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 1tvx_1_C DATA FIRST_RESID 23 DATA SEQUENCE LRcLcIKTTS GIHPKNIQSL EVIGKGTHcN QVEVIATLKD GRKIcLDPDA DATA SEQUENCE PRIKKIVQKK LAGD 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 23 L HA 0.000 nan 4.340 nan 0.000 0.249 23 L C 0.000 176.871 176.870 0.001 0.000 1.165 23 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 23 L CB 0.000 42.060 42.059 0.001 0.000 0.961 24 R N 1.933 122.447 120.500 0.023 0.000 3.768 24 R HA 0.685 5.026 4.340 0.001 0.000 0.220 24 R C -0.883 175.457 176.300 0.068 0.000 1.021 24 R CA -0.328 55.821 56.100 0.081 0.000 0.793 24 R CB -0.037 30.337 30.300 0.123 0.000 1.507 24 R HN 0.512 nan 8.270 nan 0.000 0.397 25 c N 1.664 120.312 118.600 0.080 0.000 2.651 25 c HA 0.155 4.726 4.570 0.001 0.000 0.410 25 c C 1.710 175.819 174.090 0.032 0.000 1.372 25 c CA -0.260 56.097 56.329 0.048 0.000 1.707 25 c CB -0.402 42.134 42.510 0.043 0.000 2.501 25 c HN 0.547 nan 8.230 nan 0.000 0.598 26 L N 3.980 125.217 121.223 0.023 0.000 2.270 26 L HA 0.176 4.517 4.340 0.001 0.000 0.210 26 L C 1.057 177.935 176.870 0.013 0.000 1.104 26 L CA 1.482 56.332 54.840 0.016 0.000 0.804 26 L CB -0.052 42.015 42.059 0.013 0.000 0.937 26 L HN 0.728 nan 8.230 nan 0.000 0.450 27 c N 0.807 119.415 118.600 0.013 0.000 2.200 27 c HA 0.318 4.888 4.570 0.001 0.000 0.328 27 c C 1.735 175.832 174.090 0.011 0.000 1.148 27 c CA -0.833 55.503 56.329 0.010 0.000 1.624 27 c CB -0.477 42.038 42.510 0.008 0.000 2.167 27 c HN 0.326 nan 8.230 nan 0.000 0.484 28 I N 1.610 122.187 120.570 0.010 0.000 3.081 28 I HA 0.129 4.300 4.170 0.001 0.000 0.274 28 I C 0.943 177.065 176.117 0.008 0.000 1.178 28 I CA 0.997 62.304 61.300 0.010 0.000 1.460 28 I CB -0.314 37.693 38.000 0.011 0.000 1.137 28 I HN 0.441 nan 8.210 nan 0.000 0.443 29 K N 1.177 121.582 120.400 0.007 0.000 2.244 29 K HA 0.461 4.781 4.320 0.001 0.000 0.260 29 K C -0.070 176.533 176.600 0.006 0.000 0.951 29 K CA -0.238 56.053 56.287 0.006 0.000 0.826 29 K CB 1.686 34.190 32.500 0.006 0.000 1.108 29 K HN 0.165 nan 8.250 nan 0.000 0.433 30 T N -2.070 112.487 114.554 0.005 0.000 2.907 30 T HA 0.714 5.065 4.350 0.001 0.000 0.290 30 T C -0.431 174.272 174.700 0.004 0.000 1.066 30 T CA -0.788 61.314 62.100 0.004 0.000 1.012 30 T CB 1.912 70.782 68.868 0.003 0.000 1.184 30 T HN 0.346 nan 8.240 nan 0.000 0.522 31 T N -0.759 113.797 114.554 0.004 0.000 2.896 31 T HA 0.599 4.949 4.350 0.001 0.000 0.297 31 T C 0.339 175.040 174.700 0.003 0.000 1.108 31 T CA -0.044 62.059 62.100 0.004 0.000 1.004 31 T CB 1.579 70.451 68.868 0.007 0.000 1.159 31 T HN 1.052 nan 8.240 nan 0.000 0.499 32 S N 0.775 116.476 115.700 0.003 0.000 2.780 32 S HA 0.353 4.823 4.470 0.001 0.000 0.248 32 S C 0.939 175.539 174.600 0.000 0.000 1.036 32 S CA 0.135 58.334 58.200 -0.000 0.000 1.061 32 S CB 0.445 63.644 63.200 -0.002 0.000 1.037 32 S HN 0.943 nan 8.310 nan 0.000 0.584 33 G N 1.682 110.486 108.800 0.006 0.000 4.975 33 G HA2 0.584 4.544 3.960 0.001 0.000 0.312 33 G HA3 0.584 4.544 3.960 0.001 0.000 0.312 33 G C -0.601 174.313 174.900 0.024 0.000 1.425 33 G CA -0.415 44.693 45.100 0.012 0.000 1.076 33 G HN 0.523 nan 8.290 nan 0.000 0.586 34 I N -0.243 120.340 120.570 0.021 0.000 2.648 34 I HA 0.495 4.666 4.170 0.001 0.000 0.304 34 I C -0.576 175.574 176.117 0.055 0.000 1.009 34 I CA -1.228 60.098 61.300 0.042 0.000 1.114 34 I CB 2.211 40.230 38.000 0.030 0.000 1.293 34 I HN 0.156 nan 8.210 nan 0.000 0.449 35 H N 7.518 126.589 119.070 0.001 0.000 2.502 35 H HA 0.322 4.878 4.556 0.000 0.000 0.327 35 H C -1.968 173.361 175.328 0.001 0.000 1.099 35 H CA -1.796 54.252 56.048 0.001 0.000 1.323 35 H CB 2.018 31.780 29.762 0.001 0.000 1.450 35 H HN 0.402 nan 8.280 nan 0.000 0.502 36 P HA -0.151 nan 4.420 nan 0.000 0.222 36 P C 1.338 178.699 177.300 0.102 0.000 1.147 36 P CA 0.763 63.839 63.100 -0.040 0.000 0.790 36 P CB 0.477 32.101 31.700 -0.126 0.000 0.780 37 K N 0.136 120.744 120.400 0.348 0.000 2.152 37 K HA -0.092 4.229 4.320 0.001 0.000 0.206 37 K C 1.565 178.239 176.600 0.122 0.000 1.048 37 K CA 0.934 57.367 56.287 0.244 0.000 0.933 37 K CB -0.439 32.194 32.500 0.223 0.000 0.721 37 K HN 0.184 nan 8.250 nan 0.000 0.447 38 N N 0.365 119.141 118.700 0.126 0.000 2.446 38 N HA -0.003 4.737 4.740 0.001 0.000 0.179 38 N C 0.629 176.165 175.510 0.044 0.000 1.054 38 N CA 0.307 53.396 53.050 0.065 0.000 0.905 38 N CB 0.331 38.855 38.487 0.062 0.000 0.973 38 N HN 0.178 nan 8.380 nan 0.000 0.448 39 I N 1.363 121.959 120.570 0.044 0.000 2.441 39 I HA 0.016 4.187 4.170 0.001 0.000 0.287 39 I C 1.678 177.808 176.117 0.021 0.000 1.049 39 I CA -0.071 61.245 61.300 0.026 0.000 1.381 39 I CB 1.520 39.530 38.000 0.017 0.000 1.409 39 I HN 0.022 nan 8.210 nan 0.000 0.523 40 Q N 4.712 124.522 119.800 0.015 0.000 2.304 40 Q HA 0.049 4.389 4.340 0.001 0.000 0.204 40 Q C 0.156 176.161 176.000 0.009 0.000 0.936 40 Q CA 0.761 56.571 55.803 0.012 0.000 0.878 40 Q CB 0.682 29.426 28.738 0.010 0.000 0.983 40 Q HN 0.838 nan 8.270 nan 0.000 0.516 