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 1v54_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 0.000 177.559 177.584 -0.042 0.000 1.274 1 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 2 S N -1.337 114.328 115.700 -0.058 0.000 2.787 2 S HA 0.535 5.005 4.470 -0.000 0.000 0.255 2 S C 0.907 175.450 174.600 -0.095 0.000 1.051 2 S CA 1.606 59.748 58.200 -0.097 0.000 1.124 2 S CB -0.500 62.632 63.200 -0.114 0.000 1.104 2 S HN 2.648 nan 8.310 nan 0.000 0.623 3 A N 1.188 123.970 122.820 -0.064 0.000 3.666 3 A HA 0.080 4.400 4.320 -0.000 0.000 0.290 3 A C 1.026 178.575 177.584 -0.058 0.000 2.152 3 A CA 0.932 52.935 52.037 -0.058 0.000 0.885 3 A CB -1.937 17.023 19.000 -0.067 0.000 1.306 3 A HN 1.949 nan 8.150 nan 0.000 0.547 4 A N -2.314 120.464 122.820 -0.070 0.000 2.395 4 A HA 0.374 4.694 4.320 -0.000 0.000 0.221 4 A C 0.474 178.014 177.584 -0.074 0.000 2.886 4 A CA 1.079 53.078 52.037 -0.063 0.000 1.593 4 A CB -0.707 18.263 19.000 -0.049 0.000 0.171 4 A HN 0.859 nan 8.150 nan 0.000 0.569 5 K N -1.322 119.021 120.400 -0.095 0.000 2.989 5 K HA 0.759 5.079 4.320 -0.000 0.000 0.260 5 K C 1.275 177.810 176.600 -0.108 0.000 0.982 5 K CA -0.064 56.154 56.287 -0.115 0.000 1.553 5 K CB 0.422 32.826 32.500 -0.161 0.000 3.152 5 K HN 0.533 nan 8.250 nan 0.000 0.970 6 G N -0.289 108.443 108.800 -0.115 0.000 4.315 6 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.190 6 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.190 6 G C 0.430 175.313 174.900 -0.029 0.000 1.222 6 G CA 0.760 45.809 45.100 -0.084 0.000 1.019 6 G HN 0.603 nan 8.290 nan 0.000 0.362 7 D N 0.535 120.911 120.400 -0.040 0.000 2.210 7 D HA -0.422 4.218 4.640 -0.000 0.000 0.613 7 D C 1.417 177.765 176.300 0.079 0.000 0.583 7 D CA 3.314 57.309 54.000 -0.009 0.000 1.621 7 D CB -0.661 40.089 40.800 -0.082 0.000 0.176 7 D HN 0.580 nan 8.370 nan 0.000 0.189 8 H N -2.333 116.688 119.070 -0.082 0.000 3.486 8 H HA -0.199 4.357 4.556 -0.000 0.000 0.251 8 H C 1.347 176.662 175.328 -0.021 0.000 1.043 8 H CA 1.569 57.589 56.048 -0.046 0.000 1.205 8 H CB -1.559 28.178 29.762 -0.041 0.000 1.257 8 H HN 0.362 nan 8.280 nan 0.000 0.318 9 G N -0.787 108.042 108.800 0.050 0.000 2.598 9 G HA2 0.366 4.326 3.960 -0.000 0.000 0.215 9 G HA3 0.366 4.326 3.960 -0.000 0.000 0.215 9 G C 0.818 175.724 174.900 0.010 0.000 1.131 9 G CA 0.822 45.941 45.100 0.030 0.000 0.785 9 G HN 0.844 nan 8.290 nan 0.000 0.539 13 A N -0.331 122.595 122.820 0.177 0.000 1.908 13 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 13 A C 2.229 179.918 177.584 0.175 0.000 1.181 13 A CA 2.350 54.493 52.037 0.176 0.000 0.627 13 A CB -0.494 18.568 19.000 0.103 0.000 0.818 13 A HN 0.638 nan 8.150 nan 0.000 0.445 14 R