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 2i2t_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 0.000 176.546 176.300 0.410 0.000 1.140 1 M CA 0.000 55.451 55.300 0.251 0.000 0.988 1 M CB 0.000 32.682 32.600 0.137 0.000 1.302 2 Y N 1.346 121.675 120.300 0.049 0.000 2.323 2 Y HA 0.853 5.403 4.550 -0.000 0.000 0.331 2 Y C 0.562 176.509 175.900 0.079 0.000 1.092 2 Y CA -0.851 57.286 58.100 0.062 0.000 1.150 2 Y CB 1.641 40.133 38.460 0.053 0.000 1.200 2 Y HN 0.762 nan 8.280 nan 0.000 0.472 3 A N 1.806 124.728 122.820 0.169 0.000 2.437 3 A HA 0.986 5.306 4.320 -0.000 0.000 0.288 3 A C -1.331 176.376 177.584 0.206 0.000 1.201 3 A CA -0.727 51.425 52.037 0.191 0.000 0.795 3 A CB 1.524 20.648 19.000 0.207 0.000 1.359 3 A HN 0.825 nan 8.150 nan 0.000 0.435 4 V N -1.885 118.207 119.914 0.296 0.000 2.818 4 V HA 0.640 4.760 4.120 -0.000 0.000 0.283 4 V C -1.093 175.187 176.094 0.309 0.000 1.366 4 V CA -0.638 61.788 62.300 0.209 0.000 0.934 4 V CB -0.093 31.809 31.823 0.132 0.000 1.100 4 V HN 1.858 nan 8.190 nan 0.000 0.447 5 F N 0.963 120.877 119.950 -0.060 0.000 2.719 5 F HA 0.799 5.326 4.527 -0.000 0.000 0.309 5 F C -0.682 175.041 175.800 -0.129 0.000 1.138 5 F CA -1.380 56.544 58.000 -0.127 0.000 0.943 5 F CB 1.873 40.750 39.000 -0.205 0.000 1.304 5 F HN 0.638 nan 8.300 nan 0.000 0.445 6 Q N 2.177 121.961 119.800 -0.026 0.000 2.244 6 Q HA 0.364 4.704 4.340 -0.000 0.000 0.276 6 Q C 0.277 176.201 176.000 -0.126 0.000 1.122 6 Q CA 0.890 56.654 55.803 -0.066 0.000 0.920 6 Q CB 0.978 29.723 28.738 0.012 0.000 1.186 6 Q HN 0.854 nan 8.270 nan 0.000 0.393 7 S N 2.496 118.082 115.700 -0.190 0.000 2.460 7 S HA 0.317 4.787 4.470 -0.000 0.000 0.185 7 S C 1.247 175.826 174.600 -0.035 0.000 0.908 7 S CA 0.199 58.291 58.200 -0.180 0.000 0.894 7 S CB -0.583 62.522 63.200 -0.159 0.000 0.855 7 S HN 0.609 nan 8.310 nan 0.000 0.574 8 G N 0.100 108.898 108.800 -0.005 0.000 2.805 8 G HA2 0.482 4.442 3.960 -0.000 0.000 0.214 8 G HA3 0.482 4.442 3.960 -0.000 0.000 0.214 8 G C 0.926 175.834 174.900 0.013 0.000 1.220 8 G CA 0.378 45.489 45.100 0.020 0.000 0.854 8 G HN 0.913 nan 8.290 nan 0.000 0.623 9 G N -0.525 108.276 108.800 0.002 0.000 4.399 9 G HA2 0.455 4.415 3.960 -0.000 0.000 0.268 9 G HA3 0.455 4.415 3.960 -0.000 0.000 0.268 9 G C -0.078 174.801 174.900 -0.034 0.000 1.038 9 G CA -0.211 44.885 45.100 -0.006 0.000 0.811 9 G HN 0.387 nan 8.290 nan 0.000 0.408 10 K N 0.052 120.419 120.400 -0.056 0.000 2.346 10 K HA 0.796 5.116 4.320 -0.000 0.000 0.238 10 K C -0.309 176.170 176.600 -0.202 0.000 1.039 10 K CA -0.599 55.606 56.287 -0.136 0.000 0.861 10 K CB 1.435 33.837 32.500 -0.164 0.000 1.278 10 K HN 0.127 nan 8.250 nan 0.000 0.460 11 Q N -0.180 119.405 119.800 -0.357 0.000 2.552 11 Q HA 0.584 4.924 4.340 -0.000 0.000 0.289 11 Q C -1.219 174.367 176.000 -0.690 0.000 1.097 11 Q CA -1.054 54.526 55.803 -0.372 0.000 0.812 11 Q CB 2.124 30.734 28.738 -0.213 0.000 1.460 11 Q HN 0.529 nan 8.270 nan 0.000 0.452 12 H N -0.588 118.192 119.070 -0.484 0.000 2.996 12 H HA 0.363 4.919 4.556 -0.000 0.000 0.368 12 H C -1.392 173.828 175.328 -0.180 0.000 1.185 12 H CA -0.781 55.055 56.048 -0.354 0.000 1.160 12 H CB 1.616 31.107 29.762 -0.453 0.000 1.820 12 H HN 0.293 nan 8.280 nan 0.000 0.547 13 R N 2.738 123.228 120.500 -0.017 0.000 2.666 13 R HA 0.457 4.797 4.340 -0.000 0.000 0.275 13 R C -1.281 174.975 176.300 -0.074 0.000 1.266 13 R CA -0.407 55.659 56.100 -0.057 0.000 1.401 13 R CB 0.274 30.472 30.300 -0.170 0.000 1.145 13 R HN 0.406 nan 8.270 nan 0.000 0.581 14 V N 2.656 122.604 119.914 