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_C DATA FIRST_RESID 10 DATA SEQUENCE DADEVTFVNR FTVHGAPAEF ESVFARTAAF FARQPGFVRH TLLRERDKDN DATA SEQUENCE SYVNIAVWTD HDAFRRALAQ PGFLPHATAL RALSTSEHGL FTARQTL 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.340 176.300 0.067 0.000 2.045 10 D CA 0.000 54.035 54.000 0.059 0.000 0.868 10 D CB 0.000 40.822 40.800 0.037 0.000 0.688 11 A N -0.093 122.758 122.820 0.051 0.000 2.345 11 A HA 0.262 4.575 4.320 -0.012 0.000 0.225 11 A C -0.097 177.518 177.584 0.052 0.000 1.243 11 A CA 0.109 52.178 52.037 0.052 0.000 0.875 11 A CB -0.185 18.838 19.000 0.039 0.000 0.929 11 A HN 0.344 nan 8.150 nan 0.000 0.502 12 D N 1.263 121.693 120.400 0.049 0.000 2.382 12 D HA 0.078 4.711 4.640 -0.012 0.000 0.245 12 D C 0.351 176.684 176.300 0.055 0.000 1.120 12 D CA 0.080 54.105 54.000 0.041 0.000 0.890 12 D CB 0.585 41.404 40.800 0.030 0.000 1.201 12 D HN 0.532 nan 8.370 nan 0.000 0.433 13 E N 0.912 121.140 120.200 0.046 0.000 2.502 13 E HA 0.049 4.391 4.350 -0.012 0.000 0.261 13 E C -1.013 175.621 176.600 0.057 0.000 0.974 13 E CA -0.064 56.368 56.400 0.052 0.000 0.936 13 E CB 0.605 30.319 29.700 0.023 0.000 0.926 13 E HN 0.042 nan 8.360 nan 0.000 0.459 14 V N 3.889 123.852 119.914 0.082 0.000 2.555 14 V HA 0.294 4.406 4.120 -0.012 0.000 0.302 14 V C -0.175 175.965 176.094 0.077 0.000 1.038 14 V CA -0.762 61.574 62.300 0.059 0.000 0.887 14 V CB 2.071 33.907 31.823 0.021 0.000 0.991 14 V HN 0.722 nan 8.190 nan 0.000 0.434 15 T N 5.072 119.681 114.554 0.091 0.000 2.791 15 T HA 0.449 4.792 4.350 -0.012 0.000 0.288 15 T C -0.760 174.059 174.700 0.198 0.000 0.999 15 T CA -0.115 62.052 62.100 0.111 0.000 0.952 15 T CB 0.581 69.483 68.868 0.057 0.000 0.938 15 T HN 0.439 nan 8.240 nan 0.000 0.444 16 F N 4.966 124.902 119.950 -0.023 0.000 2.411 16 F HA 0.571 5.092 4.527 -0.011 0.000 0.355 16 F C -0.567 175.311 175.800 0.129 0.000 1.117 16 F CA -0.968 57.024 58.000 -0.013 0.000 1.139 16 F CB 0.616 39.461 39.000 -0.259 0.000 1.120 16 F HN 0.237 nan 8.300 nan 0.000 0.493 17 V N 6.263 126.027 119.914 -0.251 0.000 2.378 17 V HA 0.338 4.451 4.120 -0.012 0.000 0.288 17 V C -0.679 175.158 176.094 -0.429 0.000 1.016 17 V CA -0.798 61.346 62.300 -0.261 0.000 0.840 17 V CB 1.302 32.986 31.823 -0.232 0.000 0.994 17 V HN 0.715 nan 8.190 nan 0.000 0.431 18 N N 4.316 122.820 118.700 -0.327 0.000 2.448 18 N HA 0.433 5.166 4.740 -0.012 0.000 0.279 18 N C -0.595 174.827 175.510 -0.147 0.000 1.025 18 N CA -0.589 52.283 53.050 -0.297 0.000 0.898 18 N CB 1.694 40.074 38.487 -0.178 0.000 1.303 18 N HN 0.574 nan 8.380 nan 0.000 0.495 19 R N 2.534 122.921 120.500 -0.188 0.000 2.297 19 R HA 0.458 4.791 4.340 -0.012 0.000 0.308 19 R C -0.690 175.522 176.300 -0.147 0.000 1.029 19 R CA -0.284 55.787 56.100 -0.048 0.000 0.929 19 R CB 0.997 31.284 30.300 -0.021 0.000 1.046 19 R HN 0.369 nan 8.270 nan 0.000 0.461 20 F N 0.022 120.070 119.950 0.162 0.000 2.551 20 F HA 0.330 4.848 4.527 -0.014 0.000 0.316 20 F C 0.219 176.024 175.800 0.009 0.000 1.089 20 F CA -0.704 57.376 58.000 0.133 0.000 0.915 20 F CB 2.545 41.663 39.000 0.196 0.000 1.186 20 F HN 0.285 nan 8.300 nan 0.000 0.456 21 T N 2.956 117.582 114.554 0.122 0.000 2.770 21 T HA 0.472 4.814 4.350 -0.012 0.000 0.283 21 T C -0.550 173.916 174.700 -0.390 0.000 0.988 21 T CA -0.574 61.458 62.100 -0.114 0.000 