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 1a1r_1_A DATA FIRST_RESID 55 DATA SEQUENCE VEGEVQIVST ATQTFLATCI NGVCWTVYHG AGTRTIASPK GPVIQMYTNV DATA SEQUENCE DQDLVGWPAP QGSRSLTPCT CGSSDLYLVT RHADVIPVRR RGDSRGSLLS DATA SEQUENCE PRPISYLKGS SGGPLLCPTG HAVGLFRAAV CTRGVAKAVD FIPVENLETT DATA SEQUENCE MR 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 55 V HA 0.000 nan 4.120 nan 0.000 0.244 55 V C 0.000 176.093 176.094 -0.002 0.000 1.182 55 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 55 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 56 E N 3.487 123.688 120.200 0.001 0.000 2.195 56 E HA 0.451 nan 4.350 nan 0.000 0.271 56 E C -1.344 175.260 176.600 0.006 0.000 0.923 56 E CA -0.509 55.892 56.400 0.002 0.000 0.790 56 E CB 2.445 32.147 29.700 0.004 0.000 1.155 56 E HN 0.211 8.573 8.360 0.003 0.000 0.402 57 G N 0.894 109.697 108.800 0.006 0.000 2.400 57 G HA2 0.331 nan 3.960 nan 0.000 0.333 57 G HA3 0.331 nan 3.960 nan 0.000 0.333 57 G C -0.739 174.174 174.900 0.021 0.000 1.143 57 G CA -0.596 44.510 45.100 0.011 0.000 0.914 57 G HN 0.415 8.706 8.290 0.002 0.000 0.480 58 E N 0.816 121.034 120.200 0.030 0.000 2.276 58 E HA -0.061 nan 4.350 nan 0.000 0.193 58 E C -0.768 175.867 176.600 0.060 0.000 0.983 58 E CA 1.509 57.938 56.400 0.047 0.000 0.861 58 E CB 0.461 30.191 29.700 0.050 0.000 0.817 58 E HN 0.370 8.746 8.360 0.027 0.000 0.485 59 V N -1.595 118.346 119.914 0.045 0.000 2.417 59 V HA 0.315 nan 4.120 nan 0.000 0.291 59 V C -1.218 174.890 176.094 0.023 0.000 1.024 59 V CA -1.699 60.630 62.300 0.049 0.000 0.861 59 V CB 0.762 32.611 31.823 0.044 0.000 0.985 59 V HN -0.677 7.505 8.190 0.033 0.028 0.436 60 Q N 4.849 124.662 119.800 0.020 0.000 2.337 60 Q HA 0.392 nan 4.340 nan 0.000 0.266 60 Q C -1.309 174.660 176.000 -0.052 0.000 1.023 60 Q CA -2.733 53.057 55.803 -0.021 0.000 0.829 60 Q CB 2.583 31.301 28.738 -0.033 0.000 1.306 60 Q HN 0.247 8.545 8.270 0.048 0.000 0.449 61 I N 2.794 123.315 120.570 -0.081 0.000 2.308 61 I HA 0.215 nan 4.170 nan 0.000 0.293 61 I C -0.178 175.827 176.117 -0.186 0.000 1.078 61 I CA 0.134 61.361 61.300 -0.121 0.000 1.292 61 I CB -0.901 37.039 38.000 -0.100 0.000 1.423 61 I HN 0.244 8.412 8.210 -0.070 0.000 0.493 62 V N 4.110 123.839 119.914 -0.309 0.000 3.096 62 V HA 0.614 nan 4.120 nan 0.000 0.319 62 V C -1.449 174.334 176.094 -0.519 0.000 1.082 62 V CA -2.681 59.366 62.300 -0.421 0.000 1.022 62 V CB 2.803 34.324 31.823 -0.504 0.000 1.103 62 V HN 0.320 8.308 8.190 -0.336 0.000 0.455 63 S N -0.025 115.443 115.700 -0.385 0.000 2.570 63 S HA 0.753 nan 4.470 nan 0.000 0.270 63 S C -0.852 173.690 174.600 -0.096 0.000 1.149 63 S CA -0.823 57.241 58.200 -0.226 0.000 0.837 63 S CB 3.740 66.869 63.200 -0.117 0.000 1.124 63 S HN 0.042 8.158 8.310 -0.323 0.000 0.465 64 T N -2.889 111.688 114.554 0.038 0.000 2.858 64 T HA 0.539 nan 4.350 nan 0.000 0.285 64 T C -0.120 174.612 174.700 0.054 0.000 1.052 64 T CA -1.503 60.644 62.100 0.078 0.000 1.009 64 T CB 2.300 71.273 68.868 0.176 0.000 1.241 64 T HN 0.149 8.335 8.240 0.070 0.095 0.542 65 A N 0.521 123.367 122.820 0.044 0.000 2.024 65 A HA -0.085 nan 4.320 nan 0.000 0.220 65 A C 0.596 178.205 177.584 0.041 0.000 1.164 65 A CA 2.295 54.351 52.037 0.031 0.000 0.643 65 A CB -0.307 18.707 19.000 0.024 0.000 0.806 65 A HN 0.561 8.736 8.150 0.043 0.000 0.451 66 T N -8.308 106.282 114.554 0.060 0.000 2.975 66 T HA 0.155 nan 4.350 nan 0.000 0.257 66 T C 0.039 174.793 174.700 0.090 0.000 1.003 66 T CA -0.385 61.752 62.100 0.062 0.000 0.932 66 T CB 0.924 69.822 68.868 0.051 0.000 1.087 66 T HN -0.098 8.161 8.240 0.072 0.024 0.512 67 Q N 1.351 121.235 119.800 0.139 0.000 2.345 67 Q HA 0.228 nan 4.340 nan 0.000 0.275 67 Q C -2.525 173.651 176.000 0.293 0.000 1.063 67 Q CA -0.248 55.683 55.803 0.213 0.000 0.819 67 Q CB 3.684 32.555 28.738 0.222 0.000 1.356 67 Q HN -0.386 7.865 8.270 0.140 0.103 0.418 68 T N 4.438 119.155 114.554 0.272 0.000 2.824 68 T HA 0.724 nan 4.350 nan 0.000 0.282 68 T C -0.974 173.905 174.700 0.298 0.000 0.993 68 T CA -1.734 60.450 62.100 0.140 0.000 0.967 68 T CB 0.706 69.597 68.868 0.038 0.000 0.960 68 T HN 0.200 8.582 8.240 0.237 0.000 0.441 69 F N 4.422 124.381 119.950 0.016 0.000 3.413 69 F HA 0.722 nan 4.527 nan 0.000 0.328 69 F C -2.382 173.431 175.800 0.022 0.000 1.209 69 F CA -2.099 55.913 58.000 0.020 0.000 0.930 69 F CB 0.900 39.909 39.000 0.015 0.000 1.559 69 F HN 0.534 8.496 8.300 -0.563 0.000 0.523 70 L N -2.635 118.700 121.223 0.187 0.000 2.283 70 L HA 0.867 nan 4.340 nan 0.000 0.259 70 L C -1.696 175.281 176.870 0.178 0.000 1.027 70 L CA -1.470 53.416 54.840 0.078 0.000 0.828 70 L CB 4.199 46.325 42.059 0.112 0.000 1.380 70 L HN -0.042 8.465 8.230 0.460 0.000 0.425 71 A N -1.685 121.217 122.820 0.137 0.000 2.515 71 A HA 0.845 nan 4.320 nan 0.000 0.296 71 A C -2.059 175.638 177.584 0.188 0.000 1.094 71 A CA -1.062 51.109 52.037 0.223 0.000 0.718 71 A CB 3.656 22.809 19.000 0.254 0.000 1.307 71 A HN 0.517 8.712 8.150 0.075 0.000 0.408 72 T N 1.400 116.099 114.554 0.242 0.000 2.879 72 T HA 0.557 nan 4.350 nan 0.000 0.290 72 T C -1.140 173.730 174.700 0.284 0.000 0.993 72 T CA -0.216 62.014 62.100 0.217 0.000 0.975 72 T CB 2.265 71.250 68.868 0.195 0.000 0.981 72 T HN 0.480 8.799 8.240 