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 3m92_1_A DATA FIRST_RESID 3 DATA SEQUENCE KETQPIDRET LLKEANKIIR EHEDTLAGIE ATGVTQRNGV LVFTGDYFLD DATA SEQUENCE EQGLPTAKST AVFNXFKHLA HVLSEKYHLV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.598 176.600 -0.004 0.000 0.988 3 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 3 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 4 E N 2.091 122.289 120.200 -0.003 0.000 2.373 4 E HA 0.248 4.599 4.350 0.001 0.000 0.263 4 E C -0.405 176.193 176.600 -0.003 0.000 1.073 4 E CA 0.327 56.725 56.400 -0.003 0.000 0.894 4 E CB 1.190 30.888 29.700 -0.003 0.000 1.008 4 E HN 0.390 nan 8.360 nan 0.000 0.420 5 T N -0.473 114.080 114.554 -0.003 0.000 2.949 5 T HA 0.365 4.716 4.350 0.001 0.000 0.287 5 T C -0.327 174.372 174.700 -0.002 0.000 1.034 5 T CA -1.194 60.904 62.100 -0.003 0.000 1.018 5 T CB 1.299 70.165 68.868 -0.003 0.000 1.135 5 T HN 0.129 nan 8.240 nan 0.000 0.532 6 Q N 1.697 121.496 119.800 -0.002 0.000 2.230 6 Q HA 0.464 4.805 4.340 0.001 0.000 0.253 6 Q C -2.179 173.819 176.000 -0.002 0.000 0.919 6 Q CA -1.923 53.879 55.803 -0.002 0.000 0.908 6 Q CB 1.012 29.748 28.738 -0.002 0.000 1.245 6 Q HN 0.620 nan 8.270 nan 0.000 0.437 7 P HA 0.362 nan 4.420 nan 0.000 0.272 7 P C -0.642 176.656 177.300 -0.002 0.000 1.223 7 P CA -0.237 62.861 63.100 -0.002 0.000 0.784 7 P CB 0.945 32.644 31.700 -0.002 0.000 0.923 8 I N 0.908 121.477 120.570 -0.003 0.000 2.841 8 I HA 0.228 4.399 4.170 0.001 0.000 0.298 8 I C -1.216 174.899 176.117 -0.003 0.000 1.304 8 I CA -0.882 60.416 61.300 -0.003 0.000 1.019 8 I CB 2.369 40.367 38.000 -0.003 0.000 1.282 8 I HN 0.397 nan 8.210 nan 0.000 0.432 9 D N 4.873 125.271 120.400 -0.003 0.000 2.340 9 D HA 0.260 4.901 4.640 0.001 0.000 0.251 9 D C 0.896 177.193 176.300 -0.004 0.000 1.080 9 D CA -0.561 53.437 54.000 -0.003 0.000 0.971 9 D CB 0.985 41.783 40.800 -0.003 0.000 1.137 9 D HN 0.539 nan 8.370 nan 0.000 0.475 10 R N -0.005 120.493 120.500 -0.004 0.000 2.083 10 R HA -0.223 4.117 4.340 0.001 0.000 0.237 10 R C 2.259 178.556 176.300 -0.005 0.000 1.137 10 R CA 2.565 58.663 56.100 -0.005 0.000 0.951 10 R CB -0.772 29.525 30.300 -0.005 0.000 0.851 10 R HN 0.651 nan 8.270 nan 0.000 0.434 11 E N -0.253 119.945 120.200 -0.004 0.000 2.051 11 E HA -0.153 4.198 4.350 0.001 0.000 0.192 11 E C 1.936 178.533 176.600 -0.005 0.000 0.991 11 E CA 1.849 58.246 56.400 -0.005 0.000 0.799 11 E CB -1.302 28.396 29.700 -0.004 0.000 0.748 11 E HN 0.651 nan 8.360 nan 0.000 0.449 12 T N 0.489 115.041 114.554 -0.004 0.000 2.821 12 T HA -0.035 4.316 4.350 0.001 0.000 0.267 12 T C 2.000 176.697 174.700 -0.005 0.000 1.046 12 T