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 2guz_1_K DATA FIRST_RESID 98 DATA SEQUENCE GFLKGGFDPK MNSKEALQIL NLTENTLTKK KLKEVHRKIM LANHPDKGGS DATA SEQUENCE PFLATKINEA KDFLEKRGIS K 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 98 G HA2 0.000 nan 3.960 nan 0.000 0.000 98 G HA3 0.000 3.960 3.960 0.001 0.000 0.000 98 G C 0.000 174.680 174.900 -0.367 0.000 0.000 98 G CA 0.000 44.901 45.100 -0.331 0.000 0.000 99 F N 0.781 120.718 119.950 -0.022 0.000 2.382 99 F HA 0.541 5.068 4.527 0.000 0.000 0.331 99 F C 1.250 177.029 175.800 -0.036 0.000 1.121 99 F CA -0.634 57.348 58.000 -0.029 0.000 1.183 99 F CB 0.932 39.914 39.000 -0.030 0.000 1.207 99 F HN 0.136 nan 8.300 nan 0.000 0.555 100 L N 3.095 124.409 121.223 0.152 0.000 2.499 100 L HA 0.054 4.394 4.340 0.001 0.000 0.281 100 L C 0.335 177.229 176.870 0.040 0.000 1.234 100 L CA -0.131 54.740 54.840 0.051 0.000 0.839 100 L CB 0.124 42.187 42.059 0.007 0.000 1.104 100 L HN 0.501 nan 8.230 nan 0.000 0.500 101 K N 1.625 122.030 120.400 0.009 0.000 2.087 101 K HA 0.661 4.981 4.320 0.001 0.000 0.255 101 K C 0.237 176.820 176.600 -0.029 0.000 0.988 101 K CA 0.058 56.345 56.287 -0.000 0.000 0.915 101 K CB 1.503 34.004 32.500 0.001 0.000 1.043 101 K HN 0.826 nan 8.250 nan 0.000 0.457 102 G N 0.119 108.900 108.800 -0.032 0.000 2.712 102 G HA2 -0.095 3.865 3.960 0.001 0.000 0.683 102 G HA3 -0.095 3.865 3.960 0.001 0.000 0.683 102 G C 0.060 174.915 174.900 -0.074 0.000 1.320 102 G CA -0.560 44.517 45.100 -0.038 0.000 0.847 102 G HN 0.776 nan 8.290 nan 0.000 0.553 103 G N -1.248 107.525 108.800 -0.046 0.000 2.574 103 G HA2 0.701 4.661 3.960 0.001 0.000 0.248 103 G HA3 0.701 4.661 3.960 0.001 0.000 0.248 103 G C -0.016 174.810 174.900 -0.122 0.000 1.422 103 G CA -0.711 44.351 45.100 -0.062 0.000 1.051 103 G HN 0.714 nan 8.290 nan 0.000 0.560 104 F N 0.180 120.170 119.950 0.067 0.000 2.406 104 F HA 0.219 4.746 4.527 0.000 0.000 0.327 104 F C 0.877 176.693 175.800 0.025 0.000 1.153 104 F CA -0.265 57.755 58.000 0.034 0.000 1.218 104 F CB 0.594 39.618 39.000 0.040 0.000 1.215 104 F HN 0.150 nan 8.300 nan 0.000 0.570 105 D N 2.345 122.864 120.400 0.198 0.000 2.382 105 D HA 0.076 4.717 4.640 0.001 0.000 0.240 105 D C -1.275 175.087 176.300 0.104 0.000 1.146 105 D CA -1.075 52.984 54.000 0.098 0.000 0.897 105 D CB 0.578 41.401 40.800 0.039 0.000 1.197 105 D HN 0.213 nan 8.370 nan 0.000 0.432 106 P HA -0.112 nan 4.420 nan 0.000 0.216 106 P C -0.251 177.077 177.300 0.047 0.000 