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 2vwe_1_L DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGTE LVKPGASVKL ScKASGYTFT GFWIHWVKQR PGQGLEWIGH DATA SEQUENCE IPGNGGTNYN EKFKRMATLT VDKSSSTAYM QLTSEDSAVY YcARSYSNYM DATA SEQUENCE DYWGQGTSVT VSSAKTTAPS VYPLVPVCGG TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLTWNSGSLS SGVHTFPALL QSGLYTLSSS VTVTSNTWPS QTITcNVAHP DATA SEQUENCE ASSTKVDKKI EP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.944 176.000 -0.094 0.000 1.003 1 Q CA 0.000 55.763 55.803 -0.067 0.000 1.022 1 Q CB 0.000 28.714 28.738 -0.040 0.000 1.108 2 V N 3.268 123.073 119.914 -0.182 0.000 2.406 2 V HA 0.462 4.576 4.120 -0.009 0.000 0.272 2 V C -0.847 175.058 176.094 -0.315 0.000 1.043 2 V CA 0.420 62.567 62.300 -0.254 0.000 0.915 2 V CB 1.019 32.572 31.823 -0.451 0.000 0.988 2 V HN 0.277 nan 8.190 nan 0.000 0.466 3 Q N 5.720 125.434 119.800 -0.144 0.000 2.575 3 Q HA 0.644 4.979 4.340 -0.009 0.000 0.290 3 Q C -2.103 173.897 176.000 -0.000 0.000 0.963 3 Q CA -1.081 54.670 55.803 -0.087 0.000 0.783 3 Q CB 2.259 30.964 28.738 -0.055 0.000 1.467 3 Q HN 0.602 nan 8.270 nan 0.000 0.402 4 L N 0.898 122.132 121.223 0.018 0.000 2.346 4 L HA 0.551 4.886 4.340 -0.009 0.000 0.274 4 L C -0.642 176.229 176.870 0.002 0.000 1.007 4 L CA -0.673 54.178 54.840 0.019 0.000 0.818 4 L CB 2.265 44.339 42.059 0.025 0.000 1.284 4 L HN 0.656 nan 8.230 nan 0.000 0.424 5 Q N 2.640 122.424 119.800 -0.027 0.000 2.322 5 Q HA 0.448 4.782 4.340 -0.009 0.000 0.265 5 Q C -1.496 174.493 176.000 -0.018 0.000 0.985 5 Q CA -0.565 55.226 55.803 -0.020 0.000 0.849 5 Q CB 1.781 30.498 28.738 -0.035 0.000 1.274 5 Q HN 0.563 nan 8.270 nan 0.000 0.449 6 Q N 4.105 123.911 119.800 0.010 0.000 2.323 6 Q HA 0.422 4.757 4.340 -0.009 0.000 0.271 6 Q C -2.477 173.544 176.000 0.035 0.000 1.048 6 Q CA -2.151 53.670 55.803 0.029 0.000 0.792 6 Q CB 2.541 31.303 28.738 0.040 0.000 1.280 6 Q HN 0.513 nan 8.270 nan 0.000 0.441 7 P HA -0.038 nan 4.420 nan 0.000 0.265 7 P C 0.511 177.830 177.300 0.031 0.000 1.222 7 P CA 0.363 63.483 63.100 0.033 0.000 0.767 7 P CB 0.936 32.660 31.700 0.040 0.000 0.801 8 G N 3.436 112.247 108.800 0.018 0.000 2.446 8 G HA2 -0.163 3.791 3.960 -0.009 0.000 0.217 8 G HA3 -0.163 3.791 3.960 -0.009 0.000 0.217 8 G C 0.618 175.521 174.900 0.006 0.000 1.168 8 G CA 0.860 45.966 45.100 0.010 0.000 0.771 8 G HN 0.606 nan 8.290 nan 0.000 0.551 9 T N -0.478 114.079 114.554 0.004 0.000 2.895 9 T HA 0.570 4.914 4.350 -0.009 0.000 0.283 9 T C -1.430 173.276 174.700 0.011 0.000 1.014 9 T CA -0.542 61.557 62.100 -0.001 0.000 1.037 9 T CB 1.851 70.708 68.868 -0.018 0.000 1.006 9 T HN 0.122 nan 8.240 nan 0.000 0.468 10 E N 2.713 122.923 120.200 0.017 0.000 2.307 10 E HA 0.529 4.873 4.350 -0.009 0.000 0.280 10 E C -2.035 174.580 176.600 0.025 0.000 0.900 10 E CA -0.579 55.838 56.400 0.027 0.000 0.790 10 E CB 1.335 31.065 29.700 0.050 0.000 1.261 10 E HN 0.524 nan 8.360 nan 0.000 0.405 11 L N 5.702 126.935 121.223 0.016 0.000 2.341 11 L HA 0.840 5.174 4.340 -0.009 0.000 0.278 11 L C -1.290 175.604 176.870 0.040 0.000 1.005 11 L CA -0.681 54.172 54.840 0.022 0.000 0.818 11 L CB 1.481 43.538 42.059 -0.003 0.000 1.259 11 L HN 0.451 nan 8.230 nan 0.000 0.418 12 V N 1.193 121.141 119.914 0.058 0.000 3.182 12 V HA 0.673 4.787 4.120 -0.009 0.000 0.308 12 V C -0.813 175.326 176.094 0.075 0.000 1.240 12 V CA -1.168 61.166 62.300 0.056 0.000 1.063 12 V CB 1.896 33.743 31.823 0.040 0.000 1.076 12 V HN 0.688 nan 8.190 nan 0.000 0.446 13 K N 0.765 121.202 120.400 0.060 0.000 2.156 13 K HA 0.603 4.918 4.320 -0.009 0.000 0.250 13 K C -2.849 173.780 176.600 0.049 0.000 0.955 13 K CA -1.919 54.406 56.287 0.062 0.000 0.855 13 K CB 1.675 34.206 32.500 0.052 0.000 1.101 13 K HN 0.471 nan 8.250 nan 0.000 0.434 14 P HA -0.079 nan 4.420 nan 0.000 0.261 14 P C 0.554 177.869 177.300 0.025 0.000 1.183 14 P CA 1.073 64.195 63.100 0.038 0.000 0.761 14 P CB 0.424 32.144 31.700 0.035 0.000 0.785 15 G N 2.006 110.818 108.800 0.020 0.000 2.308 15 G HA2 -0.164 3.791 3.960 -0.009 0.000 0.221 15 G HA3 -0.164 3.791 3.960 -0.009 0.000 0.221 15 G C 0.480 175.382 174.900 0.004 0.000 1.032 15 G CA 0.010 45.116 45.100 0.010 0.000 0.623 15 G HN 0.834 nan 8.290 nan 0.000 0.506 16 A N 0.081 122.906 122.820 0.008 0.000 2.296 16 A HA 0.790 5.105 4.320 -0.009 0.000 0.264 16 A C 0.557 178.135 177.584 -0.009 0.000 1.097 16 A CA 1.077 53.115 52.037 0.001 0.000 0.811 16 A CB 0.665 19.670 19.000 0.008 0.000 1.072 16 A HN 1.172 nan 8.150 nan 0.000 0.495 17 S N -1.203 114.484 115.700 -0.021 0.000 2.536 17 S HA 0.615 5.080 4.470 -0.009 0.000 0.298 17 S C -0.711 173.862 174.600 -0.045 0.000 1.083 17 S CA -0.547 57.629 58.200 -0.041 0.000 0.995 17 S CB 1.703 64.872 63.200 -0.052 0.000 1.058 17 S HN 0.681 nan 8.310 nan 0.000 0.488 18 V N 2.015 121.889 119.914 -0.067 0.000 2.628 18 V HA 0.533 4.647 4.120 -0.009 0.000 0.306 18 V C -0.122 175.920 176.094 -0.086 0.000 1.045 18 V CA -0.908 61.354 62.300 -0.064 0.000 0.905 18 V CB 1.690 33.475 31.823 -0.063 0.000 0.997 18 V HN 0.831 nan 8.190 nan 0.000 0.436 19 K N 4.090 124.461 120.400 -0.049 0.000 2.356 19 K HA 0.500 4.815 4.320 -0.009 0.000 0.243 19 K C -0.705 175.933 176.600 0.064 0.000 1.072 19 K CA -0.443 55.827 56.287 -0.028 0.000 1.014 19 K CB 0.252 32.724 32.500 -0.048 0.000 1.523 19 K HN 0.634 nan 8.250 nan 0.000 0.455 20 L N 1.906 123.127 121.223 -0.003 0.000 2.456 20 L HA 0.111 4.445 4.340 -0.009 0.000 0.272 20 L C 0.206 177.223 176.870 0.245 0.000 1.189 20 L CA 0.025 54.917 54.840 0.088 0.000 0.846 20 L CB 1.147 43.221 42.059 0.024 0.000 1.111 20 L HN 0.479 nan 8.230 nan 0.000 0.475 21 S N 0.949 116.803 115.700 0.257 0.000 2.472 21 S HA 0.344 4.809 4.470 -0.009 0.000 0.303 21 S C -0.674 174.003 174.600 0.128 0.000 1.099 21 S CA -0.578 57.688 58.200 0.110 0.000 1.077 21 S CB 1.637 64.869 63.200 0.052 0.000 1.031 21 S HN 0.699 nan 8.310 nan 0.000 0.487 22 c N 4.811 123.406 118.600 -0.009 0.000 3.002 22 c HA 0.432 4.997 4.570 -0.009 0.000 0.248 22 c C 0.002 173.980 174.090 -0.186 0.000 1.153 22 c CA -0.855 55.418 56.329 -0.093 0.000 1.502 22 c CB -1.285 41.113 42.510 -0.187 0.000 1.805 22 c HN 0.941 nan 8.230 nan 0.000 0.450 23 K N 3.581 123.873 120.400 -0.179 0.000 2.338 23 K HA 0.508 4.823 4.320 -0.009 0.000 0.290 23 K C 0.252 176.729 176.600 -0.205 0.000 1.069 23 K CA 0.084 56.235 56.287 -0.227 0.000 0.941 23 K CB 0.502 32.909 32.500 -0.155 0.000 1.023 23 K HN 0.797 nan 8.250 nan 0.000 0.477 24 A N 3.410 126.029 122.820 -0.334 0.000 2.301 24 A HA 0.415 4.730 4.320 -0.009 0.000 0.298 24 A C -0.700 176.724 177.584 -0.267 0.000 1.185 24 A CA -0.490 51.406 52.037 -0.235 0.000 0.830 24 A CB 0.606 19.447 19.000 -0.265 0.000 1.112 24 A HN 0.744 nan 8.150 nan 0.000 0.508 25 S N 1.076 116.703 115.700 -0.121 0.000 2.572 25 S HA 0.720 5.184 4.470 -0.009 0.000 0.274 25 S C 0.220 174.812 174.600 -0.015 0.000 1.150 25 S CA 0.083 58.216 58.200 -0.111 0.000 0.944 25 S CB 1.220 64.366 63.200 -0.090 0.000 1.071 25 S HN 2.497 nan 8.310 nan 0.000 0.479 26 G N 0.863 109.651 108.800 -0.019 0.000 2.260 26 G HA2 -0.009 3.946 3.960 -0.009 0.000 0.179 26 G HA3 -0.009 3.946 3.960 -0.009 0.000 0.179 26 G C -0.404 174.578 174.900 0.138 0.000 1.002 26 G CA 0.346 45.474 45.100 0.045 0.000 0.677 26 G HN 1.940 nan 8.290 nan 0.000 0.486 27 Y N -1.026 