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 3pcy_1_A DATA FIRST_RESID 1 DATA SEQUENCE IDVLLGADDG SLAFVPSEFS ISPGEKIVFK NNAGFPHNIV FDEDSIPSGV DATA SEQUENCE DASKISMSEE DLLNAKGETF EVALSNKGEY SFYCSPHQGA GMVGKVTVN 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 175.930 176.117 -0.312 0.000 1.063 1 I CA 0.000 61.153 61.300 -0.246 0.000 1.566 1 I CB 0.000 37.820 38.000 -0.301 0.000 1.214 2 D N 6.134 126.371 120.400 -0.272 0.000 2.193 2 D HA 0.571 5.211 4.640 0.000 0.000 0.244 2 D C -0.826 175.303 176.300 -0.285 0.000 1.064 2 D CA -0.041 53.813 54.000 -0.242 0.000 0.845 2 D CB 2.616 43.335 40.800 -0.135 0.000 1.148 2 D HN 0.178 nan 8.370 nan 0.000 0.464 3 V N 3.062 122.812 119.914 -0.274 0.000 2.487 3 V HA 0.309 4.430 4.120 0.000 0.000 0.298 3 V C 0.149 176.292 176.094 0.081 0.000 1.028 3 V CA -0.835 61.376 62.300 -0.149 0.000 0.860 3 V CB 1.605 33.255 31.823 -0.289 0.000 0.991 3 V HN 0.350 nan 8.190 nan 0.000 0.427 4 L N 5.488 126.775 121.223 0.106 0.000 2.349 4 L HA 0.451 4.791 4.340 0.000 0.000 0.275 4 L C -0.338 176.620 176.870 0.147 0.000 1.115 4 L CA -0.351 54.562 54.840 0.122 0.000 0.820 4 L CB 0.754 42.855 42.059 0.070 0.000 1.135 4 L HN 0.443 nan 8.230 nan 0.000 0.445 5 L N 3.821 125.098 121.223 0.091 0.000 2.288 5 L HA 0.557 4.897 4.340 0.000 0.000 0.283 5 L C 0.540 177.246 176.870 -0.274 0.000 1.072 5 L CA -0.350 54.368 54.840 -0.204 0.000 0.862 5 L CB 0.458 42.454 42.059 -0.106 0.000 1.245 5 L HN 0.890 nan 8.230 nan 0.000 0.432 6 G N 2.163 110.763 108.800 -0.333 0.000 3.055 6 G HA2 0.110 4.070 3.960 0.000 0.000 0.686 6 G HA3 0.110 4.070 3.960 0.000 0.000 0.686 6 G C -0.363 174.514 174.900 -0.039 0.000 1.087 6 G CA -0.491 44.535 45.100 -0.123 0.000 0.779 6 G HN 0.845 nan 8.290 nan 0.000 0.599 7 A N 1.457 124.255 122.820 -0.037 0.000 2.313 7 A HA 0.660 4.980 4.320 0.000 0.000 0.261 7 A C 1.273 178.851 177.584 -0.010 0.000 1.090 7 A CA 0.610 52.641 52.037 -0.011 0.000 0.807 7 A CB 0.359 19.353 19.000 -0.010 0.000 1.055 7 A HN 0.747 nan 8.150 nan 0.000 0.492 8 D N -0.070 120.330 120.400 0.000 0.000 2.350 8 D HA -0.082 4.558 4.640 0.000 0.000 0.216 8 D C 0.651 176.943 176.300 -0.013 0.000 0.968 8 D CA 1.495 55.495 54.000 -0.000 0.000 0.894 8 D CB 0.050 40.854 40.800 0.008 0.000 0.909 8 D HN 0.671 nan 8.370 nan 0.000 0.520 9 D N -1.537 118.852 120.400 -0.019 0.000 2.340 9 D HA 0.145 4.785 4.640 0.000 0.000 0.217 9 D C 1.441 177.715 176.300 -0.043 0.000 1.081 9 D CA 0.411 54.395 54.000 -0.026 0.000 0.842 9 D CB -0.111 40.677 40.800 -0.020 0.000 0.934 9 D HN 0.096 nan 8.370 nan 0.000 0.511 10 G N 0.429 109.195 108.800 -0.056 0.000 2.159 10 G HA2 -0.283 3.677 3.960 0.000 0.000 0.256 10 G HA3 -0.283 3.677 3.960 0.000 0.000 0.256 10 G C 0.340 175.190 174.900 -0.084 0.000 0.977 10 G CA 0.364 45.413 45.100 -0.084 0.000 0.652 10 G HN 0.697 nan 8.290 nan 0.000 0.531 11 S N -0.300 115.361 115.700 -0.065 0.000 2.592 11 S HA 0.643 5.114 4.470 0.000 0.000 0.271 11 S C 0.521 175.067 174.600 -0.089 0.000 1.326 11 S CA -0.719 57.438 58.200 -0.071 0.000 1.024 11 S CB 1.727 64.898 63.200 -0.049 0.000 0.921 11 S HN 0.512 nan 8.310 nan 0.000 0.527 12 L N 2.254 123.407 121.223 -0.116 0.000 2.422 12 L HA 0.529 4.869 4.340 0.000 0.000 0.256 12 L C 0.372 177.158 176.870 -0.140 0.000 1.202 12 L CA -0.267 54.481 54.840 -0.154 0.000 1.119 12 L CB -0.796 41.107 42.059 -0.260 0.000 1.383 