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 3m2p_1_D DATA FIRST_RESID 0 DATA SEQUENCE SLKIAVTGGT GFLGQYVVES IKNDGNTPII LTRSIGXXXX XDYEYRVSDY DATA SEQUENCE TLEDLINQLN DVDAVVHLAA TRGSQGKISE FHDNEILTQN LYDACYENNI DATA SEQUENCE SNIVYASTIS AYSDETSLPW NEKELPLPDL XYGVSKLACE HIGNIYSRKK DATA SEQUENCE GLCIKNLRFA HLYGFNEKNN YXINRFFRQA FHGEQLTLHA NSVAKREFLY DATA SEQUENCE AKDAAKSVIY ALKQEKVSGT FNIGSGDALT NYEVANTINN AFGNKDNLLV DATA SEQUENCE KNXXXXXXXX SSYXDSSKAK ELLDFSTDYN FATAVEEIHL LXRGLDDVPX DATA SEQUENCE XLWY 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.594 174.600 -0.011 0.000 1.055 0 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 0 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 1 L N 3.612 124.827 121.223 -0.014 0.000 2.349 1 L HA 0.511 4.851 4.340 0.000 0.000 0.275 1 L C -0.102 176.758 176.870 -0.016 0.000 1.115 1 L CA 0.544 55.375 54.840 -0.015 0.000 0.820 1 L CB 1.014 43.062 42.059 -0.018 0.000 1.135 1 L HN 0.278 nan 8.230 nan 0.000 0.445 2 K N 5.373 125.764 120.400 -0.014 0.000 2.262 2 K HA 0.478 4.798 4.320 0.000 0.000 0.282 2 K C -0.890 175.701 176.600 -0.016 0.000 1.066 2 K CA -0.176 56.101 56.287 -0.016 0.000 0.901 2 K CB 0.837 33.331 32.500 -0.011 0.000 1.089 2 K HN 0.465 nan 8.250 nan 0.000 0.476 3 I N 2.588 123.143 120.570 -0.025 0.000 2.389 3 I HA 0.254 4.424 4.170 0.000 0.000 0.288 3 I C -0.082 176.021 176.117 -0.023 0.000 0.999 3 I CA -0.806 60.482 61.300 -0.019 0.000 1.129 3 I CB 1.849 39.834 38.000 -0.025 0.000 1.288 3 I HN 0.549 nan 8.210 nan 0.000 0.444 4 A N 6.722 129.542 122.820 0.001 0.000 2.289 4 A HA 0.615 4.935 4.320 0.000 0.000 0.298 4 A C -0.340 177.264 177.584 0.034 0.000 1.208 4 A CA -0.393 51.651 52.037 0.010 0.000 0.845 4 A CB 0.657 19.675 19.000 0.030 0.000 1.125 4 A HN 0.485 nan 8.150 nan 0.000 0.517 5 V N 3.542 123.468 119.914 0.019 0.000 2.318 5 V HA 0.191 4.311 4.120 0.000 0.000 0.271 5 V C 0.763 176.924 176.094 0.111 0.000 1.030 5 V CA -0.277 62.053 62.300 0.049 0.000 0.844 5 V CB 0.905 32.723 31.823 -0.008 0.000 1.015 5 V HN 0.927 nan 8.190 nan 0.000 0.460 6 T N 4.372 119.035 114.554 0.181 0.000 2.853 6 T HA 0.382 4.732 4.350 0.000 0.000 0.298 6 T C 1.136 175.943 174.700 0.179 0.000 0.978 6 T CA 1.343 63.602 62.100 0.264 0.000 1.152 6 T CB 0.363 69.475 68.868 0.405 0.000 0.914 6 T HN 1.377 nan 8.240 nan 0.000 0.539 7 G N 3.260 112.168 108.800 0.181 0.000 2.176 7 G HA2 -0.242 3.718 3.960 0.000 0.000 0.252 7 G HA3 -0.242 3.718 3.960 0.000 0.000 0.252 7 G C 1.182 176.143 174.900 0.101 0.000 1.024 7 G CA 0.342 45.511 45.100 0.114 0.000 0.755 7 G HN 1.089 nan 8.290 nan 0.000 0.507 8 G N -0.111 108.760 108.800 0.117 0.000 2.485 8 G HA2 -0.033 3.927 3.960 0.000 0.000 0.221 8 G HA3 -0.033 3.927 3.960 0.000 0.000 0.221 8 G C 1.713 176.677 174.900 0.107 0.000 1.115 8 G CA 2.059 47.206 45.100 0.078 0.000 0.751 8 G HN 1.400 nan 8.290 nan 0.000 0.567 9 T N -1.442 113.204 114.554 0.154 0.000 3.100 9 T HA 0.391 4.741 4.350 0.000 0.000 0.253 9 T C 1.503 176.275 174.700 0.121 0.000 1.118 9 T CA 0.341 62.541 62.100 0.165 0.000 1.058 9 T CB 0.477 69.446 68.868 0.168 0.000 0.953 9 T HN 0.299 nan 8.240 nan 0.000 0.515 10 G N 0.494 109.356 108.800 0.104 0.000 2.489 10 G HA2 0.397 4.357 3.960 0.000 0.000 0.271 10 G HA3 0.397 4.357 3.960 0.000 0.000 0.271 10 G C 0.314 175.310 174.900 0.160 0.000 1.427 10 G CA -0.530 44.638 45.100 0.113 0.000 1.057 10 G HN 0.099 nan 8.290 nan 0.000 0.532 11 F N -0.185 119.769 119.950 0.006 0.000 2.009 11 F HA -0.024 4.503 4.527 0.000 0.000 0.293 11 F C 2.354 178.185 175.800 0.052 0.000 1.156 11 F CA 1.516 59.529 58.000 0.021 0.000 1.168 11 F CB -0.683 38.299 39.000 -0.031 0.000 0.981 11 F HN 0.181 nan 8.300 nan 0.000 0.475 12 L N 1.164 122.189 121.223 -0.331 0.000 2.127 12 L HA 0.015 4.355 4.340 0.000 0.000 0.211 12 L C 2.412 179.167 176.870 -0.192 0.000 1.089 12 L CA 2.053 56.624 54.840 -0.448 0.000 0.757 12 L CB -1.674 40.173 42.059 -0.352 0.000 0.899 12 L HN 0.334 nan 8.230 nan 0.000 0.434 13 G N -1.316 107.441 108.800 -0.073 0.000 2.491 13 G HA2 -0.323 3.637 3.960 0.000 0.000 0.218 13 G HA3 -0.323 3.637 3.960 0.000 0.000 0.218 13 G C 1.469 176.351 174.900 -0.029 0.000 1.180 13 G CA 0.821 45.906 45.100 -0.025 0.000 0.774 13 G HN 0.535 nan 8.290 nan 0.000 0.562 14 Q N -0.932 118.870 119.800 0.004 0.000 2.124 14 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 14 Q C 2.318 178.264 176.000 -0.090 0.000 0.977 14 Q CA 1.239 57.036 55.803 -0.010 0.000 0.850 14 Q CB -0.221 28.544 28.738 0.044 0.000 0.901 14 Q HN 0.695 nan 8.270 nan 0.000 0.429 15 Y N -0.614 119.560 120.300 -0.211 0.000 2.242 15 Y HA -0.209 4.341 4.550 0.000 0.000 0.291 15 Y C 2.267 178.048 175.900 -0.198 0.000 1.137 15 Y CA 0.838 58.791 58.100 -0.244 0.000 1.181 15 Y CB 0.081 38.300 38.460 -0.402 0.000 0.989 15 Y HN -0.083 nan 8.280 nan 0.000 0.527 16 V N -1.349 118.537 119.914 -0.046 0.000 2.323 16 V HA -0.245 3.875 4.120 0.000 0.000 0.244 16 V C 2.156 178.187 176.094 -0.105 0.000 1.041 16 V CA 1.442 63.701 62.300 -0.068 0.000 1.025 16 V CB -0.638 31.147 31.823 -0.063 0.000 0.656 16 V HN 0.194 nan 8.190 nan 0.000 0.451 17 V N 0.329 120.149 119.914 -0.156 0.000 2.392 17 V HA -0.295 3.825 4.120 0.000 0.000 0.249 17 V C 2.505 178.425 176.094 -0.291 0.000 1.059 17 V CA 2.445 64.571 62.300 -0.290 0.000 1.051 17 V CB -0.480 31.083 31.823 -0.432 0.000 0.658 17 V HN 0.724 nan 8.190 nan 0.000 0.455 18 E N 0.123 120.216 120.200 -0.179 0.000 2.046 18 E HA -0.141 4.209 4.350 0.000 0.000 0.190 18 E C 2.275 178.838 176.600 -0.062 0.000 0.982 18 E CA 1.633 57.977 56.400 -0.093 0.000 0.800 18 E CB -0.357 29.282 29.700 -0.101 0.000 0.756 18 E HN 0.495 nan 8.360 nan 0.000 0.449 19 S N 0.532 116.198 115.700 -0.058 0.000 2.368 19 S HA -0.214 4.257 4.470 0.000 0.000 0.226 19 S C 1.964 176.550 174.600 -0.024 0.000 1.044 19 S CA 1.565 59.753 58.200 -0.019 0.000 1.062 19 S CB -0.504 62.695 63.200 -0.001 0.000 0.931 19 S HN 0.318 nan 8.310 nan 0.000 0.440 20 I N 1.384 121.921 120.570 -0.055 0.000 2.118 20 I HA -0.289 3.882 4.170 0.000 0.000 0.241 20 I C 2.621 178.708 176.117 -0.050 0.000 1.070 20 I CA 1.546 62.810 61.300 -0.060 0.000 1.327 20 I CB -0.364 37.579 38.000 -0.096 0.000 1.034 20 I HN 0.305 nan 8.210 nan 0.000 0.405 21 K N 0.983 121.347 120.400 -0.060 0.000 2.026 21 K HA -0.212 4.108 4.320 0.000 0.000 0.208 21 K C 1.835 178.443 176.600 0.014 0.000 1.048 21 K CA 1.749 58.034 56.287 -0.002 0.000 0.929 21 K CB -0.098 32.448 32.500 0.077 0.000 0.713 21 K HN 0.241 nan 8.250 nan 0.000 0.439 22 N N 1.376 120.083 118.700 0.011 0.000 2.519 22 N HA -0.148 4.592 4.740 0.000 0.000 0.186 22 N C 0.713 176.231 175.510 0.012 0.000 1.062 22 N CA 1.052 54.111 53.050 0.016 0.000 0.910 22 N CB -0.195 38.303 38.487 0.018 0.000 0.958 22 N HN 0.318 nan 8.380 nan 0.000 0.445 23 D N -0.368 120.034 120.400 0.002 0.000 2.328 23 D HA 0.114 4.754 4.640 0.000 0.000 0.221 23 D C 0.585 176.879 176.300 -0.010 0.000 1.072 23 D CA 0.053 54.050 54.000 -0.005 0.000 0.850 23 D CB -0.323 40.468 40.800 -0.014 0.000 0.922 23 D HN 0.239 nan 8.370 nan 0.000 0.516 24 G N 1.038 109.836 108.800 -0.003 0.000 2.246 24 G HA2 -0.268 3.692 3.960 0.000 0.000 0.273 24 G HA3 -0.268 3.692 3.960 0.000 0.000 0.273 24 G C 0.046 174.941 174.900 -0.008 0.000 1.055 24 G CA 0.012 45.110 45.100 -0.003 0.000 0.851 24 G HN 0.338 nan 8.290 nan 0.000 0.500 25 N N -0.892 117.801 118.700 -0.011 0.000 2.577 25 N HA 0.682 5.422 4.740 0.000 0.000 0.285 25 N C -0.445 175.055 175.510 -0.018 0.000 1.309 25 N CA -0.259 52.780 53.050 -0.018 0.000 0.798 25 N CB 1.484 39.955 38.487 -0.028 0.000 1.463 25 N HN 0.060 nan 8.380 nan 0.000 0.518 26 T N 2.141 116.682 114.554 -0.022 0.000 2.801 26 T HA 0.436 4.786 4.350 0.000 0.000 0.306 26 T C -2.545 172.121 174.700 -0.057 0.000 1.020 26 T CA -1.235 60.851 62.100 -0.023 0.000 0.948 26 T CB 1.420 70.282 68.868 -0.010 0.000 0.962 26 T HN 0.250 nan 8.240 nan 0.000 0.465 27 P HA 0.470 nan 4.420 nan 0.000 0.278 27 P C -0.676 176.530 177.300 -0.156 0.000 1.238 27 P CA -0.530 62.463 63.100 -0.179 0.000 0.794 27 P CB 0.767 32.243 31.700 -0.374 0.000 0.955 28 I N 3.021 123.513 120.570 -0.130 0.000 2.503 28 I HA 0.241 4.411 4.170 0.000 0.000 0.282 28 I C -0.417 175.643 176.117 -0.096 0.000 1.059 28 I CA -0.837 60.400 61.300 -0.105 0.000 1.081 28 I CB 1.290 39.261 38.000 -0.048 0.000 1.210 28 I HN 0.119 nan 8.210 nan 0.000 0.450 29 I N 7.128 127.607 120.570 -0.152 0.000 2.363 29 I HA 0.095 4.265 4.170 0.000 0.000 0.292 29 I C -0.119 176.042 176.117 0.074 0.000 1.075 29 I CA -0.044 61.222 61.300 -0.056 0.000 1.333 29 I CB 0.099 38.032 38.000 -0.111 0.000 1.415 29 I HN 0.267 nan 8.210 nan 0.000 0.502 30 L N 6.185 127.467 121.223 0.099 0.000 2.349 30 L HA 0.582 4.922 4.340 0.000 0.000 0.275 30 L C 0.496 177.492 176.870 0.210 0.000 1.115 30 L CA 0.424 55.334 54.840 0.117 0.000 0.820 30 L CB 0.960 43.093 42.059 0.123 0.000 1.135 30 L HN 0.701 nan 8.230 nan 0.000 0.445 31 T N 2.066 116.720 114.554 0.167 0.000 2.786 31 T HA 0.349 4.699 4.350 0.000 0.000 0.316 31 T C 0.891 175.682 174.700 0.152 0.000 1.503 31 T CA -0.566 61.668 62.100 0.225 0.000 1.019 31 T CB 1.006 69.990 68.868 0.194 0.000 1.415 31 T HN 0.636 nan 8.240 nan 0.000 0.496 32 R N 0.584 121.210 120.500 0.209 0.000 2.119 32 R HA 0.204 4.544 4.340 0.000 0.000 0.222 32 R C 0.436 176.777 176.300 0.068 0.000 1.088 32 R CA 0.985 57.172 56.100 0.146 0.000 0.984 32 R CB 0.054 30.462 30.300 0.180 0.000 0.884 32 R HN 0.728 nan 8.270 nan 0.000 0.447 33 S N -1.015 114.719 115.700 0.057 0.000 2.587 33 S HA 0.551 