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 1py2_1_A DATA FIRST_RESID 6 DATA SEQUENCE STKKTQLQLE HLLLDLQMIL NGINNYXXPK LTRMLTFKFY MPKKATELKH DATA SEQUENCE LQcLEEELKP LEEVLNLAXX XXFXXRPRDL ISNINVIVLE LKXXETTFMc DATA SEQUENCE EYADETATIV EFLNRWITFC QSIISTL 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.597 174.600 -0.005 0.000 1.055 6 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 6 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 7 T N 2.921 117.470 114.554 -0.007 0.000 2.904 7 T HA 0.042 4.384 4.350 -0.013 0.000 0.267 7 T C 1.547 176.241 174.700 -0.010 0.000 1.059 7 T CA 1.195 63.289 62.100 -0.010 0.000 1.137 7 T CB -0.160 68.701 68.868 -0.011 0.000 0.879 7 T HN 0.420 nan 8.240 nan 0.000 0.467 8 K N 1.098 121.493 120.400 -0.008 0.000 2.155 8 K HA 0.055 4.367 4.320 -0.013 0.000 0.203 8 K C 2.306 178.903 176.600 -0.006 0.000 1.052 8 K CA 0.659 56.941 56.287 -0.008 0.000 0.948 8 K CB -0.024 32.471 32.500 -0.009 0.000 0.728 8 K HN 0.169 nan 8.250 nan 0.000 0.448 9 K N 0.834 121.232 120.400 -0.003 0.000 2.155 9 K HA -0.052 4.260 4.320 -0.013 0.000 0.203 9 K C 1.892 178.496 176.600 0.007 0.000 1.052 9 K CA 1.179 57.467 56.287 0.002 0.000 0.948 9 K CB 0.110 32.611 32.500 0.003 0.000 0.728 9 K HN 0.075 nan 8.250 nan 0.000 0.448 10 T N 0.952 115.507 114.554 0.002 0.000 2.777 10 T HA -0.132 4.210 4.350 -0.013 0.000 0.266 10 T C 1.757 176.458 174.700 0.000 0.000 1.040 10 T CA 0.898 62.999 62.100 0.003 0.000 1.141 10 T CB -0.009 68.856 68.868 -0.005 0.000 0.868 10 T HN 0.277 nan 8.240 nan 0.000 0.444 11 Q N 0.249 120.046 119.800 -0.006 0.000 2.124 11 Q HA -0.007 4.325 4.340 -0.013 0.000 0.202 11 Q C 2.229 178.230 176.000 0.002 0.000 0.977 11 Q CA 1.085 56.882 55.803 -0.009 0.000 0.850 11 Q CB -0.189 28.541 28.738 -0.014 0.000 0.901 11 Q HN 0.486 nan 8.270 nan 0.000 0.429 12 L N -0.098 121.128 121.223 0.006 0.000 2.240 12 L HA -0.131 4.201 4.340 -0.013 0.000 0.211 12 L C 2.412 179.310 176.870 0.046 0.000 1.106 12 L CA 0.614 55.461 54.840 0.012 0.000 0.793 12 L CB -0.079 41.977 42.059 -0.006 0.000 0.927 12 L HN 0.228 nan 8.230 nan 0.000 0.446 13 Q N -0.179 119.651 119.800 0.050 0.000 2.046 13 Q HA -0.175 4.157 4.340 -0.013 0.000 0.200 13 Q C 2.318 178.366 176.000 0.080 0.000 0.975 13 Q CA 1.392 57.243 55.803 0.081 0.000 0.836 13 Q CB -0.018 28.752 28.738 0.053 0.000 0.896 13 Q HN 0.413 nan 8.270 nan 0.000 0.428 14 L N 0.442 121.693 121.223 0.046 0.000 2.083 14 L HA -0.199 4.133 4.340 -0.013 0.000 0.209 14 L C 2.130 179.027 176.870 0.044 0.000 1.083 14 L CA 1.255 56.115 54.840 0.034 0.000 0.752 14 L CB -0.135 41.920 42.059 -0.008 0.000 0.899 14 L HN 0.238 nan 8.230 nan 0.000 0.433 15 E N -1.325 118.904 120.200 0.049 0.000 2.106 15 E HA -0.251 4.091 4.350 -0.013 0.000 0.192 15 E C 1.976 178.645 176.600 0.115 0.000 0.984 15 E CA 0.908 57.342 56.400 0.056 0.000 0.806 15 E CB -0.070 29.650 29.700 0.033 0.000 0.750 15 E HN 0.589 nan 8.360 nan 0.000 0.458 16 H N -0.134 118.939 119.070 0.006 0.000 2.389 16 H HA -0.096 4.451 4.556 -0.014 0.000 0.299 16 H C 2.268 177.605 175.328 0.014 0.000 1.081 16 H CA 0.553 56.607 56.048 0.009 0.000 1.345 16 H CB 0.305 30.071 29.762 0.008 0.000 1.393 16 H HN 0.088 nan 8.280 nan 0.000 0.520 17 L N 0.692 121.939 121.223 0.040 0.000 2.093 17 L HA -0.115 4.218 4.340 -0.013 0.000 0.208 17 L C 2.311 179.187 176.870 0.009 0.000 1.085 17 L CA 1.061 55.885 54.840 -0.028 0.000 0.755 17 L CB -0.646 41.413 42.059 0.001 0.000 0.904 17 L HN 0.285 nan 8.230 nan 0.000 0.435 18 L N -1.070 120.180 121.223 0.045 0.000 2.046 18 L HA -0.199 4.133 4.340 -0.013 0.000 0.208 18 L C 2.334 179.230 176.870 0.045 0.000 1.077 18 L CA 1.771 56.639 54.840 0.048 0.000 0.747 18 L CB -0.543 41.542 42.059 0.042 0.000 0.896 18 L HN 0.293 nan 8.230 nan 0.000 0.432 19 L N -0.790 120.470 121.223 0.062 0.000 2.046 19 L