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 1uak_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMWIGVISL FPEMFKAITE FGVTGRAVKH NLLKVECWNP RDFTFDKHKT DATA SEQUENCE VDDRPYGGGP GMLMMVQPLR DAIHTAKAAA GEGAKVIYLS PQGRKLDQGG DATA SEQUENCE VTELAQNQKL ILVCGRYEGI DERLIQTEID EEWSIGDYVL TGGELPAMTL DATA SEQUENCE IDAVARFIPG VLXXXXXXXX XSFADGLLDC PHYTRPEVLE GLTVPPVLMS DATA SEQUENCE GHHEEIRKWR LKQSLQRTWL RRPELLEGLA LTDEQRKLLK EAQAEHNSLE DATA SEQUENCE HH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.592 174.600 -0.013 0.000 1.055 -1 S CA 0.000 58.202 58.200 0.003 0.000 1.107 -1 S CB 0.000 63.260 63.200 0.101 0.000 0.593 0 H N 0.644 119.765 119.070 0.084 0.000 2.470 0 H HA 0.326 4.882 4.556 -0.000 0.000 0.289 0 H C 0.395 175.779 175.328 0.094 0.000 1.033 0 H CA 1.440 57.535 56.048 0.078 0.000 1.331 0 H CB 0.233 30.035 29.762 0.067 0.000 1.414 0 H HN 0.637 nan 8.280 nan 0.000 0.545 1 M N -0.254 119.479 119.600 0.222 0.000 2.324 1 M HA 0.208 4.688 4.480 -0.000 0.000 0.288 1 M C -2.055 174.371 176.300 0.211 0.000 1.097 1 M CA -0.717 54.697 55.300 0.190 0.000 0.928 1 M CB 2.409 35.089 32.600 0.133 0.000 1.648 1 M HN 0.086 nan 8.290 nan 0.000 0.460 2 W N 7.401 128.730 121.300 0.049 0.000 2.475 2 W HA 0.731 5.391 4.660 -0.000 0.000 0.317 2 W C -2.031 174.515 176.519 0.045 0.000 1.046 2 W CA -0.521 56.851 57.345 0.045 0.000 1.215 2 W CB 0.970 30.460 29.460 0.051 0.000 1.335 2 W HN 0.515 nan 8.180 nan 0.000 0.471 3 I N 6.852 127.007 120.570 -0.690 0.000 2.410 3 I HA 0.407 4.577 4.170 -0.000 0.000 0.286 3 I C 0.723 176.184 176.117 -1.092 0.000 1.009 3 I CA -0.958 59.947 61.300 -0.657 0.000 1.111 3 I CB 1.372 39.184 38.000 -0.314 0.000 1.262 3 I HN 0.626 nan 8.210 nan 0.000 0.443 4 G N 5.473 113.654 108.800 -1.032 0.000 2.377 4 G HA2 0.570 4.530 3.960 -0.000 0.000 0.299 4 G HA3 0.570 4.530 3.960 -0.000 0.000 0.299 4 G C -0.758 174.027 174.900 -0.191 0.000 1.150 4 G CA -0.254 44.524 45.100 -0.536 0.000 0.847 4 G HN 0.340 nan 8.290 nan 0.000 0.501 5 V N 3.691 123.533 119.914 -0.120 0.000 2.531 5 V HA 0.342 4.462 4.120 -0.000 0.000 0.301 5 V C -0.621 175.468 176.094 -0.008 0.000 1.034 5 V CA -0.850 61.335 62.300 -0.191 0.000 0.865 5 V CB 1.773 33.206 31.823 -0.650 0.000 0.995 5 V HN 0.563 nan 8.190 nan 0.000 0.424 6 I N 4.009 124.602 120.570 0.038 0.000 2.330 6 I HA 0.637 4.807 4.170 -0.000 0.000 0.289 6 I C 0.118 176.278 176.117 0.072 0.000 1.001 6 I CA 0.266 61.616 61.300 0.084 0.000 1.193 6 I CB 1.128 39.160 38.000 0.053 0.000 1.345 6 I HN 0.697 nan 8.210 nan 0.000 0.461 7 S N 5.898 121.640 115.700 0.070 0.000 2.537 7 S HA 0.505 4.975 4.470 -0.000 0.000 0.271 7 S C 0.447 175.050 174.600 0.006 0.000 1.148 7 S CA -0.613 57.646 58.200 0.098 0.000 0.868 7 S CB 1.370 64.727 63.200 0.262 0.000 1.115 7 S HN 0.512 nan 8.310 nan 0.000 0.461 8 L N 2.316 123.451 121.223 -0.146 0.000 2.478 8 L HA 0.268 4.608 4.340 -0.000 0.000 0.223 8 L C -0.293 176.156 176.870 -0.702 0.000 1.140 8 L CA 0.849 55.404 54.840 -0.476 0.000 0.842 8 L CB -0.253 41.345 42.059 -0.767 0.000 0.953 8 L HN 0.603 nan 8.230 nan 0.000 0.452 9 F N -1.333 118.683 119.950 0.110 0.000 2.584 9 F HA 0.306 4.833 4.527 -0.000 0.000 0.328 9 F C -1.701 174.214 175.800 0.190 0.000 1.407 9 F CA -1.597 56.467 58.000 0.106 0.000 1.145 9 F CB 0.472 39.504 39.000 0.054 0.000 1.440 9 F HN -0.191 nan 8.300 nan 0.000 0.580 10 P HA -0.210 nan 4.420 nan 0.000 0.216 10 P C 1.176 178.669 177.300 0.320 0.000 1.150 10 P CA 1.604 64.862 63.100 0.262 0.000 0.843 10 P CB 0.240 31.985 31.700 0.075 0.000 0.787 11 E N -1.270 119.066 120.200 0.227 0.000 2.265 11 E HA -0.142 4.208 4.350 -0.000 0.000 0.196 11 E C 1.857 178.542 176.600 0.141 0.000 0.996 11 E CA 0.849 57.347 56.400 0.163 0.000 0.832 11 E CB -0.502 29.270 29.700 0.121 0.000 0.756 11 E HN 0.311 nan 8.360 nan 0.000 0.491 12 M N -0.410 119.269 119.600 0.131 0.000 2.213 12 M HA -0.137 4.343 4.480 -0.000 0.000 0.263 12 M C 1.304 177.505 176.300 -0.165 0.000 1.062 12 M CA 1.264 56.523 55.300 -0.070 0.000 1.105 12 M CB -0.147 32.334 32.600 -0.198 0.000 1.385 12 M HN 0.110 nan 8.290 nan 0.000 0.417 13 F N 0.567 120.538 119.950 0.035 0.000 2.641 13 F HA -0.095 4.432 4.527 -0.000 0.000 0.298 13 F C 2.017 177.835 175.800 0.030 0.000 1.146 13 F CA 0.927 58.938 58.000 0.019 0.000 1.464 13 F CB -0.648 38.347 39.000 -0.010 0.000 1.101 13 F HN 0.058 nan 8.300 nan 0.000 0.585 14 K N 0.212 120.707 120.400 0.158 0.000 2.280 14 K HA -0.113 4.207 4.320 -0.000 0.000 0.202 14 K C 2.339 179.083 176.600 0.240 0.000 1.047 14 K CA 0.861 57.232 56.287 0.141 0.000 0.942 14 K CB -0.353 32.227 32.500 0.132 0.000 0.739 14 K HN 0.264 nan 8.250 nan 0.000 0.457 15 A N 1.819 124.748 122.820 0.180 0.000 1.986 15 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 15 A C 2.082 179.801 177.584 0.225 0.000 1.171 15 A CA 1.714 53.855 52.037 0.174 0.000 0.640 15 A CB -0.624 18.356 19.000 -0.034 0.000 0.811 15 A HN 0.495 nan 8.150 nan 0.000 0.451 16 I N -3.959 116.695 120.570 0.139 0.000 3.790 16 I HA 0.063 4.233 4.170 -0.000 0.000 0.305 16 I C 2.002 178.168 176.117 0.083 0.000 1.253 16 I CA 1.224 62.590 61.300 0.110 0.000 1.355 16 I CB -0.452 37.592 38.000 0.072 0.000 1.137 16 I HN 0.200 nan 8.210 nan 0.000 0.435 17 T N -2.085 112.511 114.554 0.069 0.000 3.067 17 T HA 0.153 4.503 4.350 -0.000 0.000 0.261 17 T C 1.339 175.977 174.700 -0.103 0.000 1.110 17 T CA 0.730 62.827 62.100 -0.006 0.000 1.113 17 T CB -0.197 68.672 68.868 0.002 0.000 0.917 17 T HN 0.502 nan 8.240 nan 0.000 0.499 18 E N -0.384 119.704 120.200 -0.187 0.000 2.526 18 E HA 0.309 4.659 4.350 -0.000 0.000 0.208 18 E C -0.898 175.155 176.600 -0.911 0.000 0.997 18 E CA -0.198 55.851 56.400 -0.584 0.000 0.961 18 E CB 0.520 29.717 29.700 -0.840 0.000 1.030 18 E HN 0.514 nan 8.360 nan 0.000 0.483 19 F N 0.101 120.029 119.950 -0.037 0.000 2.588 19 F HA 0.525 5.052 4.527 -0.000 0.000 0.310 19 F C 0.935 176.708 175.800 -0.046 0.000 1.082 19 F CA -0.678 57.298 58.000 -0.040 0.000 0.929 19 F CB 1.547 40.525 39.000 -0.037 0.000 1.254 19 F HN 0.003 nan 8.300 nan 0.000 0.455 20 G N 0.588 109.472 108.800 0.141 0.000 2.641 20 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.254 20 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.254 20 G C 0.858 175.758 174.900 0.001 0.000 1.315 20 G CA 0.106 45.239 45.100 0.056 0.000 0.907 20 G HN 1.522 nan 8.290 nan 0.000 0.572 21 V N -2.085 117.823 119.914 -0.010 0.000 2.380 21 V HA -0.139 3.981 4.120 -0.000 0.000 0.251 21 V C 3.085 179.155 176.094 -0.040 0.000 1.063 21 V CA 3.675 65.956 62.300 -0.031 0.000 1.055 21 V CB -1.880 29.928 31.823 -0.026 0.000 0.657 21 V HN 1.941 nan 8.190 nan 0.000 0.455 22 T N -1.312 113.231 114.554 -0.018 0.000 2.821 22 T HA 0.032 4.382 4.350 -0.000 0.000 0.267 22 T C 2.058 176.736 174.700 -0.038 0.000 1.046 22 T CA 1.454 63.544 62.100 -0.015 0.000 1.139 22 T CB -1.064 67.809 68.868 0.010 0.000 0.871 22 T HN 0.683 nan 8.240 nan 0.000 0.454 23 G N 1.121 109.896 108.800 -0.041 0.000 2.422 23 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.218 23 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.218 23 G C 1.847 176.652 174.900 -0.159 0.000 1.146 23 G CA 0.488 45.533 45.100 -0.092 0.000 0.769 23 G HN 0.448 nan 8.290 nan 0.000 0.547 24 R N 0.442 120.828 120.500 -0.190 0.000 2.066 24 R HA 0.104 4.444 4.340 -0.000 0.000 0.232 24 R C 2.992 179.031 176.300 -0.434 0.000 1.131 24 R CA 1.408 57.276 56.100 -0.388 0.000 0.955 24 R CB -0.458 29.656 30.300 -0.311 0.000 0.851 24 R HN 0.297 nan 8.270 nan 0.000 0.432 25 A N -0.139 122.567 122.820 -0.190 0.000 1.908 25 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 25 A C 2.250 179.810 177.584 -0.041 0.000 1.181 25 A CA 1.798 53.793 52.037 -0.071 0.000 0.627 25 A CB -0.661 18.330 19.000 -0.015 0.000 0.818 25 A HN 0.174 nan 8.150 nan 0.000 0.445 26 V N 0.173 120.049 119.914 -0.064 0.000 2.270 26 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 26 V C 2.408 178.486 176.094 -0.026 0.000 1.043 26 V CA 2.295 64.574 62.300 -0.036 0.000 1.014 26 V CB -0.689 31.105 31.823 -0.048 0.000 0.645 26 V HN 0.558 nan 8.190 nan 0.000 0.447 27 K N -0.579 119.776 120.400 -0.075 0.000 2.152 27 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 27 K C 1.712 178.396 176.600 0.140 0.000 1.048 27 K CA 1.639 57.919 56.287 -0.013 0.000 0.933 27 K CB -0.307 32.155 32.500 -0.064 0.000 0.721 27 K HN 0.668 nan 8.250 nan 0.000 0.447 28 H N 0.553 119.622 119.070 -0.002 0.000 2.533 28 H HA 0.138 4.694 4.556 -0.000 0.000 0.271 