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 1cc7_1_A DATA FIRST_RESID 2 DATA SEQUENCE AEIKHYQFNV VMTCSGCSGA VNKVLTKLEP DVSKIDISLE KQLVDVYTTL DATA SEQUENCE PYDFILEKIK KTGKEVRSGK QL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.000 2 A C 0.000 177.600 177.584 0.026 0.000 0.000 2 A CA 0.000 52.051 52.037 0.023 0.000 0.000 2 A CB 0.000 19.016 19.000 0.026 0.000 0.000 3 E N 1.208 121.427 120.200 0.031 0.000 2.384 3 E HA 0.347 4.699 4.350 0.004 0.000 0.266 3 E C -0.697 175.921 176.600 0.031 0.000 1.012 3 E CA -0.163 56.257 56.400 0.032 0.000 0.901 3 E CB 0.339 30.063 29.700 0.039 0.000 0.967 3 E HN 0.443 nan 8.360 nan 0.000 0.435 4 I N 5.344 125.932 120.570 0.029 0.000 2.269 4 I HA 0.122 4.295 4.170 0.004 0.000 0.293 4 I C -0.039 176.088 176.117 0.017 0.000 1.106 4 I CA -0.483 60.835 61.300 0.030 0.000 1.248 4 I CB 0.539 38.566 38.000 0.045 0.000 1.444 4 I HN 0.345 nan 8.210 nan 0.000 0.497 5 K N 3.650 124.006 120.400 -0.074 0.000 2.168 5 K HA 0.222 4.544 4.320 0.004 0.000 0.258 5 K C -0.133 176.276 176.600 -0.318 0.000 1.010 5 K CA -0.300 55.869 56.287 -0.196 0.000 0.929 5 K CB 0.387 32.709 32.500 -0.296 0.000 0.998 5 K HN 0.320 nan 8.250 nan 0.000 0.479 6 H N 1.994 120.812 119.070 -0.419 0.000 2.638 6 H HA 0.286 4.844 4.556 0.003 0.000 0.317 6 H C -1.496 173.599 175.328 -0.389 0.000 1.006 6 H CA -1.021 54.692 56.048 -0.558 0.000 1.222 6 H CB -0.051 29.467 29.762 -0.407 0.000 1.419 6 H HN 0.373 nan 8.280 nan 0.000 0.489 7 Y N 2.481 122.756 120.300 -0.041 0.000 2.387 7 Y HA 0.416 4.967 4.550 0.002 0.000 0.336 7 Y C 0.351 176.070 175.900 -0.302 0.000 1.067 7 Y CA -0.969 57.017 58.100 -0.189 0.000 1.114 7 Y CB 1.506 39.951 38.460 -0.025 0.000 1.208 7 Y HN 0.566 nan 8.280 nan 0.000 0.458 8 Q N 2.444 122.011 119.800 -0.387 0.000 2.323 8 Q HA 0.629 4.972 4.340 0.004 0.000 0.271 8 Q C -2.190 173.508 176.000 -0.503 0.000 1.048 8 Q CA -0.552 55.074 55.803 -0.294 0.000 0.792 8 Q CB 1.344 29.958 28.738 -0.208 0.000 1.280 8 Q HN 0.626 nan 8.270 nan 0.000 0.441 9 F N 1.862 121.851 119.950 0.065 0.000 2.540 9 F HA 0.365 4.893 4.527 0.002 0.000 0.317 9 F C 0.056 175.874 175.800 0.029 0.000 1.104 9 F CA -1.069 56.957 58.000 0.044 0.000 0.913 9 F CB 1.554 40.565 39.000 0.018 0.000 1.170 9 F HN 0.474 nan 8.300 nan 0.000 0.450 10 N N 2.284 121.093 118.700 0.181 0.000 2.437 10 N HA 0.470 5.212 4.740 0.004 0.000 0.243 10 N C -1.616 173.959 175.510 0.109 0.000 1.041 10 N CA -0.063 53.055 53.050 0.113 0.000 