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_W 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 0.000 176.273 176.300 -0.045 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.073 0.000 1.302 2 L N 2.632 123.813 121.223 -0.071 0.000 2.272 2 L HA 0.376 4.713 4.340 -0.004 0.000 0.289 2 L C 0.529 177.374 176.870 -0.042 0.000 1.032 2 L CA -0.570 54.234 54.840 -0.059 0.000 0.810 2 L CB 1.669 43.668 42.059 -0.101 0.000 1.205 2 L HN 0.347 nan 8.230 nan 0.000 0.422 3 S N 1.198 116.886 115.700 -0.021 0.000 2.558 3 S HA -0.041 4.426 4.470 -0.004 0.000 0.288 3 S C 1.050 175.634 174.600 -0.026 0.000 1.318 3 S CA -0.281 57.908 58.200 -0.019 0.000 1.056 3 S CB 1.033 64.228 63.200 -0.008 0.000 0.853 3 S HN 0.794 nan 8.310 nan 0.000 0.505 4 E N 2.158 122.342 120.200 -0.027 0.000 2.169 4 E HA -0.283 4.064 4.350 -0.004 0.000 0.202 4 E C 2.228 178.813 176.600 -0.025 0.000 1.016 4 E CA 1.711 58.093 56.400 -0.030 0.000 0.817 4 E CB -0.053 29.632 29.700 -0.025 0.000 0.736 4 E HN 0.765 nan 8.360 nan 0.000 0.462 5 R N -0.651 119.839 120.500 -0.017 0.000 2.080 5 R HA -0.145 4.192 4.340 -0.004 0.000 0.236 5 R C 2.479 178.773 176.300 -0.009 0.000 1.137 5 R CA 1.799 57.892 56.100 -0.012 0.000 0.943 5 R CB -0.144 30.151 30.300 -0.008 0.000 0.846 5 R HN 0.250 nan 8.270 nan 0.000 0.431 6 M N 0.190 119.789 119.600 -0.002 0.000 2.080 6 M HA -0.170 4.307 4.480 -0.004 0.000 0.260 6 M C 2.237 178.539 176.300 0.005 0.000 1.068 6 M CA 1.331 56.639 55.300 0.013 0.000 1.109 6 M CB -0.853 31.763 32.600 0.027 0.000 1.342 6 M HN 0.179 nan 8.290 nan 0.000 0.405 7 L N 1.058 122.267 121.223 -0.023 0.000 1.989 7 L HA -0.231 4.107 4.340 -0.004 0.000 0.211 7 L C 2.282 179.128 176.870 -0.041 0.000 1.071 7 L CA 1.985 56.795 54.840 -0.049 0.000 0.749 7 L CB -0.727 41.285 42.059 -0.078 0.000 0.890 7 L HN 0.240 nan 8.230 nan 0.000 0.431 8 K N -0.326 120.053 120.400 -0.035 0.000 2.063 8 K HA -0.152 4.165 4.320 -0.004 0.000 0.208 8 K C 2.030 178.610 176.600 -0.032 0.000 1.048 8 K CA 1.518 57.785 56.287 -0.033 0.000 0.928 8 K CB -0.661 31.823 32.500 -0.027 0.000 0.713 8 K HN 0.483 nan 8.250 nan 0.000 0.442 9 A N 1.824 124.630 122.820 -0.022 0.000 1.930 9 A HA -0.085 4.232 4.320 -0.004 0.000 0.217 9 A C 2.259 179.816 177.584 -0.045 0.000 1.175 9 A CA 1.054 53.075 52.037 -0.027 0.000 0.627 9 A CB -0.534 18.461 19.000 -0.007 0.000 0.815 9 A HN 0.141 nan 8.150 nan 0.000 0.443 10 L N -0.496 120.724 121.223 -0.006 0.000 2.005 10 L HA -0.167 4.170 4.340 -0.004 0.000 0.207 10 L C 2.341 179.171 176.870 -0.068 0.000 1.072 10 L CA 1.175 56.028 54.840 0.020 0.000 0.744 10 L CB -0.645 41.493 42.059 0.131 0.000 0.895 10 L HN 0.416 nan 8.230 nan 0.000 0.433 11 N N 0.088 118.759 118.700 -0.049 0.000 2.192 11 N HA -0.213 4.525 4.740 -0.004 0.000 0.188 11 N C 1.298 176.762 175.510 -0.077 0.000 1.013 11 N CA 1.469 54.486 53.050 -0.054 0.000 0.863 11 N CB -0.184 38.274 38.487 -0.047 0.000 0.990 11 N HN 0.366 nan 8.380 nan 0.000 0.430 12 D N 0.394 120.739 120.400 -0.092 0.000 2.149 12 D HA -0.113 4.525 4.640 -0.004 0.000 0.201 12 D C 1.967 178.171 176.300 -0.160 0.000 0.972 12 D CA 0.781 54.727 54.000 -0.089 0.000 0.835 12 D CB -0.080 40.679 40.800 -0.067 0.000 0.966 12 D HN 0.175 nan 8.370 nan 0.000 0.476 13 Q N 0.775 120.394 119.800 -0.302 0.000 2.119 13 Q HA -0.022 4.316 4.340 -0.004 0.000 0.201 13 Q C 2.179 177.827 176.000 -0.586 0.000 0.972 13 Q CA 0.672 56.157 55.803 -0.531 0.000 0.847 13 Q CB -0.523 27.698 28.738 -0.863 0.000 0.903 13 Q HN 0.300 nan 8.270 nan 0.000 0.433 14 L N 0.254 121.176 121.223 -0.502 0.000 1.990 14 L HA -0.257 4.080 4.340 -0.004 0.000 0.213 14 L C 1.790 178.638 176.870 -0.037 0.000 1.072 14 L CA 1.843 56.570 54.840 -0.188 0.000 0.755 14 L CB -0.362 41.702 42.059 0.008 0.000 0.889 14 L HN 0.373 nan 8.230 nan 0.000 0.432 15 N N -0.818 117.870 118.700 -0.021 0.000 2.331 15 N HA -0.152 4.586 4.740 -0.004 0.000 0.180 15 N C 1.790 177.364 175.510 0.108 0.000 1.019 15 N CA 0.696 53.777 53.050 0.051 0.000 0.881 15 N CB -0.034 38.477 38.487 0.041 0.000 0.972 15 N HN 0.394 nan 8.380 nan 0.000 0.435 16 R N 1.140 121.680 120.500 0.067 0.000 2.096 16 R HA -0.051 4.287 4.340 -0.004 0.000 0.235 16 R C 1.686 178.130 176.300 0.240 0.000 1.127 16 R CA 0.883 57.084 56.100 0.169 0.000 0.968 16 R CB 0.050 30.392 30.300 0.070 0.000 0.861 16 R HN 0.249 nan 8.270 nan 0.000 0.440 17 E N 0.667 120.959 120.200 0.153 0.000 2.107 17 E HA -0.127 4.221 4.350 -0.004 0.000 0.191 17 E C 2.113 178.847 176.600 0.223 0.000 0.982 17 E CA 0.848 57.390 56.400 0.238 0.000 0.809 17 E CB -0.050 29.818 29.700 0.281 0.000 0.756 17 E HN 0.354 nan 8.360 nan 0.000 0.459 18 L N -0.107 121.226 121.223 0.184 0.000 2.109 18 L HA -0.155 4.182 4.340 -0.004 0.000 0.207 18 L C 2.543 179.522 176.870 0.181 0.000 1.086 18 L CA 0.962 55.893 54.840 0.151 0.000 0.760 18 L CB -0.441 41.684 42.059 0.110 0.000 0.910 18 L HN 0.117 nan 8.230 nan 0.000 0.437 19 Y N 0.247 120.629 120.300 0.137 0.000 2.314 19 Y HA -0.186 4.361 4.550 -0.004 0.000 0.293 19 Y C 2.674 178.632 175.900 0.097 0.000 1.129 19 Y CA 1.327 59.523 58.100 0.161 0.000 1.201 19 Y CB -0.112 38.441 38.460 0.155 0.000 0.999 19 Y HN 0.036 nan 8.280 nan 0.000 0.541 20 S N 0.596 116.305 115.700 0.014 0.000 2.359 20 S HA -0.265 4.203 4.470 -0.004 0.000 0.224 20 S C 2.310 176.739 174.600 -0.284 0.000 1.035 20 S CA 1.342 59.413 58.200 -0.216 0.000 1.018 20 S CB -0.925 62.403 63.200 0.214 0.000 0.876 20 S HN 0.667 nan 8.310 nan 0.000 0.448 21 A N 0.318 123.150 122.820 0.020 0.000 1.908 21 A HA -0.164 4.153 4.320 -0.004 0.000 0.218 21 A C 2.008 179.660 177.584 0.113 0.000 1.181 21 A CA 1.697 53.801 52.037 0.112 0.000 0.627 21 A CB -0.869 18.197 19.000 0.109 0.000 0.818 21 A HN 0.567 nan 8.150 nan 0.000 0.445 22 Y N -0.487 119.725 120.300 -0.147 