41 S N -0.943 114.761 115.700 0.007 0.000 2.596 41 S HA 0.680 5.151 4.470 0.001 0.000 0.270 41 S C -1.076 173.527 174.600 0.004 0.000 1.155 41 S CA -0.978 57.225 58.200 0.005 0.000 0.827 41 S CB 1.456 64.659 63.200 0.005 0.000 1.130 41 S HN 0.168 nan 8.310 nan 0.000 0.467 42 L N 0.598 121.823 121.223 0.003 0.000 2.371 42 L HA 0.748 5.089 4.340 0.001 0.000 0.262 42 L C -0.641 176.230 176.870 0.002 0.000 1.006 42 L CA -0.511 54.330 54.840 0.002 0.000 0.818 42 L CB 2.174 44.233 42.059 -0.000 0.000 1.354 42 L HN 0.909 nan 8.230 nan 0.000 0.415 43 E N 1.007 121.208 120.200 0.002 0.000 2.234 43 E HA 0.632 4.982 4.350 0.001 0.000 0.266 43 E C -1.834 174.767 176.600 0.002 0.000 0.877 43 E CA -0.636 55.765 56.400 0.002 0.000 0.758 43 E CB 2.310 32.012 29.700 0.003 0.000 1.170 43 E HN 0.334 nan 8.360 nan 0.000 0.415 44 V N 6.086 126.000 119.914 0.001 0.000 2.409 44 V HA 0.454 4.575 4.120 0.001 0.000 0.291 44 V C -0.323 175.772 176.094 0.001 0.000 1.020 44 V CA -0.574 61.727 62.300 0.000 0.000 0.848 44 V CB 1.131 32.953 31.823 -0.001 0.000 0.990 44 V HN 0.594 nan 8.190 nan 0.000 0.430 45 I N 3.834 124.405 120.570 0.002 0.000 2.436 45 I HA 0.628 4.799 4.170 0.001 0.000 0.289 45 I C 0.948 177.066 176.117 0.002 0.000 1.010 45 I CA -0.288 61.013 61.300 0.003 0.000 1.098 45 I CB 1.841 39.844 38.000 0.005 0.000 1.266 45 I HN 0.675 nan 8.210 nan 0.000 0.434 46 G N 4.586 113.387 108.800 0.001 0.000 2.616 46 G HA2 0.323 4.283 3.960 0.001 0.000 0.268 46 G HA3 0.323 4.283 3.960 0.001 0.000 0.268 46 G C -0.295 174.605 174.900 -0.002 0.000 1.213 46 G CA -0.701 44.399 45.100 -0.001 0.000 0.926 46 G HN 0.577 nan 8.290 nan 0.000 0.523 47 K N -0.378 120.019 120.400 -0.005 0.000 2.355 47 K HA 0.445 4.766 4.320 0.001 0.000 0.270 47 K C 0.533 177.128 176.600 -0.008 0.000 1.003 47 K CA 0.379 56.660 56.287 -0.010 0.000 0.957 47 K CB 0.875 33.366 32.500 -0.016 0.000 0.939 47 K HN 0.558 nan 8.250 nan 0.000 0.482 48 G N 0.141 108.936 108.800 -0.009 0.000 2.949 48 G HA2 0.164 4.124 3.960 0.001 0.000 0.285 48 G HA3 0.164 4.124 3.960 0.001 0.000 0.285 48 G C 0.528 175.419 174.900 -0.014 0.000 1.395 48 G CA -0.593 44.506 45.100 -0.003 0.000 0.901 48 G HN 0.470 nan 8.290 nan 0.000 0.519 49 T N -0.138 114.417 114.554 0.001 0.000 2.685 49 T HA -0.145 4.205 4.350 0.001 0.000 0.268 49 T C 0.969 175.645 174.700 -0.040 0.000 1.034 49 T CA 1.410 63.507 62.100 -0.005 0.000 1.149 49 T CB -0.227 68.661 68.868 0.034 0.000 0.860 49 T HN 0.410 nan 8.240 nan 0.000 0.449 50 H N -0.504 