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 2hgi_1_R DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.281 177.300 -0.031 0.000 1.155 2 P CA 0.000 63.078 63.100 -0.038 0.000 0.800 2 P CB 0.000 31.672 31.700 -0.047 0.000 0.726 3 I N -0.595 119.957 120.570 -0.031 0.000 2.894 3 I HA 0.007 4.177 4.170 -0.000 0.000 0.182 3 I C -0.022 176.079 176.117 -0.026 0.000 0.923 3 I CA 0.683 61.966 61.300 -0.028 0.000 2.645 3 I CB -1.873 36.111 38.000 -0.027 0.000 0.695 3 I HN 0.306 nan 8.210 nan 0.000 0.358 4 T N 5.256 119.794 114.554 -0.025 0.000 2.809 4 T HA 0.432 4.782 4.350 -0.000 0.000 0.284 4 T C 1.059 175.745 174.700 -0.023 0.000 0.992 4 T CA -1.219 60.867 62.100 -0.023 0.000 0.957 4 T CB 2.064 70.921 68.868 -0.020 0.000 0.942 4 T HN 0.543 nan 8.240 nan 0.000 0.439 5 K N 2.839 123.226 120.400 -0.021 0.000 1.974 5 K HA -0.293 4.027 4.320 -0.000 0.000 0.233 5 K C 2.146 178.734 176.600 -0.020 0.000 1.017 5 K CA 2.188 58.463 56.287 -0.020 0.000 1.030 5 K CB -0.927 31.563 32.500 -0.015 0.000 0.728 5 K HN 0.878 nan 8.250 nan 0.000 0.455 6 E N 2.306 122.497 120.200 -0.015 0.000 1.986 6 E HA -0.302 4.048 4.350 -0.000 0.000 0.229 6 E C 1.871 178.462 176.600 -0.014 0.000 0.997 6 E CA 2.324 58.716 56.400 -0.012 0.000 0.894 6 E CB -1.084 28.610 29.700 -0.009 0.000 0.813 6 E HN 0.637 nan 8.360 nan 0.000 0.549 7 E N 1.729 121.921 120.200 -0.013 0.000 2.200 7 E HA -0.343 4.007 4.350 -0.000 0.000 0.211 7 E C 2.311 178.897 176.600 -0.024 0.000 1.048 7 E CA 2.098 58.491 56.400 -0.013 0.000 0.851 7 E CB -0.539 29.154 29.700 -0.012 0.000 0.747 7 E HN 0.492 nan 8.360 nan 0.000 0.462 8 K N 0.757 121.138 120.400 -0.032 0.000 1.988 8 K HA -0.318 4.002 4.320 -0.000 0.000 0.221 8 K C 2.402 178.970 176.600 -0.054 0.000 1.053 8 K CA 2.058 58.314 56.287 -0.051 0.000 0.959 8 K CB -0.143 32.328 32.500 -0.047 0.000 0.728 8 K HN 0.073 nan 8.250 nan 0.000 0.447 9 Q N 1.004 120.781 119.800 -0.037 0.000 2.012 9 Q HA -0.257 4.083 4.340 -0.000 0.000 0.211 9 Q C 2.087 178.074 176.000 -0.022 0.000 1.009 9 Q CA 2.713 58.498 55.803 -0.030 0.000 0.866 9 Q CB -0.592 28.136 28.738 -0.016 0.000 0.945 9 Q HN 0.604 nan 8.270 nan 0.000 0.414 10 K N -0.196 120.199 120.400 -0.009 0.000 2.077 10 K HA -0.177 4.143 4.320 -0.000 0.000 0.213 10 K C 1.967 178.580 176.600 0.021 0.000 1.051 10 K CA 2.237 58.529 56.287 0.008 0.000 0.929 10 K CB -1.013 31.493 32.500 0.011 0.000 0.715 10 K HN 0.061 nan 8.250 nan 0.000 0.451 11 V N 1.560 121.476 119.914 0.002 0.000 2.407 11 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 11 V C 2.411 178.498 176.094 -0.012 0.000 1.055 11 V CA 1.664 63.978 62.300 0.024 0.000 1.049 11 V CB -0.583 31.204 31.823 -0.059 0.000 0.662 11 V HN 0.345 nan 8.190 nan 0.000 0.455 12 I N -0.124 120.391 120.570 -0.091 0.000 2.300 12 I HA -0.308 3.862 4.170 -0.000 0.000 0.252 12 I C 2.766 178.885 176.117 0.003 0.000 1.119 12 I CA 1.460 62.703 61.300 -0.097 0.000 1.384 12 I CB -0.356 37.597 38.000 -0.078 0.000 1.062 12 I HN 0.436 nan 8.210 nan 0.000 0.426 13 Q N 0.482 120.300 