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 1y9b_1_A DATA FIRST_RESID 3 DATA SEQUENCE TTLPRITARV DVDTQDLLAK AAALAGXSSI NSFVLNAAIE KAKQVIEREQ DATA SEQUENCE ALKLSQADAV LLXEALDNPA VVNAKLKLAS E 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.700 174.700 0.001 0.000 1.109 3 T CA 0.000 62.101 62.100 0.001 0.000 1.349 3 T CB 0.000 68.869 68.868 0.001 0.000 0.612 4 T N 2.764 117.318 114.554 0.000 0.000 2.746 4 T HA 0.194 4.544 4.350 0.001 0.000 0.267 4 T C 0.849 175.549 174.700 -0.000 0.000 1.039 4 T CA 0.802 62.902 62.100 -0.000 0.000 1.142 4 T CB -0.229 68.638 68.868 -0.000 0.000 0.866 4 T HN 0.434 nan 8.240 nan 0.000 0.444 5 L N 1.684 122.907 121.223 -0.000 0.000 2.421 5 L HA 0.363 4.703 4.340 0.001 0.000 0.263 5 L C -2.168 174.702 176.870 -0.000 0.000 1.122 5 L CA -2.399 52.441 54.840 -0.001 0.000 0.804 5 L CB -0.042 42.016 42.059 -0.001 0.000 1.150 5 L HN -0.017 nan 8.230 nan 0.000 0.457 6 P HA 0.161 nan 4.420 nan 0.000 0.268 6 P C -0.884 176.417 177.300 0.001 0.000 1.204 6 P CA -0.282 62.819 63.100 0.001 0.000 0.768 6 P CB 0.420 32.120 31.700 0.001 0.000 0.842 7 R N 2.152 122.653 120.500 0.002 0.000 2.643 7 R HA 0.237 4.578 4.340 0.001 0.000 0.270 7 R C 0.425 176.727 176.300 0.003 0.000 1.061 7 R CA -0.329 55.773 56.100 0.002 0.000 1.107 7 R CB -0.050 30.253 30.300 0.004 0.000 0.999 7 R HN 0.453 nan 8.270 nan 0.000 0.460 8 I N 0.821 121.393 120.570 0.003 0.000 2.588 8 I HA 0.058 4.228 4.170 0.001 0.000 0.283 8 I C 0.657 176.779 176.117 0.007 0.000 1.119 8 I CA 0.787 62.089 61.300 0.004 0.000 1.419 8 I CB 0.954 38.956 38.000 0.003 0.000 1.394 8 I HN 0.517 nan 8.210 nan 0.000 0.562 9 T N 4.946 119.505 114.554 0.008 0.000 3.295 9 T HA 0.733 5.084 4.350 0.001 0.000 0.331 9 T C -1.429 173.277 174.700 0.010 0.000 1.142 9 T CA -0.458 61.648 62.100 0.009 0.000 1.078 9 T CB 1.002 69.875 68.868 0.008 0.000 1.150 9 T HN 0.797 nan 8.240 nan 0.000 0.465 10 A N 4.174 127.002 122.820 0.013 0.000 2.515 10 A HA 0.867 5.188 4.320 0.001 0.000 0.298 10 A C -0.370 177.222 177.584 0.013 0.000 1.059 10 A CA -1.121 50.924 52.037 0.013 0.000 0.698 10 A CB 1.463 20.472 19.000 0.015 0.000 1.289 10 A HN 1.094 nan 8.150 nan 0.000 0.404 11 R N 0.442 120.949 120.500 0.011 0.000 2.441 11 R HA 0.642 4.982 4.340 0.001 0.000 0.284 11 R C -0.422 175.885 176.300 0.011 0.000 1.070 11 R CA -0.309 55.797 56.100 0.010 0.000 1.047 11 R CB 0.778 31.083 30.300 0.007 0.000 1.016 11 R HN 0.936 nan 8.270 nan 0.000 0.477 12 V N -0.679 