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 2rkz_1_E DATA FIRST_RESID 63 DATA SEQUENCE EETcFDKYTG NTYRVGDTYE RPKDSMIWDc TcIGAGRGRI ScTIANRcHE DATA SEQUENCE GGQSYKIGDT WRRPXXXXXX XLEcVcLGNG KGEWTcKP 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 63 E HA 0.000 nan 4.350 nan 0.000 0.291 63 E C 0.000 176.613 176.600 0.022 0.000 1.382 63 E CA 0.000 56.411 56.400 0.018 0.000 0.976 63 E CB 0.000 29.708 29.700 0.014 0.000 0.812 64 E N 1.779 121.996 120.200 0.028 0.000 2.360 64 E HA 0.249 4.601 4.350 0.003 0.000 0.269 64 E C -0.266 176.363 176.600 0.049 0.000 1.022 64 E CA 0.576 56.998 56.400 0.036 0.000 0.887 64 E CB 0.820 30.542 29.700 0.037 0.000 0.990 64 E HN 0.233 nan 8.360 nan 0.000 0.426 65 T N 0.733 115.321 114.554 0.057 0.000 2.910 65 T HA 0.635 4.987 4.350 0.003 0.000 0.287 65 T C -0.405 174.362 174.700 0.112 0.000 1.050 65 T CA -0.917 61.232 62.100 0.082 0.000 1.011 65 T CB 1.012 69.920 68.868 0.068 0.000 1.195 65 T HN 0.524 nan 8.240 nan 0.000 0.540 66 c N 0.809 119.505 118.600 0.160 0.000 2.614 66 c HA 0.841 5.413 4.570 0.003 0.000 0.320 66 c C -0.877 173.369 174.090 0.260 0.000 1.200 66 c CA -0.872 55.576 56.329 0.199 0.000 1.700 66 c CB 0.719 43.354 42.510 0.208 0.000 2.275 66 c HN 0.879 nan 8.230 nan 0.000 0.492 67 F N 2.143 122.151 119.950 0.097 0.000 2.518 67 F HA 0.481 5.010 4.527 0.003 0.000 0.323 67 F C -0.532 175.333 175.800 0.109 0.000 1.129 67 F CA -0.298 57.742 58.000 0.065 0.000 0.920 67 F CB 0.857 39.860 39.000 0.004 0.000 1.160 67 F HN 0.587 nan 8.300 nan 0.000 0.440 68 D N 6.022 125.995 120.400 -0.712 0.000 2.349 68 D HA 0.145 4.787 4.640 0.003 0.000 0.232 68 D C 0.504 176.247 176.300 -0.929 0.000 1.071 68 D CA -0.279 53.429 54.000 -0.486 0.000 0.832 68 D CB 1.654 42.444 40.800 -0.015 0.000 1.086 68 D HN 0.859 nan 8.370 nan 0.000 0.504 69 K N 2.875 122.902 120.400 -0.623 0.000 2.365 69 K HA -0.123 4.199 4.320 0.003 0.000 0.199 69 K C 0.763 177.134 176.600 -0.382 0.000 1.045 69 K CA 0.900 56.921 56.287 -0.443 0.000 0.962 69 K CB -0.023 32.327 32.500 -0.251 0.000 0.759 69 K HN 0.375 nan 8.250 nan 0.000 0.469 70 Y N 2.139 122.367 120.300 -0.119 0.000 2.231 70 Y HA -0.103 4.448 4.550 0.003 0.000 0.294 70 Y C 2.902 178.785 175.900 -0.029 0.000 1.120 70 Y CA 1.518 59.591 58.100 -0.045 0.000 1.141 70 Y CB -0.279 38.166 38.460 -0.025 0.000 1.022 70 Y HN 0.291 nan 8.280 nan 0.000 0.523 71 T N -3.394 111.233 114.554 0.122 0.000 3.088 71 T HA 0.205 4.557 4.350 0.003 0.000 0.259 71 T C 1.852 176.523 174.700 -0.047 0.000 1.122 71 T CA 0.597 62.737 62.100 0.067 0.000 1.095 71 T CB -0.449 68.497 68.868 0.131 0.000 0.930 71 T HN 0.529 nan 8.240 nan 0.000 0.508 72 G N 1.556 110.253 108.800 -0.171 0.000 2.166 72 G HA2 -0.260 3.702 3.960 0.003 0.000 0.260 72 G