12 L HN 0.899 nan 8.230 nan 0.000 0.411 13 A N 1.664 124.385 122.820 -0.164 0.000 2.556 13 A HA 0.772 5.092 4.320 0.000 0.000 0.294 13 A C -1.075 176.408 177.584 -0.169 0.000 1.091 13 A CA -0.518 51.454 52.037 -0.107 0.000 0.704 13 A CB 1.047 20.048 19.000 0.002 0.000 1.300 13 A HN 0.240 nan 8.150 nan 0.000 0.406 14 F N 0.597 120.597 119.950 0.084 0.000 2.412 14 F HA 0.479 5.006 4.527 -0.000 0.000 0.348 14 F C 0.336 176.220 175.800 0.140 0.000 1.102 14 F CA 0.030 58.131 58.000 0.169 0.000 1.196 14 F CB 1.612 40.831 39.000 0.366 0.000 1.144 14 F HN 0.187 nan 8.300 nan 0.000 0.541 15 V N 5.153 125.234 119.914 0.278 0.000 2.349 15 V HA 0.330 4.450 4.120 0.000 0.000 0.284 15 V C -2.156 173.997 176.094 0.099 0.000 1.014 15 V CA -1.790 60.607 62.300 0.162 0.000 0.826 15 V CB 1.141 33.016 31.823 0.086 0.000 1.009 15 V HN 0.525 nan 8.190 nan 0.000 0.431 16 P HA 0.257 nan 4.420 nan 0.000 0.276 16 P C 0.548 178.080 177.300 0.387 0.000 1.261 16 P CA -0.304 62.905 63.100 0.181 0.000 0.800 16 P CB 1.389 33.175 31.700 0.144 0.000 1.066 17 S N -1.539 114.393 115.700 0.386 0.000 2.506 17 S HA 0.164 4.634 4.470 0.000 0.000 0.219 17 S C 0.256 175.040 174.600 0.306 0.000 1.031 17 S CA -0.105 58.336 58.200 0.402 0.000 0.911 17 S CB -0.138 63.223 63.200 0.269 0.000 0.812 17 S HN 0.497 nan 8.310 nan 0.000 0.497 18 E N 0.728 121.118 120.200 0.316 0.000 2.224 18 E HA 0.652 5.002 4.350 0.000 0.000 0.265 18 E C -1.376 175.393 176.600 0.282 0.000 0.878 18 E CA -0.878 55.605 56.400 0.139 0.000 0.759 18 E CB 1.921 31.654 29.700 0.055 0.000 1.164 18 E HN 0.513 nan 8.360 nan 0.000 0.414 19 F N -1.349 118.662 119.950 0.101 0.000 2.773 19 F HA 0.668 5.194 4.527 -0.001 0.000 0.314 19 F C -1.075 174.770 175.800 0.075 0.000 1.160 19 F CA -0.990 57.054 58.000 0.075 0.000 0.920 19 F CB 1.207 40.243 39.000 0.060 0.000 1.323 19 F HN 0.139 nan 8.300 nan 0.000 0.457 20 S N 1.464 117.300 115.700 0.227 0.000 2.513 20 S HA 0.892 5.362 4.470 0.000 0.000 0.299 20 S C -0.784 173.921 174.600 0.175 0.000 1.087 20 S CA -0.672 57.604 58.200 0.127 0.000 1.012 20 S CB 1.752 65.003 63.200 0.085 0.000 1.044 20 S HN 0.843 nan 8.310 nan 0.000 0.485 21 I N -1.383 119.255 120.570 0.114 0.000 3.174 21 I HA 0.738 4.908 4.170 0.000 0.000 0.313 21 I C -0.561 175.578 176.117 0.038 0.000 1.155 21 I CA -0.906 60.441 61.300 0.079 0.000 0.977 21 I CB 2.062 40.109 38.000 0.078 0.000 1.248 21 I HN 0.422 nan 8.210 nan 0.000 0.453 22 S N 1.965 117.676 115.700 0.019 0.000 2.646 22 S HA 0.522 4.992 4.470 0.000 0.000 0.276 22 S C -2.554 172.043 174.600 -0.005 0.000 1.222 22 S CA -1.073 57.132 58.200 0.009 0.000 1.014 22 S CB 0.642 63.844 63.200 0.004 0.000 0.991 22 S HN 0.506 nan 8.310 nan 0.000 0.533 23 P HA 0.165 nan 4.420 nan 0.000 0.264 23 P C 0.949 178.234 177.300 -0.026 0.000 1.183 23 P CA 1.164 64.256 63.100 -0.013 0.000 0.763 23 P CB 0.049 31.749 31.700 0.000 0.000 0.807 24 G N 1.605 110.380 108.800 -0.042 0.000 2.205 24 G HA2 -0.292 3.668 3.960 0.000 0.000 0.261 24 G HA3 -0.292 3.668 3.960 0.000 0.000 0.261 24 G C 0.247 175.114 174.900 -0.055 0.000 0.980 24 G CA 0.096 45.168 45.100 -0.047 0.000 0.632 24 G HN 0.644 nan 8.290 nan 0.000 0.533 25 E N 0.869 121.037 120.200 -0.053 0.000 2.384 25 E HA 0.411 4.761 4.350 0.000 0.000 0.266 25 E C 0.453 177.003 176.600 -0.083 0.000 1.012 25 E CA -0.358 56.007 56.400 -0.058 0.000 0.901 25 E CB 0.311 