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 3a2v_1_E DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEMEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVCT DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTML YYPMELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARME DATA SEQUENCE SGQYRSLDWW FCWDTPASRD DVEEARRYLR RAAEKPAKLL YE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.227 177.300 -0.122 0.000 1.155 2 P CA 0.000 63.038 63.100 -0.104 0.000 0.800 2 P CB 0.000 31.654 31.700 -0.076 0.000 0.726 3 G N -0.764 107.946 108.800 -0.149 0.000 2.673 3 G HA2 0.542 4.501 3.960 -0.001 0.000 0.292 3 G HA3 0.542 4.501 3.960 -0.001 0.000 0.292 3 G C -1.497 173.333 174.900 -0.117 0.000 1.450 3 G CA -0.227 44.791 45.100 -0.137 0.000 0.837 3 G HN 0.540 nan 8.290 nan 0.000 0.505 4 S N -0.671 114.986 115.700 -0.072 0.000 2.562 4 S HA 0.769 5.239 4.470 -0.001 0.000 0.275 4 S C 0.118 174.712 174.600 -0.011 0.000 1.281 4 S CA -0.567 57.609 58.200 -0.040 0.000 1.045 4 S CB 0.188 63.372 63.200 -0.027 0.000 0.962 4 S HN 1.078 nan 8.310 nan 0.000 0.503 5 I N 1.070 121.652 120.570 0.020 0.000 2.865 5 I HA 0.672 4.841 4.170 -0.001 0.000 0.302 5 I C -2.850 173.330 176.117 0.105 0.000 1.140 5 I CA -2.941 58.420 61.300 0.103 0.000 1.021 5 I CB 1.506 39.599 38.000 0.154 0.000 1.233 5 I HN 0.366 nan 8.210 nan 0.000 0.427 6 P HA 0.360 nan 4.420 nan 0.000 0.271 6 P C -1.127 176.268 177.300 0.158 0.000 1.233 6 P CA -0.114 63.045 63.100 0.098 0.000 0.789 6 P CB 0.492 32.222 31.700 0.049 0.000 0.951 7 L N 1.015 122.302 121.223 0.106 0.000 2.354 7 L HA 0.474 4.814 4.340 -0.001 0.000 0.269 7 L C 0.393 177.320 176.870 0.095 0.000 1.005 7 L CA -1.230 53.670 54.840 0.100 0.000 0.819 7 L CB 1.343 43.438 42.059 0.060 0.000 1.311 7 L HN 0.260 nan 8.230 nan 0.000 0.423 8 I N 2.059 122.681 120.570 0.087 0.000 2.741 8 I HA 0.005 4.175 4.170 -0.001 0.000 0.288 8 I C 1.283 177.425 176.117 0.042 0.000 1.192 8 I CA 1.489 62.828 61.300 0.065 0.000 1.426 8 I CB 0.342 38.373 38.000 0.051 0.000 1.367 8 I HN 0.998 nan 8.210 nan 0.000 0.563 9 G N 4.219 113.037 108.800 0.030 0.000 2.213 9 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.236 9 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.236 9 G C 0.140 175.050 174.900 0.016 0.000 0.991 9 G CA -0.429 44.681 45.100 0.015 0.000 0.629 9 G HN 0.612 nan 8.290 nan 0.000 0.517 10 E N 0.788 121.005 120.200 0.029 0.000 2.343 10 E HA 0.423 4.772 4.350 -0.001 0.000 0.269 10 E C 0.629 177.249 176.600 0.034 0.000 1.047 10 E CA -0.771 55.644 56.400 0.025 0.000 0.874 10 E CB 0.857 30.571 29.700 0.023 0.000 1.033 10 E HN 0.210 nan 8.360 nan 0.000 0.409 11 R N 2.090 122.608 120.500 0.032 0.000 2.570 11 R HA 0.012 4.351 4.340 -0.001 0.000 0.277 11 R C -0.295 176.058 176.300 0.089 0.000 1.039 11 R CA -0.067 56.070 56.100 0.062 0.000 1.065 11 R CB 0.235 30.566 30.300 0.053 0.000 0.964 11 R HN 0.433 nan 8.270 nan 0.000 0.428 12 F N 6.239 126.187 119.950 -0.002 0.000 2.608 12 F HA 0.062 4.589 4.527 -0.001 0.000 0.380 12 F C -1.608 174.198 175.800 0.011 0.000 1.083 12 F CA -1.249 56.751 58.000 0.001 0.000 1.266 12 F CB 0.401 39.434 39.000 0.054 0.000 1.076 12 F HN 0.444 nan 8.300 nan 0.000 0.574 13 P HA -0.097 nan 4.420 nan 0.000 0.258 13 P C -0.970 176.276 177.300 -0.089 0.000 1.172 13 P CA 0.336 63.233 63.100 -0.339 0.000 0.762 13 P CB 0.302 31.694 31.700 -0.513 0.000 0.764 14 E N 4.158 124.367 120.200 0.015 0.000 2.417 14 E HA 0.234 4.583 4.350 -0.001 0.000 0.261 14 E C -0.133 176.496 176.600 0.048 0.000 1.000 14 E CA 0.172 56.617 56.400 0.076 0.000 0.919 14 E CB 0.038 29.767 29.700 0.049 0.000 0.955 14 E HN 0.361 nan 8.360 nan 0.000 0.455 15 M N 1.687 121.339 119.600 0.086 0.000 2.490 15 M HA 0.376 4.855 4.480 -0.001 0.000 0.286 15 M C -1.232 175.097 176.300 0.048 0.000 1.185 15 M CA -0.934 54.399 55.300 0.055 0.000 0.912 15 M CB 1.739 34.371 32.600 0.053 0.000 1.744 15 M HN 0.277 nan 8.290 nan 0.000 0.494 16 E N 2.307 122.520 120.200 0.021 0.000 2.227 16 E HA 0.625 4.975 4.350 -0.001 0.000 0.282 16 E C -1.280 175.321 176.600 0.001 0.000 1.015 16 E CA -0.842 55.560 56.400 0.004 0.000 0.823 16 E CB 1.593 31.292 29.700 -0.002 0.000 1.081 16 E HN 0.662 nan 8.360 nan 0.000 0.396 17 V N 1.181 121.087 119.914 -0.013 0.000 2.789 17 V HA 0.555 4.674 4.120 -0.001 0.000 0.311 17 V C -0.361 175.714 176.094 -0.032 0.000 1.073 17 V CA -0.807 61.485 62.300 -0.013 0.000 0.921 17 V CB 1.859 33.682 31.823 0.001 0.000 1.009 17 V HN 0.600 nan 8.190 nan 0.000 0.426 18 T N 3.875 118.415 114.554 -0.024 0.000 2.743 18 T HA 0.605 4.955 4.350 -0.001 0.000 0.293 18 T C 0.366 175.053 174.700 -0.022 0.000 0.945 18 T CA 0.264 62.344 62.100 -0.032 0.000 1.030 18 T CB 0.779 69.623 68.868 -0.040 0.000 0.912 18 T HN 1.237 nan 8.240 nan 0.000 0.483 19 T N -0.786 113.752 114.554 -0.026 0.000 2.949 19 T HA 0.366 4.716 4.350 -0.001 0.000 0.287 19 T C 0.810 175.519 174.700 0.016 0.000 1.034 19 T CA -0.917 61.179 62.100 -0.006 0.000 1.018 19 T CB 1.318 70.151 68.868 -0.058 0.000 1.135 19 T HN 0.437 nan 8.240 nan 0.000 0.532 20 D N -1.146 119.283 120.400 0.049 0.000 2.378 20 D HA -0.067 4.572 4.640 -0.001 0.000 0.227 20 D C 1.000 177.417 176.300 0.194 0.000 1.012 20 D CA 0.781 54.830 54.000 0.082 0.000 0.905 20 D CB -0.639 40.234 40.800 0.121 0.000 0.895 20 D HN 0.859 nan 8.370 nan 0.000 0.532 21 H N -1.021 118.042 119.070 -0.013 0.000 2.705 21 H HA 0.426 4.981 4.556 -0.001 0.000 0.269 21 H C 0.943 176.252 175.328 -0.031 0.000 0.998 21 H CA -0.200 55.837 56.048 -0.017 0.000 1.193 21 H CB 1.039 30.794 29.762 -0.011 0.000 1.485 21 H HN 0.294 nan 8.280 nan 0.000 0.521 22 G N 0.566 109.410 108.800 0.074 0.000 2.343 22 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.562 22 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.562 22 G C -1.297 173.586 174.900 -0.029 0.000 1.269 22 G CA -0.715 44.392 45.100 0.012 0.000 1.011 22 G HN 0.039 nan 8.290 nan 0.000 0.498 23 V N 1.113 121.004 119.914 -0.038 0.000 2.498 23 V HA 0.640 4.759 4.120 -0.001 0.000 0.279 23 V C 0.934 176.973 176.094 -0.093 0.000 1.048 23 V CA 0.416 62.683 62.300 -0.054 0.000 0.967 23 V CB 0.627 32.430 31.823 -0.032 0.000 0.988 23 V HN 1.068 nan 8.190 nan 0.000 0.473 24 I N 1.377 121.866 120.570 -0.136 0.000 2.969 24 I HA 0.670 4.839 4.170 -0.001 0.000 0.307 24 I C -0.714 175.330 176.117 -0.122 0.000 1.149 24 I CA -1.103 60.075 61.300 -0.203 0.000 1.008 24 I CB 2.244 39.923 38.000 -0.535 0.000 1.232 24 I HN 0.449 nan 8.210 nan 0.000 0.435 25 K N 4.459 124.809 120.400 -0.083 0.000 2.213 25 K HA 0.620 4.939 4.320 -0.001 0.000 0.270 25 K C -1.532 175.048 176.600 -0.034 0.000 1.002 25 K CA -0.607 55.662 56.287 -0.029 0.000 0.868 25 K CB 1.258 33.758 32.500 0.001 0.000 1.093 25 K HN 0.689 nan 8.250 nan 0.000 0.454 26 L N 6.328 127.563 121.223 0.021 0.000 2.325 26 L HA 0.406 4.746 4.340 -0.001 0.000 0.278 26 L C -1.560 175.444 176.870 0.222 0.000 1.023 26 L CA -2.107 52.768 54.840 0.058 0.000 0.811 26 L CB 1.843 43.969 42.059 0.111 0.000 1.249 26 L HN 0.586 nan 8.230 nan 0.000 0.431 27 P HA 0.021 nan 4.420 nan 0.000 0.249 27 P C 0.276 177.645 177.300 0.115 0.000 1.229 27 P CA 0.279 63.502 63.100 0.205 0.000 0.788 27 P CB 0.291 32.217 31.700 0.377 0.000 1.072 28 D N -0.371 120.073 120.400 0.073 0.000 2.158 28 D HA -0.229 4.410 4.640 -0.001 0.000 0.197 28 D C 1.863 178.143 176.300 -0.035 0.000 0.995 28 D CA 1.315 55.334 54.000 0.032 0.000 0.846 28 D CB -1.115 39.699 40.800 0.023 0.000 0.941 28 D HN 0.313 nan 8.370 nan 0.000 0.456 29 H N -1.204 117.723 119.070 -0.238 0.000 2.390 29 H HA -0.192 4.363 4.556 -0.001 0.000 0.298 29 H C 1.347 176.382 175.328 -0.489 0.000 1.106 29 H CA 1.754 57.541 56.048 -0.435 0.000 1.297 29 H CB -0.092 29.234 29.762 -0.725 0.000 1.375 29 H HN 0.334 nan 8.280 nan 0.000 0.509 30 Y N -1.974 118.294 120.300 -0.054 0.000 2.343 30 Y HA 0.001 4.550 4.550 -0.001 0.000 0.294 30 Y C 2.628 178.546 175.900 0.029 0.000 1.122 30 Y CA 0.541 58.629 58.100 -0.021 0.000 1.173 30 Y CB -0.009 38.453 38.460 0.003 0.000 1.077 30 Y HN 0.000 nan 8.280 nan 0.000 0.542 31 V N -0.488 119.530 119.914 0.172 0.000 2.282 31 V HA -0.333 3.787 4.120 -0.001 0.000 0.249 31 V C 2.221 178.344 176.094 0.048 0.000 1.057 31 V CA 2.258 64.622 62.300 0.107 0.000 1.032 31 V CB -0.936 30.940 31.823 0.088 0.000 0.645 31 V HN 0.356 nan 8.190 nan 0.000 0.447 32 S N -0.475 115.222 115.700 -0.004 0.000 2.392 32 S HA -0.309 4.161 