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_D DATA FIRST_RESID 73 DATA SEQUENCE EVIGEIIDLE LDDQAISILE IKQEHVFSRN QIARGHHLFA QANSLAVAVI DATA SEQUENCE XXXLALTASA DIRFTRQVKQ GERVVAKAKV TAVEKEKGRT VVEVNSYVGE DATA SEQUENCE EIVFSGRFDM Y 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 0.000 176.588 176.600 -0.019 0.000 1.382 73 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 73 E CB 0.000 nan 29.700 nan 0.000 0.812 74 V N 0.801 120.700 119.914 -0.025 0.000 2.547 74 V HA 0.681 4.801 4.120 0.000 0.000 0.299 74 V C 0.032 176.107 176.094 -0.032 0.000 1.040 74 V CA -0.925 61.351 62.300 -0.040 0.000 0.913 74 V CB 1.555 33.349 31.823 -0.047 0.000 0.992 74 V HN 0.531 nan 8.190 nan 0.000 0.449 75 I N 4.172 124.717 120.570 -0.042 0.000 2.371 75 I HA 0.643 4.813 4.170 0.000 0.000 0.290 75 I C 0.843 176.928 176.117 -0.053 0.000 1.028 75 I CA 1.134 62.415 61.300 -0.031 0.000 1.345 75 I CB 0.573 38.563 38.000 -0.017 0.000 1.407 75 I HN 0.949 nan 8.210 nan 0.000 0.501 76 G N 3.836 112.612 108.800 -0.041 0.000 2.829 76 G HA2 0.145 4.105 3.960 0.000 0.000 0.628 76 G HA3 0.145 4.105 3.960 0.000 0.000 0.628 76 G C -0.383 174.497 174.900 -0.035 0.000 1.412 76 G CA -0.283 44.789 45.100 -0.046 0.000 0.864 76 G HN 0.919 nan 8.290 nan 0.000 0.544 77 E N 0.413 120.595 120.200 -0.030 0.000 2.200 77 E HA 0.607 4.957 4.350 0.000 0.000 0.283 77 E C 0.878 177.462 176.600 -0.027 0.000 1.015 77 E CA -0.564 55.822 56.400 -0.024 0.000 0.819 77 E CB 0.799 30.488 29.700 -0.017 0.000 1.081 77 E HN 0.854 nan 8.360 nan 0.000 0.397 78 I N 3.130 123.683 120.570 -0.027 0.000 2.533 78 I HA -0.007 4.163 4.170 0.000 0.000 0.284 78 I C 0.482 176.587 176.117 -0.020 0.000 1.109 78 I CA 0.030 61.314 61.300 -0.027 0.000 1.412 78 I CB 0.885 38.868 38.000 -0.029 0.000 1.396 78 I HN 0.628 nan 8.210 nan 0.000 0.543 79 I N 3.972 124.531 120.570 -0.019 0.000 3.339 79 I HA 0.153 4.323 4.170 0.000 0.000 0.285 79 I C 0.520 176.629 176.117 -0.014 0.000 1.201 79 I CA 0.856 62.147 61.300 -0.015 0.000 1.434 79 I CB -0.293 37.699 38.000 -0.013 0.000 1.152 79 I HN 0.547 nan 8.210 nan 0.000 0.443 80 D N -0.270 120.121 120.400 -0.015 0.000 2.837 80 D HA 0.557 5.197 4.640 0.000 0.000 0.220 80 D C -1.703 174.587 176.300 -0.016 0.000 1.236 80 D CA -0.232 53.760 54.000 -0.014 0.000 0.838 80 D CB 2.210 43.002 40.800 -0.013 0.000 1.647 80 D HN -0.196 nan 8.370 nan 0.000 0.486 81 L N 1.723 122.937 121.223 -0.015 0.000 2.661 81 L HA 0.664 5.004 4.340 0.000 0.000 0.263 81 L C -1.450 175.412 176.870 -0.014 0.000 0.956 81 L CA -0.250 54.580 54.840 -0.017 0.000 0.918 81 L CB 1.236 43.283 42.059 -0.020 0.000 1.280 81 L HN 0.491 nan 8.230 nan 0.000 0.416 82 E N 5.843 126.036 120.200 -0.013 0.000 2.101 82 E HA 0.531 4.881 4.350 0.000 0.000 0.260 82 E C -0.575 176.019 176.600 -0.010 0.000 0.897 82 E CA -0.510 55.884 56.400 -0.010 0.000 0.744 82 E CB 0.825 30.520 29.700 -0.007 0.000 1.140 82 E HN 0.766 nan 8.360 nan 0.000 0.419 83 L N 1.651 122.867 121.223 -0.011 0.000 2.578 83 L HA 0.318 4.658 4.340 0.000 0.000 0.279 83 L C 1.644 178.510 176.870 -0.008 0.000 1.227 83 L CA 1.881 56.714 54.840 -0.011 0.000 0.900 83 L CB 0.019 42.072 42.059 -0.010 0.000 1.144 83 L HN 1.017 nan 8.230 nan 0.000 0.496 84 D N -0.024 120.371 120.400 -0.008 0.000 2.946 84 D HA -0.266 4.375 4.640 0.000 0.000 0.202 84 D C 0.500 176.799 176.300 -0.002 0.000 1.068 84 D CA 1.782 55.780 54.000 -0.004 0.000 1.011 84 D CB -2.037 38.761 40.800 -0.002 0.000 1.105 84 D HN 0.854 nan 8.370 nan 0.000 0.425 85 D N -2.244 118.154 120.400 -0.004 0.000 3.239 85 D HA 0.720 5.360 4.640 0.000 0.000 0.265 85 D C 1.382 177.681 176.300 -0.001 0.000 1.442 85 D CA 2.285 56.285 54.000 -0.001 0.000 1.178 85 D CB -0.312 40.488 40.800 -0.001 0.000 1.198 