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 1yxi_1_A DATA FIRST_RESID 7 DATA SEQUENCE DTNIVTLTRF VMEEGRKARG TGEMTQLLNS LCTAVKAIST AVRKAGILHL DATA SEQUENCE YGIAGSTNVT GDQVKKLDVL SNDLVINVLK SSFATCVLVS EEDKNAIIVE DATA SEQUENCE PEKRGKYVVC FDPLDGSSNI DCLVSIGTIF GIYRKNSTDE PSEKDALQPG DATA SEQUENCE RNLVAAGYAL YGSATMLVLA MVNGVNCFML DPAIGEFILV DRDVKIKKKG 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 0.000 176.309 176.300 0.015 0.000 2.045 7 D CA 0.000 54.008 54.000 0.014 0.000 0.868 7 D CB 0.000 40.806 40.800 0.010 0.000 0.688 8 T N -2.248 112.315 114.554 0.015 0.000 3.134 8 T HA 0.245 4.579 4.350 -0.027 0.000 0.260 8 T C 0.306 175.018 174.700 0.020 0.000 1.027 8 T CA -0.336 61.773 62.100 0.015 0.000 0.913 8 T CB -0.385 68.490 68.868 0.012 0.000 1.046 8 T HN 0.038 nan 8.240 nan 0.000 0.553 9 N N 1.431 120.146 118.700 0.025 0.000 2.844 9 N HA 0.332 5.056 4.740 -0.027 0.000 0.268 9 N C -0.778 174.758 175.510 0.044 0.000 1.574 9 N CA -0.664 52.405 53.050 0.032 0.000 0.838 9 N CB -0.004 38.502 38.487 0.031 0.000 1.177 9 N HN 0.393 nan 8.380 nan 0.000 0.495 10 I N 1.391 121.988 120.570 0.045 0.000 2.581 10 I HA 0.033 4.187 4.170 -0.027 0.000 0.285 10 I C 0.127 176.296 176.117 0.087 0.000 1.129 10 I CA -0.353 60.983 61.300 0.059 0.000 1.397 10 I CB 0.624 38.654 38.000 0.050 0.000 1.399 10 I HN 0.052 nan 8.210 nan 0.000 0.537 11 V N 6.500 126.481 119.914 0.112 0.000 2.222 11 V HA 0.051 4.155 4.120 -0.027 0.000 0.253 11 V C 0.947 177.176 176.094 0.225 0.000 1.210 11 V CA -0.392 62.010 62.300 0.171 0.000 1.079 11 V CB -0.144 31.790 31.823 0.186 0.000 1.265 11 V HN 0.891 nan 8.190 nan 0.000 0.494 12 T N 1.008 115.679 114.554 0.194 0.000 2.788 12 T HA 0.319 4.653 4.350 -0.027 0.000 0.287 12 T C 1.292 176.111 174.700 0.198 0.000 1.007 12 T CA -0.387 61.828 62.100 0.192 0.000 1.005 12 T CB 1.381 70.318 68.868 0.115 0.000 1.012 12 T HN 0.310 nan 8.240 nan 0.000 0.530 13 L N 0.663 121.888 121.223 0.003 0.000 2.083 13 L HA -0.080 4.244 4.340 -0.027 0.000 0.209 13 L C 2.634 179.400 176.870 -0.174 0.000 1.083 13 L CA 1.878 56.412 54.840 -0.510 0.000 0.752 13 L CB -0.980 40.557 42.059 -0.870 0.000 0.899 13 L HN 0.928 nan 8.230 nan 0.000 0.433 14 T N -0.409 114.105 114.554 -0.067 0.000 2.708 14 T HA -0.247 4.087 4.350 -0.027 0.000 0.266 14 T C 1.954 176.677 174.700 0.038 0.000 1.037 14 T CA 1.692 63.779 62.100 -0.023 0.000 1.146 14 T CB -0.274 68.590 68.868 -0.006 0.000 0.865 14 T HN 0.362 nan 8.240 nan 0.000 0.435 15 R N -0.217 120.332 120.500 0.082 0.000 2.073 15 R HA -0.097 4.227 4.340 -0.027 0.000 0.234 15 R C 2.277 178.649 176.300 0.119 0.000 1.134 15 R CA 1.471 57.626 56.100 0.091 0.000 0.952 15 R CB -0.612 29.753 30.300 0.108 0.000 0.850 15 R HN 0.388 nan 8.270 nan 0.000 0.433 16 F N 0.958 120.947 119.950 0.065 0.000 2.043 16 F HA -0.292 4.219 4.527 -0.026 0.000 0.297 16 F C 2.217 178.051 175.800 0.057 0.000 1.121 16 F CA 2.019 60.085 58.000 0.110 0.000 1.199 16 F CB -0.450 38.715 39.000 0.275 0.000 0.968 16 F HN -0.175 nan 8.300 nan 0.000 0.478 17 V N 0.515 120.574 119.914 0.243 0.000 2.295 17 V HA -0.384 3.720 4.120 -0.027 0.000 0.246 17 V C 2.441 178.545 176.094 0.017 0.000 1.049 17 V CA 2.271 64.639 62.300 0.113 0.000 1.024 17 V CB -0.687 31.157 31.823 0.036 0.000 0.648 17 V HN 0.507 nan 8.190 nan 0.000 0.447 18 M N -0.176 119.430 119.600 0.010 0.000 2.108 18 M HA -0.249 4.215 4.480 -0.027 0.000 0.261 18 M C 2.159 178.442 176.300 -0.027 0.000 1.066 18 M CA 2.159 57.456 55.300 -0.005 0.000 1.107 18 M CB -0.197 32.405 32.600 0.003 0.000 1.356 18 M HN 0.382 nan 8.290 nan 0.000 0.406 19 E N -0.583 119.585 120.200 -0.054 0.000 2.482 19 E HA -0.203 4.131 4.350 -0.027 0.000 0.196 19 E C 1.482 177.998 176.600 -0.140 0.000 1.047 19 E CA 0.782 57.126 56.400 -0.092 0.000 0.869 19 E CB 0.260 29.892 29.700 -0.113 0.000 0.836 19 E HN 0.523 nan 8.360 nan 0.000 0.520 20 E N -0.761 119.356 120.200 -0.137 0.000 2.057 20 E HA 0.030 4.364 4.350 -0.027 0.000 0.191 20 E C 1.873 178.446 176.600 -0.046 0.000 0.959 20 E CA 1.219 57.543 56.400 -0.126 0.000 0.828 20 E CB -0.684 28.962 29.700 -0.090 0.000 0.800 20 E HN 0.171 nan 8.360 nan 0.000 0.460 21 G N 0.340 109.131 108.800 -0.015 0.000 2.564 21 G HA2 -0.282 3.662 3.960 -0.027 0.000 0.216 21 G HA3 -0.282 3.662 3.960 -0.027 0.000 0.216 21 G C 1.619 176.520 174.900 0.001 0.000 1.124 21 G CA 0.755 45.860 45.100 0.008 0.000 0.764 21 G HN 0.106 nan 8.290 nan 0.000 0.550 22 R N 0.803 121.294 120.500 -0.016 0.000 2.081 22 R HA 0.010 4.333 4.340 -0.027 0.000 0.235 22 R C 2.477 178.770 176.300 -0.011 0.000 1.131 22 R CA 1.508 57.598 56.100 -0.015 0.000 0.960 22 R CB -0.332 29.951 30.300 -0.029 0.000 0.856 22 R HN 0.371 nan 8.270 nan 0.000 0.436 23 K N -0.560 119.830 120.400 -0.016 0.000 2.020 23 K HA -0.110 4.194 4.320 -0.027 0.000 0.212 23 K C 0.762 177.363 176.600 0.002 0.000 1.050 23 K CA 1.653 57.934 56.287 -0.010 0.000 0.929 23 K CB -0.202 32.292 32.500 -0.011 0.000 0.714 23 K HN 0.193 nan 8.250 nan 0.000 0.443 24 A N 1.850 124.676 122.820 0.010 0.000 3.249 24 A HA 0.218 4.522 4.320 -0.027 0.000 0.297 24 A C -0.523 177.073 177.584 0.021 0.000 1.302 24 A CA -0.589 51.459 52.037 0.018 0.000 1.074 24 A CB -0.040 18.978 19.000 0.029 0.000 1.132 24 A HN 0.115 nan 8.150 nan 0.000 0.575 25 R N 0.672 121.180 120.500 0.013 0.000 3.491 25 R HA 0.020 4.344 4.340 -0.027 0.000 0.269 25 R C 0.772 177.084 176.300 0.020 0.000 0.661 25 R CA 1.159 57.267 56.100 0.013 0.000 1.041 25 R CB -0.737 29.568 30.300 0.007 0.000 0.934 25 R HN 0.660 nan 8.270 nan 0.000 0.360 26 G N 1.057 109.874 108.800 0.029 0.000 2.971 26 G HA2 0.214 4.157 3.960 -0.027 0.000 0.235 26 G HA3 0.214 4.157 3.960 -0.027 0.000 0.235 26 G C 0.530 175.449 174.900 0.031 0.000 1.351 26 G CA 0.020 45.142 45.100 0.036 0.000 1.039 26 G HN 0.567 nan 8.290 nan 0.000 0.563 27 T N -3.385 111.191 114.554 0.037 0.000 3.035 27 T HA 0.269 4.603 4.350 -0.027 0.000 0.268 27 T C 1.890 176.615 174.700 0.041 0.000 1.109 27 T CA 1.288 63.405 62.100 0.029 0.000 1.119 27 T CB -0.170 68.712 68.868 0.022 0.000 0.900 27 T HN 2.208 nan 8.240 nan 0.000 0.503 28 G N 2.091 110.927 108.800 0.060 0.000 2.159 28 G HA2 -0.329 3.615 3.960 -0.027 0.000 0.256 28 G HA3 -0.329 3.615 3.960 -0.027 0.000 0.256 28 G C 0.640 175.586 174.900 0.076 0.000 0.977 28 G CA 0.500 45.633 45.100 0.055 0.000 0.652 28 G HN 0.766 nan 8.290 nan 0.000 0.531 29 E N -0.718 119.556 120.200 0.124 0.000 2.418 29 E HA 0.084 4.418 4.350 -0.027 0.000 0.197 29 E C 2.185 178.891 176.600 0.177 0.000 1.026 29 E CA 1.095 57.593 56.400 0.162 0.000 0.862 29 E CB -0.152 29.663 29.700 0.192 0.000 0.799 29 E HN 0.565 nan 8.360 nan 0.000 0.518 30 M N 1.732 121.429 119.600 0.162 0.000 2.175 30 M HA -0.045 4.419 4.480 -0.027 0.000 0.264 30 M C 1.874 178.124 176.300 -0.082 0.000 1.063 30 M CA 1.766 57.025 55.300 -0.069 0.000 1.119 30 M CB -0.467 32.079 32.600 -0.090 0.000 1.377 30 M HN -0.033 nan 8.290 nan 0.000 0.415 31 T N 0.535 115.076 114.554 -0.022 0.000 2.821 31 T HA -0.130 4.204 4.350 -0.027 0.000 0.267 31 T C 1.720 176.395 174.700 -0.041 0.000 1.046 31 T CA 1.663 63.740 62.100 -0.038 0.000 1.139 31 T CB -0.183 68.679 68.868 -0.010 0.000 0.871 31 T HN 0.555 nan 8.240 nan 0.000 0.454 32 Q N 0.305 120.103 119.800 -0.004 0.000 2.079 32 Q HA -0.039 4.285 4.340 -0.027 0.000 0.200 32 Q C 2.338 178.318 176.000 -0.033 0.000 0.974 32 Q CA 0.982 56.789 55.803 0.008 0.000 0.840 32 Q CB -0.364 28.413 28.738 0.065 0.000 0.898 32 Q HN 0.318 nan 8.270 nan 0.000 0.430 33 L N 0.846 122.038 121.223 -0.052 0.000 1.994 33 L HA -0.155 4.169 4.340 -0.027 0.000 0.208 33 L C 1.916 178.665 176.870 -0.202 0.000 1.071 33 L CA 1.736 56.506 54.840 -0.117 0.000 0.745 33 L CB -0.708 41.265 42.059 -0.144 0.000 0.892 33 L HN 0.203 nan 8.230 nan 0.000 0.431 34 L N -0.247 120.844 121.223 -0.220 0.000 2.083 34 L HA -0.187 4.137 4.340 -0.027 0.000 0.209 34 L C 2.428 179.148 176.870 -0.250 0.000 1.083 34 L CA 1.017 55.685 54.840 -0.286 0.000 0.752 34 L CB -0.825 41.081 42.059 -0.256 0.000 0.899 34 L HN 0.393 nan 8.230 nan 0.000 0.433 35 N N -0.208 118.395 118.700 -0.162 0.000 2.084 35 N HA -0.147 4.577 4.740 -0.027 0.000 0.190 35 N C 2.055 177.498 175.510 -0.112 0.000 1.030 35 N CA 1.652 54.635 53.050 -0.112 0.000 0.849 35 N CB -0.190 38.262 38.487 -0.059 0.000 1.012 35 N HN 0.176 nan 8.380 nan 0.000 0.423 36 S N 1.167 116.796 115.700 -0.119 0.000 2.356 36 S HA -0.104 4.350 4.470 -0.027 0.000 0.223 36 S C 1.943 176.441 174.600 -0.171 0.000 1.032 36 S CA 0.577 58.704 58.200 -0.121 0.000 1.005 36 S CB -0.383 62.745 63.200 -0.119 0.000 0.867 36 S HN 0.206 nan 8.310 nan 0.000 0.449 37 L N 1.490 122.560 121.223 -0.256 0.000 2.042 37 L HA -0.099 4.225 4.340 -0.027 0.000 0.210 37 L C 2.307 179.007 176.870 -0.282 0.000 1.076 37 L CA 1.533 56.167 54.840 -0.343 0.000 0.749 37 L CB -0.963 40.768 42.059 -0.548 0.000 0.893 37 L HN 0.347 nan 8.230 nan 0.000 0.432 38 C N -1.197 117.941 119.300 -0.269 0.000 2.413 38 C HA -0.167 4.277 4.460 -0.027 0.000 0.277 38 C C 2.651 177.689 174.990 0.080 0.000 1.265 38 C CA 1.460 60.370 59.018 -0.180 0.000 1.752 38 C CB -1.240 26.422 27.740 -0.130 0.000 1.998 38 C HN 0.615 nan 8.230 nan 0.000 0.489 39 T N 0.756 115.315 114.554 0.008 0.000 2.821 39 T HA -0.081 4.253 4.350 -0.027 0.000 0.267 39 T C 2.082 176.790 174.700 0.013 0.000 1.046 39 T CA 1.534 63.650 62.100 0.027 0.000 1.139 39 T CB -0.308 68.552 68.868 -0.014 0.000 0.871 39 T HN 0.643 nan 8.240 nan 0.000 0.454 40 A N 0.889 123.686 122.820 -0.039 0.000 1.898 40 A HA -0.018 4.286 4.320 -0.027 0.000 0.216 40 A C 2.543 180.138 177.584 0.020 0.000 1.181 40 A CA 1.164 53.174 52.037 -0.045 0.000 0.620 40 A CB -0.946 17.983 19.000 -0.118 0.000 0.819 40 A HN 0.346 nan 8.150 nan 0.000 0.442 41 V N 0.195 120.145 119.914 0.061 0.000 2.407 41 V HA -0.260 3.844 4.120 -0.027 0.000 0.248 41 V C 2.431 178.707 176.094 0.304 0.000 1.055 41 V CA 2.299 64.730 62.300 0.219 0.000 1.049 41 V CB -0.626 31.302 31.823 0.174 0.000 0.662 41 V HN 0.530 nan 8.190 nan 0.000 0.455 42 K N 0.003 120.563 120.400 0.266 0.000 2.097 42 K HA -0.064 4.240 4.320 -0.027 0.000 0.205 42 K C 2.309 178.939 176.600 0.049 0.000 1.050 42 K CA 1.321 57.700 56.287 0.153 0.000 0.938 42 K CB -0.326 32.222 32.500 0.079 0.000 0.718 42 K HN 0.476 nan 8.250 nan 0.000 0.442 43 A N 1.447 124.284 122.820 0.027 0.000 1.898 43 A HA -0.126 4.178 4.320 -0.027 0.000 0.216 43 A C 2.083 179.631 177.584 -0.059 0.000 1.181 43 A CA 1.184 53.209 52.037 -0.020 0.000 0.620 43 A CB -0.517 18.468 19.000 -0.024 0.000 0.819 43 A HN 0.153 nan 8.150 nan 0.000 0.442 44 I N -0.810 119.720 120.570 -0.067 0.000 2.179 44 I HA -0.221 3.933 4.170 -0.027 0.000 0.242 44 I C 2.827 178.739 176.117 -0.342 0.000 1.088 44 I CA 1.502 62.688 61.300 -0.191 0.000 1.357 44 I CB -0.335 37.553 38.000 -0.187 0.000 1.051 44 I HN 0.397 nan 8.210 nan 0.000 0.409 45 S N 0.221 115.764 115.700 -0.262 0.000 2.370 45 S HA -0.213 4.241 4.470 -0.027 0.000 0.226 45 S C 2.076 176.602 174.600 -0.123 0.000 1.033 45 S CA 2.356 60.439 58.200 -0.196 0.000 1.011 45 S CB -0.363 62.919 63.200 0.137 0.000 0.852 45 S HN 0.447 nan 8.310 nan 0.000 0.457 46 T N 1.859 116.363 114.554 -0.085 0.000 2.746 46 T HA 0.015 4.349 4.350 -0.027 0.000 0.267 46 T C 2.064 176.708 174.700 -0.094 0.000 1.039 46 T CA 1.350 63.406 62.100 -0.073 0.000 1.142 46 T CB -0.672 68.162 68.868 -0.058 0.000 0.866 46 T HN 0.529 nan 8.240 nan 0.000 0.444 47 A N 0.871 123.621 122.820 -0.117 0.000 1.930 47 A HA 0.004 4.308 4.320 -0.027 