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 2wx1_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 0.000 176.227 176.300 -0.122 0.000 0.000 1 M CA 0.000 55.256 55.300 -0.074 0.000 0.000 1 M CB 0.000 32.565 32.600 -0.059 0.000 0.000 2 Q N 3.632 123.340 119.800 -0.153 0.000 2.307 2 Q HA 0.723 5.068 4.340 0.008 0.000 0.259 2 Q C -0.592 175.140 176.000 -0.445 0.000 0.998 2 Q CA -0.289 55.346 55.803 -0.281 0.000 0.923 2 Q CB 0.353 28.929 28.738 -0.271 0.000 1.196 2 Q HN 0.809 nan 8.270 nan 0.000 0.416 3 I N -2.281 117.990 120.570 -0.499 0.000 3.449 3 I HA 0.966 5.141 4.170 0.008 0.000 0.294 3 I C -0.749 174.875 176.117 -0.821 0.000 1.163 3 I CA -1.475 59.515 61.300 -0.517 0.000 1.010 3 I CB 1.949 39.813 38.000 -0.226 0.000 1.307 3 I HN 0.462 nan 8.210 nan 0.000 0.518 4 F N 0.382 120.299 119.950 -0.056 0.000 2.576 4 F HA 0.640 5.172 4.527 0.007 0.000 0.313 4 F C -0.564 175.186 175.800 -0.085 0.000 1.078 4 F CA -0.914 57.050 58.000 -0.060 0.000 0.921 4 F CB 2.199 41.167 39.000 -0.053 0.000 1.232 4 F HN 0.052 nan 8.300 nan 0.000 0.459 5 V N 2.012 121.985 119.914 0.098 0.000 2.327 5 V HA 0.426 4.551 4.120 0.008 0.000 0.272 5 V C -0.085 176.012 176.094 0.005 0.000 1.019 5 V CA -1.143 61.164 62.300 0.011 0.000 0.814 5 V CB 0.718 32.540 31.823 -0.002 0.000 1.040 5 V HN 0.753 nan 8.190 nan 0.000 0.440 6 K N 2.204 122.564 120.400 -0.066 0.000 2.336 6 K HA 0.489 4.814 4.320 0.008 0.000 0.290 6 K C 0.773 177.403 176.600 0.049 0.000 1.067 6 K CA 0.253 56.524 56.287 -0.027 0.000 0.962 6 K CB -0.298 32.153 32.500 -0.081 0.000 1.008 6 K HN 0.888 nan 8.250 nan 0.000 0.467 7 T N -0.909 113.676 114.554 0.052 0.000 2.680 7 T HA 0.167 4.521 4.350 0.008 0.000 0.314 7 T C 0.843 175.591 174.700 0.079 0.000 1.045 7 T CA -0.471 61.665 62.100 0.060 0.000 1.025 7 T CB 0.451 69.342 68.868 0.040 0.000 1.000 7 T HN 0.329 nan 8.240 nan 0.000 0.535 8 L N 1.686 122.947 121.223 0.063 0.000 2.672 8 L HA 0.239 4.584 4.340 0.008 0.000 0.236 8 L C 1.891 178.783 176.870 0.036 0.000 1.186 8 L CA 0.976 55.848 54.840 0.053 0.000 0.977 8 L CB -0.808 41.274 42.059 0.038 0.000 1.203 8 L HN 1.104 nan 8.230 nan 0.000 0.448 9 T N -5.952 108.624 114.554 0.036 0.000 3.170 9 T HA 0.459 4.814 4.350 0.008 0.000 0.288 9 T C 1.263 175.978 174.700 0.025 0.000 0.992 9 T CA 0.234 62.350 62.100 0.025 0.000 0.909 9 T CB 0.630 69.510 68.868 0.020 0.000 1.133 9 T HN 0.260 nan 8.240 nan 0.000 0.530 10 G N 1.107 109.927 