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 1qp9_1_A DATA FIRST_RESID 55 DATA SEQUENCE RKRNRIPLGC TICRKRKVKC DKLRPHCQQC TKTGVAHLCH YMEQTWAEEA DATA SEQUENCE EKELLKDNEL KKLRERVKSL EKTLSK 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 55 R HA 0.000 nan 4.340 nan 0.000 0.000 55 R C 0.000 176.241 176.300 -0.099 0.000 0.000 55 R CA 0.000 56.053 56.100 -0.078 0.000 0.000 55 R CB 0.000 30.258 30.300 -0.070 0.000 0.000 56 K N 2.315 122.684 120.400 -0.052 0.000 2.355 56 K HA 0.196 4.516 4.320 0.000 0.000 0.270 56 K C -0.477 176.108 176.600 -0.025 0.000 1.003 56 K CA -0.098 56.175 56.287 -0.024 0.000 0.957 56 K CB 0.670 33.181 32.500 0.017 0.000 0.939 56 K HN 0.417 nan 8.250 nan 0.000 0.482 57 R N 3.928 124.435 120.500 0.011 0.000 2.312 57 R HA 0.165 4.505 4.340 0.000 0.000 0.310 57 R C -0.199 176.152 176.300 0.086 0.000 1.064 57 R CA -0.506 55.612 56.100 0.031 0.000 0.983 57 R CB 0.745 31.060 30.300 0.025 0.000 1.139 57 R HN 0.680 nan 8.270 nan 0.000 0.536 58 N N 1.331 120.065 118.700 0.056 0.000 2.415 58 N HA -0.044 4.697 4.740 0.000 0.000 0.176 58 N C 0.742 176.286 175.510 0.056 0.000 1.042 58 N CA 0.209 53.294 53.050 0.059 0.000 0.902 58 N CB 0.586 39.097 38.487 0.040 0.000 0.986 58 N HN 0.336 nan 8.380 nan 0.000 0.447 59 R N 1.302 121.832 120.500 0.049 0.000 2.590 59 R HA 0.215 4.555 4.340 0.000 0.000 0.274 59 R C -0.429 175.908 176.300 0.061 0.000 1.061 59 R CA 0.134 56.261 56.100 0.046 0.000 1.081 59 R CB 0.433 30.753 30.300 0.034 0.000 0.984 59 R HN -0.033 nan 8.270 nan 0.000 0.448 60 I N 6.738 127.341 120.570 0.055 0.000 2.405 60 I HA 0.264 4.434 4.170 0.000 0.000 0.280 60 I C -1.944 174.210 176.117 0.060 0.000 1.027 60 I CA -2.396 58.943 61.300 0.064 0.000 1.161 60 I CB 1.734 39.768 38.000 0.057 0.000 1.300 60 I HN 0.509 nan 8.210 nan 0.000 0.463 61 P HA -0.008 nan 4.420 nan 0.000 0.263 61 P C 0.581 177.931 177.300 0.084 0.000 1.168 61 P CA 0.298 63.435 63.100 0.063 0.000 0.759 61 P CB 0.723 32.458 31.700 0.057 0.000 0.782 62 L N 1.363 122.633 121.223 0.078 0.000 2.416 62 L HA 0.170 4.510 4.340 0.000 0.000 0.216 62 L C 1.536 178.519 176.870 0.188 0.000 1.098 62 L CA 0.379 55.276 54.840 0.095 0.000 0.840 62 L CB -0.478 41.608 42.059 0.045 0.000 0.981 62 L HN 0.474 nan 8.230 nan 0.000 0.462 63 G N -0.454 108.434 108.800 0.147 0.000 2.562 63 G HA2 0.301 4.261 3.960 0.000 0.000 0.275 63 G HA3 0.301 4.261 3.960 0.000 0.000 0.275 63 G C -0.112 174.828 174.900 0.067 0.000 1.196 63 G CA -0.366 44.822 45.100 0.147 0.000 0.908 63 G HN 0.293 nan 8.290 nan 0.000 0.524 64 C N 0.188 119.383 119.300 -0.175 0.000 2.595 64 C HA 0.547 5.007 4.460 0.000 0.000 0.384 64 C C 2.306 