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 2pp6_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXADLFDG XKRRXDALIA ERFGXKVNIN GTDCIVVESD FLAXXXXXXX DATA SEQUENCE XGKNVVVFSG NVIPRRGDRV VLRGSEFTVT RIRRFNGKPQ LTLEEN 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 0.000 174.543 174.600 -0.095 0.000 1.055 -2 S CA 0.000 58.155 58.200 -0.076 0.000 1.107 -2 S CB 0.000 63.169 63.200 -0.051 0.000 0.593 -1 N N 1.959 120.616 118.700 -0.071 0.000 2.091 -1 N HA 0.048 4.788 4.740 -0.000 0.000 0.193 -1 N C 1.012 176.471 175.510 -0.085 0.000 1.021 -1 N CA 1.454 54.462 53.050 -0.069 0.000 0.862 -1 N CB -1.179 37.282 38.487 -0.044 0.000 1.018 -1 N HN 0.724 nan 8.380 nan 0.000 0.429 3 D N 0.543 120.905 120.400 -0.063 0.000 2.178 3 D HA -0.080 4.560 4.640 -0.000 0.000 0.202 3 D C 1.867 178.189 176.300 0.037 0.000 0.974 3 D CA 1.185 55.181 54.000 -0.006 0.000 0.841 3 D CB 0.069 40.861 40.800 -0.013 0.000 0.953 3 D HN 0.450 nan 8.370 nan 0.000 0.478 4 L N 0.048 121.292 121.223 0.036 0.000 2.005 4 L HA -0.169 4.171 4.340 -0.000 0.000 0.207 4 L C 2.246 179.274 176.870 0.265 0.000 1.072 4 L CA 1.146 56.061 54.840 0.124 0.000 0.744 4 L CB -0.290 41.846 42.059 0.128 0.000 0.895 4 L HN -0.097 nan 8.230 nan 0.000 0.433 5 F N 0.942 120.893 119.950 0.001 0.000 2.154 5 F HA -0.278 4.249 4.527 -0.001 0.000 0.301 5 F C 2.390 178.190 175.800 0.001 0.000 1.087 5 F CA 1.656 59.657 58.000 0.001 0.000 1.274 5 F CB -1.109 37.889 39.000 -0.002 0.000 1.009 5 F HN 0.305 nan 8.300 nan 0.000 0.485 6 D N -0.502 120.018 120.400 0.200 0.000 2.097 6 D HA -0.022 4.618 4.640 -0.000 0.000 0.195 6 D C 1.718 178.064 176.300 0.077 0.000 0.989 6 D CA 1.145 55.209 54.000 0.106 0.000 0.827 6 D CB -0.437 40.404 40.800 0.069 0.000 0.966 6 D HN 0.175 nan 8.370 nan 0.000 0.456 10 R N 2.051 122.575 120.500 0.039 0.000 2.083 10 R HA 0.029 4.369 4.340 -0.000 0.000 0.237 10 R C 0.842 177.172 176.300 0.049 0.000 1.137 10 R CA 1.346 57.472 56.100 0.043 0.000 0.951 10 R CB 0.076 30.398 30.300 0.036 0.000 0.851 10 R HN 0.103 nan 8.270 nan 0.000 0.434 14 A N 0.979 123.879 122.820 0.133 0.000 2.015 14 A HA -0.043 4.277 4.320 -0.000 0.000 0.219 14 A C 2.069 179.640 177.584 -0.023 0.000 1.163 14 A CA 1.165 53.242 52.037 0.066 0.000 0.646 14 A CB -0.242 18.782 19.000 0.040 0.000 0.806 14 A HN 0.197 nan 8.150 nan 0.000 0.448 15 L N -0.253 120.953 121.223 -0.028 0.000 2.095 15 L HA 0.057 4.397 4.340 -0.000 0.000 0.204 15 L C 2.133 178.878 176.870 -0.208 0.000 1.080 15 L CA 1.415 56.193 54.840 -0.104 0.000 0.759 15 L CB -0.394 41.625 42.059 -0.066 0.000 