118.566 119.070 -0.000 0.000 2.429 50 H HA 0.486 5.043 4.556 0.001 0.000 0.237 50 H C -1.175 174.153 175.328 -0.000 0.000 1.378 50 H CA -0.471 55.577 56.048 -0.000 0.000 1.170 50 H CB -0.156 29.606 29.762 -0.000 0.000 1.671 50 H HN 0.225 nan 8.280 nan 0.000 0.541 51 c N 2.818 121.397 118.600 -0.036 0.000 3.102 51 c HA 0.074 4.644 4.570 0.001 0.000 0.386 51 c C -0.075 173.991 174.090 -0.040 0.000 1.065 51 c CA -0.854 55.472 56.329 -0.005 0.000 1.299 51 c CB -1.105 41.424 42.510 0.031 0.000 1.660 51 c HN 0.858 nan 8.230 nan 0.000 0.517 52 N N 4.071 122.735 118.700 -0.061 0.000 2.802 52 N HA 0.186 4.927 4.740 0.001 0.000 0.288 52 N C -0.157 175.336 175.510 -0.029 0.000 1.268 52 N CA -0.312 52.707 53.050 -0.053 0.000 1.035 52 N CB 0.302 38.747 38.487 -0.070 0.000 1.353 52 N HN 0.895 nan 8.380 nan 0.000 0.522 53 Q N -1.153 118.637 119.800 -0.017 0.000 2.426 53 Q HA 0.290 4.631 4.340 0.001 0.000 0.278 53 Q C -1.651 174.346 176.000 -0.005 0.000 1.007 53 Q CA -0.964 54.833 55.803 -0.010 0.000 0.850 53 Q CB 1.458 30.193 28.738 -0.006 0.000 1.427 53 Q HN -0.061 nan 8.270 nan 0.000 0.391 54 V N 2.142 122.053 119.914 -0.005 0.000 2.637 54 V HA 0.157 4.277 4.120 0.001 0.000 0.296 54 V C -0.091 176.002 176.094 -0.000 0.000 1.046 54 V CA 0.196 62.495 62.300 -0.003 0.000 1.066 54 V CB 0.875 32.696 31.823 -0.004 0.000 0.968 54 V HN 0.729 nan 8.190 nan 0.000 0.483 55 E N 3.273 123.474 120.200 0.002 0.000 2.183 55 E HA 0.582 4.932 4.350 0.001 0.000 0.271 55 E C -1.413 175.188 176.600 0.002 0.000 0.919 55 E CA -0.667 55.734 56.400 0.003 0.000 0.781 55 E CB 2.476 32.180 29.700 0.006 0.000 1.140 55 E HN 0.415 nan 8.360 nan 0.000 0.402 56 V N 4.778 124.693 119.914 0.002 0.000 2.376 56 V HA 0.288 4.409 4.120 0.001 0.000 0.287 56 V C -0.540 175.556 176.094 0.003 0.000 1.015 56 V CA -0.734 61.567 62.300 0.001 0.000 0.834 56 V CB 1.078 32.900 31.823 -0.001 0.000 1.001 56 V HN 0.579 nan 8.190 nan 0.000 0.428 57 I N 4.348 124.920 120.570 0.003 0.000 2.355 57 I HA 0.648 4.818 4.170 0.001 0.000 0.288 57 I C 0.485 176.605 176.117 0.004 0.000 0.999 57 I CA -0.427 60.875 61.300 0.004 0.000 1.163 57 I CB 1.528 39.531 38.000 0.005 0.000 1.316 57 I HN 0.632 nan 8.210 nan 0.000 0.454 58 A N 5.072 127.895 122.820 0.005 0.000 2.301 58 A HA 0.714 5.035 4.320 0.001 0.000 0.312 58 A C 0.097 177.685 177.584 0.007 0.000 1.182 58 A CA -0.346 51.695 52.037 0.006 0.000 0.826 58 A CB 0.520 19.524 19.000 0.006 0.000 1.134 58 A HN 0.672 nan 8.150 nan 0.000 0.501 59 T N 3.839 118.398 