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 2zkr_1_i DATA FIRST_RESID 71 DATA SEQUENCE IEVVPSASAL IIKALKEPPR DRKKQKNIKH SGNITFDEIV NIARQMRHRS DATA SEQUENCE LARELSGTIK EILGTAQSVG CNVD 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 71 I HA 0.000 nan 4.170 nan 0.000 0.000 71 I C 0.000 176.091 176.117 -0.043 0.000 0.000 71 I CA 0.000 61.280 61.300 -0.033 0.000 0.000 71 I CB 0.000 37.982 38.000 -0.030 0.000 0.000 72 E N 1.306 121.466 120.200 -0.066 0.000 2.200 72 E HA 0.616 4.966 4.350 0.000 0.000 0.283 72 E C -0.827 175.738 176.600 -0.059 0.000 1.015 72 E CA -0.938 55.415 56.400 -0.077 0.000 0.819 72 E CB 1.930 31.547 29.700 -0.138 0.000 1.081 72 E HN 0.609 nan 8.360 nan 0.000 0.397 73 V N 0.838 120.729 119.914 -0.038 0.000 2.581 73 V HA 0.627 4.747 4.120 0.000 0.000 0.303 73 V C -0.272 175.813 176.094 -0.015 0.000 1.041 73 V CA -0.865 61.422 62.300 -0.020 0.000 0.907 73 V CB 1.616 33.431 31.823 -0.013 0.000 0.994 73 V HN 0.421 nan 8.190 nan 0.000 0.442 74 V N 4.850 124.763 119.914 -0.002 0.000 2.850 74 V HA 0.716 4.836 4.120 0.000 0.000 0.315 74 V C -2.126 173.970 176.094 0.003 0.000 1.064 74 V CA -1.952 60.350 62.300 0.004 0.000 0.979 74 V CB 1.935 33.770 31.823 0.020 0.000 1.039 74 V HN 1.056 nan 8.190 nan 0.000 0.452 75 P HA 0.294 nan 4.420 nan 0.000 0.272 75 P C -0.591 176.709 177.300 0.001 0.000 1.230 75 P CA -0.035 63.065 63.100 -0.000 0.000 0.788 75 P CB 0.424 32.123 31.700 -0.002 0.000 0.949 76 S N 0.517 116.217 115.700 -0.000 0.000 2.576 76 S HA 0.162 4.632 4.470 0.000 0.000 0.272 76 S C 1.597 176.196 174.600 -0.002 0.000 1.352 76 S CA 0.133 58.334 58.200 0.000 0.000 1.021 76 S CB 0.499 63.699 63.200 0.000 0.000 0.887 76 S HN 0.546 nan 8.310 nan 0.000 0.542 77 A N 2.418 125.236 122.820 -0.003 0.000 1.933 77 A HA -0.087 4.233 4.320 0.000 0.000 0.218 77 A C 2.296 179.876 177.584 -0.007 0.000 1.175 77 A CA 1.911 53.944 52.037 -0.007 0.000 0.628 77 A CB -0.952 18.043 19.000 -0.007 0.000 0.814 77 A HN 0.677 nan 8.150 nan 0.000 0.444 78 S N -0.124 115.574 115.700 -0.004 0.000 2.368 78 S HA -0.046 4.424 4.470 0.000 0.000 0.225 78 S C 2.305 176.903 174.600 -0.003 0.000 1.030 78 S CA 1.192 59.390 58.200 -0.002 0.000 0.999 78 S CB -0.465 62.735 63.200 0.000 0.000 0.844 78 S HN 0.805 nan 8.310 nan 0.000 0.459 79 A N 1.472 124.291 122.820 -0.003 0.000 1.902 79 A HA 0.010 4.330 4.320 0.000 0.000 0.217 79 A C 2.106 179.687 177.584 -0.005 0.000 1.181 79 A CA 1.082 53.117 52.037 -0.002 0.000 0.623 79 A CB -0.702 18.297 19.000 -0.002 0.000 0.818 79 A HN 0.451 nan 8.150 nan 0.000 0.443 80 L N -0.034 