28 H C -0.133 175.201 175.328 0.011 0.000 1.000 28 H CA -0.603 55.448 56.048 0.005 0.000 1.149 28 H CB 0.149 29.918 29.762 0.012 0.000 1.375 28 H HN 0.215 nan 8.280 nan 0.000 0.582 29 N N 0.383 119.155 118.700 0.120 0.000 2.741 29 N HA -0.202 4.538 4.740 -0.000 0.000 0.251 29 N C 0.748 176.303 175.510 0.075 0.000 1.112 29 N CA 0.559 53.654 53.050 0.076 0.000 0.750 29 N CB -1.432 37.087 38.487 0.053 0.000 1.119 29 N HN 0.470 nan 8.380 nan 0.000 0.561 30 L N -1.146 120.138 121.223 0.101 0.000 2.209 30 L HA 0.134 4.474 4.340 -0.000 0.000 0.207 30 L C 0.827 177.769 176.870 0.120 0.000 1.094 30 L CA 0.589 55.507 54.840 0.129 0.000 0.790 30 L CB 0.083 42.235 42.059 0.155 0.000 0.932 30 L HN 0.127 nan 8.230 nan 0.000 0.447 31 L N 0.071 121.341 121.223 0.078 0.000 2.385 31 L HA 0.504 4.844 4.340 -0.000 0.000 0.273 31 L C -0.827 176.058 176.870 0.026 0.000 0.990 31 L CA -0.272 54.601 54.840 0.054 0.000 0.821 31 L CB 1.455 43.532 42.059 0.029 0.000 1.279 31 L HN -0.263 nan 8.230 nan 0.000 0.412 32 K N 4.106 124.514 120.400 0.013 0.000 2.323 32 K HA 0.636 4.956 4.320 -0.000 0.000 0.259 32 K C -1.786 174.683 176.600 -0.219 0.000 0.947 32 K CA -0.487 55.783 56.287 -0.027 0.000 0.819 32 K CB 1.803 34.382 32.500 0.132 0.000 1.109 32 K HN 0.469 nan 8.250 nan 0.000 0.429 33 V N 3.696 123.479 119.914 -0.218 0.000 2.407 33 V HA 0.370 4.490 4.120 -0.000 0.000 0.291 33 V C -0.245 175.641 176.094 -0.347 0.000 1.018 33 V CA -0.836 61.267 62.300 -0.327 0.000 0.842 33 V CB 1.521 33.222 31.823 -0.203 0.000 0.996 33 V HN 0.710 nan 8.190 nan 0.000 0.426 34 E N 3.598 123.504 120.200 -0.490 0.000 2.210 34 E HA 0.586 4.936 4.350 -0.000 0.000 0.266 34 E C -1.363 174.882 176.600 -0.590 0.000 0.883 34 E CA -0.411 55.704 56.400 -0.475 0.000 0.761 34 E CB 1.649 31.168 29.700 -0.301 0.000 1.156 34 E HN 0.748 nan 8.360 nan 0.000 0.412 35 C N 4.619 123.540 119.300 -0.632 0.000 2.435 35 C HA 0.569 5.029 4.460 -0.000 0.000 0.333 35 C C -0.880 173.763 174.990 -0.578 0.000 1.202 35 C CA -0.731 57.996 59.018 -0.486 0.000 1.830 35 C CB 0.420 27.950 27.740 -0.349 0.000 2.326 35 C HN 0.680 nan 8.230 nan 0.000 0.507 36 W N 2.313 123.601 121.300 -0.019 0.000 2.781 36 W HA 0.306 4.966 4.660 -0.000 0.000 0.333 36 W C -0.527 176.038 176.519 0.075 0.000 1.047 36 W CA -0.330 57.070 57.345 0.092 0.000 1.236 36 W CB 1.513 31.037 29.460 0.106 0.000 1.394 36 W HN 0.604 nan 8.180 nan 0.000 0.466 37 N N 4.154 123.042 118.700 0.312 0.000 2.444 37 N HA 0.292 5.032 4.740 -0.000 0.000 0.262 37 N C -1.748 173.936 175.510 0.289 0.000 0.974 37 N CA -2.159 51.005 53.050 0.190 0.000 0.933 37 N CB 2.175 40.712 38.487 0.084 0.000 1.137 37 N HN -0.061 nan 8.380 nan 0.000 0.498 38 P HA -0.161 nan 4.420 nan 0.000 0.217 38 P C 1.182 178.595 177.300 0.188 0.000 1.148 38 P CA 1.133 64.322 63.100 0.149 0.000 0.834 38 P CB 0.305 32.020 31.700 0.025 0.000 0.783 39 R N -0.126 120.431 120.500 0.095 0.000 2.152 39 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 39 R C 1.162 177.465 176.300 0.006 0.000 1.117 39 R CA 1.461 57.581 56.100 0.034 0.000 0.981 39 R CB -0.499 29.797 30.300 -0.007 0.000 0.870 39 R HN 0.117 nan 8.270 nan 0.000 0.451 40 D N -0.667 119.754 120.400 0.035 0.000 2.348 40 D HA -0.110 4.530 4.640 -0.000 0.000 0.216 40 D C 0.411 176.459 176.300 -0.420 0.000 0.970 40 D CA 0.887 54.784 54.000 -0.172 0.000 0.889 40 D CB 0.091 40.767 40.800 -0.207 0.000 0.912 40 D HN 0.257 nan 8.370 nan 0.000 0.524 41 F N 0.168 120.009 119.950 -0.181 0.000 2.653 41 F HA 0.112 4.639 4.527 -0.000 0.000 0.304 41 F C 1.226 176.702 175.800 -0.539 0.000 1.092 41 F CA -0.356 57.460 58.000 -0.307 0.000 1.279 41 F CB -0.150 38.759 39.000 -0.152 0.000 1.044 41 F HN -0.265 nan 8.300 nan 0.000 0.564 42 T N -3.275 111.100 114.554 -0.299 0.000 2.849 42 T HA 0.294 4.644 4.350 -0.000 0.000 0.284 42 T C 0.419 174.794 174.700 -0.541 0.000 1.004 42 T CA -0.128 61.803 62.100 -0.281 0.000 1.021 42 T CB 1.004 69.820 68.868 -0.086 0.000 1.013 42 T HN 0.115 nan 8.240 nan 0.000 0.527 43 F N -0.652 119.316 119.950 0.031 0.000 2.784 43 F HA 0.218 4.745 4.527 0.000 0.000 0.323 43 F C 1.115 176.916 175.800 0.002 0.000 1.085 43 F CA -0.888 57.120 58.000 0.013 0.000 1.196 43 F CB 0.500 39.510 39.000 0.017 0.000 1.053 43 F HN 0.637 nan 8.300 nan 0.000 0.578 44 D N 1.409 121.899 120.400 0.149 0.000 2.329 44 D HA 0.031 4.671 4.640 -0.000 0.000 0.246 44 D C 1.097 177.407 176.300 0.016 0.000 1.111 44 D CA -0.258 53.794 54.000 0.087 0.000 0.941 44 D CB 1.379 42.233 40.800 0.090 0.000 1.169 44 D HN 0.071 nan 8.370 nan 0.000 0.441 45 K N 0.039 120.407 120.400 -0.053 0.000 2.127 45 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 45 K C 1.109 177.530 176.600 -0.298 0.000 1.047 45 K CA 1.300 57.463 56.287 -0.206 0.000 0.927 45 K CB -0.058 32.243 32.500 -0.333 0.000 0.716 45 K HN 0.481 nan 8.250 nan 0.000 0.450 46 H N 0.421 119.503 119.070 0.020 0.000 2.517 46 H HA 0.139 4.695 4.556 -0.000 0.000 0.282 46 H C -0.341 174.994 175.328 0.012 0.000 1.023 46 H CA 0.168 56.225 56.048 0.016 0.000 1.169 46 H CB 0.330 30.102 29.762 0.015 0.000 1.454 46 H HN 0.149 nan 8.280 nan 0.000 0.556 47 K N 1.428 121.869 120.400 0.068 0.000 3.490 47 K HA -0.130 4.190 4.320 -0.000 0.000 0.273 47 K C -0.419 176.213 176.600 0.054 0.000 0.916 47 K CA 0.395 56.704 56.287 0.036 0.000 0.718 47 K CB -1.519 30.989 32.500 0.015 0.000 1.477 47 K HN 0.204 nan 8.250 nan 0.000 0.452 48 T N 0.499 115.091 114.554 0.062 0.000 2.834 48 T HA 0.219 4.569 4.350 -0.000 0.000 0.298 48 T C 1.453 176.167 174.700 0.023 0.000 0.966 48 T CA -0.045 62.080 62.100 0.042 0.000 1.141 48 T CB 1.122 70.010 68.868 0.034 0.000 0.905 48 T HN 0.336 nan 8.240 nan 0.000 0.535 49 V N -0.781 119.147 119.914 0.023 0.000 3.477 49 V HA 0.311 4.431 4.120 -0.000 0.000 0.297 49 V C 0.163 176.252 176.094 -0.009 0.000 1.433 49 V CA -0.540 61.782 62.300 0.036 0.000 1.052 49 V CB -0.250 31.622 31.823 0.082 0.000 0.895 49 V HN 0.800 nan 8.190 nan 0.000 0.438 50 D N -0.906 119.402 120.400 -0.155 0.000 2.450 50 D HA 0.693 5.333 4.640 -0.000 0.000 0.238 50 D C -1.235 174.914 176.300 -0.251 0.000 1.020 50 D CA -0.238 53.519 54.000 -0.405 0.000 1.010 50 D CB 2.493 42.735 40.800 -0.930 0.000 1.342 50 D HN 0.074 nan 8.370 nan 0.000 0.530 51 D N -1.571 118.672 120.400 -0.262 0.000 2.622 51 D HA 0.328 4.968 4.640 -0.000 0.000 0.255 51 D C -1.160 175.023 176.300 -0.194 0.000 1.246 51 D CA -0.564 53.324 54.000 -0.187 0.000 0.795 51 D CB 1.849 42.559 40.800 -0.150 0.000 1.369 51 D HN 0.151 nan 8.370 nan 0.000 0.425 52 R N 1.382 121.769 120.500 -0.189 0.000 2.491 52 R HA 0.414 4.754 4.340 -0.000 0.000 0.283 52 R C -1.787 174.376 176.300 -0.229 0.000 1.072 52 R CA -0.907 55.084 56.100 -0.182 0.000 1.048 52 R CB 0.242 30.442 30.300 -0.166 0.000 0.983 52 R HN 0.207 nan 8.270 nan 0.000 0.450 53 P HA 0.069 nan 4.420 nan 0.000 0.280 53 P C -0.961 176.285 177.300 -0.089 0.000 1.244 53 P CA -0.287 62.749 63.100 -0.108 0.000 0.784 53 P CB 0.562 32.246 31.700 -0.027 0.000 0.913 54 Y N 1.138 121.435 120.300 -0.005 0.000 2.497 54 Y HA 0.304 4.854 4.550 -0.000 0.000 0.334 54 Y C 2.090 177.990 175.900 -0.000 0.000 1.199 54 Y CA 2.054 60.152 58.100 -0.004 0.000 1.425 54 Y CB -0.004 38.454 38.460 -0.003 0.000 1.291 54 Y HN 0.823 nan 8.280 nan 0.000 0.562 55 G N 0.660 109.573 108.800 0.189 0.000 2.175 55 G HA2 0.040 3.999 3.960 -0.000 0.000 0.244 55 G HA3 0.040 3.999 3.960 -0.000 0.000 0.244 55 G C 0.671 175.609 174.900 0.063 0.000 0.982 55 G CA 0.246 45.407 45.100 0.101 0.000 0.641 55 G HN 1.784 nan 8.290 nan 0.000 0.527 56 G N -0.770 108.061 108.800 0.052 0.000 2.593 56 G HA2 0.462 4.422 3.960 -0.000 0.000 0.237 56 G HA3 0.462 4.422 3.960 -0.000 0.000 0.237 56 G C 1.143 176.056 174.900 0.020 0.000 1.312 56 G CA 1.433 46.548 45.100 0.025 0.000 0.896 56 G HN 2.783 nan 8.290 nan 0.000 0.574 57 G N -1.375 107.434 108.800 0.016 0.000 2.663 57 G HA2 0.448 4.408 3.960 -0.000 0.000 0.686 57 G HA3 0.448 4.408 3.960 -0.000 0.000 0.686 57 G C -1.436 173.471 174.900 0.012 0.000 1.246 57 G CA 0.580 45.690 45.100 0.017 0.000 0.795 57 G HN 1.609 nan 8.290 nan 0.000 0.627 58 P HA 0.586 nan 4.420 nan 0.000 0.273 58 P C 0.824 178.136 177.300 0.021 0.000 1.250 58 P CA 1.303 64.412 63.100 0.016 0.000 0.793 58 P CB 0.753 32.465 31.700 0.020 0.000 1.011 59 G N 0.052 108.866 108.800 0.023 0.000 2.781 59 G HA2 0.032 3.992 3.960 -0.000 0.000 0.683 59 G HA3 0.032 3.992 3.960 -0.000 0.000 0.683 59 G C -0.685 174.218 174.900 0.005 0.000 1.390 59 G CA -0.618 44.504 