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 2jd7_1_A 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 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 L N 0.891 122.098 121.223 -0.026 0.000 2.194 2 L HA 0.393 4.732 4.340 -0.003 0.000 0.197 2 L C 0.655 177.529 176.870 0.006 0.000 1.106 2 L CA 1.222 56.056 54.840 -0.010 0.000 0.785 2 L CB 0.395 42.430 42.059 -0.039 0.000 0.960 2 L HN 0.558 nan 8.230 nan 0.000 0.465 3 S N -0.733 114.964 115.700 -0.005 0.000 2.681 3 S HA -0.140 4.328 4.470 -0.003 0.000 0.857 3 S C 0.410 175.008 174.600 -0.003 0.000 0.789 3 S CA 0.226 58.426 58.200 0.000 0.000 1.578 3 S CB -0.981 62.225 63.200 0.010 0.000 1.138 3 S HN 0.511 nan 8.310 nan 0.000 0.226 4 E N 3.048 123.244 120.200 -0.006 0.000 2.108 4 E HA -0.306 4.042 4.350 -0.003 0.000 0.203 4 E C 1.956 178.554 176.600 -0.004 0.000 1.022 4 E CA 1.817 58.212 56.400 -0.008 0.000 0.823 4 E CB -0.106 29.590 29.700 -0.007 0.000 0.744 4 E HN 0.666 nan 8.360 nan 0.000 0.456 5 R N -0.300 120.201 120.500 0.001 0.000 2.092 5 R HA -0.158 4.181 4.340 -0.003 0.000 0.231 5 R C 2.405 178.712 176.300 0.011 0.000 1.119 5 R CA 1.462 57.564 56.100 0.004 0.000 0.970 5 R CB -0.162 30.140 30.300 0.004 0.000 0.864 5 R HN 0.162 nan 8.270 nan 0.000 0.440 6 M N 0.651 120.262 119.600 0.018 0.000 2.099 6 M HA -0.116 4.362 4.480 -0.003 0.000 0.262 6 M C 1.914 178.239 176.300 0.042 0.000 1.067 6 M CA 1.421 56.743 55.300 0.038 0.000 1.124 6 M CB -0.608 32.022 32.600 0.049 0.000 1.353 6 M HN 0.222 nan 8.290 nan 0.000 0.410 7 L N 0.359 121.592 121.223 0.018 0.000 2.013 7 L HA -0.261 4.077 4.340 -0.003 0.000 0.212 7 L C 2.365 179.236 176.870 0.001 0.000 1.073 7 L CA 2.059 56.898 54.840 -0.001 0.000 0.753 7 L CB -0.810 41.229 42.059 -0.034 0.000 0.890 7 L HN 0.382 nan 8.230 nan 0.000 0.432 8 K N -1.230 119.169 120.400 -0.001 0.000 2.063 8 K HA -0.181 4.138 4.320 -0.003 0.000 0.208 8 K C 1.984 178.583 176.600 -0.001 0.000 1.048 8 K CA 1.323 57.608 56.287 -0.004 0.000 0.928 8 K CB -0.232 32.265 32.500 -0.005 0.000 0.713 8 K HN 0.481 nan 8.250 nan 0.000 0.442 9 A N 0.998 123.824 122.820 0.010 0.000 1.933 9 A HA -0.117 4.202 4.320 -0.003 0.000 0.218 9 A C 2.054 179.650 177.584 0.020 0.000 1.175 9 A CA 1.131 53.173 52.037 0.008 0.000 0.628 9 A CB -0.407 18.605 19.000 0.020 0.000 0.814 9 A HN 0.239 nan 8.150 nan 0.000 0.444 10 L N -0.586 120.681 121.223 0.073 0.000 2.044 10 L HA -0.140 4.198 4.340 -0.003 0.000 0.205 10 L C 2.334 179.246 176.870 0.069 0.000 1.075 10 L CA 1.002 55.940 54.840 0.164 0.000 0.747 10 L CB -0.589 41.611 42.059 0.236 0.000 0.903 10 L HN 0.339 nan 8.230 nan 0.000 0.435 11 N N 0.153 118.869 118.700 0.026 0.000 2.149 11 N HA -0.199 4.539 4.740 -0.003 0.000 0.188 11 N C 1.419 176.904 175.510 -0.041 0.000 1.019 11 N CA 1.434 54.482 53.050 -0.003 0.000 0.857 11 N CB -0.324 38.157 38.487 -0.010 0.000 0.997 11 N HN 0.292 nan 8.380 nan 0.000 0.426 12 D N 0.420 120.790 120.400 -0.051 0.000 2.144 12 D HA -0.142 4.497 4.640 -0.003 0.000 0.199 12 D C 1.963 178.182 176.300 -0.134 0.000 0.984 12 D CA 0.897 54.857 54.000 -0.066 0.000 0.834 12 D CB -0.144 40.624 40.800 -0.053 0.000 0.955 12 D HN 0.231 nan 8.370 nan 0.000 0.465 13 Q N 0.514 120.169 119.800 -0.242 0.000 2.123 13 Q HA -0.001 4.338 4.340 -0.003 0.000 0.199 13 Q C 2.150 177.792 176.000 -0.597 0.000 0.966 13 Q CA 0.620 56.133 55.803 -0.483 0.000 0.845 13 Q CB -0.472 27.837 28.738 -0.715 0.000 0.907 13 Q HN 0.323 nan 8.270 nan 0.000 0.439 14 L N 0.303 121.242 121.223 -0.473 0.000 2.043 14 L HA -0.274 4.064 4.340 -0.003 0.000 0.212 14 L C 2.024 178.847 176.870 -0.078 0.000 1.075 14 L CA 2.076 56.783 54.840 -0.221 0.000 0.752 14 L CB -0.394 41.679 42.059 0.022 0.000 0.891 14 L HN 0.384 nan 8.230 nan 0.000 0.432 15 N N -0.403 118.266 118.700 -0.051 0.000 2.084 15 N HA -0.226 4.513 4.740 -0.003 0.000 0.190 15 N C 1.972 177.525 175.510 0.073 0.000 1.030 15 N CA 1.432 54.495 53.050 0.023 0.000 0.849 15 N CB -0.043 38.456 38.487 0.020 0.000 1.012 15 N HN 0.180 nan 8.380 nan 0.000 0.423 16 R N 0.226 120.743 120.500 0.028 0.000 2.103 16 R HA -0.126 4.212 4.340 -0.003 0.000 0.242 16 R C 1.754 178.165 176.300 0.185 0.000 1.142 16 R CA 1.325 57.499 56.100 0.123 0.000 0.960 16 R CB -0.261 30.043 30.300 0.006 0.000 0.858 16 R HN 0.413 nan 8.270 nan 0.000 0.439 17 E N 0.744 120.985 120.200 0.068 0.000 2.077 17 E HA -0.168 4.180 4.350 -0.003 0.000 0.193 17 E C 2.153 178.875 176.600 0.203 0.000 0.989 17 E CA 0.951 57.449 56.400 0.164 0.000 0.800 17 E CB -0.173 29.616 29.700 0.149 0.000 0.746 17 E HN 0.377 nan 8.360 nan 0.000 0.452 18 L N -0.219 121.101 121.223 0.163 0.000 2.027 18 L HA -0.193 4.146 4.340 -0.003 0.000 0.206 18 L C 2.593 179.573 176.870 0.184 0.000 1.074 18 L CA 1.225 56.150 54.840 0.141 0.000 0.745 18 L CB -0.536 41.580 42.059 0.096 0.000 0.898 18 L HN 0.125 nan 8.230 nan 0.000 0.433 19 Y N 0.615 120.998 120.300 0.138 0.000 2.151 19 Y HA -0.320 4.228 4.550 -0.003 0.000 0.284 19 Y C 2.785 178.777 175.900 0.153 0.000 1.166 19 Y CA 1.857 60.065 58.100 0.180 0.000 1.163 19 Y CB -0.220 38.337 38.460 0.162 0.000 0.974 19 Y HN 0.087 nan 8.280 nan 0.000 0.511 20 S N 0.250 116.065 115.700 0.192 0.000 2.370 20 S HA -0.260 4.208 4.470 -0.003 0.000 0.226 20 S C 2.282 176.874 174.600 -0.014 0.000 1.033 20 S CA 1.154 59.399 58.200 0.075 0.000 1.011 20 S CB -0.876 62.577 63.200 0.423 0.000 0.852 20 S HN 0.663 nan 8.310 nan 0.000 0.457 21 A N 0.544 123.452 122.820 0.147 0.000 1.877 21 A HA -0.139 4.179 4.320 -0.003 0.000 0.216 21 A C 2.004 179.704 177.584 0.193 0.000 1.186 21 A CA 1.552 53.700 52.037 0.185 0.000 0.620 21 A CB -0.950 18.125 19.000 0.125 0.000 0.822 21 A HN 0.526 nan 8.150 nan 0.000 0.443 22 Y N -0.302 119.957 120.300 -0.069 0.000 2.293 22 Y HA -0.103 4.446 4.550 -0.003 0.000 