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 3hze_1_F DATA FIRST_RESID 2 DATA SEQUENCE ATYYYILASK KFLTEEEPLE EVFRERQRHY REQGKEIDFW LVPEPAFLEQ DATA SEQUENCE PQFAEQKARC PQPAAAIIST NQQFIQWLKL RLEYVLXGQF TSEEVPNPLA DATA SEQUENCE SLASVLE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.467 177.584 -0.195 0.000 1.274 2 A CA 0.000 51.963 52.037 -0.123 0.000 0.836 2 A CB 0.000 18.852 19.000 -0.246 0.000 0.831 3 T N 1.537 115.879 114.554 -0.354 0.000 2.779 3 T HA 0.632 4.981 4.350 -0.000 0.000 0.280 3 T C -1.260 172.973 174.700 -0.778 0.000 0.987 3 T CA 0.204 62.044 62.100 -0.433 0.000 0.966 3 T CB 0.300 68.948 68.868 -0.367 0.000 0.933 3 T HN 0.370 nan 8.240 nan 0.000 0.442 4 Y N 1.781 121.666 120.300 -0.691 0.000 2.377 4 Y HA 0.553 5.103 4.550 -0.000 0.000 0.339 4 Y C -0.423 174.971 175.900 -0.844 0.000 1.011 4 Y CA -1.032 56.646 58.100 -0.704 0.000 1.093 4 Y CB 1.124 39.055 38.460 -0.882 0.000 1.201 4 Y HN 0.566 nan 8.280 nan 0.000 0.455 5 Y N 2.581 122.880 120.300 -0.001 0.000 2.446 5 Y HA 0.551 5.101 4.550 -0.000 0.000 0.338 5 Y C -0.610 175.365 175.900 0.126 0.000 1.055 5 Y CA -1.427 56.666 58.100 -0.011 0.000 1.101 5 Y CB 1.455 39.912 38.460 -0.005 0.000 1.221 5 Y HN 0.547 nan 8.280 nan 0.000 0.460 6 Y N 0.601 121.014 120.300 0.188 0.000 2.609 6 Y HA 0.778 5.328 4.550 -0.000 0.000 0.336 6 Y C -1.513 174.504 175.900 0.194 0.000 1.129 6 Y CA -2.344 55.877 58.100 0.201 0.000 1.040 6 Y CB 0.940 39.518 38.460 0.197 0.000 1.310 6 Y HN 0.544 nan 8.280 nan 0.000 0.460 7 I N 1.645 122.449 120.570 0.389 0.000 2.530 7 I HA 0.839 5.009 4.170 -0.000 0.000 0.297 7 I C -1.764 174.617 176.117 0.440 0.000 1.011 7 I CA -1.205 60.261 61.300 0.276 0.000 1.107 7 I CB 2.106 40.195 38.000 0.149 0.000 1.285 7 I HN 0.693 nan 8.210 nan 0.000 0.436 8 L N 5.694 127.140 121.223 0.372 0.000 2.408 8 L HA 1.005 5.345 4.340 -0.000 0.000 0.268 8 L C -0.790 176.178 176.870 0.164 0.000 0.986 8 L CA -0.111 54.915 54.840 0.310 0.000 0.820 8 L CB 1.671 43.959 42.059 0.382 0.000 1.303 8 L HN 1.073 nan 8.230 nan 0.000 0.411 9 A N 1.875 124.772 122.820 0.129 0.000 2.564 9 A HA 0.737 5.057 4.320 -0.000 0.000 0.291 9 A C -0.844 176.793 177.584 0.088 0.000 1.102 9 A CA -0.077 51.994 52.037 0.058 0.000 0.660 9 A CB 0.814 19.835 19.000 0.034 0.000 1.283 9 A HN 1.079 nan 8.150 nan 0.000 0.430 10 S N 0.057 115.804 115.700 0.077 0.000 2.584 10 S HA 0.231 4.701 4.470 -0.000 0.000 0.270 10 S C 0.938 175.622 174.600 0.141 0.000 1.346 10 S CA 0.512 58.767 58.200 0.092 0.000 1.018 10 S CB 0.959 64.209 63.200 0.082 0.000 0.899 10 S HN 0.888 nan 8.310 nan 0.000 0.542 11 K N 1.759 122.212 120.400 0.089 0.000 2.057 11 K HA -0.160 4.159 4.320 -0.000 0.000 0.206 11 K C 2.212 178.863 176.600 0.085 0.000 1.050 11 K CA 1.660 57.993 56.287 0.078 0.000 0.935 11 K CB -0.320 32.203 32.500 0.039 0.000 0.715 11 K HN 0.854 nan 8.250 nan 0.000 0.439 12 K N -0.314 120.135 120.400 0.082 0.000 2.097 12 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 12 K C 2.020 178.672 176.600 0.087 0.000 1.049 12 K CA 1.505 57.831 56.287 0.065 0.000 0.933 12 K CB -0.520 32.013 32.500 0.054 0.000 0.717 12 K HN 0.138 nan 8.250 nan 0.000 0.442 13 F N 2.235 122.187 119.950 0.005 0.000 2.113 13 F HA 0.004 4.531 4.527 -0.000 0.000 0.297 13 F C 1.772 177.588 175.800 0.026 0.000 1.103 13 F CA 1.177 59.182 58.000 0.008 0.000 1.248 13 F CB -0.032 38.979 39.000 0.018 0.000 0.999 13 F HN -0.123 nan 8.300 nan 0.000 0.475 14 L N 0.081 121.387 121.223 0.139 0.000 2.465 14 L HA -0.096 4.244 4.340 -0.000 0.000 0.224 14 L C 2.086 178.935 176.870 -0.035 