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 2f41_1_C DATA FIRST_RESID 73 DATA SEQUENCE EVIGEIIDLE LDDQAISILE IKQEHVXXXX XXARGHHLFA QANSLAVAVI DATA SEQUENCE XXXLALTASA DIRFTRQVKQ GERVVAKAKV TAVEKEKGRT VVEVNSYVGE DATA SEQUENCE EIVFSGRFDM YR 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 73 E HA 0.000 nan 4.350 nan 0.000 0.291 73 E C 0.000 176.587 176.600 -0.022 0.000 1.382 73 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 73 E CB 0.000 nan 29.700 nan 0.000 0.812 74 V N 1.749 121.648 119.914 -0.025 0.000 3.012 74 V HA 0.667 4.787 4.120 0.000 0.000 0.307 74 V C -0.728 175.346 176.094 -0.033 0.000 1.166 74 V CA -0.950 61.325 62.300 -0.042 0.000 0.974 74 V CB 1.938 33.729 31.823 -0.054 0.000 1.040 74 V HN 0.793 nan 8.190 nan 0.000 0.428 75 I N 3.670 124.214 120.570 -0.044 0.000 2.441 75 I HA 0.684 4.854 4.170 0.000 0.000 0.287 75 I C 0.850 176.935 176.117 -0.054 0.000 1.049 75 I CA 1.251 62.533 61.300 -0.031 0.000 1.381 75 I CB 0.607 38.597 38.000 -0.018 0.000 1.409 75 I HN 0.998 nan 8.210 nan 0.000 0.523 76 G N 3.780 112.555 108.800 -0.040 0.000 2.814 76 G HA2 0.164 4.125 3.960 0.000 0.000 0.677 76 G HA3 0.164 4.125 3.960 0.000 0.000 0.677 76 G C -0.350 174.530 174.900 -0.033 0.000 1.429 76 G CA -0.311 44.762 45.100 -0.045 0.000 0.868 76 G HN 0.933 nan 8.290 nan 0.000 0.553 77 E N 0.850 121.034 120.200 -0.027 0.000 2.229 77 E HA 0.577 4.927 4.350 0.000 0.000 0.283 77 E C 0.993 177.576 176.600 -0.028 0.000 1.030 77 E CA -0.498 55.889 56.400 -0.022 0.000 0.836 77 E CB 0.683 30.374 29.700 -0.015 0.000 1.068 77 E HN 0.856 nan 8.360 nan 0.000 0.401 78 I N 3.062 123.615 120.570 -0.028 0.000 2.618 78 I HA -0.043 4.128 4.170 0.000 0.000 0.284 78 I C 0.605 176.709 176.117 -0.023 0.000 1.146 78 I CA 0.131 61.413 61.300 -0.030 0.000 1.425 78 I CB 0.745 38.727 38.000 -0.030 0.000 1.383 78 I HN 0.632 nan 8.210 nan 0.000 0.562 79 I N 3.635 124.192 120.570 -0.022 0.000 3.445 79 I HA 0.094 4.265 4.170 0.000 0.000 0.288 79 I C 0.923 177.030 176.117 -0.017 0.000 1.198 79 I CA 0.809 62.098 61.300 -0.018 0.000 1.417 79 I CB -0.384 37.606 38.000 -0.017 0.000 1.205 79 I HN 0.660 nan 8.210 nan 0.000 0.448 80 D N 0.560 120.949 120.400 -0.019 0.000 2.753 80 D HA 0.607 5.247 4.640 0.000 0.000 0.224 80 D C -1.193 175.095 176.300 -0.020 0.000 1.213 80 D CA -0.343 53.646 54.000 -0.018 0.000 0.833 80 D CB 2.537 43.327 40.800 -0.016 0.000 1.607 80 D HN -0.038 nan 8.370 nan 0.000 0.463 81 L N 0.084 121.296 121.223 -0.019 0.000 2.555 81 L HA 0.667 5.007 4.340 0.000 0.000 0.264 81 L C -0.176 176.685 176.870 -0.016 0.000 0.972 81 L CA -0.420 54.407 54.840 -0.020 0.000 0.876 81 L CB 1.627 43.672 42.059 -0.023 0.000 1.216 81 L HN 0.767 nan 8.230 nan 0.000 0.415 82 E N 5.683 125.874 120.200 -0.015 0.000 2.070 82 E HA 0.504 4.854 4.350 0.000 0.000 0.261 82 E C -0.420 176.172 176.600 -0.013 0.000 0.926 82 E CA -0.499 55.894 56.400 -0.012 0.000 0.760 82 E CB 0.689 30.383 29.700 -0.009 0.000 1.133 82 E HN 0.763 nan 8.360 nan 0.000 0.420 83 L N 1.333 122.548 121.223 -0.013 0.000 2.529 83 L HA 0.249 4.589 4.340 0.000 0.000 0.287 83 L C 1.833 178.697 176.870 -0.010 0.000 1.241 83 L CA 1.702 56.533 54.840 -0.014 0.000 0.857 83 L CB 0.206 42.258 42.059 -0.012 0.000 1.113 83 L HN 0.963 nan 8.230 nan 0.000 0.504 84 D N 0.443 120.837 120.400 -0.011 0.000 2.964 84 D HA -0.291 4.349 4.640 0.000 0.000 0.226 84 D C 0.474 176.771 176.300 -0.004 0.000 1.187 84 D CA 1.761 55.756 54.000 -0.007 0.000 0.787 84 D CB -2.012 38.786 40.800 -0.003 0.000 1.085 84 D HN 0.938 nan 8.370 nan 0.000 0.413 85 D N -2.671 117.725 120.400 -0.006 0.000 3.136 85 D HA 0.673 5.313 4.640 0.000 0.000 0.254 85 D C 1.360 177.658 176.300 -0.003 0.000 1.563 85 D CA 1.984 55.982 54.000 -0.003 0.000 1.225 85 D CB -0.341 40.457 40.800 -0.003 0.000 1.079 85 D HN 1.708 nan 8.370 nan 0.000 0.314 86 Q N -1.546 118.250 119.800 -0.007 0.000 2.421 86 Q HA 0.851 5.192 4.340 0.000 0.000 0.280 86 Q C -1.027 174.964 176.000 -0.015 0.000 1.085 86 Q CA -0.434 55.365 55.803 -0.006 0.000 0.807 86 Q CB 1.959 30.696 28.738 -0.003 0.000 1.405 86 Q HN 1.936 nan 8.270 nan 0.000 0.419 87 A N 0.697 123.506 122.820 -0.018 0.000 2.594 87 A HA 0.900 5.221 4.320 0.000 0.000 0.295 87 A C -1.443 176.128 177.584 -0.022 0.000 1.071 87 A CA -0.451 51.570 52.037 -0.026 0.000 0.685 87 A CB 1.237 20.211 19.000 -0.042 0.000 1.285 87 A HN 1.026 nan 8.150 nan 0.000 0.405 88 I N 1.554 122.111 120.570 -0.022 0.000 2.533 88 I HA 0.563 4.733 4.170 0.000 0.000 0.290 88 I C 0.089 176.191 176.117 -0.025 0.000 1.056 88 I CA -0.493 60.798 61.300 -0.016 0.000 1.057 88 I CB 2.492 40.486 38.000 -0.010 0.000 1.240 88 I HN 0.777 nan 8.210 nan 0.000 0.423 89 S N 6.354 122.037 115.700 -0.028 0.000 2.599 89 S HA 0.778 5.248 4.470 0.000 0.000 0.287 89 S C -1.044 173.539 174.600 -0.027 0.000 1.105 89 S CA -0.802 57.376 58.200 -0.036 0.000 0.899 89 S CB 2.408 65.572 63.200 -0.059 0.000 1.100 89 S HN 0.356 nan 8.310 nan 0.000 0.482 90 I N 2.023 122.576 120.570 -0.029 0.000 2.465 90 I HA 0.553 4.723 4.170 0.000 0.000 0.291 90 I C -1.182 174.911 176.117 -0.040 0.000 1.014 90 I CA -0.864 60.422 61.300 -0.024 0.000 1.093 90 I CB 1.397 39.388 38.000 -0.014 0.000 1.267 90 I HN 0.747 nan 8.210 nan 0.000 0.431 91 L N 4.952 126.143 121.223 -0.053 0.000 2.372 91 L HA 0.622 4.962 4.340 0.000 0.000 0.273 91 L C 0.195 177.019 176.870 -0.078 0.000 0.989 91 L CA -0.225 54.562 54.840 -0.087 0.000 0.841 91 L CB 1.400 43.375 42.059 -0.141 0.000 1.225 91 L HN 0.803 nan 8.230 nan 0.000 0.414 92 E N 4.856 125.027 120.200 -0.048 0.000 2.194 92 E HA 0.426 4.777 4.350 0.000 0.000 0.284 92 E C -0.441 176.151 176.600 -0.013 0.000 1.035 92 E CA -0.467 55.923 56.400 -0.018 0.000 0.836 92 E CB 0.581 30.287 29.700 0.010 0.000 1.070 92 E HN 0.602 nan 8.360 nan 0.000 0.401 93 I N 2.857 123.419 120.570 -0.013 0.000 2.372 93 I HA 0.366 4.536 4.170 0.000 0.000 0.298 93 I C 1.074 177.270 176.117 0.131 0.000 1.137 93 I CA 0.484 61.811 61.300 0.044 0.000 1.314 93 I CB 0.306 38.308 38.000 0.004 0.000 1.444 93 I HN 0.683 nan 8.210 nan 0.000 0.541 94 K N 3.743 124.293 120.400 0.250 0.000 2.177 94 K HA 0.709 5.029 4.320 0.000 0.000 0.238 94 K C 1.103 177.686 176.600 -0.030 0.000 1.015 94 K CA 0.172 56.505 56.287 0.077 0.000 0.922 94 K CB -0.223 32.296 32.500 0.031 0.000 1.127 94 K HN 0.529 nan 8.250 nan 0.000 0.469 95 Q N -0.372 119.387 119.800 -0.068 0.000 2.368 95 Q HA -0.074 4.266 4.340 0.000 0.000 0.210 95 Q C 2.328 178.244 176.000 -0.141 0.000 0.982 95 Q CA 2.709 58.466 55.803 -0.077 0.000 0.884 95 Q CB -1.508 27.199 28.738 -0.051 0.000 0.933 95 Q HN 1.186 nan 8.270 nan 0.000 0.460 96 E N 1.078 121.113 120.200 -0.275 0.000 2.065 96 E HA -0.273 4.078 4.350 0.000 0.000 0.201 96 E C 1.783 178.142 176.600 -0.402 0.000 1.016 96 E CA 1.554 57.708 56.400 -0.410 0.000 0.818 96 E CB -1.059 28.203 29.700 -0.729 0.000 0.749 96 E HN 0.963 nan 8.360 nan 0.000 0.453 97 H N -0.949 117.975 119.070 -0.244 0.000 2.547 97 H HA 0.318 4.875 4.556 0.000 0.000 0.266 97 H C 0.532 