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 3kj4_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPSS LAVSAGEKVT MScKSSQSLL NSRNRKNYLA WYQQKPGQSP DATA SEQUENCE KPLIYWASTR ESGVPDRFTG SGSGTDFTLT ISSVQAEDLA VYYcMQSYNL DATA SEQUENCE FTFGSGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNEC 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.299 176.300 -0.002 0.000 2.045 1 D CA 0.000 54.003 54.000 0.005 0.000 0.868 1 D CB 0.000 40.808 40.800 0.013 0.000 0.688 2 I N 1.712 122.284 120.570 0.004 0.000 2.509 2 I HA 0.641 4.811 4.170 0.001 0.000 0.293 2 I C -0.852 175.271 176.117 0.010 0.000 1.020 2 I CA -0.932 60.367 61.300 -0.003 0.000 1.088 2 I CB 2.135 40.129 38.000 -0.009 0.000 1.267 2 I HN 0.034 nan 8.210 nan 0.000 0.430 3 V N 6.389 126.307 119.914 0.006 0.000 2.932 3 V HA 0.482 4.603 4.120 0.001 0.000 0.307 3 V C -0.688 175.417 176.094 0.017 0.000 1.147 3 V CA -0.583 61.728 62.300 0.019 0.000 0.951 3 V CB 2.647 34.481 31.823 0.019 0.000 1.031 3 V HN 0.557 nan 8.190 nan 0.000 0.426 4 M N 3.098 122.714 119.600 0.027 0.000 2.181 4 M HA 0.534 5.015 4.480 0.001 0.000 0.323 4 M C -0.496 175.827 176.300 0.038 0.000 1.004 4 M CA -0.325 54.988 55.300 0.022 0.000 0.941 4 M CB 1.495 34.095 32.600 -0.000 0.000 1.579 4 M HN 0.558 nan 8.290 nan 0.000 0.427 5 S N 3.605 119.329 115.700 0.039 0.000 2.566 5 S HA 0.520 4.990 4.470 0.001 0.000 0.324 5 S C -0.429 174.208 174.600 0.062 0.000 1.081 5 S CA -0.792 57.437 58.200 0.048 0.000 1.105 5 S CB 1.345 64.570 63.200 0.041 0.000 0.981 5 S HN 0.509 nan 8.310 nan 0.000 0.464 6 Q N 2.118 121.959 119.800 0.068 0.000 2.307 6 Q HA 0.561 4.901 4.340 0.001 0.000 0.262 6 Q C -0.386 175.664 176.000 0.083 0.000 0.961 6 Q CA -0.518 55.339 55.803 0.090 0.000 0.882 6 Q CB 1.973 30.764 28.738 0.088 0.000 1.264 6 Q HN 0.735 nan 8.270 nan 0.000 0.446 7 S N 1.390 117.147 115.700 0.096 0.000 2.600 7 S HA 0.719 5.189 4.470 0.001 0.000 0.300 7 S C -2.588 172.065 174.600 0.088 0.000 1.087 7 S CA -1.540 56.706 58.200 0.077 0.000 0.965 7 S CB 2.003 65.239 63.200 0.061 0.000 1.089 7 S HN 0.358 nan 8.310 nan 0.000 0.496 8 P HA 0.274 nan 4.420 nan 0.000 0.239 8 P C 0.633 177.962 177.300 0.048 0.000 1.880 8 P CA 0.031 63.161 63.100 0.051 0.000 1.088 8 P CB -0.010 31.714 31.700 0.040 0.000 1.721 9 S N -1.509 114.222 115.700 0.052 0.000 2.194 9 S HA -0.248 4.222 4.470 0.001 0.000 0.225 9 S C 0.362 174.987 174.600 0.042 0.000 1.176 9 S CA 1.694 59.919 58.200 0.041 0.000 1.694 9 S CB -2.686 60.535 63.200 0.035 0.000 2.249 9 S HN 0.800 nan 8.310 nan 0.000 0.601 10 S N 0.900 116.629 115.700 0.049 0.000 2.586 10 S HA 0.571 5.041 4.470 0.001 0.000 0.296 10 S C -1.145 173.486 174.600 0.053 0.000 1.120 10 S CA -0.393 57.840 58.200 0.055 0.000 0.927 10 S CB 1.030 64.258 63.200 0.048 0.000 1.114 10 S HN 1.894 nan 8.310 nan 0.000 0.453 11 L N 2.037 123.296 121.223 0.060 0.000 2.580 11 L HA 0.969 5.309 4.340 0.001 0.000 0.266 11 L C -0.573 176.328 176.870 0.052 0.000 0.955 11 L CA -1.000 53.869 54.840 0.048 0.000 0.886 11 L CB 1.221 43.301 42.059 0.035 0.000 1.263 11 L HN 0.833 nan 8.230 nan 0.000 0.406 12 A N 3.841 126.695 122.820 0.055 0.000 2.301 12 A HA 0.826 5.146 4.320 0.001 0.000 0.298 12 A C -0.003 177.608 177.584 0.045 0.000 1.185 12 A CA -0.172 51.904 52.037 0.065 0.000 0.830 12 A CB 1.254 20.309 19.000 0.092 0.000 1.112 12 A HN 1.324 nan 8.150 nan 0.000 0.508 13 V N 0.147 120.080 119.914 0.032 0.000 3.114 13 V HA 0.776 4.896 4.120 0.001 0.000 0.308 13 V C 0.153 176.248 176.094 0.001 0.000 1.168 13 V CA -0.648 61.660 62.300 0.013 0.000 1.015 13 V CB 1.208 33.026 31.823 -0.009 0.000 1.050 13 V HN 0.867 nan 8.190 nan 0.000 0.433 14 S N 1.064 116.759 115.700 -0.008 0.000 2.634 14 S HA 0.666 5.136 4.470 0.001 0.000 0.254 14 S C 0.431 175.008 174.600 -0.040 0.000 1.299 14 S CA 0.084 58.267 58.200 -0.028 0.000 0.974 14 S CB 0.631 63.817 63.200 -0.023 0.000 1.001 14 S HN 1.746 nan 8.310 nan 0.000 0.584 15 A N -0.260 122.531 122.820 -0.049 0.000 2.260 15 A HA 0.627 4.948 4.320 0.001 0.000 0.312 15 A C 1.043 178.597 177.584 -0.050 0.000 1.321 15 A CA 0.004 52.010 52.037 -0.052 0.000 0.928 15 A CB -0.708 18.259 19.000 -0.056 0.000 1.158 15 A HN 1.462 nan 8.150 nan 0.000 0.542 16 G N 1.972 110.737 108.800 -0.057 0.000 2.421 16 G HA2 -0.132 3.828 3.960 0.001 0.000 0.188 16 G HA3 -0.132 3.828 3.960 0.001 0.000 0.188 16 G C 0.073 174.939 174.900 -0.057 0.000 1.001 16 G CA -0.010 45.056 45.100 -0.056 0.000 0.693 16 G HN 0.682 nan 8.290 nan 0.000 0.479 17 E N 1.472 121.639 120.200 -0.054 0.000 2.343 17 E HA 0.555 4.905 4.350 0.001 0.000 0.269 17 E C 0.742 177.300 176.600 -0.071 0.000 1.047 17 E CA 0.318 56.687 56.400 -0.052 0.000 0.874 17 E CB 0.696 30.373 29.700 -0.038 0.000 1.033 17 E HN 0.538 nan 8.360 nan 0.000 0.409 18 K N 0.963 121.321 120.400 -0.070 0.000 2.168 18 K HA 0.466 4.786 4.320 0.001 0.000 0.258 18 K C -0.192 176.355 176.600 -0.088 0.000 1.010 18 K CA -0.351 55.883 56.287 -0.089 0.000 0.929 18 K CB 0.555 33.009 32.500 -0.077 0.000 0.998 18 K HN 0.353 nan 8.250 nan 0.000 0.479 19 V N -1.663 118.182 119.914 -0.114 0.000 3.167 19 V HA 0.884 5.004 4.120 0.001 0.000 0.310 19 V C -0.121 175.901 176.094 -0.121 0.000 1.207 19 V CA -0.331 61.903 62.300 -0.110 0.000 1.059 19 V CB 1.971 33.715 31.823 -0.131 0.000 1.079 19 V HN 1.290 nan 8.190 nan 0.000 0.446 20 T N -1.272 113.220 114.554 -0.103 0.000 3.105 20 T HA 0.743 5.094 4.350 0.001 0.000 0.321 20 T C -0.945 173.712 174.700 -0.071 0.000 1.135 20 T CA -0.514 61.527 62.100 -0.099 0.000 1.053 20 T CB 1.580 70.418 68.868 -0.050 0.000 1.133 20 T HN 0.533 nan 8.240 nan 0.000 0.463 21 M N 2.208 121.752 119.600 -0.093 0.000 2.368 21 M HA 0.680 5.160 4.480 0.001 0.000 0.311 21 M C 0.375 176.775 176.300 0.167 0.000 1.168 21 M CA -0.230 55.104 55.300 0.057 0.000 1.044 21 M CB 1.929 34.612 32.600 0.137 0.000 1.506 21 M HN 0.809 nan 8.290 nan 0.000 0.475 22 S N 0.515 116.356 115.700 0.234 0.000 2.502 22 S HA 0.678 5.148 4.470 0.001 0.000 0.304 22 S C -1.661 173.109 174.600 0.283 0.000 1.097 22 S CA -0.694 57.642 58.200 0.227 0.000 1.045 22 S CB 1.052 64.327 63.200 0.124 0.000 1.019 22 S HN 0.849 nan 8.310 nan 0.000 0.481 23 c N 6.493 125.276 118.600 0.305 0.000 2.547 23 c HA 0.631 5.202 4.570 0.001 0.000 0.327 23 c C -0.599 173.598 174.090 0.180 0.000 1.076 23 c CA -0.697 55.761 56.329 0.215 0.000 1.390 23 c CB -0.519 42.067 42.510 0.127 0.000 1.918 23 c HN 1.023 nan 8.230 nan 0.000 0.438 24 K N 4.012 124.475 120.400 0.104 0.000 2.156 24 K HA 0.669 4.990 4.320 0.001 0.000 0.271 24 K C 0.395 177.033 176.600 0.064 0.000 0.995 24 K CA -0.043 56.283 56.287 0.065 0.000 0.890 24 K CB 1.124 33.641 32.500 0.029 0.000 1.073 24 K HN 0.838 nan 8.250 nan 0.000 0.454 25 S N 1.565 117.305 115.700 0.068 0.000 2.672 25 S HA 0.120 4.590 4.470 0.001 0.000 0.276 25 S C 1.051 175.656 174.600 0.009 0.000 1.207 25 S CA -0.299 57.929 58.200 0.046 0.000 1.002 25 S CB 1.574 64.819 63.200 0.074 0.000 0.998 25 S HN 0.707 nan 8.310 nan 0.000 0.542 26 S N 0.878 116.575 115.700 -0.005 0.000 2.362 26 S HA 0.011 4.482 4.470 0.001 0.000 0.221 26 S C 0.503 175.079 174.600 -0.040 0.000 1.032 26 S CA 0.506 58.695 58.200 -0.017 0.000 0.973 26 S CB -0.499 62.694 63.200 -0.013 0.000 0.849 26 S HN 0.811 nan 8.310 nan 0.000 0.465 27 Q N 1.172 120.932 119.800 -0.066 0.000 2.348 27 Q HA 0.503 4.843 4.340 0.001 0.000 0.271 27 Q C -0.738 175.176 176.000 -0.143 0.000 1.067 27 Q CA -0.581 55.154 55.803 -0.113 0.000 0.839 27 Q CB 1.812 30.457 28.738 -0.154 0.000 1.354 27 Q HN 0.360 nan 8.270 nan 0.000 0.447 28 S N 1.278 116.881 115.700 -0.163 