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 2bqq_1_A DATA FIRST_RESID 52 DATA SEQUENCE AKKVRFYRNG DRYFKGIVYA VSSDRFRSFD ALLADLTRSL SDNINLPQGV DATA SEQUENCE RYIYTIDGSR KIGSMDELEE GESYVCSSDN FFDDVEYTKN VNPNWS 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 52 A HA 0.000 nan 4.320 nan 0.000 0.244 52 A C 0.000 177.629 177.584 0.075 0.000 1.274 52 A CA 0.000 52.075 52.037 0.064 0.000 0.836 52 A CB 0.000 19.042 19.000 0.071 0.000 0.831 53 K N 1.569 122.026 120.400 0.094 0.000 2.379 53 K HA 0.331 4.652 4.320 0.000 0.000 0.284 53 K C -0.528 176.142 176.600 0.117 0.000 1.044 53 K CA 0.218 56.564 56.287 0.098 0.000 0.974 53 K CB 0.267 32.828 32.500 0.103 0.000 0.962 53 K HN 0.548 nan 8.250 nan 0.000 0.474 54 K N 3.539 123.995 120.400 0.093 0.000 2.159 54 K HA 0.354 4.674 4.320 0.000 0.000 0.266 54 K C -0.721 175.921 176.600 0.068 0.000 0.975 54 K CA -0.952 55.394 56.287 0.098 0.000 0.865 54 K CB 1.782 34.329 32.500 0.077 0.000 1.087 54 K HN 0.470 nan 8.250 nan 0.000 0.446 55 V N -0.520 119.422 119.914 0.047 0.000 3.159 55 V HA 0.601 4.721 4.120 0.000 0.000 0.308 55 V C -1.140 174.849 176.094 -0.175 0.000 1.190 55 V CA -1.247 61.014 62.300 -0.065 0.000 1.037 55 V CB 2.044 33.806 31.823 -0.103 0.000 1.060 55 V HN 0.851 nan 8.190 nan 0.000 0.437 56 R N 1.554 121.906 120.500 -0.247 0.000 2.445 56 R HA 0.695 5.036 4.340 0.000 0.000 0.308 56 R C -2.015 174.073 176.300 -0.353 0.000 0.961 56 R CA -0.521 55.447 56.100 -0.220 0.000 0.862 56 R CB 1.500 31.715 30.300 -0.142 0.000 1.144 56 R HN 0.722 nan 8.270 nan 0.000 0.447 57 F N 3.491 123.435 119.950 -0.011 0.000 2.482 57 F HA 0.435 4.962 4.527 0.000 0.000 0.331 57 F C -0.570 175.210 175.800 -0.033 0.000 1.115 57 F CA -0.452 57.562 58.000 0.024 0.000 0.955 57 F CB 1.236 40.197 39.000 -0.064 0.000 1.136 57 F HN 0.439 nan 8.300 nan 0.000 0.452 58 Y N 1.339 121.836 120.300 0.329 0.000 2.618 58 Y HA 0.685 5.235 4.550 0.000 0.000 0.326 58 Y C -0.001 176.060 175.900 0.268 0.000 1.168 58 Y CA -1.124 57.173 58.100 0.328 0.000 1.269 58 Y CB 1.396 39.918 38.460 0.103 0.000 1.388 58 Y HN 0.422 nan 8.280 nan 0.000 0.528 59 R N 0.849 121.629 120.500 0.466 0.000 2.599 59 R HA 0.439 4.779 4.340 0.000 0.000 0.295 59 R C -1.206 175.263 176.300 0.281 0.000 0.963 59 R CA -1.057 55.183 56.100 0.234 0.000 0.883 59 R CB 1.068 31.393 30.300 0.042 0.000 1.171 59 R HN 0.512 nan 8.270 nan 0.000 0.450 60 N N 1.376 120.183 118.700 0.179 0.000 2.359 60 N HA 0.047 4.787 4.740 0.000 0.000 0.261 60 N C 1.025 176.597 175.510 0.104 0.000 1.267 60 N CA 2.122 55.253 53.050 0.136 0.000 0.864 60 N CB 0.538 39.044 38.487 0.032 0.000 1.063 60 N HN 0.906 nan 8.380 nan 0.000 0.474 61 G N 2.491 111.328 108.800 0.060 0.000 2.168 61 G HA2 -0.266 3.694 3.960 0.000 0.000 0.263 61 G HA3 -0.266 3.694 3.960 0.000 0.000 0.263 61 G C -0.183 174.651 174.900 -0.110 0.000 0.977 61 G CA 0.359 45.395 45.100 -0.108 0.000 0.659 61 G HN 0.767 nan 8.290 nan 0.000 0.533 62 D N -0.092 120.312 120.400 0.007 0.000 2.428 62 D HA 0.424 5.064 4.640 0.000 0.000 0.221 62 D C 1.613 177.844 176.300 -0.115 0.000 1.123 62 D CA -0.715 53.299 54.000 0.023 0.000 0.869 62 D CB 0.292 41.208 40.800 0.193 0.000 1.032 62 D HN 0.348 nan 8.370 nan 0.000 0.506 63 R N 2.383 122.610 120.500 -0.455 0.000 2.280 63 R HA -0.082 4.259 4.340 0.000 0.000 0.207 63 R C 0.659 176.652 176.300 -0.512 0.000 1.043 