0.914 15 L HN 0.402 nan 8.230 nan 0.000 0.439 16 I N -0.309 120.184 120.570 -0.128 0.000 2.226 16 I HA -0.283 3.886 4.170 -0.000 0.000 0.245 16 I C 2.531 178.386 176.117 -0.436 0.000 1.100 16 I CA 1.160 62.344 61.300 -0.193 0.000 1.374 16 I CB -0.601 37.451 38.000 0.087 0.000 1.057 16 I HN 0.351 nan 8.210 nan 0.000 0.413 17 A N 0.362 122.896 122.820 -0.476 0.000 1.933 17 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 17 A C 2.195 179.549 177.584 -0.383 0.000 1.175 17 A CA 1.919 53.602 52.037 -0.589 0.000 0.628 17 A CB -0.482 18.276 19.000 -0.404 0.000 0.814 17 A HN 0.390 nan 8.150 nan 0.000 0.444 18 E N -0.065 119.952 120.200 -0.306 0.000 2.106 18 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 18 E C 2.222 178.605 176.600 -0.362 0.000 0.984 18 E CA 1.261 57.503 56.400 -0.264 0.000 0.806 18 E CB -0.159 29.422 29.700 -0.198 0.000 0.750 18 E HN 0.489 nan 8.360 nan 0.000 0.458 19 R N -1.227 118.926 120.500 -0.577 0.000 2.100 19 R HA 0.003 4.342 4.340 -0.000 0.000 0.220 19 R C 1.148 176.919 176.300 -0.881 0.000 1.091 19 R CA 1.180 56.779 56.100 -0.835 0.000 0.986 19 R CB 0.023 29.529 30.300 -1.324 0.000 0.888 19 R HN 0.283 nan 8.270 nan 0.000 0.444 20 F N -1.006 118.700 119.950 -0.407 0.000 2.728 20 F HA 0.324 4.851 4.527 0.001 0.000 0.314 20 F C 1.412 176.919 175.800 -0.487 0.000 1.094 20 F CA -0.603 57.030 58.000 -0.613 0.000 1.217 20 F CB -0.628 37.811 39.000 -0.934 0.000 1.056 20 F HN -0.099 nan 8.300 nan 0.000 0.577 24 V N 3.609 123.530 119.914 0.012 0.000 3.049 24 V HA 0.581 4.701 4.120 -0.000 0.000 0.309 24 V C -1.361 174.749 176.094 0.027 0.000 1.148 24 V CA -0.927 61.386 62.300 0.021 0.000 0.990 24 V CB 2.386 34.216 31.823 0.012 0.000 1.039 24 V HN 0.854 nan 8.190 nan 0.000 0.430 25 N N 4.039 122.760 118.700 0.037 0.000 2.424 25 N HA 0.513 5.253 4.740 -0.000 0.000 0.271 25 N C -1.360 174.175 175.510 0.041 0.000 0.985 25 N CA -0.252 52.819 53.050 0.036 0.000 0.921 25 N CB 1.275 39.784 38.487 0.037 0.000 1.149 25 N HN 0.593 nan 8.380 nan 0.000 0.492 26 I N 3.028 123.618 120.570 0.034 0.000 2.382 26 I HA 0.116 4.286 4.170 -0.000 0.000 0.286 26 I C 0.439 176.575 176.117 0.031 0.000 1.002 26 I CA -0.712 60.609 61.300 0.035 0.000 1.135 26 I CB 1.117 39.134 38.000 0.029 0.000 1.288 26 I HN 0.577 nan 8.210 nan 0.000 0.448 27 N N 5.133 123.853 118.700 0.033 0.000 2.707 27 N HA -0.229 4.511 4.740 -0.000 0.000 0.253 27 N C 0.827 176.351 175.510 0.024 0.000 0.998 27 N CA 1.365 54.432 53.050 0.028 0.000 0.751 27 N CB -0.595 37.907 38.487 0.024 0.000 0.920 27 N HN 1.110 nan 8.380 nan 0.000 0.539 28 