0.940 10 N CB 0.763 39.292 38.487 0.070 0.000 1.133 10 N HN 0.366 nan 8.380 nan 0.000 0.506 11 V N 3.446 123.413 119.914 0.087 0.000 2.540 11 V HA 0.341 4.464 4.120 0.004 0.000 0.302 11 V C -0.047 176.066 176.094 0.030 0.000 1.035 11 V CA -1.053 61.276 62.300 0.049 0.000 0.873 11 V CB 1.910 33.751 31.823 0.030 0.000 0.992 11 V HN 0.310 nan 8.190 nan 0.000 0.428 12 V N 6.475 126.399 119.914 0.016 0.000 2.415 12 V HA 0.232 4.355 4.120 0.004 0.000 0.267 12 V C 0.543 176.640 176.094 0.005 0.000 1.042 12 V CA 0.420 62.727 62.300 0.011 0.000 1.000 12 V CB 0.570 32.397 31.823 0.007 0.000 1.015 12 V HN 0.906 nan 8.190 nan 0.000 0.478 13 M N 3.515 123.120 119.600 0.009 0.000 2.911 13 M HA 0.130 4.613 4.480 0.004 0.000 0.381 13 M C 0.755 177.058 176.300 0.006 0.000 1.287 13 M CA -0.143 55.160 55.300 0.006 0.000 0.858 13 M CB 0.635 33.240 32.600 0.010 0.000 1.385 13 M HN 0.656 nan 8.290 nan 0.000 0.504 14 T N -1.189 113.369 114.554 0.005 0.000 3.327 14 T HA 0.345 4.698 4.350 0.004 0.000 0.241 14 T C 0.072 174.774 174.700 0.002 0.000 0.907 14 T CA -0.569 61.535 62.100 0.005 0.000 0.931 14 T CB -1.213 67.659 68.868 0.006 0.000 1.112 14 T HN 0.535 nan 8.240 nan 0.000 0.589 15 C N -1.509 117.791 119.300 0.001 0.000 2.880 15 C HA 0.749 5.212 4.460 0.004 0.000 0.320 15 C C 0.192 175.181 174.990 -0.002 0.000 1.176 15 C CA -1.147 57.870 59.018 -0.001 0.000 1.390 15 C CB 1.102 28.840 27.740 -0.004 0.000 1.846 15 C HN 0.295 nan 8.230 nan 0.000 0.478 16 S N 1.118 116.817 115.700 -0.002 0.000 2.546 16 S HA 0.424 4.897 4.470 0.004 0.000 0.290 16 S C 1.415 176.012 174.600 -0.004 0.000 1.262 16 S CA 1.705 59.904 58.200 -0.002 0.000 1.083 16 S CB -0.102 63.097 63.200 -0.002 0.000 0.859 16 S HN 2.506 nan 8.310 nan 0.000 0.495 17 G N 2.555 111.352 108.800 -0.004 0.000 2.179 17 G HA2 -0.307 3.656 3.960 0.004 0.000 0.260 17 G HA3 -0.307 3.656 3.960 0.004 0.000 0.260 17 G C 1.084 175.979 174.900 -0.009 0.000 0.977 17 G CA 0.257 45.353 45.100 -0.006 0.000 0.641 17 G HN 0.746 nan 8.290 nan 0.000 0.533 18 C N 1.251 120.547 119.300 -0.008 0.000 2.446 18 C HA 0.086 4.548 4.460 0.004 0.000 0.277 18 C C 3.316 178.299 174.990 -0.011 0.000 1.275 18 C CA 2.220 61.231 59.018 -0.011 0.000 1.727 18 C CB -1.000 26.735 27.740 -0.009 0.000 2.010 18 C HN 0.991 nan 8.230 nan 0.000 0.486 19 S N 1.293 116.991 115.700 -0.003 0.000 2.382 19 S HA -0.065 4.408 4.470 0.004 0.000 0.228 19 S C 2.006 176.604 174.600 -0.003 0.000 1.027 19 S CA 1.739 59.939 58.200 