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 1xpm_1_A DATA FIRST_RESID 2 DATA SEQUENCE AIGIDKINFY VPKYYVDMAK LAEARQVDPN KFLIGIGQTE MAVSPVNQDI DATA SEQUENCE VSMGANAAKD IITDEDKKKI GMVIVATESA VDAAKAAAVQ IHNLLGIQPF DATA SEQUENCE ARCFEMKEAC YAATPAIQLA KDYLATRPNE KVLVIATDTA RYGLNSGGEP DATA SEQUENCE TQGAGAVAMV IAHNPSILAL NEDAVAYTED VYDFWRPTGH KYPLVDGALS DATA SEQUENCE KDAYIRSFQQ SWNEYAKRQG KSLADFASLC FHVPFTKMGK KALESIIDNA DATA SEQUENCE DETTQERLRS GYEDAVDYNR YVGNIYTGSL YLSLISLLEN RDLQAGETIG DATA SEQUENCE LFSYGSGSVG EFYSATLVEG YKDHLDQAAH KALLNNRTEV SVDAYETFFK DATA SEQUENCE RFDDVEFDEE QDAVHEDRHI FYLSNIENNV REYHRPELE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.594 177.584 0.017 0.000 1.274 2 A CA 0.000 52.067 52.037 0.050 0.000 0.836 2 A CB 0.000 19.028 19.000 0.047 0.000 0.831 3 I N 0.964 121.514 120.570 -0.034 0.000 2.619 3 I HA 0.763 4.934 4.170 0.001 0.000 0.292 3 I C 0.580 176.664 176.117 -0.056 0.000 1.100 3 I CA -0.034 61.196 61.300 -0.118 0.000 1.043 3 I CB 2.522 40.389 38.000 -0.221 0.000 1.239 3 I HN 1.306 nan 8.210 nan 0.000 0.420 4 G N 5.155 113.924 108.800 -0.052 0.000 2.393 4 G HA2 0.364 4.325 3.960 0.001 0.000 0.264 4 G HA3 0.364 4.325 3.960 0.001 0.000 0.264 4 G C -1.363 173.531 174.900 -0.010 0.000 1.221 4 G CA -0.823 44.267 45.100 -0.017 0.000 0.912 4 G HN 0.399 nan 8.290 nan 0.000 0.483 5 I N 1.585 122.164 120.570 0.016 0.000 2.421 5 I HA 0.178 4.348 4.170 0.001 0.000 0.291 5 I C 0.774 176.907 176.117 0.025 0.000 1.089 5 I CA 0.111 61.426 61.300 0.024 0.000 1.354 5 I CB 1.375 39.409 38.000 0.056 0.000 1.413 5 I HN 0.621 nan 8.210 nan 0.000 0.513 6 D N 5.541 125.950 120.400 0.015 0.000 2.262 6 D HA 0.081 4.722 4.640 0.001 0.000 0.212 6 D C 0.089 176.406 176.300 0.028 0.000 0.964 6 D CA 1.180 55.181 54.000 0.002 0.000 0.875 6 D CB 0.550 41.349 40.800 -0.003 0.000 0.996 6 D HN 0.400 nan 8.370 nan 0.000 0.497 7 K N -0.169 120.264 120.400 0.054 0.000 2.527 7 K HA 0.546 4.866 4.320 0.001 0.000 0.260 7 K C -1.416 175.244 176.600 0.100 0.000 0.937 7 K CA -0.780 55.561 56.287 0.089 0.000 0.826 7 K CB 3.080 35.627 32.500 0.078 0.000 1.359 7 K HN -0.044 nan 8.250 nan 0.000 0.434 8 I N 1.353 122.011 120.570 0.147 0.000 2.775 8 I HA 0.443 4.614 4.170 0.001 0.000 0.295 8 I C -2.056 174.208 176.117 0.245 0.000 1.287 8 I CA -0.338 61.064 61.300 0.169 0.000 1.029 8 I CB 2.212 40.319 38.000 0.178 0.000 1.282 8 I HN 0.797 nan 8.210 nan 0.000 0.426 9 N N 4.762 123.609 118.700 0.244 0.000 2.927 9 N HA 0.666 5.406 4.740 0.001 0.000 0.248 9 N C -1.850 173.840 175.510 0.299 0.000 1.443 9 N CA -0.438 52.803 53.050 0.318 0.000 0.870 9 N CB 1.748 40.386 38.487 0.251 0.000 1.444 9 N HN 0.487 nan 8.380 nan 0.000 0.519 10 F N -0.575 119.404 119.950 0.048 0.000 2.664 10 F HA 0.764 5.291 4.527 0.000 0.000 0.317 10 F C -1.897 173.974 175.800 0.119 0.000 1.108 10 F CA -0.947 57.075 58.000 0.037 0.000 0.957 10 F CB 1.165 40.131 39.000 -0.056 0.000 1.365 10 F HN 0.440 nan 8.300 nan 0.000 0.475 11 Y N 2.108 122.456 120.300 0.080 0.000 2.470 11 Y HA 0.700 5.251 4.550 0.001 0.000 0.341 11 Y C -1.651 174.327 175.900 0.130 0.000 1.021 11 Y CA -1.143 56.940 58.100 -0.028 0.000 1.025 11 Y CB 2.003 40.474 38.460 0.018 0.000 1.266 11 Y HN 0.874 nan 8.280 nan 0.000 0.448 12 V N 3.261 122.730 119.914 -0.742 0.000 3.040 12 V HA 0.802 4.922 4.120 0.001 0.000 0.312 12 V C -2.859 172.753 176.094 -0.803 0.000 1.115 12 V CA -2.597 59.433 62.300 -0.450 0.000 0.998 12 V CB 1.791 33.546 31.823 -0.113 0.000 1.042 12 V HN 0.688 nan 8.190 nan 0.000 0.433 13 P HA 0.173 nan 4.420 nan 0.000 0.271 13 P C 0.110 177.261 177.300 -0.249 0.000 1.233 13 P CA -0.266 62.702 63.100 -0.221 0.000 0.789 13 P CB 0.651 32.319 31.700 -0.054 0.000 0.951 14 K N -0.123 120.097 120.400 -0.301 0.000 2.525 14 K HA 0.003 4.323 4.320 0.001 0.000 0.192 14 K C -0.314 176.024 176.600 -0.435 0.000 1.029 14 K CA 0.602 56.653 56.287 -0.394 0.000 1.029 14 K CB -0.371 31.826 32.500 -0.505 0.000 0.814 14 K HN 0.325 nan 8.250 nan 0.000 0.503 15 Y N 0.561 120.828 120.300 -0.054 0.000 2.562 15 Y HA 0.422 4.972 4.550 0.000 0.000 0.343 15 Y C -0.466 175.449 175.900 0.025 0.000 1.025 15 Y CA -1.696 56.355 58.100 -0.081 0.000 1.082 15 Y CB 1.422 39.741 38.460 -0.235 0.000 1.264 15 Y HN 0.111 nan 8.280 nan 0.000 0.478 16 Y N -1.347 119.037 120.300 0.139 0.000 2.624 16 Y HA 0.733 5.283 4.550 0.000 0.000 0.334 16 Y C -2.253 173.669 175.900 0.037 0.000 1.155 16 Y CA -1.569 56.561 58.100 0.050 0.000 1.046 16 Y CB 0.833 39.312 38.460 0.032 0.000 1.316 16 Y HN 0.516 nan 8.280 nan 0.000 0.457 17 V N 2.636 122.622 119.914 0.120 0.000 2.555 17 V HA 0.370 4.491 4.120 0.001 0.000 0.302 17 V C -0.758 175.428 176.094 0.153 0.000 1.038 17 V CA -0.581 61.722 62.300 0.006 0.000 0.887 17 V CB 1.547 33.265 31.823 -0.175 0.000 0.991 17 V HN 0.973 nan 8.190 nan 0.000 0.434 18 D N 6.019 126.508 120.400 0.149 0.000 2.383 18 D HA 0.068 4.708 4.640 0.001 0.000 0.252 18 D C 1.053 177.410 176.300 0.096 0.000 1.166 18 D CA -0.393 53.712 54.000 0.176 0.000 0.879 18 D CB 1.432 42.326 40.800 0.157 0.000 1.164 18 D HN 0.510 nan 8.370 nan 0.000 0.462 19 M N 3.420 123.076 119.600 0.093 0.000 2.279 19 M HA -0.128 4.352 4.480 0.001 0.000 0.264 19 M C 1.984 178.399 176.300 0.191 0.000 1.062 19 M CA 0.810 56.183 55.300 0.123 0.000 1.099 19 M CB -1.268 31.387 32.600 0.093 0.000 1.394 19 M HN 0.547 nan 8.290 nan 0.000 0.426 20 A N 0.206 123.093 122.820 0.112 0.000 1.898 20 A HA -0.133 4.187 4.320 0.001 0.000 0.216 20 A C 2.257 179.868 177.584 0.044 0.000 1.181 20 A CA 1.232 53.305 52.037 0.061 0.000 0.620 20 A CB -0.304 18.721 19.000 0.043 0.000 0.819 20 A HN 0.303 nan 8.150 nan 0.000 0.442 21 K N -0.557 119.878 120.400 0.058 0.000 2.057 21 K HA -0.081 4.239 4.320 0.001 0.000 0.206 21 K C 1.869 178.501 176.600 0.052 0.000 1.050 21 K CA 1.126 57.439 56.287 0.043 0.000 0.935 21 K CB -0.767 31.759 32.500 0.042 0.000 0.715 21 K HN 0.440 nan 8.250 nan 0.000 0.439 22 L N 1.322 122.595 121.223 0.083 0.000 2.083 22 L HA -0.083 4.258 4.340 0.001 0.000 0.209 22 L C 2.206 179.184 176.870 0.179 0.000 1.083 22 L CA 1.729 56.641 54.840 0.120 0.000 0.752 22 L CB -0.712 41.403 42.059 0.093 0.000 0.899 22 L HN 0.140 nan 8.230 nan 0.000 0.433 23 A N -0.923 121.970 122.820 0.123 0.000 1.877 23 A HA -0.200 4.121 4.320 0.001 0.000 0.216 23 A C 2.199 179.698 177.584 -0.143 0.000 1.186 23 A CA 1.824 53.723 52.037 -0.231 0.000 0.620 23 A CB -0.870 17.848 19.000 -0.469 0.000 0.822 23 A HN 0.465 nan 8.150 nan 0.000 0.443 24 E N -0.686 119.473 120.200 -0.068 0.000 2.110 24 E HA -0.054 4.296 4.350 0.001 0.000 0.193 24 E C 2.329 178.914 176.600 -0.024 0.000 0.988 24 E CA 1.027 57.398 56.400 -0.049 0.000 0.804 24 E CB -0.755 28.930 29.700 -0.025 0.000 0.745 24 E HN 0.816 nan 8.360 nan 0.000 0.458 25 A N 0.600 123.423 122.820 0.005 0.000 2.067 25 A HA -0.031 4.289 4.320 0.001 0.000 0.217 25 A C 1.952 179.547 177.584 0.018 0.000 1.156 25 A CA 0.797 52.847 52.037 0.021 0.000 0.683 25 A CB -0.118 18.912 19.000 0.050 0.000 0.808 25 A HN 0.077 nan 8.150 nan 0.000 0.455 26 R N -0.627 119.883 120.500 0.016 0.000 2.359 26 R HA 0.118 4.458 4.340 0.001 0.000 0.231 26 R C -0.122 176.160 176.300 -0.030 0.000 0.913 26 R CA 0.471 56.581 56.100 0.016 0.000 1.075 26 R CB -0.300 30.050 30.300 0.084 0.000 1.087 26 R HN 0.478 nan 8.270 nan 0.000 0.515 27 Q N -1.013 118.756 119.800 -0.051 0.000 2.460 27 Q HA -0.102 4.238 4.340 0.001 0.000 0.311 27 Q C -0.064 175.875 176.000 -0.102 0.000 1.396 27 Q CA 0.892 56.657 55.803 -0.065 0.000 0.838 27 Q CB -3.049 25.665 28.738 -0.040 0.000 1.140 27 Q HN 0.469 nan 8.270 nan 0.000 0.415 28 V N -4.149 115.663 119.914 -0.171 0.000 3.114 28 V HA 0.770 4.890 4.120 0.001 0.000 0.308 28 V C -0.124 175.804 176.094 -0.276 0.000 1.168 28 V CA -1.119 61.039 62.300 -0.236 0.000 1.015 28 V CB 2.437 34.054 31.823 -0.344 0.000 1.050 28 V HN 0.305 nan 8.190 nan 0.000 0.433 29 D N 2.735 122.997 120.400 -0.231 0.000 2.458 29 D HA 0.223 4.864 4.640 0.001 0.000 0.243 29 D C -1.650 174.489 176.300 -0.268 0.000 1.146 29 D CA -1.091 52.794 54.000 -0.191 0.000 0.877 29 D CB 2.038 42.761 40.800 -0.129 0.000 1.176 29 D HN 0.406 nan 8.370 nan 0.000 0.461 30 P HA -0.131 nan 4.420 nan 0.000 0.216 30 P C 0.871 178.099 177.300 -0.119 0.000 1.150 30 P CA 0.899 63.894 63.100 -0.175 0.000 0.843 30 P CB 0.252 31.905 31.700 -0.078 0.000 0.787 31 N N -0.604 118.045 118.700 -0.086 0.000 2.443 31 N HA -0.145 4.595 4.740 0.001 0.000 0.184 31 N C 1.569 177.063 175.510 -0.026 0.000 1.037 31 N CA 0.816 53.845 53.050 -0.036 0.000 0.896 31 N CB -0.362 38.108 38.487 -0.028 0.000 0.959 31 N HN 0.300 nan 8.380 nan 0.000 0.442 32 K N -0.078 120.264 120.400 -0.097 0.000 2.097 32 K HA -0.087 4.233 4.320 0.001 0.000 0.206 32 K C 1.181 177.866 176.600 0.142 0.000 1.049 32 K CA 1.042 57.299 56.287 -0.049 0.000 0.933 32 K CB 0.024 32.411 32.500 -0.187 0.000 0.717 32 K HN -0.049 nan 8.250 nan 0.000 0.442 33 F N 0.975 120.885 119.950 -0.066 0.000 2.220 33 F HA 0.056 4.584 4.527 0.000 0.000 0.290 33 F C 2.062 177.822 175.800 -0.066 0.000 1.080 33 F CA 0.415 58.363 58.000 -0.085 0.000 1.318 33 F CB -0.928 38.019 39.000 -0.088 0.000 1.063 33 F HN -0.076 nan 8.300 nan 0.000 0.498 34 L N -0.563 120.750 121.223 0.151 0.000 2.046 34 L HA -0.216 4.124 4.340 0.001 0.000 0.208 34 L C 2.134 179.030 176.870 0.043 0.000 1.077 34 L CA 1.036 55.914 54.840 0.064 0.000 0.747 34 L CB -0.373 41.710 42.059 0.040 0.000 0.896 34 L HN 0.078 nan 8.230 nan 0.000 0.432 35 I N -1.351 119.249 120.570 0.050 0.000 3.194 35 I HA 0.089 4.259 4.170 0.001 0.000 0.271 35 I C 2.579 178.737 176.117 0.068 0.000 1.150 35 I CA 1.101 62.428 61.300 0.047 0.000 1.440 35 I CB -1.776 36.243 38.000 0.031 0.000 1.276 35 I HN 0.104 nan 8.210 nan 0.000 0.457 36 G N 2.012 110.854 108.800 0.071 0.000 2.491 36 G HA2 -0.194 3.766 3.960 0.001 0.000 0.218 36 G HA3 -0.194 3.766 3.960 0.001 0.000 0.218 36 G C 1.689 176.658 174.900 0.115 0.000 1.180 36 G CA 0.934 46.083 45.100 0.083 0.000 0.774 36 G HN 0.341 nan 8.290 nan 0.000 0.562 37 I N -0.084 120.539 120.570 0.089 0.000 3.265 37 I HA 0.237 4.407 4.170 0.001 0.000 0.282 37 I C 1.814 178.040 176.117 0.182 0.000 1.207 37 I CA 0.576 61.907 61.300 0.052 0.000 1.449 37 I CB 0.232 38.069 38.000 -0.271 0.000 1.121 37 I HN 0.341 nan 8.210 nan 0.000 0.442 38 G N 2.051 110.907 108.800 0.094 0.000 2.204 38 G HA2 -0.164 3.796 3.960 0.001 0.000 0.244 38 G HA3 -0.164 3.796 3.960 0.001 0.000 0.244 38 G C -0.196 174.695 174.900 -0.016 0.000 1.062 38 G CA -0.325 44.809 45.100 0.057 0.000 0.798 38 G HN 0.279 nan 8.290 nan 0.000 0.496 39 Q N -0.909 118.864 119.800 -0.045 0.000 2.375 39 Q HA 0.675 5.015 4.340 0.001 0.000 0.271 39 Q C 0.683 176.619 176.000 -0.106 0.000 1.074 39 Q CA -0.181 55.553 55.803 -0.114 0.000 0.808 39 Q CB 1.884 30.541 28.738 -0.134 0.000 1.327 39 Q HN 0.188 nan 8.270 nan 0.000 0.441 40 T N 0.051 114.498 114.554 -0.179 0.000 3.056 40 T HA 0.173 4.523 4.350 0.001 0.000 0.241 40 T C -0.296 174.388 174.700 -0.025 0.000 1.006 40 T CA 0.391 62.426 62.100 -0.108 0.000 1.115 40 T CB 0.640 69.388 68.868 -0.199 0.000 0.939 40 T HN 0.392 nan 8.240 nan 0.000 0.462 41 E N 0.734 120.904 120.200 -0.051 0.000 2.292 41 E HA 0.466 4.816 4.350 0.001 0.000 0.272 41 E C -1.346 175.250 176.600 -0.006 0.000 0.881 41 E CA -0.392 56.019 56.400 0.019 0.000 0.754 41 E CB 2.677 32.335 29.700 -0.069 0.000 1.201 41 E HN 0.137 nan 8.360 nan 0.000 0.425 42 M N 2.526 122.139 119.600 0.022 0.000 2.129 42 M HA 0.540 5.020 4.480 0.001 0.000 0.348 42 M C -0.726 175.596 176.300 0.037 0.000 1.116 42 M CA -0.460 54.821 55.300 -0.032 0.000 1.022 42 M CB 0.954 33.468 32.600 -0.143 0.000 1.599 42 M HN 0.703 nan 8.290 nan 0.000 0.449 43 A N 4.713 127.548 122.820 0.025 0.000 2.511 43 A HA 0.481 4.802 4.320 0.001 0.000 0.242 43 A C -0.645 176.963 177.584 0.040 0.000 1.069 43 A CA -0.311 51.755 52.037 0.048 0.000 0.763 43 A CB 0.106 19.109 19.000 0.005 0.000 1.001 43 A HN 0.711 nan 8.150 nan 0.000 0.498 44 V N 2.663 122.614 119.914 0.062 0.000 2.495 44 V HA 0.331 4.452 4.120 0.001 0.000 0.298 44 V C 0.249 176.330 176.094 -0.022 0.000 1.031 44 V CA -0.484 61.854 62.300 0.063 0.000 0.871 44 V CB 1.923 33.801 31.823 0.092 0.000 0.988 44 V HN 0.884 nan 8.190 nan 0.000 0.432 45 S N 7.349 123.008 115.700 -0.067 0.000 2.439 45 S HA 0.421 4.891 4.470 0.001 0.000 0.282 45 S C -2.251 172.357 174.600 0.014 0.000 1.170 45 S CA -0.758 57.392 58.200 -0.084 0.000 1.054 45 S CB 1.016 63.993 63.200 -0.371 0.000 0.956 45 S HN 0.647 nan 8.310 nan 0.000 0.490 46 P HA 0.224 nan 4.420 nan 0.000 0.279 46 P C 0.773 178.278 177.300 0.342 0.000 1.252 46 P CA -0.559 62.628 63.100 0.144 0.000 0.811 46 P CB 0.919 32.717 31.700 0.164 0.000 1.035 47 V N 1.227 121.319 119.914 0.296 0.000 2.568 47 V HA -0.216 3.904 4.120 0.001 0.000 0.253 47 V C 2.144 178.255 176.094 0.027 0.000 1.072 47 V CA 2.239 64.563 62.300 0.040 0.000 1.084 47 V CB -1.497 30.220 31.823 -0.178 0.000 0.676 47 V HN 0.707 nan 8.190 nan 0.000 0.469 48 N N -0.012 118.791 118.700 0.173 0.000 2.515 48 N HA -0.088 4.652 4.740 0.001 0.000 0.191 48 N C 0.412 176.106 175.510 0.307 0.000 1.182 48 N CA 0.412 53.618 53.050 0.261 0.000 0.879 48 N CB -0.025 38.567 38.487 0.174 0.000 0.984 48 N HN 0.396 nan 8.380 nan 0.000 0.453 49 Q N 1.625 121.603 119.800 0.297 0.000 2.363 49 Q HA 0.215 4.555 4.340 0.001 0.000 0.265 49 Q C -0.953 175.269 176.000 0.371 0.000 1.032 49 Q CA -0.458 55.550 55.803 0.342 0.000 0.746 49 Q CB 1.716 30.653 28.738 0.332 0.000 1.237 49 Q HN 0.464 nan 8.270 nan 0.000 0.475 50 D N 0.169 120.767 120.400 0.329 0.000 2.569 50 D HA 0.217 4.857 4.640 0.001 0.000 0.266 50 D C 1.386 