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 1f97_1_A DATA FIRST_RESID 27 DATA SEQUENCE KGSVYTAQSD VQVPENESIK LTcTYSGFSS PRVEWKFVQG STTALVCYNS DATA SEQUENCE QITAPYADRV TFSSSGITFS SVTRKDNGEY TcMVSEEGGQ NYGEVSIHLT DATA SEQUENCE VLVPPSKPTI SVPSSVTIGN RAVLTcSEHD GSPPSEYSWF KDGISMLTXX DATA SEQUENCE XXXTRAFMNS SFTIDPKSGD LIFDPVTAFD SGEYYcQAQN GYGTAMRSEA DATA SEQUENCE AHMDAVELNV GG 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 27 K HA 0.000 nan 4.320 nan 0.000 0.191 27 K C 0.000 176.497 176.600 -0.172 0.000 0.988 27 K CA 0.000 56.228 56.287 -0.098 0.000 0.838 27 K CB 0.000 32.458 32.500 -0.070 0.000 1.064 28 G N 1.180 109.858 108.800 -0.205 0.000 2.740 28 G HA2 0.507 4.466 3.960 -0.001 0.000 0.296 28 G HA3 0.507 4.466 3.960 -0.001 0.000 0.296 28 G C -1.201 173.675 174.900 -0.040 0.000 1.439 28 G CA -0.236 44.675 45.100 -0.315 0.000 1.066 28 G HN 0.633 nan 8.290 nan 0.000 0.527 29 S N -0.167 115.598 115.700 0.109 0.000 2.593 29 S HA 0.829 5.299 4.470 -0.001 0.000 0.297 29 S C -0.599 174.158 174.600 0.262 0.000 1.112 29 S CA -0.808 57.510 58.200 0.197 0.000 1.043 29 S CB 2.173 65.505 63.200 0.220 0.000 1.054 29 S HN 0.794 nan 8.310 nan 0.000 0.516 30 V N 3.219 123.233 119.914 0.167 0.000 2.577 30 V HA 0.646 4.766 4.120 -0.001 0.000 0.303 30 V C -1.201 174.934 176.094 0.068 0.000 1.042 30 V CA -0.685 61.629 62.300 0.023 0.000 0.872 30 V CB 0.682 32.457 31.823 -0.081 0.000 0.998 30 V HN 1.009 nan 8.190 nan 0.000 0.423 31 Y N 1.430 121.759 120.300 0.049 0.000 2.677 31 Y HA 0.900 5.450 4.550 -0.001 0.000 0.334 31 Y C -0.445 175.475 175.900 0.033 0.000 1.154 31 Y CA -1.235 56.883 58.100 0.031 0.000 1.070 31 Y CB 1.935 40.414 38.460 0.032 0.000 1.294 31 Y HN 0.480 nan 8.280 nan 0.000 0.475 32 T N -0.491 114.249 114.554 0.309 0.000 2.906 32 T HA 0.637 4.986 4.350 -0.001 0.000 0.295 32 T C 0.443 175.269 174.700 0.209 0.000 1.061 32 T CA -0.113 62.116 62.100 0.215 0.000 1.000 32 T CB 1.508 70.466 68.868 0.151 0.000 1.103 32 T HN 1.166 nan 8.240 nan 0.000 0.486 33 A N 2.390 125.308 122.820 0.162 0.000 1.968 33 A HA 0.240 4.560 4.320 -0.001 0.000 0.217 33 A C 0.927 178.558 177.584 0.078 0.000 1.169 33 A CA 1.071 53.173 52.037 0.108 0.000 0.638 33 A CB -0.232 18.819 19.000 0.085 0.000 0.812 33 A HN 0.601 nan 8.150 nan 0.000 0.446 34 Q N -0.905 118.946 119.800 0.085 0.000 2.269 34 Q HA 0.411 4.751 4.340 -0.001 0.000 0.263 34 Q C 0.132 176.187 176.000 0.093 0.000 0.983 34 Q CA 0.374 56.220 55.803 0.072 0.000 0.777 34 Q CB 1.667 30.437 28.738 0.053 0.000 1.273 34 Q HN 0.231 nan 8.270 nan 0.000 0.440 35 S N 1.595 117.351 115.700 0.092 0.000 2.548 35 S HA 0.154 4.624 4.470 -0.001 0.000 0.215 35 S C 0.126 174.803 174.600 0.127 0.000 0.976 35 S CA 0.302 58.570 58.200 0.114 0.000 0.908 35 S CB 0.204 63.464 63.200 0.099 0.000 0.781 35 S HN 0.553 nan 8.310 nan 0.000 0.519 36 D N 1.344 121.804 120.400 0.101 0.000 2.408 36 D HA 0.408 5.047 4.640 -0.001 0.000 0.261 36 D C -1.186 175.160 176.300 0.077 0.000 1.190 36 D CA -0.407 53.656 54.000 0.106 0.000 0.910 36 D CB 1.349 42.191 40.800 0.070 0.000 1.097 36 D HN 0.020 nan 8.370 nan 0.000 0.522 37 V N 3.894 123.854 119.914 0.078 0.000 2.407 37 V HA 0.406 4.526 4.120 -0.001 0.000 0.278 37 V C 0.073 176.165 176.094 -0.003 0.000 1.037 37 V CA -0.518 61.797 62.300 0.025 0.000 0.900 37 V CB 1.430 33.254 31.823 0.002 0.000 0.983 37 V HN 0.457 nan 8.190 nan 0.000 0.459 38 Q N 3.267 123.049 119.800 -0.030 0.000 2.340 38 Q HA 0.799 5.138 4.340 -0.001 0.000 0.268 38 Q C -1.295 174.645 176.000 -0.100 0.000 1.031 38 Q CA -0.575 55.186 55.803 -0.070 0.000 0.804 38 Q CB 3.056 31.749 28.738 -0.074 0.000 1.286 38 Q HN 0.542 nan 8.270 nan 0.000 0.448 39 V N 3.282 123.114 119.914 -0.137 0.000 2.969 39 V HA 0.463 4.583 4.120 -0.001 0.000 0.304 39 V C -2.726 173.273 176.094 -0.159 0.000 1.192 39 V CA -2.246 59.975 62.300 -0.131 0.000 0.962 39 V CB 2.728 34.483 31.823 -0.113 0.000 1.045 39 V HN 0.552 nan 8.190 nan 0.000 0.428 40 P HA 0.159 nan 4.420 nan 0.000 0.269 40 P C -0.617 176.651 177.300 -0.054 0.000 1.209 40 P CA 0.190 63.235 63.100 -0.091 0.000 0.776 40 P CB 0.423 32.140 31.700 0.030 0.000 0.876 41 E N 2.646 122.829 120.200 -0.028 0.000 2.437 41 E HA -0.099 4.251 4.350 -0.001 0.000 0.263 41 E C 0.335 176.930 176.600 -0.008 0.000 1.030 41 E CA 0.135 56.522 56.400 -0.022 0.000 0.934 41 E CB -0.090 29.612 29.700 0.003 0.000 0.943 41 E HN 0.400 nan 8.360 nan 0.000 0.444 42 N N 1.170 119.861 118.700 -0.016 0.000 2.936 42 N HA -0.184 4.556 4.740 -0.001 0.000 0.236 42 N C -0.942 174.565 175.510 -0.005 0.000 0.930 42 N CA 1.387 54.434 53.050 -0.005 0.000 0.966 42 N CB -0.884 37.606 38.487 0.006 0.000 1.090 42 N HN 0.587 nan 8.380 nan 0.000 0.592 43 E N 0.213 120.403 120.200 -0.017 0.000 2.232 43 E HA 0.474 4.824 4.350 -0.001 0.000 0.265 43 E C -0.250 176.339 176.600 -0.019 0.000 1.001 43 E CA -0.499 55.892 56.400 -0.015 0.000 0.870 43 E CB 1.021 30.711 29.700 -0.016 0.000 1.175 43 E HN 0.022 nan 8.360 nan 0.000 0.407 44 S N 0.877 116.572 115.700 -0.008 0.000 2.601 44 S HA 0.426 4.895 4.470 -0.001 0.000 0.271 44 S C -0.433 174.159 174.600 -0.014 0.000 1.305 44 S CA -0.372 57.830 58.200 0.004 0.000 1.022 44 S CB 0.542 63.744 63.200 0.003 0.000 0.940 44 S HN 0.357 nan 8.310 nan 0.000 0.525 45 I N 1.732 122.303 120.570 0.001 0.000 2.787 45 I HA 0.404 4.573 4.170 -0.001 0.000 0.294 45 I C -1.314 174.805 176.117 0.003 0.000 1.365 45 I CA -0.536 60.747 61.300 -0.029 0.000 1.029 45 I CB 1.949 39.888 38.000 -0.102 0.000 1.313 45 I HN 0.561 nan 8.210 nan 0.000 0.431 46 K N 7.657 128.040 120.400 -0.029 0.000 2.339 46 K HA 0.584 4.903 4.320 -0.001 0.000 0.264 46 K C -1.631 174.939 176.600 -0.050 0.000 0.986 46 K CA -0.583 55.675 56.287 -0.049 0.000 0.866 46 K CB 0.939 33.406 32.500 -0.055 0.000 1.103 46 K HN 0.690 nan 8.250 nan 0.000 0.441 47 L N 5.127 126.295 121.223 -0.092 0.000 2.283 47 L HA 0.183 4.522 4.340 -0.001 0.000 0.287 47 L C 0.602 177.522 176.870 0.084 0.000 1.073 47 L CA -0.612 54.209 54.840 -0.032 0.000 0.822 47 L CB 0.785 42.757 42.059 -0.145 0.000 1.186 47 L HN 0.757 nan 8.230 nan 0.000 0.436 48 T N -0.445 114.188 114.554 0.132 0.000 2.910 48 T HA 0.319 4.668 4.350 -0.001 0.000 0.293 48 T C -0.192 174.645 174.700 0.229 0.000 1.015 48 T CA -0.678 61.509 62.100 0.145 0.000 1.094 48 T CB 1.575 70.492 68.868 0.081 0.000 0.968 48 T HN 0.666 nan 8.240 nan 0.000 0.521 49 c N 3.895 122.598 118.600 0.172 0.000 3.027 49 c HA 0.536 5.105 4.570 -0.001 0.000 0.350 49 c C -0.093 173.973 174.090 -0.041 0.000 1.042 49 c CA -0.333 56.047 56.329 0.086 0.000 1.350 49 c CB -0.475 42.108 42.510 0.122 0.000 1.809 49 c HN 1.108 nan 8.230 nan 0.000 0.513 50 T N 5.158 119.564 114.554 -0.246 0.000 2.929 50 T HA 0.772 5.121 4.350 -0.001 0.000 0.284 50 T C -0.980 173.330 174.700 -0.649 0.000 1.014 50 T CA -0.089 61.695 62.100 -0.527 0.000 1.051 50 T CB 1.197 69.730 68.868 -0.557 0.000 1.028 50 T HN 0.763 nan 8.240 nan 0.000 0.485 51 Y N -1.360 118.676 120.300 -0.439 0.000 2.581 51 Y HA 0.740 5.290 4.550 -0.001 0.000 0.337 51 Y C -0.636 175.275 175.900 0.017 0.000 1.108 51 Y CA -1.414 56.549 58.100 -0.229 0.000 1.033 51 Y CB 1.073 39.406 38.460 -0.213 0.000 