0.001 0.000 0.991 19 S CB -0.957 62.248 63.200 0.009 0.000 0.823 19 S HN 0.594 nan 8.310 nan 0.000 0.469 20 G N 1.363 110.160 108.800 -0.005 0.000 2.432 20 G HA2 0.096 4.059 3.960 0.004 0.000 0.219 20 G HA3 0.096 4.059 3.960 0.004 0.000 0.219 20 G C 1.663 176.554 174.900 -0.015 0.000 1.135 20 G CA 0.770 45.866 45.100 -0.007 0.000 0.767 20 G HN 0.796 nan 8.290 nan 0.000 0.550 21 A N 0.194 123.002 122.820 -0.021 0.000 1.902 21 A HA 0.064 4.387 4.320 0.004 0.000 0.217 21 A C 2.603 180.161 177.584 -0.043 0.000 1.181 21 A CA 1.850 53.869 52.037 -0.031 0.000 0.623 21 A CB -0.577 18.403 19.000 -0.034 0.000 0.818 21 A HN 0.250 nan 8.150 nan 0.000 0.443 22 V N 0.694 120.583 119.914 -0.041 0.000 2.307 22 V HA -0.258 3.865 4.120 0.004 0.000 0.245 22 V C 2.426 178.496 176.094 -0.040 0.000 1.045 22 V CA 2.285 64.552 62.300 -0.054 0.000 1.024 22 V CB -1.170 30.626 31.823 -0.044 0.000 0.651 22 V HN 0.770 nan 8.190 nan 0.000 0.449 23 N N 0.659 119.348 118.700 -0.018 0.000 2.061 23 N HA -0.269 4.473 4.740 0.004 0.000 0.193 23 N C 1.870 177.371 175.510 -0.015 0.000 1.030 23 N CA 2.153 55.199 53.050 -0.007 0.000 0.856 23 N CB -0.300 38.188 38.487 0.002 0.000 1.023 23 N HN 0.473 nan 8.380 nan 0.000 0.424 24 K N 0.076 120.464 120.400 -0.021 0.000 2.009 24 K HA -0.147 4.176 4.320 0.004 0.000 0.210 24 K C 1.925 178.506 176.600 -0.032 0.000 1.049 24 K CA 1.886 58.160 56.287 -0.022 0.000 0.929 24 K CB -0.314 32.172 32.500 -0.023 0.000 0.714 24 K HN 0.248 nan 8.250 nan 0.000 0.440 25 V N -0.397 119.485 119.914 -0.053 0.000 2.490 25 V HA -0.186 3.937 4.120 0.004 0.000 0.250 25 V C 2.080 178.132 176.094 -0.069 0.000 1.061 25 V CA 1.461 63.715 62.300 -0.075 0.000 1.064 25 V CB -0.625 31.129 31.823 -0.116 0.000 0.670 25 V HN 0.238 nan 8.190 nan 0.000 0.461 26 L N 1.553 122.746 121.223 -0.050 0.000 2.109 26 L HA -0.080 4.263 4.340 0.004 0.000 0.207 26 L C 3.051 179.924 176.870 0.005 0.000 1.086 26 L CA 1.835 56.662 54.840 -0.021 0.000 0.760 26 L CB -1.098 40.959 42.059 -0.003 0.000 0.910 26 L HN 0.610 nan 8.230 nan 0.000 0.437 27 T N -2.521 112.035 114.554 0.003 0.000 2.849 27 T HA -0.222 4.131 4.350 0.004 0.000 0.270 27 T C 1.714 176.424 174.700 0.017 0.000 1.066 27 T CA 1.097 63.205 62.100 0.012 0.000 1.130 27 T CB -0.264 68.609 68.868 0.007 0.000 0.864 27 T HN 0.274 nan 8.240 nan 0.000 0.481 28 K N 0.548 120.954 120.400 0.010 0.000 2.486 28 K HA 0.248 4.570 4.320 0.004 0.000 0.194 28 K C 1.476 178.104 176.600 0.048 0.000 1.033 