0.291 22 Y C 2.068 177.856 175.900 -0.188 0.000 1.137 22 Y CA 1.096 59.163 58.100 -0.055 0.000 1.202 22 Y CB -0.439 37.968 38.460 -0.088 0.000 0.990 22 Y HN 0.285 nan 8.280 nan 0.000 0.537 23 L N -0.986 119.947 121.223 -0.483 0.000 2.056 23 L HA -0.211 4.127 4.340 -0.003 0.000 0.207 23 L C 1.856 178.527 176.870 -0.331 0.000 1.078 23 L CA 1.858 56.329 54.840 -0.615 0.000 0.749 23 L CB -1.123 40.343 42.059 -0.988 0.000 0.901 23 L HN 0.118 nan 8.230 nan 0.000 0.433 24 Y N -1.752 118.526 120.300 -0.037 0.000 2.293 24 Y HA -0.182 4.367 4.550 -0.003 0.000 0.291 24 Y C 2.309 178.321 175.900 0.187 0.000 1.137 24 Y CA 1.139 59.270 58.100 0.053 0.000 1.202 24 Y CB -0.876 37.619 38.460 0.057 0.000 0.990 24 Y HN 0.226 nan 8.280 nan 0.000 0.537 25 F N 0.579 120.612 119.950 0.138 0.000 2.075 25 F HA -0.164 4.362 4.527 -0.003 0.000 0.297 25 F C 2.381 178.236 175.800 0.091 0.000 1.113 25 F CA 0.988 59.062 58.000 0.123 0.000 1.218 25 F CB -1.018 38.071 39.000 0.148 0.000 0.984 25 F HN -0.012 nan 8.300 nan 0.000 0.472 26 A N 0.357 123.154 122.820 -0.039 0.000 1.927 26 A HA -0.285 4.033 4.320 -0.003 0.000 0.220 26 A C 2.381 180.100 177.584 0.224 0.000 1.185 26 A CA 2.287 54.299 52.037 -0.042 0.000 0.639 26 A CB -0.893 18.084 19.000 -0.038 0.000 0.820 26 A HN 0.514 nan 8.150 nan 0.000 0.451 27 M N -0.990 118.754 119.600 0.241 0.000 2.132 27 M HA -0.128 4.351 4.480 -0.003 0.000 0.263 27 M C 2.586 179.196 176.300 0.517 0.000 1.065 27 M CA 1.316 56.773 55.300 0.262 0.000 1.122 27 M CB -0.419 32.225 32.600 0.074 0.000 1.365 27 M HN 0.506 nan 8.290 nan 0.000 0.411 28 A N 0.564 123.639 122.820 0.425 0.000 1.883 28 A HA -0.164 4.154 4.320 -0.003 0.000 0.217 28 A C 2.352 180.113 177.584 0.296 0.000 1.186 28 A CA 2.175 54.458 52.037 0.410 0.000 0.624 28 A CB -1.111 18.106 19.000 0.362 0.000 0.822 28 A HN 0.519 nan 8.150 nan 0.000 0.444 29 A N -1.365 121.524 122.820 0.115 0.000 1.908 29 A HA -0.159 4.159 4.320 -0.003 0.000 0.218 29 A C 2.159 179.815 177.584 0.120 0.000 1.181 29 A CA 1.886 53.935 52.037 0.020 0.000 0.627 29 A CB -0.869 18.049 19.000 -0.135 0.000 0.818 29 A HN 0.910 nan 8.150 nan 0.000 0.445 30 Y N -0.728 119.620 120.300 0.081 0.000 2.133 30 Y HA -0.182 4.366 4.550 -0.003 0.000 0.287 30 Y C 1.913 177.806 175.900 -0.012 0.000 1.134 30 Y CA 1.896 60.012 58.100 0.027 0.000 1.133 30 Y CB -0.590 37.931 38.460 0.102 0.000 0.987 30 Y HN 0.227 nan 8.280 nan 0.000 0.502 31 F N 0.905 120.801 119.950 -0.089 0.000 2.134 31 F HA -0.131 4.394 4.527 -0.003 0.000 0.299 31 F C 2.494 178.223 175.800 -0.118 0.000 1.097 31 F CA 1.912 59.794 58.000 -0.197 0.000 1.264 31 F CB -0.739 38.310 39.000 0.082 0.000 1.001 31 F HN 0.112 nan 8.300 nan 0.000 0.479 32 E N 0.292 120.592 120.200 0.166 0.000 2.085 32 E HA -0.251 4.098 4.350 -0.003 0.000 0.194 32 E C 2.081 178.691 176.600 0.016 0.000 0.994 32 E CA 1.583 58.040 56.400 0.094 0.000 0.801 32 E CB -0.323 29.434 29.700 0.095 0.000 0.743 32 E HN 0.309 nan 8.360 nan 0.000 0.453 33 D N -0.134 120.246 120.400 -0.033 0.000 2.144 33 D HA -0.157 4.482 4.640 -0.003 0.000 0.199 33 D C 1.530 177.773 176.300 -0.095 0.000 0.984 33 D CA 0.771 54.735 54.000 -0.060 0.000 0.834 33 D CB 0.048 40.810 40.800 -0.063 0.000 0.955 33 D HN 0.262 nan 8.370 nan 0.000 0.465 34 L N 0.061 121.175 121.223 -0.181 0.000 2.650 34 L HA 0.091 4.429 4.340 -0.003 0.000 0.235 34 L C 1.573 178.410 176.870 -0.056 0.000 1.149 34 L CA 0.451 55.193 54.840 -0.163 0.000 0.887 34 L CB -0.259 41.624 42.059 -0.295 0.000 1.021 34 L HN 0.154 nan 8.230 nan 0.000 0.441 35 G N 0.703 109.493 108.800 -0.016 0.000 2.233 35 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.270 35 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.270 35 G C 0.273 175.204 174.900 0.051 0.000 1.011 35 G CA 0.029 45.144 45.100 0.025 0.000 0.762 35 G HN 0.335 nan 8.290 nan 0.000 0.511 36 L N 0.330 121.601 121.223 0.078 0.000 2.449 36 L HA 0.290 4.628 4.340 -0.003 0.000 0.255 36 L C 1.600 178.576 176.870 0.178 0.000 1.167 36 L CA -0.389 54.536 54.840 0.142 0.000 1.090 36 L CB 0.429 42.596 42.059 0.179 0.000 1.385 36 L HN 0.267 nan 8.230 nan 0.000 0.411 37 E N 1.524 121.785 120.200 0.101 0.000 2.204 37 E HA -0.148 4.200 4.350 -0.003 0.000 0.195 37 E C 1.910 178.559 176.600 0.080 0.000 0.990 37 E CA 1.074 57.526 56.400 0.087 0.000 0.821 37 E CB 0.256 29.984 29.700 0.047 0.000 0.750 37 E HN 0.857 nan 8.360 nan 0.000 0.477 38 G N 0.203 109.037 108.800 0.056 0.000 2.408 38 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.213 38 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.213 38 G C 1.179 176.049 174.900 -0.050 0.000 1.177 38 G CA -0.013 45.071 45.100 -0.026 0.000 0.802 38 G HN 0.123 nan 8.290 nan 0.000 0.533 39 F N 2.021 121.870 119.950 -0.168 0.000 2.091 39 F HA -0.085 4.440 4.527 -0.003 0.000 0.299 39 F C 3.092 178.747 175.800 -0.242 0.000 1.103 39 F CA 1.306 59.072 58.000 -0.391 0.000 1.228 39 F CB -0.302 38.185 39.000 -0.855 0.000 0.984 39 F HN 0.238 nan 8.300 nan 0.000 0.477 40 A N 0.104 123.006 122.820 0.136 0.000 1.883 40 A HA -0.229 4.089 4.320 -0.003 0.000 0.217 40 A C 2.099 179.793 177.584 0.183 0.000 1.186 40 A CA 2.064 54.227 52.037 0.211 0.000 0.624 40 A CB -0.861 18.274 19.000 0.225 0.000 0.822 40 A HN 0.362 nan 8.150 nan 0.000 0.444 41 N N -1.434 117.346 118.700 0.133 0.000 2.120 41 N HA -0.191 4.548 4.740 -0.003 0.000 0.188 41 N C 1.350 176.921 175.510 0.103 0.000 1.024 41 N CA 1.396 54.507 53.050 0.101 0.000 0.852 41 N CB -0.584 37.938 38.487 0.059 0.000 1.003 41 N HN 0.750 nan 8.380 nan 0.000 0.424 42 W N 1.414 122.668 121.300 -0.076 0.000 2.321 42 W HA -0.110 4.549 4.660 -0.002 0.000 0.306 42 W C 2.081 178.555 176.519 -0.075 0.000 1.217 42 W CA 1.373 58.660 57.345 -0.097 0.000 1.257 42 W CB -0.053 29.319 29.460 -0.147 0.000 1.145 42 