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_A 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 HLYGFNEXXN YXINRFFRQA FHGEQLTLHA NSVAKREFLY DATA SEQUENCE AKDAAKSVIY ALKQEKVSGT FNIGSGDALT NYEVANTINN AFGNKDNLLV DATA SEQUENCE KNPNANEGIH SSYXDSSKAK ELLDFSTDYN FATAVEEIHL LXRG 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 0.000 174.595 174.600 -0.008 0.000 1.055 0 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 0 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 1 L N 4.317 125.534 121.223 -0.010 0.000 2.326 1 L HA 0.511 4.851 4.340 0.000 0.000 0.278 1 L C 0.459 177.322 176.870 -0.011 0.000 1.092 1 L CA -0.577 54.257 54.840 -0.010 0.000 0.810 1 L CB 1.028 43.080 42.059 -0.012 0.000 1.153 1 L HN 0.561 nan 8.230 nan 0.000 0.439 2 K N 4.253 124.647 120.400 -0.010 0.000 2.262 2 K HA 0.506 4.826 4.320 0.000 0.000 0.282 2 K C -0.783 175.810 176.600 -0.012 0.000 1.066 2 K CA -0.201 56.079 56.287 -0.012 0.000 0.901 2 K CB 1.035 33.530 32.500 -0.008 0.000 1.089 2 K HN 0.440 nan 8.250 nan 0.000 0.476 3 I N 2.851 123.408 120.570 -0.021 0.000 2.362 3 I HA 0.248 4.418 4.170 0.000 0.000 0.289 3 I C -0.025 176.082 176.117 -0.018 0.000 0.994 3 I CA -0.725 60.567 61.300 -0.014 0.000 1.158 3 I CB 1.806 39.795 38.000 -0.018 0.000 1.315 3 I HN 0.564 nan 8.210 nan 0.000 0.451 4 A N 6.651 129.474 122.820 0.005 0.000 2.328 4 A HA 0.643 4.963 4.320 0.000 0.000 0.284 4 A C -0.321 177.286 177.584 0.037 0.000 1.160 4 A CA -0.348 51.697 52.037 0.013 0.000 0.818 4 A CB 0.613 19.629 19.000 0.028 0.000 1.087 4 A HN 0.492 nan 8.150 nan 0.000 0.504 5 V N 3.834 123.764 119.914 0.027 0.000 2.304 5 V HA 0.291 4.411 4.120 0.000 0.000 0.278 5 V C 0.772 176.933 176.094 0.113 0.000 1.018 5 V CA -0.164 62.169 62.300 0.055 0.000 0.814 5 V CB 0.772 32.591 31.823 -0.008 0.000 1.021 5 V HN 1.074 nan 8.190 nan 0.000 0.440 6 T N 1.181 115.854 114.554 0.198 0.000 2.932 6 T HA 0.410 4.760 4.350 0.000 0.000 0.312 6 T C 1.261 176.085 174.700 0.206 0.000 1.071 6 T CA 0.556 62.829 62.100 0.288 0.000 1.128 6 T CB 1.112 70.244 68.868 0.441 0.000 0.984 6 T HN 1.913 nan 8.240 nan 0.000 0.549 7 G N 1.632 110.556 108.800 0.206 0.000 2.321 7 G HA2 -0.188 3.772 3.960 0.000 0.000 0.287 7 G HA3 -0.188 3.772 3.960 0.000 0.000 0.287 7 G C 1.039 176.005 174.900 0.112 0.000 1.018 7 G CA 0.385 45.565 45.100 0.133 0.000 0.855 7 G HN 1.481 nan 8.290 nan 0.000 0.507 8 G N -0.376 108.496 108.800 0.119 0.000 2.448 8 G HA2 0.006 3.966 3.960 0.000 0.000 0.219 8 G HA3 0.006 3.966 3.960 0.000 0.000 0.219 8 G C 1.730 176.677 174.900 0.079 0.000 1.127 8 G CA 1.950 47.088 45.100 0.063 0.000 0.766 8 G HN 1.295 nan 8.290 nan 0.000 0.552 9 T N -1.278 113.361 114.554 0.141 0.000 3.100 9 T HA 0.349 4.699 4.350 0.000 0.000 0.253 9 T C 1.576 176.351 174.700 0.125 0.000 1.118 9 T CA 0.326 62.525 62.100 0.165 0.000 1.058 9 T CB 0.227 69.218 68.868 0.205 0.000 0.953 9 T HN 0.288 nan 8.240 nan 0.000 0.515 10 G N 0.543 109.409 108.800 0.111 0.000 2.647 10 G HA2 0.318 4.278 3.960 0.000 0.000 0.271 10 G HA3 0.318 4.278 3.960 0.000 0.000 0.271 10 G C 0.325 175.319 174.900 0.157 0.000 1.300 10 G CA -0.363 44.812 45.100 0.125 0.000 0.997 10 G HN 0.163 nan 8.290 nan 0.000 0.533 11 F N -0.366 119.610 119.950 0.044 0.000 2.060 11 F HA 0.015 4.542 4.527 0.000 0.000 0.295 11 F C 2.392 178.273 175.800 0.136 0.000 1.120 11 F CA 1.411 59.459 58.000 0.080 0.000 1.205 11 F CB -0.391 38.641 39.000 0.053 0.000 0.986 11 F HN 0.242 nan 8.300 nan 0.000 0.470 12 L N 0.131 121.314 121.223 -0.067 0.000 1.989 12 L HA -0.157 4.183 4.340 0.000 0.000 0.211 12 L C 2.609 179.417 176.870 -0.103 0.000 1.071 12 L CA 1.951 56.665 54.840 -0.210 0.000 0.749 12 L CB -1.518 40.437 42.059 -0.173 0.000 0.890 12 L HN 0.418 nan 8.230 nan 0.000 0.431 13 G N -0.853 107.926 108.800 -0.034 0.000 2.606 13 G HA2 -0.368 3.592 3.960 0.000 0.000 0.221 13 G HA3 -0.368 3.592 3.960 0.000 0.000 0.221 13 G C 1.367 176.238 174.900 -0.048 0.000 1.152 13 G CA 1.059 46.146 45.100 -0.021 0.000 0.765 13 G HN 0.532 nan 8.290 nan 0.000 0.595 14 Q N -0.907 118.866 119.800 -0.045 0.000 2.124 14 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 14 Q C 2.382 178.277 176.000 -0.175 0.000 0.977 14 Q CA 1.315 57.062 55.803 -0.094 0.000 0.850 14 Q CB -0.245 28.440 28.738 -0.088 0.000 0.901 14 Q HN 0.693 nan 8.270 nan 0.000 0.429 15 Y N -0.159 120.001 120.300 -0.233 0.000 2.145 15 Y HA -0.238 4.312 4.550 0.000 0.000 0.286 15 Y C 2.372 178.156 175.900 -0.193 0.000 1.145 15 Y CA 1.029 58.982 58.100 -0.245 0.000 1.148 15 Y CB -0.286 37.951 38.460 -0.371 0.000 0.981 15 Y HN -0.092 nan 8.280 nan 0.000 0.507 16 V N -1.195 118.703 119.914 -0.027 0.000 2.427 16 V HA -0.247 3.873 4.120 0.000 0.000 0.248 16 V C 2.180 178.216 176.094 -0.097 0.000 1.051 16 V CA 1.413 63.679 62.300 -0.057 0.000 1.048 16 V CB -0.652 31.138 31.823 -0.055 0.000 0.666 16 V HN 0.233 nan 8.190 nan 0.000 0.456 17 V N 1.063 120.883 119.914 -0.157 0.000 2.295 17 V HA -0.287 3.833 4.120 0.000 0.000 0.246 17 V C 2.542 178.448 176.094 -0.314 0.000 1.049 17 V CA 2.472 64.596 62.300 -0.293 0.000 1.024 17 V CB -0.651 30.908 31.823 -0.439 0.000 0.648 17 V HN 0.886 nan 8.190 nan 0.000 0.447 18 E N -0.508 119.563 120.200 -0.215 0.000 2.152 18 E HA -0.143 4.207 4.350 0.000 0.000 0.192 18 E C 2.132 178.698 176.600 -0.057 0.000 0.983 18 E CA 1.413 57.746 56.400 -0.111 0.000 0.818 18 E CB -0.414 29.264 29.700 -0.038 0.000 0.758 18 E HN 0.445 nan 8.360 nan 0.000 0.467 19 S N 0.854 116.525 115.700 -0.047 0.000 2.383 19 S HA -0.119 4.351 4.470 0.000 0.000 0.229 19 S C 1.901 176.494 174.600 -0.012 0.000 1.030 19 S CA 1.243 59.440 58.200 -0.005 0.000 1.002 19 S CB -0.285 62.923 63.200 0.013 0.000 0.829 19 S HN 0.275 nan 8.310 nan 0.000 0.467 20 I N 1.342 121.882 120.570 -0.049 0.000 2.142 20 I HA -0.221 3.949 4.170 0.000 0.000 0.240 20 I C 2.566 178.657 176.117 -0.043 0.000 1.078 20 I CA 1.308 62.578 61.300 -0.050 0.000 1.343 20 I CB -0.293 37.657 38.000 -0.083 0.000 1.046 20 I HN 0.250 nan 8.210 nan 0.000 0.405 21 K N 0.960 121.323 120.400 -0.062 0.000 2.063 21 K HA -0.222 4.098 4.320 0.000 0.000 0.208 21 K C 1.803 178.411 176.600 0.013 0.000 1.048 21 K CA 1.747 58.028 56.287 -0.011 0.000 0.928 21 K CB -0.090 32.432 32.500 0.037 0.000 0.713 21 K HN 0.260 nan 8.250 nan 0.000 0.442 22 N N 1.328 120.036 118.700 0.014 0.000 2.381 22 N HA -0.143 4.597 4.740 0.000 0.000 0.182 22 N C 0.947 176.469 175.510 0.020 0.000 1.025 22 N CA 1.187 54.252 53.050 0.024 0.000 0.888 22 N CB -0.248 38.257 38.487 0.030 0.000 0.965 22 N HN 0.325 nan 8.380 nan 0.000 0.438 23 D N -1.019 119.389 120.400 0.012 0.000 2.355 23 D HA 0.092 4.732 4.640 0.000 0.000 0.218 23 D C 1.223 177.522 176.300 -0.001 0.000 1.004 23 D CA 0.780 54.784 54.000 0.007 0.000 0.880 23 D CB -0.003 40.799 40.800 0.002 0.000 0.911 23 D HN 0.322 nan 8.370 nan 0.000 0.528 24 G N -0.344 108.457 108.800 0.002 0.000 2.232 24 G HA2 -0.247 3.713 3.960 0.000 0.000 0.226 24 G HA3 -0.247 3.713 3.960 0.000 0.000 0.226 24 G C 0.536 175.434 174.900 -0.003 0.000 0.996 24 G CA -0.122 44.979 45.100 0.001 0.000 0.626 24 G HN 0.277 nan 8.290 nan 0.000 0.509 25 N N 0.556 119.251 118.700 -0.009 0.000 2.364 25 N HA 0.508 5.248 4.740 0.000 0.000 0.264 25 N C -0.321 175.179 175.510 -0.017 0.000 1.263 25 N CA 0.664 53.706 53.050 -0.014 0.000 0.959 25 N CB 0.566 39.041 38.487 -0.020 0.000 1.204 25 N HN 0.155 nan 8.380 nan 0.000 0.550 26 T N 2.430 116.971 114.554 -0.021 0.000 2.788 26 T HA 0.385 4.735 4.350 0.000 0.000 0.296 26 T C -2.533 172.134 174.700 -0.055 0.000 1.009 26 T CA -1.240 60.846 62.100 -0.023 0.000 0.949 26 T CB 1.629 70.492 68.868 -0.008 0.000 0.946 26 T HN 0.264 nan 8.240 nan 0.000 0.453 27 P HA 0.449 nan 4.420 nan 0.000 0.280 27 P C -0.718 176.496 177.300 -0.144 0.000 1.244 27 P CA -0.454 62.541 63.100 -0.174 0.000 0.784 27 P CB 0.613 32.087 31.700 -0.376 0.000 0.913 28 I N 4.187 124.688 120.570 -0.116 0.000 2.466 28 I HA 0.248 4.418 4.170 0.000 0.000 0.279 28 I C -0.150 175.907 176.117 -0.099 0.000 1.033 28 I CA -0.813 60.431 61.300 -0.094 0.000 1.123 28 I CB 0.918 38.893 38.000 -0.041 0.000 1.237 28 I HN 0.163 nan 8.210 nan 0.000 0.460 29 I N 7.124 127.589 120.570 -0.175 0.000 2.505 29 I HA 0.028 4.198 4.170 0.000 0.000 0.287 29 I C -0.223 175.905 176.117 0.018 0.000 1.104 29 I CA 0.156 61.382 61.300 -0.123 0.000 1.387 29 I CB 0.258 38.078 38.000 -0.300 0.000 1.404 29 I HN 0.301 nan 8.210 nan 0.000 0.528 30 L N 6.677 127.943 121.223 0.071 0.000 2.292 30 L HA 0.604 4.944 4.340 0.000 0.000 0.284 30 L C 0.286 177.275 176.870 0.199 0.000 1.065 30 L CA 0.295 55.195 54.840 0.101 0.000 0.806 30 L CB 1.383 43.492 42.059 0.083 0.000 1.175 30 L HN 0.658 nan 8.230 nan 0.000 0.431 31 T N 2.447 117.108 114.554 0.177 0.000 2.853 31 T HA 0.369 4.719 4.350 0.000 0.000 0.311 31 T C 0.837 175.648 174.700 0.185 0.000 1.307 31 T CA -0.578 61.664 62.100 0.236 0.000 1.019 31 T CB 1.100 70.101 68.868 0.222 0.000 1.264 31 T HN 0.642 nan 8.240 nan 0.000 0.497 32 R N 1.005 121.651 120.500 0.244 0.000 2.236 32 R HA 0.199 4.539 4.340 0.000 0.000 0.208 32 R C 0.201 176.559 176.300 0.097 0.000 1.036 32 R CA 0.729 56.940 56.100 0.185 0.000 1.001 32 R CB 0.044 30.473 30.300 0.216 0.000 0.896 32 R HN 0.762 nan 8.270 nan 0.000 0.464 33 S N -0.560 115.190 115.700 0.084 0.000 2.614 33 S HA 0.400 4.870 4.470 0.000 0.000 0.280 33 S C -0.994 173.614 174.600 0.015 0.000 1.111 33 S CA -1.232 56.992 58.200 0.041 0.000 0.847 33 S CB 0.896 64.116 63.200 0.033 0.000 1.079 33 S HN 0.137 nan 