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 3k3s_1_E DATA FIRST_RESID 0 DATA SEQUENCE GXQYIKIHAL DNVAVALADL AEGTEVSVDN QTVTLRQDVA RGHKFALTDI DATA SEQUENCE AKGANVIKYG LPIGYALADI AAGEHVHAHN TRTNL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 0 G C 0.000 174.854 174.900 -0.076 0.000 0.946 0 G CA 0.000 45.073 45.100 -0.045 0.000 0.502 3 Y N -1.407 118.956 120.300 0.106 0.000 2.713 3 Y HA 0.787 5.332 4.550 -0.008 0.000 0.335 3 Y C -1.270 174.682 175.900 0.087 0.000 1.222 3 Y CA -1.419 56.770 58.100 0.148 0.000 1.061 3 Y CB 1.304 39.938 38.460 0.290 0.000 1.314 3 Y HN -0.069 nan 8.280 nan 0.000 0.453 4 I N 1.807 122.541 120.570 0.273 0.000 2.607 4 I HA 0.438 4.603 4.170 -0.008 0.000 0.290 4 I C -1.602 174.570 176.117 0.091 0.000 1.129 4 I CA -0.941 60.450 61.300 0.153 0.000 1.042 4 I CB 1.901 39.950 38.000 0.082 0.000 1.242 4 I HN 0.782 nan 8.210 nan 0.000 0.421 5 K N 7.472 127.921 120.400 0.081 0.000 2.281 5 K HA 0.419 4.734 4.320 -0.008 0.000 0.272 5 K C 0.266 176.879 176.600 0.022 0.000 1.048 5 K CA -0.442 55.850 56.287 0.009 0.000 0.898 5 K CB 1.087 33.595 32.500 0.013 0.000 1.128 5 K HN 0.725 nan 8.250 nan 0.000 0.460 6 I N 2.114 122.691 120.570 0.011 0.000 2.353 6 I HA -0.099 4.066 4.170 -0.008 0.000 0.248 6 I C 1.061 177.244 176.117 0.110 0.000 1.119 6 I CA 0.703 62.042 61.300 0.065 0.000 1.417 6 I CB -0.041 38.005 38.000 0.077 0.000 1.078 6 I HN 0.584 nan 8.210 nan 0.000 0.421 7 H N -0.323 118.744 119.070 -0.005 0.000 2.768 7 H HA 0.388 4.939 4.556 -0.007 0.000 0.371 7 H C 0.538 175.863 175.328 -0.005 0.000 1.151 7 H CA -0.119 55.935 56.048 0.009 0.000 1.165 7 H CB 2.136 31.913 29.762 0.026 0.000 1.722 7 H HN -0.013 nan 8.280 nan 0.000 0.543 8 A N 4.269 126.957 122.820 -0.219 0.000 1.958 8 A HA -0.168 4.147 4.320 -0.008 0.000 0.221 8 A C 2.166 179.809 177.584 0.098 0.000 1.178 8 A CA 1.640 53.637 52.037 -0.066 0.000 0.642 8 A CB -0.612 18.295 19.000 -0.155 0.000 0.816 8 A HN 0.678 nan 8.150 nan 0.000 0.453 9 L N -0.263 121.147 121.223 0.311 0.000 2.552 9 L HA 0.007 4.342 4.340 -0.008 0.000 0.227 9 L C -0.166 176.752 176.870 0.080 0.000 1.146 9 L CA -0.310 54.635 54.840 0.175 0.000 0.858 9 L CB -0.503 41.649 42.059 0.155 0.000 0.969 9 L HN 0.203 nan 8.230 nan 0.000 0.451 10 D N 0.979 121.424 120.400 0.076 0.000 2.414 10 D HA -0.000 4.635 4.640 -0.008 0.000 0.242 10 D C 0.827 177.104 176.300 -0.039 0.000 1.129 10 D CA 0.157 54.148 54.000 -0.014 0.000 0.885 10 D CB 0.704 41.476 40.800 -0.045 0.000 1.198 10 D HN 0.149 nan 8.370 nan 0.000 0.437 11 N N -0.265 118.397 118.700 -0.063 0.000 2.214 11 N HA 0.063 4.798 4.740 -0.008 0.000 0.214 11 N C -0.470 174.979 175.510 -0.101 0.000 1.132 11 N CA -0.385 52.629 53.050 -0.061 0.000 0.856 11 N CB 0.234 38.699 38.487 -0.037 0.000 1.020 11 N HN 0.156 nan 8.380 nan 0.000 0.509 12 V N -3.807 116.014 119.914 -0.156 0.000 2.876 12 V HA 