0.000 2.552 28 S HA 0.049 4.520 4.470 0.001 0.000 0.289 28 S C 0.287 174.714 174.600 -0.290 0.000 1.304 28 S CA -0.091 58.015 58.200 -0.157 0.000 1.063 28 S CB 0.117 63.237 63.200 -0.134 0.000 0.848 28 S HN 0.570 nan 8.310 nan 0.000 0.499 29 L N 4.953 126.116 121.223 -0.101 0.000 3.017 29 L HA 0.410 4.751 4.340 0.001 0.000 0.255 29 L C 0.064 176.994 176.870 0.100 0.000 1.247 29 L CA -0.175 54.640 54.840 -0.042 0.000 1.038 29 L CB -0.100 42.046 42.059 0.145 0.000 1.380 29 L HN 0.580 nan 8.230 nan 0.000 0.548 30 L N 0.069 121.316 121.223 0.041 0.000 2.280 30 L HA 0.382 4.722 4.340 0.001 0.000 0.287 30 L C 0.177 177.058 176.870 0.018 0.000 1.023 30 L CA -0.259 54.602 54.840 0.035 0.000 0.819 30 L CB 1.272 43.355 42.059 0.040 0.000 1.212 30 L HN 0.145 nan 8.230 nan 0.000 0.420 31 N N 3.285 121.917 118.700 -0.112 0.000 2.434 31 N HA -0.087 4.653 4.740 0.001 0.000 0.268 31 N C 1.144 176.623 175.510 -0.051 0.000 1.256 31 N CA 0.425 53.398 53.050 -0.129 0.000 0.914 31 N CB 0.947 39.282 38.487 -0.253 0.000 1.088 31 N HN 0.888 nan 8.380 nan 0.000 0.478 32 S N 3.633 119.323 115.700 -0.017 0.000 2.412 32 S HA -0.270 4.200 4.470 0.001 0.000 0.246 32 S C 0.522 175.110 174.600 -0.020 0.000 1.073 32 S CA 1.487 59.679 58.200 -0.013 0.000 1.186 32 S CB -0.110 63.088 63.200 -0.005 0.000 1.084 32 S HN 0.759 nan 8.310 nan 0.000 0.434 33 R N 0.305 120.791 120.500 -0.024 0.000 2.604 33 R HA 0.494 4.834 4.340 0.001 0.000 0.287 33 R C 0.616 176.895 176.300 -0.035 0.000 0.970 33 R CA 0.056 56.141 56.100 -0.024 0.000 0.946 33 R CB 0.670 30.959 30.300 -0.018 0.000 1.127 33 R HN 0.483 nan 8.270 nan 0.000 0.473 34 N N 1.785 120.463 118.700 -0.036 0.000 2.825 34 N HA -0.356 4.384 4.740 0.001 0.000 0.206 34 N C -0.088 175.386 175.510 -0.060 0.000 1.057 34 N CA 2.061 55.079 53.050 -0.052 0.000 1.343 34 N CB -1.028 37.419 38.487 -0.066 0.000 0.942 34 N HN 1.045 nan 8.380 nan 0.000 0.562 35 R N -0.475 119.994 120.500 -0.053 0.000 4.016 35 R HA -0.240 4.100 4.340 0.001 0.000 0.385 35 R C -0.339 175.939 176.300 -0.037 0.000 1.158 35 R CA 1.782 57.860 56.100 -0.037 0.000 1.117 35 R CB -2.444 27.846 30.300 -0.016 0.000 1.635 35 R HN 0.919 nan 8.270 nan 0.000 0.560 36 K N 1.616 121.964 120.400 -0.087 0.000 2.448 36 K HA 0.172 4.492 4.320 0.001 0.000 0.278 36 K C -0.429 176.162 176.600 -0.014 0.000 1.009 36 K CA 0.100 56.320 56.287 -0.112 0.000 0.995 36 K CB 0.404 32.671 32.500 -0.387 0.000 0.917 36 K HN -0.027 nan 8.250 nan 0.000 0.481 37 N N 2.290 121.039 118.700 0.081 0.000 2.444 37 N HA 0.109 4.849 4.740 0.001 0.000 0.262 37 N C -1.366 174.270 175.510 0.211 0.000 0.974 37 N CA -0.601 52.520 53.050 0.118 0.000 0.933 37 N CB 0.607 39.209 38.487 0.191 0.000 1.137 37 N HN 0.430 nan 8.380 nan 0.000 0.498 38 Y N 2.910 123.250 120.300 0.066 0.000 2.604 38 Y HA 0.204 4.755 4.550 0.001 0.000 0.341 38 Y C 0.039 175.949 175.900 0.016 0.000 1.249 38 Y CA -0.431 57.729 58.100 0.100 0.000 1.926 38 Y CB -0.609 37.885 38.460 0.056 0.000 1.941 38 Y HN 0.313 nan 8.280 nan 0.000 0.426 39 L N 1.476 122.749 121.223 0.083 0.000 2.470 39 L HA 0.853 5.193 4.340 0.001 0.000 0.268 39 L C -1.100 175.749 176.870 -0.036 0.000 0.964 39 L CA -0.564 54.191 54.840 -0.141 0.000 0.839 39 L CB 1.791 43.501 42.059 -0.582 0.000 1.276 39 L HN 0.279 nan 8.230 nan 0.000 0.403 40 A N 4.036 126.856 122.820 -0.001 0.000 2.322 40 A HA 0.864 5.185 4.320 0.001 0.000 0.327 40 A C -1.915 175.752 177.584 0.138 0.000 1.134 40 A CA -0.501 51.640 52.037 0.174 0.000 0.831 40 A CB 1.009 20.211 19.000 0.337 0.000 1.288 40 A HN 0.746 nan 8.150 nan 0.000 0.472 41 W N -0.832 120.610 121.300 0.236 0.000 2.761 41 W HA 0.683 5.343 4.660 0.001 0.000 0.340 41 W C -1.116 175.585 176.519 0.303 0.000 1.072 41 W CA 0.026 57.576 57.345 0.342 0.000 1.215 41 W CB 1.527 31.116 29.460 0.216 0.000 1.420 41 W HN 0.615 nan 8.180 nan 0.000 0.519 42 Y N 0.802 121.358 120.300 0.428 0.000 2.524 42 Y HA 0.356 4.907 4.550 0.001 0.000 0.347 42 Y C -0.261 175.815 175.900 0.294 0.000 1.005 42 Y CA -1.383 56.890 58.100 0.288 0.000 1.025 42 Y CB 2.473 41.089 38.460 0.260 0.000 1.275 42 Y HN 0.216 nan 8.280 nan 0.000 0.460 43 Q N 3.012 122.970 119.800 0.264 0.000 2.327 43 Q HA 0.244 4.584 4.340 0.001 0.000 0.270 43 Q C -1.466 174.558 176.000 0.040 0.000 1.022 43 Q CA -0.765 55.061 55.803 0.038 0.000 0.773 43 Q CB 1.879 30.608 28.738 -0.015 0.000 1.251 43 Q HN 0.777 nan 8.270 nan 0.000 0.457 44 Q N 4.530 124.353 119.800 0.038 0.000 2.466 44 Q HA 0.276 4.616 4.340 0.001 0.000 0.242 44 Q C -0.977 175.021 176.000 -0.002 0.000 1.046 44 Q CA -0.313 55.532 55.803 0.069 0.000 0.841 44 Q CB 0.866 29.715 28.738 0.186 0.000 1.193 44 Q HN 0.427 nan 8.270 nan 0.000 0.508 45 K N 3.398 123.788 120.400 -0.017 0.000 2.138 45 K HA 0.295 4.615 4.320 0.001 0.000 0.251 45 K C -2.382 174.222 176.600 0.008 0.000 1.015 45 K CA -1.732 54.545 56.287 -0.016 0.000 0.917 45 K CB 0.438 32.934 32.500 -0.007 0.000 1.021 45 K HN 0.426 nan 8.250 nan 0.000 0.485 46 P HA 0.022 nan 4.420 nan 0.000 0.271 46 P C 0.041 177.351 177.300 0.018 0.000 1.226 46 P CA 0.445 63.560 63.100 0.024 0.000 0.765 46 P CB 0.563 32.279 31.700 0.027 0.000 0.835 47 G N 1.488 110.299 108.800 0.019 0.000 2.176 47 G HA2 -0.229 3.731 3.960 0.001 0.000 0.252 47 G HA3 -0.229 3.731 3.960 0.001 0.000 0.252 47 G C -0.149 174.752 174.900 0.002 0.000 1.024 47 G CA -0.283 44.823 45.100 0.011 0.000 0.755 47 G HN 0.593 nan 8.290 nan 0.000 0.507 48 Q N -0.328 119.473 119.800 0.002 0.000 2.315 48 Q HA 0.494 4.834 4.340 0.001 0.000 0.273 48 Q C -0.102 175.894 176.000 -0.007 0.000 1.053 48 Q CA -0.421 55.380 55.803 -0.003 0.000 0.817 48 Q CB 2.037 30.775 28.738 0.000 0.000 1.326 48 Q HN 0.305 nan 8.270 nan 0.000 0.423 49 S N 2.440 118.131 115.700 -0.014 0.000 2.600 49 S HA 0.351 4.822 4.470 0.001 0.000 0.265 49 S C -2.213 172.389 174.600 0.003 0.000 1.325 49 S CA -0.801 57.387 58.200 -0.020 0.000 1.002 49 S CB 0.035 63.220 63.200 -0.025 0.000 0.921 49 S HN 0.406 nan 8.310 nan 0.000 0.554 50 P HA 0.278 nan 4.420 nan 0.000 0.271 50 P C -0.694 176.669 177.300 0.104 0.000 1.233 50 P CA -0.247 62.915 63.100 0.103 0.000 0.789 50 P CB 0.402 32.208 31.700 0.175 0.000 0.951 51 K N 1.256 121.722 120.400 0.110 0.000 2.553 51 K HA 0.345 4.665 4.320 0.001 0.000 0.250 51 K C -2.799 173.731 176.600 -0.116 0.000 0.953 51 K CA -2.264 54.019 56.287 -0.007 0.000 0.800 51 K CB 1.723 34.210 32.500 -0.021 0.000 1.243 51 K HN 0.243 nan 8.250 nan 0.000 0.435 52 P HA 0.034 nan 4.420 nan 0.000 0.270 52 P C -0.091 177.057 177.300 -0.254 0.000 1.242 52 P CA 0.056 62.874 63.100 -0.471 0.000 0.768 52 P CB 0.775 32.211 31.700 -0.440 0.000 0.820 53 L N 3.384 124.499 121.223 -0.181 0.000 2.286 53 L HA 0.243 4.584 4.340 0.001 0.000 0.203 53 L C 1.047 177.864 176.870 -0.088 0.000 1.068 53 L CA 0.829 55.560 54.840 -0.182 0.000 0.811 53 L CB 0.017 41.938 42.059 -0.229 0.000 0.989 53 L HN 0.295 nan 8.230 nan 0.000 0.467 54 I N -2.090 118.511 120.570 0.053 0.000 3.006 54 I HA 0.309 4.479 4.170 0.001 0.000 0.306 54 I C -1.355 174.914 176.117 0.253 0.000 1.250 54 I CA -0.709 60.683 61.300 0.153 0.000 0.996 54 I CB 2.510 40.607 38.000 0.162 0.000 1.261 54 I HN -0.090 nan 8.210 nan 0.000 0.442 55 Y N 0.496 120.774 120.300 -0.037 0.000 2.655 55 Y HA 0.574 5.124 4.550 0.001 0.000 0.336 55 Y C -1.395 174.546 175.900 0.068 0.000 1.154 55 Y CA -2.279 55.781 58.100 -0.068 0.000 1.055 55 Y CB 0.426 38.700 38.460 -0.309 0.000 1.295 55 Y HN 0.575 nan 8.280 nan 0.000 0.465 56 W N 1.081 122.361 121.300 -0.034 0.000 5.770 56 W HA -0.176 4.484 4.660 0.001 0.000 0.389 56 W C 1.256 177.727 176.519 -0.080 