0.055 0.000 2.732 14 V HA 0.588 4.708 4.120 -0.000 0.000 0.310 14 V C -0.686 175.430 176.094 0.037 0.000 1.053 14 V CA -0.394 61.936 62.300 0.050 0.000 0.957 14 V CB 2.244 34.152 31.823 0.142 0.000 1.018 14 V HN 0.781 nan 8.190 nan 0.000 0.452 15 S N 3.848 119.562 115.700 0.023 0.000 2.519 15 S HA 0.481 4.951 4.470 -0.000 0.000 0.309 15 S C -0.475 174.157 174.600 0.054 0.000 1.100 15 S CA -0.709 57.523 58.200 0.054 0.000 1.059 15 S CB 1.182 64.421 63.200 0.065 0.000 1.008 15 S HN 1.055 nan 8.310 nan 0.000 0.478 16 E N 1.723 121.956 120.200 0.055 0.000 3.288 16 E HA 0.250 4.600 4.350 -0.000 0.000 0.237 16 E C 1.046 177.669 176.600 0.038 0.000 0.958 16 E CA 0.453 56.878 56.400 0.041 0.000 0.947 16 E CB -0.941 28.780 29.700 0.034 0.000 0.896 16 E HN 1.156 nan 8.360 nan 0.000 0.566 17 G N 3.261 112.082 108.800 0.035 0.000 3.709 17 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.196 17 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.196 17 G C -0.396 174.522 174.900 0.030 0.000 1.177 17 G CA -0.195 44.924 45.100 0.031 0.000 0.906 17 G HN 0.571 nan 8.290 nan 0.000 0.416 18 Q N 1.927 121.747 119.800 0.033 0.000 2.293 18 Q HA 0.519 4.859 4.340 -0.000 0.000 0.251 18 Q C -0.202 175.819 176.000 0.036 0.000 0.930 18 Q CA 0.306 56.128 55.803 0.031 0.000 0.893 18 Q CB 0.995 29.749 28.738 0.026 0.000 1.215 18 Q HN 0.414 nan 8.270 nan 0.000 0.425 19 T N -0.920 113.654 114.554 0.033 0.000 2.733 19 T HA 0.512 4.862 4.350 -0.000 0.000 0.294 19 T C 0.045 174.763 174.700 0.030 0.000 0.956 19 T CA -0.768 61.353 62.100 0.034 0.000 0.987 19 T CB 0.620 69.506 68.868 0.030 0.000 0.920 19 T HN 0.358 nan 8.240 nan 0.000 0.470 20 V N 3.651 123.576 119.914 0.019 0.000 2.973 20 V HA 0.723 4.843 4.120 -0.000 0.000 0.314 20 V C 0.214 176.294 176.094 -0.023 0.000 1.066 20 V CA -1.321 60.964 62.300 -0.024 0.000 1.021 20 V CB 1.320 33.070 31.823 -0.121 0.000 1.076 20 V HN 1.072 nan 8.190 nan 0.000 0.462 21 R N 2.991 123.484 120.500 -0.012 0.000 2.476 21 R HA 0.828 5.168 4.340 -0.000 0.000 0.305 21 R C -1.143 175.188 176.300 0.053 0.000 0.965 21 R CA -0.577 55.569 56.100 0.077 0.000 0.867 21 R CB 0.840 31.320 30.300 0.299 0.000 1.176 21 R HN 0.654 nan 8.270 nan 0.000 0.447 22 L N -1.767 119.472 121.223 0.026 0.000 2.301 22 L HA 0.643 4.983 4.340 -0.000 0.000 0.249 22 L C -0.439 176.485 176.870 0.090 0.000 1.069 22 L CA -1.675 53.178 54.840 0.023 0.000 0.865 22 L CB 1.189 43.170 42.059 -0.130 0.000 1.467 22 L HN 0.320 nan 8.230 nan 0.000 0.419 23 E N 1.627 121.878 120.200 0.083 0.000 2.652 23 E HA -0.082 4.268 4.350 -0.000 0.000 0.255 23 E C -0.327 176.301 176.600 0.046 0.000 0.952 23 E CA 0.343 56.799 56.400 0.093 0.000 0.947 23 E CB 0.302 30.044 29.700 0.070 0.000 0.912 23 E HN 0.479 nan 8.360 nan 0.000 0.489 24 K N 3.271 123.700 120.400 0.049 0.000 2.392 24 K HA -0.183 4.137 4.320 -0.000 0.000 0.259 24 K C -0.651 175.870 176.600 -0.131 0.000 1.141 24 K CA 0.161 56.395 56.287 -0.087 0.000 1.208 24 K CB 0.068 32.511 32.500 -0.094 0.000 0.786 24 K HN 0.196 nan 8.250 nan 0.000 0.498 25 L N 4.224 125.325 121.223 -0.203 0.000 2.360 25 L HA 0.151 4.491 4.340 -0.000 0.000 0.271 25 L C 1.007 177.760 176.870 -0.195 0.000 1.057 25 L CA 0.140 54.904 54.840 -0.127 0.000 0.803 25 L CB 1.434 43.462 42.059 -0.052 0.000 1.207 25 L HN 0.632 nan 8.230 nan 0.000 0.445 26 D N 0.865 121.201 120.400 -0.107 0.000 2.336 26 D HA 0.067 4.707 4.640 -0.000 0.000 0.229 26 D C 0.774 177.047 176.300 -0.046 0.000 1.061 26 D CA 0.260 54.204 54.000 -0.094 0.000 0.875 26 D CB 0.201 40.964 40.800 -0.062 0.000 0.904 26 