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 2wx0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LR 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 0.000 176.224 176.300 -0.127 0.000 0.000 1 M CA 0.000 55.250 55.300 -0.084 0.000 0.000 1 M CB 0.000 32.552 32.600 -0.081 0.000 0.000 2 Q N 2.355 122.051 119.800 -0.173 0.000 2.235 2 Q HA 0.820 5.160 4.340 0.001 0.000 0.250 2 Q C -0.765 174.979 176.000 -0.427 0.000 0.909 2 Q CA -0.685 54.941 55.803 -0.296 0.000 0.910 2 Q CB 2.492 31.026 28.738 -0.341 0.000 1.223 2 Q HN 0.713 nan 8.270 nan 0.000 0.432 3 I N -2.376 117.895 120.570 -0.498 0.000 3.145 3 I HA 0.647 4.817 4.170 0.001 0.000 0.313 3 I C -1.240 174.472 176.117 -0.675 0.000 1.122 3 I CA -1.224 59.745 61.300 -0.552 0.000 0.987 3 I CB 1.737 39.573 38.000 -0.273 0.000 1.236 3 I HN 0.287 nan 8.210 nan 0.000 0.453 4 F N 1.757 121.682 119.950 -0.042 0.000 2.532 4 F HA 0.707 5.235 4.527 0.001 0.000 0.321 4 F C -0.298 175.459 175.800 -0.072 0.000 1.089 4 F CA -1.038 56.933 58.000 -0.049 0.000 0.926 4 F CB 2.140 41.114 39.000 -0.043 0.000 1.168 4 F HN 0.091 nan 8.300 nan 0.000 0.459 5 V N 2.528 122.511 119.914 0.114 0.000 2.407 5 V HA 0.362 4.483 4.120 0.001 0.000 0.291 5 V C -0.410 175.684 176.094 -0.000 0.000 1.018 5 V CA -1.095 61.216 62.300 0.019 0.000 0.842 5 V CB 1.494 33.321 31.823 0.007 0.000 0.996 5 V HN 0.676 nan 8.190 nan 0.000 0.426 6 K N 3.562 123.909 120.400 -0.088 0.000 2.211 6 K HA 0.570 4.891 4.320 0.001 0.000 0.275 6 K C 0.386 176.992 176.600 0.011 0.000 1.024 6 K CA -0.316 55.929 56.287 -0.070 0.000 0.887 6 K CB 1.300 33.696 32.500 -0.173 0.000 1.084 6 K HN 0.858 nan 8.250 nan 0.000 0.463 7 T N 0.965 115.541 114.554 0.037 0.000 2.847 7 T HA 0.158 4.508 4.350 0.001 0.000 0.279 7 T C 1.001 175.747 174.700 0.077 0.000 0.984 7 T CA -0.817 61.317 62.100 0.056 0.000 0.988 7 T CB 0.635 69.525 68.868 0.036 0.000 1.040 7 T HN 0.434 nan 8.240 nan 0.000 0.528 8 L N 1.527 122.790 121.223 0.065 0.000 2.633 8 L HA 0.126 4.466 4.340 0.001 0.000 0.235 8 L C 2.443 179.335 176.870 0.037 0.000 1.163 8 L CA 1.836 56.709 54.840 0.054 0.000 0.859 8 L CB -1.059 41.022 42.059 0.037 0.000 0.973 8 L HN 1.087 nan 8.230 nan 0.000 0.451 9 T N -5.519 109.055 114.554 0.033 0.000 3.085 9 T HA 0.454 4.804 4.350 0.001 0.000 0.264 9 T C 1.346 176.059 174.700 0.020 0.000 1.019 9 T CA 0.406 62.519 62.100 0.022 0.000 0.910 9 T CB 0.550 69.428 68.868 0.016 0.000 1.059 9 T HN 0.338 nan 