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 3abk_1_T DATA FIRST_RESID 1 DATA SEQUENCE ASAAKGDHGG XGARTWRFLT FGLALPSVAL CTLNSWLHSG HRERPAFIPY DATA SEQUENCE HHLRIRTKPF SWGDGNHTFF HNPRVNPLPT GYEK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.011 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 S N -0.313 115.377 115.700 -0.017 0.000 2.559 2 S HA 0.469 4.939 4.470 0.000 0.000 0.226 2 S C 1.421 176.005 174.600 -0.026 0.000 1.000 2 S CA 1.445 59.633 58.200 -0.020 0.000 0.948 2 S CB -0.292 62.892 63.200 -0.026 0.000 0.870 2 S HN 2.538 nan 8.310 nan 0.000 0.497 3 A N 0.796 123.600 122.820 -0.026 0.000 1.467 3 A HA -0.192 4.128 4.320 0.000 0.000 0.224 3 A C 1.392 178.955 177.584 -0.036 0.000 0.419 3 A CA 1.771 53.787 52.037 -0.034 0.000 1.100 3 A CB -1.995 16.977 19.000 -0.048 0.000 1.463 3 A HN 1.861 nan 8.150 nan 0.000 0.719 4 A N -3.771 119.024 122.820 -0.041 0.000 3.962 4 A HA 0.063 4.383 4.320 0.000 0.000 0.177 4 A C 0.871 178.422 177.584 -0.056 0.000 1.649 4 A CA 1.345 53.357 52.037 -0.041 0.000 1.820 4 A CB -1.489 17.489 19.000 -0.037 0.000 0.453 4 A HN 0.997 nan 8.150 nan 0.000 0.585 5 K N -0.654 119.701 120.400 -0.074 0.000 3.237 5 K HA 0.552 4.872 4.320 0.000 0.000 0.182 5 K C 1.555 178.100 176.600 -0.092 0.000 1.145 5 K CA 0.446 56.669 56.287 -0.107 0.000 1.470 5 K CB -0.086 32.317 32.500 -0.161 0.000 2.031 5 K HN 0.854 nan 8.250 nan 0.000 0.521 6 G N -0.159 108.579 108.800 -0.103 0.000 4.103 6 G HA2 -0.076 3.884 3.960 0.000 0.000 0.123 6 G HA3 -0.076 3.884 3.960 0.000 0.000 0.123 6 G C -0.484 174.388 174.900 -0.047 0.000 1.189 6 G CA 0.309 45.369 45.100 -0.067 0.000 1.111 6 G HN 0.610 nan 8.290 nan 0.000 0.399 7 D N -0.738 119.613 120.400 -0.083 0.000 1.980 7 D HA -0.182 4.458 4.640 0.000 0.000 0.068 7 D C 0.629 176.967 176.300 0.063 0.000 0.905 7 D CA 2.331 56.292 54.000 -0.065 0.000 0.270 7 D CB -0.119 40.575 40.800 -0.177 0.000 0.741 7 D HN 0.824 nan 8.370 nan 0.000 0.253 8 H N -2.663 116.367 119.070 -0.066 0.000 1.824 8 H HA 0.079 4.635 4.556 0.000 0.000 0.117 8 H C 1.216 176.533 175.328 -0.019 0.000 0.848 8 H CA 0.900 56.919 56.048 -0.047 0.000 0.424 8 H CB -1.012 28.724 29.762 -0.042 0.000 0.397 8 H HN 0.408 nan 8.280 nan 0.000 0.221 9 G N 0.665 109.509 108.800 0.073 0.000 2.896 9 G HA2 -0.136 3.824 3.960 0.000 0.000 0.225 9 G HA3 -0.136 3.824 3.960 0.000 0.000 0.225 9 G C 0.965 175.895 174.900 0.050 0.000 1.265 9 G CA 1.027 46.160 45.100 0.056 0.000 0.778 9 G HN 0.535 nan 8.290 nan 0.000 0.714 13 A N -0.291 122.635 122.820 0.178 0.000 1.908 13 A HA -0.023 4.297 4.320 0.000 0.000 0.218 13 A C 2.249 179.937 177.584 0.173 0.000 1.181 13 A CA 2.329 54.473 52.037 0.178 0.000 0.627 13 A CB -0.531 18.534 19.000 0.108 