28 K CA 0.433 56.733 56.287 0.021 0.000 1.004 28 K CB -0.088 32.416 32.500 0.007 0.000 0.798 28 K HN 0.431 nan 8.250 nan 0.000 0.495 29 L N 0.693 121.950 121.223 0.056 0.000 2.640 29 L HA 0.138 4.480 4.340 0.004 0.000 0.230 29 L C 0.095 177.016 176.870 0.086 0.000 1.123 29 L CA -0.151 54.750 54.840 0.102 0.000 0.900 29 L CB 0.047 42.180 42.059 0.124 0.000 1.146 29 L HN 0.093 nan 8.230 nan 0.000 0.484 30 E N 2.286 122.521 120.200 0.059 0.000 2.437 30 E HA -0.014 4.338 4.350 0.004 0.000 0.263 30 E C -1.434 175.195 176.600 0.048 0.000 1.030 30 E CA -0.973 55.456 56.400 0.049 0.000 0.934 30 E CB 0.565 30.286 29.700 0.035 0.000 0.943 30 E HN 0.031 nan 8.360 nan 0.000 0.444 31 P HA 0.126 nan 4.420 nan 0.000 0.258 31 P C -0.715 176.610 177.300 0.043 0.000 1.416 31 P CA 0.280 63.401 63.100 0.036 0.000 0.927 31 P CB 0.348 32.064 31.700 0.026 0.000 1.444 32 D N -0.559 119.876 120.400 0.059 0.000 2.368 32 D HA 0.071 4.714 4.640 0.004 0.000 0.218 32 D C 0.028 176.378 176.300 0.082 0.000 1.112 32 D CA 0.230 54.270 54.000 0.067 0.000 0.834 32 D CB 0.363 41.206 40.800 0.072 0.000 0.953 32 D HN -0.014 nan 8.370 nan 0.000 0.505 33 V N 1.022 120.983 119.914 0.079 0.000 2.347 33 V HA 0.163 4.285 4.120 0.004 0.000 0.280 33 V C 1.002 177.135 176.094 0.065 0.000 1.021 33 V CA -0.159 62.190 62.300 0.082 0.000 0.847 33 V CB 1.699 33.574 31.823 0.086 0.000 0.990 33 V HN 0.021 nan 8.190 nan 0.000 0.444 34 S N 3.329 119.071 115.700 0.069 0.000 2.439 34 S HA 0.130 4.602 4.470 0.004 0.000 0.224 34 S C 0.611 175.227 174.600 0.026 0.000 1.029 34 S CA 0.504 58.727 58.200 0.038 0.000 0.946 34 S CB 0.142 63.355 63.200 0.022 0.000 0.797 34 S HN 0.731 nan 8.310 nan 0.000 0.504 35 K N 0.674 121.122 120.400 0.081 0.000 2.557 35 K HA 0.488 4.810 4.320 0.004 0.000 0.261 35 K C -1.897 174.814 176.600 0.185 0.000 0.932 35 K CA -0.692 55.639 56.287 0.073 0.000 0.829 35 K CB 1.409 33.857 32.500 -0.087 0.000 1.358 35 K HN 0.242 nan 8.250 nan 0.000 0.430 36 I N -0.267 120.381 120.570 0.131 0.000 2.730 36 I HA 0.612 4.784 4.170 0.004 0.000 0.298 36 I C -1.519 174.672 176.117 0.122 0.000 1.089 36 I CA -0.528 60.860 61.300 0.145 0.000 1.041 36 I CB 2.294 40.355 38.000 0.103 0.000 1.235 36 I HN 0.526 nan 8.210 nan 0.000 0.423 37 D N 6.213 126.695 120.400 0.137 0.000 2.649 37 D HA 0.526 5.169 4.640 0.004 0.000 0.249 37 D C -1.352 175.007 176.300 0.098 0.000 1.112 37 D CA -0.312 53.753 54.000 0.108 0.000 0.850 37 D CB 2.504 43.379 40.800 0.124 0.000 