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 3kvf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRG 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 M HA 0.000 nan 4.480 nan 0.000 0.000 1 M C 0.000 176.221 176.300 -0.131 0.000 0.000 1 M CA 0.000 55.249 55.300 -0.085 0.000 0.000 1 M CB 0.000 32.552 32.600 -0.079 0.000 0.000 2 Q N 3.397 123.092 119.800 -0.174 0.000 2.400 2 Q HA 0.715 5.053 4.340 -0.004 0.000 0.255 2 Q C -1.391 174.328 176.000 -0.469 0.000 1.008 2 Q CA -0.541 55.074 55.803 -0.313 0.000 0.841 2 Q CB 0.947 29.501 28.738 -0.306 0.000 1.220 2 Q HN 0.637 nan 8.270 nan 0.000 0.474 3 I N -0.393 119.906 120.570 -0.453 0.000 2.707 3 I HA 0.656 4.824 4.170 -0.004 0.000 0.309 3 I C -1.181 174.592 176.117 -0.574 0.000 1.001 3 I CA -1.056 59.987 61.300 -0.428 0.000 1.129 3 I CB 1.271 39.152 38.000 -0.199 0.000 1.308 3 I HN 0.305 nan 8.210 nan 0.000 0.466 4 F N 2.697 122.632 119.950 -0.025 0.000 2.522 4 F HA 0.697 5.222 4.527 -0.003 0.000 0.324 4 F C -0.245 175.529 175.800 -0.045 0.000 1.077 4 F CA -0.939 57.042 58.000 -0.031 0.000 0.944 4 F CB 2.142 41.124 39.000 -0.029 0.000 1.175 4 F HN 0.117 nan 8.300 nan 0.000 0.468 5 V N 2.680 122.679 119.914 0.140 0.000 2.443 5 V HA 0.350 4.468 4.120 -0.004 0.000 0.293 5 V C -0.500 175.599 176.094 0.008 0.000 1.021 5 V CA -1.050 61.274 62.300 0.041 0.000 0.848 5 V CB 1.660 33.496 31.823 0.021 0.000 0.998 5 V HN 0.649 nan 8.190 nan 0.000 0.424 6 K N 2.889 123.239 120.400 -0.083 0.000 2.159 6 K HA 0.706 5.023 4.320 -0.004 0.000 0.266 6 K C 0.156 176.733 176.600 -0.040 0.000 0.975 6 K CA -0.339 55.889 56.287 -0.098 0.000 0.865 6 K CB 1.532 33.900 32.500 -0.220 0.000 1.087 6 K HN 0.858 nan 8.250 nan 0.000 0.446 7 T N 0.601 115.157 114.554 0.003 0.000 2.952 7 T HA 0.177 4.525 4.350 -0.004 0.000 0.286 7 T C 1.093 175.820 174.700 0.046 0.000 1.024 7 T CA -0.943 61.176 62.100 0.032 0.000 1.029 7 T CB 1.144 70.025 68.868 0.023 0.000 1.094 7 T HN 0.542 nan 8.240 nan 0.000 0.515 8 L N 1.627 122.880 121.223 0.050 0.000 2.081 8 L HA -0.108 4.230 4.340 -0.004 0.000 0.212 8 L C 2.692 179.580 176.870 0.030 0.000 1.080 8 L CA 2.858 57.725 54.840 0.045 0.000 0.754 8 L CB -1.244 40.835 42.059 0.033 0.000 0.893 8 L HN 1.050 nan 8.230 nan 0.000 0.433 9 T N -3.322 111.245 114.554 0.022 0.000 2.849 9 T HA 0.046 4.394 4.350 -0.004 0.000 0.270 9 T C 1.574 176.282 174.700 0.012 0.000 1.066 9 T CA 0.988 63.097 62.100 0.015 0.000 1.130 9 T CB -0.653 68.222 68.868 0.012 0.000 0.864 9 T HN 0.782 nan 8.240 nan 0.000 0.481 10 G N 0.709 109.518 108.800 0.014 0.000 2.168 