8.310 nan 0.000 0.452 34 I N -0.322 120.231 120.570 -0.028 0.000 2.769 34 I HA 0.990 5.160 4.170 0.000 0.000 0.298 34 I C 0.291 176.363 176.117 -0.075 0.000 1.128 34 I CA -0.847 60.402 61.300 -0.085 0.000 1.031 34 I CB 1.967 39.844 38.000 -0.205 0.000 1.235 34 I HN 1.098 nan 8.210 nan 0.000 0.423 42 Y N 1.939 122.238 120.300 -0.003 0.000 2.300 42 Y HA 0.358 4.908 4.550 0.000 0.000 0.328 42 Y C 1.182 177.005 175.900 -0.129 0.000 1.270 42 Y CA -0.934 57.090 58.100 -0.127 0.000 1.352 42 Y CB 0.337 38.623 38.460 -0.290 0.000 1.286 42 Y HN -0.205 nan 8.280 nan 0.000 0.536 43 E N 1.276 121.503 120.200 0.044 0.000 2.299 43 E HA 0.131 4.481 4.350 0.000 0.000 0.272 43 E C -1.806 174.745 176.600 -0.081 0.000 1.043 43 E CA -0.102 56.314 56.400 0.027 0.000 0.895 43 E CB 0.097 29.812 29.700 0.025 0.000 1.011 43 E HN 0.474 nan 8.360 nan 0.000 0.432 44 Y N 3.575 123.917 120.300 0.071 0.000 2.323 44 Y HA 0.401 4.951 4.550 0.000 0.000 0.331 44 Y C 0.239 176.157 175.900 0.030 0.000 1.092 44 Y CA -0.671 57.462 58.100 0.056 0.000 1.150 44 Y CB 1.514 40.007 38.460 0.056 0.000 1.200 44 Y HN 0.395 nan 8.280 nan 0.000 0.472 45 R N 2.080 122.671 120.500 0.151 0.000 2.451 45 R HA 0.507 4.847 4.340 0.000 0.000 0.307 45 R C -1.476 174.856 176.300 0.054 0.000 0.965 45 R CA -0.772 55.373 56.100 0.075 0.000 0.865 45 R CB 1.684 31.999 30.300 0.024 0.000 1.174 45 R HN 0.427 nan 8.270 nan 0.000 0.455 46 V N 2.201 122.139 119.914 0.039 0.000 2.614 46 V HA 0.273 4.393 4.120 0.000 0.000 0.291 46 V C 0.295 176.357 176.094 -0.054 0.000 1.049 46 V CA 0.207 62.515 62.300 0.013 0.000 1.038 46 V CB 1.456 33.290 31.823 0.019 0.000 0.980 46 V HN 0.765 nan 8.190 nan 0.000 0.481 47 S N 1.534 117.162 115.700 -0.119 0.000 2.618 47 S HA 0.493 4.963 4.470 0.000 0.000 0.277 47 S C -0.289 174.192 174.600 -0.199 0.000 1.138 47 S CA -0.380 57.677 58.200 -0.239 0.000 0.844 47 S CB 2.001 64.911 63.200 -0.483 0.000 1.127 47 S HN 0.913 nan 8.310 nan 0.000 0.474 48 D N 0.582 120.897 120.400 -0.141 0.000 2.440 48 D HA 0.118 4.758 4.640 0.000 0.000 0.216 48 D C -0.119 176.253 176.300 0.120 0.000 1.150 48 D CA -0.142 53.872 54.000 0.024 0.000 0.832 48 D CB -0.738 40.080 40.800 0.030 0.000 0.992 48 D HN 0.582 nan 8.370 nan 0.000 0.502 49 Y N 0.420 120.732 120.300 0.020 0.000 3.721 49 Y HA -0.287 4.263 4.550 0.000 0.000 0.218 49 Y C 0.526 176.426 175.900 -0.000 0.000 1.188 49 Y CA 0.861 58.967 58.100 0.009 0.000 1.607 49 Y CB -2.708 35.763 38.460 0.018 0.000 1.496 49 Y HN 0.243 nan 8.280 nan 0.000 0.626 50 T N -2.892 111.703 114.554 0.067 0.000 2.922 50 T HA 0.446 4.796 4.350 0.000 0.000 0.285 50 T C 1.200 175.916 174.700 0.028 0.000 1.005 50 T CA -0.499 61.630 62.100 0.048 0.000 1.061 50 T CB 1.901 70.788 68.868 0.031 0.000 1.007 50 T HN 0.320 nan 8.240 nan 0.000 0.502 51 L N 1.069 122.310 121.223 0.029 0.000 1.990 51 L HA -0.164 4.176 4.340 0.000 0.000 0.213 51 L C 3.041 179.925 176.870 0.023 0.000 1.072 51 L CA 2.135 56.992 54.840 0.029 0.000 0.755 51 L CB -0.467 41.614 42.059 0.036 0.000 0.889 51 L HN 0.957 nan 8.230 nan 0.000 0.432 52 E N -0.707 119.504 120.200 0.020 0.000 2.204 52 E HA -0.306 4.044 4.350 0.000 0.000 0.195 52 E C 1.420 178.023 176.600 0.004 0.000 0.990 52 E CA 1.845 58.255 56.400 0.015 0.000 0.821 52 E CB -0.418 29.290 29.700 0.015 0.000 0.750 52 E HN 0.601 nan 8.360 nan 0.000 0.477 53 D N 0.685 121.081 120.400 -0.006 0.000 2.162 53 D HA 0.018 4.658 4.640 0.000 0.000 0.205 53 D C 2.257 178.533 176.300 -0.039 0.000 0.964 53 D CA 0.613 54.598 54.000 -0.025 0.000 0.847 53 D CB -0.012 40.763 40.800 -0.041 0.000 0.988 53 D HN 0.153 nan 8.370 nan 0.000 0.480 54 L N 0.309 121.507 121.223 -0.041 0.000 2.083 54 L HA -0.094 4.246 4.340 0.000 0.000 0.209 54 L C 2.495 179.357 176.870 -0.013 0.000 1.083 54 L CA 0.566 55.379 54.840 -0.046 0.000 0.752 54 L CB -0.374 41.666 42.059 -0.030 0.000 0.899 54 L HN 0.143 nan 8.230 nan 0.000 0.433 55 I N 0.396 120.970 120.570 0.006 0.000 2.143 55 I HA -0.424 3.746 4.170 0.000 0.000 0.245 55 I C 1.921 178.041 176.117 0.006 0.000 1.068 55 I CA 2.097 63.407 61.300 0.017 0.000 1.326 55 I CB -0.362 37.653 38.000 0.025 0.000 1.028 55 I HN 0.431 nan 8.210 nan 0.000 0.412 56 N N -0.536 118.162 118.700 -0.004 0.000 2.333 56 N HA -0.119 4.621 4.740 0.000 0.000 0.178 56 N C 1.543 177.045 175.510 -0.012 0.000 1.018 56 N CA 0.366 53.412 53.050 -0.006 0.000 0.882 56 N CB 0.099 38.582 38.487 -0.007 0.000 0.984 56 N HN 0.287 nan 8.380 nan 0.000 0.434 57 Q N 0.322 120.107 119.800 -0.025 0.000 2.488 57 Q HA 0.064 4.404 4.340 0.000 0.000 0.211 57 Q C 1.053 177.042 176.000 -0.017 0.000 0.967 57 Q CA 0.668 56.453 55.803 -0.030 0.000 0.926 57 Q CB 0.293 28.992 28.738 -0.065 0.000 0.992 57 Q HN 0.499 nan 8.270 nan 0.000 0.506 58 L N 1.020 122.239 121.223 -0.008 0.000 2.906 58 L HA 0.092 4.432 4.340 0.000 0.000 0.255 58 L C 1.106 177.978 176.870 0.004 0.000 1.166 58 L CA -0.060 54.782 54.840 0.003 0.000 0.977 58 L CB 0.027 42.095 42.059 0.014 0.000 1.313 58 L HN 0.144 nan 8.230 nan 0.000 0.549 59 N N -0.145 118.555 118.700 0.000 0.000 2.573 59 N HA -0.174 4.566 4.740 0.000 0.000 0.187 59 N C 0.618 176.126 175.510 -0.002 0.000 1.107 59 N CA 1.197 54.246 53.050 -0.001 0.000 0.918 59 N CB -0.165 38.321 38.487 -0.001 0.000 0.966 59 N HN 0.393 nan 8.380 nan 0.000 0.448 60 D N -1.319 119.081 120.400 -0.001 0.000 2.620 60 D HA 0.148 4.788 4.640 0.000 0.000 0.260 60 D C -0.698 175.601 176.300 -0.002 0.000 1.367 60 D CA -0.600 53.398 54.000 -0.002 0.000 0.805 60 D CB -0.319 40.480 40.800 -0.001 0.000 1.096 60 D HN -0.035 nan 8.370 nan 0.000 0.488 61 V N 0.942 120.857 119.914 0.000 0.000 2.532 61 V HA 0.210 4.330 4.120 0.000 0.000 0.295 61 V C 0.606 176.701 176.094 0.003 0.000 1.041 61 V CA -0.424 61.877 62.300 0.003 0.000 0.926 61 V CB 2.153 33.980 31.823 0.008 0.000 0.992 61 V HN 0.027 nan 8.190 nan 0.000 0.457 62 D N 2.366 122.767 120.400 0.002 0.000 2.323 62 D HA 0.289 4.929 4.640 0.000 0.000 0.218 62 D C 0.451 176.755 176.300 0.006 0.000 0.973 62 D CA 0.901 54.901 54.000 0.001 0.000 0.890 62 D CB 1.129 41.927 40.800 -0.003 0.000 1.011 62 D HN 0.615 nan 8.370 nan 0.000 0.499 63 A N 0.245 123.072 122.820 0.012 0.000 2.566 63 A HA 0.622 4.942 4.320 0.000 0.000 0.292 63 A C -1.286 176.319 177.584 0.036 0.000 1.112 63 A CA -0.505 51.545 52.037 0.021 0.000 0.707 63 A CB 2.086 21.096 19.000 0.016 0.000 1.302 63 A HN -0.098 nan 8.150 nan 0.000 0.409 64 V N 0.708 120.656 119.914 0.057 0.000 2.577 64 V HA 0.475 4.595 4.120 0.000 0.000 0.303 64 V C -0.735 175.431 176.094 0.120 0.000 1.042 64 V CA -0.554 61.799 62.300 0.088 0.000 0.872 64 V CB 1.745 33.633 31.823 0.109 0.000 0.998 64 V HN 0.707 nan 8.190 nan 0.000 0.423 65 V N 3.848 123.836 119.914 0.123 0.000 2.350 65 V HA 0.336 4.456 4.120 0.000 0.000 0.276 65 V C -0.285 175.952 176.094 0.238 0.000 1.028 65 V CA -0.591 61.800 62.300 0.152 0.000 0.860 65 V CB 1.104 32.982 31.823 0.091 0.000 0.990 65 V HN 0.894 nan 8.190 nan 0.000 0.453 66 H N 5.564 124.738 119.070 0.172 0.000 2.746 66 H HA 0.466 5.022 4.556 0.000 0.000 0.269 66 H C 0.184 175.587 175.328 0.126 0.000 1.248 66 H CA -0.630 55.542 56.048 0.206 0.000 1.258 66 H CB 0.643 30.623 29.762 0.363 0.000 1.441 66 H HN 0.599 nan 8.280 nan 0.000 0.508 67 L N 2.743 124.001 121.223 0.059 0.000 2.575 67 L HA 0.401 4.741 4.340 0.000 0.000 0.228 67 L C 1.146 177.956 176.870 -0.099 0.000 1.075 67 L CA 0.081 54.883 54.840 -0.063 0.000 0.867 67 L CB 0.010 42.076 42.059 0.011 0.000 1.097 67 L HN 0.524 nan 8.230 nan 0.000 0.485 68 A N 1.187 123.990 122.820 -0.029 0.000 2.524 68 A HA 0.547 4.867 4.320 0.000 0.000 0.250 68 A C 0.240 177.786 177.584 -0.062 0.000 1.078 68 A CA 0.691 52.718 52.037 -0.017 0.000 0.761 68 A CB -0.105 18.895 19.000 -0.001 0.000 1.012 68 A HN 0.334 nan 8.150 nan 0.000 0.500 69 A N 1.960 124.778 122.820 -0.003 0.000 2.564 69 A HA 0.856 5.176 4.320 0.000 0.000 0.291 69 A C -0.147 177.495 177.584 0.096 0.000 1.102 69 A CA 0.072 52.146 52.037 0.062 0.000 0.660 69 A CB 0.590 19.654 19.000 0.105 0.000 1.283 69 A HN 1.906 nan 8.150 nan 0.000 0.430 70 T N -1.864 112.790 114.554 0.166 0.000 2.912 70 T HA 0.639 4.989 4.350 0.000 0.000 0.288 70 T C 0.400 175.256 174.700 0.260 0.000 1.030 70 T CA -0.673 61.502 62.100 0.126 0.000 1.020 70 T CB 1.619 70.490 68.868 0.006 0.000 1.056 70 T HN 0.655 nan 8.240 nan 0.000 0.480 71 R N 1.004 121.583 120.500 0.130 0.000 2.237 71 R HA 0.499 4.839 4.340 0.000 0.000 0.195 71 R C 1.386 177.775 176.300 0.149 0.000 0.956 71 R CA 0.178 56.353 56.100 0.126 0.000 1.029 71 R CB -0.251 30.059 30.300 0.017 0.000 0.972 71 R HN 1.094 nan 8.270 nan 0.000 0.493 72 G N 0.029 108.803 108.800 -0.043 0.000 2.796 72 G HA2 -0.248 3.712 3.960 0.000 0.000 0.571 72 G HA3 -0.248 3.712 3.960 0.000 0.000 0.571 72 G C 0.114 174.977 174.900 -0.063 0.000 1.370 72 G CA -0.145 44.849 45.100 -0.176 0.000 0.856 72 G HN 0.130 nan 8.290 nan 0.000 0.538 73 S N -2.515 113.146 115.700 -0.064 0.000 3.324 73 S HA 0.081 4.551 4.470 0.000 0.000 0.229 73 S C 1.510 176.101 174.600 -0.015 0.000 1.043 73 S CA 1.140 59.321 58.200 -0.031 0.000 1.107 73 S CB -0.257 62.912 63.200 -0.051 0.000 1.057 73 S HN 0.653 nan 8.310 nan 0.000 0.418 74 Q N 0.869 120.650 119.800 -0.032 0.000 2.424 74 Q HA 0.264 4.604 4.340 0.000 0.000 0.204 74 Q C 1.177 177.185 176.000 0.013 0.000 0.933 74 Q CA 0.857 56.651 55.803 -0.015 0.000 0.929 74 Q CB 0.354 29.072 28.738 -0.033 0.000 1.037 74 Q HN 0.773 nan 8.270 nan 0.000 0.511 75 G N 1.951 110.778 108.800 0.046 0.000 2.221 75 G HA2 -0.287 