8.240 nan 0.000 0.542 10 G N 1.718 110.535 108.800 0.028 0.000 2.279 10 G HA2 -0.247 3.713 3.960 0.001 0.000 0.223 10 G HA3 -0.247 3.713 3.960 0.001 0.000 0.223 10 G C 0.058 174.964 174.900 0.010 0.000 1.015 10 G CA -0.035 45.077 45.100 0.020 0.000 0.621 10 G HN 0.736 nan 8.290 nan 0.000 0.506 11 K N 2.259 122.665 120.400 0.011 0.000 2.466 11 K HA 0.302 4.623 4.320 0.001 0.000 0.278 11 K C -0.314 176.288 176.600 0.004 0.000 1.048 11 K CA 0.914 57.205 56.287 0.006 0.000 1.088 11 K CB -0.066 32.441 32.500 0.011 0.000 0.884 11 K HN 0.243 nan 8.250 nan 0.000 0.478 12 T N 5.356 119.906 114.554 -0.007 0.000 2.829 12 T HA 0.452 4.802 4.350 0.001 0.000 0.282 12 T C 0.020 174.741 174.700 0.034 0.000 0.990 12 T CA -0.518 61.579 62.100 -0.005 0.000 1.028 12 T CB 0.730 69.557 68.868 -0.068 0.000 0.951 12 T HN 0.423 nan 8.240 nan 0.000 0.460 13 I N 2.209 122.826 120.570 0.078 0.000 2.465 13 I HA 0.320 4.490 4.170 0.001 0.000 0.291 13 I C 0.147 176.362 176.117 0.163 0.000 1.014 13 I CA -0.678 60.675 61.300 0.089 0.000 1.093 13 I CB 2.204 40.233 38.000 0.049 0.000 1.267 13 I HN 0.496 nan 8.210 nan 0.000 0.431 14 T N 6.903 121.549 114.554 0.153 0.000 2.767 14 T HA 0.617 4.967 4.350 0.001 0.000 0.284 14 T C -0.236 174.467 174.700 0.006 0.000 0.973 14 T CA -0.369 61.813 62.100 0.137 0.000 0.996 14 T CB 0.712 69.688 68.868 0.180 0.000 0.927 14 T HN 0.253 nan 8.240 nan 0.000 0.456 15 L N 2.306 123.480 121.223 -0.081 0.000 2.333 15 L HA 0.614 4.954 4.340 0.001 0.000 0.269 15 L C -0.097 176.706 176.870 -0.112 0.000 1.010 15 L CA -1.134 53.658 54.840 -0.080 0.000 0.818 15 L CB 2.077 44.090 42.059 -0.078 0.000 1.306 15 L HN 0.443 nan 8.230 nan 0.000 0.430 16 E N 1.767 121.921 120.200 -0.078 0.000 2.109 16 E HA 0.504 4.854 4.350 0.001 0.000 0.278 16 E C -1.114 175.443 176.600 -0.072 0.000 0.954 16 E CA -0.339 56.015 56.400 -0.076 0.000 0.779 16 E CB 1.380 31.050 29.700 -0.050 0.000 1.093 16 E HN 0.353 nan 8.360 nan 0.000 0.401 17 V N 0.758 120.622 119.914 -0.083 0.000 3.130 17 V HA 0.712 4.832 4.120 0.001 0.000 0.310 17 V C -0.712 175.344 176.094 -0.064 0.000 1.158 17 V CA -0.955 61.301 62.300 -0.073 0.000 1.029 17 V CB 2.280 34.050 31.823 -0.089 0.000 1.057 17 V HN 0.426 nan 8.190 nan 0.000 0.436 18 E N 1.750 121.919 120.200 -0.052 0.000 2.207 18 E HA 0.488 4.839 4.350 0.001 0.000 0.270 18 E C -2.308 174.264 176.600 -0.045 0.000 0.927 18 E CA -2.269 54.104 56.400 -0.045 0.000 0.799 18 E CB 2.098 31.777 