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 2ein_1_G 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 0.000 177.560 177.584 -0.040 0.000 1.274 1 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 2 S N -1.380 114.288 115.700 -0.053 0.000 2.733 2 S HA 0.527 4.997 4.470 -0.000 0.000 0.247 2 S C 0.971 175.527 174.600 -0.074 0.000 1.043 2 S CA 1.631 59.781 58.200 -0.083 0.000 1.066 2 S CB -0.357 62.787 63.200 -0.095 0.000 1.045 2 S HN 2.643 nan 8.310 nan 0.000 0.586 3 A N 1.202 123.991 122.820 -0.052 0.000 4.614 3 A HA 0.051 4.371 4.320 -0.000 0.000 0.295 3 A C 0.972 178.526 177.584 -0.050 0.000 2.112 3 A CA 0.763 52.771 52.037 -0.048 0.000 0.741 3 A CB -1.881 17.086 19.000 -0.055 0.000 1.227 3 A HN 1.844 nan 8.150 nan 0.000 0.382 4 A N -2.012 120.772 122.820 -0.060 0.000 2.378 4 A HA 0.440 4.760 4.320 -0.000 0.000 0.220 4 A C 0.424 177.971 177.584 -0.063 0.000 2.858 4 A CA 1.061 53.065 52.037 -0.055 0.000 1.613 4 A CB -0.502 18.471 19.000 -0.046 0.000 0.255 4 A HN 0.815 nan 8.150 nan 0.000 0.587 5 K N -1.558 118.796 120.400 -0.077 0.000 4.055 5 K HA 0.754 5.074 4.320 -0.000 0.000 0.274 5 K C 1.251 177.809 176.600 -0.071 0.000 0.996 5 K CA -0.028 56.207 56.287 -0.087 0.000 1.764 5 K CB 0.420 32.839 32.500 -0.135 0.000 3.206 5 K HN 0.517 nan 8.250 nan 0.000 0.889 6 G N -0.139 108.620 108.800 -0.068 0.000 4.264 6 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.204 6 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.204 6 G C 0.415 175.324 174.900 0.014 0.000 1.003 6 G CA 0.699 45.777 45.100 -0.037 0.000 0.998 6 G HN 0.559 nan 8.290 nan 0.000 0.361 7 D N 0.442 120.846 120.400 0.007 0.000 1.446 7 D HA -0.416 4.224 4.640 -0.000 0.000 0.629 7 D C 1.488 177.843 176.300 0.091 0.000 0.638 7 D CA 3.385 57.401 54.000 0.026 0.000 1.738 7 D CB -0.516 40.264 40.800 -0.033 0.000 0.375 7 D HN 0.589 nan 8.370 nan 0.000 0.215 8 H N -2.660 116.372 119.070 -0.062 0.000 4.847 8 H HA -0.239 4.317 4.556 -0.000 0.000 0.134 8 H C 1.485 176.807 175.328 -0.010 0.000 0.716 8 H CA 1.946 57.973 56.048 -0.035 0.000 1.208 8 H CB -1.571 28.173 29.762 -0.031 0.000 0.855 8 H HN 0.362 nan 8.280 nan 0.000 0.459 9 G N -0.510 108.330 108.800 0.066 0.000 2.475 9 G HA2 0.165 4.125 3.960 -0.000 0.000 0.220 9 G HA3 0.165 4.125 3.960 -0.000 0.000 0.220 9 G C 0.884 175.795 174.900 0.018 0.000 1.125 9 G CA 1.286 46.411 45.100 0.041 0.000 0.755 9 G HN 0.856 nan 8.290 nan 0.000 0.565 13 A N -0.221 122.710 122.820 0.185 0.000 1.917 13 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 13 A C 2.263 179.955 177.584 0.181 0.000 1.182 13 A CA 2.432 54.582 52.037 0.189 0.000 0.633 13 A CB -0.528 18.536 19.000 0.107 0.000 0.819 13 A HN 0.677 nan 8.150 nan 0.000 0.448 14 R N -1.020 119.554 120.500 