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 3dfe_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKRANKLVIV TEKVLLKKVA KIIEEAGATG YTVVDTGGXX XXXXXXXXXX DATA SEQUENCE XXXXXXSNVK FEVLTENREX AEKIADQVAI KFFTDYAGII YICEAEVLYG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.566 174.600 -0.057 0.000 1.055 2 S CA 0.000 58.146 58.200 -0.091 0.000 1.107 2 S CB 0.000 63.145 63.200 -0.092 0.000 0.593 3 K N 1.262 121.630 120.400 -0.053 0.000 2.206 3 K HA 0.878 5.199 4.320 0.000 0.000 0.264 3 K C 0.079 176.667 176.600 -0.020 0.000 0.967 3 K CA -0.138 56.130 56.287 -0.032 0.000 0.844 3 K CB 0.760 33.243 32.500 -0.028 0.000 1.099 3 K HN 1.270 nan 8.250 nan 0.000 0.441 4 R N 0.602 121.095 120.500 -0.012 0.000 2.347 4 R HA 0.749 5.089 4.340 0.000 0.000 0.304 4 R C 0.399 176.700 176.300 0.001 0.000 1.072 4 R CA 0.237 56.335 56.100 -0.004 0.000 0.980 4 R CB 0.063 30.363 30.300 -0.001 0.000 0.986 4 R HN 1.872 nan 8.270 nan 0.000 0.448 5 A N 1.935 124.759 122.820 0.006 0.000 2.527 5 A HA 0.694 5.014 4.320 0.000 0.000 0.293 5 A C -0.872 176.721 177.584 0.015 0.000 1.117 5 A CA -0.902 51.141 52.037 0.009 0.000 0.723 5 A CB 1.543 20.549 19.000 0.010 0.000 1.313 5 A HN 0.773 nan 8.150 nan 0.000 0.411 6 N N 1.313 120.022 118.700 0.015 0.000 2.426 6 N HA 0.188 4.928 4.740 0.000 0.000 0.257 6 N C -1.009 174.511 175.510 0.017 0.000 1.002 6 N CA -0.174 52.887 53.050 0.018 0.000 0.942 6 N CB 1.510 40.004 38.487 0.013 0.000 1.112 6 N HN 0.562 nan 8.380 nan 0.000 0.499 7 K N 3.973 124.386 120.400 0.022 0.000 2.257 7 K HA 0.153 4.474 4.320 0.000 0.000 0.270 7 K C -0.617 175.974 176.600 -0.016 0.000 1.098 7 K CA -0.618 55.678 56.287 0.015 0.000 0.943 7 K CB 0.248 32.766 32.500 0.030 0.000 1.316 7 K HN 0.338 nan 8.250 nan 0.000 0.447 8 L N 5.286 126.491 121.223 -0.030 0.000 2.319 8 L HA 0.242 4.582 4.340 0.000 0.000 0.280 8 L C -1.133 175.659 176.870 -0.130 0.000 1.099 8 L CA -0.040 54.755 54.840 -0.075 0.000 0.828 8 L CB 1.257 43.288 42.059 -0.047 0.000 1.150 8 L HN 0.263 nan 8.230 nan 0.000 0.442 9 V N 6.824 126.550 119.914 -0.313 0.000 2.555 9 V HA 0.505 4.625 4.120 0.000 0.000 0.302 9 V C 0.002 175.922 176.094 -0.289 0.000 1.038 9 V CA -0.491 61.580 62.300 -0.381 0.000 0.887 9 V CB 1.633 32.959 31.823 -0.830 0.000 0.991 9 V HN 0.619 nan 8.190 nan 0.000 0.434 10 I N 4.548 125.088 120.570 -0.051 0.000 2.439 10 I HA 0.460 4.630 4.170 0.000 0.000 0.285 10 I C -0.859 175.358 176.117 0.167 0.000 1.021 10 I CA -0.679 60.666 61.300 0.076 0.000 1.091 10 I CB 2.084 40.132 38.000 0.080 0.000 1.242 10 I HN 0.288 nan 8.210 nan 0.000 0.439 11 V N 5.148 125.161 119.914 0.164 0.000 2.417 11 V HA 0.672 4.792 4.120 0.000 0.000 0.291 