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 1o0e_1_B DATA FIRST_RESID 1 DATA SEQUENCE LPEQIDWRKK GAVTPVKNQG ScGSCWAFST VSTVESINQI RTGNLISLSE DATA SEQUENCE QELVDcDKKN HGcLGGAFVF AYQYIINNGG IDTQANYPYK AVQGPcQAAS DATA SEQUENCE KVVSIDGYNG VPFcNE?ALK QAVAVQPSTV AIDASSAQFQ QYSSGIFSGP DATA SEQUENCE cGTKLNHGVT IVGYQANYWI VRNSWGRYWG EKGYIRMLRV GGcGLcGIAR DATA SEQUENCE LPYYPTKA 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.913 176.870 0.071 0.000 1.165 1 L CA 0.000 54.880 54.840 0.067 0.000 0.813 1 L CB 0.000 42.089 42.059 0.050 0.000 0.961 2 P HA 0.357 nan 4.420 nan 0.000 0.268 2 P C 0.975 178.344 177.300 0.116 0.000 1.208 2 P CA 0.359 63.480 63.100 0.035 0.000 0.777 2 P CB 0.818 32.484 31.700 -0.056 0.000 0.875 3 E N 0.869 121.099 120.200 0.050 0.000 2.285 3 E HA -0.045 4.306 4.350 0.001 0.000 0.194 3 E C 0.510 177.171 176.600 0.101 0.000 0.997 3 E CA 1.035 57.480 56.400 0.075 0.000 0.845 3 E CB -0.320 29.380 29.700 -0.000 0.000 0.782 3 E HN 0.758 nan 8.360 nan 0.000 0.491 4 Q N -1.608 118.149 119.800 -0.073 0.000 2.418 4 Q HA 0.791 5.132 4.340 0.001 0.000 0.282 4 Q C -1.244 174.461 176.000 -0.493 0.000 1.044 4 Q CA -0.620 55.013 55.803 -0.284 0.000 0.813 4 Q CB 2.882 31.498 28.738 -0.202 0.000 1.428 4 Q HN 0.335 nan 8.270 nan 0.000 0.402 5 I N 0.886 121.032 120.570 -0.707 0.000 2.753 5 I HA 0.321 4.491 4.170 0.001 0.000 0.291 5 I C -2.213 173.576 176.117 -0.547 0.000 1.425 5 I CA -0.315 60.583 61.300 -0.670 0.000 1.039 5 I CB 2.139 39.664 38.000 -0.792 0.000 1.349 5 I HN 0.660 nan 8.210 nan 0.000 0.430 6 D N 5.884 126.005 120.400 -0.464 0.000 2.402 6 D HA 0.237 4.878 4.640 0.001 0.000 0.252 6 D C -0.040 176.105 176.300 -0.259 0.000 1.294 6 D CA -0.245 53.598 54.000 -0.262 0.000 0.948 6 D CB 0.818 41.517 40.800 -0.167 0.000 1.202 6 D HN 0.531 nan 8.370 nan 0.000 0.561 7 W N 2.559 123.833 121.300 -0.043 0.000 2.468 7 W HA -0.018 4.643 4.660 0.001 0.000 0.262 7 W C 2.149 178.660 176.519 -0.014 0.000 1.241 7 W CA 0.118 57.450 57.345 -0.021 0.000 1.232 7 W CB 0.200 29.663 29.460 0.005 0.000 1.124 7 W HN 0.302 nan 8.180 nan 0.000 0.597 8 R N 0.401 120.987 120.500 0.143 0.000 2.092 8 R HA -0.096 4.245 4.340 0.001 0.000 0.231 8 R C 1.734 178.055 176.300 0.034 0.000 1.119 8 R CA 1.102 57.248 56.100 0.077 0.000 0.970 8 R CB -0.351 29.933 30.300 -0.026 0.000 0.864 8 R HN 0.161 nan 8.270 nan 0.000 0.440 9 K N 0.487 120.876 120.400 -0.019 0.000 2.525 9 K HA -0.021 4.300 4.320 0.001 0.000 0.192 9 K C 0.989 177.573 176.600 -0.027 0.000 1.029 9 K CA 0.692 56.954 56.287 -0.041 0.000 1.029 9 K CB 0.303 32.751 32.500 -0.087 0.000 0.814 9 K HN 0.114 nan 8.250 nan 0.000 0.503 10 K N -0.386 120.023 120.400 0.016 0.000 2.373 10 K HA 0.109 4.430 4.320 0.001 0.000 0.202 10 K C 0.527 177.202 176.600 0.125 0.000 1.025 10 K CA 0.309 56.629 56.287 0.055 0.000 1.115 10 K CB 1.237 33.764 32.500 0.045 0.000 0.858 10 K HN 0.204 nan 8.250 nan 0.000 0.525 11 G N 1.510 110.376 108.800 0.110 0.000 2.160 11 G HA2 -0.330 3.631 3.960 0.001 0.000 0.251 11 G HA3 -0.330 3.631 3.960 0.001 0.000 0.251 11 G C 0.620 175.590 174.900 0.117 0.000 1.008 11 G CA 0.376 45.535 45.100 0.098 0.000 0.724 11 G HN 0.412 nan 8.290 nan 0.000 0.514 12 A N -1.092 121.831 122.820 0.172 0.000 2.348 12 A HA 0.686 5.007 4.320 0.001 0.000 0.224 12 A C 0.748 178.387 177.584 0.091 0.000 1.227 12 A CA 0.973 53.086 52.037 0.126 0.000 0.885 12 A CB 0.669 19.757 19.000 0.146 0.000 0.933 12 A HN 1.021 nan 8.150 nan 0.000 0.506 13 V N 1.409 121.395 119.914 0.120 0.000 2.540 13 V HA 0.404 4.525 4.120 0.001 0.000 0.302 13 V C 0.482 176.638 176.094 0.103 0.000 1.035 13 V CA -0.320 62.050 62.300 0.118 0.000 0.873 13 V CB 1.523 33.454 31.823 0.179 0.000 0.992 13 V HN 0.472 nan 8.190 nan 0.000 0.428 14 T N 3.201 117.804 114.554 0.083 0.000 2.849 14 T HA 0.515 4.865 4.350 0.001 0.000 0.284 14 T C -2.410 172.346 174.700 0.093 0.000 1.004 14 T CA -1.590 60.552 62.100 0.071 0.000 1.021 14 T CB 0.853 69.747 68.868 0.044 0.000 1.013 14 T HN 0.449 nan 8.240 nan 0.000 0.527 15 P HA 0.177 nan 4.420 nan 0.000 0.268 15 P C -0.343 177.004 177.300 0.078 0.000 1.208 15 P CA -0.502 62.651 63.100 0.089 0.000 0.777 15 P CB 0.208 31.948 31.700 0.067 0.000 0.875 16 V N 2.978 122.937 119.914 0.075 0.000 2.788 16 V HA -0.048 4.073 4.120 0.001 0.000 0.307 16 V C 0.876 176.979 176.094 0.014 0.000 1.069 16 V CA 0.799 63.102 62.300 0.005 0.000 1.173 16 V CB -0.285 31.515 31.823 -0.038 0.000 0.925 16 V HN 0.506 nan 8.190 nan 0.000 0.492 17 K N 2.916 123.318 120.400 0.003 0.000 2.280 17 K HA 0.509 4.830 4.320 0.001 0.000 0.234 17 K C -0.537 176.010 176.600 -0.088 0.000 1.028 17 K CA -1.017 55.288 56.287 0.031 0.000 0.882 17 K CB 1.147 33.759 32.500 0.187 0.000 1.194 17 K HN 0.559 nan 8.250 nan 0.000 0.458 18 N N 1.659 120.281 118.700 -0.130 0.000 2.461 18 N HA 0.020 4.760 4.740 0.001 0.000 0.284 18 N C -0.073 175.196 175.510 -0.402 0.000 1.049 18 N CA -0.257 52.677 53.050 -0.193 0.000 0.889 18 N CB 1.601 40.090 38.487 0.003 0.000 1.365 18 N HN 0.660 nan 8.380 nan 0.000 0.499 19 Q N 2.451 121.832 119.800 -0.698 0.000 2.472 19 Q HA 0.175 4.516 4.340 0.001 0.000 0.208 19 Q C 0.935 176.964 176.000 0.047 0.000 0.958 19 Q CA 0.547 55.942 55.803 -0.680 0.000 0.932 19 Q CB -0.025 28.270 28.738 -0.738 0.000 1.007 19 Q HN 0.699 nan 8.270 nan 0.000 0.508 20 G N 1.388 110.206 108.800 0.030 0.000 2.575 20 G HA2 -0.313 3.648 3.960 0.001 0.000 0.267 20 G HA3 -0.313 3.648 3.960 0.001 0.000 0.267 20 G C -0.241 174.674 174.900 0.024 0.000 1.264 20 G CA 0.048 45.185 45.100 0.062 0.000 0.935 20 G HN 0.373 nan 8.290 nan 0.000 0.568 21 S N -0.002 115.710 115.700 0.021 0.000 3.983 21 S HA 0.445 4.916 4.470 0.001 0.000 0.194 21 S C -0.041 174.582 174.600 0.038 0.000 1.464 21 S CA 0.502 58.704 58.200 0.003 0.000 1.021 21 S CB -0.402 62.790 63.200 -0.014 0.000 1.424 21 S HN 1.382 nan 8.310 nan 0.000 0.473 22 c N 0.917 119.567 118.600 0.083 0.000 2.752 22 c HA 0.664 5.235 4.570 0.001 0.000 0.360 22 c C 0.813 174.998 174.090 0.158 0.000 1.081 22 c CA -0.693 55.711 56.329 0.125 0.000 1.272 22 c CB 0.328 42.937 42.510 0.165 0.000 1.754 22 c HN 0.620 nan 8.230 nan 0.000 0.483 23 G N 4.126 113.029 108.800 0.172 0.000 3.102 23 G HA2 0.329 4.290 3.960 0.001 0.000 0.264 23 G HA3 0.329 4.290 3.960 0.001 0.000 0.264 23 G C 0.789 175.860 174.900 0.284 0.000 0.788 23 G CA 0.493 45.723 45.100 0.216 0.000 2.029 23 G HN 1.387 nan 8.290 nan 0.000 0.608 24 S N -1.257 114.542 115.700 0.165 0.000 2.602 24 S HA -0.011 4.460 4.470 0.001 0.000 0.240 24 S C 1.835 176.316 174.600 -0.198 0.000 0.992 24 S CA 0.070 58.207 58.200 -0.104 0.000 0.971 24 S CB -0.636 62.585 63.200 0.035 0.000 0.855 24 S HN 0.519 nan 8.310 nan 0.000 0.481 25 C N 1.084 120.375 119.300 -0.015 0.000 2.409 25 C HA -0.008 4.452 4.460 0.001 0.000 0.284 25 C C 2.601 177.576 174.990 -0.026 0.000 1.354 25 C CA -0.023 58.959 59.018 -0.059 0.000 1.787 25 C CB -2.167 25.446 27.740 -0.212 0.000 1.900 25 C HN 0.937 nan 8.230 nan 0.000 0.520 26 W N 2.305 123.636 121.300 0.052 0.000 2.402 26 W HA 0.061 4.722 4.660 0.002 0.000 0.286 26 W C 2.026 178.556 176.519 0.019 0.000 