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 2hye_1_D DATA FIRST_RESID 19 DATA SEQUENCE KKRFEVKKWN AVALWAWDIV VDNCAIcRNH IMDLCIECQA NQASATSEEC DATA SEQUENCE TVAWGVcNHA FHFHcISRWL KTRQVcPLDN REWEFQKYGH 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 19 K HA 0.000 nan 4.320 nan 0.000 0.191 19 K C 0.000 176.584 176.600 -0.027 0.000 0.988 19 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 19 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 20 K N 2.730 123.120 120.400 -0.017 0.000 2.518 20 K HA -0.030 4.290 4.320 0.000 0.000 0.276 20 K C 0.935 177.503 176.600 -0.052 0.000 0.974 20 K CA 0.468 56.744 56.287 -0.019 0.000 0.986 20 K CB 0.262 32.773 32.500 0.019 0.000 0.901 20 K HN 0.212 nan 8.250 nan 0.000 0.497 21 R N 2.368 122.790 120.500 -0.131 0.000 2.423 21 R HA 0.162 4.503 4.340 0.000 0.000 0.248 21 R C -0.539 175.514 176.300 -0.411 0.000 1.019 21 R CA 0.123 56.044 56.100 -0.298 0.000 1.119 21 R CB -0.294 29.745 30.300 -0.434 0.000 1.176 21 R HN 0.503 nan 8.270 nan 0.000 0.526 22 F N 0.344 120.286 119.950 -0.014 0.000 3.796 22 F HA 0.038 4.566 4.527 0.001 0.000 0.450 22 F C -0.452 175.334 175.800 -0.022 0.000 0.818 22 F CA -0.953 57.038 58.000 -0.016 0.000 1.663 22 F CB 0.615 39.603 39.000 -0.019 0.000 2.576 22 F HN 0.077 nan 8.300 nan 0.000 0.809 23 E N 0.422 120.732 120.200 0.183 0.000 3.837 23 E HA 0.668 5.019 4.350 0.000 0.000 0.280 23 E C -0.827 175.783 176.600 0.015 0.000 1.282 23 E CA -0.932 55.511 56.400 0.071 0.000 1.431 23 E CB 1.255 30.981 29.700 0.043 0.000 1.509 23 E HN 0.060 nan 8.360 nan 0.000 0.728 24 V N 1.205 121.111 119.914 -0.013 0.000 2.443 24 V HA 0.167 4.288 4.120 0.000 0.000 0.293 24 V C 0.325 176.426 176.094 0.013 0.000 1.021 24 V CA -0.667 61.618 62.300 -0.025 0.000 0.848 24 V CB 1.278 33.047 31.823 -0.090 0.000 0.998 24 V HN 0.515 nan 8.190 nan 0.000 0.424 25 K N 3.701 124.121 120.400 0.032 0.000 2.020 25 K HA 0.229 4.550 4.320 0.000 0.000 0.206 25 K C 0.683 177.324 176.600 0.067 0.000 1.038 25 K CA 1.430 57.743 56.287 0.043 0.000 0.947 25 K CB 0.196 32.719 32.500 0.038 0.000 0.744 25 K HN 0.594 nan 8.250 nan 0.000 0.442 26 K N -1.278 119.172 120.400 0.083 0.000 2.221 26 K HA 0.275 4.596 4.320 0.000 0.000 0.243 26 K C -1.322 175.406 176.600 0.214 0.000 0.968 26 K CA -0.841 55.514 56.287 0.114 0.000 0.846 26 K CB 1.696 34.238 32.500 0.070 0.000 1.141 26 K HN 0.079 nan 8.250 nan 0.000 0.434 27 W N 2.688 123.977 121.300 -0.018 0.000 2.680 27 W HA 0.245 4.906 4.660 0.001 0.000 0.305 27 W C -1.494 175.013 176.519 -0.020 0.000 1.033 27 W CA -0.508 56.824 57.345 -0.021 0.000 1.242 27 W CB 0.469 29.916 29.460 -0.020 0.000 1.138 27 W HN 0.474 nan 8.180 nan 0.000 0.358 28 N N 3.735 122.308 118.700 -0.213 0.000 2.444 28 N HA 0.645 5.385 4.740 0.000 0.000 0.271 28 N C -0.348 174.836 175.510 -0.544 0.000 1.069 28 N CA 0.029 52.881 53.050 -0.331 0.000 0.965 28 N CB 1.523 39.916 38.487 -0.156 0.000 1.092 28 N HN 0.400 nan 8.380 nan 0.000 0.476 29 A N 2.270 124.719 122.820 -0.619 0.000 2.350 29 A HA 0.778 5.098 4.320 0.000 0.000 0.318 29 A C -0.644 176.759 177.584 -0.301 0.000 1.132 29 A CA -0.525 51.171 