 0.165 0.000 1.174 180 D CA 0.065 54.182 54.000 0.195 0.000 0.866 180 D CB 1.395 42.329 40.800 0.224 0.000 1.127 180 D HN 0.739 nan 8.370 nan 0.000 0.467 181 K N 1.124 121.580 120.400 0.093 0.000 2.569 181 K HA 0.076 4.396 4.320 0.000 0.000 0.280 181 K C 1.261 177.909 176.600 0.080 0.000 0.984 181 K CA 1.077 57.407 56.287 0.071 0.000 1.064 181 K CB 0.194 32.722 32.500 0.047 0.000 0.866 181 K HN 0.605 nan 8.250 nan 0.000 0.492 182 G N 2.921 111.764 108.800 0.072 0.000 4.526 182 G HA2 -0.315 3.645 3.960 0.000 0.000 0.217 182 G HA3 -0.315 3.645 3.960 0.000 0.000 0.217 182 G C -0.589 174.355 174.900 0.073 0.000 1.428 182 G CA 0.182 45.318 45.100 0.061 0.000 0.928 182 G HN 0.766 nan 8.290 nan 0.000 0.639 183 E N 1.901 122.150 120.200 0.082 0.000 2.565 183 E HA 0.095 4.446 4.350 0.000 0.000 0.268 183 E C -0.346 176.306 176.600 0.087 0.000 1.000 183 E CA 0.415 56.840 56.400 0.042 0.000 0.964 183 E CB 0.213 29.901 29.700 -0.019 0.000 0.955 183 E HN 0.379 nan 8.360 nan 0.000 0.459 184 N N 1.233 119.916 118.700 -0.029 0.000 2.419 184 N HA 0.224 4.964 4.740 0.000 0.000 0.277 184 N C -1.265 174.142 175.510 -0.172 0.000 1.006 184 N CA -0.241 52.792 53.050 -0.028 0.000 0.923 184 N CB 0.552 39.004 38.487 -0.058 0.000 1.140 184 N HN 0.295 nan 8.380 nan 0.000 0.488 185 Y N 0.107 120.198 120.300 -0.347 0.000 2.534 185 Y HA 0.499 5.049 4.550 0.000 0.000 0.329 185 Y C 0.361 175.574 175.900 -1.144 0.000 1.154 185 Y CA -0.611 57.114 58.100 -0.625 0.000 1.192 185 Y CB 1.316 39.459 38.460 -0.529 0.000 1.275 185 Y HN 0.304 nan 8.280 nan 0.000 0.491 186 c N 2.173 119.970 118.600 -1.338 0.000 2.563 186 c HA 0.736 5.306 4.570 0.000 0.000 0.314 186 c C -1.144 171.875 174.090 -1.785 0.000 1.199 186 c CA -1.083 54.311 56.329 -1.558 0.000 1.564 186 c CB -0.128 41.480 42.510 -1.504 0.000 2.173 186 c HN 0.575 nan 8.230 nan 0.000 0.485 187 F N 1.011 120.607 119.950 -0.591 0.000 2.603 187 F HA 0.757 5.284 4.527 0.000 0.000 0.317 187 F C 0.250 175.957 175.800 -0.155 0.000 1.066 187 F CA -0.736 57.051 58.000 -0.355 0.000 0.941 187 F CB 1.575 40.436 39.000 -0.231 0.000 1.291 187 F HN 0.430 nan 8.300 nan 0.000 0.472 188 S N 1.112 116.930 115.700 0.196 0.000 2.562 188 S HA 0.703 5.174 4.470 0.000 0.000 0.274 188 S C -1.444 173.287 174.600 0.217 0.000 1.160 188 S CA -0.675 57.667 58.200 0.238 0.000 0.933 188 S CB 1.082 64.488 63.200 0.344 0.000 1.100 188 S HN 0.843 nan 8.310 nan 0.000 0.468 189 V N 2.437 122.453 119.914 0.171 0.000 2.881 189 V HA 0.802 4.923 4.120 0.000 0.000 0.316 189 V C -0.712 175.515 176.094 0.222 0.000 1.070 189 V CA -0.545 61.850 62.300 0.158 0.000 0.976 189 V CB 1.764 33.677 31.823 0.150 0.000 1.038 189 V HN 0.878 nan 8.190 nan 0.000 0.446 190 Q N 1.138 121.091 119.800 0.254 0.000 2.315 190 Q HA 0.738 5.079 4.340 0.000 0.000 0.273 190 Q C -0.722 175.423 176.000 0.242 0.000 1.053 190 Q CA -0.682 55.258 55.803 0.229 0.000 0.817 190 Q CB 