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_C DATA FIRST_RESID 20 DATA SEQUENCE MPDWRQFCEL HAQAAAVDFA HKFCRFLRDN PAYDTPDAGA SFSRHFAANF DATA SEQUENCE LDVFGEEVRR VLV 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 20 M HA 0.000 nan 4.480 nan 0.000 0.227 20 M C 0.000 176.326 176.300 0.043 0.000 1.140 20 M CA 0.000 55.319 55.300 0.032 0.000 0.988 20 M CB 0.000 32.614 32.600 0.024 0.000 1.302 21 P HA 0.088 nan 4.420 nan 0.000 0.264 21 P C -0.872 176.481 177.300 0.088 0.000 1.179 21 P CA 0.594 63.726 63.100 0.053 0.000 0.763 21 P CB 0.217 31.936 31.700 0.032 0.000 0.806 22 D N 2.118 122.566 120.400 0.080 0.000 2.316 22 D HA 0.035 4.676 4.640 0.001 0.000 0.245 22 D C 1.083 177.450 176.300 0.111 0.000 1.171 22 D CA -0.669 53.371 54.000 0.067 0.000 0.856 22 D CB 0.300 41.092 40.800 -0.013 0.000 1.090 22 D HN 0.450 nan 8.370 nan 0.000 0.476 23 W N 4.931 126.275 121.300 0.073 0.000 2.402 23 W HA -0.103 4.557 4.660 0.001 0.000 0.286 23 W C 0.920 177.553 176.519 0.190 0.000 1.221 23 W CA 0.182 57.604 57.345 0.128 0.000 1.257 23 W CB -0.538 28.969 29.460 0.078 0.000 1.120 23 W HN 0.374 nan 8.180 nan 0.000 0.551 24 R N 0.837 120.805 120.500 -0.886 0.000 2.066 24 R HA -0.173 4.168 4.340 0.001 0.000 0.232 24 R C 2.513 178.630 176.300 -0.305 0.000 1.131 24 R CA 2.009 57.601 56.100 -0.847 0.000 0.955 24 R CB -0.788 28.956 30.300 -0.926 0.000 0.851 24 R HN 0.280 nan 8.270 nan 0.000 0.432 25 Q N 0.152 119.838 119.800 -0.190 0.000 2.170 25 Q HA -0.194 4.147 4.340 0.001 0.000 0.203 25 Q C 1.853 177.832 176.000 -0.034 0.000 0.976 25 Q CA 1.386 57.128 55.803 -0.100 0.000 0.858 25 Q CB -0.088 28.612 28.738 -0.063 0.000 0.907 25 Q HN 0.271 nan 8.270 nan 0.000 0.433 26 F N 0.316 120.228 119.950 -0.063 0.000 2.069 26 F HA -0.274 4.254 4.527 0.001 0.000 0.298 26 F C 2.073 177.902 175.800 0.049 0.000 1.113 26 F CA 1.615 59.622 58.000 0.013 0.000 1.214 26 F CB -0.740 38.342 39.000 0.137 0.000 0.978 26 F HN 0.167 nan 8.300 nan 0.000 0.474 27 C N 0.997 120.290 119.300 -0.013 0.000 2.429 27 C HA -0.154 4.307 4.460 0.001 0.000 0.277 27 C C 2.627 177.522 174.990 -0.159 0.000 1.262 27 C CA 1.386 60.348 59.018 -0.093 0.000 1.733 27 C CB -1.303 26.482 27.740 0.075 0.000 2.010 27 C HN 0.562 nan 8.230 nan 0.000 0.483 28 E N 0.553 120.656 120.200 -0.161 0.000 2.106 28 E HA -0.196 4.154 4.350 0.001 0.000 0.192 28 E C 1.992 178.483 176.600 -0.181 0.000 0.984 28 E CA 0.833 57.137 56.400 -0.159 0.000 0.806 28 E CB -0.303 29.308 29.700 -0.149 0.000 0.750 28 E HN 0.476 nan 8.360 nan 0.000 0.458 29 L N 1.080 122.155 121.223 -0.248 0.000 2.046 29 L HA -0.167 4.174 4.340 0.001 0.000 0.208 29 L C 2.040 178.727 176.870 -0.305 0.000 1.077 29 L CA 1.913 56.576 54.840 -0.294 0.000 0.747 29 L CB -0.454 41.373 42.059 -0.386 0.000 0.896 29 L HN 0.158 nan 8.230 nan 0.000 0.432 30 H N -0.711 118.228 119.070 -0.219 0.000 2.436 30 H HA 0.168 4.725 4.556 0.001 0.000 0.294 30 H C 2.134 177.374 175.328 -0.146 0.000 1.048 30 H CA 1.078 57.012 56.048 -0.189 0.000 1.353 30 H CB -0.285 29.303 29.762 -0.289 0.000 1.414 30 H HN 0.484 nan 8.280 nan 0.000 0.536 31 A N 0.896 123.673 122.820 -0.071 0.000 1.969 31 A HA -0.176 4.144 4.320 0.001 0.000 0.218 31 A C 2.400 179.909 177.584 -0.125 0.000 1.169 31 A CA 1.455 53.414 52.037 -0.130 0.000 0.635 31 A CB -0.435 18.465 19.000 -0.167 0.000 0.810 31 A HN 0.414 nan 8.150 nan 0.000 0.445 32 Q N -0.450 119.284 119.800 -0.111 0.000 2.050 32 Q HA -0.141 4.200 4.340 0.001 0.000 0.202 32 Q C 2.216 178.172 176.000 -0.073 0.000 0.980 32 Q CA 1.621 57.364 55.803 -0.100 0.000 0.840 32 Q CB -0.337 28.344 28.738 -0.095 0.000 0.898 32 Q HN 0.603 nan 8.270 nan 0.000 0.424 33 A N 0.632 123.427 122.820 -0.041 0.000 1.902 33 A HA -0.120 4.201 4.320 0.001 0.000 0.217 33 A C 2.248 179.835 177.584 0.005 0.000 1.181 33 A CA 1.669 53.706 52.037 -0.000 0.000 0.623 33 A CB -0.915 18.108 19.000 0.039 0.000 0.818 33 A HN 0.553 nan 8.150 nan 0.000 0.443 34 A N -0.238 122.577 122.820 -0.008 0.000 1.933 34 A HA 0.191 4.512 4.320 0.001 0.000 0.218 34 A C 2.467 180.001 177.584 -0.083 0.000 1.175 34 A CA 1.967 54.001 52.037 -0.005 0.000 0.628 34 A CB -0.886 18.105 19.000 -0.015 0.000 0.814 34 A HN 1.016 nan 8.150 nan 0.000 0.444 35 A N -0.688 122.046 122.820 -0.144 0.000 1.930 35 A HA 0.073 4.394 4.320 0.001 0.000 0.217 35 A C 2.203 179.689 177.584 -0.165 0.000 1.175 35 A CA 1.588 53.513 52.037 -0.186 0.000 0.627 35 A CB -0.763 18.123 19.000 -0.189 0.000 0.815 35 A HN 0.337 nan 8.150 nan 0.000 0.443 36 V N 0.361 120.187 119.914 -0.147 0.000 2.307 36 V HA -0.265 3.856 4.120 0.001 0.000 0.245 36 V C 2.278 178.201 176.094 -0.285 0.000 1.045 36 V CA 2.477 64.635 62.300 -0.236 0.000 1.024 36 V CB -0.781 30.988 31.823 -0.091 0.000 0.651 36 V HN 0.749 nan 8.190 nan 0.000 0.449 37 D N -0.545 119.837 120.400 -0.031 0.000 2.087 37 D HA -0.264 4.377 4.640 0.001 0.000 0.192 37 D C 1.953 178.315 176.300 0.103 0.000 0.993 37 D CA 1.599 55.663 54.000 0.107 0.000 