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 3kg0_1_A DATA FIRST_RESID 11 DATA SEQUENCE ADEVTFVNRF TVHGAPAEFE SVFARTAAFF ARQPGFVRHT LLRERDKDNS DATA SEQUENCE YVNIAVWTDH DAFRRALAQP GFLPHATALR ALSTSEHGLF TARQTLP 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.612 177.584 0.047 0.000 1.274 11 A CA 0.000 52.065 52.037 0.047 0.000 0.836 11 A CB 0.000 19.040 19.000 0.067 0.000 0.831 12 D N 0.648 121.076 120.400 0.047 0.000 2.253 12 D HA 0.457 5.022 4.640 -0.125 0.000 0.249 12 D C 0.044 176.383 176.300 0.066 0.000 1.049 12 D CA -0.004 54.024 54.000 0.046 0.000 0.929 12 D CB 0.974 41.795 40.800 0.035 0.000 1.176 12 D HN 0.466 nan 8.370 nan 0.000 0.437 13 E N 0.272 120.509 120.200 0.061 0.000 2.442 13 E HA 0.196 4.471 4.350 -0.125 0.000 0.262 13 E C -0.287 176.365 176.600 0.088 0.000 1.004 13 E CA -0.036 56.409 56.400 0.076 0.000 0.928 13 E CB 0.852 30.580 29.700 0.046 0.000 0.937 13 E HN 0.278 nan 8.360 nan 0.000 0.446 14 V N 0.154 120.140 119.914 0.121 0.000 2.715 14 V HA 0.590 4.635 4.120 -0.125 0.000 0.310 14 V C -0.237 175.942 176.094 0.142 0.000 1.054 14 V CA -0.728 61.632 62.300 0.101 0.000 0.928 14 V CB 2.130 33.971 31.823 0.031 0.000 1.007 14 V HN 0.519 nan 8.190 nan 0.000 0.437 15 T N 5.015 119.659 114.554 0.150 0.000 2.809 15 T HA 0.525 4.800 4.350 -0.125 0.000 0.284 15 T C -0.936 173.929 174.700 0.275 0.000 0.992 15 T CA 0.045 62.259 62.100 0.190 0.000 0.957 15 T CB 0.941 69.877 68.868 0.114 0.000 0.942 15 T HN 0.699 nan 8.240 nan 0.000 0.439 16 F N 4.601 124.631 119.950 0.133 0.000 2.411 16 F HA 0.628 5.077 4.527 -0.129 0.000 0.350 16 F C -0.688 175.230 175.800 0.198 0.000 1.114 16 F CA -0.861 57.227 58.000 0.147 0.000 1.135 16 F CB 0.729 39.837 39.000 0.180 0.000 1.120 16 F HN 0.248 nan 8.300 nan 0.000 0.495 17 V N 6.209 125.907 119.914 -0.359 0.000 2.444 17 V HA 0.358 4.403 4.120 -0.125 0.000 0.294 17 V C -0.816 174.978 176.094 -0.501 0.000 1.022 17 V CA -0.837 61.279 62.300 -0.307 0.000 0.850 17 V CB 1.481 33.147 31.823 -0.262 0.000 0.992 17 V HN 0.735 nan 8.190 nan 0.000 0.426 18 N N 3.939 122.421 118.700 -0.363 0.000 2.448 18 N HA 0.343 5.008 4.740 -0.125 0.000 0.279 18 N C -0.847 174.499 175.510 -0.273 0.000 1.025 18 N CA -0.620 52.210 53.050 -0.367 0.000 0.898 18 N CB 1.980 40.294 38.487 -0.289 0.000 1.303 18 N HN 0.570 nan 8.380 nan 0.000 0.495 19 R N 4.128 124.474 120.500 -0.256 0.000 2.265 19 R HA 0.355 4.620 4.340 -0.125 0.000 0.319 19 R C -1.260 174.917 176.300 -0.205 0.000 1.006 19 R CA -0.133 55.889 56.100 -0.131 0.000 0.880 19 R CB -0.153 30.111 30.300 -0.061 0.000 1.077 19 R HN 0.429 nan 8.270 nan 0.000 0.454 20 F N 1.273 121.262 119.950 0.065 0.000 2.482 20 F HA 0.329 4.782 4.527 -0.124 0.000 0.331 20 F C 0.408 176.149 175.800 -0.098 0.000 1.115 20 F CA -0.578 57.424 58.000 0.004 0.000 0.955 20 F CB 2.418 41.389 39.000 -0.048 0.000 1.136 20 F HN 0.277 nan 8.300 nan 0.000 0.452 21 T N 3.413 117.985 114.554 0.030 0.000 2.756 21 T HA 0.432 4.707 4.350 -0.125 0.000 0.290 21 T C -0.362 174.053 174.700 -0.475 0.000 0.985 21 T CA -0.538 61.471 62.100 -0.151 0.000 0.955 21 T CB 0.941 69.756 68.868 -0.089 0.000 0.930 21 T HN 0.204 nan 8.240 nan 0.000 0.451 22 V N 4.947 124.593 119.914 -0.447 0.000 2.432 22 V HA 0.205 4.250 4.120 -0.125 0.000 0.275 22 V C 0.821 176.681 176.094 -0.391 0.000 1.043 22 V CA -0.477 