63 R CA 1.071 56.784 56.100 -0.644 0.000 1.006 63 R CB 0.230 29.960 30.300 -0.951 0.000 0.885 63 R HN 0.499 nan 8.270 nan 0.000 0.467 64 Y N -1.669 118.687 120.300 0.093 0.000 2.522 64 Y HA 0.124 4.674 4.550 0.000 0.000 0.277 64 Y C 0.548 176.550 175.900 0.171 0.000 1.104 64 Y CA -1.082 57.077 58.100 0.099 0.000 1.260 64 Y CB -0.125 38.381 38.460 0.076 0.000 1.151 64 Y HN -0.127 nan 8.280 nan 0.000 0.539 65 F N 2.883 122.968 119.950 0.226 0.000 2.541 65 F HA 0.144 4.671 4.527 0.000 0.000 0.378 65 F C 0.977 176.926 175.800 0.249 0.000 1.068 65 F CA -0.357 57.763 58.000 0.200 0.000 1.199 65 F CB 0.655 39.766 39.000 0.186 0.000 1.091 65 F HN -0.101 nan 8.300 nan 0.000 0.555 66 K N 4.705 124.815 120.400 -0.482 0.000 2.458 66 K HA 0.324 4.644 4.320 0.000 0.000 0.194 66 K C 0.580 176.791 176.600 -0.648 0.000 1.024 66 K CA 0.403 56.517 56.287 -0.288 0.000 1.108 66 K CB -0.425 31.948 32.500 -0.212 0.000 0.846 66 K HN 0.968 nan 8.250 nan 0.000 0.518 67 G N 2.123 110.200 108.800 -1.205 0.000 2.690 67 G HA2 -0.159 3.801 3.960 0.000 0.000 0.686 67 G HA3 -0.159 3.801 3.960 0.000 0.000 0.686 67 G C -0.870 173.737 174.900 -0.489 0.000 1.277 67 G CA -0.557 43.960 45.100 -0.971 0.000 0.799 67 G HN 0.161 nan 8.290 nan 0.000 0.613 68 I N -1.091 119.453 120.570 -0.043 0.000 2.569 68 I HA 0.818 4.988 4.170 0.000 0.000 0.296 68 I C -0.081 176.168 176.117 0.221 0.000 1.028 68 I CA -1.424 59.960 61.300 0.141 0.000 1.082 68 I CB 1.456 39.662 38.000 0.344 0.000 1.264 68 I HN 0.595 nan 8.210 nan 0.000 0.429 69 V N 6.719 126.737 119.914 0.173 0.000 2.465 69 V HA 0.338 4.458 4.120 0.000 0.000 0.279 69 V C -0.621 175.654 176.094 0.302 0.000 1.045 69 V CA -0.220 62.192 62.300 0.187 0.000 0.938 69 V CB 0.798 32.670 31.823 0.083 0.000 0.986 69 V HN 0.663 nan 8.190 nan 0.000 0.467 70 Y N 2.132 122.540 120.300 0.179 0.000 2.377 70 Y HA 0.641 5.191 4.550 0.000 0.000 0.339 70 Y C 0.498 176.519 175.900 0.203 0.000 1.011 70 Y CA -0.761 57.490 58.100 0.252 0.000 1.093 70 Y CB 1.854 40.572 38.460 0.431 0.000 1.201 70 Y HN 0.682 nan 8.280 nan 0.000 0.455 71 A N 3.947 126.921 122.820 0.257 0.000 2.302 71 A HA 0.576 4.897 4.320 0.000 0.000 0.295 71 A C -1.013 176.793 177.584 0.369 0.000 1.235 71 A CA -0.429 51.741 52.037 0.221 0.000 0.876 71 A CB -0.190 18.874 19.000 0.107 0.000 1.133 71 A HN 0.505 nan 8.150 nan 0.000 0.533 72 V N 3.422 123.551 119.914 0.358 0.000 2.417 72 V HA 0.711 4.831 4.120 0.000 0.000 0.291 72 V C 0.215 176.486 176.094 0.296 0.000 1.024 72 V CA 0.208 62.776 62.300 0.445 0.000 0.861 72 V CB 1.047 33.071 31.823 0.335 0.000 0.985 72 V HN 1.192 nan 8.190 nan 0.000 0.436 73 S N 2.243 118.133 115.700 0.316 0.000 2.615 73 S HA 0.388 4.858 4.470 0.000 0.000 0.269 73 S C 0.540 175.251 174.600 0.184 0.000 1.161 73 S CA -0.101 58.209 58.200 0.184 0.000 0.817 73 S CB 1.612 64.872 63.200 0.099 0.000 1.131 73 S HN 0.441 nan 8.310 nan 0.000 0.467 74 S N 0.913 116.685 115.700 0.119 0.000 2.402 74 S HA -0.084 4.386 4.470 0.000 0.000 0.229 74 S C 1.093 175.722 174.600 0.048 0.000 1.021 74 S CA 1.365 59.623 58.200 0.097 0.000 0.974 74 S CB -0.640 62.601 63.200 0.067 0.000 0.800 74 S HN 0.763 nan 8.310 nan 0.000 0.484 75 D N 2.238 122.648 120.400 0.017 0.000 2.092 75 D HA -0.158 4.482 4.640 0.000 0.000 0.193 75 D C 2.173 178.420 176.300 -0.088 0.000 0.994 75 D CA 1.321 55.306 54.000 -0.025 0.000 0.828 