N -1.012 119.567 120.500 0.131 0.000 2.096 14 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 14 R C 2.101 178.493 176.300 0.153 0.000 1.127 14 R CA 1.928 58.101 56.100 0.122 0.000 0.968 14 R CB -0.456 29.899 30.300 0.091 0.000 0.861 14 R HN 0.509 nan 8.270 nan 0.000 0.440 15 T N -0.631 113.986 114.554 0.104 0.000 2.777 15 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 15 T C 1.056 175.690 174.700 -0.111 0.000 1.040 15 T CA 1.428 63.520 62.100 -0.013 0.000 1.141 15 T CB -0.240 68.513 68.868 -0.190 0.000 0.868 15 T HN 0.444 nan 8.240 nan 0.000 0.444 16 W N 1.588 122.915 121.300 0.046 0.000 2.467 16 W HA 0.120 4.780 4.660 -0.000 0.000 0.275 16 W C 2.645 179.166 176.519 0.004 0.000 1.239 16 W CA 0.079 57.429 57.345 0.009 0.000 1.266 16 W CB -0.077 29.370 29.460 -0.021 0.000 1.112 16 W HN 0.053 nan 8.180 nan 0.000 0.576 17 R N 0.207 120.829 120.500 0.202 0.000 2.090 17 R HA -0.132 4.208 4.340 -0.000 0.000 0.228 17 R C 2.067 178.472 176.300 0.174 0.000 1.110 17 R CA 1.175 57.339 56.100 0.107 0.000 0.973 17 R CB -1.017 29.373 30.300 0.150 0.000 0.869 17 R HN 0.275 nan 8.270 nan 0.000 0.440 18 F N 1.245 121.219 119.950 0.040 0.000 2.095 18 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 18 F C 1.995 177.792 175.800 -0.005 0.000 1.104 18 F CA 1.031 59.052 58.000 0.035 0.000 1.232 18 F CB 0.030 39.016 39.000 -0.023 0.000 0.987 18 F HN 0.018 nan 8.300 nan 0.000 0.475 19 L N -0.483 120.828 121.223 0.147 0.000 2.141 19 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 19 L C 2.309 179.207 176.870 0.047 0.000 1.094 19 L CA 1.466 56.303 54.840 -0.005 0.000 0.763 19 L CB -0.922 41.022 42.059 -0.192 0.000 0.908 19 L HN 0.131 nan 8.230 nan 0.000 0.437 20 T N -0.366 114.192 114.554 0.006 0.000 2.674 20 T HA -0.156 4.194 4.350 -0.000 0.000 0.265 20 T C 1.547 176.164 174.700 -0.138 0.000 1.039 20 T CA 1.616 63.625 62.100 -0.152 0.000 1.150 20 T CB -0.302 68.315 68.868 -0.419 0.000 0.864 20 T HN 0.201 nan 8.240 nan 0.000 0.427 21 F N 0.452 120.463 119.950 0.102 0.000 2.569 21 F HA 0.267 4.794 4.527 -0.000 0.000 0.295 21 F C 2.541 178.394 175.800 0.089 0.000 1.115 21 F CA 0.089 58.133 58.000 0.073 0.000 1.450 21 F CB 0.030 39.054 39.000 0.041 0.000 1.107 21 F HN 0.224 nan 8.300 nan 0.000 0.563 22 G N -0.751 108.239 108.800 0.318 0.000 2.796 22 G HA2 0.066 4.026 3.960 -0.000 0.000 0.210 22 G HA3 0.066 4.026 3.960 -0.000 0.000 0.210 22 G C 1.077 176.067 174.900 0.149 0.000 1.146 22 G CA 0.457 45.720 45.100 0.271 0.000 0.779 22 G HN 0.254 nan 8.290 nan 0.000 0.535 23 L N -0.635 120.649 121.223 0.101 0.000 2.691 23 L HA 0.630 4.970 4.340 -0.000 0.000 0.185 23 L C 2.644 179.536 176.870 0.037 0.000 1.081 23 L CA 1.389 56.255 54.840 0.042 0.000 0.865 