HA -0.220 4.112 4.340 -0.013 0.000 0.208 19 L C 2.112 179.015 176.870 0.055 0.000 1.077 19 L CA 1.533 56.416 54.840 0.070 0.000 0.747 19 L CB -0.498 41.632 42.059 0.119 0.000 0.896 19 L HN 0.310 nan 8.230 nan 0.000 0.432 20 D N -0.433 119.981 120.400 0.025 0.000 2.117 20 D HA -0.173 4.459 4.640 -0.013 0.000 0.197 20 D C 2.303 178.609 176.300 0.010 0.000 0.987 20 D CA 1.245 55.246 54.000 0.002 0.000 0.829 20 D CB -0.171 40.582 40.800 -0.079 0.000 0.961 20 D HN 0.272 nan 8.370 nan 0.000 0.460 21 L N 0.158 121.381 121.223 -0.000 0.000 2.093 21 L HA -0.151 4.181 4.340 -0.013 0.000 0.208 21 L C 2.492 179.368 176.870 0.010 0.000 1.085 21 L CA 0.978 55.817 54.840 -0.002 0.000 0.755 21 L CB -0.291 41.770 42.059 0.004 0.000 0.904 21 L HN 0.000 nan 8.230 nan 0.000 0.435 22 Q N -0.603 119.211 119.800 0.024 0.000 2.167 22 Q HA -0.173 4.159 4.340 -0.013 0.000 0.202 22 Q C 2.324 178.345 176.000 0.036 0.000 0.970 22 Q CA 1.415 57.234 55.803 0.026 0.000 0.855 22 Q CB 0.023 28.779 28.738 0.030 0.000 0.911 22 Q HN 0.439 nan 8.270 nan 0.000 0.438 23 M N -0.580 119.054 119.600 0.056 0.000 2.175 23 M HA -0.138 4.334 4.480 -0.013 0.000 0.264 23 M C 1.684 178.069 176.300 0.142 0.000 1.063 23 M CA 1.219 56.580 55.300 0.100 0.000 1.119 23 M CB 0.088 32.760 32.600 0.121 0.000 1.377 23 M HN 0.220 nan 8.290 nan 0.000 0.415 24 I N -0.631 119.972 120.570 0.054 0.000 2.233 24 I HA -0.267 3.896 4.170 -0.013 0.000 0.243 24 I C 2.225 178.277 176.117 -0.108 0.000 1.093 24 I CA 0.815 62.048 61.300 -0.111 0.000 1.380 24 I CB -0.347 37.543 38.000 -0.183 0.000 1.067 24 I HN 0.224 nan 8.210 nan 0.000 0.413 25 L N 1.156 122.352 121.223 -0.046 0.000 2.083 25 L HA -0.223 4.109 4.340 -0.013 0.000 0.209 25 L C 2.106 178.959 176.870 -0.028 0.000 1.083 25 L CA 1.920 56.741 54.840 -0.033 0.000 0.752 25 L CB -0.740 41.312 42.059 -0.010 0.000 0.899 25 L HN 0.254 nan 8.230 nan 0.000 0.433 26 N N -0.695 118.002 118.700 -0.005 0.000 2.120 26 N HA -0.130 4.602 4.740 -0.013 0.000 0.188 26 N C 1.849 177.336 175.510 -0.038 0.000 1.024 26 N CA 1.471 54.517 53.050 -0.008 0.000 0.852 26 N CB -0.433 38.063 38.487 0.016 0.000 1.003 26 N HN 0.393 nan 8.380 nan 0.000 0.424 27 G N 0.069 108.871 108.800 0.003 0.000 2.448 27 G HA2 -0.086 3.866 3.960 -0.013 0.000 0.218 27 G HA3 -0.086 3.866 3.960 -0.013 0.000 0.218 27 G C 1.506 176.160 174.900 -0.410 0.000 1.135 27 G CA 0.340 45.416 45.100 -0.040 0.000 0.784 27 G HN 0.333 nan 8.290 nan 0.000 0.543 28 I N 1.074 121.494 120.570 -0.251 0.000 2.315 28 I HA -0.127 4.035 4.170 -0.013 0.000 0.248 28 I C 2.007 178.043 176.117 -0.136 0.000 1.117 28 I CA 0.693 61.889 61.300 -0.172 0.000 1.404 28 I CB -0.123 37.869 38.000 -0.012 0.000 1.071 28 I HN 0.098 nan 8.210 nan 0.000 0.419 29 N N 0.674 119.307 118.700 -0.111 0.000 2.459 29 N HA -0.137 4.595 4.740 -0.013 0.000 0.181 29 N C 1.336 176.802 175.510 -0.074 0.000 1.046 29 N CA 0.740 53.759 53.050 -0.051 0.000 0.904 29 N CB -0.503 37.967 38.487 -0.028 0.000 0.964 29 N HN 0.448 nan 8.380 nan 0.000 0.444 30 N N -0.131 118.455 118.700 -0.189 0.000 2.467 30 N HA -0.047 4.685 4.740 -0.013 0.000 0.184 30 N C -0.270 175.191 175.510 -0.080 0.000 1.106 30 N CA 0.026 52.986 53.050 -0.150 0.000 0.892 30 N CB 0.252 38.634 38.487 -0.176 0.000 0.969 30 N HN 0.055 nan 8.380 nan 0.000 0.454 35 K N 0.180 120.589 120.400 0.014 0.000 2.103 35 K HA 0.011 4.323 4.320 -0.013 0.000 0.204 35 K C 1.842 178.438 176.600 -0.006 0.000 1.052 35 K CA 1.079 57.344 56.287 -0.037 0.000 0.945 35 K CB -0.126 32.304 32.500 -0.116 0.000 0.722 35 K HN 0.050 nan 8.250 nan 0.000 0.443 36 L N 1.320 122.590 121.223 0.078 0.000 2.131 36 L HA -0.115 4.218 4.340 -0.013 0.000 0.210 36 L C 1.827 178.743 176.870 0.077 0.000 1.092 36 L CA 1.896 56.809 54.840 0.121 0.000 0.759 36 L CB -0.713 41.435 42.059 0.147 0.000 0.903 36 L HN 0.094 nan 8.230 