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 1n2r_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT AMSRPGRGEP RFITVGYVDD TLFVRFDSDA TSPRKEPRAP DATA SEQUENCE WIEQEGPEYW DRETQISKTN TQTYRENLRT ALRYYNQSEA GSHIIQRMYG DATA SEQUENCE cDVGPDGRLL RGYDQDAYDG KDYIALNEDL SSWTAADTAA QITQRKWEAA DATA SEQUENCE RVAEQLRAYL EGLcVESLRR YLENGKETLQ RADPPKTHVT HHPISDHEVT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDRT FQKWAAVVVP DATA SEQUENCE SGEEQRYTcH VQHEGLPKPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.971 3.960 0.019 0.000 0.244 1 G C 0.000 174.682 174.900 -0.363 0.000 0.946 1 G CA 0.000 44.987 45.100 -0.188 0.000 0.502 2 S N 1.168 116.631 115.700 -0.394 0.000 2.586 2 S HA 0.758 5.239 4.470 0.019 0.000 0.274 2 S C -0.828 173.421 174.600 -0.584 0.000 1.281 2 S CA -0.394 57.606 58.200 -0.334 0.000 1.035 2 S CB 0.844 63.945 63.200 -0.164 0.000 0.962 2 S HN 0.508 nan 8.310 nan 0.000 0.512 3 H N 0.250 119.319 119.070 -0.001 0.000 2.928 3 H HA 0.644 5.212 4.556 0.020 0.000 0.371 3 H C -0.616 174.726 175.328 0.022 0.000 1.186 3 H CA -0.674 55.378 56.048 0.007 0.000 1.134 3 H CB 1.964 31.723 29.762 -0.006 0.000 1.824 3 H HN 0.711 nan 8.280 nan 0.000 0.554 4 S N 0.968 116.773 115.700 0.175 0.000 2.564 4 S HA 0.656 5.138 4.470 0.019 0.000 0.274 4 S C -0.663 174.013 174.600 0.126 0.000 1.124 4 S CA -0.951 57.320 58.200 0.118 0.000 0.869 4 S CB 2.774 66.012 63.200 0.064 0.000 1.105 4 S HN 0.601 nan 8.310 nan 0.000 0.472 5 M N 1.807 121.468 119.600 0.103 0.000 2.326 5 M HA 0.761 5.252 4.480 0.019 0.000 0.306 5 M C -1.400 174.904 176.300 0.007 0.000 1.054 5 M CA -0.373 54.992 55.300 0.109 0.000 0.922 5 M CB 1.820 34.501 32.600 0.133 0.000 1.632 5 M HN 0.870 nan 8.290 nan 0.000 0.436 6 R N 2.562 123.029 120.500 -0.054 0.000 2.651 6 R HA 0.561 4.912 4.340 0.019 0.000 0.278 6 R C -2.398 173.628 176.300 -0.458 0.000 1.010 6 R CA -0.374 55.550 56.100 -0.294 0.000 0.896 6 R CB 1.588 31.706 30.300 -0.303 0.000 1.211 6 R HN 0.672 nan 8.270 nan 0.000 0.456 7 Y N 3.040 123.022 120.300 -0.531 0.000 2.377 7 Y HA 0.545 5.106 4.550 0.018 0.000 0.339 7 Y C -0.721 174.879 175.900 -0.499 0.000 1.011 7 Y CA -0.496 57.401 58.100 -0.338 0.000 1.093 7 Y CB 1.440 39.622 38.460 -0.464 0.000 1.201 7 Y HN 0.397 nan 8.280 nan 0.000 0.455 8 F N 3.135 123.219 119.950 0.224 0.000 2.477 8 F HA 0.458 4.996 4.527 0.018 0.000 0.335 8 F C -1.042 174.938 175.800 0.300 0.000 1.130 8 F CA -1.250 56.857 58.000 0.179 0.000 0.948 8 F CB 0.919 40.005 39.000 0.143 0.000 1.154 8 F HN 0.276 nan 8.300 nan 0.000 0.439 9 Y N 0.977 121.365 120.300 0.147 0.000 2.387 9 Y HA 0.628 5.189 4.550 0.019 0.000 0.336 9 Y C 0.156 176.005 175.900 -0.086 0.000 1.067 9 Y CA -1.930 56.109 58.100 -0.101 0.000 1.114 9 Y CB 2.102 40.478 38.460 -0.141 0.000 1.208 9 Y HN 0.396 nan 8.280 nan 0.000 0.458 10 T N 2.357 116.864 114.554 -0.078 0.000 2.937 10 T HA 0.723 5.084 4.350 0.019 0.000 0.297 10 T C -0.848 173.839 174.700 -0.022 0.000 0.991 10 T CA -0.685 61.417 62.100 0.004 0.000 0.990 10 T CB 1.167 70.042 68.868 0.011 0.000 0.991 10 T HN 0.675 nan 8.240 nan 0.000 0.440 11 A N 4.262 127.167 122.820 0.141 0.000 2.311 11 A HA 0.825 5.156 4.320 0.019 0.000 0.306 11 A C -0.467 177.236 177.584 0.199 0.000 1.189 11 A CA -0.727 51.462 52.037 0.253 0.000 0.791 11 A CB 0.926 20.181 19.000 0.425 0.000 1.172 11 A HN 0.842 nan 8.150 nan 0.000 0.481 12 M N 3.864 123.557 119.600 0.155 0.000 2.190 12 M HA 0.414 4.905 4.480 0.019 0.000 0.312 12 M C -0.024 176.343 176.300 0.112 0.000 0.990 12 M CA -0.366 55.003 55.300 0.116 0.000 0.927 12 M CB 1.593 34.233 32.600 0.066 0.000 1.571 12 M HN 0.820 nan 8.290 nan 0.000 0.427 13 S N 5.205 120.978 115.700 0.121 0.000 2.603 13 S HA 0.596 5.078 4.470 0.019 0.000 0.268 13 S C -0.226 174.409 174.600 0.059 0.000 1.317 13 S CA -0.612 57.652 58.200 0.106 0.000 1.012 13 S CB 0.788 64.076 63.200 0.146 0.000 0.926 13 S HN 0.898 nan 8.310 nan 0.000 0.539 14 R N -0.630 119.900 120.500 0.050 0.000 2.837 14 R HA 0.337 4.689 4.340 0.019 0.000 0.245 14 R C -3.444 172.872 176.300 0.027 0.000 1.712 14 R CA -1.474 54.641 56.100 0.025 0.000 1.539 14 R CB -0.364 29.949 30.300 0.022 0.000 1.490 14 R HN 0.341 nan 8.270 nan 0.000 0.667 15 P HA -0.026 nan 4.420 nan 0.000 0.261 15 P C 0.977 178.289 177.300 0.019 0.000 1.173 15 P CA 2.058 65.176 63.100 0.030 0.000 0.760 15 P CB 0.766 32.487 31.700 0.034 0.000 0.783 16 G N 3.289 112.100 108.800 0.020 0.000 2.199 16 G HA2 -0.297 3.674 3.960 0.019 0.000 0.254 16 G HA3 -0.297 3.674 3.960 0.019 0.000 0.254 16 G C 0.589 175.497 174.900 0.012 0.000 0.982 16 G CA -0.241 44.868 45.100 0.014 0.000 0.632 16 G HN 0.577 nan 8.290 nan 0.000 0.529 17 R N 0.199 120.708 120.500 0.015 0.000 2.727 17 R HA 0.507 4.858 4.340 0.019 0.000 0.410 17 R C 1.010 177.321 176.300 0.018 0.000 1.101 17 R CA 0.344 56.452 56.100 0.013 0.000 1.045 17 R CB 0.627 30.932 30.300 0.009 0.000 1.380 17 R HN 1.485 nan 8.270 nan 0.000 0.587 18 G N 1.016 109.828 108.800 0.020 0.000 2.660 18 G HA2 -0.210 3.762 3.960 0.019 0.000 0.247 18 G HA3 -0.210 3.762 3.960 0.019 0.000 0.247 18 G C -0.686 174.235 174.900 0.034 0.000 1.328 18 G CA -0.900 44.214 45.100 0.024 0.000 0.884 18 G HN 0.145 nan 8.290 nan 0.000 0.531 19 E N 0.819 121.043 120.200 0.039 0.000 2.374 19 E HA 0.400 4.761 4.350 0.019 0.000 0.260 19 E C -1.966 174.675 176.600 0.068 0.000 1.101 19 E CA -1.266 55.165 56.400 0.051 0.000 0.907 19 E CB 0.110 29.840 29.700 0.050 0.000 1.014 19 E HN 0.270 nan 8.360 nan 0.000 0.427 20 P HA 0.005 nan 4.420 nan 0.000 0.266 20 P C -0.183 177.199 177.300 0.137 0.000 1.195 20 P CA 0.369 63.538 63.100 0.114 0.000 0.768 20 P CB 0.438 32.222 31.700 0.141 0.000 0.838 21 R N 3.051 123.628 120.500 0.128 0.000 2.390 21 R HA 0.418 4.770 4.340 0.019 0.000 0.291 21 R C -1.139 175.288 176.300 0.212 0.000 1.070 21 R CA -0.402 55.779 56.100 0.135 0.000 1.014 21 R CB 0.149 30.492 30.300 0.072 0.000 1.007 21 R HN 0.359 nan 8.270 nan 0.000 0.466 22 F N 5.971 125.974 119.950 0.088 0.000 2.477 22 F HA 0.517 5.055 4.527 0.018 0.000 0.335 22 F C -1.187 174.696 175.800 0.138 0.000 1.130 22 F CA -0.764 57.292 58.000 0.094 0.000 0.948 22 F CB 0.932 39.992 39.000 0.100 0.000 1.154 22 F HN 0.340 nan 8.300 nan 0.000 0.439 23 I N 4.800 124.996 120.570 -0.623 0.000 2.608 23 I HA 0.454 4.635 4.170 0.019 0.000 0.295 23 I C -0.771 175.000 176.117 -0.576 0.000 1.049 23 I CA -0.544 60.525 61.300 -0.385 0.000 1.063 23 I CB 2.607 40.512 38.000 -0.159 0.000 1.248 23 I HN 0.502 nan 8.210 nan 0.000 0.424 24 T N 4.969 119.393 114.554 -0.215 0.000 2.886 24 T HA 0.604 4.965 4.350 0.019 0.000 0.292 24 T C -0.811 173.971 174.700 0.137 0.000 1.012 24 T CA -0.555 61.529 62.100 -0.026 0.000 0.982 24 T CB 2.009 70.875 68.868 -0.003 0.000 1.018 24 T HN 0.397 nan 8.240 nan 0.000 0.451 25 V N 0.216 120.274 119.914 0.239 0.000 2.789 25 V HA 1.047 5.178 4.120 0.019 0.000 0.311 25 V C 0.002 176.247 176.094 0.251 0.000 1.073 25 V CA -0.901 61.494 62.300 0.158 0.000 0.921 25 V CB 1.775 33.679 31.823 0.135 0.000 1.009 25 V HN 1.006 nan 8.190 nan 0.000 0.426 26 G N 2.150 110.885 108.800 -0.108 0.000 2.452 26 G HA2 0.727 4.698 3.960 0.019 0.000 0.324 26 G HA3 0.727 4.698 3.960 0.019 0.000 0.324 26 G C -1.944 172.764 174.900 -0.321 0.000 1.214 26 G CA -0.659 44.226 45.100 -0.357 0.000 0.947 26 G HN 0.650 nan 8.290 nan 0.000 0.478 27 Y N 0.072 120.480 120.300 0.180 0.000 2.545 27 Y HA 0.571 5.133 4.550 0.021 0.000 0.348 27 Y C -0.211 175.984 175.900 0.493 0.000 1.002 27 Y CA -0.842 57.527 58.100 0.449 0.000 1.039 27 Y CB 2.963 41.627 38.460 0.340 0.000 1.271 27 Y HN 0.378 nan 8.280 nan 0.000 0.467 28 V N 3.726 124.001 119.914 0.602 0.000 2.407 28 V HA 0.312 4.443 4.120 0.019 0.000 0.291 28 V C -0.383 175.928 176.094 0.362 0.000 1.018 28 V CA -0.798 61.695 62.300 0.321 0.000 0.842 28 V CB 0.897 32.775 31.823 0.091 0.000 0.996 28 V HN 0.981 nan 8.190 nan 0.000 0.426 29 D N 3.225 123.794 120.400 0.283 0.000 3.608 29 D HA -0.227 4.424 4.640 0.019 0.000 0.152 29 D C 0.456 176.923 176.300 0.278 0.000 0.971 29 D CA 1.675 55.816 54.000 0.235 0.000 1.072 29 D CB -0.257 40.705 40.800 0.270 0.000 0.507 29 D HN 0.691 nan 8.370 nan 0.000 0.520 30 D N 0.731 121.307 120.400 0.294 0.000 2.395 30 D HA 0.134 4.785 4.640 0.019 0.000 0.226 30 D C -0.273 176.448 176.300 0.702 0.000 1.146 30 D CA 0.417 54.643 54.000 0.377 0.000 0.830 30 D CB 0.154 41.036 40.800 0.137 0.000 0.958 30 D HN 0.039 nan 8.370 nan 0.000 0.501 31 T N 1.497 116.472 114.554 0.702 0.000 2.772 31 T HA 0.264 4.625 4.350 0.019 0.000 0.288 31 T C -0.006 174.933 174.700 0.399 0.000 0.994 31 T CA -0.611 61.828 62.100 0.564 0.000 0.951 31 T CB 1.754 70.935 68.868 0.521 0.000 0.933 31 T HN -0.017 nan 8.240 nan 0.000 0.447 32 L N 5.220 126.461 121.223 0.030 0.000 2.410 32 L HA 0.391 4.742 4.340 0.019 0.000 0.273 32 L C 0.322 177.129 176.870 -0.106 0.000 1.152 32 L CA 0.246 54.790 54.840 -0.494 0.000 0.855 32 L CB -0.137 41.603 42.059 -0.531 0.000 1.129 32 L HN 0.744 nan 8.230 nan 0.000 0.463 33 F N 4.882 124.669 119.950 -0.271 0.000 2.789 33 F HA 0.532 5.069 4.527 0.017 0.000 0.320 33 F C -0.334 175.350 175.800 -0.192 0.000 1.079 33 F CA -0.047 57.760 58.000 -0.322 0.000 1.205 33 F CB -0.175 38.536 39.000 -0.481 0.000 1.046 33 F HN 0.206 nan 8.300 nan 0.000 0.586 34 V N 0.397 119.933 119.914 -0.631 0.000 3.087 34 V HA 0.812 4.943 4.120 0.019 0.000 0.306 34 V C -0.981 175.009 176.094 -0.174 0.000 1.187 34 V CA -1.226 60.902 62.300 -0.286 0.000 0.999 34 V CB 1.890 33.575 31.823 -0.230 0.000 1.049 34 V HN 0.574 nan 8.190 nan 0.000 0.431 35 R N 