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 3i92_1_C DATA FIRST_RESID 2 DATA SEQUENCE KKLTIGLIGN PNSGKTTLFN QLTGSRQRVG NWAGVTVERK EGQFSTTDHQ DATA SEQUENCE VTLVDLPGTY SLTTISSQTS LDEQIACHYI LSGDADLLIN VVDASNLERN DATA SEQUENCE LYLTLQLLEL GIPCIVALNM LDIAEKQNIR IEIDALSARL GCPVIPLVST DATA SEQUENCE RGRGIEALKL AIDRYKANEN VELVHYAQPL LNEADSLAKV MPSDIPLKQR DATA SEQUENCE RWLGLQMLEG DIYSRAYAGE ASQHLDAALA RLRNEMDDPA LHIADARYQC DATA SEQUENCE IAAICDVVSN T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.624 176.600 0.040 0.000 0.988 2 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 2 K CB 0.000 32.403 32.500 -0.163 0.000 1.064 3 K N 1.350 121.767 120.400 0.029 0.000 2.412 3 K HA 0.257 4.577 4.320 0.000 0.000 0.281 3 K C -0.671 175.963 176.600 0.057 0.000 1.027 3 K CA -0.210 56.093 56.287 0.026 0.000 0.989 3 K CB 0.487 32.988 32.500 0.002 0.000 0.935 3 K HN 0.039 nan 8.250 nan 0.000 0.475 4 L N 2.760 124.000 121.223 0.029 0.000 2.376 4 L HA 0.246 4.586 4.340 0.000 0.000 0.275 4 L C -0.715 176.139 176.870 -0.027 0.000 0.987 4 L CA -0.039 54.804 54.840 0.006 0.000 0.828 4 L CB 2.120 44.150 42.059 -0.050 0.000 1.249 4 L HN 0.537 nan 8.230 nan 0.000 0.409 5 T N 5.723 120.283 114.554 0.009 0.000 2.738 5 T HA 0.574 4.924 4.350 0.000 0.000 0.298 5 T C 0.112 174.852 174.700 0.065 0.000 0.962 5 T CA -0.059 62.066 62.100 0.041 0.000 0.972 5 T CB 0.003 68.918 68.868 0.077 0.000 0.928 5 T HN 0.271 nan 8.240 nan 0.000 0.474 6 I N 2.317 122.931 120.570 0.073 0.000 2.412 6 I HA 0.536 4.706 4.170 0.000 0.000 0.296 6 I C 0.950 177.164 176.117 0.162 0.000 0.987 6 I CA -0.954 60.404 61.300 0.097 0.000 1.180 6 I CB 1.717 39.769 38.000 0.087 0.000 1.340 6 I HN 0.613 nan 8.210 nan 0.000 0.455 7 G N 5.421 114.330 108.800 0.182 0.000 2.367 7 G HA2 0.562 4.522 3.960 0.000 0.000 0.314 7 G HA3 0.562 4.522 3.960 0.000 0.000 0.314 7 G C -1.225 173.755 174.900 0.133 0.000 1.130 7 G CA -0.417 44.804 45.100 0.203 0.000 0.864 7 G HN 0.407 nan 8.290 nan 0.000 0.486 8 L N 2.975 124.269 121.223 0.119 0.000 2.277 8 L HA 0.647 4.987 4.340 0.000 0.000 0.284 8 L C -0.389 176.515 176.870 0.055 0.000 1.028 8 L CA -0.607 54.294 54.840 0.103 0.000 0.835 8 L CB 0.696 42.858 42.059 0.172 0.000 1.215 8 L HN 0.481 nan 8.230 nan 0.000 0.425 9 I N 3.592 124.184 120.570 0.037 0.000 2.785 9 I HA 0.948 5.118 4.170 0.000 0.000 0.302 9 I C -0.068 176.045 176.117 -0.007 0.000 1.069 9 I CA -0.216 61.091 61.300 0.013 0.000 1.045 9 I CB 2.072 40.085 38.000 0.021 0.000 1.236 9 I HN 0.633 nan 8.210 nan 0.000 0.429 10 G N 3.887 112.669 108.800 -0.030 0.000 2.322 10 G HA2 0.123 4.083 3.960 0.000 0.000 0.295 10 G HA3 0.123 4.083 3.960 0.000 0.000 0.295 10 G C -1.826 173.009 174.900 -0.109 0.000 1.369 10 G CA -0.915 44.157 45.100 -0.048 0.000 0.821 10 G HN 0.539 nan 8.290 nan 0.000 0.536 11 N N 1.017 119.630 118.700 -0.146 0.000 2.381 11 N HA 0.386 5.126 4.740 0.000 0.000 0.241 11 N C -2.377 172.923 175.510 -0.350 0.000 1.279 11 N CA -0.663 52.178 53.050 -0.348 0.000 0.896 11 N CB 0.363 38.664 38.487 -0.310 0.000 1.118 11 N HN 0.206 nan 8.380 nan 0.000 0.438 12 P HA 0.080 nan 4.420 nan 0.000 0.271 12 P C -0.429 176.760 177.300 -0.184 0.000 1.216 12 P CA 0.125 63.050 63.100 -0.293 0.000 0.776 12 P CB 0.210 31.747 31.700 -0.272 0.000 0.881 13 N N 0.293 118.939 118.700 -0.089 0.000 2.771 13 N HA -0.148 4.592 4.740 0.000 0.000 0.249 13 N C -0.425 175.066 175.510 -0.031 0.000 1.069 13 N CA 0.462 53.490 53.050 -0.037 0.000 0.688 13 N CB -1.069 37.418 38.487 -0.000 0.000 0.928 13 N HN 0.494 nan 8.380 nan 0.000 0.551 14 S N -1.146 114.530 115.700 -0.041 0.000 2.952 14 S HA 0.444 4.914 4.470 0.000 0.000 0.251 14 S C 1.003 175.593 174.600 -0.016 0.000 1.021 14 S CA 0.394 58.577 58.200 -0.027 0.000 1.067 14 S CB 1.040 64.214 63.200 -0.042 0.000 1.002 14 S HN 0.871 nan 8.310 nan 0.000 0.574 15 G N 2.495 111.288 108.800 -0.012 0.000 2.273 15 G HA2 -0.360 3.600 3.960 0.000 0.000 0.280 15 G HA3 -0.360 3.600 3.960 0.000 0.000 0.280 15 G C 0.594 175.495 174.900 0.002 0.000 1.047 15 G CA 0.740 45.838 45.100 -0.004 0.000 0.869 15 G HN 0.684 nan 8.290 nan 0.000 0.502 16 K N -0.947 119.451 120.400 -0.003 0.000 2.044 16 K HA 0.002 4.322 4.320 0.000 0.000 0.204 16 K C 2.425 179.050 176.600 0.042 0.000 1.049 16 K CA 1.653 57.946 56.287 0.010 0.000 0.945 16 K CB -0.241 32.250 32.500 -0.015 0.000 0.724 16 K HN 0.241 nan 8.250 nan 0.000 0.440 17 T N 0.642 115.207 114.554 0.020 0.000 2.821 17 T HA -0.082 4.268 4.350 0.000 0.000 0.267 17 T C 1.715 176.473 174.700 0.096 0.000 1.046 17 T CA 1.703 63.826 62.100 0.039 0.000 1.139 17 T CB -0.319 68.541 68.868 -0.013 0.000 0.871 17 T HN 0.351 nan 8.240 nan 0.000 0.454 18 T N 2.392 116.977 114.554 0.052 0.000 2.684 18 T HA -0.061 4.289 4.350 0.000 0.000 0.267 18 T C 1.850 176.574 174.700 0.040 0.000 1.036 18 T CA 0.915 63.039 62.100 0.040 0.000 1.148 18 T CB -0.443 68.434 68.868 0.015 0.000 0.863 18 T HN 0.135 nan 8.240 nan 0.000 0.436 19 L N 0.471 121.717 121.223 0.039 0.000 2.141 19 L HA 0.097 4.437 4.340 0.000 0.000 0.209 19 L C 1.924 178.800 176.870 0.010 0.000 1.094 19 L CA 1.443 56.286 54.840 0.005 0.000 0.763 19 L CB -0.763 41.297 42.059 0.001 0.000 0.908 19 L HN 0.237 nan 8.230 nan 0.000 0.437 20 F N 0.372 120.289 119.950 -0.055 0.000 2.075 20 F HA -0.239 4.288 4.527 0.000 0.000 0.297 20 F C 2.327 178.099 175.800 -0.047 0.000 1.113 20 F CA 1.916 59.889 58.000 -0.045 0.000 1.218 20 F CB -0.378 38.608 39.000 -0.024 0.000 0.984 20 F HN 0.210 nan 8.300 nan 0.000 0.472 21 N N 0.407 119.187 118.700 0.133 0.000 2.149 21 N HA -0.201 4.539 4.740 0.000 0.000 0.188 21 N C 1.826 177.286 175.510 -0.083 0.000 1.019 21 N CA 1.531 54.602 53.050 0.034 0.000 0.857 21 N CB -0.603 37.932 38.487 0.081 0.000 0.997 21 N HN 0.536 nan 8.380 nan 0.000 0.426 22 Q N 0.204 119.951 119.800 -0.088 0.000 2.119 22 Q HA 0.006 4.346 4.340 0.000 0.000 0.201 22 Q C 2.150 178.030 176.000 -0.200 0.000 0.972 22 Q CA 0.740 56.473 55.803 -0.117 0.000 0.847 22 Q CB 0.013 28.693 28.738 -0.098 0.000 0.903 22 Q HN 0.364 nan 8.270 nan 0.000 0.433 23 L N -0.171 120.866 121.223 -0.309 0.000 2.044 23 L HA -0.138 4.202 4.340 0.000 0.000 0.205 23 L C 2.708 179.360 176.870 -0.363 0.000 1.075 23 L CA 1.628 56.166 54.840 -0.504 0.000 0.747 23 L CB -0.511 41.100 42.059 -0.748 0.000 0.903 23 L HN 0.371 nan 8.230 nan 0.000 0.435 24 T N -3.426 110.910 114.554 -0.364 0.000 2.894 24 T HA 0.228 4.578 4.350 0.000 0.000 0.258 24 T C 1.398 176.026 174.700 -0.120 0.000 1.043 24 T CA 0.530 62.488 62.100 -0.238 0.000 1.141 24 T CB -0.210 68.382 68.868 -0.460 0.000 0.873 24 T HN 0.489 nan 8.240 nan 0.000 0.449 25 G N 1.141 109.871 108.800 -0.117 0.000 2.556 25 G HA2 -0.325 3.635 3.960 0.000 0.000 0.283 25 G HA3 -0.325 3.635 3.960 0.000 0.000 0.283 25 G C 1.061 175.947 174.900 -0.024 0.000 1.177 25 G CA 0.469 45.537 45.100 -0.054 0.000 0.978 25 G HN 0.647 nan 8.290 nan 0.000 0.554 26 S N 0.954 116.648 115.700 -0.010 0.000 2.522 26 S HA 0.061 4.531 4.470 0.000 0.000 0.227 26 S C 1.384 175.987 174.600 0.005 0.000 0.986 26 S CA 0.966 59.168 58.200 0.003 0.000 0.929 26 S CB -0.025 63.176 63.200 0.002 0.000 0.769 26 S HN 0.540 nan 8.310 nan 0.000 0.529 27 R N 2.888 123.387 120.500 -0.003 0.000 4.154 27 R HA 0.141 4.481 4.340 0.000 0.000 0.186 27 R C 0.345 176.648 176.300 0.005 0.000 1.750 27 R CA 0.007 56.108 56.100 0.002 0.000 1.431 27 R CB -0.510 29.792 30.300 0.005 0.000 1.383 27 R HN 0.576 nan 8.270 nan 0.000 0.788 28 Q N -0.122 119.696 119.800 0.029 0.000 2.565 28 Q HA 0.550 4.890 4.340 0.000 0.000 0.294 28 Q C -1.180 174.856 176.000 0.061 0.000 1.005 28 Q CA -1.230 54.617 55.803 0.073 0.000 0.771 28 Q CB 2.239 31.070 28.738 0.154 0.000 1.486 28 Q HN 0.144 nan 8.270 nan 0.000 0.422 29 R N 0.436 120.977 120.500 0.069 0.000 2.668 29 R HA 0.645 4.985 4.340 0.000 0.000 0.272 29 R C -1.817 174.480 176.300 -0.005 0.000 1.019 29 R CA -0.605 55.508 56.100 0.021 0.000 0.894 29 R CB 2.729 33.029 30.300 0.000 0.000 1.228 29 R HN 0.546 nan 8.270 nan 0.000 0.460 30 V N 2.502 122.398 119.914 -0.032 0.000 2.513 30 V HA 0.797 4.917 4.120 0.000 0.000 0.299 30 V C 0.467 176.506 176.094 -0.090 0.000 1.035 30 V CA -0.229 62.029 62.300 -0.070 0.000 0.889 30 V CB 1.504 33.296 31.823 -0.052 0.000 0.988 30 V HN 1.011 nan 8.190 nan 0.000 0.440 31 G N 3.639 112.353 108.800 -0.143 0.000 2.871 31 G HA2 0.631 4.591 3.960 0.000 0.000 0.282 31 G HA3 0.631 4.591 3.960 0.000 0.000 0.282 31 G C -1.453 173.335 174.900 -0.187 0.000 1.212 31 G CA -0.628 44.384 45.100 -0.147 0.000 0.812 31 G HN 0.787 nan 8.290 nan 0.000 0.547 32 N N -1.601 116.984 118.700 -0.191 0.000 2.357 32 N HA 0.541 5.281 4.740 0.000 0.000 0.284 32 N C -1.245 174.140 175.510 -0.208 0.000 1.236 32 N CA -0.921 52.029 53.050 -0.167 0.000 0.774 32 N CB 1.047 39.512 38.487 -0.035 0.000 1.534 32 N HN 0.596 nan 8.380 nan 0.000 0.478 33 W N 0.052 121.328 121.300 -0.040 0.000 2.049 33 W HA 0.577 5.237 4.660 -0.000 0.000 0.356 33 W C 0.749 177.249 176.519 -0.032 0.000 1.323 33 W CA -0.697 56.624 57.345 -0.039 0.000 1.336 33 W CB 0.444 29.875 29.460 -0.048 0.000 1.176 33 W HN 0.638 nan 8.180 nan 0.000 0.623 34 A