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 2wiu_1_B DATA FIRST_RESID 6 DATA SEQUENCE KIYSPTQLAN AMKLVRQQNG WTQSELAKKI GIKQATISNF ENNPDNTTLT DATA SEQUENCE TFFKILQSLE LSMTLCDXXX XXXXXXXNLE W 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.501 176.600 -0.166 0.000 0.988 6 K CA 0.000 56.222 56.287 -0.108 0.000 0.838 6 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 7 I N 2.451 122.785 120.570 -0.393 0.000 2.647 7 I HA 0.376 4.546 4.170 0.000 0.000 0.295 7 I C -0.646 175.233 176.117 -0.397 0.000 1.078 7 I CA -0.486 60.678 61.300 -0.228 0.000 1.048 7 I CB 1.664 39.596 38.000 -0.114 0.000 1.239 7 I HN 0.712 nan 8.210 nan 0.000 0.421 8 Y N 2.111 122.398 120.300 -0.022 0.000 2.648 8 Y HA 0.181 4.731 4.550 0.000 0.000 0.270 8 Y C 0.521 176.402 175.900 -0.031 0.000 1.043 8 Y CA -0.319 57.767 58.100 -0.023 0.000 1.238 8 Y CB 0.899 39.351 38.460 -0.014 0.000 1.385 8 Y HN 0.544 nan 8.280 nan 0.000 0.569 9 S N -1.640 114.114 115.700 0.089 0.000 2.618 9 S HA 0.469 4.939 4.470 0.000 0.000 0.277 9 S C -2.525 172.062 174.600 -0.022 0.000 1.138 9 S CA -1.466 56.751 58.200 0.028 0.000 0.844 9 S CB 2.367 65.585 63.200 0.030 0.000 1.127 9 S HN -0.287 nan 8.310 nan 0.000 0.474 10 P HA -0.084 nan 4.420 nan 0.000 0.216 10 P C 1.426 178.684 177.300 -0.070 0.000 1.153 10 P CA 1.727 64.794 63.100 -0.055 0.000 0.858 10 P CB -0.434 31.242 31.700 -0.040 0.000 0.789 11 T N -0.555 113.962 114.554 -0.061 0.000 2.720 11 T HA -0.233 4.117 4.350 0.000 0.000 0.268 11 T C 1.899 176.564 174.700 -0.058 0.000 1.037 11 T CA 1.483 63.539 62.100 -0.074 0.000 1.144 11 T CB -0.656 68.183 68.868 -0.048 0.000 0.864 11 T HN 0.298 nan 8.240 nan 0.000 0.444 12 Q N -0.097 119.690 119.800 -0.022 0.000 2.230 12 Q HA -0.041 4.299 4.340 0.000 0.000 0.202 12 Q C 2.222 178.221 176.000 -0.002 0.000 0.963 12 Q CA 0.723 56.526 55.803 -0.001 0.000 0.866 12 Q CB -0.129 28.630 28.738 0.035 0.000 0.931 12 Q HN 0.391 nan 8.270 nan 0.000 0.452 13 L N 0.462 121.679 121.223 -0.011 0.000 2.023 13 L HA -0.009 4.331 4.340 0.000 0.000 0.205 13 L C 2.236 179.149 176.870 0.072 0.000 1.073 13 L CA 2.141 57.000 54.840 0.032 0.000 0.745 13 L CB -0.929 41.134 42.059 0.007 0.000 0.900 13 L HN 0.174 nan 8.230 nan 0.000 0.435 14 A N -0.122 122.651 122.820 -0.078 0.000 1.892 14 A HA -0.268 4.052 4.320 0.000 0.000 0.218 14 A C 2.071 179.569 177.584 -0.143 0.000 1.188 14 A CA 2.117 53.948 52.037 -0.343 0.000 0.631 14 A CB -0.959 17.622 19.000 -0.698 0.000 0.822 14 A HN 0.633 nan 8.150 nan 0.000 0.447 15 N N 0.366 119.012 118.700 -0.090 0.000 2.166 15 N HA -0.097 4.644 4.740 0.000 0.000 0.186 15 N C 1.747 177.262 175.510 0.008 0.000 1.019 15 N CA 1.658 54.685 53.050 -0.038 0.000 0.856 15 N CB -0.588 