0.828 37 D CB -0.194 40.695 40.800 0.147 0.000 0.968 37 D HN 0.315 nan 8.370 nan 0.000 0.448 38 F N 0.741 120.631 119.950 -0.099 0.000 2.216 38 F HA 0.022 4.550 4.527 0.001 0.000 0.300 38 F C 2.050 177.804 175.800 -0.076 0.000 1.085 38 F CA 1.207 59.151 58.000 -0.094 0.000 1.326 38 F CB -0.609 38.184 39.000 -0.345 0.000 1.027 38 F HN 0.049 nan 8.300 nan 0.000 0.497 39 A N -0.482 122.188 122.820 -0.249 0.000 1.933 39 A HA -0.207 4.114 4.320 0.001 0.000 0.218 39 A C 2.095 179.574 177.584 -0.175 0.000 1.175 39 A CA 1.823 53.685 52.037 -0.290 0.000 0.628 39 A CB -1.065 17.735 19.000 -0.333 0.000 0.814 39 A HN 0.528 nan 8.150 nan 0.000 0.444 40 H N -0.009 119.041 119.070 -0.034 0.000 2.389 40 H HA -0.011 4.546 4.556 0.001 0.000 0.299 40 H C 1.888 177.199 175.328 -0.029 0.000 1.081 40 H CA 1.555 57.593 56.048 -0.016 0.000 1.345 40 H CB -0.246 29.518 29.762 0.004 0.000 1.393 40 H HN 0.536 nan 8.280 nan 0.000 0.520 41 K N 0.029 120.470 120.400 0.067 0.000 2.097 41 K HA -0.106 4.215 4.320 0.001 0.000 0.205 41 K C 2.064 178.630 176.600 -0.057 0.000 1.050 41 K CA 0.896 57.203 56.287 0.034 0.000 0.938 41 K CB -0.164 32.395 32.500 0.097 0.000 0.718 41 K HN 0.103 nan 8.250 nan 0.000 0.442 42 F N 1.447 121.147 119.950 -0.417 0.000 2.075 42 F HA -0.252 4.276 4.527 0.001 0.000 0.297 42 F C 2.088 177.768 175.800 -0.199 0.000 1.113 42 F CA 1.270 59.002 58.000 -0.447 0.000 1.218 42 F CB -0.528 38.064 39.000 -0.680 0.000 0.984 42 F HN -0.039 nan 8.300 nan 0.000 0.472 43 C N 0.993 120.174 119.300 -0.199 0.000 2.413 43 C HA -0.143 4.318 4.460 0.001 0.000 0.277 43 C C 2.882 177.758 174.990 -0.189 0.000 1.265 43 C CA 1.355 60.233 59.018 -0.234 0.000 1.752 43 C CB -1.462 26.263 27.740 -0.026 0.000 1.998 43 C HN 0.543 nan 8.230 nan 0.000 0.489 44 R N -0.267 120.182 120.500 -0.085 0.000 2.075 44 R HA -0.137 4.204 4.340 0.001 0.000 0.232 44 R C 2.129 178.403 176.300 -0.044 0.000 1.126 44 R CA 1.544 57.621 56.100 -0.039 0.000 0.963 44 R CB -0.533 29.780 30.300 0.023 0.000 0.858 44 R HN 0.490 nan 8.270 nan 0.000 0.435 45 F N 1.144 120.965 119.950 -0.215 0.000 2.171 45 F HA -0.127 4.401 4.527 0.001 0.000 0.300 45 F C 1.730 177.383 175.800 -0.244 0.000 1.090 45 F CA 1.398 59.280 58.000 -0.198 0.000 1.293 45 F CB -0.021 38.867 39.000 -0.188 0.000 1.013 45 F HN -0.005 nan 8.300 nan 0.000 0.486 46 L N -0.338 120.699 121.223 -0.311 0.000 2.131 46 L HA -0.123 4.218 4.340 0.001 0.000 0.206 46 L C 2.650 179.383 176.870 -0.229 0.000 1.087 46 