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 3i9e_1_M DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKL 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 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 K N 0.386 120.800 120.400 0.023 0.000 2.118 2 K HA 0.746 5.066 4.320 -0.000 0.000 0.264 2 K C -0.248 176.372 176.600 0.035 0.000 1.000 2 K CA -0.049 56.249 56.287 0.019 0.000 0.929 2 K CB 1.151 33.657 32.500 0.009 0.000 1.021 2 K HN 0.414 nan 8.250 nan 0.000 0.463 3 T N 2.078 116.648 114.554 0.026 0.000 2.918 3 T HA 0.013 4.363 4.350 -0.000 0.000 0.302 3 T C -0.500 174.236 174.700 0.060 0.000 1.045 3 T CA -0.071 62.058 62.100 0.048 0.000 1.114 3 T CB 0.052 68.937 68.868 0.028 0.000 0.965 3 T HN 0.329 nan 8.240 nan 0.000 0.540 4 Y N 2.751 123.043 120.300 -0.012 0.000 2.578 4 Y HA 0.373 4.923 4.550 -0.000 0.000 0.339 4 Y C -0.088 175.795 175.900 -0.028 0.000 1.231 4 Y CA -0.204 57.886 58.100 -0.016 0.000 1.461 4 Y CB 0.345 38.800 38.460 -0.009 0.000 1.323 4 Y HN 0.335 nan 8.280 nan 0.000 0.590 5 V N 8.662 127.951 119.914 -1.041 0.000 2.686 5 V HA 0.470 4.590 4.120 -0.000 0.000 0.306 5 V C -2.337 173.079 176.094 -1.130 0.000 1.065 5 V CA -2.317 59.497 62.300 -0.810 0.000 0.894 5 V CB 1.737 33.316 31.823 -0.406 0.000 1.004 5 V HN 0.809 nan 8.190 nan 0.000 0.424 6 P HA 0.136 nan 4.420 nan 0.000 0.277 6 P C -1.000 176.187 177.300 -0.189 0.000 1.269 6 P CA 0.177 63.093 63.100 -0.307 0.000 0.840 6 P CB 0.301 31.919 31.700 -0.137 0.000 1.156 7 K N -0.796 119.577 120.400 -0.046 0.000 1.956 7 K HA 0.259 4.579 4.320 -0.000 0.000 0.245 7 K C 0.495 177.093 176.600 -0.004 0.000 1.015 7 K CA -0.175 56.102 56.287 -0.017 0.000 0.864 7 K CB -0.389 32.131 32.500 0.034 0.000 1.570 7 K HN 0.042 nan 8.250 nan 0.000 0.577 8 Q N 1.477 121.285 119.800 0.014 0.000 2.452 8 Q HA 0.087 4.427 4.340 -0.000 0.000 0.214 8 Q C 0.755 176.781 176.000 0.044 0.000 0.966 8 Q CA 0.516 56.334 55.803 0.024 0.000 0.964 8 Q CB -1.290 27.464 28.738 0.027 0.000 0.992 8 Q HN 0.572 nan 8.270 nan 0.000 0.517 9 V N -1.398 118.544 119.914 0.046 0.000 2.502 9 V HA -0.305 3.815 4.120 -0.000 0.000 0.196 9 V C 0.308 176.447 176.094 0.075 0.000 1.826 9 V CA 1.333 63.670 62.300 0.062 0.000 1.366 9 V CB -0.453 31.407 31.823 0.060 0.000 1.275 9 V HN 0.368 nan 8.190 nan 0.000 0.438 10 E N 0.298 120.553 120.200 0.092 0.000 2.304 10 E HA 0.621 4.971 4.350 -0.000 0.000 0.277 10 E C -2.894 173.803 176.600 0.162 0.000 0.898 10 E CA -1.937 54.531 56.400 0.114 0.000 0.764 10 E CB 1.697 31.455 29.700 0.096 0.000 1.216 10 E HN 0.721 nan 8.360 nan 0.000 0.419 11 P HA 0.112 nan 4.420 nan 0.000 0.252 11 P C -0.780 176.741 177.300 0.368 0.000 1.694 11 P CA -0.079 63.213 63.100 0.320 0.000 1.163 11 P CB -0.200 31.692 31.700 0.321 0.000 1.934 12 R N 2.636 123.302 120.500 0.278 0.000 2.309 12 R HA 0.089 4.429 4.340 -0.000 0.000 0.331 12 R C -0.760 175.721 176.300 0.302 0.000 1.116 12 R CA -0.508 55.756 56.100 0.274 0.000 0.970 12 R CB -0.082 30.333 30.300 0.192 0.000 1.024 12 R HN 0.209 nan 8.270 nan 0.000 0.472 13 W N 4.748 126.102 121.300 0.090 0.000 2.368 13 W HA 0.166 4.826 4.660 -0.000 0.000 0.316 13 W C -0.072 176.483 176.519 0.060 0.000 1.375 13 W CA -0.072 57.328 57.345 0.091 0.000 1.261 13 W CB 0.471 29.951 29.460 0.033 0.000 1.298 13 W HN 0.207 nan 8.180 nan 0.000 0.539 14 V N 5.053 125.077 119.914 0.182 0.000 3.193 14 V HA 0.529 4.649 4.120 -0.000 0.000 0.320 14 V C -0.381 175.757 176.094 0.073 0.000 1.112 14 V CA -1.308 61.053 62.300 0.102 0.000 1.026 14 V CB 1.913 33.756 31.823 0.033 0.000 1.128 14 V HN 0.295 nan 8.190 nan 0.000 0.452 15 L N 2.638 123.880 121.223 0.032 0.000 2.505 15 L HA 0.636 4.976 4.340 -0.000 0.000 0.266 15 L C -1.308 175.557 176.870 -0.009 0.000 0.954 15 L CA -0.061 54.776 54.840 -0.006 0.000 0.852 15 L CB 1.594 43.648 42.059 -0.009 0.000 1.282 15 L HN 0.623 nan 8.230 nan 0.000 0.403 16 I N 3.403 123.965 120.570 -0.014 0.000 2.846 16 I HA 0.326 4.496 4.170 -0.000 0.000 0.307 16 I C 0.749 176.870 176.117 0.008 0.000 1.053 16 I CA -0.617 60.680 61.300 -0.004 0.000 1.050 16 I CB 2.413 40.408 38.000 -0.009 0.000 1.239 16 I HN 0.609 nan 8.210 nan 0.000 0.439 17 D N 2.674 123.082 120.400 0.013 0.000 2.197 17 D HA -0.027 4.613 4.640 -0.000 0.000 0.212 17 D C 1.337 177.655 176.300 0.031 0.000 0.963 17 D CA 1.601 55.615 54.000 0.024 0.000 0.864 17 D CB 0.692 41.504 40.800 0.021 0.000 1.009 17 D HN 0.760 nan 8.370 nan 0.000 0.479 18 A N 0.977 123.812 122.820 0.025 0.000 1.475 18 A HA -0.325 3.995 4.320 -0.000 0.000 0.222 18 A C 0.669 178.270 177.584 0.028 0.000 0.487 18 A CA 1.458 53.513 52.037 0.029 0.000 1.107 18 A CB -2.097 16.927 19.000 0.040 0.000 1.460 18 A HN 0.537 nan 8.150 nan 0.000 