37.884 38.487 -0.025 0.000 0.993 15 N HN 0.502 nan 8.380 nan 0.000 0.426 16 A N 0.189 123.029 122.820 0.032 0.000 2.016 16 A HA 0.068 4.388 4.320 0.000 0.000 0.217 16 A C 2.215 179.846 177.584 0.079 0.000 1.162 16 A CA 0.732 52.798 52.037 0.048 0.000 0.662 16 A CB -0.251 18.779 19.000 0.050 0.000 0.812 16 A HN 0.164 nan 8.150 nan 0.000 0.450 17 M N -0.975 118.701 119.600 0.127 0.000 2.287 17 M HA -0.027 4.453 4.480 0.000 0.000 0.266 17 M C 2.164 178.566 176.300 0.170 0.000 1.079 17 M CA 1.616 57.029 55.300 0.189 0.000 1.146 17 M CB -0.105 32.704 32.600 0.348 0.000 1.374 17 M HN 0.456 nan 8.290 nan 0.000 0.435 18 K N 0.873 121.349 120.400 0.127 0.000 2.032 18 K HA -0.224 4.096 4.320 0.000 0.000 0.209 18 K C 1.776 178.416 176.600 0.067 0.000 1.048 18 K CA 1.515 57.857 56.287 0.092 0.000 0.927 18 K CB -0.297 32.223 32.500 0.034 0.000 0.712 18 K HN 0.184 nan 8.250 nan 0.000 0.441 19 L N 0.658 121.907 121.223 0.044 0.000 2.275 19 L HA -0.061 4.280 4.340 0.000 0.000 0.215 19 L C 1.799 178.676 176.870 0.012 0.000 1.119 19 L CA 1.125 55.977 54.840 0.021 0.000 0.790 19 L CB -0.004 42.063 42.059 0.013 0.000 0.919 19 L HN 0.065 nan 8.230 nan 0.000 0.443 20 V N -0.419 119.517 119.914 0.038 0.000 2.488 20 V HA -0.186 3.934 4.120 0.000 0.000 0.246 20 V C 2.719 178.817 176.094 0.007 0.000 1.046 20 V CA 1.673 63.986 62.300 0.021 0.000 1.053 20 V CB -0.557 31.302 31.823 0.060 0.000 0.679 20 V HN 0.503 nan 8.190 nan 0.000 0.458 21 R N -0.067 120.493 120.500 0.101 0.000 2.094 21 R HA -0.258 4.082 4.340 0.000 0.000 0.239 21 R C 2.376 178.683 176.300 0.012 0.000 1.137 21 R CA 2.340 58.539 56.100 0.166 0.000 0.943 21 R CB -0.235 30.192 30.300 0.213 0.000 0.850 21 R HN 0.594 nan 8.270 nan 0.000 0.433 22 Q N -0.462 119.336 119.800 -0.003 0.000 2.046 22 Q HA -0.173 4.168 4.340 0.000 0.000 0.200 22 Q C 2.214 178.145 176.000 -0.114 0.000 0.975 22 Q CA 1.223 57.000 55.803 -0.043 0.000 0.836 22 Q CB -0.057 28.673 28.738 -0.014 0.000 0.896 22 Q HN 0.386 nan 8.270 nan 0.000 0.428 23 Q N 0.547 120.277 119.800 -0.116 0.000 2.268 23 Q HA -0.146 4.195 4.340 0.000 0.000 0.210 23 Q C 1.190 177.030 176.000 -0.266 0.000 0.988 23 Q CA 0.994 56.708 55.803 -0.149 0.000 0.883 23 Q CB -0.310 28.359 28.738 -0.115 0.000 0.911 23 Q HN 0.339 nan 8.270 nan 0.000 0.430 24 N N -0.312 118.127 118.700 -0.435 0.000 2.398 24 N HA 0.034 4.774 4.740 0.000 0.000 0.188 24 N C 0.628 175.635 175.510 -0.838 0.000 1.122 24 N CA 0.740 53.276 53.050 -0.855 0.000 0.866 24 N CB 0.199 37.667 38.487 -1.698 0.000 0.970 24 N HN 0.358 nan 8.380 nan 0.000 0.462 25 G N 0.378 108.923 108.800 -0.425 0.000 2.380 25 G HA2 -0.253 3.707 3.960 0.000 0.000 0.298 25 G HA3 -0.253 3.707 3.960 0.000 0.000 0.298 25 