52.037 -0.568 0.000 0.811 29 A CB 1.360 19.859 19.000 -0.835 0.000 1.313 29 A HN 0.387 nan 8.150 nan 0.000 0.454 30 V N -0.395 119.395 119.914 -0.206 0.000 2.841 30 V HA 0.835 4.955 4.120 0.000 0.000 0.310 30 V C -0.065 175.971 176.094 -0.097 0.000 1.090 30 V CA -0.024 62.197 62.300 -0.132 0.000 0.930 30 V CB 1.568 33.331 31.823 -0.101 0.000 1.014 30 V HN 1.673 nan 8.190 nan 0.000 0.425 31 A N 4.092 126.868 122.820 -0.073 0.000 2.574 31 A HA 0.954 5.274 4.320 0.000 0.000 0.297 31 A C -1.689 175.880 177.584 -0.025 0.000 1.062 31 A CA -0.544 51.465 52.037 -0.045 0.000 0.686 31 A CB 1.611 20.590 19.000 -0.036 0.000 1.285 31 A HN 0.761 nan 8.150 nan 0.000 0.403 32 L N 2.407 123.610 121.223 -0.034 0.000 2.322 32 L HA 0.673 5.013 4.340 0.000 0.000 0.281 32 L C -0.114 176.744 176.870 -0.020 0.000 1.014 32 L CA -0.528 54.272 54.840 -0.067 0.000 0.815 32 L CB 1.370 43.335 42.059 -0.156 0.000 1.247 32 L HN 0.847 nan 8.230 nan 0.000 0.421 33 W N 2.351 123.557 121.300 -0.156 0.000 2.516 33 W HA 0.935 5.595 4.660 -0.000 0.000 0.343 33 W C -1.054 175.348 176.519 -0.195 0.000 1.094 33 W CA -1.181 56.055 57.345 -0.181 0.000 1.250 33 W CB 1.445 30.762 29.460 -0.238 0.000 1.308 33 W HN 0.660 nan 8.180 nan 0.000 0.588 34 A N 1.916 124.686 122.820 -0.084 0.000 2.594 34 A HA 0.608 4.928 4.320 0.000 0.000 0.295 34 A C -2.042 175.535 177.584 -0.011 0.000 1.071 34 A CA -1.031 50.857 52.037 -0.248 0.000 0.685 34 A CB 0.444 19.423 19.000 -0.035 0.000 1.285 34 A HN 0.662 nan 8.150 nan 0.000 0.405 35 W N 0.827 122.120 121.300 -0.012 0.000 2.210 35 W HA 0.367 5.027 4.660 0.000 0.000 0.330 35 W C 0.088 176.609 176.519 0.003 0.000 1.334 35 W CA 0.716 58.056 57.345 -0.010 0.000 1.227 35 W CB 0.480 29.733 29.460 -0.345 0.000 1.178 35 W HN 0.713 nan 8.180 nan 0.000 0.560 36 D N 4.076 124.645 120.400 0.281 0.000 2.365 36 D HA 0.174 4.814 4.640 0.000 0.000 0.237 36 D C -0.770 175.627 176.300 0.161 0.000 1.190 36 D CA -0.148 53.952 54.000 0.167 0.000 0.867 36 D CB 0.216 41.096 40.800 0.133 0.000 1.050 36 D HN 0.334 nan 8.370 nan 0.000 0.491 37 I N 5.530 126.163 120.570 0.106 0.000 2.503 37 I HA 0.181 4.351 4.170 0.000 0.000 0.277 37 I C -0.237 175.897 176.117 0.028 0.000 1.078 37 I CA -1.087 60.253 61.300 0.066 0.000 1.184 37 I CB 0.478 38.499 38.000 0.035 0.000 1.353 37 I HN 0.259 nan 8.210 nan 0.000 0.490 38 V N 4.723 124.659 119.914 0.037 0.000 3.527 38 V HA -0.240 3.881 4.120 0.000 0.000 0.280 38 V C 0.903 177.012 176.094 0.025 0.000 1.401 38 V CA 0.665 62.983 62.300 0.030 0.000 1.419 38 V CB -1.628 30.208 31.823 0.022 0.000 0.830 38 V HN 0.846 nan 8.190 nan 0.000 0.367 39 V N 2.170 122.107 119.914 0.039 0.000 4.654 39 V HA -0.323 3.797 4.120 0.000 0.000 0.261 39 V C 1.064 177.177 176.094 0.032 0.000 0.471 39 V CA 1.713 64.049 62.300 0.059 0.000 0.802 39 V CB -2.749 29.118 31.823 0.073 0.000 0.768 39 V HN 2.424 nan 8.190 nan 0.000 1.286 40 D N -1.048 119.343 120.400 -0.014 0.000 2.916 40 D HA -0.246 4.394 4.640 0.000 0.000 0.211 40 D C -0.117 176.074 176.300 -0.183 0.000 1.260 40 D CA 1.590 55.530 54.000 -0.100 0.000 0.711 40 D CB -1.308 39.423 40.800 -0.116 0.000 0.915 