1.150 106 P CA 1.509 64.645 63.100 0.060 0.000 0.843 106 P CB 0.369 32.093 31.700 0.041 0.000 0.787 107 K N -1.668 118.747 120.400 0.025 0.000 2.427 107 K HA 0.397 4.718 4.320 0.001 0.000 0.252 107 K C -0.549 176.020 176.600 -0.051 0.000 0.931 107 K CA -1.080 55.209 56.287 0.004 0.000 0.793 107 K CB 1.510 34.020 32.500 0.017 0.000 1.211 107 K HN -0.191 nan 8.250 nan 0.000 0.426 108 M N 2.903 122.451 119.600 -0.088 0.000 2.252 108 M HA 0.083 4.564 4.480 0.001 0.000 0.329 108 M C -0.701 175.265 176.300 -0.558 0.000 1.101 108 M CA 0.696 55.850 55.300 -0.242 0.000 1.117 108 M CB -0.205 32.291 32.600 -0.173 0.000 1.563 108 M HN 0.746 nan 8.290 nan 0.000 0.445 109 N N 0.231 118.445 118.700 -0.810 0.000 2.825 109 N HA 0.393 5.133 4.740 0.001 0.000 0.253 109 N C -0.150 174.828 175.510 -0.886 0.000 1.426 109 N CA -0.322 52.131 53.050 -0.993 0.000 0.851 109 N CB 0.697 38.979 38.487 -0.342 0.000 1.470 109 N HN 0.526 nan 8.380 nan 0.000 0.517 110 S N 0.079 115.524 115.700 -0.426 0.000 2.359 110 S HA -0.253 4.217 4.470 0.001 0.000 0.224 110 S C 1.479 176.061 174.600 -0.031 0.000 1.035 110 S CA 1.450 59.670 58.200 0.035 0.000 1.018 110 S CB -0.402 62.957 63.200 0.266 0.000 0.876 110 S HN 0.595 nan 8.310 nan 0.000 0.448 111 K N 0.652 121.019 120.400 -0.055 0.000 2.026 111 K HA -0.113 4.207 4.320 0.001 0.000 0.208 111 K C 2.425 178.998 176.600 -0.046 0.000 1.048 111 K CA 1.616 57.884 56.287 -0.032 0.000 0.929 111 K CB -0.342 32.142 32.500 -0.026 0.000 0.713 111 K HN 0.642 nan 8.250 nan 0.000 0.439 112 E N -0.197 119.951 120.200 -0.087 0.000 2.110 112 E HA -0.178 4.173 4.350 0.001 0.000 0.193 112 E C 1.730 178.310 176.600 -0.034 0.000 0.988 112 E CA 0.932 57.299 56.400 -0.055 0.000 0.804 112 E CB -0.037 29.628 29.700 -0.059 0.000 0.745 112 E HN 0.398 nan 8.360 nan 0.000 0.458 113 A N 1.007 123.780 122.820 -0.080 0.000 1.873 113 A HA -0.137 4.183 4.320 0.001 0.000 0.215 113 A C 2.183 179.785 177.584 0.031 0.000 1.186 113 A CA 1.009 53.038 52.037 -0.014 0.000 0.616 113 A CB -0.651 18.356 19.000 0.011 0.000 0.823 113 A HN 0.281 nan 8.150 nan 0.000 0.442 114 L N -0.723 120.518 121.223 0.030 0.000 2.083 114 L HA -0.259 4.081 4.340 0.001 0.000 0.209 114 L C 2.935 179.823 176.870 0.030 0.000 1.083 114 L CA 1.497 56.360 54.840 0.038 0.000 0.752 114 L CB -0.587 41.494 42.059 0.037 0.000 0.899 114 L HN 0.503 nan 8.230 nan 0.000 0.433 115 Q N -0.004 119.807 119.800 0.019 0.000 2.020 115 Q HA -0.219 4.121 4.340 0.001 0.000 0.202 115 Q C 2.378 