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 2z21_1_A DATA FIRST_RESID 1 DATA SEQUENCE LGNFSQAcYN SAIQGSVLTS TcIRTNGGYN TSSIDLNSVI ENVDGSLKWQ DATA SEQUENCE GSNFIETcRN TQLAGSSELA AEcKTRAQQF VSTKINLDDH IAAIDGTLKY DATA SEQUENCE EL 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.780 176.870 -0.151 0.000 1.165 1 L CA 0.000 54.761 54.840 -0.131 0.000 0.813 1 L CB 0.000 42.011 42.059 -0.079 0.000 0.961 2 G N 1.549 110.264 108.800 -0.142 0.000 2.602 2 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.310 2 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.310 2 G C 0.409 175.316 174.900 0.012 0.000 1.183 2 G CA 0.612 45.665 45.100 -0.079 0.000 0.979 2 G HN 1.015 nan 8.290 nan 0.000 0.545 3 N N -0.503 118.215 118.700 0.029 0.000 2.747 3 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 3 N C 1.039 176.539 175.510 -0.016 0.000 1.107 3 N CA 1.772 54.810 53.050 -0.019 0.000 0.707 3 N CB -1.695 36.764 38.487 -0.046 0.000 1.054 3 N HN 1.312 nan 8.380 nan 0.000 0.555 4 F N 0.551 120.505 119.950 0.007 0.000 2.202 4 F HA -0.186 4.341 4.527 -0.000 0.000 0.301 4 F C 2.231 178.052 175.800 0.034 0.000 1.082 4 F CA 1.414 59.428 58.000 0.024 0.000 1.313 4 F CB -0.864 38.158 39.000 0.037 0.000 1.024 4 F HN 0.163 nan 8.300 nan 0.000 0.495 5 S N 0.854 115.833 115.700 -1.201 0.000 2.442 5 S HA -0.285 4.185 4.470 -0.000 0.000 0.236 5 S C 1.883 176.285 174.600 -0.330 0.000 1.007 5 S CA 0.999 58.636 58.200 -0.938 0.000 0.965 5 S CB -1.018 61.700 63.200 -0.805 0.000 0.773 5 S HN 0.852 nan 8.310 nan 0.000 0.504 6 Q N 0.521 120.194 119.800 -0.212 0.000 2.378 6 Q HA 0.319 4.659 4.340 -0.000 0.000 0.205 6 Q C 1.850 177.836 176.000 -0.023 0.000 0.954 6 Q CA 0.881 56.629 55.803 -0.091 0.000 0.901 6 Q CB -0.307 28.389 28.738 -0.070 0.000 0.981 6 Q HN 0.629 nan 8.270 nan 0.000 0.483 7 A N -0.179 122.643 122.820 0.002 0.000 2.303 7 A HA 0.289 4.609 4.320 -0.000 0.000 0.217 7 A C 0.392 178.056 177.584 0.133 0.000 1.205 7 A CA -0.143 51.937 52.037 0.072 0.000 0.875 7 A CB 0.316 19.366 19.000 0.083 0.000 0.910 7 A HN 0.441 nan 8.150 nan 0.000 0.501 8 c N -1.927 116.746 118.600 0.121 0.000 3.044 8 c HA 0.856 5.426 4.570 -0.000 0.000 0.315 8 c C -0.802 173.412 174.090 0.206 0.000 1.320 8 c CA -0.908 55.511 56.329 0.150 0.000 1.582 8 c CB 1.035 43.677 42.510 0.220 0.000 2.039 8 c HN 0.632 nan 8.230 nan 0.000 0.466 9 Y N -1.479 118.849 120.300 0.046 0.000 2.689 9 Y HA 0.578 5.127 4.550 -0.001 0.000 0.333 9 Y C -0.080 175.839 175.900 0.031 0.000 1.208 9 Y CA -1.002 57.107 58.100 0.016 0.000 1.055 9 Y CB 0.295 38.740 38.460 -0.025 0.000 1.304 9 Y HN 0.608 nan 8.280 nan 0.000 0.455 10 N N -0.647 118.149 118.700 0.160 0.000 2.747 10 N HA -0.176 4.563 4.740 -0.000 0.000 0.249 10 N C -0.903 174.628 175.510 0.034 0.000 1.107 10 N CA 0.893 53.986 53.050 0.072 0.000 0.707 10 N CB -1.436 37.064 38.487 0.022 0.000 1.054 10 N HN 0.678 nan 8.380 nan 0.000 0.555 11 S N -0.121 115.628 115.700 0.081 0.000 2.579 11 S HA 0.634 5.104 4.470 -0.000 0.000 0.275 11 S C 0.743 175.395 174.600 0.087 0.000 1.345 11 S CA 0.228 58.496 58.200 0.113 0.000 1.031 11 S CB 1.605 64.949 63.200 0.239 0.000 0.892 11 S HN 0.555 nan 8.310 nan 0.000 0.529 12 A N 2.014 124.877 122.820 0.072 0.000 2.606 12 A HA 0.734 5.053 4.320 -0.000 0.000 0.293 12 A C -1.409 176.206 177.584 0.052 0.000 1.082 12 A CA -0.634 51.437 52.037 0.057 0.000 0.685 12 A CB 1.037 20.060 19.000 0.039 0.000 1.284 12 A HN 0.606 nan 8.150 nan 0.000 0.408 13 I N 1.105 121.706 120.570 0.052 0.000 2.406 13 I HA 0.460 4.629 4.170 -0.000 0.000 0.290 13 I C -0.832 