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 1cj1_1_F DATA FIRST_RESID 57 DATA SEQUENCE PHPWFFGKIP RAKAEEMLSK QRHDGAFLIR ESESAPGDFS LSVKFGNDVQ DATA SEQUENCE HFKVLRDGAG KYFLWVVKFN SLNELVDYHR STSVSRNQQI FLRDIE 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 57 P HA 0.000 nan 4.420 nan 0.000 0.216 57 P C 0.000 177.033 177.300 -0.445 0.000 1.155 57 P CA 0.000 62.862 63.100 -0.397 0.000 0.800 57 P CB 0.000 31.547 31.700 -0.256 0.000 0.726 58 H N 3.129 121.985 119.070 -0.356 0.000 2.886 58 H HA 0.099 4.655 4.556 0.000 0.000 0.329 58 H C -1.298 173.733 175.328 -0.494 0.000 1.044 58 H CA -0.536 55.175 56.048 -0.563 0.000 1.456 58 H CB 0.664 29.666 29.762 -1.268 0.000 1.464 58 H HN 0.298 nan 8.280 nan 0.000 0.573 59 P HA -0.035 nan 4.420 nan 0.000 0.245 59 P C 0.861 178.213 177.300 0.087 0.000 1.206 59 P CA 0.622 63.694 63.100 -0.047 0.000 0.781 59 P CB 0.211 31.954 31.700 0.072 0.000 0.994 60 W N -2.202 119.183 121.300 0.142 0.000 3.220 60 W HA 0.337 4.997 4.660 0.000 0.000 0.328 60 W C -0.428 176.262 176.519 0.284 0.000 1.205 60 W CA -0.695 56.690 57.345 0.066 0.000 1.773 60 W CB -0.860 28.415 29.460 -0.309 0.000 1.086 60 W HN -0.217 nan 8.180 nan 0.000 0.622 61 F N 2.230 122.193 119.950 0.021 0.000 2.368 61 F HA 0.330 4.857 4.527 0.000 0.000 0.362 61 F C -0.139 175.705 175.800 0.074 0.000 1.137 61 F CA -1.299 56.761 58.000 0.099 0.000 1.161 61 F CB 0.218 39.073 39.000 -0.242 0.000 1.265 61 F HN -0.298 nan 8.300 nan 0.000 0.530 62 F N 4.194 123.898 119.950 -0.409 0.000 2.664 62 F HA 0.329 4.856 4.527 0.000 0.000 0.301 62 F C 1.489 177.139 175.800 -0.251 0.000 1.126 62 F CA -0.044 57.824 58.000 -0.221 0.000 1.373 62 F CB -0.634 38.287 39.000 -0.131 0.000 1.042 62 F HN 0.699 nan 8.300 nan 0.000 0.535 63 G N 0.853 109.374 108.800 -0.465 0.000 2.594 63 G HA2 -0.374 3.586 3.960 0.000 0.000 0.297 63 G HA3 -0.374 3.586 3.960 0.000 0.000 0.297 63 G C 0.346 175.249 174.900 0.005 0.000 1.273 63 G CA -0.136 44.976 45.100 0.020 0.000 0.974 63 G HN 0.309 nan 8.290 nan 0.000 0.552 64 K N 1.484 121.931 120.400 0.078 0.000 2.231 64 K HA 0.450 4.770 4.320 0.000 0.000 0.255 64 K C 0.627 177.251 176.600 0.040 0.000 1.108 64 K CA -0.344 55.971 56.287 0.047 0.000 0.997 64 K CB -0.592 31.937 32.500 0.047 0.000 1.549 64 K HN 0.615 nan 8.250 nan 0.000 0.419 65 I N 0.580 121.172 120.570 0.036 0.000 2.797 65 I HA 0.628 4.798 4.170 0.000 0.000 0.307 65 I C -2.584 173.536 176.117 0.005 0.000 1.033 65 I CA -2.981 58.340 61.300 0.036 0.000 1.071 65 I CB 1.934 39.975 38.000 0.068 0.000 1.255 65 I HN 0.272 nan 8.210 nan 0.000 0.445 66 P HA 0.095 nan 4.420 nan 0.000 0.271 66 P C 0.242 177.524 177.300 -0.031 0.000 1.216 66 P CA -0.163 62.925 63.100 -0.020 0.000 0.776 66 P CB 1.394 33.087 31.700 -0.012 0.000 0.881 67 R N 3.210 123.669 120.500 -0.069 0.000 2.096 67 R HA -0.219 4.121 4.340 0.000 0.000 0.240 67 R C 1.957 178.240 176.300 -0.028 0.000 1.139 67 R CA 2.271 58.306 56.100 -0.110 0.000 0.952 67 R CB -1.024 29.132 30.300 -0.241 0.000 0.854 67 R HN 0.542 nan 8.270 nan 0.000 0.436 68 A N 1.356 124.163 122.820 -0.022 0.000 1.940 68 A HA -0.159 4.161 4.320 0.000 0.000 0.219 68 A C 2.013 179.606 177.584 0.014 0.000 1.176 68 A CA 1.557 53.599 52.037 0.008 0.000 0.631 68 A CB -0.343 18.657 19.000 0.000 0.000 0.814 68 A HN 0.254 nan 8.150 nan 0.000 0.446 69 K N -0.167 120.237 120.400 