29.700 -0.034 0.000 1.172 18 E HN 0.510 nan 8.360 nan 0.000 0.404 19 P HA -0.122 nan 4.420 nan 0.000 0.222 19 P C 1.024 178.305 177.300 -0.033 0.000 1.147 19 P CA 1.192 64.268 63.100 -0.040 0.000 0.790 19 P CB 0.263 31.943 31.700 -0.033 0.000 0.780 20 S N -2.720 112.963 115.700 -0.029 0.000 2.593 20 S HA 0.036 4.506 4.470 0.001 0.000 0.217 20 S C 0.590 175.177 174.600 -0.022 0.000 0.966 20 S CA -0.214 57.971 58.200 -0.024 0.000 0.914 20 S CB -0.855 62.332 63.200 -0.022 0.000 0.776 20 S HN -0.015 nan 8.310 nan 0.000 0.523 21 D N 3.827 124.212 120.400 -0.025 0.000 2.424 21 D HA 0.226 4.867 4.640 0.001 0.000 0.244 21 D C 0.678 176.971 176.300 -0.011 0.000 1.134 21 D CA 0.489 54.476 54.000 -0.021 0.000 0.881 21 D CB 1.334 42.116 40.800 -0.031 0.000 1.191 21 D HN 0.488 nan 8.370 nan 0.000 0.445 22 T N -0.540 114.012 114.554 -0.004 0.000 2.882 22 T HA 0.148 4.498 4.350 0.001 0.000 0.287 22 T C 1.823 176.533 174.700 0.017 0.000 1.014 22 T CA -0.889 61.218 62.100 0.011 0.000 1.049 22 T CB 0.747 69.621 68.868 0.010 0.000 1.001 22 T HN 0.125 nan 8.240 nan 0.000 0.525 23 I N 1.096 121.691 120.570 0.043 0.000 2.315 23 I HA -0.155 4.016 4.170 0.001 0.000 0.251 23 I C 2.268 178.393 176.117 0.013 0.000 1.125 23 I CA 1.535 62.854 61.300 0.033 0.000 1.392 23 I CB -1.605 36.433 38.000 0.064 0.000 1.065 23 I HN 0.737 nan 8.210 nan 0.000 0.424 24 E N 0.702 120.911 120.200 0.015 0.000 2.107 24 E HA -0.135 4.216 4.350 0.001 0.000 0.191 24 E C 1.909 178.509 176.600 -0.000 0.000 0.982 24 E CA 0.674 57.078 56.400 0.007 0.000 0.809 24 E CB -0.312 29.393 29.700 0.009 0.000 0.756 24 E HN 0.426 nan 8.360 nan 0.000 0.459 25 N N 0.378 119.076 118.700 -0.003 0.000 2.069 25 N HA -0.133 4.607 4.740 0.001 0.000 0.191 25 N C 1.825 177.326 175.510 -0.015 0.000 1.031 25 N CA 1.153 54.197 53.050 -0.009 0.000 0.852 25 N CB -0.556 37.923 38.487 -0.013 0.000 1.018 25 N HN 0.034 nan 8.380 nan 0.000 0.423 26 V N 1.620 121.523 119.914 -0.019 0.000 2.332 26 V HA -0.231 3.890 4.120 0.001 0.000 0.248 26 V C 2.167 178.249 176.094 -0.020 0.000 1.055 26 V CA 1.572 63.856 62.300 -0.028 0.000 1.038 26 V CB -0.388 31.412 31.823 -0.039 0.000 0.651 26 V HN 0.348 nan 8.190 nan 0.000 0.450 27 K N 0.060 120.452 120.400 -0.012 0.000 2.097 27 K HA -0.093 4.228 4.320 0.001 0.000 0.205 27 K C 2.277 178.874 176.600 -0.005 0.000 1.050 27 K CA 1.393 57.676 56.287 -0.007 0.000 0.938 27 K CB -0.367 32.132 32.500 -0.002 0.000 0.718 27 K HN 