75 D CB -0.293 40.491 40.800 -0.026 0.000 0.963 75 D HN 0.600 nan 8.370 nan 0.000 0.450 76 R N -0.453 119.952 120.500 -0.158 0.000 2.246 76 R HA 0.110 4.450 4.340 0.000 0.000 0.199 76 R C -0.010 175.845 176.300 -0.743 0.000 0.984 76 R CA 0.239 56.077 56.100 -0.436 0.000 1.015 76 R CB -0.017 29.954 30.300 -0.548 0.000 0.930 76 R HN 0.079 nan 8.270 nan 0.000 0.475 77 F N 1.960 121.934 119.950 0.041 0.000 2.612 77 F HA 0.394 4.921 4.527 0.000 0.000 0.332 77 F C 0.954 176.773 175.800 0.031 0.000 1.167 77 F CA -1.335 56.685 58.000 0.034 0.000 0.970 77 F CB 1.893 40.918 39.000 0.042 0.000 1.234 77 F HN -0.127 nan 8.300 nan 0.000 0.453 78 R N 0.334 120.926 120.500 0.152 0.000 2.280 78 R HA 0.155 4.496 4.340 0.000 0.000 0.207 78 R C 0.101 176.465 176.300 0.107 0.000 1.043 78 R CA 0.793 56.953 56.100 0.099 0.000 1.006 78 R CB -0.029 30.303 30.300 0.053 0.000 0.885 78 R HN 0.512 nan 8.270 nan 0.000 0.467 79 S N -1.941 113.839 115.700 0.134 0.000 2.596 79 S HA 0.214 4.684 4.470 0.000 0.000 0.270 79 S C -0.031 174.649 174.600 0.135 0.000 1.155 79 S CA -1.073 57.199 58.200 0.120 0.000 0.827 79 S CB 0.671 63.919 63.200 0.080 0.000 1.130 79 S HN 0.105 nan 8.310 nan 0.000 0.467 80 F N 1.348 121.277 119.950 -0.035 0.000 2.146 80 F HA -0.014 4.513 4.527 0.001 0.000 0.298 80 F C 1.764 177.489 175.800 -0.125 0.000 1.096 80 F CA 1.845 59.788 58.000 -0.095 0.000 1.275 80 F CB -0.071 38.870 39.000 -0.098 0.000 1.008 80 F HN 0.671 nan 8.300 nan 0.000 0.480 81 D N 0.570 120.946 120.400 -0.040 0.000 2.219 81 D HA -0.134 4.506 4.640 0.000 0.000 0.205 81 D C 2.283 178.502 176.300 -0.136 0.000 0.970 81 D CA 1.139 55.059 54.000 -0.133 0.000 0.851 81 D CB -0.371 40.401 40.800 -0.046 0.000 0.943 81 D HN 0.423 nan 8.370 nan 0.000 0.488 82 A N 1.011 123.798 122.820 -0.054 0.000 1.930 82 A HA -0.115 4.205 4.320 0.000 0.000 0.217 82 A C 2.158 179.725 177.584 -0.028 0.000 1.175 82 A CA 0.708 52.756 52.037 0.018 0.000 0.627 82 A CB -0.527 18.553 19.000 0.135 0.000 0.815 82 A HN 0.217 nan 8.150 nan 0.000 0.443 83 L N -0.008 121.061 121.223 -0.257 0.000 2.017 83 L HA -0.089 4.251 4.340 0.000 0.000 0.208 83 L C 2.212 178.700 176.870 -0.636 0.000 1.073 83 L CA 1.752 56.164 54.840 -0.713 0.000 0.745 83 L CB -0.500 40.969 42.059 -0.982 0.000 0.894 83 L HN 0.397 nan 8.230 nan 0.000 0.432 84 L N -0.550 120.299 121.223 -0.623 0.000 2.131 84 L HA -0.134 4.206 4.340 0.000 0.000 0.210 84 L C 2.653 179.320 176.870 -0.339 0.000 1.092 84 L CA 0.977 55.487 54.840 -0.550 0.000 0.759 84 L CB -1.087 40.652 42.059 -0.534 0.000 0.903 84 L HN 0.384 nan 8.230 nan 0.000 0.435 85 A N -0.388 122.293 122.820 -0.232 0.000 1.930 85 A HA -0.236 4.084 4.320 0.000 0.000 0.217 85 A C 2.171 179.704 177.584 -0.085 0.000 1.175 85 A CA 1.769 53.730 52.037 -0.127 0.000 0.627 85 A CB -0.462 18.496 19.000 -0.070 0.000 0.815 85 A HN 0.420 nan 8.150 nan 0.000 0.443 86 D N -0.035 120.328 120.400 -0.062 0.000 2.149 86 D HA -0.070 4.570 4.640 0.000 0.000 0.201 86 D C 1.910 178.214 176.300 0.007 0.000 0.972 86 D CA 0.975 55.013 54.000 0.063 0.000 0.835 86 D CB -0.007 40.969 40.800 0.292 0.000 0.966 86 D HN 0.436 nan 8.370 nan 0.000 0.476 87 L N 0.390 121.476 121.223 -0.228 0.000 2.093 87 L HA -0.126 4.214 4.340 0.000 0.000 0.208 87 L C 2.694 179.449 176.870 -0.192 0.000 1.085 87 L CA 1.024 55.662 54.840 -0.336 0.000 0.755 87 L CB -0.582 41.064 