11 V C 0.041 176.219 176.094 0.141 0.000 1.024 11 V CA -0.190 62.199 62.300 0.147 0.000 0.861 11 V CB 1.647 33.547 31.823 0.128 0.000 0.985 11 V HN 0.852 nan 8.190 nan 0.000 0.436 12 T N 2.857 117.489 114.554 0.129 0.000 2.645 12 T HA 0.390 4.740 4.350 0.000 0.000 0.300 12 T C -0.988 173.747 174.700 0.059 0.000 1.210 12 T CA -0.633 61.523 62.100 0.093 0.000 1.034 12 T CB 1.704 70.667 68.868 0.157 0.000 1.537 12 T HN 0.687 nan 8.240 nan 0.000 0.492 13 E N 1.452 121.674 120.200 0.038 0.000 2.373 13 E HA 0.184 4.534 4.350 0.000 0.000 0.267 13 E C 0.680 177.280 176.600 -0.000 0.000 1.032 13 E CA -0.281 56.138 56.400 0.031 0.000 0.889 13 E CB 0.985 30.735 29.700 0.084 0.000 0.984 13 E HN 0.522 nan 8.360 nan 0.000 0.425 14 K N 2.028 122.431 120.400 0.006 0.000 2.152 14 K HA -0.183 4.137 4.320 0.000 0.000 0.206 14 K C 1.768 178.354 176.600 -0.024 0.000 1.048 14 K CA 1.394 57.678 56.287 -0.005 0.000 0.933 14 K CB -0.110 32.386 32.500 -0.007 0.000 0.721 14 K HN 0.514 nan 8.250 nan 0.000 0.447 15 V N -0.683 119.211 119.914 -0.033 0.000 2.568 15 V HA -0.179 3.941 4.120 0.000 0.000 0.253 15 V C 1.612 177.609 176.094 -0.161 0.000 1.072 15 V CA 1.480 63.746 62.300 -0.057 0.000 1.084 15 V CB -0.683 31.138 31.823 -0.003 0.000 0.676 15 V HN 0.215 nan 8.190 nan 0.000 0.469 16 L N -0.460 120.606 121.223 -0.262 0.000 2.629 16 L HA 0.244 4.585 4.340 0.000 0.000 0.230 16 L C 2.140 178.871 176.870 -0.233 0.000 1.151 16 L CA 0.210 54.786 54.840 -0.440 0.000 0.924 16 L CB -0.099 41.527 42.059 -0.723 0.000 1.137 16 L HN 0.337 nan 8.230 nan 0.000 0.457 17 L N 1.179 122.377 121.223 -0.042 0.000 1.971 17 L HA -0.322 4.018 4.340 0.000 0.000 0.215 17 L C 3.104 180.036 176.870 0.104 0.000 1.072 17 L CA 2.413 57.348 54.840 0.158 0.000 0.758 17 L CB -0.307 41.809 42.059 0.094 0.000 0.889 17 L HN 0.343 nan 8.230 nan 0.000 0.433 18 K N -0.279 120.126 120.400 0.009 0.000 2.057 18 K HA -0.186 4.134 4.320 0.000 0.000 0.207 18 K C 2.131 178.691 176.600 -0.068 0.000 1.049 18 K CA 1.999 58.285 56.287 -0.002 0.000 0.931 18 K CB -1.120 31.379 32.500 -0.002 0.000 0.714 18 K HN 0.348 nan 8.250 nan 0.000 0.440 19 K N -0.014 120.303 120.400 -0.138 0.000 2.026 19 K HA -0.039 4.281 4.320 0.000 0.000 0.208 19 K C 2.472 178.957 176.600 -0.192 0.000 1.048 19 K CA 1.335 57.536 56.287 -0.143 0.000 0.929 19 K CB -0.761 31.588 32.500 -0.252 0.000 0.713 19 K HN 0.397 nan 8.250 nan 0.000 0.439 20 V N 0.859 120.550 119.914 -0.372 0.000 2.453 20 V HA -0.135 3.985 4.120 0.000 0.000 0.247 20 V C 2.605 178.311 176.094 -0.646 0.000 1.048 20 V CA 1.742 63.712 62.300 -0.549 0.000 1.049 20 V CB -1.042 30.264 31.823 -0.863 0.000 0.672 20 V HN 0.507 nan 8.190 nan 0.000 