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 1nbu_1_D DATA FIRST_RESID 2 DATA SEQUENCE ADRIELRGLT VHGRHGVYAH ERVAGQRFVI DVTVWIDLAE AANSDDLADT DATA SEQUENCE YDYVRLASRA AEIVAGPPRK LIETVGAEIA DHVMDDQRVH AVEVAVHKPQ DATA SEQUENCE APIPQTFDDV AVVIRRSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.704 177.584 0.200 0.000 1.274 2 A CA 0.000 52.188 52.037 0.252 0.000 0.836 2 A CB 0.000 19.111 19.000 0.186 0.000 0.831 3 D N 2.293 122.786 120.400 0.156 0.000 2.493 3 D HA 0.385 5.044 4.640 0.032 0.000 0.240 3 D C 0.695 177.019 176.300 0.039 0.000 1.142 3 D CA 1.032 55.087 54.000 0.092 0.000 0.872 3 D CB 0.351 41.211 40.800 0.100 0.000 1.173 3 D HN 0.702 nan 8.370 nan 0.000 0.467 4 R N 0.911 121.365 120.500 -0.077 0.000 2.716 4 R HA 0.629 4.988 4.340 0.032 0.000 0.271 4 R C -1.225 174.961 176.300 -0.190 0.000 1.028 4 R CA -0.905 55.053 56.100 -0.237 0.000 0.883 4 R CB 0.758 30.689 30.300 -0.615 0.000 1.250 4 R HN 0.223 nan 8.270 nan 0.000 0.465 5 I N 0.870 121.305 120.570 -0.224 0.000 2.441 5 I HA 0.337 4.526 4.170 0.032 0.000 0.295 5 I C -0.482 175.505 176.117 -0.216 0.000 0.994 5 I CA -0.630 60.576 61.300 -0.157 0.000 1.144 5 I CB 2.062 40.008 38.000 -0.089 0.000 1.314 5 I HN 0.521 nan 8.210 nan 0.000 0.445 6 E N 5.903 126.005 120.200 -0.164 0.000 2.216 6 E HA 0.375 4.744 4.350 0.032 0.000 0.260 6 E C -1.405 175.125 176.600 -0.116 0.000 0.880 6 E CA -0.860 55.442 56.400 -0.164 0.000 0.765 6 E CB 2.701 32.306 29.700 -0.159 0.000 1.174 6 E HN 0.263 nan 8.360 nan 0.000 0.417 7 L N 3.549 124.715 121.223 -0.094 0.000 2.275 7 L HA 0.427 4.786 4.340 0.032 0.000 0.288 7 L C -0.969 175.876 176.870 -0.042 0.000 1.046 7 L CA -0.229 54.572 54.840 -0.064 0.000 0.805 7 L CB 0.486 42.526 42.059 -0.031 0.000 1.193 7 L HN 0.385 nan 8.230 nan 0.000 0.426 8 R N 4.013 124.488 120.500 -0.041 0.000 2.561 8 R HA 0.591 4.950 4.340 0.032 0.000 0.297 8 R C 0.390 176.677 176.300 -0.023 0.000 0.969 8 R CA -0.161 55.925 56.100 -0.024 0.000 0.879 8 R CB 1.595 31.872 30.300 -0.037 0.000 1.178 8 R HN 0.883 nan 8.270 nan 0.000 0.445 9 G N 1.585 110.376 108.800 -0.015 0.000 2.137 9 G HA2 -0.272 3.707 3.960 0.032 0.000 0.237 9 G HA3 -0.272 3.707 3.960 0.032 0.000 0.237 9 G C -0.127 174.774 174.900 0.002 0.000 1.002 9 G CA 0.050 45.131 45.100 -0.032 0.000 0.702 9 G HN 0.436 nan 8.290 nan 0.000 0.515 10 L N 2.231 123.472 121.223 0.030 0.000 2.562 10 L HA 0.528 4.887 4.340 0.032 0.000 0.271 10 L C 0.431 177.344 176.870 0.072 0.000 1.167 10 L CA 0.788 55.657 54.840 0.048 0.000 0.917 10 L CB 0.395 42.488 42.059 0.057 0.000 1.187 10 L HN 0.140 nan 8.230 nan 0.000 0.482 11 T N 5.204 119.797 114.554 0.065 0.000 2.772 11 T HA 0.639 5.008 4.350 0.032 0.000 0.288 11 T C -0.711 174.054 174.700 0.108 0.000 0.994 11 T CA -0.409 61.740 62.100 0.082 0.000 0.951 11 T CB 0.966 69.863 68.868 0.048 0.000 0.933 11 T HN 0.344 nan 8.240 nan 0.000 0.447 12 V N 3.596 123.607 119.914 0.161 0.000 2.668 12 V HA 0.298 4.438 4.120 0.032 0.000 0.304 12 V C -0.153 176.098 176.094 0.262 0.000 1.071 12 V CA -1.103 61.304 62.300 0.179 0.000 0.894 12 V CB 1.821 33.733 31.823 0.148 0.000 1.008 12 V HN 0.876 nan 8.190 nan 0.000 0.425 13 H N 2.595 121.747 119.070 0.136 0.000 2.848 13 H HA 0.541 5.086 4.556 -0.018 0.000 0.341 13 H C 0.124 175.567 175.328 0.191 0.000 1.060 13 H CA 1.028 57.169 56.048 0.156 0.000 1.444 13 H CB 1.423 31.235 29.762 0.082 0.000 1.446 13 H HN 0.890 nan 8.280 nan 0.000 0.583 14 G N 3.281 112.014 108.800 -0.111 0.000 2.727 14 G HA2 0.323 4.303 3.960 0.032 0.000 0.289 14 G HA3 0.323 4.303 3.960 0.032 0.000 0.289 14 G C -0.366 174.402 174.900 -0.221 0.000 1.418 14 G CA -0.711 44.294 45.100 -0.158 0.000 0.818 14 G HN 0.631 nan 8.290 nan 0.000 0.486 15 R N -0.535 119.657 120.500 -0.512 0.000 2.629 15 R HA 0.182 4.541 4.340 0.032 0.000 0.408 15 R C -0.441 175.697 176.300 -0.270 0.000 1.057 15 R CA -0.310 55.619 56.100 -0.286 0.000 1.119 15 R CB 0.248 30.423 30.300 -0.208 0.000 1.403 15 R HN 0.658 nan 8.270 nan 0.000 0.576 16 H N -0.253 118.831 119.070 0.023 0.000 2.707 16 H HA 