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 1vt2_1_R DATA FIRST_RESID 1 DATA SEQUENCE MYAVFQSGGK QHRVSEGQTV RLEKLDIATG ETVEFAEVLM IANGEEVKIG DATA SEQUENCE VPFVDGGVIK AEVVAHGRGE KVKIVKFRRR KHYRKQQGHR QWFTDVKITG DATA SEQUENCE ISA 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 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.229 55.300 -0.118 0.000 0.988 1 M CB 0.000 32.573 32.600 -0.044 0.000 1.302 2 Y N 0.637 120.963 120.300 0.043 0.000 2.158 2 Y HA 0.655 5.205 4.550 -0.000 0.000 0.365 2 Y C 1.129 177.073 175.900 0.074 0.000 1.301 2 Y CA -0.337 57.797 58.100 0.056 0.000 1.735 2 Y CB 0.492 38.982 38.460 0.049 0.000 1.509 2 Y HN 0.567 nan 8.280 nan 0.000 0.657 3 A N -0.454 122.547 122.820 0.303 0.000 2.051 3 A HA 0.372 4.692 4.320 -0.000 0.000 0.234 3 A C -0.883 176.875 177.584 0.290 0.000 2.211 3 A CA -0.236 51.944 52.037 0.239 0.000 1.967 3 A CB -1.175 17.937 19.000 0.188 0.000 0.646 3 A HN 0.804 nan 8.150 nan 0.000 0.933 4 V N -0.023 120.006 119.914 0.192 0.000 2.788 4 V HA 0.762 4.882 4.120 -0.000 0.000 0.307 4 V C 0.006 176.241 176.094 0.236 0.000 1.069 4 V CA 0.977 63.343 62.300 0.110 0.000 1.173 4 V CB 0.013 31.833 31.823 -0.005 0.000 0.925 4 V HN 1.498 nan 8.190 nan 0.000 0.492 5 F N 0.950 120.919 119.950 0.032 0.000 3.016 5 F HA 0.791 5.318 4.527 -0.000 0.000 0.324 5 F C -0.708 175.122 175.800 0.051 0.000 1.196 5 F CA -1.292 56.726 58.000 0.029 0.000 0.929 5 F CB 1.529 40.434 39.000 -0.158 0.000 1.440 5 F HN 0.665 nan 8.300 nan 0.000 0.505 6 Q N 1.304 121.271 119.800 0.280 0.000 2.309 6 Q HA 0.723 5.063 4.340 -0.000 0.000 0.264 6 Q C -0.747 175.394 176.000 0.235 0.000 1.008 6 Q CA 0.102 56.013 55.803 0.180 0.000 0.853 6 Q CB 2.167 31.093 28.738 0.313 0.000 1.314 6 Q HN 0.998 nan 8.270 nan 0.000 0.448 7 S N 1.729 117.514 115.700 0.142 0.000 4.344 7 S HA 0.624 5.094 4.470 -0.000 0.000 0.236 7 S C 1.198 175.908 174.600 0.184 0.000 1.105 7 S CA -0.207 58.117 58.200 0.208 0.000 1.634 7 S CB -0.370 62.927 63.200 0.163 0.000 1.220 7 S HN 0.732 nan 8.310 nan 0.000 0.740 8 G N 1.135 110.041 108.800 0.175 0.000 2.900 8 G HA2 0.218 4.178 3.960 -0.000 0.000 0.212 8 G HA3 0.218 4.178 3.960 -0.000 0.000 0.212 8 G C 0.930 175.900 174.900 0.117 0.000 1.359 8 G CA 1.026 46.215 45.100 0.148 0.000 0.800 8 G HN 1.578 nan 8.290 nan 0.000 0.680 9 G N -1.077 107.779 108.800 0.092 0.000 4.424 9 G HA2 0.569 4.529 3.960 -0.000 0.000 0.287 9 G HA3 0.569 4.529 3.960 -0.000 0.000 0.287 9 G C -0.274 174.640 174.900 0.023 0.000 1.023 9 G CA -0.112 45.024 45.100 0.061 0.000 0.790 9 G HN 0.582 nan 8.290 nan 0.000 0.468 10 K N -0.561 119.845 120.400 0.009 0.000 2.533 10 K HA 0.624 4.944 4.320 -0.000 0.000 0.284 10 K C -0.523 175.984 176.600 -0.155 0.000 1.025 10 K CA -0.781 55.453 56.287 -0.088 0.000 0.900 10 K CB 0.965 33.377 32.500 -0.146 0.000 1.519 10 K HN 0.095 nan 8.250 nan 0.000 0.432 11 Q N 0.178 119.796 119.800 -0.304 0.000 2.385 11 Q HA 0.548 4.888 4.340 -0.000 0.000 0.262 11 Q C -0.824 174.759 176.000 -0.696 0.000 1.050 11 Q CA -1.068 54.501 55.803 -0.390 0.000 0.903 11 Q CB 1.763 30.344 28.738 -0.262 0.000 1.325 11 Q HN 0.470 nan 8.270 nan 0.000 0.485 12 H N 0.281 118.978 119.070 -0.622 0.000 3.029 12 H HA 0.229 4.785 4.556 -0.000 0.000 0.358 12 H C -1.204 173.955 175.328 -0.281 0.000 1.129 12 H CA -0.654 55.124 56.048 -0.450 0.000 1.230 12 H CB 1.950 31.403 29.762 -0.514 0.000 1.827 12 H HN 0.360 nan 8.280 nan 0.000 0.530 13 R N 2.671 123.143 120.500 -0.047 0.000 2.202 13 R HA 0.372 4.712 4.340 -0.000 0.000 0.334 13 R C -1.409 174.962 176.300 0.117 0.000 1.036 13 R CA -0.410 55.690 56.100 0.001 0.000 0.878 13 R CB 0.604 30.850 30.300 -0.090 0.000 1.067 13 R HN 0.357 nan 8.270 nan 0.000 0.457 14 V N 4.097 124.126 119.914 0.193 0.000 2.569 14 V HA 0.215 4.335 4.120 -0.000 0.000 0.301 14 V C 0.109 176.316 176.094 0.189 0.000 1.044 14 V CA -0.369 62.049 62.300 0.197 0.000 0.874 14 V CB 2.068 34.031 31.823 0.234 0.000 1.002 14 V HN 0.995 nan 8.190 nan 0.000 0.424 15 S N 4.530 120.322 115.700 0.153 0.000 2.536 15 S HA 0.291 4.761 4.470 -0.000 0.000 0.248 15 S C 0.125 174.771 174.600 0.077 0.000 1.287 15 S CA 0.347 58.612 58.200 0.108 0.000 0.978 15 S CB 0.392 63.637 63.200 0.075 0.000 0.992 15 S HN 0.945 nan 8.310 nan 0.000 0.539 16 E N -0.530 119.698 120.200 0.046 0.000 2.092 16 E HA 0.566 4.916 4.350 -0.000 0.000 0.271 16 E C 0.277 176.891 176.600 0.024 0.000 0.919 16 E CA -0.453 55.966 56.400 0.031 0.000 0.760 16 E CB 0.753 30.464 29.700 0.019 0.000 1.106 16 E HN 0.902 nan 8.360 nan 0.000 0.408 17 G N 3.422 112.236 108.800 0.024 0.000 2.227 17 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.168 17 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.168 17 G C -0.132 174.782 174.900 0.023 0.000 1.006 17 G CA -0.063 45.048 45.100 0.018 0.000 0.684 17 G HN 0.641 nan 8.290 nan 0.000 0.489 18 Q N 1.305 121.125 119.800 0.033 0.000 2.257 18 Q HA 0.690 5.030 4.340 -0.000 0.000 0.255 18 Q C -0.131 175.891 176.000 0.036 0.000 0.920 18 Q CA -0.431 55.395 55.803 0.038 0.000 0.927 18 Q CB 1.316 30.085 28.738 0.052 0.000 1.229 18 Q HN 0.049 nan 8.270 nan 0.000 0.433 19 T N 1.918 116.491 114.554 0.031 0.000 2.906 19 T HA 0.254 4.604 4.350 -0.000 0.000 0.320 19 T C -0.203 174.518 174.700 0.035 0.000 1.088 19 T CA -0.154 61.959 62.100 0.023 0.000 1.120 19 T CB 0.589 69.472 68.868 0.025 0.000 1.000 19 T HN 0.483 nan 8.240 nan 0.000 0.550 20 V N 2.351 122.272 119.914 0.013 0.000 3.012 20 V HA 0.514 4.634 4.120 -0.000 0.000 0.307 20 V C -0.247 175.841 176.094 -0.011 0.000 1.166 20 V CA -1.224 61.082 62.300 0.010 0.000 0.974 20 V CB 2.336 34.142 31.823 -0.029 0.000 1.040 20 V HN 0.900 nan 8.190 nan 0.000 0.428 21 R N 4.683 125.222 120.500 0.064 0.000 2.346 21 R HA 0.895 5.235 4.340 -0.000 0.000 0.311 21 R C -1.483 174.874 176.300 0.095 0.000 0.983 21 R CA -0.448 55.754 56.100 0.170 0.000 0.880 21 R CB 1.316 31.881 30.300 0.443 0.000 1.100 21 R HN 0.715 nan 8.270 nan 0.000 0.453 22 L N -0.699 120.570 121.223 0.076 0.000 2.506 22 L HA 0.530 4.870 4.340 -0.000 0.000 0.257 22 L C -0.716 176.240 176.870 0.143 0.000 0.964 22 L CA -1.527 53.378 54.840 0.108 0.000 0.836 22 L CB 2.007 44.080 42.059 0.024 0.000 1.384 22 L HN 0.469 nan 8.230 nan 0.000 0.410 23 E N 1.433 121.742 120.200 0.181 0.000 2.537 23 E HA -0.077 4.273 4.350 -0.000 0.000 0.269 23 E C -0.315 176.374 176.600 0.148 0.000 1.038 23 E CA 0.136 56.650 56.400 0.191 0.000 0.977 23 E CB 0.420 30.221 29.700 0.168 0.000 0.973 23 E HN 0.575 nan 8.360 nan 0.000 0.456 24 K N 1.604 122.111 120.400 0.179 0.000 2.569 24 K HA -0.087 4.233 4.320 -0.000 0.000 0.280 24 K C -0.397 176.267 176.600 0.107 0.000 0.984 24 K CA 0.088 56.467 56.287 0.153 0.000 1.064 24 K CB 0.317 32.910 32.500 0.156 0.000 0.866 24 K HN 0.206 nan 8.250 nan 0.000 0.492 25 L N 3.038 124.329 121.223 0.113 0.000 2.332 25 L HA 0.237 4.577 4.340 -0.000 0.000 0.269 25 L C -0.018 176.948 176.870 0.159 0.000 1.016 25 L CA -0.192 54.717 54.840 0.114 0.000 0.809 25 L CB 1.634 43.729 42.059 0.060 0.000 1.280 25 L HN 0.716 nan 8.230 nan 0.000 0.447 26 D N 2.081 122.522 120.400 0.068 0.000 3.057 26 D HA 0.262 4.902 4.640 -0.000 0.000 0.246 26 D C 0.570 