0.457 21 A N 0.121 122.626 122.820 -0.525 0.000 1.908 21 A HA -0.266 4.054 4.320 0.000 0.000 0.218 21 A C 2.477 179.938 177.584 -0.205 0.000 1.181 21 A CA 2.440 54.227 52.037 -0.418 0.000 0.627 21 A CB -0.605 18.366 19.000 -0.049 0.000 0.818 21 A HN 0.378 nan 8.150 nan 0.000 0.445 22 K N -0.444 119.886 120.400 -0.116 0.000 2.063 22 K HA -0.077 4.243 4.320 0.000 0.000 0.208 22 K C 1.849 178.410 176.600 -0.066 0.000 1.048 22 K CA 1.593 57.852 56.287 -0.047 0.000 0.928 22 K CB -0.806 31.681 32.500 -0.022 0.000 0.713 22 K HN 0.641 nan 8.250 nan 0.000 0.442 23 I N -0.172 120.330 120.570 -0.113 0.000 2.315 23 I HA -0.152 4.019 4.170 0.000 0.000 0.248 23 I C 2.271 178.317 176.117 -0.118 0.000 1.117 23 I CA 1.228 62.466 61.300 -0.104 0.000 1.404 23 I CB -0.242 37.689 38.000 -0.115 0.000 1.071 23 I HN 0.178 nan 8.210 nan 0.000 0.419 24 I N 0.739 121.197 120.570 -0.187 0.000 2.099 24 I HA -0.311 3.859 4.170 0.000 0.000 0.239 24 I C 2.520 178.624 176.117 -0.022 0.000 1.066 24 I CA 1.693 62.907 61.300 -0.143 0.000 1.324 24 I CB -0.342 37.483 38.000 -0.291 0.000 1.037 24 I HN 0.231 nan 8.210 nan 0.000 0.401 25 E N 0.568 120.781 120.200 0.021 0.000 2.038 25 E HA -0.276 4.074 4.350 0.000 0.000 0.195 25 E C 2.051 178.667 176.600 0.026 0.000 1.000 25 E CA 1.556 57.998 56.400 0.070 0.000 0.803 25 E CB -0.198 29.558 29.700 0.094 0.000 0.750 25 E HN 0.513 nan 8.360 nan 0.000 0.448 26 E N 0.199 120.400 120.200 0.002 0.000 2.265 26 E HA -0.127 4.223 4.350 0.000 0.000 0.196 26 E C 1.829 178.421 176.600 -0.013 0.000 0.996 26 E CA 0.579 56.976 56.400 -0.006 0.000 0.832 26 E CB -0.027 29.664 29.700 -0.014 0.000 0.756 26 E HN 0.228 nan 8.360 nan 0.000 0.491 27 A N 0.390 123.198 122.820 -0.020 0.000 2.119 27 A HA 0.135 4.455 4.320 0.000 0.000 0.217 27 A C 1.782 179.361 177.584 -0.007 0.000 1.153 27 A CA 1.004 53.028 52.037 -0.022 0.000 0.692 27 A CB -0.208 18.771 19.000 -0.035 0.000 0.799 27 A HN 0.340 nan 8.150 nan 0.000 0.458 28 G N -2.143 106.660 108.800 0.006 0.000 2.134 28 G HA2 0.178 4.138 3.960 0.000 0.000 0.209 28 G HA3 0.178 4.138 3.960 0.000 0.000 0.209 28 G C 0.367 175.282 174.900 0.025 0.000 0.993 28 G CA 0.134 45.243 45.100 0.014 0.000 0.669 28 G HN 1.569 nan 8.290 nan 0.000 0.519 29 A N 0.318 123.160 122.820 0.037 0.000 2.565 29 A HA 0.525 4.845 4.320 0.000 0.000 0.237 29 A C 1.835 179.455 177.584 0.061 0.000 1.053 29 A CA 1.820 53.893 52.037 0.059 0.000 0.755 29 A CB 0.182 19.242 19.000 0.101 0.000 0.980 29 A HN 1.756 nan 8.150 nan 0.000 0.506 30 T N 0.410 114.994 114.554 0.050 0.000 2.985 30 T HA 0.419 4.769 4.350 0.000 0.000 0.266 30 T C 0.833 175.553 174.700 0.033 0.000 1.076 30 T CA 1.023 63.144 62.100 0.035 