1.221 26 W CA 1.112 58.499 57.345 0.071 0.000 1.257 26 W CB -1.203 28.250 29.460 -0.012 0.000 1.120 26 W HN 0.384 nan 8.180 nan 0.000 0.551 27 A N 0.562 122.895 122.820 -0.813 0.000 1.903 27 A HA 0.042 4.363 4.320 0.001 0.000 0.213 27 A C 1.829 179.098 177.584 -0.525 0.000 1.185 27 A CA 0.823 52.352 52.037 -0.848 0.000 0.628 27 A CB -1.265 16.926 19.000 -1.348 0.000 0.830 27 A HN 0.135 nan 8.150 nan 0.000 0.446 28 F N 0.929 120.610 119.950 -0.449 0.000 2.134 28 F HA -0.134 4.393 4.527 0.001 0.000 0.299 28 F C 2.841 178.486 175.800 -0.258 0.000 1.097 28 F CA 1.688 59.485 58.000 -0.338 0.000 1.264 28 F CB -0.419 38.384 39.000 -0.329 0.000 1.001 28 F HN 0.132 nan 8.300 nan 0.000 0.479 29 S N -0.483 115.176 115.700 -0.068 0.000 2.343 29 S HA -0.214 4.256 4.470 0.001 0.000 0.219 29 S C 2.322 176.809 174.600 -0.187 0.000 1.033 29 S CA 2.035 60.157 58.200 -0.131 0.000 1.014 29 S CB -0.901 62.212 63.200 -0.146 0.000 0.915 29 S HN 0.578 nan 8.310 nan 0.000 0.435 30 T N 0.779 115.184 114.554 -0.249 0.000 2.684 30 T HA -0.066 4.284 4.350 0.001 0.000 0.267 30 T C 1.793 176.392 174.700 -0.167 0.000 1.036 30 T CA 1.447 63.340 62.100 -0.345 0.000 1.148 30 T CB -0.927 67.582 68.868 -0.599 0.000 0.863 30 T HN 0.158 nan 8.240 nan 0.000 0.436 31 V N 1.642 121.440 119.914 -0.194 0.000 2.343 31 V HA -0.165 3.956 4.120 0.001 0.000 0.247 31 V C 3.078 179.111 176.094 -0.102 0.000 1.051 31 V CA 1.995 64.201 62.300 -0.156 0.000 1.036 31 V CB -1.060 30.598 31.823 -0.274 0.000 0.654 31 V HN 0.660 nan 8.190 nan 0.000 0.451 32 S N 0.393 116.031 115.700 -0.103 0.000 2.370 32 S HA -0.236 4.235 4.470 0.001 0.000 0.226 32 S C 2.231 176.812 174.600 -0.032 0.000 1.033 32 S CA 2.425 60.592 58.200 -0.055 0.000 1.011 32 S CB -0.455 62.722 63.200 -0.040 0.000 0.852 32 S HN 0.862 nan 8.310 nan 0.000 0.457 33 T N -0.929 113.616 114.554 -0.015 0.000 2.951 33 T HA 0.046 4.397 4.350 0.001 0.000 0.268 33 T C 1.708 176.420 174.700 0.020 0.000 1.073 33 T CA 1.173 63.279 62.100 0.011 0.000 1.134 33 T CB -0.561 68.360 68.868 0.089 0.000 0.884 33 T HN 0.212 nan 8.240 nan 0.000 0.479 34 V N 1.804 121.746 119.914 0.046 0.000 2.379 34 V HA -0.095 4.026 4.120 0.001 0.000 0.245 34 V C 2.723 178.813 176.094 -0.006 0.000 1.044 34 V CA 1.763 64.087 62.300 0.040 0.000 1.036 34 V CB -0.623 31.235 31.823 0.058 0.000 0.664 34 V HN 0.556 nan 8.190 nan 0.000 0.453 35 E N 0.277 120.465 120.200 -0.020 0.000 2.058 35 E HA -0.187 4.164 4.350 0.001 0.000 0.194 35 E C 2.408 178.987 176.600 -0.036 0.000 0.997 35 E CA 1.705 58.090 56.400 -0.024 0.000 0.801 35 E CB -0.244 29.442 29.700 -0.023 0.000 0.746 35 E HN 0.507 nan 8.360 nan 0.000 0.450 36 S N 0.846 116.512 115.700 -0.058 0.000 2.355 36 S HA -0.141 4.330 4.470 0.001 0.000 0.222 36 S C 2.030 176.533 174.600 -0.163 0.000 1.031 36 S CA 0.721 58.852 58.200 -0.116 0.000 0.993 36 S CB -0.172 62.923 63.200 -0.174 0.000 0.859 36 S HN 0.148 nan 8.310 nan 0.000 0.453 37 I N 2.757 123.243 120.570 -0.140 0.000 2.361 37 I HA -0.131 4.040 4.170 0.001 0.000 0.251 37 I C 1.847 177.914 176.117 -0.083 0.000 1.133 37 I CA 1.042 62.261 61.300 -0.135 0.000 1.413 37 I CB -0.536 37.413 38.000 -0.084 0.000 1.073 37 I HN 0.181 nan 8.210 nan 0.000 0.424 38 N N -0.149 118.520 118.700 -0.052 0.000 2.142 38 N HA -0.246 4.495 4.740 0.001 0.000 0.186 38 N C 1.955 177.449 175.510 -0.026 0.000 1.023 38 N CA 1.357 54.389 53.050 -0.029 0.000 0.852 38 N CB -0.264 38.214 38.487 -0.015 0.000 0.998 38 N HN 0.372 nan 8.380 nan 0.000 0.424 39 Q N 0.437 120.218 119.800 -0.032 0.000 2.079 39 Q HA -0.052 4.289 4.340 0.001 0.000 0.200 39 Q C 2.057 178.051 176.000 -0.010 0.000 0.974 39 Q CA 1.057 56.854 55.803 -0.011 0.000 0.840 39 Q CB -0.193 28.546 28.738 0.001 0.000 0.898 39 Q HN 0.544 nan 8.270 nan 0.000 0.430 40 I N 0.516 121.054 120.570 -0.054 0.000 2.226 40 I HA -0.283 3.887 4.170 0.001 0.000 0.245 40 I C 2.456 178.564 176.117 -0.015 0.000 1.100 40 I CA 1.033 62.305 61.300 -0.046 0.000 1.374 40 I CB -0.169 37.724 38.000 -0.179 0.000 1.057 40 I HN 0.082 nan 8.210 nan 0.000 0.413 41 R N 0.082 120.566 120.500 -0.027 0.000 2.100 41 R HA -0.014 4.327 4.340 0.001 0.000 0.220 41 R C 2.190 178.490 176.300 0.000 0.000 1.091 41 R CA 1.846 57.939 56.100 -0.011 0.000 0.986 41 R CB -0.650 29.640 30.300 -0.017 0.000 0.888 41 R HN 0.461 nan 8.270 nan 0.000 0.444 42 T N -4.437 110.117 114.554 0.000 0.000 2.971 42 T HA 0.223 4.574 4.350 0.001 0.000 0.252 42 T C 1.342 176.049 174.700 0.012 0.000 1.022 42 T CA 0.744 62.847 62.100 0.006 0.000 0.980 42 T CB 0.843 69.713 68.868 0.004 0.000 1.044 42 T HN 0.328 nan 8.240 nan 0.000 0.501 43 G N 1.913 110.723 108.800 0.016 0.000 2.176 43 G HA2 -0.219 3.742 3.960 0.001 0.000 0.253 43 G HA3 -0.219 3.742 3.960 0.001 0.000 0.253 43 G C -0.181 174.732 174.900 0.022 0.000 0.979 43 G CA -0.075 45.039 45.100 0.024 0.000 0.641 43 G HN 0.632 nan 8.290 nan 0.000 0.530 44 N N 0.210 118.919 118.700 0.016 0.000 2.419 44 N HA 0.530 5.271 4.740 0.001 0.000 0.277 44 N C -0.773 174.746 175.510 0.015 0.000 1.006 44 N CA -0.422 52.637 53.050 0.016 0.000 0.923 44 N CB 2.108 40.603 38.487 0.012 0.000 1.140 44 N HN 0.241 nan 8.380 nan 0.000 0.488 45 L N 3.911 125.146 121.223 0.020 0.000 2.257 45 L HA 0.558 4.898 4.340 0.001 0.000 0.290 45 L C -0.872 176.009 176.870 0.018 0.000 1.044 45 L CA -0.205 54.647 54.840 0.021 0.000 0.810 45 L CB 0.188 42.266 42.059 0.031 0.000 1.193 45 L HN 0.442 nan 8.230 nan 0.000 0.425 46 I N 3.366 123.943 120.570 0.012 0.000 2.533 46 I HA 0.296 4.467 4.170 0.001 0.000 0.290 46 I C -0.194 175.925 176.117 0.004 0.000 1.056 46 I CA -0.648 60.659 61.300 0.010 0.000 1.057 46 I CB 2.164 40.169 38.000 0.008 0.000 1.240 46 I HN 0.504 nan 8.210 nan 0.000 0.423 47 S N 6.513 122.216 115.700 0.005 0.000 2.474 47 S HA 0.585 5.055 4.470 0.001 0.000 0.276 47 S C -0.380 174.208 174.600 -0.020 0.000 1.227 47 S CA -0.428 57.768 58.200 -0.007 0.000 1.050 47 S CB 0.102 63.306 63.200 0.005 0.000 0.939 47 S HN 0.381 nan 8.310 nan 0.000 0.490 48 L N 3.220 124.413 121.223 -0.050 0.000 2.365 48 L HA 0.525 4.865 4.340 0.001 0.000 0.267 48 L C 0.645 177.445 176.870 -0.118 0.000 1.033 48 L CA -0.865 53.938 54.840 -0.063 0.000 0.802 48 L CB 1.377 43.399 42.059 -0.061 0.000 1.267 48 L HN 0.523 nan 8.230 nan 0.000 0.457 49 S N -0.245 115.387 115.700 -0.112 0.000 2.422 49 S HA 0.110 4.581 4.470 0.001 0.000 0.283 49 S C 0.598 175.010 174.600 -0.314 0.000 1.163 49 S CA -0.480 57.613 58.200 -0.177 0.000 1.054 49 S CB 0.440 63.561 63.200 -0.131 0.000 0.967 49 S HN 0.593 nan 8.310 nan 0.000 0.499 50 E N 3.198 123.126 120.200 -0.452 0.000 2.158 50 E HA -0.059 4.292 4.350 0.001 0.000 0.191 50 E C 1.858 178.204 176.600 -0.423 0.000 0.982 50 E CA 0.586 56.601 56.400 -0.641 0.000 0.823 50 E CB -0.089 28.818 29.700 -1.323 0.000 0.766 50 E HN 0.688 nan 8.360 nan 0.000 0.468 51 Q N 1.010 120.656 119.800 -0.256 0.000 2.170 51 Q HA -0.190 4.150 4.340 0.001 0.000 0.203 51 Q C 1.889 177.551 176.000 -0.563 0.000 0.976 51 Q CA 1.616 57.284 55.803 -0.225 0.000 0.858 51 Q CB -0.042 28.645 28.738 -0.084 0.000 0.907 51 Q HN 0.387 nan 8.270 nan 0.000 0.433 52 