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 1pkv_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFTGIVQGTA KLVSIDEKPN FRTHVVELPD HMLDGLETGA SVAHNGCCLT DATA SEQUENCE VTEINGNHVS FDLMKETLRI TNLGDLKVGD WVNVERA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.963 176.300 -0.562 0.000 1.140 1 M CA 0.000 55.098 55.300 -0.337 0.000 0.988 1 M CB 0.000 32.360 32.600 -0.400 0.000 1.302 2 F N 0.658 120.619 119.950 0.018 0.000 2.492 2 F HA 0.528 5.055 4.527 0.000 0.000 0.327 2 F C 1.520 177.329 175.800 0.016 0.000 1.079 2 F CA 0.141 58.153 58.000 0.019 0.000 0.967 2 F CB 1.685 40.696 39.000 0.019 0.000 1.169 2 F HN 0.213 nan 8.300 nan 0.000 0.472 3 T N -2.232 112.442 114.554 0.201 0.000 3.057 3 T HA 0.269 4.619 4.350 -0.000 0.000 0.254 3 T C 1.594 176.356 174.700 0.104 0.000 1.094 3 T CA 0.509 62.678 62.100 0.116 0.000 1.088 3 T CB -0.063 68.853 68.868 0.080 0.000 0.934 3 T HN 1.182 nan 8.240 nan 0.000 0.497 4 G N 1.609 110.483 108.800 0.123 0.000 2.168 4 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.263 4 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.263 4 G C 0.055 174.984 174.900 0.049 0.000 0.977 4 G CA 0.206 45.345 45.100 0.066 0.000 0.659 4 G HN 0.663 nan 8.290 nan 0.000 0.533 5 I N 1.899 122.505 120.570 0.061 0.000 2.311 5 I HA 0.257 4.427 4.170 -0.000 0.000 0.297 5 I C 1.014 177.164 176.117 0.056 0.000 1.131 5 I CA -0.570 60.760 61.300 0.049 0.000 1.289 5 I CB 0.998 39.026 38.000 0.047 0.000 1.446 5 I HN -0.064 nan 8.210 nan 0.000 0.524 6 V N 7.285 127.222 119.914 0.038 0.000 2.540 6 V HA -0.083 4.037 4.120 -0.000 0.000 0.297 6 V C 1.225 177.353 176.094 0.057 0.000 1.024 6 V CA 0.417 62.738 62.300 0.035 0.000 1.105 6 V CB 0.633 32.465 31.823 0.014 0.000 0.938 6 V HN 0.772 nan 8.190 nan 0.000 0.482 7 Q N 3.078 122.928 119.800 0.083 0.000 2.354 7 Q HA 0.352 4.692 4.340 -0.000 0.000 0.203 7 Q C 0.947 177.060 176.000 0.188 0.000 0.933 7 Q CA 0.705 56.595 55.803 0.145 0.000 0.901 7 Q CB 0.689 29.539 28.738 0.186 0.000 1.007 7 Q HN 1.013 nan 8.270 nan 0.000 0.495 8 G N 0.024 108.892 108.800 0.114 0.000 2.317 8 G HA2 0.191 4.150 3.960 -0.000 0.000 0.293 8 G HA3 0.191 4.150 3.960 -0.000 0.000 0.293 8 G C -1.184 173.760 174.900 0.073 0.000 1.287 8 G CA -0.399 44.765 45.100 0.107 0.000 0.850 8 G HN 0.016 nan 8.290 nan 0.000 0.515 9 T N -2.035 112.581 114.554 0.103 0.000 2.945 9 T HA 0.873 5.222 4.350 -0.000 0.000 0.286 9 T C -0.049 174.841 174.700 0.316 0.000 1.025 9 T CA 0.187 62.402 62.100 0.192 0.000 1.039 9 T CB 1.894 70.889 68.868 0.212 0.000 1.068 9 T HN 2.112 nan 8.240 nan 0.000 0.497 10 A N 1.659 124.638 122.820 0.266 0.000 2.374 10 A HA 0.660 4.980 4.320 -0.000 0.000 0.305 10 A C -0.244 177.231 177.584 -0.181 0.000 1.053 10 A CA -1.014 51.070 52.037 0.078 0.000 0.726 10 A CB 1.301 20.260 19.000 -0.068 0.000 1.229 10 A HN 0.934 nan 8.150 nan 0.000 0.431 11 K N 2.681 122.717 120.400 -0.607 0.000 2.379 11 K HA 0.249 4.569 4.320 -0.000 0.000 0.284 11 K C -0.621 175.660 176.600 -0.532 0.000 1.044 11 K CA -0.293 55.389 