0.000 0.217 47 A C 2.577 180.071 177.584 -0.149 0.000 1.175 47 A CA 1.090 53.050 52.037 -0.128 0.000 0.627 47 A CB -0.899 18.026 19.000 -0.124 0.000 0.815 47 A HN 0.349 nan 8.150 nan 0.000 0.443 48 V N -0.132 119.677 119.914 -0.175 0.000 2.343 48 V HA -0.221 3.883 4.120 -0.027 0.000 0.247 48 V C 2.560 178.612 176.094 -0.070 0.000 1.051 48 V CA 2.197 64.411 62.300 -0.143 0.000 1.036 48 V CB -0.779 30.904 31.823 -0.233 0.000 0.654 48 V HN 0.443 nan 8.190 nan 0.000 0.451 49 R N 1.007 121.469 120.500 -0.063 0.000 2.293 49 R HA -0.102 4.222 4.340 -0.027 0.000 0.219 49 R C 1.468 177.747 176.300 -0.035 0.000 1.091 49 R CA 0.975 57.060 56.100 -0.024 0.000 1.004 49 R CB -0.265 30.024 30.300 -0.019 0.000 0.865 49 R HN 0.767 nan 8.270 nan 0.000 0.469 50 K N -2.797 117.557 120.400 -0.077 0.000 2.734 50 K HA 0.429 4.733 4.320 -0.027 0.000 0.200 50 K C 0.912 177.396 176.600 -0.193 0.000 1.120 50 K CA 0.298 56.523 56.287 -0.103 0.000 1.067 50 K CB 0.721 33.166 32.500 -0.092 0.000 0.771 50 K HN -0.068 nan 8.250 nan 0.000 0.481 51 A N 1.425 124.089 122.820 -0.259 0.000 1.892 51 A HA -0.118 4.186 4.320 -0.027 0.000 0.218 51 A C 2.243 179.356 177.584 -0.786 0.000 1.188 51 A CA 2.169 53.888 52.037 -0.531 0.000 0.631 51 A CB -1.252 17.349 19.000 -0.665 0.000 0.822 51 A HN 0.566 nan 8.150 nan 0.000 0.447 52 G N -0.236 108.135 108.800 -0.716 0.000 2.418 52 G HA2 -0.181 3.763 3.960 -0.027 0.000 0.217 52 G HA3 -0.181 3.763 3.960 -0.027 0.000 0.217 52 G C 1.506 176.168 174.900 -0.396 0.000 1.158 52 G CA 1.101 45.953 45.100 -0.413 0.000 0.771 52 G HN 0.505 nan 8.290 nan 0.000 0.545 53 I N 0.241 120.622 120.570 -0.314 0.000 2.394 53 I HA -0.050 4.103 4.170 -0.027 0.000 0.251 53 I C 2.195 178.060 176.117 -0.421 0.000 1.136 53 I CA 0.681 61.787 61.300 -0.323 0.000 1.425 53 I CB -0.037 37.859 38.000 -0.173 0.000 1.079 53 I HN 0.110 nan 8.210 nan 0.000 0.425 54 L N -0.125 120.894 121.223 -0.340 0.000 2.591 54 L HA 0.075 4.399 4.340 -0.027 0.000 0.228 54 L C 0.283 177.070 176.870 -0.139 0.000 1.133 54 L CA 0.101 54.818 54.840 -0.204 0.000 0.880 54 L CB -0.382 41.584 42.059 -0.156 0.000 1.033 54 L HN 0.332 nan 8.230 nan 0.000 0.450 55 H N -0.820 118.154 119.070 -0.160 0.000 2.826 55 H HA -0.151 4.390 4.556 -0.024 0.000 0.306 55 H C 0.931 176.171 175.328 -0.146 0.000 1.235 55 H CA 0.485 56.459 56.048 -0.123 0.000 1.150 55 H CB -1.714 28.013 29.762 -0.058 0.000 1.409 55 H HN 0.362 nan 8.280 nan 0.000 0.420 56 L N -0.443 120.642 121.223 -0.229 0.000 2.628 56 L HA 0.130 4.453 4.340 -0.027 0.000 0.229 56 L C 0.916 177.717 176.870 -0.116 0.000 1.137 56 L CA 0.212 54.945 54.840 -0.179 0.000 0.909 56 L CB 0.055 41.983 42.059 -0.218 0.000 1.137 56 L HN 0.175 nan 8.230 nan 0.000 0.470 57 Y N -0.010 120.304 120.300 0.024 0.000 2.316 57 Y HA 0.556 5.091 4.550 -0.026 0.000 0.324 57 Y C 1.177 177.096 175.900 0.030 0.000 1.267 57 Y CA -0.171 57.942 58.100 0.021 0.000 1.311 57 Y CB 1.361 39.832 38.460 0.017 0.000 1.267 57 Y HN 0.094 nan 8.280 nan 0.000 0.516 58 G N 0.893 109.817 108.800 0.208 0.000 2.498 58 G HA2 -0.098 3.846 3.960 -0.027 0.000 0.651 58 G HA3 -0.098 3.846 3.960 -0.027 0.000 0.651 58 G C -1.234 173.717 174.900 0.085 0.000 1.284 58 G CA -0.608 44.563 45.100 0.118 0.000 0.950 58 G HN 0.896 nan 8.290 nan 0.000 0.511 59 I N -2.263 118.343 120.570 0.059 0.000 2.918 59 I HA 0.821 4.975 4.170 -0.027 0.000 0.316 59 I C 1.121 177.259 176.117 0.036 0.000 1.001 59 I CA -0.413 60.913 61.300 0.045 0.000 1.142 59 I CB 1.934 39.955 38.000 0.035 0.000 1.356 59 I HN 1.253 nan 8.210 nan 0.000 0.524 60 A N 2.358 125.195 122.820 0.028 0.000 2.303 60 A HA 0.515 4.819 4.320 -0.027 0.000 0.217 60 A C 1.364 178.957 177.584 0.015 0.000 1.205 60 A CA 0.238 52.287 52.037 0.020 0.000 0.875 60 A CB -0.383 18.628 19.000 0.018 0.000 0.910 60 A HN 1.772 nan 8.150 nan 0.000 0.501 61 G N 0.158 108.967 108.800 0.015 0.000 2.370 61 G HA2 0.129 4.073 3.960 -0.027 0.000 0.268 61 G HA3 0.129 4.073 3.960 -0.027 0.000 0.268 61 G C -0.051 174.853 174.900 0.008 0.000 1.122 61 G CA 0.583 45.690 45.100 0.011 0.000 0.963 61 G HN 1.928 nan 8.290 nan 0.000 0.500 62 S N -1.827 113.878 115.700 0.008 0.000 2.578 62 S HA 0.807 5.260 4.470 -0.027 0.000 0.272 62 S C -0.762 173.839 174.600 0.001 0.000 1.145 62 S CA -0.094 58.108 58.200 0.002 0.000 0.835 62 S CB 2.193 65.393 63.200 -0.000 0.000 1.104 62 S HN 0.982 nan 8.310 nan 0.000 0.458 63 T N 2.867 117.418 114.554 -0.005 0.000 2.809 63 T HA 0.547 4.881 4.350 -0.027 0.000 0.284 63 T C 0.153 174.837 174.700 -0.026 0.000 0.992 63 T CA -0.695 61.399 62.100 -0.010 0.000 0.957 63 T CB 0.753 69.617 68.868 -0.007 0.000 0.942 63 T HN 0.846 nan 8.240 nan 0.000 0.439 64 N N 1.717 120.396 118.700 -0.036 0.000 2.255 64 N HA 0.065 4.789 4.740 -0.027 0.000 0.253 64 N C 1.605 177.054 175.510 -0.100 0.000 1.313 64 N CA -0.618 52.389 53.050 -0.070 0.000 0.912 64 N CB -0.284 38.155 38.487 -0.081 0.000 1.145 64 N HN 0.198 nan 8.380 nan 0.000 0.511 65 V N -1.686 118.116 119.914 -0.185 0.000 2.495 65 V HA -0.200 3.904 4.120 -0.027 0.000 0.260 65 V C -0.065 175.943 176.094 -0.143 0.000 1.097 65 V CA 2.393 64.550 62.300 -0.239 0.000 1.105 65 V CB -1.019 30.425 31.823 -0.630 0.000 0.678 65 V HN 0.877 nan 8.190 nan 0.000 0.469 66 T N -1.188 113.304 114.554 -0.103 0.000 3.509 66 T HA 0.558 4.892 4.350 -0.027 0.000 0.330 66 T C 0.463 175.151 174.700 -0.020 0.000 0.851 66 T CA 0.148 62.220 62.100 -0.047 0.000 1.057 66 T CB 0.781 69.629 68.868 -0.033 0.000 1.023 66 T HN 0.731 nan 8.240 nan 0.000 0.470 67 G N 3.838 112.632 108.800 -0.010 0.000 4.300 67 G HA2 -0.330 3.614 3.960 -0.027 0.000 0.222 67 G HA3 -0.330 3.614 3.960 -0.027 0.000 0.222 67 G C -0.029 174.877 174.900 0.010 0.000 1.344 67 G CA 0.507 45.610 45.100 0.005 0.000 1.014 67 G HN 0.729 nan 8.290 nan 0.000 0.641 68 D N 1.758 122.165 120.400 0.013 0.000 2.877 68 D HA 0.327 4.951 4.640 -0.027 0.000 0.220 68 D C 0.687 176.997 176.300 0.016 0.000 1.089 68 D CA 1.025 55.038 54.000 0.021 0.000 0.811 68 D CB 0.389 41.202 40.800 0.021 0.000 1.162 68 D HN 0.592 nan 8.370 nan 0.000 0.513 69 Q N 2.174 121.989 119.800 0.025 0.000 2.361 69 Q HA 0.263 4.587 4.340 -0.027 0.000 0.250 69 Q C -1.065 174.950 176.000 0.025 0.000 1.023 69 Q CA -0.561 55.256 55.803 0.023 0.000 0.915 69 Q CB 0.717 29.472 28.738 0.027 0.000 1.238 69 Q HN 0.289 nan 8.270 nan 0.000 0.451 70 V N 4.950 124.875 119.914 0.018 0.000 2.509 70 V HA -0.062 4.042 4.120 -0.027 0.000 0.297 70 V C 0.371 176.483 176.094 0.030 0.000 1.014 70 V CA 0.371 62.683 62.300 0.020 0.000 1.127 70 V CB 0.108 31.937 31.823 0.011 0.000 0.925 70 V HN 0.658 nan 8.190 nan 0.000 0.480 71 K N 3.902 124.326 120.400 0.039 0.000 2.106 71 K HA 0.397 4.701 4.320 -0.027 0.000 0.246 71 K C 1.072 177.699 176.600 0.044 0.000 0.987 71 K CA -0.593 55.725 56.287 0.051 0.000 0.904 71 K CB 0.819 33.360 32.500 0.067 0.000 1.071 71 K HN 0.443 nan 8.250 nan 0.000 0.453 72 K N 0.654 121.082 120.400 0.048 0.000 2.063 72 K HA -0.128 4.176 4.320 -0.027 0.000 0.208 72 K C 1.603 178.217 176.600 0.022 0.000 1.048 72 K CA 1.353 57.658 56.287 0.031 0.000 0.928 72 K CB -0.163 32.354 32.500 0.029 0.000 0.713 72 K HN 0.369 nan 8.250 nan 0.000 0.442 73 L N 1.074 122.316 121.223 0.031 0.000 2.291 73 L HA -0.163 4.161 4.340 -0.027 0.000 0.214 73 L C 1.777 178.666 176.870 0.030 0.000 1.120 73 L CA 0.711 55.562 54.840 0.018 0.000 0.799 73 L CB -0.317 41.758 42.059 0.027 0.000 0.925 73 L HN 0.187 nan 8.230 nan 0.000 0.446 74 D N -0.241 120.184 120.400 0.042 0.000 2.084 74 D HA -0.153 4.471 4.640 -0.027 0.000 0.194 74 D C 2.291 178.616 176.300 0.041 0.000 0.990 74 D CA 1.265 55.294 54.000 0.047 0.000 0.826 74 D CB -0.078 40.745 40.800 0.039 0.000 0.971 74 D HN 0.091 nan 8.370 nan 0.000 0.453 75 V N 1.330 121.261 119.914 0.029 0.000 2.295 75 V HA -0.219 3.885 4.120 -0.027 0.000 0.246 75 V C 2.532 178.638 176.094 0.021 0.000 1.049 75 V CA 1.168 63.482 62.300 0.023 0.000 1.024 75 V CB -0.550 31.282 31.823 0.015 0.000 0.648 75 V HN 0.125 nan 8.190 nan 0.000 0.447 76 L N 1.363 122.591 121.223 0.010 0.000 1.989 76 L HA -0.186 4.138 4.340 -0.027 0.000 0.211 76 L C 2.740 179.610 176.870 0.001 0.000 1.071 76 L CA 2.747 57.585 54.840 -0.003 0.000 0.749 76 L CB -0.961 41.085 42.059 -0.021 0.000 0.890 76 L HN 0.514 nan 8.230 nan 0.000 0.431 77 S N -0.850 114.856 115.700 0.011 0.000 2.382 77 S HA -0.232 4.222 4.470 -0.027 0.000 0.228 77 S C 1.956 176.590 174.600 0.056 0.000 1.027 77 S CA 1.347 59.562 58.200 0.025 0.000 0.991 77 S CB -1.124 62.106 63.200 0.051 0.000 0.823 77 S HN 0.631 nan 8.310 nan 0.000 0.469 78 N N 2.208 120.961 118.700 0.088 0.000 2.084 78 N HA -0.115 4.609 4.740 -0.027 0.000 0.190 78 N C 1.242 176.810 175.510 0.098 0.000 1.030 78 N CA 1.850 54.990 53.050 0.151 0.000 0.849 78 N CB -0.546 38.012 38.487 0.118 0.000 1.012 78 N HN 0.352 nan 8.380 nan 0.000 0.423 79 D N 0.111 120.539 120.400 0.046 0.000 2.097 79 D HA -0.115 4.508 4.640 -0.027 0.000 0.195 79 D C 2.068 178.362 176.300 -0.011 0.000 0.989 79 D CA 0.742 54.753 54.000 0.019 0.000 0.827 79 D CB -0.418 40.386 40.800 0.006 0.000 0.966 79 D HN 0.299 nan 8.370 nan 0.000 0.456 80 L N 0.341 121.550 121.223 -0.024 0.000 2.012 80 L HA -0.185 4.139 4.340 -0.027 0.000 0.210 80 L C 2.583 179.393 176.870 -0.100 0.000 1.073 80 L CA 0.799 55.608 54.840 -0.053 0.000 0.748 80 L CB -0.461 41.570 42.059 -0.048 0.000 0.891 80 L HN -0.036 nan 8.230 nan 0.000 0.431 81 V N -0.186 119.644 119.914 -0.140 0.000 2.295 81 V HA -0.290 3.814 4.120 -0.027 0.000 0.246 81 V C 2.431 178.350 176.094 -0.292 0.000 1.049 81 V CA 1.468 63.574 62.300 -0.322 0.000 1.024 81 V CB -0.415 31.032 31.823 -0.628 0.000 0.648 81 V HN 0.269 nan 8.190 nan 0.000 0.447 82 I N 0.759 121.257 120.570 -0.120 0.000 2.118 82 I HA -0.242 3.912 4.170 -0.027 0.000 0.241 82 I C 2.405 178.482 176.117 -0.065 0.000 1.070 82 I CA 1.794 63.084 61.300 -0.017 0.000 1.327 82 I CB -1.524 36.519 38.000 0.072 0.000 1.034 82 I HN 0.408 nan 8.210 nan 0.000 0.405 83 N N 0.970 119.630 118.700 -0.067 0.000 2.084 83 N HA -0.141 4.583 4.740 -0.027 0.000 0.190 83 N C 2.019 177.465 175.510 -0.106 0.000 1.030 83 N CA 1.921 54.925 53.050 -0.077 0.000 0.849 83 N CB -0.551 37.900 38.487 -0.060 0.000 1.012 83 N HN 0.460 nan 8.380 nan 0.000 0.423 84 V N -0.580 119.262 119.914 -0.121 0.000 2.427 84 V HA -0.080 4.024 4.120 -0.027 0.000 0.248 84 V C 2.248 178.252 176.094 -0.149 0.000 1.051 84 V CA 1.186 63.408 62.300 -0.130 0.000 1.048 84 V CB -0.890 30.852 31.823 -0.135 0.000 0.666 84 V HN 0.123 nan 8.190 nan 0.000 0.456 85 L N -0.328 120.794 121.223 -0.168 0.000 2.046 85 L HA -0.123 4.201 4.340 -0.027 0.000 0.208 85 L C 2.931 179.727 176.870 -0.125 0.000 1.077 85 L CA 2.134 56.884 54.840 -0.149 0.000 0.747 85 L CB -0.611 41.355 42.059 -0.154 0.000 0.896 85 L HN 0.299 nan 8.230 nan 0.000 0.432 86 K N 0.061 120.383 120.400 -0.130 0.000 2.026 86 K HA -0.141 4.163 4.320 -0.027 0.000 0.208 86 K C 2.211 178.625 176.600 -0.311 0.000 1.048 86 K CA 1.761 57.949 56.287 -0.165 0.000 0.929 86 K CB -0.220 32.200 32.500 -0.132 0.000 0.713 86 K HN 0.334 nan 8.250 nan 0.000 0.439 87 S N 0.674 116.198 115.700 -0.293 0.000 2.547 87 S HA -0.093 4.361 4.470 -0.027 0.000 0.235 87 S C 1.867 176.229 174.600 -0.397 0.000 0.980 87 S CA 1.187 59.142 58.200 -0.409 0.000 0.941 87 S CB -0.262 62.814 63.200 -0.206 0.000 0.763 87 S HN 0.288 nan 8.310 nan 0.000 0.532 88 S N 0.689 116.252 115.700 -0.228 0.000 2.481 88 S HA 0.071 4.524 4.470 -0.027 0.000 0.231 88 S C 0.678 175.348 174.600 