1.399 37 D HN 0.639 nan 8.370 nan 0.000 0.503 38 I N 2.149 122.763 120.570 0.073 0.000 2.389 38 I HA 0.168 4.341 4.170 0.004 0.000 0.288 38 I C -0.039 176.111 176.117 0.054 0.000 0.999 38 I CA -0.731 60.608 61.300 0.065 0.000 1.129 38 I CB 1.996 40.025 38.000 0.049 0.000 1.288 38 I HN 0.174 nan 8.210 nan 0.000 0.444 39 S N 6.664 122.398 115.700 0.057 0.000 2.520 39 S HA 0.445 4.917 4.470 0.004 0.000 0.324 39 S C 0.864 175.488 174.600 0.039 0.000 1.069 39 S CA -0.682 57.546 58.200 0.047 0.000 1.121 39 S CB 0.642 63.873 63.200 0.051 0.000 0.971 39 S HN 0.616 nan 8.310 nan 0.000 0.463 40 L N 3.625 124.866 121.223 0.031 0.000 2.291 40 L HA 0.025 4.368 4.340 0.004 0.000 0.214 40 L C 1.921 178.805 176.870 0.024 0.000 1.120 40 L CA 0.778 55.634 54.840 0.026 0.000 0.799 40 L CB -0.341 41.730 42.059 0.020 0.000 0.925 40 L HN 0.533 nan 8.230 nan 0.000 0.446 41 E N 0.534 120.748 120.200 0.024 0.000 2.268 41 E HA -0.140 4.213 4.350 0.004 0.000 0.195 41 E C 1.499 178.113 176.600 0.023 0.000 0.995 41 E CA 0.980 57.393 56.400 0.022 0.000 0.836 41 E CB 0.057 29.770 29.700 0.021 0.000 0.763 41 E HN 0.353 nan 8.360 nan 0.000 0.491 42 K N -0.330 120.087 120.400 0.029 0.000 2.438 42 K HA 0.128 4.450 4.320 0.004 0.000 0.206 42 K C -0.397 176.223 176.600 0.034 0.000 1.081 42 K CA -0.081 56.224 56.287 0.030 0.000 1.053 42 K CB 1.012 33.532 32.500 0.033 0.000 0.908 42 K HN -0.129 nan 8.250 nan 0.000 0.556 43 Q N 0.633 120.454 119.800 0.036 0.000 2.451 43 Q HA -0.192 4.151 4.340 0.004 0.000 0.305 43 Q C -0.747 175.287 176.000 0.056 0.000 1.345 43 Q CA 0.991 56.818 55.803 0.040 0.000 0.854 43 Q CB -2.061 26.697 28.738 0.033 0.000 1.162 43 Q HN 0.400 nan 8.270 nan 0.000 0.440 44 L N -0.416 120.846 121.223 0.064 0.000 2.362 44 L HA 0.684 5.027 4.340 0.004 0.000 0.271 44 L C 0.190 177.123 176.870 0.105 0.000 1.002 44 L CA -1.133 53.759 54.840 0.086 0.000 0.818 44 L CB 2.190 44.293 42.059 0.074 0.000 1.298 44 L HN -0.142 nan 8.230 nan 0.000 0.420 45 V N 1.183 121.188 119.914 0.152 0.000 2.444 45 V HA 0.369 4.491 4.120 0.004 0.000 0.294 45 V C -0.741 175.486 176.094 0.222 0.000 1.022 45 V CA -0.742 61.666 62.300 0.179 0.000 0.850 45 V CB 1.867 33.804 31.823 0.190 0.000 0.992 45 V HN 0.642 nan 8.190 nan 0.000 0.426 46 D N 3.446 123.953 120.400 0.179 0.000 2.217 46 D HA 0.552 5.194 4.640 0.004 0.000 0.243 46 D C -0.929 175.432 176.300 0.101 0.000 1.054 46 D CA -0.147 53.942 54.000 0.149 0.000 0.838 46 D CB 2.859 43.757 40.800 0.162 