119.800 0.030 0.000 1.965 13 Q HA -0.227 4.113 4.340 -0.000 0.000 0.200 13 Q C 2.036 178.092 176.000 0.094 0.000 0.981 13 Q CA 1.430 57.259 55.803 0.043 0.000 0.834 13 Q CB -0.463 28.295 28.738 0.032 0.000 0.900 13 Q HN 0.423 nan 8.270 nan 0.000 0.426 14 E N 0.001 120.291 120.200 0.150 0.000 2.172 14 E HA -0.221 4.129 4.350 -0.000 0.000 0.213 14 E C 1.734 178.405 176.600 0.118 0.000 1.051 14 E CA 1.934 58.429 56.400 0.158 0.000 0.860 14 E CB -0.207 29.651 29.700 0.263 0.000 0.755 14 E HN 0.221 nan 8.360 nan 0.000 0.462 15 F N -0.037 119.871 119.950 -0.070 0.000 2.094 15 F HA 0.196 4.723 4.527 -0.000 0.000 0.291 15 F C 1.322 177.035 175.800 -0.146 0.000 1.109 15 F CA 0.524 58.469 58.000 -0.092 0.000 1.221 15 F CB -1.056 37.893 39.000 -0.084 0.000 1.014 15 F HN -0.129 nan 8.300 nan 0.000 0.473 16 A N 2.208 125.061 122.820 0.055 0.000 2.522 16 A HA -0.118 4.202 4.320 -0.000 0.000 0.285 16 A C 1.665 179.093 177.584 -0.260 0.000 1.222 16 A CA 0.083 52.018 52.037 -0.170 0.000 0.931 16 A CB -0.546 18.382 19.000 -0.120 0.000 1.003 16 A HN 0.386 nan 8.150 nan 0.000 0.560 17 R N 1.307 121.581 120.500 -0.377 0.000 2.115 17 R HA -0.188 4.152 4.340 -0.000 0.000 0.239 17 R C 0.223 176.415 176.300 -0.179 0.000 1.133 17 R CA 1.843 57.789 56.100 -0.257 0.000 0.935 17 R CB -0.444 29.739 30.300 -0.195 0.000 0.853 17 R HN 0.872 nan 8.270 nan 0.000 0.433 18 F N -0.719 119.247 119.950 0.026 0.000 2.404 18 F HA 0.425 4.952 4.527 -0.000 0.000 0.354 18 F C -2.132 173.683 175.800 0.025 0.000 1.122 18 F CA -3.884 54.129 58.000 0.021 0.000 1.080 18 F CB 0.629 39.640 39.000 0.019 0.000 1.131 18 F HN -0.247 nan 8.300 nan 0.000 0.471 19 P HA -0.086 nan 4.420 nan 0.000 0.243 19 P C 0.970 178.365 177.300 0.158 0.000 1.190 19 P CA 1.424 64.590 63.100 0.109 0.000 0.757 19 P CB -0.155 31.597 31.700 0.087 0.000 0.870 20 G N -1.125 107.872 108.800 0.329 0.000 3.993 20 G HA2 0.005 3.965 3.960 -0.000 0.000 0.294 20 G HA3 0.005 3.965 3.960 -0.000 0.000 0.294 20 G C -0.086 175.042 174.900 0.379 0.000 1.043 20 G CA -0.079 45.201 45.100 0.300 0.000 0.839 20 G HN 0.070 nan 8.290 nan 0.000 0.516 21 D N 1.446 121.953 120.400 0.179 0.000 3.057 21 D HA 0.057 4.697 4.640 -0.000 0.000 0.246 21 D C 2.163 178.473 176.300 0.016 0.000 1.238 21 D CA 0.146 54.149 54.000 0.005 0.000 0.949 21 D CB 0.061 40.576 40.800 -0.474 0.000 1.086 21 D HN 0.161 nan 8.370 nan 0.000 0.487 22 T N -1.962 112.632 114.554 0.067 0.000 2.977 22 T HA 0.067 4.417 4.350 -0.000 0.000 0.271 22 T C 1.035 175.746 174.700 0.018 0.000 1.105 22 T CA 0.416 62.536 62.100 0.033 0.000 1.116 22 T CB 0.090 68.981 68.868 0.040 0.000 0.878 22 T HN 0.243 nan 8.240 nan 0.000 0.509 23 G N -0.519 108.301 108.800 0.033 0.000 2.513 23 G HA2 0.498 4.458 3.960 -0.000 0.000 0.282 23 G HA3 0.498 4.458 3.960 -0.000 0.000 0.282 23 G C -1.283 173.640 174.900 0.039 0.000 1.397 23 G CA -0.198 44.916 45.100 0.023 0.000 1.291 23 G HN 0.444 nan 8.290 nan 0.000 0.596 24 S N 0.809 116.519 115.700 0.018 0.000 2.597 24 S HA 0.519 4.989 4.470 -0.000 0.000 0.274 24 S C 