N 1.805 124.780 122.820 0.257 0.000 2.505 34 A HA 0.430 4.750 4.320 0.000 0.000 0.271 34 A C 0.967 178.603 177.584 0.087 0.000 1.112 34 A CA 0.495 52.605 52.037 0.121 0.000 0.781 34 A CB -1.186 17.867 19.000 0.089 0.000 1.059 34 A HN 1.541 nan 8.150 nan 0.000 0.508 35 G N 1.365 110.204 108.800 0.066 0.000 2.273 35 G HA2 -0.033 3.927 3.960 0.000 0.000 0.280 35 G HA3 -0.033 3.927 3.960 0.000 0.000 0.280 35 G C -0.060 174.873 174.900 0.055 0.000 1.047 35 G CA 0.415 45.544 45.100 0.048 0.000 0.869 35 G HN 1.607 nan 8.290 nan 0.000 0.502 36 V N -1.194 118.768 119.914 0.080 0.000 3.012 36 V HA 0.605 4.725 4.120 0.000 0.000 0.307 36 V C 1.336 177.485 176.094 0.093 0.000 1.166 36 V CA 0.021 62.374 62.300 0.088 0.000 0.974 36 V CB 1.716 33.609 31.823 0.117 0.000 1.040 36 V HN 0.637 nan 8.190 nan 0.000 0.428 37 T N -0.675 113.922 114.554 0.071 0.000 2.951 37 T HA 0.018 4.368 4.350 0.000 0.000 0.268 37 T C 0.777 175.527 174.700 0.083 0.000 1.073 37 T CA 0.467 62.602 62.100 0.059 0.000 1.134 37 T CB -0.121 68.770 68.868 0.038 0.000 0.884 37 T HN 0.343 nan 8.240 nan 0.000 0.479 38 V N 2.702 122.696 119.914 0.134 0.000 2.720 38 V HA 0.030 4.150 4.120 0.000 0.000 0.307 38 V C 0.752 176.975 176.094 0.216 0.000 1.071 38 V CA -0.027 62.386 62.300 0.189 0.000 1.199 38 V CB 0.106 32.068 31.823 0.231 0.000 0.900 38 V HN 0.521 nan 8.190 nan 0.000 0.494 39 E N 3.942 124.203 120.200 0.103 0.000 2.398 39 E HA 0.186 4.536 4.350 0.000 0.000 0.263 39 E C 0.307 176.813 176.600 -0.157 0.000 1.046 39 E CA -0.294 56.087 56.400 -0.031 0.000 0.908 39 E CB 0.598 30.269 29.700 -0.048 0.000 0.963 39 E HN 0.366 nan 8.360 nan 0.000 0.431 40 R N 3.353 123.603 120.500 -0.418 0.000 2.585 40 R HA 0.125 4.465 4.340 0.000 0.000 0.278 40 R C -0.814 175.194 176.300 -0.486 0.000 1.663 40 R CA -0.344 55.284 56.100 -0.786 0.000 1.592 40 R CB 0.221 29.703 30.300 -1.363 0.000 1.200 40 R HN 0.451 nan 8.270 nan 0.000 0.611 41 K N 1.311 121.487 120.400 -0.374 0.000 2.414 41 K HA -0.016 4.304 4.320 0.000 0.000 0.272 41 K C -0.266 176.200 176.600 -0.223 0.000 0.993 41 K CA 0.744 56.845 56.287 -0.311 0.000 0.964 41 K CB 0.660 32.852 32.500 -0.513 0.000 0.925 41 K HN 0.438 nan 8.250 nan 0.000 0.487 42 E N 0.476 120.695 120.200 0.031 0.000 2.347 42 E HA 0.398 4.748 4.350 0.000 0.000 0.285 42 E C -1.383 175.370 176.600 0.255 0.000 0.925 42 E CA -0.601 55.895 56.400 0.160 0.000 0.779 42 E CB 1.559 31.252 29.700 -0.011 0.000 1.233 42 E HN 0.732 nan 8.360 nan 0.000 0.414 43 G N 2.236 111.195 108.800 0.266 0.000 2.766 43 G HA2 0.476 4.436 3.960 0.000 0.000 0.288 43 G HA3 0.476 4.436 3.960 0.000 0.000 0.288 43 G C -1.345 173.566 174.900 0.018 0.000 1.408 43 G CA -0.463 44.684 45.100 0.078 0.000 0.852 43 G HN 0.323 nan 8.290 nan 0.000 0.487 44 Q N -0.683 119.117 119.800 -0.001 0.000 2.377 44 Q HA 0.666 5.006 4.340 0.000 0.000 0.271 44 Q C -1.360 174.685 176.000 0.075 0.000 1.077 44 Q CA -0.605 55.187 55.803 -0.020 0.000 0.820 44 Q CB 2.818 31.539 28.738 -0.028 0.000 1.347 44 Q HN 0.677 nan 8.270 nan 0.000 0.444 45 F N -2.118 117.789 119.950 -0.071 0.000 2.741 45 F HA 0.760 5.287 4.527 -0.000 0.000 0.313 45 F C -1.220 174.563 175.800 -0.028 0.000 1.153 45 F CA -0.850 57.112 58.000 -0.063 0.000 0.931 45 F CB 1.300 40.244 39.000 -0.093 0.000 1.335 45 F HN 0.260 nan 8.300 nan 0.000 0.460 46 S N 0.121 115.925 115.700 0.174 0.000 2.548 46 S HA 0.809 5.279 4.470 0.000 0.000 0.286 46 S C -0.670 174.037 174.600 0.178 0.000 1.098 46 S CA -0.345 57.888 58.200 0.055 0.000 0.930 46 S CB 2.006 65.227 63.200 0.034 0.000 1.070 46 S HN 1.014 nan 8.310 nan 0.000 0.480 47 T N -1.754 112.869 114.554 0.115 0.000 2.773 47 T HA 0.459 4.809 4.350 0.000 0.000 0.278 47 T C 1.070 175.824 174.700 0.090 0.000 1.011 47 T CA -0.544 61.641 62.100 0.143 0.000 1.014 47 T CB 0.510 69.488 68.868 0.183 0.000 1.293 47 T HN 0.298 nan 8.240 nan 0.000 0.554 48 T N 0.653 115.259 114.554 0.086 0.000 2.759 48 T HA -0.054 4.296 4.350 0.000 0.000 0.269 48 T C 0.812 175.529 174.700 0.027 0.000 1.042 48 T CA 1.724 63.856 62.100 0.052 0.000 1.140 48 T CB -0.433 68.465 68.868 0.050 0.000 0.864 48 T HN 0.635 nan 8.240 nan 0.000 0.455 49 D N -1.124 119.305 120.400 0.048 0.000 2.454 49 D HA 0.172 4.812 4.640 0.000 0.000 0.214 49 D C -0.004 176.131 176.300 -0.274 0.000 1.088 49 D CA 0.243 54.193 54.000 -0.084 0.000 0.855 49 D CB 0.438 41.200 40.800 -0.063 0.000 1.025 49 D HN 0.401 nan 8.370 nan 0.000 0.502 50 H N -0.413 118.647 119.070 -0.017 0.000 2.637 50 H HA 0.443 4.999 4.556 -0.000 0.000 0.363 50 H C -0.815 174.456 175.328 -0.095 0.000 1.131 50 H CA -0.776 55.244 56.048 -0.047 0.000 1.183 50 H CB 1.638 31.373 29.762 -0.044 0.000 1.637 50 H HN -0.303 nan 8.280 nan 0.000 0.531 51 Q N 2.406 122.204 119.800 -0.004 0.000 2.390 51 Q HA 0.378 4.718 4.340 0.000 0.000 0.249 51 Q C -1.459 174.442 176.000 -0.166 0.000 0.996 51 Q CA -0.574 55.174 55.803 -0.092 0.000 0.899 51 Q CB 0.461 29.160 28.738 -0.066 0.000 1.216 51 Q HN 0.486 nan 8.270 nan 0.000 0.465 52 V N 3.689 123.365 119.914 -0.396 0.000 2.539 52 V HA 0.523 4.643 4.120 0.000 0.000 0.292 52 V C 0.035 175.882 176.094 -0.412 0.000 1.045 52 V CA -0.586 61.391 62.300 -0.538 0.000 0.945 52 V CB 1.851 32.942 31.823 -1.219 0.000 0.993 52 V HN 0.804 nan 8.190 nan 0.000 0.464 53 T N 5.609 120.037 114.554 -0.210 0.000 2.809 53 T HA 0.457 4.807 4.350 0.000 0.000 0.296 53 T C -0.580 174.122 174.700 0.003 0.000 1.015 53 T CA -0.216 61.833 62.100 -0.085 0.000 0.954 53 T CB 0.840 69.693 68.868 -0.025 0.000 0.950 53 T HN 0.363 nan 8.240 nan 0.000 0.450 54 L N 5.434 126.701 121.223 0.073 0.000 2.265 54 L HA 0.549 4.889 4.340 0.000 0.000 0.288 54 L C -0.588 176.446 176.870 0.273 0.000 1.058 54 L CA -0.181 54.782 54.840 0.206 0.000 0.809 54 L CB 0.907 43.114 42.059 0.247 0.000 1.179 54 L HN 0.377 nan 8.230 nan 0.000 0.429 55 V N 4.203 124.239 119.914 0.202 0.000 2.398 55 V HA 0.313 4.433 4.120 0.000 0.000 0.286 55 V C -0.512 175.607 176.094 0.041 0.000 1.026 55 V CA -0.774 61.566 62.300 0.067 0.000 0.868 55 V CB 1.627 33.398 31.823 -0.087 0.000 0.982 55 V HN 0.645 nan 8.190 nan 0.000 0.443 56 D N 5.041 125.386 120.400 -0.092 0.000 2.313 56 D HA 0.325 4.965 4.640 0.000 0.000 0.239 56 D C -0.478 175.794 176.300 -0.046 0.000 1.142 56 D CA -0.309 53.586 54.000 -0.175 0.000 0.847 56 D CB 0.883 41.305 40.800 -0.630 0.000 1.082 56 D HN 0.109 nan 8.370 nan 0.000 0.480 57 L N 4.791 126.023 121.223 0.014 0.000 2.421 57 L HA 0.493 4.833 4.340 0.000 0.000 0.263 57 L C -1.810 175.078 176.870 0.030 0.000 1.122 57 L CA -2.170 52.718 54.840 0.080 0.000 0.804 57 L CB 0.108 42.172 42.059 0.009 0.000 1.150 57 L HN 0.296 nan 8.230 nan 0.000 0.457 58 P HA 0.093 nan 4.420 nan 0.000 0.269 58 P C 0.011 177.275 177.300 -0.061 0.000 1.215 58 P CA -0.308 62.774 63.100 -0.030 0.000 0.780 58 P CB 0.411 32.065 31.700 -0.076 0.000 0.898 59 G N 0.751 109.508 108.800 -0.072 0.000 2.299 59 G HA2 0.367 4.327 3.960 0.000 0.000 0.256 59 G HA3 0.367 4.327 3.960 0.000 0.000 0.256 59 G C -0.386 174.434 174.900 -0.132 0.000 1.259 59 G CA 0.274 45.304 45.100 -0.116 0.000 0.943 59 G HN 0.534 nan 8.290 nan 0.000 0.479 60 T N 1.721 116.179 114.554 -0.160 0.000 2.971 60 T HA 0.347 4.697 4.350 0.000 0.000 0.304 60 T C 0.353 174.979 174.700 -0.125 0.000 1.038 60 T CA -0.634 61.405 62.100 -0.102 0.000 1.007 60 T CB 0.957 69.802 68.868 -0.039 0.000 1.055 60 T HN 0.354 nan 8.240 nan 0.000 0.451 61 Y N 2.879 123.192 120.300 0.023 0.000 2.420 61 Y HA 0.386 4.936 4.550 -0.000 0.000 0.292 61 Y C 1.623 177.584 175.900 0.102 0.000 1.119 61 Y CA 0.514 58.638 58.100 0.041 0.000 1.229 61 Y CB 0.530 38.991 38.460 0.000 0.000 1.026 61 Y HN 0.614 nan 8.280 nan 0.000 0.554 62 S N -1.514 114.328 115.700 0.237 0.000 2.537 62 S HA 0.321 4.791 4.470 0.000 0.000 0.270 62 S C 0.192 174.889 174.600 0.161 0.000 1.142 62 S CA -0.703 57.650 58.200 0.254 0.000 0.870 62 S CB 0.477 63.870 63.200 0.322 0.000 1.112 62 S HN 0.132 nan 8.310 nan 0.000 0.466 63 L N 2.089 123.409 121.223 0.162 0.000 2.217 63 L HA 0.118 4.458 4.340 0.000 0.000 0.211 63 L C 1.301 178.260 176.870 0.147 0.000 1.107 63 L CA 1.149 56.060 54.840 0.117 0.000 0.783 63 L CB -0.620 41.489 42.059 0.084 0.000 0.919 63 L HN 0.857 nan 8.230 nan 0.000 0.442 64 T N -4.200 110.476 114.554 0.204 0.000 2.888 64 T HA 0.515 4.865 4.350 0.000 0.000 0.288 64 T C -0.299 174.477 174.700 0.127 0.000 1.063 64 T CA -0.622 61.580 62.100 0.170 0.000 1.010 64 T CB 2.443 71.446 68.868 0.225 0.000 1.214 64 T HN -0.188 nan 8.240 nan 0.000 0.533 65 T N 1.921 116.523 114.554 0.081 0.000 2.890 65 T HA 0.417 4.767 4.350 0.000 0.000 0.295 65 T C 0.792 175.559 174.700 0.111 0.000 0.993 65 T CA -0.723 61.416 62.100 0.066 0.000 0.979 65 T CB 0.932 69.788 68.868 -0.019 0.000 0.967 65 T HN 0.516 nan 8.240 nan 0.000 0.441 66 I N 1.890 122.520 120.570 0.099 0.000 2.272 66 I HA -0.029 4.141 4.170 0.000 0.000 0.235 66 I C 2.485 178.648 176.117 0.075 0.000 1.071 66 I CA 1.095 62.449 61.300 0.089 0.000 1.374 66 I CB -1.545 36.504 38.000 0.081 0.000 1.121 66 I HN 0.591 nan 8.210 nan 0.000 0.420 67 S N -0.081 115.650 115.700 0.052 0.000 2.388 67 S HA 0.008 4.479 