0.000 1.145 14 L CA 1.363 56.230 54.840 0.045 0.000 0.834 14 L CB -0.953 41.208 42.059 0.170 0.000 0.944 14 L HN 0.415 nan 8.230 nan 0.000 0.451 15 T N -5.112 109.418 114.554 -0.039 0.000 3.085 15 T HA 0.064 4.414 4.350 -0.000 0.000 0.241 15 T C 1.560 176.220 174.700 -0.066 0.000 0.988 15 T CA -0.066 62.011 62.100 -0.039 0.000 1.117 15 T CB 0.103 68.964 68.868 -0.012 0.000 0.978 15 T HN 0.214 nan 8.240 nan 0.000 0.454 16 E N 0.774 120.928 120.200 -0.077 0.000 2.166 16 E HA 0.051 4.401 4.350 -0.000 0.000 0.192 16 E C 2.166 178.684 176.600 -0.138 0.000 0.967 16 E CA 0.506 56.858 56.400 -0.080 0.000 0.840 16 E CB 0.267 29.939 29.700 -0.047 0.000 0.795 16 E HN 0.452 nan 8.360 nan 0.000 0.470 17 E N 1.095 121.144 120.200 -0.252 0.000 2.034 17 E HA 0.015 4.365 4.350 -0.000 0.000 0.192 17 E C 0.511 176.859 176.600 -0.421 0.000 0.963 17 E CA 0.796 56.968 56.400 -0.380 0.000 0.831 17 E CB 0.157 29.473 29.700 -0.640 0.000 0.801 17 E HN 0.048 nan 8.360 nan 0.000 0.463 18 E N 2.019 121.821 120.200 -0.664 0.000 2.546 18 E HA 0.258 4.608 4.350 -0.000 0.000 0.227 18 E C -2.303 174.175 176.600 -0.203 0.000 1.009 18 E CA -1.927 54.237 56.400 -0.394 0.000 0.813 18 E CB 1.357 30.805 29.700 -0.421 0.000 1.269 18 E HN 0.153 nan 8.360 nan 0.000 0.432 19 P HA 0.120 nan 4.420 nan 0.000 0.271 19 P C 0.354 177.683 177.300 0.049 0.000 1.216 19 P CA -0.163 62.922 63.100 -0.026 0.000 0.771 19 P CB 1.236 32.923 31.700 -0.021 0.000 0.864 20 L N 1.950 123.244 121.223 0.118 0.000 2.818 20 L HA 0.153 4.493 4.340 -0.000 0.000 0.243 20 L C 2.247 179.309 176.870 0.319 0.000 1.185 20 L CA 0.053 55.045 54.840 0.254 0.000 0.988 20 L CB -0.292 42.010 42.059 0.406 0.000 1.292 20 L HN 0.433 nan 8.230 nan 0.000 0.519 21 E N 1.311 121.616 120.200 0.176 0.000 2.049 21 E HA -0.316 4.034 4.350 -0.000 0.000 0.198 21 E C 1.850 178.576 176.600 0.210 0.000 1.007 21 E CA 1.888 58.384 56.400 0.160 0.000 0.809 21 E CB 0.194 29.942 29.700 0.080 0.000 0.749 21 E HN 0.534 nan 8.360 nan 0.000 0.450 22 E N -0.289 120.011 120.200 0.166 0.000 2.110 22 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 22 E C 2.073 178.781 176.600 0.180 0.000 0.988 22 E CA 1.262 57.751 56.400 0.147 0.000 0.804 22 E CB 0.172 29.939 29.700 0.110 0.000 0.745 22 E HN 0.162 nan 8.360 nan 0.000 0.458 23 V N 0.402 120.458 119.914 0.237 0.000 2.295 23 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 23 V C 2.010 178.214 176.094 0.183 0.000 1.049 23 V CA 1.747 64.188 62.300 0.236 0.000 1.024 23 V CB -0.646 31.382 31.823 0.342 0.000 0.648 23 V HN 0.272 nan 8.190 nan 0.000 0.447 24 F N 0.595 120.646 119.950 0.170 0.000 2.102 24 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 24 F C 2.652 178.551 175.800 0.166 0.000 1.105 24 F CA 1.715 59.840 58.000 0.209 0.000 1.239 24 F CB -0.462 38.684 39.000 0.244 0.000 0.991 24 F HN -0.029 nan 8.300 nan 0.000 0.474 25 R N 0.046 120.735 120.500 0.316 0.000 2.096 25 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 25 R C 2.035 178.419 176.300 0.140 0.000 1.127 25 R CA 1.701 57.920 56.100 0.199 0.000 0.968 25 R CB -0.508 29.883 30.300 0.153 0.000 0.861 25 R HN 0.400 nan 8.270 nan 0.000 0.440 26 E N 0.065 120.330 120.200 0.108 0.000 2.107 26 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 26 E C 2.101 178.730 176.600 0.048 0.000 0.982 26 E CA 0.634 57.072 56.400 0.064 0.000 0.809 26 E CB -0.004 29.716 29.700 0.033 0.000 0.756 26 E HN 0.208 nan 8.360 nan 0.000 0.459 27 R N 0.899 121.381 120.500 -0.030 0.000 2.090 27 R HA -0.113 4.227 4.340 -0.000 0.000 0.228 27 R C 2.157 178.513 176.300 0.093 0.000 