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 3kwq_1_A DATA FIRST_RESID 38 DATA SEQUENCE PHRYRPGTVA LREIRRYQES TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVALFEDT NLCAIHAKRV TIMPKDIQLA RRIRGERA 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 38 P HA 0.000 nan 4.420 nan 0.000 0.216 38 P C 0.000 177.302 177.300 0.004 0.000 1.155 38 P CA 0.000 63.103 63.100 0.005 0.000 0.800 38 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 39 H N 1.660 120.678 119.070 -0.087 0.000 2.552 39 H HA 0.600 5.156 4.556 0.000 0.000 0.311 39 H C -0.872 174.350 175.328 -0.177 0.000 1.071 39 H CA 0.103 56.066 56.048 -0.142 0.000 1.307 39 H CB 1.672 31.329 29.762 -0.175 0.000 1.416 39 H HN 0.134 nan 8.280 nan 0.000 0.464 40 R N 5.088 125.156 120.500 -0.719 0.000 2.564 40 R HA 0.218 4.558 4.340 0.000 0.000 0.284 40 R C -1.385 174.594 176.300 -0.535 0.000 1.031 40 R CA -0.674 55.143 56.100 -0.471 0.000 0.904 40 R CB 1.487 31.671 30.300 -0.194 0.000 1.199 40 R HN 0.557 nan 8.270 nan 0.000 0.443 41 Y N 2.480 122.655 120.300 -0.209 0.000 2.309 41 Y HA 0.294 4.844 4.550 0.000 0.000 0.327 41 Y C 0.891 176.748 175.900 -0.072 0.000 1.172 41 Y CA -0.437 57.597 58.100 -0.111 0.000 1.280 41 Y CB 1.049 39.507 38.460 -0.004 0.000 1.234 41 Y HN 0.290 nan 8.280 nan 0.000 0.512 42 R N 3.560 124.135 120.500 0.125 0.000 2.594 42 R HA 0.155 4.495 4.340 0.000 0.000 0.272 42 R C -2.500 173.831 176.300 0.051 0.000 1.074 42 R CA -1.736 54.397 56.100 0.055 0.000 1.105 42 R CB -0.089 30.231 30.300 0.033 0.000 1.008 42 R HN 0.349 nan 8.270 nan 0.000 0.472 43 P HA -0.035 nan 4.420 nan 0.000 0.258 43 P C 0.446 177.750 177.300 0.007 0.000 1.187 43 P CA 1.037 64.148 63.100 0.017 0.000 0.767 43 P CB 0.572 32.278 31.700 0.009 0.000 0.770 44 G N 2.497 111.295 108.800 -0.002 0.000 2.307 44 G HA2 -0.247 3.713 3.960 0.000 0.000 0.210 44 G HA3 -0.247 3.713 3.960 0.000 0.000 0.210 44 G C 1.239 176.122 174.900 -0.028 0.000 1.005 44 G CA 0.309 45.401 45.100 -0.014 0.000 0.634 44 G HN 0.424 nan 8.290 nan 0.000 0.496 45 T N 0.934 115.470 114.554 -0.030 0.000 2.951 45 T HA 0.115 4.465 4.350 0.000 0.000 0.268 45 T C 2.401 177.014 174.700 -0.145 0.000 1.073 45 T CA 1.733 63.788 62.100 -0.076 0.000 1.134 45 T CB 0.099 68.929 68.868 -0.063 0.000 0.884 45 T HN 0.289 nan 8.240 nan 0.000 0.479 46 V N 1.180 121.027 119.914 -0.112 0.000 2.599 46 V HA 0.079 4.199 4.120 0.000 0.000 0.245 46 V C 2.780 178.836 176.094 -0.063 0.000 1.046 46 V CA 1.117 63.345 62.300 -0.121 0.000 1.065 46 V CB -0.972 30.819 31.823 -0.054 0.000 0.703 46 V HN 0.447 nan 8.190 nan 0.000 0.464 47 A N 0.325 123.122 122.820 -0.039 0.000 1.851 47 A HA -0.217 4.103 4.320 0.000 0.000 0.216 47 A C 2.124 179.694 177.584 -0.024 0.000 1.195 47 A CA 2.015 54.038 52.037 -0.024 0.000 0.622 47 A CB -0.792 18.192 19.000 -0.027 0.000 0.831 47 A HN 0.394 nan 8.150 nan 0.000 0.444 48 L N 0.234 121.436 121.223 -0.035 0.000 2.189 48 L HA -0.216 4.124 4.340 0.000 0.000 0.214 48 L C 2.667 179.513 176.870 -0.039 0.000 1.097 48 L CA 2.426 57.246 54.840 -0.033 0.000 0.764 48 L CB -0.558 41.479 42.059 -0.037 0.000 0.900 48 L HN 0.670 nan 8.230 nan 0.000 0.436 49 R N -1.144 119.319 120.500 -0.061 0.000 2.161 49 R HA -0.051 4.289 4.340 0.000 0.000 0.213 49 R C 1.859 178.128 176.300 -0.051 0.000 1.055 49 R CA 1.051 57.107 56.100 -0.073 0.000 0.996 49 R CB -0.408 29.820 30.300 -0.120 0.000 0.901 49 R HN 