0.957 21 T CB 1.214 70.025 68.868 -0.095 0.000 0.930 21 T HN 0.223 nan 8.240 nan 0.000 0.443 22 V N 4.971 124.605 119.914 -0.467 0.000 2.406 22 V HA 0.223 4.336 4.120 -0.012 0.000 0.272 22 V C 0.768 176.579 176.094 -0.472 0.000 1.043 22 V CA -0.442 61.545 62.300 -0.523 0.000 0.915 22 V CB 0.656 32.097 31.823 -0.636 0.000 0.988 22 V HN 0.935 nan 8.190 nan 0.000 0.466 23 H N 2.984 122.035 119.070 -0.031 0.000 2.729 23 H HA 0.253 4.803 4.556 -0.011 0.000 0.263 23 H C 1.296 176.633 175.328 0.015 0.000 0.961 23 H CA 0.752 56.803 56.048 0.006 0.000 1.217 23 H CB 0.992 30.767 29.762 0.023 0.000 1.447 23 H HN 0.720 nan 8.280 nan 0.000 0.496 24 G N 0.494 109.354 108.800 0.100 0.000 2.630 24 G HA2 0.445 4.397 3.960 -0.012 0.000 0.223 24 G HA3 0.445 4.397 3.960 -0.012 0.000 0.223 24 G C -0.402 174.531 174.900 0.054 0.000 1.434 24 G CA -0.014 45.134 45.100 0.079 0.000 1.057 24 G HN 0.304 nan 8.290 nan 0.000 0.570 25 A N 0.148 123.007 122.820 0.066 0.000 2.404 25 A HA 0.534 4.846 4.320 -0.012 0.000 0.273 25 A C -1.144 176.495 177.584 0.091 0.000 1.144 25 A CA -0.881 51.197 52.037 0.068 0.000 0.806 25 A CB 0.624 19.662 19.000 0.065 0.000 1.080 25 A HN 0.300 nan 8.150 nan 0.000 0.509 26 P HA -0.196 nan 4.420 nan 0.000 0.216 26 P C 1.661 179.071 177.300 0.183 0.000 1.150 26 P CA 2.078 65.270 63.100 0.153 0.000 0.837 26 P CB 0.210 32.029 31.700 0.199 0.000 0.786 27 A N -0.146 122.754 122.820 0.133 0.000 1.933 27 A HA -0.253 4.060 4.320 -0.012 0.000 0.218 27 A C 2.334 179.975 177.584 0.095 0.000 1.175 27 A CA 1.804 53.907 52.037 0.110 0.000 0.628 27 A CB -1.238 17.810 19.000 0.079 0.000 0.814 27 A HN 0.211 nan 8.150 nan 0.000 0.444 28 E N -1.415 118.842 120.200 0.094 0.000 2.072 28 E HA -0.172 4.171 4.350 -0.012 0.000 0.191 28 E C 1.757 178.407 176.600 0.082 0.000 0.985 28 E CA 1.088 57.532 56.400 0.073 0.000 0.801 28 E CB -0.247 29.494 29.700 0.068 0.000 0.750 28 E HN 0.581 nan 8.360 nan 0.000 0.452 29 F N 2.163 122.084 119.950 -0.047 0.000 2.095 29 F HA -0.205 4.314 4.527 -0.014 0.000 0.298 29 F C 1.972 177.731 175.800 -0.068 0.000 1.104 29 F CA 1.994 59.933 58.000 -0.101 0.000 1.232 29 F CB -0.130 38.737 39.000 -0.221 0.000 0.987 29 F HN 0.028 nan 8.300 nan 0.000 0.475 30 E N -0.839 119.361 120.200 0.001 0.000 2.110 30 E HA -0.219 4.123 4.350 -0.012 0.000 0.193 30 E C 2.390 178.972 176.600 -0.030 0.000 0.988 30 E CA 1.294 57.670 56.400 -0.040 0.000 0.804 30 E CB -0.390 29.374 29.700 0.106 0.000 0.745 30 E HN 0.388 nan 8.360 nan 0.000 0.458 31 S N 0.245 115.937 115.700 -0.013 0.000 2.368 31 S HA -0.113 4.350 4.470 -0.012 0.000 0.224 31 S C 2.164 176.736 174.600 -0.047 0.000 1.029 31 S CA 0.761 58.955 58.200 -0.010 0.000 0.988 31 S CB -0.085 63.118 63.200 0.004 0.000 0.838 31 S HN 0.062 nan 8.310 nan 0.000 0.462 32 V N 1.044 120.902 119.914 -0.094 0.000 2.332 32 V HA -0.156 3.956 4.120 -0.012 0.000 0.248 32 V C 2.035 177.994 176.094 -0.226 0.000 1.055 32 V CA 2.128 64.341 62.300 -0.146 0.000 1.038 32 V CB -0.817 30.892 31.823 -0.191 0.000 0.651 32 V HN 0.552 nan 8.190 nan 0.000 0.450 33 F N 0.398 120.140 119.950 -0.347 0.000 2.171 33 F HA -0.143 4.379 4.527 -0.009 0.000 0.300 33 F C 2.355 178.043 175.800 -0.186 0.000 1.090 33 F CA 1.285 59.090 58.000 -0.324 0.000 1.293 33 F CB -0.317 38.398 39.000 -0.475 0.000 1.013 33 F HN 0.103 nan 8.300 nan 0.000 0.486 34 A N 