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 2qpf_1_H DATA FIRST_RESID 11 DATA SEQUENCE PLMVKVLDAV RGSPAVDVAV KVFKKTSEGS WEPFASGKTA ESGELHGLTT DATA SEQUENCE DEKFVEGVYR VELDTKSYWK TLGISPFHEF ADVVFTANDS GHRHYTIAAL DATA SEQUENCE LSPYSYSTTA VVS 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.082 177.300 -0.363 0.000 1.155 11 P CA 0.000 62.841 63.100 -0.432 0.000 0.800 11 P CB 0.000 31.450 31.700 -0.417 0.000 0.726 12 L N 1.460 122.481 121.223 -0.337 0.000 2.504 12 L HA 0.609 4.949 4.340 0.000 0.000 0.265 12 L C -1.099 175.668 176.870 -0.172 0.000 0.975 12 L CA -0.438 54.215 54.840 -0.312 0.000 0.864 12 L CB 1.506 43.222 42.059 -0.571 0.000 1.212 12 L HN -0.036 nan 8.230 nan 0.000 0.416 13 M N 3.961 123.487 119.600 -0.124 0.000 2.578 13 M HA 0.728 5.209 4.480 0.000 0.000 0.321 13 M C -1.066 175.144 176.300 -0.150 0.000 1.182 13 M CA -0.984 54.213 55.300 -0.173 0.000 0.965 13 M CB 2.405 34.895 32.600 -0.184 0.000 1.694 13 M HN 0.268 nan 8.290 nan 0.000 0.461 14 V N 2.132 121.934 119.914 -0.187 0.000 2.588 14 V HA 0.513 4.634 4.120 0.000 0.000 0.304 14 V C -0.832 175.170 176.094 -0.154 0.000 1.042 14 V CA -0.888 61.329 62.300 -0.138 0.000 0.877 14 V CB 2.160 33.917 31.823 -0.109 0.000 0.996 14 V HN 0.758 nan 8.190 nan 0.000 0.425 15 K N 3.558 123.890 120.400 -0.113 0.000 2.471 15 K HA 0.817 5.138 4.320 0.000 0.000 0.252 15 K C -1.654 174.896 176.600 -0.084 0.000 0.938 15 K CA -0.695 55.534 56.287 -0.096 0.000 0.796 15 K CB 2.705 35.161 32.500 -0.073 0.000 1.161 15 K HN 0.414 nan 8.250 nan 0.000 0.425 16 V N 4.213 124.068 119.914 -0.098 0.000 2.638 16 V HA 0.483 4.603 4.120 0.000 0.000 0.306 16 V C -0.583 175.443 176.094 -0.112 0.000 1.052 16 V CA -0.933 61.295 62.300 -0.120 0.000 0.885 16 V CB 1.681 33.387 31.823 -0.195 0.000 0.999 16 V HN 0.621 nan 8.190 nan 0.000 0.424 17 L N 2.825 124.002 121.223 -0.077 0.000 2.333 17 L HA 0.675 5.015 4.340 0.000 0.000 0.269 17 L C -0.709 176.143 176.870 -0.030 0.000 1.010 17 L CA -0.588 54.227 54.840 -0.042 0.000 0.818 17 L CB 2.127 44.187 42.059 0.002 0.000 1.306 17 L HN 0.569 nan 8.230 nan 0.000 0.430 18 D N 0.874 121.281 120.400 0.011 0.000 2.392 18 D HA 0.366 5.006 4.640 0.000 0.000 0.228 18 D C 0.333 176.731 176.300 0.164 0.000 1.074 18 D CA -0.350 53.705 54.000 0.092 0.000 0.838 18 D CB 2.235 43.092 40.800 0.094 0.000 1.067 18 D HN 0.601 nan 8.370 nan 0.000 0.511 19 A N 3.261 126.221 122.820 0.234 0.000 2.167 19 A HA 0.037 4.357 4.320 0.000 0.000 0.214 19 A C 1.816 179.523 177.584 0.205 0.000 1.151 19 A CA 0.489 52.642 52.037 0.194 0.000 0.735 19 A CB 0.179 19.290 19.000 0.185 0.000 0.802 19 A HN 0.477 nan 8.150 nan 0.000 0.467 20 V N -0.568 119.526 119.914 0.300 0.000 2.500 20 V HA -0.069 4.051 4.120 0.000 0.000 0.243 20 V C 2.376 178.584 176.094 0.189 0.000 1.039 20 V CA 1.600 64.053 62.300 0.256 0.000 1.053 20 V CB -0.545 31.497 31.823 0.366 0.000 0.695 20 V HN 0.502 nan 8.190 nan 0.000 0.463 21 R N 0.216 120.830 120.500 0.190 0.000 2.254 21 R HA 0.255 4.595 4.340 0.000 0.000 0.195 21 R C 1.407 177.763 176.300 0.093 0.000 0.957 21 R CA 0.649 56.824 56.100 0.126 0.000 1.024 21 R CB 0.094 30.461 30.300 0.113 0.000 0.952 21 R HN 0.536 nan 8.270 nan 0.000 0.484 22 G N 2.018 110.876 108.800 0.096 0.000 2.324 22 G HA2 -0.274 3.686 3.960 0.000 0.000 0.292 22 G HA3 -0.274 3.686 3.960 0.000 0.000 0.292 22 G C -0.198 174.735 174.900 0.055 0.000 1.079 22 G CA 0.517 45.659 45.100 0.070 0.000 1.026 22 G HN 0.452 nan 8.290 nan 0.000 0.506 23 S N -1.593 114.141 115.700 0.055 0.000 2.625 23 S HA 0.881 5.352 4.470 0.000 0.000 0.271 23 S C -3.196 171.420 174.600 0.026 0.000 1.161 23 S CA -1.399 56.826 58.200 0.040 0.000 0.820 23 S CB 2.805 66.033 63.200 0.047 0.000 1.137 23 S HN 0.132 nan 8.310 nan 0.000 0.470 24 P HA 0.388 nan 4.420 nan 0.000 0.271 24 P C -0.956 176.328 177.300 -0.027 0.000 1.218 24 P CA -0.192 62.900 63.100 -0.013 0.000 0.780 24 P