G N -2.652 106.163 108.800 0.025 0.000 2.199 28 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.254 28 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.254 28 G C 0.166 175.077 174.900 0.020 0.000 0.982 28 G CA 0.552 45.664 45.100 0.021 0.000 0.632 28 G HN 0.721 nan 8.290 nan 0.000 0.529 29 T N 1.885 116.452 114.554 0.021 0.000 2.807 29 T HA 0.542 4.892 4.350 -0.000 0.000 0.279 29 T C -0.770 173.943 174.700 0.022 0.000 0.993 29 T CA -0.617 61.495 62.100 0.020 0.000 0.970 29 T CB 1.972 70.852 68.868 0.019 0.000 0.950 29 T HN 0.169 nan 8.240 nan 0.000 0.441 30 D N 2.134 122.546 120.400 0.019 0.000 2.345 30 D HA 0.488 5.128 4.640 -0.000 0.000 0.247 30 D C 0.288 176.601 176.300 0.021 0.000 1.108 30 D CA -0.110 53.901 54.000 0.019 0.000 0.894 30 D CB 0.952 41.761 40.800 0.015 0.000 1.203 30 D HN 0.800 nan 8.370 nan 0.000 0.430 31 C N -0.054 119.259 119.300 0.023 0.000 3.295 31 C HA 0.631 5.091 4.460 -0.000 0.000 0.341 31 C C -1.079 173.928 174.990 0.029 0.000 1.418 31 C CA -1.018 58.018 59.018 0.029 0.000 1.240 31 C CB 0.057 27.819 27.740 0.038 0.000 1.562 31 C HN 0.394 nan 8.230 nan 0.000 0.457 32 I N 1.460 122.055 120.570 0.042 0.000 2.392 32 I HA 0.744 4.914 4.170 -0.000 0.000 0.295 32 I C 0.191 176.350 176.117 0.071 0.000 0.985 32 I CA -0.270 61.047 61.300 0.028 0.000 1.221 32 I CB 1.505 39.504 38.000 -0.001 0.000 1.366 32 I HN 0.724 nan 8.210 nan 0.000 0.467 33 V N 6.610 126.540 119.914 0.026 0.000 3.040 33 V HA 0.644 4.764 4.120 -0.000 0.000 0.312 33 V C -1.054 175.034 176.094 -0.010 0.000 1.115 33 V CA -0.663 61.678 62.300 0.069 0.000 0.998 33 V CB 2.915 34.760 31.823 0.037 0.000 1.042 33 V HN 0.357 nan 8.190 nan 0.000 0.433 34 V N 3.414 123.350 119.914 0.037 0.000 2.531 34 V HA 0.434 4.554 4.120 -0.000 0.000 0.301 34 V C -0.125 176.008 176.094 0.065 0.000 1.034 34 V CA -0.839 61.445 62.300 -0.026 0.000 0.865 34 V CB 1.877 33.600 31.823 -0.166 0.000 0.995 34 V HN 0.913 nan 8.190 nan 0.000 0.424 35 E N 2.132 122.411 120.200 0.133 0.000 2.452 35 E HA 0.048 4.398 4.350 -0.000 0.000 0.261 35 E C 0.666 177.318 176.600 0.087 0.000 0.987 35 E CA -0.040 56.436 56.400 0.125 0.000 0.926 35 E CB 0.800 30.618 29.700 0.197 0.000 0.934 35 E HN 0.666 nan 8.360 nan 0.000 0.452 36 S N 2.643 118.315 115.700 -0.046 0.000 2.469 36 S HA -0.132 4.338 4.470 -0.000 0.000 0.238 36 S C 0.910 175.432 174.600 -0.130 0.000 0.998 36 S CA 0.725 58.852 58.200 -0.121 0.000 0.957 36 S CB -0.054 63.060 63.200 -0.143 0.000 0.764 36 S HN 0.440 nan 8.310 nan 0.000 0.514 37 D N 1.524 121.816 120.400 -0.180 0.000 2.104 37 D HA -0.118 4.522 4.640 -0.000 0.000 0.194 37 D C 1.232 177.304 176.300 -0.381 0.000 0.994 37 D CA 1.133 54.934 54.000 -0.333 0.000 0.830 37 D CB -0.529 39.949 40.800 -0.536 0.000 0.959 37 D HN 0.463 nan 8.370 nan 0.000 0.452 38 F N -0.126 119.687 119.950 -0.229 0.000 2.641 38 F HA 0.079 4.606 4.527 0.001 0.000 0.298 38 F C 1.945 177.601 175.800 -0.240 0.000 1.146 38 F CA 0.514 58.301 58.000 -0.354 0.000 1.464 38 F CB -0.127 38.521 39.000 -0.587 0.000 1.101 38 F HN -0.044 nan 8.300 nan 0.000 0.585 39 L N -2.155 119.065 121.223 -0.006 0.000 2.730 39 L HA 0.429 4.769 4.340 -0.000 0.000 0.236 39 L C 1.522 178.433 176.870 0.068 0.000 1.061 39 L CA -0.027 54.836 54.840 0.039 0.000 0.898 39 L CB -0.865 41.156 42.059 -0.064 0.000 1.270 39 L HN -0.114 nan 8.230 nan 0.000 0.500 50 K N 1.083 121.498 120.400 0.024 0.000 2.469 50 K HA 0.217 4.537 4.320 -0.000 0.000 0.274 50 K C 0.002 176.540 176.600 -0.103 0.000 0.983 50 K CA 0.093 56.333 56.287 -0.078 0.000 0.974 50 K CB 0.385 32.747 32.500 -0.231 0.000 0.913 50 K HN 0.308 nan 8.250 nan 0.000 0.493 51 N N 2.178 120.817 118.700 -0.101 0.000 2.295 51 N HA 0.478 5.218 4.740 -0.000 0.000 0.293 51 N C -1.913 173.540 175.510 -0.096 0.000 1.040 51 N CA -0.482 52.515 53.050 -0.088 0.000 0.840 51 N CB 1.646 40.093 38.487 -0.067 0.000 1.468 51 N HN 0.378 nan 8.380 nan 0.000 0.478 52 V N 0.159 120.021 119.914 -0.087 0.000 3.087 52 V HA 0.682 4.802 4.120 -0.000 0.000 0.306 52 V C -0.826 175.246 176.094 -0.038 0.000 1.187 52 V CA -0.903 61.360 62.300 -0.061 0.000 0.999 52 V CB 1.414 33.201 31.823 -0.059 0.000 1.049 52 V HN 0.273 nan 8.190 nan 0.000 0.431 53 V N 2.840 122.757 119.914 0.004 0.000 2.513 53 V HA 0.828 4.947 4.120 -0.000 0.000 0.299 53 V C -0.300 175.894 176.094 0.167 0.000 1.035 53 V CA -0.434 61.885 62.300 0.031 0.000 0.889 53 V CB 1.724 33.508 31.823 -0.066 0.000 0.988 53 V HN 1.054 nan 8.190 nan 0.000 0.440 54 V N 6.962 126.929 119.914 0.088 0.000 2.408 54 V HA 0.308 4.428 4.120 -0.000 0.000 0.267 54 V C 0.582 176.739 176.094 0.106 0.000 1.047 54 V CA 0.393 62.769 62.300 0.127 0.000 0.937 54 V CB 0.378 32.233 31.823 0.053 0.000 0.999 54 V HN 0.973 nan 8.190 nan 0.000 0.472 55 F N 1.188 121.146 119.950 0.013 0.000 2.446 55 F HA 0.060 4.587 4.527 -0.001 0.000 0.292 55 F C 1.776 177.584 175.800 0.014 0.000 1.096 55 F CA 0.117 58.129 58.000 0.020 0.000 1.438 55 F CB 0.311 39.320 39.000 0.015 0.000 1.107 55 F HN 0.437 nan 8.300 nan 0.000 0.546 56 S N 0.216 116.023 115.700 0.179 0.000 2.568 56 S HA 0.174 4.644 4.470 -0.000 0.000 0.282 56 S C 1.217 175.852 174.600 0.058 