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 1yj1_1_B DATA FIRST_RESID 1 DATA SEQUENCE LQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEXIPPDQ 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 L HA 0.000 nan 4.340 nan 0.000 0.000 1 L C 0.000 176.794 176.870 -0.126 0.000 0.000 1 L CA 0.000 54.785 54.840 -0.092 0.000 0.000 1 L CB 0.000 42.005 42.059 -0.090 0.000 0.000 2 Q N 4.523 124.221 119.800 -0.170 0.000 2.293 2 Q HA 0.819 5.159 4.340 0.000 0.000 0.261 2 Q C -0.754 175.014 176.000 -0.385 0.000 0.960 2 Q CA -0.632 55.018 55.803 -0.254 0.000 0.882 2 Q CB 2.420 30.998 28.738 -0.267 0.000 1.275 2 Q HN 0.684 nan 8.270 nan 0.000 0.445 3 I N -1.931 118.393 120.570 -0.410 0.000 3.067 3 I HA 0.646 4.816 4.170 0.000 0.000 0.312 3 I C -1.153 174.646 176.117 -0.531 0.000 1.073 3 I CA -1.201 59.831 61.300 -0.447 0.000 1.016 3 I CB 1.727 39.586 38.000 -0.236 0.000 1.227 3 I HN 0.370 nan 8.210 nan 0.000 0.456 4 F N 2.423 122.344 119.950 -0.049 0.000 2.508 4 F HA 0.681 5.208 4.527 0.000 0.000 0.325 4 F C -0.104 175.654 175.800 -0.070 0.000 1.090 4 F CA -1.117 56.855 58.000 -0.047 0.000 0.945 4 F CB 2.185 41.163 39.000 -0.037 0.000 1.156 4 F HN 0.343 nan 8.300 nan 0.000 0.463 5 V N 3.970 123.971 119.914 0.144 0.000 2.487 5 V HA 0.531 4.651 4.120 0.000 0.000 0.298 5 V C -1.036 175.082 176.094 0.040 0.000 1.028 5 V CA -0.724 61.601 62.300 0.042 0.000 0.860 5 V CB 1.453 33.286 31.823 0.017 0.000 0.991 5 V HN 0.596 nan 8.190 nan 0.000 0.427 6 K N 4.875 125.276 120.400 0.002 0.000 2.227 6 K HA 0.392 4.712 4.320 0.000 0.000 0.280 6 K C 0.494 177.128 176.600 0.056 0.000 1.041 6 K CA -0.045 56.266 56.287 0.040 0.000 0.905 6 K CB 1.534 34.089 32.500 0.092 0.000 1.068 6 K HN 1.017 nan 8.250 nan 0.000 0.470 7 T N -1.028 113.553 114.554 0.046 0.000 2.814 7 T HA 0.264 4.615 4.350 0.000 0.000 0.284 7 T C 1.674 176.400 174.700 0.043 0.000 0.998 7 T CA -0.698 61.426 62.100 0.040 0.000 0.935 7 T CB 0.405 69.290 68.868 0.029 0.000 1.167 7 T HN 0.444 nan 8.240 nan 0.000 0.545 8 L N 0.589 121.832 121.223 0.033 0.000 2.275 8 L HA 0.013 4.353 4.340 0.000 0.000 0.215 8 L C 2.792 179.675 176.870 0.022 0.000 1.119 8 L CA 1.474 56.331 54.840 0.028 0.000 0.790 8 L CB -0.866 41.206 42.059 0.021 0.000 0.919 8 L HN 0.973 nan 8.230 nan 0.000 0.443 9 T N -4.430 110.136 114.554 0.020 0.000 3.107 9 T HA 0.244 4.594 4.350 0.000 0.000 0.249 9 T C 1.442 176.152 174.700 0.016 0.000 1.096 9 T CA 0.473 62.582 62.100 0.015 0.000 1.012 9 T CB 0.655 69.530 68.868 0.011 0.000 0.977 9 T HN 0.433 nan 8.240 nan 0.000 0.527 10 G N 1.505 110.319 108.800 0.024 0.000 2.176 10 G HA2 -0.271 3.689 3.960 0.000 0.000 0.253 10 G HA3 -0.271 3.689 3.960 0.000 