G C -0.129 174.689 174.900 -0.136 0.000 0.989 25 G CA 0.268 45.222 45.100 -0.242 0.000 0.836 25 G HN 0.268 nan 8.290 nan 0.000 0.511 26 W N -1.113 120.194 121.300 0.010 0.000 2.253 26 W HA 0.708 5.368 4.660 0.000 0.000 0.348 26 W C 0.725 177.253 176.519 0.014 0.000 1.229 26 W CA -0.543 56.808 57.345 0.011 0.000 1.335 26 W CB 0.582 30.048 29.460 0.010 0.000 1.165 26 W HN 0.067 nan 8.180 nan 0.000 0.631 27 T N 0.241 114.955 114.554 0.267 0.000 2.948 27 T HA 0.147 4.498 4.350 0.000 0.000 0.285 27 T C 0.993 175.776 174.700 0.138 0.000 1.019 27 T CA -0.357 61.834 62.100 0.152 0.000 1.013 27 T CB 1.205 70.135 68.868 0.103 0.000 1.117 27 T HN 0.349 nan 8.240 nan 0.000 0.533 28 Q N 0.492 120.352 119.800 0.100 0.000 2.364 28 Q HA -0.034 4.306 4.340 0.000 0.000 0.209 28 Q C 2.039 178.072 176.000 0.054 0.000 0.977 28 Q CA 1.078 56.932 55.803 0.085 0.000 0.885 28 Q CB 0.049 28.832 28.738 0.075 0.000 0.941 28 Q HN 0.459 nan 8.270 nan 0.000 0.464 29 S N 0.402 116.130 115.700 0.047 0.000 2.427 29 S HA -0.060 4.411 4.470 0.000 0.000 0.224 29 S C 1.567 176.168 174.600 0.001 0.000 1.047 29 S CA 0.320 58.533 58.200 0.022 0.000 0.953 29 S CB 0.100 63.314 63.200 0.024 0.000 0.824 29 S HN 0.290 nan 8.310 nan 0.000 0.502 30 E N 0.873 121.084 120.200 0.017 0.000 2.130 30 E HA -0.180 4.170 4.350 0.000 0.000 0.196 30 E C 1.873 178.401 176.600 -0.120 0.000 0.998 30 E CA 0.990 57.374 56.400 -0.027 0.000 0.806 30 E CB -0.124 29.604 29.700 0.045 0.000 0.738 30 E HN 0.212 nan 8.360 nan 0.000 0.459 31 L N -0.171 121.005 121.223 -0.079 0.000 2.068 31 L HA 0.019 4.359 4.340 0.000 0.000 0.204 31 L C 2.067 178.868 176.870 -0.113 0.000 1.076 31 L CA 1.792 56.549 54.840 -0.138 0.000 0.753 31 L CB -0.555 41.490 42.059 -0.024 0.000 0.910 31 L HN 0.089 nan 8.230 nan 0.000 0.439 32 A N -0.873 121.914 122.820 -0.056 0.000 1.972 32 A HA -0.219 4.101 4.320 0.000 0.000 0.219 32 A C 2.319 179.867 177.584 -0.061 0.000 1.169 32 A CA 1.757 53.765 52.037 -0.047 0.000 0.635 32 A CB -0.461 18.530 19.000 -0.016 0.000 0.810 32 A HN 0.446 nan 8.150 nan 0.000 0.446 33 K N -0.385 119.976 120.400 -0.066 0.000 2.097 33 K HA -0.102 4.219 4.320 0.000 0.000 0.205 33 K C 2.124 178.668 176.600 -0.093 0.000 1.050 33 K CA 1.302 57.548 56.287 -0.067 0.000 0.938 33 K CB -0.094 32.372 32.500 -0.056 0.000 0.718 33 K HN 0.376 nan 8.250 nan 0.000 0.442 34 K N 1.435 121.751 120.400 -0.141 0.000 2.280 34 K HA -0.121 4.199 4.320 0.000 0.000 0.202 34 K C 1.642 178.159 176.600 -0.138 0.000 1.047 34 K CA 1.265 57.448 56.287 -0.172 0.000 0.942 34 K CB 0.164 32.492 32.500 -0.287 0.000 0.739 34 K HN 0.342 nan 8.250 nan 0.000 0.457 35 I N -6.008 114.492 120.570 -0.116 0.000 4.439 35 I HA 0.350 4.520 4.170 0.000 0.000 