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 3c2a_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVKPGGSLRL TcVASGFTFS DVWLNWVRQA PGKGLEWVGR DATA SEQUENCE ITDGGTTDYA ASVKGRFTIS RDDSKNTLYL QLKTEDTAVY ScTTDGFIMM DATA SEQUENCE DVWGKGTTVT VSSASTKGPS VFPLAPCSRS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYTcNV NHKPSNTKVD KRVXXEL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.659 176.600 0.098 0.000 1.382 1 E CA 0.000 56.437 56.400 0.062 0.000 0.976 1 E CB 0.000 29.729 29.700 0.048 0.000 0.812 2 V N 3.067 123.053 119.914 0.120 0.000 2.555 2 V HA 0.335 4.455 4.120 0.001 0.000 0.286 2 V C 0.281 176.483 176.094 0.181 0.000 1.044 2 V CA 0.428 62.850 62.300 0.203 0.000 1.026 2 V CB 0.756 32.661 31.823 0.137 0.000 0.981 2 V HN 0.510 nan 8.190 nan 0.000 0.480 3 Q N 5.164 125.117 119.800 0.254 0.000 2.578 3 Q HA 0.652 4.993 4.340 0.001 0.000 0.284 3 Q C -2.165 173.973 176.000 0.229 0.000 0.960 3 Q CA -0.981 54.934 55.803 0.187 0.000 0.809 3 Q CB 2.414 31.221 28.738 0.115 0.000 1.462 3 Q HN 0.526 nan 8.270 nan 0.000 0.392 4 L N 1.347 122.671 121.223 0.168 0.000 2.385 4 L HA 0.706 5.047 4.340 0.001 0.000 0.273 4 L C -1.040 175.881 176.870 0.086 0.000 0.990 4 L CA -1.150 53.770 54.840 0.133 0.000 0.821 4 L CB 2.367 44.493 42.059 0.113 0.000 1.279 4 L HN 0.493 nan 8.230 nan 0.000 0.412 5 V N 2.805 122.754 119.914 0.058 0.000 2.409 5 V HA 0.297 4.418 4.120 0.001 0.000 0.290 5 V C -0.224 175.911 176.094 0.069 0.000 1.017 5 V CA -0.785 61.552 62.300 0.062 0.000 0.841 5 V CB 1.578 33.429 31.823 0.047 0.000 1.003 5 V HN 0.722 nan 8.190 nan 0.000 0.426 6 E N 3.787 124.052 120.200 0.109 0.000 2.277 6 E HA 0.726 5.077 4.350 0.001 0.000 0.274 6 E C -0.316 176.374 176.600 0.150 0.000 1.022 6 E CA -0.441 56.064 56.400 0.174 0.000 0.853 6 E CB 2.088 31.970 29.700 0.302 0.000 1.086 6 E HN 0.655 nan 8.360 nan 0.000 0.397 7 S N -0.667 115.124 115.700 0.151 0.000 2.625 7 S HA 0.720 5.191 4.470 0.001 0.000 0.271 7 S C 0.538 175.188 174.600 0.083 0.000 1.161 7 S CA -0.292 57.969 58.200 0.103 0.000 0.820 7 S CB 1.406 64.650 63.200 0.074 0.000 1.137 7 S HN 1.181 nan 8.310 nan 0.000 0.470 8 G N -0.467 108.361 108.800 0.048 0.000 2.211 8 G HA2 0.070 4.030 3.960 0.001 0.000 0.201 8 G HA3 0.070 4.030 3.960 0.001 0.000 0.201 8 G C 0.625 175.514 174.900 -0.018 0.000 0.997 8 G CA 0.017 45.122 45.100 0.009 0.000 0.652 8 G HN 1.550 nan 8.290 nan 0.000 0.500 9 G N 0.015 108.820 108.800 0.008 0.000 2.544 9 G HA2 0.703 4.663 3.960 0.001 0.000 0.242 9 G HA3 0.703 4.663 3.960 0.001 0.000 0.242 9 G C 0.531 175.442 174.900 0.018 0.000 1.247 9 G CA 0.811 45.914 45.100 0.004 0.000 0.840 9 G HN 1.583 nan 8.290 nan 0.000 0.578 10 G N -0.524 108.288 108.800 0.020 0.000 2.341 10 G HA2 0.476 4.437 3.960 0.001 0.000 0.299 10 G HA3 0.476 4.437 3.960 0.001 0.000 0.299 10 G C -1.588 173.348 174.900 0.060 0.000 1.274 10 G CA -0.846 44.280 45.100 0.044 0.000 0.853 10 G HN 0.992 nan 8.290 nan 0.000 0.493 11 L N 0.651 121.925 121.223 0.085 0.000 2.319 11 L HA 0.710 5.051 4.340 0.001 0.000 0.280 11 L C -0.388 176.513 176.870 0.052 0.000 1.099 11 L CA -0.193 54.708 54.840 0.102 0.000 0.828 11 L CB 1.116 43.276 42.059 0.169 0.000 1.150 11 L HN 0.370 nan 8.230 nan 0.000 0.442 12 V N 5.174 125.107 119.914 0.032 0.000 2.686 12 V HA 0.419 4.539 4.120 0.001 0.000 0.306 12 V C -0.265 175.828 176.094 -0.002 0.000 1.065 12 V CA -1.186 61.116 62.300 0.004 0.000 0.894 12 V CB 1.878 33.689 31.823 -0.019 0.000 1.004 12 V HN 0.599 nan 8.190 nan 0.000 0.424 13 K N 3.834 124.228 120.400 -0.010 0.000 2.436 13 K HA 0.237 4.557 4.320 0.001 0.000 0.275 13 K C -2.491 174.101 176.600 -0.014 0.000 0.999 13 K CA -1.469 54.807 56.287 -0.018 0.000 0.980 13 K CB 0.436 32.925 32.500 -0.018 0.000 0.919 13 K HN 0.343 nan 8.250 nan 0.000 0.484 14 P HA -0.061 nan 4.420 nan 0.000 0.264 14 P C 0.704 177.999 177.300 -0.008 0.000 1.183 14 P CA 0.864 63.959 63.100 -0.008 0.000 0.763 14 P CB 0.399 32.091 31.700 -0.013 0.000 0.807 15 G N 1.455 110.254 108.800 -0.002 0.000 2.195 15 G HA2 -0.164 3.797 3.960 0.001 0.000 0.246 15 G HA3 -0.164 3.797 3.960 0.001 0.000 0.246 15 G C 0.647 175.540 174.900 -0.012 0.000 0.984 15 G CA -0.131 44.965 45.100 -0.006 0.000 0.633 15 G HN 0.891 nan 8.290 nan 0.000 0.525 16 G N -0.313 108.478 108.800 -0.015 0.000 2.621 16 G HA2 0.563 4.524 3.960 0.001 0.000 0.271 16 G HA3 0.563 4.524 3.960 0.001 0.000 0.271 16 G C 0.052 174.926 174.900 -0.044 0.000 1.236 16 G CA 0.785 45.868 45.100 -0.029 0.000 0.958 16 G HN 0.819 nan 8.290 nan 0.000 0.512 17 S N -1.452 114.209 115.700 -0.065 0.000 2.607 17 S HA 0.740 5.211 4.470 0.001 0.000 0.303 17 S C -1.104 173.417 174.600 -0.132 0.000 1.086 17 S CA -0.371 57.767 58.200 -0.103 0.000 0.995 17 S CB 1.689 64.832 63.200 -0.095 0.000 1.084 17 S HN 0.597 nan 8.310 nan 0.000 0.507 18 L N 1.702 122.806 121.223 -0.198 0.000 2.612 18 L HA 0.549 4.889 4.340 0.001 0.000 0.256 18 L C -1.226 175.481 176.870 -0.270 0.000 0.949 18 L CA -0.296 54.419 54.840 -0.208 0.000 0.867 18 L CB 1.901 43.827 42.059 -0.222 0.000 1.417 18 L HN 0.665 nan 8.230 nan 0.000 0.414 19 R N 4.327 124.702 120.500 -0.208 0.000 2.393 19 R HA 0.723 5.064 4.340 0.001 0.000 0.315 19 R C -1.715 174.487 176.300 -0.163 0.000 0.952 19 R CA -0.613 55.367 56.100 -0.199 0.000 0.842 19 R CB 0.971 31.194 30.300 -0.128 0.000 1.163 19 R HN 0.742 nan 8.270 nan 0.000 0.450 20 L N 2.843 123.921 121.223 -0.242 0.000 2.334 20 L HA 0.528 4.869 4.340 0.001 0.000 0.275 20 L C 0.474 177.394 176.870 0.084 0.000 1.036 20 L CA -0.842 53.905 54.840 -0.155 0.000 0.807 20 L CB 1.863 43.674 42.059 -0.414 0.000 1.231 20 L HN 0.702 nan 8.230 nan 0.000 0.438 21 T N -1.131 113.546 114.554 0.205 0.000 2.893 21 T HA 0.504 4.855 4.350 0.001 0.000 0.291 21 T C -0.909 173.948 174.700 0.263 0.000 1.028 21 T CA -0.715 61.525 62.100 0.232 0.000 0.995 21 T CB 1.786 70.747 68.868 0.156 0.000 1.051 21 T HN 0.710 nan 8.240 nan 0.000 0.470 22 c N 3.797 122.487 118.600 0.150 0.000 2.396 22 c HA 0.782 5.352 4.570 0.001 0.000 0.321 22 c C -0.705 173.327 174.090 -0.097 0.000 1.233 22 c CA -0.280 56.067 56.329 0.031 0.000 1.440 22 c CB -0.043 42.380 42.510 -0.144 0.000 2.110 22 c HN 0.890 nan 8.230 nan 0.000 0.473 23 V N 6.168 126.034 119.914 -0.079 0.000 2.398 23 V HA 0.721 4.842 4.120 0.001 0.000 0.286 23 V C 0.723 176.754 176.094 -0.105 0.000 1.026 23 V CA -0.076 62.136 62.300 -0.148 0.000 0.868 23 V CB 1.321 33.076 31.823 -0.114 0.000 0.982 23 V HN 1.128 nan 8.190 nan 0.000 0.443 24 A N 4.373 127.076 122.820 -0.196 0.000 2.303 24 A HA 0.940 5.260 4.320 0.001 0.000 0.317 24 A C 0.087 177.540 177.584 -0.217 0.000 1.149 24 A CA -0.252 51.714 52.037 -0.119 0.000 0.822 24 A CB 1.184 20.138 19.000 -0.077 0.000 1.131 24 A HN 1.158 nan 8.150 nan 0.000 0.493 25 S N -0.264 115.360 115.700 -0.127 0.000 2.550 25 S HA 0.701 5.171 4.470 