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 1fbf_1_A DATA FIRST_RESID 7 DATA SEQUENCE DTNIVTLTRF VMEQGRKARG TGEMTQLLNS LCTAVKAIST AVRKAGIAHX DATA SEQUENCE XXXXXXXXXX XXXXXKLDVL SNDLVINVLK SSFATCVLVT EEDKNAIIVE DATA SEQUENCE PEKRGKYVVC FDPLDGSSNI DCLVSIGTIF GIYRKNSTDE PSEKDALQPG DATA SEQUENCE RNLVAAGYAL YGSATMLVLA MVNGVNCFML DPAIGEFILV DRNVKIKKKG DATA SEQUENCE SIYSINEGYA KEFDPAITEY IQRKKFPPDN SAPYGARYVG SMVADVHRTL DATA SEQUENCE VYGGIFMYPA NKKSPKGKLR LLYECNPMAY VMEKAGGLAT TGKEAVLDIV DATA SEQUENCE PTDIHQRAPI ILGSPEDVTE LLEIYQKHA 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.310 176.300 0.016 0.000 2.045 7 D CA 0.000 54.008 54.000 0.013 0.000 0.868 7 D CB 0.000 40.809 40.800 0.014 0.000 0.688 8 T N -5.111 109.452 114.554 0.016 0.000 2.821 8 T HA -0.243 nan 4.350 nan 0.000 0.267 8 T C 0.365 175.078 174.700 0.023 0.000 1.046 8 T CA 1.080 63.190 62.100 0.017 0.000 1.139 8 T CB 0.017 68.894 68.868 0.015 0.000 0.871 8 T HN -0.056 8.193 8.240 0.014 0.000 0.454 9 N N 1.646 120.362 118.700 0.027 0.000 2.626 9 N HA 0.186 nan 4.740 nan 0.000 0.249 9 N C -1.848 173.688 175.510 0.044 0.000 1.021 9 N CA -0.688 52.383 53.050 0.035 0.000 0.886 9 N CB 0.587 39.094 38.487 0.034 0.000 1.149 9 N HN -0.378 8.185 8.380 0.025 -0.168 0.517 10 I N 0.112 120.711 120.570 0.049 0.000 2.336 10 I HA 0.131 nan 4.170 nan 0.000 0.292 10 I C -0.394 175.776 176.117 0.087 0.000 0.991 10 I CA -0.880 60.455 61.300 0.060 0.000 1.227 10 I CB 1.202 39.232 38.000 0.050 0.000 1.366 10 I HN -0.124 8.115 8.210 0.047 0.000 0.466 11 V N 7.904 127.885 119.914 0.112 0.000 2.352 11 V HA 0.061 nan 4.120 nan 0.000 0.253 11 V C 0.150 176.373 176.094 0.214 0.000 1.083 11 V CA -0.317 62.084 62.300 0.169 0.000 0.993 11 V CB -1.641 30.299 31.823 0.196 0.000 1.111 11 V HN 0.573 8.820 8.190 0.096 0.000 0.490 12 T N 4.425 119.084 114.554 0.176 0.000 2.766 12 T HA 0.298 nan 4.350 nan 0.000 0.295 12 T C 0.830 175.620 174.700 0.150 0.000 1.024 12 T CA -0.606 61.591 62.100 0.162 0.000 1.018 12 T CB 1.470 70.396 68.868 0.096 0.000 1.002 12 T HN -0.357 7.967 8.240 0.140 0.000 0.532 13 L N 1.131 122.305 121.223 -0.081 0.000 2.012 13 L HA -0.369 nan 4.340 nan 0.000 0.210 13 L C 1.057 177.841 176.870 -0.144 0.000 1.073 13 L CA 4.330 58.845 54.840 -0.542 0.000 0.748 13 L CB -0.093 41.459 42.059 -0.846 0.000 0.891 13 L HN 0.367 8.598 8.230 0.002 0.000 0.431 14 T N -0.342 114.171 114.554 -0.068 0.000 2.746 14 T HA -0.429 nan 4.350 nan 0.000 0.267 14 T C 1.958 176.680 174.700 0.036 0.000 1.039 14 T CA 4.996 67.083 62.100 -0.022 0.000 1.142 14 T CB -0.847 68.011 68.868 -0.015 0.000 0.866 14 T HN 0.079 8.280 8.240 -0.065 0.000 0.444 15 R N 1.588 122.136 120.500 0.081 0.000 2.096 15 R HA -0.337 nan 4.340 nan 0.000 0.235 15 R C 1.719 178.092 176.300 0.120 0.000 1.127 15 R CA 3.346 59.502 56.100 0.092 0.000 0.968 15 R CB -0.190 30.179 30.300 0.116 0.000 0.861 15 R HN -0.530 7.792 8.270 0.086 0.000 0.440 16 F N 0.018 120.006 119.950 0.062 0.000 2.039 16 F HA -0.329 nan 4.527 nan 0.000 0.294 16 F C 1.760 177.592 175.800 0.053 0.000 1.130 16 F CA 4.010 62.071 58.000 0.103 0.000 1.189 16 F CB 0.271 39.420 39.000 0.249 0.000 0.983 16 F HN -0.290 8.140 8.300 0.344 0.076 0.471 17 V N -0.432 119.525 119.914 0.072 0.000 2.392 17 V HA -0.590 nan 4.120 nan 0.000 0.249 17 V C 1.857 177.902 176.094 -0.082 0.000 1.059 17 V CA 4.637 66.918 62.300 -0.031 0.000 1.051 17 V CB -0.840 30.982 31.823 -0.001 0.000 0.658 17 V HN 0.228 8.544 8.190 0.210 0.000 0.455 18 M N -0.060 119.507 119.600 -0.055 0.000 2.067 18 M HA -0.525 nan 4.480 nan 0.000 0.260 18 M C 1.513 177.772 176.300 -0.068 0.000 1.069 18 M CA 4.521 59.795 55.300 -0.044 0.000 1.117 18 M CB -0.013 32.575 32.600 -0.021 0.000 1.334 18 M HN 0.356 8.605 8.290 -0.029 0.023 0.407 19 E N -2.196 117.947 120.200 -0.095 0.000 2.204 19 E HA -0.380 nan 4.350 nan 0.000 0.195 19 E C 2.960 179.462 176.600 -0.164 0.000 0.990 19 E CA 2.794 59.126 56.400 -0.113 0.000 0.821 19 E CB -0.437 29.195 29.700 -0.114 0.000 0.750 19 E HN -0.514 7.795 8.360 -0.085 0.000 0.477 20 Q N -2.360 117.295 119.800 -0.241 0.000 2.302 20 Q HA -0.040 nan 4.340 nan 0.000 0.202 20 Q C 2.620 178.563 176.000 -0.095 0.000 0.936 20 Q CA 1.369 57.050 55.803 -0.203 0.000 0.886 20 Q CB -0.075 28.489 28.738 -0.289 0.000 0.986 20 Q HN -0.432 7.552 8.270 -0.293 0.110 0.487 21 G N -0.823 107.935 108.800 -0.070 0.000 2.422 21 G HA2 -0.291 nan 3.960 nan 0.000 0.218 21 G HA3 -0.291 nan 3.960 nan 0.000 0.218 21 G C 1.687 176.578 174.900 -0.015 0.000 1.140 21 G CA 1.137 46.224 45.100 -0.022 0.000 0.775 21 G HN 0.221 8.381 8.290 -0.089 0.077 0.545 22 R N 1.260 121.743 120.500 -0.028 0.000 2.091 22 R HA -0.329 nan 4.340 nan 0.000 0.238 22 R C 2.485 178.776 176.300 -0.015 0.000 1.136 22 R CA 3.400 59.488 56.100 -0.019 0.000 0.959 22 R CB -0.148 30.137 30.300 -0.025 0.000 0.856 22 R HN -0.061 8.182 8.270 -0.043 0.000 0.437 23 K N -2.802 117.584 120.400 -0.024 0.000 2.281 23 K HA -0.243 nan 4.320 nan 0.000 0.203 23 K C 0.485 177.083 176.600 -0.003 0.000 1.046 23 K CA 2.019 58.296 56.287 -0.016 0.000 0.938 23 K CB -0.336 32.148 32.500 -0.026 0.000 0.737 23 K HN -0.405 7.813 8.250 -0.038 0.009 0.458 24 A N -4.038 118.784 122.820 0.004 0.000 2.308 24 A HA 0.110 nan 4.320 nan 0.000 0.217 24 A C -0.148 177.445 177.584 0.015 0.000 1.216 24 A CA -0.591 51.456 52.037 0.016 0.000 0.864 24 A CB 0.492 19.510 19.000 0.031 0.000 0.902 24 A HN -0.579 7.407 8.150 -0.000 0.163 0.499 25 R N -2.101 118.404 120.500 0.009 0.000 3.146 25 R HA -0.352 nan 4.340 nan 0.000 0.250 25 R C 0.047 176.354 176.300 0.011 0.000 0.912 25 R CA 0.350 56.454 56.100 0.007 0.000 0.633 25 R CB -3.068 27.235 30.300 0.005 0.000 1.180 25 R HN -0.228 7.858 8.270 0.004 0.187 0.464 26 G N -1.649 107.161 108.800 0.016 0.000 2.557 26 G HA2 0.180 nan 3.960 nan 0.000 0.302 26 G HA3 0.180 nan 3.960 nan 0.000 0.302 26 G C 0.271 175.183 174.900 0.020 0.000 1.311 26 G CA -0.573 44.542 45.100 0.025 0.000 1.030 26 G HN -0.576 7.722 8.290 0.013 0.000 0.509 27 T N -4.266 110.305 114.554 0.028 0.000 3.060 27 T HA 0.106 nan 4.350 nan 0.000 0.249 27 T C 1.497 176.218 174.700 0.035 0.000 1.079 27 T CA -0.088 62.026 62.100 0.023 0.000 1.013 27 T CB -0.253 68.624 68.868 0.016 0.000 0.975 27 T HN 0.283 8.545 8.240 0.037 0.000 0.518 28 G N 1.932 110.762 108.800 0.049 0.000 2.217 28 G HA2 -0.365 nan 3.960 nan 0.000 0.246 28 G HA3 -0.365 nan 3.960 nan 0.000 0.246 28 G C 0.822 175.771 174.900 0.081 0.000 0.990 28 G CA 0.175 45.305 45.100 0.050 0.000 0.627 28 G HN -0.024 8.297 8.290 0.052 0.000 0.522 29 E N 1.250 121.528 120.200 0.130 0.000 2.118 29 E HA -0.449 nan 4.350 nan 0.000 0.195 29 E C 1.205 177.920 176.600 0.190 0.000 0.992 29 E CA 2.476 58.994 56.400 0.197 0.000 0.804 29 E CB -0.187 29.675 29.700 0.269 0.000 0.741 29 E HN -0.408 7.950 8.360 0.116 0.071 0.458 30 M N -1.346 118.355 119.600 0.169 0.000 2.086 30 M HA -0.268 nan 4.480 nan 0.000 0.261 30 M C 1.416 177.680 176.300 -0.059 0.000 1.067 30 M CA 3.452 58.720 55.300 -0.053 0.000 1.116 30 M CB -0.887 31.684 32.600 -0.048 0.000 1.348 30 M HN 0.164 8.599 8.290 0.243 0.000 0.407 31 T N 1.349 115.893 114.554 -0.016 0.000 2.720 31 T HA -0.387 nan 4.350 nan 0.000 0.268 31 T C 2.668 177.345 174.700 -0.038 0.000 1.037 31 T CA 4.491 66.571 62.100 -0.032 0.000 1.144 31 T CB -0.960 67.901 68.868 -0.011 0.000 0.864 31 T HN 0.007 8.257 8.240 0.016 0.000 0.444 32 Q N 1.581 121.379 119.800 -0.004 0.000 2.119 32 Q HA -0.288 nan 4.340 nan 0.000 0.201 32 Q C 2.167 178.143 176.000 -0.041 0.000 0.972 32 Q CA 3.197 59.001 55.803 0.002 0.000 0.847 32 Q CB -0.286 28.487 28.738 0.058 0.000 0.903 32 Q HN -0.328 7.863 8.270 0.024 0.093 0.433 33 L N 0.677 121.867 121.223 -0.055 0.000 1.988 33 L HA -0.340 nan 4.340 nan 0.000 0.207 33 L C 1.673 178.435 176.870 -0.181 0.000 1.071 33 L CA 3.509 58.283 54.840 -0.109 0.000 0.744 33 L CB 0.051 42.031 42.059 -0.132 0.000 0.893 33 L HN -0.038 8.162 8.230 -0.028 0.013 0.433 34 L N -2.672 118.433 121.223 -0.195 0.000 2.083 34 L HA -0.553 nan 4.340 nan 0.000 0.209 34 L C 2.047 178.767 176.870 -0.250 0.000 1.083 34 L CA 3.373 58.056 54.840 -0.262 0.000 0.752 34 L CB -0.673 41.252 42.059 -0.224 0.000 0.899 34 L HN 0.234 8.367 8.230 -0.163 0.000 0.433 35 N N -0.989 117.609 118.700 -0.169 0.000 2.104 35 N HA -0.383 nan 4.740 nan 0.000 0.190 35 N C 2.270 177.703 175.510 -0.129 0.000 1.024 35 N CA 3.591 56.563 53.050 -0.131 0.000 0.853 35 N CB 0.007 38.448 38.487 -0.076 0.000 1.008 35 N HN 0.063 8.361 8.380 -0.137 0.000 0.424 36 S N 0.065 115.684 115.700 -0.136 0.000 2.436 36 S HA -0.180 nan 4.470 nan 0.000 0.228 36 S C 1.570 176.061 174.600 -0.181 0.000 1.014 36 S CA 3.412 61.531 58.200 -0.134 0.000 0.950 36 S CB 0.124 63.248 63.200 -0.127 0.000 0.784 36 S HN -0.370 7.769 8.310 -0.135 0.090 0.504 37 L N 2.651 123.722 121.223 -0.253 0.000 2.027 37 L HA -0.279 nan 4.340 nan 0.000 0.206 37 L C 1.152 177.854 176.870 -0.279 0.000 1.074 37 L CA 3.247 57.885 54.840 -0.338 0.000 0.745 37 L CB -0.274 41.482 42.059 -0.506 0.000 0.898 37 L HN -0.265 7.690 8.230 -0.257 0.121 0.433 38 C N -1.765 117.369 119.300 -0.276 0.000 2.391 38 C HA -0.513 nan 4.460 nan 0.000 0.276 38 C C 1.938 176.925 174.990 -0.004 0.000 1.217 38 C CA 4.809 63.717 59.018 -0.182 0.000 1.766 38 C CB -2.253 25.378 27.740 -0.181 0.000 2.046 38 C HN 0.196 8.238 8.230 -0.314 0.000 0.475 39 T N 0.374 114.906 114.554 -0.037 0.000 2.833 39 T HA -0.307 nan 4.350 nan 0.000 0.269 39 T C 1.589 176.274 174.700 -0.025 0.000 1.054 39 T CA 5.076 67.167 62.100 -0.015 0.000 1.135 39 T CB -0.482 68.361 68.868 -0.043 0.000 0.869 39 T HN -0.341 7.852 8.240 -0.079 0.000 0.466 40 A N 1.109 123.888 122.820 -0.068 0.000 1.872 40 A HA -0.141 nan 4.320 nan 0.000 0.214 40 A C 1.641 179.226 177.584 0.001 0.000 1.187 40 A CA 3.093 55.089 52.037 -0.068 0.000 0.614 40 A CB -0.851 18.066 19.000 -0.137 0.000 0.826 40 A HN -0.221 7.745 8.150 -0.109 0.118 0.442 41 V N -0.161 119.780 119.914 0.044 0.000 2.220 41 V HA -0.579 nan 4.120 nan 0.000 0.246 41 V C 2.075 178.316 176.094 0.246 0.000 1.049 41 V CA 4.934 67.359 62.300 0.209 0.000 1.003 41 V CB -0.877 31.050 31.823 0.173 0.000 0.634 41 V HN 0.054 8.152 8.190 -0.026 0.076 0.444 42 K N -1.638 118.900 120.400 0.231 0.000 2.127 42 K HA -0.463 nan 4.320 nan 0.000 0.208 42 K C 2.067 178.691 176.600 0.038 0.000 1.047 42 K CA 3.748 60.109 56.287 0.124 0.000 0.927 42 K CB -0.412 32.132 32.500 0.074 0.000 0.716 42 K HN 0.199 8.609 8.250 0.267 0.000 0.450 43 A N -1.191 121.637 122.820 0.013 0.000 1.929 43 A HA -0.127 nan 4.320 nan 0.000 0.216 43 A C 2.262 179.801 177.584 -0.075 0.000 1.176 43 A CA 2.803 54.821 52.037 -0.031 0.000 0.628 43 A CB -0.682 18.297 19.000 -0.035 0.000 0.816 43 A HN -0.549 7.510 8.150 0.027 0.107 0.444 44 I N -1.346 119.162 120.570 -0.103 0.000 2.439 44 I HA -0.463 nan 4.170 nan 0.000 0.251 44 I C 1.761 177.634 176.117 -0.406 0.000 1.139 