61.509 62.300 -0.523 0.000 0.925 22 V CB 0.862 32.346 31.823 -0.566 0.000 0.985 22 V HN 0.908 nan 8.190 nan 0.000 0.466 23 H N 3.046 122.111 119.070 -0.009 0.000 2.516 23 H HA 0.241 4.722 4.556 -0.125 0.000 0.284 23 H C 1.310 176.654 175.328 0.026 0.000 0.999 23 H CA 0.872 56.931 56.048 0.019 0.000 1.303 23 H CB 0.587 30.370 29.762 0.035 0.000 1.452 23 H HN 0.718 nan 8.280 nan 0.000 0.530 24 G N 0.268 109.145 108.800 0.127 0.000 2.773 24 G HA2 0.465 4.350 3.960 -0.125 0.000 0.186 24 G HA3 0.465 4.350 3.960 -0.125 0.000 0.186 24 G C -0.467 174.476 174.900 0.072 0.000 1.411 24 G CA -0.001 45.157 45.100 0.096 0.000 1.054 24 G HN 0.352 nan 8.290 nan 0.000 0.579 25 A N 0.199 123.064 122.820 0.074 0.000 2.454 25 A HA 0.516 4.761 4.320 -0.125 0.000 0.260 25 A C -1.128 176.513 177.584 0.094 0.000 1.106 25 A CA -0.763 51.318 52.037 0.073 0.000 0.780 25 A CB 0.516 19.555 19.000 0.065 0.000 1.044 25 A HN 0.294 nan 8.150 nan 0.000 0.498 26 P HA -0.189 nan 4.420 nan 0.000 0.216 26 P C 1.678 179.072 177.300 0.157 0.000 1.150 26 P CA 2.087 65.277 63.100 0.150 0.000 0.837 26 P CB 0.195 32.019 31.700 0.207 0.000 0.786 27 A N -0.068 122.822 122.820 0.117 0.000 1.902 27 A HA -0.259 3.986 4.320 -0.125 0.000 0.217 27 A C 2.343 179.968 177.584 0.069 0.000 1.181 27 A CA 1.838 53.929 52.037 0.090 0.000 0.623 27 A CB -1.274 17.767 19.000 0.068 0.000 0.818 27 A HN 0.210 nan 8.150 nan 0.000 0.443 28 E N -1.356 118.888 120.200 0.073 0.000 2.072 28 E HA -0.195 4.080 4.350 -0.125 0.000 0.191 28 E C 1.787 178.412 176.600 0.042 0.000 0.985 28 E CA 1.271 57.702 56.400 0.053 0.000 0.801 28 E CB -0.253 29.483 29.700 0.060 0.000 0.750 28 E HN 0.616 nan 8.360 nan 0.000 0.452 29 F N 1.999 121.902 119.950 -0.078 0.000 2.134 29 F HA -0.158 4.293 4.527 -0.127 0.000 0.299 29 F C 1.965 177.675 175.800 -0.150 0.000 1.097 29 F CA 1.772 59.680 58.000 -0.154 0.000 1.264 29 F CB -0.050 38.782 39.000 -0.281 0.000 1.001 29 F HN 0.009 nan 8.300 nan 0.000 0.479 30 E N -0.344 119.783 120.200 -0.123 0.000 2.110 30 E HA -0.178 4.096 4.350 -0.125 0.000 0.193 30 E C 2.367 178.913 176.600 -0.089 0.000 0.988 30 E CA 1.336 57.658 56.400 -0.130 0.000 0.804 30 E CB -0.277 29.450 29.700 0.044 0.000 0.745 30 E HN 0.371 nan 8.360 nan 0.000 0.458 31 S N 0.489 116.151 115.700 -0.064 0.000 2.356 31 S HA -0.128 4.267 4.470 -0.125 0.000 0.223 31 S C 2.228 176.772 174.600 -0.093 0.000 1.032 31 S CA 0.909 59.080 58.200 -0.048 0.000 1.005 31 S CB -0.141 63.045 63.200 -0.023 0.000 0.867 31 S HN 0.065 nan 8.310 nan 0.000 0.449 32 V N 1.065 120.893 119.914 -0.142 0.000 2.343 32 V HA -0.158 3.887 4.120 -0.125 0.000 0.247 32 V C 1.863 177.810 176.094 -0.245 0.000 1.051 32 V CA 1.771 63.977 62.300 -0.157 0.000 1.036 32 V CB -0.676 31.057 31.823 -0.151 0.000 0.654 32 V HN 0.488 nan 8.190 nan 0.000 0.451 33 F N 1.309 120.952 119.950 -0.513 0.000 2.146 33 F HA -0.108 4.343 4.527 -0.127 0.000 0.298 33 F C 2.307 177.958 175.800 -0.248 0.000 1.096 33 F CA 1.332 59.037 58.000 -0.491 0.000 1.275 33 F CB -0.462 38.060 39.000 -0.796 0.000 1.008 33 F HN 0.076 nan 8.300 nan 0.000 0.480 34 A N 0.686 123.447 122.820 -0.099 0.000 1.908 34 A HA -0.222 4.023 4.320 -0.125 0.000 0.218 34 A C 2.332 179.801 177.584 -0.192 0.000 1.181 34 A CA 1.881 53.876 52.037 -0.068 0.000 0.627 34 A CB -0.715 18.294 19.000 0.015 0.000 0.818 34 A HN 