CB 0.277 31.972 31.700 -0.008 0.000 0.901 25 A N 3.256 126.007 122.820 -0.115 0.000 2.415 25 A HA 0.367 4.687 4.320 0.000 0.000 0.309 25 A C -0.005 177.484 177.584 -0.157 0.000 1.356 25 A CA -0.332 51.553 52.037 -0.253 0.000 0.998 25 A CB -0.586 18.026 19.000 -0.647 0.000 1.145 25 A HN 0.363 nan 8.150 nan 0.000 0.545 26 V N 3.102 123.031 119.914 0.025 0.000 2.607 26 V HA 0.233 4.353 4.120 0.000 0.000 0.289 26 V C 0.412 176.546 176.094 0.067 0.000 1.053 26 V CA -0.223 62.097 62.300 0.033 0.000 0.996 26 V CB 0.949 32.800 31.823 0.047 0.000 0.995 26 V HN 0.980 nan 8.190 nan 0.000 0.476 27 D N 1.434 121.845 120.400 0.020 0.000 2.772 27 D HA -0.142 4.498 4.640 0.000 0.000 0.233 27 D C -0.041 176.279 176.300 0.033 0.000 1.143 27 D CA 0.510 54.525 54.000 0.025 0.000 0.700 27 D CB -0.696 40.126 40.800 0.037 0.000 1.076 27 D HN 0.322 nan 8.370 nan 0.000 0.430 28 V N 0.518 120.410 119.914 -0.038 0.000 2.470 28 V HA 0.365 4.485 4.120 0.000 0.000 0.276 28 V C 1.164 177.226 176.094 -0.052 0.000 1.040 28 V CA -0.148 62.103 62.300 -0.082 0.000 1.008 28 V CB 1.359 33.044 31.823 -0.231 0.000 0.990 28 V HN 0.368 nan 8.190 nan 0.000 0.477 29 A N 5.928 128.734 122.820 -0.023 0.000 2.454 29 A HA 0.560 4.881 4.320 0.000 0.000 0.260 29 A C -0.286 177.273 177.584 -0.041 0.000 1.106 29 A CA -0.162 51.859 52.037 -0.025 0.000 0.780 29 A CB 0.239 19.235 19.000 -0.006 0.000 1.044 29 A HN 0.688 nan 8.150 nan 0.000 0.498 30 V N 4.062 123.944 119.914 -0.054 0.000 2.487 30 V HA 0.420 4.540 4.120 0.000 0.000 0.298 30 V C -0.013 176.027 176.094 -0.089 0.000 1.028 30 V CA -0.603 61.659 62.300 -0.064 0.000 0.860 30 V CB 1.673 33.456 31.823 -0.066 0.000 0.991 30 V HN 0.903 nan 8.190 nan 0.000 0.427 31 K N 3.383 123.715 120.400 -0.113 0.000 2.397 31 K HA 0.747 5.068 4.320 0.000 0.000 0.253 31 K C -1.464 174.933 176.600 -0.339 0.000 0.932 31 K CA -0.658 55.472 56.287 -0.261 0.000 0.795 31 K CB 2.622 34.965 32.500 -0.262 0.000 1.159 31 K HN 0.449 nan 8.250 nan 0.000 0.424 32 V N 4.173 123.842 119.914 -0.407 0.000 2.513 32 V HA 0.534 4.654 4.120 0.000 0.000 0.299 32 V C -0.798 175.051 176.094 -0.409 0.000 1.035 32 V CA -0.758 61.422 62.300 -0.200 0.000 0.889 32 V CB 0.754 32.637 31.823 0.099 0.000 0.988 32 V HN 0.550 nan 8.190 nan 0.000 0.440 33 F N 2.460 122.469 119.950 0.098 0.000 2.577 33 F HA 0.668 5.196 4.527 0.000 0.000 0.318 33 F C 0.035 175.868 175.800 0.055 0.000 1.065 33 F CA -0.842 57.233 58.000 0.126 0.000 0.929 33 F CB 2.026 41.072 39.000 0.077 0.000 1.237 33 F HN 0.289 nan 8.300 nan 0.000 0.468 34 K N 2.050 122.541 120.400 0.152 0.000 2.324 34 K HA 0.398 4.718 4.320 0.000 0.000 0.253 34 K C -0.995 175.533 176.600 -0.120 0.000 0.932 34 K CA -0.855 55.233 56.287 -0.330 0.000 0.799 34 K CB 1.831 33.950 32.500 -0.635 0.000 1.154 34 K HN 0.684 nan 8.250 nan 0.000 0.425 35 K N 1.818 122.060 120.400 -0.263 0.000 2.270 35 K HA 0.135 4.455 4.320 0.000 0.000 0.276 35 K C -0.374 176.070 176.600 -0.261 0.000 1.023 35 K CA -0.193 55.899 56.287 -0.324 0.000 0.955 35 K CB 0.836 33.081 32.500 -0.425 0.000 0.975 35 K HN 0.757 nan 8.250 nan 0.000 0.471 36 T N -0.524 113.892 114.554 -0.229 0.000 2.937 36 T HA 0.119 4.469 4.350 0.000 0.000 0.283 36 T C 1.169 175.774 174.700 -0.158 0.000 1.012 36 T CA -0.648 61.356 62.100 -0.159 0.000 0.997 36 T CB 1.421 70.222 68.868 -0.111 0.000 1.136 36 T HN 0.502 nan 8.240 nan 0.000 0.551 37 S N 0.211 115.842 115.700 -0.114 0.000 2.370 37 S HA -0.193 4.277 4.470 0.000 0.000 0.226 37 S C 1.851 176.387 174.600 -0.106 0.000 1.033 37 S CA 1.969 60.109 58.200 -0.100 0.000 1.011 37 S CB -0.833 62.325 63.200 -0.071 0.000 0.852 37 S HN 0.859 nan 8.310 nan 0.000 0.457 38 E N -0.168 119.969 120.200 -0.105 0.000 2.347 38 E HA 0.125 4.475 4.350 0.000 0.000 0.196 38 E C 1.200 177.714 176.600 -0.142 0.000 1.008 38 E CA 0.708 57.046 56.400 -0.103 0.000 0.852 38 E CB -0.534 29.116 29.700 -0.083 0.000 0.783 38 E