85 D HN 1.936 nan 8.370 nan 0.000 0.366 86 Q N -1.528 118.270 119.800 -0.004 0.000 2.377 86 Q HA 0.842 5.182 4.340 0.000 0.000 0.279 86 Q C -1.221 174.773 176.000 -0.011 0.000 1.049 86 Q CA -0.384 55.416 55.803 -0.004 0.000 0.825 86 Q CB 1.827 30.566 28.738 0.001 0.000 1.401 86 Q HN 1.919 nan 8.270 nan 0.000 0.404 87 A N 0.759 123.572 122.820 -0.013 0.000 2.594 87 A HA 0.929 5.249 4.320 0.000 0.000 0.295 87 A C -1.401 176.174 177.584 -0.014 0.000 1.071 87 A CA -0.479 51.547 52.037 -0.020 0.000 0.685 87 A CB 1.272 20.252 19.000 -0.034 0.000 1.285 87 A HN 1.048 nan 8.150 nan 0.000 0.405 88 I N 1.551 122.112 120.570 -0.015 0.000 2.533 88 I HA 0.528 4.698 4.170 0.000 0.000 0.290 88 I C 0.097 176.204 176.117 -0.017 0.000 1.056 88 I CA -0.498 60.798 61.300 -0.007 0.000 1.057 88 I CB 2.519 40.518 38.000 -0.001 0.000 1.240 88 I HN 0.781 nan 8.210 nan 0.000 0.423 89 S N 6.145 121.833 115.700 -0.019 0.000 2.599 89 S HA 0.765 5.235 4.470 0.000 0.000 0.294 89 S C -1.008 173.580 174.600 -0.021 0.000 1.094 89 S CA -0.787 57.396 58.200 -0.029 0.000 0.931 89 S CB 2.554 65.723 63.200 -0.051 0.000 1.093 89 S HN 0.331 nan 8.310 nan 0.000 0.488 90 I N 1.912 122.467 120.570 -0.026 0.000 2.466 90 I HA 0.544 4.714 4.170 0.000 0.000 0.289 90 I C -1.222 174.871 176.117 -0.040 0.000 1.026 90 I CA -1.010 60.276 61.300 -0.022 0.000 1.078 90 I CB 1.538 39.529 38.000 -0.014 0.000 1.249 90 I HN 0.767 nan 8.210 nan 0.000 0.429 91 L N 6.062 127.251 121.223 -0.057 0.000 2.343 91 L HA 0.641 4.981 4.340 0.000 0.000 0.278 91 L C 0.249 177.065 176.870 -0.089 0.000 0.996 91 L CA -0.198 54.585 54.840 -0.095 0.000 0.831 91 L CB 1.458 43.417 42.059 -0.166 0.000 1.232 91 L HN 0.761 nan 8.230 nan 0.000 0.413 92 E N 4.979 125.149 120.200 -0.050 0.000 2.152 92 E HA 0.416 4.766 4.350 0.000 0.000 0.285 92 E C -0.493 176.106 176.600 -0.002 0.000 1.043 92 E CA -0.448 55.941 56.400 -0.018 0.000 0.839 92 E CB 0.615 30.320 29.700 0.008 0.000 1.069 92 E HN 0.592 nan 8.360 nan 0.000 0.399 93 I N 3.538 124.099 120.570 -0.014 0.000 2.406 93 I HA 0.158 4.329 4.170 0.000 0.000 0.293 93 I C 0.615 176.821 176.117 0.148 0.000 1.101 93 I CA 0.454 61.784 61.300 0.050 0.000 1.334 93 I CB 0.462 38.448 38.000 -0.023 0.000 1.421 93 I HN 0.526 nan 8.210 nan 0.000 0.513 94 K N 3.911 124.474 120.400 0.272 0.000 2.450 94 K HA 0.407 4.728 4.320 0.000 0.000 0.248 94 K C 0.953 177.523 176.600 -0.049 0.000 1.056 94 K CA -0.717 55.602 56.287 0.052 0.000 0.974 94 K CB 0.531 33.019 32.500 -0.020 0.000 1.334 94 K HN 0.293 nan 8.250 nan 0.000 0.516 95 Q N 1.124 120.868 119.800 -0.092 0.000 2.096 95 Q HA -0.296 4.044 4.340 0.000 0.000 0.208 95 Q C 2.332 178.218 176.000 -0.190 0.000 0.993 95 Q CA 2.660 58.399 55.803 -0.107 0.000 0.862 95 Q CB -0.480 28.212 28.738 -0.078 0.000 0.915 95 Q HN 0.776 nan 8.270 nan 0.000 0.416 96 E N 0.834 120.834 120.200 -0.333 0.000 2.279 96 E HA -0.264 4.086 4.350 0.000 0.000 0.205 96 E C 1.339 177.626 176.600 -0.522 0.000 1.028 96 E CA 1.937 58.060 56.400 -0.461 0.000 0.830 96 E CB -0.912 28.392 29.700 -0.661 0.000 0.736 96 E HN 0.590 nan 8.360 nan 0.000 0.478 97 H N -2.067 116.854 119.070 -0.248 0.000 2.652 97 H HA 0.401 4.957 4.556 0.000 0.000 0.274 97 H C 0.066 175.307 175.328 -0.144 0.000 1.021 97 H CA 0.481 56.306 56.048 -0.371 0.000 1.187 97 H CB 0.509 30.031 29.762 -0.400 0.000 1.505 97 H HN 0.310 nan 8.280 nan 0.000 0.530 98 V N 0.729 120.605 119.914 -0.063 0.000 2.960 98 V HA 0.251 4.371 4.120 0.000 0.000 0.315 98 V C -0.090 175.935 176.094 -0.115 0.000 1.087 98 V CA -1.017 61.229 62.300 -0.089 0.000 0.982 98 V CB 2.161 33.988 31.823 0.006 0.000 1.039 98 V HN -0.062 nan 8.190 nan 0.000 0.437 99 F N 1.585 121.565 119.950 0.049 0.000 2.443 99 F HA 0.197 4.724 4.527 0.000 0.000 