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 3brt_1_D DATA FIRST_RESID 49 DATA SEQUENCE ETLQRCLEEN QELRDAIRQS NQILRERCEE LLHFQASQRE EKEFLMCKFQ DATA SEQUENCE EARKLVERLG LE 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 49 E HA 0.000 nan 4.350 nan 0.000 0.291 49 E C 0.000 176.600 176.600 -0.000 0.000 1.382 49 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 49 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 50 T N 0.761 115.315 114.554 -0.000 0.000 3.043 50 T HA 0.086 4.441 4.350 0.008 0.000 0.272 50 T C 1.429 176.129 174.700 -0.000 0.000 0.990 50 T CA -0.239 61.861 62.100 -0.000 0.000 0.897 50 T CB 0.187 69.055 68.868 -0.000 0.000 1.111 50 T HN 0.256 nan 8.240 nan 0.000 0.529 51 L N 2.599 123.822 121.223 -0.000 0.000 1.994 51 L HA -0.067 4.277 4.340 0.008 0.000 0.208 51 L C 2.875 179.745 176.870 -0.000 0.000 1.071 51 L CA 2.467 57.307 54.840 -0.000 0.000 0.745 51 L CB -0.984 41.075 42.059 -0.000 0.000 0.892 51 L HN 0.564 nan 8.230 nan 0.000 0.431 52 Q N -0.528 119.272 119.800 -0.000 0.000 2.096 52 Q HA -0.326 4.019 4.340 0.008 0.000 0.208 52 Q C 2.076 178.076 176.000 -0.000 0.000 0.993 52 Q CA 2.916 58.719 55.803 -0.000 0.000 0.862 52 Q CB -0.638 28.100 28.738 -0.000 0.000 0.915 52 Q HN 0.477 nan 8.270 nan 0.000 0.416 53 R N 0.711 121.211 120.500 -0.000 0.000 2.092 53 R HA -0.089 4.256 4.340 0.008 0.000 0.231 53 R C 2.357 178.656 176.300 -0.000 0.000 1.119 53 R CA 1.511 57.611 56.100 -0.000 0.000 0.970 53 R CB -1.842 28.458 30.300 -0.000 0.000 0.864 53 R HN 0.648 nan 8.270 nan 0.000 0.440 54 C N -0.041 119.258 119.300 -0.000 0.000 2.429 54 C HA 0.091 4.556 4.460 0.008 0.000 0.277 54 C C 2.589 177.579 174.990 -0.000 0.000 1.262 54 C CA 1.050 60.068 59.018 -0.000 0.000 1.733 54 C CB -1.071 26.669 27.740 -0.000 0.000 2.010 54 C HN 0.686 nan 8.230 nan 0.000 0.483 55 L N 0.638 121.861 121.223 -0.000 0.000 2.131 55 L HA 0.060 4.405 4.340 0.008 0.000 0.206 55 L C 3.048 179.918 176.870 -0.000 0.000 1.087 55 L CA 1.872 56.712 54.840 -0.000 0.000 0.767 55 L CB -0.941 41.118 42.059 -0.000 0.000 0.917 55 L HN 0.544 nan 8.230 nan 0.000 0.441 56 E N 0.617 120.817 120.200 -0.000 0.000 2.058 56 E HA -0.288 4.067 4.350 0.008 0.000 0.194 56 E C 1.927 178.527 176.600 -0.000 0.000 0.997 56 E CA 1.763 58.163 56.400 -0.000 0.000 0.801 56 E CB -0.722 28.978 29.700 -0.001 0.000 0.746 56 E HN 0.636 nan 8.360 nan 0.000 0.450 57 E N 0.281 120.480 120.200 -0.000 0.000 2.077 57 E HA -0.164 4.191 4.350 0.008 0.000 0.193 