3.673 3.960 0.000 0.000 0.265 75 G HA3 -0.287 3.673 3.960 0.000 0.000 0.265 75 G C -0.140 174.809 174.900 0.082 0.000 1.041 75 G CA 0.455 45.608 45.100 0.089 0.000 0.807 75 G HN 0.208 nan 8.290 nan 0.000 0.502 76 K N -0.944 119.493 120.400 0.062 0.000 2.207 76 K HA 0.565 4.885 4.320 0.000 0.000 0.255 76 K C 1.026 177.662 176.600 0.060 0.000 0.941 76 K CA -1.170 55.139 56.287 0.035 0.000 0.825 76 K CB 1.474 33.966 32.500 -0.014 0.000 1.119 76 K HN -0.000 nan 8.250 nan 0.000 0.430 77 I N 2.291 122.880 120.570 0.032 0.000 2.756 77 I HA -0.193 3.977 4.170 0.000 0.000 0.262 77 I C 1.860 177.790 176.117 -0.311 0.000 1.225 77 I CA 1.352 62.651 61.300 -0.002 0.000 1.472 77 I CB -0.256 37.731 38.000 -0.023 0.000 1.094 77 I HN 0.697 nan 8.210 nan 0.000 0.454 78 S N -0.370 115.170 115.700 -0.266 0.000 2.428 78 S HA -0.117 4.353 4.470 0.000 0.000 0.230 78 S C 1.615 176.057 174.600 -0.263 0.000 1.014 78 S CA 0.803 58.818 58.200 -0.309 0.000 0.957 78 S CB -0.678 62.479 63.200 -0.072 0.000 0.784 78 S HN 0.627 nan 8.310 nan 0.000 0.499 79 E N -0.093 119.915 120.200 -0.320 0.000 2.516 79 E HA 0.041 4.391 4.350 0.000 0.000 0.199 79 E C 0.384 176.610 176.600 -0.623 0.000 1.069 79 E CA 0.631 56.740 56.400 -0.486 0.000 0.876 79 E CB -0.200 29.100 29.700 -0.667 0.000 0.843 79 E HN 0.704 nan 8.360 nan 0.000 0.530 80 F N -1.357 118.527 119.950 -0.109 0.000 2.752 80 F HA 0.158 4.685 4.527 0.000 0.000 0.310 80 F C 1.756 177.574 175.800 0.029 0.000 1.097 80 F CA -0.150 57.827 58.000 -0.038 0.000 1.238 80 F CB 0.142 39.118 39.000 -0.040 0.000 1.061 80 F HN -0.005 nan 8.300 nan 0.000 0.591 81 H N 0.402 119.560 119.070 0.147 0.000 2.460 81 H HA -0.200 4.356 4.556 0.000 0.000 0.297 81 H C 1.883 177.241 175.328 0.050 0.000 1.103 81 H CA 1.595 57.692 56.048 0.082 0.000 1.292 81 H CB -0.341 29.452 29.762 0.051 0.000 1.376 81 H HN 0.298 nan 8.280 nan 0.000 0.531 82 D N 0.210 120.703 120.400 0.156 0.000 2.149 82 D HA -0.107 4.533 4.640 0.000 0.000 0.201 82 D C 1.605 177.944 176.300 0.065 0.000 0.972 82 D CA 0.542 54.591 54.000 0.082 0.000 0.835 82 D CB 0.135 40.959 40.800 0.040 0.000 0.966 82 D HN 0.393 nan 8.370 nan 0.000 0.476 83 N N 0.537 119.295 118.700 0.096 0.000 2.025 83 N HA -0.151 4.589 4.740 0.000 0.000 0.194 83 N C 1.732 177.285 175.510 0.072 0.000 1.044 83 N CA 1.294 54.401 53.050 0.095 0.000 0.851 83 N CB 0.059 38.646 38.487 0.168 0.000 1.036 83 N HN 0.220 nan 8.380 nan 0.000 0.422 84 E N 0.510 120.766 120.200 0.094 0.000 2.086 84 E HA -0.254 4.096 4.350 0.000 0.000 0.205 84 E C 2.012 178.598 176.600 -0.024 0.000 1.027 84 E CA 1.162 57.583 56.400 0.034 0.000 0.830 84 E CB -0.274 29.476 29.700 0.083 0.000 0.751 84 E HN 0.436 nan 8.360 nan 0.000 0.456 85 I N 0.977 121.549 120.570 0.003 0.000 2.163 85 I HA -0.287 3.883 4.170 0.000 0.000 0.243 85 I C 2.694 178.783 176.117 -0.046 0.000 1.085 85 I CA 0.932 62.220 61.300 -0.020 0.000 1.347 85 I CB -0.264 37.741 38.000 0.009 0.000 1.044 85 I HN 0.177 nan 8.210 nan 0.000 0.408 86 L N 0.198 121.404 121.223 -0.028 0.000 2.079 86 L HA -0.252 4.088 4.340 0.000 0.000 0.210 86 L C 2.552 179.334 176.870 -0.147 0.000 1.081 86 L CA 1.690 56.507 54.840 -0.038 0.000 0.752 86 L CB -0.324 41.695 42.059 -0.067 0.000 0.896 86 L HN 0.249 nan 8.230 nan 0.000 0.433 87 T N -0.830 113.612 114.554 -0.188 0.000 2.614 87 T HA -0.300 4.050 4.350 0.000 0.000 0.263 87 T C 1.706 175.961 174.700 -0.742 0.000 1.055 87 T CA 1.816 63.628 62.100 -0.479 0.000 1.162 87 T CB -0.209 68.464 68.868 -0.325 0.000 0.863 87 T HN 0.441 nan 8.240 nan 0.000 0.414 88 Q N 0.746 120.264 119.800 -0.471 0.000 2.152 88 Q HA -0.177 4.163 4.340 0.000 0.000 0.206 88 Q C 2.046 177.882 176.000 -0.273 0.000 0.985 88 Q CA 1.746 57.311 55.803 -0.397 0.000 0.863 88 Q CB -0.235 28.407 28.738 -0.159 0.000 0.904 88 Q HN 0.614 nan 8.270 nan 0.000 0.422 89 N N -0.311 118.281 118.700 -0.180 0.000 2.058 89 N HA -0.190 4.550 4.740 0.000 0.000 0.191 89 N C 1.767 177.225 175.510 -0.088 0.000 1.037 89 N CA 1.071 54.075 53.050 -0.077 0.000 0.848 89 N CB -0.139 38.336 38.487 -0.019 0.000 1.021 89 N HN 0.154 nan 8.380 nan 0.000 0.422 90 L N 0.519 121.629 121.223 -0.187 0.000 2.013 90 L HA -0.212 4.128 4.340 0.000 0.000 0.212 90 L C 1.687 178.555 176.870 -0.003 0.000 1.073 90 L CA 1.673 56.425 54.840 -0.148 0.000 0.753 90 L CB -0.660 41.184 42.059 -0.359 0.000 0.890 90 L HN 0.235 nan 8.230 nan 0.000 0.432 91 Y N -0.510 119.644 120.300 -0.243 0.000 2.242 91 Y HA -0.172 4.378 4.550 0.000 0.000 0.291 91 Y C 2.546 178.428 175.900 -0.028 0.000 1.137 91 Y CA 0.742 58.679 58.100 -0.271 0.000 1.181 91 Y CB -1.231 36.778 38.460 -0.751 0.000 0.989 91 Y HN 0.273 nan 8.280 nan 0.000 0.527 92 D N -0.166 120.321 120.400 0.146 0.000 2.123 92 D HA -0.157 4.483 4.640 0.000 0.000 0.196 92 D C 2.295 178.738 176.300 0.239 0.000 0.992 92 D CA 1.566 55.730 54.000 0.274 0.000 0.833 92 D CB -0.336 40.566 40.800 0.171 0.000 0.954 92 D HN 0.285 nan 8.370 nan 0.000 0.455 93 A N 0.009 122.916 122.820 0.146 0.000 1.898 93 A HA -0.153 4.167 4.320 0.000 0.000 0.216 93 A C 2.584 180.245 177.584 0.128 0.000 1.181 93 A CA 1.175 53.279 52.037 0.113 0.000 0.620 93 A CB -0.932 18.104 19.000 0.060 0.000 0.819 93 A HN 0.345 nan 8.150 nan 0.000 0.442 94 C N -2.157 117.234 119.300 0.152 0.000 2.413 94 C HA -0.144 4.316 4.460 0.000 0.000 0.276 94 C C 2.476 177.560 174.990 0.158 0.000 1.236 94 C CA 1.192 60.294 59.018 0.140 0.000 1.735 94 C CB -1.522 26.310 27.740 0.154 0.000 2.031 94 C HN 0.726 nan 8.230 nan 0.000 0.474 95 Y N 1.802 122.168 120.300 0.109 0.000 2.114 95 Y HA -0.218 4.332 4.550 0.000 0.000 0.282 95 Y C 2.536 178.474 175.900 0.062 0.000 1.165 95 Y CA 2.076 60.235 58.100 0.098 0.000 1.148 95 Y CB -0.405 38.144 38.460 0.148 0.000 0.972 95 Y HN 0.298 nan 8.280 nan 0.000 0.504 96 E N 0.362 120.654 120.200 0.154 0.000 2.070 96 E HA -0.238 4.112 4.350 0.000 0.000 0.197 96 E C 1.594 178.165 176.600 -0.048 0.000 1.004 96 E CA 1.466 57.888 56.400 0.036 0.000 0.805 96 E CB -0.524 29.231 29.700 0.092 0.000 0.744 96 E HN 0.592 nan 8.360 nan 0.000 0.451 97 N N 0.959 119.652 118.700 -0.011 0.000 2.521 97 N HA -0.080 4.660 4.740 0.000 0.000 0.188 97 N C -0.084 175.396 175.510 -0.051 0.000 1.146 97 N CA 0.171 53.207 53.050 -0.023 0.000 0.893 97 N CB -0.103 38.386 38.487 0.003 0.000 0.975 97 N HN 0.147 nan 8.380 nan 0.000 0.451 98 N N 0.050 118.690 118.700 -0.100 0.000 2.735 98 N HA -0.178 4.562 4.740 0.000 0.000 0.248 98 N C -1.198 174.283 175.510 -0.049 0.000 1.083 98 N CA 0.282 53.260 53.050 -0.120 0.000 0.703 98 N CB -1.120 37.292 38.487 -0.124 0.000 1.005 98 N HN 0.222 nan 8.380 nan 0.000 0.550 99 I N -0.030 120.535 120.570 -0.009 0.000 2.428 99 I HA 0.190 4.360 4.170 0.000 0.000 0.289 99 I C 1.311 177.443 176.117 0.024 0.000 1.019 99 I CA 0.188 61.495 61.300 0.012 0.000 1.351 99 I CB 1.629 39.647 38.000 0.030 0.000 1.412 99 I HN 0.270 nan 8.210 nan 0.000 0.513 100 S N 2.341 118.050 115.700 0.014 0.000 2.653 100 S HA 0.108 4.578 4.470 0.000 0.000 0.259 100 S C 0.678 175.278 174.600 0.001 0.000 1.076 100 S CA -0.386 57.821 58.200 0.013 0.000 1.051 100 S CB -0.273 62.937 63.200 0.017 0.000 0.994 100 S HN 0.664 nan 8.310 nan 0.000 0.552 101 N N 1.672 120.377 118.700 0.007 0.000 2.498 101 N HA 0.322 5.062 4.740 0.000 0.000 0.277 101 N C -1.291 174.231 175.510 0.020 0.000 1.208 101 N CA 0.012 53.068 53.050 0.010 0.000 1.029 101 N CB 0.045 38.537 38.487 0.009 0.000 1.403 101 N HN 0.376 nan 8.380 nan 0.000 0.500 102 I N 2.379 122.958 120.570 0.016 0.000 2.569 102 I HA 0.313 4.483 4.170 0.000 0.000 0.296 102 I C -0.451 175.710 176.117 0.073 0.000 1.028 102 I CA -0.998 60.327 61.300 0.043 0.000 1.082 102 I CB 2.226 40.216 38.000 -0.016 0.000 1.264 102 I HN -0.004 nan 8.210 nan 0.000 0.429 103 V N 5.499 125.490 119.914 0.128 0.000 2.448 103 V HA 0.331 4.451 4.120 0.000 0.000 0.295 103 V C -1.110 175.134 176.094 0.250 0.000 1.025 103 V CA -0.702 61.685 62.300 0.144 0.000 0.859 103 V CB 1.681 33.563 31.823 0.099 0.000 0.988 103 V HN 0.493 nan 8.190 nan 0.000 0.431 104 Y N 3.926 124.287 120.300 0.103 0.000 2.360 104 Y HA 0.726 5.276 4.550 0.000 0.000 0.337 104 Y C 0.237 176.155 175.900 0.030 0.000 1.039 104 Y CA -1.098 57.075 58.100 0.122 0.000 1.109 104 Y CB 1.661 40.212 38.460 0.151 0.000 1.201 104 Y HN 0.678 nan 8.280 nan 0.000 0.458 105 A N 4.907 127.259 122.820 -0.779 0.000 2.316 105 A HA 0.526 4.846 4.320 0.000 0.000 0.311 105 A C -0.037 177.039 177.584 -0.845 0.000 1.339 105 A CA -0.104 51.631 52.037 -0.503 0.000 0.960 105 A CB -0.036 18.932 19.000 -0.054 0.000 1.152 105 A HN 0.731 nan 8.150 nan 0.000 0.547 106 S N 1.125 116.531 115.700 -0.489 0.000 2.623 106 S HA 0.828 5.298 4.470 0.000 0.000 0.287 106 S C 0.293 174.809 174.600 -0.139 0.000 1.123 106 S CA 0.201 58.251 58.200 -0.250 0.000 1.016 106 S CB 1.319 64.464 63.200 -0.091 0.000 1.233 106 S HN 1.075 nan 8.310 nan 0.000 0.512 107 T N -0.193 114.280 114.554 -0.134 0.000 2.889 107 T HA 0.372 4.722 4.350 0.000 0.000 0.315 107 T C 0.727 175.373 174.700 -0.090 0.000 1.291 107 T CA -0.535 61.539 62.100 -0.043 0.000 1.028 107 T CB 0.906 69.800 68.868 0.043 0.000 1.235 107 T HN 0.546 nan 8.240 nan 0.000 0.491 108 I N 2.431 123.000 120.570 -0.001 0.000 2.657 108 I HA -0.050 4.120 4.170 0.000 0.000 0.261 108 I C 1.547 177.680 176.117 0.027 0.000 1.212 108 I CA 1.288 62.644 61.300 0.092 0.000 1.453 108 I CB 0.078 38.104 38.000 0.043 0.000 1.092 108 I HN 0.562 nan 8.210 nan 0.000 0.452 109 S N 1.075 116.766 115.700 -0.015 0.000 2.727 109 S HA 0.130 4.600 