W HN -0.002 nan 8.180 nan 0.000 0.509 43 M N -0.012 119.771 119.600 0.306 0.000 2.175 43 M HA -0.137 4.341 4.480 -0.003 0.000 0.264 43 M C 1.768 178.130 176.300 0.104 0.000 1.063 43 M CA 1.656 57.084 55.300 0.213 0.000 1.119 43 M CB -1.224 31.585 32.600 0.348 0.000 1.377 43 M HN -0.006 nan 8.290 nan 0.000 0.415 44 K N 0.568 121.043 120.400 0.124 0.000 2.057 44 K HA -0.014 4.304 4.320 -0.003 0.000 0.206 44 K C 2.174 178.747 176.600 -0.046 0.000 1.050 44 K CA 1.396 57.743 56.287 0.100 0.000 0.935 44 K CB -0.332 32.239 32.500 0.118 0.000 0.715 44 K HN 0.271 nan 8.250 nan 0.000 0.439 45 A N 1.134 123.877 122.820 -0.128 0.000 1.917 45 A HA -0.290 4.029 4.320 -0.003 0.000 0.219 45 A C 2.205 179.589 177.584 -0.333 0.000 1.182 45 A CA 1.919 53.811 52.037 -0.242 0.000 0.633 45 A CB -0.570 18.231 19.000 -0.333 0.000 0.819 45 A HN 0.263 nan 8.150 nan 0.000 0.448 46 Q N -0.379 119.140 119.800 -0.467 0.000 2.119 46 Q HA 0.058 4.396 4.340 -0.003 0.000 0.201 46 Q C 2.032 177.882 176.000 -0.250 0.000 0.972 46 Q CA 1.914 57.391 55.803 -0.543 0.000 0.847 46 Q CB -0.623 27.580 28.738 -0.891 0.000 0.903 46 Q HN 0.553 nan 8.270 nan 0.000 0.433 47 A N 0.360 123.134 122.820 -0.076 0.000 1.908 47 A HA -0.240 4.078 4.320 -0.003 0.000 0.218 47 A C 1.958 179.525 177.584 -0.028 0.000 1.181 47 A CA 1.778 53.854 52.037 0.065 0.000 0.627 47 A CB -0.614 18.450 19.000 0.107 0.000 0.818 47 A HN 0.550 nan 8.150 nan 0.000 0.445 48 E N -0.852 119.292 120.200 -0.093 0.000 2.110 48 E HA -0.204 4.144 4.350 -0.003 0.000 0.193 48 E C 2.071 178.599 176.600 -0.120 0.000 0.988 48 E CA 1.133 57.470 56.400 -0.104 0.000 0.804 48 E CB -0.110 29.524 29.700 -0.111 0.000 0.745 48 E HN 0.809 nan 8.360 nan 0.000 0.458 49 E N 0.657 120.750 120.200 -0.178 0.000 2.110 49 E HA -0.230 4.118 4.350 -0.003 0.000 0.193 49 E C 1.738 178.115 176.600 -0.373 0.000 0.988 49 E CA 0.927 57.172 56.400 -0.259 0.000 0.804 49 E CB 0.208 29.733 29.700 -0.291 0.000 0.745 49 E HN 0.147 nan 8.360 nan 0.000 0.458 50 E N 0.624 120.703 120.200 -0.202 0.000 2.077 50 E HA -0.172 4.176 4.350 -0.003 0.000 0.193 50 E C 2.265 178.894 176.600 0.049 0.000 0.989 50 E CA 0.805 57.173 56.400 -0.053 0.000 0.800 50 E CB -0.288 29.516 29.700 0.172 0.000 0.746 50 E HN 0.464 nan 8.360 nan 0.000 0.452 51 I N 1.017 121.601 120.570 0.022 0.000 2.248 51 I HA -0.236 3.933 4.170 -0.003 0.000 0.248 51 I C 2.474 178.635 176.117 0.073 0.000 1.107 51 I CA 1.374 62.700 61.300 0.042 0.000 1.373 51 I CB -0.658 37.334 38.000 -0.012 0.000 1.055 51 I HN 0.127 nan 8.210 nan 0.000 0.418 52 G N -0.146 108.670 108.800 0.027 0.000 2.440 52 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.218 52 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.218 52 G C 1.398 176.453 174.900 0.258 0.000 1.154 52 G CA 0.921 46.064 45.100 0.072 0.000 0.767 52 G HN 0.482 nan 8.290 nan 0.000 0.552 53 H N 0.346 119.591 119.070 0.292 0.000 2.353 53 H HA 0.068 4.622 4.556 -0.003 0.000 0.300 53 H C 2.970 178.647 175.328 0.582 0.000 1.090 53 H CA 0.505 56.875 56.048 0.536 0.000 1.327 53 H CB 0.126 30.279 29.762 0.651 0.000 1.383 53 H HN 0.449 nan 8.280 nan 0.000 0.508 54 A N 1.030 124.144 122.820 0.489 0.000 1.930 54 A HA -0.112 4.207 4.320 -0.003 0.000 0.217 54 A C 2.321 180.151 177.584 0.409 0.000 1.175 54 A CA 0.973 53.246 52.037 0.394 0.000 0.627 54 A CB -0.624 18.509 19.000 0.223 0.000 0.815 54 A HN 0.281 nan 8.150 nan 0.000 0.443 55 L N -1.248 120.150 121.223 0.291 0.000 2.141 55 L HA -0.148 4.190 4.340 -0.003 0.000 0.209 55 L C 2.796 179.853 176.870 0.312 0.000 1.094 55 L CA 1.086 56.056 54.840 0.217 0.000 0.763 55 L CB -0.371 41.724 42.059 0.061 0.000 0.908 55 L HN 0.350 nan 8.230 nan 0.000 0.437 56 R N -0.771 119.935 120.500 0.343 0.000 2.081 56 R HA -0.157 4.181 4.340 -0.003 0.000 0.235 56 R C 2.233 178.764 176.300 0.384 0.000 1.131 56 R CA 1.567 57.856 56.100 0.316 0.000 0.960 56 R CB -0.324 30.147 30.300 0.286 0.000 0.856 56 R HN 0.187 nan 8.270 nan 0.000 0.436 57 F N -1.016 119.217 119.950 0.472 0.000 2.186 57 F HA -0.220 4.305 4.527 -0.003 0.000 0.299 57 F C 2.244 178.180 175.800 0.226 0.000 1.090 57 F CA 1.288 59.497 58.000 0.348 0.000 1.307 57 F CB -0.497 38.648 39.000 0.243 0.000 1.019 57 F HN 0.056 nan 8.300 nan 0.000 0.489 58 Y N 1.416 121.899 120.300 0.304 0.000 2.145 58 Y HA -0.257 4.292 4.550 -0.003 0.000 0.286 58 Y C 2.193 178.207 175.900 0.191 0.000 1.145 58 Y CA 1.754 59.983 58.100 0.214 0.000 1.148 58 Y CB -0.754 37.840 38.460 0.224 0.000 0.981 58 Y HN -0.064 nan 8.280 nan 0.000 0.507 59 N N -0.631 118.327 118.700 0.429 0.000 2.166 59 N HA -0.226 4.513 4.740 -0.003 0.000 0.186 59 N C 1.717 177.251 175.510 0.040 0.000 1.019 59 N CA 1.692 54.897 53.050 0.258 0.000 0.856 59 N CB -1.016 37.591 38.487 0.200 0.000 0.993 59 N HN 0.566 nan 8.380 nan 0.000 0.426 60 Y N 1.539 121.703 120.300 -0.226 0.000 2.133 60 Y HA -0.017 4.531 4.550 -0.003 0.000 0.287 60 Y C 2.177 177.863 175.900 -0.357 0.000 1.134 60 Y CA 1.178 58.987 58.100 -0.485 0.000 1.133 60 Y CB -0.446 37.220 38.460 -1.324 0.000 0.987 60 Y HN -0.071 nan 8.280 nan 0.000 0.502 61 I N -0.674 119.711 120.570 -0.309 0.000 2.145 61 I HA -0.427 3.742 4.170 -0.003 0.000 0.244 61 I C 1.890 177.674 176.117 -0.555 0.000 1.075 61 I CA 1.855 62.899 61.300 -0.427 0.000 1.332 61 I CB -0.624 37.147 38.000 -0.382 0.000 1.033 61 I HN 0.237 nan 8.210 nan 0.000 0.410 62 Y N 0.744 120.859 120.300 -0.307 0.000 2.242 62 Y HA -0.220 4.328 4.550 -0.003 0.000 0.291 62 Y C 2.338 178.088 175.900 -0.250 0.000 1.137 62 Y CA 1.175 59.113 58.100 -0.271 0.000 1.181 62 Y CB -0.592 37.706 38.460 -0.270 0.000 0.989 62 Y HN 0.203 nan 8.280 nan 0.000 0.527 63 D N -0.277 120.027 120.400 -0.160 0.000 2.182 63 D HA -0.119 4.519 4.640 -0.003 0.000 0.201 63 D C 1.422 177.553 176.300 -0.281 0.000 