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 3brv_1_B DATA FIRST_RESID 49 DATA SEQUENCE ETLQRCLEEN QELRDAIRQS NQILRERCEE LLHFQASQRE EKEFLMCKFQ DATA SEQUENCE EARKLVERLG L 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 -0.441 114.113 114.554 -0.000 0.000 2.684 50 T HA -0.188 4.109 4.350 -0.088 0.000 0.267 50 T C 1.838 176.538 174.700 -0.000 0.000 1.036 50 T CA 1.584 63.683 62.100 -0.000 0.000 1.148 50 T CB -0.277 68.591 68.868 -0.000 0.000 0.863 50 T HN 0.322 nan 8.240 nan 0.000 0.436 51 L N 2.163 123.386 121.223 -0.000 0.000 2.056 51 L HA 0.071 4.358 4.340 -0.088 0.000 0.207 51 L C 3.187 180.057 176.870 -0.000 0.000 1.078 51 L CA 2.403 57.243 54.840 -0.000 0.000 0.749 51 L CB -1.497 40.562 42.059 -0.000 0.000 0.901 51 L HN 0.491 nan 8.230 nan 0.000 0.433 52 Q N -0.402 119.398 119.800 -0.000 0.000 2.124 52 Q HA -0.176 4.111 4.340 -0.088 0.000 0.202 52 Q C 2.477 178.477 176.000 -0.000 0.000 0.977 52 Q CA 2.558 58.360 55.803 -0.000 0.000 0.850 52 Q CB -1.339 27.399 28.738 -0.000 0.000 0.901 52 Q HN 0.642 nan 8.270 nan 0.000 0.429 53 R N -0.385 120.114 120.500 -0.000 0.000 2.115 53 R HA 0.015 4.303 4.340 -0.088 0.000 0.230 53 R C 2.567 178.866 176.300 -0.001 0.000 1.111 53 R CA 1.534 57.634 56.100 -0.001 0.000 0.976 53 R CB -1.838 28.462 30.300 -0.001 0.000 0.870 53 R HN 0.833 nan 8.270 nan 0.000 0.445 54 C N -0.145 119.155 119.300 -0.001 0.000 2.475 54 C HA 0.224 4.631 4.460 -0.088 0.000 0.279 54 C C 2.572 177.561 174.990 -0.001 0.000 1.322 54 C CA 0.718 59.736 59.018 -0.001 0.000 1.734 54 C CB -0.968 26.771 27.740 -0.001 0.000 2.005 54 C HN 0.677 nan 8.230 nan 0.000 0.495 55 L N 0.364 121.587 121.223 -0.001 0.000 2.217 55 L HA -0.064 4.224 4.340 -0.088 0.000 0.211 55 L C 2.505 179.375 176.870 -0.001 0.000 1.107 55 L CA 1.409 56.249 54.840 -0.001 0.000 0.783 55 L CB -0.588 41.471 42.059 -0.000 0.000 0.919 55 L HN 0.361 nan 8.230 nan 0.000 0.442 56 E N -0.059 120.140 120.200 -0.001 0.000 2.106 56 E HA -0.248 4.049 4.350 -0.088 0.000 0.192 56 E C 2.094 178.694 176.600 -0.001 0.000 0.984 56 E CA 1.084 57.484 56.400 -0.001 0.000 0.806 56 E CB 0.087 29.787 29.700 -0.001 0.000 0.750 56 E HN 0.403 nan 8.360 nan 0.000 0.458 57 E N 0.536 120.735 120.200 -0.001 0.000 2.072 57 E HA -0.228 4.069 4.350 -0.088 0.000 0.191 57 E C 1.914 178.514 176.600 -0.001 0.000 0.985 57 E CA 1.131 57.531 56.400 -0.001 0.000 0.801 57 E CB 0.002 29.701 29.700 -0.001 0.000 0.750 