1.006 5.121 4.120 -0.008 0.000 0.312 12 V C -0.559 175.331 176.094 -0.339 0.000 1.085 12 V CA -1.329 60.819 62.300 -0.252 0.000 0.945 12 V CB 1.282 32.977 31.823 -0.214 0.000 1.017 12 V HN 0.212 nan 8.190 nan 0.000 0.428 13 A N 2.829 125.276 122.820 -0.623 0.000 2.350 13 A HA 0.944 5.259 4.320 -0.008 0.000 0.318 13 A C -0.634 176.612 177.584 -0.562 0.000 1.132 13 A CA -0.843 50.839 52.037 -0.592 0.000 0.811 13 A CB 1.984 20.578 19.000 -0.676 0.000 1.313 13 A HN 1.435 nan 8.150 nan 0.000 0.454 14 V N 1.349 121.146 119.914 -0.194 0.000 2.398 14 V HA 0.543 4.658 4.120 -0.008 0.000 0.286 14 V C 0.813 177.026 176.094 0.199 0.000 1.026 14 V CA -0.417 61.884 62.300 0.002 0.000 0.868 14 V CB 0.977 32.821 31.823 0.034 0.000 0.982 14 V HN 1.186 nan 8.190 nan 0.000 0.443 15 A N 5.306 128.327 122.820 0.335 0.000 2.548 15 A HA 0.353 4.668 4.320 -0.008 0.000 0.247 15 A C 0.781 178.491 177.584 0.210 0.000 1.067 15 A CA 0.154 52.401 52.037 0.352 0.000 0.757 15 A CB -0.046 19.123 19.000 0.283 0.000 0.996 15 A HN 0.923 nan 8.150 nan 0.000 0.504 16 L N 1.243 122.570 121.223 0.174 0.000 2.640 16 L HA 0.354 4.689 4.340 -0.008 0.000 0.230 16 L C 0.994 177.904 176.870 0.068 0.000 1.123 16 L CA 0.647 55.546 54.840 0.099 0.000 0.900 16 L CB -0.318 41.778 42.059 0.061 0.000 1.146 16 L HN 0.804 nan 8.230 nan 0.000 0.484 17 A N -1.106 121.758 122.820 0.074 0.000 2.569 17 A HA 0.521 4.836 4.320 -0.008 0.000 0.290 17 A C -1.416 176.185 177.584 0.028 0.000 1.136 17 A CA -0.680 51.380 52.037 0.038 0.000 0.710 17 A CB 0.992 20.005 19.000 0.022 0.000 1.303 17 A HN -0.042 nan 8.150 nan 0.000 0.413 18 D N 1.681 122.077 120.400 -0.007 0.000 2.358 18 D HA 0.396 5.031 4.640 -0.008 0.000 0.258 18 D C -0.421 175.855 176.300 -0.041 0.000 1.223 18 D CA 0.779 54.753 54.000 -0.043 0.000 0.886 18 D CB 0.401 41.165 40.800 -0.060 0.000 1.120 18 D HN 0.376 nan 8.370 nan 0.000 0.482 19 L N 1.534 122.723 121.223 -0.057 0.000 2.309 19 L HA 0.556 4.891 4.340 -0.008 0.000 0.282 19 L C 0.663 177.470 176.870 -0.104 0.000 1.036 19 L CA -1.084 53.714 54.840 -0.069 0.000 0.806 19 L CB 1.430 43.434 42.059 -0.092 0.000 1.220 19 L HN 0.268 nan 8.230 nan 0.000 0.429 20 A N 2.351 125.119 122.820 -0.087 0.000 2.327 20 A HA 0.251 4.566 4.320 -0.008 0.000 0.283 20 A C 0.120 177.643 177.584 -0.103 0.000 1.127 20 A CA -0.434 51.551 52.037 -0.087 0.000 0.810 20 A CB 0.493 19.456 19.000 -0.062 0.000 1.066 20 A HN 0.820 nan 8.150 nan 0.000 0.492 21 E N 0.854 120.996 120.200 -0.097 0.000 2.534 21 E HA 0.222 4.567 4.350 -0.008 0.000 0.264 21 E C 1.252 177.806 176.600 -0.077 0.000 0.981 21 E CA 1.188 57.534 56.400 -0.090 0.000 0.948 21 E CB 0.028 29.686 29.700 -0.070 0.000 0.934 21 E HN 1.601 nan 8.360 nan 0.000 0.459 22 G N 3.076 111.829 108.800 -0.078 0.000 2.253 22 G HA2 -0.281 3.674 3.960 -0.008 0.000 0.251 22 G HA3 -0.281 3.674 3.960 -0.008 0.000 0.251 22 G