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 2gyb_1_D DATA FIRST_RESID 2 DATA SEQUENCE RYLGPKLKLS RREGTDLFLK SGVRAIDTKC KIEQAPGQHG ARKPRLSDYG DATA SEQUENCE VQLREKQKVR RIYGVLERQF RNYYKEAARL KGNTGENLLA LLEGRLDNVV DATA SEQUENCE YRMGFGATRA EARQLVSHKA IMVNGRVVNI ASYQVSPNDV VSIREKAKKQ DATA SEQUENCE SRVKAALELA EQREKPTWLE VDAGKMEGTF KRKPERSDLS ADINEHLIVE DATA SEQUENCE LYSK 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.363 176.300 0.105 0.000 0.893 2 R CA 0.000 56.153 56.100 0.089 0.000 0.921 2 R CB 0.000 30.353 30.300 0.089 0.000 0.687 3 Y N 1.837 122.142 120.300 0.008 0.000 2.053 3 Y HA -0.141 4.409 4.550 -0.000 0.000 0.277 3 Y C 1.044 176.947 175.900 0.004 0.000 1.159 3 Y CA 2.148 60.249 58.100 0.003 0.000 1.125 3 Y CB -0.100 38.356 38.460 -0.006 0.000 0.969 3 Y HN 0.458 nan 8.280 nan 0.000 0.492 4 L N 0.037 121.207 121.223 -0.089 0.000 3.389 4 L HA 0.005 4.345 4.340 -0.000 0.000 0.644 4 L C -0.210 176.410 176.870 -0.416 0.000 1.039 4 L CA 1.139 55.874 54.840 -0.174 0.000 1.211 4 L CB -1.029 40.960 42.059 -0.116 0.000 1.459 4 L HN 0.884 nan 8.230 nan 0.000 0.785 5 G N 2.977 111.591 108.800 -0.310 0.000 2.356 5 G HA2 0.440 4.400 3.960 -0.000 0.000 0.281 5 G HA3 0.440 4.400 3.960 -0.000 0.000 0.281 5 G C -3.162 171.746 174.900 0.013 0.000 1.246 5 G CA -0.141 44.783 45.100 -0.293 0.000 0.889 5 G HN 0.511 nan 8.290 nan 0.000 0.486 6 P HA 0.224 nan 4.420 nan 0.000 0.264 6 P C -0.078 177.350 177.300 0.214 0.000 1.236 6 P CA 0.279 63.461 63.100 0.136 0.000 0.811 6 P CB 1.042 32.806 31.700 0.106 0.000 0.840 7 K N 1.985 122.463 120.400 0.130 0.000 2.284 7 K HA 0.023 4.343 4.320 -0.000 0.000 0.198 7 K C 1.649 178.264 176.600 0.025 0.000 1.048 7 K CA 0.184 56.522 56.287 0.085 0.000 0.987 7 K CB -0.133 32.405 32.500 0.063 0.000 0.800 7 K HN 0.213 nan 8.250 nan 0.000 0.486 8 L N 2.452 123.687 121.223 0.020 0.000 2.549 8 L HA -0.111 4.229 4.340 -0.000 0.000 0.229 8 L C 1.788 178.652 176.870 -0.009 0.000 1.158 8 L CA 1.586 56.423 54.840 -0.006 0.000 0.842 8 L CB -0.255 41.800 42.059 -0.006 0.000 0.952 8 L HN 0.095 nan 8.230 nan 0.000 0.452 9 K N -2.044 118.359 120.400 0.005 0.000 2.276 9 K HA 0.063 4.383 4.320 -0.000 0.000 0.198 9 K C 1.794 178.379 176.600 -0.026 0.000 1.052 9 K CA 0.507 56.793 56.287 -0.003 0.000 0.984 9 K CB -0.424 32.087 32.500 0.019 0.000 0.836 9 K HN 0.292 nan 8.250 nan 0.000 0.490 10 L N 1.821 123.018 121.223 -0.044 0.000 2.083 10 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 10 L C 2.289 179.122 176.870 -0.062 0.000 1.083 10 L CA 1.095 55.884 54.840 -0.084 0.000 0.752 10 L CB -0.618 41.361 42.059 -0.135 0.000 0.899 10 L HN 0.207 nan 8.230 nan 0.000 0.433 11 S N 0.153 115.824 115.700 -0.048 0.000 2.359 11 S HA -0.213 4.257 4.470 -0.000 0.000 0.222 11 S C 2.045 176.622 174.600 -0.039 0.000 1.038 11 S CA 1.509 59.683 58.200 -0.044 0.000 1.051 11 S CB -0.293 62.873 63.200 -0.056 0.000 0.944 11 S HN 0.402 nan 8.310 nan 0.000 0.433 12 R N 0.816 121.295 120.500 -0.036 0.000 2.083 12 R HA -0.047 4.293 4.340 -0.000 0.000 0.237 12 R C 2.530 178.815 176.300 -0.026 0.000 1.137 12 R CA 1.430 57.513 56.100 -0.029 0.000 0.951 12 R CB -0.327 29.959 30.300 -0.024 0.000 0.851 12 R HN 0.161 nan 8.270 nan 0.000 0.434 13 R N 1.552 122.033 120.500 -0.031 0.000 2.117 13 R HA -0.142 4.198 4.340 -0.000 0.000 0.243 13 R C 1.481 177.759 176.300 -0.038 0.000 1.143 13 R CA 1.633 57.713 56.100 -0.034 0.000 0.968 13 R CB -0.183 30.089 30.300 -0.046 0.000 0.863 13 R HN 0.174 nan 8.270 nan 0.000 0.444 14 E N -1.051 119.125 120.200 -0.041 0.000 2.481 14 E HA 0.102 4.452 4.350 -0.000 0.000 0.195 14 E C 1.317 177.904 176.600 -0.022 0.000 1.047 14 E CA 0.796 57.175 56.400 -0.036 0.000 0.867 14 E CB 0.145 29.825 29.700 -0.035 0.000 0.858 14 E HN 0.581 nan 8.360 nan 0.000 0.513 15 G N 1.525 110.313 108.800 -0.020 0.000 2.347 15 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.247 15 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.247 15 G C 0.792 175.687 174.900 -0.008 0.000 1.037 15 G CA 1.004 46.096 45.100 -0.013 0.000 0.622 15 G HN 0.446 nan 8.290 nan 0.000 0.521 16 T N -1.366 113.186 114.554 -0.004 0.000 2.929 16 T HA 0.539 4.889 4.350 -0.000 0.000 0.284 16 T C -0.483 174.212 174.700 -0.007 0.000 1.014 16 T CA 0.222 62.327 62.100 0.009 0.000 1.051 16 T CB 2.315 71.204 68.868 0.034 0.000 1.028 16 T HN 0.219 nan 8.240 nan 0.000 0.485 17 D N 2.184 122.572 120.400 -0.020 0.000 2.402 17 D HA 0.255 4.895 4.640 -0.000 0.000 0.235 17 D C -0.128 176.118 176.300 -0.090 0.000 1.226 17 D CA -0.372 53.572 54.000 -0.093 0.000 0.918 17 D CB -0.253 40.450 40.800 -0.163 0.000 1.043 17 D HN 0.472 nan 8.370 nan 0.000 0.506 18 L N 3.179 124.377 121.223 -0.041 0.000 2.371 18 L HA 0.260 4.600 4.340 -0.000 0.000 0.272 18 L C 0.086 176.957 176.870 0.001 0.000 1.124 18 L CA -0.774 54.107 54.840 0.068 0.000 0.816 18 L CB 0.562 42.647 42.059 0.043 0.000 1.129 18 L HN 0.357 nan 8.230 nan 0.000 0.448 19 F N 3.695 123.642 119.950 -0.005 0.000 2.515 19 F HA 0.149 4.676 4.527 -0.000 0.000 0.353 19 F C 0.843 176.616 175.800 -0.045 0.000 1.213 19 F CA -0.303 57.700 58.000 0.005 0.000 1.194 19 F CB 0.087 39.125 39.000 0.062 0.000 1.488 19 F HN 0.314 nan 8.300 nan 0.000 0.619 20 L N 1.237 122.490 121.223 0.051 0.000 2.221 20 L HA 0.140 4.480 4.340 -0.000 0.000 0.202 20 L C 1.575 178.448 176.870 0.006 0.000 1.074 20 L CA 1.178 56.018 54.840 0.001 0.000 0.795 20 L CB -0.442 41.613 42.059 -0.008 0.000 0.960 20 L HN 0.383 nan 8.230 nan 0.000 0.458 21 K N -0.708 119.705 120.400 0.022 0.000 2.706 21 K HA 0.144 4.464 4.320 -0.000 0.000 0.298 21 K C 1.043 177.666 176.600 0.038 0.000 1.742 21 K CA 0.675 56.982 56.287 0.034 0.000 1.045 21 K CB -0.368 32.141 32.500 0.015 0.000 3.091 21 K HN 0.003 nan 8.250 nan 0.000 0.917 22 S N 1.437 117.143 115.700 0.010 0.000 3.120 22 S HA 0.086 4.556 4.470 -0.000 0.000 0.259 22 S C 1.278 175.857 174.600 -0.035 0.000 1.191 22 S CA 0.386 58.587 58.200 0.001 0.000 1.257 22 S CB -0.897 62.301 63.200 -0.004 0.000 0.964 22 S HN 0.525 nan 8.310 nan 0.000 0.473 23 G N 0.793 109.556 108.800 -0.061 0.000 2.509 23 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.218 23 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.218 23 G C 1.089 175.891 174.900 -0.164 0.000 1.124 23 G CA 0.653 45.634 45.100 -0.199 0.000 0.776 23 G HN 0.549 nan 8.290 nan 0.000 0.547 24 V N 0.492 120.383 119.914 -0.037 0.000 2.302 24 V HA 0.061 4.181 4.120 -0.000 0.000 0.243 24 V C 1.687 177.773 176.094 -0.013 0.000 1.036 24 V CA 0.745 63.048 62.300 0.006 0.000 1.020 24 V CB -0.409 31.447 31.823 0.055 0.000 0.657 24 V HN 0.170 nan 8.190 nan 0.000 0.453 25 R N 0.523 121.015 120.500 -0.012 0.000 2.784 25 R HA 0.279 4.619 4.340 -0.000 0.000 0.266 25 R C 1.036 177.320 176.300 -0.027 0.000 1.044 25 R CA 0.617 56.709 56.100 -0.013 0.000 1.151 25 R CB -0.147 30.148 30.300 -0.009 0.000 1.037 25 R HN 0.333 nan 8.270 nan 0.000 0.478 26 A N 2.440 125.248 122.820 -0.020 0.000 2.261 26 A HA 0.037 4.357 4.320 -0.000 0.000 0.208 26 A C 1.292 178.861 177.584 -0.025 0.000 1.223 26 A CA 0.481 52.503 52.037 -0.024 0.000 0.833 26 A CB -0.765 18.225 19.000 -0.016 0.000 0.830 26 A HN 0.705 nan 8.150 nan 0.000 0.483 27 I N -0.761 119.793 120.570 -0.026 