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 1e4x_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGASVKL ScKASGFTFT NYWMHWVKQR PGQGLEWIGE DATA SEQUENCE IPSNGRTNYN EKFKTKATLT VDKSSNTAYM QLTSEDSAVY YcARSPSDYW DATA SEQUENCE GQGTTLTVSS AKTTAPSVYP LAPVCGDTTG SSVTLGcLVK GYFPEPVTLT DATA SEQUENCE WNSGSLSSGV HTFPAVLQSD LYTLSSSVTV TSSTWPSQSI TcNVAHPASS DATA SEQUENCE TKVDKKIEPR VP 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 0.000 175.911 176.000 -0.148 0.000 1.003 1 Q CA 0.000 55.744 55.803 -0.098 0.000 1.022 1 Q CB 0.000 28.679 28.738 -0.098 0.000 1.108 2 V N 3.566 123.300 119.914 -0.301 0.000 2.475 2 V HA 0.015 4.128 4.120 -0.012 0.000 0.292 2 V C -0.236 175.679 176.094 -0.298 0.000 1.003 2 V CA 1.238 63.307 62.300 -0.386 0.000 1.120 2 V CB 0.360 31.625 31.823 -0.931 0.000 0.937 2 V HN 0.325 nan 8.190 nan 0.000 0.476 3 Q N 4.235 124.002 119.800 -0.055 0.000 2.389 3 Q HA 0.625 4.958 4.340 -0.012 0.000 0.277 3 Q C -1.700 174.350 176.000 0.084 0.000 1.082 3 Q CA -1.013 54.790 55.803 -0.001 0.000 0.810 3 Q CB 2.739 31.473 28.738 -0.006 0.000 1.374 3 Q HN 0.441 nan 8.270 nan 0.000 0.422 4 L N 2.004 123.275 121.223 0.080 0.000 2.342 4 L HA 0.320 4.653 4.340 -0.012 0.000 0.276 4 L C -0.794 176.096 176.870 0.033 0.000 0.997 4 L CA 0.027 54.907 54.840 0.067 0.000 0.838 4 L CB 1.764 43.869 42.059 0.077 0.000 1.224 4 L HN 0.546 nan 8.230 nan 0.000 0.416 5 Q N 3.875 123.677 119.800 0.003 0.000 2.331 5 Q HA 0.423 4.756 4.340 -0.012 0.000 0.257 5 Q C -1.165 174.836 176.000 0.001 0.000 0.957 5 Q CA -0.358 55.446 55.803 0.002 0.000 0.923 5 Q CB 1.026 29.756 28.738 -0.014 0.000 1.212 5 Q HN 0.603 nan 8.270 nan 0.000 0.443 6 Q N 3.867 123.679 119.800 0.019 0.000 2.377 6 Q HA 0.508 4.841 4.340 -0.012 0.000 0.271 6 Q C -2.359 173.663 176.000 0.037 0.000 1.077 6 Q CA -2.125 53.699 55.803 0.034 0.000 0.820 6 Q CB 1.956 30.715 28.738 0.036 0.000 1.347 6 Q HN 0.547 nan 8.270 nan 0.000 0.444 7 P HA 0.000 nan 4.420 nan 0.000 0.269 7 P C 0.480 177.801 177.300 0.035 0.000 1.215 7 P CA 0.038 63.163 63.100 0.041 0.000 0.780 7 P CB 0.606 32.337 31.700 0.051 0.000 0.898 8 G N 1.048 109.862 108.800 0.025 0.000 2.404 8 G HA2 0.199 4.152 3.960 -0.012 0.000 0.215 8 G HA3 0.199 4.152 3.960 -0.012 0.000 0.215 8 G C 0.244 175.156 174.900 0.019 0.000 1.174 8 G CA 1.014 46.124 45.100 0.017 0.000 0.780 8 G HN 0.847 nan 8.290 nan 0.000 0.537 9 A N -0.964 121.871 122.820 0.025 0.000 2.608 9 A HA 0.653 4.966 4.320 -0.012 0.000 0.292 9 A C -1.457 176.150 177.584 0.038 0.000 1.066 9 A CA -0.656 51.401 52.037 0.033 0.000 0.676 9 A CB 1.087 20.097 19.000 0.016 0.000 1.277 9 A HN 0.324 nan 8.150 nan 0.000 0.413 10 E N 1.298 121.530 120.200 0.053 0.000 2.343 10 E HA 0.541 4.884 4.350 -0.012 0.000 0.278 10 E C -1.670 174.972 176.600 0.070 0.000 0.910 10 E CA -0.743 55.689 56.400 0.054 0.000 0.757 10 E CB 2.286 32.018 29.700 0.053 0.000 1.218 10 E HN 0.567 nan 8.360 nan 0.000 0.435 11 L N 2.836 124.101 121.223 0.069 0.000 2.287 11 L HA 0.569 4.902 4.340 -0.012 0.000 0.287 11 L C -1.345 175.583 176.870 0.097 0.000 1.022 11 L CA -0.745 54.156 54.840 0.101 0.000 0.814 11 L CB 1.254 43.378 42.059 0.109 0.000 1.217 11 L HN 0.463 nan 8.230 nan 0.000 0.420 12 V N 4.187 124.161 119.914 0.100 0.000 3.040 12 V HA 0.518 4.631 4.120 -0.012 0.000 0.312 12 V C -0.434 175.708 176.094 0.081 0.000 1.115 12 V CA -1.108 61.238 62.300 0.076 0.000 0.998 12 V CB 2.438 34.292 31.823 0.052 0.000 1.042 12 V HN 0.614 nan 8.190 nan 0.000 0.433 13 K N 1.948 122.383 120.400 0.058 0.000 2.118 13 K HA 0.470 4.783 4.320 -0.012 0.000 0.267 13 K C -2.679 173.940 176.600 0.032 0.000 0.991 13 K CA -2.072 54.242 56.287 0.045 0.000 0.916 13 K CB 1.108 33.626 32.500 0.031 0.000 1.041 13 K HN 0.324 nan 8.250 nan 0.000 0.455 14 P HA -0.059 nan 4.420 nan 0.000 0.265 14 P C 0.783 178.089 177.300 0.009 0.000 1.187 14 P CA 0.982 64.092 63.100 0.017 0.000 0.766 14 P CB 0.378 32.084 31.700 0.009 0.000 0.820 15 G N 1.025 109.828 108.800 0.006 0.000 2.284 15 G HA2 -0.237 3.716 3.960 -0.012 0.000 0.247 15 G HA3 -0.237 3.716 3.960 -0.012 0.000 0.247 15 G C 0.574 175.473 174.900 -0.003 0.000 1.012 15 G CA 0.196 45.295 45.100 -0.001 0.000 0.618 15 G HN 0.858 nan 8.290 nan 0.000 0.521 16 A N -0.003 122.818 122.820 0.002 0.000 2.251 16 A HA 0.852 5.165 4.320 -0.012 0.000 0.278 16 A C 0.878 178.456 177.584 -0.009 0.000 1.206 16 A CA 1.126 53.162 52.037 -0.002 0.000 0.822 16 A CB 0.551 19.555 19.000 0.006 0.000 1.187 16 A HN 2.042 nan 8.150 nan 0.000 0.504 17 S N -1.977 113.713 115.700 -0.017 0.000 2.638 17 S HA 0.730 5.193 4.470 -0.012 0.000 0.302 17 S C -0.933 173.647 174.600 -0.033 0.000 1.096 17 S CA -0.537 57.644 58.200 -0.031 0.000 0.953 17 S CB 1.409 64.584 63.200 -0.041 0.000 1.107 17 S HN 1.661 nan 8.310 nan 0.000 0.503 18 V N 0.693 120.574 119.914 -0.054 0.000 2.841 18 V HA 0.683 4.796 4.120 -0.012 0.000 0.310 18 V C -1.423 174.621 176.094 -0.083 0.000 1.090 18 V CA -0.688 61.579 62.300 -0.055 0.000 0.930 18 V CB 2.054 33.846 31.823 -0.051 0.000 1.014 18 V HN 1.058 nan 8.190 nan 0.000 0.425 19 K N 6.563 126.932 120.400 -0.052 0.000 2.507 19 K HA 0.552 4.865 4.320 -0.012 0.000 0.253 19 K C -1.281 175.336 176.600 0.028 0.000 0.969 19 K CA -0.586 55.674 56.287 -0.045 0.000 0.908 19 K CB 1.102 33.574 32.500 -0.047 0.000 1.127 19 K HN 0.690 nan 8.250 nan 0.000 0.437 20 L N 3.443 124.639 121.223 -0.045 0.000 2.331 20 L HA 0.229 4.562 4.340 -0.012 0.000 0.278 20 L C 0.476 177.453 176.870 0.178 0.000 1.106 20 L CA -0.357 54.500 54.840 0.029 0.000 0.824 20 L CB 1.340 43.343 42.059 -0.093 0.000 1.142 20 L HN 0.687 nan 8.230 nan 0.000 0.443 21 S N 1.602 117.421 115.700 0.198 0.000 2.593 21 S HA 0.501 4.964 4.470 -0.012 0.000 0.297 21 S C -0.556 174.108 174.600 0.106 0.000 1.112 21 S CA -0.827 57.408 58.200 0.057 0.000 1.043 21 S CB 1.925 65.135 63.200 0.018 0.000 1.054 21 S HN 0.701 nan 8.310 nan 0.000 0.516 22 c N 3.035 121.622 118.600 -0.023 0.000 2.801 22 c HA 0.579 5.142 4.570 -0.012 0.000 0.296 22 c C -0.415 173.613 174.090 -0.104 0.000 1.054 22 c CA -0.618 55.691 56.329 -0.034 0.000 1.442 22 c CB -0.842 41.625 42.510 -0.071 0.000 1.860 22 c HN 1.073 nan 8.230 nan 0.000 0.459 23 K N 4.096 124.432 120.400 -0.108 0.000 2.248 23 K HA 0.688 5.001 4.320 -0.012 0.000 0.281 23 K C 0.216 176.733 176.600 -0.139 0.000 1.054 23 K CA -0.027 56.168 56.287 -0.153 0.000 0.903 23 K CB 1.008 33.433 32.500 -0.125 0.000 1.077 23 K HN 0.799 nan 8.250 nan 0.000 0.474 24 A N 3.104 125.782 122.820 -0.236 0.000 2.316 24 A HA 0.508 4.821 4.320 -0.012 0.000 0.284 24 A C -0.641 176.776 177.584 -0.279 0.000 1.115 24 A CA -0.318 51.586 52.037 -0.222 0.000 0.812 24 A CB 0.560 19.250 19.000 -0.517 0.000 1.064 24 A HN 0.841 nan 8.150 nan 0.000 0.489 25 S N 0.084 115.714 115.700 -0.117 0.000 2.550 25 S HA 0.683 5.146 4.470 -0.012 0.000 0.270 25 S C 0.312 174.935 174.600 0.038 0.000 1.145 25 S CA 0.241 58.380 58.200 -0.103 0.000 0.852 25 S CB 1.174 64.323 63.200 -0.084 0.000 1.119 25 S HN 2.630 nan 8.310 nan 0.000 0.465 26 G N 0.500 109.306 108.800 0.009 0.000 2.175 26 G HA2 -0.017 3.936 3.960 -0.012 0.000 0.244 26 G HA3 -0.017 3.936 3.960 -0.012 0.000 0.244 26 G C -0.187 174.818 174.900 0.176 0.000 0.982 26 G CA 0.620 45.755 45.100 0.059 0.000 0.641 26 G HN 2.148 nan 8.290 nan 0.000 0.527 27 F N -1.749 118.138 119.950 -0.105 0.000 2.770 27 F HA 0.724 5.245 4.527 -0.009 0.000 0.313 27 F C -0.705 175.072 175.800 -0.039 0.000 1.154 27 F CA -1.040 56.918 58.000 -0.071 0.000 0.923 27 F CB 0.603 39.517 39.000 -0.144 0.000 1.301 27 F HN 0.089 nan 8.300 nan 0.000 0.449 28 T N 3.397 117.876 114.554 -0.124 0.000 2.749 28 T HA 0.332 4.675 4.350 -0.012 0.000 0.287 28 T C 0.365 175.079 174.700 0.023 0.000 0.970 28 T CA -0.272 61.732 62.100 -0.159 0.000 0.980 28 T CB 0.619 69.501 68.868 0.023 0.000 0.924 28 T HN 0.629 nan 8.240 nan 0.000 0.456 29 F N 1.667 121.406 119.950 -0.352 0.000 2.811 29 F HA 0.195 4.715 4.527 -0.012 0.000 0.301 29 F C 1.552 177.457 175.800 0.176 0.000 1.151 29 F CA -0.734 57.254 58.000 -0.019 0.000 1.412 29 F CB -2.132 36.742 39.000 -0.210 0.000 1.113 29 F HN 0.434 nan 8.300 nan 0.000 0.579 30 T N 1.460 116.239 114.554 0.375 0.000 2.620 30 T HA -0.274 4.069 4.350 -0.012 0.000 0.267 30 T C 1.262 175.944 174.700 -0.030 0.000 1.044 30 T CA 2.267 64.427 62.100 0.099 0.000 1.161 30 T CB -0.343 68.594 68.868 0.114 0.000 0.862 30 T HN 0.336 nan 8.240 nan 0.000 0.438 31 N N 0.397 119.115 118.700 0.031 0.000 2.279 31 N HA 0.170 4.903 4.740 -0.012 0.000 0.226 31 N C -1.038 174.311 175.510 -0.269 0.000 1.126 31 N CA 0.026 52.984 53.050 -0.153 0.000 0.846 31 N CB 0.216 38.602 38.487 -0.168 0.000 1.050 31 N HN 0.454 nan 8.380 nan 0.000 0.502 32 Y N -0.743 119.552 120.300 -0.009 0.000 2.377 32 Y HA 0.313 4.855 4.550 -0.013 0.000 0.339 32 Y C 0.047 175.954 175.900 0.011 0.000 1.011 32 Y CA -1.196 56.953 58.100 0.081 0.000 1.093 32 Y CB 0.815 39.444 38.460 0.281 0.000 1.201 32 Y HN -0.032 nan 8.280 nan 0.000 0.455 33 W N 4.550 125.981 121.300 0.219 0.000 2.210 33 W HA 0.273 4.926 4.660 -0.013 0.000 0.330 33 W C -0.424 176.212 176.519 0.195 0.000 1.334 33 W CA -0.345 57.069 57.345 0.116 0.000 1.227 33 W CB 0.448 29.955 29.460 0.079 0.000 1.178 33 W HN 0.134 nan 8.180 nan 0.000 0.560 34 M N 4.876 124.673 119.600 0.328 0.000 2.101 34 M HA 0.241 4.714 4.480 -0.012 0.000 0.340 34 M C -0.311 176.059 176.300 0.117 0.000 1.057 34 M CA -0.574 54.857 55.300 0.219 0.000 0.984 34 M CB 0.403 33.087 32.600 0.140 0.000 1.560 34 M HN 0.451 nan 8.290 nan 0.000 0.435 35 H N 1.078 120.094 119.070 -0.089 0.000 2.544 35 H HA 0.471 5.021 4.556 -0.011 0.000 0.342 35 H C -1.240 173.795 175.328 -0.489 0.000 1.185 35 H CA -0.363 55.597 56.048 -0.146 0.000 1.264 35 H CB 1.789 31.529 29.762 -0.038 0.000 1.607 35 H HN 0.614 nan 8.280 nan 0.000 0.550 36 W N 0.644 121.784 121.300 -0.267 0.000 2.883 36 W HA 0.469 5.123 4.660 -0.010 0.000 0.335 36 W C -1.143 175.165 176.519 -0.351 0.000 1.083 36 W CA -0.423 56.756 57.345 -0.277 0.000 1.233 36 W CB 1.750 31.052 29.460 -0.263 0.000 1.412 36 W HN 0.168 nan 8.180 nan 0.000 0.490 37 V N 2.713 122.633 119.914 0.010 0.000 2.760 37 V HA 0.436 4.549 4.120 -0.012 0.000 0.309 37 V C -0.695 175.498 176.094 0.165 0.000 1.077 37 V CA -1.569 60.744 62.300 0.021 0.000 0.910 37 V CB 2.023 33.821 31.823 -0.042 0.000 1.008 37 V HN 0.412 nan 8.190 nan 0.000 0.424 38 K N 3.263 123.716 120.400 0.089 0.000 2.206 38 K HA 0.631 4.944 4.320 -0.012 0.000 0.264 38 K C -0.836 175.780 176.600 0.028 0.000 0.967 38 K CA -0.520 55.747 56.287 -0.033 0.000 0.844 38 K CB 1.589 34.110 32.500 0.034 0.000 1.099 38 K HN 0.781 nan 8.250 nan 0.000 0.441 39 Q N 4.264 124.041 119.800 -0.038 0.000 2.309 39 Q HA 0.263 4.596 4.340 -0.012 0.000 0.270 39 Q C -1.593 174.408 176.000 0.002 0.000 1.023 39 Q CA -0.761 55.089 55.803 0.078 0.000 0.758 39 Q CB 1.476 30.356 28.738 0.237 0.000 1.247 39 Q HN 0.581 nan 8.270 nan 0.000 0.455 40 R N 4.915 125.435 120.500 0.033 0.000 2.513 40 R HA 0.377 4.710 4.340 -0.012 0.000 0.301 40 R C -2.093 174.240 176.300 0.054 0.000 0.968 40 R CA -1.872 54.247 56.100 0.031 0.000 0.872 40 R CB 1.128 31.447 30.300 0.032 0.000 1.177 40 R HN 0.446 nan 8.270 nan 0.000 0.444 41 P HA -0.275 nan 4.420 nan 0.000 0.225 41 P C 0.817 178.149 177.300 0.053 0.000 1.154 41 P CA 2.286 65.420 63.100 0.057 0.000 0.933 41 P CB 0.195 31.930 31.700 0.059 0.000 0.790 42 G N -1.425 107.406 108.800 0.051 0.000 2.605 42 G HA2 -0.134 3.819 3.960 -0.012 0.000 0.215 42 G HA3 -0.134 3.819 3.960 -0.012 0.000 0.215 42 G C 0.436 175.366 174.900 0.051 0.000 1.279 42 G CA 0.221 45.349 45.100 0.046 0.000 0.831 42 G HN 0.246 nan 8.290 nan 0.000 0.560 43 Q N 0.302 120.136 119.800 0.056 0.000 2.410 43 Q HA 0.299 4.632 4.340 -0.012 0.000 0.329 43 Q C 1.221 177.264 176.000 0.073 0.000 1.211 43 Q CA 0.805 56.649 55.803 0.067 0.000 1.015 43 Q CB 0.250 29.036 28.738 0.080 0.000 1.276 43 Q HN 0.393 nan 8.270 nan 0.000 0.436 44 G N 0.608 109.457 108.800 0.080 0.000 2.913 44 G HA2 0.294 4.247 3.960 -0.012 0.000 0.145 44 G HA3 0.294 4.247 3.960 -0.012 0.000 0.145 44 G C -0.722 174.241 174.900 0.106 0.000 1.801 44 G CA -0.375 44.774 45.100 0.083 0.000 1.033 44 G HN 0.440 nan 8.290 nan 0.000 0.495 45 L N 0.105 121.402 121.223 0.123 0.000 2.346 45 L HA 0.481 4.814 4.340 -0.012 0.000 0.274 45 L C -0.583 176.400 176.870 0.189 0.000 1.007 45 L CA -0.369 54.566 54.840 0.159 0.000 0.818 45 L CB 2.275 44.437 42.059 0.171 0.000 1.284 45 L HN 0.460 nan 8.230 nan 0.000 0.424 46 E N 1.752 122.076 120.200 0.207 0.000 2.234 46 E HA 0.158 4.501 4.350 -0.012 0.000 0.266 46 E C -1.736 174.992 176.600 0.213 0.000 0.877 46 E CA -0.734 55.818 56.400 0.253 0.000 0.758 46 E CB 2.181 32.090 29.700 0.348 0.000 1.170 46 E HN 0.406 nan 8.360 nan 0.000 0.415 47 W N 4.877 126.212 121.300 0.060 0.000 2.345 47 W HA 0.246 4.900 4.660 -0.010 0.000 0.308 47 W C 0.077 176.542 176.519 -0.090 0.000 1.273 47 W CA -0.091 57.258 57.345 0.006 0.000 1.243 47 W CB 0.391 29.880 29.460 0.049 0.000 1.260 47 W HN 0.653 nan 8.180 nan 0.000 0.509 48 I N 4.691 124.831 120.570 -0.716 0.000 2.429 48 I HA 0.267 4.430 4.170 -0.012 0.000 0.247 48 I C 1.460 177.038 176.117 -0.899 0.000 1.099 48 I CA 1.111 61.900 61.300 -0.852 0.000 1.422 48 I CB -0.509 37.056 38.000 -0.726 0.000 1.112 48 I HN 0.584 nan 8.210 nan 0.000 0.430 49 G N 0.795 108.680 108.800 -1.525 0.000 2.337 49 G HA2 0.273 4.226 3.960 -0.012 0.000 0.298 49 G HA3 0.273 4.226 3.960 -0.012 0.000 0.298 49 G C -1.812 172.515 174.900 -0.955 0.000 1.335 49 G CA -0.687 43.487 45.100 -1.543 0.000 0.875 49 G HN 0.244 nan 8.290 nan 0.000 0.579 50 E N -1.020 118.825 120.200 -0.592 0.000 2.383 50 E HA 0.807 5.150 4.350 -0.012 0.000 0.275 50 E C -0.586 175.996 176.600 -0.029 0.000 0.918 50 E CA -1.011 55.228 56.400 -0.269 0.000 0.764 50 E CB 2.861 32.285 29.700 -0.460 0.000 1.252 50 E HN 0.751 nan 8.360 nan 0.000 0.449 51 I N 0.407 121.081 120.570 0.173 0.000 4.092 51 I HA 0.469 4.632 4.170 -0.012 0.000 0.245 51 I C -2.290 173.907 176.117 0.133 0.000 1.044 51 I CA -2.130 59.288 61.300 0.196 0.000 1.433 51 I CB 2.532 40.567 38.000 0.058 0.000 1.312 51 I HN 0.421 nan 8.210 nan 0.000 0.417 52 P HA 0.159 nan 4.420 nan 0.000 0.332 52 P C 1.088 178.244 177.300 -0.239 0.000 1.067 52 P CA 0.871 63.712 63.100 -0.432 0.000 1.316 52 P CB 0.453 31.576 31.700 -0.962 0.000 1.222 53 S N 1.918 117.486 115.700 -0.220 0.000 2.351 53 S HA -0.186 4.277 4.470 -0.012 0.000 0.220 53 S C 1.568 176.108 174.600 -0.101 0.000 1.035 53 S CA 2.141 60.263 58.200 -0.131 0.000 1.031 53 S CB -1.597 61.520 63.200 -0.139 0.000 0.928 53 S HN 0.150 nan 8.310 nan 0.000 