44 I CA 3.849 64.999 61.300 -0.249 0.000 1.438 44 I CB -0.187 37.647 38.000 -0.276 0.000 1.085 44 I HN 0.226 8.313 8.210 -0.038 0.100 0.427 45 S N 0.570 116.087 115.700 -0.304 0.000 2.348 45 S HA -0.377 nan 4.470 nan 0.000 0.221 45 S C 2.249 176.780 174.600 -0.116 0.000 1.033 45 S CA 4.642 62.728 58.200 -0.190 0.000 1.010 45 S CB -0.096 63.172 63.200 0.114 0.000 0.891 45 S HN 0.106 8.340 8.310 -0.111 0.009 0.442 46 T N 3.310 117.819 114.554 -0.074 0.000 2.759 46 T HA -0.336 nan 4.350 nan 0.000 0.269 46 T C 1.653 176.308 174.700 -0.074 0.000 1.042 46 T CA 4.453 66.517 62.100 -0.059 0.000 1.140 46 T CB -0.448 68.392 68.868 -0.045 0.000 0.864 46 T HN -0.222 7.986 8.240 -0.054 0.000 0.455 47 A N 0.191 122.950 122.820 -0.101 0.000 1.930 47 A HA -0.152 nan 4.320 nan 0.000 0.217 47 A C 2.455 179.979 177.584 -0.099 0.000 1.175 47 A CA 2.890 54.871 52.037 -0.094 0.000 0.627 47 A CB -0.766 18.171 19.000 -0.105 0.000 0.815 47 A HN -0.310 7.685 8.150 -0.118 0.084 0.443 48 V N -0.320 119.508 119.914 -0.143 0.000 2.488 48 V HA -0.324 nan 4.120 nan 0.000 0.246 48 V C 2.439 178.498 176.094 -0.059 0.000 1.046 48 V CA 3.603 65.837 62.300 -0.111 0.000 1.053 48 V CB -0.751 30.969 31.823 -0.172 0.000 0.679 48 V HN -0.007 7.971 8.190 -0.202 0.091 0.458 49 R N -0.601 119.869 120.500 -0.049 0.000 2.377 49 R HA -0.222 nan 4.340 nan 0.000 0.207 49 R C 0.580 176.866 176.300 -0.024 0.000 1.075 49 R CA 2.260 58.346 56.100 -0.024 0.000 1.035 49 R CB -0.375 29.914 30.300 -0.018 0.000 0.857 49 R HN 0.349 8.579 8.270 -0.066 0.000 0.475 50 K N -4.684 115.698 120.400 -0.031 0.000 2.761 50 K HA 0.196 nan 4.320 nan 0.000 0.196 50 K C -0.709 175.876 176.600 -0.025 0.000 1.134 50 K CA -0.780 55.492 56.287 -0.025 0.000 1.082 50 K CB 0.298 32.784 32.500 -0.024 0.000 0.768 50 K HN -0.650 7.409 8.250 -0.042 0.165 0.475 51 A N 1.539 124.342 122.820 -0.028 0.000 2.958 51 A HA 0.034 nan 4.320 nan 0.000 0.247 51 A C -0.191 177.384 177.584 -0.016 0.000 1.679 51 A CA 0.910 52.931 52.037 -0.026 0.000 1.345 51 A CB -2.294 16.687 19.000 -0.032 0.000 1.013 51 A HN 0.308 8.331 8.150 -0.031 0.108 0.641 52 G N -1.552 107.239 108.800 -0.014 0.000 3.079 52 G HA2 0.073 nan 3.960 nan 0.000 0.157 52 G HA3 0.073 nan 3.960 nan 0.000 0.157 52 G C -0.719 174.175 174.900 -0.009 0.000 1.447 52 G CA 0.447 45.541 45.100 -0.009 0.000 0.753 52 G HN 0.133 8.333 8.290 -0.016 0.081 0.989 53 I N 3.605 124.169 120.570 -0.011 0.000 2.281 53 I HA 0.009 nan 4.170 nan 0.000 0.293 53 I C -1.035 175.076 176.117 -0.011 0.000 1.085 53 I CA 0.618 61.912 61.300 -0.010 0.000 1.257 53 I CB -0.854 37.139 38.000 -0.011 0.000 1.430 53 I HN -0.384 7.818 8.210 -0.013 0.000 0.489 54 A N 6.031 128.845 122.820 -0.009 0.000 2.512 54 A HA 0.314 nan 4.320 nan 0.000 0.290 54 A C -1.215 176.365 177.584 -0.007 0.000 1.041 54 A CA 0.261 52.292 52.037 -0.009 0.000 0.911 54 A CB 0.615 19.609 19.000 -0.010 0.000 1.407 54 A HN 0.606 8.751 8.150 -0.008 0.000 0.398 73 L N 2.168 123.386 121.223 -0.009 0.000 2.137 73 L HA -0.264 nan 4.340 nan 0.000 0.213 73 L C 0.175 177.040 176.870 -0.010 0.000 1.085 73 L CA 2.271 57.101 54.840 -0.017 0.000 0.760 73 L CB -0.732 41.313 42.059 -0.023 0.000 0.893 73 L HN 0.017 8.241 8.230 -0.009 0.000 0.434 74 D N -1.842 118.559 120.400 0.002 0.000 2.154 74 D HA -0.390 nan 4.640 nan 0.000 0.190 74 D C 2.652 178.961 176.300 0.015 0.000 1.003 74 D CA 4.164 58.172 54.000 0.013 0.000 0.849 74 D CB -0.712 40.095 40.800 0.011 0.000 0.942 74 D HN 0.216 8.594 8.370 0.002 -0.007 0.446 75 V N -0.392 119.526 119.914 0.007 0.000 2.307 75 V HA -0.312 nan 4.120 nan 0.000 0.245 75 V C 1.753 177.850 176.094 0.004 0.000 1.045 75 V CA 3.661 65.965 62.300 0.007 0.000 1.024 75 V CB -0.636 31.188 31.823 0.002 0.000 0.651 75 V HN -0.151 7.900 8.190 0.002 0.140 0.449 76 L N -0.807 120.412 121.223 -0.006 0.000 1.989 76 L HA -0.504 nan 4.340 nan 0.000 0.211 76 L C 1.624 178.485 176.870 -0.015 0.000 1.071 76 L CA 3.937 58.768 54.840 -0.015 0.000 0.749 76 L CB -0.153 41.891 42.059 -0.026 0.000 0.890 76 L HN -0.733 7.492 8.230 -0.008 0.000 0.431 77 S N -1.047 114.645 115.700 -0.013 0.000 2.368 77 S HA -0.513 nan 4.470 nan 0.000 0.226 77 S C 2.459 177.068 174.600 0.016 0.000 1.044 77 S CA 4.056 62.251 58.200 -0.008 0.000 1.062 77 S CB -0.820 62.384 63.200 0.007 0.000 0.931 77 S HN -0.086 8.215 8.310 -0.015 0.000 0.440 78 N N 1.206 119.937 118.700 0.052 0.000 2.058 78 N HA -0.263 nan 4.740 nan 0.000 0.191 78 N C 1.810 177.360 175.510 0.068 0.000 1.037 78 N CA 3.038 56.154 53.050 0.109 0.000 0.848 78 N CB -0.142 38.403 38.487 0.097 0.000 1.021 78 N HN -0.212 8.193 8.380 0.041 0.000 0.422 79 D N 0.141 120.558 120.400 0.029 0.000 2.178 79 D HA -0.257 nan 4.640 nan 0.000 0.201 79 D C 2.644 178.931 176.300 -0.021 0.000 0.980 79 D CA 3.207 57.212 54.000 0.009 0.000 0.842 79 D CB -0.385 40.415 40.800 0.000 0.000 0.948 79 D HN -0.147 8.236 8.370 0.022 0.000 0.472 80 L N 0.040 121.241 121.223 -0.037 0.000 2.056 80 L HA -0.240 nan 4.340 nan 0.000 0.207 80 L C 1.699 178.501 176.870 -0.113 0.000 1.078 80 L CA 3.243 58.044 54.840 -0.066 0.000 0.749 80 L CB -0.232 41.791 42.059 -0.061 0.000 0.901 80 L HN 0.215 8.331 8.230 -0.025 0.099 0.433 81 V N 0.052 119.872 119.914 -0.156 0.000 2.379 81 V HA -0.432 nan 4.120 nan 0.000 0.245 81 V C 2.138 178.045 176.094 -0.311 0.000 1.044 81 V CA 4.725 66.829 62.300 -0.327 0.000 1.036 81 V CB -0.594 30.874 31.823 -0.592 0.000 0.664 81 V HN -0.380 7.665 8.190 -0.105 0.081 0.453 82 I N -0.518 119.969 120.570 -0.138 0.000 2.208 82 I HA -0.680 nan 4.170 nan 0.000 0.245 82 I C 1.569 177.644 176.117 -0.070 0.000 1.097 82 I CA 4.673 65.957 61.300 -0.027 0.000 1.363 82 I CB -0.557 37.491 38.000 0.080 0.000 1.051 82 I HN 0.387 8.560 8.210 -0.062 0.000 0.413 83 N N 0.089 118.742 118.700 -0.079 0.000 2.106 83 N HA -0.245 nan 4.740 nan 0.000 0.188 83 N C 2.385 177.825 175.510 -0.116 0.000 1.029 83 N CA 4.044 57.043 53.050 -0.085 0.000 0.848 83 N CB 0.491 38.936 38.487 -0.071 0.000 1.007 83 N HN -0.488 7.840 8.380 -0.072 0.009 0.423 84 V N -3.423 116.410 119.914 -0.136 0.000 2.515 84 V HA -0.121 nan 4.120 nan 0.000 0.250 84 V C 1.104 177.099 176.094 -0.165 0.000 1.058 84 V CA 2.491 64.704 62.300 -0.146 0.000 1.064 84 V CB -0.837 30.894 31.823 -0.152 0.000 0.675 84 V HN -0.224 7.881 8.190 -0.141 0.000 0.461 85 L N -2.083 119.034 121.223 -0.177 0.000 2.072 85 L HA -0.134 nan 4.340 nan 0.000 0.205 85 L C 2.541 179.332 176.870 -0.132 0.000 1.079 85 L CA 2.373 57.121 54.840 -0.153 0.000 0.752 85 L CB -0.082 41.885 42.059 -0.154 0.000 0.906 85 L HN -0.492 7.615 8.230 -0.193 0.008 0.436 86 K N 0.105 120.430 120.400 -0.124 0.000 2.020 86 K HA -0.406 nan 4.320 nan 0.000 0.212 86 K C 2.405 178.830 176.600 -0.293 0.000 1.050 86 K CA 3.748 59.946 56.287 -0.148 0.000 0.929 86 K CB -0.263 32.171 32.500 -0.110 0.000 0.714 86 K HN 0.274 8.460 8.250 -0.107 0.000 0.443 87 S N -2.835 112.680 115.700 -0.307 0.000 2.584 87 S HA -0.164 nan 4.470 nan 0.000 0.240 87 S C 0.650 174.931 174.600 -0.532 0.000 0.975 87 S CA 1.811 59.734 58.200 -0.461 0.000 0.949 87 S CB -0.413 62.635 63.200 -0.254 0.000 0.761 87 S HN -0.441 7.738 8.310 -0.218 0.000 0.536 88 S N 0.684 116.171 115.700 -0.356 0.000 2.524 88 S HA -0.051 nan 4.470 nan 0.000 0.216 88 S C 0.562 175.140 174.600 -0.035 0.000 0.987 88 S CA 0.632 58.735 58.200 -0.162 0.000 0.909 88 S CB 0.930 64.079 63.200 -0.084 0.000 0.781 88 S HN -0.461 7.486 8.310 -0.292 0.188 0.521 89 F N -0.746 119.211 119.950 0.011 0.000 3.091 89 F HA -0.354 nan 4.527 nan 0.000 0.288 89 F C -1.142 174.682 175.800 0.039 0.000 0.907 89 F CA 1.090 59.101 58.000 0.019 0.000 1.028 89 F CB -2.671 36.335 39.000 0.011 0.000 1.022 89 F HN -0.395 7.539 8.300 -0.531 0.047 0.665 90 A N -5.190 117.714 122.820 0.139 0.000 2.600 90 A HA 0.273 nan 4.320 nan 0.000 0.252 90 A C -1.511 176.190 177.584 0.195 0.000 1.200 90 A CA 0.054 52.204 52.037 0.188 0.000 0.981 90 A CB 2.500 21.618 19.000 0.197 0.000 1.207 90 A HN -0.597 7.553 8.150 0.051 0.031 0.577 91 T N -5.174 109.451 114.554 0.118 0.000 2.938 91 T HA 0.691 nan 4.350 nan 0.000 0.285 91 T C -0.210 174.545 174.700 0.092 0.000 1.028 91 T CA -2.210 59.966 62.100 0.126 0.000 1.005 91 T CB 2.867 71.790 68.868 0.091 0.000 1.157 91 T HN -0.396 7.886 8.240 0.070 0.000 0.550 92 C N -4.228 115.127 119.300 0.091 0.000 4.498 92 C HA 0.529 nan 4.460 nan 0.000 0.505 92 C C -1.120 173.907 174.990 0.061 0.000 1.553 92 C CA 0.252 59.308 59.018 0.063 0.000 2.306 92 C CB 1.711 29.480 27.740 0.048 0.000 3.422 92 C HN 0.266 8.565 8.230 0.116 0.000 0.612 93 V N 1.324 121.286 119.914 0.080 0.000 2.789 93 V HA 0.733 nan 4.120 nan 0.000 0.311 93 V C -2.532 173.626 176.094 0.106 0.000 1.073 93 V CA -0.358 61.985 62.300 0.072 0.000 0.921 93 V CB 3.209 35.065 31.823 0.055 0.000 1.009 93 V HN -0.776 7.476 8.190 0.103 0.000 0.426 94 L N 4.301 125.583 121.223 0.099 0.000 2.439 94 L HA 0.733 nan 4.340 nan 0.000 0.270 94 L C -1.553 175.328 176.870 0.017 0.000 0.972 94 L CA -0.804 54.124 54.840 0.147 0.000 0.836 94 L CB 2.906 45.110 42.059 0.241 0.000 1.255 94 L HN 0.583 8.756 8.230 0.068 0.098 0.404 95 V N 5.829 125.693 119.914 -0.083 0.000 2.384 95 V HA 0.436 nan 4.120 nan 0.000 0.287 95 V C -1.259 174.488 176.094 -0.579 0.000 1.020 95 V CA -0.639 61.551 62.300 -0.183 0.000 0.850 95 V CB 2.236 34.050 31.823 -0.015 0.000 0.987 95 V HN 0.501 8.673 8.190 -0.030 0.000 0.436 96 T N 7.552 121.735 114.554 -0.619 0.000 2.912 96 T HA 0.429 nan 4.350 nan 0.000 0.288 96 T C 0.266 174.528 174.700 -0.730 0.000 1.030 96 T CA -0.998 60.560 62.100 -0.903 0.000 1.020 96 T CB 2.200 70.735 68.868 -0.555 0.000 1.056 96 T HN 0.228 8.266 8.240 -0.337 0.000 0.480 97 E N 4.744 124.395 120.200 -0.916 0.000 2.085 97 E HA -0.396 nan 4.350 nan 0.000 0.194 97 E C 0.079 176.485 176.600 -0.323 0.000 0.994 97 E CA 3.284 59.280 56.400 -0.673 0.000 0.801 97 E CB 0.125 29.609 29.700 -0.360 0.000 0.743 97 E HN 0.190 7.995 8.360 -0.925 0.000 0.453 98 E N -5.643 114.416 120.200 -0.235 0.000 2.418 98 E HA -0.060 nan 4.350 nan 0.000 0.197 98 E C -0.516 176.028 176.600 -0.093 0.000 1.026 98 E CA 0.573 56.897 56.400 -0.127 0.000 0.862 98 E CB -0.173 29.488 29.700 -0.064 0.000 0.799 98 E HN 0.037 8.245 8.360 -0.255 0.000 0.518 99 D N 0.437 120.790 120.400 -0.078 0.000 2.391 99 D HA 0.237 nan 4.640 nan 0.000 0.245 99 D C -0.374 175.989 176.300 0.105 0.000 1.069 99 D CA -0.636 53.361 54.000 -0.004 0.000 0.831 99 D CB 2.203 42.995 40.800 -0.015 0.000 1.204 99 D HN -0.722 7.428 8.370 -0.110 0.153 0.503 100 K N 4.385 124.840 120.400 0.092 0.000 2.063 100 K HA -0.366 nan 4.320 nan 0.000 0.208 100 K C -0.392 176.311 176.600 0.172 0.000 1.048 100 K CA 2.438 58.822 56.287 0.161 0.000 0.928 100 K CB 0.448 32.992 32.500 0.073 0.000 0.713 100 K HN 0.449 8.724 8.250 0.041 0.000 0.442 101 N N -3.650 115.095 118.700 0.074 0.000 2.381 101 N HA 0.149 nan 4.740 nan 0.000 0.294 101 N C -1.668 