0.487 nan 8.250 nan 0.000 0.442 28 A N 1.764 124.580 122.820 -0.006 0.000 1.969 28 A HA -0.160 4.160 4.320 0.001 0.000 0.218 28 A C 1.841 179.420 177.584 -0.007 0.000 1.169 28 A CA 1.329 53.362 52.037 -0.005 0.000 0.635 28 A CB -0.195 18.802 19.000 -0.005 0.000 0.810 28 A HN 0.177 nan 8.150 nan 0.000 0.445 29 K N -0.347 120.047 120.400 -0.011 0.000 2.057 29 K HA -0.022 4.298 4.320 0.001 0.000 0.207 29 K C 1.705 178.299 176.600 -0.010 0.000 1.049 29 K CA 1.484 57.763 56.287 -0.013 0.000 0.931 29 K CB -0.328 32.159 32.500 -0.021 0.000 0.714 29 K HN 0.525 nan 8.250 nan 0.000 0.440 30 I N 1.133 121.698 120.570 -0.009 0.000 2.315 30 I HA -0.294 3.876 4.170 0.001 0.000 0.248 30 I C 2.780 178.897 176.117 -0.000 0.000 1.117 30 I CA 1.136 62.434 61.300 -0.003 0.000 1.404 30 I CB -0.230 37.769 38.000 -0.002 0.000 1.071 30 I HN 0.282 nan 8.210 nan 0.000 0.419 31 Q N 1.077 120.877 119.800 -0.001 0.000 2.084 31 Q HA -0.260 4.080 4.340 0.001 0.000 0.202 31 Q C 1.627 177.627 176.000 0.000 0.000 0.978 31 Q CA 1.992 57.795 55.803 0.001 0.000 0.844 31 Q CB 0.055 28.793 28.738 0.000 0.000 0.898 31 Q HN 0.405 nan 8.270 nan 0.000 0.426 32 D N 0.014 120.413 120.400 -0.001 0.000 2.178 32 D HA -0.111 4.529 4.640 0.001 0.000 0.201 32 D C 1.546 177.846 176.300 0.000 0.000 0.980 32 D CA 1.100 55.099 54.000 -0.001 0.000 0.842 32 D CB 0.100 40.898 40.800 -0.004 0.000 0.948 32 D HN 0.305 nan 8.370 nan 0.000 0.472 33 K N -0.041 120.359 120.400 0.001 0.000 2.202 33 K HA 0.036 4.356 4.320 0.001 0.000 0.201 33 K C 1.290 177.893 176.600 0.006 0.000 1.051 33 K CA 0.628 56.917 56.287 0.004 0.000 0.977 33 K CB 0.460 32.963 32.500 0.005 0.000 0.792 33 K HN -0.004 nan 8.250 nan 0.000 0.469 34 E N -0.688 119.515 120.200 0.005 0.000 2.511 34 E HA 0.087 4.437 4.350 0.001 0.000 0.209 34 E C 0.810 177.414 176.600 0.006 0.000 0.986 34 E CA 0.342 56.746 56.400 0.007 0.000 0.974 34 E CB 1.189 30.894 29.700 0.009 0.000 1.030 34 E HN 0.420 nan 8.360 nan 0.000 0.490 35 G N 2.225 111.027 108.800 0.004 0.000 2.153 35 G HA2 -0.299 3.662 3.960 0.001 0.000 0.252 35 G HA3 -0.299 3.662 3.960 0.001 0.000 0.252 35 G C 0.326 175.229 174.900 0.004 0.000 0.994 35 G CA 0.425 45.527 45.100 0.004 0.000 0.698 35 G HN 0.265 nan 8.290 nan 0.000 0.521 36 I N 1.489 122.062 120.570 0.005 0.000 2.395 36 I HA 0.282 4.452 4.170 0.001 0.000 0.289 36 I C -1.867 174.253 176.117 0.005 0.000 1.023 36 I CA -2.377 58.926 61.300 0.006 0.000 1.350 36 I CB 1.229 