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 2p59_1_A DATA FIRST_RESID 55 DATA SEQUENCE VEGEVQIVST ATQTFLATCI NGVCWTVYHG AGTRTIASPK GPVIQMYTNV DATA SEQUENCE DQDLVGWPAP QGSRSLTPCT CGSSDLYLVT RHADVIPVRR RGDSRGSLLS DATA SEQUENCE PRPISYLKGS SGGPLLCPAG HAVGLFRAAV CTRGVAKAVD FIPVENLETT DATA SEQUENCE M 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 0.000 176.091 176.094 -0.005 0.000 1.182 55 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 55 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 56 E N 2.234 122.433 120.200 -0.002 0.000 2.202 56 E HA 0.726 5.076 4.350 -0.000 0.000 0.272 56 E C 0.155 176.756 176.600 0.001 0.000 0.951 56 E CA -0.636 55.762 56.400 -0.003 0.000 0.813 56 E CB 2.736 32.436 29.700 -0.000 0.000 1.151 56 E HN 0.822 nan 8.360 nan 0.000 0.398 57 G N 1.059 109.859 108.800 -0.001 0.000 2.416 57 G HA2 0.237 4.197 3.960 -0.000 0.000 0.329 57 G HA3 0.237 4.197 3.960 -0.000 0.000 0.329 57 G C -0.015 174.893 174.900 0.014 0.000 1.173 57 G CA -0.379 44.724 45.100 0.004 0.000 0.929 57 G HN 0.411 nan 8.290 nan 0.000 0.475 58 E N 0.114 120.328 120.200 0.024 0.000 2.170 58 E HA 0.039 4.388 4.350 -0.000 0.000 0.191 58 E C 0.776 177.406 176.600 0.049 0.000 0.981 58 E CA 0.467 56.891 56.400 0.040 0.000 0.830 58 E CB 0.400 30.129 29.700 0.047 0.000 0.775 58 E HN 0.215 nan 8.360 nan 0.000 0.470 59 V N 3.520 123.456 119.914 0.036 0.000 2.334 59 V HA 0.157 4.277 4.120 -0.000 0.000 0.281 59 V C -0.506 175.594 176.094 0.010 0.000 1.016 59 V CA -0.810 61.513 62.300 0.039 0.000 0.832 59 V CB 1.132 32.977 31.823 0.037 0.000 0.999 59 V HN 0.129 nan 8.190 nan 0.000 0.439 60 Q N 5.400 125.203 119.800 0.004 0.000 2.230 60 Q HA 0.552 4.892 4.340 -0.000 0.000 0.253 60 Q C -0.640 175.320 176.000 -0.066 0.000 0.919 60 Q CA -0.642 55.138 55.803 -0.038 0.000 0.908 60 Q CB 2.264 30.967 28.738 -0.058 0.000 1.245 60 Q HN 0.665 nan 8.270 nan 0.000 0.437 61 I N 3.071 123.585 120.570 -0.093 0.000 2.281 61 I HA 0.150 4.320 4.170 -0.000 0.000 0.293 61 I C 0.636 176.636 176.117 -0.195 0.000 1.085 61 I CA -0.805 60.418 61.300 -0.128 0.000 1.257 61 I CB 0.583 38.519 38.000 -0.107 0.000 1.430 61 I HN 0.476 nan 8.210 nan 0.000 0.489 62 V N 2.525 122.252 119.914 -0.311 0.000 3.336 62 V HA 0.769 4.889 4.120 -0.000 0.000 0.314 62 V C 0.007 175.803 176.094 -0.497 0.000 1.088 62 V CA -0.453 61.589 62.300 -0.430 0.000 1.033 62 V CB 1.887 33.370 31.823 -0.568 0.000 1.181 62 V HN 0.676 nan 8.190 nan 0.000 0.449 63 S N -0.438 115.004 115.700 -0.429 0.000 2.590 63 S HA 0.495 4.965 4.470 -0.000 0.000 0.286 63 S C -0.551 173.997 174.600 -0.087 0.000 1.147 63 S CA -0.293 57.776 58.200 -0.217 0.000 0.963 63 S CB 1.348 64.467 63.200 -0.134 0.000 1.124 63 S HN 1.174 nan 8.310 nan 0.000 0.458 64 T N 3.103 117.695 114.554 0.065 0.000 2.897 64 T HA 0.614 4.964 4.350 -0.000 0.000 0.278 64 T C 1.722 176.459 174.700 0.061 0.000 0.981 64 T CA 0.095 62.257 62.100 0.103 0.000 0.973 64 T CB 1.187 70.176 68.868 0.203 0.000 1.092 64 T HN 0.843 nan 8.240 nan 0.000 0.543 65 A N 0.680 123.528 122.820 0.046 0.000 1.978 65 A HA -0.071 4.249 4.320 -0.000 0.000 0.220 65 A C 2.089 179.698 177.584 0.041 0.000 1.170 65 A CA 2.155 54.211 52.037 0.031 0.000 0.636 65 A CB -0.895 18.119 19.000 0.024 0.000 0.810 65 A HN 0.862 nan 8.150 nan 0.000 0.448 66 T N -4.506 110.082 114.554 0.057 0.000 3.044 66 T HA 0.423 4.773 4.350 -0.000 0.000 0.260 66 T C 0.134 174.877 174.700 0.072 0.000 1.019 66 T CA 0.198 62.330 62.100 0.053 0.000 0.921 66 T CB 0.107 69.000 68.868 0.041 0.000 1.053 66 T HN 0.474 nan 8.240 nan 0.000 0.533 67 Q N -0.039 119.826 119.800 0.108 0.000 2.594 67 Q HA 0.443 4.783 4.340 -0.000 0.000 0.278 67 Q C -2.119 174.028 176.000 0.245 0.000 0.961 67 Q CA -0.473 55.424 55.803 0.156 0.000 0.844 67 Q CB 2.168 30.987 28.738 0.135 0.000 1.475 67 Q HN 0.202 nan 8.270 nan 0.000 0.389 68 T N 2.632 117.349 114.554 0.271 0.000 2.921 68 T HA 0.813 5.163 4.350 -0.000 0.000 0.297 68 T C -1.290 173.624 174.700 0.356 0.000 1.013 68 T CA -0.274 61.962 62.100 0.226 0.000 0.990 68 T CB 0.452 69.358 68.868 0.063 0.000 1.023 68 T HN 0.472 nan 8.240 nan 0.000 0.447 69 F N 2.723 122.674 119.950 0.000 0.000 3.205 69 F HA 0.836 5.363 4.527 -0.000 0.000 0.336 69 F C -1.631 174.175 175.800 0.010 0.000 1.255 69 F CA -1.543 56.460 58.000 0.005 0.000 0.998 69 F CB 1.010 40.002 39.000 -0.012 0.000 1.531 69 F HN 0.368 nan 8.300 nan 0.000 0.521 70 L N 0.904 122.204 121.223 0.127 0.000 2.301 70 L HA 0.908 5.248 4.340 -0.000 0.000 0.264 70 L C -0.754 176.183 176.870 0.112 0.000 1.016 70 L CA -1.290 53.569 54.840 0.031 0.000 0.821 70 L CB 1.973 44.083 42.059 0.085 0.000 1.346 70 L HN 0.885 nan 8.230 nan 0.000 0.429 71 A N 0.149 123.019 122.820 0.083 0.000 2.401 71 A HA 0.850 5.170 4.320 -0.000 0.000 0.310 71 A C -0.781 176.902 177.584 0.166 0.000 1.075 71 A CA -0.448 51.700 52.037 0.184 0.000 0.746 71 A CB 1.750 20.872 19.000 0.205 0.000 1.277 71 A HN 0.599 nan 8.150 nan 0.000 0.425 72 T N 0.928 115.618 114.554 0.227 0.000 2.807 72 T HA 0.405 4.755 4.350 -0.000 0.000 0.279 72 T C -0.611 174.247 174.700 0.263 0.000 0.993 72 T CA -0.172 62.052 62.100 0.207 0.000 0.970 72 T CB 0.798 69.785 68.868 0.197 0.000 0.950 72 T HN 0.657 nan 8.240 nan 0.000 0.441 73 C N 4.575 123.987 119.300 