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 3oj3_1_E DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRL 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 0.000 176.241 176.300 -0.099 0.000 0.000 1 M CA 0.000 55.257 55.300 -0.072 0.000 0.000 1 M CB 0.000 32.554 32.600 -0.077 0.000 0.000 2 Q N 1.892 121.605 119.800 -0.145 0.000 2.340 2 Q HA 0.793 5.134 4.340 0.002 0.000 0.276 2 Q C -2.065 173.714 176.000 -0.368 0.000 1.048 2 Q CA -0.836 54.844 55.803 -0.205 0.000 0.832 2 Q CB 2.979 31.616 28.738 -0.169 0.000 1.373 2 Q HN 0.882 nan 8.270 nan 0.000 0.409 3 I N -1.662 118.661 120.570 -0.410 0.000 3.239 3 I HA 0.704 4.875 4.170 0.002 0.000 0.314 3 I C -1.388 174.383 176.117 -0.578 0.000 1.126 3 I CA -1.267 59.693 61.300 -0.566 0.000 0.973 3 I CB 1.804 39.630 38.000 -0.290 0.000 1.252 3 I HN 0.435 nan 8.210 nan 0.000 0.463 4 F N 2.049 121.980 119.950 -0.032 0.000 2.458 4 F HA 0.717 5.245 4.527 0.002 0.000 0.336 4 F C -0.209 175.552 175.800 -0.066 0.000 1.114 4 F CA -1.080 56.894 58.000 -0.044 0.000 0.987 4 F CB 1.851 40.825 39.000 -0.044 0.000 1.130 4 F HN 0.091 nan 8.300 nan 0.000 0.458 5 V N 3.032 123.010 119.914 0.107 0.000 2.448 5 V HA 0.455 4.577 4.120 0.002 0.000 0.295 5 V C -0.434 175.648 176.094 -0.019 0.000 1.025 5 V CA -1.066 61.243 62.300 0.015 0.000 0.859 5 V CB 1.760 33.587 31.823 0.007 0.000 0.988 5 V HN 0.660 nan 8.190 nan 0.000 0.431 6 K N 2.771 123.102 120.400 -0.116 0.000 2.450 6 K HA 0.517 4.838 4.320 0.002 0.000 0.257 6 K C 0.211 176.798 176.600 -0.021 0.000 0.953 6 K CA -0.405 55.802 56.287 -0.133 0.000 0.844 6 K CB 1.813 34.110 32.500 -0.337 0.000 1.103 6 K HN 0.929 nan 8.250 nan 0.000 0.429 7 T N 0.236 114.810 114.554 0.034 0.000 2.726 7 T HA 0.150 4.501 4.350 0.002 0.000 0.294 7 T C 1.492 176.267 174.700 0.125 0.000 1.013 7 T CA -0.477 61.667 62.100 0.075 0.000 0.996 7 T CB 0.475 69.369 68.868 0.043 0.000 1.016 7 T HN 0.497 nan 8.240 nan 0.000 0.529 8 L N 0.887 122.172 121.223 0.103 0.000 2.109 8 L HA -0.016 4.326 4.340 0.002 0.000 0.207 8 L C 3.323 180.225 176.870 0.054 0.000 1.086 8 L CA 1.586 56.476 54.840 0.084 0.000 0.760 8 L CB -1.229 40.855 42.059 0.042 0.000 0.910 8 L HN 1.050 nan 8.230 nan 0.000 0.437 9 T N -2.661 111.917 114.554 0.040 0.000 2.685 9 T HA -0.161 4.191 4.350 0.002 0.000 0.268 9 T C 1.528 176.243 174.700 0.026 0.000 1.034 9 T CA 1.855 63.970 62.100 0.026 0.000 1.149 9 T CB -0.191 68.689 68.868 0.020 0.000 0.860 9 T HN 0.546 nan 8.240 nan 0.000 0.449 10 