42.059 -0.689 0.000 0.904 87 L HN -0.010 nan 8.230 nan 0.000 0.435 88 T N -0.519 113.932 114.554 -0.173 0.000 2.684 88 T HA -0.206 4.144 4.350 0.000 0.000 0.267 88 T C 2.058 176.716 174.700 -0.070 0.000 1.036 88 T CA 1.396 63.425 62.100 -0.119 0.000 1.148 88 T CB -0.164 68.637 68.868 -0.111 0.000 0.863 88 T HN 0.283 nan 8.240 nan 0.000 0.436 89 R N 1.132 121.608 120.500 -0.039 0.000 2.081 89 R HA -0.077 4.263 4.340 0.000 0.000 0.235 89 R C 2.940 179.246 176.300 0.010 0.000 1.131 89 R CA 1.790 57.886 56.100 -0.007 0.000 0.960 89 R CB -0.347 29.963 30.300 0.017 0.000 0.856 89 R HN 0.492 nan 8.270 nan 0.000 0.436 90 S N 0.019 115.744 115.700 0.042 0.000 2.446 90 S HA 0.042 4.512 4.470 0.000 0.000 0.225 90 S C 1.860 176.470 174.600 0.016 0.000 1.016 90 S CA 0.527 58.776 58.200 0.082 0.000 0.943 90 S CB 0.016 63.343 63.200 0.212 0.000 0.786 90 S HN 0.194 nan 8.310 nan 0.000 0.508 91 L N 1.033 122.222 121.223 -0.057 0.000 2.470 91 L HA 0.278 4.618 4.340 0.000 0.000 0.219 91 L C 0.502 177.261 176.870 -0.185 0.000 1.071 91 L CA -0.083 54.656 54.840 -0.169 0.000 0.850 91 L CB -0.171 41.801 42.059 -0.144 0.000 1.040 91 L HN 0.135 nan 8.230 nan 0.000 0.475 92 S N 0.795 116.426 115.700 -0.115 0.000 2.564 92 S HA 0.288 4.758 4.470 0.000 0.000 0.278 92 S C -0.424 174.126 174.600 -0.082 0.000 1.333 92 S CA -0.539 57.605 58.200 -0.093 0.000 1.048 92 S CB 0.932 64.093 63.200 -0.065 0.000 0.900 92 S HN 0.351 nan 8.310 nan 0.000 0.505 93 D N 0.136 120.494 120.400 -0.070 0.000 3.009 93 D HA 0.173 4.813 4.640 0.000 0.000 0.318 93 D C 0.508 176.790 176.300 -0.030 0.000 1.273 93 D CA -0.709 53.262 54.000 -0.048 0.000 1.001 93 D CB -0.473 40.295 40.800 -0.054 0.000 1.411 93 D HN 0.368 nan 8.370 nan 0.000 0.577 94 N N -0.306 118.383 118.700 -0.018 0.000 2.381 94 N HA -0.101 4.639 4.740 0.000 0.000 0.182 94 N C 0.897 176.404 175.510 -0.006 0.000 1.025 94 N CA 1.056 54.101 53.050 -0.009 0.000 0.888 94 N CB -0.071 38.413 38.487 -0.004 0.000 0.965 94 N HN 0.407 nan 8.380 nan 0.000 0.438 95 I N -0.669 119.896 120.570 -0.007 0.000 4.288 95 I HA 0.205 4.375 4.170 0.000 0.000 0.331 95 I C -0.393 175.723 176.117 -0.001 0.000 1.322 95 I CA 0.008 61.309 61.300 0.003 0.000 1.149 95 I CB -0.339 37.669 38.000 0.014 0.000 1.112 95 I HN 0.057 nan 8.210 nan 0.000 0.403 96 N N 1.703 120.390 118.700 -0.021 0.000 2.314 96 N HA 0.489 5.229 4.740 0.000 0.000 0.294 96 N C -0.395 175.093 175.510 -0.037 0.000 1.029 96 N CA -0.499 52.533 53.050 -0.030 0.000 0.845 96 N CB 3.055 41.504 38.487 -0.064 0.000 1.321 96 N HN -0.024 nan 8.380 nan 0.000 0.481 97 L N 1.021 122.228 121.223 -0.026 0.000 3.386 97 L HA -0.118 4.222 4.340 0.000 0.000 0.686 97 L C -1.573 175.283 176.870 -0.024 0.000 1.220 97 L CA -0.464 54.359 54.840 -0.029 0.000 1.165 97 L CB -0.899 41.131 42.059 -0.048 0.000 1.730 97 L HN 0.458 nan 8.230 nan 0.000 0.889 98 P HA -0.149 nan 4.420 nan 0.000 0.225 98 P C 0.690 177.985 177.300 -0.008 0.000 1.148 98 P CA 1.358 64.455 63.100 -0.004 0.000 0.779 98 P CB 0.270 31.976 31.700 0.010 0.000 0.780 99 Q N -0.480 119.314 119.800 -0.012 0.000 2.155 99 Q HA 0.458 4.798 4.340 0.000 0.000 0.273 99 Q C 0.821 176.797 176.000 -0.040 0.000 0.857 99 Q CA 0.159 55.952 55.803 -0.018 0.000 1.116 99 Q CB 0.558 29.294 28.738 -0.004 0.000 1.209 99 Q HN 0.146 nan 8.270 nan 0.000 0.460 100 G N -0.059 108.713 108.800 -0.048 