178.395 176.000 0.028 0.000 0.982 115 Q CA 1.637 57.450 55.803 0.017 0.000 0.838 115 Q CB -0.190 28.551 28.738 0.004 0.000 0.899 115 Q HN 0.513 nan 8.270 nan 0.000 0.423 116 I N 0.716 121.312 120.570 0.042 0.000 2.151 116 I HA -0.310 3.861 4.170 0.001 0.000 0.243 116 I C 1.905 178.053 176.117 0.051 0.000 1.080 116 I CA 1.291 62.630 61.300 0.065 0.000 1.339 116 I CB -0.149 37.907 38.000 0.094 0.000 1.039 116 I HN 0.209 nan 8.210 nan 0.000 0.409 117 L N -0.109 121.145 121.223 0.050 0.000 2.591 117 L HA 0.062 4.403 4.340 0.001 0.000 0.228 117 L C 0.742 177.636 176.870 0.040 0.000 1.133 117 L CA 0.160 55.030 54.840 0.051 0.000 0.880 117 L CB -0.626 41.475 42.059 0.068 0.000 1.033 117 L HN 0.433 nan 8.230 nan 0.000 0.450 118 N N 0.874 119.594 118.700 0.034 0.000 2.756 118 N HA -0.199 4.541 4.740 0.001 0.000 0.248 118 N C 0.155 175.682 175.510 0.028 0.000 1.062 118 N CA -0.042 53.024 53.050 0.028 0.000 0.696 118 N CB -0.662 37.840 38.487 0.025 0.000 0.946 118 N HN 0.364 nan 8.380 nan 0.000 0.548 119 L N 0.750 121.991 121.223 0.031 0.000 3.066 119 L HA 0.125 4.465 4.340 0.001 0.000 0.265 119 L C 1.919 178.805 176.870 0.026 0.000 1.232 119 L CA 0.083 54.942 54.840 0.031 0.000 1.031 119 L CB 0.248 42.331 42.059 0.039 0.000 1.379 119 L HN 0.287 nan 8.230 nan 0.000 0.563 120 T N -0.604 113.963 114.554 0.022 0.000 2.531 120 T HA -0.307 4.043 4.350 0.001 0.000 0.261 120 T C 0.910 175.619 174.700 0.016 0.000 1.141 120 T CA 1.658 63.769 62.100 0.017 0.000 1.176 120 T CB -0.203 68.672 68.868 0.013 0.000 0.863 120 T HN 0.318 nan 8.240 nan 0.000 0.424 121 E N 1.285 121.494 120.200 0.014 0.000 3.646 121 E HA 0.332 4.683 4.350 0.001 0.000 0.211 121 E C -0.783 175.825 176.600 0.013 0.000 1.034 121 E CA -0.308 56.100 56.400 0.012 0.000 1.341 121 E CB 0.326 30.031 29.700 0.009 0.000 1.202 121 E HN 0.320 nan 8.360 nan 0.000 0.447 122 N N 0.390 119.099 118.700 0.016 0.000 2.314 122 N HA 0.241 4.982 4.740 0.001 0.000 0.304 122 N C -0.714 174.806 175.510 0.017 0.000 1.073 122 N CA -0.461 52.599 53.050 0.017 0.000 0.822 122 N CB 1.954 40.453 38.487 0.020 0.000 1.280 122 N HN -0.062 nan 8.380 nan 0.000 0.489 123 T N 1.945 116.508 114.554 0.015 0.000 2.754 123 T HA 0.033 4.383 4.350 0.001 0.000 0.282 123 T C 0.711 175.421 174.700 0.016 0.000 0.923 123 T CA -0.070 62.039 62.100 0.014 0.000 1.164 123 T CB -0.083 68.792 68.868 0.011 0.000 0.873 123 T HN 0.174 nan 8.240 nan 0.000 0.537 124 L N 6.584 127.817 121.223 0.018 0.000 2.401 124 L HA 0.227 4.567 