121.185 121.223 -0.007 0.000 2.046 80 L HA -0.180 4.160 4.340 0.000 0.000 0.208 80 L C 2.647 179.509 176.870 -0.014 0.000 1.077 80 L CA 1.702 56.536 54.840 -0.011 0.000 0.747 80 L CB -0.761 41.289 42.059 -0.014 0.000 0.896 80 L HN 0.674 nan 8.230 nan 0.000 0.432 81 I N -2.263 118.299 120.570 -0.014 0.000 2.315 81 I HA -0.238 3.932 4.170 0.000 0.000 0.248 81 I C 2.396 178.508 176.117 -0.009 0.000 1.117 81 I CA 1.418 62.709 61.300 -0.015 0.000 1.404 81 I CB -0.411 37.581 38.000 -0.014 0.000 1.071 81 I HN 0.070 nan 8.210 nan 0.000 0.419 82 I N 1.547 122.114 120.570 -0.004 0.000 2.163 82 I HA -0.284 3.886 4.170 0.000 0.000 0.243 82 I C 2.804 178.921 176.117 -0.001 0.000 1.085 82 I CA 1.875 63.175 61.300 0.000 0.000 1.347 82 I CB -0.413 37.587 38.000 0.001 0.000 1.044 82 I HN 0.282 nan 8.210 nan 0.000 0.408 83 K N 1.184 121.582 120.400 -0.004 0.000 2.057 83 K HA -0.159 4.161 4.320 0.000 0.000 0.206 83 K C 2.206 178.802 176.600 -0.005 0.000 1.050 83 K CA 1.402 57.686 56.287 -0.004 0.000 0.935 83 K CB -0.117 32.380 32.500 -0.005 0.000 0.715 83 K HN 0.277 nan 8.250 nan 0.000 0.439 84 A N 1.194 124.008 122.820 -0.010 0.000 1.902 84 A HA -0.154 4.166 4.320 0.000 0.000 0.217 84 A C 2.040 179.620 177.584 -0.007 0.000 1.181 84 A CA 1.430 53.459 52.037 -0.013 0.000 0.623 84 A CB -0.646 18.340 19.000 -0.023 0.000 0.818 84 A HN 0.398 nan 8.150 nan 0.000 0.443 85 L N -1.215 120.006 121.223 -0.004 0.000 2.201 85 L HA -0.003 4.337 4.340 0.000 0.000 0.212 85 L C 0.671 177.546 176.870 0.009 0.000 1.105 85 L CA 1.802 56.644 54.840 0.004 0.000 0.775 85 L CB -0.483 41.581 42.059 0.008 0.000 0.913 85 L HN 0.492 nan 8.230 nan 0.000 0.440 86 K N 0.533 120.937 120.400 0.006 0.000 3.181 86 K HA -0.149 4.171 4.320 0.000 0.000 0.269 86 K C -0.590 176.016 176.600 0.010 0.000 1.097 86 K CA 0.552 56.843 56.287 0.007 0.000 0.783 86 K CB -1.461 31.043 32.500 0.007 0.000 1.267 86 K HN 0.435 nan 8.250 nan 0.000 0.484 87 E N -0.449 119.758 120.200 0.011 0.000 2.266 87 E HA 0.191 4.541 4.350 0.000 0.000 0.268 87 E C -1.858 174.748 176.600 0.010 0.000 0.879 87 E CA -1.906 54.502 56.400 0.013 0.000 0.762 87 E CB 1.892 31.604 29.700 0.020 0.000 1.199 87 E HN -0.102 nan 8.360 nan 0.000 0.422 88 P HA 0.069 nan 4.420 nan 0.000 0.218 88 P C -1.857 175.448 177.300 0.008 0.000 1.152 88 P CA 0.856 63.960 63.100 0.007 0.000 0.826 88 P CB -0.439 31.264 31.700 0.006 0.000 0.790 89 P HA 0.341 nan 4.420 nan 0.000 0.288 89 P C -0.476 176.833 177.300 0.014 0.000 1.300 89 P CA -0.752 62.355 63.100 0.011 0.000 0.910 89 P CB 1.905 33.610 31.700 0.010 0.000 1.256 90 