0.000 1.135 30 T CB -0.197 68.685 68.868 0.024 0.000 0.890 30 T HN 2.055 nan 8.240 nan 0.000 0.480 31 G N -0.156 108.680 108.800 0.061 0.000 2.489 31 G HA2 0.524 4.484 3.960 0.000 0.000 0.291 31 G HA3 0.524 4.484 3.960 0.000 0.000 0.291 31 G C -1.918 173.068 174.900 0.145 0.000 1.487 31 G CA -0.823 44.295 45.100 0.030 0.000 0.795 31 G HN 0.611 nan 8.290 nan 0.000 0.513 32 Y N -2.105 118.228 120.300 0.055 0.000 2.625 32 Y HA 0.854 5.404 4.550 0.000 0.000 0.338 32 Y C -0.291 175.640 175.900 0.053 0.000 1.123 32 Y CA -1.317 56.830 58.100 0.079 0.000 1.046 32 Y CB 1.356 39.920 38.460 0.173 0.000 1.299 32 Y HN 0.551 nan 8.280 nan 0.000 0.464 33 T N 2.056 116.767 114.554 0.260 0.000 2.888 33 T HA 0.627 4.977 4.350 0.000 0.000 0.284 33 T C -1.459 173.304 174.700 0.105 0.000 1.017 33 T CA -0.759 61.410 62.100 0.114 0.000 1.022 33 T CB 1.757 70.655 68.868 0.050 0.000 1.013 33 T HN 0.776 nan 8.240 nan 0.000 0.465 34 V N 3.139 123.037 119.914 -0.026 0.000 2.733 34 V HA 0.759 4.879 4.120 0.000 0.000 0.306 34 V C -1.400 174.578 176.094 -0.195 0.000 1.084 34 V CA -0.452 61.691 62.300 -0.262 0.000 0.905 34 V CB 1.700 33.234 31.823 -0.481 0.000 1.010 34 V HN 0.762 nan 8.190 nan 0.000 0.424 35 V N 4.322 124.110 119.914 -0.209 0.000 2.914 35 V HA 0.637 4.757 4.120 0.000 0.000 0.314 35 V C -0.863 175.161 176.094 -0.117 0.000 1.084 35 V CA -0.875 61.352 62.300 -0.121 0.000 0.963 35 V CB 2.271 34.052 31.823 -0.070 0.000 1.025 35 V HN 0.860 nan 8.190 nan 0.000 0.432 36 D N 2.065 122.419 120.400 -0.076 0.000 2.255 36 D HA 0.630 5.270 4.640 0.000 0.000 0.249 36 D C 0.147 176.425 176.300 -0.036 0.000 1.078 36 D CA 0.205 54.171 54.000 -0.057 0.000 0.896 36 D CB 1.651 42.426 40.800 -0.042 0.000 1.194 36 D HN 0.912 nan 8.370 nan 0.000 0.429 37 T N -1.812 112.727 114.554 -0.024 0.000 2.900 37 T HA 0.748 5.099 4.350 0.000 0.000 0.303 37 T C 0.238 174.937 174.700 -0.002 0.000 1.142 37 T CA -1.075 61.020 62.100 -0.008 0.000 1.007 37 T CB 1.761 70.629 68.868 0.001 0.000 1.156 37 T HN 0.236 nan 8.240 nan 0.000 0.490 38 G N -0.744 108.057 108.800 0.002 0.000 2.642 38 G HA2 0.865 4.825 3.960 0.000 0.000 0.291 38 G HA3 0.865 4.825 3.960 0.000 0.000 0.291 38 G C 0.059 174.963 174.900 0.007 0.000 1.345 38 G CA -0.566 44.536 45.100 0.003 0.000 1.043 38 G HN 1.527 nan 8.290 nan 0.000 0.528 59 N N 0.353 119.056 118.700 0.004 0.000 2.525 59 N HA 0.693 5.433 4.740 0.000 0.000 0.288 59 N C -1.247 174.256 175.510 -0.011 0.000 1.242 59 N CA -0.448 52.607 53.050 0.007 0.000 0.905 59 N CB 1.858 40.354 38.487 0.015 0.000 1.258 59 N HN 0.196 nan 8.380 nan 0.000 0.551 60 V N 0.151 120.062 119.914 -0.006 0.000 2.841 60 V HA 0.407 4.527 4.120 0.000 