0.000 1.338 56 S CA 0.185 58.444 58.200 0.098 0.000 1.045 56 S CB 1.015 64.257 63.200 0.071 0.000 0.873 56 S HN 0.393 nan 8.310 nan 0.000 0.516 57 G N 1.233 110.058 108.800 0.042 0.000 3.189 57 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.225 57 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.225 57 G C 0.804 175.716 174.900 0.020 0.000 1.159 57 G CA -0.408 44.706 45.100 0.023 0.000 0.763 57 G HN 0.762 nan 8.290 nan 0.000 0.549 58 N N 0.325 119.040 118.700 0.024 0.000 2.235 58 N HA 0.038 4.778 4.740 -0.000 0.000 0.209 58 N C 0.179 175.700 175.510 0.019 0.000 1.122 58 N CA 0.159 53.221 53.050 0.019 0.000 0.845 58 N CB 0.442 38.941 38.487 0.019 0.000 1.004 58 N HN 0.253 nan 8.380 nan 0.000 0.499 59 V N -2.136 117.790 119.914 0.020 0.000 2.962 59 V HA 0.679 4.799 4.120 -0.000 0.000 0.313 59 V C -0.457 175.647 176.094 0.016 0.000 1.099 59 V CA -1.259 61.053 62.300 0.019 0.000 0.971 59 V CB 2.020 33.857 31.823 0.023 0.000 1.028 59 V HN 0.046 nan 8.190 nan 0.000 0.430 60 I N 1.331 121.910 120.570 0.014 0.000 2.623 60 I HA 0.484 4.654 4.170 -0.000 0.000 0.275 60 I C -2.474 173.651 176.117 0.014 0.000 1.108 60 I CA -1.613 59.694 61.300 0.012 0.000 1.120 60 I CB 1.335 39.341 38.000 0.010 0.000 1.249 60 I HN 0.485 nan 8.210 nan 0.000 0.500 61 P HA 0.284 nan 4.420 nan 0.000 0.269 61 P C -0.632 176.677 177.300 0.015 0.000 1.215 61 P CA -0.044 63.066 63.100 0.016 0.000 0.780 61 P CB 1.184 32.894 31.700 0.016 0.000 0.898 62 R N 0.763 121.274 120.500 0.018 0.000 2.771 62 R HA 0.414 4.754 4.340 -0.000 0.000 0.274 62 R C -0.096 176.216 176.300 0.020 0.000 0.987 62 R CA -0.954 55.157 56.100 0.017 0.000 0.908 62 R CB 1.801 32.111 30.300 0.016 0.000 1.213 62 R HN 0.351 nan 8.270 nan 0.000 0.468 63 R N 0.362 120.873 120.500 0.019 0.000 2.522 63 R HA 0.247 4.587 4.340 -0.000 0.000 0.284 63 R C 0.847 177.160 176.300 0.022 0.000 1.032 63 R CA 1.655 57.767 56.100 0.021 0.000 1.049 63 R CB 0.417 30.728 30.300 0.018 0.000 0.956 63 R HN 0.928 nan 8.270 nan 0.000 0.422 64 G N 1.998 110.815 108.800 0.027 0.000 2.561 64 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.203 64 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.203 64 G C -0.412 174.508 174.900 0.032 0.000 1.101 64 G CA -0.282 44.834 45.100 0.027 0.000 0.711 64 G HN 0.613 nan 8.290 nan 0.000 0.511 65 D N 2.383 122.802 120.400 0.032 0.000 2.629 65 D HA 0.316 4.955 4.640 -0.000 0.000 0.228 65 D C 1.260 177.590 176.300 0.050 0.000 1.127 65 D CA 0.705 54.726 54.000 0.036 0.000 0.855 65 D CB 0.307 41.127 40.800 0.033 0.000 1.180 65 D HN 0.854 nan 