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 3mop_1_C DATA FIRST_RESID 19 DATA SEQUENCE MLPLAALNMR VRRRLSLFLN VRTQVAADWT ALAEEMDFEY LEIRQLETQA DATA SEQUENCE DPTGRLLDAW QGRPGASVGR LLELLTKLGR DDVLLELGPS IEEDCQKYIA DATA SEQUENCE AALEH 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 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 176.298 176.300 -0.003 0.000 1.140 19 M CA 0.000 55.304 55.300 0.007 0.000 0.988 19 M CB 0.000 32.609 32.600 0.015 0.000 1.302 20 L N 0.090 121.310 121.223 -0.005 0.000 2.448 20 L HA 0.916 5.256 4.340 0.000 0.000 0.258 20 L C -2.704 174.113 176.870 -0.089 0.000 1.104 20 L CA -1.624 53.201 54.840 -0.025 0.000 0.800 20 L CB -1.106 40.951 42.059 -0.003 0.000 1.241 20 L HN 0.319 nan 8.230 nan 0.000 0.472 21 P HA 0.233 nan 4.420 nan 0.000 0.280 21 P C 0.498 177.689 177.300 -0.182 0.000 1.272 21 P CA -0.606 62.395 63.100 -0.164 0.000 0.819 21 P CB 0.995 32.604 31.700 -0.151 0.000 1.122 22 L N 0.333 121.476 121.223 -0.134 0.000 2.081 22 L HA -0.194 4.146 4.340 0.000 0.000 0.212 22 L C 2.576 179.367 176.870 -0.131 0.000 1.080 22 L CA 2.454 57.250 54.840 -0.074 0.000 0.754 22 L CB -2.878 39.183 42.059 0.004 0.000 0.893 22 L HN 0.422 nan 8.230 nan 0.000 0.433 23 A N 0.331 123.050 122.820 -0.168 0.000 2.104 23 A HA -0.203 4.117 4.320 0.000 0.000 0.223 23 A C 2.592 179.987 177.584 -0.315 0.000 1.164 23 A CA 1.918 53.844 52.037 -0.185 0.000 0.659 23 A CB -0.512 18.395 19.000 -0.153 0.000 0.808 23 A HN 0.462 nan 8.150 nan 0.000 0.465 24 A N 0.236 122.764 122.820 -0.487 0.000 1.845 24 A HA 0.163 4.483 4.320 0.000 0.000 0.215 24 A C 1.350 178.809 177.584 -0.208 0.000 1.195 24 A CA 1.092 52.785 52.037 -0.573 0.000 0.616 24 A CB -0.883 17.819 19.000 -0.497 0.000 0.832 24 A HN 1.080 nan 8.150 nan 0.000 0.443 25 L N -0.901 120.242 121.223 -0.132 0.000 2.319 25 L HA 0.528 4.868 4.340 0.000 0.000 0.280 25 L C -0.767 176.077 176.870 -0.045 0.000 1.099 25 L CA -0.349 54.455 54.840 -0.061 0.000 0.828 25 L CB 0.381 42.416 42.059 -0.041 0.000 1.150 25 L HN 0.332 nan 8.230 nan 0.000 0.442 26 N N 3.331 122.016 118.700 -0.025 0.000 2.321 26 N HA 0.487 5.227 4.740 0.000 0.000 0.290 26 N C 0.180 175.684 175.510 -0.009 0.000 1.212 26 N CA -0.900 52.141 53.050 -0.014 0.000 0.767 26 N CB 1.914 40.399 38.487 -0.003 0.000 1.494 26 N HN 0.785 nan 8.380 nan 0.000 0.479 27 M N 0.170 119.766 119.600 -0.008 0.000 3.112 27 M HA -0.479 4.001 4.480 0.000 0.000 0.287 27 M C 2.105 178.400 176.300 -0.009 0.000 0.417 27 M CA 2.295 57.590 55.300 -0.007 0.000 0.788 27 M CB -0.896 31.703 32.600 -0.002 0.000 1.779 27 M HN 0.751 nan 8.290 nan 0.000 0.505 28 R N 0.070 120.567 120.500 -0.006 0.000 2.227 28 R HA -0.196 4.144 4.340 0.000 0.000 0.246 28 R C 1.484 177.774 176.300 -0.018 0.000 1.119 28 R CA 3.061 59.157 56.100 -0.007 0.000 0.930 28 R CB -1.309 28.988 30.300 -0.005 0.000 0.912 28 R HN 0.534 nan 8.270 nan 0.000 0.435 29 V N 0.060 119.958 119.914 -0.027 0.000 2.379 29 V HA 0.018 4.138 4.120 0.000 0.000 0.243 29 V C 2.550 178.612 176.094 -0.053 0.000 1.035 29 V CA 1.642 63.913 62.300 -0.049 0.000 1.035 29 V CB -0.518 31.273 31.823 -0.053 0.000 0.673 29 V HN 0.391 nan 8.190 nan 0.000 0.457 30 R N -0.039 120.440 120.500 -0.034 0.000 2.153 30 R HA -0.292 4.048 4.340 0.000 0.000 0.252 30 R C 2.431 178.715 176.300 -0.027 0.000 1.158 30 R CA 2.416 58.500 56.100 -0.028 0.000 0.975 30 R CB -0.291 29.998 30.300 -0.018 0.000 0.871 30 R HN 0.517 nan 8.270 nan 0.000 0.450 31 R N 0.197 120.684 120.500 -0.020 0.000 2.055 31 R HA -0.085 4.255 4.340 0.000 0.000 0.228 31 R C 2.157 178.461 176.300 0.007 0.000 1.143 31 R CA 1.169 57.266 56.100 -0.005 