1.110 27 R CA 1.142 57.166 56.100 -0.126 0.000 0.973 27 R CB 0.121 29.997 30.300 -0.706 0.000 0.869 27 R HN 0.175 nan 8.270 nan 0.000 0.440 28 Q N -0.304 119.607 119.800 0.186 0.000 2.119 28 Q HA -0.170 4.170 4.340 -0.000 0.000 0.201 28 Q C 2.149 178.248 176.000 0.165 0.000 0.972 28 Q CA 1.365 57.288 55.803 0.200 0.000 0.847 28 Q CB -0.051 28.787 28.738 0.165 0.000 0.903 28 Q HN 0.261 nan 8.270 nan 0.000 0.433 29 R N -0.179 120.410 120.500 0.149 0.000 2.070 29 R HA -0.221 4.118 4.340 -0.000 0.000 0.233 29 R C 2.229 178.616 176.300 0.145 0.000 1.137 29 R CA 1.855 58.029 56.100 0.124 0.000 0.945 29 R CB -0.281 30.081 30.300 0.104 0.000 0.845 29 R HN 0.314 nan 8.270 nan 0.000 0.430 30 H N -0.469 118.653 119.070 0.086 0.000 2.319 30 H HA -0.200 4.355 4.556 -0.000 0.000 0.297 30 H C 1.602 176.992 175.328 0.103 0.000 1.097 30 H CA 2.391 58.480 56.048 0.067 0.000 1.285 30 H CB -0.494 29.289 29.762 0.034 0.000 1.368 30 H HN 0.275 nan 8.280 nan 0.000 0.495 31 Y N 0.805 121.007 120.300 -0.163 0.000 2.114 31 Y HA -0.208 4.342 4.550 -0.000 0.000 0.282 31 Y C 2.790 178.590 175.900 -0.166 0.000 1.165 31 Y CA 1.965 59.949 58.100 -0.194 0.000 1.148 31 Y CB -0.353 38.093 38.460 -0.022 0.000 0.972 31 Y HN 0.215 nan 8.280 nan 0.000 0.504 32 R N -0.028 120.515 120.500 0.072 0.000 2.096 32 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 32 R C 2.007 178.283 176.300 -0.041 0.000 1.127 32 R CA 1.610 57.722 56.100 0.019 0.000 0.968 32 R CB -0.365 29.958 30.300 0.038 0.000 0.861 32 R HN 0.476 nan 8.270 nan 0.000 0.440 33 E N 0.283 120.441 120.200 -0.069 0.000 2.204 33 E HA -0.200 4.149 4.350 -0.000 0.000 0.195 33 E C 1.379 177.897 176.600 -0.136 0.000 0.990 33 E CA 0.852 57.203 56.400 -0.082 0.000 0.821 33 E CB 0.091 29.757 29.700 -0.058 0.000 0.750 33 E HN 0.211 nan 8.360 nan 0.000 0.477 34 Q N -0.876 118.785 119.800 -0.232 0.000 2.247 34 Q HA 0.171 4.511 4.340 -0.000 0.000 0.204 34 Q C 0.525 176.419 176.000 -0.175 0.000 0.872 34 Q CA 0.449 56.107 55.803 -0.242 0.000 0.951 34 Q CB 1.269 29.763 28.738 -0.407 0.000 1.099 34 Q HN 0.324 nan 8.270 nan 0.000 0.501 35 G N 1.080 109.808 108.800 -0.121 0.000 2.249 35 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.273 35 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.273 35 G C -0.350 174.504 174.900 -0.075 0.000 1.036 35 G CA 0.368 45.425 45.100 -0.073 0.000 0.824 35 G HN 0.223 nan 8.290 nan 0.000 0.504 36 K N -0.023 120.314 120.400 -0.104 0.000 2.138 36 K HA 0.457 4.777 4.320 -0.000 0.000 0.263 36 K C 0.188 176.857 176.600 0.115 0.000 0.965 36 K CA -0.695 55.538 56.287 -0.091 0.000 0.868 36 K CB 1.848 34.100 32.500 -0.413 0.000 1.083 36 K HN 0.339 nan 8.250 nan 0.000 0.443 37 E N 3.168 123.444 120.200 0.127 0.000 2.313 37 E HA 0.100 4.450 4.350 -0.000 0.000 0.276 37 E C -0.471 176.239 176.600 0.183 0.000 1.031 37 E CA -0.517 55.968 56.400 0.141 0.000 0.857 37 E CB 0.641 30.403 29.700 0.103 0.000 1.040 37 E HN 0.404 nan 8.360 nan 0.000 0.408 38 I N 4.547 125.115 120.570 -0.004 0.000 2.742 38 I HA -0.127 4.043 4.170 -0.000 0.000 0.287 38 I C 0.390 176.213 176.117 -0.489 0.000 1.186 38 I CA 0.572 61.602 61.300 -0.450 0.000 1.417 38 I CB 0.156 37.778 38.000 -0.629 0.000 1.377 38 I HN 0.582 nan 8.210 nan 0.000 0.556 39 D N 6.147 126.151 120.400 -0.660 0.000 2.571 39 D HA 0.118 4.758 4.640 -0.000 0.000 0.239 39 D C -0.509 175.040 176.300 -1.253 0.000 1.267 39 D CA -0.299 53.236 54.000 -0.775 0.000 0.823 39 D CB -0.098 40.624 40.800 -0.130 0.000 1.056 39 D HN 0.238 nan 8.370 nan 0.000 0.494 40 F N -1.513 117.503 119.950 -1.557 0.000 