L CA 1.150 55.794 54.840 -0.327 0.000 0.767 46 L CB -0.689 41.101 42.059 -0.448 0.000 0.917 46 L HN 0.086 nan 8.230 nan 0.000 0.441 47 R N 0.570 120.953 120.500 -0.195 0.000 2.073 47 R HA -0.180 4.161 4.340 0.001 0.000 0.234 47 R C 1.562 177.784 176.300 -0.130 0.000 1.134 47 R CA 1.996 58.016 56.100 -0.132 0.000 0.952 47 R CB -0.091 30.149 30.300 -0.100 0.000 0.850 47 R HN 0.302 nan 8.270 nan 0.000 0.433 48 D N 0.129 120.434 120.400 -0.159 0.000 2.277 48 D HA -0.032 4.609 4.640 0.001 0.000 0.208 48 D C -0.092 176.087 176.300 -0.202 0.000 0.962 48 D CA 0.840 54.745 54.000 -0.159 0.000 0.865 48 D CB 0.089 40.797 40.800 -0.153 0.000 0.939 48 D HN 0.245 nan 8.370 nan 0.000 0.510 49 N N 0.880 119.417 118.700 -0.271 0.000 2.752 49 N HA 0.094 4.835 4.740 0.001 0.000 0.260 49 N C -2.180 173.258 175.510 -0.120 0.000 1.562 49 N CA -0.839 52.080 53.050 -0.217 0.000 0.788 49 N CB 2.080 40.337 38.487 -0.383 0.000 1.192 49 N HN 0.015 nan 8.380 nan 0.000 0.503 50 P HA -0.139 nan 4.420 nan 0.000 0.227 50 P C 1.076 178.350 177.300 -0.044 0.000 1.145 50 P CA 0.723 63.781 63.100 -0.070 0.000 0.769 50 P CB 0.481 32.143 31.700 -0.063 0.000 0.769 51 A N -0.531 122.265 122.820 -0.040 0.000 1.874 51 A HA -0.134 4.187 4.320 0.001 0.000 0.214 51 A C 1.913 179.461 177.584 -0.061 0.000 1.189 51 A CA 0.834 52.826 52.037 -0.075 0.000 0.615 51 A CB -1.689 17.230 19.000 -0.135 0.000 0.830 51 A HN 0.081 nan 8.150 nan 0.000 0.443 52 Y N 0.906 121.206 120.300 -0.000 0.000 2.680 52 Y HA -0.028 4.523 4.550 0.002 0.000 0.303 52 Y C 0.691 176.612 175.900 0.035 0.000 1.166 52 Y CA 0.384 58.544 58.100 0.100 0.000 1.344 52 Y CB -0.038 38.571 38.460 0.247 0.000 1.002 52 Y HN 0.268 nan 8.280 nan 0.000 0.537 53 D N 1.296 121.743 120.400 0.079 0.000 2.336 53 D HA 0.095 4.736 4.640 0.001 0.000 0.249 53 D C -0.174 176.150 176.300 0.040 0.000 1.213 53 D CA 0.446 54.451 54.000 0.010 0.000 0.870 53 D CB 0.568 41.342 40.800 -0.042 0.000 1.076 53 D HN 0.227 nan 8.370 nan 0.000 0.483 54 T N 0.911 115.509 114.554 0.073 0.000 2.853 54 T HA 0.389 4.740 4.350 0.001 0.000 0.311 54 T C -2.363 172.390 174.700 0.089 0.000 1.307 54 T CA -1.269 60.877 62.100 0.077 0.000 1.019 54 T CB 1.607 70.534 68.868 0.097 0.000 1.264 54 T HN -0.062 nan 8.240 nan 0.000 0.497 55 P HA 0.063 nan 4.420 nan 0.000 0.228 55 P C 0.644 177.988 177.300 0.072 0.000 1.151 55 P CA 0.671 63.808 63.100 0.061 0.000 0.770 55 P CB 0.136 31.861 31.700 0.041 0.000 0.786 56 D N -1.049 119.409 120.400 