G N 0.951 109.771 108.800 0.033 0.000 3.134 10 G HA2 -0.129 3.833 3.960 0.002 0.000 0.195 10 G HA3 -0.129 3.833 3.960 0.002 0.000 0.195 10 G C 0.055 174.962 174.900 0.012 0.000 1.054 10 G CA 0.082 45.197 45.100 0.025 0.000 0.828 10 G HN 0.792 nan 8.290 nan 0.000 0.462 11 K N 2.190 122.596 120.400 0.011 0.000 2.477 11 K HA 0.256 4.578 4.320 0.002 0.000 0.275 11 K C -0.391 176.209 176.600 -0.000 0.000 1.054 11 K CA 1.092 57.382 56.287 0.004 0.000 1.135 11 K CB -0.033 32.472 32.500 0.008 0.000 0.854 11 K HN 0.209 nan 8.250 nan 0.000 0.484 12 T N 4.940 119.489 114.554 -0.009 0.000 2.929 12 T HA 0.569 4.921 4.350 0.002 0.000 0.284 12 T C -0.244 174.467 174.700 0.017 0.000 1.014 12 T CA -0.605 61.489 62.100 -0.009 0.000 1.051 12 T CB 0.774 69.615 68.868 -0.045 0.000 1.028 12 T HN 0.507 nan 8.240 nan 0.000 0.485 13 I N 1.259 121.857 120.570 0.047 0.000 2.569 13 I HA 0.305 4.476 4.170 0.002 0.000 0.290 13 I C -0.072 176.113 176.117 0.113 0.000 1.088 13 I CA -0.568 60.767 61.300 0.058 0.000 1.047 13 I CB 2.507 40.528 38.000 0.034 0.000 1.237 13 I HN 0.479 nan 8.210 nan 0.000 0.421 14 T N 6.289 120.914 114.554 0.118 0.000 2.837 14 T HA 0.640 4.991 4.350 0.002 0.000 0.285 14 T C -0.643 174.074 174.700 0.029 0.000 0.984 14 T CA -0.290 61.888 62.100 0.130 0.000 1.049 14 T CB 0.835 69.806 68.868 0.172 0.000 0.947 14 T HN 0.103 nan 8.240 nan 0.000 0.472 15 L N 2.970 124.175 121.223 -0.030 0.000 2.362 15 L HA 0.533 4.874 4.340 0.002 0.000 0.271 15 L C -0.090 176.733 176.870 -0.078 0.000 1.002 15 L CA -0.745 54.066 54.840 -0.048 0.000 0.818 15 L CB 1.938 43.965 42.059 -0.054 0.000 1.298 15 L HN 0.548 nan 8.230 nan 0.000 0.420 16 E N 2.099 122.265 120.200 -0.056 0.000 2.146 16 E HA 0.615 4.967 4.350 0.002 0.000 0.282 16 E C -1.111 175.453 176.600 -0.060 0.000 0.989 16 E CA -0.373 55.990 56.400 -0.062 0.000 0.799 16 E CB 0.962 30.638 29.700 -0.041 0.000 1.088 16 E HN 0.382 nan 8.360 nan 0.000 0.397 17 V N 0.792 120.662 119.914 -0.073 0.000 3.160 17 V HA 0.676 4.797 4.120 0.002 0.000 0.310 17 V C -0.669 175.389 176.094 -0.060 0.000 1.181 17 V CA -1.015 61.246 62.300 -0.065 0.000 1.047 17 V CB 2.137 33.914 31.823 -0.078 0.000 1.068 17 V HN 0.504 nan 8.190 nan 0.000 0.441 18 E N 1.376 121.546 120.200 -0.049 0.000 2.221 18 E HA 0.479 4.830 4.350 0.002 0.000 0.268 18 E C -2.316 174.257 176.600 -0.045 0.000 0.933 18 E CA -2.173 54.202 56.400 -0.043 0.000 0.809 18 E CB 2.220 31.901 29.700 -0.032 0.000 1.190 18 E HN 0.518 nan 8.360 nan 