0.007 0.000 2.097 69 K HA 0.010 4.330 4.320 0.000 0.000 0.205 69 K C 2.259 178.859 176.600 -0.000 0.000 1.050 69 K CA 1.218 57.511 56.287 0.009 0.000 0.938 69 K CB -0.809 31.701 32.500 0.018 0.000 0.718 69 K HN 0.460 nan 8.250 nan 0.000 0.442 70 A N 1.838 124.657 122.820 -0.002 0.000 1.883 70 A HA -0.211 4.109 4.320 0.000 0.000 0.217 70 A C 2.089 179.678 177.584 0.007 0.000 1.186 70 A CA 1.674 53.696 52.037 -0.024 0.000 0.624 70 A CB -0.410 18.599 19.000 0.015 0.000 0.822 70 A HN 0.395 nan 8.150 nan 0.000 0.444 71 E N -0.639 119.599 120.200 0.063 0.000 2.038 71 E HA -0.249 4.101 4.350 0.000 0.000 0.195 71 E C 2.119 178.728 176.600 0.015 0.000 1.000 71 E CA 1.263 57.695 56.400 0.053 0.000 0.803 71 E CB -0.284 29.467 29.700 0.085 0.000 0.750 71 E HN 0.839 nan 8.360 nan 0.000 0.448 72 E N 0.863 121.071 120.200 0.013 0.000 2.097 72 E HA -0.244 4.106 4.350 0.000 0.000 0.196 72 E C 2.104 178.701 176.600 -0.004 0.000 1.000 72 E CA 1.415 57.818 56.400 0.005 0.000 0.804 72 E CB -0.041 29.663 29.700 0.008 0.000 0.740 72 E HN 0.252 nan 8.360 nan 0.000 0.454 73 M N 0.203 119.794 119.600 -0.015 0.000 2.123 73 M HA -0.087 4.393 4.480 0.000 0.000 0.263 73 M C 2.529 178.809 176.300 -0.033 0.000 1.069 73 M CA 1.070 56.356 55.300 -0.024 0.000 1.133 73 M CB -0.228 32.341 32.600 -0.052 0.000 1.356 73 M HN 0.155 nan 8.290 nan 0.000 0.415 74 L N 0.339 121.535 121.223 -0.046 0.000 2.083 74 L HA -0.182 4.158 4.340 0.000 0.000 0.209 74 L C 2.868 179.727 176.870 -0.019 0.000 1.083 74 L CA 1.519 56.336 54.840 -0.038 0.000 0.752 74 L CB -0.782 41.253 42.059 -0.040 0.000 0.899 74 L HN 0.430 nan 8.230 nan 0.000 0.433 75 S N -0.085 115.606 115.700 -0.015 0.000 2.387 75 S HA -0.247 4.223 4.470 0.000 0.000 0.230 75 S C 1.818 176.407 174.600 -0.019 0.000 1.035 75 S CA 1.172 59.364 58.200 -0.013 0.000 1.014 75 S CB -0.420 62.776 63.200 -0.007 0.000 0.836 75 S HN 0.420 nan 8.310 nan 0.000 0.466 76 K N 0.740 121.130 120.400 -0.017 0.000 2.283 76 K HA 0.065 4.385 4.320 0.000 0.000 0.202 76 K C 0.891 177.474 176.600 -0.028 0.000 1.048 76 K CA 0.505 56.781 56.287 -0.019 0.000 0.948 76 K CB -0.102 32.392 32.500 -0.010 0.000 0.742 76 K HN 0.433 nan 8.250 nan 0.000 0.458 77 Q N 0.567 120.351 119.800 -0.027 0.000 2.492 77 Q HA 0.018 4.358 4.340 0.000 0.000 0.238 77 Q C 1.147 177.097 176.000 -0.083 0.000 1.045 77 Q CA 0.673 56.456 55.803 -0.034 0.000 0.934 77 Q CB 0.694 29.431 28.738 -0.003 0.000 1.276 77 Q HN 0.199 nan 8.270 nan 0.000 0.521 78 R N 0.014 120.416 120.500 -0.164 0.000 2.128 78 R HA 0.096 4.436 4.340 0.000 0.000 0.211 78 R C 0.292 176.338 176.300 -0.423 0.000 1.067 78 R CA 0.457 56.356 56.100 -0.335 0.000 1.010 78 R CB 0.292 30.288 30.300 -0.507 0.000 0.922 78 R HN 0.530 nan 8.270 nan 0.000 0.457 79 H N 1.178 120.259 119.070 0.018 0.000 2.472 79 H HA 0.193 4.749 4.556 0.000 0.000 0.338 79 H C -0.665 174.681 175.328 0.030 0.000 1.133 79 H CA -0.919 55.141 56.048 0.020 0.000 1.216 79 H CB 1.101 30.890 29.762 0.044 0.000 1.497 79 H HN -0.061 nan 8.280 nan 0.000 0.500 80 D N 1.045 121.522 120.400 0.128 0.000 2.458 80 D HA 0.184 4.824 4.640 0.000 0.000 0.243 80 D C 1.480 177.897 176.300 0.194 0.000 1.146 80 D CA 1.285 55.340 54.000 0.092 0.000 0.877 80 D CB 0.937 41.697 40.800 -0.067 0.000 1.176 80 D HN 0.947 nan 8.370 nan 0.000 0.461 81 G N 1.028 109.957 108.800 0.215 0.000 2.201 81 