23 L CB -0.615 41.441 42.059 -0.005 0.000 1.370 23 L HN 0.020 nan 8.230 nan 0.000 0.488 24 A N 0.590 123.431 122.820 0.035 0.000 1.835 24 A HA -0.125 4.196 4.320 -0.000 0.000 0.215 24 A C 2.161 179.761 177.584 0.027 0.000 1.199 24 A CA 2.293 54.344 52.037 0.024 0.000 0.615 24 A CB -1.148 17.861 19.000 0.016 0.000 0.838 24 A HN 0.462 nan 8.150 nan 0.000 0.444 25 L N -0.661 120.591 121.223 0.049 0.000 2.083 25 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 25 L C -0.493 176.413 176.870 0.060 0.000 1.083 25 L CA 1.356 56.237 54.840 0.069 0.000 0.752 25 L CB -1.497 40.648 42.059 0.142 0.000 0.899 25 L HN 0.256 nan 8.230 nan 0.000 0.433 26 P HA -0.095 nan 4.420 nan 0.000 0.217 26 P C 1.779 179.089 177.300 0.017 0.000 1.150 26 P CA 1.203 64.330 63.100 0.046 0.000 0.832 26 P CB 0.140 31.873 31.700 0.056 0.000 0.787 27 S N -0.846 114.861 115.700 0.011 0.000 2.368 27 S HA -0.100 4.370 4.470 -0.000 0.000 0.225 27 S C 1.961 176.544 174.600 -0.027 0.000 1.030 27 S CA 1.117 59.311 58.200 -0.009 0.000 0.999 27 S CB -1.127 62.069 63.200 -0.008 0.000 0.844 27 S HN -0.031 nan 8.310 nan 0.000 0.459 28 V N 1.870 121.770 119.914 -0.023 0.000 2.427 28 V HA -0.148 3.972 4.120 -0.000 0.000 0.248 28 V C 2.571 178.630 176.094 -0.058 0.000 1.051 28 V CA 1.555 63.828 62.300 -0.045 0.000 1.048 28 V CB -1.106 30.700 31.823 -0.028 0.000 0.666 28 V HN 0.530 nan 8.190 nan 0.000 0.456 29 A N -0.416 122.387 122.820 -0.028 0.000 1.930 29 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 29 A C 2.220 179.775 177.584 -0.048 0.000 1.175 29 A CA 1.544 53.565 52.037 -0.028 0.000 0.627 29 A CB -0.423 18.578 19.000 0.002 0.000 0.815 29 A HN 0.485 nan 8.150 nan 0.000 0.443 30 L N -0.963 120.233 121.223 -0.045 0.000 2.027 30 L HA -0.221 4.119 4.340 -0.000 0.000 0.206 30 L C 2.645 179.457 176.870 -0.097 0.000 1.074 30 L CA 1.284 56.091 54.840 -0.055 0.000 0.745 30 L CB -0.509 41.527 42.059 -0.039 0.000 0.898 30 L HN 0.470 nan 8.230 nan 0.000 0.433 31 C N -0.867 118.365 119.300 -0.113 0.000 2.419 31 C HA -0.130 4.330 4.460 -0.000 0.000 0.281 31 C C 2.832 177.671 174.990 -0.251 0.000 1.336 31 C CA 1.230 60.151 59.018 -0.162 0.000 1.770 31 C CB -0.899 26.754 27.740 -0.145 0.000 1.929 31 C HN 0.530 nan 8.230 nan 0.000 0.509 32 T N 0.756 115.160 114.554 -0.249 0.000 2.904 32 T HA -0.061 4.289 4.350 -0.000 0.000 0.267 32 T C 1.818 176.346 174.700 -0.287 0.000 1.059 32 T CA 0.672 62.543 62.100 -0.382 0.000 1.137 32 T CB -0.161 68.549 68.868 -0.263 0.000 0.879 32 T HN 0.334 nan 8.240 nan 0.000 0.467 33 L N 2.200 123.335 121.223 -0.146 0.000 2.005 33 L HA -0.040 4.300 4.340 -0.000 0.000 0.207 33 L C 2.322 179.129 176.870 -0.106 0.000 1.072 33 L CA 1.691 56.492 54.840 -0.065 0.000 0.744 