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 1adn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKATCLTDD QRWQSVLARD PNADGEFVFA VRTTGIFCRP SCRARHALRE DATA SEQUENCE NVSFYANASE ALAAGFRPCK RCQPDKANPR QHRLDKITHA CR 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 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 K N 1.081 121.482 120.400 0.000 0.000 2.267 2 K HA 0.238 6.540 4.320 3.302 0.000 0.213 2 K C -0.035 176.565 176.600 -0.000 0.000 1.060 2 K CA 0.671 56.958 56.287 -0.000 0.000 0.935 2 K CB 0.373 32.873 32.500 -0.001 0.000 1.096 2 K HN 0.426 nan 8.250 nan 0.000 0.468 3 K N 0.417 120.817 120.400 -0.001 0.000 2.378 3 K HA 0.500 6.801 4.320 3.302 0.000 0.252 3 K C 0.338 176.938 176.600 -0.000 0.000 0.931 3 K CA -0.182 56.104 56.287 -0.001 0.000 0.794 3 K CB 2.078 34.577 32.500 -0.003 0.000 1.181 3 K HN -0.027 nan 8.250 nan 0.000 0.425 4 A N 3.280 126.101 122.820 0.000 0.000 1.904 4 A HA -0.033 6.268 4.320 3.302 0.000 0.207 4 A C 1.028 178.613 177.584 0.001 0.000 1.231 4 A CA 2.202 54.240 52.037 0.001 0.000 0.655 4 A CB -1.130 17.871 19.000 0.002 0.000 0.875 4 A HN 0.971 nan 8.150 nan 0.000 0.478 5 T N -4.363 110.191 114.554 0.001 0.000 2.844 5 T HA 0.453 6.784 4.350 3.302 0.000 0.274 5 T C 0.401 175.098 174.700 -0.004 0.000 0.991 5 T CA -0.369 61.732 62.100 0.001 0.000 0.983 5 T CB 0.084 68.954 68.868 0.003 0.000 1.310 5 T HN 0.575 nan 8.240 nan 0.000 0.596 6 C N 1.220 120.516 119.300 -0.008 0.000 2.652 6 C HA 0.015 6.456 4.460 3.302 0.000 0.401 6 C C 2.190 177.171 174.990 -0.015 0.000 1.292 6 C CA -0.479 58.528 59.018 -0.018 0.000 1.785 6 C CB -0.960 26.764 27.740 -0.028 0.000 2.659 6 C HN 0.743 nan 8.230 nan 0.000 0.634 7 L N 1.629 122.839 121.223 -0.022 0.000 1.995 7 L HA 0.126 6.447 4.340 3.302 0.000 0.206 7 L C 1.284 178.150 176.870 -0.007 0.000 1.098 7 L CA 2.292 57.124 54.840 -0.013 0.000 0.762 7 L CB -0.734 41.316 42.059 -0.015 0.000 0.900 7 L HN 0.982 nan 8.230 nan 0.000 0.441 8 T N -4.459 110.090 114.554 -0.008 0.000 2.889 8 T HA 0.160 6.491 4.350 3.302 0.000 0.315 8 T C 0.207 174.921 174.700 0.022 0.000 1.291 8 T CA -0.080 62.027 62.100 0.012 0.000 1.028 8 T CB 1.575 70.456 68.868 0.021 0.000 1.235 8 T HN 0.374 nan 8.240 nan 0.000 0.491 9 D N 0.545 120.985 120.400 0.066 0.000 2.271 9 D HA -0.247 6.374 4.640 3.302 0.000 0.207 9 D C 1.252 177.663 176.300 0.185 0.000 0.983 9 D CA 1.898 55.986 54.000 0.147 0.000 0.878 9 D CB -0.177 40.724 40.800 0.168 0.000 0.920 9 D HN 0.705 nan 8.370 nan 0.000 0.479 10 D N 0.056 120.529 120.400 0.122 0.000 2.123 10 D HA -0.272 6.349 4.640 3.302 0.000 0.200 10 D C 2.102 178.452 176.300 0.084 0.000 0.976 10 D CA 1.447 55.531 54.000 0.141 0.000 0.831 10 D CB -0.743 40.116 40.800 0.098 0.000 0.974 10 D HN 0.483 nan 8.370 nan 0.000 0.469 11 Q N 0.014 119.821 119.800 0.011 0.000 2.050 11 Q HA -0.225 6.096 4.340 3.302 0.000 0.202 11 Q C 1.988 177.922 176.000 -0.111 0.000 0.980 11 Q CA 1.211 56.987 55.803 -0.044 0.000 0.840 11 Q CB -0.019 28.687 28.738 -0.054 0.000 0.898 11 Q HN -0.043 nan 8.270 nan 0.000 0.424 12 R N 0.575 120.965 120.500 -0.183 0.000 2.171 12 R HA -0.208 6.113 