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 2o2l_1_L DATA FIRST_RESID 1 DATA SEQUENCE APQSITELCS EYHNTQIYTI NDKILSYTES MAGKREMVII TFKSGATFQV DATA SEQUENCE EVPGXXXXDS QKKAIERMKD TLRITYLTET KIDKLCVWNN KTPNSIAAIS DATA SEQUENCE MEK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.007 19.000 0.011 0.000 0.831 2 P HA 0.354 nan 4.420 nan 0.000 0.270 2 P C -0.448 176.854 177.300 0.003 0.000 1.223 2 P CA 0.112 63.215 63.100 0.005 0.000 0.785 2 P CB 0.603 32.312 31.700 0.015 0.000 0.923 3 Q N -0.698 119.101 119.800 -0.002 0.000 2.140 3 Q HA 0.197 4.537 4.340 -0.000 0.000 0.227 3 Q C 0.205 176.201 176.000 -0.007 0.000 0.798 3 Q CA -0.138 55.663 55.803 -0.004 0.000 0.987 3 Q CB 0.682 29.418 28.738 -0.005 0.000 1.161 3 Q HN 0.645 nan 8.270 nan 0.000 0.480 4 S N -1.418 114.277 115.700 -0.009 0.000 2.625 4 S HA 0.389 4.859 4.470 -0.000 0.000 0.271 4 S C 0.331 174.921 174.600 -0.018 0.000 1.161 4 S CA -0.837 57.354 58.200 -0.014 0.000 0.820 4 S CB 0.989 64.179 63.200 -0.016 0.000 1.137 4 S HN 0.159 nan 8.310 nan 0.000 0.470 5 I N 1.084 121.637 120.570 -0.028 0.000 2.286 5 I HA -0.121 4.049 4.170 -0.000 0.000 0.248 5 I C 2.081 178.174 176.117 -0.040 0.000 1.115 5 I CA 1.851 63.126 61.300 -0.042 0.000 1.392 5 I CB -0.309 37.657 38.000 -0.057 0.000 1.065 5 I HN 0.882 nan 8.210 nan 0.000 0.418 6 T N -0.007 114.526 114.554 -0.034 0.000 2.821 6 T HA -0.199 4.150 4.350 -0.000 0.000 0.267 6 T C 1.732 176.420 174.700 -0.020 0.000 1.046 6 T CA 1.529 63.610 62.100 -0.032 0.000 1.139 6 T CB -0.193 68.657 68.868 -0.031 0.000 0.871 6 T HN 0.475 nan 8.240 nan 0.000 0.454 7 E N 0.525 120.716 120.200 -0.014 0.000 2.031 7 E HA -0.125 4.224 4.350 -0.000 0.000 0.193 7 E C 2.198 178.802 176.600 0.006 0.000 0.994 7 E CA 0.885 57.280 56.400 -0.008 0.000 0.800 7 E CB -0.188 29.506 29.700 -0.008 0.000 0.752 7 E HN 0.275 nan 8.360 nan 0.000 0.447 8 L N 1.030 122.265 121.223 0.019 0.000 1.990 8 L HA -0.252 4.088 4.340 -0.000 0.000 0.213 8 L C 2.614 179.561 176.870 0.129 0.000 1.072 8 L CA 2.162 57.044 54.840 0.071 0.000 0.755 8 L CB -0.886 41.200 42.059 0.045 0.000 0.889 8 L HN 0.385 nan 8.230 nan 0.000 0.432 9 C N -0.343 118.983 119.300 0.043 0.000 2.403 9 C HA -0.178 4.281 4.460 -0.000 0.000 0.277 9 C C 3.218 178.255 174.990 0.078 0.000 1.248 9 C CA 1.461 60.495 59.018 0.026 0.000 1.762 9 C CB -1.334 26.376 27.740 -0.051 0.000 2.014 9 C HN 0.843 nan 8.230 nan 0.000 0.486 10 S N -0.340 115.380 115.700 0.033 0.000 2.515 10 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 10 S C 1.301 175.874 174.600 -0.045 0.000 0.987 10 S CA 1.103 59.304 58.200 0.002 0.000 0.936 10 S CB -0.686 62.506 63.200 -0.013 0.000 0.766 10 S HN 0.805 nan 8.310 nan 0.000 0.528 11 E N -0.158 119.999 120.200 -0.072 0.000 2.502 11 E HA 0.130 4.480 4.350 -0.000 0.000 0.194 11 E C -0.866 175.422 176.600 -0.520 0.000 1.062 11 E CA 0.229 56.451 56.400 -0.297 0.000 0.867 11 E CB 0.093 29.549 29.700 -0.407 0.000 0.888 11 E HN 0.667 nan 8.360 nan 0.000 0.510 12 Y N -0.144 120.086 120.300 -0.118 0.000 2.409 12 Y HA 0.237 4.787 4.550 -0.000 0.000 0.343 12 Y C 0.447 176.301 175.900 -0.077 0.000 0.973 12 Y CA -1.230 56.821 58.100 -0.082 0.000 1.064 12 Y CB 1.048 39.531 38.460 0.038 0.000 1.207 12 Y HN -0.009 nan 8.280 nan 0.000 0.452 13 H N 2.853 122.084 119.070 0.268 0.000 2.615 13 H HA 0.116 4.672 4.556 -0.000 0.000 