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 2o5a_1_B DATA FIRST_RESID 3 DATA SEQUENCE NQELLQLAVN AVDDKKAEQV VALNXKGISL XXDFFLICHG NSEKQVQAIA DATA SEQUENCE HELKKVAQEQ GIEIKRLEGY EQARWVLIDL GDVVVHVFHK DERAYYNLEK DATA SEQUENCE LWXXXPTVEL 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.589 175.510 0.132 0.000 1.280 3 N CA 0.000 53.183 53.050 0.221 0.000 0.885 3 N CB 0.000 38.555 38.487 0.113 0.000 1.341 4 Q N -0.102 119.725 119.800 0.046 0.000 2.439 4 Q HA -0.103 4.237 4.340 0.000 0.000 0.211 4 Q C 0.299 176.259 176.000 -0.067 0.000 0.978 4 Q CA 1.220 56.970 55.803 -0.088 0.000 0.897 4 Q CB -0.054 28.649 28.738 -0.058 0.000 0.956 4 Q HN 0.468 nan 8.270 nan 0.000 0.483 5 E N 0.697 120.887 120.200 -0.016 0.000 2.047 5 E HA -0.117 4.233 4.350 0.000 0.000 0.191 5 E C 1.760 178.347 176.600 -0.020 0.000 0.987 5 E CA 0.758 57.150 56.400 -0.014 0.000 0.799 5 E CB 0.001 29.704 29.700 0.005 0.000 0.752 5 E HN 0.232 nan 8.360 nan 0.000 0.449 6 L N 0.202 121.422 121.223 -0.006 0.000 2.095 6 L HA -0.074 4.266 4.340 0.000 0.000 0.204 6 L C 2.187 179.033 176.870 -0.039 0.000 1.080 6 L CA 0.513 55.351 54.840 -0.003 0.000 0.759 6 L CB -0.104 41.976 42.059 0.036 0.000 0.914 6 L HN 0.244 nan 8.230 nan 0.000 0.439 7 L N -0.017 121.145 121.223 -0.101 0.000 2.012 7 L HA -0.285 4.055 4.340 0.000 0.000 0.210 7 L C 2.489 179.270 176.870 -0.149 0.000 1.073 7 L CA 1.864 56.578 54.840 -0.210 0.000 0.748 7 L CB -0.608 41.116 42.059 -0.558 0.000 0.891 7 L HN 0.277 nan 8.230 nan 0.000 0.431 8 Q N -1.367 118.359 119.800 -0.123 0.000 2.224 8 Q HA -0.182 4.158 4.340 0.000 0.000 0.203 8 Q C 2.148 178.115 176.000 -0.055 0.000 0.970 8 Q CA 1.263 57.016 55.803 -0.083 0.000 0.865 8 Q CB -0.137 28.562 28.738 -0.065 0.000 0.922 8 Q HN 0.429 nan 8.270 nan 0.000 0.445 9 L N 0.217 121.412 121.223 -0.047 0.000 2.093 9 L HA -0.080 4.260 4.340 0.000 0.000 0.208 9 L C 2.061 178.914 176.870 -0.028 0.000 1.085 9 L CA 1.885 56.706 54.840 -0.031 0.000 0.755 9 L CB -0.570 41.475 42.059 -0.023 0.000 0.904 9 L HN 0.073 nan 8.230 nan 0.000 0.435 10 A N -1.599 121.202 122.820 -0.032 0.000 1.930 10 A HA -0.053 4.267 4.320 0.000 0.000 0.215 10 A C 2.208 179.780 177.584 -0.021 0.000 1.176 10 A CA 1.434 53.459 52.037 -0.021 0.000 0.632 10 A CB -0.842 18.151 19.000 -0.012 0.000 0.819 10 A HN 0.241 nan 8.150 nan 0.000 0.445 11 V N 1.087 120.980 119.914 -0.037 0.000 2.343 11 V HA -0.311 3.809 4.120 0.000 0.000 0.247 11 V C 2.182 178.261 176.094 -0.024 0.000 1.051 11 V CA 2.278 64.558 62.300 -0.033 0.000 1.036 11 V CB -1.149 30.643 31.823 -0.051 0.000 0.654 11 V HN 0.627 nan 8.190 nan 0.000 0.451 12 N N 0.289 118.974 118.700 -0.025 0.000 2.080 12 N HA -0.145 4.595 4.740 0.000 0.000 0.189 12 N C 2.053 177.556 175.510 -0.012 0.000 1.036 12 N CA 1.203 54.242 53.050 -0.018 0.000 0.846 12 N CB -0.315 38.160 38.487 -0.019 0.000 1.015 12 N HN 0.458 nan 8.380 nan 0.000 0.423 13 A N 1.240 124.053 122.820 -0.011 0.000 1.884 13 A HA -0.172 4.148 4.320 0.000 0.000 0.219 13 A C 2.422 180.007 177.584 0.002 0.000 1.197 13 A CA 1.576 53.611 52.037 -0.004 0.000 0.637 13 A CB -1.108 17.887 19.000 -0.008 0.000 0.827 13 A HN 0.149 nan 8.150 nan 0.000 0.450 14 V N 0.042 119.956 119.914 0.000 0.000 2.594 14 V HA -0.239 3.881 4.120 0.000 0.000 0.253 14 V C 2.054 178.144 176.094 -0.007 0.000 1.069 14 V CA 2.509 64.810 62.300 0.002 0.000 1.082 14 V CB -0.767 31.058 31.823 0.003 0.000 0.680 