D HN 0.151 nan 8.370 nan 0.000 0.525 27 I N 1.396 121.946 120.570 -0.032 0.000 3.161 27 I HA -0.021 4.149 4.170 -0.000 0.000 0.284 27 I C 1.350 177.521 176.117 0.091 0.000 1.252 27 I CA -0.641 60.669 61.300 0.017 0.000 1.374 27 I CB -0.412 37.601 38.000 0.022 0.000 1.359 27 I HN -0.147 nan 8.210 nan 0.000 0.606 28 A N 3.214 126.064 122.820 0.051 0.000 2.313 28 A HA 0.266 4.586 4.320 -0.000 0.000 0.261 28 A C 1.408 178.994 177.584 0.004 0.000 1.090 28 A CA -0.078 51.979 52.037 0.033 0.000 0.807 28 A CB -0.151 18.845 19.000 -0.007 0.000 1.055 28 A HN 0.839 nan 8.150 nan 0.000 0.492 29 T N 0.207 114.713 114.554 -0.079 0.000 2.802 29 T HA 0.035 4.385 4.350 -0.000 0.000 0.269 29 T C 0.952 175.575 174.700 -0.129 0.000 1.062 29 T CA 1.914 63.901 62.100 -0.189 0.000 1.133 29 T CB -0.214 68.568 68.868 -0.143 0.000 0.852 29 T HN 1.453 nan 8.240 nan 0.000 0.485 30 G N 0.628 109.388 108.800 -0.067 0.000 4.132 30 G HA2 0.464 4.424 3.960 -0.000 0.000 0.269 30 G HA3 0.464 4.424 3.960 -0.000 0.000 0.269 30 G C -0.798 174.081 174.900 -0.034 0.000 2.594 30 G CA -0.565 44.506 45.100 -0.048 0.000 0.600 30 G HN 0.247 nan 8.290 nan 0.000 0.341 31 E N -0.044 120.140 120.200 -0.027 0.000 2.449 31 E HA 0.647 4.997 4.350 -0.000 0.000 0.254 31 E C -0.431 176.143 176.600 -0.043 0.000 0.907 31 E CA -0.857 55.523 56.400 -0.033 0.000 0.840 31 E CB 1.650 31.331 29.700 -0.033 0.000 1.459 31 E HN 0.191 nan 8.360 nan 0.000 0.407 32 T N 0.879 115.397 114.554 -0.060 0.000 2.907 32 T HA 0.502 4.852 4.350 -0.000 0.000 0.284 32 T C -0.558 174.063 174.700 -0.131 0.000 1.004 32 T CA -0.717 61.331 62.100 -0.086 0.000 1.063 32 T CB 1.047 69.865 68.868 -0.083 0.000 0.992 32 T HN 0.316 nan 8.240 nan 0.000 0.483 33 V N -0.246 119.547 119.914 -0.202 0.000 2.808 33 V HA 0.712 4.832 4.120 -0.000 0.000 0.308 33 V C -1.097 174.658 176.094 -0.566 0.000 1.099 33 V CA -1.046 61.040 62.300 -0.357 0.000 0.920 33 V CB 2.066 33.665 31.823 -0.373 0.000 1.014 33 V HN 0.879 nan 8.190 nan 0.000 0.425 34 E N 2.961 122.785 120.200 -0.625 0.000 2.238 34 E HA 0.655 5.005 4.350 -0.000 0.000 0.267 34 E C -1.919 174.236 176.600 -0.741 0.000 0.887 34 E CA -0.564 55.474 56.400 -0.602 0.000 0.769 34 E CB 2.720 32.244 29.700 -0.293 0.000 1.187 34 E HN 0.694 nan 8.360 nan 0.000 0.416 35 F N 1.156 120.973 119.950 -0.222 0.000 2.359 35 F HA 0.335 4.862 4.527 -0.000 0.000 0.370 35 F C 0.575 176.231 175.800 -0.239 0.000 1.077 35 F CA -0.709 57.139 58.000 -0.253 0.000 1.136 35 F CB 1.271 39.970 39.000 -0.501 0.000 1.387 35 F HN 0.523 nan 8.300 nan 0.000 0.468 36 A N 1.850 124.638 122.820 -0.053 0.000 2.648 36 A HA 0.313 4.633 4.320 -0.000 0.000 0.269 36 A C 0.665 178.124 177.584 -0.208 0.000 1.392 36 A CA -0.088 51.909 52.037 -0.067 0.000 1.019 36 A CB -0.725 18.264 19.000 -0.019 0.000 1.009 36 A HN 0.707 nan 8.150 nan 0.000 0.565 37 E N -0.616 119.366 120.200 -0.364 0.000 2.624 37 E HA 0.206 4.556 4.350 -0.000 0.000 0.210 37 E C 0.102 176.399 176.600 -0.505 0.000 0.997 37 E CA -0.336 55.418 56.400 -1.077 0.000 0.999 37 E CB 0.355 29.516 29.700 -0.898 0.000 1.040 37 E HN 0.235 nan 8.360 nan 0.000 0.469 38 V N 2.445 122.295 119.914 -0.106 0.000 2.617 38 V HA 0.011 4.131 4.120 -0.000 0.000 0.304 38 V C 0.411 176.628 176.094 0.205 0.000 1.040 38 V CA 0.241 62.589 62.300 0.079 0.000 1.149 38 V CB 0.285 32.149 31.823 0.068 0.000 0.914 38 V HN 0.511 nan 8.190 nan 0.000 0.487 39 L N 4.581 125.934 121.223 0.216 0.000 3.014 39 L HA 0.645 4.985 4.340 -0.000 0.000 0.263 39 L C 0.123 177.090 176.870 0.161 0.000 1.207 39 L CA 0.009 54.989 54.840 0.233 0.000 