2.556 40 F HA 0.805 5.332 4.527 -0.000 0.000 0.314 40 F C -1.252 174.049 175.800 -0.831 0.000 1.106 40 F CA -1.603 55.816 58.000 -0.968 0.000 0.911 40 F CB 1.368 39.917 39.000 -0.752 0.000 1.190 40 F HN -0.200 nan 8.300 nan 0.000 0.448 41 W N 3.862 125.390 121.300 0.380 0.000 3.127 41 W HA 0.508 5.168 4.660 -0.000 0.000 0.330 41 W C -1.731 175.066 176.519 0.463 0.000 1.187 41 W CA -1.105 56.458 57.345 0.363 0.000 1.198 41 W CB 2.304 31.864 29.460 0.166 0.000 1.408 41 W HN 0.610 nan 8.180 nan 0.000 0.529 42 L N 2.836 124.373 121.223 0.522 0.000 2.290 42 L HA 0.587 4.927 4.340 -0.000 0.000 0.284 42 L C -0.622 176.374 176.870 0.209 0.000 1.078 42 L CA -0.207 54.776 54.840 0.238 0.000 0.815 42 L CB 1.058 43.009 42.059 -0.180 0.000 1.162 42 L HN 0.150 nan 8.230 nan 0.000 0.435 43 V N 7.471 127.505 119.914 0.200 0.000 2.385 43 V HA 0.388 4.508 4.120 -0.000 0.000 0.277 43 V C -2.227 173.913 176.094 0.077 0.000 1.012 43 V CA -1.149 61.231 62.300 0.133 0.000 0.832 43 V CB 1.172 33.097 31.823 0.170 0.000 1.028 43 V HN 0.727 nan 8.190 nan 0.000 0.436 44 P HA 0.198 nan 4.420 nan 0.000 0.275 44 P C 0.016 177.301 177.300 -0.026 0.000 1.227 44 P CA 0.226 63.331 63.100 0.008 0.000 0.781 44 P CB 0.673 32.372 31.700 -0.001 0.000 0.906 45 E N 0.252 120.423 120.200 -0.047 0.000 2.222 45 E HA -0.162 4.187 4.350 -0.000 0.000 0.189 45 E C -1.795 174.722 176.600 -0.138 0.000 1.415 45 E CA -0.151 56.194 56.400 -0.092 0.000 0.689 45 E CB -1.249 28.409 29.700 -0.070 0.000 1.107 45 E HN 0.493 nan 8.360 nan 0.000 0.350 46 P HA -0.077 nan 4.420 nan 0.000 0.267 46 P C 0.542 177.598 177.300 -0.407 0.000 1.209 46 P CA 0.550 63.484 63.100 -0.276 0.000 0.763 46 P CB 1.498 32.972 31.700 -0.377 0.000 0.816 47 A N 4.934 127.602 122.820 -0.253 0.000 1.933 47 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 47 A C 1.792 179.193 177.584 -0.306 0.000 1.175 47 A CA 1.437 53.337 52.037 -0.229 0.000 0.628 47 A CB -1.615 17.305 19.000 -0.132 0.000 0.814 47 A HN 0.641 nan 8.150 nan 0.000 0.444 48 F N -0.418 119.292 119.950 -0.399 0.000 2.250 48 F HA -0.114 4.413 4.527 -0.000 0.000 0.301 48 F C 1.493 176.935 175.800 -0.596 0.000 1.077 48 F CA 1.208 58.840 58.000 -0.615 0.000 1.348 48 F CB -0.790 37.541 39.000 -1.115 0.000 1.040 48 F HN 0.138 nan 8.300 nan 0.000 0.509 49 L N 1.044 121.453 121.223 -1.357 0.000 2.265 49 L HA -0.082 4.258 4.340 -0.000 0.000 0.215 49 L C 1.888 178.586 176.870 -0.287 0.000 1.117 49 L CA 1.575 55.891 54.840 -0.874 0.000 0.782 49 L CB -0.915 40.628 42.059 -0.861 0.000 0.914 49 L HN 0.141 nan 8.230 nan 0.000 0.441 50 E N -0.433 119.626 120.200 -0.236 0.000 2.481 50 E HA 0.005 4.355 4.350 -0.000 0.000 0.195 50 E C 0.478 177.075 176.600 -0.005 0.000 1.047 50 E CA 0.117 56.458 56.400 -0.098 0.000 0.867 50 E CB -0.096 29.541 29.700 -0.106 0.000 0.858 50 E HN 0.637 nan 8.360 nan 0.000 0.513 51 Q N 0.660 120.504 119.800 0.073 0.000 2.354 51 Q HA 0.065 4.405 4.340 -0.000 0.000 0.244 51 Q C -1.636 174.456 176.000 0.154 0.000 0.969 51 Q CA -1.606 54.288 55.803 0.152 0.000 0.885 51 Q CB 0.659 29.567 28.738 0.283 0.000 1.241 51 Q HN -0.138 nan 8.270 nan 0.000 0.461 52 P HA -0.281 nan 4.420 nan 0.000 0.215 52 P C 0.976 178.261 177.300 -0.024 0.000 1.163 52 P CA 1.438 64.550 63.100 0.020 0.000 0.894 52 P CB 0.112 31.812 31.700 -0.001 0.000 0.791 53 Q N -1.422 118.306 119.800 -0.120 0.000 2.508 53 Q HA -0.095 4.245 4.340 -0.000 0.000 0.214 53 Q C 0.652 176.340 176.000 -0.520 0.000 0.979 53 Q CA 1.346 56.941 55.803 -0.345 0.000 0.911 53 Q CB -0.912 27.518 28.738 -0.512 0.000 0.969 53 Q HN 0.347 nan 