8.370 nan 0.000 0.484 66 R N 0.188 120.719 120.500 0.051 0.000 2.349 66 R HA 0.603 4.943 4.340 -0.000 0.000 0.299 66 R C -1.091 175.258 176.300 0.083 0.000 1.027 66 R CA -0.901 55.240 56.100 0.069 0.000 0.958 66 R CB 0.900 31.231 30.300 0.051 0.000 1.047 66 R HN 0.072 nan 8.270 nan 0.000 0.468 67 V N 3.780 123.773 119.914 0.131 0.000 2.444 67 V HA 0.215 4.335 4.120 -0.000 0.000 0.294 67 V C -0.329 175.888 176.094 0.206 0.000 1.022 67 V CA -0.936 61.444 62.300 0.133 0.000 0.850 67 V CB 1.892 33.775 31.823 0.100 0.000 0.992 67 V HN 0.608 nan 8.190 nan 0.000 0.426 68 V N 6.609 126.609 119.914 0.143 0.000 2.385 68 V HA 0.451 4.571 4.120 -0.000 0.000 0.269 68 V C -0.304 175.888 176.094 0.162 0.000 1.043 68 V CA -0.330 62.065 62.300 0.159 0.000 0.906 68 V CB 1.244 33.121 31.823 0.090 0.000 0.995 68 V HN 0.624 nan 8.190 nan 0.000 0.467 69 L N 5.760 127.142 121.223 0.265 0.000 2.406 69 L HA 0.639 4.979 4.340 -0.000 0.000 0.272 69 L C 0.458 177.461 176.870 0.222 0.000 0.980 69 L CA -0.365 54.584 54.840 0.181 0.000 0.831 69 L CB 1.227 43.301 42.059 0.025 0.000 1.253 69 L HN 0.666 nan 8.230 nan 0.000 0.406 70 R N 4.148 124.721 120.500 0.123 0.000 3.627 70 R HA -0.202 4.138 4.340 -0.000 0.000 0.281 70 R C 1.003 177.362 176.300 0.098 0.000 1.140 70 R CA 1.016 57.178 56.100 0.104 0.000 0.761 70 R CB -1.659 28.707 30.300 0.111 0.000 1.181 70 R HN 1.483 nan 8.270 nan 0.000 0.472 71 G N -1.988 106.866 108.800 0.089 0.000 2.195 71 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.246 71 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.246 71 G C -0.016 174.908 174.900 0.041 0.000 0.984 71 G CA 0.235 45.368 45.100 0.056 0.000 0.633 71 G HN 0.455 nan 8.290 nan 0.000 0.525 72 S N -0.309 115.435 115.700 0.073 0.000 2.578 72 S HA 0.661 5.131 4.470 -0.000 0.000 0.301 72 S C -0.401 174.156 174.600 -0.071 0.000 1.091 72 S CA -0.649 57.512 58.200 -0.065 0.000 1.032 72 S CB 2.622 65.701 63.200 -0.201 0.000 1.064 72 S HN 0.454 nan 8.310 nan 0.000 0.508 73 E N 0.498 120.565 120.200 -0.222 0.000 2.216 73 E HA 0.579 4.929 4.350 -0.000 0.000 0.279 73 E C -1.517 174.901 176.600 -0.304 0.000 0.997 73 E CA -0.353 55.981 56.400 -0.110 0.000 0.817 73 E CB 0.602 30.262 29.700 -0.066 0.000 1.096 73 E HN 0.470 nan 8.360 nan 0.000 0.393 74 F N 0.519 120.474 119.950 0.008 0.000 2.664 74 F HA 0.496 5.023 4.527 -0.000 0.000 0.329 74 F C -0.115 175.690 175.800 0.008 0.000 1.090 74 F CA -0.722 57.283 58.000 0.008 0.000 0.978 74 F CB 2.400 41.405 39.000 0.009 0.000 1.378 74 F HN 0.196 nan 8.300 nan 0.000 0.495 75 T N 1.053 115.748 114.554 