2.318 122.815 120.500 -0.006 0.000 2.739 35 R HA 0.881 5.233 4.340 0.019 0.000 0.271 35 R C -2.165 174.228 176.300 0.154 0.000 1.010 35 R CA -0.694 55.426 56.100 0.034 0.000 0.897 35 R CB 2.347 32.625 30.300 -0.036 0.000 1.236 35 R HN 0.973 nan 8.270 nan 0.000 0.466 36 F N 1.355 121.296 119.950 -0.014 0.000 2.588 36 F HA 0.439 4.976 4.527 0.017 0.000 0.314 36 F C -1.912 173.869 175.800 -0.031 0.000 1.134 36 F CA -0.617 57.386 58.000 0.005 0.000 0.961 36 F CB 2.433 41.462 39.000 0.049 0.000 1.239 36 F HN 0.720 nan 8.300 nan 0.000 0.448 37 D N 2.690 122.691 120.400 -0.665 0.000 2.686 37 D HA 0.207 4.859 4.640 0.019 0.000 0.249 37 D C 0.406 176.347 176.300 -0.598 0.000 1.260 37 D CA -0.000 53.753 54.000 -0.412 0.000 0.910 37 D CB 2.171 42.830 40.800 -0.235 0.000 1.323 37 D HN 0.514 nan 8.370 nan 0.000 0.561 38 S N 2.304 117.862 115.700 -0.236 0.000 2.474 38 S HA -0.118 4.363 4.470 0.019 0.000 0.235 38 S C 0.902 175.455 174.600 -0.079 0.000 0.997 38 S CA 0.624 58.778 58.200 -0.075 0.000 0.949 38 S CB 0.111 63.459 63.200 0.247 0.000 0.766 38 S HN 0.363 nan 8.310 nan 0.000 0.517 39 D N 1.991 122.337 120.400 -0.090 0.000 2.340 39 D HA 0.418 5.070 4.640 0.019 0.000 0.220 39 D C 0.807 177.052 176.300 -0.092 0.000 1.039 39 D CA 0.336 54.298 54.000 -0.064 0.000 0.866 39 D CB 0.137 40.911 40.800 -0.042 0.000 0.913 39 D HN 0.600 nan 8.370 nan 0.000 0.523 40 A N -0.187 122.542 122.820 -0.152 0.000 2.406 40 A HA 0.193 4.525 4.320 0.019 0.000 0.243 40 A C 1.695 179.218 177.584 -0.101 0.000 1.082 40 A CA -0.023 51.929 52.037 -0.142 0.000 0.786 40 A CB 0.385 19.261 19.000 -0.206 0.000 1.029 40 A HN 0.086 nan 8.150 nan 0.000 0.495 41 T N 0.929 115.436 114.554 -0.079 0.000 2.684 41 T HA -0.060 4.302 4.350 0.019 0.000 0.267 41 T C 0.781 175.450 174.700 -0.050 0.000 1.036 41 T CA 2.198 64.265 62.100 -0.055 0.000 1.148 41 T CB -0.114 68.725 68.868 -0.047 0.000 0.863 41 T HN 0.550 nan 8.240 nan 0.000 0.436 42 S N 1.652 117.316 115.700 -0.061 0.000 2.158 42 S HA 0.362 4.844 4.470 0.019 0.000 0.160 42 S C -2.726 171.835 174.600 -0.066 0.000 1.693 42 S CA -1.038 57.136 58.200 -0.044 0.000 1.251 42 S CB 1.179 64.361 63.200 -0.030 0.000 1.153 42 S HN 0.178 nan 8.310 nan 0.000 0.439 43 P HA 0.069 nan 4.420 nan 0.000 0.258 43 P C -0.090 177.199 177.300 -0.017 0.000 1.172 43 P CA 0.455 63.419 63.100 -0.225 0.000 0.762 43 P CB 0.211 31.765 31.700 -0.243 0.000 0.764 44 R N 1.113 121.596 120.500 -0.028 0.000 2.709 44 R HA 0.426 4.777 4.340 0.019 0.000 0.270 44 R C -1.230 175.272 176.300 0.335 0.000 1.038 44 R CA -1.243 55.022 56.100 0.275 0.000 0.872 44 R CB 0.829 31.220 30.300 0.151 0.000 1.259 44 R HN -0.042 nan 8.270 nan 0.000 0.473 45 K N 1.905 122.584 120.400 0.464 0.000 2.416 45 K HA 0.114 4.445 4.320 0.019 0.000 0.283 45 K C -0.665 176.113 176.600 0.296 0.000 1.037 45 K CA 0.396 56.954 56.287 0.452 0.000 0.995 45 K CB 0.797 33.602 32.500 0.509 0.000 0.938 45 K HN 0.551 nan 8.250 nan 0.000 0.475 46 E N 3.965 124.258 120.200 0.156 0.000 2.238 46 E HA 0.297 4.658 4.350 0.019 0.000 0.267 46 E C -2.387 174.178 176.600 -0.059 0.000 0.887 46 E CA -2.146 54.196 56.400 -0.098 0.000 0.769 46 E CB 1.936 31.567 29.700 -0.114 0.000 1.187 46 E HN 0.320 nan 8.360 nan 0.000 0.416 47 P HA 0.094 nan 4.420 nan 0.000 0.271 47 P C -0.194 177.038 177.300 -0.114 0.000 1.216 47 P CA -0.241 62.825 63.100 -0.056 0.000 0.776 47 P CB 1.085 32.687 31.700 -0.163 0.000 0.881 48 R N 0.830 121.256 120.500 -0.124 0.000 2.531 48 R HA 0.456 4.807 4.340 0.019 0.000 0.316 48 R C 0.165 176.350 176.300 -0.192 0.000 0.955 48 R CA -0.178 55.831 56.100 -0.150 0.000 1.120 48 R CB 0.900 31.108 30.300 -0.153 0.000 1.361 48 R HN 0.563 nan 8.270 nan 0.000 0.534 49 A N 0.851 123.485 122.820 -0.310 0.000 2.449 49 A HA 0.607 4.939 4.320 0.019 0.000 0.302 49 A C -2.264 175.012 177.584 -0.513 0.000 1.048 49 A CA -1.306 50.442 52.037 -0.482 0.000 0.708 49 A CB 1.961 20.418 19.000 -0.905 0.000 1.274 49 A HN -0.197 nan 8.150 nan 0.000 0.410 50 P HA -0.163 nan 4.420 nan 0.000 0.215 50 P C 1.431 178.663 177.300 -0.113 0.000 1.157 50 P CA 1.913 64.921 63.100 -0.154 0.000 0.874 50 P CB -0.111 31.576 31.700 -0.022 0.000 0.790 51 W N -0.965 120.336 121.300 0.001 0.000 2.468 51 W HA -0.017 4.654 4.660 0.018 0.000 0.262 51 W C 1.263 177.772 176.519 -0.017 0.000 1.241 51 W CA 0.115 57.452 57.345 -0.013 0.000 1.232 51 W CB -1.398 28.039 29.460 -0.038 0.000 1.124 51 W HN -0.040 nan 8.180 nan 0.000 0.597 52 I N 1.438 121.850 120.570 -0.264 0.000 3.427 52 I HA -0.032 4.150 4.170 0.019 0.000 0.288 52 I C 2.187 178.376 176.117 0.120 0.000 1.249 52 I CA 0.838 62.059 61.300 -0.132 0.000 1.421 52 I CB -0.270 37.558 38.000 -0.288 0.000 1.086 52 I HN -0.145 nan 8.210 nan 0.000 0.448 53 E N 0.319 120.576 120.200 0.095 0.000 2.265 53 E HA -0.274 4.088 4.350 0.019 0.000 0.196 53 E C 1.758 178.472 176.600 0.190 0.000 0.996 53 E CA 1.192 57.686 56.400 0.157 0.000 0.832 53 E CB -0.101 29.610 29.700 0.019 0.000 0.756 53 E HN 0.703 nan 8.360 nan 0.000 0.491 54 Q N 0.825 120.704 119.800 0.132 0.000 2.472 54 Q HA 0.004 4.355 4.340 0.019 0.000 0.208 54 Q C 0.119 176.177 176.000 0.097 0.000 0.958 54 Q CA 0.351 56.221 55.803 0.111 0.000 0.932 54 Q CB 0.093 28.884 28.738 0.089 0.000 1.007 54 Q HN 0.016 nan 8.270 nan 0.000 0.508 55 E N 2.107 122.331 120.200 0.039 0.000 2.414 55 E HA 0.105 4.467 4.350 0.019 0.000 0.263 55 E C 0.378 177.024 176.600 0.076 0.000 1.000 55 E CA 0.584 56.882 56.400 -0.170 0.000 0.914 55 E CB 0.556 29.665 29.700 -0.985 0.000 0.948 55 E HN 0.382 nan 8.360 nan 0.000 0.444 56 G N 3.375 112.226 108.800 0.085 0.000 2.699 56 G HA2 0.051 4.022 3.960 0.019 0.000 0.246 56 G HA3 0.051 4.022 3.960 0.019 0.000 0.246 56 G C -1.528 173.551 174.900 0.299 0.000 1.219 56 G CA -0.875 44.333 45.100 0.180 0.000 0.866 56 G HN 0.331 nan 8.290 nan 0.000 0.572 57 P HA -0.077 nan 4.420 nan 0.000 0.218 57 P C 1.715 179.177 177.300 0.270 0.000 1.148 57 P CA 0.778 64.065 63.100 0.312 0.000 0.822 57 P CB 0.331 32.147 31.700 0.193 0.000 0.784 58 E N -1.548 118.768 120.200 0.193 0.000 2.106 58 E HA -0.187 4.175 4.350 0.019 0.000 0.192 58 E C 1.878 178.555 176.600 0.129 0.000 0.984 58 E CA 0.948 57.432 56.400 0.140 0.000 0.806 58 E CB -0.802 28.961 29.700 0.105 0.000 0.750 58 E HN 0.314 nan 8.360 nan 0.000 0.458 59 Y N -0.237 120.055 120.300 -0.015 0.000 2.053 59 Y HA -0.287 4.274 4.550 0.017 0.000 0.277 59 Y C 2.082 177.872 175.900 -0.184 0.000 1.159 59 Y CA 2.356 60.358 58.100 -0.163 0.000 1.125 59 Y CB -0.724 37.521 38.460 -0.359 0.000 0.969 59 Y HN 0.039 nan 8.280 nan 0.000 0.492 60 W N 0.838 122.328 121.300 0.316 0.000 2.374 60 W HA -0.184 4.483 4.660 0.012 0.000 0.288 60 W C 2.173 178.735 176.519 0.073 0.000 1.218 60 W CA 1.054 58.515 57.345 0.194 0.000 1.245 60 W CB -0.285 29.300 29.460 0.209 0.000 1.126 60 W HN 0.120 nan 8.180 nan 0.000 0.545 61 D N -0.416 120.132 120.400 0.247 0.000 2.149 61 D HA -0.125 4.526 4.640 0.019 0.000 0.201 61 D C 2.062 178.396 176.300 0.056 0.000 0.972 61 D CA 1.099 55.187 54.000 0.146 0.000 0.835 61 D CB -0.428 40.444 40.800 0.120 0.000 0.966 61 D HN 0.189 nan 8.370 nan 0.000 0.476 62 R N 0.919 121.416 120.500 -0.005 0.000 2.066 62 R HA -0.102 4.250 4.340 0.019 0.000 0.232 62 R C 1.886 178.116 176.300 -0.117 0.000 1.131 62 R CA 1.014 57.073 56.100 -0.067 0.000 0.955 62 R CB 0.158 30.400 30.300 -0.097 0.000 0.851 62 R HN -0.031 nan 8.270 nan 0.000 0.432 63 E N -0.083 120.001 120.200 -0.193 0.000 2.110 63 E HA -0.139 4.222 4.350 0.019 0.000 0.193 63 E C 1.917 178.473 176.600 -0.073 0.000 0.988 63 E CA 1.736 58.017 56.400 -0.199 0.000 0.804 63 E CB -0.230 29.280 29.700 -0.317 0.000 0.745 63 E HN 0.387 nan 8.360 nan 0.000 0.458 64 T N 1.128 115.706 114.554 0.040 0.000 2.777 64 T HA -0.168 4.194 4.350 0.019 0.000 0.266 64 T C 1.876 176.560 174.700 -0.027 0.000 1.040 64 T CA 1.460 63.612 62.100 0.087 0.000 1.141 64 T CB -0.112 68.872 68.868 0.193 0.000 0.868 64 T HN 0.038 nan 8.240 nan 0.000 0.444 65 Q N 0.967 120.749 119.800 -0.030 0.000 2.084 65 Q HA 0.021 4.372 4.340 0.019 0.000 0.202 65 Q C 2.045 177.967 176.000 -0.129 0.000 0.978 65 Q CA 1.421 57.189 55.803 -0.058 0.000 0.844 65 Q CB -0.674 28.041 28.738 -0.038 0.000 0.898 65 Q HN 0.570 nan 8.270 nan 0.000 0.426 66 I N -0.324 120.156 120.570 -0.150 0.000 2.163 66 I HA -0.310 3.872 4.170 0.019 0.000 0.243 66 I C 2.105 178.053 176.117 -0.282 0.000 1.085 66 I CA 1.435 62.626 61.300 -0.181 0.000 1.347 66 I CB -0.295 37.607 38.000 -0.165 0.000 1.044 66 I HN 0.132 nan 8.210 nan 0.000 0.408 67 S N 0.287 115.743 115.700 -0.407 0.000 2.383 67 S HA -0.126 4.355 4.470 0.019 0.000 0.227 67 S C 1.924 176.070 174.600 -0.757 0.000 1.026 67 S CA 1.040 58.783 58.200 -0.761 0.000 0.981 67 S CB -0.099 62.220 63.200 -1.469 0.000 0.818 67 S HN 0.366 nan 8.310 nan 0.000 0.472 68 K N 0.652 120.792 120.400 -0.433 0.000 2.097 68 K HA -0.025 4.306 4.320 0.019 0.000 0.205 68 K C 2.230 178.714 176.600 -0.193 0.000 1.050 68 K CA 1.407 57.595 56.287 -0.165 0.000 0.938 68 K CB -0.420 32.075 32.500 -0.010 0.000 0.718 68 K HN 0.257 nan 8.250 nan 0.000 0.442 69 T N 1.603 116.032 114.554 -0.208 0.000 2.746 69 T HA -0.088 4.273 4.350 0.019 0.000 0.267 69 T C 1.586 176.133 174.700 -0.255 0.000 1.039 69 T CA 1.148 63.139 62.100 -0.181 0.000 1.142 69 T CB -0.206 68.573 68.868 -0.148 0.000 0.866 69 T HN 0.185 nan 8.240 nan 0.000 0.444 70 N N 0.819 119.287 118.700 -0.388 0.000 2.223 70 N HA -0.071 4.680 4.740 0.019 0.000 0.185 70 N C 2.024 177.042 175.510 -0.819 0.000 1.016 70 N CA 1.211 53.935 53.050 -0.543 0.000 0.863 70 N CB -0.622 