8.270 nan 0.000 0.504 54 F N -0.217 119.773 119.950 0.066 0.000 2.698 54 F HA 0.486 5.013 4.527 -0.000 0.000 0.304 54 F C 1.848 177.676 175.800 0.046 0.000 1.108 54 F CA -0.194 57.863 58.000 0.095 0.000 1.263 54 F CB 0.199 39.271 39.000 0.120 0.000 1.013 54 F HN 0.051 nan 8.300 nan 0.000 0.532 55 A N 0.024 122.918 122.820 0.123 0.000 1.908 55 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 55 A C 2.378 180.007 177.584 0.075 0.000 1.181 55 A CA 1.827 53.910 52.037 0.077 0.000 0.627 55 A CB -0.357 18.665 19.000 0.037 0.000 0.818 55 A HN 0.254 nan 8.150 nan 0.000 0.445 56 E N -0.117 120.130 120.200 0.078 0.000 2.077 56 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 56 E C 2.261 178.922 176.600 0.102 0.000 0.989 56 E CA 1.357 57.802 56.400 0.075 0.000 0.800 56 E CB -0.258 29.483 29.700 0.069 0.000 0.746 56 E HN 0.699 nan 8.360 nan 0.000 0.452 57 Q N 0.201 120.099 119.800 0.163 0.000 2.079 57 Q HA -0.165 4.175 4.340 -0.000 0.000 0.200 57 Q C 2.193 178.261 176.000 0.113 0.000 0.974 57 Q CA 1.203 57.118 55.803 0.187 0.000 0.840 57 Q CB -0.314 28.624 28.738 0.333 0.000 0.898 57 Q HN 0.045 nan 8.270 nan 0.000 0.430 58 K N 1.388 121.842 120.400 0.090 0.000 2.020 58 K HA -0.160 4.160 4.320 -0.000 0.000 0.212 58 K C 1.934 178.546 176.600 0.019 0.000 1.050 58 K CA 1.721 58.022 56.287 0.024 0.000 0.929 58 K CB -0.475 32.035 32.500 0.016 0.000 0.714 58 K HN 0.160 nan 8.250 nan 0.000 0.443 59 A N 0.477 123.316 122.820 0.031 0.000 1.969 59 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 59 A C 2.054 179.651 177.584 0.023 0.000 1.169 59 A CA 1.483 53.533 52.037 0.022 0.000 0.635 59 A CB -0.383 18.631 19.000 0.023 0.000 0.810 59 A HN 0.365 nan 8.150 nan 0.000 0.445 60 R N -1.803 118.718 120.500 0.036 0.000 2.236 60 R HA 0.029 4.369 4.340 -0.000 0.000 0.208 60 R C 0.404 176.719 176.300 0.025 0.000 1.036 60 R CA 0.457 56.577 56.100 0.033 0.000 1.001 60 R CB -0.333 29.996 30.300 0.049 0.000 0.896 60 R HN 0.473 nan 8.270 nan 0.000 0.464 61 C N 2.995 122.310 119.300 0.025 0.000 2.273 61 C HA 0.439 4.899 4.460 -0.000 0.000 0.328 61 C C -2.171 172.820 174.990 0.001 0.000 1.275 61 C CA -2.726 56.300 59.018 0.014 0.000 1.704 61 C CB 0.660 28.415 27.740 0.025 0.000 2.326 61 C HN 0.209 nan 8.230 nan 0.000 0.517 62 P HA 0.158 nan 4.420 nan 0.000 0.271 62 P C -1.055 176.244 177.300 -0.002 0.000 1.216 62 P CA 0.363 63.462 63.100 -0.002 0.000 0.776 62 P CB 0.654 32.354 31.700 0.000 0.000 0.881 63 Q N 2.361 122.157 119.800 -0.007 0.000 2.226 63 Q HA 0.443 4.783 4.340 -0.000 0.000 0.256 63 Q C -1.737 174.261 176.000 -0.005 0.000 0.962 63 Q CA -1.759 54.036 55.803 -0.012 0.000 0.887 63 Q CB 0.146 28.871 28.738 -0.022 0.000 1.282 63 Q HN 0.472 nan 8.270 nan 0.000 0.449 64 P HA 0.377 nan 4.420 nan 0.000 0.275 64 P C -1.244 176.054 177.300 -0.004 0.000 1.228 64 P CA -0.236 62.857 63.100 -0.013 0.000 0.786 64 P CB 0.928 32.621 31.700 -0.011 0.000 0.927 65 A N 1.545 124.352 122.820 -0.021 0.000 2.282 65 A HA 0.855 5.175 4.320 -0.000 0.000 0.324 65 A C -0.708 176.875 177.584 -0.002 0.000 1.119 65 A CA -0.366 51.666 52.037 -0.008 0.000 0.880 65 A CB 1.335 20.313 19.000 -0.037 0.000 1.294 65 A HN 0.759 nan 8.150 nan 0.000 0.493 66 A N -0.959 121.884 122.820 0.037 0.000 2.574 66 A HA 0.823 5.143 4.320 -0.000 0.000 0.297 66 A C -0.505 177.153 177.584 0.125 0.000 1.062 66 A CA 0.128 52.204 52.037 0.064 0.000 0.686 66 A CB 1.124 20.172 19.000 0.081 0.000 1.285 66 A HN 2.419 nan 8.150 nan 0.000 0.403 67 A N 0.739 123.658 122.820 0.164 0.000 2.423 67 A HA 0.846 5.166 4.320 -0.000 0.000 0.304 67 