0.235 0.000 2.881 75 T HA 0.408 4.758 4.350 -0.000 0.000 0.290 75 T C -1.099 173.666 174.700 0.109 0.000 1.000 75 T CA -0.577 61.599 62.100 0.127 0.000 0.978 75 T CB 1.729 70.644 68.868 0.078 0.000 0.997 75 T HN 0.288 nan 8.240 nan 0.000 0.443 76 V N 4.495 124.452 119.914 0.073 0.000 2.403 76 V HA 0.107 4.227 4.120 -0.000 0.000 0.265 76 V C 1.895 178.014 176.094 0.040 0.000 1.034 76 V CA 0.510 62.838 62.300 0.047 0.000 1.036 76 V CB 0.152 31.994 31.823 0.032 0.000 1.032 76 V HN 1.185 nan 8.190 nan 0.000 0.478 77 T N 3.044 117.622 114.554 0.040 0.000 3.009 77 T HA 0.083 4.433 4.350 -0.000 0.000 0.258 77 T C 0.697 175.411 174.700 0.024 0.000 1.063 77 T CA 0.223 62.343 62.100 0.033 0.000 1.139 77 T CB 0.177 69.067 68.868 0.036 0.000 0.890 77 T HN 0.699 nan 8.240 nan 0.000 0.471 78 R N -0.447 120.065 120.500 0.021 0.000 2.710 78 R HA 0.696 5.036 4.340 -0.000 0.000 0.270 78 R C -2.118 174.191 176.300 0.015 0.000 1.021 78 R CA -1.091 55.020 56.100 0.017 0.000 0.889 78 R CB 1.063 31.373 30.300 0.017 0.000 1.243 78 R HN 0.212 nan 8.270 nan 0.000 0.464 79 I N 2.146 122.726 120.570 0.016 0.000 2.468 79 I HA 0.443 4.613 4.170 -0.000 0.000 0.285 79 I C -0.253 175.877 176.117 0.021 0.000 1.039 79 I CA -0.799 60.511 61.300 0.017 0.000 1.074 79 I CB 2.132 40.141 38.000 0.015 0.000 1.228 79 I HN 0.619 nan 8.210 nan 0.000 0.436 80 R N 3.802 124.319 120.500 0.029 0.000 2.893 80 R HA 0.729 5.068 4.340 -0.000 0.000 0.223 80 R C -0.705 175.626 176.300 0.051 0.000 1.433 80 R CA -1.023 55.101 56.100 0.039 0.000 1.063 80 R CB 0.942 31.272 30.300 0.051 0.000 1.758 80 R HN 0.307 nan 8.270 nan 0.000 0.524 81 R N 0.018 120.556 120.500 0.063 0.000 2.670 81 R HA 0.411 4.750 4.340 -0.000 0.000 0.289 81 R C -1.725 174.654 176.300 0.132 0.000 0.965 81 R CA -0.563 55.577 56.100 0.067 0.000 0.899 81 R CB 1.181 31.493 30.300 0.021 0.000 1.173 81 R HN 0.458 nan 8.270 nan 0.000 0.456 82 F N 3.492 123.417 119.950 -0.042 0.000 2.771 82 F HA 0.266 4.793 4.527 -0.001 0.000 0.365 82 F C -0.579 175.182 175.800 -0.065 0.000 1.169 82 F CA -0.746 57.230 58.000 -0.040 0.000 1.093 82 F CB 0.616 39.597 39.000 -0.032 0.000 1.363 82 F HN 0.742 nan 8.300 nan 0.000 0.496 83 N N 3.510 122.006 118.700 -0.341 0.000 2.727 83 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 83 N C 0.908 176.347 175.510 -0.118 0.000 1.048 83 N CA 1.379 54.276 53.050 -0.256 0.000 0.714 83 N CB -1.254 37.042 38.487 -0.318 0.000 0.959 83 N HN 1.250 nan 8.380 nan 0.000 0.544 84 G N -1.870 106.885 108.800 -0.075 0.000 2.162 84 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.260 