0.000 1.162 46 D HN 0.295 nan 8.370 nan 0.000 0.472 47 V N 3.193 123.132 119.914 0.042 0.000 2.483 47 V HA 0.242 4.365 4.120 0.004 0.000 0.297 47 V C -1.086 174.886 176.094 -0.204 0.000 1.027 47 V CA -0.824 61.511 62.300 0.059 0.000 0.855 47 V CB 1.044 33.022 31.823 0.257 0.000 0.995 47 V HN 0.400 nan 8.190 nan 0.000 0.424 48 Y N 2.681 122.956 120.300 -0.042 0.000 2.342 48 Y HA 0.712 5.264 4.550 0.003 0.000 0.338 48 Y C 0.532 176.386 175.900 -0.076 0.000 0.965 48 Y CA -0.261 57.771 58.100 -0.113 0.000 1.159 48 Y CB 2.041 40.420 38.460 -0.135 0.000 1.157 48 Y HN 0.658 nan 8.280 nan 0.000 0.486 49 T N -0.127 114.416 114.554 -0.017 0.000 2.885 49 T HA 0.204 4.557 4.350 0.004 0.000 0.322 49 T C 0.639 175.346 174.700 0.012 0.000 1.387 49 T CA -0.165 61.949 62.100 0.024 0.000 1.041 49 T CB 1.062 69.980 68.868 0.084 0.000 1.287 49 T HN 0.627 nan 8.240 nan 0.000 0.491 50 T N 1.418 116.010 114.554 0.063 0.000 3.113 50 T HA 0.343 4.695 4.350 0.004 0.000 0.256 50 T C 0.996 175.771 174.700 0.125 0.000 1.131 50 T CA 0.101 62.246 62.100 0.075 0.000 1.074 50 T CB -0.394 68.510 68.868 0.059 0.000 0.944 50 T HN 0.425 nan 8.240 nan 0.000 0.516 51 L N 1.774 123.108 121.223 0.185 0.000 2.439 51 L HA 0.431 4.774 4.340 0.004 0.000 0.261 51 L C -2.183 174.902 176.870 0.357 0.000 1.153 51 L CA -2.693 52.292 54.840 0.241 0.000 0.808 51 L CB 0.231 42.482 42.059 0.320 0.000 1.126 51 L HN -0.049 nan 8.230 nan 0.000 0.460 52 P HA -0.038 nan 4.420 nan 0.000 0.271 52 P C 0.036 177.496 177.300 0.267 0.000 1.218 52 P CA -0.106 63.166 63.100 0.287 0.000 0.780 52 P CB 0.409 32.212 31.700 0.170 0.000 0.901 53 Y N 3.392 123.637 120.300 -0.092 0.000 2.081 53 Y HA -0.325 4.227 4.550 0.004 0.000 0.280 53 Y C 2.075 177.891 175.900 -0.140 0.000 1.163 53 Y CA 2.604 60.380 58.100 -0.541 0.000 1.135 53 Y CB -0.537 37.539 38.460 -0.641 0.000 0.970 53 Y HN 0.460 nan 8.280 nan 0.000 0.498 54 D N -0.859 119.569 120.400 0.047 0.000 2.149 54 D HA -0.284 4.358 4.640 0.004 0.000 0.198 54 D C 2.090 178.391 176.300 0.003 0.000 0.990 54 D CA 1.529 55.539 54.000 0.017 0.000 0.839 54 D CB -1.136 39.729 40.800 0.108 0.000 0.948 54 D HN 0.454 nan 8.370 nan 0.000 0.460 55 F N 1.648 121.551 119.950 -0.078 0.000 2.163 55 F HA -0.062 4.469 4.527 0.007 0.000 0.297 55 F C 2.280 178.018 175.800 -0.103 0.000 1.094 55 F CA 0.663 58.627 58.000 -0.060 0.000 1.290 55 F CB -0.169 38.829 39.000 -0.003 0.000 1.017 55 F HN -0.195 nan 8.300 nan 0.000 0.483 56 I N 0.216 120.706 