HN 0.616 nan 8.360 nan 0.000 0.505 39 G N 1.484 110.166 108.800 -0.197 0.000 2.167 39 G HA2 -0.245 3.716 3.960 0.000 0.000 0.194 39 G HA3 -0.245 3.716 3.960 0.000 0.000 0.194 39 G C 0.038 174.701 174.900 -0.394 0.000 1.027 39 G CA 0.216 45.144 45.100 -0.287 0.000 0.717 39 G HN 0.587 nan 8.290 nan 0.000 0.501 40 S N -0.964 114.527 115.700 -0.348 0.000 2.638 40 S HA 0.753 5.223 4.470 0.000 0.000 0.298 40 S C -0.256 174.123 174.600 -0.369 0.000 1.111 40 S CA -0.998 56.998 58.200 -0.339 0.000 1.027 40 S CB 1.402 64.516 63.200 -0.142 0.000 1.064 40 S HN 0.510 nan 8.310 nan 0.000 0.525 41 W N 1.873 123.120 121.300 -0.087 0.000 2.357 41 W HA 0.373 5.033 4.660 0.000 0.000 0.317 41 W C 0.651 177.196 176.519 0.043 0.000 1.101 41 W CA -0.566 56.735 57.345 -0.075 0.000 1.380 41 W CB 0.442 29.733 29.460 -0.282 0.000 1.266 41 W HN 0.796 nan 8.180 nan 0.000 0.419 42 E N 4.406 124.790 120.200 0.307 0.000 2.248 42 E HA 0.505 4.855 4.350 0.000 0.000 0.272 42 E C -2.392 174.442 176.600 0.390 0.000 1.008 42 E CA -2.499 54.067 56.400 0.277 0.000 0.856 42 E CB 1.530 31.318 29.700 0.148 0.000 1.120 42 E HN -0.003 nan 8.360 nan 0.000 0.397 43 P HA 0.069 nan 4.420 nan 0.000 0.280 43 P C -1.030 176.338 177.300 0.115 0.000 1.244 43 P CA -0.212 62.958 63.100 0.117 0.000 0.784 43 P CB 0.594 32.319 31.700 0.042 0.000 0.913 44 F N 2.385 122.271 119.950 -0.107 0.000 2.549 44 F HA 0.575 5.102 4.527 0.000 0.000 0.275 44 F C 0.194 175.973 175.800 -0.035 0.000 0.990 44 F CA 0.545 58.538 58.000 -0.011 0.000 1.274 44 F CB 0.452 39.506 39.000 0.091 0.000 1.064 44 F HN 0.469 nan 8.300 nan 0.000 0.715 45 A N -0.427 122.392 122.820 -0.003 0.000 2.599 45 A HA 0.693 5.014 4.320 0.000 0.000 0.290 45 A C -1.192 176.320 177.584 -0.120 0.000 1.101 45 A CA 0.063 52.047 52.037 -0.089 0.000 0.674 45 A CB 0.780 19.776 19.000 -0.008 0.000 1.277 45 A HN 0.473 nan 8.150 nan 0.000 0.419 46 S N -0.909 114.726 115.700 -0.108 0.000 2.547 46 S HA 0.939 5.409 4.470 0.000 0.000 0.270 46 S C -0.301 174.255 174.600 -0.074 0.000 1.150 46 S CA 0.009 58.143 58.200 -0.109 0.000 0.850 46 S CB 1.182 64.308 63.200 -0.124 0.000 1.118 46 S HN 2.639 nan 8.310 nan 0.000 0.461 47 G N 0.774 109.535 108.800 -0.065 0.000 2.489 47 G HA2 0.601 4.562 3.960 0.000 0.000 0.305 47 G HA3 0.601 4.562 3.960 0.000 0.000 0.305 47 G C -2.297 172.577 174.900 -0.043 0.000 1.311 47 G CA -0.877 44.194 45.100 -0.048 0.000 0.813 47 G HN 0.697 nan 8.290 nan 0.000 0.480 48 K N 0.328 120.708 120.400 -0.033 0.000 2.426 48 K HA 0.573 4.893 4.320 0.000 0.000 0.251 48 K C -0.195 176.386 176.600 -0.031 0.000 0.941 48 K CA -0.628 55.641 56.287 -0.031 0.000 0.808 48 K CB 2.132 34.621 32.500 -0.018 0.000 1.265 48 K HN 0.811 nan 8.250 nan 0.000 0.432 49 T N -0.439 114.089 114.554 -0.044 0.000 2.930 49 T HA 0.343 4.693 4.350 0.000 0.000 0.306 49 T C 0.609 175.298 174.700 -0.017 0.000 1.045 49 T CA -0.713 61.360 62.100 -0.045 0.000 1.134 49 T CB 1.121 69.941 68.868 -0.081 0.000 0.961 49 T HN 0.586 nan 8.240 nan 0.000 0.545 50 A N 2.368 125.190 122.820 0.003 0.000 2.260 50 A HA 0.368 4.688 4.320 0.000 0.000 0.278 50 A C 1.643 179.233 177.584 0.009 0.000 1.269 50 A CA -0.585 51.461 52.037 0.015 0.000 0.824 50 A CB -0.056 18.966 19.000 0.037 0.000 1.238 50 A HN 0.879 nan 8.150 nan 0.000 0.507 51 E N 0.103 120.311 120.200 0.013 0.000 2.268 51 E HA -0.123 4.227 4.350 0.000 0.000 0.195 51 E C 2.183 178.790 176.600 0.012 0.000 0.995 51 E CA 1.471 57.878 56.400 0.011 0.000 0.836 51 E CB -0.416 29.290 29.700 0.010 0.000 0.763 51 E HN 0.706 nan 8.360 nan 0.000 0.491 52 S N -0.682 115.029 115.700 0.019 0.000 2.515 52 S HA 0.067 4.537 4.470 0.000 0.000 0.231 52 S C 1.720 176.325 174.600 0.008 0.000 0.987 52 S CA 0.781 58.995 58.200 0.023 0.000 0.936 52 S CB -0.012 63.217 63.200 0.048 0.000 0.766 52 S HN 0.315 nan 8.310 nan 0.000 0.528 53 G N 0.595 109.390 108.800 -0.008 0.000 2.179 53 G HA2 -0.233 3.727 3.960 