33 L CB -1.179 40.854 42.059 -0.043 0.000 0.895 33 L HN 0.316 nan 8.230 nan 0.000 0.433 34 N N -0.675 117.915 118.700 -0.183 0.000 2.036 34 N HA -0.206 4.534 4.740 -0.000 0.000 0.195 34 N C 1.727 177.008 175.510 -0.382 0.000 1.037 34 N CA 2.021 54.875 53.050 -0.327 0.000 0.855 34 N CB 0.193 38.495 38.487 -0.308 0.000 1.033 34 N HN 0.271 nan 8.380 nan 0.000 0.423 35 S N -0.288 115.230 115.700 -0.303 0.000 2.356 35 S HA -0.075 4.395 4.470 -0.000 0.000 0.223 35 S C 0.588 175.263 174.600 0.125 0.000 1.032 35 S CA 0.802 58.861 58.200 -0.235 0.000 1.005 35 S CB -0.317 62.552 63.200 -0.552 0.000 0.867 35 S HN 0.477 nan 8.310 nan 0.000 0.449 36 W N 1.429 122.697 121.300 -0.052 0.000 2.136 36 W HA 0.445 5.105 4.660 -0.000 0.000 0.436 36 W C 0.658 177.166 176.519 -0.018 0.000 0.624 36 W CA -0.602 56.730 57.345 -0.023 0.000 2.276 36 W CB 0.119 29.568 29.460 -0.017 0.000 1.277 36 W HN 0.257 nan 8.180 nan 0.000 0.595 37 L N -1.210 120.151 121.223 0.229 0.000 1.998 37 L HA 0.106 4.446 4.340 -0.000 0.000 0.194 37 L C 1.523 178.559 176.870 0.277 0.000 1.198 37 L CA 0.657 55.603 54.840 0.176 0.000 1.134 37 L CB -0.122 41.990 42.059 0.088 0.000 2.366 37 L HN -0.076 nan 8.230 nan 0.000 0.504 38 H N 0.296 119.429 119.070 0.105 0.000 2.543 38 H HA 0.309 4.865 4.556 -0.000 0.000 0.269 38 H C 1.727 177.120 175.328 0.108 0.000 1.005 38 H CA 0.412 56.511 56.048 0.085 0.000 1.146 38 H CB -0.588 29.213 29.762 0.065 0.000 1.353 38 H HN 0.480 nan 8.280 nan 0.000 0.595 39 S N -0.165 115.694 115.700 0.264 0.000 2.154 39 S HA 0.159 4.629 4.470 -0.000 0.000 0.154 39 S C 1.055 175.737 174.600 0.136 0.000 1.392 39 S CA 0.051 58.383 58.200 0.221 0.000 2.418 39 S CB -0.816 62.521 63.200 0.228 0.000 0.325 39 S HN 0.590 nan 8.310 nan 0.000 0.348 40 G N 1.385 110.219 108.800 0.056 0.000 3.276 40 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.679 40 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.679 40 G C -0.662 174.295 174.900 0.096 0.000 0.911 40 G CA -0.171 44.924 45.100 -0.009 0.000 0.797 40 G HN 0.908 nan 8.290 nan 0.000 0.503 41 H N 1.674 120.752 119.070 0.013 0.000 3.145 41 H HA 0.270 4.826 4.556 -0.000 0.000 0.288 41 H C 1.462 176.799 175.328 0.014 0.000 0.969 41 H CA 0.513 56.568 56.048 0.011 0.000 1.444 41 H CB 0.381 30.140 29.762 -0.004 0.000 1.500 41 H HN 0.778 nan 8.280 nan 0.000 0.552 42 R N 1.711 122.296 120.500 0.141 0.000 2.490 42 R HA 0.160 4.500 4.340 -0.000 0.000 0.280 42 R C 0.273 176.609 176.300 0.060 0.000 1.077 42 R CA -0.599 55.551 56.100 0.083 0.000 1.065 42 R CB 0.602 30.945 30.300 0.071 0.000 1.003 42 R HN 0.503 nan 8.270 nan 0.000 0.470 43 E N 4.114 124.340 120.200 0.042 0.000 2.491 43 E HA -0.091 4.259 4.350 -0.000 0.000 0.250 43 E C -0.289 