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 3bxa_1_B DATA FIRST_RESID 3 DATA SEQUENCE ELITENMHMK LYMEGTVNNH HFKCTSEGEG KPYEGTQTMR IKVVEGGPLP DATA SEQUENCE FAFDILATSF XXXSKTFINH TQGIPDFFKQ SFPEGFTWER VTTYEDGGVL DATA SEQUENCE TATQDTSLQD GCLIYNVKIR GVNFPSNGPV MQKKTLGWEA STEMLYPADG DATA SEQUENCE GLEGRSDMAL KLVGGGHLIC NLKTTYRSKK PAKNLKMPGV YYVDRRLERI DATA SEQUENCE KEADKETYVE QHEVAVARYC DLPSKL 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.620 176.600 0.034 0.000 1.382 3 E CA 0.000 56.420 56.400 0.033 0.000 0.976 3 E CB 0.000 29.713 29.700 0.023 0.000 0.812 4 L N 1.416 122.662 121.223 0.038 0.000 2.109 4 L HA 0.166 4.506 4.340 0.000 0.000 0.207 4 L C 0.621 177.467 176.870 -0.042 0.000 1.086 4 L CA 0.612 55.455 54.840 0.005 0.000 0.760 4 L CB -0.023 42.051 42.059 0.026 0.000 0.910 4 L HN 0.242 nan 8.230 nan 0.000 0.437 5 I N 1.112 121.684 120.570 0.002 0.000 2.306 5 I HA 0.148 4.318 4.170 0.000 0.000 0.288 5 I C 0.449 176.672 176.117 0.177 0.000 1.036 5 I CA 0.038 61.329 61.300 -0.016 0.000 1.221 5 I CB 0.545 38.489 38.000 -0.094 0.000 1.385 5 I HN 0.075 nan 8.210 nan 0.000 0.472 6 T N 1.929 116.555 114.554 0.120 0.000 2.862 6 T HA 0.228 4.578 4.350 0.000 0.000 0.276 6 T C 1.189 176.034 174.700 0.242 0.000 0.974 6 T CA -0.678 61.516 62.100 0.156 0.000 0.966 6 T CB 1.657 70.576 68.868 0.083 0.000 1.072 6 T HN 0.633 nan 8.240 nan 0.000 0.538 7 E N 0.784 121.090 120.200 0.176 0.000 2.118 7 E HA -0.182 4.168 4.350 0.000 0.000 0.195 7 E C 0.046 176.757 176.600 0.185 0.000 0.992 7 E CA 0.953 57.470 56.400 0.195 0.000 0.804 7 E CB 0.078 29.834 29.700 0.094 0.000 0.741 7 E HN 0.509 nan 8.360 nan 0.000 0.458 8 N N 0.725 119.516 118.700 0.152 0.000 2.372 8 N HA 0.215 4.955 4.740 0.000 0.000 0.285 8 N C -0.906 174.714 175.510 0.183 0.000 1.008 8 N CA -0.305 52.843 53.050 0.163 0.000 0.880 8 N CB 1.639 40.214 38.487 0.146 0.000 1.239 8 N HN 0.066 nan 8.380 nan 0.000 0.484 9 M N 1.325 121.059 119.600 0.223 0.000 2.530 9 M HA 0.367 4.847 4.480 0.000 0.000 0.307 9 M C -0.226 176.240 176.300 0.277 0.000 1.161 9 M CA -0.421 55.025 55.300 0.242 0.000 0.903 9 M CB 2.104 34.779 32.600 0.126 0.000 1.711 9 M HN 0.377 nan 8.290 nan 0.000 0.451 10 H N 2.469 121.605 119.070 0.110 0.000 2.544 10 H HA 0.799 5.355 4.556 0.000 0.000 0.342 10 H C -0.582 174.767 175.328 0.035 0.000 1.185 10 H CA -0.578 55.508 56.048 0.063 0.000 1.264 10 H CB 2.283 32.056 29.762 0.018 0.000 1.607 10 H HN 0.603 nan 8.280 nan 0.000 0.550 11 M N 0.515 120.143 119.600 0.047 0.000 2.531 11 M HA 0.569 5.049 4.480 0.000 0.000 0.286 11 M C -1.837 174.371 176.300 -0.152 0.000 1.232 11 M CA -1.020 54.202 55.300 -0.129 0.000 0.877 11 M CB 3.146 35.603 32.600 -0.237 0.000 1.726 11 M HN 0.295 nan 8.290 nan 0.000 0.463 12 K N 1.851 122.105 120.400 -0.243 0.000 2.422 12 K HA 0.850 5.170 4.320 0.000 0.000 0.251 12 K C -1.846 174.557 176.600 -0.328 0.000 0.933 12 K CA -0.697 55.448 56.287 -0.237 0.000 0.798 12 K CB 3.507 35.908 32.500 -0.165 0.000 1.238 12 K HN 0.773 nan 8.250 nan 0.000 0.428 13 L N 1.969 122.961 121.223 -0.385 0.000 2.409 13 L HA 0.577 4.917 4.340 0.000 0.000 0.262 13 L C -1.906 174.688 176.870 -0.461 0.000 0.992 13 L CA -0.620 54.090 54.840 -0.218 0.000 0.817 13 L CB 1.499 43.660 42.059 0.169 0.000 1.350 13 L HN 0.639 nan 8.230 nan 0.000 0.411 14 Y N 4.978 125.353 120.300 0.125 0.000 2.327 14 Y HA 0.543 5.093 4.550 -0.000 0.000 0.325 14 Y C -0.189 175.737 175.900 0.044 0.000 0.999 14 Y CA -0.573 57.579 58.100 0.086 0.000 1.195 14 Y CB 1.756 40.245 38.460 0.048 0.000 1.132 14 Y HN 0.480 nan 8.280 nan 0.000 0.455 15 M N 3.667 123.361 119.600 0.157 0.000 2.383 15 M HA 0.576 5.056 4.480 0.000 0.000 0.325 15 M C -1.404 174.860 176.300 -0.060 0.000 1.092 15 M CA -0.287 55.030 55.300 0.028 0.000 0.961 15 M CB 2.248 34.845 32.600 -0.006 0.000 1.672 15 M HN 0.839 nan 8.290 nan 0.000 0.438 16 E N 2.961 123.040 120.200 -0.202 0.000 2.383 16 E HA 0.808 5.158 4.350 0.000 0.000 0.275 16 E C -1.238 175.011 176.600 -0.585 0.000 0.918 16 E CA -0.670 55.484 56.400 -0.409 0.000 0.764 16 E CB 2.591 32.168 29.700 -0.205 0.000 1.252 16 E HN 0.967 nan 8.360 nan 0.000 0.449 17 G N 0.784 108.990 108.800 -0.990 0.000 2.325 17 G HA2 0.368 4.328 3.960 0.000 0.000 0.295 17 G HA3 0.368 4.328 3.960 0.000 0.000 0.295 17 G C -1.397 173.149 174.900 -0.590 0.000 1.274 17 G CA -0.434 44.255 45.100 -0.685 0.000 0.857 17 G HN 0.454 nan 8.290 nan 0.000 0.499 18 T N -0.335 114.181 114.554 -0.063 0.000 2.952 18 T HA 0.624 4.975 4.350 0.000 0.000 0.305 18 T C -1.134 173.683 174.700 0.195 0.000 1.064 18 T CA -0.397 61.806 62.100 0.171 0.000 1.008 18 T CB 1.977 70.931 68.868 0.143 0.000 1.078 18 T HN 0.848 nan 8.240 nan 0.000 0.459 19 V N 3.574 123.590 119.914 0.170 0.000 2.525 19 V HA 0.404 4.524 4.120 0.000 0.000 0.299 19 V C -0.202 175.903 176.094 0.018 0.000 1.034 19 V CA -1.099 61.132 62.300 -0.114 0.000 0.863 19 V CB 1.416 32.673 31.823 -0.943 0.000 0.999 19 V HN 0.999 nan 8.190 nan 0.000 0.423 20 N N 5.036 123.788 118.700 0.086 0.000 2.705 20 N HA -0.210 4.530 4.740 0.000 0.000 0.255 20 N C 0.682 176.283 175.510 0.152 0.000 1.008 20 N CA 1.134 54.259 53.050 0.125 0.000 0.742 20 N CB -0.977 37.583 38.487 0.123 0.000 0.906 20 N HN 0.887 nan 8.380 nan 0.000 0.541 21 N N -3.114 115.675 118.700 0.150 0.000 2.936 21 N HA -0.286 4.454 4.740 0.000 0.000 0.236 21 N C -0.172 175.461 175.510 0.204 0.000 0.930 21 N CA 1.381 54.521 53.050 0.149 0.000 0.966 21 N CB -1.267 37.288 38.487 0.114 0.000 1.090 21 N HN 0.831 nan 8.380 nan 0.000 0.592 22 H N 1.170 120.350 119.070 0.183 0.000 2.652 22 H HA 0.234 4.790 4.556 -0.000 0.000 0.298 22 H C 0.199 175.741 175.328 0.356 0.000 1.076 22 H CA -0.234 55.965 56.048 0.252 0.000 1.360 22 H CB 0.428 30.353 29.762 0.273 0.000 1.421 22 H HN 0.116 nan 8.280 nan 0.000 0.464 23 H N 5.783 124.802 119.070 -0.085 0.000 2.562 23 H HA 0.250 4.806 4.556 -0.000 0.000 0.352 23 H C -0.897 174.545 175.328 0.191 0.000 1.125 23 H CA 0.100 56.167 56.048 0.033 0.000 1.379 23 H CB 0.488 30.211 29.762 -0.065 0.000 1.464 23 H HN 0.671 nan 8.280 nan 0.000 0.563 24 F N 0.910 120.594 119.950 -0.444 0.000 2.719 24 F HA 0.542 5.069 4.527 -0.000 0.000 0.309 24 F C -2.048 173.643 175.800 -0.181 0.000 1.138 24 F CA -1.096 56.829 58.000 -0.125 0.000 0.943 24 F CB 1.213 40.296 39.000 0.138 0.000 1.304 24 F HN 0.304 nan 8.300 nan 0.000 0.445 25 K N 1.764 122.218 120.400 0.090 0.000 2.426 25 K HA 0.806 5.126 4.320 0.000 0.000 0.251 25 K C -1.825 174.953 176.600 0.296 0.000 0.941 25 K CA -0.794 55.530 56.287 0.061 0.000 0.808 25 K CB 2.444 34.982 32.500 0.064 0.000 1.265 25 K HN 0.838 nan 8.250 nan 0.000 0.432 26 C N 0.801 120.279 119.300 0.297 0.000 2.802 26 C HA 0.705 5.165 4.460 0.000 0.000 0.307 26 C C -0.149 175.010 174.990 0.281 0.000 1.222 26 C CA -0.654 58.583 59.018 0.365 0.000 1.580 26 C CB 1.777 29.871 27.740 0.589 0.000 2.119 26 C HN 0.944 nan 8.230 nan 0.000 0.479 27 T N -0.489 114.204 114.554 0.232 0.000 2.916 27 T HA 0.917 5.267 4.350 0.000 0.000 0.292 27 T C -0.595 174.172 174.700 0.112 0.000 1.055 27 T CA -0.330 61.847 62.100 0.128 0.000 1.009 27 T CB 1.760 70.665 68.868 0.063 0.000 1.118 27 T HN 1.219 nan 8.240 nan 0.000 0.497 28 S N 0.368 116.088 115.700 0.033 0.000 2.625 28 S HA 0.830 5.300 4.470 0.000 0.000 0.271 28 S C -1.756 172.814 174.600 -0.050 0.000 1.161 28 S CA -1.013 57.192 58.200 0.008 0.000 0.820 28 S CB 1.898 65.121 63.200 0.040 0.000 1.137 28 S HN 1.185 nan 8.310 nan 0.000 0.470 29 E N -0.247 119.930 120.200 -0.039 0.000 2.383 29 E HA 0.884 5.234 4.350 0.000 0.000 0.275 29 E C -0.056 176.515 176.600 -0.048 0.000 0.918 29 E CA -0.764 55.610 56.400 -0.044 0.000 0.764 29 E