29.986 29.700 -0.042 0.000 0.967 25 E HN 0.327 nan 8.360 nan 0.000 0.435 26 K N 4.769 125.111 120.400 -0.096 0.000 2.234 26 K HA 0.256 4.576 4.320 0.000 0.000 0.282 26 K C -0.657 175.842 176.600 -0.168 0.000 1.039 26 K CA -0.439 55.771 56.287 -0.128 0.000 0.928 26 K CB 0.613 33.040 32.500 -0.121 0.000 1.039 26 K HN 0.494 nan 8.250 nan 0.000 0.470 27 I N 4.432 124.873 120.570 -0.215 0.000 2.336 27 I HA 0.181 4.351 4.170 0.000 0.000 0.292 27 I C -0.592 175.283 176.117 -0.404 0.000 0.991 27 I CA -1.108 59.969 61.300 -0.371 0.000 1.227 27 I CB 1.688 39.404 38.000 -0.473 0.000 1.366 27 I HN 0.209 nan 8.210 nan 0.000 0.466 28 V N 7.073 126.748 119.914 -0.399 0.000 2.311 28 V HA 0.308 4.428 4.120 0.000 0.000 0.275 28 V C -0.292 175.639 176.094 -0.272 0.000 1.022 28 V CA -0.456 61.697 62.300 -0.246 0.000 0.830 28 V CB 0.563 32.298 31.823 -0.147 0.000 1.012 28 V HN 0.400 nan 8.190 nan 0.000 0.452 29 F N 3.837 123.797 119.950 0.017 0.000 2.421 29 F HA 0.460 4.986 4.527 -0.001 0.000 0.358 29 F C 0.598 176.460 175.800 0.104 0.000 1.115 29 F CA -0.192 57.866 58.000 0.097 0.000 1.160 29 F CB 0.973 40.090 39.000 0.196 0.000 1.123 29 F HN 0.311 nan 8.300 nan 0.000 0.508 30 K N 2.755 123.304 120.400 0.247 0.000 2.339 30 K HA 0.238 4.558 4.320 0.000 0.000 0.264 30 K C -0.526 176.192 176.600 0.197 0.000 0.986 30 K CA -0.815 55.575 56.287 0.173 0.000 0.866 30 K CB 0.626 33.185 32.500 0.098 0.000 1.103 30 K HN 0.386 nan 8.250 nan 0.000 0.441 31 N N 2.433 121.250 118.700 0.195 0.000 2.434 31 N HA -0.042 4.698 4.740 0.000 0.000 0.268 31 N C -0.040 175.661 175.510 0.318 0.000 1.256 31 N CA 0.524 53.733 53.050 0.265 0.000 0.914 31 N CB 0.581 39.142 38.487 0.123 0.000 1.088 31 N HN 0.643 nan 8.380 nan 0.000 0.478 32 N N 2.577 121.526 118.700 0.415 0.000 2.742 32 N HA 0.378 5.118 4.740 0.000 0.000 0.233 32 N C -1.271 174.435 175.510 0.327 0.000 1.033 32 N CA 0.410 53.644 53.050 0.307 0.000 0.993 32 N CB 0.498 39.079 38.487 0.157 0.000 1.544 32 N HN 0.470 nan 8.380 nan 0.000 0.459 33 A N -1.800 121.123 122.820 0.170 0.000 2.589 33 A HA 0.589 4.909 4.320 0.000 0.000 0.296 33 A C 0.126 177.534 177.584 -0.293 0.000 1.062 33 A CA -0.234 51.676 52.037 -0.212 0.000 0.686 33 A CB 0.787 19.732 19.000 -0.093 0.000 1.282 33 A HN 0.870 nan 8.150 nan 0.000 0.404 34 G N 0.194 108.591 108.800 -0.671 0.000 2.182 34 G HA2 -0.086 3.874 3.960 0.000 0.000 0.248 34 G HA3 -0.086 3.874 3.960 0.000 0.000 0.248 34 G C -0.064 174.497 174.900 -0.565 0.000 1.042 34 G CA 0.437 45.274 45.100 -0.438 0.000 0.775 34 G HN 1.668 nan 8.290 nan 0.000 0.501 35 F N 0.045 119.809 119.950 -0.309 0.000 2.390 35 F HA 0.693 5.220 4.527 0.001 0.000 0.307 35 F C -0.649 174.993 175.800 -0.263 0.000 1.227 35 F CA -2.569 55.083 58.000 -0.581 0.000 1.179 35 F CB -0.528 38.306 39.000 -0.277 0.000 1.280 35 F HN 0.059 nan 8.300 nan 0.000 0.548 36 P HA 0.300 nan 4.420 nan 0.000 0.279 36 P C -1.225 175.957 177.300 -0.196 0.000 1.252 36 P CA -0.116 62.965 63.100 -0.033 0.000 0.811 36 P CB 1.126 32.807 31.700 -0.031 0.000 1.035 37 H N 0.619 119.754 119.070 0.109 0.000 2.895 37 H HA 0.447 5.003 4.556 -0.000 0.000 0.373 37 H C -0.024 175.287 175.328 -0.029 0.000 1.174 37 H CA -0.340 55.734 56.048 0.043 0.000 1.144 37 H CB 2.253 32.066 29.762 0.085 0.000 1.793 37 H HN 0.563 nan 8.280 nan 0.000 0.551 38 N N 0.556 119.298 118.700 0.070 0.000 2.902 38 N HA 0.433 