119.241 119.914 0.011 0.000 2.769 12 V HA 0.410 4.531 4.120 0.001 0.000 0.312 12 V C -0.577 175.521 176.094 0.007 0.000 1.061 12 V CA -1.272 61.035 62.300 0.011 0.000 0.931 12 V CB 1.665 33.497 31.823 0.014 0.000 1.010 12 V HN 0.983 nan 8.190 nan 0.000 0.433 13 D N 2.061 122.465 120.400 0.006 0.000 2.411 13 D HA 0.226 4.867 4.640 0.001 0.000 0.251 13 D C 1.056 177.356 176.300 0.000 0.000 1.201 13 D CA 0.038 54.040 54.000 0.003 0.000 0.996 13 D CB 1.472 42.273 40.800 0.002 0.000 1.101 13 D HN 0.352 nan 8.370 nan 0.000 0.504 14 V N 0.382 120.294 119.914 -0.002 0.000 2.407 14 V HA -0.256 3.864 4.120 0.001 0.000 0.248 14 V C 1.171 177.260 176.094 -0.008 0.000 1.055 14 V CA 2.313 64.610 62.300 -0.005 0.000 1.049 14 V CB -0.683 31.137 31.823 -0.005 0.000 0.662 14 V HN 0.493 nan 8.190 nan 0.000 0.455 15 D N -0.482 119.914 120.400 -0.006 0.000 2.117 15 D HA -0.141 4.500 4.640 0.001 0.000 0.197 15 D C 2.268 178.563 176.300 -0.009 0.000 0.987 15 D CA 1.965 55.961 54.000 -0.008 0.000 0.829 15 D CB -0.489 40.309 40.800 -0.004 0.000 0.961 15 D HN 0.459 nan 8.370 nan 0.000 0.460 16 T N 0.162 114.714 114.554 -0.003 0.000 2.737 16 T HA -0.158 4.193 4.350 0.001 0.000 0.265 16 T C 1.817 176.513 174.700 -0.007 0.000 1.038 16 T CA 1.021 63.121 62.100 0.000 0.000 1.144 16 T CB -0.204 68.670 68.868 0.010 0.000 0.866 16 T HN 0.189 nan 8.240 nan 0.000 0.434 17 Q N 0.585 120.380 119.800 -0.008 0.000 2.112 17 Q HA -0.218 4.123 4.340 0.001 0.000 0.206 17 Q C 1.623 177.601 176.000 -0.036 0.000 0.987 17 Q CA 1.851 57.644 55.803 -0.016 0.000 0.858 17 Q CB -0.134 28.598 28.738 -0.010 0.000 0.905 17 Q HN 0.396 nan 8.270 nan 0.000 0.420 18 D N 0.263 120.643 120.400 -0.034 0.000 2.149 18 D HA -0.125 4.516 4.640 0.001 0.000 0.201 18 D C 1.866 178.128 176.300 -0.064 0.000 0.972 18 D CA 0.492 54.465 54.000 -0.044 0.000 0.835 18 D CB -0.198 40.583 40.800 -0.032 0.000 0.966 18 D HN 0.202 nan 8.370 nan 0.000 0.476 19 L N 0.469 121.658 121.223 -0.055 0.000 2.012 19 L HA -0.160 4.181 4.340 0.001 0.000 0.210 19 L C 2.115 178.903 176.870 -0.137 0.000 1.073 19 L CA 1.497 56.295 54.840 -0.070 0.000 0.748 19 L CB -0.321 41.717 42.059 -0.035 0.000 0.891 19 L HN 0.024 nan 8.230 nan 0.000 0.431 20 L N -1.115 120.026 121.223 -0.136 0.000 2.156 20 L HA -0.105 4.236 4.340 0.001 0.000 0.208 20 L C 2.650 179.310 176.870 -0.351 0.000 1.095 20 L CA 0.874 55.558 54.840 -0.260 0.000 0.770 20 L CB -0.959 41.053 42.059 -0.079 0.000 0.914 20 L HN 0.355 nan 8.230 