1.532 176.145 174.600 0.022 0.000 1.132 24 S CA 0.412 58.633 58.200 0.035 0.000 0.835 24 S CB 0.733 63.948 63.200 0.025 0.000 1.092 24 S HN 0.755 nan 8.310 nan 0.000 0.457 25 T N 2.577 117.160 114.554 0.048 0.000 2.701 25 T HA -0.215 4.135 4.350 -0.000 0.000 0.265 25 T C 1.362 176.076 174.700 0.023 0.000 1.032 25 T CA 2.432 64.557 62.100 0.040 0.000 1.158 25 T CB -0.659 68.244 68.868 0.059 0.000 0.854 25 T HN 0.677 nan 8.240 nan 0.000 0.463 26 E N 0.728 120.950 120.200 0.036 0.000 2.058 26 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 26 E C 2.511 179.141 176.600 0.050 0.000 0.997 26 E CA 0.860 57.329 56.400 0.116 0.000 0.801 26 E CB -1.115 28.647 29.700 0.102 0.000 0.746 26 E HN 0.473 nan 8.360 nan 0.000 0.450 27 V N 1.770 121.670 119.914 -0.023 0.000 2.270 27 V HA -0.259 3.861 4.120 -0.000 0.000 0.245 27 V C 2.305 178.336 176.094 -0.105 0.000 1.043 27 V CA 1.698 63.940 62.300 -0.096 0.000 1.014 27 V CB -0.819 30.966 31.823 -0.063 0.000 0.645 27 V HN 0.179 nan 8.190 nan 0.000 0.447 28 Q N 0.421 120.188 119.800 -0.054 0.000 1.998 28 Q HA -0.212 4.128 4.340 -0.000 0.000 0.209 28 Q C 2.399 178.357 176.000 -0.070 0.000 1.002 28 Q CA 2.092 57.866 55.803 -0.047 0.000 0.858 28 Q CB -1.394 27.332 28.738 -0.018 0.000 0.932 28 Q HN 0.515 nan 8.270 nan 0.000 0.416 29 V N 1.898 121.778 119.914 -0.057 0.000 2.225 29 V HA -0.387 3.733 4.120 -0.000 0.000 0.252 29 V C 2.522 178.544 176.094 -0.120 0.000 1.055 29 V CA 2.663 64.931 62.300 -0.054 0.000 1.032 29 V CB -1.476 30.352 31.823 0.007 0.000 0.655 29 V HN 0.543 nan 8.190 nan 0.000 0.458 30 A N -0.569 122.090 122.820 -0.269 0.000 1.909 30 A HA -0.282 4.038 4.320 -0.000 0.000 0.221 30 A C 2.077 179.492 177.584 -0.281 0.000 1.223 30 A CA 2.677 54.407 52.037 -0.511 0.000 0.658 30 A CB -0.816 17.534 19.000 -1.084 0.000 0.831 30 A HN 0.437 nan 8.150 nan 0.000 0.462 31 L N -0.415 120.677 121.223 -0.219 0.000 1.944 31 L HA -0.211 4.129 4.340 -0.000 0.000 0.218 31 L C 2.646 179.463 176.870 -0.087 0.000 1.075 31 L CA 1.707 56.466 54.840 -0.136 0.000 0.767 31 L CB -1.153 40.843 42.059 -0.105 0.000 0.890 31 L HN 0.365 nan 8.230 nan 0.000 0.434 32 L N -0.997 120.185 121.223 -0.068 0.000 1.990 32 L HA -0.258 4.082 4.340 -0.000 0.000 0.213 32 L C 2.427 179.276 176.870 -0.035 0.000 1.072 32 L CA 2.395 57.211 54.840 -0.040 0.000 0.755 32 L CB -1.962 40.078 42.059 -0.031 0.000 0.889 32 L HN 0.443 nan 8.230 nan 0.000 0.432 33 T N 1.302 115.830 114.554 -0.043 0.000 2.569 33 T HA -0.219 4.131 4.350 -0.000 0.000 0.263 33 T C 1.912 176.595 174.700 -0.028 0.000 1.074 33 T CA 1.648 63.733 62.100 -0.026 0.000 1.176 33 T CB -1.034 67.822 68.868 -0.020 0.000 0.863 33 T HN 0.350 nan 8.240 nan 0.000 0.410 34 L N 1.796 122.988 121.223 -0.051 0.000 2.040 34 L HA -0.320 4.020 4.340 -0.000 0.000 0.228 34 L C 2.393 179.248 176.870 -0.025 0.000 1.092 34 L CA 2.239 57.052 54.840 -0.045 0.000 0.805 34 L CB -1.033 40.980 42.059 -0.077 0.000 0.905 34 L HN 0.100 nan 8.230 nan 0.000 0.443 35 R N -0.014 120.469 120.500 -0.028 0.000 2.083 35 R