0.308 0.105 0.439 73 C N 7.827 127.251 119.300 0.206 0.000 2.394 73 C HA 0.745 nan 4.460 nan 0.000 0.362 73 C C -0.867 174.267 174.990 0.239 0.000 1.268 73 C CA 0.004 59.147 59.018 0.208 0.000 1.828 73 C CB -0.760 27.051 27.740 0.119 0.000 2.442 73 C HN 0.811 9.132 8.230 0.152 0.000 0.549 74 I N 5.147 125.938 120.570 0.368 0.000 2.571 74 I HA 0.128 nan 4.170 nan 0.000 0.289 74 I C -1.165 175.163 176.117 0.351 0.000 1.115 74 I CA -0.447 61.033 61.300 0.300 0.000 1.045 74 I CB 3.450 41.585 38.000 0.225 0.000 1.238 74 I HN 0.791 9.289 8.210 0.480 0.000 0.424 75 N N 7.314 126.130 118.700 0.193 0.000 2.725 75 N HA -0.372 nan 4.740 nan 0.000 0.251 75 N C 0.234 175.840 175.510 0.160 0.000 1.031 75 N CA 1.273 54.422 53.050 0.166 0.000 0.720 75 N CB -2.278 36.320 38.487 0.185 0.000 0.930 75 N HN 0.590 9.047 8.380 0.128 0.000 0.543 76 G N -7.690 101.181 108.800 0.118 0.000 2.189 76 G HA2 -0.467 nan 3.960 nan 0.000 0.267 76 G HA3 -0.467 nan 3.960 nan 0.000 0.267 76 G C -1.156 173.769 174.900 0.041 0.000 0.975 76 G CA 0.725 45.870 45.100 0.075 0.000 0.644 76 G HN 0.095 8.452 8.290 0.113 0.000 0.537 77 V N -0.855 119.075 119.914 0.026 0.000 2.667 77 V HA 0.538 nan 4.120 nan 0.000 0.308 77 V C -1.473 174.467 176.094 -0.258 0.000 1.048 77 V CA -1.951 60.207 62.300 -0.237 0.000 0.928 77 V CB 2.768 34.189 31.823 -0.670 0.000 1.004 77 V HN -0.513 7.576 8.190 0.145 0.188 0.444 78 C N 5.176 124.353 119.300 -0.205 0.000 2.203 78 C HA 0.529 nan 4.460 nan 0.000 0.325 78 C C -0.742 174.251 174.990 0.005 0.000 1.156 78 C CA -2.476 56.573 59.018 0.051 0.000 1.597 78 C CB -1.469 26.411 27.740 0.233 0.000 2.148 78 C HN 0.678 8.685 8.230 -0.189 0.109 0.472 79 W N 7.962 129.350 121.300 0.148 0.000 2.375 79 W HA 0.461 nan 4.660 nan 0.000 0.336 79 W C -1.439 175.137 176.519 0.095 0.000 1.160 79 W CA -1.178 56.204 57.345 0.062 0.000 1.266 79 W CB 1.911 31.393 29.460 0.035 0.000 1.195 79 W HN 0.816 9.134 8.180 0.389 0.096 0.599 80 T N -0.541 114.180 114.554 0.279 0.000 2.665 80 T HA 0.626 nan 4.350 nan 0.000 0.303 80 T C -2.150 172.601 174.700 0.085 0.000 1.334 80 T CA -1.238 61.000 62.100 0.230 0.000 1.011 80 T CB 2.653 71.755 68.868 0.390 0.000 1.573 80 T HN 0.611 8.983 8.240 0.220 0.000 0.492 81 V N -1.225 118.662 119.914 -0.044 0.000 2.432 81 V HA 0.627 nan 4.120 nan 0.000 0.275 81 V C 0.342 176.261 176.094 -0.291 0.000 1.043 81 V CA -2.428 59.725 62.300 -0.246 0.000 0.925 81 V CB -0.626 30.815 31.823 -0.637 0.000 0.985 81 V HN 0.475 8.670 8.190 0.008 0.000 0.466 82 Y N 7.587 127.758 120.300 -0.216 0.000 2.241 82 Y HA -0.435 nan 4.550 nan 0.000 0.286 82 Y C 1.118 176.927 175.900 -0.152 0.000 1.166 82 Y CA 3.850 61.864 58.100 -0.143 0.000 1.203 82 Y CB 0.327 38.749 38.460 -0.064 0.000 0.977 82 Y HN 0.624 8.802 8.280 0.079 0.150 0.529 83 H N -4.554 114.499 119.070 -0.028 0.000 2.567 83 H HA -0.106 nan 4.556 nan 0.000 0.276 83 H C 0.446 175.586 175.328 -0.313 0.000 1.016 83 H CA 1.301 57.276 56.048 -0.122 0.000 1.186 83 H CB -0.516 29.197 29.762 -0.082 0.000 1.351 83 H HN 0.001 8.419 8.280 -0.086 -0.189 0.605 84 G N -1.477 106.937 108.800 -0.642 0.000 2.826 84 G HA2 0.043 nan 3.960 nan 0.000 0.197 84 G HA3 0.043 nan 3.960 nan 0.000 0.197 84 G C -0.843 173.764 174.900 -0.488 0.000 1.072 84 G CA 0.074 44.584 45.100 -0.983 0.000 0.733 84 G HN -0.033 7.668 8.290 -0.647 0.201 0.674 85 A N -0.090 122.575 122.820 -0.259 0.000 1.935 85 A HA 0.230 nan 4.320 nan 0.000 0.214 85 A C 0.636 178.150 177.584 -0.116 0.000 1.178 85 A CA 0.836 52.940 52.037 0.111 0.000 0.640 85 A CB 0.973 20.126 19.000 0.256 0.000 0.825 85 A HN -0.302 7.613 8.150 -0.391 0.000 0.447 86 G N -1.277 107.223 108.800 -0.500 0.000 2.536 86 G HA2 -0.358 nan 3.960 nan 0.000 0.280 86 G HA3 -0.358 nan 3.960 nan 0.000 0.280 86 G C -0.495 174.084 174.900 -0.536 0.000 1.152 86 G CA 1.504 46.131 45.100 -0.788 0.000 0.970 86 G HN 0.028 7.840 8.290 -0.604 0.116 0.549 87 T N -0.139 114.305 114.554 -0.183 0.000 3.182 87 T HA 0.185 nan 4.350 nan 0.000 0.277 87 T C 0.678 175.427 174.700 0.081 0.000 1.013 87 T CA -1.435 60.664 62.100 -0.001 0.000 0.900 87 T CB -0.579 68.324 68.868 0.059 0.000 1.098 87 T HN 0.107 8.259 8.240 -0.147 0.000 0.543 88 R N 1.915 122.485 120.500 0.116 0.000 2.784 88 R HA -0.007 nan 4.340 nan 0.000 0.266 88 R C 0.282 176.787 176.300 0.341 0.000 1.044 88 R CA 0.396 56.607 56.100 0.184 0.000 1.151 88 R CB 0.781 31.183 30.300 0.171 0.000 1.037 88 R HN -0.549 7.689 8.270 0.066 0.072 0.478 89 T N -2.131 112.539 114.554 0.192 0.000 2.899 89 T HA 0.397 nan 4.350 nan 0.000 0.284 89 T C -0.761 173.858 174.700 -0.136 0.000 1.004 89 T CA -1.475 60.708 62.100 0.138 0.000 1.043 89 T CB 0.898 69.785 68.868 0.031 0.000 1.013 89 T HN -0.126 8.177 8.240 0.105 0.000 0.518 90 I N 2.093 122.340 120.570 -0.538 0.000 2.385 90 I HA 0.256 nan 4.170 nan 0.000 0.294 90 I C -1.461 174.404 176.117 -0.420 0.000 0.988 90 I CA -1.581 59.218 61.300 -0.835 0.000 1.265 90 I CB 2.948 40.009 38.000 -1.564 0.000 1.388 90 I HN 0.592 8.525 8.210 -0.461 0.000 0.480 91 A N 7.841 130.466 122.820 -0.325 0.000 2.462 91 A HA -0.007 nan 4.320 nan 0.000 0.243 91 A C -1.471 176.000 177.584 -0.188 0.000 1.076 91 A CA 0.952 52.866 52.037 -0.205 0.000 0.773 91 A CB 0.173 19.074 19.000 -0.165 0.000 1.010 91 A HN 