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 3og0_1_I DATA FIRST_RESID 1 DATA SEQUENCE AKKVQAYVKL QVAAGMANPS PPVGPALGQQ GVNIMEFCKA FNAKTDSIEK DATA SEQUENCE GLPIPVVITV YADRSFTFVT KTPPAAVLLK KAAGIKSGSG KPNKDKVGKI DATA SEQUENCE SRAQLQEIAQ TKAADMTGAD IEAMTRSIEG TARSMGLVVE D 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.599 177.584 0.026 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 19.012 19.000 0.021 0.000 0.831 2 K N 0.116 120.535 120.400 0.033 0.000 2.092 2 K HA 0.553 4.873 4.320 0.000 0.000 0.256 2 K C -0.124 176.496 176.600 0.033 0.000 1.041 2 K CA -0.785 55.523 56.287 0.035 0.000 1.070 2 K CB 0.796 33.325 32.500 0.047 0.000 1.707 2 K HN 0.650 nan 8.250 nan 0.000 0.750 3 K N 0.192 120.616 120.400 0.041 0.000 2.646 3 K HA 0.572 4.892 4.320 0.000 0.000 0.270 3 K C -0.886 175.732 176.600 0.030 0.000 1.026 3 K CA -0.765 55.539 56.287 0.030 0.000 1.043 3 K CB 1.159 33.680 32.500 0.035 0.000 1.383 3 K HN 0.134 nan 8.250 nan 0.000 0.513 4 V N -0.299 119.609 119.914 -0.011 0.000 3.236 4 V HA 0.078 4.198 4.120 0.000 0.000 0.287 4 V C -1.671 174.308 176.094 -0.192 0.000 1.491 4 V CA -0.420 61.809 62.300 -0.117 0.000 1.037 4 V CB 2.244 33.961 31.823 -0.176 0.000 1.160 4 V HN 0.806 nan 8.190 nan 0.000 0.453 5 Q N 2.854 122.372 119.800 -0.470 0.000 2.112 5 Q HA 0.589 4.929 4.340 0.000 0.000 0.222 5 Q C 0.385 176.155 176.000 -0.384 0.000 0.798 5 Q CA 0.332 55.960 55.803 -0.292 0.000 1.060 5 Q CB 1.448 30.190 28.738 0.007 0.000 1.184 5 Q HN 1.648 nan 8.270 nan 0.000 0.475 6 A N 0.609 123.108 122.820 -0.535 0.000 2.876 6 A HA -0.216 4.104 4.320 0.000 0.000 0.287 6 A C -0.647 176.803 177.584 -0.224 0.000 1.455 6 A CA 0.646 52.494 52.037 -0.316 0.000 0.744 6 A CB -2.545 16.364 19.000 -0.151 0.000 1.041 6 A HN 0.495 nan 8.150 nan 0.000 0.500 7 Y N -1.905 118.393 120.300 -0.005 0.000 2.534 7 Y HA 0.779 5.329 4.550 0.000 0.000 0.329 7 Y C 0.855 176.754 175.900 -0.001 0.000 1.154 7 Y CA -1.236 56.857 58.100 -0.012 0.000 1.192 7 Y CB 0.118 38.569 38.460 -0.015 0.000 1.275 7 Y HN 0.899 nan 8.280 nan 0.000 0.491 8 V N -0.568 119.474 119.914 0.214 0.000 3.610 8 V HA 0.712 4.832 4.120 0.000 0.000 0.285 8 V C -0.926 175.255 176.094 0.145 0.000 1.012 8 V CA -1.440 60.939 62.300 0.132 0.000 0.975 8 V CB 1.244 33.109 31.823 0.070 0.000 1.247 8 V HN 0.981 nan 8.190 nan 0.000 0.424 9 K N 0.467 120.928 120.400 0.103 0.000 2.335 9 K HA 0.428 4.748 4.320 0.000 0.000 0.341 9 K C -1.517 175.127 176.600 0.074 0.000 1.578 9 K CA -0.538 55.807 56.287 0.096 0.000 1.032 9 K CB -0.430 32.135 32.500 0.109 0.000 1.422 9 K HN 0.632 nan 8.250 nan 0.000 0.478 10 L N 1.324 122.590 121.223 0.072 0.000 2.935 10 L HA 0.487 4.827 4.340 0.000 0.000 0.214 10 L C -0.236 176.664 176.870 0.049 0.000 1.574 10 L CA -0.944 53.930 54.840 0.056 0.000 1.628 10 L CB 0.734 42.827 42.059 0.056 0.000 2.455 10 L HN 0.677 nan 8.230 nan 0.000 0.578 11 Q N -0.473 119.351 119.800 0.039 0.000 2.429 11 Q HA 0.660 5.000 4.340 0.000 0.000 0.247 11 Q C -1.918 174.093 176.000 0.019 0.000 0.915 11 Q CA -0.564 55.255 55.803 0.027 0.000 0.971 11 Q CB 1.644 30.395 28.738 0.023 0.000 1.468 11 Q HN 0.263 nan 8.270 nan 0.000 0.439 12 V N 0.443 120.363 119.914 0.010 0.000 3.216 12 V HA 0.814 4.934 4.120 0.000 0.000 0.302 12 V C -0.376 175.712 176.094 -0.010 0.000 1.286 12 V CA -0.718 61.584 62.300 0.003 0.000 1.048 12 V CB 2.047 33.876 31.823 0.009 0.000 1.081 12 V HN 0.994 nan 8.190 nan 0.000 0.442 13 A N 1.046 123.859 122.820 -0.012 0.000 2.553 13 A HA 0.436 4.756 4.320 0.000 0.000 0.258 13 A C 1.395 178.960 177.584 -0.033 0.000 1.069 13 A CA 0.646 52.671 52.037 -0.021 0.000 0.767 13 A CB -0.065 18.925 19.000 -0.017 0.000 0.997 13 A HN 1.795 nan 8.150 nan 0.000 0.512 14 A N 2.611 125.404 122.820 -0.045 0.000 2.259 14 A HA 0.228 4.548 4.320 0.000 0.000 0.212 14 A C 1.727 179.272 177.584 -0.066 0.000 1.178 14 A CA 1.549 53.545 52.037 -0.067 0.000 0.734 14 A CB -0.419 18.531 19.000 -0.085 0.000 0.774 14 A HN 1.292 nan 8.150 nan 0.000 0.481 15 G N -2.273 106.498 108.800 -0.048 0.000 2.743 15 G HA2 0.268 4.228 3.960 0.000 0.000 0.206 15 G HA3 0.268 4.228 3.960 0.000 0.000 0.206 15 G C 0.563 175.444 174.900 -0.032 0.000 1.115 15 G CA -0.142 44.934 45.100 -0.041 0.000 0.782 15 G HN 0.301 nan 8.290 nan 0.000 0.524 16 M N 2.374 121.959 119.600 -0.025 0.000 2.365 16 M HA 0.634 5.114 4.480 0.000 0.000 0.350 16 M C 0.721 177.013 176.300 -0.012 0.000 1.274 16 M CA -0.955 54.336 55.300 -0.015 0.000 1.252 16 M CB 0.515 33.110 32.600 -0.009 0.000 1.297 16 M HN 0.162 nan 8.290 nan 0.000 0.438 17 A N 3.457 126.270 122.820 -0.012 0.000 1.995 17 A HA 0.069 4.389 4.320 0.000 0.000 0.200 17 A C 1.653 179.247 177.584 0.017 0.000 1.566 17 A CA 0.591 52.624 52.037 -0.006 0.000 0.895 17 A CB -0.239 18.742 19.000 -0.032 0.000 1.046 17 A HN 0.608 nan 8.150 