0.137 122.992 122.820 0.059 0.000 1.902 34 A HA -0.199 4.113 4.320 -0.012 0.000 0.217 34 A C 2.237 179.782 177.584 -0.065 0.000 1.181 34 A CA 1.591 53.646 52.037 0.031 0.000 0.623 34 A CB -0.589 18.434 19.000 0.037 0.000 0.818 34 A HN 0.335 nan 8.150 nan 0.000 0.443 35 R N -1.038 119.403 120.500 -0.098 0.000 2.092 35 R HA -0.060 4.272 4.340 -0.012 0.000 0.231 35 R C 2.217 178.257 176.300 -0.433 0.000 1.119 35 R CA 1.634 57.645 56.100 -0.149 0.000 0.970 35 R CB -0.617 29.673 30.300 -0.016 0.000 0.864 35 R HN 0.541 nan 8.270 nan 0.000 0.440 36 T N 1.060 115.321 114.554 -0.489 0.000 2.708 36 T HA -0.135 4.208 4.350 -0.012 0.000 0.266 36 T C 1.995 176.497 174.700 -0.331 0.000 1.037 36 T CA 1.459 63.178 62.100 -0.635 0.000 1.146 36 T CB -0.255 68.320 68.868 -0.489 0.000 0.865 36 T HN 0.350 nan 8.240 nan 0.000 0.435 37 A N 1.503 124.201 122.820 -0.203 0.000 1.940 37 A HA 0.103 4.416 4.320 -0.012 0.000 0.219 37 A C 2.634 180.057 177.584 -0.269 0.000 1.176 37 A CA 1.909 53.785 52.037 -0.268 0.000 0.631 37 A CB -1.095 17.478 19.000 -0.711 0.000 0.814 37 A HN 0.518 nan 8.150 nan 0.000 0.446 38 A N -1.096 121.595 122.820 -0.215 0.000 1.933 38 A HA -0.019 4.294 4.320 -0.012 0.000 0.218 38 A C 2.038 179.505 177.584 -0.194 0.000 1.175 38 A CA 1.510 53.439 52.037 -0.181 0.000 0.628 38 A CB -0.714 18.224 19.000 -0.104 0.000 0.814 38 A HN 0.809 nan 8.150 nan 0.000 0.444 39 F N -0.336 119.393 119.950 -0.369 0.000 2.102 39 F HA -0.168 4.351 4.527 -0.013 0.000 0.298 39 F C 1.803 177.450 175.800 -0.254 0.000 1.105 39 F CA 1.756 59.552 58.000 -0.339 0.000 1.239 39 F CB -0.329 38.359 39.000 -0.520 0.000 0.991 39 F HN 0.182 nan 8.300 nan 0.000 0.474 40 F N 1.050 120.765 119.950 -0.392 0.000 2.186 40 F HA -0.015 4.504 4.527 -0.013 0.000 0.299 40 F C 2.625 177.919 175.800 -0.843 0.000 1.090 40 F CA 0.876 58.599 58.000 -0.463 0.000 1.307 40 F CB -1.562 37.404 39.000 -0.058 0.000 1.019 40 F HN 0.106 nan 8.300 nan 0.000 0.489 41 A N -0.067 122.237 122.820 -0.859 0.000 2.125 41 A HA -0.156 4.157 4.320 -0.012 0.000 0.219 41 A C 2.150 179.530 177.584 -0.340 0.000 1.156 41 A CA 1.106 52.639 52.037 -0.839 0.000 0.671 41 A CB -0.624 18.067 19.000 -0.516 0.000 0.794 41 A HN 0.364 nan 8.150 nan 0.000 0.459 42 R N -0.528 119.788 120.500 -0.306 0.000 2.317 42 R HA 0.087 4.419 4.340 -0.012 0.000 0.208 42 R C -0.291 175.924 176.300 -0.142 0.000 0.914 42 R CA 0.068 56.056 56.100 -0.187 0.000 1.060 42 R CB 0.169 30.362 30.300 -0.178 0.000 1.015 42 R HN 0.461 nan 8.270 nan 0.000 0.498 43 Q N 1.150 120.878 119.800 -0.120 0.000 2.241 43 Q HA 0.307 4.640 4.340 -0.012 0.000 0.254 43 Q C -2.373 173.724 176.000 0.162 0.000 0.917 43 Q CA -2.621 53.203 55.803 0.035 0.000 0.919 43 Q CB 0.986 29.845 28.738 0.201 0.000 1.237 43 Q HN -0.099 nan 8.270 nan 0.000 0.434 44 P HA 0.042 nan 4.420 nan 0.000 0.265 44 P C 0.700 178.157 177.300 0.261 0.000 1.193 44 P CA 0.961 64.150 63.100 0.149 0.000 0.765 44 P CB 0.451 32.213 31.700 0.104 0.000 0.823 45 G N 2.035 110.958 108.800 0.205 0.000 2.217 45 G HA2 -0.284 3.669 3.960 -0.012 0.000 0.246 45 G HA3 -0.284 3.669 3.960 -0.012 0.000 0.246 45 G C 0.099 175.094 174.900 0.158 0.000 0.990 45 G CA -0.350 44.896 45.100 0.244 0.000 0.627 45 G HN 0.558 nan 8.290 nan 0.000 0.522 46 F N 1.612 121.444 119.950 -0.197 0.000 2.578 46 F HA 0.469 4.988 4.527 -0.013 0.000 0.376 46 