0.433 54 N N 0.413 119.037 118.700 -0.126 0.000 2.187 54 N HA 0.304 5.037 4.740 -0.012 0.000 0.212 54 N C 1.111 176.586 175.510 -0.059 0.000 1.152 54 N CA 0.455 53.459 53.050 -0.077 0.000 0.872 54 N CB -0.143 38.299 38.487 -0.074 0.000 1.025 54 N HN 0.724 nan 8.380 nan 0.000 0.514 55 G N 0.552 109.304 108.800 -0.079 0.000 2.166 55 G HA2 -0.337 3.616 3.960 -0.012 0.000 0.260 55 G HA3 -0.337 3.616 3.960 -0.012 0.000 0.260 55 G C -0.129 174.771 174.900 -0.000 0.000 0.986 55 G CA -0.001 45.077 45.100 -0.037 0.000 0.683 55 G HN 0.346 nan 8.290 nan 0.000 0.527 56 R N 0.902 121.394 120.500 -0.014 0.000 2.640 56 R HA 0.378 4.710 4.340 -0.012 0.000 0.270 56 R C 0.805 177.220 176.300 0.191 0.000 1.024 56 R CA 1.242 57.390 56.100 0.080 0.000 1.085 56 R CB 0.171 30.522 30.300 0.086 0.000 0.963 56 R HN 0.651 nan 8.270 nan 0.000 0.426 57 T N -0.499 114.179 114.554 0.208 0.000 2.906 57 T HA 0.494 4.837 4.350 -0.012 0.000 0.295 57 T C -0.332 174.437 174.700 0.114 0.000 1.061 57 T CA -1.067 61.114 62.100 0.135 0.000 1.000 57 T CB 2.174 71.043 68.868 0.002 0.000 1.103 57 T HN 0.353 nan 8.240 nan 0.000 0.486 58 N N 1.280 119.946 118.700 -0.058 0.000 2.461 58 N HA 0.363 5.095 4.740 -0.012 0.000 0.284 58 N C -1.681 173.796 175.510 -0.055 0.000 1.049 58 N CA -0.392 52.672 53.050 0.022 0.000 0.889 58 N CB 1.858 40.339 38.487 -0.011 0.000 1.365 58 N HN 0.598 nan 8.380 nan 0.000 0.499 59 Y N 0.273 120.620 120.300 0.079 0.000 2.496 59 Y HA 0.284 4.827 4.550 -0.011 0.000 0.331 59 Y C 0.900 176.906 175.900 0.177 0.000 1.140 59 Y CA -0.917 57.195 58.100 0.020 0.000 1.166 59 Y CB 1.062 39.538 38.460 0.028 0.000 1.249 59 Y HN 0.384 nan 8.280 nan 0.000 0.479 60 N N 1.716 120.624 118.700 0.347 0.000 2.411 60 N HA -0.019 4.714 4.740 -0.012 0.000 0.259 60 N C 0.821 176.543 175.510 0.353 0.000 1.103 60 N CA 0.214 53.524 53.050 0.434 0.000 0.954 60 N CB 0.964 39.759 38.487 0.515 0.000 1.085 60 N HN 0.779 nan 8.380 nan 0.000 0.485 61 E N 3.658 124.006 120.200 0.247 0.000 2.136 61 E HA -0.290 4.053 4.350 -0.012 0.000 0.202 61 E C 1.342 177.992 176.600 0.084 0.000 1.019 61 E CA 1.723 58.205 56.400 0.137 0.000 0.819 61 E CB 0.064 29.826 29.700 0.103 0.000 0.739 61 E HN 0.695 nan 8.360 nan 0.000 0.458 62 K N -1.047 119.404 120.400 0.086 0.000 2.127 62 K HA -0.197 4.116 4.320 -0.012 0.000 0.208 62 K C 1.106 177.566 176.600 -0.232 0.000 1.047 62 K CA 1.681 57.923 56.287 -0.075 0.000 0.927 62 K CB -0.211 32.252 32.500 -0.063 0.000 0.716 62 K HN 0.204 nan 8.250 nan 0.000 0.450 63 F N 0.369 120.348 119.950 0.050 0.000 2.727 63 F HA 0.189 4.710 4.527 -0.011 0.000 0.302 63 F C 1.705 177.473 175.800 -0.053 0.000 1.097 63 F CA -0.053 57.963 58.000 0.026 0.000 1.330 63 F CB 0.273 39.312 39.000 0.065 0.000 1.084 63 F HN -0.115 nan 8.300 nan 0.000 0.578 64 K N 0.094 120.491 120.400 -0.005 0.000 2.127 64 K HA -0.159 4.154 4.320 -0.012 0.000 0.208 64 K C 0.898 177.370 176.600 -0.214 0.000 1.047 64 K CA 1.922 58.073 56.287 -0.226 0.000 0.927 64 K CB -0.227 32.149 32.500 -0.206 0.000 0.716 64 K HN 0.209 nan 8.250 nan 0.000 0.450 65 T N -1.043 113.440 114.554 -0.118 0.000 3.200 65 T HA 0.127 4.470 4.350 -0.012 0.000 0.284 65 T C 0.840 175.502 174.700 -0.063 0.000 1.009 65 T CA -0.336 61.701 62.100 -0.106 0.000 0.907 65 T CB 0.682 69.496 68.868 -0.089 0.000 1.120 65 T HN 0.008 nan 8.240 nan 0.000 0.534 66 K N 2.497 122.880 120.400 -0.028 0.000 2.067 66 K HA 0.421 4.734 4.320 -0.012 0.000 0.203 66 K C 0.579 177.190 176.600 0.018 0.000 1.048 66 K CA 0.535 56.831 56.287 0.015 0.000 0.954 66 K CB -0.014 32.536 32.500 0.084 0.000 0.737 66 K HN 0.311 nan 8.250 nan 0.000 0.444 67 A N 0.173 123.024 122.820 0.051 0.000 2.343 67 A HA 0.624 4.937 4.320 -0.012 0.000 0.316 67 A C -1.169 176.444 177.584 0.049 0.000 1.104 67 A CA -0.641 51.410 52.037 0.022 0.000 0.768 67 A CB 1.433 20.465 19.000 0.053 0.000 1.213 67 A HN 0.182 nan 8.150 nan 0.000 0.456 68 T N 3.138 117.692 114.554 0.000 0.000 2.840 68 T HA 0.501 4.844 4.350 -0.012 0.000 0.287 68 T C -0.864 173.836 174.700 -0.001 0.000 0.991 68 T CA -0.339 61.797 62.100 0.061 0.000 0.964 68 T CB 0.751 69.610 68.868 -0.015 0.000 0.954 68 T HN 0.347 nan 8.240 nan 0.000 0.438 69 L N 4.168 125.442 121.223 0.084 0.000 2.295 69 L HA 0.726 5.059 4.340 -0.012 0.000 0.285 69 L C 0.920 177.820 176.870 0.051 0.000 1.035 69 L CA -0.026 54.792 54.840 -0.037 0.000 0.806 69 L CB 1.195 43.200 42.059 -0.091 0.000 1.214 69 L HN 0.932 nan 8.230 nan 0.000 0.426 70 T N 0.097 114.706 114.554 0.091 0.000 2.716 70 T HA 0.888 5.230 4.350 -0.012 0.000 0.286 70 T C -0.740 174.096 174.700 0.227 0.000 1.052 70 T CA -0.804 61.374 62.100 0.130 0.000 1.024 70 T CB 1.757 70.686 68.868 0.103 0.000 1.349 70 T HN 0.228 nan 8.240 nan 0.000 0.525 71 V N 0.319 120.371 119.914 0.229 0.000 3.114 71 V HA 0.670 4.783 4.120 -0.012 0.000 0.308 71 V C -1.771 174.528 176.094 0.341 0.000 1.168 71 V CA -0.707 61.781 62.300 0.315 0.000 1.015 71 V CB 2.302 34.199 31.823 0.123 0.000 1.050 71 V HN 1.154 nan 8.190 nan 0.000 0.433 72 D N 2.330 122.980 120.400 0.417 0.000 2.469 72 D HA 0.369 5.002 4.640 -0.012 0.000 0.251 72 D C 0.504 176.963 176.300 0.264 0.000 1.173 72 D CA -0.406 53.770 54.000 0.293 0.000 0.882 72 D CB 1.775 42.755 40.800 0.301 0.000 1.129 72 D HN 0.450 nan 8.370 nan 0.000 0.549 73 K N 1.074 121.612 120.400 0.230 0.000 2.097 73 K HA -0.108 4.205 4.320 -0.012 0.000 0.205 73 K C 1.890 178.528 176.600 0.065 0.000 1.050 73 K CA 1.350 57.768 56.287 0.219 0.000 0.938 73 K CB 0.126 32.727 32.500 0.170 0.000 0.718 73 K HN 0.481 nan 8.250 nan 0.000 0.442 74 S N 0.817 116.544 115.700 0.046 0.000 2.383 74 S HA -0.115 4.348 4.470 -0.012 0.000 0.227 74 S C 1.941 176.514 174.600 -0.044 0.000 1.026 74 S CA 1.489 59.690 58.200 0.001 0.000 0.981 74 S CB -0.267 62.941 63.200 0.012 0.000 0.818 74 S HN 0.261 nan 8.310 nan 0.000 0.472 75 S N 1.184 116.859 115.700 -0.041 0.000 2.605 75 S HA 0.223 4.686 4.470 -0.012 0.000 0.217 75 S C 0.603 175.053 174.600 -0.250 0.000 0.958 75 S CA 0.050 58.193 58.200 -0.094 0.000 0.919 75 S CB -1.077 62.112 63.200 -0.019 0.000 0.780 75 S HN 0.670 nan 8.310 nan 0.000 0.507 76 N N 1.005 119.459 118.700 -0.409 0.000 2.714 76 N HA -0.141 4.592 4.740 -0.012 0.000 0.252 76 N C -1.295 173.623 175.510 -0.987 0.000 1.014 76 N CA 0.918 53.350 53.050 -1.030 0.000 0.735 76 N CB -0.981 37.043 38.487 -0.772 0.000 0.924 76 N HN 0.494 nan 8.380 nan 0.000 0.540 77 T N 0.361 114.615 114.554 -0.501 0.000 2.861 77 T HA 0.661 5.004 4.350 -0.012 0.000 0.287 77 T C -0.320 174.439 174.700 0.099 0.000 1.003 77 T CA -0.299 61.665 62.100 -0.227 0.000 0.977 77 T CB 1.926 70.633 68.868 -0.268 0.000 0.996 77 T HN 0.357 nan 8.240 nan 0.000 0.448 78 A N 2.796 125.663 122.820 0.079 0.000 2.317 78 A HA 0.843 5.156 4.320 -0.012 0.000 0.327 78 A C -1.539 176.088 177.584 0.072 0.000 1.178 78 A CA -0.605 51.584 52.037 0.252 0.000 0.817 78 A CB 0.593 19.828 19.000 0.391 0.000 1.189 78 A HN 0.804 nan 8.150 nan 0.000 0.489 79 Y N 0.239 120.729 120.300 0.318 0.000 2.536 79 Y HA 0.696 5.240 4.550 -0.011 0.000 0.347 79 Y C -0.020 175.722 175.900 -0.263 0.000 1.000 79 Y CA -0.734 57.424 58.100 0.098 0.000 1.051 79 Y CB 2.498 40.968 38.460 0.018 0.000 1.259 79 Y HN 0.683 nan 8.280 nan 0.000 0.468 80 M N 3.163 122.480 119.600 -0.472 0.000 2.149 80 M HA 0.328 4.801 