nan 0.000 0.523 18 N N 1.089 119.796 118.700 0.012 0.000 2.036 18 N HA -0.096 4.644 4.740 0.000 0.000 0.199 18 N C -1.449 174.076 175.510 0.025 0.000 1.036 18 N CA 2.066 55.128 53.050 0.021 0.000 0.870 18 N CB -1.391 37.103 38.487 0.013 0.000 1.055 18 N HN 0.318 nan 8.380 nan 0.000 0.436 19 P HA -0.019 nan 4.420 nan 0.000 0.282 19 P C 0.627 177.941 177.300 0.023 0.000 1.273 19 P CA 0.119 63.229 63.100 0.017 0.000 0.809 19 P CB 0.133 31.841 31.700 0.012 0.000 1.246 20 S N -0.951 114.760 115.700 0.018 0.000 2.441 20 S HA 0.098 4.568 4.470 0.000 0.000 0.224 20 S C -0.966 173.646 174.600 0.020 0.000 1.043 20 S CA 0.386 58.597 58.200 0.018 0.000 0.948 20 S CB -1.799 61.408 63.200 0.012 0.000 0.810 20 S HN 0.263 nan 8.310 nan 0.000 0.504 21 P HA -0.053 nan 4.420 nan 0.000 0.216 21 P C -1.509 175.805 177.300 0.023 0.000 1.153 21 P CA 1.233 64.342 63.100 0.016 0.000 0.858 21 P CB -1.090 30.617 31.700 0.012 0.000 0.789 22 P HA -0.072 nan 4.420 nan 0.000 0.239 22 P C 1.174 178.511 177.300 0.062 0.000 1.302 22 P CA 0.741 63.864 63.100 0.039 0.000 0.676 22 P CB -0.735 30.986 31.700 0.035 0.000 1.093 23 V N -3.225 116.750 119.914 0.102 0.000 4.519 23 V HA 0.445 4.565 4.120 0.000 0.000 0.264 23 V C 1.691 177.843 176.094 0.097 0.000 0.975 23 V CA 0.469 62.865 62.300 0.160 0.000 0.704 23 V CB -1.511 30.548 31.823 0.393 0.000 1.119 23 V HN 0.876 nan 8.190 nan 0.000 0.345 24 G N -0.087 108.762 108.800 0.081 0.000 2.677 24 G HA2 -0.280 3.680 3.960 0.000 0.000 0.321 24 G HA3 -0.280 3.680 3.960 0.000 0.000 0.321 24 G C -0.913 173.970 174.900 -0.028 0.000 1.181 24 G CA 0.592 45.693 45.100 0.002 0.000 0.965 24 G HN 0.802 nan 8.290 nan 0.000 0.548 25 P HA 0.229 nan 4.420 nan 0.000 0.234 25 P C 1.318 178.612 177.300 -0.011 0.000 1.162 25 P CA 2.201 65.293 63.100 -0.012 0.000 0.759 25 P CB -0.222 31.477 31.700 -0.002 0.000 0.813 26 A N 0.136 122.953 122.820 -0.006 0.000 1.941 26 A HA 0.080 4.401 4.320 0.000 0.000 0.214 26 A C 1.357 178.932 177.584 -0.016 0.000 1.368 26 A CA 0.604 52.641 52.037 -0.000 0.000 0.651 26 A CB -1.072 17.940 19.000 0.020 0.000 1.064 26 A HN 0.193 nan 8.150 nan 0.000 0.492 27 L N -0.712 120.494 121.223 -0.027 0.000 2.653 27 L HA 0.485 4.825 4.340 0.000 0.000 0.232 27 L C 1.160 177.955 176.870 -0.125 0.000 1.169 27 L CA 0.136 54.940 54.840 -0.060 0.000 0.951 27 L CB -1.249 40.781 42.059 -0.050 0.000 1.181 27 L HN 0.201 nan 8.230 nan 0.000 0.460 28 G N -1.224 107.512 108.800 -0.107 0.000 3.048 28 G HA2 -0.005 3.955 3.960 0.000 0.000 0.151 28 G HA3 -0.005 3.955 3.960 0.000 0.000 0.151 28 G C -0.065 174.780 174.900 -0.093 0.000 1.803 28 G CA -0.476 44.548 45.100 -0.126 0.000 1.047 28 G HN 0.316 nan 8.290 nan 0.000 0.513 29 Q N 0.568 120.328 119.800 -0.066 0.000 2.312 29 Q HA -0.249 4.091 4.340 0.000 0.000 0.360 29 Q C 0.944 176.917 176.000 -0.045 0.000 1.206 29 Q CA 1.687 57.462 55.803 -0.046 0.000 1.189 29 Q CB -0.571 28.148 28.738 -0.032 0.000 1.365 29 Q HN 0.874 nan 8.270 nan 0.000 0.299 30 Q N -1.301 118.468 119.800 -0.051 0.000 1.907 30 Q HA 0.127 4.467 4.340 0.000 0.000 0.149 30 Q C 0.307 176.287 176.000 -0.034 0.000 0.642 30 Q CA 0.439 56.219 55.803 -0.039 0.000 0.895 30 Q CB -0.016 28.698 28.738 -0.040 0.000 1.074 30 Q HN 0.323 nan 8.270 nan 0.000 0.284 31 G N 0.385 109.145 108.800 -0.066 0.000 4.024 31 G HA2 0.492 4.452 3.960 0.000 0.000 0.237 31 G HA3 0.492 4.452 3.960 0.000 0.000 0.237 31 G C -1.399 173.379 174.900 -0.202 0.000 3.869 31 G CA 0.245 45.325 45.100 -0.034 0.000 0.560 31 G HN 0.432 nan 8.290 nan 0.000 0.230 32 V N 1.193 120.911 119.914 -0.326 0.000 2.612 32 V HA 0.524 4.644 4.120 0.000 0.000 0.301 32 V C -1.211 174.578 176.094 -0.508 0.000 1.059 32 V CA -1.255 60.646 62.300 -0.665 0.000 0.886 32 V CB 2.041 33.473 31.823 -0.653 0.000 1.007 32 V HN 0.414 nan 8.190 nan 0.000 0.426 33 N N 4.450 122.812 118.700 -0.564 0.000 2.372 33 N HA 0.518 5.258 4.740 0.000 0.000 0.291 33 N C -0.773 174.638 175.510 -0.165 0.000 1.024 33 N CA -0.603 52.325 53.050 -0.203 0.000 0.873 33 N CB 2.381 40.910 38.487 0.069 0.000 1.206 33 N HN 0.436 nan 8.380 nan 0.000 0.486 34 I N 2.825 123.358 120.570 -0.061 0.000 2.308 34 I HA 0.218 4.388 4.170 0.000 0.000 0.293 34 I C 0.852 177.052 176.117 0.137 0.000 1.078 34 I CA 0.338 61.690 61.300 0.086 0.000 1.292 34 I CB 0.081 38.136 38.000 0.092 0.000 1.423 34 I HN 0.692 nan 8.210 nan 0.000 0.493 35 M N 4.435 124.157 119.600 0.203 0.000 1.561 35 M HA 0.032 4.512 4.480 0.000 0.000 0.298 35 M C 0.751 177.162 176.300 0.185 0.000 2.184 35 M CA -0.052 55.347 55.300 0.166 0.000 0.702 35 M CB 0.302 32.989 32.600 0.145 0.000 2.358 35 M HN 0.390 nan 8.290 nan 0.000 0.645 36 E N 1.362 121.695 120.200 0.222 0.000 2.512 36 E HA -0.086 4.264 4.350 0.000 0.000 0.195 36 E C 1.124 177.891 176.600 0.279 0.000 1.083 36 E CA 0.534 57.074 56.400 0.234 