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 2jd8_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLSERMLKAL NDQLNRELYS AYLYFAMAAY FEDLGLEGFA NWMKAQAEEE DATA SEQUENCE IGHALRFYNY IYDRNGRVEL DEIPKPPKEW ESPLKAFEAA YEHEKFISKS DATA SEQUENCE IYELAALAEE EKDYSTRAFL EWFINEQVEE EASVKKILDK LKFAKDSPQI DATA SEQUENCE LFMLDKELSA RAPKLPG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.568 32.600 -0.053 0.000 1.302 2 L N 1.217 122.413 121.223 -0.045 0.000 2.329 2 L HA 0.562 4.909 4.340 0.012 0.000 0.279 2 L C 0.220 177.076 176.870 -0.023 0.000 1.014 2 L CA -0.632 54.188 54.840 -0.033 0.000 0.814 2 L CB 2.127 44.148 42.059 -0.063 0.000 1.257 2 L HN 0.018 nan 8.230 nan 0.000 0.424 3 S N 1.059 116.754 115.700 -0.009 0.000 2.558 3 S HA -0.045 4.432 4.470 0.012 0.000 0.287 3 S C 1.162 175.752 174.600 -0.017 0.000 1.321 3 S CA -0.227 57.967 58.200 -0.010 0.000 1.048 3 S CB 0.597 63.795 63.200 -0.003 0.000 0.844 3 S HN 0.618 nan 8.310 nan 0.000 0.512 4 E N 2.032 122.221 120.200 -0.018 0.000 2.160 4 E HA -0.194 4.164 4.350 0.012 0.000 0.195 4 E C 2.126 178.716 176.600 -0.017 0.000 0.991 4 E CA 0.806 57.194 56.400 -0.021 0.000 0.810 4 E CB -0.021 29.668 29.700 -0.018 0.000 0.742 4 E HN 0.453 nan 8.360 nan 0.000 0.466 5 R N 0.166 120.660 120.500 -0.010 0.000 2.073 5 R HA -0.116 4.231 4.340 0.012 0.000 0.234 5 R C 2.335 178.634 176.300 -0.001 0.000 1.134 5 R CA 1.273 57.369 56.100 -0.006 0.000 0.952 5 R CB -0.223 30.075 30.300 -0.004 0.000 0.850 5 R HN 0.141 nan 8.270 nan 0.000 0.433 6 M N 0.706 120.308 119.600 0.004 0.000 2.132 6 M HA -0.131 4.357 4.480 0.012 0.000 0.263 6 M C 1.943 178.255 176.300 0.020 0.000 1.065 6 M CA 1.354 56.667 55.300 0.021 0.000 1.122 6 M CB -0.569 32.050 32.600 0.031 0.000 1.365 6 M HN 0.103 nan 8.290 nan 0.000 0.411 7 L N 0.317 121.536 121.223 -0.007 0.000 1.989 7 L HA -0.196 4.151 4.340 0.012 0.000 0.211 7 L C 2.283 179.138 176.870 -0.025 0.000 1.071 7 L CA 2.303 57.124 54.840 -0.031 0.000 0.749 7 L CB -1.142 40.882 42.059 -0.059 0.000 0.890 7 L HN 0.408 nan 8.230 nan 0.000 0.431 8 K N -0.342 120.045 120.400 -0.022 0.000 2.147 8 K HA -0.070 4.257 4.320 0.012 0.000 0.205 8 K C 1.898 178.487 176.600 -0.018 0.000 1.049 8 K CA 1.515 57.789 56.287 -0.021 0.000 0.936 8 K CB -0.415 32.074 32.500 -0.018 0.000 0.722 8 K HN 0.422 nan 8.250 nan 0.000 0.446 9 A N 0.591 123.407 122.820 -0.008 0.000 1.897 9 A HA -0.020 4.307 4.320 0.012 0.000 0.215 9 A C 2.133 179.707 177.584 -0.016 0.000 1.181 9 A CA 1.281 53.311 52.037 -0.012 0.000 0.620 9 A CB -0.587 18.414 19.000 0.002 0.000 0.821 9 A HN 0.302 nan 8.150 nan 0.000 0.443 10 L N -0.172 121.074 121.223 0.037 0.000 1.989 10 L HA -0.238 4.109 4.340 0.012 0.000 0.211 10 L C 2.470 179.340 176.870 -0.001 0.000 1.071 10 L CA 1.456 56.357 54.840 0.103 0.000 0.749 10 L CB -0.753 41.421 42.059 0.191 0.000 0.890 10 L HN 0.406 nan 8.230 nan 0.000 0.431 11 N N 0.065 118.757 118.700 -0.013 0.000 2.094 11 N HA -0.226 4.521 4.740 0.012 0.000 0.191 11 N C 1.458 176.930 175.510 -0.063 0.000 1.023 11 N CA 1.861 54.892 53.050 -0.031 0.000 0.857 11 N CB -0.346 38.123 38.487 -0.030 0.000 1.013 11 N HN 0.347 nan 8.380 nan 0.000 0.426 12 D N 0.570 120.927 120.400 -0.071 0.000 2.104 12 D HA -0.151 4.496 4.640 0.012 0.000 0.194 12 D C 1.981 178.195 176.300 -0.143 0.000 0.994 12 D CA 0.955 54.910 54.000 -0.076 0.000 0.830 12 D CB -0.349 40.416 40.800 -0.058 0.000 0.959 12 D HN 0.192 nan 8.370 nan 0.000 0.452 13 Q N 0.565 120.202 119.800 -0.272 0.000 2.124 13 Q HA -0.064 4.283 4.340 0.012 0.000 0.202 13 Q C 2.147 177.793 176.000 -0.591 0.000 0.977 13 Q CA 0.805 56.305 55.803 -0.505 0.000 0.850 13 Q CB -0.586 27.677 28.738 -0.792 0.000 0.901 13 Q HN 0.395 nan 8.270 nan 0.000 0.429 14 L N 0.363 121.292 121.223 -0.490 0.000 2.042 14 L HA -0.235 4.112 4.340 0.012 0.000 0.210 14 L C 2.273 179.115 176.870 -0.046 0.000 1.076 14 L CA 1.973 56.689 54.840 -0.207 0.000 0.749 14 L CB -0.509 41.557 42.059 0.011 0.000 0.893 14 L HN 0.409 nan 8.230 nan 0.000 0.432 15 N N 0.254 118.937 118.700 -0.028 0.000 2.106 15 N HA -0.226 4.521 4.740 0.012 0.000 0.188 15 N C 1.930 177.506 175.510 0.110 0.000 1.029 15 N CA 1.404 54.486 53.050 0.052 0.000 0.848 15 N CB -0.069 38.446 38.487 0.048 0.000 1.007 15 N HN 0.384 nan 8.380 nan 0.000 0.423 16 R N 0.575 121.115 120.500 0.067 0.000 2.103 16 R HA -0.110 4.237 4.340 0.012 0.000 0.242 16 R C 1.984 178.429 176.300 0.241 0.000 1.142 16 R CA 1.205 57.409 56.100 0.174 0.000 0.960 16 R CB -0.182 30.149 30.300 0.052 0.000 0.858 16 R HN 0.366 nan 8.270 nan 0.000 0.439 17 E N 0.973 121.252 120.200 0.132 0.000 2.031 17 E HA -0.169 4.188 4.350 0.012 0.000 0.193 17 E C 2.228 178.970 176.600 0.236 0.000 0.994 17 E CA 1.062 57.598 56.400 0.227 0.000 0.800 17 E CB -0.295 29.549 29.700 0.241 0.000 0.752 17 E HN 0.359 nan 8.360 nan 0.000 0.447 18 L N 0.072 121.408 121.223 0.188 0.000 2.042 18 L HA -0.226 4.121 4.340 0.012 0.000 0.210 18 L C 2.654 179.641 176.870 0.195 0.000 1.076 18 L CA 1.505 56.442 54.840 0.161 0.000 0.749 18 L CB -0.615 41.513 42.059 0.115 0.000 0.893 18 L HN 0.152 nan 8.230 nan 0.000 0.432 19 Y N 0.228 120.628 120.300 0.167 0.000 2.224 19 Y HA -0.240 4.317 4.550 0.010 0.000 0.289 19 Y C 2.773 178.778 175.900 0.174 0.000 1.146 19 Y CA 1.526 59.745 58.100 0.198 0.000 1.182 19 Y CB -0.200 38.370 38.460 0.184 0.000 0.983 19 Y HN 0.032 nan 8.280 nan 0.000 0.524 20 S N 0.260 116.027 115.700 0.113 0.000 2.365 20 S HA -0.284 4.193 4.470 0.012 0.000 0.225 20 S C 2.284 176.900 174.600 0.028 0.000 1.039 20 S CA 1.351 59.572 58.200 0.034 0.000 1.033 20 S CB -0.872 62.577 63.200 0.415 0.000 0.887 20 S HN 0.690 nan 8.310 nan 0.000 0.447 21 A N 0.278 123.190 122.820 0.153 0.000 1.883 21 A HA -0.152 4.175 4.320 0.012 0.000 0.217 21 A C 2.011 179.715 177.584 