0.463 nan 8.150 nan 0.000 0.445 35 R N -1.136 119.244 120.500 -0.200 0.000 2.092 35 R HA -0.067 4.198 4.340 -0.125 0.000 0.231 35 R C 2.268 178.275 176.300 -0.488 0.000 1.119 35 R CA 1.674 57.650 56.100 -0.206 0.000 0.970 35 R CB -0.745 29.527 30.300 -0.046 0.000 0.864 35 R HN 0.537 nan 8.270 nan 0.000 0.440 36 T N 1.144 115.338 114.554 -0.601 0.000 2.684 36 T HA -0.161 4.114 4.350 -0.125 0.000 0.267 36 T C 1.990 176.414 174.700 -0.460 0.000 1.036 36 T CA 1.551 63.238 62.100 -0.688 0.000 1.148 36 T CB -0.254 68.344 68.868 -0.451 0.000 0.863 36 T HN 0.374 nan 8.240 nan 0.000 0.436 37 A N 1.441 123.912 122.820 -0.582 0.000 1.902 37 A HA 0.172 4.417 4.320 -0.125 0.000 0.217 37 A C 2.659 180.042 177.584 -0.335 0.000 1.181 37 A CA 1.807 53.558 52.037 -0.476 0.000 0.623 37 A CB -1.116 17.524 19.000 -0.600 0.000 0.818 37 A HN 0.509 nan 8.150 nan 0.000 0.443 38 A N -1.144 121.513 122.820 -0.271 0.000 1.940 38 A HA -0.074 4.171 4.320 -0.125 0.000 0.219 38 A C 2.035 179.467 177.584 -0.253 0.000 1.176 38 A CA 1.634 53.541 52.037 -0.217 0.000 0.631 38 A CB -0.710 18.207 19.000 -0.138 0.000 0.814 38 A HN 0.723 nan 8.150 nan 0.000 0.446 39 F N -0.461 119.231 119.950 -0.431 0.000 2.102 39 F HA -0.128 4.322 4.527 -0.128 0.000 0.298 39 F C 1.825 177.356 175.800 -0.448 0.000 1.105 39 F CA 1.716 59.442 58.000 -0.457 0.000 1.239 39 F CB -0.339 38.267 39.000 -0.655 0.000 0.991 39 F HN 0.197 nan 8.300 nan 0.000 0.474 40 F N 0.605 120.388 119.950 -0.278 0.000 2.234 40 F HA 0.006 4.458 4.527 -0.124 0.000 0.299 40 F C 2.551 177.913 175.800 -0.729 0.000 1.087 40 F CA 0.985 58.804 58.000 -0.302 0.000 1.340 40 F CB -1.402 37.581 39.000 -0.029 0.000 1.031 40 F HN 0.073 nan 8.300 nan 0.000 0.500 41 A N 0.683 122.995 122.820 -0.847 0.000 2.067 41 A HA -0.159 4.086 4.320 -0.125 0.000 0.219 41 A C 2.069 179.355 177.584 -0.497 0.000 1.158 41 A CA 1.286 52.632 52.037 -1.151 0.000 0.661 41 A CB -0.723 17.837 19.000 -0.732 0.000 0.801 41 A HN 0.503 nan 8.150 nan 0.000 0.452 42 R N -0.856 119.418 120.500 -0.376 0.000 2.359 42 R HA 0.167 4.432 4.340 -0.125 0.000 0.231 42 R C -0.546 175.642 176.300 -0.185 0.000 0.913 42 R CA -0.260 55.699 56.100 -0.235 0.000 1.075 42 R CB 0.065 30.230 30.300 -0.226 0.000 1.087 42 R HN 0.273 nan 8.270 nan 0.000 0.515 43 Q N 2.110 121.825 119.800 -0.141 0.000 2.261 43 Q HA 0.324 4.589 4.340 -0.125 0.000 0.252 43 Q C -2.353 173.748 176.000 0.168 0.000 0.915 43 Q CA -2.678 53.139 55.803 0.023 0.000 0.915 43 Q CB 1.117 29.977 28.738 0.203 0.000 1.204 43 Q HN 0.032 nan 8.270 nan 0.000 0.421 44 P HA 0.031 nan 4.420 nan 0.000 0.262 44 P C 0.673 178.141 177.300 0.280 0.000 1.182 44 P CA 0.932 64.124 63.100 0.154 0.000 0.761 44 P CB 0.382 32.142 31.700 0.099 0.000 0.795 45 G N 2.171 111.114 108.800 0.239 0.000 2.195 45 G HA2 -0.282 3.603 3.960 -0.125 0.000 0.246 45 G HA3 -0.282 3.603 3.960 -0.125 0.000 0.246 45 G C 0.043 175.096 174.900 0.255 0.000 0.984 45 G CA -0.419 44.855 45.100 0.289 0.000 0.633 45 G HN 0.556 nan 8.290 nan 0.000 0.525 46 F N 1.621 121.508 119.950 -0.104 0.000 2.543 46 F HA 0.466 4.917 4.527 -0.127 0.000 0.375 46 F C 1.297 176.877 175.800 -0.368 0.000 1.075 46 F CA 0.716 58.306 58.000 -0.683 0.000 1.225 46 F CB 1.085 39.718 39.000 -0.611 0.000 1.099 46 F HN -0.072 nan 8.300 nan 0.000 0.561 47 V N 5.585 124.803 119.914 -1.160 0.000 