56.287 -1.008 0.000 0.974 11 K CB 0.403 32.204 32.500 -1.164 0.000 0.962 11 K HN 0.743 nan 8.250 nan 0.000 0.474 12 L N 6.828 127.779 121.223 -0.453 0.000 2.456 12 L HA 0.008 4.348 4.340 -0.000 0.000 0.277 12 L C 0.993 177.671 176.870 -0.319 0.000 1.124 12 L CA -0.141 54.506 54.840 -0.322 0.000 0.880 12 L CB 0.831 42.709 42.059 -0.301 0.000 1.192 12 L HN 0.672 nan 8.230 nan 0.000 0.463 13 V N 0.797 120.536 119.914 -0.292 0.000 3.644 13 V HA 0.274 4.394 4.120 -0.000 0.000 0.267 13 V C 0.642 176.636 176.094 -0.165 0.000 1.277 13 V CA 0.207 62.355 62.300 -0.252 0.000 1.096 13 V CB 0.565 32.189 31.823 -0.332 0.000 0.828 13 V HN 0.698 nan 8.190 nan 0.000 0.446 14 S N -0.511 115.092 115.700 -0.161 0.000 2.560 14 S HA 0.714 5.184 4.470 -0.000 0.000 0.283 14 S C -1.478 173.056 174.600 -0.112 0.000 1.141 14 S CA -0.549 57.591 58.200 -0.101 0.000 0.902 14 S CB 1.552 64.726 63.200 -0.044 0.000 1.104 14 S HN 0.332 nan 8.310 nan 0.000 0.454 15 I N 3.346 123.866 120.570 -0.084 0.000 2.478 15 I HA 0.395 4.564 4.170 -0.000 0.000 0.287 15 I C -1.351 174.767 176.117 0.001 0.000 1.042 15 I CA -0.559 60.718 61.300 -0.040 0.000 1.067 15 I CB 2.035 39.987 38.000 -0.080 0.000 1.233 15 I HN 0.520 nan 8.210 nan 0.000 0.431 16 D N 6.317 126.736 120.400 0.031 0.000 2.461 16 D HA 0.219 4.859 4.640 -0.000 0.000 0.240 16 D C -0.365 175.900 176.300 -0.059 0.000 1.094 16 D CA -0.338 53.654 54.000 -0.014 0.000 0.868 16 D CB 0.970 41.768 40.800 -0.003 0.000 1.062 16 D HN 0.398 nan 8.370 nan 0.000 0.530 17 E N 2.524 122.681 120.200 -0.072 0.000 2.344 17 E HA 0.259 4.609 4.350 -0.000 0.000 0.270 17 E C -0.006 176.471 176.600 -0.205 0.000 1.021 17 E CA 0.243 56.573 56.400 -0.118 0.000 0.887 17 E CB 1.058 30.716 29.700 -0.070 0.000 0.997 17 E HN 0.350 nan 8.360 nan 0.000 0.429 18 K N 3.294 123.487 120.400 -0.345 0.000 1.995 18 K HA 0.313 4.632 4.320 -0.000 0.000 0.244 18 K C -1.761 174.675 176.600 -0.273 0.000 1.045 18 K CA -1.252 54.797 56.287 -0.398 0.000 0.905 18 K CB 0.207 32.264 32.500 -0.738 0.000 1.543 18 K HN 0.211 nan 8.250 nan 0.000 0.609 19 P HA -0.206 nan 4.420 nan 0.000 0.217 19 P C -0.218 177.084 177.300 0.002 0.000 1.151 19 P CA 1.867 64.933 63.100 -0.056 0.000 0.849 19 P CB 0.185 31.900 31.700 0.025 0.000 0.787 20 N N -2.888 115.815 118.700 0.005 0.000 1.921 20 N HA 0.067 4.807 4.740 -0.000 0.000 0.237 20 N C 0.464 176.065 175.510 0.152 0.000 1.352 20 N CA -0.011 53.097 53.050 0.097 0.000 0.805 20 N CB 0.488 39.066 38.487 0.151 0.000 1.159 20 N HN 0.223 nan 8.380 nan 0.000 0.473 21 F N 0.950 120.895 119.950 -0.008 0.000 2.585 21 F HA 0.741 5.268 4.527 0.001 0.000 0.350 21 F C -0.295 175.501 175.800 -0.006 0.000 1.074 21 F CA -1.233 56.758 58.000 -0.014 0.000 1.032 21 F CB 1.164 40.155 39.000 -0.015 0.000 1.330 21 F HN -0.328 nan 8.300 nan 0.000 0.495 22 R N 0.382 120.964 120.500 0.135 0.000 2.533 22 R HA 0.446 4.786 4.340 -0.000 0.000 0.288 22 R C -1.662 174.741 176.300 0.173 0.000 1.039 22 R CA -0.547 55.573 56.100 0.033 0.000 0.909 22 R CB 2.091 32.411 30.300 0.033 