0.123 0.000 2.091 14 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 14 R C 2.242 178.623 176.300 0.134 0.000 1.136 14 R CA 2.054 58.214 56.100 0.100 0.000 0.959 14 R CB -0.615 29.716 30.300 0.052 0.000 0.856 14 R HN 0.548 nan 8.270 nan 0.000 0.437 15 T N -0.340 114.274 114.554 0.100 0.000 2.652 15 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 15 T C 1.231 175.902 174.700 -0.048 0.000 1.039 15 T CA 1.806 63.916 62.100 0.015 0.000 1.153 15 T CB -0.394 68.362 68.868 -0.186 0.000 0.863 15 T HN 0.485 nan 8.240 nan 0.000 0.428 16 W N 1.524 122.857 121.300 0.054 0.000 2.421 16 W HA 0.063 4.723 4.660 -0.000 0.000 0.270 16 W C 2.667 179.190 176.519 0.007 0.000 1.233 16 W CA 0.104 57.457 57.345 0.013 0.000 1.226 16 W CB -0.102 29.346 29.460 -0.019 0.000 1.121 16 W HN 0.084 nan 8.180 nan 0.000 0.579 17 R N 0.183 120.823 120.500 0.234 0.000 2.100 17 R HA -0.092 4.248 4.340 -0.000 0.000 0.220 17 R C 2.041 178.473 176.300 0.220 0.000 1.091 17 R CA 0.926 57.110 56.100 0.140 0.000 0.986 17 R CB -1.015 29.390 30.300 0.176 0.000 0.888 17 R HN 0.273 nan 8.270 nan 0.000 0.444 18 F N 1.448 121.437 119.950 0.065 0.000 2.069 18 F HA -0.260 4.267 4.527 -0.000 0.000 0.298 18 F C 2.023 177.837 175.800 0.022 0.000 1.113 18 F CA 1.026 59.062 58.000 0.060 0.000 1.214 18 F CB 0.018 39.012 39.000 -0.009 0.000 0.978 18 F HN 0.015 nan 8.300 nan 0.000 0.474 19 L N -0.422 120.854 121.223 0.088 0.000 2.083 19 L HA -0.233 4.107 4.340 -0.000 0.000 0.209 19 L C 2.325 179.204 176.870 0.015 0.000 1.083 19 L CA 1.616 56.422 54.840 -0.057 0.000 0.752 19 L CB -1.232 40.744 42.059 -0.138 0.000 0.899 19 L HN 0.170 nan 8.230 nan 0.000 0.433 20 T N -0.149 114.403 114.554 -0.003 0.000 2.684 20 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 20 T C 1.545 176.151 174.700 -0.156 0.000 1.036 20 T CA 1.700 63.702 62.100 -0.164 0.000 1.148 20 T CB -0.292 68.320 68.868 -0.427 0.000 0.863 20 T HN 0.211 nan 8.240 nan 0.000 0.436 21 F N 0.124 120.142 119.950 0.113 0.000 2.698 21 F HA 0.298 4.825 4.527 -0.000 0.000 0.295 21 F C 2.317 178.177 175.800 0.100 0.000 1.124 21 F CA -0.064 57.994 58.000 0.095 0.000 1.426 21 F CB 0.303 39.358 39.000 0.092 0.000 1.120 21 F HN 0.206 nan 8.300 nan 0.000 0.583 22 G N -0.969 108.001 108.800 0.283 0.000 3.453 22 G HA2 0.294 4.254 3.960 -0.000 0.000 0.263 22 G HA3 0.294 4.254 3.960 -0.000 0.000 0.263 22 G C 0.477 175.410 174.900 0.056 0.000 1.060 22 G CA 0.249 45.464 45.100 0.191 0.000 0.793 22 G HN 0.236 nan 8.290 nan 0.000 0.532 23 L N -1.087 120.157 121.223 0.036 0.000 2.604 23 L HA 0.600 4.940 4.340 -0.000 0.000 0.150 23 L C 2.490 179.362 176.870 0.004 0.000 1.292 23 L CA 1.298 56.133 54.840 -0.009 0.000 0.977 23 L CB -0.672 41.352 42.059 -0.058 0.000 1.943 23 L HN -0.029 nan 8.230 nan 0.000 0.508 24 A N 0.830 123.652 122.820 0.003 0.000 1.849 24 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 24 A C 2.127 179.714 177.584 0.004 0.000 1.202 24 A CA 2.661 54.698 52.037 -0.001 0.000 0.629 24 A CB -1.285 17.711 19.000 -0.006 0.000 0.834 24 A HN 0.501 nan 8.150 nan 0.000 0.447 25 L N -0.793 120.444 121.223 0.023 0.000 2.083 25 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 25 L C -0.438 176.459 176.870 0.044 0.000 1.083 25 L CA 1.389 56.257 54.840 0.047 0.000 0.752 25 L CB -1.478 40.651 42.059 0.117 0.000 0.899 25 L HN 0.263 nan 8.230 nan 0.000 0.433 26 P HA -0.093 nan 4.420 nan 0.000 0.216 26 P C 1.836 179.139 177.300 0.005 0.000 1.153 26 P CA 1.214 64.335 63.100 0.034 0.000 0.848 26 P CB 0.139 31.863 31.700 0.040 0.000 0.787 27 S N -0.542 115.156 115.700 -0.004 0.000 2.365 27 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 27 S C 1.946 176.523 174.600 -0.037 0.000 1.039 27 S CA 1.496 59.683 58.200 -0.022 0.000 1.033 27 S CB -1.338 61.848 63.200 -0.023 0.000 0.887 27 S HN -0.039 nan 8.310 nan 0.000 0.447 28 V N 1.819 121.712 119.914 -0.035 0.000 2.594 28 V HA -0.177 3.943 4.120 -0.000 0.000 0.253 28 V C 2.458 178.513 176.094 -0.064 0.000 1.069 28 V CA 1.472 63.738 62.300 -0.057 0.000 1.082 28 V CB -1.279 30.519 31.823 -0.043 0.000 0.680 28 V HN 0.532 nan 8.190 nan 0.000 0.469 29 A N 0.190 122.989 122.820 -0.035 0.000 1.854 29 A HA -0.082 4.238 4.320 -0.000 0.000 0.214 29 A C 2.194 179.749 177.584 -0.047 0.000 1.192 29 A CA 1.531 53.551 52.037 -0.029 0.000 0.611 29 A CB -0.470 18.530 19.000 -0.000 0.000 0.832 29 A HN 0.463 nan 8.150 nan 0.000 0.442 30 L N -0.604 120.594 121.223 -0.042 0.000 1.989 30 L HA -0.281 4.059 4.340 -0.000 0.000 0.211 30 L C 2.745 179.563 176.870 -0.087 0.000 1.071 30 L CA 1.585 56.395 54.840 -0.050 0.000 0.749 30 L CB -0.953 41.083 42.059 -0.039 0.000 0.890 30 L HN 0.465 nan 8.230 nan 0.000 0.431 31 C N -0.759 118.479 119.300 -0.104 0.000 2.410 31 C HA -0.160 4.300 4.460 -0.000 0.000 0.281 31 C C 2.931 177.787 174.990 -0.224 0.000 1.318 31 C CA 1.369 60.298 59.018 -0.149 0.000 1.776 31 C CB -0.986 26.672 27.740 -0.136 0.000 1.942 31 C HN 0.538 nan 8.230 nan 0.000 0.508 32 T N 0.474 114.892 114.554 -0.226 0.000 2.942 32 T HA -0.030 4.320 4.350 -0.000 0.000 0.265 32 T C 1.815 176.374 174.700 -0.234 0.000 1.062 32 T CA 0.552 62.442 62.100 -0.350 0.000 1.139 32 T CB -0.175 68.528 68.868 -0.276 0.000 0.883 32 T HN 0.352 nan 8.240 nan 0.000 0.468 33 L N 2.453 123.610 121.223 -0.111 0.000 1.961 33 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 33 L C 2.411 179.251 176.870 -0.049 0.000 1.072 33 L CA 1.873 56.694 54.840 -0.031 0.000 0.749 33 L CB -1.158 40.886 42.059 -0.025 0.000 0.889 33 L HN 0.302 