0.487 5.062 4.556 0.032 0.000 0.359 16 H C 0.799 176.225 175.328 0.165 0.000 1.113 16 H CA 0.610 56.668 56.048 0.017 0.000 1.422 16 H CB 1.171 30.818 29.762 -0.193 0.000 1.443 16 H HN 0.292 nan 8.280 nan 0.000 0.591 17 G N -0.117 108.796 108.800 0.189 0.000 2.376 17 G HA2 0.167 4.146 3.960 0.032 0.000 0.302 17 G HA3 0.167 4.146 3.960 0.032 0.000 0.302 17 G C 0.424 175.362 174.900 0.063 0.000 1.586 17 G CA -0.288 44.884 45.100 0.120 0.000 0.907 17 G HN 0.717 nan 8.290 nan 0.000 0.655 18 V N -1.655 118.308 119.914 0.081 0.000 2.667 18 V HA 0.292 4.432 4.120 0.032 0.000 0.252 18 V C 0.795 176.863 176.094 -0.045 0.000 1.065 18 V CA 0.930 63.253 62.300 0.039 0.000 1.083 18 V CB -0.790 31.093 31.823 0.101 0.000 0.692 18 V HN 0.567 nan 8.190 nan 0.000 0.468 19 Y N -0.799 119.453 120.300 -0.081 0.000 2.446 19 Y HA 0.788 5.355 4.550 0.028 0.000 0.338 19 Y C 1.297 177.110 175.900 -0.144 0.000 1.055 19 Y CA -0.198 57.852 58.100 -0.084 0.000 1.101 19 Y CB 2.015 40.450 38.460 -0.042 0.000 1.221 19 Y HN -0.010 nan 8.280 nan 0.000 0.460 20 A N 1.556 124.431 122.820 0.093 0.000 1.929 20 A HA -0.164 4.175 4.320 0.032 0.000 0.216 20 A C 2.046 179.681 177.584 0.086 0.000 1.176 20 A CA 1.724 53.793 52.037 0.053 0.000 0.628 20 A CB -1.103 17.936 19.000 0.065 0.000 0.816 20 A HN 0.999 nan 8.150 nan 0.000 0.444 21 H N -0.376 118.773 119.070 0.131 0.000 2.426 21 H HA -0.096 4.464 4.556 0.006 0.000 0.298 21 H C 1.260 176.637 175.328 0.081 0.000 1.107 21 H CA 1.621 57.725 56.048 0.094 0.000 1.298 21 H CB -0.239 29.575 29.762 0.086 0.000 1.377 21 H HN 0.606 nan 8.280 nan 0.000 0.519 22 E N 0.400 120.460 120.200 -0.234 0.000 2.435 22 E HA 0.040 4.409 4.350 0.032 0.000 0.195 22 E C 2.158 178.742 176.600 -0.027 0.000 1.029 22 E CA -0.156 56.151 56.400 -0.154 0.000 0.865 22 E CB 0.278 29.851 29.700 -0.212 0.000 0.833 22 E HN 0.468 nan 8.360 nan 0.000 0.510 23 R N 0.032 120.526 120.500 -0.011 0.000 2.210 23 R HA 0.030 4.390 4.340 0.032 0.000 0.203 23 R C 2.080 178.394 176.300 0.023 0.000 1.010 23 R CA 0.116 56.214 56.100 -0.003 0.000 1.008 23 R CB 0.306 30.602 30.300 -0.006 0.000 0.923 23 R HN 0.001 nan 8.270 nan 0.000 0.469 24 V N 0.395 120.339 119.914 0.050 0.000 2.223 24 V HA -0.209 3.930 4.120 0.032 0.000 0.244 24 V C 1.991 178.129 176.094 0.073 0.000 1.045 24 V CA 2.348 64.686 62.300 0.063 0.000 1.000 24 V CB -0.281 31.590 31.823 0.081 0.000 0.635 24 V HN 0.407 nan 8.190 nan 0.000 0.445 25 A N -2.013 120.863 122.820 0.093 0.000 2.382 25 A HA 0.577 4.916 4.320 0.032 0.000 0.228 25 A C 1.168 178.860 177.584 0.181 0.000 1.217 25 A CA 0.925 53.041 52.037 0.132 0.000 0.923 25 A CB 0.047 19.121 19.000 0.124 0.000 0.979 25 A HN 1.252 nan 8.150 nan 0.000 0.515 26 G N -0.218 108.623 108.800 0.068 0.000 2.782 26 G HA2 0.075 4.054 3.960 0.032 0.000 0.228 26 G HA3 0.075 4.054 3.960 0.032 0.000 0.228 26 G C -0.458 174.407 174.900 -0.058 0.000 1.372 26 G CA 0.058 45.104 45.100 -0.090 0.000 0.862 26 G HN 1.526 nan 8.290 nan 0.000 0.547 27 Q N -1.846 117.807 119.800 -0.245 0.000 2.685 27 Q HA 0.656 5.016 4.340 0.032 0.000 0.301 27 Q C -0.231 175.645 176.000 -0.207 0.000 0.924 27 Q CA -0.952 54.759 55.803 -0.153 0.000 0.755 27 Q CB 1.244 29.851 28.738 -0.218 0.000 1.470 27 Q HN 0.959 nan 8.270 nan 0.000 0.434 28 R N 0.780 121.203 120.500 -0.127 0.000 2.389 28 R HA 0.400 4.759 4.340 0.032 0.000 0.295 28 R C -1.456 174.660 176.300 -0.308 0.000 1.075 28 R CA 0.047 56.107 56.100 -0.067 0.000 1.005 28 R CB 0.356 30.650 30.300 -0.011 0.000 0.987 28 R HN 0.474 nan 8.270 nan 0.000 0.452 29 F N 3.224 123.214 119.950 0.068 0.000 2.480 29 F HA 0.437 5.020 4.527 0.094 0.000 0.329 29 F C -0.272 175.583 175.800 0.092 0.000 1.091 29 F CA -0.797 57.259 58.000 0.093 0.000 0.972 29 F CB 2.140 41.207 39.000 0.111 0.000 1.150 29 F HN 0.102 nan 8.300 nan 0.000 0.467 30 V N 4.805 124.888 119.914 0.282 0.000 2.540 30 V HA 0.481 4.621 4.120 0.032 0.000 0.302 30 V C -0.675 175.599 176.094 0.300 0.000 1.035 30 V CA -0.676 61.739 62.300 0.191 0.000 0.873 30 V CB 1.785 33.624 31.823 0.027 0.000 