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 1ibm_1_R DATA FIRST_RESID 16 DATA SEQUENCE PSRKAKVKAT LGEFDLRDYR NVEVLKRFLS ETGKILPRRR TGLSGKEQRI DATA SEQUENCE LAKTIKRARI LGLLPFTEKL VRK 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 16 P HA 0.000 nan 4.420 nan 0.000 0.000 16 P C 0.000 177.305 177.300 0.008 0.000 0.000 16 P CA 0.000 63.104 63.100 0.006 0.000 0.000 16 P CB 0.000 31.704 31.700 0.006 0.000 0.000 17 S N 0.091 115.796 115.700 0.008 0.000 3.402 17 S HA -0.244 4.226 4.470 -0.000 0.000 0.329 17 S C 0.548 175.154 174.600 0.009 0.000 1.194 17 S CA 0.854 59.060 58.200 0.010 0.000 0.951 17 S CB -1.743 61.467 63.200 0.016 0.000 0.975 17 S HN 0.480 nan 8.310 nan 0.000 0.574 18 R N 0.395 120.899 120.500 0.006 0.000 4.231 18 R HA 0.463 4.803 4.340 -0.000 0.000 0.250 18 R C 0.618 176.919 176.300 0.002 0.000 1.600 18 R CA -0.174 55.929 56.100 0.005 0.000 1.523 18 R CB 0.472 30.775 30.300 0.005 0.000 1.422 18 R HN 0.487 nan 8.270 nan 0.000 0.759 19 K N 0.270 120.671 120.400 0.001 0.000 2.378 19 K HA 0.487 4.807 4.320 -0.000 0.000 0.222 19 K C -0.180 176.418 176.600 -0.003 0.000 1.178 19 K CA 0.776 57.061 56.287 -0.004 0.000 0.827 19 K CB 0.610 33.105 32.500 -0.009 0.000 1.412 19 K HN 0.242 nan 8.250 nan 0.000 0.443 20 A N 0.263 123.082 122.820 -0.003 0.000 2.586 20 A HA 0.501 4.821 4.320 -0.000 0.000 0.298 20 A C -1.770 175.816 177.584 0.004 0.000 1.013 20 A CA -0.963 51.074 52.037 0.000 0.000 0.707 20 A CB 0.637 19.632 19.000 -0.008 0.000 1.276 20 A HN -0.007 nan 8.150 nan 0.000 0.414 21 K N 1.369 121.782 120.400 0.022 0.000 2.378 21 K HA 0.354 4.674 4.320 -0.000 0.000 0.288 21 K C 1.293 177.912 176.600 0.032 0.000 1.057 21 K CA 0.177 56.492 56.287 0.046 0.000 0.971 21 K CB 0.643 33.184 32.500 0.068 0.000 0.975 21 K HN 0.573 nan 8.250 nan 0.000 0.475 22 V N 3.547 123.461 119.914 0.001 0.000 2.363 22 V HA -0.373 3.747 4.120 -0.000 0.000 0.254 22 V C 2.276 178.343 176.094 -0.044 0.000 1.074 22 V CA 2.082 64.298 62.300 -0.140 0.000 1.069 22 V CB -0.442 31.126 31.823 -0.425 0.000 0.659 22 V HN 0.824 nan 8.190 nan 0.000 0.455 23 K N -0.006 120.503 120.400 0.181 0.000 2.103 23 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 23 K C 2.188 178.905 176.600 0.195 0.000 1.048 23 K CA 1.609 58.082 56.287 0.311 0.000 0.930 23 K CB -0.316 32.376 32.500 0.321 0.000 0.716 23 K HN 0.468 nan 8.250 nan 0.000 0.444 24 A N 0.620 123.504 122.820 0.107 0.000 1.851 24 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 24 A C 1.481 179.095 177.584 0.050 0.000 1.195 24 A CA 