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 3ohy_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.285 177.300 -0.025 0.000 1.155 2 P CA 0.000 63.079 63.100 -0.034 0.000 0.800 2 P CB 0.000 31.682 31.700 -0.030 0.000 0.726 3 I N 0.060 120.618 120.570 -0.021 0.000 2.782 3 I HA 0.330 4.500 4.170 0.000 0.000 0.279 3 I C 0.203 176.315 176.117 -0.008 0.000 1.247 3 I CA -0.339 60.954 61.300 -0.013 0.000 1.062 3 I CB -0.262 37.730 38.000 -0.013 0.000 1.421 3 I HN 0.427 nan 8.210 nan 0.000 0.558 4 T N 1.976 116.526 114.554 -0.006 0.000 2.772 4 T HA -0.113 4.237 4.350 0.000 0.000 0.268 4 T C 1.201 175.899 174.700 -0.002 0.000 1.025 4 T CA 0.619 62.716 62.100 -0.005 0.000 1.139 4 T CB 0.344 69.210 68.868 -0.003 0.000 1.053 4 T HN 0.758 nan 8.240 nan 0.000 0.483 5 K N 2.646 123.044 120.400 -0.003 0.000 2.218 5 K HA -0.195 4.125 4.320 0.000 0.000 0.205 5 K C 2.152 178.753 176.600 0.001 0.000 1.046 5 K CA 1.986 58.272 56.287 -0.001 0.000 0.933 5 K CB -0.126 32.373 32.500 -0.002 0.000 0.728 5 K HN 0.785 nan 8.250 nan 0.000 0.454 6 E N 1.332 121.532 120.200 0.001 0.000 2.028 6 E HA -0.177 4.173 4.350 0.000 0.000 0.190 6 E C 2.100 178.702 176.600 0.003 0.000 0.984 6 E CA 0.781 57.182 56.400 0.001 0.000 0.800 6 E CB -0.013 29.687 29.700 -0.000 0.000 0.758 6 E HN 0.336 nan 8.360 nan 0.000 0.448 7 E N 1.205 121.408 120.200 0.004 0.000 2.130 7 E HA -0.272 4.079 4.350 0.000 0.000 0.196 7 E C 2.028 178.636 176.600 0.013 0.000 0.998 7 E CA 1.298 57.703 56.400 0.007 0.000 0.806 7 E CB 0.072 29.775 29.700 0.006 0.000 0.738 7 E HN 0.021 nan 8.360 nan 0.000 0.459 8 K N -0.202 120.204 120.400 0.011 0.000 2.057 8 K HA -0.181 4.139 4.320 0.000 0.000 0.206 8 K C 2.235 178.847 176.600 0.020 0.000 1.050 8 K CA 1.233 57.530 56.287 0.015 0.000 0.935 8 K CB 0.141 32.646 32.500 0.008 0.000 0.715 8 K HN 0.022 nan 8.250 nan 0.000 0.439 9 Q N 1.184 120.991 119.800 0.012 0.000 2.050 9 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 9 Q C 1.936 177.942 176.000 0.009 0.000 0.980 9 Q CA 1.500 57.309 55.803 0.010 0.000 0.840 9 Q CB -0.458 28.282 28.738 0.004 0.000 0.898 9 Q HN 0.176 nan 8.270 nan 0.000 0.424 10 K N 0.888 121.292 120.400 0.005 0.000 2.030 10 K HA -0.197 4.123 4.320 0.000 0.000 0.222 10 K C 1.965 178.570 176.600 0.007 0.000 1.056 10 K CA 2.190 58.475 56.287 -0.003 0.000 0.957 10 K CB -0.890 31.611 32.500 0.001 0.000 0.727 10 K HN 0.070 nan 8.250 nan 0.000 0.452 11 V N 1.002 120.948 119.914 0.053 0.000 2.233 11 V HA -0.273 3.848 4.120 0.000 0.000 0.247 11 V C 2.430 178.622 176.094 0.162 0.000 1.050 11 V CA 2.321 64.708 62.300 0.145 0.000 1.010 11 V CB -0.495 31.419 31.823 0.152 0.000 0.637 11 V HN 0.371 nan 8.190 nan 0.000 0.444 12 I N -0.113 120.511 120.570 0.091 0.000 2.087 12 I HA -0.404 3.766 4.170 0.000 0.000 0.240 12 I C 2.729 178.865 176.117 0.031 0.000 1.054 12 I CA 2.107 63.444 61.300 0.062 0.000 1.311 12 I CB -0.599 37.416 38.000 0.024 0.000 1.024 12 I HN 0.395 nan 8.210 nan 0.000 0.402 13 Q N -0.017 119.783 119.800 -0.001 