0.992 30 V HN 0.396 nan 8.190 nan 0.000 0.428 31 I N 3.619 124.317 120.570 0.214 0.000 2.474 31 I HA 0.586 4.775 4.170 0.032 0.000 0.294 31 I C -0.471 175.743 176.117 0.161 0.000 1.005 31 I CA -0.947 60.473 61.300 0.201 0.000 1.113 31 I CB 1.920 39.990 38.000 0.116 0.000 1.289 31 I HN 0.537 nan 8.210 nan 0.000 0.436 32 D N 5.146 125.650 120.400 0.174 0.000 2.248 32 D HA 0.619 5.278 4.640 0.032 0.000 0.246 32 D C -0.633 175.694 176.300 0.045 0.000 1.027 32 D CA -0.254 53.808 54.000 0.105 0.000 0.853 32 D CB 2.980 43.871 40.800 0.151 0.000 1.243 32 D HN 0.070 nan 8.370 nan 0.000 0.462 33 V N 1.306 121.219 119.914 -0.003 0.000 2.638 33 V HA 0.447 4.586 4.120 0.032 0.000 0.306 33 V C -0.144 175.884 176.094 -0.110 0.000 1.052 33 V CA -0.567 61.710 62.300 -0.038 0.000 0.885 33 V CB 2.201 33.997 31.823 -0.045 0.000 0.999 33 V HN 0.515 nan 8.190 nan 0.000 0.424 34 T N 4.016 118.480 114.554 -0.149 0.000 2.792 34 T HA 0.592 4.961 4.350 0.032 0.000 0.280 34 T C -0.496 173.964 174.700 -0.400 0.000 0.990 34 T CA -0.392 61.484 62.100 -0.372 0.000 0.960 34 T CB 1.577 70.111 68.868 -0.558 0.000 0.939 34 T HN 0.368 nan 8.240 nan 0.000 0.439 35 V N 3.912 123.571 119.914 -0.425 0.000 2.357 35 V HA 0.379 4.519 4.120 0.032 0.000 0.284 35 V C -0.466 175.475 176.094 -0.255 0.000 1.018 35 V CA -1.097 61.052 62.300 -0.252 0.000 0.841 35 V CB 1.212 32.861 31.823 -0.291 0.000 0.991 35 V HN 0.808 nan 8.190 nan 0.000 0.437 36 W N 6.345 127.647 121.300 0.003 0.000 2.332 36 W HA 0.709 5.388 4.660 0.031 0.000 0.306 36 W C -0.234 176.342 176.519 0.094 0.000 1.149 36 W CA -0.311 57.074 57.345 0.068 0.000 1.271 36 W CB 1.548 31.064 29.460 0.094 0.000 1.243 36 W HN 0.493 nan 8.180 nan 0.000 0.459 37 I N 2.734 123.455 120.570 0.252 0.000 2.908 37 I HA 0.146 4.335 4.170 0.032 0.000 0.300 37 I C -1.091 175.133 176.117 0.179 0.000 1.385 37 I CA -0.623 60.750 61.300 0.121 0.000 1.004 37 I CB 2.251 40.268 38.000 0.029 0.000 1.309 37 I HN 0.054 nan 8.210 nan 0.000 0.449 38 D N 6.279 126.786 120.400 0.178 0.000 2.317 38 D HA 0.281 4.940 4.640 0.032 0.000 0.252 38 D C 0.270 176.626 176.300 0.093 0.000 1.174 38 D CA 0.186 54.289 54.000 0.172 0.000 0.866 38 D CB 1.051 41.977 40.800 0.211 0.000 1.127 38 D HN 0.531 nan 8.370 nan 0.000 0.467 39 L N 3.172 124.442 121.223 0.079 0.000 2.640 39 L HA 0.242 4.601 4.340 0.032 0.000 0.230 39 L C 2.082 178.981 176.870 0.048 0.000 1.123 39 L CA -0.134 54.740 54.840 0.056 0.000 0.900 39 L CB 0.100 42.189 42.059 0.050 0.000 1.146 39 L HN 0.426 nan 8.230 nan 0.000 0.484 40 A N 0.718 123.569 122.820 0.052 0.000 1.933 40 A HA -0.231 4.109 4.320 0.032 0.000 0.218 40 A C 2.201 179.804 177.584 0.033 0.000 1.175 40 A CA 1.901 53.963 52.037 0.041 0.000 0.628 40 A CB -0.195 18.830 19.000 0.042 0.000 0.814 40 A HN 0.364 nan 8.150 nan 0.000 0.444 41 E N 0.398 120.617 120.200 0.033 0.000 2.106 41 E HA -0.026 4.343 4.350 0.032 0.000 0.192 41 E C 1.951 178.563 176.600 0.020 0.000 0.984 41 E CA 1.525 57.940 56.400 0.024 0.000 0.806 41 E CB -0.494 29.219 29.700 0.022 0.000 0.750 41 E HN 0.445 nan 8.360 nan 0.000 0.458 42 A N 0.766 123.599 122.820 0.023 0.000 1.933 42 A HA -0.029 4.311 4.320 0.032 0.000 0.218 42 A C 2.421 180.017 177.584 0.020 0.000 1.175 42 A CA 1.940 53.989 52.037 0.020 0.000 0.628 42 A CB -0.936 18.079 19.000 0.026 0.000 0.814 42 A HN 0.385 nan 8.150 nan 0.000 0.444 43 A N -0.199 122.636 122.820 0.024 0.000 2.015 43 A HA -0.163 4.176 4.320 0.032 0.000 0.219 43 A C 1.875 179.470 177.584 0.018 0.000 1.163 43 A CA 1.594 53.644 52.037 0.022 0.000 0.646 43 A CB -0.677 18.337 19.000 0.024 0.000 0.806 43 A HN 0.721 nan 8.150 nan 0.000 0.448 44 N N -0.469 118.241 118.700 0.017 0.000 2.333 44 N HA -0.100 4.660 4.740 0.032 0.000 0.178 44 N C 1.873 177.390 175.510 0.010 0.000 1.018 44 N CA 1.152 54.210 53.050 0.014 0.000 0.882 44 N CB 0.031 38.526 38.487 0.014 0.000 0.984 44 N HN 0.612 nan 8.380 nan 0.000 0.434 45 S N -0.457 115.249 115.700 0.009 0.000 2.492 45 S HA 0.015 4.505 4.470 0.032 0.000 0.218 45 S C 0.579 175.182 174.600 0.005 0.000 1.016 