4.470 -0.001 0.000 0.232 32 S C 1.812 176.392 174.600 -0.034 0.000 1.041 32 S CA 1.784 59.960 58.200 -0.039 0.000 1.026 32 S CB -0.349 62.789 63.200 -0.102 0.000 0.845 32 S HN 0.744 nan 8.310 nan 0.000 0.465 33 Q N -0.305 119.478 119.800 -0.029 0.000 2.360 33 Q HA 0.274 4.614 4.340 -0.001 0.000 0.202 33 Q C 1.226 177.265 176.000 0.066 0.000 0.915 33 Q CA 0.281 56.086 55.803 0.002 0.000 0.943 33 Q CB 0.276 29.009 28.738 -0.009 0.000 1.064 33 Q HN 0.580 nan 8.270 nan 0.000 0.511 34 G N 2.013 110.863 108.800 0.085 0.000 2.225 34 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.267 34 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.267 34 G C -0.140 174.874 174.900 0.191 0.000 1.024 34 G CA 0.310 45.481 45.100 0.117 0.000 0.784 34 G HN 0.146 nan 8.290 nan 0.000 0.507 35 K N -1.062 119.477 120.400 0.230 0.000 2.110 35 K HA 0.452 4.772 4.320 -0.001 0.000 0.263 35 K C -0.025 176.811 176.600 0.394 0.000 0.975 35 K CA -0.769 55.709 56.287 0.319 0.000 0.895 35 K CB 1.062 33.755 32.500 0.322 0.000 1.060 35 K HN 0.132 nan 8.250 nan 0.000 0.448 36 W N 2.444 123.807 121.300 0.105 0.000 2.183 36 W HA 0.293 4.952 4.660 -0.001 0.000 0.348 36 W C 0.216 176.766 176.519 0.052 0.000 1.257 36 W CA -0.192 57.186 57.345 0.054 0.000 1.324 36 W CB 0.187 29.647 29.460 0.000 0.000 1.144 36 W HN 0.439 nan 8.180 nan 0.000 0.622 37 F N -0.901 119.030 119.950 -0.032 0.000 2.599 37 F HA 0.767 5.293 4.527 -0.001 0.000 0.311 37 F C -1.407 174.287 175.800 -0.177 0.000 1.076 37 F CA -1.681 56.139 58.000 -0.300 0.000 0.937 37 F CB 0.730 39.197 39.000 -0.889 0.000 1.282 37 F HN -0.071 nan 8.300 nan 0.000 0.460 38 V N 4.098 123.950 119.914 -0.104 0.000 2.328 38 V HA 0.372 4.492 4.120 -0.001 0.000 0.278 38 V C -0.447 175.640 176.094 -0.013 0.000 1.021 38 V CA -0.607 61.623 62.300 -0.116 0.000 0.838 38 V CB 1.296 33.008 31.823 -0.185 0.000 0.999 38 V HN 0.847 nan 8.190 nan 0.000 0.447 39 L N 7.465 128.744 121.223 0.093 0.000 2.282 39 L HA 0.744 5.083 4.340 -0.001 0.000 0.288 39 L C -0.687 176.338 176.870 0.258 0.000 1.033 39 L CA -0.293 54.647 54.840 0.165 0.000 0.807 39 L CB 0.757 42.959 42.059 0.237 0.000 1.209 39 L HN 0.683 nan 8.230 nan 0.000 0.423 40 F N 2.534 122.451 119.950 -0.055 0.000 2.603 40 F HA 0.875 5.402 4.527 -0.001 0.000 0.317 40 F C -0.544 175.315 175.800 0.098 0.000 1.066 40 F CA -0.680 57.307 58.000 -0.022 0.000 0.941 40 F CB 1.498 40.358 39.000 -0.234 0.000 1.291 40 F HN 0.432 nan 8.300 nan 0.000 0.472 41 S N 0.304 116.126 115.700 0.203 0.000 2.638 41 S HA 0.739 5.208 4.470 -0.001 0.000 0.302 41 S C -1.451 173.363 174.600 0.357 0.000 1.096 41 S CA -0.584 57.715 58.200 0.165 0.000 0.953 41 S CB 1.750 65.057 63.200 0.179 0.000 1.107 41 S HN 1.209 nan 8.310 nan 0.000 0.503 42 H N -1.195 118.007 119.070 0.219 0.000 2.930 42 H HA 0.481 5.036 4.556 -0.001 0.000 0.371 42 H C -2.966 172.461 175.328 0.166 0.000 1.169 42 H CA -1.888 54.319 56.048 0.266 0.000 1.157 42 H CB 1.004 31.033 29.762 0.445 0.000 1.789 42 H HN 0.372 nan 8.280 nan 0.000 0.547 43 P HA -0.038 nan 4.420 nan 0.000 0.215 43 P C 0.147 177.388 177.300 -0.098 0.000 1.157 43 P CA 1.902 65.014 63.100 0.019 0.000 0.868 43 P CB 0.319 32.033 31.700 0.023 0.000 0.788 44 A N -0.916 121.835 122.820 -0.115 0.000 2.532 44 A HA 0.396 4.716 4.320 -0.001 0.000 0.296 44 A C -1.192 176.198 177.584 -0.323 0.000 1.058 44 A CA -0.673 51.237 52.037 -0.213 0.000 0.729 44 A CB 0.664 19.435 19.000 -0.382 0.000 1.285 44 A HN -0.164 nan 8.150 nan 0.000 0.396 45 D N 0.568 120.642 120.400 -0.543 0.000 2.390 45 D HA 0.361 5.001 4.640 -0.001 0.000 0.236 45 D C 0.446 176.129 176.300 -1.028 0.000 1.189 45 D CA 0.802 53.909 54.000 -1.490 0.000 0.887 45 D CB -0.194 40.051 40.800 -0.924 0.000 1.198 45 D HN 0.571 nan 8.370 nan 0.000 0.444 46 F N -1.873 117.175 119.950 -1.504 0.000 3.091 46 F HA -0.260 4.266 4.527 -0.001 0.000 0.288 46 F C 0.741 176.292 175.800 -0.415 0.000 0.907 46 F CA 0.804 58.400 58.000 -0.675 0.000 1.028 46 F CB -2.117 36.599 39.000 -0.472 0.000 1.022 46 F HN 0.282 nan 8.300 nan 0.000 0.665 47 T N -2.979 111.419 114.554 -0.260 0.000 2.908 47 T HA 0.601 4.950 4.350 -0.001 0.000 0.290 47 T C -1.433 173.277 174.700 0.017 0.000 1.034 47 T CA -1.608 60.431 62.100 -0.102 0.000 1.010 47 T CB 3.056 71.859 68.868 -0.108 0.000 1.068 47 T HN -0.194 nan 8.240 nan 0.000 0.481 48 P HA 0.006 nan 4.420 nan 0.000 0.217 48 P C 1.712 179.091 177.300 0.131 0.000 1.154 48 P CA 0.469 63.618 63.100 0.080 0.000 0.841 48 P CB -0.111 31.619 31.700 0.049 0.000 0.788 49 V N 0.748 120.734 119.914 0.121 0.000 2.295 49 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 49 V C 2.924 179.153 176.094 0.224 0.000 1.049 49 V CA 2.173 64.561 62.300 0.146 0.000 1.024 49 V CB -1.632 30.268 31.823 0.128 0.000 0.648 49 V HN 0.157 nan 8.190 nan 0.000 0.447 50 C N -0.267 119.196 119.300 0.272 0.000 2.401 50 C HA -0.205 4.254 4.460 -0.001 0.000 0.276 50 C C 2.960 178.284 174.990 0.557 0.000 1.233 50 C CA 1.730 61.009 59.018 0.434 0.000 1.753 50 C CB -1.512 26.453 27.740 0.374 0.000 2.029 50 C HN 0.630 nan 8.230 nan 0.000 0.478 51 T N 1.109 115.956 114.554 0.488 0.000 2.708 51 T HA -0.200 4.150 4.350 -0.001 0.000 0.266 51 T C 1.978 176.828 174.700 0.249 0.000 1.037 51 T CA 2.468 64.781 62.100 0.354 0.000 1.146 51 T CB -0.728 68.325 68.868 0.309 0.000 0.865 51 T HN 0.847 nan 8.240 nan 0.000 0.435 52 T N 1.012 115.700 114.554 0.222 0.000 2.759 52 T HA -0.126 4.224 4.350 -0.001 0.000 0.269 52 T C 1.739 176.531 174.700 0.154 0.000 1.042 52 T CA 1.395 63.592 62.100 0.162 0.000 1.140 52 T CB -0.401 68.540 68.868 0.121 0.000 0.864 52 T HN 0.497 nan 8.240 nan 0.000 0.455 53 E N 0.126 120.456 120.200 0.217 0.000 2.072 53 E HA 0.024 4.373 4.350 -0.001 0.000 0.190 53 E C 1.873 178.632 176.600 0.265 0.000 0.982 53 E CA 0.930 57.435 56.400 0.175 0.000 0.803 53 E CB -0.292 29.554 29.700 0.243 0.000 0.755 53 E HN 0.508 nan 8.360 nan 0.000 0.453 54 F N 0.761 120.847 119.950 0.227 0.000 2.126 54 F HA -0.223 4.304 4.527 -0.001 0.000 0.299 54 F C 2.326 178.223 175.800 0.163 0.000 1.096 54 F CA 0.905 59.037 58.000 0.221 0.000 1.255 54 F CB -0.500 38.409 39.000 -0.153 0.000 0.997 54 F HN -0.123 nan 8.300 nan 0.000 0.479 55 V N -1.370 118.673 119.914 0.215 0.000 2.343 55 V HA -0.291 3.829 4.120 -0.001 0.000 0.247 55 V C 2.498 178.657 176.094 0.108 0.000 1.051 55 V CA 2.005 64.382 62.300 0.127 0.000 1.036 55 V CB -0.924 30.956 31.823 0.095 0.000 0.654 55 V HN 0.405 nan 8.190 nan 0.000 0.451 56 S N -0.640 115.093 115.700 0.055 0.000 2.368 56 S HA -0.185 4.284 4.470 -0.001 0.000 0.225 56 S C 1.894 176.452 174.600 -0.070 0.000 1.030 56 S CA 1.715 59.881 58.200 -0.057 0.000 0.999 56 S CB -0.433 62.660 63.200 -0.178 0.000 0.844 56 S HN 0.520 nan 8.310 nan 0.000 0.459 57 F N 1.659 121.577 119.950 -0.054 0.000 2.134 57 F HA -0.001 4.525 4.527 -0.001 0.000 0.299 57 F C 2.648 178.549 175.800 0.168 0.000 1.097 57 F CA 1.024 58.978 58.000 -0.077 0.000 1.264 57 F CB -0.564 38.191 39.000 -0.408 0.000 1.001 57 F HN 0.295 nan 8.300 nan 0.000 0.479 58 A N 0.093 123.179 122.820 0.443 0.000 1.933 58 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 58 A C 2.211 179.952 177.584 0.263 0.000 1.175 58 A CA 1.284 53.540 52.037 0.366 0.000 0.628 58 A CB -0.589 18.522 19.000 0.185 0.000 0.814 58 A HN 0.281 nan 8.150 nan 0.000 0.444 59 R N -0.822 119.786 120.500 0.179 0.000 2.152 59 R HA -0.041 4.299 4.340 -0.001 0.000 0.232 59 R C 1.577 177.962 176.300 0.142 0.000 1.117 59 R CA 1.296 57.472 56.100 0.127 0.000 0.981 59 R CB -0.155 30.184 30.300 0.066 0.000 0.870 59 R HN 0.444 nan 8.270 nan 0.000 0.451 60 R N -0.984 119.627 120.500 0.185 0.000 2.362 60 R HA 0.030 4.369 4.340 -0.001 0.000 0.227 60 R C 1.170 177.674 176.300 0.340 0.000 0.905 60 R CA -0.167 56.028 56.100 0.158 0.000 1.067 60 R CB 0.064 30.401 30.300 0.063 0.000 1.078 60 R HN 0.154 nan 8.270 nan 0.000 0.516 61 Y N 2.249 122.711 120.300 0.270 0.000 2.114 61 Y HA -0.329 4.221 4.550 -0.001 0.000 0.282 61 Y C 2.231 178.268 175.900 0.228 0.000 1.165 61 Y CA 2.085 60.361 58.100 0.294 0.000 1.148 61 Y CB -0.009 38.608 38.460 0.261 0.000 0.972 61 Y HN 0.101 nan 8.280 nan 0.000 0.504 62 E N -0.518 119.783 120.200 0.167 0.000 2.110 62 E HA -0.235 4.114 4.350 -0.001 0.000 0.193 62 E C 1.625 178.213 176.600 -0.021 0.000 0.988 62 E CA 1.510 57.931 56.400 0.035 0.000 0.804 62 E CB -0.135 29.615 29.700 0.084 0.000 0.745 62 E HN 0.504 nan 8.360 nan 0.000 0.458 