E N -0.648 119.049 120.200 -0.839 0.000 2.077 52 E HA -0.184 4.167 4.350 0.001 0.000 0.193 52 E C 1.714 178.088 176.600 -0.377 0.000 0.989 52 E CA 1.197 57.106 56.400 -0.819 0.000 0.800 52 E CB -0.089 29.319 29.700 -0.487 0.000 0.746 52 E HN 0.439 nan 8.360 nan 0.000 0.452 53 L N 0.170 121.206 121.223 -0.313 0.000 2.072 53 L HA -0.135 4.206 4.340 0.001 0.000 0.205 53 L C 2.571 179.372 176.870 -0.115 0.000 1.079 53 L CA 0.619 55.302 54.840 -0.262 0.000 0.752 53 L CB -0.514 41.425 42.059 -0.200 0.000 0.906 53 L HN 0.102 nan 8.230 nan 0.000 0.436 54 V N 0.263 120.087 119.914 -0.150 0.000 2.332 54 V HA -0.301 3.820 4.120 0.001 0.000 0.248 54 V C 2.081 178.193 176.094 0.030 0.000 1.055 54 V CA 2.034 64.351 62.300 0.029 0.000 1.038 54 V CB -0.498 31.321 31.823 -0.007 0.000 0.651 54 V HN 0.452 nan 8.190 nan 0.000 0.450 55 D N -1.066 119.302 120.400 -0.054 0.000 2.183 55 D HA -0.051 4.590 4.640 0.001 0.000 0.205 55 D C 1.958 178.233 176.300 -0.043 0.000 0.962 55 D CA 1.471 55.467 54.000 -0.007 0.000 0.849 55 D CB -0.177 40.669 40.800 0.077 0.000 0.978 55 D HN 0.493 nan 8.370 nan 0.000 0.488 56 c N 0.373 118.889 118.600 -0.140 0.000 2.674 56 c HA 0.104 4.675 4.570 0.001 0.000 0.276 56 c C 1.071 174.892 174.090 -0.449 0.000 1.300 56 c CA -0.781 55.427 56.329 -0.202 0.000 1.732 56 c CB -0.125 42.334 42.510 -0.085 0.000 2.076 56 c HN 0.136 nan 8.230 nan 0.000 0.548 57 D N 1.758 121.797 120.400 -0.600 0.000 2.545 57 D HA 0.045 4.686 4.640 0.001 0.000 0.227 57 D C 1.341 177.460 176.300 -0.302 0.000 1.150 57 D CA 0.260 53.918 54.000 -0.570 0.000 1.046 57 D CB 0.122 40.715 40.800 -0.344 0.000 1.098 57 D HN 0.178 nan 8.370 nan 0.000 0.502 58 K N 1.534 121.790 120.400 -0.241 0.000 2.211 58 K HA -0.143 4.178 4.320 0.001 0.000 0.204 58 K C 1.598 177.997 176.600 -0.336 0.000 1.047 58 K CA 0.637 56.791 56.287 -0.223 0.000 0.935 58 K CB 0.095 32.510 32.500 -0.142 0.000 0.728 58 K HN 0.394 nan 8.250 nan 0.000 0.452 59 K N 0.476 120.645 120.400 -0.385 0.000 2.283 59 K HA -0.028 4.293 4.320 0.001 0.000 0.202 59 K C 0.705 176.881 176.600 -0.707 0.000 1.048 59 K CA 0.455 56.392 56.287 -0.582 0.000 0.948 59 K CB 0.132 32.166 32.500 -0.776 0.000 0.742 59 K HN 0.128 nan 8.250 nan 0.000 0.458 60 N N -0.021 118.284 118.700 -0.658 0.000 2.491 60 N HA 0.098 4.839 4.740 0.001 0.000 0.279 60 N C -0.434 174.534 175.510 -0.903 0.000 1.236 60 N CA -0.134 52.397 53.050 -0.866 0.000 0.982 60 N CB 0.767 38.533 38.487 -1.202 0.000 1.194 60 N HN 0.039 nan 8.380 nan 0.000 0.582 61 H N -0.512 118.334 119.070 -0.373 0.000 2.474 61 H HA 0.371 4.928 4.556 0.001 0.000 0.250 61 H C 1.278 176.627 175.328 0.036 0.000 1.307 61 H CA -0.035 55.929 56.048 -0.139 0.000 1.058 61 H CB -0.102 29.587 29.762 -0.120 0.000 1.693 61 H HN 0.831 nan 8.280 nan 0.000 0.552 62 G N 0.229 109.162 108.800 0.221 0.000 2.698 62 G HA2 -0.439 3.522 3.960 0.001 0.000 0.337 62 G HA3 -0.439 3.522 3.960 0.001 0.000 0.337 62 G C 1.410 176.570 174.900 0.434 0.000 1.286 62 G CA 0.723 46.030 45.100 0.346 0.000 1.000 62 G HN 0.558 nan 8.290 nan 0.000 0.547 63 c N 1.018 119.776 118.600 0.265 0.000 2.576 63 c HA 0.391 4.962 4.570 0.001 0.000 0.267 63 c C 2.543 176.762 174.090 0.215 0.000 1.364 63 c CA 0.750 57.222 56.329 0.238 0.000 1.723 63 c CB -1.669 40.927 42.510 0.143 0.000 1.778 63 c HN 0.412 nan 8.230 nan 0.000 0.572 64 L N 0.573 121.919 121.223 0.206 0.000 2.607 64 L HA 0.332 4.673 4.340 0.001 0.000 0.228 64 L C 1.232 178.174 176.870 0.119 0.000 1.123 64 L CA 0.602 55.518 54.840 0.125 0.000 0.890 64 L CB -0.387 41.710 42.059 0.063 0.000 1.103 64 L HN 0.523 nan 8.230 nan 0.000 0.468 65 G N -0.801 108.130 108.800 0.218 0.000 2.381 65 G HA2 0.319 4.280 3.960 0.001 0.000 0.672 65 G HA3 0.319 4.280 3.960 0.001 0.000 0.672 65 G C -0.756 173.938 174.900 -0.343 0.000 1.324 65 G CA -0.550 44.612 45.100 0.104 0.000 0.975 65 G HN 0.320 nan 8.290 nan 0.000 0.593 66 G N -1.512 106.919 108.800 -0.614 0.000 2.451 66 G HA2 0.926 4.887 3.960 0.001 0.000 0.292 66 G HA3 0.926 4.887 3.960 0.001 0.000 0.292 66 G C -0.650 173.918 174.900 -0.553 0.000 1.427 66 G CA 0.797 45.293 45.100 -1.007 0.000 0.792 66 G HN 2.307 nan 8.290 nan 0.000 0.498 67 A N -0.743 121.807 122.820 -0.450 0.000 2.355 67 A HA 0.800 5.121 4.320 0.001 0.000 0.324 67 A C 0.655 178.043 177.584 -0.326 0.000 1.117 67 A CA -0.748 51.022 52.037 -0.444 0.000 0.785 67 A CB 0.722 19.433 19.000 -0.482 0.000 1.254 67 A HN 0.731 nan 8.150 nan 0.000 0.453 68 F N 1.396 121.156 119.950 -0.316 0.000 2.065 68 F HA -0.250 4.278 4.527 0.001 0.000 0.298 68 F C 2.622 178.060 175.800 -0.605 0.000 1.112 68 F CA 1.769 59.506 58.000 -0.438 0.000 1.212 68 F CB -0.411 38.342 39.000 -0.412 0.000 0.975 68 F HN 0.506 nan 8.300 nan 0.000 0.476 69 V N -1.777 117.806 119.914 -0.551 0.000 2.324 69 V HA -0.308 3.813 4.120 0.001 0.000 0.250 69 V C 2.034 177.892 176.094 -0.393 0.000 1.060 69 V CA 1.682 63.558 62.300 -0.706 0.000 1.042 69 V CB -1.299 30.107 31.823 -0.696 0.000 0.650 69 V HN 0.173 nan 8.190 nan 0.000 0.450 70 F N 1.674 121.496 119.950 -0.213 0.000 2.325 70 F HA 0.291 4.819 4.527 0.001 0.000 0.299 70 F C 2.636 178.395 175.800 -0.070 0.000 1.090 70 F CA 0.586 58.504 58.000 -0.138 0.000 1.392 70 F CB -1.324 37.556 39.000 -0.199 0.000 1.053 70 F HN 0.266 nan 8.300 nan 0.000 0.521 71 A N -0.865 121.994 122.820 0.066 0.000 1.872 71 A HA -0.161 4.160 4.320 0.001 0.000 0.214 71 A C 2.092 179.729 177.584 0.087 0.000 1.187 71 A CA 1.137 53.244 52.037 0.117 0.000 0.614 71 A CB -1.310 17.752 19.000 0.103 0.000 0.826 71 A HN 0.402 nan 8.150 nan 0.000 0.442 72 Y N -0.837 119.438 120.300 -0.042 0.000 2.181 72 Y HA -0.254 4.297 4.550 0.001 0.000 0.288 72 Y C 2.854 178.770 175.900 0.026 0.000 1.146 72 Y CA 1.384 59.435 58.100 -0.081 0.000 1.164 72 Y CB -0.096 38.145 38.460 -0.365 0.000 0.982 72 Y HN 0.362 nan 8.280 nan 0.000 0.515 73 Q N -0.094 119.824 119.800 0.195 0.000 2.124 73 Q HA -0.247 4.094 4.340 0.001 0.000 0.202 73 Q C 1.979 178.089 176.000 0.183 0.000 0.977 73 Q CA 1.834 57.777 55.803 0.235 0.000 0.850 73 Q CB -0.760 28.136 28.738 0.262 0.000 0.901 73 Q HN 0.637 nan 8.270 nan 0.000 0.429 74 Y N -0.012 120.350 120.300 0.102 0.000 2.145 74 Y HA -0.175 4.376 4.550 0.001 0.000 0.286 74 Y C 1.716 177.657 175.900 0.069 0.000 1.145 74 Y CA 1.838 59.979 58.100 0.069 0.000 1.148 74 Y CB -0.273 38.221 38.460 0.056 0.000 0.981 74 Y HN 0.155 nan 8.280 nan 0.000 0.507 75 I N -0.124 120.408 120.570 -0.064 0.000 2.286 75 I HA -0.322 3.848 4.170 0.001 0.000 0.248 75 I C 2.292 178.333 176.117 -0.127 0.000 1.115 75 I CA 1.545 62.760 61.300 -0.141 0.000 1.392 75 I CB -0.390 37.654 38.000 0.074 0.000 1.065 75 I HN 0.273 nan 8.210 nan 0.000 0.418 76 I N 0.666 121.225 120.570 -0.019 0.000 2.163 76 I HA -0.261 3.910 4.170 0.001 0.000 0.240 76 I C 2.223 178.309 176.117 -0.051 0.000 1.081 76 I CA 1.237 62.536 61.300 -0.001 0.000 1.353 76 I CB -0.531 37.514 38.000 0.075 0.000 1.054 76 I HN 0.264 nan 8.210 nan 0.000 0.407 77 N N 0.947 119.608 118.700 -0.064 0.000 2.104 77 N HA -0.229 4.512 4.740 0.001 0.000 0.190 77 N C 1.560 176.990 175.510 -0.134 0.000 1.024 77 N CA 