1.017 39 L CB -0.050 42.154 42.059 0.242 0.000 1.360 39 L HN 0.622 nan 8.230 nan 0.000 0.560 40 M N 1.363 121.053 119.600 0.151 0.000 2.529 40 M HA 0.404 4.884 4.480 -0.000 0.000 0.291 40 M C -2.283 174.104 176.300 0.145 0.000 1.093 40 M CA -0.256 55.126 55.300 0.136 0.000 0.890 40 M CB 2.952 35.638 32.600 0.143 0.000 1.794 40 M HN -0.065 nan 8.290 nan 0.000 0.524 41 I N 1.347 121.990 120.570 0.121 0.000 2.647 41 I HA 0.548 4.718 4.170 -0.000 0.000 0.295 41 I C 0.649 176.816 176.117 0.084 0.000 1.078 41 I CA -0.277 61.093 61.300 0.117 0.000 1.048 41 I CB 1.556 39.603 38.000 0.079 0.000 1.239 41 I HN 0.934 nan 8.210 nan 0.000 0.421 42 A N 6.099 128.971 122.820 0.088 0.000 1.889 42 A HA 0.030 4.350 4.320 -0.000 0.000 0.209 42 A C 0.978 178.518 177.584 -0.073 0.000 1.315 42 A CA 1.454 53.441 52.037 -0.082 0.000 0.611 42 A CB -0.725 18.215 19.000 -0.101 0.000 0.950 42 A HN 1.033 nan 8.150 nan 0.000 0.477 43 N N -1.667 117.010 118.700 -0.039 0.000 2.715 43 N HA -0.248 4.492 4.740 -0.000 0.000 0.166 43 N C 1.071 176.553 175.510 -0.048 0.000 0.833 43 N CA 1.416 54.449 53.050 -0.027 0.000 0.899 43 N CB -1.443 37.041 38.487 -0.004 0.000 0.775 43 N HN 1.037 nan 8.380 nan 0.000 0.716 44 G N -0.448 108.334 108.800 -0.029 0.000 2.476 44 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.218 44 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.218 44 G C 0.263 175.140 174.900 -0.038 0.000 1.164 44 G CA 1.553 46.635 45.100 -0.031 0.000 0.768 44 G HN 0.756 nan 8.290 nan 0.000 0.560 45 E N 0.482 120.664 120.200 -0.031 0.000 2.260 45 E HA 0.210 4.560 4.350 -0.000 0.000 0.266 45 E C -0.497 176.088 176.600 -0.025 0.000 0.887 45 E CA -0.446 55.937 56.400 -0.030 0.000 0.777 45 E CB 1.522 31.212 29.700 -0.016 0.000 1.205 45 E HN 0.710 nan 8.360 nan 0.000 0.414 46 E N 0.667 120.845 120.200 -0.036 0.000 2.568 46 E HA 0.023 4.373 4.350 -0.000 0.000 0.262 46 E C -0.336 176.271 176.600 0.011 0.000 0.961 46 E CA -0.042 56.349 56.400 -0.015 0.000 0.945 46 E CB 0.466 30.158 29.700 -0.014 0.000 0.924 46 E HN 0.011 nan 8.360 nan 0.000 0.467 47 V N 3.979 123.911 119.914 0.031 0.000 2.125 47 V HA 0.057 4.177 4.120 -0.000 0.000 0.263 47 V C -0.327 175.797 176.094 0.050 0.000 1.365 47 V CA -0.794 61.528 62.300 0.037 0.000 1.276 47 V CB -0.978 30.871 31.823 0.044 0.000 1.350 47 V HN 0.601 nan 8.190 nan 0.000 0.487 48 K N 2.701 123.126 120.400 0.042 0.000 2.518 48 K HA 0.306 4.626 4.320 -0.000 0.000 0.276 48 K C -0.190 176.438 176.600 0.046 0.000 0.974 48 K CA 0.025 56.340 56.287 0.047 0.000 0.986 48 K CB 0.177 32.698 32.500 0.035 0.000 0.901 48 K HN 0.548 nan 8.250 nan 0.000 0.497 49 I N -2.281 118.321 120.570 0.054 0.000 3.205 49 I HA 0.731 4.901 4.170 -0.000 0.000 0.310 49 I C 0.634 176.761 176.117 0.018 0.000 1.089 49 I CA -0.354 60.972 61.300 0.044 0.000 1.023 49 I CB 1.627 39.670 38.000 0.073 0.000 1.269 49 I HN 0.546 nan 8.210 nan 0.000 0.512 50 G N 0.551 109.347 108.800 -0.007 0.000 2.851 50 G HA2 0.465 4.425 3.960 -0.000 0.000 0.208 50 G HA3 0.465 4.425 3.960 -0.000 0.000 0.208 50 G C 0.261 175.125 174.900 -0.061 0.000 1.894 50 G CA 0.201 45.287 45.100 -0.024 0.000 0.732 50 G HN 1.037 nan 8.290 nan 0.000 0.802 51 V N -0.528 119.334 119.914 -0.087 0.000 3.524 51 V HA 0.279 4.399 4.120 -0.000 0.000 0.303 51 V C -2.248 173.688 176.094 -0.264 0.000 1.130 51 V CA -1.176 61.040 62.300 -0.140 0.000 1.225 51 V CB -0.598 31.145 31.823 -0.133 0.000 1.056 51 V HN 0.366 nan 8.190 nan 0.000 0.495 52 P HA -0.130 nan 4.420 nan 0.000 0.246 52 P C 0.100 176.601 177.300 -1.332 0.000 1.092 52 P CA 1.508 