5.021 4.470 0.000 0.000 0.269 33 S C -1.331 173.261 174.600 -0.015 0.000 1.154 33 S CA -1.028 57.182 58.200 0.017 0.000 0.824 33 S CB 1.910 65.120 63.200 0.017 0.000 1.118 33 S HN -0.010 nan 8.310 nan 0.000 0.462 34 I N 0.096 120.633 120.570 -0.056 0.000 2.842 34 I HA 0.777 4.947 4.170 0.000 0.000 0.297 34 I C -0.046 176.010 176.117 -0.103 0.000 1.380 34 I CA 0.141 61.371 61.300 -0.116 0.000 1.018 34 I CB 1.758 39.594 38.000 -0.274 0.000 1.311 34 I HN 1.212 nan 8.210 nan 0.000 0.439 42 Y N 0.604 120.867 120.300 -0.063 0.000 2.314 42 Y HA 0.457 5.007 4.550 0.000 0.000 0.359 42 Y C 1.171 176.958 175.900 -0.187 0.000 1.360 42 Y CA -0.659 57.335 58.100 -0.177 0.000 1.697 42 Y CB 0.369 38.627 38.460 -0.338 0.000 1.630 42 Y HN 0.151 nan 8.280 nan 0.000 0.583 43 E N 0.043 120.224 120.200 -0.031 0.000 2.151 43 E HA 0.302 4.652 4.350 0.000 0.000 0.275 43 E C -2.024 174.469 176.600 -0.179 0.000 0.936 43 E CA -0.409 55.958 56.400 -0.056 0.000 0.777 43 E CB 0.522 30.217 29.700 -0.008 0.000 1.108 43 E HN 0.499 nan 8.360 nan 0.000 0.401 44 Y N 2.887 123.226 120.300 0.066 0.000 2.341 44 Y HA 0.404 4.954 4.550 -0.000 0.000 0.337 44 Y C 0.097 176.011 175.900 0.024 0.000 1.014 44 Y CA -0.827 57.303 58.100 0.050 0.000 1.111 44 Y CB 1.610 40.102 38.460 0.054 0.000 1.194 44 Y HN 0.335 nan 8.280 nan 0.000 0.462 45 R N 2.699 123.293 120.500 0.156 0.000 2.371 45 R HA 0.436 4.776 4.340 0.000 0.000 0.312 45 R C -1.222 175.103 176.300 0.041 0.000 0.980 45 R CA -0.697 55.446 56.100 0.071 0.000 0.867 45 R CB 1.338 31.650 30.300 0.021 0.000 1.163 45 R HN 0.440 nan 8.270 nan 0.000 0.492 46 V N 2.186 122.118 119.914 0.031 0.000 2.763 46 V HA 0.114 4.234 4.120 0.000 0.000 0.306 46 V C 0.425 176.470 176.094 -0.081 0.000 1.059 46 V CA 0.544 62.838 62.300 -0.011 0.000 1.138 46 V CB 1.326 33.148 31.823 -0.002 0.000 0.940 46 V HN 0.783 nan 8.190 nan 0.000 0.489 47 S N 1.514 117.117 115.700 -0.162 0.000 2.537 47 S HA 0.386 4.856 4.470 0.000 0.000 0.271 47 S C -0.252 174.179 174.600 -0.282 0.000 1.148 47 S CA -0.374 57.662 58.200 -0.275 0.000 0.868 47 S CB 1.887 64.805 63.200 -0.471 0.000 1.115 47 S HN 0.919 nan 8.310 nan 0.000 0.461 48 D N 1.710 122.014 120.400 -0.159 0.000 2.342 48 D HA 0.110 4.750 4.640 0.000 0.000 0.221 48 D C 0.070 176.419 176.300 0.081 0.000 1.101 48 D CA -0.126 53.864 54.000 -0.016 0.000 0.837 48 D CB -0.793 40.015 40.800 0.013 0.000 0.938 48 D HN 0.599 nan 8.370 nan 0.000 0.508 49 Y N 0.079 120.388 120.300 0.015 0.000 3.721 49 Y HA -0.299 4.251 4.550 0.000 0.000 0.218 49 Y C 0.589 176.487 175.900 -0.005 0.000 1.188 49 Y CA 0.813 58.916 58.100 0.005 0.000 1.607 49 Y CB -2.719 35.748 38.460 0.011 0.000 1.496 49 Y HN 0.236 nan 8.280 nan 0.000 0.626 50 T N -3.288 111.314 114.554 0.079 0.000 2.874 50 T HA 0.434 4.784 4.350 0.000 0.000 0.281 50 T C 1.108 175.831 174.700 0.038 0.000 0.994 50 T CA -0.456 61.676 62.100 0.054 0.000 1.015 50 T CB 1.610 70.498 68.868 0.033 0.000 1.028 50 T HN 0.138 nan 8.240 nan 0.000 0.523 51 L N 0.983 122.226 121.223 0.034 0.000 2.017 51 L HA -0.077 4.263 4.340 0.000 0.000 0.208 51 L C 2.590 179.477 176.870 0.028 0.000 1.073 51 L CA 1.905 56.766 54.840 0.035 0.000 0.745 51 L CB -1.128 40.957 42.059 0.042 0.000 0.894 51 L HN 0.869 nan 8.230 nan 0.000 0.432 52 E N -0.949 119.264 120.200 0.022 0.000 2.107 52 E HA -0.259 4.091 4.350 0.000 0.000 0.191 52 E C 1.767 178.368 176.600 0.003 0.000 0.982 52 E CA 1.436 57.845 56.400 0.016 0.000 0.809 52 E CB -0.875 28.834 29.700 0.014 0.000 0.756 52 E HN 0.618 nan 8.360 nan 0.000 0.459 53 D N 0.936 121.332 120.400 -0.007 0.000 2.178 53 D HA -0.068 4.572 4.640 0.000 0.000 0.202 53 D C 2.140 178.415 176.300 -0.041 0.000 0.974 53 D CA 0.727 54.711 54.000 -0.028 0.000 0.841 53 D CB -0.077 40.697 40.800 -0.044 0.000 0.953 53 D HN 0.150 nan 8.370 nan 0.000 0.478 54 L N -0.052 121.152 121.223 -0.032 0.000 2.156 54 L HA -0.034 4.306 4.340 0.000 0.000 0.208 54 L C 2.358 179.225 176.870 -0.004 0.000 1.095 54 L CA 0.453 55.275 54.840 -0.030 0.000 0.770 54 L CB -0.206 41.853 42.059 0.001 0.000 0.914 54 L HN 0.142 nan 8.230 nan 0.000 0.439 55 I N 0.060 120.636 120.570 0.010 0.000 2.361 55 I HA -0.307 3.863 4.170 0.000 0.000 0.251 55 I C 1.706 177.826 176.117 0.005 0.000 1.133 55 I CA 1.622 62.932 61.300 0.017 0.000 1.413 55 I CB -0.326 37.688 38.000 0.024 0.000 1.073 55 I HN 0.383 nan 8.210 nan 0.000 0.424 56 N N -0.323 118.375 118.700 -0.004 0.000 2.368 56 N HA -0.102 4.638 4.740 0.000 0.000 0.176 56 N C 1.656 177.158 175.510 -0.012 0.000 1.021 56 N CA 0.301 53.346 53.050 -0.007 0.000 0.888 56 N CB 0.112 38.593 38.487 -0.009 0.000 0.995 56 N HN 0.201 nan 8.380 nan 0.000 0.437 57 Q N 0.324 120.111 119.800 -0.023 0.000 2.436 57 Q HA 0.081 4.421 4.340 0.000 0.000 0.209 57 Q C 1.011 177.003 176.000 -0.013 0.000 0.965 57 Q CA 0.697 56.484 55.803 -0.028 0.000 0.910 57 Q CB 0.318 29.021 28.738 -0.059 0.000 0.980 57 Q HN 0.467 nan 8.270 nan 0.000 0.491 58 L N 1.238 122.458 121.223 -0.005 0.000 2.959 58 L HA 0.100 4.440 4.340 0.000 0.000 0.259 58 L C 0.748 177.621 176.870 0.005 0.000 1.185 58 L CA -0.002 54.841 54.840 0.006 0.000 0.998 58 L CB 0.164 42.234 42.059 0.018 0.000 1.337 58 L HN 0.164 nan 8.230 nan 0.000 0.555 59 N N -1.071 117.629 118.700 0.000 0.000 2.336 59 N HA -0.098 4.642 4.740 0.000 0.000 0.189 59 N C 0.638 176.145 175.510 -0.004 0.000 1.113 59 N CA 0.355 53.404 53.050 -0.002 0.000 0.858 59 N CB 0.001 38.485 38.487 -0.004 0.000 0.970 59 N HN 0.309 nan 8.380 nan 0.000 0.471 60 D N -0.569 119.829 120.400 -0.003 0.000 2.501 60 D HA 0.107 4.747 4.640 0.000 0.000 0.224 60 D C -0.562 175.736 176.300 -0.004 0.000 1.202 60 D CA -0.432 53.566 54.000 -0.004 0.000 0.829 60 D CB -0.053 40.745 40.800 -0.004 0.000 1.023 60 D HN -0.088 nan 8.370 nan 0.000 0.499 61 V N 1.256 121.169 119.914 -0.001 0.000 2.481 61 V HA 0.148 4.268 4.120 0.000 0.000 0.286 61 V C 0.751 176.846 176.094 0.002 0.000 1.042 61 V CA -0.406 61.895 62.300 0.001 0.000 0.928 61 V CB 2.107 33.935 31.823 0.008 0.000 0.986 61 V HN 0.010 nan 8.190 nan 0.000 0.462 62 D N 2.606 123.006 120.400 -0.000 0.000 2.338 62 D HA 0.314 4.954 4.640 0.000 0.000 0.208 62 D C 0.443 176.746 176.300 0.004 0.000 0.997 62 D CA 0.882 54.882 54.000 -0.001 0.000 0.880 62 D CB 1.220 42.017 40.800 -0.006 0.000 0.980 62 D HN 0.624 nan 8.370 nan 0.000 0.509 63 A N 0.244 123.069 122.820 0.009 0.000 2.606 63 A HA 0.573 4.893 4.320 0.000 0.000 0.293 63 A C -1.400 176.203 177.584 0.031 0.000 1.082 63 A CA -0.512 51.535 52.037 0.018 0.000 0.685 63 A CB 1.925 20.930 19.000 0.010 0.000 1.284 63 A HN -0.101 nan 8.150 nan 0.000 0.408 64 V N 1.047 120.992 119.914 0.053 0.000 2.588 64 V HA 0.544 4.664 4.120 0.000 0.000 0.304 64 V C -0.611 175.548 176.094 0.108 0.000 1.042 64 V CA -0.555 61.794 62.300 0.081 0.000 0.877 64 V CB 1.822 33.707 31.823 0.102 0.000 0.996 64 V HN 0.758 nan 8.190 nan 0.000 0.425 65 V N 3.890 123.873 119.914 0.115 0.000 2.398 65 V HA 0.390 4.511 4.120 0.000 0.000 0.286 65 V C -0.109 176.122 176.094 0.228 0.000 1.026 65 V CA -0.560 61.826 62.300 0.144 0.000 0.868 65 V CB 1.397 33.270 31.823 0.084 0.000 0.982 65 V HN 0.912 nan 8.190 nan 0.000 0.443 66 H N 5.473 124.633 119.070 0.150 0.000 2.690 66 H HA 0.437 4.993 4.556 0.000 0.000 0.280 66 H C -0.030 175.370 175.328 0.120 0.000 1.138 66 H CA -0.550 55.606 56.048 0.180 0.000 1.241 66 H CB 0.982 30.935 29.762 0.318 0.000 1.394 66 H HN 0.627 nan 8.280 nan 0.000 0.489 67 L N 3.247 124.464 121.223 -0.011 0.000 2.575 67 L HA 0.299 4.639 4.340 0.000 0.000 0.228 67 L C 1.203 177.987 176.870 -0.143 0.000 1.075 67 L CA 0.009 54.790 54.840 -0.098 0.000 0.867 67 L CB 0.205 42.255 42.059 -0.015 0.000 1.097 67 L HN 0.520 nan 8.230 nan 0.000 0.485 68 A N 1.479 124.225 122.820 -0.122 0.000 2.496 68 A HA 0.488 4.808 4.320 0.000 0.000 0.278 68 A C 0.384 177.890 177.584 -0.131 0.000 1.137 68 A CA 0.632 52.609 52.037 -0.099 0.000 0.805 68 A CB -0.360 18.573 19.000 -0.112 0.000 1.077 68 A HN 0.334 nan 8.150 nan 0.000 0.513 69 A N 2.581 125.372 122.820 -0.047 0.000 2.539 69 A HA 0.974 5.294 4.320 0.000 0.000 0.272 69 A C -0.033 177.602 177.584 0.085 0.000 1.286 69 A CA -0.481 51.570 52.037 0.023 0.000 0.792 69 A CB 1.101 20.128 19.000 0.045 0.000 1.355 69 A HN 0.780 nan 8.150 nan 0.000 0.472 70 T N -0.201 114.470 114.554 0.196 0.000 2.933 70 T HA 0.415 4.765 4.350 0.000 0.000 0.305 70 T C 0.327 175.292 174.700 0.442 0.000 1.092 70 T CA -0.529 61.679 62.100 0.180 0.000 1.008 70 T CB 1.685 70.551 68.868 -0.003 0.000 1.102 70 T HN 0.559 nan 8.240 nan 0.000 0.469 71 R N 1.240 121.922 120.500 0.304 0.000 2.280 71 R HA 0.429 4.769 4.340 0.000 0.000 0.195 71 R C 1.348 177.883 176.300 0.391 0.000 0.935 71 R CA 0.326 56.652 56.100 0.376 0.000 1.033 71 R CB 0.088 30.441 30.300 0.087 0.000 0.964 71 R HN 0.959 nan 8.270 nan 0.000 0.489 72 G N 0.333 109.168 108.800 0.058 0.000 2.741 72 G HA2 -0.285 3.675 3.960 0.000 0.000 0.222 72 G HA3 -0.285 3.675 3.960 0.000 0.000 0.222 72 G C 0.197 175.101 174.900 0.006 0.000 1.364 72 G CA -0.086 44.923 45.100 -0.153 0.000 0.866 72 G HN 0.348 nan 8.290 nan 0.000 0.555 73 S N -3.264 112.435 115.700 -0.002 0.000 2.474 73 S HA 0.176 4.646 4.470 0.000 0.000 0.223 73 S C 0.707 175.312 174.600 0.009 0.000 0.880 73 S CA 0.912 59.123 58.200 0.018 0.000 1.579 73 S CB 0.246 63.446 63.200 -0.000 0.000 1.264 73 S HN 0.863 nan 8.310 nan 0.000 0.616 74 Q N 1.061 120.866 119.800 0.008 0.000 2.113 74 Q HA 0.362 4.702 4.340 0.000 0.000 0.225 74 Q C 1.025 177.044 176.000 0.033 0.000 0.786 74 Q CA 0.671 56.478 55.803 0.006 0.000 