40 D HN 0.848 nan 8.370 nan 0.000 0.391 41 N N 0.027 118.659 118.700 -0.114 0.000 2.518 41 N HA 0.253 4.993 4.740 0.000 0.000 0.283 41 N C 0.463 175.877 175.510 -0.160 0.000 1.119 41 N CA -0.826 52.165 53.050 -0.098 0.000 0.983 41 N CB 0.995 39.454 38.487 -0.046 0.000 1.139 41 N HN 0.624 nan 8.380 nan 0.000 0.465 42 C N 2.559 121.755 119.300 -0.173 0.000 2.608 42 C HA 0.060 4.520 4.460 0.000 0.000 0.407 42 C C 1.558 176.443 174.990 -0.175 0.000 1.322 42 C CA 0.052 58.870 59.018 -0.334 0.000 1.778 42 C CB -0.655 26.739 27.740 -0.576 0.000 2.654 42 C HN 0.775 nan 8.230 nan 0.000 0.622 43 A N 3.814 126.567 122.820 -0.110 0.000 2.288 43 A HA 0.301 4.621 4.320 0.000 0.000 0.216 43 A C 1.631 179.176 177.584 -0.065 0.000 1.199 43 A CA 0.269 52.270 52.037 -0.059 0.000 0.891 43 A CB -0.126 18.846 19.000 -0.046 0.000 0.923 43 A HN 0.875 nan 8.150 nan 0.000 0.500 44 I N -0.584 119.934 120.570 -0.087 0.000 3.708 44 I HA -0.073 4.097 4.170 0.000 0.000 0.302 44 I C 1.491 177.539 176.117 -0.114 0.000 1.255 44 I CA 0.758 61.951 61.300 -0.177 0.000 1.362 44 I CB 0.532 38.352 38.000 -0.301 0.000 1.100 44 I HN 0.544 nan 8.210 nan 0.000 0.434 45 c N -0.634 117.902 118.600 -0.107 0.000 3.559 45 c HA 0.311 4.881 4.570 0.000 0.000 0.314 45 c C 1.193 175.256 174.090 -0.045 0.000 1.419 45 c CA -0.712 55.581 56.329 -0.060 0.000 1.775 45 c CB -0.719 41.772 42.510 -0.031 0.000 2.430 45 c HN 0.559 nan 8.230 nan 0.000 0.686 46 R N 2.887 123.345 120.500 -0.069 0.000 2.879 46 R HA -0.230 4.110 4.340 0.000 0.000 0.241 46 R C -0.465 175.837 176.300 0.003 0.000 0.845 46 R CA 1.545 57.621 56.100 -0.039 0.000 0.599 46 R CB -2.598 27.685 30.300 -0.028 0.000 1.213 46 R HN 0.858 nan 8.270 nan 0.000 0.510 47 N N 0.118 118.831 118.700 0.022 0.000 2.014 47 N HA 0.150 4.890 4.740 0.000 0.000 0.135 47 N C -0.403 175.190 175.510 0.137 0.000 1.468 47 N CA -0.709 52.396 53.050 0.091 0.000 1.088 47 N CB 0.286 38.851 38.487 0.129 0.000 1.197 47 N HN 0.406 nan 8.380 nan 0.000 0.312 48 H N -0.303 118.812 119.070 0.075 0.000 2.572 48 H HA 0.306 4.863 4.556 0.001 0.000 0.359 48 H C 0.800 176.246 175.328 0.196 0.000 1.134 48 H CA -0.611 55.490 56.048 0.088 0.000 1.187 48 H CB 1.051 30.858 29.762 0.074 0.000 1.597 48 H HN 0.318 nan 8.280 nan 0.000 0.524 49 I N 3.427 123.869 120.570 -0.213 0.000 2.315 49 I HA -0.188 3.982 4.170 0.000 0.000 0.251 49 I C 0.792 177.068 176.117 0.266 0.000 1.125 49 I CA 1.681 63.007 61.300 0.044 0.000 1.392 49 I CB -0.492 37.427 38.000 -0.136 0.000 1.065 49 I HN 0.736 nan 8.210 nan 0.000 0.424 50 M N -1.075 118.629 119.600 0.173 0.000 2.236 50 M HA 0.453 4.933 4.480 0.000 0.000 0.228 50 M C -1.134 175.256 176.300 0.151 0.000 0.906 50 M CA -0.196 55.164 55.300 0.101 0.000 0.761 50 M CB 1.360 33.897 32.600 -0.104 0.000 1.439 50 M HN -0.166 nan 8.290 nan 0.000 0.394 51 D N 3.803 124.249 120.400 0.076 0.000 2.296 51 D HA 0.226 4.866 4.640 0.000 0.000 0.224 51 D C 0.070 176.383 176.300 0.021 0.000 1.324 51 D CA -0.094 53.942 54.000 0.059 0.000 0.940 51 D CB 1.257 42.135 40.800 0.130 0.000 1.492 51 D HN 0.504 nan 8.370 nan 0.000 0.531 52 L N 0.099 121.287 121.223 -0.059 