F C 1.261 176.790 175.800 -0.452 0.000 1.085 46 F CA 0.751 58.266 58.000 -0.809 0.000 1.260 46 F CB 1.099 39.668 39.000 -0.719 0.000 1.095 46 F HN -0.069 nan 8.300 nan 0.000 0.573 47 V N 5.522 124.652 119.914 -1.307 0.000 2.721 47 V HA 0.234 4.346 4.120 -0.012 0.000 0.236 47 V C 0.051 175.519 176.094 -1.043 0.000 1.116 47 V CA 0.892 62.688 62.300 -0.841 0.000 1.148 47 V CB -0.050 31.477 31.823 -0.493 0.000 0.886 47 V HN 0.831 nan 8.190 nan 0.000 0.490 48 R N 0.058 119.763 120.500 -1.325 0.000 2.690 48 R HA 0.557 4.890 4.340 -0.012 0.000 0.269 48 R C -1.391 174.697 176.300 -0.353 0.000 1.037 48 R CA -0.727 54.942 56.100 -0.719 0.000 0.877 48 R CB 1.437 31.554 30.300 -0.305 0.000 1.255 48 R HN 0.328 nan 8.270 nan 0.000 0.467 49 H N 0.181 119.275 119.070 0.039 0.000 2.667 49 H HA 0.561 5.111 4.556 -0.011 0.000 0.353 49 H C -1.682 173.721 175.328 0.124 0.000 1.072 49 H CA -0.247 55.936 56.048 0.224 0.000 1.214 49 H CB 2.710 32.752 29.762 0.467 0.000 1.600 49 H HN 0.720 nan 8.280 nan 0.000 0.527 50 T N 5.875 120.195 114.554 -0.389 0.000 2.879 50 T HA 0.291 4.634 4.350 -0.012 0.000 0.290 50 T C -1.182 173.249 174.700 -0.448 0.000 0.993 50 T CA -0.666 61.172 62.100 -0.436 0.000 0.975 50 T CB 1.136 69.891 68.868 -0.187 0.000 0.981 50 T HN 0.505 nan 8.240 nan 0.000 0.439 51 L N 4.666 125.629 121.223 -0.434 0.000 2.265 51 L HA 0.614 4.946 4.340 -0.012 0.000 0.289 51 L C -1.171 175.660 176.870 -0.066 0.000 1.033 51 L CA -0.452 54.255 54.840 -0.222 0.000 0.814 51 L CB 0.278 42.200 42.059 -0.227 0.000 1.203 51 L HN 0.588 nan 8.230 nan 0.000 0.423 52 L N 5.028 126.244 121.223 -0.012 0.000 2.334 52 L HA 0.633 4.965 4.340 -0.012 0.000 0.275 52 L C -0.019 176.820 176.870 -0.052 0.000 1.036 52 L CA -0.711 54.115 54.840 -0.024 0.000 0.807 52 L CB 1.586 43.621 42.059 -0.039 0.000 1.231 52 L HN 0.585 nan 8.230 nan 0.000 0.438 53 R N 1.734 122.120 120.500 -0.191 0.000 2.534 53 R HA 0.282 4.614 4.340 -0.012 0.000 0.301 53 R C -0.699 175.429 176.300 -0.285 0.000 0.961 53 R CA -0.658 55.162 56.100 -0.467 0.000 0.871 53 R CB 1.789 31.733 30.300 -0.594 0.000 1.170 53 R HN 0.654 nan 8.270 nan 0.000 0.446 54 E N 3.193 123.229 120.200 -0.273 0.000 2.376 54 E HA 0.029 4.371 4.350 -0.012 0.000 0.266 54 E C -0.498 176.018 176.600 -0.141 0.000 1.009 54 E CA -0.178 56.129 56.400 -0.156 0.000 0.902 54 E CB 0.700 30.332 29.700 -0.113 0.000 0.972 54 E HN 0.374 nan 8.360 nan 0.000 0.439 55 R N 3.524 123.965 120.500 -0.098 0.000 2.522 55 R HA -0.041 4.292 4.340 -0.012 0.000 0.284 55 R C -0.290 175.970 176.300 -0.067 0.000 1.032 55 R CA 0.229 56.282 56.100 -0.078 0.000 1.049 55 R CB 0.249 30.514 30.300 -0.058 0.000 0.956 55 R HN 0.694 nan 8.270 nan 0.000 0.422 56 D N 1.171 121.535 120.400 -0.060 0.000 2.911 56 D HA -0.178 4.454 4.640 -0.012 0.000 0.227 56 D C -0.735 175.535 176.300 -0.049 0.000 1.164 56 D CA 1.471 55.444 54.000 -0.046 0.000 0.782 56 D CB -0.500 40.280 40.800 -0.034 0.000 1.094 56 D HN 0.519 nan 8.370 nan 0.000 0.425 57 K N -0.024 120.333 120.400 -0.071 0.000 2.371 57 K HA 0.247 4.559 4.320 -0.012 0.000 0.251 57 K C 0.732 177.279 176.600 -0.088 0.000 0.934 57 K CA -0.701 55.544 56.287 -0.069 0.000 0.798 57 K CB 1.773 34.229 32.500 -0.075 0.000 1.204 57 K HN -0.171 nan 8.250 nan 0.000 0.427 58 D N 0.061 120.430 120.400 -0.052 0.000 2.327 58 D HA -0.118 4.514 4.640 -0.012 0.000 