0.200 0.000 1.186 21 A CA 1.737 53.883 52.037 0.183 0.000 0.624 21 A CB -1.032 18.043 19.000 0.126 0.000 0.822 21 A HN 0.572 nan 8.150 nan 0.000 0.444 22 Y N -0.240 120.026 120.300 -0.056 0.000 2.224 22 Y HA -0.116 4.443 4.550 0.015 0.000 0.289 22 Y C 2.088 177.900 175.900 -0.147 0.000 1.146 22 Y CA 1.179 59.267 58.100 -0.021 0.000 1.182 22 Y CB -0.461 37.971 38.460 -0.047 0.000 0.983 22 Y HN 0.285 nan 8.280 nan 0.000 0.524 23 L N -0.957 119.988 121.223 -0.464 0.000 2.056 23 L HA -0.213 4.134 4.340 0.012 0.000 0.207 23 L C 1.871 178.517 176.870 -0.372 0.000 1.078 23 L CA 1.864 56.333 54.840 -0.618 0.000 0.749 23 L CB -1.159 40.294 42.059 -1.011 0.000 0.901 23 L HN 0.136 nan 8.230 nan 0.000 0.433 24 Y N -1.765 118.495 120.300 -0.066 0.000 2.352 24 Y HA -0.198 4.358 4.550 0.011 0.000 0.292 24 Y C 2.290 178.296 175.900 0.176 0.000 1.136 24 Y CA 1.361 59.481 58.100 0.035 0.000 1.227 24 Y CB -0.701 37.783 38.460 0.041 0.000 0.991 24 Y HN 0.245 nan 8.280 nan 0.000 0.545 25 F N 0.408 120.425 119.950 0.111 0.000 2.113 25 F HA -0.096 4.439 4.527 0.014 0.000 0.297 25 F C 2.320 178.156 175.800 0.059 0.000 1.103 25 F CA 0.827 58.888 58.000 0.102 0.000 1.248 25 F CB -0.969 38.103 39.000 0.120 0.000 0.999 25 F HN -0.019 nan 8.300 nan 0.000 0.475 26 A N 0.335 123.123 122.820 -0.053 0.000 1.940 26 A HA -0.245 4.082 4.320 0.012 0.000 0.219 26 A C 2.361 180.041 177.584 0.159 0.000 1.176 26 A CA 2.052 54.036 52.037 -0.088 0.000 0.631 26 A CB -0.815 18.131 19.000 -0.088 0.000 0.814 26 A HN 0.476 nan 8.150 nan 0.000 0.446 27 M N -0.822 118.877 119.600 0.164 0.000 2.132 27 M HA -0.128 4.359 4.480 0.012 0.000 0.263 27 M C 2.578 179.108 176.300 0.383 0.000 1.065 27 M CA 1.270 56.661 55.300 0.152 0.000 1.122 27 M CB -0.446 32.136 32.600 -0.031 0.000 1.365 27 M HN 0.498 nan 8.290 nan 0.000 0.411 28 A N 0.674 123.722 122.820 0.380 0.000 1.892 28 A HA -0.181 4.146 4.320 0.012 0.000 0.218 28 A C 2.361 180.107 177.584 0.270 0.000 1.188 28 A CA 2.257 54.534 52.037 0.401 0.000 0.631 28 A CB -1.116 18.125 19.000 0.401 0.000 0.822 28 A HN 0.520 nan 8.150 nan 0.000 0.447 29 A N -1.668 121.210 122.820 0.097 0.000 1.940 29 A HA -0.127 4.200 4.320 0.012 0.000 0.219 29 A C 2.126 179.763 177.584 0.088 0.000 1.176 29 A CA 1.803 53.851 52.037 0.019 0.000 0.631 29 A CB -0.807 18.116 19.000 -0.129 0.000 0.814 29 A HN 0.838 nan 8.150 nan 0.000 0.446 30 Y N -0.527 119.795 120.300 0.037 0.000 2.114 30 Y HA -0.213 4.336 4.550 -0.002 0.000 0.284 30 Y C 1.880 177.725 175.900 -0.092 0.000 1.143 30 Y CA 1.951 60.032 58.100 -0.031 0.000 1.135 30 Y CB -0.564 37.917 38.460 0.035 0.000 0.980 30 Y HN 0.253 nan 8.280 nan 0.000 0.499 31 F N 0.640 120.564 119.950 -0.044 0.000 2.186 31 F HA -0.087 4.449 4.527 0.015 0.000 0.299 31 F C 2.472 178.221 175.800 -0.085 0.000 1.090 31 F CA 1.739 59.660 58.000 -0.131 0.000 1.307 31 F CB -0.806 38.253 39.000 0.098 0.000 1.019 31 F HN 0.095 nan 8.300 nan 0.000 0.489 32 E N 0.513 120.813 120.200 0.165 0.000 2.085 32 E HA -0.272 4.085 4.350 0.012 0.000 0.194 32 E C 1.739 178.354 176.600 0.025 0.000 0.994 32 E CA 1.724 58.187 56.400 0.104 0.000 0.801 32 E CB -0.318 29.442 29.700 0.100 0.000 0.743 32 E HN 0.412 nan 8.360 nan 0.000 0.453 33 D N -1.269 119.112 120.400 -0.033 0.000 2.218 33 D HA -0.142 4.505 4.640 0.012 0.000 0.204 33 D C 1.374 177.621 176.300 -0.089 0.000 0.976 33 D CA 0.592 54.556 54.000 -0.060 0.000 0.853 33 D CB 0.040 40.797 40.800 -0.072 0.000 0.939 33 D HN 0.159 nan 8.370 nan 0.000 0.481 34 L N -0.334 120.800 121.223 -0.147 0.000 2.552 34 L HA 0.288 4.635 4.340 0.012 0.000 0.227 34 L C 1.972 178.823 176.870 -0.032 0.000 1.146 34 L CA 1.335 56.098 54.840 -0.127 0.000 0.858 34 L CB -0.420 41.510 42.059 -0.216 0.000 0.969 34 L HN 0.362 nan 8.230 nan 0.000 0.451 35 G N -0.703 108.101 108.800 0.006 0.000 2.157 35 G HA2 -0.264 3.704 3.960 0.012 0.000 0.248 35 G HA3 -0.264 3.704 3.960 0.012 0.000 0.248 35 G C 0.421 175.361 174.900 0.067 0.000 0.979 35 G CA 0.106 45.230 45.100 0.039 0.000 0.650 35 G HN 0.265 nan 8.290 nan 0.000 0.529 36 L N 1.094 122.376 121.223 0.099 0.000 2.422 36 L HA 0.331 4.678 4.340 0.012 0.000 0.256 36 L C 1.624 178.604 176.870 0.184 0.000 1.202 36 L CA -0.436 54.495 54.840 0.152 0.000 1.119 36 L CB 0.357 42.505 42.059 0.147 0.000 1.383 36 L HN 0.233 nan 8.230 nan 0.000 0.411 37 E N 1.817 122.086 120.200 0.115 0.000 2.110 37 E HA -0.155 4.203 4.350 0.012 0.000 0.193 37 E C 1.994 178.651 176.600 0.094 0.000 0.988 37 E CA 1.176 57.636 56.400 0.100 0.000 0.804 37 E CB 0.212 29.947 29.700 0.058 0.000 0.745 37 E HN 0.868 nan 8.360 nan 0.000 0.458 38 G N 0.879 109.714 108.800 0.057 0.000 2.480 38 G HA2 -0.262 3.705 3.960 0.012 0.000 0.216 38 G HA3 -0.262 3.705 3.960 0.012 0.000 0.216 38 G C 1.258 176.155 174.900 -0.006 0.000 1.200 38 G CA 0.607 45.699 45.100 -0.013 0.000 0.782 38 G HN 0.143 nan 8.290 nan 0.000 0.554 39 F N 1.899 121.761 119.950 -0.147 0.000 2.091 39 F HA -0.061 4.480 4.527 0.023 0.000 0.299 39 F C 3.127 178.873 175.800 -0.090 0.000 1.103 39 F CA 1.256 59.069 58.000 -0.312 0.000 1.228 39 F CB -0.486 37.967 39.000 -0.912 0.000 0.984 39 F HN 0.248 nan 8.300 nan 0.000 0.477 40 A N 0.078 123.042 122.820 0.240 0.000 1.883 40 A HA -0.248 4.079 4.320 0.012 0.000 0.217 40 A C 2.058 179.801 177.584 0.264 0.000 1.186 40 A CA 2.170 54.395 52.037 0.314 0.000 0.624 40 A CB -0.951 18.215 19.000 0.278 0.000 0.822 40 A HN 0.375 nan 8.150 nan 0.000 0.444 41 N N -1.516 117.298 118.700 0.191 0.000 2.120 41 N HA -0.188 4.560 4.740 0.012 0.000 0.188 41 N C 1.292 176.887 175.510 0.141 0.000 1.024 41 N CA 1.416 54.550 53.050 0.140 0.000 0.852 41 N CB -0.505 38.035 38.487 0.087 0.000 1.003 41 N HN 0.734 nan 8.380 nan 0.000 0.424 42 W N 0.845 122.131 121.300 -0.023 0.000 2.321 42 W HA -0.137 4.533 4.660 