119.258 120.300 -0.026 0.000 2.705 27 Y HA 0.747 5.292 4.550 -0.007 0.000 0.332 27 Y C -0.030 175.940 175.900 0.117 0.000 1.221 27 Y CA -0.878 57.236 58.100 0.024 0.000 1.059 27 Y CB 0.362 38.788 38.460 -0.057 0.000 1.298 27 Y HN 0.071 nan 8.280 nan 0.000 0.459 28 T N 3.589 118.285 114.554 0.236 0.000 2.775 28 T HA 0.036 4.380 4.350 -0.009 0.000 0.281 28 T C 0.546 175.346 174.700 0.167 0.000 0.908 28 T CA 0.043 62.243 62.100 0.167 0.000 1.123 28 T CB -0.478 68.527 68.868 0.228 0.000 0.879 28 T HN 0.611 nan 8.240 nan 0.000 0.547 29 F N 4.047 123.828 119.950 -0.282 0.000 2.126 29 F HA -0.150 4.371 4.527 -0.010 0.000 0.299 29 F C 2.372 178.195 175.800 0.039 0.000 1.096 29 F CA 1.764 59.589 58.000 -0.291 0.000 1.255 29 F CB -0.670 38.156 39.000 -0.291 0.000 0.997 29 F HN 0.541 nan 8.300 nan 0.000 0.479 30 T N -2.489 111.967 114.554 -0.163 0.000 3.317 30 T HA 0.280 4.624 4.350 -0.009 0.000 0.250 30 T C 1.494 176.054 174.700 -0.234 0.000 1.106 30 T CA 0.363 62.281 62.100 -0.303 0.000 0.986 30 T CB -0.625 68.141 68.868 -0.170 0.000 1.010 30 T HN 0.317 nan 8.240 nan 0.000 0.560 31 G N -0.063 108.684 108.800 -0.087 0.000 3.228 31 G HA2 0.483 4.437 3.960 -0.009 0.000 0.245 31 G HA3 0.483 4.437 3.960 -0.009 0.000 0.245 31 G C -0.322 174.285 174.900 -0.488 0.000 1.051 31 G CA -0.503 44.453 45.100 -0.240 0.000 0.809 31 G HN 0.473 nan 8.290 nan 0.000 0.531 32 F N -0.572 119.338 119.950 -0.067 0.000 2.569 32 F HA 0.476 4.997 4.527 -0.010 0.000 0.312 32 F C -0.368 175.391 175.800 -0.068 0.000 1.109 32 F CA -1.778 56.250 58.000 0.047 0.000 0.919 32 F CB 1.398 40.529 39.000 0.219 0.000 1.211 32 F HN -0.055 nan 8.300 nan 0.000 0.446 33 W N 4.523 125.890 121.300 0.111 0.000 2.216 33 W HA 0.258 4.911 4.660 -0.010 0.000 0.326 33 W C -0.535 176.028 176.519 0.073 0.000 1.319 33 W CA -0.273 57.069 57.345 -0.005 0.000 1.213 33 W CB 0.805 30.162 29.460 -0.171 0.000 1.171 33 W HN 0.115 nan 8.180 nan 0.000 0.557 34 I N 4.890 125.596 120.570 0.226 0.000 2.330 34 I HA 0.134 4.298 4.170 -0.009 0.000 0.286 34 I C 0.583 176.787 176.117 0.146 0.000 1.025 34 I CA -0.842 60.573 61.300 0.191 0.000 1.197 34 I CB -0.017 38.120 38.000 0.229 0.000 1.358 34 I HN 0.243 nan 8.210 nan 0.000 0.467 35 H N 4.615 123.739 119.070 0.089 0.000 2.488 35 H HA 0.308 4.859 4.556 -0.008 0.000 0.347 35 H C -1.206 174.044 175.328 -0.130 0.000 1.174 35 H CA -0.127 56.003 56.048 0.137 0.000 1.307 35 H CB 1.619 31.475 29.762 0.157 0.000 1.517 35 H HN 0.458 nan 8.280 nan 0.000 0.554 36 W N 0.930 122.238 121.300 0.013 0.000 2.781 36 W HA 0.406 5.062 4.660 -0.007 0.000 0.333 36 W C -1.103 175.394 176.519 -0.036 0.000 1.047 36 W CA -0.461 56.876 57.345 -0.015 0.000 1.236 36 W CB 1.423 30.831 29.460 -0.087 0.000 1.394 36 W HN 0.160 nan 8.180 nan 0.000 0.466 37 V N 3.094 123.212 119.914 0.341 0.000 2.540 37 V HA 0.449 4.563 4.120 -0.009 0.000 0.302 37 V C -0.204 176.122 176.094 0.387 0.000 1.035 37 V CA -1.585 60.930 62.300 0.358 0.000 0.873 37 V CB 1.617 33.726 31.823 0.475 0.000 0.992 37 V HN 0.419 nan 8.190 nan 0.000 0.428 38 K N 3.564 124.110 120.400 0.244 0.000 2.156 38 K HA 0.576 4.891 4.320 -0.009 0.000 0.271 38 K C -0.734 175.928 176.600 0.103 0.000 0.995 38 K CA -0.486 55.836 56.287 0.058 0.000 0.890 38 K CB 1.319 33.866 32.500 0.079 0.000 1.073 38 K HN 0.810 nan 8.250 nan 0.000 0.454 39 Q N 4.298 124.094 119.800 -0.007 0.000 2.269 39 Q HA 0.238 4.572 4.340 -0.009 0.000 0.263 39 Q C -1.233 174.760 176.000 -0.011 0.000 0.983 39 Q CA -0.734 55.117 55.803 0.079 0.000 0.777 39 Q CB 1.347 30.234 28.738 0.248 0.000 1.273 39 Q HN 0.604 nan 8.270 nan 0.000 0.440 40 R N 3.128 123.639 120.500 0.019 0.000 2.641 40 R HA 0.257 4.592 4.340 -0.009 0.000 0.269 40 R C -2.246 174.074 176.300 0.034 0.000 1.074 40 R CA -1.591 54.519 56.100 0.017 0.000 1.133 40 R CB 0.124 30.448 30.300 0.040 0.000 1.029 40 R HN 0.412 nan 8.270 nan 0.000 0.488 41 P HA -0.022 nan 4.420 nan 0.000 0.254 41 P C 0.108 177.435 177.300 0.045 0.000 1.186 41 P CA 0.997 64.123 63.100 0.043 0.000 0.868 41 P CB 0.187 31.917 31.700 0.050 0.000 0.856 42 G N 1.649 110.476 108.800 0.045 0.000 2.182 42 G HA2 -0.189 3.765 3.960 -0.009 0.000 0.248 42 G HA3 -0.189 3.765 3.960 -0.009 0.000 0.248 42 G C -0.105 174.819 174.900 0.040 0.000 1.042 42 G CA -0.431 44.693 45.100 0.039 0.000 0.775 42 G HN 0.466 nan 8.290 nan 0.000 0.501 43 Q N -0.981 118.847 119.800 0.047 0.000 2.587 43 Q HA 0.694 5.028 4.340 -0.009 0.000 0.293 43 Q C 0.754 176.789 176.000 0.059 0.000 1.083 43 Q CA -0.167 55.667 55.803 0.052 0.000 0.792 43 Q CB 1.242 30.015 28.738 0.057 0.000 1.484 43 Q HN 0.623 nan 8.270 nan 0.000 0.446 44 G N 0.178 109.018 108.800 0.066 0.000 2.606 44 G HA2 0.410 4.364 3.960 -0.009 0.000 0.252 44 G HA3 0.410 4.364 3.960 -0.009 0.000 0.252 44 G C -0.404 174.563 174.900 0.111 0.000 1.206 44 G CA -0.470 44.675 45.100 0.076 0.000 0.861 44 G HN 0.352 nan 8.290 nan 0.000 0.561 45 L N 0.784 122.081 121.223 0.123 0.000 2.319 45 L HA 0.254 4.589 4.340 -0.009 0.000 0.280 45 L C 0.380 177.389 176.870 0.232 0.000 1.099 45 L CA 0.092 55.042 54.840 0.185 0.000 0.828 45 L CB 0.788 42.961 42.059 0.190 0.000 1.150 45 L HN 0.509 nan 8.230 nan 0.000 0.442 46 E N 2.769 123.130 120.200 0.268 0.000 2.129 46 E HA 0.110 4.454 4.350 -0.009 0.000 0.268 46 E C -1.303 175.511 176.600 0.356 0.000 0.900 46 E CA -0.688 55.909 56.400 0.329 0.000 0.755 46 E CB 1.506 31.423 29.700 0.363 0.000 1.117 46 E HN 0.409 nan 8.360 nan 0.000 0.410 47 W N 5.159 126.584 121.300 0.208 0.000 2.368 47 W HA 0.171 4.825 4.660 -0.009 0.000 0.316 47 W C -0.029 176.553 176.519 0.105 0.000 1.375 47 W CA 0.022 57.471 57.345 0.175 0.000 1.261 47 W CB 0.343 29.909 29.460 0.177 0.000 1.298 47 W HN 0.625 nan 8.180 nan 0.000 0.539 48 I N 4.651 124.862 120.570 -0.598 0.000 2.556 48 I HA 0.412 4.577 4.170 -0.009 0.000 0.251 48 I C 1.395 176.918 176.117 -0.991 0.000 1.105 48 I CA 0.606 61.382 61.300 -0.874 0.000 1.436 48 I CB -0.580 36.950 38.000 -0.783 0.000 1.139 48 I HN 0.505 nan 8.210 nan 0.000 0.438 49 G N -0.242 107.710 108.800 -1.413 0.000 2.377 49 G HA2 0.421 4.375 3.960 -0.009 0.000 0.297 49 G HA3 0.421 4.375 3.960 -0.009 0.000 0.297 49 G C -1.847 172.678 174.900 -0.624 0.000 1.547 49 G CA -0.726 43.575 45.100 -1.333 0.000 0.833 49 G HN 0.379 nan 8.290 nan 0.000 0.583 50 H N -0.366 118.570 119.070 -0.223 0.000 2.621 50 H HA 0.889 5.440 4.556 -0.008 0.000 0.360 50 H C -0.257 175.073 175.328 0.004 0.000 1.163 50 H CA -0.892 55.128 56.048 -0.046 0.000 1.194 50 H CB 2.044 31.674 29.762 -0.219 0.000 1.649 50 H HN 0.751 nan 8.280 nan 0.000 0.532 51 I N 0.917 121.692 120.570 0.342 0.000 4.020 51 I HA 0.485 4.650 4.170 -0.009 0.000 0.256 51 I C -2.280 173.925 176.117 0.146 0.000 1.058 51 I CA -2.311 59.129 61.300 0.233 0.000 1.397 51 I CB 2.750 40.812 38.000 0.103 0.000 1.298 51 I HN 0.646 nan 8.210 nan 0.000 0.416 52 P HA 0.206 nan 4.420 nan 0.000 0.522 52 P C 0.581 177.691 177.300 -0.316 0.000 1.188 52 P CA 0.353 63.225 63.100 -0.381 0.000 2.341 52 P CB 1.490 32.675 31.700 -0.859 0.000 1.252 53 G N 2.375 110.951 108.800 -0.373 0.000 2.404 53 G HA2 -0.195 3.760 3.960 -0.009 0.000 0.214 53 G HA3 -0.195 3.760 3.960 -0.009 0.000 0.214 53 G C 1.225 176.011 174.900 -0.190 0.000 1.189 53 G CA 1.353 46.285 45.100 -0.280 0.000 0.789 53 G HN 0.385 nan 8.290 nan 0.000 0.533 54 N N -1.341 117.241 