0.331 8.266 8.150 -0.358 0.000 0.493 92 S N 1.214 116.833 115.700 -0.133 0.000 2.546 92 S HA 0.558 nan 4.470 nan 0.000 0.274 92 S C -0.883 173.670 174.600 -0.079 0.000 1.121 92 S CA -3.690 54.446 58.200 -0.108 0.000 0.887 92 S CB 1.535 64.675 63.200 -0.100 0.000 1.094 92 S HN -0.218 8.024 8.310 -0.114 0.000 0.474 93 P HA 0.037 nan 4.420 nan 0.000 0.239 93 P C -0.675 176.599 177.300 -0.043 0.000 1.184 93 P CA 1.070 64.139 63.100 -0.051 0.000 0.760 93 P CB -0.055 31.617 31.700 -0.046 0.000 0.884 94 K N -3.086 117.286 120.400 -0.046 0.000 2.469 94 K HA 0.133 nan 4.320 nan 0.000 0.204 94 K C -0.557 176.020 176.600 -0.039 0.000 1.047 94 K CA -0.483 55.782 56.287 -0.038 0.000 1.072 94 K CB 1.164 33.643 32.500 -0.035 0.000 0.863 94 K HN -0.596 7.518 8.250 -0.054 0.104 0.530 95 G N 1.433 110.205 108.800 -0.048 0.000 2.479 95 G HA2 -0.191 nan 3.960 nan 0.000 0.686 95 G HA3 -0.191 nan 3.960 nan 0.000 0.686 95 G C -2.859 172.005 174.900 -0.060 0.000 1.295 95 G CA -0.698 44.373 45.100 -0.047 0.000 0.922 95 G HN -0.303 7.788 8.290 -0.053 0.167 0.582 96 P HA 0.053 nan 4.420 nan 0.000 0.268 96 P C -1.434 175.833 177.300 -0.055 0.000 1.204 96 P CA 0.100 63.160 63.100 -0.066 0.000 0.768 96 P CB 0.364 32.039 31.700 -0.041 0.000 0.842 97 V N 3.511 123.376 119.914 -0.081 0.000 2.459 97 V HA 0.349 nan 4.120 nan 0.000 0.295 97 V C -0.391 175.733 176.094 0.050 0.000 1.029 97 V CA -1.341 60.936 62.300 -0.039 0.000 0.874 97 V CB 1.899 33.677 31.823 -0.076 0.000 0.985 97 V HN 0.833 8.830 8.190 -0.139 0.110 0.438 98 I N 0.204 120.830 120.570 0.093 0.000 2.612 98 I HA 0.218 nan 4.170 nan 0.000 0.295 98 I C -0.796 175.463 176.117 0.237 0.000 1.011 98 I CA -0.766 60.632 61.300 0.164 0.000 1.326 98 I CB 1.329 39.370 38.000 0.069 0.000 1.427 98 I HN 0.059 8.297 8.210 0.047 0.000 0.537 99 Q N 4.001 123.929 119.800 0.215 0.000 2.286 99 Q HA -0.173 nan 4.340 nan 0.000 0.290 99 Q C -0.745 175.157 176.000 -0.163 0.000 1.049 99 Q CA 1.078 56.830 55.803 -0.085 0.000 0.923 99 Q CB 0.514 29.096 28.738 -0.260 0.000 1.183 99 Q HN 0.126 8.525 8.270 0.216 0.000 0.383 100 M N 2.440 121.857 119.600 -0.305 0.000 2.288 100 M HA -0.174 nan 4.480 nan 0.000 0.266 100 M C -0.155 175.638 176.300 -0.845 0.000 1.072 100 M CA 2.614 57.557 55.300 -0.595 0.000 1.132 100 M CB 1.372 33.493 32.600 -0.799 0.000 1.386 100 M HN 0.558 8.579 8.290 -0.278 0.103 0.432 101 Y N -4.851 115.342 120.300 -0.177 0.000 2.492 101 Y HA 0.167 nan 4.550 nan 0.000 0.346 101 Y C -1.954 173.890 175.900 -0.094 0.000 0.997 101 Y CA -1.002 57.042 58.100 -0.093 0.000 1.025 101 Y CB 3.093 41.537 38.460 -0.027 0.000 1.263 101 Y HN -0.448 7.626 8.280 -0.310 0.020 0.454 102 T N 4.035 118.662 114.554 0.121 0.000 2.937 102 T HA 0.310 nan 4.350 nan 0.000 0.297 102 T C -1.309 173.433 174.700 0.070 0.000 0.991 102 T CA -0.488 61.666 62.100 0.090 0.000 0.990 102 T CB 1.459 70.377 68.868 0.083 0.000 0.991 102 T HN 0.223 8.548 8.240 0.142 0.000 0.440 103 N N 7.321 126.042 118.700 0.036 0.000 2.690 103 N HA 0.306 nan 4.740 nan 0.000 0.255 103 N C 0.354 175.755 175.510 -0.183 0.000 1.195 103 N CA -0.890 52.136 53.050 -0.040 0.000 0.790 103 N CB 1.350 39.846 38.487 0.016 0.000 1.216 103 N HN 0.403 8.828 8.380 0.075 0.000 0.528 104 V N 4.096 123.779 119.914 -0.385 0.000 2.324 104 V HA -0.396 nan 4.120 nan 0.000 0.250 104 V C 2.179 178.071 176.094 -0.336 0.000 1.060 104 V CA 3.298 65.186 62.300 -0.687 0.000 1.042 104 V CB -0.282 31.117 31.823 -0.706 0.000 0.650 104 V HN 0.538 8.545 8.190 -0.306 0.000 0.450 105 D N -0.477 119.804 120.400 -0.200 0.000 2.104 105 D HA -0.230 nan 4.640 nan 0.000 0.194 105 D C 1.770 178.014 176.300 -0.093 0.000 0.994 105 D CA 3.029 56.956 54.000 -0.122 0.000 0.830 105 D CB -0.398 40.349 40.800 -0.088 0.000 0.959 105 D HN 0.207 8.490 8.370 -0.185 -0.024 0.452 106 Q N -4.295 115.455 119.800 -0.083 0.000 2.403 106 Q HA 0.021 nan 4.340 nan 0.000 0.203 106 Q C -0.179 175.803 176.000 -0.030 0.000 0.932 106 Q CA -0.061 55.708 55.803 -0.057 0.000 0.945 106 Q CB 0.787 29.491 28.738 -0.056 0.000 1.045 106 Q HN -0.240 8.353 8.270 -0.091 -0.377 0.511 107 D N -1.980 118.401 120.400 -0.032 0.000 2.870 107 D HA -0.322 nan 4.640 nan 0.000 0.228 107 D C -1.382 174.959 176.300 0.069 0.000 1.147 107 D CA 1.146 55.176 54.000 0.049 0.000 0.757 107 D CB -0.645 40.203 40.800 0.081 0.000 1.091 107 D HN -0.370 7.751 8.370 -0.092 0.193 0.429 108 L N -0.930 120.330 121.223 0.063 0.000 2.362 108 L HA 0.782 nan 4.340 nan 0.000 0.275 108 L C -2.825 174.139 176.870 0.156 0.000 0.998 108 L CA -0.749 54.157 54.840 0.109 0.000 0.820 108 L CB 3.084 45.189 42.059 0.076 0.000 1.270 108 L HN -0.528 7.696 8.230 0.018 0.017 0.415 109 V N 0.633 120.620 119.914 0.122 0.000 2.971 109 V HA 0.898 nan 4.120 nan 0.000 0.309 109 V C -2.460 173.490 176.094 -0.240 0.000 1.130 109 V CA -2.928 59.330 62.300 -0.069 0.000 0.964 109 V CB 4.109 35.780 31.823 -0.252 0.000 1.029 109 V HN 0.491 8.761 8.190 0.132 0.000 0.427 110 G N 1.029 109.553 108.800 -0.459 0.000 2.719 110 G HA2 0.806 nan 3.960 nan 0.000 0.298 110 G HA3 0.806 nan 3.960 nan 0.000 0.298 110 G C -2.564 172.000 174.900 -0.559 0.000 1.411 110 G CA 0.046 44.757 45.100 -0.648 0.000 0.991 110 G HN 0.331 8.394 8.290 -0.378 0.000 0.509 111 W N -0.723 120.444 121.300 -0.222 