45.100 0.037 0.000 0.850 59 G HN 0.555 nan 8.290 nan 0.000 0.557 60 M N -0.514 119.088 119.600 0.003 0.000 2.819 60 M HA 0.782 5.262 4.480 -0.000 0.000 0.300 60 M C 0.285 176.558 176.300 -0.045 0.000 1.237 60 M CA -0.663 54.577 55.300 -0.100 0.000 0.813 60 M CB 1.615 34.047 32.600 -0.281 0.000 1.755 60 M HN 0.597 nan 8.290 nan 0.000 0.484 61 L N 0.437 121.587 121.223 -0.121 0.000 2.303 61 L HA 0.560 4.900 4.340 -0.000 0.000 0.256 61 L C -0.442 176.398 176.870 -0.050 0.000 1.034 61 L CA -1.046 53.792 54.840 -0.003 0.000 0.832 61 L CB 1.907 43.960 42.059 -0.010 0.000 1.403 61 L HN 0.507 nan 8.230 nan 0.000 0.419 62 M N 1.906 121.582 119.600 0.126 0.000 2.239 62 M HA 0.174 4.654 4.480 -0.000 0.000 0.348 62 M C -0.032 176.268 176.300 -0.000 0.000 1.239 62 M CA 0.376 55.757 55.300 0.134 0.000 1.114 62 M CB 0.680 33.366 32.600 0.145 0.000 1.641 62 M HN 0.571 nan 8.290 nan 0.000 0.453 63 M N 3.054 122.640 119.600 -0.023 0.000 2.238 63 M HA 0.037 4.517 4.480 -0.000 0.000 0.350 63 M C 0.687 176.970 176.300 -0.028 0.000 1.321 63 M CA -0.188 55.088 55.300 -0.040 0.000 1.097 63 M CB 0.782 33.363 32.600 -0.032 0.000 1.713 63 M HN 0.566 nan 8.290 nan 0.000 0.455 64 V N 3.674 123.568 119.914 -0.033 0.000 2.237 64 V HA -0.265 3.855 4.120 -0.000 0.000 0.245 64 V C 2.294 178.358 176.094 -0.051 0.000 1.046 64 V CA 2.170 64.445 62.300 -0.042 0.000 1.007 64 V CB -0.873 30.935 31.823 -0.026 0.000 0.638 64 V HN 1.012 nan 8.190 nan 0.000 0.445 65 Q N 0.141 119.931 119.800 -0.017 0.000 2.062 65 Q HA -0.232 4.108 4.340 -0.000 0.000 0.209 65 Q C 0.240 176.232 176.000 -0.014 0.000 0.996 65 Q CA 2.882 58.687 55.803 0.003 0.000 0.859 65 Q CB -1.549 27.232 28.738 0.071 0.000 0.920 65 Q HN 0.471 nan 8.270 nan 0.000 0.415 66 P HA -0.126 nan 4.420 nan 0.000 0.216 66 P C 1.578 178.804 177.300 -0.124 0.000 1.153 66 P CA 0.955 64.053 63.100 -0.004 0.000 0.848 66 P CB -0.256 31.460 31.700 0.026 0.000 0.787 67 L N -0.070 121.084 121.223 -0.115 0.000 2.056 67 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 67 L C 2.469 179.180 176.870 -0.264 0.000 1.078 67 L CA 1.819 56.563 54.840 -0.160 0.000 0.749 67 L CB -1.028 40.974 42.059 -0.096 0.000 0.901 67 L HN -0.249 nan 8.230 nan 0.000 0.433 68 R N -0.607 119.734 120.500 -0.266 0.000 2.081 68 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 68 R C 1.857 177.782 176.300 -0.626 0.000 1.131 68 R CA 1.962 57.814 56.100 -0.415 0.000 0.960 68 R CB -0.309 29.793 30.300 -0.330 0.000 0.856 68 R HN 0.415 nan 8.270 nan 0.000 0.436 69 D N 0.172 120.302 120.400 -0.450 0.000 2.144 69 D HA -0.096 4.544 4.640 -0.000 0.000 0.200 69 D C 1.716 177.535 176.300 -0.803 0.000 0.978 69 D CA 1.428 55.178 54.000 -0.418 0.000 0.833 69 D CB -0.253 40.495 40.800 -0.087 0.000 0.961 69 D HN 0.404 nan 8.370 nan 0.000 0.470 70 A N 0.683 122.840 122.820 -1.106 0.000 1.902 70 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 70 A C 2.352 179.558 177.584 -0.630 0.000 1.181 70 A CA 0.862 52.141 52.037 -1.264 0.000 0.623 70 A CB -0.700 17.863 19.000 -0.728 0.000 0.818 70 A HN 0.184 nan 8.150 nan 0.000 0.443 71 I N -1.144 119.170 120.570 -0.428 0.000 2.179 71 I HA -0.264 3.906 4.170 -0.000 0.000 0.242 71 I C 2.447 178.470 176.117 -0.157 0.000 1.088 71 I CA 1.379 62.532 61.300 -0.245 0.000 1.357 71 I CB -0.524 37.372 38.000 -0.174 0.000 1.051 71 I HN 0.358 nan 8.210 nan 0.000 0.409 72 H N 0.335 119.250 119.070 -0.258 0.000 2.352 72 H HA -0.125 4.431 4.556 -0.000 0.000 0.299 72 H C 2.436 177.615 175.328 -0.249 0.000 1.097 72 H CA 1.787 57.716 56.048 -0.199 0.000 1.311 72 H CB -0.939 28.744 29.762 -0.133 0.000 1.377 72 H HN 0.256 nan 8.280 nan 0.000 0.504 73 T N 0.504 114.932 114.554 -0.210 0.000 2.821 73 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 73 T C 2.304 176.608 174.700 -0.660 0.000 1.046 73 T CA 1.220 63.134 62.100 -0.310 0.000 1.139 73 T CB -0.384 68.356 68.868 -0.213 0.000 0.871 73 T HN 0.469 nan 8.240 nan 0.000 0.454 74 A N 1.878 124.152 122.820 -0.910 0.000 1.902 74 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 74 A C 2.250 179.600 177.584 -0.390 0.000 1.181 74 A CA 1.464 52.866 52.037 -1.058 0.000 0.623 74 A CB -0.413 18.222 19.000 -0.608 0.000 0.818 74 A HN 0.443 nan 8.150 nan 0.000 0.443 75 K N -0.277 119.987 120.400 -0.227 0.000 2.147 75 K HA -0.055 4.265 4.320 -0.000 0.000 0.205 75 K C 2.220 178.737 176.600 -0.140 0.000 1.049 75 K CA 1.055 57.273 56.287 -0.115 0.000 0.936 75 K CB -0.287 32.168 32.500 -0.075 0.000 0.722 75 K HN 0.456 nan 8.250 nan 0.000 0.446 76 A N 1.370 124.092 122.820 -0.163 0.000 1.929 76 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 76 A C 2.324 179.833 177.584 -0.125 0.000 1.176 76 A CA 1.606 53.569 52.037 -0.124 0.000 0.628 76 A CB -0.474 18.471 19.000 -0.092 0.000 0.816 76 A HN 0.309 nan 8.150 nan 0.000 0.444 77 A N -0.394 122.334 122.820 -0.152 0.000 1.968 77 A HA 0.315 4.635 4.320 -0.000 0.000 0.217 77 A C 2.378 179.795 177.584 -0.278 0.000 1.169 77 A CA 1.617 53.605 52.037 -0.082 0.000 0.638 77 A CB -0.683 18.409 19.000 0.153 0.000 0.812 77 A HN 0.887 nan 8.150 nan 0.000 0.446 78 A N -1.207 121.406 122.820 -0.345 0.000 1.929 78 A HA 0.429 4.749 4.320 -0.000 0.000 0.216 78 A C 1.752 179.117 177.584 -0.365 0.000 1.176 78 A CA 1.709 53.392 52.037 -0.589 0.000 0.628 78 A CB -1.005 17.855 19.000 -0.232 0.000 0.816 78 A HN 2.083 nan 8.150 nan 0.000 0.444 79 G N -1.136 107.537 108.800 -0.211 0.000 2.587 79 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.212 79 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.212 79 G C -0.783 174.057 174.900 -0.101 0.000 1.327 79 G CA -0.106 44.906 45.100 -0.146 0.000 0.898 79 G HN 0.468 nan 8.290 nan 0.000 0.551 80 E N 0.355 120.510 120.200 -0.075 0.000 2.343 80 E HA 0.530 4.880 4.350 -0.000 0.000 0.269 80 E C 1.139 177.720 176.600 -0.031 0.000 1.047 80 E CA 1.251 57.623 56.400 -0.046 0.000 0.874 80 E CB 0.903 30.581 29.700 -0.037 0.000 1.033 80 E HN 2.200 nan 8.360 nan 0.000 0.409 81 G N 0.949 109.743 108.800 -0.009 0.000 2.213 81 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.236 81 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.236 81 G C 0.345 175.266 174.900 0.035 0.000 0.991 81 G CA -0.106 45.001 45.100 0.011 0.000 0.629 81 G HN 0.781 nan 8.290 nan 0.000 0.517 82 A N 0.578 123.422 122.820 0.040 0.000 2.409 82 A HA 0.613 4.933 4.320 -0.000 0.000 0.267 82 A C 0.476 178.114 177.584 0.089 0.000 1.127 82 A CA 0.701 52.794 52.037 0.093 0.000 0.795 82 A CB 0.401 19.478 19.000 0.128 0.000 1.061 82 A HN 0.641 nan 8.150 nan 0.000 0.502 83 K N 2.984 123.443 120.400 0.098 0.000 2.258 83 K HA 0.451 4.771 4.320 -0.000 0.000 0.284 83 K C -1.019 175.643 176.600 0.104 0.000 1.051 83 K CA -0.380 55.963 56.287 0.093 0.000 0.923 83 K CB 0.708 33.262 32.500 0.089 0.000 1.046 83 K HN 0.410 nan 8.250 nan 0.000 0.474 84 V N 6.802 126.778 119.914 0.104 0.000 2.364 84 V HA 0.325 4.445 4.120 -0.000 0.000 0.272 84 V C 0.123 176.303 176.094 0.144 0.000 1.036 84 V CA -0.579 61.787 62.300 0.109 0.000 0.880 84 V CB 0.693 32.569 31.823 0.087 0.000 0.991 84 V HN 0.694 nan 8.190 nan 0.000 0.460 85 I N 4.971 125.634 120.570 0.155 0.000 2.441 85 I HA 0.434 4.604 4.170 -0.000 0.000 0.295 85 I C -0.908 175.364 176.117 0.259 0.000 0.994 85 I CA -0.757 60.675 61.300 0.220 0.000 1.144 85 I CB 1.914 40.014 38.000 0.166 0.000 1.314 85 I HN 0.634 nan 8.210 nan 0.000 0.445 86 Y N 6.561 126.945 120.300 0.140 0.000 2.328 86 Y HA 0.422 4.972 4.550 0.000 0.000 0.337 86 Y C -0.836 175.141 175.900 0.129 0.000 0.966 86 Y CA -1.232 56.931 58.100 0.105 0.000 1.136 86 Y CB 1.006 39.512 38.460 0.077 0.000 1.170 86 Y HN 0.305 nan 8.280 nan 0.000 0.470 87 L N 5.913 126.987 121.223 -0.249 0.000 2.361 87 L HA 0.284 4.624 4.340 -0.000 0.000 0.278 87 L C -0.072 176.381 176.870 -0.695 0.000 1.113 87 L CA 0.417 55.085 54.840 -0.287 0.000 0.849 87 L CB 0.487 42.482 42.059 -0.107 0.000 1.155 87 L HN 0.757 nan 8.230 nan 0.000 0.452 88 S N 5.442 120.878 115.700 -0.441 0.000 2.542 88 S HA 0.524 4.994 4.470 -0.000 0.000 0.276 88 S C -2.244 172.242 174.600 -0.190 0.000 1.148 88 S CA -0.778 57.182 58.200 -0.401 0.000 0.886 88 S CB 2.273 65.186 63.200 -0.479 0.000 1.109 88 S HN 0.416 nan 8.310 nan 0.000 0.458 89 P HA 0.015 nan 4.420 nan 0.000 0.234 89 P C 0.477 177.719 177.300 -0.097 0.000 1.167 89 P CA 0.804 63.828 63.100 -0.127 0.000 0.763 89 P CB 0.133 31.770 31.700 -0.105 0.000 0.835 90 Q N -0.203 119.553 119.800 -0.073 0.000 2.360 90 Q HA 0.228 4.568 4.340 -0.000 0.000 0.202 