177.087 174.990 -0.350 0.000 1.289 64 C CA 0.312 58.995 59.018 -0.559 0.000 2.372 64 C CB 0.574 27.843 27.740 -0.785 0.000 2.593 64 C HN 0.981 nan 8.230 nan 0.000 0.639 65 T N 0.676 114.946 114.554 -0.474 0.000 2.665 65 T HA -0.225 4.126 4.350 0.000 0.000 0.268 65 T C 1.581 176.165 174.700 -0.194 0.000 1.035 65 T CA 2.058 63.969 62.100 -0.314 0.000 1.151 65 T CB -0.665 67.964 68.868 -0.399 0.000 0.862 65 T HN 0.735 nan 8.240 nan 0.000 0.438 66 I N 0.835 121.279 120.570 -0.211 0.000 2.142 66 I HA -0.168 4.002 4.170 0.000 0.000 0.240 66 I C 3.040 179.101 176.117 -0.094 0.000 1.078 66 I CA 1.171 62.396 61.300 -0.125 0.000 1.343 66 I CB -0.685 37.243 38.000 -0.121 0.000 1.046 66 I HN 0.385 nan 8.210 nan 0.000 0.405 67 C N 0.429 119.666 119.300 -0.106 0.000 2.403 67 C HA -0.178 4.282 4.460 0.000 0.000 0.279 67 C C 2.961 177.923 174.990 -0.047 0.000 1.269 67 C CA 0.956 59.935 59.018 -0.064 0.000 1.774 67 C CB -1.311 26.395 27.740 -0.056 0.000 1.993 67 C HN 0.396 nan 8.230 nan 0.000 0.496 68 R N 0.597 121.062 120.500 -0.058 0.000 2.062 68 R HA -0.110 4.230 4.340 0.000 0.000 0.231 68 R C 2.330 178.614 176.300 -0.026 0.000 1.136 68 R CA 1.383 57.462 56.100 -0.035 0.000 0.948 68 R CB -0.184 30.094 30.300 -0.036 0.000 0.845 68 R HN 0.554 nan 8.270 nan 0.000 0.430 69 K N -0.097 120.283 120.400 -0.032 0.000 2.097 69 K HA -0.122 4.199 4.320 0.000 0.000 0.206 69 K C 2.036 178.625 176.600 -0.019 0.000 1.049 69 K CA 1.191 57.465 56.287 -0.021 0.000 0.933 69 K CB -0.035 32.452 32.500 -0.021 0.000 0.717 69 K HN 0.118 nan 8.250 nan 0.000 0.442 70 R N 0.903 121.388 120.500 -0.024 0.000 2.307 70 R HA 0.019 4.360 4.340 0.000 0.000 0.199 70 R C -0.104 176.188 176.300 -0.014 0.000 1.000 70 R CA 0.335 56.424 56.100 -0.019 0.000 1.023 70 R CB 0.003 30.290 30.300 -0.022 0.000 0.908 70 R HN 0.115 nan 8.270 nan 0.000 0.473 71 K N 0.094 120.485 120.400 -0.014 0.000 3.150 71 K HA -0.136 4.184 4.320 0.000 0.000 0.267 71 K C -0.600 175.996 176.600 -0.008 0.000 1.028 71 K CA 0.709 56.990 56.287 -0.010 0.000 0.753 71 K CB -1.898 30.597 32.500 -0.008 0.000 1.288 71 K HN 0.209 nan 8.250 nan 0.000 0.473 72 V N -2.927 116.982 119.914 -0.009 0.000 3.040 72 V HA 0.599 4.719 4.120 0.000 0.000 0.312 72 V C -0.118 175.976 176.094 -0.001 0.000 1.115 72 V CA -1.420 60.877 62.300 -0.005 0.000 0.998 72 V CB 2.093 33.913 31.823 -0.005 0.000 1.042 72 V HN 0.184 nan 8.190 nan 0.000 0.433 73 K N 1.872 122.274 120.400 0.004 0.000 2.451 73 K HA 0.271 4.591 4.320 0.000 0.000 0.280 73 K C -0.553 176.055 176.600 0.014 0.000 1.020 73 K CA 0.447 56.740 56.287 0.010 0.000 1.008 73 K CB 0.088 32.594 32.500 0.011 0.000 0.917 73 K HN 1.038 