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 3dkz_1_A DATA FIRST_RESID 39 DATA SEQUENCE TDFFGLTIPF XQLLGVVPEH SGNGTARTRL PARADLVNSR GDIHGGTLXS DATA SEQUENCE VLDFTLGAAI RGDTPEVGVA TIDXNTSFXS PGRGDLVIET RCLRRGASIA DATA SEQUENCE FCEGEIRDSA GELVAKATAT FKIIQ 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 39 T HA 0.000 nan 4.350 nan 0.000 0.228 39 T C 0.000 174.309 174.700 -0.651 0.000 1.109 39 T CA 0.000 61.795 62.100 -0.508 0.000 1.349 39 T CB 0.000 68.740 68.868 -0.213 0.000 0.612 40 D N 1.436 121.537 120.400 -0.499 0.000 2.368 40 D HA 0.157 4.797 4.640 -0.000 0.000 0.268 40 D C -1.173 174.808 176.300 -0.532 0.000 1.298 40 D CA 0.421 54.211 54.000 -0.349 0.000 0.938 40 D CB -0.126 40.540 40.800 -0.223 0.000 1.101 40 D HN 0.330 nan 8.370 nan 0.000 0.509 41 F N 4.498 124.381 119.950 -0.111 0.000 2.319 41 F HA 0.162 4.689 4.527 -0.000 0.000 0.356 41 F C 0.309 176.144 175.800 0.058 0.000 1.100 41 F CA -0.938 56.987 58.000 -0.125 0.000 1.220 41 F CB 0.082 39.066 39.000 -0.027 0.000 1.506 41 F HN 0.211 nan 8.300 nan 0.000 0.512 42 F N 0.919 121.034 119.950 0.274 0.000 3.100 42 F HA -0.226 4.301 4.527 0.000 0.000 0.283 42 F C 1.230 177.100 175.800 0.116 0.000 0.900 42 F CA 0.694 58.788 58.000 0.156 0.000 1.010 42 F CB -1.770 37.306 39.000 0.126 0.000 1.029 42 F HN 0.672 nan 8.300 nan 0.000 0.637 43 G N -0.856 108.063 108.800 0.199 0.000 2.143 43 G HA2 0.132 4.092 3.960 -0.000 0.000 0.175 43 G HA3 0.132 4.092 3.960 -0.000 0.000 0.175 43 G C -0.371 174.608 174.900 0.131 0.000 1.004 43 G CA -0.242 44.942 45.100 0.140 0.000 0.671 43 G HN 1.227 nan 8.290 nan 0.000 0.512 44 L N -2.811 118.505 121.223 0.156 0.000 2.724 44 L HA 0.870 5.209 4.340 -0.000 0.000 0.258 44 L C -0.358 176.613 176.870 0.168 0.000 0.967 44 L CA -0.603 54.325 54.840 0.147 0.000 0.891 44 L CB 1.341 43.501 42.059 0.168 0.000 1.456 44 L HN 0.303 nan 8.230 nan 0.000 0.416 45 T N 1.489 116.118 114.554 0.125 0.000 2.799 45 T HA 0.770 5.120 4.350 -0.000 0.000 0.286 45 T C -0.547 174.249 174.700 0.160 0.000 0.973 45 T CA -0.216 61.966 62.100 0.136 0.000 1.035 45 T CB 0.240 69.144 68.868 0.060 0.000 0.932 45 T HN 0.560 nan 8.240 nan 0.000 0.469 46 I N 7.483 128.188 120.570 0.226 0.000 2.502 46 I HA 0.286 4.456 4.170 -0.000 0.000 0.276 46 I C -1.758 174.411 176.117 0.087 0.000 1.057 46 I CA -2.405 58.946 61.300 0.085 0.000 1.163 46 I CB 1.980 39.890 38.000 -0.149 0.000 1.288 46 I HN 0.461 nan 8.210 nan 0.000 0.479 47 P HA -0.208 nan 4.420 nan 0.000 0.217 47 P C 0.472 177.843 177.300 0.118 0.000 1.148 47 P CA 1.300 64.456 63.100 0.093 0.000 0.834 47 P CB 0.112 31.861 31.700 0.082 0.000 0.783 51 L N 1.556 122.722 121.223 -0.095 0.000 2.156 51 L HA 0.091 4.430 4.340 -0.000 0.000 0.208 51 L C 1.734 178.499 176.870 -0.174 0.000 1.095 51 L CA 1.155 55.928 54.840 -0.112 0.000 0.770 51 L CB -0.219 41.792 42.059 -0.080 0.000 0.914 51 L HN 0.344 nan 8.230 nan 0.000 0.439 52 L N -0.090 120.956 121.223 -0.294 0.000 2.552 52 L HA 0.079 4.419 4.340 -0.000 0.000 0.227 52 L C 1.184 177.985 176.870 -0.115 0.000 1.146 52 L CA 0.588 55.274 54.840 -0.256 0.000 0.858 52 L CB -0.589 41.243 42.059 -0.377 0.000 0.969 52 L HN 0.499 nan 8.230 nan 0.000 0.451 53 G N 1.290 110.050 108.800 -0.067 0.000 2.333 53 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.296 53 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.296 53 G C -0.235 174.676 174.900 0.019 0.000 1.059 53 G CA 0.460 45.552 45.100 -0.014 0.000 1.050 53 G HN 0.175 nan 8.290 nan 0.000 0.508 54 V N -0.168 119.784 119.914 0.062 0.000 2.630 54 V HA 0.799 4.919 4.120 -0.000 0.000 0.305 54 V C 0.208 176.437 176.094 0.225 0.000 1.046 54 V CA -0.652 61.722 62.300 0.123 0.000 0.934 54 V CB 2.128 34.002 31.823 0.085 0.000 1.003 54 V HN 0.589 nan 8.190 nan 0.000 0.451 55 V N 8.210 128.243 119.914 0.197 0.000 2.409 55 V HA 0.475 4.595 4.120 -0.000 0.000 0.291 55 V C -2.352 173.870 176.094 0.213 0.000 1.020 55 V CA -1.705 60.685 62.300 0.150 0.000 0.848 55 