90 Q C 1.312 177.268 176.000 -0.073 0.000 0.915 90 Q CA 0.125 55.898 55.803 -0.050 0.000 0.943 90 Q CB -0.208 28.527 28.738 -0.004 0.000 1.064 90 Q HN 0.208 nan 8.270 nan 0.000 0.511 91 G N 0.020 108.759 108.800 -0.102 0.000 2.543 91 G HA2 0.243 4.203 3.960 -0.000 0.000 0.290 91 G HA3 0.243 4.203 3.960 -0.000 0.000 0.290 91 G C -0.811 173.959 174.900 -0.216 0.000 1.310 91 G CA -0.807 44.202 45.100 -0.151 0.000 1.025 91 G HN 0.196 nan 8.290 nan 0.000 0.502 92 R N 0.111 120.371 120.500 -0.401 0.000 2.484 92 R HA 0.111 4.451 4.340 -0.000 0.000 0.293 92 R C 0.252 176.387 176.300 -0.275 0.000 1.023 92 R CA -0.206 55.611 56.100 -0.471 0.000 1.037 92 R CB 0.254 29.988 30.300 -0.942 0.000 0.951 92 R HN 0.402 nan 8.270 nan 0.000 0.418 93 K N 4.744 125.057 120.400 -0.146 0.000 2.412 93 K HA 0.013 4.333 4.320 -0.000 0.000 0.284 93 K C -0.350 176.298 176.600 0.081 0.000 1.046 93 K CA -0.418 55.848 56.287 -0.035 0.000 0.999 93 K CB 0.454 32.927 32.500 -0.045 0.000 0.941 93 K HN 0.464 nan 8.250 nan 0.000 0.474 94 L N 5.141 126.477 121.223 0.187 0.000 2.453 94 L HA 0.145 4.485 4.340 -0.000 0.000 0.272 94 L C -0.734 176.209 176.870 0.123 0.000 1.182 94 L CA 0.918 55.918 54.840 0.266 0.000 0.858 94 L CB 0.433 42.605 42.059 0.189 0.000 1.120 94 L HN 0.930 nan 8.230 nan 0.000 0.474 95 D N 1.408 121.879 120.400 0.118 0.000 2.615 95 D HA 0.173 4.813 4.640 -0.000 0.000 0.267 95 D C 0.192 176.501 176.300 0.015 0.000 1.236 95 D CA -0.612 53.410 54.000 0.037 0.000 0.839 95 D CB 0.744 41.583 40.800 0.065 0.000 1.380 95 D HN 0.331 nan 8.370 nan 0.000 0.433 96 Q N 0.432 120.212 119.800 -0.034 0.000 2.152 96 Q HA -0.004 4.336 4.340 -0.000 0.000 0.206 96 Q C 1.986 177.992 176.000 0.010 0.000 0.985 96 Q CA 2.658 58.460 55.803 -0.001 0.000 0.863 96 Q CB -0.913 27.852 28.738 0.044 0.000 0.904 96 Q HN 0.734 nan 8.270 nan 0.000 0.422 97 G N -1.059 107.768 108.800 0.044 0.000 2.418 97 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 97 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 97 G C 1.379 176.293 174.900 0.025 0.000 1.158 97 G CA 0.686 45.804 45.100 0.031 0.000 0.771 97 G HN 0.544 nan 8.290 nan 0.000 0.545 98 G N 0.280 109.139 108.800 0.098 0.000 2.408 98 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.217 98 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.217 98 G C 1.766 176.620 174.900 -0.076 0.000 1.150 98 G CA 1.092 46.309 45.100 0.195 0.000 0.776 98 G HN 0.316 nan 8.290 nan 0.000 0.542 99 V N 1.828 121.671 119.914 -0.118 0.000 2.295 99 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 99 V C 3.386 179.272 176.094 -0.347 0.000 1.049 99 V CA 2.546 64.723 62.300 -0.206 0.000 1.024 99 V CB -1.074 30.701 31.823 -0.079 0.000 0.648 99 V HN 0.659 nan 8.190 nan 0.000 0.447 100 T N -1.997 112.281 114.554 -0.461 0.000 2.833 100 T HA -0.251 4.099 4.350 -0.000 0.000 0.269 100 T C 1.730 176.229 174.700 -0.334 0.000 1.054 100 T CA 1.777 63.481 62.100 -0.660 0.000 1.135 100 T CB -0.314 68.215 68.868 -0.565 0.000 0.869 100 T HN 0.606 nan 8.240 nan 0.000 0.466 101 E N 0.827 120.913 120.200 -0.189 0.000 2.047 101 E HA -0.044 4.306 4.350 -0.000 0.000 0.191 101 E C 2.196 178.731 176.600 -0.108 0.000 0.987 101 E CA 0.900 57.249 56.400 -0.086 0.000 0.799 101 E CB -0.242 29.476 29.700 0.031 0.000 0.752 101 E HN 0.546 nan 8.360 nan 0.000 0.449 102 L N 0.367 121.474 121.223 -0.193 0.000 2.131 102 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 102 L C 2.497 179.274 176.870 -0.155 0.000 1.092 102 L CA 0.828 55.531 54.840 -0.228 0.000 0.759 102 L CB -0.333 41.467 42.059 -0.432 0.000 0.903 102 L HN 0.186 nan 8.230 nan 0.000 0.435 103 A N -0.624 122.092 122.820 -0.173 0.000 2.172 103 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 103 A C 2.106 179.654 177.584 -0.060 0.000 1.154 103 A CA 1.036 53.008 52.037 -0.108 0.000 0.701 103 A CB -0.328 18.571 19.000 -0.168 0.000 0.789 103 A HN 0.508 nan 8.150 nan 0.000 0.465 104 Q N 0.208 119.968 119.800 -0.067 0.000 2.435 104 Q HA 0.026 4.366 4.340 -0.000 0.000 0.207 104 Q C -0.249 175.754 176.000 0.005 0.000 0.956 104 Q CA -0.000 55.787 55.803 -0.026 0.000 0.917 104 Q CB 0.045 28.767 28.738 -0.027 0.000 0.997 104 Q HN 0.583 nan 8.270 nan 0.000 0.497 105 N N 0.969 119.671 118.700 0.004 0.000 2.499 105 N HA 0.022 4.762 4.740 -0.000 0.000 0.281 105 N C 0.520 176.067 175.510 0.063 0.000 1.098 105 N CA 0.071 53.142 53.050 0.034 0.000 0.979 105 N CB 1.284 39.787 38.487 0.027 0.000 1.121 105 N HN 0.125 nan 8.380 nan 0.000 0.466 106 Q N 1.160 121.011 119.800 0.086 0.000 2.354 106 Q HA 0.133 4.473 4.340 -0.000 0.000 0.203 106 Q C -0.248 175.859 176.000 0.179 0.000 0.933 106 Q CA 1.017 56.893 55.803 0.121 0.000 0.901 106 Q CB 0.521 29.323 28.738 0.106 0.000 1.007 106 Q HN 0.484 nan 8.270 nan 0.000 0.495 107 K N 0.382 120.890 120.400 0.180 0.000 2.482 107 K HA 0.634 4.954 4.320 -0.000 0.000 0.251 107 K C -0.992 175.753 176.600 0.241 0.000 0.936 107 K CA -0.311 56.159 56.287 0.305 0.000 0.791 107 K CB 2.316 34.970 32.500 0.258 0.000 1.213 107 K HN -0.117 nan 8.250 nan 0.000 0.428 108 L N 3.652 125.032 121.223 0.262 0.000 2.445 108 L HA 0.585 4.925 4.340 -0.000 0.000 0.262 108 L C -1.015 175.924 176.870 0.116 0.000 0.974 108 L CA -0.927 53.993 54.840 0.134 0.000 0.822 108 L CB 2.196 44.272 42.059 0.027 0.000 1.339 108 L HN 0.531 nan 8.230 nan 0.000 0.409 109 I N 3.670 124.308 120.570 0.113 0.000 2.410 109 I HA 0.391 4.561 4.170 -0.000 0.000 0.286 109 I C -0.801 175.351 176.117 0.059 0.000 1.009 109 I CA -0.434 60.920 61.300 0.091 0.000 1.111 109 I CB 1.826 39.910 38.000 0.139 0.000 1.262 109 I HN 0.320 nan 8.210 nan 0.000 0.443 110 L N 7.068 128.304 121.223 0.022 0.000 2.287 110 L HA 0.500 4.840 4.340 -0.000 0.000 0.287 110 L C -0.447 176.477 176.870 0.090 0.000 1.022 110 L CA -0.920 53.953 54.840 0.054 0.000 0.814 110 L CB 1.640 43.716 42.059 0.028 0.000 1.217 110 L HN 0.257 nan 8.230 nan 0.000 0.420 111 V N 2.377 122.385 119.914 0.157 0.000 2.364 111 V HA 0.193 4.313 4.120 -0.000 0.000 0.272 111 V C -0.009 176.249 176.094 0.274 0.000 1.036 111 V CA -0.417 62.000 62.300 0.195 0.000 0.880 111 V CB 1.186 33.132 31.823 0.205 0.000 0.991 111 V HN 0.830 nan 8.190 nan 0.000 0.460 112 C N 5.101 124.530 119.300 0.215 0.000 2.255 112 C HA 0.728 5.188 4.460 -0.000 0.000 0.326 112 C C 1.152 176.272 174.990 0.216 0.000 1.258 112 C CA -0.783 58.365 59.018 0.217 0.000 1.676 112 C CB -0.091 27.791 27.740 0.235 0.000 2.314 112 C HN 1.013 nan 8.230 nan 0.000 0.509 113 G N 3.061 112.024 108.800 0.272 0.000 2.502 113 G HA2 0.717 4.677 3.960 -0.000 0.000 0.305 113 G HA3 0.717 4.677 3.960 -0.000 0.000 0.305 113 G C -0.387 174.578 174.900 0.108 0.000 1.190 113 G CA -0.269 44.977 45.100 0.243 0.000 0.933 113 G HN 0.651 nan 8.290 nan 0.000 0.503 114 R N -1.254 119.261 120.500 0.026 0.000 2.947 114 R HA 0.479 4.819 4.340 -0.000 0.000 0.253 114 R C -0.230 175.985 176.300 -0.141 0.000 1.208 114 R CA -0.631 55.346 56.100 -0.204 0.000 1.012 114 R CB 0.590 30.562 30.300 -0.547 0.000 1.267 114 R HN 0.716 nan 8.270 nan 0.000 0.473 115 Y N -0.138 120.221 120.300 0.099 0.000 2.896 115 Y HA -0.372 4.178 4.550 0.000 0.000 0.466 115 Y C 1.430 177.372 175.900 0.069 0.000 1.196 115 Y CA 0.991 59.135 58.100 0.072 0.000 2.514 115 Y CB -0.973 37.520 38.460 0.055 0.000 1.231 115 Y HN 0.500 nan 8.280 nan 0.000 0.632 116 E N 2.401 122.762 120.200 0.268 0.000 2.489 116 E HA 0.353 4.703 4.350 -0.000 0.000 0.193 116 E C 0.974 177.671 176.600 0.162 0.000 1.057 116 E CA 1.028 57.525 56.400 0.162 0.000 0.866 116 E CB 0.387 30.157 29.700 0.117 0.000 0.916 116 E HN 0.763 nan 8.360 nan 0.000 0.500 117 G N 1.174 110.097 108.800 0.206 0.000 2.265 117 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.246 117 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.246 117 G C -0.818 174.183 174.900 0.168 0.000 1.299 117 G CA -0.399 44.835 45.100 0.225 0.000 1.117 117 G HN 0.180 nan 8.290 nan 0.000 0.485 118 I N -2.371 118.251 120.570 0.086 0.000 3.145 118 I HA 0.693 4.863 4.170 -0.000 0.000 0.313 118 I C -0.570 175.518 176.117 -0.048 0.000 1.122 118 I CA -1.045 60.234 61.300 -0.035 0.000 0.987 118 I CB 2.295 40.168 38.000 -0.212 0.000 1.236 118 I HN 0.561 nan 8.210 nan 0.000 0.453 119 D N 2.518 122.887 120.400 -0.051 0.000 2.493 119 D HA -0.078 4.562 4.640 -0.000 0.000 0.240 119 D C 0.777 177.051 176.300 -0.044 0.000 1.142 119 D CA 0.531 54.517 54.000 -0.024 0.000 0.872 119 D CB 1.398 42.189 40.800 -0.014 0.000 1.173 119 D HN 0.762 nan 8.370 nan 0.000 