0.989 74 Q CB 1.004 29.730 28.738 -0.020 0.000 1.174 74 Q HN 0.991 nan 8.270 nan 0.000 0.470 75 G N 2.435 111.283 108.800 0.079 0.000 2.323 75 G HA2 -0.275 3.686 3.960 0.000 0.000 0.292 75 G HA3 -0.275 3.686 3.960 0.000 0.000 0.292 75 G C -0.155 174.804 174.900 0.099 0.000 1.040 75 G CA 0.554 45.723 45.100 0.114 0.000 0.942 75 G HN 0.051 nan 8.290 nan 0.000 0.506 76 K N -0.442 120.015 120.400 0.094 0.000 2.413 76 K HA 0.386 4.706 4.320 0.000 0.000 0.257 76 K C 1.014 177.658 176.600 0.072 0.000 0.946 76 K CA -1.094 55.220 56.287 0.045 0.000 0.823 76 K CB 1.675 34.166 32.500 -0.016 0.000 1.109 76 K HN 0.035 nan 8.250 nan 0.000 0.427 77 I N 3.132 123.738 120.570 0.060 0.000 2.423 77 I HA -0.295 3.876 4.170 0.000 0.000 0.254 77 I C 2.057 178.011 176.117 -0.272 0.000 1.151 77 I CA 1.745 63.080 61.300 0.058 0.000 1.421 77 I CB -0.217 37.802 38.000 0.031 0.000 1.079 77 I HN 0.705 nan 8.210 nan 0.000 0.431 78 S N -0.632 114.831 115.700 -0.394 0.000 2.400 78 S HA -0.239 4.231 4.470 0.000 0.000 0.232 78 S C 1.893 176.280 174.600 -0.355 0.000 1.025 78 S CA 1.330 59.174 58.200 -0.594 0.000 0.993 78 S CB -0.810 62.251 63.200 -0.231 0.000 0.808 78 S HN 0.628 nan 8.310 nan 0.000 0.478 79 E N 0.086 120.123 120.200 -0.272 0.000 2.265 79 E HA -0.050 4.300 4.350 0.000 0.000 0.196 79 E C 0.852 177.152 176.600 -0.501 0.000 0.996 79 E CA 1.172 57.331 56.400 -0.402 0.000 0.832 79 E CB -0.185 29.170 29.700 -0.575 0.000 0.756 79 E HN 0.770 nan 8.360 nan 0.000 0.491 80 F N -1.534 118.370 119.950 -0.077 0.000 2.720 80 F HA 0.162 4.689 4.527 0.000 0.000 0.301 80 F C 1.683 177.528 175.800 0.075 0.000 1.103 80 F CA -0.035 57.963 58.000 -0.002 0.000 1.291 80 F CB 0.037 39.035 39.000 -0.003 0.000 1.086 80 F HN 0.057 nan 8.300 nan 0.000 0.592 81 H N -0.305 118.839 119.070 0.123 0.000 2.390 81 H HA -0.227 4.329 4.556 0.000 0.000 0.298 81 H C 1.741 177.088 175.328 0.032 0.000 1.106 81 H CA 1.272 57.359 56.048 0.065 0.000 1.297 81 H CB 0.077 29.863 29.762 0.041 0.000 1.375 81 H HN 0.195 nan 8.280 nan 0.000 0.509 82 D N 0.188 120.675 120.400 0.144 0.000 2.219 82 D HA -0.100 4.540 4.640 0.000 0.000 0.205 82 D C 1.522 177.843 176.300 0.035 0.000 0.970 82 D CA 0.694 54.732 54.000 0.064 0.000 0.851 82 D CB -0.041 40.778 40.800 0.030 0.000 0.943 82 D HN 0.455 nan 8.370 nan 0.000 0.488 83 N N 0.444 119.182 118.700 0.063 0.000 2.080 83 N HA -0.123 4.617 4.740 0.000 0.000 0.189 83 N C 1.601 177.126 175.510 0.024 0.000 1.036 83 N CA 0.905 53.984 53.050 0.048 0.000 0.846 83 N CB 0.104 38.659 38.487 0.114 0.000 1.015 83 N HN 0.209 nan 8.380 nan 0.000 0.423 84 E N 0.318 120.548 120.200 0.049 0.000 2.219 84 E HA -0.200 4.150 4.350 0.000 0.000 0.198 84 E C 1.685 178.249 176.600 -0.060 0.000 0.998 84 E CA 0.811 57.206 56.400 -0.009 0.000 0.818 84 E CB -0.077 29.637 29.700 0.023 0.000 0.741 84 E HN 0.521 nan 8.360 nan 0.000 0.477 85 I N 0.582 121.129 120.570 -0.037 0.000 2.429 85 I HA -0.156 4.014 4.170 0.000 0.000 0.247 85 I C 2.481 178.552 176.117 -0.077 0.000 1.099 85 I CA 0.226 61.495 61.300 -0.052 0.000 1.422 85 I CB -0.060 37.930 38.000 -0.018 0.000 1.112 85 I HN 0.093 nan 8.210 nan 0.000 0.430 86 L N 0.537 121.721 121.223 -0.065 0.000 2.043 86 L HA -0.277 4.063 4.340 0.000 0.000 0.212 86 L C 2.518 179.269 176.870 -0.197 0.000 1.075 86 L CA 1.774 56.561 54.840 -0.088 0.000 0.752 86 L CB -0.349 41.624 42.059 -0.143 0.000 0.891 86 L HN 0.257 nan 8.230 nan 0.000 0.432 87 T N -0.798 113.614 114.554 -0.237 0.000 2.643 87 T HA -0.310 4.040 4.350 0.000 0.000 0.264 87 T C 1.713 175.929 174.700 -0.807 0.000 1.045 87 T CA 1.922 63.702 62.100 -0.534 0.000 1.155 87 T CB -0.199 68.457 68.868 -0.353 0.000 0.863 87 T HN 0.469 nan 8.240 nan 0.000 0.420 88 Q N 0.749 120.263 119.800 -0.477 0.000 2.135 88 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 88 Q C 2.104 177.946 176.000 -0.264 0.000 0.981 88 Q CA 1.638 57.211 55.803 -0.383 0.000 0.856 88 Q CB -0.212 28.434 28.738 -0.152 0.000 0.902 88 Q HN 0.614 nan 8.270 nan 0.000 0.425 89 N N -0.118 118.475 118.700 -0.180 0.000 2.043 89 N HA -0.205 4.536 4.740 0.000 0.000 0.193 89 N C 1.834 177.290 175.510 -0.091 0.000 1.037 89 N CA 1.197 54.202 53.050 -0.076 0.000 0.851 89 N CB -0.167 38.310 38.487 -0.017 0.000 1.027 89 N HN 0.205 nan 8.380 nan 0.000 0.422 90 L N 0.298 121.398 121.223 -0.206 0.000 2.083 90 L HA -0.175 4.165 4.340 0.000 0.000 0.209 90 L C 1.625 178.464 176.870 -0.051 0.000 1.083 90 L CA 1.487 56.223 54.840 -0.173 0.000 0.752 90 L CB -0.423 41.414 42.059 -0.370 0.000 0.899 90 L HN 0.192 nan 8.230 nan 0.000 0.433 91 Y N -0.290 119.859 120.300 -0.251 0.000 2.220 91 Y HA -0.146 4.404 4.550 0.000 0.000 0.291 91 Y C 2.526 178.419 175.900 -0.011 0.000 1.129 91 Y CA 0.720 58.655 58.100 -0.275 0.000 1.161 91 Y CB -1.177 36.822 38.460 -0.767 0.000 0.997 91 Y HN 0.245 nan 8.280 nan 0.000 0.522 92 D N -0.061 120.462 120.400 0.205 0.000 2.158 92 D HA -0.188 4.452 4.640 0.000 0.000 0.197 92 D C 2.255 178.704 176.300 0.249 0.000 0.995 92 D CA 1.522 55.709 54.000 0.311 0.000 0.846 92 D CB -0.357 40.569 40.800 0.210 0.000 0.941 92 D HN 0.309 nan 8.370 nan 0.000 0.456 93 A N 0.416 123.327 122.820 0.153 0.000 1.855 93 A HA -0.186 4.134 4.320 0.000 0.000 0.215 93 A C 2.634 180.293 177.584 0.126 0.000 1.191 93 A CA 1.406 53.512 52.037 0.114 0.000 0.613 93 A CB -1.071 17.969 19.000 0.066 0.000 0.829 93 A HN 0.349 nan 8.150 nan 0.000 0.442 94 C N -2.203 117.184 119.300 0.145 0.000 2.367 94 C HA -0.208 4.252 4.460 0.000 0.000 0.276 94 C C 2.432 177.516 174.990 0.157 0.000 1.195 94 C CA 1.349 60.449 59.018 0.137 0.000 1.756 94 C CB -1.629 26.202 27.740 0.151 0.000 2.046 94 C HN 0.703 nan 8.230 nan 0.000 0.453 95 Y N 1.963 122.326 120.300 0.105 0.000 2.040 95 Y HA -0.268 4.283 4.550 0.000 0.000 0.275 95 Y C 2.491 178.424 175.900 0.056 0.000 1.171 95 Y CA 2.293 60.447 58.100 0.090 0.000 1.123 95 Y CB -0.603 37.934 38.460 0.129 0.000 0.963 95 Y HN 0.345 nan 8.280 nan 0.000 0.493 96 E N 0.148 120.404 120.200 0.092 0.000 2.114 96 E HA -0.253 4.098 4.350 0.000 0.000 0.199 96 E C 1.629 178.190 176.600 -0.065 0.000 1.008 96 E CA 1.686 58.080 56.400 -0.010 0.000 0.810 96 E CB -0.595 29.141 29.700 0.061 0.000 0.739 96 E HN 0.615 nan 8.360 nan 0.000 0.456 97 N N 0.339 119.023 118.700 -0.026 0.000 2.336 97 N HA -0.044 4.696 4.740 0.000 0.000 0.189 97 N C -0.047 175.433 175.510 -0.051 0.000 1.113 97 N CA 0.185 53.218 53.050 -0.029 0.000 0.858 97 N CB 0.078 38.565 38.487 0.000 0.000 0.970 97 N HN 0.194 nan 8.380 nan 0.000 0.471 98 N N 0.205 118.851 118.700 -0.091 0.000 2.776 98 N HA -0.148 4.592 4.740 0.000 0.000 0.249 98 N C -1.058 174.433 175.510 -0.033 0.000 1.111 98 N CA 0.200 53.193 53.050 -0.095 0.000 0.711 98 N CB -1.086 37.343 38.487 -0.096 0.000 1.065 98 N HN 0.252 nan 8.380 nan 0.000 0.556 99 I N 0.290 120.860 120.570 -0.000 0.000 2.395 99 I HA 0.160 4.331 4.170 0.000 0.000 0.289 99 I C 1.340 177.479 176.117 0.035 0.000 1.023 99 I CA 0.253 61.565 61.300 0.020 0.000 1.350 99 I CB 1.418 39.438 38.000 0.034 0.000 1.409 99 I HN 0.319 nan 8.210 nan 0.000 0.507 100 S N 2.770 118.484 115.700 0.024 0.000 2.651 100 S HA 0.022 4.492 4.470 0.000 0.000 0.259 100 S C 0.560 175.165 174.600 0.008 0.000 1.073 100 S CA -0.450 57.764 58.200 0.024 0.000 1.090 100 S CB -0.119 63.099 63.200 0.029 0.000 1.042 100 S HN 0.719 nan 8.310 nan 0.000 0.581 101 N N 1.500 120.207 118.700 0.011 0.000 2.508 101 N HA 0.373 5.113 4.740 0.000 0.000 0.253 101 N C -1.241 174.281 175.510 0.019 0.000 1.145 101 N CA -0.108 52.949 53.050 0.011 0.000 0.973 101 N CB 0.127 38.618 38.487 0.007 0.000 1.305 101 N HN 0.414 nan 8.380 nan 0.000 0.506 102 I N 2.550 123.129 120.570 0.015 0.000 2.569 102 I HA 0.320 4.490 4.170 0.000 0.000 0.296 102 I C -0.524 175.635 176.117 0.069 0.000 1.028 102 I CA -0.986 60.338 61.300 0.040 0.000 1.082 102 I CB 2.280 40.268 38.000 -0.019 0.000 1.264 102 I HN 0.037 nan 8.210 nan 0.000 0.429 103 V N 5.692 125.680 119.914 0.123 0.000 2.487 103 V HA 0.325 4.445 4.120 0.000 0.000 0.298 103 V C -1.202 175.037 176.094 0.242 0.000 1.028 103 V CA -0.700 61.681 62.300 0.135 0.000 0.860 103 V CB 1.755 33.628 31.823 0.083 0.000 0.991 103 V HN 0.482 nan 8.190 nan 0.000 0.427 104 Y N 4.135 124.487 120.300 0.087 0.000 2.341 104 Y HA 0.714 5.264 4.550 0.000 0.000 0.337 104 Y C 0.287 176.178 175.900 -0.015 0.000 1.014 104 Y CA -1.182 56.982 58.100 0.106 0.000 1.111 104 Y CB 1.633 40.179 38.460 0.145 0.000 1.194 104 Y HN 0.680 nan 8.280 nan 0.000 0.462 105 A N 5.156 127.547 122.820 -0.716 0.000 2.527 105 A HA 0.471 4.791 4.320 0.000 0.000 0.313 105 A C 0.236 177.265 177.584 -0.925 0.000 1.410 105 A CA 0.001 51.701 52.037 -0.563 0.000 1.060 105 A CB -0.265 18.700 19.000 -0.057 0.000 1.137 105 A HN 0.765 nan 8.150 nan 0.000 0.542 106 S N 1.096 116.380 115.700 -0.692 0.000 2.414 106 S HA 0.752 5.223 4.470 0.000 0.000 0.267 106 S C 0.515 174.987 174.600 -0.212 0.000 1.165 106 S CA 0.382 58.337 58.200 -0.408 0.000 1.028 106 S CB 0.919 63.980 63.200 -0.233 0.000 1.154 106 S HN 1.018 nan 8.310 nan 0.000 0.472 107 T N -0.416 114.046 114.554 -0.153 0.000 2.840 107 T HA 0.373 4.723 4.350 0.000 0.000 0.317 107 T C 0.628 175.289 174.700 -0.065 0.000 1.401 107 T CA -0.526 61.561 62.100 -0.023 0.000 1.028 107 T CB 0.837 69.772 68.868 0.112 0.000 1.317 107 T HN 0.494 nan 8.240 nan 0.000 0.495 108 I N 2.055 122.628 120.570 0.005 0.000 2.493 108 I HA -0.049 4.122 4.170 0.000 0.000 0.254 108 I C 1.967 178.103 176.117 0.031 0.000 1.160 108 I CA 1.310 62.669 61.300 0.097 0.000 1.445 108 I CB 0.012 38.053 38.000 