4.480 -0.012 0.000 0.273 80 M C -1.609 174.408 176.300 -0.471 0.000 0.972 80 M CA -0.351 54.449 55.300 -0.833 0.000 0.984 80 M CB 1.510 32.991 32.600 -1.866 0.000 1.699 80 M HN 0.856 nan 8.290 nan 0.000 0.462 81 Q N 3.823 123.454 119.800 -0.281 0.000 2.212 81 Q HA 0.828 5.161 4.340 -0.012 0.000 0.238 81 Q C -1.808 174.072 176.000 -0.200 0.000 0.955 81 Q CA -0.559 55.126 55.803 -0.197 0.000 0.906 81 Q CB 1.447 30.111 28.738 -0.124 0.000 1.215 81 Q HN 0.852 nan 8.270 nan 0.000 0.478 82 L N 1.294 122.519 121.223 0.005 0.000 2.666 82 L HA 0.335 4.668 4.340 -0.012 0.000 0.259 82 L C -0.745 176.142 176.870 0.028 0.000 0.919 82 L CA -0.587 54.266 54.840 0.023 0.000 0.927 82 L CB 2.330 44.405 42.059 0.027 0.000 1.423 82 L HN 0.874 nan 8.230 nan 0.000 0.426 83 T N -2.580 111.998 114.554 0.041 0.000 2.883 83 T HA 0.328 4.671 4.350 -0.012 0.000 0.284 83 T C 0.792 175.525 174.700 0.056 0.000 1.041 83 T CA -0.103 62.019 62.100 0.036 0.000 1.007 83 T CB 1.837 70.720 68.868 0.024 0.000 1.220 83 T HN 0.342 nan 8.240 nan 0.000 0.552 84 S N -0.206 115.520 115.700 0.044 0.000 2.400 84 S HA -0.111 4.352 4.470 -0.012 0.000 0.232 84 S C 1.788 176.428 174.600 0.067 0.000 1.025 84 S CA 1.162 59.394 58.200 0.053 0.000 0.993 84 S CB -0.749 62.469 63.200 0.030 0.000 0.808 84 S HN 0.700 nan 8.310 nan 0.000 0.478 85 E N 1.225 121.461 120.200 0.060 0.000 2.331 85 E HA -0.122 4.221 4.350 -0.012 0.000 0.199 85 E C 1.024 177.694 176.600 0.117 0.000 1.008 85 E CA 0.815 57.257 56.400 0.070 0.000 0.843 85 E CB -0.326 29.402 29.700 0.046 0.000 0.761 85 E HN 0.616 nan 8.360 nan 0.000 0.507 86 D N 0.278 120.763 120.400 0.142 0.000 2.350 86 D HA 0.021 4.654 4.640 -0.012 0.000 0.213 86 D C 0.128 176.587 176.300 0.266 0.000 1.031 86 D CA 0.135 54.275 54.000 0.233 0.000 0.861 86 D CB 0.190 41.110 40.800 0.200 0.000 0.926 86 D HN -0.110 nan 8.370 nan 0.000 0.520 87 S N 0.714 116.520 115.700 0.177 0.000 2.537 87 S HA 0.472 4.934 4.470 -0.012 0.000 0.286 87 S C 0.412 175.072 174.600 0.099 0.000 1.299 87 S CA -0.200 58.097 58.200 0.161 0.000 1.067 87 S CB 1.232 64.513 63.200 0.134 0.000 0.864 87 S HN 0.404 nan 8.310 nan 0.000 0.494 88 A N 2.454 125.304 122.820 0.050 0.000 2.402 88 A HA 0.493 4.806 4.320 -0.012 0.000 0.295 88 A C -1.529 175.930 177.584 -0.208 0.000 1.001 88 A CA -0.834 51.120 52.037 -0.137 0.000 0.592 88 A CB 0.300 19.084 19.000 -0.360 0.000 1.404 88 A HN 0.589 nan 8.150 nan 0.000 0.493 89 V N 1.042 120.802 119.914 -0.256 0.000 2.383 89 V HA 0.501 4.614 4.120 -0.012 0.000 0.275 89 V C -1.176 174.681 176.094 -0.395 0.000 1.036 89 V CA -0.095 62.064 62.300 -0.235 0.000 0.889 89 V CB 0.515 32.251 31.823 -0.146 0.000 0.985 89 V HN 0.635 nan 8.190 nan 0.000 0.459 90 Y N 4.439 124.696 120.300 -0.073 0.000 2.331 90 Y HA 0.594 5.137 4.550 -0.012 0.000 0.338 90 Y C -0.255 175.591 175.900 -0.090 0.000 0.976 90 Y CA -0.573 57.544 58.100 0.028 0.000 1.137 90 Y CB 1.073 39.621 38.460 0.146 0.000 1.172 90 Y HN 0.526 nan 8.280 nan 0.000 0.478 91 Y N 1.912 122.316 120.300 0.174 0.000 2.457 91 Y HA 0.573 5.117 4.550 -0.009 0.000 0.333 91 Y C 0.329 175.981 175.900 -0.413 0.000 1.119 91 Y CA -1.131 56.932 58.100 -0.062 0.000 1.143 91 Y CB 1.386 39.760 38.460 -0.144 0.000 1.230 91 Y HN 0.721 nan 8.280 nan 0.000 0.469 92 c N 0.629 118.924 118.600 -0.508 0.000 2.470 92 c HA 1.038 5.601 4.570 -0.012 0.000 0.341 92 c C -0.232 173.469 174.090 -0.650 0.000 1.190 92 c CA -0.732 54.975 56.329 -1.036 0.000 1.904 92 c CB 0.562 42.193 42.510 -1.466 0.000 2.354 92 c HN 1.038 nan 8.230 nan 0.000 0.509 93 A N 1.882 124.342 122.820 -0.601 0.000 2.609 93 A HA 0.955 5.268 4.320 -0.012 0.000 0.291 93 A C -0.787 176.748 177.584 -0.081 0.000 1.096 93 A CA -0.907 50.885 52.037 -0.408 0.000 0.684 93 A CB 1.299 19.757 19.000 -0.903 0.000 1.282 93 A HN 1.231 nan 8.150 nan 0.000 0.412 94 R N -0.390 120.139 120.500 0.047 0.000 2.832 94 R HA 0.861 5.194 4.340 -0.012 0.000 0.271 94 R C -0.801 175.628 176.300 0.215 0.000 0.996 94 R CA 0.093 56.314 56.100 0.201 0.000 0.977 94 R CB 1.801 32.137 30.300 0.060 0.000 1.168 94 R HN 1.271 nan 8.270 nan 0.000 0.482 95 S N 1.292 117.252 115.700 0.433 0.000 2.603 95 S HA 0.563 5.026 4.470 -0.012 0.000 0.274 95 S C -2.914 171.976 174.600 0.483 0.000 1.168 95 S CA -1.125 57.309 58.200 0.390 0.000 0.963 95 S CB 2.547 65.921 63.200 0.289 0.000 1.078 95 S HN 0.604 nan 8.310 nan 0.000 0.477 96 P HA 0.500 nan 4.420 nan 0.000 0.328 96 P C -0.139 177.314 177.300 0.255 0.000 1.288 96 P CA -0.425 62.814 63.100 0.232 0.000 0.786 96 P CB 0.688 32.472 31.700 0.141 0.000 1.388 97 S N -0.814 114.970 115.700 0.140 0.000 3.524 97 S HA -0.165 4.298 4.470 -0.012 0.000 0.377 97 S C -0.490 174.120 174.600 0.016 0.000 0.949 97 S CA 0.320 58.575 58.200 0.092 0.000 1.264 97 S CB -2.327 60.982 63.200 0.182 0.000 0.918 97 S HN 0.397 nan 8.310 nan 0.000 0.517 98 D N 1.350 121.710 120.400 -0.067 0.000 2.455 98 D HA 0.428 5.061 4.640 -0.012 0.000 0.241 98 D C 0.113 176.204 176.300 -0.349 0.000 1.138 98 D CA 0.763 54.719 54.000 -0.073 0.000 0.877 98 D CB 0.159 40.960 40.800 0.001 0.000 1.187 98 D HN 0.483 nan 8.370 nan 0.000 0.451 99 Y N -0.001 120.330 120.300 0.051 0.000 2.477 99 Y HA 0.456 5.000 4.550 -0.010 0.000 0.347 99 Y C -0.636 175.427 175.900 0.272 0.000 0.981 99 Y CA -1.035 57.111 58.100 0.077 0.000 1.033 99 Y CB 1.352 39.779 38.460 -0.056 0.000 1.245 99 Y HN 0.320 nan 8.280 nan 0.000 0.455 100 W N 0.990 122.310 121.300 0.034 0.000 2.647 100 W HA 0.695 5.350 4.660 -0.009 0.000 0.353 100 W C 0.482 177.050 176.519 0.081 0.000 1.080 100 W CA -1.354 56.001 57.345 0.017 0.000 1.208 100 W CB 1.203 30.629 29.460 -0.057 0.000 1.396 100 W HN 0.664 nan 8.180 nan 0.000 0.573 101 G N 0.319 109.280 108.800 0.268 0.000 2.611 101 G HA2 0.085 4.038 3.960 -0.012 0.000 0.273 101 G HA3 0.085 4.038 3.960 -0.012 0.000 0.273 101 G C 0.297 175.396 174.900 0.333 0.000 1.305 101 G CA -0.322 44.900 45.100 0.203 0.000 1.010 101 G HN 0.564 nan 8.290 nan 0.000 0.509 102 Q N -0.594 119.330 119.800 0.206 0.000 2.389 102 Q HA 0.221 4.554 4.340 -0.012 0.000 0.204 102 Q C 1.150 177.229 176.000 0.131 0.000 0.944 102 Q CA 0.668 56.598 55.803 0.212 0.000 0.908 102 Q CB 0.215 29.020 28.738 0.113 0.000 1.002 102 Q HN 0.994 nan 8.270 nan 0.000 0.493 103 G N 0.748 109.512 108.800 -0.061 0.000 2.785 103 G HA2 -0.166 3.787 3.960 -0.012 0.000 0.686 103 G HA3 -0.166 3.787 3.960 -0.012 0.000 0.686 103 G C -0.615 174.159 174.900 -0.210 0.000 1.155 103 G CA -0.637 44.157 45.100 -0.511 0.000 0.760 103 G HN 0.036 nan 8.290 nan 0.000 0.624 104 T N 2.284 116.766 114.554 -0.121 0.000 2.772 104 T HA 0.590 4.933 4.350 -0.012 0.000 0.288 104 T C 0.505 175.232 174.700 0.046 0.000 0.994 104 T CA -0.086 62.025 62.100 0.018 0.000 0.951 104 T CB 1.290 70.228 68.868 0.116 0.000 0.933 104 T HN 0.742 nan 8.240 nan 0.000 0.447 105 T N 5.205 119.775 114.554 0.027 0.000 2.738 105 T HA 0.295 4.638 4.350 -0.012 0.000 0.294 105 T C -0.090 174.669 174.700 0.099 0.000 0.914 105 T CA -0.353 61.773 62.100 0.044 0.000 1.052 105 T CB -0.014 68.866 68.868 0.020 0.000 0.897 105 T HN 0.332 nan 8.240 nan 0.000 0.522 106 L N 4.317 125.639 121.223 0.165 0.000 2.296 106 L HA 0.468 4.801 4.340 -0.012 0.000 0.286 106 L C -0.345 176.627 176.870 0.169 0.000 1.023 106 L CA -0.385 54.568 54.840 0.188 0.000 0.812 106 L CB 1.354 