0.000 0.000 0.260 53 G HA3 -0.233 3.727 3.960 0.000 0.000 0.260 53 G C -0.272 174.595 174.900 -0.055 0.000 0.977 53 G CA 0.240 45.313 45.100 -0.044 0.000 0.641 53 G HN 0.624 nan 8.290 nan 0.000 0.533 54 E N -0.674 119.512 120.200 -0.024 0.000 2.202 54 E HA 0.678 5.028 4.350 0.000 0.000 0.272 54 E C -0.903 175.649 176.600 -0.081 0.000 0.951 54 E CA -1.049 55.306 56.400 -0.075 0.000 0.813 54 E CB 2.321 32.017 29.700 -0.007 0.000 1.151 54 E HN 0.172 nan 8.360 nan 0.000 0.398 55 L N 2.834 123.932 121.223 -0.209 0.000 2.343 55 L HA 0.369 4.709 4.340 0.000 0.000 0.278 55 L C -1.490 175.217 176.870 -0.271 0.000 0.996 55 L CA -0.298 54.457 54.840 -0.142 0.000 0.831 55 L CB 0.620 42.615 42.059 -0.107 0.000 1.232 55 L HN 0.544 nan 8.230 nan 0.000 0.413 56 H N 2.729 121.779 119.070 -0.034 0.000 2.651 56 H HA 0.735 5.291 4.556 0.000 0.000 0.353 56 H C 0.801 176.106 175.328 -0.038 0.000 1.178 56 H CA -0.210 55.818 56.048 -0.034 0.000 1.224 56 H CB 1.787 31.535 29.762 -0.025 0.000 1.702 56 H HN 0.761 nan 8.280 nan 0.000 0.550 57 G N 0.479 109.333 108.800 0.090 0.000 2.176 57 G HA2 -0.279 3.681 3.960 0.000 0.000 0.252 57 G HA3 -0.279 3.681 3.960 0.000 0.000 0.252 57 G C 0.772 175.665 174.900 -0.012 0.000 1.024 57 G CA 0.574 45.691 45.100 0.029 0.000 0.755 57 G HN 0.540 nan 8.290 nan 0.000 0.507 58 L N -1.080 120.126 121.223 -0.029 0.000 2.141 58 L HA 0.220 4.560 4.340 0.000 0.000 0.209 58 L C 1.727 178.573 176.870 -0.039 0.000 1.094 58 L CA 1.969 56.787 54.840 -0.037 0.000 0.763 58 L CB -0.054 41.985 42.059 -0.034 0.000 0.908 58 L HN 0.507 nan 8.230 nan 0.000 0.437 59 T N -2.520 112.013 114.554 -0.036 0.000 2.648 59 T HA 0.429 4.780 4.350 0.000 0.000 0.304 59 T C -1.023 173.670 174.700 -0.011 0.000 1.312 59 T CA -0.053 62.041 62.100 -0.011 0.000 1.023 59 T CB 1.465 70.430 68.868 0.161 0.000 1.612 59 T HN 0.146 nan 8.240 nan 0.000 0.487 60 T N -1.114 113.463 114.554 0.038 0.000 2.887 60 T HA 0.491 4.841 4.350 0.000 0.000 0.292 60 T C 0.360 175.112 174.700 0.087 0.000 1.087 60 T CA -0.607 61.510 62.100 0.029 0.000 1.009 60 T CB 1.521 70.400 68.868 0.018 0.000 1.203 60 T HN 0.476 nan 8.240 nan 0.000 0.518 61 D N 0.173 120.594 120.400 0.036 0.000 2.149 61 D HA -0.115 4.525 4.640 0.000 0.000 0.198 61 D C 1.655 177.963 176.300 0.013 0.000 0.990 61 D CA 1.471 55.490 54.000 0.032 0.000 0.839 61 D CB 0.117 40.900 40.800 -0.028 0.000 0.948 61 D HN 0.766 nan 8.370 nan 0.000 0.460 62 E N 0.946 121.156 120.200 0.016 0.000 2.152 62 E HA -0.104 4.247 4.350 0.000 0.000 0.192 62 E C 1.778 178.428 176.600 0.084 0.000 0.983 62 E CA 1.020 57.426 56.400 0.012 0.000 0.818 62 E CB 0.190 29.897 29.700 0.011 0.000 0.758 62 E HN 0.146 nan 8.360 nan 0.000 0.467 63 K N -0.726 119.760 120.400 0.143 0.000 2.186 63 K HA -0.010 4.310 4.320 0.000 0.000 0.202 63 K C 0.353 177.251 176.600 0.496 0.000 1.052 63 K CA 0.230 56.655 56.287 0.231 0.000 0.965 63 K CB -0.018 32.557 32.500 0.126 0.000 0.746 63 K HN 0.062 nan 8.250 nan 0.000 0.457 64 F N 3.465 123.587 119.950 0.286 0.000 2.678 64 F HA 0.060 4.587 4.527 0.000 0.000 0.358 64 F C 0.174 176.096 175.800 0.204 0.000 1.256 64 F CA -1.387 56.768 58.000 0.260 0.000 1.278 64 F CB -0.527 38.524 39.000 0.085 0.000 1.681 64 F HN -0.267 nan 8.300 nan 0.000 0.661 65 V N 1.176 121.163 119.914 0.123 0.000 3.295 65 V HA 0.346 4.466 4.120 0.000 0.000 0.308 65 V C 0.492 176.562 176.094 -0.041 0.000 1.068 65 V CA -1.144 61.217 62.300 0.102 0.000 1.062 65 V CB 0.858 32.764 31.823 0.138 0.000 1.162 65 V HN 0.515 nan 8.190 nan 0.000 0.456 66 E N 0.387 120.581 120.200 -0.011 0.000 2.452 66 E HA 0.455 4.805 4.350 0.000 0.000 0.261 66 E C 0.122 176.686 176.600 -0.060 0.000 0.987 66 E CA 0.849 57.202 56.400 -0.079 0.000 0.926 66 E CB 0.087 29.739 29.700 -0.080 0.000 0.934 66 E HN 1.291 nan 8.360 nan 0.000 0.452 67 G N 1.512 110.278 108.800 -0.057 0.000 2.313 67 G HA2 0.178 4.138 3.960 0.000 0.000 0.296 67 