0.000 0.253 10 G C -0.004 174.906 174.900 0.016 0.000 0.979 10 G CA 0.155 45.270 45.100 0.025 0.000 0.641 10 G HN 0.809 nan 8.290 nan 0.000 0.530 11 K N 1.363 121.773 120.400 0.015 0.000 2.401 11 K HA 0.376 4.696 4.320 0.000 0.000 0.278 11 K C -0.150 176.458 176.600 0.014 0.000 1.018 11 K CA 0.452 56.745 56.287 0.011 0.000 0.981 11 K CB 0.136 32.644 32.500 0.014 0.000 0.933 11 K HN 0.104 nan 8.250 nan 0.000 0.477 12 T N 5.794 120.349 114.554 0.002 0.000 2.767 12 T HA 0.338 4.689 4.350 0.000 0.000 0.288 12 T C 0.156 174.886 174.700 0.050 0.000 0.963 12 T CA -0.656 61.449 62.100 0.009 0.000 1.019 12 T CB 0.233 69.060 68.868 -0.068 0.000 0.923 12 T HN 0.568 nan 8.240 nan 0.000 0.468 13 I N -0.019 120.604 120.570 0.088 0.000 2.648 13 I HA 0.748 4.918 4.170 0.000 0.000 0.304 13 I C -0.524 175.695 176.117 0.171 0.000 1.009 13 I CA -0.821 60.539 61.300 0.100 0.000 1.114 13 I CB 2.229 40.263 38.000 0.057 0.000 1.293 13 I HN 0.330 nan 8.210 nan 0.000 0.449 14 T N 6.042 120.681 114.554 0.142 0.000 2.823 14 T HA 0.654 5.004 4.350 0.000 0.000 0.279 14 T C -0.291 174.405 174.700 -0.006 0.000 0.998 14 T CA -0.492 61.668 62.100 0.099 0.000 0.994 14 T CB 1.518 70.463 68.868 0.128 0.000 0.960 14 T HN 0.404 nan 8.240 nan 0.000 0.448 15 L N 2.116 123.292 121.223 -0.077 0.000 2.362 15 L HA 0.627 4.967 4.340 0.000 0.000 0.271 15 L C -0.164 176.646 176.870 -0.101 0.000 1.002 15 L CA -1.157 53.640 54.840 -0.071 0.000 0.818 15 L CB 2.093 44.114 42.059 -0.063 0.000 1.298 15 L HN 0.491 nan 8.230 nan 0.000 0.420 16 E N 2.335 122.491 120.200 -0.072 0.000 2.174 16 E HA 0.544 4.894 4.350 0.000 0.000 0.282 16 E C -1.054 175.508 176.600 -0.064 0.000 0.992 16 E CA -0.437 55.920 56.400 -0.072 0.000 0.803 16 E CB 1.394 31.064 29.700 -0.050 0.000 1.090 16 E HN 0.384 nan 8.360 nan 0.000 0.396 17 V N 0.364 120.235 119.914 -0.071 0.000 3.181 17 V HA 0.625 4.745 4.120 0.000 0.000 0.308 17 V C -0.446 175.614 176.094 -0.056 0.000 1.214 17 V CA -1.040 61.223 62.300 -0.061 0.000 1.053 17 V CB 1.900 33.680 31.823 -0.071 0.000 1.069 17 V HN 0.650 nan 8.190 nan 0.000 0.441 18 E N 1.755 121.927 120.200 -0.046 0.000 2.222 18 E HA 0.429 4.779 4.350 0.000 0.000 0.272 18 E C -1.995 174.579 176.600 -0.044 0.000 0.982 18 E CA -1.931 54.445 56.400 -0.041 0.000 0.842 18 E CB 2.055 31.737 29.700 -0.031 0.000 1.144 18 E HN 0.593 nan 8.360 nan 0.000 0.397 19 P HA -0.093 nan 4.420 nan 0.000 0.219 19 P C 0.550 177.828 177.300 -0.038 0.000 1.146 19 P CA 1.117 64.190 63.100 -0.045 0.000 0.808 19 P CB 0.297 31.973 31.700 -0.039 0.000 0.779 20 S N -1.003 114.678 115.700 -0.032 0.000 2.572 20 S HA 0.074 4.544 4.470 0.000 0.000 0.228 20 S C 0.505 175.092 174.600 -0.021 