V CB 1.911 33.774 31.823 0.067 0.000 0.990 55 V HN 0.870 nan 8.190 nan 0.000 0.430 56 P HA 0.238 nan 4.420 nan 0.000 0.276 56 P C -0.105 177.272 177.300 0.129 0.000 1.243 56 P CA 0.127 63.268 63.100 0.068 0.000 0.768 56 P CB 1.840 33.180 31.700 -0.600 0.000 0.856 57 E N 1.294 121.677 120.200 0.306 0.000 2.434 57 E HA 0.066 4.416 4.350 -0.000 0.000 0.207 57 E C 0.129 176.940 176.600 0.352 0.000 0.929 57 E CA -0.049 56.503 56.400 0.252 0.000 1.001 57 E CB 0.446 30.264 29.700 0.196 0.000 1.016 57 E HN 0.617 nan 8.360 nan 0.000 0.502 58 H N -1.563 117.707 119.070 0.335 0.000 2.938 58 H HA 0.243 4.799 4.556 -0.000 0.000 0.273 58 H C -2.066 173.268 175.328 0.010 0.000 1.380 58 H CA -0.287 55.878 56.048 0.195 0.000 1.314 58 H CB 1.209 31.012 29.762 0.069 0.000 1.880 58 H HN -0.021 nan 8.280 nan 0.000 0.489 59 S N 2.465 117.783 115.700 -0.637 0.000 2.561 59 S HA 0.590 5.060 4.470 -0.000 0.000 0.292 59 S C -1.161 173.154 174.600 -0.476 0.000 1.107 59 S CA 0.306 57.998 58.200 -0.847 0.000 0.969 59 S CB 0.822 63.444 63.200 -0.965 0.000 1.150 59 S HN 1.378 nan 8.310 nan 0.000 0.451 60 G N 3.177 111.705 108.800 -0.453 0.000 2.358 60 G HA2 0.338 4.298 3.960 -0.000 0.000 0.303 60 G HA3 0.338 4.298 3.960 -0.000 0.000 0.303 60 G C -0.643 174.232 174.900 -0.041 0.000 1.537 60 G CA -0.302 44.729 45.100 -0.116 0.000 0.928 60 G HN 1.060 nan 8.290 nan 0.000 0.656 61 N N -0.729 117.958 118.700 -0.021 0.000 2.735 61 N HA -0.199 4.541 4.740 -0.000 0.000 0.248 61 N C 1.520 177.011 175.510 -0.031 0.000 1.083 61 N CA 2.606 55.653 53.050 -0.005 0.000 0.703 61 N CB -1.031 37.480 38.487 0.041 0.000 1.005 61 N HN 2.562 nan 8.380 nan 0.000 0.550 62 G N -1.422 107.330 108.800 -0.081 0.000 2.153 62 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.252 62 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.252 62 G C 0.283 175.118 174.900 -0.108 0.000 0.994 62 G CA 1.561 46.605 45.100 -0.092 0.000 0.698 62 G HN 1.232 nan 8.290 nan 0.000 0.521 63 T N -3.525 110.938 114.554 -0.151 0.000 2.812 63 T HA 1.010 5.360 4.350 -0.000 0.000 0.294 63 T C -0.413 174.066 174.700 -0.368 0.000 1.159 63 T CA 0.125 62.131 62.100 -0.158 0.000 1.008 63 T CB 2.308 71.172 68.868 -0.007 0.000 1.289 63 T HN 2.010 nan 8.240 nan 0.000 0.514 64 A N 0.591 123.221 122.820 -0.316 0.000 2.612 64 A HA 0.874 5.194 4.320 -0.000 0.000 0.293 64 A C -1.211 176.271 177.584 -0.169 0.000 1.075 64 A CA -0.972 50.793 52.037 -0.453 0.000 0.680 64 A CB 1.731 20.396 19.000 -0.559 0.000 1.279 64 A HN 0.922 nan 8.150 nan 0.000 0.411 65 R N 0.231 120.692 120.500 -0.065 0.000 2.651 65 R HA 0.768 5.108 4.340 -0.000 0.000 0.278 65 R C -1.479 174.934 176.300 0.188 0.000 1.010 65 R CA -0.172 55.985 56.100 0.095 0.000 0.896 65 R CB 2.446 32.855 30.300 0.180 0.000 1.211 65 R HN 0.864 nan 8.270 nan 0.000 0.456 66 T N 1.448 116.101 114.554 0.165 0.000 2.843 66 T HA 0.508 4.858 4.350 -0.000 0.000 0.302 66 T C -1.652 173.152 174.700 0.174 0.000 1.232 66 T CA -0.630 61.610 62.100 0.234 0.000 1.009 66 T CB 1.465 70.494 68.868 0.269 0.000 1.254 66 T HN 0.395 nan 8.240 nan 0.000 0.504 67 R N 2.498 123.105 120.500 0.179 0.000 2.621 67 R HA 0.528 4.867 4.340 -0.000 0.000 0.284 67 R C -1.971 174.398 176.300 0.115 0.000 0.998 67 R CA -0.743 55.432 56.100 0.125 0.000 0.895 67 R CB 1.512 31.872 30.300 0.101 0.000 1.195 67 R HN 0.484 nan 8.270 nan 0.000 0.450 68 L N 6.798 128.075 121.223 0.089 0.000 2.371 68 L HA 0.466 4.806 4.340 -0.000 0.000 0.262 68 L C -2.254 174.646 176.870 0.051 0.000 1.054 68 L CA -1.933 52.949 54.840 0.071 0.000 0.924 68 L CB 1.217 43.318 42.059 0.070 0.000 1.295 68 L HN 0.435 nan 8.230 nan 0.000 0.441 69 P HA 0.087 nan 4.420 nan 0.000 0.268 69 P C -0.356 176.959 177.300 0.026 0.000 1.204 69 P CA -0.125 62.994 63.100 0.032 0.000 0.768 69 P CB 0.739 32.455 31.700 0.025 0.000 0.842 70 A N 4.294 127.129 122.820 0.025 0.000 2.531 70 A HA 0.229 4.549 4.320 -0.000 0.000 0.236 70 A C 0.578 178.172 177.584 0.016 0.000 1.062 70 A CA 