4.340 3.302 0.000 0.232 12 R C 1.836 177.953 176.300 -0.305 0.000 1.116 12 R CA 2.079 57.912 56.100 -0.445 0.000 0.901 12 R CB -1.773 28.312 30.300 -0.359 0.000 0.850 12 R HN 0.711 nan 8.270 nan 0.000 0.431 13 W N 1.957 123.119 121.300 -0.230 0.000 2.425 13 W HA -0.158 6.416 4.660 3.189 0.000 0.277 13 W C 1.621 178.114 176.519 -0.044 0.000 1.231 13 W CA 1.314 58.565 57.345 -0.156 0.000 1.248 13 W CB -0.153 29.415 29.460 0.180 0.000 1.117 13 W HN 0.394 nan 8.180 nan 0.000 0.568 14 Q N 0.812 120.500 119.800 -0.187 0.000 2.096 14 Q HA -0.260 6.061 4.340 3.302 0.000 0.204 14 Q C 2.431 178.253 176.000 -0.296 0.000 0.982 14 Q CA 2.597 58.256 55.803 -0.240 0.000 0.850 14 Q CB -0.587 28.105 28.738 -0.078 0.000 0.901 14 Q HN 0.137 nan 8.270 nan 0.000 0.422 15 S N -0.714 114.876 115.700 -0.182 0.000 2.392 15 S HA -0.168 6.283 4.470 3.302 0.000 0.232 15 S C 1.826 176.293 174.600 -0.223 0.000 1.041 15 S CA 1.633 59.783 58.200 -0.084 0.000 1.026 15 S CB -0.403 62.895 63.200 0.163 0.000 0.845 15 S HN 0.387 nan 8.310 nan 0.000 0.465 16 V N 2.246 121.867 119.914 -0.489 0.000 2.244 16 V HA -0.137 5.964 4.120 3.302 0.000 0.244 16 V C 2.532 178.101 176.094 -0.876 0.000 1.042 16 V CA 1.925 63.702 62.300 -0.872 0.000 1.006 16 V CB -1.082 29.828 31.823 -1.521 0.000 0.641 16 V HN 0.475 nan 8.190 nan 0.000 0.446 17 L N 0.034 120.651 121.223 -1.010 0.000 2.034 17 L HA -0.290 6.031 4.340 3.302 0.000 0.217 17 L C 2.674 179.340 176.870 -0.340 0.000 1.077 17 L CA 1.881 56.389 54.840 -0.553 0.000 0.769 17 L CB -0.939 40.922 42.059 -0.330 0.000 0.890 17 L HN 0.461 nan 8.230 nan 0.000 0.435 18 A N -0.787 121.857 122.820 -0.293 0.000 2.037 18 A HA -0.175 6.126 4.320 3.302 0.000 0.200 18 A C 2.149 179.614 177.584 -0.197 0.000 1.230 18 A CA 2.411 54.332 52.037 -0.193 0.000 0.695 18 A CB -0.251 18.656 19.000 -0.155 0.000 0.883 18 A HN 0.522 nan 8.150 nan 0.000 0.502 19 R N -2.875 117.510 120.500 -0.191 0.000 5.383 19 R HA -0.012 6.309 4.340 3.302 0.000 0.041 19 R C -0.944 175.268 176.300 -0.147 0.000 0.786 19 R CA 0.284 56.284 56.100 -0.167 0.000 1.796 19 R CB -0.647 29.582 30.300 -0.119 0.000 1.039 19 R HN 0.573 nan 8.270 nan 0.000 0.437 20 D N 3.455 123.793 120.400 -0.102 0.000 2.372 20 D HA 0.151 6.772 4.640 3.302 0.000 0.243 20 D C -2.000 174.257 176.300 -0.072 0.000 1.121 20 D CA -1.043 52.908 54.000 -0.081 0.000 0.898 20 D CB 1.145 41.911 40.800 -0.057 0.000 1.202 20 D HN 0.151 nan 8.370 nan 0.000 0.428 21 P HA -0.041 nan 4.420 nan 0.000 0.250 21 P C -0.066 177.248 177.300 0.025 0.000 1.161 21 P CA 0.305 63.404 63.100 -0.003 0.000 0.863 21 P CB 0.071 31.774 31.700 0.005 0.000 0.827 22 N N 3.509 122.235 118.700 0.045 0.000 2.245 22 N HA -0.045 6.676 4.740 3.302 0.000 0.185 22 N C 1.428 176.948 175.510 0.017 0.000 1.036 22 N CA 0.995 54.051 53.050 0.011 0.000 0.857 22 N CB -0.105 38.371 38.487 -0.018 0.000 1.015 22 N HN 0.278 nan 8.380 nan 0.000 0.436 23 A N -0.021 122.814 122.820 0.026 0.000 2.250 23 A HA 0.193 6.494 4.320 3.302 0.000 0.222 23 A C 0.039 177.651 177.584 0.046 0.000 1.768 23 A CA 0.560 52.590 52.037 -0.011 0.000 0.660 23 A CB -0.631 18.302 19.000 -0.112 