57 E C 2.272 178.872 176.600 -0.000 0.000 0.989 57 E CA 1.032 57.432 56.400 -0.000 0.000 0.800 57 E CB -0.128 29.572 29.700 -0.000 0.000 0.746 57 E HN 0.404 nan 8.360 nan 0.000 0.452 58 N N 0.845 119.545 118.700 -0.000 0.000 2.149 58 N HA -0.197 4.548 4.740 0.008 0.000 0.188 58 N C 1.781 177.291 175.510 -0.000 0.000 1.019 58 N CA 1.067 54.117 53.050 -0.000 0.000 0.857 58 N CB -0.284 38.203 38.487 -0.000 0.000 0.997 58 N HN 0.108 nan 8.380 nan 0.000 0.426 59 Q N 1.067 120.867 119.800 -0.000 0.000 2.046 59 Q HA -0.066 4.279 4.340 0.008 0.000 0.200 59 Q C 1.452 177.452 176.000 -0.000 0.000 0.975 59 Q CA 1.321 57.124 55.803 -0.000 0.000 0.836 59 Q CB -0.083 28.655 28.738 -0.000 0.000 0.896 59 Q HN 0.284 nan 8.270 nan 0.000 0.428 60 E N 0.130 120.330 120.200 -0.001 0.000 2.153 60 E HA -0.163 4.192 4.350 0.008 0.000 0.194 60 E C 2.099 178.698 176.600 -0.001 0.000 0.988 60 E CA 0.911 57.311 56.400 -0.001 0.000 0.811 60 E CB -0.264 29.436 29.700 -0.001 0.000 0.746 60 E HN 0.426 nan 8.360 nan 0.000 0.466 61 L N 0.283 121.506 121.223 -0.000 0.000 2.109 61 L HA -0.078 4.267 4.340 0.008 0.000 0.207 61 L C 2.713 179.583 176.870 -0.000 0.000 1.086 61 L CA 0.912 55.752 54.840 -0.000 0.000 0.760 61 L CB -0.232 41.827 42.059 -0.000 0.000 0.910 61 L HN 0.009 nan 8.230 nan 0.000 0.437 62 R N -0.161 120.339 120.500 -0.000 0.000 2.092 62 R HA -0.134 4.211 4.340 0.008 0.000 0.231 62 R C 1.825 178.125 176.300 -0.000 0.000 1.119 62 R CA 1.316 57.416 56.100 0.000 0.000 0.970 62 R CB -0.251 30.049 30.300 0.000 0.000 0.864 62 R HN 0.332 nan 8.270 nan 0.000 0.440 63 D N 0.519 120.919 120.400 -0.000 0.000 2.144 63 D HA -0.098 4.547 4.640 0.008 0.000 0.200 63 D C 1.759 178.059 176.300 -0.001 0.000 0.978 63 D CA 1.288 55.288 54.000 -0.000 0.000 0.833 63 D CB -0.151 40.648 40.800 -0.001 0.000 0.961 63 D HN 0.217 nan 8.370 nan 0.000 0.470 64 A N 0.920 123.739 122.820 -0.001 0.000 1.858 64 A HA -0.150 4.175 4.320 0.008 0.000 0.216 64 A C 2.373 179.956 177.584 -0.001 0.000 1.190 64 A CA 1.012 53.048 52.037 -0.001 0.000 0.617 64 A CB -0.750 18.250 19.000 -0.001 0.000 0.827 64 A HN 0.192 nan 8.150 nan 0.000 0.443 65 I N -1.260 119.310 120.570 -0.000 0.000 2.252 65 I HA -0.234 3.941 4.170 0.008 0.000 0.245 65 I C 2.723 178.840 176.117 0.001 0.000 1.102 65 I CA 1.518 62.818 61.300 0.000 0.000 1.385 65 I CB -0.380 37.620 38.000 0.001 0.000 1.064 65 I HN 0.361 nan 8.210 nan 0.000 0.414 66 R N 0.982 121.483 120.500 0.000 0.000 2.082 66 R HA -0.236 4.109 