0.000 1.195 22 R HN 0.944 nan 8.270 nan 0.000 0.438 23 T N 3.350 118.005 114.554 0.170 0.000 2.806 23 T HA 0.299 4.648 4.350 -0.000 0.000 0.290 23 T C -0.683 174.211 174.700 0.322 0.000 0.966 23 T CA -0.215 62.028 62.100 0.239 0.000 1.060 23 T CB 0.467 69.449 68.868 0.191 0.000 0.927 23 T HN 0.421 nan 8.240 nan 0.000 0.485 24 H N 1.358 120.509 119.070 0.135 0.000 2.466 24 H HA 0.513 5.069 4.556 -0.000 0.000 0.338 24 H C -0.779 174.657 175.328 0.180 0.000 1.091 24 H CA -0.820 55.301 56.048 0.122 0.000 1.207 24 H CB 1.537 31.365 29.762 0.110 0.000 1.466 24 H HN 0.263 nan 8.280 nan 0.000 0.493 25 V N 5.210 125.211 119.914 0.145 0.000 2.417 25 V HA 0.207 4.327 4.120 -0.000 0.000 0.291 25 V C -0.034 176.055 176.094 -0.008 0.000 1.024 25 V CA -0.649 61.705 62.300 0.090 0.000 0.861 25 V CB 1.515 33.343 31.823 0.009 0.000 0.985 25 V HN 0.516 nan 8.190 nan 0.000 0.436 26 V N 1.783 121.731 119.914 0.056 0.000 2.769 26 V HA 0.654 4.774 4.120 -0.000 0.000 0.312 26 V C -0.330 175.678 176.094 -0.144 0.000 1.061 26 V CA -0.810 61.452 62.300 -0.063 0.000 0.931 26 V CB 1.985 33.817 31.823 0.015 0.000 1.010 26 V HN 0.884 nan 8.190 nan 0.000 0.433 27 E N 3.309 123.371 120.200 -0.229 0.000 2.001 27 E HA 0.401 4.751 4.350 -0.000 0.000 0.279 27 E C -0.755 175.827 176.600 -0.029 0.000 1.045 27 E CA -0.476 55.842 56.400 -0.138 0.000 0.833 27 E CB 0.854 30.453 29.700 -0.168 0.000 1.077 27 E HN 0.734 nan 8.360 nan 0.000 0.397 28 L N 5.888 127.123 121.223 0.021 0.000 2.426 28 L HA 0.245 4.585 4.340 -0.000 0.000 0.271 28 L C -1.938 174.935 176.870 0.004 0.000 1.169 28 L CA -1.884 52.961 54.840 0.009 0.000 0.836 28 L CB 0.454 42.524 42.059 0.019 0.000 1.112 28 L HN 0.408 nan 8.230 nan 0.000 0.465 29 P HA -0.028 nan 4.420 nan 0.000 0.265 29 P C 0.138 177.371 177.300 -0.112 0.000 1.187 29 P CA -0.126 62.940 63.100 -0.058 0.000 0.766 29 P CB 0.549 32.155 31.700 -0.156 0.000 0.820 30 D N 1.339 121.743 120.400 0.007 0.000 2.133 30 D HA -0.225 4.415 4.640 -0.000 0.000 0.192 30 D C 1.564 177.878 176.300 0.023 0.000 1.001 30 D CA 1.569 55.589 54.000 0.032 0.000 0.844 30 D CB -0.508 40.340 40.800 0.079 0.000 0.944 30 D HN 0.665 nan 8.370 nan 0.000 0.447 31 H N -0.327 118.769 119.070 0.045 0.000 2.568 31 H HA 0.010 4.565 4.556 -0.000 0.000 0.281 31 H C 1.532 176.887 175.328 0.046 0.000 1.028 31 H CA 0.518 56.590 56.048 0.040 0.000 1.199 31 H CB -0.361 29.422 29.762 0.034 0.000 1.352 31 H HN 0.237 nan 8.280 nan 0.000 0.605 32 M N 0.009 119.444 119.600 -0.275 0.000 2.414 32 M HA 0.039 4.519 4.480 -0.000 0.000 0.251 32 M C 1.228 177.513 176.300 -0.026 0.000 1.116 32 M CA -0.182 55.034 55.300 -0.141 0.000 1.056 32 M CB 0.471 32.945 32.600 -0.210 0.000 1.388 32 M HN 0.100 nan 8.290 nan 0.000 0.487 33 L N 0.330 121.543 121.223 -0.016 0.000 2.291 33 L HA -0.033 4.307 4.340 -0.000 0.000 0.214 33 L C 0.337 177.223 176.870 0.026 0.000 1.120 33 L CA 1.317 56.166 54.840 0.015 0.000 0.799 33 L CB -0.903 41.167 42.059 0.018 0.000 0.925 33 L HN 0.172 nan 8.230 nan 0.000 0.446 34 D N 0.562 120.982 120.400 