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 1mch_1_B DATA FIRST_RESID 1 DATA SEQUENCE PSALTQPPSA SGSLGQSVTI ScTGTSSDVG GYNYVSWYQQ HAGKAPKVII DATA SEQUENCE YEVNKRPSGV PDRFSGSKSG NTASLTVSGL QAEDEADYYc SSYEGSDNFV DATA SEQUENCE FGTGTKVTVL GQPKANPTVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADGSPVK AGVETTKPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTECS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.331 177.300 0.051 0.000 1.155 1 P CA 0.000 63.132 63.100 0.053 0.000 0.800 1 P CB 0.000 31.737 31.700 0.062 0.000 0.726 2 S N -1.663 114.067 115.700 0.050 0.000 3.517 2 S HA 0.637 5.107 4.470 0.000 0.000 0.173 2 S C -0.393 174.239 174.600 0.054 0.000 0.785 2 S CA 0.417 58.645 58.200 0.046 0.000 0.932 2 S CB -0.387 62.831 63.200 0.031 0.000 1.213 2 S HN 0.620 nan 8.310 nan 0.000 0.772 3 A N 1.891 124.735 122.820 0.040 0.000 2.391 3 A HA 0.693 5.014 4.320 0.000 0.000 0.316 3 A C -1.122 176.481 177.584 0.032 0.000 1.381 3 A CA -0.094 51.965 52.037 0.037 0.000 0.998 3 A CB -0.501 18.514 19.000 0.026 0.000 1.147 3 A HN 0.533 nan 8.150 nan 0.000 0.545 4 L N 3.003 124.252 121.223 0.042 0.000 2.441 4 L HA 0.427 4.767 4.340 0.000 0.000 0.270 4 L C -0.513 176.384 176.870 0.046 0.000 0.973 4 L CA -0.344 54.514 54.840 0.031 0.000 0.842 4 L CB 2.681 44.746 42.059 0.010 0.000 1.239 4 L HN 0.673 nan 8.230 nan 0.000 0.406 5 T N 0.217 114.794 114.554 0.039 0.000 2.893 5 T HA 0.405 4.755 4.350 0.000 0.000 0.324 5 T C -0.341 174.388 174.700 0.049 0.000 1.082 5 T CA -0.843 61.285 62.100 0.047 0.000 0.983 5 T CB 0.898 69.790 68.868 0.040 0.000 1.005 5 T HN 0.548 nan 8.240 nan 0.000 0.475 6 Q N 1.844 121.682 119.800 0.062 0.000 2.193 6 Q HA 0.566 4.906 4.340 0.000 0.000 0.246 6 Q C -2.773 173.262 176.000 0.059 0.000 0.959 6 Q CA -2.562 53.287 55.803 0.077 0.000 0.904 6 Q CB -0.031 28.773 28.738 0.110 0.000 1.238 6 Q HN 0.177 nan 8.270 nan 0.000 0.469 7 P HA -0.109 nan 4.420 nan 0.000 0.266 7 P C -1.980 175.325 177.300 0.008 0.000 1.180 7 P CA -0.480 62.628 63.100 0.013 0.000 0.765 7 P CB 0.192 31.891 31.700 -0.002 0.000 0.806 8 P HA -0.043 nan 4.420 nan 0.000 0.214 8 P C 0.238 177.514 177.300 -0.041 0.000 1.167 8 P CA 1.084 64.176 63.100 -0.013 0.000 0.882 8 P CB 0.338 32.031 31.700 -0.011 0.000 0.777 9 S N -0.759 114.883 115.700 -0.097 0.000 2.482 9 S HA 0.662 5.132 4.470 0.000 0.000 0.303 9 S C -1.020 173.484 174.600 -0.159 0.000 1.091 9 S CA -0.701 57.412 58.200 -0.145 0.000 1.057 9 S CB 0.566 63.632 63.200 -0.223 0.000 1.031 9 S HN 0.206 nan 8.310 nan 0.000 0.485 10 A N 3.732 126.472 122.820 -0.133 0.000 2.310 10 A HA 0.711 5.031 4.320 0.000 0.000 0.304 10 A C -0.034 177.471 177.584 -0.132 0.000 1.231 10 A CA -0.526 51.430 52.037 -0.135 0.000 0.799 10 A CB 1.130 20.050 19.000 -0.134 0.000 1.162 10 A HN 0.665 nan 8.150 nan 0.000 0.486 11 S N 0.505 116.129 115.700 -0.126 0.000 2.690 11 S HA 0.916 5.386 4.470 0.000 0.000 0.291 11 S C 0.180 174.738 174.600 -0.070 0.000 1.138 11 S CA 0.203 58.348 58.200 -0.092 0.000 1.013 11 S CB 1.584 64.732 63.200 -0.086 0.000 1.053 11 S HN 1.808 nan 8.310 nan 0.000 0.539 12 G N 1.117 109.894 108.800 -0.038 0.000 2.476 12 G HA2 0.382 4.342 3.960 0.000 0.000 0.309 12 G HA3 0.382 4.342 3.960 0.000 0.000 0.309 12 G C -0.833 174.063 174.900 -0.007 0.000 1.575 12 G CA -0.585 44.495 45.100 -0.033 0.000 0.913 12 G HN 0.820 nan 8.290 nan 0.000 0.623 13 S N 0.926 116.625 115.700 -0.001 0.000 2.592 13 S HA 0.516 4.986 4.470 0.000 0.000 0.271 13 S C 0.452 175.050 174.600 -0.004 0.000 1.326 13 S CA -0.641 57.564 58.200 0.008 0.000 1.024 13 S CB 1.656 64.862 63.200 0.010 0.000 0.921 13 S HN 1.266 nan 8.310 nan 0.000 0.527 14 L N 3.058 124.284 121.223 0.004 0.000 2.623 14 L HA 0.479 4.819 4.340 0.000 0.000 0.281 14 L C 1.012 177.877 176.870 -0.008 0.000 1.150 14 L CA 1.613 56.454 54.840 0.001 0.000 0.965 14 L CB -0.829 41.238 42.059 0.013 0.000 1.303 14 L HN 1.169 nan 8.230 nan 0.000 0.467 15 G N 2.719 111.507 108.800 -0.021 0.000 3.246 15 G HA2 -0.248 3.712 3.960 0.000 0.000 0.196 15 G HA3 -0.248 3.712 3.960 0.000 0.000 0.196 15 G C 0.070 174.945 174.900 -0.042 0.000 2.019 15 G CA -0.142 44.942 45.100 -0.027 0.000 1.385 15 G HN 0.542 nan 8.290 nan 0.000 0.484 16 Q N 2.865 122.643 119.800 -0.037 0.000 2.388 16 Q HA 0.478 4.818 4.340 0.000 0.000 0.302 16 Q C 0.546 176.506 176.000 -0.067 0.000 1.149 16 Q CA 0.623 56.399 55.803 -0.045 0.000 1.014 16 Q CB 0.069 28.787 28.738 -0.033 0.000 1.072 16 Q HN 0.555 nan 8.270 nan 0.000 0.395 17 S N 1.939 117.590 115.700 -0.082 0.000 2.573 17 S HA 0.294 4.764 4.470 0.000 0.000 0.277 17 S C -0.446 174.079 174.600 -0.124 0.000 1.346 17 S CA -0.748 57.382 58.200 -0.115 0.000 1.034 17 S CB 1.359 64.489 63.200 -0.117 0.000 0.879 17 S HN 0.580 nan 8.310 nan 0.000 0.528 18 V N 1.572 121.386 119.914 -0.167 0.000 2.789 18 V HA 0.674 4.794 4.120 0.000 0.000 0.311 18 V C -0.368 175.599 176.094 -0.212 0.000 1.073 18 V CA -0.354 61.842 62.300 -0.174 0.000 0.921 18 V CB 2.378 34.093 31.823 -0.181 0.000 1.009 18 V HN 0.908 nan 8.190 nan 0.000 0.426 19 T N 6.577 121.024 114.554 -0.178 0.000 2.807 19 T HA 0.707 5.057 4.350 0.000 0.000 0.279 19 T C -0.961 173.637 174.700 -0.169 0.000 0.993 19 T CA -0.290 61.699 62.100 -0.185 0.000 0.970 19 T CB 0.671 69.461 68.868 -0.130 0.000 0.950 19 T HN 0.482 nan 8.240 nan 0.000 0.441 20 I N 3.993 124.432 120.570 -0.218 0.000 2.359 20 I HA 0.352 4.522 4.170 0.000 0.000 0.284 20 I C 0.274 176.431 176.117 0.067 0.000 1.018 20 I CA -0.170 61.071 61.300 -0.099 0.000 1.173 20 I CB 1.631 39.526 38.000 -0.174 0.000 1.326 20 I HN 0.431 nan 8.210 nan 0.000 0.462 21 S N 4.935 120.706 115.700 0.118 0.000 2.457 21 S HA 0.441 4.911 4.470 0.000 0.000 0.289 21 S C -0.192 174.538 174.600 0.216 0.000 1.163 21 S CA -0.689 57.611 58.200 0.166 0.000 1.078 21 S CB 0.702 63.947 63.200 0.075 0.000 0.987 21 S HN 0.786 nan 8.310 nan 0.000 0.482 22 c N 2.785 121.539 118.600 0.257 0.000 2.293 22 c HA 0.746 5.316 4.570 0.000 0.000 0.323 22 c C 0.319 174.458 174.090 0.081 0.000 1.240 22 c CA -0.810 55.598 56.329 0.131 0.000 1.497 22 c CB -0.634 41.877 42.510 0.001 0.000 2.171 22 c HN 0.689 nan 8.230 nan 0.000 0.465 23 T N 3.512 118.101 114.554 0.059 0.000 2.909 23 T HA 0.716 5.066 4.350 0.000 0.000 0.286 23 T C 0.723 175.441 174.700 0.031 0.000 1.002 23 T CA 0.062 62.189 62.100 0.044 0.000 1.074 23 T CB 1.580 70.471 68.868 0.038 0.000 0.984 23 T HN 1.139 nan 8.240 nan 0.000 0.495 24 G N 0.765 109.582 108.800 0.028 0.000 2.820 24 G HA2 0.681 4.641 3.960 0.000 0.000 0.291 24 G HA3 0.681 4.641 3.960 0.000 0.000 0.291 24 G C -0.526 174.383 174.900 0.015 0.000 1.323 24 G CA -0.844 44.267 45.100 0.018 0.000 1.055 24 G HN 0.829 nan 8.290 nan 0.000 0.520 25 T N -2.252 112.306 114.554 0.007 0.000 2.888 25 T HA 0.455 4.806 4.350 0.000 0.000 0.284 25 T C 0.408 175.107 174.700 -0.002 0.000 1.017 25 T CA -0.456 61.647 62.100 0.005 0.000 1.022 25 T CB 1.545 70.417 68.868 0.006 0.000 1.013 25 T HN 0.306 nan 8.240 nan 0.000 0.465 26 S N 2.740 118.441 115.700 0.002 0.000 3.404 26 S HA 0.252 4.723 4.470 0.000 0.000 0.219 26 S C -0.040 174.557 174.600 -0.005 0.000 0.894 26 S CA 0.001 58.202 58.200 0.001 0.000 1.461 26 S CB -1.628 61.575 63.200 0.004 0.000 1.513 26 S HN 0.854 nan 8.310 nan 0.000 0.564 27 S N 1.225 116.918 115.700 -0.012 0.000 2.928 27 S HA 0.117 4.587 4.470 0.000 0.000 0.257 27 S C -0.007 174.564 174.600 -0.049 0.000 0.602 27 S CA -0.054 58.133 58.200 -0.021 0.000 1.258 27 S CB -0.118 63.073 63.200 -0.016 0.000 0.955 27 S HN 0.766 nan 8.310 nan 0.000 0.551 28 D N 1.594 121.950 120.400 -0.074 0.000 1.961 28 D HA -0.189 4.451 4.640 0.000 0.000 0.248 28 D C 0.069 176.255 176.300 -0.190 0.000 0.895 28 D CA 1.599 55.497 54.000 -0.170 0.000 1.435 28 D CB -1.421 39.264 40.800 -0.191 0.000 1.419 28 D HN 0.906 nan 8.370 nan 0.000 0.728 29 V N 1.577 121.438 119.914 -0.088 0.000 2.847 29 V HA 0.826 4.946 4.120 0.000 0.000 0.364 29 V C 1.433 177.546 176.094 0.031 0.000 1.374 29 V CA 0.572 62.856 62.300 -0.027 0.000 1.542 29 V CB -0.056 31.754 31.823 -0.021 0.000 1.471 29 V HN 0.530 nan 8.190 nan 0.000 0.557 30 G N 0.903 109.737 108.800 0.055 0.000 2.465 30 G HA2 0.350 4.310 3.960 0.000 0.000 0.178 30 G HA3 0.350 4.310 3.960 0.000 0.000 0.178 30 G C 0.893 175.852 174.900 0.097 0.000 1.591 30 G CA 0.399 45.537 45.100 0.064 0.000 0.689 30 G HN 0.560 nan 8.290 nan 0.000 0.708 31 G N 0.058 108.921 108.800 0.104 0.000 3.717 31 G HA2 0.417 4.377 3.960 0.000 0.000 0.258 31 G HA3 0.417 4.377 3.960 0.000 0.000 0.258 31 G C -1.242 173.769 174.900 0.185 0.000 1.088 31 G CA -0.164 44.998 45.100 0.103 0.000 1.737 31 G HN 0.201 nan 8.290 nan 0.000 0.648 32 Y N 1.074 121.372 120.300 -0.004 0.000 2.363 32 Y HA 0.332 4.882 4.550 0.000 0.000 0.325 32 Y C 0.070 175.968 175.900 -0.003 0.000 0.984 32 Y CA -1.653 56.443 58.100 -0.007 0.000 1.248 32 Y CB 1.361 39.817 38.460 -0.007 0.000 1.116 32 Y HN 0.315 nan 8.280 nan 0.000 0.470 33 N N 5.449 123.969 118.700 -0.300 0.000 3.131 33 N HA 0.050 4.790 4.740 0.000 0.000 0.312 33 N C -0.961 174.277 175.510 -0.453 0.000 1.433 33 N CA 0.259 53.144 53.050 -0.275 0.000 1.141 33 N CB 0.191 38.565 38.487 -0.188 0.000 1.431 33 N HN 0.644 nan 8.380 nan 0.000 0.523 34 Y N 0.245 120.149 120.300 -0.660 0.000 3.304 34 Y HA 0.413 4.963 4.550 0.000 0.000 0.302 34 Y C 0.067 175.878 175.900 -0.148 0.000 1.660 34 Y CA -0.111 57.732 58.100 -0.429 0.000 0.779 34 Y CB 0.557 38.700 38.460 -0.529 0.000 1.242 34 Y HN -0.116 nan 8.280 nan 0.000 0.741 35 V N 1.699 121.836 119.914 0.371 0.000 3.283 35 V HA -0.114 4.006 4.120 0.000 0.000 0.461 35 V C -0.544 175.669 176.094 0.200 0.000 0.682 35 V CA 0.064 62.493 62.300 0.216 0.000 1.989 35 V CB -2.029 29.852 31.823 0.096 0.000 2.451 35 V HN 0.809 nan 8.190 nan 0.000 0.496 36 S N 3.383 119.225 115.700 0.237 0.000 2.738 36 S HA 0.926 5.396 4.470 0.000 0.000 0.284 36 S C -0.872 173.678 174.600 -0.084 0.000 1.146 36 S CA -0.658 57.615 58.200 0.122 0.000 0.997 36 S CB 2.050 65.354 63.200 0.174 0.000 1.081 36 S HN 0.824 nan 8.310 nan 0.000 0.553 37 W N -0.734 120.364 121.300 -0.336 0.000 3.256 37 W HA 0.612 5.272 4.660 0.000 0.000 0.324 37 W C -1.788 174.395 176.519 -0.560 0.000 1.196 37 W CA -0.564 56.633 57.345 -0.247 0.000 1.206 37 W CB 1.418 30.882 29.460 0.007 0.000 1.385 37 W HN 0.660 nan 8.180 nan 0.000 0.522 38 Y N 1.099 121.701 120.300 0.504 0.000 2.570 38 Y HA 0.561 5.111 4.550 0.000 0.000 0.345 38 Y C -0.121 175.913 175.900 0.223 0.000 1.014 38 Y CA -1.370 56.936 58.100 0.342 0.000 1.063 38 Y CB 2.258 40.955 38.460 0.395 0.000 1.272 38 Y HN 0.377 nan 8.280 nan 0.000 0.477 39 Q N 1.249 121.140 119.800 0.151 0.000 2.347 39 Q HA 0.590 4.930 4.340 0.000 0.000 0.271 39 Q C -1.690 174.330 176.000 0.034 0.000 1.064 39 Q CA -1.060 54.609 55.803 -0.224 0.000 0.800 39 Q CB 2.860 31.210 28.738 -0.647 0.000 1.304 39 Q HN 0.684 nan 8.270 nan 0.000 0.438 40 Q N 1.659 121.489 119.800 0.050 0.000 2.295 40 Q HA 0.226 4.566 4.340 0.000 0.000 0.259 40 Q C -1.002 175.073 176.000 0.125 0.000 0.966 40 Q CA -0.313 55.587 55.803 0.162 0.000 0.763 40 Q CB 1.136 30.047 28.738 0.287 0.000 1.283 40 Q HN 0.998 nan 8.270 nan 0.000 0.445 41 H N 2.160 121.245 119.070 0.024 0.000 2.284 41 H HA 0.335 4.891 4.556 0.000 0.000 0.314 41 H C 0.588 175.942 175.328 0.044 0.000 1.058 41 H CA 2.226 58.288 56.048 0.024 0.000 1.394 41 H CB 0.704 30.476 29.762 0.017 0.000 1.431 41 H HN 0.661 nan 8.280 nan 0.000 0.537 42 A N -1.858 121.053 122.820 0.152 0.000 1.770 42 A HA 0.423 4.743 4.320 0.000 0.000 0.169 42 A C 2.015 179.651 177.584 0.087 0.000 1.750 42 A CA 0.357 52.450 52.037 0.094 0.000 1.687 42 A CB -0.527 18.539 19.000 0.110 0.000 1.516 42 A HN 0.403 nan 8.150 nan 0.000 0.956 43 G N 0.311 109.160 108.800 0.083 0.000 2.595 43 G HA2 0.183 4.143 3.960 0.000 0.000 0.213 43 G HA3 0.183 4.143 3.960 0.000 0.000 0.213 43 G C 0.774 175.710 174.900 0.059 0.000 1.141 43 G CA 0.128 45.265 45.100 0.062 0.000 0.806 43 G HN 0.352 nan 8.290 nan 0.000 0.530 44 K N 0.562 121.006 120.400 0.073 0.000 2.274 44 K HA 0.280 4.600 4.320 0.000 0.000 0.255 44 K C 0.533 177.159 176.600 0.044 0.000 1.005 44 K CA 0.084 56.401 56.287 0.050 0.000 0.864 44 K CB 0.241 32.765 32.500 0.040 0.000 1.013 44 K HN 0.136 nan 8.250 nan 0.000 0.519 45 A N 2.597 125.429 122.820 0.020 0.000 2.440 45 A HA 0.227 4.548 4.320 0.000 0.000 0.251 45 A C -1.934 175.671 177.584 0.035 0.000 1.089 45 A CA -1.120 50.926 52.037 0.016 0.000 0.779 45 A CB -0.524 18.477 19.000 0.003 0.000 1.022 45 A HN 0.351 nan 8.150 nan 0.000 0.492 46 P HA 0.200 nan 4.420 nan 0.000 0.268 46 P C -0.545 176.825 177.300 0.116 0.000 1.205 46 P CA 0.077 63.238 63.100 0.102 0.000 0.771 46 P CB 0.564 32.313 31.700 0.082 0.000 0.858 47 K N 1.245 121.735 120.400 0.150 0.000 2.318 47 K HA 0.439 4.759 4.320 0.000 0.000 0.249 47 K C -1.225 175.490 176.600 0.191 0.000 0.942 47 K CA -0.944 55.412 56.287 0.116 0.000 0.808 47 K CB 1.715 34.218 32.500 0.006 0.000 1.189 47 K HN 0.082 nan 8.250 nan 0.000 0.428 48 V N 6.214 126.209 119.914 0.136 0.000 2.385 48 V HA 0.143 4.263 4.120 0.000 0.000 0.269 48 V C 0.934 177.006 176.094 -0.037 0.000 1.043 48 V CA -0.160 62.164 62.300 0.039 0.000 0.906 48 V CB 0.658 32.530 31.823 0.082 0.000 0.995 48 V HN 0.773 nan 8.190 nan 0.000 0.467 49 I N 2.759 123.281 120.570 -0.081 0.000 2.947 49 I HA 0.423 4.593 4.170 0.000 0.000 0.263 49 I C 0.352 176.445 176.117 -0.040 0.000 1.130 49 I CA 0.685 61.897 61.300 -0.148 0.000 1.448 49 I CB 0.292 38.106 38.000 -0.311 0.000 1.222 49 I HN 0.306 nan 8.210 nan 0.000 0.453 50 I N 1.001 121.595 120.570 0.040 0.000 2.569 50 I HA 0.398 4.568 4.170 0.000 0.000 0.296 50 I C -0.912 175.284 176.117 0.131 0.000 1.028 50 I CA -0.967 60.381 61.300 0.080 0.000 1.082 50 I CB 1.902 39.949 38.000 0.079 0.000 1.264 50 I HN 0.228 nan 8.210 nan 0.000 0.429 51 Y N 3.594 123.882 120.300 -0.021 0.000 2.536 51 Y HA 0.599 5.149 4.550 0.000 0.000 0.347 51 Y C -0.376 175.414 175.900 -0.182 0.000 1.000 51 Y CA -1.586 56.487 58.100 -0.045 0.000 1.051 51 Y CB 1.088 39.552 38.460 0.007 0.000 1.259 51 Y HN 0.750 nan 8.280 nan 0.000 0.468 52 E N 3.065 122.945 120.200 -0.534 0.000 1.626 52 E HA -0.266 4.084 4.350 0.000 0.000 0.273 52 E C 0.608 176.911 176.600 -0.496 0.000 1.490 52 E CA 1.009 56.873 56.400 -0.892 0.000 0.961 52 E CB -1.813 27.213 29.700 -1.124 0.000 0.824 52 E HN 1.786 nan 8.360 nan 0.000 0.316 53 V N 0.321 120.068 119.914 -0.279 0.000 0.572 53 V HA -0.537 3.583 4.120 0.000 0.000 0.092 53 V C 1.503 177.547 176.094 -0.083 0.000 1.935 53 V CA 2.738 64.967 62.300 -0.119 0.000 3.442 53 V CB -1.780 29.973 31.823 -0.117 0.000 0.733 53 V HN 0.962 nan 8.190 nan 0.000 0.760 54 N N 1.031 119.622 118.700 -0.182 0.000 2.218 54 N HA 0.088 4.828 4.740 0.000 0.000 0.224 54 N C 0.439 175.827 175.510 -0.204 0.000 1.248 54 N CA 0.404 53.365 53.050 -0.149 0.000 0.875 54 N CB 0.408 38.826 38.487 -0.116 0.000 1.165 54 N HN 0.851 nan 8.380 nan 0.000 0.485 55 K N 0.916 121.091 120.400 -0.374 0.000 2.219 55 K HA 0.289 4.609 4.320 0.000 0.000 0.258 55 K C -0.062 176.356 176.600 -0.303 0.000 1.008 55 K CA -0.113 55.914 56.287 -0.433 0.000 0.928 55 K CB 1.237 33.246 32.500 -0.817 0.000 0.983 55 K HN 0.052 nan 8.250 nan 0.000 0.484 56 R N 0.924 121.389 120.500 -0.057 0.000 2.832 56 R HA 0.371 4.711 4.340 0.000 0.000 0.271 56 R C -2.378 174.096 176.300 0.291 0.000 0.996 56 R CA -1.933 54.237 56.100 0.118 0.000 0.977 56 R CB 1.382 31.717 30.300 0.059 0.000 1.168 56 R HN 0.448 nan 8.270 nan 0.000 0.482 57 P HA 0.190 nan 4.420 nan 0.000 0.276 57 P C -0.029 177.300 177.300 0.048 0.000 1.261 57 P CA -0.349 62.808 63.100 0.095 0.000 0.800 57 P CB 0.839 32.559 31.700 0.033 0.000 1.066 58 S N 0.650 116.362 115.700 0.021 0.000 2.363 58 S HA -0.107 4.364 4.470 0.000 0.000 0.218 58 S C 1.731 176.337 174.600 0.009 0.000 1.035 58 S CA 1.678 59.887 58.200 0.015 0.000 1.043 58 S CB -1.395 61.806 63.200 0.002 0.000 0.986 58 S HN 0.751 nan 8.310 nan 0.000 0.423 59 G N 1.904 110.703 108.800 -0.002 0.000 3.392 59 G HA2 0.398 4.358 3.960 0.000 0.000 0.247 59 G HA3 0.398 4.358 3.960 0.000 0.000 0.247 59 G C -0.443 174.447 174.900 -0.018 0.000 1.161 59 G CA -0.139 44.956 45.100 -0.007 0.000 1.739 59 G HN 0.274 nan 8.290 nan 0.000 0.619 60 V N 1.565 121.474 119.914 -0.009 0.000 2.531 60 V HA 0.375 4.495 4.120 0.000 0.000 0.301 60 V C -1.888 174.225 176.094 0.031 0.000 1.034 60 V CA -1.807 60.476 62.300 -0.028 0.000 0.865 60 V CB 2.445 34.228 31.823 -0.068 0.000 0.995 60 V HN 0.208 nan 8.190 nan 0.000 0.424 61 P HA 0.153 nan 4.420 nan 0.000 0.269 61 P C 0.101 177.503 177.300 0.170 0.000 1.209 61 P CA -0.190 62.993 63.100 0.138 0.000 0.776 61 P CB 0.664 32.484 31.700 0.200 0.000 0.876 62 D N 0.891 121.355 120.400 0.106 0.000 2.362 62 D HA -0.205 4.435 4.640 0.000 0.000 0.215 62 D C 1.655 177.993 176.300 0.062 0.000 0.978 62 D CA 0.966 55.010 54.000 0.072 0.000 0.921 62 D CB -0.351 40.473 40.800 0.041 0.000 0.895 62 D HN 0.342 nan 8.370 nan 0.000 0.494 63 R N -0.714 119.844 120.500 0.097 0.000 2.092 63 R HA 0.035 4.375 4.340 0.000 0.000 0.231 63 R C 0.020 176.225 176.300 -0.158 0.000 1.119 63 R CA 0.489 56.579 56.100 -0.017 0.000 0.970 63 R CB -0.056 30.235 30.300 -0.015 0.000 0.864 63 R HN 0.208 nan 8.270 nan 0.000 0.440 64 F N -0.253 119.674 119.950 -0.038 0.000 2.408 64 F HA 0.206 4.733 4.527 0.000 0.000 0.344 64 F C 0.215 175.955 175.800 -0.100 0.000 1.112 64 F CA -0.155 57.804 58.000 -0.069 0.000 1.096 64 F CB 1.876 40.855 39.000 -0.034 0.000 1.129 64 F HN -0.251 nan 8.300 nan 0.000 0.486 65 S N 2.781 118.447 115.700 -0.057 0.000 2.750 65 S HA 0.679 5.149 4.470 0.000 0.000 0.276 65 S C -0.542 173.976 174.600 -0.136 0.000 1.165 65 S CA -0.554 57.599 58.200 -0.079 0.000 1.047 65 S CB 0.625 63.776 63.200 -0.082 0.000 1.056 65 S HN 0.911 nan 8.310 nan 0.000 0.481 66 G N 2.650 111.381 108.800 -0.116 0.000 2.371 66 G HA2 0.686 4.646 3.960 0.000 0.000 0.326 66 G HA3 0.686 4.646 3.960 0.000 0.000 0.326 66 G C -0.482 174.397 174.900 -0.036 0.000 1.127 66 G CA -0.468 44.564 45.100 -0.113 0.000 0.885 66 G HN 1.127 nan 8.290 nan 0.000 0.477 67 S N 0.420 116.127 115.700 0.012 0.000 2.688 67 S HA 0.726 5.196 4.470 0.000 0.000 0.275 67 S C -1.043 173.585 174.600 0.046 0.000 1.175 67 S CA -1.167 57.040 58.200 0.012 0.000 0.818 67 S CB 2.077 65.269 63.200 -0.015 0.000 1.157 67 S HN 0.868 nan 8.310 nan 0.000 0.482 68 K N -0.305 120.108 120.400 0.022 0.000 2.156 68 K HA 0.722 5.042 4.320 0.000 0.000 0.254 68 K C 0.019 176.632 176.600 0.022 0.000 0.950 68 K CA -0.647 55.657 56.287 0.027 0.000 0.849 68 K CB 1.747 34.253 32.500 0.010 0.000 1.100 68 K HN 0.535 nan 8.250 nan 0.000 0.434 69 S N 0.622 116.340 115.700 0.030 0.000 3.393 69 S HA 0.422 4.892 4.470 0.000 0.000 0.209 69 S C 0.872 175.485 174.600 0.022 0.000 0.897 69 S CA 0.712 58.925 58.200 0.022 0.000 0.825 69 S CB 0.055 63.270 63.200 0.026 0.000 0.898 69 S HN 0.878 nan 8.310 nan 0.000 0.615 70 G N 0.655 109.474 108.800 0.031 0.000 4.259 70 G HA2 0.150 4.110 3.960 0.000 0.000 0.193 70 G HA3 0.150 4.110 3.960 0.000 0.000 0.193 70 G C 0.738 175.663 174.900 0.042 0.000 1.373 70 G CA 0.134 45.253 45.100 0.032 0.000 1.011 70 G HN 0.403 nan 8.290 nan 0.000 0.408 71 N N 0.160 118.883 118.700 0.039 0.000 2.368 71 N HA 0.073 4.813 4.740 0.000 0.000 0.176 71 N C -0.198 175.343 175.510 0.052 0.000 1.021 71 N CA 0.806 53.881 53.050 0.041 0.000 0.888 71 N CB 0.492 38.998 38.487 0.032 0.000 0.995 71 N HN 0.249 nan 8.380 nan 0.000 0.437 72 T N 0.587 115.175 114.554 0.056 0.000 2.794 72 T HA 0.567 4.917 4.350 0.000 0.000 0.280 72 T C -0.660 174.099 174.700 0.099 0.000 0.987 72 T CA -0.602 61.543 62.100 0.075 0.000 0.993 72 T CB 2.076 70.983 68.868 0.065 0.000 0.939 72 T HN 0.047 nan 8.240 nan 0.000 0.449 73 A N 2.687 125.598 122.820 0.152 0.000 2.291 73 A HA 0.726 5.046 4.320 0.000 0.000 0.311 73 A C 0.353 178.139 177.584 0.337 0.000 1.224 73 A CA -0.618 51.557 52.037 0.230 0.000 0.821 73 A CB 0.893 20.049 19.000 0.261 0.000 1.172 73 A HN 0.690 nan 8.150 nan 0.000 0.494 74 S N 0.935 116.752 115.700 0.196 0.000 2.681 74 S HA 0.708 5.178 4.470 0.000 0.000 0.270 74 S C -0.489 174.044 174.600 -0.112 0.000 1.209 74 S CA -0.454 57.796 58.200 0.083 0.000 0.988 74 S CB 0.856 64.051 63.200 -0.008 0.000 1.006 74 S HN 0.795 nan 8.310 nan 0.000 0.558 75 L N 2.986 123.995 121.223 -0.356 0.000 2.595 75 L HA 0.309 4.649 4.340 0.000 0.000 0.259 75 L C -0.991 175.628 176.870 -0.419 0.000 1.033 75 L CA -0.433 54.047 54.840 -0.599 0.000 0.901 75 L CB 0.825 42.055 42.059 -1.381 0.000 1.151 75 L HN 0.748 nan 8.230 nan 0.000 0.453 76 T N 0.942 115.320 114.554 -0.293 0.000 2.863 76 T HA 0.325 4.675 4.350 0.000 0.000 0.299 76 T C 0.345 174.854 174.700 -0.318 0.000 0.973 76 T CA -0.427 61.517 62.100 -0.259 0.000 0.994 76 T CB 0.922 69.684 68.868 -0.176 0.000 0.961 76 T HN 0.256 nan 8.240 nan 0.000 0.552 77 V N 3.568 123.233 119.914 -0.414 0.000 2.439 77 V HA 0.302 4.422 4.120 0.000 0.000 0.271 77 V C 0.707 176.593 176.094 -0.347 0.000 1.040 77 V CA -0.258 61.709 62.300 -0.557 0.000 1.002 77 V CB 0.868 32.313 31.823 -0.629 0.000 1.000 77 V HN 0.944 nan 8.190 nan 0.000 0.477 78 S N 4.029 119.544 115.700 -0.308 0.000 2.594 78 S HA 0.654 5.124 4.470 0.000 0.000 0.322 78 S C 0.522 175.029 174.600 -0.155 0.000 1.085 78 S CA 0.341 58.429 58.200 -0.187 0.000 1.116 78 S CB 0.546 63.660 63.200 -0.142 0.000 0.979 78 S HN 1.562 nan 8.310 nan 0.000 0.465 79 G N 4.220 112.946 108.800 -0.123 0.000 2.155 79 G HA2 -0.146 3.814 3.960 0.000 0.000 0.135 79 G HA3 -0.146 3.814 3.960 0.000 0.000 0.135 79 G C -0.045 174.812 174.900 -0.072 0.000 1.023 79 G CA -0.546 44.505 45.100 -0.082 0.000 0.688 79 G HN 0.760 nan 8.290 nan 0.000 0.499 80 L N -0.430 120.741 121.223 -0.087 0.000 2.714 80 L HA 0.023 4.363 4.340 0.000 0.000 0.301 80 L C 0.700 177.559 176.870 -0.018 0.000 1.248 80 L CA 1.147 55.948 54.840 -0.066 0.000 0.885 80 L CB 0.476 42.496 42.059 -0.065 0.000 1.143 80 L HN 0.490 nan 8.230 nan 0.000 0.500 81 Q N 1.157 120.963 119.800 0.010 0.000 2.423 81 Q HA 0.429 4.769 4.340 0.000 0.000 0.278 81 Q C 0.403 176.441 176.000 0.062 0.000 1.097 81 Q CA 0.135 55.964 55.803 0.043 0.000 0.809 81 Q CB 1.998 30.779 28.738 0.070 0.000 1.391 81 Q HN 0.623 nan 8.270 nan 0.000 0.428 82 A N 1.547 124.404 122.820 0.063 0.000 1.972 82 A HA -0.187 4.133 4.320 0.000 