4.470 0.000 0.000 0.223 67 S C 1.565 176.191 174.600 0.043 0.000 1.034 67 S CA 0.306 58.528 58.200 0.037 0.000 0.963 67 S CB -0.429 62.780 63.200 0.015 0.000 0.827 67 S HN 0.381 nan 8.310 nan 0.000 0.481 68 S N 1.495 117.216 115.700 0.035 0.000 2.602 68 S HA 0.220 4.690 4.470 0.000 0.000 0.257 68 S C -0.143 174.502 174.600 0.075 0.000 1.250 68 S CA -0.662 57.558 58.200 0.034 0.000 0.986 68 S CB 0.116 63.319 63.200 0.004 0.000 1.040 68 S HN 0.605 nan 8.310 nan 0.000 0.562 69 Q N 0.429 120.267 119.800 0.062 0.000 2.342 69 Q HA 0.430 4.770 4.340 0.000 0.000 0.267 69 Q C -0.411 175.552 176.000 -0.061 0.000 1.038 69 Q CA -0.759 55.103 55.803 0.099 0.000 0.832 69 Q CB 1.316 30.142 28.738 0.148 0.000 1.323 69 Q HN 0.522 nan 8.270 nan 0.000 0.448 70 T N 1.161 115.519 114.554 -0.327 0.000 2.726 70 T HA 0.289 4.639 4.350 0.000 0.000 0.294 70 T C 0.028 174.606 174.700 -0.203 0.000 1.013 70 T CA 0.246 62.114 62.100 -0.388 0.000 0.996 70 T CB 0.438 68.833 68.868 -0.788 0.000 1.016 70 T HN 0.776 nan 8.240 nan 0.000 0.529 71 S N 1.961 117.574 115.700 -0.146 0.000 2.689 71 S HA 0.479 4.949 4.470 0.000 0.000 0.306 71 S C 1.274 175.826 174.600 -0.080 0.000 1.104 71 S CA -1.070 57.083 58.200 -0.078 0.000 0.973 71 S CB 0.965 64.140 63.200 -0.042 0.000 1.121 71 S HN 0.667 nan 8.310 nan 0.000 0.523 72 L N 0.429 121.618 121.223 -0.056 0.000 1.994 72 L HA -0.131 4.209 4.340 0.000 0.000 0.208 72 L C 1.756 178.563 176.870 -0.106 0.000 1.071 72 L CA 2.104 56.905 54.840 -0.065 0.000 0.745 72 L CB -0.766 41.266 42.059 -0.046 0.000 0.892 72 L HN 0.749 nan 8.230 nan 0.000 0.431 73 D N 0.040 120.383 120.400 -0.096 0.000 2.116 73 D HA -0.244 4.396 4.640 0.000 0.000 0.193 73 D C 2.055 178.277 176.300 -0.130 0.000 0.998 73 D CA 1.525 55.450 54.000 -0.124 0.000 0.836 73 D CB -0.086 40.669 40.800 -0.075 0.000 0.951 73 D HN 0.476 nan 8.370 nan 0.000 0.449 74 E N 0.218 120.368 120.200 -0.085 0.000 2.077 74 E HA -0.154 4.196 4.350 0.000 0.000 0.193 74 E C 2.233 178.797 176.600 -0.059 0.000 0.989 74 E CA 0.641 57.004 56.400 -0.061 0.000 0.800 74 E CB 0.017 29.690 29.700 -0.046 0.000 0.746 74 E HN 0.328 nan 8.360 nan 0.000 0.452 75 Q N 0.245 120.003 119.800 -0.071 0.000 2.119 75 Q HA -0.130 4.210 4.340 0.000 0.000 0.201 75 Q C 2.336 178.316 176.000 -0.034 0.000 0.972 75 Q CA 0.976 56.771 55.803 -0.013 0.000 0.847 75 Q CB -0.065 28.669 28.738 -0.007 0.000 0.903 75 Q HN 0.415 nan 8.270 nan 0.000 0.433 76 I N 0.565 121.021 120.570 -0.189 0.000 2.252 76 I HA -0.234 3.936 4.170 0.000 0.000 0.245 76 I C 2.458 178.369 176.117 -0.344 0.000 1.102 76 I CA 0.897 61.948 61.300 -0.415 0.000 1.385 76 I CB -0.442 37.070 38.000 -0.814 0.000 1.064 76 I HN 0.064 nan 8.210 nan 0.000 0.414 77 A N -0.022 122.657 122.820 -0.235 0.000 1.858 77 A HA -0.302 4.018 4.320 0.000 0.000 0.216 77 A C 2.555 180.137 177.584 -0.003 0.000 1.190 77 A CA 2.004 53.973 52.037 -0.113 0.000 0.617 77 A CB -1.439 17.515 19.000 -0.077 0.000 0.827 77 A HN 0.606 nan 8.150 nan 0.000 0.443 78 C N -1.198 118.106 119.300 0.006 0.000 2.413 78 C HA -0.158 4.302 4.460 0.000 0.000 0.276 78 C C 2.657 177.660 174.990 0.022 0.000 1.248 78 C CA 1.535 60.559 59.018 0.010 0.000 1.742 78 C CB -1.505 26.264 27.740 0.047 0.000 2.017 78 C HN 0.726 nan 8.230 nan 0.000 0.481 79 H N -1.663 117.421 119.070 0.024 0.000 2.389 79 H HA -0.147 4.409 4.556 0.000 0.000 0.299 79 H C 1.949 177.317 175.328 0.067 0.000 1.081 79 H CA 2.250 58.352 56.048 0.091 0.000 1.345 79 H CB -0.660 29.169 29.762 0.112 0.000 1.393 79 H HN 0.725 nan 8.280 nan 0.000 0.520 80 Y N 0.571 120.951 120.300 0.134 0.000 2.263 80 Y HA -0.103 4.447 4.550 0.000 0.000 0.292 80 Y C 2.382 178.312 175.900 0.050 0.000 1.130 80 Y CA 0.885 59.061 58.100 0.128 0.000 1.179 80 Y CB -0.128 38.395 38.460 0.105 0.000 0.998 80 Y HN 0.084 nan 8.280 nan 0.000 0.532 81 I N 0.052 120.628 120.570 0.010 0.000 2.315 81 I HA -0.257 3.913 4.170 0.000 0.000 0.248 81 I C 2.083 178.077 176.117 -0.205 0.000 1.117 81 I CA 1.356 62.590 61.300 -0.110 0.000 1.404 81 I CB -1.277 36.663 38.000 -0.099 0.000 1.071 81 I HN 0.311 nan 8.210 nan 0.000 0.419 82 L N -0.100 120.993 121.223 -0.217 0.000 2.395 82 L HA -0.059 4.281 4.340 0.000 0.000 0.218 82 L C 2.607 179.360 176.870 -0.195 0.000 1.130 82 L CA 0.442 55.129 54.840 -0.255 0.000 0.826 82 L CB -0.450 41.368 42.059 -0.402 0.000 0.941 82 L HN 0.186 nan 8.230 nan 0.000 0.451 83 S N 0.503 116.092 115.700 -0.183 0.000 2.370 83 S HA -0.174 4.296 4.470 0.000 0.000 0.226 83 S C 1.746 176.255 174.600 -0.151 0.000 1.033 83 S CA 1.499 59.617 58.200 -0.138 0.000 1.011 83 S CB -0.400 62.705 63.200 -0.159 0.000 0.852 83 S HN 0.641 nan 8.310 nan 0.000 0.457 84 G N 0.847 109.520 108.800 -0.211 0.000 2.148 84 G HA2 -0.321 3.639 3.960 0.000 0.000 0.254 84 G HA3 -0.321 3.639 3.960 0.000 0.000 0.254 84 G C 0.457 175.268 174.900 -0.148 0.000 0.981 84 G CA 1.033 46.040 45.100 -0.155 0.000 0.670 84 G HN 0.644 nan 8.290 nan 0.000 0.528 85 D N 0.636 120.895 120.400 -0.235 0.000 2.117 85 D HA 0.255 4.895 4.640 0.000 0.000 0.198 85 D C 1.813 178.060 176.300 -0.087 0.000 0.982 85 D CA 1.627 55.537 54.000 -0.149 0.000 0.828 85 D CB -0.422 40.281 40.800 -0.162 0.000 0.967 85 D HN 1.105 nan 8.370 nan 0.000 0.464 86 A N 0.353 123.080 122.820 -0.154 0.000 2.450 86 A HA 0.147 4.467 4.320 0.000 0.000 0.255 86 A C 0.835 178.413 177.584 -0.010 0.000 1.096 86 A CA -0.184 51.857 52.037 0.007 0.000 0.778 86 A CB 0.372 19.426 19.000 0.089 0.000 1.031 86 A HN 0.177 nan 8.150 nan 0.000 0.494 87 D N 0.691 121.101 120.400 0.016 0.000 2.137 87 D HA 0.100 4.740 4.640 0.000 0.000 0.202 87 D C 0.777 177.082 176.300 0.009 0.000 0.970 87 D CA 1.755 55.763 54.000 0.014 0.000 0.837 87 D CB -0.143 40.669 40.800 0.020 0.000 0.981 87 D HN 0.616 nan 8.370 nan 0.000 0.475 88 L N -2.476 118.739 121.223 -0.013 0.000 2.389 88 L HA 0.577 4.917 4.340 0.000 0.000 0.249 88 L C -1.883 174.960 176.870 -0.044 0.000 1.083 88 L CA -1.015 53.783 54.840 -0.070 0.000 0.876 88 L CB 1.882 43.826 42.059 -0.191 0.000 1.489 88 L HN -0.262 nan 8.230 nan 0.000 0.412 89 L N 1.536 122.710 121.223 -0.082 0.000 2.436 89 L HA 0.525 4.865 4.340 0.000 0.000 0.268 89 L C -0.943 175.895 176.870 -0.055 0.000 0.974 89 L CA -0.516 54.308 54.840 -0.026 0.000 0.826 89 L CB 2.161 44.216 42.059 -0.006 0.000 1.291 89 L HN 0.544 nan 8.230 nan 0.000 0.406 90 I N 3.007 123.571 120.570 -0.009 0.000 2.308 90 I HA 0.090 4.260 4.170 0.000 0.000 0.293 90 I C 0.100 176.214 176.117 -0.005 0.000 1.078 90 I CA -0.116 61.175 61.300 -0.014 0.000 1.292 90 I CB 0.593 38.602 38.000 0.015 0.000 1.423 90 I HN 0.535 nan 8.210 nan 0.000 0.493 91 N N 6.723 125.410 118.700 -0.023 0.000 2.408 91 N HA 0.153 4.893 4.740 0.000 0.000 0.257 91 N C -0.767 174.736 175.510 -0.011 0.000 1.064 91 N CA -0.222 52.819 53.050 -0.015 0.000 0.952 91 N CB 1.105 39.579 38.487 -0.022 0.000 1.093 91 N HN 0.221 nan 8.380 nan 0.000 0.490 92 V N 4.089 123.999 119.914 -0.007 0.000 2.432 92 V HA 0.305 4.425 4.120 0.000 0.000 0.271 92 V C 0.132 176.220 176.094 -0.009 0.000 1.046 92 V CA -0.560 61.735 62.300 -0.008 0.000 0.945 92 V CB 1.055 32.874 31.823 -0.006 0.000 0.992 92 V HN 0.317 nan 8.190 nan 0.000 0.471 93 V N 3.723 123.634 119.914 -0.005 0.000 2.588 93 V HA 0.370 4.490 4.120 0.000 0.000 0.304 93 V C -0.417 175.680 176.094 0.005 0.000 1.042 93 V CA -0.749 61.552 62.300 0.003 0.000 0.877 93 V CB 2.169 33.996 31.823 0.007 0.000 0.996 93 V HN 0.877 nan 8.190 nan 0.000 0.425 94 D N 3.484 123.891 120.400 0.012 0.000 2.336 94 D HA 0.401 5.041 4.640 0.000 0.000 0.249 94 D C 0.923 177.235 176.300 0.019 0.000 1.213 94 D CA 0.222 54.231 54.000 0.015 0.000 0.870 94 D CB 1.972 42.786 40.800 0.023 0.000 1.076 94 D HN 0.615 nan 8.370 nan 0.000 0.483 95 A N 3.143 125.971 122.820 0.013 0.000 2.015 95 A HA -0.130 4.190 4.320 0.000 0.000 0.219 95 A C 2.104 179.697 177.584 0.015 0.000 1.163 95 A CA 1.593 53.638 52.037 0.012 0.000 0.646 95 A CB -0.442 18.562 19.000 0.007 0.000 0.806 95 A HN 0.614 nan 8.150 nan 0.000 0.448 96 S N -0.703 115.007 115.700 0.017 0.000 2.428 96 S HA -0.080 4.390 4.470 0.000 0.000 0.230 96 S C 0.956 175.571 174.600 0.026 0.000 1.014 96 S CA 1.168 59.379 58.200 0.019 0.000 0.957 96 S CB -0.463 62.748 63.200 0.018 0.000 0.784 96 S HN 0.651 nan 8.310 nan 0.000 0.499 97 N N 0.247 118.967 118.700 0.034 0.000 2.598 97 N HA 0.339 5.079 4.740 0.000 0.000 0.309 97 N C 0.849 176.389 175.510 0.050 0.000 1.645 97 N CA -0.101 52.976 53.050 0.046 0.000 0.936 97 N CB 0.133 38.658 38.487 0.063 0.000 1.323 97 N HN 0.279 nan 8.380 nan 0.000 0.497 98 L N 0.476 121.720 121.223 0.036 0.000 1.971 98 L HA -0.235 4.105 4.340 0.000 0.000 0.215 98 L C 2.331 179.227 176.870 0.045 0.000 1.072 98 L CA 1.913 56.773 54.840 0.033 0.000 0.758 98 L CB -0.212 41.858 42.059 0.019 0.000 0.889 98 L HN 0.494 nan 8.230 nan 0.000 0.433 99 E N -0.185 120.037 120.200 0.037 0.000 2.097 99 E HA -0.337 4.013 4.350 0.000 0.000 0.196 99 E C 2.277 178.927 176.600 0.084 0.000 1.000 99 E CA 1.768 58.191 56.400 0.040 0.000 0.804 99 E CB -0.124 29.588 29.700 0.019 0.000 0.740 99 E HN 0.348 nan 8.360 nan 0.000 0.454 100 R N 0.158 120.712 