G HA3 0.178 4.138 3.960 0.000 0.000 0.296 67 G C -1.472 173.341 174.900 -0.145 0.000 1.356 67 G CA -0.608 44.399 45.100 -0.155 0.000 0.833 67 G HN 0.452 nan 8.290 nan 0.000 0.552 68 V N 0.887 120.646 119.914 -0.259 0.000 2.383 68 V HA 0.588 4.708 4.120 0.000 0.000 0.275 68 V C -0.752 175.149 176.094 -0.322 0.000 1.036 68 V CA -0.377 61.801 62.300 -0.203 0.000 0.889 68 V CB 0.447 32.184 31.823 -0.143 0.000 0.985 68 V HN 0.557 nan 8.190 nan 0.000 0.459 69 Y N 3.452 123.489 120.300 -0.439 0.000 2.549 69 Y HA 0.727 5.277 4.550 0.000 0.000 0.339 69 Y C 0.323 176.074 175.900 -0.249 0.000 1.053 69 Y CA -1.008 56.849 58.100 -0.405 0.000 1.105 69 Y CB 1.812 39.849 38.460 -0.706 0.000 1.258 69 Y HN 0.519 nan 8.280 nan 0.000 0.478 70 R N 1.340 121.908 120.500 0.113 0.000 2.483 70 R HA 0.704 5.044 4.340 0.000 0.000 0.303 70 R C -2.384 173.998 176.300 0.137 0.000 0.987 70 R CA -0.527 55.600 56.100 0.045 0.000 0.881 70 R CB 1.159 31.221 30.300 -0.396 0.000 1.177 70 R HN 0.563 nan 8.270 nan 0.000 0.451 71 V N 4.140 124.156 119.914 0.169 0.000 2.347 71 V HA 0.311 4.431 4.120 0.000 0.000 0.280 71 V C -0.196 175.934 176.094 0.060 0.000 1.021 71 V CA -0.521 61.857 62.300 0.130 0.000 0.847 71 V CB 1.358 33.284 31.823 0.173 0.000 0.990 71 V HN 0.756 nan 8.190 nan 0.000 0.444 72 E N 5.189 125.403 120.200 0.024 0.000 2.145 72 E HA 0.529 4.879 4.350 0.000 0.000 0.270 72 E C -1.353 175.229 176.600 -0.031 0.000 0.906 72 E CA -0.647 55.735 56.400 -0.030 0.000 0.761 72 E CB 1.338 30.985 29.700 -0.089 0.000 1.116 72 E HN 0.625 nan 8.360 nan 0.000 0.408 73 L N 3.811 125.017 121.223 -0.028 0.000 2.275 73 L HA 0.275 4.615 4.340 0.000 0.000 0.288 73 L C 0.198 177.072 176.870 0.007 0.000 1.046 73 L CA -0.787 54.027 54.840 -0.043 0.000 0.805 73 L CB 1.085 43.089 42.059 -0.092 0.000 1.193 73 L HN 0.502 nan 8.230 nan 0.000 0.426 74 D N 2.037 122.445 120.400 0.013 0.000 2.551 74 D HA -0.001 4.639 4.640 0.000 0.000 0.223 74 D C 1.436 177.788 176.300 0.087 0.000 1.144 74 D CA -0.085 53.958 54.000 0.072 0.000 1.025 74 D CB 0.667 41.499 40.800 0.053 0.000 1.085 74 D HN 0.675 nan 8.370 nan 0.000 0.506 75 T N -0.375 114.244 114.554 0.109 0.000 2.951 75 T HA -0.138 4.212 4.350 0.000 0.000 0.268 75 T C 1.767 176.652 174.700 0.309 0.000 1.073 75 T CA 0.690 62.886 62.100 0.160 0.000 1.134 75 T CB 0.102 69.078 68.868 0.181 0.000 0.884 75 T HN 0.240 nan 8.240 nan 0.000 0.479 76 K N 1.075 121.627 120.400 0.253 0.000 2.026 76 K HA -0.069 4.251 4.320 0.000 0.000 0.208 76 K C 2.570 179.288 176.600 0.196 0.000 1.048 76 K CA 1.490 57.916 56.287 0.232 0.000 0.929 76 K CB -0.314 32.276 32.500 0.151 0.000 0.713 76 K HN 0.345 nan 8.250 nan 0.000 0.439 77 S N 0.152 115.940 115.700 0.146 0.000 2.382 77 S HA -0.169 4.301 4.470 0.000 0.000 0.228 77 S C 1.583 176.235 174.600 0.088 0.000 1.027 77 S CA 1.204 59.464 58.200 0.100 0.000 0.991 77 S CB -0.477 62.769 63.200 0.077 0.000 0.823 77 S HN 0.410 nan 8.310 nan 0.000 0.469 78 Y N 0.980 121.256 120.300 -0.042 0.000 2.097 78 Y HA -0.234 4.316 4.550 -0.000 0.000 0.282 78 Y C 1.896 177.695 175.900 -0.168 0.000 1.152 78 Y CA 1.477 59.474 58.100 -0.172 0.000 1.136 78 Y CB -0.655 37.605 38.460 -0.333 0.000 0.975 78 Y HN 0.276 nan 8.280 nan 0.000 0.498 79 W N 0.709 122.018 121.300 0.014 0.000 2.388 79 W HA -0.114 4.545 4.660 -0.000 0.000 0.294 79 W C 2.453 178.913 176.519 -0.098 0.000 1.212 79 W CA 1.397 58.696 57.345 -0.076 0.000 1.271 79 W CB -0.208 29.284 29.460 0.054 0.000 1.126 79 W HN -0.068 nan 8.180 nan 0.000 0.535 80 K N -0.454 120.039 120.400 0.155 0.000 2.057 80 K HA -0.138 4.182 4.320 0.000 0.000 0.207 80 K C 1.846 178.452 176.600 0.011 0.000 1.049 80 K CA 1.897 58.231 56.287 0.077 0.000 0.931 80 K CB -0.657 31.881 32.500 0.064 0.000 0.714 80 K HN 0.008 nan 8.250 nan 0.000 0.440 81 T N 1.636 116.160 114.554 -0.049 0.000 2.803 81 T HA -0.090 4.260 4.350 0.000 0.000 0.269 81 T C 1.414 176.052 174.700 -0.103 0.000 1.052 81 T CA 0.980 63.029 62.100 -0.086 0.000 1.136 81 T CB -0.040 68.750 68.868 -0.129 0.000 0.864 81 T HN 0.140 nan 8.240 nan 0.000 0.467 82 L N 0.434 121.574 121.223 -0.139 0.000 2.627 82 L HA 0.289 4.629 4.340 0.000 0.000 0.232 82 L C 1.723 178.602 176.870 0.016 0.000 1.150 82 L CA 0.069 54.857 54.840 -0.086 0.000 0.917 82 L CB -0.458 41.518 42.059 -0.139 0.000 1.104 82 L HN 0.418 nan 8.230 nan 0.000 0.445 83 G N 1.035 109.850 108.800 0.025 0.000 2.160 83 G HA2 -0.284 3.677 3.960 0.000 0.000 0.251 83 G HA3 -0.284 3.677 3.960 0.000 0.000 0.251 83 G C 0.096 175.036 174.900 0.067 0.000 1.008 83 G CA 0.049 45.173 45.100 0.041 0.000 0.724 83 G HN 0.352 nan 8.290 nan 0.000 0.514 84 I N 1.199 121.836 120.570 0.113 0.000 2.474 84 I HA 0.424 4.594 4.170 0.000 0.000 0.294 84 I C 0.575 176.742 176.117 0.084 0.000 1.005 84 I CA -0.705 60.661 61.300 0.110 0.000 1.113 84 I CB 2.133 40.238 38.000 0.176 0.000 1.289 84 I HN 0.231 nan 8.210 nan 0.000 0.436 85 S N 6.730 122.439 115.700 0.016 0.000 2.409 85 S HA 0.483 4.954 4.470 0.000 0.000 0.308 85 S C -2.121 172.401 174.600 -0.130 0.000 1.080 85 S CA -1.109 57.079 58.200 -0.019 0.000 1.081 85 S CB 0.204 63.397 63.200 -0.011 0.000 1.009 85 S HN 0.393 nan 8.310 nan 0.000 0.502 86 P HA 0.327 nan 4.420 nan 0.000 0.280 86 P C 0.287 177.367 177.300 -0.365 0.000 1.272 86 P CA -0.827 62.081 63.100 -0.320 0.000 0.819 86 P CB 0.715 32.355 31.700 -0.101 0.000 1.122 87 F N 0.266 119.787 119.950 -0.715 0.000 2.147 87 F HA 0.037 4.564 4.527 0.001 0.000 0.291 87 F C 1.059 176.593 175.800 -0.444 0.000 1.093 87 F CA 0.927 58.499 58.000 -0.713 0.000 1.263 87 F CB -0.586 37.833 39.000 -0.969 0.000 1.036 87 F HN 0.299 nan 8.300 nan 0.000 0.481 88 H N 0.424 119.478 119.070 -0.025 0.000 2.562 88 H HA 0.138 4.694 4.556 0.000 0.000 0.352 88 H C 1.136 176.364 175.328 -0.167 0.000 1.125 88 H CA -0.146 55.850 56.048 -0.086 0.000 1.379 88 H CB 0.719 30.542 29.762 0.100 0.000 1.464 88 H HN 0.085 nan 8.280 nan 0.000 0.563 89 E N 1.786 121.866 120.200 -0.200 0.000 2.208 89 E HA -0.011 4.339 4.350 0.000 0.000 0.193 89 E C -0.310 176.290 176.600 -0.000 0.000 0.988 89 E CA 0.837 57.133 56.400 -0.173 0.000 0.828 89 E CB 0.232 29.764 29.700 -0.280 0.000 0.763 89 E HN 0.508 nan 8.360 nan 0.000 0.478 90 F N -2.356 117.627 119.950 0.055 0.000 2.978 90 F HA 0.610 5.138 4.527 0.000 0.000 0.324 90 F C -1.736 173.981 175.800 -0.139 0.000 1.157 90 F CA -1.690 56.298 58.000 -0.020 0.000 0.879 90 F CB 0.762 39.743 39.000 -0.033 0.000 1.364 90 F HN -0.235 nan 8.300 nan 0.000 0.465 91 A N 1.479 124.329 122.820 0.051 0.000 2.332 91 A HA 0.686 5.006 4.320 0.000 0.000 0.300 91 A C -1.719 175.866 177.584 0.001 0.000 1.153 91 A CA -0.380 51.475 52.037 -0.303 0.000 0.764 91 A CB 0.487 18.930 19.000 -0.928 0.000 1.174 91 A HN 0.844 nan 8.150 nan 0.000 0.467 92 D N 1.226 121.708 120.400 0.138 0.000 2.340 92 D HA 0.585 5.226 4.640 0.000 0.000 0.240 92 D C -0.891 175.487 176.300 0.130 0.000 1.001 92 D CA -0.678 53.389 54.000 0.111 0.000 0.888 92 D CB 1.771 42.625 40.800 0.090 0.000 1.310 92 D HN 0.180 nan 8.370 nan 0.000 0.474 93 V N 0.675 120.671 119.914 0.137 0.000 2.443 93 V HA 0.369 4.489 4.120 0.000 0.000 0.293 93 V C -0.236 176.046 176.094 0.313 0.000 1.021 93 V CA -0.864 61.559 62.300 0.205 0.000 0.848 93 V CB 1.655 33.577 31.823 0.166 0.000 0.998 93 V HN 0.511 nan 8.190 nan 0.000 0.424 94 V N 6.421 126.522 119.914 0.313 0.000 2.459 94 V HA 0.776 4.896 4.120 0.000 0.000 0.295 94 V C -0.539 175.804 176.094 0.415 0.000 1.029 94 V CA -0.472 62.014 62.300 0.310 0.000 0.874 94 V CB 1.303 33.271 31.823 0.241 0.000 0.985 94 V HN 0.859 nan 8.190 nan 0.000 0.438 95 F N 1.002 121.030 119.950 0.131 0.000 2.719 95 F HA 0.690 5.218 4.527 0.001 0.000 0.309 95 F C -0.518 175.339 175.800 0.095 0.000 1.138 95 F CA -0.931 57.129 58.000 0.100 0.000 0.943 95 F CB 1.142 40.188 39.000 0.078 0.000 1.304 95 