0.000 0.406 19 P HA -0.109 nan 4.420 nan 0.000 0.228 19 P C 1.094 178.377 177.300 -0.029 0.000 1.151 19 P CA 1.026 64.101 63.100 -0.041 0.000 0.770 19 P CB 0.268 31.946 31.700 -0.036 0.000 0.786 20 S N -2.605 113.080 115.700 -0.025 0.000 2.496 20 S HA -0.010 4.461 4.470 0.002 0.000 0.224 20 S C 0.756 175.347 174.600 -0.015 0.000 0.996 20 S CA 0.015 58.205 58.200 -0.018 0.000 0.927 20 S CB -0.870 62.319 63.200 -0.017 0.000 0.774 20 S HN 0.009 nan 8.310 nan 0.000 0.524 21 D N 3.732 124.121 120.400 -0.020 0.000 2.455 21 D HA 0.203 4.844 4.640 0.002 0.000 0.241 21 D C 0.719 177.015 176.300 -0.006 0.000 1.138 21 D CA 0.585 54.575 54.000 -0.017 0.000 0.877 21 D CB 1.169 41.953 40.800 -0.027 0.000 1.187 21 D HN 0.524 nan 8.370 nan 0.000 0.451 22 T N -0.754 113.800 114.554 0.001 0.000 2.816 22 T HA 0.173 4.524 4.350 0.002 0.000 0.282 22 T C 1.734 176.441 174.700 0.012 0.000 0.993 22 T CA -0.883 61.226 62.100 0.015 0.000 0.994 22 T CB 0.788 69.664 68.868 0.014 0.000 1.025 22 T HN 0.122 nan 8.240 nan 0.000 0.529 23 I N 0.483 121.070 120.570 0.028 0.000 2.493 23 I HA -0.059 4.113 4.170 0.002 0.000 0.254 23 I C 2.270 178.389 176.117 0.003 0.000 1.160 23 I CA 1.128 62.435 61.300 0.010 0.000 1.445 23 I CB -1.655 36.359 38.000 0.023 0.000 1.086 23 I HN 0.712 nan 8.210 nan 0.000 0.433 24 E N 0.919 121.124 120.200 0.008 0.000 2.047 24 E HA -0.133 4.219 4.350 0.002 0.000 0.191 24 E C 2.011 178.610 176.600 -0.002 0.000 0.987 24 E CA 0.800 57.202 56.400 0.004 0.000 0.799 24 E CB -0.266 29.439 29.700 0.007 0.000 0.752 24 E HN 0.399 nan 8.360 nan 0.000 0.449 25 N N 0.252 118.950 118.700 -0.004 0.000 2.091 25 N HA -0.176 4.565 4.740 0.002 0.000 0.193 25 N C 1.748 177.250 175.510 -0.014 0.000 1.021 25 N CA 1.503 54.547 53.050 -0.009 0.000 0.862 25 N CB -0.026 38.455 38.487 -0.011 0.000 1.018 25 N HN 0.045 nan 8.380 nan 0.000 0.429 26 V N 1.401 121.304 119.914 -0.018 0.000 2.407 26 V HA -0.131 3.990 4.120 0.002 0.000 0.245 26 V C 2.165 178.248 176.094 -0.018 0.000 1.041 26 V CA 1.312 63.597 62.300 -0.025 0.000 1.040 26 V CB -0.267 31.534 31.823 -0.038 0.000 0.671 26 V HN 0.237 nan 8.190 nan 0.000 0.455 27 K N 0.402 120.794 120.400 -0.013 0.000 2.147 27 K HA -0.127 4.194 4.320 0.002 0.000 0.205 27 K C 2.257 178.854 176.600 -0.005 0.000 1.049 27 K CA 1.403 57.686 56.287 -0.007 0.000 0.936 27 K CB -0.352 32.146 32.500 -0.003 0.000 0.722 27 K HN 0.479 nan 8.250 nan 0.000 0.446 28 A N 1.905 124.721 122.820 -0.006 0.000 1.898 28 A HA -0.177 