0.616 52.666 52.037 0.022 0.000 0.760 70 A CB -0.400 18.613 19.000 0.022 0.000 0.995 70 A HN 0.669 nan 8.150 nan 0.000 0.501 71 R N 0.310 120.819 120.500 0.016 0.000 2.734 71 R HA 0.560 4.900 4.340 -0.000 0.000 0.271 71 R C 0.382 176.690 176.300 0.013 0.000 1.021 71 R CA 0.103 56.209 56.100 0.010 0.000 0.893 71 R CB 1.246 31.548 30.300 0.003 0.000 1.244 71 R HN 0.803 nan 8.270 nan 0.000 0.464 72 A N 0.681 123.507 122.820 0.011 0.000 2.147 72 A HA 0.081 4.401 4.320 -0.000 0.000 0.211 72 A C 0.817 178.409 177.584 0.012 0.000 1.160 72 A CA 0.892 52.937 52.037 0.013 0.000 0.781 72 A CB -0.077 18.929 19.000 0.010 0.000 0.842 72 A HN 0.789 nan 8.150 nan 0.000 0.475 73 D N 0.057 120.461 120.400 0.007 0.000 2.219 73 D HA -0.034 4.606 4.640 -0.000 0.000 0.205 73 D C 1.311 177.614 176.300 0.006 0.000 0.970 73 D CA 0.880 54.882 54.000 0.003 0.000 0.851 73 D CB -0.040 40.757 40.800 -0.005 0.000 0.943 73 D HN 0.441 nan 8.370 nan 0.000 0.488 74 L N 0.446 121.677 121.223 0.013 0.000 2.629 74 L HA 0.197 4.537 4.340 -0.000 0.000 0.230 74 L C 0.348 177.254 176.870 0.061 0.000 1.151 74 L CA -0.350 54.506 54.840 0.027 0.000 0.924 74 L CB -0.172 41.899 42.059 0.020 0.000 1.137 74 L HN -0.072 nan 8.230 nan 0.000 0.457 75 V N -4.041 115.907 119.914 0.056 0.000 2.973 75 V HA 0.353 4.473 4.120 -0.000 0.000 0.314 75 V C 0.285 176.444 176.094 0.109 0.000 1.066 75 V CA -0.863 61.481 62.300 0.073 0.000 1.021 75 V CB 1.742 33.592 31.823 0.045 0.000 1.076 75 V HN 0.260 nan 8.190 nan 0.000 0.462 76 N N 0.695 119.457 118.700 0.104 0.000 2.332 76 N HA 0.083 4.823 4.740 -0.000 0.000 0.285 76 N C 1.336 176.887 175.510 0.069 0.000 1.292 76 N CA 0.168 53.285 53.050 0.112 0.000 0.947 76 N CB 1.062 39.547 38.487 -0.004 0.000 1.084 76 N HN 0.941 nan 8.380 nan 0.000 0.529 77 S N -0.596 115.130 115.700 0.043 0.000 2.492 77 S HA 0.184 4.654 4.470 -0.000 0.000 0.218 77 S C 1.250 175.856 174.600 0.010 0.000 1.016 77 S CA -0.142 58.074 58.200 0.026 0.000 0.916 77 S CB 0.123 63.336 63.200 0.021 0.000 0.791 77 S HN 0.441 nan 8.310 nan 0.000 0.513 78 R N 1.267 121.766 120.500 -0.002 0.000 2.335 78 R HA 0.278 4.618 4.340 -0.000 0.000 0.223 78 R C 1.638 177.938 176.300 -0.000 0.000 0.940 78 R CA 0.569 56.664 56.100 -0.007 0.000 1.086 78 R CB -0.808 29.479 30.300 -0.022 0.000 1.073 78 R HN 0.672 nan 8.270 nan 0.000 0.504 79 G N 0.946 109.751 108.800 0.009 0.000 2.267 79 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 79 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 79 G C 0.092 175.001 174.900 0.015 0.000 0.998 79 G CA 0.401 45.509 45.100 0.013 0.000 0.620 79 G HN 0.349 nan 8.290 nan 0.000 0.529 80 D N 0.944 121.348 120.400 0.007 0.000 2.360 80 D HA 0.341 4.981 4.640 -0.000 0.000 0.242 80 D C 1.335 177.647 176.300 0.021 0.000 1.184 80 D CA -0.281 53.724 54.000 0.007 0.000 0.930 80 D CB 0.541 41.334 40.800 -0.013 0.000 1.161 80 D HN 0.148 nan 8.370 nan 0.000 0.447 81 I N 1.621 122.210 120.570 0.032 0.000 2.598 81 I HA -0.098 4.072 4.170 -0.000 0.000 0.284 81 I C 1.127 177.280 176.117 0.059 0.000 1.140 81 I CA 0.179 61.514 61.300 0.059 0.000 1.420 81 I CB -0.257 37.782 38.000 0.064 0.000 1.387 81 I HN 0.255 nan 8.210 nan 0.000 0.553 82 H N 5.850 124.925 119.070 0.007 0.000 3.070 82 H HA -0.011 4.545 4.556 -0.000 0.000 0.313 82 H C 1.336 176.667 175.328 0.004 0.000 0.997 82 H CA 0.826 56.867 56.048 -0.011 0.000 1.438 82 H CB 1.114 30.877 29.762 0.001 0.000 1.455 82 H HN 0.822 nan 8.280 nan 0.000 0.575 83 G N 3.543 112.163 108.800 -0.300 0.000 2.499 83 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.221 83 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.221 83 G C 1.628 176.655 174.900 0.211 0.000 1.109 83 G CA 0.639 45.671 45.100 -0.113 0.000 0.749 83 G HN 0.709 nan 8.290 nan 0.000 0.568 84 G N 0.095 109.144 108.800 0.415 0.000 2.403 84 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.216 84 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.216 84 G C 1.807 176.878 