0.000 0.945 31 R CB -0.210 30.091 30.300 0.002 0.000 0.841 31 R HN 0.101 nan 8.270 nan 0.000 0.429 32 R N 0.485 120.979 120.500 -0.010 0.000 2.127 32 R HA -0.201 4.139 4.340 0.000 0.000 0.228 32 R C 2.391 178.633 176.300 -0.097 0.000 1.125 32 R CA 1.846 57.936 56.100 -0.017 0.000 0.904 32 R CB -1.122 29.130 30.300 -0.080 0.000 0.831 32 R HN 0.249 nan 8.270 nan 0.000 0.431 33 L N 1.128 122.213 121.223 -0.231 0.000 2.166 33 L HA -0.364 3.976 4.340 0.000 0.000 0.228 33 L C 2.250 179.101 176.870 -0.031 0.000 1.101 33 L CA 2.070 56.787 54.840 -0.205 0.000 0.821 33 L CB -0.694 41.294 42.059 -0.119 0.000 0.908 33 L HN 0.164 nan 8.230 nan 0.000 0.447 34 S N -0.626 115.079 115.700 0.009 0.000 2.344 34 S HA -0.103 4.367 4.470 0.000 0.000 0.217 34 S C 1.461 176.137 174.600 0.126 0.000 1.033 34 S CA 1.472 59.697 58.200 0.041 0.000 1.017 34 S CB -0.540 62.659 63.200 -0.000 0.000 0.941 34 S HN 0.588 nan 8.310 nan 0.000 0.430 35 L N -0.612 120.709 121.223 0.163 0.000 2.869 35 L HA 0.230 4.570 4.340 0.000 0.000 0.259 35 L C 0.892 177.967 176.870 0.340 0.000 1.162 35 L CA 0.369 55.326 54.840 0.196 0.000 0.975 35 L CB -0.833 41.309 42.059 0.139 0.000 1.217 35 L HN 0.062 nan 8.230 nan 0.000 0.418 36 F N 0.031 119.999 119.950 0.031 0.000 2.480 36 F HA 0.252 4.779 4.527 0.000 0.000 0.280 36 F C 1.700 177.535 175.800 0.059 0.000 1.002 36 F CA 0.326 58.348 58.000 0.036 0.000 1.325 36 F CB -0.146 38.872 39.000 0.030 0.000 1.134 36 F HN -0.020 nan 8.300 nan 0.000 0.646 37 L N -0.725 120.678 121.223 0.299 0.000 2.592 37 L HA 0.166 4.506 4.340 0.000 0.000 0.227 37 L C 1.131 178.197 176.870 0.326 0.000 1.127 37 L CA 0.444 55.439 54.840 0.258 0.000 0.884 37 L CB -0.637 41.562 42.059 0.233 0.000 1.065 37 L HN 0.093 nan 8.230 nan 0.000 0.457 38 N N -0.863 117.981 118.700 0.240 0.000 2.446 38 N HA 0.024 4.764 4.740 0.000 0.000 0.179 38 N C 0.009 175.669 175.510 0.250 0.000 1.054 38 N CA -0.017 53.176 53.050 0.239 0.000 0.905 38 N CB 0.594 39.120 38.487 0.065 0.000 0.973 38 N HN 0.006 nan 8.380 nan 0.000 0.448 39 V N 1.883 121.901 119.914 0.174 0.000 2.385 39 V HA 0.206 4.326 4.120 0.000 0.000 0.269 39 V C 0.258 176.403 176.094 0.085 0.000 1.043 39 V CA -0.574 61.790 62.300 0.107 0.000 0.906 39 V CB 1.041 32.894 31.823 0.050 0.000 0.995 39 V HN 0.147 nan 8.190 nan 0.000 0.467 40 R N 3.929 124.470 120.500 0.068 0.000 2.347 40 R HA 0.404 4.744 4.340 0.000 0.000 0.304 40 R C 0.352 176.650 176.300 -0.005 0.000 1.072 40 R CA 0.216 56.327 56.100 0.018 0.000 0.980 40 R CB 0.652 30.957 30.300 0.009 0.000 0.986 40 R HN 0.935 nan 8.270 nan 0.000 0.448 41 T N 0.260 114.800 114.554 -0.023 0.000 2.942 41 T HA 0.270 4.620 4.350 0.000 0.000 0.289 41 T C 0.518 175.198 174.700 -0.034 0.000 1.044 41 T CA -0.771 61.315 62.100 -0.024 0.000 1.023 41 T CB 1.911 70.767 68.868 -0.020 0.000 1.123 41 T HN 0.525 nan 8.240 nan 0.000 0.512 42 Q N -0.011 119.772 119.800 -0.028 0.000 2.349 42 Q HA 0.316 4.656 4.340 0.000 0.000 0.209 42 Q C 1.634 177.617 176.000 -0.029 0.000 0.920 42 Q CA 0.580 56.366 55.803 -0.029 0.000 0.901 42 Q CB 0.225 28.950 28.738 -0.022 0.000 1.021 42 Q HN 0.615 nan 8.270 nan 0.000 0.519 43 V N -1.167 118.732 119.914 -0.025 0.000 3.371 43 V HA 0.501 4.621 4.120 0.000 0.000 0.246 43 V C 0.524 176.604 176.094 -0.023 0.000 1.303 43 V CA 0.576 62.862 62.300 -0.023 0.000 1.156 43 V CB 0.570 32.382 31.823 -0.018 0.000 0.929 43 V HN 0.254 nan 8.190 nan 0.000 0.459 44 A N 0.768 123.575 122.820 -0.020 0.000 2.251 44 A HA 0.784 5.104 4.320 0.000 0.000 0.278 44 A C 0.379 177.950 177.584 -0.021 0.000 1.206 44 A CA 0.283 52.312 52.037 -0.014 0.000 0.822 44 A CB 0.128 19.124 