0.001 0.000 0.270 25 S C 0.310 174.914 174.600 0.006 0.000 1.145 25 S CA 0.125 58.252 58.200 -0.121 0.000 0.852 25 S CB 1.161 64.331 63.200 -0.051 0.000 1.119 25 S HN 2.627 nan 8.310 nan 0.000 0.465 26 G N 0.356 109.155 108.800 -0.001 0.000 2.175 26 G HA2 -0.080 3.881 3.960 0.001 0.000 0.244 26 G HA3 -0.080 3.881 3.960 0.001 0.000 0.244 26 G C -0.242 174.799 174.900 0.234 0.000 0.982 26 G CA 0.449 45.620 45.100 0.118 0.000 0.641 26 G HN 2.010 nan 8.290 nan 0.000 0.527 27 F N -1.495 118.492 119.950 0.061 0.000 2.668 27 F HA 0.723 5.251 4.527 0.001 0.000 0.309 27 F C -0.035 175.825 175.800 0.100 0.000 1.117 27 F CA -0.903 57.138 58.000 0.069 0.000 0.951 27 F CB 0.596 39.634 39.000 0.063 0.000 1.323 27 F HN -0.003 nan 8.300 nan 0.000 0.451 28 T N 3.503 118.192 114.554 0.225 0.000 2.933 28 T HA 0.027 4.378 4.350 0.001 0.000 0.263 28 T C 0.687 175.503 174.700 0.194 0.000 0.925 28 T CA 0.187 62.373 62.100 0.143 0.000 1.156 28 T CB -0.609 68.347 68.868 0.147 0.000 0.916 28 T HN 0.621 nan 8.240 nan 0.000 0.601 29 F N 3.513 123.363 119.950 -0.166 0.000 2.171 29 F HA -0.151 4.377 4.527 0.001 0.000 0.300 29 F C 2.454 178.289 175.800 0.060 0.000 1.090 29 F CA 1.643 59.553 58.000 -0.151 0.000 1.293 29 F CB -0.243 38.565 39.000 -0.319 0.000 1.013 29 F HN 0.559 nan 8.300 nan 0.000 0.486 30 S N -0.805 114.988 115.700 0.154 0.000 2.469 30 S HA -0.186 4.285 4.470 0.001 0.000 0.238 30 S C 1.481 176.096 174.600 0.025 0.000 0.998 30 S CA 1.373 59.615 58.200 0.070 0.000 0.957 30 S CB -0.656 62.622 63.200 0.129 0.000 0.764 30 S HN 0.438 nan 8.310 nan 0.000 0.514 31 D N 1.346 121.785 120.400 0.064 0.000 2.347 31 D HA 0.128 4.769 4.640 0.001 0.000 0.215 31 D C 0.821 177.176 176.300 0.091 0.000 0.976 31 D CA 0.619 54.670 54.000 0.084 0.000 0.884 31 D CB 0.523 41.390 40.800 0.111 0.000 0.915 31 D HN 0.575 nan 8.370 nan 0.000 0.526 32 V N -3.179 116.771 119.914 0.059 0.000 2.919 32 V HA 0.617 4.738 4.120 0.001 0.000 0.316 32 V C -0.769 175.431 176.094 0.176 0.000 1.077 32 V CA -1.134 61.223 62.300 0.094 0.000 0.977 32 V CB 1.733 33.594 31.823 0.064 0.000 1.039 32 V HN -0.181 nan 8.190 nan 0.000 0.441 33 W N 2.278 123.506 121.300 -0.120 0.000 2.313 33 W HA 0.823 5.484 4.660 0.001 0.000 0.328 33 W C -0.417 176.022 176.519 -0.134 0.000 1.197 33 W CA -1.031 56.246 57.345 -0.115 0.000 1.235 33 W CB 0.668 30.086 29.460 -0.069 0.000 1.158 33 W HN 0.546 nan 8.180 nan 0.000 0.578 34 L N 3.254 124.526 121.223 0.082 0.000 2.370 34 L HA 0.472 4.813 4.340 0.001 0.000 0.266 34 L C -0.132 176.727 176.870 -0.018 0.000 1.002 34 L CA -0.732 54.086 54.840 -0.037 0.000 0.818 34 L CB 1.619 43.602 42.059 -0.127 0.000 1.325 34 L HN 0.312 nan 8.230 nan 0.000 0.418 35 N N 0.715 119.361 118.700 -0.088 0.000 2.272 35 N HA 0.420 5.161 4.740 0.001 0.000 0.305 35 N C -1.717 173.650 175.510 -0.239 0.000 1.103 35 N CA -0.546 52.483 53.050 -0.036 0.000 0.791 35 N CB 2.180 40.752 38.487 0.142 0.000 1.356 35 N HN 0.401 nan 8.380 nan 0.000 0.486 36 W N 1.135 122.374 121.300 -0.102 0.000 2.469 36 W HA 0.513 5.173 4.660 0.001 0.000 0.320 36 W C 0.297 176.760 176.519 -0.095 0.000 1.086 36 W CA -0.542 56.782 57.345 -0.035 0.000 1.211 36 W CB 1.249 30.735 29.460 0.044 0.000 1.298 36 W HN 0.166 nan 8.180 nan 0.000 0.525 37 V N 1.128 121.191 119.914 0.248 0.000 3.141 37 V HA 0.844 4.965 4.120 0.001 0.000 0.312 37 V C -0.681 175.480 176.094 0.112 0.000 1.157 37 V CA -1.629 60.763 62.300 0.154 0.000 1.041 37 V CB 2.020 33.933 31.823 0.149 0.000 1.071 37 V HN 0.684 nan 8.190 nan 0.000 0.441 38 R N 1.093 121.576 120.500 -0.028 0.000 2.707 38 R HA 0.750 5.091 4.340 0.001 0.000 0.272 38 R C -1.529 174.708 176.300 -0.106 0.000 1.011 38 R CA -0.785 55.154 56.100 -0.267 0.000 0.893 38 R CB 2.207 31.977 30.300 -0.884 0.000 1.233 38 R HN 0.850 nan 8.270 nan 0.000 0.464 39 Q N 2.004 121.755 119.800 -0.082 0.000 2.275 39 Q HA 0.536 4.877 4.340 0.001 0.000 0.266 39 Q C -1.328 174.675 176.000 0.004 0.000 1.002 39 Q CA -0.549 55.254 55.803 0.000 0.000 0.761 39 Q CB 2.321 31.094 28.738 0.058 0.000 1.255 39 Q HN 0.847 nan 8.270 nan 0.000 0.446 40 A N 4.692 127.518 122.820 0.009 0.000 2.386 40 A HA 0.545 4.866 4.320 0.001 0.000 0.248 40 A C -2.316 175.297 177.584 0.048 0.000 1.082 40 A CA -1.066 50.990 52.037 0.033 0.000 0.789 40 A CB -0.155 18.863 19.000 0.030 0.000 1.025 40 A HN 0.585 nan 8.150 nan 0.000 0.490 41 P HA 0.247 nan 4.420 nan 0.000 0.265 41 P C 0.945 178.277 177.300 0.053 0.000 1.193 41 P CA 1.640 64.780 63.100 0.066 0.000 0.765 41 P CB 0.521 32.269 31.700 0.081 0.000 0.823 42 G N 1.134 109.965 108.800 0.052 0.000 2.212 42 G HA2 -0.293 3.668 3.960 0.001 0.000 0.267 42 G HA3 -0.293 3.668 3.960 0.001 0.000 0.267 42 G C 0.265 175.187 174.900 0.037 0.000 1.002 42 G CA 0.370 45.496 45.100 0.043 0.000 0.729 42 G HN 0.623 nan 8.290 nan 0.000 0.517 43 K N -0.458 119.965 120.400 0.038 0.000 2.346 43 K HA 0.631 4.951 4.320 0.001 0.000 0.238 43 K C 0.856 177.480 176.600 0.040 0.000 1.039 43 K CA -0.195 56.114 56.287 0.036 0.000 0.861 43 K CB 1.441 33.960 32.500 0.033 0.000 1.278 43 K HN 0.217 nan 8.250 nan 0.000 0.460 44 G N 0.831 109.656 108.800 0.043 0.000 2.537 44 G HA2 0.292 4.253 3.960 0.001 0.000 0.273 44 G HA3 0.292 4.253 3.960 0.001 0.000 0.273 44 G C -0.728 174.212 174.900 0.068 0.000 1.189 44 G CA -0.546 44.586 45.100 0.053 0.000 0.881 44 G HN 0.436 nan 8.290 nan 0.000 0.535 45 L N -0.147 121.131 121.223 0.092 0.000 2.461 45 L HA 0.354 4.694 4.340 0.001 0.000 0.272 45 L C 0.439 177.387 176.870 0.131 0.000 1.197 45 L CA 0.305 55.222 54.840 0.129 0.000 0.836 45 L CB 0.961 43.139 42.059 0.199 0.000 1.105 45 L HN 0.645 nan 8.230 nan 0.000 0.477 46 E N 3.723 124.002 120.200 0.132 0.000 2.275 46 E HA 0.143 4.493 4.350 0.001 0.000 0.270 46 E C -1.890 174.836 176.600 0.210 0.000 0.882 46 E CA -0.831 55.659 56.400 0.150 0.000 0.758 46 E CB 0.810 30.563 29.700 0.088 0.000 1.195 46 E HN 0.629 nan 8.360 nan 0.000 0.419 47 W N 5.533 126.872 121.300 0.065 0.000 2.287 47 W HA 0.274 4.935 4.660 0.001 0.000 0.313 47 W C -0.307 176.278 176.519 0.112 0.000 1.267 47 W CA -0.140 57.254 57.345 0.081 0.000 1.201 47 W CB 1.198 30.694 29.460 0.061 0.000 1.196 47 W HN 0.397 nan 8.180 nan 0.000 0.536 48 V N 5.031 124.679 119.914 -0.444 0.000 2.627 48 V HA 0.510 4.631 4.120 0.001 0.000 0.239 48 V C 1.000 176.626 176.094 -0.781 0.000 1.077 48 V CA 1.129 63.237 62.300 -0.320 0.000 1.103 48 V CB -0.292 31.579 31.823 0.080 0.000 0.802 48 V HN 0.788 nan 8.190 nan 0.000 0.482 49 G N -0.008 108.069 108.800 -1.203 0.000 2.495 49 G HA2 0.581 4.541 3.960 0.001 0.000 0.294 49 G HA3 0.581 4.541 3.960 0.001 0.000 0.294 49 G C -1.477 173.029 174.900 -0.657 0.000 1.397 49 G CA -0.630 43.682 45.100 -1.313 0.000 0.790 49 G HN 0.403 nan 8.290 nan 0.000 0.486 50 R N -1.055 119.333 120.500 -0.188 0.000 2.867 50 R HA 0.887 5.227 4.340 0.001 