0.000 0.219 82 A C 1.201 178.845 177.584 0.099 0.000 1.169 82 A CA 1.834 53.913 52.037 0.070 0.000 0.635 82 A CB -0.376 18.660 19.000 0.061 0.000 0.810 82 A HN 0.857 nan 8.150 nan 0.000 0.446 83 E N 0.268 120.542 120.200 0.122 0.000 2.110 83 E HA -0.177 4.173 4.350 0.000 0.000 0.193 83 E C 0.965 177.711 176.600 0.244 0.000 0.988 83 E CA 1.151 57.660 56.400 0.181 0.000 0.804 83 E CB -0.219 29.575 29.700 0.157 0.000 0.745 83 E HN 0.509 nan 8.360 nan 0.000 0.458 84 D N 1.066 121.591 120.400 0.208 0.000 2.348 84 D HA -0.081 4.559 4.640 0.000 0.000 0.216 84 D C 0.401 176.837 176.300 0.227 0.000 0.970 84 D CA 0.438 54.608 54.000 0.283 0.000 0.889 84 D CB -0.140 40.801 40.800 0.236 0.000 0.912 84 D HN 0.254 nan 8.370 nan 0.000 0.524 85 E N 0.769 121.023 120.200 0.090 0.000 2.417 85 E HA 0.280 4.630 4.350 0.000 0.000 0.261 85 E C -0.684 175.816 176.600 -0.167 0.000 1.000 85 E CA -0.178 56.225 56.400 0.005 0.000 0.919 85 E CB 0.433 30.128 29.700 -0.008 0.000 0.955 85 E HN 0.086 nan 8.360 nan 0.000 0.455 86 A N 4.208 127.012 122.820 -0.027 0.000 2.481 86 A HA 0.282 4.602 4.320 0.000 0.000 0.295 86 A C -1.672 175.975 177.584 0.105 0.000 0.986 86 A CA -0.904 51.091 52.037 -0.070 0.000 0.617 86 A CB 0.582 19.466 19.000 -0.193 0.000 1.364 86 A HN 0.653 nan 8.150 nan 0.000 0.452 87 D N 0.067 120.486 120.400 0.030 0.000 2.264 87 D HA 0.648 5.288 4.640 0.000 0.000 0.249 87 D C -1.123 175.145 176.300 -0.055 0.000 1.070 87 D CA 1.054 55.050 54.000 -0.008 0.000 0.912 87 D CB 0.468 41.225 40.800 -0.070 0.000 1.193 87 D HN 0.343 nan 8.370 nan 0.000 0.427 88 Y N 0.553 120.655 120.300 -0.329 0.000 2.492 88 Y HA 0.477 5.027 4.550 0.000 0.000 0.346 88 Y C -0.944 174.810 175.900 -0.243 0.000 0.997 88 Y CA -0.933 57.102 58.100 -0.108 0.000 1.025 88 Y CB 1.335 39.908 38.460 0.189 0.000 1.263 88 Y HN 0.267 nan 8.280 nan 0.000 0.454 89 Y N 0.724 121.383 120.300 0.599 0.000 2.457 89 Y HA 0.558 5.108 4.550 0.000 0.000 0.343 89 Y C -0.288 175.743 175.900 0.218 0.000 0.994 89 Y CA -1.564 56.790 58.100 0.424 0.000 1.031 89 Y CB 1.571 40.336 38.460 0.508 0.000 1.246 89 Y HN 0.769 nan 8.280 nan 0.000 0.449 90 c N -0.066 118.440 118.600 -0.156 0.000 2.341 90 c HA 0.918 5.488 4.570 0.000 0.000 0.338 90 c C 0.265 174.139 174.090 -0.360 0.000 1.257 90 c CA -0.287 55.609 56.329 -0.723 0.000 1.883 90 c CB 0.712 42.351 42.510 -1.451 0.000 2.334 90 c HN 0.839 nan 8.230 nan 0.000 0.524 91 S N 1.259 116.753 115.700 -0.343 0.000 2.753 91 S HA 0.971 5.441 4.470 0.000 0.000 0.302 91 S C -0.258 174.269 174.600 -0.121 0.000 1.104 91 S CA -0.310 57.681 58.200 -0.349 0.000 0.968 91 S CB 1.650 64.697 63.200 -0.254 0.000 1.278 91 S HN 1.134 nan 8.310 nan 0.000 0.549 92 S N -1.120 114.557 115.700 -0.038 0.000 2.707 92 S HA 0.435 4.905 4.470 0.000 0.000 0.268 92 S C -2.316 172.405 174.600 0.202 0.000 1.004 92 S CA -0.666 57.614 58.200 0.133 0.000 0.902 92 S CB 0.311 63.563 63.200 0.088 0.000 1.157 92 S HN 0.753 nan 8.310 nan 0.000 0.468 93 Y N 1.087 121.456 120.300 0.115 0.000 2.609 93 Y HA 0.922 5.472 4.550 0.000 0.000 0.342 93 Y C -0.686 175.065 175.900 -0.249 0.000 1.058 93 Y CA -0.809 57.273 58.100 -0.031 0.000 1.055 93 Y CB 0.803 39.211 38.460 -0.088 0.000 1.292 93 Y HN 0.944 nan 8.280 nan 0.000 0.476 94 E N 0.370 120.660 120.200 0.151 0.000 2.425 94 E HA 0.656 5.006 4.350 0.000 0.000 0.272 94 E C 0.525 177.079 176.600 -0.076 0.000 1.061 94 E CA -0.620 55.797 56.400 0.030 0.000 0.877 94 E CB 0.985 30.636 29.700 -0.082 0.000 1.590 94 E HN 1.496 nan 8.360 nan 0.000 0.462 95 G N 0.595 109.351 108.800 -0.073 0.000 2.646 95 G HA2 -0.397 3.563 3.960 0.000 0.000 0.324 95 G HA3 -0.397 3.563 3.960 0.000 0.000 0.324 95 G C 0.983 175.785 174.900 -0.162 0.000 1.195 95 G CA 1.178 46.209 45.100 -0.115 0.000 0.976 95 G HN 0.794 nan 8.290 nan 0.000 0.546 96 S N 0.502 116.021 115.700 -0.302 0.000 3.334 96 S HA 0.263 4.733 4.470 0.000 0.000 0.224 96 S C 0.064 174.147 174.600 -0.862 0.000 0.959 96 S CA 0.968 58.872 58.200 -0.493 0.000 0.815 96 S CB -0.009 62.995 63.200 -0.327 0.000 0.861 96 S HN 0.955 nan 8.310 nan 0.000 0.596 97 D N 1.583 121.591 120.400 -0.654 0.000 2.255 97 D HA 0.448 5.088 4.640 0.000 0.000 0.249 97 D C -0.438 175.613 176.300 -0.415 0.000 1.078 97 D CA -0.128 53.402 54.000 -0.784 0.000 0.896 97 D CB 0.546 41.092 40.800 -0.423 0.000 1.194 97 D HN 0.361 nan 8.370 nan 0.000 0.429 98 N N 0.709 119.214 118.700 -0.324 0.000 4.066 98 N HA -0.046 4.694 4.740 0.000 0.000 0.113 98 N C -1.891 173.670 175.510 0.084 0.000 0.877 98 N CA -0.454 52.575 53.050 -0.035 0.000 2.844 98 N CB -0.810 37.644 38.487 -0.055 0.000 1.388 98 N HN 0.295 nan 8.380 nan 0.000 0.801 99 F N 0.654 120.612 119.950 0.013 0.000 2.402 99 F HA 0.658 5.185 4.527 0.000 0.000 0.355 99 F C 0.437 176.260 175.800 0.039 0.000 1.123 99 F CA -2.105 55.917 58.000 0.037 0.000 1.021 99 F CB -0.156 38.873 39.000 0.049 0.000 1.160 99 F HN -0.071 nan 8.300 nan 0.000 0.451 100 V N 0.592 120.611 119.914 0.174 0.000 2.481 100 V HA 0.626 4.746 4.120 0.000 0.000 0.286 100 V C -0.905 175.187 176.094 -0.003 0.000 1.042 100 V CA -0.720 61.641 62.300 0.100 0.000 0.928 100 V CB 1.291 33.147 31.823 0.055 0.000 0.986 100 V HN 0.581 nan 8.190 nan 0.000 0.462 101 F N 2.259 122.214 119.950 0.008 0.000 2.492 101 F HA 0.812 5.339 4.527 0.000 0.000 0.327 101 F C 1.126 176.934 175.800 0.014 0.000 1.079 101 F CA 0.146 58.141 58.000 -0.008 0.000 0.967 101 F CB 2.006 40.958 39.000 -0.080 0.000 1.169 101 F HN 0.909 nan 8.300 nan 0.000 0.472 102 G N 0.094 109.069 108.800 0.291 0.000 2.606 102 G HA2 0.316 4.276 3.960 0.000 0.000 0.252 102 G HA3 0.316 4.276 3.960 0.000 0.000 0.252 102 G C 0.722 175.783 174.900 0.269 0.000 1.206 102 G CA 0.024 45.250 45.100 0.209 0.000 0.861 102 G HN 0.756 nan 8.290 nan 0.000 0.561 103 T N -2.152 112.513 114.554 0.184 0.000 3.118 103 T HA 0.406 4.756 4.350 0.000 0.000 0.260 103 T C 1.217 176.044 174.700 0.211 0.000 1.139 103 T CA 0.779 62.980 62.100 0.170 0.000 1.085 103 T CB -0.429 68.501 68.868 0.105 0.000 0.934 103 T HN 2.229 nan 8.240 nan 0.000 0.518 104 G N 0.086 109.034 108.800 0.246 0.000 2.712 104 G HA2 0.190 4.150 3.960 0.000 0.000 0.686 104 G HA3 0.190 4.150 3.960 0.000 0.000 0.686 104 G C -0.672 174.247 174.900 0.031 0.000 1.181 104 G CA -0.658 44.519 45.100 0.129 0.000 0.762 104 G HN 0.654 nan 8.290 nan 0.000 0.641 105 T N 1.592 116.115 114.554 -0.053 0.000 3.109 105 T HA 0.517 4.867 4.350 0.000 0.000 0.311 105 T C 0.001 174.699 174.700 -0.004 0.000 1.011 105 T CA -0.820 61.279 62.100 -0.002 0.000 1.026 105 T CB 1.913 70.806 68.868 0.042 0.000 1.047 105 T HN 0.707 nan 8.240 nan 0.000 0.448 106 K N 1.571 121.962 120.400 -0.016 0.000 2.382 106 K HA 0.475 4.795 4.320 0.000 0.000 0.275 106 K C -0.638 175.949 176.600 -0.021 0.000 1.009 106 K CA -0.226 56.057 56.287 -0.007 0.000 0.970 106 K CB 0.629 33.103 32.500 -0.044 0.000 0.934 106 K HN 0.380 nan 8.250 nan 0.000 0.479 107 V N 3.877 123.807 119.914 0.026 0.000 2.378 107 V HA 0.328 4.448 4.120 0.000 0.000 0.288 107 V C -1.004 175.089 176.094 -0.003 0.000 1.016 107 V CA -0.342 61.945 62.300 -0.020 0.000 0.840 107 V CB 1.897 33.692 31.823 -0.046 0.000 0.994 107 V HN 0.834 nan 8.190 nan 0.000 0.431 108 T N 5.257 119.789 114.554 -0.038 0.000 2.829 108 T HA 0.498 4.848 4.350 0.000 0.000 0.280 108 T C -0.504 174.202 174.700 0.011 0.000 0.999 108 T CA -0.386 61.703 62.100 -0.018 0.000 0.983 108 T CB 1.731 70.554 68.868 -0.075 0.000 0.968 108 T HN 