45 S CA 0.263 58.466 58.200 0.006 0.000 0.916 45 S CB 0.411 63.613 63.200 0.003 0.000 0.791 45 S HN 0.154 nan 8.310 nan 0.000 0.513 46 D N 1.314 121.718 120.400 0.007 0.000 2.837 46 D HA -0.151 4.508 4.640 0.032 0.000 0.230 46 D C -0.975 175.326 176.300 0.000 0.000 1.152 46 D CA 1.075 55.079 54.000 0.007 0.000 0.736 46 D CB -1.474 39.330 40.800 0.007 0.000 1.084 46 D HN 0.575 nan 8.370 nan 0.000 0.429 47 D N -0.053 120.345 120.400 -0.002 0.000 2.303 47 D HA 0.184 4.843 4.640 0.032 0.000 0.236 47 D C 1.243 177.534 176.300 -0.016 0.000 1.068 47 D CA -0.672 53.322 54.000 -0.010 0.000 0.830 47 D CB 1.071 41.864 40.800 -0.010 0.000 1.109 47 D HN 0.116 nan 8.370 nan 0.000 0.496 48 L N 4.874 126.081 121.223 -0.027 0.000 2.127 48 L HA -0.079 4.281 4.340 0.032 0.000 0.211 48 L C 1.968 178.810 176.870 -0.045 0.000 1.089 48 L CA 2.244 57.060 54.840 -0.041 0.000 0.757 48 L CB -0.394 41.627 42.059 -0.064 0.000 0.899 48 L HN 0.537 nan 8.230 nan 0.000 0.434 49 A N -1.199 121.595 122.820 -0.043 0.000 2.070 49 A HA -0.184 4.155 4.320 0.032 0.000 0.220 49 A C 1.765 179.325 177.584 -0.040 0.000 1.159 49 A CA 1.671 53.679 52.037 -0.049 0.000 0.656 49 A CB -0.632 18.343 19.000 -0.042 0.000 0.800 49 A HN 0.522 nan 8.150 nan 0.000 0.453 50 D N -1.068 119.318 120.400 -0.023 0.000 2.349 50 D HA 0.082 4.742 4.640 0.032 0.000 0.224 50 D C 0.749 177.051 176.300 0.002 0.000 1.029 50 D CA 0.854 54.849 54.000 -0.009 0.000 0.879 50 D CB 0.239 41.039 40.800 -0.001 0.000 0.906 50 D HN 0.391 nan 8.370 nan 0.000 0.528 51 T N -1.627 112.928 114.554 0.000 0.000 2.742 51 T HA 0.273 4.643 4.350 0.032 0.000 0.282 51 T C -1.557 173.168 174.700 0.042 0.000 1.025 51 T CA -0.671 61.451 62.100 0.037 0.000 1.020 51 T CB 0.835 69.734 68.868 0.051 0.000 1.317 51 T HN -0.201 nan 8.240 nan 0.000 0.538 52 Y N 2.386 122.674 120.300 -0.019 0.000 2.383 52 Y HA 0.363 4.932 4.550 0.032 0.000 0.344 52 Y C 0.209 176.100 175.900 -0.016 0.000 0.986 52 Y CA -1.030 57.059 58.100 -0.019 0.000 1.175 52 Y CB 0.492 38.945 38.460 -0.012 0.000 1.152 52 Y HN 0.555 nan 8.280 nan 0.000 0.511 53 D N 4.895 125.324 120.400 0.048 0.000 2.382 53 D HA -0.099 4.560 4.640 0.032 0.000 0.259 53 D C 0.671 177.044 176.300 0.122 0.000 1.224 53 D CA 0.095 54.087 54.000 -0.013 0.000 0.894 53 D CB 0.310 41.039 40.800 -0.119 0.000 1.127 53 D HN 0.599 nan 8.370 nan 0.000 0.487 54 Y N 2.716 123.098 120.300 0.135 0.000 2.333 54 Y HA -0.097 4.473 4.550 0.032 0.000 0.290 54 Y C 1.727 177.685 175.900 0.097 0.000 1.144 54 Y CA 0.441 58.607 58.100 0.111 0.000 1.228 54 Y CB -1.038 37.453 38.460 0.051 0.000 0.985 54 Y HN 0.199 nan 8.280 nan 0.000 0.542 55 V N 1.470 121.374 119.914 -0.017 0.000 2.343 55 V HA -0.254 3.886 4.120 0.032 0.000 0.247 55 V C 2.515 178.670 176.094 0.102 0.000 1.051 55 V CA 2.259 64.599 62.300 0.067 0.000 1.036 55 V CB -0.583 31.196 31.823 -0.074 0.000 0.654 55 V HN 0.407 nan 8.190 nan 0.000 0.451 56 R N -0.776 119.777 120.500 0.090 0.000 2.200 56 R HA 0.128 4.487 4.340 0.032 0.000 0.208 56 R C 2.245 178.681 176.300 0.227 0.000 1.033 56 R CA 0.472 56.642 56.100 0.117 0.000 1.000 56 R CB -0.278 30.061 30.300 0.064 0.000 0.906 56 R HN 0.426 nan 8.270 nan 0.000 0.462 57 L N 0.718 122.131 121.223 0.317 0.000 1.970 57 L HA -0.207 4.152 4.340 0.032 0.000 0.212 57 L C 2.398 179.377 176.870 0.182 0.000 1.071 57 L CA 1.815 56.843 54.840 0.313 0.000 0.751 57 L CB -0.531 41.670 42.059 0.237 0.000 0.889 57 L HN 0.177 nan 8.230 nan 0.000 0.432 58 A N -0.386 122.530 122.820 0.161 0.000 1.902 58 A HA -0.237 4.102 4.320 0.032 0.000 0.217 58 A C 2.440 180.075 177.584 0.085 0.000 1.181 58 A CA 2.126 54.230 52.037 0.112 0.000 0.623 58 A CB -0.749 18.325 19.000 0.123 0.000 0.818 58 A HN 0.668 nan 8.150 nan 0.000 0.443 59 S N -0.243 115.508 115.700 0.086 0.000 2.355 59 S HA -0.195 4.294 4.470 0.032 0.000 0.222 59 S C 2.020 176.633 174.600 0.021 0.000 1.031 59 S CA 1.441 59.672 58.200 0.052 0.000 0.993 59 S CB -0.383 62.845 63.200 0.048 0.000 0.859 59 S HN 0.509 nan 8.310 nan 0.000 0.453 60 R N 2.015 122.525 120.500 