1.973 54.053 52.037 0.071 0.000 0.622 24 A CB -0.972 18.053 19.000 0.042 0.000 0.831 24 A HN 0.384 nan 8.150 nan 0.000 0.444 25 T N 0.722 115.282 114.554 0.009 0.000 4.647 25 T HA 0.448 4.798 4.350 -0.000 0.000 0.224 25 T C -0.646 174.034 174.700 -0.033 0.000 0.928 25 T CA 0.597 62.684 62.100 -0.022 0.000 0.969 25 T CB -1.006 67.826 68.868 -0.059 0.000 1.425 25 T HN 0.210 nan 8.240 nan 0.000 1.045 26 L N -0.281 120.961 121.223 0.030 0.000 3.041 26 L HA 0.716 5.056 4.340 -0.000 0.000 0.278 26 L C 0.153 177.117 176.870 0.156 0.000 1.051 26 L CA -0.569 54.306 54.840 0.059 0.000 0.957 26 L CB 0.994 43.092 42.059 0.065 0.000 1.538 26 L HN 0.382 nan 8.230 nan 0.000 0.393 27 G N -0.785 108.159 108.800 0.240 0.000 3.251 27 G HA2 0.538 4.498 3.960 -0.000 0.000 0.248 27 G HA3 0.538 4.498 3.960 -0.000 0.000 0.248 27 G C -1.190 173.880 174.900 0.282 0.000 1.320 27 G CA -0.491 44.739 45.100 0.216 0.000 0.982 27 G HN 0.438 nan 8.290 nan 0.000 0.575 28 E N 0.779 121.060 120.200 0.136 0.000 1.833 28 E HA 0.300 4.650 4.350 -0.000 0.000 0.258 28 E C -0.543 176.118 176.600 0.101 0.000 1.257 28 E CA 0.126 56.554 56.400 0.047 0.000 1.003 28 E CB -0.497 29.214 29.700 0.018 0.000 1.068 28 E HN 0.356 nan 8.360 nan 0.000 0.422 29 F N -0.799 119.166 119.950 0.025 0.000 2.507 29 F HA 0.545 5.072 4.527 -0.000 0.000 0.327 29 F C -0.066 175.742 175.800 0.013 0.000 1.068 29 F CA -1.815 56.200 58.000 0.025 0.000 0.965 29 F CB 1.188 40.220 39.000 0.053 0.000 1.192 29 F HN -0.110 nan 8.300 nan 0.000 0.476 30 D N 3.100 123.598 120.400 0.164 0.000 2.441 30 D HA 0.239 4.879 4.640 -0.000 0.000 0.221 30 D C 0.832 177.226 176.300 0.156 0.000 1.156 30 D CA -0.142 53.889 54.000 0.052 0.000 0.896 30 D CB 0.626 41.447 40.800 0.035 0.000 1.028 30 D HN 0.721 nan 8.370 nan 0.000 0.509 31 L N 2.768 124.035 121.223 0.073 0.000 2.351 31 L HA -0.116 4.224 4.340 -0.000 0.000 0.220 31 L C 2.335 179.254 176.870 0.080 0.000 1.127 31 L CA 0.843 55.764 54.840 0.135 0.000 0.786 31 L CB -0.191 41.868 42.059 -0.001 0.000 0.914 31 L HN 0.364 nan 8.230 nan 0.000 0.443 32 R N -0.325 120.207 120.500 0.053 0.000 2.240 32 R HA -0.039 4.301 4.340 -0.000 0.000 0.203 32 R C 0.251 176.594 176.300 0.072 0.000 1.011 32 R CA 0.016 56.152 56.100 0.060 0.000 1.007 32 R CB 0.132 30.453 30.300 0.036 0.000 0.911 32 R HN 0.153 nan 8.270 nan 0.000 0.468 33 D N 0.140 120.557 120.400 0.030 0.000 2.338 33 D HA -0.087 4.553 4.640 -0.000 0.000 0.255 33 D C 0.172 176.444 176.300 -0.047 0.000 1.237 33 D CA -0.099 53.850 54.000 -0.084 0.000 0.883 33 D CB 0.544 