0.188 0.000 2.303 73 C HA 0.586 5.046 4.460 -0.000 0.000 0.341 73 C C 0.168 175.292 174.990 0.222 0.000 1.244 73 C CA -0.712 58.414 59.018 0.179 0.000 1.765 73 C CB -1.736 26.061 27.740 0.096 0.000 2.379 73 C HN 0.706 nan 8.230 nan 0.000 0.530 74 I N 4.537 125.321 120.570 0.357 0.000 2.499 74 I HA 0.296 4.466 4.170 -0.000 0.000 0.288 74 I C -0.401 175.915 176.117 0.332 0.000 1.048 74 I CA -0.384 61.107 61.300 0.318 0.000 1.062 74 I CB 1.615 39.789 38.000 0.290 0.000 1.238 74 I HN 0.612 nan 8.210 nan 0.000 0.426 75 N N 4.686 123.495 118.700 0.181 0.000 2.727 75 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 75 N C 0.871 176.461 175.510 0.132 0.000 1.048 75 N CA 1.457 54.594 53.050 0.147 0.000 0.714 75 N CB -1.034 37.553 38.487 0.167 0.000 0.959 75 N HN 1.183 nan 8.380 nan 0.000 0.544 76 G N -3.388 105.469 108.800 0.095 0.000 2.234 76 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 76 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 76 G C 0.087 174.990 174.900 0.006 0.000 0.987 76 G CA 0.384 45.515 45.100 0.051 0.000 0.625 76 G HN 0.552 nan 8.290 nan 0.000 0.532 77 V N 0.712 120.602 119.914 -0.039 0.000 2.539 77 V HA 0.543 4.663 4.120 -0.000 0.000 0.292 77 V C 1.012 176.896 176.094 -0.351 0.000 1.045 77 V CA -0.318 61.784 62.300 -0.330 0.000 0.945 77 V CB 1.674 32.979 31.823 -0.864 0.000 0.993 77 V HN 0.647 nan 8.190 nan 0.000 0.464 78 C N 6.405 125.553 119.300 -0.254 0.000 2.200 78 C HA 0.550 5.010 4.460 -0.000 0.000 0.328 78 C C -0.317 174.677 174.990 0.007 0.000 1.148 78 C CA -1.063 57.945 59.018 -0.016 0.000 1.624 78 C CB -1.582 26.246 27.740 0.146 0.000 2.167 78 C HN 0.809 nan 8.230 nan 0.000 0.484 79 W N 4.056 125.460 121.300 0.174 0.000 2.375 79 W HA 0.660 5.320 4.660 -0.000 0.000 0.336 79 W C 0.754 177.366 176.519 0.154 0.000 1.160 79 W CA -0.059 57.355 57.345 0.114 0.000 1.266 79 W CB 1.230 30.725 29.460 0.058 0.000 1.195 79 W HN 0.683 nan 8.180 nan 0.000 0.599 80 T N -0.765 114.013 114.554 0.373 0.000 2.658 80 T HA 0.366 4.716 4.350 -0.000 0.000 0.305 80 T C -1.489 173.306 174.700 0.158 0.000 1.551 80 T CA -0.777 61.505 62.100 0.302 0.000 0.985 80 T CB 0.194 69.337 68.868 0.458 0.000 1.731 80 T HN 0.545 nan 8.240 nan 0.000 0.486 81 V N 2.337 122.277 119.914 0.044 0.000 2.546 81 V HA 0.482 4.602 4.120 -0.000 0.000 0.284 81 V C 1.113 177.059 176.094 -0.246 0.000 1.050 81 V CA -0.345 61.851 62.300 -0.174 0.000 0.981 81 V CB 0.590 32.097 31.823 -0.527 0.000 0.990 81 V HN 0.926 nan 8.190 nan 0.000 0.474 82 Y N 4.611 124.799 120.300 -0.186 0.000 2.274 82 Y HA -0.208 4.342 4.550 -0.000 0.000 0.290 82 Y C 2.410 178.219 175.900 -0.152 0.000 1.145 82 Y CA 2.339 60.361 58.100 -0.130 0.000 1.203 82 Y CB -0.164 38.267 38.460 -0.048 0.000 0.984 82 Y HN 0.914 nan 8.280 nan 0.000 0.533 83 H N -2.422 116.603 119.070 -0.075 0.000 2.563 83 H HA 0.182 4.738 4.556 -0.000 0.000 0.272 83 H C 1.632 176.747 175.328 -0.355 0.000 1.005 83 H CA 0.874 56.827 56.048 -0.159 0.000 1.171 83 H CB -0.192 29.524 29.762 -0.077 0.000 1.351 83 H HN 0.476 nan 8.280 nan 0.000 0.602 84 G N 0.112 108.437 108.800 -0.791 0.000 2.798 84 G HA2 0.208 4.168 3.960 -0.000 0.000 0.200 84 G HA3 0.208 4.168 3.960 -0.000 0.000 0.200 84 G C 1.681 176.212 174.900 -0.615 0.000 1.092 84 G CA 0.406 44.813 45.100 -1.155 0.000 0.800 84 G HN 0.483 nan 8.290 nan 0.000 0.566 85 A N -0.098 122.532 122.820 -0.316 0.000 1.984 85 A HA 0.515 4.835 4.320 -0.000 0.000 0.214 85 A C 1.979 179.480 177.584 -0.138 0.000 1.173 85 A CA 1.593 53.688 52.037 0.097 0.000 0.673 85 A CB -0.724 18.440 19.000 0.273 0.000 0.830 85 A HN 1.724 nan 8.150 nan 0.000 0.453 86 G N -0.618 107.857 108.800 -0.541 0.000 2.556 86 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.283 86 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.283 86 G C 0.800 175.458 174.900 -0.403 0.000 1.177 86 G CA 1.519 46.147 45.100 -0.786 0.000 0.978 86 G HN 1.351 nan 8.290 nan 0.000 0.554 87 T N -1.075 113.408 114.554 -0.119 0.000 3.186 87 T HA 0.524 4.874 4.350 -0.000 0.000 0.257 87 T C 1.022 175.764 174.700 0.070 0.000 1.029 87 T CA 0.698 62.813 62.100 0.024 0.000 0.916 87 T CB 0.268 69.180 68.868 0.075 0.000 1.041 87 T HN 0.687 nan 8.240 nan 0.000 0.562 88 R N 2.009 122.573 120.500 0.106 0.000 2.893 88 R HA 0.355 4.695 4.340 -0.000 0.000 0.279 88 R C 0.345 176.850 176.300 0.343 0.000 1.076 88 R CA 0.323 56.537 56.100 0.190 0.000 1.203 88 R CB 0.252 30.674 30.300 0.203 0.000 1.137 88 R HN 0.479 nan 8.270 nan 0.000 0.541 89 T N -0.896 113.815 114.554 0.261 0.000 2.925 89 T HA 0.415 4.765 4.350 -0.000 0.000 0.285 89 T C 0.233 174.936 174.700 0.005 0.000 1.021 89 T CA -0.848 61.413 62.100 0.267 0.000 1.042 89 T CB 1.050 69.980 68.868 0.104 0.000 1.037 89 T HN 0.478 nan 8.240 nan 0.000 0.481 90 I N 2.087 122.387 120.570 -0.451 0.000 2.396 90 I HA 0.552 4.722 4.170 -0.000 0.000 0.292 90 I C 0.682 176.552 176.117 -0.412 0.000 0.999 90 I CA -0.825 59.980 61.300 -0.825 0.000 1.310 90 I CB 0.693 37.712 38.000 -1.634 0.000 1.404 90 I HN 1.001 nan 8.210 nan 0.000 0.496 91 A N 5.615 128.246 122.820 -0.315 0.000 2.425 91 A HA 0.517 4.837 4.320 -0.000 0.000 0.242 91 A C -0.046 177.426 177.584 -0.187 0.000 1.077 91 A CA 0.280 52.200 52.037 -0.196 0.000 0.781 91 A CB 0.258 19.163 19.000 -0.158 