0.000 0.268 50 R C -1.279 174.958 176.300 -0.106 0.000 1.014 50 R CA -0.903 55.234 56.100 0.061 0.000 0.946 50 R CB 2.167 32.686 30.300 0.365 0.000 1.208 50 R HN 0.725 nan 8.270 nan 0.000 0.477 51 I N 0.004 120.515 120.570 -0.098 0.000 3.457 51 I HA 0.223 4.394 4.170 0.001 0.000 0.307 51 I C 0.999 176.913 176.117 -0.339 0.000 1.138 51 I CA -0.063 61.124 61.300 -0.188 0.000 0.974 51 I CB 2.344 40.302 38.000 -0.070 0.000 1.324 51 I HN 1.076 nan 8.210 nan 0.000 0.485 52 T N -1.109 113.468 114.554 0.039 0.000 9.047 52 T HA -0.338 4.012 4.350 0.001 0.000 0.394 52 T C 0.725 175.459 174.700 0.056 0.000 1.383 52 T CA 2.353 64.481 62.100 0.047 0.000 2.426 52 T CB -1.464 67.436 68.868 0.054 0.000 2.933 52 T HN 0.681 nan 8.240 nan 0.000 1.232 53 D N 1.861 122.310 120.400 0.082 0.000 2.352 53 D HA 0.434 5.075 4.640 0.001 0.000 0.236 53 D C 1.702 177.987 176.300 -0.025 0.000 1.148 53 D CA 1.006 55.060 54.000 0.091 0.000 0.844 53 D CB -0.248 40.731 40.800 0.298 0.000 0.933 53 D HN 0.936 nan 8.370 nan 0.000 0.507 54 G N 0.022 108.804 108.800 -0.031 0.000 2.234 54 G HA2 -0.262 3.699 3.960 0.001 0.000 0.235 54 G HA3 -0.262 3.699 3.960 0.001 0.000 0.235 54 G C 1.193 176.046 174.900 -0.077 0.000 0.997 54 G CA 0.132 45.203 45.100 -0.048 0.000 0.623 54 G HN 0.837 nan 8.290 nan 0.000 0.514 55 G N -0.717 108.006 108.800 -0.129 0.000 2.166 55 G HA2 0.031 3.992 3.960 0.001 0.000 0.260 55 G HA3 0.031 3.992 3.960 0.001 0.000 0.260 55 G C 0.832 175.652 174.900 -0.134 0.000 0.986 55 G CA 1.854 46.877 45.100 -0.128 0.000 0.683 55 G HN 2.306 nan 8.290 nan 0.000 0.527 56 T N -1.197 113.254 114.554 -0.172 0.000 2.816 56 T HA 0.666 5.017 4.350 0.001 0.000 0.282 56 T C 0.494 175.086 174.700 -0.181 0.000 0.993 56 T CA 0.422 62.444 62.100 -0.130 0.000 0.994 56 T CB 1.784 70.590 68.868 -0.104 0.000 1.025 56 T HN 1.161 nan 8.240 nan 0.000 0.529 57 T N -1.209 113.263 114.554 -0.138 0.000 2.908 57 T HA 0.653 5.003 4.350 0.001 0.000 0.290 57 T C -1.467 173.059 174.700 -0.291 0.000 1.034 57 T CA -0.986 60.962 62.100 -0.254 0.000 1.010 57 T CB 1.712 70.419 68.868 -0.269 0.000 1.068 57 T HN 0.609 nan 8.240 nan 0.000 0.481 58 D N 0.492 120.653 120.400 -0.398 0.000 2.671 58 D HA 0.466 5.106 4.640 0.001 0.000 0.232 58 D C -1.301 174.715 176.300 -0.473 0.000 1.114 58 D CA -0.229 53.663 54.000 -0.179 0.000 0.858 58 D CB 1.955 42.867 40.800 0.186 0.000 1.544 58 D HN 0.577 nan 8.370 nan 0.000 0.471 59 Y N 0.082 120.464 120.300 0.137 0.000 2.462 59 Y HA 0.534 5.085 4.550 0.001 0.000 0.346 59 Y C 0.564 176.537 175.900 0.122 0.000 0.976 59 Y CA -1.193 56.906 58.100 -0.001 0.000 1.044 59 Y CB 1.617 40.070 38.460 -0.012 0.000 1.230 59 Y HN 0.391 nan 8.280 nan 0.000 0.455 60 A N 1.232 124.157 122.820 0.175 0.000 2.520 60 A HA 0.412 4.733 4.320 0.001 0.000 0.235 60 A C 1.325 178.993 177.584 0.139 0.000 1.065 60 A CA 0.337 52.521 52.037 0.245 0.000 0.764 60 A CB -0.110 18.991 19.000 0.168 0.000 1.002 60 A HN 1.107 nan 8.150 nan 0.000 0.502 61 A N 1.499 124.395 122.820 0.126 0.000 2.125 61 A HA -0.023 4.298 4.320 0.001 0.000 0.219 61 A C 2.196 179.781 177.584 0.000 0.000 1.156 61 A CA 2.021 54.096 52.037 0.062 0.000 0.671 61 A CB -0.735 18.301 19.000 0.061 0.000 0.794 61 A HN 1.657 nan 8.150 nan 0.000 0.459 62 S N -0.866 114.824 115.700 -0.017 0.000 2.527 62 S HA 0.068 4.538 4.470 0.001 0.000 0.222 62 S C 1.241 175.720 174.600 -0.201 0.000 0.985 62 S CA 0.938 59.092 58.200 -0.076 0.000 0.921 62 S CB -0.192 62.978 63.200 -0.050 0.000 0.772 62 S HN 1.125 nan 8.310 nan 0.000 0.529 63 V N -2.880 116.883 119.914 -0.251 0.000 3.451 63 V HA 0.454 4.575 4.120 0.001 0.000 0.288 63 V C 0.315 176.189 176.094 -0.366 0.000 1.502 63 V CA -0.527 61.455 62.300 -0.530 0.000 1.026 63 V CB -0.581 30.714 31.823 -0.880 0.000 0.840 63 V HN 0.238 nan 8.190 nan 0.000 0.437 64 K N 1.342 121.631 120.400 -0.185 0.000 2.451 64 K HA 0.412 4.733 4.320 0.001 0.000 0.280 64 K C 1.345 177.832 176.600 -0.189 0.000 1.020 64 K CA 1.369 57.546 56.287 -0.185 0.000 1.008 64 K CB 0.332 32.827 32.500 -0.007 0.000 0.917 64 K HN 0.814 nan 8.250 nan 0.000 0.478 65 G N 3.727 112.384 108.800 -0.239 0.000 2.268 65 G HA2 -0.292 3.669 3.960 0.001 0.000 0.240 65 G HA3 -0.292 3.669 3.960 0.001 0.000 0.240 65 G C 0.923 175.750 174.900 -0.121 0.000 1.010 65 G CA 0.387 45.396 45.100 -0.152 0.000 0.618 65 G HN 0.701 nan 8.290 nan 0.000 0.516 66 R N -1.276 119.153 120.500 -0.118 0.000 2.191 66 R HA 0.395 4.736 4.340 0.001 0.000 0.196 66 R C 0.144 176.579 176.300 0.224 0.000 0.991 66 R CA 0.294 56.411 56.100 0.028 0.000 1.075 66 R CB 0.365 30.680 30.300 0.025 0.000 1.040 66 R HN 0.257 nan 8.270 nan 0.000 0.526 67 F N 0.821 120.616 119.950 -0.258 0.000 2.492 67 F HA 0.433 4.961 4.527 0.001 0.000 0.327 67 F C 0.127 175.721 175.800 -0.342 0.000 1.079 67 F CA -1.070 56.789 58.000 -0.235 0.000 0.967 67 F CB 2.054 40.965 39.000 -0.149 0.000 1.169 67 F HN -0.290 nan 8.300 nan 0.000 0.472 68 T N 4.087 118.640 114.554 -0.003 0.000 2.881 68 T HA 0.642 4.993 4.350 0.001 0.000 0.290 68 T C -0.500 174.318 174.700 0.197 0.000 1.000 68 T CA -0.415 61.725 62.100 0.067 0.000 0.978 68 T CB 1.549 70.419 68.868 0.003 0.000 0.997 68 T HN 0.257 nan 8.240 nan 0.000 0.443 69 I N 2.954 123.755 120.570 0.384 0.000 2.441 69 I HA 0.628 4.799 4.170 0.001 0.000 0.295 69 I C 0.142 176.413 176.117 0.257 0.000 0.994 69 I CA -0.427 61.057 61.300 0.306 0.000 1.144 69 I CB 1.810 39.989 38.000 0.298 0.000 1.314 69 I HN 0.755 nan 8.210 nan 0.000 0.445 70 S N 5.527 121.404 115.700 0.295 0.000 2.579 70 S HA 0.772 5.243 4.470 0.001 0.000 0.272 70 S C -0.914 173.893 174.600 0.345 0.000 1.141 70 S CA -1.159 57.202 58.200 0.269 0.000 0.843 70 S CB 2.277 65.610 63.200 0.223 0.000 1.122 70 S HN 0.729 nan 8.310 nan 0.000 0.468 71 R N 0.006 120.675 120.500 0.281 0.000 2.807 71 R HA 0.720 5.060 4.340 0.001 0.000 0.276 71 R C -1.914 174.552 176.300 0.277 0.000 0.979 71 R CA -0.733 55.545 56.100 0.297 0.000 0.928 71 R CB 1.359 31.844 30.300 0.308 0.000 1.191 71 R HN 0.563 nan 8.270 nan 0.000 0.471 72 D N 1.146 121.674 120.400 0.213 0.000 2.464 72 D HA 0.141 4.782 4.640 0.001 0.000 0.243 72 D C -0.217 176.123 176.300 0.067 0.000 1.104 72 D CA -0.396 53.696 54.000 0.154 0.000 0.883 72 D CB 1.265 42.174 40.800 0.182 0.000 1.050 72 D HN 0.467 nan 8.370 nan 0.000 0.524 73 D N 0.997 121.499 120.400 0.170 0.000 2.123 73 D HA -0.178 4.463 4.640 0.001 0.000 0.196 73 D C 1.904 178.228 176.300 0.040 0.000 0.992 73 D CA 1.249 55.374 54.000 0.209 0.000 0.833 73 D CB 0.065 40.994 40.800 0.215 0.000 0.954 73 D HN 0.486 nan 8.370 nan 0.000 0.455 74 S N -0.172 115.541 115.700 0.022 0.000 2.469 74 S HA -0.104 4.367 4.470 0.001 0.000 0.238 74 S C 1.514 176.073 174.600 -0.068 0.000 0.998 74 S CA 0.860 59.052 58.200 -0.013 0.000 0.957 74 S CB -0.073 63.132 63.200 0.007 0.000 0.764 74 S HN 0.186 nan 8.310 nan 