4.145 4.320 0.002 0.000 0.216 28 A C 1.813 179.393 177.584 -0.006 0.000 1.181 28 A CA 1.390 53.424 52.037 -0.005 0.000 0.620 28 A CB -0.225 18.772 19.000 -0.005 0.000 0.819 28 A HN 0.184 nan 8.150 nan 0.000 0.442 29 K N -0.478 119.916 120.400 -0.010 0.000 2.209 29 K HA -0.010 4.311 4.320 0.002 0.000 0.204 29 K C 1.668 178.263 176.600 -0.007 0.000 1.048 29 K CA 1.315 57.596 56.287 -0.011 0.000 0.940 29 K CB -0.282 32.208 32.500 -0.017 0.000 0.729 29 K HN 0.555 nan 8.250 nan 0.000 0.451 30 I N 0.786 121.352 120.570 -0.007 0.000 2.480 30 I HA -0.208 3.963 4.170 0.002 0.000 0.251 30 I C 2.715 178.832 176.117 0.000 0.000 1.124 30 I CA 0.796 62.095 61.300 -0.002 0.000 1.444 30 I CB -0.162 37.836 38.000 -0.002 0.000 1.098 30 I HN 0.209 nan 8.210 nan 0.000 0.428 31 Q N 1.158 120.958 119.800 -0.000 0.000 2.181 31 Q HA -0.245 4.096 4.340 0.002 0.000 0.205 31 Q C 1.506 177.506 176.000 0.001 0.000 0.980 31 Q CA 1.879 57.682 55.803 0.001 0.000 0.862 31 Q CB 0.130 28.868 28.738 0.001 0.000 0.905 31 Q HN 0.438 nan 8.270 nan 0.000 0.429 32 D N 0.514 120.914 120.400 -0.001 0.000 2.077 32 D HA -0.126 4.515 4.640 0.002 0.000 0.196 32 D C 1.524 177.824 176.300 0.001 0.000 0.986 32 D CA 1.328 55.328 54.000 -0.000 0.000 0.829 32 D CB -0.109 40.690 40.800 -0.002 0.000 0.983 32 D HN 0.267 nan 8.370 nan 0.000 0.453 33 K N 0.174 120.575 120.400 0.001 0.000 2.442 33 K HA -0.031 4.291 4.320 0.002 0.000 0.198 33 K C 0.661 177.264 176.600 0.005 0.000 1.042 33 K CA 0.789 57.078 56.287 0.003 0.000 0.958 33 K CB 0.333 32.835 32.500 0.005 0.000 0.766 33 K HN 0.134 nan 8.250 nan 0.000 0.474 34 E N -1.122 119.080 120.200 0.004 0.000 2.744 34 E HA 0.062 4.413 4.350 0.002 0.000 0.210 34 E C 0.449 177.052 176.600 0.005 0.000 0.950 34 E CA 0.297 56.701 56.400 0.006 0.000 1.282 34 E CB 1.227 30.931 29.700 0.007 0.000 1.123 34 E HN 0.314 nan 8.360 nan 0.000 0.544 35 G N 2.359 111.161 108.800 0.004 0.000 2.233 35 G HA2 -0.308 3.653 3.960 0.002 0.000 0.270 35 G HA3 -0.308 3.653 3.960 0.002 0.000 0.270 35 G C 0.404 175.307 174.900 0.004 0.000 1.011 35 G CA 0.792 45.895 45.100 0.004 0.000 0.762 35 G HN 0.290 nan 8.290 nan 0.000 0.511 36 I N 0.877 121.450 120.570 0.005 0.000 2.396 36 I HA 0.302 4.473 4.170 0.002 0.000 0.292 36 I C -2.014 174.106 176.117 0.005 0.000 0.999 36 I CA -2.583 58.721 61.300 0.005 0.000 1.310 36 I CB 1.507 39.511 38.000 0.007 0.000 1.404 36 I HN -0.167 nan 8.210 nan 0.000 0.496 37 P HA 0.156 nan 4.420 nan 0.000 0.276 37 P C -2.168 