63 D N -0.347 120.037 120.400 -0.027 0.000 2.144 63 D HA -0.139 4.500 4.640 -0.001 0.000 0.199 63 D C 1.614 177.783 176.300 -0.219 0.000 0.984 63 D CA 0.875 54.801 54.000 -0.123 0.000 0.834 63 D CB -0.339 40.339 40.800 -0.204 0.000 0.955 63 D HN 0.242 nan 8.370 nan 0.000 0.465 64 F N 1.014 120.880 119.950 -0.141 0.000 2.146 64 F HA -0.144 4.382 4.527 -0.001 0.000 0.298 64 F C 2.579 178.268 175.800 -0.185 0.000 1.096 64 F CA 0.693 58.591 58.000 -0.171 0.000 1.275 64 F CB -0.078 38.821 39.000 -0.167 0.000 1.008 64 F HN -0.139 nan 8.300 nan 0.000 0.480 65 Q N 0.379 120.129 119.800 -0.084 0.000 2.050 65 Q HA -0.173 4.167 4.340 -0.001 0.000 0.202 65 Q C 2.274 178.241 176.000 -0.055 0.000 0.980 65 Q CA 1.355 57.080 55.803 -0.130 0.000 0.840 65 Q CB -0.683 27.918 28.738 -0.229 0.000 0.898 65 Q HN 0.413 nan 8.270 nan 0.000 0.424 66 R N 0.196 120.665 120.500 -0.051 0.000 2.105 66 R HA -0.063 4.277 4.340 -0.001 0.000 0.239 66 R C 2.245 178.522 176.300 -0.038 0.000 1.135 66 R CA 0.863 56.944 56.100 -0.033 0.000 0.967 66 R CB -0.272 30.013 30.300 -0.025 0.000 0.861 66 R HN 0.248 nan 8.270 nan 0.000 0.442 67 L N -0.543 120.645 121.223 -0.057 0.000 2.552 67 L HA 0.099 4.439 4.340 -0.001 0.000 0.227 67 L C 1.030 177.847 176.870 -0.088 0.000 1.146 67 L CA 0.483 55.268 54.840 -0.092 0.000 0.858 67 L CB -0.035 41.940 42.059 -0.141 0.000 0.969 67 L HN 0.425 nan 8.230 nan 0.000 0.451 68 G N 0.784 109.569 108.800 -0.024 0.000 2.212 68 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.255 68 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.255 68 G C -0.208 174.742 174.900 0.083 0.000 1.062 68 G CA 0.041 45.160 45.100 0.031 0.000 0.815 68 G HN 0.122 nan 8.290 nan 0.000 0.497 69 V N 0.567 120.527 119.914 0.078 0.000 2.444 69 V HA 0.462 4.582 4.120 -0.001 0.000 0.294 69 V C -0.252 175.887 176.094 0.075 0.000 1.022 69 V CA -1.204 61.178 62.300 0.135 0.000 0.850 69 V CB 1.838 33.771 31.823 0.184 0.000 0.992 69 V HN 0.274 nan 8.190 nan 0.000 0.426 70 D N 3.521 123.948 120.400 0.044 0.000 2.312 70 D HA 0.598 5.237 4.640 -0.001 0.000 0.248 70 D C -0.423 175.763 176.300 -0.190 0.000 1.086 70 D CA -0.101 53.887 54.000 -0.020 0.000 0.948 70 D CB 2.113 42.946 40.800 0.055 0.000 1.162 70 D HN 0.303 nan 8.370 nan 0.000 0.446 71 L N 1.618 122.720 121.223 -0.200 0.000 2.346 71 L HA 0.609 4.949 4.340 -0.001 0.000 0.274 71 L C -0.234 176.491 176.870 -0.242 0.000 1.007 71 L CA -0.812 53.766 54.840 -0.436 0.000 0.818 71 L CB 2.103 43.594 42.059 -0.946 0.000 1.284 71 L HN 0.201 nan 8.230 nan 0.000 0.424 72 I N 1.026 121.455 120.570 -0.235 0.000 2.571 72 I HA 0.585 4.754 4.170 -0.001 0.000 0.289 72 I C -0.037 175.868 176.117 -0.354 0.000 1.115 72 I CA -0.154 61.064 61.300 -0.136 0.000 1.045 72 I CB 1.873 39.819 38.000 -0.091 0.000 1.238 72 I HN 0.633 nan 8.210 nan 0.000 0.424 73 G N 5.924 114.498 108.800 -0.377 0.000 2.535 73 G HA2 0.673 4.633 3.960 -0.001 0.000 0.303 73 G HA3 0.673 4.633 3.960 -0.001 0.000 0.303 73 G C -1.574 173.170 174.900 -0.260 0.000 1.237 73 G CA -0.501 44.157 45.100 -0.737 0.000 0.986 73 G HN 0.624 nan 8.290 nan 0.000 0.494 74 L N 0.111 121.255 121.223 -0.131 0.000 2.641 74 L HA 0.619 4.958 4.340 -0.001 0.000 0.261 74 L C -0.278 176.559 176.870 -0.056 0.000 0.926 74 L CA -0.261 54.568 54.840 -0.019 0.000 0.917 74 L CB 1.648 43.709 42.059 0.003 0.000 1.361 74 L HN 0.997 nan 8.230 nan 0.000 0.417 75 S N 2.124 117.792 115.700 -0.053 0.000 2.671 75 S HA 0.592 5.062 4.470 -0.001 0.000 0.277 75 S C 0.522 175.119 174.600 -0.005 0.000 1.165 75 S CA -0.148 57.940 58.200 -0.187 0.000 0.822 75 S CB 1.249 64.117 63.200 -0.553 0.000 1.150 75 S HN 1.539 nan 8.310 nan 0.000 0.479 76 V N -1.511 118.390 119.914 -0.022 0.000 3.592 76 V HA 0.234 4.354 4.120 -0.001 0.000 0.272 76 V C 0.019 176.095 176.094 -0.030 0.000 1.228 76 V CA 0.184 62.471 62.300 -0.022 0.000 1.173 76 V CB -1.532 30.253 31.823 -0.064 0.000 0.873 76 V HN 0.699 nan 8.190 nan 0.000 0.476 77 D N 2.095 122.485 120.400 -0.017 0.000 2.358 77 D HA 0.276 4.915 4.640 -0.001 0.000 0.244 77 D C 0.705 176.824 176.300 -0.302 0.000 1.163 77 D CA 0.710 54.652 54.000 -0.097 0.000 0.945 77 D CB 1.674 42.444 40.800 -0.050 0.000 1.152 77 D HN 0.575 nan 8.370 nan 0.000 0.451 78 S N -0.860 114.684 115.700 -0.260 0.000 2.608 78 S HA 0.065 4.535 4.470 -0.001 0.000 0.261 78 S C 1.598 175.850 174.600 -0.580 0.000 1.314 78 S CA -0.519 57.505 58.200 -0.292 0.000 0.992 78 S CB 1.101 64.296 63.200 -0.008 0.000 0.935 78 S HN 0.364 nan 8.310 nan 0.000 0.564 79 V N -0.969 118.604 119.914 -0.568 0.000 2.568 79 V HA -0.102 4.018 4.120 -0.001 0.000 0.253 79 V C 1.814 177.676 176.094 -0.388 0.000 1.072 79 V CA 1.539 63.536 62.300 -0.506 0.000 1.084 79 V CB -1.685 29.827 31.823 -0.519 0.000 0.676 79 V HN 0.818 nan 8.190 nan 0.000 0.469 80 F N 1.528 121.461 119.950 -0.029 0.000 2.146 80 F HA -0.062 4.464 4.527 -0.001 0.000 0.298 80 F C 3.034 178.885 175.800 0.085 0.000 1.096 80 F CA 1.692 59.712 58.000 0.033 0.000 1.275 80 F CB -0.893 38.117 39.000 0.016 0.000 1.008 80 F HN 0.230 nan 8.300 nan 0.000 0.480 81 S N -0.426 115.385 115.700 0.185 0.000 2.356 81 S HA -0.226 4.243 4.470 -0.001 0.000 0.223 81 S C 2.092 176.884 174.600 0.320 0.000 1.032 81 S CA 1.565 59.908 58.200 0.239 0.000 1.005 81 S CB -0.505 62.767 63.200 0.120 0.000 0.867 81 S HN 0.349 nan 8.310 nan 0.000 0.449 82 H N 1.547 120.704 119.070 0.146 0.000 2.289 82 H HA -0.053 4.502 4.556 -0.001 0.000 0.296 82 H C 2.191 177.605 175.328 0.144 0.000 1.091 82 H CA 1.839 57.974 56.048 0.144 0.000 1.274 82 H CB -0.975 28.823 29.762 0.061 0.000 1.364 82 H HN 0.465 nan 8.280 nan 0.000 0.490 83 I N 0.465 121.187 120.570 0.254 0.000 2.226 83 I HA -0.225 3.945 4.170 -0.001 0.000 0.245 83 I C 2.284 178.540 176.117 0.232 0.000 1.100 83 I CA 1.051 62.466 61.300 0.192 0.000 1.374 83 I CB -0.145 37.952 38.000 0.162 0.000 1.057 83 I HN 0.076 nan 8.210 nan 0.000 0.413 84 K N -0.086 120.507 120.400 0.323 0.000 2.097 84 K HA -0.219 4.101 4.320 -0.001 0.000 0.206 84 K C 1.784 178.702 176.600 0.530 0.000 1.049 84 K CA 1.288 57.831 56.287 0.427 0.000 0.933 84 K CB -0.639 32.152 32.500 0.486 0.000 0.717 84 K HN 0.408 nan 8.250 nan 0.000 0.442 85 W N 2.632 123.986 121.300 0.089 0.000 2.381 85 W HA -0.098 4.561 4.660 -0.001 0.000 0.301 85 W C 1.752 178.186 176.519 -0.141 0.000 1.205 85 W CA 1.210 58.283 57.345 -0.454 0.000 1.285 85 W CB -0.204 28.811 29.460 -0.742 0.000 1.133 85 W HN 0.000 nan 8.180 nan 0.000 0.521 86 K N -0.041 120.325 120.400 -0.057 0.000 2.103 86 K HA -0.217 4.103 4.320 -0.001 0.000 0.207 86 K C 1.919 178.502 176.600 -0.028 0.000 1.048 86 K CA 1.944 58.133 56.287 -0.162 0.000 0.930 86 K CB -0.359 32.069 32.500 -0.120 0.000 0.716 86 K HN 0.235 nan 8.250 nan 0.000 0.444 87 E N -0.319 119.942 120.200 0.102 0.000 2.077 87 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 87 E C 1.740 178.445 176.600 0.174 0.000 0.989 87 E CA 1.136 57.613 56.400 0.128 0.000 0.800 87 E CB -0.134 29.677 29.700 0.186 0.000 0.746 87 E HN 0.393 nan 8.360 nan 0.000 0.452 88 W N 1.376 122.758 121.300 0.136 0.000 2.335 88 W HA -0.185 4.475 4.660 -0.001 0.000 0.311 88 W C 1.867 178.472 176.519 0.143 0.000 1.213 88 W CA 1.505 58.995 57.345 0.242 0.000 1.274 88 W CB -0.156 29.501 29.460 0.329 0.000 1.148 88 W HN -0.039 nan 8.180 nan 0.000 0.498 89 I N 0.175 120.883 120.570 0.229 0.000 2.226 89 I HA -0.297 3.873 4.170 -0.001 0.000 0.245 89 I C 2.447 178.498 176.117 -0.109 0.000 1.100 89 I CA 1.947 63.270 61.300 0.037 0.000 1.374 89 I CB -0.740 37.163 38.000 -0.161 0.000 1.057 89 I HN 0.087 nan 8.210 nan 0.000 0.413 90 E N 1.146 121.286 120.200 -0.100 0.000 2.077 90 E HA -0.278 4.072 4.350 -0.001 0.000 0.193 90 E C 2.390 178.896 176.600 -0.156 0.000 0.989 90 E CA 1.129 57.463 56.400 -0.110 0.000 0.800 90 E CB 0.008 29.659 29.700 -0.082 0.000 0.746 90 E HN 0.292 nan 8.360 nan 0.000 0.452 91 R N -0.594 119.788 120.500 -0.196 0.000 2.075 91 R HA -0.139 4.201 4.340 -0.001 0.000 0.232 91 R C 2.009 177.999 176.300 -0.517 0.000 1.126 91 R CA 1.688 57.590 56.100 -0.330 0.000 0.963 91 R CB -0.125 29.970 30.300 -0.342 0.000 0.858 91 R HN 0.363 nan 8.270 nan 0.000 0.435 92 H N -0.996 117.732 119.070 -0.569 0.000 2.553 92 H HA 0.095 4.650 4.556 -0.001 0.000 0.276 92 H C 1.552 176.652 175.328 -0.380 0.000 0.979 92 H CA 0.709 56.376 56.048 -0.635 0.000 1.268 92 H CB 0.739 29.697 29.762 -1.339 0.000 1.450 92 H HN 0.202 nan 8.280 nan 0.000 