174.900 0.285 0.000 1.154 84 G CA 1.537 46.862 45.100 0.375 0.000 0.784 84 G HN 0.378 nan 8.290 nan 0.000 0.538 85 T N 1.670 116.386 114.554 0.270 0.000 2.788 85 T HA 0.042 4.392 4.350 -0.000 0.000 0.268 85 T C 1.437 176.234 174.700 0.161 0.000 1.044 85 T CA 0.345 62.545 62.100 0.166 0.000 1.139 85 T CB -0.183 68.763 68.868 0.129 0.000 0.867 85 T HN 0.094 nan 8.240 nan 0.000 0.454 89 V N 2.843 122.852 119.914 0.158 0.000 2.548 89 V HA 0.146 4.266 4.120 -0.000 0.000 0.249 89 V C 1.798 178.016 176.094 0.206 0.000 1.055 89 V CA 1.592 64.009 62.300 0.195 0.000 1.065 89 V CB -0.351 31.561 31.823 0.149 0.000 0.681 89 V HN 0.492 nan 8.190 nan 0.000 0.462 90 L N -0.158 121.158 121.223 0.155 0.000 2.156 90 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 90 L C 2.335 179.288 176.870 0.139 0.000 1.095 90 L CA 1.905 56.814 54.840 0.115 0.000 0.770 90 L CB -0.419 41.691 42.059 0.085 0.000 0.914 90 L HN 0.417 nan 8.230 nan 0.000 0.439 91 D N -0.127 120.381 120.400 0.179 0.000 2.084 91 D HA -0.274 4.366 4.640 -0.000 0.000 0.194 91 D C 2.020 178.480 176.300 0.266 0.000 0.990 91 D CA 1.211 55.341 54.000 0.217 0.000 0.826 91 D CB -0.120 40.796 40.800 0.193 0.000 0.971 91 D HN 0.190 nan 8.370 nan 0.000 0.453 92 F N 1.367 121.371 119.950 0.091 0.000 2.065 92 F HA -0.218 4.309 4.527 0.000 0.000 0.298 92 F C 2.255 178.095 175.800 0.066 0.000 1.112 92 F CA 2.266 60.297 58.000 0.053 0.000 1.212 92 F CB -1.023 37.954 39.000 -0.037 0.000 0.975 92 F HN -0.036 nan 8.300 nan 0.000 0.476 93 T N 1.326 115.722 114.554 -0.263 0.000 2.951 93 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 93 T C 2.170 176.708 174.700 -0.271 0.000 1.073 93 T CA 1.295 63.158 62.100 -0.394 0.000 1.134 93 T CB -0.395 68.366 68.868 -0.180 0.000 0.884 93 T HN 0.251 nan 8.240 nan 0.000 0.479 94 L N 0.821 121.988 121.223 -0.095 0.000 2.072 94 L HA 0.088 4.428 4.340 -0.000 0.000 0.205 94 L C 2.986 179.646 176.870 -0.350 0.000 1.079 94 L CA 1.284 56.087 54.840 -0.061 0.000 0.752 94 L CB -0.812 41.391 42.059 0.240 0.000 0.906 94 L HN 0.334 nan 8.230 nan 0.000 0.436 95 G N -0.623 107.940 108.800 -0.396 0.000 2.408 95 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 95 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 95 G C 1.759 176.350 174.900 -0.514 0.000 1.150 95 G CA 0.695 45.358 45.100 -0.729 0.000 0.776 95 G HN 0.448 nan 8.290 nan 0.000 0.542 96 A N 1.109 123.643 122.820 -0.475 0.000 2.024 96 A HA 0.243 4.563 4.320 -0.000 0.000 0.220 96 A C 2.667 179.916 177.584 -0.559 0.000 1.164 96 A CA 2.044 53.719 52.037 -0.604 0.000 0.643 96 A CB -0.547 17.842 19.000 -1.018 0.000 0.806 96 A HN 0.794 nan 8.150 nan 0.000 0.451 97 A N -0.863 121.677 122.820 -0.467 0.000 2.168 97 A HA 0.174 4.493 4.320 -0.000 0.000 0.215 97 A C 1.873 179.275 177.584 -0.303 0.000 1.152 97 A CA 1.160 52.978 52.037 -0.365 0.000 0.716 97 A CB -0.420 18.417 19.000 -0.272 0.000 0.794 97 A HN 0.537 nan 8.150 nan 0.000 0.465 98 I N -0.914 119.451 120.570 -0.342 0.000 2.681 98 I HA -0.025 4.145 4.170 -0.000 0.000 0.247 98 I C 1.538 177.524 176.117 -0.219 0.000 1.091 98 I CA 0.390 61.527 61.300 -0.272 0.000 1.442 98 I CB -0.061 37.736 38.000 -0.338 0.000 1.219 98 I HN 0.290 nan 8.210 nan 0.000 0.451 99 R N 1.478 121.839 120.500 -0.231 0.000 4.609 99 R HA 0.309 4.649 4.340 -0.000 0.000 0.235 99 R C 0.705 176.918 176.300 -0.145 0.000 1.836 99 R CA 0.315 56.324 56.100 -0.151 0.000 1.564 99 R CB -0.378 29.860 30.300 -0.103 0.000 1.382 99 R HN 0.290 nan 8.270 nan 0.000 0.776 100 G N 0.031 108.726 108.800 -0.174 0.000 2.707 100 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.198 100 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.198 100 G C 0.606 175.448 174.900 -0.095 0.000 1.065 100 G CA -0.174 44.829 45.100 -0.163 0.000 0.763 100 G HN 0.209 nan 8.290 nan 0.000 0.625 101 D N 0.856 121.196 120.400 -0.100 0.000 2.347 101 D HA 0.109 4.749 4.640 -0.000 0.000 0.215 101 D C 0.226 176.499 176.300 -0.045 0.000 0.976 101 D CA 