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 2fo1_1_D DATA FIRST_RESID 52 DATA SEQUENCE EDEPTIGDLN AFHSGEELHR QRSELARANY EKARPEMIAN QRAVTAHLFN DATA SEQUENCE RYTEDEERKR VEQ 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 52 E HA 0.000 nan 4.350 nan 0.000 0.291 52 E C 0.000 176.599 176.600 -0.001 0.000 1.382 52 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 52 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 53 D N 1.123 121.522 120.400 -0.002 0.000 2.848 53 D HA -0.084 4.557 4.640 0.003 0.000 0.245 53 D C -1.148 175.150 176.300 -0.002 0.000 1.122 53 D CA 1.239 55.238 54.000 -0.002 0.000 0.769 53 D CB -0.388 40.411 40.800 -0.002 0.000 1.025 53 D HN 0.322 nan 8.370 nan 0.000 0.423 54 E N 0.500 120.699 120.200 -0.002 0.000 2.293 54 E HA 0.600 4.951 4.350 0.003 0.000 0.270 54 E C -1.784 174.814 176.600 -0.003 0.000 0.879 54 E CA -1.146 55.253 56.400 -0.002 0.000 0.756 54 E CB 1.544 31.244 29.700 -0.001 0.000 1.208 54 E HN 0.066 nan 8.360 nan 0.000 0.428 55 P HA -0.170 nan 4.420 nan 0.000 0.299 55 P C -0.060 177.236 177.300 -0.007 0.000 1.968 55 P CA 0.529 63.626 63.100 -0.004 0.000 1.763 55 P CB -0.159 31.539 31.700 -0.004 0.000 0.240 56 T N -2.225 112.324 114.554 -0.009 0.000 3.123 56 T HA 0.183 4.535 4.350 0.003 0.000 0.266 56 T C 0.986 175.677 174.700 -0.016 0.000 0.873 56 T CA 0.074 62.167 62.100 -0.011 0.000 0.854 56 T CB 0.309 69.171 68.868 -0.010 0.000 1.254 56 T HN 0.244 nan 8.240 nan 0.000 0.570 57 I N 0.476 121.037 120.570 -0.015 0.000 5.171 57 I HA 0.652 4.823 4.170 0.003 0.000 0.240 57 I C 0.954 177.057 176.117 -0.022 0.000 0.879 57 I CA 0.149 61.437 61.300 -0.020 0.000 2.192 57 I CB -0.699 37.293 38.000 -0.013 0.000 1.482 57 I HN 0.286 nan 8.210 nan 0.000 0.484 58 G N 1.921 110.715 108.800 -0.011 0.000 2.397 58 G HA2 -0.073 3.889 3.960 0.003 0.000 0.453 58 G HA3 -0.073 3.889 3.960 0.003 0.000 0.453 58 G C -0.799 174.110 174.900 0.014 0.000 1.579 58 G CA -0.702 44.396 45.100 -0.004 0.000 0.906 58 G HN 0.378 nan 8.290 nan 0.000 0.675 59 D N 1.306 121.722 120.400 0.028 0.000 3.011 59 D HA -0.054 4.587 4.640 0.003 0.000 0.268 59 D C 1.855 178.211 176.300 0.093 0.000 1.410 59 D CA 0.228 54.258 54.000 0.050 0.000 1.475 59 D CB -0.025 40.806 40.800 0.050 0.000 1.180 59 D HN 0.398 nan 8.370 nan 0.000 0.569 60 L N 2.216 123.498 121.223 0.098 0.000 2.633 60 L HA -0.090 4.251 4.340 0.003 0.000 0.235 60 L C 1.642 178.726 176.870 0.357 0.000 1.163 60 L CA 0.320 55.282 54.840 0.203 0.000 0.859 60 L CB -0.187 