0.068 0.000 1.086 108 I HN 0.646 nan 8.210 nan 0.000 0.433 109 S N 1.350 117.056 115.700 0.010 0.000 2.462 109 S HA -0.165 4.305 4.470 0.000 0.000 0.243 109 S C 2.077 176.592 174.600 -0.142 0.000 1.003 109 S CA 0.956 59.176 58.200 0.033 0.000 0.970 109 S CB -0.437 62.890 63.200 0.211 0.000 0.762 109 S HN 0.673 nan 8.310 nan 0.000 0.510 110 A N -0.006 122.617 122.820 -0.329 0.000 2.139 110 A HA -0.025 4.295 4.320 0.000 0.000 0.221 110 A C 0.351 177.524 177.584 -0.685 0.000 1.159 110 A CA 1.070 52.771 52.037 -0.561 0.000 0.662 110 A CB -0.374 18.149 19.000 -0.796 0.000 0.796 110 A HN 0.504 nan 8.150 nan 0.000 0.463 111 Y N -2.084 117.952 120.300 -0.439 0.000 2.549 111 Y HA 0.508 5.058 4.550 0.000 0.000 0.339 111 Y C 1.170 176.574 175.900 -0.825 0.000 1.053 111 Y CA -0.450 57.112 58.100 -0.897 0.000 1.105 111 Y CB 1.908 39.324 38.460 -1.739 0.000 1.258 111 Y HN 0.099 nan 8.280 nan 0.000 0.478 112 S N -1.633 113.714 115.700 -0.587 0.000 2.597 112 S HA 0.038 4.508 4.470 0.000 0.000 0.275 112 S C -0.309 174.362 174.600 0.117 0.000 1.040 112 S CA -0.190 57.919 58.200 -0.152 0.000 1.187 112 S CB -0.250 62.919 63.200 -0.051 0.000 0.988 112 S HN 0.592 nan 8.310 nan 0.000 0.490 113 D N 2.888 123.310 120.400 0.037 0.000 2.479 113 D HA 0.066 4.706 4.640 0.000 0.000 0.257 113 D C 0.729 177.296 176.300 0.445 0.000 1.230 113 D CA 0.560 54.680 54.000 0.200 0.000 0.912 113 D CB 0.654 41.532 40.800 0.130 0.000 1.130 113 D HN 0.523 nan 8.370 nan 0.000 0.515 114 E N 1.643 122.003 120.200 0.268 0.000 2.427 114 E HA -0.067 4.283 4.350 0.000 0.000 0.196 114 E C 1.192 177.836 176.600 0.073 0.000 1.028 114 E CA 0.378 56.872 56.400 0.157 0.000 0.864 114 E CB 0.318 30.072 29.700 0.090 0.000 0.813 114 E HN 0.416 nan 8.360 nan 0.000 0.514 115 T N -0.392 114.227 114.554 0.108 0.000 3.118 115 T HA -0.008 4.342 4.350 0.000 0.000 0.260 115 T C 1.602 176.344 174.700 0.070 0.000 1.139 115 T CA 0.631 62.772 62.100 0.070 0.000 1.085 115 T CB 0.066 68.975 68.868 0.068 0.000 0.934 115 T HN -0.060 nan 8.240 nan 0.000 0.518 116 S N -0.064 115.712 115.700 0.127 0.000 2.603 116 S HA 0.401 4.871 4.470 0.000 0.000 0.232 116 S C 0.377 174.943 174.600 -0.057 0.000 1.016 116 S CA -0.378 57.917 58.200 0.159 0.000 0.976 116 S CB 0.120 63.550 63.200 0.382 0.000 0.921 116 S HN 0.323 nan 8.310 nan 0.000 0.516 117 L N 3.297 124.298 121.223 -0.371 0.000 2.456 117 L HA 0.285 4.625 4.340 0.000 0.000 0.272 117 L C -2.068 174.664 176.870 -0.229 0.000 1.189 117 L CA -1.433 52.976 54.840 -0.719 0.000 0.846 117 L CB -0.200 41.252 42.059 -1.012 0.000 1.111 117 L HN 0.098 nan 8.230 nan 0.000 0.475 118 P HA 0.117 nan 4.420 nan 0.000 0.281 118 P C -1.317 175.834 177.300 -0.247 0.000 1.249 118 P CA -0.557 62.414 63.100 -0.215 0.000 0.810 118 P CB 0.483 32.248 31.700 0.108 0.000 1.008 119 W N 2.522 123.676 121.300 -0.244 0.000 2.335 119 W HA 0.172 4.832 4.660 0.000 0.000 0.306 119 W C 0.517 176.833 176.519 -0.338 0.000 1.216 119 W CA -0.182 56.902 57.345 -0.436 0.000 1.237 119 W CB -0.170 28.703 29.460 -0.978 0.000 1.243 119 W HN 0.446 nan 8.180 nan 0.000 0.493 120 N N 0.529 119.235 118.700 0.010 0.000 2.478 120 N HA 0.144 4.884 4.740 0.000 0.000 0.275 120 N C 0.303 175.846 175.510 0.056 0.000 1.221 120 N CA -0.469 52.601 53.050 0.033 0.000 0.979 120 N CB 0.680 39.198 38.487 0.052 0.000 1.202 120 N HN 0.183 nan 8.380 nan 0.000 0.564 121 E N -0.785 119.471 120.200 0.095 0.000 2.472 121 E HA -0.024 4.326 4.350 0.000 0.000 0.200 121 E C 0.647 177.298 176.600 0.086 0.000 1.046 121 E CA 0.666 57.137 56.400 0.118 0.000 0.871 121 E CB 0.011 29.728 29.700 0.029 0.000 0.806 121 E HN 0.396 nan 8.360 nan 0.000 0.533 122 K N 0.645 121.086 120.400 0.069 0.000 2.305 122 K HA 0.005 4.325 4.320 0.000 0.000 0.199 122 K C 0.400 177.040 176.600 0.067 0.000 1.047 122 K CA 0.191 56.510 56.287 0.054 0.000 0.976 122 K CB -0.085 32.440 32.500 0.042 0.000 0.765 122 K HN 0.126 nan 8.250 nan 0.000 0.474 123 E N 1.639 121.892 120.200 0.088 0.000 2.558 123 E HA -0.090 4.260 4.350 0.000 0.000 0.255 123 E C -0.464 176.192 176.600 0.093 0.000 0.968 123 E CA 0.097 56.549 56.400 0.086 0.000 0.939 123 E CB 0.102 29.828 29.700 0.044 0.000 0.921 123 E HN 0.041 nan 8.360 nan 0.000 0.477 124 L N 6.747 127.997 121.223 0.045 0.000 2.578 124 L HA 0.088 4.428 4.340 0.000 0.000 0.279 124 L C -1.791 175.076 176.870 -0.005 0.000 1.227 124 L CA -1.336 53.514 54.840 0.017 0.000 0.900 124 L CB 0.055 42.116 42.059 0.002 0.000 1.144 124 L HN 0.611 nan 8.230 nan 0.000 0.496 125 P HA 0.187 nan 4.420 nan 0.000 0.279 125 P C -0.591 176.627 177.300 -0.136 0.000 1.239 125 P CA -0.377 62.635 63.100 -0.148 0.000 0.789 125 P CB 1.033 32.614 31.700 -0.199 0.000 0.933 126 L N 4.758 125.872 121.223 -0.182 0.000 2.625 126 L HA 0.421 4.761 4.340 0.000 0.000 0.255 126 L C -2.615 174.174 176.870 -0.135 0.000 1.493 126 L CA -2.155 52.606 54.840 -0.131 0.000 0.796 126 L CB 0.637 42.632 42.059 -0.107 0.000 1.064 126 L HN 0.182 nan 8.230 nan 0.000 0.516 127 P HA 0.100 nan 4.420 nan 0.000 0.266 127 P C -0.234 177.031 177.300 -0.058 0.000 1.193 127 P CA 0.316 63.348 63.100 -0.113 0.000 0.770 127 P CB 0.878 32.507 31.700 -0.118 0.000 0.836 128 D N 0.696 121.081 120.400 -0.025 0.000 2.388 128 D HA 0.173 4.813 4.640 0.000 0.000 0.208 128 D C 0.610 176.925 176.300 0.025 0.000 1.035 128 D CA 0.630 54.634 54.000 0.007 0.000 0.875 128 D CB 0.284 41.102 40.800 0.030 0.000 0.984 128 D HN 0.238 nan 8.370 nan 0.000 0.508 132 G N 0.492 109.154 108.800 -0.231 0.000 2.464 132 G HA2 -0.026 3.934 3.960 0.000 0.000 0.217 132 G HA3 -0.026 3.934 3.960 0.000 0.000 0.217 132 G C 1.237 175.967 174.900 -0.284 0.000 1.138 132 G CA 1.310 46.258 45.100 -0.254 0.000 0.793 132 G HN 0.306 nan 8.290 nan 0.000 0.539 133 V N 0.647 120.407 119.914 -0.255 0.000 2.453 133 V HA -0.128 3.992 4.120 0.000 0.000 0.247 133 V C 2.943 178.914 176.094 -0.207 0.000 1.048 133 V CA 2.056 64.245 62.300 -0.186 0.000 1.049 133 V CB -0.140 31.610 31.823 -0.121 0.000 0.672 133 V HN 0.443 nan 8.190 nan 0.000 0.457 134 S N -0.638 114.861 115.700 -0.335 0.000 2.383 134 S HA -0.158 4.313 4.470 0.000 0.000 0.227 134 S C 2.042 176.503 174.600 -0.233 0.000 1.026 134 S CA 1.287 59.324 58.200 -0.271 0.000 0.981 134 S CB -0.143 62.811 63.200 -0.410 0.000 0.818 134 S HN 0.564 nan 8.310 nan 0.000 0.472 135 K N 0.405 120.597 120.400 -0.347 0.000 2.217 135 K HA 0.002 4.322 4.320 0.000 0.000 0.202 135 K C 1.967 178.486 176.600 -0.135 0.000 1.051 135 K CA 0.685 56.843 56.287 -0.215 0.000 0.952 135 K CB -0.306 31.964 32.500 -0.384 0.000 0.736 135 K HN 0.298 nan 8.250 nan 0.000 0.453 136 L N 1.338 122.448 121.223 -0.188 0.000 2.056 136 L HA -0.091 4.249 4.340 0.000 0.000 0.207 136 L C 2.225 179.040 176.870 -0.091 0.000 1.078 136 L CA 1.621 56.364 54.840 -0.161 0.000 0.749 136 L CB -0.684 41.292 42.059 -0.137 0.000 0.901 136 L HN 0.084 nan 8.230 nan 0.000 0.433 137 A N -1.185 121.600 122.820 -0.060 0.000 1.865 137 A HA -0.265 4.055 4.320 0.000 0.000 0.217 137 A C 2.385 179.935 177.584 -0.056 0.000 1.191 137 A CA 1.989 54.018 52.037 -0.014 0.000 0.623 137 A CB -1.533 17.455 19.000 -0.020 0.000 0.826 137 A HN 0.612 nan 8.150 nan 0.000 0.444 138 C N -0.579 118.646 119.300 -0.125 0.000 2.411 138 C HA -0.086 4.374 4.460 0.000 0.000 0.279 138 C C 2.590 177.351 174.990 -0.382 0.000 1.288 138 C CA 1.030 59.884 59.018 -0.272 0.000 1.764 138 C CB -1.409 26.122 27.740 -0.349 0.000 1.974 138 C HN 0.650 nan 8.230 nan 0.000 0.498 139 E N -0.228 119.817 120.200 -0.259 0.000 2.031 139 E HA -0.194 4.156 4.350 0.000 0.000 0.193 139 E C 1.952 178.414 176.600 -0.230 0.000 0.994 139 E CA 1.126 57.379 56.400 -0.244 0.000 0.800 139 E CB -0.230 29.296 29.700 -0.291 0.000 0.752 139 E HN 0.729 nan 8.360 nan 0.000 0.447 140 H N 0.077 119.100 119.070 -0.078 0.000 2.462 140 H HA 0.008 4.564 4.556 0.000 0.000 0.292 140 H C 2.215 177.532 175.328 -0.017 0.000 1.049 140 H CA 0.611 56.629 56.048 -0.050 0.000 1.334 140 H CB -0.007 29.725 29.762 -0.050 0.000 1.404 140 H HN 0.187 nan 8.280 nan 0.000 0.544 141 I N 0.195 120.813 120.570 0.080 0.000 2.099 141 I HA -0.221 3.949 4.170 0.000 0.000 0.239 141 I C 2.796 178.996 176.117 0.138 0.000 1.066 141 I CA 1.428 62.787 61.300 0.097 0.000 1.324 141 I CB -0.531 37.470 38.000 0.002 0.000 1.037 141 I HN 0.244 nan 8.210 nan 0.000 0.401 142 G N 0.502 109.339 108.800 0.061 0.000 2.476 142 G HA2 -0.310 3.650 3.960 0.000 0.000 0.218 142 G HA3 -0.310 3.650 3.960 0.000 0.000 0.218 142 G C 1.330 176.198 174.900 -0.053 0.000 1.164 142 G CA 1.436 46.476 45.100 -0.100 0.000 0.768 142 G HN 0.477 nan 8.290 nan 0.000 0.560 143 N N 0.286 118.985 118.700 -0.002 0.000 2.069 143 N HA -0.096 4.644 4.740 0.000 0.000 0.191 143 N C 2.181 177.724 175.510 0.056 0.000 1.031 143 N CA 1.136 54.203 53.050 0.027 0.000 0.852 143 N CB -0.200 38.341 38.487 0.090 0.000 1.018 143 N HN 0.322 nan 8.380 nan 0.000 0.423 144 I N 0.106 120.736 120.570 0.101 0.000 2.127 144 I HA -0.310 3.860 4.170 0.000 0.000 0.241 144 I C 1.681 177.831 176.117 0.054 0.000 1.075 144 I CA 1.336 62.683 61.300 0.078 0.000 1.334 144 I CB -0.400 37.662 38.000 0.103 0.000 1.040 144 I HN 0.186 nan 8.210 nan 0.000 0.405 145 Y N 0.885 121.142 120.300 -0.073 0.000 2.256 145 Y HA -0.233 4.317 4.550 0.000 0.000 0.288 145 Y C 2.937 178.776 175.900 -0.102 0.000 1.155 145 Y CA 1.415 59.451 58.100 -0.106 0.000 1.203 145 Y CB -0.695 37.688 38.460 -0.129 0.000 0.980 145 Y HN 0.111 nan 8.280 nan 0.000 0.530 146 S N -0.491 115.234 115.700 0.042 0.000 2.355 146 S HA -0.137 4.333 4.470 0.000 0.000 0.222 146 S C 2.016 