39.233 38.000 0.007 0.000 1.409 36 I HN -0.145 nan 8.210 nan 0.000 0.507 37 P HA 0.106 nan 4.420 nan 0.000 0.271 37 P C -2.083 175.220 177.300 0.005 0.000 1.216 37 P CA -1.143 61.960 63.100 0.004 0.000 0.771 37 P CB 0.216 31.919 31.700 0.004 0.000 0.864 38 P HA -0.242 nan 4.420 nan 0.000 0.217 38 P C 0.780 178.084 177.300 0.006 0.000 1.151 38 P CA 1.664 64.766 63.100 0.004 0.000 0.849 38 P CB -0.331 31.372 31.700 0.004 0.000 0.787 39 D N -1.293 119.111 120.400 0.006 0.000 2.310 39 D HA -0.181 4.459 4.640 0.001 0.000 0.212 39 D C 1.582 177.886 176.300 0.007 0.000 0.965 39 D CA 0.895 54.899 54.000 0.007 0.000 0.879 39 D CB -0.768 40.035 40.800 0.006 0.000 0.921 39 D HN 0.261 nan 8.370 nan 0.000 0.510 40 Q N -0.536 119.268 119.800 0.007 0.000 2.319 40 Q HA 0.122 4.463 4.340 0.001 0.000 0.209 40 Q C 0.020 176.025 176.000 0.010 0.000 0.884 40 Q CA 0.026 55.834 55.803 0.008 0.000 0.938 40 Q CB 0.505 29.248 28.738 0.008 0.000 1.098 40 Q HN 0.417 nan 8.270 nan 0.000 0.517 41 Q N 1.104 120.909 119.800 0.009 0.000 2.274 41 Q HA 0.353 4.694 4.340 0.001 0.000 0.256 41 Q C -0.704 175.302 176.000 0.011 0.000 0.927 41 Q CA -0.023 55.786 55.803 0.010 0.000 0.939 41 Q CB 1.200 29.943 28.738 0.008 0.000 1.201 41 Q HN 0.015 nan 8.270 nan 0.000 0.426 42 R N 2.326 122.835 120.500 0.014 0.000 2.445 42 R HA 0.485 4.825 4.340 0.001 0.000 0.308 42 R C -0.835 175.475 176.300 0.017 0.000 0.961 42 R CA -0.530 55.577 56.100 0.012 0.000 0.862 42 R CB 1.214 31.522 30.300 0.014 0.000 1.144 42 R HN 0.437 nan 8.270 nan 0.000 0.447 43 L N 4.720 125.945 121.223 0.004 0.000 2.287 43 L HA 0.474 4.814 4.340 0.001 0.000 0.287 43 L C -0.493 176.384 176.870 0.012 0.000 1.022 43 L CA -0.857 53.987 54.840 0.008 0.000 0.814 43 L CB 1.171 43.216 42.059 -0.024 0.000 1.217 43 L HN 0.382 nan 8.230 nan 0.000 0.420 44 I N 3.675 124.288 120.570 0.072 0.000 2.377 44 I HA 0.438 4.608 4.170 0.001 0.000 0.293 44 I C -0.629 175.613 176.117 0.209 0.000 0.987 44 I CA -0.493 60.862 61.300 0.092 0.000 1.185 44 I CB 1.325 39.370 38.000 0.076 0.000 1.341 44 I HN 0.375 nan 8.210 nan 0.000 0.455 45 F N 4.742 124.670 119.950 -0.036 0.000 2.588 45 F HA 0.634 5.163 4.527 0.002 0.000 0.314 45 F C 0.566 176.360 175.800 -0.010 0.000 1.134 45 F CA -0.464 57.530 58.000 -0.010 0.000 0.961 45 F CB 1.826 40.784 39.000 -0.070 0.000 1.239 45 F HN 0.720 nan 8.300 nan 0.000 0.448 46 A N 3.650 126.090 122.820 -0.634 0.000 2.783 46 A HA 0.139 4.460 4.320 0.001 