0.000 6.667 52 L HA -0.392 3.948 4.340 0.000 0.000 0.054 52 L C 1.707 178.575 176.870 -0.004 0.000 1.557 52 L CA 1.744 56.563 54.840 -0.036 0.000 1.756 52 L CB -2.088 39.987 42.059 0.026 0.000 2.627 52 L HN 0.775 nan 8.230 nan 0.000 1.029 53 C N -3.924 115.450 119.300 0.124 0.000 3.614 53 C HA 0.652 5.112 4.460 0.000 0.000 0.095 53 C C 1.645 176.743 174.990 0.180 0.000 2.706 53 C CA 0.156 59.344 59.018 0.283 0.000 1.175 53 C CB 1.355 29.356 27.740 0.434 0.000 2.332 53 C HN 0.719 nan 8.230 nan 0.000 0.505 54 I N -0.268 120.392 120.570 0.151 0.000 3.663 54 I HA 0.088 4.258 4.170 0.000 0.000 0.263 54 I C 2.391 178.560 176.117 0.087 0.000 1.104 54 I CA 0.092 61.450 61.300 0.096 0.000 1.426 54 I CB -0.208 37.835 38.000 0.072 0.000 1.771 54 I HN 0.496 nan 8.210 nan 0.000 0.402 55 E N 0.708 120.966 120.200 0.096 0.000 2.086 55 E HA -0.284 4.066 4.350 0.000 0.000 0.200 55 E C 2.112 178.770 176.600 0.096 0.000 1.012 55 E CA 2.152 58.598 56.400 0.076 0.000 0.812 55 E CB -0.117 29.619 29.700 0.060 0.000 0.743 55 E HN 0.561 nan 8.360 nan 0.000 0.453 56 C N 0.155 119.545 119.300 0.150 0.000 2.518 56 C HA -0.059 4.401 4.460 0.000 0.000 0.279 56 C C 2.708 177.749 174.990 0.085 0.000 1.279 56 C CA 0.432 59.531 59.018 0.136 0.000 1.703 56 C CB -0.758 27.078 27.740 0.160 0.000 2.072 56 C HN 0.432 nan 8.230 nan 0.000 0.487 57 Q N 1.497 121.347 119.800 0.082 0.000 2.290 57 Q HA -0.077 4.263 4.340 0.000 0.000 0.211 57 Q C 0.513 176.541 176.000 0.047 0.000 0.991 57 Q CA 1.595 57.434 55.803 0.060 0.000 0.893 57 Q CB -0.296 28.482 28.738 0.066 0.000 0.913 57 Q HN 0.691 nan 8.270 nan 0.000 0.428 58 A N 0.726 123.574 122.820 0.048 0.000 2.291 58 A HA 0.439 4.759 4.320 0.000 0.000 0.311 58 A C -0.909 176.695 177.584 0.034 0.000 1.224 58 A CA -0.779 51.279 52.037 0.035 0.000 0.821 58 A CB 0.554 19.573 19.000 0.031 0.000 1.172 58 A HN 0.251 nan 8.150 nan 0.000 0.494 59 N N 2.844 121.561 118.700 0.028 0.000 2.498 59 N HA -0.040 4.700 4.740 0.000 0.000 0.277 59 N C 0.755 176.277 175.510 0.019 0.000 1.208 59 N CA 0.319 53.384 53.050 0.025 0.000 1.029 59 N CB 1.037 39.537 38.487 0.022 0.000 1.403 59 N HN 0.909 nan 8.380 nan 0.000 0.500 60 Q N 1.974 121.785 119.800 0.019 0.000 1.962 60 Q HA 0.130 4.470 4.340 0.000 0.000 0.204 60 Q C 0.551 176.557 176.000 0.010 0.000 0.979 60 Q CA 0.908 56.719 55.803 0.012 0.000 0.847 60 Q CB 0.185 28.929 28.738 0.009 0.000 0.906 60 Q HN 0.507 nan 8.270 nan 0.000 0.458 61 A N 0.140 122.965 122.820 0.009 0.000 2.701 61 A HA 0.237 4.557 4.320 0.000 0.000 0.241 61 A C -0.264 177.326 177.584 0.010 0.000 1.231 61 A CA 0.119 52.160 52.037 0.007 0.000 1.003 61 A CB 0.719 19.720 19.000 0.002 0.000 1.281 61 A HN 0.316 nan 8.150 nan 0.000 0.600 62 S N 0.420 116.128 115.700 0.014 0.000 2.594 62 S HA 0.700 5.170 4.470 0.000 0.000 0.322 62 S C -0.201 174.423 174.600 0.040 0.000 1.085 62 S CA 0.142 58.354 58.200 0.020 0.000 1.116 62 S CB 1.248 64.451 63.200 0.005 0.000 0.979 62 S HN 1.135 nan 8.310 nan 0.000 0.465 63 A N 2.678 125.524 122.820 0.043 0.000 2.923 63 A HA 0.639 4.959 4.320 0.000 0.000 0.343 63 A C 0.517 178.139 177.584 0.064 0.000 1.199 63 A