nan 8.250 nan 0.000 0.478 74 C N 6.760 126.074 119.300 0.024 0.000 2.255 74 C HA 0.297 4.757 4.460 0.000 0.000 0.326 74 C C 1.081 176.107 174.990 0.059 0.000 1.258 74 C CA -0.529 58.513 59.018 0.039 0.000 1.676 74 C CB -0.446 27.323 27.740 0.049 0.000 2.314 74 C HN 1.054 nan 8.230 nan 0.000 0.509 75 D N 4.417 124.852 120.400 0.058 0.000 2.350 75 D HA -0.168 4.472 4.640 0.000 0.000 0.216 75 D C 0.957 177.305 176.300 0.079 0.000 0.968 75 D CA 0.537 54.571 54.000 0.056 0.000 0.894 75 D CB -0.153 40.676 40.800 0.048 0.000 0.909 75 D HN 0.916 nan 8.370 nan 0.000 0.520 76 K N -0.810 119.674 120.400 0.141 0.000 3.012 76 K HA -0.225 4.095 4.320 0.000 0.000 0.259 76 K C -0.553 176.121 176.600 0.123 0.000 0.989 76 K CA 0.326 56.746 56.287 0.222 0.000 0.728 76 K CB -2.202 30.380 32.500 0.135 0.000 1.260 76 K HN 0.132 nan 8.250 nan 0.000 0.480 77 L N 1.377 122.682 121.223 0.137 0.000 2.436 77 L HA 0.322 4.662 4.340 0.000 0.000 0.265 77 L C 0.993 177.927 176.870 0.107 0.000 1.168 77 L CA 0.254 55.138 54.840 0.073 0.000 0.815 77 L CB 0.738 42.837 42.059 0.066 0.000 1.109 77 L HN 0.167 nan 8.230 nan 0.000 0.462 78 R N 2.183 122.691 120.500 0.014 0.000 2.803 78 R HA 0.424 4.764 4.340 0.000 0.000 0.276 78 R C -1.473 174.797 176.300 -0.051 0.000 0.978 78 R CA -1.476 54.625 56.100 0.000 0.000 0.939 78 R CB 0.575 30.818 30.300 -0.095 0.000 1.179 78 R HN 0.428 nan 8.270 nan 0.000 0.472 79 P HA -0.093 nan 4.420 nan 0.000 0.215 79 P C -0.297 176.861 177.300 -0.237 0.000 1.157 79 P CA 1.459 64.388 63.100 -0.286 0.000 0.868 79 P CB 0.202 31.548 31.700 -0.591 0.000 0.788 80 H N -1.890 117.266 119.070 0.142 0.000 2.679 80 H HA 0.326 4.882 4.556 0.000 0.000 0.367 80 H C 0.152 175.550 175.328 0.116 0.000 1.162 80 H CA -1.509 54.608 56.048 0.116 0.000 1.181 80 H CB 0.667 30.465 29.762 0.059 0.000 1.693 80 H HN 0.148 nan 8.280 nan 0.000 0.538 81 C N 1.079 120.508 119.300 0.215 0.000 2.595 81 C HA 0.160 4.620 4.460 0.000 0.000 0.384 81 C C 1.872 176.924 174.990 0.105 0.000 1.289 81 C CA -0.696 58.415 59.018 0.154 0.000 2.372 81 C CB 0.927 28.738 27.740 0.119 0.000 2.593 81 C HN 0.716 nan 8.230 nan 0.000 0.639 82 Q N 0.534 120.382 119.800 0.080 0.000 2.170 82 Q HA -0.173 4.168 4.340 0.000 0.000 0.203 82 Q C 2.161 178.186 176.000 0.041 0.000 0.976 82 Q CA 1.795 57.633 55.803 0.058 0.000 0.858 82 Q CB -0.425 28.340 28.738 0.046 0.000 0.907 82 Q HN 0.919 nan 8.270 nan 0.000 0.433 83 Q N -0.210 119.610 119.800 0.034 0.000 2.077 83 Q HA -0.148 4.193 4.340 0.000 0.000 0.206 83 Q C 2.196 178.199 176.000 0.006 0.000 0.989 83 Q CA 1.873 57.685 55.803 0.015 0.000 0.853 83 Q CB -0.468 28.273 28.738 0.005 0.000 0.907 83 Q