0.000 0.818 13 A HN 0.698 nan 8.150 nan 0.000 0.445 14 R N -1.018 119.558 120.500 0.127 0.000 2.103 14 R HA -0.146 4.194 4.340 0.000 0.000 0.242 14 R C 2.181 178.572 176.300 0.151 0.000 1.142 14 R CA 2.228 58.397 56.100 0.115 0.000 0.960 14 R CB -0.555 29.794 30.300 0.082 0.000 0.858 14 R HN 0.505 nan 8.270 nan 0.000 0.439 15 T N -0.865 113.750 114.554 0.103 0.000 2.812 15 T HA -0.118 4.232 4.350 0.000 0.000 0.264 15 T C 1.146 175.783 174.700 -0.104 0.000 1.042 15 T CA 1.404 63.500 62.100 -0.006 0.000 1.140 15 T CB -0.237 68.512 68.868 -0.198 0.000 0.870 15 T HN 0.434 nan 8.240 nan 0.000 0.445 16 W N 1.634 122.956 121.300 0.036 0.000 2.388 16 W HA 0.063 4.723 4.660 -0.000 0.000 0.294 16 W C 2.717 179.242 176.519 0.010 0.000 1.212 16 W CA 0.333 57.680 57.345 0.004 0.000 1.271 16 W CB -0.083 29.364 29.460 -0.022 0.000 1.126 16 W HN 0.056 nan 8.180 nan 0.000 0.535 17 R N 0.240 120.879 120.500 0.232 0.000 2.092 17 R HA -0.172 4.168 4.340 0.000 0.000 0.231 17 R C 2.142 178.569 176.300 0.213 0.000 1.119 17 R CA 1.393 57.584 56.100 0.151 0.000 0.970 17 R CB -1.047 29.366 30.300 0.188 0.000 0.864 17 R HN 0.253 nan 8.270 nan 0.000 0.440 18 F N 1.206 121.190 119.950 0.056 0.000 2.120 18 F HA -0.286 4.241 4.527 -0.000 0.000 0.300 18 F C 1.999 177.791 175.800 -0.014 0.000 1.095 18 F CA 1.137 59.157 58.000 0.034 0.000 1.249 18 F CB 0.027 39.006 39.000 -0.035 0.000 0.995 18 F HN 0.056 nan 8.300 nan 0.000 0.480 19 L N -0.695 120.600 121.223 0.120 0.000 2.109 19 L HA -0.195 4.145 4.340 0.000 0.000 0.207 19 L C 2.306 179.198 176.870 0.037 0.000 1.086 19 L CA 1.394 56.225 54.840 -0.015 0.000 0.760 19 L CB -0.910 41.032 42.059 -0.195 0.000 0.910 19 L HN 0.094 nan 8.230 nan 0.000 0.437 20 T N -0.192 114.360 114.554 -0.002 0.000 2.652 20 T HA -0.198 4.152 4.350 0.000 0.000 0.267 20 T C 1.526 176.113 174.700 -0.188 0.000 1.039 20 T CA 1.807 63.798 62.100 -0.181 0.000 1.153 20 T CB -0.358 68.257 68.868 -0.422 0.000 0.863 20 T HN 0.193 nan 8.240 nan 0.000 0.428 21 F N 0.360 120.369 119.950 0.098 0.000 2.569 21 F HA 0.291 4.818 4.527 0.000 0.000 0.295 21 F C 2.521 178.371 175.800 0.083 0.000 1.115 21 F CA 0.141 58.182 58.000 0.068 0.000 1.450 21 F CB 0.014 39.037 39.000 0.038 0.000 1.107 21 F HN 0.231 nan 8.300 nan 0.000 0.563 22 G N -0.810 108.168 108.800 0.297 0.000 2.719 22 G HA2 0.049 4.009 3.960 0.000 0.000 0.211 22 G HA3 0.049 4.009 3.960 0.000 0.000 0.211 22 G C 1.147 176.127 174.900 0.133 0.000 1.140 22 G CA 0.360 45.614 45.100 0.257 0.000 0.790 22 G HN 0.230 nan 8.290 nan 0.000 0.529 23 L N -0.117 121.155 121.223 0.081 0.000 2.614 23 L HA 0.616 4.956 4.340 0.000 0.000 0.185 23 L C 2.760 179.642 176.870 0.020 0.000 1.098 23 L CA 1.473 56.328 54.840 0.025 0.000 