0.363 13 H C 0.310 175.796 175.328 0.264 0.000 1.148 13 H CA 0.296 56.463 56.048 0.199 0.000 1.401 13 H CB 0.695 30.544 29.762 0.144 0.000 1.461 13 H HN 0.755 nan 8.280 nan 0.000 0.588 14 N N -0.401 118.498 118.700 0.331 0.000 2.753 14 N HA -0.180 4.560 4.740 -0.000 0.000 0.251 14 N C 0.182 175.866 175.510 0.290 0.000 1.097 14 N CA 1.257 54.481 53.050 0.290 0.000 0.786 14 N CB -1.456 37.217 38.487 0.309 0.000 1.137 14 N HN 0.753 nan 8.380 nan 0.000 0.566 15 T N -2.359 112.307 114.554 0.187 0.000 2.912 15 T HA 0.590 4.940 4.350 -0.000 0.000 0.280 15 T C -0.062 174.652 174.700 0.024 0.000 0.989 15 T CA -0.574 61.535 62.100 0.014 0.000 0.995 15 T CB 3.010 71.788 68.868 -0.149 0.000 1.077 15 T HN 0.241 nan 8.240 nan 0.000 0.531 16 Q N 0.464 120.255 119.800 -0.015 0.000 2.352 16 Q HA 0.432 4.772 4.340 -0.000 0.000 0.270 16 Q C -1.772 174.210 176.000 -0.030 0.000 1.006 16 Q CA -0.892 54.904 55.803 -0.011 0.000 0.880 16 Q CB 1.747 30.512 28.738 0.046 0.000 1.392 16 Q HN 0.665 nan 8.270 nan 0.000 0.401 17 I N 3.797 124.318 120.570 -0.082 0.000 2.371 17 I HA 0.235 4.405 4.170 -0.000 0.000 0.290 17 I C -0.745 175.302 176.117 -0.117 0.000 1.028 17 I CA -0.098 61.158 61.300 -0.075 0.000 1.345 17 I CB 0.266 38.218 38.000 -0.081 0.000 1.407 17 I HN 0.644 nan 8.210 nan 0.000 0.501 18 Y N 3.699 123.934 120.300 -0.108 0.000 2.335 18 Y HA 0.253 4.803 4.550 -0.000 0.000 0.338 18 Y C 0.712 176.541 175.900 -0.119 0.000 0.977 18 Y CA -0.533 57.519 58.100 -0.080 0.000 1.114 18 Y CB 1.665 40.094 38.460 -0.051 0.000 1.182 18 Y HN 0.418 nan 8.280 nan 0.000 0.463 19 T N 5.516 120.085 114.554 0.025 0.000 2.723 19 T HA 0.171 4.521 4.350 -0.000 0.000 0.297 19 T C 1.155 175.833 174.700 -0.037 0.000 0.925 19 T CA -0.215 61.871 62.100 -0.022 0.000 1.030 19 T CB 0.366 69.215 68.868 -0.031 0.000 0.905 19 T HN 0.447 nan 8.240 nan 0.000 0.502 20 I N 2.546 123.045 120.570 -0.119 0.000 2.385 20 I HA 0.064 4.234 4.170 -0.000 0.000 0.244 20 I C 1.581 177.606 176.117 -0.154 0.000 1.089 20 I CA 0.479 61.626 61.300 -0.254 0.000 1.410 20 I CB -1.340 36.358 38.000 -0.503 0.000 1.117 20 I HN 0.669 nan 8.210 nan 0.000 0.429 21 N N 2.132 120.775 118.700 -0.095 0.000 2.716 21 N HA -0.226 4.514 4.740 -0.000 0.000 0.250 21 N C -0.669 174.830 175.510 -0.019 0.000 1.033 21 N CA 0.849 53.874 53.050 -0.042 0.000 0.727 21 N CB -0.777 37.694 38.487 -0.028 0.000 0.950 21 N HN 0.497 nan 8.380 nan 0.000 0.541 22 D N -1.077 119.316 120.400 -0.012 0.000 2.623 22 D HA 0.281 4.920 4.640 -0.000 0.000 0.241 22 D C -0.834 175.572 176.300 0.176 0.000 1.241 22 D CA -0.589 53.455 54.000 0.073 0.000 0.788 22 D CB 0.918 41.778 40.800 0.101 0.000 1.413 22 D HN 0.327 nan 8.370 nan 0.000 0.429 23 K N 0.965 121.480 120.400 0.192 0.000 2.138 23 K HA 0.470 4.790 4.320 -0.000 0.000 0.251 23 K C 0.145 176.951 176.600 0.343 0.000 1.015 23 K CA -0.581 55.835 56.287 0.215 0.000 0.917 23 K CB 0.853 33.406 32.500 0.087 0.000 1.021 23 K HN 0.367 nan 8.250 nan 0.000 0.485 24 I N 2.263 122.972 120.570 0.232 0.000 2.588 24 I HA -0.097 4.073 4.170 -0.000 0.000 0.283 24 I C 1.222 177.392 176.117 0.088 0.000 1.119 24 I CA -0.332 60.971 61.300 0.005 0.000 1.419 24 I CB 0.794 38.847 38.000 0.088 0.000 1.394 24 I HN 0.649 nan 8.210 nan 0.000 0.562 25 L N 5.719 126.920 121.223 -0.037 0.000 2.102 25 L HA 0.118 4.458 4.340 -0.000 0.000 0.202 25 L C 0.896 