64.107 63.100 -0.836 0.000 0.795 52 P CB -0.775 30.339 31.700 -0.976 0.000 0.700 53 F N -0.123 119.853 119.950 0.043 0.000 1.398 53 F HA -0.359 4.168 4.527 -0.000 0.000 0.069 53 F C 0.645 176.472 175.800 0.045 0.000 0.152 53 F CA 0.378 58.409 58.000 0.051 0.000 0.300 53 F CB -1.671 37.370 39.000 0.069 0.000 0.715 53 F HN 0.258 nan 8.300 nan 0.000 0.665 54 V N 1.714 121.858 119.914 0.383 0.000 3.234 54 V HA 0.334 4.454 4.120 -0.000 0.000 0.317 54 V C 0.596 176.820 176.094 0.218 0.000 1.081 54 V CA 0.258 62.682 62.300 0.207 0.000 1.037 54 V CB 1.441 33.370 31.823 0.177 0.000 1.148 54 V HN 0.949 nan 8.190 nan 0.000 0.453 55 D N 1.255 121.727 120.400 0.120 0.000 2.458 55 D HA 0.194 4.834 4.640 -0.000 0.000 0.252 55 D C 1.019 177.386 176.300 0.111 0.000 1.221 55 D CA 0.935 54.996 54.000 0.101 0.000 0.985 55 D CB -1.064 39.764 40.800 0.048 0.000 1.050 55 D HN 0.665 nan 8.370 nan 0.000 0.411 56 G N -1.050 107.795 108.800 0.075 0.000 2.525 56 G HA2 0.418 4.378 3.960 -0.000 0.000 0.276 56 G HA3 0.418 4.378 3.960 -0.000 0.000 0.276 56 G C 0.542 175.479 174.900 0.062 0.000 1.388 56 G CA 0.276 45.411 45.100 0.059 0.000 1.050 56 G HN 0.872 nan 8.290 nan 0.000 0.520 57 G N -2.779 106.044 108.800 0.039 0.000 2.892 57 G HA2 0.255 4.215 3.960 -0.000 0.000 0.686 57 G HA3 0.255 4.215 3.960 -0.000 0.000 0.686 57 G C -0.498 174.414 174.900 0.021 0.000 1.244 57 G CA -0.015 45.103 45.100 0.030 0.000 0.947 57 G HN 1.580 nan 8.290 nan 0.000 0.584 58 V N 3.658 123.568 119.914 -0.006 0.000 3.156 58 V HA 0.870 4.990 4.120 -0.000 0.000 0.310 58 V C -0.261 175.797 176.094 -0.060 0.000 1.234 58 V CA -1.168 61.109 62.300 -0.037 0.000 1.065 58 V CB 2.228 34.018 31.823 -0.055 0.000 1.088 58 V HN 0.908 nan 8.190 nan 0.000 0.451 59 I N 2.981 123.490 120.570 -0.102 0.000 2.439 59 I HA 0.442 4.612 4.170 -0.000 0.000 0.283 59 I C -0.393 175.635 176.117 -0.148 0.000 1.023 59 I CA -0.537 60.691 61.300 -0.120 0.000 1.100 59 I CB 1.569 39.431 38.000 -0.230 0.000 1.238 59 I HN 0.507 nan 8.210 nan 0.000 0.445 60 K N 4.999 125.329 120.400 -0.117 0.000 2.098 60 K HA 0.915 5.235 4.320 -0.000 0.000 0.258 60 K C -0.548 176.004 176.600 -0.080 0.000 0.973 60 K CA -0.678 55.525 56.287 -0.141 0.000 0.898 60 K CB 2.361 34.801 32.500 -0.101 0.000 1.057 60 K HN 0.657 nan 8.250 nan 0.000 0.447 61 A N 1.372 124.137 122.820 -0.091 0.000 2.597 61 A HA 0.347 4.667 4.320 -0.000 0.000 0.292 61 A C -1.757 175.812 177.584 -0.025 0.000 1.057 61 A CA -0.716 51.315 52.037 -0.010 0.000 0.674 61 A CB 1.532 20.596 19.000 0.107 0.000 1.278 61 A HN 0.658 nan 8.150 nan 0.000 0.416 62 E N 0.248 120.448 120.200 0.001 0.000 2.242 62 E HA 0.542 4.892 4.350 -0.000 0.000 0.275 62 E C -0.433 176.175 176.600 0.014 0.000 1.002 62 E CA -0.320 56.077 56.400 -0.006 0.000 0.841 62 E CB 1.573 31.268 29.700 -0.009 0.000 1.109 62 E HN 1.360 nan 8.360 nan 0.000 0.394 63 V N 2.373 122.292 119.914 0.009 0.000 2.368 63 V HA 0.444 4.564 4.120 -0.000 0.000 0.266 63 V C -0.191 175.901 176.094 -0.003 0.000 1.045 63 V CA -0.885 61.434 62.300 0.031 0.000 0.899 63 V CB 0.919 32.784 31.823 0.069 0.000 1.006 63 V HN 0.437 nan 8.190 nan 0.000 0.470 64 V N 4.394 124.301 119.914 -0.012 0.000 2.247 64 V HA 0.787 4.907 4.120 -0.000 0.000 0.262 64 V C 0.927 176.971 176.094 -0.084 0.000 1.096 64 V CA 0.029 62.302 62.300 -0.045 0.000 0.895 64 V CB -0.772 31.033 31.823 -0.029 0.000 1.141 64 V HN 1.969 nan 8.190 nan 0.000 0.478 65 A N 3.302 126.035 122.820 -0.144 0.000 4.207 65 A HA -0.102 4.218 4.320 -0.000 0.000 0.604 65 A C -0.122 177.388 177.584 -0.123 0.000 0.810 65 A