41.305 40.800 -0.064 0.000 1.087 33 D HN 0.224 nan 8.370 nan 0.000 0.485 34 Y N 1.956 122.270 120.300 0.024 0.000 2.493 34 Y HA 0.378 4.928 4.550 -0.000 0.000 0.275 34 Y C 1.043 176.952 175.900 0.014 0.000 1.183 34 Y CA -0.289 57.819 58.100 0.014 0.000 1.258 34 Y CB 0.069 38.532 38.460 0.005 0.000 1.108 34 Y HN 0.250 nan 8.280 nan 0.000 0.521 35 R N 0.171 120.578 120.500 -0.155 0.000 2.419 35 R HA 0.104 4.444 4.340 -0.000 0.000 0.235 35 R C 0.473 176.757 176.300 -0.028 0.000 0.899 35 R CA 0.059 56.129 56.100 -0.049 0.000 1.048 35 R CB 0.074 30.288 30.300 -0.144 0.000 1.182 35 R HN 0.327 nan 8.270 nan 0.000 0.544 36 N N 1.846 120.525 118.700 -0.036 0.000 3.105 36 N HA -0.026 4.714 4.740 -0.000 0.000 0.309 36 N C 0.982 176.492 175.510 0.000 0.000 1.291 36 N CA -0.363 52.679 53.050 -0.015 0.000 1.153 36 N CB 0.258 38.743 38.487 -0.002 0.000 1.447 36 N HN -0.059 nan 8.380 nan 0.000 0.555 37 V N 1.367 121.286 119.914 0.008 0.000 2.233 37 V HA -0.423 3.697 4.120 -0.000 0.000 0.256 37 V C 2.507 178.595 176.094 -0.010 0.000 1.069 37 V CA 2.295 64.601 62.300 0.010 0.000 1.054 37 V CB -0.787 31.043 31.823 0.012 0.000 0.664 37 V HN 0.702 nan 8.190 nan 0.000 0.453 38 E N 0.144 120.332 120.200 -0.019 0.000 2.236 38 E HA -0.277 4.073 4.350 -0.000 0.000 0.205 38 E C 2.184 178.744 176.600 -0.068 0.000 1.028 38 E CA 2.164 58.541 56.400 -0.038 0.000 0.827 38 E CB -0.962 28.719 29.700 -0.032 0.000 0.735 38 E HN 0.546 nan 8.360 nan 0.000 0.470 39 V N 0.650 120.522 119.914 -0.071 0.000 2.795 39 V HA -0.024 4.096 4.120 -0.000 0.000 0.243 39 V C 2.346 178.385 176.094 -0.091 0.000 1.069 39 V CA 0.413 62.632 62.300 -0.136 0.000 1.089 39 V CB -0.107 31.611 31.823 -0.175 0.000 0.756 39 V HN 0.172 nan 8.190 nan 0.000 0.471 40 L N 0.155 121.387 121.223 0.014 0.000 1.994 40 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 40 L C 2.546 179.469 176.870 0.087 0.000 1.071 40 L CA 2.271 57.192 54.840 0.135 0.000 0.745 40 L CB -0.974 41.139 42.059 0.090 0.000 0.892 40 L HN 0.273 nan 8.230 nan 0.000 0.431 41 K N 0.146 120.549 120.400 0.005 0.000 2.374 41 K HA -0.228 4.092 4.320 -0.000 0.000 0.202 41 K C 2.240 178.791 176.600 -0.082 0.000 1.044 41 K CA 1.157 57.429 56.287 -0.024 0.000 0.933 41 K CB 0.062 32.541 32.500 -0.034 0.000 0.745 41 K HN 0.195 nan 8.250 nan 0.000 0.474 42 R N -0.441 119.951 120.500 -0.181 0.000 2.090 42 R HA -0.084 4.256 4.340 -0.000 0.000 0.228 42 R C 1.764 177.794 176.300 -0.450 0.000 1.110 42 R CA 1.139 57.011 56.100 -0.380 0.000 0.973 42 R CB -0.439 29.482 30.300 -0.631 0.000 