0.719 19 E N 0.606 120.826 120.200 0.032 0.000 2.900 19 E HA 0.230 4.580 4.350 -0.000 0.000 0.259 19 E C 1.479 178.093 176.600 0.022 0.000 0.918 19 E CA 1.564 57.981 56.400 0.029 0.000 0.960 19 E CB -0.406 29.312 29.700 0.030 0.000 0.908 19 E HN 2.219 nan 8.360 nan 0.000 0.511 20 G N 4.214 113.026 108.800 0.021 0.000 2.412 20 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.252 20 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.252 20 G C 0.031 174.939 174.900 0.014 0.000 1.038 20 G CA 0.686 45.796 45.100 0.016 0.000 0.628 20 G HN 0.542 nan 8.290 nan 0.000 0.531 21 K N 1.624 122.033 120.400 0.015 0.000 2.414 21 K HA 0.343 4.663 4.320 -0.000 0.000 0.272 21 K C 1.598 178.206 176.600 0.014 0.000 0.993 21 K CA 0.467 56.761 56.287 0.012 0.000 0.964 21 K CB 0.028 32.535 32.500 0.011 0.000 0.925 21 K HN 0.275 nan 8.250 nan 0.000 0.487 22 T N 1.067 115.628 114.554 0.011 0.000 2.356 22 T HA -0.161 4.189 4.350 -0.000 0.000 0.212 22 T C 1.515 176.225 174.700 0.018 0.000 1.539 22 T CA 2.059 64.166 62.100 0.012 0.000 1.399 22 T CB -0.146 68.727 68.868 0.009 0.000 0.889 22 T HN 0.666 nan 8.240 nan 0.000 0.378 23 L N -2.688 118.547 121.223 0.020 0.000 1.261 23 L HA 0.306 4.646 4.340 -0.000 0.000 0.053 23 L C 1.862 178.750 176.870 0.030 0.000 1.547 23 L CA 1.533 56.391 54.840 0.029 0.000 1.104 23 L CB -0.902 41.179 42.059 0.036 0.000 2.208 23 L HN 0.447 nan 8.230 nan 0.000 0.434 24 G N 0.845 109.663 108.800 0.030 0.000 2.432 24 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.219 24 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.219 24 G C 1.330 176.241 174.900 0.017 0.000 1.135 24 G CA 0.996 46.114 45.100 0.030 0.000 0.767 24 G HN 0.311 nan 8.290 nan 0.000 0.550 25 R N -0.188 120.319 120.500 0.011 0.000 2.061 25 R HA 0.021 4.361 4.340 -0.000 0.000 0.230 25 R C 2.474 178.773 176.300 -0.002 0.000 1.140 25 R CA 0.958 57.059 56.100 0.002 0.000 0.940 25 R CB -1.427 28.874 30.300 0.001 0.000 0.839 25 R HN 0.417 nan 8.270 nan 0.000 0.429 26 L N 1.411 122.635 121.223 0.002 0.000 2.089 26 L HA -0.184 4.156 4.340 -0.000 0.000 0.213 26 L C 2.257 179.123 176.870 -0.006 0.000 1.079 26 L CA 2.120 56.959 54.840 -0.002 0.000 0.758 26 L CB -0.852 41.211 42.059 0.006 0.000 0.891 26 L HN 0.216 nan 8.230 nan 0.000 0.433 27 A N -1.457 121.366 122.820 0.005 0.000 1.873 27 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 27 A C 2.230 179.806 177.584 -0.013 0.000 1.193 27 A CA 2.608 54.649 52.037 0.006 0.000 0.629 27 A CB -1.407 17.608 19.000 0.025 0.000 0.826 27 A HN 0.533 nan 8.150 nan 0.000 0.447 28 T N 0.604 115.149 114.554 -0.015 0.000 2.493 28 T HA -0.265 4.085 4.350 -0.000 0.000 0.256 28 T C 1.940 176.610 174.700 -0.049 0.000 1.195 28 T CA 2.031 64.113 62.100 -0.031 0.000 1.183 28 T CB -0.384 68.467 68.868 -0.027 0.000 0.863 28 T HN 0.519 nan 8.240 nan 0.000 0.418 29 K N 1.115 121.486 120.400 -0.049 0.000 1.998 29 K HA -0.182 4.138 4.320 -0.000 0.000 0.228 29 K C 2.219 178.767 176.600 -0.087 0.000 1.053 29 K CA 1.912 58.159 56.287 -0.067 0.000 0.988 29 K CB -1.399 31.069 32.500 -0.053 0.000 0.735 29 K HN 0.459 nan 8.250 nan 0.000 0.448 30 I N 1.517 122.046 120.570 -0.068 0.000 2.143 30 I HA -0.359 3.811 4.170 -0.000 0.000 0.245 30 I C 2.692 178.757 176.117 -0.087 0.000 1.068 30 I CA 1.736 62.990 61.300 -0.076 0.000 1.326 30 I CB -0.737 37.234 38.000 -0.048 0.000 1.028 30 I HN 0.249 nan 8.210 nan 0.000 0.412 31 A N 0.485 123.266 122.820 -0.066 0.000 1.883 31 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 31 A C 2.394 179.920 177.584 -0.096 0.000 1.186 31 A CA 2.733 54.731 52.037 -0.064 0.000 0.624 31 A CB -1.266 17.707 19.000 -0.046 0.000 0.822 31 A HN 0.440 nan 8.150 nan 0.000 0.444 32 T N -0.032 114.452 114.554 -0.118 0.000 2.803 32 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 32 T C 1.699 176.294 174.700 -0.176 0.000 1.052 32 T CA 1.579 63.587 62.100 -0.154 0.000 1.136 32 T CB -0.295 68.484 68.868 -0.147 0.000 0.864 32 T HN 0.228 nan 8.240 nan 0.000 0.467 33 L N 0.524 121.618 121.223 -0.215 0.000 2.072 33 L HA 0.046 4.386 4.340 -0.000 0.000 0.205 33 L C 2.254 179.056 176.870 -0.114 0.000 1.079 33 L CA 1.028 55.686 54.840 -0.303 0.000 0.752 33 L CB -0.749 41.133 42.059 -0.294 0.000 0.906 33 L HN 0.212 nan 8.230 nan 0.000 0.436 34 L N 0.092 121.253 121.223 -0.103 0.000 2.013 34 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 34 L C 1.271 178.135 176.870 -0.009 0.000 1.073 34 L CA 1.439 56.226 54.840 -0.088 0.000 0.753 34 L CB -1.096 40.908 42.059 -0.092 0.000 0.890 34 L HN 0.447 nan 8.230 nan 0.000 0.432 35 R N -0.022 120.486 120.500 0.014 0.000 2.215 35 R HA 0.414 4.754 4.340 -0.000 0.000 0.336 35 R C 0.503 176.868 176.300 0.108 0.000 0.996 