CA 1.140 63.237 62.100 -0.004 0.000 1.139 12 T CB -0.234 68.632 68.868 -0.003 0.000 0.871 12 T HN 0.257 nan 8.240 nan 0.000 0.454 13 L N 1.059 122.279 121.223 -0.006 0.000 2.027 13 L HA 0.131 4.472 4.340 0.001 0.000 0.206 13 L C 2.138 179.003 176.870 -0.009 0.000 1.074 13 L CA 1.487 56.323 54.840 -0.007 0.000 0.745 13 L CB -0.854 41.201 42.059 -0.007 0.000 0.898 13 L HN 0.217 nan 8.230 nan 0.000 0.433 14 L N -0.121 121.096 121.223 -0.009 0.000 2.042 14 L HA -0.258 4.082 4.340 0.001 0.000 0.210 14 L C 2.977 179.841 176.870 -0.010 0.000 1.076 14 L CA 1.981 56.815 54.840 -0.011 0.000 0.749 14 L CB -1.067 40.986 42.059 -0.009 0.000 0.893 14 L HN 0.355 nan 8.230 nan 0.000 0.432 15 K N 0.319 120.714 120.400 -0.008 0.000 2.032 15 K HA -0.268 4.052 4.320 0.001 0.000 0.209 15 K C 1.915 178.511 176.600 -0.007 0.000 1.048 15 K CA 2.048 58.331 56.287 -0.007 0.000 0.927 15 K CB -0.982 31.515 32.500 -0.005 0.000 0.712 15 K HN 0.520 nan 8.250 nan 0.000 0.441 16 E N -0.535 119.661 120.200 -0.007 0.000 2.150 16 E HA -0.010 4.340 4.350 0.001 0.000 0.193 16 E C 2.298 178.892 176.600 -0.010 0.000 0.985 16 E CA 0.835 57.231 56.400 -0.006 0.000 0.814 16 E CB -0.178 29.519 29.700 -0.004 0.000 0.752 16 E HN 0.541 nan 8.360 nan 0.000 0.466 17 A N 1.369 124.179 122.820 -0.016 0.000 1.877 17 A HA -0.206 4.115 4.320 0.001 0.000 0.216 17 A C 1.957 179.523 177.584 -0.029 0.000 1.186 17 A CA 1.589 53.610 52.037 -0.027 0.000 0.620 17 A CB -0.585 18.399 19.000 -0.027 0.000 0.822 17 A HN 0.261 nan 8.150 nan 0.000 0.443 18 N N -0.094 118.593 118.700 -0.020 0.000 2.244 18 N HA -0.136 4.604 4.740 0.001 0.000 0.183 18 N C 1.920 177.424 175.510 -0.010 0.000 1.016 18 N CA 1.787 54.826 53.050 -0.018 0.000 0.866 18 N CB -0.343 38.136 38.487 -0.013 0.000 0.980 18 N HN 0.660 nan 8.380 nan 0.000 0.430 19 K N 1.509 121.906 120.400 -0.005 0.000 2.057 19 K HA -0.023 4.298 4.320 0.001 0.000 0.207 19 K C 2.077 178.686 176.600 0.015 0.000 1.049 19 K CA 0.969 57.258 56.287 0.004 0.000 0.931 19 K CB -0.979 31.523 32.500 0.004 0.000 0.714 19 K HN 0.168 nan 8.250 nan 0.000 0.440 20 I N 0.283 120.858 120.570 0.007 0.000 2.226 20 I HA -0.214 3.957 4.170 0.001 0.000 0.245 20 I C 2.487 178.612 176.117 0.014 0.000 1.100 20 I CA 1.292 62.605 61.300 0.022 0.000 1.374 20 I CB -0.231 37.752 38.000 -0.028 0.000 1.057 20 I HN 0.252 nan 8.210 nan 0.000 0.413 21 I N 0.214 120.760 120.570 -0.039 0.000 2.179 21 I HA -0.277 3.894 4.170 0.001 0.000 0.242 21 I C 2.700 178.835 176.117 0.030 0.000 1.088 21 I CA 1.172 62.448 61.300 -0.039 0.000 1.357 21 I CB -0.452 37.522 38.000 -0.044 0.000 1.051 21 I HN 0.180 nan 8.210 nan 0.000 0.409 22 R N 0.856 