1.318 51 Y HN 0.687 nan 8.280 nan 0.000 0.459 52 S N -0.467 115.452 115.700 0.364 0.000 2.546 52 S HA 0.740 5.210 4.470 -0.001 0.000 0.274 52 S C 0.246 174.962 174.600 0.193 0.000 1.121 52 S CA -0.544 57.815 58.200 0.265 0.000 0.887 52 S CB 1.297 64.593 63.200 0.159 0.000 1.094 52 S HN 2.347 nan 8.310 nan 0.000 0.474 53 G N 0.130 108.981 108.800 0.086 0.000 2.176 53 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.232 53 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.232 53 G C -0.340 174.402 174.900 -0.262 0.000 0.986 53 G CA -0.262 44.757 45.100 -0.135 0.000 0.643 53 G HN 0.684 nan 8.290 nan 0.000 0.522 54 F N 0.862 120.867 119.950 0.092 0.000 2.425 54 F HA 0.711 5.238 4.527 -0.000 0.000 0.331 54 F C 1.389 177.233 175.800 0.073 0.000 1.085 54 F CA 0.052 58.090 58.000 0.064 0.000 1.028 54 F CB 2.073 41.095 39.000 0.037 0.000 1.177 54 F HN -0.042 nan 8.300 nan 0.000 0.487 55 S N -0.170 115.664 115.700 0.225 0.000 2.620 55 S HA -0.002 4.467 4.470 -0.001 0.000 0.234 55 S C 0.570 175.251 174.600 0.135 0.000 1.064 55 S CA 0.145 58.431 58.200 0.144 0.000 0.920 55 S CB 0.296 63.547 63.200 0.084 0.000 0.826 55 S HN 0.460 nan 8.310 nan 0.000 0.557 56 S N 3.538 119.310 115.700 0.120 0.000 2.060 56 S HA 0.375 4.845 4.470 -0.001 0.000 0.156 56 S C -2.962 171.669 174.600 0.052 0.000 1.690 56 S CA -1.697 56.550 58.200 0.078 0.000 1.238 56 S CB 0.373 63.604 63.200 0.052 0.000 1.150 56 S HN 0.129 nan 8.310 nan 0.000 0.437 57 P HA 0.241 nan 4.420 nan 0.000 0.275 57 P C -0.862 176.341 177.300 -0.161 0.000 1.227 57 P CA -0.485 62.520 63.100 -0.158 0.000 0.781 57 P CB 0.647 32.080 31.700 -0.445 0.000 0.906 58 R N 2.672 123.053 120.500 -0.199 0.000 2.265 58 R HA 0.440 4.780 4.340 -0.001 0.000 0.328 58 R C -1.072 175.093 176.300 -0.226 0.000 0.969 58 R CA -0.679 55.318 56.100 -0.171 0.000 0.832 58 R CB 0.783 30.995 30.300 -0.147 0.000 1.139 58 R HN 0.275 nan 8.270 nan 0.000 0.457 59 V N 4.570 124.395 119.914 -0.148 0.000 2.427 59 V HA 0.382 4.502 4.120 -0.001 0.000 0.286 59 V C -0.166 175.914 176.094 -0.024 0.000 1.034 59 V CA -0.494 61.750 62.300 -0.092 0.000 0.893 59 V CB 1.589 33.540 31.823 0.213 0.000 0.982 59 V HN 0.820 nan 8.190 nan 0.000 0.452 60 E N 2.796 122.946 120.200 -0.085 0.000 2.343 60 E HA 0.533 4.882 4.350 -0.001 0.000 0.270 60 E C -1.845 174.744 176.600 -0.019 0.000 0.895 60 E CA -0.670 55.740 56.400 0.018 0.000 0.767 60 E CB 2.796 32.478 29.700 -0.031 0.000 1.248 60 E HN 0.600 nan 8.360 nan 0.000 0.440 61 W N 1.965 123.295 121.300 0.050 0.000 2.883 61 W HA 0.339 4.999 4.660 0.000 0.000 0.335 61 W C -0.624 175.947 176.519 0.087 0.000 1.083 61 W CA -0.608 56.785 57.345 0.080 0.000 1.233 61 W CB 1.657 31.169 29.460 0.088 0.000 1.412 61 W HN 0.322 nan 8.180 nan 0.000 0.490 62 K N 1.885 122.485 120.400 0.333 0.000 2.375 62 K HA 0.772 5.092 4.320 -0.001 0.000 0.249 62 K C -1.737 175.007 176.600 0.239 0.000 0.942 62 K CA -0.846 55.583 56.287 0.237 0.000 0.806 62 K CB 2.495 35.077 32.500 0.138 0.000 1.227 62 K HN 0.301 nan 8.250 nan 0.000 0.430 63 F N 2.753 122.686 119.950 -0.029 0.000 2.426 63 F HA 0.452 4.979 4.527 -0.000 0.000 0.348 63 F C -1.481 174.228 175.800 -0.151 0.000 1.124 63 F CA -0.973 56.876 58.000 -0.252 0.000 1.008 63 F CB 1.524 40.391 39.000 -0.222 0.000 1.139 63 F HN 0.284 nan 8.300 nan 0.000 0.452 64 V N 6.646 126.149 119.914 -0.686 0.000 2.409 64 V HA 0.433 4.553 4.120 -0.001 0.000 0.291 64 V C -0.839 174.775 176.094 -0.800 0.000 1.020 64 V CA -0.566 61.381 62.300 -0.588 0.000 0.848 64 V CB 1.489 33.163 31.823 -0.248 0.000 0.990 64 V HN 0.770 nan 8.190 nan 0.000 0.430 65 Q N 3.599 122.974 119.800 -0.710 0.000 2.350 65 Q HA 0.535 4.874 4.340 -0.001 0.000 0.255 65 Q C 0.492 176.358 176.000 -0.224 0.000 0.951 65 Q CA 0.458 55.978 55.803 -0.472 0.000 0.751 65 Q CB 1.643 30.060 28.738 -0.535 0.000 1.296 65 Q HN 1.081 nan 8.270 nan 0.000 0.453 66 G N 2.414 111.138 108.800 -0.126 0.000 2.557 66 G HA2 -0.407 3.553 3.960 -0.001 0.000 0.292 66 G HA3 -0.407 3.553 3.960 -0.001 0.000 0.292 66 G C 0.568 175.424 174.900 -0.074 0.000 1.162 66 G CA 0.704 45.763 45.100 -0.068 0.000 0.964 66 G HN 1.110 nan 8.290 nan 0.000 0.541 67 S N -0.902 114.762 115.700 -0.059 0.000 2.511 67 S HA 0.387 4.856 4.470 -0.001 0.000 0.214 67 S C 0.914 175.481 174.600 -0.056 0.000 0.997 67 S CA 1.281 59.453 58.200 -0.048 0.000 0.908 67 S CB 0.289 63.473 63.200 -0.026 0.000 0.803 67 S HN 1.036 nan 8.310 nan 0.000 0.504 68 T N 3.588 118.097 114.554 -0.075 0.000 2.834 68 T HA 0.363 4.713 4.350 -0.001 0.000 0.298 68 T C -0.498 174.139 174.700 -0.105 0.000 0.966 68 T CA 0.307 62.368 62.100 -0.065 0.000 1.141 68 T CB 0.806 69.645 68.868 -0.048 0.000 0.905 68 T HN 0.247 nan 8.240 nan 0.000 0.535 69 T N 3.178 117.709 114.554 -0.038 0.000 2.833 69 T HA 0.641 4.990 4.350 -0.001 0.000 0.297 69 T C -0.315 174.422 174.700 0.062 0.000 1.015 69 T CA -0.635 61.453 62.100 -0.021 0.000 0.963 69 T CB 1.104 69.967 68.868 -0.008 0.000 0.955 69 T HN 0.719 nan 8.240 nan 0.000 0.449 70 A N 3.687 126.586 122.820 0.131 0.000 2.365 70 A HA 0.838 5.158 4.320 -0.001 0.000 0.318 70 A C -0.598 177.128 177.584 0.238 0.000 1.091 70 A CA -0.786 51.388 52.037 0.228 0.000 0.763 70 A CB 0.988 20.215 19.000 0.378 0.000 1.248 70 A HN 0.823 nan 8.150 nan 0.000 0.442 71 L N 2.990 124.342 121.223 0.214 0.000 2.276 71 L HA 0.272 4.611 4.340 -0.001 0.000 0.286 71 L C 0.694 177.669 176.870 0.175 0.000 1.061 71 L CA -0.460 54.499 54.840 0.199 0.000 0.807 71 L CB 1.488 43.666 42.059 0.198 0.000 1.177 71 L HN 0.619 nan 8.230 nan 0.000 0.429 72 V N 1.615 121.578 119.914 0.081 0.000 2.949 72 V HA -0.009 4.111 4.120 -0.001 0.000 0.245 72 V C 0.454 176.548 176.094 0.001 0.000 1.086 72 V CA 0.540 62.728 62.300 -0.187 0.000 1.097 72 V CB 0.980 32.573 31.823 -0.384 0.000 0.762 72 V HN 0.839 nan 8.190 nan 0.000 0.470 73 C N 0.202 119.599 119.300 0.161 0.000 2.481 73 C HA 0.665 5.125 4.460 -0.001 0.000 0.324 73 C C -1.258 173.857 174.990 0.208 0.000 1.170 73 C CA -1.075 58.051 59.018 0.180 0.000 1.361 73 C CB 0.653 28.585 27.740 0.321 0.000 1.977 73 C HN 0.513 nan 8.230 nan 0.000 0.459 74 Y N 6.036 126.340 120.300 0.006 0.000 2.361 74 Y HA 0.445 4.995 4.550 -0.001 0.000 0.337 74 Y C 0.440 176.301 175.900 -0.064 0.000 0.965 74 Y CA 0.044 58.140 58.100 -0.007 0.000 1.091 74 Y CB 0.791 39.254 38.460 0.006 0.000 1.182 74 Y HN 0.865 nan 8.280 nan 0.000 0.450 75 N N 3.565 121.969 118.700 -0.492 0.000 2.727 75 N HA -0.261 4.478 4.740 -0.001 0.000 0.249 75 N C -0.183 175.170 175.510 -0.261 0.000 1.048 75 N CA 1.608 54.425 53.050 -0.389 0.000 0.714 75 N CB -1.279 36.979 38.487 -0.381 0.000 0.959 75 N HN 0.770 nan 8.380 nan 0.000 0.544 76 S N -2.105 113.410 115.700 -0.310 0.000 3.490 76 S HA -0.286 4.184 4.470 -0.001 0.000 0.301 76 S C -0.145 173.920 174.600 -0.892 0.000 1.233 76 S CA 1.252 59.067 58.200 -0.641 0.000 0.914 76 S CB -1.078 61.842 63.200 -0.466 0.000 1.047 76 S HN 0.849 nan 8.310 nan 0.000 0.602 77 Q N 0.248 119.789 119.800 -0.432 0.000 2.305 77 Q HA 0.538 4.877 4.340 -0.001 0.000 0.271 77 Q C -0.651 175.291 176.000 -0.097 0.000 1.046 77 Q CA -0.967 54.675 55.803 -0.269 0.000 0.798 77 Q CB 0.830 29.504 28.738 -0.107 