nan 0.000 0.439 21 A N 0.627 123.332 122.820 -0.191 0.000 1.873 21 A HA -0.245 4.076 4.320 0.001 0.000 0.215 21 A C 2.405 179.886 177.584 -0.172 0.000 1.186 21 A CA 1.946 53.891 52.037 -0.154 0.000 0.616 21 A CB -0.431 18.517 19.000 -0.086 0.000 0.823 21 A HN 0.326 nan 8.150 nan 0.000 0.442 22 K N -0.204 120.104 120.400 -0.153 0.000 2.032 22 K HA -0.117 4.204 4.320 0.001 0.000 0.209 22 K C 2.089 178.578 176.600 -0.185 0.000 1.048 22 K CA 1.479 57.685 56.287 -0.134 0.000 0.927 22 K CB -0.372 32.071 32.500 -0.095 0.000 0.712 22 K HN 0.339 nan 8.250 nan 0.000 0.441 23 A N 0.887 123.526 122.820 -0.303 0.000 1.933 23 A HA -0.069 4.252 4.320 0.001 0.000 0.218 23 A C 2.340 179.626 177.584 -0.497 0.000 1.175 23 A CA 1.775 53.568 52.037 -0.408 0.000 0.628 23 A CB -0.845 17.802 19.000 -0.589 0.000 0.814 23 A HN 0.510 nan 8.150 nan 0.000 0.444 24 A N -0.049 122.395 122.820 -0.627 0.000 1.902 24 A HA 0.134 4.455 4.320 0.001 0.000 0.217 24 A C 2.509 180.031 177.584 -0.103 0.000 1.181 24 A CA 2.162 54.010 52.037 -0.316 0.000 0.623 24 A CB -1.020 17.850 19.000 -0.217 0.000 0.818 24 A HN 1.035 nan 8.150 nan 0.000 0.443 25 A N -0.267 122.487 122.820 -0.110 0.000 1.877 25 A HA -0.049 4.271 4.320 0.001 0.000 0.216 25 A C 2.162 179.726 177.584 -0.033 0.000 1.186 25 A CA 1.518 53.522 52.037 -0.055 0.000 0.620 25 A CB -0.672 18.295 19.000 -0.056 0.000 0.822 25 A HN 0.466 nan 8.150 nan 0.000 0.443 26 L N -0.833 120.364 121.223 -0.044 0.000 2.131 26 L HA -0.178 4.163 4.340 0.001 0.000 0.210 26 L C 2.742 179.623 176.870 0.018 0.000 1.092 26 L CA 1.016 55.847 54.840 -0.014 0.000 0.759 26 L CB -0.323 41.725 42.059 -0.018 0.000 0.903 26 L HN 0.435 nan 8.230 nan 0.000 0.435 27 A N -0.369 122.475 122.820 0.040 0.000 2.238 27 A HA 0.384 4.705 4.320 0.001 0.000 0.208 27 A C 1.277 178.903 177.584 0.070 0.000 1.177 27 A CA 0.614 52.707 52.037 0.094 0.000 0.804 27 A CB -0.643 18.487 19.000 0.216 0.000 0.823 27 A HN 0.457 nan 8.150 nan 0.000 0.482 31 S N 0.566 116.290 115.700 0.039 0.000 2.599 31 S HA 0.754 5.225 4.470 0.001 0.000 0.287 31 S C 0.793 175.436 174.600 0.072 0.000 1.105 31 S CA -0.727 57.497 58.200 0.040 0.000 0.899 31 S CB 0.966 64.188 63.200 0.035 0.000 1.100 31 S HN 0.227 nan 8.310 nan 0.000 0.482 32 I N 1.365 121.968 120.570 0.054 0.000 2.226 32 I HA -0.179 3.992 4.170 0.001 0.000 0.245 32 I C 2.009 178.213 176.117 0.144 0.000 1.100 32 I CA 0.986 62.339 61.300 0.088 0.000 1.374 32 I CB -0.493 37.531 38.000 0.040 0.000 