HA3 -0.260 3.702 3.960 0.003 0.000 0.260 72 G C -0.048 174.767 174.900 -0.142 0.000 0.986 72 G CA 0.157 45.171 45.100 -0.144 0.000 0.683 72 G HN 0.634 nan 8.290 nan 0.000 0.527 73 N N -0.056 118.451 118.700 -0.321 0.000 2.489 73 N HA 0.604 5.346 4.740 0.003 0.000 0.284 73 N C -0.003 175.179 175.510 -0.546 0.000 1.158 73 N CA -0.005 52.771 53.050 -0.457 0.000 0.965 73 N CB 1.104 39.141 38.487 -0.750 0.000 1.195 73 N HN 0.075 nan 8.380 nan 0.000 0.506 74 T N 1.433 115.711 114.554 -0.460 0.000 2.829 74 T HA 0.482 4.834 4.350 0.003 0.000 0.282 74 T C -0.798 173.550 174.700 -0.586 0.000 0.990 74 T CA -0.128 61.790 62.100 -0.304 0.000 1.028 74 T CB 0.177 69.008 68.868 -0.062 0.000 0.951 74 T HN 0.198 nan 8.240 nan 0.000 0.460 75 Y N 0.929 121.187 120.300 -0.071 0.000 2.524 75 Y HA 0.575 5.128 4.550 0.004 0.000 0.344 75 Y C 0.738 176.634 175.900 -0.006 0.000 1.012 75 Y CA -1.320 56.735 58.100 -0.074 0.000 1.068 75 Y CB 1.452 39.830 38.460 -0.138 0.000 1.249 75 Y HN 0.396 nan 8.280 nan 0.000 0.468 76 R N 0.395 120.991 120.500 0.161 0.000 2.528 76 R HA 0.489 4.831 4.340 0.003 0.000 0.271 76 R C -0.899 175.474 176.300 0.122 0.000 1.056 76 R CA -0.921 55.246 56.100 0.112 0.000 1.117 76 R CB 0.848 31.194 30.300 0.077 0.000 1.085 76 R HN 0.408 nan 8.270 nan 0.000 0.530 77 V N 2.387 122.355 119.914 0.090 0.000 2.625 77 V HA -0.003 4.119 4.120 0.003 0.000 0.305 77 V C 1.489 177.628 176.094 0.075 0.000 1.055 77 V CA 2.049 64.396 62.300 0.078 0.000 1.209 77 V CB 0.372 32.229 31.823 0.057 0.000 0.877 77 V HN 1.153 nan 8.190 nan 0.000 0.489 78 G N 3.713 112.557 108.800 0.073 0.000 2.254 78 G HA2 -0.193 3.769 3.960 0.003 0.000 0.225 78 G HA3 -0.193 3.769 3.960 0.003 0.000 0.225 78 G C -0.023 174.923 174.900 0.077 0.000 1.003 78 G CA -0.005 45.132 45.100 0.062 0.000 0.622 78 G HN 0.677 nan 8.290 nan 0.000 0.507 79 D N 2.370 122.837 120.400 0.113 0.000 2.493 79 D HA 0.436 5.078 4.640 0.003 0.000 0.240 79 D C 1.046 177.419 176.300 0.123 0.000 1.142 79 D CA 1.451 55.539 54.000 0.146 0.000 0.872 79 D CB 1.024 41.968 40.800 0.240 0.000 1.173 79 D HN 0.566 nan 8.370 nan 0.000 0.467 80 T N 0.067 114.681 114.554 0.099 0.000 2.895 80 T HA 0.705 5.057 4.350 0.003 0.000 0.283 80 T C -0.402 174.354 174.700 0.092 0.000 1.014 80 T CA -0.899 61.221 62.100 0.032 0.000 1.037 80 T CB 1.247 70.114 68.868 -0.003 0.000 1.006 80 T HN 0.434 nan 8.240 nan 0.000 0.468 81 Y N -1.520 118.706 120.300 -0.123 0.000 2.662 81 Y HA 0.650 5.202 4.550 0.003 0.000 0.334 81 Y C -1.393 174.461 175.900 -0.077 0.000 1.185 81 Y CA -1.310 56.720 58.100 -0.117 0.000 1.074 81 Y CB 0.847 39.136 38.460 -0.286 0.000 1.330 81 Y HN 0.670 nan 8.280 nan 0.000 0.458 82 E N 2.586 122.854 120.200 0.114 0.000 2.197 82 E HA 0.375 4.727 4.350 0.003 0.000 