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 3df4_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 0.000 176.522 176.300 0.370 0.000 1.140 1 M CA 0.000 55.417 55.300 0.196 0.000 0.988 1 M CB 0.000 32.682 32.600 0.137 0.000 1.302 2 Y N 0.022 120.358 120.300 0.059 0.000 2.545 2 Y HA 0.901 5.451 4.550 -0.000 0.000 0.348 2 Y C -0.319 175.637 175.900 0.093 0.000 1.002 2 Y CA -0.869 57.271 58.100 0.067 0.000 1.039 2 Y CB 2.389 40.880 38.460 0.053 0.000 1.271 2 Y HN 0.824 nan 8.280 nan 0.000 0.467 3 A N 1.477 124.359 122.820 0.103 0.000 2.590 3 A HA 0.747 5.067 4.320 -0.000 0.000 0.296 3 A C -1.884 175.760 177.584 0.100 0.000 1.050 3 A CA -0.253 51.881 52.037 0.163 0.000 0.697 3 A CB 0.658 19.795 19.000 0.228 0.000 1.277 3 A HN 1.207 nan 8.150 nan 0.000 0.411 4 V N -0.897 119.121 119.914 0.173 0.000 3.147 4 V HA 1.052 5.172 4.120 -0.000 0.000 0.306 4 V C -0.698 175.497 176.094 0.169 0.000 1.209 4 V CA -0.618 61.683 62.300 0.002 0.000 1.023 4 V CB 1.257 33.076 31.823 -0.006 0.000 1.059 4 V HN 2.383 nan 8.190 nan 0.000 0.435 5 F N -0.909 119.014 119.950 -0.045 0.000 3.132 5 F HA 0.663 5.190 4.527 -0.000 0.000 0.331 5 F C -1.131 174.581 175.800 -0.147 0.000 1.108 5 F CA -0.949 56.982 58.000 -0.116 0.000 0.858 5 F CB 1.391 40.227 39.000 -0.272 0.000 1.420 5 F HN 0.731 nan 8.300 nan 0.000 0.454 6 Q N 2.351 122.211 119.800 0.101 0.000 2.423 6 Q HA 0.458 4.798 4.340 -0.000 0.000 0.235 6 Q C 0.185 176.211 176.000 0.043 0.000 1.100 6 Q CA 0.175 56.002 55.803 0.039 0.000 0.908 6 Q CB 0.859 29.647 28.738 0.083 0.000 1.312 6 Q HN 0.851 nan 8.270 nan 0.000 0.497 7 S N 2.183 117.886 115.700 0.005 0.000 2.154 7 S HA 0.081 4.551 4.470 -0.000 0.000 0.154 7 S C 1.453 176.115 174.600 0.103 0.000 1.392 7 S CA 0.340 58.581 58.200 0.069 0.000 2.418 7 S CB -1.099 62.196 63.200 0.158 0.000 0.325 7 S HN 0.638 nan 8.310 nan 0.000 0.348 8 G N -0.132 108.740 108.800 0.121 0.000 2.396 8 G HA2 0.389 4.349 3.960 -0.000 0.000 0.214 8 G HA3 0.389 4.349 3.960 -0.000 0.000 0.214 8 G C 0.963 175.914 174.900 0.084 0.000 1.166 8 G CA 0.598 45.762 45.100 0.107 0.000 0.793 8 G HN 1.119 nan 8.290 nan 0.000 0.533 9 G N -1.327 107.516 108.800 0.071 0.000 3.912 9 G HA2 0.325 4.285 3.960 -0.000 0.000 0.203 9 G HA3 0.325 4.285 3.960 -0.000 0.000 0.203 9 G C 0.191 175.099 174.900 0.013 0.000 1.112 9 G CA -0.220 44.907 45.100 0.045 0.000 0.871 9 G HN 0.367 nan 8.290 nan 0.000 0.549 10 K N 0.337 120.737 120.400 -0.001 0.000 2.312 10 K HA 0.769 5.089 4.320 -0.000 0.000 0.236 10 K C -0.055 176.437 176.600 -0.179 0.000 1.079 10 K CA -0.590 55.639 56.287 -0.098 0.000 0.900 10 K CB 0.825 33.234 32.500 -0.151 0.000 1.297 10 K HN 0.143 nan 8.250 nan 0.000 0.498 11 Q N -0.016 119.577 119.800 -0.346 0.000 2.306 11 Q HA 0.524 4.864 4.340 -0.000 0.000 0.269 11 Q C -1.116 174.422 176.000 -0.770 0.000 1.053 11 Q CA -0.908 54.629 55.803 -0.444 0.000 0.879 11 Q CB 1.863 30.423 28.738 -0.297 0.000 1.344 11 Q HN 0.471 nan 8.270 nan 0.000 0.464 12 H N -0.173 118.488 119.070 -0.680 0.000 3.083 12 H HA 0.200 4.756 4.556 -0.000 0.000 0.339 12 H C -1.256 173.808 175.328 -0.440 0.000 1.020 12 H CA -0.570 55.154 56.048 -0.539 0.000 1.360 12 H CB 1.474 30.896 29.762 -0.567 0.000 1.811 12 H HN 0.281 nan 8.280 nan 0.000 0.493 13 R N 3.958 124.337 120.500 -0.201 0.000 3.268 13 R HA 0.246 4.586 4.340 -0.000 0.000 0.217 13 R C -0.677 175.533 176.300 -0.149 0.000 1.568 13 R CA -0.040 55.919 56.100 -0.235 0.000 1.322 13 R CB -0.290 29.818 30.300 -0.319 0.000 1.280 13 R HN 0.392 nan 8.270 nan 0.000 0.667 14 V N 1.913 121.812 119.914 -0.024 0.000 3.406 14 V HA 0.623 4.743 4.120 -0.000 0.000 0.305 14 V C -0.757 175.380 176.094 0.072 0.000 1.136 14 V CA -0.183 62.159 62.300 0.071 0.000 1.011 14 V CB 2.169 34.126 31.823 0.223 0.000 1.221 14 V HN 0.839 nan 8.190 nan 0.000 0.454 15 S N 0.733 116.493 115.700 0.099 0.000 2.570 15 S HA 0.306 4.776 4.470 -0.000 0.000 0.286 15 S C -0.924 173.730 174.600 0.090 0.000 1.143 15 S CA -0.490 57.771 58.200 0.102 0.000 0.921 15 S CB 0.910 64.170 63.200 0.099 0.000 1.108 15 S HN 1.180 nan 8.310 nan 0.000 0.456 16 E N 1.650 121.900 120.200 0.083 0.000 3.025 16 E HA 0.291 4.641 4.350 -0.000 0.000 0.248 16 E C 1.132 177.765 176.600 0.054 0.000 0.938 16 E CA 0.627 57.063 56.400 0.061 0.000 0.958 16 E CB -0.781 28.948 29.700 0.049 0.000 0.898 16 E HN 1.683 nan 8.360 nan 0.000 0.537 17 G N 3.498 112.327 108.800 0.049 0.000 3.180 17 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.197 17 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.197 17 G C -0.334 174.593 174.900 0.046 0.000 1.149 17 G CA -0.128 44.998 45.100 0.043 0.000 0.847 17 G HN 0.716 nan 8.290 nan 0.000 0.469 18 Q N 2.370 122.202 119.800 0.054 0.000 2.314 18 Q HA 0.547 4.887 4.340 -0.000 0.000 0.257 18 Q C 0.118 176.156 176.000 0.063 0.000 0.975 18 Q CA 0.139 55.975 55.803 0.054 0.000 0.933 18 Q CB 0.745 29.515 28.738 0.053 0.000 1.195 18 Q HN 0.474 nan 8.270 nan 0.000 0.426 19 T N 0.326 114.914 114.554 0.057 0.000 2.907 19 T HA 0.486 4.836 4.350 -0.000 0.000 0.298 19 T C 0.313 175.052 174.700 0.065 0.000 1.017 19 T CA -0.645 61.492 62.100 0.063 0.000 1.118 19 T CB 0.945 69.847 68.868 0.058 0.000 0.948 19 T HN 0.441 nan 8.240 nan 0.000 0.531 20 V N 2.311 122.264 119.914 0.066 0.000 3.145 20 V HA 0.827 4.947 4.120 -0.000 0.000 0.311 20 V C -0.103 176.014 176.094 0.038 0.000 1.238 20 V CA -1.604 60.713 62.300 0.027 0.000 1.066 20 V CB 1.957 33.754 31.823 -0.044 0.000 1.144 20 V HN 1.218 nan 8.190 nan 0.000 0.465 21 R N 0.819 121.315 120.500 -0.007 0.000 2.740 21 R HA 0.929 5.269 4.340 -0.000 0.000 0.273 21 R C -1.773 174.540 176.300 0.020 0.000 0.998 21 R CA -0.799 55.353 56.100 0.087 0.000 0.900 21 R CB 1.941 32.406 30.300 0.275 0.000 1.223 21 R HN 0.697 nan 8.270 nan 0.000 0.466 22 L N -2.126 119.154 121.223 0.095 0.000 2.669 22 L HA 0.568 4.908 4.340 -0.000 0.000 0.255 22 L C -0.731 176.219 176.870 0.133 0.000 1.123 22 L CA -1.641 53.264 54.840 0.108 0.000 0.941 22 L CB 1.165 43.276 42.059 0.086 0.000 1.552 22 L HN 0.426 nan 8.230 nan 0.000 0.394 23 E N 1.741 122.017 120.200 0.128 0.000 2.529 23 E HA -0.052 4.298 4.350 -0.000 0.000 0.259 23 E C -0.306 176.323 176.600 0.049 0.000 0.966 23 E CA 0.229 56.698 56.400 0.115 0.000 0.937 23 E CB 0.530 30.291 29.700 0.102 0.000 0.923 23 E HN 0.464 nan 8.360 nan 0.000 0.468 24 K N 4.334 124.747 120.400 0.021 0.000 2.325 24 K HA -0.163 4.157 4.320 -0.000 0.000 0.258 24 K C -0.488 176.036 176.600 -0.127 0.000 1.250 24 K CA 0.121 56.330 56.287 -0.129 0.000 1.260 24 K CB -0.006 32.407 32.500 -0.146 0.000 0.785 24 K HN 0.258 nan 8.250 nan 0.000 0.501 25 L N 4.023 125.165 121.223 -0.135 0.000 2.326 25 L HA 0.094 4.434 4.340 -0.000 0.000 0.278 25 L C 0.558 177.403 176.870 -0.042 0.000 1.092 25 L CA 0.240 55.052 54.840 -0.046 0.000 0.810 25 L CB 1.247 43.316 42.059 0.015 0.000 1.153 25 L HN 0.642 nan 8.230 nan 0.000 0.439 26 D N 4.076 124.465 120.400 -0.019 0.000 2.671 26 D HA 0.122 4.762 4.640 -0.000 0.000 0.228 26 D C -0.248 176.069 176.300 0.029 0.000 1.102 26 D CA 0.057 54.059 54.000 0.003 0.000 1.044 26 D CB -0.106 40.678 40.800 -0.027 0.000 1.113 