0.033 0.000 2.338 34 D HA 0.301 4.941 4.640 -0.000 0.000 0.255 34 D C 1.278 177.598 176.300 0.034 0.000 1.237 34 D CA 0.898 54.919 54.000 0.035 0.000 0.883 34 D CB 0.988 41.813 40.800 0.043 0.000 1.087 34 D HN 0.312 nan 8.370 nan 0.000 0.485 35 G N 2.203 111.019 108.800 0.027 0.000 2.157 35 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.248 35 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.248 35 G C 0.232 175.148 174.900 0.026 0.000 0.979 35 G CA -0.249 44.866 45.100 0.025 0.000 0.650 35 G HN 0.475 nan 8.290 nan 0.000 0.529 36 L N 1.051 122.291 121.223 0.029 0.000 2.360 36 L HA 0.772 5.112 4.340 -0.000 0.000 0.276 36 L C 0.200 177.082 176.870 0.019 0.000 1.121 36 L CA -0.034 54.826 54.840 0.034 0.000 0.845 36 L CB 0.957 43.042 42.059 0.043 0.000 1.143 36 L HN 0.287 nan 8.230 nan 0.000 0.452 37 E N 1.307 121.516 120.200 0.016 0.000 2.343 37 E HA 0.421 4.771 4.350 -0.000 0.000 0.270 37 E C -0.864 175.730 176.600 -0.011 0.000 0.895 37 E CA -0.733 55.667 56.400 0.001 0.000 0.767 37 E CB 1.489 31.192 29.700 0.004 0.000 1.248 37 E HN 0.707 nan 8.360 nan 0.000 0.440 38 T N -0.057 114.480 114.554 -0.027 0.000 2.940 38 T HA 0.390 4.740 4.350 -0.000 0.000 0.309 38 T C 1.097 175.782 174.700 -0.026 0.000 1.056 38 T CA 0.462 62.534 62.100 -0.046 0.000 1.137 38 T CB 0.838 69.673 68.868 -0.055 0.000 0.976 38 T HN 0.830 nan 8.240 nan 0.000 0.547 39 G N 1.584 110.369 108.800 -0.024 0.000 2.241 39 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.244 39 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.244 39 G C 0.435 175.352 174.900 0.029 0.000 0.998 39 G CA -0.022 45.078 45.100 -0.000 0.000 0.621 39 G HN 1.623 nan 8.290 nan 0.000 0.519 40 A N 0.282 123.126 122.820 0.039 0.000 2.466 40 A HA 0.634 4.954 4.320 -0.000 0.000 0.238 40 A C 0.744 178.420 177.584 0.154 0.000 1.074 40 A CA 1.217 53.301 52.037 0.078 0.000 0.774 40 A CB 0.386 19.432 19.000 0.078 0.000 1.015 40 A HN 1.084 nan 8.150 nan 0.000 0.498 41 S N -0.017 115.790 115.700 0.179 0.000 2.462 41 S HA 0.560 5.030 4.470 -0.000 0.000 0.294 41 S C -0.490 174.351 174.600 0.402 0.000 1.144 41 S CA -0.467 57.904 58.200 0.286 0.000 1.088 41 S CB 1.123 64.463 63.200 0.233 0.000 1.009 41 S HN 0.599 nan 8.310 nan 0.000 0.484 42 V N 2.100 122.275 119.914 0.435 0.000 2.709 42 V HA 0.726 4.846 4.120 -0.000 0.000 0.308 42 V C -0.180 175.981 176.094 0.113 0.000 1.062 42 V CA -0.971 61.529 62.300 0.333 0.000 0.901 42 V CB 1.941 33.955 31.823 0.317 0.000 1.003 42 V HN 0.946 nan 8.190 nan 0.000 0.425 43 A N 3.060 125.762 122.820 -0.198 0.000 2.289 43 A HA 0.641 4.961 4.320 -0.000 0.000 0.298 43 A C -0.296 177.165 177.584 -0.204 0.000 1.208 43 A CA -0.333 51.426 52.037 -0.463 0.000 0.845 43 A CB 0.093 18.424 19.000 -1.115 0.000 1.125 43 A HN 0.939 nan 8.150 nan 0.000 0.517 44 H N 2.865 121.736 119.070 -0.332 0.000 2.595 44 H HA 0.160 4.716 4.556 -0.000 0.000 0.313 44 H C -0.258 174.960 175.328 -0.183 0.000 1.023 44 H CA -0.514 55.379 56.048 -0.258 0.000 1.218 44 H CB 0.808 30.395 29.762 -0.291 0.000 