0.000 0.514 75 K N 0.550 120.878 120.400 -0.120 0.000 2.438 75 K HA 0.279 4.600 4.320 0.001 0.000 0.205 75 K C -0.468 175.926 176.600 -0.344 0.000 1.033 75 K CA -0.222 55.967 56.287 -0.164 0.000 1.089 75 K CB 0.329 32.774 32.500 -0.092 0.000 0.857 75 K HN 0.090 nan 8.250 nan 0.000 0.522 76 N N 1.477 119.849 118.700 -0.546 0.000 2.727 76 N HA -0.146 4.595 4.740 0.001 0.000 0.249 76 N C -1.153 173.587 175.510 -1.283 0.000 1.048 76 N CA 1.325 53.704 53.050 -1.118 0.000 0.714 76 N CB -1.401 36.698 38.487 -0.647 0.000 0.959 76 N HN 0.132 nan 8.380 nan 0.000 0.544 77 T N 0.474 114.418 114.554 -1.018 0.000 2.876 77 T HA 0.632 4.983 4.350 0.001 0.000 0.289 77 T C -0.152 174.279 174.700 -0.449 0.000 1.014 77 T CA -0.633 61.071 62.100 -0.661 0.000 0.986 77 T CB 2.449 71.000 68.868 -0.530 0.000 1.021 77 T HN 0.188 nan 8.240 nan 0.000 0.458 78 L N 3.167 124.199 121.223 -0.318 0.000 2.346 78 L HA 0.759 5.100 4.340 0.001 0.000 0.274 78 L C -1.874 174.911 176.870 -0.142 0.000 1.007 78 L CA -0.575 54.251 54.840 -0.024 0.000 0.818 78 L CB 1.049 43.181 42.059 0.120 0.000 1.284 78 L HN 0.622 nan 8.230 nan 0.000 0.424 79 Y N 4.236 124.763 120.300 0.378 0.000 2.570 79 Y HA 0.728 5.279 4.550 0.001 0.000 0.345 79 Y C -0.945 175.079 175.900 0.207 0.000 1.014 79 Y CA -0.888 57.384 58.100 0.286 0.000 1.063 79 Y CB 2.031 40.557 38.460 0.109 0.000 1.272 79 Y HN 0.544 nan 8.280 nan 0.000 0.477 80 L N 2.660 123.863 121.223 -0.033 0.000 2.457 80 L HA 0.516 4.856 4.340 0.001 0.000 0.266 80 L C -1.171 175.445 176.870 -0.423 0.000 0.979 80 L CA -0.581 53.972 54.840 -0.479 0.000 0.857 80 L CB 1.412 42.601 42.059 -1.449 0.000 1.213 80 L HN 0.653 nan 8.230 nan 0.000 0.418 81 Q N 4.357 123.984 119.800 -0.288 0.000 2.243 81 Q HA 0.844 5.185 4.340 0.001 0.000 0.252 81 Q C -1.812 173.925 176.000 -0.438 0.000 0.909 81 Q CA 0.030 55.655 55.803 -0.297 0.000 0.922 81 Q CB 1.307 29.944 28.738 -0.169 0.000 1.215 81 Q HN 0.764 nan 8.270 nan 0.000 0.427 82 L N 2.740 124.001 121.223 0.063 0.000 2.643 82 L HA 0.461 4.802 4.340 0.001 0.000 0.256 82 L C -1.057 175.853 176.870 0.067 0.000 0.931 82 L CA -0.737 54.162 54.840 0.098 0.000 0.895 82 L CB 2.351 44.437 42.059 0.044 0.000 1.430 82 L HN 0.592 nan 8.230 nan 0.000 0.419 83 K N -0.459 119.990 120.400 0.082 0.000 2.221 83 K HA 0.465 4.786 4.320 0.001 0.000 0.243 83 K C 0.871 177.502 176.600 0.051 0.000 0.968 83 K CA -0.375 55.939 56.287 0.046 0.000 0.846 83 K CB 1.840 34.357 32.500 0.029 0.000 1.141 83 K HN 0.703 nan 8.250 nan 0.000 0.434 84 T N -1.637 112.933 114.554 0.027 0.000 2.737 84 T HA -0.215 4.135 4.350 0.001 0.000 0.269 84 T C 1.374 176.099 174.700 0.042 0.000 1.040 84 T CA 1.570 63.684 62.100 0.023 0.000 1.142 84 T CB -0.291 68.575 68.868 -0.002 0.000 0.861 84 T HN 0.765 nan 8.240 nan 0.000 0.456 85 E N 1.532 121.755 120.200 0.038 0.000 2.478 85 E HA -0.123 4.228 4.350 0.001 0.000 0.198 85 E C 0.724 177.370 176.600 0.077 0.000 1.046 85 E CA 0.807 57.233 56.400 0.043 0.000 0.870 85 E CB -0.355 29.358 29.700 0.022 0.000 0.818 85 E HN 0.503 nan 8.360 nan 0.000 0.527 86 D N 1.584 122.060 120.400 0.126 0.000 2.349 86 D HA 0.006 4.647 4.640 0.001 0.000 0.224 86 D C -0.067 176.416 176.300 0.305 0.000 1.029 86 D CA 0.379 54.527 54.000 0.248 0.000 0.879 86 D CB 0.118 41.124 40.800 0.343 0.000 0.906 86 D HN 0.051 nan 8.370 nan 0.000 0.528 87 T N 1.298 115.966 114.554 0.191 0.000 2.888 87 T HA 0.470 4.821 4.350 0.001 0.000 0.301 87 T C 0.237 175.044 174.700 0.178 0.000 1.001 87 T CA -0.034 62.182 62.100 0.193 0.000 1.147 87 T CB 1.155 70.093 68.868 0.117 0.000 0.931 87 T HN 0.161 nan 8.240 nan 0.000 0.541 88 A N 2.695 125.656 122.820 0.236 0.000 2.489 88 A HA 0.536 4.857 4.320 0.001 0.000 0.293 88 A C -1.121 176.582 177.584 0.197 0.000 1.004 88 A CA -0.840 51.261 52.037 0.106 0.000 0.626 88 A CB 0.642 19.549 19.000 -0.156 0.000 1.345 88 A HN 0.569 nan 8.150 nan 0.000 0.447 89 V N 1.551 121.536 119.914 0.118 0.000 2.455 89 V HA 0.337 4.458 4.120 0.001 0.000 0.273 89 V C -0.930 175.255 176.094 0.152 0.000 1.045 89 V CA 0.248 62.661 62.300 0.187 0.000 0.976 89 V CB -0.027 31.887 31.823 0.151 0.000 0.993 89 V HN 0.618 nan 8.190 nan 0.000 0.475 90 Y N 2.807 123.219 120.300 0.187 0.000 2.326 90 Y HA 0.498 5.049 4.550 0.001 0.000 0.337 90 Y C 0.792 176.904 175.900 0.353 0.000 1.023 90 Y CA -0.050 58.208 58.100 0.263 0.000 1.143 90 Y CB 1.704 40.285 38.460 0.203 0.000 1.183 90 Y HN 0.599 nan 8.280 nan 0.000 0.485 91 S N 2.210 118.190 115.700 0.467 0.000 2.532 91 S HA 0.584 5.055 4.470 0.001 0.000 0.301 91 S C -0.764 173.930 174.600 0.156 0.000 1.083 91 S CA -0.919 57.478 58.200 0.329 0.000 1.025 91 S CB 0.888 64.256 63.200 0.281 0.000 1.056 91 S HN 0.778 nan 8.310 nan 0.000 0.494 92 c N 1.595 120.089 118.600 -0.176 0.000 2.365 92 c HA 0.950 5.521 4.570 0.001 0.000 0.351 92 c C 0.405 174.301 174.090 -0.324 0.000 1.240 92 c CA -0.700 55.284 56.329 -0.575 0.000 2.062 92 c CB -0.137 41.798 42.510 -0.958 0.000 2.387 92 c HN 0.902 nan 8.230 nan 0.000 0.537 93 T N -0.318 114.007 114.554 -0.382 0.000 2.903 93 T HA 0.755 5.106 4.350 0.001 0.000 0.299 93 T C -0.225 174.304 174.700 -0.285 0.000 1.093 93 T CA -0.086 61.765 62.100 -0.416 0.000 1.002 93 T CB 1.356 69.769 68.868 -0.759 0.000 1.127 93 T HN 1.192 nan 8.240 nan 0.000 0.488 94 T N -0.462 113.941 114.554 -0.252 0.000 2.918 94 T HA 0.516 4.867 4.350 0.001 0.000 0.283 94 T C -0.716 173.887 174.700 -0.161 0.000 1.001 94 T CA -0.715 61.282 62.100 -0.172 0.000 1.041 94 T CB 0.729 69.464 68.868 -0.222 0.000 1.028 94 T HN 0.539 nan 8.240 nan 0.000 0.511 95 D N 1.223 121.577 120.400 -0.076 0.000 2.316 95 D HA 0.540 5.180 4.640 0.001 0.000 0.245 95 D C 0.587 176.842 176.300 -0.075 0.000 1.171 95 D CA 0.188 54.141 54.000 -0.079 0.000 0.856 95 D CB 0.947 41.702 40.800 -0.076 0.000 1.090 95 D HN 0.833 nan 8.370 nan 0.000 0.476 96 G N 1.082 109.848 108.800 -0.057 0.000 2.613 96 G HA2 0.728 4.689 3.960 0.001 0.000 0.303 96 G HA3 0.728 4.689 3.960 0.001 0.000 0.303 96 G C -0.945 174.018 174.900 0.105 0.000 1.312 96 G CA -0.768 44.328 45.100 -0.006 0.000 1.036 96 G HN 0.427 nan 8.290 nan 0.000 0.513 97 F N -2.299 117.576 119.950 -0.125 0.000 2.654 97 F HA 0.748 5.276 4.527 0.001 0.000 0.308 97 F C -1.312 174.439 175.800 -0.081 0.000 1.108 97 F CA -1.506 56.427 58.000 -0.112 0.000 0.957 97 F CB 1.504 40.423 39.000 -0.136 0.000 1.309 97 F HN 0.324 nan 8.300 nan 0.000 0.446 98 I N 3.922 124.447 120.570 -0.076 0.000 2.378 98 I HA 0.318 4.489 4.170 0.001 0.000 0.291 98 I C 0.120 176.279 176.117 0.070 0.000 0.992 98 I CA -0.593 60.636 61.300 -0.117 0.000 1.154 98 I CB 1.987 39.943 38.000 -0.073 0.000 1.315 98 I HN 0.810 nan 8.210 nan 0.000 0.448 99 M N 7.373 127.024 119.600 0.085 0.000 2.859 99 M HA 0.336 4.816 4.480 0.001 0.000 0.297 99 M C -0.250 176.085 176.300 0.058 0.000 1.268 99 M CA -0.425 54.969 