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 1q2h_1_B DATA FIRST_RESID 21 DATA SEQUENCE PDWRQFCELH AQAAAVDFAH KFCRFLRDNP AYDTPDAGAS FSRHFAANFL DATA SEQUENCE DVFGEEVRRV LV 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 21 P HA 0.000 nan 4.420 nan 0.000 0.216 21 P C 0.000 177.347 177.300 0.078 0.000 1.155 21 P CA 0.000 63.137 63.100 0.061 0.000 0.800 21 P CB 0.000 31.729 31.700 0.049 0.000 0.726 22 D N 0.346 120.801 120.400 0.091 0.000 4.520 22 D HA -0.121 4.519 4.640 0.000 0.000 0.245 22 D C 0.786 177.144 176.300 0.097 0.000 1.068 22 D CA 0.846 54.874 54.000 0.048 0.000 1.211 22 D CB -0.459 40.336 40.800 -0.007 0.000 0.818 22 D HN 0.422 nan 8.370 nan 0.000 0.392 23 W N 4.104 125.447 121.300 0.071 0.000 2.425 23 W HA -0.031 4.629 4.660 0.001 0.000 0.277 23 W C 1.448 178.078 176.519 0.186 0.000 1.231 23 W CA 0.631 58.046 57.345 0.117 0.000 1.248 23 W CB -0.607 28.891 29.460 0.063 0.000 1.117 23 W HN 0.314 nan 8.180 nan 0.000 0.568 24 R N 0.898 120.926 120.500 -0.787 0.000 2.066 24 R HA -0.179 4.162 4.340 0.000 0.000 0.232 24 R C 2.399 178.555 176.300 -0.240 0.000 1.131 24 R CA 2.096 57.738 56.100 -0.764 0.000 0.955 24 R CB -0.658 29.123 30.300 -0.865 0.000 0.851 24 R HN 0.156 nan 8.270 nan 0.000 0.432 25 Q N 0.314 120.024 119.800 -0.149 0.000 2.096 25 Q HA -0.200 4.140 4.340 0.000 0.000 0.204 25 Q C 1.755 177.763 176.000 0.013 0.000 0.982 25 Q CA 1.727 57.493 55.803 -0.062 0.000 0.850 25 Q CB -0.294 28.425 28.738 -0.032 0.000 0.901 25 Q HN 0.283 nan 8.270 nan 0.000 0.422 26 F N -0.278 119.662 119.950 -0.016 0.000 2.091 26 F HA -0.309 4.218 4.527 -0.000 0.000 0.299 26 F C 1.992 177.862 175.800 0.115 0.000 1.103 26 F CA 1.712 59.751 58.000 0.065 0.000 1.228 26 F CB -0.746 38.363 39.000 0.181 0.000 0.984 26 F HN 0.199 nan 8.300 nan 0.000 0.477 27 C N 0.728 120.112 119.300 0.140 0.000 2.432 27 C HA -0.157 4.303 4.460 0.000 0.000 0.277 27 C C 2.647 177.598 174.990 -0.064 0.000 1.249 27 C CA 1.385 60.433 59.018 0.050 0.000 1.725 27 C CB -1.258 26.595 27.740 0.189 0.000 2.028 27 C HN 0.553 nan 8.230 nan 0.000 0.477 28 E N 0.855 121.006 120.200 -0.081 0.000 2.058 28 E HA -0.198 4.152 4.350 0.000 0.000 0.194 28 E C 2.016 178.538 176.600 -0.130 0.000 0.997 28 E CA 1.213 57.551 56.400 -0.102 0.000 0.801 28 E CB -0.250 29.386 29.700 -0.108 0.000 0.746 28 E HN 0.620 nan 8.360 nan 0.000 0.450 29 L N 0.354 121.464 121.223 -0.189 0.000 2.056 29 L HA -0.171 4.169 4.340 0.000 0.000 0.207 29 L