176.320 176.600 0.015 0.000 1.061 43 E CA -0.075 56.337 56.400 0.019 0.000 0.942 43 E CB 0.433 30.142 29.700 0.015 0.000 0.957 43 E HN 0.630 nan 8.360 nan 0.000 0.480 44 R N 5.383 125.873 120.500 -0.017 0.000 2.538 44 R HA 0.138 4.478 4.340 -0.000 0.000 0.282 44 R C -2.013 174.305 176.300 0.030 0.000 1.009 44 R CA -0.981 55.117 56.100 -0.004 0.000 1.063 44 R CB -0.155 30.074 30.300 -0.118 0.000 0.945 44 R HN 0.202 nan 8.270 nan 0.000 0.414 45 P HA 0.045 nan 4.420 nan 0.000 0.272 45 P C -0.525 176.900 177.300 0.208 0.000 1.230 45 P CA -0.321 62.865 63.100 0.143 0.000 0.788 45 P CB 0.690 32.485 31.700 0.159 0.000 0.949 46 A N 2.588 125.507 122.820 0.165 0.000 2.531 46 A HA 0.121 4.441 4.320 -0.000 0.000 0.236 46 A C -0.057 177.697 177.584 0.284 0.000 1.062 46 A CA -0.242 51.912 52.037 0.195 0.000 0.760 46 A CB -0.671 18.395 19.000 0.111 0.000 0.995 46 A HN 0.596 nan 8.150 nan 0.000 0.501 47 F N 2.471 122.545 119.950 0.208 0.000 2.427 47 F HA 0.587 5.114 4.527 -0.000 0.000 0.352 47 F C -0.206 175.581 175.800 -0.022 0.000 1.100 47 F CA -0.249 57.816 58.000 0.108 0.000 1.191 47 F CB 0.382 39.438 39.000 0.094 0.000 1.128 47 F HN 0.393 nan 8.300 nan 0.000 0.533 48 I N 7.914 127.937 120.570 -0.911 0.000 2.478 48 I HA 0.260 4.430 4.170 -0.000 0.000 0.287 48 I C -2.230 173.095 176.117 -1.320 0.000 1.042 48 I CA -2.094 58.616 61.300 -0.982 0.000 1.067 48 I CB 2.058 39.529 38.000 -0.882 0.000 1.233 48 I HN 0.447 nan 8.210 nan 0.000 0.431 49 P HA 0.084 nan 4.420 nan 0.000 0.232 49 P C -0.822 176.152 177.300 -0.543 0.000 1.738 49 P CA -0.121 62.527 63.100 -0.753 0.000 0.948 49 P CB -0.653 30.797 31.700 -0.416 0.000 1.943 50 Y N 0.507 120.586 120.300 -0.369 0.000 2.610 50 Y HA -0.061 4.489 4.550 -0.000 0.000 0.332 50 Y C 2.225 177.971 175.900 -0.257 0.000 1.201 50 Y CA 0.558 58.538 58.100 -0.200 0.000 1.465 50 Y CB 0.112 38.447 38.460 -0.208 0.000 1.283 50 Y HN 0.358 nan 8.280 nan 0.000 0.563 51 H N 1.885 121.088 119.070 0.222 0.000 2.547 51 H HA -0.075 4.481 4.556 -0.000 0.000 0.272 51 H C 1.421 176.834 175.328 0.141 0.000 0.989 51 H CA 1.307 57.437 56.048 0.137 0.000 1.214 51 H CB 0.248 30.082 29.762 0.120 0.000 1.389 51 H HN 0.778 nan 8.280 nan 0.000 0.577 52 H N -0.926 118.230 119.070 0.144 0.000 2.539 52 H HA 0.243 4.799 4.556 -0.000 0.000 0.269 52 H C 0.528 175.890 175.328 0.057 0.000 0.980 52 H CA -0.051 56.043 56.048 0.076 0.000 1.152 52 H CB 0.067 29.849 29.762 0.033 0.000 1.407 52 H HN 0.145 nan 8.280 nan 0.000 0.564 53 L N 0.036 121.091 121.223 -0.281 0.000 2.256 53 L HA 0.413 4.753 4.340 -0.000 0.000 0.261 53 L C 0.423 177.259 176.870 -0.056 0.000 1.022 53 L CA -1.594 53.133 54.840 -0.188 0.000 0.828 53 L CB 1.275 43.180 42.059 -0.257 0.000 