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 3dhi_1_C DATA FIRST_RESID 2 DATA SEQUENCE SAFPVHAAFE KDFLVQLVVV DLNDSMDQVA EKVAYHCVNR RVAPREGVMR DATA SEQUENCE VRKHRSTELF PRDMTIAESG LNPTEVIDVV FE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.646 174.600 0.076 0.000 1.055 2 S CA 0.000 58.230 58.200 0.051 0.000 1.107 2 S CB 0.000 63.213 63.200 0.021 0.000 0.593 3 A N 1.774 124.629 122.820 0.058 0.000 2.511 3 A HA 0.606 4.926 4.320 0.000 0.000 0.242 3 A C -0.582 177.074 177.584 0.119 0.000 1.069 3 A CA 0.404 52.480 52.037 0.064 0.000 0.763 3 A CB -0.332 18.680 19.000 0.019 0.000 1.001 3 A HN 1.036 nan 8.150 nan 0.000 0.498 4 F N 5.298 125.220 119.950 -0.046 0.000 2.828 4 F HA 0.450 4.977 4.527 0.000 0.000 0.355 4 F C -2.455 173.303 175.800 -0.070 0.000 1.200 4 F CA -2.151 55.816 58.000 -0.054 0.000 1.062 4 F CB 2.416 41.383 39.000 -0.054 0.000 1.351 4 F HN 0.394 nan 8.300 nan 0.000 0.504 5 P HA 0.268 nan 4.420 nan 0.000 0.281 5 P C -1.047 176.131 177.300 -0.203 0.000 1.252 5 P CA -0.006 62.974 63.100 -0.199 0.000 0.778 5 P CB 1.764 33.310 31.700 -0.257 0.000 0.895 6 V N 1.111 120.957 119.914 -0.114 0.000 3.074 6 V HA 0.598 4.718 4.120 0.000 0.000 0.314 6 V C -0.700 175.217 176.094 -0.295 0.000 1.117 6 V CA -1.036 61.206 62.300 -0.098 0.000 1.014 6 V CB 1.588 33.469 31.823 0.097 0.000 1.057 6 V HN 0.460 nan 8.190 nan 0.000 0.438 7 H N 1.248 120.325 119.070 0.011 0.000 2.476 7 H HA 0.848 5.404 4.556 -0.000 0.000 0.328 7 H C 0.104 175.424 175.328 -0.012 0.000 1.073 7 H CA 0.431 56.465 56.048 -0.023 0.000 1.229 7 H CB 1.692 31.420 29.762 -0.058 0.000 1.432 7 H HN 1.186 nan 8.280 nan 0.000 0.477 8 A N 2.427 125.303 122.820 0.095 0.000 2.371 8 A HA 0.755 5.075 4.320 0.000 0.000 0.311 8 A C -0.770 176.858 177.584 0.073 0.000 1.068 8 A CA -0.668 51.421 52.037 0.087 0.000 0.744 8 A CB 0.933 20.002 19.000 0.115 0.000 1.239 8 A HN 0.760 nan 8.150 nan 0.000 0.435 9 A N 1.884 124.745 122.820 0.069 0.000 2.273 9 A HA 0.651 4.971 4.320 0.000 0.000 0.315 9 A C -0.862 176.797 177.584 0.126 0.000 1.256 9 A CA -0.353 51.728 52.037 0.074 0.000 0.851 9 A CB 0.064 19.091 19.000 0.044 0.000 1.172 9 A HN 0.969 nan 8.150 nan 0.000 0.508 10 F N 1.913 121.886 119.950 0.039 0.000 2.396 10 F HA 0.301 4.828 4.527 0.000 0.000 0.343 10 F C 0.923 176.776 175.800 0.089 0.000 1.104 10 F CA -0.238 57.801 58.000 0.065 0.000 1.161 10 F CB 0.896 39.940 39.000 0.074 0.000 1.146 10 F HN 0.716 nan 8.300 nan 0.000 0.522 11 E N 5.827 125.837 120.200 -0.316 0.000 2.585 11 E HA -0.041 4.309 4.350 0.000 0.000 0.252 11 E C 0.068 176.792 176.600 0.206 0.000 0.981 11 E CA 0.673 57.043 56.400 -0.049 0.000 0.943 11 E CB 0.135 29.783 29.700 -0.088 0.000 0.923 11 E HN 0.779 nan 8.360 nan 0.000 0.486 12 K N 1.544 122.048 120.400 0.174 0.000 3.533 12 K HA -0.182 