108.800 0.034 0.000 2.299 10 G HA2 -0.065 3.900 3.960 0.008 0.000 0.237 10 G HA3 -0.065 3.900 3.960 0.008 0.000 0.237 10 G C 0.502 175.417 174.900 0.026 0.000 1.027 10 G CA 0.272 45.390 45.100 0.030 0.000 0.619 10 G HN 1.110 nan 8.290 nan 0.000 0.513 11 K N 0.742 121.158 120.400 0.026 0.000 2.436 11 K HA 0.592 4.917 4.320 0.008 0.000 0.275 11 K C 0.293 176.911 176.600 0.030 0.000 0.999 11 K CA 1.151 57.453 56.287 0.025 0.000 0.980 11 K CB 0.189 32.703 32.500 0.024 0.000 0.919 11 K HN 0.793 nan 8.250 nan 0.000 0.484 12 T N 2.228 116.802 114.554 0.033 0.000 2.812 12 T HA 0.543 4.898 4.350 0.008 0.000 0.282 12 T C -0.192 174.559 174.700 0.085 0.000 0.990 12 T CA -0.276 61.855 62.100 0.053 0.000 0.960 12 T CB 0.270 69.157 68.868 0.032 0.000 0.948 12 T HN 0.490 nan 8.240 nan 0.000 0.438 13 I N 2.521 123.146 120.570 0.091 0.000 2.392 13 I HA 0.337 4.512 4.170 0.008 0.000 0.295 13 I C 0.371 176.539 176.117 0.086 0.000 0.985 13 I CA -0.704 60.638 61.300 0.070 0.000 1.221 13 I CB 1.637 39.655 38.000 0.029 0.000 1.366 13 I HN 0.453 nan 8.210 nan 0.000 0.467 14 T N 7.312 121.890 114.554 0.040 0.000 2.743 14 T HA 0.564 4.919 4.350 0.008 0.000 0.292 14 T C -0.144 174.478 174.700 -0.130 0.000 0.972 14 T CA -0.363 61.690 62.100 -0.079 0.000 0.967 14 T CB 0.465 69.312 68.868 -0.035 0.000 0.926 14 T HN 0.270 nan 8.240 nan 0.000 0.459 15 L N 2.751 123.850 121.223 -0.207 0.000 2.333 15 L HA 0.613 4.958 4.340 0.008 0.000 0.269 15 L C 0.157 176.918 176.870 -0.181 0.000 1.010 15 L CA -1.013 53.734 54.840 -0.154 0.000 0.818 15 L CB 2.134 44.119 42.059 -0.123 0.000 1.306 15 L HN 0.545 nan 8.230 nan 0.000 0.430 16 E N 2.079 122.204 120.200 -0.125 0.000 2.141 16 E HA 0.522 4.877 4.350 0.008 0.000 0.259 16 E C -1.324 175.223 176.600 -0.088 0.000 0.883 16 E CA -0.561 55.772 56.400 -0.112 0.000 0.744 16 E CB 1.383 31.032 29.700 -0.086 0.000 1.150 16 E HN 0.400 nan 8.360 nan 0.000 0.420 17 V N -0.403 119.455 119.914 -0.093 0.000 3.102 17 V HA 0.935 5.060 4.120 0.008 0.000 0.312 17 V C -0.249 175.806 176.094 -0.064 0.000 1.135 17 V CA -0.589 61.667 62.300 -0.073 0.000 1.022 17 V CB 1.072 32.848 31.823 -0.079 0.000 1.056 17 V HN 0.615 nan 8.190 nan 0.000 0.436 18 E N 1.072 121.243 120.200 -0.049 0.000 2.214 18 E HA 0.670 5.025 4.350 0.008 0.000 0.274 18 E C -2.479 174.098 176.600 -0.038 0.000 0.977 18 E CA -1.906 54.471 56.400 -0.040 0.000 0.827 18 E CB 1.064 30.746 29.700 -0.030 0.000 1.130 18 E HN 