CB 1.225 30.918 29.700 -0.012 0.000 1.252 29 E HN 1.143 nan 8.360 nan 0.000 0.449 30 G N 0.172 108.928 108.800 -0.074 0.000 2.578 30 G HA2 0.607 4.567 3.960 0.000 0.000 0.302 30 G HA3 0.607 4.567 3.960 0.000 0.000 0.302 30 G C -1.584 173.186 174.900 -0.218 0.000 1.243 30 G CA -0.385 44.640 45.100 -0.125 0.000 0.843 30 G HN 0.844 nan 8.290 nan 0.000 0.486 31 E N -0.992 119.041 120.200 -0.278 0.000 2.407 31 E HA 0.668 5.018 4.350 0.000 0.000 0.279 31 E C -0.489 175.954 176.600 -0.262 0.000 1.012 31 E CA -0.290 55.907 56.400 -0.338 0.000 0.800 31 E CB 1.396 30.757 29.700 -0.565 0.000 1.276 31 E HN 1.766 nan 8.360 nan 0.000 0.452 32 G N 0.448 109.203 108.800 -0.076 0.000 2.619 32 G HA2 0.542 4.503 3.960 0.000 0.000 0.305 32 G HA3 0.542 4.503 3.960 0.000 0.000 0.305 32 G C -1.586 173.513 174.900 0.332 0.000 1.330 32 G CA -0.927 44.195 45.100 0.036 0.000 0.789 32 G HN 0.285 nan 8.290 nan 0.000 0.487 33 K N 1.213 121.819 120.400 0.343 0.000 2.527 33 K HA 0.374 4.694 4.320 0.000 0.000 0.240 33 K C -2.014 174.745 176.600 0.265 0.000 0.989 33 K CA -1.666 54.785 56.287 0.272 0.000 0.985 33 K CB 2.919 35.535 32.500 0.193 0.000 1.221 33 K HN 0.064 nan 8.250 nan 0.000 0.458 34 P HA -0.158 nan 4.420 nan 0.000 0.219 34 P C 0.229 177.358 177.300 -0.286 0.000 1.146 34 P CA 1.160 64.065 63.100 -0.326 0.000 0.808 34 P CB 0.124 31.346 31.700 -0.798 0.000 0.779 35 Y N -0.782 119.542 120.300 0.040 0.000 2.517 35 Y HA 0.070 4.620 4.550 0.000 0.000 0.281 35 Y C 1.969 177.912 175.900 0.072 0.000 1.125 35 Y CA 0.646 58.778 58.100 0.054 0.000 1.283 35 Y CB -0.376 38.105 38.460 0.035 0.000 1.042 35 Y HN 0.031 nan 8.280 nan 0.000 0.547 36 E N -0.789 119.527 120.200 0.195 0.000 2.472 36 E HA 0.163 4.513 4.350 0.000 0.000 0.196 36 E C 1.399 178.070 176.600 0.120 0.000 1.033 36 E CA 0.412 56.902 56.400 0.149 0.000 0.886 36 E CB 0.335 30.121 29.700 0.143 0.000 0.944 36 E HN 0.414 nan 8.360 nan 0.000 0.492 37 G N 2.426 111.300 108.800 0.125 0.000 2.176 37 G HA2 -0.286 3.674 3.960 0.000 0.000 0.252 37 G HA3 -0.286 3.674 3.960 0.000 0.000 0.252 37 G C 0.287 175.237 174.900 0.082 0.000 1.024 37 G CA 0.719 45.882 45.100 0.106 0.000 0.755 37 G HN 0.324 nan 8.290 nan 0.000 0.507 38 T N -2.530 112.087 114.554 0.106 0.000 2.885 38 T HA 0.790 5.140 4.350 0.000 0.000 0.285 38 T C -0.580 174.064 174.700 -0.092 0.000 1.019 38 T CA 0.144 62.234 62.100 -0.017 0.000 1.010 38 T CB 2.460 71.382 68.868 0.090 0.000 1.022 38 T HN 1.347 nan 8.240 nan 0.000 0.466 39 Q N 0.336 119.915 119.800 -0.368 0.000 2.527 39 Q HA 0.637 4.977 4.340 0.000 0.000 0.280 39 Q C -1.748 174.040 176.000 -0.353 0.000 0.977 39 Q CA -1.053 54.495 55.803 -0.425 0.000 0.837 39 Q CB 1.658 29.943 28.738 -0.755 0.000 1.454 39 Q HN 0.585 nan 8.270 nan 0.000 0.387 40 T N 1.843 116.268 114.554 -0.215 0.000 2.876 40 T HA 0.684 5.034 4.350 0.000 0.000 0.289 40 T C -1.203 173.418 174.700 -0.131 0.000 1.014 40 T CA -0.607 61.443 62.100 -0.083 0.000 0.986 40 T CB 1.436 70.321 68.868 0.029 0.000 1.021 40 T HN 0.658 nan 8.240 nan 0.000 0.458 41 M N 2.561 122.097 119.600 -0.105 0.000 2.395 41 M HA 0.571 5.051 4.480 0.000 0.000 0.307 41 M C -1.330 174.874 176.300 -0.160 0.000 1.091 41 M CA -0.493 54.740 55.300 -0.112 0.000 0.919 41 M CB 1.699 34.252 32.600 -0.078 0.000 1.662 41 M HN 0.410 nan 8.290 nan 0.000 0.440 42 R N 5.200 125.612 120.500 -0.147 0.000 2.310 42 R HA 0.693 5.033 4.340 0.000 0.000 0.324 42 R C -1.413 174.747 176.300 -0.235 0.000 0.955 42 R CA -0.393 55.582 56.100 -0.209 0.000 0.830 42 R CB 1.188 31.487 30.300 -0.002 0.000 1.154 42 R HN 0.683 nan 8.270 nan 0.000 0.458 43 I N 2.346 122.641 120.570 -0.459 0.000 2.569 43 I HA 0.403 4.573 4.170 0.000 0.000 0.296 43 I C -0.363 175.616 176.117 -0.230 0.000 1.028 43 I CA -0.863 60.241 61.300 -0.326 0.000 1.082 43 I CB 2.150 39.835 38.000 -0.526 0.000 1.264 43 I HN 0.311 nan 8.210 nan 0.000 0.429 44 K N 4.405 124.812 120.400 0.012 0.000 2.397 44 K HA 0.557 4.877 4.320 0.000 0.000 0.253 44 K C -1.280 175.426 176.600 0.178 0.000 0.932 44 K CA -0.784 55.569 56.287 0.109 0.000 0.795 44 K CB 2.806 35.396 32.500 0.150 0.000 1.159 44 K HN 0.240 nan 8.250 nan 0.000 0.424 45 V N 3.964 123.987 119.914 0.181 0.000 2.427 45 V HA 0.012 4.132 4.120 0.000 0.000 0.268 45 V C 1.051 177.254 176.094 0.181 0.000 1.046 45 V CA -0.145 62.291 62.300 0.226 0.000 0.970 45 V CB 0.848 32.785 31.823 0.189 0.000 1.001 45 V HN 0.753 nan 8.190 nan 0.000 0.476 46 V N 1.145 121.176 119.914 0.195 0.000 3.621 46 V HA 0.453 4.573 4.120 0.000 0.000 0.263 46 V C 0.515 176.698 176.094 0.149 0.000 1.272 46 V CA 0.459 62.852 62.300 0.154 0.000 1.080 46 V CB 0.241 32.151 31.823 0.145 0.000 0.816 46 V HN 0.794 nan 8.190 nan 0.000 0.451 47 E N -0.238 120.071 120.200 0.181 0.000 2.343 47 E HA 0.493 4.843 4.350 0.000 0.000 0.278 47 E C 0.483 177.225 176.600 0.237 0.000 0.910 47 E CA 0.097 56.605 56.400 0.179 0.000 0.757 47 E CB 1.874 31.674 29.700 0.167 0.000 1.218 47 E HN 0.508 nan 8.360 nan 0.000 0.435 48 G N 2.381 111.314 108.800 0.221 0.000 2.159 48 G HA2 -0.237 3.723 3.960 0.000 0.000 0.256 48 G HA3 -0.237 3.723 3.960 0.000 0.000 0.256 48 G C 0.436 175.530 174.900 0.323 0.000 0.977 48 G CA 0.072 45.359 45.100 0.312 0.000 0.652 48 G HN 0.709 nan 8.290 nan 0.000 0.531 49 G N 0.135 109.046 108.800 0.184 0.000 2.539 49 G HA2 0.616 4.576 3.960 0.000 0.000 0.258 49 G HA3 0.616 4.576 3.960 0.000 0.000 0.258 49 G C -1.481 173.454 174.900 0.059 0.000 1.202 49 G CA -0.476 44.678 45.100 0.090 0.000 0.851 49 G HN 0.285 nan 8.290 nan 0.000 0.556 50 P HA 0.273 nan 4.420 nan 0.000 0.275 50 P C -0.005 177.190 177.300 -0.176 0.000 1.228 50 P CA -0.530 62.529 63.100 -0.069 0.000 0.786 50 P CB 0.776 32.432 31.700 -0.075 0.000 0.927 51 L N 4.259 125.289 121.223 -0.322 0.000 2.485 51 L HA 0.095 4.435 4.340 0.000 0.000 0.275 51 L C -1.066 175.416 176.870 -0.645 0.000 1.207 51 L CA -1.195 53.231 54.840 -0.690 0.000 0.855 51 L CB -0.056 41.261 42.059 -1.236 0.000 1.114 51 L HN 0.366 nan 8.230 nan 0.000 0.485 52 P HA -0.033 nan 4.420 nan 0.000 0.242 52 P C -0.445 176.738 177.300 -0.196 0.000 1.197 52 P CA 0.714 63.613 63.100 -0.334 0.000 0.765 52 P CB -0.101 31.446 31.700 -0.255 0.000 0.936 53 F N -1.905 117.896 119.950 -0.248 0.000 2.611 53 F HA 0.819 5.346 4.527 0.000 0.000 0.324 53 F C -0.090 175.590 175.800 -0.200 0.000 1.061 53 F CA -2.461 55.389 58.000 -0.250 0.000 0.954 53 F CB 0.350 39.129 39.000 -0.368 0.000 1.301 53 F HN -0.250 nan 8.300 nan 0.000 0.482 54 A N 1.596 124.431 122.820 0.026 0.000 2.520 54 A HA 0.130 4.450 4.320 0.000 0.000 0.245 54 A C 0.493 178.146 177.584 0.115 0.000 1.072 54 A CA -0.223 51.822 52.037 0.013 0.000 0.761 54 A CB -0.588 18.404 19.000 -0.014 0.000 1.004 54 A HN 0.979 nan 8.150 nan 0.000 0.499 55 F N 1.625 121.541 119.950 -0.057 0.000 2.365 55 F HA -0.138 4.389 4.527 0.000 0.000 0.300 55 F C 1.510 177.401 175.800 0.151 0.000 1.090 55 F CA 1.836 59.843 58.000 0.011 0.000 1.408 55 F CB 0.145 39.114 39.000 -0.053 0.000 1.060 55 F HN 0.713 nan 8.300 nan 0.000 0.534 56 D N 1.098 121.693 120.400 0.326 0.000 2.203 56 D HA -0.253 4.387 4.640 0.000 0.000 0.199 56 D C 2.267 178.888 176.300 0.535 0.000 0.997 56 D CA 1.941 56.163 54.000 0.369 0.000 0.863 56 D CB -0.522 40.287 40.800 0.015 0.000 0.928 56 D HN 0.604 nan 8.370 nan 0.000 0.458 57 I N -2.111 118.649 120.570 0.316 0.000 2.756 57 I HA -0.123 4.047 4.170 0.000 0.000 0.262 57 I C 1.713 177.962 176.117 0.219 0.000 1.225 57 I CA 0.900 62.402 61.300 0.336 0.000 1.472 57 I CB -0.264 37.736 38.000 0.000 0.000 1.094 57 I HN -0.105 nan 8.210 nan 0.000 0.454 58 L N 0.933 122.204 121.223 0.081 0.000 2.567 58 L HA 0.291 4.631 4.340 0.000 0.000 0.225 