0.331 35 I C 0.609 176.683 176.117 -0.071 0.000 1.345 35 I CA 0.164 61.407 61.300 -0.096 0.000 1.193 35 I CB 1.254 39.191 38.000 -0.104 0.000 1.221 35 I HN 0.038 nan 8.210 nan 0.000 0.429 36 G N 3.342 112.103 108.800 -0.064 0.000 2.164 36 G HA2 -0.184 3.776 3.960 0.000 0.000 0.212 36 G HA3 -0.184 3.776 3.960 0.000 0.000 0.212 36 G C -0.074 174.804 174.900 -0.036 0.000 1.031 36 G CA 0.348 45.420 45.100 -0.046 0.000 0.730 36 G HN 0.734 nan 8.290 nan 0.000 0.501 37 I N -3.979 116.569 120.570 -0.037 0.000 3.264 37 I HA 0.814 4.985 4.170 0.000 0.000 0.309 37 I C 0.234 176.342 176.117 -0.015 0.000 1.099 37 I CA -1.824 59.462 61.300 -0.024 0.000 0.989 37 I CB 1.212 39.197 38.000 -0.024 0.000 1.250 37 I HN -0.103 nan 8.210 nan 0.000 0.478 38 K N 1.262 121.660 120.400 -0.004 0.000 2.298 38 K HA 0.080 4.400 4.320 0.000 0.000 0.280 38 K C 0.644 177.252 176.600 0.012 0.000 1.032 38 K CA -0.078 56.211 56.287 0.004 0.000 0.958 38 K CB 1.265 33.771 32.500 0.009 0.000 0.978 38 K HN 0.659 nan 8.250 nan 0.000 0.472 39 Q N 2.782 122.590 119.800 0.014 0.000 2.224 39 Q HA -0.304 4.036 4.340 0.000 0.000 0.213 39 Q C 1.545 177.567 176.000 0.037 0.000 0.998 39 Q CA 2.436 58.254 55.803 0.025 0.000 0.895 39 Q CB -0.118 28.634 28.738 0.023 0.000 0.926 39 Q HN 0.785 nan 8.270 nan 0.000 0.417 40 A N -0.850 121.989 122.820 0.032 0.000 2.121 40 A HA -0.091 4.229 4.320 0.000 0.000 0.218 40 A C 2.035 179.651 177.584 0.052 0.000 1.154 40 A CA 1.528 53.587 52.037 0.038 0.000 0.679 40 A CB -0.386 18.631 19.000 0.029 0.000 0.795 40 A HN 0.496 nan 8.150 nan 0.000 0.458 41 T N -0.148 114.437 114.554 0.052 0.000 3.009 41 T HA 0.051 4.401 4.350 0.000 0.000 0.258 41 T C 1.668 176.432 174.700 0.108 0.000 1.063 41 T CA 0.638 62.778 62.100 0.067 0.000 1.139 41 T CB -0.130 68.762 68.868 0.039 0.000 0.890 41 T HN 0.271 nan 8.240 nan 0.000 0.471 42 I N 2.181 122.810 120.570 0.097 0.000 2.202 42 I HA -0.083 4.088 4.170 0.000 0.000 0.242 42 I C 2.753 178.988 176.117 0.196 0.000 1.091 42 I CA 1.313 62.705 61.300 0.153 0.000 1.368 42 I CB -1.441 36.624 38.000 0.108 0.000 1.058 42 I HN 0.292 nan 8.210 nan 0.000 0.410 43 S N 1.192 116.964 115.700 0.120 0.000 2.406 43 S HA -0.118 4.353 4.470 0.000 0.000 0.228 43 S C 1.719 176.367 174.600 0.080 0.000 1.020 43 S CA 0.922 59.176 58.200 0.090 0.000 0.965 43 S CB -0.380 62.855 63.200 0.059 0.000 0.798 43 S HN 0.369 nan 8.310 nan 0.000 0.488 44 N N 1.112 119.870 118.700 0.096 0.000 2.223 44 N HA -0.042 4.699 4.740 0.000 0.000 0.185 44 N C 1.272 176.852 175.510 0.117 0.000 1.016 44 N CA 1.368 54.471 53.050 0.089 0.000 0.863 44 N CB -0.703 37.839 38.487 0.091 0.000 0.983 44 N HN 0.651 nan 8.380 nan 0.000 0.429 45 F N 1.871 121.838 119.950 0.029 