0.768 nan 8.360 nan 0.000 0.394 19 P HA -0.106 nan 4.420 nan 0.000 0.226 19 P C 0.923 178.210 177.300 -0.020 0.000 1.146 19 P CA 1.774 64.857 63.100 -0.028 0.000 0.773 19 P CB 0.347 32.034 31.700 -0.021 0.000 0.772 20 S N -3.237 112.452 115.700 -0.019 0.000 2.572 20 S HA 0.126 4.601 4.470 0.008 0.000 0.228 20 S C 0.414 175.007 174.600 -0.013 0.000 0.963 20 S CA -0.466 57.725 58.200 -0.014 0.000 0.939 20 S CB -0.495 62.697 63.200 -0.014 0.000 0.804 20 S HN -0.072 nan 8.310 nan 0.000 0.480 21 D N 3.779 124.169 120.400 -0.016 0.000 2.264 21 D HA 0.302 4.947 4.640 0.008 0.000 0.250 21 D C 0.720 177.019 176.300 -0.003 0.000 1.113 21 D CA 0.241 54.232 54.000 -0.015 0.000 0.871 21 D CB 1.707 42.491 40.800 -0.026 0.000 1.167 21 D HN 0.460 nan 8.370 nan 0.000 0.447 22 T N -0.636 113.920 114.554 0.004 0.000 2.754 22 T HA 0.126 4.481 4.350 0.008 0.000 0.286 22 T C 1.736 176.448 174.700 0.019 0.000 0.997 22 T CA -0.730 61.382 62.100 0.021 0.000 0.982 22 T CB 0.684 69.564 68.868 0.019 0.000 1.027 22 T HN 0.124 nan 8.240 nan 0.000 0.529 23 I N 0.975 121.569 120.570 0.040 0.000 2.394 23 I HA -0.019 4.156 4.170 0.008 0.000 0.251 23 I C 3.173 179.293 176.117 0.006 0.000 1.136 23 I CA 1.842 63.153 61.300 0.019 0.000 1.425 23 I CB -2.263 35.757 38.000 0.034 0.000 1.079 23 I HN 0.994 nan 8.210 nan 0.000 0.425 24 E N 1.292 121.500 120.200 0.013 0.000 2.153 24 E HA -0.233 4.122 4.350 0.008 0.000 0.194 24 E C 1.888 178.487 176.600 -0.002 0.000 0.988 24 E CA 1.548 57.952 56.400 0.006 0.000 0.811 24 E CB -0.929 28.777 29.700 0.010 0.000 0.746 24 E HN 0.491 nan 8.360 nan 0.000 0.466 25 N N -0.105 118.593 118.700 -0.004 0.000 2.171 25 N HA -0.068 4.677 4.740 0.008 0.000 0.184 25 N C 1.957 177.455 175.510 -0.019 0.000 1.021 25 N CA 1.416 54.459 53.050 -0.011 0.000 0.854 25 N CB -0.115 38.365 38.487 -0.012 0.000 0.994 25 N HN 0.329 nan 8.380 nan 0.000 0.426 26 V N 1.447 121.347 119.914 -0.023 0.000 2.295 26 V HA -0.193 3.932 4.120 0.008 0.000 0.246 26 V C 2.041 178.118 176.094 -0.028 0.000 1.049 26 V CA 1.473 63.752 62.300 -0.035 0.000 1.024 26 V CB -0.387 31.407 31.823 -0.047 0.000 0.648 26 V HN 0.306 nan 8.190 nan 0.000 0.447 27 K N 0.384 120.771 120.400 -0.020 0.000 2.152 27 K HA -0.130 4.195 4.320 0.008 0.000 0.206 27 K C 2.269 178.862 176.600 -0.012 0.000 1.048 27 K CA 1.419 57.697 56.287 -0.014 0.000 0.933 27 K CB -0.391 32.104 32.500 -0.008 0.000 0.721 27 K HN 0.493 nan 8.250 nan 0.000 0.447 