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 2eil_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 0.000 177.573 177.584 -0.019 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 S N -1.659 114.026 115.700 -0.025 0.000 2.817 2 S HA 0.534 5.004 4.470 0.000 0.000 0.262 2 S C 0.885 175.471 174.600 -0.024 0.000 1.051 2 S CA 1.651 59.830 58.200 -0.036 0.000 1.185 2 S CB -0.256 62.908 63.200 -0.060 0.000 1.152 2 S HN 2.649 nan 8.310 nan 0.000 0.653 3 A N 1.158 123.966 122.820 -0.021 0.000 1.967 3 A HA 0.116 4.436 4.320 0.000 0.000 0.285 3 A C 1.016 178.582 177.584 -0.031 0.000 2.189 3 A CA 0.940 52.962 52.037 -0.026 0.000 1.054 3 A CB -1.905 17.075 19.000 -0.034 0.000 1.435 3 A HN 1.938 nan 8.150 nan 0.000 0.693 4 A N -2.235 120.562 122.820 -0.038 0.000 2.397 4 A HA 0.351 4.671 4.320 0.000 0.000 0.221 4 A C 0.491 178.047 177.584 -0.046 0.000 2.888 4 A CA 1.117 53.132 52.037 -0.037 0.000 1.593 4 A CB -0.930 18.051 19.000 -0.032 0.000 0.163 4 A HN 0.863 nan 8.150 nan 0.000 0.568 5 K N -1.328 119.037 120.400 -0.059 0.000 4.324 5 K HA 0.738 5.058 4.320 0.000 0.000 0.228 5 K C 1.357 177.921 176.600 -0.059 0.000 1.063 5 K CA 0.045 56.284 56.287 -0.080 0.000 1.901 5 K CB 0.367 32.785 32.500 -0.137 0.000 2.896 5 K HN 0.617 nan 8.250 nan 0.000 0.708 6 G N -0.177 108.587 108.800 -0.060 0.000 4.309 6 G HA2 -0.141 3.819 3.960 0.000 0.000 0.201 6 G HA3 -0.141 3.819 3.960 0.000 0.000 0.201 6 G C 0.435 175.349 174.900 0.023 0.000 1.024 6 G CA 0.709 45.798 45.100 -0.018 0.000 1.007 6 G HN 0.553 nan 8.290 nan 0.000 0.348 7 D N 0.596 120.981 120.400 -0.025 0.000 1.733 7 D HA -0.407 4.233 4.640 0.000 0.000 0.626 7 D C 1.425 177.759 176.300 0.055 0.000 0.604 7 D CA 3.301 57.288 54.000 -0.022 0.000 1.702 7 D CB -0.763 39.969 40.800 -0.112 0.000 0.225 7 D HN 0.664 nan 8.370 nan 0.000 0.193 8 H N -2.640 116.386 119.070 -0.073 0.000 4.184 8 H HA -0.227 4.329 4.556 0.000 0.000 0.200 8 H C 1.439 176.757 175.328 -0.018 0.000 0.912 8 H CA 1.617 57.639 56.048 -0.043 0.000 1.218 8 H CB -1.432 28.308 29.762 -0.037 0.000 1.119 8 H HN 0.358 nan 8.280 nan 0.000 0.340 9 G N -0.533 108.310 108.800 0.072 0.000 2.498 9 G HA2 0.293 4.253 3.960 0.000 0.000 0.219 9 G HA3 0.293 4.253 3.960 0.000 0.000 0.219 9 G C 0.817 175.738 174.900 0.035 0.000 1.119 9 G CA 0.966 46.096 45.100 0.049 0.000 0.766 9 G HN 0.845 nan 8.290 nan 0.000 0.552 13 A N -0.376 122.556 122.820 0.187 0.000 1.933 13 A HA 0.007 4.327 4.320 0.000 0.000 0.218 13 A C 2.218 179.906 177.584 0.173 0.000 1.175 13 A CA 2.275 54.420 52.037 0.181 0.000 0.628 13 A CB -0.466 18.596 19.000 0.103 0.000 0.814 13 A HN 0.618 nan 8.150 nan 0.000 0.444 14 R N -0.920 119.656 120.500 0.127 0.000 2.096 14 R