0.000 2.395 22 Y HA 0.013 4.561 4.550 -0.004 0.000 0.293 22 Y C 1.925 177.707 175.900 -0.195 0.000 1.123 22 Y CA 0.837 58.890 58.100 -0.078 0.000 1.227 22 Y CB -0.220 38.212 38.460 -0.048 0.000 1.012 22 Y HN 0.283 nan 8.280 nan 0.000 0.552 23 L N -1.027 119.874 121.223 -0.536 0.000 2.044 23 L HA -0.142 4.195 4.340 -0.004 0.000 0.205 23 L C 1.808 178.472 176.870 -0.343 0.000 1.075 23 L CA 1.813 56.273 54.840 -0.633 0.000 0.747 23 L CB -1.201 40.235 42.059 -1.039 0.000 0.903 23 L HN 0.083 nan 8.230 nan 0.000 0.435 24 Y N -1.328 118.911 120.300 -0.101 0.000 2.274 24 Y HA -0.207 4.340 4.550 -0.004 0.000 0.290 24 Y C 2.395 178.376 175.900 0.135 0.000 1.145 24 Y CA 1.251 59.353 58.100 0.005 0.000 1.203 24 Y CB -1.150 37.333 38.460 0.038 0.000 0.984 24 Y HN 0.242 nan 8.280 nan 0.000 0.533 25 F N 0.477 120.486 119.950 0.099 0.000 2.216 25 F HA -0.137 4.387 4.527 -0.004 0.000 0.300 25 F C 2.226 178.048 175.800 0.037 0.000 1.085 25 F CA 0.656 58.709 58.000 0.087 0.000 1.326 25 F CB -0.759 38.308 39.000 0.112 0.000 1.027 25 F HN -0.003 nan 8.300 nan 0.000 0.497 26 A N 0.278 123.055 122.820 -0.072 0.000 1.873 26 A HA -0.192 4.125 4.320 -0.004 0.000 0.215 26 A C 2.333 179.952 177.584 0.058 0.000 1.186 26 A CA 1.821 53.794 52.037 -0.106 0.000 0.616 26 A CB -0.772 18.195 19.000 -0.056 0.000 0.823 26 A HN 0.417 nan 8.150 nan 0.000 0.442 27 M N -0.340 119.271 119.600 0.019 0.000 2.108 27 M HA -0.198 4.279 4.480 -0.004 0.000 0.261 27 M C 2.536 178.950 176.300 0.190 0.000 1.066 27 M CA 1.483 56.727 55.300 -0.093 0.000 1.107 27 M CB -0.551 31.908 32.600 -0.235 0.000 1.356 27 M HN 0.494 nan 8.290 nan 0.000 0.406 28 A N 0.689 123.678 122.820 0.282 0.000 1.884 28 A HA -0.240 4.077 4.320 -0.004 0.000 0.219 28 A C 2.379 180.083 177.584 0.199 0.000 1.197 28 A CA 2.525 54.758 52.037 0.328 0.000 0.637 28 A CB -1.271 17.928 19.000 0.333 0.000 0.827 28 A HN 0.552 nan 8.150 nan 0.000 0.450 29 A N -1.955 120.880 122.820 0.026 0.000 1.978 29 A HA -0.104 4.214 4.320 -0.004 0.000 0.220 29 A C 2.119 179.739 177.584 0.059 0.000 1.170 29 A CA 1.852 53.873 52.037 -0.026 0.000 0.636 29 A CB -0.709 18.193 19.000 -0.165 0.000 0.810 29 A HN 0.913 nan 8.150 nan 0.000 0.448 30 Y N -0.956 119.322 120.300 -0.037 0.000 2.206 30 Y HA -0.060 4.488 4.550 -0.004 0.000 0.292 30 Y C 1.773 177.615 175.900 -0.096 0.000 1.123 30 Y CA 1.391 59.446 58.100 -0.075 0.000 1.142 30 Y CB -0.465 37.953 38.460 -0.070 0.000 1.006 30 Y HN 0.215 nan 8.280 nan 0.000 0.518 31 F N 0.927 120.804 119.950 -0.122 0.000 2.186 31 F HA -0.054 4.470 4.527 -0.005 0.000 0.299 31 F C 2.422 178.149 175.800 -0.121 0.000 1.090 31 F CA 1.662 59.537 58.000 -0.208 0.000 1.307 31 F CB -0.787 38.235 39.000 0.038 0.000 1.019 31 F HN 0.107 nan 8.300 nan 0.000 0.489 32 E N 0.553 120.832 120.200 0.131 0.000 2.058 32 E HA -0.263 4.085 4.350 -0.004 0.000 0.194 32 E C 1.830 178.439 176.600 0.015 0.000 0.997 32 E CA 1.778 58.229 56.400 0.084 0.000 0.801 32 E CB -0.354 29.392 29.700 0.076 0.000 0.746 32 E HN 0.366 nan 8.360 nan 0.000 0.450 33 D N -1.108 119.273 120.400 -0.032 0.000 2.149 33 D HA -0.165 4.473 4.640 -0.004 0.000 0.198 33 D C 1.649 177.902 176.300 -0.079 0.000 0.990 33 D CA 0.748 54.718 54.000 -0.050 0.000 0.839 33 D CB -0.086 40.684 40.800 -0.051 0.000 0.948 33 D HN 0.152 nan 8.370 nan 0.000 0.460 34 L N -0.219 120.909 121.223 -0.158 0.000 2.265 34 L HA 0.126 4.464 4.340 -0.004 0.000 0.215 34 L C 2.138 178.982 176.870 -0.043 0.000 1.117 34 L CA 1.915 56.669 54.840 -0.143 0.000 0.782 34 L CB -0.856 41.056 42.059 -0.244 0.000 0.914 34 L HN 0.462 nan 8.230 nan 0.000 0.441 35 G N -1.445 107.351 108.800 -0.007 0.000 2.176 35 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.232 35 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.232 35 G C 0.408 175.330 174.900 0.037 0.000 0.986 35 G CA 0.097 45.209 45.100 0.019 0.000 0.643 35 G HN 0.266 nan 8.290 nan 0.000 0.522 36 L N 1.395 122.657 121.223 0.066 0.000 2.387 36 L HA 0.342 4.680 4.340 -0.004 0.000 0.267 36 L C 1.604 178.547 176.870 0.122 0.000 1.197 36 L CA -0.334 54.570 54.840 0.107 0.000 1.070 36 L CB 0.387 42.537 42.059 0.151 0.000 1.349 36 L HN 0.250 nan 8.230 nan 0.000 0.422 37 E N 1.861 122.096 120.200 0.057 0.000 2.153 37 E HA -0.156 4.191 4.350 -0.004 0.000 0.194 37 E C 2.003 178.629 176.600 0.043 0.000 0.988 37 E CA 1.111 57.543 56.400 0.054 0.000 0.811 37 E CB 0.171 29.883 29.700 0.020 0.000 0.746 37 E HN 0.873 nan 8.360 nan 0.000 0.466 38 G N 0.082 108.877 108.800 -0.009 0.000 2.408 38 G HA2 -0.193 3.764 3.960 -0.004 0.000 0.215 38 G HA3 -0.193 3.764 3.960 -0.004 0.000 0.215 38 G C 1.208 176.041 174.900 -0.111 0.000 1.156 38 G CA 0.069 45.123 45.100 -0.077 0.000 0.793 38 G HN 0.122 nan 8.290 nan 0.000 0.535 39 F N 1.781 121.612 119.950 -0.198 0.000 2.075 39 F HA 0.012 4.537 4.527 -0.005 0.000 0.297 39 F C 3.109 178.827 175.800 -0.136 0.000 1.113 39 F CA 1.261 59.007 58.000 -0.424 0.000 1.218 39 F CB -0.299 38.057 39.000 -1.072 0.000 0.984 39 F HN 0.225 nan 8.300 nan 0.000 0.472 40 A N 0.299 123.257 122.820 0.230 0.000 1.892 40 A HA -0.264 4.054 4.320 -0.004 0.000 0.218 40 A C 2.087 179.820 177.584 0.247 0.000 1.188 40 A CA 2.240 54.461 52.037 0.308 0.000 0.631 40 A CB -0.960 18.195 19.000 0.259 0.000 0.822 40 A HN 0.396 nan 8.150 nan 0.000 0.447 41 N N -1.555 117.247 118.700 0.170 0.000 2.120 41 N HA -0.193 4.545 4.740 -0.004 0.000 0.188 41 N C 1.419 177.016 175.510 0.145 0.000 1.024 41 N CA 1.476 54.604 53.050 0.130 0.000 0.852 41 N CB -0.606 37.924 38.487 0.071 0.000 1.003 41 N HN 0.775 nan 8.380 nan 0.000 0.424 42 W N 1.432 122.712 121.300 -0.032 0.000 2.318 42 W HA -0.128 4.529 4.660 -0.004 0.000 0.313 42 W C 2.167 178.682 176.519 -0.008 0.000 1.221 42 W CA 1.326 58.642 57.345 -0.049 0.000 1.266 42 W CB -0.068 29.330 