177.843 176.300 0.261 0.000 1.164 50 D CA -0.766 53.414 54.000 0.301 0.000 1.071 50 D CB 0.607 41.542 40.800 0.224 0.000 1.183 50 D HN 0.425 nan 8.370 nan 0.000 0.613 51 I N -1.748 118.951 120.570 0.215 0.000 2.454 51 I HA -0.158 4.012 4.170 0.001 0.000 0.254 51 I C 1.579 177.744 176.117 0.079 0.000 1.156 51 I CA 0.661 62.051 61.300 0.150 0.000 1.433 51 I CB -0.365 37.711 38.000 0.127 0.000 1.082 51 I HN 0.105 nan 8.210 nan 0.000 0.432 52 V N 2.036 121.988 119.914 0.063 0.000 2.283 52 V HA -0.232 3.888 4.120 0.001 0.000 0.243 52 V C 3.028 179.016 176.094 -0.177 0.000 1.039 52 V CA 2.285 64.519 62.300 -0.111 0.000 1.016 52 V CB -0.748 30.935 31.823 -0.234 0.000 0.650 52 V HN 0.732 nan 8.190 nan 0.000 0.449 53 S N -0.211 115.485 115.700 -0.007 0.000 2.382 53 S HA -0.213 4.258 4.470 0.001 0.000 0.228 53 S C 1.996 176.594 174.600 -0.004 0.000 1.027 53 S CA 1.707 59.930 58.200 0.039 0.000 0.991 53 S CB -0.515 62.879 63.200 0.324 0.000 0.823 53 S HN 0.486 nan 8.310 nan 0.000 0.469 54 M N 1.383 121.035 119.600 0.086 0.000 2.132 54 M HA 0.020 4.500 4.480 0.001 0.000 0.263 54 M C 2.600 178.930 176.300 0.049 0.000 1.065 54 M CA 1.522 56.904 55.300 0.138 0.000 1.122 54 M CB -1.125 31.647 32.600 0.286 0.000 1.365 54 M HN 0.592 nan 8.290 nan 0.000 0.411 55 G N 0.089 108.889 108.800 -0.001 0.000 2.402 55 G HA2 -0.106 3.854 3.960 0.001 0.000 0.216 55 G HA3 -0.106 3.854 3.960 0.001 0.000 0.216 55 G C 1.638 176.462 174.900 -0.127 0.000 1.162 55 G CA 0.958 46.032 45.100 -0.043 0.000 0.777 55 G HN 0.526 nan 8.290 nan 0.000 0.539 56 A N 1.238 123.904 122.820 -0.258 0.000 1.902 56 A HA -0.081 4.240 4.320 0.001 0.000 0.217 56 A C 2.261 179.724 177.584 -0.202 0.000 1.181 56 A CA 1.801 53.579 52.037 -0.430 0.000 0.623 56 A CB -0.427 17.963 19.000 -1.017 0.000 0.818 56 A HN 0.337 nan 8.150 nan 0.000 0.443 57 N N 0.411 119.026 118.700 -0.142 0.000 2.223 57 N HA -0.082 4.658 4.740 0.001 0.000 0.185 57 N C 1.795 177.268 175.510 -0.062 0.000 1.016 57 N CA 1.401 54.358 53.050 -0.155 0.000 0.863 57 N CB -0.452 37.563 38.487 -0.787 0.000 0.983 57 N HN 0.490 nan 8.380 nan 0.000 0.429 58 A N 0.546 123.370 122.820 0.006 0.000 1.929 58 A HA 0.164 4.484 4.320 0.001 0.000 0.216 58 A C 2.236 179.858 177.584 0.063 0.000 1.176 58 A CA 1.576 53.673 52.037 0.100 0.000 0.628 58 A CB -0.385 18.700 19.000 0.143 0.000 0.816 58 A HN 0.298 nan 8.150 nan 0.000 0.444 59 A N 0.732 123.560 122.820 0.013 0.000 2.030 59 A HA 0.019 4.340 4.320 0.001 0.000 0.215 59 A C 2.014 179.610 177.584 0.020 0.000 1.164 59 A CA 1.272 53.312 52.037 0.004 0.000 0.697 59 A CB -0.379 18.593 19.000 -0.046 0.000 0.827 59 A HN 0.655 nan 8.150 nan 0.000 0.457 60 K N -0.030 120.396 120.400 0.044 0.000 2.113 60 K HA -0.210 4.111 4.320 0.001 0.000 0.208 60 K C 0.451 177.088 176.600 0.061 0.000 1.047 60 K CA 1.841 58.183 56.287 0.090 0.000 0.928 60 K CB -0.431 32.200 32.500 0.219 0.000 0.716 60 K HN 0.248 nan 8.250 nan 0.000 0.446 61 D N 1.143 121.575 120.400 0.054 0.000 2.355 61 D HA 0.013 4.653 4.640 0.001 0.000 0.218 61 D C 1.568 177.892 176.300 0.040 0.000 1.004 61 D CA 0.836 54.859 54.000 0.038 0.000 0.880 61 D CB 0.191 41.011 40.800 0.033 0.000 0.911 61 D HN 0.629 nan 8.370 nan 0.000 0.528 62 I N -3.004 117.594 120.570 0.047 0.000 4.050 62 I HA 0.218 4.389 4.170 0.001 0.000 0.327 62 I C -0.340 175.799 176.117 0.037 0.000 1.473 62 I CA -0.214 61.116 61.300 0.050 0.000 1.124 62 I CB 0.612 38.653 38.000 0.068 0.000 1.129 62 I HN -0.325 nan 8.210 nan 0.000 0.428 63 I N 3.448 124.034 120.570 0.027 0.000 2.355 63 I HA 0.295 4.465 4.170 0.001 0.000 0.288 63 I C 0.712 176.838 176.117 0.015 0.000 0.999 63 I CA -0.070 61.239 61.300 0.015 0.000 1.163 63 I CB 1.490 39.490 38.000 -0.000 0.000 1.316 63 I HN 0.225 nan 8.210 nan 0.000 0.454 64 T N 0.891 115.454 114.554 0.016 0.000 2.862 64 T HA 0.280 4.631 4.350 0.001 0.000 0.276 64 T C 0.913 175.617 174.700 0.008 0.000 0.974 64 T CA -0.600 61.508 62.100 0.014 0.000 0.966 64 T CB 1.609 70.489 68.868 0.020 0.000 1.072 64 T HN 0.443 nan 8.240 nan 0.000 0.538 65 D N 0.650 121.054 120.400 0.006 0.000 2.178 65 D HA -0.047 4.593 4.640 0.001 0.000 0.201 65 D C 2.433 178.737 176.300 0.006 0.000 0.980 65 D CA 1.724 55.725 54.000 0.002 0.000 0.842 65 D CB -0.427 40.374 40.800 0.002 0.000 0.948 65 D HN 0.899 nan 8.370 nan 0.000 0.472 66 E N 1.623 121.830 120.200 0.013 0.000 2.072 66 E HA -0.168 4.183 4.350 0.001 0.000 0.190 66 E C 1.723 178.337 176.600 0.022 0.000 0.982 66 E CA 1.175 57.586 56.400 0.019 0.000 0.803 66 E CB -0.579 29.134 29.700 0.022 0.000 0.755 66 E HN 0.193 nan 8.360 nan 0.000 0.453 67 D N 0.428 120.840 120.400 0.020 0.000 2.144 67 D HA -0.126 4.514 4.640 0.001 0.000 0.199 67 D C 1.917 178.226 176.300 0.015 0.000 0.984 67 D CA 1.419 55.432 54.000 0.022 0.000 0.834 67 D CB -0.196 40.615 40.800 0.018 0.000 0.955 67 D HN 0.450 nan 8.370 nan 0.000 0.465 68 K N 0.592 120.992 120.400 0.001 0.000 2.211 68 K HA -0.096 4.225 4.320 0.001 0.000 0.204 68 K C 2.141 178.743 176.600 0.003 0.000 1.047 68 K CA 0.791 57.068 56.287 -0.018 0.000 0.935 68 K CB 0.154 32.633 32.500 -0.036 0.000 0.728 68 K HN -0.071 nan 8.250 nan 0.000 0.452 69 K N 0.626 121.039 120.400 0.021 0.000 2.314 69 K HA 0.056 4.376 4.320 0.001 0.000 0.198 69 K C 1.543 178.180 176.600 0.062 0.000 1.045 69 K CA 0.812 57.124 56.287 0.041 0.000 0.988 69 K CB 0.139 32.662 32.500 0.038 0.000 0.783 69 K HN 0.268 nan 8.250 nan 0.000 0.484 70 K N -0.176 120.259 120.400 0.058 0.000 2.354 70 K HA 0.307 4.627 4.320 0.001 0.000 0.194 70 K C 0.392 177.047 176.600 0.091 0.000 1.038 70 K CA -0.012 56.320 56.287 0.074 0.000 1.052 70 K CB 0.339 32.878 32.500 0.064 0.000 0.861 70 K HN 0.196 nan 8.250 nan 0.000 0.535 71 I N 1.652 122.267 120.570 0.075 0.000 2.505 71 I HA -0.047 4.123 4.170 0.001 0.000 0.287 71 I C 1.303 177.484 176.117 0.107 0.000 1.104 71 I CA 0.071 61.417 61.300 0.076 0.000 1.387 71 I CB 1.103 39.126 38.000 0.039 0.000 1.404 71 I HN 0.223 nan 8.210 nan 0.000 0.528 72 G N 7.175 116.055 108.800 0.132 0.000 2.796 72 G HA2 0.281 4.241 3.960 0.001 0.000 0.210 72 G HA3 0.281 4.241 3.960 0.001 0.000 0.210 72 G C 0.495 175.404 174.900 0.015 0.000 1.146 72 G CA -0.026 45.167 45.100 0.156 0.000 0.779 72 G HN 0.482 nan 8.290 nan 0.000 0.535 73 M N 0.274 119.831 119.600 -0.072 0.000 2.421 73 M HA 0.390 4.871 4.480 0.001 0.000 0.287 73 M C -1.882 174.321 176.300 -0.161 0.000 1.183 73 M CA -0.551 54.646 55.300 -0.171 0.000 0.916 73 M CB 3.282 35.677 32.600 -0.341 0.000 1.701 73 M HN -0.275 nan 8.290 nan 0.000 0.470 74 V N 4.046 123.837 119.914 -0.206 0.000 2.409 74 V HA 0.555 4.676 4.120 0.001 0.000 0.290 74 V C -0.686 175.166 176.094 -0.404 0.000 1.017 74 V CA -0.426 61.747 62.300 -0.212 0.000 0.841 74 V CB 1.763 33.528 31.823 -0.097 0.000 1.003 74 V HN 0.680 nan 8.190 nan 0.000 0.426 75 I N 5.105 125.414 120.570 -0.436 0.000 2.406 75 I HA 0.520 4.691 4.170 0.001 0.000 0.290 75 I C -0.553 175.355 176.117 -0.347 0.000 0.999 75 I CA -0.900 60.041 61.300 -0.598 0.000 1.124 75 I CB 2.136 39.767 38.000 -0.615 0.000 1.289 75 I HN 0.237 nan 8.210 nan 0.000 0.441 76 V N 5.475 125.215 119.914 -0.290 0.000 2.398 76 V HA 0.613 4.733 4.120 0.001 0.000 0.286 76 V C 0.289 176.313 176.094 -0.116 0.000 1.026 76 V CA -0.481 61.721 62.300 -0.162 0.000 0.868 76 V CB 1.611 33.366 31.823 -0.113 0.000 0.982 76 V HN 0.835 nan 8.190 nan 0.000 0.443 77 A N 3.838 126.605 122.820 -0.088 0.000 2.276 77 A HA 0.852 5.173 4.320 0.001 0.000 0.316 77 A C -0.100 177.483 177.584 -0.002 0.000 1.229 77 A CA -0.337 51.667 52.037 -0.055 0.000 0.851 77 A CB 1.390 20.343 19.000 -0.079 0.000 1.165 77 A HN 0.813 nan 8.150 nan 0.000 0.513 78 T N 0.555 115.121 114.554 0.020 0.000 2.830 78 T HA 0.462 4.812 4.350 0.001 0.000 0.322 78 T C -0.541 174.195 174.700 0.061 0.000 1.501 78 T CA 0.135 62.272 62.100 0.062 0.000 1.036 78 T CB 1.208 70.117 68.868 0.068 0.000 1.379 78 T HN 0.817 nan 8.240 nan 0.000 0.493 79 E N 0.845 121.099 120.200 0.090 0.000 2.810 79 E HA 0.366 4.716 4.350 0.001 0.000 0.214 79 E C -0.253 176.417 176.600 0.116 0.000 0.980 79 E CA -0.507 55.931 56.400 0.063 0.000 1.159 79 E CB 0.576 30.257 29.700 -0.031 0.000 1.047 79 E HN 0.232 nan 8.360 nan 0.000 0.484 80 S N 0.992 116.781 115.700 0.148 0.000 2.661 80 S HA 0.457 4.927 4.470 0.001 0.000 0.245 80 S C 0.325 175.001 174.600 0.126 0.000 1.117 80 S CA -0.241 58.058 58.200 0.165 0.000 1.091 80 S CB 0.837 64.165 63.200 0.213 0.000 0.887 80 S HN 0.478 nan 8.310 nan 0.000 0.491 81 A N 1.384 124.260 122.820 0.094 0.000 2.520 81 A HA 0.317 4.638 4.320 0.001 0.000 0.235 81 A C 1.308 178.934 177.584 0.071 0.000 1.065 81 A CA -0.034 52.048 52.037 0.075 0.000 0.764 81 A CB 0.124 19.159 19.000 0.059 0.000 1.002 81 A HN 0.832 nan 8.150 nan 0.000 0.502 82 V N -1.528 118.426 119.914 0.066 0.000 3.578 82 V HA 0.308 4.429 4.120 0.001 0.000 0.290 82 V C 0.277 176.397 176.094 0.043 0.000 1.376 82 V CA 0.716 63.049 62.300 0.055 0.000 1.083 82 V CB -0.301 31.563 31.823 0.068 0.000 0.911 82 V HN 0.775 nan 8.190 nan 0.000 0.433 83 D N -0.288 120.138 120.400 0.043 0.000 2.857 83 D HA 0.620 5.260 4.640 0.001 0.000 0.227 83 D C 0.517 176.838 176.300 0.034 0.000 1.192 83 D CA 0.259 54.280 54.000 0.036 0.000 0.857 83 D CB 2.815 43.638 40.800 0.037 0.000 1.645 83 D HN 0.073 nan 8.370 nan 0.000 0.482 84 A N 1.905 124.743 122.820 0.029 0.000 2.169 84 A HA 0.357 4.677 4.320 0.001 0.000 0.212 84 A C 1.171 178.771 177.584 0.027 0.000 1.153 84 A CA 1.489 53.543 52.037 0.029 0.000 0.756 84 A CB 0.175 19.190 19.000 0.025 0.000 0.813 84 A HN 0.515 nan 8.150 nan 0.000 0.471 85 A N -0.643 122.192 122.820 0.025 0.000 1.971 85 A HA 0.344 4.664 4.320 0.001 0.000 0.200 85 A C 0.988 178.587 177.584 0.025 0.000 1.658 85 A CA 0.394 52.445 52.037 0.023 0.000 0.962 85 A CB -0.092 18.919 19.000 0.018 0.000 1.053 85 A HN 0.253 nan 8.150 nan 0.000 0.533 86 K N 1.649 122.064 120.400 0.025 0.000 2.383 86 K HA 0.481 4.801 4.320 0.001 0.000 0.286 86 K C -0.042 176.574 176.600 0.026 0.000 1.051 86 K CA 0.083 56.384 56.287 0.024 0.000 0.974 86 K CB 0.527 33.042 32.500 0.024 0.000 0.968 86 K HN 0.374 nan 8.250 nan 0.000 0.475 87 A N 3.904 126.740 122.820 0.026 0.000 2.488 87 A HA 0.276 4.596 4.320 0.001 0.000 0.249 87 A C 1.140 178.723 177.584 -0.001 0.000 1.083 87 A CA 0.408 52.458 52.037 0.022 0.000 0.768 87 A CB 0.559 19.582 19.000 0.038 0.000 1.017 87 A HN 0.979 nan 8.150 nan 0.000 0.496 88 A N 2.558 125.373 122.820 -0.007 0.000 2.125 88 A HA 0.158 4.478 4.320 0.001 0.000 0.219 88 A C 2.208 179.753 177.584 -0.066 0.000 1.156 88 A CA 1.939 53.960 52.037 -0.027 0.000 0.671 88 A CB -0.662 18.328 19.000 -0.018 0.000 0.794 88 A HN 1.647 nan 8.150 nan 0.000 0.459 89 A N -0.475 122.301 122.820 -0.074 0.000 2.019 89 A HA 0.023 4.344 4.320 0.001 0.000 0.219 89 A C 2.147 179.689 177.584 -0.070 0.000 1.164 89 A CA 1.650 53.625 52.037 -0.103 0.000 0.644 89 A CB -0.683 18.221 19.000 -0.159 0.000 0.805 89 A HN 0.358 nan 8.150 nan 0.000 0.449 90 V N -0.349 119.532 119.914 -0.056 0.000 2.307 90 V HA -0.304 3.816 4.120 0.001 0.000 0.245 90 V C 2.671 178.754 176.094 -0.020 0.000 1.045 90 V CA 2.341 64.614 62.300 -0.044 0.000 1.024 90 V CB -0.885 30.916 31.823 -0.036 0.000 0.651 90 V HN 0.611 nan 8.190 nan 0.000 0.449 91 Q N -0.203 119.564 119.800 -0.055 0.000 2.079 91 Q HA -0.069 4.271 4.340 0.001 0.000 0.200 91 Q C 2.081 177.971 176.000 -0.184 0.000 0.974 91 Q CA 1.701 57.441 55.803 -0.104 0.000 0.840 91 Q CB -0.363 28.290 28.738 -0.141 0.000 0.898 91 Q HN 0.584 nan 8.270 nan 0.000 0.430 92 I N 0.143 120.596 120.570 -0.196 0.000 2.286 92 I HA -0.289 3.881 4.170 0.001 0.000 0.248 92 I C 2.517 178.524 176.117 -0.183 0.000 1.115 92 I CA 1.225 62.371 61.300 -0.257 0.000 1.392 92 I CB -0.442 37.424 38.000 -0.223 0.000 1.065 92 I HN 0.415 nan 8.210 nan 0.000 0.418 93 H N 1.383 120.346 119.070 -0.178 0.000 2.387 93 H HA -0.209 4.347 4.556 0.001 0.000 0.299 93 H C 1.953 177.205 175.328 -0.126 0.000 1.090 93 H CA 2.180 58.144 56.048 -0.138 0.000 1.332 93 H CB -0.071 29.624 29.762 -0.112 0.000 1.386 93 H HN 0.310 nan 8.280 nan 0.000 0.516 94 N N 0.738 119.419 118.700 -0.030 0.000 2.080 94 N HA -0.100 4.640 4.740 0.001 0.000 0.189 94 N C 2.437 177.867 175.510 -0.134 0.000 1.036 94 N CA 1.372 54.383 53.050 -0.064 0.000 0.846 94 N CB -0.550 37.934 38.487 -0.006 0.000 1.015 94 N HN 0.359 nan 8.380 nan 0.000 0.423 95 L N 0.102 121.211 121.223 -0.189 0.000 2.079 95 L HA -0.112 4.228 4.340 0.001 0.000 0.210 95 L C 1.962 178.737 176.870 -0.158 0.000 1.081 95 L CA 0.866 55.578 54.840 -0.214 0.000 0.752 95 L CB -0.383 41.337 42.059 -0.566 0.000 0.896 95 L HN 0.245 nan 8.230 nan 0.000 0.433 96 L N -0.424 120.660 121.223 -0.231 0.000 2.554 96 L HA 0.112 4.452 4.340 0.001 0.000 0.226 96 L C 1.379 178.169 176.870 -0.133 0.000 1.137 96 L CA 0.423 55.173 54.840 -0.150 0.000 0.863 96 L CB -0.562 41.386 42.059 -0.185 0.000 0.985 96 L HN 0.483 nan 8.230 nan 0.000 0.451 97 G N 1.382 110.073 108.800 -0.182 0.000 2.221 97 G HA2 -0.291 3.670 3.960 0.001 0.000 0.265 97 G HA3 -0.291 3.670 3.960 0.001 0.000 0.265 97 G C 0.232 174.993 174.900 -0.232 0.000 1.041 97 G CA -0.047 44.948 45.100 -0.176 0.000 0.807 97 G HN 0.315 nan 8.290 nan 0.000 0.502 98 I N 0.425 120.750 120.570 -0.409 0.000 2.696 98 I HA 0.234 4.404 4.170 0.001 0.000 0.284 98 I C 1.281 177.223 176.117 -0.292 0.000 1.129 98 I CA -0.655 60.431 61.300 -0.357 0.000 1.410 98 I CB 0.711 38.479 38.000 -0.387 0.000 1.399 98 I HN 0.513 nan 8.210 nan 0.000 0.579 99 Q N 8.049 127.805 119.800 -0.073 0.000 2.333 99 Q HA 0.019 4.360 4.340 0.001 0.000 0.299 99 Q C -2.011 174.046 176.000 0.095 0.000 1.067 99 Q CA -0.667 55.136 