0.016 0.000 0.306 42 W C 2.017 178.529 176.519 -0.012 0.000 1.217 42 W CA 1.350 58.666 57.345 -0.047 0.000 1.257 42 W CB -0.057 29.346 29.460 -0.096 0.000 1.145 42 W HN 0.012 nan 8.180 nan 0.000 0.509 43 M N 0.218 120.060 119.600 0.403 0.000 2.156 43 M HA -0.138 4.350 4.480 0.012 0.000 0.264 43 M C 1.833 178.239 176.300 0.177 0.000 1.067 43 M CA 1.681 57.189 55.300 0.347 0.000 1.131 43 M CB -1.279 31.603 32.600 0.471 0.000 1.368 43 M HN 0.014 nan 8.290 nan 0.000 0.416 44 K N 0.310 120.816 120.400 0.178 0.000 2.063 44 K HA -0.109 4.218 4.320 0.012 0.000 0.208 44 K C 2.075 178.642 176.600 -0.055 0.000 1.048 44 K CA 1.649 57.992 56.287 0.094 0.000 0.928 44 K CB -0.339 32.224 32.500 0.106 0.000 0.713 44 K HN 0.295 nan 8.250 nan 0.000 0.442 45 A N 1.089 123.828 122.820 -0.134 0.000 1.933 45 A HA -0.248 4.079 4.320 0.012 0.000 0.218 45 A C 2.179 179.557 177.584 -0.344 0.000 1.175 45 A CA 1.644 53.532 52.037 -0.250 0.000 0.628 45 A CB -0.475 18.320 19.000 -0.341 0.000 0.814 45 A HN 0.249 nan 8.150 nan 0.000 0.444 46 Q N -0.138 119.387 119.800 -0.458 0.000 2.084 46 Q HA -0.017 4.330 4.340 0.012 0.000 0.202 46 Q C 2.051 177.875 176.000 -0.293 0.000 0.978 46 Q CA 2.068 57.541 55.803 -0.550 0.000 0.844 46 Q CB -0.591 27.649 28.738 -0.831 0.000 0.898 46 Q HN 0.556 nan 8.270 nan 0.000 0.426 47 A N 0.343 123.104 122.820 -0.098 0.000 1.902 47 A HA -0.230 4.097 4.320 0.012 0.000 0.217 47 A C 1.948 179.495 177.584 -0.061 0.000 1.181 47 A CA 1.700 53.752 52.037 0.023 0.000 0.623 47 A CB -0.659 18.385 19.000 0.074 0.000 0.818 47 A HN 0.553 nan 8.150 nan 0.000 0.443 48 E N -0.691 119.439 120.200 -0.116 0.000 2.085 48 E HA -0.238 4.119 4.350 0.012 0.000 0.194 48 E C 2.070 178.587 176.600 -0.139 0.000 0.994 48 E CA 1.292 57.619 56.400 -0.121 0.000 0.801 48 E CB -0.133 29.492 29.700 -0.126 0.000 0.743 48 E HN 0.770 nan 8.360 nan 0.000 0.453 49 E N 0.452 120.531 120.200 -0.202 0.000 2.077 49 E HA -0.218 4.139 4.350 0.012 0.000 0.193 49 E C 1.860 178.211 176.600 -0.414 0.000 0.989 49 E CA 0.854 57.084 56.400 -0.284 0.000 0.800 49 E CB 0.206 29.714 29.700 -0.321 0.000 0.746 49 E HN 0.188 nan 8.360 nan 0.000 0.452 50 E N 0.591 120.643 120.200 -0.248 0.000 2.077 50 E HA -0.184 4.173 4.350 0.012 0.000 0.193 50 E C 2.266 178.893 176.600 0.046 0.000 0.989 50 E CA 0.783 57.137 56.400 -0.076 0.000 0.800 50 E CB -0.326 29.464 29.700 0.151 0.000 0.746 50 E HN 0.447 nan 8.360 nan 0.000 0.452 51 I N 1.028 121.609 120.570 0.018 0.000 2.194 51 I HA -0.234 3.943 4.170 0.012 0.000 0.246 51 I C 2.533 178.690 176.117 0.068 0.000 1.093 51 I CA 1.403 62.729 61.300 0.042 0.000 1.355 51 I CB -0.806 37.187 38.000 -0.012 0.000 1.046 51 I HN 0.125 nan 8.210 nan 0.000 0.413 52 G N 0.005 108.814 108.800 0.015 0.000 2.469 52 G HA2 -0.272 3.695 3.960 0.012 0.000 0.219 52 G HA3 -0.272 3.695 3.960 0.012 0.000 0.219 52 G C 1.398 176.443 174.900 0.242 0.000 1.150 52 G CA 1.052 46.187 45.100 0.059 0.000 0.763 52 G HN 0.490 nan 8.290 nan 0.000 0.561 53 H N 0.406 119.640 119.070 0.273 0.000 2.353 53 H HA 0.052 4.615 4.556 0.012 0.000 0.300 53 H C 3.026 178.696 175.328 0.571 0.000 1.090 53 H CA 0.521 56.877 56.048 0.513 0.000 1.327 53 H CB 0.076 30.211 29.762 0.621 0.000 1.383 53 H HN 0.441 nan 8.280 nan 0.000 0.508 54 A N 1.335 124.456 122.820 0.502 0.000 1.883 54 A HA -0.178 4.149 4.320 0.012 0.000 0.217 54 A C 2.401 180.230 177.584 0.408 0.000 1.186 54 A CA 1.343 53.621 52.037 0.403 0.000 0.624 54 A CB -0.933 18.213 19.000 0.244 0.000 0.822 54 A HN 0.301 nan 8.150 nan 0.000 0.444 55 L N -1.291 120.095 121.223 0.272 0.000 2.081 55 L HA -0.259 4.089 4.340 0.012 0.000 0.212 55 L C 2.912 179.958 176.870 0.293 0.000 1.080 55 L CA 1.733 56.690 54.840 0.195 0.000 0.754 55 L CB -0.417 41.676 42.059 0.057 0.000 0.893 55 L HN 0.392 nan 8.230 nan 0.000 0.433 56 R N -1.048 119.645 120.500 0.322 0.000 2.073 56 R HA -0.167 4.180 4.340 0.012 0.000 0.234 56 R C 2.229 178.784 176.300 0.425 0.000 1.134 56 R CA 1.620 57.907 56.100 0.312 0.000 0.952 56 R CB -0.374 30.059 30.300 0.222 0.000 0.850 56 R HN 0.159 nan 8.270 nan 0.000 0.433 57 F N -0.794 119.442 119.950 0.476 0.000 2.134 57 F HA -0.252 4.282 4.527 0.012 0.000 0.299 57 F C 2.263 178.196 175.800 0.221 0.000 1.097 57 F CA 1.503 59.700 58.000 0.328 0.000 1.264 57 F CB -0.635 38.504 39.000 0.231 0.000 1.001 57 F HN 0.056 nan 8.300 nan 0.000 0.479 58 Y N 1.537 122.025 120.300 0.315 0.000 2.081 58 Y HA -0.318 4.239 4.550 0.012 0.000 0.280 58 Y C 2.309 178.341 175.900 0.220 0.000 1.163 58 Y CA 1.944 60.187 58.100 0.237 0.000 1.135 58 Y CB -0.859 37.740 38.460 0.232 0.000 0.970 58 Y HN -0.029 nan 8.280 nan 0.000 0.498 59 N N -0.497 118.499 118.700 0.493 0.000 2.069 59 N HA -0.266 4.481 4.740 0.012 0.000 0.191 59 N C 1.808 177.377 175.510 0.098 0.000 1.031 59 N CA 1.872 55.106 53.050 0.307 0.000 0.852 59 N CB -1.282 37.347 38.487 0.236 0.000 1.018 59 N HN 0.563 nan 8.380 nan 0.000 0.423 60 Y N 1.635 121.868 120.300 -0.112 0.000 2.128 60 Y HA -0.127 4.430 4.550 0.012 0.000 0.284 60 Y C 2.254 177.974 175.900 -0.301 0.000 1.154 60 Y CA 1.364 59.245 58.100 -0.364 0.000 1.149 60 Y CB -0.502 37.296 38.460 -1.104 0.000 0.976 60 Y HN 0.001 nan 8.280 nan 0.000 0.505 61 I N -1.183 119.179 120.570 -0.348 0.000 2.179 61 I HA -0.369 3.808 4.170 0.012 0.000 0.242 61 I C 1.875 177.653 176.117 -0.565 0.000 1.088 61 I CA 1.599 62.608 61.300 -0.485 0.000 1.357 61 I CB -0.592 37.156 38.000 -0.420 0.000 1.051 61 I HN 0.179 nan 8.210 nan 0.000 0.409 62 Y N 0.892 121.003 120.300 -0.316 0.000 2.293 62 Y HA -0.249 4.308 4.550 0.012 0.000 0.291 62 Y C 2.284 178.047 175.900 -0.229 0.000 1.137 62 Y CA 1.281 59.225 58.100 -0.261 0.000 1.202 62 Y CB -0.566 37.745 38.460 -0.249 0.000 0.990 62 Y HN 0.193 nan 8.280 nan 0.000 0.537 63 D N -0.420 119.895 120.400 -0.142 0.000 2.182 63 D HA -0.125 4.522 4.640 0.012 0.000 0.201 63 D C 1.673 177.825 176.300 -0.246 0.000 0.986 63 D CA 1.063 54.961 54.000 -0.170 0.000 0.847 63 D CB -0.056 40.637 40.800 -0.179 0.000 0.942 63 D HN 0.163 nan 8.370 nan 0.000 0.467 64 R N 0.276 120.532 120.500 -0.407 0.000 2.359 64 R HA 0.103 4.450 4.340 0.012 0.000 0.231 64 R C 0.175 176.332 176.300 -0.239 0.000 0.913 64 R CA -0.227 55.658 56.100 -0.359 0.000 1.075 64 R CB -0.661 29.319 30.300 -0.533 0.000 1.087 64 R HN 0.037 nan 8.270 nan 0.000 0.515 65 N N -0.230 118.348 118.700 -0.203 0.000 2.815 65 N HA -0.130 4.618 4.740 0.012 0.000 0.248 65 N C -0.144 175.255 175.510 -0.186 0.000 1.110 65 N CA 0.959 53.927 53.050 -0.136 0.000 0.699 65 N CB -0.944 37.489 38.487 -0.090 0.000 1.040 65 N HN 0.448 nan 8.380 nan 0.000 0.555 66 G N -0.180 108.428 108.800 -0.320 0.000 2.568 66 G HA2 0.666 4.633 3.960 0.012 0.000 0.293 66 G HA3 0.666 4.633 3.960 0.012 0.000 0.293 66 G C -0.591 173.994 174.900 -0.525 0.000 1.347 66 G CA -0.491 44.389 45.100 -0.366 0.000 1.039 66 G HN 0.350 nan 8.290 nan 0.000 0.523 67 R N -0.411 119.824 120.500 -0.441 0.000 2.483 67 R HA 0.458 4.805 4.340 0.012 0.000 0.303 67 R C -0.878 175.206 176.300 -0.361 0.000 0.987 67 R CA -0.586 55.280 56.100 -0.390 0.000 0.881 67 R CB 0.982 31.201 30.300 -0.135 0.000 1.177 67 R HN 0.313 nan 8.270 nan 0.000 0.451 68 V N 3.849 123.495 119.914 -0.446 0.000 2.740 68 V HA 0.171 4.298 4.120 0.012 0.000 0.303 68 V C 0.300 176.379 176.094 -0.026 0.000 1.054 68 V CA 0.193 62.383 62.300 -0.183 0.000 1.106 68 V CB 1.084 32.860 31.823 -0.078 0.000 0.957 68 V HN 0.809 nan 8.190 nan 0.000 0.486 69 E N 4.248 124.445 120.200 -0.006 0.000 2.218 69 E HA 0.518 4.875 4.350 0.012 0.000 0.263 69 E C -1.316 175.310 176.600 0.043 0.000 0.879 69 E CA -0.639 55.773 56.400 0.021 0.000 0.762 69 E CB 1.317 31.017 29.700 -0.000 0.000 1.166 69 E HN 0.612 nan 8.360 nan 0.000 0.415 70 L N 3.863 125.122 121.223 0.060 0.000 2.334 70 L HA 0.450 4.797 4.340 0.012 0.000 0.277 70 L C -0.145 176.750 176.870 0.041 0.000 1.075 70 L CA -0.666 54.212 54.840 0.062 0.000 0.804 70 L CB 0.945 43.049 42.059 0.075 0.000 1.174 70 L HN 0.575 nan 8.230 nan 0.000 0.438 71 D N 0.505 120.928 120.400 0.039 0.000 2.374 71 D HA 0.262 4.909 4.640 0.012 0.000 0.239 71 D C -0.457 175.863 176.300 0.034 0.000 0.991 71 D CA -0.567 53.451 54.000 0.031 0.000 0.960 71 D CB 1.543 42.358 40.800 0.025 0.000 1.284 71 D HN 0.514 nan 8.370 nan 0.000 0.512 72 E N -0.119 120.098 120.200 0.029 0.000 2.437 72 E HA 0.198 4.555 4.350 0.012 0.000 0.263 72 E C -0.474 176.156 176.600 0.051 0.000 1.030 72 E CA 0.163 56.582 56.400 0.032 0.000 0.934 72 E CB 0.446 30.163 29.700 0.028 0.000 0.943 72 E HN 0.292 nan 8.360 nan 0.000 0.444 73 I N 3.466 124.073 120.570 0.062 0.000 2.355 73 I HA 0.292 4.469 4.170 0.012 0.000 0.288 73 I C -2.059 174.176 176.117 0.197 0.000 0.999 73 I CA -2.490 58.890 61.300 0.134 0.000 1.163 73 I CB 1.334 39.372 38.000 0.063 0.000 1.316 73 I HN 0.498 nan 8.210 nan 0.000 0.454 74 P HA 0.075 nan 4.420 nan 0.000 0.272 74 P C -0.577 176.924 177.300 0.336 0.000 1.230 74 P CA -0.681 62.515 63.100 0.159 0.000 0.788 74 P CB 0.559 32.239 31.700 -0.033 0.000 0.949 75 K N 3.282 123.817 120.400 0.224 0.000 2.436 75 K HA 0.095 4.422 4.320 0.012 0.000 0.282 75 K C -1.848 174.855 176.600 0.171 0.000 1.044 75 K CA -1.155 55.252 56.287 0.201 0.000 1.028 75 K CB -0.304 32.249 32.500 0.089 0.000 0.919 75 K HN 0.348 nan 8.250 nan 0.000 0.474 76 P HA 0.188 nan 4.420 nan 0.000 0.274 76 P C -2.611 174.643 177.300 -0.076 0.000 1.246 76 P CA -1.298 61.837 63.100 0.058 0.000 0.795 76 P CB -0.262 31.323 31.700 -0.191 0.000 1.006 77 P HA 0.017 nan 4.420 nan 0.000 0.265 77 P C 0.854 177.844 177.300 -0.516 0.000 1.187 77 P CA 0.210 63.076 63.100 -0.390 0.000 0.766 77 P CB 0.456 31.803 31.700 -0.589 0.000 0.820 78 K N 1.788 121.884 120.400 -0.508 0.000 2.262 78 K HA 0.033 4.360 4.320 0.012 0.000 0.200 78 K C 0.219 176.521 176.600 -0.497 0.000 1.049 78 K CA 0.989 57.052 56.287 -0.373 0.000 0.979 78 K CB 0.508 32.868 32.500 -0.233 0.000 0.773 78 K HN 0.489 nan 8.250 nan 0.000 0.474 79 E N -0.672 118.982 120.200 -0.911 0.000 2.367 79 E HA 0.241 4.599 4.350 0.012 0.000 0.273 79 E C -1.197 174.620 176.600 -1.305 0.000 0.903 79 E CA -0.730 55.233 56.400 -0.729 0.000 0.764 79 E CB 1.622 31.092 29.700 -0.383 0.000 1.252 79 E HN 0.080 nan 8.360 nan 0.000 0.446 80 W N 0.235 121.088 121.300 -0.746 0.000 2.975 80 W HA 0.235 4.896 4.660 0.000 0.000 0.342 80 W C 0.943 177.294 176.519 -0.279 0.000 1.168 80 W CA -0.419 56.577 57.345 -0.581 0.000 1.141 80 W CB 1.444 30.431 29.460 -0.789 0.000 1.445 80 W HN 0.692 nan 8.180 nan 0.000 0.560 81 E N 0.656 120.902 120.200 0.077 0.000 2.274 81 E HA -0.084 4.273 4.350 0.012 0.000 0.194 81 E C 0.351 177.041 176.600 0.151 0.000 0.996 81 E CA 1.120 57.574 56.400 0.089 0.000 0.840 81 E CB 0.384 30.123 29.700 0.065 0.000 0.772 81 E HN 0.336 nan 8.360 nan 0.000 0.491 82 S N -3.259 112.559 115.700 0.197 0.000 2.622 82 S HA 0.153 4.630 4.470 0.012 0.000 0.275 82 S C -2.642 172.100 174.600 0.236 0.000 1.112 82 S CA -1.226 57.104 58.200 0.217 0.000 0.837 82 S CB 1.164 64.441 63.200 0.128 0.000 1.082 82 S HN -0.297 nan 8.310 nan 0.000 0.456 83 P HA -0.191 nan 4.420 nan 0.000 0.219 83 P C 1.779 179.271 177.300 0.319 0.000 1.161 83 P CA 1.386 64.691 63.100 0.341 0.000 0.909 83 P CB -0.066 31.703 31.700 0.115 0.000 0.793 84 L N 0.050 121.379 121.223 0.177 0.000 1.990 84 L HA -0.215 4.132 4.340 0.012 0.000 0.213 84 L C 1.942 178.915 176.870 0.172 0.000 1.072 84 L CA 2.099 57.032 54.840 0.155 0.000 0.755 84 L CB -1.201 40.915 42.059 0.095 0.000 0.889 84 L HN -0.103 nan 8.230 nan 0.000 0.432 85 K N -0.688 119.794 120.400 0.137 0.000 2.283 85 K HA -0.012 4.316 