0.000 2.692 100 G HA2 -0.269 3.691 3.960 0.000 0.000 0.248 100 G HA3 -0.269 3.691 3.960 0.000 0.000 0.248 100 G C -0.435 174.412 174.900 -0.088 0.000 1.340 100 G CA -0.508 44.548 45.100 -0.073 0.000 0.896 100 G HN 0.198 nan 8.290 nan 0.000 0.570 101 V N 1.510 121.344 119.914 -0.133 0.000 2.389 101 V HA 0.417 4.537 4.120 0.000 0.000 0.264 101 V C 1.416 177.385 176.094 -0.209 0.000 1.049 101 V CA 0.699 62.900 62.300 -0.165 0.000 0.932 101 V CB 0.976 32.650 31.823 -0.247 0.000 1.011 101 V HN 0.738 nan 8.190 nan 0.000 0.475 102 R N 2.865 123.249 120.500 -0.194 0.000 2.394 102 R HA 0.301 4.641 4.340 0.000 0.000 0.220 102 R C -0.733 175.185 176.300 -0.635 0.000 0.887 102 R CA 0.180 56.041 56.100 -0.398 0.000 1.034 102 R CB 0.748 30.793 30.300 -0.425 0.000 1.179 102 R HN 0.621 nan 8.270 nan 0.000 0.561 103 Y N 0.004 120.259 120.300 -0.076 0.000 2.534 103 Y HA 0.511 5.062 4.550 0.000 0.000 0.345 103 Y C -0.461 175.389 175.900 -0.083 0.000 1.031 103 Y CA -0.979 57.060 58.100 -0.102 0.000 1.022 103 Y CB 2.140 40.514 38.460 -0.143 0.000 1.292 103 Y HN -0.223 nan 8.280 nan 0.000 0.459 104 I N 2.947 123.544 120.570 0.045 0.000 2.466 104 I HA 0.371 4.541 4.170 0.000 0.000 0.289 104 I C -1.372 174.765 176.117 0.035 0.000 1.026 104 I CA -0.825 60.543 61.300 0.114 0.000 1.078 104 I CB 1.645 39.727 38.000 0.138 0.000 1.249 104 I HN 0.535 nan 8.210 nan 0.000 0.429 105 Y N 2.656 123.113 120.300 0.261 0.000 2.528 105 Y HA 0.375 4.925 4.550 -0.000 0.000 0.335 105 Y C 1.008 177.051 175.900 0.238 0.000 1.093 105 Y CA -0.656 57.563 58.100 0.199 0.000 1.134 105 Y CB 1.869 40.439 38.460 0.183 0.000 1.253 105 Y HN 0.566 nan 8.280 nan 0.000 0.478 106 T N -1.124 113.605 114.554 0.291 0.000 2.855 106 T HA -0.002 4.349 4.350 0.000 0.000 0.314 106 T C 1.097 175.758 174.700 -0.066 0.000 1.077 106 T CA -0.400 61.765 62.100 0.108 0.000 1.095 106 T CB 0.571 69.454 68.868 0.025 0.000 0.987 106 T HN 0.624 nan 8.240 nan 0.000 0.546 107 I N 1.360 121.826 120.570 -0.173 0.000 2.335 107 I HA -0.120 4.050 4.170 0.000 0.000 0.251 107 I C 1.743 177.788 176.117 -0.121 0.000 1.129 107 I CA 1.565 62.769 61.300 -0.159 0.000 1.402 107 I CB -0.491 37.392 38.000 -0.195 0.000 1.069 107 I HN 0.892 nan 8.210 nan 0.000 0.424 108 D N -0.747 119.513 120.400 -0.233 0.000 2.342 108 D HA 0.147 4.788 4.640 0.000 0.000 0.221 108 D C 1.547 177.356 176.300 -0.819 0.000 1.101 108 D CA 0.518 54.342 54.000 -0.294 0.000 0.837 108 D CB -0.658 40.057 40.800 -0.141 0.000 0.938 108 D HN 0.333 nan 8.370 nan 0.000 0.508 109 G N 1.014 108.991 108.800 -1.371 0.000 2.233 109 G HA2 -0.392 3.569 3.960 0.000 0.000 0.270 109 G HA3 -0.392 3.569 3.960 0.000 0.000 0.270 109 G C 1.141 175.754 174.900 -0.479 0.000 1.011 109 G CA 1.066 45.255 45.100 -1.518 0.000 0.762 109 G HN 0.618 nan 8.290 nan 0.000 0.511 110 S N -0.693 114.853 115.700 -0.257 0.000 2.406 110 S HA 0.162 4.633 4.470 0.000 0.000 0.228 110 S C 1.137 175.736 174.600 -0.002 0.000 1.020 110 S CA 1.275 59.419 58.200 -0.094 0.000 0.965 110 S CB 0.020 63.176 63.200 -0.073 0.000 0.798 110 S HN 1.407 nan 8.310 nan 0.000 0.488 111 R N -0.597 119.930 120.500 0.045 0.000 2.733 111 R HA 0.569 4.909 4.340 0.000 0.000 0.272 111 R C -1.934 174.413 176.300 0.079 0.000 1.029 111 R CA -1.135 55.008 56.100 0.072 0.000 0.888 111 R CB 0.910 31.227 30.300 0.029 0.000 1.251 111 R HN -0.083 nan 8.270 nan 0.000 