0.322 nan 8.240 nan 0.000 0.446 109 V N 4.517 124.459 119.914 0.046 0.000 2.348 109 V HA 0.224 4.344 4.120 0.000 0.000 0.270 109 V C -0.036 176.125 176.094 0.111 0.000 1.037 109 V CA -0.890 61.445 62.300 0.058 0.000 0.872 109 V CB 0.693 32.547 31.823 0.051 0.000 1.002 109 V HN 0.638 nan 8.190 nan 0.000 0.464 110 L N 5.011 126.302 121.223 0.114 0.000 2.562 110 L HA 0.293 4.633 4.340 0.000 0.000 0.271 110 L C 1.281 178.229 176.870 0.129 0.000 1.167 110 L CA 0.804 55.759 54.840 0.191 0.000 0.917 110 L CB 0.618 42.767 42.059 0.151 0.000 1.187 110 L HN 0.747 nan 8.230 nan 0.000 0.482 111 G N 3.407 112.289 108.800 0.135 0.000 3.228 111 G HA2 0.099 4.059 3.960 0.000 0.000 0.245 111 G HA3 0.099 4.059 3.960 0.000 0.000 0.245 111 G C 0.301 175.136 174.900 -0.110 0.000 1.051 111 G CA -0.017 45.098 45.100 0.025 0.000 0.809 111 G HN 0.496 nan 8.290 nan 0.000 0.531 112 Q N 0.078 119.728 119.800 -0.250 0.000 2.418 112 Q HA 0.355 4.695 4.340 0.000 0.000 0.282 112 Q C -2.955 172.880 176.000 -0.274 0.000 1.044 112 Q CA -1.645 53.886 55.803 -0.452 0.000 0.813 112 Q CB 3.062 31.222 28.738 -0.964 0.000 1.428 112 Q HN -0.064 nan 8.270 nan 0.000 0.402 113 P HA 0.002 nan 4.420 nan 0.000 0.267 113 P C -1.037 176.364 177.300 0.168 0.000 1.201 113 P CA 0.325 63.440 63.100 0.024 0.000 0.775 113 P CB 0.462 32.168 31.700 0.009 0.000 0.854 114 K N 1.338 121.862 120.400 0.206 0.000 2.297 114 K HA 0.544 4.864 4.320 0.000 0.000 0.286 114 K C -0.326 176.412 176.600 0.230 0.000 1.053 114 K CA -0.167 56.279 56.287 0.265 0.000 0.940 114 K CB 0.642 33.245 32.500 0.171 0.000 1.019 114 K HN 0.473 nan 8.250 nan 0.000 0.475 115 A N 3.683 126.687 122.820 0.305 0.000 2.401 115 A HA 0.502 4.822 4.320 0.000 0.000 0.310 115 A C -1.042 176.700 177.584 0.264 0.000 1.075 115 A CA -0.963 51.222 52.037 0.246 0.000 0.746 115 A CB 1.045 20.184 19.000 0.232 0.000 1.277 115 A HN 0.660 nan 8.150 nan 0.000 0.425 116 N N 1.815 120.619 118.700 0.173 0.000 2.407 116 N HA 0.526 5.266 4.740 0.000 0.000 0.277 116 N C -2.950 172.578 175.510 0.030 0.000 0.995 116 N CA -1.269 51.848 53.050 0.111 0.000 0.903 116 N CB 1.508 40.066 38.487 0.117 0.000 1.218 116 N HN 0.324 nan 8.380 nan 0.000 0.487 117 P HA 0.025 nan 4.420 nan 0.000 0.263 117 P C -0.282 177.021 177.300 0.006 0.000 1.195 117 P CA 0.043 63.112 63.100 -0.051 0.000 0.762 117 P CB 0.092 31.616 31.700 -0.293 0.000 0.799 118 T N 0.123 114.718 114.554 0.068 0.000 2.863 118 T HA 0.273 4.623 4.350 0.000 0.000 0.299 118 T C 0.101 174.837 174.700 0.059 0.000 0.973 118 T CA -0.614 61.520 62.100 0.056 0.000 0.994 118 T CB -0.272 68.635 68.868 0.065 0.000 0.961 118 T HN 0.036 nan 8.240 nan 0.000 0.552 119 V N 5.411 125.340 119.914 0.024 0.000 2.259 119 V HA 0.303 4.423 4.120 0.000 0.000 0.267 119 V C 0.552 176.662 176.094 0.026 0.000 1.051 119 V CA -0.660 61.646 62.300 0.011 0.000 0.830 119 V CB 0.418 32.214 31.823 -0.046 0.000 1.080 119 V HN 1.078 nan 8.190 nan 0.000 0.467 120 T N 4.180 118.786 114.554 0.086 0.000 2.744 120 T HA 0.627 4.977 4.350 0.000 0.000 0.291 120 T C -0.580 174.246 174.700 0.209 0.000 0.957 120 T CA -0.531 61.627 62.100 0.097 0.000 1.002 120 T CB 1.650 70.592 68.868 0.123 0.000 0.919 120 T HN 0.254 nan 8.240 nan 0.000 0.468 121 L N 4.083 125.362 121.223 0.093 0.000 2.296 121 L HA 0.708 5.048 4.340 0.000 0.000 0.286 121 L C -1.623 175.331 176.870 0.140 0.000 1.023 121 L CA -1.102 53.858 54.840 0.201 0.000 0.812 121 L CB 0.203 42.322 42.059 0.099 0.000 1.223 121 L HN 0.556 nan 8.230 nan 0.000 0.421 122 F N 5.971 125.967 119.950 0.077 0.000 2.450 122 F HA 0.730 5.257 4.527 0.000 0.000 0.332 122 F C -1.967 173.852 175.800 0.032 0.000 1.093 122 F CA -2.348 55.684 58.000 0.053 0.000 1.003 122 F CB 0.914 39.928 39.000 0.024 0.000 1.151 122 F HN 0.419 nan 8.300 nan 0.000 0.474 123 P HA 0.316 nan 4.420 nan 0.000 0.280 123 P C -2.761 174.493 177.300 -0.076 0.000 1.272 123 P CA -1.984 61.114 63.100 -0.003 0.000 0.819 123 P CB 0.315 32.130 31.700 0.193 0.000 1.122 124 P HA 0.088 nan 4.420 nan 0.000 0.276 124 P C -0.049 177.206 177.300 -0.074 0.000 1.230 124 P CA 0.043 63.006 63.100 -0.229 0.000 0.776 124 P CB 0.059 31.506 31.700 -0.422 0.000 0.888 125 S N 1.435 117.116 115.700 -0.032 0.000 2.576 125 S HA 0.020 4.490 4.470 0.000 0.000 0.272 125 S C 1.603 176.218 174.600 0.024 0.000 1.352 125 S CA 0.013 58.220 58.200 0.012 0.000 1.021 125 S CB -0.283 62.922 63.200 0.007 0.000 0.887 125 S HN 0.594 nan 8.310 nan 0.000 0.542 126 S N 1.067 116.791 115.700 0.040 0.000 2.365 126 S HA -0.242 4.228 4.470 0.000 0.000 0.225 126 S C 1.470 176.087 174.600 0.029 0.000 1.039 126 S CA 1.506 59.732 58.200 0.043 0.000 1.033 126 S CB -0.788 62.436 63.200 0.040 0.000 0.887 126 S HN 0.746 nan 8.310 nan 0.000 0.447 127 E N 1.278 121.489 120.200 0.018 0.000 2.051 127 E HA -0.063 4.287 4.350 0.000 0.000 0.192 127 E C 2.198 178.796 176.600 -0.002 0.000 0.991 127 E CA 1.250 57.655 56.400 0.007 0.000 0.799 127 E CB -0.297 29.405 29.700 0.004 0.000 0.748 127 E HN 0.645 nan 8.360 nan 0.000 0.449 128 E N -0.359 119.833 120.200 -0.013 0.000 2.204 128 E HA -0.165 4.185 4.350 0.000 0.000 0.195 128 E C 1.038 177.622 176.600 -0.026 0.000 0.990 128 E CA 0.589 56.969 56.400 -0.033 0.000 0.821 128 E CB 0.140 29.803 29.700 -0.063 0.000 0.750 128 E HN 0.125 nan 8.360 nan 0.000 0.477 129 L N 0.750 121.969 121.223 -0.006 0.000 2.591 129 L HA -0.013 4.327 4.340 0.000 0.000 0.228 129 L C 1.892 178.777 176.870 0.025 0.000 1.133 129 L CA 0.844 55.696 54.840 0.019 0.000 0.880 129 L CB -0.116 41.977 42.059 0.057 0.000 1.033 129 L HN 0.027 nan 8.230 nan 0.000 0.450 130 Q N -0.682 119.127 119.800 0.016 0.000 2.212 130 Q HA 0.176 4.516 4.340 0.000 0.000 0.199 130 Q C 2.180 178.184 176.000 0.007 0.000 0.950 130 Q CA 1.170 56.982 55.803 0.014 0.000 0.863 130 Q CB -0.119 28.626 28.738 0.012 0.000 0.944 130 Q HN 0.386 nan 8.270 nan 0.000 0.465 131 A N 0.906 123.726 122.820 -0.000 0.000 2.206 131 A HA -0.052 4.268 4.320 0.000 0.000 0.211 131 A C 0.909 178.490 177.584 -0.005 0.000 1.158 131 A CA 0.684 52.717 52.037 -0.006 0.000 0.761 131 A CB -0.353 18.638 19.000 -0.015 0.000 0.801 131 A HN 0.582 nan 8.150 nan 0.000 0.473 132 N N -2.067 116.633 118.700 -0.001 0.000 2.850 132 N HA -0.154 4.586 4.740 0.000 0.000 0.249 132 N C -0.563 174.942 175.510 -0.008 0.000 1.060 132 N CA 0.842 53.894 53.050 0.003 0.000 0.825 132 N CB -0.649 37.842 38.487 0.006 0.000 1.132 132 N HN 0.389 nan 8.380 nan 0.000 0.564 133 K N 0.749 121.135 120.400 -0.024 0.000 2.098 133 K HA 0.754 5.074 4.320 0.000 0.000 0.258 133 K C -0.523 176.031 176.600 -0.076 0.000 0.973 133 K CA 0.056 56.316 56.287 -0.045 0.000 0.898 133 K CB 1.717 34.186 32.500 -0.051 0.000 1.057 133 K HN 0.274 nan 8.250 nan 0.000 0.447 134 A N 1.239 123.994 122.820 -0.110 0.000 2.446 134 A HA 0.526 4.846 4.320 0.000 0.000 0.282 134 A C -1.139 176.294 177.584 -0.251 0.000 1.102 134 A CA -0.569 51.337 52.037 -0.219 0.000 0.737 134 A CB 1.091 19.956 19.000 -0.225 0.000 1.212 134 A HN 0.555 nan 8.150 nan 0.000 0.434 135 T N 2.414 116.804 114.554 -0.275 0.000 2.921 135 T HA 0.623 4.973 4.350 0.000 0.000 0.297 135 T C -1.200 173.334 174.700 -0.276 0.000 1.013 135 T CA -0.422 61.535 62.100 -0.239 0.000 0.990 135 T CB 0.353 69.166 68.868 -0.091 0.000 1.023 135 T HN 0.416 nan 8.240 nan 0.000 0.447 136 L N 4.213 125.267 121.223 -0.282 0.000 2.322 136 L HA 0.752 5.093 4.340 0.000 0.000 0.279 136 L C -0.231 176.707 176.870 0.113 0.000 1.036 