41.964 42.059 0.152 0.000 0.973 60 L HN 0.220 nan 8.230 nan 0.000 0.451 61 N N -0.565 118.251 118.700 0.193 0.000 2.236 61 N HA 0.116 4.857 4.740 0.003 0.000 0.196 61 N C 1.499 177.099 175.510 0.150 0.000 1.114 61 N CA 0.709 53.855 53.050 0.160 0.000 0.859 61 N CB 0.733 39.255 38.487 0.058 0.000 0.982 61 N HN 0.263 nan 8.380 nan 0.000 0.493 62 A N 0.702 123.617 122.820 0.160 0.000 1.881 62 A HA 0.051 4.373 4.320 0.003 0.000 0.210 62 A C 1.852 179.506 177.584 0.116 0.000 1.239 62 A CA 0.172 52.272 52.037 0.104 0.000 0.629 62 A CB -0.926 18.131 19.000 0.095 0.000 0.906 62 A HN 0.150 nan 8.150 nan 0.000 0.460 63 F N 1.036 120.994 119.950 0.014 0.000 2.111 63 F HA -0.341 4.186 4.527 -0.000 0.000 0.300 63 F C 2.206 177.934 175.800 -0.120 0.000 1.088 63 F CA 2.698 60.665 58.000 -0.054 0.000 1.243 63 F CB -0.438 38.523 39.000 -0.065 0.000 0.996 63 F HN 0.431 nan 8.300 nan 0.000 0.483 64 H N -0.896 118.222 119.070 0.080 0.000 2.317 64 H HA -0.058 4.500 4.556 0.002 0.000 0.304 64 H C 2.655 177.920 175.328 -0.104 0.000 1.067 64 H CA 1.833 57.864 56.048 -0.028 0.000 1.352 64 H CB -0.713 29.090 29.762 0.069 0.000 1.398 64 H HN 0.319 nan 8.280 nan 0.000 0.510 65 S N -0.043 115.695 115.700 0.062 0.000 2.440 65 S HA -0.150 4.321 4.470 0.003 0.000 0.240 65 S C 2.247 176.771 174.600 -0.126 0.000 1.014 65 S CA 1.170 59.359 58.200 -0.018 0.000 0.980 65 S CB -0.730 62.468 63.200 -0.004 0.000 0.775 65 S HN 0.509 nan 8.310 nan 0.000 0.499 66 G N 1.344 110.020 108.800 -0.206 0.000 2.473 66 G HA2 0.011 3.972 3.960 0.003 0.000 0.212 66 G HA3 0.011 3.972 3.960 0.003 0.000 0.212 66 G C 1.319 175.875 174.900 -0.574 0.000 1.211 66 G CA 0.269 45.121 45.100 -0.413 0.000 0.813 66 G HN 0.448 nan 8.290 nan 0.000 0.541 67 E N 0.788 120.688 120.200 -0.500 0.000 2.448 67 E HA -0.096 4.256 4.350 0.003 0.000 0.203 67 E C 2.159 178.629 176.600 -0.216 0.000 1.046 67 E CA 0.499 56.672 56.400 -0.378 0.000 0.871 67 E CB 0.065 29.485 29.700 -0.466 0.000 0.790 67 E HN 0.461 nan 8.360 nan 0.000 0.545 68 E N 0.083 120.160 120.200 -0.205 0.000 2.012 68 E HA -0.074 4.278 4.350 0.003 0.000 0.192 68 E C 2.173 178.702 176.600 -0.118 0.000 0.977 68 E CA 0.184 56.519 56.400 -0.110 0.000 0.832 68 E CB -0.337 29.318 29.700 -0.075 0.000 0.790 68 E HN 0.108 nan 8.360 nan 0.000 0.466 69 L N 1.713 122.836 121.223 -0.168 0.000 2.085 69 L HA -0.264 4.077 4.340 0.003 0.000 0.218 69 L C 2.355 179.209 176.870 -0.026 0.000 1.080 69 L CA 1.764 56.532 54.840 -0.121 0.000 0.776 69 L CB -1.323 40.633 42.059 -0.171 0.000 0.891 69 L HN 0.272 nan 8.230 nan 0.000 0.437 70 H N -1.247 117.785 119.070 -0.065 0.000 2.299 70 H HA -0.065 4.492 4.556 0.002 0.000 0.302 70 H C 2.394 177.690 175.328 -0.053 0.000 1.078 70 H CA 1.497 57.506 56.048 -0.065 0.000 1.323 70 H CB -0.363 29.344 29.762 -0.092 0.000 1.381 70 H HN 0.258 nan 8.280 nan 0.000 0.498 71 R N 0.773 121.314 120.500 0.069 0.000 2.159 71 R HA -0.142 4.199 4.340 0.003 0.000 0.237 71 R C 2.029 178.341 176.300 0.021 0.000 1.131 71 R CA 0.957 57.072 56.100 0.026 0.000 0.982 71 R CB 0.202 30.504 30.300 0.002 0.000 0.868 71 R HN 0.270 nan 8.270 nan 0.000 0.453 72 Q N 0.232 120.043 119.800 0.018 0.000 2.020 72 Q HA -0.145 4.196 4.340 0.003 0.000 0.202 72 Q C 1.974 177.986 176.000 0.021 0.000 0.982 72 Q CA 1.436 57.247 55.803 0.013 0.000 0.838 72 Q CB -0.098 28.642 28.738 0.003 0.000 0.899 72 Q HN 0.305 nan 8.270 nan 0.000 0.423 73 R N -0.176 120.344 120.500 0.034 0.000 2.193 73 R HA 0.045 4.386 4.340 0.003 0.000 0.213 73 R C 2.198 178.508 176.300 0.017 0.000 1.055 73 R CA 0.777 56.893 56.100 0.027 0.000 0.995 73 R CB -1.074 29.246 30.300 0.032 0.000 0.893 73 R HN 0.176 nan 8.270 nan 0.000 0.459 74 S N 1.013 116.722 115.700 0.016 0.000 2.368 74 S HA -0.121 4.351 4.470 0.003 0.000 0.225 74 S C 1.708 176.313 174.600 0.008 0.000 1.030 74 S CA 1.010 59.212 58.200 0.004 0.000 0.999 74 S CB 0.110 63.310 63.200 0.000 0.000 0.844 74 S HN 0.178 nan 8.310 nan 0.000 0.459 75 E N 1.243 121.450 120.200 0.013 0.000 2.046 75 E HA -0.052 4.300 4.350 0.003 0.000 0.190 75 E C 2.168 178.779 176.600 0.019 0.000 0.982 75 E CA 0.791 57.200 56.400 0.015 0.000 0.800 75 E CB -0.625 29.083 29.700 0.013 0.000 0.756 75 E HN 0.495 nan 8.360 nan 0.000 0.449 76 L N 0.793 122.027 121.223 0.018 0.000 2.042 76 L HA -0.114 4.228 4.340 0.003 0.000 0.210 76 L C 1.982 178.868 176.870 0.027 0.000 1.076 76 L CA 2.377 57.229 54.840 0.020 0.000 0.749 76 L CB -1.046 41.023 42.059 0.017 0.000 0.893 76 L HN -0.004 nan 8.230 nan 0.000 0.432 77 A N -0.147 122.689 122.820 0.027 0.000 2.119 77 A HA -0.158 4.164 4.320 0.003 0.000 0.216 77 A C 2.269 179.886 177.584 0.056 0.000 1.152 77 A CA 1.035 53.093 52.037 0.036 0.000 0.708 77 A CB -0.482 18.528 19.000 0.017 0.000 0.805 77 A HN 0.509 nan 8.150 nan 0.000 0.460 78 R N -0.096 120.432 120.500 0.046 0.000 2.153 78 R HA 0.115 4.456 4.340 0.003 0.000 0.218 78 R C 2.026 178.378 176.300 0.086 0.000 1.072 78 R CA 1.397 57.536 56.100 0.064 0.000 0.990 78 R CB -0.455 29.868 30.300 0.039 0.000 0.889 78 