175.310 176.117 0.041 0.000 0.999 13 I CA -0.246 61.084 61.300 0.051 0.000 1.124 13 I CB 1.511 39.550 38.000 0.065 0.000 1.289 13 I HN 0.803 nan 8.210 nan 0.000 0.441 14 Q N 3.835 123.657 119.800 0.035 0.000 2.275 14 Q HA 0.627 4.967 4.340 -0.000 0.000 0.266 14 Q C 0.500 176.513 176.000 0.022 0.000 1.002 14 Q CA -0.353 55.465 55.803 0.025 0.000 0.761 14 Q CB 2.148 30.895 28.738 0.015 0.000 1.255 14 Q HN 0.902 nan 8.270 nan 0.000 0.446 15 G N 1.922 110.733 108.800 0.018 0.000 2.622 15 G HA2 -0.408 3.551 3.960 -0.000 0.000 0.307 15 G HA3 -0.408 3.551 3.960 -0.000 0.000 0.307 15 G C 0.734 175.652 174.900 0.030 0.000 1.226 15 G CA 0.632 45.732 45.100 0.001 0.000 0.997 15 G HN 1.113 nan 8.290 nan 0.000 0.551 16 S N -0.680 115.016 115.700 -0.006 0.000 2.597 16 S HA 0.546 5.016 4.470 -0.000 0.000 0.224 16 S C 0.356 175.010 174.600 0.089 0.000 0.955 16 S CA 0.641 58.885 58.200 0.073 0.000 0.933 16 S CB 0.693 63.833 63.200 -0.100 0.000 0.788 16 S HN 1.060 nan 8.310 nan 0.000 0.488 17 V N 2.845 122.786 119.914 0.046 0.000 2.370 17 V HA 0.454 4.574 4.120 -0.000 0.000 0.279 17 V C -0.319 175.790 176.094 0.024 0.000 1.029 17 V CA -0.831 61.486 62.300 0.028 0.000 0.870 17 V CB 1.216 33.044 31.823 0.008 0.000 0.984 17 V HN 0.526 nan 8.190 nan 0.000 0.451 18 L N 6.719 127.945 121.223 0.005 0.000 2.276 18 L HA 0.670 5.010 4.340 -0.000 0.000 0.286 18 L C 0.455 177.301 176.870 -0.039 0.000 1.061 18 L CA 0.614 55.437 54.840 -0.027 0.000 0.807 18 L CB 1.433 43.430 42.059 -0.103 0.000 1.177 18 L HN 0.845 nan 8.230 nan 0.000 0.429 19 T N 1.460 116.004 114.554 -0.017 0.000 2.856 19 T HA 0.808 5.158 4.350 -0.000 0.000 0.283 19 T C -0.265 174.432 174.700 -0.005 0.000 1.008 19 T CA -0.724 61.367 62.100 -0.015 0.000 0.997 19 T CB 1.589 70.456 68.868 -0.002 0.000 0.992 19 T HN 0.663 nan 8.240 nan 0.000 0.454 20 S N 0.301 115.993 115.700 -0.014 0.000 2.565 20 S HA 0.624 5.093 4.470 -0.000 0.000 0.269 20 S C -1.199 173.356 174.600 -0.075 0.000 1.153 20 S CA -0.711 57.485 58.200 -0.007 0.000 0.835 20 S CB 1.796 65.064 63.200 0.113 0.000 1.122 20 S HN 0.891 nan 8.310 nan 0.000 0.462 21 T N 2.616 117.031 114.554 -0.232 0.000 2.743 21 T HA 0.557 4.907 4.350 -0.000 0.000 0.292 21 T C -0.674 173.801 174.700 -0.375 0.000 0.972 21 T CA -0.253 61.629 62.100 -0.363 0.000 0.967 21 T CB -0.256 68.195 68.868 -0.694 0.000 0.926 21 T HN 0.633 nan 8.240 nan 0.000 0.459 22 c N 3.306 121.860 118.600 -0.077 0.000 2.561 22 c HA 0.579 5.149 4.570 -0.000 0.000 0.319 22 c C 0.714 174.890 174.090 0.144 0.000 1.198 22 c CA -1.296 55.063 56.329 0.050 0.000 1.665 22 c CB 0.842 43.405 42.510 0.087 0.000 2.258 22 c HN 0.931 nan 8.230 nan 0.000 0.493 23 I N 2.988 123.667 120.570 0.181 0.000 2.648 23 I HA 0.158 4.328 4.170 -0.000 0.000 0.284 23 I C 0.097 176.293 176.117 0.132 0.000 1.153 23 I CA 0.594 62.009 61.300 0.192 0.000 1.426 23 I CB 0.186 38.284 38.000 0.163 0.000 1.381 23 I HN 0.574 nan 8.210 nan 0.000 0.571 24 R N 4.608 125.182 120.500 0.122 0.000 2.460 24 R HA 0.241 4.581 4.340 -0.000 0.000 0.303 24 R C 0.952 177.286 176.300 0.057 0.000 0.968 24 R CA -0.268 55.875 56.100 0.071 0.000 0.889 24 R CB 1.543 31.869 30.300 0.043 0.000 1.123 24 R HN 0.738 nan 8.270 nan 0.000 0.455 25 T N -1.329 113.249 114.554 0.041 0.000 2.929 25 T HA -0.177 4.173 4.350 -0.000 0.000 0.271 25 T C 1.277 175.992 174.700 0.026 0.000 1.085 25 T CA 1.391 63.510 62.100 0.032 0.000 1.125 25 T CB -0.204 68.679 68.868 0.024 0.000 0.874 25 T HN 0.578 nan 8.240 nan 0.000 0.494 26 N N 1.977 120.689 118.700 0.020 0.000 2.550 26 N HA 0.135 4.875 4.740 -0.000 0.000 0.186 26 N C 1.536 177.056 175.510 0.018 0.000 1.110 26 N CA 0.955 54.013 53.050 0.012 0.000 0.912 26 N CB -0.703 37.784 38.487 0.000 0.000 0.968 26 N HN 0.654 nan 8.380 nan 0.000 0.448 27 G N -2.357 106.464 108.800 0.034 0.000 2.179 27 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.220 27 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.220 27 G C 0.361 175.306 174.900 0.074 0.000 0.990 27 G CA 0.084 45.214 45.100 0.050 0.000 0.646 27 G HN 0.805 nan 8.290 nan 0.000 0.517 28 G N -0.526 108.302 108.800 0.047 0.000 2.695 28 G HA2 0.858 4.817 3.960 -0.000 0.000 0.213 28 G HA3 0.858 4.817 3.960 -0.000 0.000 0.213 28 G C -0.362 174.620 174.900 0.136 0.000 1.406 28 G CA -0.228 44.880 45.100 0.012 0.000 1.049 28 G HN 1.417 nan 8.290 nan 0.000 0.573 29 Y N -2.513 117.826 120.300 0.064 0.000 2.609 29 Y HA 0.722 5.272 4.550 -0.001 0.000 0.336 29 Y C -1.195 174.723 175.900 0.029 0.000 1.129 29 Y CA -1.752 56.387 58.100 0.066 0.000 1.040 29 Y CB 1.496 40.028 38.460 0.121 0.000 1.310 29 Y HN 0.575 nan 8.280 nan 0.000 0.460 30 N N 0.233 119.047 118.700 0.189 0.000 2.336 30 N HA 0.484 5.224 4.740 -0.000 0.000 0.290 30 N C -1.637 173.928 175.510 0.093 0.000 1.058 30 N CA -0.429 52.674 53.050 0.088 0.000 0.865 30 N CB 2.141 40.651 38.487 0.040 0.000 1.581 30 N HN 0.924 nan 8.380 nan 0.000 0.480 31 T N 0.245 114.845 114.554 0.076 0.000 2.771 31 T HA 0.679 5.029 4.350 -0.000 0.000 0.291 31 T C 0.101 174.811 174.700 0.017 0.000 0.954 31 T CA -0.509 61.610 62.100 0.033 0.000 1.045 31 T CB 0.577 69.467 68.868 0.037 0.000 0.917 31 T HN 0.531 nan 8.240 nan 0.000 0.484 32 S N 1.896 117.598 115.700 0.004 0.000 2.732 32 S HA 0.899 5.369 4.470 -0.000 0.000 0.293 32 S C -0.691 173.902 174.600 -0.011 0.000 1.159 32 S CA -0.649 57.552 58.200 0.001 0.000 0.847 32 S CB 1.650 64.854 63.200 0.006 0.000 1.169 32 S HN 1.480 nan 8.310 nan 0.000 0.501 33 S N 0.037 115.730 115.700 -0.012 0.000 2.556 33 S HA 0.814 5.284 4.470 -0.000 0.000 0.271 33 S C -1.170 173.420 174.600 -0.017 0.000 1.135 33 S CA -0.786 57.403 58.200 -0.018 0.000 0.858 33 S CB 1.251 64.446 63.200 -0.008 0.000 1.114 33 S HN 1.239 nan 8.310 nan 0.000 0.468 34 I N 1.106 121.663 120.570 -0.022 0.000 2.656 34 I HA 0.430 4.600 4.170 -0.000 0.000 0.292 34 I C -1.843 174.279 176.117 0.008 0.000 1.144 34 I CA -0.455 60.841 61.300 -0.006 0.000 1.038 34 I CB 2.056 40.052 38.000 -0.008 0.000 1.244 34 I HN 0.837 nan 8.210 nan 0.000 0.420 35 D N 7.003 127.413 120.400 0.015 0.000 2.374 35 D HA 0.217 4.857 4.640 -0.000 0.000 0.240 35 D C 0.874 177.208 176.300 0.057 0.000 1.229 35 D CA 0.066 54.081 54.000 0.025 0.000 0.895 35 D CB 0.847 41.649 40.800 0.004 0.000 1.046 35 D HN 0.526 nan 8.370 nan 0.000 0.498 36 L N 3.350 124.639 121.223 0.110 0.000 2.456 36 L HA -0.072 4.268 4.340 -0.000 0.000 0.224 36 L C 1.883 178.913 176.870 0.267 0.000 1.148 36 L CA 0.248 55.193 54.840 0.175 0.000 0.825 36 L CB -0.365 41.807 42.059 0.187 0.000 0.937 36 L HN 0.345 nan 8.230 nan 0.000 0.450 37 N N 0.079 118.911 118.700 0.220 0.000 2.381 37 N HA -0.165 4.575 4.740 -0.000 0.000 0.182 37 N C 1.982 177.538 175.510 0.075 0.000 1.025 37 N CA 1.258 54.391 53.050 0.138 0.000 0.888 37 N CB 0.047 38.465 38.487 -0.115 0.000 0.965 37 N HN 0.345 nan 8.380 nan 0.000 0.438 38 S N -1.255 114.461 115.700 0.027 0.000 2.481 38 S HA -0.058 4.412 4.470 -0.000 0.000 0.231 38 S C 1.548 176.102 174.600 -0.076 0.000 0.996 38 S CA 1.071 59.252 58.200 -0.032 0.000 0.942 38 S CB -0.219 62.947 63.200 -0.057 0.000 0.768 38 S HN 0.207 nan 8.310 nan 0.000 0.520 39 V N -2.781 