14 V HN 0.594 nan 8.190 nan 0.000 0.469 15 D N -0.595 119.799 120.400 -0.010 0.000 2.194 15 D HA -0.101 4.539 4.640 0.000 0.000 0.204 15 D C 1.811 178.106 176.300 -0.008 0.000 0.964 15 D CA 0.640 54.632 54.000 -0.014 0.000 0.846 15 D CB -0.070 40.721 40.800 -0.015 0.000 0.962 15 D HN 0.371 nan 8.370 nan 0.000 0.490 16 D N 0.051 120.450 120.400 -0.002 0.000 2.218 16 D HA -0.088 4.552 4.640 0.000 0.000 0.204 16 D C 1.376 177.680 176.300 0.007 0.000 0.976 16 D CA 0.788 54.790 54.000 0.003 0.000 0.853 16 D CB 0.112 40.917 40.800 0.008 0.000 0.939 16 D HN 0.159 nan 8.370 nan 0.000 0.481 17 K N 0.597 121.003 120.400 0.009 0.000 2.417 17 K HA 0.058 4.378 4.320 0.000 0.000 0.196 17 K C 0.231 176.831 176.600 -0.001 0.000 1.023 17 K CA -0.054 56.240 56.287 0.012 0.000 1.122 17 K CB 0.749 33.264 32.500 0.025 0.000 0.850 17 K HN -0.067 nan 8.250 nan 0.000 0.521 18 K N -0.928 119.466 120.400 -0.009 0.000 3.251 18 K HA -0.144 4.176 4.320 0.000 0.000 0.282 18 K C -0.165 176.410 176.600 -0.042 0.000 1.201 18 K CA 0.824 57.099 56.287 -0.020 0.000 0.827 18 K CB -2.767 29.726 32.500 -0.011 0.000 1.286 18 K HN 0.338 nan 8.250 nan 0.000 0.503 19 A N 1.154 123.944 122.820 -0.050 0.000 2.520 19 A HA 0.223 4.543 4.320 0.000 0.000 0.245 19 A C 0.467 177.956 177.584 -0.158 0.000 1.072 19 A CA 0.309 52.288 52.037 -0.096 0.000 0.761 19 A CB 0.170 19.130 19.000 -0.066 0.000 1.004 19 A HN 0.274 nan 8.150 nan 0.000 0.499 20 E N 0.927 120.932 120.200 -0.324 0.000 2.248 20 E HA 0.367 4.717 4.350 0.000 0.000 0.272 20 E C -0.505 175.840 176.600 -0.424 0.000 1.008 20 E CA -0.615 55.559 56.400 -0.376 0.000 0.856 20 E CB 0.656 30.130 29.700 -0.376 0.000 1.120 20 E HN 0.683 nan 8.360 nan 0.000 0.397 21 Q N -0.738 118.959 119.800 -0.170 0.000 2.452 21 Q HA -0.174 4.166 4.340 0.000 0.000 0.318 21 Q C -0.729 175.263 176.000 -0.013 0.000 1.386 21 Q CA -0.115 55.663 55.803 -0.042 0.000 0.872 21 Q CB -1.776 27.005 28.738 0.072 0.000 1.151 21 Q HN 0.233 nan 8.270 nan 0.000 0.417 22 V N 1.175 121.072 119.914 -0.028 0.000 2.529 22 V HA 0.159 4.279 4.120 0.000 0.000 0.292 22 V C 0.602 176.713 176.094 0.027 0.000 1.028 22 V CA 0.208 62.510 62.300 0.003 0.000 1.074 22 V CB 1.325 33.142 31.823 -0.012 0.000 0.958 22 V HN 0.231 nan 8.190 nan 0.000 0.481 23 V N 4.605 124.554 119.914 0.057 0.000 2.686 23 V HA 0.766 4.886 4.120 0.000 0.000 0.306 23 V C 0.118 176.259 176.094 0.078 0.000 1.065 23 V CA -0.563 61.773 62.300 0.061 0.000 0.894 23 V CB 1.947 33.811 31.823 0.070 0.000 1.004 23 V HN 0.971 nan 8.190 nan 0.000 0.424 24 A N 5.588 128.446 122.820 0.062 0.000 2.312 24 A HA 0.954 5.274 4.320 0.000 0.000 0.328 24 A C -0.972 176.676 177.584 0.107 0.000 1.158 24 A CA -0.544 51.545 52.037 0.087 0.000 0.821 24 A CB 0.929 19.945 19.000 0.026 0.000 1.170 24 A HN 0.790 nan 8.150 nan 0.000 0.490 25 L N 2.700 124.003 121.223 0.133 0.000 2.376 25 L HA 0.349 4.689 4.340 0.000 0.000 0.275 25 L C 0.155 177.022 176.870 -0.007 0.000 0.987 25 L CA -0.842 54.015 54.840 0.028 0.000 0.828 25 L CB 1.589 43.593 42.059 -0.091 0.000 1.249 25 L HN 0.788 nan 8.230 nan 0.000 0.409 29 G N 3.475 112.210 108.800 -0.108 0.000 2.157 29 G HA2 -0.194 3.766 3.960 0.000 0.000 0.248 29 G HA3 -0.194 3.766 3.960 0.000 0.000 0.248 29 G C 0.278 175.139 174.900 -0.065 0.000 0.979 29 G CA 0.392 45.449 45.100 -0.072 0.000 0.650 29 G HN 0.472 nan 8.290 nan 0.000 0.529 30 I N -0.955 119.557 120.570 -0.096 0.000 