R HN 0.401 nan 8.270 nan 0.000 0.452 79 A N 0.909 123.765 122.820 0.060 0.000 1.825 79 A HA -0.146 4.175 4.320 0.003 0.000 0.214 79 A C 1.685 179.301 177.584 0.054 0.000 1.206 79 A CA 1.514 53.579 52.037 0.046 0.000 0.609 79 A CB -0.785 18.232 19.000 0.029 0.000 0.851 79 A HN 0.424 nan 8.150 nan 0.000 0.445 80 N N -1.067 117.667 118.700 0.056 0.000 2.089 80 N HA -0.270 4.472 4.740 0.003 0.000 0.198 80 N C 1.607 177.160 175.510 0.072 0.000 1.017 80 N CA 2.240 55.323 53.050 0.055 0.000 0.880 80 N CB -0.743 37.781 38.487 0.062 0.000 1.042 80 N HN 0.654 nan 8.380 nan 0.000 0.446 81 Y N 1.557 121.855 120.300 -0.003 0.000 2.242 81 Y HA -0.131 4.422 4.550 0.004 0.000 0.291 81 Y C 2.287 178.185 175.900 -0.003 0.000 1.137 81 Y CA 1.336 59.434 58.100 -0.004 0.000 1.181 81 Y CB -0.150 38.307 38.460 -0.005 0.000 0.989 81 Y HN -0.017 nan 8.280 nan 0.000 0.527 82 E N 0.623 120.841 120.200 0.030 0.000 2.418 82 E HA -0.108 4.244 4.350 0.003 0.000 0.197 82 E C 1.921 178.474 176.600 -0.078 0.000 1.026 82 E CA 0.525 56.905 56.400 -0.034 0.000 0.862 82 E CB -0.196 29.521 29.700 0.028 0.000 0.799 82 E HN 0.296 nan 8.360 nan 0.000 0.518 83 K N 0.335 120.691 120.400 -0.073 0.000 1.997 83 K HA 0.071 4.392 4.320 0.003 0.000 0.212 83 K C 1.503 178.042 176.600 -0.101 0.000 1.033 83 K CA 1.260 57.508 56.287 -0.065 0.000 0.950 83 K CB -0.649 31.830 32.500 -0.035 0.000 0.751 83 K HN 0.056 nan 8.250 nan 0.000 0.444 84 A N 1.966 124.714 122.820 -0.121 0.000 2.258 84 A HA -0.021 4.300 4.320 0.003 0.000 0.206 84 A C 1.993 179.452 177.584 -0.208 0.000 1.222 84 A CA 0.578 52.537 52.037 -0.130 0.000 0.822 84 A CB -0.583 18.358 19.000 -0.098 0.000 0.804 84 A HN 0.515 nan 8.150 nan 0.000 0.483 85 R N 0.841 121.169 120.500 -0.287 0.000 2.112 85 R HA -0.155 4.187 4.340 0.003 0.000 0.242 85 R C -0.624 175.558 176.300 -0.197 0.000 1.137 85 R CA 2.367 58.250 56.100 -0.362 0.000 0.944 85 R CB -0.878 29.240 30.300 -0.304 0.000 0.857 85 R HN 0.473 nan 8.270 nan 0.000 0.435 86 P HA -0.165 nan 4.420 nan 0.000 0.217 86 P C 0.748 178.006 177.300 -0.070 0.000 1.151 86 P CA 1.341 64.393 63.100 -0.080 0.000 0.828 86 P CB -0.115 31.550 31.700 -0.059 0.000 0.788 87 E N -0.768 119.387 120.200 -0.075 0.000 2.118 87 E HA -0.207 4.145 4.350 0.003 0.000 0.195 87 E C 2.019 178.586 176.600 -0.056 0.000 0.992 87 E CA 1.046 57.412 56.400 -0.057 0.000 0.804 87 E CB -0.333 29.333 29.700 -0.056 0.000 0.741 87 E HN -0.021 nan 8.360 nan 0.000 0.458 88 M N 1.311 120.861 119.600 -0.084 0.000 2.074 88 M