nan 0.000 0.435 37 T N -0.755 113.832 114.554 0.054 0.000 2.821 37 T HA -0.119 4.223 4.350 -0.013 0.000 0.267 37 T C 2.040 176.762 174.700 0.036 0.000 1.046 37 T CA 1.075 63.201 62.100 0.043 0.000 1.139 37 T CB -0.198 68.689 68.868 0.032 0.000 0.871 37 T HN 0.309 nan 8.240 nan 0.000 0.454 38 R N 0.308 120.822 120.500 0.025 0.000 2.115 38 R HA 0.195 4.527 4.340 -0.013 0.000 0.226 38 R C 2.352 178.675 176.300 0.038 0.000 1.100 38 R CA 0.679 56.790 56.100 0.019 0.000 0.980 38 R CB -0.280 30.017 30.300 -0.003 0.000 0.875 38 R HN 0.384 nan 8.270 nan 0.000 0.445 39 M N 0.572 120.198 119.600 0.043 0.000 2.476 39 M HA -0.059 4.413 4.480 -0.013 0.000 0.262 39 M C 1.445 177.817 176.300 0.121 0.000 1.079 39 M CA 1.093 56.434 55.300 0.069 0.000 1.104 39 M CB 0.227 32.863 32.600 0.059 0.000 1.409 39 M HN 0.087 nan 8.290 nan 0.000 0.467 40 L N -0.746 120.538 121.223 0.102 0.000 2.478 40 L HA -0.068 4.264 4.340 -0.013 0.000 0.223 40 L C 2.361 179.289 176.870 0.096 0.000 1.140 40 L CA 1.004 55.910 54.840 0.110 0.000 0.842 40 L CB -0.753 41.354 42.059 0.081 0.000 0.953 40 L HN 0.384 nan 8.230 nan 0.000 0.452 41 T N -2.791 111.809 114.554 0.077 0.000 2.951 41 T HA -0.142 4.200 4.350 -0.013 0.000 0.268 41 T C 0.647 175.348 174.700 0.001 0.000 1.073 41 T CA 0.087 62.203 62.100 0.026 0.000 1.134 41 T CB -0.440 68.432 68.868 0.006 0.000 0.884 41 T HN 0.008 nan 8.240 nan 0.000 0.479 42 F N 3.273 123.175 119.950 -0.081 0.000 2.541 42 F HA 0.340 4.859 4.527 -0.014 0.000 0.378 42 F C 0.451 176.122 175.800 -0.215 0.000 1.068 42 F CA -0.546 57.347 58.000 -0.179 0.000 1.199 42 F CB 0.406 39.310 39.000 -0.161 0.000 1.091 42 F HN -0.133 nan 8.300 nan 0.000 0.555 43 K N 6.685 126.854 120.400 -0.385 0.000 2.164 43 K HA 0.423 4.735 4.320 -0.013 0.000 0.258 43 K C -1.297 174.996 176.600 -0.511 0.000 0.951 43 K CA -0.569 55.545 56.287 -0.289 0.000 0.844 43 K CB 1.912 34.221 32.500 -0.319 0.000 1.099 43 K HN 0.420 nan 8.250 nan 0.000 0.435 44 F N 0.780 120.631 119.950 -0.164 0.000 2.546 44 F HA 0.328 4.848 4.527 -0.011 0.000 0.320 44 F C -0.032 175.668 175.800 -0.167 0.000 1.076 44 F CA -0.970 56.911 58.000 -0.198 0.000 0.928 44 F CB 1.095 39.931 39.000 -0.272 0.000 1.189 44 F HN 0.319 nan 8.300 nan 0.000 0.465 45 Y N 3.133 123.508 120.300 0.125 0.000 2.319 45 Y HA 0.411 4.952 4.550 -0.014 0.000 0.328 45 Y C 0.250 176.352 175.900 0.337 0.000 1.133 45 Y CA -0.447 57.660 58.100 0.010 0.000 1.265 45 Y CB 0.690 38.814 38.460 -0.560 0.000 1.218 45 Y HN 0.236 nan 8.280 nan 0.000 0.508 46 M N 5.015 124.942 119.600 0.544 0.000 2.598 46 M HA 0.423 4.895 4.480 -0.013 0.000 0.317 46 M C -2.675 173.888 176.300 0.437 0.000 1.179 46 M CA -2.300 53.276 55.300 0.460 0.000 0.936 46 M CB 1.829 34.575 32.600 0.242 0.000 1.713 46 M HN 0.291 nan 8.290 nan 0.000 0.460 47 P HA 0.248 nan 4.420 nan 0.000 0.274 47 P C 0.207 177.481 177.300 -0.044 0.000 1.231 47 P CA -0.287 62.816 63.100 0.005 0.000 0.790 47 P CB 0.988 32.584 31.700 -0.173 0.000 0.951 48 K N 1.388 121.752 120.400 -0.060 0.000 2.025 48 K HA -0.086 4.226 4.320 -0.013 0.000 0.207 48 K C 0.700 177.235 176.600 -0.108 0.000 1.049 48 K CA 1.470 57.725 56.287 -0.054 0.000 0.933 48 K CB 0.015 32.492 32.500 -0.037 0.000 0.714 48 K HN 0.517 nan 8.250 nan 0.000 0.438 49 K N -0.544 119.743 120.400 -0.189 0.000 2.589 49 K HA 0.370 4.683 4.320 -0.013 0.000 0.253 49 K C -1.937 174.424 176.600 -0.399 0.000 0.974 49 K CA -0.492 55.663 56.287 -0.220 0.000 0.835 49 K CB 2.048 34.465 32.500 -0.139 0.000 1.272 49 K HN -0.068 nan 8.250 nan 0.000 0.444 50 A N 2.991 125.623 122.820 -0.313 0.000 2.280 50 A HA 0.444 4.756 4.320 -0.013 0.000 0.320 50 A C 0.537 178.226 177.584 0.174 0.000 1.366 50 A CA -0.267 51.630 52.037 -0.233 0.000 0.938 50 A CB 0.482 19.210 19.000 -0.454 0.000 1.157 50 A HN 0.914 nan 8.150 nan 0.000 0.536 51 T N -0.288 114.482 