55.803 0.001 0.000 0.943 99 Q CB -0.259 28.515 28.738 0.059 0.000 1.233 99 Q HN 0.364 nan 8.270 nan 0.000 0.401 100 P HA -0.157 nan 4.420 nan 0.000 0.220 100 P C -0.485 176.652 177.300 -0.272 0.000 1.148 100 P CA 1.087 64.078 63.100 -0.181 0.000 0.803 100 P CB 0.088 31.513 31.700 -0.459 0.000 0.782 101 F N 1.301 121.299 119.950 0.079 0.000 2.640 101 F HA 0.467 4.995 4.527 0.000 0.000 0.354 101 F C 1.150 176.982 175.800 0.053 0.000 1.213 101 F CA -0.568 57.462 58.000 0.050 0.000 1.314 101 F CB -0.735 38.295 39.000 0.050 0.000 1.679 101 F HN -0.014 nan 8.300 nan 0.000 0.622 102 A N 1.385 124.275 122.820 0.116 0.000 2.539 102 A HA 0.796 5.116 4.320 0.001 0.000 0.296 102 A C -0.309 177.261 177.584 -0.024 0.000 1.073 102 A CA -1.074 50.999 52.037 0.061 0.000 0.700 102 A CB 1.451 20.494 19.000 0.072 0.000 1.296 102 A HN 0.398 nan 8.150 nan 0.000 0.405 103 R N -0.208 120.289 120.500 -0.005 0.000 2.357 103 R HA 0.532 4.873 4.340 0.001 0.000 0.296 103 R C -1.246 175.049 176.300 -0.008 0.000 1.052 103 R CA -0.072 56.052 56.100 0.040 0.000 0.988 103 R CB 0.934 31.313 30.300 0.131 0.000 1.025 103 R HN 0.634 nan 8.270 nan 0.000 0.469 104 C N 4.320 123.637 119.300 0.028 0.000 2.431 104 C HA 0.688 5.148 4.460 0.001 0.000 0.321 104 C C -0.941 174.108 174.990 0.098 0.000 1.202 104 C CA -0.823 58.151 59.018 -0.074 0.000 1.398 104 C CB -0.062 27.588 27.740 -0.150 0.000 2.047 104 C HN 0.894 nan 8.230 nan 0.000 0.465 105 F N 0.256 120.154 119.950 -0.087 0.000 2.807 105 F HA 0.678 5.205 4.527 0.001 0.000 0.316 105 F C -1.015 174.748 175.800 -0.061 0.000 1.162 105 F CA -1.016 56.943 58.000 -0.068 0.000 0.910 105 F CB 0.760 39.720 39.000 -0.067 0.000 1.314 105 F HN 0.374 nan 8.300 nan 0.000 0.454 106 E N 1.434 121.734 120.200 0.167 0.000 2.212 106 E HA 0.636 4.986 4.350 0.001 0.000 0.270 106 E C -1.241 175.463 176.600 0.174 0.000 0.956 106 E CA -1.155 55.284 56.400 0.065 0.000 0.825 106 E CB 2.186 31.917 29.700 0.051 0.000 1.167 106 E HN 0.593 nan 8.360 nan 0.000 0.400 107 M N 2.025 121.668 119.600 0.072 0.000 2.393 107 M HA 0.375 4.855 4.480 0.001 0.000 0.316 107 M C -0.750 175.570 176.300 0.033 0.000 1.087 107 M CA -0.575 54.773 55.300 0.080 0.000 0.937 107 M CB 2.065 34.690 32.600 0.041 0.000 1.668 107 M HN 0.160 nan 8.290 nan 0.000 0.438 108 K N 2.349 122.773 120.400 0.041 0.000 2.482 108 K HA 0.442 4.763 4.320 0.001 0.000 0.251 108 K C -1.440 175.185 176.600 0.041 0.000 0.936 108 K CA -0.254 56.052 56.287 0.033 0.000 0.791 108 K CB 1.581 34.104 32.500 0.039 0.000 1.213 108 K HN 0.579 nan 8.250 nan 0.000 0.428 109 E N 3.696 123.918 120.200 0.036 0.000 2.593 109 E HA 0.236 4.586 4.350 0.001 0.000 0.363 109 E C -0.495 176.103 176.600 -0.003 0.000 1.059 109 E CA 0.586 57.014 56.400 0.047 0.000 0.751 109 E CB -0.179 29.618 29.700 0.162 0.000 1.428 109 E HN 0.901 nan 8.360 nan 0.000 0.396 110 A N 0.890 123.683 122.820 -0.046 0.000 5.481 110 A HA -0.384 3.936 4.320 0.001 0.000 0.318 110 A C 1.672 179.146 177.584 -0.183 0.000 1.837 110 A CA 1.751 53.699 52.037 -0.148 0.000 0.717 110 A CB -2.023 16.847 19.000 -0.217 0.000 1.349 110 A HN 1.432 nan 8.150 nan 0.000 0.388 111 C N -2.946 116.184 119.300 -0.284 0.000 2.613 111 C HA 0.499 4.959 4.460 0.001 0.000 0.273 111 C C 1.808 176.697 174.990 -0.168 0.000 1.304 111 C CA 1.047 59.924 59.018 -0.235 0.000 1.702 111 C CB -1.991 25.503 27.740 -0.410 0.000 1.792 111 C HN 0.891 nan 8.230 nan 0.000 0.588 112 Y N 2.564 122.711 120.300 -0.255 0.000 2.448 112 Y HA 0.315 4.866 4.550 0.000 0.000 0.289 112 Y C 2.336 178.194 175.900 -0.069 0.000 1.114 112 Y CA 0.649 58.640 58.100 -0.182 0.000 1.235 112 Y CB -0.546 37.784 38.460 -0.216 0.000 1.045 112 Y HN 0.231 nan 8.280 nan 0.000 0.554 113 A N 1.111 123.818 122.820 -0.189 0.000 2.009 113 A HA -0.287 4.033 4.320 0.001 0.000 0.222 113 A C 2.375 179.797 177.584 -0.269 0.000 1.175 113 A CA 2.204 54.094 52.037 -0.244 0.000 0.651 113 A CB -1.448 17.501 19.000 -0.085 0.000 0.815 113 A HN 0.635 nan 8.150 nan 0.000 0.459 114 A N -1.580 121.131 122.820 -0.181 0.000 2.014 114 A HA 0.022 4.342 4.320 0.001 0.000 0.218 114 A C 2.227 179.650 177.584 -0.268 0.000 1.163 114 A CA 2.012 53.926 52.037 -0.204 0.000 0.652 114 A CB -0.912 17.995 19.000 -0.155 0.000 0.808 114 A HN 0.454 nan 8.150 nan 0.000 0.449 115 T N 0.834 115.245 114.554 -0.239 0.000 2.701 115 T HA -0.066 4.284 4.350 0.001 0.000 0.263 115 T C -0.278 174.231 174.700 -0.318 0.000 1.040 115 T CA 1.625 63.599 62.100 -0.211 0.000 1.147 115 T CB -1.013 67.762 68.868 -0.155 0.000 0.865 115 T HN 0.467 nan 8.240 nan 0.000 0.426 116 P HA 0.051 nan 4.420 nan 0.000 0.222 116 P C 1.315 178.517 177.300 -0.163 0.000 1.147 116 P CA 1.030 63.992 63.100 -0.231 0.000 0.790 116 P CB -0.124 31.463 31.700 -0.188 0.000 0.780 117 A N 1.405 124.106 122.820 -0.199 0.000 1.858 117 A HA -0.168 4.153 4.320 0.001 0.000 0.216 117 A C 2.303 179.784 177.584 -0.171 0.000 1.190 117 A CA 1.983 53.919 52.037 -0.167 0.000 0.617 117 A CB -1.604 17.270 19.000 -0.211 0.000 0.827 117 A HN 0.332 nan 8.150 nan 0.000 0.443 118 I N -3.609 116.830 120.570 -0.218 0.000 2.439 118 I HA -0.158 4.013 4.170 0.001 0.000 0.251 118 I C 2.072 178.095 176.117 -0.157 0.000 1.139 118 I CA 1.329 62.512 61.300 -0.195 0.000 1.438 118 I CB -0.500 37.358 38.000 -0.237 0.000 1.085 118 I HN 0.149 nan 8.210 nan 0.000 0.427 119 Q N 1.629 121.322 119.800 -0.179 0.000 2.083 119 Q HA 0.006 4.346 4.340 0.001 0.000 0.198 119 Q C 2.423 178.383 176.000 -0.066 0.000 0.969 119 Q CA 1.510 57.224 55.803 -0.149 0.000 0.838 119 Q CB -0.278 28.358 28.738 -0.171 0.000 0.900 119 Q HN 0.608 nan 8.270 nan 0.000 0.436 120 L N 0.079 121.275 121.223 -0.045 0.000 2.217 120 L HA -0.054 4.286 4.340 0.001 0.000 0.211 120 L C 2.369 179.265 176.870 0.043 0.000 1.107 120 L CA 0.648 55.496 54.840 0.013 0.000 0.783 120 L CB -0.515 41.562 42.059 0.030 0.000 0.919 120 L HN 0.088 nan 8.230 nan 0.000 0.442 121 A N 0.492 123.311 122.820 -0.003 0.000 1.902 121 A HA -0.250 4.070 4.320 0.001 0.000 0.217 121 A C 2.410 180.037 177.584 0.070 0.000 1.181 121 A CA 1.915 53.965 52.037 0.022 0.000 0.623 121 A CB -0.389 18.581 19.000 -0.051 0.000 0.818 121 A HN 0.337 nan 8.150 nan 0.000 0.443 122 K N -0.380 120.020 120.400 0.001 0.000 2.026 122 K HA -0.214 4.106 4.320 0.001 0.000 0.208 122 K C 1.280 177.884 176.600 0.007 0.000 1.048 122 K CA 1.789 58.061 56.287 -0.025 0.000 0.929 122 K CB -0.283 32.187 32.500 -0.050 0.000 0.713 122 K HN 0.377 nan 8.250 nan 0.000 0.439 123 D N -0.173 120.249 120.400 0.037 0.000 2.144 123 D HA -0.193 4.447 4.640 0.001 0.000 0.199 123 D C 1.735 178.087 176.300 0.086 0.000 0.984 123 D CA 1.026 55.056 54.000 0.051 0.000 0.834 123 D CB -0.364 40.468 40.800 0.054 0.000 0.955 123 D HN 0.347 nan 8.370 nan 0.000 0.465 124 Y N 1.410 121.712 120.300 0.003 0.000 2.181 124 Y HA -0.114 4.436 4.550 0.000 0.000 0.288 124 Y C 2.057 177.976 175.900 0.032 0.000 1.146 124 Y CA 1.239 59.351 58.100 0.021 0.000 1.164 124 Y CB -0.332 38.146 38.460 0.030 0.000 0.982 124 Y HN -0.101 nan 8.280 nan 0.000 0.515 125 L N -0.056 121.177 121.223 0.016 0.000 2.478 125 L HA -0.048 4.292 4.340 0.001 0.000 0.223 125 L C 2.679 179.573 176.870 0.039 0.000 1.140 125 L CA 0.555 55.375 54.840 -0.034 0.000 0.842 125 L CB -0.844 41.183 42.059 -0.053 0.000 0.953 125 L HN 0.354 nan 8.230 nan 0.000 0.452 126 A N 0.589 123.408 122.820 -0.002 0.000 1.927 126 A HA -0.267 4.053 4.320 0.001 0.000 0.220 126 A C 2.209 179.840 177.584 0.078 0.000 1.185 126 A CA 2.581 54.652 52.037 0.056 0.000 0.639 126 A CB -0.804 18.208 19.000 0.020 0.000 0.820 126 A HN 0.497 nan 8.150 nan 0.000 0.451 127 T N -3.886 110.662 114.554 -0.010 0.000 3.134 127 T HA 0.384 4.734 4.350 0.001 0.000 0.260 127 T C 0.454 175.110 174.700 -0.072 0.000 1.027 127 T CA -0.348 61.728 62.100 -0.039 0.000 0.913 127 T CB -0.051 68.779 68.868 -0.062 0.000 1.046 127 T HN 0.386 nan 8.240 nan 0.000 0.553 128 R N 1.990 122.461 120.500 -0.048 0.000 2.564 128 R HA 0.288 4.628 4.340 0.001 0.000 0.282 128 R C -2.048 174.252 176.300 -0.000 0.000 1.573 128 R CA -1.849 54.210 56.100 -0.068 0.000 1.588 128 R CB 1.050 31.238 30.300 -0.188 0.000 1.154 128 R HN 0.143 nan 8.270 nan 0.000 0.606 129 P HA -0.179 nan 4.420 nan 0.000 0.219 129 P C -0.087 177.068 177.300 -0.240 0.000 1.146 129 P CA 1.278 64.050 63.100 -0.547 0.000 0.808 129 P CB 0.367 31.832 31.700 -0.392 0.000 0.779 130 N N -0.360 118.295 118.700 -0.076 0.000 2.238 130 N HA 0.132 4.873 4.740 0.001 0.000 0.222 130 N C 0.318 175.861 175.510 0.055 0.000 1.133 130 N CA 0.123 53.169 53.050 -0.006 0.000 0.854 130 N CB 0.908 39.387 38.487 -0.013 0.000 1.041 130 N HN 0.394 nan 8.380 nan 0.000 0.510 131 E N 0.489 120.749 120.200 0.100 0.000 2.249 131 E HA 0.464 4.814 4.350 0.001 0.000 0.263 131 E C -0.408 176.291 176.600 0.166 0.000 0.950 131 E CA -0.521 55.962 56.400 0.137 0.000 0.827 131 E CB 1.978 31.777 29.700 0.165 0.000 1.220 131 E HN -0.093 nan 8.360 nan 0.000 0.411 132 K N 0.253 120.742 120.400 0.147 0.000 2.480 132 K HA 0.619 4.940 4.320 0.001 0.000 0.258 132 K C -1.419 175.242 176.600 0.101 0.000 0.990 132 K CA -0.840 55.513 56.287 0.111 0.000 0.857 132 K CB 2.384 34.926 32.500 0.071 0.000 1.384 132 K HN 0.138 nan 8.250 nan 0.000 0.446 133 V N 1.975 121.919 119.914 0.050 0.000 2.656 133 V HA 0.364 4.484 4.120 0.001 0.000 0.307 133 V C -1.254 174.812 176.094 -0.046 0.000 1.051 133 V CA -0.969 61.326 62.300 -0.009 0.000 0.893 133 V CB 1.829 33.633 31.823 -0.032 0.000 0.999 133 V HN 0.532 nan 8.190 nan 0.000 0.426 134 L N 5.943 127.121 121.223 -0.076 0.000 2.287 134 L HA 0.726 5.067 4.340 0.001 0.000 0.287 134 L C -0.621 176.167 176.870 -0.137 0.000 1.022 134 L CA 0.115 54.903 54.840 -0.086 0.000 0.814 134 L CB 1.515 43.531 42.059 -0.071 0.000 1.217 134 L HN 0.448 nan 8.230 nan 0.000 0.420 135 V N 6.851 126.681 119.914 -0.139 0.000 2.495 135 V HA 0.536 4.656 4.120 0.001 0.000 0.298 135 V C -0.087 175.917 176.094 -0.149 0.000 1.031 135 V CA -0.420 61.772 62.300 -0.180 0.000 0.871 135 V CB 1.748 33.442 31.823 -0.215 0.000 0.988 135 V HN 0.618 nan 8.190 nan 0.000 0.432 136 I N 3.848 124.332 120.570 -0.143 0.000 2.478 136 I HA 0.663 4.834 4.170 0.001 0.000 0.287 136 I C 0.078 176.151 176.117 -0.072 0.000 1.042 136 I CA -0.630 60.615 61.300 -0.092 0.000 1.067 136 I CB 1.981 39.932 38.000 -0.082 0.000 1.233 136 I HN 0.658 nan 8.210 nan 0.000 0.431 137 A N 4.116 126.917 122.820 -0.031 0.000 2.276 137 A HA 0.748 5.068 4.320 0.001 0.000 0.316 137 A C -0.249 177.371 177.584 0.060 0.000 1.229 137 A CA -0.380 51.666 52.037 0.014 0.000 0.851 137 A CB 1.090 20.123 19.000 0.055 0.000 1.165 137 A HN 0.621 nan 8.150 nan 0.000 0.513 138 T N 1.979 116.575 114.554 0.070 0.000 2.971 138 T HA 0.591 4.941 4.350 0.001 0.000 0.304 138 T C -1.737 173.038 174.700 0.126 0.000 1.038 138 T CA -0.488 61.671 62.100 0.097 0.000 1.007 138 T CB 0.889 69.802 68.868 0.074 0.000 1.055 138 T HN 0.710 nan 8.240 nan 0.000 0.451 139 D N 1.585 122.069 120.400 0.139 0.000 2.622 139 D HA 0.415 5.055 4.640 0.001 0.000 0.255 139 D C -1.056 175.295 176.300 0.085 0.000 1.246 139 D CA -0.271 53.830 54.000 0.168 0.000 0.795 139 D CB 2.403 43.370 40.800 0.279 0.000 1.369 139 D HN 0.656 nan 8.370 nan 0.000 0.425 140 T N -1.639 112.960 114.554 0.075 0.000 2.930 140 T HA 0.694 5.044 4.350 0.001 0.000 0.313 140 T C -0.379 174.236 174.700 -0.142 0.000 1.019 140 T CA -0.813 61.255 62.100 -0.054 0.000 1.004 140 T CB 1.186 70.020 68.868 -0.057 0.000 0.987 140 T HN 0.391 nan 8.240 nan 0.000 0.456 141 A N 4.511 127.083 122.820 -0.414 0.000 2.415 141 A HA 0.616 4.937 4.320 0.001 0.000 0.309 141 A C 0.348 177.821 177.584 -0.185 0.000 1.356 141 A CA -0.755 50.879 52.037 -0.672 0.000 0.998 141 A CB -0.055 18.389 19.000 -0.928 0.000 1.145 141 A HN 0.836 nan 8.150 nan 0.000 0.545 142 R N 2.192 122.661 120.500 -0.051 0.000 2.409 142 R HA 0.421 4.761 4.340 0.001 0.000 0.313 142 R C -0.950 175.430 176.300 0.132 0.000 0.953 142 R CA -0.339 55.874 56.100 0.187 0.000 0.849 142 R CB 1.073 31.515 30.300 0.236 0.000 1.171 142 R HN 0.766 nan 8.270 nan 0.000 0.458 143 Y N 0.903 121.319 120.300 0.193 0.000 2.507 143 Y HA 0.321 4.872 4.550 0.001 0.000 0.263 143 Y C 1.212 176.876 175.900 -0.393 0.000 1.093 143 Y CA 0.577 58.695 58.100 0.030 0.000 1.285 143 Y CB 1.299 39.779 38.460 0.033 0.000 1.115 143 Y HN 0.864 nan 8.280 nan 0.000 0.533 144 G N 0.344 108.899 108.800 -0.408 0.000 2.592 144 G HA2 -0.094 3.867 3.960 0.001 0.000 0.685 144 G HA3 -0.094 3.867 3.960 0.001 0.000 0.685 144 G C -1.127 173.451 174.900 -0.538 0.000 1.278 144 G CA -1.132 43.495 45.100 -0.789 0.000 0.822 144 G HN 0.066 nan 8.290 nan 0.000 0.652 145 L N 1.424 122.306 121.223 -0.569 0.000 2.499 145 L HA 0.202 4.543 4.340 0.001 0.000 0.273 145 L C 1.311 178.064 176.870 -0.195 0.000 1.195 145 L CA 0.610 55.211 54.840 -0.397 0.000 0.882 145 L CB 0.227 42.085 42.059 -0.334 0.000 1.133 145 L HN 0.899 nan 8.230 nan 0.000 0.483 146 N N -0.554 118.070 118.700 -0.126 0.000 2.800 146 N HA -0.199 4.541 4.740 0.001 0.000 0.250 146 N C -0.088 175.385 175.510 -0.062 0.000 1.078 146 N CA 0.983 53.994 53.050 -0.065 0.000 0.804 146 N CB -0.925 37.535 38.487 -0.045 0.000 1.135 146 N HN 0.805 nan 8.380 nan 0.000 0.565 147 S N -1.761 113.884 115.700 -0.091 0.000 2.669 147 S HA 0.627 5.097 4.470 0.001 0.000 0.270 147 S C 1.713 176.267 174.600 -0.077 0.000 1.225 147 S CA -0.313 57.846 58.200 -0.068 0.000 0.991 147 S CB 1.639 64.801 63.200 -0.063 0.000 0.987 147 S HN 0.232 nan 8.310 nan 0.000 0.552 148 G N 0.094 108.851 108.800 -0.071 0.000 2.408 148 G HA2 0.086 4.047 3.960 0.001 0.000 0.217 148 G HA3 0.086 4.047 3.960 0.001 0.000 0.217 148 G C 1.157 175.923 