177.850 176.870 0.140 0.000 1.076 25 L CA 1.279 56.163 54.840 0.074 0.000 0.761 25 L CB -0.005 42.073 42.059 0.031 0.000 0.921 25 L HN 0.734 nan 8.230 nan 0.000 0.444 26 S N -1.777 113.914 115.700 -0.016 0.000 2.541 26 S HA 0.444 4.913 4.470 -0.000 0.000 0.280 26 S C -1.213 173.245 174.600 -0.236 0.000 1.112 26 S CA -0.590 57.550 58.200 -0.100 0.000 0.925 26 S CB 1.236 64.379 63.200 -0.095 0.000 1.067 26 S HN 0.191 nan 8.310 nan 0.000 0.479 27 Y N 1.892 121.825 120.300 -0.611 0.000 2.341 27 Y HA 0.653 5.203 4.550 -0.000 0.000 0.338 27 Y C -0.827 174.869 175.900 -0.339 0.000 0.965 27 Y CA -0.148 57.632 58.100 -0.533 0.000 1.108 27 Y CB 2.044 40.002 38.460 -0.838 0.000 1.180 27 Y HN 0.839 nan 8.280 nan 0.000 0.458 28 T N 6.555 120.658 114.554 -0.750 0.000 2.881 28 T HA 0.304 4.654 4.350 -0.000 0.000 0.290 28 T C -1.497 172.784 174.700 -0.698 0.000 1.000 28 T CA -0.823 60.948 62.100 -0.549 0.000 0.978 28 T CB 1.398 70.081 68.868 -0.308 0.000 0.997 28 T HN 0.702 nan 8.240 nan 0.000 0.443 29 E N 1.780 121.697 120.200 -0.472 0.000 2.272 29 E HA 0.588 4.937 4.350 -0.000 0.000 0.269 29 E C -1.381 175.131 176.600 -0.146 0.000 0.877 29 E CA -0.617 55.594 56.400 -0.315 0.000 0.755 29 E CB 1.693 31.283 29.700 -0.183 0.000 1.192 29 E HN 0.521 nan 8.360 nan 0.000 0.422 30 S N 3.887 119.523 115.700 -0.107 0.000 2.521 30 S HA 0.380 4.850 4.470 -0.000 0.000 0.295 30 S C 0.177 174.753 174.600 -0.039 0.000 1.098 30 S CA -0.665 57.496 58.200 -0.065 0.000 0.999 30 S CB 0.949 64.109 63.200 -0.067 0.000 1.034 30 S HN 0.666 nan 8.310 nan 0.000 0.483 31 M N 3.533 123.118 119.600 -0.025 0.000 2.346 31 M HA 0.593 5.073 4.480 -0.000 0.000 0.280 31 M C 0.455 176.746 176.300 -0.015 0.000 1.075 31 M CA -0.535 54.756 55.300 -0.015 0.000 0.989 31 M CB 0.221 32.818 32.600 -0.006 0.000 1.447 31 M HN 0.479 nan 8.290 nan 0.000 0.511 32 A N 1.667 124.475 122.820 -0.020 0.000 2.483 32 A HA 0.566 4.885 4.320 -0.000 0.000 0.238 32 A C 0.844 178.418 177.584 -0.016 0.000 1.070 32 A CA 0.109 52.135 52.037 -0.018 0.000 0.770 32 A CB -0.281 18.705 19.000 -0.022 0.000 1.008 32 A HN 0.609 nan 8.150 nan 0.000 0.497 33 G N 0.233 109.025 108.800 -0.013 0.000 2.305 33 G HA2 0.374 4.334 3.960 -0.000 0.000 0.243 33 G HA3 0.374 4.334 3.960 -0.000 0.000 0.243 33 G C 0.555 175.447 174.900 -0.013 0.000 1.288 33 G CA 0.348 45.441 45.100 -0.012 0.000 0.901 33 G HN 0.997 nan 8.290 nan 0.000 0.516 34 K N -0.496 119.896 120.400 -0.013 0.000 3.529 34 K HA -0.154 4.165 4.320 -0.000 0.000 0.313 34 K C 1.179 177.769 176.600 -0.017 0.000 1.316 34 K CA 1.484 57.763 56.287 -0.014 0.000 0.988 34 K CB -0.695 31.797 32.500 -0.014 0.000 1.252 34 K HN 0.557 nan 8.250 nan 0.000 0.438 35 R N 0.650 121.139 120.500 -0.019 0.000 2.776 35 R HA 0.146 4.486 4.340 -0.000 0.000 0.391 35 R C -0.859 175.424 176.300 -0.027 0.000 1.116 35 R CA -0.249 55.837 56.100 -0.024 0.000 1.056 35 R CB 0.586 30.869 30.300 -0.028 0.000 1.369 35 R HN 0.136 nan 8.270 nan 0.000 0.590 36 E N 2.446 122.634 120.200 -0.021 0.000 1.814 36 E HA 0.163 4.513 4.350 -0.000 0.000 0.264 36 E C 0.490 177.078 176.600 -0.020 0.000 1.179 36 E CA 0.147 56.536 56.400 -0.019 0.000 0.972 36 E CB 0.291 29.985 29.700 -0.010 0.000 1.077 36 E HN 0.294 nan 8.360 nan 0.000 0.417 37 M N -1.401 118.178 119.600 -0.035 0.000 2.683 37 M HA 0.674 5.154 4.480 -0.000 0.000 0.274 37 M C -1.276 