114.554 0.360 0.000 3.115 51 T HA 0.247 4.589 4.350 -0.013 0.000 0.256 51 T C 0.500 175.410 174.700 0.349 0.000 0.970 51 T CA 0.206 62.495 62.100 0.316 0.000 1.010 51 T CB -0.098 68.876 68.868 0.178 0.000 1.151 51 T HN 0.582 nan 8.240 nan 0.000 0.479 52 E N 0.514 120.949 120.200 0.392 0.000 2.239 52 E HA 0.563 4.905 4.350 -0.013 0.000 0.261 52 E C 0.244 176.928 176.600 0.141 0.000 1.016 52 E CA -0.623 55.818 56.400 0.068 0.000 0.882 52 E CB 1.909 31.474 29.700 -0.224 0.000 1.190 52 E HN -0.008 nan 8.360 nan 0.000 0.415 53 L N 1.165 122.423 121.223 0.058 0.000 2.275 53 L HA -0.150 4.182 4.340 -0.013 0.000 0.215 53 L C 2.020 178.889 176.870 -0.002 0.000 1.119 53 L CA 1.288 56.214 54.840 0.143 0.000 0.790 53 L CB -0.161 41.927 42.059 0.049 0.000 0.919 53 L HN 0.423 nan 8.230 nan 0.000 0.443 54 K N -0.951 119.290 120.400 -0.266 0.000 2.283 54 K HA -0.138 4.174 4.320 -0.013 0.000 0.202 54 K C 1.510 177.913 176.600 -0.329 0.000 1.048 54 K CA 1.047 57.096 56.287 -0.396 0.000 0.948 54 K CB -0.201 31.855 32.500 -0.740 0.000 0.742 54 K HN 0.529 nan 8.250 nan 0.000 0.458 55 H N 0.135 119.136 119.070 -0.114 0.000 2.556 55 H HA 0.047 4.591 4.556 -0.020 0.000 0.268 55 H C 1.491 176.837 175.328 0.031 0.000 0.996 55 H CA -0.009 56.023 56.048 -0.027 0.000 1.157 55 H CB 0.029 29.764 29.762 -0.047 0.000 1.355 55 H HN 0.023 nan 8.280 nan 0.000 0.597 56 L N 0.602 121.854 121.223 0.048 0.000 2.549 56 L HA -0.141 4.191 4.340 -0.013 0.000 0.229 56 L C 2.238 179.056 176.870 -0.087 0.000 1.158 56 L CA 0.555 55.330 54.840 -0.108 0.000 0.842 56 L CB -0.095 41.938 42.059 -0.044 0.000 0.952 56 L HN 0.425 nan 8.230 nan 0.000 0.452 57 Q N -0.971 118.855 119.800 0.044 0.000 2.224 57 Q HA -0.193 4.139 4.340 -0.013 0.000 0.203 57 Q C 2.337 178.399 176.000 0.103 0.000 0.970 57 Q CA 1.254 57.102 55.803 0.076 0.000 0.865 57 Q CB -0.106 28.716 28.738 0.140 0.000 0.922 57 Q HN 0.594 nan 8.270 nan 0.000 0.445 58 c N -0.089 118.603 118.600 0.153 0.000 2.450 58 c HA -0.109 4.453 4.570 -0.013 0.000 0.279 58 c C 2.627 176.923 174.090 0.343 0.000 1.335 58 c CA 0.300 56.804 56.329 0.291 0.000 1.749 58 c CB -0.914 41.826 42.510 0.383 0.000 1.963 58 c HN 0.455 nan 8.230 nan 0.000 0.501 59 L N 1.297 122.450 121.223 -0.118 0.000 2.072 59 L HA -0.019 4.313 4.340 -0.013 0.000 0.205 59 L C 2.405 179.200 176.870 -0.124 0.000 1.079 59 L CA 1.984 56.539 54.840 -0.475 0.000 0.752 59 L CB -1.005 40.160 42.059 -1.490 0.000 0.906 59 L HN 0.362 nan 8.230 nan 0.000 0.436 60 E N -0.420 119.722 120.200 -0.097 0.000 2.085 60 E HA -0.296 4.046 4.350 -0.013 0.000 0.194 60 E C 2.002 178.643 176.600 0.068 0.000 0.994 60 E CA 1.590 57.980 56.400 -0.016 0.000 0.801 60 E CB -0.044 29.651 29.700 -0.008 0.000 0.743 60 E HN 0.620 nan 8.360 nan 0.000 0.453 61 E N -0.234 120.047 120.200 0.136 0.000 2.268 61 E HA -0.126 4.216 4.350 -0.013 0.000 0.195 61 E C 1.105 177.826 176.600 0.202 0.000 0.995 61 E CA 0.715 57.224 56.400 0.183 0.000 0.836 61 E CB 0.274 30.139 29.700 0.275 0.000 0.763 61 E HN 0.162 nan 8.360 nan 0.000 0.491 62 E N -0.212 120.137 120.200 0.248 0.000 2.465 62 E HA 0.054 4.396 4.350 -0.013 0.000 0.195 62 E C 1.398 178.120 176.600 0.204 0.000 1.028 62 E CA -0.022 56.540 56.400 0.271 0.000 0.899 62 E CB 0.471 30.426 29.700 0.425 0.000 1.032 62 E HN 0.340 nan 8.360 nan 0.000 0.468 63 L N 0.163 121.470 121.223 0.139 0.000 2.179 63 L HA -0.079 4.253 4.340 -0.013 0.000 0.208 63 L C 2.294 179.212 176.870 0.080 0.000 1.096 63 L CA 0.722 55.618 54.840 0.092 0.000 0.779 63 L CB -0.088 41.998 42.059 0.044 0.000 0.922 63 L HN -0.086 nan 8.230 nan 0.000 0.443 64 K N 0.416 120.864 120.400 0.080 0.000 2.025 64 K HA -0.082 4.230 4.320 -0.013 0.000 0.207 64 K C -0.381 176.266 176.600 0.078 0.000 1.049 64 K CA 1.321 57.648 56.287 0.066 0.000 0.933 64 K CB -1.442 31.093 32.500 0.058 0.000 0.714 64 