29.460 -0.105 0.000 1.150 42 W HN -0.032 nan 8.180 nan 0.000 0.496 43 M N 0.560 120.453 119.600 0.489 0.000 2.117 43 M HA -0.188 4.289 4.480 -0.004 0.000 0.262 43 M C 1.817 178.240 176.300 0.205 0.000 1.065 43 M CA 1.823 57.356 55.300 0.388 0.000 1.114 43 M CB -1.333 31.550 32.600 0.471 0.000 1.361 43 M HN 0.074 nan 8.290 nan 0.000 0.408 44 K N 0.167 120.687 120.400 0.201 0.000 2.063 44 K HA -0.108 4.210 4.320 -0.004 0.000 0.208 44 K C 2.077 178.669 176.600 -0.013 0.000 1.048 44 K CA 1.623 57.992 56.287 0.137 0.000 0.928 44 K CB -0.399 32.186 32.500 0.141 0.000 0.713 44 K HN 0.299 nan 8.250 nan 0.000 0.442 45 A N 1.317 124.074 122.820 -0.104 0.000 1.940 45 A HA -0.268 4.050 4.320 -0.004 0.000 0.219 45 A C 2.201 179.607 177.584 -0.296 0.000 1.176 45 A CA 1.765 53.669 52.037 -0.221 0.000 0.631 45 A CB -0.487 18.317 19.000 -0.325 0.000 0.814 45 A HN 0.276 nan 8.150 nan 0.000 0.446 46 Q N -0.244 119.321 119.800 -0.392 0.000 2.046 46 Q HA 0.007 4.345 4.340 -0.004 0.000 0.200 46 Q C 2.108 178.032 176.000 -0.128 0.000 0.975 46 Q CA 2.075 57.627 55.803 -0.418 0.000 0.836 46 Q CB -0.639 27.709 28.738 -0.652 0.000 0.896 46 Q HN 0.542 nan 8.270 nan 0.000 0.428 47 A N 0.629 123.473 122.820 0.041 0.000 1.884 47 A HA -0.330 3.987 4.320 -0.004 0.000 0.219 47 A C 2.017 179.606 177.584 0.008 0.000 1.197 47 A CA 2.088 54.200 52.037 0.124 0.000 0.637 47 A CB -0.959 18.114 19.000 0.122 0.000 0.827 47 A HN 0.602 nan 8.150 nan 0.000 0.450 48 E N -1.086 119.080 120.200 -0.057 0.000 2.097 48 E HA -0.241 4.106 4.350 -0.004 0.000 0.196 48 E C 2.139 178.683 176.600 -0.094 0.000 1.000 48 E CA 1.325 57.678 56.400 -0.079 0.000 0.804 48 E CB -0.135 29.510 29.700 -0.093 0.000 0.740 48 E HN 0.786 nan 8.360 nan 0.000 0.454 49 E N 0.314 120.427 120.200 -0.145 0.000 2.110 49 E HA -0.216 4.131 4.350 -0.004 0.000 0.193 49 E C 1.801 178.207 176.600 -0.323 0.000 0.988 49 E CA 0.835 57.104 56.400 -0.218 0.000 0.804 49 E CB 0.211 29.755 29.700 -0.261 0.000 0.745 49 E HN 0.183 nan 8.360 nan 0.000 0.458 50 E N 0.503 120.597 120.200 -0.176 0.000 2.106 50 E HA -0.153 4.195 4.350 -0.004 0.000 0.192 50 E C 2.240 178.880 176.600 0.066 0.000 0.984 50 E CA 0.611 56.979 56.400 -0.054 0.000 0.806 50 E CB -0.215 29.584 29.700 0.165 0.000 0.750 50 E HN 0.439 nan 8.360 nan 0.000 0.458 51 I N 1.013 121.607 120.570 0.040 0.000 2.264 51 I HA -0.224 3.944 4.170 -0.004 0.000 0.248 51 I C 2.471 178.637 176.117 0.082 0.000 1.111 51 I CA 1.349 62.683 61.300 0.057 0.000 1.382 51 I CB -0.597 37.405 38.000 0.003 0.000 1.060 51 I HN 0.122 nan 8.210 nan 0.000 0.418 52 G N -0.258 108.566 108.800 0.040 0.000 2.440 52 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.218 52 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.218 52 G C 1.407 176.454 174.900 0.245 0.000 1.154 52 G CA 0.862 46.011 45.100 0.081 0.000 0.767 52 G HN 0.482 nan 8.290 nan 0.000 0.552 53 H N 0.331 119.557 119.070 0.260 0.000 2.389 53 H HA 0.064 4.618 4.556 -0.004 0.000 0.299 53 H C 2.994 178.659 175.328 0.563 0.000 1.081 53 H CA 0.457 56.788 56.048 0.473 0.000 1.345 53 H CB 0.142 30.267 29.762 0.605 0.000 1.393 53 H HN 0.444 nan 8.280 nan 0.000 0.520 54 A N 1.326 124.456 122.820 0.517 0.000 1.877 54 A HA -0.155 4.163 4.320 -0.004 0.000 0.216 54 A C 2.387 180.223 177.584 0.420 0.000 1.186 54 A CA 1.174 53.473 52.037 0.437 0.000 0.620 54 A CB -0.860 18.297 19.000 0.262 0.000 0.822 54 A HN 0.284 nan 8.150 nan 0.000 0.443 55 L N -1.234 120.149 121.223 0.266 0.000 2.081 55 L HA -0.255 4.083 4.340 -0.004 0.000 0.212 55 L C 2.870 179.901 176.870 0.268 0.000 1.080 55 L CA 1.735 56.681 54.840 0.176 0.000 0.754 55 L CB -0.468 41.613 42.059 0.037 0.000 0.893 55 L HN 0.374 nan 8.230 nan 0.000 0.433 56 R N -1.017 119.647 120.500 0.272 0.000 2.096 56 R HA -0.157 4.180 4.340 -0.004 0.000 0.235 56 R C 2.193 178.691 176.300 0.329 0.000 1.127 56 R CA 1.498 57.734 56.100 0.227 0.000 0.968 56 R CB -0.314 30.042 30.300 0.093 0.000 0.861 56 R HN 0.166 nan 8.270 nan 0.000 0.440 57 F N -1.019 119.197 119.950 0.443 0.000 2.113 57 F HA -0.203 4.321 4.527 -0.004 0.000 0.297 57 F C 2.233 178.186 175.800 0.254 0.000 1.103 57 F CA 1.310 59.512 58.000 0.337 0.000 1.248 57 F CB -0.702 38.442 39.000 0.239 0.000 0.999 57 F HN 0.022 nan 8.300 nan 0.000 0.475 58 Y N 1.618 122.113 120.300 0.325 0.000 2.128 58 Y HA -0.279 4.269 4.550 -0.004 0.000 0.284 58 Y C 2.183 178.234 175.900 0.252 0.000 1.154 58 Y CA 1.831 60.079 58.100 0.247 0.000 1.149 58 Y CB -0.943 37.665 38.460 0.246 0.000 0.976 58 Y HN -0.029 nan 8.280 nan 0.000 0.505 59 N N -0.727 118.319 118.700 0.577 0.000 2.223 59 N HA -0.224 4.514 4.740 -0.004 0.000 0.185 59 N C 1.698 177.317 175.510 0.181 0.000 1.016 59 N CA 1.632 54.905 53.050 0.372 0.000 0.863 59 N CB -0.921 37.722 38.487 0.259 0.000 0.983 59 N HN 0.590 nan 8.380 nan 0.000 0.429 60 Y N 1.339 121.615 120.300 -0.040 0.000 2.206 60 Y HA 0.074 4.621 4.550 -0.004 0.000 0.292 60 Y C 2.110 177.857 175.900 -0.256 0.000 1.123 60 Y CA 0.894 58.829 58.100 -0.275 0.000 1.142 60 Y CB -0.373 37.566 38.460 -0.869 0.000 1.006 60 Y HN -0.090 nan 8.280 nan 0.000 0.518 61 I N -0.627 119.751 120.570 -0.320 0.000 2.151 61 I HA -0.409 3.758 4.170 -0.004 0.000 0.243 61 I C 1.842 177.644 176.117 -0.525 0.000 1.080 61 I CA 1.849 62.868 61.300 -0.468 0.000 1.339 61 I CB -0.651 37.084 38.000 -0.442 0.000 1.039 61 I HN 0.198 nan 8.210 nan 0.000 0.409 62 Y N 0.765 120.900 120.300 -0.276 0.000 2.352 62 Y HA -0.218 4.330 4.550 -0.004 0.000 0.292 62 Y C 2.235 178.011 175.900 -0.208 0.000 1.136 62 Y CA 1.140 59.100 58.100 -0.233 0.000 1.227 62 Y CB -0.562 37.770 38.460 -0.214 0.000 0.991 62 Y HN 0.217 nan 8.280 nan 0.000 0.545 63 D N -0.569 119.760 120.400 -0.120 0.000 2.219 63 D HA -0.075 4.563 4.640 -0.004 0.000 0.205 63 D C 1.543 177.707 