118.700 -0.196 0.000 2.397 54 N HA 0.259 4.994 4.740 -0.009 0.000 0.190 54 N C 1.461 176.927 175.510 -0.072 0.000 1.099 54 N CA 1.122 54.104 53.050 -0.113 0.000 0.876 54 N CB 0.043 38.472 38.487 -0.097 0.000 1.143 54 N HN 0.628 nan 8.380 nan 0.000 0.468 55 G N -1.045 107.705 108.800 -0.083 0.000 2.163 55 G HA2 -0.112 3.843 3.960 -0.009 0.000 0.213 55 G HA3 -0.112 3.843 3.960 -0.009 0.000 0.213 55 G C 0.291 175.186 174.900 -0.007 0.000 0.991 55 G CA -0.185 44.894 45.100 -0.035 0.000 0.653 55 G HN 0.708 nan 8.290 nan 0.000 0.518 56 G N -0.105 108.696 108.800 0.000 0.000 2.378 56 G HA2 0.563 4.518 3.960 -0.009 0.000 0.255 56 G HA3 0.563 4.518 3.960 -0.009 0.000 0.255 56 G C 0.003 174.951 174.900 0.079 0.000 1.270 56 G CA 1.066 46.201 45.100 0.060 0.000 0.876 56 G HN 0.839 nan 8.290 nan 0.000 0.521 57 T N 1.392 115.952 114.554 0.011 0.000 2.907 57 T HA 0.592 4.937 4.350 -0.009 0.000 0.292 57 T C -0.802 173.726 174.700 -0.286 0.000 1.043 57 T CA -0.929 61.074 62.100 -0.162 0.000 1.003 57 T CB 1.201 69.923 68.868 -0.244 0.000 1.084 57 T HN 0.436 nan 8.240 nan 0.000 0.483 58 N N 2.127 120.455 118.700 -0.620 0.000 2.336 58 N HA 0.407 5.142 4.740 -0.009 0.000 0.290 58 N C -1.856 173.278 175.510 -0.627 0.000 1.058 58 N CA -0.328 52.415 53.050 -0.511 0.000 0.865 58 N CB 1.755 39.962 38.487 -0.466 0.000 1.581 58 N HN 0.568 nan 8.380 nan 0.000 0.480 59 Y N -0.087 120.180 120.300 -0.055 0.000 2.509 59 Y HA 0.366 4.911 4.550 -0.009 0.000 0.341 59 Y C 0.839 176.801 175.900 0.104 0.000 1.038 59 Y CA -0.978 57.069 58.100 -0.089 0.000 1.089 59 Y CB 1.270 39.697 38.460 -0.054 0.000 1.241 59 Y HN 0.368 nan 8.280 nan 0.000 0.468 60 N N 1.315 120.181 118.700 0.277 0.000 2.508 60 N HA -0.037 4.697 4.740 -0.009 0.000 0.264 60 N C 0.909 176.630 175.510 0.352 0.000 1.216 60 N CA 0.266 53.590 53.050 0.457 0.000 0.943 60 N CB 1.304 40.143 38.487 0.588 0.000 1.113 60 N HN 0.851 nan 8.380 nan 0.000 0.447 61 E N 2.289 122.650 120.200 0.269 0.000 2.085 61 E HA -0.218 4.126 4.350 -0.009 0.000 0.194 61 E C 1.380 178.034 176.600 0.090 0.000 0.994 61 E CA 1.892 58.386 56.400 0.157 0.000 0.801 61 E CB 0.086 29.858 29.700 0.119 0.000 0.743 61 E HN 0.734 nan 8.360 nan 0.000 0.453 62 K N -1.056 119.375 120.400 0.052 0.000 2.296 62 K HA -0.036 4.279 4.320 -0.009 0.000 0.200 62 K C 0.443 176.872 176.600 -0.286 0.000 1.048 62 K CA 0.741 56.941 56.287 -0.144 0.000 0.966 62 K CB -0.155 32.194 32.500 -0.252 0.000 0.754 62 K HN 0.040 nan 8.250 nan 0.000 0.466 63 F N 2.248 122.229 119.950 0.052 0.000 2.954 63 F HA 0.294 4.816 4.527 -0.009 0.000 0.300 63 F C 1.538 177.312 175.800 -0.042 0.000 1.206 63 F CA -0.623 57.383 58.000 0.011 0.000 1.345 63 F CB 0.478 39.490 39.000 0.019 0.000 1.206 63 F HN -0.006 nan 8.300 nan 0.000 0.537 64 K N 0.911 121.340 120.400 0.050 0.000 2.217 64 K HA -0.036 4.278 4.320 -0.009 0.000 0.202 64 K C 1.900 178.443 176.600 -0.094 0.000 1.051 64 K CA 1.239 57.528 56.287 0.003 0.000 0.952 64 K CB 0.212 32.752 32.500 0.066 0.000 0.736 64 K HN 0.302 nan 8.250 nan 0.000 0.453 65 R N -0.815 119.631 120.500 -0.089 0.000 2.549 65 R HA 0.240 4.575 4.340 -0.009 0.000 0.361 65 R C 1.160 177.385 176.300 -0.125 0.000 0.969 65 R CA 0.050 56.076 56.100 -0.124 0.000 1.158 65 R CB 0.312 30.565 30.300 -0.078 0.000 1.456 65 R HN 0.296 nan 8.270 nan 0.000 0.540 66 M N -1.104 118.438 119.600 -0.096 0.000 2.279 66 M HA 0.497 4.972 4.480 -0.009 0.000 0.278 66 M C -0.667 175.594 176.300 -0.066 0.000 1.142 66 M CA 0.113 55.389 55.300 -0.038 0.000 1.119 66 M CB 1.284 33.916 32.600 0.053 0.000 1.741 66 M HN 0.026 nan 8.290 nan 0.000 0.601 67 A N 1.425 124.188 122.820 -0.095 0.000 2.290 67 A HA 0.685 4.999 4.320 -0.009 0.000 0.310 67 A C -0.674 176.740 177.584 -0.284 0.000 1.202 67 A CA -0.339 51.595 52.037 -0.171 0.000 0.837 67 A CB 0.459 19.386 19.000 -0.123 0.000 1.139 67 A HN 0.385 nan 8.150 nan 0.000 0.509 68 T N 3.409 117.848 114.554 -0.191 0.000 2.809 68 T HA 0.523 4.868 4.350 -0.009 0.000 0.284 68 T C -0.447 174.258 174.700 0.009 0.000 0.992 68 T CA -0.200 61.843 62.100 -0.096 0.000 0.957 68 T CB 0.698 69.492 68.868 -0.123 0.000 0.942 68 T HN 0.467 nan 8.240 nan 0.000 0.439 69 L N 4.004 125.349 121.223 0.203 0.000 2.295 69 L HA 0.684 5.019 4.340 -0.009 0.000 0.285 69 L C 0.541 177.460 176.870 0.081 0.000 1.035 69 L CA -0.670 54.189 54.840 0.032 0.000 0.806 69 L CB 1.363 43.392 42.059 -0.050 0.000 1.214 69 L HN 0.768 nan 8.230 nan 0.000 0.426 70 T N 0.049 114.668 114.554 0.110 0.000 2.896 70 T HA 0.790 5.135 4.350 -0.009 0.000 0.297 70 T C -0.477 174.396 174.700 0.287 0.000 1.108 70 T CA -0.816 61.381 62.100 0.161 0.000 1.004 70 T CB 2.135 71.069 68.868 0.110 0.000 1.159 70 T HN 0.365 nan 8.240 nan 0.000 0.499 71 V N -1.662 118.413 119.914 0.267 0.000 3.040 71 V HA 0.885 5.000 4.120 -0.009 0.000 0.312 71 V C -1.650 174.634 176.094 0.317 0.000 1.115 71 V CA -0.913 61.594 62.300 0.345 0.000 0.998 71 V CB 2.035 34.034 31.823 0.293 0.000 1.042 71 V HN 0.986 nan 8.190 nan 0.000 0.433 72 D N 1.068 121.675 120.400 0.345 0.000 2.549 72 D HA 0.442 5.076 4.640 -0.009 0.000 0.251 72 D C 0.574 176.999 176.300 0.208 0.000 1.153 72 D CA -0.504 53.642 54.000 0.243 0.000 0.861 72 D CB 2.353 43.314 40.800 0.267 0.000 1.207 72 D HN 0.632 nan 8.370 nan 0.000 0.543 73 K N 0.829 121.333 120.400 0.173 0.000 2.097 73 K HA -0.017 4.298 4.320 -0.009 0.000 0.205 73 K C 0.903 177.555 176.600 0.085 0.000 1.050 73 K CA 0.476 56.857 56.287 0.157 0.000 0.938 73 K CB 0.080 32.640 32.500 0.100 0.000 0.718 73 K HN 0.222 nan 8.250 nan 0.000 0.442 74 S N -0.190 115.544 115.700 0.057 0.000 2.584 74 S HA 0.082 4.546 4.470 -0.009 0.000 0.273 74 S C 0.757 175.356 174.600 -0.001 0.000 1.311 74 S CA 0.204 58.418 58.200 0.023 0.000 1.034 74 S CB 0.973 64.187 63.200 0.024 0.000 0.939 74 S HN 0.351 nan 8.310 nan 0.000 0.513 75 S N 2.831 118.511 115.700 -0.033 0.000 2.524 75 S HA -0.231 4.234 4.470 -0.009 0.000 0.249 75 S C 0.307 174.806 174.600 -0.168 0.000 1.261 75 S CA 1.702 59.861 58.200 -0.069 0.000 1.551 75 S CB -2.155 61.028 63.200 -0.027 0.000 1.976 75 S HN 1.936 nan 8.310 nan 0.000 0.639 76 S N 1.119 116.686 115.700 -0.222 0.000 3.477 76 S HA -0.086 4.379 4.470 -0.009 0.000 0.426 76 S C -0.238 173.877 174.600 -0.807 0.000 0.874 76 S CA 1.043 58.905 58.200 -0.563 0.000 1.341 76 S CB -1.574 61.326 63.200 -0.501 0.000 0.917 76 S HN 1.015 nan 8.310 nan 0.000 0.607 77 T N 1.427 115.585 114.554 -0.660 0.000 2.971 77 T HA 0.711 5.056 4.350 -0.009 0.000 0.304 77 T C -0.072 174.391 174.700 -0.394 0.000 1.038 77 T CA -0.048 61.712 62.100 -0.566 0.000 1.007 77 T CB 1.935 70.529 68.868 -0.457 0.000 1.055 77 T HN 0.767 nan 8.240 nan 0.000 0.451 78 A N 2.677 125.353 122.820 -0.240 0.000 2.312 78 A HA 0.861 5.175 4.320 -0.009 0.000 0.328 78 A C -1.424 176.140 177.584 -0.034 0.000 1.158 78 A CA -0.566 51.549 52.037 0.129 0.000 0.821 78 A CB 0.530 19.801 19.000 0.452 0.000 1.170 78 A HN 0.805 nan 8.150 nan 0.000 0.490 79 Y N -0.001 120.468 120.300 0.282 0.000 2.524 79 Y HA 0.648 5.193 4.550 -0.008 0.000 0.344 79 Y C 0.043 175.768 175.900 -0.291 0.000 1.012 79 Y CA -0.683 57.462 58.100 0.074 0.000 1.068 79 Y CB 2.410 40.876 38.460 0.010 0.000 1.249 79 Y HN 0.715 nan 8.280 nan 0.000 0.468 80 M N 2.920 122.269 119.600 -0.420 0.000 2.151 80 M HA 0.441 4.916 4.480 -0.009 0.000 0.290 80 M C -1.691 174.376 