117.102 119.914 -0.052 0.000 3.382 39 V HA 0.565 4.685 4.120 -0.000 0.000 0.296 39 V C -0.043 176.071 176.094 0.033 0.000 1.529 39 V CA -0.632 61.591 62.300 -0.129 0.000 1.048 39 V CB -0.414 31.137 31.823 -0.454 0.000 0.878 39 V HN 0.389 nan 8.190 nan 0.000 0.442 40 I N 1.437 122.016 120.570 0.016 0.000 2.465 40 I HA 0.589 4.759 4.170 -0.000 0.000 0.291 40 I C -0.459 175.675 176.117 0.028 0.000 1.014 40 I CA -0.326 60.883 61.300 -0.152 0.000 1.093 40 I CB 2.263 39.919 38.000 -0.573 0.000 1.267 40 I HN 0.197 nan 8.210 nan 0.000 0.431 41 E N 4.719 124.887 120.200 -0.053 0.000 2.207 41 E HA 0.254 4.604 4.350 -0.000 0.000 0.270 41 E C -0.889 175.709 176.600 -0.003 0.000 0.927 41 E CA -0.835 55.582 56.400 0.028 0.000 0.799 41 E CB 1.590 31.295 29.700 0.008 0.000 1.172 41 E HN 0.502 nan 8.360 nan 0.000 0.404 42 N N 3.339 122.079 118.700 0.068 0.000 2.415 42 N HA 0.128 4.867 4.740 -0.000 0.000 0.246 42 N C -1.602 173.904 175.510 -0.006 0.000 1.078 42 N CA -0.237 52.829 53.050 0.028 0.000 0.942 42 N CB 0.953 39.480 38.487 0.066 0.000 1.140 42 N HN 0.155 nan 8.380 nan 0.000 0.501 43 V N 3.888 123.786 119.914 -0.026 0.000 2.294 43 V HA 0.187 4.307 4.120 -0.000 0.000 0.272 43 V C 0.351 176.428 176.094 -0.028 0.000 1.027 43 V CA -0.634 61.652 62.300 -0.023 0.000 0.823 43 V CB 0.436 32.248 31.823 -0.019 0.000 1.030 43 V HN 0.818 nan 8.190 nan 0.000 0.457 44 D N 4.319 124.699 120.400 -0.032 0.000 2.751 44 D HA -0.191 4.449 4.640 -0.000 0.000 0.233 44 D C 1.264 177.539 176.300 -0.043 0.000 1.149 44 D CA 2.125 56.102 54.000 -0.038 0.000 0.682 44 D CB -1.081 39.702 40.800 -0.027 0.000 1.068 44 D HN 1.285 nan 8.370 nan 0.000 0.429 45 G N -2.157 106.614 108.800 -0.049 0.000 2.213 45 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.236 45 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.236 45 G C 0.351 175.234 174.900 -0.029 0.000 0.991 45 G CA 0.301 45.375 45.100 -0.044 0.000 0.629 45 G HN 0.755 nan 8.290 nan 0.000 0.517 46 S N 0.813 116.490 115.700 -0.038 0.000 2.462 46 S HA 0.689 5.159 4.470 -0.000 0.000 0.294 46 S C 0.369 174.914 174.600 -0.093 0.000 1.144 46 S CA -0.613 57.554 58.200 -0.055 0.000 1.088 46 S CB 1.460 64.634 63.200 -0.044 0.000 1.009 46 S HN 0.444 nan 8.310 nan 0.000 0.484 47 L N 3.885 125.018 121.223 -0.151 0.000 2.410 47 L HA 0.386 4.726 4.340 -0.000 0.000 0.273 47 L C 0.385 177.080 176.870 -0.292 0.000 1.152 47 L CA 0.056 54.732 54.840 -0.273 0.000 0.855 47 L CB 0.178 41.994 42.059 -0.406 0.000 1.129 47 L HN 0.353 nan 8.230 nan 0.000 0.463 48 K N 2.478 122.693 120.400 -0.308 0.000 2.508 48 K HA 0.361 4.681 4.320 -0.000 0.000 0.260 48 K C -1.042 175.396 176.600 -0.271 0.000 0.949 48 K CA -0.707 55.437 56.287 -0.239 0.000 0.834 48 K CB 1.945 34.402 32.500 -0.072 0.000 1.365 48 K HN 0.335 nan 8.250 nan 0.000 0.437 49 W N 1.555 122.856 121.300 0.001 0.000 1.966 49 W HA 0.104 4.764 4.660 0.001 0.000 0.367 49 W C 0.770 177.275 176.519 -0.025 0.000 1.451 49 W CA 0.141 57.479 57.345 -0.012 0.000 1.538 49 W CB 0.346 29.803 29.460 -0.005 0.000 1.251 49 W HN 0.505 nan 8.180 nan 0.000 0.671 50 Q N -0.851 119.094 119.800 0.240 0.000 2.503 50 Q HA -0.149 4.191 4.340 -0.000 0.000 0.267 50 Q C -0.135 175.903 176.000 0.063 0.000 1.030 50 Q CA 1.347 57.219 55.803 0.115 0.000 1.041 50 Q CB -2.220 26.580 28.738 0.104 0.000 1.406 50 Q HN 0.850 nan 8.270 nan 0.000 0.524 51 G N -1.670 107.160 108.800 0.049 0.000 2.650 51 G HA2 0.741 4.701 3.960 -0.000 0.000 0.310 51 G HA3 0.741 4.701 3.960 -0.000 0.000 0.310 51 G C -1.126 173.784 174.900 0.016 0.000 1.270 51 G CA 0.254 