0.353 99 F C 2.003 177.819 175.800 0.026 0.000 1.101 99 F CA 0.512 58.533 58.000 0.036 0.000 1.226 99 F CB 1.160 40.174 39.000 0.023 0.000 1.140 99 F HN 0.742 nan 8.300 nan 0.000 0.557 100 S N 2.015 117.853 115.700 0.230 0.000 2.402 100 S HA -0.423 4.048 4.470 0.000 0.000 0.281 100 S C 2.431 177.097 174.600 0.110 0.000 1.097 100 S CA 2.028 60.308 58.200 0.132 0.000 1.368 100 S CB -1.143 62.125 63.200 0.113 0.000 1.255 100 S HN 0.805 nan 8.310 nan 0.000 0.450 101 R N 2.781 123.341 120.500 0.100 0.000 2.070 101 R HA -0.072 4.269 4.340 0.000 0.000 0.232 101 R C 1.844 178.182 176.300 0.064 0.000 1.138 101 R CA 2.105 58.239 56.100 0.056 0.000 0.936 101 R CB -2.023 28.288 30.300 0.018 0.000 0.839 101 R HN 0.905 nan 8.270 nan 0.000 0.429 102 N N -1.081 117.671 118.700 0.087 0.000 2.280 102 N HA -0.021 4.719 4.740 0.000 0.000 0.192 102 N C -0.215 175.352 175.510 0.095 0.000 1.109 102 N CA 0.457 53.553 53.050 0.076 0.000 0.855 102 N CB 0.753 39.273 38.487 0.056 0.000 0.974 102 N HN 0.470 nan 8.380 nan 0.000 0.482 103 Q N -0.718 119.151 119.800 0.116 0.000 2.480 103 Q HA -0.150 4.190 4.340 0.000 0.000 0.265 103 Q C -0.730 175.334 176.000 0.106 0.000 1.072 103 Q CA 0.716 56.576 55.803 0.094 0.000 1.018 103 Q CB -1.979 26.796 28.738 0.061 0.000 1.433 103 Q HN 0.503 nan 8.270 nan 0.000 0.513 104 I N 0.264 120.935 120.570 0.168 0.000 2.353 104 I HA 0.464 4.634 4.170 0.000 0.000 0.293 104 I C 1.044 177.261 176.117 0.166 0.000 0.992 104 I CA -0.840 60.566 61.300 0.177 0.000 1.268 104 I CB 1.240 39.366 38.000 0.210 0.000 1.387 104 I HN 0.140 nan 8.210 nan 0.000 0.478 105 A N 7.701 130.566 122.820 0.075 0.000 2.462 105 A HA 0.271 4.591 4.320 0.000 0.000 0.243 105 A C 0.499 178.024 177.584 -0.099 0.000 1.076 105 A CA -0.271 51.761 52.037 -0.009 0.000 0.773 105 A CB 0.153 19.160 19.000 0.013 0.000 1.010 105 A HN 0.712 nan 8.150 nan 0.000 0.493 106 R N 1.508 121.816 120.500 -0.320 0.000 2.438 106 R HA 0.264 4.605 4.340 0.000 0.000 0.287 106 R C 1.557 177.611 176.300 -0.410 0.000 1.077 106 R CA 0.426 56.197 56.100 -0.549 0.000 1.034 106 R CB 0.653 30.384 30.300 -0.949 0.000 0.993 106 R HN 0.867 nan 8.270 nan 0.000 0.459 107 G N 2.442 111.065 108.800 -0.296 0.000 2.432 107 G HA2 -0.284 3.676 3.960 0.000 0.000 0.219 107 G HA3 -0.284 3.676 3.960 0.000 0.000 0.219 107 G C 1.200 176.089 174.900 -0.018 0.000 1.135 107 G CA 0.580 45.525 45.100 -0.258 0.000 0.767 107 G HN 0.884 nan 8.290 nan 0.000 0.550 108 H N -0.513 118.513 119.070 -0.073 0.000 2.457 108 H HA -0.081 4.475 4.556 0.000 0.000 0.297 108 H C 1.912 177.255 175.328 0.025 0.000 1.092 108 H CA 1.340 57.400 56.048 0.019 0.000 1.309 108 H CB -0.602 29.105 29.762 -0.092 0.000 1.382 108 H HN 0.364 nan 8.280 nan 0.000 0.535 109 H N 0.663 119.606 119.070 -0.212 0.000 2.353 109 H HA -0.046 4.511 4.556 0.000 0.000 0.300 109 H C 2.403 177.666 175.328 -0.108 0.000 1.090 109 H CA 1.050 57.025 56.048 -0.122 0.000 1.327 109 H CB -0.054 29.576 29.762 -0.219 0.000 1.383 109 H HN 0.276 nan 8.280 nan 0.000 0.508 110 L N -0.254 120.982 121.223 0.020 0.000 2.056 110 L HA -0.126 4.215 4.340 0.000 0.000 0.207 110 L C 2.445 179.095 176.870 -0.367 0.000 1.078 110 L CA 1.109 55.857 54.840 -0.153 0.000 0.749 110 L CB -0.949 41.077 42.059 -0.055 0.000 0.901 110 L HN 0.106 nan 8.230 nan 0.000 0.433 111 F N 0.347 120.155 119.950 -0.237 0.000 2.126 111 F HA -0.262 4.266 4.527 0.000 0.000 0.299 111 F C 2.340 178.108 175.800 -0.053 0.000 1.096 111 F CA 1.359 59.267 58.000 -0.152 0.000 1.255 111 F CB -0.441 38.686 39.000 0.213 0.000 0.997 111 F HN 0.052 nan 8.300 nan 0.000 0.479 112 A N -0.009 122.823 122.820 0.020 0.000 1.877 112 A HA -0.284 4.037 4.320 0.000 0.000 0.216 112 A C 2.279 179.761 177.584 -0.170 0.000 1.186 112 A CA 