0.000 2.894 111 W HA 0.494 nan 4.660 nan 0.000 0.345 111 W C -2.472 173.930 176.519 -0.195 0.000 1.152 111 W CA -2.628 54.612 57.345 -0.174 0.000 1.089 111 W CB 1.945 31.340 29.460 -0.109 0.000 1.454 111 W HN 0.690 8.771 8.180 0.006 0.102 0.589 112 P HA 0.097 nan 4.420 nan 0.000 0.271 112 P C -1.705 175.613 177.300 0.031 0.000 1.218 112 P CA -0.007 63.103 63.100 0.018 0.000 0.780 112 P CB 0.343 32.045 31.700 0.003 0.000 0.901 113 A N 4.893 127.721 122.820 0.013 0.000 2.548 113 A HA -0.003 nan 4.320 nan 0.000 0.247 113 A C -0.999 176.584 177.584 -0.002 0.000 1.067 113 A CA -1.228 50.821 52.037 0.019 0.000 0.757 113 A CB -0.706 18.309 19.000 0.026 0.000 0.996 113 A HN -0.076 8.076 8.150 0.004 0.000 0.504 114 P HA 0.018 nan 4.420 nan 0.000 0.282 114 P C -1.096 176.184 177.300 -0.033 0.000 1.286 114 P CA -0.768 62.303 63.100 -0.047 0.000 0.777 114 P CB 0.822 32.473 31.700 -0.081 0.000 1.184 115 Q N -0.267 119.507 119.800 -0.042 0.000 2.293 115 Q HA -0.154 nan 4.340 nan 0.000 0.251 115 Q C 0.868 176.851 176.000 -0.028 0.000 0.930 115 Q CA 1.086 56.870 55.803 -0.031 0.000 0.893 115 Q CB 0.492 29.210 28.738 -0.034 0.000 1.215 115 Q HN 0.262 8.498 8.270 -0.056 0.000 0.425 116 G N 2.384 111.172 108.800 -0.019 0.000 2.141 116 G HA2 -0.342 nan 3.960 nan 0.000 0.242 116 G HA3 -0.342 nan 3.960 nan 0.000 0.242 116 G C -0.949 173.945 174.900 -0.009 0.000 0.982 116 G CA -0.189 44.901 45.100 -0.016 0.000 0.662 116 G HN 0.592 8.873 8.290 -0.015 0.000 0.527 117 S N 0.464 116.161 115.700 -0.004 0.000 2.648 117 S HA 0.741 nan 4.470 nan 0.000 0.305 117 S C -1.744 172.864 174.600 0.014 0.000 1.094 117 S CA -1.440 56.765 58.200 0.008 0.000 0.983 117 S CB 3.038 66.246 63.200 0.013 0.000 1.101 117 S HN -0.688 7.574 8.310 -0.006 0.044 0.514 118 R N 0.601 121.115 120.500 0.023 0.000 2.651 118 R HA 0.250 nan 4.340 nan 0.000 0.278 118 R C -2.191 174.132 176.300 0.038 0.000 1.010 118 R CA -0.798 55.317 56.100 0.025 0.000 0.896 118 R CB 3.131 33.442 30.300 0.019 0.000 1.211 118 R HN -0.235 8.052 8.270 0.028 0.000 0.456 119 S N 0.278 116.003 115.700 0.042 0.000 2.592 119 S HA 0.128 nan 4.470 nan 0.000 0.271 119 S C -0.638 173.986 174.600 0.041 0.000 1.326 119 S CA -0.353 57.882 58.200 0.058 0.000 1.024 119 S CB 0.711 63.952 63.200 0.068 0.000 0.921 119 S HN -0.124 8.206 8.310 0.034 0.000 0.527 120 L N 2.117 123.372 121.223 0.052 0.000 2.360 120 L HA 0.303 nan 4.340 nan 0.000 0.271 120 L C -1.142 175.715 176.870 -0.023 0.000 1.057 120 L CA -0.741 54.113 54.840 0.023 0.000 0.803 120 L CB 2.402 44.490 42.059 0.049 0.000 1.207 120 L HN 0.151 8.320 8.230 0.085 0.111 0.445 121 T N 4.302 118.785 114.554 -0.119 0.000 2.799 121 T HA 0.477 nan 4.350 nan 0.000 0.286 121 T C -2.175 172.409 174.700 -0.194 0.000 0.973 121 T CA -2.035 59.923 62.100 -0.237 0.000 1.035 121 T CB -0.093 68.438 68.868 -0.562 0.000 0.932 121 T HN 0.402 8.569 8.240 -0.122 0.000 0.469 122 P HA 0.170 nan 4.420 nan 0.000 0.272 122 P C -1.269 176.052 177.300 0.036 0.000 1.223 122 P CA -0.714 62.369 63.100 -0.029 0.000 0.784 122 P CB 0.630 32.312 31.700 -0.029 0.000 0.923 123 C N 2.036 121.394 119.300 0.097 0.000 2.652 123 C HA -0.072 nan 4.460 nan 0.000 0.412 123 C C 0.548 175.603 174.990 0.108 0.000 1.294 123 C CA 0.894 60.006 59.018 0.157 0.000 2.127 123 C CB 0.410 28.206 27.740 0.095 0.000 2.691 123 C HN 0.315 8.581 8.230 0.059 0.000 0.615 124 T N 1.238 115.865 114.554 0.122 0.000 3.253 124 T HA 0.183 nan 4.350 nan 0.000 0.299 124 T C 0.622 175.354 174.700 0.054 0.000 0.927 124 T CA 0.431 62.577 62.100 0.077 0.000 0.926 124 T CB -1.111 67.807 68.868 0.083 0.000 1.183 124 T HN 0.480 8.814 8.240 0.157 0.000 0.557 125 C N 0.517 119.844 119.300 0.045 0.000 2.906 125 C HA 0.498 nan 4.460 nan 0.000 0.274 125 C C 1.391 176.392 174.990 0.019 0.000 1.257 125 C CA -1.673 57.358 59.018 0.022 0.000 1.695 125 C CB 0.708 28.448 27.740 0.000 0.000 1.958 125 C HN -0.507 7.756 8.230 0.054 0.000 0.619 126 G N 2.589 111.404 108.800 0.026 0.000 2.258 126 G HA2 -0.369 nan 3.960 nan 0.000 0.274 126 G HA3 -0.369 nan 3.960 nan 0.000 0.274 126 G C -0.219 174.693 174.900 0.019 0.000 1.021 126 G CA 0.569 45.683 45.100 0.024 0.000 0.798 126 G HN 0.198 8.462 8.290 0.033 0.046 0.507 127 S N -0.908 114.801 115.700 0.015 0.000 2.572 127 S HA 0.039 nan 4.470 nan 0.000 0.279 127 S C 0.832 175.433 174.600 0.002 0.000 1.341 127 S CA -0.785 57.420 58.200 0.009 0.000 1.043 127 S CB 1.696 64.903 63.200 0.012 0.000 0.887 127 S HN -0.683 7.605 8.310 0.016 0.031 0.516 128 S N 3.726 119.421 115.700 -0.007 0.000 2.540 128 S HA 0.144 nan 4.470 nan 0.000 0.218 128 S C -0.361 174.200 174.600 -0.065 0.000 0.977 128 S CA -0.521 57.670 58.200 -0.016 0.000 0.918 128 S CB 0.757 63.955 63.200 -0.003 0.000 0.806 128 S HN 0.325 8.631 8.310 -0.006 0.000 0.496 129 D N 4.201 124.550 120.400 -0.085 0.000 2.468 129 D HA 0.221 nan 4.640 nan 0.000 0.218 129 D C -0.487 175.607 176.300 -0.342 0.000 1.155 129 D CA 0.600 54.484 54.000 -0.194 0.000 0.924 129 D CB -0.179 40.561 40.800 -0.100 0.000 1.029 129 D HN -0.743 7.549 8.370 -0.043 0.052 0.515 130 L N 1.061 122.032 121.223 -0.420 0.000 2.416 130 L HA 0.525 nan 4.340 nan 0.000 0.262 130 L C -0.771 175.655 176.870 -0.740 0.000 1.093 130 L CA -0.846 53.745 54.840 -0.415 0.000 0.801 