45.367 45.100 0.022 0.000 0.810 51 G HN 0.146 nan 8.290 nan 0.000 0.493 52 S N -1.740 113.976 115.700 0.027 0.000 2.705 52 S HA 0.584 5.054 4.470 -0.000 0.000 0.280 52 S C -0.042 174.598 174.600 0.065 0.000 1.174 52 S CA -0.276 57.951 58.200 0.044 0.000 0.823 52 S CB 1.653 64.856 63.200 0.005 0.000 1.162 52 S HN 1.057 nan 8.310 nan 0.000 0.487 53 N N -0.223 118.506 118.700 0.049 0.000 2.901 53 N HA -0.204 4.536 4.740 -0.000 0.000 0.248 53 N C 0.562 176.054 175.510 -0.030 0.000 1.044 53 N CA 0.831 53.867 53.050 -0.023 0.000 0.847 53 N CB -1.658 36.816 38.487 -0.021 0.000 1.127 53 N HN 0.621 nan 8.380 nan 0.000 0.562 54 F N 0.637 120.556 119.950 -0.051 0.000 2.269 54 F HA -0.042 4.485 4.527 -0.000 0.000 0.301 54 F C 1.956 177.739 175.800 -0.029 0.000 1.082 54 F CA 1.068 59.038 58.000 -0.050 0.000 1.360 54 F CB -0.481 38.476 39.000 -0.071 0.000 1.041 54 F HN 0.301 nan 8.300 nan 0.000 0.512 55 I N -0.475 119.549 120.570 -0.909 0.000 2.614 55 I HA -0.144 4.026 4.170 -0.000 0.000 0.258 55 I C 1.739 177.704 176.117 -0.254 0.000 1.189 55 I CA 1.500 62.397 61.300 -0.672 0.000 1.462 55 I CB -0.813 36.806 38.000 -0.635 0.000 1.092 55 I HN 0.237 nan 8.210 nan 0.000 0.442 56 E N 1.374 121.468 120.200 -0.178 0.000 2.268 56 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 56 E C 1.240 177.816 176.600 -0.040 0.000 0.995 56 E CA 1.703 58.050 56.400 -0.088 0.000 0.836 56 E CB 0.030 29.688 29.700 -0.070 0.000 0.763 56 E HN 0.771 nan 8.360 nan 0.000 0.491 57 T N -3.147 111.391 114.554 -0.025 0.000 3.275 57 T HA 0.306 4.656 4.350 -0.000 0.000 0.298 57 T C 0.081 174.811 174.700 0.050 0.000 0.988 57 T CA -0.565 61.527 62.100 -0.013 0.000 0.936 57 T CB -0.355 68.479 68.868 -0.057 0.000 1.159 57 T HN -0.048 nan 8.240 nan 0.000 0.519 58 c N 1.797 120.474 118.600 0.128 0.000 2.913 58 c HA 0.979 5.549 4.570 -0.000 0.000 0.322 58 c C -0.219 174.010 174.090 0.232 0.000 1.292 58 c CA -1.220 55.262 56.329 0.254 0.000 1.649 58 c CB 2.089 44.777 42.510 0.297 0.000 2.139 58 c HN 0.863 nan 8.230 nan 0.000 0.475 59 R N 0.101 120.736 120.500 0.225 0.000 2.752 59 R HA 0.501 4.840 4.340 -0.000 0.000 0.271 59 R C -1.031 175.303 176.300 0.056 0.000 1.026 59 R CA -0.539 55.610 56.100 0.083 0.000 0.901 59 R CB 0.465 30.746 30.300 -0.031 0.000 1.243 59 R HN 0.655 nan 8.270 nan 0.000 0.463 60 N N 0.190 118.899 118.700 0.015 0.000 2.738 60 N HA -0.153 4.587 4.740 -0.000 0.000 0.249 60 N C -0.820 174.716 175.510 0.044 0.000 1.047 60 N CA 1.628 54.683 53.050 0.010 0.000 0.707 60 N CB -1.456 37.017 38.487 -0.024 0.000 0.937 60 N HN 0.869 nan 8.380 nan 0.000 0.545 61 T N -1.753 112.843 114.554 0.070 0.000 2.930 61 T HA 0.405 4.755 4.350 -0.000 0.000 0.306 61 T C 0.310 175.048 174.700 0.064 0.000 1.045 61 T CA -0.072 62.086 62.100 0.098 0.000 1.134 61 T CB 1.827 70.785 68.868 0.149 0.000 0.961 61 T HN 0.273 nan 8.240 nan 0.000 0.545 62 Q N 0.594 120.429 119.800 0.059 0.000 2.435 62 Q HA 0.505 4.845 4.340 -0.000 0.000 0.282 62 Q C -1.629 174.401 176.000 0.050 0.000 1.020 62 Q CA -1.098 54.733 55.803 0.046 0.000 0.820 62 Q CB 2.450 31.209 28.738 0.034 0.000 1.436 62 Q HN 0.665 nan 8.270 nan 0.000 0.395 63 L N 1.534 122.789 121.223 0.055 0.000 2.276 63 L HA 0.699 5.039 4.340 -0.000 0.000 0.286 63 L C -1.116 175.786 176.870 0.055 0.000 1.061 63 L CA 0.135 55.015 54.840 0.066 0.000 0.807 63 L CB 1.053 43.163 42.059 0.085 0.000 1.177 63 L HN 0.729 nan 8.230 nan 0.000 0.429 64 A N 4.297 127.149 122.820 0.053 0.000 2.303 64 A HA 0.749 5.069 4.320 -0.000 0.000 0.320 64 A C 0.601 178.211 177.584 0.044 0.000 1.192 64 A CA 