176.300 -0.228 0.000 0.970 63 D CA 0.838 54.753 54.000 -0.142 0.000 0.851 63 D CB 0.004 40.730 40.800 -0.124 0.000 0.943 63 D HN 0.167 nan 8.370 nan 0.000 0.488 64 R N 0.525 120.794 120.500 -0.387 0.000 2.388 64 R HA 0.108 4.445 4.340 -0.004 0.000 0.247 64 R C 0.364 176.525 176.300 -0.231 0.000 0.931 64 R CA -0.230 55.661 56.100 -0.347 0.000 1.082 64 R CB -0.724 29.263 30.300 -0.522 0.000 1.135 64 R HN 0.031 nan 8.270 nan 0.000 0.525 65 N N -0.465 118.128 118.700 -0.179 0.000 2.850 65 N HA -0.142 4.595 4.740 -0.004 0.000 0.249 65 N C 0.218 175.639 175.510 -0.148 0.000 1.060 65 N CA 1.047 54.032 53.050 -0.107 0.000 0.825 65 N CB -1.071 37.368 38.487 -0.080 0.000 1.132 65 N HN 0.430 nan 8.380 nan 0.000 0.564 66 G N -0.124 108.519 108.800 -0.261 0.000 2.553 66 G HA2 0.495 4.453 3.960 -0.004 0.000 0.278 66 G HA3 0.495 4.453 3.960 -0.004 0.000 0.278 66 G C -0.288 174.357 174.900 -0.425 0.000 1.349 66 G CA -0.137 44.780 45.100 -0.305 0.000 1.037 66 G HN 0.441 nan 8.290 nan 0.000 0.508 67 R N -1.249 119.018 120.500 -0.389 0.000 2.561 67 R HA 0.500 4.837 4.340 -0.004 0.000 0.297 67 R C -0.965 175.097 176.300 -0.396 0.000 0.969 67 R CA -0.577 55.303 56.100 -0.367 0.000 0.879 67 R CB 1.562 31.779 30.300 -0.138 0.000 1.178 67 R HN 0.304 nan 8.270 nan 0.000 0.445 68 V N 3.953 123.603 119.914 -0.439 0.000 2.583 68 V HA 0.295 4.413 4.120 -0.004 0.000 0.287 68 V C 0.064 176.118 176.094 -0.067 0.000 1.051 68 V CA -0.118 62.041 62.300 -0.235 0.000 1.010 68 V CB 1.291 33.017 31.823 -0.162 0.000 0.988 68 V HN 0.822 nan 8.190 nan 0.000 0.478 69 E N 4.618 124.795 120.200 -0.038 0.000 2.234 69 E HA 0.525 4.872 4.350 -0.004 0.000 0.266 69 E C -1.513 175.100 176.600 0.022 0.000 0.877 69 E CA -0.724 55.676 56.400 -0.000 0.000 0.758 69 E CB 1.528 31.220 29.700 -0.014 0.000 1.170 69 E HN 0.609 nan 8.360 nan 0.000 0.415 70 L N 4.720 125.969 121.223 0.042 0.000 2.264 70 L HA 0.410 4.747 4.340 -0.004 0.000 0.289 70 L C -0.123 176.765 176.870 0.031 0.000 1.044 70 L CA -0.773 54.096 54.840 0.049 0.000 0.807 70 L CB 0.920 43.020 42.059 0.067 0.000 1.192 70 L HN 0.547 nan 8.230 nan 0.000 0.425 71 D N 1.661 122.077 120.400 0.026 0.000 2.549 71 D HA 0.238 4.876 4.640 -0.004 0.000 0.270 71 D C -0.141 176.172 176.300 0.022 0.000 1.181 71 D CA -0.572 53.439 54.000 0.018 0.000 1.070 71 D CB 0.943 41.750 40.800 0.012 0.000 1.154 71 D HN 0.536 nan 8.370 nan 0.000 0.602 72 E N -0.240 119.971 120.200 0.018 0.000 2.408 72 E HA 0.331 4.678 4.350 -0.004 0.000 0.259 72 E C -0.427 176.196 176.600 0.038 0.000 1.110 72 E CA -0.208 56.205 56.400 0.022 0.000 0.929 72 E CB 0.553 30.265 29.700 0.021 0.000 0.971 72 E HN 0.270 nan 8.360 nan 0.000 0.438 73 I N 2.589 123.188 120.570 0.050 0.000 2.354 73 I HA 0.275 4.442 4.170 -0.004 0.000 0.286 73 I C -2.122 174.112 176.117 0.194 0.000 1.007 73 I CA -2.398 58.974 61.300 0.121 0.000 1.167 73 I CB 1.175 39.205 38.000 0.050 0.000 1.320 73 I HN 0.442 nan 8.210 nan 0.000 0.458 74 P HA 0.087 nan 4.420 nan 0.000 0.272 74 P C -0.538 176.938 177.300 0.294 0.000 1.230 74 P CA -0.697 62.474 63.100 0.118 0.000 0.788 74 P CB 0.578 32.229 31.700 -0.082 0.000 0.949 75 K N 2.959 123.482 120.400 0.205 0.000 2.451 75 K HA 0.112 4.430 4.320 -0.004 0.000 0.280 75 K C -1.961 174.750 176.600 0.186 0.000 1.020 75 K CA -1.059 55.344 56.287 0.193 0.000 1.008 75 K CB -0.262 32.290 32.500 0.086 0.000 0.917 75 K HN 0.340 nan 8.250 nan 0.000 0.478 76 P HA 0.340 nan 4.420 nan 0.000 0.280 76 P C -2.675 174.594 177.300 -0.052 0.000 1.272 76 P CA -1.705 61.466 63.100 0.118 0.000 0.819 76 P CB -0.012 31.627 31.700 -0.101 0.000 1.122 77 P HA 0.100 nan 4.420 nan 0.000 0.267 77 P C 0.719 177.756 177.300 -0.439 0.000 1.200 77 P CA 0.087 62.977 63.100 -0.349 0.000 0.772 77 P CB 0.563 31.922 31.700 -0.568 0.000 0.855 78 K N 0.865 120.981 120.400 -0.472 0.000 2.284 78 K HA 0.074 4.391 4.320 -0.004 0.000 0.198 78 K C 0.396 176.749 176.600 -0.411 0.000 1.048 78 K CA 0.755 56.846 56.287 -0.326 0.000 0.987 78 K CB 0.436 32.811 32.500 -0.207 0.000 0.800 78 K HN 0.466 nan 8.250 nan 0.000 0.486 79 E N -0.968 118.715 120.200 -0.861 0.000 2.413 79 E HA 0.255 4.603 4.350 -0.004 0.000 0.277 79 E C -1.724 174.180 176.600 -1.160 0.000 0.958 79 E CA -0.946 55.059 56.400 -0.659 0.000 0.779 79 E CB 1.319 30.808 29.700 -0.352 0.000 1.278 79 E HN 0.065 nan 8.360 nan 0.000 0.456 80 W N 1.229 122.061 121.300 -0.779 0.000 3.029 80 W HA 0.198 4.855 4.660 -0.005 0.000 0.339 80 W C 0.808 177.163 176.519 -0.273 0.000 1.198 80 W CA -0.419 56.585 57.345 -0.568 0.000 1.148 80 W CB 1.715 30.738 29.460 -0.729 0.000 1.451 80 W HN 0.778 nan 8.180 nan 0.000 0.564 81 E N 0.783 121.030 120.200 0.078 0.000 2.285 81 E HA -0.035 4.313 4.350 -0.004 0.000 0.194 81 E C 0.307 177.001 176.600 0.156 0.000 0.997 81 E CA 1.202 57.653 56.400 0.086 0.000 0.845 81 E CB 0.425 30.155 29.700 0.049 0.000 0.782 81 E HN 0.330 nan 8.360 nan 0.000 0.491 82 S N -2.054 113.771 115.700 0.209 0.000 2.597 82 S HA 0.226 4.693 4.470 -0.004 0.000 0.274 82 S C -2.607 172.146 174.600 0.256 0.000 1.132 82 S CA -1.075 57.263 58.200 0.230 0.000 0.835 82 S CB 1.459 64.738 63.200 0.131 0.000 1.092 82 S HN -0.246 nan 8.310 nan 0.000 0.457 83 P HA -0.153 nan 4.420 nan 0.000 0.218 83 P C 1.704 179.158 177.300 0.258 0.000 1.154 83 P CA 1.204 64.475 63.100 0.286 0.000 0.872 83 P CB -0.006 31.707 31.700 0.022 0.000 0.790 84 L N -0.443 120.871 121.223 0.152 0.000 2.017 84 L HA -0.132 4.205 4.340 -0.004 0.000 0.208 84 L C 2.017 178.987 176.870 0.167 0.000 1.073 84 L CA 2.111 57.037 54.840 0.142 0.000 0.745 84 L CB -1.181 40.930 42.059 0.087 0.000 0.894 84 L HN -0.265 nan 8.230 nan 0.000 0.432 85 K N -0.167 120.320 120.400 0.145 0.000 2.148 85 K HA 0.034 4.352 4.320 -0.004 0.000 0.204 85 K C 2.095 178.741 176.600 0.076 0.000 1.050 