0.869 42 R HN 0.261 nan 8.270 nan 0.000 0.440 43 F N 0.400 120.308 119.950 -0.069 0.000 2.811 43 F HA 0.171 4.698 4.527 0.000 0.000 0.301 43 F C 0.884 176.664 175.800 -0.032 0.000 1.151 43 F CA 0.023 57.997 58.000 -0.044 0.000 1.412 43 F CB 0.046 39.024 39.000 -0.037 0.000 1.113 43 F HN -0.196 nan 8.300 nan 0.000 0.579 44 L N -0.161 121.100 121.223 0.063 0.000 2.322 44 L HA 0.329 4.669 4.340 -0.000 0.000 0.279 44 L C 0.955 177.829 176.870 0.008 0.000 1.036 44 L CA -0.752 54.112 54.840 0.039 0.000 0.807 44 L CB 1.518 43.590 42.059 0.022 0.000 1.226 44 L HN 0.072 nan 8.230 nan 0.000 0.433 45 S N 1.314 117.022 115.700 0.014 0.000 2.502 45 S HA 0.091 4.561 4.470 -0.000 0.000 0.251 45 S C 0.349 174.949 174.600 -0.000 0.000 1.254 45 S CA -0.427 57.776 58.200 0.004 0.000 0.989 45 S CB 0.173 63.380 63.200 0.012 0.000 1.015 45 S HN 0.549 nan 8.310 nan 0.000 0.529 46 E N 1.121 121.322 120.200 0.001 0.000 2.422 46 E HA 0.440 4.790 4.350 -0.000 0.000 0.267 46 E C -0.712 175.894 176.600 0.010 0.000 1.466 46 E CA 0.003 56.404 56.400 0.001 0.000 1.767 46 E CB -0.490 29.209 29.700 -0.001 0.000 1.471 46 E HN 0.576 nan 8.360 nan 0.000 0.446 47 T N -1.975 112.588 114.554 0.015 0.000 2.774 47 T HA 0.317 4.667 4.350 -0.000 0.000 0.325 47 T C 0.520 175.236 174.700 0.028 0.000 1.753 47 T CA -0.653 61.462 62.100 0.025 0.000 1.024 47 T CB 1.062 69.946 68.868 0.026 0.000 1.628 47 T HN 0.080 nan 8.240 nan 0.000 0.497 48 G N 1.424 110.250 108.800 0.042 0.000 3.356 48 G HA2 0.237 4.197 3.960 -0.000 0.000 0.239 48 G HA3 0.237 4.197 3.960 -0.000 0.000 0.239 48 G C -0.069 174.842 174.900 0.018 0.000 1.252 48 G CA 0.166 45.287 45.100 0.035 0.000 1.611 48 G HN 0.417 nan 8.290 nan 0.000 0.580 49 K N 0.739 121.151 120.400 0.020 0.000 2.293 49 K HA 0.326 4.646 4.320 -0.000 0.000 0.267 49 K C -0.006 176.607 176.600 0.023 0.000 1.010 49 K CA -0.668 55.631 56.287 0.019 0.000 0.875 49 K CB 2.075 34.589 32.500 0.023 0.000 1.106 49 K HN 0.120 nan 8.250 nan 0.000 0.450 50 I N 5.049 125.629 120.570 0.017 0.000 2.664 50 I HA -0.079 4.091 4.170 -0.000 0.000 0.284 50 I C 0.455 176.602 176.117 0.051 0.000 1.154 50 I CA -0.006 61.315 61.300 0.036 0.000 1.402 50 I CB -0.005 38.001 38.000 0.010 0.000 1.395 50 I HN 0.387 nan 8.210 nan 0.000 0.545 51 L N 8.790 130.065 121.223 0.087 0.000 2.483 51 L HA 0.097 4.437 4.340 -0.000 0.000 0.275 51 L C -1.897 175.021 176.870 0.080 0.000 1.220 51 L CA -1.131 53.761 54.840 0.086 0.000 0.833 51 L CB -0.234 41.894 42.059 0.114 0.000 1.102 51 L HN 0.375 nan 8.230 nan 0.000 0.490 52 P