3.878 30 I HA 0.327 4.497 4.170 0.000 0.000 0.273 30 I C 1.224 177.302 176.117 -0.065 0.000 1.165 30 I CA 1.135 62.389 61.300 -0.077 0.000 1.360 30 I CB -0.119 37.800 38.000 -0.135 0.000 1.539 30 I HN 0.242 nan 8.210 nan 0.000 0.447 31 S N 0.394 116.017 115.700 -0.129 0.000 2.751 31 S HA 0.860 5.330 4.470 0.000 0.000 0.310 31 S C -0.640 173.927 174.600 -0.054 0.000 1.128 31 S CA -0.467 57.689 58.200 -0.074 0.000 0.931 31 S CB 1.612 64.731 63.200 -0.134 0.000 1.177 31 S HN 0.085 nan 8.310 nan 0.000 0.530 36 F N 0.702 120.652 119.950 -0.001 0.000 2.557 36 F HA 0.564 5.091 4.527 0.000 0.000 0.316 36 F C -0.911 175.043 175.800 0.257 0.000 1.141 36 F CA -0.732 57.287 58.000 0.031 0.000 0.922 36 F CB 1.571 40.598 39.000 0.044 0.000 1.194 36 F HN -0.171 nan 8.300 nan 0.000 0.443 37 F N 3.908 123.896 119.950 0.063 0.000 2.436 37 F HA 0.616 5.143 4.527 0.000 0.000 0.340 37 F C -0.476 175.369 175.800 0.074 0.000 1.113 37 F CA -1.508 56.499 58.000 0.011 0.000 1.022 37 F CB 1.735 40.571 39.000 -0.275 0.000 1.128 37 F HN 0.217 nan 8.300 nan 0.000 0.466 38 L N 5.363 126.767 121.223 0.301 0.000 2.362 38 L HA 0.705 5.045 4.340 0.000 0.000 0.275 38 L C -1.138 175.886 176.870 0.256 0.000 0.998 38 L CA -0.217 54.754 54.840 0.218 0.000 0.820 38 L CB 1.244 43.385 42.059 0.138 0.000 1.270 38 L HN 0.447 nan 8.230 nan 0.000 0.415 39 I N 4.543 125.250 120.570 0.228 0.000 2.646 39 I HA 0.740 4.910 4.170 0.000 0.000 0.299 39 I C -0.503 175.734 176.117 0.200 0.000 1.036 39 I CA -0.728 60.744 61.300 0.288 0.000 1.074 39 I CB 1.845 40.026 38.000 0.302 0.000 1.258 39 I HN 0.896 nan 8.210 nan 0.000 0.430 40 C N 2.454 121.873 119.300 0.198 0.000 3.211 40 C HA 0.801 5.261 4.460 0.000 0.000 0.350 40 C C -1.235 173.749 174.990 -0.010 0.000 1.413 40 C CA -0.669 58.376 59.018 0.046 0.000 1.203 40 C CB 1.523 29.260 27.740 -0.005 0.000 1.506 40 C HN 1.035 nan 8.230 nan 0.000 0.448 41 H N -0.264 118.743 119.070 -0.105 0.000 3.008 41 H HA 0.855 5.411 4.556 0.000 0.000 0.354 41 H C -0.460 174.792 175.328 -0.127 0.000 1.252 41 H CA 0.031 55.948 56.048 -0.217 0.000 1.117 41 H CB 1.166 30.610 29.762 -0.531 0.000 1.857 41 H HN 1.553 nan 8.280 nan 0.000 0.547 42 G N -0.314 108.571 108.800 0.141 0.000 2.511 42 G HA2 0.264 4.224 3.960 0.000 0.000 0.318 42 G HA3 0.264 4.224 3.960 0.000 0.000 0.318 42 G C -0.362 174.514 174.900 -0.039 0.000 1.210 42 G CA -1.006 44.124 45.100 0.051 0.000 0.969 42 G HN 0.691 nan 8.290 nan 0.000 0.484 43 N N -0.598 118.056 118.700 -0.075 0.000 2.336 43 N HA 0.090 4.830 4.740 0.000 0.000 0.189 43 N C 0.367 175.708 175.510 -0.283 0.000 1.113 43 N CA 0.458 53.410 53.050 -0.163 0.000 0.858 43 N CB 0.585 39.057 38.487 -0.025 0.000 0.970 43 N HN 0.574 nan 8.380 nan 0.000 0.471 44 S N -1.476 114.057 115.700 -0.278 0.000 2.588 44 S HA 0.345 4.815 4.470 0.000 0.000 0.269 44 S C 0.356 174.965 174.600 0.014 0.000 1.157 44 S CA -0.815 57.332 58.200 -0.088 0.000 0.824 44 S CB 1.926 65.129 63.200 0.005 0.000 1.126 44 S HN -0.091 nan 8.310 nan 0.000 0.464 45 E N 0.600 120.916 120.200 0.194 0.000 2.204 45 E HA -0.128 4.222 4.350 0.000 0.000 0.195 45 E C 1.672 178.274 176.600 0.004 0.000 0.990 45 E CA 0.891 57.372 56.400 0.135 0.000 0.821 45 E CB -0.058 29.695 29.700 0.090 0.000 0.750 45 E HN 0.637 nan 8.360 nan 0.000 0.477 46 K N 1.029 121.429 120.400 0.000 0.000 2.103 46 K HA -0.160 4.160 4.320 0.000 0.000 0.204 46 K C 2.156 178.740 176.600 -0.027 