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 1eqz_1_C DATA FIRST_RESID 29 DATA SEQUENCE APATGGVKKP HRYRPGTVAL REIRRYQKST ELLIRKLPFQ RLVREIAQDF DATA SEQUENCE KTDLRFQSSA VMALQEASEA YLVGLFEDTN LCAIHAKRVT IMPKDIQLAR DATA SEQUENCE RIRGERA 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 29 A HA 0.000 nan 4.320 nan 0.000 0.244 29 A C 0.000 177.564 177.584 -0.033 0.000 1.274 29 A CA 0.000 52.013 52.037 -0.041 0.000 0.836 29 A CB 0.000 18.958 19.000 -0.071 0.000 0.831 30 P HA 0.245 nan 4.420 nan 0.000 0.228 30 P C 1.118 178.411 177.300 -0.012 0.000 1.151 30 P CA 1.871 64.963 63.100 -0.014 0.000 0.770 30 P CB -0.000 31.695 31.700 -0.008 0.000 0.786 31 A N -1.254 121.558 122.820 -0.014 0.000 5.581 31 A HA -0.264 4.056 4.320 -0.000 0.000 0.286 31 A C 1.018 178.598 177.584 -0.007 0.000 2.048 31 A CA 1.556 53.586 52.037 -0.011 0.000 0.715 31 A CB -2.021 16.973 19.000 -0.011 0.000 1.192 31 A HN 0.270 nan 8.150 nan 0.000 0.364 32 T N -1.248 113.303 114.554 -0.005 0.000 3.855 32 T HA 0.508 4.858 4.350 -0.000 0.000 0.313 32 T C 0.994 175.693 174.700 -0.001 0.000 0.938 32 T CA 1.230 63.329 62.100 -0.003 0.000 1.011 32 T CB -1.109 67.757 68.868 -0.003 0.000 1.188 32 T HN 1.987 nan 8.240 nan 0.000 0.477 33 G N 1.195 109.995 108.800 -0.001 0.000 2.620 33 G HA2 0.280 4.240 3.960 -0.000 0.000 0.180 33 G HA3 0.280 4.240 3.960 -0.000 0.000 0.180 33 G C 0.999 175.901 174.900 0.002 0.000 1.545 33 G CA 0.414 45.515 45.100 0.002 0.000 0.866 33 G HN 0.610 nan 8.290 nan 0.000 0.432 34 G N -0.739 108.063 108.800 0.003 0.000 2.916 34 G HA2 0.429 4.389 3.960 -0.000 0.000 0.280 34 G HA3 0.429 4.389 3.960 -0.000 0.000 0.280 34 G C 0.142 175.043 174.900 0.001 0.000 0.758 34 G CA 0.206 45.307 45.100 0.002 0.000 1.993 34 G HN 1.170 nan 8.290 nan 0.000 0.564 35 V N 1.185 121.099 119.914 0.000 0.000 5.842 35 V HA -0.275 3.845 4.120 -0.000 0.000 0.251 35 V C 1.102 177.196 176.094 -0.001 0.000 0.667 35 V CA 1.497 63.797 62.300 -0.000 0.000 0.844 35 V CB -2.078 29.745 31.823 -0.001 0.000 0.924 35 V HN 1.300 nan 8.190 nan 0.000 0.443 36 K N 1.551 121.950 120.400 -0.001 0.000 1.844 36 K HA -0.284 4.036 4.320 -0.000 0.000 0.160 36 K C 0.228 176.827 176.600 -0.001 0.000 1.448 36 K CA 1.831 58.117 56.287 -0.002 0.000 0.446 36 K CB -0.456 32.042 32.500 -0.003 0.000 0.635 36 K HN 1.205 nan 8.250 nan 0.000 0.848 37 K N -1.547 118.852 120.400 -0.001 0.000 7.076 37 K HA -0.106 4.214 4.320 -0.000 0.000 0.747 37 K C -2.422 174.180 176.600 0.003 0.000 2.505 37 K CA 0.822 57.110 56.287 0.001 0.000 1.814 37 K CB -1.295 31.206 32.500 0.001 0.000 2.142 37 K HN 0.484 nan 8.250 nan 0.000 0.274 38 P HA 0.056 nan 4.420 nan 0.000 0.342 38 P C -0.415 176.910 177.300 0.042 0.000 1.369 38 P CA 0.110 63.215 63.100 0.007 0.000 0.800 38 P CB 0.285 31.985 31.700 0.000 0.000 1.884 39 H N -0.434 118.576 119.070 -0.099 0.000 3.481 39 H HA -0.124 4.432 4.556 -0.000 0.000 0.291 39 H C -0.814 174.402 175.328 -0.186 0.000 0.790 39 H CA 0.670 56.618 56.048 -0.166 0.000 0.877 39 H CB -0.696 28.946 29.762 -0.201 0.000 1.460 39 H HN 0.402 nan 8.280 nan 0.000 0.317 40 R N 4.151 124.414 120.500 -0.396 0.000 2.514 40 R HA 0.188 4.528 4.340 -0.000 0.000 0.296 40 R C -0.710 175.389 176.300 -0.336 0.000 1.012 40 R CA -0.799 55.181 56.100 -0.200 0.000 0.897 40 R CB 1.337 31.580 30.300 -0.095 0.000 1.184 40 R HN 0.208 nan 8.270 nan 0.000 0.440 41 Y N 2.032 122.315 120.300 -0.027 0.000 2.411 41 Y HA 0.140 4.690 4.550 -0.000 0.000 0.333 41 Y C 1.154 177.037 175.900 -0.029 0.000 1.186 41 Y CA 0.136 58.225 58.100 -0.017 0.000 1.381 41 Y CB 0.579 39.086 38.460 0.078 0.000 1.273 41 Y HN 0.263 nan 8.280 nan 0.000 0.546 42 R N 3.442 124.027 120.500 0.142 0.000 2.738 42 R HA 0.169 4.509 4.340 -0.000 0.000 0.268 42 R C -2.394 173.948 