0.000 0.292 46 A C 1.694 179.171 177.584 -0.179 0.000 1.495 46 A CA 1.647 53.399 52.037 -0.475 0.000 0.787 46 A CB -2.187 16.480 19.000 -0.554 0.000 1.017 46 A HN 2.763 nan 8.150 nan 0.000 0.516 47 G N -2.248 106.480 108.800 -0.119 0.000 2.179 47 G HA2 -0.281 3.679 3.960 0.001 0.000 0.260 47 G HA3 -0.281 3.679 3.960 0.001 0.000 0.260 47 G C 0.106 174.989 174.900 -0.029 0.000 0.977 47 G CA 1.242 46.303 45.100 -0.065 0.000 0.641 47 G HN 1.178 nan 8.290 nan 0.000 0.533 48 K N 0.253 120.644 120.400 -0.014 0.000 2.259 48 K HA 0.491 4.811 4.320 0.001 0.000 0.252 48 K C 0.178 176.766 176.600 -0.019 0.000 0.936 48 K CA -0.657 55.631 56.287 0.003 0.000 0.810 48 K CB 1.593 34.115 32.500 0.036 0.000 1.143 48 K HN 0.247 nan 8.250 nan 0.000 0.427 49 Q N 3.851 123.642 119.800 -0.015 0.000 2.297 49 Q HA 0.149 4.489 4.340 0.001 0.000 0.267 49 Q C -0.909 175.037 176.000 -0.091 0.000 1.006 49 Q CA -0.282 55.502 55.803 -0.033 0.000 0.896 49 Q CB 0.517 29.252 28.738 -0.005 0.000 1.186 49 Q HN 0.469 nan 8.270 nan 0.000 0.392 50 L N 3.898 125.014 121.223 -0.177 0.000 2.349 50 L HA 0.290 4.630 4.340 0.001 0.000 0.275 50 L C 0.133 176.981 176.870 -0.037 0.000 1.115 50 L CA -0.557 54.083 54.840 -0.333 0.000 0.820 50 L CB 0.747 42.535 42.059 -0.453 0.000 1.135 50 L HN 0.610 nan 8.230 nan 0.000 0.445 51 E N 1.669 121.964 120.200 0.158 0.000 2.216 51 E HA 0.100 4.451 4.350 0.001 0.000 0.279 51 E C 0.004 176.690 176.600 0.144 0.000 0.997 51 E CA -0.560 55.932 56.400 0.153 0.000 0.817 51 E CB 1.574 31.379 29.700 0.176 0.000 1.096 51 E HN 0.442 nan 8.360 nan 0.000 0.393 52 D N 2.390 122.839 120.400 0.081 0.000 2.239 52 D HA -0.146 4.494 4.640 0.001 0.000 0.202 52 D C 1.715 178.050 176.300 0.058 0.000 0.993 52 D CA 1.507 55.543 54.000 0.059 0.000 0.874 52 D CB -0.097 40.725 40.800 0.036 0.000 0.922 52 D HN 0.726 nan 8.370 nan 0.000 0.464 53 G N 0.868 109.703 108.800 0.059 0.000 2.418 53 G HA2 -0.206 3.754 3.960 0.001 0.000 0.217 53 G HA3 -0.206 3.754 3.960 0.001 0.000 0.217 53 G C 0.953 175.868 174.900 0.025 0.000 1.158 53 G CA 0.396 45.517 45.100 0.034 0.000 0.771 53 G HN 0.167 nan 8.290 nan 0.000 0.545 54 R N 0.463 120.992 120.500 0.048 0.000 2.546 54 R HA 0.425 4.765 4.340 0.001 0.000 0.266 54 R C 0.470 176.785 176.300 0.025 0.000 1.086 54 R CA -0.096 55.992 56.100 -0.020 0.000 1.160 54 R CB -0.652 29.523 30.300 -0.208 0.000 1.138 54 R HN 0.246 nan 8.270 nan 0.000 0.567 55 T N -2.845 111.693 114.554 -0.027 0.000 2.897 55 T HA 0.345 4.696 4.350 0.001 0.000 0.278 55 T C 1.678 176.401 174.700 0.039 0.000 0.981 55 T CA -0.886 61.215 62.100 0.001 0.000 0.973 55 T CB 0.693 69.545 68.868 -0.027 0.000 1.092 55 T HN 0.411 nan 8.240 nan 0.000 0.543 56 L N 0.988 122.226 121.223 0.025 0.000 2.046 56 L HA -0.080 4.260 4.340 0.001 0.000 0.208 56 L C 3.207 180.080 176.870 0.004 0.000 1.077 56 L CA 1.663 56.511 54.840 0.014 0.000 0.747 56 L CB -0.841 41.184 42.059 -0.056 0.000 0.896 56 L HN 0.948 nan 8.230 nan 0.000 0.432 57 S N -0.942 114.746 115.700 -0.020 0.000 2.382 57 S HA -0.205 4.266 4.470 0.001 0.000 0.228 57 S C 1.562 176.140 174.600 -0.037 0.000 1.027 57 S CA 1.248 59.434 58.200 -0.022 0.000 0.991 57 S CB -0.456 62.728 63.200 -0.027 0.000 0.823 57 S HN 0.357 nan 8.310 nan 0.000 0.469 58 D N 1.233 121.579 120.400 -0.091 0.000 2.116 58 D HA -0.128 4.513 4.640 0.001 0.000 0.193 58 D C 1.217 177.382 176.300 -0.224 0.000 0.998 58 D CA 1.442 55.316 54.000 -0.210 0.000 0.836 58 D CB -0.512 40.073 40.800 -0.358 0.000 0.951 58 D HN 0.667 nan 8.370 nan 0.000 0.449 59 Y N -0.233 120.067 120.300 0.000 0.000 2.471 59 Y HA 0.041 4.590 4.550 -0.002 0.000 0.286 59 Y C 0.536 176.480 175.900 0.073 0.000 1.188 59 Y CA -0.333 57.791 58.100 0.040 0.000 1.286 59 Y CB -0.072 38.397 38.460 0.014 0.000 1.072 59 Y HN -0.142 nan 8.280 nan 0.000 0.517 60 N N 1.103 119.883 118.700 0.133 0.000 2.725 60 N HA -0.227 4.513 4.740 0.001 0.000 0.251 60 N C -1.042 174.541 175.510 0.122 0.000 1.031 60 N CA 0.362 53.483 53.050 0.118 0.000 0.720 60 N CB -1.352 37.221 38.487 0.144 0.000 0.930 60 N HN 0.375 nan 8.380 nan 0.000 0.543 61 I N 0.964 121.528 120.570 -0.010 0.000 2.312 61 I HA 0.162 4.332 4.170 0.001 0.000 0.291 61 I C 0.830 176.895 176.117 -0.087 0.000 1.031 61 I CA -0.324 60.863 61.300 -0.189 0.000 1.293 61 I CB 1.177 38.895 38.000 -0.470 0.000 1.403 61 I HN 0.228 nan 8.210 nan 0.000 0.484 62 Q N 5.496 125.286 119.800 -0.017 0.000 2.240 62 Q HA 0.334 4.675 4.340 0.001 0.000 0.260 62 Q C -0.540 175.444 176.000 -0.026 0.000 1.018 62 Q CA -0.996 54.804 55.803 -0.004 0.000 0.898 62 Q CB 1.217 29.980 28.738 0.041 0.000 1.301 62 Q HN 0.353 nan 8.270 nan 0.000 0.469 63 K N 1.675 122.056 120.400 -0.032 0.000 2.548 63 K HA -0.223 4.097 4.320 0.001 0.000 0.277 63 K C -0.674 175.906 176.600 -0.032 0.000 1.001 63 K CA 0.851 57.106 56.287 -0.053 0.000 1.102 63 K CB -0.065 32.415 32.500 -0.033 0.000 0.848 63 K HN 0.830 nan 