0.116 0.000 0.996 88 S CA 0.175 58.350 58.200 -0.042 0.000 0.942 88 S CB -1.177 62.000 63.200 -0.039 0.000 0.768 88 S HN 0.531 nan 8.310 nan 0.000 0.520 89 F N -0.174 119.781 119.950 0.007 0.000 3.084 89 F HA -0.259 4.251 4.527 -0.028 0.000 0.286 89 F C 1.198 177.018 175.800 0.033 0.000 0.855 89 F CA 0.391 58.400 58.000 0.015 0.000 1.091 89 F CB -1.751 37.254 39.000 0.009 0.000 1.177 89 F HN 0.440 nan 8.300 nan 0.000 0.542 90 A N -1.314 121.603 122.820 0.161 0.000 2.551 90 A HA 0.491 4.795 4.320 -0.027 0.000 0.252 90 A C 0.889 178.594 177.584 0.201 0.000 1.199 90 A CA 0.721 52.875 52.037 0.194 0.000 0.972 90 A CB 0.278 19.406 19.000 0.214 0.000 1.153 90 A HN 0.411 nan 8.150 nan 0.000 0.559 91 T N -3.897 110.728 114.554 0.118 0.000 2.924 91 T HA 0.477 4.811 4.350 -0.027 0.000 0.291 91 T C 0.584 175.328 174.700 0.073 0.000 1.045 91 T CA -0.012 62.156 62.100 0.115 0.000 1.015 91 T CB 1.471 70.392 68.868 0.088 0.000 1.103 91 T HN 0.697 nan 8.240 nan 0.000 0.496 92 C N 0.272 119.617 119.300 0.075 0.000 3.276 92 C HA 0.652 5.096 4.460 -0.027 0.000 0.512 92 C C -0.019 175.001 174.990 0.051 0.000 1.376 92 C CA -0.337 58.711 59.018 0.050 0.000 2.319 92 C CB -0.533 27.228 27.740 0.036 0.000 3.330 92 C HN 0.669 nan 8.230 nan 0.000 0.596 93 V N 2.570 122.527 119.914 0.072 0.000 2.638 93 V HA 0.573 4.677 4.120 -0.027 0.000 0.306 93 V C -0.842 175.313 176.094 0.102 0.000 1.052 93 V CA -0.177 62.164 62.300 0.068 0.000 0.885 93 V CB 1.804 33.658 31.823 0.052 0.000 0.999 93 V HN 0.400 nan 8.190 nan 0.000 0.424 94 L N 4.828 126.109 121.223 0.097 0.000 2.365 94 L HA 0.759 5.083 4.340 -0.027 0.000 0.273 94 L C -0.930 175.973 176.870 0.056 0.000 1.000 94 L CA -0.911 54.018 54.840 0.148 0.000 0.819 94 L CB 2.234 44.419 42.059 0.211 0.000 1.284 94 L HN 0.330 nan 8.230 nan 0.000 0.418 95 V N 1.661 121.573 119.914 -0.003 0.000 2.444 95 V HA 0.503 4.606 4.120 -0.027 0.000 0.294 95 V C -0.296 175.484 176.094 -0.523 0.000 1.022 95 V CA -0.302 61.907 62.300 -0.152 0.000 0.850 95 V CB 1.928 33.725 31.823 -0.045 0.000 0.992 95 V HN 0.819 nan 8.190 nan 0.000 0.426 96 S N 2.509 117.855 115.700 -0.589 0.000 2.526 96 S HA 0.362 4.816 4.470 -0.027 0.000 0.293 96 S C 0.789 174.987 174.600 -0.669 0.000 1.092 96 S CA -0.475 57.144 58.200 -0.967 0.000 0.980 96 S CB 1.993 64.704 63.200 -0.814 0.000 1.048 96 S HN 0.897 nan 8.310 nan 0.000 0.483 97 E N 1.877 121.462 120.200 -1.024 0.000 2.171 97 E HA -0.181 4.153 4.350 -0.027 0.000 0.197 97 E C 0.631 177.071 176.600 -0.267 0.000 0.997 97 E CA 1.338 57.310 56.400 -0.712 0.000 0.810 97 E CB 0.069 29.464 29.700 -0.508 0.000 0.738 97 E HN 0.650 nan 8.360 nan 0.000 0.467 98 E N 0.749 120.809 120.200 -0.233 0.000 2.435 98 E HA 0.006 4.340 4.350 -0.027 0.000 0.195 98 E C -0.234 176.312 176.600 -0.089 0.000 1.029 98 E CA 0.438 56.766 56.400 -0.121 0.000 0.865 98 E CB 0.096 29.758 29.700 -0.064 0.000 0.833 98 E HN 0.268 nan 8.360 nan 0.000 0.510 99 D N 0.709 121.062 120.400 -0.078 0.000 2.308 99 D HA 0.079 4.703 4.640 -0.027 0.000 0.242 99 D C 0.901 177.256 176.300 0.092 0.000 1.059 99 D CA -0.246 53.747 54.000 -0.012 0.000 0.830 99 D CB 2.141 42.930 40.800 -0.018 0.000 1.161 99 D HN -0.131 nan 8.370 nan 0.000 0.494 100 K N 2.106 122.539 120.400 0.055 0.000 2.044 100 K HA -0.171 4.133 4.320 -0.027 0.000 0.210 100 K C 0.085 176.807 176.600 0.204 0.000 1.049 100 K CA 1.298 57.645 56.287 0.100 0.000 0.927 100 K CB 0.221 32.740 32.500 0.031 0.000 0.713 100 K HN 0.368 nan 8.250 nan 0.000 0.443 101 N N -1.196 117.568 118.700 0.106 0.000 2.402 101 N HA 0.365 5.088 4.740 -0.027 0.000 0.294 101 N C -1.458 174.068 175.510 0.027 0.000 1.203 101 N CA -0.594 52.493 53.050 0.062 0.000 0.838 101 N CB 1.728 40.236 38.487 0.036 0.000 1.306 101 N HN 0.161 nan 8.380 nan 0.000 0.510 102 A N 0.615 123.434 122.820 -0.003 0.000 2.483 102 A HA 0.302 4.606 4.320 -0.027 0.000 0.238 102 A C -0.202 177.386 177.584 0.007 0.000 1.070 102 A CA 0.050 52.080 52.037 -0.012 0.000 0.770 102 A CB -0.289 18.701 19.000 -0.017 0.000 1.008 102 A HN 0.622 nan 8.150 nan 0.000 0.497 103 I N 2.878 123.458 120.570 0.017 0.000 2.321 103 I HA 0.192 4.346 4.170 -0.027 0.000 0.291 103 I C -0.499 175.636 176.117 0.031 0.000 0.998 103 I CA -0.422 60.894 61.300 0.028 0.000 1.227 103 I CB 1.089 39.115 38.000 0.044 0.000 1.368 103 I HN 0.383 nan 8.210 nan 0.000 0.466 104 I N 7.359 127.943 120.570 0.022 0.000 2.325 104 I HA 0.196 4.350 4.170 -0.027 0.000 0.291 104 I C 0.353 176.481 176.117 0.018 0.000 1.019 104 I CA -0.543 60.770 61.300 0.021 0.000 1.302 104 I CB 1.125 39.133 38.000 0.014 0.000 1.401 104 I HN 0.147 nan 8.210 nan 0.000 0.485 105 V N 6.698 126.624 119.914 0.020 0.000 2.637 105 V HA 0.015 4.119 4.120 -0.027 0.000 0.296 105 V C 0.948 177.047 176.094 0.007 0.000 1.046 105 V CA -0.720 61.584 62.300 0.008 0.000 1.066 105 V CB 0.446 32.272 31.823 0.006 0.000 0.968 105 V HN 0.861 nan 8.190 nan 0.000 0.483 106 E N 6.010 126.209 120.200 -0.001 0.000 2.442 106 E HA -0.016 4.318 4.350 -0.027 0.000 0.262 106 E C -1.985 174.627 176.600 0.021 0.000 1.004 106 E CA -1.120 55.284 56.400 0.007 0.000 0.928 106 E CB 0.260 29.962 29.700 0.002 0.000 0.937 106 E HN 0.380 nan 8.360 nan 0.000 0.446 107 P HA -0.241 nan 4.420 nan 0.000 0.218 107 P C 0.610 177.947 177.300 0.062 0.000 1.154 107 P CA 1.777 64.899 63.100 0.037 0.000 0.872 107 P CB 0.126 31.843 31.700 0.029 0.000 0.790 108 E N -0.382 119.860 120.200 0.070 0.000 2.118 108 E HA -0.165 4.168 4.350 -0.027 0.000 0.195 108 E C 1.241 177.977 176.600 0.227 0.000 0.992 108 E CA 1.281 57.754 56.400 0.122 0.000 0.804 108 E CB -0.548 29.218 29.700 0.109 0.000 0.741 108 E HN 0.357 nan 8.360 nan 0.000 0.458 109 K N 0.218 120.696 120.400 0.130 0.000 2.399 109 K HA 0.217 4.521 4.320 -0.027 0.000 0.204 109 K C -0.152 176.501 176.600 0.088 0.000 1.023 109 K CA -0.243 56.084 56.287 0.067 0.000 1.127 109 K CB 0.677 32.992 32.500 -0.307 0.000 0.856 109 K HN -0.064 nan 8.250 nan 0.000 0.514 110 R N 0.896 121.462 120.500 0.110 0.000 2.543 110 R HA 0.189 4.513 4.340 -0.027 0.000 0.277 110 R C 0.516 176.878 176.300 0.103 0.000 1.074 110 R CA -0.006 56.142 56.100 0.080 0.000 1.076 110 R CB 0.846 31.178 30.300 0.054 0.000 0.993 110 R HN 0.165 nan 8.270 nan 0.000 0.459 111 G N 0.406 109.253 108.800 0.078 0.000 3.042 111 G HA2 0.220 4.164 3.960 -0.027 0.000 0.278 111 G HA3 0.220 4.164 3.960 -0.027 0.000 0.278 111 G C -0.094 174.803 174.900 -0.005 0.000 1.371 111 G CA -0.706 44.434 45.100 0.066 0.000 1.009 111 G HN 0.626 nan 8.290 nan 0.000 0.523 112 K N -1.312 119.016 120.400 -0.120 0.000 2.393 112 K HA 0.193 4.497 4.320 -0.027 0.000 0.193 112 K C -0.624 175.809 176.600 -0.280 0.000 1.026 112 K CA 0.095 56.240 56.287 -0.238 0.000 1.064 112 K CB 0.062 32.344 32.500 -0.363 0.000 0.833 112 K HN 0.331 nan 8.250 nan 0.000 0.521 113 Y N 1.052 121.382 120.300 0.049 0.000 2.376 113 Y HA 0.340 4.875 4.550 -0.026 0.000 0.325 113 Y C 0.134 176.081 175.900 0.078 0.000 1.199 113 Y CA -1.216 56.921 58.100 0.062 0.000 1.206 113 Y CB 1.606 40.093 38.460 0.045 0.000 1.229 113 Y HN -0.308 nan 8.280 nan 0.000 0.480 114 V N 3.406 123.504 119.914 0.307 0.000 2.417 114 V HA 0.512 4.616 4.120 -0.027 0.000 0.291 114 V C -0.779 175.483 176.094 0.279 0.000 1.024 114 V CA -0.882 61.566 62.300 0.246 0.000 0.861 114 V CB 1.538 33.496 31.823 0.225 0.000 0.985 114 V HN 0.504 nan 8.190 nan 0.000 0.436 115 V N 3.568 123.631 119.914 0.248 0.000 2.487 115 V HA 0.438 4.542 4.120 -0.027 0.000 0.298 115 V C -0.299 176.003 176.094 0.347 0.000 1.028 115 V CA -0.485 61.982 62.300 0.277 0.000 0.860 115 V CB 1.711 33.671 31.823 0.228 0.000 0.991 115 V HN 0.959 nan 8.190 nan 0.000 0.427 116 C N 6.193 125.701 119.300 0.346 0.000 2.351 116 C HA 0.917 5.361 4.460 -0.027 0.000 0.326 116 C C -0.286 174.937 174.990 0.388 0.000 1.272 116 C CA -0.774 58.416 59.018 0.288 0.000 1.650 116 C CB -0.103 27.824 27.740 0.312 0.000 2.257 116 C HN 0.872 nan 8.230 nan 0.000 0.505 117 F N 0.366 120.412 119.950 0.160 0.000 2.668 117 F HA 0.642 5.154 4.527 -0.025 0.000 0.309 117 F C -1.167 174.638 175.800 0.009 0.000 1.117 117 F CA -1.065 57.029 58.000 0.156 0.000 0.951 117 F CB 1.075 40.159 39.000 0.140 0.000 1.323 117 F HN 0.343 nan 8.300 nan 0.000 0.451 118 D N 3.775 124.340 120.400 0.276 0.000 2.472 118 D HA 0.369 4.993 4.640 -0.027 0.000 0.234 118 D C -1.714 174.770 176.300 0.308 0.000 1.088 118 D CA -2.692 51.397 54.000 0.147 0.000 0.882 118 D CB 1.745 42.698 40.800 0.256 0.000 1.037 118 D HN 0.299 nan 8.370 nan 0.000 0.520 119 P HA -0.112 nan 4.420 nan 0.000 0.216 119 P C 0.351 177.795 177.300 0.239 0.000 1.150 119 P CA 0.653 63.962 63.100 0.348 0.000 0.843 119 P CB 0.882 32.772 31.700 0.316 0.000 0.787 120 L N -0.437 120.901 121.223 0.191 0.000 2.541 120 L HA 0.416 4.740 4.340 -0.027 0.000 0.266 120 L C -1.426 175.534 176.870 0.150 0.000 0.966 120 L CA -0.720 54.229 54.840 0.183 0.000 0.871 120 L CB 2.044 44.185 42.059 0.136 0.000 1.232 120 L HN -0.287 nan 8.230 nan 0.000 0.408 121 D N 3.392 123.883 120.400 0.152 0.000 2.163 121 D HA 0.692 5.316 4.640 -0.027 0.000 0.248 121 D C 0.677 177.028 176.300 0.085 0.000 1.035 121 D CA 0.866 54.930 54.000 0.106 0.000 0.872 121 D CB 1.755 42.602 40.800 0.077 0.000 1.183 121 D HN 0.801 nan 8.370 nan 0.000 0.445 122 G N 2.244 111.085 108.800 0.070 0.000 2.173 122 G HA2 -0.267 3.677 3.960 -0.027 0.000 0.174 122 G HA3 -0.267 3.677 3.960 -0.027 0.000 0.174 122 G C 1.036 175.976 174.900 0.067 0.000 1.025 122 G CA 0.466 45.599 45.100 0.056 0.000 0.706 122 G HN 0.551 nan 8.290 nan 0.000 0.499 123 S N 0.341 116.086 115.700 0.074 0.000 2.372 123 S HA -0.234 4.220 4.470 -0.027 0.000 0.227 123 S C 2.838 177.474 174.600 0.060 0.000 1.044 123 S CA 2.866 61.108 58.200 0.070 0.000 1.050 123 S CB -0.293 62.949 63.200 0.069 0.000 0.901 123 S HN 1.856 nan 8.310 nan 0.000 0.447 124 S N 0.724 116.462 115.700 0.063 0.000 2.474 124 S HA 0.059 4.513 4.470 -0.027 0.000 0.235 124 S C 1.398 176.019 174.600 0.034 0.000 0.997 124 S CA 0.892 59.125 58.200 0.055 0.000 0.949 124 S CB -0.422 62.825 63.200 0.079 0.000 0.766 124 S HN 0.564 nan 8.310 nan 0.000 0.517 125 N N 0.756 119.475 118.700 0.032 0.000 2.280 125 N HA 0.366 5.089 4.740 -0.027 0.000 0.192 125 N C 1.176 176.686 175.510 0.001 0.000 1.109 125 N CA 0.061 53.119 53.050 0.012 0.000 0.855 125 N CB -0.051 38.444 38.487 0.013 0.000 0.974 125 N HN 0.471 nan 8.380 nan 0.000 0.482 126 I N 0.884 121.463 120.570 0.014 0.000 2.113 126 I HA -0.252 3.901 4.170 -0.027 0.000 0.238 126 I C 1.285 177.326 176.117 -0.127 0.000 1.070 126 I CA 1.311 62.625 61.300 0.023 0.000 1.332 126 I CB -0.094 37.959 38.000 0.088 0.000 1.044 126 I HN -0.071 nan 8.210 nan 0.000 0.402 127 D N 0.425 120.706 120.400 -0.198 0.000 2.263 127 D HA -0.129 4.495 4.640 -0.027 0.000 0.208 127 D C 1.810 177.899 176.300 -0.351 0.000 0.971 127 D CA 1.056 54.801 54.000 -0.426 0.000 0.867 127 D CB -0.313 40.341 40.800 -0.243 0.000 0.929 127 D HN 0.523 nan 8.370 nan 0.000 0.492 128 C N -0.818 118.373 119.300 -0.183 0.000 2.693 128 C HA 0.420 4.864 4.460 -0.027 0.000 0.286 128 C C 1.027 175.961 174.990 -0.093 0.000 1.277 128 C CA -0.704 58.241 59.018 -0.121 0.000 1.705 128 C CB -1.309 26.394 27.740 -0.061 0.000 1.879 128 C HN 0.162 nan 8.230 nan 0.000 0.607 129 L N -0.226 120.929 121.223 -0.113 0.000 4.232 129 L HA -0.160 4.164 4.340 -0.027 0.000 0.415 129 L C 0.513 177.386 176.870 0.004 0.000 1.168 129 L CA 0.592 55.413 54.840 -0.032 0.000 0.966 129 L CB -2.308 39.742 42.059 -0.015 0.000 2.052 129 