R N -0.208 120.301 120.500 0.014 0.000 2.607 90 R HA 0.517 4.857 4.340 0.000 0.000 0.261 90 R C -0.852 175.459 176.300 0.020 0.000 1.051 90 R CA -0.714 55.397 56.100 0.018 0.000 1.110 90 R CB -0.044 30.265 30.300 0.015 0.000 1.158 90 R HN 0.211 nan 8.270 nan 0.000 0.543 91 D N 0.413 120.828 120.400 0.026 0.000 2.399 91 D HA 0.025 4.665 4.640 0.000 0.000 0.241 91 D C 0.991 177.302 176.300 0.018 0.000 1.133 91 D CA -0.100 53.915 54.000 0.025 0.000 0.890 91 D CB 0.958 41.779 40.800 0.034 0.000 1.201 91 D HN 0.535 nan 8.370 nan 0.000 0.432 92 R N 1.420 121.928 120.500 0.013 0.000 2.073 92 R HA -0.081 4.259 4.340 0.000 0.000 0.234 92 R C 0.147 176.453 176.300 0.011 0.000 1.134 92 R CA 1.219 57.325 56.100 0.010 0.000 0.952 92 R CB 0.200 30.504 30.300 0.007 0.000 0.850 92 R HN 0.298 nan 8.270 nan 0.000 0.433 93 K N 0.432 120.840 120.400 0.013 0.000 2.502 93 K HA 0.088 4.408 4.320 0.000 0.000 0.254 93 K C 0.513 177.125 176.600 0.019 0.000 0.947 93 K CA -0.693 55.602 56.287 0.014 0.000 0.834 93 K CB 1.274 33.781 32.500 0.011 0.000 1.112 93 K HN -0.106 nan 8.250 nan 0.000 0.427 94 K N 4.564 124.977 120.400 0.022 0.000 2.026 94 K HA -0.233 4.087 4.320 0.000 0.000 0.208 94 K C 1.269 177.889 176.600 0.034 0.000 1.048 94 K CA 1.584 57.889 56.287 0.030 0.000 0.929 94 K CB -0.290 32.226 32.500 0.027 0.000 0.713 94 K HN 0.784 nan 8.250 nan 0.000 0.439 95 Q N 0.920 120.735 119.800 0.026 0.000 2.083 95 Q HA -0.091 4.249 4.340 0.000 0.000 0.198 95 Q C 2.060 178.074 176.000 0.023 0.000 0.969 95 Q CA 1.113 56.931 55.803 0.026 0.000 0.838 95 Q CB -0.381 28.368 28.738 0.019 0.000 0.900 95 Q HN 0.162 nan 8.270 nan 0.000 0.436 96 K N 1.665 122.075 120.400 0.017 0.000 2.057 96 K HA -0.038 4.282 4.320 0.000 0.000 0.207 96 K C 0.402 177.008 176.600 0.010 0.000 1.049 96 K CA 0.729 57.023 56.287 0.011 0.000 0.931 96 K CB -0.304 32.200 32.500 0.008 0.000 0.714 96 K HN 0.300 nan 8.250 nan 0.000 0.440 97 N N 2.159 120.868 118.700 0.015 0.000 2.895 97 N HA 0.018 4.758 4.740 0.000 0.000 0.277 97 N C 0.971 176.493 175.510 0.021 0.000 1.185 97 N CA -0.017 53.039 53.050 0.010 0.000 1.106 97 N CB 0.256 38.752 38.487 0.015 0.000 1.422 97 N HN 0.199 nan 8.380 nan 0.000 0.521 98 I N 0.429 121.005 120.570 0.010 0.000 2.286 98 I HA -0.209 3.961 4.170 0.000 0.000 0.248 98 I C 1.299 177.400 176.117 -0.026 0.000 1.115 98 I CA 1.053 62.366 61.300 0.022 0.000 1.392 98 I CB -0.000 38.006 38.000 0.010 0.000 1.065 98 I HN 0.119 nan 8.210 nan 0.000 0.418 99 K N 2.200 122.546 120.400 -0.090 0.000 2.095 99 K HA -0.001 4.319 4.320 0.000 0.000 0.258 99 K C -0.144 