0.096 0.000 2.355 56 D HA 0.072 4.713 4.640 0.001 0.000 0.206 56 D C 1.859 178.261 176.300 0.169 0.000 1.010 56 D CA 0.527 54.594 54.000 0.111 0.000 0.875 56 D CB -0.227 40.638 40.800 0.109 0.000 0.966 56 D HN -0.098 nan 8.370 nan 0.000 0.512 57 A N 0.653 123.605 122.820 0.218 0.000 1.884 57 A HA -0.111 4.209 4.320 0.001 0.000 0.219 57 A C 2.371 180.102 177.584 0.245 0.000 1.197 57 A CA 2.425 54.661 52.037 0.332 0.000 0.637 57 A CB -1.482 17.676 19.000 0.264 0.000 0.827 57 A HN 0.338 nan 8.150 nan 0.000 0.450 58 G N -0.641 108.183 108.800 0.041 0.000 2.529 58 G HA2 -0.122 3.839 3.960 0.001 0.000 0.219 58 G HA3 -0.122 3.839 3.960 0.001 0.000 0.219 58 G C 1.813 176.610 174.900 -0.171 0.000 1.177 58 G CA 2.099 46.950 45.100 -0.416 0.000 0.773 58 G HN 0.985 nan 8.290 nan 0.000 0.573 59 A N 0.494 123.306 122.820 -0.014 0.000 1.883 59 A HA -0.018 4.303 4.320 0.001 0.000 0.217 59 A C 2.739 180.395 177.584 0.120 0.000 1.186 59 A CA 2.419 54.476 52.037 0.034 0.000 0.624 59 A CB -0.790 18.237 19.000 0.046 0.000 0.822 59 A HN 0.351 nan 8.150 nan 0.000 0.444 60 S N -0.662 115.162 115.700 0.207 0.000 2.353 60 S HA -0.161 4.310 4.470 0.001 0.000 0.222 60 S C 1.680 176.465 174.600 0.307 0.000 1.035 60 S CA 1.713 60.069 58.200 0.259 0.000 1.025 60 S CB -0.650 62.745 63.200 0.324 0.000 0.902 60 S HN 0.567 nan 8.310 nan 0.000 0.440 61 F N 2.165 122.188 119.950 0.122 0.000 2.051 61 F HA -0.185 4.343 4.527 0.001 0.000 0.296 61 F C 3.072 179.026 175.800 0.257 0.000 1.122 61 F CA 1.244 59.363 58.000 0.199 0.000 1.201 61 F CB -0.681 38.436 39.000 0.195 0.000 0.978 61 F HN 0.263 nan 8.300 nan 0.000 0.472 62 S N 0.443 116.330 115.700 0.312 0.000 2.370 62 S HA -0.278 4.192 4.470 0.001 0.000 0.226 62 S C 2.025 176.710 174.600 0.142 0.000 1.033 62 S CA 1.314 59.617 58.200 0.172 0.000 1.011 62 S CB -0.779 62.409 63.200 -0.019 0.000 0.852 62 S HN 0.390 nan 8.310 nan 0.000 0.457 63 R N 0.501 121.084 120.500 0.138 0.000 2.075 63 R HA -0.158 4.183 4.340 0.001 0.000 0.232 63 R C 2.579 178.958 176.300 0.132 0.000 1.126 63 R CA 1.537 57.703 56.100 0.110 0.000 0.963 63 R CB -0.653 29.705 30.300 0.097 0.000 0.858 63 R HN 0.648 nan 8.270 nan 0.000 0.435 64 H N -0.390 118.732 119.070 0.085 0.000 2.387 64 H HA -0.179 4.378 4.556 0.001 0.000 0.299 64 H C 1.823 177.183 175.328 0.053 0.000 1.090 64 H CA 1.943 58.017 56.048 0.044 0.000 1.332 64 H CB -0.192 29.566 29.762 -0.008 0.000 1.386 64 H HN 0.231 nan 8.280 nan 0.000 0.516 65 F N 1.283 121.230 