174.976 176.300 -0.080 0.000 1.272 37 M CA -1.271 54.005 55.300 -0.040 0.000 0.833 37 M CB 1.644 34.222 32.600 -0.036 0.000 1.708 37 M HN -0.091 nan 8.290 nan 0.000 0.463 38 V N 1.914 121.778 119.914 -0.083 0.000 2.604 38 V HA 0.613 4.732 4.120 -0.000 0.000 0.305 38 V C -0.775 175.234 176.094 -0.141 0.000 1.043 38 V CA -0.522 61.675 62.300 -0.172 0.000 0.888 38 V CB 2.094 33.842 31.823 -0.125 0.000 0.995 38 V HN 0.720 nan 8.190 nan 0.000 0.429 39 I N 6.016 126.453 120.570 -0.222 0.000 2.406 39 I HA 0.569 4.739 4.170 -0.000 0.000 0.290 39 I C -0.309 175.689 176.117 -0.198 0.000 0.999 39 I CA -0.488 60.719 61.300 -0.155 0.000 1.124 39 I CB 1.651 39.563 38.000 -0.148 0.000 1.289 39 I HN 0.591 nan 8.210 nan 0.000 0.441 40 I N 1.831 122.340 120.570 -0.102 0.000 2.797 40 I HA 0.766 4.936 4.170 -0.000 0.000 0.307 40 I C -0.500 175.503 176.117 -0.190 0.000 1.033 40 I CA -0.325 60.885 61.300 -0.149 0.000 1.071 40 I CB 2.352 40.289 38.000 -0.105 0.000 1.255 40 I HN 0.336 nan 8.210 nan 0.000 0.445 41 T N 3.136 117.490 114.554 -0.333 0.000 2.903 41 T HA 0.688 5.038 4.350 -0.000 0.000 0.299 41 T C -1.160 173.252 174.700 -0.480 0.000 1.093 41 T CA -0.253 61.677 62.100 -0.282 0.000 1.002 41 T CB 1.314 70.083 68.868 -0.165 0.000 1.127 41 T HN 0.432 nan 8.240 nan 0.000 0.488 42 F N 0.713 120.679 119.950 0.026 0.000 2.631 42 F HA 0.504 5.030 4.527 -0.000 0.000 0.328 42 F C 1.475 177.294 175.800 0.032 0.000 1.067 42 F CA -1.042 56.993 58.000 0.058 0.000 0.969 42 F CB 1.444 40.498 39.000 0.090 0.000 1.332 42 F HN 0.441 nan 8.300 nan 0.000 0.490 43 K N -0.006 120.552 120.400 0.263 0.000 2.209 43 K HA -0.125 4.195 4.320 -0.000 0.000 0.204 43 K C 1.903 178.575 176.600 0.121 0.000 1.048 43 K CA 1.569 57.945 56.287 0.148 0.000 0.940 43 K CB -0.207 32.369 32.500 0.127 0.000 0.729 43 K HN 0.664 nan 8.250 nan 0.000 0.451 44 S N -0.378 115.411 115.700 0.148 0.000 2.440 44 S HA -0.093 4.377 4.470 -0.000 0.000 0.238 44 S C 1.637 176.281 174.600 0.073 0.000 1.010 44 S CA 1.027 59.288 58.200 0.101 0.000 0.972 44 S CB -0.335 62.927 63.200 0.104 0.000 0.774 44 S HN 0.486 nan 8.310 nan 0.000 0.501 45 G N 0.536 109.378 108.800 0.070 0.000 2.179 45 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.220 45 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.220 45 G C 0.159 175.037 174.900 -0.036 0.000 0.990 45 G CA -0.098 45.013 45.100 0.017 0.000 0.646 45 G HN 1.289 nan 8.290 nan 0.000 0.517 46 A N 0.426 123.234 122.820 -0.020 0.000 2.440 46 A HA 0.663 4.983 4.320 -0.000 0.000 0.251 46 A C 0.537 177.910 177.584 -0.350 0.000 1.089 46 A CA 1.288 53.178 52.037 -0.244 0.000 0.779 46 A CB 0.396 19.292 19.000 -0.173 0.000 1.022 46 A HN 0.810 nan 8.150 nan 0.000 0.492 47 T N 2.587 116.755 114.554 -0.644 0.000 2.824 47 T HA 0.661 5.010 4.350 -0.000 0.000 0.282 47 T C -0.978 173.258 174.700 -0.775 0.000 0.993 47 T CA 0.040 61.830 62.100 -0.516 0.000 0.967 47 T CB 0.482 69.184 68.868 -0.277 0.000 0.960 47 T HN 0.378 nan 8.240 nan 0.000 0.441 48 F N 1.495 121.432 119.950 -0.022 0.000 2.603 48 F HA 0.583 5.110 4.527 -0.001 0.000 0.317 48 F C 0.115 175.902 175.800 -0.021 0.000 1.066 48 F CA -1.133 56.859 58.000 -0.013 0.000 0.941 48 F CB 1.987 40.999 39.000 0.020 0.000 1.291 48 F HN 0.489 nan 8.300 nan 0.000 0.472 49 Q N 0.074 120.002 119.800 0.213 0.000 2.387 49 Q HA 0.816 5.156 4.340 -0.000 0.000 0.273 