58 L C 2.856 179.842 176.870 0.194 0.000 1.119 58 L CA 0.457 55.301 54.840 0.007 0.000 0.871 58 L CB -0.480 41.436 42.059 -0.240 0.000 1.036 58 L HN 0.265 nan 8.230 nan 0.000 0.459 59 A N 0.957 123.975 122.820 0.331 0.000 1.908 59 A HA -0.233 4.087 4.320 0.000 0.000 0.218 59 A C 2.402 180.138 177.584 0.253 0.000 1.181 59 A CA 2.425 54.720 52.037 0.431 0.000 0.627 59 A CB -0.938 18.356 19.000 0.489 0.000 0.818 59 A HN 0.478 nan 8.150 nan 0.000 0.445 60 T N -3.383 111.181 114.554 0.017 0.000 3.163 60 T HA 0.060 4.410 4.350 0.000 0.000 0.260 60 T C 1.500 176.149 174.700 -0.086 0.000 1.156 60 T CA 1.330 63.353 62.100 -0.128 0.000 1.072 60 T CB -0.153 68.530 68.868 -0.309 0.000 0.937 60 T HN 0.234 nan 8.240 nan 0.000 0.528 61 S N 0.259 115.980 115.700 0.035 0.000 2.501 61 S HA 0.349 4.819 4.470 0.000 0.000 0.220 61 S C 0.207 174.815 174.600 0.012 0.000 0.997 61 S CA -0.348 57.921 58.200 0.116 0.000 0.919 61 S CB -0.214 62.987 63.200 0.003 0.000 0.778 61 S HN 0.522 nan 8.310 nan 0.000 0.523 67 K N 0.669 121.114 120.400 0.075 0.000 2.442 67 K HA 0.046 4.366 4.320 0.000 0.000 0.198 67 K C 1.560 178.041 176.600 -0.199 0.000 1.042 67 K CA 1.021 57.074 56.287 -0.391 0.000 0.958 67 K CB -0.662 31.022 32.500 -1.360 0.000 0.766 67 K HN 0.561 nan 8.250 nan 0.000 0.474 68 T N 0.584 115.289 114.554 0.253 0.000 3.007 68 T HA -0.032 4.318 4.350 0.000 0.000 0.270 68 T C 0.504 175.101 174.700 -0.172 0.000 1.107 68 T CA 0.700 62.881 62.100 0.136 0.000 1.118 68 T CB -0.175 68.792 68.868 0.164 0.000 0.889 68 T HN 0.073 nan 8.240 nan 0.000 0.506 69 F N 1.383 121.355 119.950 0.036 0.000 2.899 69 F HA 0.470 4.996 4.527 -0.000 0.000 0.308 69 F C 0.053 175.837 175.800 -0.028 0.000 1.221 69 F CA -0.928 57.066 58.000 -0.009 0.000 1.265 69 F CB -0.356 38.643 39.000 -0.003 0.000 1.253 69 F HN 0.015 nan 8.300 nan 0.000 0.534 70 I N 0.736 121.372 120.570 0.110 0.000 2.378 70 I HA 0.195 4.365 4.170 0.000 0.000 0.291 70 I C 0.077 176.260 176.117 0.109 0.000 0.992 70 I CA -1.001 60.341 61.300 0.071 0.000 1.154 70 I CB 1.259 39.275 38.000 0.027 0.000 1.315 70 I HN 0.011 nan 8.210 nan 0.000 0.448 71 N N 5.383 124.112 118.700 0.048 0.000 2.400 71 N HA -0.016 4.724 4.740 0.000 0.000 0.267 71 N C -0.449 175.065 175.510 0.006 0.000 1.208 71 N CA 0.101 53.194 53.050 0.071 0.000 0.951 71 N CB -0.018 38.508 38.487 0.065 0.000 1.227 71 N HN 0.372 nan 8.380 nan 0.000 0.488 72 H N 1.330 120.407 119.070 0.012 0.000 3.157 72 H HA 0.100 4.656 4.556 0.000 0.000 0.260 72 H C 0.752 176.058 175.328 -0.037 0.000 1.232 72 H CA -0.027 55.995 56.048 -0.044 0.000 1.488 72 H CB 0.001 29.714 29.762 -0.082 0.000 1.548 72 H HN 0.511 nan 8.280 nan 0.000 0.487 73 T N -0.191 114.355 114.554 -0.013 0.000 2.771 73 T HA 0.099 4.449 4.350 0.000 0.000 0.290 73 T C 0.790 175.482 174.700 -0.014 0.000 1.005 73 T CA -0.854 61.251 62.100 0.007 0.000 0.944 73 T CB 0.759 69.633 68.868 0.010 0.000 1.147 73 T HN 0.770 nan 8.240 nan 0.000 0.534 74 Q N -0.659 119.157 119.800 0.026 0.000 2.439 74 Q HA -0.212 4.128 4.340 0.000 0.000 0.247 74 Q C 1.024 177.071 176.000 0.078 0.000 0.899 74 Q CA 1.001 56.842 55.803 0.064 0.000 1.201 74 Q CB -2.068 26.729 28.738 0.099 0.000 1.608 74 Q HN 1.685 nan 8.270 nan 0.000 0.563 75 G N -0.112 108.715 108.800 0.044 0.000 2.160 75 G HA2 -0.311 3.649 3.960 0.000 0.000 0.251 75 G HA3 -0.311 3.649 3.960 0.000 0.000 0.251 75 G C 0.170 175.083 174.900 0.021 0.000 1.008 75 G CA 0.286 45.414 45.100 0.047 0.000 0.724 75 G HN 0.461 nan 8.290 nan 0.000 0.514 76 I N 1.750 122.272 120.570 -0.079 0.000 2.598 76 I HA 0.166 4.336 4.170 0.000 0.000 0.284 76 I C -1.434 174.585 176.117 -0.163 0.000 1.140 76 I CA -1.643 59.518 61.300 -0.232 0.000 1.420 76 I CB 0.566 38.206 38.000 -0.600 0.000 1.387 76 I HN -0.088 nan 8.210 nan 0.000 0.553 77 P HA -0.093 nan 4.420 nan 0.000 0.262 77 P C -0.654 176.482 177.300 -0.273 0.000 1.182 77 P CA 0.185 63.200 63.100 -0.141 0.000 0.761 77 P CB 0.336 31.989 31.700 -0.078 0.000 0.795 78 D N 3.112 123.316 120.400 -0.327 0.000 2.485 78 D HA 0.064 4.704 4.640 0.000 0.000 0.221 78 D C 0.682 176.751 176.300 -0.384 0.000 1.112 78 D CA -0.568 53.067 54.000 -0.608 0.000 0.911 78 D CB -0.230 40.212 40.800 -0.596 0.000 1.019 78 D HN 0.191 nan 8.370 nan 0.000 0.516 79 F N 3.068 122.663 119.950 -0.591 0.000 2.192 79 F HA -0.189 4.338 4.527 0.000 0.000 0.301 79 F C 0.945 176.308 175.800 -0.728 0.000 1.079 79 F CA 1.568 59.172 58.000 -0.660 0.000 1.303 79 F CB -0.028 38.461 39.000 -0.851 0.000 1.024 79 F HN 0.286 nan 8.300 nan 0.000 0.494 80 F N 0.204 119.975 119.950 -0.298 0.000 2.147 80 F HA 0.012 4.538 4.527 -0.000 0.000 0.291 80 F C 2.335 178.035 175.800 -0.166 0.000 1.093 80 F CA 1.018 58.738 58.000 -0.467 0.000 1.263 80 F CB -0.799 37.926 39.000 -0.457 0.000 1.036 80 F HN -0.332 nan 8.300 nan 0.000 0.481 81 K N 0.282 120.735 120.400 0.087 0.000 2.147 81 K HA -0.180 4.140 4.320 0.000 0.000 0.205 81 K C 1.967 178.646 176.600 0.132 0.000 1.049 81 K CA 1.245 57.637 56.287 0.175 0.000 0.936 81 K CB -0.297 32.201 32.500 -0.003 0.000 0.722 81 K HN 0.370 nan 8.250 nan 0.000 0.446 82 Q N 0.015 119.775 119.800 -0.067 0.000 2.226 82 Q HA -0.073 4.267 4.340 0.000 0.000 0.204 82 Q C 1.839 177.739 176.000 -0.167 0.000 0.975 82 Q CA 1.004 56.740 55.803 -0.111 0.000 0.866 82 Q CB 0.104 28.728 28.738 -0.189 0.000 0.915 82 Q HN 0.159 nan 8.270 nan 0.000 0.440 83 S N -0.011 115.503 115.700 -0.309 0.000 2.515 83 S HA -0.003 4.467 4.470 0.000 0.000 0.231 83 S C 0.163 174.547 174.600 -0.360 0.000 0.987 83 S CA 0.366 58.316 58.200 -0.418 0.000 0.936 83 S CB -0.008 62.882 63.200 -0.518 0.000 0.766 83 S HN 0.168 nan 8.310 nan 0.000 0.528 84 F N 1.935 121.901 119.950 0.026 0.000 2.389 84 F HA 0.270 4.797 4.527 0.000 0.000 0.337 84 F C -0.984 174.823 175.800 0.010 0.000 1.112 84 F CA -2.142 55.881 58.000 0.038 0.000 1.192 84 F CB 0.471 39.503 39.000 0.053 0.000 1.185 84 F HN -0.070 nan 8.300 nan 0.000 0.552 85 P HA -0.062 nan 4.420 nan 0.000 0.227 85 P C 0.649 178.068 177.300 0.199 0.000 1.161 85 P CA 1.080 64.325 63.100 0.242 0.000 0.788 85 P CB 0.252 32.029 31.700 0.128 0.000 0.822 86 E N 0.210 120.445 120.200 0.058 0.000 2.153 86 E HA 0.112 4.462 4.350 0.000 0.000 0.194 86 E C 1.413 177.984 176.600 -0.049 0.000 0.988 86 E CA 1.182 57.584 56.400 0.003 0.000 0.811 86 E CB -0.755 28.923 29.700 -0.037 0.000 0.746 86 E HN 0.327 nan 8.360 nan 0.000 0.466 87 G N -0.336 108.312 108.800 -0.253 0.000 2.632 87 G HA2 -0.135 3.825 3.960 0.000 0.000 0.224 87 G HA3 -0.135 3.825 3.960 0.000 0.000 0.224 87 G C -0.327 174.441 174.900 -0.221 0.000 1.341 87 G CA -0.302 44.486 45.100 -0.519 0.000 0.880 87 G HN 0.375 nan 8.290 nan 0.000 0.566 88 F N -2.484 117.366 119.950 -0.167 0.000 2.745 88 F HA 0.887 5.414 4.527 -0.000 0.000 0.316 88 F C 0.038 175.893 175.800 0.092 0.000 1.155 88 F CA -0.296 57.692 58.000 -0.020 0.000 0.937 88 F CB 1.293 40.326 39.000 0.056 0.000 1.361 88 F HN 1.282 nan 8.300 nan 0.000 0.472 89 T N -1.237 113.550 114.554 0.388 0.000 2.916 89 T HA 0.724 5.074 4.350 0.000 0.000 0.292 89 T C -1.478 173.516 174.700 0.490 0.000 1.055 89 T CA -0.609 61.623 62.100 0.220 0.000 1.009 89 T CB 2.202 71.114 68.868 0.073 0.000 1.118 89 T HN 1.246 nan 8.240 nan 0.000 0.497 90 W N 0.643 122.070 121.300 0.212 0.000 3.032 90 W HA 0.791 5.451 4.660 -0.000 0.000 0.335 90 W C -1.560 174.928 176.519 -0.051 0.000 1.154 90 W CA -0.958 56.429 57.345 0.070 0.000 1.204 90 W CB 1.417 30.939 29.460 0.104 0.000 1.416 90 W HN 0.919 nan 8.180 nan 0.000 0.521 91 E N 2.475 122.827 120.200 0.254 0.000 2.246 91 E HA 0.484 4.834 4.350 0.000 0.000 0.266 91 E C -1.397 175.299 176.600 0.159 0.000 0.880 91 E CA -0.691 55.802 56.400 