0.467 120 E N 3.716 123.910 120.200 -0.009 0.000 2.160 120 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 120 E C 1.794 178.384 176.600 -0.018 0.000 0.991 120 E CA 1.390 57.785 56.400 -0.009 0.000 0.810 120 E CB 0.164 29.873 29.700 0.014 0.000 0.742 120 E HN 0.473 nan 8.360 nan 0.000 0.466 121 R N -0.491 120.003 120.500 -0.011 0.000 2.148 121 R HA -0.000 4.340 4.340 -0.000 0.000 0.227 121 R C 2.344 178.629 176.300 -0.024 0.000 1.103 121 R CA 1.011 57.105 56.100 -0.010 0.000 0.983 121 R CB -0.205 30.096 30.300 0.001 0.000 0.874 121 R HN 0.251 nan 8.270 nan 0.000 0.451 122 L N 0.246 121.438 121.223 -0.050 0.000 2.109 122 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 122 L C 2.194 179.015 176.870 -0.081 0.000 1.086 122 L CA 1.068 55.864 54.840 -0.073 0.000 0.760 122 L CB -0.234 41.754 42.059 -0.118 0.000 0.910 122 L HN 0.187 nan 8.230 nan 0.000 0.437 123 I N -0.523 119.989 120.570 -0.097 0.000 2.226 123 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 123 I C 2.508 178.616 176.117 -0.015 0.000 1.100 123 I CA 1.359 62.616 61.300 -0.070 0.000 1.374 123 I CB -0.231 37.740 38.000 -0.048 0.000 1.057 123 I HN 0.348 nan 8.210 nan 0.000 0.413 124 Q N -0.074 119.719 119.800 -0.011 0.000 2.119 124 Q HA -0.160 4.180 4.340 -0.000 0.000 0.201 124 Q C 2.138 178.141 176.000 0.005 0.000 0.972 124 Q CA 2.077 57.881 55.803 0.002 0.000 0.847 124 Q CB -0.146 28.592 28.738 0.001 0.000 0.903 124 Q HN 0.623 nan 8.270 nan 0.000 0.433 125 T N -2.603 111.952 114.554 0.003 0.000 3.037 125 T HA 0.103 4.453 4.350 -0.000 0.000 0.251 125 T C 1.349 176.064 174.700 0.025 0.000 1.079 125 T CA 0.235 62.343 62.100 0.014 0.000 1.067 125 T CB 0.352 69.231 68.868 0.019 0.000 0.948 125 T HN 0.043 nan 8.240 nan 0.000 0.496 126 E N 0.343 120.553 120.200 0.017 0.000 2.474 126 E HA 0.300 4.650 4.350 -0.000 0.000 0.215 126 E C 0.126 176.744 176.600 0.031 0.000 0.867 126 E CA -0.070 56.348 56.400 0.030 0.000 1.135 126 E CB 0.858 30.567 29.700 0.015 0.000 1.147 126 E HN 0.426 nan 8.360 nan 0.000 0.534 127 I N 2.679 123.265 120.570 0.028 0.000 2.353 127 I HA 0.123 4.293 4.170 -0.000 0.000 0.293 127 I C 1.003 177.164 176.117 0.073 0.000 0.992 127 I CA -0.080 61.258 61.300 0.063 0.000 1.268 127 I CB 1.182 39.227 38.000 0.076 0.000 1.387 127 I HN -0.157 nan 8.210 nan 0.000 0.478 128 D N 4.001 124.458 120.400 0.096 0.000 2.197 128 D HA 0.055 4.695 4.640 -0.000 0.000 0.212 128 D C 0.176 176.542 176.300 0.110 0.000 0.963 128 D CA 1.113 55.168 54.000 0.093 0.000 0.864 128 D CB 0.754 41.613 40.800 0.100 0.000 1.009 128 D HN 0.592 nan 8.370 nan 0.000 0.479 129 E N 0.165 120.465 120.200 0.166 0.000 2.331 129 E HA 0.335 4.685 4.350 -0.000 0.000 0.275 129 E C -1.016 175.718 176.600 0.224 0.000 0.895 129 E CA -0.483 56.020 56.400 0.172 0.000 0.753 129 E CB 2.605 32.491 29.700 0.310 0.000 1.216 129 E HN -0.091 nan 8.360 nan 0.000 0.434 130 E N 1.580 121.819 120.200 0.065 0.000 2.151 130 E HA 0.344 4.694 4.350 -0.000 0.000 0.275 130 E C -1.306 175.233 176.600 -0.102 0.000 0.936 130 E CA -0.498 55.946 56.400 0.073 0.000 0.777 130 E CB 1.274 30.999 29.700 0.041 0.000 1.108 130 E HN 0.269 nan 8.360 nan 0.000 0.401 131 W N 1.248 122.515 121.300 -0.055 0.000 2.819 131 W HA 0.346 5.006 4.660 -0.000 0.000 0.337 131 W C -0.107 176.342 176.519 -0.116 0.000 1.077 131 W CA -0.534 56.770 57.345 -0.068 0.000 1.226 131 W CB 2.148 31.581 29.460 -0.044 0.000 1.419 131 W HN 0.264 nan 8.180 nan 0.000 0.502 132 S N 3.057 118.818 115.700 0.101 0.000 2.532 132 S HA 0.470 4.940 4.470 -0.000 0.000 0.301 132 S C 0.461 175.062 174.600 0.000 0.000 1.083 132 S CA -0.753 57.433 58.200 -0.024 0.000 1.025 132 S CB 0.652 63.784 63.200 -0.113 0.000 1.056 132 S HN 0.538 nan 8.310 nan 0.000 0.494 133 I N 1.415 121.940 120.570 -0.076 0.000 3.793 133 I HA 0.596 4.766 4.170 -0.000 0.000 0.315 133 I C 0.764 176.791 176.117 -0.149 0.000 1.275 133 I CA -0.178 61.097 61.300 -0.040 0.000 1.214 133 I CB -0.276 37.742 38.000 0.029 0.000 1.018 133 I HN 0.655 nan 8.210 nan 0.000 0.439 134 G N 0.542 109.089 108.800 -0.422 0.000 2.325 134 G HA2 0.064 4.024 3.960 -0.000 0.000 0.297 134 G HA3 0.064 4.024 3.960 -0.000 0.000 0.297 134 G C -1.765 172.663 174.900 -0.786 0.000 1.448 134 G CA -0.662 44.065 45.100 -0.621 0.000 0.838 134 G HN 0.006 nan 8.290 nan 0.000 0.579 135 D N 1.184 121.335 120.400 -0.414 0.000 2.801 135 D HA 0.408 5.048 4.640 -0.000 0.000 0.232 135 D C -0.470 175.776 176.300 -0.090 0.000 1.128 135 D CA 0.768 54.639 54.000 -0.215 0.000 1.003 135 D CB -0.457 40.309 40.800 -0.057 0.000 1.110 135 D HN 0.428 nan 8.370 nan 0.000 0.477 136 Y N -3.036 117.259 120.300 -0.008 0.000 2.609 136 Y HA 0.557 5.107 4.550 -0.000 0.000 0.336 136 Y C -0.977 174.917 175.900 -0.011 0.000 1.129 136 Y CA -1.545 56.550 58.100 -0.009 0.000 1.040 136 Y CB 0.701 39.154 38.460 -0.011 0.000 1.310 136 Y HN -0.250 nan 8.280 nan 0.000 0.460 137 V N 3.620 123.650 119.914 0.193 0.000 2.398 137 V HA 0.508 4.628 4.120 -0.000 0.000 0.286 137 V C -0.110 176.060 176.094 0.126 0.000 1.026 137 V CA -0.657 61.709 62.300 0.110 0.000 0.868 137 V CB 1.165 33.026 31.823 0.062 0.000 0.982 137 V HN 0.712 nan 8.190 nan 0.000 0.443 138 L N 3.159 124.441 121.223 0.100 0.000 2.304 138 L HA 0.471 4.811 4.340 -0.000 0.000 0.268 138 L C 1.676 178.566 176.870 0.034 0.000 1.010 138 L CA -0.505 54.377 54.840 0.070 0.000 0.813 138 L CB 2.016 44.121 42.059 0.078 0.000 1.315 138 L HN 0.781 nan 8.230 nan 0.000 0.445 139 T N -2.900 111.661 114.554 0.011 0.000 3.055 139 T HA 0.174 4.524 4.350 -0.000 0.000 0.265 139 T C 0.597 175.296 174.700 -0.001 0.000 1.111 139 T CA 0.507 62.607 62.100 -0.000 0.000 1.118 139 T CB -0.010 68.843 68.868 -0.025 0.000 0.909 139 T HN 0.738 nan 8.240 nan 0.000 0.501 140 G N -1.151 107.653 108.800 0.007 0.000 2.660 140 G HA2 0.511 4.471 3.960 -0.000 0.000 0.290 140 G HA3 0.511 4.471 3.960 -0.000 0.000 0.290 140 G C 0.366 175.286 174.900 0.033 0.000 1.432 140 G CA -0.309 44.807 45.100 0.027 0.000 0.807 140 G HN 0.140 nan 8.290 nan 0.000 0.485 141 G N -0.855 107.981 108.800 0.060 0.000 2.920 141 G HA2 0.201 4.161 3.960 -0.000 0.000 0.208 141 G HA3 0.201 4.161 3.960 -0.000 0.000 0.208 141 G C 0.996 175.946 174.900 0.084 0.000 1.159 141 G CA 0.761 45.892 45.100 0.053 0.000 0.784 141 G HN 0.548 nan 8.290 nan 0.000 0.535 142 E N 0.498 120.745 120.200 0.079 0.000 2.031 142 E HA -0.034 4.316 4.350 -0.000 0.000 0.193 142 E C 2.457 178.975 176.600 -0.137 0.000 0.994 142 E CA 0.577 56.979 56.400 0.003 0.000 0.800 142 E CB -0.243 29.405 29.700 -0.087 0.000 0.752 142 E HN 0.371 nan 8.360 nan 0.000 0.447 143 L N 0.315 121.473 121.223 -0.108 0.000 2.046 143 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 143 L C -0.696 176.152 176.870 -0.037 0.000 1.077 143 L CA 1.221 56.001 54.840 -0.100 0.000 0.747 143 L CB -1.206 40.812 42.059 -0.068 0.000 0.896 143 L HN 0.165 nan 8.230 nan 0.000 0.432 144 P HA -0.162 nan 4.420 nan 0.000 0.217 144 P C 1.436 178.753 177.300 0.027 0.000 1.150 144 P CA 1.710 64.823 63.100 0.020 0.000 0.832 144 P CB 0.018 31.724 31.700 0.010 0.000 0.787 145 A N -0.985 121.873 122.820 0.062 0.000 1.898 145 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 145 A C 2.184 179.842 177.584 0.124 0.000 1.181 145 A CA 1.708 53.820 52.037 0.125 0.000 0.620 145 A CB -1.420 17.747 19.000 0.280 0.000 0.819 145 A HN 0.092 nan 8.150 nan 0.000 0.442 146 M N -0.870 118.771 119.600 0.068 0.000 2.229 146 M HA -0.117 4.363 4.480 -0.000 0.000 0.264 146 M C 2.172 178.478 176.300 0.010 0.000 1.063 146 M CA 1.772 57.089 55.300 0.029 0.000 1.114 146 M CB -0.625 31.899 32.600 -0.126 0.000 1.387 146 M HN 0.432 nan 8.290 nan 0.000 0.420 147 T N 1.326 115.877 114.554 -0.004 0.000 2.746 147 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 147 T C 1.753 176.447 174.700 -0.009 0.000 1.039 147 T CA 1.092 63.189 62.100 -0.005 0.000 1.142 147 T CB -0.260 68.612 68.868 0.007 0.000 0.866 147 T HN 0.374 nan 8.240 nan 0.000 0.444 148 L N 0.384 121.598 121.223 -0.015 0.000 2.027 148 L HA -0.023 4.317 4.340 -0.000 0.000 0.206 148 L C 2.265 179.109 176.870 -0.043 0.000 1.074 148 L CA 1.392 56.197 54.840 -0.057 0.000 0.745 148 L CB -0.288 41.715 42.059 -0.094 0.000 0.898 148 L HN 0.261 nan 8.230 nan 0.000 0.433 149 I N -0.110 120.455 120.570 -0.007 0.000 2.179 149 I HA -0.335 3.835 4.170 -0.000 0.000 0.242 149 I C 2.369 178.493 176.117 0.012 0.000 1.088 149 I CA 1.738 63.041 61.300 0.005 0.000 1.357 149 I CB -0.633 37.392 38.000 0.041 0.000 1.051 149 I HN 0.444 