1.845 53.861 52.037 -0.035 0.000 0.620 112 A CB -1.180 17.905 19.000 0.141 0.000 0.822 112 A HN 0.617 nan 8.150 nan 0.000 0.443 113 Q N -0.516 119.183 119.800 -0.169 0.000 2.030 113 Q HA -0.179 4.162 4.340 0.000 0.000 0.204 113 Q C 2.231 178.068 176.000 -0.271 0.000 0.986 113 Q CA 1.922 57.611 55.803 -0.191 0.000 0.843 113 Q CB -0.370 28.262 28.738 -0.176 0.000 0.904 113 Q HN 0.592 nan 8.270 nan 0.000 0.420 114 A N 0.998 123.591 122.820 -0.378 0.000 1.858 114 A HA -0.254 4.067 4.320 0.000 0.000 0.216 114 A C 1.851 179.024 177.584 -0.685 0.000 1.190 114 A CA 1.760 53.546 52.037 -0.419 0.000 0.617 114 A CB -1.114 17.723 19.000 -0.273 0.000 0.827 114 A HN 0.680 nan 8.150 nan 0.000 0.443 115 N N -0.325 117.909 118.700 -0.777 0.000 2.120 115 N HA -0.186 4.554 4.740 0.000 0.000 0.188 115 N C 1.988 177.209 175.510 -0.481 0.000 1.024 115 N CA 1.664 54.228 53.050 -0.811 0.000 0.852 115 N CB -0.076 38.007 38.487 -0.674 0.000 1.003 115 N HN 0.574 nan 8.380 nan 0.000 0.424 116 S N 0.213 115.717 115.700 -0.326 0.000 2.428 116 S HA -0.085 4.385 4.470 0.000 0.000 0.230 116 S C 1.941 176.427 174.600 -0.190 0.000 1.014 116 S CA 0.302 58.383 58.200 -0.198 0.000 0.957 116 S CB -0.308 62.814 63.200 -0.130 0.000 0.784 116 S HN 0.274 nan 8.310 nan 0.000 0.499 117 L N 2.052 123.138 121.223 -0.228 0.000 2.093 117 L HA 0.223 4.563 4.340 0.000 0.000 0.208 117 L C 2.708 179.451 176.870 -0.211 0.000 1.085 117 L CA 1.592 56.318 54.840 -0.189 0.000 0.755 117 L CB -1.225 40.729 42.059 -0.175 0.000 0.904 117 L HN 0.385 nan 8.230 nan 0.000 0.435 118 A N -1.375 121.243 122.820 -0.337 0.000 1.933 118 A HA -0.134 4.186 4.320 0.000 0.000 0.218 118 A C 2.254 179.730 177.584 -0.180 0.000 1.175 118 A CA 1.848 53.700 52.037 -0.308 0.000 0.628 118 A CB -0.975 17.685 19.000 -0.568 0.000 0.814 118 A HN 0.281 nan 8.150 nan 0.000 0.444 119 V N -0.151 119.660 119.914 -0.172 0.000 2.358 119 V HA -0.235 3.886 4.120 0.000 0.000 0.246 119 V C 3.051 179.101 176.094 -0.073 0.000 1.047 119 V CA 1.812 64.055 62.300 -0.095 0.000 1.035 119 V CB -1.222 30.552 31.823 -0.082 0.000 0.658 119 V HN 0.613 nan 8.190 nan 0.000 0.452 120 A N 0.810 123.579 122.820 -0.085 0.000 1.908 120 A HA -0.182 4.138 4.320 0.000 0.000 0.218 120 A C 2.302 179.855 177.584 -0.051 0.000 1.181 120 A CA 2.252 54.251 52.037 -0.063 0.000 0.627 120 A CB -0.858 18.100 19.000 -0.070 0.000 0.818 120 A HN 0.699 nan 8.150 nan 0.000 0.445 121 V N -2.086 117.794 119.914 -0.058 0.000 3.186 121 V HA -0.006 4.114 4.120 0.000 0.000 0.270 121 V C 1.046 177.123 176.094 -0.028 0.000 1.149 121 V CA 0.238 62.514 62.300 -0.040 0.000 1.160 121 V CB -1.314 30.487 31.823 -0.038 0.000 0.758 121 V HN 0.324 nan 8.190 nan 0.000 0.516 127 A N 1.502 124.323 122.820 0.002 0.000 2.515 127 A HA 1.237 5.557 4.320 0.000 0.000 0.296 127 A C -0.290 177.303 177.584 0.014 0.000 1.094 127 A CA -0.089 51.952 52.037 0.008 0.000 0.718 127 A CB 1.659 20.661 19.000 0.003 0.000 1.307 127 A HN 2.761 nan 8.150 nan 0.000 0.408 128 L N -0.159 121.079 121.223 0.025 0.000 2.401 128 L HA 0.892 5.232 4.340 0.000 0.000 0.266 128 L C 0.214 177.119 176.870 0.059 0.000 0.991 128 L CA -0.709 54.154 54.840 0.039 0.000 0.818 128 L CB 0.991 43.073 42.059 0.039 0.000 1.321 128 L HN 0.835 nan 8.230 nan 0.000 0.413 129 T N 1.870 116.475 114.554 0.085 0.000 2.832 129 T HA 0.528 4.878 4.350 0.000 0.000 0.296 129 T C 1.308 176.078 174.700 0.117 0.000 0.968 129 T CA 0.616 62.796 62.100 0.133 0.000 1.107 129 T CB 1.412 70.398 68.868 0.197 0.000 0.916 129 T HN 1.310 nan 8.240 nan 0.000 0.517 130 A N 2.109 124.992 122.820 0.105 0.000 2.035 130 A HA 0.673 4.994 4.320 0.000 0.000 0.208 130 A C 1.252 178.880 177.584 0.074 0.000 1.206 130 A CA 0.637 52.720 52.037 0.077 0.000 0.773 130 A CB -0.138 18.895 19.000 0.055 0.000 0.878 130 A HN 1.016 nan 8.150 nan 0.000 0.469 131 S N -1.672 114.077 115.700 0.081 0.000 2.567 131 S HA 0.788 5.258 4.470 0.000 0.000 0.270 131 S C -0.685 173.923 174.600 0.013 0.000 1.152 131 S CA -0.038 58.187 58.200 0.042 0.000 0.835 131 S CB 0.699 63.909 63.200 0.017 0.000 1.115 131 S HN 1.785 nan 8.310 nan 0.000 0.459 132 A N -0.034 122.751 122.820 -0.058 0.000 2.577 132 A HA 0.843 5.163 4.320 0.000 0.000 0.297 132 A C -0.938 176.522 177.584 -0.206 0.000 1.060 132 A CA 0.419 52.313 52.037 -0.239 0.000 0.697 132 A CB 0.522 19.308 19.000 -0.358 0.000 1.281 132 A HN 1.844 nan 8.150 nan 0.000 0.402 133 D N 1.892 122.130 120.400 -0.270 0.000 2.425 133 D HA 0.643 5.283 4.640 0.000 0.000 0.240 133 D C -0.251 175.873 176.300 -0.293 0.000 1.080 133 D CA 0.187 54.062 54.000 -0.207 0.000 0.836 133 D CB 0.814 41.524 40.800 -0.151 0.000 1.125 133 D HN 1.367 nan 8.370 nan 0.000 0.525 134 I N -2.280 118.127 120.570 -0.271 0.000 2.934 134 I HA 0.899 5.069 4.170 0.000 0.000 0.306 134 I C -0.611 175.250 176.117 -0.427 0.000 1.110 134 I CA -1.234 59.797 61.300 -0.447 0.000 1.019 134 I CB 2.573 40.388 38.000 -0.308 0.000 1.227 134 I HN 0.505 nan 8.210 nan 0.000 0.434 135 R N 2.697 122.789 120.500 -0.680 0.000 2.739 135 R HA 0.613 4.954 4.340 0.000 0.000 0.271 135 R C -2.153 173.792 176.300 -0.591 0.000 1.010 135 R CA -0.773 55.069 56.100 -0.430 0.000 0.897 135 R CB 1.683 31.853 30.300 -0.217 0.000 1.236 135 R HN 0.517 nan 8.270 nan 0.000 0.466 136 F N 0.353 120.304 119.950 0.001 0.000 2.426 136 F HA 0.382 4.909 4.527 0.000 0.000 0.348 136 F C 1.000 176.828 175.800 0.046 0.000 1.124 136 F CA -0.471 57.595 58.000 0.109 0.000 1.008 136 F CB 2.295 41.392 39.000 0.162 0.000 1.139 136 F HN 0.564 nan 8.300 nan 0.000 0.452 137 T N 1.130 115.787 114.554 0.171 0.000 2.967 137 T HA 0.221 4.571 4.350 0.000 0.000 0.238 137 T C 1.201 175.965 174.700 0.106 0.000 1.024 137 T CA 0.539 62.695 62.100 0.094 0.000 1.234 137 T CB -0.057 68.830 68.868 0.031 0.000 0.931 137 T HN 0.525 nan 8.240 nan 0.000 0.417 138 R N 1.480 122.045 120.500 0.107 0.000 2.540 138 R HA 0.793 5.133 4.340 0.000 0.000 0.287 138 R C 0.074 176.444 176.300 0.117 0.000 0.980 138 R CA -0.387 55.769 56.100 0.094 0.000 0.966 138 R CB -1.064 29.279 30.300 0.073 0.000 1.106 138 R HN 0.636 nan 8.270 nan 0.000 0.480 139 Q N 0.600 120.458 119.800 0.096 0.000 2.315 139 Q HA 0.466 4.806 4.340 0.000 0.000 0.289 139 Q C 0.038 176.093 176.000 0.091 0.000 1.044 139 Q CA 0.193 56.054 55.803 0.097 0.000 0.920 139 Q CB 0.539 29.325 28.738 0.079 0.000 1.214 139 Q HN 0.829 nan 8.270 nan 0.000 0.392 140 V N 1.859 121.829 119.914 0.094 0.000 2.427 140 V HA 0.775 4.895 4.120 0.000 0.000 0.286 140 V C 0.608 176.742 176.094 0.066 0.000 1.034 140 V CA -0.200 62.144 62.300 0.073 0.000 0.893 140 V CB 0.882 32.743 31.823 0.063 0.000 0.982 140 V HN 1.149 nan 8.190 nan 0.000 0.452 141 K N 3.070 123.503 120.400 0.056 0.000 2.118 141 K HA 0.616 4.936 4.320 0.000 0.000 0.254 141 K C -0.067 176.560 176.600 0.044 0.000 0.961 141 K CA -0.755 55.565 56.287 0.055 0.000 0.876 141 K CB 1.037 33.567 32.500 0.050 0.000 1.077 141 K HN 0.803 nan 8.250 nan 0.000 0.440 142 Q N -0.238 119.590 119.800 0.046 0.000 2.432 142 Q HA 0.352 4.692 4.340 0.000 0.000 0.264 142 Q C 1.154 177.174 176.000 0.033 0.000 1.035 142 Q CA 1.892 57.719 55.803 0.041 0.000 0.908 142 Q CB 0.293 29.054 28.738 0.039 0.000 1.280 142 Q HN 1.409 nan 8.270 nan 0.000 0.455 143 G N 1.974 110.792 108.800 0.030 0.000 2.225 143 G HA2 -0.292 3.668 3.960 0.000 0.000 0.254 143 G HA3 -0.292 3.668 3.960 0.000 0.000 0.254 143 G C -0.167 174.745 174.900 0.021 0.000 0.988 143 G CA 0.376 45.490 45.100 0.023 0.000 0.625 143 G HN 0.643 nan 8.290 nan 0.000 