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 1hq3_1_G DATA FIRST_RESID 38 DATA SEQUENCE PHRYRPGTVA LREIRRYQKS TELLIRKLPF QRLVREIAQD FKTDLRFQSS DATA SEQUENCE AVMALQEASE AYLVGLFEDT 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 0.000 177.275 177.300 -0.042 0.000 1.155 38 P CA 0.000 63.077 63.100 -0.039 0.000 0.800 38 P CB 0.000 31.669 31.700 -0.052 0.000 0.726 39 H N 2.730 121.757 119.070 -0.073 0.000 3.016 39 H HA 0.123 4.679 4.556 0.000 0.000 0.345 39 H C 0.108 175.364 175.328 -0.121 0.000 1.066 39 H CA 0.650 56.659 56.048 -0.066 0.000 1.390 39 H CB 0.884 30.610 29.762 -0.060 0.000 1.344 39 H HN 0.119 nan 8.280 nan 0.000 0.605 40 R N 4.217 124.788 120.500 0.118 0.000 2.247 40 R HA 0.022 4.362 4.340 0.000 0.000 0.329 40 R C -0.475 175.958 176.300 0.222 0.000 1.014 40 R CA -0.691 55.444 56.100 0.059 0.000 0.907 40 R CB -0.532 29.923 30.300 0.258 0.000 1.146 40 R HN 0.682 nan 8.270 nan 0.000 0.499 41 Y N -1.158 119.179 120.300 0.060 0.000 3.589 41 Y HA -0.344 4.206 4.550 0.000 0.000 0.218 41 Y C 0.836 176.742 175.900 0.010 0.000 1.234 41 Y CA 0.483 58.600 58.100 0.027 0.000 1.576 41 Y CB -1.691 36.781 38.460 0.019 0.000 1.487 41 Y HN 0.453 nan 8.280 nan 0.000 0.616 42 R N 1.073 121.587 120.500 0.023 0.000 2.517 42 R HA 0.220 4.560 4.340 0.000 0.000 0.250 42 R C -1.081 175.188 176.300 -0.052 0.000 1.213 42 R CA -1.047 55.027 56.100 -0.044 0.000 1.146 42 R CB 0.189 30.352 30.300 -0.228 0.000 1.279 42 R HN -0.064 nan 8.270 nan 0.000 0.597 43 P HA -0.105 nan 4.420 nan 0.000 0.218 43 P C 1.015 178.277 177.300 -0.063 0.000 1.149 43 P CA 1.436 64.508 63.100 -0.046 0.000 0.817 43 P CB -0.036 31.638 31.700 -0.043 0.000 0.785 44 G N 0.004 108.742 108.800 -0.102 0.000 2.418 44 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 44 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 44 G C 1.569 176.418 174.900 -0.084 0.000 1.158 44 G CA 1.363 46.405 45.100 -0.096 0.000 0.771 44 G HN 0.192 nan 8.290 nan 0.000 0.545 45 T N 0.582 115.074 114.554 -0.103 0.000 2.833 45 T HA -0.076 4.274 4.350 0.000 0.000 0.269 45 T C 2.529 177.177 174.700 -0.088 0.000 1.054 45 T CA 1.121 63.144 62.100 -0.127 0.000 1.135 45 T CB -0.115 68.616 68.868 -0.227 0.000 0.869 45 T HN 0.075 nan 8.240 nan 0.000 0.466 46 V N 1.469 121.356 119.914 -0.046 0.000 2.323 46 V HA -0.095 4.025 4.120 0.000 0.000 0.244 46 V C 2.859 178.945 176.094 -0.013 0.000 1.041 46 V CA 1.552 63.846 62.300 -0.010 0.000 1.025 46 V CB -1.146 30.685 31.823 0.012 0.000 0.656 46 V HN 0.496 nan 8.190 nan 0.000 0.451 47 A N -0.026 122.781 122.820 -0.022 0.000 1.883 47 A HA -0.206 4.115 4.320 0.000 0.000 0.217 47 A C 2.210 179.784 177.584 -0.015 0.000 1.186 47 A CA 2.004 54.031 52.037 -0.016 0.000 0.624 47 A CB -0.631 18.351 19.000 -0.030 0.000 0.822 47 A HN 0.504 nan 8.150 nan 0.000 0.444 48 L N -1.248 119.956 121.223 -0.031 0.000 2.083 48 L HA -0.200 4.140 4.340 0.000 0.000 0.209 48 L C 2.878 179.729 176.870 -0.032 0.000 1.083 48 L CA 1.492 56.312 54.840 -0.032 0.000 0.752 48 L CB -0.498 41.535 42.059 -0.045 0.000 0.899 48 L HN 0.378 nan 8.230 nan 0.000 0.433 49 R N -0.008 120.469 120.500 -0.038 0.000 2.081 49 R HA -0.159 4.181 4.340 0.000 0.000 0.235 49 R C 2.165 178.434 176.300 -0.053 0.000 1.131 49 R CA 1.284 57.359 56.100 -0.042 0.000 0.960 49 R CB -0.260 30.023 30.300 -0.029 0.000 0.856 49 R HN 0.432 nan 8.270 nan 0.000 0.436 50 E N 0.679 120.864 120.200 -0.024 0.000 2.077 50 E HA -0.179 4.171 4.350 0.000 0.000 0.193 50 E C 2.027 178.660 176.600 0.056 0.000 0.989 50 E CA 1.109 57.514 56.400 0.008 0.000 0.800 50 E CB -0.085 29.680 29.700 0.108 0.000 0.746 50 E HN 0.310 nan 8.360 nan 0.000 0.452 51 I N 0.647 121.244 120.570 0.046 0.000 2.163 51 I HA -0.309 3.861 4.170 0.000 0.000 0.243 51 I C 2.556 178.685 176.117 0.021 0.000 1.085 51 I CA 1.219 62.549 61.300 0.051 0.000 1.347 51 I CB -0.235 37.774 38.000 0.015 0.000 1.044 51 I HN 0.051 nan 8.210 nan 0.000 0.408 52 R N 0.173 120.662 120.500 -0.020 0.000 2.081 52 R HA -0.195 4.145 4.340 0.000 0.000 0.235 52 R C 2.469 178.725 176.300 -0.073 0.000 1.131 52 R CA 1.441 57.520 56.100 -0.036 0.000 0.960 52 R CB -0.402 29.874 30.300 -0.041 0.000 0.856 52 R HN 0.341 nan 8.270 nan 0.000 0.436 53 R N 0.109 120.518 120.500 -0.151 0.000 2.080 53 R HA -0.194 4.146 4.340 0.000 0.000 0.236 53 R C 1.697 177.814 176.300 -0.306 0.000 1.137 53 R CA 1.791 57.718 56.100 -0.288 0.000 0.943 53 R CB -0.304 29.696 30.300 -0.499 0.000 0.846 53 R HN 0.220 nan 8.270 nan 0.000 0.431 54 Y N 0.774 121.061 120.300 -0.021 0.000 2.439 54 Y HA -0.010 4.540 4.550 0.000 0.000 0.292 54 Y C 2.199 178.088 175.900 -0.018 0.000 1.130 54 Y CA 0.880 58.967 58.100 -0.022 0.000 1.254 54 Y CB -0.065 38.376 38.460 -0.031 0.000 1.000 54 Y HN 0.209 nan 8.280 nan 0.000 0.554 55 Q N -0.128 119.727 119.800 0.092 0.000 2.435 55 Q HA -0.110 4.230 4.340 0.000 0.000 0.207 55 Q C 2.003 178.021 176.000 0.030 0.000 0.956 55 Q CA 0.608 56.445 55.803 0.057 0.000 0.917 55 Q CB 0.127 28.886 28.738 0.035 0.000 0.997 55 Q HN 0.441 nan 8.270 nan 0.000 0.497 56 K N 0.833 121.239 120.400 0.010 0.000 2.166 56 K HA -0.015 4.305 4.320 0.000 0.000 0.201 56 K C 0.888 177.491 176.600 0.005 0.000 1.052 56 K CA 0.596 56.880 56.287 -0.005 0.000 0.969 56 K CB 0.330 32.810 32.500 -0.032 0.000 0.761 56 K HN 0.097 nan 8.250 nan 0.000 0.459 57 S N -0.532 115.179 115.700 0.018 0.000 2.669 57 S HA 0.099 4.569 4.470 0.000 0.000 0.270 57 S C 0.779 175.408 174.600 0.049 0.000 1.225 57 S CA -0.067 58.153 58.200 0.034 0.000 0.991 57 S CB 1.455 64.686 63.200 0.051 0.000 0.987 57 S HN 0.312 nan 8.310 nan 0.000 0.552 58 T N -3.239 111.338 114.554 0.038 0.000 3.004 58 T HA 0.210 4.560 4.350 0.000 0.000 0.266 58 T C 0.437 175.152 174.700 0.025 0.000 0.986 58 T CA -0.130 61.988 62.100 0.029 0.000 0.902 58 T CB -0.590 68.289 68.868 0.017 0.000 1.118 58 T HN 0.869 nan 8.240 nan 0.000 0.522 59 E N 2.075 122.295 120.200 0.033 0.000 2.438 59 E HA 0.183 4.533 4.350 0.000 0.000 0.261 59 E C -0.429 176.175 176.600 0.006 0.000 1.103 59 E CA -0.455 55.958 56.400 0.022 0.000 0.959 59 E CB 0.556 30.279 29.700 0.038 0.000 0.958 59 E HN 0.383 nan 8.360 nan 0.000 0.447 60 L N 2.396 123.606 121.223 -0.022 0.000 2.439 60 L HA 0.003 4.343 4.340 0.000 0.000 0.269 60 L C 1.146 177.984 176.870 -0.052 0.000 1.179 60 L CA -0.160 54.645 54.840 -0.059 0.000 0.828 60 L CB 0.353 42.354 42.059 -0.097 0.000 1.106 60 L HN 0.643 nan 8.230 nan 0.000 0.467 61 L N 3.458 124.635 121.223 -0.078 0.000 2.590 61 L HA 0.281 4.621 4.340 0.000 0.000 0.227 61 L C 0.395 177.218 176.870 -0.078 0.000 1.099 61 L CA 0.069 54.855 54.840 -0.091 0.000 0.872 61 L CB 0.232 42.200 42.059 -0.152 0.000 1.088 61 L HN 0.477 nan 8.230 nan 0.000 0.479 62 I N 0.323 120.849 120.570 -0.074 0.000 2.428 62 I HA 0.196 4.366 4.170 0.000 0.000 0.296 62 I C 0.491 