0.000 1.020 91 A HN 0.838 nan 8.150 nan 0.000 0.494 92 S N 0.641 116.264 115.700 -0.129 0.000 2.638 92 S HA 0.715 5.185 4.470 -0.000 0.000 0.274 92 S C -2.479 172.076 174.600 -0.076 0.000 1.157 92 S CA -0.599 57.537 58.200 -0.106 0.000 0.826 92 S CB 1.556 64.698 63.200 -0.097 0.000 1.139 92 S HN 0.456 nan 8.310 nan 0.000 0.474 93 P HA 0.154 nan 4.420 nan 0.000 0.242 93 P C 0.188 177.463 177.300 -0.042 0.000 1.197 93 P CA 0.636 63.706 63.100 -0.050 0.000 0.765 93 P CB -0.073 31.601 31.700 -0.045 0.000 0.936 94 K N -0.235 120.139 120.400 -0.043 0.000 2.478 94 K HA 0.424 4.744 4.320 -0.000 0.000 0.205 94 K C 0.614 177.194 176.600 -0.034 0.000 1.033 94 K CA 0.177 56.444 56.287 -0.035 0.000 1.091 94 K CB 0.978 33.459 32.500 -0.031 0.000 0.844 94 K HN 0.151 nan 8.250 nan 0.000 0.507 95 G N 2.909 111.685 108.800 -0.042 0.000 2.555 95 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.686 95 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.686 95 G C -3.092 171.780 174.900 -0.047 0.000 1.275 95 G CA -1.268 43.809 45.100 -0.039 0.000 0.871 95 G HN -0.102 nan 8.290 nan 0.000 0.603 96 P HA 0.430 nan 4.420 nan 0.000 0.268 96 P C -0.175 177.108 177.300 -0.029 0.000 1.205 96 P CA -0.043 63.031 63.100 -0.045 0.000 0.771 96 P CB 1.298 32.985 31.700 -0.021 0.000 0.858 97 V N 4.751 124.639 119.914 -0.043 0.000 2.495 97 V HA 0.352 4.472 4.120 -0.000 0.000 0.298 97 V C 0.783 176.951 176.094 0.123 0.000 1.031 97 V CA -0.907 61.397 62.300 0.006 0.000 0.871 97 V CB 1.468 33.273 31.823 -0.031 0.000 0.988 97 V HN 0.469 nan 8.190 nan 0.000 0.432 98 I N 1.510 122.166 120.570 0.143 0.000 2.713 98 I HA 0.509 4.679 4.170 -0.000 0.000 0.300 98 I C 0.201 176.458 176.117 0.234 0.000 1.009 98 I CA -0.666 60.749 61.300 0.193 0.000 1.305 98 I CB 0.764 38.811 38.000 0.078 0.000 1.430 98 I HN 0.595 nan 8.210 nan 0.000 0.546 99 Q N 3.922 123.784 119.800 0.105 0.000 2.300 99 Q HA 0.110 4.450 4.340 -0.000 0.000 0.280 99 Q C 0.461 176.355 176.000 -0.176 0.000 1.033 99 Q CA 0.189 55.870 55.803 -0.204 0.000 0.903 99 Q CB 1.297 29.814 28.738 -0.368 0.000 1.195 99 Q HN 0.728 nan 8.270 nan 0.000 0.386 100 M N 1.578 121.023 119.600 -0.259 0.000 2.319 100 M HA -0.056 4.424 4.480 -0.000 0.000 0.265 100 M C -0.462 175.392 176.300 -0.743 0.000 1.068 100 M CA 1.386 56.380 55.300 -0.510 0.000 1.118 100 M CB 0.394 32.599 32.600 -0.658 0.000 1.395 100 M HN 0.530 nan 8.290 nan 0.000 0.435 101 Y N -1.197 119.017 120.300 -0.143 0.000 2.421 101 Y HA 0.374 4.924 4.550 -0.000 0.000 0.339 101 Y C -0.534 175.333 175.900 -0.055 0.000 0.996 101 Y CA -1.156 56.916 58.100 -0.046 0.000 1.046 101 Y CB 1.702 40.202 38.460 0.067 0.000 1.226 101 Y HN -0.267 nan 8.280 nan 0.000 0.445 102 T N 2.725 117.357 114.554 0.130 0.000 2.881 102 T HA 0.309 4.659 4.350 -0.000 0.000 0.290 102 T C -0.987 173.758 174.700 0.075 0.000 1.000 102 T CA -0.950 61.206 62.100 0.093 0.000 0.978 102 T CB 1.076 69.985 68.868 0.068 0.000 0.997 102 T HN 0.540 nan 8.240 nan 0.000 0.443 103 N N 2.999 121.723 118.700 0.040 0.000 2.726 103 N HA 0.132 4.872 4.740 -0.000 0.000 0.253 103 N C 0.906 176.336 175.510 -0.134 0.000 1.530 103 N CA -0.272 52.764 53.050 -0.022 0.000 0.772 103 N CB 0.611 39.111 38.487 0.021 0.000 1.220 103 N HN 0.315 nan 8.380 nan 0.000 0.508 104 V N 0.371 120.103 119.914 -0.304 0.000 2.546 104 V HA -0.198 3.922 4.120 -0.000 0.000 0.254 104 V C 1.807 177.716 176.094 -0.309 0.000 1.076 104 V CA 1.464 63.402 62.300 -0.603 0.000 1.087 104 V CB -0.246 31.136 31.823 -0.735 0.000 0.674 104 V HN 0.456 nan 8.190 nan 0.000 0.470 105 D N 0.164 120.455 120.400 -0.182 0.000 2.117 105 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 105 D C 2.156 178.404 176.300 -0.087 0.000 0.987 105 D CA 1.389 55.321 54.000 -0.115 0.000 0.829 105 D CB -0.059 40.691 40.800 -0.083 0.000 0.961 105 D HN 0.557 nan 8.370 nan 0.000 0.460 106 Q N -0.052 119.704 119.800 -0.074 0.000 2.247 106 Q HA 0.056 4.396 4.340 -0.000 0.000 0.204 106 Q C -0.508 175.480 176.000 -0.020 0.000 0.872 106 Q CA -0.124 55.648 55.803 -0.052 0.000 0.951 106 Q CB 0.883 29.586 28.738 -0.058 0.000 1.099 106 Q HN 0.010 nan 8.270 nan 0.000 0.501 107 D N 0.629 121.022 120.400 -0.013 0.000 2.716 107 D HA -0.177 4.463 4.640 -0.000 0.000 0.239 107 D C -1.616 174.748 176.300 0.108 0.000 1.125 107 D CA 0.478 54.527 54.000 0.083 0.000 0.681 107 D CB -0.894 39.979 40.800 0.121 0.000 1.070 107 D HN 0.206 nan 8.370 nan 0.000 0.432 108 L N 0.220 121.505 121.223 0.103 0.000 2.438 108 L HA 0.712 5.051 4.340 -0.000 0.000 0.270 108 L C -0.875 176.096 176.870 0.168 0.000 0.972 108 L CA -0.772 54.141 54.840 0.122 0.000 0.831 108 L CB 2.047 44.142 42.059 0.060 0.000 1.273 108 L HN 0.035 nan 8.230 nan 0.000 0.405 109 V N 1.106 121.099 119.914 0.132 0.000 3.001 109 V HA 1.099 5.219 4.120 -0.000 0.000 0.314 109 V C -0.209 175.850 176.094 -0.059 0.000 1.099 109 V CA -0.108 62.175 62.300 -0.027 0.000 0.989 109 V CB 1.619 33.249 31.823 -0.322 0.000 1.040 109 V HN 1.020 nan 8.190 nan 0.000 0.434 110 G N 1.549 110.179 108.800 -0.283 0.000 2.741 110 G HA2 0.579 4.539 3.960 -0.000 0.000 0.293 110 G HA3 0.579 4.539 3.960 -0.000 0.000 0.293 110 G C -1.238 173.392 174.900 -0.449 0.000 1.457 110 G CA -0.555 44.239 45.100 -0.511 0.000 1.098 110 G HN 0.722 nan 8.290 nan 