F HN 0.242 nan 8.300 nan 0.000 0.445 96 T N 2.225 116.866 114.554 0.144 0.000 2.817 96 T HA 0.727 5.077 4.350 0.000 0.000 0.293 96 T C -0.178 174.587 174.700 0.109 0.000 0.964 96 T CA 0.026 62.152 62.100 0.044 0.000 1.085 96 T CB 0.999 69.906 68.868 0.066 0.000 0.921 96 T HN 0.935 nan 8.240 nan 0.000 0.502 97 A N 3.474 126.262 122.820 -0.054 0.000 2.350 97 A HA 0.676 4.997 4.320 0.000 0.000 0.324 97 A C 0.508 178.039 177.584 -0.089 0.000 1.118 97 A CA -0.884 51.083 52.037 -0.116 0.000 0.783 97 A CB 0.449 19.038 19.000 -0.685 0.000 1.236 97 A HN 0.802 nan 8.150 nan 0.000 0.457 98 N N 0.909 119.664 118.700 0.091 0.000 2.714 98 N HA -0.187 4.553 4.740 0.000 0.000 0.250 98 N C 0.501 175.930 175.510 -0.135 0.000 1.117 98 N CA 1.379 54.394 53.050 -0.059 0.000 0.719 98 N CB -0.867 37.507 38.487 -0.189 0.000 1.081 98 N HN 0.925 nan 8.380 nan 0.000 0.557 99 D N -0.559 119.820 120.400 -0.035 0.000 2.162 99 D HA -0.068 4.573 4.640 0.000 0.000 0.203 99 D C 0.519 176.790 176.300 -0.048 0.000 0.967 99 D CA 1.034 55.009 54.000 -0.042 0.000 0.840 99 D CB -0.245 40.555 40.800 -0.000 0.000 0.972 99 D HN 0.336 nan 8.370 nan 0.000 0.482 100 S N -0.070 115.616 115.700 -0.023 0.000 2.269 100 S HA 0.575 5.045 4.470 0.000 0.000 0.194 100 S C 0.434 175.017 174.600 -0.028 0.000 1.547 100 S CA -0.260 57.926 58.200 -0.023 0.000 1.186 100 S CB 0.761 63.962 63.200 0.003 0.000 1.069 100 S HN 0.658 nan 8.310 nan 0.000 0.473 101 G N 2.265 111.019 108.800 -0.077 0.000 2.716 101 G HA2 -0.120 3.840 3.960 0.000 0.000 0.686 101 G HA3 -0.120 3.840 3.960 0.000 0.000 0.686 101 G C -0.899 173.956 174.900 -0.074 0.000 1.337 101 G CA -1.023 44.042 45.100 -0.059 0.000 0.829 101 G HN 0.779 nan 8.290 nan 0.000 0.599 102 H N 2.314 121.435 119.070 0.086 0.000 2.690 102 H HA 0.453 5.009 4.556 0.000 0.000 0.314 102 H C 1.002 176.432 175.328 0.170 0.000 1.069 102 H CA 0.159 56.282 56.048 0.125 0.000 1.436 102 H CB 0.896 30.729 29.762 0.118 0.000 1.462 102 H HN 0.451 nan 8.280 nan 0.000 0.511 103 R N 1.779 122.479 120.500 0.333 0.000 2.912 103 R HA 0.319 4.659 4.340 0.000 0.000 0.262 103 R C -0.693 175.790 176.300 0.305 0.000 1.057 103 R CA -1.084 55.157 56.100 0.235 0.000 0.981 103 R CB 1.118 31.371 30.300 -0.078 0.000 1.201 103 R HN 0.632 nan 8.270 nan 0.000 0.484 104 H N 0.064 119.098 119.070 -0.060 0.000 2.458 104 H HA 0.426 4.982 4.556 0.000 0.000 0.330 104 H C -0.812 174.395 175.328 -0.202 0.000 1.111 104 H CA -0.118 55.922 56.048 -0.014 0.000 1.245 104 H CB 0.719 30.474 29.762 -0.011 0.000 1.456 104 H HN 0.297 nan 8.280 nan 0.000 0.488 105 Y N 0.653 120.988 120.300 0.058 0.000 2.393 105 Y HA 0.430 4.980 4.550 0.000 0.000 0.341 105 Y C 0.114 175.966 175.900 -0.080 0.000 0.988 105 Y CA -0.701 57.389 58.100 -0.017 0.000 1.078 105 Y CB 1.925 40.376 38.460 -0.016 0.000 1.203 105 Y HN 0.507 nan 8.280 nan 0.000 0.453 106 T N 4.993 119.571 114.554 0.040 0.000 2.809 106 T HA 0.475 4.825 4.350 0.000 0.000 0.284 106 T C -0.623 174.046 174.700 -0.052 0.000 0.992 106 T CA -0.548 61.539 62.100 -0.022 0.000 0.957 106 T CB 0.537 69.386 68.868 -0.032 0.000 0.942 106 T HN 0.257 nan 8.240 nan 0.000 0.439 107 I N 3.423 123.949 120.570 -0.074 0.000 2.307 107 I HA 0.505 4.675 4.170 0.000 0.000 0.289 107 I C 0.552 176.631 176.117 -0.063 0.000 1.021 107 I CA -0.853 60.395 61.300 -0.085 0.000 1.224 107 I CB 0.269 38.218 38.000 -0.085 0.000 1.376 107 I HN 0.664 nan 8.210 nan 0.000 0.470 108 A N 5.693 128.485 122.820 -0.047 0.000 2.312 108 A HA 0.922 5.242 4.320 0.000 0.000 0.326 108 A C -0.199 177.378 177.584 -0.013 0.000 1.172 108 A CA -0.408 51.608 52.037 -0.034 0.000 0.821 108 A CB 1.269 20.254 19.000 -0.025 0.000 1.166 108 A HN 0.814 nan 8.150 nan 0.000 0.493 109 A N 1.135 123.947 122.820 -0.014 0.000 2.515 109 A HA 0.703 5.023 4.320 0.000 0.000 0.298 109 A C -1.540 176.058 177.584 0.024 0.000 1.059 109 A CA -0.416 51.631 52.037 0.018 0.000 0.698 109 