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 1gtf_1_K DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESEGK 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 7 S HA 0.000 nan 4.470 nan 0.000 0.000 7 S C 0.000 174.733 174.600 0.222 0.000 0.000 7 S CA 0.000 58.297 58.200 0.161 0.000 0.000 7 S CB 0.000 63.311 63.200 0.185 0.000 0.000 8 D N 0.776 121.314 120.400 0.231 0.000 2.362 8 D HA 0.502 5.142 4.640 -0.000 0.000 0.238 8 D C -0.416 176.039 176.300 0.258 0.000 1.212 8 D CA 0.774 54.890 54.000 0.194 0.000 0.902 8 D CB 0.359 41.263 40.800 0.173 0.000 1.180 8 D HN 0.379 nan 8.370 nan 0.000 0.445 9 F N -1.691 118.278 119.950 0.033 0.000 2.643 9 F HA 0.557 5.084 4.527 0.000 0.000 0.314 9 F C -0.902 174.842 175.800 -0.093 0.000 1.096 9 F CA -1.222 56.731 58.000 -0.078 0.000 0.953 9 F CB 0.825 39.793 39.000 -0.054 0.000 1.345 9 F HN 0.086 nan 8.300 nan 0.000 0.468 10 V N -0.164 119.745 119.914 -0.008 0.000 2.715 10 V HA 0.875 4.995 4.120 -0.000 0.000 0.310 10 V C -1.090 175.078 176.094 0.124 0.000 1.054 10 V CA -1.063 61.206 62.300 -0.052 0.000 0.928 10 V CB 1.272 33.030 31.823 -0.108 0.000 1.007 10 V HN 0.845 nan 8.190 nan 0.000 0.437 11 V N 4.887 124.858 119.914 0.094 0.000 2.398 11 V HA 0.579 4.699 4.120 -0.000 0.000 0.286 11 V C -0.272 175.865 176.094 0.071 0.000 1.026 11 V CA -0.248 62.128 62.300 0.126 0.000 0.868 11 V CB 1.310 33.229 31.823 0.161 0.000 0.982 11 V HN 0.813 nan 8.190 nan 0.000 0.443 12 I N 4.807 125.417 120.570 0.066 0.000 2.447 12 I HA 0.469 4.639 4.170 -0.000 0.000 0.287 12 I C -0.258 175.902 176.117 0.071 0.000 1.023 12 I CA -0.353 60.982 61.300 0.058 0.000 1.083 12 I CB 1.721 39.739 38.000 0.029 0.000 1.245 12 I HN 0.498 nan 8.210 nan 0.000 0.434 13 K N 5.675 126.136 120.400 0.103 0.000 2.307 13 K HA 0.781 5.101 4.320 -0.000 0.000 0.263 13 K C -0.557 176.087 176.600 0.073 0.000 0.973 13 K CA -0.543 55.796 56.287 0.086 0.000 0.846 13 K CB 1.494 34.056 32.500 0.103 0.000 1.100 13 K HN 0.716 nan 8.250 nan 0.000 0.438 14 A N 5.127 127.971 122.820 0.041 0.000 2.409 14 A HA 0.243 4.563 4.320 -0.000 0.000 0.262 14 A C 0.561 178.160 177.584 0.025 0.000 1.113 14 A CA -0.357 51.698 52.037 0.030 0.000 0.790 14 A CB 0.077 19.086 19.000 0.015 0.000 1.046 14 A HN 0.941 nan 8.150 nan 0.000 0.496 15 L N 1.291 122.532 121.223 0.029 0.000 2.640 15 L HA 0.216 4.556 4.340 -0.000 0.000 0.230 15 L C 0.757 177.632 176.870 0.009 0.000 1.123 15 L CA 0.326 55.178 54.840 0.019 0.000 0.900 15 L CB -0.318 41.763 42.059 0.036 0.000 1.146 15 L HN 0.959 nan 8.230 nan 0.000 0.484 16 E N -1.925 118.279 120.200 0.007 0.000 2.430 16 E HA 0.272 4.622 4.350 -0.000 0.000 0.279 16 E C -1.521 175.079 176.600 -0.001 0.000 1.003 16 E CA -0.961 55.440 56.400 0.001 0.000 0.801 16 E CB 1.245 30.945 