176.300 0.070 0.000 1.062 42 R CA -1.608 54.533 56.100 0.068 0.000 1.158 42 R CB -0.406 29.918 30.300 0.040 0.000 1.046 42 R HN 0.381 nan 8.270 nan 0.000 0.493 43 P HA -0.052 nan 4.420 nan 0.000 0.261 43 P C 0.479 177.794 177.300 0.024 0.000 1.183 43 P CA 1.261 64.379 63.100 0.031 0.000 0.761 43 P CB 0.638 32.349 31.700 0.019 0.000 0.785 44 G N 2.494 111.305 108.800 0.018 0.000 2.349 44 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.213 44 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.213 44 G C 1.381 176.277 174.900 -0.007 0.000 1.044 44 G CA 0.404 45.506 45.100 0.004 0.000 0.633 44 G HN 0.425 nan 8.290 nan 0.000 0.506 45 T N 1.279 115.834 114.554 0.002 0.000 2.759 45 T HA -0.051 4.299 4.350 -0.000 0.000 0.269 45 T C 2.470 177.106 174.700 -0.107 0.000 1.042 45 T CA 2.158 64.234 62.100 -0.040 0.000 1.140 45 T CB -0.196 68.672 68.868 0.001 0.000 0.864 45 T HN 0.429 nan 8.240 nan 0.000 0.455 46 V N 1.354 121.220 119.914 -0.080 0.000 2.591 46 V HA 0.002 4.122 4.120 -0.000 0.000 0.249 46 V C 2.823 178.885 176.094 -0.053 0.000 1.053 46 V CA 1.147 63.387 62.300 -0.099 0.000 1.068 46 V CB -1.185 30.619 31.823 -0.032 0.000 0.689 46 V HN 0.479 nan 8.190 nan 0.000 0.462 47 A N 0.367 123.171 122.820 -0.027 0.000 1.883 47 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 47 A C 2.240 179.811 177.584 -0.020 0.000 1.186 47 A CA 1.934 53.962 52.037 -0.015 0.000 0.624 47 A CB -0.624 18.367 19.000 -0.015 0.000 0.822 47 A HN 0.476 nan 8.150 nan 0.000 0.444 48 L N -1.151 120.051 121.223 -0.034 0.000 2.079 48 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 48 L C 2.905 179.745 176.870 -0.051 0.000 1.081 48 L CA 1.339 56.157 54.840 -0.036 0.000 0.752 48 L CB -0.375 41.661 42.059 -0.039 0.000 0.896 48 L HN 0.364 nan 8.230 nan 0.000 0.433 49 R N -0.238 120.213 120.500 -0.081 0.000 2.096 49 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 49 R C 2.141 178.381 176.300 -0.100 0.000 1.127 49 R CA 1.371 57.406 56.100 -0.107 0.000 0.968 49 R CB -0.181 30.026 30.300 -0.155 0.000 0.861 49 R HN 0.474 nan 8.270 nan 0.000 0.440 50 E N 0.361 120.528 120.200 -0.055 0.000 2.072 50 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 50 E C 2.022 178.666 176.600 0.072 0.000 0.985 50 E CA 0.963 57.362 56.400 -0.001 0.000 0.801 50 E CB -0.044 29.741 29.700 0.141 0.000 0.750 50 E HN 0.305 nan 8.360 nan 0.000 0.452 51 I N 0.682 121.286 120.570 0.055 0.000 2.179 51 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 51 I C 2.502 178.635 176.117 0.026 0.000 1.088 51 I CA 1.197 62.534 61.300 0.061 0.000 1.357 51 I CB -0.203 37.808 38.000 0.018 0.000 1.051 51 I HN 0.045 nan 8.210 nan 0.000 0.409 52 R N 0.200 120.685 120.500 -0.025 0.000 2.081 52 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 52 R C 2.468 178.721 176.300 -0.077 0.000 1.131 52 R CA 1.342 57.416 56.100 -0.044 0.000 0.960 52 R CB -0.385 29.881 30.300 -0.057 0.000 0.856 52 R HN 0.344 nan 8.270 nan 0.000 0.436 53 R N 0.194 120.597 120.500 -0.162 0.000 2.070 53 R HA -0.187 4.153 4.340 -0.000 0.000 0.233 53 R C 1.641 177.787 176.300 -0.256 0.000 1.137 53 R CA 1.749 57.675 56.100 -0.289 0.000 0.945 53 R CB -0.341 29.640 30.300 -0.531 0.000 0.845 53 R HN 0.213 nan 8.270 nan 0.000 0.430 54 Y N 0.952 121.236 120.300 -0.027 0.000 2.439 54 Y HA -0.021 4.529 4.550 -0.000 0.000 0.292 54 Y C 2.170 178.060 175.900 -0.017 0.000 1.130 54 Y CA 0.940 59.027 58.100 -0.022 0.000 1.254 54 Y CB -0.071 38.373 38.460 -0.027 0.000 1.000 54 Y HN 0.219 nan 8.280 nan 0.000 0.554 55 Q N -0.302 119.564 119.800 0.110 0.000 2.451 55 Q HA -0.070 4.270 4.340 -0.000 0.000 0.206 55 Q C 1.830 177.851 176.000 0.035 0.000 0.947 55 Q CA 0.471 56.312 55.803 0.064 0.000 0.937 55 Q CB 0.154 28.916 28.738 0.041 0.000 1.025 55 Q HN 