4.340 0.008 0.000 0.234 66 R C 2.386 178.687 176.300 0.000 0.000 1.136 66 R CA 1.963 58.063 56.100 0.001 0.000 0.935 66 R CB -0.217 30.084 30.300 0.000 0.000 0.842 66 R HN 0.409 nan 8.270 nan 0.000 0.430 67 Q N -0.223 119.577 119.800 -0.000 0.000 2.077 67 Q HA -0.194 4.151 4.340 0.008 0.000 0.206 67 Q C 2.239 178.239 176.000 -0.001 0.000 0.989 67 Q CA 2.288 58.091 55.803 -0.001 0.000 0.853 67 Q CB -0.169 28.568 28.738 -0.001 0.000 0.907 67 Q HN 0.470 nan 8.270 nan 0.000 0.418 68 S N 0.359 116.059 115.700 -0.000 0.000 2.368 68 S HA -0.188 4.287 4.470 0.008 0.000 0.224 68 S C 1.544 176.145 174.600 0.001 0.000 1.029 68 S CA 1.373 59.572 58.200 -0.000 0.000 0.988 68 S CB -0.557 62.643 63.200 -0.000 0.000 0.838 68 S HN 0.360 nan 8.310 nan 0.000 0.462 69 N N 1.183 119.884 118.700 0.002 0.000 2.037 69 N HA -0.245 4.500 4.740 0.008 0.000 0.196 69 N C 2.031 177.543 175.510 0.004 0.000 1.034 69 N CA 1.650 54.701 53.050 0.003 0.000 0.861 69 N CB -0.300 38.189 38.487 0.003 0.000 1.039 69 N HN 0.391 nan 8.380 nan 0.000 0.427 70 Q N 1.275 121.077 119.800 0.003 0.000 2.045 70 Q HA -0.116 4.229 4.340 0.008 0.000 0.206 70 Q C 1.855 177.856 176.000 0.003 0.000 0.991 70 Q CA 1.538 57.342 55.803 0.003 0.000 0.851 70 Q CB -0.429 28.310 28.738 0.001 0.000 0.911 70 Q HN 0.430 nan 8.270 nan 0.000 0.418 71 I N -0.343 120.227 120.570 0.001 0.000 2.179 71 I HA -0.307 3.868 4.170 0.008 0.000 0.242 71 I C 2.208 178.326 176.117 0.002 0.000 1.088 71 I CA 0.973 62.273 61.300 -0.000 0.000 1.357 71 I CB -0.332 37.666 38.000 -0.003 0.000 1.051 71 I HN 0.222 nan 8.210 nan 0.000 0.409 72 L N 0.093 121.318 121.223 0.003 0.000 2.043 72 L HA -0.288 4.057 4.340 0.008 0.000 0.212 72 L C 2.814 179.690 176.870 0.010 0.000 1.075 72 L CA 1.573 56.417 54.840 0.006 0.000 0.752 72 L CB -0.628 41.434 42.059 0.005 0.000 0.891 72 L HN 0.227 nan 8.230 nan 0.000 0.432 73 R N -0.171 120.335 120.500 0.010 0.000 2.083 73 R HA -0.191 4.154 4.340 0.008 0.000 0.237 73 R C 2.212 178.524 176.300 0.020 0.000 1.137 73 R CA 1.769 57.878 56.100 0.015 0.000 0.951 73 R CB -0.283 30.024 30.300 0.013 0.000 0.851 73 R HN 0.491 nan 8.270 nan 0.000 0.434 74 E N -0.293 119.916 120.200 0.015 0.000 2.072 74 E HA -0.147 4.208 4.350 0.008 0.000 0.191 74 E C 2.161 178.774 176.600 0.021 0.000 0.985 74 E CA 0.654 57.063 56.400 0.016 0.000 0.801 74 E CB 0.041 29.745 29.700 0.006 0.000 0.750 74 E HN 0.085 nan 8.360 nan 0.000 0.452 75 R N 0.585 121.094 120.500 0.014 0.000 2.075 75 R HA -0.050 4.295 