43.592 42.059 0.297 0.000 1.223 106 L HN 0.549 nan 8.230 nan 0.000 0.421 107 T N 4.179 118.820 114.554 0.145 0.000 2.779 107 T HA 0.319 4.662 4.350 -0.012 0.000 0.280 107 T C -0.536 174.263 174.700 0.164 0.000 0.987 107 T CA -0.321 61.877 62.100 0.164 0.000 0.966 107 T CB 1.909 70.881 68.868 0.174 0.000 0.933 107 T HN 0.426 nan 8.240 nan 0.000 0.442 108 V N 2.895 122.902 119.914 0.155 0.000 2.326 108 V HA 0.853 4.965 4.120 -0.012 0.000 0.281 108 V C -0.604 175.560 176.094 0.117 0.000 1.015 108 V CA -0.131 62.244 62.300 0.125 0.000 0.823 108 V CB 0.981 32.863 31.823 0.098 0.000 1.009 108 V HN 0.832 nan 8.190 nan 0.000 0.436 109 S N 3.750 119.526 115.700 0.126 0.000 2.541 109 S HA 0.566 5.029 4.470 -0.012 0.000 0.271 109 S C 0.539 175.142 174.600 0.004 0.000 1.133 109 S CA 0.074 58.313 58.200 0.066 0.000 0.876 109 S CB 2.263 65.552 63.200 0.149 0.000 1.105 109 S HN 1.355 nan 8.310 nan 0.000 0.470 110 S N 2.147 117.803 115.700 -0.074 0.000 2.577 110 S HA 0.480 4.943 4.470 -0.012 0.000 0.219 110 S C 0.767 175.255 174.600 -0.186 0.000 0.962 110 S CA 0.000 58.150 58.200 -0.083 0.000 0.921 110 S CB -0.092 63.073 63.200 -0.059 0.000 0.789 110 S HN 1.044 nan 8.310 nan 0.000 0.497 111 A N 1.843 124.422 122.820 -0.401 0.000 2.483 111 A HA 0.462 4.775 4.320 -0.012 0.000 0.238 111 A C 0.210 177.446 177.584 -0.580 0.000 1.070 111 A CA -0.123 51.492 52.037 -0.702 0.000 0.770 111 A CB 0.192 18.311 19.000 -1.469 0.000 1.008 111 A HN 0.489 nan 8.150 nan 0.000 0.497 112 K N 0.545 120.754 120.400 -0.318 0.000 2.156 112 K HA 0.425 4.738 4.320 -0.012 0.000 0.250 112 K C -0.325 176.387 176.600 0.188 0.000 0.955 112 K CA -0.415 55.863 56.287 -0.015 0.000 0.855 112 K CB 1.404 33.901 32.500 -0.005 0.000 1.101 112 K HN 0.610 nan 8.250 nan 0.000 0.434 113 T N 2.677 117.415 114.554 0.307 0.000 2.642 113 T HA -0.015 4.328 4.350 -0.012 0.000 0.258 113 T C -0.327 174.543 174.700 0.283 0.000 1.022 113 T CA 0.489 62.803 62.100 0.356 0.000 1.266 113 T CB -0.586 68.414 68.868 0.220 0.000 0.987 113 T HN 0.416 nan 8.240 nan 0.000 0.518 114 T N 3.333 118.096 114.554 0.349 0.000 2.797 114 T HA 0.615 4.958 4.350 -0.012 0.000 0.279 114 T C 0.383 175.234 174.700 0.252 0.000 0.991 114 T CA -0.755 61.492 62.100 0.245 0.000 0.979 114 T CB 1.490 70.471 68.868 0.189 0.000 0.943 114 T HN 0.647 nan 8.240 nan 0.000 0.444 115 A N 5.257 128.191 122.820 0.190 0.000 2.371 115 A HA 0.666 4.979 4.320 -0.012 0.000 0.257 115 A C -2.112 175.501 177.584 0.048 0.000 1.089 115 A CA -1.452 50.678 52.037 0.156 0.000 0.794 115 A CB -0.153 18.928 19.000 0.136 0.000 1.029 115 A HN 0.557 nan 8.150 nan 0.000 0.488 116 P HA 0.223 nan 4.420 nan 0.000 0.274 116 P C -0.644 176.600 177.300 -0.093 0.000 1.237 116 P CA -0.191 62.884 63.100 -0.042 0.000 0.793 116 P CB 0.969 32.558 31.700 -0.185 0.000 0.977 117 S N 0.486 116.091 115.700 -0.157 0.000 2.442 117 S HA 0.352 4.815 4.470 -0.012 0.000 0.297 117 S C -0.022 174.217 174.600 -0.601 0.000 1.131 117 S CA -0.664 57.332 58.200 -0.341 0.000 1.092 117 S CB 0.803 63.800 63.200 -0.338 0.000 0.998 117 S HN 0.205 nan 8.310 nan 0.000 0.478 118 V N 4.776 124.393 119.914 -0.495 0.000 2.311 118 V HA 0.352 4.465 4.120 -0.012 0.000 0.275 118 V C -1.217 174.704 176.094 -0.289 0.000 1.022 118 V CA -0.660 61.422 62.300 -0.364 0.000 0.830 118 V CB -0.295 31.415 31.823 -0.188 0.000 1.012 118 V HN 0.737 nan 8.190 nan 0.000 0.452 119 Y N 6.290 126.606 120.300 0.026 0.000 2.361 119 Y HA 0.556 5.099 4.550 -0.012 0.000 0.332 119 Y C -2.012 173.918 175.900 0.049 0.000 1.101 119 Y CA -3.535 54.587 58.100 0.037 0.000 1.137 119 Y CB 1.192 39.676 38.460 0.041 0.000 1.207 119 Y HN 0.403 nan 8.280 nan 0.000 0.463 120 P HA 0.169 nan 4.420 nan 0.000 0.275 120 P C -1.064 176.332 177.300 0.159 0.000 1.228 120 P CA -0.194 63.010 63.100 0.174 0.000 0.786 120 P CB 1.263 33.059 31.700 0.160 0.000 0.927 121 L N 2.583 123.893 121.223 0.144 0.000 2.377 121 L HA 0.659 4.992 4.340 -0.012 0.000 0.270 121 L C -0.003 176.892 176.870 0.042 0.000 0.991 121 L CA -0.625 54.275 54.840 0.099 0.000 0.851 121 L CB 0.732 42.853 42.059 0.103 0.000 1.218 121 L HN 0.494 nan 8.230 nan 0.000 0.420 122 A N 4.736 127.583 122.820 0.045 0.000 2.475 122 A HA 0.985 5.298 4.320 -0.012 0.000 0.301 122 A C -2.671 174.945 177.584 0.053 0.000 1.059 122 A CA -1.250 50.801 52.037 0.023 0.000 0.710 122 A CB 1.225 20.323 19.000 0.164 0.000 1.288 122 A HN 0.438 nan 8.150 nan 0.000 0.408 123 P HA 0.199 nan 4.420 nan 0.000 0.267 123 P C 0.008 177.368 177.300 0.100 0.000 1.200 123 P CA -0.084 63.056 63.100 0.067 0.000 0.772 123 P CB 0.253 32.002 31.700 0.082 0.000 0.855 124 V N 3.795 123.750 119.914 0.068 0.000 2.644 124 V HA -0.208 3.905 4.120 -0.012 0.000 0.303 124 V C 1.668 177.809 176.094 0.079 0.000 1.058 124 V CA 0.570 62.908 62.300 0.062 0.000 1.228 124 V CB -1.870 29.978 31.823 0.042 0.000 0.861 124 V HN 1.075 nan 8.190 nan 0.000 0.484 125 C N 3.130 122.479 119.300 0.082 0.000 0.228 125 C HA -0.316 4.137 4.460 -0.012 0.000 0.020 125 C C 2.401 177.459 174.990 0.113 0.000 0.183 125 C CA 0.805 59.872 59.018 0.082 0.000 0.505 125 C CB -2.072 25.697 27.740 0.048 0.000 3.211 125 C HN 1.380 nan 8.230 nan 0.000 1.117 126 G N 1.359 110.205 108.800 0.076 0.000 3.569 126 G HA2 0.116 4.069 3.960 -0.012 0.000 0.224 126 G HA3 0.116 4.069 3.960 -0.012 0.000 0.224 126 G C -0.247 174.746 174.900 0.154 0.000 1.013 126 G CA 2.153 47.299 45.100 0.077 0.000 0.737 126 G HN 1.191 nan 8.290 nan 0.000 1.230 127 D N -2.877 117.605 120.400 0.136 0.000 2.301 127 D HA 0.304 4.937 4.640 -0.012 0.000 0.203 127 D C -0.685 175.670 176.300 0.092 0.000 1.300 127 D CA -0.224 53.873 54.000 0.162 0.000 0.899 127 D CB 0.784 41.698 40.800 0.190 0.000 1.597 127 D HN 0.266 nan 8.370 nan 0.000 0.538 128 T N 1.915 116.509 114.554 0.067 0.000 2.738 128 T HA 0.163 4.506 4.350 -0.012 0.000 0.277 128 T C 0.874 175.600 174.700 0.042 0.000 0.981 128 T CA 0.559 62.685 62.100 0.043 0.000 1.211 128 T CB -0.221 68.665 68.868 0.029 0.000 0.932 128 T HN 0.511 nan 8.240 nan 0.000 0.522 129 T N 3.133 117.710 114.554 0.039 0.000 2.785 129 T HA 0.313 4.656 4.350 -0.012 0.000 0.339 129 T C 0.617 175.336 174.700 0.031 0.000 1.047 129 T CA 0.148 62.269 62.100 0.035 0.000 1.135 129 T CB -0.167 68.716 68.868 0.026 0.000 1.085 129 T HN 1.356 nan 8.240 nan 0.000 0.510 130 G N 0.295 109.114 108.800 0.031 0.000 2.351 130 G HA2 0.292 4.245 3.960 -0.012 0.000 0.353 130 G HA3 0.292 4.245 3.960 -0.012 0.000 0.353 130 G C 0.376 175.292 174.900 0.027 0.000 1.358 130 G CA 0.334 45.449 45.100 0.025 0.000 0.995 130 G HN 1.465 nan 8.290 nan 0.000 0.611 131 S N -1.155 114.557 115.700 0.019 0.000 2.406 131 S HA 0.237 4.700 4.470 -0.012 0.000 0.228 131 S C 1.362 175.974 174.600 0.019 0.000 1.020 131 S CA 2.025 60.236 58.200 0.018 0.000 0.965 131 S CB -0.442 62.764 63.200 0.011 0.000 0.798 131 S HN 2.167 nan 8.310 nan 0.000 0.488 132 S N -0.618 115.090 115.700 0.014 0.000 2.671 132 S HA 0.798 5.261 4.470 -0.012 0.000 0.299 132 S C -0.943 173.659 174.600 0.003 0.000 1.116 132 S CA -0.601 57.602 58.200 0.004 0.000 0.912 132 S CB 1.709 64.899 63.200 -0.017 0.000 1.130 132 S HN 0.337 nan 8.310 nan 0.000 0.501 133 V N 0.548 120.448 119.914 -0.023 0.000 2.925 133 V HA 0.724 4.837 4.120 -0.012 0.000 0.311 133 V C -1.065 174.936 176.094 -0.156 0.000 1.104 