176.300 -0.388 0.000 0.965 80 M CA -0.639 54.208 55.300 -0.755 0.000 0.930 80 M CB 1.482 33.108 32.600 -1.624 0.000 1.560 80 M HN 0.729 nan 8.290 nan 0.000 0.438 81 Q N 4.483 124.118 119.800 -0.276 0.000 2.245 81 Q HA 0.868 5.202 4.340 -0.009 0.000 0.256 81 Q C -1.976 173.902 176.000 -0.204 0.000 0.942 81 Q CA -0.277 55.410 55.803 -0.194 0.000 0.896 81 Q CB 1.523 30.179 28.738 -0.136 0.000 1.272 81 Q HN 0.897 nan 8.270 nan 0.000 0.442 82 L N 2.131 123.361 121.223 0.011 0.000 2.781 82 L HA 0.394 4.729 4.340 -0.009 0.000 0.256 82 L C -0.850 176.046 176.870 0.042 0.000 0.930 82 L CA -0.636 54.225 54.840 0.034 0.000 0.967 82 L CB 2.254 44.336 42.059 0.038 0.000 1.551 82 L HN 0.912 nan 8.230 nan 0.000 0.445 83 T N -3.114 111.474 114.554 0.057 0.000 2.905 83 T HA 0.332 4.677 4.350 -0.009 0.000 0.283 83 T C 1.040 175.782 174.700 0.070 0.000 1.031 83 T CA 0.032 62.164 62.100 0.053 0.000 1.002 83 T CB 1.669 70.562 68.868 0.041 0.000 1.200 83 T HN 0.646 nan 8.240 nan 0.000 0.560 84 S N -0.461 115.275 115.700 0.060 0.000 2.442 84 S HA -0.110 4.354 4.470 -0.009 0.000 0.236 84 S C 1.425 176.069 174.600 0.073 0.000 1.007 84 S CA 0.929 59.169 58.200 0.067 0.000 0.965 84 S CB -0.789 62.442 63.200 0.051 0.000 0.773 84 S HN 0.783 nan 8.310 nan 0.000 0.504 85 E N 1.165 121.406 120.200 0.069 0.000 2.274 85 E HA -0.059 4.286 4.350 -0.009 0.000 0.194 85 E C 0.789 177.455 176.600 0.110 0.000 0.996 85 E CA 0.901 57.345 56.400 0.073 0.000 0.840 85 E CB -0.086 29.647 29.700 0.054 0.000 0.772 85 E HN 0.598 nan 8.360 nan 0.000 0.491 86 D N 0.463 120.945 120.400 0.138 0.000 2.340 86 D HA -0.029 4.606 4.640 -0.009 0.000 0.220 86 D C 0.327 176.771 176.300 0.240 0.000 1.039 86 D CA 0.277 54.411 54.000 0.224 0.000 0.866 86 D CB 0.268 41.200 40.800 0.219 0.000 0.913 86 D HN -0.102 nan 8.370 nan 0.000 0.523 87 S N 0.626 116.419 115.700 0.155 0.000 2.686 87 S HA 0.404 4.868 4.470 -0.009 0.000 0.324 87 S C -0.172 174.470 174.600 0.071 0.000 1.172 87 S CA -0.434 57.846 58.200 0.133 0.000 1.127 87 S CB -0.431 62.835 63.200 0.111 0.000 1.338 87 S HN 0.255 nan 8.310 nan 0.000 0.547 88 A N 4.023 126.851 122.820 0.014 0.000 2.588 88 A HA 0.706 5.020 4.320 -0.009 0.000 0.290 88 A C -0.989 176.401 177.584 -0.322 0.000 1.136 88 A CA -0.714 51.210 52.037 -0.188 0.000 0.681 88 A CB 1.164 19.977 19.000 -0.312 0.000 1.282 88 A HN 0.518 nan 8.150 nan 0.000 0.421 89 V N 1.130 120.849 119.914 -0.324 0.000 2.432 89 V HA 0.345 4.459 4.120 -0.009 0.000 0.271 89 V C -1.178 174.612 176.094 -0.508 0.000 1.046 89 V CA 0.111 62.212 62.300 -0.332 0.000 0.945 89 V CB -0.025 31.628 31.823 -0.283 0.000 0.992 89 V HN 0.625 nan 8.190 nan 0.000 0.471 90 Y N 4.487 124.683 120.300 -0.172 0.000 2.331 90 Y HA 0.600 5.145 4.550 -0.009 0.000 0.338 90 Y C -0.174 175.662 175.900 -0.106 0.000 0.992 90 Y CA -0.568 57.519 58.100 -0.023 0.000 1.121 90 Y CB 1.089 39.631 38.460 0.137 0.000 1.184 90 Y HN 0.528 nan 8.280 nan 0.000 0.469 91 Y N 1.611 122.101 120.300 0.318 0.000 2.453 91 Y HA 0.587 5.133 4.550 -0.007 0.000 0.326 91 Y C 0.166 176.028 175.900 -0.064 0.000 1.186 91 Y CA -1.325 56.892 58.100 0.195 0.000 1.200 91 Y CB 1.422 40.093 38.460 0.352 0.000 1.247 91 Y HN 0.684 nan 8.280 nan 0.000 0.482 92 c N 0.706 119.231 118.600 -0.126 0.000 2.396 92 c HA 1.007 5.572 4.570 -0.009 0.000 0.321 92 c C -0.471 173.420 174.090 -0.332 0.000 1.233 92 c CA -0.681 55.277 56.329 -0.619 0.000 1.440 92 c CB -0.093 41.691 42.510 -1.209 0.000 2.110 92 c HN 1.022 nan 8.230 nan 0.000 0.473 93 A N 3.935 126.508 122.820 -0.411 0.000 2.527 93 A HA 1.016 5.331 4.320 -0.009 0.000 0.293 93 A C -0.674 176.789 177.584 -0.201 0.000 1.117 93 A CA -0.922 50.831 52.037 -0.472 0.000 0.723 93 A CB 1.422 19.643 19.000 -1.297 0.000 1.313 93 A HN 1.224 nan 8.150 nan 0.000 0.411 94 R N 0.022 120.440 120.500 -0.137 0.000 2.534 94 R HA 0.729 5.064 4.340 -0.009 0.000 0.301 94 R C -0.419 175.943 176.300 0.104 0.000 0.961 94 R CA 0.107 56.256 56.100 0.082 0.000 0.871 94 R CB 1.678 32.006 30.300 0.047 0.000 1.170 94 R HN 0.834 nan 8.270 nan 0.000 0.446 95 S N 2.084 117.977 115.700 0.322 0.000 2.704 95 S HA 0.277 4.741 4.470 -0.009 0.000 0.305 95 S C -0.125 174.809 174.600 0.557 0.000 1.107 95 S CA -0.768 57.615 58.200 0.305 0.000 0.993 95 S CB 1.210 64.513 63.200 0.172 0.000 1.110 95 S HN 0.797 nan 8.310 nan 0.000 0.534 96 Y N 1.577 122.088 120.300 0.352 0.000 2.265 96 Y HA 0.380 4.926 4.550 -0.007 0.000 0.290 96 Y C 1.332 177.397 175.900 0.274 0.000 1.137 96 Y CA 0.853 59.140 58.100 0.313 0.000 1.147 96 Y CB -0.217 38.389 38.460 0.242 0.000 1.104 96 Y HN 0.742 nan 8.280 nan 0.000 0.514 97 S N 0.054 115.791 115.700 0.062 0.000 2.690 97 S HA 0.229 4.693 4.470 -0.009 0.000 0.291 97 S C 0.594 175.053 174.600 -0.234 0.000 1.138 97 S CA -0.683 57.469 58.200 -0.080 0.000 1.013 97 S CB 0.957 64.214 63.200 0.095 0.000 1.053 97 S HN 0.468 nan 8.310 nan 0.000 0.539 98 N N 0.727 119.235 118.700 -0.321 0.000 2.309 98 N HA -0.035 4.700 4.740 -0.009 0.000 0.182 98 N C 0.477 175.668 175.510 -0.531 0.000 1.018 98 N CA 1.228 53.893 53.050 -0.642 0.000 0.876 98 N CB -0.256 37.881 38.487 -0.582 0.000 0.972 98 N HN 0.645 nan 8.380 nan 0.000 0.434 99 Y N 0.183 120.370 120.300 -0.188 0.000 2.461 99 Y HA 0.243 4.787 4.550 -0.010 0.000 0.277 99 Y C 0.611 176.443 175.900 -0.114 0.000 1.182 99 Y CA -0.069 57.954 58.100 -0.128 0.000 1.276 99 Y CB -0.002 38.414 38.460 -0.074 0.000 1.087 99 Y HN -0.020 nan 8.280 nan 0.000 0.519 100 M N -0.907 118.589 119.600 -0.174 0.000 2.060 100 M HA 0.403 4.877 4.480 -0.009 0.000 0.275 100 M C -0.768 175.441 176.300 -0.153 0.000 0.919 100 M CA -0.582 54.567 55.300 -0.252 0.000 0.970 100 M CB 1.542 33.787 32.600 -0.592 0.000 1.670 100 M HN -0.008 nan 8.290 nan 0.000 0.440 101 D N 2.022 122.319 120.400 -0.172 0.000 2.123 101 D HA -0.067 4.568 4.640 -0.009 0.000 0.200 101 D C -0.369 175.672 176.300 -0.433 0.000 0.976 101 D CA 1.478 55.280 54.000 -0.330 0.000 0.831 101 D CB -0.259 40.242 40.800 -0.498 0.000 0.974 101 D HN 0.645 nan 8.370 nan 0.000 0.469 102 Y N -1.177 119.102 120.300 -0.036 0.000 2.376 102 Y HA 0.443 4.987 4.550 -0.009 0.000 0.340 102 Y C -0.561 175.343 175.900 0.008 0.000 0.965 102 Y CA -1.428 56.687 58.100 0.025 0.000 1.078 102 Y CB 1.292 39.692 38.460 -0.100 0.000 1.193 102 Y HN -0.199 nan 8.280 nan 0.000 0.452 103 W N 0.987 122.330 121.300 0.072 0.000 2.576 103 W HA 0.712 5.366 4.660 -0.010 0.000 0.360 103 W C 0.445 176.992 176.519 0.046 0.000 1.109 103 W CA -1.050 56.309 57.345 0.023 0.000 1.237 103 W CB 0.945 30.379 29.460 -0.044 0.000 1.369 103 W HN 0.638 nan 8.180 nan 0.000 0.609 104 G N 0.435 109.407 108.800 0.286 0.000 2.547 104 G HA2 0.250 4.205 3.960 -0.009 0.000 0.291 104 G HA3 0.250 4.205 3.960 -0.009 0.000 0.291 104 G C 0.570 175.637 174.900 0.278 0.000 1.211 104 G CA -0.440 44.779 45.100 0.199 0.000 0.950 104 G HN 0.512 nan 8.290 nan 0.000 0.504 105 Q N -0.427 119.485 119.800 0.186 0.000 2.230 105 Q HA 0.237 4.572 4.340 -0.009 0.000 0.202 105 Q C 0.906 177.038 176.000 0.221 0.000 0.963 105 Q CA 1.109 57.021 55.803 0.182 0.000 0.866 105 Q CB -0.127 28.669 28.738 0.097 0.000 0.931 105 Q HN 1.676 nan 8.270 nan 0.000 0.452 106 G N -0.174 108.716 108.800 0.150 0.000 2.515 106 G HA2 -0.051 3.904 3.960 -0.009 0.000 0.686 106 G HA3 -0.051 3.904 3.960 -0.009 0.000 0.686 106 G C -1.051 173.804 