29.700 0.001 0.000 1.313 16 E HN -0.227 nan 8.360 nan 0.000 0.459 17 D N 0.020 120.417 120.400 -0.004 0.000 2.362 17 D HA 0.342 4.982 4.640 -0.000 0.000 0.242 17 D C 0.985 177.279 176.300 -0.011 0.000 1.132 17 D CA 1.688 55.684 54.000 -0.007 0.000 0.907 17 D CB 1.106 41.902 40.800 -0.007 0.000 1.195 17 D HN 0.854 nan 8.370 nan 0.000 0.429 18 G N 0.413 109.204 108.800 -0.014 0.000 2.143 18 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.249 18 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.249 18 G C 0.369 175.253 174.900 -0.028 0.000 0.981 18 G CA 0.077 45.164 45.100 -0.022 0.000 0.665 18 G HN 0.497 nan 8.290 nan 0.000 0.528 19 V N 0.481 120.382 119.914 -0.020 0.000 2.720 19 V HA 0.144 4.264 4.120 -0.000 0.000 0.307 19 V C 0.889 176.961 176.094 -0.036 0.000 1.071 19 V CA 1.011 63.297 62.300 -0.022 0.000 1.199 19 V CB 1.219 33.038 31.823 -0.008 0.000 0.900 19 V HN 0.532 nan 8.190 nan 0.000 0.494 20 N N 3.421 122.090 118.700 -0.051 0.000 2.483 20 N HA 0.468 5.208 4.740 -0.000 0.000 0.267 20 N C -1.177 174.288 175.510 -0.074 0.000 0.998 20 N CA -0.607 52.395 53.050 -0.079 0.000 0.918 20 N CB 1.535 39.955 38.487 -0.113 0.000 1.215 20 N HN 0.446 nan 8.380 nan 0.000 0.500 21 V N 5.315 125.193 119.914 -0.060 0.000 2.364 21 V HA 0.386 4.506 4.120 -0.000 0.000 0.272 21 V C 0.157 176.217 176.094 -0.056 0.000 1.036 21 V CA -0.390 61.885 62.300 -0.041 0.000 0.880 21 V CB 0.753 32.570 31.823 -0.010 0.000 0.991 21 V HN 0.575 nan 8.190 nan 0.000 0.460 22 I N 4.140 124.672 120.570 -0.063 0.000 2.378 22 I HA 0.572 4.742 4.170 -0.000 0.000 0.291 22 I C 0.814 176.919 176.117 -0.020 0.000 0.992 22 I CA -0.269 60.985 61.300 -0.077 0.000 1.154 22 I CB 1.799 39.717 38.000 -0.136 0.000 1.315 22 I HN 0.680 nan 8.210 nan 0.000 0.448 23 G N 7.223 115.993 108.800 -0.050 0.000 2.322 23 G HA2 0.645 4.605 3.960 -0.000 0.000 0.309 23 G HA3 0.645 4.605 3.960 -0.000 0.000 0.309 23 G C -0.628 174.234 174.900 -0.063 0.000 1.121 23 G CA -0.481 44.563 45.100 -0.093 0.000 0.886 23 G HN 0.421 nan 8.290 nan 0.000 0.447 24 L N 2.038 123.344 121.223 0.138 0.000 2.322 24 L HA 0.397 4.737 4.340 -0.000 0.000 0.279 24 L C 1.006 178.069 176.870 0.322 0.000 1.036 24 L CA -0.974 53.996 54.840 0.217 0.000 0.807 24 L CB 1.876 44.038 42.059 0.171 0.000 1.226 24 L HN 0.654 nan 8.230 nan 0.000 0.433 25 T N -0.146 114.596 114.554 0.315 0.000 2.888 25 T HA 0.142 4.492 4.350 -0.000 0.000 0.301 25 T C 0.187 174.973 174.700 0.144 0.000 1.001 25 T CA -0.591 61.660 62.100 0.252 0.000 1.147 25 T CB 0.886 69.846 68.868 0.153 0.000 0.931 25 T HN 0.582 nan 8.240 nan 0.000 0.541 26 R N 1.678 122.238 120.500 0.101 0.000 2.594 26 R HA 0.515 4.855 4.340 -0.000 0.000 0.272 26 R C 0.801 177.107 176.300 0.010 0.000 1.074 26 R CA 0.976 57.101 56.100 