0.016 0.000 2.090 60 R HA 0.264 4.623 4.340 0.032 0.000 0.228 60 R C 2.411 178.654 176.300 -0.094 0.000 1.110 60 R CA 1.338 57.379 56.100 -0.099 0.000 0.973 60 R CB -1.165 28.974 30.300 -0.267 0.000 0.869 60 R HN 0.480 nan 8.270 nan 0.000 0.440 61 A N 0.319 123.130 122.820 -0.015 0.000 1.908 61 A HA -0.106 4.234 4.320 0.032 0.000 0.218 61 A C 2.346 179.931 177.584 0.002 0.000 1.181 61 A CA 1.866 53.903 52.037 -0.001 0.000 0.627 61 A CB -1.045 17.977 19.000 0.037 0.000 0.818 61 A HN 0.485 nan 8.150 nan 0.000 0.445 62 A N -0.400 122.432 122.820 0.020 0.000 1.929 62 A HA -0.104 4.236 4.320 0.032 0.000 0.216 62 A C 1.864 179.458 177.584 0.016 0.000 1.176 62 A CA 1.521 53.578 52.037 0.032 0.000 0.628 62 A CB -0.492 18.535 19.000 0.046 0.000 0.816 62 A HN 0.622 nan 8.150 nan 0.000 0.444 63 E N -0.165 120.033 120.200 -0.004 0.000 2.085 63 E HA -0.197 4.172 4.350 0.032 0.000 0.194 63 E C 1.794 178.382 176.600 -0.020 0.000 0.994 63 E CA 1.492 57.883 56.400 -0.014 0.000 0.801 63 E CB -0.324 29.355 29.700 -0.035 0.000 0.743 63 E HN 0.716 nan 8.360 nan 0.000 0.453 64 I N 0.299 120.845 120.570 -0.040 0.000 2.202 64 I HA -0.239 3.950 4.170 0.032 0.000 0.242 64 I C 2.277 178.389 176.117 -0.008 0.000 1.091 64 I CA 0.711 61.987 61.300 -0.040 0.000 1.368 64 I CB -0.152 37.805 38.000 -0.071 0.000 1.058 64 I HN -0.011 nan 8.210 nan 0.000 0.410 65 V N 1.023 120.934 119.914 -0.004 0.000 2.407 65 V HA -0.272 3.867 4.120 0.032 0.000 0.248 65 V C 2.487 178.622 176.094 0.068 0.000 1.055 65 V CA 1.976 64.296 62.300 0.033 0.000 1.049 65 V CB -0.977 30.858 31.823 0.021 0.000 0.662 65 V HN 0.516 nan 8.190 nan 0.000 0.455 66 A N -0.104 122.734 122.820 0.029 0.000 2.206 66 A HA 0.326 4.665 4.320 0.032 0.000 0.211 66 A C 1.573 179.148 177.584 -0.016 0.000 1.158 66 A CA 0.890 52.932 52.037 0.008 0.000 0.761 66 A CB -0.658 18.363 19.000 0.036 0.000 0.801 66 A HN 0.520 nan 8.150 nan 0.000 0.473 67 G N -0.072 108.729 108.800 0.002 0.000 2.485 67 G HA2 0.422 4.401 3.960 0.032 0.000 0.260 67 G HA3 0.422 4.401 3.960 0.032 0.000 0.260 67 G C -2.476 172.422 174.900 -0.004 0.000 1.459 67 G CA -1.145 43.956 45.100 0.002 0.000 1.060 67 G HN 0.180 nan 8.290 nan 0.000 0.546 68 P HA 0.160 nan 4.420 nan 0.000 0.261 68 P C -2.330 174.994 177.300 0.039 0.000 1.173 68 P CA -0.391 62.713 63.100 0.006 0.000 0.760 68 P CB 0.223 31.929 31.700 0.009 0.000 0.783 69 P HA 0.179 nan 4.420 nan 0.000 0.271 69 P C -0.309 177.069 177.300 0.130 0.000 1.216 69 P CA 0.108 63.207 63.100 -0.002 0.000 0.771 69 P CB 0.649 32.301 31.700 -0.080 0.000 0.864 70 R N 2.611 123.294 120.500 0.305 0.000 2.787 70 R HA 0.356 4.716 4.340 0.032 0.000 0.271 70 R C 1.155 177.505 176.300 0.084 0.000 0.993 70 R CA -0.913 55.249 56.100 0.103 0.000 0.993 70 R CB 0.663 30.950 30.300 -0.022 0.000 1.155 70 R HN 0.293 nan 8.270 nan 0.000 0.486 71 K N 0.822 121.240 120.400 0.030 0.000 2.025 71 K HA 0.093 4.433 4.320 0.032 0.000 0.207 71 K C 0.806 177.433 176.600 0.044 0.000 1.049 71 K CA 1.229 57.534 56.287 0.030 0.000 0.933 71 K CB -0.074 32.426 32.500 0.001 0.000 0.714 71 K HN 0.385 nan 8.250 nan 0.000 0.438 72 L N 1.671 122.899 121.223 0.008 0.000 2.325 72 L HA 0.331 4.691 4.340 0.032 0.000 0.278 72 L C 1.652 178.489 176.870 -0.056 0.000 1.023 72 L CA -0.505 54.334 54.840 -0.001 0.000 0.811 72 L CB 1.376 43.428 42.059 -0.013 0.000 1.249 72 L HN -0.004 nan 8.230 nan 0.000 0.431 73 I N -1.978 118.577 120.570 -0.025 0.000 2.830 73 I HA -0.114 4.075 4.170 0.032 0.000 0.263 73 I C 1.566 177.627 176.117 -0.092 0.000 1.230 73 I CA 0.814 62.064 61.300 -0.082 0.000 1.480 73 I CB -0.189 37.830 38.000 0.032 0.000 1.095 73 I HN 0.667 nan 8.210 nan 0.000 0.455 74 E N 1.866 122.033 120.200 -0.055 0.000 2.070 74 E HA -0.177 4.192 4.350 0.032 0.000 0.197 74 E C 2.192 178.753 176.600 -0.066 0.000 1.004 74 E CA 2.507 58.878 56.400 -0.049 0.000 0.805 74 E CB -0.440 29.242 29.700 -0.029 0.000 0.744 74 E HN 0.529 nan 8.360 nan 0.000 0.451 75 T N 0.052 114.557 114.554 -0.081 0.000 2.746 75 T HA -0.129 4.240 4.350 0.032 0.000 0.267 75 T C 2.019 