175.135 177.300 0.005 0.000 1.243 37 P CA -1.364 61.739 63.100 0.004 0.000 0.768 37 P CB 0.277 31.980 31.700 0.004 0.000 0.856 38 P HA -0.176 nan 4.420 nan 0.000 0.226 38 P C 0.798 178.101 177.300 0.006 0.000 1.146 38 P CA 1.296 64.399 63.100 0.004 0.000 0.773 38 P CB -0.120 31.582 31.700 0.003 0.000 0.772 39 D N -1.174 119.230 120.400 0.006 0.000 2.323 39 D HA -0.117 4.524 4.640 0.002 0.000 0.209 39 D C 1.565 177.870 176.300 0.007 0.000 0.973 39 D CA 0.878 54.882 54.000 0.007 0.000 0.874 39 D CB -0.762 40.042 40.800 0.006 0.000 0.930 39 D HN 0.222 nan 8.370 nan 0.000 0.521 40 Q N -0.286 119.518 119.800 0.007 0.000 2.402 40 Q HA 0.089 4.430 4.340 0.002 0.000 0.206 40 Q C 0.315 176.320 176.000 0.010 0.000 0.919 40 Q CA 0.185 55.992 55.803 0.008 0.000 0.923 40 Q CB 0.395 29.138 28.738 0.008 0.000 1.048 40 Q HN 0.412 nan 8.270 nan 0.000 0.515 41 Q N 1.212 121.017 119.800 0.009 0.000 2.286 41 Q HA 0.253 4.595 4.340 0.002 0.000 0.257 41 Q C -0.500 175.506 176.000 0.010 0.000 0.941 41 Q CA 0.094 55.903 55.803 0.010 0.000 0.912 41 Q CB 0.851 29.593 28.738 0.007 0.000 1.192 41 Q HN -0.111 nan 8.270 nan 0.000 0.410 42 R N 2.893 123.402 120.500 0.014 0.000 2.451 42 R HA 0.438 4.779 4.340 0.002 0.000 0.307 42 R C -0.902 175.409 176.300 0.017 0.000 0.965 42 R CA -0.484 55.624 56.100 0.013 0.000 0.865 42 R CB 0.955 31.264 30.300 0.015 0.000 1.174 42 R HN 0.592 nan 8.270 nan 0.000 0.455 43 L N 4.488 125.715 121.223 0.005 0.000 2.334 43 L HA 0.596 4.938 4.340 0.002 0.000 0.277 43 L C 0.157 177.033 176.870 0.010 0.000 1.075 43 L CA -0.601 54.243 54.840 0.007 0.000 0.804 43 L CB 1.075 43.119 42.059 -0.024 0.000 1.174 43 L HN 0.415 nan 8.230 nan 0.000 0.438 44 I N 2.719 123.324 120.570 0.059 0.000 2.533 44 I HA 0.338 4.509 4.170 0.002 0.000 0.290 44 I C -1.222 174.995 176.117 0.166 0.000 1.056 44 I CA -0.420 60.926 61.300 0.077 0.000 1.057 44 I CB 2.374 40.416 38.000 0.069 0.000 1.240 44 I HN 0.334 nan 8.210 nan 0.000 0.423 45 F N 6.106 126.024 119.950 -0.053 0.000 2.507 45 F HA 0.674 5.201 4.527 0.001 0.000 0.328 45 F C 0.675 176.477 175.800 0.003 0.000 1.136 45 F CA -0.862 57.120 58.000 -0.030 0.000 0.930 45 F CB 1.661 40.599 39.000 -0.104 0.000 1.166 45 F HN 0.676 nan 8.300 nan 0.000 0.436 46 A N 4.300 126.737 122.820 -0.638 0.000 2.511 46 A HA 0.131 4.452 4.320 0.002 0.000 0.297 46 A C 1.688 179.133 177.584 -0.232 0.000 1.476 46 A CA 1.612 53.337 52.037 -0.519 0.000 0.757 46 A CB -2.061 16.462 19.000 -0.796 0.000 1.072 46 A HN 