4.340 0.001 0.000 0.283 124 L C 0.666 177.546 176.870 0.016 0.000 1.151 124 L CA -0.036 54.816 54.840 0.021 0.000 0.942 124 L CB -0.599 41.475 42.059 0.026 0.000 1.283 124 L HN 0.737 nan 8.230 nan 0.000 0.442 125 T N 0.112 114.675 114.554 0.015 0.000 2.940 125 T HA 0.332 4.683 4.350 0.001 0.000 0.288 125 T C 1.062 175.769 174.700 0.010 0.000 1.033 125 T CA -0.832 61.275 62.100 0.011 0.000 1.033 125 T CB 2.072 70.946 68.868 0.010 0.000 1.079 125 T HN 0.500 nan 8.240 nan 0.000 0.496 126 K N 0.391 120.794 120.400 0.004 0.000 2.074 126 K HA -0.170 4.151 4.320 0.001 0.000 0.209 126 K C 2.259 178.863 176.600 0.007 0.000 1.048 126 K CA 1.638 57.925 56.287 0.001 0.000 0.926 126 K CB -0.161 32.336 32.500 -0.004 0.000 0.713 126 K HN 0.639 nan 8.250 nan 0.000 0.444 127 K N 1.274 121.679 120.400 0.009 0.000 2.026 127 K HA -0.233 4.088 4.320 0.001 0.000 0.208 127 K C 2.156 178.768 176.600 0.020 0.000 1.048 127 K CA 1.615 57.910 56.287 0.013 0.000 0.929 127 K CB 0.005 32.512 32.500 0.012 0.000 0.713 127 K HN -0.146 nan 8.250 nan 0.000 0.439 128 K N 1.181 121.594 120.400 0.021 0.000 2.002 128 K HA -0.155 4.166 4.320 0.001 0.000 0.209 128 K C 2.034 178.656 176.600 0.037 0.000 1.048 128 K CA 1.231 57.534 56.287 0.026 0.000 0.930 128 K CB -0.681 31.834 32.500 0.024 0.000 0.714 128 K HN 0.155 nan 8.250 nan 0.000 0.438 129 L N 1.510 122.753 121.223 0.035 0.000 2.043 129 L HA -0.196 4.144 4.340 0.001 0.000 0.212 129 L C 2.144 179.051 176.870 0.062 0.000 1.075 129 L CA 2.053 56.920 54.840 0.045 0.000 0.752 129 L CB -0.701 41.373 42.059 0.025 0.000 0.891 129 L HN 0.287 nan 8.230 nan 0.000 0.432 130 K N -0.788 119.640 120.400 0.045 0.000 2.057 130 K HA -0.218 4.102 4.320 0.001 0.000 0.206 130 K C 2.154 178.810 176.600 0.093 0.000 1.050 130 K CA 1.479 57.802 56.287 0.060 0.000 0.935 130 K CB -0.189 32.331 32.500 0.033 0.000 0.715 130 K HN 0.558 nan 8.250 nan 0.000 0.439 131 E N 0.661 120.900 120.200 0.064 0.000 2.077 131 E HA -0.156 4.194 4.350 0.001 0.000 0.193 131 E C 1.887 178.522 176.600 0.058 0.000 0.989 131 E CA 1.675 58.107 56.400 0.054 0.000 0.800 131 E CB 0.066 29.788 29.700 0.036 0.000 0.746 131 E HN 0.268 nan 8.360 nan 0.000 0.452 132 V N -0.934 119.020 119.914 0.066 0.000 2.719 132 V HA -0.120 4.000 4.120 0.001 0.000 0.252 132 V C 2.547 178.680 176.094 0.066 0.000 1.065 132 V CA 1.887 64.220 62.300 0.055 0.000 1.086 132 V CB -0.592 31.261 31.823 0.050 0.000 0.700 132 V HN 0.355 nan 8.190 nan 0.000 0.467 133 H N 1.538 120.617 