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 2fqm_1_F DATA FIRST_RESID 107 DATA SEQUENCE DWKQPELESD EHGKTLRLTL PEGLSGEQKS QWMLTIKAVV QSAKHWNLAE DATA SEQUENCE CTFEASGEGV IIKK 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 107 D HA 0.000 nan 4.640 nan 0.000 0.175 107 D C 0.000 176.401 176.300 0.168 0.000 2.045 107 D CA 0.000 54.053 54.000 0.089 0.000 0.868 107 D CB 0.000 40.852 40.800 0.086 0.000 0.688 108 W N 2.414 123.702 121.300 -0.020 0.000 2.799 108 W HA 0.677 5.337 4.660 -0.000 0.000 0.349 108 W C -1.151 175.367 176.519 -0.003 0.000 1.100 108 W CA -0.478 56.857 57.345 -0.016 0.000 1.174 108 W CB 1.248 30.708 29.460 0.000 0.000 1.427 108 W HN -0.373 nan 8.180 nan 0.000 0.547 109 K N 3.125 122.984 120.400 -0.901 0.000 2.482 109 K HA 0.258 4.578 4.320 -0.000 0.000 0.251 109 K C -0.563 175.168 176.600 -1.447 0.000 0.936 109 K CA -0.789 54.995 56.287 -0.840 0.000 0.791 109 K CB 2.018 34.262 32.500 -0.427 0.000 1.213 109 K HN 0.435 nan 8.250 nan 0.000 0.428 110 Q N 2.019 121.179 119.800 -1.067 0.000 2.539 110 Q HA 0.060 4.400 4.340 -0.000 0.000 0.268 110 Q C -2.315 173.409 176.000 -0.459 0.000 1.109 110 Q CA -0.572 54.721 55.803 -0.848 0.000 0.968 110 Q CB -0.229 28.299 28.738 -0.350 0.000 1.309 110 Q HN 0.318 nan 8.270 nan 0.000 0.497 111 P HA -0.013 nan 4.420 nan 0.000 0.268 111 P C -1.114 176.133 177.300 -0.088 0.000 1.205 111 P CA 0.115 63.177 63.100 -0.063 0.000 0.771 111 P CB 0.492 32.207 31.700 0.026 0.000 0.858 112 E N 2.466 122.626 120.200 -0.065 0.000 2.199 112 E HA 0.341 4.691 4.350 -0.000 0.000 0.265 112 E C -1.238 175.342 176.600 -0.033 0.000 0.882 112 E CA -0.703 55.661 56.400 -0.060 0.000 0.759 112 E CB 0.723 30.378 29.700 -0.075 0.000 1.148 112 E HN 0.310 nan 8.360 nan 0.000 0.412 113 L N 4.239 125.444 121.223 -0.030 0.000 2.259 113 L HA 0.360 4.700 4.340 -0.000 0.000 0.288 113 L C 0.430 177.286 176.870 -0.023 0.000 1.051 113 L CA -0.190 54.638 54.840 -0.020 0.000 0.824 113 L CB 0.938 42.987 42.059 -0.017 0.000 1.206 113 L HN 0.593 nan 8.230 nan 0.000 0.429 114 E N 1.596 121.784 120.200 -0.020 0.000 2.322 114 E HA 0.617 4.967 4.350 -0.000 0.000 0.257 114 E C -0.694 175.893 176.600 -0.023 0.000 1.155 114 E CA -0.369 56.017 56.400 -0.024 0.000 0.936 114 E CB 1.144 30.830 29.700 -0.023 0.000 1.130 114 E HN 0.540 nan 8.360 nan 0.000 0.465 115 S N -0.113 115.569 115.700 -0.030 0.000 2.565 115 S HA 0.358 4.827 4.470 -0.000 0.000 0.269 115 S C -1.718 172.849 174.600 -0.056 0.000 1.153 115 S CA -0.806 57.373 58.200 -0.035 0.000 0.835 115 S CB 1.725 64.909 63.200 -0.028 0.000 1.122 115 S HN 0.627 nan 8.310 nan 0.000 