0.417 nan 8.270 nan 0.000 0.511 56 K N 0.703 121.113 120.400 0.017 0.000 2.323 56 K HA 0.010 4.330 4.320 -0.000 0.000 0.197 56 K C 0.682 177.285 176.600 0.006 0.000 1.043 56 K CA 0.371 56.656 56.287 -0.003 0.000 0.997 56 K CB 0.544 33.025 32.500 -0.032 0.000 0.807 56 K HN 0.100 nan 8.250 nan 0.000 0.497 57 S N -1.347 114.368 115.700 0.026 0.000 2.766 57 S HA 0.220 4.690 4.470 -0.000 0.000 0.307 57 S C 0.706 175.336 174.600 0.050 0.000 1.121 57 S CA -0.257 57.964 58.200 0.034 0.000 0.980 57 S CB 1.529 64.751 63.200 0.037 0.000 1.159 57 S HN 0.161 nan 8.310 nan 0.000 0.546 58 T N -3.032 111.545 114.554 0.039 0.000 2.975 58 T HA 0.236 4.586 4.350 -0.000 0.000 0.261 58 T C 0.080 174.796 174.700 0.026 0.000 0.984 58 T CA 0.034 62.152 62.100 0.030 0.000 0.911 58 T CB -0.516 68.362 68.868 0.017 0.000 1.127 58 T HN 0.721 nan 8.240 nan 0.000 0.514 59 E N 2.360 122.580 120.200 0.034 0.000 2.442 59 E HA 0.337 4.687 4.350 -0.000 0.000 0.260 59 E C -0.191 176.413 176.600 0.006 0.000 1.148 59 E CA -0.492 55.920 56.400 0.020 0.000 0.976 59 E CB -0.057 29.660 29.700 0.029 0.000 0.967 59 E HN 0.436 nan 8.360 nan 0.000 0.454 60 L N 1.176 122.387 121.223 -0.021 0.000 2.461 60 L HA 0.040 4.380 4.340 -0.000 0.000 0.272 60 L C 1.015 177.857 176.870 -0.046 0.000 1.197 60 L CA -0.067 54.739 54.840 -0.056 0.000 0.836 60 L CB 0.117 42.121 42.059 -0.092 0.000 1.105 60 L HN 0.544 nan 8.230 nan 0.000 0.477 61 L N 3.153 124.333 121.223 -0.072 0.000 2.556 61 L HA 0.275 4.615 4.340 -0.000 0.000 0.226 61 L C 0.432 177.263 176.870 -0.064 0.000 1.089 61 L CA 0.083 54.870 54.840 -0.088 0.000 0.864 61 L CB 0.144 42.108 42.059 -0.158 0.000 1.067 61 L HN 0.474 nan 8.230 nan 0.000 0.477 62 I N 0.176 120.711 120.570 -0.058 0.000 2.428 62 I HA 0.195 4.365 4.170 -0.000 0.000 0.296 62 I C 0.415 176.532 176.117 -0.001 0.000 0.985 62 I CA -0.569 60.724 61.300 -0.012 0.000 1.260 62 I CB 1.240 39.252 38.000 0.019 0.000 1.389 62 I HN 0.016 nan 8.210 nan 0.000 0.484 63 R N 3.833 124.353 120.500 0.034 0.000 2.491 63 R HA 0.059 4.399 4.340 -0.000 0.000 0.283 63 R C 0.850 177.190 176.300 0.068 0.000 1.072 63 R CA -0.438 55.684 56.100 0.037 0.000 1.048 63 R CB 0.553 30.875 30.300 0.037 0.000 0.983 63 R HN 0.394 nan 8.270 nan 0.000 0.450 64 K N 1.840 122.269 120.400 0.048 0.000 2.000 64 K HA -0.223 4.097 4.320 -0.000 0.000 0.218 64 K C 1.711 178.374 176.600 0.105 0.000 1.053 64 K CA 1.635 57.965 56.287 0.070 0.000 0.946 64 K CB -0.447 32.076 32.500 0.038 0.000 0.723 64 K HN 0.435 nan 8.250 nan 0.000 0.446 65 L N 0.853 122.114 121.223 0.062 0.000 1.989 65 L HA -0.105 4.235 4.340 -0.000 0.000 0.211 65 L C -1.244 175.647 176.870 0.034 0.000 1.071 65 L CA 1.958 56.822 54.840 0.040 0.000 0.749 65 L CB -1.411 40.662 42.059 0.024 0.000 0.890 65 L HN 0.148 nan 8.230 nan 0.000 0.431 66 P HA -0.227 nan 4.420 nan 0.000 0.216 66 P C 1.727 179.032 177.300 0.008 0.000 1.153 66 P CA 1.628 64.742 63.100 0.023 0.000 0.858 66 P CB -0.289 31.437 31.700 0.044 0.000 0.789 67 F N 0.558 120.484 119.950 -0.040 0.000 2.075 67 F HA -0.215 4.311 4.527 -0.000 0.000 0.297 67 F C 2.593 178.340 175.800 -0.088 0.000 1.113 67 F CA 1.766 59.735 58.000 -0.052 0.000 1.218 67 F CB -0.912 38.063 39.000 -0.042 0.000 0.984 67 F HN -0.141 nan 8.300 nan 0.000 0.472 68 Q N 0.275 120.074 119.800 -0.001 0.000 2.045 68 Q HA -0.277 4.063 4.340 -0.000 0.000 0.206 68 Q C 2.494 178.356 176.000 -0.231 0.000 0.991 68 Q CA 2.285 58.013 55.803 -0.125 0.000 0.851 68 Q CB -0.326 28.391 28.738 -0.035 0.000 0.911 68 Q HN 0.364 nan 8.270 nan 0.000 0.418 69 R N -0.275 120.134 120.500 -0.152 0.000 2.096 69 R HA -0.191 4.149 4.340 -0.000 0.000 0.240 69 R C 2.452 178.635 176.300 -0.196 0.000 1.139 69 R CA 1.546 57.561 56.100 -0.141 0.000 0.952 69 R CB -0.459 29.789 