8.250 nan 0.000 0.487 64 E N -0.113 120.019 120.200 -0.114 0.000 3.628 64 E HA -0.170 4.180 4.350 0.001 0.000 0.309 64 E C -0.844 175.830 176.600 0.123 0.000 0.839 64 E CA 1.037 57.411 56.400 -0.044 0.000 1.123 64 E CB -1.327 28.461 29.700 0.145 0.000 1.568 64 E HN 0.767 nan 8.360 nan 0.000 0.440 65 S N 0.948 116.686 115.700 0.065 0.000 2.558 65 S HA 0.092 4.563 4.470 0.001 0.000 0.291 65 S C 0.295 175.013 174.600 0.197 0.000 1.306 65 S CA 0.376 58.682 58.200 0.176 0.000 1.056 65 S CB 0.918 64.153 63.200 0.059 0.000 0.836 65 S HN 0.150 nan 8.310 nan 0.000 0.504 66 T N 4.761 119.488 114.554 0.288 0.000 2.749 66 T HA 0.423 4.773 4.350 0.001 0.000 0.287 66 T C 0.142 174.947 174.700 0.174 0.000 0.970 66 T CA -0.485 61.729 62.100 0.189 0.000 0.980 66 T CB 0.168 69.091 68.868 0.092 0.000 0.924 66 T HN 0.331 nan 8.240 nan 0.000 0.456 67 L N 3.087 124.344 121.223 0.057 0.000 2.399 67 L HA 0.539 4.879 4.340 0.001 0.000 0.265 67 L C -0.091 176.707 176.870 -0.120 0.000 1.089 67 L CA -0.986 53.899 54.840 0.076 0.000 0.802 67 L CB 0.636 42.701 42.059 0.009 0.000 1.180 67 L HN 0.658 nan 8.230 nan 0.000 0.454 68 H N 1.001 120.129 119.070 0.097 0.000 2.505 68 H HA 0.377 4.933 4.556 0.000 0.000 0.338 68 H C -0.806 174.543 175.328 0.036 0.000 1.057 68 H CA -0.566 55.517 56.048 0.058 0.000 1.202 68 H CB 1.891 31.679 29.762 0.044 0.000 1.466 68 H HN 0.242 nan 8.280 nan 0.000 0.499 69 L N 5.021 126.314 121.223 0.116 0.000 2.260 69 L HA 0.334 4.674 4.340 0.001 0.000 0.289 69 L C -1.072 175.839 176.870 0.069 0.000 1.057 69 L CA -0.336 54.546 54.840 0.070 0.000 0.811 69 L CB 0.379 42.463 42.059 0.041 0.000 1.184 69 L HN 0.433 nan 8.230 nan 0.000 0.429 70 V N 6.869 126.815 119.914 0.053 0.000 2.357 70 V HA 0.365 4.486 4.120 0.001 0.000 0.284 70 V C 0.213 176.322 176.094 0.025 0.000 1.018 70 V CA -0.667 61.656 62.300 0.038 0.000 0.841 70 V CB 1.398 33.239 31.823 0.031 0.000 0.991 70 V HN 0.567 nan 8.190 nan 0.000 0.437 71 L N 5.646 126.882 121.223 0.022 0.000 2.305 71 L HA 0.652 4.992 4.340 0.001 0.000 0.281 71 L C 0.194 177.071 176.870 0.012 0.000 1.085 71 L CA -0.045 54.804 54.840 0.016 0.000 0.813 71 L CB 1.136 43.203 42.059 0.015 0.000 1.157 71 L HN 0.655 nan 8.230 nan 0.000 0.436 72 R N 0.000 120.506 120.500 0.011 0.000 2.786 72 R HA 0.000 4.340 4.340 0.001 0.000 0.208 72 R CA 0.000 56.105 56.100 0.009 0.000 0.921 72 R CB 0.000 30.305 30.300 0.009 0.000 0.687 72 R HN 0.000 nan 8.270 nan 0.000 0.535