0.000 1.318 23 A HN 0.342 nan 8.150 nan 0.000 0.527 24 D N 0.696 121.152 120.400 0.093 0.000 2.422 24 D HA 0.394 7.015 4.640 3.302 0.000 0.227 24 D C 1.185 177.700 176.300 0.359 0.000 1.190 24 D CA 0.577 54.710 54.000 0.220 0.000 0.905 24 D CB 0.728 41.629 40.800 0.168 0.000 1.034 24 D HN 0.365 nan 8.370 nan 0.000 0.507 25 G N 2.199 111.095 108.800 0.160 0.000 2.516 25 G HA2 -0.276 5.665 3.960 3.302 0.000 0.221 25 G HA3 -0.276 5.665 3.960 3.302 0.000 0.221 25 G C 1.097 176.043 174.900 0.076 0.000 1.107 25 G CA 0.533 45.691 45.100 0.096 0.000 0.747 25 G HN 0.466 nan 8.290 nan 0.000 0.567 26 E N -0.839 119.440 120.200 0.133 0.000 2.601 26 E HA 0.226 6.557 4.350 3.302 0.000 0.219 26 E C 0.349 177.034 176.600 0.141 0.000 0.964 26 E CA -0.868 55.591 56.400 0.097 0.000 1.050 26 E CB 0.167 29.925 29.700 0.097 0.000 1.068 26 E HN 0.332 nan 8.360 nan 0.000 0.496 27 F N 0.943 120.941 119.950 0.081 0.000 2.450 27 F HA 0.418 6.942 4.527 3.329 0.000 0.339 27 F C -0.073 175.841 175.800 0.190 0.000 1.146 27 F CA -1.018 57.061 58.000 0.132 0.000 1.267 27 F CB 0.459 39.506 39.000 0.077 0.000 1.178 27 F HN -0.216 nan 8.300 nan 0.000 0.585 28 V N 2.054 122.202 119.914 0.391 0.000 2.864 28 V HA 0.797 6.898 4.120 3.302 0.000 0.314 28 V C -1.084 175.407 176.094 0.661 0.000 1.073 28 V CA -1.129 61.428 62.300 0.428 0.000 0.956 28 V CB 1.489 33.642 31.823 0.551 0.000 1.023 28 V HN 1.145 nan 8.190 nan 0.000 0.435 29 F N 1.684 121.918 119.950 0.473 0.000 2.561 29 F HA 0.962 5.609 4.527 0.200 0.000 0.313 29 F C -0.335 175.823 175.800 0.596 0.000 1.126 29 F CA -0.937 57.413 58.000 0.585 0.000 0.918 29 F CB 1.509 40.847 39.000 0.564 0.000 1.199 29 F HN 0.887 nan 8.300 nan 0.000 0.444 30 A N 5.040 128.168 122.820 0.514 0.000 2.399 30 A HA 0.587 6.888 4.320 3.302 0.000 0.327 30 A C -1.286 176.563 177.584 0.442 0.000 1.367 30 A CA -0.700 51.673 52.037 0.560 0.000 0.842 30 A CB 0.699 20.119 19.000 0.701 0.000 1.142 30 A HN 1.321 nan 8.150 nan 0.000 0.495 31 V N 4.000 124.167 119.914 0.421 0.000 2.368 31 V HA 0.378 6.479 4.120 3.302 0.000 0.266 31 V C 0.930 177.242 176.094 0.363 0.000 1.045 31 V CA -0.350 62.172 62.300 0.370 0.000 0.899 31 V CB 0.672 32.763 31.823 0.447 0.000 1.006 31 V HN 0.840 nan 8.190 nan 0.000 0.470 32 R N 4.114 124.727 120.500 0.188 0.000 2.346 32 R HA 0.157 6.478 4.340 3.302 0.000 0.225 32 R C 1.528 177.908 176.300 0.133 0.000 0.987 32 R CA 1.103 57.283 56.100 0.132 0.000 1.106 32 R CB -0.529 29.733 30.300 -0.063 0.000 1.090 32 R HN 0.868 nan 8.270 nan 0.000 0.502 33 T N -2.602 112.040 114.554 0.145 0.000 3.034 33 T HA 0.063 6.394 4.350 3.302 0.000 0.248 33 T C 1.045 175.814 174.700 0.114 0.000 1.040 33 T CA 1.010 63.171 62.100 0.103 0.000 1.107 33 T CB 0.297 69.209 68.868 0.073 0.000 0.932 33 T HN 0.189 nan 8.240 nan 0.000 0.474 34 T N 0.474 115.116 114.554 0.148 0.000 3.086 34 T HA 0.339 6.670 4.350 3.302 0.000 0.250 34 T C 1.165 175.933 174.700 0.114 0.000 1.074 34 T CA 0.566 62.734 62.100 0.114 0.000 0.988 34 T CB -0.008 68.924 68.868 0.107 0.000 0.988 34 T HN 0.538 nan 8.240 nan 0.000 0.530 35 G N 2.856 111.810 108.800 0.257 0.000 2.323 35 G