0.527 93 I N -0.777 119.672 120.570 -0.202 0.000 3.939 93 I HA 0.153 4.322 4.170 -0.001 0.000 0.313 93 I C 1.516 177.592 176.117 -0.068 0.000 1.274 93 I CA 0.842 62.100 61.300 -0.069 0.000 1.301 93 I CB -0.275 37.728 38.000 0.005 0.000 1.105 93 I HN 0.278 nan 8.210 nan 0.000 0.427 94 G N 1.947 110.685 108.800 -0.104 0.000 2.147 94 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.244 94 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.244 94 G C 0.113 174.978 174.900 -0.059 0.000 1.005 94 G CA 0.226 45.275 45.100 -0.084 0.000 0.713 94 G HN 0.182 nan 8.290 nan 0.000 0.515 95 V N 0.585 120.463 119.914 -0.059 0.000 2.409 95 V HA 0.517 4.637 4.120 -0.001 0.000 0.291 95 V C 0.761 176.810 176.094 -0.074 0.000 1.020 95 V CA -0.965 61.308 62.300 -0.045 0.000 0.848 95 V CB 1.690 33.502 31.823 -0.019 0.000 0.990 95 V HN 0.420 nan 8.190 nan 0.000 0.430 96 R N 4.781 125.238 120.500 -0.072 0.000 2.298 96 R HA 0.395 4.734 4.340 -0.001 0.000 0.310 96 R C -0.730 175.481 176.300 -0.148 0.000 1.068 96 R CA -0.627 55.412 56.100 -0.102 0.000 0.957 96 R CB 0.572 30.824 30.300 -0.081 0.000 1.003 96 R HN 0.525 nan 8.270 nan 0.000 0.454 97 I N 8.580 129.015 120.570 -0.224 0.000 2.308 97 I HA 0.163 4.333 4.170 -0.001 0.000 0.293 97 I C -1.485 174.369 176.117 -0.438 0.000 1.078 97 I CA -2.675 58.392 61.300 -0.388 0.000 1.292 97 I CB 1.014 38.721 38.000 -0.488 0.000 1.423 97 I HN 0.570 nan 8.210 nan 0.000 0.493 98 P HA 0.040 nan 4.420 nan 0.000 0.245 98 P C 0.010 177.216 177.300 -0.156 0.000 1.203 98 P CA 0.503 63.393 63.100 -0.349 0.000 0.792 98 P CB 0.125 31.454 31.700 -0.619 0.000 0.997 99 F N 0.092 119.961 119.950 -0.134 0.000 2.440 99 F HA 0.807 5.334 4.527 -0.001 0.000 0.328 99 F C -2.706 172.927 175.800 -0.278 0.000 1.070 99 F CA -3.793 54.175 58.000 -0.054 0.000 1.011 99 F CB -0.447 38.556 39.000 0.006 0.000 1.226 99 F HN -0.338 nan 8.300 nan 0.000 0.491 100 P HA 0.349 nan 4.420 nan 0.000 0.274 100 P C -0.838 176.366 177.300 -0.161 0.000 1.231 100 P CA -0.064 62.660 63.100 -0.628 0.000 0.790 100 P CB 1.657 33.088 31.700 -0.448 0.000 0.951 101 I N 2.230 122.691 120.570 -0.182 0.000 2.436 101 I HA 0.356 4.525 4.170 -0.001 0.000 0.289 101 I C 0.624 176.715 176.117 -0.044 0.000 1.010 101 I CA -1.170 60.050 61.300 -0.135 0.000 1.098 101 I CB 1.546 39.315 38.000 -0.384 0.000 1.266 101 I HN 0.149 nan 8.210 nan 0.000 0.434 102 I N 5.014 125.582 120.570 -0.004 0.000 2.618 102 I HA 0.184 4.354 4.170 -0.001 0.000 0.284 102 I C 0.755 177.010 176.117 0.229 0.000 1.146 102 I CA 0.269 61.609 61.300 0.066 0.000 1.425 102 I CB 0.761 38.780 38.000 0.031 0.000 1.383 102 I HN 0.660 nan 8.210 nan 0.000 0.562 103 A N 4.660 127.583 122.820 0.171 0.000 2.249 103 A HA 0.376 4.696 4.320 -0.001 0.000 0.314 103 A C -0.227 177.364 177.584 0.011 0.000 1.290 103 A CA -0.328 51.753 52.037 0.074 0.000 0.893 103 A CB 0.371 19.277 19.000 -0.156 0.000 1.165 103 A HN 0.726 nan 8.150 nan 0.000 0.530 104 D N 3.004 123.412 120.400 0.013 0.000 2.957 104 D HA 0.321 4.961 4.640 -0.001 0.000 0.352 104 D C -2.696 173.592 176.300 -0.021 0.000 1.352 104 D CA -1.646 52.355 54.000 0.000 0.000 0.831 104 D CB 0.468 41.279 40.800 0.018 0.000 1.147 104 D HN 0.230 nan 8.370 nan 0.000 0.467 105 P HA 0.142 nan 4.420 nan 0.000 0.269 105 P C 0.186 177.467 177.300 -0.031 0.000 1.209 105 P CA 0.233 63.310 63.100 -0.039 0.000 0.776 105 P CB 0.997 32.678 31.700 -0.032 0.000 0.876 106 Q N 1.926 121.704 119.800 -0.037 0.000 2.788 106 Q HA -0.157 4.182 4.340 -0.001 0.000 0.157 106 Q C 1.151 177.134 176.000 -0.028 0.000 0.731 106 Q CA 2.166 57.951 55.803 -0.030 0.000 1.180 106 Q CB -2.467 26.259 28.738 -0.020 0.000 1.009 106 Q HN 0.863 nan 8.270 nan 0.000 1.074 107 G N -0.964 107.820 108.800 -0.026 0.000 2.198 107 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.260 107 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.260 107 G C 0.676 175.574 174.900 -0.004 0.000 1.025 107 G CA 1.297 46.388 45.100 -0.015 0.000 0.769 107 G HN 0.451 nan 8.290 nan 0.000 0.507 108 T N -0.302 114.248 114.554 -0.006 0.000 2.746 108 T HA -0.085 4.264 4.350 -0.001 0.000 0.267 108 T C 2.580 177.279 174.700 -0.002 0.000 1.039 108 T CA 1.710 63.806 62.100 -0.006 0.000 1.142 108 T CB -0.093 68.770 68.868 -0.008 0.000 0.866 108 T HN 0.330 nan 8.240 nan 0.000 0.444 109 V N 1.713 121.631 119.914 0.006 0.000 2.323 109 V HA -0.071 4.048 4.120 -0.001 0.000 0.244 109 V C 2.945 179.053 176.094 0.023 0.000 1.041 109 V CA 1.414 63.720 62.300 0.011 0.000 1.025 109 V CB -1.324 30.517 31.823 0.029 0.000 0.656 109 V HN 0.508 nan 8.190 nan 0.000 0.451 110 A N 0.304 123.149 122.820 0.042 0.000 1.892 110 A HA -0.320 3.999 4.320 -0.001 0.000 0.218 110 A C 2.348 179.977 177.584 0.075 0.000 1.188 110 A CA 2.493 54.576 52.037 0.076 0.000 0.631 110 A CB -0.608 18.432 19.000 0.067 0.000 0.822 110 A HN 0.459 nan 8.150 nan 0.000 0.447 111 R N -0.924 119.599 120.500 0.039 0.000 2.083 111 R HA -0.155 4.185 4.340 -0.001 0.000 0.237 111 R C 2.401 178.710 176.300 0.015 0.000 1.137 111 R CA 1.929 58.044 56.100 0.026 0.000 0.951 111 R CB -0.274 30.029 30.300 0.005 0.000 0.851 111 R HN 0.493 nan 8.270 nan 0.000 0.434 112 R N 0.072 120.568 120.500 -0.007 0.000 2.120 112 R HA -0.022 4.318 4.340 -0.001 0.000 0.234 112 R C 1.426 177.691 176.300 -0.058 0.000 1.123 112 R CA 1.402 57.475 56.100 -0.044 0.000 0.975 112 R CB -0.143 30.114 30.300 -0.072 0.000 0.866 112 R HN 0.276 nan 8.270 nan 0.000 0.446 113 L N -0.770 120.443 121.223 -0.017 0.000 2.607 113 L HA 0.321 4.661 4.340 -0.001 0.000 0.228 113 L C 0.790 177.818 176.870 0.262 0.000 1.123 113 L CA 0.258 55.117 54.840 0.033 0.000 0.890 113 L CB 0.200 42.237 42.059 -0.036 0.000 1.103 113 L HN 0.508 nan 8.230 nan 0.000 0.468 114 G N 1.017 109.921 108.800 0.174 0.000 2.272 114 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.280 114 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.280 114 G C 0.507 175.592 174.900 0.308 0.000 1.067 114 G CA 0.150 45.352 45.100 0.170 0.000 0.902 114 G HN 0.368 nan 8.290 nan 0.000 0.500 115 L N -1.067 120.347 121.223 0.319 0.000 2.607 115 L HA 0.352 4.692 4.340 -0.001 0.000 0.228 115 L C 1.172 178.239 176.870 0.328 0.000 1.123 115 L CA 0.026 55.089 54.840 0.373 0.000 0.890 115 L CB 0.221 42.473 42.059 0.321 0.000 1.103 115 L HN 0.246 nan 8.230 nan 0.000 0.468 116 L N 0.330 121.718 121.223 0.275 0.000 2.259 116 L HA 0.293 4.632 4.340 -0.001 0.000 0.288 116 L C 0.242 177.256 176.870 0.240 0.000 1.051 116 L CA -0.116 54.849 54.840 0.209 0.000 0.824 116 L CB 0.331 42.447 42.059 0.095 0.000 1.206 116 L HN 0.155 nan 8.230 nan 0.000 0.429 117 H N 1.235 120.322 119.070 0.028 0.000 2.850 117 H HA 0.364 4.919 4.556 -0.001 0.000 0.297 117 H C 0.690 176.023 175.328 0.009 0.000 1.508 117 H CA -0.569 55.480 56.048 0.002 0.000 1.513 117 H CB 1.586 31.346 29.762 -0.003 0.000 1.803 117 H HN 0.603 nan 8.280 nan 0.000 0.830 118 A N 0.083 122.980 122.820 0.127 0.000 2.119 118 A HA -0.072 4.248 4.320 -0.001 0.000 0.216 118 A C 1.843 179.469 177.584 0.069 0.000 1.152 118 A CA 0.827 52.903 52.037 0.064 0.000 0.708 118 A CB -0.367 18.652 19.000 0.032 0.000 0.805 118 A HN 0.707 nan 8.150 nan 0.000 0.460 119 E N -0.283 119.972 120.200 0.092 0.000 2.077 119 E HA -0.061 4.289 4.350 -0.001 0.000 0.193 119 E C 0.471 177.115 176.600 0.073 0.000 0.989 119 E CA 1.089 57.534 56.400 0.075 0.000 0.800 119 E CB 0.035 29.782 29.700 0.078 0.000 0.746 119 E HN 0.410 nan 8.360 nan 0.000 0.452 120 S N -1.986 113.767 115.700 0.088 0.000 2.548 120 S HA 0.491 4.961 4.470 -0.001 0.000 0.276 120 S C -0.073 174.568 174.600 0.068 0.000 1.129 120 S CA -0.270 57.983 58.200 0.089 0.000 0.931 120 S CB 1.756 65.036 63.200 0.134 0.000 1.068 120 S HN 0.115 nan 8.310 nan 0.000 0.480 121 A N 2.854 125.699 122.820 0.041 0.000 2.123 121 A HA 0.127 4.447 4.320 -0.001 0.000 0.214 121 A C 1.805 179.376 177.584 -0.022 0.000 1.152 121 A CA 1.582 53.626 52.037 0.013 0.000 0.728 121 A CB -0.674 18.328 19.000 0.003 0.000 0.814 121 A HN 1.009 nan 8.150 nan 0.000 0.464 122 T N -4.042 110.483 114.554 -0.048 0.000 3.038 122 T HA 0.216 4.565 4.350 -0.001 0.000 0.244 122 T C 0.688 175.164 174.700 -0.373 0.000 1.016 122 T CA 0.123 62.091 62.100 -0.221 0.000 1.098 122 T CB -0.149 68.541 68.868 -0.296 0.000 0.954 122 T HN 0.442 nan 8.240 nan 0.000 0.469 123 H N 2.043 121.119 119.070 0.010 0.000 2.621 123 H HA 0.487 5.043 4.556 -0.001 0.000 0.360 123 H C 0.019 175.363 