49 Q C -1.884 174.186 176.000 0.117 0.000 1.089 49 Q CA -1.156 54.710 55.803 0.106 0.000 0.824 49 Q CB 2.474 31.251 28.738 0.064 0.000 1.367 49 Q HN 0.411 nan 8.270 nan 0.000 0.443 50 V N 2.378 122.334 119.914 0.071 0.000 2.364 50 V HA 0.180 4.299 4.120 -0.000 0.000 0.272 50 V C -0.019 176.105 176.094 0.050 0.000 1.036 50 V CA -0.505 61.840 62.300 0.075 0.000 0.880 50 V CB 0.501 32.361 31.823 0.062 0.000 0.991 50 V HN 0.872 nan 8.190 nan 0.000 0.460 51 E N 4.167 124.404 120.200 0.061 0.000 2.319 51 E HA 0.546 4.896 4.350 -0.000 0.000 0.268 51 E C -0.559 176.046 176.600 0.009 0.000 1.050 51 E CA -0.923 55.495 56.400 0.030 0.000 0.878 51 E CB 1.432 31.148 29.700 0.027 0.000 1.066 51 E HN 0.308 nan 8.360 nan 0.000 0.406 52 V N 2.798 122.709 119.914 -0.005 0.000 2.752 52 V HA -0.039 4.081 4.120 -0.000 0.000 0.306 52 V C -1.880 174.205 176.094 -0.014 0.000 1.099 52 V CA -0.745 61.549 62.300 -0.010 0.000 1.240 52 V CB -0.533 31.281 31.823 -0.015 0.000 0.887 52 V HN 0.743 nan 8.190 nan 0.000 0.499 53 P HA 0.047 nan 4.420 nan 0.000 0.255 53 P C 0.510 177.795 177.300 -0.025 0.000 1.173 53 P CA 0.792 63.883 63.100 -0.014 0.000 0.780 53 P CB 0.100 31.796 31.700 -0.006 0.000 0.758 60 S N -0.112 115.603 115.700 0.024 0.000 2.399 60 S HA -0.195 4.275 4.470 -0.000 0.000 0.231 60 S C 1.925 176.546 174.600 0.035 0.000 1.022 60 S CA 1.545 59.763 58.200 0.029 0.000 0.983 60 S CB -0.461 62.759 63.200 0.033 0.000 0.803 60 S HN 0.332 nan 8.310 nan 0.000 0.480 61 Q N 0.570 120.392 119.800 0.036 0.000 2.245 61 Q HA 0.085 4.425 4.340 -0.000 0.000 0.201 61 Q C 2.100 178.120 176.000 0.033 0.000 0.955 61 Q CA 0.750 56.578 55.803 0.041 0.000 0.870 61 Q CB -0.023 28.739 28.738 0.041 0.000 0.945 61 Q HN 0.609 nan 8.270 nan 0.000 0.461 62 K N 0.354 120.768 120.400 0.024 0.000 2.097 62 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 62 K C 1.900 178.514 176.600 0.023 0.000 1.050 62 K CA 1.020 57.319 56.287 0.020 0.000 0.938 62 K CB 0.119 32.628 32.500 0.014 0.000 0.718 62 K HN 0.023 nan 8.250 nan 0.000 0.442 63 K N 0.202 120.617 120.400 0.024 0.000 2.097 63 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 63 K C 2.091 178.709 176.600 0.029 0.000 1.050 63 K CA 1.052 57.353 56.287 0.024 0.000 0.938 63 K CB -0.018 32.495 32.500 0.022 0.000 0.718 63 K HN 0.105 nan 8.250 nan 0.000 0.442 64 A N 1.273 124.114 122.820 0.034 0.000 1.898 64 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 64 A C 2.079 179.690 177.584 0.045 0.000 1.181 64 A CA 1.245 53.306 52.037 0.040 0.000 0.620 64 A CB -0.526 18.503 19.000 0.048 0.000 0.819 64 A HN 0.161 nan 8.150 nan 0.000 0.442 65 I N -0.249 120.350 120.570 0.048 0.000 2.226 65 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 65 I C 2.429 178.573 176.117 0.045 0.000 1.100 65 I CA 1.284 62.615 61.300 0.051 0.000 1.374 65 I CB -0.288 37.738 38.000 0.044 0.000 1.057 65 I HN 0.249 nan 8.210 nan 0.000 0.413 66 E N 0.510 120.732 120.200 0.037 0.000 2.077 66 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 66 E C 2.161 178.785 176.600 0.039 0.000 0.989 66 E CA 1.036 57.458 56.400 0.036 0.000 0.800 66 E CB -0.403 29.314 29.700 0.029 0.000 0.746 66 E HN 0.457 nan 8.360 nan 0.000 0.452 67 R N 0.227 120.748 120.500 0.036 0.000 2.075 67 R HA -0.120 4.219 4.340 -0.000 0.000 0.232 67 R C 2.311 178.635 176.300 0.039 0.000 1.126 67 R CA 1.605 57.725 