55.300 0.158 0.000 1.003 99 M CB -0.038 32.723 32.600 0.268 0.000 1.308 99 M HN 0.566 nan 8.290 nan 0.000 0.502 100 M N 1.653 121.245 119.600 -0.013 0.000 2.409 100 M HA -0.144 4.337 4.480 0.001 0.000 0.376 100 M C 0.770 177.078 176.300 0.013 0.000 1.631 100 M CA 0.696 55.911 55.300 -0.143 0.000 0.987 100 M CB 0.083 32.456 32.600 -0.378 0.000 2.090 100 M HN 0.293 nan 8.290 nan 0.000 0.474 101 D N 3.067 123.412 120.400 -0.092 0.000 2.845 101 D HA 0.084 4.725 4.640 0.001 0.000 0.272 101 D C -0.234 176.137 176.300 0.118 0.000 1.275 101 D CA 0.620 54.636 54.000 0.026 0.000 1.029 101 D CB 0.515 41.266 40.800 -0.082 0.000 1.131 101 D HN 0.329 nan 8.370 nan 0.000 0.423 102 V N 1.530 121.411 119.914 -0.055 0.000 2.432 102 V HA 0.299 4.420 4.120 0.001 0.000 0.275 102 V C -0.812 175.284 176.094 0.004 0.000 1.043 102 V CA -0.439 61.870 62.300 0.015 0.000 0.925 102 V CB 0.823 32.555 31.823 -0.152 0.000 0.985 102 V HN 0.177 nan 8.190 nan 0.000 0.466 103 W N 2.622 123.909 121.300 -0.023 0.000 2.587 103 W HA 0.711 5.371 4.660 0.001 0.000 0.324 103 W C 0.619 177.147 176.519 0.015 0.000 1.040 103 W CA -0.596 56.749 57.345 -0.001 0.000 1.222 103 W CB 1.494 30.961 29.460 0.011 0.000 1.381 103 W HN 0.766 nan 8.180 nan 0.000 0.483 104 G N 1.551 110.475 108.800 0.207 0.000 2.599 104 G HA2 0.196 4.157 3.960 0.001 0.000 0.264 104 G HA3 0.196 4.157 3.960 0.001 0.000 0.264 104 G C 0.403 175.416 174.900 0.189 0.000 1.200 104 G CA -0.568 44.627 45.100 0.157 0.000 0.896 104 G HN 0.571 nan 8.290 nan 0.000 0.536 105 K N -0.262 120.226 120.400 0.147 0.000 2.366 105 K HA 0.259 4.579 4.320 0.001 0.000 0.198 105 K C 1.171 177.862 176.600 0.152 0.000 1.044 105 K CA 0.790 57.157 56.287 0.134 0.000 0.973 105 K CB 0.030 32.590 32.500 0.099 0.000 0.767 105 K HN 0.978 nan 8.250 nan 0.000 0.475 106 G N 0.387 109.294 108.800 0.178 0.000 2.663 106 G HA2 -0.172 3.788 3.960 0.001 0.000 0.686 106 G HA3 -0.172 3.788 3.960 0.001 0.000 0.686 106 G C -0.868 174.151 174.900 0.199 0.000 1.246 106 G CA -0.624 44.606 45.100 0.216 0.000 0.795 106 G HN 0.007 nan 8.290 nan 0.000 0.627 107 T N 0.452 115.150 114.554 0.240 0.000 2.886 107 T HA 0.705 5.055 4.350 0.001 0.000 0.292 107 T C 0.266 175.095 174.700 0.215 0.000 1.012 107 T CA 0.351 62.568 62.100 0.194 0.000 0.982 107 T CB 1.229 70.202 68.868 0.175 0.000 1.018 107 T HN 0.964 nan 8.240 nan 0.000 0.451 108 T N 3.717 118.372 114.554 0.168 0.000 2.780 108 T HA 0.482 4.833 4.350 0.001 0.000 0.294 108 T C -0.223 174.572 174.700 0.159 0.000 0.949 108 T CA -0.405 61.804 62.100 0.182 0.000 1.074 108 T CB 0.790 69.747 68.868 0.148 0.000 0.910 108 T HN 0.407 nan 8.240 nan 0.000 0.501 109 V N 4.408 124.446 119.914 0.207 0.000 2.384 109 V HA 0.393 4.514 4.120 0.001 0.000 0.287 109 V C 0.220 176.408 176.094 0.157 0.000 1.020 109 V CA -0.715 61.659 62.300 0.123 0.000 0.850 109 V CB 1.734 33.563 31.823 0.011 0.000 0.987 109 V HN 0.983 nan 8.190 nan 0.000 0.436 110 T N 4.495 119.122 114.554 0.121 0.000 2.821 110 T HA 0.374 4.725 4.350 0.001 0.000 0.307 110 T C -0.199 174.551 174.700 0.083 0.000 1.034 110 T CA -0.364 61.813 62.100 0.127 0.000 0.953 110 T CB 1.111 70.085 68.868 0.177 0.000 0.968 110 T HN 0.310 nan 8.240 nan 0.000 0.462 111 V N 3.493 123.449 119.914 0.070 0.000 2.322 111 V HA 0.615 4.735 4.120 0.001 0.000 0.258 111 V C 0.361 176.459 176.094 0.006 0.000 1.074 111 V CA -0.286 62.036 62.300 0.037 0.000 0.909 111 V CB 0.264 32.117 31.823 0.050 0.000 1.090 111 V HN 0.899 nan 8.190 nan 0.000 0.486 112 S N 2.734 118.420 115.700 -0.024 0.000 2.550 112 S HA 0.394 4.865 4.470 0.001 0.000 0.270 112 S C 0.829 175.365 174.600 -0.108 0.000 1.145 112 S CA 0.114 58.265 58.200 -0.082 0.000 0.852 112 S CB 2.232 65.353 63.200 -0.133 0.000 1.119 112 S HN 0.840 nan 8.310 nan 0.000 0.465 113 S N 2.158 117.784 115.700 -0.123 0.000 2.603 113 S HA 0.394 4.865 4.470 0.001 0.000 0.220 113 S C 0.887 175.377 174.600 -0.185 0.000 0.967 113 S CA 0.238 58.367 58.200 -0.118 0.000 0.920 113 S CB -0.386 62.762 63.200 -0.086 0.000 0.773 113 S HN 1.131 nan 8.310 nan 0.000 0.529 114 A N 1.905 124.528 122.820 -0.328 0.000 2.425 114 A HA 0.612 4.933 4.320 0.001 0.000 0.242 114 A C 0.592 177.854 177.584 -0.537 0.000 1.077 114 A CA 0.090 51.807 52.037 -0.533 0.000 0.781 114 A CB 0.179 18.616 19.000 -0.939 0.000 1.020 114 A HN 1.009 nan 8.150 nan 0.000 0.494 115 S N -0.320 115.197 115.700 -0.304 0.000 2.656 115 S HA 0.611 5.082 4.470 0.001 0.000 0.273 115 S C -0.372 174.423 174.600 0.325 0.000 1.168 115 S CA -0.465 57.779 58.200 0.072 0.000 0.817 115 S CB 0.451 63.686 63.200 0.059 0.000 1.146 115 S HN 0.872 nan 8.310 nan 0.000 0.475 116 T N 1.892 116.680 114.554 0.391 0.000 2.866 116 T HA 0.250 4.601 4.350 0.001 0.000 0.293 116 T C -0.163 174.718 174.700 0.303 0.000 1.005 116 T CA 0.475 62.807 62.100 0.386 0.000 1.162 116 T CB -0.472 68.535 68.868 0.232 0.000 0.968 116 T HN 0.674 nan 8.240 nan 0.000 0.530 117 K N 1.856 122.477 120.400 0.367 0.000 2.535 117 K HA 0.529 4.849 4.320 0.001 0.000 0.251 117 K C 0.038 176.775 176.600 0.230 0.000 0.942 117 K CA -0.717 55.720 56.287 0.250 0.000 0.798 117 K CB 1.600 34.215 32.500 0.191 0.000 1.267 117 K HN 0.713 nan 8.250 nan 0.000 0.434 118 G N 3.392 112.295 108.800 0.172 0.000 2.507 118 G HA2 0.395 4.356 3.960 0.001 0.000 0.271 118 G HA3 0.395 4.356 3.960 0.001 0.000 0.271 118 G C -2.455 172.445 174.900 -0.000 0.000 1.189 118 G CA -1.148 44.004 45.100 0.087 0.000 0.859 118 G HN 0.434 nan 8.290 nan 0.000 0.542 119 P HA 0.194 nan 4.420 nan 0.000 0.277 119 P C -0.208 177.081 177.300 -0.019 0.000 1.240 119 P CA -0.305 62.797 63.100 0.004 0.000 0.798 119 P CB 1.463 33.129 31.700 -0.057 0.000 0.979 120 S N 0.665 116.373 115.700 0.013 0.000 2.537 120 S HA 0.347 4.818 4.470 0.001 0.000 0.275 120 S C -0.235 174.234 174.600 -0.219 0.000 1.272 120 S CA -0.452 57.682 58.200 -0.109 0.000 1.050 120 S CB 0.005 63.238 63.200 0.054 0.000 0.961 120 S HN 0.180 nan 8.310 nan 0.000 0.496 121 V N 5.546 125.177 119.914 -0.471 0.000 2.540 121 V HA 0.587 4.708 4.120 0.001 0.000 0.302 121 V C -1.031 174.681 176.094 -0.636 0.000 1.035 121 V CA -0.613 61.471 62.300 -0.361 0.000 0.873 121 V CB 1.157 32.854 31.823 -0.210 0.000 0.992 121 V HN 0.774 nan 8.190 nan 0.000 0.428 122 F N 5.193 125.158 119.950 0.024 0.000 2.546 122 F HA 0.665 5.193 4.527 0.001 0.000 0.320 122 F C -2.229 173.598 175.800 0.045 0.000 1.076 122 F CA -2.589 55.429 58.000 0.030 0.000 0.928 122 F CB 2.284 41.301 39.000 0.029 0.000 1.189 122 F HN 0.283 nan 8.300 nan 0.000 0.465 123 P HA 0.256 nan 4.420 nan 0.000 0.275 123 P C -1.107 176.293 177.300 0.167 0.000 1.228 123 P CA -0.127 63.083 63.100 0.183 0.000 0.786 123 P CB 1.239 33.030 31.700 0.151 0.000 0.927 124 L N 2.266 123.579 121.223 0.149 0.000 2.298 124 L HA 0.695 5.036 4.340 0.001 0.000 0.284 124 L C 0.288 177.198 176.870 0.067 0.000 