0.360 nan 8.270 nan 0.000 0.456 50 E N 1.129 121.325 120.200 -0.006 0.000 2.047 50 E HA -0.107 4.243 4.350 0.000 0.000 0.191 50 E C 2.022 178.711 176.600 0.148 0.000 0.987 50 E CA 1.458 57.908 56.400 0.082 0.000 0.799 50 E CB -0.124 29.677 29.700 0.167 0.000 0.752 50 E HN 0.338 nan 8.360 nan 0.000 0.449 51 I N 1.197 121.820 120.570 0.089 0.000 2.151 51 I HA -0.348 3.822 4.170 0.000 0.000 0.243 51 I C 2.550 178.700 176.117 0.054 0.000 1.080 51 I CA 1.192 62.537 61.300 0.076 0.000 1.339 51 I CB -0.334 37.678 38.000 0.021 0.000 1.039 51 I HN 0.088 nan 8.210 nan 0.000 0.409 52 R N 0.333 120.838 120.500 0.007 0.000 2.083 52 R HA -0.204 4.136 4.340 0.000 0.000 0.237 52 R C 2.325 178.600 176.300 -0.043 0.000 1.137 52 R CA 1.472 57.561 56.100 -0.018 0.000 0.951 52 R CB -0.827 29.451 30.300 -0.036 0.000 0.851 52 R HN 0.437 nan 8.270 nan 0.000 0.434 53 R N 0.264 120.706 120.500 -0.097 0.000 2.080 53 R HA -0.181 4.159 4.340 0.000 0.000 0.236 53 R C 1.947 178.096 176.300 -0.252 0.000 1.137 53 R CA 1.831 57.791 56.100 -0.234 0.000 0.943 53 R CB -0.329 29.722 30.300 -0.414 0.000 0.846 53 R HN 0.266 nan 8.270 nan 0.000 0.431 54 Y N 0.290 120.572 120.300 -0.029 0.000 2.516 54 Y HA 0.004 4.554 4.550 0.000 0.000 0.291 54 Y C 2.137 178.024 175.900 -0.021 0.000 1.131 54 Y CA 0.619 58.703 58.100 -0.026 0.000 1.281 54 Y CB 0.247 38.688 38.460 -0.031 0.000 1.013 54 Y HN 0.202 nan 8.280 nan 0.000 0.554 55 Q N -0.043 119.821 119.800 0.107 0.000 2.451 55 Q HA -0.077 4.263 4.340 0.000 0.000 0.206 55 Q C 1.147 177.166 176.000 0.033 0.000 0.947 55 Q CA 0.649 56.490 55.803 0.063 0.000 0.937 55 Q CB 0.145 28.907 28.738 0.040 0.000 1.025 55 Q HN 0.645 nan 8.270 nan 0.000 0.511 56 E N 0.575 120.783 120.200 0.013 0.000 2.340 56 E HA -0.005 4.345 4.350 0.000 0.000 0.194 56 E C 0.509 177.105 176.600 -0.006 0.000 0.996 56 E CA 0.208 56.603 56.400 -0.008 0.000 0.869 56 E CB 0.569 30.249 29.700 -0.034 0.000 0.835 56 E HN 0.120 nan 8.360 nan 0.000 0.493 57 S N -0.219 115.484 115.700 0.005 0.000 2.690 57 S HA 0.268 4.738 4.470 0.000 0.000 0.291 57 S C 0.769 175.393 174.600 0.040 0.000 1.138 57 S CA -0.354 57.854 58.200 0.013 0.000 1.013 57 S CB 1.700 64.901 63.200 0.001 0.000 1.053 57 S HN 0.062 nan 8.310 nan 0.000 0.539 58 T N -2.459 112.112 114.554 0.030 0.000 3.040 58 T HA 0.245 4.595 4.350 0.000 0.000 0.266 58 T C 0.035 174.750 174.700 0.026 0.000 1.005 58 T CA -0.247 61.870 62.100 0.028 0.000 0.906 58 T CB -0.614 68.263 68.868 0.016 0.000 1.082 58 T HN 0.788 nan 8.240 nan 0.000 0.531 59 E N 2.161 122.380 120.200 0.033 0.000 2.436 59 E HA 0.339 4.689 4.350 0.000 0.000 0.262 59 E C -0.250 176.363 176.600 0.021 0.000 1.063 59 E CA -0.435 55.980 56.400 0.026 0.000 0.944 59 E CB 0.176 29.898 29.700 0.035 0.000 0.950 59 E HN 0.374 nan 8.360 nan 0.000 0.444 60 L N 2.186 123.404 121.223 -0.008 0.000 2.426 60 L HA 0.027 4.367 4.340 0.000 0.000 0.271 60 L C 0.878 177.728 176.870 -0.033 0.000 1.169 60 L CA -0.141 54.672 54.840 -0.045 0.000 0.836 60 L CB 0.170 42.178 42.059 -0.085 0.000 1.112 60 L HN 0.618 nan 8.230 nan 0.000 0.465 61 L N 3.273 124.460 121.223 -0.061 0.000 2.556 61 L HA 0.278 4.618 4.340 0.000 0.000 0.226 61 L C 0.509 177.339 176.870 -0.067 0.000 1.089 61 L CA 0.140 54.942 54.840 -0.063 0.000 0.864 61 L CB 0.114 42.102 42.059 -0.119 0.000 1.067 61 L HN 0.483 nan 8.230 nan 0.000 0.477 62 I N 0.185 120.699 120.570 -0.093 0.000 2.488 