85 K CA 1.199 57.577 56.287 0.151 0.000 0.942 85 K CB -0.556 32.048 32.500 0.175 0.000 0.724 85 K HN 0.500 nan 8.250 nan 0.000 0.446 86 A N -0.321 122.428 122.820 -0.117 0.000 1.908 86 A HA -0.154 4.163 4.320 -0.004 0.000 0.218 86 A C 2.001 179.415 177.584 -0.282 0.000 1.181 86 A CA 1.400 53.044 52.037 -0.654 0.000 0.627 86 A CB -0.741 17.837 19.000 -0.704 0.000 0.818 86 A HN 0.305 nan 8.150 nan 0.000 0.445 87 F N -0.069 119.859 119.950 -0.037 0.000 2.367 87 F HA -0.025 4.500 4.527 -0.004 0.000 0.298 87 F C 2.394 178.250 175.800 0.094 0.000 1.094 87 F CA 1.394 59.416 58.000 0.037 0.000 1.409 87 F CB -0.031 38.984 39.000 0.026 0.000 1.064 87 F HN 0.308 nan 8.300 nan 0.000 0.528 88 E N -0.015 120.328 120.200 0.239 0.000 2.077 88 E HA -0.217 4.130 4.350 -0.004 0.000 0.193 88 E C 2.392 179.139 176.600 0.245 0.000 0.989 88 E CA 1.018 57.565 56.400 0.245 0.000 0.800 88 E CB -0.253 29.565 29.700 0.196 0.000 0.746 88 E HN 0.389 nan 8.360 nan 0.000 0.452 89 A N 1.488 124.406 122.820 0.163 0.000 1.873 89 A HA -0.103 4.214 4.320 -0.004 0.000 0.215 89 A C 2.411 180.114 177.584 0.197 0.000 1.186 89 A CA 1.622 53.770 52.037 0.186 0.000 0.616 89 A CB -0.720 18.426 19.000 0.244 0.000 0.823 89 A HN 0.296 nan 8.150 nan 0.000 0.442 90 A N -1.328 121.557 122.820 0.109 0.000 1.892 90 A HA -0.213 4.104 4.320 -0.004 0.000 0.218 90 A C 2.166 179.983 177.584 0.387 0.000 1.188 90 A CA 1.948 54.129 52.037 0.240 0.000 0.631 90 A CB -0.963 18.050 19.000 0.022 0.000 0.822 90 A HN 0.685 nan 8.150 nan 0.000 0.447 91 Y N 0.626 121.049 120.300 0.205 0.000 2.165 91 Y HA -0.170 4.378 4.550 -0.004 0.000 0.286 91 Y C 2.376 178.400 175.900 0.206 0.000 1.155 91 Y CA 1.983 60.209 58.100 0.210 0.000 1.164 91 Y CB -0.142 38.428 38.460 0.183 0.000 0.978 91 Y HN 0.344 nan 8.280 nan 0.000 0.513 92 E N -1.368 118.966 120.200 0.223 0.000 2.152 92 E HA -0.196 4.152 4.350 -0.004 0.000 0.192 92 E C 2.045 178.729 176.600 0.141 0.000 0.983 92 E CA 1.207 57.669 56.400 0.102 0.000 0.818 92 E CB -0.447 29.339 29.700 0.143 0.000 0.758 92 E HN 0.645 nan 8.360 nan 0.000 0.467 93 H N 1.014 120.179 119.070 0.159 0.000 2.357 93 H HA -0.028 4.526 4.556 -0.004 0.000 0.301 93 H C 1.854 177.333 175.328 0.251 0.000 1.082 93 H CA 1.501 57.678 56.048 0.215 0.000 1.342 93 H CB 0.420 30.296 29.762 0.190 0.000 1.389 93 H HN -0.029 nan 8.280 nan 0.000 0.511 94 E N 0.669 121.044 120.200 0.292 0.000 2.150 94 E HA -0.135 4.212 4.350 -0.004 0.000 0.193 94 E C 2.086 178.703 176.600 0.029 0.000 0.985 94 E CA 0.756 57.282 56.400 0.209 0.000 0.814 94 E CB -0.032 29.831 29.700 0.271 0.000 0.752 94 E HN 0.493 nan 8.360 nan 0.000 0.466 95 K N -0.044 120.323 120.400 -0.055 0.000 2.097 95 K HA -0.145 4.173 4.320 -0.004 0.000 0.206 95 K C 1.992 178.565 176.600 -0.045 0.000 1.049 95 K CA 1.113 57.339 56.287 -0.101 0.000 0.933 95 K CB -0.266 32.132 32.500 -0.171 0.000 0.717 95 K HN 0.050 nan 8.250 nan 0.000 0.442 96 F N 1.487 121.338 119.950 -0.165 0.000 2.146 96 F HA -0.177 4.348 4.527 -0.004 0.000 0.298 96 F C 1.698 177.376 175.800 -0.203 0.000 1.096 96 F CA 1.078 58.967 58.000 -0.184 0.000 1.275 96 F CB -0.031 38.829 39.000 -0.233 0.000 1.008 96 F HN -0.113 nan 8.300 nan 0.000 0.480 97 I N 0.059 120.429 120.570 -0.333 0.000 2.286 97 I HA -0.253 3.914 4.170 -0.004 0.000 0.248 97 I C 2.475 178.369 176.117 -0.372 0.000 1.115 97 I CA 1.294 62.379 61.300 -0.358 0.000 1.392 97 I CB -1.773 36.199 38.000 -0.047 0.000 1.065 97 I HN 0.155 nan 8.210 nan 0.000 0.418 98 S N 0.719 116.220 115.700 -0.333 0.000 2.355 98 S HA -0.166 4.301 4.470 -0.004 0.000 0.222 98 S C 1.949 176.050 174.600 -0.832 0.000 1.031 98 S CA 1.132 59.003 58.200 -0.548 0.000 0.993 98 S CB -0.156 62.792 63.200 -0.419 0.000 0.859 98 S HN 0.401 nan 8.310 nan 0.000 0.453 99 K N 1.278 121.391 120.400 -0.479 0.000 2.044 99 K HA -0.102 4.215 4.320 -0.004 0.000 0.210 99 K C 2.466 178.876 176.600 -0.317 0.000 1.049 99 K CA 1.695 57.824 56.287 -0.264 0.000 0.927 99 K CB -0.310 32.120 32.500 -0.117 0.000 0.713 99 K HN 0.207 nan 8.250 nan 0.000 0.443 100 S N 1.032 116.441 115.700 -0.485 0.000 2.359 100 S HA -0.134 4.334 4.470 -0.004 0.000 0.224 100 S C 1.912 176.354 174.600 -0.264 0.000 1.035 100 S CA 1.146 59.101 58.200 -0.409 0.000 1.018 100 S CB -0.251 62.621 63.200 -0.547 0.000 0.876 100 S HN 0.170 nan 8.310 nan 0.000 0.448 101 I N 0.891 121.276 120.570 -0.309 0.000 2.208 101 I HA -0.172 3.995 4.170 -0.004 0.000 0.245 101 I C 2.175 178.265 176.117 -0.045 0.000 1.097 101 I CA 1.543 62.737 61.300 -0.178 0.000 1.363 101 I CB -1.549 36.348 38.000 -0.171 0.000 1.051 101 I HN 0.268 nan 8.210 nan 0.000 0.413 102 Y N 1.213 121.480 120.300 -0.055 0.000 2.165 102 Y HA -0.217 4.330 4.550 -0.004 0.000 0.286 102 Y C 2.698 178.575 175.900 -0.039 0.000 1.155 102 Y CA 1.087 59.164 58.100 -0.039 0.000 1.164 102 Y CB -1.150 37.287 38.460 -0.039 0.000 0.978 102 Y HN 0.187 nan 8.280 nan 0.000 0.513 103 E N 0.263 120.518 120.200 0.091 0.000 2.051 103 E HA -0.151 4.196 4.350 -0.004 0.000 0.192 103 E C 2.281 178.895 176.600 0.023 0.000 0.991 103 E CA 1.035 57.455 56.400 0.033 0.000 0.799 103 E CB -0.582 29.108 29.700 -0.017 0.000 0.748 103 E HN 0.393 nan 8.360 nan 0.000 0.449 104 L N -0.294 120.934 121.223 0.009 0.000 2.042 104 L HA -0.219 4.118 4.340 -0.004 0.000 0.210 104 L C 2.382 179.285 176.870 0.055 0.000 1.076 104 L CA 1.192 56.050 54.840 0.031 0.000 0.749 104 L CB -0.523 41.563 42.059 0.044 0.000 0.893 104 L HN 0.197 nan 8.230 nan 0.000 0.432 105 A N -0.245 122.616 122.820 0.069 0.000 1.940 105 A HA -0.206 4.111 4.320 -0.004 0.000 0.219 105 A C 2.450 180.056 177.584 0.036 0.000 1.176 105 A CA 1.912 53.989 52.037 0.067 0.000 0.631 105 A CB -0.590 18.466 19.000 0.095 0.000 0.814 105 A HN 0.453 nan 8.150 nan 0.000 0.446 106 A N -0.817 122.024 122.820 