19.000 -0.006 0.000 1.187 44 A HN 1.050 nan 8.150 nan 0.000 0.504 45 A N 0.804 123.619 122.820 -0.010 0.000 2.249 45 A HA 0.562 4.882 4.320 0.000 0.000 0.314 45 A C -0.441 177.141 177.584 -0.004 0.000 1.290 45 A CA -0.594 51.431 52.037 -0.020 0.000 0.893 45 A CB -0.278 18.713 19.000 -0.014 0.000 1.165 45 A HN 0.796 nan 8.150 nan 0.000 0.530 46 D N 1.611 121.982 120.400 -0.048 0.000 2.433 46 D HA 0.090 4.730 4.640 0.000 0.000 0.255 46 D C 1.537 177.818 176.300 -0.032 0.000 1.226 46 D CA -0.533 53.446 54.000 -0.035 0.000 1.015 46 D CB 0.148 40.858 40.800 -0.149 0.000 1.091 46 D HN 0.706 nan 8.370 nan 0.000 0.527 47 W N -0.293 121.009 121.300 0.002 0.000 2.321 47 W HA -0.286 4.374 4.660 0.000 0.000 0.306 47 W C 1.508 178.016 176.519 -0.019 0.000 1.217 47 W CA 2.202 59.539 57.345 -0.014 0.000 1.257 47 W CB -2.001 27.448 29.460 -0.020 0.000 1.145 47 W HN 0.466 nan 8.180 nan 0.000 0.509 48 T N 0.645 114.556 114.554 -1.072 0.000 2.685 48 T HA -0.261 4.089 4.350 0.000 0.000 0.268 48 T C 2.115 176.622 174.700 -0.322 0.000 1.034 48 T CA 3.012 64.559 62.100 -0.921 0.000 1.149 48 T CB -0.836 67.493 68.868 -0.898 0.000 0.860 48 T HN 0.263 nan 8.240 nan 0.000 0.449 49 A N 1.758 124.445 122.820 -0.222 0.000 1.858 49 A HA 0.149 4.469 4.320 0.000 0.000 0.216 49 A C 2.385 179.935 177.584 -0.057 0.000 1.190 49 A CA 1.690 53.661 52.037 -0.109 0.000 0.617 49 A CB -1.043 17.907 19.000 -0.082 0.000 0.827 49 A HN 0.515 nan 8.150 nan 0.000 0.443 50 L N 0.098 121.303 121.223 -0.031 0.000 1.956 50 L HA -0.153 4.187 4.340 0.000 0.000 0.216 50 L C 2.721 179.590 176.870 -0.002 0.000 1.073 50 L CA 2.522 57.348 54.840 -0.022 0.000 0.762 50 L CB -1.465 40.599 42.059 0.008 0.000 0.889 50 L HN 0.418 nan 8.230 nan 0.000 0.433 51 A N -0.577 122.311 122.820 0.114 0.000 1.909 51 A HA -0.394 3.926 4.320 0.000 0.000 0.221 51 A C 2.229 179.964 177.584 0.250 0.000 1.223 51 A CA 2.480 54.679 52.037 0.269 0.000 0.658 51 A CB -1.112 18.070 19.000 0.302 0.000 0.831 51 A HN 0.672 nan 8.150 nan 0.000 0.462 52 E N -0.429 119.837 120.200 0.109 0.000 2.048 52 E HA -0.283 4.067 4.350 0.000 0.000 0.202 52 E C 1.914 178.541 176.600 0.046 0.000 1.021 52 E CA 2.174 58.622 56.400 0.080 0.000 0.825 52 E CB -0.346 29.362 29.700 0.013 0.000 0.756 52 E HN 0.570 nan 8.360 nan 0.000 0.454 53 E N -0.070 120.126 120.200 -0.006 0.000 2.085 53 E HA -0.120 4.230 4.350 0.000 0.000 0.194 53 E C 1.409 177.963 176.600 -0.076 0.000 0.994 53 E CA 1.531 57.906 56.400 -0.041 0.000 0.801 53 E CB -0.186 29.475 29.700 -0.066 0.000 0.743 53 E HN 0.417 nan 8.360 nan 0.000 0.453 54 M N 1.182 120.675 119.600 -0.178 0.000 2.814 54 M HA 0.014 4.494 4.480 0.000 0.000 0.203 54 M C -0.858 175.309 176.300 -0.221 0.000 1.193 54 M CA 0.342 55.448 55.300 -0.323 0.000 1.040 54 M CB -0.727 31.296 32.600 -0.962 0.000 1.796 54 M HN -0.043 nan 8.290 nan 0.000 0.454 55 D N 0.156 120.510 120.400 -0.078 0.000 2.890 55 D HA -0.215 4.425 4.640 0.000 0.000 0.226 55 D C -0.964 175.277 176.300 -0.097 0.000 1.207 55 D CA 0.796 54.768 54.000 -0.047 0.000 0.764 55 D CB -1.495 39.286 40.800 -0.031 0.000 0.948 55 D HN 0.389 nan 8.370 nan 0.000 0.404 56 F N 0.493 120.489 119.950 0.076 0.000 2.482 56 F HA 0.264 4.791 4.527 0.000 0.000 0.331 56 F C 1.466 177.318 175.800 0.088 0.000 1.115 56 F CA -1.228 56.826 58.000 0.090 0.000 0.955 56 F CB 1.164 40.220 39.000 0.094 0.000 1.136 56 F HN -0.101 nan 8.300 nan 0.000 0.452 57 E N 2.277 122.674 120.200 0.328 0.000 2.470 57 E HA -0.161 4.189 4.350 0.000 0.000 0.258 57 E C 0.437 177.180 176.600 0.237 0.000 1.295 57 E CA 0.234 56.768 56.400 0.224 0.000 1.032 57 E CB 0.620 30.424 29.700 0.174 0.000 