10 G HA2 -0.185 3.772 3.960 -0.004 0.000 0.197 10 G HA3 -0.185 3.772 3.960 -0.004 0.000 0.197 10 G C -0.086 174.813 174.900 -0.003 0.000 0.997 10 G CA -0.027 45.077 45.100 0.006 0.000 0.658 10 G HN 0.768 nan 8.290 nan 0.000 0.513 11 K N 1.216 121.617 120.400 0.001 0.000 2.249 11 K HA 0.532 4.849 4.320 -0.004 0.000 0.280 11 K C -0.467 176.132 176.600 -0.001 0.000 1.033 11 K CA 0.064 56.352 56.287 0.001 0.000 0.946 11 K CB 0.442 32.947 32.500 0.008 0.000 1.005 11 K HN 0.062 nan 8.250 nan 0.000 0.469 12 T N 5.034 119.588 114.554 0.000 0.000 2.770 12 T HA 0.390 4.737 4.350 -0.004 0.000 0.283 12 T C 0.038 174.781 174.700 0.072 0.000 0.988 12 T CA -0.566 61.545 62.100 0.020 0.000 0.957 12 T CB 0.479 69.330 68.868 -0.028 0.000 0.930 12 T HN 0.426 nan 8.240 nan 0.000 0.443 13 I N 2.760 123.384 120.570 0.090 0.000 2.385 13 I HA 0.265 4.432 4.170 -0.004 0.000 0.294 13 I C 0.674 176.875 176.117 0.140 0.000 0.988 13 I CA -0.586 60.766 61.300 0.087 0.000 1.265 13 I CB 1.316 39.341 38.000 0.042 0.000 1.388 13 I HN 0.488 nan 8.210 nan 0.000 0.480 14 T N 7.186 121.805 114.554 0.109 0.000 2.817 14 T HA 0.551 4.899 4.350 -0.004 0.000 0.293 14 T C -0.106 174.549 174.700 -0.074 0.000 0.964 14 T CA -0.341 61.769 62.100 0.016 0.000 1.085 14 T CB 0.626 69.524 68.868 0.050 0.000 0.921 14 T HN 0.276 nan 8.240 nan 0.000 0.502 15 L N 2.606 123.724 121.223 -0.175 0.000 2.341 15 L HA 0.544 4.882 4.340 -0.004 0.000 0.267 15 L C -0.140 176.638 176.870 -0.154 0.000 1.009 15 L CA -1.090 53.670 54.840 -0.134 0.000 0.819 15 L CB 1.820 43.809 42.059 -0.117 0.000 1.323 15 L HN 0.472 nan 8.230 nan 0.000 0.425 16 E N 3.046 123.184 120.200 -0.103 0.000 2.183 16 E HA 0.388 4.736 4.350 -0.004 0.000 0.250 16 E C -0.870 175.685 176.600 -0.075 0.000 0.901 16 E CA -0.272 56.074 56.400 -0.091 0.000 0.741 16 E CB 1.865 31.527 29.700 -0.064 0.000 1.182 16 E HN 0.364 nan 8.360 nan 0.000 0.425 17 V N -0.781 119.081 119.914 -0.085 0.000 3.001 17 V HA 0.619 4.737 4.120 -0.004 0.000 0.314 17 V C -0.065 175.993 176.094 -0.059 0.000 1.099 17 V CA -0.962 61.296 62.300 -0.069 0.000 0.989 17 V CB 2.728 34.504 31.823 -0.079 0.000 1.040 17 V HN 0.240 nan 8.190 nan 0.000 0.434 18 E N 2.620 122.793 120.200 -0.045 0.000 2.222 18 E HA 0.420 4.768 4.350 -0.004 0.000 0.272 18 E C -2.222 174.356 176.600 -0.036 0.000 0.982 18 E CA -1.977 54.400 56.400 -0.037 0.000 0.842 18 E CB 1.912 31.595 29.700 -0.028 0.000 1.144 18 E HN 0.497 nan 8.360 nan 0.000 0.397 19 P HA -0.057 nan 4.420 nan 0.000 0.220 19 P C 1.051 178.340 177.300 -0.019 0.000 1.148 19 P CA 1.088 