CA 0.528 52.430 52.037 -0.226 0.000 0.449 65 A CB -0.796 18.134 19.000 -0.118 0.000 3.445 65 A HN 1.001 nan 8.150 nan 0.000 0.518 66 H N -0.099 118.928 119.070 -0.072 0.000 2.797 66 H HA 0.873 5.429 4.556 -0.000 0.000 0.362 66 H C 0.676 176.115 175.328 0.185 0.000 1.183 66 H CA -0.389 55.635 56.048 -0.039 0.000 1.197 66 H CB 1.373 31.159 29.762 0.040 0.000 1.835 66 H HN 1.856 nan 8.280 nan 0.000 0.567 67 G N -0.460 108.714 108.800 0.624 0.000 2.441 67 G HA2 0.420 4.380 3.960 -0.000 0.000 0.294 67 G HA3 0.420 4.380 3.960 -0.000 0.000 0.294 67 G C -1.517 173.614 174.900 0.386 0.000 1.393 67 G CA -1.044 44.425 45.100 0.616 0.000 0.796 67 G HN 0.407 nan 8.290 nan 0.000 0.494 68 R N 0.648 121.065 120.500 -0.138 0.000 2.358 68 R HA 0.491 4.831 4.340 -0.000 0.000 0.309 68 R C 0.771 176.875 176.300 -0.327 0.000 1.026 68 R CA -0.305 55.529 56.100 -0.443 0.000 0.909 68 R CB 1.542 31.386 30.300 -0.760 0.000 1.153 68 R HN 0.747 nan 8.270 nan 0.000 0.515 69 G N 1.877 110.418 108.800 -0.433 0.000 2.393 69 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.268 69 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.268 69 G C 0.057 174.788 174.900 -0.280 0.000 1.472 69 G CA -0.442 44.400 45.100 -0.430 0.000 1.059 69 G HN 0.552 nan 8.290 nan 0.000 0.555 70 E N -0.583 119.480 120.200 -0.228 0.000 2.521 70 E HA -0.003 4.347 4.350 -0.000 0.000 0.269 70 E C 0.027 176.533 176.600 -0.157 0.000 1.182 70 E CA 0.682 56.987 56.400 -0.158 0.000 1.053 70 E CB 0.314 29.941 29.700 -0.121 0.000 1.013 70 E HN 0.332 nan 8.360 nan 0.000 0.470 71 K N 1.896 122.226 120.400 -0.116 0.000 2.484 71 K HA 0.178 4.498 4.320 -0.000 0.000 0.226 71 K C -1.018 175.548 176.600 -0.056 0.000 1.031 71 K CA -0.462 55.764 56.287 -0.103 0.000 1.026 71 K CB 0.315 32.757 32.500 -0.096 0.000 1.412 71 K HN 0.298 nan 8.250 nan 0.000 0.492 72 V N 1.634 121.530 119.914 -0.030 0.000 2.655 72 V HA 0.167 4.287 4.120 -0.000 0.000 0.300 72 V C 0.042 176.143 176.094 0.012 0.000 1.044 72 V CA -0.406 61.894 62.300 0.000 0.000 1.095 72 V CB 0.341 32.182 31.823 0.031 0.000 0.952 72 V HN 0.481 nan 8.190 nan 0.000 0.485 73 K N 5.296 125.693 120.400 -0.004 0.000 2.248 73 K HA 0.541 4.861 4.320 -0.000 0.000 0.281 73 K C -0.666 175.931 176.600 -0.005 0.000 1.054 73 K CA -0.270 56.013 56.287 -0.007 0.000 0.903 73 K CB 1.815 34.302 32.500 -0.022 0.000 1.077 73 K HN 0.670 nan 8.250 nan 0.000 0.474 74 I N 3.542 124.112 120.570 -0.000 0.000 2.297 74 I HA 0.126 4.296 4.170 -0.000 0.000 0.291 74 I C -0.259 175.848 176.117 -0.016 0.000 1.033 74 I CA -0.859 60.438 61.300 -0.006 0.000 1.253 74 I CB 1.146 39.144 38.000 -0.004 0.000 1.396 74 I HN 0.092 nan 8.210 nan 0.000 0.476 75 V N 6.821 126.724 119.914 -0.017 0.000 2.513 75 V HA 0.411 4.531 4.120 -0.000 0.000 0.299 75 V C -0.068 176.016 176.094 -0.016 0.000 1.035 75 V CA -0.815 61.469 62.300 -0.027 0.000 0.889 75 V CB 1.832 33.637 31.823 -0.030 0.000 0.988 75 V HN 0.609 nan 8.190 nan 0.000 0.440 76 K N 4.894 125.262 120.400 -0.054 0.000 2.621 76 K HA 0.476 4.796 4.320 -0.000 0.000 0.233 76 K C -1.403 175.095 176.600 -0.170 0.000 0.972 76 K CA -0.200 56.038 56.287 -0.081 0.000 0.988 76 K CB 1.868 34.304 32.500 -0.107 0.000 1.187 76 K HN 0.620 nan 8.250 nan 0.000 0.471 77 F N 2.180 122.022 119.950 -0.179 0.000 2.507 77 F HA 0.465 4.992 4.527 -0.000 0.000 0.325 77 F C -0.570 175.228 175.800 -0.004 0.000 1.116 77 F CA -0.873 57.033 58.000 -0.156 0.000 0.930 77 F CB 1.350 40.292 39.000 -0.097 0.000 1.146 77 F HN 0.265 nan 8.300 nan 0.000 0.447 78 R N 6.807 126.910 120.500 -0.662 0.000 2.467 78 R