2.599 47 V HA 0.229 4.274 4.120 -0.125 0.000 0.237 47 V C 0.181 175.718 176.094 -0.929 0.000 1.081 47 V CA 0.947 62.801 62.300 -0.743 0.000 1.107 47 V CB -0.136 31.419 31.823 -0.446 0.000 0.808 47 V HN 0.832 nan 8.190 nan 0.000 0.486 48 R N 0.505 120.266 120.500 -1.233 0.000 2.728 48 R HA 0.592 4.857 4.340 -0.125 0.000 0.274 48 R C -1.274 174.792 176.300 -0.390 0.000 1.030 48 R CA -0.698 55.000 56.100 -0.669 0.000 0.876 48 R CB 1.557 31.689 30.300 -0.279 0.000 1.259 48 R HN 0.493 nan 8.270 nan 0.000 0.468 49 H N -1.149 117.927 119.070 0.009 0.000 3.016 49 H HA 0.635 5.115 4.556 -0.126 0.000 0.362 49 H C -1.766 173.662 175.328 0.166 0.000 1.233 49 H CA -0.641 55.502 56.048 0.157 0.000 1.124 49 H CB 2.828 32.832 29.762 0.403 0.000 1.850 49 H HN 0.729 nan 8.280 nan 0.000 0.549 50 T N 3.144 117.670 114.554 -0.046 0.000 2.928 50 T HA 0.340 4.615 4.350 -0.125 0.000 0.296 50 T C -1.275 173.517 174.700 0.154 0.000 1.000 50 T CA -0.660 61.381 62.100 -0.098 0.000 0.989 50 T CB 1.258 70.103 68.868 -0.037 0.000 1.005 50 T HN 0.610 nan 8.240 nan 0.000 0.442 51 L N 4.484 125.793 121.223 0.143 0.000 2.282 51 L HA 0.674 4.939 4.340 -0.125 0.000 0.288 51 L C -1.322 175.610 176.870 0.104 0.000 1.033 51 L CA -0.452 54.467 54.840 0.132 0.000 0.807 51 L CB 0.474 42.540 42.059 0.012 0.000 1.209 51 L HN 0.596 nan 8.230 nan 0.000 0.423 52 L N 5.325 126.610 121.223 0.103 0.000 2.334 52 L HA 0.629 4.894 4.340 -0.125 0.000 0.276 52 L C -0.223 176.610 176.870 -0.062 0.000 1.014 52 L CA -0.717 54.138 54.840 0.025 0.000 0.815 52 L CB 1.795 43.859 42.059 0.008 0.000 1.268 52 L HN 0.609 nan 8.230 nan 0.000 0.428 53 R N 2.118 122.488 120.500 -0.218 0.000 2.494 53 R HA 0.284 4.549 4.340 -0.125 0.000 0.305 53 R C -0.559 175.554 176.300 -0.312 0.000 0.959 53 R CA -0.621 55.155 56.100 -0.540 0.000 0.864 53 R CB 1.645 31.554 30.300 -0.651 0.000 1.159 53 R HN 0.630 nan 8.270 nan 0.000 0.446 54 E N 2.651 122.673 120.200 -0.297 0.000 2.376 54 E HA -0.022 4.253 4.350 -0.125 0.000 0.266 54 E C 0.490 177.002 176.600 -0.147 0.000 1.009 54 E CA 0.073 56.371 56.400 -0.170 0.000 0.902 54 E CB 0.844 30.468 29.700 -0.128 0.000 0.972 54 E HN 0.530 nan 8.360 nan 0.000 0.439 55 R N 2.131 122.570 120.500 -0.101 0.000 2.092 55 R HA -0.127 4.137 4.340 -0.125 0.000 0.231 55 R C 1.003 177.264 176.300 -0.064 0.000 1.119 55 R CA 1.775 57.828 56.100 -0.079 0.000 0.970 55 R CB 0.019 30.284 30.300 -0.058 0.000 0.864 55 R HN 0.575 nan 8.270 nan 0.000 0.440 56 D N -0.178 120.188 120.400 -0.057 0.000 2.340 56 D HA 0.018 4.582 4.640 -0.125 0.000 0.220 56 D C 0.014 176.289 176.300 -0.042 0.000 1.039 56 D CA 0.421 54.396 54.000 -0.042 0.000 0.866 56 D CB 0.188 40.969 40.800 -0.032 0.000 0.913 56 D HN 0.018 nan 8.370 nan 0.000 0.523 57 K N -0.359 120.005 120.400 -0.059 0.000 2.352 57 K HA 0.368 4.613 4.320 -0.125 0.000 0.240 57 K C -0.609 175.949 176.600 -0.070 0.000 1.017 57 K CA -0.701 55.553 56.287 -0.055 0.000 0.851 57 K CB 1.692 34.157 32.500 -0.058 0.000 1.261 57 K HN -0.263 nan 8.250 nan 0.000 0.451 58 D N -0.271 120.102 120.400 -0.046 0.000 2.423 58 D HA -0.064 4.501 4.640 -0.125 0.000 0.208 58 D C 0.652 176.945 176.300 -0.012 0.000 1.068 58 D CA 0.218 54.197 54.000 -0.035 0.000 0.860 58 D CB 0.309 41.111 40.800 0.002 0.000 0.992 58 D HN 0.466 nan 8.370 nan 0.000 0.504 59 N N -0.189 118.500 118.700 -0.018 0.000 2.234 59 N HA 0.018 4.683 4.740 -0.125 0.000 0.227 59 N C -0.680 174.828 175.510 -0.003 0.000 1.151 59 N CA -0.137 52.916 53.050 0.004 0.000 0.865 59 N CB 0.615 39.091 38.487 -0.019 0.000 1.066 59 N HN -0.113 nan 8.380 nan 0.000 0.515 60 S N 0.228 115.897 115.700 -0.050 0.000 2.498 60 S HA 0.569 4.963 4.470 -0.125 0.000 0.317 60 S C -1.695 172.836 174.600 -0.115 0.000 1.090 60 S CA -0.437 57.740 58.200 -0.038 0.000 1.089 60 S CB 0.358 63.522 63.200 -0.060 0.000 0.997 60 S HN 0.197 nan 8.310 nan 0.000 0.470 61 Y N 2.160 122.433 120.300 -0.046 0.000 2.545 61 Y HA 0.683 5.157 4.550 -0.126 0.000 0.348 61 Y C -0.344 175.637 175.900 0.134 0.000 1.002 61 Y CA -0.864 57.252 58.100 0.027 0.000 1.039 61 Y CB 2.203 40.659 38.460 -0.006 0.000 1.271 61 Y HN 0.408 nan 8.280 nan 0.000 0.467 62 V N 2.257 122.333 119.914 0.269 0.000 2.638 62 V HA 0.373 4.418 4.120 -0.125 0.000 0.306 62 V C -1.102 175.132 176.094 0.233 0.000 1.052 62 V CA -0.992 61.429 62.300 0.203 0.000 0.885 62 V CB 1.923 33.783 31.823 0.063 0.000 0.999 62 V HN 0.749 nan 8.190 nan 0.000 0.424 63 N N 3.838 122.715 118.700 0.295 0.000 2.399 63 N HA 0.657 5.322 4.740 -0.125 0.000 0.295 63 N C -1.178 174.481 175.510 0.249 0.000 1.048 63 N CA -0.392 52.861 53.050 0.339 0.000 0.886 63 N CB 1.324 40.163 38.487 0.587 0.000 1.185 63 N HN 0.620 nan 8.380 nan 0.000 0.487 64 I N 1.927 122.644 120.570 0.245 0.000 2.406 64 I HA 0.618 4.713 4.170 -0.125 0.000 0.290 64 I C -0.458 175.824 176.117 0.275 0.000 0.999 64 I CA -0.909 60.495 61.300 0.173 0.000 1.124 64 I CB 1.809 39.844 38.000 0.059 0.000 1.289 64 I HN 0.557 nan 8.210 nan 0.000 0.441 65 A N 6.227 129.237 122.820 0.317 0.000 2.359 65 A HA 0.815 5.060 4.320 -0.125 0.000 0.303 65 A C -0.945 176.723 177.584 0.141 0.000 1.066 65 A CA -0.532 51.678 52.037 0.289 0.000 0.730 65 A CB 1.494 20.806 19.000 0.520 0.000 1.211 65 A HN 0.417 nan 8.150 nan 0.000 0.439 66 V N 1.622 121.417 119.914 -0.200 0.000 2.483 66 V HA 0.581 4.625 4.120 -0.125 0.000 0.295 66 V C -0.862 174.930 176.094 -0.503 0.000 1.035 66 V CA -0.318 61.864 62.300 -0.196 0.000 0.896 66 V CB 1.136 32.844 31.823 -0.193 0.000 0.986 66 V HN 0.914 nan 8.190 nan 0.000 0.447 67 W N 1.357 122.622 121.300 -0.058 0.000 2.844 67 W HA 0.492 5.083 4.660 -0.114 0.000 0.340 67 W C 1.495 178.010 176.519 -0.006 0.000 1.093 67 W CA -0.376 56.961 57.345 -0.012 0.000 1.212 67 W CB 1.843 31.351 29.460 0.081 0.000 1.422 67 W HN 0.723 nan 8.180 nan 0.000 0.515 68 T N -2.211 112.484 114.554 0.234 0.000 2.833 68 T HA -0.107 4.168 4.350 -0.125 0.000 0.269 68 T C -0.006 174.789 174.700 0.158 0.000 1.054 68 T CA 1.862 64.049 62.100 0.145 0.000 1.135 68 T CB -0.408 68.532 68.868 0.120 0.000 0.869 68 T HN 0.525 nan 8.240 nan 0.000 0.466 69 D N -2.669 117.858 120.400 0.212 0.000 2.671 69 D HA 0.189 4.754 4.640 -0.125 0.000 0.273 69 D C 0.560 176.975 176.300 0.192 0.000 1.264 69 D CA -0.824 53.281 54.000 0.174 0.000 0.788 69 D CB 0.124 41.006 40.800 0.136 0.000 1.324 69 D HN -0.044 nan 8.370 nan 0.000 0.424 70 H N 0.101 119.219 119.070 0.079 0.000 2.353 70 H HA -0.130 4.435 4.556 0.015 0.000 0.300 70 H C 0.411 175.801 175.328 0.102 0.000 1.090 70 H CA 1.974 58.067 56.048 0.076 0.000 1.327 70 H CB 0.315 30.102 29.762 0.043 0.000 1.383 70 H HN 0.448 nan 8.280 nan 0.000 0.508 71 D N 0.496 120.959 120.400 