0.281 82 E C -1.000 175.699 176.600 0.165 0.000 0.995 82 E CA -1.104 55.327 56.400 0.052 0.000 0.808 82 E CB 1.452 31.193 29.700 0.069 0.000 1.093 82 E HN 0.530 nan 8.360 nan 0.000 0.394 83 R N 4.836 125.388 120.500 0.088 0.000 2.310 83 R HA 0.298 4.640 4.340 0.003 0.000 0.324 83 R C -2.498 173.875 176.300 0.121 0.000 0.955 83 R CA -2.067 54.112 56.100 0.132 0.000 0.830 83 R CB 0.897 31.208 30.300 0.019 0.000 1.154 83 R HN 0.276 nan 8.270 nan 0.000 0.458 84 P HA 0.174 nan 4.420 nan 0.000 0.282 84 P C -1.562 175.723 177.300 -0.025 0.000 1.274 84 P CA -0.235 62.906 63.100 0.068 0.000 0.770 84 P CB 1.024 32.771 31.700 0.078 0.000 0.867 85 K N 3.279 123.668 120.400 -0.019 0.000 2.670 85 K HA 0.265 4.587 4.320 0.003 0.000 0.274 85 K C -1.058 175.545 176.600 0.005 0.000 1.068 85 K CA -0.317 55.873 56.287 -0.162 0.000 0.967 85 K CB 0.386 32.499 32.500 -0.644 0.000 1.297 85 K HN 0.187 nan 8.250 nan 0.000 0.477 86 D N 3.311 123.714 120.400 0.006 0.000 2.914 86 D HA -0.143 4.499 4.640 0.003 0.000 0.226 86 D C -0.474 175.818 176.300 -0.015 0.000 1.112 86 D CA 1.733 55.740 54.000 0.013 0.000 0.778 86 D CB -1.678 39.141 40.800 0.032 0.000 1.095 86 D HN 0.846 nan 8.370 nan 0.000 0.436 87 S N -3.591 112.100 115.700 -0.015 0.000 3.127 87 S HA -0.301 4.170 4.470 0.003 0.000 0.281 87 S C 0.649 175.213 174.600 -0.060 0.000 1.293 87 S CA 1.602 59.781 58.200 -0.034 0.000 1.156 87 S CB -1.390 61.788 63.200 -0.038 0.000 1.389 87 S HN 0.623 nan 8.310 nan 0.000 0.672 88 M N 0.868 120.406 119.600 -0.104 0.000 2.724 88 M HA 0.638 5.120 4.480 0.003 0.000 0.310 88 M C -0.877 175.367 176.300 -0.093 0.000 1.217 88 M CA -0.797 54.324 55.300 -0.298 0.000 0.894 88 M CB 1.228 33.352 32.600 -0.794 0.000 1.719 88 M HN 0.021 nan 8.290 nan 0.000 0.479 89 I N 0.986 121.554 120.570 -0.003 0.000 2.418 89 I HA 0.349 4.521 4.170 0.003 0.000 0.287 89 I C -1.335 174.734 176.117 -0.080 0.000 1.008 89 I CA -0.875 60.450 61.300 0.041 0.000 1.104 89 I CB 1.034 39.057 38.000 0.038 0.000 1.264 89 I HN 0.642 nan 8.210 nan 0.000 0.438 90 W N 4.332 125.573 121.300 -0.099 0.000 2.520 90 W HA 0.451 5.112 4.660 0.001 0.000 0.323 90 W C -0.020 176.396 176.519 -0.172 0.000 1.062 90 W CA -0.427 56.837 57.345 -0.135 0.000 1.215 90 W CB 0.936 30.280 29.460 -0.193 0.000 1.340 90 W HN 0.322 nan 8.180 nan 0.000 0.516 91 D N 2.751 123.171 120.400 0.034 0.000 2.359 91 D HA 0.295 4.937 4.640 0.003 0.000 0.230 91 D C -0.574 175.632 176.300 -0.156 0.000 1.118 91 D CA -0.013 53.934 54.000 -0.087 0.000 0.844 91 D CB 1.006 41.769 40.800 -0.062 0.000 1.059 91 D HN 0.159 nan 8.370 nan 0.000 0.493 92 c N 1.529 119.872 118.600 -0.429 0.000 2.454 92 c HA 0.640 5.212 4.570 0.003 0.000 0.336 92 c C 0.484 174.275 174.090 -0.499 0.000 1.189 92 c CA -0.463 55.527 