0.000 2.234 45 F HA 0.067 4.594 4.527 0.000 0.000 0.296 45 F C 1.942 177.762 175.800 0.032 0.000 1.089 45 F CA 1.008 59.029 58.000 0.035 0.000 1.343 45 F CB -0.134 38.896 39.000 0.050 0.000 1.040 45 F HN -0.042 nan 8.300 nan 0.000 0.498 46 E N -0.057 120.016 120.200 -0.211 0.000 2.204 46 E HA -0.157 4.194 4.350 0.000 0.000 0.194 46 E C 1.277 177.741 176.600 -0.227 0.000 0.989 46 E CA 1.047 57.262 56.400 -0.308 0.000 0.824 46 E CB -0.090 29.570 29.700 -0.067 0.000 0.756 46 E HN 0.440 nan 8.360 nan 0.000 0.477 47 N N -0.072 118.550 118.700 -0.130 0.000 2.545 47 N HA -0.013 4.727 4.740 0.000 0.000 0.190 47 N C -0.012 175.454 175.510 -0.074 0.000 1.043 47 N CA 0.405 53.409 53.050 -0.077 0.000 0.879 47 N CB 0.472 38.941 38.487 -0.030 0.000 1.210 47 N HN -0.063 nan 8.380 nan 0.000 0.437 48 N N 0.890 119.554 118.700 -0.061 0.000 2.690 48 N HA 0.270 5.010 4.740 0.000 0.000 0.255 48 N C -2.393 173.099 175.510 -0.030 0.000 1.195 48 N CA -1.452 51.571 53.050 -0.046 0.000 0.790 48 N CB 1.649 40.127 38.487 -0.015 0.000 1.216 48 N HN -0.092 nan 8.380 nan 0.000 0.528 49 P HA 0.071 nan 4.420 nan 0.000 0.240 49 P C 0.281 177.603 177.300 0.037 0.000 1.190 49 P CA 0.404 63.492 63.100 -0.021 0.000 0.781 49 P CB 0.718 32.308 31.700 -0.182 0.000 0.931 50 D N 0.486 120.889 120.400 0.005 0.000 2.133 50 D HA -0.140 4.500 4.640 0.000 0.000 0.195 50 D C 1.447 177.763 176.300 0.027 0.000 0.997 50 D CA 1.121 55.126 54.000 0.008 0.000 0.840 50 D CB -0.357 40.443 40.800 0.000 0.000 0.947 50 D HN 0.157 nan 8.370 nan 0.000 0.452 51 N N -0.095 118.628 118.700 0.039 0.000 2.373 51 N HA -0.026 4.714 4.740 0.000 0.000 0.181 51 N C -0.033 175.517 175.510 0.066 0.000 1.082 51 N CA 0.174 53.250 53.050 0.044 0.000 0.885 51 N CB 0.171 38.680 38.487 0.037 0.000 0.977 51 N HN 0.033 nan 8.380 nan 0.000 0.462 52 T N 1.960 116.576 114.554 0.104 0.000 2.867 52 T HA -0.020 4.330 4.350 0.000 0.000 0.290 52 T C 0.971 175.729 174.700 0.098 0.000 1.025 52 T CA 0.518 62.700 62.100 0.136 0.000 1.146 52 T CB 0.263 69.295 68.868 0.273 0.000 1.024 52 T HN 0.307 nan 8.240 nan 0.000 0.519 53 T N 1.678 116.285 114.554 0.089 0.000 2.816 53 T HA 0.371 4.722 4.350 0.000 0.000 0.282 53 T C 1.641 176.414 174.700 0.123 0.000 0.993 53 T CA -1.025 61.126 62.100 0.084 0.000 0.994 53 T CB 0.620 69.532 68.868 0.074 0.000 1.025 53 T HN 0.419 nan 8.240 nan 0.000 0.529 54 L N 0.142 121.454 121.223 0.148 0.000 2.141 54 L HA -0.043 4.297 4.340 0.000 0.000 0.209 54 L C 3.143 180.236 176.870 0.371 0.000 1.094 54 L CA 1.336 56.339 54.840 0.271 0.000 0.763 54 L CB -0.693 41.533 42.059 0.277 0.000 0.908 54 L HN 0.939 nan 8.230 nan 0.000 0.437 55 T N -1.366 113.320 114.554 0.221 0.000 2.857 55 T HA -0.148 4.203 