4.340 0.008 0.000 0.232 75 R C 2.354 178.672 176.300 0.029 0.000 1.126 75 R CA 0.719 56.827 56.100 0.013 0.000 0.963 75 R CB -1.253 29.048 30.300 0.003 0.000 0.858 75 R HN 0.275 nan 8.270 nan 0.000 0.435 76 C N 0.344 119.663 119.300 0.032 0.000 2.429 76 C HA -0.115 4.350 4.460 0.008 0.000 0.277 76 C C 2.960 177.989 174.990 0.065 0.000 1.262 76 C CA 1.295 60.337 59.018 0.041 0.000 1.733 76 C CB -1.164 26.593 27.740 0.029 0.000 2.010 76 C HN 0.675 nan 8.230 nan 0.000 0.483 77 E N 1.031 121.277 120.200 0.076 0.000 2.097 77 E HA -0.310 4.045 4.350 0.008 0.000 0.196 77 E C 1.651 178.397 176.600 0.242 0.000 1.000 77 E CA 1.927 58.410 56.400 0.140 0.000 0.804 77 E CB -0.821 28.960 29.700 0.134 0.000 0.740 77 E HN 0.838 nan 8.360 nan 0.000 0.454 78 E N -0.641 119.651 120.200 0.153 0.000 2.072 78 E HA -0.083 4.272 4.350 0.008 0.000 0.191 78 E C 2.192 178.901 176.600 0.183 0.000 0.985 78 E CA 0.847 57.334 56.400 0.145 0.000 0.801 78 E CB -0.078 29.649 29.700 0.044 0.000 0.750 78 E HN 0.323 nan 8.360 nan 0.000 0.452 79 L N 0.710 122.014 121.223 0.136 0.000 2.046 79 L HA -0.177 4.168 4.340 0.008 0.000 0.208 79 L C 2.225 179.202 176.870 0.179 0.000 1.077 79 L CA 1.498 56.437 54.840 0.166 0.000 0.747 79 L CB -0.758 41.364 42.059 0.104 0.000 0.896 79 L HN 0.164 nan 8.230 nan 0.000 0.432 80 L N -1.923 119.357 121.223 0.095 0.000 2.083 80 L HA -0.228 4.117 4.340 0.008 0.000 0.209 80 L C 2.623 179.460 176.870 -0.056 0.000 1.083 80 L CA 0.942 55.775 54.840 -0.011 0.000 0.752 80 L CB -0.785 41.221 42.059 -0.088 0.000 0.899 80 L HN 0.368 nan 8.230 nan 0.000 0.433 81 H N -1.093 118.026 119.070 0.083 0.000 2.326 81 H HA -0.161 4.396 4.556 0.003 0.000 0.301 81 H C 2.166 177.572 175.328 0.129 0.000 1.081 81 H CA 1.721 57.818 56.048 0.083 0.000 1.334 81 H CB -0.267 29.541 29.762 0.077 0.000 1.385 81 H HN 0.226 nan 8.280 nan 0.000 0.504 82 F N 2.384 122.405 119.950 0.118 0.000 2.115 82 F HA -0.259 4.270 4.527 0.005 0.000 0.300 82 F C 2.488 178.306 175.800 0.030 0.000 1.092 82 F CA 1.546 59.581 58.000 0.058 0.000 1.245 82 F CB -0.426 38.598 39.000 0.040 0.000 0.995 82 F HN 0.112 nan 8.300 nan 0.000 0.481 83 Q N -0.573 119.197 119.800 -0.049 0.000 2.135 83 Q HA -0.198 4.147 4.340 0.008 0.000 0.204 83 Q C 2.427 178.327 176.000 -0.167 0.000 0.981 83 Q CA 1.514 57.221 55.803 -0.160 0.000 0.856 83 Q CB -0.432 28.270 28.738 -0.060 0.000 0.902 83 Q HN 0.531 nan 8.270 nan 0.000 0.425 84 A N 0.297 123.057 122.820 -0.100 0.000 1.897 84 A HA -0.145 4.180 