4.470 0.000 0.000 0.226 109 S C 1.596 176.072 174.600 -0.206 0.000 0.963 109 S CA 0.601 58.792 58.200 -0.015 0.000 0.950 109 S CB -0.095 63.205 63.200 0.167 0.000 0.779 109 S HN 0.613 nan 8.310 nan 0.000 0.532 110 A N -0.097 122.484 122.820 -0.399 0.000 2.238 110 A HA 0.346 4.666 4.320 0.000 0.000 0.210 110 A C 0.107 177.278 177.584 -0.688 0.000 1.179 110 A CA 0.270 51.971 52.037 -0.560 0.000 0.827 110 A CB 0.011 18.593 19.000 -0.696 0.000 0.856 110 A HN 0.415 nan 8.150 nan 0.000 0.488 111 Y N -2.701 117.300 120.300 -0.498 0.000 2.621 111 Y HA 0.711 5.261 4.550 0.000 0.000 0.334 111 Y C 1.205 176.588 175.900 -0.862 0.000 1.074 111 Y CA -0.291 57.224 58.100 -0.975 0.000 1.149 111 Y CB 1.598 38.961 38.460 -1.828 0.000 1.302 111 Y HN 0.066 nan 8.280 nan 0.000 0.501 112 S N -0.884 114.386 115.700 -0.718 0.000 2.323 112 S HA 0.027 4.497 4.470 0.000 0.000 0.233 112 S C -0.104 174.572 174.600 0.126 0.000 0.898 112 S CA -0.164 57.928 58.200 -0.179 0.000 1.321 112 S CB -0.225 62.893 63.200 -0.136 0.000 0.921 112 S HN 0.532 nan 8.310 nan 0.000 0.398 113 D N 2.516 122.954 120.400 0.064 0.000 2.368 113 D HA 0.181 4.821 4.640 0.000 0.000 0.268 113 D C 0.789 177.345 176.300 0.427 0.000 1.298 113 D CA 0.259 54.378 54.000 0.199 0.000 0.938 113 D CB 0.638 41.510 40.800 0.119 0.000 1.101 113 D HN 0.552 nan 8.370 nan 0.000 0.509 114 E N 1.338 121.686 120.200 0.248 0.000 2.268 114 E HA -0.104 4.246 4.350 0.000 0.000 0.195 114 E C 1.403 178.033 176.600 0.049 0.000 0.995 114 E CA 0.638 57.116 56.400 0.130 0.000 0.836 114 E CB 0.293 30.051 29.700 0.096 0.000 0.763 114 E HN 0.439 nan 8.360 nan 0.000 0.491 115 T N -0.346 114.259 114.554 0.085 0.000 2.946 115 T HA -0.084 4.266 4.350 0.000 0.000 0.271 115 T C 1.693 176.420 174.700 0.045 0.000 1.104 115 T CA 0.949 63.081 62.100 0.054 0.000 1.114 115 T CB -0.028 68.875 68.868 0.059 0.000 0.867 115 T HN -0.034 nan 8.240 nan 0.000 0.513 116 S N -0.449 115.303 115.700 0.087 0.000 2.578 116 S HA 0.379 4.849 4.470 0.000 0.000 0.228 116 S C 0.425 174.963 174.600 -0.104 0.000 1.022 116 S CA -0.390 57.878 58.200 0.112 0.000 0.967 116 S CB 0.078 63.480 63.200 0.338 0.000 0.914 116 S HN 0.312 nan 8.310 nan 0.000 0.515 117 L N 3.325 124.304 121.223 -0.405 0.000 2.514 117 L HA 0.195 4.535 4.340 0.000 0.000 0.280 117 L C -2.080 174.610 176.870 -0.300 0.000 1.223 117 L CA -1.189 53.183 54.840 -0.779 0.000 0.864 117 L CB -0.212 41.262 42.059 -0.975 0.000 1.118 117 L HN 0.110 nan 8.230 nan 0.000 0.494 118 P HA 0.091 nan 4.420 nan 0.000 0.277 118 P C -1.246 175.856 177.300 -0.330 0.000 1.240 118 P CA -0.523 62.361 63.100 -0.361 0.000 0.798 118 P CB 0.461 32.192 31.700 0.051 0.000 0.979 119 W N 2.612 123.720 121.300 -0.320 0.000 2.322 119 W HA 0.188 4.848 4.660 0.000 0.000 0.307 119 W C 0.525 176.832 176.519 -0.354 0.000 1.220 119 W CA -0.067 56.987 57.345 -0.485 0.000 1.210 119 W CB -0.025 28.786 29.460 -1.082 0.000 1.223 119 W HN 0.440 nan 8.180 nan 0.000 0.511 120 N N 0.818 119.517 118.700 -0.002 0.000 2.471 120 N HA 0.126 4.866 4.740 0.000 0.000 0.288 120 N C 0.592 176.149 175.510 0.079 0.000 1.220 120 N CA -0.584 52.489 53.050 0.039 0.000 0.893 120 N CB 0.538 39.057 38.487 0.054 0.000 1.256 120 N HN 0.357 nan 8.380 nan 0.000 0.534 121 E N -0.323 119.945 120.200 0.112 0.000 2.533 121 E HA -0.124 4.226 4.350 0.000 0.000 0.201 121 E C -0.120 176.529 176.600 0.081 0.000 1.097 121 E CA 0.725 57.201 56.400 0.127 0.000 0.887 121 E CB -0.405 29.318 29.700 0.039 0.000 0.855 121 E HN 0.657 nan 8.360 nan 0.000 0.540 122 K N 0.949 121.392 120.400 0.071 0.000 2.358 122 K HA 0.060 4.380 4.320 0.000 0.000 0.197 122 K C 0.351 176.990 176.600 0.065 0.000 1.025 122 K CA -0.203 56.115 56.287 0.052 0.000 1.104 122 K CB 0.382 32.904 32.500 0.036 0.000 0.855 122 K HN -0.025 nan 8.250 nan 0.000 0.531 123 E N 2.112 122.372 120.200 0.100 0.000 2.366 123 E HA -0.000 4.350 4.350 0.000 0.000 0.266 123 E C -0.532 176.126 176.600 0.098 0.000 1.015 123 E CA -0.042 56.416 56.400 0.097 0.000 0.906 123 E CB 0.353 30.080 29.700 0.045 0.000 0.979 123 E HN 0.077 nan 8.360 nan 0.000 0.443 124 L N 7.383 128.626 121.223 0.034 0.000 2.584 124 L HA 0.104 4.444 4.340 0.000 0.000 0.272 124 L C -1.796 175.050 176.870 -0.041 0.000 1.195 124 L CA -1.487 53.350 54.840 -0.004 0.000 0.920 124 L CB 0.106 42.155 42.059 -0.018 0.000 1.173 124 L HN 0.573 nan 8.230 nan 0.000 0.489 125 P HA 0.112 nan 4.420 nan 0.000 0.269 125 P C -0.713 176.485 177.300 -0.171 0.000 1.209 125 P CA -0.063 62.915 63.100 -0.203 0.000 0.776 125 P CB 0.630 32.202 31.700 -0.213 0.000 0.876 126 L N 3.306 124.399 121.223 -0.217 0.000 2.491 126 L HA 0.399 4.739 4.340 0.000 0.000 0.260 126 L C -2.978 173.783 176.870 -0.181 0.000 1.200 126 L CA -1.581 53.160 54.840 -0.165 0.000 0.882 126 L CB 1.668 43.647 42.059 -0.133 0.000 1.058 126 L HN 0.179 nan 8.230 nan 0.000 0.487 127 P HA 0.337 nan 4.420 nan 0.000 0.277 127 P C -0.626 176.614 177.300 -0.100 0.000 1.240 127 P CA -0.147 62.861 63.100 -0.153 0.000 0.798 127 P CB 1.098 32.699 31.700 -0.164 0.000 0.979 128 D N 0.096 120.455 120.400 -0.068 0.000 2.355 128 D HA 0.168 4.808 4.640 0.000 0.000 0.206 128 D C 0.681 176.975 176.300 -0.010 0.000 1.010 128 D CA 0.693 54.670 54.000 -0.039 0.000 0.875 128 D CB 0.325 41.111 40.800 -0.025 0.000 0.966 128 D HN 0.218 nan 8.370 nan 0.000 0.512 132 G N 1.435 110.007 108.800 -0.380 0.000 2.453 132 G HA2 -0.196 3.764 3.960 0.000 0.000 0.215 132 G HA3 -0.196 3.764 3.960 0.000 0.000 0.215 132 G C 1.415 176.091 174.900 -0.375 0.000 1.201 132 G CA 2.218 47.075 45.100 -0.405 0.000 0.784 132 G HN 0.335 nan 8.290 nan 0.000 0.545 133 V N 0.960 120.708 119.914 -0.276 0.000 2.250 133 V HA -0.271 3.849 4.120 0.000 0.000 0.253 133 V C 3.000 178.956 176.094 -0.230 0.000 1.065 133 V CA 2.520 64.695 62.300 -0.209 0.000 1.039 133 V CB -1.020 30.718 31.823 -0.141 0.000 0.647 133 V HN 0.478 nan 8.190 nan 0.000 0.446 134 S N -0.879 114.612 115.700 -0.348 0.000 2.351 134 S HA -0.249 4.221 4.470 0.000 0.000 0.220 134 S C 2.174 176.632 174.600 -0.238 0.000 1.035 134 S CA 1.679 59.703 58.200 -0.293 0.000 1.031 134 S CB -0.275 62.628 63.200 -0.494 0.000 0.928 134 S HN 0.488 nan 8.310 nan 0.000 0.433 135 K N 1.074 121.255 120.400 -0.365 0.000 2.044 135 K HA -0.100 4.220 4.320 0.000 0.000 0.210 135 K C 2.154 178.675 176.600 -0.132 0.000 1.049 135 K CA 1.347 57.495 56.287 -0.231 0.000 0.927 135 K CB -1.117 31.120 32.500 -0.439 0.000 0.713 135 K HN 0.474 nan 8.250 nan 0.000 0.443 136 L N 0.460 121.571 121.223 -0.186 0.000 2.127 136 L HA -0.219 4.121 4.340 0.000 0.000 0.211 136 L C 2.224 179.086 176.870 -0.014 0.000 1.089 136 L CA 1.414 56.184 54.840 -0.116 0.000 0.757 136 L CB -0.271 41.712 42.059 -0.128 0.000 0.899 136 L HN 0.141 nan 8.230 nan 0.000 0.434 137 A N -1.308 121.488 122.820 -0.040 0.000 1.897 137 A HA -0.197 4.123 4.320 0.000 0.000 0.215 137 A C 2.266 179.830 177.584 -0.032 0.000 1.181 137 A CA 1.414 53.452 52.037 0.001 0.000 0.620 137 A CB -1.131 17.861 19.000 -0.012 0.000 0.821 137 A HN 0.609 nan 8.150 nan 0.000 0.443 138 C N -0.377 118.856 119.300 -0.112 0.000 2.419 138 C HA -0.060 4.400 4.460 0.000 0.000 0.281 138 C C 2.552 177.325 174.990 -0.361 0.000 1.336 138 C CA 0.956 59.821 59.018 -0.255 0.000 1.770 138 C CB -1.270 26.267 27.740 -0.340 0.000 1.929 138 C HN 0.645 nan 8.230 nan 0.000 0.509 139 E N -0.129 119.900 120.200 -0.285 0.000 2.051 139 E HA -0.194 4.156 4.350 0.000 0.000 0.192 139 E C 1.934 178.370 176.600 -0.273 0.000 0.991 139 E CA 1.119 57.348 56.400 -0.285 0.000 0.799 139 E CB -0.223 29.306 29.700 -0.285 0.000 0.748 139 E HN 0.748 nan 8.360 nan 0.000 0.449 140 H N 0.093 119.111 119.070 -0.086 0.000 2.462 140 H HA -0.009 4.547 4.556 0.000 0.000 0.292 140 H C 2.275 177.601 175.328 -0.003 0.000 1.049 140 H CA 0.708 56.727 56.048 -0.047 0.000 1.334 140 H CB 0.054 29.786 29.762 -0.051 0.000 1.404 140 H HN 0.200 nan 8.280 nan 0.000 0.544 141 I N 0.304 120.924 120.570 0.084 0.000 2.127 141 I HA -0.217 3.953 4.170 0.000 0.000 0.241 141 I C 2.816 179.048 176.117 0.192 0.000 1.075 141 I CA 1.421 62.786 61.300 0.108 0.000 1.334 141 I CB -0.567 37.425 38.000 -0.014 0.000 1.040 141 I HN 0.233 nan 8.210 nan 0.000 0.405 142 G N 0.522 109.413 108.800 0.153 0.000 2.418 142 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 142 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 142 G C 1.355 176.249 174.900 -0.011 0.000 1.158 142 G CA 1.125 46.232 45.100 0.012 0.000 0.771 142 G HN 0.462 nan 8.290 nan 0.000 0.545 143 N N 0.164 118.856 118.700 -0.014 0.000 2.061 143 N HA -0.124 4.616 4.740 0.000 0.000 0.193 143 N C 2.186 177.726 175.510 0.052 0.000 1.030 143 N CA 1.121 54.166 53.050 -0.008 0.000 0.856 143 N CB -0.187 38.293 38.487 -0.012 0.000 1.023 143 N HN 0.305 nan 8.380 nan 0.000 0.424 144 I N 0.015 120.651 120.570 0.111 0.000 2.179 144 I HA -0.277 3.893 4.170 0.000 0.000 0.242 144 I C 1.648 177.812 176.117 0.079 0.000 1.088 144 I CA 1.157 62.515 61.300 0.096 0.000 1.357 144 I CB -0.236 37.831 38.000 0.112 0.000 1.051 144 I HN 0.166 nan 8.210 nan 0.000 0.409 145 Y N 0.378 120.661 120.300 -0.028 0.000 2.333 145 Y HA -0.223 4.327 4.550 0.000 0.000 0.290 145 Y C 2.827 178.688 175.900 -0.065 0.000 1.144 145 Y CA 1.242 59.310 58.100 -0.053 0.000 1.228 145 Y CB -0.575 37.859 38.460 -0.043 0.000 0.985 145 Y HN 0.105 nan 8.280 nan 0.000 0.542 146 S N -0.625 115.114 115.700 0.065 0.000 2.377 146 S HA -0.092 4.378 4.470 0.000 0.000 0.223 146 S C 2.016 176.620 174.600 0.006 0.000 1.030 146 S CA 0.856 59.064 