28 A N 1.861 124.673 122.820 -0.012 0.000 1.930 28 A HA -0.168 4.157 4.320 0.008 0.000 0.217 28 A C 1.842 179.418 177.584 -0.014 0.000 1.175 28 A CA 1.367 53.397 52.037 -0.011 0.000 0.627 28 A CB -0.191 18.803 19.000 -0.010 0.000 0.815 28 A HN 0.183 nan 8.150 nan 0.000 0.443 29 K N -0.397 119.991 120.400 -0.020 0.000 2.155 29 K HA 0.050 4.375 4.320 0.008 0.000 0.203 29 K C 1.683 178.270 176.600 -0.022 0.000 1.052 29 K CA 1.217 57.490 56.287 -0.024 0.000 0.948 29 K CB -0.279 32.201 32.500 -0.034 0.000 0.728 29 K HN 0.528 nan 8.250 nan 0.000 0.448 30 I N 1.232 121.790 120.570 -0.020 0.000 2.394 30 I HA -0.269 3.906 4.170 0.008 0.000 0.251 30 I C 2.735 178.846 176.117 -0.009 0.000 1.136 30 I CA 1.120 62.411 61.300 -0.015 0.000 1.425 30 I CB -0.253 37.739 38.000 -0.013 0.000 1.079 30 I HN 0.279 nan 8.210 nan 0.000 0.425 31 Q N 1.045 120.840 119.800 -0.008 0.000 2.170 31 Q HA -0.238 4.107 4.340 0.008 0.000 0.203 31 Q C 1.379 177.375 176.000 -0.006 0.000 0.976 31 Q CA 1.722 57.522 55.803 -0.005 0.000 0.858 31 Q CB 0.094 28.829 28.738 -0.005 0.000 0.907 31 Q HN 0.449 nan 8.270 nan 0.000 0.433 32 D N 0.104 120.499 120.400 -0.009 0.000 2.219 32 D HA -0.079 4.566 4.640 0.008 0.000 0.205 32 D C 1.335 177.631 176.300 -0.007 0.000 0.970 32 D CA 1.778 55.773 54.000 -0.009 0.000 0.851 32 D CB 0.087 40.880 40.800 -0.012 0.000 0.943 32 D HN 0.298 nan 8.370 nan 0.000 0.488 33 K N 0.303 120.698 120.400 -0.008 0.000 2.387 33 K HA 0.230 4.555 4.320 0.008 0.000 0.203 33 K C 1.187 177.787 176.600 -0.001 0.000 1.030 33 K CA 0.144 56.428 56.287 -0.005 0.000 1.099 33 K CB 0.454 32.949 32.500 -0.008 0.000 0.863 33 K HN -0.078 nan 8.250 nan 0.000 0.529 34 E N -1.833 118.367 120.200 -0.001 0.000 2.646 34 E HA 0.133 4.488 4.350 0.008 0.000 0.207 34 E C 0.909 177.510 176.600 0.002 0.000 0.922 34 E CA 0.684 57.085 56.400 0.002 0.000 1.482 34 E CB 1.108 30.810 29.700 0.003 0.000 1.509 34 E HN 0.634 nan 8.360 nan 0.000 0.831 35 G N 2.188 110.988 108.800 0.000 0.000 2.153 35 G HA2 -0.240 3.725 3.960 0.008 0.000 0.252 35 G HA3 -0.240 3.725 3.960 0.008 0.000 0.252 35 G C 0.228 175.129 174.900 0.001 0.000 0.994 35 G CA 0.380 45.480 45.100 0.000 0.000 0.698 35 G HN 0.155 nan 8.290 nan 0.000 0.521 36 I N 1.352 121.923 120.570 0.002 0.000 2.312 36 I HA 0.267 4.442 4.170 0.008 0.000 0.291 36 I C -1.901 174.217 176.117 0.001 0.000 1.031 36 I CA -3.092 58.209 61.300 0.003 0.000 1.293 36 I CB 0.649 38.652 38.000 