0.000 0.310 60 V C -1.148 174.913 176.094 -0.056 0.000 1.090 60 V CA -0.744 61.514 62.300 -0.071 0.000 0.930 60 V CB 2.108 33.865 31.823 -0.109 0.000 1.014 60 V HN 0.621 nan 8.190 nan 0.000 0.425 61 K N 5.427 125.742 120.400 -0.141 0.000 2.425 61 K HA 0.541 4.862 4.320 0.000 0.000 0.259 61 K C -1.639 174.854 176.600 -0.178 0.000 0.978 61 K CA -0.439 55.810 56.287 -0.064 0.000 0.883 61 K CB 0.949 33.442 32.500 -0.012 0.000 1.110 61 K HN 0.502 nan 8.250 nan 0.000 0.436 62 F N 2.447 122.377 119.950 -0.033 0.000 2.385 62 F HA 0.300 4.827 4.527 0.000 0.000 0.336 62 F C 0.271 176.052 175.800 -0.032 0.000 1.100 62 F CA -0.146 57.832 58.000 -0.036 0.000 1.116 62 F CB 1.430 40.359 39.000 -0.118 0.000 1.166 62 F HN 0.470 nan 8.300 nan 0.000 0.511 63 E N 1.530 121.821 120.200 0.152 0.000 2.248 63 E HA 0.672 5.023 4.350 0.000 0.000 0.267 63 E C -1.536 175.143 176.600 0.132 0.000 0.877 63 E CA -0.803 55.650 56.400 0.088 0.000 0.759 63 E CB 2.678 32.407 29.700 0.048 0.000 1.182 63 E HN 0.269 nan 8.360 nan 0.000 0.418 64 V N 3.502 123.468 119.914 0.087 0.000 2.567 64 V HA 0.266 4.386 4.120 0.000 0.000 0.298 64 V C -0.655 175.469 176.094 0.051 0.000 1.047 64 V CA -0.717 61.639 62.300 0.094 0.000 0.880 64 V CB 1.326 33.198 31.823 0.081 0.000 1.009 64 V HN 0.608 nan 8.190 nan 0.000 0.429 65 L N 5.279 126.534 121.223 0.053 0.000 2.295 65 L HA 0.464 4.804 4.340 0.000 0.000 0.288 65 L C 0.905 177.794 176.870 0.031 0.000 1.079 65 L CA 0.051 54.912 54.840 0.035 0.000 0.830 65 L CB 1.256 43.335 42.059 0.034 0.000 1.200 65 L HN 0.889 nan 8.230 nan 0.000 0.438 66 T N -1.684 112.882 114.554 0.021 0.000 2.927 66 T HA 0.282 4.632 4.350 0.000 0.000 0.281 66 T C 0.982 175.689 174.700 0.012 0.000 0.998 66 T CA -0.916 61.194 62.100 0.016 0.000 1.019 66 T CB 1.869 70.742 68.868 0.008 0.000 1.061 66 T HN 0.417 nan 8.240 nan 0.000 0.518 67 E N 2.020 122.226 120.200 0.010 0.000 2.001 67 E HA -0.020 4.330 4.350 0.000 0.000 0.195 67 E C 0.675 177.277 176.600 0.005 0.000 1.002 67 E CA 1.423 57.827 56.400 0.007 0.000 0.819 67 E CB -0.582 29.122 29.700 0.006 0.000 0.769 67 E HN 0.866 nan 8.360 nan 0.000 0.454 68 N N -0.639 118.063 118.700 0.003 0.000 2.545 68 N HA 0.215 4.955 4.740 0.000 0.000 0.289 68 N C 0.443 175.953 175.510 0.001 0.000 1.279 68 N CA -0.697 52.354 53.050 0.001 0.000 0.824 68 N CB 1.069 39.556 38.487 -0.000 0.000 1.395 68 N HN -0.231 nan 8.380 nan 0.000 0.526 69 R N 0.103 120.604 120.500 0.001 0.000 2.094 69 R HA -0.039 4.302 4.340 0.000 0.000 0.239 69 R C 0.386 176.684 176.300 -0.003 0.000 1.137 69 R CA 1.425 57.526 56.100 0.001 0.000 0.943 69 R CB -0.660 29.642 30.300 0.003 0.000 0.850 69 R HN 0.755 nan 8.270 nan 0.000 0.433 