nan 8.230 nan 0.000 0.432 34 N N -0.526 118.098 118.700 -0.126 0.000 2.061 34 N HA -0.234 4.506 4.740 -0.000 0.000 0.193 34 N C 1.913 177.243 175.510 -0.300 0.000 1.030 34 N CA 2.115 55.016 53.050 -0.249 0.000 0.856 34 N CB -0.054 38.271 38.487 -0.269 0.000 1.023 34 N HN 0.317 nan 8.380 nan 0.000 0.424 35 S N -0.508 115.053 115.700 -0.231 0.000 2.368 35 S HA -0.063 4.407 4.470 -0.000 0.000 0.225 35 S C 0.775 175.519 174.600 0.239 0.000 1.030 35 S CA 0.724 58.836 58.200 -0.147 0.000 0.999 35 S CB -0.381 62.583 63.200 -0.393 0.000 0.844 35 S HN 0.517 nan 8.310 nan 0.000 0.459 36 W N 1.262 122.529 121.300 -0.055 0.000 2.666 36 W HA 0.401 5.061 4.660 -0.000 0.000 0.445 36 W C 0.648 177.158 176.519 -0.015 0.000 0.693 36 W CA -0.683 56.647 57.345 -0.025 0.000 2.192 36 W CB 0.203 29.651 29.460 -0.021 0.000 1.086 36 W HN 0.326 nan 8.180 nan 0.000 0.747 37 L N -1.284 120.087 121.223 0.246 0.000 2.230 37 L HA 0.123 4.463 4.340 -0.000 0.000 0.164 37 L C 1.651 178.689 176.870 0.279 0.000 1.237 37 L CA 0.548 55.503 54.840 0.192 0.000 1.030 37 L CB -0.181 41.962 42.059 0.139 0.000 2.103 37 L HN -0.124 nan 8.230 nan 0.000 0.490 38 H N 0.574 119.706 119.070 0.105 0.000 2.563 38 H HA 0.210 4.766 4.556 -0.000 0.000 0.272 38 H C 1.780 177.167 175.328 0.100 0.000 1.005 38 H CA 0.431 56.529 56.048 0.083 0.000 1.171 38 H CB -0.750 29.055 29.762 0.071 0.000 1.351 38 H HN 0.505 nan 8.280 nan 0.000 0.602 39 S N -0.183 115.668 115.700 0.252 0.000 2.118 39 S HA 0.138 4.608 4.470 -0.000 0.000 0.160 39 S C 1.099 175.761 174.600 0.102 0.000 1.407 39 S CA 0.059 58.373 58.200 0.190 0.000 2.425 39 S CB -0.806 62.489 63.200 0.159 0.000 0.270 39 S HN 0.627 nan 8.310 nan 0.000 0.349 40 G N 0.928 109.732 108.800 0.007 0.000 3.138 40 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.685 40 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.685 40 G C -0.648 174.286 174.900 0.056 0.000 0.995 40 G CA -0.115 44.959 45.100 -0.044 0.000 0.849 40 G HN 0.920 nan 8.290 nan 0.000 0.537 41 H N 2.528 121.594 119.070 -0.007 0.000 3.342 41 H HA 0.102 4.658 4.556 -0.000 0.000 0.237 41 H C 1.650 176.978 175.328 0.000 0.000 1.044 41 H CA 0.377 56.422 56.048 -0.006 0.000 1.436 41 H CB 0.165 29.915 29.762 -0.020 0.000 1.569 41 H HN 0.446 nan 8.280 nan 0.000 0.507 42 R N 2.458 123.034 120.500 0.127 0.000 2.449 42 R HA -0.016 4.324 4.340 -0.000 0.000 0.296 42 R C 0.645 176.974 176.300 0.049 0.000 1.047 42 R CA -0.271 55.873 56.100 0.073 0.000 1.018 42 R CB 0.750 31.090 30.300 0.065 0.000 0.962 42 R HN 0.604 nan 8.270 nan 0.000 0.428 43 E N 4.732 124.954 120.200 0.037 0.000 2.905 43 E HA -0.153 4.197 4.350 -0.000 0.000 0.240 43 E C -0.142 176.467 176.600 0.016 0.000 0.990 43 E CA 0.391 56.801 56.400 0.017 0.000 0.954 