A CB 1.389 20.383 19.000 -0.010 0.000 1.289 109 A HN 1.605 nan 8.150 nan 0.000 0.404 110 L N 2.214 123.486 121.223 0.081 0.000 2.349 110 L HA 0.700 5.040 4.340 0.000 0.000 0.278 110 L C -1.432 175.545 176.870 0.179 0.000 0.996 110 L CA -0.255 54.644 54.840 0.098 0.000 0.825 110 L CB 1.192 43.306 42.059 0.093 0.000 1.243 110 L HN 0.626 nan 8.230 nan 0.000 0.412 111 L N 4.229 125.573 121.223 0.202 0.000 2.307 111 L HA 0.694 5.034 4.340 0.000 0.000 0.284 111 L C -0.088 177.126 176.870 0.574 0.000 1.023 111 L CA -0.361 54.710 54.840 0.385 0.000 0.810 111 L CB 1.773 44.023 42.059 0.320 0.000 1.231 111 L HN 0.620 nan 8.230 nan 0.000 0.423 112 S N 2.079 118.091 115.700 0.519 0.000 2.634 112 S HA 0.463 4.933 4.470 0.000 0.000 0.296 112 S C -1.995 172.556 174.600 -0.082 0.000 1.104 112 S CA -1.063 57.318 58.200 0.302 0.000 0.920 112 S CB 2.311 65.608 63.200 0.161 0.000 1.111 112 S HN 0.365 nan 8.310 nan 0.000 0.493 113 P HA -0.086 nan 4.420 nan 0.000 0.216 113 P C 0.086 177.150 177.300 -0.393 0.000 1.153 113 P CA 1.522 64.069 63.100 -0.921 0.000 0.858 113 P CB 0.038 31.350 31.700 -0.647 0.000 0.789 114 Y N -2.135 118.061 120.300 -0.174 0.000 2.660 114 Y HA 0.467 5.017 4.550 0.000 0.000 0.254 114 Y C 0.626 176.518 175.900 -0.014 0.000 1.176 114 Y CA -0.093 57.913 58.100 -0.157 0.000 1.195 114 Y CB 0.657 38.964 38.460 -0.255 0.000 1.190 114 Y HN -0.174 nan 8.280 nan 0.000 0.535 115 S N 0.089 115.966 115.700 0.294 0.000 2.537 115 S HA 0.621 5.091 4.470 0.000 0.000 0.271 115 S C -1.780 173.019 174.600 0.332 0.000 1.148 115 S CA -0.545 57.808 58.200 0.254 0.000 0.868 115 S CB 0.732 63.993 63.200 0.103 0.000 1.115 115 S HN 0.207 nan 8.310 nan 0.000 0.461 116 Y N 0.065 120.433 120.300 0.113 0.000 2.571 116 Y HA 0.849 5.399 4.550 0.000 0.000 0.341 116 Y C -0.595 175.324 175.900 0.031 0.000 1.076 116 Y CA -0.931 57.210 58.100 0.069 0.000 1.029 116 Y CB 1.189 39.669 38.460 0.034 0.000 1.308 116 Y HN 0.492 nan 8.280 nan 0.000 0.461 117 S N 0.937 116.740 115.700 0.171 0.000 2.536 117 S HA 0.753 5.223 4.470 0.000 0.000 0.298 117 S C -1.242 173.454 174.600 0.159 0.000 1.083 117 S CA -0.346 57.906 58.200 0.087 0.000 0.995 117 S CB 1.694 64.925 63.200 0.051 0.000 1.058 117 S HN 0.959 nan 8.310 nan 0.000 0.488 118 T N 2.435 117.061 114.554 0.120 0.000 2.916 118 T HA 0.717 5.067 4.350 0.000 0.000 0.298 118 T C -1.354 173.372 174.700 0.044 0.000 1.031 118 T CA -0.265 61.895 62.100 0.099 0.000 0.993 118 T CB 1.381 70.334 68.868 0.142 0.000 1.045 118 T HN 0.635 nan 8.240 nan 0.000 0.454 119 T N 2.664 117.227 114.554 0.016 0.000 2.900 119 T HA 0.787 5.137 4.350 0.000 0.000 0.295 119 T C -0.882 173.798 174.700 -0.033 0.000 1.044 119 T CA -0.743 61.354 62.100 -0.005 0.000 0.995 119 T CB 1.688 70.554 68.868 -0.003 0.000 1.072 119 T HN 0.850 nan 8.240 nan 0.000 0.473 120 A N 1.819 124.611 122.820 -0.045 0.000 2.318 120 A HA 0.757 5.077 4.320 0.000 0.000 0.324 120 A C -0.618 176.938 177.584 -0.047 0.000 1.170 120 A CA -0.649 51.344 52.037 -0.073 0.000 0.810 120 A CB 0.746 19.679 19.000 -0.111 0.000 1.198 120 A HN 0.681 nan 8.150 nan 0.000 0.484 121 V N 3.548 123.433 119.914 -0.048 0.000 2.357 121 V HA 0.440 4.560 4.120 0.000 0.000 0.284 121 V C -0.315 175.729 176.094 -0.083 0.000 1.018 121 V CA -0.448 61.821 62.300 -0.051 0.000 0.841 121 V CB 1.239 33.038 31.823 -0.039 0.000 0.991 121 V HN 0.637 nan 8.190 nan 0.000 0.437 122 V N 4.586 124.430 119.914 -0.117 0.000 2.555 122 V HA 0.827 4.947 4.120 0.000 0.000 0.302 122 V C 0.141 176.142 176.094 -0.156 0.000 1.038 122 V CA -0.172 61.991 62.300 -0.228 0.000 0.887 122 V CB 1.938 33.598 31.823 -0.271 0.000 0.991 122 V HN 1.038 nan 8.190 nan 0.000 0.434 123 S N 0.000 115.606 115.700 -0.157 0.000 2.498 123 S HA 0.000 4.470 4.470 0.000 0.000 0.327 123 S CA 0.000 58.137 58.200 -0.105 0.000 1.107 123 S CB 0.000 63.141 63.200 -0.099 0.000 0.593 123 S HN 0.000 nan 8.310 nan 0.000 0.517