176.614 174.600 -0.004 0.000 1.031 146 S CA 1.094 59.297 58.200 0.004 0.000 0.993 146 S CB -0.153 63.039 63.200 -0.012 0.000 0.859 146 S HN 0.411 nan 8.310 nan 0.000 0.453 147 R N 0.599 121.093 120.500 -0.011 0.000 2.193 147 R HA 0.140 4.480 4.340 0.000 0.000 0.213 147 R C 1.946 178.221 176.300 -0.042 0.000 1.055 147 R CA 0.777 56.865 56.100 -0.020 0.000 0.995 147 R CB 0.046 30.336 30.300 -0.016 0.000 0.893 147 R HN 0.292 nan 8.270 nan 0.000 0.459 148 K N -0.329 120.025 120.400 -0.078 0.000 2.344 148 K HA 0.126 4.446 4.320 0.000 0.000 0.200 148 K C 1.240 177.746 176.600 -0.156 0.000 1.132 148 K CA 0.268 56.481 56.287 -0.124 0.000 0.935 148 K CB 0.589 32.984 32.500 -0.175 0.000 1.089 148 K HN -0.099 nan 8.250 nan 0.000 0.496 149 K N 0.512 120.789 120.400 -0.206 0.000 2.397 149 K HA 0.119 4.439 4.320 0.000 0.000 0.202 149 K C 0.225 176.852 176.600 0.045 0.000 1.022 149 K CA 0.350 56.509 56.287 -0.214 0.000 1.141 149 K CB 1.153 33.306 32.500 -0.578 0.000 0.857 149 K HN 0.341 nan 8.250 nan 0.000 0.514 150 G N 2.184 111.001 108.800 0.028 0.000 2.305 150 G HA2 -0.250 3.710 3.960 0.000 0.000 0.287 150 G HA3 -0.250 3.710 3.960 0.000 0.000 0.287 150 G C -0.036 174.913 174.900 0.081 0.000 1.036 150 G CA 0.039 45.175 45.100 0.060 0.000 0.887 150 G HN 0.067 nan 8.290 nan 0.000 0.505 151 L N -1.171 120.096 121.223 0.074 0.000 2.479 151 L HA 0.639 4.980 4.340 0.000 0.000 0.249 151 L C 0.963 177.837 176.870 0.006 0.000 1.178 151 L CA -0.774 54.096 54.840 0.049 0.000 0.811 151 L CB 1.410 43.486 42.059 0.028 0.000 1.187 151 L HN 0.234 nan 8.230 nan 0.000 0.480 152 C N 2.248 121.539 119.300 -0.014 0.000 3.188 152 C HA 0.479 4.939 4.460 0.000 0.000 0.230 152 C C 0.070 175.048 174.990 -0.020 0.000 1.239 152 C CA -0.988 58.027 59.018 -0.004 0.000 1.494 152 C CB -1.285 26.462 27.740 0.013 0.000 1.798 152 C HN 0.406 nan 8.230 nan 0.000 0.458 153 I N 2.203 122.740 120.570 -0.054 0.000 2.325 153 I HA 0.265 4.435 4.170 0.000 0.000 0.291 153 I C 0.086 176.218 176.117 0.025 0.000 1.019 153 I CA 0.038 61.299 61.300 -0.065 0.000 1.302 153 I CB 0.848 38.720 38.000 -0.212 0.000 1.401 153 I HN 0.354 nan 8.210 nan 0.000 0.485 154 K N 5.524 125.975 120.400 0.086 0.000 2.293 154 K HA 0.351 4.671 4.320 0.000 0.000 0.267 154 K C -0.818 175.871 176.600 0.148 0.000 1.010 154 K CA -0.393 56.001 56.287 0.179 0.000 0.875 154 K CB 0.881 33.513 32.500 0.221 0.000 1.106 154 K HN 0.481 nan 8.250 nan 0.000 0.450 155 N N 3.020 121.787 118.700 0.111 0.000 2.419 155 N HA 0.222 4.962 4.740 0.000 0.000 0.264 155 N C -0.995 174.495 175.510 -0.033 0.000 1.031 155 N CA -0.435 52.659 53.050 0.074 0.000 0.951 155 N CB 0.899 39.413 38.487 0.045 0.000 1.101 155 N HN 0.184 nan 8.380 nan 0.000 0.488 156 L N 2.975 124.057 121.223 -0.235 0.000 2.277 156 L HA 0.371 4.711 4.340 0.000 0.000 0.284 156 L C 0.336 176.803 176.870 -0.672 0.000 1.028 156 L CA -0.512 54.040 54.840 -0.479 0.000 0.835 156 L CB 0.842 42.412 42.059 -0.814 0.000 1.215 156 L HN 0.411 nan 8.230 nan 0.000 0.425 157 R N 3.253 123.555 120.500 -0.330 0.000 2.893 157 R HA 0.231 4.571 4.340 0.000 0.000 0.243 157 R C -0.643 175.597 176.300 -0.099 0.000 1.481 157 R CA -0.399 55.581 56.100 -0.201 0.000 1.250 157 R CB -0.107 30.169 30.300 -0.040 0.000 1.213 157 R HN 0.269 nan 8.270 nan 0.000 0.609 158 F N 1.210 121.159 119.950 -0.001 0.000 2.563 158 F HA 0.053 4.580 4.527 0.000 0.000 0.363 158 F C 1.486 177.290 175.800 0.006 0.000 1.123 158 F CA -0.190 57.816 58.000 0.010 0.000 1.307 158 F CB 0.169 39.155 39.000 -0.024 0.000 1.115 158 F HN 0.422 nan 8.300 nan 0.000 0.592 159 A N 3.110 126.082 122.820 0.255 0.000 2.251 159 A HA 0.124 4.444 4.320 0.000 0.000 0.277 159 A C 0.023 177.615 177.584 0.013 0.000 1.313 159 A CA -0.457 51.635 52.037 0.092 0.000 0.813 159 A CB -0.165 18.944 19.000 0.181 0.000 1.210 159 A HN 0.700 nan 8.150 nan 0.000 0.509 160 H N 0.141 119.271 119.070 0.100 0.000 2.944 160 H HA 0.236 4.792 4.556 0.000 0.000 0.278 160 H C -0.370 175.116 175.328 0.265 0.000 1.083 160 H CA 0.143 56.241 56.048 0.084 0.000 1.479 160 H CB -0.139 29.529 29.762 -0.156 0.000 1.486 160 H HN 0.338 nan 8.280 nan 0.000 0.493 161 L N 5.018 126.421 121.223 0.299 0.000 2.426 161 L HA 0.098 4.438 4.340 0.000 0.000 0.271 161 L C -0.025 177.146 176.870 0.502 0.000 1.169 161 L CA -0.043 54.958 54.840 0.268 0.000 0.836 161 L CB -0.022 42.092 42.059 0.091 0.000 1.112 161 L HN 0.596 nan 8.230 nan 0.000 0.465 162 Y N 0.463 121.019 120.300 0.427 0.000 2.609 162 Y HA 0.905 5.455 4.550 0.000 0.000 0.336 162 Y C -0.280 175.962 175.900 0.570 0.000 1.129 162 Y CA -0.719 57.680 58.100 0.498 0.000 1.040 162 Y CB 1.645 40.440 38.460 0.557 0.000 1.310 162 Y HN 0.647 nan 8.280 nan 0.000 0.460 163 G N 0.845 110.048 108.800 0.673 0.000 2.428 163 G HA2 0.351 4.311 3.960 0.000 0.000 0.305 163 G HA3 0.351 4.311 3.960 0.000 0.000 0.305 163 G C -2.395 172.800 174.900 0.492 0.000 1.260 163 G CA -0.903 44.554 45.100 0.595 0.000 0.853 163 G HN 0.928 nan 8.290 nan 0.000 0.480 164 F N 1.992 122.217 119.950 0.457 0.000 2.420 164 F HA 0.561 5.088 4.527 0.000 0.000 0.352 164 F C 1.037 176.985 175.800 0.247 0.000 1.108 164 F CA 0.112 58.255 58.000 0.238 0.000 1.162 164 F CB 0.604 39.740 39.000 0.225 0.000 1.118 164 F HN 0.753 nan 8.300 nan 0.000 0.510 165 N N 4.009 122.268 118.700 -0.736 0.000 2.738 165 N HA -0.265 4.475 4.740 0.000 0.000 0.249 165 N C -0.624 174.648 175.510 -0.397 0.000 1.047 165 N CA 0.528 53.122 53.050 -0.760 0.000 0.707 165 N CB -0.600 37.047 38.487 -1.400 0.000 0.937 165 N HN 0.905 nan 8.380 nan 0.000 0.545 166 E N 1.261 121.214 120.200 -0.412 0.000 2.152 166 E HA 0.081 4.431 4.350 0.000 0.000 0.285 166 E C -0.343 176.014 176.600 -0.405 0.000 1.043 166 E CA -0.283 55.729 56.400 -0.646 0.000 0.839 166 E CB 0.560 29.498 29.700 -1.269 0.000 1.069 166 E HN 0.194 nan 8.360 nan 0.000 0.399 167 K N 4.340 124.488 120.400 -0.421 0.000 2.480 167 K HA 0.068 4.388 4.320 0.000 0.000 0.241 167 K C -0.493 175.779 176.600 -0.545 0.000 1.261 167 K CA -0.220 55.669 56.287 -0.663 0.000 1.193 167 K CB -0.276 31.767 32.500 -0.762 0.000 1.598 167 K HN 0.438 nan 8.250 nan 0.000 0.278 168 N N -0.952 117.610 118.700 -0.230 0.000 2.774 168 N HA 0.205 4.945 4.740 0.000 0.000 0.264 168 N C -0.729 174.898 175.510 0.196 0.000 1.415 168 N CA -0.982 52.078 53.050 0.018 0.000 0.815 168 N CB 0.719 39.237 38.487 0.052 0.000 1.514 168 N HN -0.165 nan 8.380 nan 0.000 0.523 169 N N -0.333 118.519 118.700 0.253 0.000 2.538 169 N HA 0.185 4.925 4.740 0.000 0.000 0.291 169 N C -0.988 174.572 175.510 0.084 0.000 1.323 169 N CA -0.119 53.043 53.050 0.186 0.000 0.934 169 N CB -0.352 38.342 38.487 0.345 0.000 1.255 169 N HN 0.436 nan 8.380 nan 0.000 0.509 173 N N 1.614 120.260 118.700 -0.090 0.000 2.171 173 N HA -0.000 4.740 4.740 0.000 0.000 0.184 173 N C 1.581 177.105 175.510 0.023 0.000 1.021 173 N CA 1.002 54.115 53.050 0.105 0.000 0.854 173 N CB -0.213 38.342 38.487 0.113 0.000 0.994 173 N HN 0.282 nan 8.380 nan 0.000 0.426 174 R N 0.453 120.895 120.500 -0.097 0.000 2.159 174 R HA -0.016 4.324 4.340 0.000 0.000 0.237 174 R C 2.128 178.429 176.300 0.001 0.000 1.131 174 R CA 0.585 56.591 56.100 -0.156 0.000 0.982 174 R CB -0.655 29.482 30.300 -0.272 0.000 0.868 174 R HN 0.393 nan 8.270 nan 0.000 0.453 175 F N -0.499 119.279 119.950 -0.287 0.000 2.113 175 F HA -0.191 4.336 4.527 0.000 0.000 0.297 175 F C 2.051 177.612 175.800 -0.398 0.000 1.103 175 F CA 0.345 58.120 58.000 -0.375 0.000 1.248 175 F CB -0.269 38.427 39.000 -0.507 0.000 0.999 175 F HN -0.086 nan 8.300 nan 0.000 0.475 176 F N 0.720 120.629 119.950 -0.069 0.000 2.069 176 F HA -0.214 4.313 4.527 0.000 0.000 0.298 176 F C 2.453 178.191 175.800 -0.105 0.000 1.113 176 F CA 1.399 59.253 58.000 -0.242 0.000 1.214 176 F CB -1.114 37.886 39.000 -0.001 0.000 0.978 176 F HN -0.195 nan 8.300 nan 0.000 0.474 177 R N -0.229 120.365 120.500 0.156 0.000 2.092 177 R HA -0.159 4.181 4.340 0.000 0.000 0.231 177 R C 2.202 178.545 176.300 0.072 0.000 1.119 177 R CA 1.352 57.496 56.100 0.073 0.000 0.970 177 R CB -0.493 29.808 30.300 0.003 0.000 0.864 177 R HN 0.418 nan 8.270 nan 0.000 0.440 178 Q N -0.099 119.708 119.800 0.012 0.000 2.050 178 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 178 Q C 2.172 178.183 176.000 0.019 0.000 0.980 178 Q CA 1.710 57.520 55.803 0.011 0.000 0.840 178 Q CB -0.109 28.602 28.738 -0.045 0.000 0.898 178 Q HN 0.360 nan 8.270 nan 0.000 0.424 179 A N 0.051 122.826 122.820 -0.076 0.000 1.969 179 A HA -0.181 4.139 4.320 0.000 0.000 0.218 179 A C 1.808 179.458 177.584 0.110 0.000 1.169 179 A CA 0.873 52.854 52.037 -0.093 0.000 0.635 179 A CB -0.763 18.029 19.000 -0.345 0.000 0.810 179 A HN 0.475 nan 8.150 nan 0.000 0.445 180 F N 0.211 120.200 119.950 0.065 0.000 2.161 180 F HA -0.213 4.314 4.527 0.000 0.000 0.300 180 F C 1.886 177.668 175.800 -0.031 0.000 1.089 180 F CA 2.199 60.277 58.000 0.130 0.000 1.282 180 F CB -0.147 38.836 39.000 -0.028 0.000 1.010 180 F HN 0.441 nan 8.300 nan 0.000 0.485 181 H N -1.150 118.085 119.070 0.274 0.000 2.520 181 H HA 0.291 4.847 4.556 0.000 0.000 0.284 181 H C 1.503 176.867 175.328 0.060 0.000 1.037 181 H CA 0.251 56.393 56.048 0.157 0.000 1.168 181 H CB -0.004 29.859 29.762 0.168 0.000 1.497 181 H HN 0.284 nan 8.280 nan 0.000 0.547 182 G N 1.229 110.098 108.800 0.114 0.000 2.203 182 G HA2 -0.327 3.633 3.960 0.000 0.000 0.263 182 G HA3 -0.327 3.633 3.960 0.000 0.000 0.263 182 G C 0.060 174.977 174.900 0.028 0.000 1.012 182 G CA 0.256 45.382 45.100 0.043 0.000 0.749 182 G HN 0.503 nan 8.290 nan 