0.042 0.000 1.105 26 R CB -0.273 30.027 30.300 -0.002 0.000 1.008 26 R HN 1.187 nan 8.270 nan 0.000 0.472 27 G N 1.049 109.852 108.800 0.005 0.000 2.331 27 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.479 27 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.479 27 G C 0.036 174.940 174.900 0.006 0.000 1.262 27 G CA -0.169 44.929 45.100 -0.004 0.000 1.029 27 G HN 0.699 nan 8.290 nan 0.000 0.487 28 A N -0.908 121.914 122.820 0.003 0.000 2.015 28 A HA 0.281 4.601 4.320 -0.000 0.000 0.219 28 A C 0.850 178.442 177.584 0.014 0.000 1.163 28 A CA 2.176 54.216 52.037 0.006 0.000 0.646 28 A CB -0.277 18.725 19.000 0.003 0.000 0.806 28 A HN 0.595 nan 8.150 nan 0.000 0.448 29 D N -0.313 120.098 120.400 0.018 0.000 2.181 29 D HA 0.463 5.103 4.640 -0.000 0.000 0.248 29 D C -0.827 175.497 176.300 0.041 0.000 1.020 29 D CA 0.286 54.302 54.000 0.026 0.000 0.891 29 D CB 1.445 42.258 40.800 0.022 0.000 1.187 29 D HN -0.028 nan 8.370 nan 0.000 0.443 30 T N 1.981 116.563 114.554 0.047 0.000 2.833 30 T HA 0.554 4.904 4.350 -0.000 0.000 0.297 30 T C 0.073 174.820 174.700 0.078 0.000 1.015 30 T CA -0.871 61.270 62.100 0.068 0.000 0.963 30 T CB 1.146 70.052 68.868 0.063 0.000 0.955 30 T HN 0.430 nan 8.240 nan 0.000 0.449 31 R N 1.583 122.143 120.500 0.099 0.000 2.734 31 R HA 0.653 4.993 4.340 -0.000 0.000 0.271 31 R C -1.151 175.245 176.300 0.160 0.000 1.021 31 R CA -1.193 54.972 56.100 0.108 0.000 0.893 31 R CB 0.978 31.299 30.300 0.035 0.000 1.244 31 R HN 0.472 nan 8.270 nan 0.000 0.464 32 F N 1.214 121.195 119.950 0.051 0.000 2.429 32 F HA 0.334 4.861 4.527 -0.000 0.000 0.348 32 F C 0.651 176.493 175.800 0.069 0.000 1.109 32 F CA 0.020 58.032 58.000 0.021 0.000 1.232 32 F CB 0.803 39.784 39.000 -0.032 0.000 1.157 32 F HN 0.868 nan 8.300 nan 0.000 0.564 33 H N -0.051 119.035 119.070 0.026 0.000 3.058 33 H HA 0.337 4.893 4.556 -0.000 0.000 0.258 33 H C -0.662 174.741 175.328 0.125 0.000 1.015 33 H CA 0.220 56.226 56.048 -0.069 0.000 1.210 33 H CB -0.115 29.663 29.762 0.026 0.000 1.481 33 H HN 0.781 nan 8.280 nan 0.000 0.492 34 H N 0.031 119.028 119.070 -0.121 0.000 3.038 34 H HA 0.495 5.051 4.556 0.000 0.000 0.362 34 H C -1.597 173.808 175.328 0.129 0.000 1.167 34 H CA -0.572 55.512 56.048 0.059 0.000 1.197 34 H CB 2.091 31.843 29.762 -0.016 0.000 1.840 34 H HN 0.208 nan 8.280 nan 0.000 0.540 35 S N 3.731 119.095 115.700 -0.560 0.000 2.659 35 S HA 0.406 4.876 4.470 -0.000 0.000 0.312 35 S C -1.133 173.156 174.600 -0.518 0.000 1.114 35 S CA -0.747 57.210 58.200 -0.404 0.000 1.063 35 S CB 1.164 64.180 63.200 -0.308 0.000 0.996 35 S HN 0.623 nan 8.310 nan 0.000 0.478 36 E N 3.575 123.644 120.200 -0.217 0.000 2.129 36 E HA 0.406 4.755 4.350 -0.000 0.000 0.268 36 E C -0.973 175.603 176.600 -0.040 0.000 0.900 