0.155 0.000 0.762 91 E CB 2.828 32.543 29.700 0.026 0.000 1.180 91 E HN 0.528 nan 8.360 nan 0.000 0.416 92 R N 3.013 123.643 120.500 0.216 0.000 2.725 92 R HA 0.625 4.965 4.340 0.000 0.000 0.277 92 R C -1.953 174.384 176.300 0.062 0.000 0.987 92 R CA -0.792 55.361 56.100 0.087 0.000 0.901 92 R CB 2.151 32.488 30.300 0.063 0.000 1.207 92 R HN 0.343 nan 8.270 nan 0.000 0.463 93 V N 3.073 122.991 119.914 0.008 0.000 2.487 93 V HA 0.518 4.638 4.120 0.000 0.000 0.298 93 V C -1.188 174.898 176.094 -0.013 0.000 1.028 93 V CA -0.130 62.179 62.300 0.014 0.000 0.860 93 V CB 2.023 33.849 31.823 0.005 0.000 0.991 93 V HN 0.868 nan 8.190 nan 0.000 0.427 94 T N 5.053 119.618 114.554 0.018 0.000 2.770 94 T HA 0.470 4.820 4.350 0.000 0.000 0.283 94 T C -0.244 174.462 174.700 0.011 0.000 0.988 94 T CA -0.207 61.877 62.100 -0.027 0.000 0.957 94 T CB 1.138 70.005 68.868 -0.001 0.000 0.930 94 T HN 0.757 nan 8.240 nan 0.000 0.443 95 T N 3.927 118.435 114.554 -0.076 0.000 2.791 95 T HA 0.415 4.765 4.350 0.000 0.000 0.288 95 T C -0.625 174.019 174.700 -0.093 0.000 0.999 95 T CA -0.489 61.595 62.100 -0.027 0.000 0.952 95 T CB 0.170 69.020 68.868 -0.029 0.000 0.938 95 T HN 0.367 nan 8.240 nan 0.000 0.444 96 Y N 1.480 121.767 120.300 -0.021 0.000 2.304 96 Y HA 0.178 4.728 4.550 -0.000 0.000 0.327 96 Y C 1.815 177.711 175.900 -0.006 0.000 1.209 96 Y CA -0.604 57.509 58.100 0.022 0.000 1.299 96 Y CB 0.661 39.137 38.460 0.025 0.000 1.249 96 Y HN 0.677 nan 8.280 nan 0.000 0.519 97 E N 0.575 120.864 120.200 0.148 0.000 2.478 97 E HA -0.125 4.225 4.350 0.000 0.000 0.198 97 E C 0.207 176.852 176.600 0.076 0.000 1.046 97 E CA 0.882 57.331 56.400 0.083 0.000 0.870 97 E CB 0.073 29.813 29.700 0.067 0.000 0.818 97 E HN 0.659 nan 8.360 nan 0.000 0.527 98 D N -1.185 119.277 120.400 0.103 0.000 2.424 98 D HA 0.097 4.737 4.640 0.000 0.000 0.220 98 D C 1.183 177.486 176.300 0.005 0.000 1.150 98 D CA 0.396 54.429 54.000 0.055 0.000 0.831 98 D CB 0.631 41.470 40.800 0.066 0.000 0.981 98 D HN 0.138 nan 8.370 nan 0.000 0.500 99 G N -0.604 108.188 108.800 -0.013 0.000 2.278 99 G HA2 -0.146 3.814 3.960 0.000 0.000 0.210 99 G HA3 -0.146 3.814 3.960 0.000 0.000 0.210 99 G C 0.745 175.510 174.900 -0.224 0.000 1.000 99 G CA -0.180 44.870 45.100 -0.084 0.000 0.635 99 G HN 0.737 nan 8.290 nan 0.000 0.495 100 G N -0.096 108.447 108.800 -0.428 0.000 2.353 100 G HA2 0.527 4.487 3.960 0.000 0.000 0.239 100 G HA3 0.527 4.487 3.960 0.000 0.000 0.239 100 G C -0.231 174.300 174.900 -0.616 0.000 1.295 100 G CA 0.765 45.142 45.100 -1.206 0.000 0.884 100 G HN 1.142 nan 8.290 nan 0.000 0.537 101 V N 3.467 123.048 119.914 -0.554 0.000 2.577 101 V HA 0.415 4.535 4.120 0.000 0.000 0.303 101 V C -0.245 175.897 176.094 0.081 0.000 1.042 101 V CA -0.670 61.575 62.300 -0.092 0.000 0.872 101 V CB 1.703 33.495 31.823 -0.053 0.000 0.998 101 V HN 0.700 nan 8.190 nan 0.000 0.423 102 L N 5.597 126.968 121.223 0.246 0.000 2.316 102 L HA 0.711 5.051 4.340 0.000 0.000 0.280 102 L C 0.353 177.321 176.870 0.165 0.000 1.006 102 L CA 0.112 55.116 54.840 0.273 0.000 0.836 102 L CB 1.783 44.076 42.059 0.390 0.000 1.221 102 L HN 0.865 nan 8.230 nan 0.000 0.418 103 T N 2.073 116.697 114.554 0.117 0.000 2.875 103 T HA 0.894 5.244 4.350 0.000 0.000 0.284 103 T C -0.222 174.532 174.700 0.090 0.000 0.995 103 T CA -0.500 61.652 62.100 0.087 0.000 1.060 103 T CB 1.878 70.777 68.868 0.052 0.000 0.967 103 T HN 0.742 nan 8.240 nan 0.000 0.476 104 A N 1.638 124.526 122.820 0.113 0.000 2.520 104 A HA 0.779 5.099 4.320 0.000 0.000 0.298 104 A C -0.236 177.352 177.584 0.007 0.000 1.051 104 A CA -0.877 51.219 52.037 0.098 0.000 0.690 104 A CB 2.020 21.170 19.000 0.250 0.000 1.281 104 A HN 1.041 nan 8.150 nan 0.000 0.402 105 T N 0.948 115.381 114.554 -0.201 0.000 2.861 105 T HA 0.646 4.996 4.350 0.000 0.000 0.287 105 T C -1.242 173.097 174.700 -0.601 0.000 1.003 105 T CA -0.366 61.532 62.100 -0.338 0.000 0.977 105 T CB 1.333 70.097 68.868 -0.174 0.000 0.996 105 T HN 0.770 nan 8.240 nan 0.000 0.448 106 Q N 3.170 122.454 119.800 -0.860 0.000 2.345 106 Q HA 0.308 4.648 4.340 0.000 0.000 0.275 106 Q C -1.994 173.658 176.000 -0.578 0.000 1.063 106 Q CA -0.586 54.641 55.803 -0.959 0.000 0.819 106 Q CB 2.440 29.996 28.738 -1.970 0.000 1.356 106 Q HN 0.861 nan 8.270 nan 0.000 0.418 107 D N 1.861 122.054 120.400 -0.344 0.000 2.278 107 D HA 0.413 5.053 4.640 0.000 0.000 0.245 107 D C -1.197 175.022 176.300 -0.134 0.000 1.052 107 D CA -0.121 53.761 54.000 -0.196 0.000 0.834 107 D CB 1.554 42.290 40.800 -0.107 0.000 1.194 107 D HN 0.377 nan 8.370 nan 0.000 0.481 108 T N 2.210 116.633 114.554 -0.218 0.000 2.786 108 T HA 0.418 4.768 4.350 0.000 0.000 0.283 108 T C -0.165 174.503 174.700 -0.053 0.000 0.992 108 T CA -0.579 61.428 62.100 -0.155 0.000 0.954 108 T CB 1.150 69.581 68.868 -0.728 0.000 0.934 108 T HN 0.421 nan 8.240 nan 0.000 0.440 109 S N 2.851 118.634 115.700 0.138 0.000 2.671 109 S HA 0.845 5.315 4.470 0.000 0.000 0.299 109 S C -1.283 173.455 174.600 0.231 0.000 1.116 109 S CA -1.035 57.271 58.200 0.177 0.000 0.912 109 S CB 1.602 64.860 63.200 0.096 0.000 1.130 109 S HN 0.441 nan 8.310 nan 0.000 0.501 110 L N 1.149 122.501 121.223 0.214 0.000 2.343 110 L HA 0.570 4.910 4.340 0.000 0.000 0.278 110 L C -1.158 175.748 176.870 0.059 0.000 0.996 110 L CA -0.161 54.734 54.840 0.092 0.000 0.831 110 L CB 1.181 43.277 42.059 0.062 0.000 1.232 110 L HN 0.879 nan 8.230 nan 0.000 0.413 111 Q N 4.349 124.166 119.800 0.028 0.000 2.290 111 Q HA 0.381 4.721 4.340 0.000 0.000 0.269 111 Q C -0.926 175.079 176.000 0.009 0.000 1.016 111 Q CA -0.667 55.151 55.803 0.025 0.000 0.754 111 Q CB 1.777 30.535 28.738 0.034 0.000 1.247 111 Q HN 0.636 nan 8.270 nan 0.000 0.451 112 D N 1.905 122.308 120.400 0.006 0.000 2.751 112 D HA -0.208 4.432 4.640 0.000 0.000 0.233 112 D C 0.712 177.004 176.300 -0.014 0.000 1.149 112 D CA 1.713 55.711 54.000 -0.003 0.000 0.682 112 D CB -0.821 39.977 40.800 -0.002 0.000 1.068 112 D HN 1.146 nan 8.370 nan 0.000 0.429 113 G N -1.023 107.766 108.800 -0.020 0.000 2.159 113 G HA2 -0.338 3.622 3.960 0.000 0.000 0.256 113 G HA3 -0.338 3.622 3.960 0.000 0.000 0.256 113 G C 0.411 175.292 174.900 -0.031 0.000 0.977 113 G CA 0.419 45.500 45.100 -0.030 0.000 0.652 113 G HN 0.762 nan 8.290 nan 0.000 0.531 114 C N 1.269 120.553 119.300 -0.027 0.000 2.345 114 C HA 0.737 5.197 4.460 0.000 0.000 0.323 114 C C 0.883 175.847 174.990 -0.044 0.000 1.276 114 C CA -1.248 57.761 59.018 -0.015 0.000 1.543 114 C CB 0.092 27.831 27.740 -0.001 0.000 2.211 114 C HN 0.426 nan 8.230 nan 0.000 0.493 115 L N 6.788 127.969 121.223 -0.070 0.000 2.410 115 L HA 0.352 4.692 4.340 0.000 0.000 0.273 115 L C -0.067 176.664 176.870 -0.231 0.000 1.144 115 L CA 0.164 54.932 54.840 -0.120 0.000 0.863 115 L CB 0.300 42.311 42.059 -0.079 0.000 1.140 115 L HN 0.490 nan 8.230 nan 0.000 0.463 116 I N 4.284 124.795 120.570 -0.098 0.000 2.362 116 I HA 0.292 4.462 4.170 0.000 0.000 0.289 116 I C -0.478 175.710 176.117 0.118 0.000 0.994 116 I CA -0.598 60.683 61.300 -0.030 0.000 1.158 116 I CB 1.123 39.184 38.000 0.102 0.000 1.315 116 I HN 0.290 nan 8.210 nan 0.000 0.451 117 Y N 4.098 124.466 120.300 0.113 0.000 2.352 117 Y HA 0.412 4.962 4.550 0.000 0.000 0.339 117 Y C 0.388 176.354 175.900 0.110 0.000 0.992 117 Y CA -1.700 56.445 58.100 0.075 0.000 1.100 117 Y CB 1.247 39.757 38.460 0.085 0.000 1.192 117 Y HN 0.503 nan 8.280 nan 0.000 0.458 118 N N 1.904 120.716 118.700 0.187 0.000 2.442 118 N HA 0.681 5.421 4.740 0.000 0.000 0.274 118 N C -1.917 173.556 175.510 -0.061 0.000 1.002 118 N CA -0.417 52.694 53.050 0.102 0.000 0.910 118 N CB 1.158 39.675 38.487 0.050 0.000 