30.300 -0.086 0.000 0.854 69 R HN 0.360 nan 8.270 nan 0.000 0.436 70 L N 0.538 121.607 121.223 -0.257 0.000 2.046 70 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 70 L C 2.091 178.762 176.870 -0.331 0.000 1.077 70 L CA 1.484 56.156 54.840 -0.279 0.000 0.747 70 L CB -0.318 41.548 42.059 -0.320 0.000 0.896 70 L HN -0.077 nan 8.230 nan 0.000 0.432 71 V N 0.163 119.784 119.914 -0.489 0.000 2.255 71 V HA -0.336 3.784 4.120 -0.000 0.000 0.247 71 V C 2.735 178.626 176.094 -0.338 0.000 1.051 71 V CA 2.392 64.410 62.300 -0.469 0.000 1.018 71 V CB -0.687 30.752 31.823 -0.640 0.000 0.641 71 V HN 0.482 nan 8.190 nan 0.000 0.445 72 R N -0.336 119.959 120.500 -0.341 0.000 2.115 72 R HA -0.183 4.157 4.340 -0.000 0.000 0.230 72 R C 2.376 178.642 176.300 -0.056 0.000 1.111 72 R CA 1.571 57.592 56.100 -0.132 0.000 0.976 72 R CB -0.317 29.930 30.300 -0.088 0.000 0.870 72 R HN 0.705 nan 8.270 nan 0.000 0.445 73 E N 1.314 121.447 120.200 -0.112 0.000 2.047 73 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 73 E C 1.915 178.436 176.600 -0.131 0.000 0.987 73 E CA 1.118 57.456 56.400 -0.103 0.000 0.799 73 E CB -0.037 29.596 29.700 -0.111 0.000 0.752 73 E HN 0.279 nan 8.360 nan 0.000 0.449 74 I N 1.158 121.641 120.570 -0.145 0.000 2.286 74 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 74 I C 2.560 178.535 176.117 -0.236 0.000 1.115 74 I CA 1.062 62.248 61.300 -0.189 0.000 1.392 74 I CB -0.231 37.715 38.000 -0.090 0.000 1.065 74 I HN 0.217 nan 8.210 nan 0.000 0.418 75 A N -0.166 122.653 122.820 -0.002 0.000 1.930 75 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 75 A C 2.214 179.812 177.584 0.022 0.000 1.175 75 A CA 1.539 53.679 52.037 0.172 0.000 0.627 75 A CB -0.547 18.709 19.000 0.426 0.000 0.815 75 A HN 0.379 nan 8.150 nan 0.000 0.443 76 Q N 0.460 120.240 119.800 -0.033 0.000 2.197 76 Q HA -0.185 4.155 4.340 -0.000 0.000 0.207 76 Q C 0.991 176.909 176.000 -0.136 0.000 0.984 76 Q CA 1.941 57.713 55.803 -0.052 0.000 0.869 76 Q CB -0.331 28.377 28.738 -0.050 0.000 0.906 76 Q HN 0.634 nan 8.270 nan 0.000 0.426 77 D N -1.350 118.853 120.400 -0.328 0.000 2.347 77 D HA -0.069 4.571 4.640 -0.000 0.000 0.215 77 D C 0.526 176.620 176.300 -0.344 0.000 0.976 77 D CA 0.528 54.291 54.000 -0.395 0.000 0.884 77 D CB 0.134 40.607 40.800 -0.546 0.000 0.915 77 D HN 0.311 nan 8.370 nan 0.000 0.526 78 F N 0.382 120.338 119.950 0.011 0.000 2.678 78 F HA 0.232 4.759 4.527 -0.000 0.000 0.291 78 F C 0.699 176.499 175.800 -0.000 0.000 1.123 78 F CA -0.146 57.858 58.000 0.005 0.000 1.395 78 F CB 0.394 39.399 39.000 0.009 0.000 1.121 78 F HN -0.261 nan 8.300 nan 0.000 0.592 79 K N 0.370 120.856 120.400 0.143 0.000 2.575 79 K HA 0.240 4.560 4.320 -0.000 0.000 0.271 79 K C -0.475 176.152 176.600 0.046 0.000 1.013 79 K CA -0.212 56.122 56.287 0.080 0.000 0.939 79 K CB 0.474 33.017 32.500 0.073 0.000 1.328 79 K HN 0.061 nan 8.250 nan 0.000 0.450 80 T N 0.725 115.293 114.554 0.024 0.000 2.788 80 T HA 0.294 4.644 4.350 -0.000 0.000 0.287 80 T C 0.204 174.912 174.700 0.014 0.000 1.007 80 T CA 0.512 62.621 62.100 0.015 0.000 1.005 80 T CB 0.695 69.567 68.868 0.006 0.000 1.012 80 T HN 0.775 nan 8.240 nan 0.000 0.530 81 D N -0.457 119.953 120.400 0.016 0.000 2.708 81 D HA -0.144 4.496 4.640 -0.000 0.000 0.236 81 D C -0.673 175.631 176.300 0.007 0.000 1.146 81 D CA 0.502 54.510 54.000 0.014 0.000 0.662 81 D CB -1.611 39.193 40.800 0.006 0.000 1.059 81 D HN 0.634 nan 8.370 nan 0.000 0.428 82 L N 0.040 121.272 121.223 0.014 0.000 2.360 82 L HA 0.570 4.910 4.340 -0.000 0.000 0.271 82 L C 1.362 178.226 176.870 -0.010 0.000 1.057 82 L CA -0.759 54.056 54.840 -0.041 0.000 0.803 82 L CB 1.347 43.342 42.059 -0.107 0.000 1.207 82 L HN -0.046 nan 8.230 nan 0.000 0.445 83 R N 0.854 