HA 0.142 nan 4.420 nan 0.000 0.275 52 P C 0.050 177.386 177.300 0.060 0.000 1.270 52 P CA -0.403 62.725 63.100 0.047 0.000 0.791 52 P CB 0.494 32.216 31.700 0.036 0.000 1.089 53 R N 0.366 120.893 120.500 0.044 0.000 2.200 53 R HA -0.021 4.319 4.340 -0.000 0.000 0.208 53 R C 1.796 178.128 176.300 0.054 0.000 1.033 53 R CA 0.717 56.847 56.100 0.050 0.000 1.000 53 R CB -0.248 30.071 30.300 0.030 0.000 0.906 53 R HN 0.508 nan 8.270 nan 0.000 0.462 54 R N 0.248 120.773 120.500 0.042 0.000 2.357 54 R HA 0.063 4.403 4.340 -0.000 0.000 0.202 54 R C 1.195 177.520 176.300 0.043 0.000 1.047 54 R CA 0.623 56.745 56.100 0.037 0.000 1.034 54 R CB 0.086 30.402 30.300 0.027 0.000 0.875 54 R HN -0.001 nan 8.270 nan 0.000 0.473 55 R N -0.255 120.281 120.500 0.061 0.000 2.716 55 R HA 0.040 4.380 4.340 -0.000 0.000 0.186 55 R C 2.048 178.411 176.300 0.105 0.000 0.830 55 R CA 1.393 57.530 56.100 0.063 0.000 1.059 55 R CB -0.176 30.155 30.300 0.053 0.000 1.531 55 R HN 0.344 nan 8.270 nan 0.000 0.633 56 T N -1.679 112.978 114.554 0.172 0.000 2.809 56 T HA 0.077 4.427 4.350 -0.000 0.000 0.260 56 T C 1.233 176.080 174.700 0.244 0.000 1.039 56 T CA 1.268 63.566 62.100 0.331 0.000 1.141 56 T CB -0.203 68.888 68.868 0.373 0.000 0.869 56 T HN 0.396 nan 8.240 nan 0.000 0.437 57 G N 1.811 110.698 108.800 0.145 0.000 2.401 57 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.283 57 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.283 57 G C -0.356 174.603 174.900 0.098 0.000 1.117 57 G CA 0.138 45.301 45.100 0.105 0.000 1.051 57 G HN 0.859 nan 8.290 nan 0.000 0.510 58 L N -0.840 120.422 121.223 0.065 0.000 2.283 58 L HA 0.867 5.207 4.340 -0.000 0.000 0.259 58 L C 1.047 177.922 176.870 0.008 0.000 1.027 58 L CA -0.875 53.985 54.840 0.032 0.000 0.828 58 L CB 1.579 43.638 42.059 -0.000 0.000 1.380 58 L HN 0.459 nan 8.230 nan 0.000 0.425 59 S N -0.525 115.170 115.700 -0.008 0.000 2.579 59 S HA 0.144 4.614 4.470 -0.000 0.000 0.275 59 S C 1.253 175.844 174.600 -0.016 0.000 1.345 59 S CA -0.038 58.155 58.200 -0.011 0.000 1.031 59 S CB 1.159 64.348 63.200 -0.019 0.000 0.892 59 S HN 0.866 nan 8.310 nan 0.000 0.529 60 G N 1.342 110.135 108.800 -0.012 0.000 2.475 60 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.220 60 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.220 60 G C 1.276 176.163 174.900 -0.021 0.000 1.125 60 G CA 1.161 46.252 45.100 -0.014 0.000 0.755 60 G HN 0.831 nan 8.290 nan 0.000 0.565 61 K N 0.377 120.763 120.400 -0.023 0.000 2.031 61 K HA -0.037 4.283 4.320 -0.000 0.000 