176.328 176.600 -0.212 0.000 1.120 99 K CA -0.010 56.144 56.287 -0.223 0.000 1.026 99 K CB -0.695 31.716 32.500 -0.147 0.000 1.256 99 K HN 0.310 nan 8.250 nan 0.000 0.360 100 H N -0.364 118.710 119.070 0.006 0.000 2.929 100 H HA 0.059 4.615 4.556 0.000 0.000 0.358 100 H C 0.845 176.177 175.328 0.006 0.000 1.111 100 H CA 0.006 56.058 56.048 0.007 0.000 1.409 100 H CB 0.662 30.429 29.762 0.009 0.000 1.373 100 H HN 0.337 nan 8.280 nan 0.000 0.610 101 S N 1.124 116.917 115.700 0.156 0.000 2.447 101 S HA 0.113 4.583 4.470 0.000 0.000 0.233 101 S C 0.938 175.637 174.600 0.164 0.000 1.006 101 S CA 0.896 59.156 58.200 0.101 0.000 0.957 101 S CB -0.122 63.118 63.200 0.066 0.000 0.773 101 S HN 1.048 nan 8.310 nan 0.000 0.507 102 G N 0.531 109.504 108.800 0.288 0.000 2.703 102 G HA2 0.533 4.493 3.960 0.000 0.000 0.294 102 G HA3 0.533 4.493 3.960 0.000 0.000 0.294 102 G C -1.660 173.291 174.900 0.085 0.000 1.451 102 G CA -0.813 44.418 45.100 0.219 0.000 0.869 102 G HN 0.131 nan 8.290 nan 0.000 0.516 103 N N 0.400 119.114 118.700 0.022 0.000 2.399 103 N HA 0.619 5.359 4.740 0.000 0.000 0.280 103 N C -0.452 175.023 175.510 -0.059 0.000 1.008 103 N CA -0.683 52.265 53.050 -0.169 0.000 0.894 103 N CB 1.052 39.522 38.487 -0.030 0.000 1.273 103 N HN 0.282 nan 8.380 nan 0.000 0.486 104 I N 1.193 121.718 120.570 -0.075 0.000 2.846 104 I HA 0.349 4.519 4.170 0.000 0.000 0.307 104 I C 0.905 177.013 176.117 -0.014 0.000 1.053 104 I CA -0.603 60.678 61.300 -0.032 0.000 1.050 104 I CB 1.630 39.609 38.000 -0.034 0.000 1.239 104 I HN 0.456 nan 8.210 nan 0.000 0.439 105 T N 1.637 116.195 114.554 0.007 0.000 2.847 105 T HA 0.197 4.547 4.350 0.000 0.000 0.279 105 T C 0.891 175.629 174.700 0.064 0.000 0.984 105 T CA -0.067 62.061 62.100 0.047 0.000 0.988 105 T CB 0.451 69.349 68.868 0.050 0.000 1.040 105 T HN 0.388 nan 8.240 nan 0.000 0.528 106 F N 1.526 121.463 119.950 -0.022 0.000 2.186 106 F HA -0.008 4.519 4.527 0.000 0.000 0.299 106 F C 2.021 177.812 175.800 -0.015 0.000 1.090 106 F CA 1.646 59.634 58.000 -0.019 0.000 1.307 106 F CB -0.181 38.809 39.000 -0.017 0.000 1.019 106 F HN 0.613 nan 8.300 nan 0.000 0.489 107 D N 0.525 120.923 120.400 -0.002 0.000 2.149 107 D HA -0.195 4.445 4.640 0.000 0.000 0.198 107 D C 2.078 178.272 176.300 -0.176 0.000 0.990 107 D CA 1.640 55.589 54.000 -0.086 0.000 0.839 107 D CB -0.318 40.489 40.800 0.011 0.000 0.948 107 D HN 0.524 nan 8.370 nan 0.000 0.460 108 E N 0.404 120.527 120.200 -0.127 0.000 2.072 108 E HA -0.099 4.251 4.350 0.000 0.000 0.191 108 E C 2.337 178.831 176.600 -0.177 0.000 0.985 