0.852 23 L CB -0.545 41.501 42.059 -0.023 0.000 1.213 23 L HN 0.061 nan 8.230 nan 0.000 0.491 24 A N 0.242 123.072 122.820 0.017 0.000 1.845 24 A HA -0.113 4.207 4.320 0.000 0.000 0.215 24 A C 2.167 179.754 177.584 0.005 0.000 1.195 24 A CA 2.134 54.173 52.037 0.005 0.000 0.616 24 A CB -1.050 17.950 19.000 0.000 0.000 0.832 24 A HN 0.446 nan 8.150 nan 0.000 0.443 25 L N -0.667 120.567 121.223 0.018 0.000 2.093 25 L HA -0.102 4.238 4.340 0.000 0.000 0.208 25 L C -0.450 176.443 176.870 0.039 0.000 1.085 25 L CA 1.224 56.086 54.840 0.037 0.000 0.755 25 L CB -1.570 40.545 42.059 0.092 0.000 0.904 25 L HN 0.234 nan 8.230 nan 0.000 0.435 26 P HA -0.159 nan 4.420 nan 0.000 0.216 26 P C 1.748 179.049 177.300 0.002 0.000 1.153 26 P CA 1.528 64.647 63.100 0.032 0.000 0.858 26 P CB 0.081 31.807 31.700 0.043 0.000 0.789 27 S N -0.875 114.822 115.700 -0.006 0.000 2.368 27 S HA -0.115 4.355 4.470 0.000 0.000 0.225 27 S C 2.029 176.602 174.600 -0.046 0.000 1.030 27 S CA 1.211 59.395 58.200 -0.027 0.000 0.999 27 S CB -1.298 61.886 63.200 -0.025 0.000 0.844 27 S HN -0.030 nan 8.310 nan 0.000 0.459 28 V N 2.148 122.038 119.914 -0.040 0.000 2.343 28 V HA -0.216 3.904 4.120 0.000 0.000 0.247 28 V C 2.709 178.753 176.094 -0.082 0.000 1.051 28 V CA 1.701 63.963 62.300 -0.063 0.000 1.036 28 V CB -1.261 30.537 31.823 -0.043 0.000 0.654 28 V HN 0.550 nan 8.190 nan 0.000 0.451 29 A N -0.290 122.502 122.820 -0.048 0.000 1.883 29 A HA -0.201 4.119 4.320 0.000 0.000 0.217 29 A C 2.212 179.755 177.584 -0.069 0.000 1.186 29 A CA 2.001 54.011 52.037 -0.045 0.000 0.624 29 A CB -0.592 18.404 19.000 -0.007 0.000 0.822 29 A HN 0.503 nan 8.150 nan 0.000 0.444 30 L N -0.870 120.317 121.223 -0.060 0.000 2.046 30 L HA -0.248 4.092 4.340 0.000 0.000 0.208 30 L C 2.580 179.382 176.870 -0.114 0.000 1.077 30 L CA 1.381 56.179 54.840 -0.070 0.000 0.747 30 L CB -0.543 41.486 42.059 -0.051 0.000 0.896 30 L HN 0.496 nan 8.230 nan 0.000 0.432 31 C N -1.288 117.930 119.300 -0.137 0.000 2.448 31 C HA -0.073 4.387 4.460 0.000 0.000 0.280 31 C C 2.816 177.627 174.990 -0.298 0.000 1.398 31 C CA 0.873 59.776 59.018 -0.191 0.000 1.774 31 C CB -0.896 26.740 27.740 -0.173 0.000 1.888 31 C HN 0.517 nan 8.230 nan 0.000 0.519 32 T N 1.158 115.527 114.554 -0.308 0.000 2.812 32 T HA -0.087 4.263 4.350 0.000 0.000 0.264 32 T C 1.899 176.353 174.700 -0.411 0.000 1.042 32 T CA 0.809 62.606 62.100 -0.505 0.000 1.140 32 T CB -0.245 68.410 68.868 -0.356 0.000 0.870 32 T HN 0.342 nan 8.240 nan 0.000 0.445 33 L N 2.181 123.298 121.223 -0.178 0.000 1.970 33 L HA -0.151 4.189 4.340 0.000 0.000 0.212 33 L C 2.369 179.196 176.870 -0.072 0.000 1.071 33 L CA 1.851 56.654 54.840 -0.062 0.000 0.751 33 L CB -1.180 40.859 