HN 0.415 nan 8.270 nan 0.000 0.418 84 C N -1.178 118.123 119.300 0.001 0.000 2.457 84 C HA -0.037 4.423 4.460 0.000 0.000 0.278 84 C C 2.600 177.592 174.990 0.003 0.000 1.309 84 C CA 1.098 60.106 59.018 -0.017 0.000 1.735 84 C CB -1.049 26.661 27.740 -0.050 0.000 1.992 84 C HN 0.574 nan 8.230 nan 0.000 0.493 85 T N 0.791 115.363 114.554 0.030 0.000 2.720 85 T HA -0.221 4.129 4.350 0.000 0.000 0.268 85 T C 1.929 176.647 174.700 0.030 0.000 1.037 85 T CA 1.562 63.687 62.100 0.041 0.000 1.144 85 T CB -0.238 68.671 68.868 0.069 0.000 0.864 85 T HN 0.612 nan 8.240 nan 0.000 0.444 86 K N 0.894 121.310 120.400 0.026 0.000 2.002 86 K HA -0.133 4.187 4.320 0.000 0.000 0.209 86 K C 2.132 178.741 176.600 0.015 0.000 1.048 86 K CA 1.818 58.117 56.287 0.019 0.000 0.930 86 K CB -0.343 32.167 32.500 0.017 0.000 0.714 86 K HN 0.477 nan 8.250 nan 0.000 0.438 87 T N -2.505 112.055 114.554 0.011 0.000 3.215 87 T HA 0.180 4.531 4.350 0.000 0.000 0.254 87 T C 1.142 175.851 174.700 0.015 0.000 1.149 87 T CA 0.499 62.605 62.100 0.009 0.000 1.042 87 T CB 0.034 68.903 68.868 0.002 0.000 0.966 87 T HN 0.478 nan 8.240 nan 0.000 0.534 88 G N 1.075 109.888 108.800 0.021 0.000 2.148 88 G HA2 -0.283 3.677 3.960 0.000 0.000 0.254 88 G HA3 -0.283 3.677 3.960 0.000 0.000 0.254 88 G C 0.537 175.481 174.900 0.074 0.000 0.981 88 G CA 0.236 45.358 45.100 0.036 0.000 0.670 88 G HN 1.430 nan 8.290 nan 0.000 0.528 89 V N -3.051 116.888 119.914 0.042 0.000 3.043 89 V HA 0.773 4.893 4.120 0.000 0.000 0.357 89 V C 1.966 178.004 176.094 -0.094 0.000 1.372 89 V CA 0.692 63.004 62.300 0.020 0.000 1.214 89 V CB -0.103 31.687 31.823 -0.055 0.000 1.224 89 V HN 1.171 nan 8.190 nan 0.000 0.507 90 A N 1.667 124.454 122.820 -0.055 0.000 1.986 90 A HA -0.242 4.078 4.320 0.000 0.000 0.220 90 A C 2.056 179.326 177.584 -0.524 0.000 1.171 90 A CA 2.180 54.066 52.037 -0.251 0.000 0.640 90 A CB -0.943 17.968 19.000 -0.149 0.000 0.811 90 A HN 0.996 nan 8.150 nan 0.000 0.451 91 H N -0.903 117.977 119.070 -0.317 0.000 2.563 91 H HA 0.165 4.721 4.556 0.000 0.000 0.272 91 H C 1.104 176.344 175.328 -0.147 0.000 1.005 91 H CA 1.086 56.989 56.048 -0.243 0.000 1.171 91 H CB -0.402 29.290 29.762 -0.115 0.000 1.351 91 H HN 0.488 nan 8.280 nan 0.000 0.602 92 L N 0.190 121.032 121.223 -0.635 0.000 2.766 92 L HA 0.186 4.526 4.340 0.000 0.000 0.242 92 L C 0.615 177.410 176.870 -0.125 0.000 1.136 92 L CA -0.365 54.233 54.840 -0.403 0.000 0.933 92 L CB 0.719 42.508 42.059 -0.450 0.000 1.241 92 L HN 0.148 nan 8.230 nan 0.000 0.522 93 C N 2.992 122.195 119.300 -0.162 0.000 2.566 93 C HA 0.410 4.870 4.460 0.000 0.000 0.393 93 C C 0.087 175.114 174.990 0.062 