176.879 176.300 0.015 0.000 1.238 26 D CA 0.132 54.145 54.000 0.021 0.000 0.949 26 D CB 0.751 41.547 40.800 -0.008 0.000 1.086 26 D HN 0.176 nan 8.370 nan 0.000 0.487 27 I N -0.215 120.395 120.570 0.067 0.000 4.442 27 I HA 0.749 4.919 4.170 -0.000 0.000 0.209 27 I C 0.171 176.279 176.117 -0.015 0.000 1.016 27 I CA -1.227 60.098 61.300 0.042 0.000 1.579 27 I CB 0.100 38.150 38.000 0.082 0.000 1.300 27 I HN -0.026 nan 8.210 nan 0.000 0.409 28 A N -0.624 122.210 122.820 0.024 0.000 2.590 28 A HA 0.518 4.838 4.320 -0.000 0.000 0.296 28 A C 0.279 177.878 177.584 0.026 0.000 1.050 28 A CA 0.315 52.321 52.037 -0.052 0.000 0.697 28 A CB 0.353 19.313 19.000 -0.067 0.000 1.277 28 A HN 0.754 nan 8.150 nan 0.000 0.411 29 T N 0.624 115.186 114.554 0.014 0.000 10.555 29 T HA -0.334 4.016 4.350 -0.000 0.000 0.353 29 T C 1.261 175.997 174.700 0.060 0.000 1.522 29 T CA 3.094 65.222 62.100 0.047 0.000 2.084 29 T CB -1.139 67.737 68.868 0.014 0.000 2.477 29 T HN 2.439 nan 8.240 nan 0.000 0.766 30 G N 1.354 110.172 108.800 0.029 0.000 3.829 30 G HA2 0.559 4.519 3.960 -0.000 0.000 0.289 30 G HA3 0.559 4.519 3.960 -0.000 0.000 0.289 30 G C -0.492 174.408 174.900 -0.001 0.000 1.274 30 G CA -0.022 45.086 45.100 0.014 0.000 0.698 30 G HN 0.581 nan 8.290 nan 0.000 0.488 31 E N 0.431 120.630 120.200 -0.003 0.000 3.341 31 E HA 0.697 5.047 4.350 -0.000 0.000 0.310 31 E C -0.323 176.255 176.600 -0.037 0.000 0.616 31 E CA -0.338 56.049 56.400 -0.021 0.000 2.067 31 E CB 1.210 30.896 29.700 -0.023 0.000 2.001 31 E HN 0.169 nan 8.360 nan 0.000 0.503 32 T N 0.964 115.485 114.554 -0.056 0.000 2.928 32 T HA 0.434 4.784 4.350 -0.000 0.000 0.296 32 T C -1.276 173.350 174.700 -0.124 0.000 1.000 32 T CA -0.690 61.362 62.100 -0.080 0.000 0.989 32 T CB 1.241 70.067 68.868 -0.071 0.000 1.005 32 T HN 0.345 nan 8.240 nan 0.000 0.442 33 V N 0.864 120.673 119.914 -0.175 0.000 2.735 33 V HA 0.847 4.967 4.120 -0.000 0.000 0.310 33 V C -1.035 174.818 176.094 -0.402 0.000 1.061 33 V CA -0.914 61.201 62.300 -0.309 0.000 0.913 33 V CB 2.182 33.771 31.823 -0.390 0.000 1.005 33 V HN 0.871 nan 8.190 nan 0.000 0.428 34 E N 3.417 123.328 120.200 -0.482 0.000 2.246 34 E HA 0.496 4.846 4.350 -0.000 0.000 0.266 34 E C -1.739 174.551 176.600 -0.517 0.000 0.880 34 E CA -0.424 55.737 56.400 -0.399 0.000 0.762 34 E CB 2.423 31.999 29.700 -0.208 0.000 1.180 34 E HN 0.728 nan 8.360 nan 0.000 0.416 35 F N 1.717 121.534 119.950 -0.221 0.000 2.611 35 F HA 0.265 4.792 4.527 -0.000 0.000 0.321 35 F C 1.416 177.079 175.800 -0.229 0.000 1.208 35 F CA -0.392 57.457 58.000 -0.252 0.000 1.249 35 F CB 0.367 39.144 39.000 -0.372 0.000 1.514 35 F HN 0.669 nan 8.300 nan 0.000 0.561 36 A N 0.290 123.059 122.820 -0.085 0.000 2.139 36 A HA -0.201 4.119 4.320 -0.000 0.000 0.221 36 A C 1.000 178.522 177.584 -0.103 0.000 1.159 36 A CA 1.063 53.056 52.037 -0.073 0.000 0.662 36 A CB -0.809 18.149 19.000 -0.069 0.000 0.796 36 A HN 0.576 nan 8.150 nan 0.000 0.463 37 E N -0.038 120.000 120.200 -0.270 0.000 1.998 37 E HA 0.474 4.824 4.350 -0.000 0.000 0.257 37 E C -0.682 175.554 176.600 -0.606 0.000 1.038 37 E CA -0.460 55.514 56.400 -0.710 0.000 0.869 37 E CB 0.592 29.376 29.700 -1.526 0.000 1.135 37 E HN 0.089 nan 8.360 nan 0.000 0.430 38 V N 4.742 124.686 119.914 0.050 0.000 2.495 38 V HA 0.327 4.447 4.120 -0.000 0.000 0.298 38 V C 0.075 176.419 176.094 0.418 0.000 1.031 38 V CA -0.951 61.507 62.300 0.264 0.000 0.871 38 V CB 1.127 33.049 31.823 0.166 0.000 0.988 38 V HN 0.818 nan 8.190 nan 0.000 0.432 39 L N 4.197 125.676 121.223 0.426 0.000 2.728 39 L HA 0.660 5.000 