175.328 0.026 0.000 1.163 123 H CA -0.430 55.619 56.048 0.001 0.000 1.194 123 H CB 1.817 31.572 29.762 -0.011 0.000 1.649 123 H HN 0.359 nan 8.280 nan 0.000 0.532 124 T N -0.939 113.699 114.554 0.139 0.000 2.860 124 T HA 0.311 4.661 4.350 -0.001 0.000 0.299 124 T C 1.102 175.876 174.700 0.123 0.000 1.045 124 T CA -0.817 61.358 62.100 0.124 0.000 1.071 124 T CB 0.586 69.522 68.868 0.113 0.000 0.985 124 T HN 0.406 nan 8.240 nan 0.000 0.537 125 V N 0.313 120.283 119.914 0.093 0.000 3.697 125 V HA 0.389 4.509 4.120 -0.001 0.000 0.285 125 V C 0.630 176.807 176.094 0.139 0.000 1.041 125 V CA -1.107 61.227 62.300 0.057 0.000 1.045 125 V CB -0.235 31.495 31.823 -0.155 0.000 1.227 125 V HN 0.886 nan 8.190 nan 0.000 0.448 126 R N 1.257 121.858 120.500 0.167 0.000 2.870 126 R HA 0.468 4.807 4.340 -0.001 0.000 0.254 126 R C 0.345 176.752 176.300 0.179 0.000 1.392 126 R CA 0.265 56.497 56.100 0.220 0.000 1.322 126 R CB 0.297 30.738 30.300 0.235 0.000 1.205 126 R HN 1.000 nan 8.270 nan 0.000 0.597 127 G N 0.544 109.435 108.800 0.153 0.000 2.437 127 G HA2 0.497 4.457 3.960 -0.001 0.000 0.319 127 G HA3 0.497 4.457 3.960 -0.001 0.000 0.319 127 G C -0.757 174.105 174.900 -0.063 0.000 1.158 127 G CA -0.326 44.739 45.100 -0.058 0.000 0.899 127 G HN 0.212 nan 8.290 nan 0.000 0.502 128 V N 0.667 120.358 119.914 -0.373 0.000 2.668 128 V HA 0.443 4.563 4.120 -0.001 0.000 0.304 128 V C -1.348 174.474 176.094 -0.453 0.000 1.071 128 V CA -0.622 61.564 62.300 -0.189 0.000 0.894 128 V CB 1.501 33.259 31.823 -0.108 0.000 1.008 128 V HN 0.607 nan 8.190 nan 0.000 0.425 129 F N 4.546 124.483 119.950 -0.021 0.000 2.449 129 F HA 0.637 5.163 4.527 -0.001 0.000 0.342 129 F C 0.131 175.861 175.800 -0.117 0.000 1.127 129 F CA -0.588 57.393 58.000 -0.033 0.000 0.975 129 F CB 1.677 40.726 39.000 0.081 0.000 1.146 129 F HN 0.247 nan 8.300 nan 0.000 0.444 130 I N 4.550 125.142 120.570 0.035 0.000 2.312 130 I HA 0.433 4.603 4.170 -0.001 0.000 0.290 130 I C -0.874 175.169 176.117 -0.122 0.000 1.008 130 I CA -0.720 60.574 61.300 -0.011 0.000 1.226 130 I CB 1.169 39.224 38.000 0.091 0.000 1.371 130 I HN 0.215 nan 8.210 nan 0.000 0.468 131 V N 5.380 125.065 119.914 -0.382 0.000 2.531 131 V HA 0.266 4.385 4.120 -0.001 0.000 0.301 131 V C -0.341 175.341 176.094 -0.686 0.000 1.034 131 V CA -0.806 61.126 62.300 -0.612 0.000 0.865 131 V CB 1.913 33.005 31.823 -1.218 0.000 0.995 131 V HN 0.781 nan 8.190 nan 0.000 0.424 132 D N 4.179 124.039 120.400 -0.901 0.000 2.451 132 D HA 0.400 5.040 4.640 -0.001 0.000 0.259 132 D C 1.107 176.868 176.300 -0.899 0.000 1.201 132 D CA -0.083 52.899 54.000 -1.698 0.000 1.028 132 D CB 1.341 41.051 40.800 -1.815 0.000 1.095 132 D HN 0.508 nan 8.370 nan 0.000 0.539 133 A N -0.524 121.787 122.820 -0.849 0.000 2.209 133 A HA -0.054 4.265 4.320 -0.001 0.000 0.212 133 A C 1.865 179.384 177.584 -0.108 0.000 1.158 133 A CA 0.596 52.508 52.037 -0.208 0.000 0.742 133 A CB -0.588 18.432 19.000 0.034 0.000 0.790 133 A HN 0.504 nan 8.150 nan 0.000 0.472 134 R N -1.534 118.860 120.500 -0.178 0.000 2.334 134 R HA 0.243 4.583 4.340 -0.001 0.000 0.216 134 R C 1.223 177.492 176.300 -0.052 0.000 0.905 134 R CA 0.567 56.616 56.100 -0.085 0.000 1.064 134 R CB 0.145 30.394 30.300 -0.086 0.000 1.046 134 R HN 0.595 nan 8.270 nan 0.000 0.508 135 G N 0.587 109.345 108.800 -0.071 0.000 2.143 135 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.249 135 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.249 135 G C 0.022 174.921 174.900 -0.000 0.000 0.981 135 G CA -0.021 45.095 45.100 0.027 0.000 0.665 135 G HN 0.134 nan 8.290 nan 0.000 0.528 136 V N 1.816 121.663 119.914 -0.111 0.000 2.439 136 V HA 0.467 4.586 4.120 -0.001 0.000 0.282 136 V C 1.182 177.210 176.094 -0.111 0.000 1.039 136 V CA -0.739 61.513 62.300 -0.080 0.000 0.913 136 V CB 1.534 33.298 31.823 -0.098 0.000 0.983 136 V HN 0.318 nan 8.190 nan 0.000 0.460 137 I N 6.336 126.907 120.570 0.002 0.000 2.598 137 I HA 0.148 4.318 4.170 -0.001 0.000 0.284 137 I C 1.259 177.379 176.117 0.006 0.000 1.140 137 I CA 0.127 61.453 61.300 0.044 0.000 1.420 137 I CB 0.410 38.516 38.000 0.176 0.000 1.387 137 I HN 0.620 nan 8.210 nan 0.000 0.553 138 R N 3.251 123.745 120.500 -0.009 0.000 2.316 138 R HA 0.305 4.644 4.340 -0.001 0.000 0.201 138 R C -0.103 176.224 176.300 0.044 0.000 0.888 138 R CA 0.339 56.445 56.100 0.011 0.000 1.041 138 R CB 0.626 30.940 30.300 0.024 0.000 1.115 138 R HN 0.556 nan 8.270 nan 0.000 0.559 139 T N 0.768 115.347 114.554 0.042 0.000 2.942 139 T HA 0.542 4.892 4.350 -0.001 0.000 0.327 139 T C -1.019 173.657 174.700 -0.040 0.000 1.360 139 T CA -0.510 61.601 62.100 0.019 0.000 1.055 139 T CB 2.475 71.362 68.868 0.031 0.000 1.261 139 T HN -0.130 nan 8.240 nan 0.000 0.485 140 M N 2.970 122.512 119.600 -0.098 0.000 2.386 140 M HA 0.622 5.102 4.480 -0.001 0.000 0.293 140 M C -1.593 174.509 176.300 -0.329 0.000 1.120 140 M CA -0.715 54.389 55.300 -0.326 0.000 0.909 140 M CB 2.246 34.649 32.600 -0.328 0.000 1.661 140 M HN 0.316 nan 8.290 nan 0.000 0.452 141 L N 2.213 123.128 121.223 -0.514 0.000 2.381 141 L HA 0.610 4.950 4.340 -0.001 0.000 0.268 141 L C -1.681 174.887 176.870 -0.503 0.000 0.997 141 L CA -0.787 53.885 54.840 -0.279 0.000 0.818 141 L CB 1.972 44.039 42.059 0.015 0.000 1.310 141 L HN 0.614 nan 8.230 nan 0.000 0.416 142 Y N 1.224 121.568 120.300 0.072 0.000 2.488 142 Y HA 0.455 5.005 4.550 -0.001 0.000 0.330 142 Y C -0.718 175.219 175.900 0.061 0.000 1.013 142 Y CA -0.620 57.502 58.100 0.036 0.000 1.304 142 Y CB 1.023 39.461 38.460 -0.038 0.000 1.098 142 Y HN 0.303 nan 8.280 nan 0.000 0.498 143 Y N 4.463 124.799 120.300 0.061 0.000 2.354 143 Y HA 0.480 5.029 4.550 -0.001 0.000 0.322 143 Y C -2.041 173.890 175.900 0.052 0.000 1.253 143 Y CA -2.546 55.587 58.100 0.054 0.000 1.272 143 Y CB 0.848 39.337 38.460 0.047 0.000 1.255 143 Y HN 0.312 nan 8.280 nan 0.000 0.500 144 P HA 0.153 nan 4.420 nan 0.000 0.284 144 P C 0.162 177.542 177.300 0.134 0.000 1.287 144 P CA -0.465 62.705 63.100 0.116 0.000 0.824 144 P CB 1.030 32.773 31.700 0.072 0.000 1.180 145 M N 0.147 119.807 119.600 0.101 0.000 2.149 145 M HA -0.141 4.339 4.480 -0.001 0.000 0.261 145 M C 1.550 177.907 176.300 0.095 0.000 1.064 145 M CA 1.905 57.263 55.300 0.096 0.000 1.102 145 M CB -1.722 30.918 32.600 0.067 0.000 1.369 145 M HN 0.477 nan 8.290 nan 0.000 0.408 146 E N 0.302 120.553 120.200 0.084 0.000 2.489 146 E HA 0.105 4.455 4.350 -0.001 0.000 0.193 146 E C -0.103 176.550 176.600 0.089 0.000 1.057 146 E CA 0.121 56.565 56.400 0.073 0.000 0.866 146 E CB 0.003 29.735 29.700 0.054 0.000 0.916 146 E HN 0.327 nan 8.360 nan 0.000 0.500 147 L N 0.991 122.289 121.223 0.125 0.000 2.441 147 L HA 0.577 4.916 4.340 -0.001 0.000 0.270 147 L C -0.184 176.802 176.870 0.193 0.000 0.973 147 L CA -0.474 54.459 54.840 0.155 0.000 0.842 147 L CB 1.879 44.043 42.059 0.175 0.000 1.239 147 L HN 0.024 nan 8.230 nan 0.000 0.406 148 G N 3.763 112.640 108.800 0.128 0.000 2.527 148 G HA2 0.393 4.353 3.960 -0.001 0.000 0.248 148 G HA3 0.393 4.353 3.960 -0.001 0.000 0.248 148 G C -0.153 174.729 174.900 -0.031 0.000 1.231 148 G CA -0.569 44.570 45.100 0.064 0.000 0.838 148 G HN 0.701 nan 8.290 nan 0.000 0.570 149 R N -0.756 119.593 120.500 -0.251 0.000 2.637 149 R HA 0.289 4.629 4.340 -0.001 0.000 0.269 149 R C -0.381 175.718 176.300 -0.335 0.000 1.089 149 R CA -0.689 55.048 56.100 -0.605 0.000 1.177 149 R CB 0.709 30.586 30.300 -0.705 0.000 1.091 149 R HN 0.326 nan 8.270 nan 0.000 0.540 150 L N 2.554 123.595 121.223 -0.302 0.000 2.287 150 L HA 0.139 4.478 4.340 -0.001 0.000 0.280 150 L C 0.453 177.156 176.870 -0.278 0.000 1.055 150 L CA 0.129 54.853 54.840 -0.193 0.000 0.863 150 L CB 1.344 43.363 42.059 -0.067 0.000 1.245 150 L HN 0.523 nan 8.230 nan 0.000 0.432 151 V N 3.107 122.794 119.914 -0.379 0.000 2.515 151 V HA -0.171 3.949 4.120 -0.001 0.000 0.250 151 V C 1.634 177.516 176.094 -0.353 0.000 1.058 151 V CA 1.605 63.591 62.300 -0.523 0.000 1.064 151 V CB -0.645 30.673 31.823 -0.842 0.000 0.675 151 V HN 0.738 nan 8.190 nan 0.000 0.461 152 D N 0.068 120.306 120.400 -0.270 0.000 2.218 152 D HA -0.190 4.449 4.640 -0.001 0.000 0.204 152 D C 2.164 178.345 176.300 -0.199 0.000 0.976 152 D CA 1.385 55.239 54.000 -0.243 0.000 0.853 152 D CB 0.049 40.780 40.800 -0.114 0.000 0.939 152 D HN 0.540 nan 8.370 nan 0.000 0.481 153 E N 0.956 121.074 120.200 -0.135 0.000 2.152 153 E HA -0.077 