56.329 -0.565 0.000 1.877 92 c CB 1.732 43.580 42.510 -1.103 0.000 2.348 92 c HN 0.497 nan 8.230 nan 0.000 0.508 93 T N 0.906 115.304 114.554 -0.259 0.000 2.841 93 T HA 0.278 4.630 4.350 0.003 0.000 0.285 93 T C -0.489 174.209 174.700 -0.004 0.000 0.991 93 T CA -0.244 61.794 62.100 -0.103 0.000 0.966 93 T CB 1.028 69.867 68.868 -0.049 0.000 0.962 93 T HN 0.872 nan 8.240 nan 0.000 0.438 94 c N 5.443 124.093 118.600 0.083 0.000 2.555 94 c HA 0.472 5.044 4.570 0.003 0.000 0.385 94 c C 1.564 175.702 174.090 0.079 0.000 1.296 94 c CA -0.394 56.006 56.329 0.119 0.000 1.757 94 c CB -2.208 40.404 42.510 0.169 0.000 2.445 94 c HN 0.967 nan 8.230 nan 0.000 0.571 95 I N 4.598 125.207 120.570 0.065 0.000 2.729 95 I HA 0.265 4.437 4.170 0.003 0.000 0.256 95 I C 2.109 178.257 176.117 0.052 0.000 1.115 95 I CA 1.189 62.518 61.300 0.048 0.000 1.446 95 I CB -0.604 37.417 38.000 0.034 0.000 1.176 95 I HN 0.974 nan 8.210 nan 0.000 0.446 96 G N 1.351 110.187 108.800 0.059 0.000 4.163 96 G HA2 -0.409 3.553 3.960 0.003 0.000 0.300 96 G HA3 -0.409 3.553 3.960 0.003 0.000 0.300 96 G C 0.902 175.827 174.900 0.042 0.000 1.488 96 G CA 0.480 45.613 45.100 0.055 0.000 1.052 96 G HN 1.198 nan 8.290 nan 0.000 0.687 97 A N 0.203 123.044 122.820 0.035 0.000 2.665 97 A HA 0.344 4.666 4.320 0.003 0.000 0.301 97 A C 2.301 179.900 177.584 0.025 0.000 1.509 97 A CA 1.907 53.960 52.037 0.027 0.000 0.789 97 A CB -1.489 17.526 19.000 0.024 0.000 1.024 97 A HN 3.160 nan 8.150 nan 0.000 0.460 98 G N -1.880 106.936 108.800 0.027 0.000 2.194 98 G HA2 -0.239 3.723 3.960 0.003 0.000 0.236 98 G HA3 -0.239 3.723 3.960 0.003 0.000 0.236 98 G C 0.405 175.319 174.900 0.023 0.000 0.987 98 G CA 0.689 45.802 45.100 0.022 0.000 0.635 98 G HN 1.494 nan 8.290 nan 0.000 0.520 99 R N -0.253 120.265 120.500 0.029 0.000 2.642 99 R HA 0.487 4.829 4.340 0.003 0.000 0.435 99 R C 1.421 177.746 176.300 0.042 0.000 1.046 99 R CA 0.196 56.314 56.100 0.030 0.000 1.103 99 R CB 0.586 30.901 30.300 0.025 0.000 1.425 99 R HN 1.228 nan 8.270 nan 0.000 0.586 100 G N 2.412 111.243 108.800 0.051 0.000 2.361 100 G HA2 -0.406 3.556 3.960 0.003 0.000 0.294 100 G HA3 -0.406 3.556 3.960 0.003 0.000 0.294 100 G C 0.120 175.065 174.900 0.075 0.000 1.004 100 G CA 0.630 45.774 45.100 0.073 0.000 0.870 100 G HN 0.414 nan 8.290 nan 0.000 0.510 101 R N -0.553 119.982 120.500 0.057 0.000 2.570 101 R HA 0.465 4.807 4.340 0.003 0.000 0.277 101 R C 0.445 176.779 176.300 0.055 0.000 1.039 101 R CA 0.205 56.334 56.100 0.048 0.000 1.065 101 R CB 0.153 30.473 30.300 0.035 0.000 0.964 101 R HN 0.332 nan 8.270 nan 0.000 0.428 102 I N 2.187 122.783 120.570 0.044 0.000 2.569 102 I HA 0.242 4.413 4.170 0.003 0.000 0.296 102 I C -0.451 175.664 176.117 -0.003 0.000 1.028 102 I CA -0.694 60.627 61.300 0.036 0.000 1.082 102 I CB 2.245 40.281 38.000 0.061 0.000 1.264 102 I HN 0.530 nan 8.210 nan 0.000 0.429 103 S N 4.324 120.010 115.700 -0.024 0.000 2.502 103 S HA 0.660 5.132 4.470 0.003 0.000 0.304 103 S C -1.109 173.454 174.600 -0.061 0.000 1.097 103 S CA -0.340 57.841 58.200 -0.031 0.000 1.045 103 S CB 0.892 64.084 63.200 -0.013 0.000 1.019 103 S HN 0.680 nan 8.310 nan 0.000 0.481 104 c N 2.802 121.385 118.600 -0.029 0.000 2.547 104 c HA 0.853 5.425 4.570 0.003 0.000 0.313 104 c C 0.134 174.382 174.090 0.264 0.000 1.191 104 c CA -0.614 55.740 56.329 0.042 0.000 1.474 104 c CB 1.201 43.670 42.510 -0.069 0.000 2.081 104 c HN 0.874 nan 8.230 nan 0.000 0.476 105 T N 1.696 116.414 114.554 0.273 0.000 2.893 105 T HA 0.580 4.932 4.350 0.003 0.000 0.293 105 T C 0.376 175.071 174.700 -0.009 0.000 1.027 105 T CA -0.502 61.720 62.100 0.203 0.000 0.988 105 T CB 0.774 69.682 68.868 0.067 0.000 1.043 105 T HN 0.672 nan 8.240 nan 0.000 0.461 106 I N 1.640 122.018 120.570 -0.320 0.000 3.904 106 I HA 0.498 4.670 4.170 0.003 0.000 0.333 106 I C 1.677 177.697 176.117 -0.161 0.000 1.361 106 I CA -0.291 60.764 61.300 -0.410 0.000 1.116 106 I CB 0.014 37.530 38.000 -0.808 0.000 1.028 106 I HN 0.511 nan 8.210 nan 0.000 0.398 107 A N 1.658 124.424 122.820 -0.090 0.000 2.209 107 A HA 0.014 4.336 4.320 0.003 0.000 0.212 107 A C 1.452 179.020 177.584 -0.028 0.000 1.158 107 A CA 0.857 52.869 52.037 -0.042 0.000 0.742 107 A CB -0.958 18.031 19.000 -0.018 0.000 0.790 107 A HN 0.676 nan 8.150 nan 0.000 0.472 108 N N -0.702 117.976 118.700 -0.036 0.000 2.314 108 N HA 0.165 4.907 4.740 0.003 0.000 0.200 108 N C 0.044 175.536 175.510 -0.030 0.000 1.135 108 N CA -0.032 53.003 53.050 -0.025 0.000 0.835 108 N CB 0.376 38.848 38.487 -0.025 0.000 0.989 108 N HN 0.365 nan 8.380 nan 0.000 0.478 109 R N -0.596 119.876 120.500 -0.047 0.000 2.817 109 R HA 0.545 4.887 4.340 0.003 0.000 0.268 109 R C -1.363 174.893 176.300 -0.072 0.000 1.027 109 R CA -0.756 55.286 56.100 -0.097 0.000 0.928 109 R CB 1.356 31.523 30.300 -0.222 0.000 1.228 109 R HN -0.020 nan 8.270 nan 0.000 0.469 110 c N 0.544 119.078 118.600 -0.110 0.000 2.435 110 c HA 0.522 5.094 4.570 0.003 0.000 0.333 110 c C -0.717 173.133 174.090 -0.399 0.000 1.202 110 c CA -0.691 55.614 56.329 -0.039 0.000 1.830 110 c CB 0.632 43.266 42.510 0.208 0.000 2.326 110 c HN 0.741 nan 8.230 nan 0.000 0.507 111 H N 0.785 119.834 119.070 -0.034 0.000 2.970 111 H HA 0.532 5.090 4.556 0.003 0.000 0.315 111 H C -0.771 174.497 175.328 -0.100 0.000 0.992 111 H CA 0.033 55.999 56.048 -0.137 0.000 1.363 111 H CB 0.949 30.608 29.762 -0.171 0.000 1.532 111 H HN 0.631 nan 8.280 nan 0.000 0.514 112 E N 1.339 121.463 120.200 -0.127 0.000 2.256 112 E HA 0.495 4.847 4.350 