26 D HN 0.104 nan 8.370 nan 0.000 0.480 27 I N 0.970 121.596 120.570 0.093 0.000 2.689 27 I HA 0.364 4.534 4.170 -0.000 0.000 0.299 27 I C 0.755 176.889 176.117 0.029 0.000 1.059 27 I CA -1.489 59.839 61.300 0.047 0.000 1.055 27 I CB 1.053 39.068 38.000 0.024 0.000 1.243 27 I HN 0.051 nan 8.210 nan 0.000 0.425 28 A N 3.524 126.317 122.820 -0.044 0.000 2.615 28 A HA 0.104 4.424 4.320 -0.000 0.000 0.230 28 A C 1.401 178.876 177.584 -0.182 0.000 1.062 28 A CA 0.637 52.612 52.037 -0.103 0.000 0.758 28 A CB -0.286 18.665 19.000 -0.081 0.000 0.995 28 A HN 0.884 nan 8.150 nan 0.000 0.511 29 T N 0.963 115.360 114.554 -0.261 0.000 2.778 29 T HA -0.001 4.349 4.350 -0.000 0.000 0.269 29 T C 1.042 175.638 174.700 -0.174 0.000 1.050 29 T CA 1.787 63.691 62.100 -0.327 0.000 1.137 29 T CB -0.188 68.538 68.868 -0.237 0.000 0.860 29 T HN 1.314 nan 8.240 nan 0.000 0.468 30 G N 1.001 109.732 108.800 -0.115 0.000 3.598 30 G HA2 0.523 4.483 3.960 -0.000 0.000 0.320 30 G HA3 0.523 4.483 3.960 -0.000 0.000 0.320 30 G C -0.968 173.893 174.900 -0.064 0.000 1.560 30 G CA -0.359 44.697 45.100 -0.074 0.000 0.904 30 G HN 0.074 nan 8.290 nan 0.000 0.489 31 E N 0.764 120.927 120.200 -0.061 0.000 2.446 31 E HA 0.554 4.904 4.350 -0.000 0.000 0.276 31 E C -0.875 175.680 176.600 -0.074 0.000 0.969 31 E CA -0.471 55.890 56.400 -0.064 0.000 0.800 31 E CB 2.311 31.972 29.700 -0.066 0.000 1.341 31 E HN 0.209 nan 8.360 nan 0.000 0.460 32 T N 1.084 115.586 114.554 -0.086 0.000 2.767 32 T HA 0.440 4.790 4.350 -0.000 0.000 0.284 32 T C 0.067 174.670 174.700 -0.161 0.000 0.973 32 T CA -0.634 61.399 62.100 -0.112 0.000 0.996 32 T CB 0.883 69.694 68.868 -0.095 0.000 0.927 32 T HN 0.326 nan 8.240 nan 0.000 0.456 33 V N 0.390 120.161 119.914 -0.238 0.000 2.769 33 V HA 0.739 4.859 4.120 -0.000 0.000 0.312 33 V C -0.586 175.221 176.094 -0.479 0.000 1.058 33 V CA -0.881 61.194 62.300 -0.375 0.000 0.952 33 V CB 2.113 33.628 31.823 -0.513 0.000 1.019 33 V HN 0.762 nan 8.190 nan 0.000 0.445 34 E N 2.629 122.530 120.200 -0.497 0.000 2.220 34 E HA 0.418 4.768 4.350 -0.000 0.000 0.256 34 E C -1.807 174.521 176.600 -0.453 0.000 0.881 34 E CA -0.271 55.878 56.400 -0.417 0.000 0.766 34 E CB 1.943 31.510 29.700 -0.221 0.000 1.187 34 E HN 0.706 nan 8.360 nan 0.000 0.419 35 F N 1.429 121.214 119.950 -0.276 0.000 2.404 35 F HA 0.221 4.748 4.527 -0.000 0.000 0.359 35 F C 1.204 176.869 175.800 -0.225 0.000 1.134 35 F CA -0.334 57.477 58.000 -0.316 0.000 1.160 35 F CB 1.049 39.667 39.000 -0.638 0.000 1.186 35 F HN 0.582 nan 8.300 nan 0.000 0.526 36 A N 2.218 125.018 122.820 -0.032 0.000 2.081 36 A HA 0.020 4.340 4.320 -0.000 0.000 0.214 36 A C 1.220 178.660 177.584 -0.239 0.000 1.158 36 A CA 0.124 52.106 52.037 -0.092 0.000 0.724 36 A CB -0.516 18.431 19.000 -0.089 0.000 0.826 36 A HN 0.645 nan 8.150 nan 0.000 0.463 37 E N 0.483 120.444 120.200 -0.399 0.000 2.705 37 E HA 0.251 4.601 4.350 -0.000 0.000 0.272 37 E C -0.162 176.138 176.600 -0.499 0.000 1.528 37 E CA -0.161 55.555 56.400 -1.141 0.000 1.750 37 E CB -0.723 28.393 29.700 -0.973 0.000 1.439 37 E HN 0.146 nan 8.360 nan 0.000 0.449 38 V N 2.010 121.870 119.914 -0.090 0.000 2.432 38 V HA 0.199 4.319 4.120 -0.000 0.000 0.271 38 V C 0.150 176.446 176.094 0.335 0.000 1.046 38 V CA -0.607 61.807 62.300 0.189 0.000 0.945 38 V CB 0.388 32.311 31.823 0.167 0.000 0.992 38 V HN 0.617 nan 8.190 nan 0.000 0.471 39 L N 4.562 126.002 121.223 0.361 0.000 3.141 39 L HA 0.764 5.104 4.340 -0.000 0.000 0.267 39 L C -0.259 176.719 176.870 0.179 0.000 1.281 39 L CA -0.127 54.888 54.840 