175.742 175.328 -0.195 0.000 0.988 97 H CA 0.827 56.562 56.048 -0.522 0.000 1.147 97 H CB -0.320 29.150 29.762 -0.487 0.000 1.365 97 H HN 0.344 nan 8.280 nan 0.000 0.589 106 R N 1.086 121.669 120.500 0.138 0.000 2.441 106 R HA 0.418 4.759 4.340 0.000 0.000 0.284 106 R C 1.490 177.589 176.300 -0.336 0.000 1.070 106 R CA 0.163 56.170 56.100 -0.156 0.000 1.047 106 R CB 1.019 31.113 30.300 -0.342 0.000 1.016 106 R HN 0.987 nan 8.270 nan 0.000 0.477 107 G N 2.395 110.981 108.800 -0.357 0.000 2.432 107 G HA2 -0.281 3.680 3.960 0.000 0.000 0.219 107 G HA3 -0.281 3.680 3.960 0.000 0.000 0.219 107 G C 1.213 176.060 174.900 -0.088 0.000 1.135 107 G CA 0.534 45.440 45.100 -0.324 0.000 0.767 107 G HN 0.849 nan 8.290 nan 0.000 0.550 108 H N -0.289 118.712 119.070 -0.115 0.000 2.489 108 H HA -0.070 4.487 4.556 0.001 0.000 0.293 108 H C 1.915 177.263 175.328 0.034 0.000 1.066 108 H CA 1.313 57.362 56.048 0.001 0.000 1.305 108 H CB -0.643 29.058 29.762 -0.100 0.000 1.386 108 H HN 0.406 nan 8.280 nan 0.000 0.551 109 H N 0.727 119.766 119.070 -0.052 0.000 2.353 109 H HA -0.056 4.500 4.556 0.000 0.000 0.300 109 H C 2.435 177.752 175.328 -0.019 0.000 1.090 109 H CA 1.037 57.080 56.048 -0.009 0.000 1.327 109 H CB -0.148 29.555 29.762 -0.099 0.000 1.383 109 H HN 0.264 nan 8.280 nan 0.000 0.508 110 L N 0.012 121.308 121.223 0.122 0.000 2.046 110 L HA -0.138 4.202 4.340 0.000 0.000 0.208 110 L C 2.514 179.264 176.870 -0.200 0.000 1.077 110 L CA 1.183 56.016 54.840 -0.012 0.000 0.747 110 L CB -0.934 41.219 42.059 0.157 0.000 0.896 110 L HN 0.110 nan 8.230 nan 0.000 0.432 111 F N 0.259 120.207 119.950 -0.002 0.000 2.134 111 F HA -0.223 4.304 4.527 0.000 0.000 0.299 111 F C 2.330 178.142 175.800 0.020 0.000 1.097 111 F CA 1.219 59.248 58.000 0.049 0.000 1.264 111 F CB -0.420 38.790 39.000 0.350 0.000 1.001 111 F HN 0.047 nan 8.300 nan 0.000 0.479 112 A N 0.166 123.030 122.820 0.073 0.000 1.883 112 A HA -0.313 4.008 4.320 0.000 0.000 0.217 112 A C 2.299 179.765 177.584 -0.197 0.000 1.186 112 A CA 2.010 54.019 52.037 -0.045 0.000 0.624 112 A CB -1.221 17.850 19.000 0.119 0.000 0.822 112 A HN 0.625 nan 8.150 nan 0.000 0.444 113 Q N -0.686 119.001 119.800 -0.189 0.000 2.061 113 Q HA -0.160 4.181 4.340 0.000 0.000 0.204 113 Q C 2.245 178.055 176.000 -0.317 0.000 0.984 113 Q CA 1.816 57.488 55.803 -0.218 0.000 0.846 113 Q CB -0.340 28.277 28.738 -0.202 0.000 0.902 113 Q HN 0.609 nan 8.270 nan 0.000 0.421 114 A N 1.247 123.791 122.820 -0.460 0.000 1.873 114 A HA -0.215 4.105 4.320 0.000 0.000 0.215 114 A C 1.926 179.108 177.584 -0.669 0.000 1.186 114 A CA 1.538 53.270 52.037 -0.507 0.000 0.616 114 A CB -1.013 17.599 19.000 -0.646 0.000 0.823 114 A HN 0.633 nan 8.150 nan 0.000 0.442 115 N N 0.193 118.450 118.700 -0.738 0.000 2.120 115 N HA -0.178 4.562 4.740 0.000 0.000 0.188 115 N C 1.987 177.207 175.510 -0.484 0.000 1.024 115 N CA 2.058 54.653 53.050 -0.759 0.000 0.852 115 N CB -0.081 37.937 38.487 -0.781 0.000 1.003 115 N HN 0.538 nan 8.380 nan 0.000 0.424 116 S N 0.412 115.905 115.700 -0.344 0.000 2.428 116 S HA -0.084 4.386 4.470 0.000 0.000 0.230 116 S C 2.057 176.532 174.600 -0.207 0.000 1.014 116 S CA 0.271 58.343 58.200 -0.213 0.000 0.957 116 S CB -0.355 62.759 63.200 -0.142 0.000 0.784 116 S HN 0.263 nan 8.310 nan 0.000 0.499 117 L N 2.070 123.143 121.223 -0.251 0.000 2.093 117 L HA 0.262 4.602 4.340 0.000 0.000 0.208 117 L C 2.716 179.446 176.870 -0.232 0.000 1.085 117 L CA 1.525 56.240 54.840 -0.208 0.000 0.755 117 L CB -1.254 40.690 42.059 -0.193 0.000 0.904 117 L HN 0.367 nan 8.230 nan 0.000 0.435 118 A N -1.309 121.289 122.820 -0.370 0.000 1.940 118 A HA -0.159 4.161 4.320 0.000 0.000 0.219 118 A C 2.273 179.732 177.584 -0.209 0.000 1.176 118 A CA 2.015 53.834 52.037 -0.362 0.000 0.631 118 A CB -0.996 17.581 19.000 -0.705 0.000 0.814 118 A HN 0.290 nan 8.150 nan 0.000 0.446 119 V N -0.388 119.411 119.914 -0.190 0.000 2.379 119 V HA -0.182 3.938 4.120 0.000 0.000 0.245 119 V C 3.036 179.079 176.094 -0.085 0.000 1.044 119 V CA 1.723 63.959 62.300 -0.106 0.000 1.036 119 V CB -1.071 30.701 31.823 -0.084 0.000 0.664 119 V HN 0.610 nan 8.190 nan 0.000 0.453 120 A N 0.703 123.465 122.820 -0.097 0.000 1.940 120 A HA -0.165 4.155 4.320 0.000 0.000 0.219 120 A C 2.290 179.838 177.584 -0.059 0.000 1.176 120 A CA 2.078 54.072 52.037 -0.071 0.000 0.631 120 A CB -0.765 18.191 19.000 -0.074 0.000 0.814 120 A HN 0.602 nan 8.150 nan 0.000 0.446 121 V N -1.560 118.313 119.914 -0.068 0.000 2.867 121 V HA -0.070 4.051 4.120 0.000 0.000 0.260 121 V C 1.168 177.242 176.094 -0.034 0.000 1.099 121 V CA 0.398 62.669 62.300 -0.048 0.000 1.122 121 V CB -1.384 30.410 31.823 -0.047 0.000 0.708 121 V HN 0.355 nan 8.190 nan 0.000 0.490 127 A N 1.489 124.309 122.820 -0.000 0.000 2.527 127 A HA 1.239 5.559 4.320 0.000 0.000 0.293 127 A C -0.292 177.299 177.584 0.011 0.000 1.117 127 A CA -0.098 51.942 52.037 0.005 0.000 0.723 127 A CB 1.635 20.636 19.000 0.002 0.000 1.313 127 A HN 2.759 nan 8.150 nan 0.000 0.411 128 L N -0.304 120.933 121.223 0.023 0.000 2.381 128 L HA 0.890 5.230 4.340 0.000 0.000 0.268 128 L C 0.191 177.096 176.870 0.058 0.000 0.997 128 L CA -0.698 54.164 54.840 0.038 0.000 0.818 128 L CB 0.999 43.080 42.059 0.037 0.000 1.310 128 L HN 0.817 nan 8.230 nan 0.000 0.416 129 T N 1.933 116.539 114.554 0.086 0.000 2.832 129 T HA 0.534 4.884 4.350 0.000 0.000 0.296 129 T C 1.321 176.096 174.700 0.125 0.000 0.968 129 T CA 0.662 62.847 62.100 0.142 0.000 1.107 129 T CB 1.426 70.434 68.868 0.233 0.000 0.916 129 T HN 1.272 nan 8.240 nan 0.000 0.517 130 A N 3.126 126.013 122.820 0.111 0.000 1.973 130 A HA 0.496 4.816 4.320 0.000 0.000 0.210 130 A C 1.129 178.757 177.584 0.073 0.000 1.200 130 A CA 0.453 52.537 52.037 0.078 0.000 0.707 130 A CB 0.148 19.182 19.000 0.057 0.000 0.862 130 A HN 0.872 nan 8.150 nan 0.000 0.461 131 S N -2.610 113.137 115.700 0.079 0.000 2.611 131 S HA 0.714 5.184 4.470 0.000 0.000 0.268 131 S C -1.001 173.604 174.600 0.008 0.000 1.156 131 S CA 0.100 58.324 58.200 0.040 0.000 0.817 131 S CB 0.966 64.173 63.200 0.011 0.000 1.122 131 S HN 1.841 nan 8.310 nan 0.000 0.466 132 A N -0.089 122.688 122.820 -0.072 0.000 2.577 132 A HA 0.765 5.085 4.320 0.000 0.000 0.297 132 A C -0.863 176.583 177.584 -0.230 0.000 1.060 132 A CA 0.037 51.927 52.037 -0.245 0.000 0.697 132 A CB 0.643 19.356 19.000 -0.479 0.000 1.281 132 A HN 1.726 nan 8.150 nan 0.000 0.402 133 D N 2.002 122.240 120.400 -0.270 0.000 2.414 133 D HA 0.612 5.252 4.640 0.000 0.000 0.232 133 D C -0.188 175.920 176.300 -0.320 0.000 1.070 133 D CA 0.164 54.029 54.000 -0.225 0.000 0.839 133 D CB 0.803 41.505 40.800 -0.162 0.000 1.079 133 D HN 1.356 nan 8.370 nan 0.000 0.521 134 I N -2.699 117.668 120.570 -0.338 0.000 2.689 134 I HA 0.940 5.110 4.170 0.000 0.000 0.299 134 I C -0.246 175.540 176.117 -0.552 0.000 1.059 134 I CA -1.099 59.869 61.300 -0.553 0.000 1.055 134 I CB 2.135 39.800 38.000 -0.559 0.000 1.243 134 I HN 0.488 nan 8.210 nan 0.000 0.425 135 R N 4.266 