HA -0.110 4.230 4.340 0.000 0.000 0.235 14 R C 2.102 178.489 176.300 0.145 0.000 1.127 14 R CA 1.915 58.082 56.100 0.113 0.000 0.968 14 R CB -0.463 29.883 30.300 0.077 0.000 0.861 14 R HN 0.502 nan 8.270 nan 0.000 0.440 15 T N -0.571 114.042 114.554 0.098 0.000 2.777 15 T HA -0.149 4.201 4.350 0.000 0.000 0.266 15 T C 1.053 175.675 174.700 -0.131 0.000 1.040 15 T CA 1.513 63.598 62.100 -0.025 0.000 1.141 15 T CB -0.247 68.494 68.868 -0.211 0.000 0.868 15 T HN 0.454 nan 8.240 nan 0.000 0.444 16 W N 1.478 122.795 121.300 0.028 0.000 2.519 16 W HA 0.152 4.812 4.660 -0.000 0.000 0.266 16 W C 2.625 179.129 176.519 -0.025 0.000 1.253 16 W CA -0.027 57.310 57.345 -0.014 0.000 1.274 16 W CB -0.079 29.358 29.460 -0.038 0.000 1.114 16 W HN 0.064 nan 8.180 nan 0.000 0.596 17 R N 0.226 120.837 120.500 0.185 0.000 2.093 17 R HA -0.118 4.222 4.340 0.000 0.000 0.224 17 R C 2.083 178.476 176.300 0.154 0.000 1.101 17 R CA 1.096 57.239 56.100 0.071 0.000 0.979 17 R CB -0.972 29.408 30.300 0.134 0.000 0.877 17 R HN 0.263 nan 8.270 nan 0.000 0.441 18 F N 1.274 121.240 119.950 0.027 0.000 2.095 18 F HA -0.243 4.284 4.527 0.000 0.000 0.298 18 F C 1.941 177.735 175.800 -0.010 0.000 1.104 18 F CA 0.957 58.976 58.000 0.032 0.000 1.232 18 F CB 0.061 39.044 39.000 -0.028 0.000 0.987 18 F HN 0.036 nan 8.300 nan 0.000 0.475 19 L N -0.439 120.823 121.223 0.064 0.000 2.093 19 L HA -0.205 4.135 4.340 0.000 0.000 0.208 19 L C 2.309 179.185 176.870 0.012 0.000 1.085 19 L CA 1.478 56.277 54.840 -0.068 0.000 0.755 19 L CB -0.976 40.963 42.059 -0.200 0.000 0.904 19 L HN 0.115 nan 8.230 nan 0.000 0.435 20 T N -0.278 114.264 114.554 -0.021 0.000 2.674 20 T HA -0.169 4.181 4.350 0.000 0.000 0.265 20 T C 1.594 176.231 174.700 -0.105 0.000 1.039 20 T CA 1.650 63.658 62.100 -0.153 0.000 1.150 20 T CB -0.352 68.263 68.868 -0.421 0.000 0.864 20 T HN 0.200 nan 8.240 nan 0.000 0.427 21 F N 0.558 120.575 119.950 0.113 0.000 2.416 21 F HA 0.240 4.767 4.527 0.000 0.000 0.296 21 F C 2.602 178.466 175.800 0.107 0.000 1.099 21 F CA 0.161 58.217 58.000 0.094 0.000 1.427 21 F CB -0.009 39.039 39.000 0.080 0.000 1.079 21 F HN 0.238 nan 8.300 nan 0.000 0.536 22 G N -0.790 108.206 108.800 0.326 0.000 2.796 22 G HA2 0.071 4.031 3.960 0.000 0.000 0.210 22 G HA3 0.071 4.031 3.960 0.000 0.000 0.210 22 G C 1.051 176.021 174.900 0.115 0.000 1.146 22 G CA 0.443 45.694 45.100 0.252 0.000 0.779 22 G HN 0.263 nan 8.290 nan 0.000 0.535 23 L N -0.757 120.509 121.223 0.072 0.000 2.691 23 L HA 0.634 4.974 4.340 0.000 0.000 0.185 23 L C 2.659 179.547 176.870 0.029 0.000 1.081 23 L CA 1.363 56.216 54.840 0.021 0.000 0.865 23 L CB -0.596 41.442 42.059 -0.035 0.000 1.370 23 L HN 0.012 nan 8.230 nan 