4.138 4.320 0.000 0.000 0.289 12 K C -0.156 176.572 176.600 0.213 0.000 1.317 12 K CA 1.031 57.426 56.287 0.180 0.000 0.967 12 K CB -0.930 31.672 32.500 0.171 0.000 1.323 12 K HN 0.586 nan 8.250 nan 0.000 0.477 13 D N 0.076 120.629 120.400 0.254 0.000 2.411 13 D HA 0.217 4.857 4.640 0.000 0.000 0.251 13 D C 0.844 177.273 176.300 0.214 0.000 1.201 13 D CA -0.375 53.770 54.000 0.242 0.000 0.996 13 D CB 0.468 41.398 40.800 0.217 0.000 1.101 13 D HN 0.078 nan 8.370 nan 0.000 0.504 14 F N 0.098 120.098 119.950 0.083 0.000 2.721 14 F HA 0.312 4.839 4.527 -0.000 0.000 0.301 14 F C -0.063 175.770 175.800 0.055 0.000 1.096 14 F CA -0.423 57.613 58.000 0.061 0.000 1.308 14 F CB -0.038 38.988 39.000 0.044 0.000 1.086 14 F HN 0.209 nan 8.300 nan 0.000 0.587 15 L N -1.040 119.789 121.223 -0.657 0.000 2.502 15 L HA 0.852 5.192 4.340 0.000 0.000 0.253 15 L C -1.656 175.044 176.870 -0.282 0.000 1.070 15 L CA -1.294 53.187 54.840 -0.600 0.000 0.871 15 L CB 2.081 43.499 42.059 -1.068 0.000 1.487 15 L HN -0.299 nan 8.230 nan 0.000 0.408 16 V N 1.173 120.960 119.914 -0.211 0.000 2.483 16 V HA 0.546 4.666 4.120 0.000 0.000 0.295 16 V C -0.419 175.623 176.094 -0.087 0.000 1.035 16 V CA -0.275 61.956 62.300 -0.115 0.000 0.896 16 V CB 1.401 33.148 31.823 -0.127 0.000 0.986 16 V HN 0.803 nan 8.190 nan 0.000 0.447 17 Q N 2.228 122.015 119.800 -0.022 0.000 2.413 17 Q HA 0.570 4.910 4.340 0.000 0.000 0.276 17 Q C -1.108 174.915 176.000 0.039 0.000 1.099 17 Q CA -1.110 54.684 55.803 -0.015 0.000 0.814 17 Q CB 2.922 31.621 28.738 -0.066 0.000 1.379 17 Q HN 0.638 nan 8.270 nan 0.000 0.436 18 L N 2.030 123.267 121.223 0.023 0.000 2.418 18 L HA 0.267 4.607 4.340 0.000 0.000 0.274 18 L C -1.343 175.450 176.870 -0.127 0.000 1.135 18 L CA 0.293 55.090 54.840 -0.072 0.000 0.870 18 L CB 0.594 42.617 42.059 -0.061 0.000 1.154 18 L HN 0.369 nan 8.230 nan 0.000 0.462 19 V N 6.108 125.958 119.914 -0.107 0.000 2.525 19 V HA 0.347 4.467 4.120 0.000 0.000 0.299 19 V C -0.398 175.682 176.094 -0.023 0.000 1.034 19 V CA -0.757 61.517 62.300 -0.043 0.000 0.863 19 V CB 1.840 33.693 31.823 0.050 0.000 0.999 19 V HN 0.480 nan 8.190 nan 0.000 0.423 20 V N 6.443 126.353 119.914 -0.007 0.000 2.368 20 V HA 0.409 4.529 4.120 0.000 0.000 0.266 20 V C 0.392 176.514 176.094 0.046 0.000 1.045 20 V CA -0.109 62.195 62.300 0.007 0.000 0.899 20 V CB 1.325 33.141 31.823 -0.012 0.000 1.006 20 V HN 0.762 nan 8.190 nan 0.000 0.470 21 V N 1.812 121.776 119.914 0.084 0.000 3.420 21 V HA 0.672 4.792 4.120 0.000 0.000 0.295 21 V C -0.231 175.907 176.094 0.073 0.000 1.201 21 V CA -0.754 61.585 62.300 0.065 0.000 0.995 21 V CB 1.875 33.724 31.823 0.043 0.000 1.244 21 V HN 0.710 nan 8.190 nan 0.000 0.466 22 D N -0.884 119.527 120.400 0.018 0.000 2.350 22 D HA 0.274 4.914 4.640 0.000 0.000 