43 E CB 0.264 29.975 29.700 0.018 0.000 0.908 43 E HN 0.385 nan 8.360 nan 0.000 0.532 44 R N 5.299 125.789 120.500 -0.017 0.000 2.484 44 R HA 0.165 4.505 4.340 -0.000 0.000 0.293 44 R C -1.964 174.363 176.300 0.044 0.000 1.023 44 R CA -1.118 54.980 56.100 -0.004 0.000 1.037 44 R CB -0.159 30.064 30.300 -0.129 0.000 0.951 44 R HN 0.148 nan 8.270 nan 0.000 0.418 45 P HA -0.013 nan 4.420 nan 0.000 0.269 45 P C -0.522 176.921 177.300 0.239 0.000 1.217 45 P CA -0.278 62.916 63.100 0.156 0.000 0.783 45 P CB 0.525 32.321 31.700 0.160 0.000 0.898 46 A N 2.415 125.354 122.820 0.197 0.000 2.477 46 A HA 0.177 4.497 4.320 -0.000 0.000 0.246 46 A C 0.029 177.794 177.584 0.302 0.000 1.078 46 A CA -0.401 51.775 52.037 0.233 0.000 0.770 46 A CB -0.695 18.387 19.000 0.137 0.000 1.011 46 A HN 0.586 nan 8.150 nan 0.000 0.494 47 F N 2.522 122.599 119.950 0.211 0.000 2.529 47 F HA 0.518 5.045 4.527 -0.000 0.000 0.365 47 F C -0.140 175.674 175.800 0.023 0.000 1.102 47 F CA 0.062 58.111 58.000 0.083 0.000 1.271 47 F CB 0.318 39.323 39.000 0.009 0.000 1.120 47 F HN 0.420 nan 8.300 nan 0.000 0.579 48 I N 7.309 127.406 120.570 -0.788 0.000 2.534 48 I HA 0.214 4.384 4.170 -0.000 0.000 0.286 48 I C -2.319 173.161 176.117 -1.061 0.000 1.094 48 I CA -1.937 58.882 61.300 -0.800 0.000 1.055 48 I CB 1.925 39.618 38.000 -0.511 0.000 1.225 48 I HN 0.418 nan 8.210 nan 0.000 0.435 49 P HA -0.011 nan 4.420 nan 0.000 0.238 49 P C -0.821 176.199 177.300 -0.466 0.000 1.649 49 P CA 0.207 62.897 63.100 -0.683 0.000 0.960 49 P CB -0.658 30.779 31.700 -0.438 0.000 1.911 50 Y N 0.349 120.467 120.300 -0.304 0.000 2.610 50 Y HA -0.062 4.488 4.550 -0.000 0.000 0.332 50 Y C 2.137 177.964 175.900 -0.122 0.000 1.201 50 Y CA 0.679 58.725 58.100 -0.090 0.000 1.465 50 Y CB 0.269 38.790 38.460 0.101 0.000 1.283 50 Y HN 0.332 nan 8.280 nan 0.000 0.563 51 H N 1.993 121.240 119.070 0.295 0.000 2.547 51 H HA -0.080 4.476 4.556 -0.000 0.000 0.272 51 H C 1.517 176.981 175.328 0.227 0.000 0.989 51 H CA 1.353 57.515 56.048 0.190 0.000 1.214 51 H CB 0.243 30.070 29.762 0.109 0.000 1.389 51 H HN 0.757 nan 8.280 nan 0.000 0.577 52 H N -1.186 117.971 119.070 0.146 0.000 2.551 52 H HA 0.238 4.794 4.556 -0.000 0.000 0.271 52 H C 0.597 175.954 175.328 0.049 0.000 0.984 52 H CA -0.116 55.980 56.048 0.081 0.000 1.164 52 H CB -0.125 29.665 29.762 0.047 0.000 1.437 52 H HN 0.132 nan 8.280 nan 0.000 0.550 53 L N -0.321 120.811 121.223 -0.152 0.000 2.211 53 L HA 0.423 4.763 4.340 -0.000 0.000 0.259 53 L C 0.585 177.445 176.870 -0.016 0.000 1.031 53 L CA -1.689 53.059 54.840 -0.154 0.000 0.877 53 L CB 0.762 42.698 42.059 -0.204 0.000 1.457 53 L HN -0.126 nan 8.230 nan 0.000 0.466 54 R N 0.561 121.071 120.500 0.016 0.000 3.424 54 R HA -0.162 4.178 