K HN 0.153 nan 8.250 nan 0.000 0.438 65 P HA -0.131 nan 4.420 nan 0.000 0.218 65 P C 1.311 178.674 177.300 0.105 0.000 1.148 65 P CA 0.735 63.915 63.100 0.134 0.000 0.822 65 P CB 0.084 31.831 31.700 0.077 0.000 0.784 66 L N 0.233 121.579 121.223 0.204 0.000 2.093 66 L HA -0.094 4.238 4.340 -0.013 0.000 0.208 66 L C 2.199 179.054 176.870 -0.024 0.000 1.085 66 L CA 1.887 56.797 54.840 0.117 0.000 0.755 66 L CB -1.267 40.829 42.059 0.061 0.000 0.904 66 L HN -0.078 nan 8.230 nan 0.000 0.435 67 E N -0.663 119.537 120.200 -0.001 0.000 2.110 67 E HA -0.249 4.093 4.350 -0.013 0.000 0.193 67 E C 1.987 178.561 176.600 -0.043 0.000 0.988 67 E CA 1.270 57.663 56.400 -0.011 0.000 0.804 67 E CB 0.012 29.722 29.700 0.018 0.000 0.745 67 E HN 0.635 nan 8.360 nan 0.000 0.458 68 E N -0.180 119.986 120.200 -0.056 0.000 2.031 68 E HA -0.171 4.171 4.350 -0.013 0.000 0.193 68 E C 2.124 178.601 176.600 -0.205 0.000 0.994 68 E CA 1.176 57.544 56.400 -0.053 0.000 0.800 68 E CB -0.024 29.745 29.700 0.115 0.000 0.752 68 E HN 0.124 nan 8.360 nan 0.000 0.447 69 V N 1.049 120.608 119.914 -0.591 0.000 2.490 69 V HA -0.201 3.911 4.120 -0.013 0.000 0.250 69 V C 1.961 177.884 176.094 -0.284 0.000 1.061 69 V CA 1.364 63.241 62.300 -0.705 0.000 1.064 69 V CB -0.161 30.957 31.823 -1.175 0.000 0.670 69 V HN 0.258 nan 8.190 nan 0.000 0.461 70 L N -0.242 120.864 121.223 -0.195 0.000 2.156 70 L HA -0.101 4.231 4.340 -0.013 0.000 0.208 70 L C 2.190 179.063 176.870 0.004 0.000 1.095 70 L CA 1.794 56.579 54.840 -0.092 0.000 0.770 70 L CB -0.572 41.438 42.059 -0.081 0.000 0.914 70 L HN 0.384 nan 8.230 nan 0.000 0.439 71 N N -0.197 118.494 118.700 -0.015 0.000 2.216 71 N HA -0.089 4.643 4.740 -0.013 0.000 0.183 71 N C 1.770 177.282 175.510 0.005 0.000 1.017 71 N CA 0.768 53.827 53.050 0.014 0.000 0.861 71 N CB 0.030 38.524 38.487 0.012 0.000 0.986 71 N HN 0.191 nan 8.380 nan 0.000 0.428 72 L N -0.139 121.070 121.223 -0.023 0.000 2.395 72 L HA 0.133 4.465 4.340 -0.013 0.000 0.218 72 L C 0.956 177.804 176.870 -0.037 0.000 1.130 72 L CA -0.216 54.613 54.840 -0.017 0.000 0.826 72 L CB -0.233 41.826 42.059 -0.000 0.000 0.941 72 L HN 0.133 nan 8.230 nan 0.000 0.451 82 P HA -0.101 nan 4.420 nan 0.000 0.217 82 P C 1.265 178.615 177.300 0.083 0.000 1.151 82 P CA 0.690 63.876 63.100 0.144 0.000 0.828 82 P CB 0.279 32.056 31.700 0.129 0.000 0.788 83 R N 0.440 120.976 120.500 0.059 0.000 2.096 83 R HA -0.125 4.208 4.340 -0.013 0.000 0.235 83 R C 1.455 177.777 176.300 0.037 0.000 1.127 83 R CA 1.553 57.678 56.100 0.041 0.000 0.968 83 R CB -0.734 29.586 30.300 0.033 0.000 0.861 83 R HN 0.202 nan 8.270 nan 0.000 0.440 84 D N 0.512 120.937 120.400 0.041 0.000 2.149 84 D HA -0.151 4.481 4.640 -0.013 0.000 0.201 84 D C 1.878 178.200 176.300 0.037 0.000 0.972 84 D CA 0.722 54.743 54.000 0.035 0.000 0.835 84 D CB 0.105 40.925 40.800 0.033 0.000 0.966 84 D HN 0.152 nan 8.370 nan 0.000 0.476 85 L N 1.371 122.626 121.223 0.054 0.000 2.027 85 L HA -0.115 4.217 4.340 -0.013 0.000 0.206 85 L C 1.997 178.881 176.870 0.023 0.000 1.074 85 L CA 1.328 56.201 54.840 0.054 0.000 0.745 85 L CB -0.534 41.592 42.059 0.111 0.000 0.898 85 L HN -0.086 nan 8.230 nan 0.000 0.433 86 I N -0.961 119.626 120.570 0.027 0.000 2.394 86 I HA -0.175 3.987 4.170 -0.013 0.000 0.251 86 I C 2.649 178.767 176.117 0.002 0.000 1.136 86 I CA 1.228 62.534 61.300 0.010 0.000 1.425 86 I CB -1.673 36.338 38.000 0.019 0.000 1.079 86 I HN 0.305 nan 8.210 nan 0.000 0.425 87 S N 0.939 116.645 115.700 0.009 0.000 2.382 87 S HA -0.143 4.319 4.470 -0.013 0.000 0.228 87 S C 1.818 176.416 174.600 -0.003 0.000 1.027 87 S CA 1.262 59.466 58.200 0.007 0.000 0.991 87 S CB -0.175 63.033 63.200 0.014 0.000 0.823 87 S HN 0.460 nan 8.310 nan 0.000 0.469 88 N N 0.712 119.405 118.700 -0.011 0.000 2.216 88 N HA 0.022 4.754 4.740 -0.013 0.000 0.183 