0.000 0.873 36 E CB -0.530 29.330 29.700 0.266 0.000 0.897 36 E HN 0.604 nan 8.360 nan 0.000 0.514 37 F N 1.256 121.277 119.950 0.119 0.000 2.456 37 F HA -0.004 4.523 4.527 0.000 0.000 0.298 37 F C 1.588 177.413 175.800 0.041 0.000 1.104 37 F CA 1.080 59.104 58.000 0.040 0.000 1.435 37 F CB 0.146 39.138 39.000 -0.013 0.000 1.078 37 F HN 0.222 nan 8.300 nan 0.000 0.546 38 C N -2.552 116.669 119.300 -0.132 0.000 3.911 38 C HA 0.436 4.896 4.460 0.000 0.000 0.318 38 C C 1.589 176.538 174.990 -0.070 0.000 1.643 38 C CA -0.554 58.334 59.018 -0.217 0.000 1.845 38 C CB -0.588 27.040 27.740 -0.187 0.000 2.981 38 C HN 0.262 nan 8.230 nan 0.000 0.656 39 K N 2.095 122.501 120.400 0.010 0.000 2.312 39 K HA 0.466 4.786 4.320 0.000 0.000 0.230 39 K C 2.164 178.777 176.600 0.021 0.000 1.048 39 K CA 0.949 57.247 56.287 0.019 0.000 0.938 39 K CB -0.311 32.220 32.500 0.051 0.000 1.139 39 K HN 0.169 nan 8.250 nan 0.000 0.461 40 A N 0.501 123.365 122.820 0.073 0.000 2.209 40 A HA -0.072 4.248 4.320 0.000 0.000 0.212 40 A C 1.569 179.208 177.584 0.091 0.000 1.158 40 A CA 0.932 53.018 52.037 0.082 0.000 0.742 40 A CB -0.461 18.613 19.000 0.124 0.000 0.790 40 A HN 0.404 nan 8.150 nan 0.000 0.472 41 F N -0.282 119.592 119.950 -0.127 0.000 2.746 41 F HA 0.222 4.749 4.527 0.000 0.000 0.297 41 F C 1.508 177.152 175.800 -0.261 0.000 1.113 41 F CA 0.501 58.334 58.000 -0.278 0.000 1.367 41 F CB 0.147 38.789 39.000 -0.596 0.000 1.111 41 F HN 0.230 nan 8.300 nan 0.000 0.590 42 N N 0.507 119.046 118.700 -0.269 0.000 2.422 42 N HA 0.078 4.819 4.740 0.000 0.000 0.181 42 N C 1.652 177.018 175.510 -0.240 0.000 1.080 42 N CA 0.889 53.755 53.050 -0.308 0.000 0.893 42 N CB 0.229 38.601 38.487 -0.191 0.000 0.973 42 N HN 0.333 nan 8.380 nan 0.000 0.456 43 A N 0.192 122.904 122.820 -0.180 0.000 2.072 43 A HA 0.018 4.338 4.320 0.000 0.000 0.216 43 A C 2.100 179.590 177.584 -0.158 0.000 1.156 43 A CA 0.639 52.599 52.037 -0.128 0.000 0.701 43 A CB -0.154 18.807 19.000 -0.065 0.000 0.816 43 A HN 0.036 nan 8.150 nan 0.000 0.458 44 K N -0.157 120.097 120.400 -0.243 0.000 2.228 44 K HA -0.036 4.284 4.320 0.000 0.000 0.202 44 K C 1.474 177.873 176.600 -0.336 0.000 1.051 44 K CA 1.412 57.539 56.287 -0.266 0.000 0.960 44 K CB -0.368 31.945 32.500 -0.313 0.000 0.743 44 K HN 0.367 nan 8.250 nan 0.000 0.458 45 T N 1.603 115.898 114.554 -0.431 0.000 2.995 45 T HA -0.064 4.286 4.350 0.000 0.000 0.269 45 T C 0.778 175.355 174.700 -0.204 0.000 1.091 45 T CA 1.193 63.086 62.100 -0.344 0.000 1.128 45 T CB 0.007 68.658 68.868 -0.360 0.000 0.891 45 T HN 0.246 nan 8.240 nan 0.000 0.492 46 D N 0.597 120.894 120.400 -0.172 0.000 2.271 46 D HA 0.090 4.730 4.640 0.000 0.000 0.206 46 D C 1.607 177.853 176.300 -0.091 0.000 0.967 46 D CA 0.564 54.496 54.000 -0.113 0.000 0.867 46 D CB -0.023 40.721 40.800 -0.094 0.000 0.960 46 D HN 0.201 nan 8.370 nan 0.000 0.509 47 S N 0.128 115.770 115.700 -0.098 0.000 2.679 47 S HA 0.191 4.661 4.470 0.000 0.000 0.233 47 S C 1.602 176.163 174.600 -0.066 0.000 0.951 47 S CA -0.219 57.939 58.200 -0.069 0.000 0.973 47 S CB 0.038 63.205 63.200 -0.056 0.000 0.778 47 S HN 0.419 nan 8.310 nan 0.000 0.477 48 I N -1.290 119.231 120.570 -0.082 0.000 4.193 48 I HA 0.445 4.615 4.170 0.000 0.000 0.287 48 I C -0.318 175.763 176.117 -0.060 0.000 1.175 48 I CA -0.496 60.763 61.300 -0.069 0.000 1.320 48 I CB 0.592 38.540 38.000 -0.086 0.000 1.523 48 I HN 0.115 nan 8.210 nan 0.000 0.450 49 E N 1.909 122.064 120.200 -0.074 0.000 2.354 49 E HA 0.434 4.784 4.350 0.000 0.000 0.283 49 E C -1.461 175.099 176.600 -0.066 0.000 0.938 49 E CA -0.939 55.425 56.400 -0.060 0.000 0.777 49 E CB 1.872 31.540 29.700 -0.054 0.000 1.222 49 E HN -0.029 nan 8.360 nan 0.000 0.423 50 K N 2.059 122.428 120.400 -0.052 0.000 2.682 50 K HA 0.405 4.725 4.320 0.000 0.000 0.189 50 K C -0.424 176.152 176.600 -0.041 0.000 1.062 50 K CA -0.295 55.962 56.287 -0.051 0.000 0.997 50 K CB 1.261 33.734 32.500 -0.045 0.000 1.405 50 K HN 0.860 nan 8.250 nan 0.000 0.588 51 G N 1.461 110.236 108.800 -0.042 0.000 3.813 51 G HA2 0.235 4.195 3.960 0.000 0.000 0.234 51 G HA3 0.235 4.195 3.960 0.000 0.000 0.234 51 G C -1.322 173.559 174.900 -0.032 0.000 3.831 51 G CA -0.571 44.509 45.100 -0.033 0.000 0.585 51 G HN 0.255 nan 8.290 nan 0.000 0.267 52 L N -0.734 120.466 121.223 -0.037 0.000 4.591 52 L HA 0.403 4.743 4.340 0.000 0.000 0.235 52 L C -2.595 174.250 176.870 -0.042 0.000 1.046 52 L CA -0.568 54.252 54.840 -0.033 0.000 0.972 52 L CB 0.874 42.917 42.059 -0.027 0.000 1.594 52 L HN 0.044 nan 8.230 nan 0.000 0.384 53 P HA 0.328 nan 4.420 nan 0.000 0.265 53 P C -0.952 176.319 177.300 -0.047 0.000 1.187 53 P CA 0.336 63.411 63.100 -0.042 0.000 0.766 53 P CB 0.258 31.942 31.700 -0.027 0.000 0.820 54 I N 5.172 125.701 120.570 -0.068 0.000 2.378 54 I HA 0.334 4.504 4.170 0.000 