174.900 -0.224 0.000 1.150 148 G CA 0.453 45.491 45.100 -0.103 0.000 0.776 148 G HN 1.006 nan 8.290 nan 0.000 0.542 149 G N -0.083 108.501 108.800 -0.359 0.000 2.880 149 G HA2 0.078 4.039 3.960 0.001 0.000 0.209 149 G HA3 0.078 4.039 3.960 0.001 0.000 0.209 149 G C 1.232 175.833 174.900 -0.499 0.000 1.157 149 G CA 0.764 45.394 45.100 -0.785 0.000 0.779 149 G HN 0.528 nan 8.290 nan 0.000 0.539 150 E N 1.255 121.328 120.200 -0.213 0.000 2.108 150 E HA -0.195 4.155 4.350 0.001 0.000 0.203 150 E C -0.274 176.195 176.600 -0.218 0.000 1.022 150 E CA 1.583 57.913 56.400 -0.118 0.000 0.823 150 E CB -0.393 29.231 29.700 -0.127 0.000 0.744 150 E HN 0.340 nan 8.360 nan 0.000 0.456 151 P HA -0.122 nan 4.420 nan 0.000 0.221 151 P C 1.003 178.022 177.300 -0.469 0.000 1.145 151 P CA 2.006 64.711 63.100 -0.658 0.000 0.795 151 P CB -0.123 30.923 31.700 -1.090 0.000 0.775 152 T N -5.548 108.813 114.554 -0.322 0.000 3.122 152 T HA 0.136 4.486 4.350 0.001 0.000 0.250 152 T C 0.740 175.450 174.700 0.016 0.000 1.067 152 T CA -0.248 61.761 62.100 -0.153 0.000 0.966 152 T CB -0.585 68.229 68.868 -0.089 0.000 1.002 152 T HN 0.100 nan 8.240 nan 0.000 0.542 153 Q N 0.584 120.402 119.800 0.030 0.000 2.474 153 Q HA 0.536 4.876 4.340 0.001 0.000 0.256 153 Q C 0.364 176.351 176.000 -0.021 0.000 1.048 153 Q CA 0.362 56.209 55.803 0.075 0.000 0.922 153 Q CB 0.618 29.424 28.738 0.114 0.000 1.288 153 Q HN 0.651 nan 8.270 nan 0.000 0.484 154 G N -1.010 107.759 108.800 -0.052 0.000 2.451 154 G HA2 0.609 4.569 3.960 0.001 0.000 0.292 154 G HA3 0.609 4.569 3.960 0.001 0.000 0.292 154 G C -2.097 172.744 174.900 -0.098 0.000 1.427 154 G CA -0.131 44.928 45.100 -0.068 0.000 0.792 154 G HN 0.705 nan 8.290 nan 0.000 0.498 155 A N -1.302 121.480 122.820 -0.065 0.000 2.566 155 A HA 1.135 5.455 4.320 0.001 0.000 0.297 155 A C -0.020 177.568 177.584 0.006 0.000 1.059 155 A CA 0.439 52.447 52.037 -0.048 0.000 0.691 155 A CB 1.538 20.500 19.000 -0.064 0.000 1.282 155 A HN 2.678 nan 8.150 nan 0.000 0.401 156 G N -0.936 107.898 108.800 0.057 0.000 2.315 156 G HA2 0.809 4.769 3.960 0.001 0.000 0.294 156 G HA3 0.809 4.769 3.960 0.001 0.000 0.294 156 G C -0.939 174.057 174.900 0.160 0.000 1.300 156 G CA 0.329 45.500 45.100 0.118 0.000 0.843 156 G HN 2.384 nan 8.290 nan 0.000 0.527 157 A N -1.321 121.629 122.820 0.217 0.000 2.572 157 A HA 0.876 5.197 4.320 0.001 0.000 0.295 157 A C -1.344 176.372 177.584 0.220 0.000 1.072 157 A CA -0.507 51.645 52.037 0.190 0.000 0.691 157 A CB 2.007 21.111 19.000 0.174 0.000 1.291 157 A HN 1.772 nan 8.150 nan 0.000 0.404 158 V N 0.717 120.728 119.914 0.162 0.000 2.588 158 V HA 0.777 4.897 4.120 0.001 0.000 0.304 158 V C 0.241 176.388 176.094 0.089 0.000 1.042 158 V CA -0.172 62.230 62.300 0.170 0.000 0.877 158 V CB 1.612 33.536 31.823 0.169 0.000 0.996 158 V HN 1.518 nan 8.190 nan 0.000 0.425 159 A N 5.929 128.804 122.820 0.092 0.000 2.342 159 A HA 0.988 5.308 4.320 0.001 0.000 0.323 159 A C -0.726 176.874 177.584 0.026 0.000 1.125 159 A CA -0.589 51.466 52.037 0.030 0.000 0.785 159 A CB 1.304 20.323 19.000 0.032 0.000 1.221 159 A HN 0.817 nan 8.150 nan 0.000 0.463 160 M N 2.179 121.762 119.600 -0.030 0.000 2.327 160 M HA 0.389 4.869 4.480 0.001 0.000 0.298 160 M C -1.245 175.033 176.300 -0.038 0.000 1.065 160 M CA -0.549 54.734 55.300 -0.029 0.000 0.916 160 M CB 2.446 34.991 32.600 -0.092 0.000 1.630 160 M HN 0.328 nan 8.290 nan 0.000 0.442 161 V N 4.772 124.681 119.914 -0.008 0.000 2.370 161 V HA 0.440 4.560 4.120 0.001 0.000 0.279 161 V C -0.271 175.816 176.094 -0.012 0.000 1.029 161 V CA -0.662 61.633 62.300 -0.009 0.000 0.870 161 V CB 1.290 33.120 31.823 0.011 0.000 0.984 161 V HN 0.592 nan 8.190 nan 0.000 0.451 162 I N 4.537 125.093 120.570 -0.024 0.000 2.353 162 I HA 0.833 5.004 4.170 0.001 0.000 0.293 162 I C 0.389 176.498 176.117 -0.013 0.000 0.992 162 I CA -0.041 61.242 61.300 -0.029 0.000 1.268 162 I CB 1.085 39.056 38.000 -0.047 0.000 1.387 162 I HN 0.752 nan 8.210 nan 0.000 0.478 163 A N 5.906 128.710 122.820 -0.027 0.000 2.581 163 A HA 0.551 4.871 4.320 0.001 0.000 0.290 163 A C -0.757 176.792 177.584 -0.058 0.000 1.119 163 A CA -0.671 51.360 52.037 -0.010 0.000 0.670 163 A CB 1.214 20.240 19.000 0.044 0.000 1.280 163 A HN 0.691 nan 8.150 nan 0.000 0.425 164 H N 1.446 120.525 119.070 0.016 0.000 2.615 164 H HA 0.174 4.731 4.556 0.001 0.000 0.363 164 H C -0.096 175.236 175.328 0.007 0.000 1.148 164 H CA 0.939 56.994 56.048 0.011 0.000 1.401 164 H CB 0.520 30.286 29.762 0.008 0.000 1.461 164 H HN 0.722 nan 8.280 nan 0.000 0.588 165 N N 0.633 119.408 118.700 0.124 0.000 2.705 165 N HA -0.128 4.613 4.740 0.001 0.000 0.255 165 N C -2.438 173.089 175.510 0.027 0.000 1.008 165 N CA 0.155 53.245 53.050 0.068 0.000 0.742 165 N CB -1.207 37.320 38.487 0.066 0.000 0.906 165 N HN 0.501 nan 8.380 nan 0.000 0.541 166 P HA 0.046 nan 4.420 nan 0.000 0.266 166 P C 0.518 177.795 177.300 -0.038 0.000 1.195 166 P CA 0.023 63.116 63.100 -0.011 0.000 0.768 166 P CB 0.794 32.494 31.700 -0.000 0.000 0.838 167 S N 1.799 117.434 115.700 -0.109 0.000 2.496 167 S HA 0.043 4.513 4.470 0.001 0.000 0.224 167 S C 1.673 176.244 174.600 -0.048 0.000 0.996 167 S CA 0.546 58.602 58.200 -0.240 0.000 0.927 167 S CB -0.316 62.441 63.200 -0.738 0.000 0.774 167 S HN 0.473 nan 8.310 nan 0.000 0.524 168 I N -0.540 120.048 120.570 0.030 0.000 3.393 168 I HA 0.291 4.462 4.170 0.001 0.000 0.250 168 I C -0.228 175.909 176.117 0.033 0.000 1.122 168 I CA 0.431 61.800 61.300 0.116 0.000 1.484 168 I CB 0.315 38.401 38.000 0.143 0.000 1.468 168 I HN 0.023 nan 8.210 nan 0.000 0.461 169 L N 1.060 122.298 121.223 0.026 0.000 2.410 169 L HA 0.636 4.976 4.340 0.001 0.000 0.270 169 L C -0.667 176.225 176.870 0.036 0.000 0.983 169 L CA -0.650 54.200 54.840 0.016 0.000 0.822 169 L CB 2.158 44.236 42.059 0.030 0.000 1.285 169 L HN 0.082 nan 8.230 nan 0.000 0.409 170 A N 4.528 127.374 122.820 0.042 0.000 2.301 170 A HA 0.673 4.994 4.320 0.001 0.000 0.298 170 A C -0.542 177.088 177.584 0.078 0.000 1.185 170 A CA -0.418 51.648 52.037 0.049 0.000 0.830 170 A CB 0.369 19.398 19.000 0.049 0.000 1.112 170 A HN 0.667 nan 8.150 nan 0.000 0.508 171 L N 3.665 124.930 121.223 0.070 0.000 2.281 171 L HA 0.197 4.537 4.340 0.001 0.000 0.285 171 L C 0.068 177.003 176.870 0.107 0.000 1.074 171 L CA -0.613 54.288 54.840 0.102 0.000 0.817 171 L CB 0.464 42.547 42.059 0.041 0.000 1.168 171 L HN 0.681 nan 8.230 nan 0.000 0.434 172 N N 2.264 121.066 118.700 0.169 0.000 2.445 172 N HA 0.112 4.853 4.740 0.001 0.000 0.264 172 N C -0.118 175.489 175.510 0.163 0.000 1.227 172 N CA -0.473 52.677 53.050 0.166 0.000 0.963 172 N CB 1.004 39.620 38.487 0.215 0.000 1.188 172 N HN 0.428 nan 8.380 nan 0.000 0.491 173 E N 1.300 121.579 120.200 0.132 0.000 2.122 173 E HA 0.058 4.408 4.350 0.001 0.000 0.288 173 E C -0.383 176.303 176.600 0.144 0.000 1.260 173 E CA -0.034 56.435 56.400 0.115 0.000 1.344 173 E CB -0.504 29.241 29.700 0.076 0.000 1.337 173 E HN 0.516 nan 8.360 nan 0.000 0.484 174 D N -1.248 119.290 120.400 0.229 0.000 2.602 174 D HA 0.104 4.744 4.640 0.001 0.000 0.265 174 D C 0.282 176.841 176.300 0.433 0.000 1.454 174 D CA -0.490 53.673 54.000 0.272 0.000 0.795 174 D CB -0.293 40.699 40.800 0.320 0.000 1.140 174 D HN 0.095 nan 8.370 nan 0.000 0.486 175 A N 0.224 123.260 122.820 0.361 0.000 2.425 175 A HA 0.565 4.886 4.320 0.001 0.000 0.249 175 A C -0.158 177.637 177.584 0.351 0.000 1.084 175 A CA -0.415 51.865 52.037 0.406 0.000 0.781 175 A CB 1.001 20.142 19.000 0.236 0.000 1.019 175 A HN 0.462 nan 8.150 nan 0.000 0.490 176 V N 1.863 122.031 119.914 0.423 0.000 2.668 176 V HA 0.685 4.806 4.120 0.001 0.000 0.304 176 V C 0.029 176.331 176.094 0.347 0.000 1.071 176 V CA 0.182 62.681 62.300 0.332 0.000 0.894 176 V CB 1.461 33.471 31.823 0.311 0.000 1.008 176 V HN 1.610 nan 8.190 nan 0.000 0.425 177 A N 5.604 128.586 122.820 0.270 0.000 2.281 177 A HA 0.928 5.248 4.320 0.001 0.000 0.329 177 A C -1.593 176.150 177.584 0.264 0.000 1.122 177 A CA -0.583 51.602 52.037 0.246 0.000 0.850 177 A CB 1.478 20.576 19.000 0.163 0.000 1.207 177 A HN 1.495 nan 8.150 nan 0.000 0.495 178 Y N 0.088 120.431 120.300 0.071 0.000 2.362 178 Y HA 0.521 5.071 4.550 0.001 0.000 0.326 178 Y C -0.639 175.260 175.900 -0.001 0.000 1.083 178 Y CA -0.174 57.961 58.100 0.059 0.000 1.073 178 Y CB 1.844 40.374 38.460 0.117 0.000 1.211 178 Y HN 0.625 nan 8.280 nan 0.000 0.433 179 T N 6.014 120.238 114.554 -0.549 0.000 2.823 179 T HA 0.475 4.826 4.350 0.001 0.000 0.279 179 T C -1.317 173.024 174.700 -0.599 0.000 0.998 179 T CA -0.684 61.137 62.100 -0.465 0.000 0.994 179 T CB 1.407 70.109 68.868 -0.277 0.000 0.960 179 T HN 0.648 nan 8.240 nan 0.000 0.448 180 E N 1.796 121.768 120.200 -0.380 0.000 2.307 180 E HA 0.152 4.502 4.350 0.001 0.000 0.280 180 E C -1.640 174.865 176.600 -0.159 0.000 0.900 180 E CA -0.635 55.612 56.400 -0.254 0.000 0.790 180 E CB 1.294 30.898 29.700 -0.160 0.000 1.261 180 E HN 0.453 nan 8.360 nan 0.000 0.405 181 D N 3.160 123.472 120.400 -0.147 0.000 2.382 181 D HA 0.210 4.850 4.640 0.001 0.000 0.259 181 D C -1.309 174.898 176.300 -0.155 0.000 1.224 181 D CA 0.460 54.355 54.000 -0.175 0.000 0.894 181 D CB 1.123 41.844 40.800 -0.132 0.000 1.127 181 D HN 0.178 nan 8.370 nan 0.000 0.487 182 V N 5.364 125.131 119.914 -0.245 0.000 2.969 182 V HA 0.287 4.407 4.120 0.001 0.000 0.304 182 V C -1.617 174.269 176.094 -0.347 0.000 1.192 182 V CA -0.734 61.472 62.300 -0.156 0.000 0.962 182 V CB 1.897 33.722 31.823 0.004 0.000 1.045 182 V HN 0.415 nan 8.190 nan 0.000 0.428 183 Y N 5.121 125.334 120.300 -0.145 0.000 2.850 183 Y HA 0.313 4.863 4.550 0.000 0.000 0.360 183 Y C 1.352 177.270 175.900 0.030 0.000 1.174 183 Y CA -0.414 57.488 58.100 -0.330 0.000 1.373 183 Y CB 0.430 38.386 38.460 -0.840 0.000 1.487 183 Y HN 0.844 nan 8.280 nan 0.000 0.553 184 D N 0.182 120.758 120.400 0.295 0.000 2.213 184 D HA -0.069 4.571 4.640 0.001 0.000 0.205 184 D C 0.143 176.846 176.300 0.671 0.000 0.961 184 D CA 0.672 54.933 54.000 0.434 0.000 0.853 184 D CB 0.349 41.369 40.800 0.366 0.000 0.967 184 D HN 0.229 nan 8.370 nan 0.000 0.496 185 F N 0.193 120.460 119.950 0.529 0.000 2.622 185 F HA 0.461 4.989 4.527 0.001 0.000 0.318 185 F C -2.145 174.021 175.800 0.610 0.000 1.135 185 F CA -1.231 57.090 58.000 0.534 0.000 1.015 185 F CB 0.988 40.192 39.000 0.340 0.000 1.275 185 F HN 0.064 nan 8.300 nan 0.000 0.457 186 W N 4.961 126.199 121.300 -0.104 0.000 2.989 186 W HA 0.722 5.382 4.660 0.000 0.000 0.344 186 W C -2.048 174.309 176.519 -0.269 0.000 1.233 186 W CA -1.271 56.040 57.345 -0.056 0.000 1.187 186 W CB 1.280 30.821 29.460 0.135 0.000 1.443 186 W HN 0.805 nan 8.180 nan 0.000 0.573 187 R N 2.466 122.893 120.500 -0.122 0.000 2.850 187 R HA 0.382 4.722 4.340 0.001 0.000 0.266 187 R C -2.769 173.451 176.300 -0.133 0.000 1.782 187 R CA -1.310 54.623 56.100 -0.279 0.000 1.310 187 R CB 1.069 31.253 30.300 -0.192 0.000 1.337 187 R HN 0.243 nan 8.270 nan 0.000 0.546 188 P HA 0.009 nan 4.420 nan 0.000 0.267 188 P C -0.542 176.765 177.300 0.011 0.000 1.200 188 P CA 0.138 63.184 63.100 -0.089 0.000 0.772 188 P CB 0.675 32.239 31.700 -0.227 0.000 0.855 189 T N 1.981 116.575 114.554 0.067 0.000 2.933 189 T HA 0.299 4.649 4.350 0.001 0.000 0.306 189 T C 1.417 176.191 174.700 0.124 0.000 1.045 189 T CA 1.434 63.580 62.100 0.077 0.000 1.143 189 T CB -0.163 68.742 68.868 0.062 0.000 1.003 189 T HN 0.830 nan 8.240 nan 0.000 0.540 190 G N 2.178 111.032 108.800 0.089 0.000 2.232 190 G HA2 -0.186 3.774 3.960 0.001 0.000 0.226 190 G HA3 -0.186 3.774 3.960 0.001 0.000 0.226 190 G C 0.018 174.929 174.900 0.017 0.000 0.996 190 G CA -0.388 44.746 45.100 0.056 0.000 0.626 190 G HN 0.834 nan 8.290 nan 0.000 0.509 191 H N 1.058 120.080 119.070 -0.080 0.000 2.604 191 H HA 0.328 4.884 4.556 0.000 0.000 0.306 191 H C 1.103 176.324 175.328 -0.178 0.000 1.075 191 H CA 0.030 56.004 56.048 -0.123 0.000 1.357 191 H CB 1.262 30.946 29.762 -0.129 0.000 1.426 191 H HN 0.245 nan 8.280 nan 0.000 0.470 192 K N 2.844 123.100 120.400 -0.240 0.000 2.097 192 K HA -0.061 4.259 4.320 0.001 0.000 0.205 192 K C -0.246 176.064 176.600 -0.484 0.000 1.050 192 K CA 1.226 57.228 56.287 -0.476 0.000 0.938 192 K CB 0.255 32.226 32.500 -0.880 0.000 0.718 192 K HN 0.380 nan 8.250 nan 0.000 0.442 193 Y N 0.190 120.520 120.300 0.050 0.000 2.562 193 Y HA 0.319 4.869 4.550 0.001 0.000 0.343 193 Y C -2.345 173.510 175.900 -0.074 0.000 1.025 193 Y CA -3.828 54.285 58.100 0.021 0.000 1.082 193 Y CB 0.507 39.019 38.460 0.087 0.000 1.264 193 Y HN -0.109 nan 8.280 nan 0.000 0.478 194 P HA 0.211 nan 4.420 nan 0.000 0.274 194 P C -0.932 176.161 177.300 -0.345 0.000 1.231 194 P CA -0.162 62.697 63.100 -0.401 0.000 0.790 194 P CB 1.268 32.438 31.700 -0.885 0.000 0.951 195 L N 1.785 122.604 121.223 -0.673 0.000 2.312 195 L HA 0.477 4.818 4.340 0.001 0.000 0.281 195 L C -0.058 176.507 176.870 -0.509 0.000 1.070 195 L CA -0.794 53.627 54.840 -0.698 0.000 0.805 195 L CB 1.393 42.607 42.059 -1.410 0.000 1.174 195 L HN 0.128 nan 8.230 nan 0.000 0.434 196 V N 1.251 121.093 119.914 -0.120 0.000 2.733 196 V HA 0.268 4.388 4.120 0.001 0.000 0.306 196 V C -0.906 175.325 176.094 0.228 0.000 1.084 196 V CA -0.705 61.700 62.300 0.175 0.000 0.905 196 V CB 2.220 34.218 31.823 0.290 0.000 1.010 196 V HN 0.604 nan 8.190 nan 0.000 0.424 197 D N 3.097 123.708 120.400 0.351 0.000 2.443 197 D HA 0.340 4.980 4.640 0.001 0.000 0.221 197 D C 1.270 177.714 176.300 0.239 0.000 1.097 197 D CA 0.311 54.489 54.000 0.297 0.000 0.865 197 D CB 1.849 42.865 40.800 0.360 0.000 1.034 197 D HN 0.696 nan 8.370 nan 0.000 0.511 198 G N 2.774 