0.000 0.536 111 W N 0.914 122.096 121.300 -0.196 0.000 2.481 111 W HA 0.433 5.093 4.660 -0.000 0.000 0.369 111 W C -2.250 174.152 176.519 -0.195 0.000 1.235 111 W CA -1.965 55.288 57.345 -0.154 0.000 1.344 111 W CB 1.153 30.553 29.460 -0.100 0.000 1.360 111 W HN 0.263 nan 8.180 nan 0.000 0.658 112 P HA 0.078 nan 4.420 nan 0.000 0.269 112 P C -0.392 176.921 177.300 0.022 0.000 1.209 112 P CA 0.194 63.309 63.100 0.024 0.000 0.776 112 P CB 0.356 32.064 31.700 0.013 0.000 0.876 113 A N 5.136 127.953 122.820 -0.004 0.000 2.488 113 A HA 0.351 4.671 4.320 -0.000 0.000 0.249 113 A C -1.664 175.908 177.584 -0.020 0.000 1.083 113 A CA -0.771 51.264 52.037 -0.005 0.000 0.768 113 A CB -1.139 17.862 19.000 0.002 0.000 1.017 113 A HN 0.432 nan 8.150 nan 0.000 0.496 114 P HA 0.132 nan 4.420 nan 0.000 0.274 114 P C -0.629 176.644 177.300 -0.044 0.000 1.260 114 P CA -0.312 62.751 63.100 -0.062 0.000 0.793 114 P CB 0.382 32.024 31.700 -0.097 0.000 1.048 115 Q N -0.635 119.137 119.800 -0.047 0.000 2.392 115 Q HA 0.380 4.720 4.340 -0.000 0.000 0.262 115 Q C 0.995 176.973 176.000 -0.036 0.000 1.003 115 Q CA 0.370 56.151 55.803 -0.036 0.000 0.888 115 Q CB -0.174 28.542 28.738 -0.037 0.000 1.260 115 Q HN 0.859 nan 8.270 nan 0.000 0.435 116 G N 0.987 109.772 108.800 -0.026 0.000 2.137 116 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.237 116 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.237 116 G C -0.046 174.843 174.900 -0.018 0.000 1.002 116 G CA 0.249 45.335 45.100 -0.023 0.000 0.702 116 G HN 0.791 nan 8.290 nan 0.000 0.515 117 S N -1.417 114.275 115.700 -0.013 0.000 2.634 117 S HA 0.872 5.342 4.470 -0.000 0.000 0.296 117 S C -0.476 174.128 174.600 0.007 0.000 1.104 117 S CA -0.518 57.681 58.200 -0.002 0.000 0.920 117 S CB 2.876 66.076 63.200 -0.001 0.000 1.111 117 S HN 0.931 nan 8.310 nan 0.000 0.493 118 R N 0.770 121.280 120.500 0.017 0.000 2.533 118 R HA 0.511 4.851 4.340 -0.000 0.000 0.288 118 R C -1.196 175.124 176.300 0.033 0.000 1.039 118 R CA -0.254 55.858 56.100 0.020 0.000 0.909 118 R CB 1.924 32.234 30.300 0.017 0.000 1.195 118 R HN 0.756 nan 8.270 nan 0.000 0.438 119 S N 3.722 119.444 115.700 0.037 0.000 2.580 119 S HA 0.312 4.782 4.470 -0.000 0.000 0.274 119 S C 0.080 174.708 174.600 0.045 0.000 1.329 119 S CA -0.483 57.750 58.200 0.055 0.000 1.036 119 S CB 0.718 63.953 63.200 0.059 0.000 0.919 119 S HN 0.438 nan 8.310 nan 0.000 0.515 120 L N 2.139 123.399 121.223 0.062 0.000 2.399 120 L HA 0.328 4.667 4.340 -0.000 0.000 0.266 120 L C 0.415 177.286 176.870 0.002 0.000 1.114 120 L CA -0.401 54.463 54.840 0.040 0.000 0.804 120 L CB 1.190 43.288 42.059 0.064 0.000 1.146 120 L HN 0.562 nan 8.230 nan 0.000 0.451 121 T N 3.176 117.684 114.554 -0.076 0.000 2.845 121 T HA 0.304 4.654 4.350 -0.000 0.000 0.288 121 T C -2.416 172.207 174.700 -0.129 0.000 0.980 121 T CA -1.116 60.878 62.100 -0.177 0.000 1.071 121 T CB 1.252 69.845 68.868 -0.459 0.000 0.941 121 T HN 0.315 nan 8.240 nan 0.000 0.487 122 P HA 0.158 nan 4.420 nan 0.000 0.271 122 P C 0.003 177.311 177.300 0.014 0.000 1.216 122 P CA -0.636 62.449 63.100 -0.025 0.000 0.771 122 P CB 0.277 31.963 31.700 -0.023 0.000 0.864 123 C N 3.380 122.723 119.300 0.071 0.000 2.676 123 C HA 0.237 4.697 4.460 -0.000 0.000 0.416 123 C C 1.673 176.722 174.990 0.098 0.000 1.299 123 C CA 1.166 60.264 59.018 0.134 0.000 2.048 123 C CB -1.011 26.784 27.740 0.092 0.000 2.713 123 C HN 0.817 nan 8.230 nan 0.000 0.624 124 T N 0.102 114.732 114.554 0.126 0.000 3.130 124 T HA 0.060 4.410 4.350 -0.000 0.000 0.288 124 T C 1.024 175.762 174.700 0.063 0.000 0.936 124 T CA 0.468 62.615 62.100 0.079 0.000 0.897 124 T CB -0.881 68.033 68.868 0.077 0.000 1.178 124 T HN 0.781 nan 8.240 nan 0.000 0.543 125 C N 1.452 120.789 119.300 0.062 0.000 2.432 125 C HA 0.489 4.949 4.460 -0.000 0.000 0.280 125 C C 2.704 177.708 174.990 0.024 0.000 1.353 125 C CA 0.158 59.192 59.018 0.027 0.000 1.766 125 C CB -1.519 26.220 27.740 -0.002 0.000 1.924 125 C HN 0.904 nan 8.230 nan 0.000 0.509 126 G N 0.798 109.616 108.800 0.031 0.000 2.196 126 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.268 126 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.268 126 G C 0.461 175.376 174.900 0.025 0.000 0.975 126 G CA 0.771 45.888 45.100 0.028 0.000 0.648 126 G HN 0.731 nan 8.290 nan 0.000 0.538 127 S N -0.707 115.006 115.700 0.021 0.000 2.572 127 S HA 0.476 4.946 4.470 -0.000 0.000 0.267 127 S C 1.492 176.100 174.600 0.013 0.000 1.361 127 S CA 0.908 59.118 58.200 0.016 0.000 1.009 127 S CB 0.908 64.119 63.200 0.018 0.000 0.888 127 S HN 0.562 nan 8.310 nan 0.000 0.553 128 S N 1.038 116.741 115.700 0.005 0.000 2.559 128 S HA 0.213 4.683 4.470 -0.000 0.000 0.226 128 S C -0.777 173.798 174.600 -0.042 0.000 1.000 128 S CA -0.418 57.780 58.200 -0.003 0.000 0.948 128 S CB 0.108 63.310 63.200 0.004 0.000 0.870 128 S HN 0.684 nan 8.310 nan 0.000 0.497 129 D N 2.646 123.016 120.400 -0.051 0.000 2.485 129 D HA 0.313 4.953 4.640 -0.000 0.000 0.221 129 D C -0.172 175.999 176.300 -0.215 0.000 1.112 129 D CA -0.025 53.894 54.000 -0.134 0.000 0.911 129 D CB 0.884 41.652 40.800 -0.053 0.000 1.019 129 D HN 0.256 nan 8.370 nan 0.000 0.516 130 L N 1.105 122.131 121.223 -0.327 0.000 2.416 130 L HA 0.503 4.843 4.340 -0.000 