0.464 112 K N 0.743 121.121 120.400 -0.037 0.000 2.110 112 K HA 0.435 4.755 4.320 0.000 0.000 0.263 112 K C -0.401 176.161 176.600 -0.063 0.000 0.975 112 K CA -0.834 55.352 56.287 -0.169 0.000 0.895 112 K CB 1.115 33.473 32.500 -0.236 0.000 1.060 112 K HN 0.308 nan 8.250 nan 0.000 0.448 113 I N 2.089 122.636 120.570 -0.039 0.000 2.321 113 I HA 0.156 4.326 4.170 0.000 0.000 0.291 113 I C 1.084 177.112 176.117 -0.149 0.000 0.998 113 I CA 0.123 61.390 61.300 -0.055 0.000 1.227 113 I CB 1.069 39.053 38.000 -0.027 0.000 1.368 113 I HN 0.913 nan 8.210 nan 0.000 0.466 114 G N 4.226 112.802 108.800 -0.374 0.000 3.044 114 G HA2 0.189 4.149 3.960 0.000 0.000 0.223 114 G HA3 0.189 4.149 3.960 0.000 0.000 0.223 114 G C 0.250 174.360 174.900 -1.315 0.000 1.123 114 G CA 0.223 44.911 45.100 -0.687 0.000 0.765 114 G HN 0.618 nan 8.290 nan 0.000 0.546 115 S N -1.463 113.603 115.700 -1.057 0.000 2.570 115 S HA 0.451 4.921 4.470 0.000 0.000 0.270 115 S C 0.851 175.290 174.600 -0.269 0.000 1.149 115 S CA -0.679 57.054 58.200 -0.778 0.000 0.837 115 S CB 1.426 64.408 63.200 -0.364 0.000 1.124 115 S HN -0.085 nan 8.310 nan 0.000 0.465 116 M N 0.951 120.571 119.600 0.034 0.000 2.213 116 M HA -0.088 4.392 4.480 0.000 0.000 0.263 116 M C 0.651 176.970 176.300 0.031 0.000 1.062 116 M CA 1.475 56.847 55.300 0.121 0.000 1.105 116 M CB -0.666 32.035 32.600 0.169 0.000 1.385 116 M HN 0.684 nan 8.290 nan 0.000 0.417 117 D N 0.424 120.819 120.400 -0.009 0.000 2.264 117 D HA -0.111 4.530 4.640 0.000 0.000 0.208 117 D C 1.591 177.880 176.300 -0.017 0.000 0.966 117 D CA 1.001 54.997 54.000 -0.007 0.000 0.864 117 D CB -0.145 40.645 40.800 -0.015 0.000 0.933 117 D HN 0.469 nan 8.370 nan 0.000 0.499 118 E N -0.225 119.944 120.200 -0.051 0.000 2.285 118 E HA 0.032 4.382 4.350 0.000 0.000 0.194 118 E C 0.422 177.008 176.600 -0.024 0.000 0.997 118 E CA -0.056 56.319 56.400 -0.041 0.000 0.845 118 E CB 0.258 29.911 29.700 -0.079 0.000 0.782 118 E HN 0.258 nan 8.360 nan 0.000 0.491 119 L N 2.610 123.790 121.223 -0.072 0.000 2.513 119 L HA 0.022 4.362 4.340 0.000 0.000 0.272 119 L C 0.351 177.267 176.870 0.076 0.000 1.187 119 L CA 0.267 55.035 54.840 -0.121 0.000 0.895 119 L CB 0.265 42.241 42.059 -0.138 0.000 1.147 119 L HN -0.010 nan 8.230 nan 0.000 0.483 120 E N 2.721 123.069 120.200 0.246 0.000 2.171 120 E HA 0.153 4.503 4.350 0.000 0.000 0.271 120 E C -0.522 176.170 176.600 0.152 0.000 0.916 120 E CA -0.929 55.576 56.400 0.174 0.000 0.774 120 E CB 1.857 31.648 29.700 0.151 0.000 1.128 120 E HN 0.368 nan 8.360 nan 0.000 0.403 121 E N 0.781 121.037 120.200 0.093 0.000 2.694 121 E HA 0.063 4.414 4.350 0.000 0.000 0.250 121 E C 0.945 177.575 176.600 0.050 0.000 0.963 121 E CA 1.363 57.804 56.400 0.069 0.000 0.949 121 E CB -0.197 29.535 29.700 0.054 0.000 0.911 121 E HN 0.728 nan 8.360 nan 0.000 0.500 122 G N 3.487 112.311 108.800 0.040 0.000 2.179 122 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 122 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 122 G C 0.057 174.946 174.900 -0.019 0.000 0.977 122 G CA 0.381 45.489 45.100 0.013 0.000 0.641 122 G HN 0.574 nan 8.290 nan 0.000 0.533 123 E N 0.198 120.377 120.200 -0.035 0.000 2.280 123 E HA 0.645 4.995 4.350 0.000 0.000 0.261 123 E C -0.222 176.200 176.600 -0.297 0.000 1.088 123 E CA -0.328 55.963 56.400 -0.182 0.000 0.915 123 E CB 1.210 30.753 