0.245 22 D C 0.647 176.907 176.300 -0.066 0.000 1.036 22 D CA -0.606 53.400 54.000 0.009 0.000 0.848 22 D CB 2.361 43.154 40.800 -0.012 0.000 1.307 22 D HN 0.568 nan 8.370 nan 0.000 0.469 23 L N 4.254 125.455 121.223 -0.036 0.000 2.089 23 L HA -0.177 4.163 4.340 0.000 0.000 0.213 23 L C 1.298 178.068 176.870 -0.168 0.000 1.079 23 L CA 1.797 56.554 54.840 -0.138 0.000 0.758 23 L CB -0.455 41.598 42.059 -0.009 0.000 0.891 23 L HN 0.447 nan 8.230 nan 0.000 0.433 24 N N -0.662 117.976 118.700 -0.102 0.000 2.270 24 N HA 0.018 4.758 4.740 0.000 0.000 0.198 24 N C -0.248 175.204 175.510 -0.097 0.000 1.117 24 N CA -0.006 52.987 53.050 -0.094 0.000 0.845 24 N CB -0.147 38.306 38.487 -0.058 0.000 0.980 24 N HN 0.349 nan 8.380 nan 0.000 0.486 25 D N 1.257 121.590 120.400 -0.112 0.000 2.455 25 D HA -0.007 4.633 4.640 0.000 0.000 0.241 25 D C 0.694 176.924 176.300 -0.116 0.000 1.138 25 D CA 0.310 54.250 54.000 -0.099 0.000 0.877 25 D CB 0.929 41.672 40.800 -0.095 0.000 1.187 25 D HN 0.177 nan 8.370 nan 0.000 0.451 26 S N 2.312 117.961 115.700 -0.084 0.000 2.600 26 S HA 0.086 4.556 4.470 0.000 0.000 0.265 26 S C 1.561 176.112 174.600 -0.081 0.000 1.325 26 S CA -0.724 57.427 58.200 -0.081 0.000 1.002 26 S CB 0.932 64.102 63.200 -0.050 0.000 0.921 26 S HN 0.308 nan 8.310 nan 0.000 0.554 27 M N 0.948 120.503 119.600 -0.075 0.000 2.159 27 M HA -0.091 4.389 4.480 0.000 0.000 0.263 27 M C 1.356 177.644 176.300 -0.020 0.000 1.063 27 M CA 1.331 56.602 55.300 -0.048 0.000 1.110 27 M CB -1.716 30.880 32.600 -0.007 0.000 1.374 27 M HN 0.690 nan 8.290 nan 0.000 0.411 28 D N 0.435 120.825 120.400 -0.017 0.000 2.123 28 D HA -0.174 4.466 4.640 0.000 0.000 0.196 28 D C 2.131 178.428 176.300 -0.005 0.000 0.992 28 D CA 1.265 55.260 54.000 -0.009 0.000 0.833 28 D CB -0.202 40.594 40.800 -0.006 0.000 0.954 28 D HN 0.490 nan 8.370 nan 0.000 0.455 29 Q N -0.082 119.708 119.800 -0.016 0.000 2.123 29 Q HA -0.057 4.283 4.340 0.000 0.000 0.199 29 Q C 2.402 178.399 176.000 -0.005 0.000 0.966 29 Q CA 0.523 56.318 55.803 -0.014 0.000 0.845 29 Q CB 0.161 28.882 28.738 -0.029 0.000 0.907 29 Q HN 0.110 nan 8.270 nan 0.000 0.439 30 V N 1.020 120.925 119.914 -0.015 0.000 2.255 30 V HA -0.327 3.793 4.120 0.000 0.000 0.247 30 V C 2.286 178.408 176.094 0.047 0.000 1.051 30 V CA 1.976 64.278 62.300 0.004 0.000 1.018 30 V CB -1.035 30.771 31.823 -0.027 0.000 0.641 30 V HN 0.434 nan 8.190 nan 0.000 0.445 31 A N -0.476 122.370 122.820 0.043 0.000 1.917 31 A HA -0.300 4.020 4.320 0.000 0.000 0.219 31 A C 2.167 179.823 177.584 0.120 0.000 1.182 31 A CA 2.300 54.383 52.037 0.077 0.000 0.633 31 A CB -0.546 18.463 19.000 0.015 0.000 0.819 31 A HN 0.560 nan 8.150 nan 0.000 0.448 32 E N -0.026 120.218 120.200 0.074 0.000 2.072 32 E HA -0.103 4.247 4.350 0.000 0.000 0.191 32 E C 