C 0.366 175.224 174.900 -0.070 0.000 0.998 22 G CA 0.297 45.359 45.100 -0.062 0.000 0.621 22 G HN 0.670 nan 8.290 nan 0.000 0.524 23 T N 2.067 116.565 114.554 -0.092 0.000 2.908 23 T HA 0.378 4.723 4.350 -0.008 0.000 0.301 23 T C 0.263 174.900 174.700 -0.104 0.000 1.019 23 T CA 0.551 62.599 62.100 -0.088 0.000 1.152 23 T CB 0.912 69.717 68.868 -0.105 0.000 0.966 23 T HN 0.420 nan 8.240 nan 0.000 0.540 24 E N 2.243 122.408 120.200 -0.059 0.000 2.115 24 E HA 0.355 4.700 4.350 -0.008 0.000 0.282 24 E C -0.704 175.867 176.600 -0.048 0.000 0.987 24 E CA -0.506 55.862 56.400 -0.053 0.000 0.797 24 E CB 1.081 30.769 29.700 -0.021 0.000 1.086 24 E HN 0.280 nan 8.360 nan 0.000 0.397 25 V N 2.742 122.582 119.914 -0.124 0.000 2.435 25 V HA 0.263 4.378 4.120 -0.008 0.000 0.290 25 V C -0.057 175.968 176.094 -0.114 0.000 1.030 25 V CA -0.438 61.725 62.300 -0.228 0.000 0.881 25 V CB 1.701 33.227 31.823 -0.495 0.000 0.983 25 V HN 0.522 nan 8.190 nan 0.000 0.445 26 S N 3.919 119.623 115.700 0.007 0.000 2.596 26 S HA 0.761 5.226 4.470 -0.008 0.000 0.318 26 S C -1.174 173.517 174.600 0.151 0.000 1.097 26 S CA -0.458 57.782 58.200 0.066 0.000 1.080 26 S CB 1.371 64.626 63.200 0.091 0.000 0.991 26 S HN 0.729 nan 8.310 nan 0.000 0.471 27 V N 5.268 125.238 119.914 0.094 0.000 2.851 27 V HA 0.493 4.608 4.120 -0.008 0.000 0.307 27 V C -0.379 175.758 176.094 0.073 0.000 1.129 27 V CA -0.219 62.166 62.300 0.140 0.000 0.932 27 V CB 1.707 33.630 31.823 0.168 0.000 1.024 27 V HN 1.116 nan 8.190 nan 0.000 0.426 28 D N 3.796 124.236 120.400 0.066 0.000 3.364 28 D HA -0.249 4.386 4.640 -0.008 0.000 0.237 28 D C 0.433 176.753 176.300 0.032 0.000 1.750 28 D CA 1.557 55.579 54.000 0.036 0.000 1.121 28 D CB -0.240 40.573 40.800 0.023 0.000 0.767 28 D HN 0.878 nan 8.370 nan 0.000 0.926 29 N N 1.373 120.085 118.700 0.021 0.000 2.623 29 N HA 0.067 4.802 4.740 -0.008 0.000 0.263 29 N C -0.841 174.680 175.510 0.018 0.000 1.218 29 N CA 0.532 53.593 53.050 0.019 0.000 0.949 29 N CB -0.206 38.289 38.487 0.014 0.000 1.270 29 N HN 0.204 nan 8.380 nan 0.000 0.507 30 Q N -0.739 119.074 119.800 0.020 0.000 2.356 30 Q HA 0.461 4.796 4.340 -0.008 0.000 0.270 30 Q C -1.092 174.917 176.000 0.014 0.000 1.058 30 Q CA -0.649 55.163 55.803 0.015 0.000 0.802 30 Q CB 2.116 30.861 28.738 0.011 0.000 1.303 30 Q HN 0.072 nan 8.270 nan 0.000 0.444 31 T N 1.507 116.068 114.554 0.011 0.000 2.840 31 T HA 0.595 4.940 4.350 -0.008 0.000 0.287 31 T C -0.747 173.953 174.700 0.000 0.000 0.991 31 T CA -0.672 61.430 62.100 0.003 0.000 0.964 31 T CB 1.012 69.883 68.868 0.006 0.000 0.954 31 T HN 0.441 nan 8.240 nan 0.000 0.438 32 V N 0.499 120.406 119.914 -0.012 0.000 3.040 32 V HA 0.883 4.998 4.120 -0.008 0.000 0.312 32 V C -0.476 175.585 176.094 -0.054 0.000 1.115 32 V CA -0.849 61.445 62.300 -0.010 0.000 0.998 32 V CB 2.158 34.005 31.823 0.039 0.000 1.042 32 V