121.369 120.500 0.022 0.000 2.091 22 R HA -0.146 4.194 4.340 0.001 0.000 0.238 22 R C 2.018 178.342 176.300 0.039 0.000 1.136 22 R CA 1.227 57.341 56.100 0.023 0.000 0.959 22 R CB -0.719 29.587 30.300 0.009 0.000 0.856 22 R HN 0.465 nan 8.270 nan 0.000 0.437 23 E N -0.130 120.107 120.200 0.061 0.000 2.152 23 E HA -0.133 4.217 4.350 0.001 0.000 0.192 23 E C 1.957 178.597 176.600 0.067 0.000 0.983 23 E CA 0.918 57.348 56.400 0.050 0.000 0.818 23 E CB -0.309 29.418 29.700 0.045 0.000 0.758 23 E HN 0.463 nan 8.360 nan 0.000 0.467 24 H N 1.111 120.168 119.070 -0.021 0.000 2.353 24 H HA -0.065 4.492 4.556 0.001 0.000 0.300 24 H C 2.104 177.417 175.328 -0.024 0.000 1.090 24 H CA 1.656 57.693 56.048 -0.019 0.000 1.327 24 H CB 0.001 29.755 29.762 -0.013 0.000 1.383 24 H HN 0.269 nan 8.280 nan 0.000 0.508 25 E N 0.384 120.644 120.200 0.099 0.000 2.051 25 E HA -0.208 4.143 4.350 0.001 0.000 0.192 25 E C 1.384 177.986 176.600 0.004 0.000 0.991 25 E CA 1.545 57.969 56.400 0.040 0.000 0.799 25 E CB 0.061 29.777 29.700 0.027 0.000 0.748 25 E HN 0.432 nan 8.360 nan 0.000 0.449 26 D N -0.307 120.087 120.400 -0.011 0.000 2.103 26 D HA -0.164 4.476 4.640 0.001 0.000 0.190 26 D C 1.942 178.197 176.300 -0.076 0.000 0.997 26 D CA 2.277 56.251 54.000 -0.043 0.000 0.833 26 D CB -0.486 40.282 40.800 -0.053 0.000 0.961 26 D HN 0.183 nan 8.370 nan 0.000 0.447 27 T N 0.340 114.831 114.554 -0.105 0.000 2.788 27 T HA -0.127 4.223 4.350 0.001 0.000 0.268 27 T C 1.876 176.533 174.700 -0.071 0.000 1.044 27 T CA 0.472 62.477 62.100 -0.158 0.000 1.139 27 T CB -0.295 68.452 68.868 -0.201 0.000 0.867 27 T HN 0.009 nan 8.240 nan 0.000 0.454 28 L N 1.098 122.298 121.223 -0.039 0.000 2.191 28 L HA 0.025 4.366 4.340 0.001 0.000 0.212 28 L C 2.704 179.581 176.870 0.012 0.000 1.103 28 L CA 1.168 56.005 54.840 -0.005 0.000 0.769 28 L CB -0.858 41.204 42.059 0.005 0.000 0.908 28 L HN 0.249 nan 8.230 nan 0.000 0.438 29 A N -0.696 122.124 122.820 -0.001 0.000 1.986 29 A HA -0.159 4.161 4.320 0.001 0.000 0.220 29 A C 2.194 179.796 177.584 0.030 0.000 1.171 29 A CA 1.769 53.809 52.037 0.006 0.000 0.640 29 A CB -1.080 17.914 19.000 -0.010 0.000 0.811 29 A HN 0.452 nan 8.150 nan 0.000 0.451 30 G N -1.374 107.458 108.800 0.054 0.000 3.088 30 G HA2 0.393 4.353 3.960 0.001 0.000 0.217 30 G HA3 0.393 4.353 3.960 0.001 0.000 0.217 30 G C 0.383 175.416 174.900 0.223 0.000 1.159 30 G CA -0.269 44.924 45.100 0.154 0.000 0.760 30 G HN 0.412 nan 8.290 nan 0.000 0.550 31 I N 0.700 121.349 120.570 0.131 0.000 2.428 31 I HA 0.361 4.531 4.170 0.001 0.000 0.289 31 I C -0.193 175.954 176.117 0.050 0.000 1.019 31 I CA -0.166 61.170 61.300 0.060 