1.996 178.643 176.600 0.080 0.000 0.985 32 E CA 1.491 57.935 56.400 0.073 0.000 0.801 32 E CB -0.156 29.569 29.700 0.041 0.000 0.750 32 E HN 0.631 nan 8.360 nan 0.000 0.452 33 K N -0.491 119.948 120.400 0.066 0.000 2.097 33 K HA -0.092 4.228 4.320 0.000 0.000 0.206 33 K C 2.039 178.742 176.600 0.172 0.000 1.049 33 K CA 1.328 57.658 56.287 0.073 0.000 0.933 33 K CB -0.042 32.490 32.500 0.054 0.000 0.717 33 K HN 0.032 nan 8.250 nan 0.000 0.442 34 V N 1.287 121.313 119.914 0.187 0.000 2.307 34 V HA -0.219 3.901 4.120 0.000 0.000 0.245 34 V C 2.348 178.532 176.094 0.149 0.000 1.045 34 V CA 1.949 64.394 62.300 0.243 0.000 1.024 34 V CB -0.756 31.232 31.823 0.275 0.000 0.651 34 V HN 0.331 nan 8.190 nan 0.000 0.449 35 A N -0.692 122.185 122.820 0.094 0.000 1.986 35 A HA -0.325 3.995 4.320 0.000 0.000 0.220 35 A C 2.146 179.618 177.584 -0.186 0.000 1.171 35 A CA 2.292 54.204 52.037 -0.208 0.000 0.640 35 A CB -0.919 18.081 19.000 -0.001 0.000 0.811 35 A HN 0.688 nan 8.150 nan 0.000 0.451 36 Y N 0.234 120.424 120.300 -0.184 0.000 2.193 36 Y HA -0.262 4.288 4.550 -0.000 0.000 0.285 36 Y C 2.130 177.839 175.900 -0.319 0.000 1.166 36 Y CA 2.332 60.268 58.100 -0.273 0.000 1.181 36 Y CB -0.209 38.026 38.460 -0.375 0.000 0.976 36 Y HN 0.530 nan 8.280 nan 0.000 0.520 37 H N -1.890 117.148 119.070 -0.054 0.000 2.526 37 H HA 0.162 4.718 4.556 -0.000 0.000 0.274 37 H C 0.998 176.230 175.328 -0.160 0.000 0.999 37 H CA 0.790 56.779 56.048 -0.098 0.000 1.157 37 H CB -0.021 29.763 29.762 0.037 0.000 1.407 37 H HN 0.448 nan 8.280 nan 0.000 0.568 38 C N -1.200 117.982 119.300 -0.196 0.000 2.947 38 C HA 0.153 4.613 4.460 0.000 0.000 0.453 38 C C 1.020 175.840 174.990 -0.285 0.000 1.467 38 C CA -0.312 58.555 59.018 -0.252 0.000 2.442 38 C CB 0.288 27.750 27.740 -0.463 0.000 2.794 38 C HN 0.004 nan 8.230 nan 0.000 0.543 39 V N 4.195 123.859 119.914 -0.416 0.000 2.599 39 V HA 0.158 4.278 4.120 0.000 0.000 0.300 39 V C 0.491 176.489 176.094 -0.160 0.000 1.034 39 V CA 1.097 63.251 62.300 -0.244 0.000 1.115 39 V CB 0.033 31.741 31.823 -0.192 0.000 0.934 39 V HN 0.679 nan 8.190 nan 0.000 0.485 40 N N 3.001 121.647 118.700 -0.090 0.000 2.778 40 N HA -0.206 4.534 4.740 0.000 0.000 0.249 40 N C 1.120 176.581 175.510 -0.082 0.000 1.069 40 N CA 1.715 54.721 53.050 -0.074 0.000 0.831 40 N CB -0.537 37.904 38.487 -0.078 0.000 1.142 40 N HN 0.769 nan 8.380 nan 0.000 0.573 41 R N -0.032 120.418 120.500 -0.084 0.000 2.144 41 R HA 0.280 4.620 4.340 0.000 0.000 0.195 41 R C 1.464 177.761 176.300 -0.005 0.000 1.077 41 R CA 0.489 56.556 56.100 -0.055 0.000 1.120 41 R CB 0.342 30.601 30.300 -0.068 0.000 1.060 41 R HN 0.050 nan 8.270 nan 0.000 0.520 42 R N -0.314 120.196 120.500 0.017 0.000 2.544 42 R HA 0.291 4.631 4.340 0.000 0.000 0.303 42 R C -0.815 175.529 176.300 