1.013 124 L CA -0.567 54.330 54.840 0.094 0.000 0.824 124 L CB 1.433 43.541 42.059 0.083 0.000 1.221 124 L HN 0.426 nan 8.230 nan 0.000 0.418 125 A N 4.846 127.692 122.820 0.043 0.000 2.454 125 A HA 0.922 5.243 4.320 0.001 0.000 0.302 125 A C -2.532 175.056 177.584 0.006 0.000 1.079 125 A CA -1.283 50.767 52.037 0.022 0.000 0.731 125 A CB 1.149 20.169 19.000 0.035 0.000 1.299 125 A HN 0.491 nan 8.150 nan 0.000 0.413 126 P HA 0.099 nan 4.420 nan 0.000 0.266 126 P C 0.820 178.117 177.300 -0.005 0.000 1.193 126 P CA -0.261 62.833 63.100 -0.010 0.000 0.770 126 P CB 0.541 32.233 31.700 -0.013 0.000 0.836 127 C N 1.239 120.535 119.300 -0.008 0.000 2.462 127 C HA -0.049 4.412 4.460 0.001 0.000 0.278 127 C C 1.760 176.748 174.990 -0.003 0.000 1.253 127 C CA 0.996 60.011 59.018 -0.006 0.000 1.713 127 C CB -0.646 27.089 27.740 -0.009 0.000 2.049 127 C HN 0.733 nan 8.230 nan 0.000 0.477 128 S N 0.694 116.391 115.700 -0.005 0.000 2.531 128 S HA 0.190 4.661 4.470 0.001 0.000 0.279 128 S C 0.124 174.722 174.600 -0.002 0.000 1.305 128 S CA -0.363 57.835 58.200 -0.004 0.000 1.058 128 S CB 0.111 63.308 63.200 -0.005 0.000 0.899 128 S HN 0.527 nan 8.310 nan 0.000 0.493 129 R N 3.636 124.136 120.500 0.001 0.000 2.526 129 R HA -0.027 4.313 4.340 0.001 0.000 0.319 129 R C 0.197 176.497 176.300 -0.000 0.000 0.888 129 R CA 0.406 56.507 56.100 0.003 0.000 1.127 129 R CB -0.136 30.167 30.300 0.005 0.000 0.888 129 R HN 0.585 nan 8.270 nan 0.000 0.410 134 S N -0.677 115.025 115.700 0.003 0.000 3.663 134 S HA 0.265 4.736 4.470 0.001 0.000 0.779 134 S C 1.040 175.640 174.600 0.000 0.000 1.254 134 S CA 1.452 59.654 58.200 0.003 0.000 1.164 134 S CB -1.107 62.094 63.200 0.002 0.000 0.532 134 S HN 3.016 nan 8.310 nan 0.000 0.505 135 G N 2.509 111.309 108.800 0.001 0.000 2.527 135 G HA2 0.022 3.983 3.960 0.001 0.000 0.268 135 G HA3 0.022 3.983 3.960 0.001 0.000 0.268 135 G C 1.192 176.091 174.900 -0.002 0.000 1.175 135 G CA 1.071 46.170 45.100 -0.001 0.000 0.962 135 G HN 2.111 nan 8.290 nan 0.000 0.560 136 G N -0.564 108.234 108.800 -0.004 0.000 2.751 136 G HA2 0.528 4.489 3.960 0.001 0.000 0.187 136 G HA3 0.528 4.489 3.960 0.001 0.000 0.187 136 G C 0.953 175.847 174.900 -0.011 0.000 1.733 136 G CA 2.739 47.835 45.100 -0.006 0.000 0.898 136 G HN 2.038 nan 8.290 nan 0.000 0.408 137 T N -2.872 111.672 114.554 -0.016 0.000 2.940 137 T HA 0.735 5.086 4.350 0.001 0.000 0.288 137 T C -0.531 174.149 174.700 -0.034 0.000 1.045 137 T CA -0.092 61.992 62.100 -0.026 0.000 1.018 137 T CB 2.026 70.876 68.868 -0.029 0.000 1.151 137 T HN 1.039 nan 8.240 nan 0.000 0.529 138 A N 0.216 123.003 122.820 -0.055 0.000 2.435 138 A HA 0.903 5.224 4.320 0.001 0.000 0.304 138 A C -0.398 177.126 177.584 -0.100 0.000 1.064 138 A CA -0.890 51.107 52.037 -0.067 0.000 0.727 138 A CB 1.298 20.257 19.000 -0.068 0.000 1.284 138 A HN 1.486 nan 8.150 nan 0.000 0.415 139 A N 1.119 123.885 122.820 -0.091 0.000 2.330 139 A HA 0.791 5.112 4.320 0.001 0.000 0.327 139 A C -0.566 176.943 177.584 -0.124 0.000 1.155 139 A CA -0.406 51.564 52.037 -0.111 0.000 0.803 139 A CB 0.381 19.342 19.000 -0.065 0.000 1.208 139 A HN 1.959 nan 8.150 nan 0.000 0.477 140 L N -0.072 121.039 121.223 -0.186 0.000 2.341 140 L HA 1.101 5.442 4.340 0.001 0.000 0.254 140 L C 0.065 176.870 176.870 -0.110 0.000 1.040 140 L CA -0.088 54.668 54.840 -0.139 0.000 0.837 140 L CB 1.564 43.503 42.059 -0.200 0.000 1.425 140 L HN 1.274 nan 8.230 nan 0.000 0.414 141 G N -1.397 107.451 108.800 0.081 0.000 2.427 141 G HA2 0.516 4.476 3.960 0.001 0.000 0.306 141 G HA3 0.516 4.476 3.960 0.001 0.000 0.306 141 G C -2.066 173.081 174.900 0.412 0.000 1.280 141 G CA -0.330 44.953 45.100 0.305 0.000 0.837 141 G HN 0.794 nan 8.290 nan 0.000 0.482 142 c N -0.150 118.691 118.600 0.402 0.000 2.431 142 c HA 0.663 5.234 4.570 0.001 0.000 0.321 142 c C -0.411 173.789 174.090 0.184 0.000 1.202 142 c CA -0.565 55.901 56.329 0.229 0.000 1.398 142 c CB 0.416 42.965 42.510 0.065 0.000 2.047 142 c HN 0.789 nan 8.230 nan 0.000 0.465 143 L N 5.525 126.856 121.223 0.179 0.000 2.260 143 L HA 0.638 4.979 4.340 0.001 0.000 0.289 143 L C -0.491 176.493 176.870 0.189 0.000 1.057 143 L CA 0.332 55.283 54.840 0.185 0.000 0.811 143 L CB 0.961 43.147 42.059 0.211 0.000 1.184 143 L HN 0.496 nan 8.230 nan 0.000 0.429 144 V N 6.107 126.121 119.914 0.166 0.000 2.277 144 V HA 0.393 4.514 4.120 0.001 0.000 0.269 144 V C 0.245 176.494 176.094 0.257 0.000 1.036 144 V CA -0.623 61.763 62.300 0.143 0.000 0.821 144 V CB 0.507 32.369 31.823 0.065 0.000 1.052 144 V HN 0.686 nan 8.190 nan 0.000 0.462 145 K N 2.793 123.342 120.400 0.248 0.000 2.159 145 K HA 0.419 4.740 4.320 0.001 0.000 0.266 145 K C -0.584 176.154 176.600 0.231 0.000 0.975 145 K CA -0.575 55.862 56.287 0.250 0.000 0.865 145 K CB 0.943 33.620 32.500 0.295 0.000 1.087 145 K HN 0.640 nan 8.250 nan 0.000 0.446 146 D N 1.881 122.364 120.400 0.139 0.000 2.872 146 D HA -0.194 4.446 4.640 0.001 0.000 0.248 146 D C -1.186 175.183 176.300 0.116 0.000 1.104 146 D CA 1.079 55.119 54.000 0.066 0.000 0.784 146 D CB -1.329 39.521 40.800 0.085 0.000 1.036 146 D HN 0.468 nan 8.370 nan 0.000 0.426 147 Y N -1.482 118.864 120.300 0.077 0.000 2.598 147 Y HA 0.822 5.373 4.550 0.001 0.000 0.340 147 Y C -1.008 175.054 175.900 0.269 0.000 1.038 147 Y CA -1.734 56.365 58.100 -0.001 0.000 1.100 147 Y CB 1.550 39.802 38.460 -0.347 0.000 1.281 147 Y HN -0.037 nan 8.280 nan 0.000 0.488 148 F N 3.141 123.249 119.950 0.264 0.000 2.650 148 F HA 0.666 5.194 4.527 0.001 0.000 0.310 148 F C -2.940 173.127 175.800 0.445 0.000 1.112 148 F CA -2.310 55.891 58.000 0.335 0.000 0.986 148 F CB 2.343 41.457 39.000 0.191 0.000 1.285 148 F HN 0.433 nan 8.300 nan 0.000 0.440 149 P HA 0.222 nan 4.420 nan 0.000 0.312 149 P C -0.862 176.451 177.300 0.021 0.000 1.308 149 P CA -0.169 62.542 63.100 -0.648 0.000 0.743 149 P CB 0.912 32.127 31.700 -0.809 0.000 1.364 150 E N -0.206 119.870 120.200 -0.206 0.000 2.369 150 E HA 0.275 4.626 4.350 0.001 0.000 0.255 150 E C -1.833 174.730 176.600 -0.061 0.000 1.172 150 E CA -1.080 55.265 56.400 -0.092 0.000 0.932 150 E CB -0.455 29.036 29.700 -0.349 0.000 1.040 150 E HN 0.418 nan 8.360 nan 0.000 0.454 151 P HA 0.303 nan 4.420 nan 0.000 0.285 151 P C -0.831 176.461 177.300 -0.014 0.000 1.285 151 P CA -0.602 62.489 63.100 -0.016 0.000 0.854 151 P CB 1.005 32.681 31.700 -0.041 0.000 1.180 152 V N -0.008 119.836 119.914 -0.118 0.000 2.667 152 V HA 0.480 4.601 4.120 0.001 0.000 0.308 152 V C 0.209 176.235 176.094 -0.114 0.000 1.048 152 V CA -0.245 61.927 62.300 -0.212 0.000 0.928 152 V CB 1.957 33.446 31.823 -0.557 0.000 1.004 152 V HN 0.578 nan 8.190 nan 0.000 0.444 153 T N 3.201 117.697 114.554 -0.097 0.000 2.807 153 T HA 0.700 5.051 4.350 0.001 0.000 0.279 153 T C -0.501 174.153 174.700 -0.077 0.000 0.993 153 T CA -0.164 