37.362 38.487 -0.839 0.000 0.983 70 N HN 0.368 nan 8.380 nan 0.000 0.429 71 T N 1.726 115.792 114.554 -0.814 0.000 2.720 71 T HA -0.113 4.249 4.350 0.019 0.000 0.268 71 T C 1.807 176.385 174.700 -0.203 0.000 1.037 71 T CA 1.076 62.885 62.100 -0.486 0.000 1.144 71 T CB -0.050 68.780 68.868 -0.064 0.000 0.864 71 T HN 0.254 nan 8.240 nan 0.000 0.444 72 Q N 0.633 120.333 119.800 -0.166 0.000 2.083 72 Q HA -0.008 4.344 4.340 0.019 0.000 0.198 72 Q C 2.656 178.588 176.000 -0.113 0.000 0.969 72 Q CA 1.276 57.020 55.803 -0.098 0.000 0.838 72 Q CB -1.116 27.571 28.738 -0.084 0.000 0.900 72 Q HN 0.482 nan 8.270 nan 0.000 0.436 73 T N 0.705 115.162 114.554 -0.163 0.000 2.708 73 T HA -0.146 4.215 4.350 0.019 0.000 0.266 73 T C 1.623 176.152 174.700 -0.284 0.000 1.037 73 T CA 1.314 63.285 62.100 -0.216 0.000 1.146 73 T CB -0.384 68.330 68.868 -0.257 0.000 0.865 73 T HN 0.275 nan 8.240 nan 0.000 0.435 74 Y N 1.054 121.265 120.300 -0.148 0.000 2.439 74 Y HA 0.081 4.642 4.550 0.019 0.000 0.292 74 Y C 2.591 178.494 175.900 0.004 0.000 1.130 74 Y CA 0.517 58.600 58.100 -0.029 0.000 1.254 74 Y CB -0.131 38.357 38.460 0.047 0.000 1.000 74 Y HN 0.054 nan 8.280 nan 0.000 0.554 75 R N -0.082 120.457 120.500 0.066 0.000 2.115 75 R HA -0.152 4.199 4.340 0.019 0.000 0.226 75 R C 2.154 178.451 176.300 -0.005 0.000 1.100 75 R CA 1.367 57.501 56.100 0.056 0.000 0.980 75 R CB -0.151 30.172 30.300 0.038 0.000 0.875 75 R HN 0.406 nan 8.270 nan 0.000 0.445 76 E N 1.006 121.171 120.200 -0.059 0.000 2.072 76 E HA -0.168 4.193 4.350 0.019 0.000 0.191 76 E C 1.316 177.833 176.600 -0.137 0.000 0.985 76 E CA 1.184 57.526 56.400 -0.095 0.000 0.801 76 E CB 0.016 29.648 29.700 -0.113 0.000 0.750 76 E HN 0.402 nan 8.360 nan 0.000 0.452 77 N N 0.284 118.884 118.700 -0.167 0.000 2.149 77 N HA -0.168 4.583 4.740 0.019 0.000 0.188 77 N C 2.047 177.447 175.510 -0.183 0.000 1.019 77 N CA 0.911 53.833 53.050 -0.212 0.000 0.857 77 N CB -0.060 38.286 38.487 -0.234 0.000 0.997 77 N HN 0.154 nan 8.380 nan 0.000 0.426 78 L N 0.833 122.024 121.223 -0.053 0.000 2.083 78 L HA -0.129 4.223 4.340 0.019 0.000 0.209 78 L C 2.413 179.243 176.870 -0.067 0.000 1.083 78 L CA 1.103 55.945 54.840 0.004 0.000 0.752 78 L CB -0.237 41.894 42.059 0.120 0.000 0.899 78 L HN 0.167 nan 8.230 nan 0.000 0.433 79 R N -0.959 119.492 120.500 -0.082 0.000 2.092 79 R HA -0.098 4.253 4.340 0.019 0.000 0.231 79 R C 2.249 178.436 176.300 -0.188 0.000 1.119 79 R CA 1.690 57.734 56.100 -0.094 0.000 0.970 79 R CB -0.520 29.738 30.300 -0.071 0.000 0.864 79 R HN 0.313 nan 8.270 nan 0.000 0.440 80 T N 0.966 115.343 114.554 -0.295 0.000 2.777 80 T HA -0.098 4.263 4.350 0.019 0.000 0.266 80 T C 1.949 176.220 174.700 -0.714 0.000 1.040 80 T CA 1.349 63.135 62.100 -0.525 0.000 1.141 80 T CB -0.182 68.313 68.868 -0.622 0.000 0.868 80 T HN 0.353 nan 8.240 nan 0.000 0.444 81 A N 1.256 123.719 122.820 -0.596 0.000 1.933 81 A HA 0.000 4.332 4.320 0.019 0.000 0.218 81 A C 2.286 179.715 177.584 -0.258 0.000 1.175 81 A CA 1.130 52.817 52.037 -0.584 0.000 0.628 81 A CB -0.844 17.574 19.000 -0.970 0.000 0.814 81 A HN 0.476 nan 8.150 nan 0.000 0.444 82 L N -1.091 120.021 121.223 -0.186 0.000 2.046 82 L HA -0.223 4.129 4.340 0.019 0.000 0.208 82 L C 2.934 179.793 176.870 -0.017 0.000 1.077 82 L CA 1.601 56.402 54.840 -0.064 0.000 0.747 82 L CB -0.514 41.521 42.059 -0.040 0.000 0.896 82 L HN 0.398 nan 8.230 nan 0.000 0.432 83 R N -1.102 119.354 120.500 -0.074 0.000 2.066 83 R HA -0.160 4.192 4.340 0.019 0.000 0.232 83 R C 2.324 178.673 176.300 0.082 0.000 1.131 83 R CA 1.251 57.349 56.100 -0.004 0.000 0.955 83 R CB -0.487 29.800 30.300 -0.021 0.000 0.851 83 R HN 0.246 nan 8.270 nan 0.000 0.432 84 Y N -0.456 119.731 120.300 -0.188 0.000 2.315 84 Y HA -0.196 4.365 4.550 0.019 0.000 0.288 84 Y C 1.362 177.000 175.900 -0.437 0.000 1.154 84 Y CA 0.712 58.605 58.100 -0.345 0.000 1.229 84 Y CB -0.456 37.708 38.460 -0.493 0.000 0.980 84 Y HN 0.115 nan 8.280 nan 0.000 0.540 85 Y N -0.283 120.080 120.300 0.105 0.000 2.555 85 Y HA 0.194 4.755 4.550 0.019 0.000 0.259 85 Y C 0.340 176.276 175.900 0.061 0.000 1.179 85 Y CA -0.821 57.330 58.100 0.084 0.000 1.230 85 Y CB -0.374 38.153 38.460 0.112 0.000 1.146 85 Y HN 0.050 nan 8.280 nan 0.000 0.526 86 N N 1.317 120.102 118.700 0.141 0.000 2.727 86 N HA -0.226 4.525 4.740 0.019 0.000 0.249 86 N C -0.681 174.895 175.510 0.110 0.000 1.048 86 N CA 0.807 53.917 53.050 0.100 0.000 0.714 86 N CB -1.332 37.206 38.487 0.085 0.000 0.959 86 N HN 0.554 nan 8.380 nan 0.000 0.544 87 Q N -0.102 119.764 119.800 0.111 0.000 2.215 87 Q HA 0.531 4.882 4.340 0.019 0.000 0.256 87 Q C 0.633 176.689 176.000 0.093 0.000 0.972 87 Q CA -0.703 55.166 55.803 0.109 0.000 0.889 87 Q CB 1.325 30.117 28.738 0.090 0.000 1.281 87 Q HN 0.384 nan 8.270 nan 0.000 0.456 88 S N 0.059 115.827 115.700 0.112 0.000 2.634 88 S HA 0.121 4.603 4.470 0.019 0.000 0.261 88 S C 0.374 175.043 174.600 0.115 0.000 1.271 88 S CA -0.549 57.708 58.200 0.094 0.000 0.985 88 S CB 0.701 63.950 63.200 0.082 0.000 0.968 88 S HN 0.666 nan 8.310 nan 0.000 0.568 89 E N -0.086 120.166 120.200 0.086 0.000 2.465 89 E HA 0.202 4.563 4.350 0.019 0.000 0.191 89 E C 1.431 178.082 176.600 0.085 0.000 1.053 89 E CA 0.236 56.689 56.400 0.089 0.000 0.869 89 E CB 0.003 29.738 29.700 0.058 0.000 0.977 89 E HN 0.733 nan 8.360 nan 0.000 0.483 90 A N 1.056 123.925 122.820 0.080 0.000 2.132 90 A HA 0.196 4.528 4.320 0.019 0.000 0.213 90 A C 1.299 178.904 177.584 0.035 0.000 1.154 90 A CA 0.497 52.565 52.037 0.052 0.000 0.753 90 A CB 0.178 19.202 19.000 0.040 0.000 0.826 90 A HN 0.209 nan 8.150 nan 0.000 0.469 91 G N -0.790 108.042 108.800 0.054 0.000 2.462 91 G HA2 0.432 4.403 3.960 0.019 0.000 0.319 91 G HA3 0.432 4.403 3.960 0.019 0.000 0.319 91 G C -0.249 174.552 174.900 -0.164 0.000 1.171 91 G CA 0.146 45.203 45.100 -0.072 0.000 0.920 91 G HN 0.207 nan 8.290 nan 0.000 0.499 92 S N -0.189 115.336 115.700 -0.292 0.000 2.499 92 S HA 0.520 5.001 4.470 0.019 0.000 0.279 92 S C -0.502 173.799 174.600 -0.498 0.000 1.219 92 S CA -0.725 57.334 58.200 -0.235 0.000 1.062 92 S CB 0.166 63.285 63.200 -0.134 0.000 0.978 92 S HN 0.559 nan 8.310 nan 0.000 0.489 93 H N 3.064 122.134 119.070 0.001 0.000 2.894 93 H HA 0.570 5.137 4.556 0.019 0.000 0.368 93 H C -0.729 174.592 175.328 -0.012 0.000 1.181 93 H CA -0.655 55.358 56.048 -0.058 0.000 1.146 93 H CB 1.582 31.354 29.762 0.017 0.000 1.839 93 H HN 0.526 nan 8.280 nan 0.000 0.557 94 I N 2.412 123.007 120.570 0.042 0.000 2.533 94 I HA 0.304 4.485 4.170 0.019 0.000 0.290 94 I C -0.451 175.766 176.117 0.166 0.000 1.056 94 I CA -0.479 60.876 61.300 0.091 0.000 1.057 94 I CB 2.344 40.363 38.000 0.031 0.000 1.240 94 I HN 0.220 nan 8.210 nan 0.000 0.423 95 I N 5.422 126.150 120.570 0.262 0.000 2.474 95 I HA 0.394 4.575 4.170 0.019 0.000 0.294 95 I C -0.584 175.695 176.117 0.271 0.000 1.005 95 I CA -0.437 61.056 61.300 0.322 0.000 1.113 95 I CB 1.971 40.207 38.000 0.394 0.000 1.289 95 I HN 0.531 nan 8.210 nan 0.000 0.436 96 Q N 5.342 125.297 119.800 0.259 0.000 2.394 96 Q HA 0.643 4.995 4.340 0.019 0.000 0.273 96 Q C -0.976 175.182 176.000 0.264 0.000 1.089 96 Q CA -0.934 55.010 55.803 0.236 0.000 0.812 96 Q CB 3.439 32.296 28.738 0.198 0.000 1.353 96 Q HN 0.463 nan 8.270 nan 0.000 0.438 97 R N 2.362 122.998 120.500 0.228 0.000 2.651 97 R HA 0.626 4.978 4.340 0.019 0.000 0.278 97 R C -1.693 174.641 176.300 0.058 0.000 1.010 97 R CA -0.489 55.710 56.100 0.165 0.000 0.896 97 R CB 1.462 31.823 30.300 0.101 0.000 1.211 97 R HN 0.777 nan 8.270 nan 0.000 0.456 98 M N 3.109 122.736 119.600 0.044 0.000 2.267 98 M HA 0.480 4.972 4.480 0.019 0.000 0.289 98 M C -1.789 174.507 176.300 -0.007 0.000 1.043 98 M CA -0.969 54.226 55.300 -0.176 0.000 0.928 98 M CB 2.041 34.488 32.600 -0.256 0.000 1.613 98 M HN 0.643 nan 8.290 nan 0.000 0.450 99 Y N 0.355 120.535 120.300 -0.200 0.000 2.597 99 Y HA 0.991 5.552 4.550 0.018 0.000 0.340 99 Y C -0.519 175.431 175.900 0.084 0.000 1.097 99 Y CA -0.152 57.953 58.100 0.007 0.000 1.037 99 Y CB 1.556 40.041 38.460 0.042 0.000 1.305 99 Y HN 1.183 nan 8.280 nan 0.000 0.463 100 G N -0.368 108.596 108.800 0.274 0.000 2.351 100 G HA2 0.444 4.415 3.960 0.019 0.000 0.279 100 G HA3 0.444 4.415 3.960 0.019 0.000 0.279 100 G C -1.596 173.493 174.900 0.315 0.000 1.297 100 G CA -0.405 44.814 45.100 0.198 0.000 0.886 100 G HN 1.655 nan 8.290 nan 0.000 0.493 101 c N -1.144 117.591 118.600 0.225 0.000 3.090 101 c HA 0.897 5.479 4.570 0.019 0.000 0.305 101 c C -1.479 172.729 174.090 0.198 0.000 1.292 101 c CA -1.190 55.269 56.329 0.217 0.000 1.482 101 c CB 1.691 44.252 42.510 0.085 0.000 1.897 101 c HN 0.729 nan 8.230 nan 0.000 0.469 102 D N 1.032 121.555 120.400 0.205 0.000 2.362 102 D HA 0.679 5.330 4.640 0.019 0.000 0.247 102 D C -0.289 176.061 176.300 0.083 0.000 1.050 102 D CA -0.061 54.033 54.000 0.158 0.000 0.839 102 D CB 2.133 43.058 40.800 0.208 0.000 1.283 102 D HN 0.934 nan 8.370 nan 0.000 0.477 103 V N -1.011 118.944 119.914 0.068 0.000 2.914 103 V HA 0.986 5.118 4.120 0.019 0.000 0.314 103 V C 0.488 176.598 176.094 0.027 0.000 1.084 103 V CA -0.823 61.501 62.300 0.041 0.000 0.963 103 V CB 1.641 33.489 31.823 0.041 0.000 1.025 103 V HN 0.470 nan 8.190 nan 0.000 0.432 104 G N 1.384 110.189 108.800 0.008 0.000 2.535 104 G HA2 0.574 4.546 3.960 0.019 0.000 0.303 104 G HA3 0.574 4.546 3.960 0.019 0.000 0.303 104 G C -1.829 173.073 174.900 0.003 0.000 1.237 104 G CA -1.387 43.706 45.100 -0.011 0.000 0.986 104 G HN 0.625 nan 8.290 nan 0.000 0.494 105 P HA -0.110 nan 