0.000 2.167 13 Q HA -0.251 4.089 4.340 0.000 0.000 0.202 13 Q C 2.088 178.042 176.000 -0.076 0.000 0.970 13 Q CA 1.420 57.204 55.803 -0.033 0.000 0.855 13 Q CB -0.147 28.573 28.738 -0.030 0.000 0.911 13 Q HN 0.411 nan 8.270 nan 0.000 0.438 14 E N 0.343 120.476 120.200 -0.113 0.000 2.106 14 E HA -0.128 4.223 4.350 0.000 0.000 0.192 14 E C 0.816 177.152 176.600 -0.440 0.000 0.984 14 E CA 1.228 57.443 56.400 -0.308 0.000 0.806 14 E CB 0.024 29.467 29.700 -0.428 0.000 0.750 14 E HN 0.354 nan 8.360 nan 0.000 0.458 15 F N -0.138 119.782 119.950 -0.049 0.000 2.704 15 F HA 0.475 5.002 4.527 -0.000 0.000 0.304 15 F C 1.021 176.768 175.800 -0.088 0.000 1.094 15 F CA -0.077 57.889 58.000 -0.057 0.000 1.275 15 F CB 0.088 39.059 39.000 -0.048 0.000 1.073 15 F HN -0.013 nan 8.300 nan 0.000 0.586 16 A N 0.837 123.665 122.820 0.013 0.000 2.567 16 A HA 0.035 4.355 4.320 0.000 0.000 0.236 16 A C 1.479 178.960 177.584 -0.171 0.000 1.088 16 A CA -0.003 51.957 52.037 -0.128 0.000 0.776 16 A CB 0.406 19.305 19.000 -0.168 0.000 1.033 16 A HN 0.257 nan 8.150 nan 0.000 0.513 17 R N -0.516 119.752 120.500 -0.387 0.000 2.254 17 R HA 0.216 4.556 4.340 0.000 0.000 0.195 17 R C -0.772 175.477 176.300 -0.086 0.000 0.957 17 R CA 0.665 56.617 56.100 -0.248 0.000 1.024 17 R CB -0.511 29.655 30.300 -0.223 0.000 0.952 17 R HN 0.820 nan 8.270 nan 0.000 0.484 18 F N -2.944 117.021 119.950 0.025 0.000 2.765 18 F HA 0.398 4.925 4.527 0.000 0.000 0.313 18 F C -3.125 172.684 175.800 0.015 0.000 1.136 18 F CA -3.300 54.710 58.000 0.016 0.000 0.952 18 F CB -0.133 38.877 39.000 0.017 0.000 1.268 18 F HN -0.286 nan 8.300 nan 0.000 0.441 19 P HA 0.321 nan 4.420 nan 0.000 0.263 19 P C 0.682 178.141 177.300 0.264 0.000 1.162 19 P CA 2.285 65.498 63.100 0.188 0.000 0.758 19 P CB 0.178 31.963 31.700 0.142 0.000 0.773 20 G N 3.039 111.920 108.800 0.134 0.000 2.509 20 G HA2 -0.191 3.769 3.960 0.000 0.000 0.259 20 G HA3 -0.191 3.769 3.960 0.000 0.000 0.259 20 G C -0.346 174.580 174.900 0.043 0.000 1.169 20 G CA 0.408 45.586 45.100 0.129 0.000 0.953 20 G HN 0.842 nan 8.290 nan 0.000 0.563 21 D N -1.247 119.206 120.400 0.089 0.000 3.061 21 D HA -0.057 4.583 4.640 0.000 0.000 0.252 21 D C 1.234 177.493 176.300 -0.070 0.000 1.080 21 D CA 2.300 56.238 54.000 -0.104 0.000 0.871 21 D CB -1.364 39.014 40.800 -0.705 0.000 1.018 21 D HN 1.709 nan 8.370 nan 0.000 0.425 22 T N -1.299 113.256 114.554 0.002 0.000 3.113 22 T HA 0.377 4.727 4.350 0.000 0.000 0.256 22 T C 1.335 176.033 174.700 -0.004 0.000 1.131 22 T CA 1.038 63.138 62.100 0.001 0.000 1.074 22 T CB 0.687 69.565 68.868 0.017 0.000 0.944 22 T HN 0.425 nan 8.240 nan 0.000 0.516 23 G N 0.881 109.679 108.800 -0.004 0.000 3.110 23 G HA2 0.475 4.435 3.960 0.000 0.000 0.207 23 G HA3 0.475 4.435 3.960 0.000 0.000 0.207 23 G C -0.039 174.855 174.900 -0.010 0.000 1.841 23 G CA 0.197 45.298 45.100 0.000 0.000 0.751 23 G HN 1.017 nan 8.290 nan 0.000 0.771 24 S N -2.449 113.256 115.700 0.008 0.000 3.465 24 S HA -0.179 4.291 4.470 0.000 