58.200 0.013 0.000 0.970 146 S CB -0.053 63.135 63.200 -0.020 0.000 0.830 146 S HN 0.421 nan 8.310 nan 0.000 0.473 147 R N 0.988 121.487 120.500 -0.001 0.000 2.115 147 R HA 0.117 4.457 4.340 0.000 0.000 0.226 147 R C 1.702 177.986 176.300 -0.026 0.000 1.100 147 R CA 0.858 56.952 56.100 -0.010 0.000 0.980 147 R CB -0.036 30.259 30.300 -0.009 0.000 0.875 147 R HN 0.286 nan 8.270 nan 0.000 0.445 148 K N -0.469 119.898 120.400 -0.054 0.000 2.391 148 K HA 0.143 4.463 4.320 0.000 0.000 0.197 148 K C 0.922 177.451 176.600 -0.118 0.000 1.087 148 K CA 0.122 56.351 56.287 -0.096 0.000 1.012 148 K CB 0.787 33.200 32.500 -0.146 0.000 0.925 148 K HN -0.125 nan 8.250 nan 0.000 0.547 149 K N 0.069 120.413 120.400 -0.093 0.000 2.469 149 K HA 0.145 4.466 4.320 0.000 0.000 0.204 149 K C 0.527 177.210 176.600 0.138 0.000 1.047 149 K CA 0.233 56.504 56.287 -0.027 0.000 1.072 149 K CB 1.301 33.690 32.500 -0.184 0.000 0.863 149 K HN 0.279 nan 8.250 nan 0.000 0.530 150 G N 2.220 111.061 108.800 0.069 0.000 2.296 150 G HA2 -0.285 3.675 3.960 0.000 0.000 0.282 150 G HA3 -0.285 3.675 3.960 0.000 0.000 0.282 150 G C 0.022 174.968 174.900 0.076 0.000 1.014 150 G CA 0.271 45.410 45.100 0.066 0.000 0.812 150 G HN 0.195 nan 8.290 nan 0.000 0.508 151 L N -0.699 120.576 121.223 0.086 0.000 2.418 151 L HA 0.568 4.908 4.340 0.000 0.000 0.265 151 L C 0.817 177.688 176.870 0.003 0.000 1.143 151 L CA -0.208 54.668 54.840 0.060 0.000 0.809 151 L CB 1.430 43.534 42.059 0.075 0.000 1.124 151 L HN 0.193 nan 8.230 nan 0.000 0.456 152 C N 4.716 124.006 119.300 -0.017 0.000 2.717 152 C HA 0.447 4.907 4.460 0.000 0.000 0.306 152 C C 0.245 175.218 174.990 -0.029 0.000 1.225 152 C CA -1.025 57.986 59.018 -0.012 0.000 1.658 152 C CB -1.615 26.130 27.740 0.008 0.000 1.714 152 C HN 0.450 nan 8.230 nan 0.000 0.463 153 I N 2.260 122.787 120.570 -0.072 0.000 2.325 153 I HA 0.191 4.361 4.170 0.000 0.000 0.291 153 I C 0.229 176.349 176.117 0.005 0.000 1.019 153 I CA 0.251 61.497 61.300 -0.090 0.000 1.302 153 I CB 0.673 38.519 38.000 -0.257 0.000 1.401 153 I HN 0.338 nan 8.210 nan 0.000 0.485 154 K N 5.797 126.242 120.400 0.075 0.000 2.292 154 K HA 0.314 4.634 4.320 0.000 0.000 0.270 154 K C -0.697 175.997 176.600 0.158 0.000 1.062 154 K CA -0.362 56.030 56.287 0.175 0.000 0.916 154 K CB 0.548 33.177 32.500 0.216 0.000 1.166 154 K HN 0.494 nan 8.250 nan 0.000 0.458 155 N N 3.216 121.983 118.700 0.112 0.000 2.442 155 N HA 0.129 4.869 4.740 0.000 0.000 0.265 155 N C -0.882 174.640 175.510 0.018 0.000 1.138 155 N CA -0.213 52.895 53.050 0.096 0.000 0.956 155 N CB 0.669 39.173 38.487 0.028 0.000 1.067 155 N HN 0.201 nan 8.380 nan 0.000 0.474 156 L N 3.271 124.405 121.223 -0.148 0.000 2.283 156 L HA 0.360 4.700 4.340 0.000 0.000 0.281 156 L C 0.269 176.789 176.870 -0.582 0.000 1.033 156 L CA -0.576 54.016 54.840 -0.413 0.000 0.848 156 L CB 0.799 42.389 42.059 -0.783 0.000 1.226 156 L HN 0.381 nan 8.230 nan 0.000 0.429 157 R N 3.224 123.538 120.500 -0.310 0.000 2.609 157 R HA 0.211 4.551 4.340 0.000 0.000 0.271 157 R C -0.667 175.539 176.300 -0.157 0.000 1.403 157 R CA -0.340 55.634 56.100 -0.210 0.000 1.138 157 R CB -0.229 30.026 30.300 -0.075 0.000 1.142 157 R HN 0.272 nan 8.270 nan 0.000 0.559 158 F N 1.368 121.310 119.950 -0.014 0.000 2.563 158 F HA 0.036 4.563 4.527 0.000 0.000 0.363 158 F C 1.460 177.255 175.800 -0.009 0.000 1.123 158 F CA -0.066 57.931 58.000 -0.005 0.000 1.307 158 F CB 0.192 39.179 39.000 -0.022 0.000 1.115 158 F HN 0.438 nan 8.300 nan 0.000 0.592 159 A N 3.317 126.269 122.820 0.220 0.000 2.256 159 A HA 0.193 4.513 4.320 0.000 0.000 0.276 159 A C -0.043 177.538 177.584 -0.005 0.000 1.259 159 A CA -0.602 51.458 52.037 0.039 0.000 0.813 159 A CB -0.060 19.015 19.000 0.125 0.000 1.200 159 A HN 0.693 nan 8.150 nan 0.000 0.506 160 H N -0.005 119.123 119.070 0.096 0.000 3.026 160 H HA 0.198 4.755 4.556 0.000 0.000 0.289 160 H C -0.713 174.759 175.328 0.239 0.000 1.022 160 H CA 0.083 56.176 56.048 0.075 0.000 1.477 160 H CB -0.213 29.423 29.762 -0.209 0.000 1.510 160 H HN 0.263 nan 8.280 nan 0.000 0.535 161 L N 5.386 126.803 121.223 0.322 0.000 2.349 161 L HA 0.138 4.478 4.340 0.000 0.000 0.275 161 L C 0.133 177.294 176.870 0.485 0.000 1.115 161 L CA -0.186 54.819 54.840 0.274 0.000 0.820 161 L CB -0.317 41.822 42.059 0.134 0.000 1.135 161 L HN 0.509 nan 8.230 nan 0.000 0.445 162 Y N 0.150 120.728 120.300 0.462 0.000 2.545 162 Y HA 0.989 5.539 4.550 0.000 0.000 0.348 162 Y C 0.052 176.306 175.900 0.591 0.000 1.002 162 Y CA -0.911 57.502 58.100 0.521 0.000 1.039 162 Y CB 1.787 40.576 38.460 0.548 0.000 1.271 162 Y HN 0.660 nan 8.280 nan 0.000 0.467 163 G N 0.866 110.185 108.800 0.865 0.000 2.753 163 G HA2 0.402 4.362 3.960 0.000 0.000 0.303 163 G HA3 0.402 4.362 3.960 0.000 0.000 0.303 163 G C -2.409 172.951 174.900 0.766 0.000 1.242 163 G CA -0.954 44.651 45.100 0.842 0.000 0.810 163 G HN 0.840 nan 8.290 nan 0.000 0.515 164 F N 2.167 122.474 119.950 0.595 0.000 2.361 164 F HA 0.668 5.195 4.527 0.000 0.000 0.364 164 F C 0.217 176.197 175.800 0.300 0.000 1.117 164 F CA -0.657 57.514 58.000 0.285 0.000 1.071 164 F CB 0.331 39.437 39.000 0.177 0.000 1.188 164 F HN 0.676 nan 8.300 nan 0.000 0.464 165 N N 4.679 123.174 118.700 -0.342 0.000 2.696 165 N HA -0.185 4.555 4.740 0.000 0.000 0.271 165 N C -1.230 174.174 175.510 -0.176 0.000 1.214 165 N CA 0.412 53.185 53.050 -0.461 0.000 0.648 165 N CB -0.366 37.515 38.487 -1.011 0.000 0.936 165 N HN 0.956 nan 8.380 nan 0.000 0.554 173 N N 1.717 120.314 118.700 -0.172 0.000 2.142 173 N HA -0.052 4.688 4.740 0.000 0.000 0.186 173 N C 1.679 177.182 175.510 -0.011 0.000 1.023 173 N CA 1.597 54.656 53.050 0.014 0.000 0.852 173 N CB -0.311 38.190 38.487 0.023 0.000 0.998 173 N HN 0.419 nan 8.380 nan 0.000 0.424 174 R N 0.158 120.587 120.500 -0.118 0.000 2.094 174 R HA -0.116 4.224 4.340 0.000 0.000 0.239 174 R C 2.090 178.415 176.300 0.041 0.000 1.137 174 R CA 1.299 57.359 56.100 -0.067 0.000 0.943 174 R CB -0.417 29.798 30.300 -0.142 0.000 0.850 174 R HN 0.154 nan 8.270 nan 0.000 0.433 175 F N 0.140 120.004 119.950 -0.142 0.000 2.065 175 F HA -0.225 4.302 4.527 0.000 0.000 0.298 175 F C 2.273 177.959 175.800 -0.191 0.000 1.112 175 F CA 0.860 58.736 58.000 -0.208 0.000 1.212 175 F CB -1.170 37.627 39.000 -0.338 0.000 0.975 175 F HN -0.085 nan 8.300 nan 0.000 0.476 176 F N 0.441 120.377 119.950 -0.023 0.000 2.043 176 F HA -0.256 4.271 4.527 0.000 0.000 0.297 176 F C 2.598 178.372 175.800 -0.043 0.000 1.118 176 F CA 1.593 59.493 58.000 -0.166 0.000 1.202 176 F CB -1.327 37.670 39.000 -0.004 0.000 0.965 176 F HN -0.138 nan 8.300 nan 0.000 0.482 177 R N 0.120 120.761 120.500 0.235 0.000 2.080 177 R HA -0.175 4.165 4.340 0.000 0.000 0.236 177 R C 2.256 178.660 176.300 0.173 0.000 1.137 177 R CA 1.735 57.931 56.100 0.162 0.000 0.943 177 R CB -0.796 29.568 30.300 0.107 0.000 0.846 177 R HN 0.402 nan 8.270 nan 0.000 0.431 178 Q N -0.654 119.239 119.800 0.156 0.000 2.002 178 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 178 Q C 2.191 178.271 176.000 0.133 0.000 0.988 178 Q CA 1.803 57.699 55.803 0.154 0.000 0.843 178 Q CB -0.324 28.502 28.738 0.147 0.000 0.908 178 Q HN 0.434 nan 8.270 nan 0.000 0.420 179 A N 0.526 123.381 122.820 0.058 0.000 1.978 179 A HA -0.204 4.116 4.320 0.000 0.000 0.220 179 A C 1.862 179.573 177.584 0.212 0.000 1.170 179 A CA 1.238 53.285 52.037 0.017 0.000 0.636 179 A CB -0.783 18.079 19.000 -0.230 0.000 0.810 179 A HN 0.481 nan 8.150 nan 0.000 0.448 180 F N 0.335 120.386 119.950 0.169 0.000 2.171 180 F HA -0.156 4.371 4.527 0.000 0.000 0.300 180 F C 1.889 177.806 175.800 0.195 0.000 1.090 180 F CA 1.975 60.170 58.000 0.326 0.000 1.293 180 F CB -0.449 38.700 39.000 0.248 0.000 1.013 180 F HN 0.445 nan 8.300 nan 0.000 0.486 181 H N -0.287 118.807 119.070 0.039 0.000 2.536 181 H HA 0.269 4.825 4.556 0.000 0.000 0.276 181 H C 1.054 176.351 175.328 -0.050 0.000 1.019 181 H CA 0.030 56.021 56.048 -0.096 0.000 1.159 181 H CB -0.492 29.288 29.762 0.031 0.000 1.373 181 H HN 0.339 nan 8.280 nan 0.000 0.584 182 G N 1.931 110.787 108.800 0.093 0.000 2.387 182 G HA2 -0.289 3.671 3.960 0.000 0.000 0.270 182 G HA3 -0.289 3.671 3.960 0.000 0.000 0.270 182 G C -0.370 174.566 174.900 0.060 0.000 0.957 182 G CA 0.508 45.643 45.100 0.059 0.000 1.352 182 G HN 0.569 nan 8.290 nan 0.000 0.457 183 E N 0.087 120.325 120.200 0.063 0.000 2.390 183 E HA 0.447 4.797 4.350 0.000 0.000 0.277 183 E C 0.028 176.643 176.600 0.025 0.000 0.939 183 E CA -0.888 55.544 56.400 0.054 0.000 0.769 183 E CB 1.132 30.888 29.700 0.093 0.000 1.251 183 E HN 0.360 nan 8.360 nan 0.000 0.450 184 Q N 3.142 122.951 119.800 0.015 0.000 2.262 184 Q HA 0.110 4.450 4.340 0.000 0.000 0.272 184 Q C -0.805 175.191 176.000 -0.007 0.000 1.076 184 Q CA -0.392 55.406 55.803 -0.008 0.000 0.905 184 Q CB 0.361 29.097 28.738 -0.003 0.000 1.182 184 Q HN 0.317 nan 8.270 nan 0.000 0.390 185 L N 4.012 125.193 121.223 -0.069 0.000 2.397 185 L HA 0.273 4.613 4.340 0.000 0.000 0.271 185 L C 0.552 177.387 176.870 -0.059 0.000 1.148 185 L CA 0.513 55.291 54.840 -0.102 0.000 0.825 185 L CB 1.148 42.946 42.059 -0.435 0.000 1.117 185 L HN 0.752 nan 8.230 nan 0.000 0.456 186 T N 1.136 115.726 114.554 0.060 0.000 2.924 186 T HA 0.836 5.186 4.350 0.000 0.000 0.291 186 T C -0.563 174.222 174.700 0.140 0.000 1.045 186 T CA -0.882 61.259 62.100 0.069 0.000 1.015 186 T CB 1.380 70.293 68.868 0.075 0.000 1.103 186 T HN 0.302 nan 8.240 nan 0.000 0.496 187 L N 2.145 123.430 