2.674 nan 8.150 nan 0.000 0.413 47 G N -1.465 107.259 108.800 -0.125 0.000 2.212 47 G HA2 -0.342 3.620 3.960 0.002 0.000 0.266 47 G HA3 -0.342 3.620 3.960 0.002 0.000 0.266 47 G C 0.235 175.117 174.900 -0.029 0.000 0.978 47 G CA 1.445 46.504 45.100 -0.068 0.000 0.632 47 G HN 1.418 nan 8.290 nan 0.000 0.537 48 K N 0.662 121.054 120.400 -0.012 0.000 2.138 48 K HA 0.499 4.821 4.320 0.002 0.000 0.263 48 K C 0.212 176.825 176.600 0.020 0.000 0.965 48 K CA -0.645 55.662 56.287 0.033 0.000 0.868 48 K CB 0.817 33.376 32.500 0.098 0.000 1.083 48 K HN 0.242 nan 8.250 nan 0.000 0.443 49 Q N 4.638 124.450 119.800 0.021 0.000 2.286 49 Q HA 0.186 4.528 4.340 0.002 0.000 0.257 49 Q C -0.789 175.190 176.000 -0.035 0.000 0.941 49 Q CA -0.510 55.292 55.803 -0.001 0.000 0.912 49 Q CB 0.745 29.492 28.738 0.014 0.000 1.192 49 Q HN 0.562 nan 8.270 nan 0.000 0.410 50 L N 3.868 125.014 121.223 -0.128 0.000 2.360 50 L HA 0.210 4.551 4.340 0.002 0.000 0.276 50 L C 0.448 177.307 176.870 -0.018 0.000 1.121 50 L CA 0.069 54.754 54.840 -0.258 0.000 0.845 50 L CB 0.497 42.334 42.059 -0.370 0.000 1.143 50 L HN 0.695 nan 8.230 nan 0.000 0.452 51 E N 3.124 123.415 120.200 0.152 0.000 2.283 51 E HA 0.080 4.432 4.350 0.002 0.000 0.278 51 E C -0.779 175.898 176.600 0.128 0.000 1.027 51 E CA -0.923 55.566 56.400 0.148 0.000 0.843 51 E CB 1.034 30.842 29.700 0.181 0.000 1.062 51 E HN 0.440 nan 8.360 nan 0.000 0.401 52 D N 2.727 123.171 120.400 0.073 0.000 2.472 52 D HA 0.148 4.790 4.640 0.002 0.000 0.237 52 D C 0.947 177.281 176.300 0.057 0.000 1.141 52 D CA 1.651 55.684 54.000 0.055 0.000 0.875 52 D CB 1.129 41.950 40.800 0.035 0.000 1.192 52 D HN 0.818 nan 8.370 nan 0.000 0.450 53 G N 1.980 110.809 108.800 0.049 0.000 2.194 53 G HA2 -0.243 3.719 3.960 0.002 0.000 0.236 53 G HA3 -0.243 3.719 3.960 0.002 0.000 0.236 53 G C 0.460 175.383 174.900 0.040 0.000 0.987 53 G CA -0.195 44.926 45.100 0.036 0.000 0.635 53 G HN 0.507 nan 8.290 nan 0.000 0.520 54 R N 0.497 121.042 120.500 0.075 0.000 2.782 54 R HA 0.690 5.032 4.340 0.002 0.000 0.258 54 R C 0.520 176.881 176.300 0.101 0.000 1.055 54 R CA 0.087 56.230 56.100 0.072 0.000 1.065 54 R CB 1.107 31.450 30.300 0.073 0.000 1.172 54 R HN 0.372 nan 8.270 nan 0.000 0.510 55 T N -2.379 112.216 114.554 0.068 0.000 2.937 55 T HA 0.314 4.666 4.350 0.002 0.000 0.283 55 T C 1.580 176.352 174.700 0.121 0.000 1.012 55 T CA -0.920 61.218 62.100 0.063 0.000 0.997 55 T CB 0.754 69.630 68.868 0.013 0.000 1.136 55 T HN 