0.000 0.291 54 I C -1.717 174.377 176.117 -0.038 0.000 0.992 54 I CA -2.359 58.897 61.300 -0.073 0.000 1.154 54 I CB 0.905 38.817 38.000 -0.147 0.000 1.315 54 I HN 0.296 nan 8.210 nan 0.000 0.448 55 P HA 0.121 nan 4.420 nan 0.000 0.272 55 P C -0.836 176.538 177.300 0.123 0.000 1.248 55 P CA -0.175 62.958 63.100 0.056 0.000 0.799 55 P CB 1.141 32.882 31.700 0.068 0.000 0.997 56 V N -0.422 119.572 119.914 0.135 0.000 2.971 56 V HA 0.475 4.595 4.120 0.000 0.000 0.309 56 V C -0.409 175.761 176.094 0.127 0.000 1.130 56 V CA -0.605 61.788 62.300 0.155 0.000 0.964 56 V CB 2.311 34.162 31.823 0.047 0.000 1.029 56 V HN 0.356 nan 8.190 nan 0.000 0.427 57 V N 5.373 125.339 119.914 0.087 0.000 3.139 57 V HA 0.764 4.884 4.120 0.000 0.000 0.310 57 V C -0.578 175.633 176.094 0.194 0.000 1.260 57 V CA -0.895 61.476 62.300 0.118 0.000 1.064 57 V CB 2.138 34.003 31.823 0.069 0.000 1.160 57 V HN 0.843 nan 8.190 nan 0.000 0.470 58 I N 0.052 120.593 120.570 -0.048 0.000 2.626 58 I HA 0.207 4.377 4.170 0.000 0.000 0.296 58 I C -1.535 174.465 176.117 -0.195 0.000 1.759 58 I CA 0.067 61.267 61.300 -0.168 0.000 1.081 58 I CB 2.046 39.855 38.000 -0.319 0.000 1.615 58 I HN 0.740 nan 8.210 nan 0.000 0.490 59 T N 5.008 119.461 114.554 -0.167 0.000 2.991 59 T HA 0.369 4.719 4.350 0.000 0.000 0.303 59 T C -0.429 173.952 174.700 -0.532 0.000 1.015 59 T CA -0.499 61.447 62.100 -0.256 0.000 1.007 59 T CB 2.393 71.064 68.868 -0.329 0.000 1.034 59 T HN 0.189 nan 8.240 nan 0.000 0.446 60 V N 4.612 124.395 119.914 -0.218 0.000 2.540 60 V HA 0.139 4.259 4.120 0.000 0.000 0.297 60 V C -0.270 175.512 176.094 -0.520 0.000 1.024 60 V CA 0.777 62.884 62.300 -0.323 0.000 1.105 60 V CB -0.501 31.297 31.823 -0.041 0.000 0.938 60 V HN 0.799 nan 8.190 nan 0.000 0.482 61 Y N 3.121 123.262 120.300 -0.264 0.000 2.502 61 Y HA 0.638 5.188 4.550 0.000 0.000 0.106 61 Y C 1.465 177.260 175.900 -0.175 0.000 0.968 61 Y CA 0.308 58.296 58.100 -0.187 0.000 1.766 61 Y CB -0.713 37.624 38.460 -0.205 0.000 1.112 61 Y HN 0.534 nan 8.280 nan 0.000 0.272 62 A N 0.176 123.013 122.820 0.029 0.000 3.470 62 A HA 0.139 4.459 4.320 0.000 0.000 0.174 62 A C -0.459 177.073 177.584 -0.086 0.000 1.652 62 A CA 0.950 52.966 52.037 -0.036 0.000 0.777 62 A CB -0.807 18.169 19.000 -0.040 0.000 1.128 62 A HN 0.519 nan 8.150 nan 0.000 0.452 63 D N 0.342 120.688 120.400 -0.090 0.000 2.446 63 D HA 0.485 5.125 4.640 0.000 0.000 0.251 63 D C -1.061 175.174 176.300 -0.108 0.000 1.137 63 D CA -0.070 53.878 54.000 -0.088 0.000 0.890 63 D CB 0.665 41.437 40.800 -0.047 0.000 1.071 63 D HN 0.400 nan 8.370 nan 0.000 0.528 64 R N 0.325 120.719 120.500 -0.177 0.000 3.022 64 R HA -0.120 4.220 4.340 0.000 0.000 0.268 64 R C -0.743 175.430 176.300 -0.212 0.000 0.964 64 R CA 0.272 56.283 56.100 -0.149 0.000 0.653 64 R CB -1.877 28.413 30.300 -0.018 0.000 1.382 64 R HN 0.299 nan 8.270 nan 0.000 0.428 65 S N 1.395 116.774 115.700 -0.535 0.000 2.599 65 S HA 0.642 5.112 4.470 0.000 0.000 0.269 65 S C -1.308 172.934 174.600 -0.598 0.000 1.135 65 S CA -0.794 57.196 58.200 -0.349 0.000 1.027 65 S CB 0.679 63.799 63.200 -0.134 0.000 1.129 65 S HN 0.273 nan 8.310 nan 0.000 0.458 66 F N 2.415 122.297 119.950 -0.114 0.000 2.518 66 F HA 0.500 5.027 4.527 0.000 0.000 0.323 66 F C 0.666 176.109 175.800 -0.595 0.000 1.129 66 F CA -0.616 57.178 58.000 -0.344 0.000 0.920 66 F CB 2.403 41.170 39.000 -0.389 0.000 1.160 66 F HN 0.304 nan 8.300 nan 0.000 0.440 67 T N 3.787 118.257 114.554 -0.140 0.000 2.867 67 T HA 0.620 4.970 4.350 0.000 0.000 0.282 67 T C -0.456 173.928 174.700 -0.527 0.000 1.000 67 T CA -0.330 61.558 62.100 -0.353 0.000 1.042 67 T CB 0.686 69.576 68.868 0.036 0.000 0.973 67 T HN 0.227 nan 8.240 nan 0.000 0.465 68 F N 0.693 120.641 119.950 -0.003 0.000 2.535 68 F HA 0.780 5.307 4.527 0.000 0.000 0.367 68 F C 0.453 176.259 175.800 0.011 0.000 1.096 68 F CA -1.237 56.712 58.000 -0.086 0.000 1.088 68 F CB 0.836 39.674 39.000 -0.271 0.000 1.387 68 F HN 0.265 nan 8.300 nan 0.000 0.494 69 V N 0.799 120.863 119.914 0.251 0.000 3.767 69 V HA 0.187 4.307 4.120 0.000 0.000 0.303 69 V C -0.903 175.292 176.094 0.168 0.000 0.949 69 V CA -0.171 62.235 62.300 0.175 0.000 1.396 69 V CB 0.126 32.005 31.823 0.094 0.000 0.768 69 V HN 0.811 nan 8.190 nan 0.000 0.486 70 T N 5.996 120.681 114.554 0.217 0.000 2.888 70 T HA 0.295 4.645 4.350 0.000 0.000 0.301 70 T C 0.529 175.285 174.700 0.094 0.000 1.001 70 T CA 0.542 62.739 62.100 0.162 0.000 1.147 70 T CB 0.972 69.930 68.868 0.150 0.000 0.931 70 T HN 0.905 nan 8.240 nan 0.000 0.541 71 K N 1.727 122.170 120.400 0.072 0.000 3.705 71 K HA 0.571 4.891 4.320 0.000 0.000 0.259 71 K C 0.181 176.800 176.600 0.032 0.000 0.995 71 K CA -0.758 55.559 56.287 0.050 0.000 1.722 71 K CB 0.212 32.743 32.500 0.052 0.000 3.149 71 K HN 0.415 nan 8.250 nan 