0.003 0.000 0.268 112 E C 0.493 176.983 176.600 -0.183 0.000 0.877 112 E CA -0.040 56.261 56.400 -0.166 0.000 0.757 112 E CB 1.384 30.893 29.700 -0.319 0.000 1.183 112 E HN 0.745 nan 8.360 nan 0.000 0.418 113 G N 2.754 111.489 108.800 -0.109 0.000 2.221 113 G HA2 -0.104 3.858 3.960 0.003 0.000 0.265 113 G HA3 -0.104 3.858 3.960 0.003 0.000 0.265 113 G C 0.972 175.814 174.900 -0.095 0.000 1.041 113 G CA 0.830 45.876 45.100 -0.089 0.000 0.807 113 G HN 1.684 nan 8.290 nan 0.000 0.502 114 G N -2.320 106.427 108.800 -0.088 0.000 2.179 114 G HA2 -0.250 3.712 3.960 0.003 0.000 0.260 114 G HA3 -0.250 3.712 3.960 0.003 0.000 0.260 114 G C 0.271 175.087 174.900 -0.140 0.000 0.977 114 G CA 1.324 46.372 45.100 -0.086 0.000 0.641 114 G HN 1.095 nan 8.290 nan 0.000 0.533 115 Q N -0.180 119.472 119.800 -0.247 0.000 2.359 115 Q HA 0.682 5.024 4.340 0.003 0.000 0.275 115 Q C -0.605 174.985 176.000 -0.683 0.000 1.082 115 Q CA -0.179 55.356 55.803 -0.446 0.000 0.849 115 Q CB 1.937 30.355 28.738 -0.534 0.000 1.377 115 Q HN 0.312 nan 8.270 nan 0.000 0.452 116 S N 0.949 116.166 115.700 -0.806 0.000 2.482 116 S HA 0.682 5.154 4.470 0.003 0.000 0.303 116 S C -1.676 172.299 174.600 -1.041 0.000 1.091 116 S CA -0.298 57.404 58.200 -0.831 0.000 1.057 116 S CB 0.349 63.323 63.200 -0.376 0.000 1.031 116 S HN 0.387 nan 8.310 nan 0.000 0.485 117 Y N 2.521 122.521 120.300 -0.500 0.000 2.361 117 Y HA 0.456 5.008 4.550 0.003 0.000 0.337 117 Y C 0.299 176.080 175.900 -0.199 0.000 0.965 117 Y CA -0.963 56.959 58.100 -0.296 0.000 1.091 117 Y CB 1.484 39.756 38.460 -0.313 0.000 1.182 117 Y HN 0.559 nan 8.280 nan 0.000 0.450 118 K N 2.623 123.053 120.400 0.051 0.000 2.168 118 K HA 0.402 4.724 4.320 0.003 0.000 0.258 118 K C -0.352 176.304 176.600 0.093 0.000 1.010 118 K CA -0.481 55.830 56.287 0.039 0.000 0.929 118 K CB 0.794 33.309 32.500 0.025 0.000 0.998 118 K HN 0.564 nan 8.250 nan 0.000 0.479 119 I N 1.932 122.539 120.570 0.061 0.000 2.741 119 I HA -0.148 4.024 4.170 0.003 0.000 0.288 119 I C 1.376 177.535 176.117 0.070 0.000 1.192 119 I CA 1.262 62.604 61.300 0.069 0.000 1.426 119 I CB -0.087 37.937 38.000 0.040 0.000 1.367 119 I HN 1.018 nan 8.210 nan 0.000 0.563 120 G N 3.935 112.782 108.800 0.078 0.000 2.234 120 G HA2 -0.222 3.740 3.960 0.003 0.000 0.235 120 G HA3 -0.222 3.740 3.960 0.003 0.000 0.235 120 G C 0.079 175.019 174.900 0.067 0.000 0.997 120 G CA -0.352 44.779 45.100 0.052 0.000 0.623 120 G HN 0.577 nan 8.290 nan 0.000 0.514 121 D N 1.710 122.187 120.400 0.128 0.000 2.400 121 D HA 0.504 5.146 4.640 0.003 0.000 0.238 121 D C 1.042 177.428 176.300 0.144 0.000 1.157 121 D CA 1.396 55.502 54.000 0.176 0.000 0.889 121 D CB 1.060 42.046 40.800 0.310 0.000 1.199 121 D HN 0.572 nan 8.370 nan 0.000 0.436 