111.681 108.800 0.179 0.000 2.462 198 G HA2 -0.244 3.716 3.960 0.001 0.000 0.220 198 G HA3 -0.244 3.716 3.960 0.001 0.000 0.220 198 G C 1.279 176.266 174.900 0.146 0.000 1.121 198 G CA 0.830 46.021 45.100 0.152 0.000 0.758 198 G HN 0.560 nan 8.290 nan 0.000 0.559 199 A N -0.549 122.356 122.820 0.142 0.000 2.239 199 A HA 0.449 4.769 4.320 0.001 0.000 0.209 199 A C 1.997 179.661 177.584 0.134 0.000 1.171 199 A CA 0.753 52.864 52.037 0.123 0.000 0.768 199 A CB -0.073 18.993 19.000 0.110 0.000 0.790 199 A HN 0.399 nan 8.150 nan 0.000 0.478 200 L N -3.237 118.087 121.223 0.169 0.000 2.885 200 L HA 0.063 4.403 4.340 0.001 0.000 0.251 200 L C 2.317 179.309 176.870 0.204 0.000 1.071 200 L CA 0.551 55.496 54.840 0.176 0.000 0.956 200 L CB -0.401 41.773 42.059 0.191 0.000 1.483 200 L HN 0.155 nan 8.230 nan 0.000 0.525 201 S N 0.950 116.794 115.700 0.241 0.000 2.378 201 S HA -0.297 4.174 4.470 0.001 0.000 0.229 201 S C 1.841 176.566 174.600 0.207 0.000 1.052 201 S CA 2.179 60.536 58.200 0.262 0.000 1.084 201 S CB -0.211 63.157 63.200 0.280 0.000 0.950 201 S HN 0.301 nan 8.310 nan 0.000 0.440 202 K N 0.842 121.347 120.400 0.175 0.000 2.002 202 K HA -0.161 4.159 4.320 0.001 0.000 0.209 202 K C 1.614 178.298 176.600 0.139 0.000 1.048 202 K CA 1.776 58.157 56.287 0.157 0.000 0.930 202 K CB -0.279 32.299 32.500 0.131 0.000 0.714 202 K HN 0.285 nan 8.250 nan 0.000 0.438 203 D N 0.358 120.823 120.400 0.108 0.000 2.144 203 D HA -0.160 4.480 4.640 0.001 0.000 0.199 203 D C 1.816 178.162 176.300 0.077 0.000 0.984 203 D CA 1.312 55.353 54.000 0.070 0.000 0.834 203 D CB -0.089 40.753 40.800 0.070 0.000 0.955 203 D HN 0.376 nan 8.370 nan 0.000 0.465 204 A N 0.599 123.500 122.820 0.135 0.000 1.902 204 A HA -0.212 4.109 4.320 0.001 0.000 0.217 204 A C 2.161 179.804 177.584 0.099 0.000 1.181 204 A CA 1.289 53.435 52.037 0.181 0.000 0.623 204 A CB -1.116 18.053 19.000 0.282 0.000 0.818 204 A HN 0.408 nan 8.150 nan 0.000 0.443 205 Y N 0.353 120.510 120.300 -0.237 0.000 2.145 205 Y HA -0.195 4.355 4.550 0.000 0.000 0.286 205 Y C 2.038 177.762 175.900 -0.292 0.000 1.145 205 Y CA 1.980 59.673 58.100 -0.679 0.000 1.148 205 Y CB -0.186 37.992 38.460 -0.470 0.000 0.981 205 Y HN 0.250 nan 8.280 nan 0.000 0.507 206 I N 0.372 120.761 120.570 -0.300 0.000 2.315 206 I HA -0.261 3.910 4.170 0.001 0.000 0.248 206 I C 2.695 178.659 176.117 -0.256 0.000 1.117 206 I CA 1.469 62.537 61.300 -0.387 0.000 1.404 206 I CB -0.474 37.369 38.000 -0.262 0.000 1.071 206 I HN 0.231 nan 8.210 nan 0.000 0.419 207 R N 0.584 121.016 120.500 -0.113 0.000 2.081 207 R HA -0.184 4.156 4.340 0.001 0.000 0.235 207 R C 2.494 178.776 176.300 -0.031 0.000 1.131 207 R CA 1.840 57.905 56.100 -0.059 0.000 0.960 207 R CB -0.225 30.096 30.300 0.035 0.000 0.856 207 R HN 0.172 nan 8.270 nan 0.000 0.436 208 S N -0.205 115.554 115.700 0.100 0.000 2.368 208 S HA -0.164 4.306 4.470 0.001 0.000 0.225 208 S C 1.674 176.330 174.600 0.094 0.000 1.030 208 S CA 1.132 59.517 58.200 0.308 0.000 0.999 208 S CB -0.436 63.155 63.200 0.651 0.000 0.844 208 S HN 0.443 nan 8.310 nan 0.000 0.459 209 F N 2.358 121.982 119.950 -0.543 0.000 2.075 209 F HA -0.029 4.498 4.527 0.000 0.000 0.297 209 F C 2.497 177.909 175.800 -0.646 0.000 1.113 209 F CA 2.046 59.267 58.000 -1.298 0.000 1.218 209 F CB -1.394 36.727 39.000 -1.465 0.000 0.984 209 F HN 0.272 nan 8.300 nan 0.000 0.472 210 Q N 0.169 119.816 119.800 -0.255 0.000 2.050 210 Q HA -0.202 4.138 4.340 0.001 0.000 0.202 210 Q C 2.162 178.065 176.000 -0.161 0.000 0.980 210 Q CA 1.889 57.560 55.803 -0.221 0.000 0.840 210 Q CB -0.391 28.203 28.738 -0.240 0.000 0.898 210 Q HN 0.352 nan 8.270 nan 0.000 0.424 211 Q N -0.536 119.108 119.800 -0.261 0.000 2.084 211 Q HA -0.074 4.266 4.340 0.001 0.000 0.202 211 Q C 2.279 178.104 176.000 -0.292 0.000 0.978 211 Q CA 1.684 57.220 55.803 -0.445 0.000 0.844 211 Q CB -0.398 27.682 28.738 -1.096 0.000 0.898 211 Q HN 0.334 nan 8.270 nan 0.000 0.426 212 S N 0.565 116.211 115.700 -0.090 0.000 2.355 212 S HA -0.114 4.357 4.470 0.001 0.000 0.222 212 S C 1.353 176.032 174.600 0.132 0.000 1.031 212 S CA 0.846 59.141 58.200 0.159 0.000 0.993 212 S CB -0.431 63.034 63.200 0.442 0.000 0.859 212 S HN 0.590 nan 8.310 nan 0.000 0.453 213 W N 3.015 124.237 121.300 -0.131 0.000 2.355 213 W HA -0.175 4.486 4.660 0.001 0.000 0.309 213 W C 1.418 177.805 176.519 -0.219 0.000 1.206 213 W CA 1.282 58.397 57.345 -0.384 0.000 1.284 213 W CB -0.543 28.651 29.460 -0.442 0.000 1.145 213 W HN 0.270 nan 8.180 nan 0.000 0.502 214 N N 1.104 119.567 118.700 -0.396 0.000 2.104 214 N HA -0.235 4.505 4.740 0.001 0.000 0.190 214 N C 1.504 176.794 175.510 -0.366 0.000 1.024 214 N CA 2.189 54.968 53.050 -0.452 0.000 0.853 214 N CB -0.852 37.490 38.487 -0.241 0.000 1.008 214 N HN 0.244 nan 8.380 nan 0.000 0.424 215 E N -0.010 120.061 120.200 -0.215 0.000 2.107 215 E HA -0.134 4.217 4.350 0.001 0.000 0.191 215 E C 1.874 178.398 176.600 -0.126 0.000 0.982 215 E CA 0.713 57.037 56.400 -0.126 0.000 0.809 215 E CB -0.392 29.293 29.700 -0.025 0.000 0.756 215 E HN 0.473 nan 8.360 nan 0.000 0.459 216 Y N 0.329 120.474 120.300 -0.258 0.000 2.145 216 Y HA -0.138 4.412 4.550 0.001 0.000 0.286 216 Y C 2.086 177.761 175.900 -0.374 0.000 1.145 216 Y CA 2.045 60.016 58.100 -0.214 0.000 1.148 216 Y CB -0.732 37.627 38.460 -0.169 0.000 0.981 216 Y HN 0.095 nan 8.280 nan 0.000 0.507 217 A N 0.583 123.064 122.820 -0.566 0.000 1.908 217 A HA -0.251 4.070 4.320 0.001 0.000 0.218 217 A C 2.328 179.681 177.584 -0.385 0.000 1.181 217 A CA 2.098 53.754 52.037 -0.635 0.000 0.627 217 A CB -0.841 17.566 19.000 -0.989 0.000 0.818 217 A HN 0.559 nan 8.150 nan 0.000 0.445 218 K N -0.512 119.691 120.400 -0.327 0.000 2.026 218 K HA -0.144 4.177 4.320 0.001 0.000 0.208 218 K C 2.304 178.790 176.600 -0.190 0.000 1.048 218 K CA 1.392 57.550 56.287 -0.215 0.000 0.929 218 K CB -0.199 32.198 32.500 -0.171 0.000 0.713 218 K HN 0.444 nan 8.250 nan 0.000 0.439 219 R N -0.159 120.216 120.500 -0.208 0.000 2.096 219 R HA -0.079 4.262 4.340 0.001 0.000 0.235 219 R C 2.200 178.372 176.300 -0.212 0.000 1.127 219 R CA 1.202 57.195 56.100 -0.178 0.000 0.968 219 R CB -0.033 30.175 30.300 -0.152 0.000 0.861 219 R HN 0.284 nan 8.270 nan 0.000 0.440 220 Q N -0.796 118.804 119.800 -0.334 0.000 2.408 220 Q HA 0.111 4.451 4.340 0.001 0.000 0.205 220 Q C 0.900 176.790 176.000 -0.184 0.000 0.919 220 Q CA 0.747 56.370 55.803 -0.299 0.000 0.932 220 Q CB 0.849 29.279 28.738 -0.513 0.000 1.058 220 Q HN 0.524 nan 8.270 nan 0.000 0.517 221 G N 1.858 110.553 108.800 -0.175 0.000 2.273 221 G HA2 -0.303 3.658 3.960 0.001 0.000 0.280 221 G HA3 -0.303 3.658 3.960 0.001 0.000 0.280 221 G C -0.122 174.731 174.900 -0.077 0.000 1.047 221 G CA 0.679 45.712 45.100 -0.112 0.000 0.869 221 G HN 0.240 nan 8.290 nan 0.000 0.502 222 K N -0.573 119.780 120.400 -0.079 0.000 2.306 222 K HA 0.820 5.140 4.320 0.001 0.000 0.236 222 K C 0.321 176.989 176.600 0.114 0.000 1.013 222 K CA -0.146 56.162 56.287 0.036 0.000 0.857 222 K CB 1.786 34.374 32.500 0.147 0.000 1.214 222 K HN 0.513 nan 8.250 nan 0.000 0.449 223 S N -0.598 115.260 115.700 0.265 0.000 2.651 223 S HA 0.334 4.804 4.470 0.001 0.000 0.279 223 S C 0.779 175.733 174.600 0.589 0.000 1.148 223 S CA -0.897 57.553 58.200 0.417 0.000 0.837 223 S CB 0.579 63.907 63.200 0.214 0.000 1.138 223 S HN 0.538 nan 8.310 nan 0.000 0.478 224 L N 0.799 122.331 121.223 0.514 0.000 2.187 224 L HA -0.044 4.296 4.340 0.001 0.000 0.213 224 L C 2.926 179.963 176.870 0.277 0.000 1.100 224 L CA 1.557 56.590 54.840 0.321 0.000 0.765 224 L CB -0.925 41.134 42.059 0.001 0.000 0.904 224 L HN 0.942 nan 8.230 nan 0.000 0.437 225 A N -0.377 122.550 122.820 0.179 0.000 2.076 225 A HA -0.206 4.114 4.320 0.001 0.000 0.220 225 A C 1.752 179.376 177.584 0.067 0.000 1.160 225 A CA 1.669 53.768 52.037 0.103 0.000 0.653 225 A CB -0.381 18.661 19.000 0.070 0.000 0.801 225 A HN 0.384 nan 8.150 nan 0.000 0.455 226 D N -1.381 119.035 120.400 0.025 0.000 2.363 226 D HA 0.088 4.729 4.640 0.001 0.000 0.220 226 D C -0.470 175.638 176.300 -0.320 0.000 0.994 226 D CA 0.443 54.339 54.000 -0.173 0.000 0.890 226 D CB -0.019 40.607 40.800 -0.291 0.000 0.906 226 D HN 0.421 nan 8.370 nan 0.000 0.530 227 F N -0.019 120.004 119.950 0.121 0.000 2.421 227 F HA 0.414 4.941 4.527 0.000 0.000 0.337 227 F C 1.326 177.160 175.800 0.057 0.000 1.105 227 F CA -0.950 57.110 58.000 0.100 0.000 1.049 227 F CB 1.682 40.748 39.000 0.109 0.000 1.139 227 F HN -0.238 nan 8.300 nan 0.000 0.479 228 A N 1.758 124.709 122.820 0.219 0.000 1.968 228 A HA 0.180 4.501 4.320 0.001 0.000 0.217 228 A C 0.836 178.493 177.584 0.121 0.000 1.169 228 A CA 1.379 53.493 52.037 0.129 0.000 0.638 228 A CB -0.126 18.928 19.000 0.090 0.000 0.812 228 A HN 0.588 nan 8.150 nan 0.000 0.446 229 S N -2.440 113.348 115.700 0.148 0.000 2.578 229 S HA 0.565 5.036 4.470 0.001 0.000 0.272 229 S C -1.630 172.994 174.600 0.040 0.000 1.145 229 S CA -0.748 57.500 58.200 0.079 0.000 0.835 229 S CB 0.342 63.558 63.200 0.027 0.000 1.104 229 S HN 0.291 nan 8.310 nan 0.000 0.458 230 L N 1.692 122.922 121.223 0.012 0.000 2.330 230 L HA 0.773 5.113 4.340 0.001 0.000 0.271 230 L C -0.537 176.308 176.870 -0.041 0.000 1.013 230 L CA -0.884 53.944 54.840 -0.020 0.000 0.816 230 L CB 1.847 43.982 42.059 0.127 0.000 1.287 230 L HN 0.740 nan 8.230 nan 0.000 0.435 231 C N 3.216 122.452 119.300 -0.106 0.000 2.481 231 C HA 0.813 5.273 4.460 0.001 0.000 0.324 231 C C -0.856 174.049 174.990 -0.141 0.000 1.170 231 C CA -0.624 58.256 59.018 -0.229 0.000 1.361 231 C CB 0.431 28.018 27.740 -0.255 0.000 1.977 231 C HN 0.643 nan 8.230 nan 0.000 0.459 232 F N 2.619 122.527 119.950 -0.069 0.000 2.668 232 F HA 0.570 5.097 4.527 0.001 0.000 0.309 232 F C -0.533 175.275 175.800 0.013 0.000 1.117 232 F CA -1.123 56.838 58.000 -0.065 0.000 0.951 232 F CB 0.343 39.334 39.000 -0.015 0.000 1.323 232 F HN 0.724 nan 8.300 nan 0.000 0.451 233 H N 1.400 120.592 119.070 0.202 0.000 3.001 233 H HA 0.516 5.073 4.556 0.001 0.000 0.334 233 H C -0.850 174.681 175.328 0.337 0.000 1.034 233 H CA 0.473 56.613 56.048 0.153 0.000 1.420 233 H CB 0.888 30.715 29.762 0.108 0.000 1.405 233 H HN 0.866 nan 8.280 nan 0.000 0.593 234 V N 3.675 123.187 119.914 -0.671 0.000 2.808 234 V HA 0.352 4.472 4.120 0.001 0.000 0.308 234 V C -2.574 173.103 176.094 -0.695 0.000 1.099 234 V CA -1.567 60.419 62.300 -0.523 0.000 0.920 234 V CB 2.389 34.133 31.823 -0.133 0.000 1.014 234 V HN 0.763 nan 8.190 nan 0.000 0.425 235 P HA 0.142 nan 4.420 nan 0.000 0.227 235 P C -0.109 177.253 177.300 0.104 0.000 1.161 235 P CA 0.965 63.968 63.100 -0.161 0.000 0.788 235 P CB -0.050 31.601 31.700 -0.082 0.000 0.822 236 F N -4.097 115.769 119.950 -0.140 0.000 2.660 236 F HA 0.310 4.837 4.527 0.000 0.000 0.320 236 F C 1.122 176.898 175.800 -0.040 0.000 1.099 236 F CA -0.602 57.339 58.000 -0.098 0.000 1.061 236 F CB -0.903 38.042 39.000 -0.093 0.000 1.300 236 F HN -0.292 nan 8.300 nan 0.000 0.479 237 T N -1.156 113.443 114.554 0.076 0.000 2.693 237 T HA -0.339 4.011 4.350 0.001 0.000 0.263 237 T C 1.600 176.397 174.700 0.162 0.000 1.046 237 T CA 2.164 64.316 62.100 0.086 0.000 1.160 237 T CB -0.386 68.496 68.868 0.024 0.000 0.853 237 T HN 0.665 nan 8.240 nan 0.000 0.462 238 K N 0.424 120.940 120.400 0.193 0.000 2.026 238 K HA 0.084 4.405 4.320 0.001 0.000 0.208 238 K C 2.327 178.933 176.600 0.009 0.000 1.048 238 K CA 1.576 57.965 56.287 0.169 0.000 0.929 238 K CB -0.707 31.974 32.500 0.302 0.000 0.713 238 K HN 0.452 nan 8.250 nan 0.000 0.439 239 M N 0.680 120.063 119.600 -0.362 0.000 2.108 239 M HA -0.106 4.374 4.480 0.001 0.000 0.261 239 M C 1.907 178.197 176.300 -0.016 0.000 1.066 239 M CA 1.975 57.010 55.300 -0.441 0.000 1.107 239 M CB -1.012 30.842 32.600 -1.243 0.000 1.356 239 M HN 0.171 nan 8.290 nan 0.000 0.406 240 G N -0.418 108.431 108.800 0.082 0.000 2.480 240 G HA2 -0.309 3.651 3.960 0.001 0.000 0.216 240 G HA3 -0.309 3.651 3.960 0.001 0.000 0.216 240 G C 1.518 176.505 174.900 0.145 0.000 1.200 240 G CA 1.383 46.771 45.100 0.480 0.000 0.782 240 G HN 0.476 nan 8.290 nan 0.000 0.554 241 K N 0.716 121.052 120.400 -0.107 0.000 2.127 241 K HA -0.210 4.110 4.320 0.001 0.000 0.212 241 K C 2.634 179.133 176.600 -0.169 0.000 1.050 241 K CA 2.123 58.246 56.287 -0.273 0.000 0.929 241 K CB -0.467 32.004 32.500 -0.047 0.000 0.715 241 K HN 0.240 nan 8.250 nan 0.000 0.457 242 K N -0.576 119.775 120.400 -0.081 0.000 2.057 242 K HA 0.008 4.328 4.320 0.001 0.000 0.207 242 K C 2.365 178.848 176.600 -0.195 0.000 1.049 242 K CA 1.145 57.374 56.287 -0.097 0.000 0.931 242 K CB -1.113 31.367 32.500 -0.033 0.000 0.714 242 K HN 0.520 nan 8.250 nan 0.000 0.440 243 A N 1.038 123.727 122.820 -0.219 0.000 1.877 243 A HA -0.095 4.225 4.320 0.001 0.000 0.216 243 A C 2.238 179.421 177.584 -0.669 0.000 1.186 243 A CA 1.823 53.562 52.037 -0.497 0.000 0.620 243 A CB -0.658 17.978 19.000 -0.606 0.000 0.822 243 A HN 0.339 nan 8.150 nan 0.000 0.443 244 L N -0.052 120.873 121.223 -0.497 0.000 1.971 244 L HA -0.202 4.138 4.340 0.001 0.000 0.215 244 L C 2.197 178.825 176.870 -0.403 0.000 1.072 244 L CA 2.603 57.181 54.840 -0.437 0.000 0.758 244 L CB -0.655 41.249 42.059 -0.260 0.000 0.889 244 L HN 0.370 nan 8.230 nan 0.000 0.433 245 E N -0.664 119.357 120.200 -0.299 0.000 2.209 245 E HA -0.205 4.145 4.350 0.001 0.000 0.196 245 E C 2.364 178.807 176.600 -0.263 0.000 0.993 245 E CA 1.254 57.513 56.400 -0.234 0.000 0.819 245 E CB -0.465 29.136 29.700 -0.164 0.000 0.745 245 E HN 0.582 nan 8.360 nan 0.000 0.477 246 S N -0.214 115.287 115.700 -0.331 0.000 2.481 246 S HA -0.036 4.434 4.470 0.001 0.000 0.231 246 S