84 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.260 84 G C -0.037 174.839 174.900 -0.040 0.000 0.976 84 G CA 0.781 45.852 45.100 -0.047 0.000 0.655 84 G HN 0.538 nan 8.290 nan 0.000 0.533 85 K N 0.593 120.978 120.400 -0.025 0.000 2.207 85 K HA 0.480 4.800 4.320 -0.000 0.000 0.255 85 K C -2.813 173.793 176.600 0.009 0.000 0.941 85 K CA -2.227 54.032 56.287 -0.047 0.000 0.825 85 K CB 2.046 34.451 32.500 -0.158 0.000 1.119 85 K HN -0.096 nan 8.250 nan 0.000 0.430 86 P HA -0.073 nan 4.420 nan 0.000 0.261 86 P C -1.185 176.127 177.300 0.020 0.000 1.203 86 P CA 0.161 63.268 63.100 0.012 0.000 0.767 86 P CB 0.341 32.045 31.700 0.006 0.000 0.785 87 Q N 4.356 124.177 119.800 0.034 0.000 2.372 87 Q HA 0.362 4.702 4.340 -0.000 0.000 0.259 87 Q C -1.198 174.805 176.000 0.004 0.000 0.993 87 Q CA -0.552 55.260 55.803 0.015 0.000 0.854 87 Q CB 0.336 29.099 28.738 0.042 0.000 1.231 87 Q HN 0.404 nan 8.270 nan 0.000 0.462 88 L N 3.034 124.249 121.223 -0.013 0.000 2.307 88 L HA 0.496 4.836 4.340 -0.000 0.000 0.282 88 L C -0.069 176.783 176.870 -0.030 0.000 1.051 88 L CA -0.801 54.029 54.840 -0.016 0.000 0.804 88 L CB 1.707 43.754 42.059 -0.020 0.000 1.197 88 L HN 0.556 nan 8.230 nan 0.000 0.431 89 T N 4.569 119.115 114.554 -0.014 0.000 2.743 89 T HA 0.576 4.926 4.350 -0.000 0.000 0.292 89 T C -0.119 174.581 174.700 0.000 0.000 0.972 89 T CA -0.359 61.734 62.100 -0.012 0.000 0.967 89 T CB 0.556 69.428 68.868 0.005 0.000 0.926 89 T HN 0.284 nan 8.240 nan 0.000 0.459 90 L N 3.190 124.403 121.223 -0.017 0.000 2.329 90 L HA 0.652 4.992 4.340 -0.000 0.000 0.279 90 L C 0.133 177.114 176.870 0.186 0.000 1.014 90 L CA -1.068 53.795 54.840 0.039 0.000 0.814 90 L CB 1.422 43.375 42.059 -0.177 0.000 1.257 90 L HN 0.362 nan 8.230 nan 0.000 0.424 91 E N 2.292 122.649 120.200 0.262 0.000 2.212 91 E HA 0.315 4.665 4.350 -0.000 0.000 0.268 91 E C -0.689 176.044 176.600 0.220 0.000 0.902 91 E CA -0.727 55.813 56.400 0.233 0.000 0.779 91 E CB 2.121 31.886 29.700 0.110 0.000 1.172 91 E HN 0.439 nan 8.360 nan 0.000 0.409 92 E N 1.596 121.835 120.200 0.065 0.000 2.442 92 E HA 0.038 4.388 4.350 -0.000 0.000 0.260 92 E C -0.128 176.386 176.600 -0.143 0.000 1.148 92 E CA 0.223 56.478 56.400 -0.242 0.000 0.976 92 E CB 0.524 30.101 29.700 -0.205 0.000 0.967 92 E HN 0.300 nan 8.360 nan 0.000 0.454 93 N N 0.000 118.583 118.700 -0.195 0.000 1.763 93 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 93 N CA 0.000 52.987 53.050 -0.104 0.000 0.885 93 N CB 0.000 38.431 38.487 -0.094 0.000 1.341 93 N HN 0.000 nan 8.380 nan 0.000 0.667