36 E CA -0.355 56.021 56.400 -0.039 0.000 0.755 36 E CB 0.932 30.719 29.700 0.146 0.000 1.117 36 E HN 0.609 nan 8.360 nan 0.000 0.410 37 K N 3.864 124.242 120.400 -0.037 0.000 2.172 37 K HA 0.436 4.756 4.320 -0.000 0.000 0.276 37 K C -0.571 176.023 176.600 -0.009 0.000 1.013 37 K CA -0.476 55.792 56.287 -0.033 0.000 0.913 37 K CB 0.861 33.338 32.500 -0.038 0.000 1.055 37 K HN 0.487 nan 8.250 nan 0.000 0.461 38 L N 2.535 123.753 121.223 -0.009 0.000 2.346 38 L HA 0.368 4.708 4.340 -0.000 0.000 0.276 38 L C -0.283 176.585 176.870 -0.003 0.000 1.006 38 L CA -1.064 53.776 54.840 -0.000 0.000 0.817 38 L CB 1.704 43.766 42.059 0.005 0.000 1.272 38 L HN 0.547 nan 8.230 nan 0.000 0.421 39 D N 1.403 121.803 120.400 -0.000 0.000 2.348 39 D HA 0.155 4.795 4.640 -0.000 0.000 0.249 39 D C -0.117 176.183 176.300 0.000 0.000 1.110 39 D CA -0.439 53.560 54.000 -0.002 0.000 0.967 39 D CB 1.209 42.008 40.800 -0.002 0.000 1.139 39 D HN 0.275 nan 8.370 nan 0.000 0.466 40 K N -0.015 120.384 120.400 -0.001 0.000 2.451 40 K HA 0.231 4.551 4.320 -0.000 0.000 0.280 40 K C 0.867 177.465 176.600 -0.002 0.000 1.020 40 K CA 0.760 57.046 56.287 -0.001 0.000 1.008 40 K CB 0.028 32.526 32.500 -0.003 0.000 0.917 40 K HN 0.577 nan 8.250 nan 0.000 0.478 41 G N 2.807 111.606 108.800 -0.002 0.000 2.225 41 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.254 41 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.254 41 G C -0.264 174.636 174.900 -0.000 0.000 0.988 41 G CA 0.238 45.335 45.100 -0.005 0.000 0.625 41 G HN 0.696 nan 8.290 nan 0.000 0.527 42 E N -0.103 120.100 120.200 0.004 0.000 2.383 42 E HA 0.473 4.823 4.350 -0.000 0.000 0.264 42 E C -0.134 176.475 176.600 0.015 0.000 1.050 42 E CA -0.138 56.266 56.400 0.008 0.000 0.896 42 E CB 1.831 31.536 29.700 0.007 0.000 0.982 42 E HN 0.144 nan 8.360 nan 0.000 0.424 43 V N 3.426 123.350 119.914 0.016 0.000 2.540 43 V HA 0.308 4.428 4.120 -0.000 0.000 0.302 43 V C -0.794 175.313 176.094 0.021 0.000 1.035 43 V CA -0.827 61.489 62.300 0.026 0.000 0.873 43 V CB 1.609 33.449 31.823 0.028 0.000 0.992 43 V HN 0.420 nan 8.190 nan 0.000 0.428 44 L N 6.242 127.482 121.223 0.027 0.000 2.341 44 L HA 0.704 5.044 4.340 -0.000 0.000 0.278 44 L C -0.804 176.084 176.870 0.031 0.000 1.005 44 L CA 0.057 54.910 54.840 0.021 0.000 0.818 44 L CB 1.520 43.592 42.059 0.022 0.000 1.259 44 L HN 0.570 nan 8.230 nan 0.000 0.418 45 I N 5.306 125.884 120.570 0.014 0.000 2.382 45 I HA 0.714 4.884 4.170 -0.000 0.000 0.286 45 I C -0.309 175.810 176.117 0.003 0.000 1.002 45 I CA -0.305 61.013 61.300 0.030 0.000 1.135 45 I CB 1.630 39.600 38.000 -0.050 0.000 1.288 45 I HN 0.737 nan 8.210 nan 0.000 0.448 46 A N 6.112 128.956 122.820 0.039 0.000 2.374 46 A HA 0.659 4.979 4.320 -0.000 0.000 0.305 46 A C -0.686 176.880 177.584 -0.030 0.000 1.053 46 A CA -0.605 51.422 52.037 -0.017 0.000 0.726 46 A CB 1.201 20.172 19.000 -0.050 0.000 1.229 46 A HN 0.676 nan 8.150 nan 0.000 0.431 47 Q N 0.558 120.345 119.800 -0.022 0.000 2.260 47 Q HA 0.474 4.814 4.340 -0.000 0.000 0.238 47 Q C -1.136 174.779 176.000 -0.141 0.000 0.948 47 Q CA -0.269 55.530 55.803 -0.006 0.000 0.895 47 Q CB 0.992 29.776 28.738 0.076 0.000 1.218 47 Q HN 0.653 nan 8.270 nan 0.000 0.470 48 F N 0.806 120.818 119.950 0.102 0.000 2.429 48 F HA 0.222 4.749 4.527 -0.000 0.000 0.348 48 F C 1.008 176.854 175.800 0.077 0.000 1.109 48 F CA 0.103 58.153 58.000 0.083 0.000 1.232 48 F CB 0.966 40.001 39.000 0.058 0.000 1.157 48 F HN 0.505 nan 8.300 nan 0.000 0.564 49 T N -2.006 112.710 114.554 0.270 0.000 2.696 49 T HA 0.253 4.603 4.350 -0.000 0.000 0.291 49 T C 0.760 175.523 174.700 0.104 0.000 1.095 49 T CA -0.695 61.505 62.100 0.166 0.000 1.026 49 T CB 1.261 70.223 68.868 0.157 0.000 1.390 49 T HN 0.630 nan 8.240 nan 0.000 0.513 50 E N -0.280 119.943 120.200 0.039 0.000 2.160 50 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 50 E C 1.247 177.658 176.600 -0.316 0.000 0.991 50 E CA 1.701 58.020 56.400 -0.135 0.000 0.810 50 E CB -0.184 29.404 29.700 -0.187 0.000 0.742 50 E HN 0.746 nan 8.360 nan 0.000 0.466 51 H N -1.530 117.540 119.070 -0.001 0.000 2.595 51 H HA 0.221 4.777 4.556 -0.000 0.000 0.265 51 H C -0.292 175.049 175.328 0.022 0.000 0.953 51 H CA 0.768 56.771 56.048 -0.076 0.000 1.197 51 H CB 1.025 30.642 29.762 -0.240 0.000 1.438 51 H HN -0.110 nan 8.280 nan 0.000 0.531 52 T N 0.073 114.771 114.554 0.240 0.000 2.833 52 T HA 0.233 4.583 4.350 -0.000 0.000 0.297 52 T C 0.467 175.383 174.700 0.360 0.000 1.015 52 T CA -0.435 61.880 62.100 0.359 0.000 0.963 52 T CB 1.270 70.370 68.868 0.388 0.000 0.955 52 T HN 0.299 nan 8.240 nan 0.000 0.449 53 S N 1.014 116.896 115.700 0.303 0.000 2.603 53 S HA 0.666 5.136 4.470 -0.000 0.000 0.232 53 S C 0.428 175.162 174.600 0.222 0.000 1.016 53 S CA -0.358 57.973 58.200 0.218 0.000 0.976 53 S CB 0.502 63.743 63.200 0.068 0.000 0.921 53 S HN 0.866 nan 8.310 nan 0.000 0.516 54 A N 0.814 123.849 122.820 0.358 0.000 2.589 54 A HA 0.779 5.099 4.320 -0.000 0.000 0.296 54 A C -1.488 176.274 177.584 0.297 0.000 1.062 54 A CA -0.721 51.524 52.037 0.347 0.000 0.686 54 A CB 1.006 20.110 19.000 0.173 0.000 1.282 54 A HN 0.371 nan 8.150 nan 0.000 0.404 55 I N 1.031 121.750 120.570 0.248 0.000 2.533 55 I HA 0.479 4.649 4.170 -0.000 0.000 0.290 55 I C -0.306 175.854 176.117 0.072 0.000 1.056 55 I CA -0.515 60.846 61.300 0.101 0.000 1.057 55 I CB 2.414 40.410 38.000 -0.007 0.000 1.240 55 I HN 0.704 nan 8.210 nan 0.000 0.423 56 K N 5.132 125.551 120.400 0.032 0.000 2.270 56 K HA 0.736 5.056 4.320 -0.000 0.000 