HA2 -0.251 5.690 3.960 3.302 0.000 0.292 35 G HA3 -0.251 5.690 3.960 3.302 0.000 0.292 35 G C 0.026 174.808 174.900 -0.196 0.000 1.040 35 G CA 0.611 45.935 45.100 0.374 0.000 0.942 35 G HN 0.756 nan 8.290 nan 0.000 0.506 36 I N -2.194 118.141 120.570 -0.393 0.000 2.498 36 I HA 0.848 6.999 4.170 3.302 0.000 0.290 36 I C -0.238 175.387 176.117 -0.821 0.000 1.032 36 I CA -2.126 58.718 61.300 -0.759 0.000 1.073 36 I CB 1.684 39.477 38.000 -0.345 0.000 1.251 36 I HN 0.321 nan 8.210 nan 0.000 0.426 37 F N 7.557 126.888 119.950 -1.032 0.000 2.332 37 F HA 0.811 7.322 4.527 3.306 0.000 0.368 37 F C -0.554 175.070 175.800 -0.293 0.000 1.110 37 F CA -0.873 56.938 58.000 -0.315 0.000 1.087 37 F CB 0.788 39.895 39.000 0.179 0.000 1.235 37 F HN 0.926 nan 8.300 nan 0.000 0.470 38 C N 5.457 124.458 119.300 -0.499 0.000 3.080 38 C HA 0.732 7.173 4.460 3.302 0.000 0.307 38 C C -0.350 174.596 174.990 -0.073 0.000 1.311 38 C CA -1.080 57.709 59.018 -0.383 0.000 1.533 38 C CB 1.895 29.436 27.740 -0.331 0.000 1.970 38 C HN 1.243 nan 8.230 nan 0.000 0.467 39 R N 2.804 123.269 120.500 -0.058 0.000 2.543 39 R HA 0.315 6.636 4.340 3.302 0.000 0.277 39 R C -1.416 174.878 176.300 -0.010 0.000 1.074 39 R CA -0.223 55.850 56.100 -0.046 0.000 1.076 39 R CB 0.467 30.713 30.300 -0.091 0.000 0.993 39 R HN 0.606 nan 8.270 nan 0.000 0.459 40 P HA -0.296 nan 4.420 nan 0.000 0.235 40 P C 0.344 177.502 177.300 -0.237 0.000 1.143 40 P CA 1.774 64.687 63.100 -0.311 0.000 0.925 40 P CB 0.045 31.454 31.700 -0.485 0.000 0.765 41 S N -1.848 113.766 115.700 -0.143 0.000 2.596 41 S HA 0.144 6.596 4.470 3.302 0.000 0.248 41 S C 0.085 174.630 174.600 -0.091 0.000 1.162 41 S CA -0.597 57.516 58.200 -0.145 0.000 1.185 41 S CB -1.136 61.990 63.200 -0.123 0.000 0.833 41 S HN 0.112 nan 8.310 nan 0.000 0.472 42 C N 2.594 121.883 119.300 -0.018 0.000 2.595 42 C HA 0.222 6.663 4.460 3.302 0.000 0.374 42 C C 1.764 176.718 174.990 -0.059 0.000 1.250 42 C CA -0.392 58.651 59.018 0.041 0.000 1.595 42 C CB -1.381 26.500 27.740 0.236 0.000 2.257 42 C HN 0.740 nan 8.230 nan 0.000 0.568 43 R N 3.439 123.914 120.500 -0.042 0.000 2.057 43 R HA 0.153 6.474 4.340 3.302 0.000 0.224 43 R C 1.267 177.582 176.300 0.024 0.000 1.136 43 R CA 0.792 56.863 56.100 -0.047 0.000 0.968 43 R CB -0.670 29.608 30.300 -0.038 0.000 0.863 43 R HN 0.655 nan 8.270 nan 0.000 0.433 44 A N 2.535 125.383 122.820 0.046 0.000 2.624 44 A HA -0.114 6.187 4.320 3.302 0.000 0.231 44 A C -0.031 177.635 177.584 0.137 0.000 1.034 44 A CA 0.012 52.093 52.037 0.074 0.000 0.754 44 A CB -0.036 18.998 19.000 0.058 0.000 0.953 44 A HN 0.291 nan 8.150 nan 0.000 0.509 45 R N 2.250 122.825 120.500 0.125 0.000 3.588 45 R HA -0.086 6.235 4.340 3.302 0.000 0.321 45 R C 0.193 176.602 176.300 0.183 0.000 0.664 45 R CA 0.554 56.742 56.100 0.147 0.000 1.038 45 R CB -0.589 29.764 30.300 0.087 0.000 0.907 45 R HN 0.884 nan 8.270 nan 0.000 0.358 46 H N 0.718 119.856 119.070 0.113 0.000 2.473 46 H HA 0.408 6.909 4.556 3.241 0.000 0.327 46 H C -0.085 175.350 175.328 0.179 0.000 1.105 46 H CA -0.624 55.527 56.048 0.172 0.000 1.280 46 H CB 0.919 30.804 29.762 