0.980 57 E HN 0.770 nan 8.360 nan 0.000 0.500 58 Y N 0.592 120.936 120.300 0.073 0.000 2.084 58 Y HA -0.201 4.349 4.550 0.000 0.000 0.279 58 Y C 2.235 178.162 175.900 0.044 0.000 1.119 58 Y CA 1.257 59.384 58.100 0.046 0.000 1.101 58 Y CB -0.130 38.346 38.460 0.027 0.000 0.989 58 Y HN 0.331 nan 8.280 nan 0.000 0.484 59 L N 0.542 121.660 121.223 -0.174 0.000 2.129 59 L HA -0.269 4.071 4.340 0.000 0.000 0.212 59 L C 2.377 179.148 176.870 -0.164 0.000 1.087 59 L CA 1.818 56.503 54.840 -0.258 0.000 0.757 59 L CB -0.732 41.277 42.059 -0.083 0.000 0.896 59 L HN 0.399 nan 8.230 nan 0.000 0.434 60 E N 0.837 121.004 120.200 -0.055 0.000 2.077 60 E HA -0.218 4.132 4.350 0.000 0.000 0.193 60 E C 2.263 178.787 176.600 -0.127 0.000 0.989 60 E CA 1.307 57.682 56.400 -0.041 0.000 0.800 60 E CB -0.032 29.728 29.700 0.100 0.000 0.746 60 E HN 0.482 nan 8.360 nan 0.000 0.452 61 I N 0.021 120.535 120.570 -0.093 0.000 2.202 61 I HA -0.224 3.946 4.170 0.000 0.000 0.242 61 I C 2.637 178.761 176.117 0.011 0.000 1.091 61 I CA 0.876 62.163 61.300 -0.021 0.000 1.368 61 I CB -0.183 37.831 38.000 0.023 0.000 1.058 61 I HN 0.021 nan 8.210 nan 0.000 0.410 62 R N 0.991 121.385 120.500 -0.177 0.000 2.073 62 R HA -0.135 4.205 4.340 0.000 0.000 0.234 62 R C 2.059 178.316 176.300 -0.071 0.000 1.134 62 R CA 1.378 57.383 56.100 -0.158 0.000 0.952 62 R CB -0.433 29.641 30.300 -0.378 0.000 0.850 62 R HN 0.215 nan 8.270 nan 0.000 0.433 63 Q N -0.014 119.726 119.800 -0.100 0.000 2.362 63 Q HA -0.020 4.320 4.340 0.000 0.000 0.215 63 Q C 0.516 176.471 176.000 -0.074 0.000 0.944 63 Q CA 0.504 56.263 55.803 -0.073 0.000 0.964 63 Q CB 0.119 28.814 28.738 -0.071 0.000 0.998 63 Q HN 0.366 nan 8.270 nan 0.000 0.488 64 L N -1.472 119.716 121.223 -0.058 0.000 3.154 64 L HA 0.187 4.527 4.340 0.000 0.000 0.280 64 L C 1.141 177.941 176.870 -0.117 0.000 1.134 64 L CA 0.160 54.925 54.840 -0.125 0.000 1.037 64 L CB 0.609 42.565 42.059 -0.171 0.000 1.571 64 L HN -0.000 nan 8.230 nan 0.000 0.576 65 E N -0.194 120.069 120.200 0.105 0.000 2.379 65 E HA -0.012 4.338 4.350 0.000 0.000 0.209 65 E C 0.375 177.014 176.600 0.065 0.000 1.284 65 E CA 0.819 57.357 56.400 0.230 0.000 1.333 65 E CB 0.031 29.921 29.700 0.316 0.000 1.307 65 E HN 0.511 nan 8.360 nan 0.000 0.441 66 T N -1.765 112.771 114.554 -0.029 0.000 3.330 66 T HA -0.007 4.343 4.350 0.000 0.000 0.240 66 T C 0.485 175.150 174.700 -0.059 0.000 0.988 66 T CA -0.558 61.523 62.100 -0.032 0.000 1.253 66 T CB -0.120 68.725 68.868 -0.038 0.000 1.163 66 T HN 0.112 nan 8.240 nan 0.000 0.382 67 Q N 2.444 122.190 119.800 -0.091 0.000 2.333 67 Q HA 0.471 4.811 4.340 0.000 0.000 0.299 67 Q C 0.028 175.961 176.000 -0.111 0.000 1.067 67 Q CA -0.127 55.619 55.803 -0.094 0.000 0.943 67 Q CB 0.049 28.721 28.738 -0.109 0.000 1.233 67 Q HN 0.554 nan 8.270 nan 0.000 0.401 68 A N 2.328 125.099 122.820 -0.081 0.000 2.425 68 A HA 0.114 4.434 4.320 0.000 0.000 0.242 68 A C 0.645 178.158 177.584 -0.118 0.000 1.077 68 A CA 0.387 52.374 52.037 -0.084 0.000 0.781 68 A CB 0.140 19.111 19.000 -0.049 0.000 1.020 68 A HN 0.970 nan 8.150 nan 0.000 0.494 69 D N 0.276 120.593 120.400 -0.137 0.000 2.775 69 D HA -0.108 4.532 4.640 0.000 0.000 0.235 69 D C -1.706 174.423 176.300 -0.286 0.000 1.120 69 D CA 0.738 54.637 54.000 -0.168 0.000 0.708 69 D CB -0.776 39.960 40.800 -0.107 0.000 1.084 69 D HN 0.306 nan 8.370 nan 0.000 0.434 70 P HA -0.214 nan 4.420 nan 0.000 0.216 70 P C 1.764 178.640 177.300 -0.705 0.000 1.150 70 P CA 2.716 65.339 63.100 -0.795 0.000 0.843 70 P CB -0.201 30.558 31.700 -1.567 0.000 0.787 71 T N -3.283 110.937 114.554 -0.556 0.000 2.665 71 T HA -0.173 4.177 4.350 0.000 0.000 0.268 71 T C 2.116 176.728 174.700 -0.147 0.000 1.035 71 T CA 1.749 63.700 62.100 -0.248 0.000 1.151 71 T CB -1.787 67.039 68.868 -0.070 0.000 0.862 71 T HN 0.128 nan 8.240 nan 0.000 0.438 72 G N 1.453 110.171 108.800 -0.137 0.000 2.480 72 G HA2 -0.241 3.719 3.960 0.000 0.000 0.216 72 G HA3 -0.241 3.719 3.960 0.000 0.000 0.216 72 G C 1.774 176.626 174.900 -0.080 0.000 1.200 72 G CA 0.705 45.758 45.100 -0.079 0.000 0.782 72 G HN 0.480 nan 8.290 nan 0.000 0.554 73 R N -0.337 120.076 120.500 -0.146 0.000 2.355 73 R HA 0.055 4.395 4.340 0.000 0.000 0.219 73 R C 2.130 178.349 176.300 -0.135 0.000 1.107 73 R CA 0.510 56.525 56.100 -0.142 0.000 1.021 73 R CB -0.345 29.832 30.300 -0.206 0.000 0.852 73 R HN 0.432 nan 8.270 nan 0.000 0.475 74 L N -0.819 120.325 121.223 -0.131 0.000 2.130 74 L HA 0.073 4.413 4.340 0.000 0.000 0.200 74 L C 1.536 178.515 176.870 0.182 0.000 1.075 74 L CA 1.442 56.265 54.840 -0.028 0.000 0.768 74 L CB -0.583 41.458 42.059 -0.029 0.000 0.933 74 L HN 0.116 nan 8.230 nan 0.000 0.451 75 L N -0.032 121.279 121.223 0.146 0.000 2.021 75 L HA -0.274 4.066 4.340 0.000 0.000 0.215 75 L C 2.254 179.272 176.870 0.247 0.000 1.074 75 L CA 1.943 56.935 54.840 0.253 0.000 0.760 75 L CB -1.199 40.947 42.059 0.146 0.000 0.889 75 L HN 0.320 nan 8.230 nan 0.000 0.433 76 D N -0.010 120.469 120.400 0.131 0.000 2.178 76 D HA -0.124 4.516 4.640 0.000 0.000 0.201 76 D C 2.096 178.476 176.300 0.133 0.000 0.980 76 D CA 1.443 55.498 54.000 0.093 0.000 0.842 76 D CB 0.098 40.919 40.800 0.035 0.000 0.948 76 D HN 0.342 nan 8.370 nan 0.000 0.472 77 A N -0.720 122.224 122.820 0.207 0.000 2.081 77 A HA -0.007 4.313 4.320 0.000 0.000 0.214 77 A C 1.343 179.195 177.584 0.448 0.000 1.158 77 A CA 0.063 52.273 52.037 0.288 0.000 0.724 77 A CB -0.568 18.587 19.000 0.258 0.000 0.826 77 A HN 0.359 nan 8.150 nan 0.000 0.463 78 W N 0.718 122.175 121.300 0.262 0.000 2.637 78 W HA 0.389 5.049 4.660 0.000 0.000 0.420 78 W C 0.997 177.544 176.519 0.045 0.000 0.766 78 W CA 0.014 57.437 57.345 0.129 0.000 2.499 78 W CB 0.095 29.641 29.460 0.144 0.000 1.395 78 W HN 0.416 nan 8.180 nan 0.000 0.802 79 Q N -0.352 119.430 119.800 -0.031 0.000 2.606 79 Q HA 0.179 4.519 4.340 0.000 0.000 0.215 79 Q C 1.687 177.574 176.000 -0.188 0.000 0.908 79 Q CA 0.849 56.555 55.803 -0.162 0.000 0.908 79 Q CB -0.185 28.535 28.738 -0.031 0.000 1.120 79 Q HN 0.198 nan 8.270 nan 0.000 0.628 80 G N 1.858 110.604 108.800 -0.091 0.000 3.375 80 G HA2 0.160 4.120 3.960 0.000 0.000 0.247 80 G HA3 0.160 4.120 3.960 0.000 0.000 0.247 80 G C -0.211 174.629 174.900 -0.101 0.000 1.343 80 G CA -0.176 44.876 45.100 -0.081 0.000 1.368 80 G HN 0.063 nan 8.290 nan 0.000 0.549 81 R N -1.096 119.288 120.500 -0.193 0.000 2.867 81 R HA 0.378 4.718 4.340 0.000 0.000 0.268 81 R C -1.649 174.480 176.300 -0.285 0.000 1.014 81 R CA -1.779 54.193 56.100 -0.213 0.000 0.946 81 R CB 1.458 31.623 30.300 -0.226 0.000 1.208 81 R HN -0.087 nan 8.270 nan 0.000 0.477 82 P HA -0.223 nan 4.420 nan 0.000 0.217 82 P C 1.030 178.190 177.300 -0.233 0.000 0.876 82 P CA 1.575 64.575 63.100 -0.166 0.000 1.034 82 P CB -0.303 31.338 31.700 -0.099 0.000 0.655 83 G N -0.001 108.693 108.800 -0.177 0.000 2.657 83 G HA2 -0.284 3.676 3.960 0.000 0.000 0.224 83 G HA3 -0.284 3.676 3.960 0.000 0.000 0.224 83 G C 0.710 175.405 174.900 -0.341 0.000 1.086 83 G CA 0.773 45.802 45.100 -0.118 0.000 0.730 83 G HN 0.665 nan 8.290 nan 0.000 0.602 84 A N 0.321 122.675 122.820 -0.777 0.000 2.554 84 A HA 0.332 4.652 4.320 0.000 0.000 0.303 84 A C 1.080 178.375 177.584 -0.481 0.000 1.416 84 A CA 1.225 52.672 52.037 -0.983 0.000 1.186 84 A CB -0.807 17.764 19.000 -0.716 0.000 0.839 84 A HN 0.984 nan 8.150 nan 0.000 0.506 85 S N 0.894 116.404 115.700 -0.317 0.000 2.798 85 S HA 0.623 5.093 4.470 0.000 0.000 0.312 85 S C 0.759 175.364 174.600 0.009 0.000 1.122 85 S CA 0.002 58.144 58.200 -0.096 0.000 0.949 85 S CB 1.526 64.724 63.200 -0.004 0.000 1.235 85 S HN 0.531 nan 8.310 nan 0.000 0.552 86 V N 0.949 120.883 119.914 0.033 0.000 2.788 86 V HA 0.259 4.379 4.120 0.000 0.000 0.241 86 V C 2.530 178.679 176.094 0.091 0.000 1.083 86 V CA 1.332 63.678 62.300 0.076 0.000 1.103 86 V CB -0.743 31.089 31.823 0.016 0.000 0.800 86 V HN 0.995 nan 8.190 nan 0.000 0.476 87 G N 0.310 109.147 108.800 0.062 0.000 2.470 87 G HA2 -0.292 3.668 3.960 0.000 0.000 0.220 87 G HA3 -0.292 3.668 3.960 0.000 0.000 0.220 87 G C 1.584 176.538 174.900 0.091 0.000 1.121 87 G CA 1.041 46.177 45.100 0.060 0.000 0.766 87 G HN 0.377 nan 8.290 nan 0.000 0.553 88 R N 0.385 120.968 120.500 0.139 0.000 2.062 88 R HA 0.060 4.400 4.340 0.000 0.000 0.231 88 R C 2.430 178.867 176.300 0.229 0.000 1.136 88 R CA 1.524 57.748 56.100 0.207 0.000 0.948 88 R CB -0.968 29.512 30.300 0.299 0.000 0.845 88 R HN 0.357 nan 8.270 nan 0.000 0.430 89 L N -0.270 121.142 121.223 0.316 0.000 2.046 89 L HA -0.127 4.214 4.340 0.000 0.000 0.208 89 L C 1.873 178.772 176.870 0.048 0.000 1.077 89 L CA 1.422 56.334 54.840 0.119 0.000 0.747 89 L CB -0.496 41.671 42.059 0.179 0.000 0.896 89 L HN 0.266 nan 8.230 nan 0.000 0.432 90 L N 0.638 121.902 121.223 0.068 0.000 2.042 90 L HA -0.236 4.104 4.340 0.000 0.000 0.210 90 L C 2.717 179.603 176.870 0.027 0.000 1.076 90 L CA 2.469 57.330 54.840 0.035 0.000 0.749 90 L CB -1.280 40.800 42.059 0.035 0.000 0.893 90 L HN 0.675 nan 8.230 nan 0.000 0.432 91 E N -1.420 118.803 120.200 0.039 0.000 2.152 91 E HA -0.177 4.173 4.350 0.000 0.000 0.192 91 E C 2.242 178.854 176.600 0.019 0.000 0.983 91 E CA 0.678 57.096 56.400 0.030 0.000 0.818 91 E CB -0.383 29.339 29.700 0.038 0.000 0.758 91 E HN 0.446 nan 8.360 nan 0.000 0.467 92 L N 0.942 122.173 121.223 0.013 0.000 1.961 92 L HA -0.181 4.159 4.340 0.000 0.000 0.210 92 L C 2.816 179.676 176.870 -0.015 0.000 1.072 92 L CA 1.287 56.118 54.840 -0.014 0.000 0.749 92 L CB -0.779 41.243 42.059 -0.061 0.000 0.889 92 L HN 0.234 nan 8.230 nan 0.000 0.432 93 L N -0.195 121.018 121.223 -0.016 0.000 2.054 93 L HA -0.306 4.034 4.340 0.000 0.000 0.220 93 L C 2.654 179.529 176.870 0.008 0.000 1.081 93 L CA 2.248 57.086 54.840 -0.003 0.000 0.780 93 L CB -1.226 40.832 42.059 -0.002 0.000 0.893 93 L HN 0.482 nan 8.230 nan 0.000 0.438 94 T N -2.230 112.329 114.554 0.009 0.000 2.904 94 T HA -0.192 4.158 4.350 0.000 0.000 0.267 94 T C 1.831 176.537 174.700 0.010 0.000 1.059 94 T CA 0.945 63.052 62.100 0.013 0.000 1.137 94 T CB -0.120 68.756 68.868 0.014 0.000 0.879 94 T HN 0.260 nan 8.240 nan 0.000 0.467 95 K N 0.803 121.207 120.400 0.006 0.000 2.288 95 K HA 0.156 4.476 4.320 0.000 0.000 0.201 95 K C 1.623 178.223 176.600 -0.000 0.000 1.048 95 K CA 0.546 56.835 56.287 0.003 0.000 0.956 95 K CB -0.138 32.364 32.500 0.003 0.000 0.746 95 K HN 0.345 nan 8.250 nan 0.000 0.461 96 L N 0.213 121.435 121.223 -0.002 0.000 2.611 96 L HA 0.153 4.493 4.340 0.000 0.000 0.229 96 L C 0.578 177.451 176.870 0.004 0.000 1.137 96 L CA 0.241 55.079 54.840 -0.004 0.000 0.901 96 L CB 0.275 42.328 42.059 -0.008 0.000 1.098 96 L HN 0.357 nan 8.230 nan 0.000 0.456 97 G N 1.357 110.162 108.800 0.009 0.000 2.298 97 G HA2 -0.313 3.647 3.960 0.000 0.000 0.287 97 G HA3 -0.313 3.647 3.960 0.000 0.000 0.287 97 G C 0.383 175.297 174.900 0.023 0.000 1.075 97 G CA 0.034 45.142 