C 2.504 179.210 176.870 -0.273 0.000 1.078 29 L CA 0.965 55.658 54.840 -0.244 0.000 0.749 29 L CB -0.586 41.281 42.059 -0.320 0.000 0.901 29 L HN 0.238 nan 8.230 nan 0.000 0.433 30 H N -0.105 118.841 119.070 -0.206 0.000 2.428 30 H HA 0.049 4.605 4.556 0.001 0.000 0.296 30 H C 2.303 177.566 175.328 -0.108 0.000 1.062 30 H CA 1.231 57.169 56.048 -0.184 0.000 1.350 30 H CB 0.046 29.620 29.762 -0.313 0.000 1.403 30 H HN 0.321 nan 8.280 nan 0.000 0.533 31 A N 0.918 123.733 122.820 -0.008 0.000 1.930 31 A HA -0.179 4.141 4.320 0.000 0.000 0.217 31 A C 2.407 179.957 177.584 -0.056 0.000 1.175 31 A CA 1.537 53.554 52.037 -0.034 0.000 0.627 31 A CB -0.443 18.515 19.000 -0.069 0.000 0.815 31 A HN 0.432 nan 8.150 nan 0.000 0.443 32 Q N -0.344 119.415 119.800 -0.069 0.000 2.020 32 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 32 Q C 2.233 178.198 176.000 -0.058 0.000 0.982 32 Q CA 1.689 57.448 55.803 -0.074 0.000 0.838 32 Q CB -0.347 28.344 28.738 -0.079 0.000 0.899 32 Q HN 0.564 nan 8.270 nan 0.000 0.423 33 A N 0.843 123.640 122.820 -0.039 0.000 1.902 33 A HA -0.115 4.205 4.320 0.000 0.000 0.217 33 A C 2.277 179.860 177.584 -0.002 0.000 1.181 33 A CA 1.801 53.829 52.037 -0.014 0.000 0.623 33 A CB -0.916 18.094 19.000 0.016 0.000 0.818 33 A HN 0.572 nan 8.150 nan 0.000 0.443 34 A N -0.184 122.649 122.820 0.021 0.000 1.873 34 A HA 0.190 4.510 4.320 0.000 0.000 0.215 34 A C 2.514 180.113 177.584 0.024 0.000 1.186 34 A CA 2.045 54.109 52.037 0.046 0.000 0.616 34 A CB -1.033 18.014 19.000 0.078 0.000 0.823 34 A HN 1.056 nan 8.150 nan 0.000 0.442 35 A N -0.666 122.135 122.820 -0.032 0.000 1.933 35 A HA 0.023 4.343 4.320 0.000 0.000 0.218 35 A C 2.238 179.753 177.584 -0.115 0.000 1.175 35 A CA 1.719 53.716 52.037 -0.067 0.000 0.628 35 A CB -0.880 18.047 19.000 -0.122 0.000 0.814 35 A HN 0.354 nan 8.150 nan 0.000 0.444 36 V N 0.476 120.299 119.914 -0.151 0.000 2.295 36 V HA -0.272 3.848 4.120 0.000 0.000 0.246 36 V C 2.375 178.160 176.094 -0.515 0.000 1.049 36 V CA 2.589 64.714 62.300 -0.290 0.000 1.024 36 V CB -0.741 30.970 31.823 -0.187 0.000 0.648 36 V HN 0.767 nan 8.190 nan 0.000 0.447 37 D N -0.727 119.522 120.400 -0.252 0.000 2.117 37 D HA -0.245 4.396 4.640 0.000 0.000 0.197 37 D C 1.938 178.167 176.300 -0.119 0.000 0.987 37 D CA 1.399 55.301 54.000 -0.163 0.000 0.829 37 D CB -0.203 40.602 40.800 0.010 0.000 0.961 37 D HN 0.348 nan 8.370 nan 0.000 0.460 38 F N 0.995 120.842 119.950 -0.171 