173.838 175.510 -0.007 0.000 1.216 101 N CA -0.934 52.126 53.050 0.017 0.000 0.803 101 N CB 1.554 40.048 38.487 0.012 0.000 1.372 101 N HN -0.695 7.698 8.380 0.060 0.023 0.500 102 A N -0.128 122.673 122.820 -0.032 0.000 2.406 102 A HA 0.187 nan 4.320 nan 0.000 0.243 102 A C -0.281 177.301 177.584 -0.003 0.000 1.082 102 A CA 0.031 52.051 52.037 -0.028 0.000 0.786 102 A CB 0.882 19.866 19.000 -0.027 0.000 1.029 102 A HN 0.337 8.465 8.150 -0.037 0.000 0.495 103 I N 0.948 121.525 120.570 0.011 0.000 2.336 103 I HA 0.112 nan 4.170 nan 0.000 0.292 103 I C -1.370 174.765 176.117 0.031 0.000 0.991 103 I CA -0.465 60.850 61.300 0.026 0.000 1.227 103 I CB 1.787 39.814 38.000 0.046 0.000 1.366 103 I HN 0.414 8.521 8.210 0.010 0.109 0.466 104 I N 7.324 127.908 120.570 0.024 0.000 2.331 104 I HA 0.215 nan 4.170 nan 0.000 0.292 104 I C -0.497 175.636 176.117 0.026 0.000 0.998 104 I CA -2.238 59.077 61.300 0.025 0.000 1.267 104 I CB -0.342 37.668 38.000 0.017 0.000 1.386 104 I HN 0.080 8.302 8.210 0.019 0.000 0.476 105 V N 8.297 128.229 119.914 0.030 0.000 2.686 105 V HA -0.007 nan 4.120 nan 0.000 0.295 105 V C -0.159 175.950 176.094 0.025 0.000 1.055 105 V CA -0.391 61.924 62.300 0.025 0.000 1.050 105 V CB 0.585 32.424 31.823 0.026 0.000 0.984 105 V HN 0.518 8.620 8.190 0.035 0.109 0.482 106 E N 5.103 125.316 120.200 0.022 0.000 2.442 106 E HA -0.045 nan 4.350 nan 0.000 0.262 106 E C -0.906 175.720 176.600 0.043 0.000 1.004 106 E CA -0.404 56.013 56.400 0.028 0.000 0.928 106 E CB -0.656 29.059 29.700 0.025 0.000 0.937 106 E HN 0.233 8.601 8.360 0.013 0.000 0.446 107 P HA -0.246 nan 4.420 nan 0.000 0.218 107 P C 1.136 178.478 177.300 0.070 0.000 1.148 107 P CA 2.596 65.724 63.100 0.046 0.000 0.822 107 P CB -0.084 31.635 31.700 0.032 0.000 0.784 108 E N -2.145 118.103 120.200 0.079 0.000 2.204 108 E HA -0.185 nan 4.350 nan 0.000 0.194 108 E C 1.018 177.752 176.600 0.224 0.000 0.989 108 E CA 2.399 58.866 56.400 0.112 0.000 0.824 108 E CB -0.997 28.761 29.700 0.096 0.000 0.756 108 E HN 0.691 9.054 8.360 0.063 0.035 0.477 109 K N -2.813 117.713 120.400 0.210 0.000 2.413 109 K HA 0.211 nan 4.320 nan 0.000 0.204 109 K C -1.226 175.494 176.600 0.200 0.000 1.041 109 K CA -1.195 55.258 56.287 0.278 0.000 1.082 109 K CB 1.307 33.795 32.500 -0.020 0.000 0.871 109 K HN -0.274 7.895 8.250 0.126 0.156 0.535 110 R N -1.097 119.492 120.500 0.148 0.000 2.679 110 R HA -0.112 nan 4.340 nan 0.000 0.269 110 R C 0.154 176.526 176.300 0.120 0.000 1.076 110 R CA 1.055 57.216 56.100 0.102 0.000 1.160 110 R CB 0.807 31.146 30.300 0.065 0.000 1.054 110 R HN -0.827 7.410 8.270 0.138 0.116 0.507 111 G N -0.575 108.276 108.800 0.085 0.000 2.682 111 G HA2 0.350 nan 3.960 nan 0.000 0.303 111 G HA3 0.350 nan 3.960 nan 0.000 0.303 111 G C -1.682 173.218 174.900 -0.001 0.000 1.341 111 G CA -0.046 45.092 45.100 0.063 0.000 0.784 111 G HN -0.205 8.043 8.290 0.072 0.086 0.497 112 K N -3.214 117.111 120.400 -0.124 0.000 2.459 112 K HA 0.072 nan 4.320 nan 0.000 0.193 112 K C -0.559 175.879 176.600 -0.269 0.000 1.030 112 K CA 1.157 57.277 56.287 -0.277 0.000 1.026 112 K CB 0.774 32.984 32.500 -0.483 0.000 0.809 112 K HN 0.184 8.684 8.250 -0.132 -0.330 0.504 113 Y N -1.457 118.876 120.300 0.055 0.000 2.419 113 Y HA 0.399 nan 4.550 nan 0.000 0.328 113 Y C -1.487 174.464 175.900 0.085 0.000 1.162 113 Y CA -0.626 57.516 58.100 0.070 0.000 1.174 113 Y CB 2.354 40.849 38.460 0.060 0.000 1.228 113 Y HN -0.351 7.975 8.280 0.167 0.054 0.473 114 V N 0.930 121.040 119.914 0.327 0.000 2.448 114 V HA 0.537 nan 4.120 nan 0.000 0.295 114 V C -1.587 174.665 176.094 0.263 0.000 1.025 114 V CA -0.817 61.631 62.300 0.248 0.000 0.859 114 V CB 1.352 33.314 31.823 0.233 0.000 0.988 114 V HN 0.675 9.011 8.190 0.404 0.097 0.431 115 V N 6.680 126.738 119.914 0.240 0.000 2.487 115 V HA 0.678 nan 4.120 nan 0.000 0.298 115 V C -1.372 174.900 176.094 0.297 0.000 1.028 115 V CA -1.691 60.769 62.300 0.266 0.000 0.860 115 V CB 2.740 34.725 31.823 0.270 0.000 0.991 115 V HN 0.333 8.655 8.190 0.220 0.000 0.427 116 C N 6.809 126.270 119.300 0.269 0.000 2.303 116 C HA 1.023 nan 4.460 nan 0.000 0.326 116 C C -1.347 173.809 174.990 0.276 0.000 1.285 116 C CA -2.005 57.139 59.018 0.211 0.000 1.675 116 C CB -0.244 27.657 27.740 0.268 0.000 2.289 116 C HN 1.055 9.322 8.230 0.232 0.103 0.512 117 F N 0.789 120.827 119.950 0.147 0.000 2.631 117 F HA 0.697 nan 4.527 nan 0.000 0.308 117 F C -3.055 172.756 175.800 0.018 0.000 1.097 117 F CA -2.281 55.804 58.000 0.141 0.000 0.952 117 F CB 2.918 41.987 39.000 0.116 0.000 1.307 117 F HN 0.842 8.798 8.300 -0.574 0.000 0.450 118 D N 0.524 121.073 120.400 0.248 0.000 2.425 118 D HA 0.558 nan 4.640 nan 0.000 0.240 118 D C -1.218 175.249 176.300 0.279 0.000 1.080 118 D CA -4.001 50.070 54.000 0.120 0.000 0.836 118 D CB 2.747 43.654 40.800 0.179 0.000 1.125 118 D HN 0.264 8.846 8.370 0.354 0.000 0.525 119 P HA 0.047 nan 4.420 nan 0.000 0.227 119 P C -1.801 175.624 177.300 0.207 0.000 1.161 119 P CA 1.059 64.327 63.100 0.279 0.000 0.788 119 P CB 0.688 32.542 31.700 0.257 0.000 0.822 120 L N -2.545 118.778 121.223 0.167 0.000 2.727 120 L HA 0.147 nan 4.340 nan 0.000 0.255 120 L C -2.960 173.981 176.870 0.119 0.000 0.983 120 L CA 0.452 55.386 54.840 0.156 0.000 0.945 120 L CB 2.394 44.513 42.059 0.101 0.000 1.242 120 L HN -0.750 7.781 8.230 0.147 -0.213 0.449 121 D N 6.758 127.236 120.400 0.131 0.000 2.302 121 D HA 0.200 nan 4.640 nan 0.000 0.248 121 D C 0.421 176.764 176.300 0.071 0.000 1.094 121 D CA -0.097 53.958 54.000 0.092 0.000 0.897 121 D CB 1.489 42.335 40.800 0.077 0.000 1.200 121 D HN 0.502 8.969 8.370 0.162 0.000 0.429 122 G N 3.629 112.463 108.800 0.055 0.000 2.221 122 G HA2 -0.401 nan 3.960 nan 0.000 0.265 122 G HA3 -0.401 nan 3.960 nan 0.000 0.265 122 G C 0.884 175.812 174.900 0.048 0.000 1.041 122 G CA 0.961 46.089 45.100 0.046 0.000 0.807 122 G HN 0.421 8.745 8.290 0.057 0.000 0.502 123 S N 0.720 116.450 115.700 0.049 0.000 2.402 123 S HA -0.403 nan 4.470 nan 0.000 0.233 123 S C 1.625 176.245 174.600 0.033 0.000 1.030 123 S CA 3.655 61.879 58.200 0.041 0.000 1.003 123 S CB -0.400 62.820 63.200 0.034 0.000 0.813 123 S HN 0.126 8.466 8.310 0.051 0.000 0.477 124 S N 2.579 118.300 115.700 0.035 0.000 2.419 124 S HA -0.279 nan 4.470 nan 0.000 0.235 124 S C 1.483 176.101 174.600 0.031 0.000 1.019 124 S CA 2.992 61.212 58.200 0.033 0.000 0.982 124 S CB -0.587 62.638 63.200 0.041 0.000 0.789 124 S HN 0.137 8.471 8.310 0.039 0.000 0.490 125 N N 1.706 120.426 118.700 0.034 0.000 2.609 125 N HA -0.178 nan 4.740 nan 0.000 0.190 125 N C 1.000 176.526 175.510 0.026 0.000 1.157 125 N CA 2.218 55.286 53.050 0.030 0.000 0.918 125 N CB -0.204 38.300 38.487 0.028 0.000 0.978 125 N HN -0.355 8.005 8.380 0.037 0.042 0.448 126 I N -0.415 120.169 120.570 0.024 0.000 2.676 126 I HA -0.358 nan 4.170 nan 0.000 0.259 126 I C 1.582 177.706 176.117 0.013 0.000 1.194 126 I CA 3.114 64.425 61.300 0.018 0.000 1.473 126 I CB -0.399 37.608 38.000 0.011 0.000 1.096 126 I HN -0.414 7.745 8.210 0.024 0.066 0.443 127 D N 0.893 121.301 120.400 0.014 0.000 2.178 127 D HA -0.174 nan 4.640 nan 0.000 0.202 127 D C 0.831 177.138 176.300 0.012 0.000 0.974 127 D CA 3.044 57.051 54.000 0.011 0.000 0.841 127 D CB -0.083 40.724 40.800 0.013 0.000 0.953 127 D HN -0.189 8.168 8.370 0.016 0.023 0.478 128 C N -2.687 116.622 119.300 0.015 0.000 2.754 128 C HA 0.231 nan 4.460 nan 0.000 0.276 128 C C 0.170 175.168 174.990 0.014 0.000 1.264 128 C CA -1.533 57.494 59.018 0.015 0.000 1.700 128 C CB -0.156 27.595 27.740 0.018 0.000 1.885 128 C HN -0.561 7.647 8.230 0.017 0.033 0.607 129 L N -0.920 120.311 121.223 0.014 0.000 3.739 129 L HA -0.427 nan 4.340 nan 0.000 0.442 129 L C -0.320 176.561 176.870 0.017 0.000 1.241 129 L CA 0.328 55.177 54.840 0.016 0.000 0.819 129 L CB -2.349 39.717 42.059 0.012 0.000 1.679 129 L HN -0.639 7.422 8.230 0.014 0.177 0.889 130 V N -0.376 119.549 119.914 0.019 0.000 2.461 130 V HA 0.077 nan 4.120 nan 0.000 0.275 130 V C 0.337 176.445 176.094 0.023 0.000 1.047 130 V CA -0.623 61.686 62.300 0.015 0.000 0.955 130 V CB 0.186 32.016 31.823 0.012 0.000 0.988 130 V HN -0.613 7.589 8.190 0.021 0.000 0.471 131 S N 7.889 123.600 115.700 0.019 0.000 2.558 131 S HA 0.041 nan 4.470 nan 0.000 0.293 131 S C -0.875 173.742 174.600 0.028 0.000 1.292 131 S CA 1.380 59.598 58.200 0.030 0.000 1.063 131 S CB 0.278 63.482 63.200 0.006 0.000 0.831 131 S HN 0.313 8.629 8.310 0.010 0.000 0.499 132 I N -3.089 117.529 120.570 0.080 0.000 3.239 132 I HA 0.952 nan 4.170 nan 0.000 0.314 132 I C -1.628 174.573 176.117 0.139 0.000 1.126 132 I CA -2.508 58.854 61.300 0.104 0.000 0.973 132 I CB 4.127 42.215 38.000 0.147 0.000 1.252 132 I HN -0.265 8.022 8.210 0.128 0.000 0.463 133 G N -2.209 106.676 108.800 0.142 0.000 2.559 133 G HA2 0.425 nan 3.960 nan 0.000 0.291 133 G HA3 0.425 nan 3.960 nan 0.000 0.291 133 G C -2.812 172.189 174.900 0.167 0.000 1.424 133 G CA 0.016 45.127 45.100 0.017 0.000 0.786 133 G HN -0.531 7.842 8.290 0.138 0.000 0.485 134 T N 2.235 116.880 114.554 0.151 0.000 2.771 134 T HA 0.713 nan 4.350 nan 0.000 0.281 134 T C -0.711 174.161 174.700 0.286 0.000 0.982 134 T CA -0.137 62.120 62.100 0.261 0.000 0.978 134 T CB 0.695 69.734 68.868 0.286 0.000 0.930 134 T HN 0.231 8.449 8.240 -0.036 0.000 0.447 135 I N 6.389 127.134 120.570 0.292 0.000 2.377 135 I HA 0.875 nan 4.170 nan 0.000 0.293 135 I C -1.725 174.605 176.117 0.356 0.000 0.987 135 I CA -1.142 60.320 61.300 0.270 0.000 1.185 135 I CB 1.653 39.759 38.000 0.178 0.000 1.341 135 I HN 0.539 8.915 8.210 0.277 0.000 0.455 136 F N 3.353 123.380 119.950 0.128 0.000 2.591 136 F HA 0.895 nan 4.527 nan 0.000 0.309 136 F C -2.200 173.609 175.800 0.015 0.000 1.098 136 F CA -2.641 55.428 58.000 0.114 0.000 0.937 136 F CB 2.836 41.872 39.000 0.060 0.000 1.250 136 F HN 0.522 8.681 8.300 -0.234 0.000 0.447 137 G N 0.575 109.412 108.800 0.062 0.000 2.643 137 G HA2 0.713 nan 3.960 nan 0.000 0.305 137 G HA3 0.713 nan 3.960 nan 0.000 0.305 137 G C -2.865 171.972 174.900 -0.106 0.000 1.387 137 G CA -1.055 43.940 45.100 -0.174 0.000 0.982 137 G HN 0.977 9.397 8.290 0.216 0.000 0.501 138 I N 4.251 124.709 120.570 -0.186 0.000 2.378 138 I HA 0.716 nan 4.170 nan 0.000 0.291 138 I C -1.607 174.445 176.117 -0.108 0.000 0.992 138 I CA -0.978 60.277 61.300 -0.075 0.000 1.154 138 I CB 1.992 39.939 38.000 -0.089 0.000 1.315 138 I HN 0.456 8.486 8.210 -0.301 0.000 0.448 139 Y N 5.586 125.931 120.300 0.076 0.000 2.654 139 Y HA 0.430 nan 4.550 nan 0.000 0.327 139 Y C -1.421 174.612 175.900 0.221 0.000 1.122 139 Y CA -2.139 56.019 58.100 0.097 0.000 1.227 139 Y CB 3.526 42.026 38.460 0.066 0.000 1.370 139 Y HN 1.000 9.370 8.280 0.337 0.113 0.528 140 R N -0.686 120.029 120.500 0.358 0.000 2.562 140 R HA 0.526 nan 4.340 nan 0.000 0.298 140 R C -1.611 174.746 176.300 0.095 0.000 0.961 140 R CA -1.448 54.783 