176.601 176.117 -0.012 0.000 0.985 62 I CA -0.611 60.673 61.300 -0.027 0.000 1.260 62 I CB 1.129 39.127 38.000 -0.005 0.000 1.389 62 I HN 0.044 nan 8.210 nan 0.000 0.484 63 R N 4.934 125.450 120.500 0.026 0.000 2.522 63 R HA 0.020 4.360 4.340 0.000 0.000 0.284 63 R C 0.938 177.279 176.300 0.068 0.000 1.032 63 R CA 0.014 56.135 56.100 0.035 0.000 1.049 63 R CB 0.665 30.988 30.300 0.038 0.000 0.956 63 R HN 0.601 nan 8.270 nan 0.000 0.422 64 K N 1.799 122.229 120.400 0.050 0.000 2.026 64 K HA -0.203 4.117 4.320 0.000 0.000 0.208 64 K C 1.956 178.624 176.600 0.113 0.000 1.048 64 K CA 1.199 57.533 56.287 0.080 0.000 0.929 64 K CB -0.172 32.353 32.500 0.043 0.000 0.713 64 K HN 0.354 nan 8.250 nan 0.000 0.439 65 L N 1.716 122.982 121.223 0.071 0.000 2.017 65 L HA -0.082 4.259 4.340 0.000 0.000 0.208 65 L C -1.186 175.716 176.870 0.053 0.000 1.073 65 L CA 1.787 56.660 54.840 0.054 0.000 0.745 65 L CB -0.993 41.087 42.059 0.033 0.000 0.894 65 L HN 0.008 nan 8.230 nan 0.000 0.432 66 P HA -0.198 nan 4.420 nan 0.000 0.216 66 P C 1.655 178.986 177.300 0.051 0.000 1.150 66 P CA 1.485 64.611 63.100 0.045 0.000 0.837 66 P CB -0.224 31.506 31.700 0.051 0.000 0.786 67 F N 0.564 120.497 119.950 -0.029 0.000 2.102 67 F HA -0.213 4.314 4.527 0.000 0.000 0.298 67 F C 2.532 178.291 175.800 -0.067 0.000 1.105 67 F CA 1.591 59.568 58.000 -0.039 0.000 1.239 67 F CB -0.581 38.401 39.000 -0.030 0.000 0.991 67 F HN -0.152 nan 8.300 nan 0.000 0.474 68 Q N 0.173 119.997 119.800 0.040 0.000 2.096 68 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 68 Q C 2.280 178.167 176.000 -0.188 0.000 0.982 68 Q CA 1.704 57.454 55.803 -0.088 0.000 0.850 68 Q CB -0.106 28.634 28.738 0.004 0.000 0.901 68 Q HN 0.276 nan 8.270 nan 0.000 0.422 69 R N 0.118 120.543 120.500 -0.124 0.000 2.092 69 R HA -0.128 4.212 4.340 0.000 0.000 0.231 69 R C 2.341 178.535 176.300 -0.176 0.000 1.119 69 R CA 0.916 56.945 56.100 -0.117 0.000 0.970 69 R CB -0.829 29.431 30.300 -0.065 0.000 0.864 69 R HN 0.335 nan 8.270 nan 0.000 0.440 70 L N 0.838 121.917 121.223 -0.240 0.000 2.017 70 L HA -0.109 4.231 4.340 0.000 0.000 0.208 70 L C 2.226 178.888 176.870 -0.346 0.000 1.073 70 L CA 1.457 56.132 54.840 -0.276 0.000 0.745 70 L CB -0.562 41.304 42.059 -0.322 0.000 0.894 70 L HN -0.157 nan 8.230 nan 0.000 0.432 71 V N 0.260 119.861 119.914 -0.520 0.000 2.287 71 V HA -0.321 3.799 4.120 0.000 0.000 0.248 71 V C 2.797 178.637 176.094 -0.423 0.000 1.053 71 V CA 2.273 64.248 62.300 -0.541 0.000 1.027 71 V CB -0.640 30.748 31.823 -0.724 0.000 0.646 71 V HN 0.482 nan 8.190 nan 0.000 0.447 72 R N -0.485 119.805 120.500 -0.350 0.000 2.092 72 R HA -0.189 4.151 4.340 0.000 0.000 0.231 72 R C 2.358 178.612 176.300 -0.078 0.000 1.119 72 R CA 1.599 57.605 56.100 -0.158 0.000 0.970 72 R CB -0.330 29.922 30.300 -0.080 0.000 0.864 72 R HN 0.659 nan 8.270 nan 0.000 0.440 73 E N 1.179 121.309 120.200 -0.116 0.000 2.051 73 E HA -0.182 4.168 4.350 0.000 0.000 0.192 73 E C 1.983 178.515 176.600 -0.114 0.000 0.991 73 E CA 1.035 57.376 56.400 -0.098 0.000 0.799 73 E CB -0.010 29.628 29.700 -0.104 0.000 0.748 73 E HN 0.275 nan 8.360 nan 0.000 0.449 74 I N 0.917 121.412 120.570 -0.125 0.000 2.226 74 I HA -0.252 3.918 4.170 0.000 0.000 0.245 74 I C 2.517 178.548 176.117 -0.143 0.000 1.100 74 I CA 1.048 62.269 61.300 -0.132 0.000 1.374 74 I CB -0.281 37.687 38.000 -0.052 0.000 1.057 74 I HN 0.186 nan 