174.900 -0.075 0.000 1.274 106 G CA -0.387 44.650 45.100 -0.105 0.000 0.874 106 G HN 0.118 nan 8.290 nan 0.000 0.631 107 T N 0.556 115.042 114.554 -0.114 0.000 3.038 107 T HA 0.514 4.859 4.350 -0.009 0.000 0.344 107 T C 0.173 174.886 174.700 0.023 0.000 1.054 107 T CA 0.258 62.370 62.100 0.019 0.000 1.092 107 T CB 1.358 70.307 68.868 0.135 0.000 1.031 107 T HN 1.165 nan 8.240 nan 0.000 0.482 108 S N 3.464 119.160 115.700 -0.007 0.000 2.700 108 S HA 0.266 4.731 4.470 -0.009 0.000 0.321 108 S C 0.408 175.043 174.600 0.058 0.000 1.161 108 S CA -0.531 57.669 58.200 -0.000 0.000 1.078 108 S CB -0.492 62.697 63.200 -0.019 0.000 1.302 108 S HN 0.499 nan 8.310 nan 0.000 0.540 109 V N 6.536 126.531 119.914 0.134 0.000 2.427 109 V HA 0.312 4.427 4.120 -0.009 0.000 0.268 109 V C 0.745 176.917 176.094 0.130 0.000 1.046 109 V CA -0.452 61.947 62.300 0.165 0.000 0.970 109 V CB 0.811 32.810 31.823 0.293 0.000 1.001 109 V HN 0.903 nan 8.190 nan 0.000 0.476 110 T N 2.570 117.179 114.554 0.092 0.000 2.797 110 T HA 0.685 5.029 4.350 -0.009 0.000 0.279 110 T C -0.679 174.089 174.700 0.113 0.000 0.991 110 T CA -0.758 61.401 62.100 0.098 0.000 0.979 110 T CB 1.713 70.620 68.868 0.064 0.000 0.943 110 T HN 0.447 nan 8.240 nan 0.000 0.444 111 V N 3.136 123.130 119.914 0.134 0.000 2.531 111 V HA 0.716 4.830 4.120 -0.009 0.000 0.301 111 V C 0.225 176.408 176.094 0.149 0.000 1.034 111 V CA 0.391 62.768 62.300 0.129 0.000 0.865 111 V CB 1.794 33.680 31.823 0.106 0.000 0.995 111 V HN 1.295 nan 8.190 nan 0.000 0.424 112 S N 2.848 118.646 115.700 0.164 0.000 2.660 112 S HA 0.061 4.525 4.470 -0.009 0.000 0.262 112 S C 0.791 175.453 174.600 0.105 0.000 1.006 112 S CA 1.082 59.377 58.200 0.157 0.000 1.174 112 S CB -0.030 63.343 63.200 0.289 0.000 0.939 112 S HN 2.413 nan 8.310 nan 0.000 0.438 113 S N 1.175 116.955 115.700 0.133 0.000 3.380 113 S HA -0.153 4.312 4.470 -0.009 0.000 0.300 113 S C 0.459 175.091 174.600 0.053 0.000 1.255 113 S CA 0.788 59.043 58.200 0.092 0.000 0.963 113 S CB -2.621 60.609 63.200 0.051 0.000 1.106 113 S HN 2.063 nan 8.310 nan 0.000 0.629 114 A N 1.198 124.033 122.820 0.025 0.000 2.332 114 A HA 0.575 4.890 4.320 -0.009 0.000 0.258 114 A C 0.521 178.044 177.584 -0.103 0.000 1.087 114 A CA -0.314 51.604 52.037 -0.199 0.000 0.802 114 A CB 0.269 18.878 19.000 -0.651 0.000 1.042 114 A HN 0.592 nan 8.150 nan 0.000 0.489 115 K N 1.526 121.838 120.400 -0.147 0.000 2.412 115 K HA 0.187 4.501 4.320 -0.009 0.000 0.284 115 K C 0.106 176.788 176.600 0.136 0.000 1.046 115 K CA 0.416 56.703 56.287 0.000 0.000 0.999 115 K CB 0.195 32.683 32.500 -0.020 0.000 0.941 115 K HN 0.764 nan 8.250 nan 0.000 0.474 116 T N 0.423 115.151 114.554 0.290 0.000 2.727 116 T HA 0.172 4.517 4.350 -0.009 0.000 0.295 116 T C 0.259 175.130 174.700 0.286 0.000 0.915 116 T CA -0.866 61.488 62.100 0.423 0.000 1.066 116 T CB 0.371 69.418 68.868 0.298 0.000 0.891 116 T HN 0.581 nan 8.240 nan 0.000 0.516 117 T N 0.401 115.153 114.554 0.330 0.000 2.930 117 T HA 0.791 5.135 4.350 -0.009 0.000 0.290 117 T C -0.063 174.814 174.700 0.296 0.000 1.052 117 T CA -1.069 61.175 62.100 0.239 0.000 1.017 117 T CB 1.587 70.552 68.868 0.162 0.000 1.137 117 T HN 0.926 nan 8.240 nan 0.000 0.511 118 A N 2.500 125.451 122.820 0.219 0.000 2.316 118 A HA 0.755 5.070 4.320 -0.009 0.000 0.284 118 A C -2.090 175.583 177.584 0.149 0.000 1.115 118 A CA -1.582 50.590 52.037 0.225 0.000 0.812 118 A CB -0.371 18.715 19.000 0.143 0.000 1.064 118 A HN 0.775 nan 8.150 nan 0.000 0.489 119 P HA 0.283 nan 4.420 nan 0.000 0.277 119 P C -0.441 176.826 177.300 -0.055 0.000 1.271 119 P CA -0.335 62.784 63.100 0.032 0.000 0.795 119 P CB 1.065 32.719 31.700 -0.076 0.000 1.101 120 S N -0.141 115.463 115.700 -0.160 0.000 2.756 120 S HA 0.359 4.823 4.470 -0.009 0.000 0.303 120 S C -0.683 173.462 174.600 -0.759 0.000 1.135 120 S CA -0.679 57.297 58.200 -0.373 0.000 1.066 120 S CB -0.068 62.953 63.200 -0.298 0.000 1.008 120 S HN 0.162 nan 8.310 nan 0.000 0.482 121 V N 6.132 125.724 119.914 -0.537 0.000 2.555 121 V HA 0.336 4.451 4.120 -0.009 0.000 0.286 121 V C -0.996 174.795 176.094 -0.505 0.000 1.044 121 V CA -0.083 61.953 62.300 -0.440 0.000 1.026 121 V CB -0.166 31.518 31.823 -0.233 0.000 0.981 121 V HN 0.782 nan 8.190 nan 0.000 0.480 122 Y N 5.251 125.553 120.300 0.003 0.000 2.338 122 Y HA 0.492 5.037 4.550 -0.009 0.000 0.333 122 Y C -2.403 173.512 175.900 0.025 0.000 0.968 122 Y CA -3.500 54.610 58.100 0.018 0.000 1.123 122 Y CB 1.582 40.057 38.460 0.026 0.000 1.165 122 Y HN 0.475 nan 8.280 nan 0.000 0.452 123 P HA 0.154 nan 4.420 nan 0.000 0.281 123 P C -0.748 176.637 177.300 0.142 0.000 1.286 123 P CA -0.288 62.896 63.100 0.140 0.000 0.772 123 P CB 0.705 32.484 31.700 0.133 0.000 0.862 124 L N 5.240 126.543 121.223 0.133 0.000 2.363 124 L HA 0.102 4.436 4.340 -0.009 0.000 0.286 124 L C 0.434 177.339 176.870 0.058 0.000 1.106 124 L CA -0.248 54.648 54.840 0.093 0.000 0.859 124 L CB 0.065 42.177 42.059 0.088 0.000 1.223 124 L HN 0.228 nan 8.230 nan 0.000 0.446 125 V N 4.191 124.147 119.914 0.069 0.000 2.572 125 V HA 0.260 4.374 4.120 -0.009 0.000 0.291 125 V C -0.992 175.124 176.094 0.036 0.000 1.039 125 V CA -1.036 61.312 62.300 0.080 0.000 1.055 125 V CB 0.128 32.020 31.823 0.115 0.000 0.969 125 V HN 0.662 nan 8.190 nan 0.000 0.482 126 P HA -0.051 nan 4.420 nan 0.000 0.212 126 P C 0.363 177.680 177.300 0.027 0.000 1.178 126 P CA 1.559 64.655 63.100 -0.007 0.000 0.915 126 P CB 0.225 31.934 31.700 0.015 0.000 0.788 127 V N -2.628 117.324 119.914 0.062 0.000 3.155 127 V HA 0.125 4.239 4.120 -0.009 0.000 0.272 127 V C -1.291 174.842 176.094 0.065 0.000 1.639 127 V CA -1.010 61.320 62.300 0.050 0.000 1.006 127 V CB 1.430 33.272 31.823 0.032 0.000 1.244 127 V HN 0.281 nan 8.190 nan 0.000 0.458 128 C N 5.575 124.904 119.300 0.049 0.000 2.773 128 C HA 0.561 5.016 4.460 -0.009 0.000 0.442 128 C C 1.320 176.334 174.990 0.040 0.000 1.028 128 C CA 0.748 59.794 59.018 0.046 0.000 1.164 128 C CB -2.372 25.388 27.740 0.034 0.000 1.593 128 C HN 2.493 nan 8.230 nan 0.000 0.557 129 G N 4.434 113.263 108.800 0.049 0.000 2.438 129 G HA2 0.110 4.064 3.960 -0.009 0.000 0.272 129 G HA3 0.110 4.064 3.960 -0.009 0.000 0.272 129 G C 0.385 175.305 174.900 0.033 0.000 0.991 129 G CA 0.120 45.245 45.100 0.041 0.000 1.348 129 G HN 1.248 nan 8.290 nan 0.000 0.483 130 G N 0.033 108.855 108.800 0.037 0.000 2.830 130 G HA2 0.708 4.662 3.960 -0.009 0.000 0.177 130 G HA3 0.708 4.662 3.960 -0.009 0.000 0.177 130 G C 0.608 175.524 174.900 0.027 0.000 1.649 130 G CA 0.927 46.043 45.100 0.027 0.000 0.867 130 G HN 1.593 nan 8.290 nan 0.000 0.780 131 T N 0.625 115.194 114.554 0.025 0.000 2.752 131 T HA 0.535 4.879 4.350 -0.009 0.000 0.295 131 T C -0.723 173.995 174.700 0.030 0.000 0.923 131 T CA 0.034 62.146 62.100 0.020 0.000 1.112 131 T CB 0.955 69.829 68.868 0.010 0.000 0.884 131 T HN 0.273 nan 8.240 nan 0.000 0.525 132 T N 2.976 117.547 114.554 0.028 0.000 3.186 132 T HA 0.601 4.946 4.350 -0.009 0.000 0.320 132 T C 0.797 175.511 174.700 0.023 0.000 0.955 132 T CA -0.606 61.514 62.100 0.034 0.000 1.030 132 T CB 1.445 70.339 68.868 0.043 0.000 1.013 132 T HN 0.805 nan 8.240 nan 0.000 0.454 133 G N 1.112 109.924 108.800 0.019 0.000 2.443 133 G HA2 0.350 4.305 3.960 -0.009 0.000 0.188 133 G HA3 0.350 4.305 3.960 -0.009 0.000 0.188 133 