120.500 0.089 0.000 2.115 100 R HA -0.050 4.290 4.340 0.000 0.000 0.230 100 R C 1.976 178.384 176.300 0.181 0.000 1.111 100 R CA 1.642 57.813 56.100 0.120 0.000 0.976 100 R CB -0.088 30.272 30.300 0.100 0.000 0.870 100 R HN 0.266 nan 8.270 nan 0.000 0.445 101 N N 0.232 119.018 118.700 0.143 0.000 2.216 101 N HA -0.105 4.635 4.740 0.000 0.000 0.183 101 N C 1.692 177.280 175.510 0.130 0.000 1.017 101 N CA 0.958 54.086 53.050 0.130 0.000 0.861 101 N CB 0.015 38.547 38.487 0.075 0.000 0.986 101 N HN 0.234 nan 8.380 nan 0.000 0.428 102 L N 0.369 121.658 121.223 0.110 0.000 2.353 102 L HA -0.183 4.157 4.340 0.000 0.000 0.220 102 L C 2.195 179.132 176.870 0.112 0.000 1.133 102 L CA 0.735 55.625 54.840 0.083 0.000 0.798 102 L CB -0.402 41.685 42.059 0.047 0.000 0.922 102 L HN 0.237 nan 8.230 nan 0.000 0.445 103 Y N 0.207 120.546 120.300 0.064 0.000 2.165 103 Y HA -0.320 4.230 4.550 0.000 0.000 0.286 103 Y C 2.322 178.278 175.900 0.094 0.000 1.155 103 Y CA 1.781 59.932 58.100 0.086 0.000 1.164 103 Y CB 0.061 38.584 38.460 0.104 0.000 0.978 103 Y HN 0.116 nan 8.280 nan 0.000 0.513 104 L N -0.619 120.749 121.223 0.242 0.000 2.109 104 L HA -0.119 4.221 4.340 0.000 0.000 0.207 104 L C 2.159 179.051 176.870 0.035 0.000 1.086 104 L CA 2.344 57.267 54.840 0.139 0.000 0.760 104 L CB -1.090 41.044 42.059 0.124 0.000 0.910 104 L HN 0.180 nan 8.230 nan 0.000 0.437 105 T N 0.022 114.593 114.554 0.029 0.000 2.746 105 T HA -0.191 4.159 4.350 0.000 0.000 0.267 105 T C 1.806 176.488 174.700 -0.030 0.000 1.039 105 T CA 1.680 63.778 62.100 -0.005 0.000 1.142 105 T CB -0.432 68.439 68.868 0.005 0.000 0.866 105 T HN 0.279 nan 8.240 nan 0.000 0.444 106 L N 1.340 122.539 121.223 -0.040 0.000 2.017 106 L HA -0.103 4.237 4.340 0.000 0.000 0.208 106 L C 2.465 179.307 176.870 -0.047 0.000 1.073 106 L CA 1.745 56.555 54.840 -0.049 0.000 0.745 106 L CB -0.895 41.111 42.059 -0.088 0.000 0.894 106 L HN 0.265 nan 8.230 nan 0.000 0.432 107 Q N -0.786 118.979 119.800 -0.058 0.000 2.112 107 Q HA -0.230 4.110 4.340 0.000 0.000 0.206 107 Q C 2.217 178.060 176.000 -0.262 0.000 0.987 107 Q CA 2.077 57.836 55.803 -0.072 0.000 0.858 107 Q CB -0.334 28.408 28.738 0.007 0.000 0.905 107 Q HN 0.553 nan 8.270 nan 0.000 0.420 108 L N -0.022 121.097 121.223 -0.172 0.000 2.109 108 L HA -0.143 4.197 4.340 0.000 0.000 0.207 108 L C 2.250 179.026 176.870 -0.157 0.000 1.086 108 L CA 0.814 55.545 54.840 -0.182 0.000 0.760 108 L CB -0.422 41.573 42.059 -0.107 0.000 0.910 108 L HN 0.258 nan 8.230 nan 0.000 0.437 109 L N -0.582 120.581 121.223 -0.100 0.000 2.217 109 L HA -0.111 4.229 4.340 0.000 0.000 0.211 109 L C 2.479 179.314 176.870 -0.059 0.000 1.107 109 L CA 0.873 55.677 54.840 -0.060 0.000 0.783 109 L CB -0.356 41.688 42.059 -0.025 0.000 0.919 109 L HN 0.280 nan 8.230 nan 0.000 0.442 110 E N 0.333 120.486 120.200 -0.078 0.000 2.107 110 E HA -0.145 4.205 4.350 0.000 0.000 0.191 110 E C 2.268 178.782 176.600 -0.144 0.000 0.982 110 E CA 0.860 57.245 56.400 -0.024 0.000 0.809 110 E CB -0.003 29.785 29.700 0.147 0.000 0.756 110 E HN 0.473 nan 8.360 nan 0.000 0.459 111 L N -0.234 120.759 121.223 -0.385 0.000 2.362 111 L HA -0.033 4.307 4.340 0.000 0.000 0.219 111 L C 1.512 178.270 176.870 -0.187 0.000 1.134 111 L CA 0.698 55.305 54.840 -0.389 0.000 0.807 111 L CB -0.267 41.443 42.059 -0.582 0.000 0.927 111 L HN 0.330 nan 8.230 nan 0.000 0.447 112 G N 0.722 109.445 108.800 -0.128 0.000 2.148 112 G HA2 -0.318 3.642 3.960 0.000 0.000 0.254 112 G HA3 -0.318 3.642 3.960 0.000 0.000 0.254 112 G C 0.134 175.001 174.900 -0.054 0.000 0.981 112 G CA 0.122 45.185 45.100 -0.062 0.000 0.670 112 G HN 0.241 nan 8.290 nan 0.000 0.528 113 I N 2.039 122.555 120.570 -0.089 0.000 2.556 113 I HA 0.450 4.620 4.170 0.000 0.000 0.284 113 I C -1.607 174.491 176.117 -0.031 0.000 1.114 113 I CA -2.446 58.812 61.300 -0.070 0.000 1.418 113 I CB 0.619 38.556 38.000 -0.105 0.000 1.394 113 I HN -0.063 nan 8.210 nan 0.000 0.552 114 P HA 0.043 nan 4.420 nan 0.000 0.265 114 P C -1.201 176.027 177.300 -0.120 0.000 1.193 114 P CA -0.125 63.006 63.100 0.053 0.000 0.765 114 P CB 0.355 32.154 31.700 0.166 0.000 0.823 115 C N 5.053 124.229 119.300 -0.206 0.000 2.642 115 C HA 0.571 5.031 4.460 0.000 0.000 0.344 115 C C -0.946 173.884 174.990 -0.266 0.000 1.110 115 C CA -0.471 58.426 59.018 -0.202 0.000 1.298 115 C CB -0.147 27.541 27.740 -0.086 0.000 1.827 115 C HN 0.474 nan 8.230 nan 0.000 0.467 116 I N 5.507 125.930 120.570 -0.245 0.000 2.406 116 I HA 0.439 4.609 4.170 0.000 0.000 0.290 116 I C -0.181 175.886 176.117 -0.084 0.000 0.999 116 I CA -0.604 60.597 61.300 -0.165 0.000 1.124 116 I CB 1.858 39.752 38.000 -0.177 0.000 1.289 116 I HN 0.263 nan 8.210 nan 0.000 0.441 117 V N 5.591 125.476 119.914 -0.048 0.000 2.465 117 V HA 0.523 4.643 4.120 0.000 0.000 0.279 117 V C 0.352 176.432 176.094 -0.023 0.000 1.045 117 V CA -0.351 61.932 62.300 -0.029 0.000 0.938 117 V CB 1.560 33.373 31.823 -0.016 0.000 0.986 117 V HN 0.827 nan 8.190 nan 0.000 0.467 118 A N 6.881 129.689 122.820 -0.020 0.000 2.316 118 A HA 0.619 4.939 4.320 0.000 0.000 0.324 118 A C -0.479 177.097 177.584 -0.012 0.000 1.375 118 A CA -0.453 51.573 52.037 -0.018 0.000 0.882 118 A CB 0.095 19.082 19.000 -0.022 0.000 1.152 118 A HN 0.813 nan 8.150 nan 0.000 0.512 119 L N 3.163 124.381 121.223 -0.009 0.000 2.361 119 L HA 0.205 4.545 4.340 0.000 0.000 0.278 119 L C 0.539 177.405 176.870 -0.007 0.000 1.113 119 L CA 0.124 54.961 54.840 -0.005 0.000 0.849 119 L CB 0.468 42.526 42.059 -0.003 0.000 1.155 119 L HN 0.862 nan 8.230 nan 0.000 0.452 120 N N 3.078 121.775 118.700 -0.004 0.000 2.577 120 N HA 0.418 5.158 4.740 0.000 0.000 0.285 120 N C -0.095 175.414 175.510 -0.001 0.000 1.309 120 N CA -0.746 52.301 53.050 -0.005 0.000 0.798 120 N CB 1.260 39.743 38.487 -0.007 0.000 1.463 120 N HN 0.471 nan 8.380 nan 0.000 0.518 121 M N 1.023 120.622 119.600 -0.001 0.000 2.653 121 M HA -0.208 4.272 4.480 0.000 0.000 0.203 121 M C 0.385 176.687 176.300 0.002 0.000 0.502 121 M CA 0.484 55.785 55.300 0.002 0.000 0.601 121 M CB -2.491 30.112 32.600 0.006 0.000 2.228 121 M HN 0.634 nan 8.290 nan 0.000 0.711 122 L N 0.639 121.862 121.223 -0.000 0.000 2.079 122 L HA -0.237 4.103 4.340 0.000 0.000 0.210 122 L C 2.405 179.275 176.870 0.001 0.000 1.081 122 L CA 2.288 57.128 54.840 -0.000 0.000 0.752 122 L CB -0.571 41.486 42.059 -0.002 0.000 0.896 122 L HN 0.533 nan 8.230 nan 0.000 0.433 123 D N 0.469 120.869 120.400 0.000 0.000 2.117 123 D HA -0.217 4.423 4.640 0.000 0.000 0.198 123 D C 2.057 178.359 176.300 0.003 0.000 0.982 123 D CA 1.441 55.441 54.000 0.001 0.000 0.828 123 D CB -0.517 40.283 40.800 -0.000 0.000 0.967 123 D HN 0.374 nan 8.370 nan 0.000 0.464 124 I N 1.056 121.628 120.570 0.004 0.000 2.286 124 I HA -0.200 3.970 4.170 0.000 0.000 0.248 124 I C 2.705 178.826 176.117 0.007 0.000 1.115 124 I CA 1.012 62.315 61.300 0.006 0.000 1.392 124 I CB -0.361 37.644 38.000 0.008 0.000 1.065 124 I HN 0.041 nan 8.210 nan 0.000 0.418 125 A N 0.380 123.204 122.820 0.006 0.000 1.940 125 A HA -0.272 4.048 4.320 0.000 0.000 0.219 125 A C 2.182 179.769 177.584 0.005 0.000 1.176 125 A CA 2.062 54.103 52.037 0.007 0.000 0.631 125 A CB -0.474 18.529 19.000 0.006 0.000 0.814 125 A HN 0.355 nan 8.150 nan 0.000 0.446 126 E N -0.405 119.798 120.200 0.004 0.000 2.076 126 E HA -0.053 4.297 4.350 0.000 0.000 0.190 126 E C 1.960 178.562 176.600 0.004 0.000 0.979 126 E CA 1.190 57.592 56.400 0.003 0.000 0.807 126 E CB -0.111 29.591 29.700 0.002 0.000 0.761 126 E HN 0.490 nan 8.360 nan 0.000 0.454 127 K N 0.111 120.513 120.400 0.004 0.000 2.152 127 K HA -0.095 4.225 4.320 0.000 0.000 0.206 127 K C 1.581 178.184 176.600 0.005 0.000 1.048 127 K CA 1.198 57.487 56.287 0.004 0.000 0.933 127 K CB 0.045 32.548 32.500 0.004 0.000 0.721 127 K HN 0.142 nan 8.250 nan 0.000 0.447 128 Q N 0.370 120.174 119.800 0.006 0.000 2.320 128 Q HA 0.116 4.456 4.340 0.000 0.000 0.201 128 Q C -0.767 175.237 176.000 0.006 0.000 0.910 128 Q CA -0.316 55.492 55.803 0.007 0.000 0.946 128 Q CB 0.352 29.095 28.738 0.009 0.000 1.062 128 Q HN 0.207 nan 8.270 nan 0.000 0.503 129 N N 1.324 120.027 118.700 0.005 0.000 2.608 129 N HA -0.154 4.586 4.740 0.000 0.000 0.273 129 N C -1.412 174.100 175.510 0.005 0.000 1.133 129 N CA 0.856 53.909 53.050 0.004 0.000 0.726 129 N CB -0.645 37.844 38.487 0.004 0.000 0.890 129 N HN 0.222 nan 8.380 nan 0.000 0.548 130 I N 1.023 121.596 120.570 0.005 0.000 2.465 130 I HA 0.429 4.599 4.170 0.000 0.000 0.291 130 I C 0.389 176.508 176.117 0.004 0.000 1.014 130 I CA -0.451 60.852 61.300 0.005 0.000 1.093 130 I CB 1.989 39.993 38.000 0.007 0.000 1.267 130 I HN 0.029 nan 8.210 nan 0.000 0.431 131 R N 6.367 126.868 120.500 0.003 0.000 2.513 131 R HA 0.659 4.999 4.340 0.000 0.000 0.301 131 R C -1.136 175.165 176.300 0.001 0.000 0.968 131 R CA -0.823 55.279 56.100 0.002 0.000 0.872 131 R CB 2.321 32.622 30.300 0.001 0.000 1.177 131 R HN 0.501 nan 8.270 nan 0.000 0.444 132 I N -1.288 119.283 120.570 0.001 0.000 2.439 132 I HA 0.364 4.534 4.170 0.000 0.000 0.283 132 I C 0.036 176.153 176.117 0.000 0.000 1.023 132 I CA -0.812 