8.210 nan 0.000 0.413 75 A N -0.143 122.706 122.820 0.048 0.000 2.067 75 A HA -0.219 4.101 4.320 0.000 0.000 0.219 75 A C 2.181 179.803 177.584 0.064 0.000 1.158 75 A CA 1.145 53.320 52.037 0.230 0.000 0.661 75 A CB -0.500 18.799 19.000 0.498 0.000 0.801 75 A HN 0.477 nan 8.150 nan 0.000 0.452 76 Q N -0.230 119.556 119.800 -0.024 0.000 2.181 76 Q HA -0.234 4.106 4.340 0.000 0.000 0.205 76 Q C 1.235 177.171 176.000 -0.107 0.000 0.980 76 Q CA 1.674 57.452 55.803 -0.042 0.000 0.862 76 Q CB -0.241 28.466 28.738 -0.052 0.000 0.905 76 Q HN 0.711 nan 8.270 nan 0.000 0.429 77 D N 0.088 120.327 120.400 -0.267 0.000 2.075 77 D HA -0.137 4.503 4.640 0.000 0.000 0.196 77 D C 1.457 177.638 176.300 -0.197 0.000 0.985 77 D CA 1.066 54.871 54.000 -0.325 0.000 0.834 77 D CB -0.417 40.030 40.800 -0.589 0.000 0.987 77 D HN 0.145 nan 8.370 nan 0.000 0.452 78 F N 0.527 120.485 119.950 0.014 0.000 2.236 78 F HA 0.010 4.537 4.527 0.000 0.000 0.302 78 F C 1.087 176.889 175.800 0.005 0.000 1.073 78 F CA 0.905 58.911 58.000 0.010 0.000 1.336 78 F CB -0.559 38.452 39.000 0.019 0.000 1.040 78 F HN -0.110 nan 8.300 nan 0.000 0.507 79 K N -1.424 119.065 120.400 0.148 0.000 2.636 79 K HA 0.206 4.526 4.320 0.000 0.000 0.268 79 K C -1.049 175.581 176.600 0.050 0.000 0.958 79 K CA -0.411 55.926 56.287 0.084 0.000 0.875 79 K CB 1.094 33.641 32.500 0.078 0.000 1.382 79 K HN -0.224 nan 8.250 nan 0.000 0.405 80 T N 1.819 116.390 114.554 0.028 0.000 2.913 80 T HA 0.161 4.511 4.350 0.000 0.000 0.287 80 T C -0.760 173.951 174.700 0.018 0.000 1.008 80 T CA 0.002 62.114 62.100 0.019 0.000 1.067 80 T CB 0.491 69.365 68.868 0.010 0.000 0.996 80 T HN 0.689 nan 8.240 nan 0.000 0.513 81 D N 0.976 121.387 120.400 0.018 0.000 3.038 81 D HA -0.142 4.498 4.640 0.000 0.000 0.229 81 D C -1.150 175.151 176.300 0.002 0.000 1.182 81 D CA 0.411 54.418 54.000 0.012 0.000 0.852 81 D CB -0.496 40.307 40.800 0.005 0.000 0.932 81 D HN 0.148 nan 8.370 nan 0.000 0.406 82 L N 1.371 122.601 121.223 0.011 0.000 2.409 82 L HA 0.461 4.801 4.340 0.000 0.000 0.272 82 L C -0.194 176.662 176.870 -0.024 0.000 0.980 82 L CA -0.500 54.317 54.840 -0.040 0.000 0.826 82 L CB 1.833 43.878 42.059 -0.024 0.000 1.268 82 L HN 0.165 nan 8.230 nan 0.000 0.407 83 R N 3.241 123.684 120.500 -0.095 0.000 2.787 83 R HA 0.598 4.939 4.340 0.000 0.000 0.271 83 R C -1.714 174.495 176.300 -0.151 0.000 0.993 83 R CA -0.543 55.549 56.100 -0.013 0.000 0.993 83 R CB 1.313 31.616 30.300 0.005 0.000 1.155 83 R HN 0.502 nan 8.270 nan 0.000 0.486 84 F N 1.763 121.724 119.950 0.019 0.000 2.493 84 F HA 0.319 4.846 4.527 0.000 0.000 0.329 84 F C 0.391 176.207 175.800 0.026 0.000 1.126 84 F CA -0.538 57.477 58.000 0.024 0.000 0.937 84 F CB 2.085 41.102 39.000 0.029 0.000 1.146 84 F HN 0.334 nan 8.300 nan 0.000 0.442 85 Q N 1.456 121.354 119.800 0.163 0.000 2.392 85 Q HA 0.104 4.444 4.340 0.000 0.000 0.262 85 Q C 1.068 177.156 176.000 0.147 0.000 1.003 85 Q CA -0.078 55.795 55.803 0.117 0.000 0.888 85 Q CB 1.008 29.789 28.738 0.072 0.000 1.260 85 Q HN 0.743 nan 8.270 nan 0.000 0.435 86 S N 0.959 116.722 115.700 0.105 0.000 2.383 86 S HA -0.181 4.289 4.470 0.000 0.000 0.229 86 S C 1.927 176.582 174.600 0.092 0.000 1.030 86 S CA 1.683 59.940 58.200 0.095 0.000 1.002 86 S CB -0.152 63.089 63.200 0.067 0.000 0.829 86 S HN 0.796 nan 8.310 nan 0.000 0.467 87 S N 1.783 117.530 115.700 0.079 0.000 2.447 87 S HA 0.120 