0.293 0.000 1.037 39 L CB 0.385 42.599 42.059 0.259 0.000 1.407 39 L HN 0.633 nan 8.230 nan 0.000 0.566 40 M N 1.621 121.331 119.600 0.182 0.000 2.415 40 M HA 0.612 5.092 4.480 -0.000 0.000 0.292 40 M C -2.365 174.051 176.300 0.193 0.000 1.107 40 M CA -0.207 55.198 55.300 0.175 0.000 0.927 40 M CB 2.425 35.135 32.600 0.183 0.000 1.808 40 M HN 0.071 nan 8.290 nan 0.000 0.509 41 I N 2.523 123.200 120.570 0.179 0.000 2.722 41 I HA 0.718 4.888 4.170 -0.000 0.000 0.295 41 I C 0.363 176.555 176.117 0.125 0.000 1.161 41 I CA -0.538 60.860 61.300 0.163 0.000 1.032 41 I CB 1.279 39.344 38.000 0.109 0.000 1.244 41 I HN 0.929 nan 8.210 nan 0.000 0.421 42 A N 5.532 128.429 122.820 0.128 0.000 3.894 42 A HA 0.311 4.631 4.320 -0.000 0.000 0.155 42 A C 0.706 178.267 177.584 -0.039 0.000 1.539 42 A CA 1.134 53.153 52.037 -0.030 0.000 1.073 42 A CB -0.339 18.674 19.000 0.023 0.000 1.250 42 A HN 1.102 nan 8.150 nan 0.000 0.538 43 N N -2.873 115.810 118.700 -0.029 0.000 6.320 43 N HA -0.163 4.577 4.740 -0.000 0.000 0.402 43 N C 0.741 176.226 175.510 -0.042 0.000 1.032 43 N CA 1.093 54.132 53.050 -0.019 0.000 2.000 43 N CB -1.292 37.196 38.487 0.001 0.000 0.715 43 N HN 1.344 nan 8.380 nan 0.000 0.530 44 G N -0.040 108.745 108.800 -0.026 0.000 2.485 44 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.221 44 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.221 44 G C 0.403 175.282 174.900 -0.035 0.000 1.115 44 G CA 1.683 46.766 45.100 -0.029 0.000 0.751 44 G HN 0.832 nan 8.290 nan 0.000 0.567 45 E N 1.648 121.830 120.200 -0.030 0.000 2.873 45 E HA 0.200 4.550 4.350 -0.000 0.000 0.232 45 E C -0.521 176.062 176.600 -0.028 0.000 1.123 45 E CA -0.638 55.746 56.400 -0.027 0.000 0.809 45 E CB -0.236 29.457 29.700 -0.013 0.000 1.366 45 E HN 0.717 nan 8.360 nan 0.000 0.400 46 E N 0.148 120.315 120.200 -0.055 0.000 2.696 46 E HA -0.020 4.330 4.350 -0.000 0.000 0.270 46 E C -0.383 176.213 176.600 -0.006 0.000 0.958 46 E CA -0.003 56.365 56.400 -0.054 0.000 0.964 46 E CB 0.405 30.050 29.700 -0.091 0.000 0.948 46 E HN 0.135 nan 8.360 nan 0.000 0.472 47 V N 3.770 123.698 119.914 0.024 0.000 2.217 47 V HA 0.062 4.182 4.120 -0.000 0.000 0.264 47 V C 0.088 176.216 176.094 0.057 0.000 1.107 47 V CA -0.722 61.602 62.300 0.041 0.000 0.913 47 V CB -0.182 31.673 31.823 0.054 0.000 1.153 47 V HN 0.650 nan 8.190 nan 0.000 0.469 48 K N 3.656 124.081 120.400 0.041 0.000 2.686 48 K HA 0.278 4.598 4.320 -0.000 0.000 0.244 48 K C 0.303 176.924 176.600 0.036 0.000 1.262 48 K CA -0.376 55.938 56.287 0.043 0.000 1.199 48 K CB -0.789 31.728 32.500 0.028 0.000 1.428 48 K HN 0.673 nan 8.250 nan 0.000 0.247 49 I N -1.472 119.128 120.570 0.050 0.000 3.325 49 I HA -0.217 3.953 4.170 -0.000 0.000 0.354 49 I C 1.129 177.252 176.117 0.011 0.000 1.171 49 I CA 0.616 61.941 61.300 0.042 0.000 1.515 49 I CB -0.075 37.968 38.000 0.072 0.000 1.267 49 I HN 0.406 nan 8.210 nan 0.000 0.496 50 G N 5.419 114.221 108.800 0.004 0.000 2.699 50 G HA2 0.210 4.170 3.960 -0.000 0.000 0.214 50 G HA3 0.210 4.170 3.960 -0.000 0.000 0.214 50 G C 0.649 175.524 174.900 -0.042 0.000 1.350 50 G CA 0.827 45.918 45.100 -0.014 0.000 0.873 50 G HN 1.249 nan 8.290 nan 0.000 0.570 51 V N -0.898 118.991 119.914 -0.042 0.000 3.287 51 V HA 0.316 4.436 4.120 -0.000 0.000 0.306 51 V C -2.307 173.692 176.094 -0.158 0.000 1.103 51 V CA -1.751 60.502 62.300 -0.079 0.000 1.159 51 V CB 0.139 31.935 31.823 -0.045 0.000 1.036 51 V HN 0.204 nan 8.190 nan 0.000 0.487 52 P HA 0.102 nan 4.420 nan 0.000 0.255 52 P C -0.512 176.343 177.300 -0.742 0.000 1.161 