1.244 118 N HN 0.328 nan 8.380 nan 0.000 0.492 119 V N 2.012 121.887 119.914 -0.065 0.000 2.604 119 V HA 0.530 4.650 4.120 0.000 0.000 0.305 119 V C -0.375 175.624 176.094 -0.158 0.000 1.043 119 V CA -0.808 61.382 62.300 -0.183 0.000 0.888 119 V CB 1.794 33.503 31.823 -0.190 0.000 0.995 119 V HN 0.551 nan 8.190 nan 0.000 0.429 120 K N 4.144 124.433 120.400 -0.185 0.000 2.378 120 K HA 0.735 5.055 4.320 0.000 0.000 0.252 120 K C -1.532 174.998 176.600 -0.116 0.000 0.931 120 K CA -0.677 55.521 56.287 -0.148 0.000 0.794 120 K CB 2.227 34.654 32.500 -0.123 0.000 1.181 120 K HN 0.434 nan 8.250 nan 0.000 0.425 121 I N 2.504 123.010 120.570 -0.107 0.000 2.498 121 I HA 0.414 4.584 4.170 0.000 0.000 0.290 121 I C -0.676 175.440 176.117 -0.002 0.000 1.032 121 I CA -0.748 60.539 61.300 -0.022 0.000 1.073 121 I CB 1.732 39.773 38.000 0.069 0.000 1.251 121 I HN 0.570 nan 8.210 nan 0.000 0.426 122 R N 3.473 123.998 120.500 0.043 0.000 2.502 122 R HA 0.704 5.044 4.340 0.000 0.000 0.298 122 R C -0.857 175.502 176.300 0.100 0.000 1.018 122 R CA -0.351 55.785 56.100 0.059 0.000 0.899 122 R CB 1.638 31.962 30.300 0.040 0.000 1.181 122 R HN 0.832 nan 8.270 nan 0.000 0.444 123 G N 2.611 111.480 108.800 0.115 0.000 2.461 123 G HA2 0.586 4.546 3.960 0.000 0.000 0.323 123 G HA3 0.586 4.546 3.960 0.000 0.000 0.323 123 G C -1.180 173.855 174.900 0.225 0.000 1.229 123 G CA -0.364 44.874 45.100 0.230 0.000 0.941 123 G HN 0.674 nan 8.290 nan 0.000 0.477 124 V N 0.087 120.121 119.914 0.199 0.000 3.049 124 V HA 0.761 4.881 4.120 0.000 0.000 0.309 124 V C 0.279 176.328 176.094 -0.075 0.000 1.148 124 V CA -0.970 61.381 62.300 0.085 0.000 0.990 124 V CB 1.655 33.496 31.823 0.031 0.000 1.039 124 V HN 0.987 nan 8.190 nan 0.000 0.430 125 N N 0.269 118.955 118.700 -0.023 0.000 2.782 125 N HA -0.204 4.536 4.740 0.000 0.000 0.251 125 N C -0.788 174.618 175.510 -0.174 0.000 1.101 125 N CA 0.951 53.947 53.050 -0.090 0.000 0.764 125 N CB -1.604 36.810 38.487 -0.121 0.000 1.122 125 N HN 0.786 nan 8.380 nan 0.000 0.561 126 F N 1.283 121.198 119.950 -0.059 0.000 2.506 126 F HA 0.255 4.782 4.527 0.000 0.000 0.371 126 F C -1.252 174.519 175.800 -0.048 0.000 1.078 126 F CA -1.323 56.624 58.000 -0.088 0.000 1.195 126 F CB 0.338 39.249 39.000 -0.148 0.000 1.099 126 F HN 0.008 nan 8.300 nan 0.000 0.548 127 P HA -0.002 nan 4.420 nan 0.000 0.268 127 P C 0.450 177.790 177.300 0.066 0.000 1.204 127 P CA 0.027 63.160 63.100 0.055 0.000 0.768 127 P CB 1.039 32.759 31.700 0.033 0.000 0.842 128 S N 2.213 117.944 115.700 0.051 0.000 2.423 128 S HA -0.154 4.316 4.470 0.000 0.000 0.231 128 S C 1.009 175.629 174.600 0.033 0.000 1.014 128 S CA 1.170 59.397 58.200 0.046 0.000 0.965 128 S CB -0.939 62.284 63.200 0.038 0.000 0.785 128 S HN 0.476 nan 8.310 nan 0.000 0.495 129 N N 1.303 120.020 118.700 0.028 0.000 2.230 129 N HA 0.335 5.075 4.740 0.000 0.000 0.202 129 N C 0.628 176.150 175.510 0.019 0.000 1.119 129 N CA 0.154 53.215 53.050 0.019 0.000 0.851 129 N CB 0.553 39.049 38.487 0.015 0.000 0.990 129 N HN 0.504 nan 8.380 nan 0.000 0.497 130 G N 1.101 109.918 108.800 0.029 0.000 2.616 130 G HA2 0.147 4.107 3.960 0.000 0.000 0.268 130 G HA3 0.147 4.107 3.960 0.000 0.000 0.268 130 G C -1.403 173.509 174.900 0.020 0.000 1.213 130 G CA -0.947 44.172 45.100 0.031 0.000 0.926 130 G HN -0.070 nan 8.290 nan 0.000 0.523 131 P HA -0.054 nan 4.420 nan 0.000 0.221 131 P C 1.917 179.204 177.300 -0.022 0.000 1.150 131 P CA 0.351 63.445 63.100 -0.010 0.000 0.800 131 P CB 0.181 31.870 31.700 -0.018 0.000 0.787 132 V N 0.132 120.037 119.914 -0.015 0.000 2.270 132 V HA -0.203 3.917 4.120 0.000 0.000 0.245 132 V C 2.596 178.669 176.094 -0.035 0.000 1.043 132 V CA 1.772 64.038 62.300 -0.056 0.000 1.014 132 V CB -1.055 30.694 31.823 -0.123 0.000 0.645 132 V HN 0.032 nan 8.190 nan 0.000 0.447 133 M N -0.779 118.820 119.600 -0.001 0.000 2.394 133 M HA -0.018 4.462 4.480 0.000 0.000 0.264 133 M C 1.894 178.192 176.300 -0.004 0.000 1.073 133 M CA 1.186 56.493 55.300 0.012 0.000 1.111 133 M CB -0.943 31.681 32.600 0.040 0.000 1.401 133 M HN 0.325 nan 8.290 nan 0.000 0.448 134 Q N 0.616 120.410 119.800 -0.009 0.000 2.360 134 Q HA 0.094 4.434 4.340 0.000 0.000 0.202 134 Q C -0.035 175.945 176.000 -0.032 0.000 0.915 134 Q CA 0.070 55.862 55.803 -0.018 0.000 0.943 134 Q CB 0.106 28.836 28.738 -0.013 0.000 1.064 134 Q HN 0.457 nan 8.270 nan 0.000 0.511 135 K N 1.011 121.388 120.400 -0.039 0.000 3.257 135 K HA -0.147 4.173 4.320 0.000 0.000 0.270 135 K C -0.197 176.372 176.600 -0.051 0.000 0.984 135 K CA 0.355 56.611 56.287 -0.051 0.000 0.739 135 K CB -0.567 31.896 32.500 -0.062 0.000 1.351 135 K HN -0.014 nan 8.250 nan 0.000 0.463 136 K N 0.565 120.934 120.400 -0.051 0.000 2.861 136 K HA 0.065 4.385 4.320 0.000 0.000 0.210 136 K C 0.312 176.866 176.600 -0.076 0.000 1.112 136 K CA 0.122 56.376 56.287 -0.056 0.000 1.076 136 K CB 0.938 33.411 32.500 -0.045 0.000 0.853 136 K HN 0.476 nan 8.250 nan 0.000 0.463 137 T N -2.422 112.078 114.554 -0.089 0.000 2.925 137 T HA 0.626 4.976 4.350 0.000 0.000 0.285 137 T C 0.519 175.141 174.700 -0.130 0.000 1.021 137 T CA -0.739 61.282 62.100 -0.131 0.000 1.042 137 T CB 1.398 70.167 68.868 -0.164 0.000 1.037 137 T HN 0.110 nan 8.240 nan 0.000 0.481 138 L N 1.619 122.743 121.223 -0.164 0.000 3.291 138 L HA 0.537 4.877 4.340 0.000 0.000 0.307 138 L C 1.019 177.807 176.870 -0.137 0.000 1.303 138 L CA -0.393 54.371 54.840 -0.127 0.000 0.949 138 L CB -0.115 41.880 42.059 -0.106 0.000 1.375 138 L HN 1.315 nan 8.230 nan 0.000 0.596 139 G N -0.556 108.114 108.800 -0.217 0.000 2.757 139 G HA2 -0.233 3.727 3.960 0.000 0.000 0.638 139 G HA3 -0.233 3.727 3.960 0.000 0.000 0.638 139 G C -1.230 173.495 174.900 -0.291 0.000 1.344 139 G CA -0.807 44.170 45.100 -0.204 0.000 0.855 139 G HN 0.145 nan 8.290 nan 0.000 0.537 140 W N 0.910 122.264 121.300 0.090 0.000 2.417 140 W HA 0.596 5.255 4.660 -0.000 0.000 0.317 140 W C 0.784 177.355 176.519 0.086 0.000 1.121 140 W CA -0.714 56.688 57.345 0.095 0.000 1.208 140 W CB 1.099 30.608 29.460 0.081 0.000 1.253 140 W HN 0.527 nan 8.180 nan 0.000 0.533 141 E N 1.468 121.877 120.200 0.349 0.000 2.409 141 E HA 0.283 4.633 4.350 0.000 0.000 0.257 141 E C 0.345 177.062 176.600 0.195 0.000 1.150 141 E CA -0.130 56.407 56.400 0.227 0.000 0.942 141 E CB 0.430 30.229 29.700 0.165 0.000 0.979 141 E HN 0.513 nan 8.360 nan 0.000 0.447 142 A N 1.342 124.234 122.820 0.121 0.000 2.492 142 A HA 0.279 4.600 4.320 0.000 0.000 0.236 142 A C 0.284 177.901 177.584 0.054 0.000 1.078 142 A CA 0.403 52.487 52.037 0.078 0.000 0.773 142 A CB 0.071 19.104 19.000 0.054 0.000 1.023 142 A HN 0.601 nan 8.150 nan 0.000 0.504 143 S N -0.543 115.169 115.700 0.020 0.000 2.607 143 S HA 0.766 5.236 4.470 0.000 0.000 0.273 143 S C -0.678 173.914 174.600 -0.014 0.000 1.148 143 S CA -0.559 57.639 58.200 -0.004 0.000 0.833 143 S CB 1.622 64.801 63.200 -0.034 0.000 1.130 143 S HN 0.818 nan 8.310 nan 0.000 0.470 144 T N 1.428 115.976 114.554 -0.010 0.000 2.807 144 T HA 0.528 4.878 4.350 0.000 0.000 0.279 144 T C -0.981 173.722 174.700 0.005 0.000 0.993 144 T CA -0.481 61.625 62.100 0.010 0.000 0.970 144 T CB 1.405 70.291 68.868 0.031 0.000 0.950 144 T HN 0.719 nan 8.240 nan 0.000 0.441 145 E N 3.252 123.443 120.200 -0.015 0.000 2.175 145 E HA 0.466 4.816 4.350 0.000 0.000 0.278 145 E C -0.774 175.799 176.600 -0.044 0.000 0.969 145 E CA -0.657 55.715 56.400 -0.047 0.000 0.796 145 E CB 1.110 30.744 29.700 -0.110 0.000 1.104 145 E HN 0.557 nan 8.360 nan 0.000 0.395 146 M N 5.739 125.327 119.600 -0.020 0.000 2.113 146 M HA 0.315 4.795 4.480 0.000 0.000 0.352 146 M C -1.875 174.313 176.300 -0.187 0.000 1.170 