4.320 0.012 0.000 0.202 85 K C 1.985 178.591 176.600 0.010 0.000 1.048 85 K CA 0.949 57.308 56.287 0.120 0.000 0.948 85 K CB -0.264 32.323 32.500 0.146 0.000 0.742 85 K HN 0.495 nan 8.250 nan 0.000 0.458 86 A N 1.032 123.782 122.820 -0.117 0.000 1.898 86 A HA -0.104 4.223 4.320 0.012 0.000 0.216 86 A C 1.911 179.320 177.584 -0.291 0.000 1.181 86 A CA 1.089 52.761 52.037 -0.609 0.000 0.620 86 A CB -0.613 18.081 19.000 -0.511 0.000 0.819 86 A HN 0.180 nan 8.150 nan 0.000 0.442 87 F N 0.094 120.019 119.950 -0.041 0.000 2.186 87 F HA -0.093 4.438 4.527 0.007 0.000 0.299 87 F C 2.422 178.263 175.800 0.068 0.000 1.090 87 F CA 1.634 59.652 58.000 0.030 0.000 1.307 87 F CB -0.129 38.893 39.000 0.036 0.000 1.019 87 F HN 0.290 nan 8.300 nan 0.000 0.489 88 E N 0.049 120.375 120.200 0.211 0.000 2.118 88 E HA -0.238 4.120 4.350 0.012 0.000 0.195 88 E C 2.362 179.080 176.600 0.196 0.000 0.992 88 E CA 1.046 57.576 56.400 0.216 0.000 0.804 88 E CB -0.287 29.518 29.700 0.175 0.000 0.741 88 E HN 0.401 nan 8.360 nan 0.000 0.458 89 A N 1.298 124.167 122.820 0.081 0.000 1.902 89 A HA -0.137 4.190 4.320 0.012 0.000 0.217 89 A C 2.366 180.006 177.584 0.093 0.000 1.181 89 A CA 1.736 53.818 52.037 0.074 0.000 0.623 89 A CB -0.679 18.316 19.000 -0.008 0.000 0.818 89 A HN 0.309 nan 8.150 nan 0.000 0.443 90 A N -1.532 121.300 122.820 0.020 0.000 1.873 90 A HA -0.094 4.234 4.320 0.012 0.000 0.215 90 A C 2.141 179.926 177.584 0.335 0.000 1.186 90 A CA 1.675 53.800 52.037 0.145 0.000 0.616 90 A CB -0.912 18.126 19.000 0.064 0.000 0.823 90 A HN 0.617 nan 8.150 nan 0.000 0.442 91 Y N 0.593 120.993 120.300 0.166 0.000 2.114 91 Y HA -0.253 4.303 4.550 0.011 0.000 0.282 91 Y C 2.393 178.397 175.900 0.174 0.000 1.165 91 Y CA 2.148 60.356 58.100 0.180 0.000 1.148 91 Y CB -0.495 38.061 38.460 0.161 0.000 0.972 91 Y HN 0.537 nan 8.280 nan 0.000 0.504 92 E N -1.662 118.653 120.200 0.191 0.000 2.110 92 E HA -0.295 4.063 4.350 0.012 0.000 0.193 92 E C 2.092 178.771 176.600 0.132 0.000 0.988 92 E CA 1.252 57.703 56.400 0.084 0.000 0.804 92 E CB -0.314 29.457 29.700 0.118 0.000 0.745 92 E HN 0.662 nan 8.360 nan 0.000 0.458 93 H N 0.490 119.639 119.070 0.132 0.000 2.357 93 H HA -0.062 4.501 4.556 0.012 0.000 0.301 93 H C 1.934 177.412 175.328 0.250 0.000 1.082 93 H CA 1.720 57.886 56.048 0.197 0.000 1.342 93 H CB 0.248 30.093 29.762 0.139 0.000 1.389 93 H HN 0.065 nan 8.280 nan 0.000 0.511 94 E N 0.711 121.045 120.200 0.224 0.000 2.110 94 E HA -0.145 4.212 4.350 0.012 0.000 0.193 94 E C 2.107 178.692 176.600 -0.025 0.000 0.988 94 E CA 0.879 57.362 56.400 0.139 0.000 0.804 94 E CB -0.071 29.768 29.700 0.231 0.000 0.745 94 E HN 0.502 nan 8.360 nan 0.000 0.458 95 K N -0.247 120.109 120.400 -0.074 0.000 2.097 95 K HA -0.113 4.214 4.320 0.012 0.000 0.205 95 K C 1.994 178.550 176.600 -0.074 0.000 1.050 95 K CA 0.848 57.065 56.287 -0.117 0.000 0.938 95 K CB -0.242 32.150 32.500 -0.180 0.000 0.718 95 K HN 0.046 nan 8.250 nan 0.000 0.442 96 F N 1.609 121.448 119.950 -0.186 0.000 2.134 96 F HA -0.206 4.329 4.527 0.013 0.000 0.299 96 F C 1.683 177.341 175.800 -0.237 0.000 1.097 96 F CA 1.175 59.055 58.000 -0.199 0.000 1.264 96 F CB -0.067 38.805 39.000 -0.215 0.000 1.001 96 F HN -0.106 nan 8.300 nan 0.000 0.479 97 I N 0.137 120.423 120.570 -0.474 0.000 2.179 97 I HA -0.259 3.918 4.170 0.012 0.000 0.242 97 I C 2.505 178.339 176.117 -0.471 0.000 1.088 97 I CA 1.474 62.472 61.300 -0.503 0.000 1.357 97 I CB -1.691 36.194 38.000 -0.192 0.000 1.051 97 I HN 0.150 nan 8.210 nan 0.000 0.409 98 S N 0.654 116.103 115.700 -0.418 0.000 2.365 98 S HA -0.260 4.217 4.470 0.012 0.000 0.225 98 S C 2.032 175.990 174.600 -1.071 0.000 1.039 98 S CA 1.532 59.315 58.200 -0.695 0.000 1.033 98 S CB -0.325 62.543 63.200 -0.553 0.000 0.887 98 S HN 0.392 nan 8.310 nan 0.000 0.447 99 K N 1.000 121.017 120.400 -0.639 0.000 2.063 99 K HA -0.080 4.247 4.320 0.012 0.000 0.208 99 K C 2.383 178.770 176.600 -0.354 0.000 1.048 99 K CA 1.429 57.498 56.287 -0.364 0.000 0.928 99 K CB -0.280 32.139 32.500 -0.135 0.000 0.713 99 K HN 0.227 nan 8.250 nan 0.000 0.442 100 S N 1.018 116.419 115.700 -0.498 0.000 2.374 100 S HA -0.150 4.327 4.470 0.012 0.000 0.227 100 S C 1.863 176.295 174.600 -0.280 0.000 1.037 100 S CA 1.193 59.136 58.200 -0.428 0.000 1.024 100 S CB -0.155 62.677 63.200 -0.613 0.000 0.861 100 S HN 0.245 nan 8.310 nan 0.000 0.456 101 I N 0.559 120.937 120.570 -0.321 0.000 2.202 101 I HA -0.108 4.070 4.170 0.012 0.000 0.242 101 I C 2.078 178.171 176.117 -0.040 0.000 1.091 101 I CA 1.326 62.520 61.300 -0.177 0.000 1.368 101 I CB -1.614 36.280 38.000 -0.175 0.000 1.058 101 I HN 0.278 nan 8.210 nan 0.000 0.410 102 Y N 1.701 121.967 120.300 -0.056 0.000 2.151 102 Y HA -0.238 4.319 4.550 0.012 0.000 0.284 102 Y C 2.631 178.508 175.900 -0.039 0.000 1.166 102 Y CA 0.903 58.978 58.100 -0.041 0.000 1.163 102 Y CB -1.434 37.002 38.460 -0.041 0.000 0.974 102 Y HN 0.339 nan 8.280 nan 0.000 0.511 103 E N -0.065 120.182 120.200 0.079 0.000 2.085 103 E HA -0.202 4.155 4.350 0.012 0.000 0.194 103 E C 2.282 178.897 176.600 0.024 0.000 0.994 103 E CA 1.300 57.719 56.400 0.032 0.000 0.801 103 E CB -0.467 29.226 29.700 -0.012 0.000 0.743 103 E HN 0.392 nan 8.360 nan 0.000 0.453 104 L N 0.467 121.700 121.223 0.016 0.000 2.017 104 L HA -0.195 4.152 4.340 0.012 0.000 0.208 104 L C 2.549 179.447 176.870 0.047 0.000 1.073 104 L CA 1.059 55.919 54.840 0.034 0.000 0.745 104 L CB -0.397 41.693 42.059 0.053 0.000 0.894 104 L HN 0.146 nan 8.230 nan 0.000 0.432 105 A N -0.158 122.698 122.820 0.061 0.000 1.892 105 A HA -0.285 4.043 4.320 0.012 0.000 0.218 105 A C 2.463 180.064 177.584 0.029 0.000 1.188 105 A CA 2.142 54.212 52.037 0.055 0.000 0.631 105 A CB -0.870 18.180 19.000 0.084 0.000 0.822 105 A HN 0.460 nan 