64.171 63.100 -0.028 0.000 0.803 19 P CB 0.305 31.990 31.700 -0.026 0.000 0.782 20 S N -1.183 114.506 115.700 -0.018 0.000 2.481 20 S HA -0.033 4.435 4.470 -0.004 0.000 0.231 20 S C 0.520 175.114 174.600 -0.009 0.000 0.996 20 S CA 0.512 58.704 58.200 -0.013 0.000 0.942 20 S CB -0.901 62.291 63.200 -0.013 0.000 0.768 20 S HN 0.215 nan 8.310 nan 0.000 0.520 21 D N 3.117 123.510 120.400 -0.012 0.000 2.450 21 D HA 0.129 4.767 4.640 -0.004 0.000 0.247 21 D C 0.698 176.999 176.300 0.003 0.000 1.162 21 D CA 0.355 54.349 54.000 -0.009 0.000 0.879 21 D CB 0.722 41.510 40.800 -0.019 0.000 1.163 21 D HN 0.294 nan 8.370 nan 0.000 0.472 22 T N -0.594 113.965 114.554 0.008 0.000 2.828 22 T HA 0.149 4.496 4.350 -0.004 0.000 0.290 22 T C 1.752 176.465 174.700 0.022 0.000 1.019 22 T CA -0.874 61.239 62.100 0.023 0.000 1.031 22 T CB 0.788 69.668 68.868 0.020 0.000 1.001 22 T HN 0.121 nan 8.240 nan 0.000 0.531 23 I N 1.551 122.145 120.570 0.039 0.000 2.286 23 I HA -0.138 4.030 4.170 -0.004 0.000 0.248 23 I C 2.697 178.820 176.117 0.010 0.000 1.115 23 I CA 1.691 63.005 61.300 0.023 0.000 1.392 23 I CB -1.388 36.633 38.000 0.035 0.000 1.065 23 I HN 0.915 nan 8.210 nan 0.000 0.418 24 E N 0.906 121.115 120.200 0.015 0.000 2.150 24 E HA -0.231 4.117 4.350 -0.004 0.000 0.193 24 E C 1.614 178.215 176.600 0.003 0.000 0.985 24 E CA 1.265 57.671 56.400 0.009 0.000 0.814 24 E CB -0.501 29.206 29.700 0.011 0.000 0.752 24 E HN 0.417 nan 8.360 nan 0.000 0.466 25 N N 1.134 119.835 118.700 0.001 0.000 2.120 25 N HA -0.108 4.629 4.740 -0.004 0.000 0.188 25 N C 1.935 177.439 175.510 -0.010 0.000 1.024 25 N CA 1.321 54.368 53.050 -0.005 0.000 0.852 25 N CB -0.364 38.119 38.487 -0.006 0.000 1.003 25 N HN 0.033 nan 8.380 nan 0.000 0.424 26 V N 1.208 121.114 119.914 -0.013 0.000 2.295 26 V HA -0.225 3.893 4.120 -0.004 0.000 0.246 26 V C 2.040 178.126 176.094 -0.015 0.000 1.049 26 V CA 1.547 63.835 62.300 -0.020 0.000 1.024 26 V CB -0.384 31.422 31.823 -0.028 0.000 0.648 26 V HN 0.322 nan 8.190 nan 0.000 0.447 27 K N 0.135 120.530 120.400 -0.008 0.000 2.103 27 K HA -0.153 4.165 4.320 -0.004 0.000 0.207 27 K C 2.260 178.858 176.600 -0.004 0.000 1.048 27 K CA 1.494 57.779 56.287 -0.004 0.000 0.930 27 K CB -0.409 32.091 32.500 0.000 0.000 0.716 27 K HN 0.492 nan 8.250 nan 0.000 0.444 28 A N 1.586 124.403 122.820 -0.004 0.000 1.930 28 A HA -0.171 4.147 4.320 -0.004 0.000 0.217 28 A C 1.811 179.391 177.584 -0.007 0.000 1.175 28 A CA 1.408 53.442 52.037 -0.004 0.000 0.627 28 A CB -0.205 18.792 19.000 -0.004 0.000 0.815 28 A HN 0.182 nan 8.150 