133 V CA -0.222 62.044 62.300 -0.057 0.000 0.954 133 V CB 2.416 34.246 31.823 0.012 0.000 1.022 133 V HN 1.141 nan 8.190 nan 0.000 0.427 134 T N 6.807 121.260 114.554 -0.169 0.000 2.779 134 T HA 0.656 4.999 4.350 -0.012 0.000 0.280 134 T C -0.796 173.734 174.700 -0.284 0.000 0.987 134 T CA -0.255 61.724 62.100 -0.203 0.000 0.966 134 T CB 1.108 69.915 68.868 -0.101 0.000 0.933 134 T HN 0.366 nan 8.240 nan 0.000 0.442 135 L N 1.803 122.801 121.223 -0.375 0.000 2.343 135 L HA 1.025 5.358 4.340 -0.012 0.000 0.264 135 L C 0.863 177.634 176.870 -0.165 0.000 1.050 135 L CA -0.544 54.075 54.840 -0.367 0.000 0.956 135 L CB 0.894 42.618 42.059 -0.558 0.000 1.576 135 L HN 0.874 nan 8.230 nan 0.000 0.521 136 G N -1.443 107.384 108.800 0.044 0.000 2.328 136 G HA2 0.471 4.424 3.960 -0.012 0.000 0.295 136 G HA3 0.471 4.424 3.960 -0.012 0.000 0.295 136 G C -2.288 172.863 174.900 0.418 0.000 1.413 136 G CA -0.437 44.850 45.100 0.312 0.000 0.817 136 G HN 0.580 nan 8.290 nan 0.000 0.546 137 c N -0.254 118.569 118.600 0.372 0.000 2.547 137 c HA 0.735 5.298 4.570 -0.012 0.000 0.313 137 c C -0.522 173.652 174.090 0.139 0.000 1.191 137 c CA -0.629 55.798 56.329 0.163 0.000 1.474 137 c CB 0.937 43.415 42.510 -0.053 0.000 2.081 137 c HN 0.862 nan 8.230 nan 0.000 0.476 138 L N 4.314 125.612 121.223 0.124 0.000 2.280 138 L HA 0.714 5.047 4.340 -0.012 0.000 0.287 138 L C -0.718 176.172 176.870 0.032 0.000 1.023 138 L CA 0.105 55.023 54.840 0.129 0.000 0.819 138 L CB 1.143 43.329 42.059 0.213 0.000 1.212 138 L HN 0.506 nan 8.230 nan 0.000 0.420 139 V N 5.994 125.932 119.914 0.039 0.000 2.294 139 V HA 0.434 4.547 4.120 -0.012 0.000 0.272 139 V C 0.066 176.230 176.094 0.117 0.000 1.027 139 V CA -0.601 61.689 62.300 -0.017 0.000 0.823 139 V CB 0.854 32.638 31.823 -0.064 0.000 1.030 139 V HN 0.771 nan 8.190 nan 0.000 0.457 140 K N 3.305 123.727 120.400 0.036 0.000 2.203 140 K HA 0.647 4.960 4.320 -0.012 0.000 0.251 140 K C 0.686 177.351 176.600 0.108 0.000 0.944 140 K CA 0.133 56.481 56.287 0.103 0.000 0.829 140 K CB 1.697 34.268 32.500 0.118 0.000 1.125 140 K HN 0.871 nan 8.250 nan 0.000 0.430 141 G N 3.224 112.070 108.800 0.077 0.000 2.298 141 G HA2 -0.269 3.684 3.960 -0.012 0.000 0.287 141 G HA3 -0.269 3.684 3.960 -0.012 0.000 0.287 141 G C -0.755 174.196 174.900 0.085 0.000 1.075 141 G CA 0.921 46.044 45.100 0.039 0.000 0.960 141 G HN 0.653 nan 8.290 nan 0.000 0.502 142 Y N -2.161 118.154 120.300 0.026 0.000 2.602 142 Y HA 0.899 5.442 4.550 -0.012 0.000 0.330 142 Y C -0.398 175.636 175.900 0.223 0.000 1.114 142 Y CA -3.112 54.963 58.100 -0.041 0.000 1.182 142 Y CB 1.508 39.733 38.460 -0.391 0.000 1.305 142 Y HN 0.552 nan 8.280 nan 0.000 0.502 143 F N 2.438 122.518 119.950 0.217 0.000 2.660 143 F HA 0.516 5.036 4.527 -0.012 0.000 0.320 143 F C -3.132 172.911 175.800 0.405 0.000 1.099 143 F CA -1.753 56.429 58.000 0.304 0.000 1.061 143 F CB 2.010 41.122 39.000 0.188 0.000 1.300 143 F HN 0.482 nan 8.300 nan 0.000 0.479 144 P HA 0.293 nan 4.420 nan 0.000 0.301 144 P C -1.065 176.110 177.300 -0.209 0.000 1.309 144 P CA -0.283 62.254 63.100 -0.939 0.000 0.782 144 P CB 1.390 32.561 31.700 -0.882 0.000 1.282 145 E N 0.187 120.121 120.200 -0.444 0.000 2.392 145 E HA 0.232 4.575 4.350 -0.012 0.000 0.259 145 E C -1.775 174.763 176.600 -0.103 0.000 1.108 145 E CA -1.104 55.165 56.400 -0.219 0.000 0.916 145 E CB -0.218 29.218 29.700 -0.442 0.000 0.989 145 E HN 0.459 nan 8.360 nan 0.000 0.432 146 P HA 0.352 nan 4.420 nan 0.000 0.310 146 P C -1.286 176.029 177.300 0.025 0.000 1.292 146 P CA -0.649 62.450 63.100 -0.002 0.000 0.861 146 P CB 1.222 32.896 31.700 -0.044 0.000 1.337 147 V N -0.500 119.350 119.914 -0.107 0.000 2.540 147 V HA 0.391 4.504 4.120 -0.012 0.000 0.302 147 V C -0.479 175.524 176.094 -0.151 0.000 1.035 147 V CA -0.260 61.898 62.300 -0.237 0.000 0.873 147 V CB 1.890 33.285 31.823 -0.714 0.000 0.992 147 V HN 0.554 nan 8.190 nan 0.000 0.428 148 T N 7.321 121.798 114.554 -0.129 0.000 2.749 148 T HA 0.526 4.869 4.350 -0.012 0.000 0.287 148 T C -0.593 174.023 174.700 -0.139 0.000 0.970 148 T CA -0.012 62.025 62.100 -0.106 0.000 0.980 148 T CB 0.693 69.511 68.868 -0.082 0.000 0.924 148 T HN 0.522 nan 8.240 nan 0.000 0.456 149 L N 4.878 126.018 121.223 -0.138 0.000 2.349 149 L HA 0.743 5.076 4.340 -0.012 0.000 0.278 149 L C 0.020 176.766 176.870 -0.207 0.000 0.996 149 L CA -0.329 54.385 54.840 -0.209 0.000 0.825 149 L CB 1.501 43.430 42.059 -0.218 0.000 1.243 149 L HN 0.760 nan 8.230 nan 0.000 0.412 150 T N -0.457 113.932 114.554 -0.275 0.000 2.907 150 T HA 0.601 4.944 4.350 -0.012 0.000 0.290 150 T C -1.298 173.187 174.700 -0.358 0.000 1.066 150 T CA -0.624 61.361 62.100 -0.192 0.000 1.012 150 T CB 1.341 70.165 68.868 -0.073 0.000 1.184 150 T HN 0.553 nan 8.240 nan 0.000 0.522 151 W N 0.861 122.150 121.300 -0.018 0.000 2.600 151 W HA 0.510 5.163 4.660 -0.012 0.000 0.325 151 W C -0.157 176.358 176.519 -0.007 0.000 1.034 151 W CA -0.530 56.806 57.345 -0.014 0.000 1.226 151 W CB 1.070 30.516 29.460 -0.023 0.000 1.379 151 W HN 0.802 nan 8.180 nan 0.000 0.466 152 N N 2.064 120.904 118.700 0.234 0.000 2.714 152 N HA -0.241 4.492 4.740 -0.012 0.000 0.252 152 N C 0.093 175.655 175.510 0.086 0.000 1.014 152 N CA 1.708 54.844 53.050 0.143 0.000 0.735 152 N CB -1.673 36.901 38.487 0.145 0.000 0.924 152 N HN 0.518 nan 8.380 nan 0.000 0.540 153 S N -2.666 113.063 115.700 0.049 0.000 3.641 153 S HA -0.127 4.336 4.470 -0.012 0.000 0.346 153 S C 1.412 176.029 174.600 0.029 0.000 1.074 153 S CA 1.737 59.950 58.200 0.021 0.000 1.026 153 S CB -1.587 61.624 63.200 0.018 0.000 0.908 153 S HN 1.624 nan 8.310 nan 0.000 0.479 154 G N -0.214 108.615 108.800 0.049 0.000 2.205 154 G HA2 -0.374 3.579 3.960 -0.012 0.000 0.261 154 G HA3 -0.374 3.579 3.960 -0.012 0.000 0.261 154 G C 1.081 176.013 174.900 0.055 0.000 0.980 154 G CA 1.188 46.317 45.100 0.049 0.000 0.632 154 G HN 1.719 nan 8.290 nan 0.000 0.533 155 S N -1.006 114.730 115.700 0.061 0.000 2.406 155 S HA 0.302 4.765 4.470 -0.012 0.000 0.228 155 S C 1.096 175.729 174.600 0.055 0.000 1.020 155 S CA 1.275 59.505 58.200 0.050 0.000 0.965 155 S CB 0.086 63.314 63.200 0.048 0.000 0.798 155 S HN 0.846 nan 8.310 nan 0.000 0.488 156 L N 2.374 123.652 121.223 0.090 0.000 2.288 156 L HA 0.560 4.893 4.340 -0.012 0.000 0.283 156 L C 0.781 177.698 176.870 0.078 0.000 1.072 156 L CA -0.055 54.827 54.840 0.070 0.000 0.862 156 L CB 0.795 42.909 42.059 0.092 0.000 1.245 156 L HN 0.291 nan 8.230 nan 0.000 0.432 157 S N 0.715 116.430 115.700 0.025 0.000 2.589 157 S HA 0.292 4.755 4.470 -0.012 0.000 0.235 157 S C 0.451 175.031 174.600 -0.034 0.000 1.051 157 S CA -0.095 58.116 58.200 0.020 0.000 0.978 157 S CB 0.357 63.569 63.200 0.020 0.000 0.929 157 S HN 0.583 nan 8.310 nan 0.000 0.523 158 S N 0.159 115.822 115.700 -0.063 0.000 2.509 158 S HA 0.641 5.104 4.470 -0.012 0.000 0.297 158 S C 0.832 175.345 174.600 -0.144 0.000 1.118 158 S CA -0.154 57.992 58.200 -0.090 0.000 1.074 158 S CB 1.298 64.460 63.200 -0.064 0.000 1.038 158 S HN 0.804 nan 8.310 nan 0.000 0.498 159 G N 0.628 109.313 108.800 -0.191 0.000 2.175 159 G HA2 -0.220 3.733 3.960 -0.012 0.000 0.244 159 G HA3 -0.220 3.733 3.960 -0.012 0.000 0.244 159 G C -0.059 174.631 174.900 -0.349 0.000 0.982 159 G CA -0.034 44.916 45.100 -0.249 0.000 