C 1.653 176.020 174.600 -0.389 0.000 0.996 246 S CA 0.329 58.332 58.200 -0.328 0.000 0.942 246 S CB 0.124 63.112 63.200 -0.353 0.000 0.768 246 S HN 0.085 nan 8.310 nan 0.000 0.520 247 I N 1.734 121.994 120.570 -0.517 0.000 2.729 247 I HA 0.135 4.305 4.170 0.001 0.000 0.256 247 I C 1.964 177.845 176.117 -0.393 0.000 1.115 247 I CA 0.620 61.582 61.300 -0.563 0.000 1.446 247 I CB -1.172 36.258 38.000 -0.950 0.000 1.176 247 I HN 0.390 nan 8.210 nan 0.000 0.446 248 I N 0.520 120.880 120.570 -0.350 0.000 3.456 248 I HA -0.064 4.107 4.170 0.001 0.000 0.291 248 I C 1.218 177.241 176.117 -0.156 0.000 1.307 248 I CA 0.518 61.681 61.300 -0.230 0.000 1.333 248 I CB -0.751 37.134 38.000 -0.193 0.000 1.032 248 I HN 0.164 nan 8.210 nan 0.000 0.506 249 D N 1.647 121.950 120.400 -0.162 0.000 2.348 249 D HA -0.094 4.546 4.640 0.001 0.000 0.248 249 D C 0.935 177.186 176.300 -0.083 0.000 1.142 249 D CA 0.977 54.908 54.000 -0.116 0.000 0.904 249 D CB -0.404 40.323 40.800 -0.121 0.000 0.901 249 D HN 0.679 nan 8.370 nan 0.000 0.523 250 N N -0.585 118.071 118.700 -0.073 0.000 2.011 250 N HA 0.372 5.112 4.740 0.001 0.000 0.228 250 N C 0.763 176.258 175.510 -0.024 0.000 1.378 250 N CA 0.181 53.206 53.050 -0.041 0.000 0.852 250 N CB 0.396 38.866 38.487 -0.028 0.000 1.111 250 N HN 0.388 nan 8.380 nan 0.000 0.497 251 A N 0.981 123.780 122.820 -0.035 0.000 2.313 251 A HA 0.496 4.817 4.320 0.001 0.000 0.261 251 A C 0.626 178.202 177.584 -0.013 0.000 1.090 251 A CA 0.380 52.408 52.037 -0.016 0.000 0.807 251 A CB -0.417 18.565 19.000 -0.030 0.000 1.055 251 A HN 0.809 nan 8.150 nan 0.000 0.492 252 D N -0.124 120.276 120.400 0.000 0.000 2.369 252 D HA 0.092 4.732 4.640 0.001 0.000 0.241 252 D C 0.662 176.959 176.300 -0.005 0.000 1.271 252 D CA 0.412 54.412 54.000 -0.000 0.000 0.942 252 D CB 0.335 41.140 40.800 0.008 0.000 1.129 252 D HN 0.697 nan 8.370 nan 0.000 0.476 253 E N -1.055 119.143 120.200 -0.004 0.000 2.107 253 E HA -0.105 4.245 4.350 0.001 0.000 0.191 253 E C 2.452 179.053 176.600 0.000 0.000 0.982 253 E CA 1.397 57.794 56.400 -0.005 0.000 0.809 253 E CB -0.262 29.435 29.700 -0.004 0.000 0.756 253 E HN 0.578 nan 8.360 nan 0.000 0.459 254 T N 0.581 115.139 114.554 0.006 0.000 2.821 254 T HA -0.106 4.244 4.350 0.001 0.000 0.267 254 T C 2.004 176.713 174.700 0.015 0.000 1.046 254 T CA 1.547 63.654 62.100 0.011 0.000 1.139 254 T CB -0.260 68.617 68.868 0.014 0.000 0.871 254 T HN 0.156 nan 8.240 nan 0.000 0.454 255 T N 2.232 116.795 114.554 0.015 0.000 2.777 255 T HA -0.070 4.280 4.350 0.001 0.000 0.266 255 T C 2.152 176.855 174.700 0.006 0.000 1.040 255 T CA 0.953 63.065 62.100 0.020 0.000 1.141 255 T CB -0.221 68.662 68.868 0.024 0.000 0.868 255 T HN 0.459 nan 8.240 nan 0.000 0.444 256 Q N 0.613 120.408 119.800 -0.008 0.000 2.084 256 Q HA -0.131 4.209 4.340 0.001 0.000 0.202 256 Q C 2.410 178.405 176.000 -0.008 0.000 0.978 256 Q CA 1.272 57.062 55.803 -0.022 0.000 0.844 256 Q CB -0.134 28.586 28.738 -0.030 0.000 0.898 256 Q HN 0.607 nan 8.270 nan 0.000 0.426 257 E N 1.039 121.240 120.200 0.000 0.000 2.077 257 E HA -0.225 4.125 4.350 0.001 0.000 0.193 257 E C 2.121 178.731 176.600 0.016 0.000 0.989 257 E CA 0.782 57.186 56.400 0.007 0.000 0.800 257 E CB 0.060 29.765 29.700 0.008 0.000 0.746 257 E HN 0.156 nan 8.360 nan 0.000 0.452 258 R N 0.320 120.832 120.500 0.020 0.000 2.073 258 R HA -0.111 4.229 4.340 0.001 0.000 0.234 258 R C 2.526 178.847 176.300 0.035 0.000 1.134 258 R CA 1.345 57.463 56.100 0.030 0.000 0.952 258 R CB -0.227 30.096 30.300 0.038 0.000 0.850 258 R HN 0.239 nan 8.270 nan 0.000 0.433 259 L N -0.003 121.239 121.223 0.033 0.000 2.141 259 L HA -0.107 4.233 4.340 0.001 0.000 0.209 259 L C 2.657 179.561 176.870 0.057 0.000 1.094 259 L CA 1.226 56.089 54.840 0.039 0.000 0.763 259 L CB -0.359 41.706 42.059 0.010 0.000 0.908 259 L HN 0.229 nan 8.230 nan 0.000 0.437 260 R N -0.712 119.812 120.500 0.039 0.000 2.073 260 R HA -0.117 4.223 4.340 0.001 0.000 0.229 260 R C 2.652 179.002 176.300 0.083 0.000 1.120 260 R CA 1.415 57.551 56.100 0.060 0.000 0.967 260 R CB -0.306 30.009 30.300 0.025 0.000 0.862 260 R HN 0.177 nan 8.270 nan 0.000 0.436 261 S N -0.197 115.531 115.700 0.047 0.000 2.368 261 S HA -0.082 4.388 4.470 0.001 0.000 0.224 261 S C 2.034 176.644 174.600 0.016 0.000 1.029 261 S CA 1.383 59.600 58.200 0.028 0.000 0.988 261 S CB -0.322 62.889 63.200 0.019 0.000 0.838 261 S HN 0.518 nan 8.310 nan 0.000 0.462 262 G N -0.518 108.298 108.800 0.027 0.000 2.422 262 G HA2 -0.206 3.755 3.960 0.001 0.000 0.218 262 G HA3 -0.206 3.755 3.960 0.001 0.000 0.218 262 G C 1.296 176.177 174.900 -0.031 0.000 1.146 262 G CA 0.942 46.042 45.100 -0.001 0.000 0.769 262 G HN 0.614 nan 8.290 nan 0.000 0.547 263 Y N 1.551 121.790 120.300 -0.102 0.000 2.181 263 Y HA -0.085 4.465 4.550 0.000 0.000 0.288 263 Y C 2.764 178.571 175.900 -0.156 0.000 1.146 263 Y CA 1.829 59.831 58.100 -0.163 0.000 1.164 263 Y CB 0.047 38.437 38.460 -0.116 0.000 0.982 263 Y HN 0.155 nan 8.280 nan 0.000 0.515 264 E N 0.221 120.340 120.200 -0.136 0.000 2.110 264 E HA -0.198 4.152 4.350 0.001 0.000 0.193 264 E C 1.792 178.249 176.600 -0.239 0.000 0.988 264 E CA 1.449 57.736 56.400 -0.189 0.000 0.804 264 E CB -0.354 29.314 29.700 -0.054 0.000 0.745 264 E HN 0.597 nan 8.360 nan 0.000 0.458 265 D N 0.353 120.637 120.400 -0.194 0.000 2.144 265 D HA -0.059 4.582 4.640 0.001 0.000 0.200 265 D C 1.781 177.902 176.300 -0.298 0.000 0.978 265 D CA 1.239 55.119 54.000 -0.199 0.000 0.833 265 D CB -0.106 40.614 40.800 -0.134 0.000 0.961 265 D HN 0.140 nan 8.370 nan 0.000 0.470 266 A N 0.622 123.232 122.820 -0.351 0.000 2.015 266 A HA -0.080 4.240 4.320 0.001 0.000 0.219 266 A C 2.154 179.451 177.584 -0.478 0.000 1.163 266 A CA 1.389 53.182 52.037 -0.407 0.000 0.646 266 A CB -0.254 18.495 19.000 -0.417 0.000 0.806 266 A HN 0.237 nan 8.150 nan 0.000 0.448 267 V N -2.946 116.626 119.914 -0.569 0.000 3.621 267 V HA 0.114 4.234 4.120 0.001 0.000 0.285 267 V C 1.314 177.220 176.094 -0.313 0.000 1.346 267 V CA 1.092 63.098 62.300 -0.490 0.000 1.104 267 V CB -0.255 31.179 31.823 -0.647 0.000 0.913 267 V HN 0.369 nan 8.190 nan 0.000 0.432 268 D N 0.924 121.162 120.400 -0.269 0.000 2.103 268 D HA -0.255 4.385 4.640 0.001 0.000 0.190 268 D C 1.854 178.217 176.300 0.105 0.000 0.997 268 D CA 2.304 56.243 54.000 -0.101 0.000 0.833 268 D CB -0.197 40.535 40.800 -0.114 0.000 0.961 268 D HN 0.467 nan 8.370 nan 0.000 0.447 269 Y N 0.584 120.856 120.300 -0.048 0.000 2.224 269 Y HA -0.071 4.479 4.550 0.000 0.000 0.289 269 Y C 2.225 178.070 175.900 -0.092 0.000 1.146 269 Y CA 1.134 59.222 58.100 -0.020 0.000 1.182 269 Y CB -1.254 37.088 38.460 -0.197 0.000 0.983 269 Y HN 0.098 nan 8.280 nan 0.000 0.524 270 N N 0.086 118.762 118.700 -0.040 0.000 2.205 270 N HA -0.153 4.588 4.740 0.001 0.000 0.186 270 N C 1.714 177.129 175.510 -0.158 0.000 1.015 270 N CA 1.140 54.116 53.050 -0.123 0.000 0.862 270 N CB -0.333 38.049 38.487 -0.175 0.000 0.986 270 N HN 0.273 nan 8.380 nan 0.000 0.429 271 R N -0.557 119.785 120.500 -0.262 0.000 2.200 271 R HA -0.094 4.246 4.340 0.001 0.000 0.234 271 R C 0.614 176.578 176.300 -0.559 0.000 1.127 271 R CA 1.043 56.869 56.100 -0.457 0.000 0.989 271 R CB -0.181 29.704 30.300 -0.691 0.000 0.869 271 R HN 0.429 nan 8.270 nan 0.000 0.459 272 Y N -1.555 118.698 120.300 -0.077 0.000 2.485 272 Y HA 0.148 4.698 4.550 0.000 0.000 0.260 272 Y C 1.365 177.193 175.900 -0.119 0.000 1.173 272 Y CA -0.246 57.782 58.100 -0.119 0.000 1.252 272 Y CB 0.760 39.138 38.460 -0.137 0.000 1.123 272 Y HN -0.199 nan 8.280 nan 0.000 0.524 273 V N -2.088 117.818 119.914 -0.014 0.000 3.102 273 V HA 0.637 4.758 4.120 0.001 0.000 0.225 273 V C 1.027 177.092 176.094 -0.049 0.000 1.301 273 V CA 0.561 62.847 62.300 -0.024 0.000 1.308 273 V CB 0.406 32.205 31.823 -0.040 0.000 1.129 273 V HN 0.358 nan 8.190 nan 0.000 0.502 274 G N 1.106 109.864 108.800 -0.070 0.000 2.483 274 G HA2 -0.138 3.823 3.960 0.001 0.000 0.521 274 G HA3 -0.138 3.823 3.960 0.001 0.000 0.521 274 G C -0.859 174.009 174.900 -0.054 0.000 1.278 274 G CA -0.128 44.934 45.100 -0.065 0.000 0.965 274 G HN 0.415 nan 8.290 nan 0.000 0.504 275 N N 0.435 119.115 118.700 -0.033 0.000 2.475 275 N HA 0.408 5.149 4.740 0.001 0.000 0.267 275 N C 1.143 176.583 175.510 -0.115 0.000 1.169 275 N CA 0.078 53.114 53.050 -0.024 0.000 0.947 275 N CB 0.363 38.889 38.487 0.065 0.000 1.061 275 N HN 1.099 nan 8.380 nan 0.000 0.466 276 I N 1.251 121.792 120.570 -0.049 0.000 3.569 276 I HA 0.231 4.401 4.170 0.001 0.000 0.334 276 I C -0.189 175.986 176.117 0.096 0.000 1.570 276 I CA -0.647 60.621 61.300 -0.054 0.000 1.082 276 I CB -0.298 37.705 38.000 0.005 0.000 1.323 276 I HN 0.226 nan 8.210 nan 0.000 0.489 277 Y N 1.432 121.803 120.300 0.118 0.000 2.796 277 Y HA -0.485 4.066 4.550 0.001 0.000 0.472 277 Y C 2.648 178.599 175.900 0.085 0.000 1.126 277 Y CA 2.288 60.449 58.100 0.102 0.000 2.780 277 Y CB -1.969 36.529 38.460 0.063 0.000 1.152 277 Y HN 0.529 nan 8.280 nan 0.000 0.616 278 T N -1.823 112.881 114.554 0.252 0.000 2.849 278 T HA -0.061 4.290 4.350 0.001 0.000 0.270 278 T C 1.841 176.663 174.700 0.204 0.000 1.066 278 T CA 1.834 64.022 62.100 0.148 0.000 1.130 278 T CB -1.061 67.862 68.868 0.092 0.000 0.864 278 T HN 0.807 nan 8.240 nan 0.000 0.481 279 G N 0.177 109.096 108.800 0.198 0.000 2.880 279 G HA2 0.119 4.079 3.960 0.001 0.000 0.209 279 G HA3 0.119 4.079 3.960 0.001 0.000 0.209 279 G C 1.650 176.642 174.900 0.154 0.000 1.157 279 G CA 0.420 45.639 45.100 0.200 0.000 0.779 279 G HN 0.525 nan 8.290 nan 0.000 0.539 280 S N 0.698 116.489 115.700 0.151 0.000 2.359 280 S HA -0.188 4.283 4.470 0.001 0.000 0.223 280 S C 2.175 176.757 174.600 -0.030 0.000 1.039 280 S CA 1.401 59.643 58.200 0.070 0.000 1.042 280 S CB -0.334 62.949 63.200 0.138 0.000 0.915 280 S HN 0.327 nan 8.310 nan 0.000 0.439 281 L N 0.691 121.890 121.223 -0.041 0.000 2.042 281 L HA -0.096 4.245 4.340 0.001 0.000 0.210 281 L C 1.844 178.427 176.870 -0.479 0.000 1.076 281 L CA 1.829 56.482 54.840 -0.312 0.000 0.749 281 L CB -0.852 40.905 42.059 -0.504 0.000 0.893 281 L HN 0.292 nan 8.230 nan 0.000 0.432 282 Y N -1.459 118.835 120.300 -0.010 0.000 2.457 282 Y HA -0.047 4.503 4.550 0.001 0.000 0.292 282 Y C 2.153 178.020 175.900 -0.056 0.000 1.125 282 Y CA 0.934 59.023 58.100 -0.018 0.000 1.254 282 Y CB -0.438 38.027 38.460 0.010 0.000 1.012 282 Y HN 0.267 nan 8.280 nan 0.000 0.555 283 L N -0.892 120.315 121.223 -0.027 0.000 2.109 283 L HA -0.090 4.250 4.340 0.001 0.000 0.207 283 L C 2.110 178.864 176.870 -0.194 0.000 1.086 283 L CA 1.622 56.353 54.840 -0.181 0.000 0.760 283 L CB -0.849 41.047 42.059 -0.271 0.000 0.910 283 L HN -0.046 nan 8.230 nan 0.000 0.437 284 S N -0.294 115.285 115.700 -0.201 0.000 2.383 284 S HA -0.120 4.350 4.470 0.001 0.000 0.227 284 S C 1.799 176.262 174.600 -0.228 0.000 1.026 284 S CA 1.398 59.444 58.200 -0.256 0.000 0.981 284 S CB -0.500 62.520 63.200 -0.300 0.000 0.818 284 S HN 0.466 nan 8.310 nan 0.000 0.472 285 L N 2.015 123.136 121.223 -0.169 0.000 2.046 285 L HA 0.017 4.357 4.340 0.001 0.000 0.208 285 L C 1.862 178.705 176.870 -0.044 0.000 1.077 285 L CA 1.573 56.352 54.840 -0.102 0.000 0.747 285 L CB -0.581 41.467 42.059 -0.019 0.000 0.896 285 L HN 0.280 nan 8.230 nan 0.000 0.432 286 I N -1.364 119.206 120.570 -0.001 0.000 2.226 286 I HA -0.315 3.855 4.170 0.001 0.000 0.245 286 I C 2.669 178.772 176.117 -0.023 0.000 1.100 286 I CA 1.528 62.879 61.300 0.085 0.000 1.374 286 I CB -0.557 37.531 38.000 0.147 0.000 1.057 286 I HN 0.331 nan 8.210 nan 0.000 0.413 287 S N 0.919 116.471 115.700 -0.246 0.000 2.370 287 S HA -0.203 4.267 4.470 0.001 0.000 0.226 287 S C 1.996 176.348 174.600 -0.413 0.000 1.033 287 S CA 1.521 59.306 58.200 -0.692 0.000 1.011 287 S CB -0.327 62.472 63.200 -0.669 0.000 0.852 287 S HN 0.339 nan 8.310 nan 0.000 0.457 288 L N 1.609 122.680 121.223 -0.252 0.000 2.027 288 L HA 0.103 4.443 4.340 0.001 0.000 0.206 288 L C 2.106 178.937 176.870 -0.065 0.000 1.074 288 L CA 1.707 56.447 54.840 -0.167 0.000 0.745 288 L CB -0.752 41.217 42.059 -0.151 0.000 0.898 288 L HN 0.383 nan 8.230 nan 0.000 0.433 289 L N -0.692 120.528 121.223 -0.005 0.000 2.083 289 L HA -0.196 4.145 4.340 0.001 0.000 0.209 289 L C 2.423 179.403 176.870 0.184 0.000 1.083 289 L CA 1.571 56.489 54.840 0.131 0.000 0.752 289 L CB -0.538 41.627 42.059 0.176 0.000 0.899 289 L HN 0.408 nan 8.230 nan 0.000 0.433 290 E N -0.741 119.516 120.200 0.095 0.000 2.166 290 E HA -0.044 4.306 4.350 0.001 0.000 0.192 290 E C 1.643 178.263 176.600 0.032 0.000 0.967 290 E CA 0.299 56.762 56.400 0.105 0.000 0.840 290 E CB 0.053 29.877 29.700 0.206 0.000 0.795 290 E HN 0.450 nan 8.360 nan 0.000 0.470 291 N N 0.865 119.525 118.700 -0.068 0.000 2.416 291 N HA -0.017 4.724 4.740 0.001 0.000 0.177 291 N C 0.630 176.122 175.510 -0.030 0.000 1.036 291 N CA 0.402 53.410 53.050 -0.071 0.000 0.901 291 N CB 0.348 38.734 38.487 -0.168 0.000 0.976 291 N HN 0.020 nan 8.380 nan 0.000 0.444 292 R N 0.234 120.728 120.500 -0.010 0.000 2.758 292 R HA 0.182 4.522 4.340 0.001 0.000 0.265 292 R C -0.926 175.415 176.300 0.068 0.000 1.016 292 R CA -0.286 55.825 56.100 0.018 0.000 1.040 292 R CB 1.081 31.385 30.300 0.007 0.000 1.152 292 R HN -0.207 nan 8.270 nan 0.000 0.503 293 D N 2.729 123.170 120.400 0.069 0.000 3.123 293 D HA 0.217 4.858 4.640 0.001 0.000 0.305 293 D C -0.028 176.350 176.300 0.131 0.000 1.373 293 D CA -0.270 53.785 54.000 0.092 0.000 0.889 293 D CB 0.086 40.916 40.800 0.051 0.000 1.070 293 D HN 0.313 nan 8.370 nan 0.000 0.494 294 L N 1.020 122.350 121.223 0.178 0.000 2.483 294 L HA 0.157 4.497 4.340 0.001 0.000 