0.000 2.716 27 I HA -0.067 4.103 4.170 -0.000 0.000 0.259 27 I C 0.678 176.776 176.117 -0.032 0.000 1.172 27 I CA 0.033 61.319 61.300 -0.023 0.000 1.478 27 I CB -0.120 37.869 38.000 -0.018 0.000 1.104 27 I HN 0.242 nan 8.210 nan 0.000 0.439 28 D N 2.121 122.493 120.400 -0.046 0.000 2.554 28 D HA -0.102 4.538 4.640 -0.000 0.000 0.251 28 D C 1.136 177.406 176.300 -0.051 0.000 1.213 28 D CA 0.560 54.524 54.000 -0.061 0.000 0.900 28 D CB 1.069 41.810 40.800 -0.099 0.000 1.135 28 D HN 0.126 nan 8.370 nan 0.000 0.522 29 T N 3.772 118.302 114.554 -0.040 0.000 2.714 29 T HA -0.269 4.081 4.350 -0.000 0.000 0.268 29 T C 1.707 176.386 174.700 -0.036 0.000 1.036 29 T CA 1.632 63.712 62.100 -0.032 0.000 1.148 29 T CB -0.042 68.811 68.868 -0.025 0.000 0.856 29 T HN 0.359 nan 8.240 nan 0.000 0.462 30 K N 0.621 120.992 120.400 -0.048 0.000 2.280 30 K HA -0.015 4.305 4.320 -0.000 0.000 0.202 30 K C 2.023 178.597 176.600 -0.044 0.000 1.047 30 K CA 1.003 57.261 56.287 -0.048 0.000 0.942 30 K CB -0.765 31.696 32.500 -0.065 0.000 0.739 30 K HN 0.461 nan 8.250 nan 0.000 0.457 31 C N 0.056 119.328 119.300 -0.047 0.000 2.492 31 C HA 0.120 4.580 4.460 -0.000 0.000 0.279 31 C C 2.129 177.103 174.990 -0.027 0.000 1.335 31 C CA 0.240 59.234 59.018 -0.038 0.000 1.734 31 C CB -0.349 27.365 27.740 -0.043 0.000 2.027 31 C HN 0.473 nan 8.230 nan 0.000 0.496 32 K N 0.198 120.583 120.400 -0.026 0.000 2.021 32 K HA 0.106 4.426 4.320 -0.000 0.000 0.205 32 K C 0.312 176.902 176.600 -0.017 0.000 1.047 32 K CA 0.928 57.203 56.287 -0.019 0.000 0.943 32 K CB 0.053 32.542 32.500 -0.018 0.000 0.725 32 K HN 0.284 nan 8.250 nan 0.000 0.439 33 I N 1.359 121.918 120.570 -0.018 0.000 2.533 33 I HA 0.085 4.255 4.170 -0.000 0.000 0.290 33 I C -1.615 174.491 176.117 -0.018 0.000 1.056 33 I CA -0.700 60.591 61.300 -0.016 0.000 1.057 33 I CB 1.915 39.906 38.000 -0.014 0.000 1.240 33 I HN 0.034 nan 8.210 nan 0.000 0.423 34 E N 8.015 128.206 120.200 -0.015 0.000 2.167 34 E HA 0.433 4.783 4.350 -0.000 0.000 0.247 34 E C -1.300 175.294 176.600 -0.011 0.000 0.961 34 E CA -0.353 56.038 56.400 -0.015 0.000 0.797 34 E CB 0.494 30.186 29.700 -0.013 0.000 1.182 34 E HN 0.581 nan 8.360 nan 0.000 0.437 35 Q N 0.104 119.897 119.800 -0.012 0.000 2.646 35 Q HA 0.512 4.852 4.340 -0.000 0.000 0.260 35 Q C -1.202 174.793 176.000 -0.008 0.000 0.975 35 Q CA -1.053 54.746 55.803 -0.007 0.000 0.936 35 Q CB 0.515 29.251 28.738 -0.003 0.000 1.591 35 Q HN 0.289 nan 8.270 nan 0.000 0.412 36 A N 2.682 125.499 122.820 -0.005 0.000 2.567 36 A HA 0.413 4.733 4.320 -0.000 0.000 0.236 36 A C -1.818 175.765 177.584 -0.002 0.000 1.088 36 A CA -0.171 51.863 52.037 -0.006 0.000 0.776 36 A CB -0.639 18.361 19.000 -0.001 0.000 1.033 36 A HN 0.673 nan 8.150 nan 0.000 0.513 37 P HA 0.438 nan 4.420 nan 0.000 0.282 37 P C 0.610 177.908 177.300 -0.002 0.000 1.286 37 P CA 1.082 64.180 63.100 -0.003 0.000 0.777 37 P CB 0.162 31.863 31.700 0.003 0.000 1.184 38 G N -0.179 108.612 108.800 -0.015 0.000 2.725 38 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 38 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 38 G C 0.430 175.278 174.900 -0.087 0.000 1.357 38 G CA 0.498 45.574 45.100 -0.040 0.000 0.866 38 G HN 0.622 nan 8.290 nan 0.000 0.548 39 Q N -1.344 118.336 119.800 -0.201 0.000 2.302 39 Q HA 0.116 4.456 4.340 -0.000 0.000 0.202 39 Q C 1.881 177.730 176.000 -0.252 0.000 0.936 39 Q CA 1.873 57.518 55.803 -0.263 0.000 0.886 39 Q CB -0.038 28.471 28.738 -0.382 0.000 0.986 39 Q HN 0.713 nan 8.270 nan 0.000 0.487 40 H N -0.883 118.186 119.070 -0.000 0.000 2.592 40 H HA 0.270 4.826 4.556 -0.000 0.000 0.291 40 H C 1.078 176.404 175.328 -0.003 0.000 1.052 40 H CA 0.676 56.723 56.048 -0.001 0.000 1.175 40 H CB -0.053 29.709 29.762 -0.000 0.000 1.378 40 H HN 0.410 nan 8.280 nan 0.000 0.576 41 G N -0.061 108.771 108.800 0.053 0.000 2.623 41 G HA2 0.027 3.987 3.960 -0.000 0.000 0.214 41 G HA3 0.027 3.987 3.960 -0.000 0.000 0.214 41 G C 1.645 176.560 174.900 0.026 0.000 1.138 41 G CA 0.576 45.696 45.100 0.033 0.000 0.794 41 G HN 0.445 nan 8.290 nan 0.000 0.535 42 A N 0.959 123.795 122.820 0.026 0.000 1.943 42 A HA 0.268 4.588 4.320 -0.000 0.000 0.213 42 A C 1.721 179.322 177.584 0.029 0.000 1.181 42 A CA 0.165 52.213 52.037 0.020 0.000 0.653 42 A CB -0.200 18.807 19.000 0.011 0.000 0.833 42 A HN 0.462 nan 8.150 nan 0.000 0.451 43 R N 1.184 121.713 120.500 0.049 0.000 2.756 43 R HA 0.133 4.473 4.340 -0.000 0.000 0.264 43 R C -0.375 175.943 176.300 0.030 0.000 1.026 43 R CA 0.014 56.142 56.100 0.046 0.000 1.121 43 R CB -0.012 30.331 30.300 0.071 0.000 0.999 43 R HN 0.374 nan 8.270 nan 0.000 0.449 44 K N 2.292 122.703 120.400 0.019 0.000 2.363 44 K HA 0.219 4.539 4.320 -0.000 0.000 0.289 44 K C -2.202 174.402 176.600 0.007 0.000 1.063 44 K CA -1.367 54.926 56.287 0.011 0.000 0.967 44 K CB 0.282 32.786 32.500 0.007 0.000 0.987 44 K HN 0.384 nan 8.250 nan 0.000 0.473 45 P HA 0.106 nan 4.420 nan 0.000 0.271 45 P C -0.770 176.528 177.300 -0.003 0.000 1.218 45 P CA -0.525 62.575 63.100 0.000 0.000 0.780 45 P CB 0.587 32.287 31.700 0.001 0.000 0.901 46 R N 2.547 123.043 120.500 -0.006 0.000 2.477 46 R HA 0.259 4.599 4.340 -0.000 0.000 0.285 46 R C -0.605 175.694 176.300 -0.003 0.000 1.415 46 R CA -0.785 55.312 56.100 -0.004 0.000 1.446 46 R CB -0.114 30.182 30.300 -0.005 0.000 1.110 46 R HN 0.401 nan 8.270 nan 0.000 0.590 47 L N -0.463 120.758 121.223 -0.004 0.000 2.436 47 L HA 0.610 4.950 4.340 -0.000 0.000 0.265 47 L C 0.690 177.563 176.870 0.005 0.000 1.168 47 L CA -0.230 54.608 54.840 -0.005 0.000 0.815 47 L CB 0.650 42.700 42.059 -0.014 0.000 1.109 47 L HN 0.375 nan 8.230 nan 0.000 0.462 48 S N -0.433 115.275 115.700 0.014 0.000 2.806 48 S HA 0.444 4.914 4.470 -0.000 0.000 0.315 48 S C 0.496 175.116 174.600 0.035 0.000 1.127 48 S CA -0.026 58.193 58.200 0.032 0.000 0.918 48 S CB 1.063 64.297 63.200 0.057 0.000 1.240 48 S HN 0.762 nan 8.310 nan 0.000 0.552 49 D N -0.122 120.310 120.400 0.053 0.000 2.087 49 D HA -0.220 4.420 4.640 -0.000 0.000 0.192 49 D C 1.710 178.054 176.300 0.073 0.000 0.993 49 D CA 1.888 55.922 54.000 0.056 0.000 0.828 49 D CB -0.505 40.334 40.800 0.064 0.000 0.968 49 D HN 0.612 nan 8.370 nan 0.000 0.448 50 Y N 0.536 120.824 120.300 -0.020 0.000 2.384 50 Y HA -0.064 4.486 4.550 0.000 0.000 0.289 50 Y C 2.023 177.901 175.900 -0.036 0.000 1.152 50 Y CA 1.825 59.906 58.100 -0.032 0.000 1.258 50 Y CB -0.614 37.829 38.460 -0.028 0.000 0.979 50 Y HN 0.061 nan 8.280 nan 0.000 0.549 51 G N -0.748 107.998 108.800 -0.090 0.000 2.404 51 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.214 51 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.214 51 G C 1.789 176.589 174.900 -0.167 0.000 1.189 51 G CA 0.980 45.983 45.100 -0.162 0.000 0.789 51 G HN 0.392 nan 8.290 nan 0.000 0.533 52 V N 0.241 120.097 119.914 -0.096 0.000 2.343 52 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 52 V C 2.852 178.883 176.094 -0.105 0.000 1.051 52 V CA 2.822 65.076 62.300 -0.076 0.000 1.036 52 V CB -0.264 31.540 31.823 -0.032 0.000 0.654 52 V HN 0.374 nan 8.190 nan 0.000 0.451 53 Q N -0.211 119.509 119.800 -0.133 0.000 2.079 53 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 53 Q C 2.089 177.938 