4.420 nan 0.000 0.217 105 P C 1.285 178.596 177.300 0.018 0.000 1.148 105 P CA 1.560 64.665 63.100 0.008 0.000 0.828 105 P CB 0.175 31.868 31.700 -0.011 0.000 0.783 106 D N -1.985 118.417 120.400 0.004 0.000 2.349 106 D HA 0.008 4.660 4.640 0.019 0.000 0.224 106 D C 1.388 177.687 176.300 -0.002 0.000 1.029 106 D CA 0.910 54.910 54.000 -0.001 0.000 0.879 106 D CB -0.816 39.980 40.800 -0.008 0.000 0.906 106 D HN 0.230 nan 8.370 nan 0.000 0.528 107 G N 1.052 109.856 108.800 0.008 0.000 2.162 107 G HA2 -0.344 3.627 3.960 0.019 0.000 0.260 107 G HA3 -0.344 3.627 3.960 0.019 0.000 0.260 107 G C 0.291 175.184 174.900 -0.011 0.000 0.976 107 G CA 0.196 45.297 45.100 0.001 0.000 0.655 107 G HN 0.573 nan 8.290 nan 0.000 0.533 108 R N -0.223 120.270 120.500 -0.011 0.000 2.459 108 R HA 0.581 4.932 4.340 0.019 0.000 0.281 108 R C 0.697 176.987 176.300 -0.017 0.000 1.050 108 R CA -0.902 55.187 56.100 -0.019 0.000 1.055 108 R CB 0.397 30.685 30.300 -0.020 0.000 1.045 108 R HN 0.316 nan 8.270 nan 0.000 0.495 109 L N 4.783 125.991 121.223 -0.025 0.000 2.601 109 L HA -0.043 4.308 4.340 0.019 0.000 0.277 109 L C 0.178 177.034 176.870 -0.023 0.000 1.219 109 L CA 0.889 55.715 54.840 -0.024 0.000 0.915 109 L CB 0.437 42.473 42.059 -0.039 0.000 1.160 109 L HN 0.782 nan 8.230 nan 0.000 0.494 110 L N 4.213 125.429 121.223 -0.012 0.000 2.286 110 L HA 0.320 4.672 4.340 0.019 0.000 0.203 110 L C 0.969 177.811 176.870 -0.048 0.000 1.068 110 L CA 0.087 54.916 54.840 -0.019 0.000 0.811 110 L CB 0.004 42.065 42.059 0.004 0.000 0.989 110 L HN 0.607 nan 8.230 nan 0.000 0.467 111 R N -1.006 119.459 120.500 -0.057 0.000 2.634 111 R HA 0.459 4.811 4.340 0.019 0.000 0.263 111 R C -1.206 174.968 176.300 -0.210 0.000 1.060 111 R CA -0.342 55.646 56.100 -0.186 0.000 0.898 111 R CB 2.200 32.329 30.300 -0.286 0.000 1.253 111 R HN 0.069 nan 8.270 nan 0.000 0.461 112 G N 1.358 109.974 108.800 -0.306 0.000 2.432 112 G HA2 0.682 4.653 3.960 0.019 0.000 0.331 112 G HA3 0.682 4.653 3.960 0.019 0.000 0.331 112 G C -1.655 173.050 174.900 -0.325 0.000 1.170 112 G CA -0.198 44.811 45.100 -0.151 0.000 0.943 112 G HN 0.339 nan 8.290 nan 0.000 0.483 113 Y N -0.728 119.623 120.300 0.086 0.000 2.524 113 Y HA 0.583 5.144 4.550 0.019 0.000 0.347 113 Y C -0.706 175.292 175.900 0.163 0.000 1.005 113 Y CA -1.124 57.033 58.100 0.094 0.000 1.025 113 Y CB 3.238 41.740 38.460 0.071 0.000 1.275 113 Y HN 0.615 nan 8.280 nan 0.000 0.460 114 D N 1.433 122.026 120.400 0.321 0.000 2.419 114 D HA 0.256 4.907 4.640 0.019 0.000 0.219 114 D C -1.668 174.829 176.300 0.329 0.000 1.349 114 D CA -0.205 53.982 54.000 0.311 0.000 0.964 114 D CB 0.942 41.892 40.800 0.249 0.000 1.463 114 D HN 0.580 nan 8.370 nan 0.000 0.573 115 Q N 2.530 122.515 119.800 0.308 0.000 2.389 115 Q HA 0.478 4.829 4.340 0.019 0.000 0.277 115 Q C -1.651 174.540 176.000 0.319 0.000 1.082 115 Q CA -0.804 55.189 55.803 0.318 0.000 0.810 115 Q CB 1.932 30.826 28.738 0.259 0.000 1.374 115 Q HN 0.430 nan 8.270 nan 0.000 0.422 116 D N 0.971 121.594 120.400 0.371 0.000 2.527 116 D HA 0.702 5.353 4.640 0.019 0.000 0.233 116 D C -1.380 175.148 176.300 0.379 0.000 1.063 116 D CA -0.410 53.823 54.000 0.387 0.000 0.880 116 D CB 2.105 43.197 40.800 0.486 0.000 1.457 116 D HN 0.589 nan 8.370 nan 0.000 0.475 117 A N 1.194 124.213 122.820 0.332 0.000 2.498 117 A HA 0.567 4.899 4.320 0.019 0.000 0.298 117 A C -1.963 175.802 177.584 0.302 0.000 1.075 117 A CA -0.642 51.581 52.037 0.311 0.000 0.714 117 A CB 1.858 20.994 19.000 0.226 0.000 1.299 117 A HN 0.508 nan 8.150 nan 0.000 0.407 118 Y N 1.133 121.505 120.300 0.119 0.000 2.338 118 Y HA 0.446 5.007 4.550 0.019 0.000 0.333 118 Y C -0.319 175.600 175.900 0.031 0.000 0.968 118 Y CA -0.974 57.140 58.100 0.023 0.000 1.123 118 Y CB 1.190 39.608 38.460 -0.071 0.000 1.165 118 Y HN 0.879 nan 8.280 nan 0.000 0.452 119 D N 4.558 124.731 120.400 -0.378 0.000 2.708 119 D HA -0.189 4.462 4.640 0.019 0.000 0.236 119 D C 1.234 177.467 176.300 -0.112 0.000 1.146 119 D CA 1.985 55.797 54.000 -0.313 0.000 0.662 119 D CB -1.141 39.373 40.800 -0.476 0.000 1.059 119 D HN 1.270 nan 8.370 nan 0.000 0.428 120 G N -0.925 107.863 108.800 -0.020 0.000 2.205 120 G HA2 -0.374 3.597 3.960 0.019 0.000 0.261 120 G HA3 -0.374 3.597 3.960 0.019 0.000 0.261 120 G C 0.327 175.261 174.900 0.058 0.000 0.980 120 G CA 0.853 45.968 45.100 0.025 0.000 0.632 120 G HN 0.508 nan 8.290 nan 0.000 0.533 121 K N 0.916 121.361 120.400 0.075 0.000 2.156 121 K HA 0.449 4.780 4.320 0.019 0.000 0.254 121 K C -0.663 176.049 176.600 0.186 0.000 0.950 121 K CA -1.059 55.294 56.287 0.110 0.000 0.849 121 K CB 1.115 33.669 32.500 0.091 0.000 1.100 121 K HN 0.050 nan 8.250 nan 0.000 0.434 122 D N 1.373 121.878 120.400 0.175 0.000 2.525 122 D HA -0.114 4.538 4.640 0.019 0.000 0.235 122 D C 0.028 176.501 176.300 0.288 0.000 1.137 122 D CA 0.729 54.856 54.000 0.213 0.000 0.868 122 D CB 0.378 41.273 40.800 0.159 0.000 1.180 122 D HN 0.490 nan 8.370 nan 0.000 0.465 123 Y N 2.287 122.695 120.300 0.180 0.000 2.808 123 Y HA 0.402 4.963 4.550 0.019 0.000 0.244 123 Y C 0.134 176.112 175.900 0.129 0.000 1.033 123 Y CA 0.047 58.254 58.100 0.178 0.000 1.415 123 Y CB 0.567 39.151 38.460 0.207 0.000 1.420 123 Y HN 0.426 nan 8.280 nan 0.000 0.484 124 I N 0.580 121.261 120.570 0.185 0.000 2.913 124 I HA 0.677 4.859 4.170 0.019 0.000 0.302 124 I C -1.865 174.452 176.117 0.333 0.000 1.246 124 I CA -1.066 60.297 61.300 0.106 0.000 1.010 124 I CB 2.155 40.092 38.000 -0.105 0.000 1.259 124 I HN 0.212 nan 8.210 nan 0.000 0.434 125 A N 5.677 128.735 122.820 0.396 0.000 2.520 125 A HA 0.621 4.953 4.320 0.019 0.000 0.298 125 A C -1.824 176.028 177.584 0.448 0.000 1.051 125 A CA -0.509 51.780 52.037 0.420 0.000 0.690 125 A CB 1.636 20.796 19.000 0.266 0.000 1.281 125 A HN 0.640 nan 8.150 nan 0.000 0.402 126 L N 2.103 123.503 121.223 0.295 0.000 2.367 126 L HA 0.319 4.670 4.340 0.019 0.000 0.275 126 L C 0.079 176.877 176.870 -0.120 0.000 1.129 126 L CA -0.042 54.678 54.840 -0.201 0.000 0.839 126 L CB 0.131 41.977 42.059 -0.355 0.000 1.133 126 L HN 0.706 nan 8.230 nan 0.000 0.453 127 N N 3.060 121.647 118.700 -0.189 0.000 2.399 127 N HA -0.019 4.733 4.740 0.019 0.000 0.250 127 N C 0.702 176.124 175.510 -0.147 0.000 1.272 127 N CA -0.072 52.911 53.050 -0.113 0.000 0.928 127 N CB 0.514 38.944 38.487 -0.095 0.000 1.158 127 N HN 0.734 nan 8.380 nan 0.000 0.463 128 E N 0.176 120.304 120.200 -0.120 0.000 2.267 128 E HA -0.218 4.143 4.350 0.019 0.000 0.197 128 E C 0.185 176.700 176.600 -0.142 0.000 0.998 128 E CA 1.169 57.478 56.400 -0.151 0.000 0.830 128 E CB 0.077 29.700 29.700 -0.128 0.000 0.751 128 E HN 0.554 nan 8.360 nan 0.000 0.491 129 D N 0.048 120.372 120.400 -0.126 0.000 2.371 129 D HA -0.163 4.488 4.640 0.019 0.000 0.221 129 D C 1.014 177.233 176.300 -0.136 0.000 0.986 129 D CA 0.361 54.293 54.000 -0.114 0.000 0.899 129 D CB -0.381 40.362 40.800 -0.094 0.000 0.902 129 D HN 0.349 nan 8.370 nan 0.000 0.530 130 L N -0.285 120.830 121.223 -0.180 0.000 4.001 130 L HA -0.271 4.081 4.340 0.019 0.000 0.413 130 L C 0.686 177.421 176.870 -0.223 0.000 1.185 130 L CA 0.717 55.434 54.840 -0.207 0.000 0.963 130 L CB -2.573 39.405 42.059 -0.136 0.000 1.976 130 L HN 0.414 nan 8.230 nan 0.000 0.939 131 S N -3.621 111.932 115.700 -0.245 0.000 2.684 131 S HA 0.261 4.743 4.470 0.019 0.000 0.268 131 S C 0.375 174.835 174.600 -0.235 0.000 1.075 131 S CA 0.272 58.353 58.200 -0.198 0.000 1.184 131 S CB 0.972 64.110 63.200 -0.103 0.000 1.129 131 S HN 0.489 nan 8.310 nan 0.000 0.630 132 S N -0.317 115.191 115.700 -0.319 0.000 2.667 132 S HA 0.855 5.337 4.470 0.019 0.000 0.292 132 S C -1.578 172.783 174.600 -0.397 0.000 1.126 132 S CA -0.912 57.145 58.200 -0.239 0.000 0.881 132 S CB 0.803 63.962 63.200 -0.068 0.000 1.132 132 S HN 0.459 nan 8.310 nan 0.000 0.492 133 W N -0.121 121.214 121.300 0.057 0.000 2.799 133 W HA 0.656 5.327 4.660 0.018 0.000 0.349 133 W C -0.589 175.948 176.519 0.030 0.000 1.100 133 W CA -0.629 56.757 57.345 0.068 0.000 1.174 133 W CB 1.934 31.452 29.460 0.097 0.000 1.427 133 W HN 0.587 nan 8.180 nan 0.000 0.547 134 T N 2.097 116.828 114.554 0.295 0.000 2.864 134 T HA 0.626 4.987 4.350 0.019 0.000 0.299 134 T C -0.487 174.279 174.700 0.109 0.000 1.011 134 T CA -0.460 61.733 62.100 0.153 0.000 0.975 134 T CB 0.639 69.575 68.868 0.114 0.000 0.962 134 T HN 0.504 nan 8.240 nan 0.000 0.448 135 A N 2.106 124.940 122.820 0.022 0.000 2.301 135 A HA 0.780 5.111 4.320 0.019 0.000 0.312 135 A C 1.333 178.878 177.584 -0.064 0.000 1.182 135 A CA -0.479 51.501 52.037 -0.095 0.000 0.826 135 A CB 0.564 19.454 19.000 -0.182 0.000 1.134 135 A HN 0.940 nan 8.150 nan 0.000 0.501 136 A N 1.887 124.664 122.820 -0.073 0.000 2.016 136 A HA 0.318 4.649 4.320 0.019 0.000 0.217 136 A C 0.599 178.186 177.584 0.005 0.000 1.162 136 A CA 1.697 53.736 52.037 0.003 0.000 0.662 136 A CB -0.369 18.670 19.000 0.065 0.000 0.812 136 A HN 0.957 nan 8.150 nan 0.000 0.450 137 D N -4.858 115.517 120.400 -0.042 0.000 2.759 137 D HA 0.263 4.915 4.640 0.019 0.000 0.321 137 D C 0.598 176.836 176.300 -0.104 0.000 1.267 137 D CA 0.239 54.229 54.000 -0.017 0.000 0.933 137 D CB -0.130 40.731 40.800 0.100 0.000 1.431 137 D HN -0.049 nan 8.370 nan 0.000 0.504 138 T N -3.196 111.301 114.554 -0.096 0.000 2.929 138 T HA 0.021 4.383 4.350 0.019 0.000 0.271 138 T C 1.743 176.273 174.700 -0.283 0.000 1.085 138 T CA 1.168 63.168 62.100 -0.166 0.000 1.125 138 T CB -0.522 68.267 68.868 -0.131 0.000 0.874 138 T HN 0.552 nan 8.240 nan 0.000 0.494 139 A N 1.767 124.399 122.820 -0.312 