0.986 63 D CA 1.010 54.889 54.000 -0.203 0.000 0.847 63 D CB -0.067 40.590 40.800 -0.239 0.000 0.942 63 D HN 0.204 nan 8.370 nan 0.000 0.467 64 R N 0.608 120.846 120.500 -0.436 0.000 2.480 64 R HA 0.093 4.431 4.340 -0.003 0.000 0.277 64 R C 0.292 176.457 176.300 -0.225 0.000 1.008 64 R CA -0.301 55.578 56.100 -0.367 0.000 1.090 64 R CB -0.834 29.156 30.300 -0.517 0.000 1.234 64 R HN 0.039 nan 8.270 nan 0.000 0.549 65 N N -0.246 118.354 118.700 -0.167 0.000 2.753 65 N HA -0.155 4.583 4.740 -0.003 0.000 0.251 65 N C 0.245 175.679 175.510 -0.127 0.000 1.097 65 N CA 1.095 54.088 53.050 -0.094 0.000 0.786 65 N CB -0.773 37.672 38.487 -0.070 0.000 1.137 65 N HN 0.507 nan 8.380 nan 0.000 0.566 66 G N -0.238 108.423 108.800 -0.232 0.000 2.563 66 G HA2 0.500 4.459 3.960 -0.003 0.000 0.283 66 G HA3 0.500 4.459 3.960 -0.003 0.000 0.283 66 G C -0.305 174.355 174.900 -0.399 0.000 1.309 66 G CA -0.252 44.684 45.100 -0.273 0.000 1.022 66 G HN 0.394 nan 8.290 nan 0.000 0.501 67 R N -0.496 119.790 120.500 -0.356 0.000 2.473 67 R HA 0.410 4.748 4.340 -0.003 0.000 0.303 67 R C -0.738 175.369 176.300 -0.321 0.000 1.002 67 R CA -0.559 55.345 56.100 -0.328 0.000 0.884 67 R CB 1.007 31.250 30.300 -0.094 0.000 1.173 67 R HN 0.322 nan 8.270 nan 0.000 0.464 68 V N 4.027 123.670 119.914 -0.451 0.000 2.617 68 V HA 0.043 4.161 4.120 -0.003 0.000 0.304 68 V C 0.467 176.538 176.094 -0.039 0.000 1.040 68 V CA 0.588 62.769 62.300 -0.199 0.000 1.149 68 V CB 0.704 32.466 31.823 -0.102 0.000 0.914 68 V HN 0.754 nan 8.190 nan 0.000 0.487 69 E N 4.745 124.937 120.200 -0.013 0.000 2.199 69 E HA 0.493 4.841 4.350 -0.003 0.000 0.265 69 E C -1.252 175.370 176.600 0.038 0.000 0.882 69 E CA -0.755 55.656 56.400 0.018 0.000 0.759 69 E CB 1.329 31.031 29.700 0.003 0.000 1.148 69 E HN 0.610 nan 8.360 nan 0.000 0.412 70 L N 4.396 125.651 121.223 0.053 0.000 2.292 70 L HA 0.394 4.732 4.340 -0.003 0.000 0.284 70 L C 0.011 176.901 176.870 0.035 0.000 1.065 70 L CA -0.589 54.283 54.840 0.053 0.000 0.806 70 L CB 0.836 42.933 42.059 0.065 0.000 1.175 70 L HN 0.481 nan 8.230 nan 0.000 0.431 71 D N 1.102 121.520 120.400 0.031 0.000 2.449 71 D HA 0.245 4.883 4.640 -0.003 0.000 0.250 71 D C -0.332 175.984 176.300 0.027 0.000 1.050 71 D CA -0.586 53.428 54.000 0.024 0.000 1.024 71 D CB 1.414 42.224 40.800 0.018 0.000 1.218 71 D HN 0.564 nan 8.370 nan 0.000 0.566 72 E N -0.160 120.055 120.200 0.025 0.000 2.418 72 E HA 0.233 4.581 4.350 -0.003 0.000 0.261 72 E C -0.547 176.082 176.600 0.048 0.000 1.070 72 E CA -0.069 56.349 56.400 0.030 0.000 0.931 72 E CB 0.511 30.229 29.700 0.030 0.000 0.954 72 E HN 0.283 nan 8.360 nan 0.000 0.439 73 I N 3.231 123.836 120.570 0.059 0.000 2.330 73 I HA 0.275 4.443 4.170 -0.003 0.000 0.289 73 I C -2.038 174.210 176.117 0.217 0.000 1.001 73 I CA -2.485 58.895 61.300 0.132 0.000 1.193 73 I CB 1.281 39.309 38.000 0.047 0.000 1.345 73 I HN 0.515 nan 8.210 nan 0.000 0.461 74 P HA 0.069 nan 4.420 nan 0.000 0.275 74 P C -0.600 176.929 177.300 0.382 0.000 1.228 74 P CA -0.699 62.525 63.100 0.207 0.000 0.786 74 P CB 0.550 32.255 31.700 0.008 0.000 0.927 75 K N 4.091 124.637 120.400 0.243 0.000 2.466 75 K HA 0.039 4.357 4.320 -0.003 0.000 0.278 75 K C -1.811 174.879 176.600 0.150 0.000 1.048 75 K CA -0.916 55.478 56.287 0.177 0.000 1.088 75 K CB -0.340 32.207 32.500 0.077 0.000 0.884 75 K HN 0.353 nan 8.250 nan 0.000 0.478 76 P HA 0.254 nan 4.420 nan 0.000 0.276 76 P C -2.651 174.575 177.300 -0.122 0.000 1.252 76 P CA -1.527 61.566 63.100 -0.011 0.000 0.802 76 P CB -0.040 31.489 31.700 -0.284 0.000 1.035 77 P HA 0.136 nan 4.420 nan 0.000 0.268 77 P C 0.981 177.947 177.300 -0.557 0.000 1.205 77 P CA -0.067 62.789 63.100 -0.406 0.000 0.771 77 P CB 0.524 31.860 31.700 -0.607 0.000 0.858 78 K N 1.248 121.352 120.400 -0.494 0.000 2.148 78 K HA -0.060 4.258 4.320 -0.003 0.000 0.204 78 K C 0.464 176.735 176.600 -0.549 0.000 1.050 78 K CA 1.330 57.380 56.287 -0.396 0.000 0.942 78 K CB 0.307 32.654 32.500 -0.255 0.000 0.724 78 K HN 0.521 nan 8.250 nan 0.000 0.446 79 E N -1.483 118.113 120.200 -1.007 0.000 2.407 79 E HA 0.203 4.551 4.350 -0.003 0.000 0.279 79 E C -1.765 174.114 176.600 -1.202 0.000 1.012 79 E CA -0.766 55.147 56.400 -0.811 0.000 0.800 79 E CB 1.448 30.923 29.700 -0.374 0.000 1.276 79 E HN 0.032 nan 8.360 nan 0.000 0.452 80 W N 1.058 121.981 121.300 -0.630 0.000 3.127 80 W HA 0.224 4.883 4.660 -0.003 0.000 0.330 80 W C 0.549 176.919 176.519 -0.248 0.000 1.187 80 W CA -0.350 56.693 57.345 -0.502 0.000 1.198 80 W CB 1.546 30.579 29.460 -0.711 0.000 1.408 80 W HN 0.727 nan 8.180 nan 0.000 0.529 81 E N 1.098 121.338 120.200 0.067 0.000 2.204 81 E HA -0.120 4.228 4.350 -0.003 0.000 0.195 81 E C 0.612 177.286 176.600 0.124 0.000 0.990 81 E CA 1.289 57.733 56.400 0.074 0.000 0.821 81 E CB 0.259 29.990 29.700 0.052 0.000 0.750 81 E HN 0.318 nan 8.360 nan 0.000 0.477 82 S N -2.556 113.236 115.700 0.154 0.000 2.595 82 S HA 0.203 4.671 4.470 -0.003 0.000 0.270 82 S C -2.622 172.080 174.600 0.169 0.000 1.145 82 S CA -1.347 56.950 58.200 0.161 0.000 0.825 82 S CB 1.568 64.823 63.200 0.091 0.000 1.107 82 S HN -0.320 nan 8.310 nan 0.000 0.461 83 P HA -0.152 nan 4.420 nan 0.000 0.217 83 P C 1.671 179.105 177.300 0.224 0.000 1.158 83 P CA 0.925 64.126 63.100 0.168 0.000 0.887 83 P CB -0.029 31.659 31.700 -0.019 0.000 0.792 84 L N -0.437 120.863 121.223 0.129 0.000 1.970 84 L HA -0.184 4.154 4.340 -0.003 0.000 0.212 84 L C 2.020 178.977 176.870 0.145 0.000 1.071 84 L CA 2.170 57.087 54.840 0.128 0.000 0.751 84 L CB -1.305 40.802 42.059 0.080 0.000 0.889 84 L HN -0.247 nan 8.230 nan 0.000 0.432 85 K N -0.067 120.399 120.400 0.111 0.000 2.211 85 K HA -0.030 4.288 4.320 -0.003 0.000 0.204 85 K C 2.053 178.666 176.600 0.022 0.000 1.047 85 K CA 1.284 