108 E CA 0.177 56.507 56.400 -0.117 0.000 0.801 108 E CB -0.030 29.629 29.700 -0.068 0.000 0.750 108 E HN 0.254 nan 8.360 nan 0.000 0.452 109 I N 0.878 121.300 120.570 -0.247 0.000 2.361 109 I HA -0.251 3.919 4.170 0.000 0.000 0.251 109 I C 2.050 177.962 176.117 -0.342 0.000 1.133 109 I CA 0.808 61.952 61.300 -0.261 0.000 1.413 109 I CB 0.155 38.008 38.000 -0.245 0.000 1.073 109 I HN -0.049 nan 8.210 nan 0.000 0.424 110 V N 1.377 120.966 119.914 -0.541 0.000 2.343 110 V HA -0.315 3.805 4.120 0.000 0.000 0.247 110 V C 1.969 177.931 176.094 -0.220 0.000 1.051 110 V CA 2.550 64.587 62.300 -0.439 0.000 1.036 110 V CB -1.145 30.401 31.823 -0.461 0.000 0.654 110 V HN 0.525 nan 8.190 nan 0.000 0.451 111 N N 0.113 118.708 118.700 -0.176 0.000 2.120 111 N HA -0.146 4.594 4.740 0.000 0.000 0.188 111 N C 1.788 177.247 175.510 -0.084 0.000 1.024 111 N CA 1.237 54.225 53.050 -0.103 0.000 0.852 111 N CB -0.123 38.317 38.487 -0.078 0.000 1.003 111 N HN 0.321 nan 8.380 nan 0.000 0.424 112 I N 1.577 122.090 120.570 -0.094 0.000 2.226 112 I HA -0.185 3.985 4.170 0.000 0.000 0.245 112 I C 2.557 178.637 176.117 -0.061 0.000 1.100 112 I CA 0.853 62.113 61.300 -0.066 0.000 1.374 112 I CB -1.521 36.439 38.000 -0.067 0.000 1.057 112 I HN 0.097 nan 8.210 nan 0.000 0.413 113 A N 0.600 123.368 122.820 -0.085 0.000 1.933 113 A HA -0.234 4.086 4.320 0.000 0.000 0.218 113 A C 2.553 180.102 177.584 -0.059 0.000 1.175 113 A CA 1.686 53.681 52.037 -0.071 0.000 0.628 113 A CB -0.647 18.299 19.000 -0.089 0.000 0.814 113 A HN 0.355 nan 8.150 nan 0.000 0.444 114 R N -0.936 119.525 120.500 -0.064 0.000 2.066 114 R HA -0.121 4.219 4.340 0.000 0.000 0.232 114 R C 2.343 178.623 176.300 -0.034 0.000 1.131 114 R CA 1.463 57.530 56.100 -0.055 0.000 0.955 114 R CB -0.223 30.048 30.300 -0.050 0.000 0.851 114 R HN 0.537 nan 8.270 nan 0.000 0.432 115 Q N 0.094 119.886 119.800 -0.014 0.000 2.079 115 Q HA -0.201 4.139 4.340 0.000 0.000 0.200 115 Q C 2.006 178.035 176.000 0.048 0.000 0.974 115 Q CA 1.498 57.316 55.803 0.024 0.000 0.840 115 Q CB -0.145 28.600 28.738 0.012 0.000 0.898 115 Q HN 0.412 nan 8.270 nan 0.000 0.430 116 M N 0.493 120.102 119.600 0.016 0.000 2.476 116 M HA -0.119 4.361 4.480 0.000 0.000 0.262 116 M C 2.085 178.398 176.300 0.022 0.000 1.079 116 M CA 0.773 56.085 55.300 0.021 0.000 1.104 116 M CB -0.008 32.591 32.600 -0.001 0.000 1.409 116 M HN 0.014 nan 8.290 nan 0.000 0.467 117 R N -0.518 119.972 120.500 -0.016 0.000 2.117 117 R HA -0.218 4.122 4.340 0.000 0.000 0.243 117 R C 1.915 178.173 176.300 -0.070 0.000 1.143 117 R CA 1.947 