0.000 1.351 31 I CB 1.571 39.572 38.000 0.001 0.000 1.412 31 I HN -0.030 nan 8.210 nan 0.000 0.513 32 E N 4.386 124.616 120.200 0.049 0.000 2.321 32 E HA 0.517 4.867 4.350 0.001 0.000 0.281 32 E C -1.369 175.304 176.600 0.122 0.000 0.910 32 E CA -0.842 55.598 56.400 0.066 0.000 0.770 32 E CB 2.134 31.846 29.700 0.020 0.000 1.225 32 E HN 0.684 nan 8.360 nan 0.000 0.417 33 A N 2.126 124.991 122.820 0.075 0.000 2.404 33 A HA 0.301 4.621 4.320 0.001 0.000 0.273 33 A C 0.809 178.365 177.584 -0.046 0.000 1.144 33 A CA 0.160 52.148 52.037 -0.081 0.000 0.806 33 A CB 0.094 18.970 19.000 -0.208 0.000 1.080 33 A HN 0.658 nan 8.150 nan 0.000 0.509 34 T N -0.202 114.313 114.554 -0.066 0.000 3.010 34 T HA 0.499 4.849 4.350 0.001 0.000 0.257 34 T C 0.642 175.308 174.700 -0.057 0.000 1.020 34 T CA 0.421 62.491 62.100 -0.050 0.000 0.938 34 T CB 0.247 69.084 68.868 -0.052 0.000 1.049 34 T HN 1.338 nan 8.240 nan 0.000 0.522 35 G N 0.158 108.910 108.800 -0.080 0.000 2.718 35 G HA2 0.608 4.569 3.960 0.001 0.000 0.295 35 G HA3 0.608 4.569 3.960 0.001 0.000 0.295 35 G C -2.158 172.652 174.900 -0.150 0.000 1.421 35 G CA -0.629 44.416 45.100 -0.092 0.000 0.902 35 G HN 0.477 nan 8.290 nan 0.000 0.501 36 V N 0.483 120.275 119.914 -0.204 0.000 2.969 36 V HA 0.885 5.005 4.120 0.001 0.000 0.304 36 V C -0.452 175.477 176.094 -0.274 0.000 1.192 36 V CA 0.170 62.236 62.300 -0.390 0.000 0.962 36 V CB 2.263 33.682 31.823 -0.674 0.000 1.045 36 V HN 1.507 nan 8.190 nan 0.000 0.428 37 T N 2.729 117.124 114.554 -0.265 0.000 2.901 37 T HA 0.654 5.005 4.350 0.001 0.000 0.293 37 T C -0.841 173.758 174.700 -0.167 0.000 1.084 37 T CA -0.693 61.306 62.100 -0.167 0.000 1.008 37 T CB 1.965 70.774 68.868 -0.099 0.000 1.170 37 T HN 0.798 nan 8.240 nan 0.000 0.509 38 Q N -0.103 119.635 119.800 -0.102 0.000 2.413 38 Q HA 0.578 4.919 4.340 0.001 0.000 0.258 38 Q C 1.114 177.092 176.000 -0.038 0.000 1.037 38 Q CA -0.615 55.148 55.803 -0.068 0.000 0.764 38 Q CB 0.839 29.555 28.738 -0.037 0.000 1.217 38 Q HN 0.845 nan 8.270 nan 0.000 0.490 39 R N 2.347 122.829 120.500 -0.029 0.000 2.100 39 R HA 0.066 4.407 4.340 0.001 0.000 0.220 39 R C 0.933 177.230 176.300 -0.005 0.000 1.091 39 R CA 1.730 57.822 56.100 -0.014 0.000 0.986 39 R CB -0.960 29.337 30.300 -0.004 0.000 0.888 39 R HN 0.771 nan 8.270 nan 0.000 0.444 40 N N -1.832 116.867 118.700 -0.001 0.000 2.635 40 N HA 0.447 5.188 4.740 0.001 0.000 0.252 40 N C 0.993 176.504 175.510 0.003 0.000 1.589 40 N CA 0.507 53.557 53.050 0.000 0.000 0.828 40 N CB -0.175 38.314 38.487 0.003 0.000 1.403 40 N HN 1.278 nan 8.380 nan 0.000 0.518 41 G N -0.894 107.908 108.800 0.003 0.000 2.176 41 