G HA2 -0.143 3.817 3.960 0.000 0.000 0.212 81 G HA3 -0.143 3.817 3.960 0.000 0.000 0.212 81 G C 0.478 175.536 174.900 0.263 0.000 0.994 81 G CA 0.036 45.255 45.100 0.199 0.000 0.644 81 G HN 0.846 nan 8.290 nan 0.000 0.508 82 A N 0.464 123.437 122.820 0.255 0.000 2.520 82 A HA 0.675 4.995 4.320 0.000 0.000 0.245 82 A C 0.092 177.860 177.584 0.306 0.000 1.072 82 A CA 1.102 53.300 52.037 0.269 0.000 0.761 82 A CB -0.232 18.865 19.000 0.161 0.000 1.004 82 A HN 1.805 nan 8.150 nan 0.000 0.499 83 F N 0.653 120.614 119.950 0.018 0.000 2.754 83 F HA 0.826 5.353 4.527 0.000 0.000 0.320 83 F C -1.275 174.509 175.800 -0.027 0.000 1.156 83 F CA -1.929 56.055 58.000 -0.026 0.000 0.950 83 F CB 0.955 39.922 39.000 -0.055 0.000 1.388 83 F HN 0.688 nan 8.300 nan 0.000 0.485 84 L N 0.069 121.194 121.223 -0.162 0.000 2.582 84 L HA 0.721 5.061 4.340 0.000 0.000 0.257 84 L C -1.941 174.980 176.870 0.086 0.000 0.974 84 L CA -0.987 53.706 54.840 -0.246 0.000 0.851 84 L CB 1.708 43.399 42.059 -0.613 0.000 1.424 84 L HN 0.640 nan 8.230 nan 0.000 0.412 85 I N 2.155 122.852 120.570 0.211 0.000 2.412 85 I HA 0.618 4.788 4.170 0.000 0.000 0.296 85 I C -0.024 176.103 176.117 0.016 0.000 0.987 85 I CA -0.244 61.160 61.300 0.173 0.000 1.180 85 I CB 1.640 39.812 38.000 0.287 0.000 1.340 85 I HN 0.932 nan 8.210 nan 0.000 0.455 86 R N 4.432 124.955 120.500 0.039 0.000 2.888 86 R HA 0.629 4.969 4.340 0.000 0.000 0.266 86 R C -0.949 175.404 176.300 0.087 0.000 1.020 86 R CA -0.881 55.209 56.100 -0.017 0.000 0.963 86 R CB 2.000 32.299 30.300 -0.002 0.000 1.197 86 R HN 0.436 nan 8.270 nan 0.000 0.481 87 E N 1.101 121.328 120.200 0.046 0.000 2.283 87 E HA 0.101 4.451 4.350 0.000 0.000 0.278 87 E C -0.623 175.939 176.600 -0.064 0.000 1.027 87 E CA -0.436 55.966 56.400 0.003 0.000 0.843 87 E CB 1.751 31.466 29.700 0.026 0.000 1.062 87 E HN 0.446 nan 8.360 nan 0.000 0.401 88 S N 1.752 117.375 115.700 -0.129 0.000 2.562 88 S HA -0.018 4.452 4.470 0.000 0.000 0.281 88 S C 0.877 175.425 174.600 -0.087 0.000 1.333 88 S CA 0.003 58.143 58.200 -0.100 0.000 1.052 88 S CB 0.616 63.750 63.200 -0.110 0.000 0.884 88 S HN 0.491 nan 8.310 nan 0.000 0.506 89 E N 1.582 121.738 120.200 -0.074 0.000 2.127 89 E HA -0.043 4.307 4.350 0.000 0.000 0.191 89 E C 2.057 178.620 176.600 -0.061 0.000 0.964 89 E CA 0.821 57.186 56.400 -0.059 0.000 0.832 89 E CB 0.017 29.687 29.700 -0.050 0.000 0.790 89 E HN 0.791 nan 8.360 nan 0.000 0.465 90 S N 0.304 115.962 115.700 -0.071 0.000 2.436 90 S HA 0.094 4.564 4.470 0.000 0.000 0.228 90 S C 0.973 175.534 174.600 -0.065 0.000 1.014 90 S CA 0.357 58.518 58.200 -0.065 0.000 0.950 90 S CB 0.406 63.563 63.200 -0.071 0.000 0.784 90 S HN 0.128 nan 8.310 nan 0.000 0.504 91 A N 2.314 125.088 122.820 -0.077 0.000 2.709 91 A HA 0.695 5.015 4.320 0.000 0.000 0.332 91 A C -3.032 174.495 177.584 -0.096 0.000 1.241 91 A CA -1.754 50.236 52.037 -0.077 0.000 0.782 91 A CB 0.541 19.494 19.000 -0.079 0.000 1.109 91 A HN 0.221 nan 8.150 nan 0.000 0.472 92 P HA 0.225 nan 4.420 nan 0.000 0.261 92 P C 1.205 178.437 177.300 -0.113 0.000 1.183 92 P CA 2.307 65.353 63.100 -0.090 0.000 0.761 92 P CB 0.810 32.475 31.700 -0.059 0.000 0.785 93 G N 1.917 110.617 108.800 -0.168 0.000 2.176 93 G HA2 -0.190 3.770 3.960 0.000 0.000 0.253 93 G HA3 -0.190 3.770 3.960 0.000 0.000 0.253 93 G C -0.098 174.626 174.900 -0.293 0.000 0.979 93 G CA -0.254 44.727 45.100 -0.198 0.000 0.641 93 G HN 0.496 nan 8.290 nan 0.000 0.530 94 D N -0.343 119.870 120.400 -0.312 0.000 2.248 94 D HA 0.699 5.339 4.640 0.000 0.000 0.246 94 D C 0.087 176.148 176.300 -0.398 0.000 1.027 94 D CA -0.325 53.522 54.000 -0.255 0.000 0.853 94 D CB 0.900 41.625 40.800 -0.124 0.000 1.243 94 D HN 0.017 nan 8.370 nan 0.000 0.462 95 F N 0.214 120.185 119.950 0.035 0.000 2.408 95 F HA 0.544 5.071 4.527 0.000 0.000 0.325 95 F C 0.793 176.588 175.800 -0.009 0.000 1.082 95 F CA -0.404 57.609 58.000 0.022 0.000 1.032 95 F CB 1.377 40.397 39.000 0.032 0.000 1.259 95 F HN 0.006 nan 8.300 nan 0.000 0.503 96 S N 1.762 117.580 115.700 0.196 0.000 2.547 96 S HA 0.547 5.017 4.470 0.000 0.000 0.281 96 S C -1.695 172.990 174.600 0.142 0.000 1.118 96 S CA -0.527 57.741 58.200 0.113 0.000 0.947 96 S CB 1.809 65.031 63.200 0.037 0.000 1.053 96 S HN 0.454 nan 8.310 nan 0.000 0.482 97 L N 3.191 124.504 121.223 0.150 0.000 2.272 97 L HA 0.697 5.037 4.340 0.000 0.000 0.289 97 L C -0.533 176.482 176.870 0.241 0.000 1.032 97 L CA 0.225 55.155 54.840 0.150 0.000 0.810 97 L CB 1.036 43.113 42.059 0.029 0.000 1.205 97 L HN 0.550 nan 8.230 nan 0.000 0.422 98 S N 3.983 119.808 115.700 0.209 0.000 2.473 98 S HA 0.870 5.340 4.470 0.000 0.000 0.307 98 S C -0.922 173.761 174.600 0.138 0.000 1.094 98 S CA -0.553 57.748 58.200 0.169 0.000 1.070 98 S CB 1.623 64.918 63.200 0.160 0.000 1.019 98 S HN 0.481 nan 8.310 nan 0.000 0.480 99 V N 2.679 122.654 119.914 0.100 0.000 2.841 99 V HA 0.526 4.646 4.120 0.000 0.000 0.310 99 V C -0.201 175.955 176.094 0.104 0.000 1.090 99 V CA -1.131 61.255 62.300 0.143 0.000 0.930 99 V CB 1.945 33.862 31.823 0.157 0.000 1.014 99 V HN 0.762 nan 8.190 nan 0.000 0.425 100 K N 2.251 122.727 120.400 0.127 0.000 2.218 100 K HA 0.563 4.883 4.320 0.000 0.000 0.276 100 K C -1.814 174.922 176.600 0.226 0.000 1.022 100 K CA -0.304 56.053 56.287 0.117 0.000 0.946 100 K CB 0.842 33.388 32.500 0.077 0.000 1.000 100 K HN 0.643 nan 8.250 nan 0.000 0.468 101 F N 3.920 123.877 119.950 0.011 0.000 3.152 101 F HA 0.286 4.813 4.527 0.000 0.000 0.367 101 F C 0.049 175.856 175.800 0.010 0.000 1.272 101 F CA 0.713 58.725 58.000 0.020 0.000 1.172 101 F CB 0.844 39.858 39.000 0.024 0.000 1.552 101 F HN 0.905 nan 8.300 nan 0.000 0.616 102 G N 5.018 113.578 108.800 -0.401 0.000 2.547 102 G HA2 -0.382 3.578 3.960 0.000 0.000 0.271 102 G HA3 -0.382 3.578 3.960 0.000 0.000 0.271 102 G C 0.690 175.546 174.900 -0.073 0.000 1.209 102 G CA 0.329 45.279 45.100 -0.250 0.000 0.959 102 G HN 0.604 nan 8.290 nan 0.000 0.563 103 N N 2.322 121.010 118.700 -0.020 0.000 2.331 103 N HA 0.071 4.811 4.740 0.000 0.000 0.180 103 N C 0.655 176.175 175.510 0.017 0.000 1.019 103 N CA 1.771 54.819 53.050 -0.004 0.000 0.881 103 N CB -0.296 38.193 38.487 0.003 0.000 0.972 103 N HN 0.819 nan 8.380 nan 0.000 0.435 104 D N -0.452 119.979 120.400 0.050 0.000 2.387 104 D HA 0.438 5.078 4.640 0.000 0.000 0.255 104 D C -0.375 175.952 176.300 0.045 0.000 1.081 104 D CA -0.728 53.299 54.000 0.045 0.000 0.994 104 D CB 1.323 42.151 40.800 0.046 0.000 1.127 104 D HN -0.303 nan 8.370 nan 0.000 0.513 105 V N 0.330 120.231 119.914 -0.022 0.000 2.495 105 V HA 0.309 4.429 4.120 0.000 0.000 0.298 105 V C -0.383 175.557 176.094 -0.257 0.000 1.031 105 V CA -0.742 61.496 62.300 -0.102 0.000 0.871 105 V CB 1.248 32.979 31.823 -0.153 0.000 0.988 105 V HN 0.461 nan 8.190 nan 0.000 0.432 106 Q N 3.340 122.991 119.800 -0.248 0.000 2.297 106 Q HA 0.618 4.958 4.340 0.000 0.000 0.268 106 Q C -1.310 174.402 176.000 -0.479 0.000 1.045 106 Q CA -0.885 54.715 55.803 -0.339 0.000 0.861 106 Q CB 2.433 31.058 28.738 -0.189 0.000 1.344 106 Q HN 0.682 nan 8.270 nan 0.000 0.452 107 H N 0.912 119.832 119.070 -0.251 0.000 2.589 107 H HA 0.413 4.969 4.556 0.000 0.000 0.351 107 H C -1.218 173.906 175.328 -0.339 0.000 1.074 107 H CA -0.424 55.539 56.048 -0.141 0.000 1.203 107 H CB 0.871 30.565 29.762 -0.112 0.000 1.558 107 H HN 0.436 nan 8.280 nan 0.000 0.522 108 F N 1.333 121.280 119.950 -0.005 0.000 2.458 108 F HA 0.255 4.782 4.527 0.000 0.000 0.336 108 F C 0.761 176.485 175.800 -0.127 0.000 1.114 108 F CA -0.962 56.964 58.000 -0.124 0.000 0.987 108 F CB 1.547 40.412 39.000 -0.225 0.000 1.130 108 F HN 0.286 nan 8.300 nan 0.000 0.458 109 K N 2.371 122.754 120.400 -0.028 0.000 2.368 109 K HA 0.415 4.735 4.320 0.000 0.000 0.282 109 K C -1.010 175.543 176.600 -0.077 0.000 1.035 109 K CA -0.293 55.964 56.287 -0.050 0.000 0.973 109 K CB 0.717 33.162 32.500 -0.092 0.000 0.957 109 K HN 0.519 nan 8.250 nan 0.000 0.474 110 V N 6.571 126.466 119.914 -0.031 0.000 2.427 110 V HA 0.085 4.205 4.120 0.000 0.000 0.268 110 V C 0.349 176.365 176.094 -0.130 0.000 1.046 110 V CA -0.640 61.621 62.300 -0.065 0.000 0.970 110 V CB 0.468 32.328 31.823 0.060 0.000 1.001 110 V HN 0.664 nan 8.190 nan 0.000 0.476 111 L N 5.483 126.472 121.223 -0.390 0.000 2.468 111 L HA 0.606 4.946 4.340 0.000 0.000 0.254 111 L C 0.357 176.885 176.870 -0.570 0.000 1.171 111 L CA -0.007 54.486 54.840 -0.578 0.000 0.809 111 L CB 0.505 41.883 42.059 -1.135 0.000 1.155 111 L HN 0.585 nan 8.230 nan 0.000 0.473 112 R N 0.544 120.826 120.500 -0.364 0.000 2.564 112 R HA 0.247 4.587 4.340 0.000 0.000 0.284 112 R C -1.127 175.198 176.300 0.042 0.000 1.031 112 R CA -0.557 55.458 56.100 -0.141 0.000 0.904 112 R CB 2.145 32.406 30.300 -0.065 0.000 1.199 112 R HN 0.809 nan 8.270 nan 0.000 0.443 113 D N 1.678 122.219 120.400 0.236 0.000 2.469 113 D HA 0.115 4.755 4.640 0.000 0.000 0.278 113 D C 1.161 177.515 176.300 0.091 0.000 1.231 113 D CA -0.247 53.895 54.000 0.238 0.000 1.075 113 D CB 0.024 40.977 40.800 0.254 0.000 1.121 113 D HN 0.529 nan 8.370 nan 0.000 0.571 114 G N -1.508 107.332 108.800 0.067 0.000 2.534 114 G HA2 0.079 4.039 3.960 0.000 0.000 0.217 114 G HA3 0.079 4.039 3.960 0.000 0.000 0.217 114 G C 1.210 176.119 174.900 0.015 0.000 1.128 114 G CA 0.615 45.735 45.100 0.032 0.000 0.784 114 G HN 0.623 nan 8.290 nan 0.000 0.542 115 A N -0.328 122.501 122.820 0.015 0.000 2.251 115 A HA 0.488 4.808 4.320 0.000 0.000 0.209 115 A C 2.010 179.582 177.584 -0.021 0.000 1.187 115 A CA 1.159 53.195 52.037 -0.001 0.000 0.823 115 A CB -0.393 18.605 19.000 -0.003 0.000 0.846 115 A HN 1.434 nan 8.150 nan 0.000 0.486 116 G N -0.162 108.619 108.800 -0.033 0.000 2.162 116 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 116 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 116 G C 0.243 175.014 174.900 -0.215 0.000 0.976 116 G CA 0.490 45.523 45.100 -0.111 0.000 0.655 116 G HN 0.556 nan 8.290 nan 0.000 0.533 117 K N -0.224 120.127 120.400 -0.082 0.000 2.219 117 K HA 0.450 4.770 4.320 0.000 0.000 0.258 