35 R CA -0.208 55.967 56.100 0.124 0.000 0.847 35 R CB 0.191 30.518 30.300 0.044 0.000 1.127 35 R HN 0.096 nan 8.270 nan 0.000 0.465 36 G N 3.779 112.803 108.800 0.373 0.000 2.467 36 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.283 36 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.283 36 G C 0.216 175.240 174.900 0.206 0.000 0.615 36 G CA -0.112 45.192 45.100 0.339 0.000 2.098 36 G HN 0.704 nan 8.290 nan 0.000 0.546 37 K N 0.311 120.685 120.400 -0.043 0.000 2.372 37 K HA 0.059 4.379 4.320 -0.000 0.000 0.200 37 K C 1.216 177.805 176.600 -0.018 0.000 1.022 37 K CA 0.014 56.092 56.287 -0.348 0.000 1.125 37 K CB 0.317 32.467 32.500 -0.584 0.000 0.855 37 K HN 0.760 nan 8.250 nan 0.000 0.524 38 H N -1.099 117.933 119.070 -0.064 0.000 2.729 38 H HA 0.201 4.757 4.556 -0.000 0.000 0.263 38 H C 0.263 175.615 175.328 0.040 0.000 0.961 38 H CA -0.394 55.642 56.048 -0.019 0.000 1.217 38 H CB -0.020 29.730 29.762 -0.020 0.000 1.447 38 H HN -0.142 nan 8.280 nan 0.000 0.496 39 R N 2.502 122.762 120.500 -0.399 0.000 2.296 39 R HA 0.124 4.464 4.340 -0.000 0.000 0.323 39 R C -1.854 174.455 176.300 0.015 0.000 1.067 39 R CA -1.458 54.517 56.100 -0.208 0.000 0.946 39 R CB 0.621 30.813 30.300 -0.180 0.000 0.991 39 R HN 0.129 nan 8.270 nan 0.000 0.448 40 P HA -0.150 nan 4.420 nan 0.000 0.234 40 P C -0.229 177.150 177.300 0.130 0.000 1.162 40 P CA 1.153 64.301 63.100 0.079 0.000 0.759 40 P CB 0.146 31.875 31.700 0.049 0.000 0.813 41 D N -2.670 117.814 120.400 0.141 0.000 2.643 41 D HA -0.045 4.595 4.640 -0.000 0.000 0.244 41 D C -0.094 176.286 176.300 0.134 0.000 1.257 41 D CA -0.822 53.278 54.000 0.167 0.000 0.831 41 D CB -0.919 40.003 40.800 0.203 0.000 1.043 41 D HN 0.256 nan 8.370 nan 0.000 0.488 42 W N 2.771 124.071 121.300 -0.000 0.000 2.435 42 W HA 0.082 4.742 4.660 -0.000 0.000 0.337 42 W C -1.201 175.311 176.519 -0.012 0.000 1.300 42 W CA 0.485 57.823 57.345 -0.011 0.000 1.298 42 W CB 0.513 29.974 29.460 0.000 0.000 1.217 42 W HN -0.066 nan 8.180 nan 0.000 0.565 43 T N 6.788 120.712 114.554 -1.050 0.000 2.965 43 T HA 0.189 4.539 4.350 -0.000 0.000 0.306 43 T C -1.482 172.318 174.700 -1.501 0.000 0.991 43 T CA -1.296 60.137 62.100 -1.111 0.000 1.001 43 T CB 1.999 70.561 68.868 -0.509 0.000 0.984 43 T HN 0.307 nan 8.240 nan 0.000 0.446 44 P HA -0.148 nan 4.420 nan 0.000 0.213 44 P C 0.901 178.002 177.300 -0.331 0.000 1.170 44 P CA 1.265 63.970 63.100 -0.657 0.000 0.889 44 P CB -0.065 31.486 31.700 -0.248 0.000 0.782 45 N N -0.806 117.732 118.700 -0.270 0.000 2.617 45 N HA 0.012 4.752 4.740 -0.000 0.000 0.198 45 N C 1.164 176.580 175.510 -0.158 0.000 1.317 45 N CA -0.199 52.752 53.050 -0.165 0.000 0.892 45 N CB 0.042 38.445 38.487 -0.140 0.000 1.041 45 N HN 0.046 nan 8.380 nan 0.000 0.450 46 V N -0.829 118.966 119.914 -0.198 0.000 3.273 46 V HA 0.419 4.539 4.120 -0.000 0.000 0.208 46 V C -0.608 175.427 176.094 -0.098 0.000 1.464 46 V CA 0.662 62.877 62.300 -0.142 0.000 1.270 46 V CB 0.232 31.958 31.823 -0.161 0.000 1.161 46 V HN 0.429 nan 8.190 nan 0.000 0.512 47 A N 1.714 124.464 122.820 -0.116 0.000 2.189 47 A HA 0.021 4.341 4.320 -0.000 0.000 0.563 47 A C -0.408 177.181 177.584 0.007 0.000 0.534 47 A CA 0.860 52.889 52.037 -0.013 0.000 0.372 47 A CB -1.840 17.157 19.000 -0.005 0.000 3.240 47 A HN 1.532 nan 8.150 nan 0.000 0.455 48 M N 1.100 120.735 119.600 0.057 0.000 3.320 48 M HA 0.563 5.043 4.480 -0.000 0.000 0.414 48 M C 0.421 176.790 176.300 0.115 0.000 1.553 48 M CA -0.220 55.123 55.300 0.071 0.000 0.742 48 M CB 0.044 32.671 32.600 0.045 0.000 1.434 48 M HN 1.634 nan 8.290 nan 0.000 0.505 49 G N -0.638 108.225 108.800 0.105 0.000 2.502 49 G HA2 0.545 4.505 3.960 -0.000 0.000 0.305 49 G HA3 0.545 4.505 3.960 -0.000 0.000 0.305 49 G C -0.883 174.053 174.900 0.060 0.000 1.190 49 G CA -0.608 44.568 45.100 0.126 0.000 0.933 49 G HN 0.374 nan 8.290 nan 0.000 0.503 50 D N -0.032 120.426 120.400 0.096 0.000 2.425 50 D HA 0.047 4.687 4.640 -0.000 0.000 0.247 50 D C -0.336 175.877 176.300 -0.144 0.000 1.147 50 D CA 0.525 54.549 54.000 0.041 0.000 0.879 50 D CB 0.995 41.835 40.800 0.065 0.000 1.179 50 D HN 0.028 nan 8.370 nan 0.000 0.456 51 F N 2.008 121.657 119.950 -0.501 0.000 2.490 51 F HA 0.022 4.548 4.527 -0.000 0.000 0.357 51 F C 0.655 176.061 175.800 -0.656 0.000 1.166 51 F CA -0.162 57.326 58.000 -0.853 0.000 1.116 51 F CB 0.202 37.981 39.000 -2.033 0.000 1.171 51 F HN -0.034 nan 8.300 nan 0.000 0.576 52 V N 4.884 124.630 119.914 -0.279 0.000 2.732 52 V HA 0.386 4.506 4.120 -0.000 0.000 0.297 52 V C -0.056 175.974 176.094 -0.107 0.000 1.060 52 V CA -0.546 61.661 62.300 -0.155 0.000 1.038 52 V CB 1.702 33.447 31.823 -0.130 0.000 1.003 52 V HN 0.305 nan 8.190 