0.000 1.052 46 K CA 0.978 57.249 56.287 -0.026 0.000 0.945 46 K CB 0.114 32.607 32.500 -0.011 0.000 0.722 46 K HN 0.034 nan 8.250 nan 0.000 0.443 47 Q N 0.403 120.191 119.800 -0.021 0.000 2.123 47 Q HA -0.078 4.262 4.340 0.000 0.000 0.199 47 Q C 1.946 177.937 176.000 -0.016 0.000 0.966 47 Q CA 0.968 56.761 55.803 -0.018 0.000 0.845 47 Q CB 0.282 29.006 28.738 -0.024 0.000 0.907 47 Q HN 0.178 nan 8.270 nan 0.000 0.439 48 V N 1.022 120.920 119.914 -0.026 0.000 2.343 48 V HA -0.274 3.846 4.120 0.000 0.000 0.247 48 V C 2.127 178.199 176.094 -0.037 0.000 1.051 48 V CA 1.881 64.169 62.300 -0.019 0.000 1.036 48 V CB -0.423 31.401 31.823 0.002 0.000 0.654 48 V HN 0.407 nan 8.190 nan 0.000 0.451 49 Q N -0.619 119.116 119.800 -0.110 0.000 2.172 49 Q HA -0.066 4.274 4.340 0.000 0.000 0.200 49 Q C 2.397 178.442 176.000 0.075 0.000 0.964 49 Q CA 1.360 57.047 55.803 -0.193 0.000 0.855 49 Q CB -0.299 28.181 28.738 -0.431 0.000 0.918 49 Q HN 0.683 nan 8.270 nan 0.000 0.444 50 A N 0.940 123.788 122.820 0.046 0.000 1.902 50 A HA -0.172 4.148 4.320 0.000 0.000 0.217 50 A C 1.990 179.648 177.584 0.123 0.000 1.181 50 A CA 1.085 53.174 52.037 0.087 0.000 0.623 50 A CB -0.539 18.483 19.000 0.037 0.000 0.818 50 A HN 0.286 nan 8.150 nan 0.000 0.443 51 I N -0.282 120.337 120.570 0.082 0.000 2.163 51 I HA -0.258 3.912 4.170 0.000 0.000 0.240 51 I C 2.996 179.176 176.117 0.106 0.000 1.081 51 I CA 1.088 62.431 61.300 0.072 0.000 1.353 51 I CB -0.464 37.559 38.000 0.037 0.000 1.054 51 I HN 0.339 nan 8.210 nan 0.000 0.407 52 A N -0.179 122.730 122.820 0.147 0.000 1.940 52 A HA -0.291 4.029 4.320 0.000 0.000 0.219 52 A C 2.338 180.046 177.584 0.207 0.000 1.176 52 A CA 1.791 53.943 52.037 0.192 0.000 0.631 52 A CB -1.078 18.110 19.000 0.312 0.000 0.814 52 A HN 0.520 nan 8.150 nan 0.000 0.446 53 H N -1.003 118.181 119.070 0.190 0.000 2.363 53 H HA -0.097 4.459 4.556 0.000 0.000 0.301 53 H C 2.123 177.474 175.328 0.040 0.000 1.074 53 H CA 1.820 57.929 56.048 0.102 0.000 1.354 53 H CB 0.128 29.978 29.762 0.146 0.000 1.397 53 H HN 0.548 nan 8.280 nan 0.000 0.516 54 E N 1.000 121.271 120.200 0.117 0.000 2.153 54 E HA -0.110 4.240 4.350 0.000 0.000 0.194 54 E C 2.506 179.095 176.600 -0.019 0.000 0.988 54 E CA 0.611 57.037 56.400 0.044 0.000 0.811 54 E CB -0.459 29.276 29.700 0.059 0.000 0.746 54 E HN 0.465 nan 8.360 nan 0.000 0.466 55 L N 0.044 121.260 121.223 -0.011 0.000 2.072 55 L HA -0.122 4.218 4.340 0.000 0.000 0.205 55 L C 2.542 179.368 176.870 -0.073 0.000 1.079 55 L CA 1.450 56.273 54.840 -0.029 0.000 0.752 55 L CB -0.272 41.782 42.059 -0.008 0.000 0.906 55 L HN 0.154 nan 8.230 nan 0.000 0.436 56 K N 0.345 120.671 120.400 -0.124 0.000 2.025 56 K HA -0.273 4.047 4.320 0.000 0.000 0.207 56 K C 2.219 178.696 176.600 -0.205 0.000 1.049 56 K CA 1.690 57.864 56.287 -0.188 0.000 0.933 56 K CB -0.029 32.295 32.500 -0.293 0.000 0.714 56 K HN 0.073 nan 8.250 nan 0.000 0.438 57 K N 0.328 120.571 120.400 -0.262 0.000 2.032 57 K HA -0.130 4.190 4.320 0.000 0.000 0.209 57 K C 1.879 178.420 176.600 -0.099 0.000 1.048 57 K CA 1.614 57.787 56.287 -0.190 0.000 0.927 57 K CB -0.045 32.364 32.500 -0.151 0.000 0.712 57 K HN 0.027 nan 8.250 nan 0.000 0.441 58 V N 1.034 120.904 119.914 -0.074 0.000 2.515 58 V HA -0.206 3.914 4.120 0.000 0.000 0.250 58 V C 2.316 178.382 176.094 -0.047 0.000 1.058 58 V CA 1.863 64.135 62.300 -0.046 0.000 1.064 58 V CB -0.452 31.352 