L HN 0.470 nan 8.230 nan 0.000 0.887 130 V N -0.678 119.235 119.914 -0.002 0.000 2.881 130 V HA 0.292 4.396 4.120 -0.027 0.000 0.303 130 V C 1.357 177.468 176.094 0.028 0.000 1.070 130 V CA -0.206 62.099 62.300 0.008 0.000 1.074 130 V CB 1.644 33.465 31.823 -0.002 0.000 1.012 130 V HN 0.341 nan 8.190 nan 0.000 0.482 131 S N 4.136 119.850 115.700 0.023 0.000 2.573 131 S HA 0.225 4.679 4.470 -0.027 0.000 0.297 131 S C -0.069 174.558 174.600 0.045 0.000 1.280 131 S CA 0.179 58.401 58.200 0.036 0.000 1.061 131 S CB -0.321 62.878 63.200 -0.003 0.000 0.812 131 S HN 0.575 nan 8.310 nan 0.000 0.500 132 I N -1.047 119.589 120.570 0.111 0.000 3.343 132 I HA 1.049 5.203 4.170 -0.027 0.000 0.315 132 I C 0.243 176.474 176.117 0.191 0.000 1.153 132 I CA -1.226 60.157 61.300 0.139 0.000 0.952 132 I CB 1.908 40.016 38.000 0.178 0.000 1.287 132 I HN 0.677 nan 8.210 nan 0.000 0.472 133 G N 0.149 109.072 108.800 0.204 0.000 2.561 133 G HA2 0.597 4.541 3.960 -0.027 0.000 0.310 133 G HA3 0.597 4.541 3.960 -0.027 0.000 0.310 133 G C -1.738 173.291 174.900 0.216 0.000 1.292 133 G CA -0.446 44.700 45.100 0.077 0.000 0.811 133 G HN 0.689 nan 8.290 nan 0.000 0.482 134 T N 0.518 115.149 114.554 0.128 0.000 2.881 134 T HA 0.638 4.972 4.350 -0.027 0.000 0.290 134 T C -0.628 174.228 174.700 0.260 0.000 1.000 134 T CA -0.142 62.104 62.100 0.244 0.000 0.978 134 T CB 1.281 70.322 68.868 0.288 0.000 0.997 134 T HN 0.483 nan 8.240 nan 0.000 0.443 135 I N 3.981 124.724 120.570 0.288 0.000 2.569 135 I HA 0.737 4.891 4.170 -0.027 0.000 0.296 135 I C -0.962 175.370 176.117 0.358 0.000 1.028 135 I CA -1.176 60.270 61.300 0.242 0.000 1.082 135 I CB 1.642 39.734 38.000 0.154 0.000 1.264 135 I HN 0.651 nan 8.210 nan 0.000 0.429 136 F N 2.436 122.481 119.950 0.158 0.000 2.631 136 F HA 0.934 5.444 4.527 -0.027 0.000 0.308 136 F C -0.468 175.367 175.800 0.058 0.000 1.097 136 F CA -0.981 57.106 58.000 0.146 0.000 0.952 136 F CB 1.586 40.628 39.000 0.071 0.000 1.307 136 F HN 0.431 nan 8.300 nan 0.000 0.450 137 G N 2.347 111.245 108.800 0.162 0.000 2.687 137 G HA2 0.683 4.627 3.960 -0.027 0.000 0.301 137 G HA3 0.683 4.627 3.960 -0.027 0.000 0.301 137 G C -1.885 172.970 174.900 -0.074 0.000 1.416 137 G CA -0.926 44.121 45.100 -0.088 0.000 1.005 137 G HN 0.796 nan 8.290 nan 0.000 0.509 138 I N 1.492 121.911 120.570 -0.251 0.000 2.406 138 I HA 0.417 4.571 4.170 -0.027 0.000 0.290 138 I C -0.989 174.929 176.117 -0.332 0.000 0.999 138 I CA -0.818 60.378 61.300 -0.175 0.000 1.124 138 I CB 1.856 39.778 38.000 -0.130 0.000 1.289 138 I HN 0.377 nan 8.210 nan 0.000 0.441 139 Y N 4.104 124.462 120.300 0.096 0.000 2.549 139 Y HA 0.557 5.091 4.550 -0.026 0.000 0.339 139 Y C 0.144 176.181 175.900 0.228 0.000 1.053 139 Y CA -0.849 57.315 58.100 0.107 0.000 1.105 139 Y CB 1.527 40.023 38.460 0.059 0.000 1.258 139 Y HN 0.414 nan 8.280 nan 0.000 0.478 140 R N 2.067 122.773 120.500 0.345 0.000 2.265 140 R HA 0.255 4.579 4.340 -0.027 0.000 0.319 140 R C -0.546 175.813 176.300 0.099 0.000 1.006 140 R CA -0.833 55.373 56.100 0.178 0.000 0.880 140 R CB 0.737 31.110 30.300 0.121 0.000 1.077 140 R HN 0.671 nan 8.270 nan 0.000 0.454 141 K N 3.982 124.395 120.400 0.022 0.000 2.419 141 K HA -0.023 4.281 4.320 -0.027 0.000 0.282 141 K C -0.335 176.261 176.600 -0.006 0.000 1.056 141 K CA 0.047 56.340 56.287 0.009 0.000 1.035 141 K CB 0.329 32.821 32.500 -0.013 0.000 0.921 141 K HN 0.612 nan 8.250 nan 0.000 0.472 142 N N 2.639 121.339 118.700 0.000 0.000 2.839 142 N HA 0.089 4.813 4.740 -0.027 0.000 0.314 142 N C -1.261 174.243 175.510 -0.011 0.000 1.449 142 N CA -0.520 52.528 53.050 -0.003 0.000 1.050 142 N CB 0.910 39.400 38.487 0.005 0.000 1.364 142 N HN 0.177 nan 8.380 nan 0.000 0.512 143 S N -1.256 114.436 115.700 -0.013 0.000 2.588 143 S HA 0.422 4.876 4.470 -0.027 0.000 0.269 143 S C 0.342 174.934 174.600 -0.013 0.000 1.157 143 S CA -0.559 57.633 58.200 -0.013 0.000 0.824 143 S CB 1.829 65.020 63.200 -0.015 0.000 1.126 143 S HN 0.228 nan 8.310 nan 0.000 0.464 144 T N 0.992 115.540 114.554 -0.011 0.000 2.990 144 T HA 0.136 4.470 4.350 -0.027 0.000 0.249 144 T C 0.106 174.801 174.700 -0.008 0.000 1.039 144 T CA 0.147 62.241 62.100 -0.010 0.000 1.036 144 T CB -0.100 68.763 68.868 -0.008 0.000 0.994 144 T HN 0.531 nan 8.240 nan 0.000 0.489 145 D N 2.251 122.646 120.400 -0.008 0.000 2.352 145 D HA 0.054 4.678 4.640 -0.027 0.000 0.238 145 D C 0.546 176.843 176.300 -0.005 0.000 1.286 145 D CA 0.128 54.124 54.000 -0.006 0.000 0.923 145 D CB 0.555 41.350 40.800 -0.007 0.000 1.146 145 D HN 0.092 nan 8.370 nan 0.000 0.471 146 E N 1.175 121.373 120.200 -0.003 0.000 2.415 146 E HA 0.098 4.432 4.350 -0.027 0.000 0.262 146 E C -1.895 174.704 176.600 -0.001 0.000 1.038 146 E CA -1.206 55.194 56.400 -0.000 0.000 0.921 146 E CB -0.034 29.666 29.700 0.001 0.000 0.950 146 E HN 0.227 nan 8.360 nan 0.000 0.438 147 P HA -0.025 nan 4.420 nan 0.000 0.265 147 P C -0.523 176.778 177.300 0.003 0.000 1.193 147 P CA 0.163 63.265 63.100 0.004 0.000 0.765 147 P CB 0.731 32.438 31.700 0.011 0.000 0.823 148 S N 0.310 116.009 115.700 -0.001 0.000 2.688 148 S HA 0.210 4.663 4.470 -0.027 0.000 0.275 148 S C 0.974 175.568 174.600 -0.011 0.000 1.175 148 S CA -0.715 57.483 58.200 -0.005 0.000 0.818 148 S CB 1.420 64.615 63.200 -0.008 0.000 1.157 148 S HN 0.406 nan 8.310 nan 0.000 0.482 149 E N 0.631 120.822 120.200 -0.015 0.000 2.160 149 E HA -0.141 4.193 4.350 -0.027 0.000 0.195 149 E C 1.472 178.048 176.600 -0.040 0.000 0.991 149 E CA 1.237 57.622 56.400 -0.026 0.000 0.810 149 E CB -0.192 29.492 29.700 -0.026 0.000 0.742 149 E HN 0.584 nan 8.360 nan 0.000 0.466 150 K N 0.426 120.803 120.400 -0.037 0.000 2.211 150 K HA -0.157 4.147 4.320 -0.027 0.000 0.204 150 K C 1.525 178.086 176.600 -0.065 0.000 1.047 150 K CA 1.249 57.507 56.287 -0.049 0.000 0.935 150 K CB 0.010 32.487 32.500 -0.037 0.000 0.728 150 K HN 0.185 nan 8.250 nan 0.000 0.452 151 D N 0.496 120.865 120.400 -0.051 0.000 2.309 151 D HA -0.112 4.512 4.640 -0.027 0.000 0.212 151 D C 1.456 177.696 176.300 -0.101 0.000 0.968 151 D CA 0.872 54.838 54.000 -0.057 0.000 0.882 151 D CB 0.176 40.964 40.800 -0.019 0.000 0.918 151 D HN 0.241 nan 8.370 nan 0.000 0.503 152 A N 0.106 122.867 122.820 -0.098 0.000 2.238 152 A HA 0.130 4.434 4.320 -0.027 0.000 0.210 152 A C 1.425 178.880 177.584 -0.216 0.000 1.179 152 A CA -0.161 51.796 52.037 -0.134 0.000 0.827 152 A CB -0.023 18.949 19.000 -0.047 0.000 0.856 152 A HN 0.124 nan 8.150 nan 0.000 0.488 153 L N 1.403 122.520 121.223 -0.177 0.000 2.727 153 L HA 0.173 4.497 4.340 -0.027 0.000 0.237 153 L C -0.245 176.502 176.870 -0.205 0.000 1.370 153 L CA -0.014 54.727 54.840 -0.164 0.000 1.248 153 L CB -0.485 41.512 42.059 -0.104 0.000 1.556 153 L HN 0.433 nan 8.230 nan 0.000 0.420 154 Q N 1.653 121.242 119.800 -0.352 0.000 2.345 154 Q HA 0.476 4.799 4.340 -0.027 0.000 0.268 154 Q C -2.339 173.509 176.000 -0.254 0.000 1.054 154 Q CA -2.084 53.509 55.803 -0.349 0.000 0.835 154 Q CB 2.301 30.701 28.738 -0.562 0.000 1.339 154 Q HN 0.069 nan 8.270 nan 0.000 0.447 155 P HA -0.046 nan 4.420 nan 0.000 0.271 155 P C 0.334 177.715 177.300 0.136 0.000 1.218 155 P CA 0.156 63.262 63.100 0.011 0.000 0.780 155 P CB 0.769 32.481 31.700 0.020 0.000 0.901 156 G N 3.337 112.236 108.800 0.165 0.000 2.485 156 G HA2 -0.285 3.658 3.960 -0.027 0.000 0.221 156 G HA3 -0.285 3.658 3.960 -0.027 0.000 0.221 156 G C 1.461 176.474 174.900 0.188 0.000 1.115 156 G CA 0.491 45.722 45.100 0.219 0.000 0.751 156 G HN 0.693 nan 8.290 nan 0.000 0.567 157 R N -0.041 120.557 120.500 0.163 0.000 2.241 157 R HA 0.037 4.360 4.340 -0.027 0.000 0.224 157 R C 1.294 177.691 176.300 0.162 0.000 1.101 157 R CA 1.312 57.508 56.100 0.160 0.000 0.995 157 R CB -0.339 30.029 30.300 0.114 0.000 0.870 157 R HN 0.131 nan 8.270 nan 0.000 0.463 158 N N 0.656 119.478 118.700 0.204 0.000 2.398 158 N HA 0.128 4.852 4.740 -0.027 0.000 0.188 158 N C -0.083 175.543 175.510 0.194 0.000 1.122 158 N CA 0.151 53.336 53.050 0.225 0.000 0.866 158 N CB 0.151 38.780 38.487 0.237 0.000 0.970 158 N HN 0.179 nan 8.380 nan 0.000 0.462 159 L N 0.858 122.037 121.223 -0.074 0.000 2.485 159 L HA 0.004 4.328 4.340 -0.027 0.000 0.275 159 L C 1.528 178.140 176.870 -0.431 0.000 1.207 159 L CA -0.193 54.274 54.840 -0.621 0.000 0.855 159 L CB 0.815 42.200 42.059 -1.123 0.000 1.114 159 L HN 0.020 nan 8.230 nan 0.000 0.485 160 V N -0.408 119.305 119.914 -0.336 0.000 3.645 160 V HA 0.617 4.721 4.120 -0.027 0.000 0.275 160 V C 0.418 176.448 176.094 -0.106 0.000 1.356 160 V CA 0.514 62.756 62.300 -0.097 0.000 1.051 160 V CB 0.222 32.073 31.823 0.047 0.000 0.828 160 V HN 0.742 nan 8.190 nan 0.000 0.441 161 A N -0.444 122.202 122.820 -0.290 0.000 2.582 161 A HA 0.947 5.251 4.320 -0.027 0.000 0.297 161 A C -0.754 176.698 177.584 -0.220 0.000 1.059 161 A CA 0.129 52.095 52.037 -0.118 0.000 0.705 161 A CB 1.080 20.049 19.000 -0.052 0.000 1.279 161 A HN 1.844 nan 8.150 nan 0.000 0.404 162 A N 0.145 122.913 122.820 -0.087 0.000 2.608 162 A HA 1.062 5.366 4.320 -0.027 0.000 0.292 162 A C -0.032 177.286 177.584 -0.443 0.000 1.066 162 A CA 0.237 52.095 52.037 -0.297 0.000 0.676 162 A CB 0.924 19.783 19.000 -0.235 0.000 1.277 162 A HN 2.823 nan 8.150 nan 0.000 0.413 163 G N -0.983 107.181 108.800 -1.060 0.000 2.356 163 G HA2 0.704 4.648 3.960 -0.027 0.000 0.281 163 G HA3 0.704 4.648 3.960 -0.027 0.000 0.281 163 G C -1.509 172.883 174.900 -0.847 0.000 1.246 163 G CA 0.501 45.092 45.100 -0.850 0.000 0.889 163 G HN 2.297 nan 8.290 nan 0.000 0.486 164 Y N -2.504 117.594 120.300 -0.336 0.000 2.641 164 Y HA 0.831 5.364 4.550 -0.029 0.000 0.333 164 Y C -0.379 175.507 175.900 -0.023 0.000 1.174 164 Y CA -1.387 56.647 58.100 -0.110 0.000 1.057 164 Y CB 1.143 39.517 38.460 -0.143 0.000 1.322 164 Y HN 1.415 nan 8.280 nan 0.000 0.457 165 A N 2.374 125.275 122.820 0.135 0.000 2.287 165 A HA 0.695 4.999 4.320 -0.027 0.000 0.317 165 A C -1.812 175.560 177.584 -0.353 0.000 1.220 165 A CA -0.654 51.303 52.037 -0.132 0.000 0.835 165 A CB 0.986 19.877 19.000 -0.180 0.000 1.180 165 A HN 0.868 nan 8.150 nan 0.000 0.500 166 L N 3.138 124.179 121.223 -0.305 0.000 2.287 166 L HA 0.603 4.927 4.340 -0.027 0.000 0.287 166 L C -1.497 175.142 176.870 -0.386 0.000 1.022 166 L CA -0.295 54.346 54.840 -0.332 0.000 0.814 166 L CB 0.571 42.507 42.059 -0.205 0.000 1.217 166 L HN 0.571 nan 8.230 nan 0.000 0.420 167 Y N 5.434 125.757 120.300 0.039 0.000 2.817 167 Y HA 0.603 5.135 4.550 -0.030 0.000 0.339 167 Y C 0.955 176.864 175.900 0.015 0.000 1.281 167 Y CA -0.245 57.876 58.100 0.036 0.000 1.564 167 Y CB 0.214 38.701 38.460 0.046 0.000 1.628 167 Y HN 0.719 nan 8.280 nan 0.000 0.489 168 G N 0.276 109.117 108.800 0.068 0.000 3.134 168 G HA2 0.144 4.088 3.960 -0.027 0.000 0.158 168 G HA3 0.144 4.088 3.960 -0.027 0.000 0.158 168 G C 1.083 176.012 174.900 0.048 0.000 1.334 168 G CA 0.014 45.138 45.100 0.040 0.000 1.001 168 G HN 0.367 nan 8.290 nan 0.000 0.600 169 S N -0.646 115.072 115.700 0.030 0.000 2.419 169 S HA 0.338 4.792 4.470 -0.027 0.000 0.233 169 S C 0.945 175.565 174.600 0.033 0.000 1.016 169 S CA 1.161 59.380 58.200 0.032 0.000 0.974 169 S CB -0.280 62.937 63.200 0.028 0.000 0.786 169 S HN 1.331 nan 8.310 nan 0.000 0.492 170 A N 0.263 123.101 122.820 0.031 0.000 2.556 170 A HA 0.685 4.989 4.320 -0.027 0.000 0.294 170 A C -0.523 177.085 177.584 0.040 0.000 1.091 170 A CA -0.738 51.318 52.037 0.031 0.000 0.704 170 A CB 1.184 20.197 19.000 0.021 0.000 1.300 170 A HN 