0.074 0.000 0.939 42 R CA -0.007 56.133 56.100 0.067 0.000 1.102 42 R CB 2.025 32.422 30.300 0.161 0.000 1.440 42 R HN -0.096 nan 8.270 nan 0.000 0.532 43 V N 1.352 121.292 119.914 0.043 0.000 2.531 43 V HA 0.536 4.656 4.120 0.000 0.000 0.301 43 V C -0.056 176.067 176.094 0.047 0.000 1.034 43 V CA -1.294 61.054 62.300 0.080 0.000 0.865 43 V CB 1.639 33.538 31.823 0.127 0.000 0.995 43 V HN 0.208 nan 8.190 nan 0.000 0.424 44 A N 7.418 130.271 122.820 0.054 0.000 2.477 44 A HA 0.605 4.925 4.320 0.000 0.000 0.246 44 A C -1.888 175.719 177.584 0.039 0.000 1.078 44 A CA -0.818 51.237 52.037 0.029 0.000 0.770 44 A CB -0.232 18.777 19.000 0.015 0.000 1.011 44 A HN 0.663 nan 8.150 nan 0.000 0.494 45 P HA 0.412 nan 4.420 nan 0.000 0.272 45 P C -0.677 176.625 177.300 0.004 0.000 1.223 45 P CA -0.063 63.065 63.100 0.046 0.000 0.784 45 P CB 0.663 32.383 31.700 0.033 0.000 0.923 46 R N -0.831 119.662 120.500 -0.012 0.000 2.716 46 R HA 0.470 4.810 4.340 0.000 0.000 0.271 46 R C -0.796 175.461 176.300 -0.072 0.000 1.028 46 R CA -1.034 54.998 56.100 -0.114 0.000 0.883 46 R CB 0.898 31.020 30.300 -0.297 0.000 1.250 46 R HN 0.186 nan 8.270 nan 0.000 0.465 47 E N 0.425 120.584 120.200 -0.068 0.000 2.366 47 E HA 0.480 4.830 4.350 0.000 0.000 0.266 47 E C 0.316 176.932 176.600 0.027 0.000 1.051 47 E CA 0.820 57.224 56.400 0.007 0.000 0.884 47 E CB 1.466 31.167 29.700 0.003 0.000 1.006 47 E HN 0.862 nan 8.360 nan 0.000 0.417 48 G N -0.050 108.848 108.800 0.164 0.000 2.353 48 G HA2 -0.046 3.914 3.960 0.000 0.000 0.424 48 G HA3 -0.046 3.914 3.960 0.000 0.000 0.424 48 G C -1.349 173.758 174.900 0.344 0.000 1.320 48 G CA -0.827 44.433 45.100 0.267 0.000 0.995 48 G HN 0.330 nan 8.290 nan 0.000 0.580 49 V N 1.452 121.518 119.914 0.253 0.000 2.370 49 V HA 0.534 4.654 4.120 0.000 0.000 0.279 49 V C 0.917 176.969 176.094 -0.071 0.000 1.029 49 V CA -0.362 61.994 62.300 0.094 0.000 0.870 49 V CB 1.299 33.155 31.823 0.055 0.000 0.984 49 V HN 0.680 nan 8.190 nan 0.000 0.451 50 M N 6.161 125.618 119.600 -0.238 0.000 2.200 50 M HA 0.425 4.905 4.480 0.000 0.000 0.355 50 M C -0.023 176.144 176.300 -0.221 0.000 1.283 50 M CA 0.148 55.167 55.300 -0.468 0.000 1.124 50 M CB 0.493 32.853 32.600 -0.400 0.000 1.625 50 M HN 0.504 nan 8.290 nan 0.000 0.463 51 R N 1.945 122.313 120.500 -0.220 0.000 2.854 51 R HA 0.771 5.111 4.340 0.000 0.000 0.271 51 R C -1.266 174.993 176.300 -0.069 0.000 0.996 51 R CA -0.895 55.148 56.100 -0.095 0.000 0.961 51 R CB 1.805 32.066 30.300 -0.066 0.000 1.182 51 R HN 0.471 nan 8.270 nan 0.000 0.479 52 V N 2.399 122.332 119.914 0.031 0.000 2.555 52 V HA 0.633 4.753 4.120 0.000 0.000 0.302 52 V C -0.006 176.190 176.094 0.171 0.000 1.038 52 V CA -0.874 61.498 62.300 0.119 0.000 0.887 52 V CB 1.987 33.920 31.823 0.183 0.000 0.991 52 V HN 