31.823 -0.032 0.000 0.675 58 V HN 0.514 nan 8.190 nan 0.000 0.461 59 A N -0.830 121.955 122.820 -0.058 0.000 1.969 59 A HA -0.238 4.082 4.320 0.000 0.000 0.218 59 A C 2.108 179.661 177.584 -0.050 0.000 1.169 59 A CA 1.548 53.554 52.037 -0.051 0.000 0.635 59 A CB -0.337 18.628 19.000 -0.058 0.000 0.810 59 A HN 0.634 nan 8.150 nan 0.000 0.445 60 Q N -0.669 119.093 119.800 -0.063 0.000 2.389 60 Q HA -0.047 4.293 4.340 0.000 0.000 0.204 60 Q C 1.569 177.544 176.000 -0.042 0.000 0.944 60 Q CA 0.910 56.679 55.803 -0.056 0.000 0.908 60 Q CB 0.073 28.768 28.738 -0.071 0.000 1.002 60 Q HN 0.768 nan 8.270 nan 0.000 0.493 61 E N 0.563 120.740 120.200 -0.039 0.000 2.060 61 E HA -0.149 4.201 4.350 0.000 0.000 0.189 61 E C 1.700 178.286 176.600 -0.022 0.000 0.974 61 E CA 0.602 56.985 56.400 -0.028 0.000 0.808 61 E CB 0.103 29.788 29.700 -0.025 0.000 0.768 61 E HN 0.075 nan 8.360 nan 0.000 0.453 62 Q N 0.020 119.806 119.800 -0.023 0.000 2.488 62 Q HA 0.030 4.370 4.340 0.000 0.000 0.211 62 Q C 0.557 176.547 176.000 -0.017 0.000 0.967 62 Q CA 0.824 56.616 55.803 -0.018 0.000 0.926 62 Q CB 0.184 28.912 28.738 -0.017 0.000 0.992 62 Q HN 0.406 nan 8.270 nan 0.000 0.506 63 G N 0.339 109.126 108.800 -0.021 0.000 2.225 63 G HA2 -0.268 3.692 3.960 0.000 0.000 0.264 63 G HA3 -0.268 3.692 3.960 0.000 0.000 0.264 63 G C -0.269 174.620 174.900 -0.019 0.000 1.060 63 G CA 0.342 45.430 45.100 -0.020 0.000 0.833 63 G HN 0.290 nan 8.290 nan 0.000 0.498 64 I N -0.206 120.351 120.570 -0.022 0.000 2.460 64 I HA 0.482 4.652 4.170 0.000 0.000 0.298 64 I C 0.398 176.500 176.117 -0.024 0.000 0.989 64 I CA -0.949 60.340 61.300 -0.018 0.000 1.173 64 I CB 1.810 39.801 38.000 -0.015 0.000 1.338 64 I HN 0.286 nan 8.210 nan 0.000 0.456 65 E N 6.419 126.607 120.200 -0.020 0.000 2.167 65 E HA 0.375 4.725 4.350 0.000 0.000 0.284 65 E C -1.011 175.572 176.600 -0.028 0.000 1.016 65 E CA -0.418 55.967 56.400 -0.025 0.000 0.817 65 E CB 0.794 30.482 29.700 -0.019 0.000 1.080 65 E HN 0.448 nan 8.360 nan 0.000 0.397 66 I N 6.306 126.853 120.570 -0.040 0.000 2.363 66 I HA 0.041 4.211 4.170 0.000 0.000 0.292 66 I C 1.125 177.217 176.117 -0.042 0.000 1.075 66 I CA -0.188 61.085 61.300 -0.046 0.000 1.333 66 I CB 0.848 38.810 38.000 -0.063 0.000 1.415 66 I HN 0.670 nan 8.210 nan 0.000 0.502 67 K N 5.660 126.039 120.400 -0.036 0.000 2.116 67 K HA 0.109 4.429 4.320 0.000 0.000 0.203 67 K C 0.607 177.180 176.600 -0.044 0.000 1.052 67 K CA 0.892 57.160 56.287 -0.033 0.000 0.952 67 K CB 0.217 32.704 32.500 -0.021 0.000 0.729 67 K HN 0.542 nan 8.250 nan 0.000 0.446 68 R N -0.166 120.300 120.500 -0.057 0.000 2.774 68 R HA 0.512 4.852 4.340 0.000 0.000 0.272 68 R C -1.625 174.623 176.300 -0.086 0.000 1.000 68 R CA -0.710 55.347 56.100 -0.072 0.000 0.906 68 R CB 2.090 32.342 30.300 -0.080 0.000 1.227 68 R HN -0.039 nan 8.270 nan 0.000 0.468 69 L N 1.537 122.708 121.223 -0.087 0.000 2.753 69 L HA 0.374 4.714 4.340 0.000 0.000 0.259 69 L C -1.651 175.176 176.870 -0.072 0.000 0.958 69 L CA -0.139 54.652 54.840 -0.082 0.000 0.955 69 L CB 1.516 43.525 42.059 -0.083 0.000 1.317 69 L HN 0.688 nan 8.230 nan 0.000 0.436 70 E N 3.049 123.193 120.200 -0.094 0.000 2.317 70 E HA 0.658 5.008 4.350 0.000 0.000 0.270 70 E C 0.310 176.852 176.600 -0.096 0.000 0.885 70 E CA -0.473 55.866 56.400 -0.101 0.000 0.760 70 E CB 2.137 31.738 29.700 -0.164 0.000 1.227 70 E HN 0.779 nan 8.360 nan 0.000 0.434 