0.004 0.000 1.403 36 I HN -0.155 nan 8.210 nan 0.000 0.484 37 P HA 0.071 nan 4.420 nan 0.000 0.262 37 P C -1.898 175.403 177.300 0.002 0.000 1.182 37 P CA -0.768 62.333 63.100 0.002 0.000 0.761 37 P CB 0.068 31.769 31.700 0.002 0.000 0.795 38 P HA -0.191 nan 4.420 nan 0.000 0.219 38 P C 0.823 178.125 177.300 0.003 0.000 1.146 38 P CA 1.468 64.569 63.100 0.001 0.000 0.808 38 P CB -0.184 31.516 31.700 0.000 0.000 0.779 39 D N -1.184 119.218 120.400 0.004 0.000 2.355 39 D HA -0.099 4.546 4.640 0.008 0.000 0.218 39 D C 1.328 177.631 176.300 0.005 0.000 1.004 39 D CA 0.558 54.561 54.000 0.005 0.000 0.880 39 D CB -0.381 40.422 40.800 0.005 0.000 0.911 39 D HN 0.295 nan 8.370 nan 0.000 0.528 40 Q N 0.158 119.961 119.800 0.005 0.000 2.282 40 Q HA 0.064 4.409 4.340 0.008 0.000 0.206 40 Q C 0.457 176.461 176.000 0.007 0.000 0.878 40 Q CA 0.052 55.858 55.803 0.006 0.000 0.944 40 Q CB 0.619 29.360 28.738 0.005 0.000 1.100 40 Q HN 0.510 nan 8.270 nan 0.000 0.509 41 Q N -1.048 118.756 119.800 0.006 0.000 2.413 41 Q HA 0.789 5.133 4.340 0.008 0.000 0.276 41 Q C -0.776 175.229 176.000 0.007 0.000 1.099 41 Q CA -0.886 54.922 55.803 0.008 0.000 0.814 41 Q CB 1.553 30.295 28.738 0.007 0.000 1.379 41 Q HN -0.004 nan 8.270 nan 0.000 0.436 42 R N 1.535 122.041 120.500 0.010 0.000 2.686 42 R HA 0.698 5.043 4.340 0.008 0.000 0.283 42 R C -1.562 174.745 176.300 0.012 0.000 0.978 42 R CA -0.694 55.411 56.100 0.008 0.000 0.897 42 R CB 1.264 31.570 30.300 0.010 0.000 1.192 42 R HN 0.717 nan 8.270 nan 0.000 0.457 43 L N 3.260 124.482 121.223 -0.002 0.000 2.313 43 L HA 0.660 5.005 4.340 0.008 0.000 0.283 43 L C -0.588 176.288 176.870 0.009 0.000 1.013 43 L CA -1.177 53.664 54.840 0.003 0.000 0.816 43 L CB 1.805 43.844 42.059 -0.033 0.000 1.236 43 L HN 0.518 nan 8.230 nan 0.000 0.419 44 I N 3.531 124.144 120.570 0.071 0.000 2.433 44 I HA 0.459 4.634 4.170 0.008 0.000 0.292 44 I C -0.784 175.456 176.117 0.205 0.000 1.001 44 I CA -0.469 60.886 61.300 0.090 0.000 1.119 44 I CB 1.605 39.648 38.000 0.072 0.000 1.289 44 I HN 0.404 nan 8.210 nan 0.000 0.438 45 F N 4.778 124.714 119.950 -0.025 0.000 2.588 45 F HA 0.631 5.162 4.527 0.006 0.000 0.314 45 F C 0.578 176.385 175.800 0.012 0.000 1.134 45 F CA -0.165 57.837 58.000 0.005 0.000 0.961 45 F CB 1.848 40.819 39.000 -0.049 0.000 1.239 45 F HN 0.715 nan 8.300 nan 0.000 0.448 46 A N 3.318 125.671 122.820 -0.778 0.000 2.816 46 A HA 0.132 4.457 4.320 0.008 0.000 