0.000 0.897 72 T N 2.565 117.135 114.554 0.028 0.000 2.792 72 T HA 0.383 4.733 4.350 0.000 0.000 0.280 72 T C -2.590 172.120 174.700 0.018 0.000 0.990 72 T CA -2.235 59.875 62.100 0.016 0.000 0.960 72 T CB 1.086 69.962 68.868 0.013 0.000 0.939 72 T HN 0.357 nan 8.240 nan 0.000 0.439 73 P HA 0.241 nan 4.420 nan 0.000 0.269 73 P C -2.693 174.614 177.300 0.011 0.000 1.217 73 P CA -1.188 61.919 63.100 0.011 0.000 0.783 73 P CB -0.732 30.968 31.700 0.001 0.000 0.898 74 P HA -0.025 nan 4.420 nan 0.000 0.260 74 P C 0.424 177.729 177.300 0.008 0.000 1.172 74 P CA 0.528 63.635 63.100 0.012 0.000 0.760 74 P CB -0.004 31.704 31.700 0.013 0.000 0.773 75 A N 3.712 126.537 122.820 0.008 0.000 2.251 75 A HA 0.259 4.579 4.320 0.000 0.000 0.209 75 A C 1.782 179.369 177.584 0.005 0.000 1.187 75 A CA 1.022 53.063 52.037 0.006 0.000 0.823 75 A CB -0.594 18.409 19.000 0.006 0.000 0.846 75 A HN 0.516 nan 8.150 nan 0.000 0.486 76 A N -0.342 122.482 122.820 0.007 0.000 2.095 76 A HA 0.245 4.565 4.320 0.000 0.000 0.212 76 A C 1.709 179.296 177.584 0.005 0.000 1.162 76 A CA 1.226 53.267 52.037 0.006 0.000 0.753 76 A CB -0.349 18.656 19.000 0.008 0.000 0.840 76 A HN 1.055 nan 8.150 nan 0.000 0.468 77 V N -3.115 116.802 119.914 0.005 0.000 3.542 77 V HA 0.317 4.437 4.120 0.000 0.000 0.296 77 V C 1.442 177.537 176.094 0.002 0.000 1.364 77 V CA 0.395 62.697 62.300 0.004 0.000 1.118 77 V CB -0.471 31.355 31.823 0.005 0.000 0.972 77 V HN 0.349 nan 8.190 nan 0.000 0.430 78 L N -0.396 120.828 121.223 0.001 0.000 2.249 78 L HA 0.239 4.579 4.340 0.000 0.000 0.207 78 L C 2.048 178.917 176.870 -0.001 0.000 1.090 78 L CA 0.856 55.696 54.840 -0.001 0.000 0.802 78 L CB -0.080 41.978 42.059 -0.001 0.000 0.947 78 L HN 0.287 nan 8.230 nan 0.000 0.453 79 L N 0.338 121.561 121.223 0.000 0.000 2.737 79 L HA -0.082 4.258 4.340 0.000 0.000 0.246 79 L C 1.443 178.313 176.870 -0.000 0.000 1.153 79 L CA 0.444 55.284 54.840 -0.000 0.000 0.920 79 L CB -0.463 41.596 42.059 0.001 0.000 1.090 79 L HN 0.217 nan 8.230 nan 0.000 0.430 80 K N 1.208 121.608 120.400 -0.001 0.000 2.551 80 K HA -0.044 4.276 4.320 0.000 0.000 0.192 80 K C 0.779 177.378 176.600 -0.002 0.000 1.027 80 K CA 0.447 56.733 56.287 -0.001 0.000 1.059 80 K CB 0.062 32.561 32.500 -0.001 0.000 0.831 80 K HN 0.403 nan 8.250 nan 0.000 0.508 81 K N -1.678 118.720 120.400 -0.002 0.000 2.895 81 K HA 0.302 4.622 4.320 0.000 0.000 0.200 81 K C 0.240 176.838 176.600 -0.003 0.000 1.133 81 K CA -0.182 56.104 56.287 -0.003 0.000 1.060 81 K CB 1.109 33.607 32.500 -0.004 0.000 0.735 81 K HN -0.059 nan 8.250 nan 0.000 0.451 82 A N 0.542 123.360 122.820 -0.002 0.000 2.535 82 A HA 0.714 5.034 4.320 0.000 0.000 0.273 82 A C 1.131 178.714 177.584 -0.002 0.000 1.267 82 A CA 0.433 52.469 52.037 -0.002 0.000 0.940 82 A CB 0.199 19.198 19.000 -0.001 0.000 1.101 82 A HN 0.483 nan 8.150 nan 0.000 0.521 83 A N -2.862 119.957 122.820 -0.002 0.000 1.459 83 A HA 0.494 4.814 4.320 0.000 0.000 0.204 83 A C 1.266 178.849 177.584 -0.002 0.000 1.955 83 A CA 0.924 52.960 52.037 -0.001 0.000 1.576 83 A CB -0.463 18.536 19.000 -0.001 0.000 1.510 83 A HN 1.663 nan 8.150 nan 0.000 0.301 84 G N 0.077 108.876 108.800 -0.002 0.000 3.732 84 G HA2 0.178 4.138 3.960 0.000 0.000 0.220 84 G HA3 0.178 4.138 3.960 0.000 0.000 0.220 84 G C 0.227 175.126 174.900 -0.001 0.000 0.903 84 G CA -0.001 45.098 45.100 -0.002 0.000 0.896 84 G HN 1.328 nan 8.290 nan 0.000 0.685 85 I N -0.468 120.101 120.570 -0.001 0.000 2.618 85 I HA 0.420 4.590 4.170 0.000 0.000 0.284 85 I C 0.635 176.751 176.117 -0.001 0.000 1.146 85 I CA -0.187 61.112 61.300 -0.001 0.000 1.425 85 I CB 0.968 38.968 38.000 -0.000 0.000 1.383 85 I HN -0.024 nan 8.210 nan 0.000 0.562 86 K N 5.768 126.167 120.400 -0.001 0.000 2.449 86 K HA 0.200 4.520 4.320 0.000 0.000 0.237 86 K C -0.198 176.402 176.600 -0.001 0.000 1.265 86 K CA 0.195 56.482 56.287 -0.001 0.000 1.193 86 K CB -0.283 32.216 32.500 -0.001 0.000 1.515 86 K HN 1.012 nan 8.250 nan 0.000 0.259 87 S N -0.667 115.033 115.700 -0.001 0.000 3.795 87 S HA -0.174 4.296 4.470 0.000 0.000 0.634 87 S C 0.484 175.084 174.600 0.001 0.000 2.115 87 S CA 0.022 58.222 58.200 0.000 0.000 2.496 87 S CB -1.341 61.859 63.200 0.000 0.000 0.325 87 S HN 0.829 nan 8.310 nan 0.000 1.601 88 G N 0.784 109.585 108.800 0.002 0.000 2.614 88 G HA2 0.404 4.364 3.960 0.000 0.000 0.239 88 G HA3 0.404 4.364 3.960 0.000 0.000 0.239 88 G C 0.947 175.848 174.900 0.002 0.000 1.240 88 G CA 0.439 45.540 45.100 0.002 0.000 0.842 88 G HN 1.450 nan 8.290 nan 0.000 0.584 89 S N -0.223 115.478 115.700 0.002 0.000 2.517 89 S HA 0.327 4.797 4.470 0.000 0.000 0.214 89 S C 2.001 176.602 174.600 0.002 0.000 0.991 89 S CA 0.835 59.036 58.200 0.002 0.000 0.906 89 S CB 0.189 63.390 63.200 0.001 0.000 0.789 89 S HN 2.197 nan 8.310 nan 0.000 0.513 90 G