42.059 -0.033 0.000 0.889 33 L HN 0.371 nan 8.230 nan 0.000 0.432 34 N N -0.784 117.834 118.700 -0.136 0.000 2.060 34 N HA -0.223 4.517 4.740 0.000 0.000 0.195 34 N C 1.759 177.129 175.510 -0.233 0.000 1.028 34 N CA 2.009 54.938 53.050 -0.203 0.000 0.861 34 N CB 0.162 38.504 38.487 -0.242 0.000 1.029 34 N HN 0.316 nan 8.380 nan 0.000 0.428 35 S N -0.156 115.398 115.700 -0.243 0.000 2.351 35 S HA -0.127 4.343 4.470 0.000 0.000 0.220 35 S C 0.689 175.447 174.600 0.263 0.000 1.035 35 S CA 1.118 59.226 58.200 -0.152 0.000 1.031 35 S CB -0.406 62.381 63.200 -0.688 0.000 0.928 35 S HN 0.499 nan 8.310 nan 0.000 0.433 36 W N 1.418 122.722 121.300 0.007 0.000 2.666 36 W HA 0.540 5.200 4.660 0.000 0.000 0.445 36 W C -0.053 176.484 176.519 0.030 0.000 0.693 36 W CA -0.455 56.898 57.345 0.015 0.000 2.192 36 W CB -0.043 29.419 29.460 0.003 0.000 1.086 36 W HN 0.166 nan 8.180 nan 0.000 0.747 37 L N 0.825 122.228 121.223 0.301 0.000 2.699 37 L HA 0.038 4.378 4.340 0.000 0.000 0.329 37 L C -0.654 176.437 176.870 0.368 0.000 1.244 37 L CA 0.213 55.194 54.840 0.236 0.000 0.762 37 L CB -0.699 41.473 42.059 0.189 0.000 1.042 37 L HN 0.175 nan 8.230 nan 0.000 0.522 38 H N -2.907 116.220 119.070 0.096 0.000 1.955 38 H HA 0.121 4.677 4.556 0.000 0.000 0.130 38 H C 0.835 176.218 175.328 0.092 0.000 1.019 38 H CA 0.358 56.453 56.048 0.078 0.000 0.509 38 H CB -0.203 29.604 29.762 0.075 0.000 0.580 38 H HN 0.396 nan 8.280 nan 0.000 0.310 39 S N 0.048 115.888 115.700 0.233 0.000 2.602 39 S HA 0.517 4.987 4.470 0.000 0.000 0.257 39 S C 0.969 175.566 174.600 -0.005 0.000 1.250 39 S CA 0.160 58.442 58.200 0.138 0.000 0.986 39 S CB 0.465 63.732 63.200 0.110 0.000 1.040 39 S HN 1.062 nan 8.310 nan 0.000 0.562 40 G N -0.064 108.652 108.800 -0.141 0.000 2.764 40 G HA2 -0.091 3.869 3.960 0.000 0.000 0.686 40 G HA3 -0.091 3.869 3.960 0.000 0.000 0.686 40 G C -0.732 174.055 174.900 -0.188 0.000 1.258 40 G CA -0.542 44.372 45.100 -0.310 0.000 0.846 40 G HN 0.971 nan 8.290 nan 0.000 0.596 41 H N 2.422 121.489 119.070 -0.005 0.000 3.232 41 H HA 0.275 4.831 4.556 -0.000 0.000 0.254 41 H C 1.392 176.719 175.328 -0.001 0.000 1.213 41 H CA 0.150 56.197 56.048 -0.002 0.000 1.503 41 H CB 0.229 29.983 29.762 -0.013 0.000 1.563 41 H HN 0.427 nan 8.280 nan 0.000 0.490 42 R N 1.963 122.530 120.500 0.110 0.000 2.537 42 R HA 0.014 4.354 4.340 0.000 0.000 0.280 42 R C 0.897 177.235 176.300 0.063 0.000 1.058 42 R CA -0.171 55.970 56.100 0.067 0.000 1.057 42 R CB 0.601 30.933 30.300 0.053 0.000 0.973 42 R HN 0.557 nan 8.270 nan 0.000 0.438 43 E N 4.420 124.643 120.200 0.039 0.000 2.316 43 E HA -0.011 4.339 4.350 0.000 0.000 0.275 43 E C -0.430 176.176 176.600 0.009 0.000 1.029 43 E CA -0.452 55.957 