57 E HN 0.069 nan 8.360 nan 0.000 0.452 58 N N 0.551 119.250 118.700 -0.001 0.000 2.061 58 N HA -0.273 4.415 4.740 -0.088 0.000 0.193 58 N C 1.893 177.403 175.510 -0.001 0.000 1.030 58 N CA 1.974 55.023 53.050 -0.001 0.000 0.856 58 N CB -0.119 38.368 38.487 -0.001 0.000 1.023 58 N HN 0.152 nan 8.380 nan 0.000 0.424 59 Q N -0.457 119.342 119.800 -0.001 0.000 2.119 59 Q HA -0.134 4.153 4.340 -0.088 0.000 0.201 59 Q C 2.191 178.190 176.000 -0.001 0.000 0.972 59 Q CA 2.182 57.985 55.803 -0.001 0.000 0.847 59 Q CB -0.240 28.498 28.738 -0.001 0.000 0.903 59 Q HN 0.606 nan 8.270 nan 0.000 0.433 60 E N 0.573 120.773 120.200 -0.001 0.000 2.072 60 E HA -0.152 4.145 4.350 -0.088 0.000 0.191 60 E C 1.776 178.375 176.600 -0.001 0.000 0.985 60 E CA 1.306 57.705 56.400 -0.001 0.000 0.801 60 E CB -0.921 28.779 29.700 -0.001 0.000 0.750 60 E HN 0.486 nan 8.360 nan 0.000 0.452 61 L N -0.472 120.750 121.223 -0.001 0.000 2.017 61 L HA -0.178 4.109 4.340 -0.088 0.000 0.208 61 L C 3.032 179.902 176.870 -0.002 0.000 1.073 61 L CA 1.781 56.620 54.840 -0.002 0.000 0.745 61 L CB -0.319 41.739 42.059 -0.001 0.000 0.894 61 L HN 0.270 nan 8.230 nan 0.000 0.432 62 R N -0.315 120.184 120.500 -0.001 0.000 2.092 62 R HA -0.132 4.155 4.340 -0.088 0.000 0.231 62 R C 1.910 178.209 176.300 -0.001 0.000 1.119 62 R CA 1.298 57.398 56.100 -0.001 0.000 0.970 62 R CB -0.387 29.912 30.300 -0.001 0.000 0.864 62 R HN 0.364 nan 8.270 nan 0.000 0.440 63 D N 0.894 121.293 120.400 -0.001 0.000 2.097 63 D HA -0.132 4.455 4.640 -0.088 0.000 0.195 63 D C 1.880 178.180 176.300 -0.002 0.000 0.989 63 D CA 1.570 55.569 54.000 -0.001 0.000 0.827 63 D CB -0.333 40.466 40.800 -0.001 0.000 0.966 63 D HN 0.202 nan 8.370 nan 0.000 0.456 64 A N 1.279 124.098 122.820 -0.002 0.000 1.842 64 A HA -0.210 4.058 4.320 -0.088 0.000 0.217 64 A C 2.451 180.033 177.584 -0.003 0.000 1.206 64 A CA 1.466 53.502 52.037 -0.002 0.000 0.630 64 A CB -1.075 17.923 19.000 -0.002 0.000 0.839 64 A HN 0.224 nan 8.150 nan 0.000 0.447 65 I N -1.065 119.504 120.570 -0.003 0.000 2.236 65 I HA -0.314 3.803 4.170 -0.088 0.000 0.249 65 I C 2.789 178.904 176.117 -0.003 0.000 1.102 65 I CA 1.874 63.173 61.300 -0.003 0.000 1.365 65 I CB -0.354 37.644 38.000 -0.002 0.000 1.051 65 I HN 0.383 nan 8.210 nan 0.000 0.420 66 R N 0.512 121.011 120.500 -0.002 0.000 2.115 66 R HA -0.166 4.122 4.340 -0.088 0.000 0.230 66 R C 2.290 178.589 176.300 -0.002 0.000 1.111 