4.273 4.350 -0.001 0.000 0.192 153 E C 2.100 178.651 176.600 -0.082 0.000 0.983 153 E CA 0.476 56.835 56.400 -0.068 0.000 0.818 153 E CB -0.276 29.412 29.700 -0.020 0.000 0.758 153 E HN 0.284 nan 8.360 nan 0.000 0.467 154 I N 0.159 120.658 120.570 -0.117 0.000 2.226 154 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 154 I C 2.265 178.320 176.117 -0.103 0.000 1.100 154 I CA 0.877 62.151 61.300 -0.043 0.000 1.374 154 I CB -0.273 37.747 38.000 0.034 0.000 1.057 154 I HN 0.153 nan 8.210 nan 0.000 0.413 155 L N 0.210 121.202 121.223 -0.384 0.000 2.046 155 L HA -0.207 4.133 4.340 -0.001 0.000 0.208 155 L C 2.820 179.404 176.870 -0.476 0.000 1.077 155 L CA 1.305 55.662 54.840 -0.805 0.000 0.747 155 L CB -0.523 40.551 42.059 -1.642 0.000 0.896 155 L HN 0.206 nan 8.230 nan 0.000 0.432 156 R N 0.531 120.904 120.500 -0.211 0.000 2.081 156 R HA -0.167 4.172 4.340 -0.001 0.000 0.235 156 R C 2.316 178.667 176.300 0.085 0.000 1.131 156 R CA 1.489 57.667 56.100 0.131 0.000 0.960 156 R CB -0.256 30.145 30.300 0.167 0.000 0.856 156 R HN 0.285 nan 8.270 nan 0.000 0.436 157 I N 0.718 121.301 120.570 0.022 0.000 2.127 157 I HA -0.317 3.852 4.170 -0.001 0.000 0.241 157 I C 2.464 178.582 176.117 0.002 0.000 1.075 157 I CA 1.694 63.013 61.300 0.031 0.000 1.334 157 I CB -0.437 37.584 38.000 0.035 0.000 1.040 157 I HN 0.144 nan 8.210 nan 0.000 0.405 158 V N -0.450 119.441 119.914 -0.039 0.000 2.343 158 V HA -0.275 3.845 4.120 -0.001 0.000 0.247 158 V C 2.532 178.470 176.094 -0.260 0.000 1.051 158 V CA 2.159 64.367 62.300 -0.153 0.000 1.036 158 V CB -0.960 30.788 31.823 -0.126 0.000 0.654 158 V HN 0.316 nan 8.190 nan 0.000 0.451 159 K N 1.999 122.327 120.400 -0.120 0.000 2.026 159 K HA -0.005 4.314 4.320 -0.001 0.000 0.208 159 K C 2.116 178.679 176.600 -0.061 0.000 1.048 159 K CA 2.152 58.412 56.287 -0.044 0.000 0.929 159 K CB -1.073 31.548 32.500 0.203 0.000 0.713 159 K HN 0.564 nan 8.250 nan 0.000 0.439 160 A N 0.455 123.264 122.820 -0.019 0.000 1.930 160 A HA -0.027 4.293 4.320 -0.001 0.000 0.217 160 A C 2.244 179.731 177.584 -0.161 0.000 1.175 160 A CA 1.387 53.340 52.037 -0.141 0.000 0.627 160 A CB -0.590 18.373 19.000 -0.062 0.000 0.815 160 A HN 0.320 nan 8.150 nan 0.000 0.443 161 L N -0.760 120.411 121.223 -0.086 0.000 2.056 161 L HA -0.182 4.158 4.340 -0.001 0.000 0.207 161 L C 2.577 179.441 176.870 -0.011 0.000 1.078 161 L CA 1.577 56.422 54.840 0.008 0.000 0.749 161 L CB -0.395 41.771 42.059 0.180 0.000 0.901 161 L HN 0.348 nan 8.230 nan 0.000 0.433 162 K N -0.285 119.994 120.400 -0.200 0.000 2.057 162 K HA -0.207 4.113 4.320 -0.001 0.000 0.207 162 K C 2.038 178.584 176.600 -0.091 0.000 1.049 162 K CA 1.146 57.317 56.287 -0.193 0.000 0.931 162 K CB -0.258 31.998 32.500 -0.406 0.000 0.714 162 K HN 0.050 nan 8.250 nan 0.000 0.440 163 L N 0.796 121.942 121.223 -0.129 0.000 2.046 163 L HA -0.100 4.240 4.340 -0.001 0.000 0.208 163 L C 2.215 179.010 176.870 -0.126 0.000 1.077 163 L CA 1.945 56.708 54.840 -0.129 0.000 0.747 163 L CB -1.020 40.916 42.059 -0.206 0.000 0.896 163 L HN 0.247 nan 8.230 nan 0.000 0.432 164 G N -1.421 107.290 108.800 -0.149 0.000 2.418 164 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.217 164 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.217 164 G C 1.270 176.151 174.900 -0.032 0.000 1.158 164 G CA 0.897 45.931 45.100 -0.109 0.000 0.771 164 G HN 0.378 nan 8.290 nan 0.000 0.545 165 D N 0.726 121.135 120.400 0.015 0.000 2.097 165 D HA -0.122 4.517 4.640 -0.001 0.000 0.195 165 D C 3.034 179.360 176.300 0.043 0.000 0.989 165 D CA 1.737 55.773 54.000 0.061 0.000 0.827 165 D CB -0.434 40.453 40.800 0.146 0.000 0.966 165 D HN 0.446 nan 8.370 nan 0.000 0.456 166 S N -0.114 115.604 115.700 0.030 0.000 2.383 166 S HA -0.050 4.419 4.470 -0.001 0.000 0.227 166 S C 1.966 176.577 174.600 0.018 0.000 1.026 166 S CA 0.576 58.793 58.200 0.027 0.000 0.981 166 S CB -0.441 62.771 63.200 0.019 0.000 0.818 166 S HN 0.236 nan 8.310 nan 0.000 0.472 167 L N 0.323 121.546 121.223 0.001 0.000 2.607 167 L HA 0.337 4.676 4.340 -0.001 0.000 0.228 167 L C 0.112 176.987 176.870 0.008 0.000 1.123 167 L CA -0.177 54.667 54.840 0.005 0.000 0.890 167 L CB -0.456 41.599 42.059 -0.006 0.000 1.103 167 L HN 0.191 nan 8.230 nan 0.000 0.468 168 K N 1.378 121.781 120.400 0.005 0.000 3.257 168 K HA -0.153 4.167 4.320 -0.001 0.000 0.270 168 K C -0.501 176.093 176.600 -0.010 0.000 0.984 168 K CA 0.449 56.740 56.287 0.007 0.000 0.739 168 K CB -0.977 31.537 32.500 0.023 0.000 1.351 168 K HN 0.227 nan 8.250 nan 0.000 0.463 169 R N -0.468 120.010 120.500 -0.036 0.000 2.808 169 R HA 0.678 5.017 4.340 -0.001 0.000 0.272 169 R C -0.411 175.838 176.300 -0.084 0.000 0.995 169 R CA -0.525 55.540 56.100 -0.058 0.000 0.917 169 R CB 1.857 32.115 30.300 -0.070 0.000 1.217 169 R HN 0.226 nan 8.270 nan 0.000 0.471 170 A N 1.144 123.912 122.820 -0.086 0.000 2.279 170 A HA 0.631 4.950 4.320 -0.001 0.000 0.303 170 A C -0.448 177.044 177.584 -0.153 0.000 1.108 170 A CA -0.519 51.457 52.037 -0.102 0.000 0.830 170 A CB 0.977 19.928 19.000 -0.082 0.000 1.106 170 A HN 0.314 nan 8.150 nan 0.000 0.493 171 V N 3.383 123.194 119.914 -0.171 0.000 2.409 171 V HA 0.407 4.526 4.120 -0.001 0.000 0.291 171 V C -1.978 174.052 176.094 -0.106 0.000 1.020 171 V CA -1.163 60.985 62.300 -0.253 0.000 0.848 171 V CB 1.239 32.864 31.823 -0.331 0.000 0.990 171 V HN 0.931 nan 8.190 nan 0.000 0.430 172 P HA 0.312 nan 4.420 nan 0.000 0.274 172 P C -0.223 177.124 177.300 0.077 0.000 1.256 172 P CA -0.288 62.823 63.100 0.019 0.000 0.795 172 P CB 0.754 32.488 31.700 0.057 0.000 1.038 173 A N 1.348 124.196 122.820 0.047 0.000 2.587 173 A HA 0.015 4.335 4.320 -0.001 0.000 0.235 173 A C 0.803 178.440 177.584 0.088 0.000 1.044 173 A CA 0.701 52.771 52.037 0.055 0.000 0.754 173 A CB -0.937 18.081 19.000 0.030 0.000 0.968 173 A HN 0.750 nan 8.150 nan 0.000 0.509 174 D N -0.873 119.582 120.400 0.092 0.000 3.079 174 D HA -0.183 4.456 4.640 -0.001 0.000 0.214 174 D C -0.187 176.168 176.300 0.093 0.000 1.145 174 D CA 1.553 55.595 54.000 0.070 0.000 0.958 174 D CB -1.831 38.983 40.800 0.023 0.000 1.117 174 D HN 0.809 nan 8.370 nan 0.000 0.416 175 W N 3.068 124.351 121.300 -0.028 0.000 2.231 175 W HA 0.177 4.837 4.660 -0.001 0.000 0.341 175 W C -1.491 175.012 176.519 -0.027 0.000 1.298 175 W CA -0.718 56.609 57.345 -0.031 0.000 1.266 175 W CB 0.550 29.995 29.460 -0.025 0.000 1.172 175 W HN -0.120 nan 8.180 nan 0.000 0.568 176 P HA 0.063 nan 4.420 nan 0.000 0.254 176 P C -0.497 176.414 177.300 -0.648 0.000 1.494 176 P CA 0.409 62.542 63.100 -1.611 0.000 0.961 176 P CB 0.285 30.899 31.700 -1.810 0.000 1.493 177 N N 0.749 119.246 118.700 -0.338 0.000 2.535 177 N HA 0.055 4.794 4.740 -0.001 0.000 0.294 177 N C 0.038 175.485 175.510 -0.105 0.000 1.408 177 N CA -0.159 52.774 53.050 -0.195 0.000 0.927 177 N CB -0.210 38.185 38.487 -0.154 0.000 1.276 177 N HN 0.246 nan 8.380 nan 0.000 0.505 178 N N 1.026 119.681 118.700 -0.075 0.000 2.492 178 N HA -0.015 4.725 4.740 -0.001 0.000 0.262 178 N C 0.490 175.963 175.510 -0.062 0.000 1.202 178 N CA 0.326 53.359 53.050 -0.028 0.000 0.926 178 N CB 1.120 39.618 38.487 0.018 0.000 1.078 178 N HN 0.155 nan 8.380 nan 0.000 0.454 179 E N 2.731 122.904 120.200 -0.045 0.000 2.347 179 E HA -0.059 4.290 4.350 -0.001 0.000 0.196 179 E C 1.251 177.808 176.600 -0.073 0.000 1.008 179 E CA 0.859 57.227 56.400 -0.052 0.000 0.852 179 E CB 0.273 29.954 29.700 -0.032 0.000 0.783 179 E HN 0.670 nan 8.360 nan 0.000 0.505 180 I N 0.235 120.751 120.570 -0.089 0.000 2.556 180 I HA -0.037 4.133 4.170 -0.001 0.000 0.251 180 I C 2.065 178.006 176.117 -0.293 0.000 1.105 180 I CA 0.768 61.978 61.300 -0.149 0.000 1.436 180 I CB 0.109 38.046 38.000 -0.105 0.000 1.139 180 I HN 0.100 nan 8.210 nan 0.000 0.438 181 I N -2.218 118.125 120.570 -0.378 0.000 4.147 181 I HA 0.554 4.724 4.170 -0.001 0.000 0.329 181 I C 1.171 177.049 176.117 -0.399 0.000 1.424 181 I CA 0.033 60.895 61.300 -0.730 0.000 1.127 181 I CB 0.241 37.416 38.000 -1.375 0.000 1.128 181 I HN 0.254 nan 8.210 nan 0.000 0.417 182 G N 3.847 112.530 108.800 -0.194 0.000 2.602 182 G HA2 -0.402 3.558 3.960 -0.001 0.000 0.310 182 G HA3 -0.402 3.558 3.960 -0.001 0.000 0.310 182 G C 0.696 175.543 174.900 -0.089 0.000 1.183 182 G CA 0.863 45.891 45.100 -0.120 0.000 0.979 182 G HN 0.774 nan 8.290 nan 0.000 0.545 183 E N 1.802 121.978 120.200 -0.040 0.000 2.463 183 E HA 0.410 4.760 