8.150 nan 0.000 0.447 106 A N -0.755 122.084 122.820 0.032 0.000 1.873 106 A HA 0.010 4.337 4.320 0.012 0.000 0.215 106 A C 2.138 179.722 177.584 0.000 0.000 1.186 106 A CA 1.642 53.686 52.037 0.011 0.000 0.616 106 A CB -0.705 18.305 19.000 0.018 0.000 0.823 106 A HN 0.746 nan 8.150 nan 0.000 0.442 107 L N -0.168 121.060 121.223 0.008 0.000 2.081 107 L HA -0.160 4.187 4.340 0.012 0.000 0.212 107 L C 2.615 179.480 176.870 -0.008 0.000 1.080 107 L CA 2.265 57.106 54.840 0.002 0.000 0.754 107 L CB -0.565 41.500 42.059 0.009 0.000 0.893 107 L HN 0.363 nan 8.230 nan 0.000 0.433 108 A N -1.074 121.743 122.820 -0.004 0.000 1.872 108 A HA -0.181 4.146 4.320 0.012 0.000 0.214 108 A C 2.180 179.715 177.584 -0.081 0.000 1.187 108 A CA 1.511 53.534 52.037 -0.024 0.000 0.614 108 A CB -0.584 18.418 19.000 0.003 0.000 0.826 108 A HN 0.549 nan 8.150 nan 0.000 0.442 109 E N -0.445 119.712 120.200 -0.071 0.000 2.077 109 E HA -0.229 4.128 4.350 0.012 0.000 0.193 109 E C 2.089 178.627 176.600 -0.103 0.000 0.989 109 E CA 1.344 57.681 56.400 -0.105 0.000 0.800 109 E CB -0.134 29.531 29.700 -0.059 0.000 0.746 109 E HN 0.806 nan 8.360 nan 0.000 0.452 110 E N 1.151 121.314 120.200 -0.061 0.000 2.051 110 E HA -0.235 4.122 4.350 0.012 0.000 0.192 110 E C 1.175 177.742 176.600 -0.054 0.000 0.991 110 E CA 1.179 57.551 56.400 -0.047 0.000 0.799 110 E CB 0.012 29.697 29.700 -0.026 0.000 0.748 110 E HN 0.301 nan 8.360 nan 0.000 0.449 111 E N 0.457 120.623 120.200 -0.057 0.000 2.494 111 E HA -0.039 4.318 4.350 0.012 0.000 0.193 111 E C -0.351 176.197 176.600 -0.087 0.000 1.074 111 E CA 0.125 56.494 56.400 -0.051 0.000 0.867 111 E CB -0.007 29.674 29.700 -0.030 0.000 0.924 111 E HN 0.163 nan 8.360 nan 0.000 0.502 112 K N 1.462 121.762 120.400 -0.166 0.000 3.071 112 K HA -0.176 4.151 4.320 0.012 0.000 0.262 112 K C -0.427 175.962 176.600 -0.350 0.000 0.977 112 K CA 0.759 56.841 56.287 -0.342 0.000 0.721 112 K CB -1.221 31.169 32.500 -0.183 0.000 1.293 112 K HN 0.103 nan 8.250 nan 0.000 0.475 113 D N 0.103 120.362 120.400 -0.236 0.000 2.522 113 D HA 0.100 4.747 4.640 0.012 0.000 0.218 113 D C 0.526 176.781 176.300 -0.076 0.000 1.149 113 D CA -0.333 53.617 54.000 -0.083 0.000 0.981 113 D CB 0.012 40.809 40.800 -0.004 0.000 1.041 113 D HN 0.250 nan 8.370 nan 0.000 0.518 114 Y N 0.965 121.301 120.300 0.061 0.000 2.181 114 Y HA -0.218 4.339 4.550 0.012 0.000 0.288 114 Y C 2.659 178.610 175.900 0.085 0.000 1.146 114 Y CA 0.948 59.085 58.100 0.062 0.000 1.164 114 Y CB -0.185 38.305 38.460 0.050 0.000 0.982 114 Y HN 0.270 nan 8.280 nan 0.000 0.515 115 S N -0.579 115.280 115.700 0.265 0.000 2.353 115 S HA -0.203 4.274 4.470 0.012 0.000 0.222 115 S C 2.083 176.829 174.600 0.244 0.000 1.035 115 S CA 1.927 60.278 58.200 0.252 0.000 1.025 115 S CB -0.762 62.588 63.200 0.250 0.000 0.902 115 S HN 0.489 nan 8.310 nan 0.000 0.440 116 T N 1.816 116.507 114.554 0.228 0.000 2.788 116 T HA -0.091 4.266 4.350 0.012 0.000 0.268 116 T C 1.921 176.671 174.700 0.084 0.000 1.044 116 T CA 1.459 63.626 62.100 0.113 0.000 1.139 116 T CB -0.234 68.726 68.868 0.154 0.000 0.867 116 T HN 0.185 nan 8.240 nan 0.000 0.454 117 R N 1.989 122.539 120.500 0.084 0.000 2.081 117 R HA 0.125 4.472 4.340 0.012 0.000 0.235 117 R C 2.351 178.695 176.300 0.073 0.000 1.131 117 R CA 1.798 57.934 56.100 0.059 0.000 0.960 117 R CB -1.076 29.238 30.300 0.023 0.000 0.856 117 R HN 0.334 nan 8.270 nan 0.000 0.436 118 A N -0.191 122.695 122.820 0.109 0.000 1.930 118 A HA -0.089 4.238 4.320 0.012 0.000 0.217 118 A C 2.137 179.769 177.584 0.079 0.000 1.175 118 A CA 1.230 53.328 52.037 0.102 0.000 0.627 118 A CB -0.904 18.174 19.000 0.129 0.000 0.815 118 A HN 0.520 nan 8.150 nan 0.000 0.443 119 F N 0.701 120.585 119.950 -0.109 0.000 2.192 119 F HA -0.173 4.361 4.527 0.012 0.000 0.301 119 F C 1.585 177.335 175.800 -0.083 0.000 1.079 119 F CA 1.769 59.635 58.000 -0.224 0.000 1.303 119 F CB -0.241 38.289 39.000 -0.784 0.000 1.024 119 F HN 0.137 nan 8.300 nan 0.000 0.494 120 L N -0.027 121.047 121.223 -0.247 0.000 2.313 120 L HA -0.075 4.273 4.340 0.012 0.000 0.214 120 L C 2.285 179.130 176.870 -0.042 0.000 1.119 120 L CA 0.921 55.623 54.840 -0.231 0.000 0.809 120 L CB -0.676 41.354 42.059 -0.048 0.000 0.933 120 L HN 0.113 nan 8.230 nan 0.000 0.449 121 E N 0.150 120.337 120.200 -0.021 0.000 2.097 121 E HA -0.310 4.047 4.350 0.012 0.000 0.196 121 E C 1.908 178.500 176.600 -0.012 0.000 1.000 121 E CA 1.814 58.218 56.400 0.006 0.000 0.804 121 E CB -0.299 29.413 29.700 0.019 0.000 0.740 121 E HN 0.454 nan 8.360 nan 0.000 0.454 122 W N -0.428 120.739 121.300 -0.222 0.000 2.338 122 W HA -0.192 4.475 4.660 0.012 0.000 0.304 122 W C 1.659 177.946 176.519 -0.386 0.000 1.212 122 W CA 1.910 59.060 57.345 -0.325 0.000 1.264 122 W CB -0.469 28.712 29.460 -0.464 0.000 1.142 122 W HN 0.106 nan 8.180 nan 0.000 0.512 123 F N -0.040 119.860 119.950 -0.085 0.000 2.234 123 F HA -0.119 4.415 4.527 0.011 0.000 0.299 123 F C 2.194 177.862 175.800 -0.221 0.000 1.087 123 F CA 1.273 59.160 58.000 -0.189 0.000 1.340 123 F CB -0.764 38.178 39.000 -0.096 0.000 1.031 123 F HN -0.181 nan 8.300 nan 0.000 0.500 124 I N 0.046 120.631 120.570 0.024 0.000 2.226 124 I HA -0.319 3.858 4.170 0.012 0.000 0.245 124 I C 2.077 178.154 176.117 -0.066 0.000 1.100 124 I CA 1.149 62.476 61.300 0.045 0.000 1.374 124 I CB -0.429 37.623 38.000 0.086 0.000 1.057 124 I HN 0.128 nan 8.210 nan 0.000 0.413 125 N N 0.385 118.968 118.700 -0.195 0.000 2.188 125 N HA -0.201 4.546 4.740 0.012 0.000 0.184 125 N C 1.808 177.110 175.510 -0.347 0.000 1.018 125 N CA 1.096 53.992 53.050 -0.256 0.000 0.858 125 N CB -0.237 38.067 38.487 -0.305 0.000 0.989 125 N HN 0.326 nan 8.380 nan 0.000 0.426 126 E N 1.259 121.112 120.200 -0.578 0.000 2.077 126 E HA -0.125 4.233 