A C -1.296 176.492 177.584 0.341 0.000 1.104 67 A CA -0.438 51.763 52.037 0.274 0.000 0.757 67 A CB 0.854 20.043 19.000 0.315 0.000 1.313 67 A HN 0.820 nan 8.150 nan 0.000 0.423 68 I N 1.638 122.457 120.570 0.415 0.000 2.382 68 I HA 0.410 4.580 4.170 -0.000 0.000 0.286 68 I C -0.484 175.942 176.117 0.516 0.000 1.002 68 I CA 0.172 61.775 61.300 0.505 0.000 1.135 68 I CB 1.246 39.546 38.000 0.501 0.000 1.288 68 I HN 0.466 nan 8.210 nan 0.000 0.448 69 I N 4.506 125.417 120.570 0.568 0.000 2.493 69 I HA 0.670 4.840 4.170 -0.000 0.000 0.298 69 I C 0.051 176.542 176.117 0.623 0.000 0.998 69 I CA -0.466 61.174 61.300 0.567 0.000 1.137 69 I CB 2.019 40.329 38.000 0.517 0.000 1.310 69 I HN 0.534 nan 8.210 nan 0.000 0.445 70 S N 1.565 117.582 115.700 0.528 0.000 2.565 70 S HA 0.356 4.826 4.470 -0.000 0.000 0.269 70 S C 0.254 175.073 174.600 0.365 0.000 1.153 70 S CA -0.324 58.110 58.200 0.390 0.000 0.835 70 S CB 1.696 65.146 63.200 0.416 0.000 1.122 70 S HN 0.753 nan 8.310 nan 0.000 0.462 71 T N -0.213 114.479 114.554 0.230 0.000 3.086 71 T HA 0.257 4.607 4.350 -0.000 0.000 0.250 71 T C 0.382 175.235 174.700 0.256 0.000 1.074 71 T CA -0.003 62.180 62.100 0.138 0.000 0.988 71 T CB -0.761 68.107 68.868 -0.001 0.000 0.988 71 T HN 0.537 nan 8.240 nan 0.000 0.530 72 N N 1.398 120.247 118.700 0.249 0.000 2.527 72 N HA 0.158 4.898 4.740 -0.000 0.000 0.236 72 N C 1.162 176.750 175.510 0.130 0.000 0.999 72 N CA -0.388 52.765 53.050 0.172 0.000 0.935 72 N CB 0.810 39.385 38.487 0.146 0.000 1.132 72 N HN 0.242 nan 8.380 nan 0.000 0.511 73 Q N 1.882 121.592 119.800 -0.151 0.000 2.096 73 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 73 Q C 1.204 177.077 176.000 -0.212 0.000 0.982 73 Q CA 1.474 56.947 55.803 -0.550 0.000 0.850 73 Q CB 0.240 28.350 28.738 -1.046 0.000 0.901 73 Q HN 0.708 nan 8.270 nan 0.000 0.422 74 Q N -0.421 119.322 119.800 -0.095 0.000 2.124 74 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 74 Q C 1.847 177.903 176.000 0.093 0.000 0.977 74 Q CA 1.043 56.837 55.803 -0.014 0.000 0.850 74 Q CB -0.376 28.356 28.738 -0.010 0.000 0.901 74 Q HN 0.407 nan 8.270 nan 0.000 0.429 75 F N 1.384 121.319 119.950 -0.026 0.000 2.134 75 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 75 F C 1.898 177.770 175.800 0.119 0.000 1.097 75 F CA 0.855 58.862 58.000 0.012 0.000 1.264 75 F CB -0.186 38.765 39.000 -0.081 0.000 1.001 75 F HN -0.060 nan 8.300 nan 0.000 0.479 76 I N 0.497 121.031 120.570 -0.061 0.000 2.252 76 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 76 I C 2.310 178.351 176.117 -0.126 0.000 1.102 76 I CA 1.337 62.555 61.300 -0.136 0.000 1.385 76 I CB -1.568 36.451 38.000 0.032 0.000 1.064 76 I HN 0.333 nan 8.210 nan 0.000 0.414 77 Q N -0.923 118.830 119.800 -0.079 0.000 2.124 77 Q HA -0.256 4.084 4.340 -0.000 0.000 0.202 77 Q C 2.172 178.142 176.000 -0.051 0.000 0.977 77 Q CA 1.779 57.540 55.803 -0.071 0.000 0.850 77 Q CB -0.300 28.403 28.738 -0.059 0.000 0.901 77 Q HN 0.603 nan 8.270 nan 0.000 0.429 78 W N 1.189 122.378 121.300 -0.184 0.000 2.358 78 W HA -0.162 4.498 4.660 -0.000 0.000 0.303 78 W C 1.462 177.856 176.519 -0.208 0.000 1.208 78 W CA 1.202 58.444 57.345 -0.172 0.000 1.274 78 W CB -0.238 29.131 29.460 -0.152 0.000 1.138 78 W HN 0.023 nan 8.180 nan 0.000 0.515 79 L N 0.775 121.792 121.223 -0.342 0.000 2.083 79 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 79 L C 2.490 179.150 176.870 -0.350 0.000 1.083 79 L CA 1.715 56.264 54.840 -0.486 0.000 0.752 79 L CB -0.932 40.900 42.059 -0.379 0.000 0.899 79 L HN -0.053 nan 8.230 nan 0.000 