57.634 56.287 0.104 0.000 0.935 85 K CB -0.912 31.663 32.500 0.124 0.000 0.728 85 K HN 0.510 nan 8.250 nan 0.000 0.452 86 A N -0.626 122.131 122.820 -0.106 0.000 1.872 86 A HA -0.059 4.259 4.320 -0.003 0.000 0.214 86 A C 2.098 179.524 177.584 -0.263 0.000 1.187 86 A CA 1.077 52.780 52.037 -0.556 0.000 0.614 86 A CB -0.704 17.939 19.000 -0.594 0.000 0.826 86 A HN 0.251 nan 8.150 nan 0.000 0.442 87 F N 0.094 120.022 119.950 -0.037 0.000 2.259 87 F HA -0.074 4.452 4.527 -0.002 0.000 0.298 87 F C 2.397 178.243 175.800 0.076 0.000 1.088 87 F CA 1.540 59.567 58.000 0.044 0.000 1.358 87 F CB -0.096 38.929 39.000 0.042 0.000 1.040 87 F HN 0.292 nan 8.300 nan 0.000 0.505 88 E N -0.100 120.236 120.200 0.228 0.000 2.118 88 E HA -0.244 4.104 4.350 -0.003 0.000 0.195 88 E C 2.275 178.999 176.600 0.208 0.000 0.992 88 E CA 1.082 57.616 56.400 0.222 0.000 0.804 88 E CB -0.202 29.601 29.700 0.172 0.000 0.741 88 E HN 0.403 nan 8.360 nan 0.000 0.458 89 A N 0.741 123.614 122.820 0.088 0.000 1.975 89 A HA 0.106 4.425 4.320 -0.003 0.000 0.215 89 A C 2.264 179.908 177.584 0.101 0.000 1.170 89 A CA 1.081 53.170 52.037 0.086 0.000 0.656 89 A CB -0.277 18.763 19.000 0.067 0.000 0.821 89 A HN 0.285 nan 8.150 nan 0.000 0.449 90 A N -0.987 121.861 122.820 0.045 0.000 1.877 90 A HA -0.148 4.171 4.320 -0.003 0.000 0.216 90 A C 2.134 179.929 177.584 0.352 0.000 1.186 90 A CA 1.743 53.885 52.037 0.176 0.000 0.620 90 A CB -0.893 18.143 19.000 0.060 0.000 0.822 90 A HN 0.629 nan 8.150 nan 0.000 0.443 91 Y N 0.646 121.051 120.300 0.175 0.000 2.181 91 Y HA -0.197 4.352 4.550 -0.002 0.000 0.288 91 Y C 2.385 178.393 175.900 0.180 0.000 1.146 91 Y CA 1.950 60.162 58.100 0.186 0.000 1.164 91 Y CB -0.418 38.142 38.460 0.166 0.000 0.982 91 Y HN 0.570 nan 8.280 nan 0.000 0.515 92 E N -1.476 118.827 120.200 0.171 0.000 2.110 92 E HA -0.320 4.028 4.350 -0.003 0.000 0.193 92 E C 2.015 178.696 176.600 0.135 0.000 0.988 92 E CA 1.468 57.912 56.400 0.073 0.000 0.804 92 E CB -0.394 29.376 29.700 0.115 0.000 0.745 92 E HN 0.678 nan 8.360 nan 0.000 0.458 93 H N 0.510 119.654 119.070 0.123 0.000 2.357 93 H HA -0.037 4.517 4.556 -0.003 0.000 0.301 93 H C 1.955 177.425 175.328 0.237 0.000 1.082 93 H CA 1.785 57.942 56.048 0.182 0.000 1.342 93 H CB 0.198 30.039 29.762 0.131 0.000 1.389 93 H HN 0.105 nan 8.280 nan 0.000 0.511 94 E N 0.879 121.210 120.200 0.218 0.000 2.118 94 E HA -0.160 4.189 4.350 -0.003 0.000 0.195 94 E C 2.117 178.711 176.600 -0.009 0.000 0.992 94 E CA 0.947 57.426 56.400 0.132 0.000 0.804 94 E CB -0.097 29.746 29.700 0.238 0.000 0.741 94 E HN 0.526 nan 8.360 nan 0.000 0.458 95 K N -0.087 120.278 120.400 -0.057 0.000 2.103 95 K HA -0.153 4.165 4.320 -0.003 0.000 0.207 95 K C 2.051 178.619 176.600 -0.054 0.000 1.048 95 K CA 1.248 57.481 56.287 -0.091 0.000 0.930 95 K CB -0.309 32.106 32.500 -0.141 0.000 0.716 95 K HN 0.071 nan 8.250 nan 0.000 0.444 96 F N 1.636 121.489 119.950 -0.161 0.000 2.146 96 F HA -0.194 4.332 4.527 -0.003 0.000 0.298 96 F C 1.796 177.464 175.800 -0.220 0.000 1.096 96 F CA 1.126 59.024 58.000 -0.169 0.000 1.275 96 F CB -0.074 38.830 39.000 -0.161 0.000 1.008 96 F HN -0.125 nan 8.300 nan 0.000 0.480 97 I N 0.287 120.625 120.570 -0.387 0.000 2.127 97 I HA -0.291 3.877 4.170 -0.003 0.000 0.241 97 I C 2.541 178.401 176.117 -0.427 0.000 1.075 97 I CA 1.643 62.684 61.300 -0.432 0.000 1.334 97 I CB -1.678 36.211 38.000 -0.184 0.000 1.040 97 I HN 0.149 nan 8.210 nan 0.000 0.405 98 S N 0.321 115.810 115.700 -0.352 0.000 2.392 98 S HA -0.251 4.218 4.470 -0.003 0.000 0.232 98 S C 2.014 176.094 174.600 -0.866 0.000 1.041 98 S CA 1.427 59.304 58.200 -0.538 0.000 1.026 98 S CB -0.249 62.732 63.200 -0.365 0.000 0.845 98 S HN 0.389 nan 8.310 nan 0.000 0.465 99 K N 0.831 120.920 120.400 -0.519 0.000 2.057 99 K HA 0.006 4.325 4.320 -0.003 0.000 0.206 99 K C 2.331 178.714 176.600 -0.362 0.000 1.050 99 K CA 1.185 57.270 56.287 -0.336 0.000 0.935 99 K CB -0.189 32.209 32.500 -0.171 0.000 0.715 99 K HN 0.225 nan 8.250 nan 0.000 0.439 100 S N 1.244 116.647 115.700 -0.496 0.000 2.383 100 S HA -0.109 4.359 4.470 -0.003 0.000 0.229 100 S C 1.857 176.281 174.600 -0.293 0.000 1.030 100 S CA 0.928 58.875 58.200 -0.421 0.000 1.002 100 S CB -0.119 62.744 63.200 -0.563 0.000 0.829 100 S HN 0.237 nan 8.310 nan 0.000 0.467 101 I N 0.552 120.914 120.570 -0.348 0.000 2.202 101 I HA -0.125 4.044 4.170 -0.003 0.000 0.242 101 I C 2.060 178.103 176.117 -0.123 0.000 1.091 101 I CA 1.426 62.581 61.300 -0.241 0.000 1.368 101 I CB -1.441 36.402 38.000 -0.262 0.000 1.058 101 I HN 0.278 nan 8.210 nan 0.000 0.410 102 Y N 1.631 121.884 120.300 -0.077 0.000 2.165 102 Y HA -0.222 4.327 4.550 -0.003 0.000 0.286 102 Y C 2.656 178.521 175.900 -0.058 0.000 1.155 102 Y CA 0.976 59.040 58.100 -0.060 0.000 1.164 102 Y CB -1.287 37.138 38.460 -0.057 0.000 0.978 102 Y HN 0.282 nan 8.280 nan 0.000 0.513 103 E N 0.032 120.267 120.200 0.058 0.000 2.058 103 E HA -0.196 4.153 4.350 -0.003 0.000 0.194 103 E C 2.265 178.869 176.600 0.007 0.000 0.997 103 E CA 1.241 57.651 56.400 0.017 0.000 0.801 103 E CB -0.471 29.213 29.700 -0.026 0.000 0.746 103 E HN 0.369 nan 8.360 nan 0.000 0.450 104 L N 0.251 121.468 121.223 -0.009 0.000 2.079 104 L HA -0.243 4.095 4.340 -0.003 0.000 0.210 104 L C 2.447 179.333 176.870 0.027 0.000 1.081 104 L CA 1.089 55.937 54.840 0.013 0.000 0.752 104 L CB -0.356 41.717 42.059 0.024 0.000 0.896 104 L HN 0.197 nan 8.230 nan 0.000 0.433 105 A N -0.375 122.467 122.820 0.037 0.000 1.902 105 A HA -0.176 4.142 4.320 -0.003 0.000 0.217 105 A C 2.488 180.080 177.584 0.013 0.000 1.181 105 A CA 1.664 53.722 52.037 0.035 0.000 0.623 105 A CB -0.726 18.315 19.000 0.069 0.000 0.818 105 A HN 0.428 nan 8.150 nan 0.000 0.443 106 A N -0.565 122.267 122.820 0.020 0.000 1.902 