0.205 0.000 1.450 46 H HN 0.481 nan 8.280 nan 0.000 0.492 47 A N 3.536 126.392 122.820 0.060 0.000 2.532 47 A HA 0.190 6.491 4.320 3.302 0.000 0.248 47 A C 0.409 177.920 177.584 -0.122 0.000 1.118 47 A CA -0.040 51.991 52.037 -0.009 0.000 0.805 47 A CB -0.168 18.897 19.000 0.107 0.000 1.068 47 A HN 0.670 nan 8.150 nan 0.000 0.518 48 L N -1.239 119.927 121.223 -0.095 0.000 2.600 48 L HA 0.477 6.798 4.340 3.302 0.000 0.221 48 L C 1.708 178.433 176.870 -0.242 0.000 1.197 48 L CA -0.336 54.419 54.840 -0.141 0.000 0.838 48 L CB -0.078 41.912 42.059 -0.115 0.000 1.474 48 L HN 0.735 nan 8.230 nan 0.000 0.514 49 R N -0.020 120.165 120.500 -0.525 0.000 2.363 49 R HA -0.011 6.310 4.340 3.302 0.000 0.236 49 R C 1.153 177.186 176.300 -0.445 0.000 0.966 49 R CA 0.415 56.008 56.100 -0.846 0.000 1.100 49 R CB 0.036 29.445 30.300 -1.485 0.000 1.125 49 R HN 0.897 nan 8.270 nan 0.000 0.514 50 E N 0.005 120.056 120.200 -0.249 0.000 2.318 50 E HA -0.121 6.210 4.350 3.302 0.000 0.193 50 E C 0.697 177.214 176.600 -0.139 0.000 0.998 50 E CA 1.254 57.553 56.400 -0.168 0.000 0.859 50 E CB 0.041 29.675 29.700 -0.110 0.000 0.812 50 E HN 0.489 nan 8.360 nan 0.000 0.492 51 N N -0.297 118.334 118.700 -0.114 0.000 2.307 51 N HA 0.114 6.835 4.740 3.302 0.000 0.248 51 N C -1.222 174.252 175.510 -0.061 0.000 1.322 51 N CA -0.424 52.580 53.050 -0.077 0.000 0.861 51 N CB 1.287 39.756 38.487 -0.030 0.000 1.303 51 N HN 0.001 nan 8.380 nan 0.000 0.498 52 V N 0.485 120.323 119.914 -0.126 0.000 2.539 52 V HA 0.584 6.685 4.120 3.302 0.000 0.292 52 V C -0.575 175.366 176.094 -0.255 0.000 1.045 52 V CA -0.432 61.844 62.300 -0.040 0.000 0.945 52 V CB 1.680 33.515 31.823 0.021 0.000 0.993 52 V HN 0.364 nan 8.190 nan 0.000 0.464 53 S N 5.570 121.207 115.700 -0.104 0.000 2.605 53 S HA 0.712 7.163 4.470 3.302 0.000 0.308 53 S C -1.179 173.199 174.600 -0.370 0.000 1.113 53 S CA -0.519 57.485 58.200 -0.326 0.000 1.049 53 S CB 0.495 63.579 63.200 -0.193 0.000 1.001 53 S HN 0.407 nan 8.310 nan 0.000 0.480 54 F N 4.085 123.813 119.950 -0.371 0.000 2.425 54 F HA 0.685 7.171 4.527 3.265 0.000 0.331 54 F C -0.160 175.305 175.800 -0.557 0.000 1.085 54 F CA -1.207 56.632 58.000 -0.268 0.000 1.028 54 F CB 0.691 39.751 39.000 0.100 0.000 1.177 54 F HN 0.514 nan 8.300 nan 0.000 0.487 55 Y N -1.153 119.440 120.300 0.488 0.000 2.615 55 Y HA 0.593 7.115 4.550 3.286 0.000 0.341 55 Y C 0.658 176.748 175.900 0.317 0.000 1.089 55 Y CA -1.403 56.885 58.100 0.313 0.000 1.049 55 Y CB 1.086 39.688 38.460 0.236 0.000 1.296 55 Y HN 0.526 nan 8.280 nan 0.000 0.470 56 A N 0.546 123.584 122.820 0.365 0.000 1.897 56 A HA -0.046 6.255 4.320 3.302 0.000 0.215 56 A C 0.615 178.360 177.584 0.268 0.000 1.181 56 A CA 1.384 53.591 52.037 0.283 0.000 0.620 56 A CB -0.256 18.855 19.000 0.184 0.000 0.821 56 A HN 0.729 nan 8.150 nan 0.000 0.443 57 N N -2.239 116.603 118.700 0.236 0.000 2.262 57 N HA 0.442 7.163 4.740 3.302 0.000 0.295 57 N C 0.428 176.036 175.510 0.164 0.000 1.161 57 N CA 0.198 53.355 53.050 0.178 0.000 0.767 57 N CB 1.905 40.460 38.487 0.114 0.000 1.499 57 N HN 0.017 nan 8.380 nan 0.000 0.476 58 A N 1.516 