56.100 0.219 0.000 0.881 140 R CB 2.564 32.956 30.300 0.152 0.000 1.159 140 R HN 0.332 8.796 8.270 0.323 0.000 0.450 141 K N 5.512 125.927 120.400 0.024 0.000 2.312 141 K HA -0.054 nan 4.320 nan 0.000 0.287 141 K C -0.910 175.677 176.600 -0.021 0.000 1.062 141 K CA 0.324 56.611 56.287 -0.001 0.000 0.934 141 K CB 0.361 32.856 32.500 -0.007 0.000 1.027 141 K HN 0.569 8.806 8.250 -0.023 0.000 0.478 142 N N 5.335 124.023 118.700 -0.019 0.000 2.454 142 N HA 0.054 nan 4.740 nan 0.000 0.177 142 N C 0.350 175.848 175.510 -0.020 0.000 1.049 142 N CA 0.482 53.522 53.050 -0.018 0.000 0.887 142 N CB 0.489 38.970 38.487 -0.010 0.000 1.095 142 N HN 0.623 8.989 8.380 -0.023 0.000 0.446 143 S N -0.123 115.564 115.700 -0.022 0.000 2.600 143 S HA 0.127 nan 4.470 nan 0.000 0.265 143 S C 0.759 175.348 174.600 -0.018 0.000 1.325 143 S CA 0.050 58.238 58.200 -0.020 0.000 1.002 143 S CB 0.699 63.886 63.200 -0.022 0.000 0.921 143 S HN -0.247 8.048 8.310 -0.026 0.000 0.554 144 T N -4.011 110.534 114.554 -0.015 0.000 3.065 144 T HA 0.054 nan 4.350 nan 0.000 0.252 144 T C -0.164 174.529 174.700 -0.012 0.000 1.099 144 T CA 0.375 62.467 62.100 -0.014 0.000 1.063 144 T CB -0.072 68.789 68.868 -0.012 0.000 0.948 144 T HN 0.344 8.575 8.240 -0.014 0.000 0.506 145 D N 2.064 122.457 120.400 -0.011 0.000 2.398 145 D HA -0.020 nan 4.640 nan 0.000 0.264 145 D C -0.287 176.008 176.300 -0.008 0.000 1.263 145 D CA -1.789 52.206 54.000 -0.009 0.000 1.037 145 D CB 0.447 41.242 40.800 -0.010 0.000 1.101 145 D HN -0.630 7.732 8.370 -0.013 0.000 0.551 146 E N -1.988 118.208 120.200 -0.005 0.000 2.413 146 E HA 0.128 nan 4.350 nan 0.000 0.263 146 E C -1.390 175.208 176.600 -0.003 0.000 1.015 146 E CA -1.435 54.964 56.400 -0.002 0.000 0.916 146 E CB -0.244 29.455 29.700 -0.001 0.000 0.947 146 E HN 0.163 8.520 8.360 -0.006 0.000 0.440 147 P HA -0.151 nan 4.420 nan 0.000 0.264 147 P C -1.461 175.840 177.300 0.001 0.000 1.173 147 P CA 1.242 64.345 63.100 0.004 0.000 0.761 147 P CB 0.280 31.988 31.700 0.013 0.000 0.794 148 S N 3.261 118.959 115.700 -0.004 0.000 2.595 148 S HA 0.144 nan 4.470 nan 0.000 0.270 148 S C 0.373 174.962 174.600 -0.017 0.000 1.145 148 S CA -1.020 57.174 58.200 -0.010 0.000 0.825 148 S CB 1.761 64.953 63.200 -0.013 0.000 1.107 148 S HN 0.112 8.617 8.310 -0.004 -0.197 0.461 149 E N 3.580 123.767 120.200 -0.023 0.000 2.136 149 E HA -0.392 nan 4.350 nan 0.000 0.202 149 E C 1.390 177.962 176.600 -0.047 0.000 1.019 149 E CA 3.689 60.068 56.400 -0.036 0.000 0.819 149 E CB -0.322 29.353 29.700 -0.042 0.000 0.739 149 E HN 0.591 8.939 8.360 -0.020 0.000 0.458 150 K N -2.015 118.358 120.400 -0.045 0.000 2.211 150 K HA -0.262 nan 4.320 nan 0.000 0.204 150 K C 2.348 178.902 176.600 -0.077 0.000 1.047 150 K CA 2.627 58.880 56.287 -0.056 0.000 0.935 150 K CB -0.558 31.916 32.500 -0.044 0.000 0.728 150 K HN 0.068 8.284 8.250 -0.036 0.012 0.452 151 D N -0.520 119.840 120.400 -0.067 0.000 2.219 151 D HA -0.155 nan 4.640 nan 0.000 0.205 151 D C 0.522 176.731 176.300 -0.151 0.000 0.970 151 D CA 2.527 56.476 54.000 -0.085 0.000 0.851 151 D CB -0.414 40.361 40.800 -0.041 0.000 0.943 151 D HN -0.213 8.003 8.370 -0.047 0.126 0.488 152 A N -3.076 119.672 122.820 -0.120 0.000 2.132 152 A HA 0.078 nan 4.320 nan 0.000 0.213 152 A C 0.642 178.103 177.584 -0.204 0.000 1.154 152 A CA 0.892 52.847 52.037 -0.137 0.000 0.753 152 A CB 0.931 19.922 19.000 -0.016 0.000 0.826 152 A HN -0.277 7.673 8.150 -0.078 0.153 0.469 153 L N -0.590 120.533 121.223 -0.166 0.000 2.672 153 L HA -0.082 nan 4.340 nan 0.000 0.238 153 L C -0.714 176.042 176.870 -0.192 0.000 1.392 153 L CA -0.345 54.413 54.840 -0.137 0.000 1.238 153 L CB -2.140 39.866 42.059 -0.088 0.000 1.548 153 L HN -0.532 7.433 8.230 -0.142 0.179 0.423 154 Q N 0.610 120.194 119.800 -0.360 0.000 2.241 154 Q HA 0.311 nan 4.340 nan 0.000 0.262 154 Q C -2.331 173.608 176.000 -0.103 0.000 1.014 154 Q CA -3.636 51.963 55.803 -0.339 0.000 0.885 154 Q CB 1.050 29.394 28.738 -0.658 0.000 1.311 154 Q HN -0.517 7.412 8.270 -0.474 0.056 0.461 155 P HA -0.044 nan 4.420 nan 0.000 0.271 155 P C 0.078 177.547 177.300 0.282 0.000 1.216 155 P CA -0.138 63.032 63.100 0.117 0.000 0.776 155 P CB 0.697 32.446 31.700 0.082 0.000 0.881 156 G N 2.301 111.246 108.800 0.242 0.000 2.501 156 G HA2 -0.373 nan 3.960 nan 0.000 0.220 156 G HA3 -0.373 nan 3.960 nan 0.000 0.220 156 G C 1.337 176.367 174.900 0.217 0.000 1.114 156 G CA 1.810 47.037 45.100 0.213 0.000 0.757 156 G HN 0.442 8.835 8.290 0.171 0.000 0.559 157 R N 1.142 121.761 120.500 0.198 0.000 2.193 157 R HA -0.199 nan 4.340 nan 0.000 0.229 157 R C 1.151 177.587 176.300 0.228 0.000 1.110 157 R CA 1.364 57.577 56.100 0.189 0.000 0.988 157 R CB -0.179 30.193 30.300 0.120 0.000 0.871 157 R HN 0.044 8.380 8.270 0.164 0.033 0.458 158 N N -2.198 116.657 118.700 0.258 0.000 2.313 158 N HA -0.053 nan 4.740 nan 0.000 0.207 158 N C -0.373 175.304 175.510 0.278 0.000 1.141 158 N CA 0.269 53.476 53.050 0.263 0.000 0.830 158 N CB 0.616 39.249 38.487 0.244 0.000 1.008 158 N HN -0.052 8.333 8.380 0.302 0.176 0.481 159 L N -1.216 120.044 121.223 0.061 0.000 2.461 159 L HA -0.109 nan 4.340 nan 0.000 0.272 159 L C 0.715 177.447 176.870 -0.231 0.000 1.197 159 L CA 0.929 55.546 54.840 -0.372 0.000 0.836 159 L CB 0.680 42.217 42.059 -0.870 0.000 1.105 159 L HN -0.673 7.553 8.230 0.123 0.078 0.477 160 V N -0.792 119.007 119.914 -0.192 0.000 3.644 160 V HA 0.342 nan 4.120 nan 0.000 0.267 160 V C -1.836 174.184 176.094 -0.123 0.000 1.277 160 V CA -1.193 61.078 62.300 -0.047 0.000 1.096 160 V CB 1.793 33.671 31.823 0.092 0.000 0.828 160 V HN 0.371 8.434 8.190 -0.211 0.000 0.446 161 A N -2.974 119.649 122.820 -0.328 0.000 2.582 161 A HA 0.617 nan 4.320 nan 0.000 0.297 161 A C -3.266 174.069 177.584 -0.416 0.000 1.059 161 A CA 0.188 52.072 52.037 -0.254 0.000 0.705 161 A CB 2.674 21.610 19.000 -0.106 0.000 1.279 161 A HN -0.891 6.949 8.150 -0.447 0.042 0.404 162 A N 0.226 122.819 122.820 -0.378 0.000 2.586 162 A HA 0.995 nan 4.320 nan 0.000 0.290 162 A C -2.347 174.862 177.584 -0.625 0.000 1.086 162 A CA -0.721 50.989 52.037 -0.544 0.000 0.665 162 A CB 3.286 21.993 19.000 -0.489 0.000 1.279 162 A HN 0.637 8.667 8.150 -0.200 0.000 0.423 163 G N -3.057 105.116 108.800 -1.045 0.000 2.336 163 G HA2 0.614 nan 3.960 nan 0.000 0.286 163 G HA3 0.614 nan 3.960 nan 0.000 0.286 163 G C -3.329 171.109 174.900 -0.769 0.000 1.269 163 G CA 1.159 45.751 45.100 -0.847 0.000 0.873 163 G HN -0.052 7.523 8.290 -1.192 0.000 0.494 164 Y N -5.435 114.724 120.300 -0.236 0.000 2.624 164 Y HA 0.833 nan 4.550 nan 0.000 0.334 164 Y C -3.033 172.901 175.900 0.057 0.000 1.155 164 Y CA -2.355 55.733 58.100 -0.020 0.000 1.046 164 Y CB 2.241 40.660 38.460 -0.068 0.000 1.316 164 Y HN 0.190 8.034 8.280 -0.726 0.000 0.457 165 A N -0.923 122.002 122.820 0.174 0.000 2.330 165 A HA 0.864 nan 4.320 nan 0.000 0.327 165 A C -2.871 174.575 177.584 -0.229 0.000 1.155 165 A CA -2.126 49.880 52.037 -0.052 0.000 0.803 165 A CB 2.308 21.223 19.000 -0.141 0.000 1.208 165 A HN 0.756 9.039 8.150 0.222 0.000 0.477 166 L N 2.888 123.961 121.223 -0.250 0.000 2.325 166 L HA 0.659 nan 4.340 nan 0.000 0.281 166 L C -2.231 174.434 176.870 -0.341 0.000 1.004 166 L CA -1.522 53.154 54.840 -0.273 0.000 0.823 166 L CB 3.186 45.169 42.059 -0.126 0.000 1.236 166 L HN 0.712 8.734 8.230 -0.172 0.104 0.415 167 Y N 6.539 126.866 120.300 0.044 0.000 2.804 167 Y HA 0.389 nan 4.550 nan 0.000 0.330 167 Y C -0.651 175.255 175.900 0.010 0.000 1.092 167 Y CA -1.658 56.460 58.100 0.030 0.000 1.315 167 Y CB -1.368 37.111 38.460 0.032 0.000 1.188 167 Y HN 1.034 9.200 8.280 -0.190 0.000 0.512 168 G N 1.207 110.066 108.800 0.099 0.000 3.259 168 G HA2 0.338 nan 3.960 nan 0.000 0.178 168 G HA3 0.338 nan 3.960 nan 0.000 0.178 168 G C -0.548 174.380 174.900 0.046 0.000 1.129 168 G CA -0.549 44.584 45.100 0.055 0.000 0.816 168 G HN -0.031 8.308 8.290 0.081 0.000 0.634 169 S N 0.049 115.763 115.700 0.025 0.000 2.465 169 S HA -0.159 nan 4.470 nan 0.000 0.241 169 S C 0.372 174.982 174.600 0.016 0.000 1.000 169 S CA 1.971 60.182 58.200 0.018 0.000 0.964 169 S CB 0.408 63.614 63.200 0.010 0.000 0.763 169 S HN 0.319 8.640 8.310 0.018 0.000 0.512 170 A N 0.579 123.410 122.820 0.017 0.000 2.587 170 A HA 0.243 nan 4.320 nan 0.000 0.293 170 A C -2.012 175.586 177.584 0.023 0.000 1.087 170 A CA -0.271 51.772 52.037 0.011 0.000 0.692 170 A CB 2.563 21.564 19.000 0.001 0.000 1.291 170 A HN -0.706 7.392 8.150 0.017 0.062 0.407 171 T N 1.720 116.291 114.554 0.027 0.000 2.756 171 T HA 0.516 nan 4.350 nan 0.000 0.290 171 T C -1.803 172.937 174.700 0.066 0.000 0.985 171 T CA 0.134 62.270 62.100 0.060 0.000 0.955 171 T CB 0.306 69.246 68.868 0.120 0.000 0.930 171 T HN 0.534 8.777 8.240 0.005 0.000 0.451 172 M N 7.645 127.266 119.600 0.035 0.000 2.243 172 M HA 0.769 nan 4.480 nan 0.000 0.324 172 M C -2.633 173.708 176.300 0.068 0.000 1.031 172 M CA -1.640 53.689 55.300 0.049 0.000 0.949 172 M CB 3.351 35.890 32.600 -0.101 0.000 1.615 172 M HN 0.365 8.636 8.290 -0.031 0.000 0.430 173 L N 7.589 128.911 121.223 0.165 0.000 2.280 173 L HA 0.742 nan 4.340 nan 0.000 0.287 173 L C -2.446 174.424 176.870 -0.000 0.000 1.023 173 L CA -1.052 53.800 54.840 0.021 0.000 0.819 173 L CB 2.581 44.550 42.059 -0.150 0.000 1.212 173 L HN 0.896 9.212 8.230 0.311 0.101 0.420 174 V N 8.061 127.829 119.914 -0.243 0.000 2.398 174 V HA 0.659 nan 4.120 nan 0.000 0.286 174 V C -2.068 173.862 176.094 -0.273 0.000 1.026 174 V CA -1.082 61.040 62.300 -0.296 0.000 0.868 174 V CB 1.388 32.873 31.823 -0.563 0.000 0.982 174 V HN 0.924 8.871 8.190 -0.405 0.000 0.443 175 L N 8.600 129.783 121.223 -0.066 0.000 2.372 175 L HA 0.758 nan 4.340 nan 0.000 0.274 175 L C -2.653 174.238 176.870 0.036 0.000 0.988 175 L CA -0.918 53.933 54.840 0.019 0.000 0.833 175 L CB 4.338 46.511 42.059 0.190 0.000 1.236 175 L HN 1.006 9.217 8.230 -0.033 0.000 0.410 176 A N 7.003 129.838 122.820 0.025 0.000 2.271 176 A HA 0.888 nan 4.320 nan 0.000 0.317 176 A C -2.051 175.659 177.584 0.209 0.000 1.245 176 A CA -1.400 50.708 52.037 0.119 0.000 0.857 176 A CB 1.396 20.502 19.000 0.177 0.000 1.175 176 A HN 1.103 9.225 8.150 -0.046 0.000 0.512 177 M N 3.424 123.149 119.600 0.208 0.000 2.821 177 M HA 0.570 nan 4.480 nan 0.000 0.294 177 M C 0.983 177.411 176.300 0.213 0.000 1.195 177 M CA -1.288 54.140 55.300 0.213 0.000 0.784 177 M CB 3.557 36.253 32.600 0.160 0.000 1.755 177 M HN 0.516 8.911 8.290 0.174 0.000 0.477 178 V N 0.807 120.831 119.914 0.182 0.000 2.546 178 V HA -0.426 nan 4.120 nan 0.000 0.254 178 V C 0.078 176.223 176.094 0.084 0.000 1.076 178 V CA 3.295 65.675 62.300 0.134 0.000 1.087 178 V CB -0.066 31.823 31.823 0.110 0.000 0.674 178 V HN 0.762 9.052 8.190 0.167 0.000 0.470 179 N N -5.856 112.900 118.700 0.093 0.000 2.270 179 N HA 0.053 nan 4.740 nan 0.000 0.198 179 N C 0.218 175.776 175.510 0.080 0.000 1.117 