HN 0.743 nan 8.190 nan 0.000 0.433 33 T N 4.502 119.025 114.554 -0.051 0.000 2.758 33 T HA 0.567 4.912 4.350 -0.008 0.000 0.285 33 T C -0.087 174.553 174.700 -0.100 0.000 0.981 33 T CA -0.338 61.716 62.100 -0.076 0.000 0.965 33 T CB 0.920 69.760 68.868 -0.047 0.000 0.927 33 T HN 0.673 nan 8.240 nan 0.000 0.448 34 L N 3.958 125.079 121.223 -0.169 0.000 2.513 34 L HA 0.214 4.549 4.340 -0.008 0.000 0.272 34 L C 1.640 178.450 176.870 -0.101 0.000 1.187 34 L CA 0.027 54.754 54.840 -0.189 0.000 0.895 34 L CB 0.476 42.367 42.059 -0.280 0.000 1.147 34 L HN 0.617 nan 8.230 nan 0.000 0.483 35 R N 1.971 122.437 120.500 -0.056 0.000 2.310 35 R HA 0.030 4.365 4.340 -0.008 0.000 0.202 35 R C 0.037 176.319 176.300 -0.030 0.000 0.933 35 R CA 0.187 56.272 56.100 -0.026 0.000 1.054 35 R CB 0.175 30.480 30.300 0.009 0.000 0.985 35 R HN 0.647 nan 8.270 nan 0.000 0.489 36 Q N -0.330 119.438 119.800 -0.053 0.000 2.687 36 Q HA 0.151 4.486 4.340 -0.008 0.000 0.295 36 Q C -1.785 174.148 176.000 -0.113 0.000 0.920 36 Q CA -0.812 54.950 55.803 -0.068 0.000 0.766 36 Q CB 0.519 29.231 28.738 -0.043 0.000 1.467 36 Q HN -0.205 nan 8.270 nan 0.000 0.415 37 D N 0.697 121.023 120.400 -0.124 0.000 2.493 37 D HA 0.265 4.900 4.640 -0.008 0.000 0.240 37 D C -0.431 175.733 176.300 -0.226 0.000 1.142 37 D CA 0.350 54.257 54.000 -0.155 0.000 0.872 37 D CB 0.789 41.506 40.800 -0.138 0.000 1.173 37 D HN 0.294 nan 8.370 nan 0.000 0.467 38 V N 2.488 122.267 119.914 -0.225 0.000 2.376 38 V HA 0.446 4.561 4.120 -0.008 0.000 0.287 38 V C 0.526 176.478 176.094 -0.237 0.000 1.015 38 V CA -1.044 61.098 62.300 -0.264 0.000 0.834 38 V CB 1.389 33.145 31.823 -0.111 0.000 1.001 38 V HN 0.681 nan 8.190 nan 0.000 0.428 39 A N 5.829 128.396 122.820 -0.422 0.000 2.466 39 A HA 0.408 4.723 4.320 -0.008 0.000 0.238 39 A C 0.800 178.293 177.584 -0.152 0.000 1.074 39 A CA -0.249 51.565 52.037 -0.372 0.000 0.774 39 A CB 0.106 18.722 19.000 -0.640 0.000 1.015 39 A HN 1.023 nan 8.150 nan 0.000 0.498 40 R N 1.165 121.641 120.500 -0.041 0.000 2.640 40 R HA 0.349 4.684 4.340 -0.008 0.000 0.270 40 R C 0.870 177.271 176.300 0.169 0.000 1.024 40 R CA 0.481 56.623 56.100 0.069 0.000 1.085 40 R CB -0.188 30.142 30.300 0.050 0.000 0.963 40 R HN 1.987 nan 8.270 nan 0.000 0.426 41 G N 0.972 109.891 108.800 0.199 0.000 2.225 41 G HA2 -0.278 3.677 3.960 -0.008 0.000 0.254 41 G HA3 -0.278 3.677 3.960 -0.008 0.000 0.254 41 G C 0.013 175.073 174.900 0.267 0.000 0.988 41 G CA 0.298 45.531 45.100 0.221 0.000 0.625 41 G HN 0.849 nan 8.290 nan 0.000 0.527 42 H N 0.821 119.964 119.070 0.121 0.000 2.488 42 H HA 0.450 5.001 4.556 -0.008 0.000 0.347 42 H C 0.214 175.660 175.328 0.197 0.000 1.174 42 H CA -0.277 55.876 56.048 0.175 0.000 1.307 42 H CB 0.933 30.787 29.762 0.153 0.000 1.517 42 H HN 0.174 nan 8.280 nan 0.000 0.554 43 K N 1.803 122.377 120.400 0.290 0.000 2.098 43 K