0.000 1.469 56 W CA 2.426 59.725 57.345 -0.078 0.000 0.975 56 W CB -2.127 27.231 29.460 -0.171 0.000 2.622 56 W HN 1.650 nan 8.180 nan 0.000 1.500 57 A N -2.504 120.389 122.820 0.123 0.000 4.550 57 A HA -0.439 3.881 4.320 0.001 0.000 0.249 57 A C 1.935 179.626 177.584 0.180 0.000 0.585 57 A CA 3.666 55.757 52.037 0.091 0.000 1.102 57 A CB -1.695 17.321 19.000 0.026 0.000 1.156 57 A HN 0.969 nan 8.150 nan 0.000 0.644 58 S N -2.441 113.327 115.700 0.114 0.000 2.727 58 S HA 0.290 4.760 4.470 0.001 0.000 0.249 58 S C 0.811 175.414 174.600 0.005 0.000 1.079 58 S CA 1.405 59.656 58.200 0.085 0.000 0.912 58 S CB 0.233 63.494 63.200 0.102 0.000 0.861 58 S HN 1.642 nan 8.310 nan 0.000 0.484 59 T N 0.967 115.451 114.554 -0.117 0.000 2.829 59 T HA 0.559 4.910 4.350 0.001 0.000 0.282 59 T C -0.479 174.079 174.700 -0.237 0.000 0.990 59 T CA -0.671 61.305 62.100 -0.207 0.000 1.028 59 T CB 1.094 69.799 68.868 -0.272 0.000 0.951 59 T HN 0.130 nan 8.240 nan 0.000 0.460 60 R N 2.695 123.155 120.500 -0.067 0.000 2.308 60 R HA 0.251 4.592 4.340 0.001 0.000 0.305 60 R C 0.605 176.962 176.300 0.094 0.000 1.053 60 R CA -0.754 55.352 56.100 0.010 0.000 0.957 60 R CB 0.779 31.089 30.300 0.016 0.000 1.022 60 R HN 0.699 nan 8.270 nan 0.000 0.461 61 E N 1.043 121.315 120.200 0.119 0.000 2.425 61 E HA -0.057 4.293 4.350 0.001 0.000 0.258 61 E C -0.309 176.288 176.600 -0.004 0.000 1.151 61 E CA 0.289 56.724 56.400 0.059 0.000 0.958 61 E CB 0.789 30.443 29.700 -0.076 0.000 0.968 61 E HN 0.393 nan 8.360 nan 0.000 0.451 62 S N 0.055 115.734 115.700 -0.036 0.000 2.575 62 S HA 0.173 4.643 4.470 0.001 0.000 0.295 62 S C 1.104 175.685 174.600 -0.033 0.000 1.267 62 S CA 1.157 59.337 58.200 -0.032 0.000 1.074 62 S CB -0.328 62.841 63.200 -0.051 0.000 0.829 62 S HN 0.663 nan 8.310 nan 0.000 0.497 63 G N 3.423 112.214 108.800 -0.014 0.000 2.417 63 G HA2 -0.283 3.677 3.960 0.001 0.000 0.233 63 G HA3 -0.283 3.677 3.960 0.001 0.000 0.233 63 G C 0.288 175.188 174.900 -0.001 0.000 1.103 63 G CA -0.055 45.040 45.100 -0.008 0.000 0.647 63 G HN 1.115 nan 8.290 nan 0.000 0.512 64 V N 4.375 124.272 119.914 -0.029 0.000 2.611 64 V HA 0.164 4.285 4.120 0.001 0.000 0.296 64 V C -1.100 175.024 176.094 0.051 0.000 1.006 64 V CA 0.318 62.586 62.300 -0.054 0.000 1.194 64 V CB 0.095 31.818 31.823 -0.168 0.000 0.871 64 V HN 0.367 nan 8.190 nan 0.000 0.470 65 P HA -0.069 nan 4.420 nan 0.000 0.261 65 P C 0.493 177.943 177.300 0.250 0.000 1.158 65 P CA 0.336 63.565 63.100 0.215 0.000 0.758 65 P CB 0.353 32.244 31.700 0.318 0.000 0.763 66 D N 2.113 122.594 120.400 0.135 0.000 2.389 66 D HA -0.162 4.478 4.640 0.001 0.000 0.221 66 D C 1.571 177.929 176.300 0.097 0.000 0.974 66 D CA 0.887 54.949 54.000 0.103 0.000 0.923 66 D CB -0.211 40.621 40.800 0.053 0.000 0.892 66 D HN 0.524 nan 8.370 nan 0.000 0.518 67 R N -0.550 120.002 120.500 0.086 0.000 2.325 67 R HA 0.109 4.450 4.340 0.001 0.000 0.214 67 R C -0.219 175.940 176.300 -0.234 0.000 0.961 67 R CA -0.021 56.028 56.100 -0.085 0.000 1.086 67 R CB -0.336 29.860 30.300 -0.174 0.000 1.037 67 R HN -0.069 nan 8.270 nan 0.000 0.493 68 F N 0.845 120.767 119.950 -0.046 0.000 2.470 68 F HA 0.462 4.989 4.527 0.001 0.000 0.329 68 F C 0.384 176.137 175.800 -0.079 0.000 1.072 68 F CA -0.562 57.392 58.000 -0.077 0.000 0.989 68 F CB 2.114 41.074 39.000 -0.067 0.000 1.193 68 F HN -0.023 nan 8.300 nan 0.000 0.481 69 T N -0.935 113.662 114.554 0.071 0.000 2.916 69 T HA 0.795 5.146 4.350 0.001 0.000 0.305 69 T C -0.661 174.011 174.700 -0.048 0.000 1.119 69 T CA -1.064 61.044 62.100 0.014 0.000 1.008 69 T CB 1.700 70.562 68.868 -0.010 0.000 1.129 69 T HN 0.931 nan 8.240 nan 0.000 0.480 70 G N 0.792 109.585 108.800 -0.011 0.000 2.707 70 G HA2 0.664 4.624 3.960 0.001 0.000 0.299 70 G HA3 0.664 4.624 3.960 0.001 0.000 0.299 70 G C -0.740 174.237 174.900 0.130 0.000 1.442 70 G CA -0.581 44.524 45.100 0.009 0.000 1.009 70 G HN 1.211 nan 8.290 nan 0.000 0.515 71 S N 0.296 116.110 115.700 0.190 0.000 2.776 71 S HA 0.971 5.441 4.470 0.001 0.000 0.292 71 S C 0.073 174.851 174.600 0.296 0.000 1.187 71 S CA -0.269 58.063 58.200 0.221 0.000 0.834 71 S CB 1.552 64.820 63.200 0.113 0.000 1.199 71 S HN 2.581 nan 8.310 nan 0.000 0.514 72 G N -0.236 108.675 108.800 0.186 0.000 2.629 72 G HA2 0.339 4.300 3.960 0.001 0.000 0.686 72 G HA3 0.339 4.300 3.960 0.001 0.000 0.686 72 G C -0.558 174.370 174.900 0.047 0.000 1.232 72 G CA -0.187 44.923 45.100 0.016 0.000 0.803 72 G HN 1.434 nan 8.290 nan 0.000 0.638 73 S N -0.739 114.856 115.700 -0.175 0.000 2.677 73 S HA 0.869 5.339 4.470 0.001 0.000 0.304 73 S C 1.683 176.127 174.600 -0.260 0.000 1.108 73 S CA 1.225 59.405 58.200 -0.033 0.000 0.944 73 S CB 1.153 64.359 63.200 0.011 0.000 1.127 73 S HN 2.814 nan 8.310 nan 0.000 0.511 74 G N 1.505 110.322 108.800 0.027 0.000 4.728 74 G HA2 -0.350 3.611 3.960 0.001 0.000 0.233 74 G HA3 -0.350 3.611 3.960 0.001 0.000 0.233 74 G C 0.912 175.792 174.900 -0.035 0.000 1.486 74 G CA 1.869 46.965 45.100 -0.006 0.000 1.349 74 G HN 1.517 nan 8.290 nan 0.000 0.779 75 T N -0.010 114.376 114.554 -0.281 0.000 3.252 75 T HA 0.362 4.713 4.350 0.001 0.000 0.295 75 T C -0.575 173.937 174.700 -0.314 0.000 0.897 75 T CA 1.311 63.298 62.100 -0.188 0.000 0.905 75 T CB 0.099 68.912 68.868 -0.091 0.000 1.202 75 T HN 0.991 nan 8.240 nan 0.000 0.592 76 D N 0.519 120.537 120.400 -0.637 0.000 2.505 76 D HA 0.477 5.117 4.640 0.001 0.000 0.250 76 D C -1.098 174.853 176.300 -0.581 0.000 1.164 76 D CA -0.570 53.178 54.000 -0.420 0.000 0.870 76 D CB 0.404 41.082 40.800 -0.203 0.000 1.160 76 D HN 0.162 nan 8.370 nan 0.000 0.549 77 F N 1.908 121.957 119.950 0.165 0.000 2.499 77 F HA 0.374 4.901 4.527 0.001 0.000 0.333 77 F C 0.290 176.335 175.800 0.408 0.000 1.138 77 F CA -0.889 57.280 58.000 0.281 0.000 0.945 77 F CB 2.422 41.612 39.000 0.318 0.000 1.181 77 F HN 0.140 nan 8.300 nan 0.000 0.435 78 T N 4.249 119.050 114.554 0.411 0.000 2.909 78 T HA 0.498 4.848 4.350 0.001 0.000 0.289 78 T C -0.824 173.826 174.700 -0.082 0.000 1.005 78 T CA -0.361 61.846 62.100 0.179 0.000 1.084 78 T CB 1.434 70.339 68.868 0.061 0.000 0.975 78 T HN 0.351 nan 8.240 nan 0.000 0.509 79 L N 2.378 123.299 121.223 -0.503 0.000 2.362 79 L HA 0.602 4.943 4.340 0.001 0.000 0.275 79 L C -0.552 176.063 176.870 -0.425 0.000 0.998 79 L CA -0.039 54.305 54.840 -0.827 0.000 0.820 79 L CB 2.190 43.256 42.059 -1.655 0.000 1.270 79 L HN 0.656 nan 8.230 nan 0.000 0.415 80 T N 6.019 120.397 114.554 -0.293 0.000 2.949 80 T HA 0.557 4.907 4.350 0.001 0.000 0.300 80 T C -0.455 174.096 174.700 -0.249 0.000 0.988 80 T CA -0.198 61.770 62.100 -0.221 0.000 0.993 80 T CB 0.635 69.417 68.868 -0.143 0.000 0.984 80 T HN 0.351 nan 8.240 nan 0.000 0.442 81 I N 3.496 123.879 120.570 -0.312 0.000 2.331 81 I HA 0.357 4.528 4.170 0.001 0.000 0.292 81 I C 0.792 176.745 176.117 -0.272 0.000 0.998 81 I CA -0.665 60.388 61.300 -0.411 0.000 1.267 81 I CB 1.281 38.983 38.000 -0.496 0.000 1.386 81 I HN 0.574 nan 8.210 nan 0.000 0.476 82 S N 3.164 118.714 115.700 -0.251 0.000 2.541 82 S HA 0.366 4.836 4.470 0.001 0.000 0.283 82 S C 0.237 174.733 174.600 -0.172 0.000 1.196 82 S CA -0.660 57.437 58.200 -0.171 0.000 1.062 82 S CB 1.459 64.582 63.200 -0.129 0.000 1.009 82 S HN 0.661 nan 8.310 nan 0.000 0.502 83 S N 0.791 116.415 115.700 -0.127 0.000 3.386 83 S HA -0.106 4.364 4.470 0.001 0.000 0.403 83 S C 0.183 174.707 174.600 -0.127 0.000 0.893 83 S CA 0.161 58.296 58.200 -0.108 0.000 1.336 83 S CB -1.577 61.571 63.200 -0.087 0.000 0.925 83 S HN 0.839 nan 8.310 nan 0.000 0.589 84 V N 4.031 123.871 119.914 -0.123 0.000 2.540 84 V HA 0.030 4.150 4.120 0.001 0.000 0.297 84 V C 0.910 176.959 176.094 -0.076 0.000 1.024 84 V CA 0.159 62.390 62.300 -0.115 0.000 1.105 84 V CB 0.639 32.410 31.823 -0.087 0.000 0.938 84 V HN 0.551 nan 8.190 nan 0.000 0.482 85 Q N 3.112 122.875 119.800 -0.061 0.000 2.260 85 Q HA 0.469 4.810 4.340 0.001 0.000 0.238 85 Q C 1.296 177.285 176.000 -0.019 0.000 0.948 85 Q CA 0.118 55.900 55.803 -0.034 0.000 0.895 85 Q CB 1.202 29.929 28.738 -0.017 0.000 1.218 85 Q HN 0.770 nan 8.270 nan 0.000 0.470 86 A N 2.029 124.833 122.820 -0.027 0.000 1.940 86 A HA -0.248 4.072 4.320 0.001 0.000 0.219 86 A C 1.487 179.063 177.584 -0.013 0.000 1.176 86 A CA 2.058 54.075 52.037 -0.033 0.000 0.631 86 A CB -0.447 18.525 19.000 -0.046 0.000 0.814 86 A HN 0.823 nan 8.150 nan 0.000 0.446 87 E N -0.503 119.700 120.200 0.004 0.000 2.478 87 E HA -0.105 4.245 4.350 0.001 0.000 0.198 87 E C -0.039 176.596 176.600 0.058 0.000 1.046 87 E CA 0.817 57.231 56.400 0.023 0.000 0.870 87 E CB -0.216 29.500 29.700 0.027 0.000 0.818 87 E HN 0.391 nan 8.360 nan 0.000 0.527 88 D N 0.979 121.426 120.400 0.078 0.000 2.370 88 D HA 0.095 4.736 4.640 0.001 0.000 0.230 88 D C -0.327 176.076 176.300 0.171 0.000 1.143 88 D CA -0.090 54.005 54.000 0.159 0.000 0.834 88 D CB 0.042 40.940 40.800 0.163 0.000 0.944 88 D HN 0.161 nan 8.370 nan 0.000 0.504 89 L N 0.985 122.261 121.223 0.088 0.000 2.418 89 L HA 0.397 4.737 4.340 0.001 0.000 0.274 89 L C -0.126 176.768 176.870 0.040 0.000 1.135 89 L CA 0.314 55.196 54.840 0.069 0.000 0.870 89 L CB 0.291 42.358 42.059 0.013 0.000 1.154 89 L HN 0.030 nan 8.230 nan 0.000 0.462 90 A N 3.944 126.781 122.820 0.028 0.000 2.490 90 A HA 0.557 4.878 4.320 0.001 0.000 0.292 90 A C -1.727 175.776 177.584 -0.136 0.000 1.047 90 A CA -0.185 51.781 52.037 -0.118 0.000 0.632 90 A CB 0.771 19.572 19.000 -0.333 0.000 1.323 90 A HN 0.635 nan 8.150 nan 0.000 0.448 91 V N -0.019 119.796 119.914 -0.166 0.000 2.630 91 V HA 0.804 4.924 4.120 0.001 0.000 0.305 91 V C -1.706 174.223 176.094 -0.275 0.000 1.046 91 V CA -0.586 61.632 62.300 -0.136 0.000 0.934 91 V CB 1.556 33.330 31.823 -0.080 0.000 1.003 91 V HN 0.819 nan 8.190 nan 0.000 0.451 92 Y N 5.757 126.018 120.300 -0.064 0.000 2.345 92 Y HA 0.588 5.138 4.550 0.001 0.000 0.331 92 Y C -0.806 175.154 175.900 0.100 0.000 0.959 92 Y CA -0.367 57.826 58.100 0.154 0.000 1.204 92 Y CB 1.549 40.156 38.460 0.245 0.000 1.135 92 Y HN 0.615 nan 8.280 nan 0.000 0.477 93 Y N 2.303 122.863 120.300 0.434 0.000 2.341 93 Y HA 0.488 5.038 4.550 0.001 0.000 0.337 93 Y C 0.345 176.333 175.900 0.147 0.000 1.014 93 Y CA -1.280 56.978 58.100 0.263 0.000 1.111 93 Y CB 1.103 39.679 38.460 0.193 0.000 1.194 93 Y HN 0.664 nan 8.280 nan 0.000 0.462 94 c N 3.670 122.206 118.600 -0.108 0.000 2.370 94 c HA 0.822 5.393 4.570 0.001 0.000 0.354 94 c C -0.177 173.672 174.090 -0.401 0.000 1.218 94 c CA -1.073 54.886 56.329 -0.617 0.000 2.154 94 c CB 0.492 42.215 42.510 -1.312 0.000 2.391 94 c HN 0.995 nan 8.230 nan 0.000 0.540 95 M N 3.510 122.841 119.600 -0.448 0.000 2.259 95 M HA 0.296 4.777 4.480 0.001 0.000 0.304 95 M C -0.612 175.482 176.300 -0.343 0.000 1.019 95 M CA -0.108 54.824 55.300 -0.614 0.000 0.922 95 M CB 1.703 33.727 32.600 -0.959 0.000 1.600 95 M HN 0.983 nan 8.290 nan 0.000 0.433 96 Q N 2.548 122.174 119.800 -0.289 0.000 2.288 96 Q HA 0.276 4.617 4.340 0.001 0.000 0.254 96 Q C -0.712 175.222 176.000 -0.110 0.000 0.932 96 Q CA 0.347 56.070 55.803 -0.133 0.000 0.902 96 Q CB 1.022 29.711 28.738 -0.081 0.000 1.203 96 Q HN 0.867 nan 8.270 nan 0.000 0.415 97 S N 3.358 119.039 115.700 -0.032 0.000 2.809 97 S HA 0.108 4.579 4.470 0.001 0.000 0.248 97 S C 0.315 174.904 174.600 -0.020 0.000 1.071 97 S CA -0.532 57.571 58.200 -0.162 0.000 1.059 97 S CB -0.045 63.115 63.200 -0.066 0.000 0.923 97 S HN 0.675 nan 8.310 nan 0.000 0.516 98 Y N 2.547 122.827 120.300 -0.032 0.000 2.239 98 Y HA 0.387 4.937 4.550 0.001 0.000 0.293 98 Y C 0.644 176.514 175.900 -0.049 0.000 1.126 98 Y CA 0.708 58.835 58.100 0.045 0.000 1.128 98 Y CB 0.104 38.549 38.460 -0.025 0.000 1.066 98 Y HN 0.331 nan 8.280 nan 0.000 0.516 99 N N 1.886 120.694 118.700 0.180 0.000 2.609 99 N HA 0.224 4.964 4.740 0.001 0.000 0.234 99 N C -0.367 175.101 175.510 -0.069 0.000 1.001 99 N CA 0.050 53.137 53.050 0.062 0.000 0.926 99 N CB 0.081 38.615 38.487 0.080 0.000 1.130 99 N HN 0.309 nan 8.380 nan 0.000 0.510 100 L N 1.052 122.159 121.223 -0.193 0.000 6.519 100 L HA -0.334 4.007 4.340 0.001 0.000 0.053 100 L C -0.365 176.133 176.870 -0.620 0.000 1.992 100 L CA 1.593 56.246 54.840 -0.310 0.000 1.661 100 L CB -1.496 40.577 42.059 0.024 0.000 2.744 100 L HN 0.501 nan 8.230 nan 0.000 1.041 101 F N -0.283 119.695 119.950 0.046 0.000 2.659 101 F HA 0.531 5.058 4.527 0.001 0.000 0.342 101 F C 0.079 175.905 175.800 0.043 0.000 1.168 101 F CA -0.376 57.633 58.000 0.015 0.000 1.003 101 F CB 1.914 40.950 39.000 0.060 0.000 1.267 101 F HN 0.140 nan 8.300 nan 0.000 0.463 102 T N 3.678 118.270 114.554 0.062 0.000 2.840 102 T HA 0.538 4.889 4.350 0.001 0.000 0.287 102 T C -0.640 174.026 174.700 -0.056 0.000 0.991 102 T CA -0.505 61.647 62.100 0.087 0.000 0.964 102 T CB 0.790 69.684 68.868 0.043 0.000 0.954 102 T HN 0.086 nan 8.240 nan 0.000 0.438 103 F N 1.348 121.293 119.950 -0.009 0.000 2.380 103 F HA 0.639 5.166 4.527 0.001 0.000 0.321 103 F C 1.415 177.218 175.800 0.005 0.000 1.103 103 F CA -0.295 57.684 58.000 -0.035 0.000 1.067 103 F CB 0.656 39.611 39.000 -0.075 0.000 1.265 103 F HN 0.664 nan 8.300 nan 0.000 0.517 104 G N -0.301 108.608 108.800 0.181 0.000 2.553 104 G HA2 0.341 4.301 3.960 0.001 0.000 0.278 104 G HA3 0.341 4.301 3.960 0.001 0.000 0.278 104 G C 0.393 175.445 174.900 0.253 0.000 1.349 104 G CA 0.001 45.194 45.100 0.154 0.000 1.037 104 G HN 0.687 nan 8.290 nan 0.000 0.508 105 S N -1.756 114.051 115.700 0.177 0.000 2.540 105 S HA 0.470 4.940 4.470 0.001 0.000 0.218 105 S C 1.105 175.772 174.600 0.113 0.000 0.977 105 S CA 0.670 58.978 58.200 0.181 0.000 0.918 105 S CB -0.338 62.927 63.200 0.108 0.000 0.806 105 S HN 2.364 nan 8.310 nan 0.000 0.496 106 G N -0.028 108.748 108.800 -0.040 0.000 2.712 106 G HA2 0.044 4.004 3.960 0.001 0.000 0.686 106 G HA3 0.044 4.004 3.960 0.001 0.000 0.686 106 G C -0.668 174.120 174.900 -0.187 0.000 1.321 106 G CA -0.491 44.309 45.100 -0.501 0.000 0.813 106 G HN 0.597 nan 8.290 nan 0.000 0.599 107 T N 1.363 115.839 114.554 -0.129 0.000 3.031 107 T HA 0.478 4.828 4.350 0.001 0.000 0.305 107 T C -0.034 174.725 174.700 0.098 0.000 0.985 107 T CA -0.627 61.497 62.100 0.039 0.000 1.008 107 T CB 1.578 70.525 68.868 0.133 0.000 1.005 107 T HN 0.734 nan 8.240 nan 0.000 0.444 108 K N 3.186 123.631 120.400 0.075 0.000 2.227 108 K HA 0.485 4.805 4.320 0.001 0.000 0.280 108 K C -0.622 176.063 176.600 0.142 0.000 1.041 108 K CA -0.825 55.525 56.287 0.106 0.000 0.905 108 K CB 0.616 33.157 32.500 0.068 0.000 1.068 108 K HN 0.310 nan 8.250 nan 0.000 0.470 109 L N 4.936 126.280 121.223 0.203 0.000 2.281 109 L HA 0.219 4.560 4.340 0.001 0.000 0.285 109 L C -0.467 176.477 176.870 0.124 0.000 1.074 109 L CA 0.350 55.294 54.840 0.173 0.000 0.817 109 L CB 0.823 43.042 42.059 0.267 0.000 1.168 109 L HN 0.640 nan 8.230 nan 0.000 0.434 110 E N 5.522 125.782 120.200 0.100 0.000 2.250 110 E HA 0.405 4.755 4.350 0.001 0.000 0.269 110 E C -0.738 175.907 176.600 0.074 0.000 1.018 110 E CA -0.518 55.943 56.400 0.102 0.000 0.873 110 E CB 2.264 32.040 29.700 0.126 0.000 1.134 110 E HN 0.512 nan 8.360 nan 0.000 0.403 111 I N 2.248 122.852 120.570 0.057 0.000 2.382 111 I HA 0.177 