G HA2 -0.090 3.870 3.960 0.001 0.000 0.253 41 G HA3 -0.090 3.870 3.960 0.001 0.000 0.253 41 G C 0.080 174.992 174.900 0.021 0.000 0.979 41 G CA 0.579 45.686 45.100 0.011 0.000 0.641 41 G HN 1.406 nan 8.290 nan 0.000 0.530 42 V N 2.066 121.990 119.914 0.016 0.000 2.384 42 V HA 0.573 4.694 4.120 0.001 0.000 0.287 42 V C 0.826 176.919 176.094 -0.002 0.000 1.020 42 V CA -0.834 61.481 62.300 0.026 0.000 0.850 42 V CB 1.620 33.467 31.823 0.040 0.000 0.987 42 V HN 0.333 nan 8.190 nan 0.000 0.436 43 L N 5.043 126.260 121.223 -0.010 0.000 2.426 43 L HA 0.422 4.763 4.340 0.001 0.000 0.271 43 L C -0.328 176.477 176.870 -0.109 0.000 1.169 43 L CA -0.116 54.647 54.840 -0.128 0.000 0.836 43 L CB 1.069 43.026 42.059 -0.169 0.000 1.112 43 L HN 0.352 nan 8.230 nan 0.000 0.465 44 V N 3.642 123.416 119.914 -0.234 0.000 2.409 44 V HA 0.347 4.468 4.120 0.001 0.000 0.290 44 V C -0.363 175.549 176.094 -0.303 0.000 1.017 44 V CA -0.453 61.779 62.300 -0.113 0.000 0.841 44 V CB 1.313 33.123 31.823 -0.023 0.000 1.003 44 V HN 0.356 nan 8.190 nan 0.000 0.426 45 F N 2.951 122.816 119.950 -0.142 0.000 2.379 45 F HA 0.674 5.201 4.527 0.000 0.000 0.332 45 F C 0.972 176.489 175.800 -0.472 0.000 1.096 45 F CA -0.213 57.540 58.000 -0.412 0.000 1.105 45 F CB 1.870 40.439 39.000 -0.719 0.000 1.189 45 F HN 0.533 nan 8.300 nan 0.000 0.515 46 T N -0.649 113.726 114.554 -0.298 0.000 2.916 46 T HA 0.957 5.308 4.350 0.001 0.000 0.292 46 T C -0.265 174.310 174.700 -0.209 0.000 1.055 46 T CA -0.585 61.421 62.100 -0.156 0.000 1.009 46 T CB 1.948 70.806 68.868 -0.017 0.000 1.118 46 T HN 0.994 nan 8.240 nan 0.000 0.497 47 G N 0.092 108.798 108.800 -0.158 0.000 2.348 47 G HA2 0.401 4.361 3.960 0.001 0.000 0.296 47 G HA3 0.401 4.361 3.960 0.001 0.000 0.296 47 G C -1.888 172.742 174.900 -0.450 0.000 1.258 47 G CA -0.738 44.267 45.100 -0.158 0.000 0.868 47 G HN 0.788 nan 8.290 nan 0.000 0.488 48 D N -0.035 120.089 120.400 -0.460 0.000 2.338 48 D HA 0.283 4.923 4.640 0.001 0.000 0.255 48 D C 0.100 175.849 176.300 -0.917 0.000 1.237 48 D CA -0.162 53.475 54.000 -0.605 0.000 0.883 48 D CB 0.628 41.053 40.800 -0.625 0.000 1.087 48 D HN 0.274 nan 8.370 nan 0.000 0.485 49 Y N 3.172 123.173 120.300 -0.498 0.000 2.490 49 Y HA 0.102 4.653 4.550 0.001 0.000 0.281 49 Y C 0.602 176.327 175.900 -0.291 0.000 1.174 49 Y CA -0.379 57.419 58.100 -0.504 0.000 1.295 49 Y CB -0.391 37.846 38.460 -0.372 0.000 1.062 49 Y HN 0.289 nan 8.280 nan 0.000 0.522 50 F N -1.037 118.919 119.950 0.010 0.000 3.027 50 F HA -0.277 4.250 4.527 0.001 0.000 0.276 50 F C 0.077 175.905 175.800 0.048 0.000 0.967 50 F CA -0.628 57.377 58.000 0.009 0.000 0.929 50 F CB -2.369 36.613 39.000 -0.030 0.000 0.873 50 F HN -0.105 nan 8.300 nan 0.000 0.787 51 L N 0.409 121.743 121.223 0.185 0.000 2.473 51 L HA 0.218 4.559 4.340 0.001 0.000 0.268 51 L C 1.133 178.078 176.870 0.125 0.000 1.215 51 L CA -0.465 54.466 54.840 0.152 0.000 0.823 51 L CB 0.295 42.431 42.059 0.127 0.000 1.099 51 L HN 0.253 nan 8.230 nan 0.000 0.483 52 D N 0.347 120.806 120.400 0.098 0.000 2.393 52 D HA -0.032 4.609 4.640 0.001 0.000 0.246 52 D C 0.683 177.020 176.300 0.061 0.000 1.275 52 D CA -0.322 53.722 54.000 0.073 0.000 0.979 52 D CB 0.460 41.294 40.800 0.056 0.000 1.101 52 D HN 0.404 nan 8.370 nan 0.000 0.505 53 E N -0.987 119.241 120.200 0.048 0.000 2.268 53 E HA -0.129 4.221 4.350 0.001 0.000 0.195 53 E C 1.430 178.052 176.600 0.036 0.000 0.995 53 E CA 0.779 57.203 56.400 0.040 0.000 0.836 53 E CB -0.061 29.658 29.700 0.032 0.000 0.763 53 E HN 0.476 nan 8.360 nan 0.000 0.491 54 Q N -0.586 119.235 119.800 0.036 0.000 2.360 54 Q HA 0.120 4.460 4.340 0.001 0.000 0.202 54 Q C 1.032 177.053 176.000 0.035 0.000 0.915 54 Q CA 0.586 56.407 55.803 0.031 0.000 0.943 54 Q CB 0.838 29.591 28.738 0.025 0.000 1.064 54 Q HN 0.393 nan 8.270 nan 0.000 0.511 55 G N 0.734 109.562 108.800 0.046 0.000 2.141 55 G HA2 -0.238 3.722 3.960 0.001 0.000 0.242 55 G HA3 -0.238 3.722 3.960 0.001 0.000 0.242 55 G C -0.048 174.886 174.900 0.057 0.000 0.982 55 G CA -0.038 45.094 45.100 0.054 0.000 0.662 55 G HN 0.271 nan 8.290 nan 0.000 0.527 56 L N 0.559 121.815 121.223 0.056 0.000 2.334 56 L HA 0.481 4.822 4.340 0.001 0.000 0.275 56 L C -1.865 175.054 176.870 0.082 0.000 1.036 56 L CA -2.475 52.397 54.840 0.052 0.000 0.807 56 L CB 1.382 43.462 42.059 0.035 0.000 1.231 56 L HN -0.157 nan 8.230 nan 0.000 0.438 57 P HA 0.018 nan 4.420 nan 0.000 0.266 57 P C -0.490 176.878 177.300 0.114 0.000 1.193 57 P CA -0.018 63.173 63.100 0.152 0.000 0.770 57 P CB 0.464 32.253 31.700 0.147 0.000 0.836 58 T N -1.606 113.028 114.554 0.135 0.000 2.949 58 T HA 0.613 4.964 4.350 0.001 0.000 0.287 58 T C 1.310 176.062 174.700 0.087 0.000 1.034 58 T CA -0.279 61.876 62.100 0.093 0.000 1.018 58 T CB 1.256 70.175 68.868 0.085 0.000 1.135 58 T HN 0.232 nan 8.240 nan 0.000 0.532 59 A N 0.664 123.514 122.820 0.051 0.000 1.927 59 A HA -0.150 4.171 4.320 0.001 0.000 0.220 59 A C 2.293 179.893 177.584 0.027 0.000 1.185 59 A CA 2.221 54.282 52.037 0.040 0.000 0.639 59 A CB -1.096 17.916 19.000 0.020 0.000 0.820 59 A HN 0.939 nan 8.150 nan 0.000 0.451 60 K N -0.217 120.184 120.400 0.001 0.000 2.103 60 K HA -0.129 4.192 4.320 0.001 0.000 0.207 60 K C 2.177 178.815 176.600 0.064 0.000 1.048 60 K CA 1.487 57.747 56.287 -0.044 0.000 0.930 