HA 0.314 4.654 4.340 -0.000 0.000 0.299 78 R C -0.595 175.276 176.300 -0.715 0.000 1.120 78 R CA -0.863 54.987 56.100 -0.417 0.000 0.940 78 R CB 0.823 31.171 30.300 0.079 0.000 1.161 78 R HN 0.863 nan 8.270 nan 0.000 0.506 79 R N 2.921 122.981 120.500 -0.734 0.000 2.758 79 R HA 0.039 4.379 4.340 -0.000 0.000 0.263 79 R C -0.120 176.073 176.300 -0.179 0.000 1.010 79 R CA -0.004 55.835 56.100 -0.435 0.000 1.114 79 R CB 0.355 30.581 30.300 -0.124 0.000 0.985 79 R HN 0.737 nan 8.270 nan 0.000 0.439 80 R N -1.146 119.313 120.500 -0.069 0.000 4.010 80 R HA -0.152 4.188 4.340 -0.000 0.000 0.409 80 R C -0.662 175.636 176.300 -0.003 0.000 1.120 80 R CA 1.864 57.957 56.100 -0.012 0.000 1.244 80 R CB -0.890 29.401 30.300 -0.014 0.000 1.799 80 R HN 0.663 nan 8.270 nan 0.000 0.559 81 K N 0.300 120.685 120.400 -0.024 0.000 2.318 81 K HA 0.250 4.570 4.320 -0.000 0.000 0.249 81 K C -0.314 176.360 176.600 0.123 0.000 0.942 81 K CA -0.917 55.390 56.287 0.033 0.000 0.808 81 K CB 1.120 33.619 32.500 -0.001 0.000 1.189 81 K HN 0.000 nan 8.250 nan 0.000 0.428 82 H N 1.180 120.272 119.070 0.037 0.000 4.313 82 H HA 0.048 4.604 4.556 -0.000 0.000 0.194 82 H C -1.201 174.222 175.328 0.157 0.000 1.339 82 H CA 0.369 56.462 56.048 0.076 0.000 1.317 82 H CB -1.033 28.765 29.762 0.060 0.000 1.521 82 H HN 0.353 nan 8.280 nan 0.000 0.809 83 Y N 1.068 121.348 120.300 -0.033 0.000 2.331 83 Y HA 0.482 5.032 4.550 -0.000 0.000 0.334 83 Y C -0.618 175.277 175.900 -0.007 0.000 0.960 83 Y CA -0.960 57.110 58.100 -0.051 0.000 1.130 83 Y CB 0.650 39.061 38.460 -0.082 0.000 1.164 83 Y HN 0.168 nan 8.280 nan 0.000 0.458 84 R N 4.734 125.027 120.500 -0.344 0.000 2.668 84 R HA 0.462 4.802 4.340 -0.000 0.000 0.272 84 R C -1.861 174.212 176.300 -0.379 0.000 1.019 84 R CA -1.284 54.677 56.100 -0.232 0.000 0.894 84 R CB 2.714 33.015 30.300 0.002 0.000 1.228 84 R HN 0.601 nan 8.270 nan 0.000 0.460 85 K N 2.296 122.522 120.400 -0.290 0.000 2.635 85 K HA 0.174 4.494 4.320 -0.000 0.000 0.266 85 K C -1.646 174.889 176.600 -0.107 0.000 1.033 85 K CA -0.361 55.806 56.287 -0.200 0.000 0.919 85 K CB 1.793 34.138 32.500 -0.258 0.000 1.289 85 K HN 0.418 nan 8.250 nan 0.000 0.463 86 Q N 1.802 121.561 119.800 -0.068 0.000 2.235 86 Q HA 0.444 4.784 4.340 -0.000 0.000 0.256 86 Q C -1.400 174.585 176.000 -0.025 0.000 0.951 86 Q CA -0.426 55.349 55.803 -0.046 0.000 0.890 86 Q CB 2.190 30.901 28.738 -0.046 0.000 1.279 86 Q HN 0.427 nan 8.270 nan 0.000 0.444 87 Q N 0.540 120.331 119.800 -0.014 0.000 2.364 87 Q HA 0.511 4.851 4.340 -0.000 0.000 0.257 87 Q C -1.446 174.563 176.000 0.015 0.000 0.956 87 Q CA -0.428 55.377 55.803 0.003 0.000 0.924 87 Q CB 1.487 30.230 28.738 0.009 0.000 1.413 87 Q HN 0.860 nan 8.270 nan 0.000 0.418 88 G N 1.777 110.590 108.800 0.022 0.000 2.356 88 G HA2 0.509 4.469 3.960 -0.000 0.000 0.322 88 G HA3 0.509 4.469 3.960 -0.000 0.000 0.322 88 G C -1.285 173.662 174.900 0.079 0.000 1.125 88 G CA 0.019 45.136 45.100 0.029 0.000 0.885 88 G HN 0.600 nan 8.290 nan 0.000 0.467 89 H N 0.414 119.460 119.070 -0.041 0.000 2.834 89 H HA 0.683 5.239 4.556 -0.000 0.000 0.369 89 H C 0.689 175.972 175.328 -0.074 0.000 1.174 89 H CA -1.045 54.976 56.048 -0.045 0.000 1.165 89 H CB 2.250 31.993 29.762 -0.031 0.000 1.820 89 H HN 0.474 nan 8.280 nan 0.000 0.558 90 R N 0.962 120.994 120.500 -0.779 0.000 2.702 90 R HA 0.149 4.489 4.340 -0.000 0.000 0.223 90 R C -0.673 175.264 176.300 -0.606 0.000 0.953 90 R CA 0.341 56.113 56.100 -0.547 0.000 1.068 90 R CB 0.417 30.472 30.300 -0.408 0.000 1.600 90 R HN 0.731 nan 8.270 nan 0.000 