CA -0.529 51.538 52.037 0.050 0.000 0.878 63 A CB 0.071 19.091 19.000 0.034 0.000 1.104 63 A HN 0.928 nan 8.150 nan 0.000 0.483 64 T N -0.480 114.135 114.554 0.102 0.000 3.460 64 T HA 0.085 4.435 4.350 0.000 0.000 0.304 64 T C 1.392 176.188 174.700 0.160 0.000 0.991 64 T CA 0.701 62.882 62.100 0.134 0.000 0.975 64 T CB -0.810 68.161 68.868 0.172 0.000 1.196 64 T HN 0.841 nan 8.240 nan 0.000 0.490 65 S N 0.522 116.286 115.700 0.106 0.000 2.493 65 S HA -0.085 4.386 4.470 0.000 0.000 0.243 65 S C 1.572 176.176 174.600 0.006 0.000 0.991 65 S CA 0.638 58.874 58.200 0.061 0.000 0.957 65 S CB -0.257 62.969 63.200 0.042 0.000 0.756 65 S HN 0.554 nan 8.310 nan 0.000 0.521 66 E N 1.563 121.774 120.200 0.018 0.000 2.152 66 E HA -0.045 4.305 4.350 0.000 0.000 0.192 66 E C 1.326 177.909 176.600 -0.028 0.000 0.983 66 E CA 0.732 57.129 56.400 -0.005 0.000 0.818 66 E CB -0.270 29.433 29.700 0.006 0.000 0.758 66 E HN 0.821 nan 8.360 nan 0.000 0.467 67 E N 0.372 120.562 120.200 -0.017 0.000 2.320 67 E HA 0.046 4.396 4.350 0.000 0.000 0.234 67 E C -0.976 175.509 176.600 -0.192 0.000 1.290 67 E CA -0.231 56.142 56.400 -0.045 0.000 1.545 67 E CB -0.140 29.601 29.700 0.069 0.000 1.379 67 E HN -0.053 nan 8.360 nan 0.000 0.437 68 C N 1.657 120.832 119.300 -0.208 0.000 2.250 68 C HA 0.498 4.958 4.460 0.000 0.000 0.319 68 C C 0.293 175.187 174.990 -0.160 0.000 1.124 68 C CA -0.216 58.623 59.018 -0.299 0.000 1.527 68 C CB -0.878 26.693 27.740 -0.282 0.000 2.001 68 C HN 0.560 nan 8.230 nan 0.000 0.435 69 T N 2.117 116.646 114.554 -0.042 0.000 2.693 69 T HA 0.698 5.048 4.350 0.000 0.000 0.278 69 T C -0.575 174.244 174.700 0.199 0.000 0.994 69 T CA -0.651 61.487 62.100 0.063 0.000 1.033 69 T CB 0.939 69.880 68.868 0.122 0.000 1.342 69 T HN 0.262 nan 8.240 nan 0.000 0.538 70 V N 0.800 120.869 119.914 0.258 0.000 2.539 70 V HA 0.732 4.852 4.120 0.000 0.000 0.292 70 V C 0.279 176.594 176.094 0.368 0.000 1.045 70 V CA -0.626 61.840 62.300 0.278 0.000 0.945 70 V CB 0.991 32.915 31.823 0.168 0.000 0.993 70 V HN 1.259 nan 8.190 nan 0.000 0.464 71 A N 3.792 126.838 122.820 0.377 0.000 2.371 71 A HA 0.824 5.144 4.320 0.000 0.000 0.311 71 A C -1.645 176.197 177.584 0.430 0.000 1.068 71 A CA -0.545 51.785 52.037 0.488 0.000 0.744 71 A CB 0.930 20.413 19.000 0.805 0.000 1.239 71 A HN 0.755 nan 8.150 nan 0.000 0.435 72 W N 1.067 122.510 121.300 0.238 0.000 2.627 72 W HA 0.633 5.293 4.660 -0.000 0.000 0.339 72 W C 0.605 177.075 176.519 -0.082 0.000 1.058 72 W CA 0.035 57.468 57.345 0.147 0.000 1.223 72 W CB 1.968 31.412 29.460 -0.026 0.000 1.389 72 W HN 0.983 nan 8.180 nan 0.000 0.541 73 G N -0.124 108.562 108.800 -0.189 0.000 2.705 73 G HA2 0.424 4.384 3.960 0.000 0.000 0.299 73 G HA3 0.424 4.384 3.960 0.000 0.000 0.299 73 G C 0.092 174.767 174.900 -0.375 0.000 1.315 73 G CA -0.746 43.707 45.100 -1.079 0.000 1.045 73 G HN 0.351 nan 8.290 nan 0.000 0.517 74 V N 0.178 119.868 119.914 -0.374 0.000 2.548 74 V HA -0.165 3.956 4.120 0.000 0.000 0.249 74 V C 3.074 179.194 176.094 0.043 0.000 1.055 74 V CA 1.759 63.992 62.300 -0.112 0.000 1.065 74 V CB -0.971 30.800 31.823 -0.087 0.000 