0.462 116 D N -0.440 119.912 120.400 -0.079 0.000 2.652 116 D HA 0.357 4.997 4.640 -0.000 0.000 0.285 116 D C 0.168 176.391 176.300 -0.129 0.000 1.173 116 D CA -0.567 53.350 54.000 -0.138 0.000 0.981 116 D CB 0.940 41.598 40.800 -0.237 0.000 1.440 116 D HN 0.461 nan 8.370 nan 0.000 0.485 117 E N -0.960 119.140 120.200 -0.166 0.000 2.401 117 E HA -0.033 4.317 4.350 -0.000 0.000 0.199 117 E C -0.286 176.321 176.600 0.012 0.000 1.023 117 E CA 0.843 57.202 56.400 -0.069 0.000 0.859 117 E CB -0.338 29.337 29.700 -0.041 0.000 0.780 117 E HN 0.411 nan 8.360 nan 0.000 0.523 118 H N -3.286 115.782 119.070 -0.003 0.000 3.121 118 H HA 0.457 5.013 4.556 -0.000 0.000 0.337 118 H C -0.301 175.026 175.328 -0.002 0.000 1.198 118 H CA -0.786 55.260 56.048 -0.003 0.000 1.274 118 H CB 0.512 30.273 29.762 -0.002 0.000 1.954 118 H HN 0.026 nan 8.280 nan 0.000 0.531 119 G N 2.587 111.499 108.800 0.188 0.000 2.830 119 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.298 119 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.298 119 G C -0.871 174.052 174.900 0.040 0.000 1.031 119 G CA -0.582 44.596 45.100 0.130 0.000 1.179 119 G HN 0.622 nan 8.290 nan 0.000 0.527 120 K N 0.949 121.368 120.400 0.032 0.000 2.237 120 K HA 0.611 4.931 4.320 -0.000 0.000 0.270 120 K C 0.427 177.035 176.600 0.012 0.000 1.015 120 K CA 0.109 56.403 56.287 0.013 0.000 0.949 120 K CB 1.230 33.736 32.500 0.011 0.000 0.976 120 K HN 0.440 nan 8.250 nan 0.000 0.472 121 T N 1.994 116.550 114.554 0.004 0.000 2.893 121 T HA 0.319 4.669 4.350 -0.000 0.000 0.293 121 T C -1.075 173.628 174.700 0.004 0.000 1.027 121 T CA -0.711 61.393 62.100 0.007 0.000 0.988 121 T CB 1.403 70.275 68.868 0.005 0.000 1.043 121 T HN 0.297 nan 8.240 nan 0.000 0.461 122 L N 3.665 124.895 121.223 0.012 0.000 2.277 122 L HA 0.540 4.880 4.340 -0.000 0.000 0.284 122 L C -0.336 176.548 176.870 0.023 0.000 1.028 122 L CA -0.311 54.537 54.840 0.013 0.000 0.835 122 L CB 0.179 42.248 42.059 0.017 0.000 1.215 122 L HN 0.494 nan 8.230 nan 0.000 0.425 123 R N 5.880 126.389 120.500 0.014 0.000 2.229 123 R HA 0.605 4.945 4.340 -0.000 0.000 0.328 123 R C -1.189 175.136 176.300 0.041 0.000 1.009 123 R CA -0.599 55.515 56.100 0.024 0.000 0.864 123 R CB 1.104 31.404 30.300 0.001 0.000 1.085 123 R HN 0.587 nan 8.270 nan 0.000 0.453 124 L N 2.512 123.792 121.223 0.096 0.000 2.313 124 L HA 0.397 4.737 4.340 -0.000 0.000 0.283 124 L C -0.066 176.927 176.870 0.206 0.000 1.013 124 L CA -0.627 54.321 54.840 0.179 0.000 0.816 124 L CB 2.070 44.278 42.059 0.248 0.000 1.236 124 L HN 0.540 nan 8.230 nan 0.000 0.419 125 T N 3.943 118.601 114.554 