0.000 0.849 24 S C 1.206 175.819 174.600 0.021 0.000 1.200 24 S CA 1.147 59.355 58.200 0.013 0.000 0.947 24 S CB -1.220 61.954 63.200 -0.044 0.000 0.609 24 S HN 0.974 nan 8.310 nan 0.000 0.300 25 T N 4.428 119.015 114.554 0.056 0.000 2.564 25 T HA -0.114 4.236 4.350 0.000 0.000 0.259 25 T C 1.749 176.457 174.700 0.013 0.000 1.087 25 T CA 1.655 63.793 62.100 0.064 0.000 1.184 25 T CB -0.723 68.227 68.868 0.137 0.000 0.864 25 T HN 0.815 nan 8.240 nan 0.000 0.403 26 E N 1.066 121.271 120.200 0.009 0.000 2.170 26 E HA -0.220 4.130 4.350 0.000 0.000 0.229 26 E C 2.354 178.901 176.600 -0.089 0.000 1.074 26 E CA 1.559 57.940 56.400 -0.032 0.000 0.930 26 E CB -1.393 28.320 29.700 0.021 0.000 0.806 26 E HN 0.374 nan 8.360 nan 0.000 0.478 27 V N 1.926 121.818 119.914 -0.035 0.000 2.233 27 V HA -0.310 3.810 4.120 0.000 0.000 0.247 27 V C 2.689 178.743 176.094 -0.065 0.000 1.050 27 V CA 2.379 64.661 62.300 -0.030 0.000 1.010 27 V CB -0.814 31.006 31.823 -0.005 0.000 0.637 27 V HN 0.271 nan 8.190 nan 0.000 0.444 28 Q N -0.372 119.402 119.800 -0.044 0.000 1.998 28 Q HA -0.246 4.094 4.340 0.000 0.000 0.209 28 Q C 2.317 178.278 176.000 -0.066 0.000 1.002 28 Q CA 2.540 58.319 55.803 -0.041 0.000 0.858 28 Q CB -0.701 28.023 28.738 -0.023 0.000 0.932 28 Q HN 0.530 nan 8.270 nan 0.000 0.416 29 V N 1.242 121.110 119.914 -0.076 0.000 2.223 29 V HA -0.414 3.706 4.120 0.000 0.000 0.253 29 V C 2.344 178.341 176.094 -0.162 0.000 1.061 29 V CA 2.300 64.537 62.300 -0.106 0.000 1.035 29 V CB -1.361 30.389 31.823 -0.122 0.000 0.653 29 V HN 0.588 nan 8.190 nan 0.000 0.454 30 A N -0.731 121.922 122.820 -0.280 0.000 1.915 30 A HA -0.279 4.042 4.320 0.000 0.000 0.220 30 A C 2.126 179.620 177.584 -0.150 0.000 1.198 30 A CA 2.574 54.401 52.037 -0.350 0.000 0.647 30 A CB -0.759 17.857 19.000 -0.640 0.000 0.825 30 A HN 0.441 nan 8.150 nan 0.000 0.456 31 L N -0.506 120.661 121.223 -0.093 0.000 2.013 31 L HA -0.209 4.131 4.340 0.000 0.000 0.212 31 L C 2.616 179.459 176.870 -0.045 0.000 1.073 31 L CA 1.810 56.623 54.840 -0.043 0.000 0.753 31 L CB -0.727 41.315 42.059 -0.030 0.000 0.890 31 L HN 0.446 nan 8.230 nan 0.000 0.432 32 L N -1.975 119.215 121.223 -0.054 0.000 1.988 32 L HA -0.222 4.118 4.340 0.000 0.000 0.207 32 L C 2.380 179.220 176.870 -0.049 0.000 1.071 32 L CA 1.705 56.518 54.840 -0.045 0.000 0.744 32 L CB -1.296 40.738 42.059 -0.043 0.000 0.893 32 L HN 0.238 nan 8.230 nan 0.000 0.433 33 T N 0.829 115.342 114.554 -0.069 0.000 2.653 33 T HA -0.296 4.054 4.350 0.000 0.000 0.267 33 T C 1.815 176.487 174.700 -0.045 0.000 1.037 33 T CA 2.141 64.200 62.100 -0.068 0.000 1.159 33 T CB -0.481 68.323 68.868 -0.106 0.000 0.859 33 T HN 0.148 nan 8.240 nan 0.000 0.449 34 L N 1.291 122.490 121.223 -0.040 0.000 1.955 34 L HA -0.133 4.207 4.340 0.000 0.000 0.213 34 L C 2.561 179.421 176.870 -0.017 0.000 1.072 34 L CA 1.825 56.655 54.840 -0.017 0.000 0.755 34 L CB -0.526 41.530 42.059 -0.005 0.000 0.888 34 L HN 0.146 nan 8.230 nan 0.000 0.432 35 R N -0.276 120.210 