136 L CA -0.689 54.081 54.840 -0.115 0.000 0.807 136 L CB 1.900 43.888 42.059 -0.119 0.000 1.226 136 L HN 0.519 nan 8.230 nan 0.000 0.433 137 V N 0.806 120.840 119.914 0.200 0.000 2.540 137 V HA 0.340 4.460 4.120 0.000 0.000 0.302 137 V C -0.636 175.668 176.094 0.350 0.000 1.035 137 V CA -0.645 61.791 62.300 0.227 0.000 0.873 137 V CB 1.842 33.603 31.823 -0.103 0.000 0.992 137 V HN 0.863 nan 8.190 nan 0.000 0.428 138 c N 6.817 125.626 118.600 0.349 0.000 2.239 138 c HA 0.654 5.224 4.570 0.000 0.000 0.323 138 c C -0.129 174.035 174.090 0.123 0.000 1.205 138 c CA -0.585 55.822 56.329 0.130 0.000 1.584 138 c CB -0.396 41.970 42.510 -0.240 0.000 2.201 138 c HN 0.822 nan 8.230 nan 0.000 0.475 139 L N 7.687 129.003 121.223 0.155 0.000 2.276 139 L HA 0.641 4.981 4.340 0.000 0.000 0.286 139 L C -0.506 176.440 176.870 0.127 0.000 1.061 139 L CA 0.325 55.241 54.840 0.126 0.000 0.807 139 L CB 0.621 42.760 42.059 0.134 0.000 1.177 139 L HN 0.617 nan 8.230 nan 0.000 0.429 140 I N 5.215 125.863 120.570 0.130 0.000 2.359 140 I HA 0.415 4.585 4.170 0.000 0.000 0.284 140 I C -0.146 176.151 176.117 0.301 0.000 1.018 140 I CA -0.115 61.268 61.300 0.139 0.000 1.173 140 I CB 1.024 39.047 38.000 0.039 0.000 1.326 140 I HN 0.686 nan 8.210 nan 0.000 0.462 141 S N 2.940 118.791 115.700 0.252 0.000 2.677 141 S HA 0.508 4.978 4.470 0.000 0.000 0.304 141 S C -0.425 174.335 174.600 0.266 0.000 1.108 141 S CA -0.830 57.514 58.200 0.240 0.000 0.944 141 S CB 1.737 65.016 63.200 0.132 0.000 1.127 141 S HN 0.679 nan 8.310 nan 0.000 0.511 142 D N 0.706 121.187 120.400 0.135 0.000 2.828 142 D HA -0.139 4.501 4.640 0.000 0.000 0.241 142 D C -0.801 175.617 176.300 0.198 0.000 1.142 142 D CA 1.041 55.102 54.000 0.102 0.000 0.755 142 D CB -1.499 39.355 40.800 0.091 0.000 1.014 142 D HN 0.564 nan 8.370 nan 0.000 0.420 143 F N -0.931 119.074 119.950 0.091 0.000 2.577 143 F HA 0.757 5.284 4.527 0.000 0.000 0.318 143 F C -1.059 174.883 175.800 0.237 0.000 1.065 143 F CA -1.417 56.610 58.000 0.046 0.000 0.929 143 F CB 1.594 40.444 39.000 -0.250 0.000 1.237 143 F HN -0.081 nan 8.300 nan 0.000 0.468 144 Y N 2.870 123.374 120.300 0.339 0.000 2.441 144 Y HA 0.462 5.012 4.550 0.000 0.000 0.334 144 Y C -2.627 173.505 175.900 0.387 0.000 1.061 144 Y CA -2.266 56.014 58.100 0.301 0.000 1.032 144 Y CB 2.993 41.576 38.460 0.206 0.000 1.266 144 Y HN 0.353 nan 8.280 nan 0.000 0.441 145 P HA 0.213 nan 4.420 nan 0.000 0.231 145 P C 0.240 177.166 177.300 -0.624 0.000 1.168 145 P CA 1.738 64.349 63.100 -0.814 0.000 0.779 145 P CB 0.634 32.028 31.700 -0.510 0.000 0.844 146 G N -1.807 106.854 108.800 -0.231 0.000 2.157 146 G HA2 0.124 4.084 3.960 0.000 0.000 0.118 146 G HA3 0.124 4.084 3.960 0.000 0.000 0.118 146 G C -0.071 174.727 174.900 -0.170 0.000 1.032 146 G CA -0.271 44.440 45.100 -0.648 0.000 0.697 146 G HN 0.533 nan 8.290 nan 0.000 0.495 147 A N -0.146 122.711 122.820 0.063 0.000 2.411 147 A HA 0.899 5.219 4.320 0.000 0.000 0.285 147 A C -0.148 177.474 177.584 0.063 0.000 1.129 147 A CA -0.109 51.953 52.037 0.041 0.000 0.736 147 A CB 1.616 20.607 19.000 -0.015 0.000 1.186 147 A HN 1.794 nan 8.150 nan 0.000 0.445 148 V N 0.105 119.995 119.914 -0.041 0.000 2.555 148 V HA 0.836 4.956 4.120 0.000 0.000 0.302 148 V C -0.089 175.966 176.094 -0.066 0.000 1.038 148 V CA -0.439 61.769 62.300 -0.153 0.000 0.887 148 V CB 1.425 32.969 31.823 -0.465 0.000 0.991 148 V HN 0.638 nan 8.190 nan 0.000 0.434 149 T N 4.069 118.591 114.554 -0.054 0.000 2.767 149 T HA 0.672 5.022 4.350 0.000 0.000 0.284 149 T C -0.233 174.436 174.700 -0.052 0.000 0.973 149 T CA -0.210 61.874 62.100 -0.027 0.000 0.996 149 T CB 1.357 70.223 68.868 -0.004 0.000 0.927 149 T HN 0.715 nan 8.240 nan 0.000 0.456 150 V N 2.142 122.036 119.914 -0.034 0.000 2.769 150 V HA 0.971 5.091 4.120 0.000 0.000 0.312 150 V C -0.123 175.956 176.094 -0.025 0.000 1.058 150 V CA -0.950 61.312 62.300 -0.064 0.000 0.952 150 V CB 1.670 33.465 31.823 -0.045 0.000 1.019 150 V HN 1.066 nan 8.190 nan 0.000 0.445 151 A N 2.365 125.130 122.820 -0.091 0.000 2.532 151 A HA 0.691 5.011 4.320 0.000 0.000 0.296 151 A C -1.914 175.639 177.584 -0.051 0.000 1.058 151 A CA -0.585 51.454 52.037 0.004 0.000 0.729 151 A CB 0.794 19.802 19.000 0.014 0.000 1.285 151 A HN 0.723 nan 8.150 nan 0.000 0.396 152 W N 1.555 122.872 121.300 0.029 0.000 2.570 152 W HA 0.722 5.382 4.660 0.000 0.000 0.337 152 W C 0.138 176.665 176.519 0.013 0.000 1.067 152 W CA -0.291 57.081 57.345 0.044 0.000 1.229 152 W CB 1.956 31.457 29.460 0.068 0.000 1.355 152 W HN 0.578 nan 8.180 nan 0.000 0.555 153 K N 1.658 122.222 120.400 0.274 0.000 2.259 153 K HA 0.810 5.130 4.320 0.000 0.000 0.249 153 K C -0.956 175.598 176.600 -0.076 0.000 0.942 153 K CA -0.812 55.529 56.287 0.091 0.000 0.816 153 K CB 2.021 34.551 32.500 0.051 0.000 1.155 153 K HN 0.388 nan 8.250 nan 0.000 0.428 154 A N 2.394 125.062 122.820 -0.253 0.000 2.409 154 A HA 0.461 4.781 4.320 0.000 0.000 0.300 154 A C -0.954 176.511 177.584 -0.198 0.000 1.273 154 A CA -0.427 51.218 52.037 -0.653 0.000 0.774 154 A CB 0.107 18.574 19.000 -0.888 0.000 1.144 154 A HN 0.798 nan 8.150 nan 0.000 0.472 155 D N 1.791 122.129 120.400 -0.103 0.000 2.800 155 D HA -0.187 4.453 4.640 0.000 0.000 0.232 155 D C 1.193 177.498 176.300 0.010 0.000 1.137 155 D CA 2.686 56.703 54.000 0.029 0.000 0.718 155 D CB -1.181 39.689 40.800 0.116 0.000 1.084 155 D HN 1.985 nan 8.370 nan 0.000 0.432 156 G N -1.270 107.527 108.800 -0.005 0.000 2.162 156 G HA2 -0.306 3.654 3.960 0.000 0.000 0.260 156 G HA3 -0.306 3.654 3.960 0.000 0.000 0.260 156 G C 0.309 175.213 174.900 0.006 0.000 0.976 156 G CA 0.582 45.686 45.100 0.006 0.000 0.655 156 G HN 0.599 nan 8.290 nan 0.000 0.533 157 S N 2.126 117.825 115.700 -0.002 0.000 2.498 157 S HA 0.607 5.077 4.470 0.000 0.000 0.317 157 S C -2.284 172.321 174.600 0.008 0.000 1.090 157 S CA -0.872 57.333 58.200 0.007 0.000 1.089 157 S CB 2.723 65.931 63.200 0.013 0.000 0.997 157 S HN 0.298 nan 8.310 nan 0.000 0.470 158 P HA 0.195 nan 4.420 nan 0.000 0.281 158 P C -0.513 176.816 177.300 0.048 0.000 1.286 158 P CA -0.316 62.809 63.100 0.042 0.000 0.772 158 P CB 0.512 32.237 31.700 0.042 0.000 0.862 159 V N 5.093 125.049 119.914 0.069 0.000 2.715 159 V HA 0.191 4.311 4.120 0.000 0.000 0.299 159 V C 1.067 177.203 176.094 0.069 0.000 1.054 159 V CA 0.296 62.631 62.300 0.059 0.000 1.077 159 V CB 0.242 32.098 31.823 0.055 0.000 0.972 159 V HN 0.639 nan 8.190 nan 0.000 0.484 160 K N 2.639 123.059 120.400 0.033 0.000 3.072 160 K HA 0.619 4.939 4.320 0.000 0.000 0.216 160 K C -0.398 176.200 176.600 -0.004 0.000 1.253 160 K CA 0.176 56.477 56.287 0.023 0.000 0.891 160 K CB 0.899 33.417 32.500 0.030 0.000 1.224 160 K HN 0.716 nan 8.250 nan 0.000 0.570 161 A N -0.286 122.516 122.820 -0.029 0.000 2.442 161 A HA 0.393 4.713 4.320 0.000 0.000 0.158 161 A C 1.010 178.552 177.584 -0.070 0.000 1.759 161 A CA 0.575 52.591 52.037 -0.035 0.000 1.304 161 A CB 0.642 19.633 19.000 -0.014 0.000 1.570 161 A HN 0.581 nan 8.150 nan 0.000 0.440 162 G N -0.192 108.535 108.800 -0.121 0.000 4.596 162 G HA2 0.463 4.423 3.960 0.000 0.000 0.276 162 G HA3 0.463 4.423 3.960 0.000 0.000 0.276 162 G C -0.533 174.192 174.900 -0.293 0.000 1.013 162 G CA 0.382 45.373 45.100 -0.182 0.000 0.778 162 G HN 0.392 nan 8.290 nan 0.000 0.389 163 V N 0.958 120.719 119.914 -0.255 0.000 2.417 163 V HA 0.586 4.706 4.120 0.000 0.000 0.291 163 V C -0.703 175.246 