nan 0.000 0.443 29 K N -0.577 119.817 120.400 -0.011 0.000 2.217 29 K HA 0.067 4.384 4.320 -0.004 0.000 0.202 29 K C 1.520 178.113 176.600 -0.012 0.000 1.051 29 K CA 1.135 57.413 56.287 -0.014 0.000 0.952 29 K CB -0.223 32.264 32.500 -0.022 0.000 0.736 29 K HN 0.543 nan 8.250 nan 0.000 0.453 30 I N 0.831 121.396 120.570 -0.009 0.000 2.617 30 I HA -0.210 3.958 4.170 -0.004 0.000 0.256 30 I C 2.610 178.726 176.117 -0.001 0.000 1.167 30 I CA 0.846 62.143 61.300 -0.004 0.000 1.469 30 I CB -0.097 37.901 38.000 -0.002 0.000 1.098 30 I HN 0.217 nan 8.210 nan 0.000 0.436 31 Q N 1.127 120.926 119.800 -0.002 0.000 2.119 31 Q HA -0.233 4.105 4.340 -0.004 0.000 0.201 31 Q C 0.900 176.900 176.000 -0.001 0.000 0.972 31 Q CA 1.711 57.514 55.803 -0.000 0.000 0.847 31 Q CB 0.087 28.825 28.738 -0.000 0.000 0.903 31 Q HN 0.460 nan 8.270 nan 0.000 0.433 32 D N -0.418 119.981 120.400 -0.003 0.000 2.352 32 D HA -0.034 4.603 4.640 -0.004 0.000 0.232 32 D C 0.965 177.263 176.300 -0.003 0.000 1.055 32 D CA 0.494 54.492 54.000 -0.003 0.000 0.891 32 D CB 0.387 41.184 40.800 -0.006 0.000 0.897 32 D HN 0.089 nan 8.370 nan 0.000 0.529 33 K N -0.490 119.910 120.400 -0.001 0.000 2.443 33 K HA 0.150 4.468 4.320 -0.004 0.000 0.200 33 K C 1.013 177.615 176.600 0.004 0.000 1.278 33 K CA 0.426 56.714 56.287 0.001 0.000 0.925 33 K CB 0.958 33.458 32.500 0.001 0.000 1.225 33 K HN -0.023 nan 8.250 nan 0.000 0.514 34 E N -0.567 119.635 120.200 0.004 0.000 2.474 34 E HA 0.142 4.489 4.350 -0.004 0.000 0.215 34 E C 0.817 177.419 176.600 0.004 0.000 0.867 34 E CA 0.747 57.150 56.400 0.005 0.000 1.135 34 E CB 1.282 30.986 29.700 0.007 0.000 1.147 34 E HN 0.381 nan 8.360 nan 0.000 0.534 35 G N 2.003 110.805 108.800 0.003 0.000 2.157 35 G HA2 -0.250 3.707 3.960 -0.004 0.000 0.239 35 G HA3 -0.250 3.707 3.960 -0.004 0.000 0.239 35 G C 0.272 175.174 174.900 0.004 0.000 0.982 35 G CA 0.176 45.277 45.100 0.003 0.000 0.650 35 G HN 0.202 nan 8.290 nan 0.000 0.527 36 I N 3.124 123.696 120.570 0.004 0.000 2.416 36 I HA 0.278 4.446 4.170 -0.004 0.000 0.288 36 I C -1.433 174.687 176.117 0.004 0.000 1.051 36 I CA -2.170 59.133 61.300 0.005 0.000 1.375 36 I CB 0.910 38.914 38.000 0.007 0.000 1.407 36 I HN -0.079 nan 8.210 nan 0.000 0.516 37 P HA 0.102 nan 4.420 nan 0.000 0.268 37 P C -2.285 175.018 177.300 0.005 0.000 1.205 37 P CA -1.409 61.694 63.100 0.004 0.000 0.771 37 P CB 0.242 31.944 31.700 0.004 0.000 0.858 38 P HA -0.172 nan 4.420 nan 0.000 0.218 38 P C 0.855 178.159 177.300 0.007 0.000 1.148 38 P CA 1.615 64.718 63.100 0.005 0.000 0.822 38 P CB -0.208 31.495 31.700 0.005 0.000 0.784 39 D N -1.351 119.053 120.400 0.007 0.000 2.336 39 D HA -0.084 4.554 4.640 -0.004 0.000 0.229 39 D C 1.289 177.593 176.300 0.008 0.000 1.061 39 D CA 0.462 54.467 54.000 0.007 0.000 0.875 39 D CB -0.653 40.151 40.800 0.007 0.000 0.904 39 D HN 0.259 nan 8.370 nan 0.000 0.525 40 Q N -0.479 119.326 119.800 0.007 0.000 2.247 40 Q HA 0.145 4.483 4.340 -0.004 0.000 0.211 40 Q C -0.033 175.972 176.000 0.010 0.000 0.861 40 Q CA -0.004 55.804 55.803 0.008 0.000 0.949 40 Q CB 0.845 29.588 28.738 0.007 0.000 1.115 40 Q HN 0.351 nan 8.270 nan 0.000 0.507 41 Q N 0.769 120.575 119.800 0.010 0.000 2.293 41 Q HA 0.409 4.747 4.340 -0.004 0.000 0.261 41 Q C -0.697 175.310 176.000 0.012 0.000 0.960 41 Q CA -0.450 55.359 55.803 0.011 0.000 0.882 41 Q CB 1.583 30.327 28.738 0.009 0.000 1.275 41 Q HN -0.128 nan 8.270 nan 0.000 0.445 42 R N 2.676 123.185 120.500 0.015 0.000 2.439 42 R HA 0.462 4.800 4.340 -0.004 0.000 0.310 42 R C -1.057 175.255 176.300 0.020 0.000 0.955 42 R CA -0.544 55.564 56.100 0.015 0.000 0.853 42 R CB 1.142 31.451 30.300 0.014 0.000 1.171 42 R HN 0.576 nan 8.270 nan 0.000 0.449 43 L N 4.465 125.694 121.223 0.010 0.000 2.295 43 L HA 0.516 4.853 4.340 -0.004 0.000 0.285 43 L C -0.110 176.769 176.870 0.015 0.000 1.035 43 L CA -0.743 54.106 54.840 0.014 0.000 0.806 43 L CB 1.200 43.253 42.059 -0.011 0.000 1.214 43 L HN 0.310 nan 8.230 nan 0.000 0.426 44 I N 3.690 124.301 120.570 0.068 0.000 2.418 44 I HA 0.370 4.538 4.170 -0.004 0.000 0.287 44 I C -0.807 175.413 176.117 0.172 0.000 1.008 44 I CA -0.373 60.974 61.300 0.077 0.000 1.104 44 I CB 1.543 39.579 38.000 0.059 0.000 1.264 44 I HN 0.380 nan 8.210 nan 0.000 0.438 45 F N 5.277 125.195 119.950 -0.052 0.000 2.539 45 F HA 0.678 5.204 4.527 -0.001 0.000 0.318 45 F C 0.662 176.457 175.800 -0.009 0.000 1.135 45 F CA -0.325 57.665 58.000 -0.017 0.000 0.915 45 F CB 1.798 40.755 39.000 -0.073 0.000 1.176 45 F HN 0.720 nan 8.300 nan 0.000 0.440 46 A N 3.841 126.268 122.820 -0.655 0.000 2.846 46 A HA 0.129 4.447 4.320 -0.004 0.000 0.287 46 A C 1.589 179.064 177.584 -0.182 0.000 1.469 46 A CA 1.333 53.095 52.037 -0.458 0.000 0.757 46 A CB -2.239 16.522 19.000 -0.398 0.000 1.033 46 A HN 2.697 nan 8.150 nan 0.000 0.516 47 G N -2.211 106.498 108.800 -0.152 0.000 2.189 47 G HA2 -0.292 3.666 3.960 -0.004 0.000 0.267 47 G HA3 -0.292 3.666 3.960 -0.004 0.000 0.267 47 G C 0.119 174.990 174.900 -0.048 0.000 0.975 47 G CA 1.306 46.346 45.100 -0.099 0.000 0.644 47 G HN 1.195 nan 8.290 nan 0.000 0.537 48 K N 0.232 120.619 120.400 -0.021 0.000 2.318 48 K HA 0.449 4.766 4.320 -0.004 0.000 0.249 48 K C 0.256 176.862 176.600 0.009 0.000 0.942 48 K CA -0.706 55.589 56.287 0.014 0.000 0.808 48 K CB 1.400 33.935 32.500 0.057 0.000 1.189 48 K HN 0.410 nan 8.250 nan 0.000 0.428 49 Q N 1.782 121.590 119.800 0.014 0.000 2.313 49 Q HA 0.238 4.576 4.340 -0.004 0.000 0.266 49 Q C -0.201 175.785 176.000 -0.024 0.000 0.989 49 Q CA -0.108 55.695 55.803 -0.000 0.000 0.890 49 Q CB 0.455 29.202 28.738 0.014 0.000 1.200 49 Q HN 0.279 nan 8.270 nan 0.000 0.396 50 L N 2.416 123.571 121.223 -0.113 0.000 2.319 50 L HA 0.245 4.583 4.340 -0.004 0.000 0.280 50 L C 0.233 177.088 176.870 -0.025 0.000 1.099 50 L CA -0.460 54.231 54.840 -0.249 0.000 0.828 50 L CB 0.455 42.256 42.059 -0.430 0.000 1.150 50 L HN 0.559 nan 8.230 nan 0.000 0.442 51 E N 2.570 122.847 120.200 0.128 0.000 2.249 51 E HA 0.123 4.471 4.350 -0.004 0.000 0.280 51 E C -0.753 175.913 176.600 0.111 0.000 1.016 51 E CA -0.495 55.978 56.400 0.122 0.000 0.830 51 E CB 0.801 30.587 29.700 0.144 0.000 1.081 51 E HN 0.329 nan 8.360 nan 0.000 0.395 52 D N 3.040 123.479 120.400 0.065 0.000 2.525 52 D HA 0.184 4.822 4.640 -0.004 0.000 0.235 52 D C 0.959 177.292 176.300 0.056 0.000 1.137 52 D CA 1.712 55.743 54.000 0.051 0.000 0.868 52 D CB 1.059 41.879 40.800 0.033 0.000 1.180 52 D HN 0.734 nan 8.370 nan 0.000 0.465 53 G N 3.163 111.993 108.800 0.049 0.000 2.611 53 G HA2 -0.255 3.702 3.960 -0.004 0.000 0.208 53 G HA3 -0.255 3.702 3.960 -0.004 0.000 0.208 53 G C 0.422 175.347 174.900 0.042 0.000 1.201 53 G CA -0.412 44.711 45.100 0.038 0.000 0.739 53 G HN 0.527 nan 8.290 nan 0.000 0.528 54 R N 2.543 123.082 120.500 0.065 0.000 2.491 54 R HA 0.440 4.778 4.340 -0.004 0.000 0.283 54 R C 1.166 177.515 176.300 0.082 0.000 1.072 54 R CA 0.564 56.693 56.100 0.049 0.000 1.048 54 R CB 0.460 30.774 30.300 0.023 0.000 0.983 54 R HN 0.609 nan 8.270 nan 0.000 0.450 55 T N -0.497 114.076 114.554 0.031 0.000 2.748 55 T HA 0.050 4.398 4.350 -0.004 0.000 0.304 55 T C 1.655 176.412 174.700 0.095 0.000 1.041 55 T CA -0.547 61.576 62.100 0.039 0.000 1.033 55 T CB 0.567 69.436 68.868 0.002 0.000 0.995 55 T HN 0.498 nan 8.240 nan 0.000 0.536 56 L N 0.889 122.153 121.223 0.068 0.000 2.201 56 L HA -0.051 4.287 4.340 -0.004 0.000 0.212 56 L C 3.139 180.036 176.870 0.046 0.000 1.105 56 L CA 1.273 56.156 54.840 0.071 0.000 0.775 56 L CB -0.656 41.396 42.059 -0.013 0.000 0.913 56 L HN 0.921 nan 8.230 nan 0.000 0.440 57 S N -0.318 115.386 115.700 0.006 0.000 2.400 57 S HA -0.216 4.252 4.470 -0.004 0.000 0.232 57 S C 1.555 