124.318 120.500 -0.747 0.000 2.561 135 R HA 0.712 5.053 4.340 0.000 0.000 0.297 135 R C -2.064 173.833 176.300 -0.673 0.000 0.969 135 R CA -0.479 55.322 56.100 -0.498 0.000 0.879 135 R CB 1.197 31.310 30.300 -0.312 0.000 1.178 135 R HN 0.627 nan 8.270 nan 0.000 0.445 136 F N 1.375 121.255 119.950 -0.115 0.000 2.404 136 F HA 0.386 4.913 4.527 0.000 0.000 0.354 136 F C 1.400 177.188 175.800 -0.021 0.000 1.122 136 F CA -0.280 57.711 58.000 -0.016 0.000 1.080 136 F CB 2.520 41.550 39.000 0.049 0.000 1.131 136 F HN 0.663 nan 8.300 nan 0.000 0.471 137 T N 1.659 116.289 114.554 0.127 0.000 2.815 137 T HA 0.032 4.382 4.350 0.000 0.000 0.244 137 T C 0.845 175.595 174.700 0.083 0.000 1.040 137 T CA 0.559 62.698 62.100 0.064 0.000 1.176 137 T CB 0.046 68.924 68.868 0.018 0.000 0.880 137 T HN 0.420 nan 8.240 nan 0.000 0.414 138 R N 1.365 121.920 120.500 0.092 0.000 2.888 138 R HA 0.643 4.984 4.340 0.000 0.000 0.264 138 R C -0.977 175.375 176.300 0.086 0.000 1.045 138 R CA -0.720 55.425 56.100 0.074 0.000 0.962 138 R CB 0.136 30.467 30.300 0.051 0.000 1.210 138 R HN 0.259 nan 8.270 nan 0.000 0.479 139 Q N 0.910 120.745 119.800 0.059 0.000 2.311 139 Q HA 0.416 4.756 4.340 0.000 0.000 0.272 139 Q C -0.366 175.666 176.000 0.053 0.000 1.012 139 Q CA -0.188 55.643 55.803 0.048 0.000 0.891 139 Q CB 0.324 29.078 28.738 0.027 0.000 1.201 139 Q HN 0.441 nan 8.270 nan 0.000 0.391 140 V N 2.176 122.124 119.914 0.057 0.000 2.439 140 V HA 0.716 4.836 4.120 0.000 0.000 0.282 140 V C 0.688 176.805 176.094 0.038 0.000 1.039 140 V CA -0.082 62.249 62.300 0.052 0.000 0.913 140 V CB 0.787 32.646 31.823 0.060 0.000 0.983 140 V HN 1.142 nan 8.190 nan 0.000 0.460 141 K N 3.387 123.807 120.400 0.033 0.000 2.095 141 K HA 0.573 4.893 4.320 0.000 0.000 0.252 141 K C -0.003 176.614 176.600 0.027 0.000 0.977 141 K CA -0.718 55.585 56.287 0.028 0.000 0.900 141 K CB 0.802 33.316 32.500 0.025 0.000 1.060 141 K HN 0.780 nan 8.250 nan 0.000 0.449 142 Q N -0.257 119.559 119.800 0.026 0.000 2.361 142 Q HA 0.356 4.696 4.340 0.000 0.000 0.276 142 Q C 1.133 177.146 176.000 0.023 0.000 1.022 142 Q CA 1.816 57.636 55.803 0.027 0.000 0.898 142 Q CB 0.271 29.022 28.738 0.021 0.000 1.246 142 Q HN 1.309 nan 8.270 nan 0.000 0.410 143 G N 2.517 111.331 108.800 0.025 0.000 2.268 143 G HA2 -0.273 3.687 3.960 0.000 0.000 0.240 143 G HA3 -0.273 3.687 3.960 0.000 0.000 0.240 143 G C -0.190 174.721 174.900 0.019 0.000 1.010 143 G CA 0.307 45.419 45.100 0.020 0.000 0.618 143 G HN 0.664 nan 8.290 nan 0.000 0.516 144 E N 0.710 120.922 120.200 0.020 0.000 2.392 144 E HA 0.568 4.918 4.350 0.000 0.000 0.259 144 E C 0.617 177.225 176.600 0.012 0.000 1.108 144 E CA 0.221 56.633 56.400 0.020 0.000 0.916 144 E CB 0.404 30.120 29.700 0.026 0.000 0.989 144 E HN 0.699 nan 8.360 nan 0.000 0.432 145 R N 1.179 121.689 120.500 0.016 0.000 2.360 145 R HA 0.433 4.774 4.340 0.000 0.000 0.318 145 R C -0.869 175.442 176.300 0.018 0.000 0.950 145 R CA -0.630 55.475 56.100 0.009 0.000 0.837 145 R CB 0.749 31.056 30.300 0.011 0.000 1.165 145 R HN 0.324 nan 8.270 nan 0.000 0.458 146 V N 3.161 123.077 119.914 0.003 0.000 2.370 146 V HA 0.403 4.523 4.120 0.000 0.000 0.279 146 V C -0.072 176.036 176.094 0.024 0.000 1.029 146 V CA -0.983 61.329 62.300 0.020 0.000 0.870 146 V CB 1.752 33.572 31.823 -0.005 0.000 0.984 146 V HN 0.637 nan 8.190 nan 0.000 0.451 147 V N 5.162 125.122 119.914 0.076 0.000 2.318 147 V HA 0.635 4.756 4.120 0.000 0.000 0.271 147 V C 0.589 176.765 176.094 0.136 0.000 1.030 