66 R CA 1.267 57.366 56.100 -0.002 0.000 0.976 66 R CB 0.009 30.308 30.300 -0.001 0.000 0.870 66 R HN 0.497 nan 8.270 nan 0.000 0.445 67 Q N -0.914 118.884 119.800 -0.002 0.000 2.083 67 Q HA -0.096 4.192 4.340 -0.088 0.000 0.198 67 Q C 2.088 178.087 176.000 -0.003 0.000 0.969 67 Q CA 1.551 57.352 55.803 -0.002 0.000 0.838 67 Q CB -0.064 28.673 28.738 -0.002 0.000 0.900 67 Q HN 0.193 nan 8.270 nan 0.000 0.436 68 S N 0.765 116.462 115.700 -0.004 0.000 2.402 68 S HA -0.119 4.298 4.470 -0.088 0.000 0.229 68 S C 1.626 176.223 174.600 -0.005 0.000 1.021 68 S CA 1.042 59.239 58.200 -0.005 0.000 0.974 68 S CB -0.035 63.161 63.200 -0.005 0.000 0.800 68 S HN 0.275 nan 8.310 nan 0.000 0.484 69 N N 1.483 120.181 118.700 -0.004 0.000 2.106 69 N HA -0.092 4.596 4.740 -0.088 0.000 0.188 69 N C 1.813 177.321 175.510 -0.004 0.000 1.029 69 N CA 1.389 54.436 53.050 -0.005 0.000 0.848 69 N CB -0.679 37.806 38.487 -0.004 0.000 1.007 69 N HN 0.662 nan 8.380 nan 0.000 0.423 70 Q N 0.493 120.291 119.800 -0.003 0.000 2.061 70 Q HA -0.092 4.195 4.340 -0.088 0.000 0.204 70 Q C 2.020 178.018 176.000 -0.003 0.000 0.984 70 Q CA 1.210 57.011 55.803 -0.002 0.000 0.846 70 Q CB -0.143 28.594 28.738 -0.001 0.000 0.902 70 Q HN 0.365 nan 8.270 nan 0.000 0.421 71 I N 0.612 121.180 120.570 -0.004 0.000 2.163 71 I HA -0.345 3.772 4.170 -0.088 0.000 0.243 71 I C 2.368 178.480 176.117 -0.009 0.000 1.085 71 I CA 1.094 62.391 61.300 -0.006 0.000 1.347 71 I CB -0.305 37.691 38.000 -0.007 0.000 1.044 71 I HN 0.300 nan 8.210 nan 0.000 0.408 72 L N 0.194 121.411 121.223 -0.010 0.000 2.012 72 L HA -0.270 4.017 4.340 -0.088 0.000 0.210 72 L C 2.808 179.670 176.870 -0.014 0.000 1.073 72 L CA 1.581 56.414 54.840 -0.012 0.000 0.748 72 L CB -0.541 41.511 42.059 -0.011 0.000 0.891 72 L HN 0.200 nan 8.230 nan 0.000 0.431 73 R N 0.123 120.617 120.500 -0.011 0.000 2.083 73 R HA -0.205 4.083 4.340 -0.088 0.000 0.237 73 R C 2.176 178.468 176.300 -0.013 0.000 1.137 73 R CA 1.891 57.984 56.100 -0.012 0.000 0.951 73 R CB -0.093 30.203 30.300 -0.007 0.000 0.851 73 R HN 0.400 nan 8.270 nan 0.000 0.434 74 E N -0.603 119.593 120.200 -0.006 0.000 2.072 74 E HA -0.173 4.125 4.350 -0.088 0.000 0.191 74 E C 2.160 178.757 176.600 -0.004 0.000 0.985 74 E CA 0.962 57.362 56.400 0.000 0.000 0.801 74 E CB 0.027 29.732 29.700 0.008 0.000 0.750 74 E HN 0.105 nan 8.360 nan 0.000 0.452 75 R N 0.265 120.758 120.500 -0.011 0.000 2.092 75 