121.308 120.500 -0.077 0.000 2.856 83 R HA 0.637 4.977 4.340 -0.000 0.000 0.258 83 R C -1.547 174.671 176.300 -0.137 0.000 1.066 83 R CA -0.640 55.464 56.100 0.007 0.000 1.045 83 R CB 1.628 31.931 30.300 0.005 0.000 1.178 83 R HN 0.258 nan 8.270 nan 0.000 0.499 84 F N 0.634 120.595 119.950 0.019 0.000 2.539 84 F HA 0.265 4.792 4.527 -0.000 0.000 0.318 84 F C 0.062 175.877 175.800 0.026 0.000 1.135 84 F CA -0.667 57.349 58.000 0.025 0.000 0.915 84 F CB 2.143 41.162 39.000 0.031 0.000 1.176 84 F HN 0.238 nan 8.300 nan 0.000 0.440 85 Q N 1.399 121.286 119.800 0.146 0.000 2.330 85 Q HA 0.059 4.399 4.340 -0.000 0.000 0.279 85 Q C 1.364 177.458 176.000 0.156 0.000 1.024 85 Q CA 0.412 56.283 55.803 0.114 0.000 0.900 85 Q CB 1.126 29.908 28.738 0.073 0.000 1.221 85 Q HN 0.901 nan 8.270 nan 0.000 0.396 86 S N 0.965 116.733 115.700 0.113 0.000 2.374 86 S HA -0.254 4.216 4.470 -0.000 0.000 0.227 86 S C 1.887 176.545 174.600 0.096 0.000 1.037 86 S CA 1.749 60.009 58.200 0.100 0.000 1.024 86 S CB -0.488 62.752 63.200 0.067 0.000 0.861 86 S HN 0.744 nan 8.310 nan 0.000 0.456 87 S N 2.624 118.372 115.700 0.081 0.000 2.419 87 S HA 0.061 4.531 4.470 -0.000 0.000 0.235 87 S C 2.040 176.697 174.600 0.095 0.000 1.019 87 S CA 0.927 59.169 58.200 0.070 0.000 0.982 87 S CB -0.996 62.235 63.200 0.052 0.000 0.789 87 S HN 0.892 nan 8.310 nan 0.000 0.490 88 A N 1.642 124.546 122.820 0.139 0.000 1.898 88 A HA 0.098 4.418 4.320 -0.000 0.000 0.216 88 A C 2.416 180.126 177.584 0.209 0.000 1.181 88 A CA 1.526 53.677 52.037 0.190 0.000 0.620 88 A CB -1.086 18.078 19.000 0.274 0.000 0.819 88 A HN 0.452 nan 8.150 nan 0.000 0.442 89 V N -0.008 120.025 119.914 0.198 0.000 2.295 89 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 89 V C 2.685 178.857 176.094 0.131 0.000 1.049 89 V CA 2.046 64.427 62.300 0.135 0.000 1.024 89 V CB -0.743 31.120 31.823 0.068 0.000 0.648 89 V HN 0.488 nan 8.190 nan 0.000 0.447 90 M N -0.059 119.588 119.600 0.077 0.000 2.108 90 M HA -0.180 4.300 4.480 -0.000 0.000 0.261 90 M C 2.396 178.701 176.300 0.008 0.000 1.066 90 M CA 2.363 57.674 55.300 0.019 0.000 1.107 90 M CB -1.486 31.127 32.600 0.020 0.000 1.356 90 M HN 0.437 nan 8.290 nan 0.000 0.406 91 A N 0.053 122.900 122.820 0.046 0.000 1.877 91 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 91 A C 2.297 179.911 177.584 0.050 0.000 1.186 91 A CA 1.300 53.362 52.037 0.041 0.000 0.620 91 A CB -0.940 18.094 19.000 0.057 0.000 0.822 91 A HN 0.469 nan 8.150 nan 0.000 0.443 92 L N -0.936 120.351 121.223 0.107 0.000 2.079 92 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 92 L C 2.871 179.798 176.870 0.096 0.000 1.081 92 L CA 1.822 56.759 54.840 0.162 0.000 0.752 92 L CB -0.372 41.846 42.059 0.266 0.000 0.896 92 L HN 0.566 nan 8.230 nan 0.000 0.433 93 Q N -0.375 119.350 119.800 -0.125 0.000 2.172 93 Q HA -0.234 4.106 4.340 -0.000 0.000 0.200 93 Q C 2.059 177.866 176.000 -0.322 0.000 0.964 93 Q CA 1.234 56.646 55.803 -0.653 0.000 0.855 93 Q CB 0.231 28.448 28.738 -0.869 0.000 0.918 93 Q HN 0.325 nan 8.270 nan 0.000 0.444 94 E N 0.111 120.217 120.200 -0.155 0.000 2.047 94 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 94 E C 1.653 178.232 176.600 -0.034 0.000 0.987 94 E CA 1.446 57.797 56.400 -0.081 0.000 0.799 94 E CB -0.207 29.468 29.700 -0.042 0.000 0.752 94 E HN 0.419 nan 8.360 nan 0.000 0.449 95 A N -0.240 122.576 122.820 -0.006 0.000 1.898 95 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 95 A C 2.385 180.008 177.584 0.065 0.000 1.181 95 A CA 1.837 53.893 52.037 0.032 0.000 0.620 95 A CB -0.622 18.399 19.000 0.035 0.000 0.819 95 A HN 0.266 nan 8.150 nan 0.000 0.442 96 S N -0.217 115.521 115.700 0.062 0.000 2.368 96 S HA -0.135 4.335 4.470 -0.000 0.000 0.224 96 S C 1.829 176.510 