nan 8.210 nan 0.000 0.409 150 D N 1.273 121.681 120.400 0.014 0.000 2.104 150 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 150 D C 2.191 178.500 176.300 0.014 0.000 0.994 150 D CA 1.767 55.773 54.000 0.010 0.000 0.830 150 D CB 0.199 40.999 40.800 0.000 0.000 0.959 150 D HN 0.330 nan 8.370 nan 0.000 0.452 151 A N 0.874 123.703 122.820 0.015 0.000 1.883 151 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 151 A C 2.635 180.299 177.584 0.133 0.000 1.186 151 A CA 2.745 54.809 52.037 0.046 0.000 0.624 151 A CB -1.102 17.908 19.000 0.018 0.000 0.822 151 A HN 0.312 nan 8.150 nan 0.000 0.444 152 V N -2.398 117.569 119.914 0.088 0.000 2.427 152 V HA -0.010 4.110 4.120 -0.000 0.000 0.248 152 V C 2.544 178.737 176.094 0.165 0.000 1.051 152 V CA 1.723 64.103 62.300 0.133 0.000 1.048 152 V CB -1.570 30.257 31.823 0.006 0.000 0.666 152 V HN 0.547 nan 8.190 nan 0.000 0.456 153 A N 0.855 123.724 122.820 0.082 0.000 1.986 153 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 153 A C 2.375 179.981 177.584 0.036 0.000 1.171 153 A CA 2.080 54.151 52.037 0.057 0.000 0.640 153 A CB -0.679 18.338 19.000 0.027 0.000 0.811 153 A HN 0.623 nan 8.150 nan 0.000 0.451 154 R N -1.958 118.542 120.500 0.000 0.000 2.193 154 R HA -0.078 4.262 4.340 -0.000 0.000 0.229 154 R C 0.964 177.107 176.300 -0.263 0.000 1.110 154 R CA 1.300 57.311 56.100 -0.148 0.000 0.988 154 R CB -0.326 29.829 30.300 -0.242 0.000 0.871 154 R HN 0.595 nan 8.270 nan 0.000 0.458 155 F N 0.369 120.308 119.950 -0.018 0.000 2.765 155 F HA 0.194 4.721 4.527 -0.000 0.000 0.302 155 F C 0.795 176.576 175.800 -0.033 0.000 1.111 155 F CA -0.077 57.910 58.000 -0.021 0.000 1.359 155 F CB 0.288 39.274 39.000 -0.023 0.000 1.097 155 F HN -0.163 nan 8.300 nan 0.000 0.577 156 I N 2.455 123.081 120.570 0.094 0.000 2.396 156 I HA 0.147 4.317 4.170 -0.000 0.000 0.289 156 I C -2.113 173.995 176.117 -0.014 0.000 1.056 156 I CA -1.993 59.327 61.300 0.033 0.000 1.365 156 I CB 0.417 38.455 38.000 0.064 0.000 1.407 156 I HN -0.272 nan 8.210 nan 0.000 0.509 157 P HA 0.004 nan 4.420 nan 0.000 0.261 157 P C 0.846 178.147 177.300 0.001 0.000 1.183 157 P CA 0.825 63.886 63.100 -0.064 0.000 0.761 157 P CB 0.574 32.190 31.700 -0.140 0.000 0.785 158 G N 1.461 110.273 108.800 0.020 0.000 2.279 158 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.223 158 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.223 158 G C 1.065 175.997 174.900 0.053 0.000 1.015 158 G CA 0.177 45.309 45.100 0.054 0.000 0.621 158 G HN 0.384 nan 8.290 nan 0.000 0.506 159 V N 0.745 120.680 119.914 0.035 0.000 2.295 159 V HA 0.092 4.212 4.120 -0.000 0.000 0.246 159 V C 1.915 178.007 176.094 -0.003 0.000 1.049 159 V CA 1.992 64.304 62.300 0.019 0.000 1.024 159 V CB -0.425 31.401 31.823 0.005 0.000 0.648 159 V HN 0.369 nan 8.190 nan 0.000 0.447 171 F N -0.928 119.055 119.950 0.054 0.000 2.945 171 F HA -0.321 4.206 4.527 0.000 0.000 0.334 171 F C 1.896 177.740 175.800 0.073 0.000 0.683 171 F CA 0.806 58.843 58.000 0.062 0.000 1.044 171 F CB -1.917 37.127 39.000 0.072 0.000 1.478 171 F HN 0.754 nan 8.300 nan 0.000 0.324 172 A N -0.371 122.578 122.820 0.216 0.000 1.940 172 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 172 A C 1.820 179.475 177.584 0.119 0.000 1.176 172 A CA 2.214 54.349 52.037 0.164 0.000 0.631 172 A CB -0.290 18.782 19.000 0.120 0.000 0.814 172 A HN 0.460 nan 8.150 nan 0.000 0.446 173 D N -1.873 118.573 120.400 0.077 0.000 2.462 173 D HA 0.327 4.967 4.640 -0.000 0.000 0.221 173 D C 1.034 177.348 176.300 0.023 0.000 1.173 173 D CA 0.752 54.779 54.000 0.044 0.000 0.831 173 D CB 0.168 40.980 40.800 0.020 0.000 1.001 173 D HN 0.557 nan 8.370 nan 0.000 0.499 174 G N 1.251 110.077 108.800 0.044 0.000 2.160 174 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.251 174 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.251 174 G C 0.142 174.952 174.900 -0.150 0.000 1.008 174 G CA 0.205 45.311 45.100 0.010 0.000 0.724 174 G HN 0.331 nan 8.290 nan 0.000 0.514 175 L N -0.619 120.475 121.223 -0.216 0.000 2.323 175 L HA 0.663 5.003 4.340 -0.000 0.000 0.265 175 L C 1.022 177.628 176.870 -0.440 0.000 1.012 175 L CA -1.401 53.271 54.840 -0.279 0.000 0.820 175 L CB 1.574 43.547 42.059 -0.143 0.000 1.334 175 L HN -0.032 nan 8.230 nan 0.000 0.427 176 L N 0.537 121.529 121.223 -0.386 0.000 2.464 176 L HA 0.159 4.499 4.340 -0.000 0.000 0.264 176 L C 0.098 176.873 176.870 -0.158 0.000 1.199 176 L CA -0.154 54.494 54.840 -0.321 0.000 0.818 176 L CB 0.403 42.341 42.059 -0.200 0.000 1.102 176 L HN 0.564 nan 8.230 nan 0.000 0.473 177 D N 0.082 120.446 120.400 -0.060 0.000 2.358 177 D HA 0.172 4.812 4.640 -0.000 0.000 0.244 177 D C -0.389 175.847 176.300 -0.106 0.000 1.163 177 D CA -0.512 53.478 54.000 -0.016 0.000 0.945 177 D CB 1.106 41.980 40.800 0.123 0.000 1.152 177 D HN 0.599 nan 8.370 nan 0.000 0.451 178 C N 0.510 119.707 119.300 -0.173 0.000 2.422 178 C HA 0.716 5.176 4.460 -0.000 0.000 0.364 178 C C -2.271 172.456 174.990 -0.438 0.000 1.251 178 C CA -1.645 57.208 59.018 -0.274 0.000 2.441 178 C CB 0.291 27.885 27.740 -0.243 0.000 2.393 178 C HN 0.416 nan 8.230 nan 0.000 0.606 179 P HA 0.328 nan 4.420 nan 0.000 0.270 179 P C -0.900 176.121 177.300 -0.465 0.000 1.223 179 P CA 0.492 63.407 63.100 -0.308 0.000 0.785 179 P CB 0.222 31.884 31.700 -0.064 0.000 0.923 180 H N -0.362 118.555 119.070 -0.256 0.000 2.679 180 H HA 0.628 5.184 4.556 -0.000 0.000 0.367 180 H C -0.907 174.126 175.328 -0.491 0.000 1.162 180 H CA -0.233 55.706 56.048 -0.182 0.000 1.181 180 H CB 1.235 30.951 29.762 -0.076 0.000 1.693 180 H HN 0.367 nan 8.280 nan 0.000 0.538 181 Y N -0.381 120.011 120.300 0.154 0.000 2.534 181 Y HA 0.514 5.064 4.550 0.000 0.000 0.345 181 Y C 0.179 176.102 175.900 0.038 0.000 1.031 181 Y CA -0.702 57.438 58.100 0.066 0.000 1.022 181 Y CB 2.704 41.168 38.460 0.007 0.000 1.292 181 Y HN 0.681 nan 8.280 nan 0.000 0.459 182 T N 0.530 115.189 114.554 0.174 0.000 2.696 182 T HA 0.506 4.856 4.350 -0.000 0.000 0.291 182 T C -0.838 173.906 174.700 0.073 0.000 1.095 182 T CA -0.947 61.209 62.100 0.093 0.000 1.026 182 T CB 1.039 69.939 68.868 0.054 0.000 1.390 182 T HN 0.633 nan 8.240 nan 0.000 0.513 183 R N 1.773 122.297 120.500 0.040 0.000 2.697 183 R HA 0.267 4.607 4.340 -0.000 0.000 0.265 183 R C -1.791 174.528 176.300 0.031 0.000 1.009 183 R CA -0.767 55.349 56.100 0.027 0.000 1.099 183 R CB -0.073 30.235 30.300 0.014 0.000 0.965 183 R HN 0.489 nan 8.270 nan 0.000 0.428 184 P HA 0.124 nan 4.420 nan 0.000 0.280 184 P C -0.375 176.931 177.300 0.009 0.000 1.272 184 P CA -0.496 62.612 63.100 0.013 0.000 0.819 184 P CB 0.803 32.508 31.700 0.008 0.000 1.122 185 E N -0.831 119.363 120.200 -0.010 0.000 2.118 185 E HA -0.036 4.314 4.350 -0.000 0.000 0.195 185 E C 0.076 176.658 176.600 -0.030 0.000 0.992 185 E CA 1.041 57.423 56.400 -0.031 0.000 0.804 185 E CB 0.002 29.678 29.700 -0.040 0.000 0.741 185 E HN 0.169 nan 8.360 nan 0.000 0.458 186 V N 1.641 121.547 119.914 -0.014 0.000 2.531 186 V HA 0.289 4.409 4.120 -0.000 0.000 0.301 186 V C -0.930 175.169 176.094 0.008 0.000 1.034 186 V CA -0.810 61.485 62.300 -0.008 0.000 0.865 186 V CB 1.875 33.691 31.823 -0.013 0.000 0.995 186 V HN 0.029 nan 8.190 nan 0.000 0.424 187 L N 4.014 125.249 121.223 0.020 0.000 2.372 187 L HA 0.595 4.935 4.340 -0.000 0.000 0.273 187 L C 0.409 177.293 176.870 0.024 0.000 0.989 187 L CA 0.316 55.173 54.840 0.027 0.000 0.841 187 L CB 0.898 42.984 42.059 0.045 0.000 1.225 187 L HN 0.811 nan 8.230 nan 0.000 0.414 188 E N 4.175 124.385 120.200 0.016 0.000 2.297 188 E HA -0.272 4.078 4.350 -0.000 0.000 0.228 188 E C 1.046 177.653 176.600 0.013 0.000 1.213 188 E CA 0.743 57.151 56.400 0.013 0.000 0.712 188 E CB -1.263 28.447 29.700 0.016 0.000 1.202 188 E HN 1.251 nan 8.360 nan 0.000 0.376 189 G N -0.516 108.289 108.800 0.009 0.000 2.212 189 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.266 189 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.266 189 G C 0.320 175.224 174.900 0.007 0.000 0.978 189 G CA 0.583 45.687 45.100 0.006 0.000 0.632 189 G HN 0.302 nan 8.290 nan 0.000 0.537 190 L N 2.169 123.401 121.223 0.015 0.000 2.276 190 L HA 0.560 4.900 4.340 -0.000 0.000 0.286 190 L C 1.165 178.038 176.870 0.004 0.000 1.061 190 L CA -0.130 54.722 54.840 0.021 0.000 0.807 190 L CB 1.434 43.522 42.059 0.049 0.000 1.177 190 L HN 0.357 nan 8.230 nan 0.000 0.429 191 T N 0.115 114.653 114.554 -0.026 0.000 2.927 191 T HA 0.548 4.898 4.350 -0.000 0.000 