0.146 52.207 52.037 0.041 0.000 0.821 64 A CB 0.367 19.386 19.000 0.031 0.000 1.188 64 A HN 1.456 nan 8.150 nan 0.000 0.492 65 G N 1.723 110.544 108.800 0.035 0.000 2.564 65 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.273 65 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.273 65 G C 1.202 176.126 174.900 0.040 0.000 1.242 65 G CA 0.533 45.651 45.100 0.029 0.000 0.951 65 G HN 1.283 nan 8.290 nan 0.000 0.564 66 S N 0.042 115.755 115.700 0.022 0.000 2.470 66 S HA 0.243 4.713 4.470 -0.000 0.000 0.225 66 S C 2.021 176.648 174.600 0.045 0.000 1.006 66 S CA 1.785 59.991 58.200 0.011 0.000 0.934 66 S CB -0.107 63.061 63.200 -0.055 0.000 0.778 66 S HN 1.822 nan 8.310 nan 0.000 0.517 67 S N -0.507 115.238 115.700 0.075 0.000 2.904 67 S HA 0.289 4.758 4.470 -0.000 0.000 0.260 67 S C -0.432 174.289 174.600 0.202 0.000 1.000 67 S CA -0.549 57.761 58.200 0.183 0.000 1.274 67 S CB 0.111 63.346 63.200 0.057 0.000 1.196 67 S HN 0.266 nan 8.310 nan 0.000 0.678 68 E N 1.743 122.018 120.200 0.124 0.000 2.146 68 E HA 0.489 4.839 4.350 -0.000 0.000 0.282 68 E C -0.943 175.697 176.600 0.066 0.000 0.989 68 E CA -0.780 55.672 56.400 0.087 0.000 0.799 68 E CB 0.875 30.607 29.700 0.052 0.000 1.088 68 E HN 0.381 nan 8.360 nan 0.000 0.397 69 L N 4.360 125.599 121.223 0.027 0.000 2.281 69 L HA 0.539 4.879 4.340 -0.000 0.000 0.285 69 L C -0.925 175.919 176.870 -0.044 0.000 1.074 69 L CA 0.080 54.908 54.840 -0.020 0.000 0.817 69 L CB 0.797 42.792 42.059 -0.107 0.000 1.168 69 L HN 0.548 nan 8.230 nan 0.000 0.434 70 A N 4.479 127.295 122.820 -0.008 0.000 2.340 70 A HA 1.012 5.332 4.320 -0.000 0.000 0.331 70 A C -0.601 176.995 177.584 0.021 0.000 1.140 70 A CA 0.108 52.143 52.037 -0.003 0.000 0.801 70 A CB 1.342 20.350 19.000 0.012 0.000 1.234 70 A HN 1.353 nan 8.150 nan 0.000 0.469 71 A N 1.349 124.187 122.820 0.029 0.000 2.564 71 A HA 0.736 5.056 4.320 -0.000 0.000 0.291 71 A C -1.305 176.334 177.584 0.091 0.000 1.102 71 A CA -0.633 51.451 52.037 0.079 0.000 0.660 71 A CB 0.802 19.886 19.000 0.141 0.000 1.283 71 A HN 0.735 nan 8.150 nan 0.000 0.430 72 E N -0.298 119.986 120.200 0.140 0.000 2.158 72 E HA 0.566 4.916 4.350 -0.000 0.000 0.271 72 E C -1.377 175.455 176.600 0.386 0.000 0.911 72 E CA -0.363 56.169 56.400 0.220 0.000 0.767 72 E CB 1.762 31.548 29.700 0.142 0.000 1.120 72 E HN 0.619 nan 8.360 nan 0.000 0.405 73 c N 2.664 121.444 118.600 0.300 0.000 2.712 73 c HA 0.387 4.957 4.570 -0.000 0.000 0.308 73 c C -0.241 173.744 174.090 -0.175 0.000 1.201 73 c CA -1.092 55.309 56.329 0.120 0.000 1.554 73 c CB 1.343 43.892 42.510 0.067 0.000 2.117 73 c HN 0.680 nan 8.230 nan 0.000 0.480 74 K N 1.759 121.864 120.400 -0.492 0.000 2.298 74 K HA 0.380 4.700 4.320 -0.000 0.000 0.280 74 K C 0.681 177.119 176.600 -0.271 0.000 1.032 74 K CA 0.130 56.043 56.287 -0.623 0.000 0.958 74 K CB 0.924 33.008 32.500 -0.694 0.000 0.978 74 K HN 0.896 nan 8.250 nan 0.000 0.472 75 T N -0.365 114.064 114.554 -0.207 0.000 2.726 75 T HA 0.099 4.449 4.350 -0.000 0.000 0.294 75 T C 1.292 175.927 174.700 -0.109 0.000 1.013 75 T CA -0.427 61.603 62.100 -0.117 0.000 0.996 75 T CB 0.801 69.622 68.868 -0.078 0.000 1.016 75 T HN 0.536 nan 8.240 nan 0.000 0.529 76 R N 0.489 120.946 120.500 -0.071 0.000 2.127 76 R HA -0.045 4.295 4.340 -0.000 0.000 0.238 76 R C 2.354 178.619 176.300 -0.057 0.000 1.134 76 R CA 1.271 57.336 56.100 -0.059 0.000 0.975 76 R CB -0.736 29.540 30.300 -0.039 0.000 0.865 76 R HN 0.812 nan 8.270 nan 0.000 0.447 77 A N 0.649 123.436 122.820 -0.054 0.000 2.259 77 A HA -0.022 4.298 4.320 -0.000 