0.000 2.186 38 F HA 0.033 4.560 4.527 0.000 0.000 0.299 38 F C 2.142 177.848 175.800 -0.157 0.000 1.090 38 F CA 1.368 59.282 58.000 -0.144 0.000 1.307 38 F CB -0.752 38.146 39.000 -0.171 0.000 1.019 38 F HN 0.032 nan 8.300 nan 0.000 0.489 39 A N -0.407 122.153 122.820 -0.434 0.000 1.986 39 A HA -0.254 4.066 4.320 0.000 0.000 0.220 39 A C 1.987 179.461 177.584 -0.183 0.000 1.171 39 A CA 2.133 53.937 52.037 -0.388 0.000 0.640 39 A CB -1.382 17.461 19.000 -0.262 0.000 0.811 39 A HN 0.698 nan 8.150 nan 0.000 0.451 40 H N -0.774 118.195 119.070 -0.167 0.000 2.333 40 H HA -0.009 4.547 4.556 0.000 0.000 0.302 40 H C 2.083 177.334 175.328 -0.130 0.000 1.075 40 H CA 1.236 57.222 56.048 -0.105 0.000 1.348 40 H CB -0.002 29.726 29.762 -0.057 0.000 1.393 40 H HN 0.422 nan 8.280 nan 0.000 0.509 41 K N 0.405 120.762 120.400 -0.072 0.000 2.147 41 K HA -0.149 4.171 4.320 0.000 0.000 0.205 41 K C 1.833 178.319 176.600 -0.191 0.000 1.049 41 K CA 1.102 57.331 56.287 -0.097 0.000 0.936 41 K CB -0.096 32.369 32.500 -0.058 0.000 0.722 41 K HN 0.144 nan 8.250 nan 0.000 0.446 42 F N 1.369 120.922 119.950 -0.661 0.000 2.075 42 F HA -0.259 4.269 4.527 0.000 0.000 0.297 42 F C 2.144 177.834 175.800 -0.183 0.000 1.113 42 F CA 1.291 58.934 58.000 -0.595 0.000 1.218 42 F CB -0.471 37.984 39.000 -0.908 0.000 0.984 42 F HN -0.023 nan 8.300 nan 0.000 0.472 43 C N 0.783 120.050 119.300 -0.054 0.000 2.422 43 C HA -0.144 4.316 4.460 0.000 0.000 0.279 43 C C 2.862 177.803 174.990 -0.080 0.000 1.305 43 C CA 1.302 60.283 59.018 -0.062 0.000 1.757 43 C CB -1.446 26.311 27.740 0.029 0.000 1.962 43 C HN 0.517 nan 8.230 nan 0.000 0.499 44 R N -0.223 120.252 120.500 -0.042 0.000 2.075 44 R HA -0.138 4.203 4.340 0.000 0.000 0.232 44 R C 2.140 178.439 176.300 -0.002 0.000 1.126 44 R CA 1.571 57.662 56.100 -0.015 0.000 0.963 44 R CB -0.534 29.776 30.300 0.018 0.000 0.858 44 R HN 0.472 nan 8.270 nan 0.000 0.435 45 F N 1.284 121.134 119.950 -0.167 0.000 2.134 45 F HA -0.094 4.433 4.527 0.000 0.000 0.299 45 F C 1.757 177.467 175.800 -0.150 0.000 1.097 45 F CA 1.377 59.289 58.000 -0.147 0.000 1.264 45 F CB -0.078 38.809 39.000 -0.189 0.000 1.001 45 F HN -0.016 nan 8.300 nan 0.000 0.479 46 L N -0.484 120.631 121.223 -0.180 0.000 2.217 46 L HA -0.115 4.226 4.340 0.000 0.000 0.211 46 L C 2.413 179.181 176.870 -0.170 0.000 1.107 46 L CA 0.958 55.672 54.840 -0.209 0.000 0.783 46 L CB -0.589 41.320 42.059 -0.251 0.000 0.919 46 L HN 0.055 nan 