G C 0.970 175.878 174.900 0.014 0.000 1.654 133 G CA 0.575 45.683 45.100 0.013 0.000 0.685 133 G HN 0.564 nan 8.290 nan 0.000 0.694 134 S N -1.264 114.442 115.700 0.010 0.000 2.931 134 S HA 0.413 4.877 4.470 -0.009 0.000 0.251 134 S C 0.321 174.927 174.600 0.010 0.000 1.078 134 S CA 0.614 58.819 58.200 0.009 0.000 0.835 134 S CB 0.352 63.554 63.200 0.004 0.000 0.798 134 S HN 0.268 nan 8.310 nan 0.000 0.495 135 S N 0.934 116.635 115.700 0.002 0.000 2.538 135 S HA 0.724 5.188 4.470 -0.009 0.000 0.288 135 S C -1.203 173.387 174.600 -0.016 0.000 1.108 135 S CA -0.589 57.607 58.200 -0.007 0.000 0.971 135 S CB 2.052 65.240 63.200 -0.020 0.000 1.041 135 S HN 0.242 nan 8.310 nan 0.000 0.483 136 V N 2.274 122.175 119.914 -0.022 0.000 2.628 136 V HA 0.624 4.738 4.120 -0.009 0.000 0.306 136 V C -0.098 175.921 176.094 -0.124 0.000 1.045 136 V CA -0.673 61.600 62.300 -0.045 0.000 0.905 136 V CB 2.010 33.839 31.823 0.011 0.000 0.997 136 V HN 0.907 nan 8.190 nan 0.000 0.436 137 T N 4.946 119.413 114.554 -0.145 0.000 2.824 137 T HA 0.527 4.872 4.350 -0.009 0.000 0.280 137 T C 0.421 174.970 174.700 -0.253 0.000 0.995 137 T CA -0.473 61.508 62.100 -0.200 0.000 1.009 137 T CB 1.813 70.594 68.868 -0.145 0.000 0.955 137 T HN 0.267 nan 8.240 nan 0.000 0.452 138 L N 1.550 122.569 121.223 -0.340 0.000 2.428 138 L HA 0.566 4.901 4.340 -0.009 0.000 0.190 138 L C 1.404 178.204 176.870 -0.117 0.000 1.255 138 L CA 1.276 55.914 54.840 -0.337 0.000 0.848 138 L CB -1.743 40.029 42.059 -0.478 0.000 1.088 138 L HN 1.023 nan 8.230 nan 0.000 0.500 139 G N -1.179 107.611 108.800 -0.016 0.000 2.619 139 G HA2 -0.056 3.899 3.960 -0.009 0.000 0.686 139 G HA3 -0.056 3.899 3.960 -0.009 0.000 0.686 139 G C -1.204 173.943 174.900 0.411 0.000 1.256 139 G CA -0.425 44.793 45.100 0.196 0.000 0.826 139 G HN 0.553 nan 8.290 nan 0.000 0.619 140 c N 0.151 118.976 118.600 0.375 0.000 3.239 140 c HA 0.899 5.464 4.570 -0.009 0.000 0.317 140 c C -1.108 173.080 174.090 0.162 0.000 1.310 140 c CA -0.407 56.057 56.329 0.225 0.000 1.371 140 c CB 1.340 43.895 42.510 0.075 0.000 1.714 140 c HN 1.676 nan 8.230 nan 0.000 0.473 141 L N 3.750 125.041 121.223 0.113 0.000 2.482 141 L HA 0.814 5.148 4.340 -0.009 0.000 0.263 141 L C -0.936 175.972 176.870 0.064 0.000 0.957 141 L CA -0.185 54.732 54.840 0.127 0.000 0.836 141 L CB 2.275 44.447 42.059 0.188 0.000 1.324 141 L HN 0.653 nan 8.230 nan 0.000 0.406 142 V N 1.919 121.871 119.914 0.063 0.000 2.380 142 V HA 0.573 4.687 4.120 -0.009 0.000 0.272 142 V C -0.457 175.733 176.094 0.159 0.000 1.011 142 V CA -0.725 61.581 62.300 0.008 0.000 0.826 142 V CB 0.821 32.576 31.823 -0.114 0.000 1.040 142 V HN 0.815 nan 8.190 nan 0.000 0.441 143 K N 3.618 124.116 120.400 0.164 0.000 2.172 143 K HA 0.714 5.029 4.320 -0.009 0.000 0.276 143 K C 0.740 177.451 176.600 0.186 0.000 1.013 143 K CA 0.626 57.036 56.287 0.206 0.000 0.913 143 K CB 1.234 33.872 32.500 0.229 0.000 1.055 143 K HN 1.791 nan 8.250 nan 0.000 0.461 144 G N 3.592 112.491 108.800 0.166 0.000 2.401 144 G HA2 -0.242 3.713 3.960 -0.009 0.000 0.283 144 G HA3 -0.242 3.713 3.960 -0.009 0.000 0.283 144 G C -1.023 173.981 174.900 0.173 0.000 1.117 144 G CA 0.495 45.667 45.100 0.121 0.000 1.051 144 G HN 0.737 nan 8.290 nan 0.000 0.510 145 Y N -1.251 119.091 120.300 0.070 0.000 2.485 145 Y HA 0.873 5.418 4.550 -0.009 0.000 0.345 145 Y C -0.767 175.245 175.900 0.187 0.000 0.998 145 Y CA -3.166 54.923 58.100 -0.018 0.000 1.059 145 Y CB 1.710 39.979 38.460 -0.319 0.000 1.234 145 Y HN 0.477 nan 8.280 nan 0.000 0.461 146 F N 5.680 125.668 119.950 0.063 0.000 2.615 146 F HA 0.705 5.227 4.527 -0.009 0.000 0.312 146 F C -2.916 173.091 175.800 0.345 0.000 1.119 146 F CA -2.026 56.072 58.000 0.163 0.000 0.979 146 F CB 2.474 41.546 39.000 0.121 0.000 1.266 146 F HN 0.457 nan 8.300 nan 0.000 0.444 147 P HA 0.323 nan 4.420 nan 0.000 0.344 147 P C -1.128 176.048 177.300 -0.207 0.000 1.282 147 P CA -0.297 62.335 63.100 -0.780 0.000 0.769 147 P CB 1.009 32.076 31.700 -1.054 0.000 1.561 148 E N 0.024 120.000 120.200 -0.372 0.000 2.392 148 E HA 0.238 4.583 4.350 -0.009 0.000 0.259 148 E C -1.820 174.753 176.600 -0.045 0.000 1.108 148 E CA -1.241 55.035 56.400 -0.206 0.000 0.916 148 E CB -0.297 29.210 29.700 -0.321 0.000 0.989 148 E HN 0.411 nan 8.360 nan 0.000 0.432 149 P HA 0.339 nan 4.420 nan 0.000 0.314 149 P C -1.273 176.078 177.300 0.086 0.000 1.306 149 P CA -0.567 62.546 63.100 0.021 0.000 0.782 149 P CB 0.922 32.616 31.700 -0.010 0.000 1.337 150 V N -1.284 118.624 119.914 -0.010 0.000 2.888 150 V HA 0.462 4.577 4.120 -0.009 0.000 0.309 150 V C -1.129 174.909 176.094 -0.093 0.000 1.114 150 V CA -0.385 61.843 62.300 -0.119 0.000 0.940 150 V CB 2.216 33.767 31.823 -0.454 0.000 1.021 150 V HN 0.572 nan 8.190 nan 0.000 0.426 151 T N 7.559 122.055 114.554 -0.095 0.000 2.758 151 T HA 0.521 4.865 4.350 -0.009 0.000 0.285 151 T C -0.816 173.823 174.700 -0.103 0.000 0.981 151 T CA -0.293 61.761 62.100 -0.076 0.000 0.965 151 T CB 0.987 69.819 68.868 -0.060 0.000 0.927 151 T HN 0.456 nan 8.240 nan 0.000 0.448 152 L N 5.080 126.253 121.223 -0.084 0.000 2.349 152 L HA 0.699 5.034 4.340 -0.009 0.000 0.278 152 L C -0.278 176.546 176.870 -0.078 0.000 0.996 152 L CA -0.259 54.514 54.840 -0.113 0.000 0.825 152 L CB 1.258 43.271 42.059 -0.077 0.000 1.243 152 L HN 0.907 nan 8.230 nan 0.000 0.412 153 T N 0.285 114.747 114.554 -0.152 0.000 2.841 153 T HA 0.624 4.968 4.350 -0.009 0.000 0.296 153 T C -1.382 173.195 174.700 -0.205 0.000 1.166 153 T CA -0.665 61.401 62.100 -0.057 0.000 1.007 153 T CB 1.604 70.464 68.868 -0.014 0.000 1.253 153 T HN 0.493 nan 8.240 nan 0.000 0.511 154 W N 0.963 122.259 121.300 -0.006 0.000 2.683 154 W HA 0.582 5.237 4.660 -0.010 0.000 0.329 154 W C -0.142 176.381 176.519 0.008 0.000 1.037 154 W CA -0.464 56.882 57.345 0.002 0.000 1.232 154 W CB 0.864 30.324 29.460 -0.000 0.000 1.390 154 W HN 0.789 nan 8.180 nan 0.000 0.465 155 N N 2.438 121.257 118.700 0.197 0.000 2.696 155 N HA -0.257 4.477 4.740 -0.009 0.000 0.256 155 N C 0.513 176.072 175.510 0.082 0.000 1.031 155 N CA 1.672 54.801 53.050 0.131 0.000 0.730 155 N CB -1.397 37.181 38.487 0.153 0.000 0.894 155 N HN 0.644 nan 8.380 nan 0.000 0.544 156 S N -1.947 113.780 115.700 0.045 0.000 3.561 156 S HA -0.229 4.235 4.470 -0.009 0.000 0.318 156 S C 1.228 175.848 174.600 0.034 0.000 1.181 156 S CA 2.001 60.215 58.200 0.024 0.000 0.916 156 S CB -1.478 61.735 63.200 0.021 0.000 0.966 156 S HN 1.995 nan 8.310 nan 0.000 0.550 157 G N -1.100 107.735 108.800 0.058 0.000 2.162 157 G HA2 -0.330 3.625 3.960 -0.009 0.000 0.260 157 G HA3 -0.330 3.625 3.960 -0.009 0.000 0.260 157 G C 0.782 175.719 174.900 0.061 0.000 0.976 157 G CA 0.919 46.057 45.100 0.063 0.000 0.655 157 G HN 1.187 nan 8.290 nan 0.000 0.533 158 S N -0.872 114.867 115.700 0.064 0.000 2.414 158 S HA 0.118 4.583 4.470 -0.009 0.000 0.227 158 S C 1.197 175.830 174.600 0.055 0.000 1.022 158 S CA 0.884 59.115 58.200 0.052 0.000 0.958 158 S CB 0.087 63.316 63.200 0.049 0.000 0.797 158 S HN 0.516 nan 8.310 nan 0.000 0.493 159 L N 2.552 123.824 121.223 0.082 0.000 2.423 159 L HA 0.307 4.641 4.340 -0.009 0.000 0.249 159 L C 0.573 177.474 176.870 0.050 0.000 1.276 159 L CA 0.080 54.959 54.840 0.064 0.000 1.199 159 L CB -0.087 42.024 42.059 0.086 0.000 1.407 159 L HN -0.039 nan 8.230 nan 0.000 