0.762 nan 8.190 nan 0.000 0.434 53 R N 2.306 122.870 120.500 0.107 0.000 2.740 53 R HA 0.622 4.962 4.340 0.000 0.000 0.273 53 R C -1.027 175.306 176.300 0.055 0.000 0.998 53 R CA -1.097 54.949 56.100 -0.090 0.000 0.900 53 R CB 1.885 32.099 30.300 -0.143 0.000 1.223 53 R HN 0.449 nan 8.270 nan 0.000 0.466 54 K N 1.780 122.150 120.400 -0.050 0.000 2.485 54 K HA -0.050 4.270 4.320 0.000 0.000 0.277 54 K C -0.006 176.650 176.600 0.092 0.000 0.990 54 K CA 0.068 56.422 56.287 0.112 0.000 0.994 54 K CB 0.275 32.814 32.500 0.064 0.000 0.906 54 K HN 0.520 nan 8.250 nan 0.000 0.488 55 H N 3.833 122.931 119.070 0.046 0.000 3.140 55 H HA -0.117 4.439 4.556 0.000 0.000 0.316 55 H C 0.233 175.561 175.328 0.000 0.000 0.986 55 H CA 0.759 56.822 56.048 0.025 0.000 1.397 55 H CB 0.343 30.127 29.762 0.038 0.000 1.377 55 H HN 0.596 nan 8.280 nan 0.000 0.585 56 R N 1.429 121.688 120.500 -0.401 0.000 3.977 56 R HA -0.184 4.156 4.340 0.000 0.000 0.428 56 R C 0.164 176.358 176.300 -0.176 0.000 1.079 56 R CA 0.855 56.741 56.100 -0.357 0.000 1.269 56 R CB -2.219 27.807 30.300 -0.458 0.000 1.856 56 R HN 0.456 nan 8.270 nan 0.000 0.551 57 S N 0.116 115.738 115.700 -0.130 0.000 2.589 57 S HA 0.209 4.679 4.470 0.000 0.000 0.265 57 S C 1.748 176.281 174.600 -0.112 0.000 1.342 57 S CA 0.462 58.591 58.200 -0.117 0.000 1.005 57 S CB 1.305 64.418 63.200 -0.145 0.000 0.909 57 S HN 0.451 nan 8.310 nan 0.000 0.555 58 T N -0.754 113.737 114.554 -0.105 0.000 3.021 58 T HA 0.158 4.508 4.350 0.000 0.000 0.245 58 T C 0.256 174.890 174.700 -0.110 0.000 1.028 58 T CA 0.031 62.077 62.100 -0.091 0.000 1.139 58 T CB -0.155 68.670 68.868 -0.070 0.000 0.884 58 T HN 0.402 nan 8.240 nan 0.000 0.457 59 E N 1.899 122.016 120.200 -0.138 0.000 2.344 59 E HA 0.342 4.692 4.350 0.000 0.000 0.270 59 E C -0.384 176.065 176.600 -0.252 0.000 1.021 59 E CA -0.069 56.231 56.400 -0.166 0.000 0.887 59 E CB 1.025 30.626 29.700 -0.165 0.000 0.997 59 E HN 0.504 nan 8.360 nan 0.000 0.429 60 L N 2.997 124.104 121.223 -0.195 0.000 2.357 60 L HA 0.372 4.712 4.340 0.000 0.000 0.273 60 L C 0.421 177.175 176.870 -0.193 0.000 1.080 60 L CA -0.699 54.025 54.840 -0.194 0.000 0.803 60 L CB 0.452 42.463 42.059 -0.080 0.000 1.174 60 L HN 0.383 nan 8.230 nan 0.000 0.443 61 F N 1.570 121.506 119.950 -0.025 0.000 2.429 61 F HA 0.246 4.774 4.527 0.000 0.000 0.348 61 F C -1.612 174.171 175.800 -0.028 0.000 1.109 61 F CA -1.749 56.236 58.000 -0.026 0.000 1.232 61 F CB 0.293 39.274 39.000 -0.031 0.000 1.157 61 F HN 0.235 nan 8.300 nan 0.000 0.564 62 P HA 0.078 nan 4.420 nan 0.000 0.267 62 P C 0.182 177.522 177.300 0.068 0.000 1.200 62 P CA 0.022 63.174 63.100 0.087 0.000 0.772 62 P CB 0.603 32.341 31.700 0.062 0.000 0.855 63 R N 1.867 122.389 120.500 0.037 0.000 2.105 63 R HA -0.135 4.205 4.340 0.000 0.000 