1.249 54.257 53.050 -0.071 0.000 0.853 77 N CB -0.778 37.688 38.487 -0.035 0.000 1.008 77 N HN 0.402 nan 8.380 nan 0.000 0.424 78 N N 0.443 118.970 118.700 -0.288 0.000 2.459 78 N HA -0.106 4.635 4.740 0.001 0.000 0.181 78 N C 0.691 176.104 175.510 -0.162 0.000 1.046 78 N CA 1.006 53.878 53.050 -0.296 0.000 0.904 78 N CB 0.176 38.282 38.487 -0.634 0.000 0.964 78 N HN 0.308 nan 8.380 nan 0.000 0.444 79 G N -0.492 108.231 108.800 -0.129 0.000 2.143 79 G HA2 -0.125 3.836 3.960 0.001 0.000 0.249 79 G HA3 -0.125 3.836 3.960 0.001 0.000 0.249 79 G C 0.299 175.164 174.900 -0.058 0.000 0.981 79 G CA 0.377 45.435 45.100 -0.070 0.000 0.665 79 G HN 0.845 nan 8.290 nan 0.000 0.528 80 G N -1.394 107.356 108.800 -0.083 0.000 2.361 80 G HA2 0.497 4.458 3.960 0.001 0.000 0.305 80 G HA3 0.497 4.458 3.960 0.001 0.000 0.305 80 G C -1.200 173.677 174.900 -0.038 0.000 1.367 80 G CA -0.116 44.958 45.100 -0.044 0.000 0.951 80 G HN 1.408 nan 8.290 nan 0.000 0.615 81 I N -0.117 120.454 120.570 0.001 0.000 2.730 81 I HA 0.568 4.739 4.170 0.001 0.000 0.298 81 I C -1.010 175.129 176.117 0.037 0.000 1.089 81 I CA -0.954 60.363 61.300 0.028 0.000 1.041 81 I CB 2.094 40.109 38.000 0.024 0.000 1.235 81 I HN 0.631 nan 8.210 nan 0.000 0.423 82 D N 2.876 123.314 120.400 0.063 0.000 2.451 82 D HA 0.312 4.953 4.640 0.001 0.000 0.259 82 D C -0.447 175.884 176.300 0.052 0.000 1.201 82 D CA 0.084 54.131 54.000 0.079 0.000 1.028 82 D CB 1.653 42.549 40.800 0.161 0.000 1.095 82 D HN 0.623 nan 8.370 nan 0.000 0.539 83 T N -1.280 113.310 114.554 0.060 0.000 2.874 83 T HA 0.142 4.493 4.350 0.001 0.000 0.281 83 T C 1.030 175.762 174.700 0.054 0.000 0.994 83 T CA -0.425 61.700 62.100 0.040 0.000 1.015 83 T CB 1.358 70.248 68.868 0.038 0.000 1.028 83 T HN 0.252 nan 8.240 nan 0.000 0.523 84 Q N 1.147 120.964 119.800 0.028 0.000 2.124 84 Q HA -0.013 4.327 4.340 0.001 0.000 0.202 84 Q C 2.337 178.381 176.000 0.075 0.000 0.977 84 Q CA 2.171 57.996 55.803 0.036 0.000 0.850 84 Q CB -1.014 27.733 28.738 0.014 0.000 0.901 84 Q HN 0.926 nan 8.270 nan 0.000 0.429 85 A N 0.125 122.982 122.820 0.062 0.000 1.930 85 A HA -0.189 4.132 4.320 0.001 0.000 0.217 85 A C 1.787 179.412 177.584 0.068 0.000 1.175 85 A CA 1.694 53.767 52.037 0.061 0.000 0.627 85 A CB -0.670 18.356 19.000 0.045 0.000 0.815 85 A HN 0.621 nan 8.150 nan 0.000 0.443 86 N N -2.910 115.837 118.700 0.078 0.000 2.300 86 N HA -0.007 4.734 4.740 0.001 0.000 0.179 86 N C -0.083 175.491 175.510 0.108 0.000 1.016 86 N CA 0.651 53.745 53.050 0.073 0.000 0.876 86 N CB 0.051 38.581 38.487 0.071 0.000 0.979 86 N HN 0.588 nan 8.380 nan 0.000 0.432 87 Y N 1.203 121.514 120.300 0.018 0.000 2.592 87 Y HA 0.309 4.860 4.550 0.001 0.000 0.354 87 Y C -2.708 173.211 175.900 0.031 0.000 1.063 87 Y CA -2.652 55.461 58.100 0.021 0.000 1.205 87 Y CB 1.207 39.679 38.460 0.019 0.000 1.106 87 Y HN -0.075 nan 8.280 nan 0.000 0.649 88 P HA -0.116 nan 4.420 nan 0.000 0.267 88 P C -1.134 176.305 177.300 0.233 0.000 1.200 88 P CA 0.516 63.736 63.100 0.199 0.000 0.772 88 P CB 0.494 32.275 31.700 0.134 0.000 0.855 89 Y N 2.696 123.037 120.300 0.069 0.000 2.335 89 Y HA 0.119 4.669 4.550 0.001 0.000 0.331 89 Y C 1.257 177.205 175.900 0.079 0.000 1.094 89 Y CA 0.225 58.361 58.100 0.059 0.000 1.253 89 Y CB 0.756 39.269 38.460 0.088 0.000 1.203 89 Y HN 0.270 nan 8.280 nan 0.000 0.508 90 K N 4.609 124.732 120.400 -0.462 0.000 2.402 90 K HA 0.273 4.594 4.320 0.001 0.000 0.204 90 K C 0.713 176.995 176.600 -0.530 0.000 1.056 90 K CA 0.504 56.580 56.287 -0.353 0.000 1.069 90 K CB 0.837 33.245 32.500 -0.153 0.000 0.888 90 K HN 0.829 nan 8.250 nan 0.000 0.546 91 A N 1.398 123.529 122.820 -1.149 0.000 2.847 91 A HA -0.168 4.153 4.320 0.001 0.000 0.263 91 A C 0.330 177.766 177.584 -0.246 0.000 1.391 91 A CA 1.090 52.726 52.037 -0.669 0.000 0.866 91 A CB -2.374 16.461 19.000 -0.276 0.000 1.057 91 A HN 0.347 nan 8.150 nan 0.000 0.673 92 V N -3.575 116.208 119.914 -0.218 0.000 2.969 92 V HA 0.724 4.845 4.120 0.001 0.000 0.304 92 V C -0.521 175.545 176.094 -0.047 0.000 1.192 92 V CA -0.155 62.096 62.300 -0.082 0.000 0.962 92 V CB 1.701 33.487 31.823 -0.063 0.000 1.045 92 V HN 0.981 nan 8.190 nan 0.000 0.428 93 Q N 1.802 121.605 119.800 0.004 0.000 2.314 93 Q HA 0.672 5.013 4.340 0.001 0.000 0.258 93 Q C 0.105 176.119 176.000 0.022 0.000 0.954 93 Q CA 0.519 56.337 55.803 0.026 0.000 0.890 93 Q CB 1.339 30.108 28.738 0.052 0.000 1.210 93 Q HN 1.310 nan 8.270 nan 0.000 0.410 94 G N 3.379 112.201 108.800 0.037 0.000 2.949 94 G HA2 0.550 4.511 3.960 0.001 0.000 0.285 94 G HA3 0.550 4.511 3.960 0.001 0.000 0.285 94 G C -2.855 172.077 174.900 0.054 0.000 1.395 94 G CA -1.378 43.746 45.100 0.040 0.000 0.901 94 G HN 0.528 nan 8.290 nan 0.000 0.519 95 P HA 0.209 nan 4.420 nan 0.000 0.268 95 P C 0.142 177.493 177.300 0.086 0.000 1.204 95 P CA -0.280 62.848 63.100 0.047 0.000 0.768 95 P CB 0.724 32.440 31.700 0.026 0.000 0.842 96 c N 5.129 123.781 118.600 0.088 0.000 2.657 96 c HA 0.078 4.649 4.570 0.001 0.000 0.404 96 c C 0.420 174.587 174.090 0.129 0.000 1.369 96 c CA 0.061 56.475 56.329 0.142 0.000 1.665 96 c CB -1.770 40.799 42.510 0.099 0.000 2.453 96 c HN 0.516 nan 8.230 nan 0.000 0.599 97 Q N 3.773 123.670 119.800 0.162 0.000 2.256 97 Q HA 0.563 4.903 4.340 0.001 0.000 0.232 97 Q C 0.252 176.285 176.000 0.055 0.000 0.965 97 Q CA -0.437 55.359 55.803 -0.011 0.000 0.908 97 Q CB 1.275 29.813 28.738 -0.334 0.000 1.209 97 Q HN 0.928 nan 8.270 nan 0.000 0.489 98 A N 0.729 123.549 122.820 -0.000 0.000 2.440 98 A HA 0.542 4.863 4.320 0.001 0.000 0.251 98 A C -0.598 177.010 177.584 0.039 0.000 1.089 98 A CA 0.110 52.167 52.037 0.034 0.000 0.779 98 A CB 0.096 19.101 19.000 0.008 0.000 1.022 98 A HN 0.655 nan 8.150 nan 0.000 0.492 99 A N 1.964 124.847 122.820 0.105 0.000 2.413 99 A HA 0.725 5.046 4.320 0.001 0.000 0.307 99 A C 0.169 177.807 177.584 0.090 0.000 1.087 99 A CA -0.378 51.742 52.037 0.137 0.000 0.750 99 A CB 1.215 20.390 19.000 0.291 0.000 1.296 99 A HN 1.024 nan 8.150 nan 0.000 0.423 100 S N -0.191 115.556 115.700 0.078 0.000 2.565 100 S HA 0.311 4.781 4.470 0.001 0.000 0.274 100 S C -0.065 174.565 174.600 0.050 0.000 1.309 100 S CA -0.294 57.936 58.200 0.050 0.000 1.043 100 S CB 0.139 63.363 63.200 0.040 0.000 0.939 100 S HN 0.451 nan 8.310 nan 0.000 0.504 101 K N 3.884 124.302 120.400 0.030 0.000 2.229 101 K HA 0.245 4.566 4.320 0.001 0.000 0.247 101 K C 0.583 177.192 176.600 0.015 0.000 1.117 101 K CA -0.309 55.989 56.287 0.018 0.000 1.036 101 K CB 0.611 33.113 32.500 0.004 0.000 1.654 101 K HN 0.343 nan 8.250 nan 0.000 0.405 102 V N 1.119 121.045 119.914 0.020 0.000 2.379 102 V HA -0.047 4.074 4.120 0.001 0.000 0.243 102 V C 0.829 176.929 176.094 0.010 0.000 1.035 102 V CA 0.765 63.075 62.300 0.017 0.000 1.035 102 V CB 0.264 32.099 31.823 0.021 0.000 0.673 102 V HN 0.304 nan 8.190 nan 0.000 0.457 103 V N 0.708 120.628 119.914 0.009 0.000 2.604 103 V HA 0.652 4.773 4.120 0.001 0.000 0.305 103 V C -0.446 175.651 176.094 0.004 0.000 1.043 103 V CA -0.315 61.988 62.300 0.005 0.000 0.888 103 V CB 1.979 33.804 31.823 0.004 0.000 0.995 