0.000 1.309 93 C CA -0.071 58.892 59.018 -0.092 0.000 1.801 93 C CB -1.252 26.447 27.740 -0.068 0.000 2.493 93 C HN 0.516 nan 8.230 nan 0.000 0.575 94 H N 3.378 122.330 119.070 -0.196 0.000 3.064 94 H HA 0.364 4.921 4.556 0.000 0.000 0.352 94 H C -2.186 172.970 175.328 -0.286 0.000 1.260 94 H CA -0.660 55.307 56.048 -0.134 0.000 1.160 94 H CB 0.348 30.099 29.762 -0.018 0.000 1.879 94 H HN 0.585 nan 8.280 nan 0.000 0.544 95 Y N 0.951 121.268 120.300 0.027 0.000 2.387 95 Y HA 0.382 4.932 4.550 0.000 0.000 0.330 95 Y C 1.121 177.061 175.900 0.067 0.000 1.133 95 Y CA -0.997 57.093 58.100 -0.017 0.000 1.152 95 Y CB 1.615 40.079 38.460 0.006 0.000 1.215 95 Y HN 0.421 nan 8.280 nan 0.000 0.466 96 M N 1.600 121.310 119.600 0.183 0.000 2.242 96 M HA 0.078 4.558 4.480 0.000 0.000 0.344 96 M C 0.802 177.182 176.300 0.133 0.000 1.140 96 M CA 0.646 56.036 55.300 0.151 0.000 1.160 96 M CB 0.786 33.451 32.600 0.109 0.000 1.491 96 M HN 0.846 nan 8.290 nan 0.000 0.459 97 E N 0.631 120.892 120.200 0.101 0.000 2.453 97 E HA 0.094 4.444 4.350 0.000 0.000 0.211 97 E C -0.200 176.429 176.600 0.049 0.000 0.897 97 E CA 0.256 56.698 56.400 0.070 0.000 1.063 97 E CB 0.915 30.651 29.700 0.061 0.000 1.080 97 E HN 0.677 nan 8.360 nan 0.000 0.512 98 Q N -0.044 119.784 119.800 0.048 0.000 2.814 98 Q HA 0.298 4.638 4.340 0.000 0.000 0.283 98 Q C -0.317 175.713 176.000 0.050 0.000 1.071 98 Q CA -0.737 55.087 55.803 0.035 0.000 0.849 98 Q CB 1.632 30.377 28.738 0.011 0.000 1.437 98 Q HN 0.003 nan 8.270 nan 0.000 0.492 99 T N -3.012 111.572 114.554 0.051 0.000 2.874 99 T HA 0.065 4.415 4.350 0.000 0.000 0.281 99 T C 0.423 175.186 174.700 0.104 0.000 0.994 99 T CA -0.613 61.545 62.100 0.097 0.000 1.015 99 T CB 0.550 69.484 68.868 0.109 0.000 1.028 99 T HN 0.810 nan 8.240 nan 0.000 0.523 100 W N 1.653 122.964 121.300 0.019 0.000 2.290 100 W HA -0.234 4.427 4.660 0.001 0.000 0.323 100 W C 2.330 178.859 176.519 0.016 0.000 1.260 100 W CA 2.639 59.995 57.345 0.018 0.000 1.266 100 W CB -0.886 28.583 29.460 0.014 0.000 1.149 100 W HN 0.858 nan 8.180 nan 0.000 0.482 101 A N 0.179 122.942 122.820 -0.094 0.000 1.902 101 A HA -0.219 4.101 4.320 0.000 0.000 0.217 101 A C 1.828 179.224 177.584 -0.314 0.000 1.181 101 A CA 1.939 53.736 52.037 -0.400 0.000 0.623 101 A CB -0.903 18.147 19.000 0.084 0.000 0.818 101 A HN 0.561 nan 8.150 nan 0.000 0.443 102 E N -0.757 119.355 120.200 -0.147 0.000 2.106 102 E HA -0.194 4.156 4.350 0.000 0.000 0.192 102 E C 1.996 178.505 176.600 -0.151 0.000 0.984 102 E CA 1.178 57.511 56.400 -0.111 0.000 0.806 102 E CB -0.105 29.568 29.700 -0.045 0.000 0.750 102 E HN 0.704 nan 8.360 nan 0.000 0.458 