176.645 174.700 -0.123 0.000 1.039 75 T CA 1.282 63.329 62.100 -0.087 0.000 1.142 75 T CB -0.349 68.470 68.868 -0.081 0.000 0.866 75 T HN -0.027 nan 8.240 nan 0.000 0.444 76 V N 1.593 121.379 119.914 -0.212 0.000 2.295 76 V HA -0.117 4.022 4.120 0.032 0.000 0.246 76 V C 2.909 178.911 176.094 -0.154 0.000 1.049 76 V CA 2.053 64.190 62.300 -0.271 0.000 1.024 76 V CB -1.418 30.092 31.823 -0.522 0.000 0.648 76 V HN 0.602 nan 8.190 nan 0.000 0.447 77 G N -0.599 108.130 108.800 -0.119 0.000 2.408 77 G HA2 -0.141 3.838 3.960 0.032 0.000 0.217 77 G HA3 -0.141 3.838 3.960 0.032 0.000 0.217 77 G C 1.740 176.618 174.900 -0.036 0.000 1.150 77 G CA 0.930 45.991 45.100 -0.065 0.000 0.776 77 G HN 0.612 nan 8.290 nan 0.000 0.542 78 A N 0.597 123.394 122.820 -0.038 0.000 1.972 78 A HA -0.005 4.334 4.320 0.032 0.000 0.219 78 A C 2.115 179.697 177.584 -0.003 0.000 1.169 78 A CA 1.966 53.994 52.037 -0.016 0.000 0.635 78 A CB -0.357 18.632 19.000 -0.019 0.000 0.810 78 A HN 0.484 nan 8.150 nan 0.000 0.446 79 E N -0.154 120.035 120.200 -0.018 0.000 2.072 79 E HA -0.129 4.240 4.350 0.032 0.000 0.190 79 E C 1.846 178.466 176.600 0.034 0.000 0.982 79 E CA 1.084 57.484 56.400 -0.001 0.000 0.803 79 E CB -0.195 29.487 29.700 -0.030 0.000 0.755 79 E HN 0.674 nan 8.360 nan 0.000 0.453 80 I N 1.023 121.601 120.570 0.013 0.000 2.179 80 I HA -0.253 3.936 4.170 0.032 0.000 0.242 80 I C 2.627 178.802 176.117 0.097 0.000 1.088 80 I CA 1.062 62.394 61.300 0.053 0.000 1.357 80 I CB -0.399 37.611 38.000 0.017 0.000 1.051 80 I HN 0.165 nan 8.210 nan 0.000 0.409 81 A N 0.833 123.687 122.820 0.056 0.000 1.883 81 A HA -0.245 4.094 4.320 0.032 0.000 0.217 81 A C 1.902 179.526 177.584 0.067 0.000 1.186 81 A CA 2.229 54.300 52.037 0.057 0.000 0.624 81 A CB -0.681 18.343 19.000 0.040 0.000 0.822 81 A HN 0.378 nan 8.150 nan 0.000 0.444 82 D N -1.473 118.966 120.400 0.066 0.000 2.178 82 D HA -0.129 4.531 4.640 0.032 0.000 0.201 82 D C 1.637 177.990 176.300 0.088 0.000 0.980 82 D CA 1.643 55.681 54.000 0.062 0.000 0.842 82 D CB -0.571 40.259 40.800 0.049 0.000 0.948 82 D HN 0.779 nan 8.370 nan 0.000 0.472 83 H N 0.714 119.805 119.070 0.036 0.000 2.293 83 H HA -0.068 4.508 4.556 0.033 0.000 0.300 83 H C 1.898 177.285 175.328 0.099 0.000 1.082 83 H CA 1.586 57.668 56.048 0.057 0.000 1.308 83 H CB -0.310 29.484 29.762 0.054 0.000 1.375 83 H HN -0.089 nan 8.280 nan 0.000 0.495 84 V N 0.651 120.578 119.914 0.022 0.000 2.332 84 V HA -0.285 3.855 4.120 0.032 0.000 0.248 84 V C 2.371 178.472 176.094 0.013 0.000 1.055 84 V CA 1.908 64.204 62.300 -0.007 0.000 1.038 84 V CB -0.513 31.290 31.823 -0.034 0.000 0.651 84 V HN 0.517 nan 8.190 nan 0.000 0.450 85 M N -0.469 119.139 119.600 0.013 0.000 2.549 85 M HA -0.102 4.397 4.480 0.032 0.000 0.260 85 M C 1.611 177.913 176.300 0.003 0.000 1.076 85 M CA 1.002 56.314 55.300 0.020 0.000 1.090 85 M CB -1.254 31.361 32.600 0.026 0.000 1.418 85 M HN 0.355 nan 8.290 nan 0.000 0.486 86 D N 0.708 121.087 120.400 -0.035 0.000 2.309 86 D HA -0.095 4.565 4.640 0.032 0.000 0.212 86 D C 0.544 176.819 176.300 -0.041 0.000 0.968 86 D CA 0.758 54.730 54.000 -0.045 0.000 0.882 86 D CB -0.134 40.620 40.800 -0.077 0.000 0.918 86 D HN 0.303 nan 8.370 nan 0.000 0.503 87 D N 1.226 121.618 120.400 -0.012 0.000 2.359 87 D HA -0.028 4.631 4.640 0.032 0.000 0.250 87 D C 1.015 177.319 176.300 0.006 0.000 1.264 87 D CA -0.115 53.886 54.000 0.002 0.000 0.911 87 D CB 0.741 41.601 40.800 0.101 0.000 1.056 87 D HN -0.105 nan 8.370 nan 0.000 0.499 88 Q N 2.929 122.719 119.800 -0.016 0.000 2.439 88 Q HA -0.112 4.247 4.340 0.032 0.000 0.211 88 Q C 1.401 177.376 176.000 -0.041 0.000 0.978 88 Q CA 0.769 56.561 55.803 -0.018 0.000 0.897 88 Q CB 0.066 28.795 28.738 -0.015 0.000 0.956 88 Q HN 0.567 nan 8.270 nan 0.000 0.483 89 R N -0.521 119.949 120.500 -0.050 0.000 2.275 89 R HA 0.074 4.433 4.340 0.032 0.000 0.199 89 R C 0.493 176.652 176.300 -0.235 0.000 0.989 89 R CA -0.010 56.021 56.100 -0.116 0.000 1.016 89 R CB 0.265 30.527 30.300 -0.063 0.000 0.918 89 R HN -0.073 nan 8.270 