62 I HA 0.209 4.379 4.170 0.000 0.000 0.299 62 I C 0.316 176.406 176.117 -0.045 0.000 0.984 62 I CA -0.636 60.625 61.300 -0.065 0.000 1.250 62 I CB 1.368 39.310 38.000 -0.096 0.000 1.389 62 I HN -0.009 nan 8.210 nan 0.000 0.488 63 R N 4.627 125.134 120.500 0.011 0.000 2.296 63 R HA 0.100 4.440 4.340 0.000 0.000 0.323 63 R C 1.026 177.366 176.300 0.066 0.000 1.067 63 R CA -0.200 55.917 56.100 0.028 0.000 0.946 63 R CB 0.501 30.821 30.300 0.034 0.000 0.991 63 R HN 0.507 nan 8.270 nan 0.000 0.448 64 K N 1.698 122.127 120.400 0.049 0.000 2.077 64 K HA -0.288 4.032 4.320 0.000 0.000 0.213 64 K C 1.731 178.405 176.600 0.123 0.000 1.051 64 K CA 1.690 58.033 56.287 0.094 0.000 0.929 64 K CB -0.260 32.272 32.500 0.054 0.000 0.715 64 K HN 0.380 nan 8.250 nan 0.000 0.451 65 L N 1.363 122.629 121.223 0.071 0.000 1.943 65 L HA -0.131 4.209 4.340 0.000 0.000 0.215 65 L C -1.199 175.699 176.870 0.048 0.000 1.074 65 L CA 1.914 56.781 54.840 0.045 0.000 0.759 65 L CB -1.360 40.717 42.059 0.028 0.000 0.888 65 L HN 0.007 nan 8.230 nan 0.000 0.433 66 P HA -0.281 nan 4.420 nan 0.000 0.219 66 P C 1.784 179.121 177.300 0.061 0.000 1.158 66 P CA 2.006 65.136 63.100 0.051 0.000 0.895 66 P CB -0.346 31.395 31.700 0.069 0.000 0.792 67 F N 0.076 120.006 119.950 -0.033 0.000 2.134 67 F HA -0.173 4.354 4.527 0.000 0.000 0.299 67 F C 2.455 178.208 175.800 -0.079 0.000 1.097 67 F CA 1.599 59.573 58.000 -0.043 0.000 1.264 67 F CB -0.789 38.192 39.000 -0.031 0.000 1.001 67 F HN -0.102 nan 8.300 nan 0.000 0.479 68 Q N -0.127 119.646 119.800 -0.044 0.000 2.291 68 Q HA -0.164 4.176 4.340 0.000 0.000 0.205 68 Q C 2.306 178.156 176.000 -0.250 0.000 0.970 68 Q CA 1.014 56.704 55.803 -0.189 0.000 0.876 68 Q CB -0.027 28.670 28.738 -0.068 0.000 0.935 68 Q HN 0.409 nan 8.270 nan 0.000 0.455 69 R N -0.310 120.091 120.500 -0.166 0.000 2.090 69 R HA -0.109 4.231 4.340 0.000 0.000 0.228 69 R C 2.224 178.412 176.300 -0.185 0.000 1.110 69 R CA 0.729 56.745 56.100 -0.142 0.000 0.973 69 R CB -0.151 30.101 30.300 -0.080 0.000 0.869 69 R HN 0.220 nan 8.270 nan 0.000 0.440 70 L N 0.616 121.695 121.223 -0.240 0.000 2.056 70 L HA -0.110 4.230 4.340 0.000 0.000 0.207 70 L C 2.108 178.790 176.870 -0.313 0.000 1.078 70 L CA 1.425 56.114 54.840 -0.252 0.000 0.749 70 L CB -0.325 41.571 42.059 -0.271 0.000 0.901 70 L HN -0.129 nan 8.230 nan 0.000 0.433 71 V N -0.054 119.568 119.914 -0.487 0.000 2.332 71 V HA -0.320 3.800 4.120 0.000 0.000 0.248 71 V C 2.716 178.599 176.094 -0.351 0.000 1.055 71 V CA 2.176 64.185 62.300 -0.486 0.000 1.038 71 V CB -0.613 30.776 31.823 -0.723 0.000 0.651 71 V HN 0.461 nan 8.190 nan 0.000 0.450 72 R N -0.357 119.930 120.500 -0.356 0.000 2.073 72 R HA -0.149 4.191 4.340 0.000 0.000 0.229 72 R C 2.402 178.661 176.300 -0.069 0.000 1.120 72 R CA 1.498 57.507 56.100 -0.152 0.000 0.967 72 R CB -0.342 29.876 30.300 -0.136 0.000 0.862 72 R HN 0.646 nan 8.270 nan 0.000 0.436 73 E N 1.276 121.408 120.200 -0.113 0.000 2.058 73 E HA -0.210 4.140 4.350 0.000 0.000 0.194 73 E C 1.909 178.440 176.600 -0.116 0.000 0.997 73 E CA 1.266 57.608 56.400 -0.098 0.000 0.801 73 E CB -0.013 29.626 29.700 -0.101 0.000 0.746 73 E HN 0.297 nan 8.360 nan 0.000 0.450 74 I N 0.870 121.362 120.570 -0.129 0.000 2.202 74 I HA -0.223 3.947 4.170 0.000 0.000 0.242 74 I C 2.657 178.636 176.117 -0.229 0.000 1.091 74 I CA 0.934 62.130 61.300 -0.173 0.000 1.368 74 I