114.554 0.007 0.000 2.758 59 T HA 0.453 4.803 4.350 0.001 0.000 0.285 59 T C 0.040 174.746 174.700 0.010 0.000 0.981 59 T CA -0.302 61.803 62.100 0.008 0.000 0.965 59 T CB 0.306 69.178 68.868 0.007 0.000 0.927 59 T HN 0.375 nan 8.240 nan 0.000 0.448 60 L N 2.964 124.194 121.223 0.011 0.000 2.479 60 L HA 0.384 4.725 4.340 0.001 0.000 0.248 60 L C 1.721 178.598 176.870 0.012 0.000 1.205 60 L CA 0.107 54.956 54.840 0.014 0.000 0.817 60 L CB 0.139 42.206 42.059 0.014 0.000 1.162 60 L HN 0.607 nan 8.230 nan 0.000 0.486 61 K N 0.286 120.694 120.400 0.013 0.000 2.504 61 K HA -0.086 4.235 4.320 0.001 0.000 0.195 61 K C 0.362 176.966 176.600 0.007 0.000 1.036 61 K CA 0.872 57.166 56.287 0.010 0.000 0.984 61 K CB -0.036 32.471 32.500 0.011 0.000 0.788 61 K HN 0.654 nan 8.250 nan 0.000 0.488 62 D N -0.962 119.443 120.400 0.007 0.000 2.342 62 D HA 0.057 4.698 4.640 0.001 0.000 0.221 62 D C 1.083 177.386 176.300 0.005 0.000 1.101 62 D CA 0.470 54.473 54.000 0.005 0.000 0.837 62 D CB 0.374 41.177 40.800 0.005 0.000 0.938 62 D HN 0.174 nan 8.370 nan 0.000 0.508 63 G N 0.249 109.053 108.800 0.006 0.000 2.225 63 G HA2 -0.298 3.663 3.960 0.001 0.000 0.254 63 G HA3 -0.298 3.663 3.960 0.001 0.000 0.254 63 G C 0.479 175.382 174.900 0.005 0.000 0.988 63 G CA -0.153 44.950 45.100 0.005 0.000 0.625 63 G HN 0.355 nan 8.290 nan 0.000 0.527 64 R N 0.896 121.400 120.500 0.006 0.000 2.694 64 R HA 0.468 4.809 4.340 0.001 0.000 0.268 64 R C 0.461 176.765 176.300 0.007 0.000 1.061 64 R CA 0.264 56.368 56.100 0.006 0.000 1.133 64 R CB 0.402 30.706 30.300 0.006 0.000 1.020 64 R HN 0.390 nan 8.270 nan 0.000 0.475 65 K N 2.812 123.215 120.400 0.006 0.000 2.259 65 K HA 0.581 4.901 4.320 0.001 0.000 0.249 65 K C -0.043 176.562 176.600 0.007 0.000 0.942 65 K CA -0.672 55.619 56.287 0.007 0.000 0.816 65 K CB 1.872 34.375 32.500 0.006 0.000 1.155 65 K HN 0.562 nan 8.250 nan 0.000 0.428 66 I N -2.202 118.372 120.570 0.007 0.000 2.913 66 I HA 0.425 4.595 4.170 0.001 0.000 0.302 66 I C -0.869 175.251 176.117 0.006 0.000 1.246 66 I CA -1.091 60.214 61.300 0.007 0.000 1.010 66 I CB 1.823 39.828 38.000 0.009 0.000 1.259 66 I HN 0.432 nan 8.210 nan 0.000 0.434 67 c N 4.862 123.466 118.600 0.006 0.000 2.369 67 c HA 0.639 5.210 4.570 0.001 0.000 0.358 67 c C 0.323 174.416 174.090 0.004 0.000 1.274 67 c CA -0.358 55.974 56.329 0.005 0.000 1.935 67 c CB 0.226 42.739 42.510 0.006 0.000 2.431 67 c HN 0.506 nan 8.230 nan 0.000 0.545 68 L N 2.729 123.954 121.223 0.003 0.000 2.325 68 L HA 0.380 