nan 0.000 0.481 53 V N 4.722 124.610 119.914 -0.043 0.000 2.569 53 V HA 0.468 4.588 4.120 -0.000 0.000 0.301 53 V C -0.494 175.589 176.094 -0.020 0.000 1.044 53 V CA -0.518 61.774 62.300 -0.015 0.000 0.874 53 V CB 2.013 33.789 31.823 -0.077 0.000 1.002 53 V HN 0.585 nan 8.190 nan 0.000 0.424 54 V N 5.432 125.367 119.914 0.034 0.000 2.555 54 V HA 0.735 4.855 4.120 -0.000 0.000 0.302 54 V C 0.043 176.195 176.094 0.097 0.000 1.038 54 V CA -0.513 61.812 62.300 0.042 0.000 0.887 54 V CB 1.972 33.817 31.823 0.036 0.000 0.991 54 V HN 0.778 nan 8.190 nan 0.000 0.434 55 V N 0.852 120.812 119.914 0.076 0.000 3.229 55 V HA 0.597 4.717 4.120 -0.000 0.000 0.310 55 V C 0.540 176.692 176.094 0.097 0.000 1.206 55 V CA -0.955 61.412 62.300 0.112 0.000 1.051 55 V CB 1.139 33.018 31.823 0.093 0.000 1.183 55 V HN 0.913 nan 8.190 nan 0.000 0.466 56 N N -0.159 118.603 118.700 0.103 0.000 2.686 56 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 56 N C 0.425 175.979 175.510 0.075 0.000 1.082 56 N CA 0.390 53.489 53.050 0.081 0.000 0.725 56 N CB -0.696 37.828 38.487 0.061 0.000 1.009 56 N HN 1.265 nan 8.380 nan 0.000 0.545 57 A N 1.439 124.312 122.820 0.088 0.000 2.444 57 A HA 0.276 4.596 4.320 -0.000 0.000 0.273 57 A C 1.172 178.798 177.584 0.069 0.000 1.136 57 A CA 0.841 52.922 52.037 0.073 0.000 0.799 57 A CB 0.229 19.274 19.000 0.074 0.000 1.081 57 A HN 0.576 nan 8.150 nan 0.000 0.509 58 D N 1.010 121.445 120.400 0.058 0.000 4.428 58 D HA -0.100 4.540 4.640 -0.000 0.000 0.107 58 D C -0.327 175.999 176.300 0.044 0.000 0.396 58 D CA -0.214 53.818 54.000 0.054 0.000 0.578 58 D CB -1.006 39.828 40.800 0.057 0.000 1.639 58 D HN 0.434 nan 8.370 nan 0.000 0.034 59 K N 1.575 122.001 120.400 0.043 0.000 2.981 59 K HA 0.351 4.671 4.320 -0.000 0.000 0.213 59 K C 0.334 176.954 176.600 0.032 0.000 1.154 59 K CA -0.281 56.027 56.287 0.035 0.000 1.111 59 K CB 0.686 33.207 32.500 0.034 0.000 0.975 59 K HN 0.422 nan 8.250 nan 0.000 0.462 60 I N 0.855 121.445 120.570 0.034 0.000 2.365 60 I HA 0.304 4.474 4.170 -0.000 0.000 0.291 60 I C 0.783 176.916 176.117 0.026 0.000 1.004 60 I CA -0.874 60.445 61.300 0.032 0.000 1.311 60 I CB 0.456 38.479 38.000 0.038 0.000 1.401 60 I HN -0.098 nan 8.210 nan 0.000 0.491 61 R N 3.782 124.294 120.500 0.021 0.000 2.649 61 R HA 0.621 4.961 4.340 -0.000 0.000 0.270 61 R C -0.842 175.466 176.300 0.014 0.000 1.105 61 R CA -0.276 55.833 56.100 0.016 0.000 1.193 61 R CB 0.775 31.082 30.300 0.012 0.000 1.120 61 R HN 0.517 nan 8.270 nan 0.000 0.561 62 V N 0.578 120.497 119.914 0.009 0.000 2.614 62 V HA 0.153 4.273 4.120 -0.000 0.000 0.281 62 V C -0.141 175.952 176.094 -0.001 0.000 1.031 62 V CA -0.989 61.314 62.300 0.004 0.000 0.899 62 V CB 1.308 33.131 31.823 -0.000 0.000 1.037 62 V HN 0.845 nan 8.190 nan 0.000 0.456 63 T N 3.619 118.172 114.554 -0.001 0.000 2.946 63 T HA 0.472 4.822 4.350 -0.000 0.000 0.311 63 T C 0.974 175.669 174.700 -0.007 0.000 1.063 63 T CA 2.070 64.168 62.100 -0.003 0.000 1.139 63 T CB 0.288 69.155 68.868 -0.002 0.000 0.994 63 T HN 2.245 nan 8.240 nan 0.000 0.547 64 G N 4.055 112.851 108.800 -0.008 0.000 2.598 64 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.244 64 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.244 64 G C 0.389 175.280 174.900 -0.014 0.000 1.302 64 G CA 0.300 45.393 45.100 -0.011 0.000 0.903 64 G HN 0.900 nan 8.290 nan 0.000 0.575 65 K N 0.466 120.855 120.400 -0.018 0.000 2.404 65 K HA 0.194 4.514 4.320 -0.000 0.000 0.194 65 K C 1.923 178.504 176.600 -0.032 0.000 1.023 65 K CA 0.623 56.897 56.287 -0.022 0.000 1.094 65 K CB 0.315 32.803 32.500 -0.021 0.000 0.841 65 K HN 0.543 nan 8.250 nan 0.000 0.523 66 K N 1.612 121.991 120.400 -0.036 0.000 2.117 66 K HA -0.221 4.099 4.320 -0.000 0.000 0.215 66 K C 1.911 178.471 176.600 -0.066 0.000 1.053 66 K CA 1.871 58.125 56.287 -0.055 0.000 0.935 66 K CB -0.774 31.696 32.500 -0.049 0.000 0.719 66 K HN 0.119 nan 8.250 nan 0.000 0.460 67 L N 0.903 122.098 121.223 -0.046 0.000 2.054 67 L HA -0.313 4.027 4.340 -0.000 0.000 0.220 67 L C 2.414 179.254 176.870 -0.051 0.000 1.081 67 L CA 1.747 56.562 54.840 -0.042 0.000 0.780 67 L CB -0.452 41.593 42.059 -0.023 0.000 0.893 67 L HN 0.310 nan 8.230 nan 0.000 0.438 68 E N -0.616 119.557 120.200 -0.045 0.000 2.099 68 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 68 E C 0.852 177.418 176.600 -0.057 0.000 0.962 68 E CA 0.334 56.708 56.400 -0.044 0.000 0.826 68 E CB 0.136 29.818 29.700 -0.030 0.000 0.788 68 E HN 0.593 nan 8.360 nan 0.000 0.461 69 Q N 1.767 121.533 119.800 -0.057 0.000 2.901 69 Q HA 0.299 4.639 4.340 -0.000 0.000 0.265 69 Q C -0.584 175.363 176.000 -0.089 0.000 1.263 69 Q CA -0.131 55.635 55.803 -0.063 0.000 1.088 69 