0.527 144 E N 0.275 120.488 120.200 0.021 0.000 2.349 144 E HA 0.521 4.871 4.350 0.000 0.000 0.265 144 E C 0.528 177.132 176.600 0.007 0.000 1.064 144 E CA -0.656 55.755 56.400 0.019 0.000 0.886 144 E CB 0.707 30.423 29.700 0.026 0.000 1.036 144 E HN 0.373 nan 8.360 nan 0.000 0.413 145 R N 2.179 122.685 120.500 0.010 0.000 2.393 145 R HA 0.360 4.700 4.340 0.000 0.000 0.310 145 R C -1.510 174.797 176.300 0.013 0.000 0.968 145 R CA -0.511 55.590 56.100 0.002 0.000 0.867 145 R CB 0.932 31.236 30.300 0.007 0.000 1.124 145 R HN 0.270 nan 8.270 nan 0.000 0.450 146 V N 5.622 125.533 119.914 -0.005 0.000 2.357 146 V HA 0.259 4.379 4.120 0.000 0.000 0.284 146 V C -0.252 175.853 176.094 0.019 0.000 1.018 146 V CA -0.802 61.505 62.300 0.012 0.000 0.841 146 V CB 1.587 33.395 31.823 -0.025 0.000 0.991 146 V HN 0.533 nan 8.190 nan 0.000 0.437 147 V N 4.575 124.534 119.914 0.075 0.000 2.364 147 V HA 0.667 4.787 4.120 0.000 0.000 0.272 147 V C 0.625 176.799 176.094 0.133 0.000 1.036 147 V CA -0.379 61.974 62.300 0.088 0.000 0.880 147 V CB 1.173 33.062 31.823 0.110 0.000 0.991 147 V HN 0.938 nan 8.190 nan 0.000 0.460 148 A N 5.670 128.529 122.820 0.065 0.000 2.292 148 A HA 0.750 5.070 4.320 0.000 0.000 0.319 148 A C -0.048 177.580 177.584 0.073 0.000 1.206 148 A CA -0.715 51.358 52.037 0.060 0.000 0.835 148 A CB 0.645 19.629 19.000 -0.026 0.000 1.164 148 A HN 0.820 nan 8.150 nan 0.000 0.505 149 K N 1.818 122.290 120.400 0.120 0.000 2.483 149 K HA 0.575 4.895 4.320 0.000 0.000 0.256 149 K C -0.670 175.974 176.600 0.073 0.000 0.961 149 K CA -0.259 56.089 56.287 0.102 0.000 0.873 149 K CB 2.138 34.738 32.500 0.167 0.000 1.107 149 K HN 0.737 nan 8.250 nan 0.000 0.432 150 A N 2.157 124.991 122.820 0.023 0.000 2.305 150 A HA 0.737 5.058 4.320 0.000 0.000 0.322 150 A C -0.542 177.051 177.584 0.014 0.000 1.187 150 A CA -0.650 51.390 52.037 0.005 0.000 0.825 150 A CB 0.832 19.800 19.000 -0.054 0.000 1.164 150 A HN 0.668 nan 8.150 nan 0.000 0.498 151 K N 1.629 122.046 120.400 0.027 0.000 2.471 151 K HA 0.633 4.953 4.320 0.000 0.000 0.252 151 K C -0.853 175.762 176.600 0.026 0.000 0.938 151 K CA -0.593 55.709 56.287 0.025 0.000 0.796 151 K CB 1.359 33.879 32.500 0.034 0.000 1.161 151 K HN 0.961 nan 8.250 nan 0.000 0.425 152 V N 3.192 123.116 119.914 0.017 0.000 2.479 152 V HA 0.167 4.287 4.120 0.000 0.000 0.281 152 V C 1.594 177.702 176.094 0.022 0.000 1.031 152 V CA 1.043 63.354 62.300 0.020 0.000 1.038 152 V CB 0.782 32.612 31.823 0.011 0.000 0.981 152 V HN 1.083 nan 8.190 nan 0.000 0.478 153 T N 1.136 115.707 114.554 0.028 0.000 2.975 153 T HA 0.618 4.968 4.350 0.000 0.000 0.257 153 T C 0.267 174.979 174.700 0.020 0.000 1.003 153 T CA 0.445 62.559 62.100 0.024 0.000 0.932 153 T CB 0.549 69.433 68.868 0.027 0.000 1.087 153 T HN 1.048 nan 8.240 nan 0.000 0.512 154 A N 0.367 123.200 122.820 0.021 0.000 2.577 154 A HA 0.680 5.000 4.320 0.000 0.000 0.297 154 A C -1.583 176.012 177.584 0.018 0.000 1.060 154 A CA -0.674 51.373 52.037 0.017 0.000 0.697 154 A CB 1.653 20.662 19.000 0.016 0.000 1.281 154 A HN 0.296 nan 8.150 nan 0.000 0.402 155 V N 0.643 120.566 119.914 0.014 0.000 2.656 155 V HA 0.815 4.935 4.120 0.000 0.000 0.307 155 V C 0.222 176.324 176.094 0.012 0.000 1.051 155 V CA 0.196 62.504 62.300 0.014 0.000 0.893 155 V CB 1.636 33.465 31.823 0.011 0.000 0.999 155 V HN 1.348 nan 8.190 nan 0.000 0.426 156 E N 2.540 122.748 120.200 0.013 0.000 2.376 156 E HA 0.548 4.898 4.350 0.000 0.000 0.236 156 E C 0.846 177.452 176.600 0.010 0.000 0.962 156 E CA -0.006 56.400 56.400 0.011 0.000 0.768 156 E CB 1.034 30.741 29.700 0.011 0.000 1.236 156 E HN 0.936 nan 8.360 nan 0.000 0.431 157 K N 0.356 120.761 120.400 0.008 0.000 2.052 157 K HA -0.233 4.087 4.320 0.000 0.000 