0.641 159 G HN 0.718 nan 8.290 nan 0.000 0.527 160 V N 0.369 120.086 119.914 -0.328 0.000 2.617 160 V HA 0.640 4.753 4.120 -0.012 0.000 0.298 160 V C 0.141 176.020 176.094 -0.357 0.000 1.048 160 V CA -0.559 61.566 62.300 -0.290 0.000 0.964 160 V CB 1.605 33.365 31.823 -0.105 0.000 1.004 160 V HN 0.387 nan 8.190 nan 0.000 0.466 161 H N 1.104 120.135 119.070 -0.066 0.000 2.800 161 H HA 0.452 5.001 4.556 -0.012 0.000 0.322 161 H C -0.582 174.587 175.328 -0.266 0.000 0.979 161 H CA -0.384 55.522 56.048 -0.238 0.000 1.277 161 H CB 1.479 31.087 29.762 -0.256 0.000 1.484 161 H HN 0.614 nan 8.280 nan 0.000 0.512 162 T N 4.856 119.303 114.554 -0.179 0.000 2.821 162 T HA 0.216 4.559 4.350 -0.012 0.000 0.307 162 T C -0.213 174.356 174.700 -0.218 0.000 1.034 162 T CA -0.644 61.428 62.100 -0.047 0.000 0.953 162 T CB -0.099 68.803 68.868 0.057 0.000 0.968 162 T HN 0.236 nan 8.240 nan 0.000 0.462 163 F N 3.786 123.805 119.950 0.114 0.000 2.459 163 F HA 0.320 4.840 4.527 -0.012 0.000 0.346 163 F C -1.562 174.287 175.800 0.082 0.000 1.128 163 F CA -2.183 55.867 58.000 0.084 0.000 1.268 163 F CB -0.225 38.820 39.000 0.074 0.000 1.161 163 F HN 0.330 nan 8.300 nan 0.000 0.583 164 P HA 0.101 nan 4.420 nan 0.000 0.266 164 P C -0.818 176.591 177.300 0.181 0.000 1.195 164 P CA -0.166 63.021 63.100 0.144 0.000 0.768 164 P CB 0.424 32.199 31.700 0.125 0.000 0.838 165 A N 2.931 125.851 122.820 0.167 0.000 2.445 165 A HA 0.374 4.687 4.320 -0.012 0.000 0.242 165 A C -0.124 177.589 177.584 0.216 0.000 1.075 165 A CA -0.112 52.052 52.037 0.211 0.000 0.777 165 A CB 0.183 19.308 19.000 0.209 0.000 1.013 165 A HN 0.455 nan 8.150 nan 0.000 0.493 166 V N 3.363 123.400 119.914 0.205 0.000 2.680 166 V HA 0.565 4.678 4.120 -0.012 0.000 0.309 166 V C -0.853 175.285 176.094 0.073 0.000 1.052 166 V CA -0.850 61.537 62.300 0.145 0.000 0.908 166 V CB 1.700 33.573 31.823 0.084 0.000 1.001 166 V HN 0.917 nan 8.190 nan 0.000 0.431 167 L N 6.993 128.203 121.223 -0.022 0.000 2.268 167 L HA 0.519 4.852 4.340 -0.012 0.000 0.289 167 L C -0.221 176.543 176.870 -0.175 0.000 1.064 167 L CA 0.247 54.920 54.840 -0.278 0.000 0.824 167 L CB 0.931 42.795 42.059 -0.325 0.000 1.202 167 L HN 0.807 nan 8.230 nan 0.000 0.433 168 Q N 4.821 124.516 119.800 -0.174 0.000 2.348 168 Q HA 0.609 4.942 4.340 -0.012 0.000 0.265 168 Q C -0.002 175.923 176.000 -0.124 0.000 0.998 168 Q CA 0.228 55.968 55.803 -0.106 0.000 0.831 168 Q CB 1.329 30.032 28.738 -0.058 0.000 1.251 168 Q HN 0.947 nan 8.270 nan 0.000 0.456 169 S N 3.244 118.881 115.700 -0.105 0.000 4.080 169 S HA -0.241 4.222 4.470 -0.012 0.000 0.627 169 S C 0.213 174.724 174.600 -0.149 0.000 1.977 169 S CA 1.129 59.267 58.200 -0.104 0.000 4.141 169 S CB -2.049 61.098 63.200 -0.089 0.000 0.213 169 S HN 0.900 nan 8.310 nan 0.000 0.596 170 D N 2.355 122.652 120.400 -0.172 0.000 2.431 170 D HA 0.434 5.067 4.640 -0.012 0.000 0.213 170 D C 0.675 176.813 176.300 -0.270 0.000 1.130 170 D CA -0.082 53.782 54.000 -0.226 0.000 0.834 170 D CB -0.257 40.402 40.800 -0.235 0.000 0.985 170 D HN 0.658 nan 8.370 nan 0.000 0.504 171 L N -0.130 120.943 121.223 -0.250 0.000 2.313 171 L HA 0.481 4.814 4.340 -0.012 0.000 0.268 171 L C -0.743 175.871 176.870 -0.426 0.000 1.010 171 L CA -1.341 53.370 54.840 -0.214 0.000 0.814 171 L CB 1.263 43.268 42.059 -0.090 0.000 1.304 171 L HN -0.198 nan 8.230 nan 0.000 0.441 172 Y N -0.611 119.489 120.300 -0.334 0.000 2.387 172 Y HA 0.546 5.089 4.550 -0.012 0.000 0.330 172 Y C 0.078 175.613 175.900 -0.608 0.000 1.133 172 Y CA -0.434 57.329 58.100 -0.561 0.000 1.152 172 Y CB 2.201 40.079 38.460 -0.971 0.000 1.215 172 Y HN 0.372 nan 8.280 nan 0.000 0.466 173 T N 4.364 118.873 114.554 -0.075 0.000 2.971 173 T HA 0.605 4.948 4.350 -0.012 0.000 0.304 173 T C -1.582 173.248 174.700 0.216 0.000 1.038 173 T CA -0.667 61.495 62.100 0.104 0.000 1.007 173 T CB 1.150 70.061 68.868 0.071 0.000 1.055 173 T HN 0.487 nan 8.240 nan 0.000 0.451 174 L N 0.910 122.314 121.223 0.302 0.000 2.376 174 L HA 1.035 5.368 4.340 -0.012 0.000 0.258 174 L C -0.515 176.475 176.870 0.201 0.000 1.013 174 L CA -0.725 54.267 54.840 0.253 0.000 0.822 174 L CB 2.106 44.329 42.059 0.273 0.000 1.388 174 L HN 0.667 nan 8.230 nan 0.000 0.413 175 S N 0.636 116.477 115.700 0.234 0.000 2.599 175 S HA 0.919 5.382 4.470 -0.012 0.000 0.287 175 S C -0.734 174.094 174.600 0.380 0.000 1.105 175 S CA -0.245 58.098 58.200 0.239 0.000 0.899 175 S CB 1.563 64.854 63.200 0.152 0.000 1.100 175 S HN 1.270 nan 8.310 nan 0.000 0.482 176 S N 0.781 116.710 115.700 0.382 0.000 2.546 176 S HA 0.746 5.209 4.470 -0.012 0.000 0.272 176 S C -0.948 173.963 174.600 0.518 0.000 1.140 176 S CA -0.400 58.091 58.200 0.485 0.000 0.920 176 S CB 1.283 64.753 63.200 0.450 0.000 1.083 176 S HN 1.493 nan 8.310 nan 0.000 0.476 177 S N 2.450 118.399 115.700 0.415 0.000 2.568 177 S HA 0.906 5.369 4.470 -0.012 0.000 0.302 177 S C -0.751 173.746 174.600 -0.172 0.000 1.082 177 S CA -0.668 57.629 58.200 0.161 0.000 1.009 177 S CB 1.363 64.693 63.200 0.216 0.000 1.069 177 S HN 1.052 nan 8.310 nan 0.000 0.500 178 V N 0.122 119.744 119.914 -0.487 0.000 2.709 178 V HA 0.708 4.821 4.120 -0.012 0.000 0.308 178 V C -0.453 175.378 176.094 -0.438 0.000 1.062 178 V CA -0.663 61.230 62.300 -0.678 0.000 0.901 178 V CB 1.492 32.641 31.823 -1.123 0.000 1.003 178 V HN 0.959 nan 8.190 nan 0.000 0.425 179 T N 3.823 118.184 114.554 -0.322 0.000 2.786 179 T HA 0.721 5.064 4.350 -0.012 0.000 0.283 179 T C -0.148 174.436 174.700 -0.193 0.000 0.992 179 T CA -0.424 61.542 62.100 -0.222 0.000 0.954 179 T CB 1.502 70.285 68.868 -0.142 0.000 0.934 179 T HN 0.998 nan 8.240 nan 0.000 0.440 180 V N 0.701 120.517 119.914 -0.163 0.000 3.158 180 V HA 0.880 4.993 4.120 -0.012 0.000 0.315 180 V C 0.490 176.565 176.094 -0.033 0.000 1.148 180 V CA -1.194 61.048 62.300 -0.097 0.000 1.042 180 V CB 1.364 33.140 31.823 -0.078 0.000 1.101 180 V HN 0.837 nan 8.190 nan 0.000 0.448 181 T N -0.626 113.929 114.554 0.001 0.000 2.913 181 T HA 0.223 4.566 4.350 -0.012 0.000 0.297 181 T C 1.138 175.875 174.700 0.061 0.000 1.029 181 T CA 0.647 62.759 62.100 0.021 0.000 1.104 181 T CB 1.005 69.883 68.868 0.018 0.000 0.964 181 T HN 0.814 nan 8.240 nan 0.000 0.532 182 S N 2.168 117.906 115.700 0.064 0.000 2.383 182 S HA -0.155 4.308 4.470 -0.012 0.000 0.229 182 S C 2.380 177.043 174.600 0.105 0.000 1.030 182 S CA 1.728 59.990 58.200 0.104 0.000 1.002 182 S CB -0.690 62.557 63.200 0.079 0.000 0.829 182 S HN 1.003 nan 8.310 nan 0.000 0.467 183 S N 1.534 117.273 115.700 0.064 0.000 2.423 183 S HA -0.140 4.323 4.470 -0.012 0.000 0.231 183 S C 2.053 176.686 174.600 0.055 0.000 1.014 183 S CA 1.635 59.862 58.200 0.045 0.000 0.965 183 S CB -1.036 62.180 63.200 0.027 0.000 0.785 183 S HN 0.718 nan 8.310 nan 0.000 0.495 184 T N -2.764 111.838 114.554 0.081 0.000 2.777 184 T HA -0.058 4.285 4.350 -0.012 0.000 0.266 184 T C 0.286 175.084 174.700 0.162 0.000 1.040 184 T CA 0.502 62.660 62.100 0.097 0.000 1.141 184 T CB -0.582 68.339 68.868 0.088 0.000 0.868 184 T HN 0.650 nan 8.240 nan 0.000 0.444 185 W N 1.935 123.228 121.300 -0.011 0.000 2.632 185 W HA 0.528 5.181 4.660 -0.011 0.000 0.328 185 W C -2.538 173.981 176.519 -0.001 0.000 1.044 185 W CA -2.543 54.800 57.345 -0.004 0.000 1.225 185 W CB 2.101 31.554 29.460 -0.012 0.000 