56.400 0.016 0.000 0.871 43 E CB 0.603 30.306 29.700 0.005 0.000 1.022 43 E HN 0.533 nan 8.360 nan 0.000 0.418 44 R N 4.393 124.876 120.500 -0.029 0.000 2.623 44 R HA 0.219 4.559 4.340 0.000 0.000 0.271 44 R C -1.998 174.326 176.300 0.039 0.000 1.043 44 R CA -1.012 55.081 56.100 -0.011 0.000 1.083 44 R CB -0.456 29.763 30.300 -0.135 0.000 0.974 44 R HN 0.239 nan 8.270 nan 0.000 0.436 45 P HA 0.118 nan 4.420 nan 0.000 0.277 45 P C -0.668 176.766 177.300 0.223 0.000 1.240 45 P CA -0.480 62.710 63.100 0.150 0.000 0.798 45 P CB 0.888 32.685 31.700 0.161 0.000 0.979 46 A N 2.858 125.779 122.820 0.169 0.000 2.565 46 A HA 0.070 4.390 4.320 0.000 0.000 0.237 46 A C 0.008 177.754 177.584 0.271 0.000 1.053 46 A CA -0.173 51.983 52.037 0.198 0.000 0.755 46 A CB -0.823 18.244 19.000 0.112 0.000 0.980 46 A HN 0.584 nan 8.150 nan 0.000 0.506 47 F N 2.571 122.644 119.950 0.205 0.000 2.495 47 F HA 0.519 5.045 4.527 0.000 0.000 0.365 47 F C -0.074 175.705 175.800 -0.035 0.000 1.090 47 F CA 0.112 58.159 58.000 0.078 0.000 1.235 47 F CB 0.294 39.316 39.000 0.038 0.000 1.119 47 F HN 0.417 nan 8.300 nan 0.000 0.562 48 I N 8.241 128.226 120.570 -0.977 0.000 2.478 48 I HA 0.255 4.425 4.170 0.000 0.000 0.287 48 I C -2.066 173.208 176.117 -1.404 0.000 1.042 48 I CA -1.996 58.698 61.300 -1.009 0.000 1.067 48 I CB 2.252 39.720 38.000 -0.886 0.000 1.233 48 I HN 0.435 nan 8.210 nan 0.000 0.431 49 P HA 0.036 nan 4.420 nan 0.000 0.232 49 P C -0.727 176.223 177.300 -0.583 0.000 1.738 49 P CA -0.101 62.564 63.100 -0.725 0.000 0.948 49 P CB -0.642 30.875 31.700 -0.304 0.000 1.943 50 Y N 0.682 120.740 120.300 -0.404 0.000 2.712 50 Y HA -0.073 4.477 4.550 0.000 0.000 0.333 50 Y C 2.294 178.050 175.900 -0.240 0.000 1.225 50 Y CA 0.545 58.516 58.100 -0.215 0.000 1.499 50 Y CB 0.062 38.448 38.460 -0.123 0.000 1.288 50 Y HN 0.324 nan 8.280 nan 0.000 0.575 51 H N 1.826 121.058 119.070 0.269 0.000 2.535 51 H HA -0.070 4.486 4.556 0.000 0.000 0.273 51 H C 1.565 176.988 175.328 0.159 0.000 0.983 51 H CA 1.245 57.386 56.048 0.155 0.000 1.238 51 H CB 0.221 30.056 29.762 0.122 0.000 1.412 51 H HN 0.782 nan 8.280 nan 0.000 0.562 52 H N -0.627 118.527 119.070 0.141 0.000 2.539 52 H HA 0.222 4.778 4.556 0.000 0.000 0.267 52 H C 0.374 175.735 175.328 0.055 0.000 0.982 52 H CA 0.004 56.096 56.048 0.074 0.000 1.146 52 H CB -0.120 29.661 29.762 0.030 0.000 1.382 52 H HN 0.152 nan 8.280 nan 0.000 0.577 53 L N -0.107 120.968 121.223 -0.247 0.000 2.309 53 L HA 0.415 4.755 4.340 0.000 0.000 0.261 53 L C 0.395 177.238 176.870 -0.046 0.000 1.021 53 L CA -1.556 53.171 54.840 -0.189 0.000 0.823 53 L CB 1.579 43.476 42.059 -0.270 0.000 1.366 53 L HN -0.099 nan 8.230 nan 0.000 0.423 54 R N 0.768 121.272 