0.276 294 L C 1.043 178.053 176.870 0.235 0.000 1.213 294 L CA -0.015 54.918 54.840 0.155 0.000 0.843 294 L CB 0.484 42.592 42.059 0.082 0.000 1.107 294 L HN 0.156 nan 8.230 nan 0.000 0.487 295 Q N 1.537 121.431 119.800 0.156 0.000 2.214 295 Q HA 0.454 4.794 4.340 0.001 0.000 0.251 295 Q C -0.166 175.929 176.000 0.158 0.000 0.936 295 Q CA -0.640 55.265 55.803 0.170 0.000 0.894 295 Q CB 1.757 30.557 28.738 0.103 0.000 1.252 295 Q HN 0.702 nan 8.270 nan 0.000 0.448 296 A N 0.322 123.258 122.820 0.193 0.000 2.531 296 A HA 0.397 4.717 4.320 0.001 0.000 0.236 296 A C 1.197 178.831 177.584 0.084 0.000 1.062 296 A CA 1.064 53.191 52.037 0.150 0.000 0.760 296 A CB -0.458 18.639 19.000 0.163 0.000 0.995 296 A HN 0.997 nan 8.150 nan 0.000 0.501 297 G N 1.065 109.899 108.800 0.057 0.000 2.241 297 G HA2 -0.205 3.755 3.960 0.001 0.000 0.244 297 G HA3 -0.205 3.755 3.960 0.001 0.000 0.244 297 G C 0.154 175.076 174.900 0.037 0.000 0.998 297 G CA 0.442 45.570 45.100 0.046 0.000 0.621 297 G HN 0.883 nan 8.290 nan 0.000 0.519 298 E N 0.996 121.216 120.200 0.035 0.000 2.373 298 E HA 0.476 4.827 4.350 0.001 0.000 0.263 298 E C -0.214 176.410 176.600 0.040 0.000 1.073 298 E CA 0.383 56.804 56.400 0.036 0.000 0.894 298 E CB 0.688 30.413 29.700 0.041 0.000 1.008 298 E HN 0.182 nan 8.360 nan 0.000 0.420 299 T N 2.291 116.887 114.554 0.069 0.000 2.823 299 T HA 0.477 4.827 4.350 0.001 0.000 0.279 299 T C 0.057 174.906 174.700 0.249 0.000 0.998 299 T CA -0.543 61.637 62.100 0.133 0.000 0.994 299 T CB 0.640 69.575 68.868 0.112 0.000 0.960 299 T HN 0.248 nan 8.240 nan 0.000 0.448 300 I N 1.728 122.430 120.570 0.220 0.000 2.412 300 I HA 0.553 4.723 4.170 0.001 0.000 0.296 300 I C 0.776 176.952 176.117 0.100 0.000 0.987 300 I CA -0.829 60.561 61.300 0.150 0.000 1.180 300 I CB 1.705 39.700 38.000 -0.009 0.000 1.340 300 I HN 0.702 nan 8.210 nan 0.000 0.455 301 G N 6.392 115.069 108.800 -0.205 0.000 2.335 301 G HA2 0.669 4.629 3.960 0.001 0.000 0.316 301 G HA3 0.669 4.629 3.960 0.001 0.000 0.316 301 G C -1.077 173.324 174.900 -0.832 0.000 1.129 301 G CA -0.314 44.314 45.100 -0.787 0.000 0.899 301 G HN 0.307 nan 8.290 nan 0.000 0.448 302 L N 1.896 122.393 121.223 -1.210 0.000 2.346 302 L HA 0.589 4.929 4.340 0.001 0.000 0.276 302 L C -0.786 175.447 176.870 -1.061 0.000 1.006 302 L CA -0.802 53.419 54.840 -1.032 0.000 0.817 302 L CB 2.110 43.477 42.059 -1.152 0.000 1.272 302 L HN 0.496 nan 8.230 nan 0.000 0.421 303 F N 2.196 121.731 119.950 -0.691 0.000 2.477 303 F HA 0.666 5.194 4.527 0.000 0.000 0.335 303 F C -0.136 175.544 175.800 -0.200 0.000 1.130 303 F CA -0.433 57.257 58.000 -0.517 0.000 0.948 303 F CB 1.795 40.221 39.000 -0.957 0.000 1.154 303 F HN 0.399 nan 8.300 nan 0.000 0.439 304 S N 6.079 121.313 115.700 -0.777 0.000 2.475 304 S HA 0.595 5.065 4.470 0.001 0.000 0.298 304 S C -1.703 172.466 174.600 -0.718 0.000 1.119 304 S CA -0.272 57.644 58.200 -0.474 0.000 1.085 304 S CB 0.645 63.846 63.200 0.003 0.000 1.028 304 S HN 0.650 nan 8.310 nan 0.000 0.489 305 Y N 2.218 122.199 120.300 -0.532 0.000 2.512 305 Y HA 0.682 5.232 4.550 0.001 0.000 0.348 305 Y C -0.177 175.564 175.900 -0.265 0.000 0.990 305 Y CA -0.511 57.381 58.100 -0.347 0.000 1.033 305 Y CB 1.963 40.441 38.460 0.029 0.000 1.259 305 Y HN 0.799 nan 8.280 nan 0.000 0.461 306 G N 2.653 110.855 108.800 -0.996 0.000 2.732 306 G HA2 0.462 4.422 3.960 0.001 0.000 0.295 306 G HA3 0.462 4.422 3.960 0.001 0.000 0.295 306 G C -1.387 172.878 174.900 -1.058 0.000 1.456 306 G CA -0.778 43.867 45.100 -0.759 0.000 1.050 306 G HN 0.665 nan 8.290 nan 0.000 0.525 307 S N -0.330 114.966 115.700 -0.673 0.000 2.573 307 S HA 0.505 4.975 4.470 0.001 0.000 0.277 307 S C 1.498 175.982 174.600 -0.193 0.000 1.346 307 S CA 1.387 59.405 58.200 -0.303 0.000 1.034 307 S CB 1.153 64.347 63.200 -0.010 0.000 0.879 307 S HN 2.018 nan 8.310 nan 0.000 0.528 308 G N 0.768 109.503 108.800 -0.107 0.000 2.541 308 G HA2 -0.154 3.806 3.960 0.001 0.000 0.201 308 G HA3 -0.154 3.806 3.960 0.001 0.000 0.201 308 G C -0.011 174.745 174.900 -0.241 0.000 1.026 308 G CA 0.128 45.110 45.100 -0.197 0.000 0.687 308 G HN 1.463 nan 8.290 nan 0.000 0.492 309 S N -1.053 114.531 115.700 -0.192 0.000 2.588 309 S HA 0.839 5.310 4.470 0.001 0.000 0.275 309 S C -1.181 173.260 174.600 -0.265 0.000 1.130 309 S CA -0.185 57.878 58.200 -0.228 0.000 0.855 309 S CB 2.962 66.145 63.200 -0.027 0.000 1.116 309 S HN 1.298 nan 8.310 nan 0.000 0.472 310 V N 0.755 120.418 119.914 -0.417 0.000 2.733 310 V HA 0.852 4.972 4.120 0.001 0.000 0.306 310 V C 0.432 176.243 176.094 -0.470 0.000 1.084 310 V CA -0.065 61.948 62.300 -0.480 0.000 0.905 310 V CB 1.695 33.043 31.823 -0.792 0.000 1.010 310 V HN 1.335 nan 8.190 nan 0.000 0.424 311 G N 2.312 111.036 108.800 -0.127 0.000 2.569 311 G HA2 0.814 4.774 3.960 0.001 0.000 0.300 311 G HA3 0.814 4.774 3.960 0.001 0.000 0.300 311 G C -1.534 173.456 174.900 0.150 0.000 1.269 311 G CA -0.482 44.678 45.100 0.099 0.000 0.959 311 G HN 0.721 nan 8.290 nan 0.000 0.478 312 E N -0.324 119.997 120.200 0.201 0.000 2.335 312 E HA 0.476 4.826 4.350 0.001 0.000 0.280 312 E C -2.180 174.698 176.600 0.463 0.000 0.918 312 E CA -0.703 55.928 56.400 0.386 0.000 0.765 312 E CB 2.264 32.234 29.700 0.449 0.000 1.218 312 E HN 0.282 nan 8.360 nan 0.000 0.425 313 F N 5.401 125.593 119.950 0.403 0.000 2.482 313 F HA 0.619 5.147 4.527 0.000 0.000 0.331 313 F C -1.437 174.539 175.800 0.294 0.000 1.115 313 F CA -0.245 57.913 58.000 0.264 0.000 0.955 313 F CB 0.947 40.072 39.000 0.208 0.000 1.136 313 F HN 0.489 nan 8.300 nan 0.000 0.452 314 Y N 1.694 121.858 120.300 -0.226 0.000 2.670 314 Y HA 0.730 5.281 4.550 0.001 0.000 0.334 314 Y C -1.343 174.501 175.900 -0.093 0.000 1.185 314 Y CA -1.215 56.928 58.100 0.071 0.000 1.053 314 Y CB 0.820 39.355 38.460 0.125 0.000 1.298 314 Y HN 0.550 nan 8.280 nan 0.000 0.459 315 S N 1.296 117.219 115.700 0.372 0.000 2.638 315 S HA 1.002 5.472 4.470 0.001 0.000 0.302 315 S C -1.003 173.791 174.600 0.324 0.000 1.096 315 S CA -0.225 58.148 58.200 0.288 0.000 0.953 315 S CB 1.793 65.346 63.200 0.589 0.000 1.107 315 S HN 1.721 nan 8.310 nan 0.000 0.503 316 A N 0.917 123.869 122.820 0.219 0.000 2.515 316 A HA 0.800 5.120 4.320 0.001 0.000 0.298 316 A C -0.582 177.077 177.584 0.124 0.000 1.059 316 A CA -0.793 51.352 52.037 0.180 0.000 0.698 316 A CB 1.565 20.661 19.000 0.161 0.000 1.289 316 A HN 0.821 nan 8.150 nan 0.000 0.404 317 T N 2.025 116.633 114.554 0.089 0.000 2.829 317 T HA 0.523 4.873 4.350 0.001 0.000 0.280 317 T C -0.129 174.571 174.700 -0.001 0.000 0.999 317 T CA -0.322 61.809 62.100 0.052 0.000 0.983 317 T CB 0.849 69.755 68.868 0.064 0.000 0.968 317 T HN 0.492 nan 8.240 nan 0.000 0.446 318 L N 2.944 124.134 121.223 -0.054 0.000 2.455 318 L HA 0.282 4.622 4.340 0.001 0.000 0.272 318 L C 0.111 176.969 176.870 -0.021 0.000 1.174 318 L CA -0.473 54.278 54.840 -0.148 0.000 0.869 318 L CB 0.466 42.347 42.059 -0.297 0.000 1.130 318 L HN 0.342 nan 8.230 nan 0.000 0.474 319 V N 2.335 122.263 119.914 0.023 0.000 2.567 319 V HA 0.101 4.221 4.120 0.001 0.000 0.289 319 V C 0.305 176.519 176.094 0.200 0.000 1.049 319 V CA -0.713 61.648 62.300 0.101 0.000 0.969 319 V CB 1.596 33.471 31.823 0.085 0.000 0.995 319 V HN 0.690 nan 8.190 nan 0.000 0.471 320 E N 3.096 123.389 120.200 0.156 0.000 2.480 320 E HA 0.307 4.657 4.350 0.001 0.000 0.258 320 E C 1.077 177.787 176.600 0.184 0.000 0.984 320 E CA 1.207 57.705 56.400 0.164 0.000 0.930 320 E CB 0.115 29.879 29.700 0.108 0.000 0.936 320 E HN 1.023 nan 8.360 nan 0.000 0.466 321 G N 3.872 112.778 108.800 0.175 0.000 2.159 321 G HA2 -0.398 3.563 3.960 0.001 0.000 0.256 321 G HA3 -0.398 3.563 3.960 0.001 0.000 0.256 321 G C 0.619 175.638 174.900 0.198 0.000 0.977 321 G CA 0.701 45.882 45.100 0.134 0.000 0.652 321 G HN 0.814 nan 8.290 nan 0.000 0.531 322 Y N 0.477 120.878 120.300 0.170 0.000 2.241 322 Y HA 0.014 4.564 4.550 0.001 0.000 0.286 322 Y C 2.333 178.339 175.900 0.176 0.000 1.166 322 Y CA 1.708 59.928 58.100 0.200 0.000 1.203 322 Y CB -0.328 38.204 38.460 0.121 0.000 0.977 322 Y HN 0.170 nan 8.280 nan 0.000 0.529 323 K N 0.717 120.670 120.400 -0.745 0.000 2.211 323 K HA -0.155 4.165 4.320 0.001 0.000 0.204 323 K C 0.981 177.454 176.600 -0.212 0.000 1.047 323 K CA 1.432 57.398 56.287 -0.534 0.000 0.935 323 K CB -0.492 31.691 32.500 -0.530 0.000 0.728 323 K HN 0.586 nan 8.250 nan 0.000 0.452 324 D N -0.270 120.014 120.400 -0.194 0.000 2.349 324 D HA -0.056 4.584 4.640 0.001 0.000 0.224 324 D C 0.779 176.812 176.300 -0.446 0.000 1.029 324 D CA 0.525 54.350 54.000 -0.291 0.000 0.879 324 D CB 0.136 40.732 40.800 -0.339 0.000 0.906 324 D HN 0.335 nan 8.370 nan 0.000 0.528 325 H N -0.480 118.597 119.070 0.012 0.000 2.785 325 H HA 0.264 4.820 4.556 0.001 0.000 0.268 325 H C 0.729 176.099 175.328 0.071 0.000 1.153 325 H CA -0.078 56.000 56.048 0.050 0.000 1.111 325 H CB 1.488 31.299 29.762 0.083 0.000 1.633 325 H HN 0.045 nan 8.280 nan 0.000 0.576 326 L N 0.336 121.629 121.223 0.115 0.000 2.397 326 L HA 0.337 4.677 4.340 0.001 0.000 0.266 326 L C 0.218 177.095 176.870 0.013 0.000 1.040 326 L CA -0.553 54.361 54.840 0.124 0.000 0.800 326 L CB 1.092 43.241 42.059 0.150 0.000 1.324 326 L HN -0.025 nan 8.230 nan 0.000 0.469 327 D N 0.081 120.437 120.400 -0.072 0.000 2.849 327 D HA 0.051 4.691 4.640 0.001 0.000 0.314 327 D C 0.523 176.584 176.300 -0.399 0.000 1.210 327 D CA 0.003 53.838 54.000 -0.275 0.000 0.756 327 D CB 1.354 41.923 40.800 -0.384 0.000 1.222 327 D HN 0.536 nan 8.370 nan 0.000 0.521 328 Q N 1.033 120.781 119.800 -0.086 0.000 2.096 328 Q HA -0.185 4.155 4.340 0.001 0.000 0.204 328 Q C 1.904 177.907 176.000 0.006 0.000 0.982 328 Q CA 1.920 57.761 55.803 0.064 0.000 0.850 328 Q CB 0.231 29.034 28.738 0.109 0.000 0.901 328 Q HN 0.334 nan 8.270 nan 0.000 0.422 329 A N 0.764 123.555 122.820 -0.049 0.000 1.883 329 A HA -0.145 4.175 4.320 0.001 0.000 0.217 329 A C 2.302 179.841 177.584 -0.076 0.000 1.186 329 A CA 1.816 53.825 52.037 -0.048 0.000 0.624 329 A CB -1.090 17.878 19.000 -0.053 0.000 0.822 329 A HN 0.583 nan 8.150 nan 0.000 0.444 330 A N -0.877 121.856 122.820 -0.145 0.000 1.933 330 A HA -0.170 4.151 4.320 0.001 0.000 0.218 330 A C 1.910 179.429 177.584 -0.108 0.000 1.175 330 A CA 1.681 53.627 52.037 -0.151 0.000 0.628 330 A CB -0.951 17.924 19.000 -0.208 0.000 0.814 330 A HN 0.778 nan 8.150 nan 0.000 0.444 331 H N -0.611 118.401 119.070 -0.096 0.000 2.395 331 H HA -0.016 4.540 4.556 0.000 0.000 0.299 331 H C 2.073 177.282 175.328 -0.199 0.000 1.070 331 H CA 1.241 57.182 56.048 -0.177 0.000 1.356 331 H CB 0.061 29.824 29.762 0.002 0.000 1.401 331 H HN 0.417 nan 8.280 nan 0.000 0.524 332 K N 0.657 121.057 120.400 0.000 0.000 2.097 332 K HA -0.078 4.242 4.320 0.001 0.000 0.206 332 K C 2.484 179.036 176.600 -0.081 0.000 1.049 332 K CA 0.847 57.102 56.287 -0.054 0.000 0.933 332 K CB -0.030 32.466 32.500 -0.006 0.000 0.717 332 K HN 0.201 nan 8.250 nan 0.000 0.442 333 A N 1.572 124.353 122.820 -0.065 0.000 1.902 333 A HA -0.166 4.154 4.320 0.001 0.000 0.217 333 A C 2.123 179.657 177.584 -0.083 0.000 1.181 333 A CA 1.158 53.155 52.037 -0.066 0.000 0.623 333 A CB -0.579 18.387 19.000 -0.057 0.000 0.818 333 A HN 0.236 nan 8.150 nan 0.000 0.443 334 L N -0.160 120.999 121.223 -0.108 0.000 2.013 334 L HA -0.168 4.172 4.340 0.001 0.000 0.212 334 L C 2.328 179.112 176.870 -0.143 0.000 1.073 334 L CA 1.881 56.633 54.840 -0.147 0.000 0.753 334 L CB -0.421 41.478 42.059 -0.267 0.000 0.890 334 L HN 0.424 nan 8.230 nan 0.000 0.432 335 L N -0.711 120.425 121.223 -0.146 0.000 2.072 335 L HA -0.157 4.183 4.340 0.001 0.000 0.205 335 L C 2.295 179.075 176.870 -0.150 0.000 1.079 335 L CA 1.055 55.805 54.840 -0.150 0.000 0.752 335 L CB -0.752 41.188 42.059 -0.198 0.000 0.906 335 L HN 0.373 nan 8.230 nan 0.000 0.436 336 N N 0.149 118.770 118.700 -0.131 0.000 2.216 336 N HA -0.125 4.615 4.740 0.001 0.000 0.183 336 N C 1.355 176.844 175.510 -0.033 0.000 1.017 336 N CA 0.911 53.904 53.050 -0.096 0.000 0.861 336 N CB -0.377 38.059 38.487 -0.084 0.000 0.986 336 N HN 0.320 nan 8.380 nan 0.000 0.428 337 N N 1.212 119.891 118.700 -0.035 0.000 2.571 337 N HA -0.016 4.724 4.740 0.001 0.000 0.189 337 N C 0.258 175.776 175.510 0.013 0.000 1.154 337 N CA 0.299 53.343 53.050 -0.011 0.000 0.907 337 N CB 0.179 38.651 38.487 -0.025 0.000 0.977 337 N HN 0.327 nan 8.380 nan 0.000 0.449 338 R N -0.009 120.519 120.500 0.048 0.000 2.707 338 R HA 0.250 4.591 4.340 0.001 0.000 0.270 338 R C 0.006 176.433 176.300 0.212 0.000 1.083 338 R CA 0.247 56.418 56.100 0.119 0.000 1.182 338 R CB 0.456 30.895 30.300 0.232 0.000 1.084 338 R HN -0.116 nan 8.270 nan 0.000 0.528 339 T N 1.106 115.747 114.554 0.146 0.000 2.797 339 T HA 0.118 4.469 4.350 0.001 0.000 0.279 339 T C -0.419 174.153 174.700 -0.213 0.000 0.991 339 T CA -0.685 61.466 62.100 0.086 0.000 0.979 339 T CB 1.475 70.462 68.868 0.198 0.000 0.943 339 T HN 0.442 nan 8.240 nan 0.000 0.444 340 E N 2.441 122.350 120.200 -0.484 0.000 2.338 340 E HA 0.398 4.748 4.350 0.001 0.000 0.272 340 E C -0.404 176.004 176.600 -0.320 0.000 1.029 340 E CA -0.606 55.287 56.400 -0.845 0.000 0.872 340 E CB 0.701 30.088 29.700 -0.522 0.000 1.015 340 E HN 0.498 nan 8.360 nan 0.000 0.417 341 V N 1.285 121.043 119.914 -0.260 0.000 2.769 341 V HA 0.548 4.668 4.120 0.001 0.000 0.312 341 V C 0.075 176.153 176.094 -0.028 0.000 1.061 341 V CA -0.741 61.509 62.300 -0.083 0.000 0.931 341 V CB 1.395 33.219 31.823 0.000 0.000 1.010 341 V HN 0.753 nan 8.190 nan 0.000 0.433 342 S N 2.467 118.172 115.700 0.008 0.000 2.608 342 S HA 0.288 4.758 4.470 0.001 0.000 0.261 342 S C 1.079 175.737 