0.410 160 S N 0.784 116.501 115.700 0.029 0.000 2.577 160 S HA 0.378 4.842 4.470 -0.009 0.000 0.239 160 S C -0.159 174.431 174.600 -0.016 0.000 1.236 160 S CA -0.346 57.861 58.200 0.012 0.000 1.233 160 S CB -0.317 62.891 63.200 0.013 0.000 0.908 160 S HN 0.536 nan 8.310 nan 0.000 0.493 161 S N 0.738 116.420 115.700 -0.029 0.000 2.779 161 S HA 0.607 5.071 4.470 -0.009 0.000 0.293 161 S C 0.304 174.870 174.600 -0.056 0.000 1.150 161 S CA -0.289 57.888 58.200 -0.039 0.000 1.057 161 S CB 1.292 64.476 63.200 -0.025 0.000 1.021 161 S HN 0.859 nan 8.310 nan 0.000 0.485 162 G N 1.905 110.669 108.800 -0.060 0.000 2.326 162 G HA2 -0.184 3.771 3.960 -0.009 0.000 0.286 162 G HA3 -0.184 3.771 3.960 -0.009 0.000 0.286 162 G C -0.286 174.591 174.900 -0.039 0.000 1.096 162 G CA -0.152 44.925 45.100 -0.038 0.000 1.003 162 G HN 0.753 nan 8.290 nan 0.000 0.503 163 V N 1.654 121.501 119.914 -0.112 0.000 2.435 163 V HA 0.491 4.605 4.120 -0.009 0.000 0.290 163 V C 0.247 176.219 176.094 -0.204 0.000 1.030 163 V CA -0.857 61.375 62.300 -0.113 0.000 0.881 163 V CB 1.709 33.489 31.823 -0.072 0.000 0.983 163 V HN 0.446 nan 8.190 nan 0.000 0.445 164 H N 2.990 121.962 119.070 -0.163 0.000 2.725 164 H HA 0.309 4.860 4.556 -0.008 0.000 0.283 164 H C -0.066 175.050 175.328 -0.353 0.000 1.110 164 H CA -0.319 55.537 56.048 -0.320 0.000 1.289 164 H CB 1.597 31.149 29.762 -0.350 0.000 1.400 164 H HN 0.728 nan 8.280 nan 0.000 0.493 165 T N 1.210 115.625 114.554 -0.231 0.000 2.733 165 T HA 0.388 4.733 4.350 -0.009 0.000 0.294 165 T C -0.093 174.497 174.700 -0.183 0.000 0.956 165 T CA -0.695 61.365 62.100 -0.068 0.000 0.987 165 T CB 0.031 68.915 68.868 0.027 0.000 0.920 165 T HN 0.087 nan 8.240 nan 0.000 0.470 166 F N 4.793 124.811 119.950 0.113 0.000 2.404 166 F HA 0.438 4.961 4.527 -0.008 0.000 0.345 166 F C -1.564 174.291 175.800 0.092 0.000 1.110 166 F CA -2.538 55.521 58.000 0.098 0.000 1.130 166 F CB 0.736 39.796 39.000 0.101 0.000 1.129 166 F HN 0.426 nan 8.300 nan 0.000 0.500 167 P HA 0.128 nan 4.420 nan 0.000 0.269 167 P C -0.787 176.630 177.300 0.196 0.000 1.215 167 P CA -0.341 62.858 63.100 0.166 0.000 0.780 167 P CB 0.660 32.437 31.700 0.127 0.000 0.898 168 A N 3.252 126.181 122.820 0.182 0.000 2.425 168 A HA 0.470 4.785 4.320 -0.009 0.000 0.249 168 A C 0.075 177.816 177.584 0.263 0.000 1.084 168 A CA -0.169 52.010 52.037 0.236 0.000 0.781 168 A CB -0.372 18.744 19.000 0.193 0.000 1.019 168 A HN 0.530 nan 8.150 nan 0.000 0.490 169 L N 1.604 122.978 121.223 0.252 0.000 2.333 169 L HA 0.473 4.808 4.340 -0.009 0.000 0.263 169 L C -0.725 176.181 176.870 0.060 0.000 1.014 169 L CA -0.738 54.200 54.840 0.164 0.000 0.820 169 L CB 1.873 43.992 42.059 0.099 0.000 1.352 169 L HN 0.578 nan 8.230 nan 0.000 0.421 170 L N 2.101 123.283 121.223 -0.067 0.000 2.265 170 L HA 0.419 4.753 4.340 -0.009 0.000 0.288 170 L C -0.281 176.511 176.870 -0.129 0.000 1.058 170 L CA 0.119 54.818 54.840 -0.235 0.000 0.809 170 L CB 1.119 43.011 42.059 -0.278 0.000 1.179 170 L HN 0.552 nan 8.230 nan 0.000 0.429 171 Q N 2.129 121.850 119.800 -0.131 0.000 2.274 171 Q HA 0.255 4.589 4.340 -0.009 0.000 0.268 171 Q C -0.247 175.699 176.000 -0.090 0.000 1.015 171 Q CA -0.393 55.362 55.803 -0.079 0.000 0.775 171 Q CB 1.663 30.379 28.738 -0.036 0.000 1.256 171 Q HN 0.680 nan 8.270 nan 0.000 0.442 172 S N 2.652 118.303 115.700 -0.082 0.000 3.587 172 S HA -0.238 4.226 4.470 -0.009 0.000 0.337 172 S C 0.730 175.259 174.600 -0.118 0.000 1.119 172 S CA 1.086 59.238 58.200 -0.081 0.000 0.976 172 S CB -1.653 61.513 63.200 -0.056 0.000 0.922 172 S HN 1.383 nan 8.310 nan 0.000 0.503 173 G N -0.877 107.828 108.800 -0.159 0.000 2.143 173 G HA2 -0.269 3.685 3.960 -0.009 0.000 0.248 173 G HA3 -0.269 3.685 3.960 -0.009 0.000 0.248 173 G C -0.196 174.530 174.900 -0.289 0.000 0.991 173 G CA 0.454 45.419 45.100 -0.224 0.000 0.689 173 G HN 0.767 nan 8.290 nan 0.000 0.522 174 L N -1.374 119.698 121.223 -0.251 0.000 2.424 174 L HA 0.619 4.953 4.340 -0.009 0.000 0.258 174 L C -0.263 176.440 176.870 -0.278 0.000 0.995 174 L CA -1.584 53.129 54.840 -0.212 0.000 0.821 174 L CB 1.578 43.585 42.059 -0.087 0.000 1.383 174 L HN 0.046 nan 8.230 nan 0.000 0.410 175 Y N 0.186 120.360 120.300 -0.211 0.000 2.304 175 Y HA 0.410 4.954 4.550 -0.009 0.000 0.328 175 Y C 0.302 176.087 175.900 -0.192 0.000 1.123 175 Y CA -0.122 57.768 58.100 -0.350 0.000 1.218 175 Y CB 1.462 39.388 38.460 -0.891 0.000 1.207 175 Y HN 0.330 nan 8.280 nan 0.000 0.495 176 T N 5.303 119.942 114.554 0.143 0.000 2.881 176 T HA 0.511 4.856 4.350 -0.009 0.000 0.291 176 T C -1.221 173.626 174.700 0.245 0.000 0.990 176 T CA -0.608 61.613 62.100 0.201 0.000 0.976 176 T CB 0.736 69.677 68.868 0.121 0.000 0.970 176 T HN 0.480 nan 8.240 nan 0.000 0.438 177 L N 3.264 124.664 121.223 0.295 0.000 2.354 177 L HA 0.862 5.196 4.340 -0.009 0.000 0.269 177 L C -0.407 176.576 176.870 0.189 0.000 1.005 177 L CA -0.311 54.681 54.840 0.254 0.000 0.819 177 L CB 1.814 44.044 42.059 0.285 0.000 1.311 177 L HN 0.777 nan 8.230 nan 0.000 0.423 178 S N 1.932 117.761 115.700 0.215 0.000 2.599 178 S HA 0.876 5.340 4.470 -0.009 0.000 0.287 178 S C -0.826 174.034 174.600 0.433 0.000 1.105 178 S CA -0.672 57.659 58.200 0.219 0.000 0.899 178 S CB 1.874 65.108 63.200 0.058 0.000 1.100 178 S HN 0.700 nan 8.310 nan 0.000 0.482 179 S N 0.223 116.189 115.700 0.442 0.000 2.570 179 S HA 0.861 5.326 4.470 -0.009 0.000 0.270 179 S C -1.558 173.360 174.600 0.530 0.000 1.149 179 S CA -0.255 58.286 58.200 0.568 0.000 0.837 179 S CB 1.376 64.888 63.200 0.519 0.000 1.124 179 S HN 1.793 nan 8.310 nan 0.000 0.465 180 S N 0.749 116.686 115.700 0.394 0.000 2.536 180 S HA 0.784 5.248 4.470 -0.009 0.000 0.271 180 S C -1.048 173.409 174.600 -0.238 0.000 1.134 180 S CA -0.594 57.659 58.200 0.088 0.000 0.897 180 S CB 0.965 64.251 63.200 0.143 0.000 1.094 180 S HN 1.620 nan 8.310 nan 0.000 0.473 181 V N -0.799 118.774 119.914 -0.568 0.000 2.709 181 V HA 0.871 4.986 4.120 -0.009 0.000 0.308 181 V C -0.617 175.244 176.094 -0.390 0.000 1.062 181 V CA -0.593 61.348 62.300 -0.599 0.000 0.901 181 V CB 1.371 32.560 31.823 -1.057 0.000 1.003 181 V HN 0.944 nan 8.190 nan 0.000 0.425 182 T N 4.492 118.901 114.554 -0.242 0.000 2.772 182 T HA 0.737 5.081 4.350 -0.009 0.000 0.288 182 T C -0.125 174.497 174.700 -0.129 0.000 0.994 182 T CA -0.421 61.578 62.100 -0.169 0.000 0.951 182 T CB 1.222 70.023 68.868 -0.112 0.000 0.933 182 T HN 1.303 nan 8.240 nan 0.000 0.447 183 V N 0.354 120.199 119.914 -0.114 0.000 3.074 183 V HA 0.842 4.956 4.120 -0.009 0.000 0.314 183 V C 0.454 176.540 176.094 -0.014 0.000 1.117 183 V CA -1.387 60.881 62.300 -0.054 0.000 1.014 183 V CB 1.269 33.071 31.823 -0.036 0.000 1.057 183 V HN 0.882 nan 8.190 nan 0.000 0.438 184 T N -0.330 114.231 114.554 0.011 0.000 2.903 184 T HA 0.138 4.482 4.350 -0.009 0.000 0.314 184 T C 1.402 176.137 174.700 0.057 0.000 1.078 184 T CA 0.387 62.502 62.100 0.026 0.000 1.114 184 T CB 0.710 69.593 68.868 0.025 0.000 0.987 184 T HN 1.649 nan 8.240 nan 0.000 0.548 185 S N 1.422 117.154 115.700 0.054 0.000 2.469 185 S HA -0.142 4.322 4.470 -0.009 0.000 0.238 185 S C 1.465 176.116 174.600 0.086 0.000 0.998 185 S CA 0.581 58.828 58.200 0.078 0.000 0.957 185 S CB -0.522 62.712 63.200 0.056 0.000 0.764 185 S HN 0.751 nan 8.310 nan 0.000 0.514 186 N N 1.242 