88 N C 1.738 177.203 175.510 -0.075 0.000 1.017 88 N CA 1.234 54.264 53.050 -0.033 0.000 0.861 88 N CB -0.224 38.240 38.487 -0.039 0.000 0.986 88 N HN 0.423 nan 8.380 nan 0.000 0.428 89 I N 1.382 121.906 120.570 -0.078 0.000 2.252 89 I HA -0.216 3.946 4.170 -0.013 0.000 0.245 89 I C 2.346 178.424 176.117 -0.066 0.000 1.102 89 I CA 0.718 61.962 61.300 -0.092 0.000 1.385 89 I CB -0.332 37.620 38.000 -0.079 0.000 1.064 89 I HN 0.182 nan 8.210 nan 0.000 0.414 90 N N 0.990 119.666 118.700 -0.040 0.000 2.104 90 N HA -0.170 4.562 4.740 -0.013 0.000 0.190 90 N C 1.938 177.436 175.510 -0.020 0.000 1.024 90 N CA 1.579 54.614 53.050 -0.025 0.000 0.853 90 N CB 0.160 38.643 38.487 -0.007 0.000 1.008 90 N HN 0.123 nan 8.380 nan 0.000 0.424 91 V N 1.976 121.881 119.914 -0.015 0.000 2.261 91 V HA -0.215 3.897 4.120 -0.013 0.000 0.246 91 V C 2.535 178.626 176.094 -0.004 0.000 1.047 91 V CA 1.094 63.392 62.300 -0.003 0.000 1.015 91 V CB -0.451 31.377 31.823 0.007 0.000 0.642 91 V HN 0.293 nan 8.190 nan 0.000 0.446 92 I N 0.076 120.637 120.570 -0.015 0.000 2.151 92 I HA -0.216 3.946 4.170 -0.013 0.000 0.243 92 I C 2.502 178.613 176.117 -0.010 0.000 1.080 92 I CA 1.594 62.889 61.300 -0.008 0.000 1.339 92 I CB -1.300 36.677 38.000 -0.038 0.000 1.039 92 I HN 0.153 nan 8.210 nan 0.000 0.409 93 V N 0.948 120.842 119.914 -0.033 0.000 2.287 93 V HA -0.262 3.850 4.120 -0.013 0.000 0.248 93 V C 2.609 178.693 176.094 -0.017 0.000 1.053 93 V CA 1.591 63.868 62.300 -0.039 0.000 1.027 93 V CB -0.566 31.204 31.823 -0.088 0.000 0.646 93 V HN 0.331 nan 8.190 nan 0.000 0.447 94 L N -0.506 120.710 121.223 -0.012 0.000 2.141 94 L HA -0.134 4.198 4.340 -0.013 0.000 0.209 94 L C 2.598 179.472 176.870 0.006 0.000 1.094 94 L CA 1.385 56.225 54.840 -0.000 0.000 0.763 94 L CB -0.609 41.452 42.059 0.003 0.000 0.908 94 L HN 0.383 nan 8.230 nan 0.000 0.437 95 E N 0.112 120.317 120.200 0.008 0.000 2.152 95 E HA -0.139 4.203 4.350 -0.013 0.000 0.192 95 E C 2.354 178.962 176.600 0.014 0.000 0.983 95 E CA 0.878 57.285 56.400 0.012 0.000 0.818 95 E CB 0.006 29.716 29.700 0.017 0.000 0.758 95 E HN 0.509 nan 8.360 nan 0.000 0.467 96 L N 1.192 122.424 121.223 0.016 0.000 2.109 96 L HA -0.117 4.215 4.340 -0.013 0.000 0.207 96 L C 1.464 178.345 176.870 0.019 0.000 1.086 96 L CA 0.905 55.759 54.840 0.023 0.000 0.760 96 L CB -0.099 41.983 42.059 0.039 0.000 0.910 96 L HN 0.047 nan 8.230 nan 0.000 0.437 101 T N 1.759 116.330 114.554 0.028 0.000 2.841 101 T HA 0.373 4.715 4.350 -0.013 0.000 0.285 101 T C -0.536 174.209 174.700 0.074 0.000 0.991 101 T CA -0.557 61.570 62.100 0.044 0.000 0.966 101 T CB 1.831 70.717 68.868 0.030 0.000 0.962 101 T HN -0.103 nan 8.240 nan 0.000 0.438 102 T N 3.011 117.615 114.554 0.084 0.000 2.762 102 T HA 0.492 4.834 4.350 -0.013 0.000 0.303 102 T C -0.795 173.994 174.700 0.148 0.000 0.977 102 T CA -0.503 61.651 62.100 0.091 0.000 0.961 102 T CB -0.293 68.604 68.868 0.048 0.000 0.944 102 T HN 0.475 nan 8.240 nan 0.000 0.481 103 F N 3.748 123.695 119.950 -0.005 0.000 2.460 103 F HA 0.528 5.051 4.527 -0.007 0.000 0.341 103 F C -0.034 175.764 175.800 -0.003 0.000 1.130 103 F CA -1.435 56.562 58.000 -0.005 0.000 0.962 103 F CB 1.401 40.392 39.000 -0.014 0.000 1.171 103 F HN 0.418 nan 8.300 nan 0.000 0.436 104 M N 6.569 125.868 119.600 -0.502 0.000 2.251 104 M HA 0.122 4.594 4.480 -0.013 0.000 0.346 104 M C -0.497 175.488 176.300 -0.524 0.000 1.499 104 M CA 0.077 55.142 55.300 -0.391 0.000 1.128 104 M CB 0.219 32.630 32.600 -0.315 0.000 1.809 104 M HN 0.707 nan 8.290 nan 0.000 0.464 105 c N 4.847 123.313 118.600 -0.224 0.000 2.605 105 c HA 0.218 4.780 4.570 -0.013 0.000 0.404 105 c C 0.204 174.109 174.090 -0.308 0.000 1.284 105 c CA -0.275 55.950 56.329 -0.174 0.000 2.199 105 c CB 0.033 42.425 42.510 -0.196 0.000 2.647 105 c HN 0.726 nan 8.230 nan 0.000 