4.590 4.470 0.000 0.000 0.233 87 S C 1.901 176.556 174.600 0.091 0.000 1.006 87 S CA 0.705 58.947 58.200 0.069 0.000 0.957 87 S CB -0.373 62.858 63.200 0.052 0.000 0.773 87 S HN 0.500 nan 8.310 nan 0.000 0.507 88 A N 1.570 124.466 122.820 0.128 0.000 1.897 88 A HA 0.156 4.476 4.320 0.000 0.000 0.215 88 A C 2.353 180.054 177.584 0.195 0.000 1.181 88 A CA 1.336 53.477 52.037 0.174 0.000 0.620 88 A CB -0.963 18.183 19.000 0.243 0.000 0.821 88 A HN 0.421 nan 8.150 nan 0.000 0.443 89 V N 0.057 120.081 119.914 0.183 0.000 2.358 89 V HA -0.259 3.861 4.120 0.000 0.000 0.246 89 V C 2.647 178.843 176.094 0.171 0.000 1.047 89 V CA 1.910 64.301 62.300 0.151 0.000 1.035 89 V CB -0.649 31.238 31.823 0.107 0.000 0.658 89 V HN 0.482 nan 8.190 nan 0.000 0.452 90 M N -0.153 119.509 119.600 0.105 0.000 2.175 90 M HA -0.072 4.408 4.480 0.000 0.000 0.264 90 M C 2.391 178.710 176.300 0.033 0.000 1.063 90 M CA 1.990 57.316 55.300 0.045 0.000 1.119 90 M CB -1.544 31.075 32.600 0.030 0.000 1.377 90 M HN 0.400 nan 8.290 nan 0.000 0.415 91 A N 0.434 123.294 122.820 0.066 0.000 1.877 91 A HA -0.126 4.194 4.320 0.000 0.000 0.216 91 A C 2.331 179.958 177.584 0.071 0.000 1.186 91 A CA 1.305 53.377 52.037 0.058 0.000 0.620 91 A CB -0.932 18.111 19.000 0.071 0.000 0.822 91 A HN 0.457 nan 8.150 nan 0.000 0.443 92 L N -1.025 120.276 121.223 0.131 0.000 2.046 92 L HA -0.256 4.084 4.340 0.000 0.000 0.208 92 L C 2.928 179.902 176.870 0.173 0.000 1.077 92 L CA 1.904 56.861 54.840 0.195 0.000 0.747 92 L CB -0.461 41.762 42.059 0.273 0.000 0.896 92 L HN 0.584 nan 8.230 nan 0.000 0.432 93 Q N -0.312 119.478 119.800 -0.017 0.000 2.079 93 Q HA -0.193 4.147 4.340 0.000 0.000 0.200 93 Q C 2.129 177.951 176.000 -0.298 0.000 0.974 93 Q CA 1.147 56.583 55.803 -0.611 0.000 0.840 93 Q CB 0.194 28.374 28.738 -0.931 0.000 0.898 93 Q HN 0.401 nan 8.270 nan 0.000 0.430 94 E N 0.054 120.172 120.200 -0.136 0.000 2.110 94 E HA -0.185 4.165 4.350 0.000 0.000 0.193 94 E C 1.798 178.385 176.600 -0.022 0.000 0.988 94 E CA 1.139 57.497 56.400 -0.071 0.000 0.804 94 E CB -0.120 29.561 29.700 -0.031 0.000 0.745 94 E HN 0.447 nan 8.360 nan 0.000 0.458 95 A N 0.927 123.752 122.820 0.009 0.000 1.897 95 A HA -0.085 4.235 4.320 0.000 0.000 0.215 95 A C 2.479 180.114 177.584 0.085 0.000 1.181 95 A CA 1.404 53.469 52.037 0.047 0.000 0.620 95 A CB -0.311 18.717 19.000 0.047 0.000 0.821 95 A HN 0.139 nan 8.150 nan 0.000 0.443 96 S N -0.019 115.730 115.700 0.083 0.000 2.368 96 S HA -0.153 4.317 4.470 0.000 0.000 0.225 96 S C 1.831 176.514 174.600 0.137 0.000 1.030 96 S CA 1.517 59.808 58.200 0.152 0.000 0.999 96 S CB -0.285 63.050 63.200 0.226 0.000 0.844 96 S HN 0.695 nan 8.310 nan 0.000 0.459 97 E N 1.255 121.467 120.200 0.019 0.000 2.107 97 E HA -0.013 4.337 4.350 0.000 0.000 0.191 97 E C 2.385 179.010 176.600 0.043 0.000 0.982 97 E CA 0.821 57.229 56.400 0.013 0.000 0.809 97 E CB -0.239 29.426 29.700 -0.059 0.000 0.756 97 E HN 0.492 nan 8.360 nan 0.000 0.459 98 A N 1.153 124.003 122.820 0.049 0.000 1.902 98 A HA -0.230 4.090 4.320 0.000 0.000 0.217 98 A C 2.059 179.686 177.584 0.072 0.000 1.181 98 A CA 1.456 53.525 52.037 0.053 0.000 0.623 98 A CB -0.772 18.260 19.000 0.054 0.000 0.818 98 A HN 0.404 nan 8.150 nan 0.000 0.443 99 Y N 0.504 120.801 120.300 -0.004 0.000 2.145 99 Y HA -0.169 4.381 4.550 0.000 0.000 0.286 99 Y C 1.953 177.831 175.900 -0.036 0.000 1.145 99 Y CA 