5.173 4.740 0.000 0.000 0.268 38 N C -1.482 173.959 175.510 -0.116 0.000 1.450 38 N CA -0.713 52.289 53.050 -0.080 0.000 0.819 38 N CB 1.261 39.664 38.487 -0.140 0.000 1.540 38 N HN 0.320 nan 8.380 nan 0.000 0.545 39 I N 0.004 120.380 120.570 -0.325 0.000 2.447 39 I HA 0.463 4.633 4.170 0.000 0.000 0.287 39 I C -1.034 174.782 176.117 -0.501 0.000 1.023 39 I CA -0.696 60.328 61.300 -0.460 0.000 1.083 39 I CB 1.943 39.436 38.000 -0.845 0.000 1.245 39 I HN 0.369 nan 8.210 nan 0.000 0.434 40 V N 6.327 125.895 119.914 -0.577 0.000 2.531 40 V HA 0.460 4.580 4.120 0.000 0.000 0.301 40 V C -0.565 175.198 176.094 -0.552 0.000 1.034 40 V CA -0.706 61.258 62.300 -0.561 0.000 0.865 40 V CB 1.582 32.963 31.823 -0.736 0.000 0.995 40 V HN 0.351 nan 8.190 nan 0.000 0.424 41 F N 2.076 121.947 119.950 -0.132 0.000 2.404 41 F HA 0.365 4.892 4.527 0.001 0.000 0.345 41 F C 0.676 176.532 175.800 0.094 0.000 1.110 41 F CA -0.325 57.707 58.000 0.054 0.000 1.130 41 F CB 1.000 40.089 39.000 0.148 0.000 1.129 41 F HN 0.495 nan 8.300 nan 0.000 0.500 42 D N 3.145 123.762 120.400 0.362 0.000 2.346 42 D HA 0.003 4.643 4.640 0.000 0.000 0.260 42 D C 1.099 177.533 176.300 0.224 0.000 1.252 42 D CA 0.015 54.213 54.000 0.330 0.000 0.895 42 D CB 0.603 41.591 40.800 0.313 0.000 1.097 42 D HN 0.697 nan 8.370 nan 0.000 0.489 43 E N 2.245 122.549 120.200 0.174 0.000 2.267 43 E HA -0.199 4.151 4.350 0.000 0.000 0.197 43 E C 0.293 176.934 176.600 0.070 0.000 0.998 43 E CA 0.856 57.322 56.400 0.110 0.000 0.830 43 E CB 0.069 29.823 29.700 0.089 0.000 0.751 43 E HN 0.470 nan 8.360 nan 0.000 0.491 44 D N 0.439 120.883 120.400 0.074 0.000 2.339 44 D HA 0.055 4.695 4.640 0.000 0.000 0.217 44 D C 0.346 176.665 176.300 0.033 0.000 1.050 44 D CA 0.314 54.339 54.000 0.041 0.000 0.856 44 D CB 0.618 41.439 40.800 0.034 0.000 0.922 44 D HN -0.004 nan 8.370 nan 0.000 0.518 45 S N 0.644 116.377 115.700 0.056 0.000 2.740 45 S HA 0.267 4.737 4.470 0.000 0.000 0.244 45 S C 0.342 174.955 174.600 0.023 0.000 1.101 45 S CA -0.531 57.694 58.200 0.042 0.000 1.123 45 S CB 0.362 63.605 63.200 0.070 0.000 1.012 45 S HN 0.262 nan 8.310 nan 0.000 0.491 46 I N -2.443 118.096 120.570 -0.052 0.000 3.042 46 I HA 0.724 4.894 4.170 0.000 0.000 0.310 46 I C -3.067 172.878 176.117 -0.287 0.000 1.117 46 I CA -3.178 57.966 61.300 -0.260 0.000 1.003 46 I CB 1.144 39.031 38.000 -0.188 0.000 1.228 46 I HN -0.207 nan 8.210 nan 0.000 0.443 47 P HA 0.069 nan 4.420 nan 0.000 0.265 47 P C -0.474 176.735 177.300 -0.152 0.000 1.187 47 P CA 0.186 63.123 63.100 -0.272 0.000 0.766 47 P CB 0.426 31.942 31.700 -0.306 0.000 0.820 48 S N 2.009 117.654 115.700 -0.092 0.000 2.563 48 S HA 0.277 4.747 4.470 0.000 0.000 0.294 48 S C 1.614 176.188 174.600 -0.043 0.000 1.279 48 S CA 1.157 59.324 58.200 -0.054 0.000 1.069 48 S CB -0.462 62.716 63.200 -0.037 0.000 0.828 48 S HN 0.926 nan 8.310 nan 0.000 0.497 49 G N 1.700 110.483 108.800 -0.029 0.000 2.195 49 G HA2 -0.246 3.714 3.960 0.000 0.000 0.246 49 G HA3 -0.246 3.714 3.960 0.000 0.000 0.246 49 G C 0.116 175.008 174.900 -0.013 0.000 0.984 49 G CA -0.046 45.044 45.100 -0.017 0.000 0.633 49 G HN 0.746 nan 8.290 nan 0.000 0.525 50 V N 1.837 121.737 119.914 -0.023 0.000 2.530 50 V HA 0.423 4.543 4.120 0.000 0.000 0.282 50 V C 0.403 176.498 176.094 0.000 0.000 1.048 50 V CA -0.165 62.129 62.300 -0.010 0.000 0.997 50 V CB 1.670 