0.989 54.951 54.000 -0.062 0.000 0.884 101 D CB 0.449 41.209 40.800 -0.066 0.000 0.915 101 D HN 0.207 nan 8.370 nan 0.000 0.526 102 T N 0.339 114.861 114.554 -0.053 0.000 3.867 102 T HA 0.103 4.453 4.350 -0.000 0.000 0.308 102 T C -2.506 172.178 174.700 -0.026 0.000 0.716 102 T CA -0.812 61.268 62.100 -0.032 0.000 1.031 102 T CB 2.385 71.234 68.868 -0.031 0.000 1.062 102 T HN -0.148 nan 8.240 nan 0.000 0.482 103 P HA 0.119 nan 4.420 nan 0.000 0.247 103 P C 1.134 178.444 177.300 0.017 0.000 1.225 103 P CA 0.535 63.645 63.100 0.016 0.000 0.768 103 P CB 0.084 31.808 31.700 0.040 0.000 1.020 104 E N -0.011 120.193 120.200 0.006 0.000 2.299 104 E HA 0.055 4.405 4.350 -0.000 0.000 0.193 104 E C 1.060 177.663 176.600 0.005 0.000 0.998 104 E CA 0.315 56.719 56.400 0.008 0.000 0.851 104 E CB -0.500 29.202 29.700 0.003 0.000 0.795 104 E HN 0.180 nan 8.360 nan 0.000 0.492 105 V N -0.292 119.620 119.914 -0.004 0.000 2.973 105 V HA 0.732 4.852 4.120 -0.000 0.000 0.314 105 V C 0.546 176.640 176.094 -0.001 0.000 1.066 105 V CA -0.097 62.199 62.300 -0.007 0.000 1.021 105 V CB 1.617 33.426 31.823 -0.022 0.000 1.076 105 V HN 0.391 nan 8.190 nan 0.000 0.462 106 G N 2.523 111.325 108.800 0.004 0.000 2.388 106 G HA2 0.613 4.573 3.960 -0.000 0.000 0.330 106 G HA3 0.613 4.573 3.960 -0.000 0.000 0.330 106 G C -0.971 173.938 174.900 0.016 0.000 1.142 106 G CA -0.106 45.005 45.100 0.018 0.000 0.908 106 G HN 1.361 nan 8.290 nan 0.000 0.473 107 V N -0.709 119.223 119.914 0.031 0.000 2.577 107 V HA 0.911 5.031 4.120 -0.000 0.000 0.303 107 V C -0.144 176.054 176.094 0.173 0.000 1.042 107 V CA -0.962 61.377 62.300 0.065 0.000 0.872 107 V CB 1.240 33.017 31.823 -0.078 0.000 0.998 107 V HN 1.367 nan 8.190 nan 0.000 0.423 108 A N 3.177 126.127 122.820 0.216 0.000 2.355 108 A HA 0.836 5.156 4.320 -0.000 0.000 0.317 108 A C 0.210 177.894 177.584 0.167 0.000 1.094 108 A CA -0.619 51.523 52.037 0.175 0.000 0.764 108 A CB 1.328 20.372 19.000 0.073 0.000 1.230 108 A HN 1.040 nan 8.150 nan 0.000 0.448 109 T N 2.989 117.553 114.554 0.016 0.000 2.870 109 T HA 0.302 4.652 4.350 -0.000 0.000 0.300 109 T C 1.230 175.759 174.700 -0.285 0.000 0.989 109 T CA 0.156 61.995 62.100 -0.435 0.000 1.139 109 T CB 0.439 69.094 68.868 -0.356 0.000 0.920 109 T HN 0.446 nan 8.240 nan 0.000 0.537 110 I N 1.439 121.799 120.570 -0.350 0.000 2.499 110 I HA 0.132 4.302 4.170 -0.000 0.000 0.243 110 I C 0.701 176.711 176.117 -0.177 0.000 1.085 110 I CA 0.458 61.640 61.300 -0.197 0.000 1.422 110 I CB 0.201 38.100 38.000 -0.168 0.000 1.165 110 I HN 0.737 nan 8.210 nan 0.000 0.440 114 T N 1.514 115.990 114.554 -0.130 0.000 2.848 114 T HA 0.476 4.826 4.350 -0.000 0.000 0.285 114 T C -0.435 173.972 174.700 -0.488 0.000 0.995 114 T CA -0.392 61.524 62.100 -0.306 0.000 0.970 114 T CB 1.438 70.097 68.868 -0.349 0.000 0.976 114 T HN 0.288 nan 8.240 nan 0.000 0.441 115 S N 2.187 117.594 115.700 -0.489 0.000 2.475 115 S HA 0.754 5.224 4.470 -0.000 0.000 0.298 115 S C -0.811 173.439 174.600 -0.582 0.000 1.119 115 S CA -0.623 57.340 58.200 -0.396 0.000 1.085 115 S CB 0.370 63.465 63.200 -0.174 0.000 1.028 115 S HN 0.471 nan 8.310 nan 0.000 0.489 119 P HA 0.275 nan 4.420 nan 0.000 0.264 119 P C -0.062 177.262 177.300 0.040 0.000 1.183 119 P CA 0.145 63.263 63.100 0.030 0.000 0.763 119 P CB 0.273 31.980 31.700 0.013 0.000 0.807 120 G N 3.057 111.884 108.800 0.045 0.000 2.332 120 G HA2 0.597 4.557 3.960 -0.000 0.000 0.310 120 G HA3 0.597 4.557 3.960 -0.000 0.000 0.310 120 G C -0.592 174.331 174.900 0.039 0.000 1.123 120 G CA -0.478 44.652 45.100 0.051 0.000 0.873 120 G HN 0.384 nan 8.290 nan 0.000 0.460 121 R N 0.930 121.452 120.500 0.036 0.000 2.668 121 R HA 0.668 5.007 4.340 -0.000 0.000 0.272 121 R C 0.324 176.642 176.300 0.030 0.000 1.019 121 R CA 0.031 56.149 56.100 0.030 0.000 0.894 121 R CB 2.180 32.494 30.300 0.024 0.000 1.228 121 R HN 1.296 nan 8.270 nan 0.000 0.460 122 G N 1.767 110.583 108.800 0.028 0.000 2.752 122 