120.500 0.005 0.000 3.416 54 R HA -0.135 4.205 4.340 0.000 0.000 0.263 54 R C -0.429 175.891 176.300 0.033 0.000 1.053 54 R CA 0.248 56.375 56.100 0.045 0.000 0.705 54 R CB -1.824 28.508 30.300 0.054 0.000 1.124 54 R HN 0.328 nan 8.270 nan 0.000 0.444 55 I N 1.099 121.689 120.570 0.033 0.000 2.826 55 I HA -0.107 4.063 4.170 0.000 0.000 0.295 55 I C 0.819 176.911 176.117 -0.042 0.000 1.213 55 I CA 1.025 62.332 61.300 0.012 0.000 1.436 55 I CB 0.196 38.210 38.000 0.024 0.000 1.348 55 I HN 0.144 nan 8.210 nan 0.000 0.570 56 R N 4.952 125.406 120.500 -0.076 0.000 2.545 56 R HA 0.228 4.568 4.340 0.000 0.000 0.289 56 R C 0.689 176.907 176.300 -0.137 0.000 1.327 56 R CA -0.237 55.764 56.100 -0.165 0.000 1.040 56 R CB 1.294 31.499 30.300 -0.157 0.000 1.176 56 R HN 0.745 nan 8.270 nan 0.000 0.518 57 T N -1.865 112.599 114.554 -0.151 0.000 3.015 57 T HA 0.204 4.554 4.350 0.000 0.000 0.250 57 T C 0.612 175.230 174.700 -0.137 0.000 1.057 57 T CA 0.243 62.279 62.100 -0.107 0.000 1.066 57 T CB 0.915 69.740 68.868 -0.071 0.000 0.959 57 T HN 0.297 nan 8.240 nan 0.000 0.488 58 K N 1.484 121.754 120.400 -0.216 0.000 2.542 58 K HA 0.551 4.871 4.320 0.000 0.000 0.259 58 K C -3.227 173.154 176.600 -0.364 0.000 0.932 58 K CA -1.886 54.268 56.287 -0.222 0.000 0.820 58 K CB 1.848 34.244 32.500 -0.172 0.000 1.345 58 K HN -0.127 nan 8.250 nan 0.000 0.432 59 P HA 0.094 nan 4.420 nan 0.000 0.269 59 P C -0.831 176.181 177.300 -0.480 0.000 1.209 59 P CA 0.011 62.881 63.100 -0.384 0.000 0.776 59 P CB 0.229 31.798 31.700 -0.218 0.000 0.876 60 F N -0.047 119.646 119.950 -0.429 0.000 2.545 60 F HA 0.009 4.536 4.527 -0.000 0.000 0.348 60 F C 1.751 177.138 175.800 -0.690 0.000 1.163 60 F CA 0.363 57.885 58.000 -0.796 0.000 1.331 60 F CB 0.028 38.060 39.000 -1.614 0.000 1.138 60 F HN 0.227 nan 8.300 nan 0.000 0.602 61 S N 1.475 116.976 115.700 -0.331 0.000 2.906 61 S HA 0.058 4.528 4.470 0.000 0.000 0.234 61 S C -0.973 173.744 174.600 0.195 0.000 0.973 61 S CA -0.200 58.005 58.200 0.008 0.000 1.036 61 S CB -1.033 62.301 63.200 0.224 0.000 0.798 61 S HN 0.560 nan 8.310 nan 0.000 0.498 62 W N -2.212 119.173 121.300 0.142 0.000 3.066 62 W HA 0.671 5.331 4.660 -0.000 0.000 0.330 62 W C 0.381 176.921 176.519 0.035 0.000 1.253 62 W CA -0.584 56.797 57.345 0.061 0.000 1.187 62 W CB -0.122 29.351 29.460 0.023 0.000 1.434 62 W HN 0.163 nan 8.180 nan 0.000 0.572 63 G N 1.938 110.867 108.800 0.215 0.000 2.634 63 G HA2 -0.411 3.549 3.960 0.000 0.000 0.309 63 G HA3 -0.411 3.549 3.960 0.000 0.000 0.309 63 G C 0.473 175.386 174.900 0.020 0.000 1.265 63 G CA 1.626 46.781 45.100 0.091 0.000 0.998 63 G HN 1.397 nan 8.290 nan 0.000 0.551 64 D N 1.080 121.498 120.400 0.030 0.000 2.328 64 D HA 0.379 