0.604 106 E N 2.575 122.629 120.200 -0.242 0.000 2.133 106 E HA 0.352 4.694 4.350 -0.013 0.000 0.274 106 E C -1.512 174.948 176.600 -0.232 0.000 0.930 106 E CA -0.196 56.087 56.400 -0.195 0.000 0.770 106 E CB 1.125 30.779 29.700 -0.077 0.000 1.104 106 E HN 0.583 nan 8.360 nan 0.000 0.403 107 Y N 1.046 121.352 120.300 0.010 0.000 2.334 107 Y HA 0.427 4.970 4.550 -0.012 0.000 0.328 107 Y C 0.654 176.580 175.900 0.043 0.000 1.130 107 Y CA -0.794 57.329 58.100 0.039 0.000 1.163 107 Y CB 1.280 39.737 38.460 -0.005 0.000 1.207 107 Y HN 0.548 nan 8.280 nan 0.000 0.471 108 A N 1.778 124.750 122.820 0.253 0.000 2.366 108 A HA 0.102 4.414 4.320 -0.013 0.000 0.249 108 A C 0.841 178.526 177.584 0.168 0.000 1.084 108 A CA -0.087 52.043 52.037 0.156 0.000 0.794 108 A CB 0.081 19.151 19.000 0.117 0.000 1.034 108 A HN 0.937 nan 8.150 nan 0.000 0.491 109 D N -0.384 120.083 120.400 0.111 0.000 2.178 109 D HA -0.047 4.586 4.640 -0.013 0.000 0.202 109 D C 0.516 176.878 176.300 0.102 0.000 0.974 109 D CA 1.226 55.285 54.000 0.099 0.000 0.841 109 D CB 0.273 41.111 40.800 0.062 0.000 0.953 109 D HN 0.609 nan 8.370 nan 0.000 0.478 110 E N 0.303 120.558 120.200 0.092 0.000 2.216 110 E HA 0.181 4.523 4.350 -0.013 0.000 0.279 110 E C -0.406 176.246 176.600 0.086 0.000 0.997 110 E CA -0.331 56.111 56.400 0.071 0.000 0.817 110 E CB 1.248 30.978 29.700 0.050 0.000 1.096 110 E HN 0.136 nan 8.360 nan 0.000 0.393 111 T N -0.035 114.542 114.554 0.038 0.000 2.874 111 T HA 0.738 5.080 4.350 -0.013 0.000 0.281 111 T C -0.044 174.683 174.700 0.046 0.000 0.994 111 T CA -0.881 61.220 62.100 0.001 0.000 1.015 111 T CB 1.717 70.484 68.868 -0.168 0.000 1.028 111 T HN 0.428 nan 8.240 nan 0.000 0.523 112 A N 1.165 124.049 122.820 0.105 0.000 2.479 112 A HA 0.832 5.145 4.320 -0.013 0.000 0.296 112 A C 0.501 178.224 177.584 0.231 0.000 1.121 112 A CA -0.816 51.314 52.037 0.156 0.000 0.743 112 A CB 1.014 20.125 19.000 0.185 0.000 1.323 112 A HN 1.179 nan 8.150 nan 0.000 0.415 113 T N -1.157 113.521 114.554 0.206 0.000 2.754 113 T HA 0.338 4.681 4.350 -0.013 0.000 0.286 113 T C 1.263 176.148 174.700 0.310 0.000 0.997 113 T CA 0.406 62.656 62.100 0.250 0.000 0.982 113 T CB 0.282 69.244 68.868 0.157 0.000 1.027 113 T HN 0.967 nan 8.240 nan 0.000 0.529 114 I N 0.625 121.375 120.570 0.300 0.000 2.286 114 I HA -0.121 4.041 4.170 -0.013 0.000 0.248 114 I C 2.147 178.324 176.117 0.099 0.000 1.115 114 I CA 1.409 62.795 61.300 0.144 0.000 1.392 114 I CB -0.373 37.714 38.000 0.146 0.000 1.065 114 I HN 0.587 nan 8.210 nan 0.000 0.418 115 V N 0.320 120.296 119.914 0.104 0.000 2.358 115 V HA -0.259 3.853 4.120 -0.013 0.000 0.246 115 V C 2.469 178.603 176.094 0.067 0.000 1.047 115 V CA 2.204 64.547 62.300 0.070 0.000 1.035 115 V CB -0.855 31.006 31.823 0.062 0.000 0.658 115 V HN 0.493 nan 8.190 nan 0.000 0.452 116 E N -0.690 119.565 120.200 0.093 0.000 2.152 116 E HA -0.184 4.158 4.350 -0.013 0.000 0.192 116 E C 1.998 178.644 176.600 0.077 0.000 0.983 116 E CA 0.957 57.401 56.400 0.074 0.000 0.818 116 E CB -0.085 29.666 29.700 0.085 0.000 0.758 116 E HN 0.597 nan 8.360 nan 0.000 0.467 117 F N 0.900 120.829 119.950 -0.036 0.000 2.113 117 F HA -0.151 4.372 4.527 -0.008 0.000 0.297 117 F C 1.735 177.549 175.800 0.023 0.000 1.103 117 F CA 1.281 59.247 58.000 -0.057 0.000 1.248 117 F CB -0.117 38.691 39.000 -0.321 0.000 0.999 117 F HN -0.039 nan 8.300 nan 0.000 0.475 118 L N 0.133 121.343 121.223 -0.021 0.000 2.027 118 L HA -0.211 4.121 4.340 -0.013 0.000 0.206 118 L C 2.098 178.940 176.870 -0.047 0.000 1.074 118 L CA 1.852 56.654 54.840 -0.062 0.000 0.745 118 L CB -0.938 41.124 42.059 0.006 0.000 0.898 118 L HN 0.131 nan 8.230 nan 0.000 0.433 119 N N -0.474 118.206 118.700 -0.033 0.000 2.149 119 N HA -0.222 4.510 4.740 -0.013 0.000 0.188 119 N C 1.897 177.371 175.510 -0.060 0.000 1.019 