56.100 0.033 0.000 0.963 67 R CB -0.241 30.075 30.300 0.028 0.000 0.858 67 R HN 0.065 nan 8.270 nan 0.000 0.435 68 M N 1.445 121.071 119.600 0.043 0.000 2.108 68 M HA -0.151 4.329 4.480 -0.000 0.000 0.261 68 M C 1.637 177.977 176.300 0.067 0.000 1.066 68 M CA 1.834 57.163 55.300 0.048 0.000 1.107 68 M CB -0.061 32.568 32.600 0.048 0.000 1.356 68 M HN 0.062 nan 8.290 nan 0.000 0.406 69 K N -0.296 120.147 120.400 0.073 0.000 2.057 69 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 69 K C 1.655 178.321 176.600 0.110 0.000 1.050 69 K CA 1.485 57.834 56.287 0.103 0.000 0.935 69 K CB -0.387 32.165 32.500 0.087 0.000 0.715 69 K HN 0.395 nan 8.250 nan 0.000 0.439 70 D N 0.336 120.778 120.400 0.070 0.000 2.104 70 D HA -0.130 4.510 4.640 -0.000 0.000 0.194 70 D C 1.883 178.206 176.300 0.038 0.000 0.994 70 D CA 1.381 55.409 54.000 0.047 0.000 0.830 70 D CB -0.447 40.372 40.800 0.031 0.000 0.959 70 D HN 0.123 nan 8.370 nan 0.000 0.452 71 T N 1.247 115.828 114.554 0.044 0.000 2.746 71 T HA -0.065 4.284 4.350 -0.000 0.000 0.267 71 T C 2.198 176.931 174.700 0.055 0.000 1.039 71 T CA 0.556 62.679 62.100 0.039 0.000 1.142 71 T CB -0.218 68.671 68.868 0.035 0.000 0.866 71 T HN 0.126 nan 8.240 nan 0.000 0.444 72 L N 0.337 121.615 121.223 0.092 0.000 2.093 72 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 72 L C 2.831 179.758 176.870 0.095 0.000 1.085 72 L CA 1.167 56.090 54.840 0.139 0.000 0.755 72 L CB -0.490 41.692 42.059 0.204 0.000 0.904 72 L HN 0.169 nan 8.230 nan 0.000 0.435 73 R N 0.609 121.105 120.500 -0.006 0.000 2.070 73 R HA -0.205 4.135 4.340 -0.000 0.000 0.233 73 R C 2.322 178.528 176.300 -0.157 0.000 1.137 73 R CA 1.768 57.655 56.100 -0.355 0.000 0.945 73 R CB -0.297 29.806 30.300 -0.328 0.000 0.845 73 R HN 0.173 nan 8.270 nan 0.000 0.430 74 I N 0.927 121.458 120.570 -0.066 0.000 2.493 74 I HA -0.184 3.985 4.170 -0.000 0.000 0.254 74 I C 1.603 177.709 176.117 -0.019 0.000 1.160 74 I CA 1.670 62.947 61.300 -0.039 0.000 1.445 74 I CB -0.146 37.841 38.000 -0.023 0.000 1.086 74 I HN 0.199 nan 8.210 nan 0.000 0.433 75 T N -0.496 114.066 114.554 0.013 0.000 2.777 75 T HA -0.213 4.137 4.350 -0.000 0.000 0.266 75 T C 1.698 176.417 174.700 0.031 0.000 1.040 75 T CA 1.792 63.911 62.100 0.033 0.000 1.141 75 T CB -0.556 68.354 68.868 0.070 0.000 0.868 75 T HN 0.477 nan 8.240 nan 0.000 0.444 76 Y N 1.858 122.123 120.300 -0.058 0.000 2.097 76 Y HA -0.106 4.444 4.550 -0.000 0.000 0.282 76 Y C 1.986 177.838 175.900 -0.080 0.000 1.152 76 Y CA 1.264 59.322 58.100 -0.070 0.000 1.136 76 Y CB -0.545 37.840 38.460 -0.124 0.000 0.975 76 Y HN 0.111 nan 8.280 nan 0.000 0.498 77 L N -0.425 120.716 121.223 -0.136 0.000 2.141 77 L HA -0.163 4.176 4.340 -0.000 0.000 0.209 77 L C 2.278 179.033 176.870 -0.191 0.000 1.094 77 L CA 1.797 56.528 54.840 -0.182 0.000 0.763 77 L CB -0.824 41.201 42.059 -0.056 0.000 0.908 77 L HN 0.408 nan 8.230 nan 0.000 0.437 78 T N -4.269 110.204 114.554 -0.136 0.000 3.129 78 T HA 0.037 4.387 4.350 -0.000 0.000 0.251 78 T C 0.605 175.238 174.700 -0.112 0.000 1.117 78 T CA -0.193 61.847 62.100 -0.101 0.000 1.034 78 T CB -0.125 68.709 68.868 -0.057 0.000 0.968 78 T HN 0.377 nan 8.240 nan 0.000 0.526 79 E N 0.904 121.001 120.200 -0.172 0.000 2.389 79 E HA -0.139 4.211 4.350 -0.000 0.000 0.243 79 E C -0.843 175.723 176.600 -0.056 0.000 1.154 79 E CA 0.369 