29.700 -0.261 0.000 1.141 123 E HN 0.174 nan 8.360 nan 0.000 0.433 124 S N 0.161 115.599 115.700 -0.437 0.000 2.578 124 S HA 0.566 5.036 4.470 0.000 0.000 0.301 124 S C -1.250 172.969 174.600 -0.634 0.000 1.091 124 S CA -0.638 57.388 58.200 -0.291 0.000 1.032 124 S CB 0.515 63.762 63.200 0.079 0.000 1.064 124 S HN 0.319 nan 8.310 nan 0.000 0.508 125 Y N -0.353 119.969 120.300 0.035 0.000 2.562 125 Y HA 0.533 5.083 4.550 0.000 0.000 0.345 125 Y C -0.671 175.379 175.900 0.250 0.000 1.045 125 Y CA -1.024 57.143 58.100 0.113 0.000 1.028 125 Y CB 1.487 40.013 38.460 0.108 0.000 1.297 125 Y HN 0.333 nan 8.280 nan 0.000 0.463 126 V N 1.987 122.137 119.914 0.394 0.000 2.378 126 V HA 0.351 4.471 4.120 0.000 0.000 0.288 126 V C -0.507 175.808 176.094 0.367 0.000 1.016 126 V CA -0.874 61.596 62.300 0.284 0.000 0.840 126 V CB 1.049 32.937 31.823 0.108 0.000 0.994 126 V HN 0.873 nan 8.190 nan 0.000 0.431 127 C N 3.606 123.071 119.300 0.276 0.000 2.401 127 C HA 0.755 5.215 4.460 0.000 0.000 0.365 127 C C 0.761 175.845 174.990 0.158 0.000 1.250 127 C CA -0.051 59.065 59.018 0.163 0.000 2.131 127 C CB 0.980 28.727 27.740 0.012 0.000 2.445 127 C HN 0.905 nan 8.230 nan 0.000 0.550 128 S N 0.819 116.616 115.700 0.162 0.000 2.546 128 S HA 0.370 4.840 4.470 0.000 0.000 0.274 128 S C 0.520 175.191 174.600 0.118 0.000 1.121 128 S CA -0.446 57.842 58.200 0.147 0.000 0.887 128 S CB 1.727 65.098 63.200 0.284 0.000 1.094 128 S HN 0.745 nan 8.310 nan 0.000 0.474 129 S N 1.942 117.668 115.700 0.044 0.000 2.470 129 S HA 0.064 4.534 4.470 0.000 0.000 0.225 129 S C 0.084 174.760 174.600 0.127 0.000 1.006 129 S CA 0.715 58.946 58.200 0.052 0.000 0.934 129 S CB -0.360 62.840 63.200 -0.000 0.000 0.778 129 S HN 0.890 nan 8.310 nan 0.000 0.517 130 D N 0.155 120.535 120.400 -0.034 0.000 2.228 130 D HA 0.277 4.917 4.640 0.000 0.000 0.247 130 D C -0.241 175.812 176.300 -0.412 0.000 0.995 130 D CA -0.820 53.002 54.000 -0.298 0.000 0.903 130 D CB 0.330 40.575 40.800 -0.924 0.000 1.205 130 D HN -0.217 nan 8.370 nan 0.000 0.459 131 N N 0.357 118.735 118.700 -0.537 0.000 2.652 131 N HA 0.166 4.906 4.740 0.000 0.000 0.259 131 N C -1.622 173.872 175.510 -0.027 0.000 1.240 131 N CA -0.475 52.202 53.050 -0.621 0.000 0.951 131 N CB -0.726 37.463 38.487 -0.497 0.000 1.281 131 N HN 0.459 nan 8.380 nan 0.000 0.507 132 F N -2.480 117.500 119.950 0.050 0.000 2.654 132 F HA 0.490 5.017 4.527 0.000 0.000 0.308 132 F C -1.444 174.283 175.800 -0.123 0.000 1.108 132 F CA -1.722 56.286 58.000 0.015 0.000 0.957 132 F CB 0.683 39.676 39.000 -0.011 0.000 1.309 132 F HN -0.167 nan 8.300 nan 0.000 0.446 133 F N 2.365 122.177 119.950 -0.230 0.000 2.436 133 F HA 0.528 5.055 4.527 0.000 0.000 0.340 133 F C -0.736 175.033 175.800 -0.052 0.000 1.113 133 F CA -0.584 57.130 58.000 -0.476 0.000 1.022 133 F CB 1.024 39.585 39.000 -0.732 0.000 1.128 133 F HN 0.466 nan 8.300 nan 0.000 0.466 134 D N 4.671 124.671 120.400 -0.666 0.000 2.347 134 D HA 0.083 4.723 4.640 0.000 0.000 0.235 134 D C -0.569 175.226 176.300 -0.842 0.000 1.149 134 D CA 0.114 53.826 54.000 -0.479 0.000 0.850 134 D CB 1.002 41.650 40.800 -0.254 0.000 1.061 134 D HN 0.462 nan 8.370 nan 0.000 0.487 135 D N 2.477 122.634 120.400 -0.405 0.000 2.801 135 D HA 0.052 4.692 4.640 0.000 0.000 0.232 135 D C -0.061 176.133 176.300 -0.177 0.000 1.128 135 D CA -0.361 53.568 54.000 -0.118 0.000 1.003 135 D CB -0.137 40.751 40.800 0.147 0.000 1.110 135 D HN 0.144 nan 8.370 nan 0.000 0.477 136 V N -1.221 118.449 119.914 -0.406 0.000 3.109 136 V HA 0.454 4.574 4.120 0.000 0.000 0.317 136 V C 0.478 176.248 176.094 -0.539 0.000 1.074 136 V CA -0.912 61.088 62.300 -0.501 0.000 1.033 136 V CB 1.425 32.859 31.823 -0.648 0.000 1.111 136 V HN 0.070 nan 8.190 nan 0.000 0.458 137 E N 1.646 121.594 120.200 -0.420 0.000 1.881 137 E HA 0.197 4.547 4.350 0.000 0.000 0.264 137 E C -1.196 175.156 176.600 -0.413 0.000 1.243 137 E CA 0.063 56.276 56.400 -0.311 0.000 0.965 137 E CB -0.111 29.468 29.700 -0.201 0.000 1.055 137 E HN 0.659 nan 8.360 nan 0.000 0.412 138 Y N 1.405 121.575 120.300 -0.217 0.000 2.480 138 Y HA 0.023 4.573 4.550 0.000 0.000 0.338 138 Y C 1.379 177.140 175.900 -0.230 0.000 1.220 138 Y CA 0.011 57.911 58.100 -0.333 0.000 1.430 138 Y CB 0.695 38.738 38.460 -0.694 0.000 1.311 138 Y HN 0.282 nan 8.280 nan 0.000 0.575 139 T N -0.067 114.513 114.554 0.043 0.000 2.906 139 T HA 0.788 5.138 4.350 0.000 0.000 0.295 139 T C -1.040 173.773 174.700 0.188 0.000 1.075 139 T CA -1.325 60.823 62.100 0.080 0.000 1.005 139 T CB 2.381 71.275 68.868 0.043 0.000 1.136 139 T HN 0.661 nan 8.240 nan 0.000 0.498 140 K N 0.730 121.197 120.400 0.113 0.000 2.480 140 K HA 0.486 4.806 4.320 0.000 0.000 0.258 140 K C -0.697 175.926 176.600 0.038 0.000 0.990 140 K CA -1.072 55.273 56.287 0.097 0.000 0.857 140 K CB 1.659 34.226 32.500 0.110 0.000 1.384 140 K HN 0.623 nan 8.250 nan 0.000 0.446 141 N N 1.087 119.795 118.700 0.013 0.000 2.492 141 N HA -0.015 4.725 4.740 0.000 0.000 0.260 141 N C 0.489 176.015 175.510 0.027 0.000 1.215 141 N CA 0.085 53.133 53.050 -0.003 0.000 0.923 141 N CB 1.155 39.637 38.487 -0.009 0.000 1.092 141 N HN 0.572 nan 8.380 nan 0.000 0.448 142 V N 0.114 120.045 119.914 0.027 0.000 3.604 142 V HA 0.222 4.342 4.120 0.000 0.000 0.277 142 V C 0.628 176.762 176.094 0.067 0.000 1.399 142 V CA -0.347 61.979 62.300 0.043 0.000 1.034 142 V CB -0.360 31.481 31.823 0.031 0.000 0.824 142 V HN 0.571 nan 8.190 nan 0.000 0.439 143 N N 3.425 122.181 118.700 0.092 0.000 2.427 143 N HA 0.203 4.943 4.740 0.000 0.000 0.269 143 N C -1.210 174.413 175.510 0.189 0.000 1.235 143 N CA -1.725 51.421 53.050 0.160 0.000 0.934 143 N CB 1.490 40.116 38.487 0.231 0.000 1.121 143 N HN 0.232 nan 8.380 nan 0.000 0.480 144 P HA -0.094 nan 4.420 nan 0.000 0.223 144 P C 0.359 177.708 177.300 0.081 0.000 1.144 144 P CA 0.896 64.051 63.100 0.092 0.000 0.783 144 P CB 0.349 32.081 31.700 0.055 0.000 0.771 145 N N -1.461 117.295 118.700 0.094 0.000 2.520 145 N HA -0.132 4.608 4.740 0.000 0.000 0.185 145 N C 0.842 176.233 175.510 -0.198 0.000 1.068 145 N CA 0.966 53.979 53.050 -0.062 0.000 0.911 145 N CB -0.443 37.975 38.487 -0.115 0.000 0.961 145 N HN 0.412 nan 8.380 nan 0.000 0.446 146 W N -0.263 121.040 121.300 0.004 0.000 2.871 146 W HA 0.367 5.027 4.660 0.000 0.000 0.340 146 W C 0.396 176.916 176.519 0.001 0.000 1.058 146 W CA -0.195 57.152 57.345 0.003 0.000 1.633 146 W CB 0.462 29.924 29.460 0.003 0.000 1.067 146 W HN -0.261 nan 8.180 nan 0.000 0.554 147 S N 0.000 115.808 115.700 0.180 0.000 2.498 147 S HA 0.000 4.470 4.470 0.000 0.000 0.327 147 S CA 0.000 58.266 58.200 0.110 0.000 1.107 147 S CB 0.000 63.260 63.200 0.099 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517