0.239 63 R C 1.371 177.672 176.300 0.001 0.000 1.135 63 R CA 1.808 57.919 56.100 0.018 0.000 0.967 63 R CB -0.446 29.860 30.300 0.010 0.000 0.861 63 R HN 0.654 nan 8.270 nan 0.000 0.442 64 D N 0.079 120.479 120.400 -0.000 0.000 2.323 64 D HA -0.104 4.536 4.640 0.000 0.000 0.209 64 D C 1.010 177.293 176.300 -0.029 0.000 0.973 64 D CA 0.072 54.064 54.000 -0.013 0.000 0.874 64 D CB -0.087 40.708 40.800 -0.007 0.000 0.930 64 D HN 0.167 nan 8.370 nan 0.000 0.521 65 M N 2.781 122.365 119.600 -0.027 0.000 2.248 65 M HA 0.044 4.524 4.480 0.000 0.000 0.345 65 M C 0.124 176.354 176.300 -0.116 0.000 1.243 65 M CA 0.172 55.437 55.300 -0.059 0.000 1.090 65 M CB 0.846 33.423 32.600 -0.038 0.000 1.683 65 M HN -0.041 nan 8.290 nan 0.000 0.450 66 T N 2.000 116.473 114.554 -0.136 0.000 2.874 66 T HA 0.287 4.637 4.350 0.000 0.000 0.281 66 T C 1.430 175.964 174.700 -0.277 0.000 0.994 66 T CA -1.110 60.884 62.100 -0.177 0.000 1.015 66 T CB 0.875 69.658 68.868 -0.141 0.000 1.028 66 T HN 0.633 nan 8.240 nan 0.000 0.523 67 I N 1.267 121.630 120.570 -0.345 0.000 2.151 67 I HA -0.218 3.952 4.170 0.000 0.000 0.243 67 I C 2.999 178.842 176.117 -0.456 0.000 1.080 67 I CA 2.080 63.067 61.300 -0.521 0.000 1.339 67 I CB -1.962 35.598 38.000 -0.733 0.000 1.039 67 I HN 0.923 nan 8.210 nan 0.000 0.409 68 A N 0.397 123.021 122.820 -0.326 0.000 1.917 68 A HA -0.243 4.077 4.320 0.000 0.000 0.219 68 A C 2.219 179.714 177.584 -0.149 0.000 1.182 68 A CA 1.953 53.871 52.037 -0.198 0.000 0.633 68 A CB -0.695 18.229 19.000 -0.125 0.000 0.819 68 A HN 0.532 nan 8.150 nan 0.000 0.448 69 E N -0.011 120.098 120.200 -0.153 0.000 2.274 69 E HA -0.100 4.250 4.350 0.000 0.000 0.194 69 E C 2.239 178.771 176.600 -0.113 0.000 0.996 69 E CA 1.004 57.339 56.400 -0.107 0.000 0.840 69 E CB -0.109 29.538 29.700 -0.089 0.000 0.772 69 E HN 0.823 nan 8.360 nan 0.000 0.491 70 S N -0.554 115.014 115.700 -0.219 0.000 2.428 70 S HA -0.010 4.460 4.470 0.000 0.000 0.230 70 S C 1.861 176.413 174.600 -0.080 0.000 1.014 70 S CA 0.727 58.761 58.200 -0.275 0.000 0.957 70 S CB -0.035 62.707 63.200 -0.764 0.000 0.784 70 S HN 0.376 nan 8.310 nan 0.000 0.499 71 G N 0.736 109.495 108.800 -0.068 0.000 2.176 71 G HA2 -0.234 3.726 3.960 0.000 0.000 0.253 71 G HA3 -0.234 3.726 3.960 0.000 0.000 0.253 71 G C 0.000 174.933 174.900 0.055 0.000 0.979 71 G CA 0.220 45.330 45.100 0.017 0.000 0.641 71 G HN 0.560 nan 8.290 nan 0.000 0.530 72 L N 1.096 122.327 121.223 0.013 0.000 2.485 72 L HA 0.236 4.576 4.340 0.000 0.000 0.275 72 L C 0.572 177.606 176.870 0.273 0.000 1.207 72 L CA -0.289 54.623 54.840 0.120 0.000 0.855 72 L CB 0.282 42.370 42.059 0.048 0.000 1.114 72 L HN 0.165 nan 8.230 nan 0.000 0.485 73 N N 2.956 121.811 118.700 0.258 0.000 2.492 73 N HA 0.380 5.120 4.740 0.000 0.000 0.289 73 N C -2.455 