106 A HA -0.038 4.281 4.320 -0.003 0.000 0.217 106 A C 2.138 179.717 177.584 -0.009 0.000 1.181 106 A CA 1.762 53.799 52.037 0.001 0.000 0.623 106 A CB -0.614 18.392 19.000 0.009 0.000 0.818 106 A HN 0.653 nan 8.150 nan 0.000 0.443 107 L N -0.172 121.052 121.223 0.000 0.000 2.017 107 L HA -0.049 4.289 4.340 -0.003 0.000 0.208 107 L C 2.708 179.572 176.870 -0.011 0.000 1.073 107 L CA 2.210 57.048 54.840 -0.002 0.000 0.745 107 L CB -0.920 41.143 42.059 0.007 0.000 0.894 107 L HN 0.349 nan 8.230 nan 0.000 0.432 108 A N -0.872 121.945 122.820 -0.006 0.000 1.917 108 A HA -0.285 4.033 4.320 -0.003 0.000 0.219 108 A C 2.220 179.756 177.584 -0.080 0.000 1.182 108 A CA 2.165 54.189 52.037 -0.021 0.000 0.633 108 A CB -0.685 18.313 19.000 -0.004 0.000 0.819 108 A HN 0.637 nan 8.150 nan 0.000 0.448 109 E N -1.089 119.060 120.200 -0.084 0.000 2.072 109 E HA -0.153 4.195 4.350 -0.003 0.000 0.190 109 E C 2.116 178.652 176.600 -0.107 0.000 0.982 109 E CA 0.838 57.161 56.400 -0.129 0.000 0.803 109 E CB -0.119 29.527 29.700 -0.090 0.000 0.755 109 E HN 0.708 nan 8.360 nan 0.000 0.453 110 E N 0.912 121.075 120.200 -0.062 0.000 2.204 110 E HA -0.211 4.138 4.350 -0.003 0.000 0.195 110 E C 1.178 177.753 176.600 -0.043 0.000 0.990 110 E CA 0.914 57.288 56.400 -0.043 0.000 0.821 110 E CB 0.155 29.841 29.700 -0.025 0.000 0.750 110 E HN 0.289 nan 8.360 nan 0.000 0.477 111 E N -0.038 120.133 120.200 -0.048 0.000 2.479 111 E HA 0.010 4.358 4.350 -0.003 0.000 0.193 111 E C -0.121 176.451 176.600 -0.046 0.000 1.049 111 E CA -0.079 56.302 56.400 -0.031 0.000 0.870 111 E CB 0.262 29.956 29.700 -0.011 0.000 0.944 111 E HN 0.094 nan 8.360 nan 0.000 0.492 112 K N 1.432 121.761 120.400 -0.118 0.000 3.069 112 K HA -0.172 4.147 4.320 -0.003 0.000 0.267 112 K C -0.434 176.085 176.600 -0.135 0.000 1.082 112 K CA 0.715 56.883 56.287 -0.199 0.000 0.782 112 K CB -0.883 31.602 32.500 -0.025 0.000 1.230 112 K HN 0.084 nan 8.250 nan 0.000 0.488 113 D N 0.151 120.484 120.400 -0.113 0.000 2.522 113 D HA 0.077 4.715 4.640 -0.003 0.000 0.218 113 D C 0.505 176.807 176.300 0.004 0.000 1.149 113 D CA -0.230 53.777 54.000 0.013 0.000 0.981 113 D CB 0.075 40.899 40.800 0.039 0.000 1.041 113 D HN 0.173 nan 8.370 nan 0.000 0.518 114 Y N 1.176 121.514 120.300 0.064 0.000 2.293 114 Y HA -0.172 4.376 4.550 -0.003 0.000 0.291 114 Y C 2.599 178.552 175.900 0.088 0.000 1.137 114 Y CA 0.797 58.935 58.100 0.064 0.000 1.202 114 Y CB 0.060 38.550 38.460 0.051 0.000 0.990 114 Y HN 0.298 nan 8.280 nan 0.000 0.537 115 S N -0.731 115.127 115.700 0.262 0.000 2.345 115 S HA -0.181 4.287 4.470 -0.003 0.000 0.220 115 S C 2.101 176.848 174.600 0.245 0.000 1.031 115 S CA 1.834 60.190 58.200 0.260 0.000 0.996 115 S CB -0.712 62.654 63.200 0.276 0.000 0.882 115 S HN 0.464 nan 8.310 nan 0.000 0.445 116 T N 1.972 116.667 114.554 0.236 0.000 2.720 116 T HA -0.138 4.210 4.350 -0.003 0.000 0.268 116 T C 1.885 176.626 174.700 0.067 0.000 1.037 116 T CA 1.636 63.792 62.100 0.093 0.000 1.144 116 T CB -0.286 68.672 68.868 0.150 0.000 0.864 116 T HN 0.235 nan 8.240 nan 0.000 0.444 117 R N 1.626 122.165 120.500 0.066 0.000 2.152 117 R HA 0.092 4.431 4.340 -0.003 0.000 0.232 117 R C 2.135 178.467 176.300 0.053 0.000 1.117 117 R CA 1.443 57.564 56.100 0.035 0.000 0.981 117 R CB -0.665 29.630 30.300 -0.008 0.000 0.870 117 R HN 0.383 nan 8.270 nan 0.000 0.451 118 A N -0.460 122.418 122.820 0.098 0.000 1.903 118 A HA 0.014 4.332 4.320 -0.003 0.000 0.213 118 A C 1.935 179.579 177.584 0.100 0.000 1.185 118 A CA 0.724 52.826 52.037 0.108 0.000 0.628 118 A CB -0.764 18.323 19.000 0.145 0.000 0.830 118 A HN 0.435 nan 8.150 nan 0.000 0.446 119 F N 1.346 121.234 119.950 -0.104 0.000 2.087 119 F HA -0.229 4.296 4.527 -0.003 0.000 0.299 119 F C 1.695 177.460 175.800 -0.058 0.000 1.100 119 F CA 1.979 59.851 58.000 -0.213 0.000 1.226 119 F CB -0.549 37.998 39.000 -0.756 0.000 0.983 119 F HN 0.136 nan 8.300 nan 0.000 0.479 120 L N 0.179 121.211 121.223 -0.318 0.000 2.362 120 L HA -0.142 4.196 4.340 -0.003 0.000 0.219 120 L C 2.362 179.188 176.870 -0.074 0.000 1.134 120 L CA 0.801 55.481 54.840 -0.267 0.000 0.807 120 L CB -0.796 41.193 42.059 -0.116 0.000 0.927 120 L HN 0.140 nan 8.230 nan 0.000 0.447 121 E N -0.390 119.790 120.200 -0.034 0.000 2.160 121 E HA -0.282 4.066 4.350 -0.003 0.000 0.195 121 E C 1.833 178.407 176.600 -0.042 0.000 0.991 121 E CA 1.460 57.854 56.400 -0.011 0.000 0.810 121 E CB -0.216 29.492 29.700 0.012 0.000 0.742 121 E HN 0.646 nan 8.360 nan 0.000 0.466 122 W N 0.127 121.279 121.300 -0.247 0.000 2.388 122 W HA -0.154 4.505 4.660 -0.003 0.000 0.294 122 W C 1.713 177.977 176.519 -0.425 0.000 1.212 122 W CA 1.122 58.259 57.345 -0.347 0.000 1.271 122 W CB -0.304 28.874 29.460 -0.471 0.000 1.126 122 W HN -0.056 nan 8.180 nan 0.000 0.535 123 F N -0.251 119.634 119.950 -0.107 0.000 2.416 123 F HA -0.009 4.516 4.527 -0.003 0.000 0.296 123 F C 2.112 177.768 175.800 -0.239 0.000 1.099 123 F CA 1.044 58.934 58.000 -0.182 0.000 1.427 123 F CB -0.631 38.303 39.000 -0.110 0.000 1.079 123 F HN -0.219 nan 8.300 nan 0.000 0.536 124 I N 0.037 120.599 120.570 -0.014 0.000 2.226 124 I HA -0.316 3.853 4.170 -0.003 0.000 0.245 124 I C 2.016 178.081 176.117 -0.086 0.000 1.100 124 I CA 1.135 62.434 61.300 -0.000 0.000 1.374 124 I CB -0.377 37.657 38.000 0.056 0.000 1.057 124 I HN 0.107 nan 8.210 nan 0.000 0.413 125 N N 0.364 118.940 118.700 -0.206 0.000 2.270 125 N HA -0.195 4.544 4.740 -0.003 0.000 0.181 125 N C 1.796 177.087 175.510 -0.364 0.000 1.016 125 N CA 1.048 53.938 53.050 -0.266 0.000 0.870 125 N CB -0.172 38.118 38.487 -0.327 0.000 0.979 125 N HN 0.357 nan 8.380 nan 0.000 0.431 126 E N 1.060 120.911 120.200 -0.582 0.000 2.107 126 E HA -0.085 4.263 4.350 -0.003 0.000 0.191 126 E C 1.651 178.104 