176.000 -0.252 0.000 0.974 53 Q CA 2.254 57.960 55.803 -0.162 0.000 0.840 53 Q CB -0.484 28.169 28.738 -0.141 0.000 0.898 53 Q HN 0.722 nan 8.270 nan 0.000 0.430 54 L N 0.090 121.085 121.223 -0.379 0.000 1.976 54 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 54 L C 1.832 178.556 176.870 -0.242 0.000 1.071 54 L CA 1.390 55.983 54.840 -0.412 0.000 0.746 54 L CB -0.045 41.626 42.059 -0.646 0.000 0.890 54 L HN 0.162 nan 8.230 nan 0.000 0.432 55 R N -0.072 120.309 120.500 -0.199 0.000 2.241 55 R HA -0.165 4.175 4.340 -0.000 0.000 0.224 55 R C 1.870 178.114 176.300 -0.093 0.000 1.101 55 R CA 0.959 56.983 56.100 -0.127 0.000 0.995 55 R CB -0.747 29.493 30.300 -0.101 0.000 0.870 55 R HN 0.491 nan 8.270 nan 0.000 0.463 56 E N 1.917 122.060 120.200 -0.096 0.000 2.008 56 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 56 E C 1.756 178.340 176.600 -0.026 0.000 0.986 56 E CA 1.863 58.233 56.400 -0.051 0.000 0.807 56 E CB -0.086 29.585 29.700 -0.048 0.000 0.766 56 E HN 0.398 nan 8.360 nan 0.000 0.450 57 K N 0.072 120.444 120.400 -0.046 0.000 2.209 57 K HA -0.225 4.094 4.320 -0.000 0.000 0.204 57 K C 2.202 178.804 176.600 0.003 0.000 1.048 57 K CA 1.438 57.759 56.287 0.057 0.000 0.940 57 K CB -0.180 32.339 32.500 0.031 0.000 0.729 57 K HN 0.013 nan 8.250 nan 0.000 0.451 58 Q N 2.390 122.150 119.800 -0.067 0.000 1.985 58 Q HA -0.222 4.118 4.340 -0.000 0.000 0.207 58 Q C 1.982 177.912 176.000 -0.116 0.000 0.996 58 Q CA 2.792 58.530 55.803 -0.109 0.000 0.851 58 Q CB -0.175 28.497 28.738 -0.109 0.000 0.921 58 Q HN 0.607 nan 8.270 nan 0.000 0.418 59 K N -0.976 119.383 120.400 -0.068 0.000 2.152 59 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 59 K C 1.845 178.439 176.600 -0.010 0.000 1.048 59 K CA 1.674 57.939 56.287 -0.038 0.000 0.933 59 K CB -0.527 31.970 32.500 -0.005 0.000 0.721 59 K HN 0.124 nan 8.250 nan 0.000 0.447 60 V N 1.780 121.698 119.914 0.005 0.000 2.255 60 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 60 V C 2.752 178.797 176.094 -0.082 0.000 1.051 60 V CA 2.250 64.591 62.300 0.069 0.000 1.018 60 V CB -0.703 31.234 31.823 0.190 0.000 0.641 60 V HN 0.449 nan 8.190 nan 0.000 0.445 61 R N -0.244 119.977 120.500 -0.465 0.000 2.148 61 R HA -0.073 4.267 4.340 -0.000 0.000 0.223 61 R C 2.490 178.616 176.300 -0.290 0.000 1.088 61 R CA 1.014 56.629 56.100 -0.808 0.000 0.985 61 R CB -0.078 29.493 30.300 -1.214 0.000 0.880 61 R HN 0.456 nan 8.270 nan 0.000 0.451 62 R N 0.117 120.512 120.500 -0.175 0.000 2.073 62 R HA -0.033 4.307 4.340 -0.000 0.000 0.229 62 R C 2.282 178.567 176.300 -0.025 0.000 1.120 62 R CA 1.432 57.471 56.100 -0.103 0.000 0.967 62 R CB -0.289 29.944 30.300 -0.111 0.000 0.862 62 R HN 0.249 nan 8.270 nan 0.000 0.436 63 I N -0.096 120.495 120.570 0.036 0.000 2.091 63 I HA -0.323 3.847 4.170 -0.000 0.000 0.239 63 I C 1.700 177.801 176.117 -0.026 0.000 1.061 63 I CA 1.644 62.963 61.300 0.032 0.000 1.317 63 I CB -0.362 37.693 38.000 0.091 0.000 1.031 63 I HN 0.140 nan 8.210 nan 0.000 0.401 64 Y N 1.083 121.353 120.300 -0.050 0.000 2.561 64 Y HA 0.170 4.720 4.550 -0.000 0.000 0.291 64 Y C 1.657 177.531 175.900 -0.043 0.000 1.141 64 Y CA 0.292 58.372 58.100 -0.033 0.000 1.303 64 Y CB -0.911 37.548 38.460 -0.000 0.000 1.015 64 Y HN 0.298 nan 8.280 nan 0.000 0.547 65 G N 1.352 110.198 108.800 0.076 0.000 2.354 65 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.278 65 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.278 65 G C -0.267 174.672 174.900 0.064 0.000 0.953 65 G CA 0.349 45.472 45.100 0.038 0.000 1.346 65 G HN 0.536 nan 8.290 nan 0.000 0.467 66 V N -0.275 119.659 119.914 0.033 0.000 3.102 66 V HA 0.852 4.972 4.120 -0.000 0.000 0.312 66 V C 0.661 176.787 176.094 0.053 0.000 1.135 66 V CA -1.948 60.399 62.300 0.077 0.000 1.022 66 V CB 1.880 33.789 31.823 0.144 0.000 1.056 66 V HN 0.340 nan 8.190 nan 0.000 0.436 67 L N 1.212 122.497 121.223 0.103 0.000 2.474 67 L HA 0.336 4.676 4.340 -0.000 0.000 0.259 67 L C 1.716 178.667 176.870 0.134 0.000 1.232 67 L CA 0.493 55.393 54.840 0.099 0.000 0.821 67 L CB -0.014 42.103 42.059 0.096 0.000 1.108 67 L HN 1.099 nan 8.230 nan 0.000 0.495 68 E N 0.367 120.644 120.200 0.128 0.000 2.299 68 E HA -0.085 4.265 4.350 -0.000 0.000 0.193 68 E C 1.977 178.684 176.600 0.179 0.000 0.998 68 E CA 0.813 57.327 56.400 0.190 0.000 0.851 68 E CB 0.115 29.901 29.700 0.144 0.000 0.795 68 E HN 0.478 nan 8.360 nan 0.000 0.492 69 R N 0.412 120.979 120.500 0.111 0.000 2.070 69 R HA -0.181 4.159 4.340 -0.000 0.000 0.227 69 R C 2.487 178.798 176.300 0.018 0.000 1.147 69 R CA 1.957 58.088 56.100 0.052 0.000 0.924 69 R CB -0.391 29.925 30.300 0.027 0.000 0.827 69 R HN 0.353 nan 8.270 nan 0.000 0.431 70 Q N -0.603 119.210 119.800 0.023 0.000 2.096 70 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 70 Q C 2.005 178.033 176.000 0.048 0.000 0.982 70 Q CA 1.736 57.486 55.803 -0.089 0.000 0.850 70 Q CB -0.702 28.049 28.738 0.021 0.000 0.901 70 Q HN 0.391 nan 8.270 nan 0.000 0.422 71 F N 1.801 121.801 119.950 0.083 0.000 2.161 71 F HA -0.129 4.398 4.527 -0.000 0.000 0.300 71 F C 2.397 178.220 175.800 0.039 0.000 1.089 71 F CA 1.698 59.776 58.000 0.131 0.000 1.282 71 F CB -0.088 38.966 39.000 0.091 0.000 1.010 71 F HN 0.020 nan 8.300 nan 0.000 0.485 72 R N 0.732 121.192 120.500 -0.067 0.000 2.093 72 R HA -0.085 4.255 4.340 -0.000 0.000 0.224 72 R C 2.218 178.398 176.300 -0.201 0.000 1.101 72 R CA 1.374 57.315 56.100 -0.266 0.000 0.979 72 R CB -1.010 29.206 30.300 -0.140 0.000 0.877 72 R HN 0.304 nan 8.270 nan 0.000 0.441 73 N N -0.269 118.323 118.700 -0.181 0.000 2.058 73 N HA -0.202 4.538 4.740 -0.000 0.000 0.191 73 N C 1.262 176.640 175.510 -0.219 0.000 1.037 73 N CA 1.532 54.442 53.050 -0.233 0.000 0.848 73 N CB -0.222 38.061 38.487 -0.340 0.000 1.021 73 N HN 0.234 nan 8.380 nan 0.000 0.422 74 Y N 0.051 120.290 120.300 -0.102 0.000 2.274 74 Y HA -0.173 4.377 4.550 0.000 0.000 0.290 74 Y C 2.250 178.053 175.900 -0.162 0.000 1.145 74 Y CA 0.994 59.024 58.100 -0.116 0.000 1.203 74 Y CB -0.960 37.442 38.460 -0.096 0.000 0.984 74 Y HN 0.211 nan 8.280 nan 0.000 0.533 75 Y N 1.117 121.278 120.300 -0.231 0.000 2.163 75 Y HA -0.217 4.333 4.550 -0.000 0.000 0.288 75 Y C 2.090 177.847 175.900 -0.238 0.000 1.136 75 Y CA 1.614 59.513 58.100 -0.335 0.000 1.147 75 Y CB -0.336 37.740 38.460 -0.641 0.000 0.987 75 Y HN -0.014 nan 8.280 nan 0.000 0.509 76 K N 0.063 120.324 120.400 -0.231 0.000 2.063 76 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 76 K C 2.155 178.624 176.600 -0.218 0.000 1.048 76 K CA 1.797 57.939 56.287 -0.242 0.000 0.928 76 K CB -0.275 32.141 32.500 -0.140 0.000 0.713 76 K HN 0.470 nan 8.250 nan 0.000 0.442 77 E N 0.961 121.071 120.200 -0.150 0.000 2.017 77 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 77 E C 2.051 178.577 176.600 -0.124 0.000 0.997 77 E CA 1.177 57.516 56.400 -0.102 0.000 0.804 77 E CB -0.114 29.567 29.700 -0.031 0.000 0.757 77 E HN 0.300 nan 8.360 nan 0.000 0.448 78 A N 0.924 123.661 122.820 -0.137 0.000 1.978 78 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 78 A C 2.275 179.731 177.584 -0.212 0.000 1.170 78 A CA 1.877 53.824 52.037 -0.150 0.000 0.636 78 A CB -0.643 18.272 19.000 -0.142 0.000 