1.861 59.953 58.100 -0.015 0.000 1.148 99 Y CB -0.420 38.034 38.460 -0.011 0.000 0.981 99 Y HN 0.206 nan 8.280 nan 0.000 0.507 100 L N -0.290 120.830 121.223 -0.171 0.000 2.017 100 L HA -0.182 4.158 4.340 0.000 0.000 0.208 100 L C 2.687 179.455 176.870 -0.170 0.000 1.073 100 L CA 1.591 56.255 54.840 -0.293 0.000 0.745 100 L CB -0.928 41.113 42.059 -0.030 0.000 0.894 100 L HN 0.388 nan 8.230 nan 0.000 0.432 101 V N -1.675 118.251 119.914 0.020 0.000 2.667 101 V HA -0.027 4.093 4.120 0.000 0.000 0.252 101 V C 2.167 178.281 176.094 0.034 0.000 1.065 101 V CA 1.739 64.116 62.300 0.129 0.000 1.083 101 V CB -0.874 31.006 31.823 0.095 0.000 0.692 101 V HN 0.375 nan 8.190 nan 0.000 0.468 102 G N 0.379 109.138 108.800 -0.068 0.000 2.408 102 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 102 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 102 G C 1.453 176.265 174.900 -0.146 0.000 1.150 102 G CA 1.109 46.161 45.100 -0.080 0.000 0.776 102 G HN 0.535 nan 8.290 nan 0.000 0.542 103 L N -0.430 120.596 121.223 -0.327 0.000 2.093 103 L HA 0.193 4.534 4.340 0.000 0.000 0.208 103 L C 2.379 179.093 176.870 -0.260 0.000 1.085 103 L CA 1.381 55.982 54.840 -0.398 0.000 0.755 103 L CB -0.578 41.059 42.059 -0.703 0.000 0.904 103 L HN 0.154 nan 8.230 nan 0.000 0.435 104 F N 0.393 120.261 119.950 -0.137 0.000 2.234 104 F HA -0.117 4.410 4.527 0.000 0.000 0.299 104 F C 2.403 178.166 175.800 -0.062 0.000 1.087 104 F CA 1.311 59.260 58.000 -0.086 0.000 1.340 104 F CB -0.532 38.423 39.000 -0.075 0.000 1.031 104 F HN 0.234 nan 8.300 nan 0.000 0.500 105 E N -0.117 120.151 120.200 0.114 0.000 2.072 105 E HA -0.193 4.157 4.350 0.000 0.000 0.191 105 E C 1.732 178.351 176.600 0.032 0.000 0.985 105 E CA 1.399 57.835 56.400 0.060 0.000 0.801 105 E CB -0.182 29.536 29.700 0.030 0.000 0.750 105 E HN 0.298 nan 8.360 nan 0.000 0.452 106 D N 0.082 120.481 120.400 -0.002 0.000 2.117 106 D HA -0.099 4.541 4.640 0.000 0.000 0.198 106 D C 1.971 178.269 176.300 -0.004 0.000 0.982 106 D CA 1.172 55.162 54.000 -0.017 0.000 0.828 106 D CB -0.463 40.309 40.800 -0.046 0.000 0.967 106 D HN 0.065 nan 8.370 nan 0.000 0.464 107 T N 0.645 115.203 114.554 0.007 0.000 2.720 107 T HA -0.175 4.175 4.350 0.000 0.000 0.268 107 T C 1.696 176.433 174.700 0.060 0.000 1.037 107 T CA 1.110 63.230 62.100 0.034 0.000 1.144 107 T CB -0.351 68.559 68.868 0.069 0.000 0.864 107 T HN 0.267 nan 8.240 nan 0.000 0.444 108 N N 0.535 119.281 118.700 0.077 0.000 2.149 108 N HA -0.061 4.679 4.740 0.000 0.000 0.188 108 N C 1.866 177.404 175.510 0.047 0.000 1.019 108 N CA 0.866 53.952 53.050 0.061 0.000 0.857 108 N CB -0.134 38.385 38.487 0.054 0.000 0.997 108 N HN 0.346 nan 8.380 nan 0.000 0.426 109 L N 0.261 121.506 121.223 0.036 0.000 2.141 109 L HA -0.164 4.176 4.340 0.000 0.000 0.209 109 L C 2.576 179.475 176.870 0.049 0.000 1.094 109 L CA 0.659 55.520 54.840 0.035 0.000 0.763 109 L CB -0.317 41.749 42.059 0.012 0.000 0.908 109 L HN 0.370 nan 8.230 nan 0.000 0.437 110 C N -0.394 118.925 119.300 0.033 0.000 2.440 110 C HA -0.076 4.384 4.460 0.000 0.000 0.278 110 C C 3.125 178.171 174.990 0.093 0.000 1.295 110 C CA 0.690 59.734 59.018 0.044 0.000 1.738 110 C CB -0.867 26.881 27.740 0.014 0.000 1.987 110 C HN 0.609 nan 8.230 nan 0.000 0.492 111 A N 0.530 123.392 122.820 0.069 0.000 1.873 111 A HA -0.099 4.221 4.320 0.000 0.000 0.215 111 A C 1.998 179.622 177.584 0.066 0.000 