122 T N -1.484 113.136 114.554 0.109 0.000 2.908 122 T HA 0.775 5.127 4.350 0.003 0.000 0.290 122 T C -0.753 174.002 174.700 0.091 0.000 1.034 122 T CA -1.033 61.036 62.100 -0.052 0.000 1.010 122 T CB 1.380 70.185 68.868 -0.105 0.000 1.068 122 T HN 0.633 nan 8.240 nan 0.000 0.481 123 W N -0.132 121.003 121.300 -0.274 0.000 2.874 123 W HA 0.798 5.459 4.660 0.003 0.000 0.403 123 W C -1.815 174.603 176.519 -0.169 0.000 1.144 123 W CA -1.203 56.016 57.345 -0.210 0.000 1.175 123 W CB 1.098 30.375 29.460 -0.306 0.000 1.483 123 W HN 0.614 nan 8.180 nan 0.000 0.591 124 R N 1.808 122.369 120.500 0.102 0.000 2.561 124 R HA 0.680 5.022 4.340 0.003 0.000 0.297 124 R C -1.114 175.225 176.300 0.065 0.000 0.969 124 R CA -0.969 55.129 56.100 -0.003 0.000 0.879 124 R CB 2.049 32.364 30.300 0.025 0.000 1.178 124 R HN 0.815 nan 8.270 nan 0.000 0.445 125 R N 0.917 121.405 120.500 -0.021 0.000 2.829 125 R HA 0.363 4.705 4.340 0.003 0.000 0.283 125 R C -2.902 173.380 176.300 -0.030 0.000 1.013 125 R CA -1.348 54.752 56.100 0.001 0.000 0.848 125 R CB -0.559 29.765 30.300 0.039 0.000 1.291 125 R HN 0.312 nan 8.270 nan 0.000 0.496 135 E N 2.040 122.134 120.200 -0.176 0.000 2.156 135 E HA 0.598 4.950 4.350 0.003 0.000 0.279 135 E C -1.324 175.043 176.600 -0.390 0.000 0.965 135 E CA -0.308 55.934 56.400 -0.263 0.000 0.789 135 E CB 1.494 31.080 29.700 -0.191 0.000 1.098 135 E HN 0.548 nan 8.360 nan 0.000 0.397 136 c N 3.812 121.983 118.600 -0.716 0.000 2.435 136 c HA 0.734 5.306 4.570 0.003 0.000 0.333 136 c C -0.437 172.966 174.090 -1.146 0.000 1.202 136 c CA -0.794 54.919 56.329 -1.026 0.000 1.830 136 c CB 1.089 42.614 42.510 -1.642 0.000 2.326 136 c HN 0.682 nan 8.230 nan 0.000 0.507 137 V N 2.044 121.501 119.914 -0.763 0.000 2.823 137 V HA 0.592 4.714 4.120 0.003 0.000 0.312 137 V C -0.423 175.549 176.094 -0.203 0.000 1.072 137 V CA -0.479 61.532 62.300 -0.482 0.000 0.937 137 V CB 1.802 33.501 31.823 -0.206 0.000 1.013 137 V HN 1.108 nan 8.190 nan 0.000 0.430 138 c N 6.659 125.324 118.600 0.108 0.000 2.349 138 c HA 0.441 5.013 4.570 0.003 0.000 0.348 138 c C 1.344 175.522 174.090 0.146 0.000 1.223 138 c CA -0.355 56.149 56.329 0.291 0.000 1.746 138 c CB -1.456 41.272 42.510 0.364 0.000 2.360 138 c HN 0.923 nan 8.230 nan 0.000 0.533 139 L N 5.494 126.793 121.223 0.126 0.000 2.221 139 L HA 0.323 4.665 4.340 0.003 0.000 0.202 139 L C 2.078 178.978 176.870 0.049 0.000 1.074 139 L CA 1.095 55.969 54.840 0.057 0.000 0.795 139 L CB -0.865 41.207 42.059 0.021 0.000 0.960 139 L HN 1.010 nan 8.230 nan 0.000 0.458 140 G N -0.280 108.558 108.800 0.063 0.000 3.298 140 G HA2 -0.314 3.648 3.960 0.003 0.000 0.260 140 G HA3 -0.314 3.648 3.960 0.003 0.000 0.260 140 G C 0.177 175.086 174.900 0.015 0.000 1.681 140 G CA -0.016 