1.057 32 I HN 0.640 nan 8.210 nan 0.000 0.413 33 N N 0.344 119.097 118.700 0.089 0.000 2.166 33 N HA -0.134 4.607 4.740 0.001 0.000 0.186 33 N C 2.027 177.579 175.510 0.071 0.000 1.019 33 N CA 1.168 54.261 53.050 0.071 0.000 0.856 33 N CB -0.297 38.216 38.487 0.043 0.000 0.993 33 N HN 0.181 nan 8.380 nan 0.000 0.426 34 S N 0.443 116.191 115.700 0.080 0.000 2.356 34 S HA -0.073 4.398 4.470 0.001 0.000 0.223 34 S C 1.660 176.307 174.600 0.079 0.000 1.032 34 S CA 0.603 58.844 58.200 0.069 0.000 1.005 34 S CB -0.315 62.929 63.200 0.072 0.000 0.867 34 S HN 0.374 nan 8.310 nan 0.000 0.449 35 F N 2.203 122.153 119.950 -0.000 0.000 2.095 35 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 35 F C 2.095 177.895 175.800 -0.000 0.000 1.104 35 F CA 1.256 59.256 58.000 -0.000 0.000 1.232 35 F CB -0.638 38.361 39.000 -0.000 0.000 0.987 35 F HN -0.029 nan 8.300 nan 0.000 0.475 36 V N 0.538 120.506 119.914 0.091 0.000 2.255 36 V HA -0.303 3.818 4.120 0.001 0.000 0.247 36 V C 2.375 178.416 176.094 -0.089 0.000 1.051 36 V CA 2.005 64.311 62.300 0.010 0.000 1.018 36 V CB -0.921 30.962 31.823 0.099 0.000 0.641 36 V HN 0.465 nan 8.190 nan 0.000 0.445 37 L N 0.808 122.000 121.223 -0.051 0.000 2.046 37 L HA -0.169 4.172 4.340 0.001 0.000 0.208 37 L C 2.275 179.088 176.870 -0.094 0.000 1.077 37 L CA 2.205 57.012 54.840 -0.055 0.000 0.747 37 L CB -1.067 40.976 42.059 -0.026 0.000 0.896 37 L HN 0.430 nan 8.230 nan 0.000 0.432 38 N N -0.267 118.356 118.700 -0.128 0.000 2.188 38 N HA -0.185 4.556 4.740 0.001 0.000 0.184 38 N C 1.788 177.168 175.510 -0.217 0.000 1.018 38 N CA 1.305 54.266 53.050 -0.150 0.000 0.858 38 N CB 0.061 38.465 38.487 -0.138 0.000 0.989 38 N HN 0.483 nan 8.380 nan 0.000 0.426 39 A N 1.133 123.732 122.820 -0.368 0.000 1.883 39 A HA -0.067 4.254 4.320 0.001 0.000 0.217 39 A C 2.460 179.934 177.584 -0.183 0.000 1.186 39 A CA 2.166 53.986 52.037 -0.361 0.000 0.624 39 A CB -1.106 17.568 19.000 -0.543 0.000 0.822 39 A HN 0.484 nan 8.150 nan 0.000 0.444 40 A N -0.322 122.415 122.820 -0.139 0.000 1.902 40 A HA -0.072 4.249 4.320 0.001 0.000 0.217 40 A C 2.142 179.687 177.584 -0.066 0.000 1.181 40 A CA 1.545 53.534 52.037 -0.079 0.000 0.623 40 A CB -0.614 18.353 19.000 -0.056 0.000 0.818 40 A HN 0.504 nan 8.150 nan 0.000 0.443 41 I N -0.124 120.404 120.570 -0.070 0.000 2.226 41 I HA -0.217 3.954 4.170 0.001 0.000 0.245 41 I C 2.334 178.420 176.117 -0.052 0.000 1.100 41 I CA 1.291 62.559 61.300 -0.053 0.000 1.374 