71 G N 1.136 109.905 108.800 -0.052 0.000 2.143 71 G HA2 -0.371 3.589 3.960 0.000 0.000 0.248 71 G HA3 -0.371 3.589 3.960 0.000 0.000 0.248 71 G C 0.291 175.209 174.900 0.030 0.000 0.991 71 G CA 0.765 45.844 45.100 -0.034 0.000 0.689 71 G HN 0.662 nan 8.290 nan 0.000 0.522 72 Y N 0.409 120.686 120.300 -0.038 0.000 2.163 72 Y HA 0.011 4.561 4.550 -0.000 0.000 0.288 72 Y C 2.578 178.481 175.900 0.005 0.000 1.136 72 Y CA 2.509 60.603 58.100 -0.009 0.000 1.147 72 Y CB -0.063 38.395 38.460 -0.004 0.000 0.987 72 Y HN 0.452 nan 8.280 nan 0.000 0.509 73 E N -0.421 119.843 120.200 0.106 0.000 2.038 73 E HA -0.326 4.024 4.350 0.000 0.000 0.195 73 E C 2.155 178.724 176.600 -0.052 0.000 1.000 73 E CA 1.665 58.081 56.400 0.026 0.000 0.803 73 E CB -0.154 29.584 29.700 0.064 0.000 0.750 73 E HN 0.399 nan 8.360 nan 0.000 0.448 74 Q N -0.426 119.358 119.800 -0.028 0.000 2.170 74 Q HA -0.019 4.321 4.340 0.000 0.000 0.203 74 Q C 0.654 176.630 176.000 -0.039 0.000 0.976 74 Q CA 1.064 56.852 55.803 -0.025 0.000 0.858 74 Q CB -0.077 28.660 28.738 -0.002 0.000 0.907 74 Q HN 0.371 nan 8.270 nan 0.000 0.433 75 A N -0.304 122.474 122.820 -0.069 0.000 2.783 75 A HA -0.286 4.034 4.320 0.000 0.000 0.292 75 A C 0.957 178.572 177.584 0.051 0.000 1.495 75 A CA 1.219 53.219 52.037 -0.062 0.000 0.787 75 A CB -1.178 17.757 19.000 -0.108 0.000 1.017 75 A HN 0.281 nan 8.150 nan 0.000 0.516 76 R N -2.428 118.118 120.500 0.076 0.000 2.225 76 R HA 0.162 4.502 4.340 0.000 0.000 0.194 76 R C 0.253 176.688 176.300 0.225 0.000 0.949 76 R CA 1.074 57.258 56.100 0.140 0.000 1.088 76 R CB 0.266 30.631 30.300 0.107 0.000 1.106 76 R HN 1.015 nan 8.270 nan 0.000 0.566 77 W N 1.553 122.795 121.300 -0.096 0.000 2.525 77 W HA 0.347 5.007 4.660 -0.000 0.000 0.294 77 W C -1.755 174.613 176.519 -0.251 0.000 1.044 77 W CA -1.413 55.754 57.345 -0.297 0.000 1.169 77 W CB 0.344 29.657 29.460 -0.245 0.000 1.042 77 W HN -0.361 nan 8.180 nan 0.000 0.316 78 V N 6.911 126.876 119.914 0.086 0.000 2.432 78 V HA 0.393 4.513 4.120 0.000 0.000 0.275 78 V C 0.048 176.105 176.094 -0.061 0.000 1.043 78 V CA -0.728 61.570 62.300 -0.004 0.000 0.925 78 V CB 1.482 33.333 31.823 0.046 0.000 0.985 78 V HN 0.441 nan 8.190 nan 0.000 0.466 79 L N 6.362 127.474 121.223 -0.185 0.000 2.305 79 L HA 0.658 4.998 4.340 0.000 0.000 0.284 79 L C -1.260 175.491 176.870 -0.198 0.000 1.013 79 L CA -0.531 54.135 54.840 -0.291 0.000 0.819 79 L CB 1.311 43.121 42.059 -0.414 0.000 1.227 79 L HN 0.531 nan 8.230 nan 0.000 0.417 80 I N 4.543 125.002 120.570 -0.185 0.000 2.390 80 I HA 0.301 4.471 4.170 0.000 0.000 0.283 80 I C -0.319 175.726 176.117 -0.120 0.000 1.016 80 I CA -0.341 60.889 61.300 -0.117 0.000 1.151 80 I CB 1.176 39.136 38.000 -0.067 0.000 1.293 80 I HN 0.417 nan 8.210 nan 0.000 0.458 81 D N 6.523 126.860 120.400 -0.106 0.000 2.365 81 D HA 0.239 4.879 4.640 0.000 0.000 0.237 81 D C 0.521 176.797 176.300 -0.041 0.000 1.190 81 D CA 0.077 54.032 54.000 -0.075 0.000 0.867 81 D CB 1.028 41.789 40.800 -0.065 0.000 1.050 81 D HN 0.472 nan 8.370 nan 0.000 0.491 82 L N 2.981 124.192 121.223 -0.019 0.000 2.700 82 L HA 0.295 4.635 4.340 0.000 0.000 0.234 82 L C 1.623 178.502 176.870 0.015 0.000 1.156 82 L CA 0.011 54.848 54.840 -0.005 0.000 0.946 82 L CB -0.101 41.959 42.059 0.002 0.000 1.216 82 L HN 0.678 nan 8.230 nan 0.000 0.493 83 G N 0.565 109.379 108.800 0.022 0.000 3.076 83 G HA2 -0.293 3.667 3.960 