60.488 61.300 0.001 0.000 1.100 132 I CB 1.652 39.652 38.000 0.001 0.000 1.238 132 I HN 0.346 nan 8.210 nan 0.000 0.445 133 E N 5.424 125.624 120.200 -0.000 0.000 2.238 133 E HA 0.110 4.460 4.350 0.000 0.000 0.264 133 E C 0.676 177.276 176.600 0.001 0.000 1.136 133 E CA -0.211 56.189 56.400 0.000 0.000 0.929 133 E CB 0.882 30.582 29.700 -0.001 0.000 1.010 133 E HN 0.530 nan 8.360 nan 0.000 0.440 134 I N 2.893 123.464 120.570 0.002 0.000 2.179 134 I HA -0.233 3.937 4.170 0.000 0.000 0.242 134 I C 1.351 177.471 176.117 0.005 0.000 1.088 134 I CA 1.341 62.642 61.300 0.003 0.000 1.357 134 I CB -0.752 37.250 38.000 0.004 0.000 1.051 134 I HN 0.447 nan 8.210 nan 0.000 0.409 135 D N 1.160 121.563 120.400 0.005 0.000 2.144 135 D HA -0.055 4.585 4.640 0.000 0.000 0.200 135 D C 2.311 178.614 176.300 0.005 0.000 0.978 135 D CA 1.384 55.388 54.000 0.006 0.000 0.833 135 D CB -0.124 40.680 40.800 0.006 0.000 0.961 135 D HN 0.282 nan 8.370 nan 0.000 0.470 136 A N 0.599 123.421 122.820 0.002 0.000 1.883 136 A HA -0.162 4.158 4.320 0.000 0.000 0.217 136 A C 2.088 179.671 177.584 -0.001 0.000 1.186 136 A CA 1.125 53.162 52.037 -0.000 0.000 0.624 136 A CB -0.838 18.161 19.000 -0.002 0.000 0.822 136 A HN 0.256 nan 8.150 nan 0.000 0.444 137 L N -0.400 120.823 121.223 -0.000 0.000 2.046 137 L HA -0.089 4.251 4.340 0.000 0.000 0.208 137 L C 2.628 179.500 176.870 0.003 0.000 1.077 137 L CA 2.491 57.330 54.840 -0.000 0.000 0.747 137 L CB -0.627 41.432 42.059 0.000 0.000 0.896 137 L HN 0.344 nan 8.230 nan 0.000 0.432 138 S N -1.183 114.521 115.700 0.007 0.000 2.406 138 S HA -0.080 4.390 4.470 0.000 0.000 0.228 138 S C 2.134 176.742 174.600 0.013 0.000 1.020 138 S CA 0.943 59.150 58.200 0.012 0.000 0.965 138 S CB -0.316 62.894 63.200 0.017 0.000 0.798 138 S HN 0.619 nan 8.310 nan 0.000 0.488 139 A N 1.461 124.286 122.820 0.009 0.000 1.902 139 A HA -0.057 4.263 4.320 0.000 0.000 0.217 139 A C 2.210 179.798 177.584 0.006 0.000 1.181 139 A CA 1.488 53.530 52.037 0.008 0.000 0.623 139 A CB -0.475 18.527 19.000 0.004 0.000 0.818 139 A HN 0.583 nan 8.150 nan 0.000 0.443 140 R N -0.946 119.555 120.500 0.002 0.000 2.246 140 R HA 0.277 4.617 4.340 0.000 0.000 0.199 140 R C 1.816 178.117 176.300 0.002 0.000 0.984 140 R CA 0.408 56.507 56.100 -0.001 0.000 1.015 140 R CB -0.161 30.134 30.300 -0.008 0.000 0.930 140 R HN 0.473 nan 8.270 nan 0.000 0.475 141 L N -1.168 120.058 121.223 0.005 0.000 2.127 141 L HA 0.144 4.484 4.340 0.000 0.000 0.203 141 L C 1.151 178.030 176.870 0.014 0.000 1.080 141 L CA 0.985 55.829 54.840 0.006 0.000 0.768 141 L CB -0.021 42.041 42.059 0.005 0.000 0.924 141 L HN 0.484 nan 8.230 nan 0.000 0.444 142 G N -0.057 108.755 108.800 0.021 0.000 2.141 142 G HA2 -0.223 3.737 3.960 0.000 0.000 0.195 142 G HA3 -0.223 3.737 3.960 0.000 0.000 0.195 142 G C -0.071 174.858 174.900 0.049 0.000 1.012 142 G CA -0.126 44.992 45.100 0.030 0.000 0.696 142 G HN 0.508 nan 8.290 nan 0.000 0.508 143 C N -2.898 116.433 119.300 0.051 0.000 3.306 143 C HA 0.862 5.322 4.460 0.000 0.000 0.335 143 C C -2.879 172.148 174.990 0.061 0.000 1.382 143 C CA -1.595 57.472 59.018 0.082 0.000 1.254 143 C CB 1.368 29.145 27.740 0.062 0.000 1.555 143 C HN 0.187 nan 8.230 nan 0.000 0.463 144 P HA 0.366 nan 4.420 nan 0.000 0.276 144 P C -0.711 176.600 177.300 0.018 0.000 1.235 144 P CA 0.003 63.134 63.100 0.052 0.000 0.772 144 P CB 0.761 32.508 31.700 0.077 0.000 0.871 145 V N 5.893 125.816 119.914 0.014 0.000 2.347 145 V HA 0.282 4.402 4.120 0.000 0.000 0.280 145 V C 0.188 176.284 176.094 0.003 0.000 1.021 145 V CA -0.289 62.014 62.300 0.004 0.000 0.847 145 V CB 0.709 32.535 31.823 0.005 0.000 0.990 145 V HN 0.348 nan 8.190 nan 0.000 0.444 146 I N 7.886 128.454 120.570 -0.003 0.000 2.355 146 I HA 0.436 4.606 4.170 0.000 0.000 0.288 146 I C -2.410 173.703 176.117 -0.008 0.000 0.999 146 I CA -2.223 59.074 61.300 -0.004 0.000 1.163 146 I CB 1.786 39.783 38.000 -0.006 0.000 1.316 146 I HN 0.399 nan 8.210 nan 0.000 0.454 147 P HA 0.148 nan 4.420 nan 0.000 0.266 147 P C -0.474 176.819 177.300 -0.013 0.000 1.215 147 P CA -0.094 63.002 63.100 -0.008 0.000 0.763 147 P CB 0.290 31.987 31.700 -0.005 0.000 0.806 148 L N 4.264 125.478 121.223 -0.016 0.000 2.395 148 L HA 0.134 4.474 4.340 0.000 0.000 0.268 148 L C 0.203 177.062 176.870 -0.018 0.000 1.223 148 L CA -0.555 54.272 54.840 -0.022 0.000 1.093 148 L CB -0.068 41.976 42.059 -0.025 0.000 1.349 148 L HN 0.122 nan 8.230 nan 0.000 0.427 149 V N 2.008 121.912 119.914 -0.017 0.000 2.555 149 V HA 0.005 4.125 4.120 0.000 0.000 0.286 149 V C 1.310 177.394 176.094 -0.018 0.000 1.044 149 V CA 0.349 62.640 62.300 -0.014 0.000 1.026 149 V CB 1.510 33.327 31.823 -0.011 0.000 0.981 149 V HN 0.763 nan 8.190 nan 0.000 0.480 150 S N 2.887 118.578 115.700 -0.015 0.000 2.345 150 S HA -0.093 4.377 4.470 0.000 0.000 0.220 150 S C 1.021 175.611 174.600 -0.017 0.000 1.031 150 S CA 1.012 59.202 58.200 -0.017 0.000 0.996 150 S CB -0.164 63.028 63.200 -0.013 0.000 0.882 150 S HN 0.923 nan 8.310 nan 0.000 0.445 151 T N 3.846 118.392 114.554 -0.013 0.000 2.708 151 T HA 0.056 4.406 4.350 0.000 0.000 0.271 151 T C 0.215 174.908 174.700 -0.013 0.000 0.985 151 T CA 0.025 62.118 62.100 -0.011 0.000 1.229 151 T CB -0.215 68.648 68.868 -0.008 0.000 0.934 151 T HN 0.227 nan 8.240 nan 0.000 0.522 152 R N 1.512 122.003 120.500 -0.014 0.000 3.423 152 R HA -0.166 4.174 4.340 0.000 0.000 0.271 152 R C 1.135 177.423 176.300 -0.020 0.000 1.093 152 R CA 0.687 56.778 56.100 -0.015 0.000 0.730 152 R CB -2.725 27.568 30.300 -0.012 0.000 1.190 152 R HN 1.443 nan 8.270 nan 0.000 0.437 153 G N 0.425 109.210 108.800 -0.026 0.000 2.416 153 G HA2 -0.412 3.548 3.960 0.000 0.000 0.301 153 G HA3 -0.412 3.548 3.960 0.000 0.000 0.301 153 G C 1.248 176.128 174.900 -0.034 0.000 0.985 153 G CA 1.048 46.127 45.100 -0.035 0.000 0.934 153 G HN 0.582 nan 8.290 nan 0.000 0.513 154 R N -0.547 119.938 120.500 -0.025 0.000 2.115 154 R HA -0.002 4.338 4.340 0.000 0.000 0.230 154 R C 2.965 179.251 176.300 -0.023 0.000 1.111 154 R CA 1.221 57.309 56.100 -0.020 0.000 0.976 154 R CB -0.296 29.996 30.300 -0.013 0.000 0.870 154 R HN 0.414 nan 8.270 nan 0.000 0.445 155 G N 0.896 109.680 108.800 -0.027 0.000 2.422 155 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 155 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 155 G C 1.417 176.290 174.900 -0.044 0.000 1.140 155 G CA 0.308 45.390 45.100 -0.030 0.000 0.775 155 G HN 0.144 nan 8.290 nan 0.000 0.545 156 I N 0.306 120.840 120.570 -0.060 0.000 2.286 156 I HA -0.079 4.091 4.170 0.000 0.000 0.245 156 I C 2.686 178.759 176.117 -0.073 0.000 1.104 156 I CA 0.835 62.080 61.300 -0.093 0.000 1.397 156 I CB -0.133 37.794 38.000 -0.123 0.000 1.072 156 I HN 0.113 nan 8.210 nan 0.000 0.417 157 E N 1.150 121.323 120.200 -0.046 0.000 2.051 157 E HA -0.212 4.138 4.350 0.000 0.000 0.192 157 E C 2.311 178.907 176.600 -0.008 0.000 0.991 157 E CA 1.500 57.887 56.400 -0.022 0.000 0.799 157 E CB -0.396 29.297 29.700 -0.013 0.000 0.748 157 E HN 0.458 nan 8.360 nan 0.000 0.449 158 A N 1.313 124.127 122.820 -0.010 0.000 1.948 158 A HA -0.203 4.117 4.320 0.000 0.000 0.220 158 A C 2.248 179.833 177.584 0.002 0.000 1.177 158 A CA 1.590 53.626 52.037 -0.001 0.000 0.636 158 A CB -0.609 18.388 19.000 -0.005 0.000 0.815 158 A HN 0.252 nan 8.150 nan 0.000 0.449 159 L N -0.308 120.906 121.223 -0.014 0.000 2.056 159 L HA -0.079 4.261 4.340 0.000 0.000 0.207 159 L C 2.156 179.035 176.870 0.015 0.000 1.078 159 L CA 2.196 57.027 54.840 -0.014 0.000 0.749 159 L CB -0.570 41.459 42.059 -0.049 0.000 0.901 159 L HN 0.337 nan 8.230 nan 0.000 0.433 160 K N -0.700 119.713 120.400 0.022 0.000 2.147 160 K HA -0.164 4.156 4.320 0.000 0.000 0.205 160 K C 2.123 178.776 176.600 0.088 0.000 1.049 160 K CA 1.384 57.725 56.287 0.090 0.000 0.936 160 K CB -0.263 32.296 32.500 0.098 0.000 0.722 160 K HN 0.387 nan 8.250 nan 0.000 0.446 161 L N 0.509 121.768 121.223 0.059 0.000 2.023 161 L HA -0.156 4.184 4.340 0.000 0.000 0.205 161 L C 2.423 179.334 176.870 0.067 0.000 1.073 161 L CA 1.180 56.057 54.840 0.061 0.000 0.745 161 L CB -0.459 41.626 42.059 0.043 0.000 0.900 161 L HN 0.166 nan 8.230 nan 0.000 0.435 162 A N 0.552 123.406 122.820 0.056 0.000 1.884 162 A HA -0.292 4.028 4.320 0.000 0.000 0.219 162 A C 2.091 179.728 177.584 0.089 0.000 1.197 162 A CA 2.230 54.307 52.037 0.068 0.000 0.637 162 A CB -0.941 18.083 19.000 0.041 0.000 0.827 162 A HN 0.496 nan 8.150 nan 0.000 0.450 163 I N -0.234 120.371 120.570 0.059 0.000 2.118 163 I HA -0.296 3.874 4.170 0.000 0.000 0.241 163 I C 1.950 178.089 176.117 0.037 0.000 1.070 163 I CA 1.847 63.168 61.300 0.034 0.000 1.327 163 I CB -0.529 37.500 38.000 0.048 0.000 1.034 163 I HN 0.266 nan 8.210 nan 0.000 0.405 164 D N 0.130 120.580 120.400 0.083 0.000 2.218 164 D HA -0.153 4.487 4.640 0.000 0.000 0.204 164 D C 2.119 178.502 176.300 0.139 0.000 0.976 164 D CA 1.022 55.112 54.000 0.150 0.000 0.853 164 D CB -0.200 40.703 40.800 0.170 0.000 0.939 164 D HN 0.235 nan 8.370 nan 0.000 0.481 165 R N -0.544 120.024 120.500 0.113 0.000 2.334 165 R HA -0.004 4.336 4.340 0.000 