174.600 0.096 0.000 1.314 342 S CA 0.136 58.355 58.200 0.031 0.000 0.992 342 S CB 1.299 64.509 63.200 0.018 0.000 0.935 342 S HN 1.007 nan 8.310 nan 0.000 0.564 343 V N 1.269 121.245 119.914 0.104 0.000 2.407 343 V HA -0.154 3.966 4.120 0.001 0.000 0.248 343 V C 2.236 178.444 176.094 0.191 0.000 1.055 343 V CA 2.186 64.605 62.300 0.199 0.000 1.049 343 V CB -1.003 30.907 31.823 0.144 0.000 0.662 343 V HN 0.840 nan 8.190 nan 0.000 0.455 344 D N 0.554 121.003 120.400 0.083 0.000 2.117 344 D HA -0.134 4.506 4.640 0.001 0.000 0.197 344 D C 2.254 178.556 176.300 0.003 0.000 0.987 344 D CA 1.699 55.715 54.000 0.026 0.000 0.829 344 D CB -0.240 40.559 40.800 -0.002 0.000 0.961 344 D HN 0.462 nan 8.370 nan 0.000 0.460 345 A N 0.584 123.414 122.820 0.018 0.000 1.902 345 A HA -0.213 4.108 4.320 0.001 0.000 0.217 345 A C 2.183 179.829 177.584 0.105 0.000 1.181 345 A CA 1.379 53.394 52.037 -0.037 0.000 0.623 345 A CB -1.051 17.934 19.000 -0.024 0.000 0.818 345 A HN 0.378 nan 8.150 nan 0.000 0.443 346 Y N 1.142 121.518 120.300 0.126 0.000 2.181 346 Y HA -0.189 4.361 4.550 0.001 0.000 0.288 346 Y C 2.012 178.036 175.900 0.207 0.000 1.146 346 Y CA 2.107 60.337 58.100 0.216 0.000 1.164 346 Y CB -0.480 38.046 38.460 0.109 0.000 0.982 346 Y HN 0.472 nan 8.280 nan 0.000 0.515 347 E N -0.530 119.466 120.200 -0.339 0.000 2.150 347 E HA -0.143 4.207 4.350 0.001 0.000 0.193 347 E C 2.027 178.550 176.600 -0.128 0.000 0.985 347 E CA 1.596 57.752 56.400 -0.406 0.000 0.814 347 E CB -0.193 29.369 29.700 -0.230 0.000 0.752 347 E HN 0.504 nan 8.360 nan 0.000 0.466 348 T N 0.787 115.284 114.554 -0.095 0.000 2.777 348 T HA -0.096 4.255 4.350 0.001 0.000 0.266 348 T C 1.473 176.143 174.700 -0.051 0.000 1.040 348 T CA 0.823 62.858 62.100 -0.108 0.000 1.141 348 T CB -0.264 68.475 68.868 -0.214 0.000 0.868 348 T HN 0.055 nan 8.240 nan 0.000 0.444 349 F N 0.638 120.589 119.950 0.002 0.000 2.102 349 F HA 0.056 4.583 4.527 0.000 0.000 0.298 349 F C 1.960 177.822 175.800 0.102 0.000 1.105 349 F CA 0.480 58.514 58.000 0.056 0.000 1.239 349 F CB -0.827 38.221 39.000 0.080 0.000 0.991 349 F HN 0.102 nan 8.300 nan 0.000 0.474 350 F N 1.076 121.084 119.950 0.096 0.000 2.095 350 F HA -0.230 4.298 4.527 0.001 0.000 0.298 350 F C 2.269 178.126 175.800 0.094 0.000 1.104 350 F CA 1.819 59.832 58.000 0.023 0.000 1.232 350 F CB -0.376 38.474 39.000 -0.249 0.000 0.987 350 F HN -0.169 nan 8.300 nan 0.000 0.475 351 K N -0.303 120.236 120.400 0.232 0.000 2.097 351 K HA -0.129 4.191 4.320 0.001 0.000 0.205 351 K C 2.150 178.793 176.600 0.072 0.000 1.050 351 K CA 1.288 57.665 56.287 0.150 0.000 0.938 351 K CB -0.195 32.367 32.500 0.103 0.000 0.718 351 K HN 0.269 nan 8.250 nan 0.000 0.442 352 R N -0.168 120.375 120.500 0.073 0.000 2.092 352 R HA -0.086 4.254 4.340 0.001 0.000 0.231 352 R C 2.138 178.442 176.300 0.007 0.000 1.119 352 R CA 1.156 57.274 56.100 0.030 0.000 0.970 352 R CB -0.290 30.037 30.300 0.044 0.000 0.864 352 R HN 0.139 nan 8.270 nan 0.000 0.440 353 F N 2.258 122.159 119.950 -0.082 0.000 2.171 353 F HA -0.196 4.331 4.527 0.001 0.000 0.300 353 F C 1.720 177.417 175.800 -0.171 0.000 1.090 353 F CA 1.517 59.436 58.000 -0.136 0.000 1.293 353 F CB -0.038 38.864 39.000 -0.163 0.000 1.013 353 F HN -0.034 nan 8.300 nan 0.000 0.486 354 D N 0.028 120.447 120.400 0.031 0.000 2.182 354 D HA -0.178 4.463 4.640 0.001 0.000 0.201 354 D C 1.025 177.272 176.300 -0.089 0.000 0.986 354 D CA 1.600 55.585 54.000 -0.025 0.000 0.847 354 D CB -0.297 40.507 40.800 0.006 0.000 0.942 354 D HN 0.446 nan 8.370 nan 0.000 0.467 355 D N -0.211 120.125 120.400 -0.107 0.000 2.462 355 D HA 0.060 4.700 4.640 0.001 0.000 0.221 355 D C 0.336 176.520 176.300 -0.194 0.000 1.173 355 D CA -0.145 53.783 54.000 -0.120 0.000 0.831 355 D CB 1.506 42.263 40.800 -0.072 0.000 1.001 355 D HN -0.158 nan 8.370 nan 0.000 0.499 356 V N 1.607 121.329 119.914 -0.321 0.000 5.691 356 V HA -0.287 3.834 4.120 0.001 0.000 0.288 356 V C 0.128 175.928 176.094 -0.490 0.000 0.615 356 V CA 0.938 62.935 62.300 -0.505 0.000 0.619 356 V CB -2.003 29.548 31.823 -0.453 0.000 0.296 356 V HN 0.312 nan 8.190 nan 0.000 0.834 357 E N 0.782 120.786 120.200 -0.327 0.000 2.052 357 E HA 0.436 4.787 4.350 0.001 0.000 0.283 357 E C -0.010 176.481 176.600 -0.182 0.000 1.071 357 E CA -0.536 55.755 56.400 -0.181 0.000 0.851 357 E CB 0.514 30.168 29.700 -0.078 0.000 1.066 357 E HN 0.493 nan 8.360 nan 0.000 0.396 358 F N 2.283 122.225 119.950 -0.012 0.000 2.518 358 F HA 0.093 4.620 4.527 0.000 0.000 0.359 358 F C 0.950 176.758 175.800 0.013 0.000 1.118 358 F CA 0.411 58.415 58.000 0.006 0.000 1.287 358 F CB 0.608 39.609 39.000 0.001 0.000 1.132 358 F HN 0.317 nan 8.300 nan 0.000 0.587 359 D N 2.559 123.097 120.400 0.231 0.000 2.312 359 D HA 0.056 4.697 4.640 0.001 0.000 0.229 359 D C 0.281 176.661 176.300 0.133 0.000 1.337 359 D CA -0.152 53.928 54.000 0.132 0.000 0.964 359 D CB 0.541 41.382 40.800 0.068 0.000 1.456 359 D HN 0.666 nan 8.370 nan 0.000 0.547 360 E N 1.008 121.274 120.200 0.111 0.000 2.265 360 E HA -0.163 4.188 4.350 0.001 0.000 0.196 360 E C 0.938 177.580 176.600 0.069 0.000 0.996 360 E CA 0.770 57.217 56.400 0.078 0.000 0.832 360 E CB 0.609 30.338 29.700 0.049 0.000 0.756 360 E HN 0.443 nan 8.360 nan 0.000 0.491 361 E N 0.709 120.948 120.200 0.065 0.000 2.102 361 E HA -0.108 4.242 4.350 0.001 0.000 0.190 361 E C 1.981 178.626 176.600 0.075 0.000 0.971 361 E CA 0.535 56.971 56.400 0.060 0.000 0.821 361 E CB -0.089 29.633 29.700 0.037 0.000 0.777 361 E HN 0.289 nan 8.360 nan 0.000 0.460 362 Q N 0.590 120.426 119.800 0.061 0.000 2.119 362 Q HA -0.132 4.208 4.340 0.001 0.000 0.201 362 Q C 0.832 176.981 176.000 0.248 0.000 0.972 362 Q CA 1.195 57.025 55.803 0.044 0.000 0.847 362 Q CB 0.229 28.912 28.738 -0.093 0.000 0.903 362 Q HN 0.059 nan 8.270 nan 0.000 0.433 363 D N -0.343 120.219 120.400 0.271 0.000 2.355 363 D HA 0.100 4.741 4.640 0.001 0.000 0.218 363 D C 0.090 176.528 176.300 0.230 0.000 1.004 363 D CA 0.808 55.017 54.000 0.348 0.000 0.880 363 D CB 0.192 41.135 40.800 0.237 0.000 0.911 363 D HN 0.313 nan 8.370 nan 0.000 0.528 364 A N 0.507 123.428 122.820 0.167 0.000 2.466 364 A HA -0.215 4.105 4.320 0.001 0.000 0.295 364 A C 1.802 179.388 177.584 0.003 0.000 1.465 364 A CA 0.764 52.866 52.037 0.108 0.000 0.744 364 A CB -2.106 16.993 19.000 0.164 0.000 1.098 364 A HN 0.373 nan 8.150 nan 0.000 0.402 365 V N -2.280 117.586 119.914 -0.081 0.000 2.720 365 V HA -0.256 3.864 4.120 0.001 0.000 0.256 365 V C 2.033 178.034 176.094 -0.155 0.000 1.082 365 V CA 2.572 64.682 62.300 -0.316 0.000 1.101 365 V CB -0.775 30.802 31.823 -0.411 0.000 0.693 365 V HN 0.890 nan 8.190 nan 0.000 0.479 366 H N 1.813 120.816 119.070 -0.112 0.000 2.422 366 H HA -0.100 4.456 4.556 0.001 0.000 0.298 366 H C 2.127 177.411 175.328 -0.074 0.000 1.098 366 H CA 2.281 58.289 56.048 -0.067 0.000 1.315 366 H CB -0.147 29.597 29.762 -0.029 0.000 1.382 366 H HN 0.701 nan 8.280 nan 0.000 0.523 367 E N -0.287 119.944 120.200 0.051 0.000 2.347 367 E HA -0.075 4.275 4.350 0.001 0.000 0.196 367 E C 0.301 176.894 176.600 -0.011 0.000 1.008 367 E CA 0.706 57.098 56.400 -0.013 0.000 0.852 367 E CB 0.213 29.894 29.700 -0.031 0.000 0.783 367 E HN 0.446 nan 8.360 nan 0.000 0.505 368 D N 1.148 121.517 120.400 -0.051 0.000 2.538 368 D HA -0.001 4.640 4.640 0.001 0.000 0.234 368 D C 1.362 177.687 176.300 0.042 0.000 1.191 368 D CA 0.044 54.033 54.000 -0.018 0.000 0.828 368 D CB -0.016 40.705 40.800 -0.133 0.000 0.981 368 D HN 0.292 nan 8.370 nan 0.000 0.490 369 R N 0.004 120.494 120.500 -0.017 0.000 2.120 369 R HA -0.108 4.232 4.340 0.001 0.000 0.234 369 R C 0.797 177.073 176.300 -0.040 0.000 1.123 369 R CA 0.992 57.067 56.100 -0.042 0.000 0.975 369 R CB -0.384 29.792 30.300 -0.207 0.000 0.866 369 R HN 0.199 nan 8.270 nan 0.000 0.446 370 H N 0.918 120.058 119.070 0.116 0.000 2.517 370 H HA 0.294 4.851 4.556 0.000 0.000 0.282 370 H C 0.713 176.037 175.328 -0.006 0.000 1.023 370 H CA 0.307 56.379 56.048 0.040 0.000 1.169 370 H CB 0.009 29.783 29.762 0.019 0.000 1.454 370 H HN 0.390 nan 8.280 nan 0.000 0.556 371 I N -3.995 116.657 120.570 0.137 0.000 3.239 371 I HA 0.421 4.592 4.170 0.001 0.000 0.314 371 I C -0.853 175.305 176.117 0.068 0.000 1.126 371 I CA -1.333 59.994 61.300 0.046 0.000 0.973 371 I CB 1.813 39.871 38.000 0.096 0.000 1.252 371 I HN -0.369 nan 8.210 nan 0.000 0.463 372 F N 2.299 122.313 119.950 0.107 0.000 2.389 372 F HA 0.572 5.099 4.527 0.000 0.000 0.337 372 F C -0.235 175.725 175.800 0.267 0.000 1.112 372 F CA 0.274 58.349 58.000 0.124 0.000 1.192 372 F CB 1.111 40.106 39.000 -0.008 0.000 1.185 372 F HN 0.531 nan 8.300 nan 0.000 0.552 373 Y N 0.865 121.432 120.300 0.445 0.000 2.604 373 Y HA 0.534 5.085 4.550 0.001 0.000 0.331 373 Y C -1.911 174.211 175.900 0.370 0.000 1.158 373 Y CA -2.111 56.194 58.100 0.341 0.000 1.056 373 Y CB 0.346 38.917 38.460 0.185 0.000 1.330 373 Y HN 0.450 nan 8.280 nan 0.000 0.457 374 L N 3.374 124.923 121.223 0.543 0.000 2.385 374 L HA 0.379 4.719 4.340 0.001 0.000 0.281 374 L C 0.898 177.997 176.870 0.381 0.000 1.106 374 L CA 1.154 56.125 54.840 0.219 0.000 0.856 374 L CB 0.555 42.749 42.059 0.226 0.000 1.186 374 L HN 0.893 nan 8.230 nan 0.000 0.453 375 S N 2.896 118.641 115.700 0.074 0.000 2.470 375 S HA 0.237 4.707 4.470 0.001 0.000 0.222 375 S C 0.646 174.995 174.600 -0.418 0.000 1.024 375 S CA 0.222 58.442 58.200 0.034 0.000 0.931 375 S CB -0.185 62.985 63.200 -0.050 0.000 0.791 375 S HN 0.745 nan 8.310 nan 0.000 0.513 376 N N -0.884 117.508 118.700 -0.514 0.000 3.501 376 N HA 0.386 5.126 4.740 0.001 0.000 0.235 376 N C -2.477 172.850 175.510 -0.306 0.000 1.442 376 N CA -0.612 51.941 53.050 -0.828 0.000 0.872 376 N CB 0.509 38.666 38.487 -0.550 0.000 1.414 376 N HN 0.168 nan 8.380 nan 0.000 0.485 377 I N 0.566 121.038 120.570 -0.164 0.000 2.468 377 I HA 0.529 4.699 4.170 0.001 0.000 0.284 377 I C -0.453 175.647 176.117 -0.028 0.000 1.038 377 I CA -0.564 60.733 61.300 -0.005 0.000 1.083 377 I CB 1.568 39.649 38.000 0.136 0.000 1.223 377 I HN 0.666 nan 8.210 nan 0.000 0.443 378 E N 5.036 125.212 120.200 -0.040 0.000 2.199 378 E HA 0.402 4.752 4.350 0.001 0.000 0.265 378 E C 0.055 176.645 176.600 -0.015 0.000 0.882 378 E CA -0.776 55.605 56.400 -0.032 0.000 0.759 378 E CB 1.150 30.822 29.700 -0.047 0.000 1.148 378 E HN 0.689 nan 8.360 nan 0.000 0.412 379 N N 3.140 121.836 118.700 -0.008 0.000 2.725 379 N HA -0.234 4.506 4.740 0.001 0.000 0.251 379 N C -0.213 175.299 175.510 0.002 0.000 1.031 379 N CA 1.040 54.088 53.050 -0.003 0.000 0.720 379 N CB -1.003 37.481 38.487 -0.005 0.000 0.930 379 N HN 0.830 nan 8.380 nan 0.000 0.543 380 N N -3.084 115.619 118.700 0.006 0.000 2.753 380 N HA -0.189 4.551 4.740 0.001 0.000 0.251 380 N C -0.685 174.833 175.510 0.014 0.000 1.097 380 N CA 1.139 54.196 53.050 0.011 0.000 0.786 380 N CB -1.078 37.414 38.487 0.009 0.000 1.137 380 N HN 0.273 nan 8.380 nan 0.000 0.566 381 V N 1.417 121.336 119.914 0.009 0.000 2.409 381 V HA 0.292 4.413 4.120 0.001 0.000 0.291 381 V C 0.753 176.843 176.094 -0.006 0.000 1.020 381 V CA -0.699 61.608 62.300 0.013 0.000 0.848 381 V CB 2.017 33.847 31.823 0.011 0.000 0.990 381 V HN 0.039 nan 8.190 nan 0.000 0.430 382 R N 1.998 122.499 120.500 0.003 0.000 2.389 382 R HA 0.375 4.715 4.340 0.001 0.000 0.295 382 R C -0.097 176.092 176.300 -0.186 0.000 1.075 382 R CA -0.175 55.866 56.100 -0.098 0.000 1.005 382 R CB 1.194 31.449 30.300 -0.076 0.000 0.987 382 R HN 0.675 nan 8.270 nan 0.000 0.452 383 E N 3.244 123.250 120.200 -0.323 0.000 2.195 383 E HA 0.310 4.660 4.350 0.001 0.000 0.271 383 E C -1.621 174.692 176.600 -0.479 0.000 0.923 383 E CA -0.623 55.625 56.400 -0.254 0.000 0.790 383 E CB 1.066 30.668 29.700 -0.164 0.000 1.155 383 E HN 0.439 nan 8.360 nan 0.000 0.402 384 Y N 1.691 121.991 120.300 0.001 0.000 2.446 384 Y HA 0.371 4.921 4.550 0.000 0.000 0.345 384 Y C 0.505 176.362 175.900 -0.072 0.000 0.984 384 Y CA -1.031 57.071 58.100 0.004 0.000 1.058 384 Y CB 1.662 40.161 38.460 0.065 0.000 1.220 384 Y HN 0.668 nan 8.280 nan 0.000 0.455 385 H N 4.532 123.466 119.070 -0.225 0.000 2.548 385 H HA 0.429 4.986 4.556 0.001 0.000 0.331 385 H C -0.747 174.432 175.328 -0.247 0.000 1.093 385 H CA -0.550 55.234 56.048 -0.439 0.000 1.367 385 H CB 0.746 29.768 29.762 -1.234 0.000 1.455 385 H HN 0.650 nan 8.280 nan 0.000 0.519 386 R N 4.357 124.408 120.500 -0.748 0.000 2.720 386 R HA 0.343 4.683 4.340 0.001 0.000 0.272 386 R C -2.577 173.182 176.300 -0.901 0.000 0.991 386 R CA -2.867 52.822 56.100 -0.685 0.000 1.010 386 R CB -0.063 30.033 30.300 -0.339 0.000 1.141 386 R HN 0.579 nan 8.270 nan 0.000 0.494 387 P HA -0.061 nan 4.420 nan 0.000 0.262 387 P C 0.558 177.699 177.300 -0.265 0.000 1.182 387 P CA 0.366 63.233 63.100 -0.388 0.000 0.761 387 P CB 0.355 31.823 31.700 -0.386 0.000 0.795 388 E N 2.331 122.459 120.200 -0.121 0.000 2.331 388 E HA -0.172 4.178 4.350 0.001 0.000 0.199 388 E C 1.495 178.071 176.600 -0.040 0.000 1.008 388 E CA 0.901 57.249 56.400 -0.086 0.000 0.843 388 E CB -0.928 28.751 29.700 -0.035 0.000 0.761 388 E HN 0.318 nan 8.360 nan 0.000 0.507 389 L N 0.939 122.163 121.223 0.000 0.000 2.713 389 L HA 0.139 4.479 4.340 0.001 0.000 0.245 389 L C 0.769 177.614 176.870 -0.042 0.000 1.169 389 L CA 0.836 55.678 54.840 0.002 0.000 0.962 389 L CB -1.289 40.782 42.059 0.020 0.000 1.161 389 L HN 0.102 nan 8.230 nan 0.000 0.427 390 E N 0.000 120.154 120.200 -0.077 0.000 2.725 390 E HA 0.000 4.350 4.350 0.001 0.000 0.291 390 E CA 0.000 56.353 56.400 -0.079 0.000 0.976 390 E CB 0.000 29.633 29.700 -0.112 0.000 0.812 390 E HN 0.000 nan 8.360 nan 0.000 0.440