0.000 0.000 0.256 83 G HA3 -0.293 3.667 3.960 0.000 0.000 0.256 83 G C 0.484 175.422 174.900 0.063 0.000 1.589 83 G CA 0.124 45.245 45.100 0.035 0.000 1.044 83 G HN 0.193 nan 8.290 nan 0.000 0.563 84 D N 0.758 121.199 120.400 0.069 0.000 2.263 84 D HA 0.133 4.773 4.640 0.000 0.000 0.208 84 D C 0.930 177.321 176.300 0.151 0.000 0.971 84 D CA 1.542 55.596 54.000 0.090 0.000 0.867 84 D CB 0.425 41.277 40.800 0.087 0.000 0.929 84 D HN 0.290 nan 8.370 nan 0.000 0.492 85 V N 0.907 120.910 119.914 0.148 0.000 2.656 85 V HA 0.289 4.409 4.120 0.000 0.000 0.307 85 V C -0.233 175.934 176.094 0.123 0.000 1.051 85 V CA -0.730 61.685 62.300 0.192 0.000 0.893 85 V CB 2.924 34.843 31.823 0.160 0.000 0.999 85 V HN -0.292 nan 8.190 nan 0.000 0.426 86 V N 5.394 125.389 119.914 0.136 0.000 2.444 86 V HA 0.483 4.603 4.120 0.000 0.000 0.294 86 V C -0.345 175.740 176.094 -0.014 0.000 1.022 86 V CA -0.591 61.694 62.300 -0.024 0.000 0.850 86 V CB 2.027 33.747 31.823 -0.172 0.000 0.992 86 V HN 0.611 nan 8.190 nan 0.000 0.426 87 V N 4.356 124.235 119.914 -0.059 0.000 2.472 87 V HA 0.469 4.589 4.120 0.000 0.000 0.290 87 V C -0.618 175.423 176.094 -0.090 0.000 1.037 87 V CA -0.679 61.629 62.300 0.012 0.000 0.908 87 V CB 1.415 33.248 31.823 0.017 0.000 0.985 87 V HN 0.901 nan 8.190 nan 0.000 0.454 88 H N 2.148 121.280 119.070 0.103 0.000 2.685 88 H HA 0.548 5.104 4.556 0.000 0.000 0.307 88 H C -0.624 174.751 175.328 0.078 0.000 1.017 88 H CA -0.420 55.708 56.048 0.134 0.000 1.237 88 H CB 1.630 31.604 29.762 0.352 0.000 1.409 88 H HN 0.430 nan 8.280 nan 0.000 0.488 89 V N 5.631 125.569 119.914 0.041 0.000 2.294 89 V HA 0.229 4.349 4.120 0.000 0.000 0.272 89 V C -0.322 175.722 176.094 -0.084 0.000 1.027 89 V CA -0.513 61.804 62.300 0.029 0.000 0.823 89 V CB -0.613 31.229 31.823 0.031 0.000 1.030 89 V HN 0.515 nan 8.190 nan 0.000 0.457 90 F N 2.595 122.463 119.950 -0.137 0.000 2.408 90 F HA 0.477 5.004 4.527 0.000 0.000 0.325 90 F C 0.684 176.380 175.800 -0.173 0.000 1.082 90 F CA -0.586 57.270 58.000 -0.241 0.000 1.032 90 F CB 0.726 39.314 39.000 -0.688 0.000 1.259 90 F HN 0.428 nan 8.300 nan 0.000 0.503 91 H N 2.267 121.363 119.070 0.043 0.000 2.527 91 H HA 0.137 4.693 4.556 0.000 0.000 0.321 91 H C 0.891 176.186 175.328 -0.054 0.000 1.087 91 H CA -0.437 55.619 56.048 0.014 0.000 1.337 91 H CB 1.493 31.284 29.762 0.048 0.000 1.440 91 H HN 0.779 nan 8.280 nan 0.000 0.490 92 K N 3.221 123.469 120.400 -0.254 0.000 2.293 92 K HA -0.178 4.142 4.320 0.000 0.000 0.204 92 K C -0.094 176.652 176.600 0.244 0.000 1.045 92 K CA 2.051 58.188 56.287 -0.249 0.000 0.933 92 K CB 0.203 32.485 32.500 -0.362 0.000 0.736 92 K HN 0.415 nan 8.250 nan 0.000 0.463 93 D N 0.756 121.468 120.400 0.520 0.000 2.349 93 D HA 0.010 4.650 4.640 0.000 0.000 0.214 93 D C -0.391 176.099 176.300 0.316 0.000 1.063 93 D CA 0.174 54.397 54.000 0.371 0.000 0.847 93 D CB 0.245 41.188 40.800 0.238 0.000 0.933 93 D HN 0.286 nan 8.370 nan 0.000 0.513 94 E N 1.062 121.483 120.200 0.368 0.000 2.324 94 E HA 0.076 4.426 4.350 0.000 0.000 0.271 94 E C 1.168 177.982 176.600 0.358 0.000 1.028 94 E CA 0.018 56.607 56.400 0.314 0.000 0.890 94 E CB 0.607 30.532 29.700 0.376 0.000 1.004 94 E HN -0.057 nan 8.360 nan 0.000 0.431 95 R N 3.278 123.932 120.500 0.257 0.000 2.073 95 R HA -0.072 4.268 4.340 0.000 0.000 0.229 95 R C 1.743 178.127 176.300 0.139 0.000 1.120 95 R CA 1.199 57.436 56.100 0.227 0.000 