8.230 nan 0.000 0.442 47 R N -0.155 120.260 120.500 -0.141 0.000 2.153 47 R HA -0.077 4.263 4.340 0.000 0.000 0.218 47 R C 1.420 177.644 176.300 -0.127 0.000 1.072 47 R CA 0.898 56.933 56.100 -0.108 0.000 0.990 47 R CB -0.040 30.214 30.300 -0.076 0.000 0.889 47 R HN 0.321 nan 8.270 nan 0.000 0.452 48 D N -0.018 120.283 120.400 -0.166 0.000 2.305 48 D HA 0.005 4.645 4.640 0.000 0.000 0.206 48 D C 0.049 176.204 176.300 -0.243 0.000 0.974 48 D CA 0.811 54.706 54.000 -0.175 0.000 0.871 48 D CB 0.189 40.896 40.800 -0.156 0.000 0.947 48 D HN 0.106 nan 8.370 nan 0.000 0.516 49 N N 1.279 119.781 118.700 -0.330 0.000 2.765 49 N HA 0.101 4.841 4.740 0.000 0.000 0.277 49 N C -2.051 173.305 175.510 -0.257 0.000 1.750 49 N CA -0.892 51.948 53.050 -0.350 0.000 0.827 49 N CB 2.181 40.349 38.487 -0.532 0.000 1.200 49 N HN 0.019 nan 8.380 nan 0.000 0.494 50 P HA -0.177 nan 4.420 nan 0.000 0.220 50 P C 1.172 178.392 177.300 -0.133 0.000 1.144 50 P CA 0.918 63.938 63.100 -0.132 0.000 0.800 50 P CB 0.427 32.062 31.700 -0.108 0.000 0.772 51 A N -1.266 121.416 122.820 -0.230 0.000 2.070 51 A HA -0.155 4.165 4.320 0.000 0.000 0.220 51 A C 1.606 179.066 177.584 -0.207 0.000 1.159 51 A CA 1.043 52.922 52.037 -0.264 0.000 0.656 51 A CB -1.360 17.395 19.000 -0.408 0.000 0.800 51 A HN 0.146 nan 8.150 nan 0.000 0.453 52 Y N -0.767 119.503 120.300 -0.051 0.000 2.462 52 Y HA 0.145 4.695 4.550 0.000 0.000 0.261 52 Y C 0.674 176.572 175.900 -0.004 0.000 1.146 52 Y CA -0.776 57.325 58.100 0.002 0.000 1.283 52 Y CB 0.092 38.571 38.460 0.031 0.000 1.090 52 Y HN 0.226 nan 8.280 nan 0.000 0.526 53 D N 1.674 122.126 120.400 0.085 0.000 2.600 53 D HA 0.028 4.668 4.640 0.000 0.000 0.226 53 D C 0.286 176.624 176.300 0.063 0.000 1.119 53 D CA 0.240 54.265 54.000 0.042 0.000 1.051 53 D CB -0.156 40.635 40.800 -0.014 0.000 1.106 53 D HN 0.275 nan 8.370 nan 0.000 0.491 54 T N -0.933 113.685 114.554 0.106 0.000 2.938 54 T HA 0.536 4.886 4.350 0.000 0.000 0.285 54 T C -1.701 173.066 174.700 0.111 0.000 1.028 54 T CA -1.535 60.624 62.100 0.098 0.000 1.005 54 T CB 1.639 70.573 68.868 0.110 0.000 1.157 54 T HN -0.185 nan 8.240 nan 0.000 0.550 55 P HA 0.140 nan 4.420 nan 0.000 0.226 55 P C 0.379 177.744 177.300 0.108 0.000 1.153 55 P CA 0.605 63.759 63.100 0.090 0.000 0.777 55 P CB 0.120 31.859 31.700 0.065 0.000 0.794 56 D N -1.547 118.926 120.400 0.121 0.000 2.363 56 D HA 0.176 4.817 4.640 0.000 0.000 0.214 56 D C 1.635 178.046 176.300 0.184 