0.173 0.000 2.837 125 T HA 0.508 4.858 4.350 -0.000 0.000 0.285 125 T C -0.038 174.752 174.700 0.151 0.000 0.984 125 T CA -0.405 61.748 62.100 0.089 0.000 1.049 125 T CB 1.271 70.089 68.868 -0.084 0.000 0.947 125 T HN 0.287 nan 8.240 nan 0.000 0.472 126 L N 4.774 125.946 121.223 -0.085 0.000 2.334 126 L HA 0.380 4.720 4.340 -0.000 0.000 0.277 126 L C -1.881 174.878 176.870 -0.185 0.000 1.075 126 L CA -2.141 52.423 54.840 -0.459 0.000 0.804 126 L CB 1.044 42.802 42.059 -0.502 0.000 1.174 126 L HN 0.411 nan 8.230 nan 0.000 0.438 127 P HA 0.001 nan 4.420 nan 0.000 0.270 127 P C -0.768 176.480 177.300 -0.087 0.000 1.227 127 P CA -0.251 62.808 63.100 -0.067 0.000 0.788 127 P CB 0.452 32.040 31.700 -0.186 0.000 0.926 128 E N 0.289 120.477 120.200 -0.021 0.000 2.313 128 E HA 0.384 4.734 4.350 -0.000 0.000 0.272 128 E C 1.156 177.731 176.600 -0.043 0.000 1.038 128 E CA 0.499 56.882 56.400 -0.029 0.000 0.863 128 E CB 0.664 30.365 29.700 0.001 0.000 1.060 128 E HN 0.686 nan 8.360 nan 0.000 0.402 129 G N 2.804 111.578 108.800 -0.043 0.000 2.157 129 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.248 129 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.248 129 G C 0.176 175.047 174.900 -0.049 0.000 0.979 129 G CA 0.213 45.291 45.100 -0.038 0.000 0.650 129 G HN 0.371 nan 8.290 nan 0.000 0.529 130 L N 2.040 123.218 121.223 -0.074 0.000 2.349 130 L HA 0.490 4.830 4.340 -0.000 0.000 0.275 130 L C 1.582 178.422 176.870 -0.050 0.000 1.115 130 L CA 0.010 54.803 54.840 -0.078 0.000 0.820 130 L CB 1.251 43.225 42.059 -0.143 0.000 1.135 130 L HN 0.463 nan 8.230 nan 0.000 0.445 131 S N 1.739 117.422 115.700 -0.029 0.000 2.596 131 S HA 0.091 4.561 4.470 -0.000 0.000 0.260 131 S C 1.355 175.949 174.600 -0.010 0.000 1.336 131 S CA -0.134 58.057 58.200 -0.015 0.000 0.993 131 S CB 1.245 64.443 63.200 -0.004 0.000 0.923 131 S HN 0.794 nan 8.310 nan 0.000 0.567 132 G N 0.263 109.062 108.800 -0.002 0.000 2.450 132 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.220 132 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.220 132 G C 1.194 176.105 174.900 0.018 0.000 1.130 132 G CA 0.957 46.061 45.100 0.006 0.000 0.760 132 G HN 0.839 nan 8.290 nan 0.000 0.557 133 E N -0.204 120.008 120.200 0.020 0.000 2.112 133 E HA -0.022 4.328 4.350 -0.000 0.000 0.190 133 E C 2.686 179.315 176.600 0.049 0.000 0.979 133 E CA 0.668 57.087 56.400 0.032 0.000 0.814 133 E CB -0.026 29.690 29.700 0.026 0.000 0.762 133 E HN 0.503 nan 8.360 nan 0.000 0.460 134 Q N 0.536 120.360 119.800 0.039 0.000 2.079 134 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 134 Q C 1.913 