4.347 4.170 0.001 0.000 0.285 111 I C 0.190 176.299 176.117 -0.014 0.000 1.007 111 I CA -0.598 60.702 61.300 -0.001 0.000 1.142 111 I CB 1.091 39.056 38.000 -0.058 0.000 1.289 111 I HN 0.112 nan 8.210 nan 0.000 0.453 112 K N 6.167 126.574 120.400 0.012 0.000 2.382 112 K HA 0.354 4.675 4.320 0.001 0.000 0.275 112 K C -0.100 176.395 176.600 -0.176 0.000 1.009 112 K CA -0.049 56.257 56.287 0.031 0.000 0.970 112 K CB 1.250 33.793 32.500 0.072 0.000 0.934 112 K HN 0.539 nan 8.250 nan 0.000 0.479 113 R N 0.100 120.390 120.500 -0.349 0.000 3.121 113 R HA 0.582 4.923 4.340 0.001 0.000 0.242 113 R C -1.281 174.969 176.300 -0.083 0.000 1.402 113 R CA -0.802 55.042 56.100 -0.428 0.000 1.042 113 R CB 1.535 31.240 30.300 -0.992 0.000 1.410 113 R HN 0.688 nan 8.270 nan 0.000 0.494 114 A N 0.806 123.594 122.820 -0.053 0.000 2.303 114 A HA 0.344 4.664 4.320 0.001 0.000 0.317 114 A C -0.972 176.735 177.584 0.205 0.000 1.149 114 A CA -0.532 51.553 52.037 0.079 0.000 0.822 114 A CB 0.521 19.541 19.000 0.034 0.000 1.131 114 A HN 0.608 nan 8.150 nan 0.000 0.493 115 D N 0.336 120.875 120.400 0.232 0.000 2.419 115 D HA 0.430 5.071 4.640 0.001 0.000 0.236 115 D C 0.110 176.505 176.300 0.158 0.000 1.165 115 D CA 1.503 55.634 54.000 0.217 0.000 0.882 115 D CB 0.833 41.653 40.800 0.034 0.000 1.201 115 D HN 0.794 nan 8.370 nan 0.000 0.443 116 A N 0.569 123.485 122.820 0.161 0.000 2.488 116 A HA 0.655 4.975 4.320 0.001 0.000 0.295 116 A C -0.516 177.205 177.584 0.230 0.000 1.045 116 A CA -0.580 51.569 52.037 0.187 0.000 0.703 116 A CB 1.324 20.477 19.000 0.255 0.000 1.271 116 A HN 0.551 nan 8.150 nan 0.000 0.400 117 A N 2.980 125.904 122.820 0.173 0.000 2.386 117 A HA 0.739 5.059 4.320 0.001 0.000 0.248 117 A C -2.552 175.200 177.584 0.279 0.000 1.082 117 A CA -1.065 51.100 52.037 0.214 0.000 0.789 117 A CB -0.398 18.673 19.000 0.118 0.000 1.025 117 A HN 0.513 nan 8.150 nan 0.000 0.490 118 P HA 0.374 nan 4.420 nan 0.000 0.290 118 P C -0.691 176.655 177.300 0.076 0.000 1.275 118 P CA -0.280 62.900 63.100 0.132 0.000 0.841 118 P CB 1.144 32.747 31.700 -0.162 0.000 1.042 119 T N 1.762 116.371 114.554 0.092 0.000 2.729 119 T HA 0.274 4.624 4.350 0.001 0.000 0.296 119 T C 0.208 174.935 174.700 0.045 0.000 0.928 119 T CA -0.203 61.936 62.100 0.065 0.000 1.045 119 T CB -0.052 68.865 68.868 0.082 0.000 0.902 119 T HN 0.047 nan 8.240 nan 0.000 0.500 120 V N 4.014 123.931 119.914 0.004 0.000 2.481 120 V HA 0.602 4.722 4.120 0.001 0.000 0.286 120 V C 0.069 176.145 176.094 -0.030 0.000 1.042 120 V CA -0.638 61.645 62.300 -0.029 0.000 0.928 120 V CB 1.508 33.276 31.823 -0.092 0.000 0.986 120 V HN 1.009 nan 8.190 nan 0.000 0.462 121 S N 5.171 120.857 115.700 -0.024 0.000 2.614 121 S HA 0.710 5.180 4.470 0.001 0.000 0.275 121 S C -0.829 173.555 174.600 -0.359 0.000 1.161 121 S CA -0.444 57.684 58.200 -0.120 0.000 0.969 121 S CB 1.838 65.175 63.200 0.229 0.000 1.059 121 S HN 0.658 nan 8.310 nan 0.000 0.482 122 I N 1.977 122.076 120.570 -0.785 0.000 2.646 122 I HA 0.817 4.987 4.170 0.001 0.000 0.299 122 I C -2.059 173.422 176.117 -1.059 0.000 1.036 122 I CA -0.905 60.021 61.300 -0.623 0.000 1.074 122 I CB 1.223 39.083 38.000 -0.232 0.000 1.258 122 I HN 0.645 nan 8.210 nan 0.000 0.430 123 F N 7.264 127.143 119.950 -0.119 0.000 2.745 123 F HA 0.457 4.984 4.527 0.001 0.000 0.343 123 F C -2.315 173.321 175.800 -0.273 0.000 1.196 123 F CA -1.799 56.067 58.000 -0.224 0.000 1.021 123 F CB 1.260 40.143 39.000 -0.195 0.000 1.297 123 F HN 0.251 nan 8.300 nan 0.000 0.486 124 P HA 0.100 nan 4.420 nan 0.000 0.267 124 P C -2.560 174.630 177.300 -0.184 0.000 1.200 124 P CA -0.974 61.846 63.100 -0.466 0.000 0.772 124 P CB 0.069 31.307 31.700 -0.770 0.000 0.855 125 P HA 0.036 nan 4.420 nan 0.000 0.269 125 P C 0.047 177.263 177.300 -0.139 0.000 1.209 125 P CA 0.043 63.014 63.100 -0.214 0.000 0.776 125 P CB 0.120 31.573 31.700 -0.411 0.000 0.876 126 S N 0.129 115.765 115.700 -0.106 0.000 2.592 126 S HA 0.071 4.541 4.470 0.001 0.000 0.271 126 S C 1.589 176.158 174.600 -0.051 0.000 1.326 126 S CA -0.151 58.009 58.200 -0.067 0.000 1.024 126 S CB 0.662 63.828 63.200 -0.057 0.000 0.921 126 S HN 0.511 nan 8.310 nan 0.000 0.527 127 S N 1.000 116.683 115.700 -0.028 0.000 2.413 127 S HA -0.234 4.236 4.470 0.001 0.000 0.237 127 S C 1.368 175.957 174.600 -0.018 0.000 1.044 127 S CA 2.005 60.197 58.200 -0.013 0.000 1.024 127 S CB -0.601 62.596 63.200 -0.007 0.000 0.829 127 S HN 0.792 nan 8.310 nan 0.000 0.475 128 E N 0.264 120.448 120.200 -0.026 0.000 2.250 128 E HA 0.084 4.435 4.350 0.001 0.000 0.192 128 E C 2.013 178.594 176.600 -0.031 0.000 0.986 128 E CA 0.590 56.975 56.400 -0.025 0.000 0.849 128 E CB -0.196 29.489 29.700 -0.026 0.000 0.797 128 E HN 0.666 nan 8.360 nan 0.000 0.482 129 Q N -0.117 119.656 119.800 -0.045 0.000 2.297 129 Q HA 0.086 4.426 4.340 0.001 0.000 0.203 129 Q C 1.922 177.888 176.000 -0.056 0.000 0.931 129 Q CA 0.165 55.934 55.803 -0.056 0.000 0.885 129 Q CB 0.261 28.952 28.738 -0.079 0.000 0.991 129 Q HN 0.276 nan 8.270 nan 0.000 0.498 130 L N 0.642 121.833 121.223 -0.054 0.000 2.046 130 L HA -0.095 4.246 4.340 0.001 0.000 0.208 130 L C 1.133 177.997 176.870 -0.011 0.000 1.077 130 L CA 1.207 56.026 54.840 -0.035 0.000 0.747 130 L CB -0.208 41.845 42.059 -0.011 0.000 0.896 130 L HN 0.137 nan 8.230 nan 0.000 0.432 131 T N -0.446 114.103 114.554 -0.008 0.000 4.029 131 T HA 0.071 4.422 4.350 0.001 0.000 0.226 131 T C 0.737 175.432 174.700 -0.009 0.000 0.838 131 T CA 0.214 62.312 62.100 -0.003 0.000 0.907 131 T CB -0.176 68.692 68.868 -0.001 0.000 1.296 131 T HN 0.149 nan 8.240 nan 0.000 0.711 132 S N -0.133 115.559 115.700 -0.013 0.000 3.088 132 S HA 0.422 4.892 4.470 0.001 0.000 0.249 132 S C 1.628 176.220 174.600 -0.015 0.000 0.877 132 S CA -0.170 58.020 58.200 -0.015 0.000 1.184 132 S CB 0.590 63.776 63.200 -0.022 0.000 1.170 132 S HN 0.697 nan 8.310 nan 0.000 0.603 133 G N 1.536 110.331 108.800 -0.009 0.000 2.435 133 G HA2 -0.250 3.710 3.960 0.001 0.000 0.245 133 G HA3 -0.250 3.710 3.960 0.001 0.000 0.245 133 G C 0.491 175.383 174.900 -0.013 0.000 1.073 133 G CA 0.106 45.204 45.100 -0.004 0.000 0.638 133 G HN 0.968 nan 8.290 nan 0.000 0.521 134 G N -0.141 108.638 108.800 -0.035 0.000 2.476 134 G HA2 0.773 4.734 3.960 0.001 0.000 0.286 134 G HA3 0.773 4.734 3.960 0.001 0.000 0.286 134 G C -0.222 174.606 174.900 -0.120 0.000 1.177 134 G CA 0.444 45.507 45.100 -0.063 0.000 0.870 134 G HN 1.700 nan 8.290 nan 0.000 0.528 135 A N 0.280 122.996 122.820 -0.174 0.000 2.437 135 A HA 0.735 5.055 4.320 0.001 0.000 0.293 135 A C -0.489 176.916 177.584 -0.300 0.000 1.038 135 A CA -0.507 51.319 52.037 -0.350 0.000 0.708 135 A CB 1.654 20.284 19.000 -0.617 0.000 1.251 135 A HN 0.850 nan 8.150 nan 0.000 0.409 136 S N 1.098 116.621 115.700 -0.294 0.000 2.733 136 S HA 0.512 4.983 4.470 0.001 0.000 0.294 136 S C -0.292 174.192 174.600 -0.193 0.000 1.149 136 S CA -0.479 57.589 58.200 -0.219 0.000 1.034 136 S CB 1.384 64.496 63.200 -0.146 0.000 1.015 136 S HN 0.781 nan 8.310 nan 0.000 0.486 137 V N 3.184 123.001 119.914 -0.162 0.000 2.732 137 V HA 0.541 4.662 4.120 0.001 0.000 0.297 137 V C 0.060 176.255 176.094 0.167 0.000 1.060 137 V CA -0.536 61.806 62.300 0.069 0.000 1.038 137 V CB 1.227 33.239 31.823 0.315 0.000 1.003 137 V HN 0.614 nan 8.190 nan 0.000 0.481 138 V N 2.461 122.530 119.914 0.258 0.000 2.735 138 V HA 0.437 4.557 4.120 0.001 0.000 0.310 138 V C -0.484 175.687 176.094 0.129 0.000 1.061 138 V CA -0.486 61.901 62.300 0.145 0.000 0.913 138 V CB 1.966 33.676 31.823 -0.189 0.000 1.005 138 V HN 1.022 nan 