147 V CA -0.354 61.997 62.300 0.086 0.000 0.844 147 V CB 1.196 33.072 31.823 0.087 0.000 1.015 147 V HN 0.947 nan 8.190 nan 0.000 0.460 148 A N 5.600 128.455 122.820 0.059 0.000 2.301 148 A HA 0.770 5.090 4.320 0.000 0.000 0.312 148 A C -0.066 177.557 177.584 0.066 0.000 1.182 148 A CA -0.671 51.398 52.037 0.053 0.000 0.826 148 A CB 0.735 19.702 19.000 -0.056 0.000 1.134 148 A HN 0.769 nan 8.150 nan 0.000 0.501 149 K N 1.619 122.088 120.400 0.116 0.000 2.559 149 K HA 0.534 4.854 4.320 0.000 0.000 0.249 149 K C -0.677 175.967 176.600 0.073 0.000 0.958 149 K CA -0.215 56.131 56.287 0.099 0.000 0.901 149 K CB 1.964 34.563 32.500 0.166 0.000 1.124 149 K HN 0.792 nan 8.250 nan 0.000 0.437 150 A N 2.174 125.004 122.820 0.018 0.000 2.301 150 A HA 0.706 5.026 4.320 0.000 0.000 0.312 150 A C -0.430 177.162 177.584 0.013 0.000 1.182 150 A CA -0.588 51.450 52.037 0.001 0.000 0.826 150 A CB 0.696 19.656 19.000 -0.065 0.000 1.134 150 A HN 0.638 nan 8.150 nan 0.000 0.501 151 K N 1.773 122.190 120.400 0.029 0.000 2.426 151 K HA 0.623 4.943 4.320 0.000 0.000 0.254 151 K C -0.817 175.800 176.600 0.028 0.000 0.936 151 K CA -0.600 55.704 56.287 0.028 0.000 0.801 151 K CB 1.284 33.808 32.500 0.039 0.000 1.139 151 K HN 0.969 nan 8.250 nan 0.000 0.424 152 V N 3.066 122.990 119.914 0.017 0.000 2.479 152 V HA 0.183 4.304 4.120 0.000 0.000 0.281 152 V C 1.608 177.717 176.094 0.024 0.000 1.031 152 V CA 0.811 63.123 62.300 0.020 0.000 1.038 152 V CB 0.646 32.475 31.823 0.010 0.000 0.981 152 V HN 1.066 nan 8.190 nan 0.000 0.478 153 T N 0.960 115.533 114.554 0.032 0.000 2.985 153 T HA 0.617 4.967 4.350 0.000 0.000 0.254 153 T C 0.308 175.023 174.700 0.024 0.000 1.021 153 T CA 0.461 62.578 62.100 0.028 0.000 0.957 153 T CB 0.494 69.383 68.868 0.034 0.000 1.047 153 T HN 1.095 nan 8.240 nan 0.000 0.511 154 A N 0.344 123.179 122.820 0.025 0.000 2.594 154 A HA 0.674 4.995 4.320 0.000 0.000 0.296 154 A C -1.549 176.048 177.584 0.020 0.000 1.061 154 A CA -0.707 51.342 52.037 0.020 0.000 0.689 154 A CB 1.555 20.567 19.000 0.020 0.000 1.280 154 A HN 0.342 nan 8.150 nan 0.000 0.406 155 V N 0.798 120.722 119.914 0.016 0.000 2.735 155 V HA 0.692 4.812 4.120 0.000 0.000 0.310 155 V C -0.557 175.545 176.094 0.013 0.000 1.061 155 V CA -0.561 61.748 62.300 0.015 0.000 0.913 155 V CB 1.934 33.763 31.823 0.011 0.000 1.005 155 V HN 0.940 nan 8.190 nan 0.000 0.428 156 E N 2.936 123.144 120.200 0.013 0.000 2.165 156 E HA 0.647 4.997 4.350 0.000 0.000 0.266 156 E C 0.322 176.928 176.600 0.010 0.000 0.889 156 E CA 0.647 57.054 56.400 0.012 0.000 0.756 156 E CB 1.587 31.295 29.700 0.013 0.000 1.131 156 E HN 0.971 nan 8.360 nan 0.000 0.411 157 K N 1.293 121.698 120.400 0.008 0.000 2.020 157 K HA -0.296 4.025 4.320 0.000 0.000 0.142 157 K C 1.035 177.639 176.600 0.007 0.000 1.458 157 K CA 1.976 58.267 56.287 0.007 0.000 0.544 157 K CB -1.835 30.669 32.500 0.007 0.000 0.566 157 K HN 0.761 nan 8.250 nan 0.000 0.927 158 E N 0.580 120.784 120.200 0.006 0.000 2.451 158 E HA 0.510 4.861 4.350 0.000 0.000 0.194 158 E C 1.081 177.685 176.600 0.007 0.000 1.027 158 E CA 1.374 57.778 56.400 0.006 0.000 0.914 158 E CB -0.651 29.052 29.700 0.005 0.000 1.054 158 E HN 1.452 nan 8.360 nan 0.000 0.461 159 K N -0.608 119.797 120.400 0.008 0.000 2.440 159 K HA 0.632 4.952 4.320 0.000 0.000 0.252 159 K C 1.521 178.127 176.600 0.011 0.000 1.044 159 K CA 0.015 56.307 56.287 0.009 0.000 0.962 159 K CB -0.291 32.215 32.500 0.010 0.000 1.269 159 K HN 0.546 nan 8.250 nan 0.000 