52 P CA 0.874 63.520 63.100 -0.756 0.000 0.768 52 P CB -0.470 30.682 31.700 -0.913 0.000 0.746 53 F N -0.851 119.124 119.950 0.042 0.000 2.183 53 F HA -0.248 4.279 4.527 -0.000 0.000 0.318 53 F C 0.376 176.205 175.800 0.048 0.000 0.131 53 F CA -0.253 57.780 58.000 0.054 0.000 0.912 53 F CB -1.524 37.514 39.000 0.063 0.000 4.135 53 F HN 0.224 nan 8.300 nan 0.000 0.137 54 V N 2.353 122.434 119.914 0.279 0.000 2.732 54 V HA 0.328 4.448 4.120 -0.000 0.000 0.310 54 V C 0.949 177.130 176.094 0.145 0.000 1.053 54 V CA 0.051 62.447 62.300 0.159 0.000 0.957 54 V CB 1.541 33.440 31.823 0.127 0.000 1.018 54 V HN 0.995 nan 8.190 nan 0.000 0.452 55 D N 3.336 123.796 120.400 0.099 0.000 2.200 55 D HA -0.126 4.514 4.640 -0.000 0.000 0.192 55 D C 0.723 177.069 176.300 0.077 0.000 1.008 55 D CA 2.067 56.116 54.000 0.081 0.000 0.872 55 D CB 0.213 41.046 40.800 0.056 0.000 0.923 55 D HN 0.714 nan 8.370 nan 0.000 0.447 56 G N -0.835 108.008 108.800 0.072 0.000 3.359 56 G HA2 0.458 4.418 3.960 -0.000 0.000 0.187 56 G HA3 0.458 4.418 3.960 -0.000 0.000 0.187 56 G C 0.290 175.225 174.900 0.059 0.000 1.294 56 G CA 0.441 45.574 45.100 0.055 0.000 0.769 56 G HN 0.762 nan 8.290 nan 0.000 0.733 57 G N -2.031 106.797 108.800 0.047 0.000 2.870 57 G HA2 0.378 4.338 3.960 -0.000 0.000 0.685 57 G HA3 0.378 4.338 3.960 -0.000 0.000 0.685 57 G C -0.503 174.418 174.900 0.034 0.000 1.556 57 G CA 0.290 45.420 45.100 0.050 0.000 1.042 57 G HN 1.882 nan 8.290 nan 0.000 0.592 58 V N 2.451 122.382 119.914 0.028 0.000 3.022 58 V HA 0.515 4.635 4.120 -0.000 0.000 0.272 58 V C -0.973 175.118 176.094 -0.005 0.000 1.584 58 V CA -0.706 61.595 62.300 0.002 0.000 0.974 58 V CB 1.651 33.456 31.823 -0.031 0.000 1.219 58 V HN 1.199 nan 8.190 nan 0.000 0.450 59 I N 5.008 125.565 120.570 -0.022 0.000 2.331 59 I HA 0.513 4.683 4.170 -0.000 0.000 0.292 59 I C 0.141 176.185 176.117 -0.121 0.000 0.998 59 I CA -0.006 61.273 61.300 -0.035 0.000 1.267 59 I CB 1.454 39.444 38.000 -0.017 0.000 1.386 59 I HN 0.518 nan 8.210 nan 0.000 0.476 60 K N 5.645 125.989 120.400 -0.094 0.000 2.296 60 K HA 0.721 5.041 4.320 -0.000 0.000 0.257 60 K C -0.604 175.928 176.600 -0.114 0.000 1.088 60 K CA -0.249 55.960 56.287 -0.129 0.000 0.980 60 K CB 0.513 32.962 32.500 -0.085 0.000 1.430 60 K HN 0.787 nan 8.250 nan 0.000 0.441 61 A N 2.923 125.639 122.820 -0.173 0.000 2.281 61 A HA 0.504 4.824 4.320 -0.000 0.000 0.329 61 A C -0.960 176.556 177.584 -0.114 0.000 1.122 61 A CA -0.609 51.362 52.037 -0.111 0.000 0.850 61 A CB 1.084 20.037 19.000 -0.077 0.000 1.207 61 A HN 0.658 nan 8.150 nan 0.000 0.495 62 E N 0.274 120.438 120.200 -0.059 0.000 2.191 62 E HA 0.439 4.789 4.350 -0.000 0.000 0.263 62 E C -0.737 175.849 176.600 -0.024 0.000 0.881 62 E CA -0.626 55.744 56.400 -0.050 0.000 0.757 62 E CB 1.360 31.039 29.700 -0.035 0.000 1.147 62 E HN 0.814 nan 8.360 nan 0.000 0.414 63 V N 3.017 122.917 119.914 -0.023 0.000 2.420 63 V HA 0.168 4.288 4.120 -0.000 0.000 0.274 63 V C 0.125 176.228 176.094 0.014 0.000 1.003 63 V CA -0.529 61.783 62.300 0.021 0.000 1.092 63 V CB 0.319 32.180 31.823 0.063 0.000 1.002 63 V HN 0.458 nan 8.190 nan 0.000 0.473 64 V N 5.324 125.252 119.914 0.024 0.000 2.096 64 V HA 0.695 4.815 4.120 -0.000 0.000 0.259 64 V C 0.957 177.057 176.094 0.011 0.000 1.420 64 V CA 0.292 62.599 62.300 0.012 0.000 1.336 64 V CB -1.205 30.631 31.823 0.022 0.000 1.394 64 V HN 1.958 nan 8.190 nan 0.000 0.494 65 A N 2.393 125.209 122.820 -0.007 0.000 2.443 65 A HA -0.097 4.223 4.320 -0.000 0.000 0.686 65 A C -0.166 177.462 177.584 0.074 0.000 