HA 0.292 4.607 4.320 -0.008 0.000 0.261 43 K C -0.831 175.933 176.600 0.273 0.000 0.987 43 K CA -0.414 55.949 56.287 0.126 0.000 0.916 43 K CB 1.002 33.512 32.500 0.017 0.000 1.039 43 K HN 0.332 nan 8.250 nan 0.000 0.455 44 F N -1.294 118.721 119.950 0.109 0.000 2.599 44 F HA 0.659 5.181 4.527 -0.008 0.000 0.311 44 F C -0.699 175.116 175.800 0.026 0.000 1.076 44 F CA -1.602 56.451 58.000 0.089 0.000 0.937 44 F CB 0.931 39.971 39.000 0.066 0.000 1.282 44 F HN 0.440 nan 8.300 nan 0.000 0.460 45 A N 2.943 125.875 122.820 0.187 0.000 2.450 45 A HA 0.444 4.759 4.320 -0.008 0.000 0.255 45 A C 0.462 178.106 177.584 0.099 0.000 1.096 45 A CA -0.497 51.582 52.037 0.069 0.000 0.778 45 A CB 0.122 19.163 19.000 0.069 0.000 1.031 45 A HN 1.019 nan 8.150 nan 0.000 0.494 46 L N 1.780 123.001 121.223 -0.005 0.000 2.446 46 L HA 0.117 4.452 4.340 -0.008 0.000 0.219 46 L C 1.145 178.028 176.870 0.022 0.000 1.116 46 L CA 1.146 55.995 54.840 0.013 0.000 0.844 46 L CB -0.253 41.779 42.059 -0.045 0.000 0.970 46 L HN 0.947 nan 8.230 nan 0.000 0.457 47 T N -5.534 109.029 114.554 0.015 0.000 2.821 47 T HA 0.300 4.645 4.350 -0.008 0.000 0.306 47 T C -0.893 173.816 174.700 0.016 0.000 1.313 47 T CA -1.020 61.089 62.100 0.014 0.000 1.012 47 T CB 2.011 70.882 68.868 0.006 0.000 1.298 47 T HN -0.256 nan 8.240 nan 0.000 0.502 48 D N 0.829 121.238 120.400 0.015 0.000 2.472 48 D HA 0.337 4.972 4.640 -0.008 0.000 0.237 48 D C -0.184 176.121 176.300 0.009 0.000 1.141 48 D CA 0.395 54.404 54.000 0.014 0.000 0.875 48 D CB 0.329 41.137 40.800 0.013 0.000 1.192 48 D HN 0.549 nan 8.370 nan 0.000 0.450 49 I N 1.449 122.023 120.570 0.007 0.000 2.439 49 I HA 0.352 4.517 4.170 -0.008 0.000 0.283 49 I C 0.199 176.321 176.117 0.007 0.000 1.023 49 I CA -1.018 60.284 61.300 0.003 0.000 1.100 49 I CB 1.660 39.656 38.000 -0.007 0.000 1.238 49 I HN 0.268 nan 8.210 nan 0.000 0.445 50 A N 5.972 128.799 122.820 0.012 0.000 2.445 50 A HA 0.175 4.490 4.320 -0.008 0.000 0.242 50 A C 0.398 177.996 177.584 0.024 0.000 1.075 50 A CA -0.198 51.848 52.037 0.015 0.000 0.777 50 A CB 0.283 19.292 19.000 0.014 0.000 1.013 50 A HN 0.806 nan 8.150 nan 0.000 0.493 51 K N 0.942 121.357 120.400 0.024 0.000 2.543 51 K HA 0.170 4.485 4.320 -0.008 0.000 0.279 51 K C 1.289 177.923 176.600 0.057 0.000 1.001 51 K CA 1.406 57.717 56.287 0.039 0.000 1.088 51 K CB -0.283 32.235 32.500 0.030 0.000 0.863 51 K HN 1.691 nan 8.250 nan 0.000 0.488 52 G N 1.774 110.643 108.800 0.114 0.000 2.225 52 G HA2 -0.305 3.650 3.960 -0.008 0.000 0.254 52 G HA3 -0.305 3.650 3.960 -0.008 0.000 0.254 52 G C 0.112 175.066 174.900 0.090 0.000 0.988 52 G CA 0.177 45.345 45.100 0.113 0.000 0.625 52 G HN 0.946 nan 8.290 nan 0.000 0.527 53 A N -0.069 122.803 122.820 0.086 0.000 2.264 53 A HA 0.680 4.995 4.320 -0.008 0.000 0.304 53 A C 0.414 178.049 177.584 0.085 0.000 1.100 53 A CA -0.322 51.748 