177.967 176.000 0.090 0.000 0.974 134 Q CA 1.244 57.082 55.803 0.059 0.000 0.840 134 Q CB 0.038 28.787 28.738 0.019 0.000 0.898 134 Q HN 0.127 nan 8.270 nan 0.000 0.430 135 K N 0.430 120.854 120.400 0.039 0.000 1.978 135 K HA -0.156 4.164 4.320 -0.000 0.000 0.214 135 K C 2.379 179.072 176.600 0.155 0.000 1.049 135 K CA 1.794 58.114 56.287 0.055 0.000 0.939 135 K CB -0.352 32.151 32.500 0.005 0.000 0.721 135 K HN 0.184 nan 8.250 nan 0.000 0.441 136 S N 1.726 117.492 115.700 0.109 0.000 2.387 136 S HA -0.246 4.224 4.470 -0.000 0.000 0.230 136 S C 2.083 176.760 174.600 0.128 0.000 1.035 136 S CA 1.272 59.538 58.200 0.108 0.000 1.014 136 S CB -0.490 62.752 63.200 0.069 0.000 0.836 136 S HN 0.311 nan 8.310 nan 0.000 0.466 137 Q N -0.341 119.538 119.800 0.132 0.000 2.084 137 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 137 Q C 1.935 178.040 176.000 0.174 0.000 0.978 137 Q CA 1.526 57.403 55.803 0.123 0.000 0.844 137 Q CB -0.282 28.525 28.738 0.114 0.000 0.898 137 Q HN 0.731 nan 8.270 nan 0.000 0.426 138 W N 1.260 122.574 121.300 0.024 0.000 2.333 138 W HA -0.174 4.486 4.660 -0.000 0.000 0.316 138 W C 2.099 178.643 176.519 0.041 0.000 1.215 138 W CA 1.473 58.837 57.345 0.032 0.000 1.278 138 W CB -0.040 29.441 29.460 0.035 0.000 1.154 138 W HN 0.074 nan 8.180 nan 0.000 0.486 139 M N -0.391 119.438 119.600 0.383 0.000 2.159 139 M HA -0.206 4.274 4.480 -0.000 0.000 0.263 139 M C 2.202 178.563 176.300 0.103 0.000 1.063 139 M CA 1.350 56.791 55.300 0.236 0.000 1.110 139 M CB -1.525 31.206 32.600 0.218 0.000 1.374 139 M HN 0.155 nan 8.290 nan 0.000 0.411 140 L N -0.139 121.135 121.223 0.085 0.000 2.046 140 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 140 L C 2.547 179.425 176.870 0.013 0.000 1.077 140 L CA 1.710 56.578 54.840 0.046 0.000 0.747 140 L CB -0.449 41.636 42.059 0.042 0.000 0.896 140 L HN 0.312 nan 8.230 nan 0.000 0.432 141 T N -0.211 114.334 114.554 -0.016 0.000 2.788 141 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 141 T C 1.804 176.458 174.700 -0.078 0.000 1.044 141 T CA 1.409 63.473 62.100 -0.061 0.000 1.139 141 T CB -0.151 68.649 68.868 -0.113 0.000 0.867 141 T HN 0.313 nan 8.240 nan 0.000 0.454 142 I N 0.100 120.607 120.570 -0.105 0.000 2.233 142 I HA -0.042 4.128 4.170 -0.000 0.000 0.243 142 I C 2.662 178.776 176.117 -0.005 0.000 1.093 142 I CA 1.098 62.348 61.300 -0.084 0.000 1.380 142 I CB -0.305 37.637 38.000 -0.097 0.000 1.067 142 I HN 0.150 nan 8.210 nan 0.000 0.413 143 K N 1.237 121.649 120.400 0.019 0.000 2.103 143 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 143 K C 2.196 178.818 176.600 0.037 