1.374 53 L HN -0.100 nan 8.230 nan 0.000 0.436 54 R N 0.703 121.206 120.500 0.004 0.000 3.405 54 R HA -0.146 4.194 4.340 -0.000 0.000 0.258 54 R C -0.530 175.785 176.300 0.026 0.000 1.030 54 R CA 0.282 56.407 56.100 0.042 0.000 0.691 54 R CB -1.947 28.381 30.300 0.047 0.000 1.093 54 R HN 0.283 nan 8.270 nan 0.000 0.448 55 I N 0.956 121.544 120.570 0.030 0.000 2.710 55 I HA -0.041 4.129 4.170 -0.000 0.000 0.286 55 I C 0.858 176.946 176.117 -0.048 0.000 1.181 55 I CA 0.783 62.087 61.300 0.006 0.000 1.430 55 I CB 0.395 38.408 38.000 0.021 0.000 1.367 55 I HN 0.173 nan 8.210 nan 0.000 0.577 56 R N 4.540 124.990 120.500 -0.083 0.000 2.680 56 R HA 0.190 4.530 4.340 -0.000 0.000 0.278 56 R C 0.567 176.783 176.300 -0.141 0.000 1.582 56 R CA -0.189 55.809 56.100 -0.170 0.000 1.177 56 R CB 1.129 31.338 30.300 -0.151 0.000 1.232 56 R HN 0.748 nan 8.270 nan 0.000 0.528 57 T N -2.151 112.309 114.554 -0.157 0.000 3.022 57 T HA 0.207 4.557 4.350 -0.000 0.000 0.250 57 T C 0.580 175.197 174.700 -0.138 0.000 1.060 57 T CA 0.158 62.191 62.100 -0.112 0.000 1.013 57 T CB 0.856 69.678 68.868 -0.076 0.000 0.982 57 T HN 0.321 nan 8.240 nan 0.000 0.508 58 K N 1.680 121.951 120.400 -0.216 0.000 2.569 58 K HA 0.448 4.768 4.320 -0.000 0.000 0.259 58 K C -3.142 173.244 176.600 -0.358 0.000 0.932 58 K CA -1.576 54.579 56.287 -0.221 0.000 0.833 58 K CB 1.858 34.256 32.500 -0.170 0.000 1.340 58 K HN -0.114 nan 8.250 nan 0.000 0.429 59 P HA 0.094 nan 4.420 nan 0.000 0.271 59 P C -0.611 176.428 177.300 -0.435 0.000 1.218 59 P CA -0.014 62.868 63.100 -0.363 0.000 0.780 59 P CB 0.285 31.863 31.700 -0.203 0.000 0.901 60 F N 0.258 119.941 119.950 -0.445 0.000 2.553 60 F HA -0.020 4.507 4.527 -0.000 0.000 0.356 60 F C 1.872 177.241 175.800 -0.717 0.000 1.142 60 F CA 0.250 57.740 58.000 -0.850 0.000 1.322 60 F CB 0.133 38.233 39.000 -1.499 0.000 1.126 60 F HN 0.243 nan 8.300 nan 0.000 0.599 61 S N 1.880 117.368 115.700 -0.353 0.000 2.906 61 S HA 0.032 4.502 4.470 -0.000 0.000 0.234 61 S C -0.872 173.862 174.600 0.223 0.000 0.973 61 S CA -0.196 58.011 58.200 0.011 0.000 1.036 61 S CB -0.934 62.370 63.200 0.174 0.000 0.798 61 S HN 0.572 nan 8.310 nan 0.000 0.498 62 W N -2.011 119.377 121.300 0.147 0.000 3.042 62 W HA 0.705 5.365 4.660 -0.000 0.000 0.342 62 W C 0.492 177.039 176.519 0.046 0.000 1.240 62 W CA -0.585 56.804 57.345 0.074 0.000 1.166 62 W CB -0.120 29.372 29.460 0.054 0.000 1.469 62 W HN 0.142 nan 8.180 nan 0.000 0.579 63 G N 1.847 110.790 108.800 0.238 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 0.466 175.394 174.900 0.045 0.000 1.265 63 G CA 1.515 46.678 45.100 0.104 0.000 0.998 63 G HN 1.348 nan 8.290 nan 0.000 0.551 64 D N 1.236 121.668 120.400 0.053 0.000 2.325 