4.340 -0.000 0.000 0.235 39 L C 0.044 176.997 176.870 0.138 0.000 1.197 39 L CA 0.191 55.179 54.840 0.246 0.000 0.992 39 L CB 0.008 42.148 42.059 0.136 0.000 1.263 39 L HN 0.693 nan 8.230 nan 0.000 0.484 40 M N 1.453 121.145 119.600 0.152 0.000 2.602 40 M HA 0.314 4.794 4.480 -0.000 0.000 0.267 40 M C -2.372 174.018 176.300 0.149 0.000 0.922 40 M CA -0.270 55.103 55.300 0.121 0.000 0.845 40 M CB 1.810 34.460 32.600 0.083 0.000 1.824 40 M HN 0.002 nan 8.290 nan 0.000 0.578 41 I N 1.707 122.361 120.570 0.141 0.000 3.002 41 I HA 0.748 4.918 4.170 -0.000 0.000 0.310 41 I C 0.466 176.676 176.117 0.155 0.000 1.087 41 I CA -0.346 61.042 61.300 0.147 0.000 1.017 41 I CB 1.346 39.406 38.000 0.100 0.000 1.226 41 I HN 0.913 nan 8.210 nan 0.000 0.443 42 A N 3.594 126.486 122.820 0.121 0.000 2.453 42 A HA 0.247 4.567 4.320 -0.000 0.000 0.225 42 A C 1.087 178.670 177.584 -0.002 0.000 2.127 42 A CA 1.070 53.135 52.037 0.046 0.000 0.864 42 A CB -0.535 18.360 19.000 -0.175 0.000 1.440 42 A HN 0.977 nan 8.150 nan 0.000 0.566 43 N N -0.899 117.774 118.700 -0.046 0.000 1.518 43 N HA -0.295 4.445 4.740 -0.000 0.000 0.146 43 N C 1.399 176.890 175.510 -0.032 0.000 0.621 43 N CA 2.394 55.423 53.050 -0.036 0.000 1.108 43 N CB -1.813 36.669 38.487 -0.009 0.000 1.310 43 N HN 0.997 nan 8.380 nan 0.000 0.457 44 G N 0.911 109.704 108.800 -0.011 0.000 2.518 44 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.213 44 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.213 44 G C 0.436 175.337 174.900 0.002 0.000 1.226 44 G CA 1.125 46.221 45.100 -0.007 0.000 0.822 44 G HN 0.789 nan 8.290 nan 0.000 0.546 45 E N 0.764 120.972 120.200 0.013 0.000 2.199 45 E HA 0.225 4.575 4.350 -0.000 0.000 0.269 45 E C -0.932 175.692 176.600 0.039 0.000 0.899 45 E CA -0.597 55.817 56.400 0.024 0.000 0.772 45 E CB 1.792 31.505 29.700 0.022 0.000 1.155 45 E HN 0.320 nan 8.360 nan 0.000 0.408 46 E N 3.093 123.326 120.200 0.056 0.000 2.498 46 E HA 0.044 4.394 4.350 -0.000 0.000 0.252 46 E C -0.591 176.047 176.600 0.064 0.000 1.025 46 E CA -0.108 56.340 56.400 0.081 0.000 0.938 46 E CB 0.477 30.236 29.700 0.098 0.000 0.947 46 E HN 0.137 nan 8.360 nan 0.000 0.478 47 V N 6.888 126.844 119.914 0.069 0.000 2.229 47 V HA 0.006 4.126 4.120 -0.000 0.000 0.245 47 V C -0.237 175.895 176.094 0.064 0.000 1.243 47 V CA -0.341 61.994 62.300 0.060 0.000 1.176 47 V CB -0.510 31.348 31.823 0.060 0.000 1.323 47 V HN 0.542 nan 8.190 nan 0.000 0.499 48 K N 4.034 124.464 120.400 0.050 0.000 2.355 48 K HA 0.389 4.709 4.320 -0.000 0.000 0.270 48 K C -0.218 176.402 176.600 0.035 0.000 1.003 48 K CA -0.321 55.990 56.287 0.040 0.000 0.957 48 K CB 0.189 32.704 32.500 0.026 0.000 0.939 48 K HN 0.595 nan 8.250 nan 0.000 0.482 49 I N -1.076 119.510 120.570 0.028 0.000 2.269 49 I HA 0.333 4.503 4.170 -0.000 0.000 0.293 49 I C 1.096 177.210 176.117 -0.006 0.000 1.106 49 I CA -0.377 60.936 61.300 0.020 0.000 1.248 49 I CB 0.756 38.769 38.000 0.021 0.000 1.444 49 I HN 0.711 nan 8.210 nan 0.000 0.497 50 G N 5.205 114.006 108.800 0.002 0.000 2.549 50 G HA2 0.035 3.995 3.960 -0.000 0.000 0.222 50 G HA3 0.035 3.995 3.960 -0.000 0.000 0.222 50 G C 0.638 175.524 174.900 -0.023 0.000 1.100 50 G CA 1.240 46.335 45.100 -0.008 0.000 0.739 50 G HN 0.750 nan 8.290 nan 0.000 0.577 51 V N -5.661 114.234 119.914 -0.033 0.000 3.202 51 V HA 0.572 4.692 4.120 -0.000 0.000 0.306 51 V C -2.964 173.047 176.094 -0.140 0.000 1.283 51 V CA -3.006 59.255 62.300 -0.064 0.000 1.065 51 V CB 1.524 33.330 31.823 -0.029 0.000 1.079 51 V HN -0.215 nan 8.190 nan 0.000 0.448 52 P HA 0.283 