0.205 58 D C 0.739 177.036 176.300 -0.005 0.000 0.989 58 D CA 0.679 54.662 54.000 -0.029 0.000 0.873 58 D CB 0.090 40.895 40.800 0.008 0.000 0.955 58 D HN 0.523 nan 8.370 nan 0.000 0.515 59 N N -0.521 118.164 118.700 -0.026 0.000 2.184 59 N HA 0.045 4.777 4.740 -0.012 0.000 0.206 59 N C -0.580 174.939 175.510 0.015 0.000 1.151 59 N CA -0.344 52.703 53.050 -0.005 0.000 0.878 59 N CB 0.412 38.857 38.487 -0.069 0.000 1.014 59 N HN 0.038 nan 8.380 nan 0.000 0.512 60 S N 0.138 115.820 115.700 -0.030 0.000 2.566 60 S HA 0.550 5.012 4.470 -0.012 0.000 0.324 60 S C -1.742 172.827 174.600 -0.051 0.000 1.081 60 S CA -0.496 57.704 58.200 0.001 0.000 1.105 60 S CB 0.139 63.314 63.200 -0.042 0.000 0.981 60 S HN 0.179 nan 8.310 nan 0.000 0.464 61 Y N 2.144 122.465 120.300 0.036 0.000 2.570 61 Y HA 0.696 5.243 4.550 -0.004 0.000 0.345 61 Y C -0.302 175.719 175.900 0.202 0.000 1.014 61 Y CA -0.954 57.212 58.100 0.110 0.000 1.063 61 Y CB 2.127 40.687 38.460 0.166 0.000 1.272 61 Y HN 0.369 nan 8.280 nan 0.000 0.477 62 V N 2.171 122.271 119.914 0.310 0.000 2.623 62 V HA 0.300 4.413 4.120 -0.012 0.000 0.304 62 V C -0.827 175.381 176.094 0.190 0.000 1.054 62 V CA -1.240 61.202 62.300 0.235 0.000 0.882 62 V CB 1.810 33.679 31.823 0.077 0.000 1.002 62 V HN 0.827 nan 8.190 nan 0.000 0.424 63 N N 4.418 123.281 118.700 0.271 0.000 2.438 63 N HA 0.611 5.343 4.740 -0.012 0.000 0.282 63 N C -1.283 174.321 175.510 0.157 0.000 1.037 63 N CA -0.521 52.651 53.050 0.203 0.000 0.942 63 N CB 1.211 39.987 38.487 0.482 0.000 1.136 63 N HN 0.622 nan 8.380 nan 0.000 0.481 64 I N 2.533 123.158 120.570 0.092 0.000 2.382 64 I HA 0.402 4.564 4.170 -0.012 0.000 0.286 64 I C -0.428 175.778 176.117 0.147 0.000 1.002 64 I CA -0.611 60.726 61.300 0.062 0.000 1.135 64 I CB 1.739 39.719 38.000 -0.033 0.000 1.288 64 I HN 0.469 nan 8.210 nan 0.000 0.448 65 A N 6.537 129.505 122.820 0.248 0.000 2.335 65 A HA 0.792 5.105 4.320 -0.012 0.000 0.304 65 A C -0.803 176.850 177.584 0.115 0.000 1.118 65 A CA -0.520 51.682 52.037 0.276 0.000 0.757 65 A CB 1.302 20.664 19.000 0.603 0.000 1.188 65 A HN 0.415 nan 8.150 nan 0.000 0.460 66 V N 1.815 121.602 119.914 -0.213 0.000 2.472 66 V HA 0.570 4.683 4.120 -0.012 0.000 0.290 66 V C -0.782 174.983 176.094 -0.548 0.000 1.037 66 V CA -0.292 61.868 62.300 -0.232 0.000 0.908 66 V CB 0.955 32.641 31.823 -0.228 0.000 0.985 66 V HN 0.908 nan 8.190 nan 0.000 0.454 67 W N 1.312 122.533 121.300 -0.131 0.000 2.936 67 W HA 0.489 5.142 4.660 -0.013 0.000 0.338 67 W C 1.435 177.931 176.519 -0.038 0.000 1.121 67 W CA -0.426 56.879 57.345 -0.066 0.000 1.209 67 W CB 1.811 31.272 29.460 0.001 0.000 1.420 67 W HN 0.706 nan 8.180 nan 0.000 0.516 68 T N -2.362 112.317 114.554 0.209 0.000 2.833 68 T HA -0.084 4.259 4.350 -0.012 0.000 0.269 68 T C -0.003 174.781 174.700 0.140 0.000 1.054 68 T CA 1.868 64.040 62.100 0.120 0.000 1.135 68 T CB -0.335 68.591 68.868 0.097 0.000 0.869 68 T HN 0.491 nan 8.240 nan 0.000 0.466 69 D N -2.000 118.521 120.400 0.203 0.000 2.692 69 D HA 0.210 4.843 4.640 -0.012 0.000 0.290 69 D C 0.348 176.787 176.300 0.233 0.000 1.281 69 D CA -0.790 53.317 54.000 0.177 0.000 0.804 69 D CB 0.103 40.980 40.800 0.128 0.000 1.331 69 D HN -0.095 nan 8.370 nan 0.000 0.432 70 H N -0.159 118.961 119.070 0.083 0.000 2.353 70 H HA -0.056 4.493 4.556 -0.012 0.000 0.300 70 H C 