0.000 1.874 139 A HA 0.513 4.844 4.320 0.019 0.000 0.214 139 A C 2.800 180.116 177.584 -0.447 0.000 1.189 139 A CA 1.315 53.061 52.037 -0.485 0.000 0.615 139 A CB -1.311 17.273 19.000 -0.694 0.000 0.830 139 A HN 0.676 nan 8.150 nan 0.000 0.443 140 A N -0.552 121.976 122.820 -0.487 0.000 1.972 140 A HA -0.182 4.150 4.320 0.019 0.000 0.219 140 A C 2.049 179.295 177.584 -0.564 0.000 1.169 140 A CA 1.519 53.036 52.037 -0.867 0.000 0.635 140 A CB -0.546 17.827 19.000 -1.044 0.000 0.810 140 A HN 0.656 nan 8.150 nan 0.000 0.446 141 Q N -0.553 119.009 119.800 -0.397 0.000 2.226 141 Q HA -0.125 4.227 4.340 0.019 0.000 0.204 141 Q C 1.818 177.611 176.000 -0.345 0.000 0.975 141 Q CA 1.027 56.646 55.803 -0.307 0.000 0.866 141 Q CB -0.255 28.353 28.738 -0.218 0.000 0.915 141 Q HN 0.615 nan 8.270 nan 0.000 0.440 142 I N 0.341 120.651 120.570 -0.432 0.000 2.252 142 I HA -0.198 3.983 4.170 0.019 0.000 0.245 142 I C 2.082 177.954 176.117 -0.408 0.000 1.102 142 I CA 1.458 62.482 61.300 -0.460 0.000 1.385 142 I CB -1.366 36.163 38.000 -0.786 0.000 1.064 142 I HN 0.171 nan 8.210 nan 0.000 0.414 143 T N 0.385 114.665 114.554 -0.456 0.000 2.821 143 T HA -0.215 4.147 4.350 0.019 0.000 0.267 143 T C 1.866 176.051 174.700 -0.857 0.000 1.046 143 T CA 1.283 62.999 62.100 -0.640 0.000 1.139 143 T CB -0.184 68.245 68.868 -0.732 0.000 0.871 143 T HN 0.369 nan 8.240 nan 0.000 0.454 144 Q N 0.956 120.355 119.800 -0.667 0.000 2.061 144 Q HA -0.174 4.177 4.340 0.019 0.000 0.204 144 Q C 2.432 178.254 176.000 -0.297 0.000 0.984 144 Q CA 1.493 56.983 55.803 -0.522 0.000 0.846 144 Q CB -0.046 28.514 28.738 -0.296 0.000 0.902 144 Q HN 0.454 nan 8.270 nan 0.000 0.421 145 R N 0.113 120.474 120.500 -0.231 0.000 2.091 145 R HA -0.136 4.215 4.340 0.019 0.000 0.238 145 R C 2.415 178.666 176.300 -0.082 0.000 1.136 145 R CA 1.736 57.762 56.100 -0.124 0.000 0.959 145 R CB -0.135 30.088 30.300 -0.128 0.000 0.856 145 R HN 0.220 nan 8.270 nan 0.000 0.437 146 K N -0.558 119.764 120.400 -0.131 0.000 2.057 146 K HA -0.147 4.184 4.320 0.019 0.000 0.206 146 K C 1.833 178.521 176.600 0.147 0.000 1.050 146 K CA 1.211 57.487 56.287 -0.018 0.000 0.935 146 K CB -0.059 32.416 32.500 -0.042 0.000 0.715 146 K HN 0.216 nan 8.250 nan 0.000 0.439 147 W N 1.831 123.013 121.300 -0.197 0.000 2.436 147 W HA -0.030 4.642 4.660 0.020 0.000 0.284 147 W C 1.711 178.208 176.519 -0.036 0.000 1.225 147 W CA 0.458 57.679 57.345 -0.206 0.000 1.271 147 W CB -0.588 28.526 29.460 -0.578 0.000 1.114 147 W HN 0.205 nan 8.180 nan 0.000 0.559 148 E N -0.029 120.285 120.200 0.190 0.000 2.072 148 E HA -0.099 4.262 4.350 0.019 0.000 0.190 148 E C 2.330 179.015 176.600 0.142 0.000 0.982 148 E CA 1.310 57.839 56.400 0.215 0.000 0.803 148 E CB -0.396 29.399 29.700 0.159 0.000 0.755 148 E HN 0.100 nan 8.360 nan 0.000 0.453 149 A N 1.211 124.089 122.820 0.097 0.000 2.015 149 A HA -0.017 4.315 4.320 0.019 0.000 0.219 149 A C 2.184 179.811 177.584 0.072 0.000 1.163 149 A CA 1.483 53.560 52.037 0.067 0.000 0.646 149 A CB -0.235 18.790 19.000 0.041 0.000 0.806 149 A HN 0.249 nan 8.150 nan 0.000 0.448 150 A N -1.693 121.184 122.820 0.095 0.000 2.345 150 A HA 0.350 4.681 4.320 0.019 0.000 0.225 150 A C 0.810 178.435 177.584 0.068 0.000 1.243 150 A CA -0.147 51.931 52.037 0.069 0.000 0.875 150 A CB -0.063 18.973 19.000 0.060 0.000 0.929 150 A HN 0.292 nan 8.150 nan 0.000 0.502 151 R N -1.113 119.451 120.500 0.108 0.000 3.333 151 R HA -0.150 4.202 4.340 0.019 0.000 0.256 151 R C 0.755 177.121 176.300 0.109 0.000 1.010 151 R CA 0.787 56.955 56.100 0.112 0.000 0.680 151 R CB -2.760 27.579 30.300 0.065 0.000 1.102 151 R HN 0.364 nan 8.270 nan 0.000 0.440 152 V N -0.330 119.680 119.914 0.160 0.000 2.453 152 V HA -0.225 3.906 4.120 0.019 0.000 0.247 152 V C 2.574 178.786 176.094 0.197 0.000 1.048 152 V CA 2.195 64.552 62.300 0.094 0.000 1.049 152 V CB -0.362 31.399 31.823 -0.104 0.000 0.672 152 V HN 0.630 nan 8.190 nan 0.000 0.457 153 A N 0.061 123.089 122.820 0.346 0.000 1.940 153 A HA -0.254 4.077 4.320 0.019 0.000 0.219 153 A C 2.094 179.675 177.584 -0.006 0.000 1.176 153 A CA 2.047 54.115 52.037 0.052 0.000 0.631 153 A CB -0.459 18.449 19.000 -0.153 0.000 0.814 153 A HN 0.554 nan 8.150 nan 0.000 0.446 154 E N -0.015 120.205 120.200 0.034 0.000 2.110 154 E HA -0.176 4.186 4.350 0.019 0.000 0.193 154 E C 2.221 178.830 176.600 0.015 0.000 0.988 154 E CA 1.532 57.940 56.400 0.013 0.000 0.804 154 E CB -0.245 29.469 29.700 0.023 0.000 0.745 154 E HN 0.779 nan 8.360 nan 0.000 0.458 155 Q N -0.208 119.604 119.800 0.019 0.000 2.123 155 Q HA -0.022 4.330 4.340 0.019 0.000 0.199 155 Q C 2.217 178.238 176.000 0.034 0.000 0.966 155 Q CA 0.762 56.573 55.803 0.013 0.000 0.845 155 Q CB -0.031 28.697 28.738 -0.018 0.000 0.907 155 Q HN 0.284 nan 8.270 nan 0.000 0.439 156 L N 0.372 121.610 121.223 0.024 0.000 2.056 156 L HA -0.166 4.186 4.340 0.019 0.000 0.207 156 L C 2.697 179.631 176.870 0.106 0.000 1.078 156 L CA 1.045 55.924 54.840 0.064 0.000 0.749 156 L CB -0.331 41.739 42.059 0.017 0.000 0.901 156 L HN 0.195 nan 8.230 nan 0.000 0.433 157 R N 0.344 120.860 120.500 0.027 0.000 2.091 157 R HA -0.218 4.134 4.340 0.019 0.000 0.238 157 R C 2.282 178.596 176.300 0.024 0.000 1.136 157 R CA 1.614 57.716 56.100 0.003 0.000 0.959 157 R CB -0.272 30.009 30.300 -0.032 0.000 0.856 157 R HN 0.343 nan 8.270 nan 0.000 0.437 158 A N 0.138 122.983 122.820 0.041 0.000 1.908 158 A HA -0.235 4.097 4.320 0.019 0.000 0.218 158 A C 2.030 179.655 177.584 0.068 0.000 1.181 158 A CA 1.487 53.550 52.037 0.042 0.000 0.627 158 A CB -0.898 18.129 19.000 0.046 0.000 0.818 158 A HN 0.668 nan 8.150 nan 0.000 0.445 159 Y N 0.513 120.817 120.300 0.008 0.000 2.163 159 Y HA -0.116 4.445 4.550 0.018 0.000 0.288 159 Y C 1.903 177.838 175.900 0.058 0.000 1.136 159 Y CA 1.798 59.919 58.100 0.035 0.000 1.147 159 Y CB -0.421 38.062 38.460 0.039 0.000 0.987 159 Y HN 0.189 nan 8.280 nan 0.000 0.509 160 L N 0.176 121.338 121.223 -0.102 0.000 2.083 160 L HA -0.201 4.150 4.340 0.019 0.000 0.209 160 L C 2.119 178.893 176.870 -0.160 0.000 1.083 160 L CA 1.845 56.585 54.840 -0.166 0.000 0.752 160 L CB -0.491 41.584 42.059 0.027 0.000 0.899 160 L HN 0.309 nan 8.230 nan 0.000 0.433 161 E N -0.691 119.448 120.200 -0.103 0.000 2.385 161 E HA 0.003 4.364 4.350 0.019 0.000 0.194 161 E C 1.661 178.206 176.600 -0.092 0.000 1.013 161 E CA 0.482 56.833 56.400 -0.082 0.000 0.866 161 E CB 0.243 29.913 29.700 -0.051 0.000 0.832 161 E HN 0.537 nan 8.360 nan 0.000 0.500 162 G N 0.930 109.659 108.800 -0.118 0.000 2.508 162 G HA2 -0.025 3.947 3.960 0.019 0.000 0.217 162 G HA3 -0.025 3.947 3.960 0.019 0.000 0.217 162 G C 1.053 175.871 174.900 -0.135 0.000 2.004 162 G CA -0.307 44.736 45.100 -0.095 0.000 0.750 162 G HN 0.086 nan 8.290 nan 0.000 0.730 163 L N 0.934 122.082 121.223 -0.126 0.000 2.081 163 L HA -0.107 4.244 4.340 0.019 0.000 0.212 163 L C 2.715 179.462 176.870 -0.205 0.000 1.080 163 L CA 2.047 56.831 54.840 -0.093 0.000 0.754 163 L CB -0.818 41.297 42.059 0.093 0.000 0.893 163 L HN 0.389 nan 8.230 nan 0.000 0.433 164 c N -1.292 116.989 118.600 -0.531 0.000 2.442 164 c HA -0.153 4.428 4.570 0.019 0.000 0.279 164 c C 2.868 176.856 174.090 -0.170 0.000 1.237 164 c CA 1.508 57.591 56.329 -0.411 0.000 1.722 164 c CB -0.967 41.202 42.510 -0.568 0.000 2.056 164 c HN 0.588 nan 8.230 nan 0.000 0.469 165 V N -0.560 119.255 119.914 -0.164 0.000 2.548 165 V HA -0.105 4.027 4.120 0.019 0.000 0.249 165 V C 2.118 178.140 176.094 -0.120 0.000 1.055 165 V CA 2.257 64.494 62.300 -0.106 0.000 1.065 165 V CB -1.154 30.619 31.823 -0.083 0.000 0.681 165 V HN 0.611 nan 8.190 nan 0.000 0.462 166 E N 2.050 122.174 120.200 -0.127 0.000 2.047 166 E HA -0.152 4.210 4.350 0.019 0.000 0.191 166 E C 2.486 178.971 176.600 -0.192 0.000 0.987 166 E CA 1.823 58.149 56.400 -0.123 0.000 0.799 166 E CB -0.280 29.367 29.700 -0.088 0.000 0.752 166 E HN 0.857 nan 8.360 nan 0.000 0.449 167 S N 1.134 116.695 115.700 -0.231 0.000 2.368 167 S HA -0.139 4.343 4.470 0.019 0.000 0.224 167 S C 2.090 176.204 174.600 -0.811 0.000 1.029 167 S CA 0.679 58.587 58.200 -0.486 0.000 0.988 167 S CB -0.344 62.678 63.200 -0.297 0.000 0.838 167 S HN 0.157 nan 8.310 nan 0.000 0.462 168 L N 1.865 122.845 121.223 -0.404 0.000 2.046 168 L HA 0.109 4.460 4.340 0.019 0.000 0.208 168 L C 2.642 179.359 176.870 -0.255 0.000 1.077 168 L CA 1.742 56.430 54.840 -0.254 0.000 0.747 168 L CB -0.933 41.081 42.059 -0.076 0.000 0.896 168 L HN 0.242 nan 8.230 nan 0.000 0.432 169 R N -0.689 119.681 120.500 -0.217 0.000 2.091 169 R HA -0.199 4.153 4.340 0.019 0.000 0.238 169 R C 2.592 178.778 176.300 -0.190 0.000 1.136 169 R CA 1.864 57.863 56.100 -0.168 0.000 0.959 169 R CB -0.292 29.934 30.300 -0.123 0.000 0.856 169 R HN 0.395 nan 8.270 nan 0.000 0.437 170 R N -0.931 119.424 120.500 -0.242 0.000 2.075 170 R HA -0.165 4.186 4.340 0.019 0.000 0.232 170 R C 1.737 177.972 176.300 -0.109 0.000 1.126 170 R CA 1.596 57.590 56.100 -0.177 0.000 0.963 170 R CB -0.274 29.916 30.300 -0.184 0.000 0.858 170 R HN 0.250 nan 8.270 nan 0.000 0.435 171 Y N 0.899 121.085 120.300 -0.190 0.000 2.224 171 Y HA -0.143 4.417 4.550 0.017 0.000 0.289 171 Y C 2.110 177.643 175.900 -0.611 0.000 1.146 171 Y CA 0.704 58.581 58.100 -0.371 0.000 1.182 171 Y CB -0.662 37.522 38.460 -0.460 0.000 0.983 171 Y HN 0.059 nan 8.280 nan 0.000 0.524 172 L N -0.403 120.618 121.223 -0.335 0.000 2.131 172 L HA -0.188 4.164 4.340 0.019 0.000 0.210 172 L C 2.479 179.163 176.870 -0.311 0.000 1.092 172 L CA 1.587 56.176 54.840 -0.418 0.000 0.759 172 L CB -0.340 41.485 42.059 -0.389 0.000 0.903 172 L HN 0.122 nan 8.230 nan 0.000 0.435 173 E N 0.608 120.685 120.200 -0.205 0.000 2.028 173 E HA -0.169 4.192 4.350 0.019 0.000 0.190 173 E C 1.913 178.446 176.600 -0.112 0.000 0.984 173 E CA 1.322 57.643 56.400 -0.131 0.000 0.800 173 E CB -0.069 29.580 29.700 -0.085 0.000 0.758 173 E HN 0.281 nan 8.360 nan 0.000 0.448 174 N N -0.173 118.475 118.700 -0.086 0.000 2.223 174 N HA -0.069 4.683 4.740 0.019 0.000 0.185 174 N C 1.253 176.734 175.510 -0.048 0.000 1.016 174 N CA 1.457 54.504 53.050 -0.006 0.000 0.863 174 N CB -0.383 38.174 38.487 0.117 0.000 0.983 174 N HN 0.282 nan 8.380 nan 0.000 0.429 175 G N 0.709 109.314 108.800 -0.325 0.000 3.605 175 G HA2 0.016 3.987 3.960 0.019 0.000 0.277 175 G HA3 0.016 3.987 3.960 0.019 0.000 0.277 175 G C 1.146 175.834 174.900 -0.354 0.000 1.093 175 G CA -0.263 44.537 45.100 -0.500 0.000 0.821 175 G HN 0.362 nan 8.290 nan 0.000 0.532 176 K N 0.648 120.913 120.400 -0.225 0.000 2.218 176 K HA -0.172 4.159 4.320 0.019 0.000 0.205 176 K C 1.723 178.268 176.600 -0.091 0.000 1.046 176 K CA 1.515 57.708 56.287 -0.157 0.000 0.933 176 K CB -0.146 32.292 32.500 -0.103 0.000 0.728 176 K HN 0.403 nan 8.250 nan 0.000 0.454 177 E N 1.353 121.516 120.200 -0.062 0.000 2.153 177 E HA -0.190 4.172 4.350 0.019 0.000 0.194 177 E C 1.345 177.930 176.600 -0.025 0.000 0.988 177 E CA 1.936 58.322 56.400 -0.023 0.000 0.811 177 E CB 0.095 29.797 29.700 0.003 0.000 0.746 177 E HN 0.652 nan 8.360 nan 0.000 0.466 178 T N -2.172 112.350 114.554 -0.053 0.000 3.098 178 T HA 0.135 4.496 4.350 0.019 0.000 0.246 178 T C 2.046 176.688 174.700 -0.097 0.000 0.983 178 T CA -0.068 61.989 62.100 -0.072 0.000 1.094 178 T CB -0.544 68.305 68.868 -0.033 0.000 1.035 178 T HN 0.079 nan 8.240 nan 0.000 0.456 179 L N 0.915 122.049 121.223 -0.147 0.000 2.131 179 L HA 0.024 4.376 4.340 0.019 0.000 0.210 179 L C 2.322 179.196 176.870 0.006 0.000 1.092 179 L CA 1.341 56.114 54.840 -0.112 0.000 0.759 179 L CB -0.584 41.243 42.059 -0.386 0.000 0.903 179 L HN 0.372 nan 8.230 nan 0.000 0.435 180 Q N -0.331 119.452 119.800 -0.029 0.000 2.201 180 Q HA 0.150 4.502 4.340 0.019 0.000 0.217 180 Q C 0.166 176.227 176.000 0.102 0.000 0.860 180 Q CA -0.103 55.739 55.803 0.064 0.000 0.984 180 Q CB 0.641 29.374 28.738 -0.008 0.000 1.095 180 Q HN 0.240 nan 8.270 nan 0.000 0.477 181 R N 0.883 121.451 120.500 0.115 0.000 2.393 181 R HA 0.583 4.935 4.340 0.019 0.000 0.315 181 R C -1.394 175.041 176.300 0.225 0.000 0.952 181 R CA -0.226 55.948 56.100 0.124 0.000 0.842 181 R CB 1.195 31.535 30.300 0.067 0.000 1.163 181 R HN 0.058 nan 8.270 nan 0.000 0.450 182 A N 3.991 126.951 122.820 0.234 0.000 2.290 182 A HA 0.334 4.665 4.320 0.019 0.000 0.310 182 A C -0.953 176.819 177.584 0.313 0.000 1.202 182 A CA -0.688 51.547 52.037 0.330 0.000 0.837 182 A CB 0.783 19.921 19.000 0.230 0.000 1.139 182 A HN 0.728 nan 8.150 nan 0.000 0.509 183 D N 4.432 125.071 120.400 0.399 0.000 2.329 183 D HA 0.377 5.028 4.640 0.019 0.000 0.232 183 D C -2.451 174.018 176.300 0.281 0.000 1.088 183 D CA -0.983 53.191 54.000 0.289 0.000 0.835 183 D CB 1.654 42.608 40.800 0.257 0.000 1.078 183 D HN 0.329 nan 8.370 nan 0.000 0.495 184 P HA 0.167 nan 4.420 nan 0.000 0.272 184 P C -2.598 174.726 177.300 0.040 0.000 1.230 184 P CA -1.233 61.934 63.100 0.112 0.000 0.788 184 P CB 0.234 32.009 31.700 0.125 0.000 0.949 185 P HA 0.221 nan 4.420 nan 0.000 0.278 185 P C -0.638 176.716 177.300 0.090 0.000 1.238 185 P CA -0.163 62.965 63.100 0.047 0.000 0.794 185 P CB 0.870 32.451 31.700 -0.198 0.000 0.955 186 K N 1.388 121.884 120.400 0.159 0.000 2.211 186 K HA 0.452 4.784 4.320 0.019 0.000 0.275 186 K C 0.447 177.165 176.600 0.196 0.000 1.024 186 K CA -0.362 56.009 56.287 0.140 0.000 0.887 186 K CB 0.906 33.481 32.500 0.125 0.000 1.084 186 K HN 0.502 nan 8.250 nan 0.000 0.463 187 T N -0.032 114.627 114.554 0.175 0.000 2.907 187 T HA 0.514 4.875 4.350 0.019 0.000 0.292 187 T C -0.747 174.130 174.700 0.295 0.000 1.043 187 T CA -0.910 61.322 62.100 0.221 0.000 1.003 187 T CB 1.493 70.419 68.868 0.097 0.000 1.084 187 T HN 0.818 nan 8.240 nan 0.000 0.483 188 H N -0.761 118.410 119.070 0.168 0.000 3.037 188 H HA 0.573 5.140 4.556 0.019 0.000 0.336 188 H C -2.253 173.243 175.328 0.279 0.000 1.323 188 H CA -0.897 55.256 56.048 0.176 0.000 1.159 188 H CB 0.930 30.769 29.762 0.128 0.000 1.882 188 H HN 0.587 nan 8.280 nan 0.000 0.535 189 V N 2.480 122.540 119.914 0.244 0.000 2.459 189 V HA 0.412 4.543 4.120 0.019 0.000 0.295 189 V C 0.528 176.850 176.094 0.381 0.000 1.029 189 V CA -0.195 62.275 62.300 0.283 0.000 0.874 189 V CB 1.502 33.578 31.823 0.422 0.000 0.985 189 V HN 1.008 nan 8.190 nan 0.000 0.438 190 T N 0.658 115.312 114.554 0.167 0.000 2.943 190 T HA 0.513 4.874 4.350 0.019 0.000 0.284 190 T C -0.609 173.859 174.700 -0.386 0.000 1.015 190 T CA -0.612 61.486 62.100 -0.003 0.000 1.042 190 T CB 1.708 70.504 68.868 -0.120 0.000 1.055 190 T HN 0.699 nan 8.240 nan 0.000 0.500 191 H N 0.938 119.550 119.070 -0.763 0.000 2.646 191 H HA 0.337 4.905 4.556 0.019 0.000 0.328 191 H C -1.299 173.811 175.328 -0.363 0.000 0.998 191 H CA -0.516 54.974 56.048 -0.931 0.000 1.225 191 H CB 0.650 29.278 29.762 -1.889 0.000 1.457 191 H HN 0.880 nan 8.280 nan 0.000 0.505 192 H N 6.144 124.973 119.070 -0.402 0.000 2.991 192 H HA 0.238 4.806 4.556 0.019 0.000 0.304 192 H C -2.464 172.716 175.328 -0.247 0.000 1.040 192 H CA -2.091 53.834 56.048 -0.206 0.000 1.410 192 H CB 1.901 31.555 29.762 -0.178 0.000 1.529 192 H HN 0.445 nan 8.280 nan 0.000 0.509 193 P HA -0.045 nan 4.420 nan 0.000 0.267 193 P C 0.324 177.587 177.300 -0.062 0.000 1.205 193 P CA 0.087 63.163 63.100 -0.040 0.000 0.765 193 P CB 1.116 32.844 31.700 0.047 0.000 0.828 194 I N 0.826 121.345 120.570 -0.084 0.000 2.685 194 I HA 0.016 4.198 4.170 0.019 0.000 0.251 194 I C 1.358 177.438 176.117 -0.063 0.000 1.102 194 I CA 1.340 62.595 61.300 -0.075 0.000 1.442 194 I CB -0.858 37.090 38.000 -0.087 0.000 1.194 194 I HN 0.393 nan 8.210 nan 0.000 0.448 195 S N -0.847 114.817 115.700 -0.060 0.000 3.132 195 S HA 0.361 4.842 4.470 0.019 0.000 0.322 195 S C 0.179 174.753 174.600 -0.044 0.000 1.124 195 S CA -0.518 57.641 58.200 -0.069 0.000 0.906 195 S CB 1.663 64.802 63.200 -0.102 0.000 1.349 195 S HN 0.073 nan 8.310 nan 0.000 0.686 196 D N -0.266 120.092 120.400 -0.069 0.000 2.350 196 D HA 0.192 4.844 4.640 0.019 0.000 0.213 196 D C 0.952 177.360 176.300 0.181 0.000 1.031 196 D CA 0.684 54.696 54.000 0.019 0.000 0.861 196 D CB -0.061 40.737 40.800 -0.003 0.000 0.926 196 D HN 0.623 nan 8.370 nan 0.000 0.520 197 H N -0.238 118.818 119.070 -0.023 0.000 2.729 197 H HA 0.268 4.835 4.556 0.019 0.000 0.263 197 H C 0.128 175.428 175.328 -0.045 0.000 0.961 197 H CA 0.110 56.143 56.048 -0.026 0.000 1.217 197 H CB 1.425 31.174 29.762 -0.022 0.000 1.447 197 H HN -0.011 nan 8.280 nan 0.000 0.496 198 E N 1.069 121.300 120.200 0.052 0.000 2.383 198 E HA 0.421 4.782 4.350 0.019 0.000 0.275 198 E C -1.271 175.259 176.600 -0.116 0.000 0.918 198 E CA -0.880 55.491 56.400 -0.048 0.000 0.764 198 E CB 3.571 33.237 29.700 -0.057 0.000 1.252 198 E HN 0.003 nan 8.360 nan 0.000 0.449 199 V N -1.829 117.951 119.914 -0.223 0.000 3.102 199 V HA 0.701 4.833 4.120 0.019 0.000 0.312 199 V C -0.538 175.293 176.094 -0.439 0.000 1.135 199 V CA -0.732 61.360 62.300 -0.346 0.000 1.022 199 V CB 1.985 33.485 31.823 -0.537 0.000 1.056 199 V HN 0.630 nan 8.190 nan 0.000 0.436 200 T N 3.846 118.127 114.554 -0.455 0.000 2.758 200 T HA 0.658 5.020 4.350 0.019 0.000 0.285 200 T C -0.391 173.964 174.700 -0.575 0.000 0.981 200 T CA -0.176 61.660 62.100 -0.441 0.000 0.965 200 T CB 0.741 69.444 68.868 -0.276 0.000 0.927 200 T HN 0.608 nan 8.240 nan 0.000 0.448 201 L N 3.837 124.689 121.223 -0.618 0.000 2.287 201 L HA 0.590 4.941 4.340 0.019 0.000 0.287 201 L C 0.364 177.038 176.870 -0.327 0.000 1.022 201 L CA -0.762 53.744 54.840 -0.557 0.000 0.814 201 L CB 1.366 42.950 42.059 -0.792 0.000 1.217 201 L HN 0.411 nan 8.230 nan 0.000 0.420 202 R N 2.988 123.395 120.500 -0.155 0.000 2.439 202 R HA 0.395 4.746 4.340 0.019 0.000 0.310 202 R C -1.230 175.111 176.300 0.068 0.000 0.955 202 R CA -0.441 55.587 56.100 -0.120 0.000 0.853 202 R CB 1.577 31.578 30.300 -0.499 0.000 1.171 202 R HN 0.692 nan 8.270 nan 0.000 0.449 203 c N 6.685 125.409 118.600 0.205 0.000 2.303 203 c HA 0.509 5.090 4.570 0.019 0.000 0.341 203 c C -0.863 173.180 174.090 -0.077 0.000 1.244 203 c CA -0.592 55.755 56.329 0.030 0.000 1.765 203 c CB -0.708 41.647 42.510 -0.259 0.000 2.379 203 c HN 0.872 nan 8.230 nan 0.000 0.530 204 W N 4.233 125.465 121.300 -0.113 0.000 2.496 204 W HA 0.613 5.284 4.660 0.019 0.000 0.327 204 W C -0.030 176.539 176.519 0.082 0.000 1.086 204 W CA -0.417 56.929 57.345 0.002 0.000 1.222 204 W CB 1.395 30.768 29.460 -0.144 0.000 1.304 204 W HN 0.881 nan 8.180 nan 0.000 0.547 205 A N 4.429 127.511 122.820 0.437 0.000 2.332 205 A HA 0.862 5.193 4.320 0.019 0.000 0.300 205 A C -1.420 176.527 177.584 0.605 0.000 1.153 205 A CA -0.565 51.677 52.037 0.343 0.000 0.764 205 A CB 0.537 19.569 19.000 0.052 0.000 1.174 205 A HN 0.681 nan 8.150 nan 0.000 0.467 206 L N 1.212 122.742 121.223 0.513 0.000 2.371 206 L HA 0.733 5.084 4.340 0.019 0.000 0.262 206 L C 1.186 178.254 176.870 0.330 0.000 1.006 206 L CA -0.357 54.735 54.840 0.420 0.000 0.818 206 L CB 2.094 44.331 42.059 0.296 0.000 1.354 206 L HN 1.227 nan 8.230 nan 0.000 0.415 207 G N 1.478 110.368 108.800 0.149 0.000 2.225 207 G HA2 -0.303 3.668 3.960 0.019 0.000 0.267 207 G HA3 -0.303 3.668 3.960 0.019 0.000 0.267 207 G C -0.276 174.710 174.900 0.144 0.000 1.024 207 G CA 0.709 45.860 45.100 0.085 0.000 0.784 207 G HN 0.522 nan 8.290 nan 0.000 0.507 208 F N -1.632 118.384 119.950 0.111 0.000 2.403 208 F HA 0.865 5.404 4.527 0.019 0.000 0.326 208 F C -0.204 175.798 175.800 0.336 0.000 1.081 208 F CA -2.851 55.186 58.000 0.063 0.000 1.041 208 F CB 1.153 39.964 39.000 -0.314 0.000 1.234 208 F HN 0.183 nan 8.300 nan 0.000 0.503 209 Y N 2.722 123.293 120.300 0.452 0.000 2.436 209 Y HA 0.462 5.024 4.550 0.020 0.000 0.327 209 Y C -2.957 173.250 175.900 0.512 0.000 1.138 209 Y CA -2.498 55.886 58.100 0.472 0.000 1.042 209 Y CB 2.182 40.835 38.460 0.322 0.000 1.302 209 Y HN 0.544 nan 8.280 nan 0.000 0.439 210 P HA 0.179 nan 4.420 nan 0.000 0.286 210 P C -0.059 177.176 177.300 -0.109 0.000 1.293 210 P CA 0.539 63.227 63.100 -0.687 0.000 0.770 210 P CB 0.960 32.320 31.700 -0.566 0.000 1.206 211 A N -0.802 121.708 122.820 -0.518 0.000 1.969 211 A HA -0.116 4.215 4.320 0.019 0.000 0.218 211 A C 1.164 178.724 177.584 -0.041 0.000 1.169 211 A CA 1.059 52.749 52.037 -0.578 0.000 0.635 211 A CB -1.180 17.040 19.000 -1.301 0.000 0.810 211 A HN 0.622 nan 8.150 nan 0.000 0.445 212 E N -0.043 120.096 120.200 -0.102 0.000 2.480 212 E HA 0.343 4.705 4.350 0.019 0.000 0.258 212 E C -0.476 176.131 176.600 0.012 0.000 0.984 212 E CA 0.517 56.875 56.400 -0.069 0.000 0.930 212 E CB -0.052 29.570 29.700 -0.130 0.000 0.936 212 E HN 0.428 nan 8.360 nan 0.000 0.466 213 I N 2.856 123.411 120.570 -0.025 0.000 2.947 213 I HA 0.331 4.513 4.170 0.019 0.000 0.301 213 I C -1.444 174.618 176.117 -0.091 0.000 1.453 213 I CA -0.383 60.871 61.300 -0.076 0.000 0.984 213 I CB 2.251 40.061 38.000 -0.316 0.000 1.333 213 I HN 0.485 nan 8.210 nan 0.000 0.475 214 T N 6.385 120.881 114.554 -0.097 0.000 2.881 214 T HA 0.585 4.947 4.350 0.019 0.000 0.291 214 T C -0.954 173.694 174.700 -0.086 0.000 0.990 214 T CA -0.395 61.659 62.100 -0.076 0.000 0.976 214 T CB 1.222 70.057 68.868 -0.056 0.000 0.970 214 T HN 0.280 nan 8.240 nan 0.000 0.438 215 L N 3.973 125.148 121.223 -0.079 0.000 2.356 215 L HA 0.733 5.085 4.340 0.019 0.000 0.277 215 L C 0.099 176.931 176.870 -0.063 0.000 0.996 215 L CA -0.779 54.002 54.840 -0.099 0.000 0.822 215 L CB 1.968 43.966 42.059 -0.101 0.000 1.256 215 L HN 0.771 nan 8.230 nan 0.000 0.413 216 T N -2.150 112.357 114.554 -0.079 0.000 2.916 216 T HA 0.545 4.907 4.350 0.019 0.000 0.305 216 T C -1.338 173.363 174.700 0.001 0.000 1.119 216 T CA -0.738 61.371 62.100 0.015 0.000 1.008 216 T CB 1.473 70.373 68.868 0.052 0.000 1.129 216 T HN 0.381 nan 8.240 nan 0.000 0.480 217 W N 1.010 122.384 121.300 0.124 0.000 2.573 217 W HA 0.608 5.279 4.660 0.019 0.000 0.326 217 W C 0.159 176.770 176.519 0.153 0.000 1.049 217 W CA -0.567 56.872 57.345 0.157 0.000 1.220 217 W CB 1.988 31.544 29.460 0.161 0.000 1.373 217 W HN 0.644 nan 8.180 nan 0.000 0.507 218 Q N 2.442 122.526 119.800 0.474 0.000 2.377 218 Q HA 0.491 4.842 4.340 0.019 0.000 0.271 218 Q C -0.704 175.336 176.000 0.067 0.000 1.077 218 Q CA -1.243 54.706 55.803 0.243 0.000 0.820 218 Q CB 2.798 31.687 28.738 0.252 0.000 1.347 218 Q HN 0.372 nan 8.270 nan 0.000 0.444 219 R N 2.329 122.737 120.500 -0.154 0.000 2.388 219 R HA 0.150 4.501 4.340 0.019 0.000 0.314 219 R C -1.110 175.053 176.300 -0.229 0.000 0.959 219 R CA -0.118 55.682 56.100 -0.499 0.000 0.851 219 R CB 0.564 30.468 30.300 -0.661 0.000 1.168 219 R HN 0.695 nan 8.270 nan 0.000 0.472 220 D N 3.687 123.991 120.400 -0.160 0.000 2.772 220 D HA -0.178 4.474 4.640 0.019 0.000 0.233 220 D C 0.672 176.955 176.300 -0.029 0.000 1.143 220 D CA 1.779 55.739 54.000 -0.066 0.000 0.700 220 D CB -1.077 39.682 40.800 -0.068 0.000 1.076 220 D HN 1.093 nan 8.370 nan 0.000 0.430 221 G N -0.862 107.938 108.800 0.001 0.000 2.159 221 G HA2 -0.318 3.654 3.960 0.019 0.000 0.256 221 G HA3 -0.318 3.654 3.960 0.019 0.000 0.256 221 G C -0.055 174.839 174.900 -0.010 0.000 0.977 221 G CA 0.461 45.570 45.100 0.015 0.000 0.652 221 G HN 0.381 nan 8.290 nan 0.000 0.531 222 E N 1.385 121.573 120.200 -0.019 0.000 2.171 222 E HA 0.340 4.701 4.350 0.019 0.000 0.271 222 E C -0.363 176.240 176.600 0.005 0.000 0.916 222 E CA -0.704 55.685 56.400 -0.019 0.000 0.774 222 E CB 1.113 30.796 29.700 -0.028 0.000 1.128 222 E HN 0.310 nan 8.360 nan 0.000 0.403 223 D N 2.062 122.468 120.400 0.010 0.000 2.472 223 D HA -0.025 4.626 4.640 0.019 0.000 0.237 223 D C 0.432 176.769 176.300 0.061 0.000 1.141 223 D CA 0.395 54.421 54.000 0.045 0.000 0.875 223 D CB 0.845 41.657 40.800 0.020 0.000 1.192 223 D HN 0.190 nan 8.370 nan 0.000 0.450 224 Q N 1.305 121.174 119.800 0.115 0.000 2.241 224 Q HA 0.090 4.441 4.340 0.019 0.000 0.296 224 Q C 1.114 177.179 176.000 0.108 0.000 0.889 224 Q CA -0.150 55.721 55.803 0.114 0.000 1.089 224 Q CB 0.413 29.255 28.738 0.172 0.000 1.195 224 Q HN 0.419 nan 8.270 nan 0.000 0.451 225 T N 1.144 115.747 114.554 0.081 0.000 2.536 225 T HA -0.272 4.090 4.350 0.019 0.000 0.263 225 T C 1.557 176.289 174.700 0.053 0.000 1.115 225 T CA 1.747 63.885 62.100 0.064 0.000 1.180 225 T CB 0.010 68.900 68.868 0.037 0.000 0.864 225 T HN 0.451 nan 8.240 nan 0.000 0.419 226 Q N 0.693 120.517 119.800 0.040 0.000 2.508 226 Q HA -0.064 4.287 4.340 0.019 0.000 0.214 226 Q C 0.688 176.709 176.000 0.035 0.000 0.979 226 Q CA 0.773 56.594 55.803 0.031 0.000 0.911 226 Q CB 0.075 28.826 28.738 0.022 0.000 0.969 226 Q HN 0.582 nan 8.270 nan 0.000 0.504 227 D N -0.224 120.206 120.400 0.050 0.000 2.571 227 D HA 0.096 4.747 4.640 0.019 0.000 0.239 227 D C -0.443 175.888 176.300 0.053 0.000 1.267 227 D CA 0.179 54.207 54.000 0.046 0.000 0.823 227 D CB 1.015 41.847 40.800 0.055 0.000 1.056 227 D HN -0.063 nan 8.370 nan 0.000 0.494 228 T N 0.865 115.463 114.554 0.075 0.000 2.824 228 T HA 0.197 4.559 4.350 0.019 0.000 0.282 228 T C -0.262 174.492 174.700 0.089 0.000 0.993 228 T CA -0.600 61.565 62.100 0.108 0.000 0.967 228 T CB 2.696 71.681 68.868 0.196 0.000 0.960 228 T HN -0.034 nan 8.240 nan 0.000 0.441 229 E N 3.386 123.650 120.200 0.107 0.000 2.089 229 E HA 0.388 4.749 4.350 0.019 0.000 0.284 229 E C -1.215 175.428 176.600 0.071 0.000 1.023 229 E CA -0.668 55.789 56.400 0.095 0.000 0.819 229 E CB 0.433 30.232 29.700 0.165 0.000 1.076 229 E HN 0.289 nan 8.360 nan 0.000 0.396 230 L N 6.754 127.942 121.223 -0.058 0.000 2.319 230 L HA 0.293 4.644 4.340 0.019 0.000 0.281 230 L C -0.689 175.975 176.870 -0.344 0.000 1.005 230 L CA -0.848 53.894 54.840 -0.164 0.000 0.828 230 L CB 1.514 43.530 42.059 -0.071 0.000 1.227 230 L HN 0.457 nan 8.230 nan 0.000 0.415 231 V N 1.642 121.148 119.914 -0.680 0.000 2.953 231 V HA 0.467 4.598 4.120 0.019 0.000 0.304 231 V C 0.331 176.201 176.094 -0.374 0.000 1.073 231 V CA -0.812 61.093 62.300 -0.658 0.000 1.064 231 V CB 1.182 32.338 31.823 -1.112 0.000 1.047 231 V HN 0.902 nan 8.190 nan 0.000 0.478 232 E N 1.763 121.817 120.200 -0.243 0.000 2.384 232 E HA 0.117 4.478 4.350 0.019 0.000 0.266 232 E C -0.079 176.469 176.600 -0.087 0.000 1.012 232 E CA -0.350 55.971 56.400 -0.131 0.000 0.901 232 E CB 0.592 30.239 29.700 -0.087 0.000 0.967 232 E HN 0.890 nan 8.360 nan 0.000 0.435 233 T N 5.189 119.732 114.554 -0.019 0.000 2.908 233 T HA 0.054 4.415 4.350 0.019 0.000 0.301 233 T C 0.071 174.840 174.700 0.115 0.000 1.019 233 T CA 0.218 62.369 62.100 0.085 0.000 1.152 233 T CB 0.106 69.032 68.868 0.098 0.000 0.966 233 T HN 0.463 nan 8.240 nan 0.000 0.540 234 R N 3.272 123.876 120.500 0.172 0.000 2.750 234 R HA 0.597 4.948 4.340 0.019 0.000 0.281 234 R C -3.248 173.153 176.300 0.168 0.000 0.972 234 R CA -2.483 53.713 56.100 0.160 0.000 0.912 234 R CB 1.514 31.867 30.300 0.088 0.000 1.187 234 R HN 0.279 nan 8.270 nan 0.000 0.464 235 P HA 0.114 nan 4.420 nan 0.000 0.280 235 P C -0.161 177.023 177.300 -0.193 0.000 1.244 235 P CA -0.221 62.722 63.100 -0.262 0.000 0.784 235 P CB 1.799 33.381 31.700 -0.198 0.000 0.913 236 A N 3.049 125.702 122.820 -0.279 0.000 2.021 236 A HA 0.320 4.651 4.320 0.019 0.000 0.216 236 A C 1.641 179.152 177.584 -0.122 0.000 1.163 236 A CA 1.377 53.328 52.037 -0.144 0.000 0.676 236 A CB -1.172 17.744 19.000 -0.139 0.000 0.818 236 A HN 0.688 nan 8.150 nan 0.000 0.453 237 G N -0.126 108.572 108.800 -0.170 0.000 2.184 237 G HA2 -0.216 3.756 3.960 0.019 0.000 0.206 237 G HA3 -0.216 3.756 3.960 0.019 0.000 0.206 237 G C 0.112 174.951 174.900 -0.103 0.000 0.995 237 G CA 0.670 45.701 45.100 -0.114 0.000 0.651 237 G HN 0.815 nan 8.290 nan 0.000 0.511 238 D N -0.376 119.951 120.400 -0.121 0.000 2.538 238 D HA 0.353 5.004 4.640 0.019 0.000 0.231 238 D C 1.204 177.445 176.300 -0.098 0.000 1.229 238 D CA 0.301 54.248 54.000 -0.088 0.000 0.828 238 D CB -0.151 40.609 40.800 -0.066 0.000 1.035 238 D HN 1.115 nan 8.370 nan 0.000 0.495 239 R N -1.381 119.036 120.500 -0.138 0.000 3.205 239 R HA -0.221 4.131 4.340 0.019 0.000 0.425 239 R C -0.367 175.848 176.300 -0.142 0.000 0.465 239 R CA 1.641 57.680 56.100 -0.101 0.000 1.455 239 R CB -2.857 27.400 30.300 -0.072 0.000 1.999 239 R HN 0.309 nan 8.270 nan 0.000 0.317 240 T N -1.437 112.986 114.554 -0.219 0.000 2.862 240 T HA 0.703 5.064 4.350 0.019 0.000 0.276 240 T C 0.059 174.349 174.700 -0.683 0.000 0.974 240 T CA -0.389 61.581 62.100 -0.217 0.000 0.966 240 T CB 0.910 69.725 68.868 -0.089 0.000 1.072 240 T HN 0.200 nan 8.240 nan 0.000 0.538 241 F N -0.389 119.264 119.950 -0.494 0.000 2.618 241 F HA 0.620 5.158 4.527 0.019 0.000 0.332 241 F C 0.416 175.698 175.800 -0.863 0.000 1.061 241 F CA -1.007 56.596 58.000 -0.662 0.000 0.974 241 F CB 2.240 