nan 4.420 nan 0.000 0.252 52 P C -1.082 175.826 177.300 -0.652 0.000 1.183 52 P CA 0.713 63.420 63.100 -0.655 0.000 0.973 52 P CB -0.980 30.383 31.700 -0.561 0.000 0.990 53 F N -0.459 119.520 119.950 0.048 0.000 2.132 53 F HA -0.197 4.330 4.527 -0.000 0.000 0.497 53 F C 0.591 176.419 175.800 0.047 0.000 1.263 53 F CA -0.557 57.478 58.000 0.058 0.000 1.599 53 F CB -1.676 37.367 39.000 0.073 0.000 2.555 53 F HN 0.117 nan 8.300 nan 0.000 0.725 54 V N 5.483 125.515 119.914 0.197 0.000 2.599 54 V HA 0.094 4.214 4.120 -0.000 0.000 0.300 54 V C 1.411 177.583 176.094 0.129 0.000 1.034 54 V CA 0.451 62.825 62.300 0.124 0.000 1.115 54 V CB 0.832 32.713 31.823 0.096 0.000 0.934 54 V HN 0.924 nan 8.190 nan 0.000 0.485 55 D N 5.104 125.562 120.400 0.097 0.000 2.303 55 D HA -0.160 4.480 4.640 -0.000 0.000 0.190 55 D C 1.160 177.506 176.300 0.076 0.000 1.011 55 D CA 1.890 55.941 54.000 0.085 0.000 0.860 55 D CB -1.124 39.711 40.800 0.058 0.000 0.961 55 D HN 0.761 nan 8.370 nan 0.000 0.453 56 G N -0.610 108.228 108.800 0.062 0.000 2.466 56 G HA2 0.358 4.318 3.960 -0.000 0.000 0.279 56 G HA3 0.358 4.318 3.960 -0.000 0.000 0.279 56 G C 0.608 175.543 174.900 0.059 0.000 1.410 56 G CA 0.790 45.920 45.100 0.051 0.000 1.065 56 G HN 1.049 nan 8.290 nan 0.000 0.547 57 G N -2.723 106.105 108.800 0.047 0.000 3.284 57 G HA2 0.291 4.251 3.960 -0.000 0.000 0.665 57 G HA3 0.291 4.251 3.960 -0.000 0.000 0.665 57 G C -0.417 174.506 174.900 0.039 0.000 0.894 57 G CA 0.183 45.313 45.100 0.049 0.000 0.838 57 G HN 1.895 nan 8.290 nan 0.000 0.501 58 V N 4.606 124.533 119.914 0.021 0.000 2.686 58 V HA 0.791 4.911 4.120 -0.000 0.000 0.306 58 V C 0.098 176.191 176.094 -0.001 0.000 1.065 58 V CA -1.349 60.952 62.300 0.001 0.000 0.894 58 V CB 1.712 33.525 31.823 -0.016 0.000 1.004 58 V HN 0.889 nan 8.190 nan 0.000 0.424 59 I N 6.129 126.698 120.570 -0.002 0.000 2.321 59 I HA 0.488 4.658 4.170 -0.000 0.000 0.291 59 I C 0.269 176.380 176.117 -0.010 0.000 0.998 59 I CA -0.544 60.751 61.300 -0.010 0.000 1.227 59 I CB 1.264 39.222 38.000 -0.070 0.000 1.368 59 I HN 0.588 nan 8.210 nan 0.000 0.466 60 K N 4.499 124.882 120.400 -0.028 0.000 2.109 60 K HA 0.886 5.206 4.320 -0.000 0.000 0.243 60 K C -0.468 176.112 176.600 -0.034 0.000 1.006 60 K CA -0.605 55.653 56.287 -0.050 0.000 0.917 60 K CB 1.585 34.058 32.500 -0.045 0.000 1.081 60 K HN 0.752 nan 8.250 nan 0.000 0.468 61 A N 0.734 123.521 122.820 -0.054 0.000 2.605 61 A HA 0.297 4.617 4.320 -0.000 0.000 0.294 61 A C -1.748 175.810 177.584 -0.044 0.000 1.062 61 A CA -0.635 51.383 52.037 -0.032 0.000 0.682 61 A CB 1.484 20.496 19.000 0.020 0.000 1.278 61 A HN 0.725 nan 8.150 nan 0.000 0.410 62 E N 1.676 121.857 120.200 -0.031 0.000 2.183 62 E HA 0.490 4.840 4.350 -0.000 0.000 0.250 62 E C -1.111 175.469 176.600 -0.034 0.000 0.901 62 E CA -0.484 55.898 56.400 -0.031 0.000 0.741 62 E CB 0.971 30.657 29.700 -0.022 0.000 1.182 62 E HN 0.510 nan 8.360 nan 0.000 0.425 63 V N 4.476 124.367 119.914 -0.038 0.000 2.450 63 V HA 0.022 4.142 4.120 -0.000 0.000 0.281 63 V C 0.274 176.346 176.094 -0.037 0.000 1.019 63 V CA -0.186 62.086 62.300 -0.047 0.000 1.062 63 V CB 0.689 32.495 31.823 -0.029 0.000 0.979 63 V HN 0.426 nan 8.190 nan 0.000 0.477 64 V N 4.595 124.468 119.914 -0.068 0.000 2.204 64 V HA 0.713 4.833 4.120 -0.000 0.000 0.264 64 V C 0.550 176.605 176.094 -0.065 0.000 1.106 64 V CA -0.131 62.139 62.300 -0.049 0.000 0.947 64 V CB -0.207 31.588 31.823 -0.047 0.000 1.164 64 V HN 1.392 nan 8.190 nan 0.000 0.461 65 A N 2.727 125.549 122.820 0.003 0.000 2.423 65 A HA -0.146 4.174 4.320 -0.000 0.000 0.682 65 A C -0.120 177.469 177.584 0.007 0.000 0.145 65 A CA 0.093 52.168 52.037 0.064 0.000 0.058 65 A CB -1.238 17.791 19.000 0.048 0.000 3.950 65 A HN 0.948 nan 8.150 nan 0.000 0.545 66 H N 0.601 119.663 119.070 -0.014 0.000 2.547 66 H HA 0.675 5.231 4.556 -0.000 0.000 0.362 66 H C 1.071 176.479 175.328 0.133 0.000 1.181 66 H CA 0.727 56.796 56.048 0.035 0.000 1.376 66 H CB 1.123 30.967 29.762 0.137 0.000 1.488 66 H HN 1.392 nan 8.280 nan 0.000 0.583 67 G N -0.088 108.936 108.800 0.373 0.000 2.706 67 G HA2 0.630 4.590 3.960 -0.000 0.000 0.307 67 G HA3 0.630 4.590 3.960 -0.000 0.000 0.307 67 G C -1.387 173.700 174.900 0.313 0.000 1.307 67 G CA -1.087 44.247 45.100 0.390 0.000 0.790 67 G HN 0.500 nan 8.290 nan 0.000 0.503 68 R N -0.604 119.923 120.500 0.045 0.000 2.512 68 R HA 0.516 4.856 4.340 -0.000 0.000 0.291 68 R C 0.196 176.349 176.300 -0.246 0.000 1.097 68 R CA -0.499 55.455 56.100 -0.244 0.000 0.940 68 R CB 1.969 31.934 30.300 -0.557 0.000 1.198 68 R HN 0.857 nan 8.270 nan 0.000 0.429 69 G N 1.555 110.160 108.800 -0.324 0.000 2.616 69 G HA2 0.202 4.162 3.960 -0.000 0.000 0.268 69 G HA3 0.202 4.162 3.960 -0.000 0.000 0.268 69 G C -0.439 174.340 174.900 -0.202 0.000 1.213 69 G CA -0.572 44.346 45.100 -0.305 0.000 0.926 69 G HN 0.485 nan 8.290 nan 0.000 0.523 70 E N -0.244 119.864 120.200 -0.154 0.000 2.565 70 E HA 0.109 4.459 4.350 -0.000 0.000 0.268 70 E C 0.508 177.053 176.600 -0.092 0.000 1.000 70 E CA 0.504 56.841 56.400 -0.105 0.000 0.964 70 E CB 0.311 29.964 29.700 -0.079 0.000 0.955 70 E HN 0.563 nan 8.360 nan 0.000 0.459 71 K N 0.137 120.493 120.400 -0.073 0.000 2.218 71 K HA 0.442 4.762 4.320 -0.000 0.000 0.276 71 K C -0.591 176.000 176.600 -0.015 0.000 1.022 71 K CA -0.932 55.326 56.287 -0.048 0.000 0.946 71 K CB 0.963 33.434 32.500 -0.049 0.000 1.000 71 K HN 0.303 nan 8.250 nan 0.000 0.468 72 V N -0.621 119.307 119.914 0.023 0.000 2.380 72 V HA 0.371 4.491 4.120 -0.000 0.000 0.286 72 V C -0.617 175.493 176.094 0.028 0.000 1.015 72 V CA -1.214 61.099 62.300 0.021 0.000 0.834 72 V CB 0.837 32.675 31.823 0.026 0.000 1.009 72 V HN 0.672 nan 8.190 nan 0.000 0.428 73 K N 4.127 124.532 120.400 0.010 0.000 2.469 73 K HA 0.510 4.830 4.320 -0.000 0.000 0.274 73 K C -0.458 176.143 176.600 0.002 0.000 0.983 73 K CA 0.532 56.824 56.287 0.008 0.000 0.974 73 K CB 0.451 32.949 32.500 -0.003 0.000 0.913 73 K HN 0.811 nan 8.250 nan 0.000 0.493 74 I N 2.022 122.594 120.570 0.004 0.000 2.646 74 I HA 0.426 4.596 4.170 -0.000 0.000 0.299 74 I C -1.060 175.057 176.117 -0.000 0.000 1.036 74 I CA -1.226 60.071 61.300 -0.005 0.000 1.074 74 I CB 2.027 40.020 38.000 -0.012 0.000 1.258 74 I HN 0.181 nan 8.210 nan 0.000 0.430 75 V N 2.567 122.479 119.914 -0.003 0.000 2.624 75 V HA 0.354 4.474 4.120 -0.000 0.000 0.294 75 V C -0.694 175.401 176.094 0.001 0.000 1.077 75 V CA -0.903 61.397 62.300 -0.001 0.000 0.905 75 V CB 1.181 32.996 31.823 -0.012 0.000 1.025 75 V HN 0.849 nan 8.190 nan 0.000 0.440 76 K N 3.692 124.085 120.400 -0.012 0.000 2.385 76 K HA 0.507 4.827 4.320 -0.000 0.000 0.229 76 K C -0.864 175.607 176.600 -0.216 0.000 1.089 76 K CA -0.436 55.821 56.287 -0.051 0.000 1.060 76 K CB 1.017 33.516 32.500 -0.002 0.000 1.698 76 K HN 0.583 nan 8.250 nan 0.000 0.469 77 F N 2.692 122.466 119.950 -0.293 0.000 2.467 77 F HA 0.176 4.703 4.527 -0.000 0.000 0.362 77 F C 0.131 175.733 175.800 -0.330 0.000 1.090 77 F CA -0.454 57.325 58.000 -0.368 0.000 1.202 77 F CB 0.763 39.644 39.000 -0.199 0.000 1.113 77 F HN 0.452 nan 8.300 nan 0.000 0.541 78 R N 7.265 127.182 120.500 -0.972 