0.710 176.076 175.328 0.063 0.000 1.090 70 H CA 2.195 58.294 56.048 0.086 0.000 1.327 70 H CB -0.045 29.755 29.762 0.064 0.000 1.383 70 H HN 0.408 nan 8.280 nan 0.000 0.508 71 D N 0.012 120.419 120.400 0.012 0.000 2.117 71 D HA -0.103 4.530 4.640 -0.012 0.000 0.197 71 D C 2.246 178.498 176.300 -0.080 0.000 0.987 71 D CA 1.415 55.354 54.000 -0.102 0.000 0.829 71 D CB -0.602 40.173 40.800 -0.040 0.000 0.961 71 D HN 0.495 nan 8.370 nan 0.000 0.460 72 A N 0.515 123.351 122.820 0.027 0.000 1.933 72 A HA -0.188 4.125 4.320 -0.012 0.000 0.218 72 A C 2.087 179.587 177.584 -0.139 0.000 1.175 72 A CA 1.056 53.128 52.037 0.059 0.000 0.628 72 A CB -0.931 18.216 19.000 0.245 0.000 0.814 72 A HN 0.245 nan 8.150 nan 0.000 0.444 73 F N 0.643 120.320 119.950 -0.455 0.000 2.075 73 F HA -0.137 4.383 4.527 -0.012 0.000 0.297 73 F C 2.357 177.701 175.800 -0.761 0.000 1.113 73 F CA 1.857 59.209 58.000 -1.081 0.000 1.218 73 F CB -0.419 38.077 39.000 -0.840 0.000 0.984 73 F HN 0.109 nan 8.300 nan 0.000 0.472 74 R N -0.044 120.082 120.500 -0.624 0.000 2.096 74 R HA -0.129 4.204 4.340 -0.012 0.000 0.235 74 R C 2.421 178.438 176.300 -0.471 0.000 1.127 74 R CA 1.588 57.307 56.100 -0.636 0.000 0.968 74 R CB -0.321 29.689 30.300 -0.482 0.000 0.861 74 R HN 0.317 nan 8.270 nan 0.000 0.440 75 R N -0.069 120.230 120.500 -0.334 0.000 2.092 75 R HA -0.041 4.292 4.340 -0.012 0.000 0.231 75 R C 2.287 178.475 176.300 -0.185 0.000 1.119 75 R CA 1.142 57.121 56.100 -0.200 0.000 0.970 75 R CB -0.244 29.989 30.300 -0.112 0.000 0.864 75 R HN 0.191 nan 8.270 nan 0.000 0.440 76 A N 1.365 124.012 122.820 -0.287 0.000 1.877 76 A HA -0.129 4.184 4.320 -0.012 0.000 0.216 76 A C 2.124 179.646 177.584 -0.102 0.000 1.186 76 A CA 1.158 53.107 52.037 -0.147 0.000 0.620 76 A CB -0.539 18.277 19.000 -0.306 0.000 0.822 76 A HN 0.187 nan 8.150 nan 0.000 0.443 77 L N -1.001 119.946 121.223 -0.460 0.000 2.275 77 L HA -0.118 4.214 4.340 -0.012 0.000 0.215 77 L C 2.711 179.493 176.870 -0.146 0.000 1.119 77 L CA 0.761 55.286 54.840 -0.526 0.000 0.790 77 L CB -0.363 41.256 42.059 -0.733 0.000 0.919 77 L HN 0.451 nan 8.230 nan 0.000 0.443 78 A N -1.610 121.139 122.820 -0.119 0.000 2.178 78 A HA 0.031 4.344 4.320 -0.012 0.000 0.211 78 A C 0.973 178.583 177.584 0.043 0.000 1.157 78 A CA 0.007 52.025 52.037 -0.033 0.000 0.780 78 A CB -0.016 18.939 19.000 -0.075 0.000 0.828 78 A HN 0.225 nan 8.150 nan 0.000 0.476 79 Q N 0.113 119.981 119.800 0.114 0.000 2.364 79 Q HA 0.127 4.459 4.340 -0.012 0.000 0.267 79 Q C -1.697 174.383 176.000 0.133 0.000 0.999 79 Q CA -1.785 54.118 55.803 0.167 0.000 0.886 79 Q CB 0.187 29.121 28.738 0.327 0.000 1.243 79 Q HN 0.157 nan 8.270 nan 0.000 0.415 80 P HA -0.139 nan 4.420 nan 0.000 0.218 80 P C 1.102 178.377 177.300 -0.043 0.000 1.148 80 P CA 1.538 64.644 63.100 0.010 0.000 0.822 80 P CB 0.130 31.832 31.700 0.005 0.000 0.784 81 G N -1.272 107.536 108.800 0.014 0.000 2.498 81 G HA2 -0.267 3.686 3.960 -0.012 0.000 0.219 81 G HA3 -0.267 3.686 3.960 -0.012 0.000 0.219 81 G C 1.220 175.768 174.900 -0.587 0.000 1.119 81 G CA 0.012 45.046 45.100 -0.109 0.000 0.766 81 G HN 0.190 nan 8.290 nan 0.000 0.552 82 F N 1.049 120.537 119.950 -0.769 0.000 2.325 82 F HA 0.201 4.720 4.527 -0.013 0.000 0.299 82 F C 2.270 177.791 175.800 -0.465 0.000 1.090 82 F CA 0.242 57.713 58.000 -0.881 0.000 1.392 82 F