HA -0.105 4.235 4.340 -0.000 0.000 0.237 35 R C 2.472 178.776 176.300 0.007 0.000 1.137 35 R CA 2.039 58.133 56.100 -0.010 0.000 0.951 35 R CB -0.882 29.411 30.300 -0.012 0.000 0.851 35 R HN 0.480 nan 8.270 nan 0.000 0.434 36 I N 1.445 122.016 120.570 0.003 0.000 2.068 36 I HA -0.403 3.767 4.170 -0.000 0.000 0.238 36 I C 2.114 178.241 176.117 0.016 0.000 1.046 36 I CA 1.608 62.915 61.300 0.012 0.000 1.306 36 I CB -0.286 37.718 38.000 0.006 0.000 1.023 36 I HN 0.291 nan 8.210 nan 0.000 0.399 37 N N 0.574 119.280 118.700 0.010 0.000 2.025 37 N HA -0.245 4.495 4.740 -0.000 0.000 0.194 37 N C 1.842 177.363 175.510 0.018 0.000 1.044 37 N CA 2.134 55.191 53.050 0.012 0.000 0.851 37 N CB -0.364 38.128 38.487 0.009 0.000 1.036 37 N HN 0.501 nan 8.380 nan 0.000 0.422 38 R N 1.794 122.304 120.500 0.018 0.000 2.066 38 R HA -0.005 4.335 4.340 -0.000 0.000 0.232 38 R C 2.623 178.958 176.300 0.059 0.000 1.131 38 R CA 1.004 57.120 56.100 0.027 0.000 0.955 38 R CB -1.060 29.248 30.300 0.014 0.000 0.851 38 R HN 0.288 nan 8.270 nan 0.000 0.432 39 L N 0.265 121.529 121.223 0.069 0.000 2.083 39 L HA -0.008 4.332 4.340 -0.000 0.000 0.209 39 L C 1.815 178.758 176.870 0.122 0.000 1.083 39 L CA 1.831 56.757 54.840 0.143 0.000 0.752 39 L CB -0.589 41.541 42.059 0.118 0.000 0.899 39 L HN 0.111 nan 8.230 nan 0.000 0.433 40 S N 1.080 116.802 115.700 0.037 0.000 2.343 40 S HA -0.211 4.259 4.470 -0.000 0.000 0.219 40 S C 1.659 176.224 174.600 -0.059 0.000 1.033 40 S CA 1.582 59.765 58.200 -0.029 0.000 1.014 40 S CB -0.414 62.786 63.200 -0.000 0.000 0.915 40 S HN 0.742 nan 8.310 nan 0.000 0.435 41 E N 2.520 122.717 120.200 -0.004 0.000 2.108 41 E HA -0.329 4.021 4.350 -0.000 0.000 0.203 41 E C 1.695 178.301 176.600 0.009 0.000 1.022 41 E CA 2.512 58.913 56.400 0.001 0.000 0.823 41 E CB -1.121 28.591 29.700 0.020 0.000 0.744 41 E HN 0.763 nan 8.360 nan 0.000 0.456 42 H N 0.967 120.028 119.070 -0.014 0.000 2.255 42 H HA -0.195 4.361 4.556 -0.000 0.000 0.290 42 H C 2.158 177.486 175.328 0.000 0.000 1.087 42 H CA 2.451 58.482 56.048 -0.028 0.000 1.213 42 H CB -1.019 28.714 29.762 -0.049 0.000 1.349 42 H HN 0.274 nan 8.280 nan 0.000 0.487 43 L N 0.075 120.723 121.223 -0.958 0.000 2.040 43 L HA -0.369 3.971 4.340 -0.000 0.000 0.228 43 L C 2.805 179.513 176.870 -0.270 0.000 1.092 43 L CA 2.488 56.865 54.840 -0.772 0.000 0.805 43 L CB -0.564 41.220 42.059 -0.458 0.000 0.905 43 L HN 0.395 nan 8.230 nan 0.000 0.443 44 K N -0.920 119.379 120.400 -0.169 0.000 2.077 44 K HA -0.204 4.116 4.320 -0.000 0.000 0.213 44 K C 0.992 177.581 176.600 -0.019 0.000 1.051 44 K CA 1.368 57.607 56.287 -0.081 0.000 0.929 44 K CB -0.221 32.250 32.500 -0.048 0.000 0.715 44 K HN 0.150 nan 8.250 nan 0.000 0.451 45 V N 0.869 120.802 119.914 0.033 0.000 2.443 45 V HA 0.041 4.161 4.120 -0.000 0.000 0.326 45 V C -0.276 175.939 176.094 0.202 0.000 1.580 45 V CA 0.313 62.663 62.300 0.083 0.000 1.629 45 V CB -0.032 31.832 31.823 0.069 0.000 1.471 45 V HN 0.401 nan 8.190 nan 0.000 0.532 46 H N 0.252 119.315 119.070 -0.012 0.000 2.691 46 H HA 0.087 4.643 4.556 -0.000 0.000 0.182 46 H C 1.440 176.739 175.328 -0.049 0.000 1.040 46 H CA 0.185 56.240 56.048 0.011 0.000 0.836 46 H CB 0.165 29.990 29.762 0.106 0.000 0.842 46 H HN 0.312 nan 8.280 nan 0.000 0.574 47 K N -0.108 120.250 120.400 -0.071 0.000 4.812 47 K HA -0.299 4.021 4.320 -0.000 0.000 0.358 47 K C -0.165 176.299 176.600 -0.226 0.000 0.655 47 K CA 2.344 58.552 56.287 -0.132 0.000 1.499 47 K CB -0.723 31.739 32.500 -0.062 0.000 1.398 47 K HN 0.276 nan 8.250 nan 0.000 0.574 48 K N 0.249 120.452 120.400 -0.327 0.000 2.318 48 K HA 0.294 4.614 4.320 -0.000 0.000 0.249 48 K C -0.690 175.569 176.600 -0.568 0.000 0.942 48 K CA -0.136 55.853 56.287 -0.498 0.000 0.808 48 K CB 1.972 34.513 32.500 0.068 0.000 1.189 48 K HN 0.178 nan 8.250 nan 0.000 0.428 49 D N 0.028 120.005 120.400 -0.705 0.000 4.435 49 D HA -0.094 4.546 4.640 -0.000 0.000 0.099 49 D C 0.452 176.704 176.300 -0.081 0.000 0.404 49 D CA 0.094 53.994 54.000 -0.168 0.000 0.576 49 D CB -1.020 39.791 40.800 0.018 0.000 1.642 49 D HN 0.736 nan 8.370 nan 0.000 0.055 50 H N -0.110 119.074 119.070 0.190 0.000 2.414 50 H HA -0.222 4.334 4.556 -0.000 0.000 0.290 50 H C 1.133 176.566 175.328 0.175 0.000 1.125 50 H CA 2.249 58.414 56.048 0.195 0.000 1.207 50 H CB -0.440 29.381 29.762 0.098 0.000 1.356 50 H HN 0.500 nan 8.280 nan 0.000 0.494 51 H N 0.588 119.745 119.070 0.145 0.000 2.340 51 H HA -0.091 4.465 4.556 -0.000 0.000 0.294 51 H C 2.677 178.054 175.328 0.080 0.000 1.056 51 H CA 1.692 57.798 56.048 0.097 0.000 1.185 51 H CB -0.574 29.236 29.762 0.079 0.000 1.379 51 H HN 0.125 nan 8.280 nan 0.000 0.540 52 S N -0.577 115.267 115.700 0.240 0.000 2.402 52 S HA -0.271 4.199 4.470 -0.000 0.000 0.233 52 S C 1.897 176.587 174.600 0.150 0.000 1.030 52 S CA 1.372 59.669 58.200 0.162 0.000 1.003 52 S CB -0.489 62.811 63.200 0.166 0.000 0.813 52 S HN 0.552 nan 8.310 nan 0.000 0.477 53 H N 2.174 121.263 119.070 0.032 0.000 2.287 53 H HA -0.194 4.362 4.556 -0.000 0.000 0.292 53 H C 2.662 177.997 175.328 0.012 0.000 1.068 53 H CA 2.026 58.069 56.048 -0.010 0.000 1.192 53 H CB -0.269 29.472 29.762 -0.035 0.000 1.360 53 H HN 0.217 nan 8.280 nan 0.000 0.516 54 R N 1.746 122.140 120.500 -0.177 0.000 2.103 54 R HA -0.119 4.221 4.340 -0.000 0.000 0.242 54 R C 2.405 178.642 176.300 -0.105 0.000 1.142 54 R CA 1.728 57.674 56.100 -0.256 0.000 0.960 54 R CB -1.583 28.617 30.300 -0.166 0.000 0.858 54 R HN 0.519 nan 8.270 nan 0.000 0.439 55 G N 2.261 111.049 108.800 -0.020 0.000 2.514 55 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.217 55 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.217 55 G C 1.536 176.433 174.900 -0.006 0.000 1.198 55 G CA 1.048 46.149 45.100 0.002 0.000 0.780 55 G HN 0.378 nan 8.290 nan 0.000 0.565 56 L N 0.273 121.504 121.223 0.014 0.000 2.054 56 L HA -0.169 4.171 4.340 -0.000 0.000 0.220 56 L C 2.613 179.482 176.870 -0.002 0.000 1.081 56 L CA 1.751 56.605 54.840 0.024 0.000 0.780 56 L CB -0.793 41.304 42.059 0.063 0.000 0.893 56 L HN 0.167 nan 