0.000 0.263 130 L C -0.628 175.846 176.870 -0.662 0.000 1.065 130 L CA -0.940 53.724 54.840 -0.293 0.000 0.798 130 L CB 0.597 42.510 42.059 -0.243 0.000 1.267 130 L HN 0.214 nan 8.230 nan 0.000 0.467 131 Y N 0.404 120.653 120.300 -0.085 0.000 2.401 131 Y HA 0.430 4.980 4.550 -0.000 0.000 0.330 131 Y C -0.586 175.265 175.900 -0.082 0.000 1.071 131 Y CA -0.415 57.645 58.100 -0.066 0.000 1.049 131 Y CB 1.901 40.335 38.460 -0.044 0.000 1.239 131 Y HN 0.305 nan 8.280 nan 0.000 0.437 132 L N 4.220 125.447 121.223 0.007 0.000 2.289 132 L HA 0.770 5.110 4.340 -0.000 0.000 0.285 132 L C -1.117 175.745 176.870 -0.013 0.000 1.049 132 L CA -0.812 53.993 54.840 -0.058 0.000 0.804 132 L CB 0.773 42.716 42.059 -0.194 0.000 1.195 132 L HN 0.484 nan 8.230 nan 0.000 0.428 133 V N 3.681 123.595 119.914 0.001 0.000 2.394 133 V HA 0.378 4.498 4.120 -0.000 0.000 0.282 133 V C 0.586 176.675 176.094 -0.008 0.000 1.031 133 V CA -0.450 61.854 62.300 0.008 0.000 0.881 133 V CB 1.327 33.165 31.823 0.026 0.000 0.982 133 V HN 0.905 nan 8.190 nan 0.000 0.451 134 T N 2.074 116.602 114.554 -0.042 0.000 2.862 134 T HA 0.315 4.665 4.350 -0.000 0.000 0.276 134 T C 1.143 175.802 174.700 -0.068 0.000 0.974 134 T CA -0.505 61.558 62.100 -0.062 0.000 0.966 134 T CB 0.804 69.579 68.868 -0.155 0.000 1.072 134 T HN 0.741 nan 8.240 nan 0.000 0.538 135 R N -0.317 120.100 120.500 -0.139 0.000 2.316 135 R HA 0.001 4.341 4.340 -0.000 0.000 0.202 135 R C 0.981 177.061 176.300 -0.367 0.000 1.029 135 R CA 0.842 56.802 56.100 -0.234 0.000 1.018 135 R CB -0.533 29.604 30.300 -0.272 0.000 0.888 135 R HN 0.696 nan 8.270 nan 0.000 0.471 136 H N 0.285 119.319 119.070 -0.060 0.000 2.549 136 H HA 0.335 4.891 4.556 -0.000 0.000 0.279 136 H C 0.833 176.136 175.328 -0.041 0.000 1.018 136 H CA 0.368 56.385 56.048 -0.052 0.000 1.175 136 H CB 1.048 30.765 29.762 -0.076 0.000 1.485 136 H HN 0.391 nan 8.280 nan 0.000 0.543 137 A N 1.006 123.840 122.820 0.022 0.000 2.945 137 A HA -0.183 4.137 4.320 -0.000 0.000 0.251 137 A C -0.176 177.425 177.584 0.029 0.000 1.355 137 A CA 0.680 52.729 52.037 0.020 0.000 0.905 137 A CB -1.827 17.188 19.000 0.024 0.000 1.104 137 A HN 0.355 nan 8.150 nan 0.000 0.733 138 D N -0.204 120.208 120.400 0.019 0.000 2.345 138 D HA 0.428 5.068 4.640 -0.000 0.000 0.247 138 D C 0.220 176.541 176.300 0.035 0.000 1.108 138 D CA 0.320 54.337 54.000 0.030 0.000 0.894 138 D CB 1.432 42.207 40.800 -0.042 0.000 1.203 138 D HN 0.277 nan 8.370 nan 0.000 0.430 139 V N 3.546 123.507 119.914 0.078 0.000 2.370 139 V HA 0.343 4.463 4.120 -0.000 0.000 0.283 139 V C 0.441 176.619 176.094 0.141 0.000 1.023 139 V CA -0.640 61.718 62.300 0.097 0.000 0.857 139 V CB 1.191 33.065 31.823 0.085 0.000 0.985 139 V HN 0.341 nan 8.190 nan 0.000 0.443 140 I N 7.328 127.969 120.570 0.118 0.000 2.354 140 I HA 0.374 4.544 4.170 -0.000 0.000 0.286 140 I C -2.465 173.670 176.117 0.030 0.000 1.007 140 I CA -2.082 59.274 61.300 0.093 0.000 1.167 140 I CB 2.427 40.458 38.000 0.051 0.000 1.320 140 I HN 0.420 nan 8.210 nan 0.000 0.458 141 P HA 0.152 nan 4.420 nan 0.000 0.271 141 P C -0.892 176.269 177.300 -0.231 0.000 1.220 141 P CA -0.088 62.865 63.100 -0.245 0.000 0.768 141 P CB 0.910 32.529 31.700 -0.136 0.000 0.848 142 V N 4.162 123.879 119.914 -0.329 0.000 2.577 142 V HA 0.403 4.523 4.120 -0.000 0.000 0.303 142 V C 0.164 176.143 176.094 -0.191 0.000 1.042 142 V CA -0.814 61.369 62.300 -0.195 0.000 0.872 142 V CB 2.060 33.794 31.823 -0.147 0.000 0.998 142 V HN 0.389 nan 8.190 nan 0.000 0.423 143 R N 3.675 124.109 120.500 -0.111 0.000 2.441 143 R HA 0.428 4.768 4.340 -0.000 0.000 0.284 143 R C 0.006 176.295 176.300 -0.018 0.000 1.070 143 R CA -0.248 55.807 56.100 -0.074 0.000 1.047 143 R CB 0.601 30.872 30.300 -0.047 0.000 1.016 143 R HN 0.767 nan 8.270 nan 0.000 0.477 144 R N 3.405 123.908 120.500 0.005 0.000 2.308 144 R HA 0.216 4.556 4.340 -0.000 0.000 0.305 144 R C -0.042 176.296 176.300 0.064 0.000 1.053 144 R CA -0.392 55.755 56.100 0.080 0.000 0.957 144 R CB 0.742 31.103 30.300 0.102 0.000 1.022 144 R HN 0.630 nan 8.270 nan 0.000 0.461 145 R N 2.516 123.061 120.500 0.075 0.000 2.221 145 R HA 0.284 4.624 4.340 -0.000 0.000 0.195 145 R C 0.460 176.773 176.300 0.021 0.000 0.956 145 R CA 0.700 56.822 56.100 0.036 0.000 1.064 145 R CB 1.003 31.318 30.300 0.025 0.000 1.049 145 R HN 0.788 nan 8.270 nan 0.000 0.534 146 G N -0.417 108.393 108.800 0.017 0.000 2.721 146 G HA2 0.211 4.171 3.960 -0.000 0.000 0.296 146 G HA3 0.211 4.171 3.960 -0.000 0.000 0.296 146 G C -0.576 174.293 174.900 -0.052 0.000 1.383 146 G CA -0.480 44.605 45.100 -0.024 0.000 0.788 146 G HN -0.219 nan 8.290 nan 0.000 0.500 147 D N -0.132 120.221 120.400 -0.079 0.000 2.220 147 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 147 D C 2.054 178.177 176.300 -0.295 0.000 1.001 147 D CA 2.272 56.214 54.000 -0.096 0.000 0.875 147 D CB 0.126 40.871 40.800 -0.091 0.000 0.921 147 D HN 0.488 nan 8.370 nan 0.000 0.454 148 S N -1.825 113.553 115.700 -0.536 0.000 3.041 148 S HA 0.360 4.830 4.470 -0.000 0.000 0.250 148 S C -0.011 173.969 174.600 -1.033 0.000 0.898 148 S CA -0.864 56.625 58.200 -1.185 0.000 1.100 148 S CB 0.947 63.773 63.200 -0.623 0.000 1.149 148 S HN 0.039 nan 8.310 nan 0.000 0.540 149 R N 0.516 120.683 