0.000 1.286 77 Q HN 0.263 nan 8.270 nan 0.000 0.435 78 I N 3.582 124.113 120.570 -0.064 0.000 2.618 78 I HA 0.007 4.177 4.170 -0.001 0.000 0.284 78 I C 1.119 177.260 176.117 0.040 0.000 1.146 78 I CA 0.517 61.816 61.300 -0.002 0.000 1.425 78 I CB 0.159 38.153 38.000 -0.011 0.000 1.383 78 I HN 0.724 nan 8.210 nan 0.000 0.562 79 T N 2.708 117.315 114.554 0.089 0.000 2.813 79 T HA 0.352 4.701 4.350 -0.001 0.000 0.297 79 T C 1.428 176.188 174.700 0.100 0.000 1.036 79 T CA -0.124 62.038 62.100 0.103 0.000 1.044 79 T CB 1.002 69.960 68.868 0.151 0.000 0.993 79 T HN 0.641 nan 8.240 nan 0.000 0.535 80 A N 2.505 125.356 122.820 0.052 0.000 1.884 80 A HA -0.045 4.275 4.320 -0.001 0.000 0.219 80 A C 0.507 178.098 177.584 0.012 0.000 1.197 80 A CA 1.595 53.646 52.037 0.023 0.000 0.637 80 A CB -2.113 16.886 19.000 -0.001 0.000 0.827 80 A HN 0.882 nan 8.150 nan 0.000 0.450 81 P HA -0.104 nan 4.420 nan 0.000 0.228 81 P C 0.226 177.370 177.300 -0.260 0.000 1.151 81 P CA 1.100 64.125 63.100 -0.126 0.000 0.770 81 P CB -0.162 31.446 31.700 -0.153 0.000 0.786 82 Y N -1.142 119.146 120.300 -0.020 0.000 2.453 82 Y HA 0.426 4.975 4.550 -0.001 0.000 0.247 82 Y C 2.520 178.369 175.900 -0.086 0.000 1.124 82 Y CA 0.159 58.225 58.100 -0.057 0.000 1.243 82 Y CB -0.430 37.982 38.460 -0.080 0.000 1.213 82 Y HN -0.108 nan 8.280 nan 0.000 0.523 83 A N 0.600 123.458 122.820 0.064 0.000 2.076 83 A HA -0.199 4.120 4.320 -0.001 0.000 0.220 83 A C 1.889 179.469 177.584 -0.007 0.000 1.160 83 A CA 1.976 54.024 52.037 0.017 0.000 0.653 83 A CB -0.554 18.453 19.000 0.012 0.000 0.801 83 A HN 0.591 nan 8.150 nan 0.000 0.455 84 D N -0.506 119.887 120.400 -0.013 0.000 2.347 84 D HA -0.125 4.514 4.640 -0.001 0.000 0.213 84 D C 1.438 177.727 176.300 -0.019 0.000 0.985 84 D CA 1.064 55.053 54.000 -0.018 0.000 0.879 84 D CB -0.196 40.591 40.800 -0.022 0.000 0.919 84 D HN 0.735 nan 8.370 nan 0.000 0.526 85 R N -0.467 120.019 120.500 -0.024 0.000 2.526 85 R HA 0.288 4.628 4.340 -0.001 0.000 0.346 85 R C -0.567 175.665 176.300 -0.114 0.000 0.926 85 R CA -0.281 55.803 56.100 -0.027 0.000 1.147 85 R CB 0.653 30.971 30.300 0.031 0.000 1.629 85 R HN -0.073 nan 8.270 nan 0.000 0.516 86 V N 1.795 121.601 119.914 -0.180 0.000 2.448 86 V HA 0.427 4.546 4.120 -0.001 0.000 0.295 86 V C -0.422 175.539 176.094 -0.222 0.000 1.025 86 V CA -0.484 61.591 62.300 -0.376 0.000 0.859 86 V CB 1.811 33.287 31.823 -0.579 0.000 0.988 86 V HN 0.143 nan 8.190 nan 0.000 0.431 87 T N 5.391 119.816 114.554 -0.215 0.000 2.823 87 T HA 0.538 4.887 4.350 -0.001 0.000 0.279 87 T C -0.648 173.998 174.700 -0.089 0.000 0.998 87 T CA -0.174 61.864 62.100 -0.103 0.000 0.994 87 T CB 1.162 69.983 68.868 -0.079 0.000 0.960 87 T HN 0.453 nan 8.240 nan 0.000 0.448 88 F N 3.169 123.034 119.950 -0.142 0.000 2.379 88 F HA 0.639 5.166 4.527 -0.001 0.000 0.332 88 F C 0.342 176.107 175.800 -0.059 0.000 1.096 88 F CA -0.160 57.774 58.000 -0.110 0.000 1.105 88 F CB 0.851 39.816 39.000 -0.060 0.000 1.189 88 F HN 0.595 nan 8.300 nan 0.000 0.515 89 S N 1.617 116.641 115.700 -1.127 0.000 2.565 89 S HA 0.270 4.740 4.470 -0.001 0.000 0.269 89 S C 0.120 174.076 174.600 -1.074 0.000 1.153 89 S CA -0.181 57.541 58.200 -0.798 0.000 0.835 89 S CB 0.936 63.923 63.200 -0.356 0.000 1.122 89 S HN 0.903 nan 8.310 nan 0.000 0.462 90 S N 0.952 116.341 115.700 -0.519 0.000 2.469 90 S HA -0.071 4.398 4.470 -0.001 0.000 0.238 90 S C 1.425 175.932 174.600 -0.155 0.000 0.998 90 S CA 1.088 59.157 58.200 -0.218 0.000 0.957 90 S CB -0.852 62.336 63.200 -0.020 0.000 0.764 90 S HN 1.404 nan 8.310 nan 0.000 0.514 91 S N -0.149 115.424 115.700 -0.212 0.000 2.540 91 S HA 0.623 5.093 4.470 -0.001 0.000 0.218 91 S C 0.778 175.344 174.600 -0.058 0.000 0.977 91 S CA -0.058 58.053 58.200 -0.148 0.000 0.918 91 S CB 0.230 63.343 63.200 -0.144 0.000 0.806 91 S HN 1.144 nan 8.310 nan 0.000 0.496 92 G N 1.337 110.090 108.800 -0.078 0.000 2.368 92 G HA2 0.298 4.257 3.960 -0.001 0.000 0.302 92 G HA3 0.298 4.257 3.960 -0.001 0.000 0.302 92 G C -1.428 173.328 174.900 -0.240 0.000 1.329 92 G CA -0.639 44.472 45.100 0.018 0.000 0.935 92 G HN 0.781 nan 8.290 nan 0.000 0.590 93 I N -1.753 118.553 120.570 -0.439 0.000 2.412 93 I HA 0.816 4.985 4.170 -0.001 0.000 0.296 93 I C -0.329 175.550 176.117 -0.397 0.000 0.987 93 I CA -0.766 60.201 61.300 -0.555 0.000 1.180 93 I CB 2.219 39.642 38.000 -0.962 0.000 1.340 93 I HN 0.372 nan 8.210 nan 0.000 0.455 94 T N 5.821 120.181 114.554 -0.323 0.000 2.779 94 T HA 0.503 4.853 4.350 -0.001 0.000 0.280 94 T C -0.609 173.958 174.700 -0.221 0.000 0.987 94 T CA -0.114 61.873 62.100 -0.189 0.000 0.966 94 T CB 0.660 69.453 68.868 -0.125 0.000 0.933 94 T HN 0.300 nan 8.240 nan 0.000 0.442 95 F N 2.457 122.298 119.950 -0.182 0.000 2.411 95 F HA 0.244 4.770 4.527 -0.001 0.000 0.355 95 F C 1.940 177.681 175.800 -0.098 0.000 1.117 95 F CA -0.576 57.339 58.000 -0.141 0.000 1.139 95 F CB 1.325 40.225 39.000 -0.166 0.000 1.120 95 F HN 0.672 nan 8.300 nan 0.000 0.493 96 S N 0.761 116.503 115.700 0.069 0.000 2.447 96 S HA 0.008 4.478 4.470 -0.001 0.000 0.233 96 S C 0.383 175.015 174.600 0.053 0.000 1.006 96 S CA 0.589 58.810 58.200 0.036 0.000 0.957 96 S CB -0.386 62.819 63.200 0.009 0.000 0.773 96 S HN 0.620 nan 8.310 nan 0.000 0.507 97 S N -0.225 115.532 115.700 0.096 0.000 2.556 97 S HA 0.589 5.059 4.470 -0.001 0.000 0.280 97 S C -1.018 173.618 174.600 0.059 0.000 1.141 97 S CA -0.553 57.680 58.200 0.055 0.000 0.883 97 S CB 1.240 64.459 63.200 0.032 0.000 1.103 97 S HN 0.967 nan 8.310 nan 0.000 0.453 98 V N -0.152 119.740 119.914 -0.036 0.000 2.864 98 V HA 0.998 5.117 4.120 -0.001 0.000 0.314 98 V C 0.090 176.136 176.094 -0.079 0.000 1.073 98 V CA -0.251 61.973 62.300 -0.127 0.000 0.956 98 V CB 1.133 32.773 31.823 -0.307 0.000 1.023 98 V HN 1.345 nan 8.190 nan 0.000 0.435 99 T N -0.270 114.241 114.554 -0.072 0.000 2.926 99 T HA 0.484 4.834 4.350 -0.001 0.000 0.289 99 T C 0.942 175.621 174.700 -0.034 0.000 1.054 99 T CA -0.373 61.706 62.100 -0.034 0.000 1.015 99 T CB 1.850 70.714 68.868 -0.007 0.000 1.167 99 T HN 0.972 nan 8.240 nan 0.000 0.526 100 R N 0.655 121.152 120.500 -0.005 0.000 2.249 100 R HA -0.046 4.294 4.340 -0.001 0.000 0.230 100 R C 1.341 177.664 176.300 0.038 0.000 1.121 100 R CA 1.064 57.171 56.100 0.013 0.000 0.997 100 R CB -0.556 29.762 30.300 0.030 0.000 0.867 100 R HN 0.580 nan 8.270 nan 0.000 0.465 101 K N 0.594 121.017 120.400 0.039 0.000 2.439 101 K HA -0.024 4.296 4.320 -0.001 0.000 0.197 101 K C 0.582 177.238 176.600 0.093 0.000 1.041 101 K CA 0.816 57.147 56.287 0.074 0.000 0.970 101 K CB 0.203 32.738 32.500 0.059 0.000 0.773 101 K HN 0.246 nan 8.250 nan 0.000 0.479 102 D N 0.737 121.148 120.400 0.019 0.000 2.349 102 D HA -0.009 4.631 4.640 -0.001 0.000 0.215 102 D C 0.005 176.371 176.300 0.110 0.000 1.016 102 D CA 0.230 54.203 54.000 -0.046 0.000 0.870 102 D CB 0.048 40.714 40.800 -0.225 0.000 0.917 102 D HN 0.072 nan 8.370 nan 0.000 0.524 103 N N 1.180 119.959 118.700 0.132 0.000 2.412 103 N HA 0.271 5.010 4.740 -0.001 0.000 0.254 103 N C 0.867 176.515 175.510 0.230 0.000 1.232 103 N CA 0.839 53.966 53.050 0.128 0.000 0.880 103 N CB 1.162 39.704 