73 E N 0.888 121.074 120.200 -0.023 0.000 2.072 73 E HA -0.103 4.248 4.350 0.000 0.000 0.191 73 E C 2.375 178.950 176.600 -0.041 0.000 0.985 73 E CA 1.691 58.075 56.400 -0.027 0.000 0.801 73 E CB -0.209 29.481 29.700 -0.017 0.000 0.750 73 E HN 0.626 nan 8.360 nan 0.000 0.452 74 K N 1.436 121.812 120.400 -0.040 0.000 2.026 74 K HA -0.144 4.176 4.320 0.000 0.000 0.208 74 K C 1.869 178.428 176.600 -0.069 0.000 1.048 74 K CA 1.641 57.898 56.287 -0.050 0.000 0.929 74 K CB -1.158 31.318 32.500 -0.040 0.000 0.713 74 K HN 0.098 nan 8.250 nan 0.000 0.439 75 I N 0.623 121.150 120.570 -0.071 0.000 2.286 75 I HA -0.203 3.967 4.170 0.000 0.000 0.248 75 I C 3.009 179.052 176.117 -0.123 0.000 1.115 75 I CA 1.069 62.310 61.300 -0.098 0.000 1.392 75 I CB -0.357 37.583 38.000 -0.099 0.000 1.065 75 I HN 0.415 nan 8.210 nan 0.000 0.418 76 A N 0.862 123.619 122.820 -0.105 0.000 1.858 76 A HA -0.225 4.096 4.320 0.000 0.000 0.216 76 A C 1.959 179.449 177.584 -0.156 0.000 1.190 76 A CA 2.060 54.026 52.037 -0.119 0.000 0.617 76 A CB -0.613 18.349 19.000 -0.064 0.000 0.827 76 A HN 0.315 nan 8.150 nan 0.000 0.443 77 D N -0.300 120.031 120.400 -0.116 0.000 2.123 77 D HA -0.157 4.483 4.640 0.000 0.000 0.196 77 D C 2.241 178.448 176.300 -0.154 0.000 0.992 77 D CA 1.561 55.491 54.000 -0.117 0.000 0.833 77 D CB -0.416 40.337 40.800 -0.079 0.000 0.954 77 D HN 0.631 nan 8.370 nan 0.000 0.455 78 Q N 0.083 119.793 119.800 -0.150 0.000 2.046 78 Q HA -0.065 4.275 4.340 0.000 0.000 0.200 78 Q C 2.434 178.304 176.000 -0.216 0.000 0.975 78 Q CA 0.789 56.492 55.803 -0.167 0.000 0.836 78 Q CB 0.008 28.666 28.738 -0.132 0.000 0.896 78 Q HN 0.164 nan 8.270 nan 0.000 0.428 79 V N 1.219 121.006 119.914 -0.212 0.000 2.295 79 V HA -0.300 3.820 4.120 0.000 0.000 0.246 79 V C 2.295 178.123 176.094 -0.442 0.000 1.049 79 V CA 1.955 64.136 62.300 -0.200 0.000 1.024 79 V CB -1.045 30.625 31.823 -0.256 0.000 0.648 79 V HN 0.392 nan 8.190 nan 0.000 0.447 80 A N -0.138 122.295 122.820 -0.645 0.000 1.841 80 A HA -0.149 4.171 4.320 0.000 0.000 0.214 80 A C 2.225 179.627 177.584 -0.304 0.000 1.195 80 A CA 1.879 53.440 52.037 -0.793 0.000 0.611 80 A CB -0.568 18.159 19.000 -0.456 0.000 0.835 80 A HN 0.439 nan 8.150 nan 0.000 0.443 81 I N -0.054 120.385 120.570 -0.219 0.000 2.208 81 I HA -0.295 3.875 4.170 0.000 0.000 0.245 81 I C 3.106 179.110 176.117 -0.188 0.000 1.097 81 I CA 1.976 63.189 61.300 -0.145 0.000 1.363 81 I CB -0.400 37.522 38.000 -0.130 0.000 1.051 81 I HN 0.497 nan 8.210 nan 0.000 0.413 82 K N 0.312 120.507 120.400 -0.341 0.000 2.167 82 K HA -0.098 4.222 4.320 0.000 0.000 0.203 82 K C 1.457 177.666 176.600 -0.652 0.000 1.052 82 K CA 1.383 57.310 