124.451 122.820 0.191 0.000 2.172 58 A HA -0.084 6.217 4.320 3.302 0.000 0.216 58 A C 2.015 179.650 177.584 0.084 0.000 1.154 58 A CA 1.452 53.664 52.037 0.291 0.000 0.701 58 A CB -0.496 18.764 19.000 0.433 0.000 0.789 58 A HN 0.705 nan 8.150 nan 0.000 0.465 59 S N -0.034 115.685 115.700 0.032 0.000 2.419 59 S HA -0.223 6.228 4.470 3.302 0.000 0.233 59 S C 1.888 176.416 174.600 -0.120 0.000 1.016 59 S CA 1.774 59.960 58.200 -0.023 0.000 0.974 59 S CB -0.231 62.972 63.200 0.005 0.000 0.786 59 S HN 0.763 nan 8.310 nan 0.000 0.492 60 E N 1.433 121.529 120.200 -0.173 0.000 2.008 60 E HA 0.057 6.388 4.350 3.302 0.000 0.191 60 E C 2.129 178.389 176.600 -0.566 0.000 0.986 60 E CA 1.362 57.594 56.400 -0.280 0.000 0.807 60 E CB -0.985 28.606 29.700 -0.182 0.000 0.766 60 E HN 0.446 nan 8.360 nan 0.000 0.450 61 A N 1.069 123.231 122.820 -1.097 0.000 2.084 61 A HA -0.158 6.144 4.320 3.302 0.000 0.221 61 A C 2.204 179.036 177.584 -1.254 0.000 1.161 61 A CA 1.452 52.657 52.037 -1.386 0.000 0.653 61 A CB -0.708 17.463 19.000 -1.381 0.000 0.802 61 A HN 0.455 nan 8.150 nan 0.000 0.457 62 L N -0.703 119.971 121.223 -0.914 0.000 2.068 62 L HA 0.021 6.342 4.340 3.302 0.000 0.204 62 L C 2.779 179.482 176.870 -0.277 0.000 1.076 62 L CA 2.112 56.661 54.840 -0.484 0.000 0.753 62 L CB -1.534 40.443 42.059 -0.138 0.000 0.910 62 L HN 0.407 nan 8.230 nan 0.000 0.439 63 A N -0.290 122.392 122.820 -0.231 0.000 2.084 63 A HA -0.197 6.104 4.320 3.302 0.000 0.221 63 A C 2.404 179.892 177.584 -0.159 0.000 1.161 63 A CA 1.770 53.716 52.037 -0.153 0.000 0.653 63 A CB -0.659 18.267 19.000 -0.123 0.000 0.802 63 A HN 0.534 nan 8.150 nan 0.000 0.457 64 A N -1.682 120.987 122.820 -0.252 0.000 1.897 64 A HA 0.360 6.661 4.320 3.302 0.000 0.215 64 A C 1.913 179.411 177.584 -0.143 0.000 1.181 64 A CA 1.667 53.583 52.037 -0.200 0.000 0.620 64 A CB -0.774 18.066 19.000 -0.267 0.000 0.821 64 A HN 1.989 nan 8.150 nan 0.000 0.443 65 G N -2.789 105.922 108.800 -0.148 0.000 2.237 65 G HA2 -0.095 5.846 3.960 3.302 0.000 0.153 65 G HA3 -0.095 5.846 3.960 3.302 0.000 0.153 65 G C -0.188 174.764 174.900 0.087 0.000 1.039 65 G CA 0.052 45.129 45.100 -0.039 0.000 0.719 65 G HN 0.465 nan 8.290 nan 0.000 0.491 66 F N 0.255 120.100 119.950 -0.174 0.000 2.544 66 F HA 0.851 7.357 4.527 3.298 0.000 0.378 66 F C 0.552 176.581 175.800 0.382 0.000 1.112 66 F CA -2.160 55.861 58.000 0.034 0.000 1.115 66 F CB 1.051 40.033 39.000 -0.030 0.000 1.436 66 F HN -0.027 nan 8.300 nan 0.000 0.496 67 R N 2.536 123.011 120.500 -0.041 0.000 2.230 67 R HA 0.302 6.623 4.340 3.302 0.000 0.337 67 R C -2.648 173.398 176.300 -0.422 0.000 1.063 67 R CA -2.160 53.848 56.100 -0.153 0.000 0.935 67 R CB 0.204 30.288 30.300 -0.360 0.000 1.121 67 R HN 0.120 nan 8.270 nan 0.000 0.486 68 P HA -0.010 nan 4.420 nan 0.000 0.263 68 P C -0.198 176.737 177.300 -0.608 0.000 1.276 68 P CA -0.062 62.437 63.100 -1.001 0.000 0.986 68 P CB -0.006 31.525 31.700 -0.282 0.000 1.105 69 C N 5.405 124.315 119.300 -0.650 0.000 2.246 69 C HA 0.362 6.803 4.460 3.302 0.000 0.329 69 C C 0.856 175.676 174.990 -0.283 0.000 1.221 69 C CA -0.360 58.440 59.018 -0.364 0.000 1.697 69 C CB -0.909 26.656 27.740 -0.292 0.000 2.312 69 C HN 0.498 nan 8.230 nan 0.000 0.509 70 K N 3.559 123.847 120.400 -0.187 0.000 2.646 70 K HA 0.267 6.568 4.320 3.302 0.000 0.206 70 K C 0.245 176.789 176.600 -0.093 0.000 1.069 70 K CA 0.036 56.247 56.287 -0.127 0.000 1.067 70 K CB 0.409 32.847 32.500 -0.104 0.000 0.807 70 K HN 0.587 nan 8.250 nan 0.000 0.482 71 R N -0.119 120.325 120.500 -0.094 0.000 2.470 71 R HA 0.121 6.442 4.340 3.302 0.000 0.354 71 R C -0.775 175.488 176.300 -0.062 0.000 1.058 71 R CA -0.148 55.911 56.100 -0.069 0.000 1.183 71 R CB -0.231 30.031 30.300 -0.064 0.000 1.398 71 R HN 0.179 nan 8.270 nan 0.000 0.679 72 C N 2.209 121.472 119.300 -0.061 0.000 2.791 72 C HA -0.197 6.244 4.460 3.302 0.000 0.181 72 C C 1.111 176.078 174.990 -0.037 0.000 1.533 72 C CA 0.846 59.839 59.018 -0.041 0.000 2.042 72 C CB -2.092 25.632 27.740 -0.028 0.000 1.405 72 C HN 0.580 nan 8.230 nan 0.000 0.362 73 Q N 0.937 120.701 119.800 -0.060 0.000 2.604 73 Q HA 0.005 6.326 4.340 3.302 0.000 0.307 73 Q C -1.198 174.780 176.000 -0.037 0.000 1.208 73 Q CA -0.414 55.355 55.803 -0.056 0.000 1.059 73 Q CB 0.475 29.163 28.738 -0.084 0.000 1.127 73 Q HN 0.534 nan 8.270 nan 0.000 0.425 74 P HA 0.171 nan 4.420 nan 0.000 0.273 74 P C -1.133 176.163 177.300 -0.006 0.000 1.250 74 P CA -0.136 62.961 63.100 -0.005 0.000 0.793 74 P CB 0.579 32.278 31.700 -0.003 0.000 1.011 75 D N 0.142 120.545 120.400 0.005 0.000 2.550 75 D HA 0.043 6.664 4.640 3.302 0.000 0.135 75 D C -1.431 174.877 176.300 0.014 0.000 1.072 75 D CA -0.337 53.665 54.000 0.003 0.000 1.405 75 D CB 0.170 40.967 40.800 -0.005 0.000 1.961 75 D HN 0.015 nan 8.370 nan 0.000 0.712 76 K N 1.450 121.859 120.400 0.015 0.000 2.450 76 K HA 0.633 6.934 4.320 3.302 0.000 0.257 76 K C -0.127 176.485 176.600 0.020 0.000 0.953 76 K CA -0.545 55.756 56.287 0.023 0.000 0.844 76 K CB 1.514 34.032 32.500 0.030 0.000 1.103 76 K HN 0.524 nan 8.250 nan 0.000 0.429 77 A N 4.544 127.377 122.820 0.021 0.000 1.600 77 A HA -0.241 6.060 4.320 3.302 0.000 0.269 77 A C 0.346 177.922 177.584 -0.013 0.000 1.116 77 A CA 0.965 53.009 52.037 0.013 0.000 1.028 77 A CB -1.398 17.628 19.000 0.043 0.000 1.026 77 A HN 0.834 nan 8.150 nan 0.000 0.277 78 N N -0.519 118.157 118.700 -0.041 0.000 2.501 78 N HA -0.146 6.575 4.740 3.302 0.000 0.291 78 N C -0.987 174.505 175.510 -0.029 0.000 1.304 78 N CA 0.800 53.809 53.050 -0.067 0.000 0.686 78 N CB -0.096 38.291 38.487 -0.167 0.000 0.924 78 N HN 0.453 nan 8.380 nan 0.000 0.533 79 P HA -0.188 nan 4.420 nan 0.000 0.215 79 P C 1.457 178.765 177.300 0.013 0.000 1.157 79 P CA 1.202 64.308 63.100 0.010 0.000 0.868 79 P CB 0.271 31.974 31.700 0.005 0.000 0.788 80 R N -0.575 119.924 120.500 -0.001 0.000 2.075 80 R HA -0.120 6.201 4.340 3.302 0.000 0.230 80 R C 2.820 179.129 176.300 0.016 0.000 1.140 80 R CA 1.509 57.611 56.100 0.003 0.000 0.928 80 R CB -0.659 29.637 30.300 -0.007 0.000 0.834 80 R HN 0.170 nan 8.270 nan 0.000 0.429 81 Q N 0.090 119.887 119.800 -0.004 0.000 1.800 81 Q HA -0.163 6.158 4.340 3.302 0.000 0.289 81 Q C 1.006 177.095 176.000 0.148 0.000 1.015 81 Q CA 