8.190 nan 0.000 0.428 139 c N 5.439 124.053 118.600 0.022 0.000 2.346 139 c HA 0.691 5.261 4.570 0.001 0.000 0.326 139 c C -0.831 173.221 174.090 -0.063 0.000 1.224 139 c CA -0.617 55.647 56.329 -0.109 0.000 1.408 139 c CB -0.065 42.271 42.510 -0.291 0.000 2.089 139 c HN 0.670 nan 8.230 nan 0.000 0.456 140 F N 6.425 126.455 119.950 0.133 0.000 2.385 140 F HA 0.504 5.032 4.527 0.001 0.000 0.360 140 F C 0.201 175.998 175.800 -0.006 0.000 1.122 140 F CA -0.931 57.123 58.000 0.090 0.000 1.090 140 F CB 0.963 40.080 39.000 0.195 0.000 1.150 140 F HN 0.230 nan 8.300 nan 0.000 0.472 141 L N 5.022 126.316 121.223 0.119 0.000 2.283 141 L HA 0.376 4.716 4.340 0.001 0.000 0.281 141 L C -0.486 176.422 176.870 0.063 0.000 1.033 141 L CA -0.212 54.578 54.840 -0.083 0.000 0.848 141 L CB 0.642 42.469 42.059 -0.388 0.000 1.226 141 L HN 0.495 nan 8.230 nan 0.000 0.429 142 N N 2.791 121.582 118.700 0.153 0.000 2.321 142 N HA 0.279 5.019 4.740 0.001 0.000 0.299 142 N C -0.250 175.450 175.510 0.318 0.000 1.048 142 N CA -0.507 52.690 53.050 0.245 0.000 0.836 142 N CB 1.707 40.275 38.487 0.134 0.000 1.269 142 N HN 0.429 nan 8.380 nan 0.000 0.486 143 N N 0.880 119.766 118.700 0.311 0.000 2.614 143 N HA -0.239 4.502 4.740 0.001 0.000 0.276 143 N C -1.338 174.376 175.510 0.340 0.000 1.119 143 N CA 0.569 53.756 53.050 0.229 0.000 0.742 143 N CB -1.141 37.418 38.487 0.122 0.000 0.900 143 N HN 0.415 nan 8.380 nan 0.000 0.549 144 F N -0.166 119.919 119.950 0.225 0.000 2.629 144 F HA 0.833 5.361 4.527 0.001 0.000 0.316 144 F C -0.867 175.216 175.800 0.473 0.000 1.081 144 F CA -1.348 56.840 58.000 0.314 0.000 0.954 144 F CB 1.315 40.497 39.000 0.303 0.000 1.337 144 F HN 0.063 nan 8.300 nan 0.000 0.474 145 Y N 1.700 122.207 120.300 0.346 0.000 2.565 145 Y HA 0.557 5.107 4.550 0.001 0.000 0.330 145 Y C -3.106 173.010 175.900 0.359 0.000 1.150 145 Y CA -2.081 56.179 58.100 0.268 0.000 1.055 145 Y CB 2.373 40.926 38.460 0.156 0.000 1.337 145 Y HN 0.586 nan 8.280 nan 0.000 0.457 146 P HA 0.066 nan 4.420 nan 0.000 0.274 146 P C -0.092 177.090 177.300 -0.197 0.000 1.260 146 P CA -0.036 62.547 63.100 -0.862 0.000 0.793 146 P CB 1.320 32.665 31.700 -0.591 0.000 1.048 147 K N 0.176 120.320 120.400 -0.427 0.000 2.026 147 K HA -0.173 4.147 4.320 0.001 0.000 0.208 147 K C 0.441 176.980 176.600 -0.101 0.000 1.048 147 K CA 1.242 57.170 56.287 -0.598 0.000 0.929 147 K CB -0.675 31.118 32.500 -1.179 0.000 0.713 147 K HN 0.437 nan 8.250 nan 0.000 0.439 148 D N 1.197 121.505 120.400 -0.153 0.000 2.402 148 D HA 0.005 4.646 4.640 0.001 0.000 0.268 148 D C -0.805 175.536 176.300 0.069 0.000 1.294 148 D CA 0.542 54.504 54.000 -0.064 0.000 0.945 148 D CB -0.077 40.673 40.800 -0.083 0.000 1.112 148 D HN 0.225 nan 8.370 nan 0.000 0.517 149 I N 3.257 123.933 120.570 0.176 0.000 2.752 149 I HA 0.322 4.492 4.170 0.001 0.000 0.295 149 I C -1.375 174.816 176.117 0.123 0.000 1.219 149 I CA -0.859 60.473 61.300 0.054 0.000 1.030 149 I CB 1.624 39.555 38.000 -0.116 0.000 1.259 149 I HN 0.256 nan 8.210 nan 0.000 0.423 150 N N 6.118 124.824 118.700 0.010 0.000 2.321 150 N HA 0.516 5.257 4.740 0.001 0.000 0.299 150 N C -1.234 174.249 175.510 -0.046 0.000 1.048 150 N CA -0.431 52.638 53.050 0.031 0.000 0.836 150 N CB 2.749 41.257 38.487 0.035 0.000 1.269 150 N HN 0.325 nan 8.380 nan 0.000 0.486 151 V N -0.241 119.652 119.914 -0.035 0.000 2.349 151 V HA 0.414 4.534 4.120 0.001 0.000 0.284 151 V C -0.061 176.010 176.094 -0.038 0.000 1.014 151 V CA -1.047 61.190 62.300 -0.105 0.000 0.826 151 V CB 0.537 32.249 31.823 -0.184 0.000 1.009 151 V HN 0.560 nan 8.190 nan 0.000 0.431 152 K N 3.138 123.510 120.400 -0.048 0.000 2.276 152 K HA 0.496 4.817 4.320 0.001 0.000 0.283 152 K C -1.017 175.565 176.600 -0.031 0.000 1.044 152 K CA -0.448 55.849 56.287 0.017 0.000 0.944 152 K CB 0.874 33.389 32.500 0.025 0.000 1.012 152 K HN 0.631 nan 8.250 nan 0.000 0.472 153 W N 2.204 123.494 121.300 -0.017 0.000 2.303 153 W HA 0.299 4.959 4.660 0.001 0.000 0.334 153 W C -0.035 176.463 176.519 -0.035 0.000 1.197 153 W CA -0.320 57.017 57.345 -0.013 0.000 1.262 153 W CB 1.163 30.626 29.460 0.006 0.000 1.153 153 W HN 0.445 nan 8.180 nan 0.000 0.596 154 K N 3.166 123.683 120.400 0.196 0.000 2.613 154 K HA 0.412 4.732 4.320 0.001 0.000 0.248 154 K C -1.178 175.415 176.600 -0.012 0.000 0.959 154 K CA -0.471 55.849 56.287 0.056 0.000 0.855 154 K CB 1.154 33.650 32.500 -0.007 0.000 1.143 154 K HN 0.313 nan 8.250 nan 0.000 0.437 155 I N 2.992 123.506 120.570 -0.093 0.000 2.339 155 I HA 0.117 4.288 4.170 0.001 0.000 0.290 155 I C -0.196 175.750 176.117 -0.285 0.000 0.994 155 I CA -0.246 60.886 61.300 -0.280 0.000 1.191 155 I CB 1.480 39.293 38.000 -0.312 0.000 1.343 155 I HN 0.704 nan 8.210 nan 0.000 0.458 156 D N 5.191 125.406 120.400 -0.307 0.000 2.911 156 D HA -0.203 4.437 4.640 0.001 0.000 0.227 156 D C 1.095 177.316 176.300 -0.131 0.000 1.164 156 D CA 1.745 55.631 54.000 -0.189 0.000 0.782 156 D CB -0.919 39.811 40.800 -0.117 0.000 1.094 156 D HN 1.115 nan 8.370 nan 0.000 0.425 157 G N -1.485 107.238 108.800 -0.127 0.000 2.176 157 G HA2 -0.236 3.724 3.960 0.001 0.000 0.253 157 G HA3 -0.236 3.724 3.960 0.001 0.000 0.253 157 G C 0.180 175.039 174.900 -0.069 0.000 0.979 157 G CA 0.691 45.741 45.100 -0.084 0.000 0.641 157 G HN 1.253 nan 8.290 nan 0.000 0.530 158 S N -0.484 115.164 115.700 -0.086 0.000 2.557 158 S HA 0.687 5.157 4.470 0.001 0.000 0.291 158 S C -0.360 174.199 174.600 -0.069 0.000 1.116 158 S CA -0.358 57.800 58.200 -0.071 0.000 0.992 158 S CB 2.772 65.927 63.200 -0.076 0.000 1.028 158 S HN 0.524 nan 8.310 nan 0.000 0.484 159 E N 0.704 120.885 120.200 -0.032 0.000 2.485 159 E HA 0.114 4.464 4.350 0.001 0.000 0.266 159 E C -0.087 176.501 176.600 -0.019 0.000 1.090 159 E CA 0.301 56.702 56.400 0.001 0.000 0.987 159 E CB 0.449 30.157 29.700 0.013 0.000 0.974 159 E HN 0.572 nan 8.360 nan 0.000 0.455 160 R N 1.158 121.669 120.500 0.019 0.000 2.673 160 R HA 0.192 4.532 4.340 0.001 0.000 0.281 160 R C -0.586 175.723 176.300 0.013 0.000 0.991 160 R CA -0.113 55.978 56.100 -0.015 0.000 0.896 160 R CB 1.157 31.423 30.300 -0.057 0.000 1.201 160 R HN 0.597 nan 8.270 nan 0.000 0.457 161 Q N 1.194 120.992 119.800 -0.003 0.000 2.254 161 Q HA 0.232 4.573 4.340 0.001 0.000 0.259 161 Q C -0.458 175.534 176.000 -0.013 0.000 0.815 161 Q CA -0.112 55.698 55.803 0.011 0.000 0.961 161 Q CB 0.778 29.531 28.738 0.024 0.000 1.140 161 Q HN 0.622 nan 8.270 nan 0.000 0.502 162 N N 0.939 119.624 118.700 -0.025 0.000 2.416 162 N HA 0.179 4.919 4.740 0.001 0.000 0.271 162 N C -0.104 175.375 175.510 -0.051 0.000 1.245 162 N CA 0.734 53.767 53.050 -0.028 0.000 0.940 162 N CB 0.209 38.683 38.487 -0.022 0.000 1.175 162 N HN 0.381 nan 8.380 nan 0.000 0.483 163 G N 1.904 110.676 108.800 -0.046 0.000 2.370 163 G HA2 -0.185 3.775 3.960 0.001 0.000 0.268 163 G HA3 -0.185 3.775 3.960 0.001 0.000 0.268 163 G C -0.539 174.293 174.900 -0.113 0.000 1.122 163 G CA -0.134 44.927 45.100 -0.065 0.000 0.963 163 G HN 0.488 nan 8.290 nan 0.000 0.500 164 V N 0.627 120.489 119.914 -0.086 0.000 2.769 164 V HA 0.829 4.949 4.120 0.001 0.000 0.312 164 V C 0.453 176.540 176.094 -0.011 0.000 1.061 164 V CA -0.951 61.291 62.300 -0.098 0.000 0.931 164 V CB 2.213 33.993 31.823 -0.072 0.000 1.010 164 V HN 0.405 nan 8.190 nan 0.000 0.433 165 L N 3.622 124.852 121.223 0.011 0.000 2.385 165 L HA 0.600 4.941 4.340 0.001 0.000 0.273 165 L C -0.610 176.313 176.870 0.089 0.000 0.990 165 L CA -0.522 54.350 54.840 0.053 0.000 0.821 165 L CB 2.169 44.249 42.059 0.035 0.000 1.279 165 L HN 0.566 nan 8.230 nan 