174.600 0.134 0.000 1.029 96 S CA 1.402 59.683 58.200 0.134 0.000 0.988 96 S CB -0.270 63.056 63.200 0.210 0.000 0.838 96 S HN 0.694 nan 8.310 nan 0.000 0.462 97 E N 1.281 121.494 120.200 0.021 0.000 2.107 97 E HA -0.018 4.332 4.350 -0.000 0.000 0.191 97 E C 2.318 178.940 176.600 0.036 0.000 0.982 97 E CA 0.865 57.273 56.400 0.013 0.000 0.809 97 E CB -0.215 29.450 29.700 -0.057 0.000 0.756 97 E HN 0.498 nan 8.360 nan 0.000 0.459 98 A N 0.822 123.668 122.820 0.043 0.000 1.969 98 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 98 A C 1.977 179.600 177.584 0.065 0.000 1.169 98 A CA 1.137 53.200 52.037 0.045 0.000 0.635 98 A CB -0.563 18.463 19.000 0.044 0.000 0.810 98 A HN 0.402 nan 8.150 nan 0.000 0.445 99 Y N 0.452 120.739 120.300 -0.022 0.000 2.184 99 Y HA -0.064 4.486 4.550 -0.000 0.000 0.290 99 Y C 1.856 177.713 175.900 -0.072 0.000 1.129 99 Y CA 1.708 59.786 58.100 -0.036 0.000 1.144 99 Y CB -0.353 38.090 38.460 -0.028 0.000 0.995 99 Y HN 0.181 nan 8.280 nan 0.000 0.513 100 L N -0.852 120.265 121.223 -0.177 0.000 2.046 100 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 100 L C 2.383 179.079 176.870 -0.290 0.000 1.077 100 L CA 1.071 55.670 54.840 -0.402 0.000 0.747 100 L CB -0.827 41.130 42.059 -0.170 0.000 0.896 100 L HN 0.131 nan 8.230 nan 0.000 0.432 101 V N 0.450 120.342 119.914 -0.037 0.000 2.287 101 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 101 V C 2.654 178.749 176.094 0.001 0.000 1.053 101 V CA 2.132 64.479 62.300 0.079 0.000 1.027 101 V CB -1.349 30.506 31.823 0.054 0.000 0.646 101 V HN 0.581 nan 8.190 nan 0.000 0.447 102 G N -0.287 108.462 108.800 -0.085 0.000 2.418 102 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 102 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 102 G C 1.582 176.380 174.900 -0.171 0.000 1.158 102 G CA 1.147 46.187 45.100 -0.099 0.000 0.771 102 G HN 0.450 nan 8.290 nan 0.000 0.545 103 L N -0.493 120.506 121.223 -0.374 0.000 2.093 103 L HA 0.169 4.509 4.340 -0.000 0.000 0.208 103 L C 2.423 179.129 176.870 -0.274 0.000 1.085 103 L CA 1.396 55.975 54.840 -0.434 0.000 0.755 103 L CB -0.576 41.030 42.059 -0.754 0.000 0.904 103 L HN 0.146 nan 8.230 nan 0.000 0.435 104 F N 0.586 120.450 119.950 -0.145 0.000 2.216 104 F HA -0.151 4.376 4.527 -0.000 0.000 0.300 104 F C 2.382 178.142 175.800 -0.066 0.000 1.085 104 F CA 1.415 59.362 58.000 -0.089 0.000 1.326 104 F CB -0.703 38.251 39.000 -0.076 0.000 1.027 104 F HN 0.266 nan 8.300 nan 0.000 0.497 105 E N -0.052 120.207 120.200 0.100 0.000 2.031 105 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 105 E C 1.768 178.384 176.600 0.027 0.000 0.994 105 E CA 1.477 57.909 56.400 0.052 0.000 0.800 105 E CB -0.299 29.415 29.700 0.023 0.000 0.752 105 E HN 0.324 nan 8.360 nan 0.000 0.447 106 D N 0.392 120.787 120.400 -0.008 0.000 2.117 106 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 106 D C 2.022 178.321 176.300 -0.001 0.000 0.987 106 D CA 1.318 55.307 54.000 -0.019 0.000 0.829 106 D CB -0.603 40.168 40.800 -0.047 0.000 0.961 106 D HN 0.094 nan 8.370 nan 0.000 0.460 107 T N 0.888 115.450 114.554 0.013 0.000 2.720 107 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 107 T C 1.742 176.480 174.700 0.064 0.000 1.037 107 T CA 1.402 63.529 62.100 0.046 0.000 1.144 107 T CB -0.304 68.624 68.868 0.099 0.000 0.864 107 T HN 0.065 nan 8.240 nan 0.000 0.444 108 N N 0.894 119.639 118.700 0.074 0.000 2.166 108 N HA 0.022 4.762 4.740 -0.000 0.000 0.186 108 N C 1.713 177.249 175.510 0.043 0.000 1.019 108 N CA 0.912 53.995 53.050 0.055 0.000 0.856 108 N CB -0.464 38.052 38.487 0.049 0.000 0.993 108 N HN 0.357 nan 8.380 nan 0.000 0.426 109 L N -0.585 120.658 121.223 0.034 0.000 2.131 109 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 109 L C 