179 N CA -0.684 52.413 53.050 0.079 0.000 0.845 179 N CB -0.457 38.083 38.487 0.088 0.000 0.980 179 N HN -0.138 8.259 8.380 0.118 0.054 0.486 180 G N -1.334 107.508 108.800 0.070 0.000 2.359 180 G HA2 -0.171 nan 3.960 nan 0.000 0.303 180 G HA3 -0.171 nan 3.960 nan 0.000 0.303 180 G C -3.229 171.700 174.900 0.049 0.000 1.293 180 G CA -0.424 44.703 45.100 0.046 0.000 0.964 180 G HN -0.466 7.871 8.290 0.079 0.000 0.531 181 V N 0.143 120.062 119.914 0.009 0.000 2.448 181 V HA 0.599 nan 4.120 nan 0.000 0.295 181 V C -1.301 174.757 176.094 -0.060 0.000 1.025 181 V CA -1.497 60.795 62.300 -0.012 0.000 0.859 181 V CB 1.802 33.610 31.823 -0.024 0.000 0.988 181 V HN 0.356 8.544 8.190 -0.003 0.000 0.431 182 N N 6.200 124.838 118.700 -0.103 0.000 2.262 182 N HA 0.672 nan 4.740 nan 0.000 0.295 182 N C -2.224 173.094 175.510 -0.320 0.000 1.161 182 N CA -0.943 51.937 53.050 -0.285 0.000 0.767 182 N CB 4.677 42.876 38.487 -0.481 0.000 1.499 182 N HN 0.664 8.905 8.380 -0.048 0.110 0.476 183 C N 0.577 119.616 119.300 -0.436 0.000 2.345 183 C HA 0.842 nan 4.460 nan 0.000 0.323 183 C C -1.567 173.149 174.990 -0.457 0.000 1.276 183 C CA -0.439 58.408 59.018 -0.284 0.000 1.543 183 C CB 0.875 28.552 27.740 -0.105 0.000 2.211 183 C HN 0.483 8.424 8.230 -0.482 0.000 0.493 184 F N 3.562 123.491 119.950 -0.034 0.000 2.508 184 F HA 0.767 nan 4.527 nan 0.000 0.325 184 F C -1.966 173.921 175.800 0.145 0.000 1.090 184 F CA -1.882 56.146 58.000 0.047 0.000 0.945 184 F CB 3.814 42.868 39.000 0.089 0.000 1.156 184 F HN 1.026 9.420 8.300 0.156 0.000 0.463 185 M N 1.704 121.473 119.600 0.281 0.000 2.383 185 M HA 0.692 nan 4.480 nan 0.000 0.325 185 M C -1.980 174.318 176.300 -0.003 0.000 1.092 185 M CA -1.596 53.786 55.300 0.138 0.000 0.961 185 M CB 3.832 36.461 32.600 0.048 0.000 1.672 185 M HN 0.867 9.207 8.290 0.263 0.108 0.438 186 L N 5.984 127.086 121.223 -0.202 0.000 2.361 186 L HA 0.187 nan 4.340 nan 0.000 0.278 186 L C -1.596 175.119 176.870 -0.258 0.000 1.113 186 L CA 0.066 54.591 54.840 -0.526 0.000 0.849 186 L CB 0.342 42.027 42.059 -0.623 0.000 1.155 186 L HN 0.641 8.816 8.230 -0.092 0.000 0.452 187 D N 8.681 128.946 120.400 -0.225 0.000 2.411 187 D HA 0.318 nan 4.640 nan 0.000 0.225 187 D C -0.957 175.267 176.300 -0.127 0.000 1.156 187 D CA -3.217 50.708 54.000 -0.124 0.000 0.874 187 D CB 1.532 42.286 40.800 -0.077 0.000 1.034 187 D HN 0.314 8.520 8.370 -0.273 0.000 0.502 188 P HA -0.132 nan 4.420 nan 0.000 0.220 188 P C -0.197 177.065 177.300 -0.063 0.000 1.148 188 P CA 1.513 64.561 63.100 -0.086 0.000 0.803 188 P CB 0.065 31.727 31.700 -0.063 0.000 0.782 189 A N -1.853 120.937 122.820 -0.051 0.000 1.933 189 A HA -0.167 nan 4.320 nan 0.000 0.218 189 A C 1.155 178.718 177.584 -0.036 0.000 1.175 189 A CA 2.081 54.096 52.037 -0.037 0.000 0.628 189 A CB 0.136 19.119 19.000 -0.028 0.000 0.814 189 A HN -0.003 8.178 8.150 -0.052 -0.062 0.444 190 I N -9.824 110.720 120.570 -0.044 0.000 4.154 190 I HA 0.305 nan 4.170 nan 0.000 0.334 190 I C 0.663 176.753 176.117 -0.045 0.000 1.371 190 I CA -0.986 60.294 61.300 -0.035 0.000 1.110 190 I CB 0.993 38.980 38.000 -0.023 0.000 1.085 190 I HN -0.569 7.744 8.210 -0.056 -0.137 0.398 191 G N 1.376 110.131 108.800 -0.075 0.000 2.350 191 G HA2 -0.410 nan 3.960 nan 0.000 0.298 191 G HA3 -0.410 nan 3.960 nan 0.000 0.298 191 G C -1.374 173.472 174.900 -0.089 0.000 1.037 191 G CA 0.935 45.980 45.100 -0.092 0.000 1.074 191 G HN -0.110 8.024 8.290 -0.083 0.106 0.511 192 E N -1.583 118.535 120.200 -0.136 0.000 2.331 192 E HA 0.346 nan 4.350 nan 0.000 0.275 192 E C -1.781 174.728 176.600 -0.152 0.000 0.895 192 E CA -2.125 54.239 56.400 -0.060 0.000 0.753 192 E CB 4.524 34.227 29.700 0.005 0.000 1.216 192 E HN -0.836 7.418 8.360 -0.177 0.000 0.434 193 F N 1.662 121.607 119.950 -0.009 0.000 2.421 193 F HA 0.324 nan 4.527 nan 0.000 0.358 193 F C -0.307 175.559 175.800 0.110 0.000 1.115 193 F CA 0.264 58.279 58.000 0.025 0.000 1.160 193 F CB 0.491 39.449 39.000 -0.070 0.000 1.123 193 F HN 0.470 8.981 8.300 0.351 0.000 0.508 194 I N 3.897 124.630 120.570 0.271 0.000 2.392 194 I HA 0.495 nan 4.170 nan 0.000 0.295 194 I C -1.244 175.044 176.117 0.284 0.000 0.985 194 I CA -2.453 58.994 61.300 0.245 0.000 1.221 194 I CB 1.262 39.323 38.000 0.102 0.000 1.366 194 I HN 0.915 9.127 8.210 0.172 0.100 0.467 195 L N 8.536 129.883 121.223 0.207 0.000 2.385 195 L HA 0.089 nan 4.340 nan 0.000 0.281 195 L C -1.108 175.652 176.870 -0.184 0.000 1.106 195 L CA 0.724 55.430 54.840 -0.223 0.000 0.856 195 L CB -0.194 41.691 42.059 -0.290 0.000 1.186 195 L HN -0.130 8.251 8.230 0.253 0.000 0.453 196 V N 2.382 122.153 119.914 -0.239 0.000 2.806 196 V HA 0.343 nan 4.120 nan 0.000 0.239 196 V C 0.276 176.277 176.094 -0.155 0.000 1.113 196 V CA 0.141 62.358 62.300 -0.138 0.000 1.137 196 V CB 0.557 32.337 31.823 -0.071 0.000 0.865 196 V HN 0.440 8.417 8.190 -0.356 0.000 0.482 197 D N 2.098 122.373 120.400 -0.208 0.000 2.408 197 D HA 0.294 nan 4.640 nan 0.000 0.243 197 D C -1.634 174.535 176.300 -0.218 0.000 1.075 197 D CA -0.587 53.317 54.000 -0.159 0.000 0.832 197 D CB 2.228 42.965 40.800 -0.104 0.000 1.162 197 D HN -0.411 7.788 8.370 -0.285 0.000 0.515 198 R N 2.784 123.187 120.500 -0.162 0.000 2.294 198 R HA 0.241 nan 4.340 nan 0.000 0.319 198 R C -0.667 175.582 176.300 -0.085 0.000 0.984 198 R CA -0.750 55.260 56.100 -0.151 0.000 0.861 198 R CB 0.872 31.116 30.300 -0.094 0.000 1.104 198 R HN 0.345 8.545 8.270 -0.117 0.000 0.451 199 N N 0.445 119.100 118.700 -0.075 0.000 2.708 199 N HA -0.341 nan 4.740 nan 0.000 0.255 199 N C 0.135 175.622 175.510 -0.038 0.000 1.046 199 N CA 0.466 53.495 53.050 -0.035 0.000 0.715 199 N CB -0.453 38.028 38.487 -0.010 0.000 0.895 199 N HN 0.280 8.595 8.380 -0.108 0.000 0.545 200 V N -1.408 118.475 119.914 -0.050 0.000 2.557 200 V HA -0.270 nan 4.120 nan 0.000 0.301 200 V C -0.963 175.112 176.094 -0.031 0.000 1.026 200 V CA 1.737 64.012 62.300 -0.041 0.000 1.137 200 V CB 0.079 31.877 31.823 -0.042 0.000 0.917 200 V HN -0.449 7.702 8.190 -0.064 0.000 0.484 201 K N 4.999 125.382 120.400 -0.028 0.000 2.259 201 K HA 0.460 nan 4.320 nan 0.000 0.249 201 K C -1.072 175.512 176.600 -0.027 0.000 0.942 201 K CA -1.818 54.454 56.287 -0.025 0.000 0.816 201 K CB 2.492 34.978 32.500 -0.023 0.000 1.155 201 K HN -0.275 7.957 8.250 -0.029 0.000 0.428 202 I N 2.584 123.140 120.570 -0.024 0.000 2.834 202 I HA 0.114 nan 4.170 nan 0.000 0.305 202 I C -1.286 174.813 176.117 -0.030 0.000 1.008 202 I CA -1.267 60.019 61.300 -0.025 0.000 1.273 202 I CB 2.025 40.017 38.000 -0.013 0.000 1.432 202 I HN 0.542 8.739 8.210 -0.022 0.000 0.557 203 K N 2.778 123.152 120.400 -0.044 0.000 2.237 203 K HA 0.022 nan 4.320 nan 0.000 0.270 203 K C 1.100 177.683 176.600 -0.028 0.000 1.015 203 K CA 0.299 56.556 56.287 -0.051 0.000 0.949 203 K CB 0.515 32.958 32.500 -0.095 0.000 0.976 203 K HN 0.377 8.596 8.250 -0.051 0.000 0.472 204 K N 1.269 121.657 120.400 -0.020 0.000 2.026 204 K HA -0.294 nan 4.320 nan 0.000 0.208 204 K C 0.393 177.003 176.600 0.017 0.000 1.048 204 K CA 2.743 59.029 56.287 -0.001 0.000 0.929 204 K CB 0.256 32.755 32.500 -0.001 0.000 0.713 204 K HN 0.469 8.703 8.250 -0.027 0.000 0.439 205 K N -3.568 116.838 120.400 0.011 0.000 2.469 205 K HA 0.285 nan 4.320 nan 0.000 0.254 205 K C -1.430 175.164 176.600 -0.010 0.000 0.939 205 K CA -1.488 54.827 56.287 0.046 0.000 0.812 205 K CB 2.957 35.498 32.500 0.067 0.000 1.301 205 K HN -0.687 7.555 8.250 -0.014 0.000 0.433 206 G N 0.096 108.893 108.800 -0.006 0.000 2.949 206 G HA2 0.547 nan 3.960 nan 0.000 0.285 206 G HA3 0.547 nan 3.960 nan 0.000 0.285 206 G C -1.511 173.199 174.900 -0.316 0.000 1.395 206 G CA -1.301 43.707 45.100 -0.152 0.000 0.901 206 G HN 0.043 8.613 8.290 0.098 -0.221 0.519 207 S N -2.073 113.351 115.700 -0.460 0.000 2.554 207 S HA 0.138 nan 4.470 nan 0.000 0.226 207 S C -0.318 173.861 174.600 -0.702 0.000 0.980 207 S CA -0.153 57.521 58.200 -0.877 0.000 0.939 207 S CB 0.602 63.538 63.200 -0.441 0.000 0.832 207 S HN 0.331 8.429 8.310 -0.353 0.000 0.486 208 I N 0.907 121.356 120.570 -0.201 0.000 2.530 208 I HA 0.675 nan 4.170 nan 0.000 0.297 208 I C -1.999 174.320 176.117 0.338 0.000 1.011 208 I CA -0.933 60.417 61.300 0.083 0.000 1.107 208 I CB 3.632 41.706 38.000 0.125 0.000 1.285 208 I HN -0.809 7.325 8.210 -0.127 0.000 0.436 209 Y N 3.470 123.932 120.300 0.271 0.000 2.429 209 Y HA 0.713 nan 4.550 nan 0.000 0.342 209 Y C -2.505 173.509 175.900 0.189 0.000 1.004 209 Y CA -3.162 55.102 58.100 0.274 0.000 1.075 209 Y CB 2.470 41.111 38.460 0.301 0.000 1.214 209 Y HN 0.506 8.872 8.280 0.143 0.000 0.455 210 S N 2.172 118.008 115.700 0.227 0.000 2.552 210 S HA 0.414 nan 4.470 nan 0.000 0.314 210 S C -2.197 172.440 174.600 0.062 0.000 1.099 210 S CA -2.112 56.193 58.200 0.174 0.000 1.070 210 S CB 1.533 64.956 63.200 0.373 0.000 0.998 210 S HN 0.533 9.007 8.310 0.274 0.000 0.474 211 I N 3.523 124.019 120.570 -0.123 0.000 2.800 211 I HA 0.042 nan 4.170 nan 0.000 0.294 211 I C -2.503 173.090 176.117 -0.874 0.000 1.538 211 I CA -0.522 60.535 61.300 -0.405 0.000 1.010 211 I CB 4.399 42.290 38.000 -0.182 0.000 1.381 211 I HN 0.035 8.147 8.210 -0.163 0.000 0.462 212 N N 6.180 124.287 118.700 -0.989 0.000 2.466 212 N HA -0.023 nan 4.740 nan 0.000 0.263 212 N C 0.748 176.118 175.510 -0.233 0.000 1.178 212 N CA -0.273 52.311 53.050 -0.777 0.000 0.983 212 N CB -0.778 37.458 38.487 -0.418 0.000 1.331 212 N HN 0.521 8.476 8.380 -0.709 0.000 0.500 213 E N 6.249 126.344 120.200 -0.176 0.000 2.472 213 E HA -0.220 nan 4.350 nan 0.000 0.200 213 E C 1.661 178.151 176.600 -0.182 0.000 1.046 213 E CA 1.638 58.029 56.400 -0.014 0.000 0.871 213 E CB -0.210 29.513 29.700 0.039 0.000 0.806 213 E HN -0.155 8.046 8.360 -0.265 0.000 0.533 214 G N -0.822 107.779 108.800 -0.330 0.000 2.708 214 G HA2 -0.147 nan 3.960 nan 0.000 0.210 214 G HA3 -0.147 nan 3.960 nan 0.000 0.210 214 G C 0.391 174.997 174.900 -0.491 0.000 1.141 214 G CA 1.037 45.907 45.100 -0.382 0.000 0.788 214 G HN -0.254 8.012 8.290 -0.366 -0.195 0.531 215 Y N -1.361 118.709 120.300 -0.384 0.000 2.571 215 Y HA 0.162 nan 4.550 nan 0.000 0.275 215 Y C 0.286 175.500 175.900 -1.143 0.000 1.179 215 Y CA -2.731 54.994 58.100 -0.626 0.000 1.242 215 Y CB -1.405 36.692 38.460 -0.604 0.000 1.126 215 Y HN -0.685 7.218 8.280 -0.518 0.066 0.524 216 A N 0.907 123.296 122.820 -0.719 0.000 1.940 216 A HA -0.410 nan 4.320 nan 0.000 0.221 216 A C 1.210 178.590 177.584 -0.339 0.000 1.190 216 A CA 3.842 55.550 52.037 -0.548 0.000 0.647 216 A CB -0.759 18.155 19.000 -0.144 0.000 0.821 216 A HN -0.220 7.582 8.150 -0.452 0.077 0.457 217 K N -4.049 116.213 120.400 -0.230 0.000 2.366 217 K HA -0.159 nan 4.320 nan 0.000 0.198 217 K C 0.945 177.496 176.600 -0.081 0.000 1.044 217 K CA 2.329 58.554 56.287 -0.103 0.000 0.973 217 K CB -0.689 31.775 32.500 -0.061 0.000 0.767 217 K HN -0.212 7.890 8.250 -0.226 0.013 0.475 218 E N -2.014 118.090 120.200 -0.159 0.000 2.385 218 E HA 0.028 nan 4.350 nan 0.000 0.194 218 E C -0.847 175.797 176.600 0.074 0.000 1.013 218 E CA -0.381 55.982 56.400 -0.061 0.000 0.866 218 E CB 0.294 29.943 29.700 -0.085 0.000 0.832 218 E HN -0.097 7.912 8.360 -0.310 0.165 0.500 219 F N -0.701 119.270 119.950 0.035 0.000 2.553 219 F HA -0.182 nan 4.527 nan 0.000 0.356 219 F C 0.663 176.477 175.800 0.023 0.000 1.142 219 F CA -0.282 57.733 58.000 0.024 0.000 1.322 219 F CB -0.305 38.707 39.000 0.020 0.000 1.126 219 F HN -0.877 7.310 8.300 -0.105 0.049 0.599 220 D N 1.477 122.010 120.400 0.221 0.000 2.339 220 D HA 0.141 nan 4.640 nan 0.000 0.245 220 D C -0.800 175.545 176.300 0.075 0.000 1.115 220 D CA -1.485 52.592 54.000 0.130 0.000 0.917 220 D CB -0.066 40.815 40.800 0.135 0.000 1.192 220 D HN 0.138 8.638 8.370 0.217 0.000 0.428 221 P HA -0.216 nan 4.420 nan 0.000 0.217 221 P C 0.192 177.521 177.300 0.048 0.000 1.148 221 P CA 2.313 65.466 63.100 0.087 0.000 0.828 221 P CB 0.038 31.799 31.700 0.101 0.000 0.783 222 A N -2.764 119.949 122.820 -0.179 0.000 1.968 222 A HA -0.188 nan 4.320 nan 0.000 0.217 222 A C 2.059 179.369 177.584 -0.457 0.000 1.169 222 A CA 2.884 54.558 52.037 -0.606 0.000 0.638 222 A CB -0.632 17.572 19.000 -1.327 0.000 0.812 222 A HN -0.541 7.655 8.150 -0.165 -0.144 0.446 223 I N -1.648 118.721 120.570 -0.335 0.000 2.193 223 I HA -0.391 nan 4.170 nan 0.000 0.240 223 I C 1.826 177.860 176.117 -0.139 0.000 1.084 223 I CA 2.611 63.753 61.300 -0.263 0.000 1.365 223 I CB -1.206 36.574 38.000 -0.367 0.000 1.064 223 I HN -0.332 7.836 8.210 -0.280 -0.126 0.410 224 T N 1.767 116.288 114.554 -0.055 0.000 2.778 224 T HA -0.375 nan 4.350 nan 0.000 0.269 224 T C 2.028 176.727 174.700 -0.002 0.000 1.050 224 T CA 5.358 67.479 62.100 0.035 0.000 1.137 224 T CB -0.639 68.294 68.868 0.108 0.000 0.860 224 T HN -0.469 7.748 8.240 -0.038 0.000 0.468 225 E N 1.385 121.574 120.200 -0.017 0.000 2.072 225 E HA -0.285 nan 4.350 nan 0.000 0.190 225 E C 1.416 177.971 176.600 -0.074 0.000 0.982 225 E CA 3.173 59.556 56.400 -0.028 0.000 0.803 225 E CB 0.047 29.751 29.700 0.007 0.000 0.755 225 E HN -0.601 7.738 8.360 -0.023 0.008 0.453 226 Y N 0.780 120.952 120.300 -0.212 0.000 2.165 226 Y HA -0.410 nan 4.550 nan 0.000 0.286 226 Y C 2.137 177.877 175.900 -0.267 0.000 1.155 226 Y CA 3.506 61.462 58.100 -0.240 0.000 1.164 226 Y CB 0.050 38.355 38.460 -0.259 0.000 0.978 226 Y HN -0.507 7.691 8.280 -0.021 0.070 0.513 227 I N -2.198 118.261 120.570 -0.185 0.000 2.118 227 I HA -0.715 nan 4.170 nan 0.000 0.241 227 I C 1.902 177.833 176.117 -0.311 0.000 1.070 227 I CA 3.851 64.964 61.300 -0.312 0.000 1.327 227 I CB -0.490 37.436 38.000 -0.124 0.000 1.034 227 I HN 0.363 8.542 8.210 -0.051 0.000 0.405 228 Q N -0.759 118.952 119.800 -0.148 0.000 2.077 228 Q HA -0.375 nan 4.340 nan 0.000 0.206 228 Q C 1.949 177.894 176.000 -0.091 0.000 0.989 228 Q CA 3.358 59.134 55.803 -0.045 0.000 0.853 228 Q CB -0.361 28.354 28.738 -0.038 0.000 0.907 228 Q HN -0.472 7.734 8.270 -0.106 0.000 0.418 229 R N -3.869 116.496 120.500 -0.224 0.000 2.316 229 R HA -0.216 nan 4.340 nan 0.000 0.202 229 R C 1.230 177.311 176.300 -0.364 0.000 1.029 229 R CA 1.986 57.937 56.100 -0.248 0.000 1.018 229 R CB -0.396 29.738 30.300 -0.277 0.000 0.888 229 R HN -0.387 7.726 8.270 -0.262 0.000 0.471 230 K N -1.924 118.172 120.400 -0.507 0.000 2.202 230 K HA 0.029 nan 4.320 nan 0.000 0.201 230 K C 1.871 178.311 176.600 -0.267 0.000 1.051 230 K CA 1.511 57.450 56.287 -0.579 0.000 0.977 230 K CB 0.244 32.201 32.500 -0.906 0.000 0.792 230 K HN -0.328 7.430 8.250 -0.530 0.174 0.469 231 K N -0.145 120.119 120.400 -0.227 0.000 1.980 231 K HA -0.172 nan 4.320 nan 0.000 0.208 231 K C 1.396 177.869 176.600 -0.213 0.000 1.043 231 K CA 3.349 59.527 56.287 -0.182 0.000 0.938 231 K CB 0.633 33.045 32.500 -0.147 0.000 0.724 231 K HN -0.651 7.432 8.250 -0.279 0.000 0.438 232 F N -1.225 118.667 119.950 -0.096 0.000 2.359 232 F HA 0.227 nan 4.527 nan 0.000 0.355 232 F C -2.173 173.571 175.800 -0.094 0.000 1.132 232 F CA -2.534 55.423 58.000 -0.071 0.000 1.246 232 F CB -0.418 38.545 39.000 -0.061 0.000 1.569 232 F HN -0.203 8.251 8.300 0.256 0.000 0.561 233 P HA 0.112 nan 4.420 nan 0.000 0.266 233 P C -0.909 176.392 177.300 0.001 0.000 1.215 233 P CA -1.464 61.623 63.100 -0.022 0.000 0.763 233 P CB -0.226 31.464 31.700 -0.015 0.000 0.806 234 P HA -0.232 nan 4.420 nan 0.000 0.216 234 P C -0.286 177.008 177.300 -0.009 0.000 1.150 234 P CA 2.443 65.532 63.100 -0.019 0.000 0.843 234 P CB -0.169 31.509 31.700 -0.038 0.000 0.787 235 D N -2.850 117.543 120.400 -0.012 0.000 2.371 235 D HA -0.038 nan 4.640 nan 0.000 0.234 235 D C -0.205 176.100 176.300 0.008 0.000 1.049 235 D CA 0.418 54.416 54.000 -0.002 0.000 0.907 235 D CB -0.627 40.172 40.800 -0.002 0.000 0.891 235 D HN 0.056 8.397 8.370 -0.023 0.015 0.531 236 N N -2.879 115.830 118.700 0.015 0.000 2.708 236 N HA -0.346 nan 4.740 nan 0.000 0.249 236 N C -1.096 174.428 175.510 0.022 0.000 1.097 236 N CA 0.793 53.857 53.050 0.023 0.000 0.710 236 N CB -0.588 37.910 38.487 0.019 0.000 1.032 236 N HN -0.198 8.096 8.380 0.015 0.095 0.551 237 S N -1.073 114.642 115.700 0.024 0.000 2.561 237 S HA 0.268 nan 4.470 nan 0.000 0.282 237 S C -0.944 173.679 174.600 0.039 0.000 1.123 237 S CA -0.900 57.318 58.200 0.030 0.000 1.011 237 S CB 1.258 64.479 63.200 0.035 0.000 1.244 237 S HN -0.254 8.042 8.310 0.022 0.027 0.503 238 A N -0.181 122.671 122.820 0.054 0.000 2.404 238 A HA 0.378 nan 4.320 nan 0.000 0.273 238 A C -2.276 175.376 177.584 0.113 0.000 1.144 238 A CA -1.296 50.778 52.037 0.062 0.000 0.806 238 A CB -1.087 17.943 19.000 0.050 0.000 1.080 238 A HN 0.289 8.473 8.150 0.056 0.000 0.509 239 P HA -0.037 nan 4.420 nan 0.000 0.269 239 P C -1.800 175.669 177.300 0.282 0.000 1.217 239 P CA -0.034 63.144 63.100 0.130 0.000 0.783 239 P CB 0.460 32.173 31.700 0.022 0.000 0.898 240 Y N 0.903 121.233 120.300 0.050 0.000 2.309 240 Y HA -0.063 nan 4.550 nan 0.000 0.327 240 Y C 0.648 176.680 175.900 0.221 0.000 1.172 240 Y CA 0.083 58.279 58.100 0.161 0.000 1.280 240 Y CB 0.911 39.525 38.460 0.256 0.000 1.234 240 Y HN 0.108 8.480 8.280 0.341 0.112 0.512 241 G N 1.143 110.054 108.800 0.186 0.000 2.415 241 G HA2 0.098 nan 3.960 nan 0.000 0.269 241 G HA3 0.098 nan 3.960 nan 0.000 0.269 241 G C -2.565 172.278 174.900 -0.096 0.000 1.209 241 G CA -0.790 44.348 45.100 0.063 0.000 0.835 241 G HN 0.437 8.761 8.290 0.056 0.000 0.534 242 A N 2.608 125.251 122.820 -0.296 0.000 2.306 242 A HA 0.716 nan 4.320 nan 0.000 0.314 242 A C -0.850 176.567 177.584 -0.278 0.000 1.164 242 A CA -0.672 50.960 52.037 -0.674 0.000 0.822 242 A CB 1.382 20.004 19.000 -0.630 0.000 1.130 242 A HN 0.078 8.141 8.150 -0.146 0.000 0.496 243 R N 2.453 122.837 120.500 -0.193 0.000 2.548 243 R HA 0.215 nan 4.340 nan 0.000 0.280 243 R C -2.310 174.071 176.300 0.134 0.000 1.061 243 R CA -0.724 55.367 56.100 -0.016 0.000 0.915 243 R CB 4.067 34.373 30.300 0.010 0.000 1.210 243 R HN 0.065 8.175 8.270 -0.266 0.000 0.442 244 Y N 2.645 122.941 120.300 -0.006 0.000 2.359 244 Y HA 0.058 nan 4.550 nan 0.000 0.336 244 Y C -1.291 174.647 175.900 0.065 0.000 1.098 244 Y CA -0.397 57.739 58.100 0.059 0.000 1.272 244 Y CB 0.549 39.034 38.460 0.041 0.000 1.112 244 Y HN -0.240 8.141 8.280 0.168 0.000 0.481 245 V N 6.715 126.604 119.914 -0.041 0.000 2.427 245 V HA -0.118 nan 4.120 nan 0.000 0.248 245 V C 0.416 176.411 176.094 -0.166 0.000 1.051 245 V CA 2.004 64.260 62.300 -0.073 0.000 1.048 245 V CB 0.129 31.911 31.823 -0.070 0.000 0.666 245 V HN 0.571 9.111 8.190 -0.010 -0.357 0.456 246 G N -1.411 107.108 108.800 -0.469 0.000 2.131 246 G HA2 -0.342 nan 3.960 nan 0.000 0.201 246 G HA3 -0.342 nan 3.960 nan 0.000 0.201 246 G C -1.449 173.357 174.900 -0.157 0.000 1.000 246 G CA -0.216 44.670 45.100 -0.357 0.000 0.680 246 G HN -0.330 7.768 8.290 -0.725 -0.243 0.514 247 S N -0.616 114.975 115.700 -0.182 0.000 2.614 247 S HA 0.289 nan 4.470 nan 0.000 0.259 247 S C 0.147 174.639 174.600 -0.179 0.000 1.118 247 S CA -1.647 56.488 58.200 -0.109 0.000 1.065 247 S CB 1.349 64.506 63.200 -0.071 0.000 1.121 247 S HN -0.850 7.502 8.310 -0.262 -0.199 0.458 248 M N 7.898 127.390 119.600 -0.180 0.000 2.088 248 M HA -0.433 nan 4.480 nan 0.000 0.256 248 M C 0.429 176.473 176.300 -0.427 0.000 1.071 248 M CA 4.798 59.892 55.300 -0.343 0.000 1.097 248 M CB 0.076 32.552 32.600 -0.207 0.000 1.315 248 M HN 0.824 9.051 8.290 -0.105 0.000 0.406 249 V N -2.436 117.275 119.914 -0.338 0.000 2.324 249 V HA -0.486 nan 4.120 nan 0.000 0.250 249 V C 1.746 177.634 176.094 -0.343 0.000 1.060 249 V CA 3.832 65.861 62.300 -0.452 0.000 1.042 249 V CB -1.697 29.923 31.823 -0.339 0.000 0.650 249 V HN 0.229 8.278 8.190 -0.235 0.000 0.450 250 A N -0.819 121.877 122.820 -0.206 0.000 1.877 250 A HA -0.379 nan 4.320 nan 0.000 0.216 250 A C 1.957 179.478 177.584 -0.104 0.000 1.186 250 A CA 3.452 55.423 52.037 -0.109 0.000 0.620 250 A CB -0.907 18.045 19.000 -0.081 0.000 0.822 250 A HN -0.124 7.816 8.150 -0.194 0.094 0.443 251 D N -1.172 119.123 120.400 -0.175 0.000 2.117 251 D HA -0.236 nan 4.640 nan 0.000 0.197 251 D C 2.516 178.693 176.300 -0.205 0.000 0.987 251 D CA 3.917 57.833 54.000 -0.140 0.000 0.829 251 D CB -0.042 40.669 40.800 -0.149 0.000 0.961 251 D HN -0.294 7.940 8.370 -0.226 0.000 0.460 252 V N -0.078 119.602 119.914 -0.389 0.000 2.488 252 V HA -0.291 nan 4.120 nan 0.000 0.246 252 V C 1.842 177.846 176.094 -0.151 0.000 1.046 252 V CA 4.287 66.403 62.300 -0.307 0.000 1.053 252 V CB -0.473 31.101 31.823 -0.415 0.000 0.679 252 V HN 0.486 8.385 8.190 -0.484 0.000 0.458 253 H N 0.420 119.353 119.070 -0.228 0.000 2.387 253 H HA -0.314 nan 4.556 nan 0.000 0.299 253 H C 1.743 177.078 175.328 0.011 0.000 1.090 253 H CA 3.913 59.935 56.048 -0.044 0.000 1.332 253 H CB 0.142 29.888 29.762 -0.028 0.000 1.386 253 H HN 0.209 8.271 8.280 -0.185 0.107 0.516 254 R N -1.277 119.188 120.500 -0.058 0.000 2.070 254 R HA -0.364 nan 4.340 nan 0.000 0.233 254 R C 2.118 178.426 176.300 0.013 0.000 1.137 254 R CA 4.115 60.197 56.100 -0.029 0.000 0.945 254 R CB -0.001 30.307 30.300 0.014 0.000 0.845 254 R HN -0.014 8.252 8.270 -0.010 -0.001 0.430 255 T N 1.839 116.415 114.554 0.037 0.000 2.778 255 T HA -0.285 nan 4.350 nan 0.000 0.269 255 T C 2.627 177.343 174.700 0.028 0.000 1.050 255 T CA 4.278 66.424 62.100 0.077 0.000 1.137 255 T CB -0.669 68.265 68.868 0.110 0.000 0.860 255 T HN -0.054 8.201 8.240 0.026 0.000 0.468 256 L N 0.928 122.129 121.223 -0.036 0.000 2.007 256 L HA -0.211 nan 4.340 nan 0.000 0.205 256 L C 1.108 177.931 176.870 -0.078 0.000 1.073 256 L CA 3.365 58.173 54.840 -0.054 0.000 0.744 256 L CB 0.285 42.305 42.059 -0.065 0.000 0.898 256 L HN -0.258 7.827 8.230 -0.067 0.104 0.435 257 V N -6.823 113.000 119.914 -0.153 0.000 2.719 257 V HA -0.165 nan 4.120 nan 0.000 0.252 257 