1.403 44 H HN 0.910 nan 8.280 nan 0.000 0.477 45 N N 2.514 121.182 118.700 -0.054 0.000 2.721 45 N HA -0.201 4.539 4.740 -0.000 0.000 0.249 45 N C 1.190 176.655 175.510 -0.075 0.000 1.072 45 N CA 1.369 54.393 53.050 -0.044 0.000 0.710 45 N CB -1.059 37.425 38.487 -0.006 0.000 0.993 45 N HN 1.151 nan 8.380 nan 0.000 0.547 46 G N -1.909 106.806 108.800 -0.142 0.000 2.175 46 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.244 46 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.244 46 G C 0.365 175.146 174.900 -0.198 0.000 0.982 46 G CA 0.340 45.333 45.100 -0.179 0.000 0.641 46 G HN 0.947 nan 8.290 nan 0.000 0.527 47 C N 2.004 121.204 119.300 -0.166 0.000 2.255 47 C HA 0.692 5.152 4.460 -0.000 0.000 0.326 47 C C 1.520 176.401 174.990 -0.182 0.000 1.258 47 C CA -0.573 58.358 59.018 -0.145 0.000 1.676 47 C CB -0.768 26.904 27.740 -0.113 0.000 2.314 47 C HN 0.865 nan 8.230 nan 0.000 0.509 48 C N 8.232 127.449 119.300 -0.137 0.000 2.651 48 C HA 0.503 4.963 4.460 -0.000 0.000 0.410 48 C C -0.075 174.907 174.990 -0.013 0.000 1.372 48 C CA 0.021 59.022 59.018 -0.027 0.000 1.707 48 C CB -1.994 25.861 27.740 0.191 0.000 2.501 48 C HN 0.865 nan 8.230 nan 0.000 0.598 49 L N 5.502 126.727 121.223 0.002 0.000 2.371 49 L HA 0.484 4.824 4.340 -0.000 0.000 0.262 49 L C 0.199 177.257 176.870 0.312 0.000 1.006 49 L CA -0.396 54.467 54.840 0.038 0.000 0.818 49 L CB 2.340 44.215 42.059 -0.307 0.000 1.354 49 L HN 0.460 nan 8.230 nan 0.000 0.415 50 T N 1.082 115.822 114.554 0.311 0.000 2.767 50 T HA 0.283 4.633 4.350 -0.000 0.000 0.288 50 T C 0.024 174.803 174.700 0.131 0.000 0.963 50 T CA -0.443 61.797 62.100 0.233 0.000 1.019 50 T CB 1.437 70.358 68.868 0.088 0.000 0.923 50 T HN 0.203 nan 8.240 nan 0.000 0.468 51 V N 4.904 124.813 119.914 -0.009 0.000 2.475 51 V HA 0.011 4.131 4.120 -0.000 0.000 0.292 51 V C 1.860 177.789 176.094 -0.275 0.000 1.003 51 V CA 0.897 62.946 62.300 -0.417 0.000 1.120 51 V CB 0.054 31.740 31.823 -0.227 0.000 0.937 51 V HN 1.182 nan 8.190 nan 0.000 0.476 52 T N 1.175 115.523 114.554 -0.345 0.000 3.040 52 T HA 0.220 4.570 4.350 -0.000 0.000 0.252 52 T C 0.426 175.042 174.700 -0.141 0.000 1.064 52 T CA 0.214 62.210 62.100 -0.174 0.000 1.110 52 T CB 0.487 69.285 68.868 -0.117 0.000 0.921 52 T HN 0.639 nan 8.240 nan 0.000 0.480 53 E N -0.109 119.982 120.200 -0.182 0.000 2.363 53 E HA 0.547 4.897 4.350 -0.000 0.000 0.281 53 E C -1.896 174.643 176.600 -0.101 0.000 0.953 53 E CA -0.847 55.490 56.400 -0.105 0.000 0.778 53 E CB 2.084 31.750 29.700 -0.058 0.000 1.220 53 E HN 0.366 nan 8.360 nan 0.000 0.431 54 I N 3.200 123.738 120.570 -0.054 0.000 2.439 54 I HA 0.420 4.590 4.170 -0.000 0.000 0.285 54 I C -0.836 175.280 176.117 -0.001 0.000 1.021 54 I CA -0.886 60.401 61.300 -0.023 0.000 1.091 54 I CB 1.563 39.551 38.000 -0.020 0.000 1.242 54 I HN 0.260 nan 8.210 nan 0.000 0.439 55 N N 5.748 124.460 118.700 0.021 0.000 2.576 55 N HA 0.380 5.120 4.740 -0.000 0.000 0.269 55 N C 0.452 175.960 175.510 -0.002 0.000 1.058 55 N CA 0.164 53.217 53.050 