2.261 179.159 176.870 0.046 0.000 1.092 109 L CA 0.733 55.592 54.840 0.031 0.000 0.759 109 L CB -0.413 41.651 42.059 0.007 0.000 0.903 109 L HN 0.290 nan 8.230 nan 0.000 0.435 110 C N -0.480 118.840 119.300 0.034 0.000 2.450 110 C HA -0.029 4.431 4.460 -0.000 0.000 0.279 110 C C 3.105 178.150 174.990 0.090 0.000 1.335 110 C CA 0.514 59.561 59.018 0.049 0.000 1.749 110 C CB -0.931 26.822 27.740 0.022 0.000 1.963 110 C HN 0.598 nan 8.230 nan 0.000 0.501 111 A N 0.856 123.716 122.820 0.068 0.000 1.855 111 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 111 A C 2.028 179.651 177.584 0.064 0.000 1.191 111 A CA 1.464 53.537 52.037 0.060 0.000 0.613 111 A CB -0.602 18.425 19.000 0.045 0.000 0.829 111 A HN 0.551 nan 8.150 nan 0.000 0.442 112 I N -1.124 119.485 120.570 0.065 0.000 2.208 112 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 112 I C 2.506 178.673 176.117 0.084 0.000 1.097 112 I CA 1.945 63.281 61.300 0.059 0.000 1.363 112 I CB -0.562 37.470 38.000 0.053 0.000 1.051 112 I HN 0.552 nan 8.210 nan 0.000 0.413 113 H N 1.267 120.341 119.070 0.007 0.000 2.426 113 H HA -0.117 4.439 4.556 -0.000 0.000 0.298 113 H C 1.840 177.172 175.328 0.006 0.000 1.107 113 H CA 1.670 57.722 56.048 0.006 0.000 1.298 113 H CB 0.093 29.858 29.762 0.006 0.000 1.377 113 H HN 0.325 nan 8.280 nan 0.000 0.519 114 A N -0.086 122.766 122.820 0.054 0.000 2.370 114 A HA 0.183 4.503 4.320 -0.000 0.000 0.238 114 A C 0.591 178.161 177.584 -0.023 0.000 1.289 114 A CA 0.256 52.285 52.037 -0.013 0.000 0.885 114 A CB -0.259 18.766 19.000 0.041 0.000 0.961 114 A HN 0.539 nan 8.150 nan 0.000 0.499 115 K N -0.902 119.484 120.400 -0.024 0.000 3.160 115 K HA -0.188 4.132 4.320 -0.000 0.000 0.280 115 K C -0.054 176.544 176.600 -0.004 0.000 1.154 115 K CA 1.056 57.332 56.287 -0.018 0.000 0.822 115 K CB -1.324 31.157 32.500 -0.033 0.000 1.239 115 K HN 0.659 nan 8.250 nan 0.000 0.489 116 R N -0.505 120.000 120.500 0.008 0.000 2.875 116 R HA 0.540 4.880 4.340 -0.000 0.000 0.251 116 R C 0.752 177.060 176.300 0.013 0.000 1.123 116 R CA -0.787 55.319 56.100 0.010 0.000 1.064 116 R CB 1.458 31.768 30.300 0.015 0.000 1.205 116 R HN -0.051 nan 8.270 nan 0.000 0.503 117 V N 0.258 120.178 119.914 0.010 0.000 3.382 117 V HA 0.090 4.210 4.120 -0.000 0.000 0.296 117 V C -0.549 175.547 176.094 0.004 0.000 1.529 117 V CA 0.388 62.693 62.300 0.008 0.000 1.048 117 V CB 1.447 33.272 31.823 0.003 0.000 0.878 117 V HN 0.758 nan 8.190 nan 0.000 0.442 118 T N 3.603 118.161 114.554 0.007 0.000 2.772 118 T HA 0.555 4.905 4.350 -0.000 0.000 0.288 118 T C -0.036 174.674 174.700 0.015 0.000 0.994 118 T CA -0.132 61.971 62.100 0.005 0.000 0.951 118 T CB 1.254 70.125 68.868 0.005 0.000 0.933 118 T HN 0.345 nan 8.240 nan 0.000 0.447 119 I N 1.557 122.137 120.570 0.017 0.000 2.634 119 I HA 0.570 4.740 4.170 -0.000 0.000 0.284 119 I C -0.166 175.977 176.117 0.043 0.000 1.124 119 I CA -0.296 61.028 61.300 0.040 0.000 1.417 119 I CB 0.389 38.428 38.000 0.064 0.000 1.396 119 I HN 0.478 nan 8.210 nan 0.000 0.571 120 M N 4.861 124.490 119.600 0.049 0.000 2.691 120 M HA 0.416 4.896 4.480 -0.000 0.000 0.293 120 M C -2.023 174.307 176.300 0.050 0.000 1.259 120 M CA -1.480 53.846 55.300 0.044 0.000 0.827 120 M CB 2.071 34.691 32.600 0.033 0.000 1.753 120 M HN 0.245 nan 8.290 nan 0.000 0.465 121 P HA -0.195 nan 4.420 nan 0.000 0.215 121 P C 0.766 178.084 177.300 0.031 0.000 1.157 121 P CA 1.537 64.661 63.100 0.039 0.000 0.868 121 P CB -0.106 31.613 31.700 0.032 0.000 0.788 122 K N -0.696 119.721 120.400 0.029 0.000 2.281 122 K HA -0.179 4.141 4.320 -0.000 0.000 0.203 122 K C 1.076 177.692 176.600 0.027 0.000 1.046 122 K CA 1.689 57.992 56.287 0.026 0.000 0.938 122 K CB -0.806 31.709 32.500 0.026 0.000 0.737 122 K HN 0.149 