0.000 0.963 20 S CA -0.304 57.880 58.200 -0.027 0.000 0.939 20 S CB -0.527 62.658 63.200 -0.025 0.000 0.804 20 S HN 0.144 nan 8.310 nan 0.000 0.480 21 D N 3.854 124.240 120.400 -0.023 0.000 2.472 21 D HA 0.039 4.679 4.640 0.000 0.000 0.237 21 D C 0.785 177.083 176.300 -0.004 0.000 1.141 21 D CA 0.702 54.692 54.000 -0.017 0.000 0.875 21 D CB 0.948 41.733 40.800 -0.024 0.000 1.192 21 D HN 0.325 nan 8.370 nan 0.000 0.450 22 T N -0.262 114.294 114.554 0.003 0.000 2.828 22 T HA 0.144 4.494 4.350 0.000 0.000 0.290 22 T C 1.898 176.614 174.700 0.027 0.000 1.019 22 T CA -0.924 61.188 62.100 0.020 0.000 1.031 22 T CB 0.838 69.716 68.868 0.017 0.000 1.001 22 T HN 0.170 nan 8.240 nan 0.000 0.531 23 I N 0.331 120.933 120.570 0.053 0.000 2.361 23 I HA -0.082 4.088 4.170 0.000 0.000 0.251 23 I C 2.525 178.655 176.117 0.021 0.000 1.133 23 I CA 1.343 62.667 61.300 0.039 0.000 1.413 23 I CB -1.486 36.554 38.000 0.066 0.000 1.073 23 I HN 0.818 nan 8.210 nan 0.000 0.424 24 E N 1.661 121.874 120.200 0.023 0.000 2.085 24 E HA -0.222 4.128 4.350 0.000 0.000 0.194 24 E C 1.908 178.512 176.600 0.006 0.000 0.994 24 E CA 1.558 57.967 56.400 0.014 0.000 0.801 24 E CB -0.061 29.647 29.700 0.014 0.000 0.743 24 E HN 0.358 nan 8.360 nan 0.000 0.453 25 N N -0.469 118.233 118.700 0.004 0.000 2.120 25 N HA -0.120 4.620 4.740 0.000 0.000 0.188 25 N C 1.780 177.286 175.510 -0.007 0.000 1.024 25 N CA 1.288 54.336 53.050 -0.003 0.000 0.852 25 N CB -0.392 38.091 38.487 -0.006 0.000 1.003 25 N HN 0.073 nan 8.380 nan 0.000 0.424 26 V N 1.551 121.459 119.914 -0.009 0.000 2.343 26 V HA -0.194 3.926 4.120 0.000 0.000 0.247 26 V C 2.108 178.195 176.094 -0.010 0.000 1.051 26 V CA 1.454 63.745 62.300 -0.016 0.000 1.036 26 V CB -0.345 31.464 31.823 -0.024 0.000 0.654 26 V HN 0.323 nan 8.190 nan 0.000 0.451 27 K N 0.197 120.594 120.400 -0.004 0.000 2.097 27 K HA -0.127 4.193 4.320 0.000 0.000 0.206 27 K C 2.260 178.860 176.600 -0.000 0.000 1.049 27 K CA 1.422 57.709 56.287 -0.000 0.000 0.933 27 K CB -0.363 32.139 32.500 0.004 0.000 0.717 27 K HN 0.491 nan 8.250 nan 0.000 0.442 28 A N 1.763 124.582 122.820 -0.001 0.000 1.930 28 A HA -0.167 4.153 4.320 0.000 0.000 0.217 28 A C 1.827 179.410 177.584 -0.003 0.000 1.175 28 A CA 1.371 53.407 52.037 -0.001 0.000 0.627 28 A CB -0.183 18.816 19.000 -0.002 0.000 0.815 28 A HN 0.188 nan 8.150 nan 0.000 0.443 29 K N -0.380 120.017 120.400 -0.006 0.000 2.103 29 K HA 0.051 4.371 4.320 0.000 0.000 0.204 29 K C 1.690 178.288 176.600 -0.004 0.000 1.052 29 K CA 1.285 57.567 56.287 -0.008 0.000 0.945 29 K CB -0.290 32.202 32.500 -0.015 0.000 0.722 29 K HN 0.508 nan 8.250 nan 0.000 0.443 30 I N 1.324 121.892 120.570 -0.003 0.000 