0.810 78 A HN 0.425 nan 8.150 nan 0.000 0.448 79 A N -1.099 121.522 122.820 -0.332 0.000 2.123 79 A HA 0.063 4.383 4.320 -0.000 0.000 0.214 79 A C 2.119 179.577 177.584 -0.210 0.000 1.152 79 A CA 1.141 52.969 52.037 -0.347 0.000 0.728 79 A CB -0.327 18.329 19.000 -0.573 0.000 0.814 79 A HN 0.555 nan 8.150 nan 0.000 0.464 80 R N -0.733 119.665 120.500 -0.169 0.000 2.057 80 R HA 0.101 4.441 4.340 -0.000 0.000 0.224 80 R C 0.414 176.662 176.300 -0.087 0.000 1.136 80 R CA 0.235 56.267 56.100 -0.113 0.000 0.968 80 R CB -0.235 30.008 30.300 -0.096 0.000 0.863 80 R HN 0.317 nan 8.270 nan 0.000 0.433 81 L N 2.677 123.851 121.223 -0.081 0.000 2.472 81 L HA -0.037 4.303 4.340 -0.000 0.000 0.273 81 L C 0.463 177.298 176.870 -0.059 0.000 1.254 81 L CA 0.550 55.353 54.840 -0.061 0.000 0.823 81 L CB -0.089 41.938 42.059 -0.054 0.000 1.096 81 L HN 0.263 nan 8.230 nan 0.000 0.521 82 K N 0.470 120.844 120.400 -0.045 0.000 2.132 82 K HA 0.597 4.917 4.320 -0.000 0.000 0.240 82 K C 0.263 176.839 176.600 -0.039 0.000 1.036 82 K CA 0.078 56.341 56.287 -0.039 0.000 0.888 82 K CB -0.221 32.262 32.500 -0.028 0.000 1.071 82 K HN 0.834 nan 8.250 nan 0.000 0.502 83 G N -0.107 108.673 108.800 -0.033 0.000 2.730 83 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.686 83 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.686 83 G C -1.220 173.660 174.900 -0.034 0.000 1.343 83 G CA -0.576 44.506 45.100 -0.029 0.000 0.826 83 G HN 0.838 nan 8.290 nan 0.000 0.582 84 N N 0.686 119.371 118.700 -0.024 0.000 2.411 84 N HA 0.290 5.030 4.740 -0.000 0.000 0.261 84 N C 1.776 177.265 175.510 -0.035 0.000 1.248 84 N CA 0.815 53.853 53.050 -0.020 0.000 0.885 84 N CB 0.748 39.234 38.487 -0.002 0.000 1.062 84 N HN 0.644 nan 8.380 nan 0.000 0.471 85 T N 1.440 115.964 114.554 -0.050 0.000 2.635 85 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 85 T C 1.982 176.658 174.700 -0.039 0.000 1.040 85 T CA 1.680 63.730 62.100 -0.084 0.000 1.156 85 T CB -0.710 68.081 68.868 -0.128 0.000 0.863 85 T HN 0.741 nan 8.240 nan 0.000 0.430 86 G N 1.262 110.067 108.800 0.008 0.000 2.513 86 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.219 86 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.219 86 G C 1.480 176.390 174.900 0.016 0.000 1.160 86 G CA 1.618 46.742 45.100 0.040 0.000 0.767 86 G HN 0.540 nan 8.290 nan 0.000 0.571 87 E N 1.316 121.515 120.200 -0.001 0.000 2.031 87 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 87 E C 2.283 178.861 176.600 -0.036 0.000 0.994 87 E CA 1.806 58.196 56.400 -0.016 0.000 0.800 87 E CB -0.793 28.896 29.700 -0.018 0.000 0.752 87 E HN 0.651 nan 8.360 nan 0.000 0.447 88 N N -0.007 118.667 118.700 -0.044 0.000 2.149 88 N HA -0.156 4.584 4.740 -0.000 0.000 0.188 88 N C 1.923 177.393 175.510 -0.066 0.000 1.019 88 N CA 1.129 54.144 53.050 -0.059 0.000 0.857 88 N CB -0.204 38.241 38.487 -0.070 0.000 0.997 88 N HN 0.136 nan 8.380 nan 0.000 0.426 89 L N 0.661 121.851 121.223 -0.055 0.000 1.951 89 L HA -0.252 4.088 4.340 -0.000 0.000 0.222 89 L C 2.105 178.927 176.870 -0.080 0.000 1.078 89 L CA 1.297 56.107 54.840 -0.050 0.000 0.778 89 L CB -0.794 41.274 42.059 0.015 0.000 0.893 89 L HN 0.151 nan 8.230 nan 0.000 0.436 90 L N -0.031 121.160 121.223 -0.054 0.000 2.129 90 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 90 L C 2.754 179.573 176.870 -0.085 0.000 1.087 90 L CA 1.948 56.752 54.840 -0.059 0.000 0.757 90 L CB -1.298 40.754 42.059 -0.012 0.000 0.896 90 L HN 0.268 nan 8.230 nan 0.000 0.434 91 A N -0.515 122.251 122.820 -0.091 0.000 1.865 91 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 91 A C 2.201 179.732 177.584 -0.090 0.000 1.191 91 A CA 1.895 53.879 52.037 -0.089 0.000 0.623 91 A CB -0.808 18.150 19.000 -0.070 0.000 0.826 91 A HN 0.290 nan 8.150 nan 0.000 0.444 92 L N -0.916 120.231 121.223 -0.128 0.000 1.994 92 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 92 L C 2.407 179.090 176.870 -0.311 0.000 1.071 92 L CA 1.429 56.144 54.840 -0.208 0.000 0.745 92 L CB -1.045 40.887 42.059 -0.212 0.000 0.892 92 L HN 0.278 nan 8.230 nan 0.000 0.431 93 L N -0.751 120.276 121.223 -0.326 0.000 2.079 93 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 93 L C 2.443 179.316 176.870 0.005 0.000 1.081 93 L CA 1.447 56.076 54.840 -0.351 0.000 0.752 93 L CB -0.837 40.810 42.059 -0.687 0.000 0.896 93 L HN 0.281 nan 8.230 nan 0.000 0.433 94 E N -0.495 119.752 120.200 0.077 0.000 2.427 94 E HA -0.046 4.304 4.350 -0.000 0.000 0.196 94 E C 2.125 178.764 176.600 0.066 0.000 1.028 94 E CA 0.797 57.306 56.400 0.182 0.000 0.864 94 E CB -0.235 29.478 29.700 0.022 0.000 0.813 94 E HN 0.344 nan 8.360 nan 0.000 0.514 95 G N -0.130 108.633 108.800 -0.061 0.000 2.777 95 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.211 95 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.211 95 G C 0.356 175.116 174.900 -0.234 0.000 1.149 95 G CA -0.405 44.564 45.100 -0.219 0.000 0.785 95 G HN 0.077 nan 8.290 nan 0.000 0.536 96 R N 0.166 120.595 120.500 -0.118 0.000 2.583 96 R HA 0.077 4.417 4.340 -0.000 0.000 0.274 96 R C 1.313 177.616 176.300 0.005 0.000 0.998 96 R CA -0.559 55.510 56.100 -0.051 0.000 1.081 96 R CB 0.792 31.108 30.300 0.025 0.000 0.940 96 R HN 0.154 nan 8.270 nan 0.000 0.413 97 L N 4.184 125.441 121.223 0.057 0.000 1.990 97 L HA -0.266 4.074 4.340 -0.000 0.000 0.213 97 L C 1.979 178.927 176.870 0.131 0.000 1.072 97 L CA 2.271 57.185 54.840 0.125 0.000 0.755 97 L CB -0.618 41.586 42.059 0.242 0.000 0.889 97 L HN 0.821 nan 8.230 nan 0.000 0.432 98 D N -1.261 119.217 120.400 0.131 0.000 2.158 98 D HA -0.297 4.343 4.640 -0.000 0.000 0.197 98 D C 1.799 178.192 176.300 0.155 0.000 0.995 98 D CA 1.809 55.888 54.000 0.132 0.000 0.846 98 D CB -0.744 40.123 40.800 0.112 0.000 0.941 98 D HN 0.553 nan 8.370 nan 0.000 0.456 99 N N 0.617 119.409 118.700 0.152 0.000 2.106 99 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 99 N C 1.984 177.635 175.510 0.235 0.000 1.029 99 N CA 1.891 55.053 53.050 0.185 0.000 0.848 99 N CB -0.162 38.441 38.487 0.194 0.000 1.007 99 N HN 0.049 nan 8.380 nan 0.000 0.423 100 V N 0.220 120.244 119.914 0.183 0.000 2.252 100 V HA -0.251 3.869 4.120 -0.000 0.000 0.249 100 V C 2.374 178.606 176.094 0.230 0.000 1.056 100 V CA 1.762 64.186 62.300 0.206 0.000 1.022 100 V CB -0.798 31.084 31.823 0.098 0.000 0.641 100 V HN 0.226 nan 8.190 nan 0.000 0.445 101 V N -0.646 119.422 119.914 0.256 0.000 2.370 101 V HA -0.346 3.774 4.120 -0.000 0.000 0.252 101 V C 2.228 178.488 176.094 0.276 0.000 1.068 101 V CA 2.725 65.238 62.300 0.354 0.000 1.061 101 V CB -0.957 31.053 31.823 0.310 0.000 0.656 101 V HN 0.683 nan 8.190 nan 0.000 0.455 102 Y N 1.502 121.867 120.300 0.108 0.000 2.145 102 Y HA -0.167 4.383 4.550 0.000 0.000 0.286 102 Y C 2.697 178.598 175.900 0.002 0.000 1.145 102 Y CA 1.564 59.692 58.100 0.047 0.000 1.148 102 Y CB -0.346 38.129 38.460 0.026 0.000 0.981 102 Y HN 0.050 nan 8.280 nan 0.000 0.507 103 R N 0.106 120.529 120.500 -0.129 0.000 2.152 103 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 103 R C 2.164 178.301 176.300 -0.271 0.000 1.117 103 R CA 1.731 57.689 56.100 -0.236 0.000 0.981 103 R CB -0.823 29.527 30.300 0.083 0.000 0.870 103 R HN 0.512 nan 8.270 nan 0.000 