119.070 0.014 0.000 2.389 133 H HA -0.115 4.441 4.556 0.000 0.000 0.299 133 H C 2.445 177.781 175.328 0.014 0.000 1.081 133 H CA 2.102 58.157 56.048 0.011 0.000 1.345 133 H CB 0.044 29.812 29.762 0.010 0.000 1.393 133 H HN 0.489 nan 8.280 nan 0.000 0.520 134 R N 1.024 121.535 120.500 0.019 0.000 2.073 134 R HA -0.118 4.223 4.340 0.001 0.000 0.234 134 R C 2.588 178.845 176.300 -0.072 0.000 1.134 134 R CA 1.544 57.627 56.100 -0.029 0.000 0.952 134 R CB -0.147 30.186 30.300 0.055 0.000 0.850 134 R HN 0.203 nan 8.270 nan 0.000 0.433 135 K N 0.339 120.719 120.400 -0.033 0.000 2.020 135 K HA -0.166 4.154 4.320 0.001 0.000 0.212 135 K C 2.094 178.666 176.600 -0.048 0.000 1.050 135 K CA 2.038 58.310 56.287 -0.025 0.000 0.929 135 K CB -0.142 32.355 32.500 -0.004 0.000 0.714 135 K HN 0.252 nan 8.250 nan 0.000 0.443 136 I N 0.275 120.801 120.570 -0.074 0.000 2.286 136 I HA -0.237 3.933 4.170 0.001 0.000 0.245 136 I C 2.485 178.531 176.117 -0.118 0.000 1.104 136 I CA 0.542 61.797 61.300 -0.076 0.000 1.397 136 I CB -0.112 37.854 38.000 -0.058 0.000 1.072 136 I HN 0.242 nan 8.210 nan 0.000 0.417 137 M N 0.893 120.352 119.600 -0.236 0.000 2.108 137 M HA -0.199 4.282 4.480 0.001 0.000 0.261 137 M C 2.098 178.363 176.300 -0.060 0.000 1.066 137 M CA 1.925 57.088 55.300 -0.227 0.000 1.107 137 M CB -0.535 31.818 32.600 -0.413 0.000 1.356 137 M HN 0.119 nan 8.290 nan 0.000 0.406 138 L N -0.676 120.531 121.223 -0.028 0.000 2.046 138 L HA -0.193 4.148 4.340 0.001 0.000 0.208 138 L C 2.461 179.355 176.870 0.040 0.000 1.077 138 L CA 1.239 56.102 54.840 0.038 0.000 0.747 138 L CB -1.011 41.053 42.059 0.009 0.000 0.896 138 L HN 0.442 nan 8.230 nan 0.000 0.432 139 A N 0.044 122.868 122.820 0.006 0.000 1.902 139 A HA -0.207 4.113 4.320 0.001 0.000 0.217 139 A C 1.758 179.353 177.584 0.018 0.000 1.181 139 A CA 2.066 54.108 52.037 0.009 0.000 0.623 139 A CB -0.553 18.445 19.000 -0.003 0.000 0.818 139 A HN 0.484 nan 8.150 nan 0.000 0.443 140 N N -0.997 117.704 118.700 0.003 0.000 2.270 140 N HA 0.045 4.786 4.740 0.001 0.000 0.198 140 N C 0.124 175.632 175.510 -0.003 0.000 1.117 140 N CA -0.138 52.909 53.050 -0.006 0.000 0.845 140 N CB 0.025 38.488 38.487 -0.039 0.000 0.980 140 N HN 0.473 nan 8.380 nan 0.000 0.486 141 H N 1.378 120.430 119.070 -0.031 0.000 3.070 141 H HA 0.009 4.566 4.556 0.000 0.000 0.313 141 H C -1.584 173.738 175.328 -0.010 0.000 0.997 141 H CA -0.997 55.037 56.048 -0.024 0.000 1.438 141 H CB 1.205 30.953 29.762 -0.023 0.000 1.455 