0.104 0.000 2.117 71 D HA -0.101 4.464 4.640 -0.125 0.000 0.197 71 D C 2.263 178.534 176.300 -0.048 0.000 0.987 71 D CA 1.184 55.196 54.000 0.020 0.000 0.829 71 D CB -0.402 40.439 40.800 0.069 0.000 0.961 71 D HN 0.480 nan 8.370 nan 0.000 0.460 72 A N 0.630 123.462 122.820 0.021 0.000 1.902 72 A HA -0.188 4.057 4.320 -0.125 0.000 0.217 72 A C 2.116 179.569 177.584 -0.218 0.000 1.181 72 A CA 1.163 53.220 52.037 0.034 0.000 0.623 72 A CB -1.022 18.118 19.000 0.234 0.000 0.818 72 A HN 0.283 nan 8.150 nan 0.000 0.443 73 F N 1.815 121.432 119.950 -0.556 0.000 2.069 73 F HA -0.264 4.175 4.527 -0.146 0.000 0.298 73 F C 2.449 177.749 175.800 -0.834 0.000 1.113 73 F CA 2.285 59.575 58.000 -1.185 0.000 1.214 73 F CB -0.324 38.106 39.000 -0.950 0.000 0.978 73 F HN 0.328 nan 8.300 nan 0.000 0.474 74 R N 0.290 120.393 120.500 -0.661 0.000 2.115 74 R HA -0.048 4.217 4.340 -0.125 0.000 0.230 74 R C 2.199 178.244 176.300 -0.425 0.000 1.111 74 R CA 1.471 57.202 56.100 -0.616 0.000 0.976 74 R CB -0.806 29.270 30.300 -0.373 0.000 0.870 74 R HN 0.227 nan 8.270 nan 0.000 0.445 75 R N 0.617 120.936 120.500 -0.302 0.000 2.096 75 R HA -0.016 4.249 4.340 -0.125 0.000 0.235 75 R C 2.465 178.653 176.300 -0.186 0.000 1.127 75 R CA 1.412 57.404 56.100 -0.180 0.000 0.968 75 R CB -0.416 29.826 30.300 -0.095 0.000 0.861 75 R HN 0.408 nan 8.270 nan 0.000 0.440 76 A N 1.352 123.994 122.820 -0.297 0.000 1.858 76 A HA -0.134 4.111 4.320 -0.125 0.000 0.216 76 A C 2.167 179.674 177.584 -0.128 0.000 1.190 76 A CA 1.122 53.053 52.037 -0.177 0.000 0.617 76 A CB -0.603 18.216 19.000 -0.301 0.000 0.827 76 A HN 0.190 nan 8.150 nan 0.000 0.443 77 L N -0.909 120.043 121.223 -0.452 0.000 2.191 77 L HA -0.183 4.081 4.340 -0.125 0.000 0.212 77 L C 2.821 179.617 176.870 -0.124 0.000 1.103 77 L CA 0.918 55.489 54.840 -0.448 0.000 0.769 77 L CB -0.358 41.249 42.059 -0.752 0.000 0.908 77 L HN 0.476 nan 8.230 nan 0.000 0.438 78 A N -1.675 121.072 122.820 -0.122 0.000 2.169 78 A HA -0.011 4.234 4.320 -0.125 0.000 0.212 78 A C 0.944 178.547 177.584 0.031 0.000 1.153 78 A CA 0.026 52.042 52.037 -0.035 0.000 0.756 78 A CB -0.076 18.884 19.000 -0.065 0.000 0.813 78 A HN 0.264 nan 8.150 nan 0.000 0.471 79 Q N 0.164 120.008 119.800 0.074 0.000 2.263 79 Q HA 0.039 4.304 4.340 -0.125 0.000 0.289 79 Q C -1.675 174.401 176.000 0.127 0.000 1.061 79 Q CA -1.106 54.781 55.803 0.140 0.000 0.927 79 Q CB 0.263 29.186 28.738 0.309 0.000 1.154 79 Q HN 0.213 nan 8.270 nan 0.000 0.378 80 P HA -0.130 nan 4.420 nan 0.000 0.219 80 P C 1.130 178.406 177.300 -0.039 0.000 1.146 80 P CA 1.367 64.474 63.100 0.011 0.000 0.808 80 P CB 0.194 31.895 31.700 0.001 0.000 0.779 81 G N -1.242 107.564 108.800 0.011 0.000 2.509 81 G HA2 -0.261 3.624 3.960 -0.125 0.000 0.218 81 G HA3 -0.261 3.624 3.960 -0.125 0.000 0.218 81 G C 1.194 175.730 174.900 -0.606 0.000 1.124 81 G CA -0.039 44.983 45.100 -0.130 0.000 0.776 81 G HN 0.192 nan 8.290 nan 0.000 0.547 82 F N 1.288 120.837 119.950 -0.668 0.000 2.325 82 F HA 0.156 4.610 4.527 -0.121 0.000 0.299 82 F C 2.270 177.847 175.800 -0.372 0.000 1.090 82 F CA 0.274 57.859 58.000 -0.690 0.000 1.392 82 F CB -0.166 38.645 39.000 -0.315 0.000 1.053 82 F HN 0.053 nan 8.300 nan 0.000 0.521 83 L N 0.603 121.573 121.223 -0.422 0.000 2.042 83 L HA -0.187 4.078 4.340 -0.125 0.000 0.210 83 L C -0.339 