V C 1.285 177.411 176.094 0.054 0.000 1.065 257 V CA 2.571 64.821 62.300 -0.084 0.000 1.086 257 V CB -0.472 31.259 31.823 -0.154 0.000 0.700 257 V HN -0.318 7.715 8.190 -0.261 0.000 0.467 258 Y N 0.696 120.947 120.300 -0.081 0.000 2.462 258 Y HA 0.257 nan 4.550 nan 0.000 0.253 258 Y C -0.631 175.248 175.900 -0.035 0.000 1.095 258 Y CA 0.200 58.269 58.100 -0.051 0.000 1.283 258 Y CB 2.377 40.810 38.460 -0.044 0.000 1.138 258 Y HN 0.117 8.445 8.280 0.124 0.027 0.522 259 G N -2.441 106.347 108.800 -0.020 0.000 2.758 259 G HA2 -0.408 nan 3.960 nan 0.000 0.686 259 G HA3 -0.408 nan 3.960 nan 0.000 0.686 259 G C -1.378 173.527 174.900 0.009 0.000 1.389 259 G CA -0.244 44.825 45.100 -0.052 0.000 0.845 259 G HN -0.681 7.546 8.290 0.043 0.090 0.572 260 G N -1.546 107.289 108.800 0.057 0.000 2.302 260 G HA2 0.007 nan 3.960 nan 0.000 0.264 260 G HA3 0.007 nan 3.960 nan 0.000 0.264 260 G C -3.093 171.923 174.900 0.194 0.000 1.335 260 G CA -0.224 44.958 45.100 0.136 0.000 0.982 260 G HN -0.058 8.265 8.290 0.055 0.000 0.473 261 I N -0.400 120.325 120.570 0.258 0.000 2.722 261 I HA 0.970 nan 4.170 nan 0.000 0.295 261 I C -2.946 173.334 176.117 0.273 0.000 1.161 261 I CA -2.567 58.876 61.300 0.238 0.000 1.032 261 I CB 3.800 41.932 38.000 0.220 0.000 1.244 261 I HN 0.158 8.544 8.210 0.293 0.000 0.421 262 F N 8.719 128.747 119.950 0.130 0.000 2.495 262 F HA 0.801 nan 4.527 nan 0.000 0.327 262 F C -2.646 173.230 175.800 0.127 0.000 1.103 262 F CA -2.209 55.879 58.000 0.146 0.000 0.949 262 F CB 4.120 43.190 39.000 0.117 0.000 1.142 262 F HN 0.542 9.012 8.300 0.284 0.000 0.457 263 M N 6.552 125.663 119.600 -0.814 0.000 2.271 263 M HA 0.359 nan 4.480 nan 0.000 0.285 263 M C -2.631 173.362 176.300 -0.511 0.000 1.059 263 M CA -0.414 54.583 55.300 -0.505 0.000 0.940 263 M CB 3.821 36.245 32.600 -0.293 0.000 1.636 263 M HN 0.389 8.106 8.290 -0.955 0.000 0.460 264 Y N 4.906 125.051 120.300 -0.258 0.000 2.681 264 Y HA 0.477 nan 4.550 nan 0.000 0.347 264 Y C -3.314 172.581 175.900 -0.009 0.000 1.029 264 Y CA -3.098 54.979 58.100 -0.038 0.000 1.279 264 Y CB 2.378 40.922 38.460 0.139 0.000 1.096 264 Y HN 0.798 9.081 8.280 0.006 0.000 0.580 265 P HA 0.191 nan 4.420 nan 0.000 0.284 265 P C -1.891 175.509 177.300 0.166 0.000 1.287 265 P CA -1.808 61.348 63.100 0.092 0.000 0.824 265 P CB 1.358 33.043 31.700 -0.025 0.000 1.180 266 A N -1.556 121.336 122.820 0.119 0.000 2.425 266 A HA 0.010 nan 4.320 nan 0.000 0.242 266 A C -1.378 176.284 177.584 0.131 0.000 1.077 266 A CA 0.268 52.373 52.037 0.112 0.000 0.781 266 A CB 0.813 19.858 19.000 0.075 0.000 1.020 266 A HN 0.270 8.473 8.150 0.087 0.000 0.494 267 N N -1.366 117.392 118.700 0.097 0.000 3.020 267 N HA 0.115 nan 4.740 nan 0.000 0.248 267 N C 0.530 176.061 175.510 0.035 0.000 1.480 267 N CA -0.209 52.896 53.050 0.092 0.000 0.874 267 N CB 1.870 40.397 38.487 0.066 0.000 1.433 267 N HN -0.171 8.125 8.380 0.070 0.126 0.530 268 K N -1.375 119.038 120.400 0.022 0.000 2.283 268 K HA -0.190 nan 4.320 nan 0.000 0.202 268 K C 0.840 177.440 176.600 0.000 0.000 1.048 268 K CA 2.143 58.439 56.287 0.014 0.000 0.948 268 K CB -0.177 32.333 32.500 0.016 0.000 0.742 268 K HN 0.107 8.374 8.250 0.028 0.000 0.458 269 K N -1.950 118.435 120.400 -0.025 0.000 2.305 269 K HA -0.076 nan 4.320 nan 0.000 0.199 269 K C -0.259 176.330 176.600 -0.019 0.000 1.047 269 K CA 1.496 57.768 56.287 -0.025 0.000 0.976 269 K CB 0.829 33.298 32.500 -0.051 0.000 0.765 269 K HN -0.308 8.122 8.250 -0.050 -0.210 0.474 270 S N -0.974 114.717 115.700 -0.016 0.000 2.312 270 S HA 0.413 nan 4.470 nan 0.000 0.173 270 S C -1.745 172.871 174.600 0.026 0.000 1.488 270 S CA -2.744 55.460 58.200 0.008 0.000 1.239 270 S CB 0.514 63.725 63.200 0.018 0.000 1.215 270 S HN -0.647 7.667 8.310 -0.024 -0.019 0.438 271 P HA -0.103 nan 4.420 nan 0.000 0.228 271 P C -0.676 176.638 177.300 0.025 0.000 1.151 271 P CA 1.528 64.646 63.100 0.029 0.000 0.770 271 P CB 0.071 31.785 31.700 0.024 0.000 0.786 272 K N -4.724 115.686 120.400 0.017 0.000 2.358 272 K HA 0.158 nan 4.320 nan 0.000 0.197 272 K C 0.549 177.154 176.600 0.008 0.000 1.025 272 K CA -0.740 55.552 56.287 0.008 0.000 1.104 272 K CB -0.150 32.350 32.500 0.001 0.000 0.855 272 K HN -0.066 8.139 8.250 0.015 0.054 0.531 273 G N -0.479 108.338 108.800 0.027 0.000 2.757 273 G HA2 -0.289 nan 3.960 nan 0.000 0.638 273 G HA3 -0.289 nan 3.960 nan 0.000 0.638 273 G C -1.797 173.071 174.900 -0.054 0.000 1.344 273 G CA -0.143 44.977 45.100 0.033 0.000 0.855 273 G HN -0.326 7.814 8.290 0.040 0.174 0.537 274 K N -0.632 119.641 120.400 -0.211 0.000 2.367 274 K HA 0.109 nan 4.320 nan 0.000 0.198 274 K C 0.243 176.696 176.600 -0.245 0.000 1.132 274 K CA 0.335 56.438 56.287 -0.308 0.000 0.941 274 K CB 1.734 33.825 32.500 -0.681 0.000 1.052 274 K HN 0.071 8.168 8.250 -0.255 0.000 0.507 275 L N 0.217 121.292 121.223 -0.247 0.000 2.349 275 L HA 0.125 nan 4.340 nan 0.000 0.275 275 L C -0.941 175.861 176.870 -0.113 0.000 1.115 275 L CA -1.059 53.692 54.840 -0.148 0.000 0.820 275 L CB 0.110 42.118 42.059 -0.085 0.000 1.135 275 L HN -0.766 7.331 8.230 -0.222 0.000 0.445 276 R N 1.799 122.220 120.500 -0.131 0.000 2.491 276 R HA -0.049 nan 4.340 nan 0.000 0.283 276 R C 0.906 177.033 176.300 -0.288 0.000 1.072 276 R CA 0.330 56.289 56.100 -0.235 0.000 1.048 276 R CB -0.070 29.989 30.300 -0.402 0.000 0.983 276 R HN -0.306 8.173 8.270 -0.093 -0.265 0.450 277 L N 5.859 126.942 121.223 -0.233 0.000 1.994 277 L HA -0.216 nan 4.340 nan 0.000 0.208 277 L C 0.591 177.341 176.870 -0.201 0.000 1.071 277 L CA 3.577 58.320 54.840 -0.161 0.000 0.745 277 L CB 0.124 42.128 42.059 -0.092 0.000 0.892 277 L HN 0.690 8.698 8.230 -0.191 0.108 0.431 278 L N -3.853 117.188 121.223 -0.304 0.000 2.141 278 L HA -0.324 nan 4.340 nan 0.000 0.209 278 L C 0.279 177.044 176.870 -0.175 0.000 1.094 278 L CA 2.788 57.521 54.840 -0.177 0.000 0.763 278 L CB 0.269 42.290 42.059 -0.063 0.000 0.908 278 L HN -0.130 7.884 8.230 -0.360 0.000 0.437 279 Y N -11.647 108.675 120.300 0.037 0.000 2.527 279 Y HA 0.110 nan 4.550 nan 0.000 0.247 279 Y C -0.594 175.322 175.900 0.026 0.000 1.138 279 Y CA -1.716 56.402 58.100 0.029 0.000 1.228 279 Y CB 0.165 38.640 38.460 0.024 0.000 1.252 279 Y HN -0.655 6.896 8.280 -1.214 0.000 0.531 280 E N -1.222 118.936 120.200 -0.069 0.000 2.629 280 E HA 0.124 nan 4.350 nan 0.000 0.197 280 E C 1.319 177.904 176.600 -0.026 0.000 0.955 280 E CA 1.049 57.448 56.400 -0.002 0.000 1.191 280 E CB 0.849 30.549 29.700 -0.000 0.000 1.175 280 E HN -0.194 8.018 8.360 -0.246 0.000 0.501 281 C N 1.329 120.600 119.300 -0.049 0.000 2.462 281 C HA -0.225 nan 4.460 nan 0.000 0.278 281 C C 1.851 176.842 174.990 0.002 0.000 1.253 281 C CA 4.674 63.687 59.018 -0.009 0.000 1.713 281 C CB -1.130 26.603 27.740 -0.011 0.000 2.049 281 C HN 0.371 8.438 8.230 -0.093 0.107 0.477 282 N N -0.066 118.627 118.700 -0.012 0.000 2.104 282 N HA -0.180 nan 4.740 nan 0.000 0.190 282 N C -1.052 174.464 175.510 0.009 0.000 1.024 282 N CA 4.607 57.663 53.050 0.010 0.000 0.853 282 N CB -1.663 36.825 38.487 0.001 0.000 1.008 282 N HN -0.001 8.355 8.380 -0.040 0.000 0.424 283 P HA -0.255 nan 4.420 nan 0.000 0.214 283 P C 1.303 178.627 177.300 0.041 0.000 1.163 283 P CA 2.876 65.942 63.100 -0.057 0.000 0.889 283 P CB -0.200 31.440 31.700 -0.100 0.000 0.790 284 M N -3.465 116.165 119.600 0.050 0.000 2.117 284 M HA -0.308 nan 4.480 nan 0.000 0.262 284 M C 2.211 178.558 176.300 0.078 0.000 1.065 284 M CA 1.764 57.108 55.300 0.073 0.000 1.114 284 M CB -1.387 31.219 32.600 0.010 0.000 1.361 284 M HN -0.790 7.514 8.290 0.024 0.000 0.408 285 A N -0.621 122.242 122.820 0.070 0.000 1.933 285 A HA -0.283 nan 4.320 nan 0.000 0.218 285 A C 1.746 179.371 177.584 0.069 0.000 1.175 285 A CA 3.109 55.184 52.037 0.064 0.000 0.628 285 A CB -1.067 17.968 19.000 0.058 0.000 0.814 285 A HN 0.255 8.440 8.150 0.058 0.000 0.444 286 Y N -1.201 119.083 120.300 -0.026 0.000 2.274 286 Y HA -0.438 nan 4.550 nan 0.000 0.290 286 Y C 2.045 177.927 175.900 -0.029 0.000 1.145 286 Y CA 4.262 62.341 58.100 -0.036 0.000 1.203 286 Y CB 0.306 38.722 38.460 -0.073 0.000 0.984 286 Y HN 0.011 8.336 8.280 0.198 0.075 0.533 287 V N 0.237 120.219 119.914 0.114 0.000 2.379 287 V HA -0.463 nan 4.120 nan 0.000 0.245 287 V C 2.142 178.237 176.094 0.002 0.000 1.044 287 V CA 4.163 66.501 62.300 0.063 0.000 1.036 287 V CB -0.796 31.093 31.823 0.109 0.000 0.664 287 V HN -0.272 7.886 8.190 0.152 0.123 0.453 288 M N -1.121 118.488 119.600 0.016 0.000 2.059 288 M HA -0.405 nan 4.480 nan 0.000 0.259 288 M C 2.526 178.803 176.300 -0.038 0.000 1.072 288 M CA 2.875 58.177 55.300 0.004 0.000 1.117 288 M CB -1.196 31.418 32.600 0.023 0.000 1.320 288 M HN 0.248 8.563 8.290 0.042 0.000 0.408 289 E N -0.763 119.395 120.200 -0.070 0.000 2.118 289 E HA -0.348 nan 4.350 nan 0.000 0.195 289 E C 2.923 179.439 176.600 -0.140 0.000 0.992 289 E CA 3.043 59.384 56.400 -0.099 0.000 0.804 289 E CB -0.394 29.235 29.700 -0.119 0.000 0.741 289 E HN -0.023 8.301 8.360 -0.061 0.000 0.458 290 K N -2.371 117.904 120.400 -0.209 0.000 2.360 290 K HA -0.189 nan 4.320 nan 0.000 0.201 290 K C 0.498 177.043 176.600 -0.092 0.000 1.046 290 K CA 1.611 57.786 56.287 -0.186 0.000 0.945 290 K CB -0.288 32.071 32.500 -0.235 0.000 0.750 290 K HN -0.329 7.765 8.250 -0.260 0.000 0.464 291 A N -5.595 117.185 122.820 -0.066 0.000 2.387 291 A HA 0.270 nan 4.320 nan 0.000 0.234 291 A C -0.422 177.142 177.584 -0.033 0.000 1.253 291 A CA -0.576 51.438 52.037 -0.039 0.000 0.894 291 A CB 0.459 19.444 19.000 -0.025 0.000 0.963 291 A HN -0.408 7.550 8.150 -0.068 0.151 0.508 292 G N -3.146 105.630 108.800 -0.040 0.000 2.157 292 G HA2 -0.290 nan 3.960 nan 0.000 0.239 292 G HA3 -0.290 nan 3.960 nan 0.000 0.239 292 G C -0.097 174.792 174.900 -0.019 0.000 0.982 292 G CA -0.130 44.952 45.100 -0.029 0.000 0.650 292 G HN -0.099 7.963 8.290 -0.056 0.194 0.527 293 G N -1.113 107.677 108.800 -0.016 0.000 2.532 293 G HA2 0.580 nan 3.960 nan 0.000 0.291 293 G HA3 0.580 nan 3.960 nan 0.000 0.291 293 G C -1.754 173.143 174.900 -0.004 0.000 1.349 293 G CA -1.631 43.469 45.100 -0.000 0.000 1.038 293 G HN -0.170 7.999 8.290 -0.024 0.106 0.518 294 L N -2.433 118.794 121.223 0.007 0.000 2.333 294 L HA 0.392 nan 4.340 nan 0.000 0.263 294 L C -2.091 174.787 176.870 0.013 0.000 1.014 294 L CA -1.310 53.531 54.840 0.002 0.000 0.820 294 L CB 4.022 46.080 42.059 -0.001 0.000 1.352 294 L HN 0.150 8.391 8.230 0.019 0.000 0.421 295 A N -1.359 121.467 122.820 0.009 0.000 2.429 295 A HA 0.703 nan 4.320 nan 0.000 0.289 295 A C -2.149 175.436 177.584 0.002 0.000 1.043 295 A CA -0.348 51.701 52.037 0.020 0.000 0.722 295 A CB 2.711 21.732 19.000 0.036 0.000 1.243 295 A HN 0.203 8.353 8.150 -0.000 0.000 0.415 296 T N 3.782 118.329 114.554 -0.012 0.000 2.841 296 T HA 0.656 nan 4.350 nan 0.000 0.296 296 T C -0.671 173.992 174.700 -0.061 0.000 1.166 296 T CA -1.742 