176.131 174.600 -0.041 0.000 1.025 57 S CA 1.405 59.595 58.200 -0.018 0.000 0.993 57 S CB -0.251 62.934 63.200 -0.024 0.000 0.808 57 S HN 0.425 nan 8.310 nan 0.000 0.478 58 D N -0.477 119.874 120.400 -0.082 0.000 2.378 58 D HA -0.030 4.608 4.640 -0.004 0.000 0.222 58 D C 0.117 176.181 176.300 -0.393 0.000 0.980 58 D CA 0.813 54.670 54.000 -0.239 0.000 0.907 58 D CB -0.003 40.600 40.800 -0.329 0.000 0.899 58 D HN 0.614 nan 8.370 nan 0.000 0.527 59 Y N -0.362 119.920 120.300 -0.030 0.000 2.641 59 Y HA 0.105 4.653 4.550 -0.004 0.000 0.248 59 Y C 0.171 176.044 175.900 -0.045 0.000 1.170 59 Y CA -0.626 57.462 58.100 -0.021 0.000 1.201 59 Y CB 0.213 38.645 38.460 -0.047 0.000 1.232 59 Y HN -0.237 nan 8.280 nan 0.000 0.537 60 N N 0.870 119.602 118.700 0.054 0.000 2.710 60 N HA -0.230 4.507 4.740 -0.004 0.000 0.249 60 N C -0.784 174.712 175.510 -0.023 0.000 1.059 60 N CA 0.853 53.921 53.050 0.029 0.000 0.720 60 N CB -1.487 37.041 38.487 0.067 0.000 0.983 60 N HN 0.412 nan 8.380 nan 0.000 0.544 61 I N 0.515 121.008 120.570 -0.128 0.000 2.416 61 I HA 0.027 4.195 4.170 -0.004 0.000 0.288 61 I C 1.086 177.121 176.117 -0.137 0.000 1.051 61 I CA -0.102 61.026 61.300 -0.287 0.000 1.375 61 I CB 0.620 38.332 38.000 -0.480 0.000 1.407 61 I HN 0.085 nan 8.210 nan 0.000 0.516 62 Q N 5.921 125.672 119.800 -0.081 0.000 2.738 62 Q HA 0.477 4.815 4.340 -0.004 0.000 0.197 62 Q C -0.374 175.611 176.000 -0.024 0.000 1.012 62 Q CA -0.959 54.828 55.803 -0.027 0.000 0.968 62 Q CB 0.757 29.506 28.738 0.019 0.000 1.590 62 Q HN 0.436 nan 8.270 nan 0.000 0.490 63 K N 1.086 121.487 120.400 0.001 0.000 2.258 63 K HA 0.084 4.402 4.320 -0.004 0.000 0.264 63 K C -0.144 176.503 176.600 0.080 0.000 1.007 63 K CA 0.024 56.315 56.287 0.008 0.000 0.941 63 K CB 0.373 32.882 32.500 0.014 0.000 0.966 63 K HN 0.477 nan 8.250 nan 0.000 0.480 64 E N -1.054 119.230 120.200 0.140 0.000 3.799 64 E HA -0.212 4.136 4.350 -0.004 0.000 0.320 64 E C -0.515 176.313 176.600 0.381 0.000 0.760 64 E CA 1.512 58.138 56.400 0.377 0.000 1.153 64 E CB -1.355 28.495 29.700 0.250 0.000 1.589 64 E HN 0.733 nan 8.360 nan 0.000 0.448 65 S N -0.621 115.228 115.700 0.247 0.000 2.592 65 S HA 0.503 4.970 4.470 -0.004 0.000 0.271 65 S C 0.289 175.070 174.600 0.302 0.000 1.326 65 S CA -0.315 58.046 58.200 0.269 0.000 1.024 65 S CB 1.772 65.115 63.200 0.238 0.000 0.921 65 S HN 0.063 nan 8.310 nan 0.000 0.527 66 T N 3.202 117.938 114.554 0.304 0.000 2.758 66 T HA 0.452 4.800 4.350 -0.004 0.000 0.285 66 T C -0.040 174.792 174.700 0.220 0.000 0.981 66 T CA -0.596 61.621 62.100 