0.136 nan 8.150 nan 0.000 0.406 171 T N 1.634 116.225 114.554 0.061 0.000 2.767 171 T HA 0.537 4.871 4.350 -0.027 0.000 0.288 171 T C -0.355 174.399 174.700 0.091 0.000 0.963 171 T CA 0.256 62.414 62.100 0.097 0.000 1.019 171 T CB 0.396 69.382 68.868 0.196 0.000 0.923 171 T HN 0.598 nan 8.240 nan 0.000 0.468 172 M N 4.513 124.132 119.600 0.031 0.000 2.395 172 M HA 0.553 5.017 4.480 -0.027 0.000 0.307 172 M C -1.766 174.542 176.300 0.013 0.000 1.091 172 M CA -1.077 54.245 55.300 0.036 0.000 0.919 172 M CB 1.593 34.128 32.600 -0.109 0.000 1.662 172 M HN 0.365 nan 8.290 nan 0.000 0.440 173 L N 6.360 127.628 121.223 0.075 0.000 2.294 173 L HA 0.588 4.911 4.340 -0.027 0.000 0.283 173 L C -1.629 175.197 176.870 -0.073 0.000 1.015 173 L CA -0.519 54.268 54.840 -0.089 0.000 0.831 173 L CB 1.176 43.022 42.059 -0.354 0.000 1.217 173 L HN 0.583 nan 8.230 nan 0.000 0.420 174 V N 6.553 126.266 119.914 -0.335 0.000 2.364 174 V HA 0.361 4.464 4.120 -0.027 0.000 0.272 174 V C -0.097 175.805 176.094 -0.320 0.000 1.036 174 V CA -0.583 61.470 62.300 -0.412 0.000 0.880 174 V CB 1.717 32.995 31.823 -0.909 0.000 0.991 174 V HN 0.603 nan 8.190 nan 0.000 0.460 175 L N 5.500 126.683 121.223 -0.066 0.000 2.356 175 L HA 0.913 5.237 4.340 -0.027 0.000 0.277 175 L C -0.020 176.867 176.870 0.030 0.000 0.996 175 L CA -0.204 54.645 54.840 0.014 0.000 0.822 175 L CB 1.512 43.633 42.059 0.104 0.000 1.256 175 L HN 0.693 nan 8.230 nan 0.000 0.413 176 A N 6.283 129.125 122.820 0.036 0.000 2.342 176 A HA 0.924 5.227 4.320 -0.027 0.000 0.323 176 A C -0.697 177.018 177.584 0.219 0.000 1.125 176 A CA -0.573 51.506 52.037 0.071 0.000 0.785 176 A CB 1.127 20.125 19.000 -0.004 0.000 1.221 176 A HN 0.801 nan 8.150 nan 0.000 0.463 177 M N 1.240 120.943 119.600 0.172 0.000 2.846 177 M HA 0.283 4.747 4.480 -0.027 0.000 0.282 177 M C 1.148 177.547 176.300 0.166 0.000 1.266 177 M CA -0.688 54.750 55.300 0.231 0.000 0.766 177 M CB 1.553 34.250 32.600 0.163 0.000 1.739 177 M HN 0.468 nan 8.290 nan 0.000 0.442 178 V N 1.133 121.155 119.914 0.181 0.000 2.317 178 V HA -0.301 3.803 4.120 -0.027 0.000 0.251 178 V C 1.095 177.219 176.094 0.049 0.000 1.065 178 V CA 2.682 65.056 62.300 0.124 0.000 1.049 178 V CB -0.529 31.362 31.823 0.114 0.000 0.651 178 V HN 0.821 nan 8.190 nan 0.000 0.450 179 N N -0.750 117.982 118.700 0.055 0.000 2.280 179 N HA 0.411 5.135 4.740 -0.027 0.000 0.192 179 N C 0.255 175.781 175.510 0.027 0.000 1.109 179 N CA 0.426 53.498 53.050 0.036 0.000 0.855 179 N CB 0.769 39.283 38.487 0.046 0.000 0.974 179 N HN 0.643 nan 8.380 nan 0.000 0.482 180 G N -0.279 108.531 108.800 0.016 0.000 2.341 180 G HA2 0.168 4.112 3.960 -0.027 0.000 0.293 180 G HA3 0.168 4.112 3.960 -0.027 0.000 0.293 180 G C -1.946 172.956 174.900 0.003 0.000 1.298 180 G CA -0.777 44.324 45.100 0.002 0.000 0.868 180 G HN -0.094 nan 8.290 nan 0.000 0.540 181 V N 1.400 121.303 119.914 -0.019 0.000 2.555 181 V HA 0.693 4.797 4.120 -0.027 0.000 0.302 181 V C -0.609 175.443 176.094 -0.070 0.000 1.038 181 V CA -1.043 61.233 62.300 -0.039 0.000 0.887 181 V CB 1.768 33.554 31.823 -0.063 0.000 0.991 181 V HN 0.691 nan 8.190 nan 0.000 0.434 182 N N 1.723 120.358 118.700 -0.108 0.000 2.235 182 N HA 0.517 5.241 4.740 -0.027 0.000 0.293 182 N C -1.447 173.838 175.510 -0.376 0.000 1.083 182 N CA -0.348 52.506 53.050 -0.326 0.000 0.801 182 N CB 2.271 40.411 38.487 -0.580 0.000 1.559 182 N HN 0.573 nan 8.380 nan 0.000 0.472 183 C N 1.724 120.715 119.300 -0.514 0.000 2.329 183 C HA 0.631 5.075 4.460 -0.027 0.000 0.329 183 C C -0.575 174.067 174.990 -0.580 0.000 1.275 183 C CA -0.660 58.153 59.018 -0.341 0.000 1.726 183 C CB -1.100 26.558 27.740 -0.136 0.000 2.291 183 C HN 0.542 nan 8.230 nan 0.000 0.514 184 F N 2.828 122.726 119.950 -0.085 0.000 2.493 184 F HA 0.557 5.066 4.527 -0.031 0.000 0.329 184 F C 0.169 176.034 175.800 0.108 0.000 1.126 184 F CA -0.680 57.317 58.000 -0.004 0.000 0.937 184 F CB 1.195 40.199 39.000 0.006 0.000 1.146 184 F HN 0.456 nan 8.300 nan 0.000 0.442 185 M N 4.597 124.327 119.600 0.217 0.000 2.300 185 M HA 0.511 4.975 4.480 -0.027 0.000 0.348 185 M C -1.222 175.131 176.300 0.088 0.000 1.151 185 M CA -1.175 54.216 55.300 0.151 0.000 1.046 185 M CB 1.238 33.871 32.600 0.055 0.000 1.647 185 M HN 0.639 nan 8.290 nan 0.000 0.451 186 L N 5.116 126.316 121.223 -0.039 0.000 2.361 186 L HA 0.254 4.578 4.340 -0.027 0.000 0.278 186 L C -0.701 176.041 176.870 -0.214 0.000 1.113 186 L CA 0.486 55.082 54.840 -0.406 0.000 0.849 186 L CB 0.415 42.123 42.059 -0.584 0.000 1.155 186 L HN 0.614 nan 8.230 nan 0.000 0.452 187 D N 7.077 127.355 120.400 -0.204 0.000 2.380 187 D HA 0.276 4.899 4.640 -0.027 0.000 0.230 187 D C -1.882 174.340 176.300 -0.131 0.000 1.154 187 D CA -2.162 51.769 54.000 -0.115 0.000 0.859 187 D CB 1.714 42.469 40.800 -0.074 0.000 1.045 187 D HN 0.384 nan 8.370 nan 0.000 0.495 188 P HA -0.137 nan 4.420 nan 0.000 0.217 188 P C 0.993 178.251 177.300 -0.069 0.000 1.148 188 P CA 1.300 64.348 63.100 -0.087 0.000 0.828 188 P CB 0.291 31.957 31.700 -0.056 0.000 0.783 189 A N 0.048 122.835 122.820 -0.055 0.000 1.877 189 A HA -0.162 4.141 4.320 -0.027 0.000 0.216 189 A C 2.036 179.594 177.584 -0.043 0.000 1.186 189 A CA 1.983 53.995 52.037 -0.041 0.000 0.620 189 A CB -1.468 17.514 19.000 -0.030 0.000 0.822 189 A HN 0.364 nan 8.150 nan 0.000 0.443 190 I N -4.765 115.775 120.570 -0.050 0.000 3.968 190 I HA 0.481 4.635 4.170 -0.027 0.000 0.328 190 I C 1.096 177.177 176.117 -0.060 0.000 1.290 190 I CA 0.463 61.736 61.300 -0.044 0.000 1.163 190 I CB -0.109 37.873 38.000 -0.030 0.000 1.024 190 I HN 0.389 nan 8.210 nan 0.000 0.413 191 G N 2.124 110.866 108.800 -0.097 0.000 2.324 191 G HA2 -0.197 3.747 3.960 -0.027 0.000 0.292 191 G HA3 -0.197 3.747 3.960 -0.027 0.000 0.292 191 G C -0.407 174.406 174.900 -0.146 0.000 1.079 191 G CA 0.079 45.100 45.100 -0.133 0.000 1.026 191 G HN 0.562 nan 8.290 nan 0.000 0.506 192 E N -1.035 119.055 120.200 -0.184 0.000 2.314 192 E HA 0.515 4.849 4.350 -0.027 0.000 0.272 192 E C -0.592 175.891 176.600 -0.196 0.000 0.884 192 E CA -0.869 55.464 56.400 -0.112 0.000 0.753 192 E CB 1.282 30.973 29.700 -0.016 0.000 1.213 192 E HN 0.099 nan 8.360 nan 0.000 0.432 193 F N 2.003 121.961 119.950 0.013 0.000 2.424 193 F HA 0.361 4.885 4.527 -0.004 0.000 0.356 193 F C 0.699 176.572 175.800 0.122 0.000 1.110 193 F CA -0.248 57.782 58.000 0.051 0.000 1.161 193 F CB 0.502 39.501 39.000 -0.002 0.000 1.115 193 F HN 0.179 nan 8.300 nan 0.000 0.507 194 I N 4.585 125.313 120.570 0.264 0.000 2.441 194 I HA 0.223 4.377 4.170 -0.027 0.000 0.295 194 I C -0.542 175.700 176.117 0.208 0.000 0.994 194 I CA -1.242 60.195 61.300 0.228 0.000 1.144 194 I CB 1.744 39.804 38.000 0.101 0.000 1.314 194 I HN 0.343 nan 8.210 nan 0.000 0.445 195 L N 7.732 129.050 121.223 0.159 0.000 2.513 195 L HA 0.057 4.381 4.340 -0.027 0.000 0.272 195 L C 0.679 177.437 176.870 -0.187 0.000 1.187 195 L CA 0.694 55.375 54.840 -0.266 0.000 0.895 195 L CB 0.868 42.776 42.059 -0.250 0.000 1.147 195 L HN 0.588 nan 8.230 nan 0.000 0.483 196 V N -0.533 119.228 119.914 -0.256 0.000 3.497 196 V HA 0.506 4.610 4.120 -0.027 0.000 0.272 196 V C -0.240 175.765 176.094 -0.148 0.000 1.474 196 V CA -0.012 62.206 62.300 -0.136 0.000 1.025 196 V CB 0.425 32.207 31.823 -0.068 0.000 0.820 196 V HN 0.723 nan 8.190 nan 0.000 0.437 197 D N 1.753 122.007 120.400 -0.243 0.000 2.736 197 D HA 0.413 5.037 4.640 -0.027 0.000 0.243 197 D C -0.953 175.191 176.300 -0.260 0.000 1.304 197 D CA -0.123 53.763 54.000 -0.189 0.000 0.934 197 D CB 2.845 43.565 40.800 -0.133 0.000 1.382 197 D HN 0.357 nan 8.370 nan 0.000 0.571 198 R N 1.635 122.036 120.500 -0.166 0.000 2.474 198 R HA 0.227 4.551 4.340 -0.027 0.000 0.295 198 R C -0.351 175.911 176.300 -0.063 0.000 0.980 198 R CA -0.205 55.817 56.100 -0.130 0.000 0.934 198 R CB 0.776 31.054 30.300 -0.037 0.000 1.101 198 R HN 0.204 nan 8.270 nan 0.000 0.469 199 D N 2.346 122.726 120.400 -0.035 0.000 2.740 199 D HA -0.142 4.481 4.640 -0.027 0.000 0.231 199 D C -0.844 175.438 176.300 -0.030 0.000 1.194 199 D CA 0.620 54.615 54.000 -0.009 0.000 0.673 199 D CB -0.494 40.317 40.800 0.018 0.000 0.995 199 D HN 0.260 nan 8.370 nan 0.000 0.411 200 V N 2.029 121.911 119.914 -0.053 0.000 2.673 200 V HA 0.076 4.180 4.120 -0.027 0.000 0.303 200 V C 0.973 177.045 176.094 -0.037 0.000 1.046 200 V CA 0.451 62.722 62.300 -0.050 0.000 1.126 200 V CB 1.184 32.969 31.823 -0.063 0.000 0.934 200 V HN 0.120 nan 8.190 nan 0.000 0.487 201 K N 4.488 124.872 120.400 -0.028 0.000 2.427 201 K HA 0.547 4.851 4.320 -0.027 0.000 0.252 201 K C -0.587 176.005 176.600 -0.014 0.000 0.931 201 K CA -0.702 55.573 56.287 -0.020 0.000 0.793 201 K CB 2.958 35.450 32.500 -0.013 0.000 1.211 201 K HN 0.627 nan 8.250 nan 0.000 0.426 202 I N 1.843 122.408 120.570 -0.009 0.000 2.532 202 I HA 0.127 4.281 4.170 -0.027 0.000 0.292 202 I C 0.183 176.307 176.117 0.012 0.000 1.014 202 I CA -0.403 60.898 61.300 0.003 0.000 1.340 202 I CB 0.749 38.755 38.000 0.009 0.000 1.422 202 I HN 0.374 nan 8.210 nan 0.000 0.528 203 K N 5.823 126.235 120.400 0.019 0.000 2.440 203 K HA 0.025 4.329 4.320 -0.027 0.000 0.270 203 K C 0.767 177.385 176.600 0.029 0.000 0.980 203 K CA -0.421 55.877 56.287 0.019 0.000 0.953 203 K CB 0.497 33.008 32.500 0.017 0.000 0.925 203 K HN 0.477 nan 8.250 nan 0.000 0.497 204 K N 1.646 122.062 120.400 0.027 0.000 2.148 204 K HA -0.078 4.225 4.320 -0.027 0.000 0.204 204 K C 0.413 177.046 176.600 0.055 0.000 1.050 204 K CA 1.262 57.571 56.287 0.036 0.000 0.942 204 K CB 0.079 32.596 32.500 0.029 0.000 0.724 204 K HN 0.435 nan 8.250 nan 0.000 0.446 205 K N -0.315 120.118 120.400 0.054 0.000 2.501 205 K HA 0.362 4.666 4.320 -0.027 0.000 0.252 205 K C -0.521 176.104 176.600 0.042 0.000 0.934 205 K CA -0.438 55.897 56.287 0.081 0.000 0.797 205 K CB 1.957 34.511 32.500 0.090 0.000 1.270 205 K HN 0.057 nan 8.250 nan 0.000 0.431 206 G N 0.007 108.836 108.800 0.048 0.000 2.971 206 G HA2 0.393 4.336 3.960 -0.027 0.000 0.235 206 G HA3 0.393 4.336 3.960 -0.027 0.000 0.235 206 G C -0.348 174.341 174.900 -0.351 0.000 1.351 206 G CA -0.490 44.575 45.100 -0.059 0.000 1.039 206 G HN 0.586 nan 8.290 nan 0.000 0.563 207 S N -1.211 114.200 115.700 -0.482 0.000 3.093 207 S HA 0.451 4.905 4.470 -0.027 0.000 0.251 207 S C -0.258 174.031 174.600 -0.518 0.000 0.905 207 S CA -0.347 57.248 58.200 -1.008 0.000 1.124 207 S CB -0.387 62.490 63.200 -0.539 0.000 1.124 207 S HN 0.389 nan 8.310 nan 0.000 0.574 208 I N 2.467 122.965 120.570 -0.120 0.000 2.619 208 I HA 0.522 4.675 4.170 -0.027 0.000 0.292 208 I C -1.257 175.108 176.117 0.414 0.000 1.100 208 I CA -1.222 60.180 61.300 0.169 0.000 1.043 208 I CB 2.178 40.250 38.000 0.120 0.000 1.239 208 I HN 0.413 nan 8.210 nan 0.000 0.420 209 Y N 3.366 123.850 120.300 0.307 0.000 2.429 209 Y HA 0.779 5.313 4.550 -0.026 0.000 0.342 209 Y C -0.590 175.447 175.900 0.229 0.000 1.004 209 Y CA -1.277 56.993 58.100 0.284 0.000 1.075 209 Y CB 1.820 40.414 38.460 0.224 0.000 1.214 209 Y HN 0.413 nan 8.280 nan 0.000 0.455 210 S N 5.908 121.748 115.700 0.233 0.000 2.707 210 S HA 0.774 5.228 4.470 -0.027 0.000 0.303 210 S C -1.395 173.333 174.600 0.212 0.000 1.132 210 S CA -0.524 57.822 58.200 0.244 0.000 1.046 210 S CB 0.159 63.624 63.200 0.442 0.000 1.004 210 S HN 0.869 nan 8.310 nan 0.000 0.483 211 I N 3.706 124.283 120.570 0.011 0.000 2.947 211 I HA 0.388 4.542 4.170 -0.027 0.000 0.301 211 I C -1.535 174.047 176.117 -0.891 0.000 1.453 211 I CA -0.714 