0.205 61 K C 2.428 179.004 176.600 -0.039 0.000 1.049 61 K CA 1.337 57.606 56.287 -0.028 0.000 0.939 61 K CB -0.155 32.329 32.500 -0.027 0.000 0.717 61 K HN 0.415 nan 8.250 nan 0.000 0.438 62 E N 0.322 120.494 120.200 -0.046 0.000 2.031 62 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 62 E C 2.172 178.726 176.600 -0.076 0.000 0.994 62 E CA 1.346 57.707 56.400 -0.065 0.000 0.800 62 E CB -0.095 29.565 29.700 -0.067 0.000 0.752 62 E HN 0.280 nan 8.360 nan 0.000 0.447 63 Q N 1.548 121.309 119.800 -0.066 0.000 2.135 63 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 63 Q C 2.021 177.981 176.000 -0.067 0.000 0.981 63 Q CA 1.678 57.435 55.803 -0.077 0.000 0.856 63 Q CB -0.124 28.589 28.738 -0.042 0.000 0.902 63 Q HN 0.094 nan 8.270 nan 0.000 0.425 64 R N -0.442 120.030 120.500 -0.047 0.000 2.096 64 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 64 R C 2.095 178.370 176.300 -0.041 0.000 1.127 64 R CA 1.653 57.731 56.100 -0.038 0.000 0.968 64 R CB -0.262 30.021 30.300 -0.028 0.000 0.861 64 R HN 0.432 nan 8.270 nan 0.000 0.440 65 I N 0.511 121.053 120.570 -0.046 0.000 2.233 65 I HA -0.262 3.908 4.170 -0.000 0.000 0.243 65 I C 2.394 178.483 176.117 -0.047 0.000 1.093 65 I CA 0.650 61.926 61.300 -0.039 0.000 1.380 65 I CB -0.375 37.603 38.000 -0.037 0.000 1.067 65 I HN 0.208 nan 8.210 nan 0.000 0.413 66 L N 1.527 122.699 121.223 -0.086 0.000 1.951 66 L HA -0.294 4.046 4.340 -0.000 0.000 0.222 66 L C 2.761 179.582 176.870 -0.082 0.000 1.078 66 L CA 2.459 57.225 54.840 -0.124 0.000 0.778 66 L CB -0.650 41.240 42.059 -0.281 0.000 0.893 66 L HN 0.238 nan 8.230 nan 0.000 0.436 67 A N -0.466 122.306 122.820 -0.080 0.000 1.909 67 A HA -0.407 3.913 4.320 -0.000 0.000 0.221 67 A C 2.332 179.889 177.584 -0.046 0.000 1.223 67 A CA 2.760 54.764 52.037 -0.055 0.000 0.658 67 A CB -0.958 18.016 19.000 -0.044 0.000 0.831 67 A HN 0.569 nan 8.150 nan 0.000 0.462 68 K N -0.958 119.419 120.400 -0.038 0.000 2.032 68 K HA -0.100 4.220 4.320 -0.000 0.000 0.209 68 K C 2.094 178.679 176.600 -0.025 0.000 1.048 68 K CA 2.310 58.579 56.287 -0.031 0.000 0.927 68 K CB -0.980 31.507 32.500 -0.021 0.000 0.712 68 K HN 0.464 nan 8.250 nan 0.000 0.441 69 T N 1.292 115.844 114.554 -0.003 0.000 2.595 69 T HA -0.145 4.205 4.350 -0.000 0.000 0.264 69 T C 1.830 176.544 174.700 0.025 0.000 1.058 69 T CA 1.964 64.090 62.100 0.043 0.000 1.166 69 T CB -0.368 68.541 68.868 0.069 0.000 0.863 69 T HN 0.188 nan 8.240 nan 0.000 0.415 70 I N 0.918 121.487 120.570 -0.003 0.000 2.113 70 I HA -0.337 3.833 4.170 -0.000 