33.481 31.823 -0.020 0.000 0.987 50 V HN 0.361 nan 8.190 nan 0.000 0.477 51 D N 4.080 124.485 120.400 0.009 0.000 2.336 51 D HA 0.338 4.978 4.640 0.000 0.000 0.249 51 D C 0.944 177.259 176.300 0.026 0.000 1.213 51 D CA 0.187 54.198 54.000 0.018 0.000 0.870 51 D CB 1.689 42.499 40.800 0.017 0.000 1.076 51 D HN 0.578 nan 8.370 nan 0.000 0.483 52 A N 3.265 126.112 122.820 0.044 0.000 1.978 52 A HA -0.187 4.133 4.320 0.000 0.000 0.220 52 A C 2.167 179.802 177.584 0.084 0.000 1.170 52 A CA 1.943 54.027 52.037 0.078 0.000 0.636 52 A CB -0.580 18.490 19.000 0.118 0.000 0.810 52 A HN 0.637 nan 8.150 nan 0.000 0.448 53 S N -0.073 115.666 115.700 0.065 0.000 2.402 53 S HA -0.167 4.303 4.470 0.000 0.000 0.229 53 S C 1.804 176.448 174.600 0.074 0.000 1.021 53 S CA 1.409 59.648 58.200 0.064 0.000 0.974 53 S CB -0.360 62.869 63.200 0.047 0.000 0.800 53 S HN 0.626 nan 8.310 nan 0.000 0.484 54 K N 1.191 121.625 120.400 0.057 0.000 2.148 54 K HA 0.085 4.405 4.320 0.000 0.000 0.204 54 K C 1.951 178.600 176.600 0.081 0.000 1.050 54 K CA 1.620 57.940 56.287 0.054 0.000 0.942 54 K CB -0.369 32.143 32.500 0.020 0.000 0.724 54 K HN 0.763 nan 8.250 nan 0.000 0.446 55 I N -3.064 117.550 120.570 0.073 0.000 4.018 55 I HA 0.175 4.345 4.170 0.000 0.000 0.337 55 I C -0.103 176.251 176.117 0.396 0.000 1.327 55 I CA -0.369 60.984 61.300 0.089 0.000 1.100 55 I CB 0.811 38.641 38.000 -0.284 0.000 1.025 55 I HN -0.231 nan 8.210 nan 0.000 0.396 56 S N 1.287 117.192 115.700 0.342 0.000 2.568 56 S HA 0.641 5.111 4.470 0.000 0.000 0.302 56 S C -0.191 174.390 174.600 -0.032 0.000 1.082 56 S CA -0.669 57.681 58.200 0.250 0.000 1.009 56 S CB 2.115 65.416 63.200 0.168 0.000 1.069 56 S HN 0.139 nan 8.310 nan 0.000 0.500 57 M N 1.654 121.010 119.600 -0.407 0.000 2.202 57 M HA 0.256 4.736 4.480 0.000 0.000 0.316 57 M C 0.800 176.988 176.300 -0.186 0.000 1.138 57 M CA -0.134 54.917 55.300 -0.416 0.000 1.151 57 M CB 0.561 32.800 32.600 -0.602 0.000 1.422 57 M HN 0.638 nan 8.290 nan 0.000 0.471 58 S N 0.151 115.775 115.700 -0.127 0.000 2.576 58 S HA 0.025 4.495 4.470 0.000 0.000 0.276 58 S C 0.873 175.423 174.600 -0.083 0.000 1.339 58 S CA -0.372 57.787 58.200 -0.069 0.000 1.039 58 S CB 0.823 64.000 63.200 -0.039 0.000 0.902 58 S HN 0.696 nan 8.310 nan 0.000 0.516 59 E N 2.120 122.292 120.200 -0.046 0.000 2.219 59 E HA -0.140 4.210 4.350 0.000 0.000 0.198 59 E C 1.449 178.029 176.600 -0.032 0.000 0.998 59 E CA 1.636 58.020 56.400 -0.027 0.000 0.818 59 E CB 0.015 29.728 29.700 0.022 0.000 0.741 59 E HN 0.734 nan 8.360 nan 0.000 0.477 60 E N 0.373 120.553 120.200 -0.032 0.000 2.385 60 E HA 0.013 4.363 4.350 0.000 0.000 0.194 60 E C -0.417 176.157 176.600 -0.043 0.000 1.013 60 E CA 0.354 56.736 56.400 -0.031 0.000 0.866 60 E CB 0.193 29.881 29.700 -0.020 0.000 0.832 60 E HN 0.240 nan 8.360 nan 0.000 0.500 61 D N 0.301 120.664 120.400 -0.062 0.000 2.302 61 D HA 0.273 4.913 4.640 0.000 0.000 0.248 61 D C -0.026 176.225 176.300 -0.081 0.000 1.094 61 D CA 0.088 54.045 54.000 -0.071 0.000 0.897 61 D CB 1.259 42.005 40.800 -0.090 0.000 1.200 61 D HN -0.015 nan 8.370 nan 0.000 0.429 62 L N 0.952 122.137 121.223 -0.063 0.000 2.409 62 L HA 0.310 4.650 4.340 0.000 0.000 0.262 62 L C -1.072 175.772 176.870 -0.043 0.000 0.992 62 L CA -1.197 53.611 54.840 -0.054 0.000 0.817 62 L CB 1.946 43.976 42.059 -0.047 0.000 1.350 62 L HN 0.029 nan 