38.487 0.091 0.000 1.076 103 N HN 0.188 nan 8.380 nan 0.000 0.458 104 G N 0.643 109.461 108.800 0.030 0.000 2.352 104 G HA2 0.146 4.106 3.960 -0.001 0.000 0.283 104 G HA3 0.146 4.106 3.960 -0.001 0.000 0.283 104 G C -1.790 172.949 174.900 -0.268 0.000 1.308 104 G CA -0.768 44.272 45.100 -0.100 0.000 0.892 104 G HN 0.636 nan 8.290 nan 0.000 0.504 105 E N -0.841 119.246 120.200 -0.189 0.000 2.171 105 E HA 0.694 5.043 4.350 -0.001 0.000 0.271 105 E C -1.723 174.855 176.600 -0.036 0.000 0.916 105 E CA -0.931 55.475 56.400 0.011 0.000 0.774 105 E CB 1.807 31.602 29.700 0.159 0.000 1.128 105 E HN 0.461 nan 8.360 nan 0.000 0.403 106 Y N 1.591 122.048 120.300 0.262 0.000 2.352 106 Y HA 0.343 4.893 4.550 -0.001 0.000 0.339 106 Y C -0.195 175.879 175.900 0.290 0.000 0.992 106 Y CA -0.814 57.515 58.100 0.382 0.000 1.100 106 Y CB 2.495 41.249 38.460 0.491 0.000 1.192 106 Y HN 0.470 nan 8.280 nan 0.000 0.458 107 T N 2.850 117.579 114.554 0.291 0.000 2.772 107 T HA 0.205 4.555 4.350 -0.001 0.000 0.288 107 T C -0.777 173.760 174.700 -0.271 0.000 0.994 107 T CA -0.500 61.618 62.100 0.030 0.000 0.951 107 T CB 0.409 69.290 68.868 0.021 0.000 0.933 107 T HN 0.783 nan 8.240 nan 0.000 0.447 108 c N 6.836 125.036 118.600 -0.666 0.000 2.394 108 c HA 0.632 5.202 4.570 -0.001 0.000 0.362 108 c C 0.054 173.755 174.090 -0.649 0.000 1.268 108 c CA -0.676 54.923 56.329 -1.217 0.000 1.828 108 c CB -1.650 40.001 42.510 -1.431 0.000 2.442 108 c HN 0.865 nan 8.230 nan 0.000 0.549 109 M N 6.954 126.223 119.600 -0.551 0.000 2.072 109 M HA 0.405 4.884 4.480 -0.001 0.000 0.331 109 M C -0.683 175.348 176.300 -0.449 0.000 1.004 109 M CA -0.286 54.776 55.300 -0.397 0.000 0.952 109 M CB 1.455 33.978 32.600 -0.129 0.000 1.511 109 M HN 0.372 nan 8.290 nan 0.000 0.422 110 V N 1.707 121.248 119.914 -0.621 0.000 2.435 110 V HA 0.659 4.779 4.120 -0.001 0.000 0.290 110 V C -0.221 175.521 176.094 -0.587 0.000 1.030 110 V CA -0.470 61.392 62.300 -0.730 0.000 0.881 110 V CB 1.775 32.916 31.823 -1.136 0.000 0.983 110 V HN 0.866 nan 8.190 nan 0.000 0.445 111 S N 2.458 117.940 115.700 -0.364 0.000 2.541 111 S HA 0.552 5.022 4.470 -0.001 0.000 0.280 111 S C -0.893 173.725 174.600 0.030 0.000 1.112 111 S CA -0.619 57.586 58.200 0.009 0.000 0.925 111 S CB 1.824 65.113 63.200 0.148 0.000 1.067 111 S HN 0.871 nan 8.310 nan 0.000 0.479 112 E N 2.228 122.577 120.200 0.249 0.000 2.338 112 E HA 0.187 4.537 4.350 -0.001 0.000 0.272 112 E C -0.239 176.419 176.600 0.096 0.000 1.029 112 E CA -0.135 56.402 56.400 0.227 0.000 0.872 112 E CB 0.717 30.548 29.700 0.218 0.000 1.015 112 E HN 0.636 nan 8.360 nan 0.000 0.417 113 E N 2.757 122.990 120.200 0.056 0.000 2.606 113 E HA 0.108 4.458 4.350 -0.001 0.000 0.248 113 E C 0.406 177.022 176.600 0.026 0.000 1.005 113 E CA 1.212 57.626 56.400 0.022 0.000 0.946 113 E CB -0.323 29.385 29.700 0.013 0.000 0.928 113 E HN 0.814 nan 8.360 nan 0.000 0.494 114 G N 2.745 111.554 108.800 0.016 0.000 2.380 114 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.197 114 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.197 114 G C 0.867 175.776 174.900 0.014 0.000 1.001 114 G CA -0.003 45.104 45.100 0.012 0.000 0.668 114 G HN 1.358 nan 8.290 nan 0.000 0.483 115 G N 0.042 108.861 108.800 0.033 0.000 2.179 115 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.260 115 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.260 115 G C 1.404 176.332 174.900 0.047 0.000 0.977 115 G CA 1.566 46.688 45.100 0.036 0.000 0.641 115 G HN 1.600 nan 8.290 nan 0.000 0.533 116 Q N 0.094 119.922 119.800 0.047 0.000 2.016 116 Q HA -0.029 4.311 4.340 -0.001 0.000 0.200 116 Q C 0.910 176.945 176.000 0.059 0.000 0.978 116 Q CA 1.521 57.346 55.803 0.036 0.000 0.833 116 Q CB -0.331 28.417 28.738 0.018 0.000 0.895 116 Q HN 0.548 nan 8.270 nan 0.000 0.427 117 N N -0.202 118.548 118.700 0.084 0.000 2.421 117 N HA 0.307 5.047 4.740 -0.001 0.000 0.285 117 N C -1.967 173.715 175.510 0.288 0.000 1.027 117 N CA -0.506 52.597 53.050 0.090 0.000 0.918 117 N CB 0.782 39.217 38.487 -0.087 0.000 1.152 117 N HN 0.231 nan 8.380 nan 0.000 0.485 118 Y N 1.148 121.520 120.300 0.120 0.000 2.571 118 Y HA 0.689 5.238 4.550 -0.001 0.000 0.341 118 Y C -0.418 175.565 175.900 0.139 0.000 1.076 118 Y CA -0.492 57.689 58.100 0.135 0.000 1.029 118 Y CB 1.827 40.313 38.460 0.045 0.000 1.308 118 Y HN 0.603 nan 8.280 nan 0.000 0.461 119 G N 2.839 111.167 108.800 -0.785 0.000 2.632 119 G HA2 0.552 4.512 3.960 -0.001 0.000 0.292 119 G HA3 0.552 4.512 3.960 -0.001 0.000 0.292 119 G C -2.235 172.226 174.900 -0.732 0.000 1.465 119 G CA -0.868 43.936 45.100 -0.493 0.000 0.824 119 G HN 0.821 nan 8.290 nan 0.000 0.509 120 E N -1.511 118.470 120.200 -0.366 0.000 2.390 120 E HA 0.679 5.029 4.350 -0.001 0.000 0.280 120 E C -2.145 174.368 176.600 -0.144 0.000 0.992 120 E CA -1.126 55.099 56.400 -0.291 0.000 0.790 120 E CB 2.645 32.224 29.700 -0.202 0.000 1.248 120 E HN 0.963 nan 8.360 nan 0.000 0.447 121 V N 1.110 120.932 119.914 -0.152 0.000 2.851 121 V HA 0.495 4.615 4.120 -0.001 0.000 0.307 121 V C -1.325 174.743 176.094 -0.043 0.000 1.129 121 V CA -0.343 61.919 62.300 -0.063 0.000 0.932 121 V CB 2.355 34.160 31.823 -0.030 0.000 1.024 121 V HN 0.844 nan 8.190 nan 0.000 0.426 122 S N 6.550 122.270 115.700 0.032 0.000 2.578 122 S HA 0.759 5.229 4.470 -0.001 0.000 0.283 122 S C -0.570 174.123 174.600 0.155 0.000 1.195 122 S CA -0.424 57.833 58.200 0.094 0.000 1.050 122 S CB 1.205 64.463 63.200 0.096 0.000 1.012 122 S HN 0.592 nan 8.310 nan 0.000 0.511 123 I N 2.080 122.795 120.570 0.242 0.000 2.512 123 I HA 0.226 4.396 4.170 -0.001 0.000 0.287 123 I C -0.892 175.416 176.117 0.318 0.000 1.069 123 I CA -0.554 60.907 61.300 0.268 0.000 1.056 123 I CB 1.776 39.958 38.000 0.303 0.000 1.229 123 I HN 0.614 nan 8.210 nan 0.000 0.429 124 H N 5.866 125.045 119.070 0.181 0.000 2.604 124 H HA 0.507 5.062 4.556 -0.000 0.000 0.306 124 H C -1.113 174.312 175.328 0.162 0.000 1.075 124 H CA -0.350 55.804 56.048 0.177 0.000 1.357 124 H CB 1.238 31.064 29.762 0.107 0.000 1.426 124 H HN 0.418 nan 8.280 nan 0.000 0.470 125 L N 4.904 126.094 121.223 -0.056 0.000 2.282 125 L HA 0.427 4.766 4.340 -0.001 0.000 0.288 125 L C -0.754 176.087 176.870 -0.050 0.000 1.033 125 L CA -0.011 54.817 54.840 -0.021 0.000 0.807 125 L CB 1.483 43.530 42.059 -0.021 0.000 1.209 125 L HN 0.668 nan 8.230 nan 0.000 0.423 126 T N 4.796 119.349 114.554 -0.002 0.000 2.833 126 T HA 0.420 4.770 4.350 -0.001 0.000 0.297 126 T C -0.620 174.043 174.700 -0.062 0.000 1.015 126 T CA -0.373 61.732 62.100 0.009 0.000 0.963 126 T CB 1.148 70.052 68.868 0.060 0.000 0.955 126 T HN 0.322 nan 8.240 nan 0.000 0.449 127 V N 5.546 125.418 119.914 -0.069 0.000 2.408 127 V HA 0.261 4.381 4.120 -0.001 0.000 0.267 127 V C 0.453 176.477 176.094 -0.117 0.000 1.047 127 V CA -0.664 61.574 62.300 -0.104 0.000 0.937 127 V CB 0.401 32.171 31.823 -0.087 0.000 0.999 127 V HN 0.748 nan 8.190 nan 0.000 0.472 128 L N 6.142 127.236 121.223 -0.215 0.000 2.410 128 L HA 0.395 4.734 4.340 -0.001 0.000 0.273 128 L C -0.386 176.396 176.870 -0.146 0.000 1.144 128 L CA 0.053 54.672 54.840 -0.368 0.000 0.863 128 L CB 0.844 42.337 42.059 -0.943 0.000 1.140 128 L HN 0.379 nan 8.230 nan 0.000 0.463 129 V N 4.941 124.872 119.914 0.028 0.000 2.612 129 V HA 0.352 4.472 4.120 -0.001 0.000 0.301 129 V C -2.143 174.109 176.094 0.263 0.000 1.059 129 V CA -1.442 60.962 62.300 0.173 0.000 0.886 129 V CB 2.143 34.011 31.823 0.075 0.000 1.007 129 V HN 0.599 nan 8.190 nan 0.000 0.426 130 P HA 0.271 nan 4.420 nan 0.000 0.272 130 P C -2.700 174.631 177.300 0.051 0.000 1.230 130 P CA -1.550 61.625 63.100 0.126 0.000 0.788 130 P CB 0.268 31.925 31.700 -0.073 0.000 0.949 131 P HA 0.063 nan 4.420 nan 0.000 0.271 131 P C -0.157 177.135 177.300 -0.013 0.000 1.218 131 P CA 0.233 63.334 63.100 0.001 0.000 0.780 131 P CB 0.486 32.179 31.700 -0.012 0.000 0.901 132 S N 1.042 116.728 115.700 -0.024 0.000 2.693 132 S HA 0.205 4.674 4.470 -0.001 0.000 0.276 132 S C 0.219 174.810 174.600 -0.014 0.000 1.192 132 S CA -0.777 57.402 58.200 -0.036 0.000 0.994 132 S CB 0.486 63.638 63.200 -0.080 0.000 1.012 132 S HN 0.394 nan 8.310 nan 0.000 0.550 133 K N 3.054 123.445 120.400 -0.015 0.000 2.430 133 K HA 0.061 4.381 4.320 -0.001 0.000 0.280 133 K C -2.215 174.393 176.600 0.013 0.000 1.063 133 K CA -1.088 55.197 56.287 -0.002 0.000 1.071 133 K CB 0.068 32.562 32.500 -0.011 0.000 0.899 133 K HN 0.253 nan 8.250 nan 0.000 0.473 134 P HA 0.044 nan 4.420 nan 0.000 0.274 134 P C -0.762 176.551 177.300 0.022 0.000 1.237 134 P CA -0.395 62.733 63.100 0.048 0.000 0.793 134 P CB 1.059 32.809 31.700 0.084 0.000 0.977 135 T N -0.985 113.582 114.554 0.022 0.000 2.945 135 T HA 0.757 5.107 4.350 -0.001 0.000 0.286 135 T C 0.352 175.061 174.700 0.015 0.000 1.025 135 T CA -0.833 61.283 62.100 0.027 0.000 1.039 135 T CB 0.822 69.717 68.868 0.045 0.000 1.068 135 T HN 0.457 nan 8.240 nan 0.000 0.497 136 I N -1.640 118.961 120.570 0.051 0.000 2.785 136 I HA 0.772 4.942 4.170 -0.001 0.000 0.302 136 I C -0.855 175.337 176.117 0.125 0.000 1.069 136 I CA -1.106 60.255 61.300 0.103 0.000 1.045 136 I CB 2.586 40.685 38.000 0.165 0.000 1.236 136 I HN 0.529 nan 8.210 nan 0.000 0.429 137 S N 3.647 119.437 115.700 0.151 0.000 2.667 137 S HA 0.575 5.045 4.470 -0.001 0.000 0.304 137 S C -0.603 174.061 174.600 0.107 0.000 1.135 137 S CA -0.511 57.752 58.200 0.105 0.000 1.125 137 S CB 1.332 64.573 63.200 0.068 0.000 0.996 137 S HN 0.433 nan 8.310 nan 0.000 0.474 138 V N 6.037 126.012 119.914 0.103 0.000 2.376 138 V HA 0.410 4.530 4.120 -0.001 0.000 0.287 138 V C -2.109 174.011 176.094 0.043 0.000 1.015 138 V CA -1.967 60.374 62.300 0.068 0.000 0.834 138 V CB 1.492 33.391 31.823 0.127 0.000 1.001 138 V HN 0.624 nan 8.190 nan 0.000 0.428 139 P HA 0.093 nan 4.420 nan 0.000 0.267 139 P C 1.019 178.325 177.300 0.011 0.000 1.209 139 P CA 0.105 63.210 63.100 0.009 0.000 0.763 139 P CB 1.226 32.921 31.700 -0.009 0.000 0.816 140 S N 1.886 117.606 115.700 0.033 0.000 2.399 140 S HA -0.043 4.427 4.470 -0.001 0.000 0.231 140 S C 0.797 175.419 174.600 0.036 0.000 1.022 140 S CA 0.574 58.806 58.200 0.054 0.000 0.983 140 S CB -0.250 62.990 63.200 0.066 0.000 0.803 140 S HN 0.471 nan 8.310 nan 0.000 0.480 141 S N 0.358 116.067 115.700 0.015 0.000 2.548 141 S HA 0.695 5.165 4.470 -0.001 0.000 0.276 141 S C -0.828 173.765 174.600 -0.013 0.000 1.129 141 S CA -0.505 57.697 58.200 0.004 0.000 0.931 141 S CB 2.068 65.277 63.200 0.015 0.000 1.068 141 S HN 0.749 nan 8.310 nan 0.000 0.480 142 V N 0.073 119.970 119.914 -0.028 0.000 3.007 142 V HA 0.769 4.888 4.120 -0.001 0.000 0.311 142 V C -0.424 175.653 176.094 -0.028 0.000 1.120 142 V CA -0.785 61.496 62.300 -0.031 0.000 0.980 142 V CB 1.677 33.469 31.823 -0.051 0.000 1.033 142 V HN 0.672 nan 8.190 nan 0.000 0.429 143 T N 4.479 119.022 114.554 -0.019 0.000 2.743 143 T HA 0.562 4.911 4.350 -0.001 0.000 0.293 143 T C 0.298 174.988 174.700 -0.016 0.000 0.945 143 T CA -0.044 62.048 62.100 -0.014 0.000 1.030 143 T CB 0.449 69.313 68.868 -0.006 0.000 0.912 143 T HN 0.617 nan 8.240 nan 0.000 0.483 144 I N 2.887 123.447 120.570 -0.018 0.000 2.826 144 I HA 0.164 4.333 4.170 -0.001 0.000 0.295 144 I C 1.581 177.696 176.117 -0.003 0.000 1.213 144 I CA 1.061 62.351 61.300 -0.016 0.000 1.436 144 I CB 0.147 38.139 38.000 -0.013 0.000 1.348 144 I HN 1.007 nan 8.210 nan 0.000 0.570 145 G N 3.916 112.718 108.800 0.004 0.000 2.254 145 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.225 145 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.225 145 G C 0.298 175.207 174.900 0.014 0.000 1.003 145 G CA -0.376 44.731 45.100 0.011 0.000 0.622 145 G HN 0.546 nan 8.290 nan 0.000 0.507 146 N N 0.064 118.770 118.700 0.010 0.000 2.448 146 N HA 0.571 5.311 4.740 -0.001 0.000 0.274 146 N C 0.331 175.856 175.510 0.024 0.000 1.239 146 N CA -0.517 52.540 53.050 0.013 0.000 0.982 146 N CB 0.574 39.064 38.487 0.005 0.000 1.199 146 N HN 0.501 nan 8.380 nan 0.000 0.576 147 R N -0.094 120.419 120.500 0.022 0.000 2.457 147 R HA 0.671 5.011 4.340 -0.001 0.000 0.284 147 R C -1.354 174.963 176.300 0.028 0.000 1.024 147 R CA -0.524 55.595 56.100 0.032 0.000 1.025 147 R CB 0.585 30.895 30.300 0.017 0.000 1.063 147 R HN 0.612 nan 8.270 nan 0.000 0.493 148 A N 3.647 126.497 122.820 0.050 0.000 2.429 148 A HA 0.448 4.767 4.320 -0.001 0.000 0.289 148 A C -1.506 176.078 177.584 0.000 0.000 1.043 148 A CA -0.637 51.421 52.037 0.036 0.000 0.722 148 A CB 1.801 20.835 19.000 0.058 0.000 1.243 148 A HN 0.451 nan 8.150 nan 0.000 0.415 149 V N 4.022 123.905 119.914 -0.052 0.000 2.378 149 V HA 0.404 4.524 4.120 -0.001 0.000 0.288 149 V C -0.270 175.742 176.094 -0.137 0.000 1.016 149 V CA -0.340 61.890 62.300 -0.117 0.000 0.840 149 V CB 1.257 33.034 31.823 -0.078 0.000 0.994 149 V HN 0.760 nan 8.190 nan 0.000 0.431 150 L N 5.108 126.167 121.223 -0.273 0.000 2.289 150 L HA 0.626 4.966 4.340 -0.001 0.000 0.285 150 L C 0.590 177.421 176.870 -0.065 0.000 1.049 150 L CA -0.242 54.445 54.840 -0.255 0.000 0.804 150 L CB 1.747 43.424 42.059 -0.638 0.000 1.195 150 L HN 0.752 nan 8.230 nan 0.000 0.428 151 T N -0.789 113.852 114.554 0.146 0.000 2.925 151 T HA 0.548 4.897 4.350 -0.001 0.000 0.285 151 T C -0.517 174.354 174.700 0.286 0.000 1.021 151 T CA -0.748 61.472 62.100 0.200 0.000 1.042 151 T CB 1.992 70.899 68.868 0.064 0.000 1.037 151 T HN 0.688 nan 8.240 nan 0.000 0.481 152 c N 3.055 121.680 118.600 0.043 0.000 2.607 152 c HA 0.867 5.436 4.570 -0.001 0.000 0.350 152 c C -0.678 173.033 174.090 -0.631 0.000 1.101 152 c CA 0.231 56.384 56.329 -0.293 0.000 1.282 152 c CB 0.078 42.230 42.510 -0.598 0.000 1.825 152 c HN 1.456 nan 8.230 nan 0.000 0.460 153 S N 3.630 119.111 115.700 -0.366 0.000 2.595 153 S HA 0.879 5.349 4.470 -0.001 0.000 0.270 153 S C -1.546 173.100 174.600 0.076 0.000 1.145 153 S CA -0.604 57.454 58.200 -0.236 0.000 0.825 153 S CB 1.717 64.849 63.200 -0.113 0.000 1.107 153 S HN 1.232 nan 8.310 nan 0.000 0.461 154 E N -0.146 120.191 120.200 0.228 0.000 2.392 154 E HA 0.533 4.883 4.350 -0.001 0.000 0.279 154 E C -0.537 176.177 176.600 0.190 0.000 0.964 154 E CA -0.955 55.539 56.400 0.158 0.000 0.777 154 E CB 0.719 30.482 29.700 0.105 0.000 1.249 154 E HN 0.820 nan 8.360 nan 0.000 0.449 155 H N 0.480 119.604 119.070 0.091 0.000 2.785 155 H HA 0.382 4.938 4.556 -0.001 