0.433 80 K N 0.717 120.972 120.400 -0.241 0.000 2.002 80 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 80 K C 1.973 178.446 176.600 -0.213 0.000 1.048 80 K CA 1.435 57.619 56.287 -0.171 0.000 0.930 80 K CB -0.500 31.925 32.500 -0.126 0.000 0.714 80 K HN 0.003 nan 8.250 nan 0.000 0.438 81 L N 0.981 122.054 121.223 -0.250 0.000 2.042 81 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 81 L C 2.218 178.898 176.870 -0.316 0.000 1.076 81 L CA 1.714 56.404 54.840 -0.250 0.000 0.749 81 L CB -0.314 41.607 42.059 -0.230 0.000 0.893 81 L HN 0.178 nan 8.230 nan 0.000 0.432 82 R N -0.972 119.236 120.500 -0.487 0.000 2.073 82 R HA 0.003 4.343 4.340 -0.000 0.000 0.229 82 R C 2.133 178.285 176.300 -0.247 0.000 1.120 82 R CA 1.420 57.241 56.100 -0.465 0.000 0.967 82 R CB -0.458 29.357 30.300 -0.808 0.000 0.862 82 R HN 0.410 nan 8.270 nan 0.000 0.436 83 L N -0.588 120.529 121.223 -0.177 0.000 2.200 83 L HA 0.022 4.362 4.340 -0.000 0.000 0.200 83 L C 1.557 178.405 176.870 -0.036 0.000 1.072 83 L CA 0.685 55.538 54.840 0.022 0.000 0.787 83 L CB -0.187 41.971 42.059 0.165 0.000 0.957 83 L HN 0.090 nan 8.230 nan 0.000 0.459 84 E N -0.150 119.964 120.200 -0.144 0.000 5.003 84 E HA -0.353 3.997 4.350 -0.000 0.000 0.166 84 E C 0.670 177.109 176.600 -0.267 0.000 1.244 84 E CA 1.922 58.170 56.400 -0.254 0.000 2.281 84 E CB -1.618 27.839 29.700 -0.405 0.000 1.825 84 E HN 0.537 nan 8.360 nan 0.000 0.420 85 Y N 0.939 121.189 120.300 -0.083 0.000 3.103 85 Y HA 0.327 4.877 4.550 -0.000 0.000 0.389 85 Y C 0.216 175.823 175.900 -0.487 0.000 1.082 85 Y CA 0.132 58.063 58.100 -0.282 0.000 1.987 85 Y CB 0.042 38.283 38.460 -0.365 0.000 2.096 85 Y HN 0.159 nan 8.280 nan 0.000 0.423 86 V N -2.578 117.248 119.914 -0.148 0.000 3.178 86 V HA 0.553 4.673 4.120 -0.000 0.000 0.302 86 V C -0.685 175.393 176.094 -0.026 0.000 1.262 86 V CA -1.634 60.601 62.300 -0.107 0.000 1.030 86 V CB 1.695 33.504 31.823 -0.022 0.000 1.074 86 V HN 0.121 nan 8.190 nan 0.000 0.438 90 Q N -1.515 118.291 119.800 0.011 0.000 2.522 90 Q HA 0.797 5.137 4.340 -0.000 0.000 0.285 90 Q C -1.438 174.739 176.000 0.295 0.000 0.982 90 Q CA -1.147 54.679 55.803 0.038 0.000 0.805 90 Q CB 2.654 31.359 28.738 -0.054 0.000 1.457 90 Q HN 1.558 nan 8.270 nan 0.000 0.394 91 F N -2.265 117.764 119.950 0.132 0.000 2.741 91 F HA 0.779 5.306 4.527 -0.000 0.000 0.311 91 F C -1.140 174.733 175.800 0.122 0.000 1.149 91 F CA -0.536 57.565 58.000 0.169 0.000 0.930 91 F CB 1.233 40.401 39.000 0.282 0.000 1.312 91 F HN 0.756 nan 8.300 nan 0.000 0.450 92 T N -2.086 112.730 114.554 0.435 0.000 2.952 92 T HA 0.436 4.786 4.350 -0.000 0.000 0.286 92 T C 0.726 175.681 174.700 0.424 0.000 1.024 92 T CA -0.061 62.232 62.100 0.321 0.000 1.029 92 T CB 1.305 70.275 68.868 0.170 0.000 1.094 92 T HN 1.023 nan 8.240 nan 0.000 0.515 93 S N 0.191 116.107 115.700 0.359 0.000 2.474 93 S HA -0.099 4.371 4.470 -0.000 0.000 0.235 93 S C 1.414 176.115 174.600 0.169 0.000 0.997 93 S CA 0.375 58.745 58.200 0.284 0.000 0.949 93 S CB -0.499 62.863 63.200 0.270 0.000 0.766 93 S HN 0.755 nan 8.310 nan 0.000 0.517 94 E N 1.946 122.238 120.200 0.153 0.000 2.152 94 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 94 E C 1.724 178.382 176.600 0.096 0.000 0.983 94 E CA 0.992 57.454 56.400 0.103 0.000 0.818 94 E CB -0.271 29.482 29.700 0.088 0.000 0.758 94 E HN 0.786 nan 8.360 nan 0.000 0.467 95 E N 0.364 120.644 120.200 0.133 0.000 2.216 95 E HA 0.060 4.410 4.350 -0.000 0.000 0.192 95 E C 0.099 176.743 176.600 0.074 0.000 0.973 95 E CA 0.248 56.716 56.400 0.113 0.000 0.851 95 