0.451 104 M N -1.194 118.277 119.600 -0.215 0.000 2.419 104 M HA 0.069 4.549 4.480 -0.000 0.000 0.264 104 M C 1.246 177.188 176.300 -0.597 0.000 1.082 104 M CA 1.324 56.377 55.300 -0.412 0.000 1.119 104 M CB 0.156 32.477 32.600 -0.465 0.000 1.398 104 M HN 0.394 nan 8.290 nan 0.000 0.453 105 G N -0.659 107.883 108.800 -0.431 0.000 2.179 105 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 105 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 105 G C 0.532 175.318 174.900 -0.190 0.000 0.990 105 G CA -0.090 44.816 45.100 -0.323 0.000 0.646 105 G HN 0.360 nan 8.290 nan 0.000 0.517 106 F N 1.465 121.422 119.950 0.013 0.000 2.269 106 F HA 0.296 4.823 4.527 -0.000 0.000 0.301 106 F C 2.036 177.864 175.800 0.046 0.000 1.082 106 F CA 1.178 59.195 58.000 0.028 0.000 1.360 106 F CB -0.347 38.674 39.000 0.035 0.000 1.041 106 F HN 0.434 nan 8.300 nan 0.000 0.512 107 G N -1.691 107.253 108.800 0.241 0.000 2.482 107 G HA2 0.533 4.493 3.960 -0.000 0.000 0.317 107 G HA3 0.533 4.493 3.960 -0.000 0.000 0.317 107 G C 0.544 175.578 174.900 0.223 0.000 1.241 107 G CA -0.151 45.071 45.100 0.204 0.000 0.967 107 G HN 0.165 nan 8.290 nan 0.000 0.482 108 A N 0.924 123.843 122.820 0.165 0.000 1.972 108 A HA 0.325 4.645 4.320 -0.000 0.000 0.219 108 A C 1.441 179.188 177.584 0.272 0.000 1.169 108 A CA 2.196 54.338 52.037 0.175 0.000 0.635 108 A CB -0.261 18.800 19.000 0.103 0.000 0.810 108 A HN 1.047 nan 8.150 nan 0.000 0.446 109 T N -3.915 110.738 114.554 0.165 0.000 2.731 109 T HA 0.409 4.759 4.350 -0.000 0.000 0.300 109 T C 0.548 175.082 174.700 -0.277 0.000 1.283 109 T CA -0.488 61.508 62.100 -0.173 0.000 1.005 109 T CB 0.841 69.620 68.868 -0.148 0.000 1.420 109 T HN 0.215 nan 8.240 nan 0.000 0.503 110 R N 0.341 120.496 120.500 -0.576 0.000 2.115 110 R HA 0.075 4.415 4.340 -0.000 0.000 0.230 110 R C 2.444 178.686 176.300 -0.096 0.000 1.111 110 R CA 1.378 57.309 56.100 -0.282 0.000 0.976 110 R CB -0.512 29.602 30.300 -0.310 0.000 0.870 110 R HN 0.596 nan 8.270 nan 0.000 0.445 111 A N 1.362 124.125 122.820 -0.095 0.000 1.877 111 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 111 A C 2.055 179.635 177.584 -0.006 0.000 1.186 111 A CA 1.517 53.538 52.037 -0.027 0.000 0.620 111 A CB -0.412 18.575 19.000 -0.021 0.000 0.822 111 A HN 0.391 nan 8.150 nan 0.000 0.443 112 E N -0.252 119.943 120.200 -0.008 0.000 2.150 112 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 112 E C 2.085 178.699 176.600 0.024 0.000 0.985 112 E CA 0.863 57.265 56.400 0.004 0.000 0.814 112 E CB -0.227 29.486 29.700 0.022 0.000 0.752 112 E HN 0.530 nan 8.360 nan 0.000 0.466 113 A N 1.647 124.500 122.820 0.055 0.000 1.902 113 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 113 A C 2.209 179.838 177.584 0.075 0.000 1.181 113 A CA 1.521 53.615 52.037 0.096 0.000 0.623 113 A CB -0.580 18.508 19.000 0.146 0.000 0.818 113 A HN 0.233 nan 8.150 nan 0.000 0.443 114 R N -0.449 120.087 120.500 0.060 0.000 2.105 114 R HA -0.215 4.125 4.340 -0.000 0.000 0.239 114 R C 2.373 178.718 176.300 0.074 0.000 1.135 114 R CA 1.895 58.037 56.100 0.070 0.000 0.967 114 R CB -0.287 30.050 30.300 0.062 0.000 0.861 114 R HN 0.749 nan 8.270 nan 0.000 0.442 115 Q N 0.403 120.229 119.800 0.044 0.000 2.079 115 Q HA -0.127 4.213 4.340 -0.000 0.000 0.200 115 Q C 2.212 178.212 176.000 -0.000 0.000 0.974 115 Q CA 1.362 57.181 55.803 0.027 0.000 0.840 115 Q CB -0.025 28.662 28.738 -0.086 0.000 0.898 115 Q HN 0.427 nan 8.270 nan 0.000 0.430 116 L N 0.043 121.246 121.223 -0.033 0.000 2.042 116 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 116 L C 2.433 179.335 176.870 0.053 0.000 1.076 116 L CA 0.886 55.715 54.840 -0.019 0.000 0.749 116 L CB -0.543 41.519 42.059 0.005 0.000 0.893 116 L HN 0.149 nan 8.230 nan 0.000 0.432 117 V N -0.855 119.099 119.914 0.067 0.000 2.261 117 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 117 V C 2.557 178.698 176.094 0.079 0.000 1.047 117 V CA 2.096 64.434 62.300 0.062 0.000 1.015 117 V CB -0.542 31.323 31.823 0.070 0.000 0.642 117 V HN 0.373 nan 8.190 nan 0.000 0.446 118 S N -0.893 114.880 115.700 0.122 0.000 2.400 118 S HA -0.211 4.259 4.470 -0.000 0.000 0.232 118 S C 1.665 176.324 174.600 0.099 0.000 1.025 118 S CA 1.364 59.631 58.200 0.111 0.000 0.993 118 S CB -0.445 62.837 63.200 0.138 0.000 0.808 118 S HN 0.708 nan 8.310 nan 0.000 0.478 119 H N 1.195 120.264 119.070 -0.003 0.000 2.556 119 H HA 0.229 4.785 4.556 -0.000 0.000 0.273 119 H C 1.231 176.548 175.328 -0.018 0.000 1.030 119 H CA 0.300 56.344 56.048 -0.008 0.000 1.156 119 H CB -0.086 29.673 29.762 -0.004 0.000 1.326 119 H HN 0.102 nan 8.280 nan 0.000 0.609 120 K N -0.140 120.297 120.400 0.063 0.000 3.193 120 K HA -0.261 4.059 4.320 -0.000 0.000 0.294 120 K C 0.579 177.184 176.600 0.007 0.000 1.185 120 K CA 0.678 56.972 56.287 0.012 0.000 0.866 120 K CB -1.565 30.929 32.500 -0.009 0.000 1.227 120 K HN 0.456 nan 8.250 nan 0.000 0.467 121 A N 0.558 123.396 122.820 0.030 0.000 2.276 121 A HA 0.302 4.622 4.320 -0.000 0.000 0.212 121 A C 0.640 178.184 177.584 -0.067 0.000 1.230 121 A CA 0.131 52.163 52.037 -0.008 0.000 0.844 121 A CB 0.024 19.028 19.000 0.008 0.000 0.860 121 A HN 0.291 nan 8.150 nan 0.000 0.486 122 I N 0.414 120.944 120.570 -0.066 0.000 2.619 122 I HA 0.394 4.564 4.170 -0.000 0.000 0.292 122 I C -0.321 175.742 176.117 -0.091 0.000 1.100 122 I CA -0.655 60.578 61.300 -0.111 0.000 1.043 122 I CB 2.162 40.113 38.000 -0.082 0.000 1.239 122 I HN 0.370 nan 8.210 nan 0.000 0.420 123 M N 4.976 124.514 119.600 -0.103 0.000 2.724 123 M HA 0.865 5.345 4.480 -0.000 0.000 0.310 123 M C -1.566 174.704 176.300 -0.050 0.000 1.217 123 M CA -0.879 54.375 55.300 -0.076 0.000 0.894 123 M CB 2.510 35.071 32.600 -0.065 0.000 1.719 123 M HN 0.213 nan 8.290 nan 0.000 0.479 124 V N 2.658 122.548 119.914 -0.040 0.000 2.488 124 V HA 0.317 4.437 4.120 -0.000 0.000 0.293 124 V C -0.451 175.657 176.094 0.024 0.000 1.027 124 V CA -0.693 61.614 62.300 0.013 0.000 0.862 124 V CB 1.160 32.998 31.823 0.024 0.000 1.008 124 V HN 1.081 nan 8.190 nan 0.000 0.428 125 N N 4.166 122.893 118.700 0.045 0.000 2.740 125 N HA -0.236 4.504 4.740 -0.000 0.000 0.248 125 N C 1.072 176.594 175.510 0.021 0.000 1.062 125 N CA 1.558 54.635 53.050 0.044 0.000 0.704 125 N CB -0.929 37.595 38.487 0.062 0.000 0.968 125 N HN 1.496 nan 8.380 nan 0.000 0.547 126 G N 0.261 109.065 108.800 0.007 0.000 4.677 126 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.215 126 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.215 126 G C -0.002 174.887 174.900 -0.019 0.000 1.506 126 G CA 0.343 45.440 45.100 -0.004 0.000 1.016 126 G HN 0.745 nan 8.290 nan 0.000 0.653 127 R N 1.144 121.631 120.500 -0.022 0.000 2.623 127 R HA 0.488 4.828 4.340 -0.000 0.000 0.271 127 R C 0.110 176.371 176.300 -0.065 0.000 1.043 127 R CA -0.133 55.943 56.100 -0.040 0.000 1.083 127 R CB 0.769 31.045 30.300 -0.040 0.000 0.974 127 R HN 0.338 nan 8.270 nan 0.000 0.436 128 V N 2.982 122.854 119.914 -0.070 0.000 2.732 128 V HA 0.239 4.359 4.120 -0.000 0.000 0.297 128 V C 0.161 176.178 176.094 -0.129 0.000 1.060 128 V CA -0.563 61.686 62.300 -0.085 0.000 1.038 128 V CB 1.558 33.343 31.823 -0.063 0.000 1.003 128 V HN 0.584 nan 8.190 nan 0.000 