4.350 0.000 0.000 0.266 55 T C 1.822 176.595 174.700 0.122 0.000 1.048 55 T CA 1.908 64.112 62.100 0.172 0.000 1.139 55 T CB -0.006 68.915 68.868 0.089 0.000 0.874 55 T HN 0.305 nan 8.240 nan 0.000 0.455 56 T N 1.642 116.246 114.554 0.083 0.000 2.737 56 T HA -0.010 4.340 4.350 0.000 0.000 0.265 56 T C 1.411 176.062 174.700 -0.082 0.000 1.038 56 T CA 1.344 63.447 62.100 0.005 0.000 1.144 56 T CB -0.557 68.316 68.868 0.008 0.000 0.866 56 T HN 0.514 nan 8.240 nan 0.000 0.434 57 F N 1.654 121.479 119.950 -0.209 0.000 2.065 57 F HA -0.142 4.386 4.527 0.001 0.000 0.298 57 F C 1.694 177.284 175.800 -0.350 0.000 1.112 57 F CA 1.208 58.965 58.000 -0.405 0.000 1.212 57 F CB -0.798 37.989 39.000 -0.355 0.000 0.975 57 F HN 0.097 nan 8.300 nan 0.000 0.476 58 F N 1.045 120.710 119.950 -0.476 0.000 2.293 58 F HA -0.074 4.454 4.527 0.000 0.000 0.300 58 F C 2.305 177.881 175.800 -0.373 0.000 1.086 58 F CA 1.406 59.076 58.000 -0.551 0.000 1.375 58 F CB -0.622 38.243 39.000 -0.225 0.000 1.045 58 F HN -0.029 nan 8.300 nan 0.000 0.516 59 K N 0.178 120.512 120.400 -0.110 0.000 2.025 59 K HA -0.108 4.213 4.320 0.000 0.000 0.207 59 K C 2.055 178.542 176.600 -0.189 0.000 1.049 59 K CA 1.466 57.684 56.287 -0.116 0.000 0.933 59 K CB -0.329 32.118 32.500 -0.087 0.000 0.714 59 K HN 0.241 nan 8.250 nan 0.000 0.438 60 I N 1.114 121.517 120.570 -0.279 0.000 2.208 60 I HA -0.281 3.889 4.170 0.000 0.000 0.245 60 I C 2.407 178.357 176.117 -0.278 0.000 1.097 60 I CA 0.867 61.990 61.300 -0.294 0.000 1.363 60 I CB -0.300 37.432 38.000 -0.447 0.000 1.051 60 I HN 0.115 nan 8.210 nan 0.000 0.413 61 L N 0.462 121.427 121.223 -0.431 0.000 2.093 61 L HA -0.202 4.139 4.340 0.000 0.000 0.208 61 L C 2.610 179.374 176.870 -0.176 0.000 1.085 61 L CA 1.758 56.377 54.840 -0.369 0.000 0.755 61 L CB -0.551 41.065 42.059 -0.738 0.000 0.904 61 L HN 0.194 nan 8.230 nan 0.000 0.435 62 Q N -0.723 118.988 119.800 -0.149 0.000 2.079 62 Q HA -0.146 4.194 4.340 0.000 0.000 0.200 62 Q C 2.448 178.392 176.000 -0.094 0.000 0.974 62 Q CA 1.745 57.497 55.803 -0.085 0.000 0.840 62 Q CB -0.480 28.216 28.738 -0.070 0.000 0.898 62 Q HN 0.727 nan 8.270 nan 0.000 0.430 63 S N 0.031 115.653 115.700 -0.131 0.000 2.474 63 S HA -0.023 4.447 4.470 0.000 0.000 0.235 63 S C 1.840 176.327 174.600 -0.188 0.000 0.997 63 S CA 0.443 58.534 58.200 -0.182 0.000 0.949 63 S CB -0.208 62.869 63.200 -0.206 0.000 0.766 63 S HN 0.293 nan 8.310 nan 0.000 0.517 64 L N 0.316 121.509 121.223 -0.050 0.000 2.558 64 L HA 0.301 4.642 4.340 0.000 0.000 0.225 64 L C 0.870 177.850 176.870 0.183 0.000 1.128 64 L CA 0.405 55.335 54.840 0.150 0.000 0.868 64 L CB -0.449 41.703 42.059 0.155 0.000 1.006 64 L HN 0.317 nan 8.230 nan 0.000 0.454 