8.230 nan 0.000 0.438 57 L N -1.051 120.146 121.223 -0.044 0.000 1.961 57 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 57 L C 2.598 179.445 176.870 -0.038 0.000 1.072 57 L CA 2.316 57.120 54.840 -0.060 0.000 0.749 57 L CB -1.310 40.657 42.059 -0.153 0.000 0.889 57 L HN 0.289 nan 8.230 nan 0.000 0.432 58 M N -1.271 118.304 119.600 -0.042 0.000 2.147 58 M HA -0.356 4.124 4.480 -0.000 0.000 0.253 58 M C 2.301 178.593 176.300 -0.013 0.000 1.075 58 M CA 2.228 57.513 55.300 -0.025 0.000 1.085 58 M CB -0.734 31.854 32.600 -0.020 0.000 1.305 58 M HN 0.441 nan 8.290 nan 0.000 0.409 59 M N 0.801 120.396 119.600 -0.009 0.000 2.082 59 M HA -0.165 4.315 4.480 -0.000 0.000 0.258 59 M C 1.981 178.280 176.300 -0.002 0.000 1.069 59 M CA 1.928 57.226 55.300 -0.003 0.000 1.102 59 M CB -0.729 31.872 32.600 0.001 0.000 1.336 59 M HN 0.167 nan 8.290 nan 0.000 0.404 60 V N 1.300 121.214 119.914 -0.001 0.000 2.252 60 V HA -0.253 3.867 4.120 -0.000 0.000 0.249 60 V C 2.842 178.939 176.094 0.005 0.000 1.056 60 V CA 2.234 64.536 62.300 0.004 0.000 1.022 60 V CB -2.306 29.520 31.823 0.006 0.000 0.641 60 V HN 0.706 nan 8.190 nan 0.000 0.445 61 G N -0.744 108.057 108.800 0.001 0.000 2.491 61 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.218 61 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.218 61 G C 1.442 176.348 174.900 0.010 0.000 1.180 61 G CA 1.448 46.551 45.100 0.006 0.000 0.774 61 G HN 0.552 nan 8.290 nan 0.000 0.562 62 Q N 1.297 121.101 119.800 0.005 0.000 1.900 62 Q HA -0.245 4.095 4.340 -0.000 0.000 0.219 62 Q C 2.705 178.711 176.000 0.011 0.000 1.012 62 Q CA 2.765 58.572 55.803 0.006 0.000 0.876 62 Q CB -0.538 28.200 28.738 0.001 0.000 0.952 62 Q HN 0.627 nan 8.270 nan 0.000 0.419 63 R N 0.276 120.779 120.500 0.005 0.000 2.159 63 R HA -0.273 4.067 4.340 -0.000 0.000 0.249 63 R C 2.498 178.804 176.300 0.010 0.000 1.136 63 R CA 1.916 58.017 56.100 0.002 0.000 0.951 63 R CB -1.140 29.156 30.300 -0.006 0.000 0.876 63 R HN 0.335 nan 8.270 nan 0.000 0.440 64 R N 1.732 122.242 120.500 0.017 0.000 2.103 64 R HA -0.201 4.139 4.340 -0.000 0.000 0.234 64 R C 2.350 178.682 176.300 0.053 0.000 1.132 64 R CA 2.290 58.410 56.100 0.032 0.000 0.925 64 R CB -0.647 29.675 30.300 0.037 0.000 0.842 64 R HN 0.456 nan 8.270 nan 0.000 0.430 65 R N 0.346 120.876 120.500 0.052 0.000 2.140 65 R HA -0.169 4.171 4.340 -0.000 0.000 0.250 65 R C 2.405 178.762 176.300 0.095 0.000 1.150 65 R CA 1.987 58.128 56.100 0.068 0.000 0.966 65 R CB -0.261 30.067 30.300 0.046 0.000 0.869 65 R HN 0.301 nan 8.270 nan 0.000 0.445 66 L N 0.980 122.247 121.223 0.074 0.000 1.989 66 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 66 L C 2.563 179.513 176.870 0.133 0.000 1.071 66 L CA 1.708 56.610 54.840 0.103 0.000 0.749 66 L CB -1.452 40.643 42.059 0.060 0.000 0.890 66 L HN 0.348 nan 8.230 nan 0.000 0.431 67 L N -0.654 120.599 121.223 0.049 0.000 2.010 67 L HA -0.315 4.025 4.340 -0.000 0.000 0.219 67 L C 2.749 179.729 176.870 0.184 0.000 1.077 67 L CA 1.727 56.542 54.840 -0.042 0.000 