130 L CB 1.733 43.615 42.059 -0.296 0.000 1.191 130 L HN 0.502 8.529 8.230 -0.338 0.000 0.459 131 Y N -2.633 117.611 120.300 -0.094 0.000 2.315 131 Y HA 0.334 nan 4.550 nan 0.000 0.324 131 Y C -1.670 174.175 175.900 -0.092 0.000 1.062 131 Y CA -1.389 56.666 58.100 -0.074 0.000 1.159 131 Y CB 1.868 40.299 38.460 -0.049 0.000 1.145 131 Y HN 0.521 8.691 8.280 -0.030 0.092 0.442 132 L N 4.350 125.566 121.223 -0.012 0.000 2.292 132 L HA 0.646 nan 4.340 nan 0.000 0.284 132 L C -1.798 175.056 176.870 -0.027 0.000 1.065 132 L CA -0.674 54.121 54.840 -0.075 0.000 0.806 132 L CB 2.179 44.110 42.059 -0.213 0.000 1.175 132 L HN 0.790 8.896 8.230 -0.032 0.105 0.431 133 V N 7.498 127.402 119.914 -0.016 0.000 2.398 133 V HA 0.446 nan 4.120 nan 0.000 0.286 133 V C -0.438 175.644 176.094 -0.020 0.000 1.026 133 V CA -1.238 61.060 62.300 -0.004 0.000 0.868 133 V CB -0.091 31.742 31.823 0.016 0.000 0.982 133 V HN -0.097 8.086 8.190 -0.012 0.000 0.443 134 T N 1.724 116.245 114.554 -0.054 0.000 2.862 134 T HA 0.548 nan 4.350 nan 0.000 0.276 134 T C 1.602 176.239 174.700 -0.106 0.000 0.974 134 T CA -2.141 59.909 62.100 -0.083 0.000 0.966 134 T CB 2.881 71.643 68.868 -0.176 0.000 1.072 134 T HN 0.353 8.560 8.240 -0.055 0.000 0.538 135 R N -0.506 119.874 120.500 -0.199 0.000 2.328 135 R HA -0.192 nan 4.340 nan 0.000 0.207 135 R C 0.812 176.869 176.300 -0.405 0.000 1.056 135 R CA 2.396 58.319 56.100 -0.295 0.000 1.016 135 R CB -0.277 29.809 30.300 -0.357 0.000 0.872 135 R HN 0.216 8.380 8.270 -0.178 0.000 0.471 136 H N -2.352 116.683 119.070 -0.058 0.000 2.594 136 H HA 0.191 nan 4.556 nan 0.000 0.279 136 H C -0.508 174.796 175.328 -0.040 0.000 1.042 136 H CA -0.801 55.216 56.048 -0.052 0.000 1.177 136 H CB -0.106 29.609 29.762 -0.079 0.000 1.524 136 H HN -0.713 7.345 8.280 -0.242 0.077 0.537 137 A N -1.753 121.077 122.820 0.016 0.000 3.383 137 A HA -0.404 nan 4.320 nan 0.000 0.264 137 A C -0.460 177.138 177.584 0.024 0.000 1.154 137 A CA 0.861 52.908 52.037 0.017 0.000 1.179 137 A CB -1.439 17.577 19.000 0.027 0.000 1.133 137 A HN -0.114 7.829 8.150 -0.038 0.184 0.933 138 D N -1.321 119.089 120.400 0.017 0.000 2.382 138 D HA -0.034 nan 4.640 nan 0.000 0.240 138 D C -1.352 174.969 176.300 0.035 0.000 1.146 138 D CA 1.111 55.134 54.000 0.038 0.000 0.897 138 D CB 1.493 42.291 40.800 -0.004 0.000 1.197 138 D HN -0.663 7.645 8.370 0.003 0.064 0.432 139 V N 0.375 120.336 119.914 0.079 0.000 2.495 139 V HA 0.637 nan 4.120 nan 0.000 0.298 139 V C -0.993 175.177 176.094 0.127 0.000 1.031 139 V CA -1.068 61.283 62.300 0.085 0.000 0.871 139 V CB 1.890 33.758 31.823 0.075 0.000 0.988 139 V HN 0.374 8.626 8.190 0.102 0.000 0.432 140 I N 5.479 126.112 120.570 0.105 0.000 2.411 140 I HA 0.471 nan 4.170 nan 0.000 0.284 140 I C -2.577 173.564 176.117 0.040 0.000 1.012 140 I CA -3.374 57.980 61.300 0.090 0.000 1.119 140 I CB 3.338 41.373 38.000 0.057 0.000 1.261 140 I HN 0.964 9.102 8.210 0.074 0.116 0.448 141 P HA 0.092 nan 4.420 nan 0.000 0.271 141 P C -1.979 175.223 177.300 -0.164 0.000 1.226 141 P CA -0.051 62.980 63.100 -0.115 0.000 0.765 141 P CB -0.366 31.316 31.700 -0.030 0.000 0.835 142 V N 5.392 125.148 119.914 -0.263 0.000 2.588 142 V HA 0.471 nan 4.120 nan 0.000 0.304 142 V C -1.678 174.300 176.094 -0.194 0.000 1.042 142 V CA -1.484 60.709 62.300 -0.178 0.000 0.877 142 V CB 3.531 35.259 31.823 -0.159 0.000 0.996 142 V HN 0.780 8.598 8.190 -0.421 0.120 0.425 143 R N 4.890 125.324 120.500 -0.110 0.000 2.294 143 R HA 0.586 nan 4.340 nan 0.000 0.319 143 R C -1.311 174.976 176.300 -0.021 0.000 0.984 143 R CA -2.239 53.810 56.100 -0.085 0.000 0.861 143 R CB 2.665 32.928 30.300 -0.061 0.000 1.104 143 R HN 0.784 8.904 8.270 -0.076 0.104 0.451 144 R N 6.181 126.680 120.500 -0.002 0.000 2.590 144 R HA -0.109 nan 4.340 nan 0.000 0.274 144 R C -0.011 176.323 176.300 0.056 0.000 1.061 144 R CA 1.807 57.955 56.100 0.079 0.000 1.081 144 R CB 0.486 30.848 30.300 0.103 0.000 0.984 144 R HN 0.620 8.762 8.270 -0.036 0.106 0.448 145 R N 3.801 124.343 120.500 0.069 0.000 2.419 145 R HA 0.250 nan 4.340 nan 0.000 0.235 145 R C -0.279 176.030 176.300 0.015 0.000 0.899 145 R CA -0.586 55.533 56.100 0.031 0.000 1.048 145 R CB 1.858 32.172 30.300 0.023 0.000 1.182 145 R HN 0.921 9.151 8.270 0.110 0.105 0.544 146 G N -0.656 108.154 108.800 0.016 0.000 2.441 146 G HA2 0.084 nan 3.960 nan 0.000 0.294 146 G HA3 0.084 nan 3.960 nan 0.000 0.294 146 G C -1.592 173.276 174.900 -0.054 0.000 1.393 146 G CA 0.326 45.413 45.100 -0.021 0.000 0.796 146 G HN -0.727 7.594 8.290 0.052 0.000 0.494 147 D N 0.098 120.450 120.400 -0.080 0.000 2.200 147 D HA -0.260 nan 4.640 nan 0.000 0.192 147 D C 1.108 177.212 176.300 -0.327 0.000 1.008 147 D CA 3.149 57.079 54.000 -0.117 0.000 0.872 147 D CB 0.238 40.973 40.800 -0.108 0.000 0.923 147 D HN 0.190 8.523 8.370 -0.061 0.000 0.447 148 S N -6.354 109.040 115.700 -0.511 0.000 2.901 148 S HA 0.200 nan 4.470 nan 0.000 0.248 148 S C -1.525 172.512 174.600 -0.938 0.000 1.021 148 S CA -1.060 56.486 58.200 -1.089 0.000 1.090 148 S CB 0.296 63.124 63.200 -0.619 0.000 1.039 148 S HN -0.361 7.740 8.310 -0.331 0.010 0.514 149 R N 0.758 120.941 120.500 -0.528 0.000 2.626 149 R HA 0.726 nan 4.340 nan 0.000 0.274 149 R C -2.208 174.195 176.300 