141 H HN 0.102 nan 8.280 nan 0.000 0.575 142 P HA -0.107 nan 4.420 nan 0.000 0.223 142 P C 0.769 178.191 177.300 0.203 0.000 1.144 142 P CA 0.940 64.102 63.100 0.104 0.000 0.783 142 P CB 0.393 32.110 31.700 0.028 0.000 0.771 143 D N -0.385 120.264 120.400 0.415 0.000 2.312 143 D HA -0.072 4.569 4.640 0.001 0.000 0.211 143 D C 0.954 177.290 176.300 0.060 0.000 0.964 143 D CA 0.957 55.039 54.000 0.137 0.000 0.877 143 D CB -0.192 40.572 40.800 -0.060 0.000 0.924 143 D HN 0.307 nan 8.370 nan 0.000 0.515 144 K N -0.240 120.212 120.400 0.087 0.000 2.576 144 K HA 0.334 4.654 4.320 0.001 0.000 0.209 144 K C 0.797 177.424 176.600 0.044 0.000 1.049 144 K CA 0.062 56.375 56.287 0.045 0.000 1.140 144 K CB 1.063 33.589 32.500 0.043 0.000 0.871 144 K HN 0.014 nan 8.250 nan 0.000 0.479 145 G N 1.116 109.946 108.800 0.049 0.000 2.159 145 G HA2 -0.261 3.699 3.960 0.001 0.000 0.256 145 G HA3 -0.261 3.699 3.960 0.001 0.000 0.256 145 G C 0.484 175.407 174.900 0.039 0.000 0.977 145 G CA -0.140 44.983 45.100 0.038 0.000 0.652 145 G HN 0.529 nan 8.290 nan 0.000 0.531 146 G N -0.046 108.784 108.800 0.050 0.000 2.594 146 G HA2 0.468 4.428 3.960 0.001 0.000 0.243 146 G HA3 0.468 4.428 3.960 0.001 0.000 0.243 146 G C 0.384 175.302 174.900 0.030 0.000 1.229 146 G CA 0.713 45.833 45.100 0.033 0.000 0.843 146 G HN 0.807 nan 8.290 nan 0.000 0.578 147 S N 2.364 118.083 115.700 0.032 0.000 2.499 147 S HA 0.228 4.698 4.470 0.001 0.000 0.275 147 S C -1.236 173.388 174.600 0.040 0.000 1.257 147 S CA -0.793 57.438 58.200 0.053 0.000 1.050 147 S CB 1.772 65.026 63.200 0.091 0.000 0.937 147 S HN 0.391 nan 8.310 nan 0.000 0.490 148 P HA -0.133 nan 4.420 nan 0.000 0.216 148 P C 1.106 178.442 177.300 0.059 0.000 1.150 148 P CA 0.944 64.061 63.100 0.029 0.000 0.843 148 P CB 0.073 31.800 31.700 0.044 0.000 0.787 149 F N -0.363 119.554 119.950 -0.055 0.000 2.186 149 F HA -0.131 4.396 4.527 0.001 0.000 0.299 149 F C 1.913 177.641 175.800 -0.121 0.000 1.090 149 F CA 1.080 59.030 58.000 -0.084 0.000 1.307 149 F CB -0.365 38.603 39.000 -0.053 0.000 1.019 149 F HN -0.241 nan 8.300 nan 0.000 0.489 150 L N -0.120 121.018 121.223 -0.141 0.000 2.056 150 L HA -0.171 4.169 4.340 0.001 0.000 0.207 150 L C 2.854 179.587 176.870 -0.229 0.000 1.078 150 L CA 0.966 55.676 54.840 -0.216 0.000 0.749 150 L CB -1.159 40.891 42.059 -0.014 0.000 0.901 150 L HN 0.216 nan 8.230 nan 0.000 0.433 151 A N -0.105 122.619 122.820 -0.160 0.000 1.892 151 A HA -0.247 4.073 4.320 0.001 0.000 