8.230 nan 0.000 0.411 63 L N 2.924 124.133 121.223 -0.024 0.000 2.260 63 L HA 0.342 4.682 4.340 0.000 0.000 0.289 63 L C 0.865 177.680 176.870 -0.093 0.000 1.057 63 L CA 0.328 55.150 54.840 -0.031 0.000 0.811 63 L CB 0.568 42.649 42.059 0.037 0.000 1.184 63 L HN 0.518 nan 8.230 nan 0.000 0.429 64 N N 1.980 120.588 118.700 -0.155 0.000 2.282 64 N HA 0.232 4.972 4.740 0.000 0.000 0.185 64 N C 0.109 175.323 175.510 -0.493 0.000 1.099 64 N CA 0.136 53.062 53.050 -0.207 0.000 0.878 64 N CB 1.254 39.679 38.487 -0.103 0.000 0.993 64 N HN 0.580 nan 8.380 nan 0.000 0.481 65 A N 0.670 123.165 122.820 -0.541 0.000 2.413 65 A HA 0.430 4.750 4.320 0.000 0.000 0.307 65 A C -0.206 176.972 177.584 -0.677 0.000 1.087 65 A CA -0.669 51.009 52.037 -0.597 0.000 0.750 65 A CB 1.785 20.632 19.000 -0.255 0.000 1.296 65 A HN 0.027 nan 8.150 nan 0.000 0.423 66 K N 0.507 120.578 120.400 -0.548 0.000 2.447 66 K HA 0.367 4.687 4.320 0.000 0.000 0.281 66 K C 1.184 177.744 176.600 -0.067 0.000 1.031 66 K CA 1.535 57.726 56.287 -0.160 0.000 1.019 66 K CB -0.036 32.535 32.500 0.120 0.000 0.918 66 K HN 1.794 nan 8.250 nan 0.000 0.476 67 G N 2.755 111.553 108.800 -0.002 0.000 2.217 67 G HA2 -0.269 3.691 3.960 0.000 0.000 0.246 67 G HA3 -0.269 3.691 3.960 0.000 0.000 0.246 67 G C -0.266 174.641 174.900 0.012 0.000 0.990 67 G CA 0.139 45.251 45.100 0.019 0.000 0.627 67 G HN 0.706 nan 8.290 nan 0.000 0.522 68 E N 1.541 121.729 120.200 -0.020 0.000 2.467 68 E HA 0.387 4.737 4.350 0.000 0.000 0.264 68 E C 0.789 177.433 176.600 0.074 0.000 1.020 68 E CA 1.162 57.569 56.400 0.011 0.000 0.945 68 E CB 0.408 30.096 29.700 -0.020 0.000 0.942 68 E HN 0.562 nan 8.360 nan 0.000 0.449 69 T N -0.365 114.251 114.554 0.104 0.000 2.906 69 T HA 0.585 4.935 4.350 0.000 0.000 0.295 69 T C -1.063 173.786 174.700 0.249 0.000 1.075 69 T CA -0.881 61.314 62.100 0.158 0.000 1.005 69 T CB 1.031 69.953 68.868 0.091 0.000 1.136 69 T HN 0.328 nan 8.240 nan 0.000 0.498 70 F N 1.091 121.129 119.950 0.147 0.000 2.507 70 F HA 0.625 5.152 4.527 -0.001 0.000 0.328 70 F C -0.822 175.105 175.800 0.211 0.000 1.136 70 F CA -0.948 57.146 58.000 0.156 0.000 0.930 70 F CB 1.680 40.764 39.000 0.139 0.000 1.166 70 F HN 0.774 nan 8.300 nan 0.000 0.436 71 E N 4.596 124.462 120.200 -0.557 0.000 2.199 71 E HA 0.702 5.052 4.350 0.000 0.000 0.269 71 E C -1.548 174.680 176.600 -0.620 0.000 0.899 71 E CA -1.086 55.062 56.400 -0.420 0.000 0.772 71 E CB 3.050 32.611 29.700 -0.232 0.000 1.155 71 E HN 0.432 nan 8.360 nan 0.000 0.408 72 V N 1.190 120.891 119.914 -0.355 0.000 2.932 72 V HA 0.769 4.889 4.120 0.000 0.000 0.307 72 V C -1.630 174.368 176.094 -0.161 0.000 1.147 72 V CA -0.522 61.629 62.300 -0.248 0.000 0.951 72 V CB 1.953 33.715 31.823 -0.102 0.000 1.031 72 V HN 0.809 nan 8.190 nan 0.000 0.426 73 A N 6.540 129.272 122.820 -0.146 0.000 2.331 73 A HA 0.898 5.218 4.320 0.000 0.000 0.320 73 A C -1.154 176.339 177.584 -0.152 0.000 1.138 73 A CA -0.603 51.355 52.037 -0.132 0.000 0.790 73 A CB 1.057 19.994 19.000 -0.105 0.000 1.206 73 A HN 0.851 nan 8.150 nan 0.000 0.470 74 L N 2.311 123.420 121.223 -0.189 0.000 2.325 74 L HA 0.529 4.869 4.340 0.000 0.000 0.278 74 L C 1.138 177.935 176.870 -0.122 0.000 1.023 74 L CA -0.319 54.375 54.840 -0.243 0.000 0.811 74 L CB 1.969 43.709 42.059 -0.531 0.000 1.249 74 L HN 0.906 nan 8.230 nan 0.000 0.431 75 S N -0.254 115.414 