CB -0.131 38.613 39.000 -0.428 0.000 1.053 82 F HN 0.049 nan 8.300 nan 0.000 0.521 83 L N 0.588 121.551 121.223 -0.434 0.000 2.012 83 L HA -0.176 4.157 4.340 -0.012 0.000 0.210 83 L C -0.344 176.224 176.870 -0.504 0.000 1.073 83 L CA 1.455 56.038 54.840 -0.429 0.000 0.748 83 L CB -2.051 39.865 42.059 -0.238 0.000 0.891 83 L HN 0.077 nan 8.230 nan 0.000 0.431 84 P HA -0.134 nan 4.420 nan 0.000 0.218 84 P C 1.041 177.978 177.300 -0.606 0.000 1.149 84 P CA 1.528 64.302 63.100 -0.543 0.000 0.817 84 P CB -0.062 31.270 31.700 -0.614 0.000 0.785 85 H N -0.501 118.259 119.070 -0.517 0.000 2.333 85 H HA 0.046 4.595 4.556 -0.012 0.000 0.302 85 H C 2.091 177.079 175.328 -0.568 0.000 1.075 85 H CA 1.331 57.062 56.048 -0.528 0.000 1.348 85 H CB -0.747 28.672 29.762 -0.571 0.000 1.393 85 H HN 0.026 nan 8.280 nan 0.000 0.509 86 A N 0.394 122.746 122.820 -0.780 0.000 1.908 86 A HA -0.214 4.098 4.320 -0.012 0.000 0.218 86 A C 2.333 179.742 177.584 -0.292 0.000 1.181 86 A CA 2.166 53.828 52.037 -0.624 0.000 0.627 86 A CB -1.037 17.430 19.000 -0.889 0.000 0.818 86 A HN 0.417 nan 8.150 nan 0.000 0.445 87 T N 0.166 114.542 114.554 -0.296 0.000 2.746 87 T HA -0.017 4.326 4.350 -0.012 0.000 0.267 87 T C 2.218 176.846 174.700 -0.121 0.000 1.039 87 T CA 1.621 63.614 62.100 -0.178 0.000 1.142 87 T CB -0.424 68.330 68.868 -0.191 0.000 0.866 87 T HN 0.606 nan 8.240 nan 0.000 0.444 88 A N 1.062 123.791 122.820 -0.152 0.000 1.898 88 A HA 0.059 4.372 4.320 -0.012 0.000 0.216 88 A C 2.302 179.865 177.584 -0.034 0.000 1.181 88 A CA 1.083 53.063 52.037 -0.094 0.000 0.620 88 A CB -0.794 18.133 19.000 -0.122 0.000 0.819 88 A HN 0.462 nan 8.150 nan 0.000 0.442 89 L N -0.964 120.228 121.223 -0.051 0.000 2.046 89 L HA -0.171 4.161 4.340 -0.012 0.000 0.208 89 L C 2.774 179.751 176.870 0.177 0.000 1.077 89 L CA 1.010 55.892 54.840 0.069 0.000 0.747 89 L CB -0.461 41.630 42.059 0.052 0.000 0.896 89 L HN 0.270 nan 8.230 nan 0.000 0.432 90 R N 0.133 120.699 120.500 0.109 0.000 2.152 90 R HA -0.094 4.239 4.340 -0.012 0.000 0.232 90 R C 2.186 178.551 176.300 0.108 0.000 1.117 90 R CA 1.319 57.492 56.100 0.122 0.000 0.981 90 R CB -0.728 29.611 30.300 0.066 0.000 0.870 90 R HN 0.363 nan 8.270 nan 0.000 0.451 91 A N 0.273 123.138 122.820 0.076 0.000 2.066 91 A HA -0.003 4.309 4.320 -0.012 0.000 0.218 91 A C 2.043 179.690 177.584 0.105 0.000 1.157 91 A CA 0.854 52.931 52.037 0.067 0.000 0.670 91 A CB -0.060 18.959 19.000 0.032 0.000 0.804 91 A HN 0.208 nan 8.150 nan 0.000 0.453 92 L N -0.933 120.381 121.223 0.152 0.000 2.672 92 L HA 0.178 4.510 4.340 -0.012 0.000 0.236 92 L C 0.661 177.649 176.870 0.197 0.000 1.092 92 L CA 0.519 55.464 54.840 0.176 0.000 0.887 92 L CB 0.397 42.588 42.059 0.220 0.000 1.168 92 L HN 0.420 nan 8.230 nan 0.000 0.502 93 S N -1.340 114.521 115.700 0.269 0.000 2.618 93 S HA 0.623 5.086 4.470 -0.012 0.000 0.277 93 S C -0.322 174.501 174.600 0.372 0.000 1.138 93 S CA -0.601 57.779 58.200 0.300 0.000 0.844 93 S CB 1.882 65.318 63.200 0.393 0.000 1.127 93 S HN 0.070 nan 8.310 nan 0.000 0.474 94 T N -0.666 114.117 114.554 0.383 0.000 2.943 94 T HA 0.872 5.215 4.350 -0.012 0.000 0.284 94 T C -0.041 174.795 174.700 0.227 0.000 1.015 94 T CA -0.397 61.876 62.100 0.289 0.000 1.042 94 T CB 1.070 70.113 68.868 0.292 0.000 1.055 94 T HN 1.665 nan 8.240 nan 0.000 0.500 95 S N 0.082 