0.034 0.000 1.874 106 A HA 0.138 4.456 4.320 -0.004 0.000 0.214 106 A C 2.066 179.650 177.584 -0.000 0.000 1.189 106 A CA 1.363 53.407 52.037 0.011 0.000 0.615 106 A CB -0.629 18.378 19.000 0.013 0.000 0.830 106 A HN 0.592 nan 8.150 nan 0.000 0.443 107 L N 0.224 121.452 121.223 0.008 0.000 1.997 107 L HA -0.213 4.125 4.340 -0.004 0.000 0.216 107 L C 2.715 179.583 176.870 -0.003 0.000 1.074 107 L CA 2.431 57.273 54.840 0.003 0.000 0.763 107 L CB -0.796 41.269 42.059 0.010 0.000 0.890 107 L HN 0.382 nan 8.230 nan 0.000 0.434 108 A N -0.963 121.863 122.820 0.009 0.000 1.873 108 A HA -0.290 4.027 4.320 -0.004 0.000 0.218 108 A C 2.181 179.727 177.584 -0.064 0.000 1.193 108 A CA 2.083 54.117 52.037 -0.004 0.000 0.629 108 A CB -0.813 18.205 19.000 0.030 0.000 0.826 108 A HN 0.626 nan 8.150 nan 0.000 0.447 109 E N -0.469 119.689 120.200 -0.070 0.000 2.058 109 E HA -0.244 4.103 4.350 -0.004 0.000 0.194 109 E C 2.143 178.672 176.600 -0.118 0.000 0.997 109 E CA 1.442 57.770 56.400 -0.121 0.000 0.801 109 E CB -0.209 29.446 29.700 -0.074 0.000 0.746 109 E HN 0.917 nan 8.360 nan 0.000 0.450 110 E N 0.940 121.100 120.200 -0.067 0.000 2.208 110 E HA -0.187 4.160 4.350 -0.004 0.000 0.193 110 E C 1.117 177.687 176.600 -0.050 0.000 0.988 110 E CA 0.883 57.252 56.400 -0.050 0.000 0.828 110 E CB -0.058 29.625 29.700 -0.028 0.000 0.763 110 E HN 0.302 nan 8.360 nan 0.000 0.478 111 E N 1.005 121.172 120.200 -0.054 0.000 2.476 111 E HA 0.031 4.378 4.350 -0.004 0.000 0.191 111 E C -0.286 176.274 176.600 -0.066 0.000 1.064 111 E CA -0.126 56.248 56.400 -0.042 0.000 0.866 111 E CB 0.006 29.692 29.700 -0.023 0.000 0.952 111 E HN 0.192 nan 8.360 nan 0.000 0.492 112 K N 1.588 121.905 120.400 -0.138 0.000 3.012 112 K HA -0.181 4.136 4.320 -0.004 0.000 0.259 112 K C -0.291 176.180 176.600 -0.215 0.000 0.989 112 K CA 0.620 56.753 56.287 -0.256 0.000 0.728 112 K CB -0.923 31.523 32.500 -0.091 0.000 1.260 112 K HN 0.106 nan 8.250 nan 0.000 0.480 113 D N 0.177 120.483 120.400 -0.156 0.000 2.522 113 D HA 0.082 4.719 4.640 -0.004 0.000 0.218 113 D C 0.649 176.939 176.300 -0.018 0.000 1.149 113 D CA -0.298 53.690 54.000 -0.019 0.000 0.981 113 D CB 0.003 40.817 40.800 0.023 0.000 1.041 113 D HN 0.165 nan 8.370 nan 0.000 0.518 114 Y N 0.992 121.332 120.300 0.066 0.000 2.241 114 Y HA -0.222 4.325 4.550 -0.004 0.000 0.286 114 Y C 2.641 178.599 175.900 0.097 0.000 1.166 114 Y CA 0.970 59.112 58.100 0.070 0.000 1.203 114 Y CB -0.156 38.338 38.460 0.056 0.000 0.977 114 Y HN 0.277 nan 8.280 nan 0.000 0.529 115 S N -0.737 115.121 115.700 0.264 0.000 2.348 115 S HA -0.182 4.285 4.470 -0.004 0.000 0.221 115 S C 2.135 176.893 174.600 0.263 0.000 1.033 115 S CA 1.853 60.210 58.200 0.262 0.000 1.010 115 S CB -0.596 62.758 63.200 0.257 0.000 0.891 115 S HN 0.482 nan 8.310 nan 0.000 0.442 116 T N 1.644 116.354 114.554 0.260 0.000 2.788 116 T HA -0.099 4.249 4.350 -0.004 0.000 0.268 116 T C 1.903 176.695 174.700 0.154 0.000 1.044 116 T CA 1.469 63.671 62.100 0.170 0.000 1.139 116 T CB -0.237 68.758 68.868 0.212 0.000 0.867 116 T HN 0.214 nan 8.240 nan 0.000 0.454 117 R N 1.793 122.366 120.500 0.121 0.000 2.096 117 R HA 0.057 4.395 4.340 -0.004 0.000 0.235 117 R C 2.301 178.663 176.300 0.104 0.000 1.127 117 R CA 1.722 57.877 56.100 0.092 0.000 0.968 117 R CB -0.872 29.452 30.300 0.039 0.000 0.861 117 R HN 0.345 nan 8.270 nan 0.000 0.440 118 A N -0.227 122.673 122.820 0.133 0.000 1.897 118 A HA -0.087 4.230 4.320 -0.004 0.000 0.215 118 A C 2.115 179.762 177.584 0.105 0.000 1.181 118 A CA 1.216 53.327 52.037 0.123 0.000 0.620 118 A CB -0.867 18.221 19.000 0.147 0.000 0.821 118 A HN 0.553 nan 8.150 nan 0.000 0.443 119 F N 0.701 120.584 119.950 -0.113 0.000 2.216 119 F HA -0.100 4.424 4.527 -0.004 0.000 0.300 119 F C 1.522 177.284 175.800 -0.063 0.000 1.085 119 F CA 1.518 59.382 58.000 -0.227 0.000 1.326 119 F CB -0.228 38.298 39.000 -0.791 0.000 1.027 119 F HN 0.117 nan 8.300 nan 0.000 0.497 120 L N 0.318 121.419 121.223 -0.203 0.000 2.376 120 L HA -0.087 4.250 4.340 -0.004 0.000 0.219 120 L C 2.344 179.202 176.870 -0.019 0.000 1.133 120 L CA 0.566 55.288 54.840 -0.196 0.000 0.816 120 L CB -0.727 41.329 42.059 -0.005 0.000 0.933 120 L HN 0.125 nan 8.230 nan 0.000 0.449 121 E N -0.320 119.883 120.200 0.006 0.000 2.118 121 E HA -0.284 4.064 4.350 -0.004 0.000 0.195 121 E C 1.849 178.445 176.600 -0.006 0.000 0.992 121 E CA 1.486 57.897 56.400 0.019 0.000 0.804 121 E CB -0.235 29.479 29.700 0.024 0.000 0.741 121 E HN 0.615 nan 8.360 nan 0.000 0.458 122 W N 0.465 121.629 121.300 -0.227 0.000 2.342 122 W HA -0.213 4.444 4.660 -0.004 0.000 0.297 122 W C 1.787 178.046 176.519 -0.433 0.000 1.213 122 W CA 1.453 58.589 57.345 -0.348 0.000 1.251 122 W CB -0.342 28.823 29.460 -0.490 0.000 1.136 122 W HN -0.026 nan 8.180 nan 0.000 0.526 123 F N -0.300 119.614 119.950 -0.060 0.000 2.234 123 F HA -0.081 4.444 4.527 -0.004 0.000 0.296 123 F C 2.217 177.895 175.800 -0.203 0.000 1.089 123 F CA 1.291 59.208 58.000 -0.138 0.000 1.343 123 F CB -0.789 38.157 39.000 -0.089 0.000 1.040 123 F HN -0.227 nan 8.300 nan 0.000 0.498 124 I N 0.237 120.830 120.570 0.039 0.000 2.127 124 I HA -0.360 3.807 4.170 -0.004 0.000 0.241 124 I C 2.098 178.177 176.117 -0.063 0.000 1.075 124 I CA 1.333 62.657 61.300 0.041 0.000 1.334 124 I CB -0.555 37.507 38.000 0.104 0.000 1.040 124 I HN 0.164 nan 8.210 nan 0.000 0.405 125 N N 0.553 119.145 118.700 -0.180 0.000 2.166 125 N HA -0.228 4.509 4.740 -0.004 0.000 0.186 125 N C 1.833 177.123 175.510 -0.367 0.000 1.019 125 N CA 1.352 54.246 53.050 -0.259 0.000 0.856 125 N CB -0.338 37.958 38.487 -0.318 0.000 0.993 125 N HN 0.376 nan 8.380 nan 0.000 0.426 126 E N 1.142 120.979 120.200 -0.605 0.000 2.150 126 E HA -0.118 4.230 4.350 -0.004 0.000 0.193 126 E C 1.680 