CB -0.397 37.541 38.000 -0.104 0.000 1.058 74 I HN 0.192 nan 8.210 nan 0.000 0.410 75 A N 0.223 123.027 122.820 -0.026 0.000 1.902 75 A HA -0.302 4.019 4.320 0.000 0.000 0.217 75 A C 2.209 179.789 177.584 -0.006 0.000 1.181 75 A CA 1.832 53.934 52.037 0.108 0.000 0.623 75 A CB -0.689 18.516 19.000 0.341 0.000 0.818 75 A HN 0.413 nan 8.150 nan 0.000 0.443 76 Q N 0.324 120.108 119.800 -0.027 0.000 2.325 76 Q HA -0.200 4.140 4.340 0.000 0.000 0.211 76 Q C 0.624 176.565 176.000 -0.098 0.000 0.988 76 Q CA 1.974 57.755 55.803 -0.037 0.000 0.887 76 Q CB -0.381 28.334 28.738 -0.040 0.000 0.915 76 Q HN 0.668 nan 8.270 nan 0.000 0.440 77 D N -1.614 118.640 120.400 -0.244 0.000 2.348 77 D HA 0.003 4.643 4.640 0.000 0.000 0.211 77 D C 0.713 176.847 176.300 -0.276 0.000 0.998 77 D CA 0.477 54.288 54.000 -0.316 0.000 0.873 77 D CB 0.006 40.520 40.800 -0.476 0.000 0.925 77 D HN 0.388 nan 8.370 nan 0.000 0.524 78 F N 0.221 120.173 119.950 0.004 0.000 2.559 78 F HA 0.232 4.759 4.527 0.000 0.000 0.286 78 F C 1.060 176.855 175.800 -0.008 0.000 1.108 78 F CA -0.165 57.833 58.000 -0.003 0.000 1.436 78 F CB 0.890 39.889 39.000 -0.003 0.000 1.130 78 F HN -0.309 nan 8.300 nan 0.000 0.584 79 K N 0.649 121.138 120.400 0.150 0.000 2.570 79 K HA 0.189 4.509 4.320 0.000 0.000 0.256 79 K C -0.734 175.892 176.600 0.043 0.000 0.939 79 K CA -0.519 55.815 56.287 0.077 0.000 0.833 79 K CB 1.405 33.941 32.500 0.061 0.000 1.318 79 K HN -0.002 nan 8.250 nan 0.000 0.433 80 T N 0.791 115.359 114.554 0.024 0.000 2.913 80 T HA 0.176 4.526 4.350 0.000 0.000 0.297 80 T C 0.127 174.836 174.700 0.015 0.000 1.029 80 T CA 0.279 62.388 62.100 0.015 0.000 1.104 80 T CB 0.861 69.734 68.868 0.008 0.000 0.964 80 T HN 0.779 nan 8.240 nan 0.000 0.532 81 D N 0.550 120.960 120.400 0.018 0.000 3.038 81 D HA -0.154 4.486 4.640 0.000 0.000 0.229 81 D C -0.837 175.473 176.300 0.017 0.000 1.182 81 D CA 0.495 54.507 54.000 0.019 0.000 0.852 81 D CB -1.372 39.435 40.800 0.011 0.000 0.932 81 D HN 0.651 nan 8.370 nan 0.000 0.406 82 L N 1.446 122.688 121.223 0.031 0.000 2.313 82 L HA 0.685 5.025 4.340 0.000 0.000 0.268 82 L C 1.026 177.917 176.870 0.035 0.000 1.010 82 L CA -1.122 53.715 54.840 -0.004 0.000 0.814 82 L CB 1.710 43.741 42.059 -0.048 0.000 1.304 82 L HN 0.096 nan 8.230 nan 0.000 0.441 83 R N 0.454 120.938 120.500 -0.026 0.000 2.750 83 R HA 0.575 4.915 4.340 0.000 0.000 0.281 83 R C -1.711 174.577 176.300 -0.020 0.000 0.972 83 R CA -0.711 55.420 56.100 0.052 0.000 0.912 83 R CB 2.310 32.626 30.300 0.026 0.000 1.187 83 R HN 0.256 nan 8.270 nan 0.000 0.464 84 F N 0.986 120.942 119.950 0.011 0.000 2.495 84 F HA 0.297 4.824 4.527 0.000 0.000 0.327 84 F C 0.604 176.415 175.800 0.019 0.000 1.103 84 F CA -0.592 57.417 58.000 0.015 0.000 0.949 84 F CB 1.927 40.937 39.000 0.016 0.000 1.142 84 F HN 0.157 nan 8.300 nan 0.000 0.457 85 Q N 1.129 121.030 119.800 0.167 0.000 2.352 85 Q HA 0.107 4.447 4.340 0.000 0.000 0.260 85 Q C 1.251 177.341 176.000 0.151 0.000 0.976 85 Q CA 0.222 56.096 55.803 0.117 0.000 0.881 85 Q CB 1.379 30.160 28.738 0.070 0.000 1.235 85 Q HN 0.908 nan 8.270 nan 0.000 0.419 86 S N 0.627 116.392 115.700 0.108 0.000 2.400 86 S HA -0.195 4.275 4.470 0.000 0.000 0.232 86 S C 1.713 176.369 174.600 0.093 0.000 1.025 86 S CA 1.693 59.949 58.200 0.094 0.000 0.993 86 S CB -0.220 63.020 63.200 0.066 0.000 0.808 86 S HN 0.677 nan 8.310 nan 0.000 0.478 