2.226 30 I HA -0.304 3.866 4.170 0.000 0.000 0.245 30 I C 2.829 178.949 176.117 0.005 0.000 1.100 30 I CA 1.228 62.529 61.300 0.002 0.000 1.374 30 I CB -0.244 37.758 38.000 0.003 0.000 1.057 30 I HN 0.284 nan 8.210 nan 0.000 0.413 31 Q N 1.012 120.814 119.800 0.003 0.000 2.050 31 Q HA -0.263 4.077 4.340 0.000 0.000 0.202 31 Q C 1.670 177.672 176.000 0.004 0.000 0.980 31 Q CA 2.038 57.843 55.803 0.004 0.000 0.840 31 Q CB 0.026 28.766 28.738 0.003 0.000 0.898 31 Q HN 0.421 nan 8.270 nan 0.000 0.424 32 D N 0.122 120.524 120.400 0.002 0.000 2.178 32 D HA -0.130 4.510 4.640 0.000 0.000 0.201 32 D C 1.720 178.022 176.300 0.004 0.000 0.980 32 D CA 0.966 54.967 54.000 0.002 0.000 0.842 32 D CB 0.042 40.842 40.800 0.000 0.000 0.948 32 D HN 0.203 nan 8.370 nan 0.000 0.472 33 K N 0.049 120.452 120.400 0.005 0.000 2.116 33 K HA 0.035 4.355 4.320 0.000 0.000 0.203 33 K C 0.882 177.488 176.600 0.009 0.000 1.052 33 K CA 0.708 57.000 56.287 0.008 0.000 0.952 33 K CB 0.464 32.971 32.500 0.011 0.000 0.729 33 K HN 0.188 nan 8.250 nan 0.000 0.446 37 P HA 0.146 nan 4.420 nan 0.000 0.268 37 P C -2.065 175.239 177.300 0.007 0.000 1.205 37 P CA -0.923 62.181 63.100 0.006 0.000 0.771 37 P CB 0.273 31.977 31.700 0.006 0.000 0.858 38 P HA -0.235 nan 4.420 nan 0.000 0.216 38 P C 1.067 178.372 177.300 0.008 0.000 1.154 38 P CA 1.621 64.726 63.100 0.007 0.000 0.865 38 P CB -0.286 31.417 31.700 0.007 0.000 0.789 39 D N -0.592 119.813 120.400 0.008 0.000 2.350 39 D HA -0.176 4.465 4.640 0.000 0.000 0.216 39 D C 1.234 177.539 176.300 0.009 0.000 0.968 39 D CA 0.913 54.918 54.000 0.009 0.000 0.894 39 D CB -0.389 40.415 40.800 0.008 0.000 0.909 39 D HN 0.314 nan 8.370 nan 0.000 0.520 40 Q N -0.341 119.465 119.800 0.009 0.000 2.282 40 Q HA 0.133 4.473 4.340 0.000 0.000 0.206 40 Q C 0.264 176.270 176.000 0.011 0.000 0.878 40 Q CA -0.040 55.768 55.803 0.009 0.000 0.944 40 Q CB 0.701 29.444 28.738 0.008 0.000 1.100 40 Q HN 0.361 nan 8.270 nan 0.000 0.509 41 Q N 1.169 120.975 119.800 0.011 0.000 2.243 41 Q HA 0.403 4.743 4.340 0.000 0.000 0.252 41 Q C -0.662 175.346 176.000 0.013 0.000 0.909 41 Q CA -0.140 55.670 55.803 0.012 0.000 0.922 41 Q CB 1.542 30.287 28.738 0.011 0.000 1.215 41 Q HN 0.003 nan 8.270 nan 0.000 0.427 42 R N 3.068 123.577 120.500 0.015 0.000 2.575 42 R HA 0.531 4.871 4.340 0.000 0.000 0.293 42 R C -1.704 174.607 176.300 0.019 0.000 0.983 42 R CA -0.460 55.649 56.100 0.014 0.000 0.887 42 R CB 1.028 31.337 30.300 0.014 0.000 1.184 42 R HN 0.579 nan 8.270 nan 0.000 0.445 43 L N 5.089 126.318 121.223 0.010 0.000 2.362 43 L HA 0.592 4.932 4.340 0.000 0.000 0.271 43 L C -0.681 176.197 176.870 0.013 0.000 1.002 43 L CA -1.057 