0.000 0.268 155 H C -0.642 174.725 175.328 0.065 0.000 1.153 155 H CA -0.332 55.764 56.048 0.080 0.000 1.111 155 H CB 0.345 30.145 29.762 0.064 0.000 1.633 155 H HN 0.450 nan 8.280 nan 0.000 0.576 156 D N 1.595 121.911 120.400 -0.140 0.000 2.324 156 D HA 0.064 4.704 4.640 -0.001 0.000 0.212 156 D C 1.436 177.740 176.300 0.007 0.000 0.984 156 D CA 0.483 54.440 54.000 -0.071 0.000 0.885 156 D CB 0.194 40.920 40.800 -0.122 0.000 0.996 156 D HN 0.462 nan 8.370 nan 0.000 0.505 157 G N 0.543 109.353 108.800 0.016 0.000 2.391 157 G HA2 0.211 4.171 3.960 -0.001 0.000 0.234 157 G HA3 0.211 4.171 3.960 -0.001 0.000 0.234 157 G C -0.239 174.688 174.900 0.046 0.000 1.284 157 G CA 0.159 45.281 45.100 0.038 0.000 0.873 157 G HN 0.073 nan 8.290 nan 0.000 0.549 158 S N 3.579 119.308 115.700 0.048 0.000 2.750 158 S HA 0.570 5.040 4.470 -0.001 0.000 0.276 158 S C -2.402 172.200 174.600 0.003 0.000 1.165 158 S CA -1.133 57.084 58.200 0.029 0.000 1.047 158 S CB 1.985 65.198 63.200 0.021 0.000 1.056 158 S HN 0.512 nan 8.310 nan 0.000 0.481 159 P HA 0.289 nan 4.420 nan 0.000 0.271 159 P C -2.809 174.503 177.300 0.020 0.000 1.244 159 P CA -1.370 61.743 63.100 0.021 0.000 0.793 159 P CB -0.861 30.848 31.700 0.015 0.000 0.984 160 P HA 0.029 nan 4.420 nan 0.000 0.264 160 P C -0.024 177.245 177.300 -0.051 0.000 1.183 160 P CA 0.827 63.935 63.100 0.013 0.000 0.763 160 P CB 0.063 31.785 31.700 0.035 0.000 0.807 161 S N 1.733 117.365 115.700 -0.114 0.000 2.592 161 S HA 0.179 4.649 4.470 -0.001 0.000 0.271 161 S C 0.168 174.438 174.600 -0.550 0.000 1.326 161 S CA -0.488 57.532 58.200 -0.299 0.000 1.024 161 S CB 0.416 63.400 63.200 -0.359 0.000 0.921 161 S HN 0.408 nan 8.310 nan 0.000 0.527 162 E N 0.079 119.956 120.200 -0.538 0.000 2.235 162 E HA 0.479 4.829 4.350 -0.001 0.000 0.265 162 E C -1.424 174.781 176.600 -0.659 0.000 0.940 162 E CA -0.550 55.566 56.400 -0.473 0.000 0.819 162 E CB 1.255 30.853 29.700 -0.171 0.000 1.206 162 E HN 0.555 nan 8.360 nan 0.000 0.409 163 Y N -0.341 119.956 120.300 -0.004 0.000 2.562 163 Y HA 0.451 5.000 4.550 -0.001 0.000 0.343 163 Y C 0.076 175.941 175.900 -0.058 0.000 1.025 163 Y CA -0.830 57.237 58.100 -0.055 0.000 1.082 163 Y CB 2.110 40.518 38.460 -0.087 0.000 1.264 163 Y HN 0.426 nan 8.280 nan 0.000 0.478 164 S N -0.669 115.037 115.700 0.010 0.000 2.546 164 S HA 0.692 5.161 4.470 -0.001 0.000 0.274 164 S C -1.772 172.651 174.600 -0.295 0.000 1.121 164 S CA -0.993 57.155 58.200 -0.087 0.000 0.887 164 S CB 1.315 64.433 63.200 -0.137 0.000 1.094 164 S HN 0.617 nan 8.310 nan 0.000 0.474 165 W N 0.696 121.787 121.300 -0.348 0.000 2.647 165 W HA 0.800 5.460 4.660 -0.000 0.000 0.353 165 W C -1.142 174.919 176.519 -0.764 0.000 1.080 165 W CA -0.776 56.359 57.345 -0.349 0.000 1.208 165 W CB 1.264 30.639 29.460 -0.141 0.000 1.396 165 W HN 0.612 nan 8.180 nan 0.000 0.573 166 F N 1.342 121.320 119.950 0.047 0.000 2.578 166 F HA 0.425 4.952 4.527 -0.001 0.000 0.311 166 F C -0.245 175.496 175.800 -0.099 0.000 1.094 166 F CA -1.411 56.471 58.000 -0.197 0.000 0.923 166 F CB 2.053 40.607 39.000 -0.743 0.000 1.230 166 F HN 0.016 nan 8.300 nan 0.000 0.450 167 K N 2.189 122.596 120.400 0.012 0.000 2.502 167 K HA 0.280 4.599 4.320 -0.001 0.000 0.254 167 K C -0.957 175.578 176.600 -0.107 0.000 0.947 167 K CA -0.422 55.699 56.287 -0.277 0.000 0.834 167 K CB 0.931 33.247 32.500 -0.307 0.000 1.112 167 K HN 0.726 nan 8.250 nan 0.000 0.427 168 D N 3.602 123.937 120.400 -0.108 0.000 2.751 168 D HA -0.213 4.427 4.640 -0.001 0.000 0.233 168 D C 0.696 177.041 176.300 0.076 0.000 1.149 168 D CA 1.820 55.819 54.000 -0.002 0.000 0.682 168 D CB -1.089 39.691 40.800 -0.032 0.000 1.068 168 D HN 1.118 nan 8.370 nan 0.000 0.429 169 G N -1.285 107.596 108.800 0.134 0.000 2.199 169 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.254 169 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.254 169 G C 0.295 175.308 174.900 0.188 0.000 0.982 169 G CA 0.243 45.442 45.100 0.165 0.000 0.632 169 G HN 0.460 nan 8.290 nan 0.000 0.529 170 I N 1.889 122.562 120.570 0.171 0.000 2.365 170 I HA 0.424 4.594 4.170 -0.001 0.000 0.291 170 I C 0.950 177.160 176.117 0.155 0.000 1.004 170 I CA -0.440 60.957 61.300 0.162 0.000 1.311 170 I CB 1.266 39.346 38.000 0.133 0.000 1.401 170 I HN 0.136 nan 8.210 nan 0.000 0.491 171 S N 6.316 122.097 115.700 0.135 0.000 2.465 171 S HA 0.166 4.635 4.470 -0.001 0.000 0.280 171 S C 1.374 175.855 174.600 -0.199 0.000 1.232 171 S CA -0.451 57.664 58.200 -0.142 0.000 1.066 171 S CB 0.250 63.421 63.200 -0.049 0.000 0.929 171 S HN 0.521 nan 8.310 nan 0.000 0.494 172 M N 4.513 123.944 119.600 -0.283 0.000 2.358 172 M HA 0.023 4.503 4.480 -0.001 0.000 0.264 172 M C -0.105 176.127 176.300 -0.113 0.000 1.064 172 M CA 1.279 56.420 55.300 -0.266 0.000 1.093 172 M CB -0.166 32.262 32.600 -0.288 0.000 1.401 172 M HN 0.484 nan 8.290 nan 0.000 0.440 173 L N -0.440 120.723 121.223 -0.100 0.000 2.436 173 L HA 0.457 4.797 4.340 -0.001 0.000 0.268 173 L C -0.671 176.166 176.870 -0.054 0.000 0.974 173 L CA -0.557 54.261 54.840 -0.038 0.000 0.826 173 L CB 2.320 44.380 42.059 0.002 0.000 1.291 173 L HN -0.097 nan 8.230 nan 0.000 0.406 181 R N 1.242 121.733 120.500 -0.014 0.000 2.539 181 R HA 0.601 4.940 4.340 -0.001 0.000 0.275 181 R C 1.523 177.798 176.300 -0.043 0.000 1.077 181 R CA -0.168 55.934 56.100 0.002 0.000 1.097 181 R CB 0.557 30.861 30.300 0.006 0.000 1.018 181 R HN 0.761 nan 8.270 nan 0.000 0.483 182 A N 3.277 125.979 122.820 -0.197 0.000 2.014 182 A HA 0.004 4.323 4.320 -0.001 0.000 0.218 182 A C 0.075 177.561 177.584 -0.164 0.000 1.163 182 A CA 1.021 52.873 52.037 -0.307 0.000 0.652 182 A CB -0.290 18.351 19.000 -0.599 0.000 0.808 182 A HN 0.611 nan 8.150 nan 0.000 0.449 183 F N -5.989 114.125 119.950 0.273 0.000 2.672 183 F HA 0.563 5.090 4.527 -0.001 0.000 0.311 183 F C -0.106 175.864 175.800 0.283 0.000 1.113 183 F CA -1.524 56.634 58.000 0.263 0.000 0.996 183 F CB 0.439 39.650 39.000 0.351 0.000 1.286 183 F HN -0.195 nan 8.300 nan 0.000 0.441 184 M N 1.225 121.051 119.600 0.377 0.000 2.502 184 M HA 0.090 4.569 4.480 -0.001 0.000 0.243 184 M C 1.318 177.753 176.300 0.225 0.000 1.130 184 M CA 0.495 55.939 55.300 0.240 0.000 1.055 184 M CB -0.911 31.756 32.600 0.111 0.000 1.457 184 M HN 0.917 nan 8.290 nan 0.000 0.488 185 N N 0.862 119.681 118.700 0.198 0.000 2.609 185 N HA -0.062 4.678 4.740 -0.001 0.000 0.190 185 N C -0.216 175.391 175.510 0.161 0.000 1.157 185 N CA 0.093 53.105 53.050 -0.063 0.000 0.918 185 N CB 0.491 38.575 38.487 -0.671 0.000 0.978 185 N HN 0.124 nan 8.380 nan 0.000 0.448 186 S N -1.161 114.836 115.700 0.496 0.000 2.570 186 S HA 0.238 4.708 4.470 -0.001 0.000 0.286 186 S C -0.445 174.446 174.600 0.484 0.000 1.099 186 S CA -0.627 57.942 58.200 0.616 0.000 0.913 186 S CB 1.906 65.676 63.200 0.950 0.000 1.085 186 S HN 0.023 nan 8.310 nan 0.000 0.480 187 S N 3.866 119.808 115.700 0.403 0.000 3.266 187 S HA 0.415 4.885 4.470 -0.001 0.000 0.209 187 S C -0.389 174.382 174.600 0.286 0.000 1.409 187 S CA -0.839 57.504 58.200 0.239 0.000 1.179 187 S CB -1.397 61.903 63.200 0.166 0.000 1.218 187 S HN 0.527 nan 8.310 nan 0.000 0.514 188 F N 0.338 