119.982 118.700 0.066 0.000 2.395 186 N HA 0.045 4.779 4.740 -0.009 0.000 0.175 186 N C 1.400 176.950 175.510 0.066 0.000 1.029 186 N CA 1.331 54.412 53.050 0.052 0.000 0.897 186 N CB -0.622 37.886 38.487 0.034 0.000 0.991 186 N HN 0.479 nan 8.380 nan 0.000 0.441 187 T N -0.546 114.065 114.554 0.095 0.000 2.821 187 T HA -0.103 4.242 4.350 -0.009 0.000 0.267 187 T C 0.316 175.130 174.700 0.189 0.000 1.046 187 T CA 0.900 63.071 62.100 0.118 0.000 1.139 187 T CB 0.148 69.084 68.868 0.112 0.000 0.871 187 T HN 0.280 nan 8.240 nan 0.000 0.454 188 W N 2.481 123.784 121.300 0.005 0.000 2.736 188 W HA 0.458 5.113 4.660 -0.009 0.000 0.335 188 W C -2.446 174.080 176.519 0.012 0.000 1.059 188 W CA -2.374 54.979 57.345 0.012 0.000 1.226 188 W CB 1.624 31.090 29.460 0.010 0.000 1.416 188 W HN -0.179 nan 8.180 nan 0.000 0.505 189 P HA 0.157 nan 4.420 nan 0.000 0.243 189 P C 0.403 177.395 177.300 -0.512 0.000 1.672 189 P CA 0.203 62.574 63.100 -1.215 0.000 1.000 189 P CB 0.687 31.481 31.700 -1.509 0.000 1.562 190 S N -0.338 115.226 115.700 -0.227 0.000 2.345 190 S HA -0.102 4.363 4.470 -0.009 0.000 0.219 190 S C 1.068 175.631 174.600 -0.061 0.000 1.031 190 S CA 0.721 58.854 58.200 -0.112 0.000 0.984 190 S CB -0.308 62.865 63.200 -0.046 0.000 0.874 190 S HN 0.340 nan 8.310 nan 0.000 0.451 191 Q N 2.760 122.563 119.800 0.006 0.000 2.360 191 Q HA 0.191 4.525 4.340 -0.009 0.000 0.254 191 Q C -0.757 175.326 176.000 0.137 0.000 0.975 191 Q CA -0.460 55.384 55.803 0.068 0.000 0.912 191 Q CB 0.580 29.378 28.738 0.100 0.000 1.212 191 Q HN 0.384 nan 8.270 nan 0.000 0.452 192 T N 2.145 116.761 114.554 0.102 0.000 2.853 192 T HA 0.362 4.706 4.350 -0.009 0.000 0.298 192 T C 0.248 175.109 174.700 0.269 0.000 0.978 192 T CA -0.315 61.889 62.100 0.172 0.000 1.152 192 T CB 0.243 69.169 68.868 0.097 0.000 0.914 192 T HN 0.458 nan 8.240 nan 0.000 0.539 193 I N 3.146 123.971 120.570 0.424 0.000 2.412 193 I HA 0.360 4.524 4.170 -0.009 0.000 0.296 193 I C 0.289 176.602 176.117 0.326 0.000 0.987 193 I CA -0.817 60.699 61.300 0.360 0.000 1.180 193 I CB 1.977 40.172 38.000 0.323 0.000 1.340 193 I HN 0.690 nan 8.210 nan 0.000 0.455 194 T N 3.939 118.648 114.554 0.258 0.000 2.829 194 T HA 0.210 4.554 4.350 -0.009 0.000 0.280 194 T C -0.736 173.936 174.700 -0.046 0.000 0.999 194 T CA -0.434 61.736 62.100 0.117 0.000 0.983 194 T CB 1.591 70.495 68.868 0.059 0.000 0.968 194 T HN 0.635 nan 8.240 nan 0.000 0.446 195 c N 4.443 122.866 118.600 -0.295 0.000 2.246 195 c HA 0.474 5.039 4.570 -0.009 0.000 0.329 195 c C -0.206 173.599 174.090 -0.474 0.000 1.221 195 c CA -0.891 54.968 56.329 -0.784 0.000 1.697 195 c CB -1.951 40.066 42.510 -0.823 0.000 2.312 195 c HN 0.832 nan 8.230 nan 0.000 0.509 196 N N 4.423 122.844 118.700 -0.465 0.000 2.462 196 N HA 0.481 5.216 4.740 -0.009 0.000 0.242 196 N C -0.760 174.594 175.510 -0.261 0.000 1.010 196 N CA -0.225 52.664 53.050 -0.268 0.000 0.939 196 N CB 1.389 39.772 38.487 -0.172 0.000 1.127 196 N HN 0.467 nan 8.380 nan 0.000 0.509 197 V N 0.591 120.376 119.914 -0.214 0.000 2.581 197 V HA 0.884 4.999 4.120 -0.009 0.000 0.303 197 V C -0.145 175.864 176.094 -0.141 0.000 1.041 197 V CA -1.017 61.166 62.300 -0.195 0.000 0.907 197 V CB 1.540 33.236 31.823 -0.211 0.000 0.994 197 V HN 0.698 nan 8.190 nan 0.000 0.442 198 A N 2.603 125.346 122.820 -0.128 0.000 2.499 198 A HA 0.521 4.835 4.320 -0.009 0.000 0.280 198 A C -0.802 176.751 177.584 -0.052 0.000 1.135 198 A CA -0.455 51.532 52.037 -0.083 0.000 0.744 198 A CB 0.558 19.514 19.000 -0.073 0.000 1.213 198 A HN 0.994 nan 8.150 nan 0.000 0.434 199 H N 5.263 124.242 119.070 -0.153 0.000 2.700 199 H HA 0.318 4.868 4.556 -0.009 0.000 0.269 199 H C -2.188 173.098 175.328 -0.070 0.000 1.222 199 H CA -2.050 53.916 56.048 -0.138 0.000 1.254 199 H CB 1.398 31.065 29.762 -0.157 0.000 1.413 199 H HN 0.368 nan 8.280 nan 0.000 0.507 200 P HA -0.029 nan 4.420 nan 0.000 0.223 200 P C 1.278 178.406 177.300 -0.287 0.000 1.151 200 P CA 0.923 63.903 63.100 -0.200 0.000 0.787 200 P CB 0.265 31.896 31.700 -0.115 0.000 0.788 201 A N 0.387 122.908 122.820 -0.497 0.000 1.969 201 A HA -0.131 4.183 4.320 -0.009 0.000 0.218 201 A C 2.233 179.613 177.584 -0.341 0.000 1.169 201 A CA 2.039 53.840 52.037 -0.393 0.000 0.635 201 A CB -1.340 17.464 19.000 -0.326 0.000 0.810 201 A HN 0.343 nan 8.150 nan 0.000 0.445 202 S N -2.328 113.060 115.700 -0.520 0.000 2.528 202 S HA 0.148 4.612 4.470 -0.009 0.000 0.219 202 S C 1.048 175.588 174.600 -0.100 0.000 0.985 202 S CA 0.956 59.062 58.200 -0.157 0.000 0.914 202 S CB -0.119 63.114 63.200 0.054 0.000 0.776 202 S HN 0.756 nan 8.310 nan 0.000 0.526 203 S N 0.520 116.131 115.700 -0.147 0.000 2.524 203 S HA -0.182 4.283 4.470 -0.009 0.000 0.249 203 S C 0.541 175.109 174.600 -0.053 0.000 1.261 203 S CA 1.704 59.852 58.200 -0.086 0.000 1.551 203 S CB -2.404 60.762 63.200 -0.057 0.000 1.976 203 S HN 1.126 nan 8.310 nan 0.000 0.639 204 T N 1.116 115.649 114.554 -0.034 0.000 2.733 204 T HA 0.621 4.966 4.350 -0.009 0.000 0.294 204 T C -0.788 173.905 174.700 -0.012 0.000 0.956 204 T CA -0.597 61.494 62.100 -0.014 0.000 0.987 204 T CB 1.449 70.320 68.868 0.004 0.000 0.920 204 T HN 0.563 nan 8.240 nan 0.000 0.470 205 K N 1.137 121.520 120.400 -0.028 0.000 2.482 205 K HA 0.744 5.058 4.320 -0.009 0.000 0.251 205 K C -1.681 174.890 176.600 -0.048 0.000 0.936 205 K CA -0.961 55.302 56.287 -0.041 0.000 0.791 205 K CB 1.998 34.468 32.500 -0.050 0.000 1.213 205 K HN 0.373 nan 8.250 nan 0.000 0.428 206 V N 2.302 122.179 119.914 -0.062 0.000 2.638 206 V HA 0.345 4.459 4.120 -0.009 0.000 0.306 206 V C -1.124 174.920 176.094 -0.083 0.000 1.052 206 V CA -0.874 61.389 62.300 -0.060 0.000 0.885 206 V CB 1.923 33.717 31.823 -0.049 0.000 0.999 206 V HN 0.848 nan 8.190 nan 0.000 0.424 207 D N 3.936 124.290 120.400 -0.075 0.000 2.256 207 D HA 0.444 5.079 4.640 -0.009 0.000 0.250 207 D C -0.215 176.044 176.300 -0.069 0.000 1.093 207 D CA -0.335 53.609 54.000 -0.093 0.000 0.882 207 D CB 1.331 42.082 40.800 -0.081 0.000 1.185 207 D HN 0.241 nan 8.370 nan 0.000 0.437 208 K N 1.441 121.791 120.400 -0.084 0.000 2.292 208 K HA 0.261 4.576 4.320 -0.009 0.000 0.257 208 K C -0.123 176.477 176.600 0.000 0.000 0.940 208 K CA -0.717 55.548 56.287 -0.036 0.000 0.811 208 K CB 2.561 35.039 32.500 -0.036 0.000 1.120 208 K HN 0.281 nan 8.250 nan 0.000 0.428 209 K N 3.363 123.791 120.400 0.047 0.000 2.312 209 K HA 0.202 4.517 4.320 -0.009 0.000 0.287 209 K C -0.405 176.288 176.600 0.155 0.000 1.062 209 K CA -0.549 55.799 56.287 0.101 0.000 0.934 209 K CB 0.338 32.893 32.500 0.091 0.000 1.027 209 K HN 0.373 nan 8.250 nan 0.000 0.478 210 I N 4.613 125.324 120.570 0.235 0.000 2.379 210 I HA 0.079 4.243 4.170 -0.009 0.000 0.290 210 I C -0.072 176.333 176.117 0.480 0.000 1.063 210 I CA 0.491 61.978 61.300 0.312 0.000 1.351 210 I CB 0.877 39.049 38.000 0.287 0.000 1.410 210 I HN 0.557 nan 8.210 nan 0.000 0.505 211 E N 7.430 127.855 120.200 0.375 0.000 2.293 211 E HA 0.495 4.839 4.350 -0.009 0.000 0.270 211 E C -2.227 174.556 176.600 0.305 0.000 0.879 211 E CA -1.768 54.814 56.400 0.304 0.000 0.756 211 E CB 1.696 31.477 29.700 0.135 0.000 1.208 211 E HN 0.367 nan 8.360 nan 0.000 0.428 212 P HA 0.000 nan 4.420 nan 0.000 0.216 212 P CA 0.000 63.243 63.100 0.238 0.000 0.800 212 P CB 0.000 31.780 31.700 0.133 0.000 0.726