0.000 0.242 70 I C 2.560 178.625 176.117 -0.087 0.000 1.057 70 I CA 1.726 63.010 61.300 -0.027 0.000 1.314 70 I CB -0.436 37.540 38.000 -0.040 0.000 1.022 70 I HN 0.268 nan 8.210 nan 0.000 0.408 71 K N 0.228 120.562 120.400 -0.110 0.000 2.173 71 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 71 K C 2.227 178.742 176.600 -0.141 0.000 1.046 71 K CA 1.478 57.666 56.287 -0.164 0.000 0.929 71 K CB -0.216 32.217 32.500 -0.112 0.000 0.720 71 K HN 0.339 nan 8.250 nan 0.000 0.453 72 R N 0.139 120.579 120.500 -0.101 0.000 2.075 72 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 72 R C 2.429 178.679 176.300 -0.082 0.000 1.126 72 R CA 1.195 57.215 56.100 -0.133 0.000 0.963 72 R CB -0.350 29.812 30.300 -0.230 0.000 0.858 72 R HN 0.191 nan 8.270 nan 0.000 0.435 73 A N 1.368 124.180 122.820 -0.013 0.000 1.940 73 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 73 A C 2.074 179.657 177.584 -0.002 0.000 1.176 73 A CA 1.346 53.408 52.037 0.041 0.000 0.631 73 A CB -0.402 18.629 19.000 0.051 0.000 0.814 73 A HN 0.238 nan 8.150 nan 0.000 0.446 74 R N -0.552 119.880 120.500 -0.113 0.000 2.080 74 R HA -0.101 4.239 4.340 -0.000 0.000 0.236 74 R C 2.087 178.476 176.300 0.148 0.000 1.137 74 R CA 1.756 57.746 56.100 -0.182 0.000 0.943 74 R CB -0.590 29.148 30.300 -0.937 0.000 0.846 74 R HN 0.563 nan 8.270 nan 0.000 0.431 75 I N 1.117 121.753 120.570 0.111 0.000 2.127 75 I HA -0.323 3.847 4.170 -0.000 0.000 0.241 75 I C 2.375 178.556 176.117 0.105 0.000 1.075 75 I CA 1.419 62.816 61.300 0.161 0.000 1.334 75 I CB -0.358 37.682 38.000 0.066 0.000 1.040 75 I HN 0.215 nan 8.210 nan 0.000 0.405 76 L N 0.429 121.686 121.223 0.057 0.000 2.261 76 L HA -0.173 4.167 4.340 -0.000 0.000 0.216 76 L C 1.636 178.556 176.870 0.083 0.000 1.114 76 L CA 1.255 56.132 54.840 0.061 0.000 0.777 76 L CB -0.879 41.226 42.059 0.077 0.000 0.910 76 L HN 0.660 nan 8.230 nan 0.000 0.440 77 G N -0.919 107.945 108.800 0.108 0.000 2.131 77 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.223 77 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.223 77 G C 0.679 175.633 174.900 0.090 0.000 0.990 77 G CA 0.301 45.469 45.100 0.115 0.000 0.671 77 G HN 0.325 nan 8.290 nan 0.000 0.521 78 L N -1.100 120.170 121.223 0.080 0.000 2.298 78 L HA 0.457 4.797 4.340 -0.000 0.000 0.209 78 L C 1.380 178.281 176.870 0.052 0.000 1.084 78 L CA 0.527 55.405 54.840 0.064 0.000 0.816 78 L CB 0.039 42.140 42.059 0.069 0.000 0.967 78 L HN 0.193 nan 8.230 nan 0.000 0.460 79 L N 0.758 122.008 121.223 0.044 0.000 2.346 79 L HA 