0.000 1.093 56 D CA 0.085 54.163 54.000 0.129 0.000 0.837 56 D CB 0.087 40.951 40.800 0.105 0.000 0.948 56 D HN 0.019 nan 8.370 nan 0.000 0.507 57 A N 1.030 123.992 122.820 0.237 0.000 1.883 57 A HA -0.078 4.242 4.320 0.000 0.000 0.217 57 A C 2.331 180.181 177.584 0.443 0.000 1.186 57 A CA 2.027 54.272 52.037 0.346 0.000 0.624 57 A CB -1.059 18.161 19.000 0.367 0.000 0.822 57 A HN 0.296 nan 8.150 nan 0.000 0.444 58 G N -0.619 108.405 108.800 0.372 0.000 2.440 58 G HA2 -0.027 3.933 3.960 0.000 0.000 0.218 58 G HA3 -0.027 3.933 3.960 0.000 0.000 0.218 58 G C 1.732 176.739 174.900 0.178 0.000 1.154 58 G CA 1.570 46.766 45.100 0.160 0.000 0.767 58 G HN 0.850 nan 8.290 nan 0.000 0.552 59 A N 0.432 123.342 122.820 0.150 0.000 1.933 59 A HA 0.004 4.324 4.320 0.000 0.000 0.218 59 A C 2.634 180.290 177.584 0.121 0.000 1.175 59 A CA 2.279 54.380 52.037 0.106 0.000 0.628 59 A CB -0.766 18.283 19.000 0.080 0.000 0.814 59 A HN 0.429 nan 8.150 nan 0.000 0.444 60 S N -1.319 114.490 115.700 0.182 0.000 2.348 60 S HA -0.171 4.299 4.470 0.000 0.000 0.221 60 S C 1.806 176.569 174.600 0.272 0.000 1.033 60 S CA 1.614 59.933 58.200 0.199 0.000 1.010 60 S CB -0.558 62.794 63.200 0.253 0.000 0.891 60 S HN 0.643 nan 8.310 nan 0.000 0.442 61 F N 2.256 122.347 119.950 0.235 0.000 2.091 61 F HA -0.123 4.404 4.527 0.000 0.000 0.299 61 F C 2.365 178.273 175.800 0.181 0.000 1.103 61 F CA 2.058 60.201 58.000 0.238 0.000 1.228 61 F CB -0.823 38.300 39.000 0.206 0.000 0.984 61 F HN 0.206 nan 8.300 nan 0.000 0.477 62 S N 0.771 116.431 115.700 -0.066 0.000 2.387 62 S HA -0.227 4.244 4.470 0.000 0.000 0.230 62 S C 1.945 176.470 174.600 -0.125 0.000 1.035 62 S CA 1.553 59.657 58.200 -0.160 0.000 1.014 62 S CB -0.444 62.750 63.200 -0.009 0.000 0.836 62 S HN 0.449 nan 8.310 nan 0.000 0.466 63 R N 0.271 120.718 120.500 -0.088 0.000 2.073 63 R HA -0.046 4.294 4.340 0.000 0.000 0.234 63 R C 2.285 178.495 176.300 -0.150 0.000 1.134 63 R CA 1.335 57.366 56.100 -0.114 0.000 0.952 63 R CB -0.534 29.676 30.300 -0.150 0.000 0.850 63 R HN 0.512 nan 8.270 nan 0.000 0.433 64 H N -0.448 118.537 119.070 -0.142 0.000 2.352 64 H HA -0.168 4.388 4.556 0.000 0.000 0.299 64 H C 1.976 177.177 175.328 -0.212 0.000 1.097 64 H CA 1.681 57.638 56.048 -0.151 0.000 1.311 64 H CB -0.327 29.354 29.762 -0.135 0.000 1.377 64 H HN 0.166 nan 8.280 nan 0.000 0.504 65 F N 1.335 121.038 119.950 -0.412 0.000 2.075 65 F HA -0.172 4.355 4.527 0.000 0.000 0.297 