120.378 119.950 0.151 0.000 2.497 188 F HA 0.907 5.433 4.527 -0.001 0.000 0.331 188 F C -0.204 175.524 175.800 -0.121 0.000 1.060 188 F CA -0.666 57.298 58.000 -0.060 0.000 0.989 188 F CB 1.008 39.910 39.000 -0.164 0.000 1.245 188 F HN -0.001 nan 8.300 nan 0.000 0.486 189 T N 2.802 117.318 114.554 -0.063 0.000 2.956 189 T HA 0.608 4.957 4.350 -0.001 0.000 0.312 189 T C -1.031 173.635 174.700 -0.055 0.000 1.151 189 T CA -0.512 61.516 62.100 -0.120 0.000 1.024 189 T CB 1.675 70.475 68.868 -0.113 0.000 1.140 189 T HN 0.622 nan 8.240 nan 0.000 0.473 190 I N 2.067 122.630 120.570 -0.012 0.000 2.499 190 I HA 0.352 4.521 4.170 -0.001 0.000 0.288 190 I C -1.010 175.135 176.117 0.046 0.000 1.048 190 I CA -0.767 60.548 61.300 0.025 0.000 1.062 190 I CB 2.056 40.127 38.000 0.118 0.000 1.238 190 I HN 0.521 nan 8.210 nan 0.000 0.426 191 D N 8.411 128.852 120.400 0.067 0.000 2.427 191 D HA 0.309 4.949 4.640 -0.001 0.000 0.226 191 D C -1.993 174.397 176.300 0.151 0.000 1.076 191 D CA -2.120 51.928 54.000 0.080 0.000 0.849 191 D CB 2.210 43.045 40.800 0.058 0.000 1.052 191 D HN 0.143 nan 8.370 nan 0.000 0.515 192 P HA -0.066 nan 4.420 nan 0.000 0.220 192 P C 0.919 178.339 177.300 0.200 0.000 1.148 192 P CA 1.081 64.279 63.100 0.164 0.000 0.803 192 P CB 0.481 32.230 31.700 0.082 0.000 0.782 193 K N -0.599 119.894 120.400 0.156 0.000 2.116 193 K HA -0.004 4.315 4.320 -0.001 0.000 0.203 193 K C 2.167 178.916 176.600 0.249 0.000 1.052 193 K CA 1.707 58.087 56.287 0.155 0.000 0.952 193 K CB -0.251 32.302 32.500 0.089 0.000 0.729 193 K HN 0.208 nan 8.250 nan 0.000 0.446 194 S N -1.003 114.822 115.700 0.208 0.000 2.470 194 S HA 0.134 4.604 4.470 -0.001 0.000 0.222 194 S C 1.535 176.195 174.600 0.102 0.000 1.024 194 S CA 0.481 58.777 58.200 0.160 0.000 0.931 194 S CB 0.572 63.822 63.200 0.084 0.000 0.791 194 S HN 0.389 nan 8.310 nan 0.000 0.513 195 G N 1.254 110.167 108.800 0.188 0.000 2.175 195 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.244 195 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.244 195 G C -0.592 174.464 174.900 0.260 0.000 0.982 195 G CA 0.009 45.162 45.100 0.089 0.000 0.641 195 G HN 0.531 nan 8.290 nan 0.000 0.527 196 D N 0.243 120.727 120.400 0.139 0.000 2.390 196 D HA 0.422 5.062 4.640 -0.001 0.000 0.249 196 D C 0.264 176.510 176.300 -0.090 0.000 1.144 196 D CA 0.068 54.092 54.000 0.040 0.000 0.880 196 D CB 1.696 42.485 40.800 -0.018 0.000 1.182 196 D HN 0.280 nan 8.370 nan 0.000 0.451 197 L N 4.147 125.128 121.223 -0.404 0.000 2.294 197 L HA 0.428 4.768 4.340 -0.001 0.000 0.283 197 L C -1.044 175.414 176.870 -0.686 0.000 1.015 197 L CA -0.407 53.954 54.840 -0.798 0.000 0.831 197 L CB 0.622 41.666 42.059 -1.691 0.000 1.217 197 L HN 0.266 nan 8.230 nan 0.000 0.420 198 I N 5.390 125.641 120.570 -0.532 0.000 2.354 198 I HA 0.343 4.513 4.170 -0.001 0.000 0.292 198 I C -1.013 174.847 176.117 -0.428 0.000 0.989 198 I CA -0.355 60.713 61.300 -0.387 0.000 1.188 198 I CB 1.118 39.009 38.000 -0.182 0.000 1.342 198 I HN 0.416 nan 8.210 nan 0.000 0.457 199 F N 4.351 124.257 119.950 -0.073 0.000 2.402 199 F HA 0.416 4.943 4.527 -0.001 0.000 0.355 199 F C -0.073 175.718 175.800 -0.015 0.000 1.123 199 F CA -0.685 57.304 58.000 -0.018 0.000 1.021 199 F CB 1.045 40.005 39.000 -0.066 0.000 1.160 199 F HN 0.326 nan 8.300 nan 0.000 0.451 200 D N 5.246 125.751 120.400 0.176 0.000 2.365 200 D HA 0.250 4.889 4.640 -0.001 0.000 0.235 200 D C -2.884 173.469 176.300 0.089 0.000 1.368 200 D CA -1.336 52.723 54.000 0.098 0.000 1.001 200 D CB 2.114 42.941 40.800 0.046 0.000 1.364 200 D HN 0.147 nan 8.370 nan 0.000 0.577 201 P HA 0.356 nan 4.420 nan 0.000 0.281 201 P C -0.158 177.204 177.300 0.103 0.000 1.264 201 P CA -0.690 62.457 63.100 0.078 0.000 0.824 201 P CB 1.304 33.033 31.700 0.049 0.000 1.092 202 V N -1.226 118.725 119.914 0.062 0.000 2.649 202 V HA 0.631 4.751 4.120 -0.001 0.000 0.292 202 V C 0.286 176.362 176.094 -0.030 0.000 1.055 202 V CA -0.146 62.147 62.300 -0.011 0.000 1.023 202 V CB 0.331 32.106 31.823 -0.079 0.000 0.992 202 V HN 0.857 nan 8.190 nan 0.000 0.480 203 T N 1.032 115.552 114.554 -0.057 0.000 2.926 203 T HA 0.756 5.106 4.350 -0.001 0.000 0.289 203 T C 1.086 175.757 174.700 -0.048 0.000 1.054 203 T CA -0.250 61.842 62.100 -0.013 0.000 1.015 203 T CB 1.707 70.609 68.868 0.057 0.000 1.167 203 T HN 1.288 nan 8.240 nan 0.000 0.526 204 A N 0.324 123.139 122.820 -0.007 0.000 2.024 204 A HA 0.042 4.361 4.320 -0.001 0.000 0.220 204 A C 1.787 179.364 177.584 -0.011 0.000 1.164 204 A CA 1.348 53.375 52.037 -0.016 0.000 0.643 204 A CB -1.222 17.784 19.000 0.009 0.000 0.806 204 A HN 0.855 nan 8.150 nan 0.000 0.451 205 F N 1.417 121.285 119.950 -0.137 0.000 2.269 205 F HA -0.128 4.399 4.527 -0.001 0.000 0.301 205 F C 1.216 176.869 175.800 -0.245 0.000 1.082 205 F CA 1.627 59.517 58.000 -0.182 0.000 1.360 205 F CB -0.099 38.792 39.000 -0.182 0.000 1.041 205 F HN 0.262 nan 8.300 nan 0.000 0.512 206 D N -0.187 119.956 120.400 -0.430 0.000 2.363 206 D HA -0.056 4.583 4.640 -0.001 0.000 0.220 206 D C 1.012 177.037 176.300 -0.458 0.000 0.994 206 D CA 0.399 54.008 54.000 -0.652 0.000 0.890 206 D CB -0.219 39.996 40.800 -0.975 0.000 0.906 206 D HN 0.152 nan 8.370 nan 0.000 0.530 207 S N -0.133 115.366 115.700 -0.335 0.000 2.533 207 S HA 0.433 4.902 4.470 -0.001 0.000 0.282 207 S C 0.357 174.801 174.600 -0.260 0.000 1.304 207 S CA 0.182 58.233 58.200 -0.248 0.000 1.063 207 S CB 0.593 63.712 63.200 -0.135 0.000 0.881 207 S HN 0.379 nan 8.310 nan 0.000 0.493 208 G N 3.036 111.640 108.800 -0.328 0.000 2.317 208 G HA2 0.242 4.202 3.960 -0.001 0.000 0.293 208 G HA3 0.242 4.202 3.960 -0.001 0.000 0.293 208 G C -1.766 172.997 174.900 -0.230 0.000 1.287 208 G CA -0.818 44.120 45.100 -0.271 0.000 0.850 208 G HN 0.662 nan 8.290 nan 0.000 0.515 209 E N -0.120 120.006 120.200 -0.124 0.000 2.109 209 E HA 0.595 4.945 4.350 -0.001 0.000 0.278 209 E C -1.279 175.279 176.600 -0.070 0.000 0.954 209 E CA -0.527 55.903 56.400 0.050 0.000 0.779 209 E CB 0.815 30.602 29.700 0.145 0.000 1.093 209 E HN 0.375 nan 8.360 nan 0.000 0.401 210 Y N 3.092 123.524 120.300 0.220 0.000 2.509 210 Y HA 0.447 4.996 4.550 -0.001 0.000 0.341 210 Y C -0.499 175.675 175.900 0.457 0.000 1.038 210 Y CA -0.723 57.572 58.100 0.324 0.000 1.089 210 Y CB 1.448 40.106 38.460 0.329 0.000 1.241 210 Y HN 0.452 nan 8.280 nan 0.000 0.468 211 Y N -0.350 120.270 120.300 0.533 0.000 2.624 211 Y HA 0.712 5.261 4.550 -0.001 0.000 0.334 211 Y C -1.151 174.865 175.900 0.194 0.000 1.155 211 Y CA -2.076 56.189 58.100 0.275 0.000 1.046 211 Y CB 0.632 39.169 38.460 0.127 0.000 1.316 211 Y HN 0.845 nan 8.280 nan 0.000 0.457 212 c N 1.327 119.945 118.600 0.030 0.000 3.108 212 c HA 0.950 5.520 4.570 -0.001 0.000 0.321 212 c C -1.149 172.995 174.090 0.090 0.000 1.357 212 c CA -0.455 55.715 56.329 -0.265 0.000 1.562 212 c CB 1.560 43.367 42.510 -1.172 0.000 2.003 212 c HN 1.263 nan 8.230 nan 0.000 0.460 213 Q N 1.629 121.489 119.800 0.100 0.000 2.389 213 Q HA 0.774 5.113 4.340 -0.001 0.000 0.277 213 Q C -1.287 174.783 176.000 0.118 0.000 1.082 213 Q CA -0.524 55.376 55.803 0.161 0.000 0.810 213 Q CB 2.170 31.066 28.738 0.262 0.000 