0.505 160 G N -0.397 108.411 108.800 0.013 0.000 3.233 160 G HA2 0.137 4.097 3.960 0.000 0.000 0.227 160 G HA3 0.137 4.097 3.960 0.000 0.000 0.227 160 G C 0.495 175.406 174.900 0.018 0.000 1.175 160 G CA -0.090 45.019 45.100 0.014 0.000 0.781 160 G HN 0.464 nan 8.290 nan 0.000 0.542 161 R N 0.422 120.933 120.500 0.018 0.000 2.346 161 R HA 0.556 4.896 4.340 0.000 0.000 0.311 161 R C -0.951 175.363 176.300 0.023 0.000 0.983 161 R CA -0.003 56.111 56.100 0.023 0.000 0.880 161 R CB 1.148 31.460 30.300 0.021 0.000 1.100 161 R HN 0.083 nan 8.270 nan 0.000 0.453 162 T N 2.132 116.704 114.554 0.030 0.000 2.933 162 T HA 0.303 4.653 4.350 0.000 0.000 0.305 162 T C -1.067 173.661 174.700 0.047 0.000 1.092 162 T CA -0.554 61.565 62.100 0.032 0.000 1.008 162 T CB 2.079 70.962 68.868 0.025 0.000 1.102 162 T HN 0.173 nan 8.240 nan 0.000 0.469 163 V N 2.941 122.884 119.914 0.049 0.000 2.435 163 V HA 0.601 4.722 4.120 0.000 0.000 0.290 163 V C -0.398 175.742 176.094 0.077 0.000 1.030 163 V CA -0.630 61.711 62.300 0.070 0.000 0.881 163 V CB 1.739 33.595 31.823 0.055 0.000 0.983 163 V HN 0.735 nan 8.190 nan 0.000 0.445 164 V N 3.317 123.304 119.914 0.121 0.000 2.448 164 V HA 0.687 4.807 4.120 0.000 0.000 0.295 164 V C 0.260 176.469 176.094 0.192 0.000 1.025 164 V CA -0.563 61.804 62.300 0.111 0.000 0.859 164 V CB 1.555 33.407 31.823 0.049 0.000 0.988 164 V HN 1.027 nan 8.190 nan 0.000 0.431 165 E N 3.244 123.527 120.200 0.138 0.000 2.197 165 E HA 0.681 5.031 4.350 0.000 0.000 0.281 165 E C -0.880 175.821 176.600 0.169 0.000 0.995 165 E CA -0.474 56.022 56.400 0.159 0.000 0.808 165 E CB 1.899 31.653 29.700 0.090 0.000 1.093 165 E HN 0.597 nan 8.360 nan 0.000 0.394 166 V N 3.598 123.667 119.914 0.258 0.000 2.483 166 V HA 0.409 4.530 4.120 0.000 0.000 0.297 166 V C -0.626 175.620 176.094 0.252 0.000 1.027 166 V CA -1.091 61.346 62.300 0.229 0.000 0.855 166 V CB 1.319 33.277 31.823 0.225 0.000 0.995 166 V HN 0.819 nan 8.190 nan 0.000 0.424 167 N N 2.179 120.977 118.700 0.163 0.000 2.372 167 N HA 0.665 5.405 4.740 0.000 0.000 0.291 167 N C -0.822 174.702 175.510 0.024 0.000 1.024 167 N CA -0.357 52.725 53.050 0.053 0.000 0.873 167 N CB 1.839 40.312 38.487 -0.023 0.000 1.206 167 N HN 0.637 nan 8.380 nan 0.000 0.486 168 S N 1.311 116.964 115.700 -0.080 0.000 2.503 168 S HA 0.531 5.002 4.470 0.000 0.000 0.301 168 S C -1.348 173.094 174.600 -0.264 0.000 1.087 168 S CA -0.570 57.610 58.200 -0.033 0.000 1.042 168 S CB 0.641 63.865 63.200 0.040 0.000 1.043 168 S HN 0.373 nan 8.310 nan 0.000 0.489 169 Y N 0.232 120.568 120.300 0.061 0.000 2.499 169 Y HA 0.593 5.143 4.550 0.000 0.000 0.347 169 Y C -0.416 175.506 175.900 0.036 0.000 0.987 169 Y CA -1.061 57.068 58.100 0.049 0.000 1.044 169 Y CB 1.521 40.001 38.460 0.034 0.000 1.245 169 Y HN 0.330 nan 8.280 nan 0.000 0.461 170 V N 2.707 122.739 119.914 0.197 0.000 2.350 170 V HA 0.660 4.781 4.120 0.000 0.000 0.285 170 V C 0.586 176.754 176.094 0.123 0.000 1.014 170 V CA -0.194 62.182 62.300 0.126 0.000 0.831 170 V CB 0.498 32.370 31.823 0.083 0.000 1.000 170 V HN 1.135 nan 8.190 nan 0.000 0.433 171 G N 4.572 113.428 108.800 0.092 0.000 2.591 171 G HA2 -0.298 3.663 3.960 0.000 0.000 0.298 171 G HA3 -0.298 3.663 3.960 0.000 0.000 0.298 171 G C 0.788 175.736 174.900 0.079 0.000 1.195 171 G CA 1.296 46.434 45.100 0.063 0.000 0.989 171 G HN 1.165 nan 8.290 nan 0.000 0.551 172 E N 1.074 121.322 120.200 0.080 0.000 2.474 172 E HA 0.394 4.745 4.350 0.000 0.000 0.194 172 E C 1.194 177.928 