52.037 0.056 0.000 0.839 53 A CB 0.358 19.375 19.000 0.029 0.000 1.121 53 A HN 0.322 nan 8.150 nan 0.000 0.496 54 N N 0.077 118.809 118.700 0.053 0.000 2.492 54 N HA 0.238 4.973 4.740 -0.008 0.000 0.262 54 N C -0.491 175.032 175.510 0.022 0.000 1.202 54 N CA 0.019 53.101 53.050 0.052 0.000 0.926 54 N CB 0.938 39.438 38.487 0.022 0.000 1.078 54 N HN 0.307 nan 8.380 nan 0.000 0.454 55 V N 3.706 123.625 119.914 0.009 0.000 2.461 55 V HA 0.266 4.381 4.120 -0.008 0.000 0.275 55 V C 0.432 176.501 176.094 -0.042 0.000 1.047 55 V CA -0.459 61.821 62.300 -0.034 0.000 0.955 55 V CB 0.717 32.504 31.823 -0.061 0.000 0.988 55 V HN 0.413 nan 8.190 nan 0.000 0.471 56 I N 5.327 125.860 120.570 -0.061 0.000 2.378 56 I HA 0.601 4.766 4.170 -0.008 0.000 0.291 56 I C -0.159 175.880 176.117 -0.130 0.000 0.992 56 I CA -0.453 60.803 61.300 -0.072 0.000 1.154 56 I CB 1.433 39.403 38.000 -0.050 0.000 1.315 56 I HN 0.662 nan 8.210 nan 0.000 0.448 57 K N 5.070 125.361 120.400 -0.183 0.000 2.546 57 K HA 0.352 4.667 4.320 -0.008 0.000 0.264 57 K C -0.920 175.462 176.600 -0.363 0.000 0.937 57 K CA -0.364 55.690 56.287 -0.389 0.000 0.833 57 K CB 1.686 33.818 32.500 -0.613 0.000 1.378 57 K HN 0.386 nan 8.250 nan 0.000 0.432 58 Y N 0.594 120.888 120.300 -0.010 0.000 4.851 58 Y HA -0.296 4.249 4.550 -0.009 0.000 0.235 58 Y C 0.910 176.707 175.900 -0.171 0.000 0.998 58 Y CA 1.346 59.436 58.100 -0.018 0.000 1.980 58 Y CB -2.233 36.211 38.460 -0.027 0.000 1.561 58 Y HN 1.062 nan 8.280 nan 0.000 0.585 59 G N -0.892 107.783 108.800 -0.207 0.000 2.176 59 G HA2 -0.272 3.683 3.960 -0.008 0.000 0.253 59 G HA3 -0.272 3.683 3.960 -0.008 0.000 0.253 59 G C -0.102 174.635 174.900 -0.272 0.000 0.979 59 G CA 0.178 44.908 45.100 -0.617 0.000 0.641 59 G HN 0.529 nan 8.290 nan 0.000 0.530 60 L N 0.391 121.557 121.223 -0.095 0.000 2.341 60 L HA 0.577 4.912 4.340 -0.008 0.000 0.267 60 L C -2.326 174.538 176.870 -0.009 0.000 1.009 60 L CA -2.754 52.070 54.840 -0.026 0.000 0.819 60 L CB 2.204 44.294 42.059 0.051 0.000 1.323 60 L HN -0.194 nan 8.230 nan 0.000 0.425 61 P HA 0.121 nan 4.420 nan 0.000 0.274 61 P C 0.420 177.738 177.300 0.030 0.000 1.291 61 P CA 0.030 63.134 63.100 0.008 0.000 0.815 61 P CB 0.206 31.912 31.700 0.010 0.000 0.897 62 I N 0.647 121.232 120.570 0.024 0.000 3.883 62 I HA 0.524 4.689 4.170 -0.008 0.000 0.326 62 I C 0.652 176.784 176.117 0.026 0.000 1.283 62 I CA -0.064 61.261 61.300 0.042 0.000 1.161 62 I CB 0.184 38.214 38.000 0.051 0.000 1.012 62 I HN 0.334 nan 8.210 nan 0.000 0.421 63 G N 0.822 109.643 108.800 0.035 0.000 2.323 63 G HA2 0.383 4.338 3.960 -0.008 0.000 0.291 63 G HA3 0.383 4.338 3.960 -0.008 0.000 0.291 63 G C -2.017 172.951 174.900 0.115 0.000 1.278 63 G CA -0.237 44.892 45.100 0.047 0.000 0.860 63 G HN 0.365 nan 8.290 nan 0.000 0.504 64 Y N -1.869 118.399 120.300 -0.052 0.000 2.597 64 Y HA 0.843 5.390 