146 M CA -0.598 54.626 55.300 -0.127 0.000 1.053 146 M CB 0.402 33.047 32.600 0.074 0.000 1.601 146 M HN 0.445 nan 8.290 nan 0.000 0.459 147 L N 6.845 127.790 121.223 -0.463 0.000 2.334 147 L HA 0.640 4.980 4.340 0.000 0.000 0.276 147 L C -1.215 175.503 176.870 -0.254 0.000 1.014 147 L CA -0.523 54.052 54.840 -0.442 0.000 0.815 147 L CB 1.733 43.336 42.059 -0.759 0.000 1.268 147 L HN 0.670 nan 8.230 nan 0.000 0.428 148 Y N 0.988 121.150 120.300 -0.230 0.000 2.479 148 Y HA 0.741 5.292 4.550 0.000 0.000 0.338 148 Y C -2.985 172.842 175.900 -0.121 0.000 1.055 148 Y CA -3.457 54.558 58.100 -0.141 0.000 1.023 148 Y CB 0.850 39.244 38.460 -0.110 0.000 1.287 148 Y HN 0.330 nan 8.280 nan 0.000 0.447 149 P HA 0.404 nan 4.420 nan 0.000 0.265 149 P C -0.843 176.450 177.300 -0.013 0.000 1.193 149 P CA 0.576 63.629 63.100 -0.079 0.000 0.765 149 P CB 0.781 32.477 31.700 -0.005 0.000 0.823 150 A N 2.539 125.308 122.820 -0.085 0.000 2.565 150 A HA 0.382 4.702 4.320 0.000 0.000 0.298 150 A C -0.585 176.981 177.584 -0.031 0.000 1.062 150 A CA -0.618 51.410 52.037 -0.015 0.000 0.723 150 A CB 0.542 19.546 19.000 0.006 0.000 1.282 150 A HN 0.520 nan 8.150 nan 0.000 0.400 151 D N 1.098 121.503 120.400 0.008 0.000 2.733 151 D HA -0.195 4.445 4.640 0.000 0.000 0.228 151 D C 1.309 177.612 176.300 0.005 0.000 1.182 151 D CA 3.133 57.138 54.000 0.008 0.000 0.620 151 D CB -1.049 39.757 40.800 0.010 0.000 1.027 151 D HN 2.170 nan 8.370 nan 0.000 0.415 152 G N -2.038 106.766 108.800 0.008 0.000 2.349 152 G HA2 -0.153 3.807 3.960 0.000 0.000 0.213 152 G HA3 -0.153 3.807 3.960 0.000 0.000 0.213 152 G C 0.637 175.562 174.900 0.043 0.000 1.044 152 G CA 0.373 45.488 45.100 0.026 0.000 0.633 152 G HN 0.972 nan 8.290 nan 0.000 0.506 153 G N -0.686 108.105 108.800 -0.016 0.000 3.366 153 G HA2 0.659 4.619 3.960 0.000 0.000 0.179 153 G HA3 0.659 4.619 3.960 0.000 0.000 0.179 153 G C -0.938 173.732 174.900 -0.384 0.000 1.143 153 G CA -0.305 44.744 45.100 -0.086 0.000 0.810 153 G HN 0.712 nan 8.290 nan 0.000 0.697 154 L N 0.917 121.822 121.223 -0.530 0.000 2.346 154 L HA 0.552 4.892 4.340 0.000 0.000 0.274 154 L C -0.800 175.897 176.870 -0.289 0.000 1.007 154 L CA -0.813 53.721 54.840 -0.510 0.000 0.818 154 L CB 2.189 43.827 42.059 -0.701 0.000 1.284 154 L HN 0.323 nan 8.230 nan 0.000 0.424 155 E N 1.474 121.333 120.200 -0.567 0.000 2.191 155 E HA 0.614 4.964 4.350 0.000 0.000 0.274 155 E C -0.428 175.851 176.600 -0.534 0.000 0.948 155 E CA -0.425 55.603 56.400 -0.620 0.000 0.802 155 E CB 2.461 31.574 29.700 -0.977 0.000 1.137 155 E HN 0.734 nan 8.360 nan 0.000 0.397 156 G N 1.825 110.509 108.800 -0.193 0.000 2.542 156 G HA2 0.648 4.608 3.960 0.000 0.000 0.311 156 G HA3 0.648 4.608 3.960 0.000 0.000 0.311 156 G C -0.673 174.214 174.900 -0.022 0.000 1.298 156 G CA -0.572 44.511 45.100 -0.029 0.000 0.973 156 G HN 0.138 nan 8.290 nan 0.000 0.487 157 R N 0.143 120.657 120.500 0.022 0.000 2.621 157 R HA 0.765 5.105 4.340 0.000 0.000 0.284 157 R C -0.956 175.338 176.300 -0.010 0.000 0.998 157 R CA -0.806 55.305 56.100 0.019 0.000 0.895 157 R CB 1.886 32.234 30.300 0.081 0.000 1.195 157 R HN 0.958 nan 8.270 nan 0.000 0.450 158 S N 0.660 116.334 115.700 -0.044 0.000 2.548 158 S HA 0.388 4.858 4.470 0.000 0.000 0.278 158 S C -1.448 173.109 174.600 -0.072 0.000 1.150 158 S CA -1.005 57.162 58.200 -0.056 0.000 0.907 158 S CB 2.238 65.385 63.200 -0.089 0.000 1.108 158 S HN 0.390 nan 8.310 nan 0.000 0.459 159 D N 2.747 123.117 120.400 -0.051 0.000 2.193 159 D HA 0.477 5.117 4.640 0.000 0.000 0.244 159 D C -0.417 175.860 176.300 -0.037 0.000 1.064 159 D CA -0.124 53.847 54.000 -0.049 0.000 0.845 159 D CB 1.525 42.309 40.800 -0.026 0.000 1.148 159 D HN 0.564 nan 8.370 nan 0.000 0.464 160 M N 1.022 120.606 119.600 -0.027 0.000 2.602 160 M HA 0.554 5.034 4.480 0.000 0.000 0.312 160 M C -0.686 175.763 176.300 0.250 0.000 1.181 160 M CA -0.907 54.432 55.300 0.066 0.000 0.910 160 M CB 2.467 34.999 32.600 -0.113 0.000 1.723 160 M HN 0.299 nan 8.290 nan 0.000 0.459 161 A N 2.482 125.507 122.820 0.343 0.000 2.304 161 A HA 0.708 5.028 4.320 0.000 0.000 0.314 161 A C -1.404 176.419 177.584 0.399 0.000 1.187 161 A CA -0.599 51.626 52.037 0.314 0.000 0.810 161 A CB 0.799 19.850 19.000 0.084 0.000 1.183 161 A HN 0.714 nan 8.150 nan 0.000 0.487 162 L N 2.582 123.899 121.223 0.158 0.000 2.265 162 L HA 0.396 4.736 4.340 0.000 0.000 0.288 162 L C 0.183 176.983 176.870 -0.117 0.000 1.058 162 L CA -0.001 54.628 54.840 -0.353 0.000 0.809 162 L CB 0.605 42.310 42.059 -0.589 0.000 1.179 162 L HN 0.662 nan 8.230 nan 0.000 0.429 163 K N 5.565 125.862 120.400 -0.172 0.000 2.326 163 K HA 0.424 4.744 4.320 0.000 0.000 0.275 163 K C -0.958 175.496 176.600 -0.243 0.000 1.018 163 K CA -0.156 55.976 56.287 -0.259 0.000 0.962 163 K CB 0.665 33.058 32.500 -0.179 0.000 0.953 163 K HN 0.565 nan 8.250 nan 0.000 0.475 164 L N 2.057 123.128 121.223 -0.255 0.000 2.342 164 L HA 0.345 4.685 4.340 0.000 0.000 0.271 164 L C -0.200 176.589 176.870 -0.135 0.000 1.008 164 L CA -1.477 53.266 54.840 -0.163 0.000 0.818 164 L CB 1.859 43.842 42.059 -0.126 0.000 1.296 164 L HN 0.292 nan 8.230 nan 0.000 0.427 165 V N 2.165 122.020 119.914 -0.098 0.000 2.584 165 V HA 0.125 4.245 4.120 0.000 0.000 0.303 165 V C 1.214 177.268 176.094 -0.067 0.000 1.035 165 V CA 1.828 64.083 62.300 -0.075 0.000 1.172 165 V CB 0.221 32.009 31.823 -0.058 0.000 0.896 165 V HN 1.156 nan 8.190 nan 0.000 0.486 166 G N 3.299 112.062 108.800 -0.061 0.000 2.232 166 G HA2 0.037 3.997 3.960 0.000 0.000 0.226 166 G HA3 0.037 3.997 3.960 0.000 0.000 0.226 166 G C 1.078 175.943 174.900 -0.058 0.000 0.996 166 G CA 0.341 45.411 45.100 -0.050 0.000 0.626 166 G HN 2.210 nan 8.290 nan 0.000 0.509 167 G N -1.099 107.645 108.800 -0.093 0.000 2.201 167 G HA2 0.264 4.224 3.960 0.000 0.000 0.212 167 G HA3 0.264 4.224 3.960 0.000 0.000 0.212 167 G C 1.481 176.286 174.900 -0.158 0.000 0.994 167 G CA 0.984 46.018 45.100 -0.111 0.000 0.644 167 G HN 2.028 nan 8.290 nan 0.000 0.508 168 G N -0.828 107.888 108.800 -0.141 0.000 2.508 168 G HA2 0.609 4.569 3.960 0.000 0.000 0.278 168 G HA3 0.609 4.569 3.960 0.000 0.000 0.278 168 G C -0.520 174.195 174.900 -0.308 0.000 1.389 168 G CA -0.209 44.831 45.100 -0.101 0.000 1.050 168 G HN 0.565 nan 8.290 nan 0.000 0.522 169 H N -2.304 116.771 119.070 0.008 0.000 2.961 169 H HA 0.525 5.081 4.556 -0.000 0.000 0.371 169 H C -1.158 174.189 175.328 0.032 0.000 1.190 169 H CA -0.630 55.426 56.048 0.012 0.000 1.138 169 H CB 2.239 32.017 29.762 0.028 0.000 1.816 169 H HN 0.438 nan 8.280 nan 0.000 0.551 170 L N 2.940 124.263 121.223 0.168 0.000 2.313 170 L HA 0.478 4.818 4.340 0.000 0.000 0.283 170 L C -1.399 175.599 176.870 0.213 0.000 1.013 170 L CA -0.576 54.368 54.840 0.173 0.000 0.816 170 L CB 0.652 42.815 42.059 0.173 0.000 1.236 170 L HN 0.479 nan 8.230 nan 0.000 0.419 171 I N 4.193 124.866 120.570 0.172 0.000 2.488 171 I HA 0.486 4.656 4.170 0.000 0.000 0.299 171 I C 0.177 176.329 176.117 0.057 0.000 0.984 171 I CA -0.531 60.846 61.300 0.128 0.000 1.250 171 I CB 1.121 39.163 38.000 0.070 0.000 1.389 171 I HN 0.860 nan 8.210 nan 0.000 0.488 172 C N 3.622 122.895 119.300 -0.045 0.000 2.994 172 C HA 0.636 5.096 4.460 0.000 0.000 0.304 172 C C -0.459 174.426 174.990 -0.175 0.000 1.273 172 C CA -0.927 57.932 59.018 -0.265 0.000 1.537 172 C CB 1.795 29.029 27.740 -0.844 0.000 2.001 172 C HN 0.883 nan 8.230 nan 0.000 0.471 173 N N 0.656 119.253 118.700 -0.170 0.000 2.362 173 N HA 0.691 5.431 4.740 0.000 0.000 0.298 173 N C -1.796 173.632 175.510 -0.137 0.000 1.048 173 N CA -0.430 52.548 53.050 -0.120 0.000 0.858 173 N CB 1.269 39.713 38.487 -0.071 