0.000 1.048 143 K CA 1.433 57.742 56.287 0.036 0.000 0.930 143 K CB -0.096 32.429 32.500 0.042 0.000 0.716 143 K HN 0.318 nan 8.250 nan 0.000 0.444 144 A N 0.416 123.253 122.820 0.028 0.000 1.933 144 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 144 A C 2.181 179.803 177.584 0.063 0.000 1.175 144 A CA 1.450 53.506 52.037 0.032 0.000 0.628 144 A CB -0.454 18.555 19.000 0.015 0.000 0.814 144 A HN 0.157 nan 8.150 nan 0.000 0.444 145 V N -0.674 119.284 119.914 0.073 0.000 2.307 145 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 145 V C 2.574 178.748 176.094 0.133 0.000 1.045 145 V CA 1.819 64.198 62.300 0.132 0.000 1.024 145 V CB -0.609 31.277 31.823 0.106 0.000 0.651 145 V HN 0.366 nan 8.190 nan 0.000 0.449 146 V N 0.226 120.190 119.914 0.083 0.000 2.255 146 V HA -0.350 3.770 4.120 -0.000 0.000 0.247 146 V C 2.556 178.699 176.094 0.082 0.000 1.051 146 V CA 2.562 64.906 62.300 0.074 0.000 1.018 146 V CB -0.736 31.118 31.823 0.051 0.000 0.641 146 V HN 0.698 nan 8.190 nan 0.000 0.445 147 Q N 1.512 121.353 119.800 0.069 0.000 2.077 147 Q HA -0.242 4.098 4.340 -0.000 0.000 0.206 147 Q C 2.245 178.295 176.000 0.084 0.000 0.989 147 Q CA 2.974 58.814 55.803 0.062 0.000 0.853 147 Q CB -0.808 27.960 28.738 0.049 0.000 0.907 147 Q HN 0.735 nan 8.270 nan 0.000 0.418 148 S N -0.334 115.431 115.700 0.107 0.000 2.420 148 S HA -0.153 4.317 4.470 -0.000 0.000 0.237 148 S C 2.018 176.776 174.600 0.264 0.000 1.023 148 S CA 1.134 59.396 58.200 0.103 0.000 0.991 148 S CB -0.836 62.413 63.200 0.082 0.000 0.792 148 S HN 0.594 nan 8.310 nan 0.000 0.488 149 A N 1.980 124.972 122.820 0.286 0.000 2.131 149 A HA -0.040 4.280 4.320 -0.000 0.000 0.220 149 A C 2.099 179.760 177.584 0.128 0.000 1.158 149 A CA 1.215 53.414 52.037 0.270 0.000 0.665 149 A CB -0.484 18.594 19.000 0.130 0.000 0.795 149 A HN 0.533 nan 8.150 nan 0.000 0.460 150 K N -0.767 119.628 120.400 -0.010 0.000 2.574 150 K HA -0.077 4.243 4.320 -0.000 0.000 0.193 150 K C -0.189 176.049 176.600 -0.603 0.000 1.035 150 K CA 1.002 57.114 56.287 -0.291 0.000 0.982 150 K CB -0.230 32.044 32.500 -0.376 0.000 0.795 150 K HN 0.820 nan 8.250 nan 0.000 0.491 151 H N -1.529 117.599 119.070 0.098 0.000 3.043 151 H HA 0.083 4.639 4.556 -0.000 0.000 0.244 151 H C -0.798 174.630 175.328 0.166 0.000 1.199 151 H CA -0.788 55.300 56.048 0.068 0.000 0.956 151 H CB 0.373 30.114 29.762 -0.035 0.000 2.305 151 H HN 0.178 nan 8.280 nan 0.000 0.665 152 W N -0.353 120.993 121.300 0.078 0.000 3.173 152 W HA 0.320 4.980 4.660 -0.000 0.000 0.313 152 W C -2.199 174.336 176.519 0.027 0.000 1.228 152 W CA -1.417 55.959 57.345 