0.000 0.216 165 R C -0.146 176.211 176.300 0.094 0.000 0.905 165 R CA -0.363 55.791 56.100 0.090 0.000 1.064 165 R CB 0.131 30.474 30.300 0.072 0.000 1.046 165 R HN 0.064 nan 8.270 nan 0.000 0.508 166 Y N 1.162 121.458 120.300 -0.007 0.000 2.442 166 Y HA 0.003 4.553 4.550 0.000 0.000 0.330 166 Y C 0.736 176.629 175.900 -0.012 0.000 1.129 166 Y CA 0.366 58.455 58.100 -0.018 0.000 1.365 166 Y CB 1.057 39.493 38.460 -0.040 0.000 1.233 166 Y HN -0.205 nan 8.280 nan 0.000 0.529 167 K N 4.165 124.040 120.400 -0.875 0.000 2.409 167 K HA 0.723 5.043 4.320 0.000 0.000 0.237 167 K C -0.864 175.114 176.600 -1.035 0.000 1.083 167 K CA 0.668 56.549 56.287 -0.676 0.000 0.914 167 K CB 0.226 32.522 32.500 -0.339 0.000 1.300 167 K HN 0.702 nan 8.250 nan 0.000 0.454 168 A N -0.211 122.097 122.820 -0.853 0.000 2.593 168 A HA 0.511 4.831 4.320 0.000 0.000 0.290 168 A C -1.497 176.025 177.584 -0.104 0.000 1.126 168 A CA -0.814 50.980 52.037 -0.404 0.000 0.695 168 A CB 0.678 19.577 19.000 -0.168 0.000 1.290 168 A HN 0.448 nan 8.150 nan 0.000 0.414 169 N N 1.162 119.930 118.700 0.113 0.000 2.518 169 N HA 0.217 4.957 4.740 0.000 0.000 0.266 169 N C -0.714 174.821 175.510 0.042 0.000 1.196 169 N CA -0.337 52.785 53.050 0.119 0.000 0.947 169 N CB 0.574 39.124 38.487 0.105 0.000 1.098 169 N HN 0.510 nan 8.380 nan 0.000 0.450 170 E N 1.558 121.782 120.200 0.040 0.000 2.324 170 E HA -0.061 4.289 4.350 0.000 0.000 0.271 170 E C -0.281 176.332 176.600 0.021 0.000 1.028 170 E CA 0.034 56.446 56.400 0.020 0.000 0.890 170 E CB 0.417 30.129 29.700 0.021 0.000 1.004 170 E HN 0.451 nan 8.360 nan 0.000 0.431 171 N N 3.563 122.272 118.700 0.015 0.000 2.549 171 N HA 0.029 4.769 4.740 0.000 0.000 0.267 171 N C -0.866 174.657 175.510 0.023 0.000 1.182 171 N CA -0.014 53.047 53.050 0.019 0.000 1.019 171 N CB 0.006 38.501 38.487 0.014 0.000 1.380 171 N HN 0.205 nan 8.380 nan 0.000 0.505 172 V N 0.506 120.436 119.914 0.027 0.000 2.604 172 V HA 0.436 4.556 4.120 0.000 0.000 0.305 172 V C 0.155 176.273 176.094 0.039 0.000 1.043 172 V CA -1.167 61.150 62.300 0.029 0.000 0.888 172 V CB 1.769 33.605 31.823 0.022 0.000 0.995 172 V HN 0.424 nan 8.190 nan 0.000 0.429 173 E N 3.356 123.584 120.200 0.047 0.000 2.238 173 E HA 0.188 4.538 4.350 0.000 0.000 0.264 173 E C 0.091 176.721 176.600 0.049 0.000 1.136 173 E CA -0.106 56.332 56.400 0.064 0.000 0.929 173 E CB 0.818 30.571 29.700 0.088 0.000 1.010 173 E HN 0.834 nan 8.360 nan 0.000 0.440 174 L N 3.957 125.207 121.223 0.045 0.000 2.062 174 L HA 0.082 4.422 4.340 0.000 0.000 0.202 174 L C 0.485 177.347 176.870 -0.013 0.000 1.079 174 L CA 0.391 55.241 54.840 0.018 0.000 0.755 174 L CB 0.008 42.080 42.059 0.023 0.000 0.913 174 L HN 0.326 nan 8.230 nan 0.000 0.445 175 V N -0.941 118.945 119.914 -0.046 0.000 2.435 175 V HA 0.159 4.279 4.120 0.000 0.000 0.290 175 V C -0.806 175.125 176.094 -0.272 0.000 1.030 175 V CA -0.571 61.591 62.300 -0.231 0.000 0.881 175 V CB 1.245 32.798 31.823 -0.449 0.000 0.983 175 V HN 0.206 nan 8.190 nan 0.000 0.445 176 H N 4.329 123.204 119.070 -0.324 0.000 2.638 176 H HA 0.433 4.989 4.556 -0.000 0.000 0.242 176 H C -0.800 174.431 175.328 -0.162 0.000 1.610 176 H CA -0.365 55.583 56.048 -0.167 0.000 1.275 176 H CB -0.292 29.422 29.762 -0.080 0.000 1.583 176 H HN 0.574 nan 8.280 nan 0.000 0.556 177 Y N 1.782 122.010 120.300 -0.120 0.000 2.425 177 Y HA 0.274 4.824 4.550 -0.000 0.000 0.331 177 Y C 1.040 176.840 175.900 -0.167 0.000 1.157 177 Y CA -0.383 57.664 58.100 -0.088 0.000 1.372 177 Y CB 0.689 39.113 38.460 -0.059 0.000 1.253 177 Y HN 0.612 nan 8.280 nan 0.000 0.536 178 A N 2.870 125.723 122.820 0.055 0.000 2.567 178 A HA -0.063 4.257 4.320 0.000 0.000 0.240 178 A C 1.495 179.060 177.584 -0.033 0.000 1.053 178 A CA -0.425 51.594 52.037 -0.030 0.000 0.755 178 A CB 0.272 19.218 19.000 -0.091 0.000 0.978 178 A HN 0.924 nan 8.150 nan 0.000 0.507 179 Q N 2.932 122.700 119.800 -0.053 0.000 2.096 179 Q HA -0.151 4.189 4.340 0.000 0.000 0.208 179 Q C -0.920 175.057 176.000 -0.039 0.000 0.993 179 Q CA 3.035 58.810 55.803 -0.045 0.000 0.862 179 Q CB -1.223 27.493 28.738 -0.037 0.000 0.915 179 Q HN 0.663 nan 8.270 nan 0.000 0.416 180 P HA -0.148 nan 4.420 nan 0.000 0.218 180 P C 0.984 178.257 177.300 -0.046 0.000 1.148 180 P CA 1.171 64.246 63.100 -0.042 0.000 0.822 180 P CB -0.138 31.535 31.700 -0.045 0.000 0.784 181 L N -1.547 119.648 121.223 -0.046 0.000 1.989 181 L HA -0.189 4.151 4.340 0.000 0.000 0.211 181 L C 2.497 179.307 176.870 -0.100 0.000 1.071 181 L CA 1.490 56.293 54.840 -0.063 0.000 0.749 181 L CB -1.169 40.869 42.059 -0.035 0.000 0.890 181 L HN -0.036 nan 8.230 nan 0.000 0.431 182 L N -0.244 120.929 121.223 -0.085 0.000 2.012 182 L HA -0.248 4.092 4.340 0.000 0.000 0.210 182 L C 2.503 179.331 176.870 -0.070 0.000 1.073 182 L CA 1.221 56.007 54.840 -0.090 0.000 0.748 182 L CB -0.782 41.250 42.059 -0.044 0.000 0.891 182 L HN 0.377 nan 8.230 nan 0.000 0.431 183 N N -0.175 118.493 118.700 -0.053 0.000 2.069 183 N HA -0.185 4.555 4.740 0.000 0.000 0.191 183 N C 1.779 177.259 175.510 -0.050 0.000 1.031 183 N CA 1.295 54.319 53.050 -0.044 0.000 0.852 183 N CB -0.288 38.178 38.487 -0.036 0.000 1.018 183 N HN 0.358 nan 8.380 nan 0.000 0.423 184 E N 0.825 120.993 120.200 -0.054 0.000 2.107 184 E HA 0.005 4.355 4.350 0.000 0.000 0.191 184 E C 1.873 178.434 176.600 -0.064 0.000 0.982 184 E CA 0.628 56.997 56.400 -0.052 0.000 0.809 184 E CB -0.211 29.462 29.700 -0.046 0.000 0.756 184 E HN 0.337 nan 8.360 nan 0.000 0.459 185 A N 1.489 124.257 122.820 -0.087 0.000 1.969 185 A HA -0.185 4.135 4.320 0.000 0.000 0.218 185 A C 1.953 179.493 177.584 -0.074 0.000 1.169 185 A CA 1.738 53.713 52.037 -0.104 0.000 0.635 185 A CB -0.299 18.600 19.000 -0.168 0.000 0.810 185 A HN 0.118 nan 8.150 nan 0.000 0.445 186 D N -0.990 119.373 120.400 -0.063 0.000 2.194 186 D HA -0.070 4.570 4.640 0.000 0.000 0.204 186 D C 2.135 178.408 176.300 -0.045 0.000 0.964 186 D CA 1.380 55.354 54.000 -0.044 0.000 0.846 186 D CB -0.042 40.736 40.800 -0.037 0.000 0.962 186 D HN 0.287 nan 8.370 nan 0.000 0.490 187 S N -0.863 114.806 115.700 -0.052 0.000 2.355 187 S HA -0.034 4.436 4.470 0.000 0.000 0.222 187 S C 2.138 176.693 174.600 -0.074 0.000 1.031 187 S CA 0.666 58.827 58.200 -0.064 0.000 0.993 187 S CB -0.364 62.798 63.200 -0.063 0.000 0.859 187 S HN 0.304 nan 8.310 nan 0.000 0.453 188 L N 1.073 122.263 121.223 -0.056 0.000 2.079 188 L HA -0.125 4.215 4.340 0.000 0.000 0.210 188 L C 2.842 179.697 176.870 -0.024 0.000 1.081 188 L CA 1.264 56.083 54.840 -0.035 0.000 0.752 188 L CB -0.623 41.424 42.059 -0.021 0.000 0.896 188 L HN 0.416 nan 8.230 nan 0.000 0.433 189 A N -0.057 122.747 122.820 -0.026 0.000 1.933 189 A HA -0.240 4.080 4.320 0.000 0.000 0.218 189 A C 2.254 179.832 177.584 -0.010 0.000 1.175 189 A CA 1.693 53.725 52.037 -0.009 0.000 0.628 189 A CB -0.368 18.628 19.000 -0.007 0.000 0.814 189 A HN 0.318 nan 8.150 nan 0.000 0.444 190 K N -0.451 119.932 120.400 -0.028 0.000 2.218 190 K HA -0.115 4.205 4.320 0.000 0.000 0.205 190 K C 1.359 177.942 176.600 -0.028 0.000 1.046 190 K CA 1.575 57.843 56.287 -0.031 0.000 0.933 190 K CB -0.262 32.208 32.500 -0.049 0.000 0.728 190 K HN 0.583 nan 8.250 nan 0.000 0.454 191 V N -1.941 117.955 119.914 -0.030 0.000 3.376 191 V HA 0.263 4.383 4.120 0.000 0.000 0.313 191 V C 0.275 176.386 176.094 0.028 0.000 1.393 191 V CA -0.386 61.908 62.300 -0.011 0.000 1.125 191 V CB -0.442 31.356 31.823 -0.041 0.000 1.037 191 V HN 0.039 nan 8.190 nan 0.000 0.440 192 M N 1.405 121.021 119.600 0.027 0.000 2.291 192 M HA 0.501 4.981 4.480 0.000 0.000 0.324 192 M C -2.279 174.044 176.300 0.037 0.000 1.148 192 M CA -1.681 53.644 55.300 0.042 0.000 1.104 192 M CB 0.362 32.992 32.600 0.050 0.000 1.483 192 M HN -0.074 nan 8.290 nan 0.000 0.467 193 P HA -0.049 nan 4.420 nan 0.000 0.258 193 P C 0.206 177.526 177.300 0.032 0.000 1.172 193 P CA 0.314 63.436 63.100 0.037 0.000 0.762 193 P CB 0.346 32.073 31.700 0.045 0.000 0.764 194 S N 2.122 117.836 115.700 0.023 0.000 2.447 194 S HA -0.199 4.271 4.470 0.000 0.000 0.233 194 S C 1.397 176.008 174.600 0.017 0.000 1.006 194 S CA 1.204 59.414 58.200 0.018 0.000 0.957 194 S CB -0.930 62.278 63.200 0.013 0.000 0.773 194 S HN 0.554 nan 8.310 nan 0.000 0.507 195 D N 1.516 121.928 120.400 0.019 0.000 2.221 195 D HA -0.090 4.550 4.640 0.000 0.000 0.204 195 D C 0.568 176.876 176.300 0.014 0.000 0.982 195 D CA 0.562 54.572 54.000 0.016 0.000 0.857 195 D CB -0.670 40.141 40.800 0.019 0.000 0.934 195 D HN 0.509 nan 8.370 nan 0.000 0.475 196 I N 1.627 122.210 120.570 0.022 0.000 2.517 196 I HA 0.137 4.307 4.170 0.000 0.000 0.285 196 I C -1.864 174.260 176.117 0.012 0.000 1.106 196 I CA -2.046 59.266 61.300 0.019 0.000 1.402 196 I CB 0.527 38.551 38.000 0.041 0.000 1.399 196 I HN -0.112 nan 8.210 nan 0.000 0.535 197 P HA -0.085 nan 4.420 nan 0.000 0.267 197 P C 0.567 177.872 177.300 0.009 0.000 1.201 197 P CA -0.257 62.842 63.100 -0.002 0.000 0.775 197 P CB 0.625 32.314 31.700 -0.017 0.000 0.854 198 L N 3.434 124.662 121.223 0.009 0.000 1.971 198 L HA -0.217 4.123 4.340 0.000 0.000 0.215 198 L