nan 0.000 0.473 90 V N 1.848 121.700 119.914 -0.104 0.000 2.479 90 V HA -0.042 4.097 4.120 0.032 0.000 0.281 90 V C 0.904 176.945 176.094 -0.089 0.000 1.031 90 V CA 0.241 62.492 62.300 -0.082 0.000 1.038 90 V CB 0.898 32.735 31.823 0.023 0.000 0.981 90 V HN 0.297 nan 8.190 nan 0.000 0.478 91 H N 3.000 122.137 119.070 0.111 0.000 2.403 91 H HA 0.468 5.043 4.556 0.032 0.000 0.298 91 H C 0.799 176.168 175.328 0.068 0.000 1.059 91 H CA 0.914 57.012 56.048 0.082 0.000 1.363 91 H CB 0.387 30.201 29.762 0.085 0.000 1.410 91 H HN 0.756 nan 8.280 nan 0.000 0.528 92 A N -0.007 122.964 122.820 0.252 0.000 2.601 92 A HA 0.572 4.912 4.320 0.032 0.000 0.291 92 A C -1.770 176.018 177.584 0.340 0.000 1.075 92 A CA -0.438 51.713 52.037 0.190 0.000 0.671 92 A CB 1.326 20.337 19.000 0.018 0.000 1.277 92 A HN 0.061 nan 8.150 nan 0.000 0.417 93 V N -0.016 120.058 119.914 0.268 0.000 2.971 93 V HA 0.724 4.863 4.120 0.032 0.000 0.309 93 V C -1.454 174.811 176.094 0.284 0.000 1.130 93 V CA -0.416 62.057 62.300 0.289 0.000 0.964 93 V CB 2.094 33.981 31.823 0.107 0.000 1.029 93 V HN 0.936 nan 8.190 nan 0.000 0.427 94 E N 3.659 124.048 120.200 0.315 0.000 2.199 94 E HA 0.589 4.958 4.350 0.032 0.000 0.265 94 E C -1.631 175.030 176.600 0.101 0.000 0.882 94 E CA -0.570 55.962 56.400 0.219 0.000 0.759 94 E CB 2.440 32.337 29.700 0.329 0.000 1.148 94 E HN 0.504 nan 8.360 nan 0.000 0.412 95 V N 2.013 121.963 119.914 0.059 0.000 2.409 95 V HA 0.510 4.650 4.120 0.032 0.000 0.291 95 V C -0.296 175.797 176.094 -0.001 0.000 1.020 95 V CA -0.716 61.599 62.300 0.026 0.000 0.848 95 V CB 1.522 33.355 31.823 0.017 0.000 0.990 95 V HN 0.746 nan 8.190 nan 0.000 0.430 96 A N 5.055 127.866 122.820 -0.014 0.000 2.249 96 A HA 0.773 5.113 4.320 0.032 0.000 0.314 96 A C -0.576 176.929 177.584 -0.132 0.000 1.290 96 A CA -0.451 51.516 52.037 -0.116 0.000 0.893 96 A CB 0.967 19.868 19.000 -0.164 0.000 1.165 96 A HN 0.686 nan 8.150 nan 0.000 0.530 97 V N 5.362 125.195 119.914 -0.134 0.000 2.328 97 V HA 0.283 4.423 4.120 0.032 0.000 0.278 97 V C -0.189 175.886 176.094 -0.032 0.000 1.021 97 V CA -0.518 61.772 62.300 -0.018 0.000 0.838 97 V CB 0.515 32.339 31.823 0.003 0.000 0.999 97 V HN 0.873 nan 8.190 nan 0.000 0.447 98 H N 4.288 123.447 119.070 0.150 0.000 2.467 98 H HA 0.451 5.023 4.556 0.028 0.000 0.331 98 H C -0.291 175.129 175.328 0.152 0.000 1.120 98 H CA -0.642 55.486 56.048 0.133 0.000 1.270 98 H CB 2.333 32.148 29.762 0.090 0.000 1.466 98 H HN 0.493 nan 8.280 nan 0.000 0.504 99 K N 3.751 124.282 120.400 0.217 0.000 2.954 99 K HA 0.187 4.526 4.320 0.032 0.000 0.171 99 K C -2.080 174.567 176.600 0.078 0.000 1.079 99 K CA -1.727 54.583 56.287 0.039 0.000 0.908 99 K CB 0.730 33.281 32.500 0.085 0.000 1.142 99 K HN 0.338 nan 8.250 nan 0.000 0.613 100 P HA -0.158 nan 4.420 nan 0.000 0.223 100 P C 0.113 177.359 177.300 -0.089 0.000 1.144 100 P CA 1.072 64.163 63.100 -0.014 0.000 0.783 100 P CB 0.276 31.931 31.700 -0.075 0.000 0.771 101 Q N -0.923 118.847 119.800 -0.051 0.000 2.172 101 Q HA 0.367 4.726 4.340 0.032 0.000 0.217 101 Q C 0.285 176.322 176.000 0.062 0.000 0.832 101 Q CA -0.545 55.234 55.803 -0.039 0.000 1.010 101 Q CB 0.527 29.217 28.738 -0.080 0.000 1.133 101 Q HN 0.069 nan 8.270 nan 0.000 0.489 102 A N 3.646 126.573 122.820 0.178 0.000 2.573 102 A HA 0.054 4.393 4.320 0.032 0.000 0.250 102 A C -1.940 175.773 177.584 0.215 0.000 1.049 102 A CA -0.586 51.566 52.037 0.191 0.000 0.767 102 A CB -0.302 18.827 19.000 0.215 0.000 0.965 102 A HN 0.077 nan 8.150 nan 0.000 0.514 103 P HA 0.285 nan 4.420 nan 0.000 0.252 103 P C -0.644 176.718 177.300 0.103 0.000 1.727 103 P CA 0.505 63.696 63.100 0.151 0.000 1.134 103 P CB 0.020 31.857 31.700 0.229 0.000 1.876 104 I N 4.802 125.433 120.570 0.100 0.000 2.530 104 I HA 0.318 4.507 4.170 0.032 0.000 0.297 104 I C -1.408 174.747 176.117 0.063 0.000 1.011 104 I CA -3.035 58.278 61.300 0.021 0.000 1.107 104 I CB 3.227 41.147 38.000 -0.133 0.000 1.285 104 I HN 0.000 nan 8.210 nan 0.000 0.436 105 P HA 0.026 nan 4.420 nan 0.000 0.229 105 