4.340 -0.000 0.000 0.247 54 R C -0.280 176.032 176.300 0.019 0.000 1.000 54 R CA 0.336 56.462 56.100 0.042 0.000 0.672 54 R CB -2.083 28.249 30.300 0.054 0.000 1.042 54 R HN 0.290 nan 8.270 nan 0.000 0.470 55 I N 0.837 121.420 120.570 0.021 0.000 2.932 55 I HA -0.115 4.055 4.170 -0.000 0.000 0.295 55 I C 0.935 177.005 176.117 -0.079 0.000 1.227 55 I CA 0.969 62.268 61.300 -0.001 0.000 1.429 55 I CB 0.299 38.311 38.000 0.021 0.000 1.339 55 I HN 0.209 nan 8.210 nan 0.000 0.589 56 R N 3.895 124.332 120.500 -0.104 0.000 2.928 56 R HA 0.138 4.478 4.340 -0.000 0.000 0.248 56 R C 0.546 176.756 176.300 -0.149 0.000 1.796 56 R CA -0.158 55.820 56.100 -0.203 0.000 1.477 56 R CB 0.781 30.957 30.300 -0.206 0.000 1.484 56 R HN 0.762 nan 8.270 nan 0.000 0.623 57 T N -2.446 112.028 114.554 -0.134 0.000 3.065 57 T HA 0.165 4.515 4.350 -0.000 0.000 0.252 57 T C 0.620 175.258 174.700 -0.103 0.000 1.099 57 T CA 0.343 62.391 62.100 -0.086 0.000 1.063 57 T CB 0.834 69.674 68.868 -0.047 0.000 0.948 57 T HN 0.285 nan 8.240 nan 0.000 0.506 58 K N 1.506 121.807 120.400 -0.165 0.000 2.569 58 K HA 0.383 4.703 4.320 -0.000 0.000 0.259 58 K C -3.171 173.271 176.600 -0.264 0.000 0.932 58 K CA -1.568 54.627 56.287 -0.153 0.000 0.833 58 K CB 1.739 34.186 32.500 -0.088 0.000 1.340 58 K HN -0.123 nan 8.250 nan 0.000 0.429 59 P HA 0.041 nan 4.420 nan 0.000 0.268 59 P C -0.540 176.584 177.300 -0.294 0.000 1.204 59 P CA 0.173 63.096 63.100 -0.294 0.000 0.768 59 P CB 0.204 31.799 31.700 -0.174 0.000 0.842 60 F N 0.696 120.402 119.950 -0.407 0.000 2.563 60 F HA -0.057 4.470 4.527 -0.000 0.000 0.363 60 F C 1.880 177.333 175.800 -0.578 0.000 1.123 60 F CA -0.062 57.475 58.000 -0.772 0.000 1.307 60 F CB 0.181 38.236 39.000 -1.575 0.000 1.115 60 F HN 0.288 nan 8.300 nan 0.000 0.592 61 S N 1.971 117.657 115.700 -0.024 0.000 2.727 61 S HA -0.053 4.417 4.470 -0.000 0.000 0.226 61 S C -0.580 174.250 174.600 0.383 0.000 0.963 61 S CA 0.031 58.373 58.200 0.237 0.000 0.950 61 S CB -0.843 62.570 63.200 0.355 0.000 0.779 61 S HN 0.613 nan 8.310 nan 0.000 0.532 62 W N -1.640 119.726 121.300 0.110 0.000 3.032 62 W HA 0.715 5.375 4.660 -0.000 0.000 0.341 62 W C 0.594 177.121 176.519 0.013 0.000 1.202 62 W CA -0.591 56.772 57.345 0.031 0.000 1.132 62 W CB -0.043 29.400 29.460 -0.027 0.000 1.465 62 W HN 0.124 nan 8.180 nan 0.000 0.576 63 G N 1.899 110.791 108.800 0.154 0.000 2.634 63 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.309 63 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.309 63 G C 0.349 175.228 174.900 -0.036 0.000 1.265 63 G CA 1.350 46.454 45.100 0.007 0.000 0.998 63 G HN 1.288 nan 8.290 nan 0.000 0.551 64 D N 1.103 121.473 120.400 -0.051 0.000 2.358 64 D HA 0.398 5.038 4.640 -0.000 0.000 0.224 