173.108 175.510 0.089 0.000 1.133 73 N CA -1.547 51.626 53.050 0.204 0.000 0.961 73 N CB 1.176 39.716 38.487 0.088 0.000 1.186 73 N HN 0.237 nan 8.380 nan 0.000 0.493 74 P HA -0.026 nan 4.420 nan 0.000 0.265 74 P C 0.518 177.648 177.300 -0.283 0.000 1.187 74 P CA 0.880 63.539 63.100 -0.735 0.000 0.766 74 P CB 0.250 31.542 31.700 -0.680 0.000 0.820 75 T N -1.654 112.750 114.554 -0.249 0.000 6.386 75 T HA -0.237 4.113 4.350 0.000 0.000 0.278 75 T C 0.166 174.931 174.700 0.109 0.000 2.163 75 T CA 0.880 62.936 62.100 -0.073 0.000 3.541 75 T CB -2.485 66.383 68.868 -0.000 0.000 1.383 75 T HN 0.518 nan 8.240 nan 0.000 1.186 76 E N 0.388 120.640 120.200 0.086 0.000 2.392 76 E HA 0.469 4.819 4.350 0.000 0.000 0.259 76 E C 0.316 177.013 176.600 0.161 0.000 1.108 76 E CA -0.323 56.158 56.400 0.136 0.000 0.916 76 E CB 1.082 30.871 29.700 0.149 0.000 0.989 76 E HN 0.380 nan 8.360 nan 0.000 0.432 77 V N 3.543 123.543 119.914 0.143 0.000 2.439 77 V HA 0.326 4.446 4.120 0.000 0.000 0.282 77 V C 0.281 176.468 176.094 0.155 0.000 1.039 77 V CA -0.384 61.979 62.300 0.104 0.000 0.913 77 V CB 0.382 32.172 31.823 -0.055 0.000 0.983 77 V HN 0.461 nan 8.190 nan 0.000 0.460 78 I N 0.405 121.060 120.570 0.142 0.000 2.740 78 I HA 0.773 4.943 4.170 0.000 0.000 0.303 78 I C -1.006 175.198 176.117 0.146 0.000 1.044 78 I CA -0.759 60.647 61.300 0.177 0.000 1.064 78 I CB 2.398 40.506 38.000 0.181 0.000 1.249 78 I HN 0.335 nan 8.210 nan 0.000 0.433 79 D N 3.745 124.232 120.400 0.145 0.000 2.198 79 D HA 0.534 5.174 4.640 0.000 0.000 0.247 79 D C -0.705 175.603 176.300 0.013 0.000 1.010 79 D CA -0.293 53.759 54.000 0.087 0.000 0.880 79 D CB 2.798 43.643 40.800 0.075 0.000 1.209 79 D HN 0.325 nan 8.370 nan 0.000 0.451 80 V N 1.849 121.714 119.914 -0.082 0.000 2.378 80 V HA 0.441 4.561 4.120 0.000 0.000 0.288 80 V C 0.244 176.059 176.094 -0.465 0.000 1.016 80 V CA -0.654 61.510 62.300 -0.226 0.000 0.840 80 V CB 1.381 33.099 31.823 -0.175 0.000 0.994 80 V HN 0.456 nan 8.190 nan 0.000 0.431 81 V N 1.566 121.264 119.914 -0.361 0.000 3.141 81 V HA 0.721 4.841 4.120 0.000 0.000 0.312 81 V C -0.959 174.925 176.094 -0.349 0.000 1.157 81 V CA -1.103 61.015 62.300 -0.303 0.000 1.041 81 V CB 2.272 34.025 31.823 -0.117 0.000 1.071 81 V HN 0.460 nan 8.190 nan 0.000 0.441 82 F N 1.547 121.420 119.950 -0.130 0.000 2.404 82 F HA 0.577 5.104 4.527 0.000 0.000 0.339 82 F C 0.893 176.669 175.800 -0.040 0.000 1.105 82 F CA -0.240 57.723 58.000 -0.062 0.000 1.087 82 F CB 1.387 40.365 39.000 -0.036 0.000 1.143 82 F HN 0.836 nan 8.300 nan 0.000 0.491 83 E N 0.000 120.278 120.200 0.129 0.000 2.725 83 E HA 0.000 4.350 4.350 0.000 0.000 0.291 83 E CA 0.000 56.443 56.400 0.072 0.000 0.976 83 E CB 0.000 29.720 29.700 0.033 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440