4.320 0.008 0.000 0.215 84 A C 2.239 179.767 177.584 -0.093 0.000 1.181 84 A CA 1.544 53.537 52.037 -0.074 0.000 0.620 84 A CB -0.377 18.606 19.000 -0.028 0.000 0.821 84 A HN 0.308 nan 8.150 nan 0.000 0.443 85 S N -0.482 115.156 115.700 -0.104 0.000 2.368 85 S HA -0.123 4.352 4.470 0.008 0.000 0.225 85 S C 2.461 176.947 174.600 -0.190 0.000 1.030 85 S CA 1.728 59.870 58.200 -0.097 0.000 0.999 85 S CB -0.798 62.398 63.200 -0.007 0.000 0.844 85 S HN 0.875 nan 8.310 nan 0.000 0.459 86 Q N 1.088 120.654 119.800 -0.390 0.000 2.124 86 Q HA -0.070 4.275 4.340 0.008 0.000 0.202 86 Q C 2.351 178.236 176.000 -0.192 0.000 0.977 86 Q CA 1.994 57.561 55.803 -0.392 0.000 0.850 86 Q CB -1.453 26.910 28.738 -0.625 0.000 0.901 86 Q HN 0.798 nan 8.270 nan 0.000 0.429 87 R N -0.023 120.386 120.500 -0.153 0.000 2.127 87 R HA 0.227 4.572 4.340 0.008 0.000 0.217 87 R C 2.366 178.644 176.300 -0.037 0.000 1.074 87 R CA 1.991 58.043 56.100 -0.080 0.000 0.991 87 R CB -1.432 28.826 30.300 -0.069 0.000 0.895 87 R HN 0.876 nan 8.270 nan 0.000 0.450 88 E N 1.043 121.221 120.200 -0.037 0.000 2.051 88 E HA -0.195 4.160 4.350 0.008 0.000 0.192 88 E C 1.857 178.481 176.600 0.039 0.000 0.991 88 E CA 1.353 57.754 56.400 0.002 0.000 0.799 88 E CB -0.515 29.177 29.700 -0.013 0.000 0.748 88 E HN 0.806 nan 8.360 nan 0.000 0.449 89 E N -0.142 120.060 120.200 0.002 0.000 2.106 89 E HA -0.175 4.180 4.350 0.008 0.000 0.192 89 E C 2.722 179.388 176.600 0.111 0.000 0.984 89 E CA 1.452 57.879 56.400 0.046 0.000 0.806 89 E CB -0.246 29.447 29.700 -0.011 0.000 0.750 89 E HN 0.471 nan 8.360 nan 0.000 0.458 90 K N 0.729 121.154 120.400 0.041 0.000 2.032 90 K HA -0.306 4.018 4.320 0.008 0.000 0.218 90 K C 2.100 178.734 176.600 0.058 0.000 1.054 90 K CA 2.665 58.969 56.287 0.028 0.000 0.941 90 K CB -1.841 30.653 32.500 -0.010 0.000 0.720 90 K HN 0.425 nan 8.250 nan 0.000 0.449 91 E N -0.327 119.913 120.200 0.067 0.000 2.152 91 E HA 0.065 4.420 4.350 0.008 0.000 0.192 91 E C 1.865 178.530 176.600 0.108 0.000 0.983 91 E CA 1.230 57.669 56.400 0.067 0.000 0.818 91 E CB -0.668 29.063 29.700 0.051 0.000 0.758 91 E HN 0.713 nan 8.360 nan 0.000 0.467 92 F N 0.648 120.600 119.950 0.003 0.000 2.134 92 F HA -0.023 4.510 4.527 0.009 0.000 0.299 92 F C 2.144 177.960 175.800 0.026 0.000 1.097 92 F CA 1.606 59.614 58.000 0.013 0.000 1.264 92 F CB -0.008 38.998 39.000 0.010 0.000 1.001 92 F HN 0.152 nan 8.300 nan 0.000 0.479 93 L N -0.762 120.583 121.223 0.203 0.000 2.109 93 L HA -0.191 