60.370 61.300 -0.361 0.000 0.984 211 I CB 1.851 39.746 38.000 -0.175 0.000 1.333 211 I HN 0.581 nan 8.210 nan 0.000 0.475 212 N N 4.668 122.750 118.700 -1.030 0.000 2.482 212 N HA 0.139 4.863 4.740 -0.027 0.000 0.242 212 N C 0.286 175.740 175.510 -0.093 0.000 1.100 212 N CA 0.215 52.833 53.050 -0.720 0.000 0.946 212 N CB 0.537 38.816 38.487 -0.347 0.000 1.227 212 N HN 0.563 nan 8.380 nan 0.000 0.508 213 E N 1.409 121.575 120.200 -0.057 0.000 2.515 213 E HA -0.056 4.277 4.350 -0.027 0.000 0.201 213 E C 1.317 177.869 176.600 -0.079 0.000 1.071 213 E CA 0.168 56.637 56.400 0.116 0.000 0.880 213 E CB 0.152 29.926 29.700 0.124 0.000 0.828 213 E HN 0.668 nan 8.360 nan 0.000 0.540 214 G N 0.179 108.842 108.800 -0.228 0.000 2.559 214 G HA2 -0.201 3.742 3.960 -0.027 0.000 0.216 214 G HA3 -0.201 3.742 3.960 -0.027 0.000 0.216 214 G C 0.690 175.278 174.900 -0.520 0.000 1.126 214 G CA 0.213 45.098 45.100 -0.358 0.000 0.778 214 G HN 0.250 nan 8.290 nan 0.000 0.543 215 Y N 0.390 120.416 120.300 -0.456 0.000 2.571 215 Y HA 0.478 5.012 4.550 -0.027 0.000 0.275 215 Y C 2.327 177.389 175.900 -1.396 0.000 1.179 215 Y CA -0.668 56.961 58.100 -0.785 0.000 1.242 215 Y CB 0.047 38.044 38.460 -0.771 0.000 1.126 215 Y HN 0.193 nan 8.280 nan 0.000 0.524 216 A N 0.673 123.027 122.820 -0.778 0.000 1.917 216 A HA -0.286 4.018 4.320 -0.027 0.000 0.219 216 A C 2.352 179.755 177.584 -0.302 0.000 1.182 216 A CA 2.013 53.773 52.037 -0.461 0.000 0.633 216 A CB -0.391 18.552 19.000 -0.096 0.000 0.819 216 A HN 0.433 nan 8.150 nan 0.000 0.448 217 K N -0.673 119.583 120.400 -0.241 0.000 2.209 217 K HA -0.151 4.152 4.320 -0.027 0.000 0.204 217 K C 0.998 177.532 176.600 -0.109 0.000 1.048 217 K CA 1.494 57.704 56.287 -0.129 0.000 0.940 217 K CB -0.011 32.431 32.500 -0.097 0.000 0.729 217 K HN 0.483 nan 8.250 nan 0.000 0.451 218 E N -0.187 119.904 120.200 -0.180 0.000 2.476 218 E HA 0.035 4.369 4.350 -0.027 0.000 0.199 218 E C -0.089 176.522 176.600 0.018 0.000 1.021 218 E CA -0.061 56.291 56.400 -0.081 0.000 0.907 218 E CB 0.132 29.799 29.700 -0.056 0.000 0.974 218 E HN 0.073 nan 8.360 nan 0.000 0.489 219 F N 3.198 123.149 119.950 0.002 0.000 2.506 219 F HA 0.032 4.542 4.527 -0.027 0.000 0.351 219 F C 1.180 176.948 175.800 -0.054 0.000 1.136 219 F CA -1.395 56.588 58.000 -0.029 0.000 1.298 219 F CB 0.040 39.019 39.000 -0.035 0.000 1.145 219 F HN -0.092 nan 8.300 nan 0.000 0.593 220 D N 2.506 122.989 120.400 0.138 0.000 2.358 220 D HA 0.209 4.833 4.640 -0.027 0.000 0.244 220 D C -2.209 174.011 176.300 -0.134 0.000 1.163 220 D CA -1.647 52.348 54.000 -0.009 0.000 0.945 220 D CB 0.153 40.947 40.800 -0.010 0.000 1.152 220 D HN 0.138 nan 8.370 nan 0.000 0.451 221 P HA -0.195 nan 4.420 nan 0.000 0.216 221 P C 1.141 178.090 177.300 -0.585 0.000 1.150 221 P CA 2.388 65.246 63.100 -0.404 0.000 0.843 221 P CB -0.033 31.352 31.700 -0.525 0.000 0.787 222 A N -0.439 121.958 122.820 -0.705 0.000 1.858 222 A HA -0.180 4.124 4.320 -0.027 0.000 0.216 222 A C 2.149 179.461 177.584 -0.453 0.000 1.190 222 A CA 1.478 53.105 52.037 -0.682 0.000 0.617 222 A CB -1.529 16.719 19.000 -1.252 0.000 0.827 222 A HN 0.021 nan 8.150 nan 0.000 0.443 223 I N 0.311 120.616 120.570 -0.441 0.000 2.208 223 I HA -0.201 3.952 4.170 -0.027 0.000 0.245 223 I C 2.544 178.538 176.117 -0.206 0.000 1.097 223 I CA 2.094 63.202 61.300 -0.320 0.000 1.363 223 I CB -1.918 35.803 38.000 -0.465 0.000 1.051 223 I HN 0.272 nan 8.210 nan 0.000 0.413 224 T N 0.191 114.656 114.554 -0.148 0.000 2.684 224 T HA -0.245 4.089 4.350 -0.027 0.000 0.267 224 T C 1.862 176.520 174.700 -0.070 0.000 1.036 224 T CA 1.743 63.812 62.100 -0.052 0.000 1.148 224 T CB -0.218 68.636 68.868 -0.024 0.000 0.863 224 T HN 0.409 nan 8.240 nan 0.000 0.436 225 E N -0.441 119.706 120.200 -0.088 0.000 2.077 225 E HA -0.172 4.162 4.350 -0.027 0.000 0.193 225 E C 2.030 178.601 176.600 -0.047 0.000 0.989 225 E CA 0.917 57.291 56.400 -0.043 0.000 0.800 225 E CB -0.204 29.512 29.700 0.027 0.000 0.746 225 E HN 0.599 nan 8.360 nan 0.000 0.452 226 Y N 1.122 121.315 120.300 -0.177 0.000 2.145 226 Y HA -0.202 4.331 4.550 -0.027 0.000 0.286 226 Y C 1.939 177.678 175.900 -0.268 0.000 1.145 226 Y CA 1.809 59.786 58.100 -0.205 0.000 1.148 226 Y CB -0.199 38.135 38.460 -0.210 0.000 0.981 226 Y HN 0.044 nan 8.280 nan 0.000 0.507 227 I N -0.112 120.289 120.570 -0.281 0.000 2.226 227 I HA -0.323 3.831 4.170 -0.027 0.000 0.245 227 I C 2.440 178.342 176.117 -0.359 0.000 1.100 227 I CA 1.751 62.791 61.300 -0.434 0.000 1.374 227 I CB -0.477 37.405 38.000 -0.196 0.000 1.057 227 I HN 0.243 nan 8.210 nan 0.000 0.413 228 Q N 1.320 121.016 119.800 -0.173 0.000 2.135 228 Q HA -0.243 4.080 4.340 -0.027 0.000 0.204 228 Q C 2.232 178.198 176.000 -0.056 0.000 0.981 228 Q CA 1.729 57.505 55.803 -0.044 0.000 0.856 228 Q CB -0.288 28.422 28.738 -0.047 0.000 0.902 228 Q HN 0.285 nan 8.270 nan 0.000 0.425 229 R N -0.613 119.766 120.500 -0.202 0.000 2.115 229 R HA -0.088 4.236 4.340 -0.027 0.000 0.230 229 R C 1.616 177.697 176.300 -0.365 0.000 1.111 229 R CA 1.162 57.124 56.100 -0.229 0.000 0.976 229 R CB 0.087 30.230 30.300 -0.262 0.000 0.870 229 R HN 0.047 nan 8.270 nan 0.000 0.445 230 K N 0.750 120.777 120.400 -0.623 0.000 2.148 230 K HA -0.109 4.195 4.320 -0.027 0.000 0.204 230 K C 1.808 178.178 176.600 -0.385 0.000 1.050 230 K CA 1.356 57.208 56.287 -0.725 0.000 0.942 230 K CB 0.021 31.836 32.500 -1.141 0.000 0.724 230 K HN 0.275 nan 8.250 nan 0.000 0.446 231 K N -0.739 119.484 120.400 -0.295 0.000 2.186 231 K HA 0.056 4.360 4.320 -0.027 0.000 0.202 231 K C 0.131 176.448 176.600 -0.471 0.000 1.052 231 K CA 0.569 56.688 56.287 -0.280 0.000 0.965 231 K CB 0.211 32.610 32.500 -0.169 0.000 0.746 231 K HN -0.040 nan 8.250 nan 0.000 0.457 232 F N 1.447 121.324 119.950 -0.122 0.000 2.550 232 F HA 0.296 4.807 4.527 -0.027 0.000 0.348 232 F C -2.544 173.199 175.800 -0.095 0.000 1.219 232 F CA -2.841 55.109 58.000 -0.083 0.000 1.203 232 F CB 0.913 39.871 39.000 -0.070 0.000 1.436 232 F HN -0.288 nan 8.300 nan 0.000 0.541 233 P HA 0.010 nan 4.420 nan 0.000 0.262 233 P C -1.604 175.709 177.300 0.021 0.000 1.199 233 P CA -0.847 62.245 63.100 -0.013 0.000 0.763 233 P CB 0.455 32.148 31.700 -0.012 0.000 0.790 234 P HA -0.156 nan 4.420 nan 0.000 0.225 234 P C 0.345 177.652 177.300 0.012 0.000 1.148 234 P CA 1.372 64.479 63.100 0.011 0.000 0.779 234 P CB 0.104 31.801 31.700 -0.004 0.000 0.780 235 D N -1.374 119.032 120.400 0.011 0.000 2.427 235 D HA 0.014 4.638 4.640 -0.027 0.000 0.224 235 D C 0.211 176.521 176.300 0.017 0.000 1.157 235 D CA -0.791 53.217 54.000 0.013 0.000 0.828 235 D CB -1.474 39.335 40.800 0.015 0.000 0.974 235 D HN 0.120 nan 8.370 nan 0.000 0.498 236 N N -0.424 118.288 118.700 0.019 0.000 2.778 236 N HA -0.219 4.505 4.740 -0.027 0.000 0.249 236 N C -0.325 175.195 175.510 0.016 0.000 1.069 236 N CA 0.690 53.751 53.050 0.018 0.000 0.831 236 N CB -1.106 37.391 38.487 0.016 0.000 1.142 236 N HN 0.487 nan 8.380 nan 0.000 0.573 237 S N 0.011 115.725 115.700 0.022 0.000 2.608 237 S HA 0.577 5.031 4.470 -0.027 0.000 0.261 237 S C 0.680 175.298 174.600 0.031 0.000 1.314 237 S CA -0.333 57.886 58.200 0.031 0.000 0.992 237 S CB 1.515 64.747 63.200 0.052 0.000 0.935 237 S HN 0.380 nan 8.310 nan 0.000 0.564 238 A N 1.842 124.683 122.820 0.035 0.000 2.477 238 A HA 0.511 4.815 4.320 -0.027 0.000 0.246 238 A C -2.186 175.441 177.584 0.070 0.000 1.078 238 A CA -1.195 50.859 52.037 0.029 0.000 0.770 238 A CB -1.079 17.930 19.000 0.014 0.000 1.011 238 A HN 0.702 nan 8.150 nan 0.000 0.494 239 P HA 0.148 nan 4.420 nan 0.000 0.269 239 P C -0.599 176.824 177.300 0.205 0.000 1.215 239 P CA 0.121 63.256 63.100 0.059 0.000 0.780 239 P CB 0.186 31.852 31.700 -0.057 0.000 0.898 240 Y N 0.497 120.801 120.300 0.008 0.000 2.379 240 Y HA 0.368 4.902 4.550 -0.027 0.000 0.337 240 Y C 1.609 177.607 175.900 0.164 0.000 1.238 240 Y CA -0.012 58.150 58.100 0.104 0.000 1.405 240 Y CB -0.203 38.366 38.460 0.182 0.000 1.310 240 Y HN 0.364 nan 8.280 nan 0.000 0.569 241 G N 0.380 109.313 108.800 0.223 0.000 2.448 241 G HA2 0.545 4.489 3.960 -0.027 0.000 0.285 241 G HA3 0.545 4.489 3.960 -0.027 0.000 0.285 241 G C -1.129 173.799 174.900 0.047 0.000 1.176 241 G CA -0.377 44.793 45.100 0.117 0.000 0.852 241 G HN 0.797 nan 8.290 nan 0.000 0.530 242 A N 1.697 124.456 122.820 -0.103 0.000 2.317 242 A HA 0.890 5.194 4.320 -0.027 0.000 0.327 242 A C -0.035 177.445 177.584 -0.173 0.000 1.178 242 A CA -0.717 51.069 52.037 -0.418 0.000 0.817 242 A CB 1.156 19.878 19.000 -0.464 0.000 1.189 242 A HN 0.533 nan 8.150 nan 0.000 0.489 243 R N 0.599 121.017 120.500 -0.137 0.000 2.548 243 R HA 0.399 4.723 4.340 -0.027 0.000 0.280 243 R C -2.355 174.035 176.300 0.150 0.000 1.061 243 R CA -0.441 55.672 56.100 0.021 0.000 0.915 243 R CB 1.598 31.927 30.300 0.048 0.000 1.210 243 R HN 0.789 nan 8.270 nan 0.000 0.442 244 Y N 2.167 122.471 120.300 0.007 0.000 2.347 244 Y HA 0.135 4.670 4.550 -0.025 0.000 0.339 244 Y C 0.471 176.410 175.900 0.065 0.000 1.152 244 Y CA -0.362 57.777 58.100 0.065 0.000 1.321 244 Y CB 0.795 39.289 38.460 0.056 0.000 1.137 244 Y HN 0.346 nan 8.280 nan 0.000 0.486 245 V N 3.046 122.869 119.914 -0.153 0.000 2.427 245 V HA -0.056 4.048 4.120 -0.027 0.000 0.248 245 V C 1.817 177.797 176.094 -0.190 0.000 1.051 245 V CA 2.534 64.756 62.300 -0.130 0.000 1.048 245 V CB -0.748 31.003 31.823 -0.120 0.000 0.666 245 V HN 1.186 nan 8.190 nan 0.000 0.456 246 G N -0.820 107.709 108.800 -0.451 0.000 2.201 246 G HA2 -0.202 3.741 3.960 -0.027 0.000 0.212 246 G HA3 -0.202 3.741 3.960 -0.027 0.000 0.212 246 G C 0.306 175.122 174.900 -0.141 0.000 0.994 246 G CA 0.143 45.068 45.100 -0.291 0.000 0.644 246 G HN 0.507 nan 8.290 nan 0.000 0.508 247 S N 0.642 116.246 115.700 -0.161 0.000 2.456 247 S HA 0.560 5.014 4.470 -0.027 0.000 0.316 247 S C 1.104 175.597 174.600 -0.178 0.000 1.089 247 S CA 0.140 58.280 58.200 -0.101 0.000 1.101 247 S CB 1.514 64.669 63.200 -0.075 0.000 0.995 247 S HN 0.407 nan 8.310 nan 0.000 0.468 248 M N 4.032 123.548 119.600 -0.141 0.000 2.082 248 M HA -0.110 4.354 4.480 -0.027 0.000 0.258 248 M C 1.904 177.940 176.300 -0.440 0.000 1.069 248 M CA 2.038 57.159 55.300 -0.299 0.000 1.102 248 M CB -0.266 32.251 32.600 -0.140 0.000 1.336 248 M HN 0.568 nan 8.290 nan 0.000 0.404 249 V N 0.599 120.310 119.914 -0.338 0.000 2.332 249 V HA -0.238 3.866 4.120 -0.027 0.000 0.248 249 V C 2.341 178.180 176.094 -0.424 0.000 1.055 249 V CA 2.244 64.259 62.300 -0.474 0.000 1.038 249 V CB -0.815 30.802 31.823 -0.342 0.000 0.651 249 V HN 0.631 nan 8.190 nan 0.000 0.450 250 A N -0.691 121.963 122.820 -0.277 0.000 1.872 250 A HA -0.185 4.119 4.320 -0.027 0.000 0.214 250 A C 2.031 179.485 177.584 -0.216 0.000 1.187 250 A CA 1.736 53.656 52.037 -0.195 0.000 0.614 250 A CB -0.707 18.212 19.000 -0.135 0.000 0.826 250 A HN 0.626 nan 8.150 nan 0.000 0.442 251 D N -0.240 119.982 120.400 -0.297 0.000 2.144 251 D HA -0.082 4.541 4.640 -0.027 0.000 0.200 251 D C 2.059 178.148 176.300 -0.352 0.000 0.978 251 D CA 1.354 55.184 54.000 -0.283 0.000 0.833 251 D CB -0.134 40.505 40.800 -0.268 0.000 0.961 251 D HN 0.233 nan 8.370 nan 0.000 0.470 252 V N 0.599 120.194 119.914 -0.532 0.000 2.379 252 V HA -0.216 3.888 4.120 -0.027 0.000 0.245 252 V C 2.307 178.260 176.094 -0.234 0.000 1.044 252 V CA 1.476 63.519 62.300 -0.428 0.000 1.036 252 V CB -0.519 31.000 31.823 -0.508 0.000 0.664 252 V HN 0.188 nan 8.190 nan 0.000 0.453 253 H N 0.634 119.507 119.070 -0.329 0.000 2.353 253 H HA -0.153 4.389 4.556 -0.024 0.000 0.300 253 H C 2.454 177.682 175.328 -0.166 0.000 1.090 253 H CA 2.205 58.161 56.048 -0.152 0.000 1.327 253 H CB -0.091 29.607 29.762 -0.107 0.000 1.383 253 H HN 0.230 nan 8.280 nan 0.000 0.508 254 R N -0.529 119.826 120.500 -0.242 0.000 2.096 254 R HA -0.114 4.209 4.340 -0.027 0.000 0.235 254 R C 1.737 177.883 176.300 -0.257 0.000 1.127 254 R CA 1.825 57.692 56.100 -0.388 0.000 0.968 254 R CB -0.239 29.885 30.300 -0.293 0.000 0.861 254 R HN 0.362 nan 8.270 nan 0.000 0.440 255 T N 1.830 116.308 114.554 -0.126 0.000 2.746 255 T HA -0.151 4.183 4.350 -0.027 0.000 0.267 255 T C 1.683 176.362 174.700 -0.034 0.000 1.039 255 T CA 1.203 63.295 62.100 -0.013 0.000 1.142 255 T CB -0.217 68.676 68.868 0.042 0.000 0.866 255 T HN 0.163 nan 8.240 nan 0.000 0.444 256 L N 2.173 123.333 121.223 -0.106 0.000 1.994 256 L HA -0.056 4.268 4.340 -0.027 0.000 0.208 256 L C 2.544 179.346 176.870 -0.114 0.000 1.071 256 L CA 1.720 56.499 54.840 -0.101 0.000 0.745 256 L CB -0.683 41.306 42.059 -0.117 0.000 0.892 256 L HN 0.283 nan 8.230 nan 0.000 0.431 257 V N -4.174 115.609 119.914 -0.219 0.000 2.951 257 V HA -0.111 3.993 4.120 -0.027 0.000 0.255 257 V C 1.928 178.125 176.094 0.172 0.000 1.088 257 V CA 1.179 63.418 62.300 -0.102 0.000 1.109 257 V CB -0.999 30.686 31.823 -0.229 0.000 0.724 257 V HN 0.538 nan 8.190 nan 0.000 0.471 258 Y N 1.368 121.618 120.300 -0.083 0.000 2.498 258 Y HA 0.552 5.086 4.550 -0.027 0.000 0.259 258 Y C 1.615 177.492 175.900 -0.038 0.000 1.086 258 Y CA -0.092 57.976 58.100 -0.053 0.000 1.287 258 Y CB 0.863 39.297 38.460 -0.043 0.000 1.146 258 Y HN 0.545 nan 8.280 nan 0.000 0.523 259 G N 0.436 109.315 108.800 0.132 0.000 2.756 259 G HA2 0.212 4.156 3.960 -0.027 0.000 0.678 259 G HA3 0.212 4.156 3.960 -0.027 0.000 0.678 259 G C -0.051 174.916 174.900 0.112 0.000 1.349 259 G CA -0.602 44.551 45.100 0.089 0.000 0.847 259 G HN 0.971 nan 8.290 nan 0.000 0.548 260 G N -1.243 107.632 108.800 0.126 0.000 2.384 260 G HA2 0.435 4.379 3.960 -0.027 0.000 0.204 260 G HA3 0.435 4.379 3.960 -0.027 0.000 0.204 260 G C -0.524 174.519 174.900 0.239 0.000 1.237 260 G CA 0.177 45.394 45.100 0.195 0.000 1.060 260 G HN 2.252 nan 8.290 nan 0.000 0.514 261 I N -0.601 120.153 120.570 0.307 0.000 2.769 261 I HA 0.785 4.939 4.170 -0.027 0.000 0.298 261 I C -1.483 174.834 176.117 0.335 0.000 1.128 261 I CA -1.300 60.174 61.300 0.290 0.000 1.031 261 I CB 1.914 40.088 38.000 0.289 0.000 1.235 261 I HN 0.829 nan 8.210 nan 0.000 0.423 262 F N 7.908 127.944 119.950 0.144 0.000 2.520 262 F HA 0.756 5.267 4.527 -0.025 0.000 0.322 262 F C -1.499 174.384 175.800 0.139 0.000 1.103 262 F CA -0.679 57.411 58.000 0.151 0.000 0.926 262 F CB 1.716 40.783 39.000 0.111 0.000 1.154 262 F HN 0.265 nan 8.300 nan 0.000 0.453 263 M N 6.814 125.964 119.600 -0.751 0.000 2.326 263 M HA 0.307 4.771 4.480 -0.027 0.000 0.292 263 M C -1.991 173.939 176.300 -0.617 0.000 1.081 263 M CA -0.671 54.299 55.300 -0.550 0.000 0.919 263 M CB 2.519 34.959 32.600 -0.268 0.000 1.634 263 M HN 0.629 nan 8.290 nan 0.000 0.451 264 Y N 4.246 124.307 120.300 -0.399 0.000 2.513 264 Y HA 0.409 4.943 4.550 -0.027 0.000 0.341 264 Y C -2.664 173.171 175.900 -0.109 0.000 1.075 264 Y CA -2.086 55.902 58.100 -0.188 0.000 1.190 264 Y CB 0.887 39.310 38.460 -0.062 0.000 1.111 264 Y HN 0.344 nan 8.280 nan 0.000 0.644 265 P HA 0.333 nan 4.420 nan 0.000 0.277 265 P C -0.319 177.049 177.300 0.113 0.000 1.271 265 P CA -0.218 62.906 63.100 0.040 0.000 0.795 265 P CB 1.371 33.049 31.700 -0.037 0.000 1.101 266 A N 1.410 124.282 122.820 0.088 0.000 2.313 266 A HA 0.475 4.779 4.320 -0.027 0.000 0.261 266 A C 0.370 178.019 177.584 0.109 0.000 1.090 266 A CA -0.087 51.999 52.037 0.083 0.000 0.807 266 A CB -0.584 18.447 19.000 0.052 0.000 1.055 266 A HN 0.820 nan 8.150 nan 0.000 0.492 267 N N -1.199 117.552 118.700 0.085 0.000 2.902 267 N HA 0.323 5.047 4.740 -0.027 0.000 0.268 267 N C -0.240 175.303 175.510 0.056 0.000 1.450 267 N CA -0.822 52.286 53.050 0.097 0.000 0.819 267 N CB 0.673 39.205 38.487 0.074 0.000 1.540 267 N HN 0.383 nan 8.380 nan 0.000 0.545 268 K N -0.650 119.778 120.400 0.046 0.000 2.360 268 K HA -0.131 4.173 4.320 -0.027 0.000 0.201 268 K C 0.845 177.459 176.600 0.023 0.000 1.046 268 K CA 1.462 57.768 56.287 0.030 0.000 0.940 268 K CB -0.173 32.340 32.500 0.021 0.000 0.748 268 K HN 0.652 nan 8.250 nan 0.000 0.465 269 K N -1.268 119.144 120.400 0.020 0.000 2.360 269 K HA 0.174 4.478 4.320 -0.027 0.000 0.196 269 K C -0.017 176.594 176.600 0.017 0.000 1.049 269 K CA 0.048 56.347 56.287 0.020 0.000 1.049 269 K CB 0.955 33.471 32.500 0.027 0.000 0.881 269 K HN -0.219 nan 8.250 nan 0.000 0.542 270 S N 2.562 118.271 115.700 0.015 0.000 2.395 270 S HA 0.262 4.716 4.470 -0.027 0.000 0.207 270 S C -2.380 172.232 174.600 0.021 0.000 1.454 270 S CA -1.087 57.121 58.200 0.014 0.000 1.211 270 S CB 1.740 64.944 63.200 0.008 0.000 1.093 270 S HN -0.033 nan 8.310 nan 0.000 0.472 271 P HA -0.108 nan 4.420 nan 0.000 0.217 271 P C 0.716 178.023 177.300 0.011 0.000 1.148 271 P CA 1.157 64.268 63.100 0.017 0.000 0.828 271 P CB 0.212 31.919 31.700 0.012 0.000 0.783 272 K N -0.887 119.515 120.400 0.003 0.000 2.618 272 K HA 0.373 4.677 4.320 -0.027 0.000 0.207 272 K C 1.031 177.626 176.600 -0.009 0.000 1.058 272 K CA 0.198 56.481 56.287 -0.008 0.000 1.086 272 K CB 0.101 32.590 32.500 -0.017 0.000 0.827 272 K HN 0.144 nan 8.250 nan 0.000 0.481 273 G N 2.074 110.884 108.800 0.017 0.000 2.601 273 G HA2 -0.373 3.571 3.960 -0.027 0.000 0.252 273 G HA3 -0.373 3.571 3.960 -0.027 0.000 0.252 273 G C 0.531 175.393 174.900 -0.062 0.000 1.294 273 G CA 0.511 45.633 45.100 0.038 0.000 0.912 273 G HN 0.317 nan 8.290 nan 0.000 0.574 274 K N -1.133 119.113 120.400 -0.257 0.000 2.362 274 K HA 0.317 4.621 4.320 -0.027 0.000 0.203 274 K C 1.355 177.772 176.600 -0.306 0.000 1.198 274 K CA -0.139 55.941 56.287 -0.344 0.000 0.908 274 K CB -0.025 32.116 32.500 -0.598 0.000 1.236 274 K HN 0.508 nan 8.250 nan 0.000 0.487 275 L N 3.573 124.559 121.223 -0.396 0.000 2.543 275 L HA 0.033 4.356 4.340 -0.027 0.000 0.285 275 L C 0.046 176.822 176.870 -0.157 0.000 1.236 275 L CA -0.143 54.569 54.840 -0.214 0.000 0.871 275 L CB 0.026 42.007 42.059 -0.130 0.000 1.121 275 L HN 0.132 nan 8.230 nan 0.000 0.501 276 R N 1.650 122.044 120.500 -0.178 0.000 2.340 276 R HA 0.109 4.432 4.340 -0.027 0.000 0.300 276 R C 0.694 176.790 176.300 -0.340 0.000 1.069 276 R CA -0.461 55.452 56.100 -0.311 0.000 0.984 276 R CB 0.629 30.568 30.300 -0.602 0.000 1.003 276 R HN 0.474 nan 8.270 nan 0.000 0.459 277 L N 3.861 124.929 121.223 -0.257 0.000 1.989 277 L HA -0.164 4.159 4.340 -0.027 0.000 0.211 277 L C 1.322 178.081 176.870 -0.185 0.000 1.071 277 L CA 1.875 56.612 54.840 -0.171 0.000 0.749 277 L CB -0.406 41.587 42.059 -0.111 0.000 0.890 277 L HN 0.636 nan 8.230 nan 0.000 0.431 278 L N -0.657 120.402 121.223 -0.273 0.000 1.989 278 L HA -0.226 4.097 4.340 -0.027 0.000 0.211 278 L C 2.402 179.246 176.870 -0.043 0.000 1.071 278 L CA 2.362 57.123 54.840 -0.132 0.000 0.749 278 L CB -1.398 40.614 42.059 -0.077 0.000 0.890 278 L HN 0.594 nan 8.230 nan 0.000 0.431 279 Y N -2.979 117.343 120.300 0.037 0.000 2.531 279 Y HA 0.388 4.922 4.550 -0.027 0.000 0.249 279 Y C 1.617 177.544 175.900 0.045 0.000 1.168 279 Y CA -0.505 57.624 58.100 0.048 0.000 1.226 279 Y CB -0.213 38.260 38.460 0.023 0.000 1.177 279 Y HN 0.124 nan 8.280 nan 0.000 0.527 280 E N -0.443 119.727 120.200 -0.051 0.000 3.100 280 E HA 0.064 4.398 4.350 -0.027 0.000 0.191 280 E C 1.471 178.064 176.600 -0.012 0.000 1.097 280 E CA 0.688 57.089 56.400 0.001 0.000 1.339 280 E CB -0.266 29.422 29.700 -0.020 0.000 1.330 280 E HN 0.310 nan 8.360 nan 0.000 0.511 281 C N 1.545 120.821 119.300 -0.040 0.000 2.436 281 C HA -0.062 4.381 4.460 -0.027 0.000 0.277 281 C C 2.425 177.429 174.990 0.024 0.000 1.241 281 C CA 1.026 60.046 59.018 0.003 0.000 1.721 281 C CB -1.281 26.452 27.740 -0.012 0.000 2.043 281 C HN 0.465 nan 8.230 nan 0.000 0.472 282 N N 1.031 119.741 118.700 0.017 0.000 2.084 282 N HA -0.117 4.607 4.740 -0.027 0.000 0.190 282 N C -1.018 174.524 175.510 0.053 0.000 1.030 282 N CA 1.389 54.470 53.050 0.050 0.000 0.849 282 N CB -0.754 37.777 38.487 0.073 0.000 1.012 282 N HN 0.417 nan 8.380 nan 0.000 0.423 283 P HA -0.132 nan 4.420 nan 0.000 0.215 283 P C 1.180 178.518 177.300 0.064 0.000 1.153 283 P CA 1.221 64.316 63.100 -0.008 0.000 0.853 283 P CB 0.102 31.766 31.700 -0.060 0.000 0.788 284 M N -1.193 118.439 119.600 0.053 0.000 2.175 284 M HA -0.027 4.436 4.480 -0.027 0.000 0.264 284 M C 2.097 178.443 176.300 0.078 0.000 1.063 284 M CA 1.568 56.904 55.300 0.060 0.000 1.119 284 M CB -1.992 30.608 32.600 -0.000 0.000 1.377 284 M HN -0.113 nan 8.290 nan 0.000 0.415 285 A N -0.862 122.010 122.820 0.086 0.000 1.898 285 A HA -0.206 4.098 4.320 -0.027 0.000 0.216 285 A C 2.171 179.817 177.584 0.103 0.000 1.181 285 A CA 1.293 53.382 52.037 0.087 0.000 0.620 285 A CB -1.060 17.991 19.000 0.085 0.000 0.819 285 A HN 0.469 nan 8.150 nan 0.000 0.442 286 Y N 0.596 120.893 120.300 -0.006 0.000 2.145 286 Y HA -0.175 4.358 4.550 -0.028 0.000 0.286 286 Y C 2.411 178.302 175.900 -0.015 0.000 1.145 286 Y CA 1.905 59.995 58.100 -0.018 0.000 1.148 286 Y CB -0.410 38.019 38.460 -0.051 0.000 0.981 286 Y HN 0.063 nan 8.280 nan 0.000 0.507 287 V N 0.031 119.972 119.914 0.045 0.000 2.287 287 V HA -0.371 3.733 4.120 -0.027 0.000 0.248 287 V C 2.412 178.471 176.094 -0.058 0.000 1.053 287 V CA 2.205 64.487 62.300 -0.030 0.000 1.027 287 V CB -0.767 31.105 31.823 0.081 0.000 0.646 287 V HN 0.452 nan 8.190 nan 0.000 0.447 288 M N -0.046 119.550 119.600 -0.007 0.000 2.080 288 M HA -0.180 4.283 4.480 -0.027 0.000 0.260 288 M C 2.027 178.302 176.300 -0.042 0.000 1.068 288 M CA 1.776 57.073 55.300 -0.005 0.000 1.109 288 M CB -0.727 31.890 32.600 0.028 0.000 1.342 288 M HN 0.367 nan 8.290 nan 0.000 0.405 289 E N -0.937 119.220 120.200 -0.072 0.000 2.106 289 E HA -0.163 4.171 4.350 -0.027 0.000 0.192 289 E C 1.748 178.265 176.600 -0.139 0.000 0.984 289 E CA 0.714 57.060 56.400 -0.089 0.000 0.806 289 E CB 0.004 29.659 29.700 -0.075 0.000 0.750 289 E HN 0.319 nan 8.360 nan 0.000 0.458 290 K N 0.086 120.341 120.400 -0.241 0.000 2.362 290 K HA -0.017 4.287 4.320 -0.027 0.000 0.200 290 K C 1.441 177.967 176.600 -0.123 0.000 1.046 290 K CA 0.561 56.710 56.287 -0.230 0.000 0.952 290 K CB 0.169 32.454 32.500 -0.358 0.000 0.753 290 K HN 0.034 nan 8.250 nan 0.000 0.466 291 A N -0.140 122.624 122.820 -0.094 0.000 2.308 291 A HA 0.358 4.662 4.320 -0.027 0.000 0.217 291 A C 1.148 178.711 177.584 -0.035 0.000 1.216 291 A CA 0.672 52.676 52.037 -0.054 0.000 0.864 291 A CB 0.019 18.994 19.000 -0.041 0.000 0.902 291 A HN 0.291 nan 8.150 nan 0.000 0.499 292 G N -1.751 107.026 108.800 -0.038 0.000 2.132 292 G HA2 0.015 3.959 3.960 -0.027 0.000 0.234 292 G HA3 0.015 3.959 3.960 -0.027 0.000 0.234 292 G C 0.613 175.509 174.900 -0.007 0.000 0.989 292 G CA 0.282 45.371 45.100 -0.020 0.000 0.676 292 G HN 1.316 nan 8.290 nan 0.000 0.522 293 G N -1.197 107.599 108.800 -0.008 0.000 2.753 293 G HA2 0.823 4.767 3.960 -0.027 0.000 0.285 293 G HA3 0.823 4.767 3.960 -0.027 0.000 0.285 293 G C -0.289 174.618 174.900 0.011 0.000 1.344 293 G CA -1.045 44.062 45.100 0.011 0.000 1.050 293 G HN 0.654 nan 8.290 nan 0.000 0.532 294 L N -0.850 120.388 121.223 0.024 0.000 2.333 294 L HA 0.771 5.095 4.340 -0.027 0.000 0.263 294 L C -0.287 