1.374 213 Q HN 1.420 nan 8.270 nan 0.000 0.422 214 A N 2.523 125.393 122.820 0.084 0.000 2.365 214 A HA 0.701 5.021 4.320 -0.001 0.000 0.318 214 A C -1.210 176.330 177.584 -0.073 0.000 1.091 214 A CA -0.562 51.453 52.037 -0.035 0.000 0.763 214 A CB 1.674 20.702 19.000 0.046 0.000 1.248 214 A HN 0.835 nan 8.150 nan 0.000 0.442 215 Q N 0.839 120.551 119.800 -0.146 0.000 2.435 215 Q HA 0.511 4.850 4.340 -0.001 0.000 0.282 215 Q C -1.462 174.481 176.000 -0.096 0.000 1.020 215 Q CA -0.865 54.889 55.803 -0.082 0.000 0.820 215 Q CB 1.467 30.181 28.738 -0.040 0.000 1.436 215 Q HN 0.621 nan 8.270 nan 0.000 0.395 216 N N 0.119 118.798 118.700 -0.035 0.000 2.387 216 N HA 0.190 4.929 4.740 -0.001 0.000 0.259 216 N C 0.708 176.242 175.510 0.040 0.000 1.369 216 N CA 0.308 53.351 53.050 -0.011 0.000 0.867 216 N CB 0.949 39.438 38.487 0.003 0.000 1.341 216 N HN 1.095 nan 8.380 nan 0.000 0.495 217 G N -0.031 108.791 108.800 0.037 0.000 2.189 217 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.267 217 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.267 217 G C -0.605 174.375 174.900 0.133 0.000 0.975 217 G CA 0.863 45.999 45.100 0.061 0.000 0.644 217 G HN 0.593 nan 8.290 nan 0.000 0.537 218 Y N 0.515 120.804 120.300 -0.018 0.000 2.406 218 Y HA 0.535 5.084 4.550 -0.001 0.000 0.340 218 Y C 0.894 176.785 175.900 -0.015 0.000 0.975 218 Y CA 0.511 58.602 58.100 -0.014 0.000 1.056 218 Y CB 1.451 39.903 38.460 -0.013 0.000 1.210 218 Y HN 1.453 nan 8.280 nan 0.000 0.448 219 G N 2.904 111.324 108.800 -0.633 0.000 2.509 219 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.259 219 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.259 219 G C -0.456 174.311 174.900 -0.220 0.000 1.169 219 G CA -0.049 44.744 45.100 -0.511 0.000 0.953 219 G HN 1.051 nan 8.290 nan 0.000 0.563 220 T N -0.225 114.235 114.554 -0.157 0.000 2.887 220 T HA 0.777 5.127 4.350 -0.001 0.000 0.288 220 T C 0.478 175.143 174.700 -0.058 0.000 1.021 220 T CA 0.981 63.028 62.100 -0.088 0.000 1.000 220 T CB 1.069 69.891 68.868 -0.077 0.000 1.034 220 T HN 2.096 nan 8.240 nan 0.000 0.467 221 A N 5.013 127.814 122.820 -0.032 0.000 2.425 221 A HA 0.647 4.967 4.320 -0.001 0.000 0.242 221 A C 0.094 177.673 177.584 -0.008 0.000 1.077 221 A CA -0.256 51.774 52.037 -0.012 0.000 0.781 221 A CB 0.073 19.081 19.000 0.013 0.000 1.020 221 A HN 0.766 nan 8.150 nan 0.000 0.494 222 M N 1.366 120.968 119.600 0.004 0.000 2.465 222 M HA 0.391 4.870 4.480 -0.001 0.000 0.316 222 M C 0.011 176.329 176.300 0.031 0.000 1.121 222 M CA -0.346 54.957 55.300 0.004 0.000 0.934 222 M CB 1.988 34.587 32.600 -0.002 0.000 1.692 222 M HN 0.929 nan 8.290 nan 0.000 0.444 223 R N 0.480 120.988 120.500 0.013 0.000 2.720 223 R HA 0.816 5.155 4.340 -0.001 0.000 0.272 223 R C -0.017 176.288 176.300 0.008 0.000 0.991 223 R CA -0.686 55.438 56.100 0.041 0.000 1.010 223 R CB 1.067 31.356 30.300 -0.019 0.000 1.141 223 R HN 0.718 nan 8.270 nan 0.000 0.494 224 S N 0.163 115.891 115.700 0.047 0.000 2.738 224 S HA 0.348 4.817 4.470 -0.001 0.000 0.284 224 S C -0.163 174.427 174.600 -0.017 0.000 1.146 224 S CA -0.963 57.249 58.200 0.020 0.000 0.997 224 S CB 1.089 64.308 63.200 0.031 0.000 1.081 224 S HN 0.630 nan 8.310 nan 0.000 0.553 225 E N 0.296 120.497 120.200 0.002 0.000 2.374 225 E HA 0.560 4.909 4.350 -0.001 0.000 0.260 225 E C 0.102 176.743 176.600 0.068 0.000 1.101 225 E CA -0.291 56.102 56.400 -0.013 0.000 0.907 225 E CB 1.219 30.923 29.700 0.008 0.000 1.014 225 E HN 0.806 nan 8.360 nan 0.000 0.427 226 A N 0.630 123.483 122.820 0.055 0.000 2.293 226 A HA 0.689 5.009 4.320 -0.001 0.000 0.302 226 A C -0.597 177.098 177.584 0.184 0.000 1.119 226 A CA 0.073 52.219 52.037 0.181 0.000 0.823 226 A CB 0.801 19.886 19.000 0.143 0.000 1.097 226 A HN 0.506 nan 8.150 nan 0.000 0.491 227 A N 0.916 123.890 122.820 0.257 0.000 2.520 227 A HA 0.611 4.930 4.320 -0.001 0.000 0.298 227 A C -0.882 176.871 177.584 0.281 0.000 1.051 227 A CA -0.496 51.680 52.037 0.232 0.000 0.690 227 A CB 0.887 20.013 19.000 0.210 0.000 1.281 227 A HN 1.015 nan 8.150 nan 0.000 0.402 228 H N 2.925 122.081 119.070 0.144 0.000 2.473 228 H HA 0.642 5.198 4.556 -0.001 0.000 0.327 228 H C -1.060 174.342 175.328 0.123 0.000 1.105 228 H CA -0.257 55.869 56.048 0.131 0.000 1.280 228 H CB 1.253 31.056 29.762 0.069 0.000 1.450 228 H HN 0.752 nan 8.280 nan 0.000 0.492 229 M N 4.983 124.293 119.600 -0.483 0.000 2.243 229 M HA 0.209 4.689 4.480 -0.001 0.000 0.324 229 M C -1.465 174.559 176.300 -0.460 0.000 1.031 229 M CA -0.687 54.435 55.300 -0.297 0.000 0.949 229 M CB 1.171 33.682 32.600 -0.148 0.000 1.615 229 M HN 0.502 nan 8.290 nan 0.000 0.430 230 D N 3.866 124.181 120.400 -0.141 0.000 2.256 230 D HA 0.557 5.196 4.640 -0.001 0.000 0.240 230 D C -1.194 175.076 176.300 -0.049 0.000 1.062 230 D CA 0.096 54.086 54.000 -0.017 0.000 0.832 230 D CB 1.946 42.819 40.800 0.121 0.000 1.135 230 D HN 0.731 nan 8.370 nan 0.000 0.484 231 A N 3.303 126.086 122.820 -0.060 0.000 2.256 231 A HA 0.546 4.865 4.320 -0.001 0.000 0.317 231 A C 0.066 177.632 177.584 -0.029 0.000 1.318 231 A CA -0.616 51.382 52.037 -0.065 0.000 0.894 231 A CB 0.351 19.287 19.000 -0.107 0.000 1.165 231 A HN 0.356 nan 8.150 nan 0.000 0.525 232 V N 0.606 120.509 119.914 -0.018 0.000 3.093 232 V HA 0.528 4.647 4.120 -0.001 0.000 0.320 232 V C 0.757 176.846 176.094 -0.008 0.000 1.093 232 V CA -0.471 61.825 62.300 -0.007 0.000 1.016 232 V CB 1.322 33.146 31.823 0.001 0.000 1.096 232 V HN 0.866 nan 8.190 nan 0.000 0.452 233 E N 0.597 120.795 120.200 -0.004 0.000 2.122 233 E HA 0.193 4.542 4.350 -0.001 0.000 0.190 233 E C 0.299 176.898 176.600 -0.002 0.000 0.977 233 E CA 0.491 56.889 56.400 -0.003 0.000 0.820 233 E CB 0.154 29.853 29.700 -0.001 0.000 0.770 233 E HN 0.561 nan 8.360 nan 0.000 0.462 234 L N 1.289 122.512 121.223 -0.000 0.000 2.400 234 L HA 0.223 4.563 4.340 -0.001 0.000 0.264 234 L C 0.252 177.122 176.870 0.000 0.000 1.061 234 L CA -1.050 53.791 54.840 0.000 0.000 0.799 234 L CB 0.477 42.536 42.059 0.001 0.000 1.240 234 L HN -0.080 nan 8.230 nan 0.000 0.461 235 N N 0.086 118.786 118.700 0.001 0.000 2.356 235 N HA 0.064 4.803 4.740 -0.001 0.000 0.252 235 N C -0.726 174.786 175.510 0.002 0.000 1.241 235 N CA 0.080 53.130 53.050 0.001 0.000 0.861 235 N CB 0.562 39.050 38.487 0.002 0.000 1.075 235 N HN 0.186 nan 8.380 nan 0.000 0.461 236 V N 1.253 121.168 119.914 0.002 0.000 2.539 236 V HA 0.575 4.695 4.120 -0.001 0.000 0.292 236 V C 1.310 177.407 176.094 0.004 0.000 1.045 236 V CA 0.470 62.772 62.300 0.003 0.000 0.945 236 V CB 1.058 32.883 31.823 0.002 0.000 0.993 236 V HN 0.935 nan 8.190 nan 0.000 0.464 237 G N 2.847 111.650 108.800 0.006 0.000 2.176 237 G HA2 0.097 4.057 3.960 -0.001 0.000 0.232 237 G HA3 0.097 4.057 3.960 -0.001 0.000 0.232 237 G C 0.851 175.754 174.900 0.005 0.000 0.986 237 G CA 0.035 45.138 45.100 0.006 0.000 0.643 237 G HN 2.239 nan 8.290 nan 0.000 0.522 238 G N 0.000 108.803 108.800 0.005 0.000 5.446 238 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 238 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 238 G CA 0.000 45.103 45.100 0.004 0.000 0.502 238 G HN 0.000 nan 8.290 nan 0.000 0.925