0.052 0.000 1.185 152 W CB 0.346 29.838 29.460 0.053 0.000 1.390 152 W HN -0.037 nan 8.180 nan 0.000 0.568 153 N N 1.915 120.669 118.700 0.089 0.000 2.420 153 N HA 0.355 5.095 4.740 -0.000 0.000 0.249 153 N C 1.077 176.375 175.510 -0.354 0.000 1.033 153 N CA -0.290 52.705 53.050 -0.092 0.000 0.944 153 N CB 0.995 39.453 38.487 -0.048 0.000 1.113 153 N HN 0.478 nan 8.380 nan 0.000 0.502 154 L N 2.826 123.847 121.223 -0.336 0.000 2.093 154 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 154 L C 2.358 179.062 176.870 -0.276 0.000 1.085 154 L CA 0.946 55.540 54.840 -0.410 0.000 0.755 154 L CB -0.398 41.534 42.059 -0.211 0.000 0.904 154 L HN 0.678 nan 8.230 nan 0.000 0.435 155 A N 0.334 123.050 122.820 -0.173 0.000 1.917 155 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 155 A C 1.983 179.490 177.584 -0.129 0.000 1.182 155 A CA 1.886 53.851 52.037 -0.121 0.000 0.633 155 A CB -0.473 18.478 19.000 -0.081 0.000 0.819 155 A HN 0.533 nan 8.150 nan 0.000 0.448 156 E N -1.258 118.851 120.200 -0.152 0.000 2.502 156 E HA 0.064 4.414 4.350 -0.000 0.000 0.194 156 E C -0.204 176.294 176.600 -0.170 0.000 1.062 156 E CA -0.337 55.984 56.400 -0.131 0.000 0.867 156 E CB -0.252 29.387 29.700 -0.103 0.000 0.888 156 E HN 0.583 nan 8.360 nan 0.000 0.510 157 C N 1.222 120.373 119.300 -0.248 0.000 2.366 157 C HA 0.369 4.829 4.460 -0.000 0.000 0.345 157 C C 1.241 176.157 174.990 -0.125 0.000 1.209 157 C CA -0.889 57.971 59.018 -0.263 0.000 2.050 157 C CB 0.969 28.401 27.740 -0.513 0.000 2.359 157 C HN 0.380 nan 8.230 nan 0.000 0.527 158 T N -0.786 113.732 114.554 -0.060 0.000 2.891 158 T HA 0.738 5.088 4.350 -0.000 0.000 0.294 158 T C -0.827 173.951 174.700 0.131 0.000 1.065 158 T CA -0.252 61.864 62.100 0.026 0.000 0.936 158 T CB 0.996 69.882 68.868 0.030 0.000 1.415 158 T HN 0.846 nan 8.240 nan 0.000 0.572 159 F N -0.015 119.910 119.950 -0.042 0.000 2.651 159 F HA 0.573 5.100 4.527 -0.000 0.000 0.327 159 F C -1.243 174.548 175.800 -0.015 0.000 1.133 159 F CA -0.788 57.196 58.000 -0.027 0.000 1.076 159 F CB 1.260 40.239 39.000 -0.035 0.000 1.315 159 F HN 0.991 nan 8.300 nan 0.000 0.499 160 E N 4.489 124.492 120.200 -0.328 0.000 2.277 160 E HA 0.865 5.215 4.350 -0.000 0.000 0.266 160 E C -1.779 174.563 176.600 -0.430 0.000 0.901 160 E CA -1.221 55.044 56.400 -0.225 0.000 0.782 160 E CB 2.211 31.846 29.700 -0.107 0.000 1.228 160 E HN 0.921 nan 8.360 nan 0.000 0.424 161 A N 2.212 124.904 122.820 -0.213 0.000 2.330 161 A HA 0.544 4.864 4.320 -0.000 0.000 0.313 161 A C -0.388 177.141 177.584 -0.092 0.000 1.124 161 A CA -0.453 51.475 52.037 -0.181 0.000 0.774 