176.602 176.870 0.032 0.000 1.014 294 L CA -1.176 53.677 54.840 0.021 0.000 0.820 294 L CB 2.487 44.556 42.059 0.017 0.000 1.352 294 L HN 0.659 nan 8.230 nan 0.000 0.421 295 A N 0.757 123.593 122.820 0.026 0.000 2.476 295 A HA 0.652 4.956 4.320 -0.027 0.000 0.280 295 A C -0.773 176.818 177.584 0.012 0.000 1.081 295 A CA -0.347 51.711 52.037 0.035 0.000 0.753 295 A CB 1.738 20.769 19.000 0.051 0.000 1.248 295 A HN 0.575 nan 8.150 nan 0.000 0.424 296 T N 0.066 114.614 114.554 -0.010 0.000 2.916 296 T HA 0.584 4.917 4.350 -0.027 0.000 0.292 296 T C 1.292 175.945 174.700 -0.078 0.000 1.064 296 T CA 0.497 62.568 62.100 -0.049 0.000 1.011 296 T CB 1.522 70.345 68.868 -0.075 0.000 1.152 296 T HN 1.168 nan 8.240 nan 0.000 0.510 297 T N -0.643 113.842 114.554 -0.114 0.000 3.067 297 T HA 0.381 4.715 4.350 -0.027 0.000 0.257 297 T C 1.545 176.067 174.700 -0.296 0.000 1.105 297 T CA 1.108 63.122 62.100 -0.143 0.000 1.104 297 T CB -0.085 68.711 68.868 -0.120 0.000 0.925 297 T HN 1.485 nan 8.240 nan 0.000 0.498 298 G N 1.089 109.661 108.800 -0.380 0.000 2.255 298 G HA2 -0.170 3.774 3.960 -0.027 0.000 0.196 298 G HA3 -0.170 3.774 3.960 -0.027 0.000 0.196 298 G C 0.767 175.301 174.900 -0.609 0.000 0.998 298 G CA 0.200 44.820 45.100 -0.800 0.000 0.656 298 G HN 0.540 nan 8.290 nan 0.000 0.490 299 K N 0.041 120.242 120.400 -0.332 0.000 2.574 299 K HA 0.290 4.594 4.320 -0.027 0.000 0.215 299 K C 0.395 176.931 176.600 -0.107 0.000 1.485 299 K CA 0.701 56.876 56.287 -0.186 0.000 1.006 299 K CB 1.169 33.578 32.500 -0.151 0.000 1.254 299 K HN 0.622 nan 8.250 nan 0.000 0.580 300 E N 0.120 120.258 120.200 -0.102 0.000 2.392 300 E HA 0.554 4.888 4.350 -0.027 0.000 0.279 300 E C -1.464 175.106 176.600 -0.049 0.000 0.964 300 E CA -1.149 55.216 56.400 -0.059 0.000 0.777 300 E CB 1.465 31.138 29.700 -0.045 0.000 1.249 300 E HN -0.013 nan 8.360 nan 0.000 0.449 301 A N 1.925 124.730 122.820 -0.026 0.000 2.488 301 A HA 0.235 4.539 4.320 -0.027 0.000 0.249 301 A C 1.147 178.730 177.584 -0.002 0.000 1.083 301 A CA -0.308 51.724 52.037 -0.010 0.000 0.768 301 A CB 0.439 19.442 19.000 0.005 0.000 1.017 301 A HN 0.529 nan 8.150 nan 0.000 0.496 302 V N 3.557 123.474 119.914 0.005 0.000 2.287 302 V HA -0.279 3.825 4.120 -0.027 0.000 0.248 302 V C 2.324 178.437 176.094 0.031 0.000 1.053 302 V CA 2.337 64.645 62.300 0.013 0.000 1.027 302 V CB -0.902 30.936 31.823 0.025 0.000 0.646 302 V HN 0.845 nan 8.190 nan 0.000 0.447 303 L N -0.147 121.107 121.223 0.052 0.000 2.450 303 L HA -0.127 4.197 4.340 -0.027 0.000 0.224 303 L C 1.666 178.574 176.870 0.063 0.000 1.149 303 L CA 0.949 55.837 54.840 0.079 0.000 0.816 303 L CB -0.500 41.625 42.059 0.110 0.000 0.932 303 L HN 0.369 nan 8.230 nan 0.000 0.449 304 D N -0.272 120.150 120.400 0.037 0.000 2.360 304 D HA 0.202 4.826 4.640 -0.027 0.000 0.210 304 D C 0.822 177.130 176.300 0.012 0.000 1.047 304 D CA 0.196 54.212 54.000 0.026 0.000 0.854 304 D CB 0.451 41.261 40.800 0.017 0.000 0.936 304 D HN 0.219 nan 8.370 nan 0.000 0.514 305 I N 1.442 122.016 120.570 0.007 0.000 2.556 305 I HA -0.019 4.135 4.170 -0.027 0.000 0.284 305 I C 0.196 176.306 176.117 -0.011 0.000 1.114 305 I CA -0.195 61.101 61.300 -0.007 0.000 1.418 305 I CB 1.243 39.234 38.000 -0.013 0.000 1.394 305 I HN -0.360 nan 8.210 nan 0.000 0.552 306 V N 8.823 128.725 119.914 -0.020 0.000 2.334 306 V HA 0.224 4.328 4.120 -0.027 0.000 0.267 306 V C -1.658 174.412 176.094 -0.039 0.000 1.040 306 V CA -1.476 60.805 62.300 -0.031 0.000 0.866 306 V CB 0.596 32.402 31.823 -0.028 0.000 1.019 306 V HN 0.647 nan 8.190 nan 0.000 0.468 307 P HA 0.184 nan 4.420 nan 0.000 0.272 307 P C 0.422 177.690 177.300 -0.053 0.000 1.223 307 P CA 0.008 63.074 63.100 -0.056 0.000 0.784 307 P CB 1.206 32.863 31.700 -0.072 0.000 0.923 308 T N -3.492 111.036 114.554 -0.043 0.000 3.016 308 T HA 0.183 4.517 4.350 -0.027 0.000 0.271 308 T C -0.091 174.589 174.700 -0.032 0.000 0.968 308 T CA -0.077 62.002 62.100 -0.035 0.000 0.891 308 T CB 0.017 68.870 68.868 -0.024 0.000 1.149 308 T HN 0.395 nan 8.240 nan 0.000 0.524 309 D N 1.074 121.452 120.400 -0.037 0.000 2.936 309 D HA 0.304 4.928 4.640 -0.027 0.000 0.238 309 D C 1.106 177.367 176.300 -0.065 0.000 1.248 309 D CA -0.973 53.009 54.000 -0.030 0.000 0.903 309 D CB 1.555 42.356 40.800 0.003 0.000 1.544 309 D HN 0.266 nan 8.370 nan 0.000 0.543 310 I N 0.810 121.308 120.570 -0.120 0.000 2.700 310 I HA -0.040 4.114 4.170 -0.027 0.000 0.261 310 I C 0.397 176.350 176.117 -0.274 0.000 1.219 310 I CA 0.935 62.105 61.300 -0.216 0.000 1.463 310 I CB -0.081 37.736 38.000 -0.305 0.000 1.092 310 I HN 0.268 nan 8.210 nan 0.000 0.452 311 H N 1.976 121.073 119.070 0.045 0.000 2.581 311 H HA 0.244 4.784 4.556 -0.027 0.000 0.275 311 H C 0.336 175.646 175.328 -0.030 0.000 1.126 311 H CA -0.323 55.756 56.048 0.052 0.000 1.097 311 H CB 0.013 29.830 29.762 0.091 0.000 1.626 311 H HN 0.614 nan 8.280 nan 0.000 0.565 312 Q N 1.196 121.007 119.800 0.017 0.000 2.421 312 Q HA 0.228 4.552 4.340 -0.027 0.000 0.255 312 Q C -0.405 175.562 176.000 -0.056 0.000 1.013 312 Q CA -0.173 55.623 55.803 -0.012 0.000 0.895 312 Q CB 1.384 30.106 28.738 -0.027 0.000 1.271 312 Q HN 0.177 nan 8.270 nan 0.000 0.460 313 R N 0.380 120.851 120.500 -0.047 0.000 2.691 313 R HA 0.826 5.150 4.340 -0.027 0.000 0.259 313 R C -1.110 175.153 176.300 -0.062 0.000 1.048 313 R CA -0.422 55.636 56.100 -0.070 0.000 1.086 313 R CB 1.812 32.076 30.300 -0.060 0.000 1.166 313 R HN 0.787 nan 8.270 nan 0.000 0.526 314 A N 1.622 124.402 122.820 -0.066 0.000 2.540 314 A HA 0.516 4.819 4.320 -0.027 0.000 0.297 314 A C -2.772 174.795 177.584 -0.029 0.000 1.056 314 A CA -1.637 50.373 52.037 -0.045 0.000 0.700 314 A CB 1.649 20.622 19.000 -0.045 0.000 1.280 314 A HN 0.382 nan 8.150 nan 0.000 0.398 315 P HA 0.554 nan 4.420 nan 0.000 0.272 315 P C -0.691 176.615 177.300 0.010 0.000 1.223 315 P CA -0.052 63.056 63.100 0.012 0.000 0.784 315 P CB 0.771 32.464 31.700 -0.013 0.000 0.923 316 I N 2.133 122.731 120.570 0.046 0.000 2.644 316 I HA 0.450 4.604 4.170 -0.027 0.000 0.291 316 I C -1.592 174.547 176.117 0.038 0.000 1.180 316 I CA -0.783 60.550 61.300 0.055 0.000 1.040 316 I CB 1.219 39.290 38.000 0.118 0.000 1.255 316 I HN 0.172 nan 8.210 nan 0.000 0.422 317 I N 8.435 129.016 120.570 0.019 0.000 2.468 317 I HA 0.425 4.579 4.170 -0.027 0.000 0.285 317 I C -1.236 174.915 176.117 0.055 0.000 1.039 317 I CA -0.589 60.711 61.300 0.000 0.000 1.074 317 I CB 1.709 39.674 38.000 -0.058 0.000 1.228 317 I HN 0.379 nan 8.210 nan 0.000 0.436 318 L N 4.428 125.728 121.223 0.129 0.000 2.403 318 L HA 1.159 5.483 4.340 -0.027 0.000 0.253 318 L C -0.063 176.898 176.870 0.151 0.000 1.045 318 L CA -0.378 54.543 54.840 0.134 0.000 0.845 318 L CB 1.546 43.701 42.059 0.159 0.000 1.447 318 L HN 0.717 nan 8.230 nan 0.000 0.411 319 G N -0.716 108.151 108.800 0.111 0.000 2.250 319 G HA2 0.126 4.069 3.960 -0.027 0.000 0.252 319 G HA3 0.126 4.069 3.960 -0.027 0.000 0.252 319 G C -1.065 173.887 174.900 0.086 0.000 1.325 319 G CA -0.430 44.736 45.100 0.111 0.000 1.091 319 G HN 0.860 nan 8.290 nan 0.000 0.476 320 S N 3.372 119.131 115.700 0.099 0.000 2.575 320 S HA 0.290 4.744 4.470 -0.027 0.000 0.295 320 S C -0.442 174.205 174.600 0.078 0.000 1.267 320 S CA 0.209 58.459 58.200 0.085 0.000 1.074 320 S CB 1.462 64.725 63.200 0.103 0.000 0.829 320 S HN 0.574 nan 8.310 nan 0.000 0.497 321 P HA -0.219 nan 4.420 nan 0.000 0.216 321 P C 0.957 178.290 177.300 0.054 0.000 1.157 321 P CA 1.460 64.587 63.100 0.045 0.000 0.880 321 P CB 0.201 31.921 31.700 0.033 0.000 0.791 322 E N -0.608 119.633 120.200 0.068 0.000 2.153 322 E HA -0.155 4.179 4.350 -0.027 0.000 0.194 322 E C 1.881 178.546 176.600 0.109 0.000 0.988 322 E CA 0.955 57.403 56.400 0.080 0.000 0.811 322 E CB -0.300 29.451 29.700 0.085 0.000 0.746 322 E HN 0.331 nan 8.360 nan 0.000 0.466 323 D N 0.084 120.569 120.400 0.141 0.000 2.103 323 D HA -0.102 4.521 4.640 -0.027 0.000 0.199 323 D C 2.127 178.470 176.300 0.072 0.000 0.978 323 D CA 0.812 54.927 54.000 0.191 0.000 0.829 323 D CB -0.056 40.912 40.800 0.281 0.000 0.981 323 D HN 0.034 nan 8.370 nan 0.000 0.464 324 V N 1.302 121.240 119.914 0.039 0.000 2.343 324 V HA -0.207 3.896 4.120 -0.027 0.000 0.247 324 V C 2.542 178.618 176.094 -0.030 0.000 1.051 324 V CA 1.778 64.064 62.300 -0.024 0.000 1.036 324 V CB -0.813 31.013 31.823 0.006 0.000 0.654 324 V HN 0.196 nan 8.190 nan 0.000 0.451 325 T N -0.661 113.899 114.554 0.009 0.000 2.788 325 T HA -0.235 4.099 4.350 -0.027 0.000 0.268 325 T C 1.873 176.583 174.700 0.018 0.000 1.044 325 T CA 1.729 63.838 62.100 0.015 0.000 1.139 325 T CB -0.204 68.680 68.868 0.027 0.000 0.867 325 T HN 0.625 nan 8.240 nan 0.000 0.454 326 E N 0.277 120.497 120.200 0.032 0.000 2.110 326 E HA -0.132 4.202 4.350 -0.027 0.000 0.193 326 E C 2.095 178.703 176.600 0.014 0.000 0.988 326 E CA 0.785 57.221 56.400 0.061 0.000 0.804 326 E CB -0.116 29.674 29.700 0.149 0.000 0.745 326 E HN 0.257 nan 8.360 nan 0.000 0.458 327 L N 0.864 122.001 121.223 -0.142 0.000 2.109 327 L HA -0.071 4.253 4.340 -0.027 0.000 0.207 327 L C 2.046 178.926 176.870 0.017 0.000 1.086 327 L CA 1.286 55.974 54.840 -0.253 0.000 0.760 327 L CB -0.396 41.318 42.059 -0.575 0.000 0.910 327 L HN 0.208 nan 8.230 nan 0.000 0.437 328 L N -0.674 120.568 121.223 0.032 0.000 2.046 328 L HA -0.220 4.104 4.340 -0.027 0.000 0.208 328 L C 2.458 179.390 176.870 0.103 0.000 1.077 328 L CA 1.453 56.346 54.840 0.087 0.000 0.747 328 L CB -0.435 41.638 42.059 0.023 0.000 0.896 328 L HN 0.344 nan 8.230 nan 0.000 0.432 329 E N -0.081 120.154 120.200 0.060 0.000 2.110 329 E HA -0.225 4.109 4.350 -0.027 0.000 0.193 329 E C 2.163 178.796 176.600 0.054 0.000 0.988 329 E CA 0.965 57.394 56.400 0.048 0.000 0.804 329 E CB 0.026 29.745 29.700 0.031 0.000 0.745 329 E HN 0.378 nan 8.360 nan 0.000 0.458 330 I N 0.295 120.902 120.570 0.062 0.000 2.202 330 I HA -0.241 3.913 4.170 -0.027 0.000 0.242 330 I C 2.082 178.268 176.117 0.115 0.000 1.091 330 I CA 1.484 62.821 61.300 0.063 0.000 1.368 330 I CB -1.189 36.831 38.000 0.033 0.000 1.058 330 I HN 0.121 nan 8.210 nan 0.000 0.410 331 Y N 1.680 122.020 120.300 0.067 0.000 2.128 331 Y HA -0.259 4.275 4.550 -0.027 0.000 0.284 331 Y C 2.890 178.826 175.900 0.060 0.000 1.154 331 Y CA 1.741 59.879 58.100 0.064 0.000 1.149 331 Y CB -0.576 37.884 38.460 -0.000 0.000 0.976 331 Y HN 0.278 nan 8.280 nan 0.000 0.505 332 Q N -0.049 119.866 119.800 0.191 0.000 2.096 332 Q HA -0.259 4.064 4.340 -0.027 0.000 0.204 332 Q C 2.268 178.298 176.000 0.051 0.000 0.982 332 Q CA 1.792 57.654 55.803 0.098 0.000 0.850 332 Q CB -0.256 28.518 28.738 0.060 0.000 0.901 332 Q HN 0.421 nan 8.270 nan 0.000 0.422 333 K N 0.229 120.635 120.400 0.010 0.000 2.057 333 K HA -0.188 4.116 4.320 -0.027 0.000 0.207 333 K C 1.645 178.151 176.600 -0.157 0.000 1.049 333 K CA 1.277 57.504 56.287 -0.101 0.000 0.931 333 K CB 0.010 32.403 32.500 -0.179 0.000 0.714 333 K HN 0.347 nan 8.250 nan 0.000 0.440 334 H N -0.111 118.956 119.070 -0.005 0.000 2.551 334 H HA 0.156 4.696 4.556 -0.027 0.000 0.266 334 H C 0.827 176.166 175.328 0.018 0.000 0.977 334 H CA 0.477 56.519 56.048 -0.011 0.000 1.163 334 H CB 0.140 29.871 29.762 -0.052 0.000 1.381 334 H HN 0.281 nan 8.280 nan 0.000 0.581 335 A N 0.000 122.897 122.820 0.129 0.000 2.254 335 A HA 0.000 4.304 4.320 -0.027 0.000 0.244 335 A CA 0.000 52.097 52.037 0.100 0.000 0.836 335 A CB 0.000 19.053 19.000 0.089 0.000 0.831 335 A HN 0.000 nan 8.150 nan 0.000 0.486