Q CB 0.191 28.903 28.738 -0.045 0.000 1.339 69 Q HN -0.141 nan 8.270 nan 0.000 0.546 70 K N 3.074 123.393 120.400 -0.134 0.000 2.670 70 K HA 0.248 4.568 4.320 -0.000 0.000 0.274 70 K C -1.698 174.717 176.600 -0.307 0.000 1.068 70 K CA -0.493 55.671 56.287 -0.204 0.000 0.967 70 K CB 1.128 33.491 32.500 -0.230 0.000 1.297 70 K HN 0.416 nan 8.250 nan 0.000 0.477 71 I N 3.977 124.393 120.570 -0.256 0.000 2.404 71 I HA 0.347 4.517 4.170 -0.000 0.000 0.293 71 I C -0.428 175.559 176.117 -0.216 0.000 0.992 71 I CA -0.929 60.229 61.300 -0.235 0.000 1.149 71 I CB 0.517 38.463 38.000 -0.090 0.000 1.315 71 I HN 0.425 nan 8.210 nan 0.000 0.446 72 Y N 3.437 123.723 120.300 -0.024 0.000 2.323 72 Y HA 0.527 5.077 4.550 -0.000 0.000 0.331 72 Y C 0.920 176.829 175.900 0.016 0.000 1.092 72 Y CA -0.805 57.284 58.100 -0.018 0.000 1.150 72 Y CB 1.401 39.826 38.460 -0.058 0.000 1.200 72 Y HN 0.542 nan 8.280 nan 0.000 0.472 73 T N 1.997 116.677 114.554 0.209 0.000 2.885 73 T HA 0.759 5.109 4.350 -0.000 0.000 0.285 73 T C -0.505 174.274 174.700 0.133 0.000 1.019 73 T CA -1.288 60.897 62.100 0.141 0.000 1.010 73 T CB 1.806 70.742 68.868 0.113 0.000 1.022 73 T HN 0.536 nan 8.240 nan 0.000 0.466 74 R N 1.440 122.008 120.500 0.113 0.000 2.625 74 R HA 0.176 4.516 4.340 -0.000 0.000 0.286 74 R C -1.728 174.632 176.300 0.100 0.000 1.406 74 R CA -0.733 55.420 56.100 0.089 0.000 1.052 74 R CB 1.259 31.586 30.300 0.046 0.000 1.203 74 R HN 0.778 nan 8.270 nan 0.000 0.502 75 Y N 3.716 124.036 120.300 0.034 0.000 2.436 75 Y HA 0.104 4.654 4.550 -0.000 0.000 0.343 75 Y C 0.790 176.718 175.900 0.046 0.000 1.008 75 Y CA -0.366 57.757 58.100 0.039 0.000 1.241 75 Y CB 0.493 38.974 38.460 0.036 0.000 1.153 75 Y HN 0.653 nan 8.280 nan 0.000 0.521 76 S N 3.270 118.654 115.700 -0.526 0.000 2.375 76 S HA 0.256 4.726 4.470 -0.000 0.000 0.231 76 S C 1.377 175.393 174.600 -0.973 0.000 1.319 76 S CA 0.018 57.931 58.200 -0.477 0.000 0.983 76 S CB -0.350 62.703 63.200 -0.244 0.000 0.889 76 S HN 0.923 nan 8.310 nan 0.000 0.489 77 G N -1.768 106.830 108.800 -0.338 0.000 2.944 77 G HA2 0.312 4.272 3.960 -0.000 0.000 0.220 77 G HA3 0.312 4.272 3.960 -0.000 0.000 0.220 77 G C -0.333 174.586 174.900 0.032 0.000 1.100 77 G CA -0.236 44.702 45.100 -0.270 0.000 0.780 77 G HN 0.506 nan 8.290 nan 0.000 0.539 78 Y N 0.790 121.014 120.300 -0.126 0.000 2.300 78 Y HA 0.407 4.957 4.550 -0.000 0.000 0.328 78 Y C -2.039 173.943 175.900 0.136 0.000 1.270 78 Y CA -3.213 54.899 58.100 0.021 0.000 1.352 78 Y CB 0.273 38.726 38.460 -0.011 0.000 1.286 78 Y HN -0.134 nan 8.280 nan 0.000 0.536 79 P HA 0.138 nan 4.420 nan 0.000 0.265 79 P C 0.438 177.844 177.300 0.177 0.000 1.222 79 P CA 1.313 64.525 63.100 0.188 0.000 0.767 79 P CB 0.205 31.973 31.700 0.112 0.000 0.801 80 G N 3.257 112.164 108.800 0.179 0.000 2.143 80 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.248 80 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.248 80 G C 1.115 176.107 174.900 0.153 0.000 0.991 80 G CA 0.031 45.213 45.100 0.137 0.000 0.689 80 G HN 0.700 nan 8.290 nan 0.000 0.522 81 G N -0.532 108.405 108.800 0.228 0.000 2.679 81 G HA2 0.309 4.269 3.960 -0.000 0.000 0.212 81 G HA3 0.309 4.269 3.960 -0.000 0.000 0.212 81 G C 0.907 175.892 174.900 0.142 0.000 1.137 81 G CA 0.708 45.889 45.100 0.135 0.000 0.787 81 G HN 1.152 nan 8.290 nan 0.000 0.534 82 L N 0.597 121.976 121.223 0.259 0.000 2.514 82 L HA 0.331 4.671 4.340 -0.000 0.000 0.280 82 L C -0.167 176.770 176.870 0.112 0.000 1.223 82 L CA 0.230 55.200 54.840 0.217 0.000 0.864 82 L CB 0.486 42.651 42.059 0.177 0.000 1.118 82 L HN -0.067 nan 8.230 nan 0.000 0.494 83 K N 5.036 125.493 120.400 0.096 0.000 2.507 83 K HA 0.392 4.712 4.320 -0.000 0.000 0.252 83 K C -1.123 175.519 176.600 0.069 0.000 0.943 83 K CA -0.739 55.587 56.287 0.065 0.000 0.808 83 K CB 1.760 34.287 32.500 0.046 0.000 1.142 83 K HN 0.519 nan 8.250 nan 0.000 0.426 84 K N 3.570 124.002 120.400 0.054 0.000 2.240 84 K HA 0.473 4.793 4.320 -0.000 0.000 0.271 84 K C -0.442 176.182 176.600 0.041 0.000 1.018 84 K CA -0.362 55.953 56.287 0.047 0.000 0.874 84 K CB 1.143 33.659 32.500 0.027 0.000 1.098 84 K HN 0.406 nan 8.250 nan 0.000 0.458 85 I N 5.475 126.078 120.570 0.055 0.000 2.418 85 I HA 0.277 4.447 4.170 -0.000 0.000 0.287 85 I C -2.205 173.913 176.117 0.002 0.000 1.008 85 I CA -2.590 58.744 61.300 0.056 0.000 1.104 85 I CB 1.987 40.057 38.000 0.116 0.000 1.264 85 I HN 0.366 nan 8.210 nan 0.000 0.438 86 P HA 0.077 nan 4.420 nan 0.000 0.276 86 P C 0.957 178.207 177.300 -0.084 0.000 1.230 86 P CA -0.282 62.769 63.100 -0.081 0.000 0.776 86 P CB 1.836 33.507 31.700 -0.049 0.000 0.888 87 L N 2.825 123.937 121.223 -0.185 0.000 2.054 87 L HA -0.298 4.042 4.340 -0.000 0.000 0.220 87 L C 2.295 179.156 176.870 -0.015 0.000 1.081 87 L CA 2.020 56.783 54.840 -0.130 0.000 0.780 87 L CB -0.389 41.569 42.059 -0.167 0.000 0.893 87 L HN 0.448 nan 8.230 nan 0.000 0.438 88 E N -0.331 119.853 120.200 -0.026 0.000 2.035 88 E HA -0.353 3.997 4.350 -0.000 0.000 0.204 88 E C 2.075 178.684 176.600 0.016 0.000 1.025 88 E CA 2.076 58.474 56.400 -0.003 0.000 0.835 88 E CB -0.142 29.551 29.700 -0.012 0.000 0.764 88 E HN 0.294 nan 8.360 nan 0.000 0.457 89 K N 0.956 121.364 120.400 0.015 0.000 2.015 89 K HA -0.240 4.080 4.320 -0.000 0.000 0.216 89 K C 2.037 178.669 176.600 0.053 0.000 1.052 89 K CA 1.951 58.254 56.287 0.026 0.000 0.937 89 K CB -0.551 31.965 32.500 0.026 0.000 0.719 89 K HN 0.059 nan 8.250 nan 0.000 0.446 90 M N 0.353 120.008 119.600 0.091 0.000 2.399 90 M HA -0.226 4.254 4.480 -0.000 0.000 0.263 90 M C 2.051 178.422 176.300 0.119 0.000 1.067 90 M CA 2.144 57.529 55.300 0.142 0.000 1.084 90 M CB -0.718 32.021 32.600 0.232 0.000 1.252 90 M HN 0.387 nan 8.290 nan 0.000 0.454 91 L N -0.344 120.941 121.223 0.104 0.000 2.030 91 L HA -0.332 4.008 4.340 -0.000 0.000 0.222 91 L C 2.372 179.279 176.870 0.061 0.000 1.082 91 L CA 2.115 57.003 54.840 0.080 0.000 0.785 91 L CB -0.748 41.346 42.059 0.059 0.000 0.895 91 L HN 0.589 nan 8.230 nan 0.000 0.439 92 A N -1.863 120.982 122.820 0.042 0.000 1.940 92 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 92 A C 2.284 179.869 177.584 0.002 0.000 1.176 92 A CA 2.494 54.543 52.037 0.021 0.000 0.631 92 A CB -0.762 18.245 19.000 0.011 0.000 0.814 92 A HN 0.581 nan 8.150 nan 0.000 0.446 93 T N -3.543 111.009 114.554 -0.004 0.000 3.001 93 T HA 0.198 4.548 4.350 -0.000 0.000 0.251 93 T C 0.069 174.665 174.700 -0.173 0.000 1.040 93 T CA 0.263 62.308 62.100 -0.091 0.000 0.985 93 T CB -0.076 68.726 68.868 -0.111 0.000 1.011 93 T HN 0.572 nan 8.240 nan 0.000 0.509 94 H N 0.767 119.850 119.070 0.022 0.000 2.734 94 H HA 0.305 4.861 4.556 -0.000 0.000 0.247 94 H C -2.741 172.599 175.328 0.019 0.000 1.415 94 H CA -1.472 54.586 56.048 0.016 0.000 1.514 94 H CB 1.581 31.350 29.762 0.011 0.000 1.841 94 H HN 0.237 nan 8.280 nan 0.000 0.609 95 P HA -0.146 nan 4.420 nan 0.000 0.323 95 P C 0.840 178.185 177.300 0.075 0.000 1.374 95 P CA 0.532 63.689 63.100 0.094 0.000 0.798 95 P CB 0.462 32.210 31.700 0.080 0.000 1.763 96 E N -0.706 119.527 120.200 0.055 0.000 3.472 96 E HA -0.493 3.857 4.350 -0.000 0.000 0.466 96 E C 1.682 178.294 176.600 0.020 0.000 1.624 96 E CA 2.234 58.651 56.400 0.030 0.000 1.184 96 E CB -1.947 27.749 29.700 -0.007 0.000 1.266 96 E HN 0.386 nan 8.360 nan 0.000 0.416 97 R N 1.047 121.542 120.500 -0.008 0.000 2.459 97 R HA -0.336 4.004 4.340 -0.000 0.000 0.216 97 R C 2.547 178.810 176.300 -0.063 0.000 0.939 97 R CA 4.007 60.082 56.100 -0.041 0.000 0.742 97 R CB -1.177 29.069 30.300 -0.090 0.000 0.901 97 R HN 0.555 nan 8.270 nan 0.000 0.382 98 V N 0.695 120.586 119.914 -0.039 0.000 2.546 98 V HA -0.198 3.922 4.120 -0.000 0.000 0.254 98 V C 1.865 177.961 176.094 0.002 0.000 1.076 98 V CA 2.282 64.566 62.300 -0.027 0.000 1.087 98 V CB -0.273 31.619 31.823 0.115 0.000 0.674 98 V HN 0.502 nan 8.190 nan 0.000 0.470 99 L N -0.613 120.629 121.223 0.032 0.000 2.362 99 L HA 0.126 4.466 4.340 -0.000 0.000 0.204 99 L C 2.315 179.233 176.870 0.081 0.000 1.060 99 L CA 2.020 56.894 54.840 0.058 0.000 0.827 99 L CB -0.673 41.416 42.059 0.051 0.000 1.027 99 L HN 0.456 nan 8.230 nan 0.000 0.474 100 E N -0.212 120.034 120.200 0.077 0.000 2.065 100 E HA -0.385 3.965 4.350 -0.000 0.000 0.201 100 E C 2.100 178.808 176.600 0.180 0.000 1.016 100 E CA 2.282 58.770 56.400 0.146 0.000 0.818 100 E CB -0.295 29.480 29.700 0.125 0.000 0.749 100 E HN 0.696 nan 8.360 nan 0.000 0.453 101 H N -0.748 118.287 119.070 -0.058 0.000 2.293 101 H HA -0.093 4.463 4.556 -0.000 0.000 0.300 101 H C 1.938 177.213 175.328 -0.089 0.000 1.082 101 H CA 1.741 57.698 56.048 -0.150 0.000 1.308 101 H CB -0.289 29.288 29.762 -0.308 0.000 1.375 101 H HN 0.240 nan 8.280 nan 0.000 0.495 102 A N 0.473 123.501 122.820 0.347 0.000 2.054 102 A HA -0.204 4.116 4.320 -0.000 0.000 0.223 102 A C 2.455 180.108 177.584 0.115 0.000 1.169 102 A CA 2.027 54.224 52.037 0.266 0.000 0.655 102 A CB -0.903 18.189 19.000 0.154 0.000 0.812 102 A HN 0.369 nan 8.150 nan 0.000 0.462 103 V N -0.247 119.722 119.914 0.092 0.000 2.284 103 V HA -0.181 3.939 4.120 -0.000 0.000 0.236 103 V C 2.306 178.419 176.094 0.030 0.000 1.044 103 V CA 1.817 64.160 62.300 0.071 0.000 1.019 103 V CB -0.910 30.981 31.823 0.114 0.000 0.657 103 V HN 0.686 nan 8.190 nan 0.000 0.465 104 K N 1.151 121.565 120.400 0.024 0.000 2.137 104 K HA -0.274 4.046 4.320 -0.000 0.000 0.216 