4.350 -0.001 0.000 0.193 183 E C 1.254 178.118 176.600 0.441 0.000 1.041 183 E CA 0.330 56.745 56.400 0.025 0.000 0.879 183 E CB -0.071 29.580 29.700 -0.082 0.000 0.997 183 E HN 0.944 nan 8.360 nan 0.000 0.478 184 G N 1.514 110.488 108.800 0.290 0.000 2.559 184 G HA2 0.287 4.246 3.960 -0.001 0.000 0.235 184 G HA3 0.287 4.246 3.960 -0.001 0.000 0.235 184 G C -0.418 174.689 174.900 0.346 0.000 1.266 184 G CA -0.218 45.121 45.100 0.399 0.000 0.847 184 G HN 0.164 nan 8.290 nan 0.000 0.583 185 L N 0.541 121.952 121.223 0.315 0.000 2.354 185 L HA 0.498 4.837 4.340 -0.001 0.000 0.269 185 L C -0.145 176.822 176.870 0.162 0.000 1.005 185 L CA -0.894 54.009 54.840 0.105 0.000 0.819 185 L CB 2.274 44.322 42.059 -0.018 0.000 1.311 185 L HN 0.342 nan 8.230 nan 0.000 0.423 186 I N 1.730 122.331 120.570 0.052 0.000 2.385 186 I HA 0.237 4.407 4.170 -0.001 0.000 0.294 186 I C -0.181 175.922 176.117 -0.024 0.000 0.988 186 I CA -0.765 60.571 61.300 0.060 0.000 1.265 186 I CB 1.941 39.920 38.000 -0.035 0.000 1.388 186 I HN 0.183 nan 8.210 nan 0.000 0.480 187 V N 8.127 127.993 119.914 -0.080 0.000 2.508 187 V HA 0.133 4.253 4.120 -0.001 0.000 0.281 187 V C -2.015 174.033 176.094 -0.076 0.000 1.041 187 V CA -1.443 60.757 62.300 -0.167 0.000 1.016 187 V CB 0.210 31.761 31.823 -0.453 0.000 0.984 187 V HN 0.595 nan 8.190 nan 0.000 0.478 188 P HA 0.109 nan 4.420 nan 0.000 0.264 188 P C -2.336 174.987 177.300 0.038 0.000 1.183 188 P CA -0.605 62.493 63.100 -0.003 0.000 0.763 188 P CB -0.182 31.522 31.700 0.007 0.000 0.807 189 P HA 0.217 nan 4.420 nan 0.000 0.272 189 P C -2.530 174.901 177.300 0.218 0.000 1.223 189 P CA -1.512 61.691 63.100 0.172 0.000 0.784 189 P CB -0.675 31.142 31.700 0.195 0.000 0.923 190 P HA 0.069 nan 4.420 nan 0.000 0.269 190 P C 0.715 178.167 177.300 0.254 0.000 1.209 190 P CA 0.283 63.542 63.100 0.265 0.000 0.776 190 P CB 0.007 31.885 31.700 0.298 0.000 0.876 191 T N -3.374 111.263 114.554 0.137 0.000 3.084 191 T HA 0.230 4.580 4.350 -0.001 0.000 0.270 191 T C 0.373 175.099 174.700 0.042 0.000 1.008 191 T CA -0.084 62.078 62.100 0.104 0.000 0.900 191 T CB -0.535 68.378 68.868 0.076 0.000 1.084 191 T HN 0.545 nan 8.240 nan 0.000 0.538 192 T N -2.094 112.463 114.554 0.004 0.000 2.906 192 T HA 0.504 4.854 4.350 -0.001 0.000 0.295 192 T C 0.581 175.200 174.700 -0.134 0.000 1.075 192 T CA -0.737 61.334 62.100 -0.048 0.000 1.005 192 T CB 2.432 71.284 68.868 -0.027 0.000 1.136 192 T HN -0.056 nan 8.240 nan 0.000 0.498 193 E N 0.340 120.446 120.200 -0.156 0.000 2.085 193 E HA -0.181 4.168 4.350 -0.001 0.000 0.194 193 E C 1.115 177.609 176.600 -0.177 0.000 0.994 193 E CA 1.572 57.838 56.400 -0.224 0.000 0.801 193 E CB 0.003 29.611 29.700 -0.154 0.000 0.743 193 E HN 0.649 nan 8.360 nan 0.000 0.453 194 D N 0.155 120.495 120.400 -0.101 0.000 2.097 194 D HA -0.177 4.463 4.640 -0.001 0.000 0.195 194 D C 1.885 178.155 176.300 -0.050 0.000 0.989 194 D CA 0.898 54.859 54.000 -0.064 0.000 0.827 194 D CB -0.284 40.494 40.800 -0.037 0.000 0.966 194 D HN 0.188 nan 8.370 nan 0.000 0.456 195 Q N 0.227 120.005 119.800 -0.037 0.000 2.084 195 Q HA -0.156 4.184 4.340 -0.001 0.000 0.202 195 Q C 2.037 178.044 176.000 0.012 0.000 0.978 195 Q CA 1.568 57.374 55.803 0.005 0.000 0.844 195 Q CB -0.057 28.698 28.738 0.029 0.000 0.898 195 Q HN 0.197 nan 8.270 nan 0.000 0.426 196 A N 1.291 124.068 122.820 -0.071 0.000 1.883 196 A HA -0.250 4.070 4.320 -0.001 0.000 0.217 196 A C 2.121 179.678 177.584 -0.044 0.000 1.186 196 A CA 1.715 53.692 52.037 -0.099 0.000 0.624 196 A CB -0.730 17.877 19.000 -0.656 0.000 0.822 196 A HN 0.429 nan 8.150 nan 0.000 0.444 197 R N -0.521 119.922 120.500 -0.096 0.000 2.081 197 R HA -0.100 4.239 4.340 -0.001 0.000 0.235 197 R C 2.343 178.649 176.300 0.009 0.000 1.131 197 R CA 1.448 57.523 56.100 -0.042 0.000 0.960 197 R CB -0.421 29.845 30.300 -0.057 0.000 0.856 197 R HN 0.453 nan 8.270 nan 0.000 0.436 198 A N 1.107 123.934 122.820 0.012 0.000 1.877 198 A HA -0.210 4.110 4.320 -0.001 0.000 0.216 198 A C 2.206 179.823 177.584 0.055 0.000 1.186 198 A CA 1.584 53.637 52.037 0.027 0.000 0.620 198 A CB -0.604 18.412 19.000 0.026 0.000 0.822 198 A HN 0.413 nan 8.150 nan 0.000 0.443 199 R N -1.354 119.203 120.500 0.095 0.000 2.081 199 R HA -0.128 4.211 4.340 -0.001 0.000 0.235 199 R C 2.052 178.434 176.300 0.137 0.000 1.131 199 R CA 1.818 58.008 56.100 0.151 0.000 0.960 199 R CB -0.250 30.186 30.300 0.228 0.000 0.856 199 R HN 0.400 nan 8.270 nan 0.000 0.436 200 M N 0.470 120.147 119.600 0.129 0.000 2.132 200 M HA -0.115 4.365 4.480 -0.001 0.000 0.263 200 M C 1.733 178.066 176.300 0.056 0.000 1.065 200 M CA 1.649 57.013 55.300 0.107 0.000 1.122 200 M CB -0.717 31.958 32.600 0.126 0.000 1.365 200 M HN 0.201 nan 8.290 nan 0.000 0.411 201 E N 0.083 120.306 120.200 0.039 0.000 2.274 201 E HA -0.101 4.248 4.350 -0.001 0.000 0.194 201 E C 1.997 178.597 176.600 -0.000 0.000 0.996 201 E CA 1.223 57.633 56.400 0.016 0.000 0.840 201 E CB -0.018 29.688 29.700 0.010 0.000 0.772 201 E HN 0.548 nan 8.360 nan 0.000 0.491 202 S N -0.296 115.403 115.700 -0.002 0.000 2.428 202 S HA -0.031 4.438 4.470 -0.001 0.000 0.230 202 S C 1.879 176.441 174.600 -0.064 0.000 1.014 202 S CA 0.685 58.864 58.200 -0.035 0.000 0.957 202 S CB -0.252 62.921 63.200 -0.046 0.000 0.784 202 S HN 0.340 nan 8.310 nan 0.000 0.499 203 G N 1.300 110.070 108.800 -0.049 0.000 2.203 203 G HA2 -0.405 3.554 3.960 -0.001 0.000 0.263 203 G HA3 -0.405 3.554 3.960 -0.001 0.000 0.263 203 G C 0.586 175.403 174.900 -0.139 0.000 1.012 203 G CA 0.769 45.828 45.100 -0.069 0.000 0.749 203 G HN 0.673 nan 8.290 nan 0.000 0.512 204 Q N -1.394 118.266 119.800 -0.233 0.000 2.119 204 Q HA 0.061 4.401 4.340 -0.001 0.000 0.201 204 Q C 0.441 176.110 176.000 -0.550 0.000 0.972 204 Q CA 0.886 56.405 55.803 -0.474 0.000 0.847 204 Q CB 0.064 28.347 28.738 -0.758 0.000 0.903 204 Q HN 0.700 nan 8.270 nan 0.000 0.433 205 Y N -0.377 119.866 120.300 -0.094 0.000 2.524 205 Y HA 0.437 4.987 4.550 -0.001 0.000 0.344 205 Y C -0.228 175.524 175.900 -0.247 0.000 1.012 205 Y CA -1.406 56.594 58.100 -0.166 0.000 1.068 205 Y CB 1.182 39.577 38.460 -0.109 0.000 1.249 205 Y HN -0.169 nan 8.280 nan 0.000 0.468 206 R N 1.023 121.352 120.500 -0.285 0.000 2.679 206 R HA 0.388 4.727 4.340 -0.001 0.000 0.268 206 R C -0.504 175.610 176.300 -0.310 0.000 1.044 206 R CA 0.156 55.968 56.100 -0.479 0.000 1.105 206 R CB 0.685 30.307 30.300 -1.130 0.000 0.989 206 R HN 0.600 nan 8.270 nan 0.000 0.447 207 S N 1.566 117.190 115.700 -0.127 0.000 2.537 207 S HA 0.341 4.811 4.470 -0.001 0.000 0.270 207 S C 0.036 174.564 174.600 -0.120 0.000 1.142 207 S CA -0.763 57.407 58.200 -0.050 0.000 0.870 207 S CB 1.147 64.335 63.200 -0.019 0.000 1.112 207 S HN 0.575 nan 8.310 nan 0.000 0.466 208 L N 1.743 122.801 121.223 -0.276 0.000 2.537 208 L HA 0.498 4.837 4.340 -0.001 0.000 0.224 208 L C 0.149 176.805 176.870 -0.355 0.000 1.065 208 L CA 0.261 54.876 54.840 -0.375 0.000 0.860 208 L CB 0.316 41.974 42.059 -0.669 0.000 1.086 208 L HN 0.593 nan 8.230 nan 0.000 0.482 209 D N -2.205 117.928 120.400 -0.444 0.000 2.725 209 D HA 0.028 4.667 4.640 -0.001 0.000 0.292 209 D C -0.014 176.052 176.300 -0.390 0.000 1.288 209 D CA -0.550 53.168 54.000 -0.471 0.000 0.784 209 D CB 0.426 40.715 40.800 -0.851 0.000 1.308 209 D HN 0.044 nan 8.370 nan 0.000 0.429 210 W N 1.078 122.323 121.300 -0.091 0.000 2.387 210 W HA -0.044 4.615 4.660 -0.001 0.000 0.272 210 W C 1.055 177.636 176.519 0.104 0.000 1.224 210 W CA 0.583 57.954 57.345 0.043 0.000 1.210 210 W CB -0.797 28.738 29.460 0.126 0.000 1.125 210 W HN 0.515 nan 8.180 nan 0.000 0.572 211 W N -1.714 119.307 121.300 -0.465 0.000 3.278 211 W HA 0.365 5.024 4.660 -0.001 0.000 0.308 211 W C -0.405 176.043 176.519 -0.118 0.000 1.253 211 W CA -0.870 56.226 57.345 -0.416 0.000 1.759 211 W CB -1.489 27.380 29.460 -0.985 0.000 1.093 211 W HN -0.148 nan 8.180 nan 0.000 0.648 212 F N 2.325 121.939 119.950 -0.559 0.000 2.660 212 F HA 0.447 4.973 4.527 -0.001 0.000 0.352 212 F C -0.840 174.859 175.800 -0.169 0.000 1.257 212 F CA -0.372 57.370 58.000 -0.429 0.000 1.200 212 F CB 0.193 38.663 39.000 -0.883 0.000 1.473 212 F HN -0.324 nan 8.300 nan 0.000 0.561 213 C N 4.017 123.487 119.300 0.283 0.000 2.529 213 C HA 0.657 5.117 4.460 -0.001 0.000 0.329 213 C C -0.878 174.262 174.990 0.250 0.000 1.194 213 C CA -0.514 58.613 59.018 0.182 0.000 1.779 213 C CB 1.308 29.034 