0.425 nan 8.240 nan 0.000 0.551 56 L N 0.974 122.228 121.223 0.050 0.000 2.012 56 L HA -0.107 4.235 4.340 0.002 0.000 0.210 56 L C 3.215 180.099 176.870 0.023 0.000 1.073 56 L CA 1.828 56.677 54.840 0.015 0.000 0.748 56 L CB -0.945 41.071 42.059 -0.071 0.000 0.891 56 L HN 0.950 nan 8.230 nan 0.000 0.431 57 S N -0.883 114.815 115.700 -0.003 0.000 2.383 57 S HA -0.214 4.257 4.470 0.002 0.000 0.229 57 S C 1.526 176.114 174.600 -0.021 0.000 1.030 57 S CA 1.386 59.578 58.200 -0.014 0.000 1.002 57 S CB -0.535 62.652 63.200 -0.022 0.000 0.829 57 S HN 0.365 nan 8.310 nan 0.000 0.467 58 D N 0.445 120.814 120.400 -0.052 0.000 2.311 58 D HA -0.062 4.579 4.640 0.002 0.000 0.212 58 D C 0.773 176.908 176.300 -0.275 0.000 0.972 58 D CA 1.067 54.957 54.000 -0.182 0.000 0.887 58 D CB -0.267 40.365 40.800 -0.280 0.000 0.915 58 D HN 0.638 nan 8.370 nan 0.000 0.497 59 Y N -0.388 119.898 120.300 -0.023 0.000 2.481 59 Y HA 0.176 4.726 4.550 0.001 0.000 0.247 59 Y C 0.660 176.571 175.900 0.018 0.000 1.151 59 Y CA -0.314 57.791 58.100 0.009 0.000 1.238 59 Y CB 0.035 38.475 38.460 -0.034 0.000 1.179 59 Y HN -0.105 nan 8.280 nan 0.000 0.524 60 N N 1.123 119.877 118.700 0.089 0.000 2.758 60 N HA -0.215 4.526 4.740 0.002 0.000 0.248 60 N C -0.904 174.614 175.510 0.013 0.000 1.076 60 N CA -0.078 53.010 53.050 0.063 0.000 0.696 60 N CB -0.988 37.564 38.487 0.108 0.000 0.979 60 N HN 0.243 nan 8.380 nan 0.000 0.550 61 I N 1.883 122.359 120.570 -0.156 0.000 2.352 61 I HA 0.111 4.282 4.170 0.002 0.000 0.290 61 I C 0.718 176.732 176.117 -0.172 0.000 1.036 61 I CA 0.028 61.104 61.300 -0.374 0.000 1.336 61 I CB 1.241 38.868 38.000 -0.622 0.000 1.407 61 I HN 0.200 nan 8.210 nan 0.000 0.497 62 Q N 5.151 124.895 119.800 -0.094 0.000 2.486 62 Q HA 0.387 4.729 4.340 0.002 0.000 0.274 62 Q C -0.530 175.426 176.000 -0.073 0.000 1.076 62 Q CA -1.191 54.579 55.803 -0.056 0.000 0.872 62 Q CB 1.487 30.223 28.738 -0.005 0.000 1.383 62 Q HN 0.483 nan 8.270 nan 0.000 0.478 63 K N 0.635 120.994 120.400 -0.068 0.000 2.524 63 K HA -0.106 4.215 4.320 0.002 0.000 0.279 63 K C -0.593 175.946 176.600 -0.102 0.000 0.993 63 K CA 0.599 56.825 56.287 -0.102 0.000 1.030 63 K CB 0.313 32.769 32.500 -0.073 0.000 0.891 63 K HN 0.691 nan 8.250 nan 0.000 0.488 64 E N -0.369 119.689 120.200 -0.238 0.000 3.801 64 E HA -0.191 4.161 4.350 0.002 0.000 0.319 64 E C -0.673 175.894 176.600 -0.055 0.000 0.784 64 E CA 0.796 57.043 56.400 -0.255 0.000 1.183 64 E CB -1.333 28.404 29.700 