0.000 2.371 78 R HA 0.324 4.664 4.340 -0.000 0.000 0.312 78 R C -0.655 175.274 176.300 -0.619 0.000 0.980 78 R CA -0.911 54.863 56.100 -0.542 0.000 0.867 78 R CB 0.685 30.884 30.300 -0.168 0.000 1.163 78 R HN 0.850 nan 8.270 nan 0.000 0.492 79 R N 2.829 123.076 120.500 -0.421 0.000 2.641 79 R HA 0.244 4.584 4.340 -0.000 0.000 0.269 79 R C 0.235 176.455 176.300 -0.132 0.000 1.074 79 R CA -0.245 55.680 56.100 -0.291 0.000 1.133 79 R CB 0.813 31.106 30.300 -0.013 0.000 1.029 79 R HN 0.881 nan 8.270 nan 0.000 0.488 80 R N 0.044 120.505 120.500 -0.064 0.000 1.633 80 R HA -0.157 4.183 4.340 -0.000 0.000 0.095 80 R C 0.178 176.483 176.300 0.008 0.000 0.926 80 R CA 2.051 58.147 56.100 -0.006 0.000 1.938 80 R CB -1.473 28.826 30.300 -0.002 0.000 0.482 80 R HN 0.696 nan 8.270 nan 0.000 0.704 81 K N 1.442 121.831 120.400 -0.018 0.000 2.706 81 K HA 0.069 4.389 4.320 -0.000 0.000 0.217 81 K C -0.422 176.225 176.600 0.079 0.000 1.019 81 K CA 0.723 57.028 56.287 0.031 0.000 1.181 81 K CB -1.082 31.432 32.500 0.024 0.000 0.940 81 K HN 0.618 nan 8.250 nan 0.000 0.491 82 H N 0.165 119.219 119.070 -0.026 0.000 2.385 82 H HA -0.285 4.271 4.556 -0.000 0.000 0.319 82 H C -1.483 173.889 175.328 0.072 0.000 0.985 82 H CA 0.763 56.818 56.048 0.011 0.000 1.067 82 H CB -1.872 27.907 29.762 0.028 0.000 1.610 82 H HN 0.480 nan 8.280 nan 0.000 0.361 83 Y N 3.550 123.638 120.300 -0.353 0.000 2.399 83 Y HA 0.512 5.062 4.550 -0.000 0.000 0.327 83 Y C -1.441 174.283 175.900 -0.293 0.000 1.111 83 Y CA -0.692 57.199 58.100 -0.347 0.000 1.047 83 Y CB 1.011 39.308 38.460 -0.271 0.000 1.259 83 Y HN 0.643 nan 8.280 nan 0.000 0.434 84 R N 4.850 125.216 120.500 -0.223 0.000 2.739 84 R HA 0.712 5.052 4.340 -0.000 0.000 0.271 84 R C -2.251 174.028 176.300 -0.036 0.000 1.010 84 R CA -1.264 54.747 56.100 -0.148 0.000 0.897 84 R CB 2.792 33.250 30.300 0.262 0.000 1.236 84 R HN 0.696 nan 8.270 nan 0.000 0.466 85 K N 1.797 122.181 120.400 -0.027 0.000 2.561 85 K HA 0.212 4.532 4.320 -0.000 0.000 0.254 85 K C -1.715 174.906 176.600 0.034 0.000 0.942 85 K CA -0.529 55.788 56.287 0.051 0.000 0.818 85 K CB 2.356 34.929 32.500 0.122 0.000 1.306 85 K HN 0.666 nan 8.250 nan 0.000 0.435 86 Q N 2.093 121.917 119.800 0.040 0.000 2.337 86 Q HA 0.431 4.771 4.340 -0.000 0.000 0.266 86 Q C -1.187 174.832 176.000 0.031 0.000 1.023 86 Q CA -0.584 55.235 55.803 0.026 0.000 0.829 86 Q CB 2.576 31.326 28.738 0.020 0.000 1.306 86 Q HN 0.529 nan 8.270 nan 0.000 0.449 87 Q N 0.231 120.047 119.800 0.027 0.000 2.683 87 Q HA 0.869 5.209 4.340 -0.000 0.000 0.302 87 Q C -1.095 174.928 176.000 0.037 0.000 1.042 87 Q CA -0.905 54.919 55.803 0.035 0.000 0.773 87 Q CB 2.077 30.838 28.738 0.038 0.000 1.508 87 Q HN 0.763 nan 8.270 nan 0.000 0.459 88 G N -0.557 108.279 108.800 0.059 0.000 2.721 88 G HA2 0.603 4.563 3.960 -0.000 0.000 0.296 88 G HA3 0.603 4.563 3.960 -0.000 0.000 0.296 88 G C -2.028 172.969 174.900 0.160 0.000 1.383 88 G CA -0.270 44.875 45.100 0.076 0.000 0.788 88 G HN 0.837 nan 8.290 nan 0.000 0.500 89 H N -1.602 117.463 119.070 -0.010 0.000 2.949 89 H HA 0.349 4.905 4.556 -0.000 0.000 0.284 89 H C 0.363 175.671 175.328 -0.035 0.000 1.178 89 H CA -0.460 55.586 56.048 -0.004 0.000 1.688 89 H CB 0.911 30.680 29.762 0.011 0.000 2.133 89 H HN 0.480 nan 8.280 nan 0.000 0.480 90 R N 1.922 122.101 120.500 -0.534 0.000 2.033 90 R HA 0.224 4.564 4.340 -0.000 0.000 0.219 90 R C -0.386 175.586 176.300 -0.547 0.000 1.223 90 R CA 1.401 57.217 56.100 -0.473 0.000 0.971 90 R CB -0.138 29.880 30.300 -0.470 0.000 0.855 90 R HN 0.767 nan 8.270 nan 0.000 