41 I CB -0.290 37.681 38.000 -0.049 0.000 1.057 41 I HN 0.327 nan 8.210 nan 0.000 0.413 42 E N 0.735 120.894 120.200 -0.068 0.000 2.107 42 E HA -0.235 4.115 4.350 0.001 0.000 0.191 42 E C 2.006 178.577 176.600 -0.047 0.000 0.982 42 E CA 0.949 57.314 56.400 -0.058 0.000 0.809 42 E CB -0.234 29.424 29.700 -0.071 0.000 0.756 42 E HN 0.352 nan 8.360 nan 0.000 0.459 43 K N 1.455 121.823 120.400 -0.053 0.000 2.097 43 K HA -0.022 4.299 4.320 0.001 0.000 0.205 43 K C 1.992 178.574 176.600 -0.029 0.000 1.050 43 K CA 1.223 57.487 56.287 -0.039 0.000 0.938 43 K CB -0.227 32.249 32.500 -0.041 0.000 0.718 43 K HN 0.061 nan 8.250 nan 0.000 0.442 44 A N 1.063 123.864 122.820 -0.031 0.000 1.877 44 A HA -0.178 4.143 4.320 0.001 0.000 0.216 44 A C 1.917 179.490 177.584 -0.020 0.000 1.186 44 A CA 1.902 53.925 52.037 -0.023 0.000 0.620 44 A CB -0.501 18.485 19.000 -0.023 0.000 0.822 44 A HN 0.361 nan 8.150 nan 0.000 0.443 45 K N -0.032 120.355 120.400 -0.022 0.000 2.044 45 K HA -0.264 4.057 4.320 0.001 0.000 0.210 45 K C 2.447 179.038 176.600 -0.016 0.000 1.049 45 K CA 1.931 58.207 56.287 -0.018 0.000 0.927 45 K CB -0.284 32.205 32.500 -0.020 0.000 0.713 45 K HN 0.834 nan 8.250 nan 0.000 0.443 46 Q N 0.927 120.716 119.800 -0.017 0.000 2.119 46 Q HA -0.114 4.227 4.340 0.001 0.000 0.201 46 Q C 2.001 177.994 176.000 -0.011 0.000 0.972 46 Q CA 1.452 57.246 55.803 -0.014 0.000 0.847 46 Q CB -0.247 28.482 28.738 -0.015 0.000 0.903 46 Q HN 0.096 nan 8.270 nan 0.000 0.433 47 V N 1.621 121.528 119.914 -0.012 0.000 2.261 47 V HA -0.277 3.844 4.120 0.001 0.000 0.246 47 V C 2.454 178.543 176.094 -0.008 0.000 1.047 47 V CA 1.869 64.163 62.300 -0.010 0.000 1.015 47 V CB -0.508 31.309 31.823 -0.010 0.000 0.642 47 V HN 0.343 nan 8.190 nan 0.000 0.446 48 I N 0.606 121.171 120.570 -0.009 0.000 2.163 48 I HA -0.287 3.883 4.170 0.001 0.000 0.243 48 I C 2.686 178.799 176.117 -0.007 0.000 1.085 48 I CA 2.206 63.501 61.300 -0.008 0.000 1.347 48 I CB -0.448 37.546 38.000 -0.009 0.000 1.044 48 I HN 0.551 nan 8.210 nan 0.000 0.408 49 E N 1.344 121.539 120.200 -0.008 0.000 2.152 49 E HA -0.258 4.093 4.350 0.001 0.000 0.192 49 E C 2.319 178.916 176.600 -0.006 0.000 0.983 49 E CA 0.622 57.018 56.400 -0.007 0.000 0.818 49 E CB -0.443 29.253 29.700 -0.007 0.000 0.758 49 E HN 0.409 nan 8.360 nan 0.000 0.467 50 R N 1.220 121.717 120.500 -0.006 0.000 2.105 50 R HA -0.236 4.105 4.340 0.001 0.000 0.239 50 R C 2.183 178.481 176.300 -0.004 0.000 1.135 50 R