1.669 57.483 55.803 0.018 0.000 0.890 81 Q CB -0.740 27.921 28.738 -0.128 0.000 0.958 81 Q HN 0.539 nan 8.270 nan 0.000 0.416 82 H N -1.151 117.914 119.070 -0.008 0.000 2.344 82 H HA 0.278 6.815 4.556 3.301 0.000 0.333 82 H C 1.233 176.553 175.328 -0.014 0.000 1.607 82 H CA -0.213 55.828 56.048 -0.012 0.000 1.455 82 H CB 1.222 30.980 29.762 -0.007 0.000 1.716 82 H HN 0.176 nan 8.280 nan 0.000 0.646 83 R N -1.307 119.252 120.500 0.099 0.000 5.029 83 R HA 0.101 6.422 4.340 3.302 0.000 0.088 83 R C -1.335 174.967 176.300 0.003 0.000 0.528 83 R CA -0.352 55.770 56.100 0.037 0.000 0.744 83 R CB 0.232 30.540 30.300 0.013 0.000 0.815 83 R HN 0.385 nan 8.270 nan 0.000 0.366 84 L N 3.835 125.035 121.223 -0.038 0.000 3.271 84 L HA -0.207 6.114 4.340 3.302 0.000 0.625 84 L C -0.078 176.785 176.870 -0.012 0.000 1.016 84 L CA 1.252 56.066 54.840 -0.044 0.000 1.256 84 L CB -0.622 41.405 42.059 -0.053 0.000 1.457 84 L HN 0.855 nan 8.230 nan 0.000 0.754 85 D N 2.059 122.453 120.400 -0.008 0.000 2.149 85 D HA -0.038 6.583 4.640 3.302 0.000 0.201 85 D C 1.059 177.365 176.300 0.010 0.000 0.972 85 D CA 1.297 55.299 54.000 0.004 0.000 0.835 85 D CB 0.598 41.401 40.800 0.005 0.000 0.966 85 D HN 0.588 nan 8.370 nan 0.000 0.476 86 K N -0.057 120.349 120.400 0.009 0.000 2.296 86 K HA 0.329 6.631 4.320 3.302 0.000 0.243 86 K C 0.668 177.282 176.600 0.024 0.000 1.082 86 K CA -0.740 55.558 56.287 0.018 0.000 0.929 86 K CB 1.305 33.817 32.500 0.020 0.000 1.353 86 K HN -0.108 nan 8.250 nan 0.000 0.536 87 I N -1.266 119.322 120.570 0.032 0.000 3.491 87 I HA 0.217 6.368 4.170 3.302 0.000 0.332 87 I C -0.574 175.572 176.117 0.048 0.000 1.565 87 I CA -0.140 61.184 61.300 0.041 0.000 1.050 87 I CB -0.108 37.909 38.000 0.029 0.000 1.348 87 I HN 0.239 nan 8.210 nan 0.000 0.506 88 T N 2.478 117.066 114.554 0.058 0.000 3.368 88 T HA 0.289 6.620 4.350 3.302 0.000 0.321 88 T C -0.660 174.100 174.700 0.100 0.000 1.830 88 T CA 0.150 62.283 62.100 0.055 0.000 1.494 88 T CB -0.557 68.333 68.868 0.036 0.000 1.045 88 T HN 0.520 nan 8.240 nan 0.000 0.729 89 H N 0.593 119.659 119.070 -0.007 0.000 2.906 89 H HA 0.720 7.257 4.556 3.302 0.000 0.324 89 H C -0.082 175.240 175.328 -0.009 0.000 0.973 89 H CA -0.493 55.550 56.048 -0.009 0.000 1.321 89 H CB 0.878 30.632 29.762 -0.013 0.000 1.535 89 H HN 0.255 nan 8.280 nan 0.000 0.518 90 A N 3.132 125.714 122.820 -0.396 0.000 1.757 90 A HA 0.297 6.598 4.320 3.302 0.000 0.205 90 A C 0.060 177.483 177.584 -0.268 0.000 1.791 90 A CA 0.687 52.511 52.037 -0.355 0.000 1.282 90 A CB -0.122 18.781 19.000 -0.161 0.000 1.297 90 A HN 0.602 nan 8.150 nan 0.000 0.422 91 C N -1.751 117.468 119.300 -0.135 0.000 3.082 91 C HA 0.880 7.321 4.460 3.302 0.000 0.384 91 C C 0.598 175.585 174.990 -0.006 0.000 1.832 91 C CA -0.577 58.404 59.018 -0.063 0.000 1.605 91 C CB 0.869 28.585 27.740 -0.040 0.000 2.303 91 C HN 0.968 nan 8.230 nan 0.000 0.473 92 R N 0.000 120.506 120.500 0.009 0.000 2.786 92 R HA 0.000 6.321 4.340 3.302 0.000 0.208 92 R CA 0.000 56.117 56.100 0.028 0.000 0.921 92 R CB 0.000 30.319 30.300 0.032 0.000 0.687 92 R HN 0.000 nan 8.270 nan 0.000 0.535