R HA -0.062 4.226 4.340 -0.088 0.000 0.231 75 R C 2.222 178.506 176.300 -0.026 0.000 1.119 75 R CA 0.982 57.072 56.100 -0.018 0.000 0.970 75 R CB -0.876 29.410 30.300 -0.022 0.000 0.864 75 R HN 0.242 nan 8.270 nan 0.000 0.440 76 C N -0.031 119.251 119.300 -0.030 0.000 2.432 76 C HA -0.092 4.315 4.460 -0.088 0.000 0.277 76 C C 2.497 177.447 174.990 -0.067 0.000 1.249 76 C CA 0.984 59.979 59.018 -0.038 0.000 1.725 76 C CB -0.734 26.987 27.740 -0.033 0.000 2.028 76 C HN 0.612 nan 8.230 nan 0.000 0.477 77 E N 1.001 121.149 120.200 -0.087 0.000 2.058 77 E HA -0.302 3.995 4.350 -0.088 0.000 0.194 77 E C 2.051 178.500 176.600 -0.253 0.000 0.997 77 E CA 1.748 58.033 56.400 -0.191 0.000 0.801 77 E CB -0.292 29.334 29.700 -0.122 0.000 0.746 77 E HN 0.722 nan 8.360 nan 0.000 0.450 78 E N -0.214 119.957 120.200 -0.049 0.000 2.118 78 E HA -0.220 4.078 4.350 -0.088 0.000 0.195 78 E C 2.043 178.695 176.600 0.086 0.000 0.992 78 E CA 1.096 57.536 56.400 0.068 0.000 0.804 78 E CB -0.068 29.667 29.700 0.058 0.000 0.741 78 E HN 0.255 nan 8.360 nan 0.000 0.458 79 L N 0.454 121.692 121.223 0.025 0.000 2.156 79 L HA -0.016 4.272 4.340 -0.088 0.000 0.208 79 L C 2.047 178.992 176.870 0.124 0.000 1.095 79 L CA 1.243 56.122 54.840 0.065 0.000 0.770 79 L CB -0.387 41.671 42.059 -0.002 0.000 0.914 79 L HN 0.287 nan 8.230 nan 0.000 0.439 80 L N -1.798 119.427 121.223 0.004 0.000 2.056 80 L HA -0.201 4.086 4.340 -0.088 0.000 0.207 80 L C 2.612 179.498 176.870 0.028 0.000 1.078 80 L CA 0.640 55.466 54.840 -0.024 0.000 0.749 80 L CB -0.689 41.291 42.059 -0.131 0.000 0.901 80 L HN 0.334 nan 8.230 nan 0.000 0.433 81 H N -0.883 118.238 119.070 0.085 0.000 2.319 81 H HA -0.235 4.266 4.556 -0.092 0.000 0.299 81 H C 2.020 177.403 175.328 0.091 0.000 1.092 81 H CA 1.721 57.813 56.048 0.073 0.000 1.302 81 H CB -0.673 29.129 29.762 0.068 0.000 1.373 81 H HN 0.294 nan 8.280 nan 0.000 0.497 82 F N 2.160 122.184 119.950 0.123 0.000 2.171 82 F HA -0.208 4.310 4.527 -0.015 0.000 0.300 82 F C 2.375 178.204 175.800 0.049 0.000 1.090 82 F CA 1.289 59.330 58.000 0.068 0.000 1.293 82 F CB -0.112 38.915 39.000 0.045 0.000 1.013 82 F HN 0.094 nan 8.300 nan 0.000 0.486 83 Q N 0.204 120.067 119.800 0.104 0.000 2.135 83 Q HA -0.201 4.087 4.340 -0.088 0.000 0.204 83 Q C 2.502 178.455 176.000 -0.078 0.000 0.981 83 Q CA 1.476 57.271 55.803 -0.013 0.000 0.856 83 Q CB -0.540 28.241 28.738 0.071 0.000 0.902 83 Q HN 0.570 