0.144 65 A CA 0.079 52.100 52.037 -0.025 0.000 0.033 65 A CB -0.830 18.156 19.000 -0.024 0.000 3.972 65 A HN 0.822 nan 8.150 nan 0.000 0.548 66 H N -0.094 118.876 119.070 -0.166 0.000 2.649 66 H HA 0.882 5.438 4.556 -0.000 0.000 0.337 66 H C 0.958 176.100 175.328 -0.311 0.000 1.282 66 H CA -0.140 55.753 56.048 -0.257 0.000 1.333 66 H CB 1.307 31.005 29.762 -0.107 0.000 1.787 66 H HN 1.819 nan 8.280 nan 0.000 0.632 67 G N -0.739 107.908 108.800 -0.255 0.000 2.428 67 G HA2 0.498 4.458 3.960 -0.000 0.000 0.305 67 G HA3 0.498 4.458 3.960 -0.000 0.000 0.305 67 G C -1.516 173.552 174.900 0.281 0.000 1.260 67 G CA -0.930 44.150 45.100 -0.033 0.000 0.853 67 G HN 0.436 nan 8.290 nan 0.000 0.480 68 R N -0.621 120.167 120.500 0.480 0.000 2.548 68 R HA 0.536 4.876 4.340 -0.000 0.000 0.280 68 R C 0.361 176.712 176.300 0.085 0.000 1.061 68 R CA -0.405 55.836 56.100 0.235 0.000 0.915 68 R CB 2.109 32.271 30.300 -0.230 0.000 1.210 68 R HN 0.971 nan 8.270 nan 0.000 0.442 69 G N 1.661 110.416 108.800 -0.074 0.000 2.750 69 G HA2 0.022 3.982 3.960 -0.000 0.000 0.250 69 G HA3 0.022 3.982 3.960 -0.000 0.000 0.250 69 G C 0.290 175.105 174.900 -0.141 0.000 1.230 69 G CA -0.271 44.702 45.100 -0.211 0.000 0.883 69 G HN 0.638 nan 8.290 nan 0.000 0.573 70 E N -0.311 119.813 120.200 -0.126 0.000 3.271 70 E HA 0.142 4.492 4.350 -0.000 0.000 0.332 70 E C 0.299 176.850 176.600 -0.082 0.000 1.505 70 E CA -0.141 56.206 56.400 -0.089 0.000 1.676 70 E CB 0.148 29.805 29.700 -0.072 0.000 1.053 70 E HN 0.445 nan 8.360 nan 0.000 0.687 71 K N -0.249 120.115 120.400 -0.059 0.000 2.234 71 K HA 0.385 4.705 4.320 -0.000 0.000 0.277 71 K C -1.413 175.175 176.600 -0.021 0.000 1.038 71 K CA -0.636 55.623 56.287 -0.047 0.000 0.888 71 K CB 0.905 33.379 32.500 -0.042 0.000 1.091 71 K HN 0.387 nan 8.250 nan 0.000 0.467 72 V N 4.698 124.616 119.914 0.008 0.000 2.394 72 V HA 0.394 4.514 4.120 -0.000 0.000 0.282 72 V C -0.343 175.766 176.094 0.026 0.000 1.031 72 V CA -1.040 61.278 62.300 0.031 0.000 0.881 72 V CB 1.178 33.054 31.823 0.088 0.000 0.982 72 V HN 0.626 nan 8.190 nan 0.000 0.451 73 K N 5.479 125.883 120.400 0.006 0.000 2.262 73 K HA 0.573 4.893 4.320 -0.000 0.000 0.282 73 K C -0.749 175.849 176.600 -0.003 0.000 1.066 73 K CA -0.122 56.164 56.287 -0.002 0.000 0.901 73 K CB 1.710 34.202 32.500 -0.013 0.000 1.089 73 K HN 0.617 nan 8.250 nan 0.000 0.476 74 I N 3.701 124.270 120.570 -0.001 0.000 2.405 74 I HA 0.162 4.332 4.170 -0.000 0.000 0.280 74 I C -0.469 175.638 176.117 -0.015 0.000 1.027 74 I CA -0.932 60.363 61.300 -0.008 0.000 1.161 74 I CB 1.395 39.392 38.000 -0.004 0.000 1.300 74 I HN 0.079 nan 8.210 nan 0.000 0.463 75 V N 5.692 125.595 119.914 -0.018 0.000 2.630 75 V HA 0.498 4.618 4.120 -0.000 0.000 0.305 75 V C -0.157 175.921 176.094 -0.028 0.000 1.046 75 V CA -0.786 61.499 62.300 -0.025 0.000 0.934 75 V CB 2.037 33.849 31.823 -0.018 0.000 1.003 75 V HN 0.464 nan 8.190 nan 0.000 0.451 76 K N 3.144 123.496 120.400 -0.079 0.000 2.579 76 K HA 0.564 4.884 4.320 -0.000 0.000 0.250 76 K C -1.552 174.945 176.600 -0.171 0.000 0.952 76 K CA -0.185 56.017 56.287 -0.141 0.000 0.857 76 K CB 1.272 33.594 32.500 -0.296 0.000 1.123 76 K HN 0.535 nan 8.250 nan 0.000 0.433 77 F N 2.244 122.100 119.950 -0.156 0.000 2.507 77 F HA 0.481 5.008 4.527 -0.000 0.000 0.328 77 F C -0.406 175.400 175.800 0.010 0.000 1.136 77 F CA -0.726 57.213 58.000 -0.102 0.000 0.930 77 F CB 1.288 40.252 39.000 -0.061 0.000 1.166 77 F HN 0.328 nan 8.300 nan 0.000 0.436 78 R N 6.870 127.165 120.500 -0.342 0.000 2.363 78 R HA 0.333 