0.602 91 Q N -1.307 118.003 119.800 -0.817 0.000 0.421 91 Q HA -0.228 4.112 4.340 -0.000 0.000 0.233 91 Q C -1.853 174.001 176.000 -0.243 0.000 1.100 91 Q CA 1.590 57.196 55.803 -0.327 0.000 0.201 91 Q CB -0.534 28.129 28.738 -0.124 0.000 5.634 91 Q HN 0.295 nan 8.270 nan 0.000 0.292 92 W N 1.695 123.012 121.300 0.029 0.000 2.962 92 W HA 0.774 5.434 4.660 0.000 0.000 0.341 92 W C -0.671 176.006 176.519 0.263 0.000 1.155 92 W CA -0.196 57.229 57.345 0.133 0.000 1.165 92 W CB 1.583 31.094 29.460 0.086 0.000 1.435 92 W HN 0.576 nan 8.180 nan 0.000 0.546 93 F N 0.505 120.671 119.950 0.359 0.000 2.622 93 F HA 0.649 5.176 4.527 -0.000 0.000 0.318 93 F C -0.780 175.123 175.800 0.172 0.000 1.135 93 F CA -1.060 57.052 58.000 0.186 0.000 1.015 93 F CB 0.971 40.039 39.000 0.113 0.000 1.275 93 F HN 0.189 nan 8.300 nan 0.000 0.457 94 T N 0.606 115.107 114.554 -0.089 0.000 2.875 94 T HA 0.594 4.944 4.350 -0.000 0.000 0.284 94 T C -1.137 173.452 174.700 -0.185 0.000 0.995 94 T CA -0.600 61.392 62.100 -0.180 0.000 1.060 94 T CB 1.921 70.675 68.868 -0.189 0.000 0.967 94 T HN 0.578 nan 8.240 nan 0.000 0.476 95 D N 0.566 120.873 120.400 -0.157 0.000 2.342 95 D HA 0.619 5.259 4.640 -0.000 0.000 0.243 95 D C -0.246 176.051 176.300 -0.005 0.000 1.019 95 D CA -0.495 53.440 54.000 -0.109 0.000 0.864 95 D CB 1.880 42.575 40.800 -0.174 0.000 1.315 95 D HN 0.663 nan 8.370 nan 0.000 0.468 96 V N -0.891 119.037 119.914 0.025 0.000 3.074 96 V HA 0.572 4.692 4.120 -0.000 0.000 0.314 96 V C 0.454 176.579 176.094 0.053 0.000 1.117 96 V CA -0.844 61.498 62.300 0.070 0.000 1.014 96 V CB 2.303 34.222 31.823 0.160 0.000 1.057 96 V HN 0.560 nan 8.190 nan 0.000 0.438 97 K N 0.392 120.824 120.400 0.054 0.000 2.399 97 K HA 0.450 4.770 4.320 -0.000 0.000 0.196 97 K C -0.417 176.212 176.600 0.048 0.000 1.103 97 K CA -0.034 56.277 56.287 0.040 0.000 0.986 97 K CB 0.213 32.727 32.500 0.023 0.000 0.952 97 K HN 0.695 nan 8.250 nan 0.000 0.541 98 I N 2.044 122.652 120.570 0.063 0.000 8.182 98 I HA -0.259 3.911 4.170 -0.000 0.000 0.126 98 I C 0.606 176.740 176.117 0.028 0.000 1.835 98 I CA 1.047 62.381 61.300 0.056 0.000 2.072 98 I CB -1.115 36.928 38.000 0.073 0.000 3.753 98 I HN 0.433 nan 8.210 nan 0.000 0.180 99 T N 0.721 115.281 114.554 0.010 0.000 2.969 99 T HA 0.381 4.731 4.350 -0.000 0.000 0.250 99 T C 1.381 176.077 174.700 -0.005 0.000 1.021 99 T CA 0.382 62.483 62.100 0.002 0.000 1.003 99 T CB 0.273 69.137 68.868 -0.007 0.000 1.040 99 T HN 0.753 nan 8.240 nan 0.000 0.492 100 G N 2.865 111.654 108.800 -0.018 0.000 2.781 100 G HA2 0.360 4.320 3.960 -0.000 0.000 0.157 100 G HA3 0.360 4.320 3.960 -0.000 0.000 0.157 100 G C 0.177 175.069 174.900 -0.012 0.000 1.823 100 G CA 0.274 45.357 45.100 -0.027 0.000 0.932 100 G HN 0.591 nan 8.290 nan 0.000 0.398 101 I N -0.039 120.520 120.570 -0.020 0.000 6.681 101 I HA -0.137 4.033 4.170 -0.000 0.000 0.126 101 I C 0.320 176.442 176.117 0.009 0.000 1.829 101 I CA 0.495 61.796 61.300 0.001 0.000 2.038 101 I CB -2.700 35.316 38.000 0.026 0.000 3.527 101 I HN 0.567 nan 8.210 nan 0.000 0.169 102 S N 2.056 117.757 115.700 0.000 0.000 2.433 102 S HA 0.852 5.322 4.470 -0.000 0.000 0.310 102 S C 0.684 175.293 174.600 0.015 0.000 1.097 102 S CA -0.073 58.130 58.200 0.005 0.000 1.103 102 S CB 2.261 65.458 63.200 -0.004 0.000 0.992 102 S HN 1.105 nan 8.310 nan 0.000 0.469 103 A N 0.000 122.832 122.820 0.021 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 52.053 52.037 0.026 0.000 0.836 103 A CB 0.000 19.013 19.000 0.022 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486