87 S N 1.201 116.952 115.700 0.084 0.000 2.522 87 S HA 0.447 4.917 4.470 0.000 0.000 0.227 87 S C 1.789 176.447 174.600 0.097 0.000 0.986 87 S CA 0.286 58.531 58.200 0.075 0.000 0.929 87 S CB -0.347 62.886 63.200 0.055 0.000 0.769 87 S HN 0.759 nan 8.310 nan 0.000 0.529 88 A N 1.621 124.522 122.820 0.135 0.000 1.878 88 A HA 0.264 4.584 4.320 0.000 0.000 0.213 88 A C 2.238 179.956 177.584 0.222 0.000 1.192 88 A CA 1.007 53.152 52.037 0.179 0.000 0.619 88 A CB -0.873 18.259 19.000 0.220 0.000 0.837 88 A HN 0.388 nan 8.150 nan 0.000 0.446 89 V N 0.284 120.329 119.914 0.218 0.000 2.490 89 V HA -0.258 3.862 4.120 0.000 0.000 0.250 89 V C 2.639 178.848 176.094 0.193 0.000 1.061 89 V CA 1.815 64.205 62.300 0.149 0.000 1.064 89 V CB -0.680 31.166 31.823 0.038 0.000 0.670 89 V HN 0.469 nan 8.190 nan 0.000 0.461 90 M N -0.145 119.537 119.600 0.136 0.000 2.123 90 M HA -0.044 4.436 4.480 0.000 0.000 0.263 90 M C 2.480 178.831 176.300 0.085 0.000 1.069 90 M CA 2.073 57.429 55.300 0.094 0.000 1.133 90 M CB -1.378 31.258 32.600 0.061 0.000 1.356 90 M HN 0.390 nan 8.290 nan 0.000 0.415 91 A N 0.152 123.028 122.820 0.094 0.000 1.978 91 A HA -0.165 4.155 4.320 0.000 0.000 0.220 91 A C 2.181 179.827 177.584 0.103 0.000 1.170 91 A CA 1.323 53.409 52.037 0.080 0.000 0.636 91 A CB -0.806 18.241 19.000 0.078 0.000 0.810 91 A HN 0.368 nan 8.150 nan 0.000 0.448 92 L N -0.574 120.745 121.223 0.160 0.000 2.046 92 L HA -0.169 4.171 4.340 0.000 0.000 0.208 92 L C 2.607 179.640 176.870 0.271 0.000 1.077 92 L CA 2.139 57.115 54.840 0.225 0.000 0.747 92 L CB -0.725 41.494 42.059 0.267 0.000 0.896 92 L HN 0.531 nan 8.230 nan 0.000 0.432 93 Q N -1.076 118.829 119.800 0.175 0.000 2.016 93 Q HA -0.187 4.153 4.340 0.000 0.000 0.200 93 Q C 2.078 177.981 176.000 -0.161 0.000 0.978 93 Q CA 1.275 56.902 55.803 -0.293 0.000 0.833 93 Q CB 0.018 28.416 28.738 -0.566 0.000 0.895 93 Q HN 0.405 nan 8.270 nan 0.000 0.427 94 E N 0.201 120.359 120.200 -0.070 0.000 2.108 94 E HA -0.261 4.089 4.350 0.000 0.000 0.203 94 E C 1.791 178.396 176.600 0.008 0.000 1.022 94 E CA 1.468 57.849 56.400 -0.031 0.000 0.823 94 E CB -0.258 29.442 29.700 0.000 0.000 0.744 94 E HN 0.417 nan 8.360 nan 0.000 0.456 95 A N 0.616 123.461 122.820 0.041 0.000 1.930 95 A HA -0.121 4.199 4.320 0.000 0.000 0.217 95 A C 2.507 180.154 177.584 0.104 0.000 1.175 95 A CA 1.712 53.789 52.037 0.068 0.000 0.627 95 A CB -0.382 18.657 19.000 0.064 0.000 0.815 95 A HN 0.171 nan 8.150 nan 0.000 0.443 96 S N -0.288 115.479 115.700 0.111 0.000 2.355 96 S HA -0.143 4.327 4.470 0.000 0.000 0.222 96 S C 1.893 176.588 174.600 0.159 0.000 1.031 96 S CA 1.569 59.872 58.200 0.171 0.000 0.993 96 S CB -0.274 63.074 63.200 0.246 0.000 0.859 96 S HN 0.714 nan 8.310 nan 0.000 0.453 97 E N 1.265 121.487 120.200 0.036 0.000 2.072 97 E HA -0.009 4.341 4.350 0.000 0.000 0.190 97 E C 2.361 178.988 176.600 0.045 0.000 0.982 97 E CA 0.817 57.228 56.400 0.018 0.000 0.803 97 E CB -0.254 29.413 29.700 -0.054 0.000 0.755 97 E HN 0.472 nan 8.360 nan 0.000 0.453 98 A N 1.089 123.941 122.820 0.053 0.000 1.908 98 A HA -0.248 4.072 4.320 0.000 0.000 0.218 98 A C 2.064 179.699 177.584 0.086 0.000 1.181 98 A CA 1.638 53.710 52.037 0.058 0.000 0.627 98 A CB -0.768 18.267 19.000 0.059 0.000 0.818 98 A HN 0.435 nan 8.150 nan 0.000 0.445 99 Y N 0.407 120.704 120.300 -0.005 0.000 2.109 99 Y HA -0.146 4.404 4.550 0.000 0.000 