0.000 0.488 24 A N 0.638 123.476 122.820 0.029 0.000 1.841 24 A HA -0.140 4.180 4.320 0.000 0.000 0.216 24 A C 2.163 179.770 177.584 0.039 0.000 1.199 24 A CA 2.341 54.394 52.037 0.027 0.000 0.621 24 A CB -1.193 17.819 19.000 0.019 0.000 0.835 24 A HN 0.467 nan 8.150 nan 0.000 0.445 25 L N -0.627 120.636 121.223 0.066 0.000 2.042 25 L HA -0.135 4.205 4.340 0.000 0.000 0.210 25 L C -0.404 176.513 176.870 0.078 0.000 1.076 25 L CA 1.557 56.451 54.840 0.091 0.000 0.749 25 L CB -1.563 40.598 42.059 0.170 0.000 0.893 25 L HN 0.250 nan 8.230 nan 0.000 0.432 26 P HA -0.119 nan 4.420 nan 0.000 0.216 26 P C 1.813 179.132 177.300 0.031 0.000 1.150 26 P CA 1.298 64.433 63.100 0.058 0.000 0.837 26 P CB 0.124 31.861 31.700 0.061 0.000 0.786 27 S N -0.903 114.811 115.700 0.023 0.000 2.368 27 S HA -0.109 4.361 4.470 0.000 0.000 0.225 27 S C 1.950 176.546 174.600 -0.006 0.000 1.030 27 S CA 1.198 59.400 58.200 0.003 0.000 0.999 27 S CB -1.124 62.076 63.200 0.000 0.000 0.844 27 S HN -0.038 nan 8.310 nan 0.000 0.459 28 V N 1.886 121.803 119.914 0.005 0.000 2.427 28 V HA -0.168 3.952 4.120 0.000 0.000 0.248 28 V C 2.591 178.684 176.094 -0.003 0.000 1.051 28 V CA 1.609 63.907 62.300 -0.003 0.000 1.048 28 V CB -1.176 30.656 31.823 0.016 0.000 0.666 28 V HN 0.529 nan 8.190 nan 0.000 0.456 29 A N -0.282 122.549 122.820 0.018 0.000 1.902 29 A HA -0.145 4.175 4.320 0.000 0.000 0.217 29 A C 2.239 179.824 177.584 0.001 0.000 1.181 29 A CA 1.714 53.765 52.037 0.023 0.000 0.623 29 A CB -0.512 18.510 19.000 0.037 0.000 0.818 29 A HN 0.479 nan 8.150 nan 0.000 0.443 30 L N -0.856 120.361 121.223 -0.010 0.000 2.017 30 L HA -0.255 4.085 4.340 0.000 0.000 0.208 30 L C 2.697 179.526 176.870 -0.068 0.000 1.073 30 L CA 1.458 56.281 54.840 -0.029 0.000 0.745 30 L CB -0.548 41.496 42.059 -0.025 0.000 0.894 30 L HN 0.489 nan 8.230 nan 0.000 0.432 31 C N -0.939 118.312 119.300 -0.081 0.000 2.419 31 C HA -0.132 4.328 4.460 0.000 0.000 0.281 31 C C 2.844 177.715 174.990 -0.199 0.000 1.336 31 C CA 1.249 60.186 59.018 -0.136 0.000 1.770 31 C CB -0.911 26.758 27.740 -0.120 0.000 1.929 31 C HN 0.538 nan 8.230 nan 0.000 0.509 32 T N 1.145 115.611 114.554 -0.146 0.000 2.904 32 T HA -0.092 4.258 4.350 0.000 0.000 0.267 32 T C 1.820 176.453 174.700 -0.111 0.000 1.059 32 T CA 0.817 62.813 62.100 -0.173 0.000 1.137 32 T CB -0.222 68.647 68.868 0.001 0.000 0.879 32 T HN 0.446 nan 8.240 nan 0.000 0.467 33 L N 2.104 123.297 121.223 -0.050 0.000 1.988 33 L HA -0.077 4.263 4.340 0.000 0.000 0.207 33 L C 2.175 178.999 176.870 -0.077 0.000 1.071 33 L CA 1.885 56.721 54.840 -0.008 0.000 0.744 33 L CB -1.219 40.836 42.059 -0.007 0.000 0.893 33 L HN 0.296 nan 8.230 nan 0.000 0.433 34 N N -0.465 118.132 118.700 -0.170 0.000 2.061 34 N HA -0.213 4.527 4.740 0.000 0.000 0.193 34 N C 1.702 176.971 175.510 -0.402 0.000 1.030 34 N CA 2.116 54.968 53.050 -0.329 0.000 0.856 34 N CB 0.133 38.425 38.487 -0.325 0.000 1.023 34 N HN 0.395 nan 8.380 nan 0.000 0.424 35 S N -0.175 115.295 115.700 -0.383 0.000 2.356 35 S HA -0.092 4.378 4.470 0.000 0.000 0.223 35 S C 0.528 174.970 174.600 -0.262 0.000 1.032 35 S CA 0.885 58.801 58.200 -0.472 0.000 1.005 35 S CB -0.381 62.319 63.200 -0.833 0.000 0.867 35 S HN 0.478 nan 8.310 nan 0.000 0.449 36 W N 1.442 122.719 121.300 -0.039 0.000 1.992 36 W HA 0.468 5.128 4.660 0.000 0.000 0.449 36 W C 0.598 177.113 176.519 -0.007 0.000 0.617 36 W CA -0.571 56.764 57.345 -0.017 0.000 2.341 36 W CB 0.032 29.483 29.460 -0.015 0.000 1.156 36 W HN 0.226 nan 8.180 nan 0.000 0.538 37 L N -1.475 119.875 121.223 0.213 0.000 1.665 37 L HA 0.071 4.411 4.340 0.000 0.000 0.152 37 L C 1.622 178.659 176.870 0.279 0.000 1.320 37 L CA 0.620 55.574 54.840 0.189 0.000 1.147 37 L CB -0.261 41.872 42.059 0.123 0.000 2.398 37 L HN -0.069 nan 8.230 nan 0.000 0.483 38 H N 0.165 119.261 119.070 0.044 0.000 2.556 38 H HA 0.223 4.779 4.556 0.000 0.000 0.268 38 H C 1.777 177.134 175.328 0.050 0.000 0.996 38 H CA 0.477 56.542 56.048 0.029 0.000 1.157 38 H CB -0.562 29.200 29.762 -0.000 0.000 1.355 38 H HN 0.451 nan 8.280 nan 0.000 0.597 39 S N -0.088 115.742 115.700 0.216 0.000 2.138 39 S HA 0.075 4.545 4.470 0.000 0.000 0.186 39 S C 1.133 175.806 174.600 0.122 0.000 1.409 39 S CA 0.088 58.408 58.200 0.200 0.000 2.447 39 S CB -0.926 62.467 63.200 0.321 0.000 0.289 39 S HN 0.621 nan 8.310 nan 0.000 0.349 40 G N 1.606 110.433 108.800 0.046 0.000 3.347 40 G HA2 -0.125 3.835 3.960 0.000 0.000 0.597 40 G HA3 -0.125 3.835 3.960 0.000 0.000 0.597 40 G C -0.532 174.391 174.900 0.039 0.000 0.831 40 G CA -0.082 44.993 45.100 -0.041 0.000 0.778 40 G HN 0.902 nan 8.290 nan 0.000 0.459 41 H N 2.245 121.343 119.070 0.048 0.000 3.217 41 H HA 0.074 4.630 4.556 0.000 0.000 0.272 41 H C 1.587 176.932 175.328 0.027 0.000 0.929 41 H CA 0.581 56.651 56.048 0.036 0.000 1.425 41 H CB 0.318 30.093 29.762 0.022 0.000 1.505 41 H HN 0.522 nan 8.280 nan 0.000 0.542 42 R N 2.539 123.132 120.500 0.155 0.000 2.390 42 R HA 0.046 4.386 4.340 0.000 0.000 0.291 42 R C 0.557 176.896 176.300 0.066 0.000 1.070 42 R CA -0.668 55.485 56.100 0.089 0.000 1.014 42 R CB 1.033 31.376 30.300 0.072 0.000 1.007 42 R HN 0.562 nan 8.270 nan 0.000 0.466 43 E N 4.344 124.572 120.200 0.046 0.000 2.752 43 E HA -0.129 4.221 4.350 0.000 0.000 0.241 43 E C -0.041 176.574 176.600 0.024 0.000 1.016 43 E CA 0.495 56.909 56.400 0.024 0.000 0.952 43 E CB 0.186 29.898 29.700 0.020 