0.005 0.000 0.860 55 N CB 2.301 40.788 38.487 -0.000 0.000 1.249 55 N HN 1.002 nan 8.380 nan 0.000 0.525 56 G N 3.053 111.847 108.800 -0.010 0.000 2.591 56 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.298 56 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.298 56 G C 0.667 175.587 174.900 0.033 0.000 1.195 56 G CA 0.124 45.218 45.100 -0.010 0.000 0.989 56 G HN 0.599 nan 8.290 nan 0.000 0.551 57 N N 1.175 119.912 118.700 0.062 0.000 2.467 57 N HA -0.008 4.732 4.740 -0.000 0.000 0.184 57 N C 0.214 175.861 175.510 0.229 0.000 1.106 57 N CA 0.318 53.445 53.050 0.129 0.000 0.892 57 N CB -0.010 38.569 38.487 0.153 0.000 0.969 57 N HN 0.582 nan 8.380 nan 0.000 0.454 58 H N 0.561 119.635 119.070 0.008 0.000 2.640 58 H HA 0.265 4.821 4.556 -0.000 0.000 0.297 58 H C -0.609 174.727 175.328 0.013 0.000 1.073 58 H CA -0.502 55.554 56.048 0.014 0.000 1.305 58 H CB 1.155 30.919 29.762 0.004 0.000 1.404 58 H HN -0.197 nan 8.280 nan 0.000 0.459 59 V N 3.663 123.643 119.914 0.111 0.000 2.417 59 V HA 0.151 4.271 4.120 -0.000 0.000 0.291 59 V C 0.196 176.287 176.094 -0.005 0.000 1.024 59 V CA -0.641 61.679 62.300 0.033 0.000 0.861 59 V CB 1.594 33.478 31.823 0.101 0.000 0.985 59 V HN 0.711 nan 8.190 nan 0.000 0.436 60 S N 4.389 119.966 115.700 -0.206 0.000 2.578 60 S HA 0.834 5.304 4.470 -0.000 0.000 0.283 60 S C -0.846 173.428 174.600 -0.542 0.000 1.195 60 S CA -0.271 57.843 58.200 -0.144 0.000 1.050 60 S CB 0.870 64.037 63.200 -0.057 0.000 1.012 60 S HN 0.465 nan 8.310 nan 0.000 0.511 61 F N 0.543 120.537 119.950 0.073 0.000 2.588 61 F HA 0.393 4.920 4.527 -0.000 0.000 0.310 61 F C -0.309 175.499 175.800 0.013 0.000 1.082 61 F CA -1.053 56.950 58.000 0.005 0.000 0.929 61 F CB 1.519 40.456 39.000 -0.106 0.000 1.254 61 F HN 0.307 nan 8.300 nan 0.000 0.455 62 D N 2.626 123.110 120.400 0.141 0.000 2.280 62 D HA 0.480 5.120 4.640 -0.000 0.000 0.236 62 D C -0.921 175.411 176.300 0.054 0.000 1.082 62 D CA -0.202 53.875 54.000 0.127 0.000 0.834 62 D CB 1.865 42.633 40.800 -0.053 0.000 1.100 62 D HN 0.206 nan 8.370 nan 0.000 0.486 63 L N 3.741 125.002 121.223 0.065 0.000 2.276 63 L HA 0.291 4.631 4.340 -0.000 0.000 0.286 63 L C 0.237 177.128 176.870 0.036 0.000 1.024 63 L CA -0.472 54.340 54.840 -0.046 0.000 0.826 63 L CB 0.811 42.736 42.059 -0.224 0.000 1.211 63 L HN 0.179 nan 8.230 nan 0.000 0.422 64 M N 1.998 121.602 119.600 0.008 0.000 2.198 64 M HA 0.117 4.597 4.480 -0.000 0.000 0.315 64 M C 1.602 177.917 176.300 0.026 0.000 1.134 64 M CA 0.027 55.349 55.300 0.035 0.000 1.171 64 M CB 0.279 32.876 32.600 -0.005 0.000 1.413 64 M HN 0.559 nan 8.290 nan 0.000 0.467 65 K N 0.830 121.254 120.400 0.040 0.000 2.074 65 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 65 K C 1.344 177.947 176.600 0.005 0.000 1.048 65 K CA 1.800 58.102 56.287 0.024 0.000 0.926 65 K CB 0.135 32.653 32.500 0.030 0.000 0.713 65 K HN 0.453 nan 8.250 nan 0.000 0.444 66 E N 0.326 120.526 120.200 0.000 0.000 2.072 66 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 66 E C 