4.154 4.340 0.008 0.000 0.207 93 L C 2.432 179.311 176.870 0.015 0.000 1.086 93 L CA 0.931 55.825 54.840 0.089 0.000 0.760 93 L CB -0.574 41.576 42.059 0.151 0.000 0.910 93 L HN 0.233 nan 8.230 nan 0.000 0.437 94 M N -0.560 119.053 119.600 0.021 0.000 2.080 94 M HA -0.272 4.213 4.480 0.008 0.000 0.260 94 M C 2.496 178.828 176.300 0.053 0.000 1.068 94 M CA 1.696 57.017 55.300 0.034 0.000 1.109 94 M CB -0.733 31.870 32.600 0.006 0.000 1.342 94 M HN 0.378 nan 8.290 nan 0.000 0.405 95 C N 0.664 119.940 119.300 -0.039 0.000 2.393 95 C HA -0.221 4.243 4.460 0.008 0.000 0.276 95 C C 2.676 177.591 174.990 -0.125 0.000 1.215 95 C CA 1.347 60.309 59.018 -0.094 0.000 1.743 95 C CB -0.958 26.671 27.740 -0.184 0.000 2.044 95 C HN 0.472 nan 8.230 nan 0.000 0.464 96 K N -0.074 120.195 120.400 -0.218 0.000 2.097 96 K HA -0.112 4.213 4.320 0.008 0.000 0.205 96 K C 1.775 178.354 176.600 -0.035 0.000 1.050 96 K CA 1.379 57.556 56.287 -0.184 0.000 0.938 96 K CB -1.063 31.275 32.500 -0.270 0.000 0.718 96 K HN 0.700 nan 8.250 nan 0.000 0.442 97 F N 3.007 122.899 119.950 -0.096 0.000 2.065 97 F HA -0.277 4.255 4.527 0.009 0.000 0.298 97 F C 2.351 178.119 175.800 -0.054 0.000 1.112 97 F CA 1.728 59.695 58.000 -0.056 0.000 1.212 97 F CB -0.250 38.726 39.000 -0.039 0.000 0.975 97 F HN 0.061 nan 8.300 nan 0.000 0.476 98 Q N 0.137 119.932 119.800 -0.008 0.000 2.002 98 Q HA -0.253 4.092 4.340 0.008 0.000 0.204 98 Q C 2.182 178.084 176.000 -0.164 0.000 0.988 98 Q CA 2.235 57.973 55.803 -0.108 0.000 0.843 98 Q CB -0.496 28.260 28.738 0.029 0.000 0.908 98 Q HN 0.586 nan 8.270 nan 0.000 0.420 99 E N 0.598 120.728 120.200 -0.117 0.000 2.085 99 E HA -0.218 4.137 4.350 0.008 0.000 0.194 99 E C 1.958 178.479 176.600 -0.131 0.000 0.994 99 E CA 1.057 57.391 56.400 -0.110 0.000 0.801 99 E CB -0.174 29.467 29.700 -0.098 0.000 0.743 99 E HN 0.369 nan 8.360 nan 0.000 0.453 100 A N 1.428 124.153 122.820 -0.158 0.000 1.877 100 A HA -0.217 4.108 4.320 0.008 0.000 0.216 100 A C 2.105 179.567 177.584 -0.204 0.000 1.186 100 A CA 1.592 53.535 52.037 -0.157 0.000 0.620 100 A CB -0.500 18.422 19.000 -0.130 0.000 0.822 100 A HN 0.103 nan 8.150 nan 0.000 0.443 101 R N -0.231 120.067 120.500 -0.337 0.000 2.096 101 R HA -0.230 4.115 4.340 0.008 0.000 0.240 101 R C 2.481 178.666 176.300 -0.192 0.000 1.139 101 R CA 2.594 58.494 56.100 -0.335 0.000 0.952 101 R CB -0.448 29.527 30.300 -0.542 0.000 0.854 101 R HN 0.487 nan 8.270 nan 0.000 0.436 102 K N 0.967 121.270 120.400 -0.162 0.000 1.978 102 K HA -0.158 4.167 4.320 0.008 0.000 0.214 102 K C 1.996 178.546 176.600 -0.084 0.000 1.049 102 K CA 1.566 57.792 56.287 -0.102 0.000 0.939 102 K CB -1.450 30.998 32.500 -0.085 0.000 0.721 102 K HN 0.220 nan 8.250 nan 0.000 0.441 103 L N 0.987 122.161 121.223 -0.082 0.000 2.010 103 L HA -0.186 4.159 4.340 0.008 0.000 0.219 103 L C 2.551 179.385 176.870 -0.061 0.000 1.077 103 L CA 2.087 56.889 54.840 -0.063 0.000 0.773 103 L CB -0.666 41.356 42.059 -0.061 0.000 0.892 103 L HN 0.263 nan 8.230 nan 0.000 0.436 104 V N -0.342 119.527 119.914 -0.075 0.000 2.295 104 V HA -0.313 3.812 4.120 0.008 0.000 0.246 104 V C 2.590 178.652 176.094 -0.054 0.000 1.049 104 V CA 1.918 64.180 62.300 -0.063 0.000 1.024 104 V CB -0.621 31.157 31.823 -0.074 0.000 0.648 104 V HN 0.653 nan 8.190 nan 0.000 0.447 105 E N 0.152 120.314 120.200 -0.063 0.000 2.070 105 E HA -0.289 4.066 4.350 0.008 0.000 0.197 105 E C 2.449 179.026 176.600 -0.039 0.000 1.004 105 E CA 1.738 58.108 56.400 -0.051 0.000 0.805 105 E CB -0.093 29.574 29.700 -0.056 0.000 0.744 105 E HN 0.520 nan 8.360 nan 0.000 0.451 106 R N -0.384 120.091 120.500 -0.040 0.000 2.075 106 R HA -0.112 4.233 4.340 0.008 0.000 0.232 106 R C 2.459 178.743 176.300 -0.026 0.000 1.126 106 R CA 0.865 56.946 56.100 -0.031 0.000 0.963 106 R CB -0.261 30.020 30.300 -0.032 0.000 0.858 106 R HN 0.218 nan 8.270 nan 0.000 0.435 107 L N 0.152 121.358 121.223 -0.028 0.000 2.017 107 L HA -0.066 4.279 4.340 0.008 0.000 0.208 107 L C 2.498 179.356 176.870 -0.020 0.000 1.073 107 L CA 2.008 56.834 54.840 -0.023 0.000 0.745 107 L CB -1.614 40.430 42.059 -0.024 0.000 0.894 107 L HN 0.283 nan 8.230 nan 0.000 0.432 108 G N -0.628 108.159 108.800 -0.023 0.000 2.556 108 G HA2 -0.299 3.666 3.960 0.008 0.000 0.220 108 G HA3 -0.299 3.666 3.960 0.008 0.000 0.220 108 G C 1.788 176.678 174.900 -0.017 0.000 1.156 108 G CA 1.216 46.304 45.100 -0.019 0.000 0.766 108 G HN 0.360 nan 8.290 nan 0.000 0.583 109 L N -0.935 120.277 121.223 -0.018 0.000 1.994 109 L HA 0.125 4.470 4.340 0.008 0.000 0.208 109 L C 1.133 177.996 176.870 -0.013 0.000 1.071 109 L CA 1.474 56.305 54.840 -0.015 0.000 0.745 109 L CB -0.231 41.819 42.059 -0.016 0.000 0.892 109 L HN 0.401 nan 8.230 nan 0.000 0.431 110 E N 0.000 120.192 120.200 -0.014 0.000 0.000 110 E HA 0.000 4.355 4.350 0.008 0.000 0.000 110 E CA 0.000 56.392 56.400 -0.012 0.000 0.000 110 E CB 0.000 29.694 29.700 -0.010 0.000 0.000 110 E HN 0.000 nan 8.360 nan 0.000 0.000