4.350 0.012 0.000 0.193 126 E C 1.673 178.111 176.600 -0.270 0.000 0.989 126 E CA 1.270 57.296 56.400 -0.624 0.000 0.800 126 E CB -0.126 28.905 29.700 -1.115 0.000 0.746 126 E HN 0.170 nan 8.360 nan 0.000 0.452 127 Q N -0.036 119.664 119.800 -0.166 0.000 2.170 127 Q HA -0.072 4.275 4.340 0.012 0.000 0.203 127 Q C 2.357 178.355 176.000 -0.003 0.000 0.976 127 Q CA 1.196 56.972 55.803 -0.044 0.000 0.858 127 Q CB -0.361 28.355 28.738 -0.037 0.000 0.907 127 Q HN 0.286 nan 8.270 nan 0.000 0.433 128 V N 1.751 121.654 119.914 -0.019 0.000 2.287 128 V HA -0.241 3.886 4.120 0.012 0.000 0.248 128 V C 2.463 178.568 176.094 0.017 0.000 1.053 128 V CA 2.099 64.407 62.300 0.013 0.000 1.027 128 V CB -0.507 31.310 31.823 -0.010 0.000 0.646 128 V HN 0.399 nan 8.190 nan 0.000 0.447 129 E N -0.017 120.165 120.200 -0.030 0.000 2.072 129 E HA -0.213 4.144 4.350 0.012 0.000 0.191 129 E C 2.195 178.822 176.600 0.046 0.000 0.985 129 E CA 1.173 57.566 56.400 -0.013 0.000 0.801 129 E CB -0.091 29.567 29.700 -0.071 0.000 0.750 129 E HN 0.598 nan 8.360 nan 0.000 0.452 130 E N 0.988 121.219 120.200 0.052 0.000 2.049 130 E HA -0.214 4.144 4.350 0.012 0.000 0.198 130 E C 2.070 178.786 176.600 0.194 0.000 1.007 130 E CA 1.371 57.846 56.400 0.124 0.000 0.809 130 E CB -0.269 29.514 29.700 0.139 0.000 0.749 130 E HN 0.485 nan 8.360 nan 0.000 0.450 131 E N 0.546 120.861 120.200 0.191 0.000 2.106 131 E HA -0.085 4.272 4.350 0.012 0.000 0.192 131 E C 2.072 178.846 176.600 0.290 0.000 0.984 131 E CA 0.803 57.385 56.400 0.303 0.000 0.806 131 E CB -0.111 29.742 29.700 0.256 0.000 0.750 131 E HN 0.208 nan 8.360 nan 0.000 0.458 132 A N 1.567 124.494 122.820 0.178 0.000 1.908 132 A HA -0.236 4.091 4.320 0.012 0.000 0.218 132 A C 2.362 180.013 177.584 0.110 0.000 1.181 132 A CA 2.131 54.241 52.037 0.122 0.000 0.627 132 A CB -0.656 18.388 19.000 0.073 0.000 0.818 132 A HN 0.343 nan 8.150 nan 0.000 0.445 133 S N -0.692 115.097 115.700 0.149 0.000 2.371 133 S HA -0.077 4.400 4.470 0.012 0.000 0.224 133 S C 1.751 176.479 174.600 0.214 0.000 1.029 133 S CA 1.246 59.553 58.200 0.178 0.000 0.978 133 S CB -0.828 62.509 63.200 0.228 0.000 0.833 133 S HN 0.237 nan 8.310 nan 0.000 0.466 134 V N 2.454 122.538 119.914 0.283 0.000 2.407 134 V HA -0.136 3.991 4.120 0.012 0.000 0.248 134 V C 2.769 178.924 176.094 0.102 0.000 1.055 134 V CA 2.231 64.713 62.300 0.305 0.000 1.049 134 V CB -0.825 31.237 31.823 0.398 0.000 0.662 134 V HN 0.563 nan 8.190 nan 0.000 0.455 135 K N 1.210 121.579 120.400 -0.051 0.000 2.057 135 K HA -0.203 4.124 4.320 0.012 0.000 0.206 135 K C 2.172 178.671 176.600 -0.169 0.000 1.050 135 K CA 1.852 57.959 56.287 -0.300 0.000 0.935 135 K CB -0.382 31.925 32.500 -0.320 0.000 0.715 135 K HN 0.409 nan 8.250 nan 0.000 0.439 136 K N 0.283 120.627 120.400 -0.093 0.000 2.103 136 K HA -0.151 4.177 4.320 0.012 0.000 0.207 136 K C 1.873 178.372 176.600 -0.169 0.000 1.048 136 K CA 1.843 58.066 56.287 -0.107 0.000 0.930 136 K CB -0.156 32.304 32.500 -0.067 0.000 0.716 136 K HN 0.237 nan 8.250 nan 0.000 0.444 137 I N 0.957 121.395 120.570 -0.220 0.000 2.406 137 I HA -0.204 3.974 4.170 0.012 0.000 0.249 137 I C 2.335 178.206 176.117 -0.411 0.000 1.122 137 I CA 0.409 61.457 61.300 -0.421 0.000 1.431 137 I CB -0.111 37.433 38.000 -0.759 0.000 1.087 137 I HN 0.205 nan 8.210 nan 0.000 0.424 138 L N 0.728 121.792 121.223 -0.265 0.000 1.997 138 L HA -0.325 4.022 4.340 0.012 0.000 0.216 138 L C 2.133 178.928 176.870 -0.125 0.000 1.074 138 L CA 1.917 56.666 54.840 -0.151 0.000 0.763 138 L CB -0.410 41.572 42.059 -0.129 0.000 0.890 138 L HN 0.286 nan 8.230 nan 0.000 0.434 139 D N -0.370 119.954 120.400 -0.127 0.000 2.117 139 D HA -0.188 4.459 4.640 0.012 0.000 0.198 139 D C 2.179 178.460 176.300 -0.032 0.000 0.982 139 D CA 1.185 55.143 54.000 -0.070 0.000 0.828 139 D CB -0.103 40.646 40.800 -0.084 0.000 0.967 139 D HN 0.355 nan 8.370 nan 0.000 0.464 140 K N 0.240 120.587 120.400 -0.089 0.000 2.160 140 K HA -0.093 4.234 4.320 0.012 0.000 0.206 140 K C 2.205 178.836 176.600 0.051 0.000 1.047 140 K CA 0.573 56.837 56.287 -0.038 0.000 0.930 140 K CB -0.077 32.346 32.500 -0.128 0.000 0.720 140 K HN 0.156 nan 8.250 nan 0.000 0.450 141 L N 0.609 121.812 121.223 -0.034 0.000 2.179 141 L HA -0.134 4.213 4.340 0.012 0.000 0.208 141 L C 2.121 179.016 176.870 0.041 0.000 1.096 141 L CA 1.039 55.878 54.840 -0.001 0.000 0.779 141 L CB -0.146 41.879 42.059 -0.056 0.000 0.922 141 L HN 0.086 nan 8.230 nan 0.000 0.443 142 K N -0.329 120.101 120.400 0.051 0.000 2.025 142 K HA -0.202 4.125 4.320 0.012 0.000 0.207 142 K C 2.058 178.714 176.600 0.094 0.000 1.049 142 K CA 1.462 57.786 56.287 0.063 0.000 0.933 142 K CB -0.377 32.157 32.500 0.057 0.000 0.714 142 K HN 0.064 nan 8.250 nan 0.000 0.438 143 F N 1.592 121.526 119.950 -0.028 0.000 2.225 143 F HA -0.243 4.292 4.527 0.013 0.000 0.302 143 F C 1.537 177.328 175.800 -0.014 0.000 1.068 143 F CA 1.456 59.442 58.000 -0.022 0.000 1.327 143 F CB -0.022 38.958 39.000 -0.033 0.000 1.043 143 F HN -0.041 nan 8.300 nan 0.000 0.506 144 A N -0.072 122.740 122.820 -0.013 0.000 2.535 144 A HA 0.220 4.547 4.320 0.012 0.000 0.273 144 A C 0.599 178.153 177.584 -0.049 0.000 1.267 144 A CA -0.390 51.600 52.037 -0.078 0.000 0.940 144 A CB -0.640 18.373 19.000 0.023 0.000 1.101 144 A HN 0.272 nan 8.150 nan 0.000 0.521 145 K N 1.728 122.103 120.400 -0.041 0.000 2.550 145 K HA -0.041 4.287 4.320 0.012 0.000 0.280 145 K C -0.624 175.951 176.600 -0.041 0.000 0.987 145 K CA 0.923 57.194 56.287 -0.025 0.000 1.048 145 K CB -0.194 32.295 32.500 -0.017 0.000 0.879 145 K HN 0.326 nan 8.250 nan 0.000 0.491 146 D N 1.598 121.984 120.400 -0.023 0.000 2.697 146 D HA -0.184 4.463 4.640 0.012 0.000 0.238 146 D C -1.094 175.183 176.300 -0.038 0.000 1.152 146 D CA 1.433 