103 V HN 0.478 nan 8.190 nan 0.000 0.429 104 S N 4.580 120.281 115.700 0.002 0.000 2.599 104 S HA 0.878 5.349 4.470 0.001 0.000 0.287 104 S C -0.659 173.944 174.600 0.006 0.000 1.105 104 S CA -0.814 57.386 58.200 0.001 0.000 0.899 104 S CB 2.268 65.465 63.200 -0.006 0.000 1.100 104 S HN 0.789 nan 8.310 nan 0.000 0.482 105 I N -1.916 118.662 120.570 0.013 0.000 3.108 105 I HA 0.629 4.800 4.170 0.001 0.000 0.312 105 I C -0.705 175.418 176.117 0.010 0.000 1.095 105 I CA -1.014 60.295 61.300 0.014 0.000 1.000 105 I CB 1.827 39.845 38.000 0.031 0.000 1.229 105 I HN 0.457 nan 8.210 nan 0.000 0.454 106 D N 1.367 121.767 120.400 0.001 0.000 2.423 106 D HA 0.331 4.972 4.640 0.001 0.000 0.212 106 D C 0.630 176.920 176.300 -0.015 0.000 1.060 106 D CA 0.573 54.569 54.000 -0.007 0.000 0.872 106 D CB 1.694 42.486 40.800 -0.014 0.000 1.012 106 D HN 0.873 nan 8.370 nan 0.000 0.503 107 G N 0.076 108.864 108.800 -0.020 0.000 2.428 107 G HA2 0.426 4.386 3.960 0.001 0.000 0.305 107 G HA3 0.426 4.386 3.960 0.001 0.000 0.305 107 G C -2.124 172.739 174.900 -0.061 0.000 1.260 107 G CA -0.718 44.346 45.100 -0.060 0.000 0.853 107 G HN 0.096 nan 8.290 nan 0.000 0.480 108 Y N -1.236 118.938 120.300 -0.210 0.000 2.624 108 Y HA 0.789 5.340 4.550 0.001 0.000 0.334 108 Y C -1.175 174.546 175.900 -0.298 0.000 1.155 108 Y CA -1.427 56.451 58.100 -0.371 0.000 1.046 108 Y CB 1.132 39.252 38.460 -0.567 0.000 1.316 108 Y HN 0.603 nan 8.280 nan 0.000 0.457 109 N N 0.138 118.617 118.700 -0.369 0.000 2.229 109 N HA 0.605 5.346 4.740 0.001 0.000 0.298 109 N C -1.084 174.232 175.510 -0.323 0.000 1.114 109 N CA -0.937 51.846 53.050 -0.445 0.000 0.776 109 N CB 2.559 40.633 38.487 -0.688 0.000 1.501 109 N HN 1.078 nan 8.380 nan 0.000 0.474 110 G N 0.270 108.974 108.800 -0.161 0.000 2.412 110 G HA2 0.502 4.462 3.960 0.001 0.000 0.318 110 G HA3 0.502 4.462 3.960 0.001 0.000 0.318 110 G C -0.383 174.376 174.900 -0.235 0.000 1.146 110 G CA -0.271 44.626 45.100 -0.339 0.000 0.882 110 G HN 0.282 nan 8.290 nan 0.000 0.501 111 V N 2.465 122.280 119.914 -0.164 0.000 2.532 111 V HA 0.308 4.429 4.120 0.001 0.000 0.295 111 V C -1.880 174.201 176.094 -0.023 0.000 1.041 111 V CA -1.468 60.833 62.300 0.002 0.000 0.926 111 V CB 1.903 33.784 31.823 0.097 0.000 0.992 111 V HN 0.578 nan 8.190 nan 0.000 0.457 112 P HA 0.025 nan 4.420 nan 0.000 0.264 112 P C -0.639 176.722 177.300 0.100 0.000 1.183 112 P CA 0.131 63.176 63.100 -0.093 0.000 0.763 112 P CB 0.076 31.751 31.700 -0.041 0.000 0.807 113 F N 2.212 122.140 119.950 -0.036 0.000 2.471 113 F HA 0.074 4.602 4.527 0.001 0.000 0.353 113 F C 1.099 176.899 175.800 -0.000 0.000 1.113 113 F CA -1.505 56.480 58.000 -0.025 0.000 1.262 113 F CB -0.842 38.145 39.000 -0.021 0.000 1.146 113 F HN 0.436 nan 8.300 nan 0.000 0.578 114 c N 2.885 121.606 118.600 0.202 0.000 3.899 114 c HA -0.247 4.324 4.570 0.001 0.000 0.297 114 c C 0.321 174.480 174.090 0.115 0.000 1.371 114 c CA 0.163 56.568 56.329 0.126 0.000 2.088 114 c CB -2.471 40.105 42.510 0.109 0.000 1.346 114 c HN 0.751 nan 8.230 nan 0.000 0.658 115 N N -0.034 118.738 118.700 0.120 0.000 2.707 115 N HA 0.158 4.899 4.740 0.001 0.000 0.249 115 N C 0.784 176.371 175.510 0.129 0.000 1.299 115 N CA -0.416 52.695 53.050 0.102 0.000 0.769 115 N CB 0.738 39.273 38.487 0.080 0.000 1.236 115 N HN 0.595 nan 8.380 nan 0.000 0.524 119 L N 0.078 121.383 121.223 0.135 0.000 2.093 119 L HA -0.065 4.275 4.340 0.001 0.000 0.208 119 L C 2.183 179.181 176.870 0.214 0.000 1.085 119 L CA 2.439 57.353 54.840 0.123 0.000 0.755 119 L CB -0.613 41.474 42.059 0.046 0.000 0.904 119 L HN 0.445 nan 8.230 nan 0.000 0.435 120 K N -0.901 119.682 120.400 0.304 0.000 2.057 120 K HA -0.261 4.059 4.320 0.001 0.000 0.207 120 K C 2.228 178.920 176.600 0.153 0.000 1.049 120 K CA 1.788 58.179 56.287 0.172 0.000 0.931 120 K CB -0.189 32.186 32.500 -0.208 0.000 0.714 120 K HN 0.534 nan 8.250 nan 0.000 0.440 121 Q N -0.163 119.699 119.800 0.103 0.000 2.084 121 Q HA -0.180 4.161 4.340 0.001 0.000 0.202 121 Q C 1.836 177.884 176.000 0.081 0.000 0.978 121 Q CA 1.589 57.447 55.803 0.092 0.000 0.844 121 Q CB -0.151 28.622 28.738 0.058 0.000 0.898 121 Q HN 0.435 nan 8.270 nan 0.000 0.426 122 A N -0.158 122.695 122.820 0.055 0.000 1.873 122 A HA -0.111 4.210 4.320 0.001 0.000 0.215 122 A C 2.180 179.758 177.584 -0.011 0.000 1.186 122 A CA 1.420 53.404 52.037 -0.088 0.000 0.616 122 A CB -0.713 18.260 19.000 -0.045 0.000 0.823 122 A HN 0.298 nan 8.150 nan 0.000 0.442 123 V N 0.055 120.074 119.914 0.174 0.000 2.594 123 V HA -0.239 3.882 4.120 0.001 0.000 0.253 123 V C 2.932 179.317 176.094 0.485 0.000 1.069 123 V CA 1.723 64.223 62.300 0.333 0.000 1.082 123 V CB -1.143 30.985 31.823 0.507 0.000 0.680 123 V HN 0.604 nan 8.190 nan 0.000 0.469 124 A N -0.596 122.482 122.820 0.430 0.000 2.067 124 A HA -0.087 4.234 4.320 0.001 0.000 0.219 124 A C 2.280 180.094 177.584 0.383 0.000 1.158 124 A CA 1.763 54.018 52.037 0.365 0.000 0.661 124 A CB -0.288 18.888 19.000 0.293 0.000 0.801 124 A HN 0.382 nan 8.150 nan 0.000 0.452 125 V N -0.301 119.768 119.914 0.259 0.000 2.685 125 V HA 0.072 4.193 4.120 0.001 0.000 0.244 125 V C 0.617 176.725 176.094 0.023 0.000 1.054 125 V CA 1.309 63.700 62.300 0.152 0.000 1.076 125 V CB -0.266 31.517 31.823 -0.067 0.000 0.725 125 V HN 0.866 nan 8.190 nan 0.000 0.467 126 Q N -1.175 118.551 119.800 -0.124 0.000 2.666 126 Q HA 0.297 4.638 4.340 0.001 0.000 0.276 126 Q C -3.418 172.372 176.000 -0.350 0.000 0.952 126 Q CA -1.719 53.748 55.803 -0.559 0.000 0.850 126 Q CB 1.201 29.665 28.738 -0.457 0.000 1.512 126 Q HN 0.073 nan 8.270 nan 0.000 0.395 127 P HA 0.158 nan 4.420 nan 0.000 0.265 127 P C -0.827 176.444 177.300 -0.048 0.000 1.187 127 P CA 0.572 63.594 63.100 -0.131 0.000 0.766 127 P CB 0.597 32.218 31.700 -0.131 0.000 0.820 128 S N 0.718 116.426 115.700 0.014 0.000 2.568 128 S HA 0.494 4.965 4.470 0.001 0.000 0.293 128 S C -0.322 174.264 174.600 -0.024 0.000 1.089 128 S CA -0.608 57.622 58.200 0.050 0.000 0.945 128 S CB 1.647 64.899 63.200 0.087 0.000 1.077 128 S HN 0.382 nan 8.310 nan 0.000 0.485 129 T N 1.766 116.284 114.554 -0.060 0.000 2.909 129 T HA 0.677 5.028 4.350 0.001 0.000 0.289 129 T C -0.497 174.045 174.700 -0.264 0.000 1.005 129 T CA -0.384 61.540 62.100 -0.293 0.000 1.084 129 T CB 0.131 68.601 68.868 -0.664 0.000 0.975 129 T HN 0.689 nan 8.240 nan 0.000 0.509 130 V N 0.825 120.603 119.914 -0.227 0.000 3.147 130 V HA 0.972 5.093 4.120 0.001 0.000 0.306 130 V C -0.632 175.574 176.094 0.186 0.000 1.209 130 V CA -1.341 60.957 62.300 -0.004 0.000 1.023 130 V CB 1.325 33.099 31.823 -0.082 0.000 1.059 130 V HN 1.123 nan 8.190 nan 0.000 0.435 131 A N 3.233 126.204 122.820 0.252 0.000 2.340 131 A HA 1.015 5.336 4.320 0.001 0.000 0.331 131 A C -0.415 177.184 177.584 0.025 0.000 1.140 131 A CA -0.577 51.561 52.037 0.168 0.000 0.801 131 A CB 1.158 20.203 19.000 0.074 0.000 1.234 131 A HN 1.917 nan 8.150 nan 0.000 0.469 132 I N -1.786 118.775 120.570 -0.015 0.000 3.264 132 I HA 0.597 4.767 4.170 0.001 0.000 0.315 132 I C -1.289 174.766 176.117 -0.102 0.000 1.154 132 I CA -0.959 