nan 8.270 nan 0.000 0.425 84 A N 0.942 123.750 122.820 -0.019 0.000 1.873 84 A HA -0.197 4.070 4.320 -0.088 0.000 0.215 84 A C 2.233 179.772 177.584 -0.075 0.000 1.186 84 A CA 1.700 53.726 52.037 -0.018 0.000 0.616 84 A CB -0.767 18.256 19.000 0.038 0.000 0.823 84 A HN 0.383 nan 8.150 nan 0.000 0.442 85 S N -0.634 114.997 115.700 -0.116 0.000 2.370 85 S HA -0.290 4.128 4.470 -0.088 0.000 0.226 85 S C 2.200 176.658 174.600 -0.236 0.000 1.033 85 S CA 1.837 59.941 58.200 -0.160 0.000 1.011 85 S CB -0.459 62.654 63.200 -0.146 0.000 0.852 85 S HN 0.670 nan 8.310 nan 0.000 0.457 86 Q N 1.246 120.809 119.800 -0.394 0.000 2.079 86 Q HA -0.176 4.111 4.340 -0.088 0.000 0.200 86 Q C 2.540 178.448 176.000 -0.153 0.000 0.974 86 Q CA 1.570 57.154 55.803 -0.365 0.000 0.840 86 Q CB -0.287 28.099 28.738 -0.587 0.000 0.898 86 Q HN 0.840 nan 8.270 nan 0.000 0.430 87 R N -0.125 120.311 120.500 -0.107 0.000 2.092 87 R HA -0.131 4.157 4.340 -0.088 0.000 0.231 87 R C 1.610 177.899 176.300 -0.019 0.000 1.119 87 R CA 1.662 57.737 56.100 -0.042 0.000 0.970 87 R CB -0.412 29.874 30.300 -0.024 0.000 0.864 87 R HN 0.289 nan 8.270 nan 0.000 0.440 88 E N 0.885 121.066 120.200 -0.032 0.000 2.110 88 E HA -0.229 4.069 4.350 -0.088 0.000 0.193 88 E C 1.872 178.490 176.600 0.029 0.000 0.988 88 E CA 1.532 57.929 56.400 -0.004 0.000 0.804 88 E CB -0.035 29.650 29.700 -0.025 0.000 0.745 88 E HN 0.451 nan 8.360 nan 0.000 0.458 89 E N 1.577 121.777 120.200 -0.000 0.000 2.072 89 E HA -0.178 4.120 4.350 -0.088 0.000 0.191 89 E C 1.876 178.562 176.600 0.142 0.000 0.985 89 E CA 1.284 57.711 56.400 0.044 0.000 0.801 89 E CB 0.050 29.743 29.700 -0.012 0.000 0.750 89 E HN 0.073 nan 8.360 nan 0.000 0.452 90 K N 0.007 120.456 120.400 0.081 0.000 2.057 90 K HA -0.142 4.125 4.320 -0.088 0.000 0.206 90 K C 2.024 178.681 176.600 0.095 0.000 1.050 90 K CA 1.472 57.811 56.287 0.086 0.000 0.935 90 K CB -0.006 32.518 32.500 0.041 0.000 0.715 90 K HN 0.122 nan 8.250 nan 0.000 0.439 91 E N -0.091 120.160 120.200 0.085 0.000 2.031 91 E HA -0.208 4.089 4.350 -0.088 0.000 0.193 91 E C 1.748 178.403 176.600 0.092 0.000 0.994 91 E CA 1.488 57.931 56.400 0.072 0.000 0.800 91 E CB -0.256 29.480 29.700 0.059 0.000 0.752 91 E HN 0.275 nan 8.360 nan 0.000 0.447 92 F N 1.546 121.489 119.950 -0.013 0.000 2.063 92 F HA -0.293 4.199 4.527 -0.060 0.000 0.298 92 F C 1.932 177.715 175.800 -0.028 0.000 1.109 92 F CA 1.582 59.567 58.000 -0.025 0.000 1.212 92 F CB -0.294 38.686 39.000 -0.033 0.000 0.973 92 F HN -0.041 nan 8.300 nan 0.000 0.480 93 L N -0.694 120.526 121.223 -0.005 0.000 2.046 93 L HA -0.272 4.015 4.340 -0.088 0.000 0.208 93 L C 2.608 179.473 176.870 -0.008 0.000 1.077 93 L CA 1.135 55.937 54.840 -0.063 0.000 0.747 93 L CB -0.560 41.616 42.059 0.196 0.000 0.896 93 L HN 0.267 nan 8.230 nan 0.000 0.432 94 M N -0.758 118.866 119.600 0.039 0.000 2.080 94 M HA -0.271 4.157 4.480 -0.088 0.000 0.260 94 M C 2.481 178.763 176.300 -0.029 0.000 1.068 94 M CA 1.762 57.089 55.300 0.046 0.000 1.109 94 M CB -1.329 31.290 32.600 0.031 0.000 1.342 94 M HN 0.406 nan 8.290 nan 0.000 0.405 95 C N 0.157 119.384 119.300 -0.121 0.000 2.413 95 C HA -0.165 4.243 4.460 -0.088 0.000 0.277 95 C C 2.702 177.559 174.990 -0.221 0.000 1.228 95 C CA 0.727 59.653 59.018 -0.154 0.000 1.731 95 C CB -0.888 26.750 27.740 -0.170 0.000 2.042 95 C HN 0.472 nan 8.230 nan 0.000 0.468 96 K N 0.319 120.459 120.400 -0.434 0.000 2.063 96 K HA -0.099 4.169 4.320 -0.088 0.000 0.208 96 K C 1.641 178.027 176.600 -0.356 0.000 1.048 96 K CA 1.723 57.693 56.287 -0.528 0.000 0.928 96 K CB -0.719 31.246 32.500 -0.891 0.000 0.713 96 K HN 0.598 nan 8.250 nan 0.000 0.442 97 F N 1.417 121.274 119.950 -0.155 0.000 2.416 97 F HA -0.055 4.415 4.527 -0.096 0.000 0.296 97 F C 2.557 178.314 175.800 -0.072 0.000 1.099 97 F CA 0.386 58.330 58.000 -0.092 0.000 1.427 97 F CB 0.031 38.990 39.000 -0.069 0.000 1.079 97 F HN 0.093 nan 8.300 nan 0.000 0.536 98 Q N 0.523 120.374 119.800 0.084 0.000 2.061 98 Q HA -0.237 4.051 4.340 -0.088 0.000 0.204 98 Q C 1.984 177.986 176.000 0.003 0.000 0.984 98 Q CA 1.833 57.655 55.803 0.031 0.000 0.846 98 Q CB -0.349 28.392 28.738 0.004 0.000 0.902 98 Q HN 0.470 nan 8.270 nan 0.000 0.421 99 E N 0.466 120.642 120.200 -0.039 0.000 2.086 99 E HA -0.270 4.027 4.350 -0.088 0.000 0.200 99 E C 1.973 178.559 176.600 -0.024 0.000 1.012 99 E CA 1.169 57.540 56.400 -0.049 0.000 0.812 99 E CB -0.189 29.455 29.700 -0.093 0.000 0.743 99 E HN 0.396 nan 8.360 nan 0.000 0.453 100 A N 1.273 124.088 122.820 -0.008 0.000 1.873 100 A HA -0.197 4.070 4.320 -0.088 0.000 0.215 100 A C 2.095 179.705 177.584 0.045 0.000 1.186 100 A CA 1.507 53.562 52.037 0.030 0.000 0.616 100 A CB -0.471 18.592 19.000 0.104 0.000 0.823 100 A HN 0.101 nan 8.150 nan 0.000 0.442 101 R N 0.063 120.598 120.500 0.057 0.000 2.091 101 R HA -0.173 4.114 4.340 -0.088 