58.005 56.100 -0.070 0.000 0.968 117 R CB -0.466 29.749 30.300 -0.143 0.000 0.863 117 R HN 0.557 nan 8.270 nan 0.000 0.444 118 H N -0.055 119.009 119.070 -0.010 0.000 2.352 118 H HA -0.095 4.461 4.556 0.000 0.000 0.299 118 H C 2.158 177.482 175.328 -0.006 0.000 1.097 118 H CA 1.747 57.790 56.048 -0.007 0.000 1.311 118 H CB -0.029 29.729 29.762 -0.007 0.000 1.377 118 H HN 0.281 nan 8.280 nan 0.000 0.504 119 R N 0.601 121.175 120.500 0.122 0.000 2.148 119 R HA -0.010 4.330 4.340 0.000 0.000 0.227 119 R C 1.323 177.643 176.300 0.034 0.000 1.103 119 R CA 0.126 56.264 56.100 0.063 0.000 0.983 119 R CB 0.016 30.342 30.300 0.043 0.000 0.874 119 R HN -0.026 nan 8.270 nan 0.000 0.451 120 S N 0.414 116.126 115.700 0.020 0.000 2.580 120 S HA 0.056 4.526 4.470 0.000 0.000 0.274 120 S C 0.987 175.587 174.600 0.001 0.000 1.329 120 S CA -0.587 57.616 58.200 0.004 0.000 1.036 120 S CB 1.074 64.269 63.200 -0.008 0.000 0.919 120 S HN 0.152 nan 8.310 nan 0.000 0.515 121 L N 5.137 126.360 121.223 0.001 0.000 2.240 121 L HA 0.359 4.699 4.340 0.000 0.000 0.211 121 L C 1.316 178.184 176.870 -0.004 0.000 1.106 121 L CA 1.401 56.242 54.840 0.000 0.000 0.793 121 L CB -1.206 40.854 42.059 0.002 0.000 0.927 121 L HN 0.803 nan 8.230 nan 0.000 0.446 122 A N -0.099 122.717 122.820 -0.007 0.000 2.586 122 A HA -0.023 4.297 4.320 0.000 0.000 0.231 122 A C 1.361 178.939 177.584 -0.010 0.000 1.055 122 A CA 0.123 52.156 52.037 -0.007 0.000 0.756 122 A CB 0.091 19.087 19.000 -0.008 0.000 0.988 122 A HN 0.397 nan 8.150 nan 0.000 0.509 123 R N 0.744 121.240 120.500 -0.006 0.000 2.073 123 R HA 0.001 4.341 4.340 0.000 0.000 0.229 123 R C 0.364 176.658 176.300 -0.010 0.000 1.120 123 R CA 1.419 57.515 56.100 -0.007 0.000 0.967 123 R CB -0.170 30.128 30.300 -0.003 0.000 0.862 123 R HN 0.898 nan 8.270 nan 0.000 0.436 124 E N -1.053 119.143 120.200 -0.006 0.000 2.456 124 E HA 0.118 4.468 4.350 0.000 0.000 0.276 124 E C 0.485 177.082 176.600 -0.004 0.000 0.981 124 E CA -0.664 55.732 56.400 -0.006 0.000 0.814 124 E CB 1.381 31.082 29.700 0.002 0.000 1.382 124 E HN -0.179 nan 8.360 nan 0.000 0.459 125 L N 1.112 122.334 121.223 -0.002 0.000 2.046 125 L HA -0.120 4.220 4.340 0.000 0.000 0.208 125 L C 2.010 178.894 176.870 0.025 0.000 1.077 125 L CA 2.279 57.118 54.840 -0.001 0.000 0.747 125 L CB -0.742 41.316 42.059 -0.001 0.000 0.896 125 L HN 0.591 nan 8.230 nan 0.000 0.432 126 S N -0.175 115.554 115.700 0.048 0.000 2.382 126 S HA -0.120 4.350 4.470 0.000 0.000 0.228 126 S C 2.007 176.641 174.600 0.057 0.000 1.027 126 S CA 1.312 59.560 58.200 0.081 0.000 0.991 