60.299 61.300 -0.069 0.000 0.962 132 I CB 2.232 40.157 38.000 -0.125 0.000 1.265 132 I HN 0.440 nan 8.210 nan 0.000 0.463 133 D N 2.471 122.792 120.400 -0.132 0.000 2.396 133 D HA 0.525 5.166 4.640 0.001 0.000 0.225 133 D C 0.080 176.209 176.300 -0.286 0.000 1.121 133 D CA -0.249 53.674 54.000 -0.127 0.000 0.853 133 D CB 1.743 42.509 40.800 -0.057 0.000 1.043 133 D HN 0.738 nan 8.370 nan 0.000 0.500 134 A N 2.882 125.502 122.820 -0.333 0.000 2.545 134 A HA 0.108 4.429 4.320 0.001 0.000 0.277 134 A C 1.592 179.110 177.584 -0.109 0.000 1.301 134 A CA 0.058 51.754 52.037 -0.569 0.000 0.935 134 A CB -0.167 18.406 19.000 -0.712 0.000 1.093 134 A HN 0.472 nan 8.150 nan 0.000 0.519 135 S N 0.174 115.851 115.700 -0.038 0.000 2.489 135 S HA -0.019 4.452 4.470 0.001 0.000 0.228 135 S C 1.192 175.851 174.600 0.098 0.000 0.995 135 S CA 0.562 58.786 58.200 0.039 0.000 0.934 135 S CB -0.697 62.517 63.200 0.024 0.000 0.771 135 S HN 0.884 nan 8.310 nan 0.000 0.522 136 S N 0.956 116.741 115.700 0.142 0.000 2.564 136 S HA 0.651 5.121 4.470 0.001 0.000 0.278 136 S C 1.230 175.979 174.600 0.248 0.000 1.333 136 S CA -0.307 58.014 58.200 0.201 0.000 1.048 136 S CB 1.219 64.579 63.200 0.267 0.000 0.900 136 S HN 0.522 nan 8.310 nan 0.000 0.505 137 A N 2.459 125.397 122.820 0.197 0.000 2.019 137 A HA -0.069 4.251 4.320 0.001 0.000 0.219 137 A C 2.176 179.903 177.584 0.238 0.000 1.164 137 A CA 1.445 53.593 52.037 0.185 0.000 0.644 137 A CB -0.863 18.215 19.000 0.129 0.000 0.805 137 A HN 0.859 nan 8.150 nan 0.000 0.449 138 Q N -1.520 118.455 119.800 0.292 0.000 2.119 138 Q HA -0.058 4.282 4.340 0.001 0.000 0.201 138 Q C 1.728 177.969 176.000 0.402 0.000 0.972 138 Q CA 1.639 57.663 55.803 0.368 0.000 0.847 138 Q CB -0.467 28.537 28.738 0.442 0.000 0.903 138 Q HN 0.769 nan 8.270 nan 0.000 0.433 139 F N 0.942 121.025 119.950 0.220 0.000 2.128 139 F HA -0.150 4.378 4.527 0.001 0.000 0.295 139 F C 1.996 177.977 175.800 0.302 0.000 1.100 139 F CA 1.330 59.299 58.000 -0.051 0.000 1.260 139 F CB 0.009 38.976 39.000 -0.054 0.000 1.009 139 F HN 0.007 nan 8.300 nan 0.000 0.476 140 Q N -0.485 119.631 119.800 0.526 0.000 2.181 140 Q HA -0.195 4.145 4.340 0.001 0.000 0.205 140 Q C 1.310 177.594 176.000 0.472 0.000 0.980 140 Q CA 1.279 57.395 55.803 0.521 0.000 0.862 140 Q CB -0.147 28.761 28.738 0.284 0.000 0.905 140 Q HN 0.501 nan 8.270 nan 0.000 0.429 141 Q N -0.549 119.420 119.800 0.282 0.000 2.220 141 Q HA 0.047 4.388 4.340 0.001 0.000 0.205 141 Q C -0.488 175.531 176.000 0.032 0.000 0.865 141 Q CA -0.191 55.706 55.803 0.157 0.000 0.960 141 Q CB 0.016 28.821 28.738 0.111 0.000 1.097 141 Q HN 0.340 nan 8.270 nan 0.000 0.493 142 Y N 0.666 120.859 120.300 -0.179 0.000 2.712 142 Y HA -0.091 4.459 4.550 0.001 0.000 0.333 142 Y C 0.861 176.433 175.900 -0.548 0.000 1.225 142 Y CA 0.969 58.828 58.100 -0.401 0.000 1.499 142 Y CB 0.720 38.754 38.460 -0.710 0.000 1.288 142 Y HN -0.116 nan 8.280 nan 0.000 0.575 143 S N 1.829 116.860 115.700 -1.116 0.000 2.830 143 S HA 0.182 4.653 4.470 0.001 0.000 0.249 143 S C -0.486 173.472 174.600 -1.070 0.000 1.084 143 S CA 0.306 57.967 58.200 -0.898 0.000 0.852 143 S CB 0.086 63.020 63.200 -0.443 0.000 0.802 143 S HN 0.808 nan 8.310 nan 0.000 0.481 144 S N -0.605 114.425 115.700 -1.115 0.000 2.615 144 S HA 0.695 5.165 4.470 0.001 0.000 0.268 144 S C -0.223 174.205 174.600 -0.287 0.000 1.146 144 S CA -0.104 57.711 58.200 -0.642 0.000 0.818 144 S CB 0.974 63.984 63.200 -0.317 0.000 1.111 144 S HN 1.374 nan 8.310 nan 0.000 0.465 145 G N 0.258 109.025 108.800 -0.056 0.000 2.685 145 G HA2 0.013 3.973 3.960 0.001 0.000 0.387 145 G HA3 0.013 3.973 3.960 0.001 0.000 0.387 145 G C -0.926 174.057 174.900 0.137 0.000 1.324 145 G CA -0.502 44.618 45.100 0.034 0.000 0.878 145 G HN 1.371 nan 8.290 nan 0.000 0.527 146 I N 0.846 121.453 120.570 0.061 0.000 2.281 146 I HA 0.292 4.462 4.170 0.001 0.000 0.293 146 I C 0.554 176.769 176.117 0.164 0.000 1.085 146 I CA -0.394 60.930 61.300 0.040 0.000 1.257 146 I CB 0.514 38.503 38.000 -0.018 0.000 1.430 146 I HN 0.438 nan 8.210 nan 0.000 0.489 147 F N 6.405 126.383 119.950 0.048 0.000 2.578 147 F HA 0.012 4.539 4.527 0.001 0.000 0.376 147 F C 1.298 177.149 175.800 0.085 0.000 1.085 147 F CA 0.119 58.154 58.000 0.059 0.000 1.260 147 F CB 0.777 39.718 39.000 -0.099 0.000 1.095 147 F HN 0.525 nan 8.300 nan 0.000 0.573 148 S N 3.439 118.833 115.700 -0.509 0.000 2.846 148 S HA 0.620 5.091 4.470 0.001 0.000 0.249 148 S C 0.293 174.591 174.600 -0.504 0.000 1.028 148 S CA -0.054 57.941 58.200 -0.341 0.000 1.043 148 S CB -0.351 62.760 63.200 -0.148 0.000 0.990 148 S HN 1.586 nan 8.310 nan 0.000 0.564 149 G N 2.088 110.192 108.800 -1.160 0.000 2.434 149 G HA2 0.113 4.074 3.960 0.001 0.000 0.671 149 G HA3 0.113 4.074 3.960 0.001 0.000 0.671 149 G C -3.386 171.249 174.900 -0.441 0.000 1.280 149 G CA -0.529 44.178 45.100 -0.654 0.000 0.975 149 G HN 0.348 nan 8.290 nan 0.000 0.510 150 P HA 0.683 nan 4.420 nan 0.000 0.281 150 P C -0.020 177.390 177.300 0.184 0.000 1.264 150 P CA 0.276 63.398 63.100 0.037 0.000 0.824 150 P CB 1.388 33.121 31.700 0.056 0.000 1.092 151 c N -2.114 116.573 118.600 0.146 0.000 3.268 151 c HA 0.735 5.306 4.570 0.001 0.000 0.374 151 c C 0.388 174.533 174.090 0.092 0.000 1.126 151 c CA -0.547 55.880 56.329 0.164 0.000 1.162 151 c CB 1.127 43.790 42.510 0.255 0.000 1.503 151 c HN 0.739 nan 8.230 nan 0.000 0.538 152 G N 0.611 109.448 108.800 0.062 0.000 2.509 152 G HA2 0.626 4.587 3.960 0.001 0.000 0.269 152 G HA3 0.626 4.587 3.960 0.001 0.000 0.269 152 G C 0.590 175.504 174.900 0.024 0.000 1.416 152 G CA 0.324 45.447 45.100 0.038 0.000 1.052 152 G HN 1.784 nan 8.290 nan 0.000 0.542 153 T N -2.383 112.178 114.554 0.011 0.000 3.228 153 T HA 0.349 4.699 4.350 0.001 0.000 0.278 153 T C 0.285 174.974 174.700 -0.019 0.000 1.014 153 T CA -0.342 61.758 62.100 -0.002 0.000 0.904 153 T CB -0.045 68.825 68.868 0.003 0.000 1.110 153 T HN 0.252 nan 8.240 nan 0.000 0.541 154 K N 2.280 122.669 120.400 -0.018 0.000 2.284 154 K HA 0.371 4.692 4.320 0.001 0.000 0.287 154 K C -0.254 176.323 176.600 -0.038 0.000 1.081 154 K CA -0.394 55.877 56.287 -0.026 0.000 0.910 154 K CB 0.850 33.340 32.500 -0.016 0.000 1.088 154 K HN 0.404 nan 8.250 nan 0.000 0.478 155 L N 4.258 125.450 121.223 -0.052 0.000 2.418 155 L HA 0.029 4.370 4.340 0.001 0.000 0.274 155 L C 0.708 177.546 176.870 -0.053 0.000 1.135 155 L CA 0.036 54.839 54.840 -0.061 0.000 0.870 155 L CB -0.158 41.847 42.059 -0.089 0.000 1.154 155 L HN 0.787 nan 8.230 nan 0.000 0.462 156 N N 0.125 118.809 118.700 -0.026 0.000 1.986 156 N HA 0.065 4.806 4.740 0.001 0.000 0.227 156 N C -0.318 175.246 175.510 0.091 0.000 1.387 156 N CA -0.498 52.557 53.050 0.008 0.000 0.810 156 N CB 0.309 38.804 38.487 0.013 0.000 1.140 156 N HN 0.612 nan 8.380 nan 0.000 0.504 157 H N -0.527 118.504 119.070 -0.065 0.000 2.954 157 H HA 0.713 5.269 4.556 0.001 0.000 0.361 157 H C -0.910 174.409 175.328 -0.015 0.000 1.122 157 H CA -0.637 55.382 56.048 -0.049 0.000 1.217 157 H CB 1.878 31.567 29.762 -0.122 0.000 1.776 157 H HN 0.232 nan 8.280 nan 0.000 