178.130 176.600 -0.250 0.000 0.985 126 E CA 1.124 57.155 56.400 -0.615 0.000 0.814 126 E CB -0.014 29.041 29.700 -1.073 0.000 0.752 126 E HN 0.177 nan 8.360 nan 0.000 0.466 127 Q N -0.173 119.534 119.800 -0.155 0.000 2.172 127 Q HA -0.031 4.306 4.340 -0.004 0.000 0.200 127 Q C 2.314 178.313 176.000 -0.003 0.000 0.964 127 Q CA 0.997 56.777 55.803 -0.039 0.000 0.855 127 Q CB -0.253 28.455 28.738 -0.049 0.000 0.918 127 Q HN 0.276 nan 8.270 nan 0.000 0.444 128 V N 1.823 121.724 119.914 -0.023 0.000 2.252 128 V HA -0.254 3.864 4.120 -0.004 0.000 0.249 128 V C 2.469 178.572 176.094 0.016 0.000 1.056 128 V CA 2.147 64.452 62.300 0.009 0.000 1.022 128 V CB -0.518 31.298 31.823 -0.012 0.000 0.641 128 V HN 0.406 nan 8.190 nan 0.000 0.445 129 E N -0.124 120.058 120.200 -0.031 0.000 2.077 129 E HA -0.230 4.117 4.350 -0.004 0.000 0.193 129 E C 2.215 178.850 176.600 0.058 0.000 0.989 129 E CA 1.366 57.761 56.400 -0.008 0.000 0.800 129 E CB -0.073 29.589 29.700 -0.064 0.000 0.746 129 E HN 0.617 nan 8.360 nan 0.000 0.452 130 E N 0.740 120.986 120.200 0.076 0.000 2.051 130 E HA -0.170 4.178 4.350 -0.004 0.000 0.192 130 E C 2.104 178.831 176.600 0.212 0.000 0.991 130 E CA 0.871 57.362 56.400 0.151 0.000 0.799 130 E CB -0.206 29.603 29.700 0.182 0.000 0.748 130 E HN 0.433 nan 8.360 nan 0.000 0.449 131 E N 0.646 120.969 120.200 0.204 0.000 2.058 131 E HA -0.167 4.180 4.350 -0.004 0.000 0.194 131 E C 2.063 178.853 176.600 0.316 0.000 0.997 131 E CA 1.020 57.604 56.400 0.307 0.000 0.801 131 E CB -0.116 29.725 29.700 0.235 0.000 0.746 131 E HN 0.184 nan 8.360 nan 0.000 0.450 132 A N 1.270 124.207 122.820 0.195 0.000 1.940 132 A HA -0.212 4.105 4.320 -0.004 0.000 0.219 132 A C 2.305 179.959 177.584 0.116 0.000 1.176 132 A CA 2.121 54.236 52.037 0.131 0.000 0.631 132 A CB -0.539 18.509 19.000 0.081 0.000 0.814 132 A HN 0.350 nan 8.150 nan 0.000 0.446 133 S N -1.049 114.744 115.700 0.154 0.000 2.470 133 S HA 0.006 4.473 4.470 -0.004 0.000 0.225 133 S C 1.643 176.384 174.600 0.235 0.000 1.006 133 S CA 0.991 59.298 58.200 0.179 0.000 0.934 133 S CB -0.383 62.943 63.200 0.211 0.000 0.778 133 S HN 0.202 nan 8.310 nan 0.000 0.517 134 V N 1.956 122.040 119.914 0.284 0.000 2.379 134 V HA -0.036 4.082 4.120 -0.004 0.000 0.245 134 V C 2.717 178.878 176.094 0.111 0.000 1.044 134 V CA 1.969 64.462 62.300 0.321 0.000 1.036 134 V CB -0.689 31.386 31.823 0.421 0.000 0.664 134 V HN 0.441 nan 8.190 nan 0.000 0.453 135 K N 0.808 121.188 120.400 -0.033 0.000 2.103 135 K HA -0.221 4.097 4.320 -0.004 0.000 0.207 135 K C 2.035 178.537 176.600 -0.164 0.000 1.048 135 K CA 1.666 57.782 56.287 -0.285 0.000 0.930 135 K CB -0.288 32.045 32.500 -0.278 0.000 0.716 135 K HN 0.286 nan 8.250 nan 0.000 0.444 136 K N 0.172 120.519 120.400 -0.087 0.000 2.002 136 K HA -0.011 4.306 4.320 -0.004 0.000 0.209 136 K C 1.877 178.378 176.600 -0.165 0.000 1.048 136 K CA 1.839 58.067 56.287 -0.099 0.000 0.930 136 K CB -0.143 32.323 32.500 -0.056 0.000 0.714 136 K HN 0.160 nan 8.250 nan 0.000 0.438 137 I N 0.420 120.851 120.570 -0.232 0.000 2.353 137 I HA -0.215 3.952 4.170 -0.004 0.000 0.248 137 I C 2.225 178.070 176.117 -0.454 0.000 1.119 137 I CA 0.603 61.634 61.300 -0.449 0.000 1.417 137 I CB -0.163 37.358 38.000 -0.799 0.000 1.078 137 I HN 0.189 nan 8.210 nan 0.000 0.421 138 L N 0.869 121.909 121.223 -0.305 0.000 2.012 138 L HA -0.284 4.054 4.340 -0.004 0.000 0.210 138 L C 2.104 178.897 176.870 -0.128 0.000 1.073 138 L CA 1.882 56.620 54.840 -0.169 0.000 0.748 138 L CB -0.373 41.616 42.059 -0.116 0.000 0.891 138 L HN 0.223 nan 8.230 nan 0.000 0.431 139 D N -0.219 120.103 120.400 -0.131 0.000 2.144 139 D HA -0.182 4.455 4.640 -0.004 0.000 0.199 139 D C 2.190 178.475 176.300 -0.026 0.000 0.984 139 D CA 1.159 55.114 54.000 -0.075 0.000 0.834 139 D CB -0.019 40.727 40.800 -0.091 0.000 0.955 139 D HN 0.364 nan 8.370 nan 0.000 0.465 140 K N 0.210 120.575 120.400 -0.060 0.000 2.063 140 K HA -0.067 4.251 4.320 -0.004 0.000 0.208 140 K C 2.252 178.911 176.600 0.098 0.000 1.048 140 K CA 0.602 56.919 56.287 0.049 0.000 0.928 140 K CB -0.163 32.324 32.500 -0.021 0.000 0.713 140 K HN 0.139 nan 8.250 nan 0.000 0.442 141 L N 0.980 122.193 121.223 -0.017 0.000 2.191 141 L HA -0.202 4.136 4.340 -0.004 0.000 0.212 141 L C 2.308 179.195 176.870 0.028 0.000 1.103 141 L CA 1.255 56.092 54.840 -0.005 0.000 0.769 141 L CB -0.241 41.788 42.059 -0.050 0.000 0.908 141 L HN 0.135 nan 8.230 nan 0.000 0.438 142 K N -0.461 119.967 120.400 0.048 0.000 2.062 142 K HA -0.166 4.152 4.320 -0.004 0.000 0.205 142 K C 1.873 178.531 176.600 0.097 0.000 1.051 142 K CA 1.141 57.464 56.287 0.061 0.000 0.941 142 K CB -0.139 32.394 32.500 0.055 0.000 0.719 142 K HN 0.115 nan 8.250 nan 0.000 0.440 143 F N 0.476 120.408 119.950 -0.031 0.000 2.722 143 F HA -0.045 4.480 4.527 -0.002 0.000 0.298 143 F C 1.256 177.046 175.800 -0.018 0.000 1.175 143 F CA 0.702 58.687 58.000 -0.025 0.000 1.462 143 F CB 0.086 39.065 39.000 -0.035 0.000 1.111 143 F HN -0.080 nan 8.300 nan 0.000 0.592 144 A N -0.771 121.968 122.820 -0.136 0.000 2.287 144 A HA 0.175 4.492 4.320 -0.004 0.000 0.214 144 A C 1.712 179.225 177.584 -0.118 0.000 1.228 144 A CA 0.312 52.227 52.037 -0.203 0.000 0.939 144 A CB -0.280 18.664 19.000 -0.093 0.000 0.992 144 A HN 0.270 nan 8.150 nan 0.000 0.502 145 K N 0.906 121.269 120.400 -0.062 0.000 2.463 145 K HA -0.280 4.037 4.320 -0.004 0.000 0.142 145 K C -0.433 176.148 176.600 -0.032 0.000 0.694 145 K CA 2.417 58.685 56.287 -0.032 0.000 0.875 145 K CB -0.786 31.698 32.500 -0.026 0.000 0.380 145 K HN 0.627 nan 8.250 nan 0.000 1.004 146 D N 0.329 120.706 120.400 -0.039 0.000 2.456 146 D HA 0.216 4.853 4.640 -0.004 0.000 0.219 146 D C -0.976 175.293 176.300 -0.053 0.000 1.126 146 D CA -0.099 53.881 54.000 -0.033 