0.000 1.218 173 N HN 0.641 nan 8.380 nan 0.000 0.488 174 L N 3.207 124.352 121.223 -0.130 0.000 2.313 174 L HA 0.434 4.774 4.340 0.000 0.000 0.283 174 L C -0.231 176.580 176.870 -0.098 0.000 1.013 174 L CA -0.308 54.451 54.840 -0.135 0.000 0.816 174 L CB 1.432 43.381 42.059 -0.183 0.000 1.236 174 L HN 0.358 nan 8.230 nan 0.000 0.419 175 K N 2.550 122.897 120.400 -0.087 0.000 2.358 175 K HA 0.719 5.039 4.320 0.000 0.000 0.260 175 K C -0.912 175.614 176.600 -0.123 0.000 0.956 175 K CA -0.579 55.661 56.287 -0.077 0.000 0.834 175 K CB 1.867 34.341 32.500 -0.043 0.000 1.102 175 K HN 0.480 nan 8.250 nan 0.000 0.431 176 T N 1.280 115.718 114.554 -0.193 0.000 2.861 176 T HA 0.309 4.659 4.350 0.000 0.000 0.287 176 T C -0.445 173.995 174.700 -0.433 0.000 1.003 176 T CA -0.634 61.251 62.100 -0.358 0.000 0.977 176 T CB 1.734 70.251 68.868 -0.584 0.000 0.996 176 T HN 0.322 nan 8.240 nan 0.000 0.448 177 T N 3.240 117.567 114.554 -0.378 0.000 2.770 177 T HA 0.482 4.832 4.350 0.000 0.000 0.283 177 T C -1.076 173.451 174.700 -0.287 0.000 0.988 177 T CA -0.454 61.475 62.100 -0.284 0.000 0.957 177 T CB 0.126 68.924 68.868 -0.116 0.000 0.930 177 T HN 0.406 nan 8.240 nan 0.000 0.443 178 Y N 2.287 122.619 120.300 0.053 0.000 2.331 178 Y HA 0.578 5.128 4.550 0.000 0.000 0.338 178 Y C 0.857 176.875 175.900 0.197 0.000 0.992 178 Y CA -1.036 57.188 58.100 0.207 0.000 1.121 178 Y CB 1.144 39.725 38.460 0.202 0.000 1.184 178 Y HN 0.310 nan 8.280 nan 0.000 0.469 179 R N 1.397 122.177 120.500 0.466 0.000 2.534 179 R HA 0.478 4.818 4.340 0.000 0.000 0.301 179 R C -0.610 175.919 176.300 0.383 0.000 0.961 179 R CA -0.815 55.510 56.100 0.375 0.000 0.871 179 R CB 2.193 32.616 30.300 0.206 0.000 1.170 179 R HN 0.615 nan 8.270 nan 0.000 0.446 180 S N 0.963 116.831 115.700 0.281 0.000 2.584 180 S HA 0.151 4.621 4.470 0.000 0.000 0.273 180 S C 0.760 175.363 174.600 0.006 0.000 1.311 180 S CA -0.318 57.862 58.200 -0.035 0.000 1.034 180 S CB 0.741 63.717 63.200 -0.374 0.000 0.939 180 S HN 0.528 nan 8.310 nan 0.000 0.513 181 K N 1.625 122.004 120.400 -0.034 0.000 2.361 181 K HA 0.115 4.435 4.320 0.000 0.000 0.194 181 K C 0.371 176.941 176.600 -0.050 0.000 1.032 181 K CA 0.058 56.330 56.287 -0.026 0.000 1.048 181 K CB 0.186 32.672 32.500 -0.023 0.000 0.842 181 K HN 0.444 nan 8.250 nan 0.000 0.526 182 K N 2.786 123.128 120.400 -0.097 0.000 2.322 182 K HA 0.127 4.447 4.320 0.000 0.000 0.283 182 K C -2.564 173.992 176.600 -0.074 0.000 1.042 182 K CA -1.943 54.288 56.287 -0.093 0.000 0.958 182 K CB 0.680 33.096 32.500 -0.139 0.000 0.984 182 K HN -0.260 nan 8.250 nan 0.000 0.473 183 P HA -0.075 nan 4.420 nan 0.000 0.265 183 P C -0.231 177.051 177.300 -0.030 0.000 1.187 183 P CA 0.144 63.228 63.100 -0.026 0.000 0.766 183 P CB 0.850 32.539 31.700 -0.018 0.000 0.820 184 A N 3.889 126.702 122.820 -0.010 0.000 1.986 184 A HA -0.267 4.053 4.320 0.000 0.000 0.220 184 A C 1.765 179.345 177.584 -0.006 0.000 1.171 184 A CA 1.815 53.852 52.037 -0.000 0.000 0.640 184 A CB -0.884 18.127 19.000 0.019 0.000 0.811 184 A HN 0.491 nan 8.150 nan 0.000 0.451 185 K N 0.934 121.329 120.400 -0.008 0.000 2.113 185 K HA -0.111 4.209 4.320 0.000 0.000 0.208 185 K C 0.823 177.414 176.600 -0.015 0.000 1.047 185 K CA 1.519 57.802 56.287 -0.008 0.000 0.928 185 K CB -0.248 32.248 32.500 -0.006 0.000 0.716 185 K HN 0.526 nan 8.250 nan 0.000 0.446 186 N N 0.417 119.102 118.700 -0.025 0.000 2.276 186 N HA 0.088 4.828 4.740 0.000 0.000 0.212 186 N C -0.657 174.821 175.510 -0.052 0.000 1.127 186 N CA 0.264 53.294 53.050 -0.033 0.000 0.834 186 N CB 0.482 38.948 38.487 -0.035 0.000 1.014 186 N HN 0.129 nan 8.380 nan 0.000 0.491 187 L N 0.768 121.962 121.223 -0.049 0.000 2.406 187 L HA 0.326 4.666 4.340 0.000 0.000 0.272 187 L C 0.154 177.010 176.870 -0.025 0.000 0.980 187 L CA -0.660 54.142 54.840 -0.064 0.000 0.831 187 L CB 2.680 44.687 42.059 -0.086 0.000 1.253 187 L HN -0.187 nan 8.230 nan 0.000 0.406 188 K N 4.557 124.940 120.400 -0.028 0.000 2.273 188 K HA 0.316 4.636 4.320 0.000 0.000 0.287 188 K C -0.400 176.205 176.600 0.007 0.000 1.089 188 K CA -0.674 55.607 56.287 -0.009 0.000 0.909 188 K CB 0.615 33.105 32.500 -0.015 0.000 1.123 188 K HN 0.455 nan 8.250 nan 0.000 0.473 189 M N 5.496 125.115 119.600 0.032 0.000 2.243 189 M HA 0.222 4.702 4.480 0.000 0.000 0.341 189 M C -1.851 174.468 176.300 0.031 0.000 1.130 189 M CA -2.463 52.867 55.300 0.050 0.000 1.162 189 M CB 0.109 32.738 32.600 0.048 0.000 1.497 189 M HN 0.515 nan 8.290 nan 0.000 0.456 190 P HA 0.376 nan 4.420 nan 0.000 0.278 190 P C -0.043 177.329 177.300 0.121 0.000 1.266 190 P CA -0.362 62.765 63.100 0.045 0.000 0.807 190 P CB 0.668 32.342 31.700 -0.043 0.000 1.094 191 G N -0.409 108.517 108.800 0.210 0.000 2.510 191 G HA2 0.353 4.313 3.960 0.000 0.000 0.280 191 G HA3 0.353 4.313 3.960 0.000 0.000 0.280 191 G C -0.454 174.628 174.900 0.303 0.000 1.386 191 G CA -0.677 44.547 45.100 0.206 0.000 1.047 191 G HN 0.364 nan 8.290 nan 0.000 0.527 192 V N 0.797 120.846 119.914 0.226 0.000 2.599 192 V HA 0.350 4.470 4.120 0.000 0.000 0.300 192 V C -0.039 176.190 176.094 0.225 0.000 1.034 192 V CA 0.589 62.977 62.300 0.146 0.000 1.115 192 V CB -0.845 31.017 31.823 0.065 0.000 0.934 192 V HN 0.704 nan 8.190 nan 0.000 0.485 193 Y N 3.931 124.056 120.300 -0.293 0.000 2.744 193 Y HA 0.801 5.351 4.550 0.000 0.000 0.330 193 Y C -1.780 173.629 175.900 -0.818 0.000 1.263 193 Y CA -2.226 55.638 58.100 -0.393 0.000 1.065 193 Y CB 1.405 39.714 38.460 -0.252 0.000 1.306 193 Y HN 0.393 nan 8.280 nan 0.000 0.459 194 Y N 0.049 120.348 120.300 -0.001 0.000 2.477 194 Y HA 0.692 5.242 4.550 -0.000 0.000 0.347 194 Y C -1.021 174.836 175.900 -0.071 0.000 0.981 194 Y CA -1.448 56.595 58.100 -0.094 0.000 1.033 194 Y CB 2.426 40.881 38.460 -0.009 0.000 1.245 194 Y HN 0.542 nan 8.280 nan 0.000 0.455 195 V N 3.184 123.086 119.914 -0.020 0.000 2.409 195 V HA 0.346 4.466 4.120 0.000 0.000 0.291 195 V C -0.909 175.180 176.094 -0.008 0.000 1.020 195 V CA -0.936 61.344 62.300 -0.034 0.000 0.848 195 V CB 1.543 33.298 31.823 -0.113 0.000 0.990 195 V HN 0.675 nan 8.190 nan 0.000 0.430 196 D N 5.654 126.056 120.400 0.003 0.000 2.198 196 D HA 0.576 5.216 4.640 0.000 0.000 0.245 196 D C -0.065 176.228 176.300 -0.012 0.000 1.079 196 D CA -0.327 53.675 54.000 0.003 0.000 0.854 196 D CB 1.737 42.546 40.800 0.014 0.000 1.148 196 D HN 0.562 nan 8.370 nan 0.000 0.456 197 R N 0.889 121.380 120.500 -0.014 0.000 2.774 197 R HA 0.587 4.927 4.340 0.000 0.000 0.272 197 R C -0.770 175.536 176.300 0.009 0.000 1.000 197 R CA -0.860 55.231 56.100 -0.015 0.000 0.906 197 R CB 1.888 32.158 30.300 -0.049 0.000 1.227 197 R HN 0.254 nan 8.270 nan 0.000 0.468 198 R N 0.879 121.394 120.500 0.025 0.000 2.562 198 R HA 0.537 4.877 4.340 0.000 0.000 0.298 198 R C -0.975 175.360 176.300 0.058 0.000 0.961 198 R CA -1.177 54.960 56.100 0.061 0.000 0.881 198 R CB 1.733 32.084 30.300 0.085 0.000 1.159 198 R HN 0.431 nan 8.270 nan 0.000 0.450 199 L N 2.338 123.617 121.223 0.094 0.000 2.372 199 L HA 0.393 4.733 4.340 0.000 0.000 0.273 199 L C -1.046 175.927 176.870 0.172 0.000 0.989 199 L CA -0.092 54.807 54.840 0.099 0.000 0.841 199 L CB 1.629 43.725 42.059 0.061 0.000 1.225 199 L HN 0.599 nan 8.230 nan 0.000 0.414 200 E N 3.132 123.424 120.200 0.153 0.000 2.222 200 E HA 0.447 4.797 4.350 0.000 0.000 0.267 200 E C -1.089 175.578 176.600 0.112 0.000 0.884 200 E CA -1.147 55.339 56.400 0.143 0.000 0.764 200 E CB 2.232 32.011 29.700 0.131 0.000 1.169 200 E HN 0.366 nan 8.360 nan 0.000 0.413 201 R N 3.449 124.000 120.500 0.084 0.000 2.248 201 R HA 0.114 4.454 4.340 0.000 0.000 0.328 201 R C 0.262 176.561 176.300 -0.001 