0.173 0.000 1.031 149 R CA -0.295 55.749 56.100 -0.093 0.000 0.898 149 R CB 4.280 34.541 30.300 -0.066 0.000 1.222 149 R HN -0.423 7.598 8.270 -0.416 0.000 0.455 150 G N 1.839 110.777 108.800 0.230 0.000 2.696 150 G HA2 0.633 nan 3.960 nan 0.000 0.295 150 G HA3 0.633 nan 3.960 nan 0.000 0.295 150 G C -2.996 171.957 174.900 0.088 0.000 1.398 150 G CA -0.033 45.173 45.100 0.176 0.000 0.920 150 G HN 0.303 8.717 8.290 0.207 0.000 0.492 151 S N 0.054 115.777 115.700 0.037 0.000 2.454 151 S HA 0.743 nan 4.470 nan 0.000 0.306 151 S C -0.371 174.222 174.600 -0.011 0.000 1.100 151 S CA -1.947 56.263 58.200 0.016 0.000 1.087 151 S CB 2.084 65.290 63.200 0.010 0.000 1.019 151 S HN 0.836 9.056 8.310 0.024 0.105 0.480 152 L N 3.871 125.088 121.223 -0.010 0.000 2.490 152 L HA -0.083 nan 4.340 nan 0.000 0.274 152 L C 0.221 177.077 176.870 -0.023 0.000 1.201 152 L CA 1.262 56.087 54.840 -0.024 0.000 0.869 152 L CB -0.161 41.892 42.059 -0.009 0.000 1.123 152 L HN 0.435 8.555 8.230 0.004 0.112 0.484 153 L N 5.449 126.652 121.223 -0.033 0.000 2.201 153 L HA -0.120 nan 4.340 nan 0.000 0.212 153 L C 0.487 177.346 176.870 -0.018 0.000 1.105 153 L CA 2.281 57.105 54.840 -0.027 0.000 0.775 153 L CB 0.455 42.496 42.059 -0.031 0.000 0.913 153 L HN 0.306 8.510 8.230 -0.043 0.000 0.440 154 S N -2.830 112.860 115.700 -0.017 0.000 2.721 154 S HA 0.275 nan 4.470 nan 0.000 0.264 154 S C -2.624 171.962 174.600 -0.023 0.000 1.161 154 S CA -2.031 56.156 58.200 -0.022 0.000 1.113 154 S CB 0.930 64.113 63.200 -0.029 0.000 1.079 154 S HN -0.372 7.901 8.310 -0.016 0.028 0.479 155 P HA 0.033 nan 4.420 nan 0.000 0.267 155 P C -1.441 175.845 177.300 -0.024 0.000 1.201 155 P CA 0.191 63.287 63.100 -0.007 0.000 0.775 155 P CB 0.640 32.339 31.700 -0.002 0.000 0.854 156 R N 1.611 122.110 120.500 -0.003 0.000 2.808 156 R HA 0.532 nan 4.340 nan 0.000 0.272 156 R C -2.592 173.727 176.300 0.032 0.000 0.995 156 R CA -2.753 53.330 56.100 -0.029 0.000 0.917 156 R CB 2.606 32.888 30.300 -0.030 0.000 1.217 156 R HN 0.331 8.617 8.270 0.027 0.000 0.471 157 P HA -0.089 nan 4.420 nan 0.000 0.266 157 P C 0.390 177.764 177.300 0.124 0.000 1.195 157 P CA 0.344 63.483 63.100 0.064 0.000 0.768 157 P CB 0.450 32.184 31.700 0.056 0.000 0.838 158 I N 4.026 124.661 120.570 0.108 0.000 2.248 158 I HA -0.499 nan 4.170 nan 0.000 0.248 158 I C 0.955 177.168 176.117 0.160 0.000 1.107 158 I CA 3.344 64.722 61.300 0.130 0.000 1.373 158 I CB 0.004 38.065 38.000 0.101 0.000 1.055 158 I HN 0.550 8.809 8.210 0.082 0.000 0.418 159 S N 0.548 116.337 115.700 0.149 0.000 2.383 159 S HA -0.394 nan 4.470 nan 0.000 0.229 159 S C 2.278 177.006 174.600 0.213 0.000 1.030 159 S CA 3.185 61.480 58.200 0.159 0.000 1.002 159 S CB -0.777 62.501 63.200 0.130 0.000 0.829 159 S HN -0.187 8.183 8.310 0.124 0.015 0.467 160 Y N 3.621 123.974 120.300 0.088 0.000 2.241 160 Y HA -0.331 nan 4.550 nan 0.000 0.286 160 Y C -0.037 175.944 175.900 0.136 0.000 1.166 160 Y CA 2.930 61.088 58.100 0.097 0.000 1.203 160 Y CB 0.197 38.692 38.460 0.058 0.000 0.977 160 Y HN -0.482 7.873 8.280 0.308 0.110 0.529 161 L N -6.413 114.922 121.223 0.187 0.000 2.616 161 L HA 0.008 nan 4.340 nan 0.000 0.229 161 L C -0.602 176.404 176.870 0.226 0.000 1.110 161 L CA -0.663 54.272 54.840 0.157 0.000 0.884 161 L CB -0.061 42.113 42.059 0.191 0.000 1.115 161 L HN -0.464 7.767 8.230 0.239 0.142 0.481 162 K N -0.090 120.425 120.400 0.191 0.000 2.436 162 K HA -0.027 nan 4.320 nan 0.000 0.275 162 K C 1.328 178.022 176.600 0.156 0.000 0.999 162 K CA 0.761 57.153 56.287 0.176 0.000 0.980 162 K CB -0.439 32.151 32.500 0.150 0.000 0.919 162 K HN -0.677 7.486 8.250 0.181 0.195 0.484 163 G N 2.079 110.975 108.800 0.160 0.000 2.162 163 G HA2 -0.373 nan 3.960 nan 0.000 0.260 163 G HA3 -0.373 nan 3.960 nan 0.000 0.260 163 G C 0.789 175.781 174.900 0.153 0.000 0.976 163 G CA 1.418 46.608 45.100 0.150 0.000 0.655 163 G HN 0.709 9.097 8.290 0.165 0.000 0.533 164 S N -0.116 115.711 115.700 0.212 0.000 2.540 164 S HA 0.067 nan 4.470 nan 0.000 0.218 164 S C -0.680 174.143 174.600 0.371 0.000 0.977 164 S CA 0.444 58.803 58.200 0.266 0.000 0.918 164 S CB 0.570 63.931 63.200 0.268 0.000 0.806 164 S HN -0.461 7.942 8.310 0.252 0.058 0.496 165 S N -0.296 115.506 115.700 0.171 0.000 2.537 165 S HA -0.064 nan 4.470 nan 0.000 0.286 165 S C 0.865 175.522 174.600 0.095 0.000 1.299 165 S CA 0.402 58.525 58.200 -0.129 0.000 1.067 165 S CB -0.548 62.505 63.200 -0.245 0.000 0.864 165 S HN -0.434 7.975 8.310 0.164 0.000 0.494 166 G N 3.990 112.857 108.800 0.111 0.000 2.284 166 G HA2 -0.325 nan 3.960 nan 0.000 0.201 166 G HA3 -0.325 nan 3.960 nan 0.000 0.201 166 G C -0.426 174.601 174.900 0.211 0.000 0.998 166 G CA -0.189 45.022 45.100 0.185 0.000 0.651 166 G HN 0.632 8.976 8.290 0.090 0.000 0.489 167 G N 1.174 110.121 108.800 0.245 0.000 2.651 167 G HA2 0.350 nan 3.960 nan 0.000 0.260 167 G HA3 0.350 nan 3.960 nan 0.000 0.260 167 G C -2.702 172.304 174.900 0.177 0.000 1.216 167 G CA -1.735 43.486 45.100 0.202 0.000 0.913 167 G HN -0.233 8.165 8.290 0.303 0.073 0.535 168 P HA 0.514 nan 4.420 nan 0.000 0.287 168 P C -1.938 175.367 177.300 0.007 0.000 1.270 168 P CA -0.906 62.231 63.100 0.062 0.000 0.844 168 P CB 1.805 33.539 31.700 0.056 0.000 1.068 169 L N 1.136 