176.248 176.870 -0.471 0.000 1.076 83 L CA 1.494 56.072 54.840 -0.435 0.000 0.749 83 L CB -2.248 39.668 42.059 -0.238 0.000 0.893 83 L HN 0.099 nan 8.230 nan 0.000 0.432 84 P HA -0.143 nan 4.420 nan 0.000 0.218 84 P C 1.353 178.347 177.300 -0.509 0.000 1.149 84 P CA 1.407 64.216 63.100 -0.485 0.000 0.817 84 P CB -0.123 31.228 31.700 -0.581 0.000 0.785 85 H N -0.617 118.194 119.070 -0.431 0.000 2.333 85 H HA 0.118 4.598 4.556 -0.126 0.000 0.302 85 H C 2.011 177.110 175.328 -0.380 0.000 1.075 85 H CA 1.486 57.315 56.048 -0.364 0.000 1.348 85 H CB -0.968 28.596 29.762 -0.329 0.000 1.393 85 H HN 0.042 nan 8.280 nan 0.000 0.509 86 A N 1.198 123.621 122.820 -0.660 0.000 1.908 86 A HA -0.219 4.026 4.320 -0.125 0.000 0.218 86 A C 2.727 180.186 177.584 -0.208 0.000 1.181 86 A CA 2.822 54.537 52.037 -0.537 0.000 0.627 86 A CB -1.100 17.355 19.000 -0.907 0.000 0.818 86 A HN 0.615 nan 8.150 nan 0.000 0.445 87 T N -1.847 112.566 114.554 -0.234 0.000 2.708 87 T HA 0.004 4.279 4.350 -0.125 0.000 0.266 87 T C 1.986 176.650 174.700 -0.060 0.000 1.037 87 T CA 1.889 63.915 62.100 -0.123 0.000 1.146 87 T CB -0.757 68.025 68.868 -0.143 0.000 0.865 87 T HN 0.634 nan 8.240 nan 0.000 0.435 88 A N 1.594 124.366 122.820 -0.080 0.000 1.902 88 A HA 0.165 4.409 4.320 -0.125 0.000 0.217 88 A C 2.500 180.108 177.584 0.039 0.000 1.181 88 A CA 1.352 53.371 52.037 -0.029 0.000 0.623 88 A CB -0.961 18.006 19.000 -0.055 0.000 0.818 88 A HN 0.535 nan 8.150 nan 0.000 0.443 89 L N -1.146 120.115 121.223 0.064 0.000 2.046 89 L HA -0.172 4.093 4.340 -0.125 0.000 0.208 89 L C 2.879 179.898 176.870 0.248 0.000 1.077 89 L CA 1.276 56.225 54.840 0.182 0.000 0.747 89 L CB -0.425 41.796 42.059 0.270 0.000 0.896 89 L HN 0.357 nan 8.230 nan 0.000 0.432 90 R N -0.285 120.325 120.500 0.183 0.000 2.120 90 R HA -0.136 4.129 4.340 -0.125 0.000 0.234 90 R C 2.305 178.703 176.300 0.163 0.000 1.123 90 R CA 1.261 57.470 56.100 0.183 0.000 0.975 90 R CB -0.370 30.000 30.300 0.117 0.000 0.866 90 R HN 0.355 nan 8.270 nan 0.000 0.446 91 A N 0.600 123.492 122.820 0.121 0.000 2.015 91 A HA -0.063 4.182 4.320 -0.125 0.000 0.219 91 A C 1.914 179.588 177.584 0.150 0.000 1.163 91 A CA 1.027 53.128 52.037 0.105 0.000 0.646 91 A CB -0.100 18.937 19.000 0.061 0.000 0.806 91 A HN 0.199 nan 8.150 nan 0.000 0.448 92 L N -0.720 120.617 121.223 0.190 0.000 2.664 92 L HA 0.174 4.439 4.340 -0.125 0.000 0.233 92 L C 0.535 177.534 176.870 0.215 0.000 1.113 92 L CA 0.498 55.464 54.840 0.209 0.000 0.896 92 L CB 0.221 42.418 42.059 0.230 0.000 1.163 92 L HN 0.483 nan 8.230 nan 0.000 0.497 93 S N -2.046 113.817 115.700 0.273 0.000 2.565 93 S HA 0.473 4.868 4.470 -0.125 0.000 0.269 93 S C -0.564 174.216 174.600 0.300 0.000 1.153 93 S CA -0.690 57.599 58.200 0.150 0.000 0.835 93 S CB 2.076 65.404 63.200 0.214 0.000 1.122 93 S HN -0.110 nan 8.310 nan 0.000 0.462 94 T N 2.061 116.750 114.554 0.225 0.000 2.829 94 T HA 0.725 5.000 4.350 -0.125 0.000 0.282 94 T C -0.320 174.495 174.700 0.192 0.000 0.990 94 T CA -0.474 61.789 62.100 0.272 0.000 1.028 94 T CB 1.359 70.410 68.868 0.306 0.000 0.951 94 T HN 0.842 nan 8.240 nan 0.000 0.460 95 S N 2.298 118.097 115.700 0.164 0.000 2.513 95 S HA 0.529 4.924 4.470 -0.125 0.000 0.299 95 S C -1.117 173.504 174.600 0.035 0.000 1.087 95 S CA -0.767 57.458 58.200 0.042 0.000 1.012 95 S CB 