176.600 -0.246 0.000 0.982 126 E CA 1.099 57.142 56.400 -0.595 0.000 0.809 126 E CB -0.036 29.007 29.700 -1.094 0.000 0.756 126 E HN 0.130 nan 8.360 nan 0.000 0.459 127 Q N 0.061 119.765 119.800 -0.160 0.000 2.119 127 Q HA -0.070 4.269 4.340 -0.003 0.000 0.201 127 Q C 2.334 178.330 176.000 -0.007 0.000 0.972 127 Q CA 1.174 56.950 55.803 -0.044 0.000 0.847 127 Q CB -0.369 28.335 28.738 -0.057 0.000 0.903 127 Q HN 0.283 nan 8.270 nan 0.000 0.433 128 V N 1.784 121.681 119.914 -0.027 0.000 2.252 128 V HA -0.262 3.856 4.120 -0.003 0.000 0.249 128 V C 2.482 178.586 176.094 0.017 0.000 1.056 128 V CA 2.164 64.468 62.300 0.008 0.000 1.022 128 V CB -0.550 31.266 31.823 -0.013 0.000 0.641 128 V HN 0.423 nan 8.190 nan 0.000 0.445 129 E N -0.135 120.049 120.200 -0.027 0.000 2.058 129 E HA -0.247 4.101 4.350 -0.003 0.000 0.194 129 E C 2.235 178.868 176.600 0.054 0.000 0.997 129 E CA 1.506 57.902 56.400 -0.007 0.000 0.801 129 E CB -0.106 29.557 29.700 -0.062 0.000 0.746 129 E HN 0.600 nan 8.360 nan 0.000 0.450 130 E N 0.911 121.151 120.200 0.066 0.000 2.023 130 E HA -0.207 4.142 4.350 -0.003 0.000 0.196 130 E C 2.088 178.806 176.600 0.196 0.000 1.003 130 E CA 1.128 57.612 56.400 0.139 0.000 0.809 130 E CB -0.374 29.421 29.700 0.159 0.000 0.755 130 E HN 0.432 nan 8.360 nan 0.000 0.449 131 E N 0.558 120.871 120.200 0.189 0.000 2.065 131 E HA -0.233 4.116 4.350 -0.003 0.000 0.201 131 E C 2.034 178.808 176.600 0.290 0.000 1.016 131 E CA 1.356 57.928 56.400 0.287 0.000 0.818 131 E CB -0.194 29.642 29.700 0.226 0.000 0.749 131 E HN 0.234 nan 8.360 nan 0.000 0.453 132 A N 1.218 124.144 122.820 0.176 0.000 1.933 132 A HA -0.195 4.123 4.320 -0.003 0.000 0.218 132 A C 2.305 179.950 177.584 0.103 0.000 1.175 132 A CA 1.987 54.094 52.037 0.117 0.000 0.628 132 A CB -0.546 18.497 19.000 0.072 0.000 0.814 132 A HN 0.340 nan 8.150 nan 0.000 0.444 133 S N -0.766 115.021 115.700 0.145 0.000 2.436 133 S HA -0.047 4.421 4.470 -0.003 0.000 0.228 133 S C 1.698 176.425 174.600 0.211 0.000 1.014 133 S CA 1.211 59.514 58.200 0.171 0.000 0.950 133 S CB -0.493 62.834 63.200 0.212 0.000 0.784 133 S HN 0.210 nan 8.310 nan 0.000 0.504 134 V N 1.658 121.725 119.914 0.255 0.000 2.453 134 V HA -0.015 4.103 4.120 -0.003 0.000 0.247 134 V C 2.880 179.006 176.094 0.053 0.000 1.048 134 V CA 1.533 63.992 62.300 0.265 0.000 1.049 134 V CB -0.614 31.428 31.823 0.364 0.000 0.672 134 V HN 0.341 nan 8.190 nan 0.000 0.457 135 K N 0.902 121.247 120.400 -0.092 0.000 2.057 135 K HA -0.160 4.158 4.320 -0.003 0.000 0.206 135 K C 2.147 178.640 176.600 -0.180 0.000 1.050 135 K CA 1.594 57.692 56.287 -0.314 0.000 0.935 135 K CB -0.365 31.987 32.500 -0.247 0.000 0.715 135 K HN 0.528 nan 8.250 nan 0.000 0.439 136 K N 0.357 120.696 120.400 -0.102 0.000 2.057 136 K HA -0.084 4.235 4.320 -0.003 0.000 0.207 136 K C 2.110 178.603 176.600 -0.178 0.000 1.049 136 K CA 1.364 57.582 56.287 -0.114 0.000 0.931 136 K CB -0.164 32.292 32.500 -0.074 0.000 0.714 136 K HN 0.035 nan 8.250 nan 0.000 0.440 137 I N 1.526 121.960 120.570 -0.228 0.000 2.163 137 I HA -0.261 3.907 4.170 -0.003 0.000 0.240 137 I C 2.476 178.354 176.117 -0.397 0.000 1.081 137 I CA 0.949 61.998 61.300 -0.419 0.000 1.353 137 I CB -0.341 37.216 38.000 -0.738 0.000 1.054 137 I HN 0.262 nan 8.210 nan 0.000 0.407 138 L N 0.689 121.753 121.223 -0.265 0.000 2.089 138 L HA -0.304 4.034 4.340 -0.003 0.000 0.213 138 L C 2.015 178.815 176.870 -0.117 0.000 1.079 138 L CA 1.919 56.669 54.840 -0.150 0.000 0.758 138 L CB -0.433 41.573 42.059 -0.088 0.000 0.891 138 L HN 0.261 nan 8.230 nan 0.000 0.433 139 D N 0.061 120.384 120.400 -0.128 0.000 2.117 139 D HA -0.173 4.466 4.640 -0.003 0.000 0.198 139 D C 2.197 178.480 176.300 -0.029 0.000 0.982 139 D CA 1.238 55.196 54.000 -0.071 0.000 0.828 139 D CB -0.027 40.722 40.800 -0.086 0.000 0.967 139 D HN 0.349 nan 8.370 nan 0.000 0.464 140 K N 0.150 120.496 120.400 -0.090 0.000 2.113 140 K HA -0.087 4.231 4.320 -0.003 0.000 0.208 140 K C 2.173 178.820 176.600 0.077 0.000 1.047 140 K CA 0.689 56.953 56.287 -0.038 0.000 0.928 140 K CB -0.097 32.322 32.500 -0.135 0.000 0.716 140 K HN 0.138 nan 8.250 nan 0.000 0.446 141 L N 0.504 121.719 121.223 -0.013 0.000 2.156 141 L HA -0.150 4.188 4.340 -0.003 0.000 0.208 141 L C 2.123 179.024 176.870 0.052 0.000 1.095 141 L CA 1.108 55.959 54.840 0.019 0.000 0.770 141 L CB -0.224 41.815 42.059 -0.034 0.000 0.914 141 L HN 0.087 nan 8.230 nan 0.000 0.439 142 K N -0.249 120.185 120.400 0.057 0.000 2.057 142 K HA -0.180 4.138 4.320 -0.003 0.000 0.206 142 K C 2.045 178.699 176.600 0.090 0.000 1.050 142 K CA 1.414 57.739 56.287 0.064 0.000 0.935 142 K CB -0.228 32.307 32.500 0.058 0.000 0.715 142 K HN 0.120 nan 8.250 nan 0.000 0.439 143 F N 1.246 121.181 119.950 -0.025 0.000 2.269 143 F HA -0.095 4.431 4.527 -0.002 0.000 0.301 143 F C 1.422 177.215 175.800 -0.012 0.000 1.082 143 F CA 1.000 58.989 58.000 -0.020 0.000 1.360 143 F CB 0.048 39.031 39.000 -0.029 0.000 1.041 143 F HN -0.112 nan 8.300 nan 0.000 0.512 144 A N 0.860 123.703 122.820 0.038 0.000 2.532 144 A HA 0.136 4.455 4.320 -0.003 0.000 0.273 144 A C 0.740 178.295 177.584 -0.048 0.000 1.342 144 A CA -0.489 51.525 52.037 -0.039 0.000 0.929 144 A CB -0.854 18.201 19.000 0.092 0.000 1.051 144 A HN 0.280 nan 8.150 nan 0.000 0.521 145 K N 1.122 121.480 120.400 -0.069 0.000 2.524 145 K HA -0.003 4.315 4.320 -0.003 0.000 0.279 145 K C 0.057 176.628 176.600 -0.049 0.000 0.993 145 K CA 0.793 57.055 56.287 -0.042 0.000 1.030 145 K CB 0.141 32.614 32.500 -0.045 0.000 0.891 145 K HN 0.546 nan 8.250 nan 0.000 0.488 146 D N 0.737 121.122 120.400 -0.025 0.000 4.555 146 D HA -0.314 4.325 4.640 -0.003 0.000 0.183 146 D C -0.273 176.015 176.300 -0.020 0.000 0.666 146 D CA 1.757 55.743 54.000 -0.022 0.000 1.462 