176.094 -0.242 0.000 1.024 163 V CA -0.682 61.443 62.300 -0.292 0.000 0.861 163 V CB 1.543 33.276 31.823 -0.151 0.000 0.985 163 V HN 0.223 nan 8.190 nan 0.000 0.436 164 E N 2.063 122.028 120.200 -0.391 0.000 2.222 164 E HA 0.737 5.087 4.350 0.000 0.000 0.267 164 E C -0.633 175.931 176.600 -0.059 0.000 0.884 164 E CA -0.333 55.893 56.400 -0.290 0.000 0.764 164 E CB 2.273 31.663 29.700 -0.516 0.000 1.169 164 E HN 0.734 nan 8.360 nan 0.000 0.413 165 T N 0.897 115.489 114.554 0.065 0.000 2.906 165 T HA 0.576 4.926 4.350 0.000 0.000 0.295 165 T C -0.653 174.129 174.700 0.136 0.000 1.061 165 T CA -1.039 61.153 62.100 0.154 0.000 1.000 165 T CB 1.502 70.464 68.868 0.157 0.000 1.103 165 T HN 0.545 nan 8.240 nan 0.000 0.486 166 T N 0.207 114.853 114.554 0.153 0.000 2.902 166 T HA 0.531 4.881 4.350 0.000 0.000 0.283 166 T C -0.061 174.716 174.700 0.128 0.000 1.009 166 T CA -1.056 61.123 62.100 0.132 0.000 1.051 166 T CB 0.817 69.763 68.868 0.131 0.000 0.999 166 T HN 0.245 nan 8.240 nan 0.000 0.474 167 K N 2.751 123.219 120.400 0.114 0.000 2.448 167 K HA 0.174 4.494 4.320 0.000 0.000 0.278 167 K C -2.378 174.314 176.600 0.153 0.000 1.009 167 K CA -1.146 55.213 56.287 0.120 0.000 0.995 167 K CB 0.319 32.879 32.500 0.100 0.000 0.917 167 K HN 0.502 nan 8.250 nan 0.000 0.481 168 P HA 0.077 nan 4.420 nan 0.000 0.281 168 P C -0.823 176.683 177.300 0.344 0.000 1.286 168 P CA -0.213 63.052 63.100 0.276 0.000 0.772 168 P CB 0.857 32.723 31.700 0.277 0.000 0.862 169 S N 3.171 119.012 115.700 0.235 0.000 2.449 169 S HA 0.335 4.805 4.470 0.000 0.000 0.310 169 S C -0.066 174.447 174.600 -0.146 0.000 1.096 169 S CA -0.961 57.289 58.200 0.083 0.000 1.095 169 S CB 0.600 63.821 63.200 0.036 0.000 1.007 169 S HN 0.274 nan 8.310 nan 0.000 0.474 170 K N 3.607 123.729 120.400 -0.463 0.000 2.453 170 K HA 0.035 4.355 4.320 0.000 0.000 0.280 170 K C 0.514 176.904 176.600 -0.349 0.000 1.045 170 K CA 0.350 56.197 56.287 -0.733 0.000 1.059 170 K CB 0.281 32.402 32.500 -0.631 0.000 0.901 170 K HN 0.739 nan 8.250 nan 0.000 0.475 171 Q N 1.406 121.023 119.800 -0.304 0.000 2.179 171 Q HA 0.072 4.412 4.340 0.000 0.000 0.174 171 Q C 1.030 176.950 176.000 -0.134 0.000 1.044 171 Q CA -0.478 55.224 55.803 -0.168 0.000 1.105 171 Q CB 0.738 29.399 28.738 -0.129 0.000 1.213 171 Q HN 0.672 nan 8.270 nan 0.000 0.574 172 S N 0.159 115.805 115.700 -0.089 0.000 2.402 172 S HA -0.109 4.361 4.470 0.000 0.000 0.229 172 S C 0.990 175.550 174.600 -0.068 0.000 1.021 172 S CA 1.585 59.744 58.200 -0.068 0.000 0.974 172 S CB -0.332 62.840 63.200 -0.047 0.000 0.800 172 S HN 0.620 nan 8.310 nan 0.000 0.484 173 N N 0.408 119.066 118.700 -0.070 0.000 2.295 173 N HA 0.247 4.987 4.740 0.000 0.000 0.221 173 N C 0.153 175.618 175.510 -0.076 0.000 1.129 173 N CA 0.289 53.303 53.050 -0.060 0.000 0.836 173 N CB -0.470 37.993 38.487 -0.040 0.000 1.040 173 N HN 0.384 nan 8.380 nan 0.000 0.494 174 N N -1.702 116.936 118.700 -0.104 0.000 2.946 174 N HA -0.279 4.461 4.740 0.000 0.000 0.223 174 N C -0.607 174.838 175.510 -0.108 0.000 0.850 174 N CA 1.788 54.765 53.050 -0.121 0.000 1.057 174 N CB -0.817 37.605 38.487 -0.109 0.000 1.020 174 N HN 0.456 nan 8.380 nan 0.000 0.616 175 K N -0.357 120.004 120.400 -0.065 0.000 2.318 175 K HA 0.412 4.732 4.320 0.000 0.000 0.243 175 K C -0.421 176.068 176.600 -0.185 0.000 1.047 175 K CA -0.104 56.200 56.287 0.029 0.000 0.937 175 K CB 0.307 32.842 32.500 0.058 0.000 1.225 175 K HN 0.001 nan 8.250 nan 0.000 0.506 176 Y N -0.843 119.217 120.300 -0.401 0.000 2.587 176 Y HA 0.560 5.110 4.550 0.000 0.000 0.337 176 Y C -0.389 175.067 175.900 -0.740 0.000 1.065 176 Y CA -0.960 56.735 58.100 -0.676 0.000 1.126 176 Y CB 2.146 39.942 38.460 -1.107 0.000 1.279 176 Y HN 0.587 nan 8.280 nan 0.000 0.489 177 A N 0.913 123.587 122.820 -0.243 0.000 2.393 177 A HA 0.935 5.255 4.320 0.000 0.000 0.306 177 A C -1.267 176.420 177.584 0.172 0.000 1.050 177 A CA -0.222 51.813 52.037 -0.003 0.000 0.724 177 A CB 0.968 19.975 19.000 0.011 0.000 1.248 177 A HN 0.888 nan 8.150 nan 0.000 0.424 178 A N 0.785 123.809 122.820 0.339 0.000 2.483 178 A HA 0.985 5.305 4.320 0.000 0.000 0.286 178 A C -0.314 177.379 177.584 0.182 0.000 1.207 178 A CA -0.611 51.586 52.037 0.266 0.000 0.764 178 A CB 1.528 20.719 19.000 0.318 0.000 1.341 178 A HN 1.362 nan 8.150 nan 0.000 0.428 179 S N -0.338 115.454 115.700 0.154 0.000 2.562 179 S HA 0.629 5.099 4.470 0.000 0.000 0.274 179 S C -0.808 173.917 174.600 0.208 0.000 1.160 179 S CA -0.103 58.182 58.200 0.142 0.000 0.933 179 S CB 1.614 64.864 63.200 0.084 0.000 1.100 179 S HN 1.593 nan 8.310 nan 0.000 0.468 180 S N 2.391 118.253 115.700 0.270 0.000 2.536 180 S HA 0.910 5.380 4.470 0.000 0.000 0.298 180 S C -1.073 173.910 174.600 0.639 0.000 1.083 180 S CA -0.665 57.799 58.200 0.440 0.000 0.995 180 S CB 1.094 64.579 63.200 0.476 0.000 1.058 180 S HN 0.773 nan 8.310 nan 0.000 0.488 181 Y N 0.510 120.974 120.300 0.274 0.000 2.602 181 Y HA 0.833 5.383 4.550 0.000 0.000 0.342 181 Y C -1.381 174.295 175.900 -0.373 0.000 1.029 181 Y CA -2.066 56.063 58.100 0.049 0.000 1.080 181 Y CB 1.059 39.494 38.460 -0.042 0.000 1.284 181 Y HN 0.763 nan 8.280 nan 0.000 0.485 182 L N 2.275 123.185 121.223 -0.521 0.000 2.406 182 L HA 0.539 4.879 4.340 0.000 0.000 0.272 182 L C -0.796 175.856 176.870 -0.362 0.000 0.980 182 L CA -0.613 53.794 54.840 -0.722 0.000 0.831 182 L CB 2.112 43.428 42.059 -1.238 0.000 1.253 182 L HN 0.879 nan 8.230 nan 0.000 0.406 183 S N 4.544 120.083 115.700 -0.268 0.000 2.454 183 S HA 0.800 5.270 4.470 0.000 0.000 0.306 183 S C -0.674 173.837 174.600 -0.148 0.000 1.100 183 S CA -0.621 57.483 58.200 -0.160 0.000 1.087 183 S CB 0.739 63.894 63.200 -0.075 0.000 1.019 183 S HN 0.367 nan 8.310 nan 0.000 0.480 184 L N 2.496 123.637 121.223 -0.137 0.000 2.250 184 L HA 0.618 4.958 4.340 0.000 0.000 0.252 184 L C 0.693 177.538 176.870 -0.042 0.000 1.054 184 L CA -0.861 53.937 54.840 -0.070 0.000 0.856 184 L CB 0.525 42.552 42.059 -0.053 0.000 1.443 184 L HN 0.755 nan 8.230 nan 0.000 0.427 185 T N -2.127 112.433 114.554 0.010 0.000 2.913 185 T HA 0.298 4.648 4.350 0.000 0.000 0.297 185 T C -1.818 172.924 174.700 0.071 0.000 1.029 185 T CA -1.284 60.836 62.100 0.033 0.000 1.104 185 T CB 1.019 69.917 68.868 0.050 0.000 0.964 185 T HN 0.478 nan 8.240 nan 0.000 0.532 186 P HA -0.107 nan 4.420 nan 0.000 0.226 186 P C 1.147 178.557 177.300 0.183 0.000 1.146 186 P CA 0.884 64.063 63.100 0.132 0.000 0.773 186 P CB 0.158 31.912 31.700 0.090 0.000 0.772 187 E N 0.432 120.716 120.200 0.139 0.000 2.162 187 E HA -0.100 4.250 4.350 0.000 0.000 0.193 187 E C 1.931 178.636 176.600 0.175 0.000 0.953 187 E CA 0.624 57.102 56.400 0.130 0.000 0.849 187 E CB -0.887 28.865 29.700 0.086 0.000 0.810 187 E HN 0.149 nan 8.360 nan 0.000 0.470 188 Q N 0.019 119.932 119.800 0.188 0.000 2.152 188 Q HA -0.154 4.187 4.340 0.000 0.000 0.206 188 Q C 1.890 178.131 176.000 0.402 0.000 0.985 188 Q CA 1.972 57.932 55.803 0.262 0.000 0.863 188 Q CB -0.318 28.539 28.738 0.200 0.000 0.904 188 Q HN 0.506 nan 8.270 nan 0.000 0.422 189 W N 1.210 122.547 121.300 0.062 0.000 2.348 189 W HA -0.238 4.422 4.660 0.000 0.000 0.324 189 W C 1.647 178.250 176.519 0.142 0.000 1.209 189 W CA 1.252 58.593 57.345 -0.006 0.000 1.275 189 W CB -0.161 29.232 29.460 -0.113 0.000 1.175 189 W HN 0.004 nan 8.180 nan 0.000 0.461 190 K N 0.520 120.989 120.400 0.115 0.000 2.228 190 K HA -0.246 4.074 4.320 0.000 