1.405 64.676 63.200 0.117 0.000 1.044 95 S HN 0.773 nan 8.310 nan 0.000 0.485 96 E N 3.786 123.955 120.200 -0.051 0.000 2.218 96 E HA 0.362 4.637 4.350 -0.125 0.000 0.263 96 E C -1.098 175.447 176.600 -0.092 0.000 0.879 96 E CA -0.660 55.682 56.400 -0.097 0.000 0.762 96 E CB 0.786 30.446 29.700 -0.067 0.000 1.166 96 E HN 0.949 nan 8.360 nan 0.000 0.415 97 H N 1.447 120.483 119.070 -0.057 0.000 2.834 97 H HA 0.861 5.340 4.556 -0.129 0.000 0.369 97 H C -0.554 174.754 175.328 -0.032 0.000 1.174 97 H CA -1.112 54.861 56.048 -0.125 0.000 1.165 97 H CB 2.125 31.815 29.762 -0.120 0.000 1.820 97 H HN 0.544 nan 8.280 nan 0.000 0.558 98 G N 0.251 109.100 108.800 0.082 0.000 2.698 98 G HA2 0.413 4.298 3.960 -0.125 0.000 0.293 98 G HA3 0.413 4.298 3.960 -0.125 0.000 0.293 98 G C -2.162 172.801 174.900 0.105 0.000 1.437 98 G CA -0.790 44.348 45.100 0.063 0.000 0.852 98 G HN 0.497 nan 8.290 nan 0.000 0.499 99 L N 0.270 121.445 121.223 -0.080 0.000 2.322 99 L HA 0.879 5.144 4.340 -0.125 0.000 0.281 99 L C -1.322 175.380 176.870 -0.281 0.000 1.014 99 L CA -0.758 54.068 54.840 -0.023 0.000 0.815 99 L CB 1.092 43.118 42.059 -0.055 0.000 1.247 99 L HN 0.405 nan 8.230 nan 0.000 0.421 100 F N 1.236 121.175 119.950 -0.019 0.000 2.611 100 F HA 0.697 5.153 4.527 -0.118 0.000 0.324 100 F C 0.315 176.109 175.800 -0.009 0.000 1.061 100 F CA -0.630 57.362 58.000 -0.014 0.000 0.954 100 F CB 2.330 41.320 39.000 -0.016 0.000 1.301 100 F HN 0.271 nan 8.300 nan 0.000 0.482 101 T N 0.881 115.543 114.554 0.180 0.000 2.885 101 T HA 0.702 4.977 4.350 -0.125 0.000 0.285 101 T C -0.661 174.106 174.700 0.111 0.000 1.019 101 T CA -0.657 61.509 62.100 0.110 0.000 1.010 101 T CB 1.637 70.538 68.868 0.056 0.000 1.022 101 T HN 0.711 nan 8.240 nan 0.000 0.466 102 A N 2.251 125.113 122.820 0.070 0.000 2.320 102 A HA 0.486 4.731 4.320 -0.125 0.000 0.287 102 A C 1.171 178.775 177.584 0.034 0.000 1.181 102 A CA -0.491 51.573 52.037 0.044 0.000 0.831 102 A CB 0.366 19.380 19.000 0.022 0.000 1.102 102 A HN 0.762 nan 8.150 nan 0.000 0.513 103 R N 1.005 121.523 120.500 0.030 0.000 2.195 103 R HA 0.131 4.396 4.340 -0.125 0.000 0.197 103 R C -0.136 176.171 176.300 0.011 0.000 0.990 103 R CA 0.774 56.887 56.100 0.022 0.000 1.048 103 R CB 0.118 30.433 30.300 0.026 0.000 0.997 103 R HN 0.863 nan 8.270 nan 0.000 0.502 104 Q N -0.338 119.466 119.800 0.006 0.000 2.389 104 Q HA 0.411 4.676 4.340 -0.125 0.000 0.277 104 Q C -1.251 174.746 176.000 -0.006 0.000 1.082 104 Q CA -0.377 55.425 55.803 -0.000 0.000 0.810 104 Q CB 3.226 31.963 28.738 -0.002 0.000 1.374 104 Q HN -0.194 nan 8.270 nan 0.000 0.422 105 T N 1.460 116.009 114.554 -0.008 0.000 2.952 105 T HA 0.699 4.974 4.350 -0.125 0.000 0.305 105 T C -2.128 172.565 174.700 -0.012 0.000 1.064 105 T CA -0.437 61.655 62.100 -0.013 0.000 1.008 105 T CB 1.051 69.911 68.868 -0.014 0.000 1.078 105 T HN 0.389 nan 8.240 nan 0.000 0.459 106 L N 5.742 126.956 121.223 -0.015 0.000 2.493 106 L HA 0.713 4.978 4.340 -0.125 0.000 0.265 106 L C -2.080 174.781 176.870 -0.016 0.000 0.954 106 L CA -1.091 53.741 54.840 -0.013 0.000 0.844 106 L CB 1.284 43.336 42.059 -0.012 0.000 1.302 106 L HN 0.622 nan 8.230 nan 0.000 0.405 107 P HA 0.000 nan 4.420 nan 0.000 0.216 107 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 107 P CB 0.000 31.693 31.700 -0.012 0.000 0.726