CA 1.971 58.068 56.100 -0.005 0.000 0.967 50 R CB -0.121 30.176 30.300 -0.005 0.000 0.861 50 R HN 0.241 nan 8.270 nan 0.000 0.442 51 E N 0.336 120.533 120.200 -0.004 0.000 2.107 51 E HA -0.206 4.145 4.350 0.001 0.000 0.191 51 E C 1.973 178.571 176.600 -0.003 0.000 0.982 51 E CA 1.380 57.778 56.400 -0.004 0.000 0.809 51 E CB -0.050 29.648 29.700 -0.004 0.000 0.756 51 E HN 0.350 nan 8.360 nan 0.000 0.459 52 Q N -0.166 119.631 119.800 -0.004 0.000 2.084 52 Q HA -0.039 4.302 4.340 0.001 0.000 0.202 52 Q C 2.037 178.035 176.000 -0.003 0.000 0.978 52 Q CA 2.011 57.812 55.803 -0.004 0.000 0.844 52 Q CB -0.409 28.327 28.738 -0.004 0.000 0.898 52 Q HN 0.425 nan 8.270 nan 0.000 0.426 53 A N -0.079 122.740 122.820 -0.003 0.000 1.933 53 A HA -0.157 4.164 4.320 0.001 0.000 0.218 53 A C 1.959 179.542 177.584 -0.002 0.000 1.175 53 A CA 1.310 53.345 52.037 -0.003 0.000 0.628 53 A CB -0.706 18.292 19.000 -0.003 0.000 0.814 53 A HN 0.447 nan 8.150 nan 0.000 0.444 54 L N -0.359 120.863 121.223 -0.002 0.000 2.083 54 L HA -0.117 4.224 4.340 0.001 0.000 0.209 54 L C 2.173 179.042 176.870 -0.002 0.000 1.083 54 L CA 2.170 57.009 54.840 -0.002 0.000 0.752 54 L CB -0.353 41.705 42.059 -0.002 0.000 0.899 54 L HN 0.323 nan 8.230 nan 0.000 0.433 55 K N -1.027 119.372 120.400 -0.002 0.000 2.031 55 K HA -0.134 4.186 4.320 0.001 0.000 0.205 55 K C 1.995 178.594 176.600 -0.002 0.000 1.049 55 K CA 1.375 57.661 56.287 -0.002 0.000 0.939 55 K CB -0.413 32.086 32.500 -0.002 0.000 0.717 55 K HN 0.196 nan 8.250 nan 0.000 0.438 56 L N 1.296 122.518 121.223 -0.002 0.000 2.012 56 L HA -0.221 4.119 4.340 0.001 0.000 0.210 56 L C 2.422 179.291 176.870 -0.001 0.000 1.073 56 L CA 1.942 56.782 54.840 -0.002 0.000 0.748 56 L CB -0.877 41.181 42.059 -0.002 0.000 0.891 56 L HN 0.161 nan 8.230 nan 0.000 0.431 57 S N -1.426 114.273 115.700 -0.001 0.000 2.370 57 S HA -0.309 4.162 4.470 0.001 0.000 0.226 57 S C 2.088 176.687 174.600 -0.001 0.000 1.033 57 S CA 1.812 60.012 58.200 -0.001 0.000 1.011 57 S CB -0.411 62.788 63.200 -0.001 0.000 0.852 57 S HN 0.690 nan 8.310 nan 0.000 0.457 58 Q N -0.096 119.703 119.800 -0.001 0.000 2.187 58 Q HA 0.111 4.452 4.340 0.001 0.000 0.199 58 Q C 2.282 178.281 176.000 -0.001 0.000 0.957 58 Q CA 0.988 56.790 55.803 -0.001 0.000 0.857 58 Q CB -0.451 28.286 28.738 -0.001 0.000 0.929 58 Q HN 0.738 nan 8.270 nan 0.000 0.453 59 A N 0.926 123.745 122.820 -0.001 0.000 1.940 59 A HA -0.222 4.098 4.320 0.001 0.000 0.219 59 A C 