0.285 99 Y C 1.982 177.857 175.900 -0.041 0.000 1.131 99 Y CA 1.792 59.882 58.100 -0.016 0.000 1.121 99 Y CB -0.595 37.859 38.460 -0.010 0.000 0.987 99 Y HN 0.190 nan 8.280 nan 0.000 0.495 100 L N -0.657 120.442 121.223 -0.207 0.000 2.013 100 L HA -0.283 4.057 4.340 0.000 0.000 0.212 100 L C 2.407 179.121 176.870 -0.260 0.000 1.073 100 L CA 1.573 56.183 54.840 -0.383 0.000 0.753 100 L CB -0.973 41.024 42.059 -0.103 0.000 0.890 100 L HN 0.200 nan 8.230 nan 0.000 0.432 101 V N 0.247 120.135 119.914 -0.042 0.000 2.219 101 V HA -0.385 3.735 4.120 0.000 0.000 0.248 101 V C 2.795 178.889 176.094 0.001 0.000 1.053 101 V CA 2.112 64.448 62.300 0.059 0.000 1.009 101 V CB -1.183 30.664 31.823 0.040 0.000 0.636 101 V HN 0.540 nan 8.190 nan 0.000 0.445 102 A N -0.240 122.542 122.820 -0.064 0.000 1.948 102 A HA -0.261 4.059 4.320 0.000 0.000 0.220 102 A C 2.191 179.700 177.584 -0.125 0.000 1.177 102 A CA 2.427 54.421 52.037 -0.070 0.000 0.636 102 A CB -0.683 18.280 19.000 -0.061 0.000 0.815 102 A HN 0.508 nan 8.150 nan 0.000 0.449 103 L N -1.547 119.501 121.223 -0.292 0.000 2.083 103 L HA -0.034 4.306 4.340 0.000 0.000 0.209 103 L C 2.187 178.922 176.870 -0.225 0.000 1.083 103 L CA 1.765 56.391 54.840 -0.356 0.000 0.752 103 L CB -0.666 40.996 42.059 -0.662 0.000 0.899 103 L HN 0.412 nan 8.230 nan 0.000 0.433 104 F N 0.070 119.939 119.950 -0.136 0.000 2.186 104 F HA -0.182 4.345 4.527 0.000 0.000 0.299 104 F C 2.403 178.163 175.800 -0.066 0.000 1.090 104 F CA 1.221 59.168 58.000 -0.089 0.000 1.307 104 F CB -0.165 38.786 39.000 -0.082 0.000 1.019 104 F HN 0.161 nan 8.300 nan 0.000 0.489 105 E N 0.317 120.585 120.200 0.113 0.000 2.086 105 E HA -0.259 4.091 4.350 0.000 0.000 0.200 105 E C 1.641 178.259 176.600 0.030 0.000 1.012 105 E CA 1.716 58.149 56.400 0.054 0.000 0.812 105 E CB -0.223 29.490 29.700 0.022 0.000 0.743 105 E HN 0.425 nan 8.360 nan 0.000 0.453 106 D N -0.348 120.052 120.400 0.001 0.000 2.183 106 D HA -0.073 4.567 4.640 0.000 0.000 0.203 106 D C 1.934 178.236 176.300 0.004 0.000 0.969 106 D CA 1.011 55.004 54.000 -0.012 0.000 0.842 106 D CB -0.423 40.354 40.800 -0.039 0.000 0.957 106 D HN 0.096 nan 8.370 nan 0.000 0.484 107 T N 0.858 115.424 114.554 0.021 0.000 2.777 107 T HA -0.154 4.196 4.350 0.000 0.000 0.266 107 T C 1.761 176.502 174.700 0.069 0.000 1.040 107 T CA 1.283 63.413 62.100 0.050 0.000 1.141 107 T CB -0.240 68.686 68.868 0.098 0.000 0.868 107 T HN 0.077 nan 8.240 nan 0.000 0.444 108 N N 0.980 119.727 118.700 0.078 0.000 2.120 108 N HA 0.025 4.765 4.740 0.000 0.000 0.188 108 N C 1.709 177.247 175.510 0.047 0.000 1.024 108 N CA 0.989 54.073 53.050 0.057 0.000 0.852 108 N CB -0.467 38.048 38.487 0.047 0.000 1.003 108 N HN 0.306 nan 8.380 nan 0.000 0.424 109 L N -0.540 120.706 121.223 0.038 0.000 2.191 109 L HA -0.178 4.162 4.340 0.000 0.000 0.212 109 L C 2.215 179.119 176.870 0.056 0.000 1.103 109 L CA 0.602 55.464 54.840 0.036 0.000 0.769 109 L CB -0.340 41.725 42.059 0.011 0.000 0.908 109 L HN 0.376 nan 8.230 nan 0.000 0.438 110 C N -0.742 118.587 119.300 0.049 0.000 2.466 110 C HA -0.072 4.388 4.460 0.000 0.000 0.278 110 C C 3.068 178.121 174.990 0.105 0.000 1.288 110 C CA 0.718 59.778 59.018 0.070 0.000 1.722 110 C CB -0.739 27.025 27.740 0.041 0.000 2.017 110 C HN 0.621 nan 8.230 nan 0.000 0.488 111 A N 0.584 123.449 122.820 0.074 0.000 1.855 111 A HA -0.087 4.233 4.320 0.000 0.000 