120.500 -0.554 0.000 2.651 149 R HA 0.817 5.157 4.340 -0.000 0.000 0.278 149 R C -0.645 175.756 176.300 0.169 0.000 1.010 149 R CA 0.170 56.203 56.100 -0.112 0.000 0.896 149 R CB 1.489 31.743 30.300 -0.077 0.000 1.211 149 R HN 0.382 nan 8.270 nan 0.000 0.456 150 G N 0.774 109.708 108.800 0.222 0.000 2.720 150 G HA2 0.448 4.408 3.960 -0.000 0.000 0.295 150 G HA3 0.448 4.408 3.960 -0.000 0.000 0.295 150 G C -1.634 173.320 174.900 0.091 0.000 1.437 150 G CA -0.565 44.640 45.100 0.175 0.000 0.886 150 G HN 0.710 nan 8.290 nan 0.000 0.509 151 S N 0.951 116.674 115.700 0.040 0.000 2.433 151 S HA 0.608 5.078 4.470 -0.000 0.000 0.310 151 S C -0.076 174.517 174.600 -0.012 0.000 1.097 151 S CA -0.736 57.474 58.200 0.017 0.000 1.103 151 S CB 1.440 64.646 63.200 0.010 0.000 0.992 151 S HN 0.512 nan 8.310 nan 0.000 0.469 152 L N 2.869 124.085 121.223 -0.012 0.000 2.543 152 L HA 0.039 4.379 4.340 -0.000 0.000 0.285 152 L C 1.335 178.187 176.870 -0.031 0.000 1.236 152 L CA 0.249 55.072 54.840 -0.029 0.000 0.871 152 L CB -0.184 41.867 42.059 -0.013 0.000 1.121 152 L HN 0.720 nan 8.230 nan 0.000 0.501 153 L N 1.186 122.383 121.223 -0.043 0.000 2.179 153 L HA 0.030 4.370 4.340 -0.000 0.000 0.208 153 L C 0.705 177.560 176.870 -0.024 0.000 1.096 153 L CA 1.223 56.041 54.840 -0.037 0.000 0.779 153 L CB -0.168 41.864 42.059 -0.045 0.000 0.922 153 L HN 0.612 nan 8.230 nan 0.000 0.443 154 S N -0.465 115.221 115.700 -0.023 0.000 2.746 154 S HA 0.409 4.879 4.470 -0.000 0.000 0.273 154 S C -2.470 172.113 174.600 -0.029 0.000 1.172 154 S CA -1.079 57.105 58.200 -0.026 0.000 1.116 154 S CB 1.451 64.632 63.200 -0.032 0.000 1.057 154 S HN -0.150 nan 8.310 nan 0.000 0.483 155 P HA 0.197 nan 4.420 nan 0.000 0.265 155 P C -0.391 176.889 177.300 -0.032 0.000 1.193 155 P CA -0.211 62.882 63.100 -0.013 0.000 0.765 155 P CB 0.507 32.204 31.700 -0.005 0.000 0.823 156 R N 3.530 124.021 120.500 -0.016 0.000 2.828 156 R HA 0.573 4.913 4.340 -0.000 0.000 0.264 156 R C -2.416 173.889 176.300 0.008 0.000 1.022 156 R CA -2.778 53.286 56.100 -0.059 0.000 1.021 156 R CB -0.747 29.512 30.300 -0.068 0.000 1.163 156 R HN 0.243 nan 8.270 nan 0.000 0.494 157 P HA -0.023 nan 4.420 nan 0.000 0.271 157 P C 0.893 178.257 177.300 0.106 0.000 1.233 157 P CA -0.239 62.887 63.100 0.044 0.000 0.795 157 P CB 0.549 32.271 31.700 0.036 0.000 0.936 158 I N 1.296 121.926 120.570 0.100 0.000 2.617 158 I HA -0.144 4.026 4.170 -0.000 0.000 0.256 158 I C 1.784 177.993 176.117 0.153 0.000 1.167 158 I CA 1.774 63.148 61.300 0.123 0.000 1.469 158 I CB -1.159 36.899 38.000 0.097 0.000 1.098 158 I HN 0.326 nan 8.210 nan 0.000 0.436 159 S N 0.063 115.848 115.700 0.143 0.000 2.399 159 S HA -0.280 4.190 4.470 -0.000 0.000 0.231 159 S C 2.181 176.906 174.600 0.209 0.000 1.022 159 S CA 0.975 59.267 58.200 0.153 0.000 0.983 159 S CB -1.134 62.139 63.200 0.121 0.000 0.803 159 S HN 0.531 nan 8.310 nan 0.000 0.480 160 Y N 1.722 122.065 120.300 0.071 0.000 2.224 160 Y HA 0.111 4.661 4.550 -0.000 0.000 0.289 160 Y C 1.783 177.757 175.900 0.122 0.000 1.146 160 Y CA 1.130 59.275 58.100 0.074 0.000 1.182 160 Y CB -0.352 38.130 38.460 0.037 0.000 0.983 160 Y HN 0.253 nan 8.280 nan 0.000 0.524 161 L N 0.499 121.835 121.223 0.188 0.000 2.558 161 L HA 0.120 4.459 4.340 -0.000 0.000 0.225 161 L C 1.308 178.309 176.870 0.218 0.000 1.128 161 L CA 0.662 55.580 54.840 0.131 0.000 0.868 161 L CB -1.198 40.950 42.059 0.148 0.000 1.006 161 L HN 0.022 nan 8.230 nan 0.000 0.454 162 K N 0.191 120.707 120.400 0.194 0.000 2.448 162 K HA 0.441 4.761 4.320 -0.000 0.000 0.278 162 K C 1.350 178.050 176.600 0.167 0.000 1.009 162 K CA 0.279 56.677 56.287 0.186 0.000 0.995 162 K CB -0.767 31.827 32.500 0.157 0.000 0.917 162 K HN 0.463 nan 8.250 nan 0.000 0.481 163 G N 0.599 109.500 108.800 0.168 0.000 2.162 163 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.260 163 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.260 163 G C 0.740 175.730 174.900 0.151 0.000 0.976 163 G CA 0.755 45.943 45.100 0.146 0.000 0.655 163 G HN 1.244 nan 8.290 nan 0.000 0.533 164 S N 0.216 116.054 115.700 0.230 0.000 2.601 164 S HA 0.459 4.929 4.470 -0.000 0.000 0.244 164 S C 0.807 175.684 174.600 0.462 0.000 1.001 164 S CA 0.375 58.737 58.200 0.271 0.000 0.984 164 S CB 0.545 63.875 63.200 0.216 0.000 0.842 164 S HN 1.215 nan 8.310 nan 0.000 0.474 165 S N 0.408 116.256 115.700 0.247 0.000 2.585 165 S HA 0.689 5.159 4.470 -0.000 0.000 0.277 165 S C 1.189 175.866 174.600 0.128 0.000 1.241 165 S CA 0.114 58.300 58.200 -0.024 0.000 1.041 165 S CB 1.304 64.314 63.200 -0.317 0.000 0.987 165 S HN 0.613 nan 8.310 nan 0.000 0.512 166 G N 1.377 110.245 108.800 0.113 0.000 2.217 166 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.246 166 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.246 166 G C 0.550 175.576 174.900 0.210 0.000 0.990 166 G CA -0.110 45.105 45.100 0.191 0.000 0.627 166 G HN 1.367 nan 8.290 nan 0.000 0.522 167 G N 0.807 109.749 108.800 0.237 0.000 2.634 167 G HA2 0.567 4.527 3.960 -0.000 0.000 0.255 167 G HA3 0.567 4.527 3.960 -0.000 0.000 0.255 167 G C -1.981 173.030 174.900 0.184 0.000 1.205 167 G CA -0.160 45.061 45.100 0.202 0.000 0.884 167 G HN 0.360 nan 8.290 nan 0.000 0.549 168 P HA 0.321 nan 4.420 nan 0.000 