60 K CB -0.171 32.245 32.500 -0.141 0.000 0.716 60 K HN 0.513 nan 8.250 nan 0.000 0.444 61 S N 0.105 115.902 115.700 0.161 0.000 2.419 61 S HA -0.124 4.346 4.470 0.001 0.000 0.235 61 S C 1.747 176.481 174.600 0.222 0.000 1.019 61 S CA 1.664 59.990 58.200 0.211 0.000 0.982 61 S CB -0.327 63.059 63.200 0.311 0.000 0.789 61 S HN 0.404 nan 8.310 nan 0.000 0.490 62 T N 2.415 117.084 114.554 0.191 0.000 2.788 62 T HA -0.038 4.313 4.350 0.001 0.000 0.268 62 T C 2.186 176.952 174.700 0.110 0.000 1.044 62 T CA 1.190 63.424 62.100 0.222 0.000 1.139 62 T CB -0.480 68.483 68.868 0.159 0.000 0.867 62 T HN 0.512 nan 8.240 nan 0.000 0.454 63 A N 0.984 123.701 122.820 -0.172 0.000 1.972 63 A HA -0.044 4.276 4.320 0.001 0.000 0.219 63 A C 2.552 180.038 177.584 -0.163 0.000 1.169 63 A CA 1.296 53.111 52.037 -0.370 0.000 0.635 63 A CB -0.886 17.691 19.000 -0.705 0.000 0.810 63 A HN 0.381 nan 8.150 nan 0.000 0.446 64 V N -1.317 118.477 119.914 -0.200 0.000 2.307 64 V HA -0.209 3.911 4.120 0.001 0.000 0.245 64 V C 2.273 178.095 176.094 -0.453 0.000 1.045 64 V CA 1.906 63.907 62.300 -0.498 0.000 1.024 64 V CB -1.094 30.332 31.823 -0.663 0.000 0.651 64 V HN 0.523 nan 8.190 nan 0.000 0.449 65 F N 0.685 120.619 119.950 -0.028 0.000 2.126 65 F HA -0.105 4.422 4.527 0.000 0.000 0.299 65 F C 1.645 177.514 175.800 0.114 0.000 1.096 65 F CA 1.226 59.277 58.000 0.085 0.000 1.255 65 F CB -0.728 38.309 39.000 0.063 0.000 0.997 65 F HN 0.218 nan 8.300 nan 0.000 0.479 69 K N 0.802 121.456 120.400 0.424 0.000 2.057 69 K HA -0.158 4.162 4.320 0.001 0.000 0.206 69 K C 1.942 178.717 176.600 0.293 0.000 1.050 69 K CA 2.385 58.868 56.287 0.327 0.000 0.935 69 K CB -0.551 32.107 32.500 0.264 0.000 0.715 69 K HN 0.365 nan 8.250 nan 0.000 0.439 70 H N -0.064 119.124 119.070 0.197 0.000 2.352 70 H HA -0.029 4.527 4.556 0.001 0.000 0.299 70 H C 1.684 177.110 175.328 0.163 0.000 1.097 70 H CA 2.265 58.416 56.048 0.173 0.000 1.311 70 H CB -0.121 29.715 29.762 0.124 0.000 1.377 70 H HN 0.162 nan 8.280 nan 0.000 0.504 71 L N -0.280 121.010 121.223 0.111 0.000 2.017 71 L HA -0.177 4.164 4.340 0.001 0.000 0.208 71 L C 2.906 179.840 176.870 0.107 0.000 1.073 71 L CA 1.078 55.859 54.840 -0.098 0.000 0.745 71 L CB -0.784 40.947 42.059 -0.546 0.000 0.894 71 L HN 0.450 nan 8.230 nan 0.000 0.432 72 A N -0.462 122.542 122.820 0.306 0.000 1.883 72 A HA -0.313 4.008 4.320 0.001 0.000 0.217 72 A C 2.145 179.856 177.584 0.212 0.000 1.186 72 A CA 2.128 54.384 52.037 0.364 0.000 0.624 72 A CB -0.901 18.292 19.000 0.320 0.000 0.822 72 A HN 0.526 nan 8.150 nan 0.000 0.444 73 H N -0.518 118.591 119.070 0.064 0.000 2.321 73 H HA -0.078 4.478 