0.255 56 K C -1.633 174.958 176.600 -0.015 0.000 0.936 56 K CA -0.548 55.745 56.287 0.012 0.000 0.809 56 K CB 2.015 34.516 32.500 0.002 0.000 1.131 56 K HN 0.382 nan 8.250 nan 0.000 0.427 57 V N 4.767 124.673 119.914 -0.014 0.000 2.409 57 V HA 0.487 4.607 4.120 -0.000 0.000 0.291 57 V C -0.376 175.702 176.094 -0.027 0.000 1.020 57 V CA -0.799 61.488 62.300 -0.022 0.000 0.848 57 V CB 1.375 33.191 31.823 -0.012 0.000 0.990 57 V HN 0.755 nan 8.190 nan 0.000 0.430 58 R N 2.861 123.337 120.500 -0.040 0.000 2.562 58 R HA 0.771 5.111 4.340 -0.000 0.000 0.298 58 R C 0.269 176.549 176.300 -0.032 0.000 0.961 58 R CA -0.028 56.047 56.100 -0.041 0.000 0.881 58 R CB 2.052 32.315 30.300 -0.062 0.000 1.159 58 R HN 1.113 nan 8.270 nan 0.000 0.450 59 G N 1.887 110.673 108.800 -0.022 0.000 2.603 59 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.686 59 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.686 59 G C -1.157 173.742 174.900 -0.002 0.000 1.286 59 G CA -0.935 44.157 45.100 -0.014 0.000 0.871 59 G HN 0.510 nan 8.290 nan 0.000 0.568 60 K N 0.380 120.784 120.400 0.006 0.000 2.338 60 K HA 0.591 4.911 4.320 -0.000 0.000 0.290 60 K C 0.382 177.002 176.600 0.033 0.000 1.069 60 K CA 0.494 56.792 56.287 0.019 0.000 0.941 60 K CB 0.061 32.572 32.500 0.019 0.000 1.023 60 K HN 1.414 nan 8.250 nan 0.000 0.477 61 A N 4.172 127.020 122.820 0.046 0.000 2.556 61 A HA 0.376 4.696 4.320 -0.000 0.000 0.294 61 A C -2.147 175.512 177.584 0.125 0.000 1.091 61 A CA -0.716 51.365 52.037 0.073 0.000 0.704 61 A CB 0.872 19.899 19.000 0.045 0.000 1.300 61 A HN 0.705 nan 8.150 nan 0.000 0.406 62 Y N 0.986 121.287 120.300 0.002 0.000 2.331 62 Y HA 0.704 5.255 4.550 0.000 0.000 0.338 62 Y C -0.703 175.201 175.900 0.006 0.000 0.976 62 Y CA -0.473 57.630 58.100 0.004 0.000 1.137 62 Y CB 0.974 39.437 38.460 0.006 0.000 1.172 62 Y HN 0.530 nan 8.280 nan 0.000 0.478 63 I N 5.949 126.402 120.570 -0.196 0.000 2.433 63 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 63 I C -0.989 175.012 176.117 -0.194 0.000 1.001 63 I CA -0.747 60.482 61.300 -0.117 0.000 1.119 63 I CB 1.986 39.935 38.000 -0.084 0.000 1.289 63 I HN 0.509 nan 8.210 nan 0.000 0.438 64 Q N 4.429 124.178 119.800 -0.084 0.000 2.333 64 Q HA 0.611 4.951 4.340 -0.000 0.000 0.267 64 Q C -0.470 175.463 176.000 -0.113 0.000 1.012 64 Q CA -0.763 54.987 55.803 -0.089 0.000 0.824 64 Q CB 2.689 31.423 28.738 -0.007 0.000 1.290 64 Q HN 0.780 nan 8.270 nan 0.000 0.449 65 T N -2.315 112.150 114.554 -0.148 0.000 2.742 65 T HA 0.384 4.734 4.350 -0.000 0.000 0.282 65 T C 0.604 175.149 174.700 -0.258 0.000 1.025 65 T CA -0.861 61.096 62.100 -0.238 0.000 1.020 65 T CB 1.375 70.108 68.868 -0.225 0.000 1.317 65 T HN 0.616 nan 8.240 nan 0.000 0.538 66 R N -0.634 119.643 120.500 -0.372 