0.481 129 V N 4.199 124.021 119.914 -0.153 0.000 2.525 129 V HA 0.393 4.513 4.120 -0.000 0.000 0.299 129 V C 0.172 176.192 176.094 -0.123 0.000 1.034 129 V CA -0.663 61.504 62.300 -0.221 0.000 0.863 129 V CB 1.862 33.415 31.823 -0.451 0.000 0.999 129 V HN 1.004 nan 8.190 nan 0.000 0.423 130 N N 4.350 122.999 118.700 -0.085 0.000 2.328 130 N HA 0.198 4.938 4.740 -0.000 0.000 0.247 130 N C -0.324 175.187 175.510 0.001 0.000 1.165 130 N CA -0.108 52.926 53.050 -0.027 0.000 0.873 130 N CB 1.540 40.014 38.487 -0.021 0.000 1.125 130 N HN 0.678 nan 8.380 nan 0.000 0.513 131 I N 0.495 121.065 120.570 -0.000 0.000 2.382 131 I HA 0.407 4.577 4.170 -0.000 0.000 0.286 131 I C 0.984 177.170 176.117 0.116 0.000 1.002 131 I CA -0.519 60.816 61.300 0.059 0.000 1.135 131 I CB 1.564 39.607 38.000 0.070 0.000 1.288 131 I HN 0.027 nan 8.210 nan 0.000 0.448 132 A N 4.364 127.253 122.820 0.114 0.000 1.972 132 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 132 A C 1.921 179.599 177.584 0.157 0.000 1.169 132 A CA 1.771 53.886 52.037 0.130 0.000 0.635 132 A CB -0.574 18.494 19.000 0.113 0.000 0.810 132 A HN 0.849 nan 8.150 nan 0.000 0.446 133 S N -1.651 114.152 115.700 0.171 0.000 2.720 133 S HA 0.083 4.553 4.470 -0.000 0.000 0.222 133 S C 0.256 174.980 174.600 0.207 0.000 0.958 133 S CA -0.404 57.917 58.200 0.201 0.000 0.943 133 S CB -0.751 62.579 63.200 0.217 0.000 0.779 133 S HN 0.422 nan 8.310 nan 0.000 0.526 134 Y N 3.267 123.601 120.300 0.057 0.000 2.465 134 Y HA 0.250 4.800 4.550 -0.000 0.000 0.331 134 Y C 0.441 176.339 175.900 -0.003 0.000 1.102 134 Y CA -0.915 57.203 58.100 0.030 0.000 1.358 134 Y CB 0.415 38.885 38.460 0.016 0.000 1.213 134 Y HN 0.320 nan 8.280 nan 0.000 0.525 135 Q N 5.808 125.277 119.800 -0.552 0.000 2.337 135 Q HA 0.387 4.727 4.340 -0.000 0.000 0.255 135 Q C -1.339 174.207 176.000 -0.756 0.000 0.997 135 Q CA -0.583 54.921 55.803 -0.498 0.000 0.925 135 Q CB 0.476 29.043 28.738 -0.286 0.000 1.212 135 Q HN 0.627 nan 8.270 nan 0.000 0.436 136 V N 4.101 123.673 119.914 -0.570 0.000 2.427 136 V HA 0.158 4.278 4.120 -0.000 0.000 0.268 136 V C 0.146 175.984 176.094 -0.428 0.000 1.046 136 V CA -0.143 61.846 62.300 -0.517 0.000 0.970 136 V CB 1.098 32.586 31.823 -0.560 0.000 1.001 136 V HN 0.777 nan 8.190 nan 0.000 0.476 137 S N 7.400 123.002 115.700 -0.162 0.000 2.707 137 S HA 0.511 4.981 4.470 -0.000 0.000 0.276 137 S C -2.290 172.505 174.600 0.326 0.000 1.179 137 S CA -0.944 57.296 58.200 0.067 0.000 0.992 137 S CB 1.357 64.578 63.200 0.036 0.000 1.030 137 S HN 0.674 nan 8.310 nan 0.000 0.554 138 P HA 0.163 nan 4.420 nan 0.000 0.272 138 P C -0.315 177.108 177.300 0.205 0.000 1.240 138 P CA -0.008 63.281 63.100 0.314 0.000 0.791 138 P CB 0.227 32.009 31.700 0.137 0.000 0.978 139 N N -2.021 116.780 118.700 0.168 0.000 2.900 139 N HA -0.128 4.612 4.740 -0.000 0.000 0.240 139 N C -0.496 175.097 175.510 0.139 0.000 0.953 139 N CA 1.242 54.366 53.050 0.123 0.000 0.950 139 N CB -1.482 37.057 38.487 0.087 0.000 1.102 139 N HN 0.575 nan 8.380 nan 0.000 0.593 140 D N 1.216 121.729 120.400 0.188 0.000 2.264 140 D HA 0.288 4.928 4.640 -0.000 0.000 0.250 140 D C 0.770 177.175 176.300 0.176 0.000 1.113 140 D CA -0.206 53.894 54.000 0.166 0.000 0.871 140 D CB 1.819 42.715 40.800 0.161 0.000 1.167 140 D HN 0.083 nan 8.370 nan 0.000 0.447 141 V N 0.374 120.370 119.914 0.136 0.000 2.465 141 V HA 0.458 4.578 4.120 -0.000 0.000 0.279 141 V C 0.005 176.174 176.094 0.126 0.000 1.045 141 V CA -0.643 61.736 62.300 0.131 0.000 0.938 141 V CB 1.439 33.320 31.823 0.096 0.000 0.986 141 V HN 0.183 nan 8.190 nan 0.000 0.467 142 V N 5.598 125.608 119.914 0.159 0.000 2.325 142 V HA 0.590 4.710 4.120 -0.000 0.000 0.280 142 V C 0.383 176.547 176.094 0.117 0.000 1.016 142 V CA 0.264 62.648 62.300 0.139 0.000 0.818 142 V CB 0.853 32.798 31.823 0.204 0.000 1.019 142 V HN 1.234 nan 8.190 nan 0.000 0.434 143 S N 5.085 120.766 115.700 -0.032 0.000 2.726 143 S HA 0.801 5.271 4.470 -0.000 0.000 0.308 143 S C -0.343 174.039 174.600 -0.364 0.000 1.115 143 S CA -0.915 57.193 58.200 -0.154 0.000 0.965 143 S CB 1.911 65.094 63.200 -0.028 0.000 1.145 143 S HN 0.365 nan 8.310 nan 0.000 0.532 144 I N 1.189 121.496 120.570 -0.437 0.000 2.764 144 I HA 0.325 4.495 4.170 -0.000 0.000 0.294 144 I C 0.754 176.768 176.117 -0.171 0.000 1.045 144 I CA -0.942 60.139 61.300 -0.364 0.000 1.340 144 I CB 0.472 38.286 38.000 -0.310 0.000 1.436 144 I HN 0.436 nan 8.210 nan 0.000 0.567 145 R N 2.886 123.309 120.500 -0.128 0.000 2.491 145 R HA 0.037 4.377 4.340 -0.000 0.000 0.283 145 R C 0.827 177.097 176.300 -0.051 0.000 1.072 145 R CA -0.146 55.910 56.100 -0.074 0.000 1.048 145 R CB 0.347 30.614 30.300 -0.055 0.000 0.983 145 R HN 0.533 nan 8.270 nan 0.000 0.450 146 E N 2.157 122.336 120.200 -0.035 0.000 2.171 146 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 146 E C 1.139 177.730 176.600 -0.016 0.000 0.997 146 E CA 1.634 58.021 56.400 -0.022 0.000 0.810 146 E CB 0.070 29.761 29.700 -0.015 0.000 0.738 146 E HN 0.362 nan 8.360 nan 0.000 0.467 147 K N -0.184 120.206 120.400 -0.017 0.000 2.305 147 K HA 0.163 4.483 4.320 -0.000 0.000 0.199 147 K C 1.579 178.173 176.600 -0.009 0.000 1.047 147 K CA 0.985 57.266 56.287 -0.010 0.000 0.976 147 K CB 0.099 32.594 32.500 -0.008 0.000 0.765 147 K HN 0.126 nan 8.250 nan 0.000 0.474 148 A N 0.648 123.458 122.820 -0.017 0.000 2.275 148 A HA 0.036 4.356 4.320 -0.000 0.000 0.212 148 A C 1.027 178.602 177.584 -0.016 0.000 1.201 148 A CA 0.335 52.362 52.037 -0.016 0.000 0.843 148 A CB -0.022 18.960 19.000 -0.029 0.000 0.873 148 A HN -0.039 nan 8.150 nan 0.000 0.492 149 K N 0.106 120.497 120.400 -0.014 0.000 2.555 149 K HA 0.013 4.333 4.320 -0.000 0.000 0.193 149 K C 0.719 177.322 176.600 0.005 0.000 1.032 149 K CA 0.768 57.053 56.287 -0.005 0.000 1.004 149 K CB 0.127 32.625 32.500 -0.004 0.000 0.804 149 K HN 0.302 nan 8.250 nan 0.000 0.496 150 K N 0.549 120.951 120.400 0.004 0.000 2.365 150 K HA 0.011 4.331 4.320 -0.000 0.000 0.195 150 K C 0.361 176.966 176.600 0.009 0.000 1.079 150 K CA 0.144 56.436 56.287 0.007 0.000 0.979 150 K CB 0.157 32.661 32.500 0.005 0.000 0.929 150 K HN 0.271 nan 8.250 nan 0.000 0.523 151 Q N 1.140 120.945 119.800 0.008 0.000 2.269 151 Q HA -0.008 4.332 4.340 -0.000 0.000 0.300 151 Q C 0.603 176.611 176.000 0.013 0.000 1.070 151 Q CA 0.626 56.435 55.803 0.009 0.000 0.957 151 Q CB 0.817 29.559 28.738 0.007 0.000 1.131 151 Q HN 0.160 nan 8.270 nan 0.000 0.377 152 S N 3.395 119.102 115.700 0.012 0.000 2.402 152 S HA -0.327 4.143 4.470 -0.000 0.000 0.233 152 S C 1.804 176.415 174.600 0.018 0.000 1.030 152 S CA 1.214 59.423 58.200 0.014 0.000 1.003 152 S CB -0.344 62.863 63.200 0.012 0.000 0.813 152 S HN 0.826 nan 8.310 nan 0.000 0.477 153 R N 1.290 121.799 120.500 0.015 0.000 2.094 153 R HA -0.118 4.222 4.340 -0.000 0.000 0.239 153 R C 2.421 178.741 176.300 0.032 0.000 1.137 153 R CA 2.205 58.316 56.100 0.017 0.000 0.943 153 R CB -0.730 29.573 30.300 0.005 0.000 0.850 153 R HN 0.537 nan 8.270 nan 0.000 0.433 154 V N -1.088 118.848 119.914 0.037 0.000 2.719 154 V HA -0.011 4.109 4.120 -0.000 0.000 0.252 154 V C 2.082 178.215 176.094 0.065 0.000 1.065 154 V CA 1.758 64.097 62.300 0.065 0.000 1.086 