0.000 0.890 146 D CB 1.387 42.172 40.800 -0.024 0.000 1.025 146 D HN 0.286 nan 8.370 nan 0.000 0.511 147 S N 2.957 118.628 115.700 -0.049 0.000 2.666 147 S HA 0.243 4.711 4.470 -0.004 0.000 0.165 147 S C -2.338 172.243 174.600 -0.031 0.000 0.865 147 S CA -0.704 57.459 58.200 -0.061 0.000 1.038 147 S CB 0.953 64.087 63.200 -0.110 0.000 1.507 147 S HN -0.003 nan 8.310 nan 0.000 0.422 148 P HA -0.151 nan 4.420 nan 0.000 0.216 148 P C 1.393 178.717 177.300 0.039 0.000 1.150 148 P CA 1.312 64.424 63.100 0.020 0.000 0.843 148 P CB 0.143 31.850 31.700 0.012 0.000 0.787 149 Q N -0.766 119.023 119.800 -0.018 0.000 2.133 149 Q HA -0.170 4.167 4.340 -0.004 0.000 0.208 149 Q C 2.117 178.146 176.000 0.049 0.000 0.991 149 Q CA 1.511 57.291 55.803 -0.038 0.000 0.867 149 Q CB -0.972 27.717 28.738 -0.082 0.000 0.911 149 Q HN 0.315 nan 8.270 nan 0.000 0.417 150 I N -0.775 119.805 120.570 0.017 0.000 2.406 150 I HA -0.173 3.994 4.170 -0.004 0.000 0.249 150 I C 1.875 178.050 176.117 0.096 0.000 1.122 150 I CA 0.218 61.535 61.300 0.028 0.000 1.431 150 I CB -0.100 37.850 38.000 -0.084 0.000 1.087 150 I HN 0.186 nan 8.210 nan 0.000 0.424 151 L N 0.702 121.987 121.223 0.103 0.000 2.012 151 L HA -0.254 4.084 4.340 -0.004 0.000 0.210 151 L C 2.350 179.352 176.870 0.220 0.000 1.073 151 L CA 1.908 56.838 54.840 0.150 0.000 0.748 151 L CB -0.808 41.306 42.059 0.092 0.000 0.891 151 L HN 0.220 nan 8.230 nan 0.000 0.431 152 F N -0.703 119.275 119.950 0.048 0.000 2.126 152 F HA -0.307 4.219 4.527 -0.002 0.000 0.299 152 F C 2.299 178.112 175.800 0.023 0.000 1.096 152 F CA 2.026 60.050 58.000 0.039 0.000 1.255 152 F CB -0.081 38.928 39.000 0.016 0.000 0.997 152 F HN 0.086 nan 8.300 nan 0.000 0.479 153 M N -0.229 119.589 119.600 0.363 0.000 2.132 153 M HA -0.175 4.302 4.480 -0.004 0.000 0.263 153 M C 2.255 178.576 176.300 0.035 0.000 1.065 153 M CA 1.343 56.771 55.300 0.214 0.000 1.122 153 M CB -0.395 32.309 32.600 0.174 0.000 1.365 153 M HN 0.303 nan 8.290 nan 0.000 0.411 154 L N 0.088 121.329 121.223 0.030 0.000 1.994 154 L HA -0.283 4.054 4.340 -0.004 0.000 0.208 154 L C 1.989 178.698 176.870 -0.269 0.000 1.071 154 L CA 1.897 56.685 54.840 -0.086 0.000 0.745 154 L CB -0.459 41.603 42.059 0.005 0.000 0.892 154 L HN 0.327 nan 8.230 nan 0.000 0.431 155 D N -0.102 120.207 120.400 -0.151 0.000 2.133 155 D HA -0.327 4.311 4.640 -0.004 0.000 0.192 155 D C 2.209 178.332 176.300 -0.296 0.000 1.001 155 D CA 1.906 55.751 54.000 -0.258 0.000 0.844 155 D CB -0.006 40.780 40.800 -0.023 0.000 0.944 155 D HN 0.108 nan 8.370 nan 0.000 0.447 156 K N 0.027 120.274 120.400 -0.254 0.000 2.097 156 K HA -0.150 4.168 4.320 -0.004 0.000 0.205 156 K C 2.091 178.600 176.600 -0.152 0.000 1.050 156 K CA 1.138 57.299 56.287 -0.210 0.000 0.938 156 K CB -0.019 32.362 32.500 -0.198 0.000 0.718 156 K HN 0.251 nan 8.250 nan 0.000 0.442 157 E N 0.551 120.660 120.200 -0.151 0.000 2.110 157 E HA -0.163 4.184 4.350 -0.004 0.000 0.193 157 E C 1.946 178.459 176.600 -0.145 0.000 0.988 157 E CA 1.038 57.362 56.400 -0.126 0.000 0.804 157 E CB 0.014 29.635 29.700 -0.131 0.000 0.745 157 E HN 0.334 nan 8.360 nan 0.000 0.458 158 L N 0.840 121.910 121.223 -0.256 0.000 2.395 158 L HA -0.079 4.259 4.340 -0.004 0.000 0.218 158 L C 2.549 179.382 176.870 -0.062 0.000 1.130 158 L CA 0.712 55.421 54.840 -0.218 0.000 0.826 158 L CB -0.352 41.344 42.059 -0.605 0.000 0.941 158 L HN 0.162 nan 8.230 nan 0.000 0.451 159 S N 0.312 115.947 115.700 -0.108 0.000 2.469 159 S HA -0.134 4.334 4.470 -0.004 0.000 0.238 159 S C 2.131 176.715 174.600 -0.027 0.000 0.998 159 S CA 0.742 58.908 58.200 -0.056 0.000 0.957 159 S CB -0.182 62.972 63.200 -0.077 0.000 0.764 159 S HN 0.349 nan 8.310 nan 0.000 0.514 160 A N 1.842 124.648 122.820 -0.025 0.000 1.940 160 A HA -0.028 4.290 4.320 -0.004 0.000 0.219 160 A C 1.688 179.265 177.584 -0.012 0.000 1.176 160 A CA 1.004 53.032 52.037 -0.015 0.000 0.631 160 A CB -0.538 18.455 19.000 -0.012 0.000 0.814 160 A HN 0.586 nan 8.150 nan 0.000 0.446 161 R N 0.315 120.819 120.500 0.007 0.000 2.220 161 R HA 0.483 4.821 4.340 -0.004 0.000 0.340 161 R C -0.751 175.508 176.300 -0.067 0.000 1.076 161 R CA 0.254 56.318 56.100 -0.060 0.000 0.920 161 R CB 0.204 30.412 30.300 -0.153 0.000 1.062 161 R HN 0.338 nan 8.270 nan 0.000 0.469 162 A N 6.247 129.027 122.820 -0.067 0.000 2.337 162 A HA 0.578 4.895 4.320 -0.004 0.000 0.329 162 A C -2.373 175.171 177.584 -0.066 0.000 1.146 162 A CA -1.860 50.148 52.037 -0.048 0.000 0.800 162 A CB 1.041 20.024 19.000 -0.028 0.000 1.220 162 A HN 0.580 nan 8.150 nan 0.000 0.472 163 P HA 0.101 nan 4.420 nan 0.000 0.268 163 P C 0.086 177.358 177.300 -0.046 0.000 1.204 163 P CA -0.149 62.916 63.100 -0.057 0.000 0.768 163 P CB 0.851 32.533 31.700 -0.031 0.000 0.842 164 K N 2.024 122.392 120.400 -0.053 0.000 2.062 164 K HA -0.069 4.249 4.320 -0.004 0.000 0.205 164 K C 1.850 178.429 176.600 -0.035 0.000 1.051 164 K CA 0.742 57.004 56.287 -0.042 0.000 0.941 164 K CB -1.014 31.460 32.500 -0.044 0.000 0.719 164 K HN 0.284 nan 8.250 nan 0.000 0.440 165 L N 2.083 123.282 121.223 -0.041 0.000 1.971 165 L HA -0.158 4.180 4.340 -0.004 0.000 0.215 165 L C -0.806 176.049 176.870 -0.026 0.000 1.072 165 L CA 1.954 56.771 54.840 -0.038 0.000 0.758 165 L CB -1.659 40.368 42.059 -0.053 0.000 0.889 165 L HN 0.085 nan 8.230 nan 0.000 0.433 166 P HA -0.183 nan 4.420 nan 0.000 0.222 166 P C 0.821 178.117 177.300 -0.005 0.000 1.157 166 P CA 1.619 64.716 63.100 -0.005 0.000 0.905 166 P CB -0.624 31.079 31.700 0.005 0.000 0.792 167 G N 0.000 108.795 108.800 -0.009 0.000 5.446 167 G HA2 0.000 3.957 3.960 -0.004 0.000 0.244 167 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 167 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 167 G HN 0.000 nan 8.290 nan 0.000 0.925