115.700 -0.054 0.000 2.741 75 S HA 0.118 4.588 4.470 0.000 0.000 0.245 75 S C 0.544 175.171 174.600 0.045 0.000 1.083 75 S CA -0.497 57.699 58.200 -0.008 0.000 0.873 75 S CB -0.040 63.154 63.200 -0.010 0.000 0.814 75 S HN 0.641 nan 8.310 nan 0.000 0.476 76 N N 2.915 121.674 118.700 0.098 0.000 2.492 76 N HA 0.113 4.853 4.740 0.000 0.000 0.262 76 N C -0.666 174.943 175.510 0.166 0.000 1.202 76 N CA 0.278 53.395 53.050 0.113 0.000 0.926 76 N CB 0.530 39.076 38.487 0.098 0.000 1.078 76 N HN 0.403 nan 8.380 nan 0.000 0.454 77 K N 1.434 121.893 120.400 0.098 0.000 2.295 77 K HA 0.395 4.715 4.320 0.000 0.000 0.270 77 K C 0.704 177.353 176.600 0.082 0.000 1.011 77 K CA -0.330 56.018 56.287 0.102 0.000 0.953 77 K CB 0.872 33.405 32.500 0.055 0.000 0.956 77 K HN 0.825 nan 8.250 nan 0.000 0.477 78 G N 1.377 110.242 108.800 0.109 0.000 2.334 78 G HA2 -0.088 3.872 3.960 0.000 0.000 0.315 78 G HA3 -0.088 3.872 3.960 0.000 0.000 0.315 78 G C -1.649 173.306 174.900 0.092 0.000 1.284 78 G CA -0.948 44.169 45.100 0.028 0.000 0.985 78 G HN 0.510 nan 8.290 nan 0.000 0.504 79 E N -0.390 119.802 120.200 -0.014 0.000 2.191 79 E HA 0.555 4.905 4.350 0.000 0.000 0.278 79 E C -1.436 175.154 176.600 -0.017 0.000 0.972 79 E CA -0.405 56.032 56.400 0.061 0.000 0.804 79 E CB 1.615 31.329 29.700 0.024 0.000 1.110 79 E HN 0.373 nan 8.360 nan 0.000 0.394 80 Y N 0.732 121.095 120.300 0.104 0.000 2.326 80 Y HA 0.241 4.791 4.550 -0.001 0.000 0.331 80 Y C 0.003 176.070 175.900 0.277 0.000 0.962 80 Y CA -0.692 57.551 58.100 0.240 0.000 1.167 80 Y CB 1.844 40.511 38.460 0.344 0.000 1.148 80 Y HN 0.320 nan 8.280 nan 0.000 0.463 81 S N 4.775 120.677 115.700 0.337 0.000 2.554 81 S HA 0.743 5.213 4.470 0.000 0.000 0.278 81 S C -0.814 173.922 174.600 0.226 0.000 1.242 81 S CA -0.576 57.718 58.200 0.157 0.000 1.051 81 S CB 0.304 63.553 63.200 0.081 0.000 0.986 81 S HN 0.515 nan 8.310 nan 0.000 0.502 82 F N 0.575 120.482 119.950 -0.072 0.000 2.664 82 F HA 0.882 5.410 4.527 0.001 0.000 0.317 82 F C -1.018 174.727 175.800 -0.091 0.000 1.108 82 F CA -1.504 56.288 58.000 -0.347 0.000 0.957 82 F CB 0.965 39.347 39.000 -1.029 0.000 1.365 82 F HN 0.631 nan 8.300 nan 0.000 0.475 83 Y N -0.964 119.359 120.300 0.038 0.000 2.689 83 Y HA 0.618 5.168 4.550 0.001 0.000 0.333 83 Y C -1.511 174.551 175.900 0.269 0.000 1.208 83 Y CA -2.257 55.945 58.100 0.170 0.000 1.055 83 Y CB 0.789 39.288 38.460 0.065 0.000 1.304 83 Y HN 1.046 nan 8.280 nan 0.000 0.455 84 C N 2.778 122.346 119.300 0.447 0.000 2.285 84 C HA 0.497 4.957 4.460 0.000 0.000 0.335 84 C C 1.703 176.860 174.990 0.279 0.000 1.267 84 C CA 0.484 59.643 59.018 0.235 0.000 1.762 84 C CB -0.297 27.529 27.740 0.144 0.000 2.365 84 C HN 1.018 nan 8.230 nan 0.000 0.527 85 S N 5.689 121.495 115.700 0.176 0.000 2.368 85 S HA -0.051 4.419 4.470 0.000 0.000 0.225 85 S C -0.560 174.087 174.600 0.079 0.000 1.030 85 S CA 1.578 59.923 58.200 0.243 0.000 0.999 85 S CB -1.329 61.978 63.200 0.179 0.000 0.844 85 S HN 0.827 nan 8.310 nan 0.000 0.459 86 P HA 0.005 nan 4.420 nan 0.000 0.225 86 P C 0.139 177.312 177.300 -0.212 0.000 1.156 86 P CA 1.176 64.151 63.100 -0.208 0.000 0.787 86 P CB -0.358 31.121 31.700 -0.367 0.000 0.802 87 H N -1.578 117.538 119.070 0.077 0.000 2.581 87 H HA 0.237 4.793 4.556 0.000 0.000 0.275 87 H C 1.989 177.354 175.328 0.062 0.000 1.126 87 H CA -0.281 55.801 56.048 