1.186 111 A CA 1.486 53.561 52.037 0.062 0.000 0.616 111 A CB -0.624 18.405 19.000 0.047 0.000 0.823 111 A HN 0.571 nan 8.150 nan 0.000 0.442 112 I N -1.142 119.468 120.570 0.067 0.000 2.335 112 I HA -0.288 3.882 4.170 0.000 0.000 0.251 112 I C 2.452 178.618 176.117 0.080 0.000 1.129 112 I CA 1.748 63.083 61.300 0.058 0.000 1.402 112 I CB -0.406 37.626 38.000 0.053 0.000 1.069 112 I HN 0.537 nan 8.210 nan 0.000 0.424 113 H N 1.244 120.318 119.070 0.006 0.000 2.353 113 H HA -0.065 4.491 4.556 0.000 0.000 0.300 113 H C 1.903 177.234 175.328 0.005 0.000 1.090 113 H CA 1.602 57.653 56.048 0.005 0.000 1.327 113 H CB 0.049 29.814 29.762 0.005 0.000 1.383 113 H HN 0.291 nan 8.280 nan 0.000 0.508 114 A N 0.316 123.166 122.820 0.049 0.000 2.310 114 A HA 0.129 4.449 4.320 0.000 0.000 0.230 114 A C 0.719 178.286 177.584 -0.029 0.000 1.294 114 A CA 0.188 52.214 52.037 -0.018 0.000 0.898 114 A CB -0.367 18.654 19.000 0.035 0.000 0.917 114 A HN 0.358 nan 8.150 nan 0.000 0.491 115 K N -0.749 119.629 120.400 -0.037 0.000 3.035 115 K HA -0.184 4.136 4.320 0.000 0.000 0.262 115 K C -0.108 176.487 176.600 -0.008 0.000 1.024 115 K CA 0.912 57.184 56.287 -0.026 0.000 0.748 115 K CB -1.348 31.128 32.500 -0.041 0.000 1.247 115 K HN 0.801 nan 8.250 nan 0.000 0.482 116 R N -1.179 119.324 120.500 0.005 0.000 2.832 116 R HA 0.499 4.840 4.340 0.000 0.000 0.271 116 R C 0.831 177.137 176.300 0.011 0.000 0.996 116 R CA -0.420 55.686 56.100 0.009 0.000 0.977 116 R CB 1.640 31.950 30.300 0.016 0.000 1.168 116 R HN -0.041 nan 8.270 nan 0.000 0.482 117 V N 0.580 120.497 119.914 0.006 0.000 3.604 117 V HA 0.170 4.290 4.120 0.000 0.000 0.277 117 V C -0.405 175.689 176.094 0.000 0.000 1.399 117 V CA 0.732 63.033 62.300 0.002 0.000 1.034 117 V CB 1.276 33.095 31.823 -0.006 0.000 0.824 117 V HN 0.799 nan 8.190 nan 0.000 0.439 118 T N 3.556 118.112 114.554 0.004 0.000 2.749 118 T HA 0.500 4.850 4.350 0.000 0.000 0.287 118 T C -0.050 174.661 174.700 0.017 0.000 0.970 118 T CA -0.059 62.044 62.100 0.004 0.000 0.980 118 T CB 0.982 69.851 68.868 0.002 0.000 0.924 118 T HN 0.367 nan 8.240 nan 0.000 0.456 119 I N 1.438 122.022 120.570 0.024 0.000 2.581 119 I HA 0.628 4.798 4.170 0.000 0.000 0.288 119 I C -0.232 175.915 176.117 0.050 0.000 1.047 119 I CA -0.574 60.755 61.300 0.049 0.000 1.374 119 I CB 0.560 38.611 38.000 0.085 0.000 1.423 119 I HN 0.476 nan 8.210 nan 0.000 0.549 120 M N 4.463 124.094 119.600 0.051 0.000 2.691 120 M HA 0.426 4.906 4.480 0.000 0.000 0.293 120 M C -2.024 174.303 176.300 0.044 0.000 1.259 120 M CA -1.458 53.867 55.300 0.043 0.000 0.827 120 M CB 1.936 34.555 32.600 0.031 0.000 1.753 120 M HN 0.237 nan 8.290 nan 0.000 0.465 121 P HA -0.217 nan 4.420 nan 0.000 0.216 121 P C 0.735 178.046 177.300 0.019 0.000 1.150 121 P CA 1.561 64.678 63.100 0.027 0.000 0.843 121 P CB -0.134 31.579 31.700 0.023 0.000 0.787 122 K N -0.911 119.501 120.400 0.020 0.000 2.209 122 K HA -0.146 4.174 4.320 0.000 0.000 0.204 122 K C 1.245 177.855 176.600 0.017 0.000 1.048 122 K CA 1.561 57.858 56.287 0.017 0.000 0.940 122 K CB -0.731 31.781 32.500 0.020 0.000 0.729 122 K HN 0.078 nan 8.250 nan 0.000 0.451 123 D N 1.590 122.004 120.400 0.024 0.000 2.117 123 D HA -0.058 4.583 4.640 0.000 0.000 0.198 123 D C 2.099 178.401 176.300 0.004 0.000 0.982 123 D CA 1.025 55.039 54.000 0.023 0.000 0.828 123 D CB -0.101 40.723 40.800 0.040 0.000 0.967 123 D HN 