2.034 178.625 176.600 -0.015 0.000 0.985 66 E CA 1.484 57.880 56.400 -0.006 0.000 0.801 66 E CB -0.600 29.096 29.700 -0.007 0.000 0.750 66 E HN 0.372 nan 8.360 nan 0.000 0.452 67 T N 1.271 115.810 114.554 -0.025 0.000 2.708 67 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 67 T C 2.021 176.694 174.700 -0.046 0.000 1.037 67 T CA 1.103 63.177 62.100 -0.043 0.000 1.146 67 T CB -0.235 68.595 68.868 -0.064 0.000 0.865 67 T HN 0.095 nan 8.240 nan 0.000 0.435 68 L N 0.454 121.653 121.223 -0.039 0.000 2.083 68 L HA -0.048 4.292 4.340 -0.000 0.000 0.209 68 L C 2.836 179.696 176.870 -0.016 0.000 1.083 68 L CA 1.286 56.107 54.840 -0.032 0.000 0.752 68 L CB -0.517 41.529 42.059 -0.021 0.000 0.899 68 L HN 0.131 nan 8.230 nan 0.000 0.433 69 R N 0.788 121.281 120.500 -0.011 0.000 2.073 69 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 69 R C 2.264 178.559 176.300 -0.008 0.000 1.134 69 R CA 1.676 57.772 56.100 -0.007 0.000 0.952 69 R CB -0.211 30.087 30.300 -0.004 0.000 0.850 69 R HN 0.321 nan 8.270 nan 0.000 0.433 70 I N 0.363 120.926 120.570 -0.012 0.000 2.500 70 I HA -0.110 4.060 4.170 -0.000 0.000 0.252 70 I C 1.353 177.462 176.117 -0.014 0.000 1.142 70 I CA 0.872 62.165 61.300 -0.012 0.000 1.451 70 I CB -0.042 37.950 38.000 -0.013 0.000 1.093 70 I HN 0.316 nan 8.210 nan 0.000 0.430 71 T N -1.632 112.910 114.554 -0.020 0.000 2.910 71 T HA 0.160 4.510 4.350 -0.000 0.000 0.279 71 T C 0.734 175.427 174.700 -0.011 0.000 0.989 71 T CA -0.549 61.539 62.100 -0.021 0.000 0.968 71 T CB 0.991 69.837 68.868 -0.036 0.000 1.135 71 T HN 0.180 nan 8.240 nan 0.000 0.562 72 N N -0.065 118.631 118.700 -0.005 0.000 2.398 72 N HA 0.074 4.814 4.740 -0.000 0.000 0.188 72 N C 1.440 176.963 175.510 0.021 0.000 1.122 72 N CA 0.188 53.243 53.050 0.007 0.000 0.866 72 N CB -0.735 37.758 38.487 0.010 0.000 0.970 72 N HN 0.648 nan 8.380 nan 0.000 0.462 73 L N -0.515 120.715 121.223 0.011 0.000 2.275 73 L HA 0.096 4.436 4.340 -0.000 0.000 0.215 73 L C 2.297 179.212 176.870 0.074 0.000 1.119 73 L CA 1.029 55.894 54.840 0.042 0.000 0.790 73 L CB -0.622 41.411 42.059 -0.044 0.000 0.919 73 L HN 0.362 nan 8.230 nan 0.000 0.443 74 G N -0.294 108.524 108.800 0.030 0.000 2.448 74 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.219 74 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.219 74 G C 1.079 176.011 174.900 0.053 0.000 1.127 74 G CA 0.597 45.721 45.100 0.041 0.000 0.766 74 G HN 0.334 nan 8.290 nan 0.000 0.552 75 D N 0.105 120.531 120.400 0.043 0.000 2.349 75 D HA 0.101 4.741 4.640 -0.000 0.000 0.215 75 D C 1.162 177.481 176.300 0.032 0.000 1.016 75 D CA -0.106 53.913 54.000 0.032 0.000 0.870 75 D CB 0.373 41.186 40.800 0.022 0.000 0.917 75 D HN 0.246 nan 8.370 nan 0.000 0.524 76 L N 1.130 122.385 121.223 0.053 0.000 2.467 76 L HA 0.071 4.411 4.340 -0.000 0.000 0.270 76 L C 0.979 177.835 176.870 -0.024 0.000 1.205 76 L CA 0.438 55.290 54.840 0.020 0.000 0.828 76 L CB 0.541 42.623 42.059 0.039 0.000 1.101 76 L HN -0.315 nan 8.230 nan 0.000 0.479 77 K N 1.211 121.579 