4.550 -0.004 0.000 0.340 64 Y C -0.056 175.808 175.900 -0.060 0.000 1.097 64 Y CA -1.303 56.767 58.100 -0.050 0.000 1.037 64 Y CB 1.239 39.676 38.460 -0.039 0.000 1.305 64 Y HN 1.343 nan 8.280 nan 0.000 0.463 65 A N 3.109 125.928 122.820 -0.002 0.000 2.409 65 A HA 0.416 4.731 4.320 -0.008 0.000 0.267 65 A C 0.340 177.890 177.584 -0.057 0.000 1.127 65 A CA -0.553 51.435 52.037 -0.082 0.000 0.795 65 A CB -0.103 18.887 19.000 -0.017 0.000 1.061 65 A HN 0.989 nan 8.150 nan 0.000 0.502 66 L N 1.404 122.530 121.223 -0.163 0.000 2.395 66 L HA 0.192 4.527 4.340 -0.008 0.000 0.218 66 L C 1.186 178.043 176.870 -0.020 0.000 1.130 66 L CA 1.129 55.921 54.840 -0.080 0.000 0.826 66 L CB -0.355 41.625 42.059 -0.132 0.000 0.941 66 L HN 0.829 nan 8.230 nan 0.000 0.451 67 A N -1.802 120.999 122.820 -0.033 0.000 2.588 67 A HA 0.438 4.753 4.320 -0.008 0.000 0.290 67 A C -1.443 176.136 177.584 -0.008 0.000 1.136 67 A CA -0.778 51.254 52.037 -0.009 0.000 0.681 67 A CB 0.724 19.718 19.000 -0.008 0.000 1.282 67 A HN -0.112 nan 8.150 nan 0.000 0.421 68 D N 0.721 121.124 120.400 0.004 0.000 2.458 68 D HA 0.417 5.052 4.640 -0.008 0.000 0.243 68 D C -0.441 175.862 176.300 0.005 0.000 1.146 68 D CA 1.072 55.076 54.000 0.007 0.000 0.877 68 D CB 0.395 41.203 40.800 0.013 0.000 1.176 68 D HN 0.379 nan 8.370 nan 0.000 0.461 69 I N 1.506 122.078 120.570 0.004 0.000 2.406 69 I HA 0.424 4.589 4.170 -0.008 0.000 0.290 69 I C 0.203 176.334 176.117 0.023 0.000 0.999 69 I CA -1.012 60.295 61.300 0.011 0.000 1.124 69 I CB 1.877 39.872 38.000 -0.008 0.000 1.289 69 I HN 0.248 nan 8.210 nan 0.000 0.441 70 A N 4.591 127.433 122.820 0.036 0.000 2.327 70 A HA 0.773 5.088 4.320 -0.008 0.000 0.283 70 A C 0.432 178.046 177.584 0.049 0.000 1.127 70 A CA -0.521 51.538 52.037 0.037 0.000 0.810 70 A CB 0.732 19.753 19.000 0.035 0.000 1.066 70 A HN 0.880 nan 8.150 nan 0.000 0.492 71 A N 0.965 123.811 122.820 0.044 0.000 2.580 71 A HA 0.430 4.745 4.320 -0.008 0.000 0.244 71 A C 1.610 179.235 177.584 0.069 0.000 1.045 71 A CA 1.124 53.195 52.037 0.057 0.000 0.761 71 A CB -0.921 18.102 19.000 0.039 0.000 0.962 71 A HN 2.760 nan 8.150 nan 0.000 0.512 72 G N 1.713 110.585 108.800 0.120 0.000 2.194 72 G HA2 -0.193 3.762 3.960 -0.008 0.000 0.236 72 G HA3 -0.193 3.762 3.960 -0.008 0.000 0.236 72 G C 0.102 175.064 174.900 0.104 0.000 0.987 72 G CA 0.370 45.526 45.100 0.094 0.000 0.635 72 G HN 0.867 nan 8.290 nan 0.000 0.520 73 E N 0.551 120.832 120.200 0.135 0.000 2.366 73 E HA 0.288 4.633 4.350 -0.008 0.000 0.266 73 E C 0.337 177.101 176.600 0.273 0.000 1.051 73 E CA -0.626 55.875 56.400 0.169 0.000 0.884 73 E CB 0.474 30.260 29.700 0.143 0.000 1.006 73 E HN 0.471 nan 8.360 nan 0.000 0.417 74 H N 1.852 121.033 119.070 0.184 0.000 2.964 74 H HA 0.063 4.615 4.556 -0.008 0.000 0.328 74 H C -0.896 174.587 175.328 0.259 0.000 1.030 74 H CA -0.371 55.822 