55.418 54.000 -0.026 0.000 0.666 146 D CB -1.302 39.479 40.800 -0.031 0.000 1.037 146 D HN 0.459 nan 8.370 nan 0.000 0.423 147 S N -0.525 115.157 115.700 -0.029 0.000 2.548 147 S HA 0.389 4.866 4.470 0.012 0.000 0.168 147 S C -2.138 172.463 174.600 0.003 0.000 1.068 147 S CA -0.927 57.255 58.200 -0.031 0.000 1.129 147 S CB 1.262 64.421 63.200 -0.067 0.000 1.435 147 S HN -0.220 nan 8.310 nan 0.000 0.410 148 P HA -0.089 nan 4.420 nan 0.000 0.220 148 P C 1.247 178.595 177.300 0.080 0.000 1.148 148 P CA 0.977 64.103 63.100 0.045 0.000 0.803 148 P CB 0.177 31.893 31.700 0.026 0.000 0.782 149 Q N -0.518 119.300 119.800 0.031 0.000 2.112 149 Q HA -0.164 4.183 4.340 0.012 0.000 0.206 149 Q C 2.063 178.146 176.000 0.138 0.000 0.987 149 Q CA 1.523 57.351 55.803 0.042 0.000 0.858 149 Q CB -0.990 27.740 28.738 -0.013 0.000 0.905 149 Q HN 0.300 nan 8.270 nan 0.000 0.420 150 I N -0.621 120.005 120.570 0.095 0.000 2.333 150 I HA -0.191 3.986 4.170 0.012 0.000 0.246 150 I C 1.939 178.145 176.117 0.148 0.000 1.106 150 I CA 0.295 61.664 61.300 0.114 0.000 1.411 150 I CB -0.208 37.834 38.000 0.071 0.000 1.082 150 I HN 0.168 nan 8.210 nan 0.000 0.420 151 L N 0.630 121.936 121.223 0.139 0.000 2.021 151 L HA -0.286 4.061 4.340 0.012 0.000 0.215 151 L C 2.352 179.356 176.870 0.224 0.000 1.074 151 L CA 1.998 56.935 54.840 0.162 0.000 0.760 151 L CB -0.818 41.303 42.059 0.103 0.000 0.889 151 L HN 0.237 nan 8.230 nan 0.000 0.433 152 F N -0.808 119.184 119.950 0.071 0.000 2.102 152 F HA -0.245 4.287 4.527 0.008 0.000 0.298 152 F C 2.319 178.155 175.800 0.060 0.000 1.105 152 F CA 1.877 59.917 58.000 0.067 0.000 1.239 152 F CB -0.143 38.879 39.000 0.038 0.000 0.991 152 F HN 0.047 nan 8.300 nan 0.000 0.474 153 M N -0.272 119.482 119.600 0.257 0.000 2.229 153 M HA -0.176 4.311 4.480 0.012 0.000 0.264 153 M C 2.252 178.541 176.300 -0.019 0.000 1.063 153 M CA 1.338 56.708 55.300 0.116 0.000 1.114 153 M CB -0.435 32.264 32.600 0.165 0.000 1.387 153 M HN 0.302 nan 8.290 nan 0.000 0.420 154 L N 0.123 121.353 121.223 0.011 0.000 2.017 154 L HA -0.267 4.080 4.340 0.012 0.000 0.208 154 L C 2.017 178.737 176.870 -0.249 0.000 1.073 154 L CA 1.694 56.478 54.840 -0.093 0.000 0.745 154 L CB -0.409 41.654 42.059 0.007 0.000 0.894 154 L HN 0.289 nan 8.230 nan 0.000 0.432 155 D N -0.147 120.198 120.400 -0.091 0.000 2.126 155 D HA -0.304 4.343 4.640 0.012 0.000 0.190 155 D C 2.203 178.356 176.300 -0.246 0.000 1.001 155 D CA 1.749 55.661 54.000 -0.148 0.000 0.841 155 D CB 0.036 40.856 40.800 0.033 0.000 0.949 155 D HN 0.050 nan 8.370 nan 0.000 0.446 156 K N -0.107 120.137 120.400 -0.259 0.000 2.032 156 K HA -0.229 4.098 4.320 0.012 0.000 0.209 156 K C 2.209 178.714 176.600 -0.159 0.000 1.048 156 K CA 1.547 57.705 56.287 -0.215 0.000 0.927 156 K CB -0.113 32.254 32.500 -0.222 0.000 0.712 156 K HN 0.234 nan 8.250 nan 0.000 0.441 157 E N 0.442 120.544 120.200 -0.163 0.000 2.033 157 E HA -0.211 4.146 4.350 0.012 0.000 0.199 157 E C 2.020 178.526 176.600 -0.157 0.000 1.011 157 E CA 1.567 57.881 56.400 -0.144 0.000 0.815 157 E CB -0.069 29.536 29.700 -0.157 0.000 0.755 157 E HN 0.254 nan 8.360 nan 0.000 0.451 158 L N 0.869 121.928 121.223 -0.274 0.000 2.127 158 L HA -0.195 4.152 4.340 0.012 0.000 0.211 158 L C 2.627 179.463 176.870 -0.058 0.000 1.089 158 L CA 1.284 55.987 54.840 -0.229 0.000 0.757 158 L CB -0.778 40.905 42.059 -0.626 0.000 0.899 158 L HN 0.253 nan 8.230 nan 0.000 0.434 159 S N 0.354 115.993 115.700 -0.101 0.000 2.465 159 S HA -0.179 4.298 4.470 0.012 0.000 0.241 159 S C 2.074 176.662 174.600 -0.020 0.000 1.000 159 S CA 0.850 59.024 58.200 -0.043 0.000 0.964 159 S CB -0.383 62.781 63.200 -0.061 0.000 0.763 159 S HN 0.385 nan 8.310 nan 0.000 0.512 160 A N 1.556 124.363 122.820 -0.023 0.000 2.070 160 A HA 0.038 4.365 4.320 0.012 0.000 0.220 160 A C 1.561 179.140 177.584 -0.009 0.000 1.159 160 A CA 0.866 52.894 52.037 -0.015 0.000 0.656 160 A CB -0.480 18.510 19.000 -0.017 0.000 0.800 160 A HN 0.629 nan 8.150 nan 0.000 0.453 161 R N 0.077 120.583 120.500 0.010 0.000 2.204 161 R HA 0.543 4.890 4.340 0.012 0.000 0.341 161 R C -0.579 175.689 176.300 -0.052 0.000 1.035 161 R CA 0.217 56.293 56.100 -0.039 0.000 0.887 161 R CB 0.414 30.663 30.300 -0.085 0.000 1.114 161 R HN 0.240 nan 8.270 nan 0.000 0.473 162 A N 5.576 128.360 122.820 -0.060 0.000 2.337 162 A HA 0.687 5.014 4.320 0.012 0.000 0.331 162 A C -2.502 175.041 177.584 -0.068 0.000 1.137 162 A CA -1.991 50.020 52.037 -0.044 0.000 0.807 162 A CB 1.047 20.032 19.000 -0.026 0.000 1.250 162 A HN 0.609 nan 8.150 nan 0.000 0.468 163 P HA 0.361 nan 4.420 nan 0.000 0.274 163 P C -0.177 177.090 177.300 -0.055 0.000 1.231 163 P CA -0.247 62.813 63.100 -0.067 0.000 0.790 163 P CB 0.733 32.405 31.700 -0.047 0.000 0.951 164 K N 0.612 120.974 120.400 -0.063 0.000 2.361 164 K HA 0.071 4.398 4.320 0.012 0.000 0.196 164 K C 1.547 178.122 176.600 -0.042 0.000 1.039 164 K CA 0.545 56.801 56.287 -0.051 0.000 1.001 164 K CB -0.444 32.023 32.500 -0.054 0.000 0.795 164 K HN 0.208 nan 8.250 nan 0.000 0.495 165 L N 0.769 121.965 121.223 -0.046 0.000 2.068 165 L HA 0.031 4.378 4.340 0.012 0.000 0.204 165 L C -1.050 175.804 176.870 -0.027 0.000 1.076 165 L CA 1.198 56.013 54.840 -0.042 0.000 0.753 165 L CB -1.076 40.948 42.059 -0.058 0.000 0.910 165 L HN 0.029 nan 8.230 nan 0.000 0.439 166 P HA -0.218 nan 4.420 nan 0.000 0.225 166 P C 0.822 178.118 177.300 -0.008 0.000 1.154 166 P CA 1.656 64.752 63.100 -0.006 0.000 0.933 166 P CB -0.581 31.120 31.700 0.002 0.000 0.790 167 G N 0.000 108.793 108.800 -0.012 0.000 5.446 167 G HA2 0.000 3.967 3.960 0.012 0.000 0.244 167 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 167 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 167 G HN 0.000 nan 8.290 nan 0.000 0.925