5.019 4.640 0.000 0.000 0.221 64 D C 1.790 178.092 176.300 0.003 0.000 1.072 64 D CA 1.183 55.203 54.000 0.033 0.000 0.850 64 D CB -0.278 40.565 40.800 0.071 0.000 0.922 64 D HN 2.169 nan 8.370 nan 0.000 0.516 65 G N 0.882 109.653 108.800 -0.048 0.000 2.199 65 G HA2 -0.374 3.586 3.960 0.000 0.000 0.254 65 G HA3 -0.374 3.586 3.960 0.000 0.000 0.254 65 G C 0.924 175.810 174.900 -0.023 0.000 0.982 65 G CA 0.360 45.393 45.100 -0.112 0.000 0.632 65 G HN 0.519 nan 8.290 nan 0.000 0.529 66 N N -0.165 118.579 118.700 0.072 0.000 2.171 66 N HA 0.226 4.966 4.740 0.000 0.000 0.212 66 N C 0.087 175.569 175.510 -0.046 0.000 1.184 66 N CA 0.037 53.093 53.050 0.011 0.000 0.888 66 N CB 0.365 38.789 38.487 -0.105 0.000 1.038 66 N HN 0.562 nan 8.380 nan 0.000 0.517 67 H N -0.697 118.407 119.070 0.057 0.000 2.469 67 H HA 0.325 4.881 4.556 -0.000 0.000 0.342 67 H C 0.205 175.472 175.328 -0.102 0.000 1.115 67 H CA -0.632 55.374 56.048 -0.068 0.000 1.204 67 H CB 1.339 30.981 29.762 -0.199 0.000 1.492 67 H HN 0.033 nan 8.280 nan 0.000 0.499 68 T N -0.669 113.896 114.554 0.018 0.000 2.813 68 T HA -0.010 4.340 4.350 0.000 0.000 0.297 68 T C 1.278 175.999 174.700 0.034 0.000 1.036 68 T CA -0.500 61.474 62.100 -0.209 0.000 1.044 68 T CB 0.530 69.404 68.868 0.011 0.000 0.993 68 T HN 0.516 nan 8.240 nan 0.000 0.535 69 F N 0.396 120.190 119.950 -0.260 0.000 2.161 69 F HA 0.101 4.628 4.527 0.000 0.000 0.300 69 F C 1.149 176.457 175.800 -0.820 0.000 1.089 69 F CA 1.157 58.663 58.000 -0.823 0.000 1.282 69 F CB -0.109 38.106 39.000 -1.307 0.000 1.010 69 F HN 0.579 nan 8.300 nan 0.000 0.485 70 F N -1.274 118.726 119.950 0.084 0.000 2.928 70 F HA 0.177 4.704 4.527 -0.000 0.000 0.337 70 F C 0.130 175.974 175.800 0.073 0.000 1.259 70 F CA -0.842 57.187 58.000 0.048 0.000 1.267 70 F CB -0.829 38.218 39.000 0.079 0.000 0.986 70 F HN -0.205 nan 8.300 nan 0.000 0.507 71 H N 2.036 121.171 119.070 0.108 0.000 3.140 71 H HA -0.058 4.498 4.556 -0.000 0.000 0.316 71 H C -0.023 175.374 175.328 0.116 0.000 0.986 71 H CA 0.608 56.729 56.048 0.123 0.000 1.397 71 H CB 0.368 30.227 29.762 0.161 0.000 1.377 71 H HN 0.217 nan 8.280 nan 0.000 0.585 72 N N 6.000 124.464 118.700 -0.393 0.000 2.483 72 N HA 0.210 4.950 4.740 0.000 0.000 0.267 72 N C -2.191 173.053 175.510 -0.445 0.000 0.998 72 N CA -2.461 50.426 53.050 -0.271 0.000 0.918 72 N CB 1.688 40.107 38.487 -0.114 0.000 1.215 72 N HN 0.361 nan 8.380 nan 0.000 0.500 73 P HA -0.124 nan 4.420 nan 0.000 0.217 73 P C 1.148 178.441 177.300 -0.012 0.000 1.151 73 P CA 1.218 64.286 63.100 -0.055 0.000 0.849 73 P CB 0.402 32.145 31.700 0.071 0.000 0.787 74 R N -0.573 119.887 120.500 -0.067 0.000 2.115 74 R HA -0.050 4.290 4.340 0.000 0.000 0.230 74 R C 