126 S CB -0.456 62.786 63.200 0.069 0.000 0.823 126 S HN 0.650 nan 8.310 nan 0.000 0.469 127 G N -0.279 108.539 108.800 0.031 0.000 2.402 127 G HA2 -0.173 3.787 3.960 0.000 0.000 0.216 127 G HA3 -0.173 3.787 3.960 0.000 0.000 0.216 127 G C 1.536 176.445 174.900 0.016 0.000 1.162 127 G CA 1.450 46.562 45.100 0.021 0.000 0.777 127 G HN 0.561 nan 8.290 nan 0.000 0.539 128 T N 0.567 115.124 114.554 0.006 0.000 2.821 128 T HA -0.021 4.329 4.350 0.000 0.000 0.267 128 T C 2.448 177.145 174.700 -0.005 0.000 1.046 128 T CA 0.995 63.091 62.100 -0.006 0.000 1.139 128 T CB -0.251 68.605 68.868 -0.021 0.000 0.871 128 T HN 0.277 nan 8.240 nan 0.000 0.454 129 I N 0.490 121.063 120.570 0.005 0.000 2.286 129 I HA -0.173 3.997 4.170 0.000 0.000 0.248 129 I C 2.582 178.721 176.117 0.037 0.000 1.115 129 I CA 1.394 62.698 61.300 0.007 0.000 1.392 129 I CB -0.269 37.771 38.000 0.068 0.000 1.065 129 I HN 0.249 nan 8.210 nan 0.000 0.418 130 K N 0.822 121.250 120.400 0.047 0.000 2.063 130 K HA -0.215 4.105 4.320 0.000 0.000 0.208 130 K C 1.999 178.613 176.600 0.025 0.000 1.048 130 K CA 1.633 57.945 56.287 0.042 0.000 0.928 130 K CB -0.202 32.318 32.500 0.033 0.000 0.713 130 K HN 0.385 nan 8.250 nan 0.000 0.442 131 E N 0.526 120.734 120.200 0.014 0.000 2.077 131 E HA -0.158 4.192 4.350 0.000 0.000 0.193 131 E C 2.028 178.630 176.600 0.003 0.000 0.989 131 E CA 0.851 57.255 56.400 0.007 0.000 0.800 131 E CB -0.026 29.676 29.700 0.002 0.000 0.746 131 E HN 0.187 nan 8.360 nan 0.000 0.452 132 I N 1.112 121.680 120.570 -0.003 0.000 2.226 132 I HA -0.244 3.926 4.170 0.000 0.000 0.245 132 I C 2.396 178.510 176.117 -0.006 0.000 1.100 132 I CA 1.285 62.577 61.300 -0.013 0.000 1.374 132 I CB -0.955 37.025 38.000 -0.034 0.000 1.057 132 I HN 0.184 nan 8.210 nan 0.000 0.413 133 L N 0.423 121.652 121.223 0.009 0.000 2.083 133 L HA -0.131 4.209 4.340 0.000 0.000 0.209 133 L C 2.654 179.532 176.870 0.013 0.000 1.083 133 L CA 1.425 56.277 54.840 0.020 0.000 0.752 133 L CB -1.032 41.055 42.059 0.047 0.000 0.899 133 L HN 0.286 nan 8.230 nan 0.000 0.433 134 G N -0.841 107.967 108.800 0.013 0.000 2.418 134 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 134 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 134 G C 1.568 176.472 174.900 0.007 0.000 1.158 134 G CA 1.278 46.384 45.100 0.010 0.000 0.771 134 G HN 0.285 nan 8.290 nan 0.000 0.545 135 T N 1.575 116.132 114.554 0.004 0.000 2.821 135 T HA 0.064 4.414 4.350 0.000 0.000 0.267 135 T C 2.792 177.493 174.700 0.002 0.000 1.046 135 T CA 1.319 63.420 62.100 0.002 0.000 1.139 135 T CB -0.287 