0.194 0.000 0.965 66 T CB 0.319 69.206 68.868 0.032 0.000 0.927 66 T HN 0.506 nan 8.240 nan 0.000 0.448 67 L N 3.272 124.574 121.223 0.132 0.000 2.379 67 L HA 0.453 4.791 4.340 -0.004 0.000 0.269 67 L C 0.492 177.340 176.870 -0.036 0.000 1.084 67 L CA -0.987 53.936 54.840 0.138 0.000 0.802 67 L CB 0.664 42.770 42.059 0.079 0.000 1.175 67 L HN 0.542 nan 8.230 nan 0.000 0.448 68 H N 2.782 121.899 119.070 0.078 0.000 2.511 68 H HA 0.276 4.830 4.556 -0.004 0.000 0.328 68 H C -0.871 174.473 175.328 0.028 0.000 1.044 68 H CA -0.787 55.287 56.048 0.042 0.000 1.212 68 H CB 2.403 32.177 29.762 0.020 0.000 1.428 68 H HN 0.213 nan 8.280 nan 0.000 0.483 69 L N 5.053 126.336 121.223 0.101 0.000 2.265 69 L HA 0.227 4.564 4.340 -0.004 0.000 0.288 69 L C -0.762 176.148 176.870 0.066 0.000 1.058 69 L CA -0.338 54.541 54.840 0.065 0.000 0.809 69 L CB 0.768 42.849 42.059 0.036 0.000 1.179 69 L HN 0.294 nan 8.230 nan 0.000 0.429 70 V N 6.687 126.632 119.914 0.051 0.000 2.459 70 V HA 0.459 4.576 4.120 -0.004 0.000 0.295 70 V C -0.124 175.985 176.094 0.025 0.000 1.029 70 V CA -0.630 61.692 62.300 0.036 0.000 0.874 70 V CB 1.837 33.677 31.823 0.029 0.000 0.985 70 V HN 0.566 nan 8.190 nan 0.000 0.438 71 L N 5.780 127.015 121.223 0.020 0.000 2.296 71 L HA 0.612 4.949 4.340 -0.004 0.000 0.286 71 L C 0.140 177.017 176.870 0.012 0.000 1.023 71 L CA -0.713 54.136 54.840 0.015 0.000 0.812 71 L CB 1.428 43.496 42.059 0.015 0.000 1.223 71 L HN 0.438 nan 8.230 nan 0.000 0.421 72 R N 5.233 125.739 120.500 0.010 0.000 2.391 72 R HA 0.494 4.832 4.340 -0.004 0.000 0.310 72 R C -0.916 175.388 176.300 0.007 0.000 1.174 72 R CA -0.270 55.835 56.100 0.008 0.000 1.118 72 R CB 0.278 30.583 30.300 0.008 0.000 1.134 72 R HN 0.535 nan 8.270 nan 0.000 0.524 73 L N 2.728 123.955 121.223 0.007 0.000 2.334 73 L HA 0.553 4.890 4.340 -0.004 0.000 0.273 73 L C 0.410 177.283 176.870 0.005 0.000 1.013 73 L CA -1.045 53.799 54.840 0.006 0.000 0.816 73 L CB 1.863 43.926 42.059 0.006 0.000 1.278 73 L HN 0.234 nan 8.230 nan 0.000 0.431 74 R N 0.766 121.269 120.500 0.005 0.000 2.308 74 R HA 0.592 4.930 4.340 -0.004 0.000 0.305 74 R C 0.117 176.419 176.300 0.004 0.000 1.053 74 R CA -0.246 55.857 56.100 0.004 0.000 0.957 74 R CB 1.243 31.546 30.300 0.004 0.000 1.022 74 R HN 0.796 nan 8.270 nan 0.000 0.461 75 G N 0.000 108.802 108.800 0.003 0.000 5.446 75 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 75 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 75 G CA 0.000 45.102 45.100 0.003 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925