119.950 -0.005 0.000 2.046 65 F HA -0.202 4.326 4.527 0.001 0.000 0.297 65 F C 2.708 178.439 175.800 -0.115 0.000 1.123 65 F CA 1.864 59.762 58.000 -0.169 0.000 1.199 65 F CB -0.875 37.851 39.000 -0.456 0.000 0.972 65 F HN 0.177 nan 8.300 nan 0.000 0.474 66 A N 0.520 123.536 122.820 0.326 0.000 1.917 66 A HA -0.147 4.174 4.320 0.001 0.000 0.219 66 A C 2.443 180.104 177.584 0.129 0.000 1.182 66 A CA 2.314 54.480 52.037 0.214 0.000 0.633 66 A CB -1.697 17.357 19.000 0.090 0.000 0.819 66 A HN 0.592 nan 8.150 nan 0.000 0.448 67 A N 0.019 122.850 122.820 0.018 0.000 1.883 67 A HA -0.251 4.070 4.320 0.001 0.000 0.217 67 A C 2.001 179.537 177.584 -0.080 0.000 1.186 67 A CA 2.260 54.269 52.037 -0.048 0.000 0.624 67 A CB -0.802 18.117 19.000 -0.135 0.000 0.822 67 A HN 0.622 nan 8.150 nan 0.000 0.444 68 N N -1.341 117.259 118.700 -0.166 0.000 2.188 68 N HA -0.137 4.604 4.740 0.001 0.000 0.184 68 N C 1.393 176.824 175.510 -0.132 0.000 1.018 68 N CA 1.581 54.521 53.050 -0.184 0.000 0.858 68 N CB -0.410 37.927 38.487 -0.251 0.000 0.989 68 N HN 0.439 nan 8.380 nan 0.000 0.426 69 F N 1.070 120.869 119.950 -0.252 0.000 2.065 69 F HA -0.160 4.368 4.527 0.001 0.000 0.298 69 F C 1.803 177.577 175.800 -0.043 0.000 1.112 69 F CA 1.491 59.379 58.000 -0.187 0.000 1.212 69 F CB -0.463 38.461 39.000 -0.126 0.000 0.975 69 F HN 0.046 nan 8.300 nan 0.000 0.476 70 L N 0.040 121.318 121.223 0.092 0.000 2.079 70 L HA -0.256 4.085 4.340 0.001 0.000 0.210 70 L C 2.234 179.086 176.870 -0.029 0.000 1.081 70 L CA 1.488 56.343 54.840 0.026 0.000 0.752 70 L CB -0.964 41.152 42.059 0.096 0.000 0.896 70 L HN 0.170 nan 8.230 nan 0.000 0.433 71 D N -0.122 120.244 120.400 -0.057 0.000 2.078 71 D HA -0.151 4.490 4.640 0.001 0.000 0.193 71 D C 2.354 178.597 176.300 -0.095 0.000 0.990 71 D CA 1.294 55.255 54.000 -0.065 0.000 0.827 71 D CB -0.365 40.388 40.800 -0.079 0.000 0.975 71 D HN 0.078 nan 8.370 nan 0.000 0.451 72 V N 1.120 120.945 119.914 -0.148 0.000 2.392 72 V HA -0.236 3.884 4.120 0.001 0.000 0.249 72 V C 2.169 178.150 176.094 -0.187 0.000 1.059 72 V CA 1.216 63.415 62.300 -0.169 0.000 1.051 72 V CB -0.604 31.101 31.823 -0.196 0.000 0.658 72 V HN 0.084 nan 8.190 nan 0.000 0.455 73 F N 2.054 121.761 119.950 -0.404 0.000 2.043 73 F HA -0.143 4.385 4.527 0.001 0.000 0.297 73 F C 2.263 177.941 175.800 -0.203 0.000 1.121 73 F CA 2.027 59.799 58.000 -0.380 0.000 1.199 73 F CB -0.998 37.701 39.000 -0.503 0.000 0.968 73 F HN 0.152 nan 8.300 