65 F C 2.682 178.385 175.800 -0.162 0.000 1.113 65 F CA 1.459 59.201 58.000 -0.429 0.000 1.218 65 F CB -0.434 38.075 39.000 -0.819 0.000 0.984 65 F HN 0.096 nan 8.300 nan 0.000 0.472 66 A N 0.593 123.403 122.820 -0.018 0.000 1.892 66 A HA -0.178 4.142 4.320 0.000 0.000 0.218 66 A C 2.406 179.932 177.584 -0.096 0.000 1.188 66 A CA 2.372 54.384 52.037 -0.041 0.000 0.631 66 A CB -1.693 17.316 19.000 0.014 0.000 0.822 66 A HN 0.580 nan 8.150 nan 0.000 0.447 67 A N 0.100 122.866 122.820 -0.090 0.000 1.835 67 A HA -0.205 4.115 4.320 0.000 0.000 0.215 67 A C 1.907 179.437 177.584 -0.090 0.000 1.199 67 A CA 1.989 53.981 52.037 -0.074 0.000 0.615 67 A CB -0.936 18.025 19.000 -0.066 0.000 0.838 67 A HN 0.608 nan 8.150 nan 0.000 0.444 68 N N -1.132 117.502 118.700 -0.110 0.000 2.104 68 N HA -0.139 4.601 4.740 0.000 0.000 0.190 68 N C 1.390 176.792 175.510 -0.181 0.000 1.024 68 N CA 1.626 54.603 53.050 -0.121 0.000 0.853 68 N CB -0.415 38.014 38.487 -0.098 0.000 1.008 68 N HN 0.523 nan 8.380 nan 0.000 0.424 69 F N 1.276 120.953 119.950 -0.455 0.000 2.095 69 F HA -0.094 4.433 4.527 0.000 0.000 0.298 69 F C 1.708 177.368 175.800 -0.233 0.000 1.104 69 F CA 1.317 59.015 58.000 -0.504 0.000 1.232 69 F CB -0.213 38.145 39.000 -1.071 0.000 0.987 69 F HN -0.022 nan 8.300 nan 0.000 0.475 70 L N -0.311 120.875 121.223 -0.061 0.000 2.141 70 L HA -0.181 4.160 4.340 0.000 0.000 0.209 70 L C 1.867 178.708 176.870 -0.048 0.000 1.094 70 L CA 1.461 56.280 54.840 -0.035 0.000 0.763 70 L CB -0.735 41.337 42.059 0.022 0.000 0.908 70 L HN 0.115 nan 8.230 nan 0.000 0.437 71 D N -0.570 119.782 120.400 -0.079 0.000 2.120 71 D HA -0.123 4.517 4.640 0.000 0.000 0.202 71 D C 2.290 178.536 176.300 -0.091 0.000 0.972 71 D CA 0.799 54.760 54.000 -0.064 0.000 0.837 71 D CB 0.143 40.907 40.800 -0.061 0.000 0.989 71 D HN -0.060 nan 8.370 nan 0.000 0.469 72 V N 0.562 120.388 119.914 -0.146 0.000 2.427 72 V HA -0.204 3.916 4.120 0.000 0.000 0.248 72 V C 1.972 177.951 176.094 -0.192 0.000 1.051 72 V CA 1.227 63.427 62.300 -0.167 0.000 1.048 72 V CB -0.539 31.170 31.823 -0.191 0.000 0.666 72 V HN 0.207 nan 8.190 nan 0.000 0.456 73 F N 2.036 121.733 119.950 -0.422 0.000 2.069 73 F HA -0.146 4.381 4.527 0.000 0.000 0.298 73 F C 2.236 177.908 175.800 -0.213 0.000 1.113 73 F CA 2.026 59.788 58.000 -0.397 0.000 1.214 73 F CB -0.893 37.794 39.000 -0.520 0.000 0.978 73 F HN 0.158 nan 8.300 nan 0.000 0.474 74 G N -0.492 108.312 108.800 0.006 