176.600 0.223 0.000 1.041 172 E CA 1.500 57.957 56.400 0.095 0.000 0.874 172 E CB -0.146 29.582 29.700 0.047 0.000 0.914 172 E HN 1.089 nan 8.360 nan 0.000 0.498 173 E N 0.648 120.970 120.200 0.203 0.000 2.200 173 E HA 0.403 4.754 4.350 0.000 0.000 0.283 173 E C -0.163 176.516 176.600 0.133 0.000 1.015 173 E CA -0.992 55.508 56.400 0.167 0.000 0.819 173 E CB 0.733 30.488 29.700 0.092 0.000 1.081 173 E HN 0.268 nan 8.360 nan 0.000 0.397 174 I N 2.878 123.444 120.570 -0.006 0.000 2.668 174 I HA -0.045 4.125 4.170 0.000 0.000 0.285 174 I C 0.911 176.977 176.117 -0.086 0.000 1.168 174 I CA -0.126 61.025 61.300 -0.249 0.000 1.424 174 I CB 0.656 38.481 38.000 -0.291 0.000 1.377 174 I HN 0.550 nan 8.210 nan 0.000 0.560 175 V N 2.911 122.791 119.914 -0.057 0.000 3.645 175 V HA 0.475 4.596 4.120 0.000 0.000 0.275 175 V C 0.098 176.274 176.094 0.135 0.000 1.356 175 V CA 0.086 62.421 62.300 0.058 0.000 1.051 175 V CB -0.622 31.258 31.823 0.095 0.000 0.828 175 V HN 0.720 nan 8.190 nan 0.000 0.441 176 F N 0.580 120.463 119.950 -0.112 0.000 2.628 176 F HA 0.748 5.275 4.527 0.000 0.000 0.309 176 F C -0.849 174.845 175.800 -0.176 0.000 1.108 176 F CA 0.020 57.934 58.000 -0.142 0.000 0.971 176 F CB 1.907 40.860 39.000 -0.079 0.000 1.279 176 F HN -0.009 nan 8.300 nan 0.000 0.441 177 S N 3.682 118.919 115.700 -0.772 0.000 2.546 177 S HA 0.942 5.412 4.470 0.000 0.000 0.274 177 S C -1.051 173.089 174.600 -0.767 0.000 1.121 177 S CA 0.083 57.995 58.200 -0.481 0.000 0.887 177 S CB 1.772 64.791 63.200 -0.301 0.000 1.094 177 S HN 1.537 nan 8.310 nan 0.000 0.474 178 G N 2.151 110.788 108.800 -0.272 0.000 2.702 178 G HA2 0.547 4.508 3.960 0.000 0.000 0.296 178 G HA3 0.547 4.508 3.960 0.000 0.000 0.296 178 G C -1.898 172.998 174.900 -0.007 0.000 1.463 178 G CA -0.855 44.097 45.100 -0.247 0.000 0.890 178 G HN 0.794 nan 8.290 nan 0.000 0.534 179 R N 0.791 121.190 120.500 -0.167 0.000 2.338 179 R HA 0.688 5.029 4.340 0.000 0.000 0.317 179 R C -1.331 174.888 176.300 -0.134 0.000 0.968 179 R CA -0.630 55.454 56.100 -0.027 0.000 0.849 179 R CB 0.739 31.010 30.300 -0.048 0.000 1.128 179 R HN 0.272 nan 8.270 nan 0.000 0.448 180 F N 2.416 122.389 119.950 0.038 0.000 2.482 180 F HA 0.298 4.825 4.527 0.000 0.000 0.331 180 F C -0.382 175.438 175.800 0.033 0.000 1.115 180 F CA -0.878 57.152 58.000 0.050 0.000 0.955 180 F CB 1.883 40.911 39.000 0.048 0.000 1.136 180 F HN 0.424 nan 8.300 nan 0.000 0.452 181 D N 4.391 124.888 120.400 0.161 0.000 2.317 181 D HA 0.388 5.029 4.640 0.000 0.000 0.234 181 D C -0.041 176.329 176.300 0.116 0.000 1.112 181 D CA -0.218 53.847 54.000 0.108 0.000 0.840 181 D CB 1.018 41.855 40.800 0.061 0.000 1.078 181 D HN 0.133 nan 8.370 nan 0.000 0.486 182 M N 1.485 121.143 119.600 0.095 0.000 2.528 182 M HA 0.629 5.110 4.480 0.000 0.000 0.318 182 M C 0.058 176.389 176.300 0.051 0.000 1.195 182 M CA -0.918 54.427 55.300 0.075 0.000 1.000 182 M CB 0.370 33.004 32.600 0.056 0.000 1.615 182 M HN 0.497 nan 8.290 nan 0.000 0.469 183 Y N -0.579 119.747 120.300 0.043 0.000 2.609 183 Y HA 0.696 5.246 4.550 0.000 0.000 0.336 183 Y C 0.313 176.228 175.900 0.026 0.000 1.129 183 Y CA -1.686 56.433 58.100 0.032 0.000 1.040 183 Y CB 0.740 39.220 38.460 0.033 0.000 1.310 183 Y HN 0.934 nan 8.280 nan 0.000 0.460 184 R N 0.000 120.512 120.500 0.020 0.000 2.786 184 R HA 0.000 4.340 4.340 0.000 0.000 0.208 184 R CA 0.000 56.109 56.100 0.015 0.000 0.921 184 R CB 0.000 30.309 30.300 0.015 0.000 0.687 184 R HN 0.000 nan 8.270 nan 0.000 0.535