61.899 62.100 -0.062 0.000 0.970 153 T CB 1.423 70.259 68.868 -0.054 0.000 0.950 153 T HN 0.392 nan 8.240 nan 0.000 0.441 163 S N -0.425 115.300 115.700 0.041 0.000 3.635 163 S HA -0.139 4.332 4.470 0.001 0.000 0.328 163 S C 1.283 175.904 174.600 0.035 0.000 1.135 163 S CA 1.690 59.901 58.200 0.019 0.000 0.942 163 S CB -1.467 61.739 63.200 0.010 0.000 0.930 163 S HN 1.166 nan 8.310 nan 0.000 0.512 164 G N -0.233 108.605 108.800 0.065 0.000 2.179 164 G HA2 -0.185 3.775 3.960 0.001 0.000 0.260 164 G HA3 -0.185 3.775 3.960 0.001 0.000 0.260 164 G C 0.954 175.899 174.900 0.074 0.000 0.977 164 G CA 0.991 46.133 45.100 0.071 0.000 0.641 164 G HN 1.750 nan 8.290 nan 0.000 0.533 165 A N -0.638 122.225 122.820 0.073 0.000 2.015 165 A HA 0.449 4.770 4.320 0.001 0.000 0.219 165 A C 1.305 178.938 177.584 0.081 0.000 1.163 165 A CA 1.380 53.454 52.037 0.062 0.000 0.646 165 A CB 0.054 19.081 19.000 0.045 0.000 0.806 165 A HN 0.927 nan 8.150 nan 0.000 0.448 166 L N -0.557 120.744 121.223 0.130 0.000 2.296 166 L HA 0.404 4.745 4.340 0.001 0.000 0.286 166 L C 0.517 177.476 176.870 0.148 0.000 1.023 166 L CA 0.028 54.956 54.840 0.147 0.000 0.812 166 L CB 1.876 44.068 42.059 0.222 0.000 1.223 166 L HN 0.235 nan 8.230 nan 0.000 0.421 167 T N 0.534 115.140 114.554 0.088 0.000 3.154 167 T HA 0.010 4.361 4.350 0.001 0.000 0.258 167 T C 0.455 175.171 174.700 0.027 0.000 0.899 167 T CA 0.002 62.143 62.100 0.068 0.000 0.908 167 T CB 0.399 69.300 68.868 0.054 0.000 1.260 167 T HN 0.467 nan 8.240 nan 0.000 0.521 168 S N 1.372 117.083 115.700 0.018 0.000 2.488 168 S HA 0.510 4.981 4.470 0.001 0.000 0.278 168 S C 0.693 175.277 174.600 -0.027 0.000 1.259 168 S CA 0.884 59.083 58.200 -0.002 0.000 1.061 168 S CB -0.548 62.656 63.200 0.006 0.000 0.910 168 S HN 0.910 nan 8.310 nan 0.000 0.491 172 H N 2.470 121.551 119.070 0.017 0.000 2.970 172 H HA 0.617 5.174 4.556 0.001 0.000 0.315 172 H C -0.623 174.779 175.328 0.124 0.000 0.992 172 H CA -0.277 55.772 56.048 0.002 0.000 1.363 172 H CB 1.787 31.517 29.762 -0.052 0.000 1.532 172 H HN 0.607 nan 8.280 nan 0.000 0.514 173 T N 6.388 121.169 114.554 0.379 0.000 2.771 173 T HA 0.276 4.626 4.350 0.001 0.000 0.291 173 T C 0.040 174.842 174.700 0.170 0.000 0.954 173 T CA -0.229 62.054 62.100 0.305 0.000 1.045 173 T CB -0.060 68.955 68.868 0.245 0.000 0.917 173 T HN 0.231 nan 8.240 nan 0.000 0.484 174 F N 3.634 123.615 119.950 0.052 0.000 2.379 174 F HA 0.410 4.937 4.527 0.001 0.000 0.332 174 F C -1.630 174.219 175.800 0.082 0.000 1.096 174 F CA -2.365 55.643 58.000 0.013 0.000 1.105 174 F CB 0.217 39.176 39.000 -0.068 0.000 1.189 174 F HN 0.363 nan 8.300 nan 0.000 0.515 175 P HA 0.110 nan 4.420 nan 0.000 0.266 175 P C -0.955 176.478 177.300 0.221 0.000 1.193 175 P CA -0.149 63.064 63.100 0.189 0.000 0.770 175 P CB 0.409 32.199 31.700 0.149 0.000 0.836 176 A N 2.568 125.517 122.820 0.216 0.000 2.351 176 A HA 0.353 4.673 4.320 0.001 0.000 0.257 176 A C -0.138 177.586 177.584 0.233 0.000 1.087 176 A CA -0.315 51.875 52.037 0.254 0.000 0.798 176 A CB 0.301 19.484 19.000 0.305 0.000 1.033 176 A HN 0.442 nan 8.150 nan 0.000 0.488 177 V N 2.963 122.989 119.914 0.187 0.000 2.532 177 V HA 0.503 4.624 4.120 0.001 0.000 0.295 177 V C -0.645 175.495 176.094 0.076 0.000 1.041 177 V CA -0.762 61.611 62.300 0.122 0.000 0.926 177 V CB 1.413 33.274 31.823 0.064 0.000 0.992 177 V HN 0.862 nan 8.190 nan 0.000 0.457 178 L N 6.976 128.197 121.223 -0.004 0.000 2.260 178 L HA 0.485 4.826 4.340 0.001 0.000 0.289 178 L C 0.160 176.927 176.870 -0.173 0.000 1.057 178 L CA 0.361 55.052 54.840 -0.247 0.000 0.811 178 L CB 1.133 43.050 42.059 -0.237 0.000 1.184 178 L HN 0.796 nan 8.230 nan 0.000 0.429 179 Q N 2.573 122.251 119.800 -0.202 0.000 2.256 179 Q HA 0.458 4.799 4.340 0.001 0.000 0.232 179 Q C 0.316 176.235 176.000 -0.135 0.000 0.965 179 Q CA -0.834 54.891 55.803 -0.131 0.000 0.908 179 Q CB 0.744 29.415 28.738 -0.112 0.000 1.209 179 Q HN 0.699 nan 8.270 nan 0.000 0.489 183 G N 1.573 110.253 108.800 -0.200 0.000 2.195 183 G HA2 -0.161 3.800 3.960 0.001 0.000 0.224 183 G HA3 -0.161 3.800 3.960 0.001 0.000 0.224 183 G C -0.143 174.573 174.900 -0.307 0.000 0.990 183 G CA 0.090 45.032 45.100 -0.263 0.000 0.639 183 G HN 0.666 nan 8.290 nan 0.000 0.514 184 L N 0.438 121.501 121.223 -0.267 0.000 2.343 184 L HA 0.658 4.999 4.340 0.001 0.000 0.275 184 L C 0.447 177.090 176.870 -0.378 0.000 1.056 184 L CA -1.295 53.422 54.840 -0.205 0.000 0.804 184 L CB 0.801 42.792 42.059 -0.112 0.000 1.203 184 L HN 0.099 nan 8.230 nan 0.000 0.440 185 Y N 0.216 120.295 120.300 -0.368 0.000 2.376 185 Y HA 0.411 4.962 4.550 0.001 0.000 0.325 185 Y C 0.386 175.979 175.900 -0.510 0.000 1.199 185 Y CA -0.286 57.499 58.100 -0.525 0.000 1.206 185 Y CB 1.797 39.765 38.460 -0.820 0.000 1.229 185 Y HN 0.447 nan 8.280 nan 0.000 0.480 186 S N 2.426 118.115 115.700 -0.018 0.000 2.541 186 S HA 0.765 5.236 4.470 0.001 0.000 0.280 186 S C -1.542 173.204 174.600 0.243 0.000 1.112 186 S CA -0.795 57.492 58.200 0.144 0.000 0.925 186 S CB 1.483 64.743 63.200 0.099 0.000 1.067 186 S HN 0.505 nan 8.310 nan 0.000 0.479 187 L N -0.505 120.911 121.223 0.321 0.000 2.359 187 L HA 0.958 5.299 4.340 0.001 0.000 0.256 187 L C -0.504 176.481 176.870 0.191 0.000 1.026 187 L CA -0.605 54.386 54.840 0.252 0.000 0.828 187 L CB 1.467 43.699 42.059 0.288 0.000 1.406 187 L HN 0.457 nan 8.230 nan 0.000 0.413 188 S N -0.001 115.796 115.700 0.162 0.000 2.532 188 S HA 0.787 5.258 4.470 0.001 0.000 0.301 188 S C -0.713 174.041 174.600 0.256 0.000 1.083 188 S CA -0.653 57.632 58.200 0.142 0.000 1.025 188 S CB 1.613 64.812 63.200 -0.002 0.000 1.056 188 S HN 0.825 nan 8.310 nan 0.000 0.494 189 S N 1.774 117.653 115.700 0.297 0.000 2.561 189 S HA 0.714 5.185 4.470 0.001 0.000 0.303 189 S C -0.646 174.215 174.600 0.435 0.000 1.110 189 S CA -0.644 57.816 58.200 0.433 0.000 1.034 189 S CB 0.387 63.895 63.200 0.513 0.000 1.010 189 S HN 0.730 nan 8.310 nan 0.000 0.482 190 V N 2.541 122.638 119.914 0.306 0.000 2.864 190 V HA 0.934 5.055 4.120 0.001 0.000 0.314 190 V C -0.855 175.158 176.094 -0.134 0.000 1.073 190 V CA -0.713 61.640 62.300 0.088 0.000 0.956 190 V CB 1.656 33.526 31.823 0.079 0.000 1.023 190 V HN 0.580 nan 8.190 nan 0.000 0.435 191 V N 1.937 121.613 119.914 -0.397 0.000 2.588 191 V HA 0.567 4.688 4.120 0.001 0.000 0.304 191 V C 0.157 176.046 176.094 -0.342 0.000 1.042 191 V CA -0.193 61.798 62.300 -0.515 0.000 0.877 191 V CB 2.027 33.259 31.823 -0.985 0.000 0.996 191 V HN 1.089 nan 8.190 nan 0.000 0.425 192 T N 4.565 118.988 114.554 -0.219 0.000 2.795 192 T HA 0.695 5.046 4.350 0.001 0.000 0.282 192 T C -0.237 174.366 174.700 -0.162 0.000 0.980 192 T CA -0.430 61.576 62.100 -0.157 0.000 1.012 192 T CB 1.508 70.332 68.868 -0.073 0.000 0.936 192 T HN 0.828 nan 8.240 nan 0.000 0.457 193 V N 0.815 120.637 