0.281 191 T C 0.063 174.669 174.700 -0.156 0.000 0.998 191 T CA -0.775 61.282 62.100 -0.072 0.000 1.019 191 T CB 1.804 70.625 68.868 -0.079 0.000 1.061 191 T HN 0.159 nan 8.240 nan 0.000 0.518 192 V N 3.241 123.017 119.914 -0.231 0.000 2.686 192 V HA 0.283 4.403 4.120 -0.000 0.000 0.295 192 V C -1.985 173.824 176.094 -0.476 0.000 1.055 192 V CA -1.685 60.323 62.300 -0.488 0.000 1.050 192 V CB 0.550 32.150 31.823 -0.373 0.000 0.984 192 V HN 0.837 nan 8.190 nan 0.000 0.482 193 P HA 0.094 nan 4.420 nan 0.000 0.260 193 P C -2.007 175.043 177.300 -0.416 0.000 1.185 193 P CA -0.739 62.087 63.100 -0.456 0.000 0.763 193 P CB 0.132 31.494 31.700 -0.562 0.000 0.776 194 P HA -0.250 nan 4.420 nan 0.000 0.217 194 P C 1.517 178.648 177.300 -0.281 0.000 1.158 194 P CA 1.045 64.006 63.100 -0.232 0.000 0.887 194 P CB -0.093 31.515 31.700 -0.154 0.000 0.792 195 V N -0.637 119.086 119.914 -0.318 0.000 2.469 195 V HA -0.230 3.890 4.120 -0.000 0.000 0.251 195 V C 1.997 177.862 176.094 -0.382 0.000 1.064 195 V CA 1.716 63.817 62.300 -0.330 0.000 1.066 195 V CB -1.056 30.580 31.823 -0.311 0.000 0.667 195 V HN 0.043 nan 8.190 nan 0.000 0.461 196 L N -1.015 119.914 121.223 -0.490 0.000 2.376 196 L HA -0.021 4.319 4.340 -0.000 0.000 0.219 196 L C 2.081 178.792 176.870 -0.265 0.000 1.133 196 L CA 1.207 55.803 54.840 -0.407 0.000 0.816 196 L CB -0.283 41.482 42.059 -0.490 0.000 0.933 196 L HN 0.351 nan 8.230 nan 0.000 0.449 197 M N -1.492 117.952 119.600 -0.260 0.000 2.404 197 M HA 0.058 4.538 4.480 -0.000 0.000 0.271 197 M C 1.837 178.015 176.300 -0.203 0.000 1.128 197 M CA 0.068 55.252 55.300 -0.193 0.000 0.982 197 M CB 0.444 32.942 32.600 -0.170 0.000 1.445 197 M HN 0.185 nan 8.290 nan 0.000 0.495 198 S N -0.551 114.976 115.700 -0.288 0.000 2.446 198 S HA 0.150 4.620 4.470 -0.000 0.000 0.225 198 S C 1.704 176.092 174.600 -0.353 0.000 1.016 198 S CA 0.831 58.766 58.200 -0.441 0.000 0.943 198 S CB -0.127 62.588 63.200 -0.807 0.000 0.786 198 S HN 0.638 nan 8.310 nan 0.000 0.508 199 G N 0.975 109.666 108.800 -0.181 0.000 2.176 199 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.253 199 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.253 199 G C -0.101 174.885 174.900 0.143 0.000 0.979 199 G CA 0.277 45.371 45.100 -0.010 0.000 0.641 199 G HN 0.769 nan 8.290 nan 0.000 0.530 200 H N 0.589 119.663 119.070 0.008 0.000 3.109 200 H HA 0.219 4.775 4.556 -0.000 0.000 0.266 200 H C 1.596 176.966 175.328 0.070 0.000 1.334 200 H CA -0.288 55.784 56.048 0.040 0.000 1.456 200 H CB 0.450 30.225 29.762 0.021 0.000 1.587 200 H HN 0.337 nan 8.280 nan 0.000 0.500 201 H N 2.847 121.991 119.070 0.123 0.000 2.321 201 H HA -0.208 4.348 4.556 -0.000 0.000 0.295 201 H C 1.935 177.315 175.328 0.086 0.000 1.102 201 H CA 2.158 58.256 56.048 0.083 0.000 1.266 201 H CB 0.377 30.175 29.762 0.060 0.000 1.363 201 H HN 0.601 nan 8.280 nan 0.000 0.492 202 E N 0.475 120.861 120.200 0.309 0.000 2.077 202 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 202 E C 2.221 178.918 176.600 0.163 0.000 0.989 202 E CA 1.311 57.843 56.400 0.220 0.000 0.800 202 E CB -0.062 29.716 29.700 0.130 0.000 0.746 202 E HN 0.410 nan 8.360 nan 0.000 0.452 203 E N 0.119 120.416 120.200 0.162 0.000 2.106 203 E HA -0.113 4.237 4.350 -0.000 0.000 0.192 203 E C 2.308 179.003 176.600 0.158 0.000 0.984 203 E CA 0.784 57.279 56.400 0.159 0.000 0.806 203 E CB -0.241 29.573 29.700 0.190 0.000 0.750 203 E HN 0.429 nan 8.360 nan 0.000 0.458 204 I N 0.662 121.297 120.570 0.108 0.000 2.226 204 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 204 I C 2.782 178.985 176.117 0.144 0.000 1.100 204 I CA 0.956 62.301 61.300 0.074 0.000 1.374 204 I CB -0.231 37.741 38.000 -0.048 0.000 1.057 204 I HN 0.034 nan 8.210 nan 0.000 0.413 205 R N 1.570 122.124 120.500 0.089 0.000 2.083 205 R HA -0.207 4.133 4.340 -0.000 0.000 0.237 205 R C 2.245 178.624 176.300 0.132 0.000 1.137 205 R CA 1.693 57.853 56.100 0.101 0.000 0.951 205 R CB -0.053 30.321 30.300 0.123 0.000 0.851 205 R HN 0.279 nan 8.270 nan 0.000 0.434 206 K N -0.805 119.679 120.400 0.141 0.000 2.097 206 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 206 K C 1.755 178.439 176.600 0.140 0.000 1.049 206 K CA 1.599 57.957 56.287 0.118 0.000 0.933 206 K CB -0.328 32.238 32.500 0.110 0.000 0.717 206 K HN 0.312 nan 8.250 nan 0.000 0.442 207 W N 2.242 123.552 121.300 0.018 0.000 2.358 207 W HA -0.167 4.493 4.660 -0.000 0.000 0.303 207 W C 1.876 178.402 176.519 0.011 0.000 1.208 207 W CA 1.437 58.791 57.345 0.016 0.000 1.274 207 W CB 0.043 29.511 29.460 0.013 0.000 1.138 207 W HN -0.109 nan 8.180 nan 0.000 0.515 208 R N -0.411 120.245 120.500 0.259 0.000 2.075 208 R HA -0.165 4.175 4.340 -0.000 0.000 0.232 208 R C 2.132 178.373 176.300 -0.099 0.000 1.126 208 R CA 1.598 57.735 56.100 0.061 0.000 0.963 208 R CB -1.083 29.337 30.300 0.199 0.000 0.858 208 R HN 0.220 nan 8.270 nan 0.000 0.435 209 L N 1.654 122.856 121.223 -0.035 0.000 2.056 209 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 209 L C 2.178 178.982 176.870 -0.111 0.000 1.078 209 L CA 1.841 56.650 54.840 -0.052 0.000 0.749 209 L CB -0.440 41.613 42.059 -0.010 0.000 0.901 209 L HN -0.008 nan 8.230 nan 0.000 0.433 210 K N -1.395 118.921 120.400 -0.139 0.000 2.057 210 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 210 K C 2.119 178.571 176.600 -0.247 0.000 1.049 210 K CA 1.328 57.514 56.287 -0.169 0.000 0.931 210 K CB -0.041 32.365 32.500 -0.156 0.000 0.714 210 K HN 0.357 nan 8.250 nan 0.000 0.440 211 Q N 0.268 119.810 119.800 -0.430 0.000 2.084 211 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 211 Q C 2.257 178.095 176.000 -0.270 0.000 0.978 211 Q CA 1.628 57.145 55.803 -0.476 0.000 0.844 211 Q CB -0.473 27.748 28.738 -0.862 0.000 0.898 211 Q HN 0.329 nan 8.270 nan 0.000 0.426 212 S N 0.316 115.879 115.700 -0.228 0.000 2.359 212 S HA -0.119 4.351 4.470 -0.000 0.000 0.224 212 S C 2.086 176.620 174.600 -0.111 0.000 1.035 212 S CA 0.925 59.034 58.200 -0.152 0.000 1.018 212 S CB -0.163 62.966 63.200 -0.118 0.000 0.876 212 S HN 0.308 nan 8.310 nan 0.000 0.448 213 L N 1.102 122.266 121.223 -0.099 0.000 2.046 213 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 213 L C 2.963 179.834 176.870 0.001 0.000 1.077 213 L CA 1.890 56.694 54.840 -0.060 0.000 0.747 213 L CB -0.630 41.382 42.059 -0.080 0.000 0.896 213 L HN 0.468 nan 8.230 nan 0.000 0.432 214 Q N 0.275 120.069 119.800 -0.011 0.000 2.020 214 Q HA -0.243 4.097 4.340 -0.000 0.000 0.202 214 Q C 2.400 178.459 176.000 0.099 0.000 0.982 214 Q CA 1.718 57.581 55.803 0.100 0.000 0.838 214 Q CB 0.050 28.808 28.738 0.035 0.000 0.899 214 Q HN 0.367 nan 8.270 nan 0.000 0.423 215 R N -0.641 119.851 120.500 -0.014 0.000 2.081 215 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 215 R C 2.382 178.657 176.300 -0.043 0.000 1.131 215 R CA 1.881 57.954 56.100 -0.045 0.000 0.960 215 R CB -0.297 29.952 30.300 -0.084 0.000 0.856 215 R HN 0.291 nan 8.270 nan 0.000 0.436 216 T N -0.165 114.368 114.554 -0.034 0.000 2.777 216 T HA -0.192 4.158 4.350 -0.000 0.000 0.266 216 T C 1.166 175.884 174.700 0.030 0.000 1.040 216 T CA 1.299 63.376 62.100 -0.039 0.000 1.141 216 T CB -0.325 68.507 68.868 -0.059 0.000 0.868 216 T HN 0.455 nan 8.240 nan 0.000 0.444 217 W N 1.956 123.187 121.300 -0.115 0.000 2.335 217 W HA -0.029 4.631 4.660 0.000 0.000 0.311 217 W C 1.669 178.114 176.519 -0.123 0.000 1.213 217 W CA 0.845 58.121 57.345 -0.116 0.000 1.274 217 W CB -0.722 28.661 29.460 -0.128 0.000 1.148 217 W HN 0.179 nan 8.180 nan 0.000 0.498 218 L N 0.078 121.112 121.223 -0.316 0.000 2.109 218 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 218 L C 2.665 179.347 176.870 -0.312 0.000 1.086 218 L CA 1.448 55.977 54.840 -0.519 0.000 0.760 218 L CB -0.700 41.150 42.059 -0.349 0.000 0.910 218 L HN -0.069 nan 8.230 nan 0.000 0.437 219 R N -0.624 119.768 120.500 -0.179 0.000 2.146 219 R HA 0.136 4.476 4.340 -0.000 0.000 0.206 219 R C 0.458 176.701 176.300 -0.094 0.000 1.049 219 R CA 0.319 56.346 56.100 -0.122 0.000 1.029 219 R CB 0.345 30.597 30.300 -0.080 0.000 0.949 219 R HN 0.069 nan 8.270 nan 0.000 0.471 220 R N 1.106 121.558 120.500 -0.080 0.000 2.738 220 R HA 0.194 4.534 4.340 -0.000 0.000 0.280 220 R C -2.214 174.066 176.300 -0.033 0.000 1.456 220 R CA -1.648 54.424 56.100 -0.047 0.000 1.612 220 R CB 0.958 31.239 30.300 -0.032 0.000 1.286 220 R HN 0.107 nan 8.270 nan 0.000 0.660 221 P HA -0.189 nan 4.420 nan 0.000 0.218 221 P C 0.274 177.590 177.300 0.027 