0.533 158 G N 2.731 111.289 108.800 -0.403 0.000 2.379 158 G HA2 0.572 4.533 3.960 0.001 0.000 0.327 158 G HA3 0.572 4.533 3.960 0.001 0.000 0.327 158 G C -0.859 173.849 174.900 -0.321 0.000 1.145 158 G CA -0.040 45.020 45.100 -0.067 0.000 0.905 158 G HN 0.742 nan 8.290 nan 0.000 0.466 159 V N -0.811 119.010 119.914 -0.154 0.000 3.103 159 V HA 0.913 5.033 4.120 0.001 0.000 0.311 159 V C -0.315 175.701 176.094 -0.130 0.000 1.322 159 V CA -1.031 61.165 62.300 -0.173 0.000 1.063 159 V CB 1.504 33.261 31.823 -0.110 0.000 1.090 159 V HN 0.675 nan 8.190 nan 0.000 0.462 160 T N 1.463 115.967 114.554 -0.083 0.000 2.861 160 T HA 0.674 5.025 4.350 0.001 0.000 0.287 160 T C -0.515 174.204 174.700 0.032 0.000 1.003 160 T CA -0.132 61.939 62.100 -0.047 0.000 0.977 160 T CB 1.338 70.190 68.868 -0.028 0.000 0.996 160 T HN 0.654 nan 8.240 nan 0.000 0.448 161 I N 3.545 124.129 120.570 0.023 0.000 2.312 161 I HA 0.183 4.354 4.170 0.001 0.000 0.291 161 I C 1.289 177.521 176.117 0.192 0.000 1.031 161 I CA -0.434 60.925 61.300 0.098 0.000 1.293 161 I CB 1.303 39.279 38.000 -0.041 0.000 1.403 161 I HN 0.533 nan 8.210 nan 0.000 0.484 162 V N 2.727 122.808 119.914 0.279 0.000 3.621 162 V HA 0.658 4.779 4.120 0.001 0.000 0.285 162 V C 0.599 176.926 176.094 0.389 0.000 1.346 162 V CA 0.299 62.802 62.300 0.338 0.000 1.104 162 V CB -0.432 31.588 31.823 0.328 0.000 0.913 162 V HN 0.884 nan 8.190 nan 0.000 0.432 163 G N -0.008 109.004 108.800 0.354 0.000 2.313 163 G HA2 0.502 4.463 3.960 0.001 0.000 0.296 163 G HA3 0.502 4.463 3.960 0.001 0.000 0.296 163 G C -1.746 173.366 174.900 0.353 0.000 1.356 163 G CA -0.168 45.061 45.100 0.215 0.000 0.833 163 G HN 1.078 nan 8.290 nan 0.000 0.552 164 Y N -1.796 118.584 120.300 0.132 0.000 2.519 164 Y HA 0.875 5.426 4.550 0.001 0.000 0.336 164 Y C -0.871 174.895 175.900 -0.222 0.000 1.089 164 Y CA -1.192 56.898 58.100 -0.016 0.000 1.025 164 Y CB 1.729 40.149 38.460 -0.066 0.000 1.318 164 Y HN 0.851 nan 8.280 nan 0.000 0.452 165 Q N 2.895 122.490 119.800 -0.342 0.000 2.426 165 Q HA 0.608 4.948 4.340 0.001 0.000 0.278 165 Q C -0.096 175.460 176.000 -0.740 0.000 1.007 165 Q CA -0.019 55.522 55.803 -0.436 0.000 0.850 165 Q CB 2.450 30.983 28.738 -0.343 0.000 1.427 165 Q HN 1.851 nan 8.270 nan 0.000 0.391 166 A N 2.843 125.437 122.820 -0.376 0.000 5.295 166 A HA -0.364 3.957 4.320 0.001 0.000 0.313 166 A C -0.025 177.382 177.584 -0.297 0.000 1.912 166 A CA 1.825 53.695 52.037 -0.277 0.000 0.714 166 A CB -2.058 16.832 19.000 -0.182 0.000 1.319 166 A HN 1.120 nan 8.150 nan 0.000 0.375 167 N N -0.595 117.971 118.700 -0.223 0.000 2.389 167 N HA 0.506 5.246 4.740 0.001 0.000 0.260 167 N C -0.261 175.202 175.510 -0.077 0.000 1.191 167 N CA 0.313 53.282 53.050 -0.136 0.000 0.885 167 N CB 0.301 38.782 38.487 -0.009 0.000 1.162 167 N HN 1.082 nan 8.380 nan 0.000 0.512 168 Y N -2.927 117.299 120.300 -0.123 0.000 2.677 168 Y HA 0.654 5.205 4.550 0.001 0.000 0.334 168 Y C -1.519 174.339 175.900 -0.070 0.000 1.154 168 Y CA -1.957 56.087 58.100 -0.093 0.000 1.070 168 Y CB 0.619 39.110 38.460 0.052 0.000 1.294 168 Y HN -0.122 nan 8.280 nan 0.000 0.475 169 W N 1.503 123.036 121.300 0.388 0.000 2.551 169 W HA 0.721 5.382 4.660 0.001 0.000 0.330 169 W C -0.969 175.785 176.519 0.391 0.000 1.063 169 W CA -0.811 56.725 57.345 0.319 0.000 1.222 169 W CB 1.686 31.290 29.460 0.241 0.000 1.349 169 W HN 0.286 nan 8.180 nan 0.000 0.536 170 I N 3.749 124.679 120.570 0.600 0.000 2.312 170 I HA 0.240 4.410 4.170 0.001 0.000 0.290 170 I C -0.483 175.880 176.117 0.411 0.000 1.008 170 I CA -0.799 60.769 61.300 0.447 0.000 1.226 170 I CB 0.460 38.652 38.000 0.321 0.000 1.371 170 I HN -0.021 nan 8.210 nan 0.000 0.468 171 V N 7.020 127.165 119.914 0.386 0.000 2.417 171 V HA 0.390 4.511 4.120 0.001 0.000 0.291 171 V C 0.214 176.490 176.094 0.302 0.000 1.024 171 V CA -0.771 61.711 62.300 0.303 0.000 0.861 171 V CB 1.827 33.789 31.823 0.232 0.000 0.985 171 V HN 0.682 nan 8.190 nan 0.000 0.436 172 R N 3.942 124.546 120.500 0.173 0.000 2.221 172 R HA 0.337 4.678 4.340 0.001 0.000 0.327 172 R C -0.348 175.838 176.300 -0.191 0.000 1.033 172 R CA -0.309 55.704 56.100 -0.145 0.000 0.887 172 R CB 0.590 30.859 30.300 -0.052 0.000 1.057 172 R HN 0.777 nan 8.270 nan 0.000 0.455 173 N N 0.772 119.310 118.700 -0.272 0.000 2.502 173 N HA 0.180 4.920 4.740 0.001 0.000 0.280 173 N C -0.706 174.584 175.510 -0.368 0.000 1.223 173 N CA -0.468 52.358 53.050 -0.372 0.000 0.966 173 N CB 1.753 39.878 38.487 -0.602 0.000 1.203 173 N HN 0.603 nan 8.380 nan 0.000 0.565 174 S N -0.155 115.266 115.700 -0.465 0.000 2.592 174 S HA 0.283 4.754 4.470 0.001 0.000 0.243 174 S C -0.446 174.025 174.600 -0.215 0.000 1.160 174 S CA -0.683 57.292 58.200 -0.374 0.000 1.145 174 S CB -0.503 62.404 63.200 -0.488 0.000 0.909 174 S HN 0.528 nan 8.310 nan 0.000 0.487 175 W N 2.117 123.259 121.300 -0.263 0.000 2.926 175 W HA 0.598 5.259 4.660 0.001 0.000 0.419 175 W C 1.095 177.575 176.519 -0.065 0.000 0.993 175 W CA -0.470 56.744 57.345 -0.218 0.000 2.025 175 W CB -0.384 28.861 29.460 -0.359 0.000 1.152 175 W HN 0.754 nan 8.180 nan 0.000 0.659 176 G N 0.831 109.702 108.800 0.118 0.000 2.795 176 G HA2 -0.282 3.678 3.960 0.001 0.000 0.664 176 G HA3 -0.282 3.678 3.960 0.001 0.000 0.664 176 G C 0.750 175.704 174.900 0.089 0.000 1.381 176 G CA -0.474 44.691 45.100 0.109 0.000 0.853 176 G HN 0.221 nan 8.290 nan 0.000 0.545 177 R N -0.681 119.781 120.500 -0.063 0.000 2.236 177 R HA 0.070 4.411 4.340 0.001 0.000 0.208 177 R C 1.618 177.725 176.300 -0.322 0.000 1.036 177 R CA 1.392 57.353 56.100 -0.232 0.000 1.001 177 R CB -0.022 30.017 30.300 -0.434 0.000 0.896 177 R HN 0.600 nan 8.270 nan 0.000 0.464 178 Y N -1.571 118.813 120.300 0.141 0.000 2.502 178 Y HA -0.010 4.540 4.550 0.001 0.000 0.295 178 Y C 0.382 176.381 175.900 0.166 0.000 1.193 178 Y CA -0.398 57.772 58.100 0.117 0.000 1.295 178 Y CB -0.012 38.498 38.460 0.083 0.000 1.059 178 Y HN 0.130 nan 8.280 nan 0.000 0.514 179 W N 0.960 122.330 121.300 0.117 0.000 2.573 179 W HA 0.541 5.201 4.660 0.001 0.000 0.326 179 W C 0.586 177.158 176.519 0.087 0.000 1.049 179 W CA -0.146 57.276 57.345 0.129 0.000 1.220 179 W CB 0.837 30.442 29.460 0.241 0.000 1.373 179 W HN 0.257 nan 8.180 nan 0.000 0.507 180 G N 3.623 111.875 108.800 -0.914 0.000 2.574 180 G HA2 -0.323 3.638 3.960 0.001 0.000 0.282 180 G HA3 -0.323 3.638 3.960 0.001 0.000 0.282 180 G C -0.323 174.382 174.900 -0.325 0.000 1.257 180 G CA 0.179 44.800 45.100 -0.799 0.000 0.956 180 G HN 0.704 nan 8.290 nan 0.000 0.560 181 E N 1.743 121.881 120.200 -0.103 0.000 1.892 181 E HA 0.335 4.686 4.350 0.001 0.000 0.271 181 E C 0.041 176.701 176.600 0.100 0.000 1.146 181 E CA -0.274 56.116 56.400 -0.016 0.000 1.096 181 E CB 0.220 29.943 29.700 0.039 0.000 1.155 181 E HN 0.405 nan 8.360 nan 0.000 0.458 182 K N 1.070 121.492 120.400 0.036 0.000 3.071 182 K HA -0.242 4.078 4.320 0.001 0.000 0.265 182 K C 0.721 177.406 176.600 0.142 0.000 1.060 182 K CA 0.949 57.269 56.287 0.054 0.000 0.767 182 K CB -2.110 30.434 32.500 0.074 0.000 1.241 182 K HN 0.946 nan 8.250 nan 0.000 0.486 