0.215 157 K C 2.327 178.931 176.600 0.007 0.000 1.053 157 K CA 3.015 59.306 56.287 0.007 0.000 0.934 157 K CB -1.542 30.962 32.500 0.006 0.000 0.717 157 K HN 1.039 nan 8.250 nan 0.000 0.450 158 E N -0.068 120.136 120.200 0.007 0.000 2.013 158 E HA -0.184 4.166 4.350 0.000 0.000 0.202 158 E C 2.497 179.102 176.600 0.008 0.000 1.018 158 E CA 3.081 59.485 56.400 0.007 0.000 0.834 158 E CB -1.325 28.379 29.700 0.006 0.000 0.770 158 E HN 0.891 nan 8.360 nan 0.000 0.459 159 K N -0.969 119.436 120.400 0.009 0.000 2.366 159 K HA 0.390 4.711 4.320 0.000 0.000 0.198 159 K C 2.113 178.720 176.600 0.012 0.000 1.044 159 K CA 1.457 57.750 56.287 0.010 0.000 0.973 159 K CB -0.492 32.014 32.500 0.010 0.000 0.767 159 K HN 1.744 nan 8.250 nan 0.000 0.475 160 G N -2.191 106.616 108.800 0.012 0.000 2.130 160 G HA2 0.177 4.138 3.960 0.000 0.000 0.216 160 G HA3 0.177 4.138 3.960 0.000 0.000 0.216 160 G C 0.235 175.145 174.900 0.017 0.000 0.999 160 G CA 0.691 45.799 45.100 0.013 0.000 0.686 160 G HN 1.271 nan 8.290 nan 0.000 0.515 161 R N -0.086 120.425 120.500 0.018 0.000 2.294 161 R HA 0.856 5.196 4.340 0.000 0.000 0.319 161 R C 0.070 176.385 176.300 0.024 0.000 0.984 161 R CA 0.544 56.658 56.100 0.023 0.000 0.861 161 R CB 0.873 31.186 30.300 0.023 0.000 1.104 161 R HN 0.576 nan 8.270 nan 0.000 0.451 162 T N 1.430 116.001 114.554 0.030 0.000 2.829 162 T HA 0.540 4.890 4.350 0.000 0.000 0.280 162 T C -0.527 174.200 174.700 0.046 0.000 0.999 162 T CA -0.527 61.591 62.100 0.031 0.000 0.983 162 T CB 1.675 70.558 68.868 0.026 0.000 0.968 162 T HN 0.423 nan 8.240 nan 0.000 0.446 163 V N 3.513 123.455 119.914 0.046 0.000 2.398 163 V HA 0.524 4.644 4.120 0.000 0.000 0.286 163 V C -0.309 175.828 176.094 0.073 0.000 1.026 163 V CA -0.673 61.666 62.300 0.065 0.000 0.868 163 V CB 1.667 33.518 31.823 0.047 0.000 0.982 163 V HN 0.700 nan 8.190 nan 0.000 0.443 164 V N 3.386 123.370 119.914 0.117 0.000 2.448 164 V HA 0.670 4.790 4.120 0.000 0.000 0.295 164 V C 0.290 176.495 176.094 0.185 0.000 1.025 164 V CA -0.530 61.835 62.300 0.107 0.000 0.859 164 V CB 1.621 33.473 31.823 0.049 0.000 0.988 164 V HN 1.035 nan 8.190 nan 0.000 0.431 165 E N 3.372 123.648 120.200 0.127 0.000 2.197 165 E HA 0.670 5.021 4.350 0.000 0.000 0.281 165 E C -0.853 175.832 176.600 0.141 0.000 0.995 165 E CA -0.454 56.029 56.400 0.138 0.000 0.808 165 E CB 1.854 31.597 29.700 0.070 0.000 1.093 165 E HN 0.602 nan 8.360 nan 0.000 0.394 166 V N 3.476 123.516 119.914 0.209 0.000 2.483 166 V HA 0.430 4.550 4.120 0.000 0.000 0.297 166 V C -0.834 175.359 176.094 0.166 0.000 1.027 166 V CA -1.209 61.194 62.300 0.172 0.000 0.855 166 V CB 1.296 33.210 31.823 0.153 0.000 0.995 166 V HN 0.798 nan 8.190 nan 0.000 0.424 167 N N 2.271 121.033 118.700 0.103 0.000 2.372 167 N HA 0.671 5.411 4.740 0.000 0.000 0.291 167 N C -0.770 174.711 175.510 -0.049 0.000 1.024 167 N CA -0.421 52.619 53.050 -0.017 0.000 0.873 167 N CB 1.935 40.389 38.487 -0.056 0.000 1.206 167 N HN 0.605 nan 8.380 nan 0.000 0.486 168 S N 1.174 116.774 115.700 -0.168 0.000 2.501 168 S HA 0.584 5.054 4.470 0.000 0.000 0.301 168 S C -1.286 173.103 174.600 -0.352 0.000 1.096 168 S CA -0.565 57.580 58.200 -0.092 0.000 1.063 168 S CB 0.518 63.743 63.200 0.043 0.000 1.042 168 S HN 0.394 nan 8.310 nan 0.000 0.494 169 Y N 0.037 120.370 120.300 0.055 0.000 2.545 169 Y HA 0.607 5.157 4.550 0.000 0.000 0.348 169 Y C -0.489 175.430 175.900 0.033 0.000 1.002 169 Y CA -1.087 57.040 58.100 0.045 0.000 1.039 169 Y CB 1.442 39.920 38.460 0.031 0.000 1.271 169 Y HN 0.310 nan 8.280 nan 0.000 0.467 170 V N 2.365 122.399 119.914 0.200 0.000 2.407 170 V HA 0.676 4.796 4.120 0.000 0.000 0.291 170 V C 0.568 176.735 176.094 0.122 0.000 1.018 170 V CA -0.207 62.169 62.300 