0.056 0.000 1.097 87 H CB 0.386 30.180 29.762 0.054 0.000 1.626 87 H HN 0.075 nan 8.280 nan 0.000 0.565 88 Q N 0.933 120.826 119.800 0.156 0.000 2.096 88 Q HA -0.119 4.221 4.340 0.000 0.000 0.204 88 Q C 2.283 178.311 176.000 0.046 0.000 0.982 88 Q CA 1.729 57.593 55.803 0.102 0.000 0.850 88 Q CB -0.085 28.645 28.738 -0.013 0.000 0.901 88 Q HN 0.609 nan 8.270 nan 0.000 0.422 89 G N -0.281 108.543 108.800 0.041 0.000 2.448 89 G HA2 -0.110 3.850 3.960 0.000 0.000 0.218 89 G HA3 -0.110 3.850 3.960 0.000 0.000 0.218 89 G C 1.309 176.226 174.900 0.028 0.000 1.135 89 G CA 0.547 45.658 45.100 0.018 0.000 0.784 89 G HN 0.451 nan 8.290 nan 0.000 0.543 90 A N -0.205 122.648 122.820 0.054 0.000 2.209 90 A HA 0.432 4.752 4.320 0.000 0.000 0.212 90 A C 1.981 179.577 177.584 0.021 0.000 1.158 90 A CA 1.431 53.486 52.037 0.030 0.000 0.742 90 A CB -0.466 18.547 19.000 0.022 0.000 0.790 90 A HN 1.573 nan 8.150 nan 0.000 0.472 91 G N -1.804 107.019 108.800 0.038 0.000 2.131 91 G HA2 -0.237 3.723 3.960 0.000 0.000 0.223 91 G HA3 -0.237 3.723 3.960 0.000 0.000 0.223 91 G C 0.213 175.152 174.900 0.064 0.000 0.990 91 G CA 0.219 45.342 45.100 0.038 0.000 0.671 91 G HN 0.596 nan 8.290 nan 0.000 0.521 92 M N 1.607 121.260 119.600 0.088 0.000 3.011 92 M HA 0.508 4.988 4.480 0.000 0.000 0.292 92 M C 0.519 176.993 176.300 0.290 0.000 1.440 92 M CA -0.287 55.065 55.300 0.087 0.000 1.552 92 M CB -0.033 32.565 32.600 -0.004 0.000 1.187 92 M HN 0.626 nan 8.290 nan 0.000 0.520 93 V N 0.640 120.736 119.914 0.303 0.000 3.141 93 V HA 1.130 5.250 4.120 0.000 0.000 0.312 93 V C -0.344 175.721 176.094 -0.049 0.000 1.157 93 V CA -0.381 62.024 62.300 0.174 0.000 1.041 93 V CB 1.612 33.464 31.823 0.049 0.000 1.071 93 V HN 0.640 nan 8.190 nan 0.000 0.441 94 G N 0.673 109.055 108.800 -0.696 0.000 2.608 94 G HA2 0.679 4.639 3.960 0.000 0.000 0.291 94 G HA3 0.679 4.639 3.960 0.000 0.000 0.291 94 G C -1.874 172.328 174.900 -1.162 0.000 1.425 94 G CA -0.638 43.853 45.100 -1.014 0.000 0.787 94 G HN 1.090 nan 8.290 nan 0.000 0.484 95 K N -0.634 119.382 120.400 -0.640 0.000 2.535 95 K HA 0.615 4.935 4.320 0.000 0.000 0.251 95 K C -1.905 174.579 176.600 -0.194 0.000 0.942 95 K CA -0.718 55.414 56.287 -0.259 0.000 0.798 95 K CB 2.756 35.173 32.500 -0.140 0.000 1.267 95 K HN 0.700 nan 8.250 nan 0.000 0.434 96 V N 3.343 123.248 119.914 -0.015 0.000 2.555 96 V HA 0.562 4.682 4.120 0.000 0.000 0.302 96 V C -1.109 174.983 176.094 -0.002 0.000 1.038 96 V CA -0.106 61.995 62.300 -0.330 0.000 0.887 96 V CB 1.953 33.521 31.823 -0.424 0.000 0.991 96 V HN 0.898 nan 8.190 nan 0.000 0.434 97 T N 6.242 120.771 114.554 -0.043 0.000 2.749 97 T HA 0.458 4.808 4.350 0.000 0.000 0.287 97 T C -0.336 174.404 174.700 0.067 0.000 0.970 97 T CA -0.241 61.900 62.100 0.068 0.000 0.980 97 T CB 1.237 70.128 68.868 0.039 0.000 0.924 97 T HN 0.536 nan 8.240 nan 0.000 0.456 98 V N 6.176 126.171 119.914 0.134 0.000 2.385 98 V HA 0.377 4.497 4.120 0.000 0.000 0.269 98 V C 0.175 176.318 176.094 0.083 0.000 1.043 98 V CA -0.772 61.583 62.300 0.092 0.000 0.906 98 V CB -0.052 31.842 31.823 0.119 0.000 0.995 98 V HN 0.959 nan 8.190 nan 0.000 0.467 99 N N 0.000 118.732 118.700 0.054 0.000 1.763 99 N HA 0.000 4.740 4.740 0.000 0.000 0.220 99 N CA 0.000 53.076 53.050 0.043 0.000 0.885 99 N CB 0.000 38.510 38.487 0.039 0.000 1.341 99 N HN 0.000 nan 8.380 nan 0.000 0.667