53.791 54.840 0.015 0.000 0.818 43 L CB 2.076 44.128 42.059 -0.011 0.000 1.298 43 L HN 0.473 nan 8.230 nan 0.000 0.420 44 I N 2.537 123.148 120.570 0.068 0.000 2.509 44 I HA 0.387 4.557 4.170 0.000 0.000 0.293 44 I C -1.007 175.223 176.117 0.188 0.000 1.020 44 I CA -0.468 60.884 61.300 0.087 0.000 1.088 44 I CB 1.936 39.989 38.000 0.089 0.000 1.267 44 I HN 0.367 nan 8.210 nan 0.000 0.430 45 F N 5.497 125.430 119.950 -0.030 0.000 2.499 45 F HA 0.668 5.194 4.527 -0.001 0.000 0.333 45 F C 0.685 176.504 175.800 0.031 0.000 1.138 45 F CA -0.712 57.285 58.000 -0.004 0.000 0.945 45 F CB 1.476 40.425 39.000 -0.085 0.000 1.181 45 F HN 0.733 nan 8.300 nan 0.000 0.435 46 A N 4.133 126.612 122.820 -0.569 0.000 2.640 46 A HA 0.143 4.463 4.320 0.000 0.000 0.300 46 A C 1.605 179.036 177.584 -0.255 0.000 1.499 46 A CA 1.497 53.208 52.037 -0.544 0.000 0.759 46 A CB -2.162 16.271 19.000 -0.946 0.000 1.048 46 A HN 2.727 nan 8.150 nan 0.000 0.450 47 G N -2.115 106.607 108.800 -0.131 0.000 2.159 47 G HA2 -0.202 3.758 3.960 0.000 0.000 0.256 47 G HA3 -0.202 3.758 3.960 0.000 0.000 0.256 47 G C 0.041 174.918 174.900 -0.038 0.000 0.977 47 G CA 1.034 46.089 45.100 -0.074 0.000 0.652 47 G HN 1.433 nan 8.290 nan 0.000 0.531 48 K N 0.791 121.174 120.400 -0.028 0.000 2.323 48 K HA 0.467 4.787 4.320 0.000 0.000 0.259 48 K C 0.160 176.744 176.600 -0.026 0.000 0.947 48 K CA -0.691 55.600 56.287 0.006 0.000 0.819 48 K CB 1.296 33.839 32.500 0.071 0.000 1.109 48 K HN 0.395 nan 8.250 nan 0.000 0.429 49 Q N 4.978 124.771 119.800 -0.012 0.000 2.297 49 Q HA 0.175 4.515 4.340 0.000 0.000 0.267 49 Q C -0.596 175.355 176.000 -0.083 0.000 1.006 49 Q CA -0.191 55.594 55.803 -0.029 0.000 0.896 49 Q CB 0.561 29.302 28.738 0.005 0.000 1.186 49 Q HN 0.515 nan 8.270 nan 0.000 0.392 50 L N 3.840 124.968 121.223 -0.159 0.000 2.326 50 L HA 0.365 4.705 4.340 0.000 0.000 0.278 50 L C -0.061 176.802 176.870 -0.012 0.000 1.092 50 L CA -0.345 54.326 54.840 -0.280 0.000 0.810 50 L CB 1.139 42.984 42.059 -0.357 0.000 1.153 50 L HN 0.671 nan 8.230 nan 0.000 0.439 51 E N 1.108 121.401 120.200 0.155 0.000 2.179 51 E HA 0.115 4.465 4.350 0.000 0.000 0.275 51 E C -0.333 176.341 176.600 0.124 0.000 0.945 51 E CA -0.664 55.818 56.400 0.136 0.000 0.792 51 E CB 1.816 31.611 29.700 0.158 0.000 1.125 51 E HN 0.520 nan 8.360 nan 0.000 0.397 52 D N 2.156 122.599 120.400 0.072 0.000 2.133 52 D HA -0.156 4.484 4.640 0.000 0.000 0.195 52 D C 1.770 178.104 176.300 0.056 0.000 0.997 52 D CA 1.506 55.538 54.000 0.054 0.000 0.840 52 D CB -0.073 40.748 40.800 0.035 0.000 0.947 52 D HN 0.658 nan 8.370 nan 0.000 0.452 53 G N -0.600 108.232 108.800 0.053 0.000 2.813 53 G HA2 -0.071 3.890 