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.234 122 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.234 122 G C -0.989 173.930 174.900 0.031 0.000 1.367 122 G CA -0.421 44.695 45.100 0.026 0.000 0.879 122 G HN 0.613 nan 8.290 nan 0.000 0.563 123 D N -0.036 120.382 120.400 0.031 0.000 2.455 123 D HA 0.491 5.131 4.640 -0.000 0.000 0.241 123 D C 0.740 177.065 176.300 0.041 0.000 1.138 123 D CA 0.677 54.699 54.000 0.036 0.000 0.877 123 D CB 0.510 41.330 40.800 0.033 0.000 1.187 123 D HN 0.562 nan 8.370 nan 0.000 0.451 124 L N 1.646 122.898 121.223 0.049 0.000 2.370 124 L HA 0.612 4.952 4.340 -0.000 0.000 0.266 124 L C -0.720 176.188 176.870 0.062 0.000 1.002 124 L CA -1.217 53.656 54.840 0.054 0.000 0.818 124 L CB 2.033 44.129 42.059 0.061 0.000 1.325 124 L HN 0.095 nan 8.230 nan 0.000 0.418 125 V N 3.131 123.080 119.914 0.059 0.000 2.555 125 V HA 0.569 4.689 4.120 -0.000 0.000 0.302 125 V C -0.800 175.332 176.094 0.064 0.000 1.038 125 V CA -0.373 61.966 62.300 0.066 0.000 0.887 125 V CB 2.002 33.859 31.823 0.057 0.000 0.991 125 V HN 0.508 nan 8.190 nan 0.000 0.434 126 I N 6.193 126.807 120.570 0.074 0.000 2.406 126 I HA 0.548 4.718 4.170 -0.000 0.000 0.290 126 I C -0.110 176.032 176.117 0.042 0.000 0.999 126 I CA 0.010 61.346 61.300 0.060 0.000 1.124 126 I CB 1.783 39.828 38.000 0.075 0.000 1.289 126 I HN 0.572 nan 8.210 nan 0.000 0.441 127 E N 4.498 124.712 120.200 0.023 0.000 2.246 127 E HA 0.608 4.958 4.350 -0.000 0.000 0.266 127 E C -0.911 175.680 176.600 -0.016 0.000 0.880 127 E CA -0.751 55.654 56.400 0.008 0.000 0.762 127 E CB 2.458 32.173 29.700 0.025 0.000 1.180 127 E HN 0.672 nan 8.360 nan 0.000 0.416 128 T N 0.178 114.700 114.554 -0.052 0.000 2.926 128 T HA 0.764 5.114 4.350 -0.000 0.000 0.289 128 T C -0.355 174.303 174.700 -0.070 0.000 1.054 128 T CA -1.133 60.931 62.100 -0.060 0.000 1.015 128 T CB 1.902 70.714 68.868 -0.093 0.000 1.167 128 T HN 0.574 nan 8.240 nan 0.000 0.526 129 R N -0.456 120.013 120.500 -0.052 0.000 2.626 129 R HA 0.651 4.991 4.340 -0.000 0.000 0.274 129 R C -1.389 174.890 176.300 -0.035 0.000 1.031 129 R CA -0.892 55.179 56.100 -0.048 0.000 0.898 129 R CB 1.022 31.309 30.300 -0.021 0.000 1.222 129 R HN 0.763 nan 8.270 nan 0.000 0.455 130 C N 4.235 123.507 119.300 -0.045 0.000 2.415 130 C HA 0.370 4.830 4.460 -0.000 0.000 0.369 130 C C 1.550 176.553 174.990 0.021 0.000 1.279 130 C CA -0.625 58.382 59.018 -0.019 0.000 1.886 130 C CB -0.652 27.056 27.740 -0.053 0.000 2.468 130 C HN 0.940 nan 8.230 nan 0.000 0.553 131 L N 3.558 124.824 121.223 0.072 0.000 2.354 131 L HA 0.292 4.632 4.340 -0.000 0.000 0.212 131 L C 1.152 178.071 176.870 0.082 0.000 1.091 131 L CA 0.553 55.431 54.840 0.064 0.000 0.828 131 L CB -0.294 41.803 42.059 0.063 0.000 0.973 131 L HN 0.731 nan 8.230 nan 0.000 0.461 132 R N -0.286 120.306 120.500 0.154 0.000 2.604 132 R HA 0.421 4.761 4.340 -0.000 0.000 0.261 132 R C -1.369 175.026 176.300 0.158 0.000 1.080 132 R CA -0.613 55.589 56.100 0.169 0.000 0.917 132 R CB 1.488 31.938 30.300 0.250 0.000 1.252 132 R HN -0.134 nan 8.270 nan 0.000 0.456 133 R N 2.021 122.575 120.500 0.090 0.000 2.502 133 R HA 0.527 4.867 4.340 -0.000 0.000 0.300 133 R C -0.823 175.500 176.300 0.038 0.000 0.984 133 R CA -0.478 55.646 56.100 0.039 0.000 0.882 133 R CB 2.051 32.352 30.300 0.002 0.000 1.180 133 R HN 0.821 nan 8.270 nan 0.000 0.444 134 G N 0.617 109.431 108.800 0.022 0.000 2.753 134 G HA2 0.475 4.435 3.960 -0.000 0.000 0.285 134 G HA3 0.475 4.435 3.960 -0.000 0.000 0.285 134 G C 0.395 175.296 174.900 0.001 0.000 1.344 134 G CA 0.003 45.116 45.100 0.022 0.000 1.050 134 G HN 0.621 nan 8.290 nan 0.000 0.532 135 A N -1.120 121.702 122.820 0.003 0.000 1.968 135 A HA 0.166 4.486 4.320 -0.000 0.000 0.217 135 A C 2.276 179.854 177.584 -0.010 0.000 1.169 135 A CA 2.527 54.562 52.037 -0.003 0.000 0.638 135 A CB -0.303 18.698 19.000 0.001 0.000 0.812 135 A HN 0.762 nan 8.150 nan 0.000 0.446 136 S N -1.928 113.763 115.700 -0.014 0.000 2.613 136 S HA 0.343 4.813 4.470 -0.000 0.000 0.235 136 S C 0.212 174.785 174.600 -0.044 0.000 1.073 136 S CA -0.209 57.978 58.200 -0.022 0.000 0.899 136 S CB 0.086 63.276 63.200 -0.016 0.000 0.818 136 S HN 0.192 nan 8.310 nan 0.000 0.484 137 I N 2.544 123.071 120.570 -0.071 0.000 2.404 137 I HA 0.661 4.831 4.170 -0.000 0.000 0.293 137 I C -0.121 175.868 176.117 -0.214 0.000 0.992 137 I CA -0.680 60.521 61.300 -0.165 0.000 1.149 137 I CB 1.017 38.879 38.000 -0.229 0.000 1.315 137 I HN 0.236 nan 8.210 nan 0.000 0.446 138 A N 6.432 129.106 122.820 -0.243 0.000 2.355 138 A HA 0.839 5.159 4.320 -0.000 0.000 0.317 138 A C -1.354 176.085 177.584 -0.242 0.000 1.094 138 A CA -0.383 51.554 52.037 -0.166 0.000 0.764 138 A CB 0.972 19.933 19.000 -0.064 0.000 1.230 138 A HN 0.443 nan 8.150 nan 0.000 0.448 139 F N 0.844 120.852 119.950 0.096 0.000 2.458 139 F HA 0.614 5.141 4.527 -0.000 0.000 0.336 139 F C 0.267 176.121 175.800 0.090 0.000 1.114 139 F CA -0.362 57.700 58.000 0.103 0.000 0.987 139 F CB 1.970 40.999 39.000 0.048 0.000 1.130 139 F HN 0.586 nan 8.300 nan 0.000 0.458 140 C N 1.689 121.178 119.300 0.315 0.000 2.994 140 C HA 0.791 5.251 4.460 -0.000 0.000 0.304 140 C C -0.696 174.386 174.990 0.154 0.000 1.273 140 C CA -0.963 58.167 59.018 0.188 0.000 1.537 140 C CB 2.073 29.904 27.740 0.152 0.000 2.001 140 C HN 0.934 nan 8.230 nan 0.000 0.471 141 E N 0.449 120.698 120.200 0.082 0.000 2.446 141 E HA 0.872 5.222 4.350 -0.000 0.000 0.276 141 E C -0.543 176.070 176.600 0.023 0.000 0.969 141 E CA -0.677 55.754 56.400 0.051 0.000 0.800 141 E CB 2.054 31.773 29.700 0.031 0.000 1.341 141 E HN 1.078 nan 8.360 nan 0.000 0.460 142 G N 0.018 108.824 108.800 0.011 0.000 2.430 142 G HA2 0.533 4.493 3.960 -0.000 0.000 0.300 142 G HA3 0.533 4.493 3.960 -0.000 0.000 0.300 142 G C -1.826 173.071 174.900 -0.004 0.000 1.330 142 G CA -0.638 44.463 45.100 0.001 0.000 0.813 142 G HN 0.763 nan 8.290 nan 0.000 0.487 143 E N -1.316 118.885 120.200 0.001 0.000 2.407 143 E HA 0.657 5.007 4.350 -0.000 0.000 0.279 143 E C -1.473 175.136 176.600 0.016 0.000 1.012 143 E CA -0.988 55.412 56.400 0.001 0.000 0.800 143 E CB 2.420 32.120 29.700 -0.000 0.000 1.276 143 E HN 0.473 nan 8.360 nan 0.000 0.452 144 I N 1.183 121.765 120.570 0.020 0.000 2.474 144 I HA 0.529 4.699 4.170 -0.000 0.000 0.294 144 I C -0.280 175.858 176.117 0.036 0.000 1.005 144 I CA -0.874 60.449 61.300 0.038 0.000 1.113 144 I CB 1.545 39.578 38.000 0.054 0.000 1.289 144 I HN 0.345 nan 8.210 nan 0.000 0.436 145 R N 3.095 123.618 120.500 0.039 0.000 2.795 145 R HA 0.451 4.791 4.340 -0.000 0.000 0.275 145 R C -1.454 174.868 176.300 0.038 0.000 0.981 145 R CA -1.037 55.083 56.100 0.034 0.000 0.917 145 R CB 2.134 32.451 30.300 0.028 0.000 1.202 145 R HN 0.630 nan 8.270 nan 0.000 0.469 146 D N -0.260 120.160 120.400 0.034 0.000 2.432 146 D HA 0.059 4.699 4.640 -0.000 0.000 0.258 146 D C 0.937 177.254 176.300 0.029 0.000 1.146 146 D CA -0.683 53.337 54.000 0.033 0.000 1.015 146 D CB 0.548 41.367 40.800 0.031 0.000 1.107 146 D HN 0.411 nan 8.370 nan 0.000 0.529 147 S N -0.820 114.896 115.700 0.027 0.000 2.420 147 S HA -0.245 4.225 4.470 -0.000 0.000 0.237 147 S C 1.827 176.439 174.600 0.020 0.000 1.023 147 S CA 0.816 59.031 58.200 0.024 0.000 0.991 147 S CB -0.898 62.315 63.200 0.022 0.000 0.792 147 S HN 0.667 nan 8.310 nan 0.000 0.488 148 A N 0.759 123.591 122.820 0.020 0.000 2.238 148 A HA 0.550 4.870 4.320 -0.000 0.000 0.208 148 A C 1.806 179.400 177.584 0.017 0.000 1.177 148 A CA 0.566 52.614 52.037 0.017 0.000 0.804 148 A CB -1.218 17.792 19.000 0.016 0.000 0.823 148 A HN 1.504 nan 8.150 nan 0.000 0.482 149 G N -0.787 108.025 108.800 0.019 0.000 2.155 149 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.257 149 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.257 149 G C 0.021 174.931 174.900 0.018 0.000 0.983 149 G CA 0.577 45.688 45.100 0.018 0.000 0.676 149 G HN 0.561 nan 8.290 nan 0.000 0.528 