0.000 2.193 66 R HA -0.080 4.260 4.340 -0.000 0.000 0.229 66 R C 1.459 177.672 176.300 -0.146 0.000 1.110 66 R CA 1.283 57.209 56.100 -0.290 0.000 0.988 66 R CB -0.356 29.742 30.300 -0.337 0.000 0.871 66 R HN 0.637 nan 8.270 nan 0.000 0.458 67 H N -1.245 117.787 119.070 -0.063 0.000 2.539 67 H HA 0.297 4.853 4.556 0.000 0.000 0.267 67 H C 1.038 176.337 175.328 -0.049 0.000 0.982 67 H CA 0.801 56.821 56.048 -0.047 0.000 1.146 67 H CB 0.528 30.267 29.762 -0.038 0.000 1.382 67 H HN 0.451 nan 8.280 nan 0.000 0.577 68 G N -0.367 108.443 108.800 0.016 0.000 2.318 68 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.367 68 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.367 68 G C -1.331 173.528 174.900 -0.068 0.000 1.260 68 G CA -0.398 44.694 45.100 -0.014 0.000 1.055 68 G HN 0.114 nan 8.290 nan 0.000 0.484 69 V N 0.520 120.374 119.914 -0.100 0.000 2.539 69 V HA 0.779 4.899 4.120 -0.000 0.000 0.292 69 V C 0.240 176.215 176.094 -0.199 0.000 1.045 69 V CA -0.092 62.074 62.300 -0.223 0.000 0.945 69 V CB 1.339 32.989 31.823 -0.288 0.000 0.993 69 V HN 0.998 nan 8.190 nan 0.000 0.464 70 I N 3.086 123.506 120.570 -0.250 0.000 2.994 70 I HA 0.558 4.728 4.170 -0.000 0.000 0.306 70 I C -0.821 175.179 176.117 -0.196 0.000 1.195 70 I CA -0.151 61.051 61.300 -0.163 0.000 1.001 70 I CB 2.621 40.569 38.000 -0.085 0.000 1.244 70 I HN 0.703 nan 8.210 nan 0.000 0.437 71 E N 3.304 123.439 120.200 -0.108 0.000 2.210 71 E HA 0.522 4.872 4.350 -0.000 0.000 0.266 71 E C -1.180 175.408 176.600 -0.021 0.000 0.883 71 E CA -0.778 55.587 56.400 -0.058 0.000 0.761 71 E CB 1.751 31.449 29.700 -0.003 0.000 1.156 71 E HN 0.619 nan 8.360 nan 0.000 0.412 72 S N 2.274 117.970 115.700 -0.006 0.000 2.616 72 S HA 0.485 4.955 4.470 -0.000 0.000 0.277 72 S C -0.152 174.454 174.600 0.009 0.000 1.234 72 S CA -0.859 57.340 58.200 -0.001 0.000 1.028 72 S CB 1.421 64.620 63.200 -0.003 0.000 0.988 72 S HN 0.445 nan 8.310 nan 0.000 0.522 73 E N -0.173 120.029 120.200 0.004 0.000 2.266 73 E HA 0.597 4.947 4.350 -0.000 0.000 0.268 73 E C 0.041 176.641 176.600 -0.000 0.000 0.879 73 E CA -0.882 55.521 56.400 0.006 0.000 0.762 73 E CB 1.941 31.645 29.700 0.006 0.000 1.199 73 E HN 0.818 nan 8.360 nan 0.000 0.422 74 G N 1.562 110.362 108.800 -0.001 0.000 2.528 74 G HA2 0.258 4.218 3.960 -0.000 0.000 0.289 74 G HA3 0.258 4.218 3.960 -0.000 0.000 0.289 74 G C -0.249 174.646 174.900 -0.007 0.000 1.192 74 G CA -0.637 44.459 45.100 -0.007 0.000 0.921 74 G HN 0.375 nan 8.290 nan 0.000 0.512 75 K N 0.000 120.393 120.400 -0.011 0.000 2.780 75 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 75 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 75 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 75 K HN 0.000 nan 8.250 nan 0.000 0.543