3.960 0.000 0.000 0.209 53 G HA3 -0.071 3.890 3.960 0.000 0.000 0.209 53 G C 0.804 175.724 174.900 0.034 0.000 1.150 53 G CA -0.107 45.014 45.100 0.036 0.000 0.785 53 G HN 0.016 nan 8.290 nan 0.000 0.535 54 R N 0.197 120.735 120.500 0.063 0.000 2.553 54 R HA 0.464 4.804 4.340 0.000 0.000 0.263 54 R C 0.284 176.616 176.300 0.054 0.000 1.066 54 R CA -0.122 55.992 56.100 0.024 0.000 1.135 54 R CB 0.718 31.014 30.300 -0.007 0.000 1.148 54 R HN 0.217 nan 8.270 nan 0.000 0.558 55 T N -2.504 112.040 114.554 -0.016 0.000 2.952 55 T HA 0.320 4.670 4.350 0.000 0.000 0.286 55 T C 1.785 176.518 174.700 0.056 0.000 1.024 55 T CA -0.873 61.233 62.100 0.011 0.000 1.029 55 T CB 0.856 69.707 68.868 -0.029 0.000 1.094 55 T HN 0.425 nan 8.240 nan 0.000 0.515 56 L N 1.064 122.316 121.223 0.048 0.000 2.043 56 L HA -0.119 4.221 4.340 0.000 0.000 0.212 56 L C 3.104 179.976 176.870 0.003 0.000 1.075 56 L CA 1.774 56.635 54.840 0.034 0.000 0.752 56 L CB -0.777 41.254 42.059 -0.047 0.000 0.891 56 L HN 0.896 nan 8.230 nan 0.000 0.432 57 S N -0.478 115.202 115.700 -0.032 0.000 2.402 57 S HA -0.190 4.280 4.470 0.000 0.000 0.229 57 S C 1.599 176.156 174.600 -0.072 0.000 1.021 57 S CA 1.359 59.532 58.200 -0.045 0.000 0.974 57 S CB -0.251 62.923 63.200 -0.044 0.000 0.800 57 S HN 0.397 nan 8.310 nan 0.000 0.484 58 D N 0.023 120.336 120.400 -0.146 0.000 2.218 58 D HA -0.064 4.576 4.640 0.000 0.000 0.204 58 D C 0.762 176.854 176.300 -0.346 0.000 0.976 58 D CA 1.094 54.923 54.000 -0.285 0.000 0.853 58 D CB -0.221 40.301 40.800 -0.463 0.000 0.939 58 D HN 0.639 nan 8.370 nan 0.000 0.481 59 Y N -0.095 120.208 120.300 0.005 0.000 2.485 59 Y HA 0.160 4.711 4.550 0.002 0.000 0.260 59 Y C 0.808 176.751 175.900 0.071 0.000 1.173 59 Y CA -0.386 57.748 58.100 0.056 0.000 1.252 59 Y CB 0.027 38.518 38.460 0.052 0.000 1.123 59 Y HN -0.137 nan 8.280 nan 0.000 0.524 60 N N 1.255 120.017 118.700 0.105 0.000 2.725 60 N HA -0.237 4.503 4.740 0.000 0.000 0.249 60 N C -0.568 174.948 175.510 0.011 0.000 1.103 60 N CA 0.194 53.292 53.050 0.080 0.000 0.707 60 N CB -0.955 37.614 38.487 0.137 0.000 1.043 60 N HN 0.351 nan 8.380 nan 0.000 0.553 61 I N 1.568 122.029 120.570 -0.182 0.000 2.533 61 I HA -0.013 4.157 4.170 0.000 0.000 0.284 61 I C 0.963 176.954 176.117 -0.211 0.000 1.109 61 I CA 0.633 61.657 61.300 -0.460 0.000 1.412 61 I CB 0.777 38.443 38.000 -0.557 0.000 1.396 61 I HN 0.118 nan 8.210 nan 0.000 0.543 62 Q N 4.171 123.879 119.800 -0.153 0.000 2.873 62 Q HA 0.379 4.719 4.340 0.000 0.000 0.297 62 Q C -0.662 175.290 176.000 -0.080 0.000 1.064 62 Q CA -1.342 54.416 55.803 -0.075 0.000 0.816 62 Q CB 1.382 30.113 28.738 -0.011 0.000 1.481 62 Q HN 0.282 nan 8.270 