0.452 91 Q N -1.140 118.314 119.800 -0.576 0.000 2.142 91 Q HA -0.116 4.224 4.340 -0.000 0.000 0.287 91 Q C -1.890 174.090 176.000 -0.033 0.000 0.950 91 Q CA 0.316 56.007 55.803 -0.186 0.000 0.589 91 Q CB -1.361 27.379 28.738 0.003 0.000 0.715 91 Q HN 0.267 nan 8.270 nan 0.000 0.321 92 W N 5.842 127.165 121.300 0.039 0.000 2.202 92 W HA 0.624 5.284 4.660 -0.000 0.000 0.332 92 W C 0.756 177.431 176.519 0.260 0.000 1.263 92 W CA 0.270 57.701 57.345 0.144 0.000 1.223 92 W CB 0.523 30.064 29.460 0.136 0.000 1.128 92 W HN 0.538 nan 8.180 nan 0.000 0.573 93 F N 0.380 120.482 119.950 0.254 0.000 2.645 93 F HA 0.799 5.326 4.527 -0.000 0.000 0.310 93 F C -0.272 175.579 175.800 0.085 0.000 1.102 93 F CA -1.159 56.929 58.000 0.146 0.000 0.952 93 F CB 1.605 40.656 39.000 0.085 0.000 1.326 93 F HN 0.361 nan 8.300 nan 0.000 0.456 94 T N -0.930 113.386 114.554 -0.398 0.000 2.905 94 T HA 0.702 5.052 4.350 -0.000 0.000 0.283 94 T C -1.565 172.657 174.700 -0.796 0.000 1.031 94 T CA -0.545 61.123 62.100 -0.720 0.000 1.002 94 T CB 1.980 70.435 68.868 -0.688 0.000 1.200 94 T HN 0.653 nan 8.240 nan 0.000 0.560 95 D N -0.080 119.980 120.400 -0.567 0.000 2.879 95 D HA 0.556 5.196 4.640 -0.000 0.000 0.236 95 D C -0.780 175.406 176.300 -0.190 0.000 1.171 95 D CA -0.439 53.347 54.000 -0.355 0.000 0.868 95 D CB 2.066 42.671 40.800 -0.326 0.000 1.598 95 D HN 0.753 nan 8.370 nan 0.000 0.497 96 V N -0.633 119.217 119.914 -0.108 0.000 2.823 96 V HA 0.571 4.691 4.120 -0.000 0.000 0.312 96 V C 0.335 176.411 176.094 -0.029 0.000 1.072 96 V CA -0.869 61.399 62.300 -0.053 0.000 0.937 96 V CB 2.362 34.184 31.823 -0.001 0.000 1.013 96 V HN 0.544 nan 8.190 nan 0.000 0.430 97 K N 1.818 122.206 120.400 -0.021 0.000 2.397 97 K HA 0.406 4.726 4.320 -0.000 0.000 0.202 97 K C -0.227 176.372 176.600 -0.003 0.000 1.022 97 K CA -0.587 55.694 56.287 -0.009 0.000 1.141 97 K CB -0.099 32.395 32.500 -0.010 0.000 0.857 97 K HN 0.748 nan 8.250 nan 0.000 0.514 98 I N 2.001 122.567 120.570 -0.007 0.000 3.563 98 I HA -0.304 3.866 4.170 -0.000 0.000 0.126 98 I C 1.188 177.303 176.117 -0.004 0.000 0.984 98 I CA 1.016 62.311 61.300 -0.009 0.000 2.746 98 I CB -0.734 37.269 38.000 0.004 0.000 1.175 98 I HN 0.380 nan 8.210 nan 0.000 0.343 99 T N 1.133 115.681 114.554 -0.011 0.000 3.031 99 T HA 0.479 4.829 4.350 -0.000 0.000 0.254 99 T C 0.809 175.504 174.700 -0.007 0.000 1.060 99 T CA 0.516 62.610 62.100 -0.010 0.000 1.135 99 T CB 0.506 69.365 68.868 -0.016 0.000 0.896 99 T HN 1.003 nan 8.240 nan 0.000 0.472 100 G N 0.355 109.150 108.800 -0.009 0.000 2.742 100 G HA2 0.604 4.564 3.960 -0.000 0.000 0.296 100 G HA3 0.604 4.564 3.960 -0.000 0.000 0.296 100 G C -1.631 173.268 174.900 -0.001 0.000 1.436 100 G CA -0.971 44.126 45.100 -0.005 0.000 0.928 100 G HN 0.346 nan 8.290 nan 0.000 0.520 101 I N 2.666 123.241 120.570 0.007 0.000 2.502 101 I HA 0.206 4.376 4.170 -0.000 0.000 0.276 101 I C 0.765 176.892 176.117 0.016 0.000 1.057 101 I CA -0.688 60.622 61.300 0.017 0.000 1.163 101 I CB 1.522 39.541 38.000 0.032 0.000 1.288 101 I HN 0.538 nan 8.210 nan 0.000 0.479 102 S N 4.640 120.348 115.700 0.012 0.000 2.533 102 S HA 0.505 4.975 4.470 -0.000 0.000 0.282 102 S C 0.651 175.264 174.600 0.022 0.000 1.304 102 S CA -0.651 57.556 58.200 0.012 0.000 1.063 102 S CB 1.259 64.463 63.200 0.006 0.000 0.881 102 S HN 0.613 nan 8.310 nan 0.000 0.493 103 A N 0.000 122.832 122.820 0.019 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 52.052 52.037 0.025 0.000 0.836 103 A CB 0.000 19.011 19.000 0.018 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486