0.967 95 R CB -0.295 30.078 30.300 0.123 0.000 0.862 95 R HN 0.583 nan 8.270 nan 0.000 0.436 96 A N 0.502 123.372 122.820 0.084 0.000 2.131 96 A HA -0.205 4.115 4.320 0.000 0.000 0.220 96 A C 1.764 179.141 177.584 -0.346 0.000 1.158 96 A CA 0.949 52.949 52.037 -0.062 0.000 0.665 96 A CB -0.560 18.434 19.000 -0.011 0.000 0.795 96 A HN 0.458 nan 8.150 nan 0.000 0.460 97 Y N -1.223 118.704 120.300 -0.621 0.000 2.516 97 Y HA -0.024 4.526 4.550 0.000 0.000 0.291 97 Y C 1.113 176.462 175.900 -0.919 0.000 1.131 97 Y CA 0.703 58.053 58.100 -1.250 0.000 1.281 97 Y CB -0.191 37.544 38.460 -1.208 0.000 1.013 97 Y HN 0.411 nan 8.280 nan 0.000 0.554 98 Y N -1.251 118.784 120.300 -0.442 0.000 2.467 98 Y HA 0.241 4.791 4.550 0.000 0.000 0.250 98 Y C 1.232 176.964 175.900 -0.280 0.000 1.155 98 Y CA 0.170 58.028 58.100 -0.402 0.000 1.249 98 Y CB 0.003 38.306 38.460 -0.263 0.000 1.146 98 Y HN 0.107 nan 8.280 nan 0.000 0.524 99 N N -0.467 118.139 118.700 -0.155 0.000 2.187 99 N HA 0.052 4.792 4.740 0.000 0.000 0.212 99 N C 0.864 176.249 175.510 -0.210 0.000 1.152 99 N CA -0.021 52.950 53.050 -0.132 0.000 0.872 99 N CB 0.291 38.731 38.487 -0.078 0.000 1.025 99 N HN 0.088 nan 8.380 nan 0.000 0.514 100 L N 1.531 122.574 121.223 -0.299 0.000 2.633 100 L HA -0.019 4.321 4.340 0.000 0.000 0.235 100 L C 2.159 178.900 176.870 -0.215 0.000 1.163 100 L CA 1.261 55.912 54.840 -0.315 0.000 0.859 100 L CB -0.488 41.380 42.059 -0.318 0.000 0.973 100 L HN 0.216 nan 8.230 nan 0.000 0.451 101 E N -0.163 119.936 120.200 -0.168 0.000 2.033 101 E HA -0.179 4.171 4.350 0.000 0.000 0.189 101 E C 1.912 178.447 176.600 -0.108 0.000 0.979 101 E CA 0.839 57.184 56.400 -0.092 0.000 0.802 101 E CB 0.217 29.870 29.700 -0.078 0.000 0.763 101 E HN 0.465 nan 8.360 nan 0.000 0.449 102 K N 0.428 120.745 120.400 -0.138 0.000 2.015 102 K HA -0.125 4.195 4.320 0.000 0.000 0.216 102 K C 1.095 177.563 176.600 -0.220 0.000 1.052 102 K CA 0.831 57.036 56.287 -0.137 0.000 0.937 102 K CB -0.537 31.887 32.500 -0.127 0.000 0.719 102 K HN 0.123 nan 8.250 nan 0.000 0.446 103 L N 2.020 122.994 121.223 -0.416 0.000 2.559 103 L HA -0.110 4.230 4.340 0.000 0.000 0.274 103 L C -0.098 176.340 176.870 -0.720 0.000 1.205 103 L CA 0.083 54.409 54.840 -0.857 0.000 0.907 103 L CB -0.439 40.750 42.059 -1.451 0.000 1.153 103 L HN 0.324 nan 8.230 nan 0.000 0.490 109 T N -0.958 113.612 114.554 0.026 0.000 2.779 109 T HA 0.419 4.769 4.350 0.000 0.000 0.296 109 T C 0.522 175.249 174.700 0.046 0.000 0.938 109 T CA -0.326 61.797 62.100 0.037 0.000 1.119 109 T CB 1.450 70.337 68.868 0.032 0.000 0.891 109 T HN 0.019 nan 8.240 nan 0.000 0.526 110 V N 3.130 123.085 119.914 0.068 0.000 2.715 110 V HA 0.248 4.368 4.120 0.000 0.000 0.299 110 V C 0.816 176.927 176.094 0.028 0.000 1.054 110 V CA -0.541 61.801 62.300 0.070 0.000 1.077 110 V CB 0.822 32.703 31.823 0.096 0.000 0.972 110 V HN 0.947 nan 8.190 nan 0.000 0.484 111 E N 3.074 123.284 120.200 0.017 0.000 2.319 111 E HA 0.661 5.011 4.350 0.000 0.000 0.268 111 E C -0.801 175.791 176.600 -0.015 0.000 1.050 111 E CA -0.105 56.297 56.400 0.003 0.000 0.878 111 E CB 0.900 30.603 29.700 0.006 0.000 1.066 111 E HN 0.521 nan 8.360 nan 0.000 0.406 112 L N 0.000 121.214 121.223 -0.015 0.000 2.949 112 L HA 0.000 4.340 4.340 0.000 0.000 0.249 112 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 112 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502