64 D HA 0.378 5.018 4.640 -0.000 0.000 0.225 64 D C 1.754 178.067 176.300 0.022 0.000 1.096 64 D CA 1.034 55.063 54.000 0.048 0.000 0.844 64 D CB -0.375 40.474 40.800 0.083 0.000 0.925 64 D HN 2.166 nan 8.370 nan 0.000 0.513 65 G N 0.948 109.737 108.800 -0.018 0.000 2.184 65 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.264 65 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.264 65 G C 0.928 175.825 174.900 -0.004 0.000 0.975 65 G CA 0.485 45.537 45.100 -0.080 0.000 0.642 65 G HN 0.521 nan 8.290 nan 0.000 0.536 66 N N -0.433 118.308 118.700 0.068 0.000 2.171 66 N HA 0.197 4.937 4.740 -0.000 0.000 0.212 66 N C 0.152 175.627 175.510 -0.058 0.000 1.184 66 N CA 0.047 53.100 53.050 0.004 0.000 0.888 66 N CB 0.398 38.813 38.487 -0.121 0.000 1.038 66 N HN 0.557 nan 8.380 nan 0.000 0.517 67 H N -0.605 118.481 119.070 0.026 0.000 2.459 67 H HA 0.306 4.862 4.556 -0.000 0.000 0.332 67 H C 0.257 175.553 175.328 -0.054 0.000 1.094 67 H CA -0.613 55.377 56.048 -0.097 0.000 1.224 67 H CB 1.276 30.894 29.762 -0.240 0.000 1.449 67 H HN 0.028 nan 8.280 nan 0.000 0.484 68 T N -0.584 114.008 114.554 0.064 0.000 2.802 68 T HA -0.036 4.314 4.350 -0.000 0.000 0.305 68 T C 1.372 176.145 174.700 0.122 0.000 1.053 68 T CA -0.429 61.601 62.100 -0.117 0.000 1.058 68 T CB 0.487 69.392 68.868 0.063 0.000 0.988 68 T HN 0.528 nan 8.240 nan 0.000 0.539 69 F N 0.344 120.194 119.950 -0.166 0.000 2.120 69 F HA 0.058 4.585 4.527 -0.000 0.000 0.300 69 F C 1.196 176.556 175.800 -0.733 0.000 1.095 69 F CA 1.347 58.920 58.000 -0.712 0.000 1.249 69 F CB -0.068 38.260 39.000 -1.119 0.000 0.995 69 F HN 0.553 nan 8.300 nan 0.000 0.480 70 F N -1.169 118.820 119.950 0.065 0.000 2.942 70 F HA 0.177 4.704 4.527 -0.000 0.000 0.324 70 F C 0.023 175.852 175.800 0.048 0.000 1.265 70 F CA -0.742 57.267 58.000 0.015 0.000 1.255 70 F CB -0.772 38.260 39.000 0.053 0.000 1.048 70 F HN -0.183 nan 8.300 nan 0.000 0.512 71 H N 1.701 120.817 119.070 0.077 0.000 3.070 71 H HA 0.022 4.578 4.556 -0.000 0.000 0.313 71 H C -0.020 175.364 175.328 0.092 0.000 0.997 71 H CA 0.502 56.611 56.048 0.102 0.000 1.438 71 H CB 0.403 30.249 29.762 0.141 0.000 1.455 71 H HN 0.202 nan 8.280 nan 0.000 0.575 72 N N 6.079 124.542 118.700 -0.395 0.000 2.518 72 N HA 0.206 4.946 4.740 -0.000 0.000 0.254 72 N C -2.199 173.076 175.510 -0.392 0.000 0.979 72 N CA -2.510 50.389 53.050 -0.252 0.000 0.930 72 N CB 1.630 40.046 38.487 -0.119 0.000 1.152 72 N HN 0.399 nan 8.380 nan 0.000 0.505 73 P HA -0.139 nan 4.420 nan 0.000 0.216 73 P C 1.332 178.646 177.300 0.024 0.000 1.150 73 P CA 0.937 64.025 63.100 -0.020 0.000 0.843 73 P CB 0.391 32.148 31.700 0.096 0.000 0.787 74 R N 0.073 120.557 120.500 -0.026 0.000 2.096 74 