103 E N 1.113 121.205 120.200 -0.180 0.000 2.072 103 E HA -0.152 4.198 4.350 0.000 0.000 0.191 103 E C 1.891 178.338 176.600 -0.256 0.000 0.985 103 E CA 1.254 57.550 56.400 -0.174 0.000 0.801 103 E CB -0.129 29.488 29.700 -0.137 0.000 0.750 103 E HN 0.247 nan 8.360 nan 0.000 0.452 104 A N 0.552 123.099 122.820 -0.456 0.000 1.877 104 A HA -0.217 4.103 4.320 0.000 0.000 0.216 104 A C 2.186 179.608 177.584 -0.270 0.000 1.186 104 A CA 1.866 53.628 52.037 -0.457 0.000 0.620 104 A CB -0.781 17.735 19.000 -0.806 0.000 0.822 104 A HN 0.304 nan 8.150 nan 0.000 0.443 105 E N 0.310 120.363 120.200 -0.245 0.000 2.049 105 E HA -0.232 4.118 4.350 0.000 0.000 0.198 105 E C 1.988 178.522 176.600 -0.110 0.000 1.007 105 E CA 2.011 58.323 56.400 -0.147 0.000 0.809 105 E CB -0.312 29.317 29.700 -0.119 0.000 0.749 105 E HN 0.560 nan 8.360 nan 0.000 0.450 106 K N -0.065 120.270 120.400 -0.108 0.000 2.059 106 K HA -0.231 4.089 4.320 0.000 0.000 0.212 106 K C 2.043 178.599 176.600 -0.074 0.000 1.050 106 K CA 1.779 58.019 56.287 -0.078 0.000 0.927 106 K CB -0.101 32.355 32.500 -0.072 0.000 0.714 106 K HN 0.099 nan 8.250 nan 0.000 0.447 107 E N 0.514 120.661 120.200 -0.089 0.000 2.110 107 E HA -0.173 4.177 4.350 0.000 0.000 0.193 107 E C 2.024 178.588 176.600 -0.060 0.000 0.988 107 E CA 0.742 57.099 56.400 -0.073 0.000 0.804 107 E CB -0.137 29.515 29.700 -0.080 0.000 0.745 107 E HN 0.194 nan 8.360 nan 0.000 0.458 108 L N 0.345 121.527 121.223 -0.068 0.000 2.046 108 L HA -0.164 4.177 4.340 0.000 0.000 0.208 108 L C 2.292 179.137 176.870 -0.041 0.000 1.077 108 L CA 1.089 55.898 54.840 -0.052 0.000 0.747 108 L CB -0.776 41.248 42.059 -0.057 0.000 0.896 108 L HN 0.126 nan 8.230 nan 0.000 0.432 109 L N -0.532 120.664 121.223 -0.044 0.000 2.056 109 L HA -0.188 4.152 4.340 0.000 0.000 0.207 109 L C 2.495 179.347 176.870 -0.030 0.000 1.078 109 L CA 1.589 56.409 54.840 -0.034 0.000 0.749 109 L CB -0.951 41.086 42.059 -0.036 0.000 0.901 109 L HN 0.281 nan 8.230 nan 0.000 0.433 110 K N -0.565 119.815 120.400 -0.034 0.000 2.148 110 K HA -0.179 4.141 4.320 0.000 0.000 0.204 110 K C 1.495 178.079 176.600 -0.026 0.000 1.050 110 K CA 1.433 57.702 56.287 -0.030 0.000 0.942 110 K CB 0.031 32.509 32.500 -0.036 0.000 0.724 110 K HN 0.266 nan 8.250 nan 0.000 0.446 111 D N 0.519 120.902 120.400 -0.027 0.000 2.117 111 D HA -0.137 4.503 4.640 0.000 0.000 0.198 111 D C 1.706 177.995 176.300 -0.018 0.000 0.982 111 D CA 0.965 54.952 54.000 -0.022 0.000 0.828 111 D CB -0.377 40.410 40.800 -0.022 0.000 0.967 111 D HN 0.224 nan 8.370 nan 0.000 0.464 112 N N 0.895 119.584 118.700 -0.018 0.000 2.142 112 N HA -0.166 4.575 4.740 0.000 