27.740 -0.024 0.000 2.322 213 C HN 0.869 nan 8.230 nan 0.000 0.500 214 W N 1.949 123.248 121.300 -0.000 0.000 3.066 214 W HA 0.644 5.303 4.660 -0.001 0.000 0.330 214 W C -1.731 174.836 176.519 0.079 0.000 1.253 214 W CA -0.794 56.562 57.345 0.018 0.000 1.187 214 W CB 0.788 30.321 29.460 0.121 0.000 1.434 214 W HN 0.727 nan 8.180 nan 0.000 0.572 215 D N -0.376 120.166 120.400 0.236 0.000 2.867 215 D HA 0.513 5.152 4.640 -0.001 0.000 0.308 215 D C -0.595 175.879 176.300 0.291 0.000 1.202 215 D CA -0.482 53.578 54.000 0.101 0.000 1.035 215 D CB 1.173 42.054 40.800 0.134 0.000 1.427 215 D HN 0.281 nan 8.370 nan 0.000 0.570 216 T N -2.455 112.211 114.554 0.187 0.000 3.466 216 T HA 0.435 4.785 4.350 -0.001 0.000 0.297 216 T C -1.965 172.827 174.700 0.153 0.000 1.640 216 T CA -0.923 61.314 62.100 0.227 0.000 1.631 216 T CB 0.758 69.760 68.868 0.224 0.000 0.928 216 T HN 0.292 nan 8.240 nan 0.000 0.688 217 P HA 0.332 nan 4.420 nan 0.000 0.245 217 P C 0.542 177.900 177.300 0.097 0.000 1.203 217 P CA -0.126 63.034 63.100 0.100 0.000 0.792 217 P CB 0.091 31.843 31.700 0.086 0.000 0.997 218 A N 1.229 124.131 122.820 0.136 0.000 2.401 218 A HA 0.424 4.743 4.320 -0.001 0.000 0.259 218 A C 0.831 178.486 177.584 0.119 0.000 1.103 218 A CA -0.179 51.945 52.037 0.145 0.000 0.789 218 A CB -0.035 19.128 19.000 0.271 0.000 1.035 218 A HN 0.316 nan 8.150 nan 0.000 0.491 219 S N 2.002 117.753 115.700 0.085 0.000 2.576 219 S HA 0.106 4.575 4.470 -0.001 0.000 0.272 219 S C 1.194 175.824 174.600 0.050 0.000 1.352 219 S CA 0.230 58.463 58.200 0.056 0.000 1.021 219 S CB 0.569 63.790 63.200 0.036 0.000 0.887 219 S HN 0.831 nan 8.310 nan 0.000 0.542 220 R N 0.640 121.154 120.500 0.024 0.000 2.105 220 R HA -0.147 4.192 4.340 -0.001 0.000 0.239 220 R C 0.991 177.279 176.300 -0.021 0.000 1.135 220 R CA 2.010 58.110 56.100 -0.001 0.000 0.967 220 R CB -0.541 29.753 30.300 -0.009 0.000 0.861 220 R HN 0.773 nan 8.270 nan 0.000 0.442 221 D N 0.530 120.921 120.400 -0.014 0.000 2.097 221 D HA -0.151 4.488 4.640 -0.001 0.000 0.195 221 D C 1.425 177.703 176.300 -0.036 0.000 0.989 221 D CA 1.272 55.254 54.000 -0.031 0.000 0.827 221 D CB -0.345 40.443 40.800 -0.020 0.000 0.966 221 D HN 0.249 nan 8.370 nan 0.000 0.456 222 D N -0.089 120.315 120.400 0.006 0.000 2.144 222 D HA -0.082 4.557 4.640 -0.001 0.000 0.200 222 D C 2.280 178.606 176.300 0.044 0.000 0.978 222 D CA 0.388 54.413 54.000 0.043 0.000 0.833 222 D CB -0.128 40.732 40.800 0.100 0.000 0.961 222 D HN 0.070 nan 8.370 nan 0.000 0.470 223 V N 1.289 121.213 119.914 0.018 0.000 2.307 223 V HA -0.202 3.918 4.120 -0.001 0.000 0.245 223 V C 2.263 178.208 176.094 -0.249 0.000 1.045 223 V CA 1.613 63.827 62.300 -0.144 0.000 1.024 223 V CB -0.413 31.341 31.823 -0.115 0.000 0.651 223 V HN 0.182 nan 8.190 nan 0.000 0.449 224 E N -0.544 119.550 120.200 -0.176 0.000 2.150 224 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 224 E C 2.300 178.743 176.600 -0.261 0.000 0.985 224 E CA 0.783 57.064 56.400 -0.199 0.000 0.814 224 E CB -0.063 29.554 29.700 -0.137 0.000 0.752 224 E HN 0.560 nan 8.360 nan 0.000 0.466 225 E N 0.742 120.782 120.200 -0.266 0.000 2.051 225 E HA -0.176 4.173 4.350 -0.001 0.000 0.192 225 E C 2.138 178.277 176.600 -0.769 0.000 0.991 225 E CA 1.031 57.185 56.400 -0.410 0.000 0.799 225 E CB -0.214 29.314 29.700 -0.287 0.000 0.748 225 E HN 0.216 nan 8.360 nan 0.000 0.449 226 A N 1.480 123.962 122.820 -0.564 0.000 1.908 226 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 226 A C 2.219 179.528 177.584 -0.458 0.000 1.181 226 A CA 1.858 53.577 52.037 -0.530 0.000 0.627 226 A CB -0.554 18.348 19.000 -0.164 0.000 0.818 226 A HN 0.135 nan 8.150 nan 0.000 0.445 227 R N -0.620 119.635 120.500 -0.409 0.000 2.120 227 R HA -0.109 4.231 4.340 -0.001 0.000 0.234 227 R C 2.408 178.563 176.300 -0.242 0.000 1.123 227 R CA 1.456 57.375 56.100 -0.301 0.000 0.975 227 R CB -0.255 29.877 30.300 -0.281 0.000 0.866 227 R HN 0.563 nan 8.270 nan 0.000 0.446 228 R N -0.441 119.875 120.500 -0.306 0.000 2.120 228 R HA -0.162 4.177 4.340 -0.001 0.000 0.234 228 R C 1.691 177.917 176.300 -0.123 0.000 1.123 228 R CA 1.635 57.605 56.100 -0.217 0.000 0.975 228 R CB -0.301 29.857 30.300 -0.237 0.000 0.866 228 R HN 0.403 nan 8.270 nan 0.000 0.446 229 Y N 0.461 120.692 120.300 -0.115 0.000 2.165 229 Y HA -0.258 4.292 4.550 -0.001 0.000 0.286 229 Y C 2.276 178.113 175.900 -0.105 0.000 1.155 229 Y CA 0.787 58.814 58.100 -0.123 0.000 1.164 229 Y CB -0.125 38.253 38.460 -0.136 0.000 0.978 229 Y HN 0.063 nan 8.280 nan 0.000 0.513 230 L N -0.287 120.963 121.223 0.045 0.000 2.072 230 L HA -0.156 4.184 4.340 -0.001 0.000 0.205 230 L C 2.630 179.484 176.870 -0.026 0.000 1.079 230 L CA 1.015 55.853 54.840 -0.002 0.000 0.752 230 L CB -0.498 41.541 42.059 -0.033 0.000 0.906 230 L HN 0.152 nan 8.230 nan 0.000 0.436 231 R N 0.826 121.297 120.500 -0.048 0.000 2.096 231 R HA -0.252 4.088 4.340 -0.001 0.000 0.240 231 R C 2.484 178.766 176.300 -0.030 0.000 1.139 231 R CA 2.029 58.100 56.100 -0.048 0.000 0.952 231 R CB -0.251 30.010 30.300 -0.065 0.000 0.854 231 R HN 0.190 nan 8.270 nan 0.000 0.436 232 R N -0.013 120.475 120.500 -0.020 0.000 2.081 232 R HA -0.124 4.216 4.340 -0.001 0.000 0.235 232 R C 2.162 178.451 176.300 -0.019 0.000 1.131 232 R CA 1.641 57.733 56.100 -0.014 0.000 0.960 232 R CB -0.423 29.877 30.300 -0.001 0.000 0.856 232 R HN 0.363 nan 8.270 nan 0.000 0.436 233 A N 0.470 123.279 122.820 -0.019 0.000 1.940 233 A HA -0.129 4.191 4.320 -0.001 0.000 0.219 233 A C 2.237 179.808 177.584 -0.021 0.000 1.176 233 A CA 1.840 53.860 52.037 -0.027 0.000 0.631 233 A CB -0.644 18.340 19.000 -0.027 0.000 0.814 233 A HN 0.565 nan 8.150 nan 0.000 0.446 234 A N -0.735 122.073 122.820 -0.019 0.000 2.132 234 A HA 0.179 4.498 4.320 -0.001 0.000 0.213 234 A C 0.767 178.343 177.584 -0.014 0.000 1.154 234 A CA -0.068 51.959 52.037 -0.017 0.000 0.753 234 A CB -0.098 18.890 19.000 -0.021 0.000 0.826 234 A HN 0.585 nan 8.150 nan 0.000 0.469 235 E N 1.183 121.374 120.200 -0.015 0.000 2.324 235 E HA 0.114 4.464 4.350 -0.001 0.000 0.271 235 E C -0.122 176.475 176.600 -0.005 0.000 1.028 235 E CA -0.242 56.151 56.400 -0.012 0.000 0.890 235 E CB 0.666 30.358 29.700 -0.013 0.000 1.004 235 E HN 0.309 nan 8.360 nan 0.000 0.431 236 K N 5.096 125.495 120.400 -0.002 0.000 2.416 236 K HA 0.106 4.426 4.320 -0.001 0.000 0.283 236 K C -2.279 174.325 176.600 0.007 0.000 1.037 236 K CA -1.466 54.824 56.287 0.006 0.000 0.995 236 K CB 0.316 32.821 32.500 0.008 0.000 0.938 236 K HN 0.141 nan 8.250 nan 0.000 0.475 237 P HA -0.041 nan 4.420 nan 0.000 0.266 237 P C -0.263 177.043 177.300 0.011 0.000 1.195 237 P CA 0.018 63.125 63.100 0.013 0.000 0.768 237 P CB 1.003 32.717 31.700 0.024 0.000 0.838 238 A N 3.176 125.998 122.820 0.004 0.000 1.930 238 A HA -0.087 4.232 4.320 -0.001 0.000 0.217 238 A C 0.922 178.505 177.584 -0.003 0.000 1.175 238 A CA 1.483 53.520 52.037 -0.001 0.000 0.627 238 A CB -0.447 18.550 19.000 -0.005 0.000 0.815 238 A HN 0.564 nan 8.150 nan 0.000 0.443 239 K N -0.661 119.737 120.400 -0.003 0.000 2.525 239 K HA 0.578 4.898 4.320 -0.001 0.000 0.254 239 K C -1.577 175.019 176.600 -0.007 0.000 0.934 239 K CA -0.602 55.675 56.287 -0.017 0.000 0.802 239 K CB 1.186 33.668 32.500 -0.031 0.000 1.295 239 K HN 0.182 nan 8.250 nan 0.000 0.433 240 L N 5.970 127.184 121.223 -0.016 0.000 2.305 240 L HA 0.275 4.615 4.340 -0.001 0.000 0.281 240 L C 1.245 178.098 176.870 -0.028 0.000 1.085 240 L CA -0.571 54.290 54.840 0.035 0.000 0.813 240 L CB 0.928 43.083 42.059 0.160 0.000 1.157 240 L HN 0.727 nan 8.230 nan 0.000 0.436 241 L N 2.500 123.751 121.223 0.046 0.000 2.362 241 L HA -0.224 4.115 4.340 -0.001 0.000 0.219 241 L C 2.178 179.074 176.870 0.043 0.000 1.134 241 L CA 1.096 55.953 54.840 0.029 0.000 0.807 241 L CB -0.461 41.633 42.059 0.057 0.000 0.927 241 L HN 0.751 nan 8.230 nan 0.000 0.447 242 Y N 0.496 120.819 120.300 0.038 0.000 2.314 242 Y HA 0.006 4.556 4.550 -0.001 0.000 0.293 242 Y C 1.249 177.169 175.900 0.034 0.000 1.129 242 Y CA -0.207 57.921 58.100 0.047 0.000 1.201 242 Y CB -0.657 37.839 38.460 0.060 0.000 0.999 242 Y HN 0.147 nan 8.280 nan 0.000 0.541 243 E N 0.000 119.669 120.200 -0.885 0.000 2.725 243 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 243 E CA 0.000 56.002 56.400 -0.664 0.000 0.976 243 E CB 0.000 29.356 29.700 -0.574 0.000 0.812 243 E HN 0.000 nan 8.360 nan 0.000 0.440