C 2.239 179.124 176.870 0.026 0.000 1.072 198 L CA 2.083 56.931 54.840 0.015 0.000 0.758 198 L CB -0.983 41.082 42.059 0.010 0.000 0.889 198 L HN 0.313 nan 8.230 nan 0.000 0.433 199 K N -1.064 119.348 120.400 0.021 0.000 2.009 199 K HA -0.253 4.067 4.320 0.000 0.000 0.210 199 K C 2.134 178.771 176.600 0.062 0.000 1.049 199 K CA 2.179 58.486 56.287 0.033 0.000 0.929 199 K CB -0.191 32.316 32.500 0.013 0.000 0.714 199 K HN 0.543 nan 8.250 nan 0.000 0.440 200 Q N -0.270 119.548 119.800 0.030 0.000 2.135 200 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 200 Q C 2.235 178.329 176.000 0.158 0.000 0.981 200 Q CA 1.479 57.312 55.803 0.050 0.000 0.856 200 Q CB -0.108 28.608 28.738 -0.037 0.000 0.902 200 Q HN 0.243 nan 8.270 nan 0.000 0.425 201 R N 0.344 120.901 120.500 0.095 0.000 2.096 201 R HA -0.075 4.265 4.340 0.000 0.000 0.235 201 R C 2.231 178.581 176.300 0.082 0.000 1.127 201 R CA 0.996 57.149 56.100 0.088 0.000 0.968 201 R CB 0.179 30.509 30.300 0.050 0.000 0.861 201 R HN 0.113 nan 8.270 nan 0.000 0.440 202 R N -0.857 119.689 120.500 0.077 0.000 2.075 202 R HA -0.182 4.158 4.340 0.000 0.000 0.232 202 R C 1.918 178.247 176.300 0.049 0.000 1.126 202 R CA 1.394 57.518 56.100 0.040 0.000 0.963 202 R CB -0.707 29.614 30.300 0.035 0.000 0.858 202 R HN 0.399 nan 8.270 nan 0.000 0.435 203 W N 1.941 123.203 121.300 -0.064 0.000 2.338 203 W HA -0.158 4.502 4.660 -0.000 0.000 0.304 203 W C 1.764 178.246 176.519 -0.062 0.000 1.212 203 W CA 1.268 58.572 57.345 -0.069 0.000 1.264 203 W CB -0.351 29.080 29.460 -0.049 0.000 1.142 203 W HN -0.048 nan 8.180 nan 0.000 0.512 204 L N 0.559 121.834 121.223 0.086 0.000 2.046 204 L HA -0.120 4.220 4.340 0.000 0.000 0.208 204 L C 2.784 179.539 176.870 -0.192 0.000 1.077 204 L CA 1.602 56.383 54.840 -0.100 0.000 0.747 204 L CB -1.513 40.610 42.059 0.107 0.000 0.896 204 L HN 0.224 nan 8.230 nan 0.000 0.432 205 G N -0.025 108.701 108.800 -0.123 0.000 2.440 205 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 205 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 205 G C 1.633 176.412 174.900 -0.203 0.000 1.154 205 G CA 0.668 45.691 45.100 -0.129 0.000 0.767 205 G HN 0.240 nan 8.290 nan 0.000 0.552 206 L N -0.083 120.961 121.223 -0.299 0.000 2.083 206 L HA -0.125 4.215 4.340 0.000 0.000 0.209 206 L C 3.246 179.907 176.870 -0.349 0.000 1.083 206 L CA 0.988 55.607 54.840 -0.367 0.000 0.752 206 L CB -0.301 41.447 42.059 -0.519 0.000 0.899 206 L HN 0.197 nan 8.230 nan 0.000 0.433 207 Q N -0.543 118.966 119.800 -0.485 0.000 2.050 207 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 207 Q C 2.260 178.128 176.000 -0.219 0.000 0.980 207 Q CA 1.646 57.186 55.803 -0.439 0.000 0.840 207 Q CB -0.261 28.067 28.738 -0.683 0.000 0.898 207 Q HN 0.569 nan 8.270 nan 0.000 0.424 208 M N 0.205 119.700 119.600 -0.176 0.000 2.065 208 M HA -0.189 4.291 4.480 0.000 0.000 0.259 208 M C 2.355 178.610 176.300 -0.075 0.000 1.069 208 M CA 1.446 56.691 55.300 -0.092 0.000 1.110 208 M CB -0.526 32.034 32.600 -0.065 0.000 1.328 208 M HN 0.128 nan 8.290 nan 0.000 0.405 209 L N -0.265 120.903 121.223 -0.091 0.000 2.042 209 L HA -0.221 4.119 4.340 0.000 0.000 0.210 209 L C 2.465 179.308 176.870 -0.046 0.000 1.076 209 L CA 1.365 56.166 54.840 -0.065 0.000 0.749 209 L CB -0.706 41.305 42.059 -0.080 0.000 0.893 209 L HN 0.404 nan 8.230 nan 0.000 0.432 210 E N -0.083 120.079 120.200 -0.064 0.000 2.418 210 E HA -0.111 4.239 4.350 0.000 0.000 0.197 210 E C 1.139 177.733 176.600 -0.010 0.000 1.026 210 E CA 0.629 57.014 56.400 -0.025 0.000 0.862 210 E CB 0.154 29.837 29.700 -0.028 0.000 0.799 210 E HN 0.548 nan 8.360 nan 0.000 0.518 211 G N 1.908 110.694 108.800 -0.022 0.000 2.145 211 G HA2 -0.199 3.761 3.960 0.000 0.000 0.145 211 G HA3 -0.199 3.761 3.960 0.000 0.000 0.145 211 G C -0.442 174.464 174.900 0.011 0.000 1.017 211 G CA -0.001 45.097 45.100 -0.004 0.000 0.682 211 G HN 0.313 nan 8.290 nan 0.000 0.504 212 D N -0.041 120.357 120.400 -0.003 0.000 2.339 212 D HA 0.505 5.145 4.640 0.000 0.000 0.256 212 D C 1.631 177.959 176.300 0.046 0.000 1.214 212 D CA -0.298 53.726 54.000 0.040 0.000 0.877 212 D CB 0.494 41.291 40.800 -0.006 0.000 1.111 212 D HN 0.093 nan 8.370 nan 0.000 0.478 213 I N 3.135 123.751 120.570 0.076 0.000 2.852 213 I HA -0.090 4.080 4.170 0.000 0.000 0.264 213 I C 1.181 177.249 176.117 -0.081 0.000 1.179 213 I CA 0.496 61.774 61.300 -0.037 0.000 1.480 213 I CB -0.232 37.694 38.000 -0.124 0.000 1.111 213 I HN 0.525 nan 8.210 nan 0.000 0.441 214 Y N 0.584 120.916 120.300 0.053 0.000 2.337 214 Y HA -0.155 4.395 4.550 -0.000 0.000 0.293 214 Y C 2.813 178.804 175.900 0.151 0.000 1.123 214 Y CA 1.263 59.417 58.100 0.091 0.000 1.201 214 Y CB -0.570 37.955 38.460 0.109 0.000 1.011 214 Y HN 0.211 nan 8.280 nan 0.000 0.545 215 S N 0.180 116.041 115.700 0.268 0.000 2.481 215 S HA -0.118 4.352 4.470 0.000 0.000 0.231 215 S C 1.799 176.511 174.600 0.186 0.000 0.996 215 S CA 0.359 58.716 58.200 0.262 0.000 0.942 215 S CB -0.320 62.939 63.200 0.097 0.000 0.768 215 S HN 0.404 nan 8.310 nan 0.000 0.520 216 R N 1.102 121.655 120.500 0.087 0.000 2.152 216 R HA 0.035 4.375 4.340 0.000 0.000 0.232 216 R C 2.590 178.904 176.300 0.023 0.000 1.117 216 R CA 1.178 57.298 56.100 0.032 0.000 0.981 216 R CB -0.707 29.581 30.300 -0.020 0.000 0.870 216 R HN 0.610 nan 8.270 nan 0.000 0.451 217 A N 0.428 123.253 122.820 0.009 0.000 1.898 217 A HA -0.156 4.164 4.320 0.000 0.000 0.216 217 A C 1.688 179.200 177.584 -0.120 0.000 1.181 217 A CA 1.066 53.046 52.037 -0.095 0.000 0.620 217 A CB -0.575 18.314 19.000 -0.185 0.000 0.819 217 A HN 0.311 nan 8.150 nan 0.000 0.442 218 Y N -0.217 120.107 120.300 0.040 0.000 2.373 218 Y HA 0.049 4.599 4.550 0.000 0.000 0.293 218 Y C 2.777 178.697 175.900 0.033 0.000 1.129 218 Y CA 0.564 58.686 58.100 0.036 0.000 1.226 218 Y CB -0.269 38.226 38.460 0.058 0.000 1.000 218 Y HN 0.336 nan 8.280 nan 0.000 0.549 219 A N 0.191 123.110 122.820 0.166 0.000 1.933 219 A HA 0.201 4.521 4.320 0.000 0.000 0.218 219 A C 2.079 179.707 177.584 0.073 0.000 1.175 219 A CA 1.613 53.713 52.037 0.105 0.000 0.628 219 A CB -1.240 17.801 19.000 0.069 0.000 0.814 219 A HN 0.572 nan 8.150 nan 0.000 0.444 220 G N -1.070 107.759 108.800 0.049 0.000 2.509 220 G HA2 -0.332 3.628 3.960 0.000 0.000 0.256 220 G HA3 -0.332 3.628 3.960 0.000 0.000 0.256 220 G C 0.590 175.509 174.900 0.031 0.000 1.152 220 G CA 0.455 45.575 45.100 0.032 0.000 0.951 220 G HN 0.402 nan 8.290 nan 0.000 0.559 221 E N 0.942 121.169 120.200 0.046 0.000 2.204 221 E HA 0.114 4.464 4.350 0.000 0.000 0.194 221 E C 2.924 179.587 176.600 0.105 0.000 0.989 221 E CA 1.180 57.614 56.400 0.057 0.000 0.824 221 E CB -0.260 29.490 29.700 0.083 0.000 0.756 221 E HN 0.801 nan 8.360 nan 0.000 0.477 222 A N 1.176 124.072 122.820 0.127 0.000 1.997 222 A HA -0.307 4.013 4.320 0.000 0.000 0.221 222 A C 2.233 179.879 177.584 0.103 0.000 1.172 222 A CA 1.856 53.989 52.037 0.159 0.000 0.645 222 A CB -0.836 18.213 19.000 0.082 0.000 0.813 222 A HN 0.265 nan 8.150 nan 0.000 0.454 223 S N -0.752 114.972 115.700 0.040 0.000 2.400 223 S HA -0.329 4.141 4.470 0.000 0.000 0.234 223 S C 2.075 176.652 174.600 -0.039 0.000 1.049 223 S CA 2.123 60.322 58.200 -0.002 0.000 1.039 223 S CB -0.387 62.803 63.200 -0.017 0.000 0.856 223 S HN 0.748 nan 8.310 nan 0.000 0.465 224 Q N -0.540 119.202 119.800 -0.096 0.000 2.046 224 Q HA -0.046 4.294 4.340 0.000 0.000 0.200 224 Q C 1.479 177.339 176.000 -0.233 0.000 0.975 224 Q CA 1.355 57.026 55.803 -0.219 0.000 0.836 224 Q CB -0.251 28.259 28.738 -0.381 0.000 0.896 224 Q HN 0.738 nan 8.270 nan 0.000 0.428 225 H N -0.123 118.938 119.070 -0.016 0.000 2.566 225 H HA 0.018 4.574 4.556 0.000 0.000 0.280 225 H C 1.431 176.748 175.328 -0.020 0.000 1.042 225 H CA 0.172 56.211 56.048 -0.016 0.000 1.168 225 H CB 0.330 30.083 29.762 -0.015 0.000 1.340 225 H HN 0.143 nan 8.280 nan 0.000 0.597 226 L N 0.794 122.047 121.223 0.049 0.000 2.179 226 L HA -0.068 4.272 4.340 0.000 0.000 0.208 226 L C 1.755 178.631 176.870 0.011 0.000 1.096 226 L CA 1.325 56.178 54.840 0.023 0.000 0.779 226 L CB -0.061 41.998 42.059 -0.000 0.000 0.922 226 L HN 0.057 nan 8.230 nan 0.000 0.443 227 D N -0.542 119.860 120.400 0.003 0.000 2.123 227 D HA -0.084 4.556 4.640 0.000 0.000 0.200 227 D C 2.161 178.467 176.300 0.010 0.000 0.976 227 D CA 1.270 55.270 54.000 -0.000 0.000 0.831 227 D CB 0.142 40.936 40.800 -0.011 0.000 0.974 227 D HN 0.397 nan 8.370 nan 0.000 0.469 228 A N 1.461 124.296 122.820 0.025 0.000 1.873 228 A HA -0.192 4.128 4.320 0.000 0.000 0.218 228 A C 2.349 179.948 177.584 0.025 0.000 1.193 228 A CA 2.751 54.809 52.037 0.035 0.000 0.629 228 A CB -0.851 18.192 19.000 0.073 0.000 0.826 228 A HN 0.262 nan 8.150 nan 0.000 0.447 229 A N -0.635 122.202 122.820 0.029 0.000 1.858 229 A HA -0.033 4.287 4.320 0.000 0.000 0.216 229 A C 2.245 179.830 177.584 0.001 0.000 1.190 229 A CA 1.568 53.611 52.037 0.010 0.000 0.617 229 A CB -0.677 18.327 19.000 0.008 0.000 0.827 229 A HN 0.471 nan 8.150 nan 0.000 0.443 230 L N -0.762 120.462 121.223 0.002 0.000 2.017 230 L HA -0.203 4.137 4.340 0.000 0.000 0.208 