0.000 0.238 101 R C 2.094 178.404 176.300 0.018 0.000 1.136 101 R CA 1.954 58.076 56.100 0.036 0.000 0.959 101 R CB -0.240 30.079 30.300 0.031 0.000 0.856 101 R HN 0.535 nan 8.270 nan 0.000 0.437 102 K N 0.258 120.664 120.400 0.010 0.000 2.026 102 K HA -0.167 4.100 4.320 -0.088 0.000 0.208 102 K C 2.128 178.729 176.600 0.001 0.000 1.048 102 K CA 1.186 57.474 56.287 0.002 0.000 0.929 102 K CB -0.363 32.134 32.500 -0.004 0.000 0.713 102 K HN 0.109 nan 8.250 nan 0.000 0.439 103 L N 1.512 122.734 121.223 -0.000 0.000 2.013 103 L HA -0.211 4.077 4.340 -0.088 0.000 0.212 103 L C 2.170 179.042 176.870 0.004 0.000 1.073 103 L CA 1.564 56.403 54.840 -0.001 0.000 0.753 103 L CB -0.515 41.542 42.059 -0.004 0.000 0.890 103 L HN -0.074 nan 8.230 nan 0.000 0.432 104 V N -0.179 119.741 119.914 0.009 0.000 2.261 104 V HA -0.308 3.760 4.120 -0.088 0.000 0.246 104 V C 2.501 178.599 176.094 0.007 0.000 1.047 104 V CA 2.112 64.419 62.300 0.011 0.000 1.015 104 V CB -0.581 31.252 31.823 0.017 0.000 0.642 104 V HN 0.540 nan 8.190 nan 0.000 0.446 105 E N -0.180 120.024 120.200 0.006 0.000 2.097 105 E HA -0.307 3.990 4.350 -0.088 0.000 0.196 105 E C 2.376 178.977 176.600 0.002 0.000 1.000 105 E CA 1.684 58.086 56.400 0.003 0.000 0.804 105 E CB -0.299 29.403 29.700 0.003 0.000 0.740 105 E HN 0.506 nan 8.360 nan 0.000 0.454 106 R N 1.282 121.782 120.500 0.001 0.000 2.070 106 R HA -0.139 4.148 4.340 -0.088 0.000 0.232 106 R C 2.445 178.745 176.300 0.000 0.000 1.138 106 R CA 1.207 57.307 56.100 -0.000 0.000 0.936 106 R CB -0.445 29.854 30.300 -0.001 0.000 0.839 106 R HN 0.154 nan 8.270 nan 0.000 0.429 107 L N 0.510 121.734 121.223 0.001 0.000 2.137 107 L HA -0.161 4.126 4.340 -0.088 0.000 0.213 107 L C 2.566 179.437 176.870 0.002 0.000 1.085 107 L CA 1.473 56.314 54.840 0.001 0.000 0.760 107 L CB -0.724 41.336 42.059 0.002 0.000 0.893 107 L HN 0.564 nan 8.230 nan 0.000 0.434 108 G N -0.221 108.581 108.800 0.002 0.000 2.422 108 G HA2 -0.044 3.863 3.960 -0.088 0.000 0.218 108 G HA3 -0.044 3.863 3.960 -0.088 0.000 0.218 108 G C 0.916 175.817 174.900 0.001 0.000 1.140 108 G CA 0.155 45.256 45.100 0.002 0.000 0.775 108 G HN 0.122 nan 8.290 nan 0.000 0.545 109 L N 0.000 121.223 121.223 0.001 0.000 2.949 109 L HA 0.000 4.287 4.340 -0.088 0.000 0.249 109 L CA 0.000 54.840 54.840 0.000 0.000 0.813 109 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 109 L HN 0.000 nan 8.230 nan 0.000 0.502