117 K C -0.082 176.507 176.600 -0.019 0.000 1.008 117 K CA 0.006 56.268 56.287 -0.041 0.000 0.928 117 K CB 0.627 33.177 32.500 0.084 0.000 0.983 117 K HN 0.293 nan 8.250 nan 0.000 0.484 118 Y N 0.304 120.761 120.300 0.262 0.000 2.496 118 Y HA 0.541 5.091 4.550 0.000 0.000 0.331 118 Y C 0.165 176.307 175.900 0.403 0.000 1.140 118 Y CA -0.909 57.301 58.100 0.184 0.000 1.166 118 Y CB 1.048 39.572 38.460 0.107 0.000 1.249 118 Y HN 0.604 nan 8.280 nan 0.000 0.479 119 F N -2.531 117.618 119.950 0.331 0.000 2.858 119 F HA 0.517 5.044 4.527 0.000 0.000 0.319 119 F C -1.331 174.534 175.800 0.108 0.000 1.166 119 F CA -1.274 56.905 58.000 0.299 0.000 0.899 119 F CB 0.723 39.848 39.000 0.209 0.000 1.332 119 F HN 0.290 nan 8.300 nan 0.000 0.461 120 L N -1.342 120.049 121.223 0.280 0.000 2.526 120 L HA 0.289 4.629 4.340 0.000 0.000 0.210 120 L C 0.662 177.422 176.870 -0.183 0.000 1.048 120 L CA 0.616 55.350 54.840 -0.177 0.000 0.852 120 L CB 0.338 42.139 42.059 -0.431 0.000 1.128 120 L HN 0.811 nan 8.230 nan 0.000 0.482 121 W N -2.752 118.797 121.300 0.416 0.000 4.366 121 W HA 0.257 4.917 4.660 0.000 0.000 0.201 121 W C 1.612 178.260 176.519 0.214 0.000 0.994 121 W CA 0.199 57.724 57.345 0.300 0.000 2.324 121 W CB 0.577 30.150 29.460 0.188 0.000 1.011 121 W HN -0.349 nan 8.180 nan 0.000 0.846 122 V N -0.606 119.543 119.914 0.392 0.000 3.161 122 V HA 0.253 4.373 4.120 0.000 0.000 0.228 122 V C 0.005 176.017 176.094 -0.137 0.000 1.415 122 V CA 0.092 62.403 62.300 0.017 0.000 1.285 122 V CB -0.026 31.820 31.823 0.038 0.000 1.100 122 V HN -0.223 nan 8.190 nan 0.000 0.478 123 V N 3.450 123.350 119.914 -0.023 0.000 2.529 123 V HA 0.224 4.344 4.120 0.000 0.000 0.292 123 V C 0.292 176.154 176.094 -0.387 0.000 1.028 123 V CA 0.085 62.242 62.300 -0.239 0.000 1.074 123 V CB 0.439 32.090 31.823 -0.286 0.000 0.958 123 V HN 0.346 nan 8.190 nan 0.000 0.481 124 K N 4.050 124.158 120.400 -0.487 0.000 2.154 124 K HA 0.697 5.017 4.320 0.000 0.000 0.264 124 K C -0.821 175.302 176.600 -0.796 0.000 1.008 124 K CA 0.015 56.093 56.287 -0.349 0.000 0.937 124 K CB 0.679 33.054 32.500 -0.208 0.000 1.002 124 K HN 0.448 nan 8.250 nan 0.000 0.469 125 F N -0.012 120.023 119.950 0.142 0.000 2.599 125 F HA 0.332 4.859 4.527 0.000 0.000 0.311 125 F C 0.831 176.743 175.800 0.186 0.000 1.076 125 F CA -0.898 57.175 58.000 0.122 0.000 0.937 125 F CB 1.533 40.605 39.000 0.119 0.000 1.282 125 F HN 0.479 nan 8.300 nan 0.000 0.460 126 N N 0.854 119.745 118.700 0.319 0.000 2.295 126 N HA 0.129 4.869 4.740 0.000 0.000 0.221 126 N C -0.722 175.021 175.510 0.388 0.000 1.129 126 N CA 0.090 53.297 53.050 0.263 0.000 0.836 126 N CB 0.533 39.109 38.487 0.147 0.000 1.040 126 N HN 0.533 nan 8.380 nan 0.000 0.494 127 S N -1.195 114.813 115.700 0.514 0.000 2.606 127 S HA 0.193 4.663 4.470 0.000 0.000 0.290 127 S C 0.475 175.079 174.600 0.008 0.000 1.103 127 S CA -0.856 57.562 58.200 0.363 0.000 0.870 127 S CB 0.468 63.803 63.200 0.226 0.000 1.077 127 S HN -0.009 nan 8.310 nan 0.000 0.448 128 L N 2.161 123.144 121.223 -0.401 0.000 2.081 128 L HA -0.159 4.181 4.340 0.000 0.000 0.212 128 L C 2.665 179.417 176.870 -0.197 0.000 1.080 128 L CA 2.051 56.609 54.840 -0.470 0.000 0.754 128 L CB -0.832 40.960 42.059 -0.446 0.000 0.893 128 L HN 0.918 nan 8.230 nan 0.000 0.433 129 N N -0.002 118.716 118.700 0.029 0.000 2.043 129 N HA -0.231 4.509 4.740 0.000 0.000 0.193 129 N C 1.771 177.262 175.510 -0.032 0.000 1.037 129 N CA 1.497 54.611 53.050 0.107 0.000 0.851 129 N CB 0.111 38.719 38.487 0.200 0.000 1.027 129 N HN 0.382 nan 8.380 nan 0.000 0.422 130 E N 0.802 121.012 120.200 0.017 0.000 2.028 130 E HA -0.190 4.160 4.350 0.000 0.000 0.191 130 E C 2.173 178.633 176.600 -0.232 0.000 0.988 130 E CA 0.816 57.236 56.400 0.033 0.000 0.799 130 E CB -0.209 29.626 29.700 0.225 0.000 0.755 130 E HN 0.370 nan 8.360 nan 0.000 0.447 131 L N 0.943 121.860 121.223 -0.510 0.000 2.051 131 L HA -0.241 4.099 4.340 0.000 0.000 0.214 131 L C 2.329 178.867 176.870 -0.552 0.000 1.076 131 L CA 1.207 55.374 54.840 -1.122 0.000 0.758 131 L CB -0.178 41.401 42.059 -0.801 0.000 0.890 131 L HN 0.032 nan 8.230 nan 0.000 0.433 132 V N 0.203 119.819 119.914 -0.496 0.000 2.295 132 V HA -0.300 3.820 4.120 0.000 0.000 0.246 132 V C 2.221 178.088 176.094 -0.378 0.000 1.049 132 V CA 2.184 64.138 62.300 -0.577 0.000 1.024 132 V CB -0.636 30.616 31.823 -0.951 0.000 0.648 132 V HN 0.533 nan 8.190 nan 0.000 0.447 133 D N -1.129 119.129 120.400 -0.237 0.000 2.117 133 D HA -0.211 4.429 4.640 0.000 0.000 0.197 133 D C 1.916 178.179 176.300 -0.062 0.000 0.987 133 D CA 1.629 55.562 54.000 -0.111 0.000 0.829 133 D CB -0.390 40.398 40.800 -0.020 0.000 0.961 133 D HN 0.589 nan 8.370 nan 0.000 0.460 134 Y N 1.410 121.594 120.300 -0.193 0.000 2.151 134 Y HA -0.263 4.287 4.550 0.000 0.000 0.284 134 Y C 2.018 177.751 175.900 -0.278 0.000 1.166 134 Y CA 1.804 59.794 58.100 -0.183 0.000 1.163 134 Y CB -0.370 37.981 38.460 -0.182 0.000 0.974 134 Y HN 0.189 nan 8.280 nan 0.000 0.511 135 H N -0.119 118.965 119.070 0.023 0.000 2.543 135 H HA 0.114 4.670 4.556 0.000 0.000 0.269 135 H C 1.841 177.103 175.328 -0.110 0.000 1.005 135 H CA 0.431 56.446 56.048 -0.054 0.000 1.146 135 H CB 0.083 29.749 29.762 -0.160 0.000 1.353 135 H HN 0.422 nan 8.280 nan 0.000 0.595 136 R N 0.566 121.019 120.500 -0.077 0.000 2.235 136 R HA -0.051 4.289 4.340 0.000 0.000 0.213 136 R C 1.570 177.888 176.300 0.031 0.000 1.059 136 R CA 1.178 57.250 56.100 -0.047 0.000 0.997 136 R CB 0.367 30.620 30.300 -0.078 0.000 0.884 136 R HN 0.164 nan 8.270 nan 0.000 0.462 137 S N -2.027 113.644 115.700 -0.048 0.000 2.819 137 S HA 0.173 4.643 4.470 0.000 0.000 0.249 137 S C -0.166 174.464 174.600 0.050 0.000 1.030 137 S CA -0.573 57.549 58.200 -0.130 0.000 1.052 137 S CB 1.152 64.207 63.200 -0.242 0.000 1.017 137 S HN -0.107 nan 8.310 nan 0.000 0.576 138 T N 1.929 116.567 114.554 0.140 0.000 3.050 138 T HA 0.421 4.771 4.350 0.000 0.000 0.310 138 T C -0.510 174.205 174.700 0.026 0.000 0.978 138 T CA -0.412 61.726 62.100 0.064 0.000 1.013 138 T CB 1.528 70.137 68.868 -0.431 0.000 1.000 138 T HN 0.251 nan 8.240 nan 0.000 0.447 139 S N 1.862 117.425 115.700 -0.228 0.000 2.643 139 S HA -0.018 4.452 4.470 0.000 0.000 0.310 139 S C 1.470 176.029 174.600 -0.069 0.000 1.253 139 S CA -0.118 57.781 58.200 -0.502 0.000 1.047 139 S CB 0.302 63.205 63.200 -0.494 0.000 0.767 139 S HN 0.570 nan 8.310 nan 0.000 0.498 140 V N 4.150 123.971 119.914 -0.155 0.000 3.129 140 V HA 0.109 4.229 4.120 0.000 0.000 0.259 140 V C 1.073 177.134 176.094 -0.054 0.000 1.116 140 V CA 1.398 63.583 62.300 -0.193 0.000 1.127 140 V CB 0.265 31.755 31.823 -0.555 0.000 0.742 140 V HN 0.823 nan 8.190 nan 0.000 0.474 