0.681 74 V HN 0.916 nan 8.190 nan 0.000 0.462 75 c N 0.329 118.979 118.600 0.083 0.000 2.437 75 c HA 0.042 4.612 4.570 0.000 0.000 0.283 75 c C 1.830 176.214 174.090 0.490 0.000 1.424 75 c CA 0.489 56.994 56.329 0.294 0.000 1.782 75 c CB -1.663 41.023 42.510 0.295 0.000 1.833 75 c HN 0.782 nan 8.230 nan 0.000 0.532 76 N N -1.489 117.410 118.700 0.332 0.000 2.984 76 N HA -0.188 4.552 4.740 0.000 0.000 0.227 76 N C -0.525 175.216 175.510 0.385 0.000 0.903 76 N CA 1.244 54.490 53.050 0.327 0.000 0.995 76 N CB -2.320 36.249 38.487 0.137 0.000 1.065 76 N HN 0.875 nan 8.380 nan 0.000 0.585 77 H N 0.105 119.341 119.070 0.278 0.000 2.511 77 H HA 0.694 5.251 4.556 0.000 0.000 0.346 77 H C 0.527 175.633 175.328 -0.370 0.000 1.128 77 H CA 0.516 56.513 56.048 -0.084 0.000 1.342 77 H CB 1.365 30.901 29.762 -0.377 0.000 1.470 77 H HN 0.360 nan 8.280 nan 0.000 0.546 78 A N 2.531 124.922 122.820 -0.716 0.000 2.299 78 A HA 0.786 5.107 4.320 0.000 0.000 0.332 78 A C -1.261 175.771 177.584 -0.920 0.000 1.131 78 A CA -0.407 51.143 52.037 -0.811 0.000 0.844 78 A CB 0.709 18.735 19.000 -1.624 0.000 1.251 78 A HN 0.544 nan 8.150 nan 0.000 0.486 79 F N -1.967 117.898 119.950 -0.142 0.000 2.779 79 F HA 0.343 4.870 4.527 0.001 0.000 0.316 79 F C 0.018 175.853 175.800 0.059 0.000 1.164 79 F CA -0.660 57.258 58.000 -0.137 0.000 0.924 79 F CB 0.956 39.812 39.000 -0.239 0.000 1.348 79 F HN 0.644 nan 8.300 nan 0.000 0.467 80 H N 0.936 120.121 119.070 0.192 0.000 2.848 80 H HA 0.055 4.612 4.556 0.000 0.000 0.341 80 H C 0.664 176.149 175.328 0.261 0.000 1.060 80 H CA -0.142 56.017 56.048 0.186 0.000 1.444 80 H CB 0.959 30.802 29.762 0.136 0.000 1.446 80 H HN 0.692 nan 8.280 nan 0.000 0.583 81 F N 2.912 123.058 119.950 0.326 0.000 2.192 81 F HA -0.276 4.251 4.527 0.000 0.000 0.301 81 F C 1.823 177.863 175.800 0.401 0.000 1.079 81 F CA 1.621 59.852 58.000 0.385 0.000 1.303 81 F CB -0.072 39.143 39.000 0.359 0.000 1.024 81 F HN 0.640 nan 8.300 nan 0.000 0.494 82 H N -1.386 117.807 119.070 0.205 0.000 2.265 82 H HA -0.048 4.509 4.556 0.000 0.000 0.305 82 H C 0.795 176.117 175.328 -0.010 0.000 1.054 82 H CA 0.799 56.887 56.048 0.066 0.000 1.296 82 H CB -0.611 29.241 29.762 0.150 0.000 1.395 82 H HN 0.047 nan 8.280 nan 0.000 0.502 83 c N 2.959 121.677 118.600 0.198 0.000 2.833 83 c HA -0.013 4.558 4.570 0.000 0.000 0.394 83 c C 1.420 175.437 174.090 -0.123 0.000 1.136 83 c CA 0.296 56.638 56.329 0.021 0.000 1.250 83 c CB -1.965 40.537 42.510 -0.012 0.000 1.848 83 c HN 0.600 nan 8.230 nan 0.000 0.572 84 I N 0.734 121.192 120.570 -0.187 0.000 5.046 84 I HA -0.118 4.052 4.170 0.000 0.000 0.319 84 I C 1.829 177.745 176.117 -0.335 0.000 0.611 84 I CA 0.663 61.727 61.300 -0.393 0.000 1.607 84 I CB -1.231 36.446 38.000 -0.539 0.000 3.211 84 I HN 0.382 nan 8.210 nan 0.000 1.015 85 S N 1.425 116.956 115.700 -0.282 0.000 2.453 85 S HA 0.022 4.492 4.470 0.000 0.000 0.231 85 S C 1.655 176.154 174.600 -0.168 0.000 1.005 85 S CA 1.135 59.180 58.200 -0.257 0.000 0.949 85 S CB -0.125 62.840 63.200 -0.392 0.000 0.774 85 S HN 0.353 nan 8.310 nan 0.000 0.510 86 R N -0.298 120.117 120.500 -0.141 