56.684 56.400 -0.143 0.000 0.723 79 E CB -2.230 27.390 29.700 -0.134 0.000 1.261 79 E HN 0.528 nan 8.360 nan 0.000 0.390 80 T N 1.043 115.579 114.554 -0.030 0.000 2.817 80 T HA 0.211 4.561 4.350 -0.000 0.000 0.293 80 T C 0.378 175.101 174.700 0.039 0.000 0.964 80 T CA -0.431 61.671 62.100 0.003 0.000 1.085 80 T CB 1.261 70.132 68.868 0.006 0.000 0.921 80 T HN 0.141 nan 8.240 nan 0.000 0.502 81 K N 3.850 124.271 120.400 0.034 0.000 2.349 81 K HA 0.265 4.585 4.320 -0.000 0.000 0.288 81 K C -0.425 176.204 176.600 0.048 0.000 1.058 81 K CA -0.292 56.025 56.287 0.049 0.000 0.953 81 K CB 0.158 32.674 32.500 0.027 0.000 0.997 81 K HN 0.523 nan 8.250 nan 0.000 0.477 82 I N 4.455 125.069 120.570 0.073 0.000 2.395 82 I HA -0.036 4.134 4.170 -0.000 0.000 0.289 82 I C 1.190 177.298 176.117 -0.015 0.000 1.023 82 I CA -0.212 61.114 61.300 0.042 0.000 1.350 82 I CB 1.245 39.298 38.000 0.089 0.000 1.409 82 I HN 0.848 nan 8.210 nan 0.000 0.507 83 D N 5.778 126.164 120.400 -0.024 0.000 2.121 83 D HA 0.032 4.672 4.640 -0.000 0.000 0.209 83 D C 0.287 176.550 176.300 -0.062 0.000 0.981 83 D CA 1.519 55.496 54.000 -0.038 0.000 0.875 83 D CB 0.489 41.272 40.800 -0.029 0.000 1.016 83 D HN 0.418 nan 8.370 nan 0.000 0.452 84 K N -0.506 119.854 120.400 -0.066 0.000 2.435 84 K HA 0.567 4.887 4.320 -0.000 0.000 0.251 84 K C -0.931 175.600 176.600 -0.114 0.000 0.954 84 K CA -0.706 55.530 56.287 -0.084 0.000 0.820 84 K CB 2.757 35.216 32.500 -0.067 0.000 1.292 84 K HN 0.000 nan 8.250 nan 0.000 0.436 85 L N 1.186 122.316 121.223 -0.155 0.000 2.346 85 L HA 0.460 4.800 4.340 -0.000 0.000 0.276 85 L C -0.784 175.970 176.870 -0.194 0.000 1.006 85 L CA -1.018 53.684 54.840 -0.230 0.000 0.817 85 L CB 1.902 43.690 42.059 -0.452 0.000 1.272 85 L HN 0.679 nan 8.230 nan 0.000 0.421 86 C N 5.117 124.282 119.300 -0.225 0.000 2.285 86 C HA 0.760 5.220 4.460 -0.000 0.000 0.335 86 C C 0.040 174.817 174.990 -0.356 0.000 1.267 86 C CA -0.436 58.432 59.018 -0.250 0.000 1.762 86 C CB 0.007 27.582 27.740 -0.276 0.000 2.365 86 C HN 0.603 nan 8.230 nan 0.000 0.527 87 V N 4.646 124.397 119.914 -0.272 0.000 2.962 87 V HA 0.688 4.808 4.120 -0.000 0.000 0.313 87 V C -0.930 175.064 176.094 -0.167 0.000 1.099 87 V CA -0.843 61.317 62.300 -0.233 0.000 0.971 87 V CB 1.723 33.511 31.823 -0.059 0.000 1.028 87 V HN 0.904 nan 8.190 nan 0.000 0.430 88 W N 4.008 125.338 121.300 0.051 0.000 2.437 88 W HA 0.319 4.978 4.660 -0.000 0.000 0.312 88 W C 0.629 177.214 176.519 0.110 0.000 1.242 88 W CA -0.142 57.244 57.345 0.068 0.000 1.340 88 W CB 0.947 30.430 29.460 0.039 0.000 1.327 88 W HN 1.031 nan 8.180 nan 0.000 0.476 89 N N 1.248 120.132 118.700 0.307 0.000 2.322 89 N HA -0.164 4.576 4.740 -0.000 0.000 0.194 89 N C 0.556 176.183 175.510 0.196 0.000 1.126 89 N CA 0.172 53.369 53.050 0.246 0.000 0.845 89 N CB -0.514 38.103 38.487 0.217 0.000 0.976 89 N HN 0.235 nan 8.380 nan 0.000 0.475 90 N N 0.088 118.913 118.700 0.208 0.000 2.383 90 N HA 0.006 4.746 4.740 -0.000 0.000 0.192 90 N C -0.471 175.100 175.510 0.102 0.000 1.141 90 N CA 0.220 53.351 53.050 0.135 0.000 0.851 90 N CB 0.197 38.753 38.487 0.115 0.000 0.976 90 N HN 0.226 nan 8.380 nan 0.000 0.465 91 K N -0.794 119.683 120.400 0.128 0.000 2.477 91 K HA 0.425 4.745 4.320 -0.000 0.000 0.255 91 K C -1.168 175.486 176.600 0.090 0.000 0.952 91 K CA -0.610 55.734 56.287 0.095 