56.287 -0.599 0.000 0.956 82 K CB -0.600 31.346 32.500 -0.923 0.000 0.735 82 K HN 0.353 nan 8.250 nan 0.000 0.451 83 F N -2.280 117.699 119.950 0.050 0.000 2.778 83 F HA 0.354 4.881 4.527 0.000 0.000 0.314 83 F C 1.233 177.338 175.800 0.509 0.000 1.073 83 F CA -1.003 57.162 58.000 0.274 0.000 1.218 83 F CB 0.494 39.593 39.000 0.165 0.000 1.037 83 F HN -0.023 nan 8.300 nan 0.000 0.594 84 F N 1.246 121.346 119.950 0.249 0.000 2.699 84 F HA -0.035 4.492 4.527 0.000 0.000 0.298 84 F C 2.454 178.327 175.800 0.121 0.000 1.154 84 F CA 0.949 59.058 58.000 0.182 0.000 1.457 84 F CB -1.679 37.392 39.000 0.120 0.000 1.106 84 F HN 0.025 nan 8.300 nan 0.000 0.585 85 T N -4.443 110.274 114.554 0.273 0.000 3.043 85 T HA -0.025 4.325 4.350 0.000 0.000 0.263 85 T C 1.266 176.016 174.700 0.083 0.000 1.094 85 T CA 1.033 63.216 62.100 0.139 0.000 1.127 85 T CB 0.049 68.970 68.868 0.087 0.000 0.905 85 T HN 0.174 nan 8.240 nan 0.000 0.490 86 D N -0.724 119.741 120.400 0.108 0.000 2.479 86 D HA 0.178 4.818 4.640 0.000 0.000 0.221 86 D C -0.659 175.450 176.300 -0.319 0.000 1.104 86 D CA 0.163 54.088 54.000 -0.126 0.000 0.849 86 D CB 0.706 41.372 40.800 -0.223 0.000 1.072 86 D HN 0.407 nan 8.370 nan 0.000 0.502 87 Y N 0.731 121.110 120.300 0.132 0.000 2.499 87 Y HA 0.540 5.090 4.550 0.000 0.000 0.347 87 Y C 0.219 176.093 175.900 -0.044 0.000 0.987 87 Y CA -1.310 56.833 58.100 0.071 0.000 1.044 87 Y CB 1.496 40.028 38.460 0.120 0.000 1.245 87 Y HN -0.235 nan 8.280 nan 0.000 0.461 88 A N 1.313 124.163 122.820 0.050 0.000 2.407 88 A HA 0.740 5.060 4.320 0.000 0.000 0.248 88 A C 0.401 177.808 177.584 -0.294 0.000 1.082 88 A CA 0.635 52.593 52.037 -0.131 0.000 0.785 88 A CB -0.194 18.764 19.000 -0.069 0.000 1.020 88 A HN 1.111 nan 8.150 nan 0.000 0.489 89 G N -0.658 107.786 108.800 -0.593 0.000 2.411 89 G HA2 0.496 4.456 3.960 0.000 0.000 0.295 89 G HA3 0.496 4.456 3.960 0.000 0.000 0.295 89 G C -1.522 173.044 174.900 -0.557 0.000 1.542 89 G CA -0.263 44.429 45.100 -0.680 0.000 0.814 89 G HN 1.194 nan 8.290 nan 0.000 0.557 90 I N -0.059 120.476 120.570 -0.057 0.000 2.802 90 I HA 0.768 4.938 4.170 0.000 0.000 0.298 90 I C -1.381 174.921 176.117 0.307 0.000 1.176 90 I CA -1.507 59.886 61.300 0.155 0.000 1.025 90 I CB 2.186 40.270 38.000 0.141 0.000 1.243 90 I HN 0.467 nan 8.210 nan 0.000 0.424 91 I N 7.270 128.038 120.570 0.330 0.000 2.534 91 I HA 0.401 4.572 4.170 0.000 0.000 0.288 91 I C -1.502 174.751 176.117 0.227 0.000 1.077 91 I CA -0.537 60.885 61.300 0.203 0.000 1.051 91 I CB 1.921 40.022 38.000 0.168 0.000 1.234 91 I HN 0.515 nan 8.210 nan 0.000 0.425 92 Y N 4.744 125.094 120.300 0.083 0.000 2.644 92 Y HA 0.812 5.362 