0.270 46 A C 1.504 178.962 177.584 -0.211 0.000 1.413 46 A CA 1.540 53.239 52.037 -0.564 0.000 0.866 46 A CB -2.348 16.302 19.000 -0.583 0.000 1.032 46 A HN 2.807 nan 8.150 nan 0.000 0.642 47 G N -4.036 104.684 108.800 -0.134 0.000 2.204 47 G HA2 0.453 4.418 3.960 0.008 0.000 0.244 47 G HA3 0.453 4.418 3.960 0.008 0.000 0.244 47 G C 0.181 175.066 174.900 -0.025 0.000 1.062 47 G CA 1.529 46.588 45.100 -0.067 0.000 0.798 47 G HN 2.844 nan 8.290 nan 0.000 0.496 48 K N -0.548 119.849 120.400 -0.005 0.000 2.557 48 K HA 0.842 5.167 4.320 0.008 0.000 0.257 48 K C -0.215 176.385 176.600 -0.001 0.000 0.933 48 K CA 0.157 56.457 56.287 0.021 0.000 0.820 48 K CB 1.144 33.688 32.500 0.072 0.000 1.330 48 K HN 0.900 nan 8.250 nan 0.000 0.432 49 Q N 1.987 121.787 119.800 0.001 0.000 2.304 49 Q HA 0.440 4.785 4.340 0.008 0.000 0.260 49 Q C -0.594 175.359 176.000 -0.078 0.000 0.965 49 Q CA -0.412 55.377 55.803 -0.024 0.000 0.898 49 Q CB 0.354 29.093 28.738 0.003 0.000 1.196 49 Q HN 0.652 nan 8.270 nan 0.000 0.402 50 L N 3.183 124.297 121.223 -0.182 0.000 2.319 50 L HA 0.302 4.647 4.340 0.008 0.000 0.280 50 L C 0.645 177.492 176.870 -0.040 0.000 1.099 50 L CA -0.368 54.263 54.840 -0.348 0.000 0.828 50 L CB 0.684 42.466 42.059 -0.461 0.000 1.150 50 L HN 0.718 nan 8.230 nan 0.000 0.442 51 E N 1.298 121.595 120.200 0.163 0.000 2.354 51 E HA 0.083 4.438 4.350 0.008 0.000 0.269 51 E C 0.261 176.940 176.600 0.132 0.000 1.036 51 E CA -0.455 56.039 56.400 0.156 0.000 0.876 51 E CB 0.409 30.222 29.700 0.188 0.000 1.009 51 E HN 0.792 nan 8.360 nan 0.000 0.416 52 D N 1.294 121.739 120.400 0.075 0.000 2.384 52 D HA 0.024 4.669 4.640 0.008 0.000 0.222 52 D C 1.773 178.107 176.300 0.058 0.000 0.976 52 D CA 1.449 55.482 54.000 0.054 0.000 0.915 52 D CB 0.400 41.219 40.800 0.033 0.000 0.896 52 D HN 0.578 nan 8.370 nan 0.000 0.523 53 G N -0.011 108.832 108.800 0.070 0.000 2.490 53 G HA2 -0.073 3.892 3.960 0.008 0.000 0.211 53 G HA3 -0.073 3.892 3.960 0.008 0.000 0.211 53 G C 1.000 175.931 174.900 0.052 0.000 1.159 53 G CA -0.243 44.887 45.100 0.050 0.000 0.819 53 G HN 0.012 nan 8.290 nan 0.000 0.539 54 R N 0.689 121.240 120.500 0.085 0.000 2.840 54 R HA 0.349 4.694 4.340 0.008 0.000 0.282 54 R C 0.819 177.172 176.300 0.089 0.000 1.133 54 R CA 0.477 56.605 56.100 0.047 0.000 1.208 54 R CB -0.697 29.577 30.300 -0.044 0.000 1.160 54 R HN 0.377 nan 8.270 nan 0.000 0.576 55 T N -3.575 111.008 114.554 0.050 