0.773 67 L CB -0.938 41.051 42.059 -0.117 0.000 0.892 67 L HN 0.272 nan 8.230 nan 0.000 0.436 68 R N -0.327 120.307 120.500 0.223 0.000 2.196 68 R HA -0.329 4.011 4.340 -0.000 0.000 0.244 68 R C 2.516 178.972 176.300 0.260 0.000 1.121 68 R CA 2.671 58.917 56.100 0.243 0.000 0.930 68 R CB -0.869 29.526 30.300 0.158 0.000 0.890 68 R HN 0.378 nan 8.270 nan 0.000 0.435 69 Y N 1.054 121.423 120.300 0.115 0.000 2.114 69 Y HA -0.298 4.252 4.550 -0.000 0.000 0.282 69 Y C 1.998 177.984 175.900 0.144 0.000 1.165 69 Y CA 1.942 60.101 58.100 0.098 0.000 1.148 69 Y CB -0.789 37.708 38.460 0.062 0.000 0.972 69 Y HN 0.305 nan 8.280 nan 0.000 0.504 70 L N 1.228 122.458 121.223 0.012 0.000 2.034 70 L HA -0.335 4.005 4.340 -0.000 0.000 0.217 70 L C 2.386 179.331 176.870 0.126 0.000 1.077 70 L CA 2.690 57.498 54.840 -0.053 0.000 0.769 70 L CB -1.698 40.326 42.059 -0.058 0.000 0.890 70 L HN 0.610 nan 8.230 nan 0.000 0.435 71 Q N -0.490 119.570 119.800 0.433 0.000 1.975 71 Q HA -0.300 4.040 4.340 -0.000 0.000 0.205 71 Q C 2.421 178.369 176.000 -0.087 0.000 0.990 71 Q CA 2.429 58.243 55.803 0.018 0.000 0.845 71 Q CB -0.345 28.276 28.738 -0.196 0.000 0.913 71 Q HN 0.585 nan 8.270 nan 0.000 0.420 72 R N 0.019 120.475 120.500 -0.073 0.000 2.196 72 R HA -0.278 4.062 4.340 -0.000 0.000 0.244 72 R C 2.074 178.284 176.300 -0.151 0.000 1.121 72 R CA 2.399 58.452 56.100 -0.078 0.000 0.930 72 R CB -0.349 29.985 30.300 0.057 0.000 0.890 72 R HN 0.406 nan 8.270 nan 0.000 0.435 73 E N -0.582 119.399 120.200 -0.366 0.000 2.033 73 E HA -0.112 4.238 4.350 -0.000 0.000 0.189 73 E C -0.057 176.461 176.600 -0.137 0.000 0.979 73 E CA 1.189 57.454 56.400 -0.226 0.000 0.802 73 E CB 0.138 29.672 29.700 -0.278 0.000 0.763 73 E HN 0.362 nan 8.360 nan 0.000 0.449 74 D N -0.503 119.810 120.400 -0.145 0.000 2.364 74 D HA 0.086 4.726 4.640 -0.000 0.000 0.251 74 D C -2.126 174.170 176.300 -0.007 0.000 1.282 74 D CA -1.645 52.320 54.000 -0.058 0.000 0.927 74 D CB 1.270 42.054 40.800 -0.028 0.000 1.267 74 D HN -0.189 nan 8.370 nan 0.000 0.531 75 P HA -0.130 nan 4.420 nan 0.000 0.226 75 P C 0.987 178.275 177.300 -0.019 0.000 1.153 75 P CA 0.611 63.635 63.100 -0.127 0.000 0.777 75 P CB 0.581 32.098 31.700 -0.306 0.000 0.794 76 E N 1.861 122.058 120.200 -0.005 0.000 1.992 76 E HA -0.212 4.138 4.350 -0.000 0.000 0.202 76 E C 2.228 178.864 176.600 0.061 0.000 1.007 76 E CA 1.385 57.793 56.400 0.012 0.000 0.857 76 E CB -1.207 28.493 29.700 -0.001 0.000 0.796 76 E HN -0.197 nan 8.360 nan 0.000 0.486 77 R N -0.417 120.114 120.500 0.051 0.000 2.226 77 R HA -0.202 4.138 4.340 -0.000 0.000 0.246 77 R C 2.372 178.726 176.300 0.090 0.000 1.161 77 R CA 1.488 57.615 56.100 0.046 0.000 0.997 77 R CB -0.930 29.386 30.300 0.027 0.000 0.870 77 R HN 0.541 nan 8.270 nan 0.000 0.465 78 Y N 0.907 121.185 120.300 -0.038 0.000 2.006 78 Y HA -0.352 4.198 4.550 0.000 0.000 0.266 78 Y C 2.546 178.432 175.900 -0.024 0.000 1.133 78 Y CA 2.162 60.242 58.100 -0.032 0.000 1.098 78 Y CB -0.305 38.130 38.460 -0.043 0.000 0.969 78 Y