146 D CB -1.299 39.482 40.800 -0.032 0.000 0.915 146 D HN 0.721 nan 8.370 nan 0.000 0.477 147 S N 3.308 118.987 115.700 -0.035 0.000 3.975 147 S HA -0.131 4.337 4.470 -0.003 0.000 0.278 147 S C -1.144 173.460 174.600 0.007 0.000 0.453 147 S CA 0.403 58.586 58.200 -0.029 0.000 1.501 147 S CB 0.327 63.491 63.200 -0.060 0.000 1.534 147 S HN 0.204 nan 8.310 nan 0.000 0.366 148 P HA -0.187 nan 4.420 nan 0.000 0.222 148 P C 1.546 178.900 177.300 0.090 0.000 1.147 148 P CA 1.039 64.171 63.100 0.054 0.000 0.790 148 P CB -0.023 31.698 31.700 0.034 0.000 0.780 149 Q N 0.031 119.853 119.800 0.037 0.000 2.124 149 Q HA -0.113 4.225 4.340 -0.003 0.000 0.202 149 Q C 2.293 178.371 176.000 0.131 0.000 0.977 149 Q CA 1.251 57.075 55.803 0.035 0.000 0.850 149 Q CB -1.250 27.473 28.738 -0.026 0.000 0.901 149 Q HN 0.335 nan 8.270 nan 0.000 0.429 150 I N 0.589 121.222 120.570 0.104 0.000 2.193 150 I HA -0.229 3.940 4.170 -0.003 0.000 0.240 150 I C 2.356 178.578 176.117 0.175 0.000 1.084 150 I CA 0.470 61.852 61.300 0.137 0.000 1.365 150 I CB -0.334 37.730 38.000 0.107 0.000 1.064 150 I HN 0.085 nan 8.210 nan 0.000 0.410 151 L N 0.668 121.989 121.223 0.164 0.000 2.064 151 L HA -0.300 4.038 4.340 -0.003 0.000 0.216 151 L C 2.342 179.366 176.870 0.257 0.000 1.077 151 L CA 1.971 56.927 54.840 0.194 0.000 0.766 151 L CB -0.826 41.307 42.059 0.122 0.000 0.890 151 L HN 0.165 nan 8.230 nan 0.000 0.435 152 F N -0.730 119.275 119.950 0.091 0.000 2.095 152 F HA -0.286 4.240 4.527 -0.001 0.000 0.298 152 F C 2.331 178.175 175.800 0.074 0.000 1.104 152 F CA 2.103 60.153 58.000 0.083 0.000 1.232 152 F CB -0.148 38.881 39.000 0.049 0.000 0.987 152 F HN 0.074 nan 8.300 nan 0.000 0.475 153 M N -0.572 119.182 119.600 0.257 0.000 2.175 153 M HA -0.187 4.292 4.480 -0.003 0.000 0.264 153 M C 2.218 178.518 176.300 -0.001 0.000 1.063 153 M CA 1.318 56.693 55.300 0.126 0.000 1.119 153 M CB -0.456 32.232 32.600 0.147 0.000 1.377 153 M HN 0.224 nan 8.290 nan 0.000 0.415 154 L N 0.037 121.269 121.223 0.016 0.000 1.994 154 L HA -0.273 4.065 4.340 -0.003 0.000 0.208 154 L C 2.097 178.802 176.870 -0.276 0.000 1.071 154 L CA 1.749 56.522 54.840 -0.111 0.000 0.745 154 L CB -0.656 41.391 42.059 -0.020 0.000 0.892 154 L HN 0.327 nan 8.230 nan 0.000 0.431 155 D N 0.147 120.490 120.400 -0.095 0.000 2.127 155 D HA -0.311 4.327 4.640 -0.003 0.000 0.190 155 D C 2.210 178.362 176.300 -0.247 0.000 1.000 155 D CA 1.881 55.787 54.000 -0.156 0.000 0.839 155 D CB -0.007 40.839 40.800 0.076 0.000 0.955 155 D HN 0.049 nan 8.370 nan 0.000 0.446 156 K N 0.033 120.292 120.400 -0.235 0.000 2.063 156 K HA -0.246 4.072 4.320 -0.003 0.000 0.208 156 K C 2.218 178.728 176.600 -0.150 0.000 1.048 156 K CA 1.575 57.744 56.287 -0.196 0.000 0.928 156 K CB -0.146 32.243 32.500 -0.185 0.000 0.713 156 K HN 0.266 nan 8.250 nan 0.000 0.442 157 E N 0.438 120.543 120.200 -0.159 0.000 2.038 157 E HA -0.175 4.173 4.350 -0.003 0.000 0.195 157 E C 2.015 178.521 176.600 -0.157 0.000 1.000 157 E CA 1.264 57.580 56.400 -0.141 0.000 0.803 157 E CB -0.037 29.571 29.700 -0.153 0.000 0.750 157 E HN 0.293 nan 8.360 nan 0.000 0.448 158 L N 0.873 121.937 121.223 -0.266 0.000 2.353 158 L HA -0.133 4.205 4.340 -0.003 0.000 0.220 158 L C 2.375 179.200 176.870 -0.076 0.000 1.133 158 L CA 0.970 55.667 54.840 -0.238 0.000 0.798 158 L CB -0.374 41.321 42.059 -0.607 0.000 0.922 158 L HN 0.207 nan 8.230 nan 0.000 0.445 159 S N -0.546 115.092 115.700 -0.103 0.000 2.555 159 S HA 0.002 4.470 4.470 -0.003 0.000 0.230 159 S C 1.960 176.546 174.600 -0.024 0.000 0.978 159 S CA 0.509 58.680 58.200 -0.049 0.000 0.934 159 S CB -0.057 63.106 63.200 -0.062 0.000 0.766 159 S HN 0.337 nan 8.310 nan 0.000 0.533 160 A N 1.543 124.349 122.820 -0.023 0.000 2.066 160 A HA 0.128 4.446 4.320 -0.003 0.000 0.218 160 A C 1.516 179.096 177.584 -0.007 0.000 1.157 160 A CA 0.285 52.313 52.037 -0.015 0.000 0.670 160 A CB -0.346 18.643 19.000 -0.018 0.000 0.804 160 A HN 0.504 nan 8.150 nan 0.000 0.453 161 R N 0.678 121.188 120.500 0.016 0.000 2.235 161 R HA 0.495 4.834 4.340 -0.003 0.000 0.338 161 R C -0.752 175.520 176.300 -0.048 0.000 1.087 161 R CA 0.156 56.241 56.100 -0.026 0.000 0.948 161 R CB 0.133 30.404 30.300 -0.048 0.000 1.099 161 R HN 0.286 nan 8.270 nan 0.000 0.483 162 A N 6.105 128.892 122.820 -0.055 0.000 2.337 162 A HA 0.593 4.912 4.320 -0.003 0.000 0.329 162 A C -2.368 175.178 177.584 -0.064 0.000 1.146 162 A CA -1.793 50.218 52.037 -0.043 0.000 0.800 162 A CB 1.033 20.018 19.000 -0.024 0.000 1.220 162 A HN 0.571 nan 8.150 nan 0.000 0.472 163 P HA 0.229 nan 4.420 nan 0.000 0.271 163 P C -0.672 176.597 177.300 -0.051 0.000 1.218 163 P CA -0.061 62.999 63.100 -0.067 0.000 0.780 163 P CB 0.762 32.435 31.700 -0.044 0.000 0.901 164 K N 1.730 122.094 120.400 -0.059 0.000 2.965 164 K HA 0.183 4.501 4.320 -0.003 0.000 0.216 164 K C 0.427 177.002 176.600 -0.042 0.000 1.164 164 K CA -0.123 56.136 56.287 -0.047 0.000 1.153 164 K CB 0.063 32.532 32.500 -0.050 0.000 1.045 164 K HN 0.267 nan 8.250 nan 0.000 0.460 165 L N -0.137 121.063 121.223 -0.038 0.000 2.658 165 L HA 0.276 4.615 4.340 -0.003 0.000 0.222 165 L C -2.082 174.773 176.870 -0.025 0.000 1.033 165 L CA -0.042 54.776 54.840 -0.037 0.000 0.949 165 L CB 0.101 42.129 42.059 -0.052 0.000 1.698 165 L HN -0.081 nan 8.230 nan 0.000 0.498 166 P HA 0.376 nan 4.420 nan 0.000 0.250 166 P C -0.017 177.281 177.300 -0.005 0.000 1.198 166 P CA 1.515 64.612 63.100 -0.004 0.000 1.118 166 P CB -0.790 30.915 31.700 0.008 0.000 1.208 167 G N 0.000 108.796 108.800 -0.006 0.000 5.446 167 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 167 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 167 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 167 G HN 0.000 nan 8.290 nan 0.000 0.925