0.000 2.055 86 R HA -0.030 4.310 4.340 0.000 0.000 0.226 86 R C 1.679 177.917 176.300 -0.103 0.000 1.135 86 R CA 0.984 57.022 56.100 -0.103 0.000 0.959 86 R CB -0.278 29.979 30.300 -0.072 0.000 0.854 86 R HN 0.463 nan 8.270 nan 0.000 0.431 87 W N 1.090 122.221 121.300 -0.282 0.000 2.782 87 W HA -0.092 4.569 4.660 0.001 0.000 0.248 87 W C 0.734 177.070 176.519 -0.304 0.000 1.265 87 W CA 0.968 58.129 57.345 -0.307 0.000 1.316 87 W CB 0.089 29.293 29.460 -0.427 0.000 1.140 87 W HN 0.154 nan 8.180 nan 0.000 0.665 88 L N -0.850 120.253 121.223 -0.201 0.000 2.537 88 L HA 0.058 4.398 4.340 0.000 0.000 0.224 88 L C 2.360 179.106 176.870 -0.207 0.000 1.065 88 L CA 0.233 54.945 54.840 -0.214 0.000 0.860 88 L CB -0.462 41.502 42.059 -0.158 0.000 1.086 88 L HN -0.275 nan 8.230 nan 0.000 0.482 89 K N 0.351 120.642 120.400 -0.182 0.000 1.991 89 K HA -0.182 4.138 4.320 0.000 0.000 0.212 89 K C 2.099 178.583 176.600 -0.195 0.000 1.049 89 K CA 2.244 58.443 56.287 -0.147 0.000 0.932 89 K CB -0.505 31.921 32.500 -0.123 0.000 0.717 89 K HN 0.460 nan 8.250 nan 0.000 0.441 90 T N -0.230 114.158 114.554 -0.276 0.000 2.558 90 T HA -0.146 4.204 4.350 0.000 0.000 0.247 90 T C 1.574 176.047 174.700 -0.378 0.000 1.146 90 T CA 0.515 62.426 62.100 -0.316 0.000 1.289 90 T CB -0.211 68.428 68.868 -0.381 0.000 0.905 90 T HN 0.120 nan 8.240 nan 0.000 0.397 91 R N 1.381 121.506 120.500 -0.625 0.000 2.562 91 R HA 0.344 4.685 4.340 0.000 0.000 0.217 91 R C 0.222 176.258 176.300 -0.440 0.000 1.234 91 R CA -0.098 55.651 56.100 -0.585 0.000 1.027 91 R CB 0.289 30.093 30.300 -0.826 0.000 1.525 91 R HN 0.792 nan 8.270 nan 0.000 0.527 92 Q N -0.420 119.218 119.800 -0.270 0.000 2.354 92 Q HA 0.245 4.585 4.340 0.000 0.000 0.276 92 Q C -1.659 174.435 176.000 0.156 0.000 0.774 92 Q CA -0.480 55.301 55.803 -0.036 0.000 1.046 92 Q CB 0.674 29.399 28.738 -0.021 0.000 1.381 92 Q HN 0.245 nan 8.270 nan 0.000 0.378 93 V N -2.238 117.894 119.914 0.364 0.000 2.610 93 V HA 0.417 4.538 4.120 0.000 0.000 0.298 93 V C 0.422 176.712 176.094 0.327 0.000 1.067 93 V CA -1.232 61.284 62.300 0.360 0.000 0.894 93 V CB 0.843 32.802 31.823 0.227 0.000 1.015 93 V HN 0.497 nan 8.190 nan 0.000 0.432 94 c N 9.096 127.848 118.600 0.253 0.000 0.986 94 c HA 0.027 4.597 4.570 0.000 0.000 0.516 94 c C -0.459 173.495 174.090 -0.227 0.000 1.308 94 c CA 0.530 56.918 56.329 0.099 0.000 1.877 94 c CB -0.742 41.972 42.510 0.339 0.000 3.376 94 c HN 0.903 nan 8.230 nan 0.000 0.586 95 P HA 0.115 nan 4.420 nan 0.000 0.237 95 P C 0.549 177.576 177.300 -0.455 0.000 1.701 95 P CA 0.917 63.511 63.100 -0.844 0.000 0.955 95 P CB -0.252 30.334 31.700 -1.857 0.000 1.937 96 L N -1.770 119.259 121.223 -0.324 0.000 2.899 96 L HA 0.127 4.467 4.340 0.000 0.000 0.329 96 L C 0.235 176.889 176.870 -0.359 0.000 1.061 96 L CA 0.111 54.719 54.840 -0.387 0.000 1.569 96 L CB 0.054 41.736 42.059 -0.629 0.000 2.617 96 L HN 0.030 nan 8.230 nan 0.000 0.549 97 D N -0.791 119.462 120.400 -0.246 0.000 2.567 97 D HA 0.314 4.954 4.640 0.000 0.000 0.275 97 D C 0.082 176.366 176.300 -0.027 0.000 1.195 97 D CA -0.322 53.613 54.000 -0.109 0.000 1.087 97 D CB 