4.720 4.340 0.001 0.000 0.278 68 L C 0.073 176.943 176.870 -0.000 0.000 1.023 68 L CA -0.353 54.488 54.840 0.001 0.000 0.811 68 L CB 0.949 43.007 42.059 -0.001 0.000 1.249 68 L HN 0.573 nan 8.230 nan 0.000 0.431 69 D N 4.463 124.862 120.400 -0.001 0.000 2.346 69 D HA 0.079 4.720 4.640 0.001 0.000 0.260 69 D C -1.471 174.827 176.300 -0.003 0.000 1.252 69 D CA -1.804 52.195 54.000 -0.001 0.000 0.895 69 D CB 1.373 42.172 40.800 -0.002 0.000 1.097 69 D HN 0.252 nan 8.370 nan 0.000 0.489 70 P HA -0.067 nan 4.420 nan 0.000 0.223 70 P C 0.298 177.595 177.300 -0.005 0.000 1.151 70 P CA 0.603 63.701 63.100 -0.004 0.000 0.787 70 P CB 0.581 32.279 31.700 -0.004 0.000 0.788 71 D N -0.037 120.361 120.400 -0.005 0.000 2.348 71 D HA 0.103 4.743 4.640 0.001 0.000 0.211 71 D C 0.980 177.277 176.300 -0.005 0.000 0.998 71 D CA 0.257 54.254 54.000 -0.005 0.000 0.873 71 D CB -0.037 40.760 40.800 -0.004 0.000 0.925 71 D HN 0.135 nan 8.370 nan 0.000 0.524 72 A N 1.496 124.312 122.820 -0.006 0.000 2.366 72 A HA 0.331 4.651 4.320 0.001 0.000 0.272 72 A C -1.493 176.086 177.584 -0.008 0.000 1.135 72 A CA -1.005 51.029 52.037 -0.006 0.000 0.804 72 A CB 0.836 19.832 19.000 -0.006 0.000 1.064 72 A HN -0.138 nan 8.150 nan 0.000 0.499 73 P HA -0.200 nan 4.420 nan 0.000 0.218 73 P C 1.384 178.675 177.300 -0.014 0.000 1.148 73 P CA 1.401 64.495 63.100 -0.010 0.000 0.822 73 P CB 0.078 31.773 31.700 -0.009 0.000 0.784 74 R N -0.999 119.493 120.500 -0.014 0.000 2.148 74 R HA -0.032 4.309 4.340 0.001 0.000 0.227 74 R C 1.627 177.912 176.300 -0.025 0.000 1.103 74 R CA 1.119 57.206 56.100 -0.021 0.000 0.983 74 R CB -1.137 29.151 30.300 -0.020 0.000 0.874 74 R HN 0.166 nan 8.270 nan 0.000 0.451 75 I N 2.017 122.576 120.570 -0.018 0.000 2.333 75 I HA -0.091 4.080 4.170 0.001 0.000 0.246 75 I C 2.052 178.158 176.117 -0.018 0.000 1.106 75 I CA 1.123 62.412 61.300 -0.018 0.000 1.411 75 I CB -0.761 37.232 38.000 -0.012 0.000 1.082 75 I HN 0.151 nan 8.210 nan 0.000 0.420 76 K N 1.341 121.732 120.400 -0.015 0.000 2.103 76 K HA -0.227 4.094 4.320 0.001 0.000 0.207 76 K C 1.981 178.571 176.600 -0.017 0.000 1.048 76 K CA 1.791 58.070 56.287 -0.014 0.000 0.930 76 K CB -0.143 32.350 32.500 -0.011 0.000 0.716 76 K HN 0.334 nan 8.250 nan 0.000 0.444 77 K N 1.119 121.506 120.400 -0.021 0.000 2.103 77 K HA -0.039 4.281 4.320 0.001 0.000 0.204 77 K C 1.738 178.318 176.600 -0.033 0.000 1.052 77 K CA 1.242 57.514 56.287 -0.026 0.000 0.945 77 K CB -0.401 32.083 32.500 -0.027 0.000 0.722 77 