1.532 179.116 177.584 -0.001 0.000 1.176 59 A CA 1.894 53.930 52.037 -0.001 0.000 0.631 59 A CB -0.460 18.540 19.000 -0.001 0.000 0.814 59 A HN 0.388 nan 8.150 nan 0.000 0.446 60 D N -0.323 120.077 120.400 -0.001 0.000 2.183 60 D HA 0.066 4.707 4.640 0.001 0.000 0.203 60 D C 2.180 178.480 176.300 -0.001 0.000 0.969 60 D CA 1.303 55.302 54.000 -0.001 0.000 0.842 60 D CB -0.298 40.502 40.800 -0.001 0.000 0.957 60 D HN 0.416 nan 8.370 nan 0.000 0.484 61 A N 0.367 123.186 122.820 -0.001 0.000 1.968 61 A HA -0.074 4.246 4.320 0.001 0.000 0.217 61 A C 2.422 180.006 177.584 -0.001 0.000 1.169 61 A CA 0.764 52.801 52.037 -0.001 0.000 0.638 61 A CB -0.527 18.473 19.000 -0.001 0.000 0.812 61 A HN 0.119 nan 8.150 nan 0.000 0.446 62 V N 0.238 120.152 119.914 -0.001 0.000 2.295 62 V HA -0.276 3.845 4.120 0.001 0.000 0.246 62 V C 2.561 178.654 176.094 -0.001 0.000 1.049 62 V CA 2.067 64.367 62.300 -0.001 0.000 1.024 62 V CB -0.799 31.023 31.823 -0.001 0.000 0.648 62 V HN 0.579 nan 8.190 nan 0.000 0.447 63 L N -0.979 120.244 121.223 -0.001 0.000 2.056 63 L HA -0.063 4.278 4.340 0.001 0.000 0.207 63 L C 1.490 178.360 176.870 -0.000 0.000 1.078 63 L CA 0.495 55.335 54.840 -0.001 0.000 0.749 63 L CB -0.419 41.640 42.059 -0.001 0.000 0.901 63 L HN 0.301 nan 8.230 nan 0.000 0.433 67 A N 2.056 124.876 122.820 -0.000 0.000 1.883 67 A HA -0.110 4.211 4.320 0.001 0.000 0.217 67 A C 2.094 179.677 177.584 -0.000 0.000 1.186 67 A CA 1.626 53.663 52.037 -0.000 0.000 0.624 67 A CB -0.795 18.205 19.000 -0.000 0.000 0.822 67 A HN 0.304 nan 8.150 nan 0.000 0.444 68 L N -0.516 120.706 121.223 -0.000 0.000 2.131 68 L HA -0.185 4.156 4.340 0.001 0.000 0.210 68 L C 1.611 178.481 176.870 -0.000 0.000 1.092 68 L CA 1.269 56.108 54.840 -0.000 0.000 0.759 68 L CB -0.627 41.432 42.059 -0.000 0.000 0.903 68 L HN 0.291 nan 8.230 nan 0.000 0.435 69 D N -0.150 120.249 120.400 -0.000 0.000 2.312 69 D HA -0.046 4.595 4.640 0.001 0.000 0.211 69 D C 0.580 176.879 176.300 -0.000 0.000 0.964 69 D CA 0.822 54.822 54.000 -0.000 0.000 0.877 69 D CB 0.036 40.836 40.800 -0.000 0.000 0.924 69 D HN 0.333 nan 8.370 nan 0.000 0.515 70 N N 0.528 119.228 118.700 -0.000 0.000 2.672 70 N HA 0.094 4.835 4.740 0.001 0.000 0.295 70 N C -2.059 173.451 175.510 -0.000 0.000 1.924 70 N CA -0.771 52.279 53.050 -0.000 0.000 0.851 70 N CB 2.084 40.570 38.487 -0.000 0.000 1.281 70 N HN 0.084 nan 8.380 nan 0.000 0.494 71 P HA -0.058 nan 4.420 nan 0.000 0.219 71 P C 1.310 178.609 