4.673 4.340 -0.000 0.000 0.297 78 R C -0.278 175.857 176.300 -0.275 0.000 1.208 78 R CA -0.813 55.223 56.100 -0.107 0.000 1.121 78 R CB 0.483 30.858 30.300 0.126 0.000 1.124 78 R HN 0.836 nan 8.270 nan 0.000 0.561 79 R N 2.349 122.774 120.500 -0.126 0.000 2.817 79 R HA -0.015 4.325 4.340 -0.000 0.000 0.264 79 R C -0.198 176.094 176.300 -0.014 0.000 1.009 79 R CA 0.049 56.141 56.100 -0.013 0.000 1.133 79 R CB 0.287 30.704 30.300 0.195 0.000 1.013 79 R HN 0.658 nan 8.270 nan 0.000 0.453 80 R N -0.339 120.168 120.500 0.012 0.000 3.946 80 R HA -0.209 4.131 4.340 -0.000 0.000 0.329 80 R C -0.304 175.991 176.300 -0.008 0.000 1.209 80 R CA 1.796 57.902 56.100 0.010 0.000 0.909 80 R CB -0.583 29.728 30.300 0.019 0.000 1.355 80 R HN 0.709 nan 8.270 nan 0.000 0.539 81 K N -2.167 118.221 120.400 -0.020 0.000 3.224 81 K HA 0.353 4.673 4.320 -0.000 0.000 0.302 81 K C 0.081 176.734 176.600 0.087 0.000 0.977 81 K CA -0.295 55.996 56.287 0.006 0.000 1.343 81 K CB 0.058 32.560 32.500 0.005 0.000 3.431 81 K HN 0.129 nan 8.250 nan 0.000 1.096 82 H N -0.462 118.575 119.070 -0.055 0.000 3.757 82 H HA 0.239 4.795 4.556 -0.000 0.000 0.214 82 H C -1.971 173.376 175.328 0.032 0.000 1.275 82 H CA -0.350 55.676 56.048 -0.036 0.000 1.205 82 H CB -0.334 29.419 29.762 -0.014 0.000 2.906 82 H HN 0.361 nan 8.280 nan 0.000 0.550 83 Y N 1.382 121.579 120.300 -0.172 0.000 2.464 83 Y HA 0.460 5.010 4.550 -0.000 0.000 0.326 83 Y C -0.542 175.216 175.900 -0.237 0.000 0.969 83 Y CA -0.857 57.134 58.100 -0.181 0.000 1.270 83 Y CB 0.387 38.766 38.460 -0.134 0.000 1.103 83 Y HN 0.186 nan 8.280 nan 0.000 0.491 84 R N 5.954 126.260 120.500 -0.323 0.000 2.599 84 R HA 0.566 4.906 4.340 -0.000 0.000 0.295 84 R C -1.857 174.237 176.300 -0.343 0.000 0.963 84 R CA -0.788 55.135 56.100 -0.295 0.000 0.883 84 R CB 1.550 31.773 30.300 -0.128 0.000 1.171 84 R HN 0.706 nan 8.270 nan 0.000 0.450 85 K N 3.185 123.401 120.400 -0.307 0.000 2.587 85 K HA 0.162 4.482 4.320 -0.000 0.000 0.256 85 K C -1.855 174.671 176.600 -0.124 0.000 0.974 85 K CA -0.455 55.692 56.287 -0.235 0.000 0.855 85 K CB 2.060 34.335 32.500 -0.374 0.000 1.292 85 K HN 0.580 nan 8.250 nan 0.000 0.444 86 Q N 2.271 122.031 119.800 -0.066 0.000 2.310 86 Q HA 0.324 4.664 4.340 -0.000 0.000 0.270 86 Q C -1.530 174.459 176.000 -0.018 0.000 1.025 86 Q CA -0.594 55.187 55.803 -0.036 0.000 0.772 86 Q CB 2.711 31.434 28.738 -0.026 0.000 1.253 86 Q HN 0.410 nan 8.270 nan 0.000 0.450 87 Q N 1.249 121.045 119.800 -0.007 0.000 2.397 87 Q HA 0.763 5.103 4.340 -0.000 0.000 0.275 87 Q C -1.196 174.818 176.000 0.023 0.000 1.090 87 Q CA -0.838 54.972 55.803 0.012 0.000 0.809 87 Q CB 1.941 30.692 28.738 0.022 0.000 1.362 87 Q HN 0.799 nan 8.270 nan 0.000 0.431 88 G N 1.353 110.173 108.800 0.032 0.000 2.416 88 G HA2 0.489 4.449 3.960 -0.000 0.000 0.329 88 G HA3 0.489 4.449 3.960 -0.000 0.000 0.329 88 G C -1.672 173.279 174.900 0.084 0.000 1.173 88 G CA -0.163 44.960 45.100 0.038 0.000 0.929 88 G HN 0.651 nan 8.290 nan 0.000 0.475 89 H N 0.166 119.216 119.070 -0.034 0.000 2.731 89 H HA 0.727 5.283 4.556 -0.000 0.000 0.368 89 H C 0.778 176.065 175.328 -0.069 0.000 1.168 89 H CA -0.795 55.230 56.048 -0.038 0.000 1.181 89 H CB 2.445 32.194 29.762 -0.022 0.000 1.743 89 H HN 0.450 nan 8.280 nan 0.000 0.547 90 R N 0.503 120.654 120.500 -0.581 0.000 2.610 90 R HA 0.242 4.582 4.340 -0.000 0.000 0.171 90 R C -0.911 175.154 176.300 -0.393 0.000 0.892 90 R CA 0.512 56.364 56.100 -0.412 0.000 1.086 90 R CB 0.218 30.242 30.300 -0.459 0.000 1.320 90 R HN 0.682 nan 8.270 nan 0.000 0.582 