120.570 -0.134 0.000 2.163 56 I HA -0.259 3.913 4.170 0.004 0.000 0.243 56 I C 2.496 178.330 176.117 -0.471 0.000 1.085 56 I CA 1.183 62.331 61.300 -0.254 0.000 1.347 56 I CB -1.646 36.382 38.000 0.046 0.000 1.044 56 I HN 0.257 nan 8.210 nan 0.000 0.408 57 L N 1.175 122.079 121.223 -0.532 0.000 2.042 57 L HA -0.197 4.145 4.340 0.004 0.000 0.210 57 L C 2.451 179.087 176.870 -0.391 0.000 1.076 57 L CA 1.858 56.350 54.840 -0.579 0.000 0.749 57 L CB -0.664 41.094 42.059 -0.502 0.000 0.893 57 L HN 0.256 nan 8.230 nan 0.000 0.432 58 E N -0.858 119.165 120.200 -0.295 0.000 2.072 58 E HA -0.186 4.167 4.350 0.004 0.000 0.191 58 E C 2.036 178.471 176.600 -0.275 0.000 0.985 58 E CA 0.837 57.106 56.400 -0.218 0.000 0.801 58 E CB -0.071 29.553 29.700 -0.126 0.000 0.750 58 E HN 0.361 nan 8.360 nan 0.000 0.452 59 K N 0.845 121.004 120.400 -0.402 0.000 2.057 59 K HA -0.088 4.235 4.320 0.004 0.000 0.207 59 K C 2.135 178.553 176.600 -0.303 0.000 1.049 59 K CA 0.850 56.907 56.287 -0.383 0.000 0.931 59 K CB -0.327 31.850 32.500 -0.539 0.000 0.714 59 K HN 0.220 nan 8.250 nan 0.000 0.440 60 I N 1.014 121.371 120.570 -0.355 0.000 2.226 60 I HA -0.274 3.898 4.170 0.004 0.000 0.245 60 I C 2.223 178.191 176.117 -0.247 0.000 1.100 60 I CA 1.285 62.387 61.300 -0.329 0.000 1.374 60 I CB -0.210 37.494 38.000 -0.494 0.000 1.057 60 I HN 0.129 nan 8.210 nan 0.000 0.413 61 K N 0.649 120.904 120.400 -0.242 0.000 2.097 61 K HA -0.151 4.171 4.320 0.004 0.000 0.206 61 K C 1.853 178.379 176.600 -0.125 0.000 1.049 61 K CA 0.975 57.165 56.287 -0.161 0.000 0.933 61 K CB -0.028 32.390 32.500 -0.137 0.000 0.717 61 K HN 0.046 nan 8.250 nan 0.000 0.442 62 K N 0.382 120.701 120.400 -0.134 0.000 2.515 62 K HA -0.051 4.271 4.320 0.004 0.000 0.196 62 K C 1.831 178.378 176.600 -0.089 0.000 1.038 62 K CA 1.152 57.378 56.287 -0.101 0.000 0.967 62 K CB -0.689 31.749 32.500 -0.103 0.000 0.780 62 K HN 0.372 nan 8.250 nan 0.000 0.483 63 T N -3.174 111.319 114.554 -0.101 0.000 3.035 63 T HA 0.032 4.385 4.350 0.004 0.000 0.268 63 T C 1.542 176.205 174.700 -0.062 0.000 1.109 63 T CA 0.995 63.047 62.100 -0.079 0.000 1.119 63 T CB -0.160 68.658 68.868 -0.084 0.000 0.900 63 T HN 0.306 nan 8.240 nan 0.000 0.503 64 G N 1.083 109.845 108.800 -0.063 0.000 2.179 64 G HA2 -0.228 3.735 3.960 0.004 0.000 0.260 64 G HA3 -0.228 3.735 3.960 0.004 0.000 0.260 64 G C 0.013 174.887 174.900 -0.043 0.000 0.977 64 G CA 0.029 45.100 45.100 -0.048 0.000 0.641 64 G HN 0.599 nan 