0.000 2.442 74 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 74 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 74 G C 1.443 176.254 174.900 -0.148 0.000 1.141 74 G CA 1.034 46.104 45.100 -0.051 0.000 0.763 74 G HN 0.521 nan 8.290 nan 0.000 0.554 75 E N -0.040 120.077 120.200 -0.139 0.000 2.112 75 E HA -0.030 4.321 4.350 0.000 0.000 0.190 75 E C 2.295 178.797 176.600 -0.165 0.000 0.979 75 E CA 0.871 57.194 56.400 -0.128 0.000 0.814 75 E CB -0.025 29.615 29.700 -0.100 0.000 0.762 75 E HN 0.386 nan 8.360 nan 0.000 0.460 76 E N 1.096 121.164 120.200 -0.221 0.000 2.072 76 E HA -0.129 4.221 4.350 0.000 0.000 0.191 76 E C 2.015 178.455 176.600 -0.266 0.000 0.985 76 E CA 0.739 57.002 56.400 -0.227 0.000 0.801 76 E CB -0.111 29.440 29.700 -0.248 0.000 0.750 76 E HN 0.014 nan 8.360 nan 0.000 0.452 77 V N 1.112 120.786 119.914 -0.399 0.000 2.233 77 V HA -0.295 3.825 4.120 0.000 0.000 0.247 77 V C 2.309 178.276 176.094 -0.213 0.000 1.050 77 V CA 2.429 64.505 62.300 -0.373 0.000 1.010 77 V CB -0.524 30.989 31.823 -0.517 0.000 0.637 77 V HN 0.286 nan 8.190 nan 0.000 0.444 78 R N -0.462 119.932 120.500 -0.176 0.000 2.293 78 R HA -0.138 4.202 4.340 0.000 0.000 0.219 78 R C 2.369 178.610 176.300 -0.098 0.000 1.091 78 R CA 1.146 57.177 56.100 -0.115 0.000 1.004 78 R CB -0.310 29.935 30.300 -0.092 0.000 0.865 78 R HN 0.481 nan 8.270 nan 0.000 0.469 79 R N 0.578 121.010 120.500 -0.112 0.000 2.189 79 R HA 0.019 4.359 4.340 0.000 0.000 0.203 79 R C 1.620 177.870 176.300 -0.083 0.000 1.012 79 R CA 0.322 56.369 56.100 -0.089 0.000 1.015 79 R CB 0.336 30.582 30.300 -0.090 0.000 0.938 79 R HN -0.013 nan 8.270 nan 0.000 0.472 80 V N 2.082 121.936 119.914 -0.100 0.000 3.026 80 V HA -0.133 3.987 4.120 0.000 0.000 0.265 80 V C 1.130 177.185 176.094 -0.065 0.000 1.121 80 V CA 0.925 63.175 62.300 -0.084 0.000 1.142 80 V CB -0.499 31.264 31.823 -0.099 0.000 0.730 80 V HN 0.269 nan 8.190 nan 0.000 0.503 81 L N 1.413 122.597 121.223 -0.065 0.000 2.652 81 L HA 0.268 4.609 4.340 0.000 0.000 0.284 81 L C -0.074 176.771 176.870 -0.042 0.000 1.204 81 L CA 0.755 55.563 54.840 -0.052 0.000 1.105 81 L CB -0.430 41.598 42.059 -0.051 0.000 1.393 81 L HN 0.199 nan 8.230 nan 0.000 0.452 82 V N 0.000 119.892 119.914 -0.036 0.000 0.000 82 V HA 0.000 4.120 4.120 0.000 0.000 0.000 82 V CA 0.000 62.282 62.300 -0.029 0.000 0.000 82 V CB 0.000 31.806 31.823 -0.028 0.000 0.000 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