HN -0.021 nan 8.280 nan 0.000 0.482 79 R N 0.314 121.055 120.500 0.403 0.000 2.153 79 R HA -0.315 4.025 4.340 -0.000 0.000 0.252 79 R C 2.390 178.756 176.300 0.111 0.000 1.158 79 R CA 1.299 57.540 56.100 0.235 0.000 0.975 79 R CB -0.788 29.570 30.300 0.096 0.000 0.871 79 R HN 0.602 nan 8.270 nan 0.000 0.450 80 A N 1.338 124.199 122.820 0.069 0.000 1.849 80 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 80 A C 2.130 179.701 177.584 -0.022 0.000 1.202 80 A CA 1.673 53.715 52.037 0.009 0.000 0.629 80 A CB -0.921 18.074 19.000 -0.009 0.000 0.834 80 A HN 0.421 nan 8.150 nan 0.000 0.447 81 L N -0.367 120.832 121.223 -0.039 0.000 1.997 81 L HA -0.258 4.082 4.340 -0.000 0.000 0.216 81 L C 2.454 179.292 176.870 -0.054 0.000 1.074 81 L CA 2.082 56.872 54.840 -0.083 0.000 0.763 81 L CB -0.402 41.604 42.059 -0.089 0.000 0.890 81 L HN 0.538 nan 8.230 nan 0.000 0.434 82 I N -0.071 120.482 120.570 -0.028 0.000 2.109 82 I HA -0.444 3.726 4.170 -0.000 0.000 0.233 82 I C 2.595 178.720 176.117 0.014 0.000 1.005 82 I CA 1.961 63.268 61.300 0.012 0.000 1.294 82 I CB -0.553 37.518 38.000 0.118 0.000 1.005 82 I HN 0.457 nan 8.210 nan 0.000 0.392 83 E N 1.581 121.791 120.200 0.017 0.000 2.055 83 E HA -0.329 4.021 4.350 -0.000 0.000 0.209 83 E C 1.983 178.569 176.600 -0.024 0.000 1.036 83 E CA 2.224 58.624 56.400 0.000 0.000 0.849 83 E CB -0.434 29.263 29.700 -0.006 0.000 0.767 83 E HN 0.268 nan 8.360 nan 0.000 0.461 84 K N -0.986 119.373 120.400 -0.067 0.000 2.071 84 K HA -0.252 4.068 4.320 -0.000 0.000 0.217 84 K C 2.119 178.693 176.600 -0.043 0.000 1.054 84 K CA 2.287 58.500 56.287 -0.123 0.000 0.937 84 K CB -0.283 32.041 32.500 -0.294 0.000 0.719 84 K HN 0.164 nan 8.250 nan 0.000 0.454 85 L N -2.586 118.647 121.223 0.017 0.000 2.130 85 L HA 0.160 4.500 4.340 -0.000 0.000 0.200 85 L C 1.927 178.826 176.870 0.048 0.000 1.075 85 L CA 1.527 56.413 54.840 0.077 0.000 0.768 85 L CB -0.070 42.067 42.059 0.130 0.000 0.933 85 L HN 0.560 nan 8.230 nan 0.000 0.451 86 G N -1.272 107.550 108.800 0.036 0.000 2.617 86 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.197 86 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.197 86 G C 0.478 175.397 174.900 0.033 0.000 1.017 86 G CA -0.161 44.958 45.100 0.031 0.000 0.713 86 G HN 0.114 nan 8.290 nan 0.000 0.481 87 I N 1.964 122.555 120.570 0.035 0.000 3.110 87 I HA 0.057 4.227 4.170 -0.000 0.000 0.305 87 I C 1.147 177.290 176.117 0.043 0.000 1.232 87 I CA 0.643 61.963 61.300 0.034 0.000 1.431 87 I CB 0.068 38.086 38.000 0.030 0.000 1.320 87 I HN 0.425 nan 8.210 nan 0.000 0.583 88 R N 2.128 122.652 120.500 0.041 0.000 1.168 88 R HA -0.099 4.241 4.340 -0.000 0.000 0.418 88 R C -0.254 176.070 176.300 0.039 0.000 1.353 88 R CA 0.663 56.790 56.100 0.045 0.000 1.272 88 R CB -1.106 29.233 30.300 0.064 0.000 3.598 88 R HN 1.088 nan 8.270 nan 0.000 0.493 89 G N 0.000 108.818 108.800 0.031 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 89 G CA 0.000 45.115 45.100 0.024 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925