64 D C 1.713 177.991 176.300 -0.037 0.000 1.123 64 D CA 0.939 54.925 54.000 -0.023 0.000 0.833 64 D CB -0.373 40.434 40.800 0.011 0.000 0.946 64 D HN 2.145 nan 8.370 nan 0.000 0.505 65 G N 0.845 109.588 108.800 -0.094 0.000 2.189 65 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.267 65 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.267 65 G C 0.941 175.746 174.900 -0.158 0.000 0.975 65 G CA 0.546 45.549 45.100 -0.161 0.000 0.644 65 G HN 0.514 nan 8.290 nan 0.000 0.537 66 N N -0.672 118.010 118.700 -0.030 0.000 2.159 66 N HA 0.199 4.939 4.740 -0.000 0.000 0.217 66 N C 0.137 175.619 175.510 -0.048 0.000 1.223 66 N CA -0.002 53.003 53.050 -0.075 0.000 0.896 66 N CB 0.446 38.855 38.487 -0.130 0.000 1.064 66 N HN 0.531 nan 8.380 nan 0.000 0.518 67 H N -0.514 118.541 119.070 -0.025 0.000 2.467 67 H HA 0.293 4.849 4.556 -0.000 0.000 0.326 67 H C 0.282 175.684 175.328 0.123 0.000 1.094 67 H CA -0.669 55.333 56.048 -0.076 0.000 1.253 67 H CB 1.076 30.686 29.762 -0.253 0.000 1.439 67 H HN 0.021 nan 8.280 nan 0.000 0.479 68 T N -0.549 114.192 114.554 0.312 0.000 2.795 68 T HA -0.051 4.299 4.350 -0.000 0.000 0.314 68 T C 1.406 176.278 174.700 0.288 0.000 1.069 68 T CA -0.422 61.766 62.100 0.145 0.000 1.071 68 T CB 0.530 69.553 68.868 0.257 0.000 0.988 68 T HN 0.494 nan 8.240 nan 0.000 0.543 69 F N 0.502 120.495 119.950 0.072 0.000 2.043 69 F HA 0.033 4.560 4.527 -0.000 0.000 0.297 69 F C 1.347 176.937 175.800 -0.350 0.000 1.121 69 F CA 1.445 59.268 58.000 -0.295 0.000 1.199 69 F CB -0.185 38.346 39.000 -0.782 0.000 0.968 69 F HN 0.565 nan 8.300 nan 0.000 0.478 70 F N -0.693 119.385 119.950 0.213 0.000 2.987 70 F HA 0.148 4.675 4.527 -0.000 0.000 0.302 70 F C 0.056 175.932 175.800 0.126 0.000 1.221 70 F CA -0.613 57.465 58.000 0.129 0.000 1.307 70 F CB -0.863 38.218 39.000 0.134 0.000 1.108 70 F HN -0.112 nan 8.300 nan 0.000 0.521 71 H N 1.538 120.718 119.070 0.184 0.000 3.004 71 H HA 0.050 4.606 4.556 -0.000 0.000 0.316 71 H C -0.048 175.369 175.328 0.149 0.000 1.014 71 H CA 0.247 56.401 56.048 0.176 0.000 1.454 71 H CB 0.376 30.265 29.762 0.212 0.000 1.472 71 H HN 0.187 nan 8.280 nan 0.000 0.571 72 N N 6.096 124.574 118.700 -0.370 0.000 2.476 72 N HA 0.203 4.943 4.740 -0.000 0.000 0.257 72 N C -2.190 173.079 175.510 -0.401 0.000 0.970 72 N CA -2.537 50.368 53.050 -0.242 0.000 0.938 72 N CB 1.679 40.100 38.487 -0.110 0.000 1.144 72 N HN 0.400 nan 8.380 nan 0.000 0.500 73 P HA -0.118 nan 4.420 nan 0.000 0.215 73 P C 1.311 178.611 177.300 0.000 0.000 1.153 73 P CA 0.847 63.931 63.100 -0.025 0.000 0.853 73 P CB 0.366 32.125 31.700 0.098 0.000 0.788 74 R N 0.282 120.749 120.500 -0.054 0.000 2.127 74 R HA -0.089 4.251 4.340 -0.000 0.000 0.238 74 R C 1.410 177.672 176.300 -0.063 0.000 1.134 74 R CA 1.951 57.997 56.100 -0.089 0.000 0.975 74 R CB -0.521 29.693 30.300 -0.144 0.000 0.865 74 R HN 0.226 nan 8.270 nan 0.000 0.447 75 V N -4.245 115.670 119.914 0.001 0.000 3.451 75 V HA 0.305 4.425 4.120 -0.000 0.000 0.288 75 V C -0.354 175.849 176.094 0.182 0.000 1.502 75 V CA -0.383 61.989 62.300 0.121 0.000 1.026 75 V CB 0.101 31.945 31.823 0.035 0.000 0.840 75 V HN 0.013 nan 8.190 nan 0.000 0.437 76 N N 3.856 122.571 118.700 0.024 0.000 2.546 76 N HA 0.507 5.247 4.740 -0.000 0.000 0.238 76 N C -2.897 172.593 175.510 -0.033 0.000 0.984 76 N CA -1.284 51.742 53.050 -0.040 0.000 0.935 76 N CB 1.911 40.313 38.487 -0.143 0.000 1.122 76 N HN 0.348 nan 8.380 nan 0.000 0.510 77 P HA 0.144 nan 4.420 nan 0.000 0.276 77 P C -0.437 176.702 177.300 -0.269 0.000 1.244 77 P CA -0.315 62.467 63.100 -0.531 0.000 0.801 77 P CB 1.450 32.435 31.700 -1.192 0.000 1.006 78 L N 2.442 123.470 121.223 -0.326 0.000 2.454 78 L HA 0.252 4.592 4.340 -0.000 0.000 0.256 78 L C -1.151 175.592 176.870 -0.212 0.000 1.136 78 L CA -2.134 52.561 54.840 -0.243 0.000 0.804 78 L CB 0.144 42.035 42.059 -0.280 0.000 1.181 78 L HN 0.183 nan 8.230 nan 0.000 0.469 79 P HA -0.148 nan 4.420 nan 0.000 0.220 79 P C 0.954 178.299 177.300 0.075 0.000 1.144 79 P CA 1.220 64.322 63.100 0.002 0.000 0.800 79 P CB 0.040 31.721 31.700 -0.032 0.000 0.772 80 T N -4.898 109.626 114.554 -0.049 0.000 3.186 80 T HA 0.539 4.889 4.350 -0.000 0.000 0.257 80 T C 0.754 175.338 174.700 -0.193 0.000 1.029 80 T CA -0.048 62.047 62.100 -0.009 0.000 0.916 80 T CB -0.472 68.378 68.868 -0.030 0.000 1.041 80 T HN 0.272 nan 8.240 nan 0.000 0.562 81 G N 0.740 109.038 108.800 -0.836 0.000 2.603 81 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.686 81 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.686 81 G C -0.842 173.574 174.900 -0.807 0.000 1.286 81 G CA -1.115 43.040 45.100 -1.574 0.000 0.871 81 G HN 0.324 nan 8.290 nan 0.000 0.568 82 Y N 1.206 121.180 120.300 -0.545 0.000 2.757 82 Y HA 0.281 4.831 4.550 -0.000 0.000 0.344 82 Y C 1.742 177.562 175.900 -0.133 0.000 1.263 82 Y CA 0.933 58.889 58.100 -0.240 0.000 1.493 82 Y CB 0.378 38.756 38.460 -0.137 0.000 1.342 82 Y HN 0.571 nan 8.280 nan 0.000 0.627 83 E N 1.464 121.746 120.200 0.137 0.000 2.342 83 E HA 0.158 4.508 4.350 -0.000 0.000 0.257 83 E C -0.241 176.404 176.600 0.074 0.000 1.150 83 E CA -0.965 55.489 56.400 0.091 0.000 0.926 83 E CB 0.696 30.480 29.700 0.139 0.000 1.074 83 E HN 0.390 nan 8.360 nan 0.000 0.449 84 K N 0.000 120.432 120.400 0.054 0.000 2.780 84 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 84 K CA 0.000 56.309 56.287 0.036 0.000 0.838 84 K CB 0.000 32.519 32.500 0.031 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543