0.000 1.146 221 P CA 1.358 64.462 63.100 0.007 0.000 0.813 221 P CB 0.529 32.206 31.700 -0.038 0.000 0.778 222 E N 0.563 120.769 120.200 0.009 0.000 2.110 222 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 222 E C 2.253 178.866 176.600 0.023 0.000 0.988 222 E CA 0.777 57.188 56.400 0.018 0.000 0.804 222 E CB -1.436 28.274 29.700 0.016 0.000 0.745 222 E HN 0.270 nan 8.360 nan 0.000 0.458 223 L N 0.250 121.483 121.223 0.017 0.000 2.187 223 L HA -0.144 4.196 4.340 -0.000 0.000 0.213 223 L C 2.220 179.095 176.870 0.008 0.000 1.100 223 L CA 0.864 55.711 54.840 0.012 0.000 0.765 223 L CB -0.400 41.645 42.059 -0.024 0.000 0.904 223 L HN 0.186 nan 8.230 nan 0.000 0.437 224 L N -0.700 120.532 121.223 0.016 0.000 2.109 224 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 224 L C 2.506 179.386 176.870 0.017 0.000 1.086 224 L CA 0.914 55.764 54.840 0.017 0.000 0.760 224 L CB -0.393 41.691 42.059 0.042 0.000 0.910 224 L HN 0.274 nan 8.230 nan 0.000 0.437 225 E N 0.286 120.501 120.200 0.024 0.000 2.070 225 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 225 E C 1.714 178.324 176.600 0.015 0.000 1.004 225 E CA 1.245 57.657 56.400 0.019 0.000 0.805 225 E CB -0.347 29.366 29.700 0.022 0.000 0.744 225 E HN 0.508 nan 8.360 nan 0.000 0.451 226 G N 0.784 109.595 108.800 0.019 0.000 3.424 226 G HA2 0.249 4.209 3.960 -0.000 0.000 0.263 226 G HA3 0.249 4.209 3.960 -0.000 0.000 0.263 226 G C -0.294 174.617 174.900 0.019 0.000 1.310 226 G CA -0.214 44.898 45.100 0.020 0.000 1.089 226 G HN -0.086 nan 8.290 nan 0.000 0.534 227 L N 0.770 122.000 121.223 0.012 0.000 2.386 227 L HA 0.747 5.087 4.340 -0.000 0.000 0.271 227 L C -0.185 176.687 176.870 0.003 0.000 0.993 227 L CA -0.989 53.856 54.840 0.009 0.000 0.819 227 L CB 2.138 44.198 42.059 0.002 0.000 1.294 227 L HN -0.004 nan 8.230 nan 0.000 0.414 228 A N 5.966 128.788 122.820 0.004 0.000 2.444 228 A HA 0.578 4.898 4.320 -0.000 0.000 0.332 228 A C -0.491 177.091 177.584 -0.003 0.000 1.430 228 A CA -0.483 51.554 52.037 0.000 0.000 0.975 228 A CB -0.407 18.596 19.000 0.004 0.000 1.147 228 A HN 0.678 nan 8.150 nan 0.000 0.524 229 L N 2.365 123.582 121.223 -0.011 0.000 2.439 229 L HA 0.258 4.598 4.340 -0.000 0.000 0.269 229 L C 1.417 178.279 176.870 -0.013 0.000 1.179 229 L CA -0.380 54.450 54.840 -0.016 0.000 0.828 229 L CB 0.780 42.821 42.059 -0.030 0.000 1.106 229 L HN 0.818 nan 8.230 nan 0.000 0.467 230 T N -2.598 111.950 114.554 -0.010 0.000 2.788 230 T HA 0.072 4.422 4.350 -0.000 0.000 0.287 230 T C 0.709 175.401 174.700 -0.013 0.000 1.007 230 T CA -0.758 61.339 62.100 -0.007 0.000 1.005 230 T CB 1.058 69.925 68.868 -0.001 0.000 1.012 230 T HN 0.501 nan 8.240 nan 0.000 0.530 231 D N -0.061 120.333 120.400 -0.010 0.000 2.123 231 D HA -0.110 4.530 4.640 -0.000 0.000 0.196 231 D C 1.896 178.186 176.300 -0.016 0.000 0.992 231 D CA 1.514 55.506 54.000 -0.013 0.000 0.833 231 D CB -0.255 40.540 40.800 -0.008 0.000 0.954 231 D HN 0.882 nan 8.370 nan 0.000 0.455 232 E N 0.336 120.531 120.200 -0.009 0.000 2.051 232 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 232 E C 1.972 178.560 176.600 -0.020 0.000 0.991 232 E CA 0.971 57.366 56.400 -0.009 0.000 0.799 232 E CB 0.079 29.781 29.700 0.002 0.000 0.748 232 E HN 0.305 nan 8.360 nan 0.000 0.449 233 Q N -0.032 119.754 119.800 -0.023 0.000 2.050 233 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 233 Q C 2.361 178.329 176.000 -0.054 0.000 0.980 233 Q CA 1.499 57.280 55.803 -0.036 0.000 0.840 233 Q CB -0.074 28.645 28.738 -0.031 0.000 0.898 233 Q HN 0.214 nan 8.270 nan 0.000 0.424 234 R N 0.635 121.105 120.500 -0.050 0.000 2.091 234 R HA -0.156 4.184 4.340 -0.000 0.000 0.238 234 R C 2.309 178.566 176.300 -0.073 0.000 1.136 234 R CA 1.394 57.455 56.100 -0.065 0.000 0.959 234 R CB -0.245 30.025 30.300 -0.051 0.000 0.856 234 R HN 0.153 nan 8.270 nan 0.000 0.437 235 K N 1.225 121.594 120.400 -0.053 0.000 2.002 235 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 235 K C 2.111 178.676 176.600 -0.059 0.000 1.048 235 K CA 1.252 57.510 56.287 -0.049 0.000 0.930 235 K CB -0.092 32.391 32.500 -0.029 0.000 0.714 235 K HN 0.100 nan 8.250 nan 0.000 0.438 236 L N 0.976 122.166 121.223 -0.055 0.000 2.083 236 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 236 L C 2.558 179.369 176.870 -0.098 0.000 1.083 236 L CA 0.492 55.295 54.840 -0.061 0.000 0.752 236 L CB -0.471 41.557 42.059 -0.052 0.000 0.899 236 L HN 0.284 nan 8.230 nan 0.000 0.433 237 L N 0.077 121.226 121.223 -0.124 0.000 2.017 237 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 237 L C 2.487 179.206 176.870 -0.253 0.000 1.073 237 L CA 1.817 56.539 54.840 -0.196 0.000 0.745 237 L CB -0.489 41.445 42.059 -0.208 0.000 0.894 237 L HN 0.066 nan 8.230 nan 0.000 0.432 238 K N -0.432 119.851 120.400 -0.195 0.000 2.103 238 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 238 K C 1.993 178.507 176.600 -0.143 0.000 1.048 238 K CA 1.848 58.024 56.287 -0.184 0.000 0.930 238 K CB -0.182 32.245 32.500 -0.122 0.000 0.716 238 K HN 0.500 nan 8.250 nan 0.000 0.444 239 E N 0.426 120.566 120.200 -0.100 0.000 2.077 239 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 239 E C 2.094 178.664 176.600 -0.051 0.000 0.989 239 E CA 1.033 57.399 56.400 -0.057 0.000 0.800 239 E CB -0.101 29.579 29.700 -0.033 0.000 0.746 239 E HN 0.329 nan 8.360 nan 0.000 0.452 240 A N 1.347 124.118 122.820 -0.082 0.000 1.877 240 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 240 A C 2.061 179.627 177.584 -0.030 0.000 1.186 240 A CA 1.509 53.522 52.037 -0.040 0.000 0.620 240 A CB -0.491 18.472 19.000 -0.063 0.000 0.822 240 A HN 0.189 nan 8.150 nan 0.000 0.443 241 Q N -0.648 118.997 119.800 -0.258 0.000 2.119 241 Q HA -0.061 4.279 4.340 -0.000 0.000 0.201 241 Q C 2.389 178.379 176.000 -0.016 0.000 0.972 241 Q CA 1.267 56.858 55.803 -0.353 0.000 0.847 241 Q CB -0.383 27.918 28.738 -0.729 0.000 0.903 241 Q HN 0.684 nan 8.270 nan 0.000 0.433 242 A N 1.460 124.261 122.820 -0.031 0.000 1.898 242 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 242 A C 1.823 179.457 177.584 0.082 0.000 1.181 242 A CA 1.436 53.489 52.037 0.027 0.000 0.620 242 A CB -0.334 18.664 19.000 -0.003 0.000 0.819 242 A HN 0.326 nan 8.150 nan 0.000 0.442 243 E N -1.338 118.916 120.200 0.089 0.000 2.106 243 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 243 E C 2.015 178.722 176.600 0.179 0.000 0.984 243 E CA 0.976 57.442 56.400 0.109 0.000 0.806 243 E CB -0.313 29.445 29.700 0.096 0.000 0.750 243 E HN 0.792 nan 8.360 nan 0.000 0.458 244 H N 1.234 120.410 119.070 0.177 0.000 2.389 244 H HA -0.012 4.544 4.556 -0.000 0.000 0.299 244 H C 1.405 176.959 175.328 0.376 0.000 1.081 244 H CA 1.068 57.308 56.048 0.320 0.000 1.345 244 H CB 0.283 30.294 29.762 0.416 0.000 1.393 244 H HN 0.073 nan 8.280 nan 0.000 0.520 245 N N 0.631 119.554 118.700 0.372 0.000 2.515 245 N HA -0.093 4.647 4.740 -0.000 0.000 0.185 245 N C 1.514 177.099 175.510 0.126 0.000 1.109 245 N CA 0.937 54.151 53.050 0.273 0.000 0.903 245 N CB -0.048 38.566 38.487 0.212 0.000 0.969 245 N HN 0.421 nan 8.380 nan 0.000 0.450 246 S N -0.775 114.972 115.700 0.079 0.000 2.577 246 S HA 0.273 4.743 4.470 -0.000 0.000 0.219 246 S C 0.532 175.104 174.600 -0.047 0.000 0.962 246 S CA -0.391 57.821 58.200 0.019 0.000 0.921 246 S CB 0.085 63.300 63.200 0.026 0.000 0.789 246 S HN 0.028 nan 8.310 nan 0.000 0.497 247 L N 0.919 122.065 121.223 -0.129 0.000 2.301 247 L HA 0.581 4.921 4.340 -0.000 0.000 0.264 247 L C 0.068 176.597 176.870 -0.568 0.000 1.016 247 L CA -1.005 53.656 54.840 -0.298 0.000 0.821 247 L CB 1.689 43.564 42.059 -0.306 0.000 1.346 247 L HN 0.101 nan 8.230 nan 0.000 0.429 248 E N 0.376 120.303 120.200 -0.455 0.000 2.374 248 E HA 0.301 4.651 4.350 -0.000 0.000 0.260 248 E C -1.158 175.053 176.600 -0.649 0.000 1.101 248 E CA -0.395 55.764 56.400 -0.401 0.000 0.907 248 E CB 0.750 30.326 29.700 -0.207 0.000 1.014 248 E HN 0.349 nan 8.360 nan 0.000 0.427 249 H N 0.113 119.162 119.070 -0.035 0.000 2.961 249 H HA 0.288 4.844 4.556 0.000 0.000 0.371 249 H C -0.690 174.664 175.328 0.043 0.000 1.190 249 H CA -0.652 55.420 56.048 0.041 0.000 1.138 249 H CB 1.089 30.848 29.762 -0.006 0.000 1.816 249 H HN 0.492 nan 8.280 nan 0.000 0.551 250 H N 0.000 119.138 119.070 0.113 0.000 2.539 250 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 250 H CA 0.000 56.082 56.048 0.056 0.000 1.023 250 H CB 0.000 29.785 29.762 0.038 0.000 1.292 250 H HN 0.000 nan 8.280 nan 0.000 0.496