HA -0.107 4.375 4.480 0.003 0.000 0.259 88 M C 2.262 178.538 176.300 -0.040 0.000 1.079 88 M CA 1.668 56.928 55.300 -0.067 0.000 1.119 88 M CB -0.463 32.066 32.600 -0.118 0.000 1.297 88 M HN 0.356 nan 8.290 nan 0.000 0.416 89 I N -1.587 118.955 120.570 -0.048 0.000 2.623 89 I HA -0.168 4.003 4.170 0.003 0.000 0.261 89 I C 1.921 178.027 176.117 -0.018 0.000 1.204 89 I CA 1.267 62.552 61.300 -0.025 0.000 1.444 89 I CB -1.157 36.827 38.000 -0.028 0.000 1.094 89 I HN 0.289 nan 8.210 nan 0.000 0.451 90 A N 2.662 125.468 122.820 -0.023 0.000 1.831 90 A HA -0.148 4.173 4.320 0.003 0.000 0.213 90 A C 2.075 179.655 177.584 -0.006 0.000 1.223 90 A CA 1.709 53.737 52.037 -0.015 0.000 0.604 90 A CB -1.192 17.796 19.000 -0.020 0.000 0.878 90 A HN 0.581 nan 8.150 nan 0.000 0.450 91 N N -0.664 118.031 118.700 -0.009 0.000 2.322 91 N HA -0.271 4.470 4.740 0.003 0.000 0.189 91 N C 1.873 177.388 175.510 0.008 0.000 1.012 91 N CA 1.508 54.557 53.050 -0.002 0.000 0.880 91 N CB -0.065 38.420 38.487 -0.004 0.000 0.967 91 N HN 0.623 nan 8.380 nan 0.000 0.439 92 Q N 1.297 121.102 119.800 0.009 0.000 2.159 92 Q HA 0.071 4.413 4.340 0.003 0.000 0.194 92 Q C 1.860 177.872 176.000 0.021 0.000 0.968 92 Q CA 0.756 56.570 55.803 0.018 0.000 0.837 92 Q CB -0.139 28.608 28.738 0.015 0.000 0.920 92 Q HN -0.058 nan 8.270 nan 0.000 0.485 93 R N 0.215 120.721 120.500 0.010 0.000 2.153 93 R HA -0.183 4.158 4.340 0.003 0.000 0.252 93 R C 1.845 178.159 176.300 0.023 0.000 1.158 93 R CA 1.998 58.103 56.100 0.007 0.000 0.975 93 R CB -0.809 29.489 30.300 -0.002 0.000 0.871 93 R HN 0.419 nan 8.270 nan 0.000 0.450 94 A N -1.208 121.630 122.820 0.031 0.000 1.850 94 A HA 0.014 4.336 4.320 0.003 0.000 0.212 94 A C 2.192 179.832 177.584 0.093 0.000 1.208 94 A CA 1.123 53.192 52.037 0.053 0.000 0.609 94 A CB -0.573 18.445 19.000 0.031 0.000 0.860 94 A HN 0.115 nan 8.150 nan 0.000 0.448 95 V N 0.040 119.999 119.914 0.075 0.000 2.688 95 V HA -0.187 3.934 4.120 0.003 0.000 0.256 95 V C 2.575 178.752 176.094 0.138 0.000 1.084 95 V CA 2.322 64.690 62.300 0.114 0.000 1.103 95 V CB -1.024 30.839 31.823 0.066 0.000 0.688 95 V HN 0.647 nan 8.190 nan 0.000 0.480 96 T N -1.031 113.579 114.554 0.093 0.000 3.085 96 T HA 0.133 4.485 4.350 0.003 0.000 0.263 96 T C 1.534 176.294 174.700 0.099 0.000 1.127 96 T CA 1.166 63.312 62.100 0.077 0.000 1.103 96 T CB -0.004 68.889 68.868 0.041 0.000 0.921 96 T HN 0.545 nan 8.240 nan 0.000 0.510 97 A N -0.792 122.107 122.820 0.133 0.000 2.259 97 A HA 0.238 