40.808 39.000 -0.719 0.000 1.310 241 F HN 0.590 nan 8.300 nan 0.000 0.491 242 Q N 0.768 120.487 119.800 -0.135 0.000 2.456 242 Q HA 0.669 5.020 4.340 0.019 0.000 0.283 242 Q C -1.473 174.762 176.000 0.392 0.000 1.084 242 Q CA -1.321 54.616 55.803 0.223 0.000 0.801 242 Q CB 3.823 32.727 28.738 0.277 0.000 1.434 242 Q HN 0.542 nan 8.270 nan 0.000 0.419 243 K N 1.221 121.908 120.400 0.479 0.000 2.610 243 K HA 0.452 4.784 4.320 0.019 0.000 0.278 243 K C -2.064 174.638 176.600 0.169 0.000 0.964 243 K CA -0.588 55.833 56.287 0.223 0.000 0.859 243 K CB 1.841 34.487 32.500 0.244 0.000 1.434 243 K HN 0.777 nan 8.250 nan 0.000 0.410 244 W N 0.930 122.124 121.300 -0.175 0.000 3.118 244 W HA 0.816 5.487 4.660 0.019 0.000 0.328 244 W C -1.944 174.435 176.519 -0.233 0.000 1.239 244 W CA -1.083 56.025 57.345 -0.395 0.000 1.176 244 W CB 1.380 30.193 29.460 -1.079 0.000 1.433 244 W HN 0.688 nan 8.180 nan 0.000 0.562 245 A N 1.424 124.448 122.820 0.339 0.000 2.393 245 A HA 0.895 5.226 4.320 0.019 0.000 0.306 245 A C -1.345 176.592 177.584 0.588 0.000 1.050 245 A CA -0.505 51.770 52.037 0.396 0.000 0.724 245 A CB 1.374 20.520 19.000 0.244 0.000 1.248 245 A HN 1.321 nan 8.150 nan 0.000 0.424 246 A N 0.969 124.070 122.820 0.468 0.000 2.435 246 A HA 0.862 5.194 4.320 0.019 0.000 0.304 246 A C -1.136 176.388 177.584 -0.101 0.000 1.064 246 A CA -0.618 51.501 52.037 0.137 0.000 0.727 246 A CB 1.707 20.712 19.000 0.007 0.000 1.284 246 A HN 2.105 nan 8.150 nan 0.000 0.415 247 V N 2.041 121.676 119.914 -0.465 0.000 2.925 247 V HA 0.693 4.825 4.120 0.019 0.000 0.311 247 V C -0.903 174.895 176.094 -0.494 0.000 1.104 247 V CA -0.446 61.571 62.300 -0.471 0.000 0.954 247 V CB 2.299 33.721 31.823 -0.669 0.000 1.022 247 V HN 1.486 nan 8.190 nan 0.000 0.427 248 V N 5.501 125.213 119.914 -0.337 0.000 2.364 248 V HA 0.844 4.975 4.120 0.019 0.000 0.272 248 V C -0.158 175.716 176.094 -0.366 0.000 1.036 248 V CA -0.234 61.875 62.300 -0.317 0.000 0.880 248 V CB 0.929 32.643 31.823 -0.181 0.000 0.991 248 V HN 1.267 nan 8.190 nan 0.000 0.460 249 V N 2.664 122.289 119.914 -0.480 0.000 2.769 249 V HA 0.797 4.928 4.120 0.019 0.000 0.312 249 V C -2.758 173.180 176.094 -0.261 0.000 1.061 249 V CA -2.828 59.175 62.300 -0.495 0.000 0.931 249 V CB 1.767 32.996 31.823 -0.989 0.000 1.010 249 V HN 0.700 nan 8.190 nan 0.000 0.433 250 P HA 0.147 nan 4.420 nan 0.000 0.268 250 P C 0.014 177.287 177.300 -0.045 0.000 1.205 250 P CA 0.366 63.435 63.100 -0.052 0.000 0.771 250 P CB 0.582 32.278 31.700 -0.006 0.000 0.858 251 S N 2.354 118.046 115.700 -0.014 0.000 2.552 251 S HA 0.311 4.793 4.470 0.019 0.000 0.289 251 S C 1.486 176.108 174.600 0.037 0.000 1.304 251 S CA 1.120 59.332 58.200 0.020 0.000 1.063 251 S CB -1.203 62.027 63.200 0.049 0.000 0.848 251 S HN 0.875 nan 8.310 nan 0.000 0.499 252 G N 3.836 112.677 108.800 0.068 0.000 2.176 252 G HA2 -0.205 3.766 3.960 0.019 0.000 0.253 252 G HA3 -0.205 3.766 3.960 0.019 0.000 0.253 252 G C 0.283 175.237 174.900 0.090 0.000 0.979 252 G CA 0.502 45.649 45.100 0.079 0.000 0.641 252 G HN 0.705 nan 8.290 nan 0.000 0.530 253 E N -0.280 119.973 120.200 0.089 0.000 2.603 253 E HA 0.236 4.597 4.350 0.019 0.000 0.211 253 E C 1.550 178.269 176.600 0.199 0.000 0.995 253 E CA 0.041 56.525 56.400 0.139 0.000 0.990 253 E CB 0.236 30.029 29.700 0.155 0.000 1.036 253 E HN 0.526 nan 8.360 nan 0.000 0.475 254 E N 0.818 121.104 120.200 0.144 0.000 2.219 254 E HA -0.207 4.154 4.350 0.019 0.000 0.198 254 E C 1.606 178.388 176.600 0.303 0.000 0.998 254 E CA 0.933 57.431 56.400 0.164 0.000 0.818 254 E CB 0.078 29.921 29.700 0.239 0.000 0.741 254 E HN 0.103 nan 8.360 nan 0.000 0.477 255 Q N -0.066 119.893 119.800 0.265 0.000 2.436 255 Q HA 0.010 4.361 4.340 0.019 0.000 0.209 255 Q C 1.327 177.460 176.000 0.222 0.000 0.965 255 Q CA 0.665 56.608 55.803 0.233 0.000 0.910 255 Q CB 0.127 28.962 28.738 0.161 0.000 0.980 255 Q HN 0.305 nan 8.270 nan 0.000 0.491 256 R N -0.799 119.855 120.500 0.257 0.000 2.310 256 R HA 0.063 4.414 4.340 0.019 0.000 0.202 256 R C -0.254 176.081 176.300 0.059 0.000 0.933 256 R CA 0.122 56.302 56.100 0.133 0.000 1.054 256 R CB 0.377 30.717 30.300 0.066 0.000 0.985 256 R HN 0.083 nan 8.270 nan 0.000 0.489 257 Y N 0.165 120.559 120.300 0.156 0.000 2.377 257 Y HA 0.272 4.833 4.550 0.019 0.000 0.339 257 Y C 0.451 176.588 175.900 0.395 0.000 1.011 257 Y CA -1.007 57.245 58.100 0.254 0.000 1.093 257 Y CB 1.980 40.512 38.460 0.119 0.000 1.201 257 Y HN -0.133 nan 8.280 nan 0.000 0.455 258 T N -0.772 114.089 114.554 0.512 0.000 2.893 258 T HA 0.473 4.834 4.350 0.019 0.000 0.293 258 T C -0.969 173.641 174.700 -0.150 0.000 1.027 258 T CA -0.816 61.392 62.100 0.180 0.000 0.988 258 T CB 1.122 69.986 68.868 -0.006 0.000 1.043 258 T HN 0.769 nan 8.240 nan 0.000 0.461 259 c N 4.023 122.230 118.600 -0.655 0.000 2.350 259 c HA 0.624 5.206 4.570 0.019 0.000 0.348 259 c C -0.431 173.200 174.090 -0.765 0.000 1.260 259 c CA -0.303 55.421 56.329 -1.008 0.000 1.966 259 c CB -0.674 41.084 42.510 -1.254 0.000 2.380 259 c HN 0.991 nan 8.230 nan 0.000 0.535 260 H N 4.108 122.996 119.070 -0.304 0.000 2.547 260 H HA 0.541 5.108 4.556 0.019 0.000 0.342 260 H C -0.819 174.409 175.328 -0.166 0.000 1.048 260 H CA -0.251 55.695 56.048 -0.170 0.000 1.204 260 H CB 1.825 31.523 29.762 -0.106 0.000 1.493 260 H HN 0.513 nan 8.280 nan 0.000 0.511 261 V N 3.838 123.726 119.914 -0.042 0.000 2.540 261 V HA 0.288 4.420 4.120 0.019 0.000 0.302 261 V C -0.299 175.777 176.094 -0.030 0.000 1.035 261 V CA -0.807 61.453 62.300 -0.067 0.000 0.873 261 V CB 2.122 33.887 31.823 -0.097 0.000 0.992 261 V HN 0.712 nan 8.190 nan 0.000 0.428 262 Q N 2.904 122.680 119.800 -0.039 0.000 2.321 262 Q HA 0.682 5.033 4.340 0.019 0.000 0.270 262 Q C -1.365 174.635 176.000 0.001 0.000 1.032 262 Q CA -0.681 55.111 55.803 -0.019 0.000 0.784 262 Q CB 2.797 31.515 28.738 -0.033 0.000 1.264 262 Q HN 0.893 nan 8.270 nan 0.000 0.448 263 H N -0.040 118.974 119.070 -0.094 0.000 3.085 263 H HA 0.068 4.635 4.556 0.019 0.000 0.356 263 H C 0.028 175.330 175.328 -0.043 0.000 1.178 263 H CA -0.466 55.524 56.048 -0.097 0.000 1.214 263 H CB 1.412 31.096 29.762 -0.131 0.000 1.881 263 H HN 0.736 nan 8.280 nan 0.000 0.538 264 E N 1.912 121.799 120.200 -0.521 0.000 2.333 264 E HA -0.064 4.297 4.350 0.019 0.000 0.198 264 E C 1.247 177.795 176.600 -0.086 0.000 1.007 264 E CA 1.075 57.316 56.400 -0.265 0.000 0.845 264 E CB 0.017 29.551 29.700 -0.276 0.000 0.766 264 E HN 0.642 nan 8.360 nan 0.000 0.507 265 G N 0.990 109.843 108.800 0.088 0.000 2.920 265 G HA2 0.093 4.064 3.960 0.019 0.000 0.208 265 G HA3 0.093 4.064 3.960 0.019 0.000 0.208 265 G C 0.415 175.426 174.900 0.185 0.000 1.159 265 G CA -0.214 45.051 45.100 0.276 0.000 0.784 265 G HN 0.099 nan 8.290 nan 0.000 0.535 266 L N 1.428 122.734 121.223 0.137 0.000 2.287 266 L HA 0.297 4.649 4.340 0.019 0.000 0.287 266 L C -1.031 175.865 176.870 0.044 0.000 1.022 266 L CA -1.897 52.993 54.840 0.083 0.000 0.814 266 L CB 2.277 44.380 42.059 0.073 0.000 1.217 266 L HN -0.077 nan 8.230 nan 0.000 0.420 267 P HA -0.117 nan 4.420 nan 0.000 0.225 267 P C -0.018 177.291 177.300 0.015 0.000 1.148 267 P CA 1.072 64.185 63.100 0.022 0.000 0.779 267 P CB 0.486 32.200 31.700 0.023 0.000 0.780 268 K N -0.414 119.996 120.400 0.018 0.000 2.557 268 K HA 0.448 4.779 4.320 0.019 0.000 0.261 268 K C -3.067 173.543 176.600 0.017 0.000 0.932 268 K CA -2.141 54.154 56.287 0.014 0.000 0.829 268 K CB 1.950 34.459 32.500 0.014 0.000 1.358 268 K HN -0.347 nan 8.250 nan 0.000 0.430 269 P HA 0.049 nan 4.420 nan 0.000 0.266 269 P C -0.982 176.337 177.300 0.031 0.000 1.195 269 P CA 0.014 63.128 63.100 0.023 0.000 0.768 269 P CB 0.440 32.155 31.700 0.026 0.000 0.838 270 L N 2.039 123.273 121.223 0.018 0.000 2.334 270 L HA 0.472 4.823 4.340 0.019 0.000 0.275 270 L C 0.360 177.207 176.870 -0.038 0.000 1.036 270 L CA -0.363 54.475 54.840 -0.003 0.000 0.807 270 L CB 1.640 43.689 42.059 -0.018 0.000 1.231 270 L HN 0.267 nan 8.230 nan 0.000 0.438 271 T N 3.355 117.868 114.554 -0.069 0.000 2.792 271 T HA 0.683 5.044 4.350 0.019 0.000 0.280 271 T C -0.518 174.082 174.700 -0.167 0.000 0.990 271 T CA -0.407 61.572 62.100 -0.201 0.000 0.960 271 T CB 1.389 70.191 68.868 -0.110 0.000 0.939 271 T HN 0.125 nan 8.240 nan 0.000 0.439 272 L N 2.854 123.934 121.223 -0.238 0.000 2.323 272 L HA 0.760 5.112 4.340 0.019 0.000 0.265 272 L C 0.224 177.055 176.870 -0.065 0.000 1.012 272 L CA -0.805 53.962 54.840 -0.122 0.000 0.820 272 L CB 1.845 43.837 42.059 -0.113 0.000 1.334 272 L HN 0.465 nan 8.230 nan 0.000 0.427 273 R N -0.399 120.141 120.500 0.067 0.000 2.764 273 R HA 0.262 4.613 4.340 0.019 0.000 0.270 273 R C -1.628 174.854 176.300 0.303 0.000 1.014 273 R CA -0.795 55.431 56.100 0.209 0.000 0.904 273 R CB 1.977 32.372 30.300 0.159 0.000 1.236 273 R HN 0.745 nan 8.270 nan 0.000 0.466 274 W N 3.461 124.880 121.300 0.200 0.000 2.397 274 W HA 0.032 4.703 4.660 0.019 0.000 0.327 274 W C -0.920 175.671 176.519 0.120 0.000 1.421 274 W CA 0.261 57.712 57.345 0.175 0.000 1.288 274 W CB 0.764 30.341 29.460 0.194 0.000 1.312 274 W HN 0.384 nan 8.180 nan 0.000 0.559 275 E N 8.139 128.016 120.200 -0.538 0.000 2.261 275 E HA 0.196 4.558 4.350 0.019 0.000 0.239 275 E C -1.497 174.421 176.600 -1.137 0.000 0.991 275 E CA -1.484 54.529 56.400 -0.646 0.000 0.847 275 E CB 0.471 29.998 29.700 -0.289 0.000 1.223 275 E HN 0.412 nan 8.360 nan 0.000 0.446 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.564 63.100 -0.894 0.000 0.800 276 P CB 0.000 31.414 31.700 -0.476 0.000 0.726