121.223 0.104 0.000 2.406 187 L HA 0.397 4.737 4.340 0.000 0.000 0.272 187 L C 1.595 178.531 176.870 0.110 0.000 0.980 187 L CA -1.086 53.839 54.840 0.140 0.000 0.831 187 L CB 1.793 43.925 42.059 0.122 0.000 1.253 187 L HN 0.903 nan 8.230 nan 0.000 0.406 188 H N 3.016 122.114 119.070 0.047 0.000 2.292 188 H HA -0.148 4.408 4.556 0.000 0.000 0.292 188 H C 0.274 175.612 175.328 0.017 0.000 1.100 188 H CA 1.865 57.928 56.048 0.025 0.000 1.238 188 H CB 0.573 30.342 29.762 0.011 0.000 1.355 188 H HN 0.717 nan 8.280 nan 0.000 0.484 189 A N -0.130 122.713 122.820 0.038 0.000 2.567 189 A HA 0.384 4.704 4.320 0.000 0.000 0.289 189 A C -0.733 176.866 177.584 0.025 0.000 1.177 189 A CA -0.748 51.274 52.037 -0.024 0.000 0.694 189 A CB 1.110 20.106 19.000 -0.007 0.000 1.292 189 A HN 0.367 nan 8.150 nan 0.000 0.425 190 N N 0.440 119.138 118.700 -0.004 0.000 2.530 190 N HA 0.536 5.276 4.740 0.000 0.000 0.277 190 N C -0.705 174.804 175.510 -0.002 0.000 1.168 190 N CA 0.365 53.410 53.050 -0.008 0.000 0.979 190 N CB 1.525 39.976 38.487 -0.059 0.000 1.141 190 N HN 0.541 nan 8.380 nan 0.000 0.459 191 S N 0.048 115.750 115.700 0.004 0.000 2.546 191 S HA 0.430 4.900 4.470 0.000 0.000 0.274 191 S C 0.556 175.155 174.600 -0.001 0.000 1.121 191 S CA -0.659 57.542 58.200 0.002 0.000 0.887 191 S CB 1.129 64.337 63.200 0.013 0.000 1.094 191 S HN 0.176 nan 8.310 nan 0.000 0.474 192 V N 2.303 122.214 119.914 -0.004 0.000 3.660 192 V HA 0.361 4.481 4.120 0.000 0.000 0.276 192 V C 1.144 177.252 176.094 0.023 0.000 1.317 192 V CA 0.524 62.825 62.300 0.001 0.000 1.097 192 V CB -0.535 31.285 31.823 -0.006 0.000 0.863 192 V HN 0.867 nan 8.190 nan 0.000 0.438 193 A N 0.995 123.832 122.820 0.027 0.000 2.462 193 A HA 0.380 4.700 4.320 0.000 0.000 0.243 193 A C 0.208 177.838 177.584 0.077 0.000 1.076 193 A CA 0.259 52.328 52.037 0.053 0.000 0.773 193 A CB 0.050 19.069 19.000 0.032 0.000 1.010 193 A HN 0.470 nan 8.150 nan 0.000 0.493 194 K N 1.838 122.312 120.400 0.124 0.000 2.323 194 K HA 0.489 4.809 4.320 0.000 0.000 0.259 194 K C -0.641 176.083 176.600 0.207 0.000 0.947 194 K CA -0.315 56.053 56.287 0.136 0.000 0.819 194 K CB 2.004 34.545 32.500 0.069 0.000 1.109 194 K HN 0.733 nan 8.250 nan 0.000 0.429 195 R N 1.755 122.350 120.500 0.158 0.000 2.599 195 R HA 0.192 4.532 4.340 0.000 0.000 0.295 195 R C -0.875 175.435 176.300 0.016 0.000 0.963 195 R CA -0.795 55.346 56.100 0.070 0.000 0.883 195 R CB 2.162 32.370 30.300 -0.153 0.000 1.171 195 R HN 0.593 nan 8.270 nan 0.000 0.450 196 E N 2.959 123.211 120.200 0.086 0.000 2.229 196 E HA 0.201 4.551 4.350 0.000 0.000 0.283 196 E C -1.236 175.371 176.600 0.012 0.000 1.030 196 E CA -0.326 56.151 56.400 0.129 0.000 0.836 196 E CB 0.622 30.443 29.700 0.203 0.000 1.068 196 E HN 0.292 nan 8.360 nan 0.000 0.401 197 F N 4.816 124.964 119.950 0.330 0.000 2.427 197 F HA 0.299 4.826 4.527 0.000 0.000 0.348 197 F C -0.360 175.813 175.800 0.623 0.000 1.125 197 F CA -0.943 57.366 58.000 0.515 0.000 0.989 197 F CB 1.151 40.413 39.000 0.437 0.000 1.165 197 F HN 0.352 nan 8.300 nan 0.000 0.442 198 L N 5.553 127.110 121.223 0.557 0.000 2.280 198 L HA 0.444 4.784 4.340 0.000 0.000 0.287 198 L C -0.893 175.943 176.870 -0.058 0.000 1.023 198 L CA -0.679 54.344 54.840 0.305 0.000 0.819 198 L CB 0.217 42.418 42.059 0.237 0.000 1.212 198 L HN 0.477 nan 8.230 nan 0.000 0.420 199 Y N 4.488 124.546 120.300 -0.402 0.000 2.610 199 Y HA 0.177 4.727 4.550 0.000 0.000 0.332 199 Y C 1.308 176.872 175.900 -0.560 0.000 1.201 199 Y CA 0.107 57.715 58.100 -0.819 0.000 1.465 199 Y CB 1.108 39.289 38.460 -0.464 0.000 1.283 199 Y HN 0.855 nan 8.280 nan 0.000 0.563 200 A N 5.806 128.173 122.820 -0.754 0.000 1.948 200 A HA -0.251 4.069 4.320 0.000 0.000 0.220 200 A C 2.240 179.161 177.584 -1.106 0.000 1.177 200 A CA 2.116 53.498 52.037 -1.092 0.000 0.636 200 A CB -0.516 17.379 19.000 -1.841 0.000 0.815 200 A HN 0.852 nan 8.150 nan 0.000 0.449 201 K N -0.514 119.053 120.400 -1.388 0.000 2.097 201 K HA -0.151 4.169 4.320 0.000 0.000 0.206 201 K C 1.284 177.683 176.600 -0.336 0.000 1.049 201 K CA 1.618 57.460 56.287 -0.741 0.000 0.933 201 K CB -0.092 31.821 32.500 -0.978 0.000 0.717 201 K HN 0.423 nan 8.250 nan 0.000 0.442 202 D N -0.373 119.866 120.400 -0.269 0.000 2.269 202 D HA -0.059 4.581 4.640 0.000 0.000 0.208 202 D C 1.567 177.915 176.300 0.081 0.000 0.963 202 D CA 0.972 55.015 54.000 0.071 0.000 0.864 202 D CB 0.103 41.034 40.800 0.219 0.000 0.936 202 D HN 0.285 nan 8.370 nan 0.000 0.505 203 A N 0.988 123.732 122.820 -0.126 0.000 1.898 203 A HA 0.092 4.412 4.320 0.000 0.000 0.214 203 A C 2.289 179.790 177.584 -0.139 0.000 1.183 203 A CA 1.523 53.461 52.037 -0.166 0.000 0.622 203 A CB -0.463 18.209 19.000 -0.547 0.000 0.824 203 A HN 0.195 nan 8.150 nan 0.000 0.444 204 A N -0.022 122.691 122.820 -0.178 0.000 2.019 204 A HA -0.146 4.174 4.320 0.000 0.000 0.219 204 A C 2.077 179.665 177.584 0.007 0.000 1.164 204 A CA 1.943 53.933 52.037 -0.079 0.000 0.644 204 A CB -0.408 18.557 19.000 -0.058 0.000 0.805 204 A HN 0.573 nan 8.150 nan 0.000 0.449 205 K N 0.516 120.939 120.400 0.038 0.000 2.025 205 K HA -0.153 4.167 4.320 0.000 0.000 0.207 205 K C 2.277 178.926 176.600 0.081 0.000 1.049 205 K CA 1.835 58.199 56.287 0.128 0.000 0.933 205 K CB -0.239 32.376 32.500 0.191 0.000 0.714 205 K HN 0.575 nan 8.250 nan 0.000 0.438 206 S N 0.029 115.635 115.700 -0.157 0.000 2.399 206 S HA -0.102 4.368 4.470 0.000 0.000 0.231 206 S C 2.024 176.520 174.600 -0.173 0.000 1.022 206 S CA 1.212 59.068 58.200 -0.574 0.000 0.983 206 S CB -0.498 62.030 63.200 -1.120 0.000 0.803 206 S HN 0.133 nan 8.310 nan 0.000 0.480 207 V N 2.340 122.242 119.914 -0.019 0.000 2.295 207 V HA -0.141 3.979 4.120 0.000 0.000 0.246 207 V C 2.565 178.691 176.094 0.054 0.000 1.049 207 V CA 1.589 63.911 62.300 0.036 0.000 1.024 207 V CB -0.687 31.174 31.823 0.063 0.000 0.648 207 V HN 0.461 nan 8.190 nan 0.000 0.447 208 I N -0.760 119.874 120.570 0.106 0.000 2.163 208 I HA -0.251 3.919 4.170 0.000 0.000 0.243 208 I C 2.433 178.638 176.117 0.147 0.000 1.085 208 I CA 2.059 63.440 61.300 0.134 0.000 1.347 208 I CB -1.297 36.820 38.000 0.194 0.000 1.044 208 I HN 0.312 nan 8.210 nan 0.000 0.408 209 Y N 0.973 121.263 120.300 -0.017 0.000 2.373 209 Y HA -0.021 4.529 4.550 0.000 0.000 0.293 209 Y C 2.593 178.447 175.900 -0.077 0.000 1.129 209 Y CA 0.933 59.025 58.100 -0.014 0.000 1.226 209 Y CB -0.782 37.710 38.460 0.053 0.000 1.000 209 Y HN 0.128 nan 8.280 nan 0.000 0.549 210 A N -0.616 122.219 122.820 0.026 0.000 1.970 210 A HA -0.034 4.286 4.320 0.000 0.000 0.216 210 A C 2.071 179.634 177.584 -0.034 0.000 1.170 210 A CA 0.775 52.764 52.037 -0.080 0.000 0.645 210 A CB -0.862 18.058 19.000 -0.133 0.000 0.816 210 A HN 0.441 nan 8.150 nan 0.000 0.447 211 L N -0.844 120.375 121.223 -0.007 0.000 2.465 211 L HA -0.085 4.255 4.340 0.000 0.000 0.224 211 L C 2.208 179.064 176.870 -0.024 0.000 1.145 211 L CA 0.830 55.666 54.840 -0.006 0.000 0.834 211 L CB -0.160 41.901 42.059 0.004 0.000 0.944 211 L HN 0.364 nan 8.230 nan 0.000 0.451 212 K N -0.501 119.873 120.400 -0.044 0.000 2.186 212 K HA -0.030 4.290 4.320 0.000 0.000 0.202 212 K C 0.549 177.122 176.600 -0.044 0.000 1.052 212 K CA 0.499 56.746 56.287 -0.067 0.000 0.965 212 K CB 0.250 32.673 32.500 -0.127 0.000 0.746 212 K HN 0.172 nan 8.250 nan 0.000 0.457 213 Q N 1.582 121.362 119.800 -0.034 0.000 3.150 213 Q HA -0.021 4.319 4.340 0.000 0.000 0.297 213 Q C 0.429 176.429 176.000 -0.001 0.000 1.382 213 Q CA 0.232 56.025 55.803 -0.016 0.000 1.059 213 Q CB 0.299 29.026 28.738 -0.019 0.000 1.559 213 Q HN 0.488 nan 8.270 nan 0.000 0.548 214 E N -0.405 119.792 120.200 -0.004 0.000 2.333 214 E HA -0.190 4.160 4.350 0.000 0.000 0.198 214 E C 0.459 177.066 176.600 0.010 0.000 1.007 214 E CA 1.029 57.430 56.400 0.002 0.000 0.845 214 E CB 0.194 29.892 29.700 -0.004 0.000 0.766 214 E HN 0.001 nan 8.360 nan 0.000 0.507 215 K N 0.421 120.830 120.400 0.015 0.000 2.358 215 K HA 0.223 4.543 4.320 0.000 0.000 0.200 215 K C -0.310 176.311 176.600 0.034 0.000 1.030 215 K CA -0.106 56.193 56.287 0.020 0.000 1.097 215 K CB 1.192 33.701 32.500 0.016 0.000 0.862 215 K HN -0.073 nan 8.250 nan 0.000 0.534 216 V N 1.947 121.890 119.914 0.047 0.000 2.637 216 V HA 0.160 4.280 4.120 0.000 0.000 0.296 216 V C -0.003 176.150 176.094 0.098 0.000 1.046 216 V CA -0.082 62.270 62.300 0.087 0.000 1.066 216 V CB 1.151 33.042 31.823 0.114 0.000 0.968 216 V HN 0.359 nan 8.190 nan 0.000 0.483 217 S N 3.223 118.982 115.700 0.098 0.000 2.619 217 S HA 0.934 5.404 4.470 0.000 0.000 0.280 217 S C -0.412 174.205 174.600 0.029 0.000 1.150 217 S CA 0.074 58.314 58.200 0.066 0.000 0.978 217 S CB 1.947 65.157 63.200 0.016 0.000 1.041 217 S HN 1.456 nan 8.310 nan 0.000 0.485 218 G N 1.187 109.973 108.800 -0.023 0.000 2.356 218 G HA2 0.538 4.498 3.960 0.000 0.000 0.281 218 G HA3 0.538 4.498 3.960 0.000 0.000 0.281 218 G C -1.517 173.122 174.900 -0.435 0.000 1.246 218 G CA -0.499 44.444 45.100 -0.262 0.000 0.889 218 G HN 0.885 nan 8.290 nan 0.000 0.486 219 T N 0.769 114.874 114.554 -0.749 0.000 2.879 219 T HA 0.668 5.018 4.350 0.000 0.000 0.290 219 T C -1.486 172.757 174.700 -0.761 0.000 0.993 219 T CA -0.072 61.678 62.100 -0.582 0.000 0.975 219 T CB 0.921 69.602 68.868 -0.312 0.000 0.981 219 T HN 0.402 nan 8.240 nan 0.000 0.439 220 F N 1.476 121.391 119.950 -0.058 0.000 2.540 220 F HA 0.436 4.963 4.527 0.000 0.000 0.317 220 F C 0.653 176.422 175.800 -0.051 0.000 1.104 220 F CA -1.154 56.823 