4.556 0.000 0.000 0.300 73 H C 1.846 177.148 175.328 -0.043 0.000 1.087 73 H CA 2.202 58.253 56.048 0.005 0.000 1.319 73 H CB -0.201 29.549 29.762 -0.019 0.000 1.379 73 H HN 0.132 nan 8.280 nan 0.000 0.501 74 V N 0.165 119.969 119.914 -0.184 0.000 2.346 74 V HA -0.142 3.978 4.120 0.001 0.000 0.244 74 V C 2.589 178.618 176.094 -0.107 0.000 1.037 74 V CA 1.550 63.710 62.300 -0.234 0.000 1.029 74 V CB -0.427 31.233 31.823 -0.273 0.000 0.663 74 V HN 0.366 nan 8.190 nan 0.000 0.454 75 L N -0.315 120.920 121.223 0.021 0.000 2.217 75 L HA -0.059 4.282 4.340 0.001 0.000 0.211 75 L C 2.464 179.416 176.870 0.137 0.000 1.107 75 L CA 0.951 55.884 54.840 0.155 0.000 0.783 75 L CB -0.470 41.790 42.059 0.335 0.000 0.919 75 L HN 0.265 nan 8.230 nan 0.000 0.442 76 S N -0.507 115.246 115.700 0.088 0.000 2.447 76 S HA -0.103 4.367 4.470 0.001 0.000 0.233 76 S C 1.734 176.332 174.600 -0.003 0.000 1.006 76 S CA 0.822 59.058 58.200 0.060 0.000 0.957 76 S CB -0.089 63.141 63.200 0.048 0.000 0.773 76 S HN 0.378 nan 8.310 nan 0.000 0.507 77 E N 1.449 121.604 120.200 -0.076 0.000 2.358 77 E HA -0.039 4.311 4.350 0.001 0.000 0.195 77 E C 1.758 178.287 176.600 -0.119 0.000 1.010 77 E CA 0.702 57.039 56.400 -0.106 0.000 0.856 77 E CB 0.015 29.618 29.700 -0.162 0.000 0.795 77 E HN 0.745 nan 8.360 nan 0.000 0.504 78 K N -1.591 118.701 120.400 -0.181 0.000 2.391 78 K HA 0.115 4.435 4.320 0.001 0.000 0.197 78 K C -0.066 176.293 176.600 -0.403 0.000 1.087 78 K CA 0.038 56.114 56.287 -0.351 0.000 1.012 78 K CB 0.533 32.701 32.500 -0.554 0.000 0.925 78 K HN -0.138 nan 8.250 nan 0.000 0.547 79 Y N 2.012 122.321 120.300 0.015 0.000 2.499 79 Y HA 0.343 4.894 4.550 0.002 0.000 0.347 79 Y C -0.315 175.607 175.900 0.038 0.000 0.987 79 Y CA -1.578 56.513 58.100 -0.015 0.000 1.044 79 Y CB 1.418 39.861 38.460 -0.028 0.000 1.245 79 Y HN 0.077 nan 8.280 nan 0.000 0.461 80 H N 1.470 120.639 119.070 0.165 0.000 2.572 80 H HA 0.516 5.072 4.556 0.001 0.000 0.359 80 H C -1.587 173.767 175.328 0.043 0.000 1.134 80 H CA -1.166 54.926 56.048 0.074 0.000 1.187 80 H CB 2.155 31.940 29.762 0.038 0.000 1.597 80 H HN 0.625 nan 8.280 nan 0.000 0.524 81 L N 3.917 125.177 121.223 0.062 0.000 2.319 81 L HA 0.215 4.556 4.340 0.001 0.000 0.280 81 L C 0.052 176.932 176.870 0.017 0.000 1.099 81 L CA -0.111 54.714 54.840 -0.025 0.000 0.828 81 L CB 0.452 42.481 42.059 -0.051 0.000 1.150 81 L HN 0.612 nan 8.230 nan 0.000 0.442 82 V N 0.000 119.897 119.914 -0.029 0.000 2.409 82 V HA 0.000 4.120 4.120 0.001 0.000 0.244 82 V CA 0.000 62.302 62.300 0.003 0.000 1.235 82 V CB 0.000 31.824 31.823 0.002 0.000 1.184 82 V HN 0.000 nan 8.190 nan 0.000 0.556