N 2.248 111.049 108.800 0.002 0.000 3.078 90 G HA2 -0.330 3.630 3.960 0.000 0.000 0.227 90 G HA3 -0.330 3.630 3.960 0.000 0.000 0.227 90 G C 0.041 174.942 174.900 0.002 0.000 1.306 90 G CA 0.349 45.450 45.100 0.002 0.000 0.841 90 G HN 0.578 nan 8.290 nan 0.000 0.530 91 K N 2.398 122.799 120.400 0.002 0.000 2.310 91 K HA 0.413 4.733 4.320 0.000 0.000 0.290 91 K C -2.525 174.077 176.600 0.002 0.000 1.077 91 K CA -1.423 54.865 56.287 0.002 0.000 0.922 91 K CB 1.322 33.823 32.500 0.002 0.000 1.057 91 K HN 0.108 nan 8.250 nan 0.000 0.479 92 P HA -0.011 nan 4.420 nan 0.000 0.244 92 P C -0.390 176.911 177.300 0.002 0.000 1.723 92 P CA 0.382 63.483 63.100 0.003 0.000 1.110 92 P CB -0.278 31.424 31.700 0.003 0.000 1.972 93 N N 0.556 119.257 118.700 0.002 0.000 2.979 93 N HA -0.182 4.558 4.740 0.000 0.000 0.234 93 N C 0.966 176.477 175.510 0.002 0.000 0.938 93 N CA 0.278 53.330 53.050 0.002 0.000 0.961 93 N CB -0.535 37.953 38.487 0.002 0.000 1.089 93 N HN 0.199 nan 8.380 nan 0.000 0.576 94 K N 0.230 120.631 120.400 0.002 0.000 2.097 94 K HA -0.110 4.210 4.320 0.000 0.000 0.206 94 K C 0.911 177.511 176.600 0.001 0.000 1.049 94 K CA 1.542 57.830 56.287 0.002 0.000 0.933 94 K CB -0.061 32.440 32.500 0.002 0.000 0.717 94 K HN 0.304 nan 8.250 nan 0.000 0.442 95 D N -0.635 119.766 120.400 0.001 0.000 2.509 95 D HA 0.122 4.762 4.640 0.000 0.000 0.275 95 D C -0.222 176.079 176.300 0.001 0.000 1.189 95 D CA -0.213 53.788 54.000 0.001 0.000 1.098 95 D CB 0.765 41.566 40.800 0.001 0.000 1.177 95 D HN -0.324 nan 8.370 nan 0.000 0.599 96 K N -0.402 119.999 120.400 0.001 0.000 2.826 96 K HA 0.317 4.637 4.320 0.000 0.000 0.206 96 K C 0.434 177.034 176.600 0.001 0.000 1.116 96 K CA 0.002 56.290 56.287 0.001 0.000 1.045 96 K CB 0.150 32.650 32.500 0.001 0.000 0.758 96 K HN 0.164 nan 8.250 nan 0.000 0.465 97 V N 0.085 120.000 119.914 0.001 0.000 2.546 97 V HA -0.166 3.954 4.120 0.000 0.000 0.254 97 V C 1.323 177.418 176.094 0.001 0.000 1.076 97 V CA 1.742 64.043 62.300 0.001 0.000 1.087 97 V CB -0.832 30.992 31.823 0.001 0.000 0.674 97 V HN 0.525 nan 8.190 nan 0.000 0.470 98 G N 1.319 110.120 108.800 0.001 0.000 2.299 98 G HA2 0.278 4.238 3.960 0.000 0.000 0.256 98 G HA3 0.278 4.238 3.960 0.000 0.000 0.256 98 G C -0.049 174.852 174.900 0.001 0.000 1.259 98 G CA -0.013 45.088 45.100 0.001 0.000 0.943 98 G HN 0.229 nan 8.290 nan 0.000 0.479 99 K N 3.393 123.793 120.400 0.000 0.000 2.764 99 K HA 0.239 4.559 4.320 0.000 0.000 0.239 99 K C -0.878 175.722 176.600 0.000 0.000 1.048 99 K CA -0.500 55.787 56.287 0.000 0.000 1.057 99 K CB 1.418 33.918 32.500 -0.000 0.000 1.251 99 K HN 0.300 nan 8.250 nan 0.000 0.524 100 I N 1.810 122.380 120.570 0.000 0.000 2.433 100 I HA 0.247 4.417 4.170 0.000 0.000 0.292 100 I C 0.927 177.044 176.117 0.000 0.000 1.001 100 I CA -0.779 60.521 61.300 0.000 0.000 1.119 100 I CB 1.692 39.692 38.000 0.001 0.000 1.289 100 I HN 0.378 nan 8.210 nan 0.000 0.438 101 S N 5.097 120.797 115.700 -0.000 0.000 2.549 101 S HA 0.175 4.645 4.470 0.000 0.000 0.279 101 S C 0.980 175.580 174.600 -0.000 0.000 1.321 101 S CA -0.424 57.776 58.200 -0.000 0.000 1.054 101 S CB 1.297 64.497 63.200 -0.001 0.000 0.899 101 S HN 0.614 nan 8.310 nan 0.000 0.497 102 R N 2.378 122.879 120.500 0.000 0.000 2.303 102 R HA 0.016 4.356 4.340 0.000 0.000 0.225 102 R C 1.924 178.224 176.300 0.000 0.000 1.114 102 R CA 1.323 57.423 56.100 0.000 0.000 1.007 102 R CB -1.201 29.099 30.300 0.000 0.000 0.861 102 R HN 0.875 nan 8.270 nan 0.000 0.471 103 A N -0.665 122.155 122.820 -0.000 0.000 2.119 103 A HA -0.029 4.291 4.320 0.000 0.000 0.216 103 A C 1.528 179.111 177.584 -0.001 0.000 1.152 103 A CA 0.786 52.822 52.037 -0.001 0.000 0.708 103 A CB -0.013 18.986 19.000 -0.001 0.000 0.805 103 A HN 0.424 nan 8.150 nan 0.000 0.460 104 Q N -1.411 118.389 119.800 -0.000 0.000 2.217 104 Q HA 0.331 4.671 4.340 0.000 0.000 0.217 104 Q C 1.103 177.103 176.000 0.000 0.000 0.844 104 Q CA -0.120 55.683 55.803 -0.000 0.000 0.957 104 Q CB 0.453 29.191 28.738 -0.001 0.000 1.127 104 Q HN 0.619 nan 8.270 nan 0.000 0.503 105 L N 0.412 121.635 121.223 0.001 0.000 2.592 105 L HA 0.041 4.381 4.340 0.000 0.000 0.227 105 L C 1.455 178.326 176.870 0.002 0.000 1.127 105 L CA 0.548 55.389 54.840 0.001 0.000 0.884 105 L CB 0.561 42.621 42.059 0.002 0.000 1.065 105 L HN 0.075 nan 8.230 nan 0.000 0.457 106 Q N -1.278 118.523 119.800 0.001 0.000 2.179 106 Q HA -0.019 4.321 4.340 0.000 0.000 0.244 106 Q C 1.538 177.538 176.000 0.001 0.000 0.808 106 Q CA 0.333 56.137 55.803 0.001 0.000 0.955 106 Q CB 0.467 29.205 28.738 0.001 0.000 1.141 106 Q HN 0.362 nan 8.270 nan 0.000 0.485 107 E N 0.744 120.944 120.200 0.000 0.000 2.015 107 E HA -0.099 4.251 4.350 0.000 0.000 0.191 107 E C 1.304 177.904 176.600 -0.000 0.000 0.991 107 E CA 1.949 58.349 56.400 -0.001 