0.000 0.208 77 A C 0.129 177.678 177.584 -0.058 0.000 1.201 77 A CA 0.121 52.132 52.037 -0.045 0.000 0.824 77 A CB 0.259 19.240 19.000 -0.031 0.000 0.838 77 A HN 0.254 nan 8.150 nan 0.000 0.485 78 Q N -1.235 118.507 119.800 -0.097 0.000 2.506 78 Q HA -0.183 4.157 4.340 -0.000 0.000 0.268 78 Q C -0.573 175.345 176.000 -0.138 0.000 1.002 78 Q CA 1.278 57.001 55.803 -0.133 0.000 1.052 78 Q CB -2.362 26.330 28.738 -0.077 0.000 1.383 78 Q HN 0.906 nan 8.270 nan 0.000 0.537 79 Q N -0.605 119.118 119.800 -0.128 0.000 2.306 79 Q HA 0.641 4.981 4.340 -0.000 0.000 0.265 79 Q C -0.383 175.546 176.000 -0.119 0.000 1.022 79 Q CA -0.625 55.144 55.803 -0.058 0.000 0.853 79 Q CB 1.000 29.741 28.738 0.004 0.000 1.327 79 Q HN 0.059 nan 8.270 nan 0.000 0.449 80 F N 1.398 121.350 119.950 0.003 0.000 2.412 80 F HA 0.315 4.842 4.527 -0.000 0.000 0.348 80 F C 0.382 176.184 175.800 0.003 0.000 1.102 80 F CA -0.479 57.523 58.000 0.005 0.000 1.196 80 F CB 1.004 40.007 39.000 0.005 0.000 1.144 80 F HN 0.234 nan 8.300 nan 0.000 0.541 81 V N -0.499 119.516 119.914 0.168 0.000 3.001 81 V HA 0.662 4.782 4.120 -0.000 0.000 0.314 81 V C -0.326 175.835 176.094 0.113 0.000 1.099 81 V CA -0.941 61.423 62.300 0.106 0.000 0.989 81 V CB 1.618 33.468 31.823 0.045 0.000 1.040 81 V HN 0.595 nan 8.190 nan 0.000 0.434 82 S N 1.456 117.200 115.700 0.073 0.000 2.562 82 S HA 0.696 5.165 4.470 -0.000 0.000 0.275 82 S C -0.019 174.600 174.600 0.031 0.000 1.281 82 S CA -0.088 58.145 58.200 0.055 0.000 1.045 82 S CB 1.164 64.386 63.200 0.037 0.000 0.962 82 S HN 1.185 nan 8.310 nan 0.000 0.503 83 T N 1.877 116.442 114.554 0.020 0.000 2.843 83 T HA 0.666 5.016 4.350 -0.000 0.000 0.302 83 T C -1.963 172.717 174.700 -0.033 0.000 1.232 83 T CA -0.887 61.206 62.100 -0.012 0.000 1.009 83 T CB 0.979 69.831 68.868 -0.026 0.000 1.254 83 T HN 0.759 nan 8.240 nan 0.000 0.504 84 K N 1.869 122.235 120.400 -0.056 0.000 2.555 84 K HA 0.824 5.143 4.320 -0.000 0.000 0.279 84 K C -1.703 174.835 176.600 -0.103 0.000 0.986 84 K CA -1.071 55.174 56.287 -0.069 0.000 0.880 84 K CB 2.203 34.687 32.500 -0.027 0.000 1.474 84 K HN 0.614 nan 8.250 nan 0.000 0.433 85 I N 0.828 121.328 120.570 -0.116 0.000 2.775 85 I HA 0.264 4.433 4.170 -0.000 0.000 0.295 85 I C -1.826 174.290 176.117 -0.002 0.000 1.287 85 I CA -0.754 60.468 61.300 -0.130 0.000 1.029 85 I CB 2.451 40.214 38.000 -0.394 0.000 1.282 85 I HN 0.778 nan 8.210 nan 0.000 0.426 86 N N 6.991 125.770 118.700 0.131 0.000 2.439 86 N HA 0.282 5.022 4.740 -0.000 0.000 0.243 86 N C 0.687 176.446 175.510 0.416 0.000 1.088 86 N CA -0.059 53.120 53.050 0.215 0.000 0.940 86 N CB 0.724 39.316 38.487 0.175 0.000 1.180 86 N HN 0.692 nan 8.380 nan 0.000 0.505 87 L N 1.538 123.005 121.223 0.407 0.000 2.187 87 L HA -0.126 4.214 4.340 -0.000 0.000 0.213 87 L C 1.104 178.299 176.870 0.541 0.000 1.100 87 L CA 0.764 55.957 54.840 0.590 0.000 0.765 87 L CB -0.137 42.191 42.059 0.449 0.000 0.904 87 L HN 0.415 nan 8.230 nan 0.000 0.437 88 D N 0.154 120.795 120.400 0.401 0.000 2.351 88 D HA -0.159 4.481 4.640 -0.000 0.000 0.216 88 D C 1.597 177.929 176.300 0.054 0.000 0.968 88 D CA 0.793 54.926 54.000 0.221 0.000 0.899 88 D CB -0.094 40.744 40.800 0.063 0.000 0.907 88 D HN 0.321 nan 8.370 nan 0.000 0.514 89 D N -0.595 119.838 120.400 0.055 0.000 2.123 89 D HA -0.128 4.512 4.640 -0.000 0.000 0.196 89 D C 1.200 177.013 176.300 -0.812 0.000 0.992 89 D CA 1.302 55.124 54.000 -0.296 0.000 0.833 89 D CB -0.013 40.731 40.800 -0.094 0.000 0.954 89 D HN 0.461 nan 8.370 nan 0.000 0.455 90 H N -2.267 116.502 119.070 -0.501 