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 74 R C 1.607 177.912 176.300 0.009 0.000 1.127 74 R CA 2.017 58.095 56.100 -0.037 0.000 0.968 74 R CB -0.516 29.726 30.300 -0.097 0.000 0.861 74 R HN 0.227 nan 8.270 nan 0.000 0.440 75 V N -3.909 116.028 119.914 0.038 0.000 3.548 75 V HA 0.286 4.406 4.120 -0.000 0.000 0.279 75 V C -0.307 175.898 176.094 0.186 0.000 1.446 75 V CA -0.255 62.131 62.300 0.143 0.000 1.023 75 V CB 0.121 31.968 31.823 0.039 0.000 0.820 75 V HN 0.046 nan 8.190 nan 0.000 0.438 76 N N 3.871 122.585 118.700 0.023 0.000 2.501 76 N HA 0.501 5.241 4.740 -0.000 0.000 0.245 76 N C -2.933 172.517 175.510 -0.101 0.000 0.974 76 N CA -1.340 51.674 53.050 -0.059 0.000 0.941 76 N CB 1.908 40.312 38.487 -0.139 0.000 1.122 76 N HN 0.349 nan 8.380 nan 0.000 0.507 77 P HA 0.132 nan 4.420 nan 0.000 0.277 77 P C -0.313 176.840 177.300 -0.245 0.000 1.240 77 P CA -0.289 62.461 63.100 -0.583 0.000 0.798 77 P CB 1.496 32.517 31.700 -1.131 0.000 0.979 78 L N 3.014 124.073 121.223 -0.272 0.000 2.479 78 L HA 0.201 4.541 4.340 -0.000 0.000 0.249 78 L C -1.071 175.697 176.870 -0.171 0.000 1.178 78 L CA -2.001 52.724 54.840 -0.192 0.000 0.811 78 L CB -0.027 41.887 42.059 -0.242 0.000 1.187 78 L HN 0.200 nan 8.230 nan 0.000 0.480 79 P HA -0.137 nan 4.420 nan 0.000 0.220 79 P C 1.024 178.366 177.300 0.070 0.000 1.144 79 P CA 1.214 64.324 63.100 0.017 0.000 0.800 79 P CB 0.046 31.734 31.700 -0.020 0.000 0.772 80 T N -5.447 109.059 114.554 -0.079 0.000 3.086 80 T HA 0.511 4.861 4.350 -0.000 0.000 0.250 80 T C 0.850 175.342 174.700 -0.347 0.000 1.074 80 T CA 0.117 62.169 62.100 -0.080 0.000 0.988 80 T CB -0.077 68.747 68.868 -0.074 0.000 0.988 80 T HN 0.265 nan 8.240 nan 0.000 0.530 81 G N 0.318 108.533 108.800 -0.975 0.000 2.371 81 G HA2 0.107 4.067 3.960 -0.000 0.000 0.663 81 G HA3 0.107 4.067 3.960 -0.000 0.000 0.663 81 G C -1.144 173.241 174.900 -0.859 0.000 1.311 81 G CA -1.236 42.862 45.100 -1.670 0.000 0.985 81 G HN 0.242 nan 8.290 nan 0.000 0.566 82 Y N 1.106 121.075 120.300 -0.553 0.000 2.511 82 Y HA 0.361 4.911 4.550 -0.000 0.000 0.347 82 Y C 1.640 177.458 175.900 -0.137 0.000 1.257 82 Y CA 0.706 58.666 58.100 -0.232 0.000 1.469 82 Y CB 0.453 38.837 38.460 -0.127 0.000 1.353 82 Y HN 0.556 nan 8.280 nan 0.000 0.617 83 E N 1.336 121.620 120.200 0.140 0.000 2.345 83 E HA 0.160 4.510 4.350 -0.000 0.000 0.259 83 E C -0.315 176.335 176.600 0.083 0.000 1.117 83 E CA -0.980 55.479 56.400 0.099 0.000 0.913 83 E CB 0.726 30.521 29.700 0.158 0.000 1.057 83 E HN 0.391 nan 8.360 nan 0.000 0.432 84 K N 0.000 120.434 120.400 0.056 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 32.517 32.500 0.028 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543