4.550 0.000 0.000 0.338 92 Y C -1.452 174.479 175.900 0.051 0.000 1.119 92 Y CA -1.371 56.765 58.100 0.060 0.000 1.060 92 Y CB 1.284 39.776 38.460 0.052 0.000 1.294 92 Y HN 0.276 nan 8.280 nan 0.000 0.472 93 I N 1.963 122.646 120.570 0.187 0.000 2.509 93 I HA 0.534 4.704 4.170 0.000 0.000 0.293 93 I C -1.105 175.123 176.117 0.185 0.000 1.020 93 I CA -0.693 60.668 61.300 0.102 0.000 1.088 93 I CB 1.776 39.817 38.000 0.068 0.000 1.267 93 I HN 0.709 nan 8.210 nan 0.000 0.430 94 C N 3.103 122.487 119.300 0.139 0.000 2.507 94 C HA 0.327 4.788 4.460 0.000 0.000 0.319 94 C C 0.260 175.295 174.990 0.075 0.000 1.208 94 C CA -0.720 58.377 59.018 0.131 0.000 1.619 94 C CB 1.734 29.570 27.740 0.159 0.000 2.230 94 C HN 0.664 nan 8.230 nan 0.000 0.492 95 E N 1.022 121.258 120.200 0.060 0.000 2.324 95 E HA 0.503 4.853 4.350 0.000 0.000 0.271 95 E C 0.110 176.732 176.600 0.037 0.000 1.028 95 E CA -0.187 56.238 56.400 0.040 0.000 0.890 95 E CB 1.271 30.990 29.700 0.032 0.000 1.004 95 E HN 0.902 nan 8.360 nan 0.000 0.431 96 A N 2.511 125.348 122.820 0.029 0.000 2.401 96 A HA 0.621 4.941 4.320 0.000 0.000 0.310 96 A C -0.401 177.192 177.584 0.015 0.000 1.075 96 A CA -0.794 51.258 52.037 0.026 0.000 0.746 96 A CB 1.455 20.472 19.000 0.029 0.000 1.277 96 A HN 0.659 nan 8.150 nan 0.000 0.425 97 E N 2.154 122.360 120.200 0.010 0.000 2.102 97 E HA 0.492 4.842 4.350 0.000 0.000 0.263 97 E C -1.297 175.298 176.600 -0.009 0.000 0.894 97 E CA -0.461 55.937 56.400 -0.003 0.000 0.746 97 E CB 1.106 30.802 29.700 -0.006 0.000 1.129 97 E HN 0.426 nan 8.360 nan 0.000 0.416 98 V N 6.208 126.112 119.914 -0.017 0.000 2.508 98 V HA 0.022 4.142 4.120 0.000 0.000 0.281 98 V C 0.790 176.839 176.094 -0.075 0.000 1.041 98 V CA -0.042 62.244 62.300 -0.022 0.000 1.016 98 V CB 0.977 32.794 31.823 -0.010 0.000 0.984 98 V HN 0.795 nan 8.190 nan 0.000 0.478 99 L N 4.776 125.944 121.223 -0.092 0.000 2.349 99 L HA 0.355 4.695 4.340 0.000 0.000 0.200 99 L C -0.023 176.519 176.870 -0.547 0.000 1.064 99 L CA 1.141 55.813 54.840 -0.279 0.000 0.821 99 L CB -0.173 41.790 42.059 -0.159 0.000 1.027 99 L HN 0.558 nan 8.230 nan 0.000 0.476 100 Y N -1.186 119.117 120.300 0.005 0.000 2.576 100 Y HA 0.624 5.174 4.550 0.000 0.000 0.346 100 Y C 0.729 176.630 175.900 0.003 0.000 1.018 100 Y CA -0.828 57.273 58.100 0.003 0.000 1.050 100 Y CB 1.515 39.975 38.460 0.002 0.000 1.280 100 Y HN 0.128 nan 8.280 nan 0.000 0.474 101 G N 0.000 108.900 108.800 0.167 0.000 5.446 101 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 101 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 101 G CA 0.000 45.153 45.100 0.089 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925