150 E N -0.612 119.599 120.200 0.019 0.000 2.301 150 E HA 0.594 4.944 4.350 -0.000 0.000 0.275 150 E C 0.436 177.050 176.600 0.022 0.000 1.030 150 E CA -0.903 55.508 56.400 0.019 0.000 0.852 150 E CB 0.820 30.531 29.700 0.020 0.000 1.060 150 E HN 0.224 nan 8.360 nan 0.000 0.401 151 L N 5.106 126.340 121.223 0.019 0.000 2.500 151 L HA 0.013 4.353 4.340 -0.000 0.000 0.272 151 L C 0.371 177.258 176.870 0.028 0.000 1.149 151 L CA 0.614 55.465 54.840 0.019 0.000 0.897 151 L CB 0.477 42.542 42.059 0.010 0.000 1.178 151 L HN 0.598 nan 8.230 nan 0.000 0.473 152 V N 4.769 124.704 119.914 0.035 0.000 2.374 152 V HA 0.397 4.517 4.120 -0.000 0.000 0.241 152 V C 0.801 176.932 176.094 0.061 0.000 1.034 152 V CA 1.052 63.387 62.300 0.057 0.000 1.037 152 V CB -0.291 31.573 31.823 0.068 0.000 0.682 152 V HN 0.908 nan 8.190 nan 0.000 0.463 153 A N -0.474 122.359 122.820 0.022 0.000 2.594 153 A HA 0.748 5.068 4.320 -0.000 0.000 0.295 153 A C -1.004 176.534 177.584 -0.076 0.000 1.071 153 A CA -0.573 51.430 52.037 -0.057 0.000 0.685 153 A CB 1.918 20.865 19.000 -0.088 0.000 1.285 153 A HN 0.144 nan 8.150 nan 0.000 0.405 154 K N 0.098 120.421 120.400 -0.127 0.000 2.422 154 K HA 0.816 5.136 4.320 -0.000 0.000 0.251 154 K C -0.878 175.649 176.600 -0.121 0.000 0.933 154 K CA -0.234 55.999 56.287 -0.089 0.000 0.798 154 K CB 2.218 34.680 32.500 -0.062 0.000 1.238 154 K HN 1.402 nan 8.250 nan 0.000 0.428 155 A N 1.215 123.992 122.820 -0.071 0.000 2.539 155 A HA 0.695 5.015 4.320 -0.000 0.000 0.296 155 A C -1.103 176.475 177.584 -0.011 0.000 1.073 155 A CA -0.728 51.272 52.037 -0.062 0.000 0.700 155 A CB 1.602 20.569 19.000 -0.055 0.000 1.296 155 A HN 0.701 nan 8.150 nan 0.000 0.405 156 T N -1.283 113.270 114.554 -0.002 0.000 2.907 156 T HA 0.921 5.271 4.350 -0.000 0.000 0.292 156 T C -0.347 174.379 174.700 0.043 0.000 1.043 156 T CA -0.124 62.001 62.100 0.042 0.000 1.003 156 T CB 1.790 70.681 68.868 0.038 0.000 1.084 156 T HN 2.257 nan 8.240 nan 0.000 0.483 157 A N 1.231 124.107 122.820 0.093 0.000 2.594 157 A HA 0.803 5.123 4.320 -0.000 0.000 0.295 157 A C -0.439 177.147 177.584 0.003 0.000 1.071 157 A CA -0.948 51.076 52.037 -0.022 0.000 0.685 157 A CB 1.591 20.537 19.000 -0.090 0.000 1.285 157 A HN 0.901 nan 8.150 nan 0.000 0.405 158 T N 1.009 115.421 114.554 -0.237 0.000 2.856 158 T HA 0.739 5.089 4.350 -0.000 0.000 0.283 158 T C -1.172 173.270 174.700 -0.430 0.000 1.008 158 T CA 0.071 62.033 62.100 -0.231 0.000 0.997 158 T CB 0.524 69.278 68.868 -0.191 0.000 0.992 158 T HN 0.362 nan 8.240 nan 0.000 0.454 159 F N 0.703 120.522 119.950 -0.219 0.000 2.588 159 F HA 0.651 5.178 4.527 -0.000 0.000 0.314 159 F C 0.441 176.151 175.800 -0.151 0.000 1.069 159 F CA -1.173 56.740 58.000 -0.145 0.000 0.931 159 F CB 1.373 40.306 39.000 -0.112 0.000 1.260 159 F HN 0.506 nan 8.300 nan 0.000 0.465 160 K N 3.081 123.545 120.400 0.106 0.000 2.234 160 K HA 0.739 5.059 4.320 -0.000 0.000 0.277 160 K C -0.772 175.863 176.600 0.058 0.000 1.038 160 K CA -0.588 55.721 56.287 0.035 0.000 0.888 160 K CB 0.187 32.696 32.500 0.015 0.000 1.091 160 K HN 0.674 nan 8.250 nan 0.000 0.467 161 I N 0.832 121.413 120.570 0.017 0.000 2.297 161 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 161 I C -0.142 175.978 176.117 0.005 0.000 1.033 161 I CA -0.966 60.337 61.300 0.005 0.000 1.253 161 I CB 1.082 39.069 38.000 -0.021 0.000 1.396 161 I HN 0.385 nan 8.210 nan 0.000 0.476 162 I N 5.489 126.066 120.570 0.012 0.000 2.553 162 I HA 0.205 4.375 4.170 -0.000 0.000 0.295 162 I C 0.254 176.375 176.117 0.006 0.000 1.128 162 I CA 0.932 62.239 61.300 0.011 0.000 2.128 162 I CB -1.643 36.368 38.000 0.019 0.000 1.543 162 I HN 0.772 nan 8.210 nan 0.000 0.970 163 Q N 0.000 119.801 119.800 0.002 0.000 2.315 163 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 163 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 163 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 163 Q HN 0.000 nan 8.270 nan 0.000 0.481