0.000 0.921 43 E HN 0.402 nan 8.360 nan 0.000 0.515 44 R N 4.889 125.386 120.500 -0.004 0.000 2.502 44 R HA 0.120 4.460 4.340 0.000 0.000 0.292 44 R C -1.949 174.385 176.300 0.056 0.000 0.998 44 R CA -0.972 55.138 56.100 0.016 0.000 1.056 44 R CB -0.246 29.996 30.300 -0.098 0.000 0.939 44 R HN 0.111 nan 8.270 nan 0.000 0.411 45 P HA 0.054 nan 4.420 nan 0.000 0.272 45 P C -0.460 176.983 177.300 0.238 0.000 1.223 45 P CA -0.348 62.844 63.100 0.153 0.000 0.784 45 P CB 0.787 32.574 31.700 0.144 0.000 0.923 46 A N 2.940 125.868 122.820 0.180 0.000 2.561 46 A HA 0.083 4.403 4.320 0.000 0.000 0.234 46 A C 0.002 177.754 177.584 0.280 0.000 1.055 46 A CA -0.165 52.003 52.037 0.218 0.000 0.756 46 A CB -0.662 18.413 19.000 0.125 0.000 0.986 46 A HN 0.588 nan 8.150 nan 0.000 0.505 47 F N 2.183 122.251 119.950 0.196 0.000 2.443 47 F HA 0.590 5.117 4.527 0.000 0.000 0.353 47 F C -0.091 175.681 175.800 -0.047 0.000 1.101 47 F CA -0.185 57.840 58.000 0.043 0.000 1.226 47 F CB 0.432 39.416 39.000 -0.026 0.000 1.140 47 F HN 0.398 nan 8.300 nan 0.000 0.557 48 I N 7.464 127.511 120.570 -0.872 0.000 2.534 48 I HA 0.230 4.400 4.170 0.000 0.000 0.286 48 I C -2.202 173.157 176.117 -1.263 0.000 1.094 48 I CA -1.959 58.830 61.300 -0.851 0.000 1.055 48 I CB 2.133 39.649 38.000 -0.807 0.000 1.225 48 I HN 0.439 nan 8.210 nan 0.000 0.435 49 P HA -0.011 nan 4.420 nan 0.000 0.271 49 P C -0.686 176.239 177.300 -0.625 0.000 1.601 49 P CA 0.072 62.781 63.100 -0.652 0.000 0.856 49 P CB -0.709 30.858 31.700 -0.222 0.000 1.820 50 Y N 0.481 120.464 120.300 -0.529 0.000 2.811 50 Y HA -0.106 4.444 4.550 0.000 0.000 0.334 50 Y C 2.162 177.814 175.900 -0.413 0.000 1.247 50 Y CA 0.653 58.511 58.100 -0.403 0.000 1.526 50 Y CB 0.065 38.296 38.460 -0.381 0.000 1.284 50 Y HN 0.317 nan 8.280 nan 0.000 0.586 51 H N 2.063 121.245 119.070 0.187 0.000 2.547 51 H HA -0.075 4.481 4.556 0.000 0.000 0.272 51 H C 1.581 176.987 175.328 0.129 0.000 0.989 51 H CA 1.359 57.479 56.048 0.120 0.000 1.214 51 H CB 0.105 29.932 29.762 0.109 0.000 1.389 51 H HN 0.769 nan 8.280 nan 0.000 0.577 52 H N -1.005 118.133 119.070 0.114 0.000 2.539 52 H HA 0.254 4.810 4.556 0.000 0.000 0.269 52 H C 0.401 175.749 175.328 0.034 0.000 0.980 52 H CA -0.046 56.035 56.048 0.056 0.000 1.152 52 H CB 0.065 29.833 29.762 0.010 0.000 1.407 52 H HN 0.137 nan 8.280 nan 0.000 0.564 53 L N -0.044 121.041 121.223 -0.230 0.000 2.256 53 L HA 0.419 4.759 4.340 0.000 0.000 0.261 53 L C 0.381 177.224 176.870 -0.045 0.000 1.022 53 L CA -1.626 53.110 54.840 -0.173 0.000 0.828 53 L CB 1.265 43.152 42.059 -0.287 0.000 1.374 53 L HN -0.107 nan 8.230 nan 0.000 0.436 54 R N 0.700 121.206 120.500 0.010 0.000 3.322 54 R HA -0.144 