58.000 -0.039 0.000 0.913 220 F CB 1.353 40.322 39.000 -0.052 0.000 1.170 220 F HN 0.408 nan 8.300 nan 0.000 0.450 221 N N 3.261 122.073 118.700 0.188 0.000 2.470 221 N HA 0.293 5.033 4.740 0.000 0.000 0.268 221 N C -0.926 174.666 175.510 0.137 0.000 1.136 221 N CA -0.268 52.877 53.050 0.158 0.000 0.961 221 N CB 0.862 39.468 38.487 0.198 0.000 1.067 221 N HN 0.346 nan 8.380 nan 0.000 0.468 222 I N 2.588 123.199 120.570 0.068 0.000 2.479 222 I HA 0.254 4.424 4.170 0.000 0.000 0.279 222 I C 0.940 177.205 176.117 0.247 0.000 1.102 222 I CA -0.143 61.227 61.300 0.116 0.000 1.196 222 I CB -0.121 37.852 38.000 -0.045 0.000 1.427 222 I HN 0.519 nan 8.210 nan 0.000 0.503 223 G N 2.698 111.659 108.800 0.268 0.000 2.511 223 G HA2 0.456 4.416 3.960 0.000 0.000 0.316 223 G HA3 0.456 4.416 3.960 0.000 0.000 0.316 223 G C 0.652 175.726 174.900 0.289 0.000 1.210 223 G CA -0.069 45.188 45.100 0.262 0.000 0.969 223 G HN 0.475 nan 8.290 nan 0.000 0.492 224 S N -1.811 114.047 115.700 0.264 0.000 2.499 224 S HA 0.469 4.939 4.470 0.000 0.000 0.225 224 S C 1.357 176.069 174.600 0.185 0.000 1.050 224 S CA 1.096 59.449 58.200 0.256 0.000 0.928 224 S CB 0.514 63.914 63.200 0.332 0.000 0.803 224 S HN 1.625 nan 8.310 nan 0.000 0.506 225 G N 0.441 109.339 108.800 0.163 0.000 3.594 225 G HA2 0.221 4.181 3.960 0.000 0.000 0.107 225 G HA3 0.221 4.181 3.960 0.000 0.000 0.107 225 G C -0.650 174.283 174.900 0.055 0.000 1.307 225 G CA 0.454 45.618 45.100 0.106 0.000 1.089 225 G HN 0.334 nan 8.290 nan 0.000 0.364 226 D N -0.127 120.295 120.400 0.036 0.000 4.423 226 D HA 0.065 4.705 4.640 0.000 0.000 0.097 226 D C 0.165 176.531 176.300 0.111 0.000 0.399 226 D CA 0.769 54.831 54.000 0.104 0.000 0.579 226 D CB -1.368 39.552 40.800 0.200 0.000 1.634 226 D HN 0.953 nan 8.370 nan 0.000 0.054 227 A N 1.489 124.302 122.820 -0.011 0.000 2.309 227 A HA 0.631 4.951 4.320 0.000 0.000 0.290 227 A C 0.228 177.810 177.584 -0.004 0.000 1.206 227 A CA -0.041 51.990 52.037 -0.010 0.000 0.850 227 A CB 0.466 19.310 19.000 -0.259 0.000 1.118 227 A HN 0.275 nan 8.150 nan 0.000 0.523 228 L N 2.126 123.406 121.223 0.096 0.000 2.330 228 L HA 0.570 4.910 4.340 0.000 0.000 0.271 228 L C 0.893 177.803 176.870 0.066 0.000 1.013 228 L CA -0.858 53.994 54.840 0.020 0.000 0.816 228 L CB 2.177 44.145 42.059 -0.151 0.000 1.287 228 L HN 0.830 nan 8.230 nan 0.000 0.435 229 T N -2.914 111.658 114.554 0.030 0.000 2.899 229 T HA 0.180 4.530 4.350 0.000 0.000 0.284 229 T C 0.769 175.495 174.700 0.044 0.000 1.004 229 T CA -0.543 61.593 62.100 0.060 0.000 1.043 229 T CB 0.940 69.851 68.868 0.072 0.000 1.013 229 T HN 0.604 nan 8.240 nan 0.000 0.518 230 N N -0.305 118.442 118.700 0.077 0.000 2.149 230 N HA -0.140 4.600 4.740 0.000 0.000 0.188 230 N C 1.410 176.958 175.510 0.062 0.000 1.019 230 N CA 1.047 54.148 53.050 0.084 0.000 0.857 230 N CB -0.360 38.202 38.487 0.126 0.000 0.997 230 N HN 0.705 nan 8.380 nan 0.000 0.426 231 Y N 2.226 122.502 120.300 -0.040 0.000 2.128 231 Y HA -0.219 4.331 4.550 0.000 0.000 0.284 231 Y C 2.111 177.950 175.900 -0.100 0.000 1.154 231 Y CA 1.582 59.638 58.100 -0.073 0.000 1.149 231 Y CB -0.048 38.380 38.460 -0.053 0.000 0.976 231 Y HN 0.089 nan 8.280 nan 0.000 0.505 232 E N -0.474 119.716 120.200 -0.017 0.000 2.038 232 E HA -0.231 4.119 4.350 0.000 0.000 0.195 232 E C 2.252 178.725 176.600 -0.211 0.000 1.000 232 E CA 1.861 58.190 56.400 -0.117 0.000 0.803 232 E CB -0.479 29.188 29.700 -0.055 0.000 0.750 232 E HN 0.365 nan 8.360 nan 0.000 0.448 233 V N 1.855 121.606 119.914 -0.271 0.000 2.231 233 V HA -0.352 3.768 4.120 0.000 0.000 0.248 233 V C 2.472 178.444 176.094 -0.204 0.000 1.054 233 V CA 2.154 64.246 62.300 -0.348 0.000 1.015 233 V CB -1.024 30.528 31.823 -0.451 0.000 0.638 233 V HN 0.356 nan 8.190 nan 0.000 0.444 234 A N 0.397 123.008 122.820 -0.349 0.000 1.892 234 A HA -0.285 4.035 4.320 0.000 0.000 0.218 234 A C 2.066 179.377 177.584 -0.456 0.000 1.188 234 A CA 2.335 53.976 52.037 -0.660 0.000 0.631 234 A CB -0.829 17.665 19.000 -0.843 0.000 0.822 234 A HN 0.622 nan 8.150 nan 0.000 0.447 235 N N -0.192 118.255 118.700 -0.422 0.000 2.043 235 N HA -0.122 4.618 4.740 0.000 0.000 0.193 235 N C 1.780 177.188 175.510 -0.169 0.000 1.037 235 N CA 2.105 54.955 53.050 -0.334 0.000 0.851 235 N CB -1.112 37.136 38.487 -0.399 0.000 1.027 235 N HN 0.521 nan 8.380 nan 0.000 0.422 236 T N 1.696 116.197 114.554 -0.088 0.000 2.746 236 T HA -0.003 4.347 4.350 0.000 0.000 0.267 236 T C 2.132 176.857 174.700 0.041 0.000 1.039 236 T CA 0.722 62.842 62.100 0.032 0.000 1.142 236 T CB -0.224 68.763 68.868 0.197 0.000 0.866 236 T HN 0.172 nan 8.240 nan 0.000 0.444 237 I N 1.292 121.863 120.570 0.000 0.000 2.179 237 I HA -0.194 3.976 4.170 0.000 0.000 0.242 237 I C 2.433 178.521 176.117 -0.048 0.000 1.088 237 I CA 1.243 62.514 61.300 -0.048 0.000 1.357 237 I CB -0.481 37.378 38.000 -0.236 0.000 1.051 237 I HN 0.320 nan 8.210 nan 0.000 0.409 238 N N 0.776 119.394 118.700 -0.137 0.000 2.021 238 N HA -0.244 4.496 4.740 0.000 0.000 0.198 238 N C 1.567 177.077 175.510 -0.000 0.000 1.041 238 N CA 1.841 54.834 53.050 -0.095 0.000 0.862 238 N CB -0.168 38.222 38.487 -0.161 0.000 1.048 238 N HN 0.332 nan 8.380 nan 0.000 0.427 239 N N 1.218 119.912 118.700 -0.010 0.000 2.013 239 N HA -0.155 4.585 4.740 0.000 0.000 0.195 239 N C 1.690 177.212 175.510 0.018 0.000 1.051 239 N CA 1.462 54.512 53.050 -0.000 0.000 0.851 239 N CB -0.942 37.539 38.487 -0.009 0.000 1.044 239 N HN 0.247 nan 8.380 nan 0.000 0.422 240 A N 0.019 122.876 122.820 0.062 0.000 1.997 240 A HA -0.143 4.177 4.320 0.000 0.000 0.221 240 A C 1.117 178.542 177.584 -0.266 0.000 1.172 240 A CA 1.339 53.372 52.037 -0.007 0.000 0.645 240 A CB -0.788 18.279 19.000 0.112 0.000 0.813 240 A HN 0.290 nan 8.150 nan 0.000 0.454 241 F N -0.523 119.243 119.950 -0.306 0.000 2.668 241 F HA 0.409 4.936 4.527 0.000 0.000 0.297 241 F C 1.680 177.364 175.800 -0.193 0.000 1.124 241 F CA -0.313 57.459 58.000 -0.379 0.000 1.353 241 F CB -0.327 38.607 39.000 -0.110 0.000 0.992 241 F HN 0.291 nan 8.300 nan 0.000 0.524 242 G N 1.289 110.072 108.800 -0.028 0.000 2.269 242 G HA2 -0.403 3.557 3.960 0.000 0.000 0.277 242 G HA3 -0.403 3.557 3.960 0.000 0.000 0.277 242 G C 0.732 175.643 174.900 0.020 0.000 1.008 242 G CA 0.618 45.715 45.100 -0.005 0.000 0.774 242 G HN 0.414 nan 8.290 nan 0.000 0.511 243 N N 0.152 118.872 118.700 0.033 0.000 2.538 243 N HA 0.202 4.942 4.740 0.000 0.000 0.291 243 N C 0.422 175.916 175.510 -0.026 0.000 1.323 243 N CA -0.260 52.795 53.050 0.009 0.000 0.934 243 N CB 0.034 38.530 38.487 0.015 0.000 1.255 243 N HN 0.465 nan 8.380 nan 0.000 0.509 244 K N 0.674 121.059 120.400 -0.024 0.000 2.491 244 K HA -0.027 4.293 4.320 0.000 0.000 0.279 244 K C 0.036 176.607 176.600 -0.047 0.000 1.026 244 K CA 0.340 56.604 56.287 -0.039 0.000 1.070 244 K CB 0.393 32.877 32.500 -0.027 0.000 0.887 244 K HN 0.184 nan 8.250 nan 0.000 0.481 245 D N 0.557 120.915 120.400 -0.069 0.000 2.653 245 D HA -0.194 4.446 4.640 0.000 0.000 0.184 245 D C -0.186 176.073 176.300 -0.068 0.000 0.993 245 D CA 0.965 54.926 54.000 -0.065 0.000 1.027 245 D CB -0.974 39.805 40.800 -0.036 0.000 1.089 245 D HN 0.586 nan 8.370 nan 0.000 0.447 246 N N 0.645 119.302 118.700 -0.072 0.000 2.950 246 N HA 0.178 4.918 4.740 0.000 0.000 0.313 246 N C -0.859 174.590 175.510 -0.101 0.000 1.213 246 N CA 0.225 53.235 53.050 -0.066 0.000 1.184 246 N CB -0.381 38.075 38.487 -0.051 0.000 1.454 246 N HN 0.318 nan 8.380 nan 0.000 0.532 247 L N 2.022 123.187 121.223 -0.096 0.000 2.385 247 L HA 0.567 4.907 4.340 0.000 0.000 0.273 247 L C -1.600 175.241 176.870 -0.049 0.000 0.990 247 L CA -0.796 53.977 54.840 -0.113 0.000 0.821 247 L CB 1.649 43.606 42.059 -0.170 0.000 1.279 247 L HN -0.002 nan 8.230 nan 0.000 0.412 248 L N 6.140 127.341 121.223 -0.036 0.000 2.341 248 L HA 0.609 4.949 4.340 0.000 0.000 0.278 248 L C -1.218 175.655 176.870 0.004 0.000 1.005 248 L CA -0.584 54.250 54.840 -0.009 0.000 0.818 248 L CB 2.110 44.166 42.059 -0.005 0.000 1.259 248 L HN 0.432 nan 8.230 nan 0.000 0.418 249 V N 6.633 126.551 119.914 0.007 0.000 2.333 249 V HA 0.282 4.402 4.120 0.000 0.000 0.274 249 V C 1.226 177.301 176.094 -0.032 0.000 1.028 249 V CA -0.505 61.795 62.300 -0.000 0.000 0.851 249 V CB 1.098 32.923 31.823 0.004 0.000 1.000 249 V HN 0.779 nan 8.190 nan 0.000 0.456 250 K N 2.560 122.930 120.400 -0.049 0.000 2.063 250 K HA -0.044 4.276 4.320 0.000 0.000 0.208 250 K C 0.597 177.122 176.600 -0.125 0.000 1.048 250 K CA 1.210 57.450 56.287 -0.078 0.000 0.928 250 K CB 0.060 32.513 32.500 -0.078 0.000 0.713 250 K HN 0.578 nan 8.250 nan 0.000 0.442 251 N N -0.141 118.447 118.700 -0.186 0.000 2.262 251 N HA 0.325 5.065 4.740 0.000 0.000 0.295 251 N C -2.783 172.654 175.510 -0.121 0.000 1.161 251 N CA -1.621 51.319 53.050 -0.183 0.000 0.767 251 N CB 1.837 40.133 38.487 -0.318 0.000 1.499 251 N HN -0.235 nan 8.380 nan 0.000 0.476 252 P HA 0.368 nan 4.420 nan 0.000 0.276 252 P C -0.265 177.004 177.300 -0.052 0.000 1.261 252 P CA -0.098 62.967 63.100 -0.059 0.000 0.800 252 P CB 0.608 32.281 31.700 -0.044 0.000 1.066 253 N N -2.627 116.049 118.700 -0.040 0.000 6.802 253 N HA -0.148 4.592 4.740 0.000 0.000 0.414 253 N C -0.768 174.727 175.510 -0.024 0.000 0.936 253 N CA 0.712 53.745 53.050 -0.028 0.000 1.204 253 N CB -1.520 36.956 38.487 -0.018 0.000 0.839 253 N HN 0.564 nan 8.380 nan 0.000 0.278 254 A N 0.652 123.465 122.820 -0.012 0.000 2.331 254 A HA 0.339 4.659 4.320 0.000 0.000 0.283 254 A C 