0.000 2.804 55 T HA 0.416 4.771 4.350 0.008 0.000 0.272 55 T C 1.568 176.337 174.700 0.114 0.000 0.986 55 T CA -0.903 61.234 62.100 0.061 0.000 0.999 55 T CB 0.564 69.439 68.868 0.012 0.000 1.307 55 T HN 0.343 nan 8.240 nan 0.000 0.586 56 L N 0.778 122.032 121.223 0.052 0.000 2.131 56 L HA 0.021 4.366 4.340 0.008 0.000 0.206 56 L C 3.158 180.044 176.870 0.027 0.000 1.087 56 L CA 1.288 56.146 54.840 0.030 0.000 0.767 56 L CB -0.633 41.403 42.059 -0.040 0.000 0.917 56 L HN 0.900 nan 8.230 nan 0.000 0.441 57 S N -0.916 114.788 115.700 0.007 0.000 2.399 57 S HA -0.181 4.294 4.470 0.008 0.000 0.231 57 S C 1.510 176.104 174.600 -0.009 0.000 1.022 57 S CA 1.198 59.397 58.200 -0.001 0.000 0.983 57 S CB -0.376 62.818 63.200 -0.010 0.000 0.803 57 S HN 0.339 nan 8.310 nan 0.000 0.480 58 D N 1.038 121.411 120.400 -0.045 0.000 2.117 58 D HA -0.046 4.599 4.640 0.008 0.000 0.197 58 D C 1.280 177.476 176.300 -0.174 0.000 0.987 58 D CA 1.230 55.142 54.000 -0.147 0.000 0.829 58 D CB -0.473 40.171 40.800 -0.260 0.000 0.961 58 D HN 0.619 nan 8.370 nan 0.000 0.460 59 Y N -0.082 120.232 120.300 0.023 0.000 2.490 59 Y HA 0.023 4.575 4.550 0.004 0.000 0.281 59 Y C 0.507 176.469 175.900 0.103 0.000 1.174 59 Y CA -0.063 58.081 58.100 0.073 0.000 1.295 59 Y CB -0.082 38.416 38.460 0.063 0.000 1.062 59 Y HN -0.119 nan 8.280 nan 0.000 0.522 60 N N 0.542 119.332 118.700 0.150 0.000 2.756 60 N HA -0.207 4.538 4.740 0.008 0.000 0.248 60 N C -1.390 174.184 175.510 0.106 0.000 1.062 60 N CA 0.120 53.244 53.050 0.124 0.000 0.696 60 N CB -1.467 37.112 38.487 0.154 0.000 0.946 60 N HN 0.166 nan 8.380 nan 0.000 0.548 61 I N 1.098 121.650 120.570 -0.030 0.000 2.379 61 I HA 0.335 4.510 4.170 0.008 0.000 0.290 61 I C 1.393 177.473 176.117 -0.062 0.000 1.063 61 I CA 0.688 61.880 61.300 -0.180 0.000 1.351 61 I CB 0.541 38.334 38.000 -0.344 0.000 1.410 61 I HN 0.423 nan 8.210 nan 0.000 0.505 62 Q N 4.997 124.798 119.800 0.001 0.000 2.199 62 Q HA 0.799 5.144 4.340 0.008 0.000 0.205 62 Q C 0.416 176.421 176.000 0.008 0.000 1.001 62 Q CA -0.372 55.443 55.803 0.020 0.000 1.019 62 Q CB 0.004 28.777 28.738 0.058 0.000 1.132 62 Q HN 0.719 nan 8.270 nan 0.000 0.530 63 K N -0.437 119.973 120.400 0.016 0.000 2.355 63 K HA 0.518 4.843 4.320 0.008 0.000 0.270 63 K C 1.123 177.761 176.600 0.063 0.000 1.003 63 K CA 1.361 57.656 56.287 0.013 0.000 0.957 63 K CB -1.012 31.496 32.500 0.013 0.000 0.939 63 K HN 2.370 nan 8.250 nan 