120.500 -0.022 0.000 2.115 35 R HA -0.223 4.117 4.340 0.000 0.000 0.239 35 R C 2.276 178.562 176.300 -0.023 0.000 1.133 35 R CA 2.224 58.310 56.100 -0.024 0.000 0.935 35 R CB -0.997 29.287 30.300 -0.028 0.000 0.853 35 R HN 0.430 nan 8.270 nan 0.000 0.433 36 I N 1.396 121.950 120.570 -0.028 0.000 2.143 36 I HA -0.387 3.783 4.170 0.000 0.000 0.245 36 I C 1.684 177.789 176.117 -0.020 0.000 1.068 36 I CA 1.882 63.165 61.300 -0.030 0.000 1.326 36 I CB -0.593 37.386 38.000 -0.035 0.000 1.028 36 I HN 0.358 nan 8.210 nan 0.000 0.412 37 N N -0.332 118.359 118.700 -0.015 0.000 2.376 37 N HA -0.054 4.687 4.740 0.000 0.000 0.177 37 N C 1.954 177.468 175.510 0.007 0.000 1.024 37 N CA 0.030 53.077 53.050 -0.005 0.000 0.893 37 N CB 0.006 38.490 38.487 -0.005 0.000 0.980 37 N HN 0.222 nan 8.380 nan 0.000 0.439 38 R N 1.416 121.918 120.500 0.004 0.000 2.091 38 R HA -0.055 4.285 4.340 0.000 0.000 0.238 38 R C 2.109 178.428 176.300 0.031 0.000 1.136 38 R CA 0.865 56.971 56.100 0.011 0.000 0.959 38 R CB -0.768 29.528 30.300 -0.007 0.000 0.856 38 R HN 0.333 nan 8.270 nan 0.000 0.437 39 L N -0.107 121.129 121.223 0.021 0.000 2.023 39 L HA -0.140 4.200 4.340 0.000 0.000 0.205 39 L C 2.421 179.329 176.870 0.064 0.000 1.073 39 L CA 1.196 56.068 54.840 0.052 0.000 0.745 39 L CB -0.518 41.547 42.059 0.010 0.000 0.900 39 L HN 0.197 nan 8.230 nan 0.000 0.435 40 S N -0.274 115.436 115.700 0.017 0.000 2.400 40 S HA -0.303 4.167 4.470 0.000 0.000 0.234 40 S C 1.732 176.346 174.600 0.024 0.000 1.049 40 S CA 2.143 60.346 58.200 0.005 0.000 1.039 40 S CB -0.076 63.121 63.200 -0.004 0.000 0.856 40 S HN 0.412 nan 8.310 nan 0.000 0.465 41 E N -0.354 119.872 120.200 0.043 0.000 2.051 41 E HA -0.028 4.322 4.350 0.000 0.000 0.189 41 E C 1.832 178.481 176.600 0.082 0.000 0.979 41 E CA 1.299 57.730 56.400 0.052 0.000 0.803 41 E CB -0.453 29.279 29.700 0.053 0.000 0.761 41 E HN 0.782 nan 8.360 nan 0.000 0.451 42 H N 0.241 119.323 119.070 0.019 0.000 2.289 42 H HA -0.124 4.432 4.556 0.000 0.000 0.296 42 H C 1.792 177.171 175.328 0.085 0.000 1.091 42 H CA 2.094 58.157 56.048 0.026 0.000 1.274 42 H CB -0.386 29.345 29.762 -0.052 0.000 1.364 42 H HN 0.124 nan 8.280 nan 0.000 0.490 43 L N 0.203 121.340 121.223 -0.143 0.000 1.994 43 L HA -0.167 4.173 4.340 0.000 0.000 0.208 43 L C 2.744 179.564 176.870 -0.082 0.000 1.071 43 L CA 1.813 56.555 54.840 -0.163 0.000 0.745 43 L CB -0.572 41.477 42.059 -0.017 0.000 0.892 43 L HN 0.258 nan 8.230 nan 0.000 0.431 44 K N -0.227 120.157 120.400 -0.027 0.000 2.207 44 K HA -0.235 4.085 4.320 0.000 0.000 0.208 44 K C 1.738 178.320 176.600 -0.030 0.000 1.046 44 K CA 1.782 58.060 56.287 -0.014 0.000 0.929 44 K CB -0.020 32.482 32.500 0.003 0.000 0.720 44 K HN 0.180 nan 8.250 nan 0.000 0.463 45 V N -0.726 119.173 119.914 -0.025 0.000 2.685 45 V HA -0.057 4.063 4.120 0.000 0.000 0.244 45 V C 0.183 176.155 176.094 -0.204 0.000 1.054 45 V CA 0.846 63.100 62.300 -0.076 0.000 1.076 45 V CB -0.275 31.532 31.823 -0.027 0.000 0.725 45 V HN 0.224 