154 V CB -0.473 31.385 31.823 0.059 0.000 0.700 154 V HN 0.179 nan 8.190 nan 0.000 0.467 155 K N 1.812 122.237 120.400 0.042 0.000 2.209 155 K HA 0.116 4.436 4.320 -0.000 0.000 0.204 155 K C 1.948 178.568 176.600 0.033 0.000 1.048 155 K CA 1.795 58.104 56.287 0.036 0.000 0.940 155 K CB -0.647 31.867 32.500 0.025 0.000 0.729 155 K HN 0.594 nan 8.250 nan 0.000 0.451 156 A N -0.330 122.509 122.820 0.032 0.000 1.997 156 A HA 0.295 4.615 4.320 -0.000 0.000 0.212 156 A C 2.211 179.813 177.584 0.029 0.000 1.178 156 A CA 0.958 53.011 52.037 0.026 0.000 0.698 156 A CB -0.532 18.481 19.000 0.022 0.000 0.842 156 A HN 0.316 nan 8.150 nan 0.000 0.458 157 A N 0.082 122.928 122.820 0.043 0.000 1.855 157 A HA 0.000 4.320 4.320 -0.000 0.000 0.215 157 A C 1.925 179.528 177.584 0.033 0.000 1.191 157 A CA 1.488 53.553 52.037 0.047 0.000 0.613 157 A CB -0.549 18.498 19.000 0.079 0.000 0.829 157 A HN 0.344 nan 8.150 nan 0.000 0.442 158 L N -0.029 121.228 121.223 0.058 0.000 2.201 158 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 158 L C 2.382 179.259 176.870 0.013 0.000 1.105 158 L CA 2.013 56.877 54.840 0.041 0.000 0.775 158 L CB -1.393 40.726 42.059 0.100 0.000 0.913 158 L HN 0.678 nan 8.230 nan 0.000 0.440 159 E N 0.379 120.590 120.200 0.018 0.000 2.077 159 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 159 E C 2.297 178.894 176.600 -0.004 0.000 0.989 159 E CA 0.872 57.277 56.400 0.008 0.000 0.800 159 E CB 0.088 29.795 29.700 0.012 0.000 0.746 159 E HN 0.466 nan 8.360 nan 0.000 0.452 160 L N 0.144 121.363 121.223 -0.006 0.000 2.313 160 L HA 0.028 4.368 4.340 -0.000 0.000 0.214 160 L C 2.522 179.372 176.870 -0.034 0.000 1.119 160 L CA 0.519 55.350 54.840 -0.014 0.000 0.809 160 L CB -0.274 41.781 42.059 -0.007 0.000 0.933 160 L HN 0.169 nan 8.230 nan 0.000 0.449 161 A N -0.149 122.643 122.820 -0.047 0.000 2.070 161 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 161 A C 0.985 178.525 177.584 -0.074 0.000 1.159 161 A CA 0.576 52.564 52.037 -0.083 0.000 0.656 161 A CB -0.424 18.509 19.000 -0.112 0.000 0.800 161 A HN 0.409 nan 8.150 nan 0.000 0.453 162 E N -0.548 119.622 120.200 -0.049 0.000 2.442 162 E HA 0.116 4.466 4.350 -0.000 0.000 0.262 162 E C 0.268 176.840 176.600 -0.046 0.000 1.004 162 E CA 0.308 56.682 56.400 -0.042 0.000 0.928 162 E CB 0.098 29.782 29.700 -0.026 0.000 0.937 162 E HN 0.478 nan 8.360 nan 0.000 0.446 163 Q N -0.193 119.579 119.800 -0.047 0.000 2.204 163 Q HA -0.296 4.044 4.340 -0.000 0.000 0.158 163 Q C -0.252 175.713 176.000 -0.059 0.000 0.604 163 Q CA 1.434 57.209 55.803 -0.046 0.000 1.414 163 Q CB -0.925 27.792 28.738 -0.035 0.000 1.448 163 Q HN 0.510 nan 8.270 nan 0.000 0.905 164 R N 2.021 122.479 120.500 -0.071 0.000 2.347 164 R HA 0.219 4.559 4.340 -0.000 0.000 0.304 164 R C 0.231 176.463 176.300 -0.112 0.000 1.072 164 R CA -0.049 55.998 56.100 -0.089 0.000 0.980 164 R CB 0.601 30.841 30.300 -0.099 0.000 0.986 164 R HN 0.181 nan 8.270 nan 0.000 0.448 165 E N 2.527 122.658 120.200 -0.116 0.000 2.390 165 E HA 0.047 4.397 4.350 -0.000 0.000 0.261 165 E C -0.735 175.751 176.600 -0.190 0.000 1.076 165 E CA -0.212 56.106 56.400 -0.137 0.000 0.905 165 E CB 0.718 30.345 29.700 -0.121 0.000 0.984 165 E HN 0.193 nan 8.360 nan 0.000 0.427 166 K N 2.655 122.922 120.400 -0.222 0.000 2.295 166 K HA 0.435 4.755 4.320 -0.000 0.000 0.239 166 K C -2.372 173.988 176.600 -0.400 0.000 0.991 166 K CA -1.815 54.287 56.287 -0.309 0.000 0.845 166 K CB 0.996 33.322 32.500 -0.291 0.000 1.197 166 K HN 0.398 nan 8.250 nan 0.000 0.441 167 P HA -0.044 nan 4.420 nan 0.000 0.269 167 P C 0.326 177.195 177.300 -0.719 0.000 1.215 167 P CA -0.087 62.446 63.100 -0.945 0.000 0.780 167 P CB 0.689 31.109 31.700 -2.134 0.000 0.898 168 T N -1.977 112.316 114.554 -0.436 0.000 2.849 168 T HA -0.176 4.174 4.350 -0.000 0.000 0.270 168 T C 1.217 175.840 174.700 -0.129 0.000 1.066 168 T CA 0.982 62.970 62.100 -0.185 0.000 1.130 168 T CB -1.079 67.773 68.868 -0.026 0.000 0.864 168 T HN 0.691 nan 8.240 nan 0.000 0.481 169 W N 1.280 122.505 121.300 -0.125 0.000 3.345 169 W HA 0.695 5.356 4.660 0.000 0.000 0.282 169 W C -0.121 176.255 176.519 -0.238 0.000 1.302 169 W CA -1.124 56.092 57.345 -0.216 0.000 1.724 169 W CB -0.380 28.925 29.460 -0.258 0.000 1.104 169 W HN 0.131 nan 8.180 nan 0.000 0.694 170 L N 0.817 121.784 121.223 -0.427 0.000 2.322 170 L HA 0.615 4.955 4.340 -0.000 0.000 0.252 170 L C -1.096 175.652 176.870 -0.204 0.000 1.055 170 L CA -1.391 53.286 54.840 -0.271 0.000 0.849 170 L CB 2.269 44.115 42.059 -0.354 0.000 1.446 170 L HN -0.226 nan 8.230 nan 0.000 0.416 171 E N 0.850 120.978 120.200 -0.120 0.000 2.651 171 E HA 0.358 4.708 4.350 -0.000 0.000 0.360 171 E C -1.558 175.007 176.600 -0.058 0.000 0.932 171 E CA -0.356 55.985 56.400 -0.097 0.000 0.761 171 E CB 1.345 31.006 29.700 -0.064 0.000 1.462 171 E HN 0.409 nan 8.360 nan 0.000 0.392 172 V N 0.349 120.208 119.914 -0.091 0.000 3.096 172 V HA 0.777 4.897 4.120 -0.000 0.000 0.319 172 V C -0.321 175.747 176.094 -0.043 0.000 1.082 172 V CA -0.545 61.714 62.300 -0.068 0.000 1.022 172 V CB 1.999 33.717 31.823 -0.174 0.000 1.103 172 V HN 0.655 nan 8.190 nan 0.000 0.455 173 D N 1.096 121.496 120.400 -0.001 0.000 2.375 173 D HA 0.508 5.148 4.640 -0.000 0.000 0.259 173 D C 0.926 177.240 176.300 0.024 0.000 1.235 173 D CA 0.184 54.189 54.000 0.008 0.000 0.924 173 D CB 1.610 42.426 40.800 0.027 0.000 1.143 173 D HN 0.870 nan 8.370 nan 0.000 0.529 174 A N 2.985 125.803 122.820 -0.004 0.000 1.940 174 A HA -0.188 4.132 4.320 -0.000 0.000 0.221 174 A C 1.991 179.594 177.584 0.033 0.000 1.190 174 A CA 2.345 54.387 52.037 0.009 0.000 0.647 174 A CB -0.795 18.196 19.000 -0.014 0.000 0.821 174 A HN 0.593 nan 8.150 nan 0.000 0.457 175 G N -0.597 108.216 108.800 0.023 0.000 2.511 175 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 175 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 175 G C 1.443 176.365 174.900 0.038 0.000 1.218 175 G CA 1.034 46.149 45.100 0.025 0.000 0.788 175 G HN 0.443 nan 8.290 nan 0.000 0.560 176 K N 0.038 120.464 120.400 0.044 0.000 2.486 176 K HA 0.187 4.507 4.320 -0.000 0.000 0.194 176 K C 1.200 177.848 176.600 0.079 0.000 1.033 176 K CA -0.024 56.294 56.287 0.050 0.000 1.004 176 K CB -0.211 32.317 32.500 0.046 0.000 0.798 176 K HN 0.492 nan 8.250 nan 0.000 0.495 177 M N 0.563 120.232 119.600 0.115 0.000 2.503 177 M HA -0.278 4.202 4.480 -0.000 0.000 0.199 177 M C -0.353 176.129 176.300 0.305 0.000 0.466 177 M CA 1.108 56.540 55.300 0.220 0.000 0.510 177 M CB -1.590 31.105 32.600 0.158 0.000 1.858 177 M HN 0.159 nan 8.290 nan 0.000 0.799 178 E N -0.515 119.827 120.200 0.237 0.000 2.803 178 E HA 0.854 5.204 4.350 -0.000 0.000 0.250 178 E C 0.592 177.386 176.600 0.322 0.000 1.102 178 E CA -0.435 56.112 56.400 0.246 0.000 1.017 178 E CB 1.489 31.264 29.700 0.125 0.000 1.346 178 E HN 0.326 nan 8.360 nan 0.000 0.532 179 G N -0.293 108.654 108.800 0.244 0.000 2.519 179 G HA2 0.450 4.410 3.960 -0.000 0.000 0.292 179 G HA3 0.450 4.410 3.960 -0.000 0.000 0.292 179 G C -1.372 173.630 174.900 0.170 0.000 1.507 179 G CA -0.544 44.672 45.100 0.194 0.000 0.806 179 G HN 0.459 nan 8.290 nan 0.000 0.523 180 T N -1.923 112.716 114.554 0.141 0.000 2.912 180 