91 Q N -0.475 118.992 119.800 -0.555 0.000 2.698 91 Q HA -0.134 4.206 4.340 -0.000 0.000 0.196 91 Q C -1.629 174.334 176.000 -0.062 0.000 1.408 91 Q CA 0.565 56.263 55.803 -0.175 0.000 0.519 91 Q CB -0.866 27.901 28.738 0.048 0.000 0.672 91 Q HN 0.282 nan 8.270 nan 0.000 0.319 92 W N 5.026 126.364 121.300 0.063 0.000 1.992 92 W HA 0.600 5.260 4.660 -0.000 0.000 0.360 92 W C 0.643 177.319 176.519 0.262 0.000 1.369 92 W CA 0.715 58.139 57.345 0.131 0.000 1.403 92 W CB 0.415 29.899 29.460 0.040 0.000 1.215 92 W HN 0.642 nan 8.180 nan 0.000 0.643 93 F N -0.816 119.260 119.950 0.210 0.000 2.686 93 F HA 0.482 5.009 4.527 -0.000 0.000 0.315 93 F C -0.812 174.993 175.800 0.009 0.000 1.088 93 F CA -1.136 56.913 58.000 0.082 0.000 1.034 93 F CB 0.261 39.300 39.000 0.066 0.000 1.280 93 F HN 0.381 nan 8.300 nan 0.000 0.463 94 T N -0.017 114.360 114.554 -0.295 0.000 2.940 94 T HA 0.712 5.062 4.350 -0.000 0.000 0.288 94 T C -1.174 173.439 174.700 -0.146 0.000 1.045 94 T CA -0.641 61.207 62.100 -0.420 0.000 1.018 94 T CB 2.536 71.096 68.868 -0.512 0.000 1.151 94 T HN 0.705 nan 8.240 nan 0.000 0.529 95 D N -0.543 119.817 120.400 -0.066 0.000 2.650 95 D HA 0.715 5.355 4.640 -0.000 0.000 0.255 95 D C -0.269 176.064 176.300 0.055 0.000 1.135 95 D CA -0.430 53.591 54.000 0.034 0.000 1.099 95 D CB 2.079 42.907 40.800 0.046 0.000 1.273 95 D HN 0.726 nan 8.370 nan 0.000 0.628 96 V N -2.153 117.799 119.914 0.064 0.000 3.279 96 V HA 0.396 4.516 4.120 -0.000 0.000 0.296 96 V C -0.030 176.094 176.094 0.050 0.000 1.470 96 V CA -0.873 61.461 62.300 0.056 0.000 1.065 96 V CB 1.992 33.874 31.823 0.099 0.000 1.124 96 V HN 0.485 nan 8.190 nan 0.000 0.461 97 K N -0.326 120.094 120.400 0.033 0.000 2.424 97 K HA 0.624 4.944 4.320 -0.000 0.000 0.198 97 K C -0.169 176.455 176.600 0.040 0.000 1.190 97 K CA 0.524 56.830 56.287 0.031 0.000 0.935 97 K CB 0.080 32.587 32.500 0.012 0.000 1.087 97 K HN 0.764 nan 8.250 nan 0.000 0.524 98 I N 1.592 122.182 120.570 0.032 0.000 8.342 98 I HA -0.259 3.911 4.170 -0.000 0.000 0.126 98 I C -0.239 175.895 176.117 0.029 0.000 1.849 98 I CA 1.225 62.550 61.300 0.042 0.000 2.049 98 I CB -0.836 37.223 38.000 0.099 0.000 3.803 98 I HN 0.406 nan 8.210 nan 0.000 0.173 99 T N 1.471 116.029 114.554 0.007 0.000 3.080 99 T HA 0.304 4.654 4.350 -0.000 0.000 0.280 99 T C 1.338 176.042 174.700 0.006 0.000 0.926 99 T CA 0.094 62.199 62.100 0.008 0.000 0.883 99 T CB 0.578 69.443 68.868 -0.005 0.000 1.194 99 T HN 0.804 nan 8.240 nan 0.000 0.541 100 G N 3.249 112.047 108.800 -0.003 0.000 2.707 100 G HA2 0.194 4.154 3.960 -0.000 0.000 0.192 100 G HA3 0.194 4.154 3.960 -0.000 0.000 0.192 100 G C 0.708 175.624 174.900 0.026 0.000 1.471 100 G CA 0.741 45.840 45.100 -0.002 0.000 0.865 100 G HN 0.465 nan 8.290 nan 0.000 0.529 101 I N 0.312 120.909 120.570 0.045 0.000 5.908 101 I HA -0.198 3.972 4.170 -0.000 0.000 0.126 101 I C 0.943 177.092 176.117 0.053 0.000 1.818 101 I CA 0.673 62.013 61.300 0.068 0.000 2.044 101 I CB -3.192 34.854 38.000 0.077 0.000 3.408 101 I HN 0.438 nan 8.210 nan 0.000 0.171 102 S N 0.221 115.943 115.700 0.036 0.000 2.585 102 S HA 0.697 5.167 4.470 -0.000 0.000 0.273 102 S C 0.956 175.578 174.600 0.036 0.000 1.339 102 S CA -0.103 58.114 58.200 0.028 0.000 1.028 102 S CB 2.113 65.321 63.200 0.014 0.000 0.906 102 S HN 0.807 nan 8.310 nan 0.000 0.528 103 A N 0.000 122.839 122.820 0.032 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 52.058 52.037 0.035 0.000 0.836 103 A CB 0.000 19.016 19.000 0.027 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486