68.581 68.868 -0.001 0.000 0.871 135 T HN 0.368 nan 8.240 nan 0.000 0.454 136 A N 1.518 124.337 122.820 -0.001 0.000 1.933 136 A HA -0.135 4.185 4.320 0.000 0.000 0.218 136 A C 2.382 179.967 177.584 0.002 0.000 1.175 136 A CA 1.077 53.112 52.037 -0.003 0.000 0.628 136 A CB -0.421 18.573 19.000 -0.010 0.000 0.814 136 A HN 0.331 nan 8.150 nan 0.000 0.444 137 Q N 0.437 120.240 119.800 0.006 0.000 2.084 137 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 137 Q C 2.535 178.543 176.000 0.014 0.000 0.978 137 Q CA 1.955 57.764 55.803 0.010 0.000 0.844 137 Q CB -0.826 27.919 28.738 0.011 0.000 0.898 137 Q HN 0.847 nan 8.270 nan 0.000 0.426 138 S N 0.078 115.785 115.700 0.011 0.000 2.368 138 S HA -0.080 4.390 4.470 0.000 0.000 0.224 138 S C 2.138 176.746 174.600 0.015 0.000 1.029 138 S CA 1.276 59.483 58.200 0.012 0.000 0.988 138 S CB -0.639 62.567 63.200 0.009 0.000 0.838 138 S HN 0.127 nan 8.310 nan 0.000 0.462 139 V N 1.600 121.523 119.914 0.014 0.000 2.667 139 V HA 0.215 4.335 4.120 0.000 0.000 0.252 139 V C 1.985 178.096 176.094 0.028 0.000 1.065 139 V CA 1.062 63.373 62.300 0.017 0.000 1.083 139 V CB -1.426 30.404 31.823 0.013 0.000 0.692 139 V HN 0.881 nan 8.190 nan 0.000 0.468 140 G N -0.986 107.834 108.800 0.033 0.000 2.141 140 G HA2 -0.215 3.745 3.960 0.000 0.000 0.195 140 G HA3 -0.215 3.745 3.960 0.000 0.000 0.195 140 G C -0.018 174.926 174.900 0.072 0.000 1.012 140 G CA -0.157 44.979 45.100 0.060 0.000 0.696 140 G HN 0.472 nan 8.290 nan 0.000 0.508 141 C N 0.707 120.018 119.300 0.018 0.000 2.365 141 C HA 0.723 5.183 4.460 0.000 0.000 0.351 141 C C 0.567 175.489 174.990 -0.114 0.000 1.240 141 C CA -0.973 58.025 59.018 -0.033 0.000 2.062 141 C CB 1.190 28.913 27.740 -0.029 0.000 2.387 141 C HN 0.585 nan 8.230 nan 0.000 0.537 142 N N 1.287 119.794 118.700 -0.321 0.000 2.362 142 N HA 0.572 5.312 4.740 0.000 0.000 0.298 142 N C -1.428 173.944 175.510 -0.229 0.000 1.048 142 N CA -0.096 52.745 53.050 -0.348 0.000 0.858 142 N CB 1.882 39.943 38.487 -0.710 0.000 1.218 142 N HN 0.520 nan 8.380 nan 0.000 0.488 143 V N 2.432 122.285 119.914 -0.102 0.000 2.715 143 V HA 0.386 4.506 4.120 0.000 0.000 0.310 143 V C -0.388 175.706 176.094 -0.001 0.000 1.054 143 V CA -0.682 61.600 62.300 -0.029 0.000 0.928 143 V CB 1.782 33.628 31.823 0.039 0.000 1.007 143 V HN 0.688 nan 8.190 nan 0.000 0.437 144 D N 0.000 120.418 120.400 0.029 0.000 0.000 144 D HA 0.000 4.640 4.640 0.000 0.000 0.000 144 D CA 0.000 54.018 54.000 0.030 0.000 0.000 144 D CB 0.000 40.822 40.800 0.036 0.000 0.000 144 D HN 0.000 nan 8.370 nan 0.000 0.000