122.320 121.223 -0.065 0.000 2.324 169 L HA 0.511 nan 4.340 nan 0.000 0.274 169 L C -1.298 175.507 176.870 -0.108 0.000 1.012 169 L CA -1.095 53.645 54.840 -0.167 0.000 0.859 169 L CB 1.440 43.237 42.059 -0.436 0.000 1.224 169 L HN 0.185 8.376 8.230 -0.064 0.000 0.429 170 L N 2.498 123.718 121.223 -0.006 0.000 2.334 170 L HA 0.621 nan 4.340 nan 0.000 0.277 170 L C -0.328 176.621 176.870 0.132 0.000 1.075 170 L CA -1.271 53.609 54.840 0.067 0.000 0.804 170 L CB 1.011 43.128 42.059 0.097 0.000 1.174 170 L HN 0.773 8.920 8.230 0.021 0.096 0.438 171 C N 0.664 120.025 119.300 0.102 0.000 2.411 171 C HA 0.382 nan 4.460 nan 0.000 0.358 171 C C 0.078 175.174 174.990 0.176 0.000 1.349 171 C CA -2.412 56.674 59.018 0.113 0.000 2.326 171 C CB -0.873 26.889 27.740 0.036 0.000 2.166 171 C HN 0.521 8.799 8.230 0.080 0.000 0.609 172 P HA -0.138 nan 4.420 nan 0.000 0.223 172 P C -0.415 176.838 177.300 -0.079 0.000 1.144 172 P CA 2.560 65.713 63.100 0.088 0.000 0.783 172 P CB -0.327 31.428 31.700 0.092 0.000 0.771 173 T N -5.927 108.546 114.554 -0.136 0.000 3.086 173 T HA 0.228 nan 4.350 nan 0.000 0.250 173 T C 0.493 175.068 174.700 -0.208 0.000 1.074 173 T CA -1.013 60.928 62.100 -0.265 0.000 0.988 173 T CB 0.153 68.702 68.868 -0.533 0.000 0.988 173 T HN -0.612 7.506 8.240 -0.115 0.053 0.530 174 G N 0.087 108.844 108.800 -0.073 0.000 2.143 174 G HA2 -0.396 nan 3.960 nan 0.000 0.249 174 G HA3 -0.396 nan 3.960 nan 0.000 0.249 174 G C -0.424 174.591 174.900 0.192 0.000 0.981 174 G CA 0.311 45.436 45.100 0.042 0.000 0.665 174 G HN -0.233 7.852 8.290 -0.060 0.170 0.528 175 H N 0.398 119.475 119.070 0.012 0.000 2.481 175 H HA 0.021 nan 4.556 nan 0.000 0.339 175 H C -1.034 174.296 175.328 0.004 0.000 1.131 175 H CA -1.674 54.380 56.048 0.010 0.000 1.301 175 H CB 1.387 31.155 29.762 0.010 0.000 1.476 175 H HN -0.904 7.361 8.280 0.054 0.048 0.529 176 A N 2.503 125.389 122.820 0.109 0.000 2.522 176 A HA -0.044 nan 4.320 nan 0.000 0.256 176 A C -0.295 177.298 177.584 0.015 0.000 1.086 176 A CA 1.288 53.347 52.037 0.038 0.000 0.763 176 A CB 0.052 19.058 19.000 0.010 0.000 1.024 176 A HN 0.579 8.685 8.150 0.081 0.093 0.502 177 V N 2.910 122.804 119.914 -0.034 0.000 2.795 177 V HA 0.201 nan 4.120 nan 0.000 0.243 177 V C -0.050 176.007 176.094 -0.062 0.000 1.069 177 V CA 1.357 63.620 62.300 -0.061 0.000 1.089 177 V CB 0.790 32.521 31.823 -0.153 0.000 0.756 177 V HN 0.829 8.988 8.190 -0.052 0.000 0.471 178 G N -4.523 104.204 108.800 -0.123 0.000 2.441 178 G HA2 0.329 nan 3.960 nan 0.000 0.294 178 G HA3 0.329 nan 3.960 nan 0.000 0.294 178 G C -3.698 171.202 174.900 0.000 0.000 1.393 178 G CA 0.521 45.622 45.100 0.001 0.000 0.796 178 G HN -0.765 7.434 8.290 -0.152 0.000 0.494 179 L N -0.242 121.047 121.223 0.110 0.000 2.282 179 L HA 0.702 nan 4.340 nan 0.000 0.288 179 L C -1.044 175.986 176.870 0.268 0.000 1.033 179 L CA -1.741 53.183 54.840 0.139 0.000 0.807 179 L CB 2.239 44.355 42.059 0.095 0.000 1.209 179 L HN 0.447 8.661 8.230 0.157 0.110 0.423 180 F N 6.325 126.333 119.950 0.096 0.000 2.557 180 F HA -0.026 nan 4.527 nan 0.000 0.384 180 F C -0.989 174.908 175.800 0.163 0.000 1.057 180 F CA -0.206 57.876 58.000 0.137 0.000 1.169 180 F CB 0.604 39.659 39.000 0.092 0.000 1.070 180 F HN 0.826 9.223 8.300 0.337 0.106 0.554 181 R N 7.981 128.496 120.500 0.025 0.000 2.074 181 R HA 0.060 nan 4.340 nan 0.000 0.218 181 R C -1.090 175.021 176.300 -0.316 0.000 1.137 181 R CA 0.934 56.972 56.100 -0.102 0.000 0.998 181 R CB 1.917 32.245 30.300 0.047 0.000 0.895 181 R HN 0.726 9.114 8.270 0.361 0.099 0.442 182 A N -2.650 119.984 122.820 -0.309 0.000 2.612 182 A HA 0.209 nan 4.320 nan 0.000 0.293 182 A C -2.731 174.963 177.584 0.182 0.000 1.075 182 A CA -0.461 51.438 52.037 -0.230 0.000 0.680 182 A CB 3.132 22.063 19.000 -0.115 0.000 1.279 182 A HN -0.255 7.775 8.150 -0.025 0.106 0.411 183 A N 0.448 123.407 122.820 0.230 0.000 2.320 183 A HA 0.459 nan 4.320 nan 0.000 0.287 183 A C -0.440 177.245 177.584 0.168 0.000 1.181 183 A CA -0.951 51.292 52.037 0.343 0.000 0.831 183 A CB 0.450 19.650 19.000 0.334 0.000 1.102 183 A HN 0.187 8.382 8.150 0.076 0.000 0.513 184 V N 5.484 125.489 119.914 0.153 0.000 2.320 184 V HA 0.202 nan 4.120 nan 0.000 0.265 184 V C -1.177 174.962 176.094 0.074 0.000 1.048 184 V CA -0.231 62.122 62.300 0.089 0.000 0.865 184 V CB -0.780 31.089 31.823 0.078 0.000 1.043 184 V HN -0.058 8.245 8.190 0.189 0.000 0.474 185 C N 4.354 123.690 119.300 0.060 0.000 2.614 185 C HA 0.707 nan 4.460 nan 0.000 0.320 185 C C 0.335 175.346 174.990 0.035 0.000 1.200 185 C CA -1.770 57.279 59.018 0.051 0.000 1.700 185 C CB 2.279 30.056 27.740 0.062 0.000 2.275 185 C HN 0.264 8.526 8.230 0.053 0.000 0.492 186 T N 2.016 116.588 114.554 0.030 0.000 3.241 186 T HA 0.199 nan 4.350 nan 0.000 0.191 186 T C 0.725 175.437 174.700 0.021 0.000 0.706 186 T CA 0.025 62.138 62.100 0.021 0.000 2.251 186 T CB 0.237 69.115 68.868 0.017 0.000 2.592 186 T HN 0.240 8.499 8.240 0.032 0.000 0.351 187 R N 3.005 123.516 120.500 0.018 0.000 4.860 187 R HA -0.209 nan 4.340 nan 0.000 0.191 187 R C 0.090 176.403 176.300 0.021 0.000 1.936 187 R CA 0.140 56.250 56.100 0.017 0.000 1.609 187 R CB -1.721 28.587 30.300 0.013 0.000 1.392 187 R HN 0.428 8.708 8.270 0.016 0.000 