0.000 3.787 90 H HA 0.244 4.800 4.556 -0.000 0.000 0.262 90 H C -0.213 174.903 175.328 -0.354 0.000 1.181 90 H CA -0.424 55.208 56.048 -0.693 0.000 1.159 90 H CB 1.374 30.337 29.762 -1.333 0.000 1.563 90 H HN -0.081 nan 8.280 nan 0.000 0.699 91 I N 2.089 122.681 120.570 0.037 0.000 2.325 91 I HA 0.518 4.688 4.170 -0.000 0.000 0.291 91 I C 0.474 176.693 176.117 0.170 0.000 1.019 91 I CA -0.306 61.055 61.300 0.102 0.000 1.302 91 I CB 0.479 38.483 38.000 0.007 0.000 1.401 91 I HN 0.113 nan 8.210 nan 0.000 0.485 92 A N 5.438 128.314 122.820 0.094 0.000 2.350 92 A HA 0.947 5.266 4.320 -0.000 0.000 0.318 92 A C -0.526 177.138 177.584 0.133 0.000 1.132 92 A CA -0.660 51.451 52.037 0.123 0.000 0.811 92 A CB 1.661 20.680 19.000 0.033 0.000 1.313 92 A HN 0.758 nan 8.150 nan 0.000 0.454 93 A N 1.047 123.954 122.820 0.145 0.000 2.318 93 A HA 0.667 4.986 4.320 -0.000 0.000 0.317 93 A C -0.827 176.800 177.584 0.072 0.000 1.159 93 A CA -0.353 51.752 52.037 0.114 0.000 0.799 93 A CB 0.330 19.421 19.000 0.152 0.000 1.194 93 A HN 0.588 nan 8.150 nan 0.000 0.479 94 I N 2.532 123.134 120.570 0.053 0.000 2.410 94 I HA 0.260 4.430 4.170 -0.000 0.000 0.286 94 I C 0.137 176.277 176.117 0.038 0.000 1.009 94 I CA -0.021 61.303 61.300 0.039 0.000 1.111 94 I CB 0.982 38.999 38.000 0.027 0.000 1.262 94 I HN 0.893 nan 8.210 nan 0.000 0.443 95 D N 5.448 125.871 120.400 0.038 0.000 2.701 95 D HA -0.202 4.438 4.640 -0.000 0.000 0.235 95 D C 1.192 177.518 176.300 0.042 0.000 1.155 95 D CA 1.721 55.743 54.000 0.037 0.000 0.649 95 D CB -0.657 40.159 40.800 0.026 0.000 1.050 95 D HN 1.163 nan 8.370 nan 0.000 0.425 96 G N -1.734 107.100 108.800 0.056 0.000 2.157 96 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.239 96 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.239 96 G C 0.409 175.338 174.900 0.049 0.000 0.982 96 G CA 0.352 45.490 45.100 0.062 0.000 0.650 96 G HN 0.704 nan 8.290 nan 0.000 0.527 97 T N 1.078 115.658 114.554 0.044 0.000 2.824 97 T HA 0.608 4.958 4.350 -0.000 0.000 0.282 97 T C 0.378 175.099 174.700 0.035 0.000 0.993 97 T CA -0.537 61.583 62.100 0.033 0.000 0.967 97 T CB 1.701 70.584 68.868 0.026 0.000 0.960 97 T HN 0.349 nan 8.240 nan 0.000 0.441 98 L N 3.902 125.136 121.223 0.018 0.000 2.410 98 L HA 0.430 4.770 4.340 -0.000 0.000 0.273 98 L C 0.528 177.409 176.870 0.018 0.000 1.152 98 L CA 0.125 54.965 54.840 -0.001 0.000 0.855 98 L CB 0.287 42.303 42.059 -0.071 0.000 1.129 98 L HN 0.406 nan 8.230 nan 0.000 0.463 99 K N 2.651 123.072 120.400 0.035 0.000 2.477 99 K HA 0.329 4.649 4.320 -0.000 0.000 0.255 99 K C -1.446 175.217 176.600 0.104 0.000 0.952 99 K CA -0.998 55.328 56.287 0.065 0.000 0.826 99 K CB 2.528 35.057 32.500 0.049 0.000 1.331 99 K HN 0.231 nan 8.250 nan 0.000 0.437 100 Y N 1.813 122.115 120.300 0.004 0.000 2.335 100 Y HA 0.138 4.689 4.550 0.000 0.000 0.331 100 Y C -0.366 175.530 175.900 -0.006 0.000 1.094 100 Y CA 0.284 58.385 58.100 0.001 0.000 1.253 100 Y CB 0.881 39.347 38.460 0.010 0.000 1.203 100 Y HN 0.477 nan 8.280 nan 0.000 0.508 101 E N 6.020 125.897 120.200 -0.538 0.000 2.227 101 E HA 0.454 4.804 4.350 -0.000 0.000 0.268 101 E C -0.803 175.487 176.600 -0.516 0.000 0.907 101 E CA -0.857 55.311 56.400 -0.387 0.000 0.786 101 E CB 1.892 31.458 29.700 -0.223 0.000 1.191 101 E HN 0.858 nan 8.360 nan 0.000 0.411 102 L N 0.000 121.065 121.223 -0.263 0.000 2.949 102 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 102 L CA 0.000 54.741 54.840 -0.165 0.000 0.813 102 L CB 0.000 42.013 42.059 -0.077 0.000 0.961 102 L HN 0.000 nan 8.230 nan 0.000 0.502