0.218 151 A C 2.368 179.851 177.584 -0.169 0.000 1.188 151 A CA 2.550 54.490 52.037 -0.163 0.000 0.631 151 A CB -1.036 17.858 19.000 -0.176 0.000 0.822 151 A HN 0.393 nan 8.150 nan 0.000 0.447 152 T N 0.149 114.583 114.554 -0.199 0.000 2.635 152 T HA -0.148 4.202 4.350 0.001 0.000 0.267 152 T C 1.942 176.470 174.700 -0.286 0.000 1.040 152 T CA 1.694 63.672 62.100 -0.204 0.000 1.156 152 T CB -0.185 68.580 68.868 -0.172 0.000 0.863 152 T HN 0.360 nan 8.240 nan 0.000 0.430 153 K N 0.807 120.903 120.400 -0.506 0.000 2.148 153 K HA 0.145 4.466 4.320 0.001 0.000 0.204 153 K C 2.188 178.644 176.600 -0.240 0.000 1.050 153 K CA 0.751 56.719 56.287 -0.532 0.000 0.942 153 K CB -0.665 31.200 32.500 -1.057 0.000 0.724 153 K HN 0.407 nan 8.250 nan 0.000 0.446 154 I N 1.636 122.111 120.570 -0.159 0.000 2.179 154 I HA -0.292 3.878 4.170 0.001 0.000 0.242 154 I C 1.888 178.054 176.117 0.082 0.000 1.088 154 I CA 1.062 62.346 61.300 -0.027 0.000 1.357 154 I CB -0.312 37.657 38.000 -0.051 0.000 1.051 154 I HN 0.134 nan 8.210 nan 0.000 0.409 155 N N 0.748 119.489 118.700 0.069 0.000 2.104 155 N HA -0.204 4.536 4.740 0.001 0.000 0.190 155 N C 1.746 177.261 175.510 0.008 0.000 1.024 155 N CA 1.381 54.486 53.050 0.091 0.000 0.853 155 N CB -0.296 38.220 38.487 0.048 0.000 1.008 155 N HN 0.441 nan 8.380 nan 0.000 0.424 156 E N 0.642 120.823 120.200 -0.031 0.000 2.085 156 E HA -0.135 4.215 4.350 0.001 0.000 0.194 156 E C 1.957 178.582 176.600 0.042 0.000 0.994 156 E CA 1.150 57.542 56.400 -0.014 0.000 0.801 156 E CB -0.098 29.560 29.700 -0.071 0.000 0.743 156 E HN 0.364 nan 8.360 nan 0.000 0.453 157 A N 1.877 124.713 122.820 0.025 0.000 1.883 157 A HA -0.249 4.071 4.320 0.001 0.000 0.217 157 A C 2.099 179.748 177.584 0.109 0.000 1.186 157 A CA 1.661 53.737 52.037 0.066 0.000 0.624 157 A CB -0.436 18.596 19.000 0.053 0.000 0.822 157 A HN 0.053 nan 8.150 nan 0.000 0.444 158 K N -0.632 119.807 120.400 0.064 0.000 2.026 158 K HA -0.213 4.107 4.320 0.001 0.000 0.208 158 K C 1.344 177.929 176.600 -0.025 0.000 1.048 158 K CA 1.886 58.167 56.287 -0.011 0.000 0.929 158 K CB -0.331 32.035 32.500 -0.224 0.000 0.713 158 K HN 0.381 nan 8.250 nan 0.000 0.439 159 D N 0.044 120.432 120.400 -0.020 0.000 2.117 159 D HA -0.134 4.506 4.640 0.001 0.000 0.198 159 D C 1.688 177.992 176.300 0.007 0.000 0.982 159 D CA 0.723 54.706 54.000 -0.028 0.000 0.828 159 D CB -0.338 40.450 40.800 -0.021 0.000 0.967 159 D HN 0.203 nan 8.370 nan 0.000 0.464 160 F N 1.344 121.269 