230 L C 3.153 180.026 176.870 0.004 0.000 1.073 230 L CA 1.065 55.906 54.840 0.001 0.000 0.745 230 L CB -0.600 41.459 42.059 -0.000 0.000 0.894 230 L HN 0.456 nan 8.230 nan 0.000 0.432 231 A N 0.234 123.057 122.820 0.004 0.000 1.884 231 A HA -0.291 4.029 4.320 0.000 0.000 0.219 231 A C 2.369 179.956 177.584 0.004 0.000 1.197 231 A CA 2.145 54.184 52.037 0.004 0.000 0.637 231 A CB -0.649 18.354 19.000 0.004 0.000 0.827 231 A HN 0.361 nan 8.150 nan 0.000 0.450 232 R N -0.934 119.567 120.500 0.003 0.000 2.081 232 R HA -0.042 4.298 4.340 0.000 0.000 0.235 232 R C 2.176 178.475 176.300 -0.002 0.000 1.131 232 R CA 1.433 57.533 56.100 -0.000 0.000 0.960 232 R CB -0.560 29.739 30.300 -0.003 0.000 0.856 232 R HN 0.528 nan 8.270 nan 0.000 0.436 233 L N 0.552 121.774 121.223 -0.002 0.000 2.042 233 L HA -0.190 4.150 4.340 0.000 0.000 0.210 233 L C 2.583 179.458 176.870 0.008 0.000 1.076 233 L CA 1.306 56.145 54.840 -0.002 0.000 0.749 233 L CB -0.352 41.707 42.059 -0.000 0.000 0.893 233 L HN 0.130 nan 8.230 nan 0.000 0.432 234 R N 0.037 120.545 120.500 0.013 0.000 2.159 234 R HA -0.145 4.195 4.340 0.000 0.000 0.237 234 R C 1.790 178.100 176.300 0.017 0.000 1.131 234 R CA 1.222 57.334 56.100 0.020 0.000 0.982 234 R CB -0.682 29.627 30.300 0.015 0.000 0.868 234 R HN 0.543 nan 8.270 nan 0.000 0.453 235 N N 0.790 119.496 118.700 0.009 0.000 2.251 235 N HA -0.088 4.652 4.740 0.000 0.000 0.181 235 N C 1.515 177.028 175.510 0.004 0.000 1.019 235 N CA 0.951 54.005 53.050 0.007 0.000 0.862 235 N CB -0.090 38.399 38.487 0.003 0.000 0.992 235 N HN 0.405 nan 8.380 nan 0.000 0.429 236 E N 0.422 120.621 120.200 -0.002 0.000 2.208 236 E HA 0.003 4.353 4.350 0.000 0.000 0.193 236 E C 0.765 177.357 176.600 -0.014 0.000 0.988 236 E CA 0.638 57.031 56.400 -0.011 0.000 0.828 236 E CB 0.092 29.780 29.700 -0.021 0.000 0.763 236 E HN 0.442 nan 8.360 nan 0.000 0.478 237 M N -0.894 118.706 119.600 -0.001 0.000 2.520 237 M HA 0.456 4.936 4.480 0.000 0.000 0.280 237 M C -1.854 174.491 176.300 0.076 0.000 1.232 237 M CA -1.026 54.284 55.300 0.017 0.000 0.892 237 M CB 2.349 34.908 32.600 -0.067 0.000 1.728 237 M HN -0.402 nan 8.290 nan 0.000 0.475 238 D N 1.709 122.187 120.400 0.130 0.000 2.225 238 D HA 0.285 4.925 4.640 0.000 0.000 0.248 238 D C -0.773 175.612 176.300 0.140 0.000 1.096 238 D CA 1.057 55.122 54.000 0.108 0.000 0.863 238 D CB 0.818 41.665 40.800 0.078 0.000 1.156 238 D HN 0.738 nan 8.370 nan 0.000 0.450 239 D N 3.082 123.532 120.400 0.083 0.000 3.205 239 D HA -0.132 4.508 4.640 0.000 0.000 0.227 239 D C -1.664 174.720 176.300 0.140 0.000 1.171 239 D CA -0.141 53.896 54.000 0.062 0.000 0.929 239 D CB 0.267 41.065 40.800 -0.004 0.000 0.900 239 D HN 0.281 nan 8.370 nan 0.000 0.404 240 P HA -0.073 nan 4.420 nan 0.000 0.222 240 P C 1.276 178.648 177.300 0.121 0.000 1.153 240 P CA 1.324 64.521 63.100 0.163 0.000 0.798 240 P CB 0.070 31.816 31.700 0.076 0.000 0.796 241 A N -0.205 122.655 122.820 0.066 0.000 2.019 241 A HA -0.137 4.183 4.320 0.000 0.000 0.219 241 A C 2.146 179.761 177.584 0.051 0.000 1.164 241 A CA 1.246 53.309 52.037 0.045 0.000 0.644 241 A CB -1.430 17.584 19.000 0.023 0.000 0.805 241 A HN 0.180 nan 8.150 nan 0.000 0.449 242 L N -1.330 119.910 121.223 0.029 0.000 2.127 242 L HA -0.005 4.335 4.340 0.000 0.000 0.203 242 L C 2.198 179.064 176.870 -0.006 0.000 1.080 242 L CA 1.712 56.540 54.840 -0.020 0.000 0.768 242 L CB -0.742 41.258 42.059 -0.099 0.000 0.924 242 L HN 0.482 nan 8.230 nan 0.000 0.444 243 H N -0.386 118.719 119.070 0.059 0.000 2.457 243 H HA -0.087 4.469 4.556 0.000 0.000 0.297 243 H C 2.269 177.674 175.328 0.128 0.000 1.092 243 H CA 2.066 58.162 56.048 0.079 0.000 1.309 243 H CB 0.064 29.869 29.762 0.072 0.000 1.382 243 H HN 0.399 nan 8.280 nan 0.000 0.535 244 I N 0.131 120.854 120.570 0.255 0.000 2.286 244 I HA -0.172 3.998 4.170 0.000 0.000 0.245 244 I C 2.814 179.077 176.117 0.243 0.000 1.104 244 I CA 0.809 62.291 61.300 0.302 0.000 1.397 244 I CB -0.238 37.873 38.000 0.184 0.000 1.072 244 I HN 0.120 nan 8.210 nan 0.000 0.417 245 A N 0.727 123.646 122.820 0.164 0.000 1.877 245 A HA -0.254 4.066 4.320 0.000 0.000 0.216 245 A C 1.898 179.578 177.584 0.159 0.000 1.186 245 A CA 2.331 54.462 52.037 0.157 0.000 0.620 245 A CB -0.759 18.305 19.000 0.107 0.000 0.822 245 A HN 0.336 nan 8.150 nan 0.000 0.443 246 D N -0.166 120.300 120.400 0.111 0.000 2.117 246 D HA 0.018 4.658 4.640 0.000 0.000 0.197 246 D C 2.192 178.581 176.300 0.149 0.000 0.987 246 D CA 1.467 55.533 54.000 0.111 0.000 0.829 246 D CB -0.251 40.568 40.800 0.032 0.000 0.961 246 D HN 0.426 nan 8.370 nan 0.000 0.460 247 A N 0.464 123.352 122.820 0.114 0.000 1.940 247 A HA -0.202 4.118 4.320 0.000 0.000 0.219 247 A C 2.099 179.659 177.584 -0.041 0.000 1.176 247 A CA 1.375 53.420 52.037 0.014 0.000 0.631 247 A CB -0.368 18.574 19.000 -0.095 0.000 0.814 247 A HN 0.112 nan 8.150 nan 0.000 0.446 248 R N -2.527 117.990 120.500 0.028 0.000 2.093 248 R HA -0.050 4.290 4.340 0.000 0.000 0.224 248 R C 2.144 178.499 176.300 0.092 0.000 1.101 248 R CA 1.369 57.489 56.100 0.032 0.000 0.979 248 R CB -0.442 29.912 30.300 0.089 0.000 0.877 248 R HN 0.704 nan 8.270 nan 0.000 0.441 249 Y N 1.819 122.157 120.300 0.062 0.000 2.145 249 Y HA -0.288 4.262 4.550 0.000 0.000 0.286 249 Y C 2.573 178.495 175.900 0.036 0.000 1.145 249 Y CA 1.787 59.928 58.100 0.069 0.000 1.148 249 Y CB -0.159 38.338 38.460 0.063 0.000 0.981 249 Y HN 0.046 nan 8.280 nan 0.000 0.507 250 Q N -0.349 119.534 119.800 0.138 0.000 2.045 250 Q HA -0.310 4.030 4.340 0.000 0.000 0.206 250 Q C 2.566 178.521 176.000 -0.075 0.000 0.991 250 Q CA 2.287 58.113 55.803 0.038 0.000 0.851 250 Q CB -0.810 27.976 28.738 0.080 0.000 0.911 250 Q HN 0.695 nan 8.270 nan 0.000 0.418 251 C N 0.212 119.473 119.300 -0.064 0.000 2.386 251 C HA -0.186 4.274 4.460 0.000 0.000 0.279 251 C C 2.618 177.550 174.990 -0.096 0.000 1.208 251 C CA 1.216 60.189 59.018 -0.075 0.000 1.747 251 C CB -1.222 26.472 27.740 -0.078 0.000 2.046 251 C HN 0.658 nan 8.230 nan 0.000 0.453 252 I N 1.619 122.123 120.570 -0.112 0.000 2.127 252 I HA -0.213 3.957 4.170 0.000 0.000 0.241 252 I C 2.963 178.978 176.117 -0.170 0.000 1.075 252 I CA 2.003 63.236 61.300 -0.112 0.000 1.334 252 I CB -0.799 37.155 38.000 -0.076 0.000 1.040 252 I HN 0.513 nan 8.210 nan 0.000 0.405 253 A N 0.747 123.370 122.820 -0.329 0.000 1.908 253 A HA -0.239 4.081 4.320 0.000 0.000 0.218 253 A C 2.552 180.033 177.584 -0.172 0.000 1.181 253 A CA 2.136 53.965 52.037 -0.347 0.000 0.627 253 A CB -0.984 17.618 19.000 -0.663 0.000 0.818 253 A HN 0.480 nan 8.150 nan 0.000 0.445 254 A N -0.119 122.618 122.820 -0.138 0.000 1.917 254 A HA -0.125 4.195 4.320 0.000 0.000 0.219 254 A C 1.971 179.519 177.584 -0.060 0.000 1.182 254 A CA 1.872 53.862 52.037 -0.077 0.000 0.633 254 A CB -0.508 18.454 19.000 -0.063 0.000 0.819 254 A HN 0.429 nan 8.150 nan 0.000 0.448 255 I N -0.202 120.330 120.570 -0.064 0.000 2.286 255 I HA -0.188 3.982 4.170 0.000 0.000 0.245 255 I C 2.584 178.679 176.117 -0.038 0.000 1.104 255 I CA 0.561 61.835 61.300 -0.044 0.000 1.397 255 I CB -1.902 36.075 38.000 -0.038 0.000 1.072 255 I HN 0.369 nan 8.210 nan 0.000 0.417 256 C N 1.048 120.319 119.300 -0.048 0.000 2.422 256 C HA -0.160 4.300 4.460 0.000 0.000 0.279 256 C C 2.391 177.364 174.990 -0.027 0.000 1.305 256 C CA 0.637 59.634 59.018 -0.035 0.000 1.757 256 C CB -0.982 26.733 27.740 -0.043 0.000 1.962 256 C HN 0.492 nan 8.230 nan 0.000 0.499 257 D N 0.621 121.001 120.400 -0.033 0.000 2.144 257 D HA -0.076 4.564 4.640 0.000 0.000 0.200 257 D C 2.150 178.441 176.300 -0.016 0.000 0.978 257 D CA 0.992 54.980 54.000 -0.021 0.000 0.833 257 D CB -0.345 40.443 40.800 -0.022 0.000 0.961 257 D HN 0.315 nan 8.370 nan 0.000 0.470 258 V N 0.154 120.056 119.914 -0.019 0.000 2.488 258 V HA -0.096 4.024 4.120 0.000 0.000 0.246 258 V C 2.342 178.429 176.094 -0.011 0.000 1.046 258 V CA 0.820 63.111 62.300 -0.015 0.000 1.053 258 V CB 0.047 31.860 31.823 -0.017 0.000 0.679 258 V HN 0.048 nan 8.190 nan 0.000 0.458 259 V N -1.572 118.335 119.914 -0.012 0.000 2.581 259 V HA 0.065 4.185 4.120 0.000 0.000 0.240 259 V C 1.366 177.456 176.094 -0.006 0.000 1.054 259 V CA 1.122 63.417 62.300 -0.008 0.000 1.076 259 V CB 0.513 32.331 31.823 -0.008 0.000 0.748 259 V HN 0.431 nan 8.190 nan 0.000 0.474 260 S N 0.041 115.737 115.700 -0.007 0.000 2.681 260 S HA 0.159 4.629 4.470 0.000 0.000 0.270 260 S C 1.037 175.636 174.600 -0.002 0.000 1.209 260 S CA -0.374 57.824 58.200 -0.003 0.000 0.988 260 S CB 0.742 63.940 63.200 -0.003 0.000 1.006 260 S HN 0.378 nan 8.310 nan 0.000 0.558 261 N N 0.593 119.293 118.700 0.000 0.000 2.467 261 N HA 0.017 4.757 4.740 0.000 0.000 0.184 261 N C 0.602 176.114 175.510 0.002 0.000 1.106 261 N CA 0.472 53.522 53.050 0.001 0.000 0.892 261 N CB -0.405 38.083 38.487 0.002 0.000 0.969 261 N HN 0.759 nan 8.380 nan 0.000 0.454 262 T N 0.000 114.555 114.554 0.001 0.000 3.816 262 T HA 0.000 4.350 4.350 0.000 0.000 0.228 262 T CA 0.000 62.102 62.100 0.003 0.000 1.349 262 T CB 0.000 68.871 68.868 0.005 0.000 0.612 262 T HN 0.000 nan 8.240 nan 0.000 0.658