0.945 41.743 40.800 -0.004 0.000 1.165 97 D HN -0.007 nan 8.370 nan 0.000 0.609 98 N N -1.465 117.254 118.700 0.032 0.000 2.266 98 N HA 0.042 4.782 4.740 0.000 0.000 0.217 98 N C -0.386 175.176 175.510 0.087 0.000 1.211 98 N CA -0.259 52.824 53.050 0.055 0.000 0.881 98 N CB 1.102 39.614 38.487 0.041 0.000 1.153 98 N HN -0.103 nan 8.380 nan 0.000 0.489 99 R N 3.317 123.876 120.500 0.097 0.000 2.633 99 R HA -0.037 4.304 4.340 0.000 0.000 0.357 99 R C -0.263 176.121 176.300 0.141 0.000 0.923 99 R CA 0.291 56.458 56.100 0.112 0.000 1.046 99 R CB -0.418 29.957 30.300 0.126 0.000 0.924 99 R HN 0.233 nan 8.270 nan 0.000 0.413 100 E N 4.058 124.335 120.200 0.129 0.000 2.694 100 E HA -0.238 4.112 4.350 0.000 0.000 0.250 100 E C 0.054 176.772 176.600 0.196 0.000 0.963 100 E CA 0.141 56.638 56.400 0.162 0.000 0.949 100 E CB 0.354 30.123 29.700 0.114 0.000 0.911 100 E HN 0.502 nan 8.360 nan 0.000 0.500 101 W N 2.653 123.969 121.300 0.027 0.000 2.275 101 W HA -0.121 4.539 4.660 -0.001 0.000 0.353 101 W C 0.656 177.162 176.519 -0.022 0.000 1.277 101 W CA 0.996 58.330 57.345 -0.018 0.000 1.347 101 W CB 0.528 29.929 29.460 -0.098 0.000 1.220 101 W HN 0.843 nan 8.180 nan 0.000 0.613 102 E N 1.068 120.912 120.200 -0.593 0.000 2.439 102 E HA 0.009 4.360 4.350 0.000 0.000 0.185 102 E C 0.481 176.965 176.600 -0.193 0.000 0.959 102 E CA -0.078 56.183 56.400 -0.231 0.000 1.481 102 E CB -0.198 29.441 29.700 -0.101 0.000 2.277 102 E HN 0.486 nan 8.360 nan 0.000 0.950 103 F N 0.509 119.999 119.950 -0.767 0.000 2.271 103 F HA -0.246 4.281 4.527 0.000 0.000 0.353 103 F C 0.490 176.163 175.800 -0.211 0.000 0.587 103 F CA 0.345 58.154 58.000 -0.317 0.000 1.803 103 F CB -0.627 38.429 39.000 0.094 0.000 2.380 103 F HN 0.061 nan 8.300 nan 0.000 0.271 104 Q N 1.324 121.126 119.800 0.002 0.000 2.588 104 Q HA -0.121 4.219 4.340 0.000 0.000 0.199 104 Q C 0.152 176.117 176.000 -0.059 0.000 0.902 104 Q CA 1.573 57.362 55.803 -0.023 0.000 1.067 104 Q CB -0.247 28.455 28.738 -0.059 0.000 1.062 104 Q HN 0.371 nan 8.270 nan 0.000 0.590 105 K N -0.613 119.703 120.400 -0.141 0.000 2.795 105 K HA 0.093 4.413 4.320 0.000 0.000 0.303 105 K C -2.100 174.426 176.600 -0.123 0.000 1.196 105 K CA -0.354 55.872 56.287 -0.101 0.000 1.033 105 K CB 0.255 32.674 32.500 -0.135 0.000 1.375 105 K HN -0.047 nan 8.250 nan 0.000 0.420 106 Y N 1.646 122.053 120.300 0.179 0.000 2.446 106 Y HA 0.791 5.341 4.550 0.000 0.000 0.338 106 Y C 0.780 176.793 175.900 0.188 0.000 1.055 106 Y CA 0.193 58.418 58.100 0.207 0.000 1.101 106 Y CB 2.601 41.081 38.460 0.034 0.000 1.221 106 Y HN 0.840 nan 8.280 nan 0.000 0.460 107 G N 0.876 109.904 108.800 0.381 0.000 2.697 107 G HA2 -0.030 3.930 3.960 0.000 0.000 0.684 107 G HA3 -0.030 3.930 3.960 0.000 0.000 0.684 107 G C -1.431 173.706 174.900 0.395 0.000 1.274 107 G CA -1.180 44.098 45.100 0.296 0.000 0.806 107 G HN 0.951 nan 8.290 nan 0.000 0.644 108 H N 0.000 119.210 119.070 0.233 0.000 2.539 108 H HA 0.000 4.556 4.556 0.000 0.000 0.296 108 H CA 0.000 56.196 56.048 0.247 0.000 1.023 108 H CB 0.000 29.848 29.762 0.142 0.000 1.292 108 H HN 0.000 nan 8.280 nan 0.000 0.496