115.850 115.700 0.114 0.000 2.565 95 S HA 0.641 5.103 4.470 -0.012 0.000 0.269 95 S C -1.769 172.814 174.600 -0.028 0.000 1.153 95 S CA -1.112 57.048 58.200 -0.067 0.000 0.835 95 S CB 1.827 64.843 63.200 -0.308 0.000 1.122 95 S HN 0.857 nan 8.310 nan 0.000 0.462 96 E N 0.600 120.746 120.200 -0.089 0.000 2.290 96 E HA 0.489 4.832 4.350 -0.012 0.000 0.274 96 E C -1.470 175.094 176.600 -0.060 0.000 0.889 96 E CA -0.634 55.734 56.400 -0.054 0.000 0.760 96 E CB 1.878 31.550 29.700 -0.047 0.000 1.206 96 E HN 0.868 nan 8.360 nan 0.000 0.419 97 H N -0.072 118.979 119.070 -0.031 0.000 2.797 97 H HA 0.865 5.413 4.556 -0.013 0.000 0.372 97 H C -0.509 174.828 175.328 0.015 0.000 1.168 97 H CA -0.936 55.067 56.048 -0.076 0.000 1.163 97 H CB 2.080 31.869 29.762 0.045 0.000 1.778 97 H HN 0.548 nan 8.280 nan 0.000 0.551 98 G N 0.684 109.584 108.800 0.167 0.000 2.690 98 G HA2 0.504 4.457 3.960 -0.012 0.000 0.293 98 G HA3 0.504 4.457 3.960 -0.012 0.000 0.293 98 G C -1.749 173.301 174.900 0.250 0.000 1.399 98 G CA -1.177 44.011 45.100 0.148 0.000 0.890 98 G HN 0.642 nan 8.290 nan 0.000 0.485 99 L N 0.598 121.820 121.223 -0.002 0.000 2.322 99 L HA 0.673 5.005 4.340 -0.012 0.000 0.281 99 L C -0.952 175.747 176.870 -0.284 0.000 1.014 99 L CA -0.610 54.248 54.840 0.029 0.000 0.815 99 L CB 1.499 43.538 42.059 -0.034 0.000 1.247 99 L HN 0.385 nan 8.230 nan 0.000 0.421 100 F N -0.063 119.871 119.950 -0.026 0.000 2.620 100 F HA 0.596 5.118 4.527 -0.010 0.000 0.320 100 F C 0.197 175.976 175.800 -0.035 0.000 1.069 100 F CA -0.663 57.318 58.000 -0.031 0.000 0.953 100 F CB 2.418 41.402 39.000 -0.027 0.000 1.322 100 F HN 0.182 nan 8.300 nan 0.000 0.479 101 T N 1.107 115.761 114.554 0.166 0.000 2.841 101 T HA 0.662 5.005 4.350 -0.012 0.000 0.283 101 T C -0.537 174.216 174.700 0.088 0.000 1.000 101 T CA -0.673 61.481 62.100 0.090 0.000 0.977 101 T CB 1.547 70.440 68.868 0.041 0.000 0.979 101 T HN 0.758 nan 8.240 nan 0.000 0.446 102 A N 2.899 125.749 122.820 0.051 0.000 2.488 102 A HA 0.393 4.705 4.320 -0.012 0.000 0.249 102 A C 1.233 178.830 177.584 0.022 0.000 1.083 102 A CA -0.162 51.890 52.037 0.025 0.000 0.768 102 A CB 0.291 19.292 19.000 0.002 0.000 1.017 102 A HN 0.775 nan 8.150 nan 0.000 0.496 103 R N 0.641 121.152 120.500 0.018 0.000 2.191 103 R HA 0.142 4.475 4.340 -0.012 0.000 0.196 103 R C -0.083 176.219 176.300 0.004 0.000 0.991 103 R CA 0.820 56.929 56.100 0.014 0.000 1.075 103 R CB 0.177 30.490 30.300 0.021 0.000 1.040 103 R HN 0.894 nan 8.270 nan 0.000 0.526 104 Q N 0.278 120.077 119.800 -0.002 0.000 2.379 104 Q HA 0.408 4.740 4.340 -0.012 0.000 0.278 104 Q C -1.071 174.921 176.000 -0.014 0.000 1.068 104 Q CA -0.595 55.204 55.803 -0.007 0.000 0.816 104 Q CB 2.994 31.727 28.738 -0.008 0.000 1.387 104 Q HN 0.070 nan 8.270 nan 0.000 0.413 105 T N -0.713 113.831 114.554 -0.016 0.000 2.956 105 T HA 0.772 5.114 4.350 -0.012 0.000 0.312 105 T C -0.884 173.804 174.700 -0.019 0.000 1.151 105 T CA -0.643 61.444 62.100 -0.021 0.000 1.024 105 T CB 0.982 69.836 68.868 -0.024 0.000 1.140 105 T HN 0.462 nan 8.240 nan 0.000 0.473 106 L N 0.000 121.210 121.223 -0.022 0.000 2.949 106 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 106 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 106 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 106 L HN 0.000 nan 8.230 nan 0.000 0.502