4.196 4.340 0.000 0.000 0.253 54 R C -0.577 175.757 176.300 0.056 0.000 0.987 54 R CA 0.283 56.420 56.100 0.062 0.000 0.666 54 R CB -1.915 28.428 30.300 0.070 0.000 1.072 54 R HN 0.275 nan 8.270 nan 0.000 0.447 55 I N 0.953 121.556 120.570 0.055 0.000 2.710 55 I HA -0.018 4.152 4.170 0.000 0.000 0.286 55 I C 0.835 176.939 176.117 -0.022 0.000 1.181 55 I CA 0.678 61.995 61.300 0.030 0.000 1.430 55 I CB 0.464 38.486 38.000 0.037 0.000 1.367 55 I HN 0.167 nan 8.210 nan 0.000 0.577 56 R N 4.619 125.084 120.500 -0.058 0.000 2.680 56 R HA 0.202 4.542 4.340 0.000 0.000 0.278 56 R C 0.603 176.829 176.300 -0.124 0.000 1.582 56 R CA -0.198 55.816 56.100 -0.143 0.000 1.177 56 R CB 1.048 31.281 30.300 -0.113 0.000 1.232 56 R HN 0.742 nan 8.270 nan 0.000 0.528 57 T N -2.179 112.287 114.554 -0.146 0.000 3.014 57 T HA 0.208 4.558 4.350 0.000 0.000 0.250 57 T C 0.596 175.216 174.700 -0.133 0.000 1.060 57 T CA 0.162 62.199 62.100 -0.106 0.000 1.040 57 T CB 0.924 69.746 68.868 -0.075 0.000 0.971 57 T HN 0.305 nan 8.240 nan 0.000 0.497 58 K N 1.716 121.991 120.400 -0.208 0.000 2.557 58 K HA 0.451 4.771 4.320 0.000 0.000 0.257 58 K C -3.151 173.240 176.600 -0.348 0.000 0.933 58 K CA -1.611 54.548 56.287 -0.214 0.000 0.820 58 K CB 1.878 34.277 32.500 -0.168 0.000 1.330 58 K HN -0.117 nan 8.250 nan 0.000 0.432 59 P HA 0.083 nan 4.420 nan 0.000 0.269 59 P C -0.619 176.425 177.300 -0.427 0.000 1.209 59 P CA 0.017 62.907 63.100 -0.350 0.000 0.776 59 P CB 0.259 31.844 31.700 -0.190 0.000 0.876 60 F N 0.314 120.003 119.950 -0.434 0.000 2.553 60 F HA -0.027 4.500 4.527 0.000 0.000 0.356 60 F C 1.855 177.247 175.800 -0.679 0.000 1.142 60 F CA 0.291 57.786 58.000 -0.842 0.000 1.322 60 F CB 0.095 38.154 39.000 -1.569 0.000 1.126 60 F HN 0.244 nan 8.300 nan 0.000 0.599 61 S N 2.041 117.566 115.700 -0.291 0.000 2.906 61 S HA 0.018 4.488 4.470 0.000 0.000 0.234 61 S C -0.842 173.896 174.600 0.230 0.000 0.973 61 S CA -0.173 58.046 58.200 0.032 0.000 1.036 61 S CB -0.963 62.341 63.200 0.173 0.000 0.798 61 S HN 0.577 nan 8.310 nan 0.000 0.498 62 W N -1.898 119.488 121.300 0.145 0.000 3.075 62 W HA 0.701 5.361 4.660 -0.000 0.000 0.334 62 W C 0.456 176.998 176.519 0.039 0.000 1.243 62 W CA -0.605 56.778 57.345 0.065 0.000 1.170 62 W CB -0.099 29.377 29.460 0.027 0.000 1.452 62 W HN 0.150 nan 8.180 nan 0.000 0.572 63 G N 1.959 110.912 108.800 0.256 0.000 2.634 63 G HA2 -0.414 3.546 3.960 0.000 0.000 0.309 63 G HA3 -0.414 3.546 3.960 0.000 0.000 0.309 63 G C 0.464 175.393 174.900 0.049 0.000 1.265 63 G CA 1.518 46.687 45.100 0.116 0.000 0.998 63 G HN 1.332 nan 8.290 nan 0.000 0.551 64 D N 1.197 121.624 120.400 0.044 0.000 2.325 64 D HA 0.371 5.011 4.640 0.000 0.000 