120.400 -0.054 0.000 2.340 77 K HA 0.428 4.748 4.320 -0.000 0.000 0.244 77 K C -0.984 175.543 176.600 -0.123 0.000 0.973 77 K CA -0.971 55.272 56.287 -0.073 0.000 0.828 77 K CB 2.330 34.804 32.500 -0.043 0.000 1.226 77 K HN 0.172 nan 8.250 nan 0.000 0.437 78 V N 1.338 121.175 119.914 -0.130 0.000 2.644 78 V HA 0.035 4.155 4.120 -0.000 0.000 0.305 78 V C 1.450 177.453 176.094 -0.152 0.000 1.053 78 V CA 2.015 64.221 62.300 -0.156 0.000 1.186 78 V CB 0.121 31.871 31.823 -0.121 0.000 0.895 78 V HN 1.154 nan 8.190 nan 0.000 0.490 79 G N 3.604 112.271 108.800 -0.221 0.000 2.213 79 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.236 79 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.236 79 G C -0.041 174.685 174.900 -0.290 0.000 0.991 79 G CA 0.022 44.980 45.100 -0.236 0.000 0.629 79 G HN 0.661 nan 8.290 nan 0.000 0.517 80 D N -0.094 120.162 120.400 -0.239 0.000 2.339 80 D HA 0.469 5.109 4.640 -0.000 0.000 0.245 80 D C 0.069 176.188 176.300 -0.302 0.000 1.115 80 D CA 0.135 54.050 54.000 -0.142 0.000 0.917 80 D CB 0.467 41.232 40.800 -0.058 0.000 1.192 80 D HN 0.290 nan 8.370 nan 0.000 0.428 81 W N 0.935 122.215 121.300 -0.034 0.000 2.433 81 W HA 0.413 5.073 4.660 -0.001 0.000 0.315 81 W C -0.147 176.346 176.519 -0.044 0.000 1.087 81 W CA -0.874 56.447 57.345 -0.040 0.000 1.205 81 W CB 1.075 30.516 29.460 -0.032 0.000 1.288 81 W HN 0.028 nan 8.180 nan 0.000 0.504 82 V N 1.443 121.438 119.914 0.135 0.000 2.513 82 V HA 0.525 4.645 4.120 -0.000 0.000 0.299 82 V C -0.078 176.029 176.094 0.023 0.000 1.035 82 V CA -1.290 61.035 62.300 0.042 0.000 0.889 82 V CB 1.272 33.075 31.823 -0.035 0.000 0.988 82 V HN 0.499 nan 8.190 nan 0.000 0.440 83 N N 2.866 121.566 118.700 -0.000 0.000 2.458 83 N HA 0.392 5.132 4.740 -0.000 0.000 0.258 83 N C -0.209 175.240 175.510 -0.103 0.000 1.219 83 N CA 0.192 53.226 53.050 -0.027 0.000 0.902 83 N CB 1.417 39.888 38.487 -0.028 0.000 1.076 83 N HN 1.050 nan 8.380 nan 0.000 0.455 84 V N -1.095 118.765 119.914 -0.090 0.000 2.789 84 V HA 0.672 4.792 4.120 -0.000 0.000 0.311 84 V C -0.305 175.760 176.094 -0.048 0.000 1.073 84 V CA -0.859 61.355 62.300 -0.142 0.000 0.921 84 V CB 2.328 34.041 31.823 -0.183 0.000 1.009 84 V HN 0.661 nan 8.190 nan 0.000 0.426 85 E N 2.616 122.799 120.200 -0.028 0.000 2.291 85 E HA 0.466 4.816 4.350 -0.000 0.000 0.276 85 E C -1.026 175.704 176.600 0.216 0.000 0.896 85 E CA -0.835 55.619 56.400 0.089 0.000 0.774 85 E CB 2.347 32.106 29.700 0.099 0.000 1.227 85 E HN 0.833 nan 8.360 nan 0.000 0.413 86 R N 1.519 122.152 120.500 0.221 0.000 2.490 86 R HA 0.506 4.845 4.340 -0.000 0.000 0.278 86 R C 0.246 176.699 176.300 0.256 0.000 1.069 86 R CA -0.062 56.192 56.100 0.257 0.000 1.080 86 R CB 1.150 31.541 30.300 0.151 0.000 1.030 86 R HN 0.504 nan 8.270 nan 0.000 0.491 87 A N 0.000 122.902 122.820 0.137 0.000 2.254 87 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 87 A CA 0.000 51.925 52.037 -0.188 0.000 0.836 87 A CB 0.000 18.718 19.000 -0.470 0.000 0.831 87 A HN 0.000 nan 8.150 nan 0.000 0.486