0.286 168 P C -0.581 176.738 177.300 0.031 0.000 1.261 168 P CA -0.435 62.711 63.100 0.077 0.000 0.821 168 P CB 1.671 33.412 31.700 0.068 0.000 1.013 169 L N 3.699 124.897 121.223 -0.042 0.000 2.272 169 L HA 0.435 4.775 4.340 -0.000 0.000 0.289 169 L C 0.331 177.157 176.870 -0.074 0.000 1.032 169 L CA -0.722 54.043 54.840 -0.124 0.000 0.810 169 L CB 0.783 42.617 42.059 -0.374 0.000 1.205 169 L HN 0.250 nan 8.230 nan 0.000 0.422 170 L N 2.908 124.138 121.223 0.012 0.000 2.334 170 L HA 0.506 4.846 4.340 -0.000 0.000 0.275 170 L C 0.480 177.412 176.870 0.102 0.000 1.036 170 L CA -0.811 54.065 54.840 0.060 0.000 0.807 170 L CB 1.843 43.947 42.059 0.076 0.000 1.231 170 L HN 0.708 nan 8.230 nan 0.000 0.438 171 C N -0.010 119.333 119.300 0.071 0.000 2.480 171 C HA 0.406 4.866 4.460 -0.000 0.000 0.344 171 C C -1.090 173.951 174.990 0.085 0.000 1.380 171 C CA -1.227 57.840 59.018 0.082 0.000 2.386 171 C CB 0.374 28.127 27.740 0.021 0.000 2.210 171 C HN 0.651 nan 8.230 nan 0.000 0.640 172 P HA -0.036 nan 4.420 nan 0.000 0.218 172 P C 1.313 178.540 177.300 -0.121 0.000 1.146 172 P CA 2.617 65.718 63.100 0.002 0.000 0.813 172 P CB -0.203 31.516 31.700 0.031 0.000 0.778 173 A N -1.300 121.407 122.820 -0.188 0.000 2.238 173 A HA 0.405 4.725 4.320 -0.000 0.000 0.208 173 A C 1.792 179.187 177.584 -0.316 0.000 1.177 173 A CA 0.898 52.731 52.037 -0.341 0.000 0.804 173 A CB -1.229 17.391 19.000 -0.633 0.000 0.823 173 A HN 0.261 nan 8.150 nan 0.000 0.482 174 G N -1.362 107.348 108.800 -0.150 0.000 2.199 174 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.254 174 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.254 174 G C 0.138 175.119 174.900 0.134 0.000 0.982 174 G CA 0.438 45.530 45.100 -0.013 0.000 0.632 174 G HN 0.794 nan 8.290 nan 0.000 0.529 175 H N 0.732 119.806 119.070 0.006 0.000 2.607 175 H HA 0.551 5.107 4.556 -0.000 0.000 0.367 175 H C 0.887 176.217 175.328 0.005 0.000 1.181 175 H CA -0.480 55.573 56.048 0.009 0.000 1.402 175 H CB 1.086 30.853 29.762 0.009 0.000 1.474 175 H HN 0.489 nan 8.280 nan 0.000 0.596 176 A N 2.002 124.898 122.820 0.128 0.000 2.409 176 A HA 0.213 4.533 4.320 -0.000 0.000 0.267 176 A C 0.860 178.458 177.584 0.024 0.000 1.127 176 A CA -0.501 51.567 52.037 0.052 0.000 0.795 176 A CB 0.261 19.280 19.000 0.033 0.000 1.061 176 A HN 0.578 nan 8.150 nan 0.000 0.502 177 V N 2.358 122.254 119.914 -0.030 0.000 3.085 177 V HA 0.428 4.548 4.120 -0.000 0.000 0.245 177 V C 1.248 177.300 176.094 -0.070 0.000 1.114 177 V CA 1.195 63.459 62.300 -0.060 0.000 1.108 177 V CB -0.305 31.433 31.823 -0.142 0.000 0.798 177 V HN 1.239 nan 8.190 nan 0.000 0.471 178 G N -0.494 108.233 108.800 -0.121 0.000 2.495 178 G HA2 0.535 4.495 3.960 -0.000 0.000 0.294 178 G HA3 0.535 4.495 3.960 -0.000 0.000 0.294 178 G C -2.407 172.501 174.900 0.014 0.000 1.397 178 G CA -0.668 44.428 45.100 -0.006 0.000 0.790 178 G HN -0.060 nan 8.290 nan 0.000 0.486 179 L N 0.787 122.078 121.223 0.114 0.000 2.295 179 L HA 0.538 4.878 4.340 -0.000 0.000 0.285 179 L C 0.032 177.063 176.870 0.268 0.000 1.035 179 L CA -0.752 54.179 54.840 0.151 0.000 0.806 179 L CB 1.276 43.405 42.059 0.117 0.000 1.214 179 L HN 0.508 nan 8.230 nan 0.000 0.426 180 F N 3.748 123.762 119.950 0.107 0.000 2.590 180 F HA 0.049 4.576 4.527 -0.000 0.000 0.389 180 F C 1.248 177.149 175.800 0.168 0.000 1.049 180 F CA 0.604 58.690 58.000 0.143 0.000 1.199 180 F CB 0.227 39.288 39.000 0.101 0.000 1.058 180 F HN 0.613 nan 8.300 nan 0.000 0.556 181 R N 3.741 124.182 120.500 -0.098 0.000 2.140 181 R HA 0.573 4.913 4.340 -0.000 0.000 0.200 181 R C -0.666 175.449 176.300 -0.308 0.000 1.069 181 R CA 0.744 56.761 56.100 -0.138 0.000 1.088 181 R CB 0.335 30.661 30.300 0.043 0.000 1.012 181 R HN 0.689 nan 8.270 nan 0.000 0.500 182 A N 0.105 122.750 122.820 -0.292 0.000 2.594 182 A HA 0.673 4.993 4.320 -0.000 0.000 0.296 182 A C -1.647 176.044 177.584 0.178 0.000 1.061 182 A CA -0.447 51.476 52.037 -0.189 0.000 0.689 182 A CB 1.395 20.323 19.000 -0.120 0.000 1.280 182 A HN 0.287 nan 8.150 nan 0.000 0.406 183 A N 0.691 123.669 122.820 0.263 0.000 2.309 183 A HA 0.620 4.940 4.320 -0.000 0.000 0.298 183 A C -0.319 177.364 177.584 0.166 0.000 1.165 183 A CA -0.334 51.908 52.037 0.342 0.000 0.821 183 A CB 0.434 19.647 19.000 0.355 0.000 1.102 183 A HN 1.419 nan 8.150 nan 0.000 0.500 184 V N 2.721 122.718 119.914 0.139 0.000 2.334 184 V HA 0.222 4.342 4.120 -0.000 0.000 0.267 184 V C -0.195 175.939 176.094 0.067 0.000 1.040 184 V CA -0.414 61.934 62.300 0.080 0.000 0.866 184 V CB 0.056 31.918 31.823 0.065 0.000 1.019 184 V HN 0.963 nan 8.190 nan 0.000 0.468 185 C N 3.383 122.715 119.300 0.055 0.000 2.376 185 C HA 0.646 5.106 4.460 -0.000 0.000 0.335 185 C C 0.756 175.765 174.990 0.032 0.000 1.229 185 C CA -0.603 58.443 59.018 0.047 0.000 1.867 185 C CB 1.171 28.942 27.740 0.051 0.000 2.319 185 C HN 0.781 nan 8.230 nan 0.000 0.515 186 T N 3.267 117.837 114.554 0.027 0.000 2.874 186 T HA 0.382 4.732 4.350 -0.000 0.000 0.321 186 T C 0.193 174.904 174.700 0.019 0.000 1.075 186 T CA -0.370 61.742 62.100 0.019 0.000 0.966 186 T CB 0.085 68.962 68.868 0.015 0.000 1.001 186 T HN 0.773 nan 8.240 nan 0.000 0.476 187 R N 2.134 122.645 120.500 0.018 0.000 3.332 187 R HA -0.213 4.127 