0.459 4.799 4.340 -0.000 0.000 0.274 79 L C -2.168 174.722 176.870 0.033 0.000 1.007 79 L CA -1.941 52.910 54.840 0.019 0.000 0.818 79 L CB 2.443 44.491 42.059 -0.019 0.000 1.284 79 L HN -0.227 nan 8.230 nan 0.000 0.424 80 P HA 0.103 nan 4.420 nan 0.000 0.275 80 P C -0.216 177.150 177.300 0.109 0.000 1.270 80 P CA 0.003 63.191 63.100 0.146 0.000 0.791 80 P CB 0.931 32.691 31.700 0.099 0.000 1.089 81 F N -1.956 118.002 119.950 0.012 0.000 2.711 81 F HA 0.258 4.785 4.527 -0.000 0.000 0.296 81 F C 1.120 176.927 175.800 0.011 0.000 1.096 81 F CA 0.544 58.551 58.000 0.012 0.000 1.280 81 F CB 0.441 39.446 39.000 0.008 0.000 1.060 81 F HN 0.257 nan 8.300 nan 0.000 0.608 82 T N 0.305 114.979 114.554 0.200 0.000 3.802 82 T HA 0.235 4.585 4.350 -0.000 0.000 0.397 82 T C -1.281 173.466 174.700 0.079 0.000 1.404 82 T CA -0.586 61.580 62.100 0.111 0.000 1.151 82 T CB 0.716 69.645 68.868 0.102 0.000 1.329 82 T HN 0.054 nan 8.240 nan 0.000 0.474 83 E N 2.390 122.622 120.200 0.053 0.000 2.232 83 E HA 0.485 4.835 4.350 -0.000 0.000 0.265 83 E C -0.373 176.244 176.600 0.028 0.000 1.001 83 E CA -1.140 55.283 56.400 0.038 0.000 0.870 83 E CB 1.445 31.163 29.700 0.029 0.000 1.175 83 E HN 0.390 nan 8.360 nan 0.000 0.407 84 K N 1.258 121.671 120.400 0.021 0.000 2.298 84 K HA 0.148 4.468 4.320 -0.000 0.000 0.280 84 K C -0.527 176.080 176.600 0.013 0.000 1.032 84 K CA -0.506 55.791 56.287 0.016 0.000 0.958 84 K CB 0.550 33.057 32.500 0.012 0.000 0.978 84 K HN 0.198 nan 8.250 nan 0.000 0.472 85 L N 4.810 126.040 121.223 0.011 0.000 2.325 85 L HA 0.135 4.475 4.340 -0.000 0.000 0.284 85 L C -0.608 176.266 176.870 0.006 0.000 1.089 85 L CA -0.075 54.770 54.840 0.008 0.000 0.836 85 L CB 0.767 42.831 42.059 0.009 0.000 1.184 85 L HN 0.282 nan 8.230 nan 0.000 0.444 86 V N 6.942 126.858 119.914 0.004 0.000 2.953 86 V HA 0.643 4.763 4.120 -0.000 0.000 0.304 86 V C 0.621 176.716 176.094 0.002 0.000 1.073 86 V CA -0.460 61.841 62.300 0.003 0.000 1.064 86 V CB 1.233 33.057 31.823 0.002 0.000 1.047 86 V HN 1.012 nan 8.190 nan 0.000 0.478 87 R N 0.733 121.233 120.500 0.001 0.000 4.052 87 R HA -0.160 4.180 4.340 -0.000 0.000 0.148 87 R C 0.568 176.869 176.300 0.001 0.000 0.334 87 R CA 0.820 56.920 56.100 0.001 0.000 0.718 87 R CB -1.781 28.519 30.300 0.000 0.000 0.968 87 R HN 0.948 nan 8.270 nan 0.000 0.570 88 K N 0.000 120.401 120.400 0.002 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.288 56.287 0.002 0.000 0.838 88 K CB 0.000 32.502 32.500 0.003 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543