0.215 111 A C 1.969 179.589 177.584 0.060 0.000 1.191 111 A CA 1.488 53.560 52.037 0.059 0.000 0.613 111 A CB -0.676 18.350 19.000 0.043 0.000 0.829 111 A HN 0.549 nan 8.150 nan 0.000 0.442 112 I N -0.869 119.738 120.570 0.061 0.000 2.236 112 I HA -0.338 3.832 4.170 0.000 0.000 0.249 112 I C 2.480 178.643 176.117 0.076 0.000 1.102 112 I CA 1.967 63.300 61.300 0.055 0.000 1.365 112 I CB -0.460 37.572 38.000 0.054 0.000 1.051 112 I HN 0.559 nan 8.210 nan 0.000 0.420 113 H N 0.988 120.062 119.070 0.006 0.000 2.423 113 H HA -0.020 4.536 4.556 0.000 0.000 0.297 113 H C 1.904 177.235 175.328 0.005 0.000 1.075 113 H CA 1.476 57.527 56.048 0.005 0.000 1.342 113 H CB 0.118 29.883 29.762 0.006 0.000 1.395 113 H HN 0.303 nan 8.280 nan 0.000 0.530 114 A N -0.023 122.783 122.820 -0.024 0.000 2.337 114 A HA 0.197 4.517 4.320 0.000 0.000 0.227 114 A C 0.313 177.864 177.584 -0.056 0.000 1.259 114 A CA 0.134 52.127 52.037 -0.072 0.000 0.870 114 A CB -0.254 18.744 19.000 -0.003 0.000 0.927 114 A HN 0.481 nan 8.150 nan 0.000 0.497 115 K N -0.584 119.789 120.400 -0.046 0.000 3.239 115 K HA -0.147 4.173 4.320 0.000 0.000 0.270 115 K C -0.421 176.171 176.600 -0.013 0.000 1.083 115 K CA 0.745 57.014 56.287 -0.030 0.000 0.782 115 K CB -1.231 31.244 32.500 -0.043 0.000 1.290 115 K HN 0.682 nan 8.250 nan 0.000 0.474 116 R N -0.734 119.765 120.500 -0.000 0.000 2.869 116 R HA 0.490 4.830 4.340 0.000 0.000 0.263 116 R C 0.852 177.156 176.300 0.007 0.000 1.066 116 R CA -0.283 55.819 56.100 0.004 0.000 0.960 116 R CB 1.576 31.881 30.300 0.008 0.000 1.221 116 R HN 0.057 nan 8.270 nan 0.000 0.474 117 V N -3.647 116.270 119.914 0.004 0.000 3.485 117 V HA 0.252 4.372 4.120 0.000 0.000 0.280 117 V C 0.215 176.308 176.094 -0.001 0.000 1.495 117 V CA 0.128 62.429 62.300 0.001 0.000 1.018 117 V CB 1.321 33.142 31.823 -0.003 0.000 0.818 117 V HN 0.548 nan 8.190 nan 0.000 0.436 118 T N 5.006 119.561 114.554 0.002 0.000 2.744 118 T HA 0.637 4.987 4.350 0.000 0.000 0.291 118 T C 0.105 174.812 174.700 0.013 0.000 0.957 118 T CA -0.033 62.067 62.100 0.001 0.000 1.002 118 T CB 1.158 70.026 68.868 0.001 0.000 0.919 118 T HN 0.582 nan 8.240 nan 0.000 0.468 119 I N 1.506 122.086 120.570 0.016 0.000 2.581 119 I HA 0.616 4.786 4.170 0.000 0.000 0.288 119 I C -0.255 175.888 176.117 0.045 0.000 1.047 119 I CA -0.618 60.707 61.300 0.042 0.000 1.374 119 I CB 0.686 38.730 38.000 0.073 0.000 1.423 119 I HN 0.492 nan 8.210 nan 0.000 0.549 120 M N 4.132 123.762 119.600 0.050 0.000 2.719 120 M HA 0.413 4.893 4.480 0.000 0.000 0.291 120 M C -2.037 174.292 176.300 0.049 0.000 1.264 120 M CA -1.465 53.861 55.300 0.044 0.000 0.811 120 M CB 2.002 34.621 32.600 0.031 0.000 1.756 120 M HN 0.271 nan 8.290 nan 0.000 0.464 121 P HA -0.189 nan 4.420 nan 0.000 0.215 121 P C 0.651 177.967 177.300 0.028 0.000 1.157 121 P CA 1.623 64.745 63.100 0.035 0.000 0.868 121 P CB -0.145 31.572 31.700 0.029 0.000 0.788 122 K N -0.884 119.531 120.400 0.027 0.000 2.281 122 K HA -0.165 4.155 4.320 0.000 0.000 0.203 122 K C 1.309 177.925 176.600 0.027 0.000 1.046 122 K CA 1.540 57.842 56.287 0.024 0.000 0.938 122 K CB -0.715 31.799 32.500 0.024 0.000 0.737 122 K HN 0.130 nan 8.250 nan 0.000 0.458 123 D N 1.548 121.967 120.400 0.033 0.000 2.091 123 D HA -0.046 4.594 4.640 0.000 0.000 0.199 123 D C 2.109 178.420 176.300 0.018 0.000 0.980 123 D CA 1.090 55.111 54.000 0.035 0.000 0.831 123 