nan 8.190 nan 0.000 0.467 46 H N 1.288 120.202 119.070 -0.260 0.000 2.741 46 H HA 0.337 4.893 4.556 0.000 0.000 0.261 46 H C 1.127 176.321 175.328 -0.224 0.000 1.365 46 H CA -0.652 55.249 56.048 -0.245 0.000 1.266 46 H CB 0.324 29.881 29.762 -0.341 0.000 1.485 46 H HN 0.128 nan 8.280 nan 0.000 0.529 47 K N 1.548 121.895 120.400 -0.089 0.000 2.032 47 K HA -0.124 4.196 4.320 0.000 0.000 0.209 47 K C 1.308 177.762 176.600 -0.243 0.000 1.048 47 K CA 0.903 57.123 56.287 -0.111 0.000 0.927 47 K CB 0.107 32.571 32.500 -0.059 0.000 0.712 47 K HN 0.294 nan 8.250 nan 0.000 0.441 48 K N 1.460 121.770 120.400 -0.150 0.000 2.442 48 K HA -0.096 4.224 4.320 0.000 0.000 0.198 48 K C 0.371 176.851 176.600 -0.200 0.000 1.044 48 K CA 0.523 56.731 56.287 -0.132 0.000 0.948 48 K CB -0.467 32.039 32.500 0.011 0.000 0.762 48 K HN 0.183 nan 8.250 nan 0.000 0.472 49 D N 0.763 121.056 120.400 -0.179 0.000 2.468 49 D HA 0.011 4.652 4.640 0.000 0.000 0.218 49 D C 0.656 176.925 176.300 -0.051 0.000 1.155 49 D CA 0.019 54.005 54.000 -0.022 0.000 0.924 49 D CB 0.185 41.025 40.800 0.067 0.000 1.029 49 D HN 0.093 nan 8.370 nan 0.000 0.515 50 H N 2.259 121.439 119.070 0.183 0.000 2.486 50 H HA -0.002 4.554 4.556 0.000 0.000 0.287 50 H C 1.004 176.383 175.328 0.084 0.000 1.010 50 H CA 0.536 56.634 56.048 0.083 0.000 1.324 50 H CB 0.360 30.087 29.762 -0.057 0.000 1.446 50 H HN 0.556 nan 8.280 nan 0.000 0.537 51 H N 0.604 119.781 119.070 0.178 0.000 2.352 51 H HA -0.081 4.475 4.556 0.000 0.000 0.299 51 H C 2.405 177.803 175.328 0.116 0.000 1.097 51 H CA 1.635 57.756 56.048 0.122 0.000 1.311 51 H CB -0.004 29.808 29.762 0.083 0.000 1.377 51 H HN 0.101 nan 8.280 nan 0.000 0.504 52 S N -0.252 115.598 115.700 0.251 0.000 2.356 52 S HA -0.239 4.231 4.470 0.000 0.000 0.223 52 S C 2.031 176.726 174.600 0.159 0.000 1.032 52 S CA 1.239 59.538 58.200 0.164 0.000 1.005 52 S CB -0.379 62.918 63.200 0.162 0.000 0.867 52 S HN 0.588 nan 8.310 nan 0.000 0.449 53 H N 2.095 121.220 119.070 0.092 0.000 2.394 53 H HA -0.120 4.436 4.556 0.000 0.000 0.297 53 H C 2.357 177.720 175.328 0.058 0.000 1.113 53 H CA 2.020 58.110 56.048 0.070 0.000 1.277 53 H CB -0.258 29.551 29.762 0.079 0.000 1.370 53 H HN 0.322 nan 8.280 nan 0.000 0.506 54 R N -0.066 120.589 120.500 0.258 0.000 2.097 54 R HA -0.145 4.196 4.340 0.000 0.000 0.236 54 R C 2.647 179.001 176.300 0.089 0.000 1.135 54 R CA 1.846 58.045 56.100 0.165 0.000 0.934 54 R CB -0.812 29.551 30.300 0.105 0.000 0.846 54 R HN 0.414 nan 8.270 nan 0.000 0.431 55 G N 1.612 110.452 108.800 0.068 0.000 2.628 55 G HA2 -0.370 3.591 3.960 0.000 0.000 0.217 55 G HA3 -0.370 3.591 3.960 0.000 0.000 0.217 55 G C 1.334 176.230 174.900 -0.005 0.000 1.240 55 G CA 1.126 46.242 45.100 0.027 0.000 0.792 55 G HN 0.394 nan 8.290 nan 0.000 0.593 56 L N 0.445 121.644 121.223 -0.040 0.000 2.054 56 L HA -0.187 4.153 4.340 0.000 0.000 0.220 56 L C 2.730 179.547 176.870 -0.088 0.000 1.081 56 L CA 1.766 56.546 54.840 -0.099 0.000 0.780 56 L CB -0.476 41.448 42.059 -0.225 0.000 0.893 56 L HN 0.282 nan 8.230 nan 0.000 0.438 57 L N -1.571 119.615 121.223 -0.062 0.000 1.970 57 L HA -0.289 4.051 4.340 0.000 0.000 0.212 57 L C 2.629 179.501 176.870 0.004 0.000 1.071 57 L CA 2.429 57.267 54.840 -0.004 0.000 0.751 57 L CB -0.477 41.629 42.059 0.079 0.000 0.889 57 L HN 0.404 nan 8.230 nan 0.000 0.432 58 M N -1.124 118.483 119.600 0.012 0.000 2.082 58 M HA -0.316 4.164 4.480 0.000 0.000 0.258 58 M C 2.374 178.672 176.300 -0.003 0.000 1.069 58 M CA 1.942 57.246 55.300 0.008 0.000 1.102 58 M CB -0.338 32.269 32.600 0.011 0.000 1.336 58 M HN 0.267 nan 8.290 nan 0.000 0.404 59 M N -0.616 118.978 119.600 -0.011 0.000 2.080 59 M HA -0.196 4.284 4.480 0.000 0.000 0.260 59 M C 2.165 178.454 176.300 -0.018 0.000 1.068 59 M CA 1.447 56.737 55.300 -0.018 0.000 1.109 59 M CB -0.813 31.771 32.600 -0.026 0.000 1.342 59 M HN 0.173 nan 8.290 nan 0.000 0.405 60 V N 0.398 120.300 119.914 -0.021 0.000 2.407 60 V HA -0.181 3.939 4.120 0.000 0.000 0.248 60 V C 2.648 178.740 176.094 -0.003 0.000 1.055 60 V CA 2.118 64.408 62.300 -0.016 0.000 1.049 60 V CB -1.829 29.983 31.823 -0.018 0.000 0.662 60 V HN 0.630 nan 8.190 nan 0.000 0.455 61 G N -0.784 108.016 108.800 0.000 0.000 2.421 61 G HA2 -0.338 3.622 3.960 0.000 0.000 0.216 61 G HA3 -0.338 3.622 3.960 0.000 0.000 0.216 61 G C 1.473 176.376 174.900 0.005 0.000 1.171 61 G CA 1.097 46.200 45.100 0.006 0.000 0.775 61 G HN 0.488 nan 8.290 nan 0.000 0.543 62 Q N 0.601 120.400 119.800 -0.001 0.000 1.998 62 Q HA -0.199 4.141 4.340 0.000 0.000 0.209 62 Q C 2.509 178.509 176.000 0.000 0.000 1.002 62 Q CA 2.460 58.260 55.803 -0.005 0.000 0.858 62 Q CB -0.528 28.204 28.738 -0.011 0.000 0.932 62 Q HN 0.500 nan 8.270 nan 0.000 0.416 63 R N -0.248 120.250 120.500 -0.003 0.000 2.133 63 R HA -0.273 4.068 4.340 0.000 0.000 0.245 63 R C 2.465 178.779 176.300 0.024 0.000 1.137 63 R CA 2.203 58.304 56.100 0.001 0.000 0.947 63 R CB -0.438 29.855 30.300 -0.012 0.000 0.865 63 R HN 0.375 nan 8.270 nan 0.000 0.437 64 R N -0.030 120.484 120.500 0.024 0.000 2.091 64 R HA -0.206 4.135 4.340 0.000 0.000 0.238 64 R C 2.222 178.550 176.300 0.047 0.000 1.136 64 R CA 1.946 58.069 56.100 0.039 0.000 0.959 64 R CB -0.179 30.138 30.300 0.029 0.000 0.856 64 R HN 0.126 nan 8.270 nan 0.000 0.437 65 R N 0.328 120.849 120.500 0.034 0.000 2.103 65 R HA -0.131 4.209 4.340 0.000 0.000 0.234 65 R C 2.235 178.577 176.300 0.070 0.000 1.132 65 R CA 1.759 57.880 56.100 0.035 0.000 0.925 65 R CB -0.957 29.347 30.300 0.008 0.000 0.842 65 R HN 0.158 nan 8.270 nan 0.000 0.430 66 L N 0.392 121.653 121.223 0.063 0.000 1.990 66 L HA -0.199 4.141 4.340 0.000 0.000 0.213 66 L C 2.350 179.327 176.870 0.178 0.000 1.072 66 L CA 1.642 56.553 54.840 0.118 0.000 0.755 66 L CB -1.007 41.095 42.059 0.071 0.000 0.889 66 L HN 0.216 nan 8.230 nan 0.000 0.432 67 L N -0.947 120.355 121.223 0.131 0.000 2.051 67 L HA -0.296 4.044 4.340 0.000 0.000 0.214 67 L C 2.891 179.848 176.870 0.145 0.000 1.076 67 L CA 1.534 56.481 54.840 0.177 