0.000 0.186 112 N C 1.535 177.037 175.510 -0.014 0.000 1.023 112 N CA 1.205 54.246 53.050 -0.015 0.000 0.852 112 N CB 0.008 38.486 38.487 -0.016 0.000 0.998 112 N HN 0.255 nan 8.380 nan 0.000 0.424 113 E N 0.144 120.335 120.200 -0.015 0.000 2.031 113 E HA -0.191 4.160 4.350 0.000 0.000 0.193 113 E C 2.141 178.734 176.600 -0.012 0.000 0.994 113 E CA 0.948 57.340 56.400 -0.014 0.000 0.800 113 E CB -0.349 29.341 29.700 -0.015 0.000 0.752 113 E HN 0.429 nan 8.360 nan 0.000 0.447 114 L N 1.219 122.434 121.223 -0.014 0.000 2.013 114 L HA -0.234 4.106 4.340 0.000 0.000 0.212 114 L C 2.808 179.672 176.870 -0.010 0.000 1.073 114 L CA 1.728 56.560 54.840 -0.012 0.000 0.753 114 L CB -0.363 41.687 42.059 -0.014 0.000 0.890 114 L HN 0.126 nan 8.230 nan 0.000 0.432 115 K N 0.582 120.977 120.400 -0.010 0.000 2.057 115 K HA -0.228 4.092 4.320 0.000 0.000 0.207 115 K C 1.970 178.566 176.600 -0.007 0.000 1.049 115 K CA 1.819 58.101 56.287 -0.008 0.000 0.931 115 K CB -0.114 32.382 32.500 -0.008 0.000 0.714 115 K HN 0.413 nan 8.250 nan 0.000 0.440 116 K N 0.402 120.798 120.400 -0.007 0.000 2.148 116 K HA -0.111 4.209 4.320 0.000 0.000 0.204 116 K C 2.112 178.709 176.600 -0.006 0.000 1.050 116 K CA 0.668 56.951 56.287 -0.006 0.000 0.942 116 K CB -0.120 32.376 32.500 -0.007 0.000 0.724 116 K HN 0.027 nan 8.250 nan 0.000 0.446 117 L N 1.679 122.898 121.223 -0.007 0.000 2.093 117 L HA -0.104 4.236 4.340 0.000 0.000 0.208 117 L C 2.119 178.986 176.870 -0.005 0.000 1.085 117 L CA 1.521 56.357 54.840 -0.006 0.000 0.755 117 L CB -0.303 41.752 42.059 -0.007 0.000 0.904 117 L HN 0.039 nan 8.230 nan 0.000 0.435 118 R N -0.497 120.000 120.500 -0.005 0.000 2.096 118 R HA -0.183 4.157 4.340 0.000 0.000 0.235 118 R C 2.118 178.415 176.300 -0.004 0.000 1.127 118 R CA 1.475 57.572 56.100 -0.004 0.000 0.968 118 R CB -0.339 29.958 30.300 -0.004 0.000 0.861 118 R HN 0.617 nan 8.270 nan 0.000 0.440 119 E N 0.996 121.194 120.200 -0.004 0.000 2.031 119 E HA -0.273 4.077 4.350 0.000 0.000 0.193 119 E C 2.036 178.634 176.600 -0.003 0.000 0.994 119 E CA 1.172 57.570 56.400 -0.003 0.000 0.800 119 E CB -0.153 29.545 29.700 -0.003 0.000 0.752 119 E HN -0.001 nan 8.360 nan 0.000 0.447 120 R N 1.142 121.640 120.500 -0.003 0.000 2.080 120 R HA -0.125 4.216 4.340 0.000 0.000 0.236 120 R C 2.432 178.730 176.300 -0.003 0.000 1.137 120 R CA 1.964 58.062 56.100 -0.003 0.000 0.943 120 R CB -1.123 29.175 30.300 -0.004 0.000 0.846 120 R HN 0.202 nan 8.270 nan 0.000 0.431 121 V N 1.071 120.983 119.914 -0.003 0.000 2.282 121 V HA -0.298 3.823 4.120 0.000 0.000 0.249 121 V C 2.275 178.368 176.094 -0.002 0.000 1.057 121 V CA 2.319 64.617 