4.340 -0.000 0.000 0.263 187 R C 1.122 177.435 176.300 0.022 0.000 1.053 187 R CA 0.547 56.658 56.100 0.017 0.000 0.705 187 R CB -2.201 28.106 30.300 0.013 0.000 1.166 187 R HN 1.189 nan 8.270 nan 0.000 0.427 188 G N -1.514 107.303 108.800 0.029 0.000 2.179 188 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 188 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 188 G C 0.097 175.021 174.900 0.040 0.000 0.977 188 G CA 0.095 45.217 45.100 0.036 0.000 0.641 188 G HN 0.295 nan 8.290 nan 0.000 0.533 189 V N 1.657 121.592 119.914 0.035 0.000 2.293 189 V HA 0.718 4.838 4.120 -0.000 0.000 0.275 189 V C 0.867 176.986 176.094 0.043 0.000 1.021 189 V CA -0.452 61.868 62.300 0.033 0.000 0.815 189 V CB 1.029 32.863 31.823 0.018 0.000 1.025 189 V HN 1.107 nan 8.190 nan 0.000 0.448 190 A N 5.015 127.871 122.820 0.060 0.000 2.522 190 A HA 0.286 4.606 4.320 -0.000 0.000 0.256 190 A C 1.017 178.629 177.584 0.047 0.000 1.086 190 A CA 0.328 52.407 52.037 0.070 0.000 0.763 190 A CB 0.055 19.113 19.000 0.097 0.000 1.024 190 A HN 0.906 nan 8.150 nan 0.000 0.502 191 K N 1.104 121.529 120.400 0.043 0.000 2.425 191 K HA 0.442 4.762 4.320 -0.000 0.000 0.201 191 K C 0.289 176.906 176.600 0.029 0.000 1.128 191 K CA 0.849 57.152 56.287 0.027 0.000 1.000 191 K CB 0.817 33.330 32.500 0.021 0.000 0.961 191 K HN 0.836 nan 8.250 nan 0.000 0.555 192 A N 0.798 123.647 122.820 0.048 0.000 2.581 192 A HA 0.635 4.955 4.320 -0.000 0.000 0.290 192 A C -1.555 176.093 177.584 0.107 0.000 1.119 192 A CA -0.713 51.360 52.037 0.061 0.000 0.670 192 A CB 1.377 20.410 19.000 0.055 0.000 1.280 192 A HN -0.051 nan 8.150 nan 0.000 0.425 193 V N -1.502 118.501 119.914 0.149 0.000 2.925 193 V HA 0.751 4.871 4.120 -0.000 0.000 0.311 193 V C -1.350 174.921 176.094 0.295 0.000 1.104 193 V CA -0.901 61.565 62.300 0.277 0.000 0.954 193 V CB 1.904 33.883 31.823 0.260 0.000 1.022 193 V HN 0.731 nan 8.190 nan 0.000 0.427 194 D N 2.856 123.429 120.400 0.290 0.000 2.283 194 D HA 0.750 5.390 4.640 -0.000 0.000 0.248 194 D C -0.632 175.867 176.300 0.331 0.000 1.072 194 D CA 0.381 54.478 54.000 0.163 0.000 0.929 194 D CB 1.669 42.501 40.800 0.053 0.000 1.182 194 D HN 0.747 nan 8.370 nan 0.000 0.433 195 F N -1.242 118.769 119.950 0.102 0.000 2.641 195 F HA 0.490 5.017 4.527 -0.000 0.000 0.308 195 F C -1.103 174.716 175.800 0.032 0.000 1.105 195 F CA -1.252 56.806 58.000 0.097 0.000 0.964 195 F CB 0.485 39.563 39.000 0.131 0.000 1.294 195 F HN 0.085 nan 8.300 nan 0.000 0.442 196 I N 4.837 125.555 120.570 0.246 0.000 2.329 196 I HA 0.231 4.401 4.170 -0.000 0.000 0.295 196 I C -2.031 174.203 176.117 0.195 0.000 1.109 196 I CA -1.742 59.619 61.300 0.101 0.000 1.297 196 I CB 0.207 38.220 38.000 0.021 0.000 1.433 196 I HN 0.316 nan 8.210 nan 0.000 0.509 197 P HA -0.092 nan 4.420 nan 0.000 0.266 197 P C 0.958 178.280 177.300 0.038 0.000 1.195 197 P CA 0.144 63.382 63.100 0.229 0.000 0.768 197 P CB 1.482 33.261 31.700 0.130 0.000 0.838 198 V N 2.655 122.577 119.914 0.014 0.000 2.469 198 V HA -0.264 3.856 4.120 -0.000 0.000 0.251 198 V C 1.987 178.006 176.094 -0.124 0.000 1.064 198 V CA 2.113 64.355 62.300 -0.098 0.000 1.066 198 V CB -1.131 30.652 31.823 -0.065 0.000 0.667 198 V HN 0.448 nan 8.190 nan 0.000 0.461 199 E N 0.602 120.764 120.200 -0.063 0.000 2.187 199 E HA -0.233 4.117 4.350 -0.000 0.000 0.199 199 E C 1.973 178.509 176.600 -0.107 0.000 1.004 199 E CA 2.019 58.379 56.400 -0.066 0.000 0.813 199 E CB -0.508 29.173 29.700 -0.032 0.000 0.736 199 E HN 0.764 nan 8.360 nan 0.000 0.468 200 N N -0.357 118.265 118.700 -0.130 0.000 2.142 200 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 200 N C 1.428 176.774 175.510 -0.273 0.000 1.023 200 N CA 0.651 53.603 53.050 -0.163 0.000 0.852 200 N CB -0.068 38.330 38.487 -0.148 0.000 0.998 200 N HN 0.046 nan 8.380 nan 0.000 0.424 201 L N 1.930 122.897 121.223 -0.427 0.000 2.012 201 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 201 L C 2.112 178.718 176.870 -0.440 0.000 1.073 201 L CA 1.619 55.997 54.840 -0.769 0.000 0.748 201 L CB -0.640 40.762 42.059 -1.095 0.000 0.891 201 L HN 0.157 nan 8.230 nan 0.000 0.431 202 E N -1.239 118.810 120.200 -0.252 0.000 2.153 202 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 202 E C 2.064 178.612 176.600 -0.086 0.000 0.988 202 E CA 1.661 57.989 56.400 -0.119 0.000 0.811 202 E CB -0.138 29.516 29.700 -0.077 0.000 0.746 202 E HN 0.679 nan 8.360 nan 0.000 0.466 203 T N -2.233 112.261 114.554 -0.101 0.000 2.937 203 T HA -0.034 4.316 4.350 -0.000 0.000 0.260 203 T C 2.074 176.741 174.700 -0.055 0.000 1.051 203 T CA 1.090 63.154 62.100 -0.060 0.000 1.141 203 T CB -0.388 68.448 68.868 -0.053 0.000 0.879 203 T HN -0.097 nan 8.240 nan 0.000 0.459 204 T N 2.232 116.722 114.554 -0.108 0.000 2.778 204 T HA 0.076 4.426 4.350 -0.000 0.000 0.269 204 T C 1.057 175.711 174.700 -0.077 0.000 1.050 204 T CA 0.966 63.018 62.100 -0.080 0.000 1.137 204 T CB -0.539 68.245 68.868 -0.140 0.000 0.860 204 T HN 0.452 nan 8.240 nan 0.000 0.468 205 M N 0.000 119.517 119.600 -0.138 0.000 2.572 205 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 205 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 205 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 205 M HN 0.000 nan 8.290 nan 0.000 0.411