183 G N -2.088 106.800 108.800 0.146 0.000 2.213 183 G HA2 -0.324 3.637 3.960 0.001 0.000 0.226 183 G HA3 -0.324 3.637 3.960 0.001 0.000 0.226 183 G C -0.086 174.825 174.900 0.019 0.000 0.992 183 G CA 0.228 45.395 45.100 0.112 0.000 0.632 183 G HN 0.254 nan 8.290 nan 0.000 0.511 184 Y N -0.329 120.086 120.300 0.193 0.000 2.567 184 Y HA 0.822 5.372 4.550 0.001 0.000 0.333 184 Y C 0.420 176.401 175.900 0.137 0.000 1.106 184 Y CA -0.940 57.271 58.100 0.185 0.000 1.157 184 Y CB 1.746 40.280 38.460 0.123 0.000 1.277 184 Y HN 0.258 nan 8.280 nan 0.000 0.490 185 I N 1.206 121.932 120.570 0.260 0.000 2.656 185 I HA 0.475 4.646 4.170 0.001 0.000 0.292 185 I C -1.337 174.804 176.117 0.040 0.000 1.144 185 I CA -0.863 60.395 61.300 -0.071 0.000 1.038 185 I CB 1.421 39.149 38.000 -0.453 0.000 1.244 185 I HN 0.604 nan 8.210 nan 0.000 0.420 186 R N 7.741 128.230 120.500 -0.018 0.000 2.207 186 R HA 0.566 4.906 4.340 0.001 0.000 0.334 186 R C -1.080 175.278 176.300 0.098 0.000 1.013 186 R CA -0.420 55.690 56.100 0.017 0.000 0.858 186 R CB 1.361 31.438 30.300 -0.372 0.000 1.094 186 R HN 0.574 nan 8.270 nan 0.000 0.457 187 M N 3.925 123.704 119.600 0.298 0.000 2.227 187 M HA 0.211 4.692 4.480 0.001 0.000 0.335 187 M C -0.555 175.977 176.300 0.388 0.000 1.053 187 M CA -1.201 54.325 55.300 0.376 0.000 0.973 187 M CB 1.763 34.630 32.600 0.445 0.000 1.623 187 M HN 0.314 nan 8.290 nan 0.000 0.434 188 L N 4.547 125.934 121.223 0.274 0.000 2.514 188 L HA 0.075 4.415 4.340 0.001 0.000 0.280 188 L C 0.001 176.963 176.870 0.153 0.000 1.223 188 L CA 0.894 55.845 54.840 0.185 0.000 0.864 188 L CB 0.212 42.336 42.059 0.109 0.000 1.118 188 L HN 0.583 nan 8.230 nan 0.000 0.494 189 R N 5.087 125.580 120.500 -0.011 0.000 2.205 189 R HA 0.237 4.578 4.340 0.001 0.000 0.342 189 R C 0.411 176.712 176.300 0.002 0.000 1.058 189 R CA 0.135 56.181 56.100 -0.090 0.000 0.904 189 R CB 0.498 30.543 30.300 -0.425 0.000 1.089 189 R HN 0.731 nan 8.270 nan 0.000 0.471 190 V N -0.211 119.752 119.914 0.083 0.000 3.528 190 V HA 0.354 4.474 4.120 0.001 0.000 0.294 190 V C 0.816 176.947 176.094 0.061 0.000 1.404 190 V CA 0.292 62.628 62.300 0.059 0.000 1.065 190 V CB -0.232 31.631 31.823 0.066 0.000 0.904 190 V HN 0.947 nan 8.190 nan 0.000 0.435 191 G N -0.008 108.842 108.800 0.084 0.000 2.741 191 G HA2 0.303 4.263 3.960 0.001 0.000 0.222 191 G HA3 0.303 4.263 3.960 0.001 0.000 0.222 191 G C 0.732 175.684 174.900 0.086 0.000 1.364 191 G CA -0.118 45.029 45.100 0.078 0.000 0.866 191 G HN 2.243 nan 8.290 nan 0.000 0.555 192 G N -1.931 106.912 108.800 0.071 0.000 2.574 192 G HA2 -0.138 3.823 3.960 0.001 0.000 0.286 192 G HA3 -0.138 3.823 3.960 0.001 0.000 0.286 192 G C 1.380 176.328 174.900 0.080 0.000 1.212 192 G CA 1.415 46.555 45.100 0.066 0.000 0.979 192 G HN 2.175 nan 8.290 nan 0.000 0.557 193 c N 2.981 121.623 118.600 0.070 0.000 2.613 193 c HA 0.585 5.155 4.570 0.001 0.000 0.273 193 c C 1.617 175.753 174.090 0.077 0.000 1.304 193 c CA 0.873 57.241 56.329 0.064 0.000 1.702 193 c CB -1.719 40.813 42.510 0.038 0.000 1.792 193 c HN 2.367 nan 8.230 nan 0.000 0.588 194 G N 0.780 109.646 108.800 0.110 0.000 2.733 194 G HA2 -0.079 3.882 3.960 0.001 0.000 0.686 194 G HA3 -0.079 3.882 3.960 0.001 0.000 0.686 194 G C -0.698 174.284 174.900 0.138 0.000 1.373 194 G CA -0.691 44.504 45.100 0.157 0.000 0.838 194 G HN 0.340 nan 8.290 nan 0.000 0.588 195 L N 1.097 122.432 121.223 0.186 0.000 2.513 195 L HA 0.424 4.764 4.340 0.001 0.000 0.272 195 L C 1.712 178.681 176.870 0.164 0.000 1.187 195 L CA 1.225 56.171 54.840 0.176 0.000 0.895 195 L CB -0.094 42.104 42.059 0.232 0.000 1.147 195 L HN 1.708 nan 8.230 nan 0.000 0.483 196 c N 3.242 121.921 118.600 0.132 0.000 4.297 196 c HA -0.134 4.437 4.570 0.001 0.000 0.290 196 c C 1.457 175.565 174.090 0.030 0.000 1.444 196 c CA 0.494 56.873 56.329 0.084 0.000 1.982 196 c CB -2.884 39.675 42.510 0.081 0.000 1.276 196 c HN 1.782 nan 8.230 nan 0.000 0.797 197 G N -0.454 108.371 108.800 0.041 0.000 2.160 197 G HA2 -0.348 3.613 3.960 0.001 0.000 0.251 197 G HA3 -0.348 3.613 3.960 0.001 0.000 0.251 197 G C 0.560 175.457 174.900 -0.004 0.000 1.008 197 G CA 0.464 45.570 45.100 0.010 0.000 0.724 197 G HN 1.002 nan 8.290 nan 0.000 0.514 198 I N -0.256 120.325 120.570 0.019 0.000 2.423 198 I HA 0.004 4.175 4.170 0.001 0.000 0.254 198 I C 2.455 178.529 176.117 -0.071 0.000 1.151 198 I CA 2.029 63.312 61.300 -0.028 0.000 1.421 198 I CB -0.002 37.984 38.000 -0.025 0.000 1.079 198 I HN 0.409 nan 8.210 nan 0.000 0.431 199 A N -0.032 122.777 122.820 -0.018 0.000 2.275 199 A HA 0.093 4.414 4.320 0.001 0.000 0.212 199 A C 2.090 179.660 177.584 -0.023 0.000 1.201 199 A CA -0.109 51.921 52.037 -0.010 0.000 0.843 199 A CB -0.330 18.715 19.000 0.076 0.000 0.873 199 A HN 0.327 nan 8.150 nan 0.000 0.492 200 R N -1.452 118.998 120.500 -0.083 0.000 2.075 200 R HA 0.023 4.364 4.340 0.001 0.000 0.232 200 R C -0.171 175.814 176.300 -0.526 0.000 1.126 200 R CA 1.050 57.016 56.100 -0.223 0.000 0.963 200 R CB -0.079 30.102 30.300 -0.198 0.000 0.858 200 R HN 0.378 nan 8.270 nan 0.000 0.435 201 L N 0.979 122.017 121.223 -0.308 0.000 2.470 201 L HA 0.382 4.723 4.340 0.001 0.000 0.256 201 L C -2.850 174.025 176.870 0.009 0.000 1.357 201 L CA -1.971 52.689 54.840 -0.300 0.000 0.902 201 L CB 1.799 43.750 42.059 -0.181 0.000 1.121 201 L HN -0.178 nan 8.230 nan 0.000 0.507 202 P HA 0.537 nan 4.420 nan 0.000 0.290 202 P C -1.648 175.546 177.300 -0.177 0.000 1.275 202 P CA -0.300 62.785 63.100 -0.026 0.000 0.841 202 P CB 1.157 32.848 31.700 -0.014 0.000 1.042 203 Y N 0.931 121.284 120.300 0.088 0.000 2.597 203 Y HA 0.594 5.145 4.550 0.001 0.000 0.340 203 Y C -0.475 175.472 175.900 0.079 0.000 1.097 203 Y CA -0.484 57.653 58.100 0.062 0.000 1.037 203 Y CB 2.042 40.596 38.460 0.157 0.000 1.305 203 Y HN 0.400 nan 8.280 nan 0.000 0.463 204 Y N -0.311 120.067 120.300 0.131 0.000 2.544 204 Y HA 0.801 5.352 4.550 0.001 0.000 0.342 204 Y C -3.485 172.286 175.900 -0.215 0.000 1.062 204 Y CA -3.217 54.862 58.100 -0.035 0.000 1.023 204 Y CB 1.408 39.851 38.460 -0.028 0.000 1.308 204 Y HN 0.205 nan 8.280 nan 0.000 0.457 205 P HA 0.309 nan 4.420 nan 0.000 0.279 205 P C -0.718 176.593 177.300 0.019 0.000 1.252 205 P CA -0.199 62.760 63.100 -0.234 0.000 0.811 205 P CB 2.032 33.623 31.700 -0.181 0.000 1.035 206 T N -1.622 112.921 114.554 -0.018 0.000 2.908 206 T HA 0.671 5.022 4.350 0.001 0.000 0.290 206 T C -0.773 173.926 174.700 -0.001 0.000 1.034 206 T CA -0.845 61.272 62.100 0.027 0.000 1.010 206 T CB 2.010 70.888 68.868 0.016 0.000 1.068 206 T HN 0.496 nan 8.240 nan 0.000 0.481 207 K N 0.935 121.336 120.400 0.001 0.000 2.550 207 K HA 0.637 4.958 4.320 0.001 0.000 0.252 207 K C -0.248 176.350 176.600 -0.004 0.000 0.943 207 K CA -0.801 55.483 56.287 -0.005 0.000 0.806 207 K CB 2.023 34.517 32.500 -0.010 0.000 1.289 207 K HN 0.980 nan 8.250 nan 0.000 0.435 208 A N 0.000 122.817 122.820 -0.005 0.000 2.254 208 A HA 0.000 4.321 4.320 0.001 0.000 0.244 208 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 208 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486