0.000 0.802 107 E CB -0.068 29.631 29.700 -0.001 0.000 0.759 107 E HN 0.607 nan 8.360 nan 0.000 0.447 108 I N -2.316 118.255 120.570 0.001 0.000 3.806 108 I HA 0.379 4.549 4.170 0.000 0.000 0.321 108 I C 0.687 176.806 176.117 0.003 0.000 1.315 108 I CA 0.275 61.576 61.300 0.001 0.000 1.148 108 I CB 0.344 38.345 38.000 0.002 0.000 1.028 108 I HN 0.043 nan 8.210 nan 0.000 0.415 109 A N 1.193 124.014 122.820 0.003 0.000 2.855 109 A HA 0.370 4.690 4.320 0.000 0.000 0.301 109 A C 0.862 178.448 177.584 0.003 0.000 1.076 109 A CA -0.270 51.769 52.037 0.004 0.000 1.004 109 A CB 0.093 19.095 19.000 0.003 0.000 1.152 109 A HN 0.546 nan 8.150 nan 0.000 0.531 110 Q N -1.821 117.981 119.800 0.003 0.000 1.907 110 Q HA 0.058 4.399 4.340 0.000 0.000 0.195 110 Q C 0.644 176.645 176.000 0.003 0.000 0.742 110 Q CA 0.936 56.740 55.803 0.003 0.000 0.877 110 Q CB 0.753 29.492 28.738 0.001 0.000 1.216 110 Q HN 0.424 nan 8.270 nan 0.000 0.417 111 T N -0.244 114.311 114.554 0.003 0.000 3.056 111 T HA 0.202 4.552 4.350 0.000 0.000 0.243 111 T C 0.390 175.093 174.700 0.006 0.000 0.995 111 T CA 0.035 62.137 62.100 0.003 0.000 1.091 111 T CB 0.269 69.138 68.868 0.001 0.000 0.990 111 T HN -0.041 nan 8.240 nan 0.000 0.464 112 K N 2.436 122.840 120.400 0.007 0.000 2.715 112 K HA 0.485 4.805 4.320 0.000 0.000 0.248 112 K C -0.145 176.460 176.600 0.010 0.000 1.276 112 K CA -0.232 56.060 56.287 0.009 0.000 1.209 112 K CB -0.033 32.472 32.500 0.010 0.000 1.509 112 K HN 0.240 nan 8.250 nan 0.000 0.261 113 A N 0.561 123.387 122.820 0.009 0.000 3.214 113 A HA 0.510 4.830 4.320 0.000 0.000 0.203 113 A C 0.287 177.877 177.584 0.009 0.000 0.960 113 A CA -0.147 51.895 52.037 0.009 0.000 1.113 113 A CB 0.437 19.441 19.000 0.007 0.000 1.280 113 A HN 0.400 nan 8.150 nan 0.000 0.573 114 A N -0.045 122.781 122.820 0.011 0.000 1.704 114 A HA 0.328 4.648 4.320 0.000 0.000 0.205 114 A C 1.175 178.768 177.584 0.015 0.000 1.837 114 A CA 1.035 53.079 52.037 0.012 0.000 1.364 114 A CB 0.108 19.114 19.000 0.010 0.000 1.377 114 A HN 0.427 nan 8.150 nan 0.000 0.390 115 D N -0.109 120.302 120.400 0.017 0.000 2.350 115 D HA 0.168 4.808 4.640 0.000 0.000 0.213 115 D C 1.046 177.359 176.300 0.022 0.000 1.031 115 D CA 0.190 54.203 54.000 0.021 0.000 0.861 115 D CB -0.121 40.694 40.800 0.025 0.000 0.926 115 D HN 0.469 nan 8.370 nan 0.000 0.520 116 M N -0.041 119.571 119.600 0.019 0.000 2.151 116 M HA 0.244 4.724 4.480 0.000 0.000 0.198 116 M C -0.127 176.183 176.300 0.017 0.000 1.058 116 M CA 0.043 55.354 55.300 0.019 0.000 1.503 116 M CB 0.605 33.215 32.600 0.017 0.000 1.077 116 M HN -0.323 nan 8.290 nan 0.000 0.755 117 T N 0.336 114.899 114.554 0.016 0.000 3.317 117 T HA 0.407 4.757 4.350 0.000 0.000 0.361 117 T C 0.227 174.934 174.700 0.012 0.000 1.499 117 T CA -0.497 61.611 62.100 0.014 0.000 1.529 117 T CB 0.514 69.391 68.868 0.014 0.000 0.997 117 T HN 0.843 nan 8.240 nan 0.000 0.624 118 G N 0.440 109.246 108.800 0.011 0.000 2.884 118 G HA2 0.516 4.476 3.960 0.000 0.000 0.198 118 G HA3 0.516 4.476 3.960 0.000 0.000 0.198 118 G C 0.989 175.894 174.900 0.008 0.000 1.083 118 G CA 0.524 45.630 45.100 0.009 0.000 0.740 118 G HN 0.891 nan 8.290 nan 0.000 0.690 119 A N 0.332 123.156 122.820 0.008 0.000 4.284 119 A HA -0.226 4.094 4.320 0.000 0.000 0.318 119 A C 0.573 178.160 177.584 0.006 0.000 1.954 119 A CA 1.477 53.519 52.037 0.007 0.000 0.810 119 A CB -1.941 17.063 19.000 0.007 0.000 1.361 119 A HN 0.393 nan 8.150 nan 0.000 0.492 120 D N 0.063 120.466 120.400 0.006 0.000 2.384 120 D HA 0.470 5.110 4.640 0.000 0.000 0.244 120 D C 1.070 177.373 176.300 0.005 0.000 1.251 120 D CA 0.332 54.335 54.000 0.005 0.000 0.961 120 D CB 0.045 40.848 40.800 0.005 0.000 1.116 120 D HN 0.507 nan 8.370 nan 0.000 0.484 121 I N 0.588 121.160 120.570 0.004 0.000 3.684 121 I HA -0.052 4.118 4.170 0.000 0.000 0.308 121 I C 0.858 176.977 176.117 0.004 0.000 1.263 121 I CA 0.507 61.810 61.300 0.004 0.000 1.174 121 I CB -0.252 37.751 38.000 0.004 0.000 1.021 121 I HN 0.137 nan 8.210 nan 0.000 0.451 122 E N 1.045 121.248 120.200 0.005 0.000 2.453 122 E HA 0.216 4.566 4.350 0.000 0.000 0.211 122 E C 1.750 178.353 176.600 0.005 0.000 0.897 122 E CA 0.254 56.657 56.400 0.004 0.000 1.063 122 E CB 0.416 30.119 29.700 0.004 0.000 1.080 122 E HN 0.333 nan 8.360 nan 0.000 0.512 123 A N -0.193 122.630 122.820 0.006 0.000 2.387 123 A HA 0.299 4.619 4.320 0.000 0.000 0.234 123 A C 1.398 178.986 177.584 0.007 0.000 1.253 123 A CA 0.129 52.170 52.037 0.007 0.000 0.894 123 A CB -0.123 18.881 19.000 0.007 0.000 0.963 123 A HN 0.106 nan 8.150 nan 0.000 0.508 124 M N -1.393 118.211 119.600 0.007 0.000 3.101 124 M HA 0.026 4.506 4.480 0.000 0.000 0.236 124 M C 2.419 178.723 176.300 0.007 0.000 1.538 124 M CA 1.514 56.819 55.300 0.007 0.000 1.309 124 M CB -0.307 32.297 32.600 