D CB -0.146 40.684 40.800 0.049 0.000 0.987 123 D HN 0.218 nan 8.370 nan 0.000 0.460 124 I N 1.253 121.831 120.570 0.012 0.000 2.069 124 I HA -0.357 3.813 4.170 0.000 0.000 0.237 124 I C 2.648 178.753 176.117 -0.019 0.000 1.053 124 I CA 1.384 62.669 61.300 -0.025 0.000 1.311 124 I CB -0.389 37.590 38.000 -0.036 0.000 1.030 124 I HN -0.010 nan 8.210 nan 0.000 0.398 125 Q N -0.013 119.785 119.800 -0.003 0.000 2.142 125 Q HA -0.308 4.032 4.340 0.000 0.000 0.213 125 Q C 2.215 178.216 176.000 0.002 0.000 1.004 125 Q CA 2.247 58.051 55.803 0.002 0.000 0.883 125 Q CB -0.432 28.312 28.738 0.009 0.000 0.939 125 Q HN 0.418 nan 8.270 nan 0.000 0.413 126 L N 0.239 121.465 121.223 0.005 0.000 1.994 126 L HA -0.125 4.215 4.340 0.000 0.000 0.208 126 L C 2.129 178.996 176.870 -0.006 0.000 1.071 126 L CA 2.266 57.109 54.840 0.005 0.000 0.745 126 L CB -0.874 41.193 42.059 0.014 0.000 0.892 126 L HN 0.153 nan 8.230 nan 0.000 0.431 127 A N -0.587 122.225 122.820 -0.013 0.000 2.019 127 A HA -0.190 4.130 4.320 0.000 0.000 0.219 127 A C 2.401 179.973 177.584 -0.020 0.000 1.164 127 A CA 1.729 53.751 52.037 -0.025 0.000 0.644 127 A CB -0.516 18.461 19.000 -0.039 0.000 0.805 127 A HN 0.555 nan 8.150 nan 0.000 0.449 128 R N -1.229 119.263 120.500 -0.014 0.000 2.062 128 R HA -0.052 4.288 4.340 0.000 0.000 0.226 128 R C 2.424 178.729 176.300 0.008 0.000 1.125 128 R CA 1.197 57.299 56.100 0.004 0.000 0.966 128 R CB -0.299 30.008 30.300 0.011 0.000 0.861 128 R HN 0.473 nan 8.270 nan 0.000 0.433 129 R N 1.898 122.401 120.500 0.005 0.000 2.094 129 R HA -0.116 4.224 4.340 0.000 0.000 0.239 129 R C 1.839 178.140 176.300 0.002 0.000 1.137 129 R CA 1.788 57.891 56.100 0.005 0.000 0.943 129 R CB -0.873 29.430 30.300 0.005 0.000 0.850 129 R HN 0.232 nan 8.270 nan 0.000 0.433 130 I N 0.162 120.731 120.570 -0.003 0.000 2.454 130 I HA -0.196 3.974 4.170 0.000 0.000 0.254 130 I C 2.361 178.476 176.117 -0.004 0.000 1.156 130 I CA 1.180 62.476 61.300 -0.007 0.000 1.433 130 I CB -0.268 37.722 38.000 -0.017 0.000 1.082 130 I HN 0.228 nan 8.210 nan 0.000 0.432 131 R N 0.442 120.943 120.500 0.001 0.000 2.153 131 R HA -0.002 4.338 4.340 0.000 0.000 0.218 131 R C 1.603 177.910 176.300 0.013 0.000 1.072 131 R CA 0.977 57.083 56.100 0.009 0.000 0.990 131 R CB 0.025 30.338 30.300 0.021 0.000 0.889 131 R HN 0.517 nan 8.270 nan 0.000 0.452 132 G N 0.360 109.167 108.800 0.011 0.000 2.184 132 G HA2 -0.240 3.720 3.960 0.000 0.000 0.206 132 G HA3 -0.240 3.720 3.960 0.000 0.000 0.206 132 G C 0.542 175.450 174.900 0.013 0.000 0.995 132 G CA 0.175 45.281 45.100 0.010 0.000 0.651 132 G HN 0.378 nan 8.290 nan 0.000 0.511 133 E N -0.358 119.855 120.200 0.022 0.000 2.347 133 E HA 0.054 4.404 4.350 0.000 0.000 0.196 133 E C 2.112 178.724 176.600 0.019 0.000 1.008 133 E CA 0.948 57.364 56.400 0.026 0.000 0.852 133 E CB 0.214 29.945 29.700 0.052 0.000 0.783 133 E HN 0.635 nan 8.360 nan 0.000 0.505 134 R N 0.090 120.600 120.500 0.016 0.000 1.730 134 R HA 0.423 4.763 4.340 0.000 0.000 0.132 134 R C -0.105 176.200 176.300 0.009 0.000 2.109 134 R CA 0.563 56.671 56.100 0.013 0.000 1.772 134 R CB 0.269 30.576 30.300 0.012 0.000 1.311 134 R HN 0.029 nan 8.270 nan 0.000 0.482 135 A N 0.000 122.825 122.820 0.008 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 0.006 0.000 0.836 135 A CB 0.000 19.004 19.000 0.006 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486