0.000 0.512 183 E N -0.515 119.710 120.200 0.041 0.000 2.371 183 E HA 0.323 4.673 4.350 0.000 0.000 0.257 183 E C 0.571 177.143 176.600 -0.047 0.000 1.134 183 E CA -0.458 55.950 56.400 0.012 0.000 0.919 183 E CB 0.494 30.216 29.700 0.035 0.000 1.025 183 E HN 0.395 nan 8.360 nan 0.000 0.438 184 Q N 2.283 122.053 119.800 -0.050 0.000 2.314 184 Q HA 0.138 4.478 4.340 0.000 0.000 0.257 184 Q C -1.115 174.810 176.000 -0.124 0.000 0.975 184 Q CA -0.818 54.929 55.803 -0.092 0.000 0.933 184 Q CB 0.434 29.133 28.738 -0.065 0.000 1.195 184 Q HN 0.231 nan 8.270 nan 0.000 0.426 185 L N 3.471 124.554 121.223 -0.233 0.000 2.439 185 L HA 0.233 4.573 4.340 0.000 0.000 0.269 185 L C 0.156 176.894 176.870 -0.219 0.000 1.179 185 L CA 0.703 55.344 54.840 -0.331 0.000 0.828 185 L CB 1.307 42.892 42.059 -0.790 0.000 1.106 185 L HN 0.623 nan 8.230 nan 0.000 0.467 186 T N 3.747 118.251 114.554 -0.084 0.000 2.809 186 T HA 0.447 4.797 4.350 0.000 0.000 0.284 186 T C -0.413 174.260 174.700 -0.045 0.000 0.992 186 T CA -0.547 61.477 62.100 -0.128 0.000 0.957 186 T CB 1.029 69.751 68.868 -0.244 0.000 0.942 186 T HN 0.070 nan 8.240 nan 0.000 0.439 187 L N 4.286 125.474 121.223 -0.059 0.000 2.283 187 L HA 0.272 4.612 4.340 0.000 0.000 0.287 187 L C 1.454 178.307 176.870 -0.028 0.000 1.073 187 L CA 0.041 54.905 54.840 0.040 0.000 0.822 187 L CB -0.010 42.091 42.059 0.070 0.000 1.186 187 L HN 0.727 nan 8.230 nan 0.000 0.436 188 H N 3.099 122.212 119.070 0.071 0.000 2.512 188 H HA 0.278 4.834 4.556 0.000 0.000 0.279 188 H C 0.436 175.786 175.328 0.036 0.000 0.999 188 H CA 0.953 57.029 56.048 0.047 0.000 1.283 188 H CB 0.799 30.582 29.762 0.035 0.000 1.421 188 H HN 0.590 nan 8.280 nan 0.000 0.554 189 A N 1.066 123.967 122.820 0.135 0.000 3.339 189 A HA 0.065 4.385 4.320 0.000 0.000 0.219 189 A C -0.027 177.599 177.584 0.071 0.000 0.974 189 A CA -0.549 51.541 52.037 0.088 0.000 1.050 189 A CB -0.360 18.686 19.000 0.077 0.000 1.271 189 A HN 0.304 nan 8.150 nan 0.000 0.565 190 N N 1.088 119.831 118.700 0.071 0.000 2.293 190 N HA 0.125 4.865 4.740 0.000 0.000 0.253 190 N C 0.053 175.598 175.510 0.058 0.000 1.248 190 N CA 1.540 54.637 53.050 0.079 0.000 0.845 190 N CB 0.427 38.975 38.487 0.101 0.000 1.073 190 N HN 0.499 nan 8.380 nan 0.000 0.464 191 S N 1.987 117.722 115.700 0.059 0.000 2.685 191 S HA 0.248 4.718 4.470 0.000 0.000 0.282 191 S C -0.038 174.585 174.600 0.038 0.000 1.159 191 S CA -0.757 57.467 58.200 0.040 0.000 0.833 191 S CB 1.471 64.695 63.200 0.041 0.000 1.151 191 S HN 0.344 nan 8.310 nan 0.000 0.485 192 V N 1.820 121.749 119.914 0.024 0.000 3.542 192 V HA 0.559 4.679 4.120 0.000 0.000 0.296 192 V C 0.864 176.979 176.094 0.034 0.000 1.364 192 V CA 0.632 62.944 62.300 0.020 0.000 1.118 192 V CB -0.731 31.091 31.823 -0.001 0.000 0.972 192 V HN 0.959 nan 8.190 nan 0.000 0.430 193 A N 1.874 124.719 122.820 0.042 0.000 2.498 193 A HA 0.405 4.725 4.320 0.000 0.000 0.239 193 A C 0.336 177.962 177.584 0.070 0.000 1.068 193 A CA 0.125 52.194 52.037 0.053 0.000 0.766 193 A CB 0.063 19.091 19.000 0.046 0.000 1.003 193 A HN 0.692 nan 8.150 nan 0.000 0.497 194 K N 1.882 122.340 120.400 0.096 0.000 2.340 194 K HA 0.815 5.135 4.320 0.000 0.000 0.244 194 K C -0.887 175.801 176.600 0.146 0.000 0.973 194 K CA -0.885 55.473 56.287 0.119 0.000 0.828 194 K CB 2.103 34.663 32.500 0.099 0.000 1.226 194 K HN 0.665 nan 8.250 nan 0.000 0.437 195 R N 0.778 121.349 120.500 0.117 0.000 2.673 195 R HA 0.164 4.504 4.340 0.000 0.000 0.281 195 R C -1.330 174.937 176.300 -0.055 0.000 0.991 195 R CA -0.876 55.223 56.100 -0.002 0.000 0.896 195 R CB 2.520 32.646 30.300 -0.289 0.000 1.201 195 R HN 0.769 nan 8.270 nan 0.000 0.457 196 E N 2.786 123.017 120.200 0.052 0.000 2.259 196 E HA 0.193 4.543 4.350 0.000 0.000 0.281 196 E C -1.187 175.414 176.600 0.002 0.000 1.037 196 E CA -0.198 56.270 56.400 0.113 0.000 0.854 196 E CB 0.572 30.395 29.700 0.206 0.000 1.051 196 E HN 0.257 nan 8.360 nan 0.000 0.409 197 F N 4.101 124.221 119.950 0.284 0.000 2.469 197 F HA 0.395 4.922 4.527 0.000 0.000 0.332 197 F C -0.298 175.856 175.800 0.590 0.000 1.103 197 F CA -1.010 57.247 58.000 0.428 0.000 0.979 197 F CB 1.315 40.444 39.000 0.215 0.000 1.137 197 F HN 0.351 nan 8.300 nan 0.000 0.463 198 L N 4.261 125.926 121.223 0.736 0.000 2.356 198 L HA 0.464 4.804 4.340 0.000 0.000 0.277 198 L C -1.403 175.485 176.870 0.028 0.000 0.996 198 L CA -0.800 54.287 54.840 0.413 0.000 0.822 198 L CB 0.840 43.049 42.059 0.250 0.000 1.256 198 L HN 0.482 nan 8.230 nan 0.000 0.413 199 Y N 4.239 124.363 120.300 -0.292 0.000 2.442 199 Y HA 0.337 4.888 4.550 0.000 0.000 0.330 199 Y C 1.270 176.829 175.900 -0.568 0.000 1.129 199 Y CA -0.070 57.589 58.100 -0.735 0.000 1.365 199 Y CB 1.408 39.614 38.460 -0.424 0.000 1.233 199 Y HN 0.848 nan 8.280 nan 0.000 0.529 200 A N 5.886 128.169 122.820 -0.895 0.000 1.958 200 A HA -0.254 4.066 4.320 0.000 0.000 0.221 200 A C 2.276 179.245 177.584 -1.025 0.000 1.178 200 A CA 2.139 53.456 52.037 -1.199 0.000 0.642 200 A CB -0.507 17.255 19.000 -2.063 0.000 0.816 200 A HN 0.880 nan 8.150 nan 0.000 0.453 201 K N -0.808 118.885 120.400 -1.179 0.000 2.097 201 K HA -0.161 4.159 4.320 0.000 0.000 0.206 201 K C 1.309 177.780 176.600 -0.215 0.000 1.049 201 K CA 1.505 57.479 56.287 -0.521 0.000 0.933 201 K CB -0.109 31.940 32.500 -0.752 0.000 0.717 201 K HN 0.417 nan 8.250 nan 0.000 0.442 202 D N -0.143 120.156 120.400 -0.169 0.000 2.183 202 D HA -0.073 4.567 4.640 0.000 0.000 0.203 202 D C 1.643 177.999 176.300 0.094 0.000 0.969 202 D CA 0.992 55.064 54.000 0.120 0.000 0.842 202 D CB 0.022 40.968 40.800 0.243 0.000 0.957 202 D HN 0.244 nan 8.370 nan 0.000 0.484 203 A N 0.980 123.723 122.820 -0.128 0.000 1.898 203 A HA 0.022 4.342 4.320 0.000 0.000 0.216 203 A C 2.296 179.789 177.584 -0.152 0.000 1.181 203 A CA 1.834 53.740 52.037 -0.218 0.000 0.620 203 A CB -0.560 18.047 19.000 -0.656 0.000 0.819 203 A HN 0.211 nan 8.150 nan 0.000 0.442 204 A N -0.060 122.661 122.820 -0.165 0.000 1.902 204 A HA -0.171 4.149 4.320 0.000 0.000 0.217 204 A C 2.138 179.728 177.584 0.010 0.000 1.181 204 A CA 1.960 53.953 52.037 -0.072 0.000 0.623 204 A CB -0.460 18.515 19.000 -0.042 0.000 0.818 204 A HN 0.542 nan 8.150 nan 0.000 0.443 205 K N 0.437 120.875 120.400 0.064 0.000 2.057 205 K HA -0.169 4.151 4.320 0.000 0.000 0.207 205 K C 2.275 178.939 176.600 0.106 0.000 1.049 205 K CA 1.886 58.281 56.287 0.180 0.000 0.931 205 K CB -0.212 32.463 32.500 0.291 0.000 0.714 205 K HN 0.619 nan 8.250 nan 0.000 0.440 206 S N 0.019 115.616 115.700 -0.171 0.000 2.383 206 S HA -0.099 4.371 4.470 0.000 0.000 0.227 206 S C 2.046 176.492 174.600 -0.257 0.000 1.026 206 S CA 1.227 58.995 58.200 -0.719 0.000 0.981 206 S CB -0.549 62.156 63.200 -0.824 0.000 0.818 206 S HN 0.123 nan 8.310 nan 0.000 0.472 207 V N 2.457 122.339 119.914 -0.054 0.000 2.332 207 V HA -0.152 3.968 4.120 0.000 0.000 0.248 207 V C 2.569 178.667 176.094 0.006 0.000 1.055 207 V CA 1.628 63.932 62.300 0.006 0.000 1.038 207 V CB -0.740 31.109 31.823 0.044 0.000 0.651 207 V HN 0.475 nan 8.190 nan 0.000 0.450 208 I N -0.972 119.625 120.570 0.046 0.000 2.179 208 I HA -0.218 3.952 4.170 0.000 0.000 0.242 208 I C 2.443 178.572 176.117 0.020 0.000 1.088 208 I CA 1.919 63.246 61.300 0.045 0.000 1.357 208 I CB -1.271 36.781 38.000 0.087 0.000 1.051 208 I HN 0.299 nan 8.210 nan 0.000 0.409 209 Y N 1.278 121.545 120.300 -0.056 0.000 2.274 209 Y HA -0.124 4.426 4.550 0.000 0.000 0.290 209 Y C 2.649 178.482 175.900 -0.111 0.000 1.145 209 Y CA 1.266 59.338 58.100 -0.048 0.000 1.203 209 Y CB -0.706 37.766 38.460 0.020 0.000 0.984 209 Y HN 0.131 nan 8.280 nan 0.000 0.533 210 A N -0.032 122.772 122.820 -0.026 0.000 1.855 210 A HA -0.136 4.184 4.320 0.000 0.000 0.215 210 A C 2.219 179.768 177.584 -0.057 0.000 1.191 210 A CA 1.352 53.330 52.037 -0.099 0.000 0.613 210 A CB -1.103 17.830 19.000 -0.112 0.000 0.829 210 A HN 0.431 nan 8.150 nan 0.000 0.442 211 L N -0.503 120.699 121.223 -0.035 0.000 2.189 211 L HA -0.263 4.077 4.340 0.000 0.000 0.214 211 L C 2.518 179.362 176.870 -0.044 0.000 1.097 211 L CA 1.657 56.481 54.840 -0.028 0.000 0.764 211 L CB -0.442 41.604 42.059 -0.022 0.000 0.900 211 L HN 0.425 nan 8.230 nan 0.000 0.436 212 K N -0.391 119.968 120.400 -0.069 0.000 2.097 212 K HA -0.139 4.181 4.320 0.000 0.000 0.206 212 K C 0.878 177.447 176.600 -0.053 0.000 1.049 212 K CA 0.767 57.005 56.287 -0.083 0.000 0.933 212 K CB -0.024 32.392 32.500 -0.140 0.000 0.717 212 K HN 0.235 nan 8.250 nan 0.000 0.442 213 Q N 1.508 121.280 119.800 -0.047 0.000 3.179 213 Q HA -0.047 4.293 4.340 0.000 0.000 0.328 213 Q C 0.707 176.700 176.000 -0.011 0.000 1.336 213 Q CA 0.364 56.151 55.803 -0.028 0.000 0.939 213 Q CB -0.071 28.643 28.738 -0.041 0.000 1.658 213 Q HN 0.510 nan 8.270 nan 0.000 0.486 214 E N -0.716 119.477 120.200 -0.011 0.000 2.265 214 E HA -0.198 4.152 4.350 0.000 0.000 0.196 214 E C 0.754 177.358 176.600 0.007 0.000 0.996 214 E CA 0.928 57.327 56.400 -0.003 0.000 0.832 214 E CB 0.182 29.878 29.700 -0.008 0.000 0.756 214 E HN -0.047 nan 8.360 nan 0.000 0.491 215 K N 0.571 120.977 120.400 0.011 0.000 2.379 215 K HA 0.195 4.515 4.320 0.000 0.000 0.194 215 K C -0.113 176.506 176.600 0.031 0.000 1.031 215 K CA -0.021 56.276 56.287 0.018 0.000 1.037 215 K CB 0.685 33.194 32.500 0.015 0.000 0.824 215 K HN -0.038 nan 8.250 nan 0.000 0.516 216 V N 1.676 121.614 119.914 0.041 0.000 2.583 216 V HA 0.215 4.335 4.120 0.000 0.000 0.287 216 V C -0.169 175.982 176.094 0.094 0.000 1.051 216 V CA -0.365 61.980 62.300 