119.914 -0.154 0.000 3.078 193 V HA 0.785 4.906 4.120 0.001 0.000 0.311 193 V C -3.153 172.909 176.094 -0.054 0.000 1.138 193 V CA -3.383 58.855 62.300 -0.104 0.000 1.007 193 V CB 1.788 33.518 31.823 -0.155 0.000 1.045 193 V HN 0.491 nan 8.190 nan 0.000 0.432 194 P HA 0.301 nan 4.420 nan 0.000 0.268 194 P C 0.703 178.000 177.300 -0.005 0.000 1.204 194 P CA 0.258 63.354 63.100 -0.007 0.000 0.768 194 P CB 1.053 32.758 31.700 0.007 0.000 0.842 195 S N 1.975 117.670 115.700 -0.009 0.000 2.368 195 S HA -0.167 4.304 4.470 0.001 0.000 0.225 195 S C 1.939 176.544 174.600 0.007 0.000 1.030 195 S CA 1.895 60.091 58.200 -0.006 0.000 0.999 195 S CB -0.942 62.254 63.200 -0.007 0.000 0.844 195 S HN 0.698 nan 8.310 nan 0.000 0.459 196 S N 2.225 117.930 115.700 0.009 0.000 2.420 196 S HA -0.142 4.329 4.470 0.001 0.000 0.237 196 S C 1.759 176.372 174.600 0.023 0.000 1.023 196 S CA 1.400 59.609 58.200 0.014 0.000 0.991 196 S CB -0.698 62.509 63.200 0.011 0.000 0.792 196 S HN 0.612 nan 8.310 nan 0.000 0.488 197 S N 0.850 116.568 115.700 0.030 0.000 2.593 197 S HA 0.275 4.746 4.470 0.001 0.000 0.217 197 S C 1.563 176.204 174.600 0.068 0.000 0.966 197 S CA -0.138 58.089 58.200 0.046 0.000 0.914 197 S CB -0.660 62.573 63.200 0.056 0.000 0.776 197 S HN 0.511 nan 8.310 nan 0.000 0.523 198 L N 0.978 122.238 121.223 0.061 0.000 2.042 198 L HA -0.045 4.296 4.340 0.001 0.000 0.210 198 L C 2.530 179.463 176.870 0.105 0.000 1.076 198 L CA 1.536 56.428 54.840 0.087 0.000 0.749 198 L CB -0.774 41.317 42.059 0.053 0.000 0.893 198 L HN 0.615 nan 8.230 nan 0.000 0.432 199 G N -1.940 106.902 108.800 0.069 0.000 3.141 199 G HA2 -0.024 3.937 3.960 0.001 0.000 0.218 199 G HA3 -0.024 3.937 3.960 0.001 0.000 0.218 199 G C 0.729 175.653 174.900 0.041 0.000 1.170 199 G CA -0.006 45.129 45.100 0.059 0.000 0.769 199 G HN 0.163 nan 8.290 nan 0.000 0.546 206 Y N 0.168 120.552 120.300 0.140 0.000 2.338 206 Y HA 0.680 5.230 4.550 0.001 0.000 0.333 206 Y C 0.176 176.259 175.900 0.305 0.000 0.968 206 Y CA -0.613 57.643 58.100 0.260 0.000 1.123 206 Y CB 2.749 41.348 38.460 0.231 0.000 1.165 206 Y HN 0.910 nan 8.280 nan 0.000 0.452 207 T N 2.595 117.394 114.554 0.408 0.000 2.937 207 T HA 0.380 4.731 4.350 0.001 0.000 0.297 207 T C -0.680 173.955 174.700 -0.108 0.000 0.991 207 T CA -0.754 61.431 62.100 0.140 0.000 0.990 207 T CB 0.271 69.170 68.868 0.052 0.000 0.991 207 T HN 0.773 nan 8.240 nan 0.000 0.440 208 c N 2.917 121.203 118.600 -0.523 0.000 2.388 208 c HA 0.703 5.274 4.570 0.001 0.000 0.362 208 c C 0.075 173.865 174.090 -0.500 0.000 1.266 208 c CA -1.093 54.617 56.329 -1.032 0.000 2.028 208 c CB -1.038 40.598 42.510 -1.458 0.000 2.440 208 c HN 0.886 nan 8.230 nan 0.000 0.547 209 N N 1.976 120.425 118.700 -0.418 0.000 2.558 209 N HA 0.519 5.260 4.740 0.001 0.000 0.242 209 N C -0.989 174.391 175.510 -0.217 0.000 0.979 209 N CA -0.411 52.499 53.050 -0.233 0.000 0.931 209 N CB 1.621 40.017 38.487 -0.151 0.000 1.122 209 N HN 0.639 nan 8.380 nan 0.000 0.508 210 V N 2.112 121.913 119.914 -0.188 0.000 2.394 210 V HA 0.361 4.482 4.120 0.001 0.000 0.282 210 V C -0.189 175.837 176.094 -0.114 0.000 1.031 210 V CA -0.716 61.486 62.300 -0.163 0.000 0.881 210 V CB 1.192 32.916 31.823 -0.165 0.000 0.982 210 V HN 0.653 nan 8.190 nan 0.000 0.451 211 N N 2.420 121.062 118.700 -0.097 0.000 2.442 211 N HA 0.265 5.006 4.740 0.001 0.000 0.274 211 N C -0.786 174.704 175.510 -0.034 0.000 1.002 211 N CA -0.454 52.558 53.050 -0.063 0.000 0.910 211 N CB 0.952 39.401 38.487 -0.064 0.000 1.244 211 N HN 0.786 nan 8.380 nan 0.000 0.492 212 H N 4.369 123.361 119.070 -0.130 0.000 2.643 212 H HA 0.225 4.782 4.556 0.001 0.000 0.259 212 H C 0.354 175.634 175.328 -0.079 0.000 1.298 212 H CA -0.319 55.647 56.048 -0.136 0.000 1.301 212 H CB 0.739 30.418 29.762 -0.138 0.000 1.422 212 H HN 0.572 nan 8.280 nan 0.000 0.521 213 K N 2.821 123.050 120.400 -0.286 0.000 2.032 213 K HA -0.094 4.227 4.320 0.001 0.000 0.209 213 K C -0.961 175.446 176.600 -0.322 0.000 1.048 213 K CA 1.208 57.352 56.287 -0.238 0.000 0.927 213 K CB -0.719 31.683 32.500 -0.164 0.000 0.712 213 K HN 0.488 nan 8.250 nan 0.000 0.441 214 P HA -0.139 nan 4.420 nan 0.000 0.219 214 P C 1.087 178.243 177.300 -0.239 0.000 1.146 214 P CA 1.501 64.376 63.100 -0.375 0.000 0.808 214 P CB 0.055 31.515 31.700 -0.400 0.000 0.779 215 S N -2.992 112.548 115.700 -0.267 0.000 2.554 215 S HA 0.149 4.619 4.470 0.001 0.000 0.226 215 S C 0.411 175.018 174.600 0.012 0.000 0.980 215 S CA -0.411 57.804 58.200 0.024 0.000 0.939 215 S CB -1.243 62.119 63.200 0.270 0.000 0.832 215 S HN 0.008 nan 8.310 nan 0.000 0.486 216 N N 1.296 119.962 118.700 -0.057 0.000 2.705 216 N HA -0.130 4.611 4.740 0.001 0.000 0.255 216 N C -1.108 174.402 175.510 -0.000 0.000 1.008 216 N CA 1.206 54.236 53.050 -0.035 0.000 0.742 216 N CB -1.451 37.021 38.487 -0.025 0.000 0.906 216 N HN 0.471 nan 8.380 nan 0.000 0.541 217 T N 0.534 115.103 114.554 0.024 0.000 2.807 217 T HA 0.490 4.840 4.350 0.001 0.000 0.279 217 T C 0.065 174.770 174.700 0.008 0.000 0.993 217 T CA -0.676 61.446 62.100 0.036 0.000 0.970 217 T CB 1.900 70.819 68.868 0.086 0.000 0.950 217 T HN 0.037 nan 8.240 nan 0.000 0.441 218 K N 1.747 122.137 120.400 -0.016 0.000 2.371 218 K HA 0.790 5.111 4.320 0.001 0.000 0.251 218 K C -1.387 175.182 176.600 -0.051 0.000 0.934 218 K CA -0.975 55.289 56.287 -0.038 0.000 0.798 218 K CB 2.611 35.086 32.500 -0.042 0.000 1.204 218 K HN 0.277 nan 8.250 nan 0.000 0.427 219 V N 2.127 121.996 119.914 -0.075 0.000 2.623 219 V HA 0.242 4.363 4.120 0.001 0.000 0.304 219 V C -1.244 174.785 176.094 -0.109 0.000 1.054 219 V CA -1.007 61.239 62.300 -0.090 0.000 0.882 219 V CB 2.022 33.779 31.823 -0.110 0.000 1.002 219 V HN 0.735 nan 8.190 nan 0.000 0.424 220 D N 3.784 124.127 120.400 -0.095 0.000 2.308 220 D HA 0.566 5.207 4.640 0.001 0.000 0.242 220 D C -0.487 175.759 176.300 -0.090 0.000 1.059 220 D CA -0.530 53.409 54.000 -0.101 0.000 0.830 220 D CB 2.710 43.467 40.800 -0.071 0.000 1.161 220 D HN 0.467 nan 8.370 nan 0.000 0.494 221 K N 1.732 122.069 120.400 -0.105 0.000 2.578 221 K HA 0.255 4.576 4.320 0.001 0.000 0.250 221 K C -0.844 175.746 176.600 -0.017 0.000 0.955 221 K CA -0.667 55.580 56.287 -0.067 0.000 0.825 221 K CB 1.591 34.037 32.500 -0.090 0.000 1.151 221 K HN 0.191 nan 8.250 nan 0.000 0.432 222 R N 3.353 123.871 120.500 0.030 0.000 2.438 222 R HA 0.346 4.687 4.340 0.001 0.000 0.287 222 R C -0.593 175.789 176.300 0.137 0.000 1.077 222 R CA -0.368 55.789 56.100 0.095 0.000 1.034 222 R CB 0.589 30.934 30.300 0.075 0.000 0.993 222 R HN 0.474 nan 8.270 nan 0.000 0.459 227 L N 0.000 121.277 121.223 0.089 0.000 2.949 227 L HA 0.000 4.341 4.340 0.001 0.000 0.249 227 L CA 0.000 54.874 54.840 0.057 0.000 0.813 227 L CB 0.000 42.079 42.059 0.034 0.000 0.961 227 L HN 0.000 nan 8.230 nan 0.000 0.502