62.300 -0.003 0.000 1.032 121 V CB -0.521 31.300 31.823 -0.003 0.000 0.645 121 V HN 0.284 nan 8.190 nan 0.000 0.447 122 K N 0.149 120.547 120.400 -0.002 0.000 2.044 122 K HA -0.178 4.143 4.320 0.000 0.000 0.210 122 K C 2.561 179.160 176.600 -0.002 0.000 1.049 122 K CA 1.837 58.122 56.287 -0.002 0.000 0.927 122 K CB -0.899 31.599 32.500 -0.002 0.000 0.713 122 K HN 0.411 nan 8.250 nan 0.000 0.443 123 S N -0.038 115.661 115.700 -0.002 0.000 2.359 123 S HA -0.099 4.371 4.470 0.000 0.000 0.224 123 S C 1.801 176.400 174.600 -0.002 0.000 1.035 123 S CA 1.252 59.451 58.200 -0.002 0.000 1.018 123 S CB -0.262 62.937 63.200 -0.002 0.000 0.876 123 S HN 0.250 nan 8.310 nan 0.000 0.448 124 L N 0.766 121.987 121.223 -0.002 0.000 2.027 124 L HA -0.078 4.262 4.340 0.000 0.000 0.206 124 L C 2.712 179.581 176.870 -0.002 0.000 1.074 124 L CA 1.610 56.449 54.840 -0.002 0.000 0.745 124 L CB -0.655 41.403 42.059 -0.002 0.000 0.898 124 L HN 0.378 nan 8.230 nan 0.000 0.433 125 E N -0.056 120.143 120.200 -0.002 0.000 2.085 125 E HA -0.248 4.102 4.350 0.000 0.000 0.194 125 E C 2.182 178.781 176.600 -0.001 0.000 0.994 125 E CA 0.952 57.351 56.400 -0.002 0.000 0.801 125 E CB -0.009 29.690 29.700 -0.002 0.000 0.743 125 E HN 0.183 nan 8.360 nan 0.000 0.453 126 K N 0.423 120.822 120.400 -0.001 0.000 2.209 126 K HA -0.094 4.226 4.320 0.000 0.000 0.204 126 K C 1.820 178.419 176.600 -0.001 0.000 1.048 126 K CA 1.191 57.477 56.287 -0.001 0.000 0.940 126 K CB -0.066 32.433 32.500 -0.001 0.000 0.729 126 K HN 0.094 nan 8.250 nan 0.000 0.451 127 T N 1.213 115.766 114.554 -0.001 0.000 2.985 127 T HA 0.028 4.378 4.350 0.000 0.000 0.266 127 T C 0.838 175.537 174.700 -0.001 0.000 1.076 127 T CA 0.163 62.262 62.100 -0.001 0.000 1.135 127 T CB 0.182 69.050 68.868 -0.001 0.000 0.890 127 T HN 0.016 nan 8.240 nan 0.000 0.480 128 L N 3.334 124.556 121.223 -0.001 0.000 2.672 128 L HA 0.292 4.633 4.340 0.000 0.000 0.238 128 L C 0.611 177.480 176.870 -0.001 0.000 1.392 128 L CA 0.489 55.328 54.840 -0.001 0.000 1.238 128 L CB -1.425 40.633 42.059 -0.001 0.000 1.548 128 L HN 0.448 nan 8.230 nan 0.000 0.423 129 S N -1.564 114.136 115.700 -0.001 0.000 4.709 129 S HA -0.027 4.444 4.470 0.000 0.000 0.036 129 S C -0.133 174.466 174.600 -0.001 0.000 0.861 129 S CA -0.548 57.651 58.200 -0.001 0.000 0.894 129 S CB -0.583 62.616 63.200 -0.001 0.000 0.325 129 S HN 0.432 nan 8.310 nan 0.000 0.805 130 K N 0.000 120.399 120.400 -0.001 0.000 2.780 130 K HA 0.000 4.320 4.320 0.000 0.000 0.191 130 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 130 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 130 K HN 0.000 nan 8.250 nan 0.000 0.543