nan 0.000 0.488 63 K N 1.393 121.756 120.400 -0.060 0.000 2.491 63 K HA -0.142 4.178 4.320 0.000 0.000 0.279 63 K C -0.423 176.143 176.600 -0.057 0.000 1.026 63 K CA 1.165 57.405 56.287 -0.078 0.000 1.070 63 K CB -0.130 32.339 32.500 -0.052 0.000 0.887 63 K HN 0.615 nan 8.250 nan 0.000 0.481 64 E N 1.087 121.204 120.200 -0.139 0.000 3.496 64 E HA -0.229 4.121 4.350 0.000 0.000 0.300 64 E C -0.769 175.910 176.600 0.132 0.000 0.877 64 E CA 0.810 57.178 56.400 -0.054 0.000 1.050 64 E CB -1.515 28.282 29.700 0.161 0.000 1.532 64 E HN 0.684 nan 8.360 nan 0.000 0.447 65 S N 0.654 116.382 115.700 0.047 0.000 2.563 65 S HA 0.144 4.615 4.470 0.000 0.000 0.284 65 S C 0.314 175.016 174.600 0.170 0.000 1.331 65 S CA 0.351 58.632 58.200 0.135 0.000 1.047 65 S CB 1.094 64.252 63.200 -0.070 0.000 0.859 65 S HN 0.152 nan 8.310 nan 0.000 0.514 66 T N 3.914 118.615 114.554 0.244 0.000 2.770 66 T HA 0.473 4.823 4.350 0.000 0.000 0.283 66 T C -0.258 174.428 174.700 -0.022 0.000 0.988 66 T CA -0.518 61.656 62.100 0.123 0.000 0.957 66 T CB 0.322 69.228 68.868 0.063 0.000 0.930 66 T HN 0.328 nan 8.240 nan 0.000 0.443 67 L N 3.635 124.791 121.223 -0.113 0.000 2.344 67 L HA 0.566 4.906 4.340 0.000 0.000 0.272 67 L C 0.107 176.764 176.870 -0.355 0.000 1.035 67 L CA -1.120 53.637 54.840 -0.139 0.000 0.807 67 L CB 0.994 43.024 42.059 -0.048 0.000 1.237 67 L HN 0.563 nan 8.230 nan 0.000 0.442 68 H N 2.765 121.878 119.070 0.073 0.000 2.505 68 H HA 0.386 4.942 4.556 -0.000 0.000 0.338 68 H C -0.493 174.851 175.328 0.026 0.000 1.057 68 H CA -0.684 55.390 56.048 0.043 0.000 1.202 68 H CB 2.216 31.995 29.762 0.027 0.000 1.466 68 H HN 0.381 nan 8.280 nan 0.000 0.499 69 L N 3.562 124.852 121.223 0.111 0.000 2.416 69 L HA 0.183 4.523 4.340 0.000 0.000 0.272 69 L C 0.499 177.413 176.870 0.073 0.000 1.161 69 L CA -0.224 54.659 54.840 0.072 0.000 0.845 69 L CB 0.590 42.678 42.059 0.048 0.000 1.119 69 L HN 0.379 nan 8.230 nan 0.000 0.464 70 V N 1.407 121.351 119.914 0.049 0.000 3.130 70 V HA 0.528 4.648 4.120 0.000 0.000 0.310 70 V C -0.280 175.827 176.094 0.021 0.000 1.158 70 V CA -1.199 61.121 62.300 0.032 0.000 1.029 70 V CB 1.867 33.704 31.823 0.024 0.000 1.057 70 V HN 0.514 nan 8.190 nan 0.000 0.436 71 L N 2.055 123.286 121.223 0.013 0.000 2.436 71 L HA 0.506 4.846 4.340 0.000 0.000 0.265 71 L C 0.895 177.771 176.870 0.009 0.000 1.168 71 L CA -0.255 54.591 54.840 0.010 0.000 0.815 71 L CB 0.511 42.574 42.059 0.007 0.000 1.109 71 L HN 0.781 nan 8.230 nan 0.000 0.462 72 R N 0.000 120.505 120.500 0.009 0.000 2.786 72 R HA 0.000 4.340 4.340 0.000 0.000 0.208 72 R CA 0.000 56.104 56.100 0.007 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