0.000 0.412 166 N N 1.210 119.983 118.700 0.122 0.000 2.430 166 N HA 0.574 5.315 4.740 0.001 0.000 0.298 166 N C -0.998 174.610 175.510 0.164 0.000 1.130 166 N CA -0.393 52.729 53.050 0.121 0.000 0.894 166 N CB 2.224 40.835 38.487 0.206 0.000 1.209 166 N HN 0.465 nan 8.380 nan 0.000 0.503 167 S N 0.994 116.753 115.700 0.099 0.000 2.652 167 S HA 0.359 4.829 4.470 0.001 0.000 0.273 167 S C -1.705 172.980 174.600 0.142 0.000 1.172 167 S CA -0.769 57.538 58.200 0.178 0.000 1.009 167 S CB 0.379 63.657 63.200 0.130 0.000 1.094 167 S HN 0.422 nan 8.310 nan 0.000 0.471 168 W N 2.620 123.998 121.300 0.130 0.000 2.516 168 W HA 0.426 5.087 4.660 0.001 0.000 0.343 168 W C 0.727 177.339 176.519 0.155 0.000 1.094 168 W CA -0.561 56.879 57.345 0.159 0.000 1.250 168 W CB 2.168 31.703 29.460 0.125 0.000 1.308 168 W HN 0.553 nan 8.180 nan 0.000 0.588 169 T N 1.654 116.449 114.554 0.402 0.000 2.862 169 T HA 0.129 4.479 4.350 0.001 0.000 0.276 169 T C -0.411 174.479 174.700 0.317 0.000 0.974 169 T CA -0.428 61.835 62.100 0.273 0.000 0.966 169 T CB 0.623 69.599 68.868 0.181 0.000 1.072 169 T HN 0.186 nan 8.240 nan 0.000 0.538 170 D N 2.209 122.718 120.400 0.183 0.000 2.256 170 D HA 0.130 4.770 4.640 0.001 0.000 0.250 170 D C 0.169 176.462 176.300 -0.011 0.000 1.093 170 D CA -0.066 54.013 54.000 0.131 0.000 0.882 170 D CB 0.970 41.819 40.800 0.082 0.000 1.185 170 D HN 0.493 nan 8.370 nan 0.000 0.437 171 Q N 1.587 121.265 119.800 -0.202 0.000 2.549 171 Q HA -0.143 4.197 4.340 0.001 0.000 0.347 171 Q C -0.105 175.755 176.000 -0.234 0.000 1.081 171 Q CA 0.601 56.104 55.803 -0.499 0.000 1.093 171 Q CB 0.439 28.882 28.738 -0.493 0.000 1.067 171 Q HN 0.340 nan 8.270 nan 0.000 0.398 172 D N 1.680 121.950 120.400 -0.216 0.000 2.434 172 D HA -0.061 4.579 4.640 0.001 0.000 0.252 172 D C 1.051 177.299 176.300 -0.088 0.000 1.185 172 D CA 0.467 54.399 54.000 -0.113 0.000 0.886 172 D CB 0.893 41.637 40.800 -0.093 0.000 1.148 172 D HN 0.714 nan 8.370 nan 0.000 0.483 173 S N 4.329 119.997 115.700 -0.054 0.000 2.372 173 S HA -0.253 4.217 4.470 0.001 0.000 0.227 173 S C 1.438 176.018 174.600 -0.034 0.000 1.044 173 S CA 1.129 59.308 58.200 -0.034 0.000 1.050 173 S CB -0.055 63.134 63.200 -0.018 0.000 0.901 173 S HN 0.542 nan 8.310 nan 0.000 0.447 174 K N 0.165 120.544 120.400 -0.035 0.000 2.361 174 K HA 0.193 4.514 4.320 0.001 0.000 0.196 174 K C 1.339 177.914 176.600 -0.042 0.000 1.039 174 K CA 0.877 57.146 56.287 -0.030 0.000 1.001 174 K CB 0.102 32.589 32.500 -0.022 0.000 0.795 174 K HN 0.434 nan 8.250 nan 0.000 0.495 175 D N -0.903 119.461 120.400 -0.060 0.000 2.448 175 D HA 0.065 4.706 4.640 0.001 0.000 0.256 175 D C -0.507 175.725 176.300 -0.113 0.000 1.108 175 D CA 0.305 54.262 54.000 -0.071 0.000 0.848 175 D CB 0.862 41.630 40.800 -0.053 0.000 1.281 175 D HN -0.144 nan 8.370 nan 0.000 0.509 176 S N 0.129 115.741 115.700 -0.148 0.000 3.695 176 S HA -0.139 4.331 4.470 0.001 0.000 0.310 176 S C 0.018 174.449 174.600 -0.283 0.000 1.166 176 S CA 1.028 59.097 58.200 -0.219 0.000 0.882 176 S CB -1.759 61.305 63.200 -0.226 0.000 0.949 176 S HN 0.385 nan 8.310 nan 0.000 0.540 177 T N 0.439 114.839 114.554 -0.256 0.000 2.881 177 T HA 0.635 4.985 4.350 0.001 0.000 0.290 177 T C -0.688 173.857 174.700 -0.258 0.000 1.000 177 T CA -0.414 61.572 62.100 -0.190 0.000 0.978 177 T CB 0.714 69.548 68.868 -0.057 0.000 0.997 177 T HN 0.193 nan 8.240 nan 0.000 0.443 178 Y N 1.915 122.099 120.300 -0.195 0.000 2.307 178 Y HA 0.608 5.159 4.550 0.001 0.000 0.324 178 Y C 1.089 176.792 175.900 -0.327 0.000 1.238 178 Y CA -0.196 57.726 58.100 -0.298 0.000 1.280 178 Y CB 1.480 39.671 38.460 -0.448 0.000 1.248 178 Y HN 0.542 nan 8.280 nan 0.000 0.508 179 S N 2.330 118.153 115.700 0.205 0.000 2.564 179 S HA 0.778 5.248 4.470 0.001 0.000 0.274 179 S C -1.192 173.603 174.600 0.324 0.000 1.124 179 S CA -0.936 57.514 58.200 0.417 0.000 0.869 179 S CB 1.882 65.209 63.200 0.211 0.000 1.105 179 S HN 0.584 nan 8.310 nan 0.000 0.472 180 M N 0.064 119.782 119.600 0.197 0.000 2.578 180 M HA 0.799 5.280 4.480 0.001 0.000 0.276 180 M C -1.050 175.198 176.300 -0.087 0.000 1.245 180 M CA -0.555 54.645 55.300 -0.168 0.000 0.871 180 M CB 1.675 33.690 32.600 -0.973 0.000 1.722 180 M HN 0.477 nan 8.290 nan 0.000 0.473 181 S N 0.441 116.113 115.700 -0.047 0.000 2.568 181 S HA 0.947 5.418 4.470 0.001 0.000 0.302 181 S C -0.848 173.761 174.600 0.016 0.000 1.082 181 S CA -0.651 57.615 58.200 0.110 0.000 1.009 181 S CB 1.697 65.081 63.200 0.307 0.000 1.069 181 S HN 0.810 nan 8.310 nan 0.000 0.500 182 S N 1.358 117.105 115.700 0.079 0.000 2.561 182 S HA 0.696 5.167 4.470 0.001 0.000 0.303 182 S C -1.023 173.747 174.600 0.283 0.000 1.110 182 S CA -0.735 57.587 58.200 0.204 0.000 1.034 182 S CB 1.674 65.074 63.200 0.334 0.000 1.010 182 S HN 0.829 nan 8.310 nan 0.000 0.482 183 T N 2.859 117.502 114.554 0.149 0.000 2.815 183 T HA 0.445 4.795 4.350 0.001 0.000 0.289 183 T C -0.758 173.828 174.700 -0.190 0.000 1.000 183 T CA -0.520 61.587 62.100 0.013 0.000 0.958 183 T CB 1.009 69.868 68.868 -0.015 0.000 0.944 183 T HN 0.407 nan 8.240 nan 0.000 0.442 184 L N 3.425 124.354 121.223 -0.490 0.000 2.257 184 L HA 0.559 4.900 4.340 0.001 0.000 0.290 184 L C -0.150 176.516 176.870 -0.340 0.000 1.044 184 L CA 0.240 54.716 54.840 -0.608 0.000 0.810 184 L CB 1.010 42.371 42.059 -1.163 0.000 1.193 184 L HN 0.587 nan 8.230 nan 0.000 0.425 185 T N 6.717 121.139 114.554 -0.220 0.000 2.910 185 T HA 0.455 4.805 4.350 0.001 0.000 0.323 185 T C 0.533 175.170 174.700 -0.106 0.000 1.091 185 T CA -0.277 61.733 62.100 -0.149 0.000 0.960 185 T CB 0.050 68.856 68.868 -0.103 0.000 1.024 185 T HN 0.438 nan 8.240 nan 0.000 0.509 186 L N 1.856 123.029 121.223 -0.083 0.000 2.718 186 L HA 0.722 5.063 4.340 0.001 0.000 0.147 186 L C 1.058 177.929 176.870 0.003 0.000 1.748 186 L CA -0.406 54.440 54.840 0.009 0.000 2.748 186 L CB -0.047 42.094 42.059 0.138 0.000 2.984 186 L HN 0.410 nan 8.230 nan 0.000 0.700 187 T N -2.300 112.293 114.554 0.063 0.000 2.886 187 T HA 0.156 4.507 4.350 0.001 0.000 0.330 187 T C 0.250 175.020 174.700 0.117 0.000 1.488 187 T CA -0.680 61.445 62.100 0.043 0.000 1.054 187 T CB 1.356 70.244 68.868 0.034 0.000 1.348 187 T HN 0.500 nan 8.240 nan 0.000 0.489 188 K N 1.353 121.803 120.400 0.083 0.000 2.034 188 K HA -0.225 4.095 4.320 0.001 0.000 0.214 188 K C 1.333 178.017 176.600 0.141 0.000 1.051 188 K CA 2.661 59.034 56.287 0.144 0.000 0.931 188 K CB -0.343 32.205 32.500 0.080 0.000 0.715 188 K HN 0.625 nan 8.250 nan 0.000 0.446 189 D N 0.433 120.882 120.400 0.082 0.000 2.137 189 D HA -0.182 4.458 4.640 0.001 0.000 0.189 189 D C 1.634 177.977 176.300 0.070 0.000 0.998 189 D CA 1.786 55.821 54.000 0.058 0.000 0.839 189 D CB -0.048 40.774 40.800 0.037 0.000 0.962 189 D HN 0.329 nan 8.370 nan 0.000 0.446 190 E N -1.757 118.501 120.200 0.095 0.000 2.338 190 E HA -0.151 4.199 4.350 0.001 0.000 0.197 190 E C 1.481 178.204 176.600 0.205 0.000 1.007 190 E CA 0.353 56.825 56.400 0.121 0.000 0.849 190 E CB 0.029 29.800 29.700 0.119 0.000 0.774 190 E HN 0.519 nan 8.360 nan 0.000 0.506 191 Y N 0.827 121.179 120.300 0.086 0.000 2.314 191 Y HA 0.061 4.611 4.550 0.001 0.000 0.294 191 Y C 1.822 177.811 175.900 0.149 0.000 1.139 191 Y CA 0.576 58.764 58.100 0.147 0.000 1.162 191 Y CB 0.290 38.786 38.460 0.061 0.000 1.121 191 Y HN -0.163 nan 8.280 nan 0.000 0.529 192 E N 0.931 121.137 120.200 0.010 0.000 2.339 192 E HA -0.292 4.058 4.350 0.001 0.000 0.201 192 E C 1.935 178.458 176.600 -0.127 0.000 1.015 192 E CA 0.771 57.111 56.400 -0.100 0.000 0.841 192 E CB -0.159 