177.300 -0.000 0.000 1.150 71 P CA 0.766 63.866 63.100 -0.000 0.000 0.814 71 P CB 0.544 32.244 31.700 -0.000 0.000 0.787 72 A N 0.405 123.225 122.820 -0.000 0.000 1.877 72 A HA -0.122 4.199 4.320 0.001 0.000 0.216 72 A C 2.467 180.051 177.584 -0.000 0.000 1.186 72 A CA 2.016 54.052 52.037 -0.000 0.000 0.620 72 A CB -1.688 17.312 19.000 -0.000 0.000 0.822 72 A HN 0.057 nan 8.150 nan 0.000 0.443 73 V N -0.212 119.701 119.914 -0.000 0.000 2.407 73 V HA -0.237 3.883 4.120 0.001 0.000 0.248 73 V C 2.560 178.654 176.094 -0.000 0.000 1.055 73 V CA 1.939 64.239 62.300 -0.000 0.000 1.049 73 V CB -0.904 30.919 31.823 -0.000 0.000 0.662 73 V HN 0.376 nan 8.190 nan 0.000 0.455 74 V N 0.666 120.580 119.914 -0.000 0.000 2.261 74 V HA -0.250 3.871 4.120 0.001 0.000 0.246 74 V C 2.353 178.446 176.094 -0.000 0.000 1.047 74 V CA 2.258 64.558 62.300 -0.000 0.000 1.015 74 V CB -0.913 30.909 31.823 -0.000 0.000 0.642 74 V HN 0.551 nan 8.190 nan 0.000 0.446 75 N N 0.575 119.275 118.700 -0.000 0.000 2.149 75 N HA -0.153 4.588 4.740 0.001 0.000 0.188 75 N C 1.851 177.361 175.510 -0.000 0.000 1.019 75 N CA 1.688 54.738 53.050 -0.000 0.000 0.857 75 N CB -0.562 37.925 38.487 -0.000 0.000 0.997 75 N HN 0.522 nan 8.380 nan 0.000 0.426 76 A N 1.543 124.363 122.820 -0.000 0.000 1.877 76 A HA -0.157 4.164 4.320 0.001 0.000 0.216 76 A C 2.163 179.747 177.584 -0.000 0.000 1.186 76 A CA 1.496 53.533 52.037 -0.000 0.000 0.620 76 A CB -0.431 18.569 19.000 -0.000 0.000 0.822 76 A HN 0.258 nan 8.150 nan 0.000 0.443 77 K N -0.341 120.059 120.400 -0.000 0.000 2.063 77 K HA -0.056 4.265 4.320 0.001 0.000 0.208 77 K C 1.840 178.440 176.600 -0.000 0.000 1.048 77 K CA 1.419 57.706 56.287 -0.000 0.000 0.928 77 K CB -0.401 32.099 32.500 -0.000 0.000 0.713 77 K HN 0.478 nan 8.250 nan 0.000 0.442 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-0.000 0.000 0.623 81 A CB -0.808 18.192 19.000 -0.000 0.000 0.818 81 A HN 0.352 nan 8.150 nan 0.000 0.443 82 S N -0.175 115.525 115.700 -0.000 0.000 2.359 82 S HA -0.175 4.296 4.470 0.001 0.000 0.223 82 S C 1.176 175.776 174.600 -0.000 0.000 1.039 82 S CA 1.583 59.783 58.200 -0.000 0.000 1.042 82 S CB -0.344 62.856 63.200 -0.000 0.000 0.915 82 S HN 0.842 nan 8.310 nan 0.000 0.439 83 E N 0.000 120.200 120.200 -0.000 0.000 0.000 83 E HA 0.000 4.351 4.350 0.001 0.000 0.000 83 E CA 0.000 56.400 56.400 -0.000 0.000 0.000 83 E CB 0.000 29.700 29.700 -0.000 0.000 0.000 83 E HN 0.000 nan 8.360 nan 0.000 0.000