E CB 0.802 30.601 29.700 0.164 0.000 0.804 95 E HN -0.083 nan 8.360 nan 0.000 0.477 96 V N 2.601 122.541 119.914 0.044 0.000 2.376 96 V HA 0.112 4.231 4.120 -0.000 0.000 0.287 96 V C -1.921 174.153 176.094 -0.034 0.000 1.015 96 V CA -1.401 60.852 62.300 -0.079 0.000 0.834 96 V CB 1.551 33.133 31.823 -0.402 0.000 1.001 96 V HN -0.062 nan 8.190 nan 0.000 0.428 97 P HA -0.109 nan 4.420 nan 0.000 0.214 97 P C 0.090 177.367 177.300 -0.040 0.000 1.163 97 P CA 1.355 64.443 63.100 -0.020 0.000 0.889 97 P CB 0.139 31.825 31.700 -0.023 0.000 0.790 98 N N -1.668 116.988 118.700 -0.073 0.000 2.696 98 N HA 0.185 4.925 4.740 -0.000 0.000 0.246 98 N C -2.163 173.262 175.510 -0.143 0.000 1.057 98 N CA -1.393 51.599 53.050 -0.096 0.000 0.867 98 N CB 0.884 39.321 38.487 -0.084 0.000 1.141 98 N HN -0.011 nan 8.380 nan 0.000 0.517 99 P HA -0.191 nan 4.420 nan 0.000 0.216 99 P C 0.421 177.610 177.300 -0.186 0.000 1.157 99 P CA 1.234 64.171 63.100 -0.272 0.000 0.880 99 P CB 0.320 31.561 31.700 -0.766 0.000 0.791 100 L N -2.376 118.709 121.223 -0.231 0.000 2.653 100 L HA 0.285 4.625 4.340 -0.000 0.000 0.231 100 L C 0.843 177.652 176.870 -0.101 0.000 1.153 100 L CA -0.746 53.997 54.840 -0.163 0.000 0.933 100 L CB -0.637 41.221 42.059 -0.335 0.000 1.175 100 L HN -0.131 nan 8.230 nan 0.000 0.473 101 A N 0.536 123.301 122.820 -0.091 0.000 2.520 101 A HA 0.280 4.599 4.320 -0.000 0.000 0.245 101 A C 0.447 177.994 177.584 -0.061 0.000 1.072 101 A CA 0.335 52.325 52.037 -0.078 0.000 0.761 101 A CB 0.344 19.295 19.000 -0.082 0.000 1.004 101 A HN 0.227 nan 8.150 nan 0.000 0.499 102 S N 1.867 117.532 115.700 -0.058 0.000 2.482 102 S HA 0.548 5.017 4.470 -0.000 0.000 0.303 102 S C 0.227 174.790 174.600 -0.061 0.000 1.091 102 S CA -0.733 57.435 58.200 -0.055 0.000 1.057 102 S CB 0.615 63.793 63.200 -0.035 0.000 1.031 102 S HN 0.589 nan 8.310 nan 0.000 0.485 103 L N 3.419 124.599 121.223 -0.071 0.000 2.685 103 L HA 0.389 4.729 4.340 -0.000 0.000 0.233 103 L C 1.184 178.024 176.870 -0.051 0.000 1.173 103 L CA -0.382 54.419 54.840 -0.065 0.000 0.961 103 L CB -0.501 41.510 42.059 -0.079 0.000 1.217 103 L HN 0.771 nan 8.230 nan 0.000 0.478 104 A N -0.130 122.664 122.820 -0.044 0.000 2.567 104 A HA 0.032 4.352 4.320 -0.000 0.000 0.240 104 A C 1.266 178.832 177.584 -0.031 0.000 1.053 104 A CA 0.487 52.504 52.037 -0.034 0.000 0.755 104 A CB 0.457 19.440 19.000 -0.027 0.000 0.978 104 A HN 0.196 nan 8.150 nan 0.000 0.507 105 S N 0.850 116.533 115.700 -0.027 0.000 2.556 105 S HA 0.340 4.810 4.470 -0.000 0.000 0.216 105 S C 0.183 174.771 174.600 -0.020 0.000 0.970 105 S CA 0.534 58.720 58.200 -0.024 0.000 0.912 105 S CB -0.501 62.685 63.200 -0.023 0.000 0.790 105 S HN 1.230 nan 8.310 nan 0.000 0.504 106 V N 1.074 120.977 119.914 -0.018 0.000 3.098 106 V HA 0.422 4.542 4.120 -0.000 0.000 0.294 106 V C -1.379 174.707 176.094 -0.014 0.000 1.351 106 V CA -1.076 61.215 62.300 -0.015 0.000 0.999 106 V CB 1.926 33.741 31.823 -0.013 0.000 1.104 106 V HN 0.237 nan 8.190 nan 0.000 0.438 107 L N 3.992 125.208 121.223 -0.012 0.000 2.452 107 L HA 0.368 4.707 4.340 -0.000 0.000 0.267 107 L C 1.048 177.912 176.870 -0.010 0.000 1.188 107 L CA 0.044 54.877 54.840 -0.011 0.000 0.821 107 L CB 0.587 42.640 42.059 -0.009 0.000 1.102 107 L HN 0.907 nan 8.230 nan 0.000 0.470 108 E N 0.000 120.194 120.200 -0.010 0.000 2.725 108 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 108 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 108 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 108 E HN 0.000 nan 8.360 nan 0.000 0.440