45.111 45.100 0.044 0.000 1.094 140 G HN 0.251 nan 8.290 nan 0.000 0.575 141 N N 0.890 119.593 118.700 0.005 0.000 2.754 141 N HA -0.092 4.650 4.740 0.003 0.000 0.248 141 N C 1.684 177.189 175.510 -0.008 0.000 1.093 141 N CA 2.637 55.683 53.050 -0.007 0.000 0.699 141 N CB -1.533 36.943 38.487 -0.018 0.000 1.016 141 N HN 2.586 nan 8.380 nan 0.000 0.552 142 G N 0.188 108.986 108.800 -0.003 0.000 2.196 142 G HA2 -0.380 3.582 3.960 0.003 0.000 0.268 142 G HA3 -0.380 3.582 3.960 0.003 0.000 0.268 142 G C 0.416 175.313 174.900 -0.006 0.000 0.975 142 G CA 1.298 46.395 45.100 -0.005 0.000 0.648 142 G HN 0.759 nan 8.290 nan 0.000 0.538 143 K N -0.591 119.806 120.400 -0.004 0.000 2.734 143 K HA 0.473 4.795 4.320 0.003 0.000 0.200 143 K C 1.094 177.704 176.600 0.016 0.000 1.120 143 K CA 0.547 56.832 56.287 -0.003 0.000 1.067 143 K CB 0.221 32.711 32.500 -0.016 0.000 0.771 143 K HN 1.551 nan 8.250 nan 0.000 0.481 144 G N 1.862 110.686 108.800 0.039 0.000 2.225 144 G HA2 -0.366 3.596 3.960 0.003 0.000 0.267 144 G HA3 -0.366 3.596 3.960 0.003 0.000 0.267 144 G C -0.190 174.800 174.900 0.150 0.000 1.024 144 G CA 0.889 46.051 45.100 0.103 0.000 0.784 144 G HN 0.714 nan 8.290 nan 0.000 0.507 145 E N 0.423 120.653 120.200 0.051 0.000 2.384 145 E HA 0.420 4.772 4.350 0.003 0.000 0.266 145 E C 0.850 177.493 176.600 0.071 0.000 1.012 145 E CA -0.623 55.739 56.400 -0.064 0.000 0.901 145 E CB 0.311 29.950 29.700 -0.102 0.000 0.967 145 E HN 0.548 nan 8.360 nan 0.000 0.435 146 W N 2.304 123.637 121.300 0.056 0.000 3.029 146 W HA 0.593 5.255 4.660 0.004 0.000 0.339 146 W C -1.411 175.093 176.519 -0.026 0.000 1.198 146 W CA -1.081 56.291 57.345 0.044 0.000 1.148 146 W CB 1.149 30.713 29.460 0.174 0.000 1.451 146 W HN 0.472 nan 8.180 nan 0.000 0.564 147 T N 0.704 115.471 114.554 0.355 0.000 2.916 147 T HA 0.618 4.970 4.350 0.003 0.000 0.305 147 T C -1.464 173.347 174.700 0.185 0.000 1.119 147 T CA 0.019 62.251 62.100 0.219 0.000 1.008 147 T CB 0.997 69.875 68.868 0.017 0.000 1.129 147 T HN 0.614 nan 8.240 nan 0.000 0.480 148 c N 3.998 122.704 118.600 0.178 0.000 2.712 148 c HA 0.860 5.432 4.570 0.003 0.000 0.308 148 c C -0.614 173.469 174.090 -0.012 0.000 1.201 148 c CA -1.078 55.248 56.329 -0.006 0.000 1.554 148 c CB 1.345 43.827 42.510 -0.046 0.000 2.117 148 c HN 1.065 nan 8.230 nan 0.000 0.480 149 K N 1.189 121.549 120.400 -0.067 0.000 2.443 149 K HA 0.807 5.129 4.320 0.003 0.000 0.251 149 K C -3.253 173.310 176.600 -0.062 0.000 0.972 149 K CA -1.344 54.912 56.287 -0.052 0.000 0.833 149 K CB 1.487 33.954 32.500 -0.055 0.000 1.317 149 K HN 0.240 nan 8.250 nan 0.000 0.441 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 63.074 63.100 -0.044 0.000 0.800 150 P CB 0.000 31.683 31.700 -0.029 0.000 0.726