56.048 0.241 0.000 1.445 74 H CB 0.497 30.385 29.762 0.209 0.000 1.449 74 H HN 0.066 nan 8.280 nan 0.000 0.581 75 V N 6.565 126.543 119.914 0.106 0.000 2.334 75 V HA 0.211 4.326 4.120 -0.008 0.000 0.281 75 V C -0.394 175.619 176.094 -0.135 0.000 1.016 75 V CA -0.258 61.998 62.300 -0.074 0.000 0.832 75 V CB 0.941 32.749 31.823 -0.024 0.000 0.999 75 V HN 0.837 nan 8.190 nan 0.000 0.439 76 H N 3.090 121.904 119.070 -0.426 0.000 3.234 76 H HA 0.629 5.181 4.556 -0.007 0.000 0.280 76 H C 1.083 176.251 175.328 -0.268 0.000 1.601 76 H CA 0.207 56.071 56.048 -0.306 0.000 1.198 76 H CB 1.479 31.047 29.762 -0.324 0.000 1.840 76 H HN 0.369 nan 8.280 nan 0.000 0.681 77 A N -0.192 122.388 122.820 -0.399 0.000 2.019 77 A HA -0.169 4.146 4.320 -0.008 0.000 0.219 77 A C 1.796 179.312 177.584 -0.112 0.000 1.164 77 A CA 1.917 53.798 52.037 -0.260 0.000 0.644 77 A CB -1.061 17.803 19.000 -0.226 0.000 0.805 77 A HN 0.762 nan 8.150 nan 0.000 0.449 78 H N 0.357 119.395 119.070 -0.052 0.000 2.457 78 H HA -0.059 4.492 4.556 -0.008 0.000 0.294 78 H C 0.837 176.132 175.328 -0.054 0.000 1.064 78 H CA 1.488 57.520 56.048 -0.027 0.000 1.330 78 H CB -0.346 29.427 29.762 0.018 0.000 1.395 78 H HN 0.659 nan 8.280 nan 0.000 0.541 79 N N 0.367 118.669 118.700 -0.663 0.000 2.143 79 N HA 0.033 4.768 4.740 -0.008 0.000 0.229 79 N C -0.329 174.970 175.510 -0.351 0.000 1.294 79 N CA 0.378 53.154 53.050 -0.455 0.000 0.883 79 N CB 0.674 38.866 38.487 -0.491 0.000 1.148 79 N HN 0.407 nan 8.380 nan 0.000 0.511 80 T N -2.436 111.901 114.554 -0.363 0.000 2.883 80 T HA 0.597 4.942 4.350 -0.008 0.000 0.301 80 T C -1.068 173.400 174.700 -0.388 0.000 1.158 80 T CA -0.919 60.963 62.100 -0.363 0.000 1.007 80 T CB 2.476 71.168 68.868 -0.293 0.000 1.186 80 T HN -0.094 nan 8.240 nan 0.000 0.499 81 R N 2.109 122.290 120.500 -0.530 0.000 2.393 81 R HA 0.541 4.876 4.340 -0.008 0.000 0.315 81 R C 0.199 176.325 176.300 -0.291 0.000 0.952 81 R CA -0.553 55.297 56.100 -0.416 0.000 0.842 81 R CB 1.611 31.606 30.300 -0.507 0.000 1.163 81 R HN 1.058 nan 8.270 nan 0.000 0.450 82 T N -0.516 113.937 114.554 -0.168 0.000 2.868 82 T HA 0.208 4.553 4.350 -0.008 0.000 0.292 82 T C 0.790 175.481 174.700 -0.015 0.000 1.028 82 T CA -0.590 61.462 62.100 -0.080 0.000 1.059 82 T CB 0.895 69.722 68.868 -0.068 0.000 0.991 82 T HN 0.308 nan 8.240 nan 0.000 0.531 83 N N 0.362 119.075 118.700 0.023 0.000 2.280 83 N HA 0.235 4.970 4.740 -0.008 0.000 0.192 83 N C -0.398 175.126 175.510 0.023 0.000 1.109 83 N CA -0.097 52.978 53.050 0.042 0.000 0.855 83 N CB -0.313 38.208 38.487 0.057 0.000 0.974 83 N HN 0.392 nan 8.380 nan 0.000 0.482 84 L N 0.000 121.231 121.223 0.013 0.000 2.949 84 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 84 L CA 0.000 54.847 54.840 0.012 0.000 0.813 84 L CB 0.000 42.078 42.059 0.032 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502