8.290 nan 0.000 0.533 65 K N 1.150 121.520 120.400 -0.049 0.000 2.298 65 K HA 0.384 4.707 4.320 0.004 0.000 0.280 65 K C 0.456 177.031 176.600 -0.042 0.000 1.032 65 K CA -0.613 55.648 56.287 -0.042 0.000 0.958 65 K CB 1.086 33.558 32.500 -0.046 0.000 0.978 65 K HN 0.561 nan 8.250 nan 0.000 0.472 66 E N 2.177 122.361 120.200 -0.026 0.000 2.217 66 E HA 0.092 4.444 4.350 0.004 0.000 0.279 66 E C -0.897 175.696 176.600 -0.011 0.000 1.068 66 E CA -0.353 56.036 56.400 -0.018 0.000 0.882 66 E CB 0.547 30.243 29.700 -0.006 0.000 1.039 66 E HN 0.130 nan 8.360 nan 0.000 0.418 67 V N 7.461 127.366 119.914 -0.016 0.000 2.334 67 V HA 0.146 4.269 4.120 0.004 0.000 0.267 67 V C 1.310 177.428 176.094 0.040 0.000 1.040 67 V CA -0.475 61.829 62.300 0.008 0.000 0.866 67 V CB 0.852 32.657 31.823 -0.031 0.000 1.019 67 V HN 0.724 nan 8.190 nan 0.000 0.468 68 R N 2.661 123.194 120.500 0.056 0.000 2.119 68 R HA 0.086 4.428 4.340 0.004 0.000 0.222 68 R C 0.715 177.055 176.300 0.066 0.000 1.088 68 R CA 1.040 57.170 56.100 0.050 0.000 0.984 68 R CB 0.158 30.482 30.300 0.041 0.000 0.884 68 R HN 0.790 nan 8.270 nan 0.000 0.447 69 S N -1.924 113.838 115.700 0.103 0.000 2.615 69 S HA 0.652 5.124 4.470 0.004 0.000 0.268 69 S C -0.656 174.051 174.600 0.179 0.000 1.146 69 S CA -0.501 57.764 58.200 0.108 0.000 0.818 69 S CB 2.146 65.379 63.200 0.055 0.000 1.111 69 S HN 0.255 nan 8.310 nan 0.000 0.465 70 G N 0.311 109.200 108.800 0.148 0.000 2.704 70 G HA2 0.701 4.664 3.960 0.004 0.000 0.293 70 G HA3 0.701 4.664 3.960 0.004 0.000 0.293 70 G C -2.077 172.777 174.900 -0.077 0.000 1.421 70 G CA -0.827 44.301 45.100 0.047 0.000 0.870 70 G HN 0.578 nan 8.290 nan 0.000 0.492 71 K N 0.361 120.618 120.400 -0.239 0.000 2.508 71 K HA 0.395 4.717 4.320 0.004 0.000 0.260 71 K C -0.911 175.533 176.600 -0.259 0.000 0.949 71 K CA -0.719 55.418 56.287 -0.251 0.000 0.834 71 K CB 2.730 35.109 32.500 -0.202 0.000 1.365 71 K HN 0.644 nan 8.250 nan 0.000 0.437 72 Q N 2.044 121.698 119.800 -0.244 0.000 2.314 72 Q HA 0.508 4.851 4.340 0.004 0.000 0.259 72 Q C -0.259 175.664 176.000 -0.129 0.000 0.951 72 Q CA -0.459 55.299 55.803 -0.075 0.000 0.909 72 Q CB 1.424 30.129 28.738 -0.056 0.000 1.236 72 Q HN 0.347 nan 8.270 nan 0.000 0.444 73 L N 0.000 121.110 121.223 -0.189 0.000 2.949 73 L HA 0.000 4.342 4.340 0.004 0.000 0.249 73 L CA 0.000 54.705 54.840 -0.226 0.000 0.813 73 L CB 0.000 41.748 42.059 -0.518 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502