T HA 0.621 4.971 4.350 -0.000 0.000 0.299 180 T C -1.367 173.467 174.700 0.223 0.000 1.052 180 T CA -0.680 61.517 62.100 0.162 0.000 0.996 180 T CB 1.993 70.920 68.868 0.099 0.000 1.070 180 T HN 0.790 nan 8.240 nan 0.000 0.465 181 F N 4.032 124.042 119.950 0.099 0.000 2.384 181 F HA 0.398 4.925 4.527 -0.000 0.000 0.359 181 F C 1.426 177.297 175.800 0.117 0.000 1.143 181 F CA -1.342 56.738 58.000 0.133 0.000 1.216 181 F CB 0.324 39.405 39.000 0.136 0.000 1.512 181 F HN 0.545 nan 8.300 nan 0.000 0.573 182 K N 3.619 123.949 120.400 -0.117 0.000 1.990 182 K HA -0.175 4.145 4.320 -0.000 0.000 0.225 182 K C 0.762 177.245 176.600 -0.194 0.000 1.053 182 K CA 1.741 57.957 56.287 -0.118 0.000 0.982 182 K CB -0.247 32.195 32.500 -0.095 0.000 0.734 182 K HN 0.676 nan 8.250 nan 0.000 0.448 183 R N -0.456 119.836 120.500 -0.346 0.000 2.870 183 R HA 0.404 4.744 4.340 -0.000 0.000 0.262 183 R C -0.950 175.076 176.300 -0.456 0.000 1.112 183 R CA -0.949 54.978 56.100 -0.288 0.000 0.976 183 R CB 0.887 31.118 30.300 -0.115 0.000 1.261 183 R HN -0.248 nan 8.270 nan 0.000 0.453 184 K N 2.269 122.547 120.400 -0.203 0.000 2.349 184 K HA 0.229 4.549 4.320 -0.000 0.000 0.288 184 K C -2.046 174.422 176.600 -0.220 0.000 1.058 184 K CA -1.534 54.663 56.287 -0.151 0.000 0.953 184 K CB 0.785 33.265 32.500 -0.034 0.000 0.997 184 K HN 0.403 nan 8.250 nan 0.000 0.477 185 P HA -0.046 nan 4.420 nan 0.000 0.271 185 P C -0.715 176.408 177.300 -0.295 0.000 1.220 185 P CA -0.039 62.744 63.100 -0.528 0.000 0.768 185 P CB 0.701 31.505 31.700 -1.494 0.000 0.848 186 E N 2.520 122.628 120.200 -0.154 0.000 2.292 186 E HA 0.247 4.597 4.350 -0.000 0.000 0.258 186 E C 0.926 177.483 176.600 -0.071 0.000 1.115 186 E CA -0.927 55.422 56.400 -0.085 0.000 0.929 186 E CB 0.659 30.340 29.700 -0.032 0.000 1.161 186 E HN 0.066 nan 8.360 nan 0.000 0.453 187 R N 0.817 121.297 120.500 -0.033 0.000 2.193 187 R HA -0.070 4.270 4.340 -0.000 0.000 0.229 187 R C 1.655 177.964 176.300 0.015 0.000 1.110 187 R CA 1.875 57.971 56.100 -0.006 0.000 0.988 187 R CB -0.670 29.637 30.300 0.011 0.000 0.871 187 R HN 0.580 nan 8.270 nan 0.000 0.458 188 S N 0.594 116.306 115.700 0.019 0.000 2.383 188 S HA -0.071 4.399 4.470 -0.000 0.000 0.227 188 S C 1.114 175.754 174.600 0.066 0.000 1.026 188 S CA 1.286 59.508 58.200 0.037 0.000 0.981 188 S CB -0.174 63.045 63.200 0.032 0.000 0.818 188 S HN 0.433 nan 8.310 nan 0.000 0.472 189 D N 1.187 121.640 120.400 0.089 0.000 2.123 189 D HA 0.033 4.673 4.640 -0.000 0.000 0.200 189 D C 0.532 176.977 176.300 0.242 0.000 0.976 189 D CA 0.575 54.702 54.000 0.212 0.000 0.831 189 D CB -0.149 40.860 40.800 0.348 0.000 0.974 189 D HN 0.318 nan 8.370 nan 0.000 0.469 190 L N 1.546 122.832 121.223 0.104 0.000 2.360 190 L HA 0.091 4.431 4.340 -0.000 0.000 0.276 190 L C 0.739 177.661 176.870 0.086 0.000 1.121 190 L CA -0.191 54.707 54.840 0.096 0.000 0.845 190 L CB 1.056 43.117 42.059 0.005 0.000 1.143 190 L HN -0.099 nan 8.230 nan 0.000 0.452 191 S N 1.540 117.292 115.700 0.086 0.000 2.438 191 S HA 0.547 5.017 4.470 -0.000 0.000 0.227 191 S C 0.078 174.711 174.600 0.055 0.000 1.265 191 S CA -0.745 57.491 58.200 0.060 0.000 1.265 191 S CB 0.647 63.874 63.200 0.045 0.000 0.987 191 S HN 0.606 nan 8.310 nan 0.000 0.502 192 A N 1.898 124.761 122.820 0.071 0.000 2.316 192 A HA 0.479 4.799 4.320 -0.000 0.000 0.284 192 A C 0.726 178.363 177.584 0.088 0.000 1.115 192 A CA -0.631 51.457 52.037 0.085 0.000 0.812 192 A CB 0.300 19.370 19.000 0.117 0.000 1.064 192 A HN 0.658 nan 8.150 nan 0.000 0.489 193 D N 1.698 122.156 120.400 0.097 0.000 2.982 193 D HA 0.122 4.762 4.640 -0.000 0.000 0.238 193 D C -0.301 176.047 176.300 0.079 0.000 1.168 193 D CA 0.384 54.435 54.000 0.084 0.000 0.947 193 D CB -0.392 40.461 40.800 0.088 0.000 1.147 193 D HN 0.382 nan 8.370 nan 0.000 0.450 194 I N 0.298 120.920 120.570 0.085 0.000 2.569 194 I HA 0.168 4.338 4.170 -0.000 0.000 0.296 194 I C 0.154 176.318 176.117 0.079 0.000 1.028 194 I CA -0.965 60.387 61.300 0.088 0.000 1.082 194 I CB 2.043 40.113 38.000 0.117 0.000 1.264 194 I HN -0.068 nan 8.210 nan 0.000 0.429 195 N N 4.482 123.228 118.700 0.076 0.000 2.816 195 N HA 0.119 4.859 4.740 -0.000 0.000 0.236 195 N C 0.461 176.035 175.510 0.106 0.000 1.076 195 N CA -0.201 52.899 53.050 0.083 0.000 0.902 195 N CB 0.887 39.417 38.487 0.072 0.000 1.149 195 N HN 0.496 nan 8.380 nan 0.000 0.506 196 E N 0.171 120.437 120.200 0.110 0.000 2.284 196 E HA -0.217 4.133 4.350 -0.000 0.000 0.200 196 E C 1.248 177.924 176.600 0.127 0.000 1.008 196 E CA 1.126 57.594 56.400 0.115 0.000 0.829 196 E CB -0.174 29.586 29.700 0.100 0.000 0.744 196 E HN 0.568 nan 8.360 nan 0.000 0.491 197 H N -0.380 118.720 119.070 0.050 0.000 2.512 197 H HA 0.123 4.679 4.556 -0.000 0.000 0.279 197 H C 1.573 176.921 175.328 0.034 0.000 0.999 197 H CA 0.699 56.775 56.048 0.046 0.000 1.283 197 H CB 0.223 30.005 29.762 0.034 0.000 1.421 197 H HN 0.199 nan 8.280 nan 0.000 0.554 198 L N 0.020 121.331 121.223 0.147 0.000 2.249 198 L HA 0.005 4.345 4.340 -0.000 0.000 0.207 198 L C 2.619 179.469 176.870 -0.032 0.000 1.090 198 L CA 0.383 55.267 54.840 0.073 0.000 0.802 198 L CB -0.013 42.081 42.059 0.060 0.000 0.947 198 L HN 0.170 nan 8.230 nan 0.000 0.453 199 I N 0.356 120.912 120.570 -0.023 0.000 2.439 199 I HA -0.193 3.977 4.170 -0.000 0.000 0.251 199 I C 2.346 178.372 176.117 -0.151 0.000 1.139 199 I CA 0.979 62.218 61.300 -0.101 0.000 1.438 199 I CB 0.295 38.309 38.000 0.023 0.000 1.085 199 I HN 0.132 nan 8.210 nan 0.000 0.427 200 V N -1.491 118.423 119.914 -0.000 0.000 2.379 200 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 200 V C 2.131 178.246 176.094 0.035 0.000 1.044 200 V CA 1.519 63.898 62.300 0.132 0.000 1.036 200 V CB -1.153 30.749 31.823 0.132 0.000 0.664 200 V HN 0.410 nan 8.190 nan 0.000 0.453 201 E N 0.678 120.835 120.200 -0.073 0.000 2.118 201 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 201 E C 2.113 178.686 176.600 -0.045 0.000 0.992 201 E CA 1.569 57.937 56.400 -0.053 0.000 0.804 201 E CB -0.341 29.332 29.700 -0.045 0.000 0.741 201 E HN 0.538 nan 8.360 nan 0.000 0.458 202 L N 0.355 121.491 121.223 -0.145 0.000 2.012 202 L HA -0.212 4.127 4.340 -0.000 0.000 0.210 202 L C 1.910 178.675 176.870 -0.174 0.000 1.073 202 L CA 1.781 56.499 54.840 -0.204 0.000 0.748 202 L CB -0.547 41.257 42.059 -0.427 0.000 0.891 202 L HN 0.103 nan 8.230 nan 0.000 0.431 203 Y N -1.184 119.060 120.300 -0.093 0.000 2.574 203 Y HA -0.076 4.474 4.550 -0.000 0.000 0.294 203 Y C 2.876 178.789 175.900 0.022 0.000 1.142 203 Y CA 0.999 59.048 58.100 -0.085 0.000 1.314 203 Y CB -0.926 37.361 38.460 -0.288 0.000 0.991 203 Y HN 0.308 nan 8.280 nan 0.000 0.555 204 S N -0.637 115.150 115.700 0.146 0.000 2.345 204 S HA -0.043 4.427 4.470 -0.000 0.000 0.219 204 S C 0.947 175.593 174.600 0.077 0.000 1.031 204 S CA 0.644 58.909 58.200 0.109 0.000 0.984 204 S CB -0.124 63.117 63.200 0.068 0.000 0.874 204 S HN 0.280 nan 8.310 nan 0.000 0.451 205 K N 0.000 120.436 120.400 0.059 0.000 2.780 205 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 205 K CA 0.000 56.312 56.287 0.041 0.000 0.838 205 K CB 0.000 32.525 32.500 0.041 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543