1.381 178.976 177.584 0.019 0.000 1.142 254 A CA 0.034 52.069 52.037 -0.004 0.000 0.812 254 A CB 0.424 19.419 19.000 -0.009 0.000 1.074 254 A HN 0.614 nan 8.150 nan 0.000 0.497 255 N N 0.971 119.691 118.700 0.033 0.000 2.013 255 N HA -0.201 4.539 4.740 0.000 0.000 0.195 255 N C 0.598 176.122 175.510 0.023 0.000 1.051 255 N CA 2.098 55.195 53.050 0.078 0.000 0.851 255 N CB -0.253 38.276 38.487 0.069 0.000 1.044 255 N HN 0.830 nan 8.380 nan 0.000 0.422 256 E N -2.955 117.222 120.200 -0.038 0.000 3.916 256 E HA -0.184 4.166 4.350 0.000 0.000 0.331 256 E C 0.621 177.137 176.600 -0.141 0.000 0.729 256 E CA 0.638 56.986 56.400 -0.086 0.000 1.222 256 E CB -1.715 27.966 29.700 -0.032 0.000 1.633 256 E HN 0.552 nan 8.360 nan 0.000 0.437 257 G N 0.038 108.765 108.800 -0.121 0.000 3.042 257 G HA2 0.320 4.280 3.960 0.000 0.000 0.212 257 G HA3 0.320 4.280 3.960 0.000 0.000 0.212 257 G C 0.476 175.267 174.900 -0.182 0.000 1.166 257 G CA -0.016 45.006 45.100 -0.130 0.000 0.767 257 G HN 0.160 nan 8.290 nan 0.000 0.546 258 I N 0.258 120.666 120.570 -0.270 0.000 2.545 258 I HA 0.406 4.576 4.170 0.000 0.000 0.292 258 I C -0.926 174.971 176.117 -0.366 0.000 1.040 258 I CA -0.933 60.236 61.300 -0.219 0.000 1.068 258 I CB 2.060 40.004 38.000 -0.094 0.000 1.251 258 I HN -0.024 nan 8.210 nan 0.000 0.424 259 H N 2.104 121.192 119.070 0.030 0.000 2.670 259 H HA 0.411 4.967 4.556 0.000 0.000 0.361 259 H C -0.337 175.027 175.328 0.060 0.000 1.169 259 H CA -0.494 55.585 56.048 0.052 0.000 1.198 259 H CB 1.822 31.630 29.762 0.076 0.000 1.700 259 H HN 0.431 nan 8.280 nan 0.000 0.542 260 S N 1.204 117.009 115.700 0.176 0.000 2.548 260 S HA 0.359 4.829 4.470 0.000 0.000 0.277 260 S C -0.586 174.023 174.600 0.014 0.000 1.315 260 S CA -0.505 57.746 58.200 0.086 0.000 1.050 260 S CB 0.242 63.462 63.200 0.033 0.000 0.918 260 S HN 0.654 nan 8.310 nan 0.000 0.497 261 S N 2.818 118.539 115.700 0.035 0.000 2.750 261 S HA 0.711 5.181 4.470 0.000 0.000 0.276 261 S C -0.961 173.657 174.600 0.029 0.000 1.165 261 S CA -0.938 57.258 58.200 -0.007 0.000 1.047 261 S CB 0.434 63.921 63.200 0.478 0.000 1.056 261 S HN 0.763 nan 8.310 nan 0.000 0.481 265 S N 1.374 117.152 115.700 0.131 0.000 2.574 265 S HA 0.126 4.596 4.470 0.000 0.000 0.242 265 S C 1.615 176.307 174.600 0.153 0.000 0.982 265 S CA -0.168 58.130 58.200 0.164 0.000 0.977 265 S CB 0.331 63.652 63.200 0.202 0.000 0.814 265 S HN 0.446 nan 8.310 nan 0.000 0.464 266 S N 3.016 118.787 115.700 0.120 0.000 2.404 266 S HA -0.265 4.205 4.470 0.000 0.000 0.230 266 S C 1.973 176.654 174.600 0.135 0.000 1.046 266 S CA 1.507 59.771 58.200 0.106 0.000 1.135 266 S CB -0.332 62.919 63.200 0.086 0.000 1.056 266 S HN 0.580 nan 8.310 nan 0.000 0.426 267 K N 1.215 121.709 120.400 0.157 0.000 2.077 267 K HA -0.232 4.088 4.320 0.000 0.000 0.213 267 K C 2.258 179.009 176.600 0.252 0.000 1.051 267 K CA 1.576 57.989 56.287 0.210 0.000 0.929 267 K CB -0.467 32.175 32.500 0.237 0.000 0.715 267 K HN 0.353 nan 8.250 nan 0.000 0.451 268 A N 1.124 124.098 122.820 0.256 0.000 1.972 268 A HA -0.212 4.108 4.320 0.000 0.000 0.219 268 A C 2.028 179.721 177.584 0.182 0.000 1.169 268 A CA 1.928 54.075 52.037 0.182 0.000 0.635 268 A CB -0.413 18.725 19.000 0.229 0.000 0.810 268 A HN 0.420 nan 8.150 nan 0.000 0.446 269 K N -0.530 119.973 120.400 0.171 0.000 2.057 269 K HA -0.139 4.181 4.320 0.000 0.000 0.206 269 K C 2.109 178.766 176.600 0.096 0.000 1.050 269 K CA 1.566 57.923 56.287 0.115 0.000 0.935 269 K CB -0.102 32.443 32.500 0.074 0.000 0.715 269 K HN 0.612 nan 8.250 nan 0.000 0.439 270 E N -0.250 120.009 120.200 0.099 0.000 2.057 270 E HA -0.105 4.245 4.350 0.000 0.000 0.190 270 E C 1.796 178.447 176.600 0.086 0.000 0.969 270 E CA 0.472 56.923 56.400 0.085 0.000 0.812 270 E CB 0.219 29.968 29.700 0.081 0.000 0.777 270 E HN 0.137 nan 8.360 nan 0.000 0.455 271 L N 0.624 121.906 121.223 0.099 0.000 2.072 271 L HA -0.080 4.260 4.340 0.000 0.000 0.205 271 L C 2.218 179.097 176.870 0.014 0.000 1.079 271 L CA 1.095 55.983 54.840 0.080 0.000 0.752 271 L CB -0.896 41.259 42.059 0.160 0.000 0.906 271 L HN 0.207 nan 8.230 nan 0.000 0.436 272 L N -0.309 120.897 121.223 -0.028 0.000 2.592 272 L HA 0.087 4.427 4.340 0.000 0.000 0.227 272 L C 0.129 177.106 176.870 0.178 0.000 1.127 272 L CA 0.127 54.957 54.840 -0.017 0.000 0.884 272 L CB -0.759 41.199 42.059 -0.167 0.000 1.065 272 L HN 0.275 nan 8.230 nan 0.000 0.457 273 D N -0.125 120.367 120.400 0.154 0.000 2.692 273 D HA -0.313 4.327 4.640 0.000 0.000 0.233 273 D C -0.094 176.349 176.300 0.238 0.000 1.172 273 D CA 0.779 54.888 54.000 0.182 0.000 0.636 273 D CB -1.075 39.837 40.800 0.187 0.000 1.028 273 D HN 0.204 nan 8.370 nan 0.000 0.419 274 F N 1.250 121.202 119.950 0.003 0.000 2.458 274 F HA 0.468 4.995 4.527 0.000 0.000 0.336 274 F C -0.079 175.659 175.800 -0.103 0.000 1.114 274 F CA -0.584 57.332 58.000 -0.139 0.000 0.987 274 F CB 1.530 40.438 39.000 -0.152 0.000 1.130 274 F HN -0.048 nan 8.300 nan 0.000 0.458 275 S N 2.259 117.218 115.700 -1.234 0.000 2.556 275 S HA 0.588 5.058 4.470 0.000 0.000 0.271 275 S C -0.771 173.164 174.600 -1.108 0.000 1.135 275 S CA -0.679 56.894 58.200 -1.044 0.000 0.858 275 S CB 1.100 64.048 63.200 -0.419 0.000 1.114 275 S HN 0.875 nan 8.310 nan 0.000 0.468 276 T N 0.006 114.177 114.554 -0.639 0.000 2.907 276 T HA 0.320 4.670 4.350 0.000 0.000 0.298 276 T C 0.140 174.782 174.700 -0.097 0.000 1.017 276 T CA -0.300 61.661 62.100 -0.232 0.000 1.118 276 T CB 0.388 69.276 68.868 0.034 0.000 0.948 276 T HN 0.529 nan 8.240 nan 0.000 0.531 277 D N 0.879 121.297 120.400 0.030 0.000 2.117 277 D HA 0.036 4.676 4.640 0.000 0.000 0.198 277 D C 0.159 176.412 176.300 -0.078 0.000 0.982 277 D CA 1.432 55.410 54.000 -0.035 0.000 0.828 277 D CB -0.127 40.665 40.800 -0.013 0.000 0.967 277 D HN 0.654 nan 8.370 nan 0.000 0.464 278 Y N 0.367 120.742 120.300 0.125 0.000 2.534 278 Y HA 0.351 4.901 4.550 0.000 0.000 0.329 278 Y C 0.808 176.807 175.900 0.164 0.000 1.154 278 Y CA -1.240 56.958 58.100 0.163 0.000 1.192 278 Y CB 0.789 39.412 38.460 0.272 0.000 1.275 278 Y HN -0.144 nan 8.280 nan 0.000 0.491 279 N N -0.503 118.389 118.700 0.321 0.000 2.469 279 N HA 0.177 4.917 4.740 0.000 0.000 0.286 279 N C 0.048 175.758 175.510 0.332 0.000 1.275 279 N CA -0.946 52.282 53.050 0.297 0.000 0.790 279 N CB 0.178 38.782 38.487 0.194 0.000 1.446 279 N HN 0.626 nan 8.380 nan 0.000 0.501 280 F N 0.616 120.685 119.950 0.199 0.000 2.087 280 F HA -0.201 4.326 4.527 0.000 0.000 0.299 280 F C 2.164 178.012 175.800 0.080 0.000 1.100 280 F CA 2.605 60.684 58.000 0.132 0.000 1.226 280 F CB -0.195 38.809 39.000 0.006 0.000 0.983 280 F HN 0.692 nan 8.300 nan 0.000 0.479 281 A N -1.209 121.677 122.820 0.110 0.000 1.930 281 A HA -0.132 4.188 4.320 0.000 0.000 0.217 281 A C 2.131 179.720 177.584 0.007 0.000 1.175 281 A CA 2.017 54.068 52.037 0.024 0.000 0.627 281 A CB -1.261 17.787 19.000 0.079 0.000 0.815 281 A HN 0.408 nan 8.150 nan 0.000 0.443 282 T N 0.016 114.614 114.554 0.073 0.000 2.777 282 T HA 0.034 4.384 4.350 0.000 0.000 0.266 282 T C 2.220 177.019 174.700 0.165 0.000 1.040 282 T CA 1.424 63.596 62.100 0.120 0.000 1.141 282 T CB -0.345 68.610 68.868 0.144 0.000 0.868 282 T HN 0.566 nan 8.240 nan 0.000 0.444 283 A N 0.790 123.660 122.820 0.083 0.000 1.902 283 A HA -0.039 4.281 4.320 0.000 0.000 0.217 283 A C 2.506 179.871 177.584 -0.364 0.000 1.181 283 A CA 1.379 53.217 52.037 -0.332 0.000 0.623 283 A CB -0.843 17.855 19.000 -0.503 0.000 0.818 283 A HN 0.373 nan 8.150 nan 0.000 0.443 284 V N -0.125 119.629 119.914 -0.267 0.000 2.591 284 V HA -0.192 3.928 4.120 0.000 0.000 0.249 284 V C 2.260 178.346 176.094 -0.012 0.000 1.053 284 V CA 1.815 64.044 62.300 -0.118 0.000 1.068 284 V CB -0.834 30.904 31.823 -0.143 0.000 0.689 284 V HN 0.598 nan 8.190 nan 0.000 0.462 285 E N 0.065 120.251 120.200 -0.023 0.000 2.130 285 E HA -0.315 4.035 4.350 0.000 0.000 0.196 285 E C 2.239 178.829 176.600 -0.018 0.000 0.998 285 E CA 1.866 58.263 56.400 -0.004 0.000 0.806 285 E CB -0.010 29.701 29.700 0.017 0.000 0.738 285 E HN 0.731 nan 8.360 nan 0.000 0.459 286 E N 0.418 120.601 120.200 -0.028 0.000 2.086 286 E HA -0.106 4.244 4.350 0.000 0.000 0.190 286 E C 2.132 178.649 176.600 -0.138 0.000 0.975 286 E CA 0.338 56.715 56.400 -0.038 0.000 0.813 286 E CB 0.065 29.811 29.700 0.076 0.000 0.768 286 E HN 0.178 nan 8.360 nan 0.000 0.457 287 I N 0.939 121.420 120.570 -0.149 0.000 2.163 287 I HA -0.304 3.866 4.170 0.000 0.000 0.243 287 I C 2.610 178.590 176.117 -0.227 0.000 1.085 287 I CA 1.667 62.861 61.300 -0.176 0.000 1.347 287 I CB -0.586 37.284 38.000 -0.217 0.000 1.044 287 I HN 0.309 nan 8.210 nan 0.000 0.408 288 H N 1.561 120.421 119.070 -0.350 0.000 2.265 288 H HA -0.204 4.352 4.556 0.000 0.000 0.295 288 H C 1.909 177.015 175.328 -0.370 0.000 1.084 288 H CA 1.677 57.367 56.048 -0.598 0.000 1.261 288 H CB -0.412 28.709 29.762 -1.068 0.000 1.360 288 H HN 0.153 nan 8.280 nan 0.000 0.487 289 L N 0.706 121.647 121.223 -0.470 0.000 2.784 289 L HA 0.056 4.396 4.340 0.000 0.000 0.247 289 L C -0.372 176.276 176.870 -0.371 0.000 1.162 289 L CA 0.603 55.190 54.840 -0.422 0.000 0.881 289 L CB -1.006 40.929 42.059 -0.207 0.000 1.032 289 L HN 0.298 nan 8.230 nan 0.000 0.446 293 G N 0.000 108.820 108.800 0.034 0.000 5.446 293 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 293 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 293 G CA 0.000 45.134 45.100 0.057 0.000 0.502 293 G HN 0.000 nan 8.290 nan 0.000 0.925