141 S N -1.038 114.635 115.700 -0.044 0.000 2.648 141 S HA 0.483 4.953 4.470 0.000 0.000 0.305 141 S C 0.623 175.156 174.600 -0.112 0.000 1.094 141 S CA -0.696 57.568 58.200 0.106 0.000 0.983 141 S CB 1.792 65.006 63.200 0.024 0.000 1.101 141 S HN 0.304 nan 8.310 nan 0.000 0.514 142 R N 0.888 121.273 120.500 -0.193 0.000 2.308 142 R HA 0.266 4.606 4.340 0.000 0.000 0.202 142 R C 1.050 177.244 176.300 -0.176 0.000 0.898 142 R CA 0.141 56.066 56.100 -0.293 0.000 1.046 142 R CB 0.029 30.015 30.300 -0.522 0.000 1.026 142 R HN 0.550 nan 8.270 nan 0.000 0.512 143 N N 0.732 119.355 118.700 -0.127 0.000 2.319 143 N HA -0.023 4.717 4.740 0.000 0.000 0.189 143 N C 0.330 175.780 175.510 -0.101 0.000 1.042 143 N CA 0.894 53.886 53.050 -0.097 0.000 0.879 143 N CB -0.027 38.413 38.487 -0.079 0.000 1.052 143 N HN 0.065 nan 8.380 nan 0.000 0.446 144 Q N 0.553 120.260 119.800 -0.155 0.000 2.199 144 Q HA 0.340 4.680 4.340 0.000 0.000 0.232 144 Q C -0.506 175.396 176.000 -0.163 0.000 0.969 144 Q CA -0.383 55.330 55.803 -0.151 0.000 0.925 144 Q CB 0.781 29.350 28.738 -0.282 0.000 1.198 144 Q HN 0.033 nan 8.270 nan 0.000 0.494 145 Q N 1.170 120.924 119.800 -0.076 0.000 2.430 145 Q HA 0.419 4.759 4.340 0.000 0.000 0.245 145 Q C -0.931 174.934 176.000 -0.224 0.000 1.021 145 Q CA 0.190 55.892 55.803 -0.167 0.000 0.867 145 Q CB 0.316 29.075 28.738 0.035 0.000 1.210 145 Q HN 0.528 nan 8.270 nan 0.000 0.487 146 I N 2.997 123.281 120.570 -0.477 0.000 2.418 146 I HA 0.412 4.582 4.170 0.000 0.000 0.287 146 I C -0.655 175.077 176.117 -0.643 0.000 1.008 146 I CA -0.766 60.349 61.300 -0.309 0.000 1.104 146 I CB 0.946 38.840 38.000 -0.177 0.000 1.264 146 I HN 0.246 nan 8.210 nan 0.000 0.438 147 F N 5.591 125.559 119.950 0.030 0.000 2.469 147 F HA 0.508 5.035 4.527 0.000 0.000 0.332 147 F C 0.202 175.953 175.800 -0.080 0.000 1.103 147 F CA -0.757 57.219 58.000 -0.041 0.000 0.979 147 F CB 1.453 40.429 39.000 -0.041 0.000 1.137 147 F HN 0.175 nan 8.300 nan 0.000 0.463 148 L N 4.429 125.615 121.223 -0.061 0.000 2.456 148 L HA 0.462 4.802 4.340 0.000 0.000 0.272 148 L C 0.039 176.899 176.870 -0.018 0.000 1.189 148 L CA -0.185 54.489 54.840 -0.277 0.000 0.846 148 L CB 0.333 41.819 42.059 -0.955 0.000 1.111 148 L HN 0.689 nan 8.230 nan 0.000 0.475 149 R N 0.081 120.712 120.500 0.219 0.000 2.651 149 R HA 0.466 4.806 4.340 0.000 0.000 0.278 149 R C -1.655 174.929 176.300 0.473 0.000 1.010 149 R CA -1.087 55.185 56.100 0.286 0.000 0.896 149 R CB 1.352 31.759 30.300 0.178 0.000 1.211 149 R HN 0.303 nan 8.270 nan 0.000 0.456 150 D N 2.315 122.938 120.400 0.371 0.000 2.455 150 D HA 0.070 4.710 4.640 0.000 0.000 0.241 150 D C 0.517 176.915 176.300 0.163 0.000 1.138 150 D CA -0.056 54.098 54.000 0.257 0.000 0.877 150 D CB 0.824 41.766 40.800 0.237 0.000 1.187 150 D HN 0.481 nan 8.370 nan 0.000 0.451 151 I N 1.044 121.654 120.570 0.067 0.000 3.246 151 I HA -0.042 4.128 4.170 0.000 0.000 0.280 151 I C 0.565 176.743 176.117 0.103 0.000 1.239 151 I CA 0.201 61.541 61.300 0.066 0.000 1.336 151 I CB 0.565 38.560 38.000 -0.009 0.000 1.383 151 I HN 0.319 nan 8.210 nan 0.000 0.617 152 E N 0.000 120.257 120.200 0.095 0.000 2.725 152 E HA 0.000 4.350 4.350 0.000 0.000 0.291 152 E CA 0.000 56.454 56.400 0.090 0.000 0.976 152 E CB 0.000 29.756 29.700 0.093 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440