60.331 62.100 -0.044 0.000 1.007 296 T CB 3.283 72.109 68.868 -0.071 0.000 1.253 296 T HN 0.092 8.330 8.240 -0.003 0.000 0.511 297 T N 0.363 114.859 114.554 -0.097 0.000 3.163 297 T HA 0.415 nan 4.350 nan 0.000 0.252 297 T C 1.213 175.753 174.700 -0.267 0.000 1.056 297 T CA -1.905 60.122 62.100 -0.122 0.000 0.947 297 T CB -0.069 68.743 68.868 -0.092 0.000 1.016 297 T HN 0.396 8.580 8.240 -0.094 0.000 0.554 298 G N 0.958 109.550 108.800 -0.346 0.000 2.143 298 G HA2 -0.343 nan 3.960 nan 0.000 0.248 298 G HA3 -0.343 nan 3.960 nan 0.000 0.248 298 G C -0.604 173.879 174.900 -0.695 0.000 0.991 298 G CA 1.428 46.081 45.100 -0.746 0.000 0.689 298 G HN -0.081 7.980 8.290 -0.226 0.093 0.522 299 K N -3.091 117.104 120.400 -0.342 0.000 3.055 299 K HA 0.058 nan 4.320 nan 0.000 0.190 299 K C -1.142 175.385 176.600 -0.121 0.000 1.786 299 K CA 0.435 56.595 56.287 -0.212 0.000 1.423 299 K CB 2.831 35.227 32.500 -0.174 0.000 2.075 299 K HN -0.457 7.600 8.250 -0.261 0.037 0.629 300 E N -1.291 118.847 120.200 -0.103 0.000 2.416 300 E HA 0.325 nan 4.350 nan 0.000 0.273 300 E C -2.457 174.112 176.600 -0.052 0.000 0.935 300 E CA -2.129 54.234 56.400 -0.061 0.000 0.784 300 E CB 3.646 33.321 29.700 -0.042 0.000 1.301 300 E HN -0.221 8.066 8.360 -0.121 0.000 0.454 301 A N -1.050 121.752 122.820 -0.031 0.000 2.462 301 A HA 0.052 nan 4.320 nan 0.000 0.243 301 A C 1.302 178.881 177.584 -0.009 0.000 1.076 301 A CA 0.231 52.257 52.037 -0.019 0.000 0.773 301 A CB 0.574 19.570 19.000 -0.007 0.000 1.010 301 A HN 0.371 8.506 8.150 -0.025 0.000 0.493 302 V N 3.667 123.581 119.914 -0.001 0.000 2.307 302 V HA -0.321 nan 4.120 nan 0.000 0.245 302 V C 1.682 177.791 176.094 0.026 0.000 1.045 302 V CA 4.193 66.499 62.300 0.009 0.000 1.024 302 V CB -0.130 31.704 31.823 0.018 0.000 0.651 302 V HN 0.161 8.350 8.190 -0.001 0.000 0.449 303 L N -3.277 117.969 121.223 0.039 0.000 2.265 303 L HA -0.349 nan 4.340 nan 0.000 0.215 303 L C 0.897 177.807 176.870 0.066 0.000 1.117 303 L CA 2.695 57.576 54.840 0.067 0.000 0.782 303 L CB -0.700 41.406 42.059 0.078 0.000 0.914 303 L HN 0.091 8.340 8.230 0.030 0.000 0.441 304 D N -2.746 117.677 120.400 0.040 0.000 2.339 304 D HA -0.001 nan 4.640 nan 0.000 0.217 304 D C 0.076 176.390 176.300 0.024 0.000 1.050 304 D CA 0.750 54.770 54.000 0.033 0.000 0.856 304 D CB 0.307 41.118 40.800 0.018 0.000 0.922 304 D HN -0.762 7.569 8.370 0.027 0.055 0.518 305 I N 1.151 121.735 120.570 0.022 0.000 2.529 305 I HA -0.194 nan 4.170 nan 0.000 0.284 305 I C -1.048 175.081 176.117 0.019 0.000 1.082 305 I CA 0.893 62.200 61.300 0.012 0.000 1.406 305 I CB 0.907 38.909 38.000 0.004 0.000 1.405 305 I HN -0.468 7.592 8.210 0.027 0.167 0.548 306 V N 7.330 127.248 119.914 0.007 0.000 2.348 306 V HA 0.151 nan 4.120 nan 0.000 0.270 306 V C -1.618 174.470 176.094 -0.009 0.000 1.037 306 V CA -3.442 58.858 62.300 -0.000 0.000 0.872 306 V CB -0.400 31.420 31.823 -0.006 0.000 1.002 306 V HN 0.196 8.387 8.190 0.002 0.000 0.464 307 P HA 0.184 nan 4.420 nan 0.000 0.279 307 P C -1.073 176.211 177.300 -0.027 0.000 1.239 307 P CA -0.710 62.379 63.100 -0.019 0.000 0.789 307 P CB 1.202 32.892 31.700 -0.017 0.000 0.933 308 T N -3.255 111.285 114.554 -0.022 0.000 3.026 308 T HA 0.021 nan 4.350 nan 0.000 0.245 308 T C 0.053 174.738 174.700 -0.024 0.000 1.004 308 T CA -0.279 61.808 62.100 -0.022 0.000 1.069 308 T CB 1.049 69.909 68.868 -0.014 0.000 1.005 308 T HN 0.425 9.036 8.240 -0.019 -0.382 0.472 309 D N 2.019 122.406 120.400 -0.022 0.000 2.375 309 D HA 0.265 nan 4.640 nan 0.000 0.247 309 D C 1.058 177.329 176.300 -0.048 0.000 1.061 309 D CA -1.725 52.259 54.000 -0.026 0.000 0.834 309 D CB 2.553 43.356 40.800 0.005 0.000 1.247 309 D HN -0.723 7.842 8.370 -0.019 -0.206 0.489 310 I N 0.337 120.844 120.570 -0.105 0.000 2.850 310 I HA -0.210 nan 4.170 nan 0.000 0.266 310 I C -0.612 175.444 176.117 -0.101 0.000 1.257 310 I CA 1.934 63.154 61.300 -0.133 0.000 1.465 310 I CB -0.013 37.855 38.000 -0.220 0.000 1.091 310 I HN 0.339 8.478 8.210 -0.119 0.000 0.467 311 H N -3.229 115.875 119.070 0.057 0.000 2.528 311 H HA 0.293 nan 4.556 nan 0.000 0.282 311 H C -0.443 174.875 175.328 -0.016 0.000 1.097 311 H CA -1.572 54.516 56.048 0.066 0.000 1.121 311 H CB -1.062 28.765 29.762 0.109 0.000 1.590 311 H HN -0.442 8.074 8.280 -0.015 -0.245 0.553 312 Q N 0.473 120.297 119.800 0.039 0.000 2.373 312 Q HA -0.021 nan 4.340 nan 0.000 0.255 312 Q C -1.241 174.738 176.000 -0.034 0.000 0.980 312 Q CA -0.249 55.559 55.803 0.007 0.000 0.882 312 Q CB 0.876 29.610 28.738 -0.006 0.000 1.249 312 Q HN -0.745 7.528 8.270 0.006 0.000 0.438 313 R N 2.442 122.925 120.500 -0.029 0.000 2.553 313 R HA 0.632 nan 4.340 nan 0.000 0.263 313 R C -0.763 175.512 176.300 -0.041 0.000 1.066 313 R CA -0.639 55.431 56.100 -0.050 0.000 1.135 313 R CB 1.934 32.208 30.300 -0.043 0.000 1.148 313 R HN 0.204 8.467 8.270 -0.013 0.000 0.558 314 A N -0.297 122.498 122.820 -0.042 0.000 2.520 314 A HA 0.524 nan 4.320 nan 0.000 0.298 314 A C -3.418 174.166 177.584 -0.001 0.000 1.051 314 A CA -2.559 49.465 52.037 -0.022 0.000 0.690 314 A CB 2.082 21.068 19.000 -0.023 0.000 1.281 314 A HN 0.502 8.618 8.150 -0.055 0.000 0.402 315 P HA 0.151 nan 4.420 nan 0.000 0.266 315 P C -1.683 175.645 177.300 0.046 0.000 1.195 315 P CA 0.297 63.421 63.100 0.040 0.000 0.768 315 P CB 0.308 32.011 31.700 0.005 0.000 0.838 316 I N 3.669 124.298 120.570 0.098 0.000 2.619 316 I HA 0.401 nan 4.170 nan 0.000 0.292 316 I C -2.234 173.945 176.117 0.103 0.000 1.100 316 I CA -1.263 60.102 61.300 0.107 0.000 1.043 316 I CB 4.608 42.706 38.000 0.164 0.000 1.239 316 I HN 0.442 8.740 8.210 0.148 0.000 0.420 317 I N 8.693 129.300 120.570 0.061 0.000 2.468 317 I HA 0.682 nan 4.170 nan 0.000 0.284 317 I C -2.149 174.012 176.117 0.074 0.000 1.038 317 I CA -0.932 60.384 61.300 0.026 0.000 1.083 317 I CB 1.664 39.638 38.000 -0.043 0.000 1.223 317 I HN 0.377 8.613 8.210 0.044 0.000 0.443 318 L N 2.858 124.173 121.223 0.152 0.000 2.393 318 L HA 0.990 nan 4.340 nan 0.000 0.260 318 L C -1.780 175.175 176.870 0.143 0.000 1.002 318 L CA -1.874 53.047 54.840 0.136 0.000 0.818 318 L CB 3.129 45.282 42.059 0.157 0.000 1.369 318 L HN 0.767 9.123 8.230 0.209 0.000 0.412 319 G N -1.718 107.139 108.800 0.096 0.000 2.368 319 G HA2 0.001 nan 3.960 nan 0.000 0.269 319 G HA3 0.001 nan 3.960 nan 0.000 0.269 319 G C -1.865 173.073 174.900 0.064 0.000 1.291 319 G CA 0.593 45.752 45.100 0.098 0.000 0.903 319 G HN -0.062 8.269 8.290 0.069 0.000 0.483 320 S N 1.812 117.553 115.700 0.067 0.000 2.558 320 S HA 0.064 nan 4.470 nan 0.000 0.291 320 S C -0.470 174.158 174.600 0.046 0.000 1.306 320 S CA 0.280 58.508 58.200 0.047 0.000 1.056 320 S CB -0.532 62.700 63.200 0.053 0.000 0.836 320 S HN 0.004 8.366 8.310 0.087 0.000 0.504 321 P HA -0.144 nan 4.420 nan 0.000 0.213 321 P C 1.585 178.906 177.300 0.035 0.000 1.170 321 P CA 2.536 65.650 63.100 0.024 0.000 0.893 321 P CB 0.359 32.066 31.700 0.012 0.000 0.784 322 E N -2.019 118.207 120.200 0.043 0.000 2.130 322 E HA -0.425 nan 4.350 nan 0.000 0.196 322 E C 2.419 179.067 176.600 0.080 0.000 0.998 322 E CA 3.716 60.149 56.400 0.054 0.000 0.806 322 E CB -0.578 29.156 29.700 0.057 0.000 0.738 322 E HN 0.017 8.401 8.360 0.039 0.000 0.459 323 D N -1.426 119.041 120.400 0.112 0.000 2.123 323 D HA -0.167 nan 4.640 nan 0.000 0.200 323 D C 2.287 178.625 176.300 0.064 0.000 0.976 323 D CA 3.563 57.661 54.000 0.162 0.000 0.831 323 D CB -0.339 40.607 40.800 0.243 0.000 0.974 323 D HN -0.433 7.972 8.370 0.103 0.027 0.469 324 V N 0.278 120.204 119.914 0.020 0.000 2.515 324 V HA -0.325 nan 4.120 nan 0.000 0.250 324 V C 2.338 178.406 176.094 -0.043 0.000 1.058 324 V CA 3.852 66.125 62.300 -0.044 0.000 1.064 324 V CB -0.872 30.943 31.823 -0.013 0.000 0.675 324 V HN -0.339 7.877 8.190 0.043 0.000 0.461 325 T N 2.189 116.741 114.554 -0.003 0.000 2.708 325 T HA -0.405 nan 4.350 nan 0.000 0.266 325 T C 1.414 176.120 174.700 0.012 0.000 1.037 325 T CA 5.228 67.331 62.100 0.005 0.000 1.146 325 T CB -0.614 68.264 68.868 0.016 0.000 0.865 325 T HN 0.314 8.562 8.240 0.012 0.000 0.435 326 E N 1.893 122.117 120.200 0.039 0.000 2.085 326 E HA -0.374 nan 4.350 nan 0.000 0.194 326 E C 1.915 178.543 176.600 0.047 0.000 0.994 326 E CA 3.091 59.536 56.400 0.077 0.000 0.801 326 E CB -0.016 29.784 29.700 0.168 0.000 0.743 326 E HN -0.265 8.050 8.360 0.053 0.077 0.453 327 L N -0.562 120.608 121.223 -0.089 0.000 2.093 327 L HA -0.249 nan 4.340 nan 0.000 0.208 327 L C 1.765 178.607 176.870 -0.046 0.000 1.085 327 L CA 2.951 57.641 54.840 -0.250 0.000 0.755 327 L CB -0.165 41.563 42.059 -0.551 0.000 0.904 327 L HN -0.333 7.755 8.230 -0.110 0.075 0.435 328 L N -2.243 118.986 121.223 0.009 0.000 2.141 328 L HA -0.480 nan 4.340 nan 0.000 0.209 328 L C 2.042 178.946 176.870 0.055 0.000 1.094 328 L CA 3.272 58.157 54.840 0.075 0.000 0.763 328 L CB -0.636 41.436 42.059 0.022 0.000 0.908 328 L HN -0.047 8.078 8.230 -0.025 0.091 0.437 329 E N 0.348 120.556 120.200 0.013 0.000 2.028 329 E HA -0.379 nan 4.350 nan 0.000 0.191 329 E C 2.561 179.139 176.600 -0.038 0.000 0.988 329 E CA 3.345 59.746 56.400 0.003 0.000 0.799 329 E CB -0.149 29.552 29.700 0.003 0.000 0.755 329 E HN -0.235 8.130 8.360 0.008 0.000 0.447 330 I N -0.326 120.183 120.570 -0.102 0.000 2.248 330 I HA -0.543 nan 4.170 nan 0.000 0.248 330 I C 2.374 178.219 176.117 -0.453 0.000 1.107 330 I CA 3.798 64.922 61.300 -0.293 0.000 1.373 330 I CB -0.246 37.578 38.000 -0.294 0.000 1.055 330 I HN -0.492 7.679 8.210 -0.064 0.000 0.418 331 Y N -1.943 118.229 120.300 -0.214 0.000 2.163 331 Y HA -0.410 nan 4.550 nan 0.000 0.288 331 Y C 2.358 178.219 175.900 -0.065 0.000 1.136 331 Y CA 3.616 61.625 58.100 -0.152 0.000 1.147 331 Y CB 0.101 38.497 38.460 -0.106 0.000 0.987 331 Y HN -0.289 7.846 8.280 -0.071 0.102 0.509 332 Q N -3.114 116.759 119.800 0.122 0.000 2.392 332 Q HA -0.067 nan 4.340 nan 0.000 0.203 332 Q C 1.762 177.812 176.000 0.083 0.000 0.917 332 Q CA 0.988 56.852 55.803 0.102 0.000 0.939 332 Q CB 0.154 28.935 28.738 0.072 0.000 1.063 332 Q HN -0.059 8.273 8.270 0.103 0.000 0.516 333 K N 0.928 121.367 120.400 0.064 0.000 2.362 333 K HA -0.212 nan 4.320 nan 0.000 0.200 333 K C 0.214 176.937 176.600 0.204 0.000 1.046 333 K CA 1.469 57.815 56.287 0.098 0.000 0.952 333 K CB 0.101 32.649 32.500 0.079 0.000 0.753 333 K HN 0.189 8.411 8.250 0.017 0.039 0.466 334 H N -2.394 116.674 119.070 -0.002 0.000 2.638 334 H HA 0.078 nan 4.556 nan 0.000 0.293 334 H C -1.686 173.654 175.328 0.021 0.000 1.316 334 H CA -0.863 55.181 56.048 -0.007 0.000 1.099 334 H CB -0.285 29.452 29.762 -0.041 0.000 1.515 334 H HN -0.656 7.564 8.280 0.168 0.161 0.505 335 A N 0.000 122.890 122.820 0.117 0.000 2.254 335 A HA 0.000 nan 4.320 nan 0.000 0.244 335 A CA 0.000 52.083 52.037 0.077 0.000 0.836 335 A CB 0.000 19.046 19.000 0.077 0.000 0.831 335 A HN 0.000 8.146 8.150 0.104 0.066 0.486