0.000 0.482 64 E N -0.473 119.776 120.200 0.082 0.000 3.496 64 E HA -0.159 4.196 4.350 0.008 0.000 0.300 64 E C 0.506 177.285 176.600 0.299 0.000 0.877 64 E CA 1.377 57.934 56.400 0.262 0.000 1.050 64 E CB -2.617 27.215 29.700 0.220 0.000 1.532 64 E HN 1.130 nan 8.360 nan 0.000 0.447 65 S N -0.414 115.395 115.700 0.181 0.000 2.614 65 S HA 0.645 5.120 4.470 0.008 0.000 0.265 65 S C 0.511 175.256 174.600 0.242 0.000 1.303 65 S CA 0.448 58.764 58.200 0.192 0.000 1.000 65 S CB 1.633 64.879 63.200 0.076 0.000 0.935 65 S HN 1.077 nan 8.310 nan 0.000 0.551 66 T N 2.132 116.826 114.554 0.233 0.000 2.937 66 T HA 0.551 4.906 4.350 0.008 0.000 0.297 66 T C -0.837 173.913 174.700 0.083 0.000 0.991 66 T CA -0.744 61.445 62.100 0.149 0.000 0.990 66 T CB -0.112 68.789 68.868 0.055 0.000 0.991 66 T HN 0.406 nan 8.240 nan 0.000 0.440 67 L N 4.043 125.265 121.223 -0.002 0.000 2.375 67 L HA 0.611 4.956 4.340 0.008 0.000 0.268 67 L C -0.157 176.615 176.870 -0.162 0.000 1.058 67 L CA -1.185 53.664 54.840 0.016 0.000 0.803 67 L CB 1.052 43.106 42.059 -0.009 0.000 1.212 67 L HN 0.708 nan 8.230 nan 0.000 0.451 68 H N 1.071 120.196 119.070 0.091 0.000 2.481 68 H HA 0.431 4.991 4.556 0.008 0.000 0.333 68 H C -0.873 174.475 175.328 0.034 0.000 1.066 68 H CA -0.577 55.504 56.048 0.055 0.000 1.209 68 H CB 1.931 31.719 29.762 0.043 0.000 1.445 68 H HN 0.246 nan 8.280 nan 0.000 0.488 69 L N 4.598 125.896 121.223 0.124 0.000 2.264 69 L HA 0.400 4.745 4.340 0.008 0.000 0.289 69 L C -1.098 175.812 176.870 0.068 0.000 1.044 69 L CA -0.433 54.450 54.840 0.071 0.000 0.807 69 L CB 0.764 42.849 42.059 0.042 0.000 1.192 69 L HN 0.476 nan 8.230 nan 0.000 0.425 70 V N 6.814 126.757 119.914 0.049 0.000 2.325 70 V HA 0.324 4.449 4.120 0.008 0.000 0.280 70 V C 0.257 176.365 176.094 0.022 0.000 1.016 70 V CA -0.733 61.587 62.300 0.034 0.000 0.818 70 V CB 1.168 33.008 31.823 0.028 0.000 1.019 70 V HN 0.616 nan 8.190 nan 0.000 0.434 71 L N 4.222 125.456 121.223 0.019 0.000 2.483 71 L HA 0.499 4.844 4.340 0.008 0.000 0.276 71 L C 0.868 177.745 176.870 0.011 0.000 1.213 71 L CA 0.488 55.337 54.840 0.014 0.000 0.843 71 L CB -0.022 42.044 42.059 0.013 0.000 1.107 71 L HN 0.850 nan 8.230 nan 0.000 0.487 72 R N 0.000 120.505 120.500 0.009 0.000 2.786 72 R HA 0.000 4.345 4.340 0.008 0.000 0.208 72 R CA 0.000 56.105 56.100 0.008 0.000 0.921 72 R CB 0.000 30.305 30.300 0.008 0.000 0.687 72 R HN 0.000 nan 8.270 nan 0.000 0.535