45.100 0.013 0.000 0.960 97 G HN 0.248 nan 8.290 nan 0.000 0.502 98 R N 0.405 120.924 120.500 0.032 0.000 2.831 98 R HA 0.272 4.612 4.340 0.000 0.000 0.337 98 R C 1.458 177.798 176.300 0.066 0.000 1.200 98 R CA -0.480 55.653 56.100 0.056 0.000 1.088 98 R CB -0.395 29.943 30.300 0.062 0.000 1.397 98 R HN 0.381 nan 8.270 nan 0.000 0.581 99 D N 0.598 121.028 120.400 0.050 0.000 2.322 99 D HA -0.219 4.421 4.640 0.000 0.000 0.210 99 D C 0.932 177.274 176.300 0.070 0.000 0.983 99 D CA 1.512 55.541 54.000 0.047 0.000 0.902 99 D CB 0.227 41.047 40.800 0.034 0.000 0.905 99 D HN 0.534 nan 8.370 nan 0.000 0.483 100 D N 0.540 121.000 120.400 0.100 0.000 2.149 100 D HA -0.111 4.529 4.640 0.000 0.000 0.201 100 D C 2.107 178.552 176.300 0.242 0.000 0.972 100 D CA 0.303 54.392 54.000 0.149 0.000 0.835 100 D CB -0.748 40.130 40.800 0.131 0.000 0.966 100 D HN 0.153 nan 8.370 nan 0.000 0.476 101 V N 0.303 120.359 119.914 0.236 0.000 2.307 101 V HA -0.116 4.004 4.120 0.000 0.000 0.245 101 V C 1.270 177.350 176.094 -0.023 0.000 1.045 101 V CA 1.017 63.372 62.300 0.091 0.000 1.024 101 V CB -0.435 31.378 31.823 -0.016 0.000 0.651 101 V HN 0.133 nan 8.190 nan 0.000 0.449 102 L N 0.828 122.057 121.223 0.009 0.000 2.858 102 L HA 0.233 4.573 4.340 0.000 0.000 0.243 102 L C 0.687 177.566 176.870 0.014 0.000 1.416 102 L CA 1.244 56.082 54.840 -0.003 0.000 1.182 102 L CB -0.511 41.552 42.059 0.006 0.000 1.564 102 L HN 0.412 nan 8.230 nan 0.000 0.436 103 L N -2.881 118.355 121.223 0.021 0.000 2.126 103 L HA 0.223 4.563 4.340 0.000 0.000 0.236 103 L C 1.437 178.331 176.870 0.041 0.000 1.151 103 L CA 0.278 55.139 54.840 0.036 0.000 1.286 103 L CB 0.217 42.309 42.059 0.054 0.000 2.572 103 L HN 0.050 nan 8.230 nan 0.000 0.535 104 E N 0.646 120.886 120.200 0.066 0.000 2.489 104 E HA 0.140 4.490 4.350 0.000 0.000 0.193 104 E C 1.126 177.720 176.600 -0.010 0.000 1.057 104 E CA 0.296 56.739 56.400 0.072 0.000 0.866 104 E CB 0.961 30.781 29.700 0.200 0.000 0.916 104 E HN 0.369 nan 8.360 nan 0.000 0.500 105 L N -1.558 119.635 121.223 -0.051 0.000 2.966 105 L HA 0.188 4.528 4.340 0.000 0.000 0.262 105 L C 1.911 178.748 176.870 -0.055 0.000 1.068 105 L CA 0.896 55.677 54.840 -0.098 0.000 1.004 105 L CB -0.671 41.263 42.059 -0.209 0.000 1.629 105 L HN 0.069 nan 8.230 nan 0.000 0.542 106 G N 2.202 110.982 108.800 -0.033 0.000 2.631 106 G HA2 -0.271 3.689 3.960 0.000 0.000 0.219 106 G HA3 -0.271 3.689 3.960 0.000 0.000 0.219 106 G C -0.659 174.235 174.900 -0.010 0.000 1.214 106 G CA 1.238 46.328 45.100 -0.017 0.000 0.785 106 G HN 0.255 nan 8.290 nan 0.000 0.596 107 P HA -0.117 nan 4.420 nan 0.000 0.216 107 P C 2.204 179.501 177.300 -0.005 0.000 1.167 107 P CA 2.044 65.144 63.100 -0.001 0.000 0.914 107 P CB -0.324 31.377 31.700 0.002 0.000 0.793 108 S N -1.780 113.913 115.700 -0.012 0.000 2.537 108 S HA -0.072 4.398 4.470 0.000 0.000 0.240 108 S C 1.644 176.235 174.600 -0.015 0.000 0.981 108 S CA 0.763 58.955 58.200 -0.013 0.000 0.948 108 S CB -0.993 62.194 63.200 -0.021 0.000 0.759 108 S HN 0.094 nan 8.310 nan 0.000 0.531 109 I N -0.017 120.544 120.570 -0.016 0.000 2.729 109 I HA 0.092 4.262 4.170 0.000 0.000 0.256 109 I C 2.131 178.247 176.117 -0.002 0.000 1.115 109 I CA 0.382 61.674 61.300 -0.014 0.000 1.446 109 I CB -0.309 37.680 38.000 -0.018 0.000 1.176 109 I HN 0.086 nan 8.210 nan 0.000 0.446 110 E N 1.037 121.238 120.200 0.002 0.000 2.396 110 E HA -0.227 4.123 4.350 0.000 0.000 0.200 110 E C 1.872 178.480 176.600 0.014 0.000 1.023 110 E CA 0.760 57.165 56.400 0.010 0.000 0.857 110 E CB 0.153 29.858 29.700 0.009 0.000 0.775 110 E HN 0.399 nan 8.360 nan 0.000 0.525 111 