161 A CB 1.319 20.282 19.000 -0.061 0.000 1.198 161 A HN 0.628 nan 8.150 nan 0.000 0.465 162 S N 1.384 117.029 115.700 -0.092 0.000 2.718 162 S HA 0.666 5.136 4.470 -0.000 0.000 0.292 162 S C 1.087 175.664 174.600 -0.038 0.000 1.125 162 S CA 0.112 58.279 58.200 -0.055 0.000 1.013 162 S CB 0.989 64.157 63.200 -0.055 0.000 1.192 162 S HN 1.349 nan 8.310 nan 0.000 0.535 163 G N -0.711 108.073 108.800 -0.027 0.000 2.880 163 G HA2 0.148 4.108 3.960 -0.000 0.000 0.209 163 G HA3 0.148 4.108 3.960 -0.000 0.000 0.209 163 G C 0.858 175.747 174.900 -0.018 0.000 1.157 163 G CA -0.017 45.072 45.100 -0.018 0.000 0.779 163 G HN 0.628 nan 8.290 nan 0.000 0.539 164 E N -0.340 119.845 120.200 -0.026 0.000 2.465 164 E HA 0.273 4.622 4.350 -0.000 0.000 0.209 164 E C 1.148 177.730 176.600 -0.031 0.000 0.951 164 E CA 0.648 57.034 56.400 -0.023 0.000 0.997 164 E CB 1.596 31.284 29.700 -0.021 0.000 1.025 164 E HN 0.359 nan 8.360 nan 0.000 0.500 165 G N -0.251 108.520 108.800 -0.049 0.000 2.364 165 G HA2 0.339 4.299 3.960 -0.000 0.000 0.286 165 G HA3 0.339 4.299 3.960 -0.000 0.000 0.286 165 G C -1.584 173.243 174.900 -0.123 0.000 1.241 165 G CA -0.395 44.663 45.100 -0.069 0.000 0.887 165 G HN -0.073 nan 8.290 nan 0.000 0.484 166 V N 0.635 120.453 119.914 -0.161 0.000 2.735 166 V HA 0.654 4.774 4.120 -0.000 0.000 0.310 166 V C -0.538 175.403 176.094 -0.255 0.000 1.061 166 V CA -0.631 61.485 62.300 -0.306 0.000 0.913 166 V CB 1.812 33.384 31.823 -0.419 0.000 1.005 166 V HN 0.604 nan 8.190 nan 0.000 0.428 167 I N 4.951 125.336 120.570 -0.309 0.000 2.433 167 I HA 0.508 4.678 4.170 -0.000 0.000 0.292 167 I C -0.766 175.250 176.117 -0.168 0.000 1.001 167 I CA -0.476 60.724 61.300 -0.166 0.000 1.119 167 I CB 1.914 39.853 38.000 -0.101 0.000 1.289 167 I HN 0.380 nan 8.210 nan 0.000 0.438 168 I N 6.200 126.767 120.570 -0.005 0.000 2.377 168 I HA 0.430 4.600 4.170 -0.000 0.000 0.293 168 I C -0.258 175.971 176.117 0.187 0.000 0.987 168 I CA -0.531 60.825 61.300 0.093 0.000 1.185 168 I CB 1.902 40.027 38.000 0.209 0.000 1.341 168 I HN 0.540 nan 8.210 nan 0.000 0.455 169 K N 5.398 125.848 120.400 0.084 0.000 2.495 169 K HA 0.524 4.844 4.320 -0.000 0.000 0.268 169 K C -1.163 175.431 176.600 -0.010 0.000 1.008 169 K CA -0.784 55.572 56.287 0.115 0.000 0.882 169 K CB 2.629 35.176 32.500 0.079 0.000 1.443 169 K HN 0.406 nan 8.250 nan 0.000 0.447 170 K N 0.000 120.441 120.400 0.068 0.000 2.780 170 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 170 K CA 0.000 56.290 56.287 0.005 0.000 0.838 170 K CB 0.000 32.561 32.500 0.101 0.000 1.064 170 K HN 0.000 nan 8.250 nan 0.000 0.543