0.844 188 G N -1.588 107.229 108.800 0.028 0.000 2.225 188 G HA2 -0.378 nan 3.960 nan 0.000 0.254 188 G HA3 -0.378 nan 3.960 nan 0.000 0.254 188 G C -1.923 173.002 174.900 0.041 0.000 0.988 188 G CA 0.156 45.277 45.100 0.035 0.000 0.625 188 G HN 0.194 8.429 8.290 0.029 0.072 0.527 189 V N 1.697 121.632 119.914 0.035 0.000 2.370 189 V HA 0.334 nan 4.120 nan 0.000 0.279 189 V C -1.304 174.817 176.094 0.045 0.000 1.029 189 V CA -1.900 60.421 62.300 0.035 0.000 0.870 189 V CB 0.449 32.284 31.823 0.020 0.000 0.984 189 V HN -0.591 7.528 8.190 0.029 0.088 0.451 190 A N 7.741 130.598 122.820 0.062 0.000 2.396 190 A HA 0.301 nan 4.320 nan 0.000 0.279 190 A C -0.567 177.048 177.584 0.051 0.000 1.165 190 A CA -0.115 51.966 52.037 0.074 0.000 0.824 190 A CB 0.311 19.374 19.000 0.105 0.000 1.100 190 A HN 0.948 9.139 8.150 0.068 0.000 0.516 191 K N 2.887 123.314 120.400 0.045 0.000 2.399 191 K HA 0.274 nan 4.320 nan 0.000 0.196 191 K C -0.579 176.040 176.600 0.032 0.000 1.103 191 K CA 0.698 57.002 56.287 0.029 0.000 0.986 191 K CB 1.842 34.356 32.500 0.022 0.000 0.952 191 K HN -0.050 8.231 8.250 0.051 0.000 0.541 192 A N -2.114 120.737 122.820 0.051 0.000 2.530 192 A HA 0.836 nan 4.320 nan 0.000 0.288 192 A C -2.235 175.412 177.584 0.104 0.000 1.172 192 A CA -1.579 50.496 52.037 0.063 0.000 0.733 192 A CB 3.560 22.596 19.000 0.059 0.000 1.320 192 A HN -0.578 7.610 8.150 0.062 0.000 0.419 193 V N -2.262 117.737 119.914 0.142 0.000 2.841 193 V HA 0.571 nan 4.120 nan 0.000 0.310 193 V C -2.418 173.869 176.094 0.321 0.000 1.090 193 V CA -0.778 61.676 62.300 0.257 0.000 0.930 193 V CB 4.322 36.214 31.823 0.114 0.000 1.014 193 V HN 0.553 8.822 8.190 0.131 0.000 0.425 194 D N 4.838 125.470 120.400 0.386 0.000 2.192 194 D HA 0.785 nan 4.640 nan 0.000 0.246 194 D C -2.081 174.436 176.300 0.363 0.000 1.042 194 D CA -1.644 52.489 54.000 0.222 0.000 0.847 194 D CB 3.183 44.047 40.800 0.106 0.000 1.186 194 D HN 0.531 9.132 8.370 0.540 0.094 0.461 195 F N -0.745 119.274 119.950 0.115 0.000 2.685 195 F HA 0.836 nan 4.527 nan 0.000 0.315 195 F C -2.147 173.673 175.800 0.033 0.000 1.126 195 F CA -2.213 55.851 58.000 0.106 0.000 0.950 195 F CB 3.459 42.543 39.000 0.140 0.000 1.360 195 F HN 0.188 8.334 8.300 -0.258 0.000 0.469 196 I N 0.627 121.372 120.570 0.290 0.000 2.330 196 I HA 0.395 nan 4.170 nan 0.000 0.286 196 I C -1.418 174.819 176.117 0.200 0.000 1.025 196 I CA -3.348 58.016 61.300 0.108 0.000 1.197 196 I CB 0.595 38.613 38.000 0.030 0.000 1.358 196 I HN 0.680 9.015 8.210 0.388 0.108 0.467 197 P HA 0.072 nan 4.420 nan 0.000 0.269 197 P C 0.962 178.259 177.300 -0.006 0.000 1.215 197 P CA -0.213 62.990 63.100 0.172 0.000 0.780 197 P CB 0.113 31.869 31.700 0.095 0.000 0.898 198 V N -3.649 116.249 119.914 -0.025 0.000 2.568 198 V HA -0.423 nan 4.120 nan 0.000 0.253 198 V C 1.770 177.776 176.094 -0.146 0.000 1.072 198 V CA 3.565 65.787 62.300 -0.129 0.000 1.084 198 V CB -1.007 30.764 31.823 -0.088 0.000 0.676 198 V HN 0.075 8.286 8.190 0.035 0.000 0.469 199 E N -0.031 120.119 120.200 -0.084 0.000 2.118 199 E HA -0.437 nan 4.350 nan 0.000 0.195 199 E C 2.107 178.634 176.600 -0.122 0.000 0.992 199 E CA 3.627 59.978 56.400 -0.082 0.000 0.804 199 E CB -0.993 28.680 29.700 -0.046 0.000 0.741 199 E HN 0.268 8.575 8.360 -0.042 0.029 0.458 200 N N -0.120 118.493 118.700 -0.145 0.000 2.084 200 N HA -0.303 nan 4.740 nan 0.000 0.190 200 N C 2.089 177.431 175.510 -0.281 0.000 1.030 200 N CA 2.963 55.909 53.050 -0.173 0.000 0.849 200 N CB 0.034 38.426 38.487 -0.157 0.000 1.012 200 N HN -0.405 7.777 8.380 -0.125 0.123 0.423 201 L N -0.110 120.835 121.223 -0.463 0.000 1.989 201 L HA -0.402 nan 4.340 nan 0.000 0.211 201 L C 1.954 178.555 176.870 -0.449 0.000 1.071 201 L CA 3.632 57.954 54.840 -0.863 0.000 0.749 201 L CB -0.593 40.696 42.059 -1.283 0.000 0.890 201 L HN -0.620 7.363 8.230 -0.412 0.000 0.431 202 E N -1.855 118.183 120.200 -0.270 0.000 2.070 202 E HA -0.421 nan 4.350 nan 0.000 0.197 202 E C 2.520 179.065 176.600 -0.091 0.000 1.004 202 E CA 3.157 59.483 56.400 -0.123 0.000 0.805 202 E CB -0.139 29.509 29.700 -0.086 0.000 0.744 202 E HN 0.248 8.438 8.360 -0.283 0.000 0.451 203 T N -5.507 108.986 114.554 -0.101 0.000 2.777 203 T HA -0.132 nan 4.350 nan 0.000 0.266 203 T C 2.132 176.794 174.700 -0.063 0.000 1.040 203 T CA 3.064 65.125 62.100 -0.064 0.000 1.141 203 T CB -0.180 68.652 68.868 -0.060 0.000 0.868 203 T HN -0.026 8.140 8.240 -0.124 0.000 0.444 204 T N 4.230 118.718 114.554 -0.109 0.000 2.803 204 T HA -0.274 nan 4.350 nan 0.000 0.269 204 T C 2.204 176.792 174.700 -0.186 0.000 1.052 204 T CA 3.954 65.992 62.100 -0.103 0.000 1.136 204 T CB -0.501 68.304 68.868 -0.105 0.000 0.864 204 T HN 0.173 8.323 8.240 -0.151 0.000 0.467 205 M N 0.236 119.716 119.600 -0.200 0.000 2.888 205 M HA -0.093 nan 4.480 nan 0.000 0.216 205 M C -1.283 175.054 176.300 0.062 0.000 1.291 205 M CA 0.494 55.713 55.300 -0.135 0.000 1.105 205 M CB -1.515 31.078 32.600 -0.010 0.000 1.581 205 M HN -0.388 7.690 8.290 -0.145 0.124 0.439 206 R N 0.000 120.541 120.500 0.069 0.000 2.786 206 R HA 0.000 nan 4.340 nan 0.000 0.208 206 R CA 0.000 56.144 56.100 0.073 0.000 0.921 206 R CB 0.000 30.322 30.300 0.036 0.000 0.687 206 R HN 0.000 8.193 8.270 0.056 0.110 0.535