0.000 0.205 190 K C 2.110 178.704 176.600 -0.009 0.000 1.045 190 K CA 2.091 58.335 56.287 -0.070 0.000 0.931 190 K CB -0.509 31.999 32.500 0.015 0.000 0.727 190 K HN 0.187 nan 8.250 nan 0.000 0.458 191 S N 0.093 115.859 115.700 0.109 0.000 2.507 191 S HA -0.092 4.378 4.470 0.000 0.000 0.235 191 S C 0.304 174.884 174.600 -0.034 0.000 0.988 191 S CA 0.294 58.525 58.200 0.052 0.000 0.944 191 S CB -0.210 63.027 63.200 0.062 0.000 0.762 191 S HN 0.246 nan 8.310 nan 0.000 0.526 192 H N -0.293 118.796 119.070 0.031 0.000 2.616 192 H HA 0.632 5.189 4.556 0.000 0.000 0.353 192 H C 0.991 176.293 175.328 -0.043 0.000 1.170 192 H CA -0.865 55.197 56.048 0.024 0.000 1.212 192 H CB 1.135 30.970 29.762 0.120 0.000 1.653 192 H HN -0.031 nan 8.280 nan 0.000 0.537 193 R N 0.239 120.792 120.500 0.088 0.000 2.062 193 R HA 0.101 4.441 4.340 0.000 0.000 0.229 193 R C 0.067 176.389 176.300 0.038 0.000 1.128 193 R CA 1.020 57.136 56.100 0.026 0.000 0.960 193 R CB 0.281 30.590 30.300 0.016 0.000 0.855 193 R HN 0.412 nan 8.270 nan 0.000 0.432 194 S N -2.158 113.603 115.700 0.102 0.000 2.565 194 S HA 0.510 4.980 4.470 0.000 0.000 0.269 194 S C -1.990 172.718 174.600 0.179 0.000 1.153 194 S CA -0.770 57.512 58.200 0.138 0.000 0.835 194 S CB 0.736 63.993 63.200 0.096 0.000 1.122 194 S HN 0.086 nan 8.310 nan 0.000 0.462 195 Y N 1.217 121.610 120.300 0.155 0.000 2.499 195 Y HA 0.696 5.246 4.550 0.000 0.000 0.347 195 Y C 0.347 176.390 175.900 0.239 0.000 0.987 195 Y CA -0.195 58.044 58.100 0.232 0.000 1.044 195 Y CB 2.281 40.980 38.460 0.397 0.000 1.245 195 Y HN 0.793 nan 8.280 nan 0.000 0.461 196 S N 0.714 116.626 115.700 0.352 0.000 2.618 196 S HA 0.693 5.163 4.470 0.000 0.000 0.277 196 S C -1.707 172.933 174.600 0.066 0.000 1.138 196 S CA -0.783 57.537 58.200 0.200 0.000 0.844 196 S CB 1.624 64.879 63.200 0.093 0.000 1.127 196 S HN 0.858 nan 8.310 nan 0.000 0.474 197 c N 2.096 120.589 118.600 -0.178 0.000 2.383 197 c HA 0.620 5.190 4.570 0.000 0.000 0.330 197 c C -0.709 173.201 174.090 -0.301 0.000 1.168 197 c CA -0.093 55.927 56.329 -0.516 0.000 1.374 197 c CB 0.259 42.203 42.510 -0.944 0.000 2.014 197 c HN 0.972 nan 8.230 nan 0.000 0.439 198 Q N 4.214 123.858 119.800 -0.259 0.000 2.325 198 Q HA 0.689 5.029 4.340 0.000 0.000 0.262 198 Q C -1.353 174.551 176.000 -0.159 0.000 0.968 198 Q CA -0.307 55.403 55.803 -0.155 0.000 0.877 198 Q CB 1.645 30.329 28.738 -0.091 0.000 1.253 198 Q HN 0.718 nan 8.270 nan 0.000 0.448 199 V N 3.422 123.256 119.914 -0.133 0.000 2.443 199 V HA 0.312 4.432 4.120 0.000 0.000 0.293 199 V C -0.389 175.647 176.094 -0.096 0.000 1.021 199 V CA -0.747 61.471 62.300 -0.136 0.000 0.848 199 V CB 1.905 33.618 31.823 -0.183 0.000 0.998 199 V HN 0.780 nan 8.190 nan 0.000 0.424 200 T N 4.434 118.945 114.554 -0.072 0.000 2.743 200 T HA 0.480 4.830 4.350 0.000 0.000 0.293 200 T C -0.181 174.517 174.700 -0.003 0.000 0.945 200 T CA 0.079 62.158 62.100 -0.034 0.000 1.030 200 T CB 1.154 70.007 68.868 -0.025 0.000 0.912 200 T HN 0.801 nan 8.240 nan 0.000 0.483 201 H N 1.441 120.437 119.070 -0.123 0.000 4.032 201 H HA 0.431 4.987 4.556 0.000 0.000 0.335 201 H C 1.316 176.596 175.328 -0.081 0.000 1.466 201 H CA -0.425 55.544 56.048 -0.132 0.000 1.261 201 H CB 0.668 30.332 29.762 -0.162 0.000 0.849 201 H HN 0.440 nan 8.280 nan 0.000 0.719 202 E N -0.333 119.688 120.200 -0.299 0.000 1.987 202 E HA -0.031 4.319 4.350 0.000 0.000 0.198 202 E C 1.952 178.496 176.600 -0.093 0.000 0.968 202 E CA 1.001 57.263 56.400 -0.230 0.000 0.867 202 E CB -0.985 28.567 29.700 -0.248 0.000 0.819 202 E HN 0.714 nan 8.360 nan 0.000 0.516 203 G N 0.971 109.740 108.800 -0.051 0.000 2.421 203 G HA2 -0.122 3.838 3.960 0.000 0.000 0.217 203 G HA3 -0.122 3.838 3.960 0.000 0.000 0.217 203 G C 0.918 175.814 174.900 -0.007 0.000 1.143 203 G CA 0.253 45.339 45.100 -0.022 0.000 0.784 203 G HN 0.089 nan 8.290 nan 0.000 0.541 204 S N 0.287 115.993 115.700 0.010 0.000 2.564 204 S HA 0.494 4.964 4.470 0.000 0.000 0.278 204 S C -0.049 174.552 174.600 0.002 0.000 1.333 204 S CA -0.106 58.103 58.200 0.016 0.000 1.048 204 S CB 1.222 64.445 63.200 0.039 0.000 0.900 204 S HN 0.278 nan 8.310 nan 0.000 0.505 205 T N 1.755 116.303 114.554 -0.009 0.000 2.893 205 T HA 0.613 4.963 4.350 0.000 0.000 0.293 205 T C -1.141 173.543 174.700 -0.027 0.000 1.027 205 T CA -0.594 61.492 62.100 -0.022 0.000 0.988 205 T CB 1.705 70.560 68.868 -0.022 0.000 1.043 205 T HN 0.435 nan 8.240 nan 0.000 0.461 206 V N 2.222 122.109 119.914 -0.045 0.000 2.610 206 V HA 0.418 4.538 4.120 0.000 0.000 0.298 206 V C -0.751 175.305 176.094 -0.063 0.000 1.067 206 V CA -0.522 61.751 62.300 -0.045 0.000 0.894 206 V CB 1.567 33.365 31.823 -0.042 0.000 1.015 206 V HN 0.933 nan 8.190 nan 0.000 0.432 207 E N 3.799 123.970 120.200 -0.048 0.000 2.312 207 E HA 0.638 4.989 4.350 0.000 0.000 0.259 207 E C -0.936 175.640 176.600 -0.040 0.000 1.122 207 E CA -0.761 55.609 56.400 -0.050 0.000 0.922 207 E CB 1.726 31.410 29.700 -0.027 0.000 1.109 207 E HN 0.579 nan 8.360 nan 0.000 0.442 208 K N 0.082 120.461 120.400 -0.034 0.000 2.580 208 K HA 0.241 4.561 4.320 0.000 0.000 0.258 208 K C -1.826 174.792 176.600 0.029 0.000 0.936 208 K CA -0.187 56.095 56.287 -0.009 0.000 0.852 208 K CB 2.043 34.531 32.500 -0.019 0.000 1.329 208 K HN 0.337 nan 8.250 nan 0.000 0.430 209 T N 2.767 117.355 114.554 0.058 0.000 2.841 209 T HA 0.525 4.875 4.350 0.000 0.000 0.285 209 T C -1.296 173.485 174.700 0.136 0.000 0.991 209 T CA -0.635 61.529 62.100 0.107 0.000 0.966 209 T CB 1.007 69.922 68.868 0.079 0.000 0.962 209 T HN 0.371 nan 8.240 nan 0.000 0.438 210 V N 1.411 121.461 119.914 0.226 0.000 2.513 210 V HA 0.998 5.118 4.120 0.000 0.000 0.299 210 V C -0.028 176.211 176.094 0.241 0.000 1.035 210 V CA -1.240 61.222 62.300 0.269 0.000 0.889 210 V CB 1.196 33.259 31.823 0.400 0.000 0.988 210 V HN 0.979 nan 8.190 nan 0.000 0.440 211 A N 4.935 127.824 122.820 0.116 0.000 2.317 211 A HA 0.913 5.233 4.320 0.000 0.000 0.327 211 A C -2.529 174.927 177.584 -0.212 0.000 1.178 211 A CA -1.950 50.056 52.037 -0.051 0.000 0.817 211 A CB 0.613 19.597 19.000 -0.026 0.000 1.189 211 A HN 0.801 nan 8.150 nan 0.000 0.489 212 P HA 0.183 nan 4.420 nan 0.000 0.261 212 P C -0.107 177.037 177.300 -0.260 0.000 1.183 212 P CA 0.628 63.259 63.100 -0.781 0.000 0.761 212 P CB 0.486 31.542 31.700 -1.074 0.000 0.785 213 T N -0.943 113.565 114.554 -0.076 0.000 2.907 213 T HA 0.335 4.685 4.350 0.000 0.000 0.292 213 T C 0.727 175.447 174.700 0.034 0.000 1.043 213 T CA -0.731 61.365 62.100 -0.008 0.000 1.003 213 T CB 2.134 71.022 68.868 0.034 0.000 1.084 213 T HN 0.163 nan 8.240 nan 0.000 0.483 214 E N -0.255 119.958 120.200 0.023 0.000 2.076 214 E HA -0.039 4.311 4.350 0.000 0.000 0.190 214 E C 1.502 178.133 176.600 0.051 0.000 0.979 214 E CA 1.106 57.529 56.400 0.038 0.000 0.807 214 E CB -0.187 29.526 29.700 0.021 0.000 0.761 214 E HN 0.971 nan 8.360 nan 0.000 0.454 215 C N 1.058 120.385 119.300 0.044 0.000 4.397 215 C HA -0.174 4.286 4.460 0.000 0.000 0.291 215 C C 0.497 175.506 174.990 0.032 0.000 1.408 215 C CA 0.820 59.863 59.018 0.041 0.000 1.971 215 C CB -2.052 25.718 27.740 0.049 0.000 1.258 215 C HN 0.396 nan 8.230 nan 0.000 0.795 216 S N 0.000 115.716 115.700 0.027 0.000 2.498 216 S HA 0.000 4.470 4.470 0.000 0.000 0.327 216 S CA 0.000 58.213 58.200 0.021 0.000 1.107 216 S CB 0.000 63.214 63.200 0.024 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517