0.278 nan 8.370 nan 0.000 0.464 124 I N 1.034 121.603 120.570 -0.003 0.000 2.179 124 I HA -0.277 3.893 4.170 0.000 0.000 0.242 124 I C 2.395 178.490 176.117 -0.036 0.000 1.088 124 I CA 1.096 62.371 61.300 -0.041 0.000 1.357 124 I CB -0.279 37.688 38.000 -0.056 0.000 1.051 124 I HN -0.016 nan 8.210 nan 0.000 0.409 125 Q N 0.230 120.021 119.800 -0.016 0.000 2.124 125 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 125 Q C 2.238 178.232 176.000 -0.010 0.000 0.977 125 Q CA 1.314 57.111 55.803 -0.010 0.000 0.850 125 Q CB -0.231 28.507 28.738 -0.001 0.000 0.901 125 Q HN 0.396 nan 8.270 nan 0.000 0.429 126 L N 0.740 121.958 121.223 -0.009 0.000 2.027 126 L HA -0.048 4.292 4.340 0.000 0.000 0.206 126 L C 2.228 179.083 176.870 -0.024 0.000 1.074 126 L CA 1.961 56.793 54.840 -0.013 0.000 0.745 126 L CB -0.840 41.213 42.059 -0.010 0.000 0.898 126 L HN 0.113 nan 8.230 nan 0.000 0.433 127 A N -0.242 122.560 122.820 -0.030 0.000 1.892 127 A HA -0.268 4.052 4.320 0.000 0.000 0.218 127 A C 2.463 180.027 177.584 -0.033 0.000 1.188 127 A CA 2.118 54.131 52.037 -0.040 0.000 0.631 127 A CB -0.636 18.331 19.000 -0.055 0.000 0.822 127 A HN 0.517 nan 8.150 nan 0.000 0.447 128 R N -1.367 119.116 120.500 -0.029 0.000 2.092 128 R HA -0.037 4.303 4.340 0.000 0.000 0.231 128 R C 2.533 178.832 176.300 -0.001 0.000 1.119 128 R CA 0.988 57.082 56.100 -0.009 0.000 0.970 128 R CB -0.228 30.071 30.300 -0.002 0.000 0.864 128 R HN 0.361 nan 8.270 nan 0.000 0.440 129 R N 0.751 121.247 120.500 -0.007 0.000 2.070 129 R HA -0.094 4.247 4.340 0.000 0.000 0.233 129 R C 2.192 178.488 176.300 -0.006 0.000 1.137 129 R CA 1.480 57.578 56.100 -0.004 0.000 0.945 129 R CB -0.466 29.830 30.300 -0.006 0.000 0.845 129 R HN 0.264 nan 8.270 nan 0.000 0.430 130 I N 0.115 120.677 120.570 -0.014 0.000 2.614 130 I HA -0.215 3.955 4.170 0.000 0.000 0.258 130 I C 2.233 178.345 176.117 -0.009 0.000 1.189 130 I CA 0.998 62.288 61.300 -0.016 0.000 1.462 130 I CB -0.174 37.809 38.000 -0.028 0.000 1.092 130 I HN 0.102 nan 8.210 nan 0.000 0.442 131 R N 0.573 121.071 120.500 -0.005 0.000 2.236 131 R HA 0.031 4.371 4.340 0.000 0.000 0.208 131 R C 1.493 177.801 176.300 0.013 0.000 1.036 131 R CA 0.791 56.895 56.100 0.006 0.000 1.001 131 R CB 0.034 30.343 30.300 0.017 0.000 0.896 131 R HN 0.484 nan 8.270 nan 0.000 0.464 132 G N 0.698 109.503 108.800 0.009 0.000 2.157 132 G HA2 -0.271 3.689 3.960 0.000 0.000 0.239 132 G HA3 -0.271 3.689 3.960 0.000 0.000 0.239 132 G C 0.405 175.312 174.900 0.013 0.000 0.982 132 G CA 0.271 45.376 45.100 0.009 0.000 0.650 132 G HN 0.436 nan 8.290 nan 0.000 0.527 133 E N -0.432 119.781 120.200 0.022 0.000 2.478 133 E HA 0.156 4.506 4.350 0.000 0.000 0.194 133 E C 1.946 178.557 176.600 0.019 0.000 1.045 133 E CA 0.750 57.167 56.400 0.028 0.000 0.868 133 E CB 0.160 29.896 29.700 0.060 0.000 0.885 133 E HN 0.632 nan 8.360 nan 0.000 0.505 134 R N -0.311 120.196 120.500 0.012 0.000 2.361 134 R HA 0.197 4.537 4.340 0.000 0.000 0.233 134 R C 0.152 176.456 176.300 0.005 0.000 0.668 134 R CA 0.371 56.476 56.100 0.009 0.000 0.890 134 R CB -0.280 30.026 30.300 0.010 0.000 1.565 134 R HN 0.031 nan 8.270 nan 0.000 0.480 135 A N 0.000 122.823 122.820 0.004 0.000 2.254 135 A HA 0.000 4.320 4.320 0.000 0.000 0.244 135 A CA 0.000 52.038 52.037 0.002 0.000 0.836 135 A CB 0.000 19.001 19.000 0.001 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486