0.126 0.000 0.842 170 V CB 0.613 32.487 31.823 0.084 0.000 0.996 170 V HN 1.138 nan 8.190 nan 0.000 0.426 171 G N 4.514 113.367 108.800 0.089 0.000 2.622 171 G HA2 -0.291 3.669 3.960 0.000 0.000 0.307 171 G HA3 -0.291 3.669 3.960 0.000 0.000 0.307 171 G C 0.789 175.731 174.900 0.070 0.000 1.226 171 G CA 1.311 46.448 45.100 0.061 0.000 0.997 171 G HN 1.192 nan 8.290 nan 0.000 0.551 172 E N 1.312 121.552 120.200 0.067 0.000 2.474 172 E HA 0.339 4.690 4.350 0.000 0.000 0.194 172 E C 1.227 177.945 176.600 0.198 0.000 1.041 172 E CA 1.447 57.886 56.400 0.064 0.000 0.874 172 E CB -0.207 29.511 29.700 0.029 0.000 0.914 172 E HN 1.022 nan 8.360 nan 0.000 0.498 173 E N 0.872 121.198 120.200 0.209 0.000 2.197 173 E HA 0.378 4.728 4.350 0.000 0.000 0.281 173 E C -0.364 176.345 176.600 0.183 0.000 0.995 173 E CA -0.984 55.533 56.400 0.195 0.000 0.808 173 E CB 0.982 30.746 29.700 0.107 0.000 1.093 173 E HN 0.204 nan 8.360 nan 0.000 0.394 174 I N 2.439 123.039 120.570 0.051 0.000 2.741 174 I HA -0.123 4.047 4.170 0.000 0.000 0.288 174 I C 1.120 177.194 176.117 -0.072 0.000 1.192 174 I CA -0.014 61.153 61.300 -0.222 0.000 1.426 174 I CB 0.188 38.062 38.000 -0.210 0.000 1.367 174 I HN 0.512 nan 8.210 nan 0.000 0.563 175 V N 2.964 122.843 119.914 -0.058 0.000 3.635 175 V HA 0.495 4.615 4.120 0.000 0.000 0.266 175 V C 0.115 176.301 176.094 0.153 0.000 1.316 175 V CA 0.092 62.432 62.300 0.066 0.000 1.060 175 V CB -0.551 31.328 31.823 0.093 0.000 0.820 175 V HN 0.721 nan 8.190 nan 0.000 0.447 176 F N 0.172 120.039 119.950 -0.138 0.000 2.672 176 F HA 0.712 5.239 4.527 0.000 0.000 0.311 176 F C -1.055 174.627 175.800 -0.197 0.000 1.113 176 F CA -0.063 57.832 58.000 -0.175 0.000 0.996 176 F CB 1.705 40.611 39.000 -0.158 0.000 1.286 176 F HN -0.063 nan 8.300 nan 0.000 0.441 177 S N 3.357 118.505 115.700 -0.920 0.000 2.548 177 S HA 0.905 5.375 4.470 0.000 0.000 0.276 177 S C -1.017 173.038 174.600 -0.908 0.000 1.129 177 S CA 0.092 57.913 58.200 -0.631 0.000 0.931 177 S CB 1.644 64.630 63.200 -0.357 0.000 1.068 177 S HN 1.453 nan 8.310 nan 0.000 0.480 178 G N 2.657 111.220 108.800 -0.394 0.000 2.766 178 G HA2 0.550 4.510 3.960 0.000 0.000 0.297 178 G HA3 0.550 4.510 3.960 0.000 0.000 0.297 178 G C -1.739 173.116 174.900 -0.076 0.000 1.431 178 G CA -0.815 44.098 45.100 -0.313 0.000 1.042 178 G HN 0.760 nan 8.290 nan 0.000 0.542 179 R N 1.298 121.653 120.500 -0.243 0.000 2.255 179 R HA 0.637 4.977 4.340 0.000 0.000 0.326 179 R C -1.228 174.930 176.300 -0.237 0.000 0.986 179 R CA -0.578 55.468 56.100 -0.090 0.000 0.847 179 R CB 0.625 30.879 30.300 -0.075 0.000 1.111 179 R HN 0.294 nan 8.270 nan 0.000 0.452 180 F N 2.244 122.205 119.950 0.018 0.000 2.458 180 F HA 0.269 4.796 4.527 0.000 0.000 0.336 180 F C -0.188 175.626 175.800 0.023 0.000 1.114 180 F CA -0.789 57.230 58.000 0.031 0.000 0.987 180 F CB 1.906 40.917 39.000 0.018 0.000 1.130 180 F HN 0.440 nan 8.300 nan 0.000 0.458 181 D N 4.168 124.655 120.400 0.145 0.000 2.443 181 D HA 0.343 4.983 4.640 0.000 0.000 0.221 181 D C -0.388 175.976 176.300 0.106 0.000 1.097 181 D CA -0.160 53.899 54.000 0.098 0.000 0.865 181 D CB 0.654 41.485 40.800 0.052 0.000 1.034 181 D HN 0.124 nan 8.370 nan 0.000 0.511 182 M N 2.032 121.688 119.600 0.093 0.000 2.363 182 M HA 0.393 4.873 4.480 0.000 0.000 0.343 182 M C 0.237 176.567 176.300 0.050 0.000 1.165 182 M CA -0.801 54.544 55.300 0.075 0.000 1.046 182 M CB -0.064 32.572 32.600 0.059 0.000 1.648 182 M HN 0.362 nan 8.290 nan 0.000 0.452 183 Y N 0.000 120.326 120.300 0.044 0.000 2.660 183 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 183 Y CA 0.000 58.119 58.100 0.032 0.000 1.940 183 Y CB 0.000 38.479 38.460 0.031 0.000 1.050 183 Y HN 0.000 nan 8.280 nan 0.000 0.758