0.075 0.000 1.010 216 V CB 1.364 33.242 31.823 0.091 0.000 0.988 216 V HN 0.318 nan 8.190 nan 0.000 0.478 217 S N 3.246 119.006 115.700 0.100 0.000 2.557 217 S HA 0.961 5.431 4.470 0.000 0.000 0.291 217 S C -0.326 174.319 174.600 0.075 0.000 1.116 217 S CA 0.013 58.262 58.200 0.081 0.000 0.992 217 S CB 1.909 65.128 63.200 0.030 0.000 1.028 217 S HN 1.431 nan 8.310 nan 0.000 0.484 218 G N 1.099 109.927 108.800 0.046 0.000 2.325 218 G HA2 0.533 4.493 3.960 0.000 0.000 0.295 218 G HA3 0.533 4.493 3.960 0.000 0.000 0.295 218 G C -1.525 173.156 174.900 -0.364 0.000 1.274 218 G CA -0.637 44.353 45.100 -0.183 0.000 0.857 218 G HN 0.821 nan 8.290 nan 0.000 0.499 219 T N 0.518 114.644 114.554 -0.714 0.000 2.824 219 T HA 0.687 5.037 4.350 0.000 0.000 0.282 219 T C -1.438 172.727 174.700 -0.892 0.000 0.993 219 T CA -0.084 61.670 62.100 -0.577 0.000 0.967 219 T CB 1.063 69.746 68.868 -0.309 0.000 0.960 219 T HN 0.394 nan 8.240 nan 0.000 0.441 220 F N 1.499 121.422 119.950 -0.045 0.000 2.539 220 F HA 0.391 4.918 4.527 0.000 0.000 0.318 220 F C 0.603 176.388 175.800 -0.025 0.000 1.135 220 F CA -1.119 56.869 58.000 -0.020 0.000 0.915 220 F CB 1.212 40.196 39.000 -0.028 0.000 1.176 220 F HN 0.443 nan 8.300 nan 0.000 0.440 221 N N 3.784 122.603 118.700 0.198 0.000 2.447 221 N HA 0.239 4.979 4.740 0.000 0.000 0.263 221 N C -0.990 174.637 175.510 0.194 0.000 1.226 221 N CA -0.051 53.112 53.050 0.189 0.000 0.906 221 N CB 0.736 39.350 38.487 0.211 0.000 1.060 221 N HN 0.314 nan 8.380 nan 0.000 0.468 222 I N 2.325 122.992 120.570 0.163 0.000 2.464 222 I HA 0.354 4.524 4.170 0.000 0.000 0.277 222 I C 0.691 176.990 176.117 0.303 0.000 1.040 222 I CA -0.215 61.229 61.300 0.240 0.000 1.153 222 I CB 0.452 38.571 38.000 0.198 0.000 1.274 222 I HN 0.543 nan 8.210 nan 0.000 0.469 223 G N 3.071 112.046 108.800 0.292 0.000 2.714 223 G HA2 0.498 4.458 3.960 0.000 0.000 0.292 223 G HA3 0.498 4.458 3.960 0.000 0.000 0.292 223 G C 0.343 175.398 174.900 0.259 0.000 1.308 223 G CA -0.244 45.017 45.100 0.268 0.000 0.964 223 G HN 0.453 nan 8.290 nan 0.000 0.484 224 S N -1.972 113.876 115.700 0.246 0.000 2.511 224 S HA 0.347 4.817 4.470 0.000 0.000 0.214 224 S C 1.746 176.438 174.600 0.153 0.000 0.997 224 S CA 1.002 59.332 58.200 0.217 0.000 0.908 224 S CB 0.420 63.795 63.200 0.292 0.000 0.803 224 S HN 2.402 nan 8.310 nan 0.000 0.504 225 G N 1.171 110.052 108.800 0.136 0.000 2.153 225 G HA2 -0.228 3.732 3.960 0.000 0.000 0.252 225 G HA3 -0.228 3.732 3.960 0.000 0.000 0.252 225 G C -0.421 174.513 174.900 0.057 0.000 0.994 225 G CA 0.255 45.396 45.100 0.069 0.000 0.698 225 G HN 0.546 nan 8.290 nan 0.000 0.521 226 D N 0.964 121.440 120.400 0.127 0.000 2.518 226 D HA 0.588 5.228 4.640 0.000 0.000 0.230 226 D C 0.580 176.960 176.300 0.134 0.000 1.138 226 D CA 0.624 54.708 54.000 0.140 0.000 0.964 226 D CB 0.400 41.349 40.800 0.247 0.000 1.011 226 D HN 0.613 nan 8.370 nan 0.000 0.517 227 A N 3.465 126.296 122.820 0.017 0.000 2.350 227 A HA 0.481 4.801 4.320 0.000 0.000 0.293 227 A C -0.183 177.425 177.584 0.040 0.000 1.231 227 A CA -0.237 51.805 52.037 0.008 0.000 0.883 227 A CB -0.033 18.825 19.000 -0.236 0.000 1.133 227 A HN 0.534 nan 8.150 nan 0.000 0.533 228 L N 2.064 123.366 121.223 0.132 0.000 2.319 228 L HA 0.595 4.935 4.340 0.000 0.000 0.267 228 L C 0.919 177.848 176.870 0.099 0.000 1.011 228 L CA -0.888 53.988 54.840 0.059 0.000 0.818 228 L CB 2.228 44.217 42.059 -0.118 0.000 1.316 228 L HN 0.781 nan 8.230 nan 0.000 0.432 229 T N -3.383 111.198 114.554 0.046 0.000 2.874 229 T HA 0.195 4.545 4.350 0.000 0.000 0.281 229 T C 0.749 175.481 174.700 0.052 0.000 0.994 229 T CA -0.599 61.544 62.100 0.071 0.000 1.015 229 T CB 0.983 69.899 68.868 0.080 0.000 1.028 229 T HN 0.586 nan 8.240 nan 0.000 0.523 230 N N -0.594 118.155 118.700 0.082 0.000 2.223 230 N HA -0.126 4.614 4.740 0.000 0.000 0.185 230 N C 1.317 176.879 175.510 0.087 0.000 1.016 230 N CA 0.908 54.004 53.050 0.076 0.000 0.863 230 N CB -0.282 38.263 38.487 0.098 0.000 0.983 230 N HN 0.630 nan 8.380 nan 0.000 0.429 231 Y N 2.186 122.484 120.300 -0.003 0.000 2.114 231 Y HA -0.175 4.375 4.550 0.000 0.000 0.284 231 Y C 2.114 177.982 175.900 -0.055 0.000 1.143 231 Y CA 1.566 59.650 58.100 -0.028 0.000 1.135 231 Y CB -0.079 38.365 38.460 -0.027 0.000 0.980 231 Y HN 0.048 nan 8.280 nan 0.000 0.499 232 E N -0.863 119.419 120.200 0.138 0.000 2.118 232 E HA -0.217 4.133 4.350 0.000 0.000 0.195 232 E C 2.171 178.709 176.600 -0.103 0.000 0.992 232 E CA 1.652 58.074 56.400 0.037 0.000 0.804 232 E CB -0.253 29.456 29.700 0.016 0.000 0.741 232 E HN 0.333 nan 8.360 nan 0.000 0.458 233 V N 1.312 121.099 119.914 -0.212 0.000 2.270 233 V HA -0.251 3.869 4.120 0.000 0.000 0.245 233 V C 2.377 178.404 176.094 -0.112 0.000 1.043 233 V CA 1.786 63.893 62.300 -0.322 0.000 1.014 233 V CB -0.848 30.640 31.823 -0.558 0.000 0.645 233 V HN 0.328 nan 8.190 nan 0.000 0.447 234 A N 0.458 123.195 122.820 -0.139 0.000 1.917 234 A HA -0.329 3.991 4.320 0.000 0.000 0.219 234 A C 2.084 179.422 177.584 -0.410 0.000 1.182 234 A CA 2.593 54.365 52.037 -0.441 0.000 0.633 234 A CB -0.867 17.769 19.000 -0.607 0.000 0.819 234 A HN 0.598 nan 8.150 nan 0.000 0.448 235 N N -0.686 117.805 118.700 -0.348 0.000 2.135 235 N HA -0.094 4.646 4.740 0.000 0.000 0.186 235 N C 1.729 177.174 175.510 -0.109 0.000 1.027 235 N CA 2.105 54.995 53.050 -0.267 0.000 0.849 235 N CB -0.553 37.799 38.487 -0.224 0.000 1.002 235 N HN 0.416 nan 8.380 nan 0.000 0.425 236 T N 0.973 115.519 114.554 -0.012 0.000 2.720 236 T HA -0.057 4.293 4.350 0.000 0.000 0.268 236 T C 2.010 176.753 174.700 0.072 0.000 1.037 236 T CA 1.183 63.336 62.100 0.088 0.000 1.144 236 T CB -0.240 68.791 68.868 0.273 0.000 0.864 236 T HN 0.204 nan 8.240 nan 0.000 0.444 237 I N 1.396 121.981 120.570 0.025 0.000 2.142 237 I HA -0.206 3.965 4.170 0.000 0.000 0.240 237 I C 2.474 178.550 176.117 -0.067 0.000 1.078 237 I CA 1.362 62.627 61.300 -0.058 0.000 1.343 237 I CB -0.524 37.281 38.000 -0.325 0.000 1.046 237 I HN 0.314 nan 8.210 nan 0.000 0.405 238 N N 0.827 119.420 118.700 -0.178 0.000 2.036 238 N HA -0.230 4.511 4.740 0.000 0.000 0.195 238 N C 1.567 177.055 175.510 -0.037 0.000 1.037 238 N CA 1.533 54.496 53.050 -0.144 0.000 0.855 238 N CB -0.174 38.187 38.487 -0.210 0.000 1.033 238 N HN 0.314 nan 8.380 nan 0.000 0.423 239 N N 0.452 119.135 118.700 -0.027 0.000 2.289 239 N HA -0.081 4.659 4.740 0.000 0.000 0.184 239 N C 1.014 176.526 175.510 0.004 0.000 1.016 239 N CA 0.827 53.871 53.050 -0.009 0.000 0.872 239 N CB -0.152 38.334 38.487 -0.002 0.000 0.973 239 N HN 0.254 nan 8.380 nan 0.000 0.433 240 A N -1.624 121.232 122.820 0.060 0.000 2.348 240 A HA 0.261 4.581 4.320 0.000 0.000 0.224 240 A C 0.643 178.064 177.584 -0.272 0.000 1.227 240 A CA -0.097 51.930 52.037 -0.017 0.000 0.885 240 A CB -0.019 19.009 19.000 0.047 0.000 0.933 240 A HN 0.124 nan 8.150 nan 0.000 0.506 241 F N -0.538 119.184 119.950 -0.380 0.000 2.683 241 F HA 0.366 4.893 4.527 0.000 0.000 0.306 241 F C 1.552 177.162 175.800 -0.316 0.000 1.102 241 F CA -0.136 57.531 58.000 -0.554 0.000 1.244 241 F CB 0.392 39.220 39.000 -0.287 0.000 1.029 241 F HN 0.264 nan 8.300 nan 0.000 0.545 242 G N 1.914 110.667 108.800 -0.078 0.000 2.295 242 G HA2 -0.374 3.587 3.960 0.000 0.000 0.287 242 G HA3 -0.374 3.587 3.960 0.000 0.000 0.287 242 G C 0.383 175.263 174.900 -0.033 0.000 1.055 242 G CA 0.551 45.619 45.100 -0.054 0.000 0.922 242 G HN 0.403 nan 8.290 nan 0.000 0.503 243 N N -0.549 118.132 118.700 -0.032 0.000 2.433 243 N HA 0.155 4.895 4.740 0.000 0.000 0.270 243 N C 0.530 175.996 175.510 -0.072 0.000 1.354 243 N CA -0.104 52.915 53.050 -0.051 0.000 0.889 243 N CB 0.507 38.953 38.487 -0.067 0.000 1.285 243 N HN 0.238 nan 8.380 nan 0.000 0.503 244 K N 1.134 121.500 120.400 -0.056 0.000 2.476 244 K HA -0.081 4.239 4.320 0.000 0.000 0.273 244 K C 0.025 176.585 176.600 -0.066 0.000 1.056 244 K CA 0.474 56.727 56.287 -0.057 0.000 1.150 244 K CB -0.400 32.078 32.500 -0.037 0.000 0.838 244 K HN 0.378 nan 8.250 nan 0.000 0.486 245 D N 0.208 120.557 120.400 -0.085 0.000 2.911 245 D HA -0.186 4.454 4.640 0.000 0.000 0.227 245 D C -0.196 176.049 176.300 -0.092 0.000 1.164 245 D CA 0.861 54.813 54.000 -0.081 0.000 0.782 245 D CB -0.886 39.892 40.800 -0.036 0.000 1.094 245 D HN 0.587 nan 8.370 nan 0.000 0.425 246 N N 0.887 119.515 118.700 -0.120 0.000 2.968 246 N HA 0.276 5.016 4.740 0.000 0.000 0.271 246 N C -0.682 174.723 175.510 -0.174 0.000 1.174 246 N CA 0.069 53.047 53.050 -0.121 0.000 1.096 246 N CB -0.016 38.406 38.487 -0.108 0.000 1.403 246 N HN 0.363 nan 8.380 nan 0.000 0.522 247 L N 1.950 123.078 121.223 -0.157 0.000 2.422 247 L HA 0.554 4.894 4.340 0.000 0.000 0.264 247 L C -1.529 175.272 176.870 -0.114 0.000 0.984 247 L CA -1.103 53.619 54.840 -0.197 0.000 0.819 247 L CB 2.113 44.012 42.059 -0.267 0.000 1.330 247 L HN 0.186 nan 8.230 nan 0.000 0.410 248 L N 5.007 126.160 121.223 -0.116 0.000 2.376 248 L HA 0.585 4.925 4.340 0.000 0.000 0.275 248 L C -1.208 175.624 176.870 -0.063 0.000 0.987 248 L CA -0.351 54.446 54.840 -0.072 0.000 0.828 248 L CB 1.886 43.899 42.059 -0.077 0.000 1.249 248 L HN 0.326 nan 8.230 nan 0.000 0.409 249 V N 5.362 125.270 119.914 -0.010 0.000 2.398 249 V HA 0.584 4.704 4.120 0.000 0.000 0.286 249 V C -0.494 175.596 176.094 -0.006 0.000 1.026 249 V CA -0.331 61.977 62.300 0.013 0.000 0.868 249 V CB 1.423 33.300 31.823 0.091 0.000 0.982 249 V HN 0.873 nan 8.190 nan 0.000 0.443 250 K N 5.582 125.970 120.400 -0.019 0.000 2.606 250 K HA 