1.728 178.027 176.300 -0.002 0.000 1.111 74 R CA 1.875 57.926 56.100 -0.081 0.000 0.976 74 R CB -0.395 29.803 30.300 -0.171 0.000 0.870 74 R HN 0.247 nan 8.270 nan 0.000 0.445 75 V N -3.628 116.319 119.914 0.055 0.000 3.485 75 V HA 0.274 4.394 4.120 0.000 0.000 0.280 75 V C -0.326 175.891 176.094 0.205 0.000 1.495 75 V CA -0.379 62.018 62.300 0.161 0.000 1.018 75 V CB 0.425 32.283 31.823 0.059 0.000 0.818 75 V HN -0.009 nan 8.190 nan 0.000 0.436 76 N N 3.797 122.533 118.700 0.060 0.000 2.546 76 N HA 0.470 5.210 4.740 0.000 0.000 0.238 76 N C -2.906 172.583 175.510 -0.034 0.000 0.984 76 N CA -1.329 51.717 53.050 -0.007 0.000 0.935 76 N CB 1.476 39.911 38.487 -0.087 0.000 1.122 76 N HN 0.398 nan 8.380 nan 0.000 0.510 77 P HA 0.189 nan 4.420 nan 0.000 0.274 77 P C 0.155 177.322 177.300 -0.220 0.000 1.231 77 P CA -0.335 62.442 63.100 -0.539 0.000 0.790 77 P CB 1.438 32.516 31.700 -1.038 0.000 0.951 78 L N 3.237 124.309 121.223 -0.251 0.000 2.468 78 L HA 0.201 4.541 4.340 0.000 0.000 0.254 78 L C -0.997 175.762 176.870 -0.185 0.000 1.171 78 L CA -1.984 52.738 54.840 -0.196 0.000 0.809 78 L CB -0.060 41.852 42.059 -0.246 0.000 1.155 78 L HN 0.215 nan 8.230 nan 0.000 0.473 79 P HA -0.165 nan 4.420 nan 0.000 0.219 79 P C 1.116 178.426 177.300 0.017 0.000 1.144 79 P CA 1.330 64.437 63.100 0.011 0.000 0.806 79 P CB -0.098 31.594 31.700 -0.014 0.000 0.771 80 T N -5.354 109.117 114.554 -0.139 0.000 3.107 80 T HA 0.484 4.834 4.350 0.000 0.000 0.249 80 T C 0.888 175.317 174.700 -0.451 0.000 1.096 80 T CA 0.179 62.184 62.100 -0.159 0.000 1.012 80 T CB -0.204 68.596 68.868 -0.114 0.000 0.977 80 T HN 0.305 nan 8.240 nan 0.000 0.527 81 G N 0.260 108.455 108.800 -1.009 0.000 2.371 81 G HA2 0.106 4.066 3.960 0.000 0.000 0.663 81 G HA3 0.106 4.066 3.960 0.000 0.000 0.663 81 G C -1.253 173.161 174.900 -0.810 0.000 1.311 81 G CA -1.252 42.916 45.100 -1.554 0.000 0.985 81 G HN 0.242 nan 8.290 nan 0.000 0.566 82 Y N 1.551 121.552 120.300 -0.499 0.000 2.597 82 Y HA 0.333 4.883 4.550 0.000 0.000 0.336 82 Y C 1.652 177.476 175.900 -0.128 0.000 1.216 82 Y CA 0.676 58.653 58.100 -0.205 0.000 1.463 82 Y CB 0.464 38.857 38.460 -0.111 0.000 1.303 82 Y HN 0.537 nan 8.280 nan 0.000 0.576 83 E N 2.804 123.085 120.200 0.134 0.000 2.392 83 E HA 0.108 4.458 4.350 0.000 0.000 0.256 83 E C -0.325 176.326 176.600 0.084 0.000 1.145 83 E CA -0.691 55.769 56.400 0.099 0.000 0.929 83 E CB 0.648 30.440 29.700 0.154 0.000 0.998 83 E HN 0.486 nan 8.360 nan 0.000 0.442 84 K N 0.000 120.431 120.400 0.052 0.000 2.780 84 K HA 0.000 4.320 4.320 0.000 0.000 0.191 84 K CA 0.000 56.304 56.287 0.028 0.000 0.838 84 K CB 0.000 32.511 32.500 0.019 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543