E N 0.428 120.634 120.200 0.011 0.000 2.038 111 E HA -0.108 4.242 4.350 0.000 0.000 0.190 111 E C 1.157 177.771 176.600 0.023 0.000 0.967 111 E CA 0.595 57.004 56.400 0.015 0.000 0.816 111 E CB 0.112 29.818 29.700 0.009 0.000 0.784 111 E HN 0.119 nan 8.360 nan 0.000 0.456 112 D N -0.105 120.305 120.400 0.016 0.000 2.389 112 D HA -0.125 4.515 4.640 0.000 0.000 0.221 112 D C 1.455 177.777 176.300 0.036 0.000 0.974 112 D CA 0.372 54.385 54.000 0.022 0.000 0.923 112 D CB -0.156 40.644 40.800 -0.000 0.000 0.892 112 D HN 0.129 nan 8.370 nan 0.000 0.518 113 C N -0.511 118.812 119.300 0.038 0.000 2.551 113 C HA 0.081 4.541 4.460 0.000 0.000 0.277 113 C C 2.437 177.487 174.990 0.099 0.000 1.349 113 C CA -0.055 58.999 59.018 0.059 0.000 1.750 113 C CB -0.192 27.569 27.740 0.036 0.000 2.058 113 C HN 0.249 nan 8.230 nan 0.000 0.518 114 Q N 1.374 121.216 119.800 0.069 0.000 2.033 114 Q HA -0.002 4.338 4.340 0.000 0.000 0.196 114 Q C 2.045 178.083 176.000 0.064 0.000 0.970 114 Q CA 1.372 57.208 55.803 0.056 0.000 0.828 114 Q CB -0.188 28.570 28.738 0.033 0.000 0.895 114 Q HN 0.504 nan 8.270 nan 0.000 0.440 115 K N -1.048 119.393 120.400 0.068 0.000 2.442 115 K HA -0.183 4.137 4.320 0.000 0.000 0.199 115 K C 1.291 177.952 176.600 0.103 0.000 1.044 115 K CA 1.005 57.331 56.287 0.065 0.000 0.941 115 K CB -0.063 32.472 32.500 0.059 0.000 0.759 115 K HN 0.227 nan 8.250 nan 0.000 0.472 116 Y N -0.531 119.767 120.300 -0.003 0.000 2.558 116 Y HA 0.106 4.656 4.550 0.000 0.000 0.273 116 Y C 1.710 177.607 175.900 -0.004 0.000 1.100 116 Y CA -0.014 58.086 58.100 -0.001 0.000 1.276 116 Y CB 0.331 38.792 38.460 0.001 0.000 1.196 116 Y HN -0.159 nan 8.280 nan 0.000 0.527 117 I N 0.328 120.952 120.570 0.090 0.000 2.235 117 I HA -0.075 4.095 4.170 0.000 0.000 0.241 117 I C 2.473 178.557 176.117 -0.055 0.000 1.085 117 I CA 1.619 62.928 61.300 0.015 0.000 1.378 117 I CB -0.930 37.108 38.000 0.063 0.000 1.076 117 I HN 0.224 nan 8.210 nan 0.000 0.415 118 A N 0.704 123.505 122.820 -0.032 0.000 1.851 118 A HA 0.045 4.365 4.320 0.000 0.000 0.216 118 A C 1.809 179.338 177.584 -0.092 0.000 1.195 118 A CA 1.495 53.502 52.037 -0.051 0.000 0.622 118 A CB -1.407 17.575 19.000 -0.029 0.000 0.831 118 A HN 0.431 nan 8.150 nan 0.000 0.444 119 A N -2.819 119.947 122.820 -0.091 0.000 2.292 119 A HA 0.494 4.814 4.320 0.000 0.000 0.265 119 A C 1.615 179.077 177.584 -0.204 0.000 1.133 119 A CA 0.674 52.639 52.037 -0.120 0.000 0.807 119 A CB -0.639 18.318 19.000 -0.072 0.000 1.102 119 A HN 2.274 nan 8.150 nan 0.000 0.502 120 A N -1.865 120.843 122.820 -0.188 0.000 2.767 120 A HA -0.151 4.169 4.320 0.000 0.000 0.282 120 A C 0.439 177.915 177.584 -0.180 0.000 1.416 120 A CA 1.597 53.516 52.037 -0.198 0.000 0.932 120 A CB -1.900 16.849 19.000 -0.419 0.000 0.979 120 A HN 1.422 nan 8.150 nan 0.000 0.616 121 L N -0.939 120.155 121.223 -0.215 0.000 3.025 121 L HA 0.254 4.594 4.340 0.000 0.000 0.307 121 L C 0.356 177.049 176.870 -0.295 0.000 1.303 121 L CA 0.102 54.827 54.840 -0.192 0.000 0.817 121 L CB 0.254 42.230 42.059 -0.138 0.000 1.227 121 L HN 0.498 nan 8.230 nan 0.000 0.571 122 E N 0.208 120.029 120.200 -0.630 0.000 2.499 122 E HA 0.225 4.575 4.350 0.000 0.000 0.207 122 E C -0.551 175.574 176.600 -0.792 0.000 1.034 122 E CA -0.108 55.898 56.400 -0.657 0.000 1.098 122 E CB 0.505 29.872 29.700 -0.555 0.000 1.148 122 E HN 0.461 nan 8.360 nan 0.000 0.447 123 H N 0.000 119.048 119.070 -0.037 0.000 2.539 123 H HA 0.000 4.556 4.556 0.000 0.000 0.296 123 H CA 0.000 56.030 56.048 -0.030 0.000 1.023 123 H CB 0.000 29.743 29.762 -0.032 0.000 1.292 123 H HN 0.000 nan 8.280 nan 0.000 0.496