0.000 0.826 91 K CB 2.064 34.625 32.500 0.102 0.000 1.331 91 K HN -0.180 nan 8.250 nan 0.000 0.437 92 T N 3.717 118.304 114.554 0.055 0.000 2.791 92 T HA 0.337 4.687 4.350 -0.000 0.000 0.288 92 T C -2.224 172.488 174.700 0.020 0.000 0.999 92 T CA -1.294 60.826 62.100 0.033 0.000 0.952 92 T CB 1.096 69.975 68.868 0.018 0.000 0.938 92 T HN 0.417 nan 8.240 nan 0.000 0.444 93 P HA 0.268 nan 4.420 nan 0.000 0.274 93 P C -0.322 177.034 177.300 0.092 0.000 1.256 93 P CA -0.733 62.372 63.100 0.008 0.000 0.795 93 P CB 0.605 32.279 31.700 -0.044 0.000 1.038 94 N N -0.327 118.457 118.700 0.140 0.000 2.407 94 N HA 0.044 4.784 4.740 -0.000 0.000 0.250 94 N C 0.163 175.869 175.510 0.326 0.000 1.236 94 N CA 0.390 53.607 53.050 0.279 0.000 0.879 94 N CB -0.153 38.574 38.487 0.399 0.000 1.088 94 N HN 0.295 nan 8.380 nan 0.000 0.450 95 S N 1.469 117.362 115.700 0.321 0.000 2.462 95 S HA 0.463 4.932 4.470 -0.000 0.000 0.294 95 S C 0.067 174.836 174.600 0.281 0.000 1.144 95 S CA -0.840 57.558 58.200 0.330 0.000 1.088 95 S CB 0.176 63.614 63.200 0.398 0.000 1.009 95 S HN 0.352 nan 8.310 nan 0.000 0.484 96 I N 4.713 125.377 120.570 0.158 0.000 2.452 96 I HA 0.196 4.366 4.170 -0.000 0.000 0.287 96 I C 1.130 177.192 176.117 -0.091 0.000 1.079 96 I CA -0.237 61.041 61.300 -0.037 0.000 1.387 96 I CB 1.113 39.090 38.000 -0.038 0.000 1.404 96 I HN 0.856 nan 8.210 nan 0.000 0.522 97 A N 5.557 128.097 122.820 -0.465 0.000 1.993 97 A HA 0.683 5.003 4.320 -0.000 0.000 0.207 97 A C 0.836 178.179 177.584 -0.402 0.000 1.224 97 A CA 0.656 52.233 52.037 -0.767 0.000 0.749 97 A CB 0.298 18.267 19.000 -1.719 0.000 0.884 97 A HN 0.727 nan 8.150 nan 0.000 0.467 98 A N -0.933 121.689 122.820 -0.331 0.000 2.594 98 A HA 0.688 5.007 4.320 -0.000 0.000 0.295 98 A C -1.253 176.235 177.584 -0.160 0.000 1.071 98 A CA -0.283 51.632 52.037 -0.202 0.000 0.685 98 A CB 0.854 19.738 19.000 -0.193 0.000 1.285 98 A HN 0.627 nan 8.150 nan 0.000 0.405 99 I N 1.331 121.841 120.570 -0.100 0.000 2.545 99 I HA 0.697 4.867 4.170 -0.000 0.000 0.292 99 I C -0.250 175.836 176.117 -0.051 0.000 1.040 99 I CA -0.293 60.963 61.300 -0.074 0.000 1.068 99 I CB 2.162 40.141 38.000 -0.034 0.000 1.251 99 I HN 0.875 nan 8.210 nan 0.000 0.424 100 S N 7.100 122.772 115.700 -0.047 0.000 2.542 100 S HA 0.812 5.281 4.470 -0.000 0.000 0.293 100 S C -0.908 173.680 174.600 -0.019 0.000 1.089 100 S CA -0.852 57.329 58.200 -0.032 0.000 0.961 100 S CB 2.022 65.199 63.200 -0.038 0.000 1.062 100 S HN 0.626 nan 8.310 nan 0.000 0.483 101 M N 1.835 121.429 119.600 -0.010 0.000 2.326 101 M HA 0.529 5.009 4.480 -0.000 0.000 0.292 101 M C -1.031 175.266 176.300 -0.005 0.000 1.081 101 M CA -0.226 55.073 55.300 -0.002 0.000 0.919 101 M CB 2.588 35.192 32.600 0.007 0.000 1.634 101 M HN 0.883 nan 8.290 nan 0.000 0.451 102 E N 3.665 123.863 120.200 -0.004 0.000 2.263 102 E HA 0.574 4.924 4.350 -0.000 0.000 0.268 102 E C -1.654 174.944 176.600 -0.003 0.000 0.884 102 E CA -0.564 55.833 56.400 -0.006 0.000 0.766 102 E CB 2.032 31.726 29.700 -0.009 0.000 1.196 102 E HN 0.701 nan 8.360 nan 0.000 0.416 103 K N 0.000 120.398 120.400 -0.003 0.000 2.780 103 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 103 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 103 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 103 K HN 0.000 nan 8.250 nan 0.000 0.543