119.950 -0.040 0.000 2.095 160 F HA -0.180 4.348 4.527 0.000 0.000 0.298 160 F C 2.086 177.873 175.800 -0.021 0.000 1.104 160 F CA 1.321 59.305 58.000 -0.025 0.000 1.232 160 F CB -0.167 38.824 39.000 -0.016 0.000 0.987 160 F HN -0.105 nan 8.300 nan 0.000 0.475 161 L N -0.268 121.037 121.223 0.137 0.000 2.156 161 L HA -0.129 4.211 4.340 0.001 0.000 0.208 161 L C 2.426 179.262 176.870 -0.056 0.000 1.095 161 L CA 1.116 55.994 54.840 0.063 0.000 0.770 161 L CB -0.730 41.403 42.059 0.125 0.000 0.914 161 L HN 0.173 nan 8.230 nan 0.000 0.439 162 E N 0.533 120.696 120.200 -0.061 0.000 2.017 162 E HA -0.237 4.113 4.350 0.001 0.000 0.193 162 E C 2.178 178.713 176.600 -0.108 0.000 0.997 162 E CA 1.283 57.637 56.400 -0.076 0.000 0.804 162 E CB 0.018 29.671 29.700 -0.078 0.000 0.757 162 E HN 0.388 nan 8.360 nan 0.000 0.448 163 K N 0.428 120.740 120.400 -0.147 0.000 2.103 163 K HA -0.165 4.155 4.320 0.001 0.000 0.207 163 K C 2.242 178.719 176.600 -0.205 0.000 1.048 163 K CA 0.787 56.974 56.287 -0.167 0.000 0.930 163 K CB -0.162 32.226 32.500 -0.187 0.000 0.716 163 K HN -0.010 nan 8.250 nan 0.000 0.444 164 R N 0.458 120.783 120.500 -0.292 0.000 2.152 164 R HA -0.083 4.257 4.340 0.001 0.000 0.232 164 R C 0.128 176.347 176.300 -0.134 0.000 1.117 164 R CA 0.988 56.931 56.100 -0.261 0.000 0.981 164 R CB -0.006 30.097 30.300 -0.329 0.000 0.870 164 R HN 0.336 nan 8.270 nan 0.000 0.451 165 G N 0.071 108.808 108.800 -0.104 0.000 2.785 165 G HA2 -0.153 3.807 3.960 0.001 0.000 0.686 165 G HA3 -0.153 3.807 3.960 0.001 0.000 0.686 165 G C -0.790 174.085 174.900 -0.042 0.000 1.155 165 G CA -0.540 44.522 45.100 -0.064 0.000 0.760 165 G HN 0.199 nan 8.290 nan 0.000 0.624 166 I N 2.256 122.808 120.570 -0.029 0.000 2.531 166 I HA 0.203 4.373 4.170 0.001 0.000 0.283 166 I C 1.285 177.395 176.117 -0.012 0.000 1.083 166 I CA -0.621 60.669 61.300 -0.015 0.000 1.071 166 I CB 1.681 39.674 38.000 -0.011 0.000 1.210 166 I HN 0.558 nan 8.210 nan 0.000 0.450 167 S N 3.654 119.349 115.700 -0.008 0.000 2.348 167 S HA -0.110 4.360 4.470 0.001 0.000 0.221 167 S C 1.136 175.733 174.600 -0.004 0.000 1.033 167 S CA 1.008 59.204 58.200 -0.007 0.000 1.010 167 S CB -0.033 63.164 63.200 -0.005 0.000 0.891 167 S HN 0.602 nan 8.310 nan 0.000 0.442 168 K N 0.000 120.399 120.400 -0.001 0.000 0.000 168 K HA 0.000 4.320 4.320 0.001 0.000 0.000 168 K CA 0.000 56.287 56.287 0.001 0.000 0.000 168 K CB 0.000 32.502 32.500 0.003 0.000 0.000 168 K HN 0.000 nan 8.250 nan 0.000 0.000