P C -0.330 177.006 177.300 0.060 0.000 1.160 105 P CA 0.528 63.648 63.100 0.034 0.000 0.777 105 P CB 0.174 31.877 31.700 0.004 0.000 0.814 106 Q N -0.268 119.565 119.800 0.055 0.000 2.454 106 Q HA 0.239 4.599 4.340 0.032 0.000 0.247 106 Q C 0.081 176.225 176.000 0.240 0.000 1.028 106 Q CA 0.721 56.577 55.803 0.089 0.000 0.910 106 Q CB -0.182 28.561 28.738 0.007 0.000 1.276 106 Q HN -0.058 nan 8.270 nan 0.000 0.489 107 T N 3.202 117.879 114.554 0.205 0.000 2.767 107 T HA 0.642 5.012 4.350 0.032 0.000 0.288 107 T C -0.856 174.027 174.700 0.305 0.000 0.963 107 T CA -0.338 61.890 62.100 0.213 0.000 1.019 107 T CB -0.217 68.703 68.868 0.086 0.000 0.923 107 T HN 0.454 nan 8.240 nan 0.000 0.468 108 F N 0.325 120.276 119.950 0.001 0.000 2.693 108 F HA 0.541 5.082 4.527 0.023 0.000 0.309 108 F C -0.122 175.681 175.800 0.005 0.000 1.129 108 F CA -1.162 56.841 58.000 0.005 0.000 0.948 108 F CB 0.970 39.975 39.000 0.009 0.000 1.315 108 F HN 0.244 nan 8.300 nan 0.000 0.447 109 D N 0.173 120.560 120.400 -0.021 0.000 2.149 109 D HA 0.072 4.731 4.640 0.032 0.000 0.206 109 D C -0.398 175.804 176.300 -0.163 0.000 0.967 109 D CA 1.776 55.689 54.000 -0.145 0.000 0.848 109 D CB 0.221 41.004 40.800 -0.027 0.000 0.998 109 D HN 0.670 nan 8.370 nan 0.000 0.474 110 D N -1.159 119.331 120.400 0.149 0.000 2.623 110 D HA 0.359 5.019 4.640 0.032 0.000 0.241 110 D C -1.837 174.729 176.300 0.444 0.000 1.241 110 D CA -0.656 53.495 54.000 0.252 0.000 0.788 110 D CB 2.398 43.302 40.800 0.174 0.000 1.413 110 D HN -0.206 nan 8.370 nan 0.000 0.429 111 V N 1.065 121.213 119.914 0.390 0.000 2.841 111 V HA 1.009 5.148 4.120 0.032 0.000 0.310 111 V C -1.346 174.843 176.094 0.158 0.000 1.090 111 V CA 0.225 62.654 62.300 0.215 0.000 0.930 111 V CB 1.274 33.154 31.823 0.095 0.000 1.014 111 V HN 0.983 nan 8.190 nan 0.000 0.425 112 A N 4.256 127.114 122.820 0.064 0.000 2.586 112 A HA 0.881 5.220 4.320 0.032 0.000 0.290 112 A C -1.137 176.419 177.584 -0.047 0.000 1.086 112 A CA 0.039 52.061 52.037 -0.026 0.000 0.665 112 A CB 1.670 20.523 19.000 -0.245 0.000 1.279 112 A HN 2.061 nan 8.150 nan 0.000 0.423 113 V N -1.523 118.348 119.914 -0.071 0.000 2.715 113 V HA 0.914 5.054 4.120 0.032 0.000 0.310 113 V C -0.771 175.276 176.094 -0.079 0.000 1.054 113 V CA -0.763 61.504 62.300 -0.055 0.000 0.928 113 V CB 1.467 33.271 31.823 -0.031 0.000 1.007 113 V HN 1.012 nan 8.190 nan 0.000 0.437 114 V N 5.198 125.085 119.914 -0.045 0.000 2.407 114 V HA 0.522 4.662 4.120 0.032 0.000 0.291 114 V C -0.437 175.652 176.094 -0.007 0.000 1.018 114 V CA -0.420 61.863 62.300 -0.028 0.000 0.842 114 V CB 1.325 33.144 31.823 -0.007 0.000 0.996 114 V HN 0.752 nan 8.190 nan 0.000 0.426 115 I N 4.879 125.448 120.570 -0.002 0.000 2.359 115 I HA 0.534 4.723 4.170 0.032 0.000 0.294 115 I C 0.198 176.331 176.117 0.026 0.000 0.987 115 I CA -0.366 60.937 61.300 0.005 0.000 1.225 115 I CB 1.523 39.521 38.000 -0.003 0.000 1.366 115 I HN 0.653 nan 8.210 nan 0.000 0.466 116 R N 6.251 126.764 120.500 0.021 0.000 2.514 116 R HA 0.602 4.962 4.340 0.032 0.000 0.301 116 R C -0.901 175.411 176.300 0.019 0.000 0.962 116 R CA -0.652 55.466 56.100 0.030 0.000 0.882 116 R CB 1.554 31.856 30.300 0.004 0.000 1.143 116 R HN 0.538 nan 8.270 nan 0.000 0.452 117 R N 1.384 121.905 120.500 0.035 0.000 2.807 117 R HA 0.507 4.867 4.340 0.032 0.000 0.276 117 R C -1.036 175.278 176.300 0.023 0.000 0.979 117 R CA -0.701 55.414 56.100 0.025 0.000 0.928 117 R CB 2.187 32.507 30.300 0.034 0.000 1.191 117 R HN 0.973 nan 8.270 nan 0.000 0.471 118 S N 0.496 116.202 115.700 0.011 0.000 2.611 118 S HA 0.638 5.127 4.470 0.032 0.000 0.268 118 S C -0.798 173.811 174.600 0.015 0.000 1.156 118 S CA -1.143 57.062 58.200 0.009 0.000 0.817 118 S CB 2.283 65.460 63.200 -0.039 0.000 1.122 118 S HN 0.566 nan 8.310 nan 0.000 0.466 119 R N 0.000 120.517 120.500 0.028 0.000 2.786 119 R HA 0.000 4.359 4.340 0.032 0.000 0.208 119 R CA 0.000 56.116 56.100 0.026 0.000 0.921 119 R CB 0.000 30.329 30.300 0.049 0.000 0.687 119 R HN 0.000 nan 8.270 nan 0.000 0.535