1.396 185 W HN -0.113 nan 8.180 nan 0.000 0.499 186 P HA -0.192 nan 4.420 nan 0.000 0.220 186 P C 1.940 179.033 177.300 -0.344 0.000 1.152 186 P CA 2.522 65.017 63.100 -1.009 0.000 0.812 186 P CB 0.072 31.202 31.700 -0.950 0.000 0.792 187 S N -0.451 115.141 115.700 -0.179 0.000 2.451 187 S HA -0.309 4.154 4.470 -0.012 0.000 0.272 187 S C 1.006 175.592 174.600 -0.024 0.000 1.136 187 S CA 1.411 59.564 58.200 -0.078 0.000 1.209 187 S CB -1.631 61.546 63.200 -0.038 0.000 1.130 187 S HN 0.277 nan 8.310 nan 0.000 0.440 188 Q N 1.373 121.193 119.800 0.034 0.000 2.278 188 Q HA 0.540 4.873 4.340 -0.012 0.000 0.257 188 Q C -0.341 175.739 176.000 0.133 0.000 0.928 188 Q CA -0.382 55.464 55.803 0.072 0.000 0.932 188 Q CB 1.637 30.424 28.738 0.081 0.000 1.221 188 Q HN 0.481 nan 8.270 nan 0.000 0.434 189 S N 2.848 118.619 115.700 0.118 0.000 2.568 189 S HA 0.238 4.701 4.470 -0.012 0.000 0.282 189 S C -0.260 174.470 174.600 0.216 0.000 1.338 189 S CA -0.066 58.234 58.200 0.166 0.000 1.045 189 S CB 0.226 63.494 63.200 0.113 0.000 0.873 189 S HN 0.512 nan 8.310 nan 0.000 0.516 190 I N 3.788 124.529 120.570 0.286 0.000 2.531 190 I HA 0.248 4.411 4.170 -0.012 0.000 0.283 190 I C -0.334 175.974 176.117 0.319 0.000 1.083 190 I CA -0.370 61.098 61.300 0.280 0.000 1.071 190 I CB 2.013 40.128 38.000 0.192 0.000 1.210 190 I HN 0.740 nan 8.210 nan 0.000 0.450 191 T N 2.839 117.570 114.554 0.296 0.000 2.841 191 T HA 0.540 4.883 4.350 -0.012 0.000 0.283 191 T C -0.258 174.504 174.700 0.103 0.000 1.000 191 T CA -0.749 61.469 62.100 0.197 0.000 0.977 191 T CB 1.441 70.372 68.868 0.105 0.000 0.979 191 T HN 0.635 nan 8.240 nan 0.000 0.446 192 c N 3.171 121.670 118.600 -0.169 0.000 2.319 192 c HA 0.727 5.290 4.570 -0.012 0.000 0.335 192 c C -0.108 173.743 174.090 -0.399 0.000 1.274 192 c CA -0.994 54.908 56.329 -0.710 0.000 1.806 192 c CB -1.046 40.665 42.510 -1.331 0.000 2.329 192 c HN 0.953 nan 8.230 nan 0.000 0.524 193 N N 2.138 120.607 118.700 -0.385 0.000 2.437 193 N HA 0.558 5.291 4.740 -0.012 0.000 0.259 193 N C -0.952 174.410 175.510 -0.247 0.000 0.983 193 N CA -0.493 52.419 53.050 -0.230 0.000 0.937 193 N CB 1.652 40.050 38.487 -0.149 0.000 1.122 193 N HN 0.646 nan 8.380 nan 0.000 0.499 194 V N 1.176 120.970 119.914 -0.200 0.000 2.417 194 V HA 0.791 4.904 4.120 -0.012 0.000 0.291 194 V C -0.112 175.898 176.094 -0.139 0.000 1.024 194 V CA -0.842 61.341 62.300 -0.195 0.000 0.861 194 V CB 1.200 32.900 31.823 -0.205 0.000 0.985 194 V HN 0.759 nan 8.190 nan 0.000 0.436 195 A N 2.977 125.720 122.820 -0.129 0.000 2.343 195 A HA 0.745 5.058 4.320 -0.012 0.000 0.316 195 A C -0.994 176.558 177.584 -0.053 0.000 1.104 195 A CA -0.494 51.494 52.037 -0.083 0.000 0.768 195 A CB 0.907 19.860 19.000 -0.078 0.000 1.213 195 A HN 1.017 nan 8.150 nan 0.000 0.456 196 H N 4.740 123.723 119.070 -0.146 0.000 2.675 196 H HA 0.386 4.935 4.556 -0.012 0.000 0.258 196 H C -2.065 173.212 175.328 -0.086 0.000 1.271 196 H CA -1.979 53.980 56.048 -0.149 0.000 1.462 196 H CB 1.193 30.856 29.762 -0.164 0.000 1.467 196 H HN 0.353 nan 8.280 nan 0.000 0.501 197 P HA -0.335 nan 4.420 nan 0.000 0.212 197 P C 1.454 178.547 177.300 -0.345 0.000 1.174 197 P CA 2.474 65.430 63.100 -0.241 0.000 0.934 197 P CB -0.056 31.542 31.700 -0.171 0.000 0.791 198 A N 0.511 123.038 122.820 -0.489 0.000 1.929 198 A HA -0.268 4.045 4.320 -0.012 0.000 0.221 198 A C 2.331 179.745 177.584 -0.285 0.000 1.211 198 A CA 3.510 55.324 52.037 -0.372 0.000 0.657 198 A CB -1.799 17.003 19.000 -0.331 0.000 0.827 198 A HN 0.493 nan 8.150 nan 0.000 0.462 199 S N -1.908 113.565 115.700 -0.378 0.000 2.634 199 S HA 0.296 4.759 4.470 -0.012 0.000 0.221 199 S C 0.601 175.171 174.600 -0.050 0.000 0.952 199 S CA 0.799 58.964 58.200 -0.059 0.000 0.930 199 S CB -0.491 62.819 63.200 0.183 0.000 0.780 199 S HN 0.795 nan 8.310 nan 0.000 0.498 200 S N 1.145 116.780 115.700 -0.109 0.000 3.477 200 S HA -0.146 4.317 4.470 -0.012 0.000 0.371 200 S C 0.111 174.690 174.600 -0.034 0.000 0.965 200 S CA 1.046 59.203 58.200 -0.071 0.000 1.239 200 S CB -1.871 61.300 63.200 -0.049 0.000 0.918 200 S HN 0.873 nan 8.310 nan 0.000 0.498 201 T N 0.949 115.490 114.554 -0.021 0.000 2.888 201 T HA 0.639 4.981 4.350 -0.012 0.000 0.284 201 T C -0.776 173.915 174.700 -0.014 0.000 1.017 201 T CA -0.540 61.563 62.100 0.005 0.000 1.022 201 T CB 0.924 69.821 68.868 0.049 0.000 1.013 201 T HN 0.294 nan 8.240 nan 0.000 0.465 202 K N 3.042 123.427 120.400 -0.024 0.000 2.565 202 K HA 0.640 4.953 4.320 -0.012 0.000 0.249 202 K C -1.786 174.788 176.600 -0.043 0.000 0.958 202 K CA -0.669 55.593 56.287 -0.041 0.000 0.806 202 K CB 2.189 34.666 32.500 -0.040 0.000 1.194 202 K HN 0.389 nan 8.250 nan 0.000 0.434 203 V N 2.627 122.504 119.914 -0.063 0.000 2.709 203 V HA 0.360 4.473 4.120 -0.012 0.000 0.308 203 V C -1.227 174.821 176.094 -0.077 0.000 1.062 203 V CA -0.828 61.436 62.300 -0.061 0.000 0.901 203 V CB 2.197 33.978 31.823 -0.070 0.000 1.003 203 V HN 0.690 nan 8.190 nan 0.000 0.425 204 D N 3.442 123.809 120.400 -0.055 0.000 2.425 204 D HA 0.409 5.042 4.640 -0.012 0.000 0.240 204 D C -0.554 175.728 176.300 -0.029 0.000 1.080 204 D CA -0.450 53.518 54.000 -0.054 0.000 0.836 204 D CB 2.141 42.923 40.800 -0.030 0.000 1.125 204 D HN 0.345 nan 8.370 nan 0.000 0.525 205 K N 1.896 122.271 120.400 -0.042 0.000 2.367 205 K HA 0.232 4.545 4.320 -0.012 0.000 0.263 205 K C -0.328 176.305 176.600 0.056 0.000 1.000 205 K CA -0.648 55.644 56.287 0.007 0.000 0.891 205 K CB 1.052 33.550 32.500 -0.003 0.000 1.117 205 K HN 0.058 nan 8.250 nan 0.000 0.443 206 K N 4.637 125.090 120.400 0.088 0.000 2.298 206 K HA 0.214 4.527 4.320 -0.012 0.000 0.280 206 K C -0.435 176.280 176.600 0.191 0.000 1.032 206 K CA -0.521 55.851 56.287 0.141 0.000 0.958 206 K CB 0.541 33.112 32.500 0.118 0.000 0.978 206 K HN 0.503 nan 8.250 nan 0.000 0.472 207 I N 5.484 126.218 120.570 0.274 0.000 2.312 207 I HA 0.159 4.322 4.170 -0.012 0.000 0.290 207 I C 0.336 176.765 176.117 0.520 0.000 1.008 207 I CA -0.173 61.322 61.300 0.326 0.000 1.226 207 I CB 0.700 38.850 38.000 0.250 0.000 1.371 207 I HN 0.751 nan 8.210 nan 0.000 0.468 208 E N 8.261 128.707 120.200 0.411 0.000 2.392 208 E HA 0.695 5.038 4.350 -0.012 0.000 0.269 208 E C -3.032 173.768 176.600 0.334 0.000 0.924 208 E CA -1.997 54.606 56.400 0.338 0.000 0.784 208 E CB 2.207 31.990 29.700 0.138 0.000 1.292 208 E HN 0.146 nan 8.360 nan 0.000 0.447 209 P HA 0.296 nan 4.420 nan 0.000 0.277 209 P C -0.815 176.539 177.300 0.091 0.000 1.240 209 P CA -0.247 62.942 63.100 0.148 0.000 0.798 209 P CB 0.818 32.515 31.700 -0.006 0.000 0.979 210 R N 0.456 121.010 120.500 0.091 0.000 3.278 210 R HA 0.716 5.049 4.340 -0.012 0.000 0.256 210 R C -0.189 176.142 176.300 0.051 0.000 1.230 210 R CA -0.871 55.266 56.100 0.062 0.000 1.006 210 R CB -0.275 30.066 30.300 0.069 0.000 1.440 210 R HN 0.202 nan 8.270 nan 0.000 0.449 211 V N -0.675 119.263 119.914 0.039 0.000 4.960 211 V HA 0.523 4.636 4.120 -0.012 0.000 0.172 211 V C -1.953 174.160 176.094 0.032 0.000 1.014 211 V CA -0.713 61.607 62.300 0.033 0.000 1.452 211 V CB 0.100 31.938 31.823 0.024 0.000 2.245 211 V HN 0.777 nan 8.190 nan 0.000 0.371 212 P HA 0.000 nan 4.420 nan 0.000 0.216 212 P CA 0.000 63.109 63.100 0.016 0.000 0.800 212 P CB 0.000 31.705 31.700 0.008 0.000 0.726