0.007 0.000 1.141 124 M HN 0.437 nan 8.290 nan 0.000 0.579 125 T N -0.246 114.311 114.554 0.006 0.000 2.643 125 T HA -0.085 4.265 4.350 0.000 0.000 0.264 125 T C 1.859 176.562 174.700 0.005 0.000 1.045 125 T CA 1.110 63.213 62.100 0.005 0.000 1.155 125 T CB -0.676 68.194 68.868 0.004 0.000 0.863 125 T HN 0.253 nan 8.240 nan 0.000 0.420 126 R N 1.289 121.792 120.500 0.005 0.000 2.200 126 R HA -0.006 4.334 4.340 0.000 0.000 0.234 126 R C 2.867 179.171 176.300 0.006 0.000 1.127 126 R CA 1.292 57.395 56.100 0.005 0.000 0.989 126 R CB -0.598 29.705 30.300 0.005 0.000 0.869 126 R HN 0.416 nan 8.270 nan 0.000 0.459 127 S N 0.680 116.384 115.700 0.007 0.000 2.419 127 S HA -0.060 4.410 4.470 0.000 0.000 0.235 127 S C 1.726 176.331 174.600 0.008 0.000 1.019 127 S CA 0.853 59.058 58.200 0.008 0.000 0.982 127 S CB -0.009 63.196 63.200 0.009 0.000 0.789 127 S HN 0.220 nan 8.310 nan 0.000 0.490 128 I N 1.084 121.659 120.570 0.007 0.000 3.228 128 I HA 0.106 4.276 4.170 0.000 0.000 0.279 128 I C 1.961 178.081 176.117 0.005 0.000 1.221 128 I CA 0.454 61.758 61.300 0.006 0.000 1.458 128 I CB -1.307 36.696 38.000 0.006 0.000 1.105 128 I HN 0.289 nan 8.210 nan 0.000 0.445 129 E N 1.413 121.616 120.200 0.005 0.000 2.204 129 E HA -0.096 4.254 4.350 0.000 0.000 0.194 129 E C 2.255 178.858 176.600 0.005 0.000 0.989 129 E CA 1.071 57.474 56.400 0.004 0.000 0.824 129 E CB -0.088 29.614 29.700 0.004 0.000 0.756 129 E HN 0.549 nan 8.360 nan 0.000 0.477 130 G N 1.153 109.956 108.800 0.005 0.000 2.464 130 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 130 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 130 G C 1.718 176.622 174.900 0.006 0.000 1.138 130 G CA 1.156 46.259 45.100 0.006 0.000 0.793 130 G HN 0.340 nan 8.290 nan 0.000 0.539 131 T N -1.994 112.564 114.554 0.007 0.000 3.160 131 T HA 0.507 4.857 4.350 0.000 0.000 0.257 131 T C 2.007 176.710 174.700 0.006 0.000 1.147 131 T CA 1.159 63.263 62.100 0.007 0.000 1.064 131 T CB 0.358 69.231 68.868 0.008 0.000 0.949 131 T HN 0.230 nan 8.240 nan 0.000 0.526 132 A N 1.902 124.725 122.820 0.005 0.000 1.963 132 A HA 0.356 4.676 4.320 0.000 0.000 0.207 132 A C 2.236 179.822 177.584 0.004 0.000 1.243 132 A CA -0.191 51.848 52.037 0.004 0.000 0.728 132 A CB -0.090 18.913 19.000 0.004 0.000 0.895 132 A HN 0.405 nan 8.150 nan 0.000 0.467 133 R N 0.572 121.074 120.500 0.004 0.000 2.340 133 R HA 0.140 4.480 4.340 0.000 0.000 0.215 133 R C 1.222 177.524 176.300 0.004 0.000 1.017 133 R CA 0.526 56.628 56.100 0.004 0.000 1.111 133 R CB -0.087 30.215 30.300 0.004 0.000 1.049 133 R HN 0.480 nan 8.270 nan 0.000 0.490 134 S N 1.268 116.970 115.700 0.005 0.000 2.324 134 S HA -0.065 4.405 4.470 0.000 0.000 0.210 134 S C 1.956 176.559 174.600 0.004 0.000 1.027 134 S CA 0.726 58.928 58.200 0.005 0.000 0.945 134 S CB -0.029 63.175 63.200 0.006 0.000 0.908 134 S HN 0.395 nan 8.310 nan 0.000 0.496 135 M N 0.921 120.523 119.600 0.004 0.000 2.374 135 M HA 0.187 4.667 4.480 0.000 0.000 0.264 135 M C 0.813 177.115 176.300 0.003 0.000 1.067 135 M CA 1.628 56.930 55.300 0.004 0.000 1.103 135 M CB -0.626 31.976 32.600 0.004 0.000 1.402 135 M HN 0.364 nan 8.290 nan 0.000 0.444 136 G N 2.071 110.873 108.800 0.003 0.000 2.766 136 G HA2 0.098 4.058 3.960 0.000 0.000 0.208 136 G HA3 0.098 4.058 3.960 0.000 0.000 0.208 136 G C -0.964 173.938 174.900 0.002 0.000 0.991 136 G CA -0.552 44.550 45.100 0.003 0.000 1.212 136 G HN 0.410 nan 8.290 nan 0.000 0.617 137 L N -0.352 120.872 121.223 0.002 0.000 2.216 137 L HA 0.940 5.280 4.340 0.000 0.000 0.260 137 L C 1.088 177.959 176.870 0.002 0.000 1.036 137 L CA -1.067 53.774 54.840 0.002 0.000 0.914 137 L CB 1.763 43.824 42.059 0.002 0.000 1.501 137 L HN 0.631 nan 8.230 nan 0.000 0.485 138 V N -2.183 117.732 119.914 0.002 0.000 3.554 138 V HA 0.822 4.942 4.120 0.000 0.000 0.309 138 V C -0.704 175.391 176.094 0.002 0.000 1.435 138 V CA -0.234 62.067 62.300 0.002 0.000 0.978 138 V CB 1.532 33.356 31.823 0.001 0.000 1.144 138 V HN 0.600 nan 8.190 nan 0.000 0.479 139 V N -2.884 117.031 119.914 0.002 0.000 3.112 139 V HA 1.023 5.143 4.120 0.000 0.000 0.310 139 V C -0.969 175.126 176.094 0.001 0.000 1.364 139 V CA -0.342 61.959 62.300 0.002 0.000 1.058 139 V CB 1.665 33.489 31.823 0.002 0.000 1.079 139 V HN 1.451 nan 8.190 nan 0.000 0.463 140 E N 0.308 120.509 120.200 0.001 0.000 2.529 140 E HA 0.241 4.591 4.350 0.000 0.000 0.334 140 E C -0.898 175.703 176.600 0.001 0.000 1.071 140 E CA -0.223 56.178 56.400 0.001 0.000 0.656 140 E CB -0.059 29.641 29.700 0.001 0.000 1.364 140 E HN 0.867 nan 8.360 nan 0.000 0.398 141 D N 0.000 120.401 120.400 0.001 0.000 6.856 141 D HA 0.000 4.640 4.640 0.000 0.000 0.175 141 D CA 0.000 54.001 54.000 0.001 0.000 0.868 141 D CB 0.000 40.801 40.800 0.001 0.000 0.688 141 D HN 0.000 nan 8.370 nan 0.000 0.683