0.000 0.758 67 L CB -0.312 41.849 42.059 0.170 0.000 0.890 67 L HN 0.314 nan 8.230 nan 0.000 0.433 68 R N -1.300 119.251 120.500 0.085 0.000 2.075 68 R HA -0.246 4.095 4.340 0.000 0.000 0.232 68 R C 2.449 178.755 176.300 0.009 0.000 1.126 68 R CA 1.718 57.818 56.100 -0.001 0.000 0.963 68 R CB -0.534 29.777 30.300 0.018 0.000 0.858 68 R HN 0.324 nan 8.270 nan 0.000 0.435 69 Y N 1.480 121.763 120.300 -0.029 0.000 2.053 69 Y HA -0.308 4.242 4.550 0.000 0.000 0.277 69 Y C 1.998 177.886 175.900 -0.021 0.000 1.159 69 Y CA 1.929 60.016 58.100 -0.022 0.000 1.125 69 Y CB -0.744 37.713 38.460 -0.004 0.000 0.969 69 Y HN 0.162 nan 8.280 nan 0.000 0.492 70 L N 1.067 122.241 121.223 -0.080 0.000 1.971 70 L HA -0.287 4.053 4.340 0.000 0.000 0.215 70 L C 2.592 179.359 176.870 -0.172 0.000 1.072 70 L CA 2.592 57.346 54.840 -0.143 0.000 0.758 70 L CB -1.503 40.614 42.059 0.096 0.000 0.889 70 L HN 0.518 nan 8.230 nan 0.000 0.433 71 Q N -0.606 119.066 119.800 -0.214 0.000 2.217 71 Q HA -0.306 4.034 4.340 0.000 0.000 0.209 71 Q C 2.398 178.211 176.000 -0.312 0.000 0.988 71 Q CA 2.259 57.755 55.803 -0.511 0.000 0.878 71 Q CB -0.093 27.988 28.738 -1.095 0.000 0.909 71 Q HN 0.600 nan 8.270 nan 0.000 0.424 72 R N -0.138 120.209 120.500 -0.256 0.000 2.056 72 R HA -0.123 4.217 4.340 0.000 0.000 0.227 72 R C 2.127 178.302 176.300 -0.209 0.000 1.149 72 R CA 1.358 57.340 56.100 -0.198 0.000 0.937 72 R CB -0.120 30.093 30.300 -0.145 0.000 0.835 72 R HN 0.134 nan 8.270 nan 0.000 0.430 73 E N 0.747 120.748 120.200 -0.332 0.000 2.048 73 E HA -0.198 4.152 4.350 0.000 0.000 0.202 73 E C 0.005 176.504 176.600 -0.169 0.000 1.021 73 E CA 1.429 57.647 56.400 -0.304 0.000 0.825 73 E CB -0.197 29.198 29.700 -0.509 0.000 0.756 73 E HN 0.481 nan 8.360 nan 0.000 0.454 74 D N -1.370 118.942 120.400 -0.146 0.000 2.763 74 D HA 0.076 4.717 4.640 0.000 0.000 0.235 74 D C -2.142 174.142 176.300 -0.025 0.000 1.334 74 D CA -1.795 52.165 54.000 -0.066 0.000 0.950 74 D CB 2.225 43.003 40.800 -0.036 0.000 1.433 74 D HN -0.246 nan 8.370 nan 0.000 0.580 75 P HA -0.184 nan 4.420 nan 0.000 0.211 75 P C 1.204 178.560 177.300 0.093 0.000 1.179 75 P CA 1.135 64.252 63.100 0.029 0.000 0.910 75 P CB 0.442 32.146 31.700 0.008 0.000 0.785 76 E N 1.548 121.780 120.200 0.053 0.000 2.160 76 E HA -0.266 4.084 4.350 0.000 0.000 0.237 76 E C 2.021 178.660 176.600 0.065 0.000 1.069 76 E CA 2.634 59.065 56.400 0.051 0.000 0.950 76 E CB -0.976 28.743 29.700 0.032 0.000 0.832 76 E HN 0.343 nan 8.360 nan 0.000 0.496 77 R N -0.697 119.841 120.500 0.064 0.000 2.313 77 R HA -0.013 4.327 4.340 0.000 0.000 0.199 77 R C 2.065 178.415 176.300 0.083 0.000 0.958 77 R CA 0.668 56.803 56.100 0.059 0.000 1.047 77 R CB -0.517 29.812 30.300 0.049 0.000 0.955 77 R HN 0.334 nan 8.270 nan 0.000 0.481 78 Y N 2.577 122.867 120.300 -0.016 0.000 2.114 78 Y HA -0.070 4.481 4.550 0.000 0.000 0.284 78 Y C 2.083 177.978 175.900 -0.008 0.000 1.119 78 Y CA 1.461 59.550 58.100 -0.018 0.000 1.108 78 Y CB -0.119 38.326 38.460 -0.025 0.000 0.995 78 Y HN -0.100 nan 8.280 nan 0.000 0.491 79 R N 0.504 120.993 120.500 -0.017 0.000 2.134 79 R HA -0.289 4.051 4.340 0.000 0.000 0.248 79 R C 2.459 178.694 176.300 -0.107 0.000 1.143 79 R CA 1.829 57.874 56.100 -0.091 0.000 0.957 79 R CB -1.142 29.170 30.300 0.020 0.000 0.867 79 R HN 0.486 nan 8.270 nan 0.000 0.441 80 A N 1.327 124.121 122.820 -0.042 0.000 1.877 80 A HA -0.161 4.159 4.320 0.000 0.000 0.216 80 A C 2.153 179.724 177.584 -0.023 0.000 1.186 80 A CA 1.377 53.404 52.037 -0.016 0.000 0.620 80 A CB -0.487 18.523 19.000 0.017 0.000 0.822 80 A HN 0.272 nan 8.150 nan 0.000 0.443 81 L N -0.268 120.921 121.223 -0.056 0.000 2.007 81 L HA -0.037 4.303 4.340 0.000 0.000 0.205 81 L C 2.144 178.930 176.870 -0.140 0.000 1.073 81 L CA 1.920 56.719 54.840 -0.069 0.000 0.744 81 L CB -0.541 41.465 42.059 -0.089 0.000 0.898 81 L HN 0.438 nan 8.230 nan 0.000 0.435 82 I N -0.173 120.239 120.570 -0.264 0.000 2.361 82 I HA -0.268 3.902 4.170 0.000 0.000 0.251 82 I C 2.288 178.305 176.117 -0.166 0.000 1.133 82 I CA 1.901 63.032 61.300 -0.282 0.000 1.413 82 I CB -0.501 37.185 38.000 -0.522 0.000 1.073 82 I HN 0.680 nan 8.210 nan 0.000 0.424 83 E N 1.121 121.242 120.200 -0.133 0.000 2.046 83 E HA -0.243 4.107 4.350 0.000 0.000 0.190 83 E C 2.140 178.727 176.600 -0.021 0.000 0.982 83 E CA 0.994 57.354 56.400 -0.066 0.000 0.800 83 E CB -0.036 29.635 29.700 -0.049 0.000 0.756 83 E HN 0.474 nan 8.360 nan 0.000 0.449 84 K N 0.183 120.591 120.400 0.013 0.000 2.097 84 K HA -0.081 4.239 4.320 0.000 0.000 0.206 84 K C 2.150 178.806 176.600 0.093 0.000 1.049 84 K CA 0.939 57.277 56.287 0.085 0.000 0.933 84 K CB -0.004 32.614 32.500 0.198 0.000 0.717 84 K HN 0.245 nan 8.250 nan 0.000 0.442 85 L N -0.086 121.147 121.223 0.016 0.000 2.509 85 L HA 0.088 4.428 4.340 0.000 0.000 0.222 85 L C 0.381 177.233 176.870 -0.030 0.000 1.123 85 L CA -0.037 54.787 54.840 -0.026 0.000 0.856 85 L CB 0.023 41.997 42.059 -0.141 0.000 0.985 85 L HN 0.335 nan 8.230 nan 0.000 0.456 86 G N 1.925 110.705 108.800 -0.034 0.000 2.331 86 G HA2 -0.255 3.705 3.960 0.000 0.000 0.254 86 G HA3 -0.255 3.705 3.960 0.000 0.000 0.254 86 G C -0.330 174.544 174.900 -0.043 0.000 0.879 86 G CA 0.144 45.225 45.100 -0.033 0.000 1.287 86 G HN 0.250 nan 8.290 nan 0.000 0.383 87 I N 0.584 121.117 120.570 -0.062 0.000 3.294 87 I HA 0.626 4.796 4.170 0.000 0.000 0.311 87 I C 0.853 176.947 176.117 -0.038 0.000 1.111 87 I CA -1.498 59.770 61.300 -0.054 0.000 0.976 87 I CB 1.737 39.694 38.000 -0.072 0.000 1.260 87 I HN 0.499 nan 8.210 nan 0.000 0.474 88 R N 1.358 121.850 120.500 -0.015 0.000 2.331 88 R HA -0.114 4.226 4.340 0.000 0.000 0.335 88 R C -0.508 175.796 176.300 0.007 0.000 1.089 88 R CA 0.383 56.488 56.100 0.009 0.000 0.921 88 R CB -1.586 28.732 30.300 0.029 0.000 2.657 88 R HN 0.985 nan 8.270 nan 0.000 0.496 89 G N 0.000 108.805 108.800 0.009 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.105 45.100 0.009 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925