0.395 4.715 4.320 0.000 0.000 0.196 250 K C -0.256 176.357 176.600 0.021 0.000 1.048 250 K CA -0.417 55.865 56.287 -0.008 0.000 1.017 250 K CB 0.438 32.920 32.500 -0.030 0.000 1.413 250 K HN 0.750 nan 8.250 nan 0.000 0.568 261 S N 2.596 118.215 115.700 -0.134 0.000 2.737 261 S HA 0.794 5.264 4.470 0.000 0.000 0.269 261 S C -1.432 173.124 174.600 -0.073 0.000 1.150 261 S CA -0.486 57.672 58.200 -0.071 0.000 1.077 261 S CB 0.164 63.576 63.200 0.353 0.000 1.075 261 S HN 0.825 nan 8.310 nan 0.000 0.476 265 S N 1.128 116.902 115.700 0.123 0.000 2.741 265 S HA 0.135 4.605 4.470 0.000 0.000 0.247 265 S C 1.484 176.169 174.600 0.141 0.000 1.050 265 S CA -0.265 58.029 58.200 0.157 0.000 1.025 265 S CB 0.492 63.802 63.200 0.183 0.000 0.897 265 S HN 0.395 nan 8.310 nan 0.000 0.508 266 S N 2.937 118.704 115.700 0.111 0.000 2.359 266 S HA -0.211 4.259 4.470 0.000 0.000 0.222 266 S C 1.953 176.628 174.600 0.125 0.000 1.038 266 S CA 1.419 59.677 58.200 0.096 0.000 1.051 266 S CB -0.248 63.000 63.200 0.079 0.000 0.944 266 S HN 0.562 nan 8.310 nan 0.000 0.433 267 K N 1.123 121.615 120.400 0.153 0.000 2.032 267 K HA -0.241 4.079 4.320 0.000 0.000 0.218 267 K C 2.225 178.974 176.600 0.248 0.000 1.054 267 K CA 1.633 58.047 56.287 0.210 0.000 0.941 267 K CB -0.439 32.205 32.500 0.241 0.000 0.720 267 K HN 0.350 nan 8.250 nan 0.000 0.449 268 A N 0.731 123.708 122.820 0.262 0.000 1.969 268 A HA -0.179 4.142 4.320 0.000 0.000 0.218 268 A C 1.942 179.624 177.584 0.163 0.000 1.169 268 A CA 1.840 53.983 52.037 0.176 0.000 0.635 268 A CB -0.389 18.745 19.000 0.222 0.000 0.810 268 A HN 0.297 nan 8.150 nan 0.000 0.445 269 K N 0.343 120.834 120.400 0.151 0.000 2.057 269 K HA -0.157 4.163 4.320 0.000 0.000 0.207 269 K C 1.957 178.604 176.600 0.078 0.000 1.049 269 K CA 2.054 58.394 56.287 0.088 0.000 0.931 269 K CB -0.187 32.345 32.500 0.053 0.000 0.714 269 K HN 0.634 nan 8.250 nan 0.000 0.440 270 E N -0.738 119.514 120.200 0.088 0.000 2.042 270 E HA -0.079 4.271 4.350 0.000 0.000 0.189 270 E C 1.664 178.310 176.600 0.077 0.000 0.974 270 E CA 0.559 57.006 56.400 0.078 0.000 0.806 270 E CB 0.087 29.835 29.700 0.080 0.000 0.769 270 E HN 0.138 nan 8.360 nan 0.000 0.451 271 L N 0.582 121.855 121.223 0.084 0.000 2.131 271 L HA -0.053 4.287 4.340 0.000 0.000 0.206 271 L C 2.147 179.007 176.870 -0.017 0.000 1.087 271 L CA 0.916 55.791 54.840 0.058 0.000 0.767 271 L CB -0.734 41.408 42.059 0.139 0.000 0.917 271 L HN 0.264 nan 8.230 nan 0.000 0.441 272 L N -0.568 120.623 121.223 -0.053 0.000 2.607 272 L HA 0.135 4.475 4.340 0.000 0.000 0.228 272 L C 0.019 176.995 176.870 0.177 0.000 1.123 272 L CA 0.040 54.863 54.840 -0.028 0.000 0.890 272 L CB -0.509 41.446 42.059 -0.175 0.000 1.103 272 L HN 0.203 nan 8.230 nan 0.000 0.468 273 D N -0.116 120.374 120.400 0.150 0.000 2.697 273 D HA -0.297 4.343 4.640 0.000 0.000 0.238 273 D C -0.261 176.154 176.300 0.193 0.000 1.152 273 D CA 0.816 54.921 54.000 0.176 0.000 0.666 273 D CB -1.171 39.754 40.800 0.207 0.000 1.037 273 D HN 0.185 nan 8.370 nan 0.000 0.423 274 F N 0.806 120.715 119.950 -0.068 0.000 2.540 274 F HA 0.553 5.080 4.527 0.000 0.000 0.317 274 F C -0.456 175.246 175.800 -0.165 0.000 1.104 274 F CA -0.414 57.436 58.000 -0.249 0.000 0.913 274 F CB 1.767 40.638 39.000 -0.216 0.000 1.170 274 F HN -0.037 nan 8.300 nan 0.000 0.450 275 S N 1.726 116.551 115.700 -1.458 0.000 2.596 275 S HA 0.641 5.111 4.470 0.000 0.000 0.270 275 S C -0.875 173.036 174.600 -1.148 0.000 1.155 275 S CA -0.702 56.801 58.200 -1.163 0.000 0.827 275 S CB 1.179 64.097 63.200 -0.470 0.000 1.130 275 S HN 0.849 nan 8.310 nan 0.000 0.467 276 T N -0.229 113.982 114.554 -0.572 0.000 2.899 276 T HA 0.431 4.781 4.350 0.000 0.000 0.295 276 T C -0.246 174.393 174.700 -0.102 0.000 1.033 276 T CA -0.331 61.650 62.100 -0.199 0.000 1.084 276 T CB 0.467 69.362 68.868 0.045 0.000 0.979 276 T HN 0.568 nan 8.240 nan 0.000 0.532 277 D N -0.277 120.139 120.400 0.028 0.000 2.323 277 D HA 0.125 4.766 4.640 0.000 0.000 0.218 277 D C -0.034 176.218 176.300 -0.080 0.000 0.973 277 D CA 0.777 54.744 54.000 -0.055 0.000 0.890 277 D CB 0.078 40.829 40.800 -0.081 0.000 1.011 277 D HN 0.577 nan 8.370 nan 0.000 0.499 278 Y N 1.114 121.495 120.300 0.135 0.000 2.403 278 Y HA 0.305 4.855 4.550 0.000 0.000 0.323 278 Y C 0.784 176.789 175.900 0.175 0.000 1.226 278 Y CA -1.016 57.188 58.100 0.172 0.000 1.235 278 Y CB 0.887 39.521 38.460 0.291 0.000 1.248 278 Y HN -0.132 nan 8.280 nan 0.000 0.489 279 N N -0.179 118.720 118.700 0.332 0.000 2.381 279 N HA 0.187 4.927 4.740 0.000 0.000 0.294 279 N C 0.032 175.745 175.510 0.338 0.000 1.216 279 N CA -0.901 52.330 53.050 0.302 0.000 0.803 279 N CB 0.269 38.874 38.487 0.197 0.000 1.372 279 N HN 0.601 nan 8.380 nan 0.000 0.500 280 F N 0.684 120.752 119.950 0.197 0.000 2.065 280 F HA -0.200 4.327 4.527 0.000 0.000 0.298 280 F C 2.251 178.110 175.800 0.097 0.000 1.112 280 F CA 2.644 60.724 58.000 0.133 0.000 1.212 280 F CB -0.346 38.648 39.000 -0.011 0.000 0.975 280 F HN 0.685 nan 8.300 nan 0.000 0.476 281 A N -0.722 122.187 122.820 0.148 0.000 1.908 281 A HA -0.211 4.109 4.320 0.000 0.000 0.218 281 A C 2.106 179.697 177.584 0.012 0.000 1.181 281 A CA 2.372 54.442 52.037 0.054 0.000 0.627 281 A CB -1.379 17.682 19.000 0.101 0.000 0.818 281 A HN 0.473 nan 8.150 nan 0.000 0.445 282 T N 0.047 114.642 114.554 0.069 0.000 2.857 282 T HA 0.126 4.476 4.350 0.000 0.000 0.266 282 T C 2.170 176.923 174.700 0.088 0.000 1.048 282 T CA 1.201 63.363 62.100 0.103 0.000 1.139 282 T CB -0.347 68.612 68.868 0.151 0.000 0.874 282 T HN 0.570 nan 8.240 nan 0.000 0.455 283 A N 1.033 123.833 122.820 -0.033 0.000 1.969 283 A HA 0.025 4.345 4.320 0.000 0.000 0.218 283 A C 2.522 179.848 177.584 -0.431 0.000 1.169 283 A CA 0.985 52.692 52.037 -0.551 0.000 0.635 283 A CB -0.827 17.628 19.000 -0.910 0.000 0.810 283 A HN 0.356 nan 8.150 nan 0.000 0.445 284 V N 0.233 119.984 119.914 -0.271 0.000 2.323 284 V HA -0.223 3.897 4.120 0.000 0.000 0.244 284 V C 2.241 178.329 176.094 -0.009 0.000 1.041 284 V CA 2.073 64.299 62.300 -0.124 0.000 1.025 284 V CB -0.878 30.841 31.823 -0.174 0.000 0.656 284 V HN 0.672 nan 8.190 nan 0.000 0.451 285 E N -0.093 120.093 120.200 -0.023 0.000 2.267 285 E HA -0.260 4.090 4.350 0.000 0.000 0.197 285 E C 2.100 178.694 176.600 -0.011 0.000 0.998 285 E CA 1.265 57.660 56.400 -0.008 0.000 0.830 285 E CB -0.052 29.653 29.700 0.008 0.000 0.751 285 E HN 0.658 nan 8.360 nan 0.000 0.491 286 E N 0.513 120.697 120.200 -0.026 0.000 2.102 286 E HA -0.055 4.295 4.350 0.000 0.000 0.190 286 E C 2.004 178.578 176.600 -0.044 0.000 0.971 286 E CA 0.281 56.670 56.400 -0.017 0.000 0.821 286 E CB 0.159 29.878 29.700 0.032 0.000 0.777 286 E HN 0.230 nan 8.360 nan 0.000 0.460 287 I N 0.789 121.336 120.570 -0.039 0.000 2.493 287 I HA -0.252 3.918 4.170 0.000 0.000 0.254 287 I C 2.551 178.691 176.117 0.038 0.000 1.160 287 I CA 0.923 62.234 61.300 0.017 0.000 1.445 287 I CB -0.428 37.499 38.000 -0.122 0.000 1.086 287 I HN 0.276 nan 8.210 nan 0.000 0.433 288 H N 1.235 120.191 119.070 -0.190 0.000 2.284 288 H HA -0.142 4.414 4.556 0.000 0.000 0.304 288 H C 2.316 177.533 175.328 -0.185 0.000 1.069 288 H CA 1.476 57.273 56.048 -0.418 0.000 1.327 288 H CB 0.167 29.392 29.762 -0.896 0.000 1.387 288 H HN 0.107 nan 8.280 nan 0.000 0.498 289 L N 1.373 122.401 121.223 -0.325 0.000 2.081 289 L HA -0.153 4.187 4.340 0.000 0.000 0.212 289 L C 1.597 178.328 176.870 -0.231 0.000 1.080 289 L CA 1.003 55.660 54.840 -0.304 0.000 0.754 289 L CB -0.755 41.198 42.059 -0.176 0.000 0.893 289 L HN 0.215 nan 8.230 nan 0.000 0.433 293 G N 1.738 110.559 108.800 0.035 0.000 3.164 293 G HA2 0.623 4.583 3.960 0.000 0.000 0.312 293 G HA3 0.623 4.583 3.960 0.000 0.000 0.312 293 G C -0.872 174.066 174.900 0.064 0.000 1.530 293 G CA 0.014 45.135 45.100 0.035 0.000 1.079 293 G HN -0.046 nan 8.290 nan 0.000 0.527 294 L N 1.177 122.450 121.223 0.083 0.000 2.523 294 L HA 0.380 4.720 4.340 0.000 0.000 0.315 294 L C 0.245 177.156 176.870 0.068 0.000 0.678 294 L CA 0.526 55.413 54.840 0.078 0.000 1.156 294 L CB -0.012 42.084 42.059 0.063 0.000 1.712 294 L HN 0.559 nan 8.230 nan 0.000 0.336 295 D N -0.781 119.663 120.400 0.073 0.000 4.783 295 D HA -0.171 4.469 4.640 0.000 0.000 0.147 295 D C -1.034 175.306 176.300 0.067 0.000 0.672 295 D CA 2.018 56.056 54.000 0.064 0.000 1.358 295 D CB -0.663 40.170 40.800 0.055 0.000 0.855 295 D HN 0.824 nan 8.370 nan 0.000 0.544 296 D N -0.714 119.713 120.400 0.046 0.000 2.936 296 D HA 0.511 5.151 4.640 0.000 0.000 0.238 296 D C -1.381 174.920 176.300 0.001 0.000 1.248 296 D CA -0.582 53.445 54.000 0.046 0.000 0.903 296 D CB 1.844 42.674 40.800 0.050 0.000 1.544 296 D HN 0.276 nan 8.370 nan 0.000 0.543 297 V N 2.246 122.164 119.914 0.007 0.000 2.320 297 V HA 0.577 4.697 4.120 0.000 0.000 0.268 297 V C -2.452 173.688 176.094 0.076 0.000 1.021 297 V CA -1.652 60.613 62.300 -0.058 0.000 0.813 297 V CB 0.361 31.950 31.823 -0.391 0.000 1.054 297 V HN 0.379 nan 8.190 nan 0.000 0.444 302 W N -0.638 120.524 121.300 -0.230 0.000 3.038 302 W HA 0.746 5.406 4.660 0.000 0.000 0.347 302 W C -0.885 175.363 176.519 -0.452 0.000 1.219 302 W CA -0.385 56.837 57.345 -0.205 0.000 1.142 302 W CB 1.349 30.758 29.460 -0.085 0.000 1.484 302 W HN -0.302 nan 8.180 nan 0.000 0.586 303 Y N 0.000 120.526 120.300 0.376 0.000 2.660 303 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 303 Y CA 0.000 58.221 58.100 0.202 0.000 1.940 303 Y CB 0.000 38.538 38.460 0.131 0.000 1.050 303 Y HN 0.000 nan 8.280 nan 0.000 0.758