2.362 31.206 28.738 0.177 0.000 1.326 190 Q HN 1.273 nan 8.270 nan 0.000 0.423 191 A N 2.065 124.972 122.820 0.144 0.000 2.354 191 A HA 0.714 5.034 4.320 0.000 0.000 0.269 191 A C -0.754 176.721 177.584 -0.181 0.000 1.109 191 A CA -0.194 51.757 52.037 -0.143 0.000 0.800 191 A CB 0.713 19.623 19.000 -0.150 0.000 1.045 191 A HN 0.435 nan 8.150 nan 0.000 0.489 192 V N 2.954 122.693 119.914 -0.293 0.000 2.932 192 V HA 0.348 4.468 4.120 0.000 0.000 0.307 192 V C -1.109 174.815 176.094 -0.284 0.000 1.147 192 V CA -0.509 61.660 62.300 -0.218 0.000 0.951 192 V CB 2.062 33.817 31.823 -0.113 0.000 1.031 192 V HN 0.709 nan 8.190 nan 0.000 0.426 193 I N 4.837 125.251 120.570 -0.261 0.000 2.502 193 I HA 0.321 4.492 4.170 0.000 0.000 0.276 193 I C -1.798 174.240 176.117 -0.131 0.000 1.057 193 I CA -2.330 58.816 61.300 -0.257 0.000 1.163 193 I CB 1.218 39.006 38.000 -0.353 0.000 1.288 193 I HN 0.386 nan 8.210 nan 0.000 0.479 194 P HA -0.170 nan 4.420 nan 0.000 0.216 194 P C 1.564 178.849 177.300 -0.025 0.000 1.150 194 P CA 1.347 64.420 63.100 -0.045 0.000 0.843 194 P CB 0.212 31.894 31.700 -0.030 0.000 0.787 195 S N -1.801 113.892 115.700 -0.012 0.000 2.653 195 S HA -0.008 4.463 4.470 0.000 0.000 0.233 195 S C 0.846 175.450 174.600 0.008 0.000 0.970 195 S CA 0.139 58.346 58.200 0.011 0.000 0.947 195 S CB -0.743 62.481 63.200 0.041 0.000 0.771 195 S HN 0.049 nan 8.310 nan 0.000 0.538 196 R N -0.579 119.911 120.500 -0.016 0.000 2.643 196 R HA 0.454 4.794 4.340 0.000 0.000 0.272 196 R C 0.520 176.813 176.300 -0.013 0.000 0.995 196 R CA -0.302 55.788 56.100 -0.017 0.000 1.032 196 R CB 1.058 31.330 30.300 -0.046 0.000 1.126 196 R HN 0.112 nan 8.270 nan 0.000 0.505 197 T N 0.273 114.823 114.554 -0.005 0.000 3.046 197 T HA 0.070 4.420 4.350 0.000 0.000 0.242 197 T C 0.425 175.124 174.700 -0.001 0.000 1.018 197 T CA 0.360 62.459 62.100 -0.001 0.000 1.131 197 T CB 0.495 69.366 68.868 0.005 0.000 0.904 197 T HN 0.475 nan 8.240 nan 0.000 0.459 198 V N 0.298 120.210 119.914 -0.002 0.000 2.769 198 V HA 0.626 4.747 4.120 0.000 0.000 0.312 198 V C 0.222 176.309 176.094 -0.010 0.000 1.058 198 V CA -1.240 61.061 62.300 0.001 0.000 0.952 198 V CB 1.428 33.258 31.823 0.012 0.000 1.019 198 V HN 0.328 nan 8.190 nan 0.000 0.445 199 N N 1.661 120.355 118.700 -0.009 0.000 2.708 199 N HA -0.210 4.530 4.740 0.000 0.000 0.249 199 N C 1.326 176.803 175.510 -0.055 0.000 1.097 199 N CA 1.316 54.352 53.050 -0.023 0.000 0.710 199 N CB -0.340 38.137 38.487 -0.017 0.000 1.032 199 N HN 1.042 nan 8.380 nan 0.000 0.551 200 R N -0.770 119.699 120.500 -0.050 0.000 2.307 200 R HA 0.041 4.381 4.340 0.000 0.000 0.199 200 R C -0.078 176.165 176.300 -0.096 0.000 1.000 200 R CA 0.636 56.688 56.100 -0.079 0.000 1.023 200 R CB 0.171 30.438 30.300 -0.056 0.000 0.908 200 R HN 0.149 nan 8.270 nan 0.000 0.473 201 K N 1.311 121.673 120.400 -0.064 0.000 2.426 201 K HA 0.228 4.549 4.320 