0.225 64 D C 1.780 178.101 176.300 0.035 0.000 1.096 64 D CA 1.059 55.085 54.000 0.043 0.000 0.844 64 D CB -0.413 40.427 40.800 0.066 0.000 0.925 64 D HN 2.153 nan 8.370 nan 0.000 0.513 65 G N 0.982 109.782 108.800 -0.001 0.000 2.189 65 G HA2 -0.401 3.559 3.960 0.000 0.000 0.267 65 G HA3 -0.401 3.559 3.960 0.000 0.000 0.267 65 G C 0.927 175.844 174.900 0.028 0.000 0.975 65 G CA 0.504 45.566 45.100 -0.063 0.000 0.644 65 G HN 0.529 nan 8.290 nan 0.000 0.537 66 N N -0.392 118.383 118.700 0.125 0.000 2.171 66 N HA 0.193 4.933 4.740 0.000 0.000 0.212 66 N C 0.128 175.652 175.510 0.023 0.000 1.184 66 N CA 0.032 53.132 53.050 0.083 0.000 0.888 66 N CB 0.374 38.843 38.487 -0.030 0.000 1.038 66 N HN 0.532 nan 8.380 nan 0.000 0.517 67 H N -0.520 118.591 119.070 0.069 0.000 2.459 67 H HA 0.294 4.850 4.556 0.000 0.000 0.332 67 H C 0.215 175.528 175.328 -0.024 0.000 1.094 67 H CA -0.644 55.373 56.048 -0.052 0.000 1.224 67 H CB 1.215 30.871 29.762 -0.177 0.000 1.449 67 H HN 0.034 nan 8.280 nan 0.000 0.484 68 T N -0.470 114.110 114.554 0.043 0.000 2.795 68 T HA -0.066 4.284 4.350 0.000 0.000 0.314 68 T C 1.403 176.205 174.700 0.170 0.000 1.069 68 T CA -0.390 61.647 62.100 -0.104 0.000 1.071 68 T CB 0.463 69.393 68.868 0.104 0.000 0.988 68 T HN 0.517 nan 8.240 nan 0.000 0.543 69 F N 0.651 120.572 119.950 -0.049 0.000 2.091 69 F HA 0.034 4.561 4.527 0.000 0.000 0.299 69 F C 1.225 176.737 175.800 -0.479 0.000 1.103 69 F CA 1.374 59.034 58.000 -0.566 0.000 1.228 69 F CB -0.133 38.363 39.000 -0.840 0.000 0.984 69 F HN 0.569 nan 8.300 nan 0.000 0.477 70 F N -0.877 119.125 119.950 0.087 0.000 2.942 70 F HA 0.177 4.704 4.527 -0.000 0.000 0.324 70 F C 0.055 175.895 175.800 0.068 0.000 1.265 70 F CA -0.680 57.347 58.000 0.045 0.000 1.255 70 F CB -0.859 38.194 39.000 0.088 0.000 1.048 70 F HN -0.159 nan 8.300 nan 0.000 0.512 71 H N 1.539 120.684 119.070 0.126 0.000 3.070 71 H HA 0.036 4.592 4.556 0.000 0.000 0.313 71 H C -0.001 175.400 175.328 0.121 0.000 0.997 71 H CA 0.460 56.591 56.048 0.138 0.000 1.438 71 H CB 0.413 30.280 29.762 0.176 0.000 1.455 71 H HN 0.182 nan 8.280 nan 0.000 0.575 72 N N 6.092 124.535 118.700 -0.429 0.000 2.518 72 N HA 0.203 4.943 4.740 0.000 0.000 0.254 72 N C -2.189 173.044 175.510 -0.460 0.000 0.979 72 N CA -2.486 50.389 53.050 -0.292 0.000 0.930 72 N CB 1.568 39.981 38.487 -0.122 0.000 1.152 72 N HN 0.413 nan 8.380 nan 0.000 0.505 73 P HA -0.153 nan 4.420 nan 0.000 0.216 73 P C 1.361 178.677 177.300 0.026 0.000 1.150 73 P CA 0.944 64.022 63.100 -0.037 0.000 0.843 73 P CB 0.392 32.148 31.700 0.094 0.000 0.787 74 R N 0.087 120.568 120.500 -0.033 0.000 2.081 74 R HA -0.092 4.248 4.340 0.000 0.000 0.235 74 R C 1.630 177.930 