nan 0.000 0.478 74 G N -0.445 108.305 108.800 -0.084 0.000 2.440 74 G HA2 -0.266 3.695 3.960 0.001 0.000 0.218 74 G HA3 -0.266 3.695 3.960 0.001 0.000 0.218 74 G C 1.484 176.263 174.900 -0.202 0.000 1.154 74 G CA 1.024 46.039 45.100 -0.141 0.000 0.767 74 G HN 0.511 nan 8.290 nan 0.000 0.552 75 E N 0.129 120.231 120.200 -0.163 0.000 2.031 75 E HA -0.132 4.219 4.350 0.001 0.000 0.193 75 E C 2.358 178.851 176.600 -0.177 0.000 0.994 75 E CA 1.188 57.502 56.400 -0.143 0.000 0.800 75 E CB -0.131 29.500 29.700 -0.114 0.000 0.752 75 E HN 0.422 nan 8.360 nan 0.000 0.447 76 E N 0.995 121.061 120.200 -0.223 0.000 2.077 76 E HA -0.154 4.197 4.350 0.001 0.000 0.193 76 E C 2.037 178.482 176.600 -0.258 0.000 0.989 76 E CA 0.886 57.154 56.400 -0.220 0.000 0.800 76 E CB -0.139 29.426 29.700 -0.225 0.000 0.746 76 E HN 0.037 nan 8.360 nan 0.000 0.452 77 V N 1.244 120.921 119.914 -0.396 0.000 2.407 77 V HA -0.255 3.866 4.120 0.001 0.000 0.248 77 V C 2.481 178.445 176.094 -0.216 0.000 1.055 77 V CA 1.930 64.010 62.300 -0.366 0.000 1.049 77 V CB -0.523 30.978 31.823 -0.536 0.000 0.662 77 V HN 0.236 nan 8.190 nan 0.000 0.455 78 R N 0.371 120.759 120.500 -0.188 0.000 2.073 78 R HA -0.123 4.218 4.340 0.001 0.000 0.234 78 R C 2.435 178.673 176.300 -0.103 0.000 1.134 78 R CA 1.588 57.614 56.100 -0.123 0.000 0.952 78 R CB -0.660 29.577 30.300 -0.104 0.000 0.850 78 R HN 0.537 nan 8.270 nan 0.000 0.433 79 R N 0.113 120.548 120.500 -0.108 0.000 2.096 79 R HA -0.102 4.239 4.340 0.001 0.000 0.240 79 R C 2.376 178.629 176.300 -0.078 0.000 1.139 79 R CA 1.665 57.714 56.100 -0.085 0.000 0.952 79 R CB -0.687 29.561 30.300 -0.086 0.000 0.854 79 R HN 0.031 nan 8.270 nan 0.000 0.436 80 V N 1.626 121.484 119.914 -0.094 0.000 2.358 80 V HA -0.155 3.966 4.120 0.001 0.000 0.246 80 V C 1.957 178.011 176.094 -0.067 0.000 1.047 80 V CA 1.413 63.666 62.300 -0.078 0.000 1.035 80 V CB -0.390 31.380 31.823 -0.089 0.000 0.658 80 V HN 0.290 nan 8.190 nan 0.000 0.452 81 L N 0.081 121.258 121.223 -0.077 0.000 2.762 81 L HA 0.153 4.493 4.340 0.001 0.000 0.250 81 L C 0.220 177.059 176.870 -0.051 0.000 1.160 81 L CA 0.256 55.059 54.840 -0.062 0.000 0.951 81 L CB -0.195 41.823 42.059 -0.069 0.000 1.148 81 L HN 0.249 nan 8.230 nan 0.000 0.424 82 V N 0.000 119.884 119.914 -0.049 0.000 2.409 82 V HA 0.000 4.121 4.120 0.001 0.000 0.244 82 V CA 0.000 62.275 62.300 -0.041 0.000 1.235 82 V CB 0.000 31.797 31.823 -0.043 0.000 1.184 82 V HN 0.000 nan 8.190 nan 0.000 0.556