29.549 29.700 0.014 0.000 0.754 192 E HN 0.563 nan 8.360 nan 0.000 0.508 193 R N 1.102 121.525 120.500 -0.128 0.000 0.619 193 R HA 0.045 4.386 4.340 0.001 0.000 0.051 193 R C 0.396 176.566 176.300 -0.216 0.000 0.553 193 R CA 0.890 56.855 56.100 -0.225 0.000 2.162 193 R CB -1.637 28.437 30.300 -0.378 0.000 0.537 193 R HN 0.281 nan 8.270 nan 0.000 0.796 194 H N 0.202 119.215 119.070 -0.094 0.000 3.183 194 H HA -0.078 4.478 4.556 0.001 0.000 0.306 194 H C 0.361 175.529 175.328 -0.267 0.000 0.976 194 H CA 0.898 56.840 56.048 -0.176 0.000 1.315 194 H CB 0.428 30.066 29.762 -0.207 0.000 1.197 194 H HN 0.614 nan 8.280 nan 0.000 0.592 195 N N 0.026 118.612 118.700 -0.189 0.000 2.460 195 N HA 0.012 4.752 4.740 0.001 0.000 0.193 195 N C 0.096 175.431 175.510 -0.292 0.000 1.080 195 N CA 0.290 53.229 53.050 -0.185 0.000 0.869 195 N CB 0.636 39.070 38.487 -0.088 0.000 1.201 195 N HN 0.382 nan 8.380 nan 0.000 0.457 196 S N 0.407 115.873 115.700 -0.389 0.000 2.475 196 S HA 0.388 4.858 4.470 0.001 0.000 0.281 196 S C -1.301 172.946 174.600 -0.588 0.000 1.198 196 S CA -0.298 57.691 58.200 -0.352 0.000 1.063 196 S CB 0.070 63.144 63.200 -0.209 0.000 0.972 196 S HN 0.088 nan 8.310 nan 0.000 0.486 197 Y N 2.209 122.257 120.300 -0.419 0.000 2.326 197 Y HA 0.488 5.038 4.550 0.001 0.000 0.331 197 Y C 0.640 176.447 175.900 -0.155 0.000 0.962 197 Y CA -0.560 57.367 58.100 -0.288 0.000 1.167 197 Y CB 1.977 40.141 38.460 -0.493 0.000 1.148 197 Y HN 0.558 nan 8.280 nan 0.000 0.463 198 T N 2.072 116.683 114.554 0.095 0.000 2.883 198 T HA 0.616 4.967 4.350 0.001 0.000 0.296 198 T C -1.542 173.068 174.700 -0.149 0.000 1.117 198 T CA -0.445 61.649 62.100 -0.010 0.000 1.006 198 T CB 1.088 69.926 68.868 -0.050 0.000 1.191 198 T HN 0.668 nan 8.240 nan 0.000 0.508 199 c N 3.099 121.541 118.600 -0.263 0.000 2.322 199 c HA 0.637 5.207 4.570 0.001 0.000 0.324 199 c C -0.047 173.869 174.090 -0.291 0.000 1.249 199 c CA -0.542 55.511 56.329 -0.460 0.000 1.453 199 c CB 0.365 42.559 42.510 -0.525 0.000 2.145 199 c HN 0.926 nan 8.230 nan 0.000 0.466 200 E N 1.600 121.638 120.200 -0.270 0.000 2.212 200 E HA 0.711 5.062 4.350 0.001 0.000 0.270 200 E C -0.664 175.826 176.600 -0.182 0.000 0.956 200 E CA -0.372 55.925 56.400 -0.171 0.000 0.825 200 E CB 1.947 31.581 29.700 -0.110 0.000 1.167 200 E HN 0.737 nan 8.360 nan 0.000 0.400 201 A N 1.785 124.525 122.820 -0.133 0.000 2.569 201 A HA 0.370 4.690 4.320 0.001 0.000 0.282 201 A C -0.546 176.994 177.584 -0.073 0.000 1.165 201 A CA -0.775 51.178 52.037 -0.140 0.000 0.747 201 A CB 0.675 19.569 19.000 -0.178 0.000 1.215 201 A HN 0.509 nan 8.150 nan 0.000 0.431 202 T N 0.010 114.530 114.554 -0.056 0.000 2.895 202 T HA 0.793 5.143 4.350 0.001 0.000 0.283 202 T C -0.265 174.456 174.700 0.036 0.000 1.014 202 T CA -0.500 61.605 62.100 0.009 0.000 1.037 202 T CB 1.811 70.686 68.868 0.011 0.000 1.006 202 T HN 0.666 nan 8.240 nan 0.000 0.468 203 H N 0.386 119.461 119.070 0.009 0.000 3.048 203 H HA 0.483 5.039 4.556 0.001 0.000 0.296 203 H C 0.477 175.823 175.328 0.031 0.000 1.508 203 H CA -1.160 54.907 56.048 0.032 0.000 1.250 203 H CB 2.330 32.117 29.762 0.041 0.000 1.896 203 H HN 0.737 nan 8.280 nan 0.000 0.604 204 K N -0.348 120.313 120.400 0.434 0.000 2.400 204 K HA -0.016 4.304 4.320 0.001 0.000 0.194 204 K C 1.033 177.612 176.600 -0.034 0.000 1.033 204 K CA 1.262 57.628 56.287 0.131 0.000 1.021 204 K CB 0.191 32.752 32.500 0.101 0.000 0.808 204 K HN 0.519 nan 8.250 nan 0.000 0.505 205 T N -2.497 111.915 114.554 -0.237 0.000 3.051 205 T HA 0.138 4.488 4.350 0.001 0.000 0.255 205 T C 0.457 175.125 174.700 -0.053 0.000 1.085 205 T CA -0.149 61.807 62.100 -0.240 0.000 1.109 205 T CB 0.130 68.718 68.868 -0.466 0.000 0.921 205 T HN 0.016 nan 8.240 nan 0.000 0.488 206 S N 0.039 115.766 115.700 0.045 0.000 2.536 206 S HA 0.610 5.080 4.470 0.001 0.000 0.298 206 S C 0.161 174.791 174.600 0.050 0.000 1.083 206 S CA -0.825 57.410 58.200 0.058 0.000 0.995 206 S CB 2.155 65.409 63.200 0.089 0.000 1.058 206 S HN 0.209 nan 8.310 nan 0.000 0.488 207 T N 1.044 115.616 114.554 0.030 0.000 3.205 207 T HA 0.175 4.526 4.350 0.001 0.000 0.238 207 T C 0.500 175.210 174.700 0.016 0.000 0.974 207 T CA 0.222 62.335 62.100 0.023 0.000 1.246 207 T CB -0.017 68.860 68.868 0.016 0.000 1.007 207 T HN 0.532 nan 8.240 nan 0.000 0.414 208 S N 3.486 119.192 115.700 0.011 0.000 2.430 208 S HA 0.345 4.815 4.470 0.001 0.000 0.282 208 S C -2.106 172.498 174.600 0.006 0.000 1.186 208 S CA -0.925 57.278 58.200 0.004 0.000 1.060 208 S CB 0.699 63.901 63.200 0.002 0.000 0.966 208 S HN 0.250 nan 8.310 nan 0.000 0.501 209 P HA 0.200 nan 4.420 nan 0.000 0.280 209 P C -0.534 176.758 177.300 -0.014 0.000 1.278 209 P CA -0.392 62.703 63.100 -0.010 0.000 0.787 209 P CB 0.372 32.054 31.700 -0.030 0.000 1.163 210 I N 0.255 120.807 120.570 -0.029 0.000 2.355 210 I HA 0.252 4.422 4.170 0.001 0.000 0.288 210 I C -0.543 175.534 176.117 -0.068 0.000 0.999 210 I CA -0.497 60.781 61.300 -0.036 0.000 1.163 210 I CB 1.109 39.092 38.000 -0.029 0.000 1.316 210 I HN -0.031 nan 8.210 nan 0.000 0.454 211 V N 7.144 127.022 119.914 -0.061 0.000 2.487 211 V HA 0.457 4.577 4.120 0.001 0.000 0.298 211 V C -0.124 175.925 176.094 -0.074 0.000 1.028 211 V CA -0.629 61.624 62.300 -0.078 0.000 0.860 211 V CB 2.356 34.141 31.823 -0.063 0.000 0.991 211 V HN 0.611 nan 8.190 nan 0.000 0.427 212 K N 2.526 122.866 120.400 -0.099 0.000 2.385 212 K HA 0.922 5.243 4.320 0.001 0.000 0.248 212 K C -0.735 175.827 176.600 -0.064 0.000 0.955 212 K CA -0.406 55.831 56.287 -0.082 0.000 0.816 212 K CB 2.354 34.789 32.500 -0.109 0.000 1.250 212 K HN 0.918 nan 8.250 nan 0.000 0.434 213 S N 0.110 115.812 115.700 0.004 0.000 2.615 213 S HA 0.769 5.239 4.470 0.001 0.000 0.268 213 S C -1.579 173.147 174.600 0.210 0.000 1.146 213 S CA -1.164 57.082 58.200 0.077 0.000 0.818 213 S CB 0.714 63.917 63.200 0.004 0.000 1.111 213 S HN 0.595 nan 8.310 nan 0.000 0.465 214 F N -0.667 119.319 119.950 0.060 0.000 2.678 214 F HA 0.667 5.194 4.527 0.001 0.000 0.308 214 F C -1.450 174.438 175.800 0.147 0.000 1.118 214 F CA -0.854 57.192 58.000 0.077 0.000 0.959 214 F CB 1.416 40.451 39.000 0.058 0.000 1.305 214 F HN 0.778 nan 8.300 nan 0.000 0.443 215 N N 3.258 122.025 118.700 0.112 0.000 2.444 215 N HA 0.219 4.959 4.740 0.001 0.000 0.262 215 N C 0.709 176.323 175.510 0.174 0.000 0.974 215 N CA -0.520 52.547 53.050 0.029 0.000 0.933 215 N CB 1.423 39.927 38.487 0.028 0.000 1.137 215 N HN 0.879 nan 8.380 nan 0.000 0.498 216 R N 3.167 123.757 120.500 0.149 0.000 2.097 216 R HA -0.178 4.162 4.340 0.001 0.000 0.236 216 R C 0.991 177.368 176.300 0.129 0.000 1.135 216 R CA 1.782 58.011 56.100 0.216 0.000 0.934 216 R CB -0.431 29.923 30.300 0.090 0.000 0.846 216 R HN 0.601 nan 8.270 nan 0.000 0.431 217 N N 1.267 120.003 118.700 0.060 0.000 2.571 217 N HA -0.111 4.629 4.740 0.001 0.000 0.189 217 N C -0.335 175.202 175.510 0.045 0.000 1.154 217 N CA 0.315 53.387 53.050 0.036 0.000 0.907 217 N CB 0.087 38.575 38.487 0.003 0.000 0.977 217 N HN 0.289 nan 8.380 nan 0.000 0.449 218 E N 0.681 120.920 120.200 0.065 0.000 2.081 218 E HA 0.211 4.562 4.350 0.001 0.000 0.276 218 E C -0.275 176.376 176.600 0.085 0.000 0.950 218 E CA -0.328 56.110 56.400 0.064 0.000 0.776 218 E CB 0.291 30.026 29.700 0.059 0.000 1.094 218 E HN 0.209 nan 8.360 nan 0.000 0.402 219 C N 0.000 119.338 119.300 0.064 0.000 2.653 219 C HA 0.000 4.460 4.460 0.001 0.000 0.325 219 C CA 0.000 59.055 59.018 0.061 0.000 1.963 219 C CB 0.000 27.773 27.740 0.054 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568