176.300 -0.000 0.000 1.131 74 R CA 2.108 58.180 56.100 -0.048 0.000 0.960 74 R CB -0.620 29.616 30.300 -0.108 0.000 0.856 74 R HN 0.225 nan 8.270 nan 0.000 0.436 75 V N -3.904 116.039 119.914 0.048 0.000 3.548 75 V HA 0.282 4.402 4.120 0.000 0.000 0.279 75 V C -0.198 176.042 176.094 0.243 0.000 1.446 75 V CA -0.209 62.193 62.300 0.169 0.000 1.023 75 V CB 0.061 31.920 31.823 0.060 0.000 0.820 75 V HN 0.051 nan 8.190 nan 0.000 0.438 76 N N 3.864 122.625 118.700 0.101 0.000 2.546 76 N HA 0.476 5.216 4.740 0.000 0.000 0.238 76 N C -2.873 172.687 175.510 0.083 0.000 0.984 76 N CA -1.336 51.750 53.050 0.059 0.000 0.935 76 N CB 1.788 40.265 38.487 -0.016 0.000 1.122 76 N HN 0.362 nan 8.380 nan 0.000 0.510 77 P HA 0.136 nan 4.420 nan 0.000 0.276 77 P C -0.348 176.922 177.300 -0.049 0.000 1.244 77 P CA -0.303 62.621 63.100 -0.292 0.000 0.801 77 P CB 1.490 32.791 31.700 -0.664 0.000 1.006 78 L N 2.156 123.303 121.223 -0.127 0.000 2.469 78 L HA 0.241 4.581 4.340 0.000 0.000 0.253 78 L C -1.124 175.718 176.870 -0.046 0.000 1.143 78 L CA -2.090 52.685 54.840 -0.109 0.000 0.804 78 L CB 0.165 42.109 42.059 -0.192 0.000 1.214 78 L HN 0.193 nan 8.230 nan 0.000 0.476 79 P HA -0.142 nan 4.420 nan 0.000 0.218 79 P C 1.012 178.380 177.300 0.114 0.000 1.146 79 P CA 1.237 64.389 63.100 0.087 0.000 0.813 79 P CB 0.035 31.757 31.700 0.036 0.000 0.778 80 T N -5.425 109.085 114.554 -0.073 0.000 3.086 80 T HA 0.519 4.869 4.350 0.000 0.000 0.250 80 T C 0.826 175.202 174.700 -0.538 0.000 1.074 80 T CA 0.092 62.096 62.100 -0.160 0.000 0.988 80 T CB -0.128 68.674 68.868 -0.109 0.000 0.988 80 T HN 0.269 nan 8.240 nan 0.000 0.530 81 G N 0.373 108.531 108.800 -1.071 0.000 2.408 81 G HA2 0.091 4.051 3.960 0.000 0.000 0.682 81 G HA3 0.091 4.051 3.960 0.000 0.000 0.682 81 G C -1.129 173.326 174.900 -0.742 0.000 1.303 81 G CA -1.224 42.882 45.100 -1.657 0.000 0.966 81 G HN 0.238 nan 8.290 nan 0.000 0.560 82 Y N 1.254 121.293 120.300 -0.435 0.000 2.550 82 Y HA 0.355 4.905 4.550 0.000 0.000 0.343 82 Y C 1.653 177.496 175.900 -0.096 0.000 1.245 82 Y CA 0.710 58.721 58.100 -0.148 0.000 1.462 82 Y CB 0.442 38.862 38.460 -0.066 0.000 1.340 82 Y HN 0.545 nan 8.280 nan 0.000 0.604 83 E N 1.471 121.781 120.200 0.183 0.000 2.314 83 E HA 0.179 4.529 4.350 0.000 0.000 0.262 83 E C -0.329 176.326 176.600 0.092 0.000 1.093 83 E CA -1.023 55.450 56.400 0.122 0.000 0.908 83 E CB 0.739 30.546 29.700 0.178 0.000 1.091 83 E HN 0.389 nan 8.360 nan 0.000 0.425 84 K N 0.000 120.437 120.400 0.062 0.000 2.780 84 K HA 0.000 4.320 4.320 0.000 0.000 0.191 84 K CA 0.000 56.310 56.287 0.038 0.000 0.838 84 K CB 0.000 32.517 32.500 0.029 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543