65 E N 0.032 120.272 120.200 0.066 0.000 2.759 65 E HA -0.173 4.177 4.350 0.000 0.000 0.280 65 E C -0.648 175.989 176.600 0.061 0.000 1.009 65 E CA 0.177 56.622 56.400 0.074 0.000 0.849 65 E CB -1.066 28.726 29.700 0.153 0.000 1.415 65 E HN 0.325 nan 8.360 nan 0.000 0.412 66 L N -0.262 120.980 121.223 0.031 0.000 2.323 66 L HA 0.708 5.048 4.340 0.000 0.000 0.265 66 L C 0.629 177.508 176.870 0.014 0.000 1.012 66 L CA -0.492 54.363 54.840 0.025 0.000 0.820 66 L CB 1.970 44.042 42.059 0.021 0.000 1.334 66 L HN 0.143 nan 8.230 nan 0.000 0.427 67 S N 0.670 116.392 115.700 0.036 0.000 2.837 67 S HA 0.870 5.341 4.470 0.000 0.000 0.314 67 S C -0.598 174.051 174.600 0.081 0.000 1.098 67 S CA -0.816 57.425 58.200 0.069 0.000 0.903 67 S CB 2.055 65.299 63.200 0.074 0.000 1.310 67 S HN 0.673 nan 8.310 nan 0.000 0.581 68 M N -0.349 119.331 119.600 0.133 0.000 2.631 68 M HA 0.778 5.258 4.480 0.000 0.000 0.288 68 M C -1.053 175.318 176.300 0.120 0.000 1.260 68 M CA -0.335 55.046 55.300 0.136 0.000 0.842 68 M CB 1.930 34.657 32.600 0.211 0.000 1.743 68 M HN 0.701 nan 8.290 nan 0.000 0.461 69 T N 0.779 115.382 114.554 0.082 0.000 2.838 69 T HA 0.740 5.091 4.350 0.000 0.000 0.292 69 T C -1.548 173.175 174.700 0.039 0.000 1.113 69 T CA -0.775 61.361 62.100 0.061 0.000 1.008 69 T CB 1.684 70.576 68.868 0.039 0.000 1.259 69 T HN 0.709 nan 8.240 nan 0.000 0.520 70 L N 1.569 122.809 121.223 0.029 0.000 2.322 70 L HA 0.678 5.019 4.340 0.000 0.000 0.279 70 L C -0.481 176.385 176.870 -0.007 0.000 1.036 70 L CA -0.849 53.995 54.840 0.007 0.000 0.807 70 L CB 1.519 43.589 42.059 0.018 0.000 1.226 70 L HN 0.693 nan 8.230 nan 0.000 0.433 71 C N -0.238 119.045 119.300 -0.027 0.000 2.779 71 C HA 0.484 4.944 4.460 0.000 0.000 0.314 71 C C -0.094 174.891 174.990 -0.009 0.000 1.231 71 C CA -1.182 57.824 59.018 -0.022 0.000 1.652 71 C CB 1.650 29.365 27.740 -0.040 0.000 2.198 71 C HN 0.692 nan 8.230 nan 0.000 0.483 84 L N 2.102 123.270 121.223 -0.092 0.000 2.456 84 L HA 0.161 4.501 4.340 0.000 0.000 0.272 84 L C 1.851 178.647 176.870 -0.124 0.000 1.189 84 L CA 0.076 54.817 54.840 -0.165 0.000 0.846 84 L CB 0.649 42.570 42.059 -0.231 0.000 1.111 84 L HN 0.488 nan 8.230 nan 0.000 0.475 85 E N 2.794 122.904 120.200 -0.150 0.000 2.427 85 E HA -0.035 4.316 4.350 0.000 0.000 0.196 85 E C -0.280 176.412 176.600 0.154 0.000 1.028 85 E CA 0.618 57.027 56.400 0.015 0.000 0.864 85 E CB 0.373 30.143 29.700 0.117 0.000 0.813 85 E HN 0.636 nan 8.360 nan 0.000 0.514 86 W N 0.000 121.303 121.300 0.005 0.000 0.000 86 W HA 0.000 4.660 4.660 0.000 0.000 0.000 86 W CA 0.000 57.347 57.345 0.004 0.000 0.000 86 W CB 0.000 29.461 29.460 0.002 0.000 0.000 86 W HN 0.000 nan 8.180 nan 0.000 0.000