nan 8.250 nan 0.000 0.458 123 D N 1.513 121.933 120.400 0.033 0.000 2.137 123 D HA -0.025 4.615 4.640 -0.000 0.000 0.202 123 D C 2.156 178.468 176.300 0.020 0.000 0.970 123 D CA 0.907 54.927 54.000 0.033 0.000 0.837 123 D CB -0.143 40.685 40.800 0.047 0.000 0.981 123 D HN 0.259 nan 8.370 nan 0.000 0.475 124 I N 0.999 121.582 120.570 0.021 0.000 2.226 124 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 124 I C 2.500 178.609 176.117 -0.014 0.000 1.100 124 I CA 1.186 62.480 61.300 -0.010 0.000 1.374 124 I CB -0.168 37.825 38.000 -0.012 0.000 1.057 124 I HN -0.044 nan 8.210 nan 0.000 0.413 125 Q N 0.213 120.014 119.800 0.002 0.000 2.050 125 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 125 Q C 2.257 178.258 176.000 0.001 0.000 0.980 125 Q CA 1.743 57.549 55.803 0.004 0.000 0.840 125 Q CB -0.286 28.459 28.738 0.011 0.000 0.898 125 Q HN 0.390 nan 8.270 nan 0.000 0.424 126 L N 0.481 121.706 121.223 0.003 0.000 2.012 126 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 126 L C 2.150 179.012 176.870 -0.013 0.000 1.073 126 L CA 2.190 57.028 54.840 -0.002 0.000 0.748 126 L CB -0.759 41.302 42.059 0.003 0.000 0.891 126 L HN 0.172 nan 8.230 nan 0.000 0.431 127 A N -0.383 122.425 122.820 -0.019 0.000 1.940 127 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 127 A C 2.409 179.979 177.584 -0.023 0.000 1.176 127 A CA 1.960 53.979 52.037 -0.030 0.000 0.631 127 A CB -0.592 18.382 19.000 -0.044 0.000 0.814 127 A HN 0.560 nan 8.150 nan 0.000 0.446 128 R N -1.372 119.118 120.500 -0.016 0.000 2.090 128 R HA -0.006 4.334 4.340 -0.000 0.000 0.228 128 R C 2.475 178.779 176.300 0.007 0.000 1.110 128 R CA 0.862 56.964 56.100 0.003 0.000 0.973 128 R CB -0.274 30.034 30.300 0.013 0.000 0.869 128 R HN 0.352 nan 8.270 nan 0.000 0.440 129 R N 1.075 121.576 120.500 0.002 0.000 2.073 129 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 129 R C 2.179 178.478 176.300 -0.002 0.000 1.134 129 R CA 1.444 57.545 56.100 0.002 0.000 0.952 129 R CB -0.352 29.948 30.300 0.001 0.000 0.850 129 R HN 0.223 nan 8.270 nan 0.000 0.433 130 I N 0.108 120.672 120.570 -0.009 0.000 2.315 130 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 130 I C 2.218 178.330 176.117 -0.007 0.000 1.117 130 I CA 1.102 62.395 61.300 -0.013 0.000 1.404 130 I CB -0.169 37.816 38.000 -0.025 0.000 1.071 130 I HN 0.080 nan 8.210 nan 0.000 0.419 131 R N 0.675 121.173 120.500 -0.003 0.000 2.285 131 R HA -0.028 4.312 4.340 -0.000 0.000 0.213 131 R C 1.575 177.883 176.300 0.013 0.000 1.068 131 R CA 0.809 56.914 56.100 0.007 0.000 1.004 131 R CB -0.180 30.132 30.300 0.020 0.000 0.873 131 R HN 0.544 nan 8.270 nan 0.000 0.467 132 G N 0.564 109.370 108.800 0.010 0.000 2.176 132 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.253 132 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.253 132 G C 0.565 175.473 174.900 0.013 0.000 0.979 132 G CA 0.408 45.513 45.100 0.009 0.000 0.641 132 G HN 0.463 nan 8.290 nan 0.000 0.530 133 E N 0.066 120.280 120.200 0.023 0.000 2.478 133 E HA 0.112 4.462 4.350 -0.000 0.000 0.198 133 E C 1.763 178.374 176.600 0.019 0.000 1.046 133 E CA 0.302 56.718 56.400 0.027 0.000 0.870 133 E CB 0.071 29.806 29.700 0.057 0.000 0.818 133 E HN 0.627 nan 8.360 nan 0.000 0.527 134 R N 0.318 120.827 120.500 0.015 0.000 3.212 134 R HA -0.389 3.951 4.340 -0.000 0.000 0.670 134 R C 0.455 176.761 176.300 0.010 0.000 0.241 134 R CA 1.841 57.947 56.100 0.010 0.000 2.048 134 R CB -0.844 29.459 30.300 0.007 0.000 0.722 134 R HN 0.242 nan 8.270 nan 0.000 0.666 135 A N 0.000 122.824 122.820 0.007 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 135 A CA 0.000 52.041 52.037 0.007 0.000 0.836 135 A CB 0.000 19.005 19.000 0.009 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486