119 N CA 0.900 53.933 53.050 -0.028 0.000 0.857 119 N CB -0.048 38.429 38.487 -0.016 0.000 0.997 119 N HN 0.091 nan 8.380 nan 0.000 0.426 120 R N -0.292 120.122 120.500 -0.142 0.000 2.092 120 R HA -0.050 4.283 4.340 -0.013 0.000 0.231 120 R C 1.346 177.476 176.300 -0.284 0.000 1.119 120 R CA 1.407 57.352 56.100 -0.258 0.000 0.970 120 R CB -0.394 29.665 30.300 -0.402 0.000 0.864 120 R HN 0.385 nan 8.270 nan 0.000 0.440 121 W N -0.522 120.669 121.300 -0.181 0.000 2.476 121 W HA 0.137 4.789 4.660 -0.013 0.000 0.281 121 W C 1.753 178.287 176.519 0.025 0.000 1.230 121 W CA 0.086 57.361 57.345 -0.116 0.000 1.287 121 W CB -0.005 29.256 29.460 -0.332 0.000 1.108 121 W HN 0.039 nan 8.180 nan 0.000 0.567 122 I N -0.041 120.630 120.570 0.168 0.000 2.179 122 I HA -0.312 3.850 4.170 -0.013 0.000 0.242 122 I C 2.274 178.443 176.117 0.088 0.000 1.088 122 I CA 1.564 62.929 61.300 0.107 0.000 1.357 122 I CB -0.790 37.239 38.000 0.048 0.000 1.051 122 I HN -0.132 nan 8.210 nan 0.000 0.409 123 T N 0.838 115.427 114.554 0.058 0.000 2.788 123 T HA -0.209 4.133 4.350 -0.013 0.000 0.268 123 T C 1.666 176.400 174.700 0.056 0.000 1.044 123 T CA 1.427 63.544 62.100 0.029 0.000 1.139 123 T CB -0.471 68.393 68.868 -0.006 0.000 0.867 123 T HN 0.331 nan 8.240 nan 0.000 0.454 124 F N 1.582 121.514 119.950 -0.031 0.000 2.095 124 F HA -0.179 4.346 4.527 -0.005 0.000 0.298 124 F C 2.363 178.202 175.800 0.065 0.000 1.104 124 F CA 0.753 58.759 58.000 0.011 0.000 1.232 124 F CB -0.868 38.160 39.000 0.047 0.000 0.987 124 F HN 0.142 nan 8.300 nan 0.000 0.475 125 C N 0.576 119.861 119.300 -0.026 0.000 2.425 125 C HA -0.178 4.275 4.460 -0.013 0.000 0.277 125 C C 2.679 177.574 174.990 -0.158 0.000 1.280 125 C CA 1.329 60.260 59.018 -0.146 0.000 1.744 125 C CB -1.369 26.411 27.740 0.067 0.000 1.989 125 C HN 0.583 nan 8.230 nan 0.000 0.491 126 Q N -0.253 119.497 119.800 -0.083 0.000 2.291 126 Q HA -0.135 4.197 4.340 -0.013 0.000 0.205 126 Q C 2.392 178.333 176.000 -0.098 0.000 0.970 126 Q CA 1.356 57.118 55.803 -0.068 0.000 0.876 126 Q CB -0.174 28.545 28.738 -0.032 0.000 0.935 126 Q HN 0.652 nan 8.270 nan 0.000 0.455 127 S N 0.026 115.639 115.700 -0.146 0.000 2.395 127 S HA -0.043 4.419 4.470 -0.013 0.000 0.225 127 S C 1.777 176.274 174.600 -0.172 0.000 1.027 127 S CA 0.496 58.612 58.200 -0.140 0.000 0.965 127 S CB 0.115 63.238 63.200 -0.128 0.000 0.812 127 S HN 0.256 nan 8.310 nan 0.000 0.482 128 I N 1.678 122.084 120.570 -0.273 0.000 2.286 128 I HA -0.051 4.111 4.170 -0.013 0.000 0.245 128 I C 2.122 178.157 176.117 -0.138 0.000 1.104 128 I CA 1.058 62.218 61.300 -0.234 0.000 1.397 128 I CB -1.376 36.420 38.000 -0.340 0.000 1.072 128 I HN 0.320 nan 8.210 nan 0.000 0.417 129 I N 0.532 121.028 120.570 -0.122 0.000 2.361 129 I HA -0.260 3.902 4.170 -0.013 0.000 0.251 129 I C 2.672 178.754 176.117 -0.059 0.000 1.133 129 I CA 1.235 62.490 61.300 -0.074 0.000 1.413 129 I CB -0.343 37.623 38.000 -0.058 0.000 1.073 129 I HN 0.150 nan 8.210 nan 0.000 0.424 130 S N 0.007 115.668 115.700 -0.065 0.000 2.461 130 S HA -0.072 4.390 4.470 -0.013 0.000 0.228 130 S C 1.535 176.108 174.600 -0.045 0.000 1.005 130 S CA 1.305 59.476 58.200 -0.049 0.000 0.942 130 S CB -0.352 62.820 63.200 -0.047 0.000 0.776 130 S HN 0.560 nan 8.310 nan 0.000 0.514 131 T N 1.506 116.027 114.554 -0.054 0.000 3.256 131 T HA 0.566 4.908 4.350 -0.013 0.000 0.237 131 T C -0.188 174.488 174.700 -0.039 0.000 0.908 131 T CA -0.639 61.434 62.100 -0.045 0.000 0.966 131 T CB -0.837 68.001 68.868 -0.051 0.000 1.134 131 T HN 0.346 nan 8.240 nan 0.000 0.573 132 L N 0.000 121.202 121.223 -0.034 0.000 2.949 132 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 132 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 132 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 132 L HN 0.000 nan 8.230 nan 0.000 0.502