K HN 0.033 nan 8.250 nan 0.000 0.443 78 I N 1.030 121.576 120.570 -0.040 0.000 2.286 78 I HA -0.223 3.948 4.170 0.001 0.000 0.248 78 I C 1.974 178.071 176.117 -0.033 0.000 1.115 78 I CA 0.779 62.050 61.300 -0.049 0.000 1.392 78 I CB -0.100 37.868 38.000 -0.054 0.000 1.065 78 I HN -0.005 nan 8.210 nan 0.000 0.418 79 V N 0.171 120.071 119.914 -0.024 0.000 2.358 79 V HA -0.251 3.869 4.120 0.001 0.000 0.246 79 V C 2.459 178.544 176.094 -0.015 0.000 1.047 79 V CA 1.556 63.846 62.300 -0.016 0.000 1.035 79 V CB -0.584 31.231 31.823 -0.012 0.000 0.658 79 V HN 0.439 nan 8.190 nan 0.000 0.452 80 Q N 0.027 119.817 119.800 -0.016 0.000 2.119 80 Q HA -0.161 4.179 4.340 0.001 0.000 0.201 80 Q C 2.268 178.259 176.000 -0.015 0.000 0.972 80 Q CA 1.282 57.077 55.803 -0.014 0.000 0.847 80 Q CB -0.282 28.448 28.738 -0.013 0.000 0.903 80 Q HN 0.624 nan 8.270 nan 0.000 0.433 81 K N 0.356 120.743 120.400 -0.021 0.000 2.097 81 K HA -0.082 4.239 4.320 0.001 0.000 0.205 81 K C 2.050 178.641 176.600 -0.016 0.000 1.050 81 K CA 0.589 56.863 56.287 -0.022 0.000 0.938 81 K CB 0.101 32.580 32.500 -0.035 0.000 0.718 81 K HN -0.030 nan 8.250 nan 0.000 0.442 82 K N 0.994 121.385 120.400 -0.016 0.000 2.026 82 K HA -0.111 4.209 4.320 0.001 0.000 0.208 82 K C 2.103 178.700 176.600 -0.005 0.000 1.048 82 K CA 0.879 57.160 56.287 -0.009 0.000 0.929 82 K CB -0.428 32.066 32.500 -0.009 0.000 0.713 82 K HN 0.048 nan 8.250 nan 0.000 0.439 83 L N 1.014 122.233 121.223 -0.006 0.000 2.083 83 L HA -0.094 4.246 4.340 0.001 0.000 0.209 83 L C 2.090 178.958 176.870 -0.004 0.000 1.083 83 L CA 1.779 56.616 54.840 -0.005 0.000 0.752 83 L CB -0.855 41.201 42.059 -0.005 0.000 0.899 83 L HN 0.134 nan 8.230 nan 0.000 0.433 84 A N -1.415 121.402 122.820 -0.005 0.000 2.119 84 A HA 0.348 4.669 4.320 0.001 0.000 0.216 84 A C 1.540 179.123 177.584 -0.002 0.000 1.152 84 A CA 0.770 52.805 52.037 -0.004 0.000 0.708 84 A CB -0.689 18.308 19.000 -0.005 0.000 0.805 84 A HN 0.736 nan 8.150 nan 0.000 0.460 85 G N -0.194 108.605 108.800 -0.001 0.000 2.255 85 G HA2 -0.100 3.860 3.960 0.001 0.000 0.239 85 G HA3 -0.100 3.860 3.960 0.001 0.000 0.239 85 G C -0.700 174.202 174.900 0.003 0.000 1.083 85 G CA 0.144 45.245 45.100 0.002 0.000 0.826 85 G HN 0.465 nan 8.290 nan 0.000 0.493 86 D N 0.000 120.401 120.400 0.001 0.000 6.856 86 D HA 0.000 4.641 4.640 0.001 0.000 0.175 86 D CA 0.000 54.002 54.000 0.003 0.000 0.868 86 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 86 D HN 0.000 nan 8.370 nan 0.000 0.683