104 K C 1.589 178.078 176.600 -0.185 0.000 1.052 104 K CA 2.266 58.450 56.287 -0.173 0.000 0.939 104 K CB -0.814 31.313 32.500 -0.622 0.000 0.724 104 K HN 0.553 nan 8.250 nan 0.000 0.465 105 G N -0.293 108.380 108.800 -0.212 0.000 3.295 105 G HA2 0.070 4.030 3.960 -0.000 0.000 0.231 105 G HA3 0.070 4.030 3.960 -0.000 0.000 0.231 105 G C 0.731 175.584 174.900 -0.078 0.000 1.277 105 G CA -0.078 44.916 45.100 -0.176 0.000 1.013 105 G HN 0.349 nan 8.290 nan 0.000 0.509 106 M N -0.742 118.828 119.600 -0.051 0.000 2.163 106 M HA 0.330 4.810 4.480 -0.000 0.000 0.356 106 M C -0.026 176.260 176.300 -0.024 0.000 0.863 106 M CA 0.075 55.359 55.300 -0.027 0.000 1.113 106 M CB 0.964 33.556 32.600 -0.012 0.000 2.038 106 M HN -0.044 nan 8.290 nan 0.000 0.691 107 L N 3.431 124.642 121.223 -0.019 0.000 2.305 107 L HA 0.365 4.705 4.340 -0.000 0.000 0.281 107 L C -1.903 174.961 176.870 -0.010 0.000 1.085 107 L CA -1.910 52.928 54.840 -0.003 0.000 0.813 107 L CB 0.148 42.222 42.059 0.025 0.000 1.157 107 L HN -0.092 nan 8.230 nan 0.000 0.436 108 P HA -0.017 nan 4.420 nan 0.000 0.265 108 P C -1.164 176.135 177.300 -0.002 0.000 1.187 108 P CA -0.257 62.846 63.100 0.006 0.000 0.766 108 P CB 0.316 32.035 31.700 0.032 0.000 0.820 109 K N 1.692 122.083 120.400 -0.014 0.000 2.350 109 K HA 0.606 4.926 4.320 -0.000 0.000 0.279 109 K C 0.737 177.332 176.600 -0.009 0.000 1.027 109 K CA -0.317 55.956 56.287 -0.023 0.000 0.969 109 K CB 0.174 32.654 32.500 -0.032 0.000 0.954 109 K HN 0.857 nan 8.250 nan 0.000 0.474 110 G N 2.190 110.984 108.800 -0.009 0.000 2.350 110 G HA2 0.104 4.064 3.960 -0.000 0.000 0.304 110 G HA3 0.104 4.064 3.960 -0.000 0.000 0.304 110 G C -2.645 172.254 174.900 -0.000 0.000 1.421 110 G CA -1.015 44.084 45.100 -0.003 0.000 0.934 110 G HN 0.220 nan 8.290 nan 0.000 0.632 111 P HA -0.120 nan 4.420 nan 0.000 0.215 111 P C 2.184 179.488 177.300 0.007 0.000 1.163 111 P CA 1.672 64.773 63.100 0.002 0.000 0.894 111 P CB 0.169 31.869 31.700 -0.001 0.000 0.791 112 L N -1.680 119.547 121.223 0.007 0.000 2.156 112 L HA 0.072 4.412 4.340 -0.000 0.000 0.208 112 L C 2.191 179.073 176.870 0.021 0.000 1.095 112 L CA 1.820 56.666 54.840 0.010 0.000 0.770 112 L CB -1.209 40.853 42.059 0.006 0.000 0.914 112 L HN -0.040 nan 8.230 nan 0.000 0.439 113 G N 0.451 109.266 108.800 0.025 0.000 2.440 113 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 113 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 113 G C 0.989 175.912 174.900 0.040 0.000 1.154 113 G CA 0.318 45.437 45.100 0.031 0.000 0.767 113 G HN 0.363 nan 8.290 nan 0.000 0.552 114 R N -1.563 118.956 120.500 0.032 0.000 2.747 114 R HA 0.540 4.880 4.340 -0.000 0.000 0.278 114 R C 1.390 177.723 176.300 0.055 0.000 1.153 114 R CA 0.086 56.224 56.100 0.063 0.000 1.206 114 R CB 0.225 30.545 30.300 0.034 0.000 1.161 114 R HN 0.298 nan 8.270 nan 0.000 0.589 115 R N -0.963 119.575 120.500 0.064 0.000 3.594 115 R HA -0.261 4.079 4.340 -0.000 0.000 0.317 115 R C 1.148 177.410 176.300 -0.063 0.000 0.681 115 R CA 1.687 57.788 56.100 0.002 0.000 1.656 115 R CB -1.359 28.941 30.300 -0.001 0.000 1.720 115 R HN 0.642 nan 8.270 nan 0.000 0.480 116 L N 0.104 121.310 121.223 -0.028 0.000 2.270 116 L HA -0.020 4.320 4.340 -0.000 0.000 0.210 116 L C 2.146 178.970 176.870 -0.076 0.000 1.104 116 L CA 1.155 55.947 54.840 -0.080 0.000 0.804 116 L CB -0.317 41.733 42.059 -0.015 0.000 0.937 116 L HN 0.263 nan 8.230 nan 0.000 0.450 117 F N 1.214 121.098 119.950 -0.110 0.000 2.206 117 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 117 F C 2.318 178.051 175.800 -0.112 0.000 1.090 117 F CA 1.318 59.255 58.000 -0.104 0.000 1.323 117 F CB -0.104 38.846 39.000 -0.084 0.000 1.028 117 F HN -0.145 nan 8.300 nan 0.000 0.492 118 K N 0.432 120.673 120.400 -0.265 0.000 2.009 118 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 118 K C 1.639 178.005 176.600 -0.390 0.000 1.049 118 K CA 1.662 57.759 56.287 -0.316 0.000 0.929 118 K CB -0.455 31.984 32.500 -0.102 0.000 0.714 118 K HN 0.203 nan 8.250 nan 0.000 0.440 119 R N 1.345 121.587 120.500 -0.431 0.000 2.487 119 R HA -0.011 4.329 4.340 -0.000 0.000 0.211 119 R C -0.007 175.980 176.300 -0.521 0.000 1.354 119 R CA 0.276 55.971 56.100 -0.676 0.000 1.276 119 R CB -0.528 29.176 30.300 -0.993 0.000 0.935 119 R HN 0.158 nan 8.270 nan 0.000 0.483 120 L N 0.518 121.484 121.223 -0.429 0.000 2.409 120 L HA 0.388 4.728 4.340 -0.000 0.000 0.272 120 L C -1.424 175.287 176.870 -0.264 0.000 0.980 120 L CA -0.620 54.019 54.840 -0.334 0.000 0.826 120 L CB 1.866 43.713 42.059 -0.354 0.000 1.268 120 L HN -0.091 nan 8.230 nan 0.000 0.407 121 K N 5.541 125.885 120.400 -0.093 0.000 2.449 121 K HA 0.491 4.811 4.320 -0.000 0.000 0.257 