0.000 1.067 201 R CA 0.168 56.283 56.100 0.025 0.000 0.924 201 R CB 0.062 30.369 30.300 0.011 0.000 1.013 201 R HN 0.550 nan 8.270 nan 0.000 0.454 202 I N 2.560 123.117 120.570 -0.022 0.000 2.927 202 I HA 0.197 4.367 4.170 0.000 0.000 0.268 202 I C 0.474 176.571 176.117 -0.033 0.000 1.153 202 I CA 0.847 62.132 61.300 -0.025 0.000 1.459 202 I CB -0.765 37.222 38.000 -0.022 0.000 1.149 202 I HN 0.585 nan 8.210 nan 0.000 0.443 203 K N 1.299 121.666 120.400 -0.055 0.000 2.551 203 K HA 0.372 4.692 4.320 0.000 0.000 0.269 203 K C -1.518 175.031 176.600 -0.085 0.000 0.949 203 K CA -0.418 55.852 56.287 -0.029 0.000 0.849 203 K CB 2.525 35.055 32.500 0.050 0.000 1.411 203 K HN 0.043 nan 8.250 nan 0.000 0.432 204 E N 1.218 121.390 120.200 -0.048 0.000 2.367 204 E HA 0.771 5.121 4.350 0.000 0.000 0.273 204 E C -1.860 174.758 176.600 0.031 0.000 0.903 204 E CA -1.008 55.349 56.400 -0.071 0.000 0.764 204 E CB 2.112 31.721 29.700 -0.152 0.000 1.252 204 E HN 0.612 nan 8.360 nan 0.000 0.446 205 A N 1.862 124.728 122.820 0.077 0.000 2.475 205 A HA 0.678 4.998 4.320 0.000 0.000 0.301 205 A C -1.018 176.570 177.584 0.008 0.000 1.059 205 A CA -0.516 51.544 52.037 0.039 0.000 0.710 205 A CB 0.786 19.802 19.000 0.028 0.000 1.288 205 A HN 0.721 nan 8.150 nan 0.000 0.408 206 D N 1.641 122.031 120.400 -0.016 0.000 2.705 206 D HA -0.106 4.534 4.640 0.000 0.000 0.240 206 D C -0.424 175.857 176.300 -0.032 0.000 1.137 206 D CA 1.597 55.585 54.000 -0.021 0.000 0.677 206 D CB -0.743 40.051 40.800 -0.011 0.000 1.049 206 D HN 0.750 nan 8.370 nan 0.000 0.427 207 K N -0.162 120.210 120.400 -0.047 0.000 3.244 207 K HA -0.248 4.072 4.320 0.000 0.000 0.270 207 K C 0.467 177.016 176.600 -0.085 0.000 1.016 207 K CA 1.337 57.585 56.287 -0.065 0.000 0.754 207 K CB -1.754 30.709 32.500 -0.061 0.000 1.326 207 K HN 0.776 nan 8.250 nan 0.000 0.465 208 E N -2.657 117.477 120.200 -0.109 0.000 3.070 208 E HA -0.263 4.087 4.350 0.000 0.000 0.285 208 E C 0.817 177.324 176.600 -0.155 0.000 0.972 208 E CA 1.292 57.576 56.400 -0.193 0.000 0.915 208 E CB -1.660 27.939 29.700 -0.168 0.000 1.466 208 E HN 0.764 nan 8.360 nan 0.000 0.432 209 T N -2.482 112.034 114.554 -0.063 0.000 3.055 209 T HA -0.060 4.291 4.350 0.000 0.000 0.265 209 T C 0.388 175.106 174.700 0.031 0.000 1.111 209 T CA 0.793 62.895 62.100 0.003 0.000 1.118 209 T CB -0.005 68.880 68.868 0.029 0.000 0.909 209 T HN 0.359 nan 8.240 nan 0.000 0.501 210 Y N 0.838 121.045 120.300 -0.156 0.000 2.391 210 Y HA 0.592 5.142 4.550 0.000 0.000 0.341 210 Y C -1.620 174.097 175.900 -0.305 0.000 0.965 210 Y CA -1.348 56.643 58.100 -0.182 0.000 1.067 210 Y CB 1.885 40.272 38.460 -0.122 0.000 1.199 210 Y HN -0.095 nan 8.280 nan 0.000 0.450 211 V N 6.073 125.347 119.914 -1.066 0.000 2.686 211 V HA 0.306 4.426 4.120 0.000 0.000 0.306 211 V C -1.011 174.526 176.094 -0.929 0.000 1.065 211 V CA -0.986 60.740 62.300 -0.955 0.000 0.894 211 V CB 1.878 32.959 31.823 -1.236 0.000 1.004 211 V HN 0.787 nan 8.190 nan 0.000 0.424 212 E N 3.794 123.637 120.200 -0.595 0.000 2.133 212 E HA 0.536 4.886 4.350 0.000 0.000 0.274 212 E C -0.949 175.531 176.600 -0.200 0.000 0.930 212 E CA -0.486 55.706 56.400 -0.347 0.000 0.770 212 E CB 1.399 31.005 29.700 -0.156 0.000 1.104 212 E HN 0.699 nan 8.360 nan 0.000 0.403 213 Q N 2.428 122.139 119.800 -0.148 0.000 2.342 213 Q HA 0.325 4.665 4.340 0.000 0.000 0.267 213 Q C -1.385 174.632 176.000 0.028 0.000 1.038 213 Q CA -0.932 54.848 55.803 -0.038 0.000 0.832 213 Q CB 2.172 30.896 28.738 -0.023 0.000 1.323 213 Q HN 0.566 nan 8.270 nan 0.000 0.448 214 H N 0.510 119.561 119.070 -0.032 0.000 2.637 214 H HA 0.424 4.980 4.556 0.000 0.000 0.363 214 H C -1.627 173.695 175.328 -0.009 0.000 1.131 214 H CA -0.484 55.544 56.048 -0.033 0.000 1.183 214 H CB 1.702 31.449 29.762 -0.026 0.000 1.637 214 H HN 0.584 nan 8.280 nan 0.000 0.531 215 E N 3.998 123.876 120.200 -0.535 0.000 2.293 215 E HA 0.491 4.841 4.350 0.000 0.000 0.270 215 E C -1.724 174.642 176.600 -0.390 0.000 0.879 215 E CA -1.111 55.110 56.400 -0.299 0.000 0.756 215 E CB 2.370 31.968 29.700 -0.170 0.000 1.208 215 E HN 0.374 nan 8.360 nan 0.000 0.428 216 V N 2.799 122.641 119.914 -0.118 0.000 2.540 216 V HA 0.899 5.019 4.120 0.000 0.000 0.302 216 V C -1.440 174.643 176.094 -0.018 0.000 1.035 216 V CA -0.133 62.147 62.300 -0.034 0.000 0.873 216 V CB 1.265 33.133 31.823 0.075 0.000 0.992 216 V HN 0.768 nan 8.190 nan 0.000 0.428 217 A N 5.801 128.614 122.820 -0.012 0.000 2.408 217 A HA 0.842 5.162 4.320 0.000 0.000 0.295 217 A C -1.504 176.068 177.584 -0.019 0.000 1.040 217 A CA -0.489 51.533 52.037 -0.025 0.000 0.707 217 A CB 2.048 21.020 19.000 -0.046 0.000 1.235 217 A HN 1.110 nan 8.150 nan 0.000 0.418 218 V N 1.930 121.828 119.914 -0.027 0.000 2.525 218 V HA 0.678 4.798 4.120 0.000 0.000 0.299 218 V C 0.493 176.552 176.094 -0.058 0.000 1.034 218 V CA -0.349 61.932 62.300 -0.032 0.000 0.863 218 V CB 1.481 33.305 31.823 0.001 0.000 0.999 218 V HN 1.322 nan 8.190 nan 0.000 0.423 219 A N 5.970 128.707 122.820 -0.137 0.000 2.327 219 A HA 0.939 5.259 4.320 0.000 0.000 0.283 219 A C 0.102 177.644 177.584 -0.070 0.000 1.127 219 A CA -0.436 51.525 52.037 -0.126 0.000 0.810 219 A CB 0.623 19.371 19.000 -0.419 0.000 1.066 219 A HN 1.029 nan 8.150 nan 0.000 0.492 220 R N 0.844 121.361 120.500 0.028 0.000 2.710 220 R HA 0.570 4.910 4.340 0.000 0.000 0.270 220 R C -1.599 174.763 176.300 0.103 0.000 1.021 220 R CA -0.817 55.299 56.100 0.026 0.000 0.889 220 R CB 0.779 31.129 30.300 0.085 0.000 1.243 220 R HN 0.565 nan 8.270 nan 0.000 0.464 221 Y N 0.042 120.458 120.300 0.193 0.000 2.295 221 Y HA 0.217 4.767 4.550 -0.000 0.000 0.331 221 Y C 0.975 177.014 175.900 0.232 0.000 1.311 221 Y CA -0.602 57.648 58.100 0.250 0.000 1.430 221 Y CB 0.950 39.498 38.460 0.147 0.000 1.339 221 Y HN 0.598 nan 8.280 nan 0.000 0.552 222 C N 2.717 122.284 119.300 0.446 0.000 2.590 222 C HA -0.044 4.416 4.460 0.000 0.000 0.411 222 C C 0.790 175.855 174.990 0.126 0.000 1.420 222 C CA -0.313 58.788 59.018 0.138 0.000 1.643 222 C CB -1.051 26.736 27.740 0.078 0.000 2.528 222 C HN 0.754 nan 8.230 nan 0.000 0.606 223 D N 4.195 124.633 120.400 0.062 0.000 2.368 223 D HA 0.178 4.818 4.640 0.000 0.000 0.218 223 D C 0.461 176.776 176.300 0.024 0.000 1.112 223 D CA 0.280 54.315 54.000 0.058 0.000 0.834 223 D CB 0.133 40.966 40.800 0.055 0.000 0.953 223 D HN 0.591 nan 8.370 nan 0.000 0.505 224 L N 1.443 122.670 121.223 0.006 0.000 2.436 224 L HA 0.280 4.620 4.340 0.000 0.000 0.265 224 L C -1.694 175.177 176.870 0.002 0.000 1.168 224 L CA -1.604 53.234 54.840 -0.004 0.000 0.815 224 L CB -0.210 41.837 42.059 -0.021 0.000 1.109 224 L HN -0.263 nan 8.230 nan 0.000 0.462 225 P HA 0.081 nan 4.420 nan 0.000 0.269 225 P C -0.868 176.430 177.300 -0.003 0.000 1.215 225 P CA -0.182 62.918 63.100 -0.001 0.000 0.780 225 P CB 0.844 32.542 31.700 -0.002 0.000 0.898 226 S N 1.039 116.737 115.700 -0.004 0.000 2.503 226 S HA 0.308 4.778 4.470 0.000 0.000 0.301 226 S C 0.581 175.177 174.600 -0.007 0.000 1.087 226 S CA -0.715 57.481 58.200 -0.006 0.000 1.042 226 S CB 0.738 63.933 63.200 -0.007 0.000 1.043 226 S HN 0.161 nan 8.310 nan 0.000 0.489 227 K N 2.753 123.149 120.400 -0.007 0.000 2.404 227 K HA 0.328 4.648 4.320 0.000 0.000 0.194 227 K C 0.255 176.851 176.600 -0.007 0.000 1.023 227 K CA 0.313 56.596 56.287 -0.007 0.000 1.094 227 K CB -0.329 32.167 32.500 -0.006 0.000 0.841 227 K HN 0.549 nan 8.250 nan 0.000 0.523 228 L N 0.000 121.218 121.223 -0.008 0.000 2.949 228 L HA 0.000 4.340 4.340 0.000 0.000 0.249 228 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 228 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502