4.560 4.320 0.003 0.000 0.213 97 A C 1.650 179.392 177.584 0.262 0.000 1.209 97 A CA 0.681 52.831 52.037 0.188 0.000 0.910 97 A CB -0.632 18.436 19.000 0.114 0.000 0.946 97 A HN 0.615 nan 8.150 nan 0.000 0.497 98 H N 0.300 119.446 119.070 0.125 0.000 2.457 98 H HA -0.047 4.510 4.556 0.002 0.000 0.297 98 H C 1.430 176.822 175.328 0.106 0.000 1.092 98 H CA 1.640 57.749 56.048 0.102 0.000 1.309 98 H CB 0.013 29.813 29.762 0.063 0.000 1.382 98 H HN 0.262 nan 8.280 nan 0.000 0.535 99 L N -0.556 120.646 121.223 -0.035 0.000 2.209 99 L HA -0.061 4.280 4.340 0.003 0.000 0.207 99 L C 2.212 179.114 176.870 0.052 0.000 1.094 99 L CA 1.245 56.038 54.840 -0.078 0.000 0.790 99 L CB -1.389 40.672 42.059 0.003 0.000 0.932 99 L HN 0.369 nan 8.230 nan 0.000 0.447 100 F N 2.612 122.575 119.950 0.022 0.000 2.051 100 F HA -0.260 4.269 4.527 0.003 0.000 0.296 100 F C 2.370 178.235 175.800 0.108 0.000 1.122 100 F CA 2.028 60.097 58.000 0.115 0.000 1.201 100 F CB -0.441 38.615 39.000 0.093 0.000 0.978 100 F HN 0.316 nan 8.300 nan 0.000 0.472 101 N N 0.638 119.180 118.700 -0.262 0.000 2.453 101 N HA -0.213 4.528 4.740 0.003 0.000 0.183 101 N C 1.853 177.210 175.510 -0.256 0.000 1.041 101 N CA 0.852 53.667 53.050 -0.392 0.000 0.900 101 N CB -0.747 37.705 38.487 -0.059 0.000 0.961 101 N HN 0.359 nan 8.380 nan 0.000 0.443 102 R N 0.134 120.526 120.500 -0.181 0.000 2.161 102 R HA -0.078 4.264 4.340 0.003 0.000 0.213 102 R C 1.567 177.822 176.300 -0.074 0.000 1.055 102 R CA 0.290 56.299 56.100 -0.152 0.000 0.996 102 R CB -0.562 29.594 30.300 -0.241 0.000 0.901 102 R HN 0.340 nan 8.270 nan 0.000 0.456 103 Y N 1.284 121.450 120.300 -0.223 0.000 2.138 103 Y HA -0.055 4.497 4.550 0.003 0.000 0.286 103 Y C 1.979 177.754 175.900 -0.207 0.000 1.115 103 Y CA 2.138 60.131 58.100 -0.178 0.000 1.105 103 Y CB -0.818 37.558 38.460 -0.139 0.000 1.004 103 Y HN -0.069 nan 8.280 nan 0.000 0.494 104 T N 1.577 115.745 114.554 -0.644 0.000 2.653 104 T HA -0.305 4.047 4.350 0.003 0.000 0.268 104 T C 1.592 176.052 174.700 -0.399 0.000 1.035 104 T CA 2.234 63.909 62.100 -0.707 0.000 1.154 104 T CB -0.565 67.893 68.868 -0.683 0.000 0.862 104 T HN 0.754 nan 8.240 nan 0.000 0.441 105 E N 1.068 121.101 120.200 -0.279 0.000 2.204 105 E HA -0.147 4.204 4.350 0.003 0.000 0.194 105 E C 1.658 178.179 176.600 -0.132 0.000 0.989 105 E CA 1.273 57.569 56.400 -0.173 0.000 0.824 105 E CB -0.142 29.482 29.700 -0.127 0.000 0.756 105 E HN 0.317 nan 8.360 nan 0.000 0.477 106 D N 0.216 120.541 120.400 -0.124 0.000 2.339 106 D HA -0.040 4.602 4.640 0.003 0.000 0.217 106 D C 1.279 177.535 176.300 -0.073 0.000 1.050 106 D CA 0.332 54.292 54.000 -0.067 0.000 0.856 106 D CB 0.413 41.201 40.800 -0.021 0.000 0.922 106 D HN 0.233 nan 8.370 nan 0.000 0.518 107 E N -0.275 119.822 120.200 -0.173 0.000 2.465 107 E HA 0.022 4.374 4.350 0.003 0.000 0.209 107 E C 1.494 177.984 176.600 -0.184 0.000 0.951 107 E CA 0.282 56.555 56.400 -0.212 0.000 0.997 107 E CB 0.150 29.515 29.700 -0.559 0.000 1.025 107 E HN 0.000 nan 8.360 nan 0.000 0.500 108 E N 0.312 120.407 120.200 -0.174 0.000 2.152 108 E HA -0.063 4.288 4.350 0.003 0.000 0.192 108 E C 1.695 178.245 176.600 -0.084 0.000 0.983 108 E CA 0.855 57.177 56.400 -0.130 0.000 0.818 108 E CB 0.039 29.665 29.700 -0.122 0.000 0.758 108 E HN -0.002 nan 8.360 nan 0.000 0.467 109 R N 0.823 121.280 120.500 -0.073 0.000 2.094 109 R HA -0.074 4.268 4.340 0.003 0.000 0.239 109 R C 2.071 178.348 176.300 -0.039 0.000 1.137 109 R CA 1.857 57.928 56.100 -0.047 0.000 0.943 109 R CB -0.340 29.937 30.300 -0.038 0.000 0.850 109 R HN 0.149 nan 8.270 nan 0.000 0.433 110 K N -0.213 120.164 120.400 -0.040 0.000 2.286 110 K HA -0.143 4.178 4.320 0.003 0.000 0.203 110 K C 2.013 178.596 176.600 -0.030 0.000 1.045 110 K CA 1.304 57.574 56.287 -0.027 0.000 0.935 110 K CB -0.048 32.440 32.500 -0.022 0.000 0.737 110 K HN 0.192 nan 8.250 nan 0.000 0.460 111 R N 0.170 120.646 120.500 -0.041 0.000 2.105 111 R HA -0.030 4.312 4.340 0.003 0.000 0.214 111 R C 2.536 178.817 176.300 -0.031 0.000 1.091 111 R CA 1.100 57.177 56.100 -0.037 0.000 1.007 111 R CB -0.362 29.909 30.300 -0.049 0.000 0.912 111 R HN 0.144 nan 8.270 nan 0.000 0.450 112 V N 1.215 121.109 119.914 -0.034 0.000 2.358 112 V HA -0.148 3.974 4.120 0.003 0.000 0.246 112 V C 0.952 177.034 176.094 -0.021 0.000 1.047 112 V CA 1.362 63.646 62.300 -0.027 0.000 1.035 112 V CB -0.757 31.049 31.823 -0.029 0.000 0.658 112 V HN 0.346 nan 8.190 nan 0.000 0.452 113 E N 1.284 121.473 120.200 -0.020 0.000 1.924 113 E HA 0.562 4.913 4.350 0.003 0.000 0.261 113 E C -0.231 176.362 176.600 -0.012 0.000 1.088 113 E CA -0.354 56.037 56.400 -0.015 0.000 0.909 113 E CB 0.256 29.947 29.700 -0.013 0.000 1.112 113 E HN 0.783 nan 8.360 nan 0.000 0.425 114 Q N 0.000 119.793 119.800 -0.011 0.000 2.315 114 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 114 Q CA 0.000 55.797 55.803 -0.009 0.000 1.022 114 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 114 Q HN 0.000 nan 8.270 nan 0.000 0.481