121 K C -0.922 175.751 176.600 0.123 0.000 0.989 121 K CA -0.525 55.799 56.287 0.062 0.000 0.916 121 K CB 2.384 35.074 32.500 0.317 0.000 1.136 121 K HN 0.428 nan 8.250 nan 0.000 0.439 122 V N 4.341 124.210 119.914 -0.075 0.000 2.435 122 V HA 0.442 4.562 4.120 -0.000 0.000 0.290 122 V C -0.945 175.021 176.094 -0.213 0.000 1.030 122 V CA -0.723 61.564 62.300 -0.022 0.000 0.881 122 V CB 0.726 32.523 31.823 -0.044 0.000 0.983 122 V HN 0.527 nan 8.190 nan 0.000 0.445 123 Y N 1.801 122.126 120.300 0.041 0.000 2.570 123 Y HA 0.772 5.322 4.550 -0.000 0.000 0.345 123 Y C 0.428 176.366 175.900 0.063 0.000 1.014 123 Y CA -0.842 57.297 58.100 0.065 0.000 1.063 123 Y CB 1.868 40.386 38.460 0.097 0.000 1.272 123 Y HN 0.691 nan 8.280 nan 0.000 0.477 124 A N 1.008 123.954 122.820 0.211 0.000 2.302 124 A HA 0.679 4.999 4.320 -0.000 0.000 0.285 124 A C 0.743 178.415 177.584 0.148 0.000 1.105 124 A CA 0.155 52.278 52.037 0.143 0.000 0.816 124 A CB -0.337 18.729 19.000 0.109 0.000 1.067 124 A HN 1.442 nan 8.150 nan 0.000 0.489 125 G N 1.324 110.189 108.800 0.108 0.000 2.622 125 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.272 125 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.272 125 G C -2.093 172.872 174.900 0.110 0.000 1.308 125 G CA 0.102 45.258 45.100 0.093 0.000 0.919 125 G HN 0.819 nan 8.290 nan 0.000 0.565 126 P HA 0.416 nan 4.420 nan 0.000 0.323 126 P C 0.168 177.545 177.300 0.128 0.000 1.309 126 P CA 0.603 63.767 63.100 0.108 0.000 0.739 126 P CB 0.115 31.866 31.700 0.085 0.000 1.454 127 D N -2.751 117.744 120.400 0.158 0.000 10.869 127 D HA -0.159 4.481 4.640 -0.000 0.000 0.365 127 D C -0.032 176.327 176.300 0.098 0.000 3.075 127 D CA 1.877 55.975 54.000 0.162 0.000 2.532 127 D CB -0.548 40.282 40.800 0.050 0.000 1.131 127 D HN 0.877 nan 8.370 nan 0.000 0.972 128 H N -3.809 115.175 119.070 -0.144 0.000 2.848 128 H HA 0.389 4.945 4.556 -0.000 0.000 0.257 128 H C -3.120 172.070 175.328 -0.230 0.000 1.477 128 H CA -1.230 54.537 56.048 -0.469 0.000 1.143 128 H CB -0.361 29.000 29.762 -0.668 0.000 1.820 128 H HN 0.176 nan 8.280 nan 0.000 0.594 129 P HA 0.245 nan 4.420 nan 0.000 0.277 129 P C -0.265 176.954 177.300 -0.135 0.000 1.354 129 P CA -0.008 62.988 63.100 -0.175 0.000 0.891 129 P CB -0.490 31.211 31.700 0.003 0.000 1.058 130 H N 1.596 120.421 119.070 -0.408 0.000 3.269 130 H HA -0.082 4.474 4.556 -0.000 0.000 0.285 130 H C 1.667 176.898 175.328 -0.162 0.000 1.108 130 H CA -0.421 55.446 56.048 -0.301 0.000 1.219 130 H CB 0.210 29.814 29.762 -0.263 0.000 1.295 130 H HN 0.537 nan 8.280 nan 0.000 0.673 131 Q N 1.353 121.125 119.800 -0.047 0.000 1.071 131 Q HA -0.188 4.152 4.340 -0.000 0.000 0.752 131 Q C 1.408 177.285 176.000 -0.204 0.000 0.932 131 Q CA 1.355 57.060 55.803 -0.162 0.000 0.867 131 Q CB -0.027 28.536 28.738 -0.290 0.000 0.918 131 Q HN 0.511 nan 8.270 nan 0.000 0.277 132 A N 0.323 122.921 122.820 -0.370 0.000 3.037 132 A HA 0.025 4.345 4.320 -0.000 0.000 0.177 132 A C 1.269 178.734 177.584 -0.198 0.000 2.075 132 A CA 0.659 52.489 52.037 -0.345 0.000 0.991 132 A CB -0.851 17.789 19.000 -0.600 0.000 1.893 132 A HN 0.748 nan 8.150 nan 0.000 0.828 133 Q N -0.760 118.943 119.800 -0.161 0.000 2.696 133 Q HA 0.271 4.611 4.340 -0.000 0.000 0.305 133 Q C -0.250 175.770 176.000 0.032 0.000 1.153 133 Q CA 0.591 56.373 55.803 -0.035 0.000 0.862 133 Q CB -0.071 28.680 28.738 0.020 0.000 3.939 133 Q HN 0.859 nan 8.270 nan 0.000 0.458 134 R N -3.816 116.740 120.500 0.093 0.000 2.660 134 R HA 0.076 4.416 4.340 -0.000 0.000 0.035 134 R C -2.811 173.535 176.300 0.077 0.000 0.502 134 R CA -0.499 55.671 56.100 0.117 0.000 0.761 134 R CB -1.966 28.393 30.300 0.098 0.000 0.778 134 R HN 0.309 nan 8.270 nan 0.000 0.614 135 P HA -0.118 nan 4.420 nan 0.000 0.237 135 P C 0.016 177.344 177.300 0.046 0.000 1.149 135 P CA 0.842 63.975 63.100 0.055 0.000 1.254 135 P CB 0.056 31.795 31.700 0.066 0.000 1.382 136 E N 2.323 122.541 120.200 0.030 0.000 2.436 136 E HA 0.204 4.554 4.350 -0.000 0.000 0.262 136 E C 0.082 176.691 176.600 0.016 0.000 1.063 136 E CA -0.148 56.264 56.400 0.019 0.000 0.944 136 E CB 0.577 30.285 29.700 0.012 0.000 0.950 136 E HN -0.036 nan 8.360 nan 0.000 0.444 137 K N 2.208 122.613 120.400 0.009 0.000 2.533 137 K HA 0.323 4.643 4.320 -0.000 0.000 0.284 137 K C -1.396 175.203 176.600 -0.001 0.000 1.025 137 K CA -0.918 55.372 56.287 0.005 0.000 0.900 137 K CB 0.799 33.302 32.500 0.004 0.000 1.519 137 K HN 0.516 nan 8.250 nan 0.000 0.432 138 L N 0.000 121.221 121.223 -0.003 0.000 2.949 138 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 138 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 138 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502