0.000 0.000 0.251 201 K C -0.602 175.977 176.600 -0.035 0.000 0.941 201 K CA -0.630 55.626 56.287 -0.050 0.000 0.808 201 K CB 2.268 34.767 32.500 -0.001 0.000 1.265 201 K HN 0.101 nan 8.250 nan 0.000 0.432 202 S N 0.263 115.947 115.700 -0.027 0.000 2.641 202 S HA 0.146 4.616 4.470 0.000 0.000 0.261 202 S C 0.470 175.093 174.600 0.038 0.000 1.257 202 S CA -0.408 57.791 58.200 -0.001 0.000 0.983 202 S CB 1.190 64.400 63.200 0.018 0.000 0.990 202 S HN 0.569 nan 8.310 nan 0.000 0.572 203 T N 0.001 114.582 114.554 0.045 0.000 2.849 203 T HA 0.282 4.632 4.350 0.000 0.000 0.284 203 T C -0.664 174.089 174.700 0.089 0.000 1.004 203 T CA -0.489 61.645 62.100 0.057 0.000 1.021 203 T CB -0.430 68.465 68.868 0.045 0.000 1.013 203 T HN 0.714 nan 8.240 nan 0.000 0.527 204 D N 1.756 122.218 120.400 0.103 0.000 2.339 204 D HA 0.370 5.011 4.640 0.000 0.000 0.245 204 D C 0.286 176.661 176.300 0.126 0.000 1.115 204 D CA -0.288 53.797 54.000 0.143 0.000 0.917 204 D CB 0.652 41.547 40.800 0.159 0.000 1.192 204 D HN 0.573 nan 8.370 nan 0.000 0.428 205 S N 0.906 116.692 115.700 0.143 0.000 2.614 205 S HA 0.404 4.874 4.470 0.000 0.000 0.265 205 S C -2.432 172.239 174.600 0.119 0.000 1.303 205 S CA -1.346 56.925 58.200 0.120 0.000 1.000 205 S CB 0.591 63.862 63.200 0.119 0.000 0.935 205 S HN 0.129 nan 8.310 nan 0.000 0.551 206 P HA 0.169 nan 4.420 nan 0.000 0.267 206 P C -0.734 176.640 177.300 0.122 0.000 1.200 206 P CA -0.398 62.761 63.100 0.098 0.000 0.772 206 P CB 0.274 32.021 31.700 0.078 0.000 0.855 207 V N 3.843 123.835 119.914 0.131 0.000 2.686 207 V HA 0.114 4.234 4.120 0.000 0.000 0.295 207 V C 0.634 176.798 176.094 0.116 0.000 1.055 207 V CA 0.422 62.804 62.300 0.136 0.000 1.050 207 V CB 0.299 32.232 31.823 0.182 0.000 0.984 207 V HN 0.515 nan 8.190 nan 0.000 0.482 208 E N 2.664 122.933 120.200 0.116 0.000 2.272 208 E HA 0.544 4.894 4.350 0.000 0.000 0.269 208 E C -1.413 175.213 176.600 0.044 0.000 0.877 208 E CA -0.359 56.162 56.400 0.202 0.000 0.755 208 E CB 2.162 32.111 29.700 0.415 0.000 1.192 208 E HN 0.665 nan 8.360 nan 0.000 0.422 209 c N 1.952 120.576 118.600 0.040 0.000 2.889 209 c HA 0.554 5.124 4.570 0.000 0.000 0.307 209 c C 0.126 174.193 174.090 -0.037 0.000 1.251 209 c CA -0.962 55.230 56.329 -0.229 0.000 1.593 209 c CB 1.036 43.431 42.510 -0.192 0.000 2.104 209 c HN 0.710 nan 8.230 nan 0.000 0.476 210 M N 2.323 121.781 119.600 -0.237 0.000 2.146 210 M HA 0.571 5.051 4.480 0.000 0.000 0.357 210 M C 0.340 176.669 176.300 0.049 0.000 1.261 210 M CA 0.302 55.614 55.300 0.021 0.000 1.106 210 M CB 0.186 32.745 32.600 -0.069 0.000 1.612 210 M HN 0.860 nan 8.290 nan 0.000 0.470 211 G N 0.000 108.870 108.800 0.117 0.000 5.446 211 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 211 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 211 G CA 0.000 45.141 45.100 0.068 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925