0.062 0.000 1.601 64 E HN 0.753 nan 8.360 nan 0.000 0.441 65 S N 0.375 116.037 115.700 -0.063 0.000 2.589 65 S HA 0.253 4.724 4.470 0.002 0.000 0.265 65 S C 0.277 174.968 174.600 0.150 0.000 1.342 65 S CA 0.214 58.477 58.200 0.106 0.000 1.005 65 S CB 1.105 64.338 63.200 0.056 0.000 0.909 65 S HN 0.176 nan 8.310 nan 0.000 0.555 66 T N 2.833 117.554 114.554 0.279 0.000 2.809 66 T HA 0.503 4.854 4.350 0.002 0.000 0.284 66 T C -0.520 174.313 174.700 0.221 0.000 0.992 66 T CA -0.492 61.741 62.100 0.222 0.000 0.957 66 T CB 0.345 69.314 68.868 0.168 0.000 0.942 66 T HN 0.329 nan 8.240 nan 0.000 0.439 67 L N 2.846 124.131 121.223 0.104 0.000 2.334 67 L HA 0.609 4.950 4.340 0.002 0.000 0.272 67 L C -0.201 176.647 176.870 -0.036 0.000 1.020 67 L CA -1.124 53.783 54.840 0.112 0.000 0.812 67 L CB 1.144 43.234 42.059 0.053 0.000 1.264 67 L HN 0.629 nan 8.230 nan 0.000 0.439 68 H N 1.170 120.284 119.070 0.073 0.000 2.472 68 H HA 0.483 5.041 4.556 0.003 0.000 0.338 68 H C -0.901 174.445 175.328 0.029 0.000 1.133 68 H CA -0.513 55.562 56.048 0.045 0.000 1.216 68 H CB 2.082 31.862 29.762 0.030 0.000 1.497 68 H HN 0.260 nan 8.280 nan 0.000 0.500 69 L N 4.253 125.554 121.223 0.130 0.000 2.265 69 L HA 0.425 4.766 4.340 0.002 0.000 0.289 69 L C -1.193 175.724 176.870 0.078 0.000 1.033 69 L CA -0.349 54.537 54.840 0.076 0.000 0.814 69 L CB 0.551 42.636 42.059 0.044 0.000 1.203 69 L HN 0.414 nan 8.230 nan 0.000 0.423 70 V N 5.554 125.502 119.914 0.057 0.000 2.881 70 V HA 0.595 4.717 4.120 0.002 0.000 0.316 70 V C -0.400 175.709 176.094 0.026 0.000 1.070 70 V CA -0.731 61.592 62.300 0.038 0.000 0.976 70 V CB 1.957 33.797 31.823 0.028 0.000 1.038 70 V HN 0.577 nan 8.190 nan 0.000 0.446 71 L N 2.501 123.736 121.223 0.020 0.000 2.370 71 L HA 0.648 4.990 4.340 0.002 0.000 0.266 71 L C -0.150 176.727 176.870 0.011 0.000 1.002 71 L CA -0.310 54.539 54.840 0.015 0.000 0.818 71 L CB 1.751 43.819 42.059 0.014 0.000 1.325 71 L HN 0.550 nan 8.230 nan 0.000 0.418 72 R N 1.258 121.764 120.500 0.010 0.000 2.668 72 R HA 0.670 5.012 4.340 0.002 0.000 0.279 72 R C -0.490 175.814 176.300 0.007 0.000 0.976 72 R CA -0.856 55.249 56.100 0.008 0.000 0.978 72 R CB 0.941 31.246 30.300 0.008 0.000 1.133 72 R HN 0.462 nan 8.270 nan 0.000 0.484 73 L N 0.000 121.227 121.223 0.006 0.000 2.949 73 L HA 0.000 4.341 4.340 0.002 0.000 0.249 73 L CA 0.000 54.843 54.840 0.005 0.000 0.813 73 L CB 0.000 42.062 42.059 0.005 0.000 0.961 73 L HN 0.000 nan 8.230 nan 0.000 0.502