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 3ohk_1_Y DATA FIRST_RESID 2 DATA SEQUENCE RVKMHVKKGD TVLVASGKYK GRVGKVKEVL PKKYAVIVEG VNIVKKAVRV DATA SEQUENCE SPKYPQGGFI EKEAPLHASK VRPICPACGK PTRVRKKFLE NGKKIRVCAK DATA SEQUENCE C 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.288 176.300 -0.020 0.000 0.893 2 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 2 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 3 V N 2.547 122.452 119.914 -0.015 0.000 1.705 3 V HA -0.456 3.664 4.120 0.000 0.000 0.053 3 V C 1.665 177.745 176.094 -0.023 0.000 0.495 3 V CA 2.616 64.908 62.300 -0.013 0.000 1.481 3 V CB -1.235 30.581 31.823 -0.012 0.000 1.731 3 V HN 0.793 nan 8.190 nan 0.000 0.795 4 K N 0.495 120.869 120.400 -0.044 0.000 2.444 4 K HA 0.271 4.591 4.320 0.000 0.000 0.193 4 K C 0.806 177.304 176.600 -0.169 0.000 1.024 4 K CA 0.585 56.829 56.287 -0.071 0.000 1.077 4 K CB 0.114 32.570 32.500 -0.073 0.000 0.833 4 K HN 0.700 nan 8.250 nan 0.000 0.517 5 M N 0.993 120.512 119.600 -0.134 0.000 2.369 5 M HA 0.431 4.911 4.480 0.000 0.000 0.291 5 M C -0.412 175.886 176.300 -0.002 0.000 1.178 5 M CA -0.810 54.374 55.300 -0.194 0.000 0.996 5 M CB 0.505 33.087 32.600 -0.030 0.000 1.472 5 M HN 0.121 nan 8.290 nan 0.000 0.496 6 H N -2.408 116.686 119.070 0.040 0.000 2.894 6 H HA 0.298 4.854 4.556 0.000 0.000 0.282 6 H C 0.294 175.610 175.328 -0.020 0.000 1.448 6 H CA -0.661 55.412 56.048 0.042 0.000 1.158 6 H CB -0.714 29.035 29.762 -0.023 0.000 1.818 6 H HN 0.556 nan 8.280 nan 0.000 0.493 7 V N -0.825 119.121 119.914 0.054 0.000 2.355 7 V HA -0.399 3.721 4.120 0.000 0.000 0.240 7 V C 0.543 176.574 176.094 -0.106 0.000 1.018 7 V CA 2.488 64.755 62.300 -0.053 0.000 1.109 7 V CB -1.672 30.108 31.823 -0.071 0.000 0.832 7 V HN 0.857 nan 8.190 nan 0.000 0.495 8 K N 0.988 121.249 120.400 -0.233 0.000 2.354 8 K HA 0.743 5.063 4.320 0.000 0.000 0.238 8 K C -0.031 176.479 176.600 -0.150 0.000 1.068 8 K CA -0.522 55.668 56.287 -0.161 0.000 0.925 8 K CB 1.111 33.523 32.500 -0.145 0.000 1.286 8 K HN 0.776 nan 8.250 nan 0.000 0.500 9 K N -1.687 118.658 120.400 -0.092 0.000 1.785 9 K HA 0.390 4.710 4.320 0.000 0.000 0.302 9 K C 0.898 177.465 176.600 -0.054 0.000 0.913 9 K CA -0.722 55.528 56.287 -0.061 0.000 0.566 9 K CB -0.449 32.036 32.500 -0.025 0.000 3.296 9 K HN 0.462 nan 8.250 nan 0.000 1.168 10 G N 1.708 110.487 108.800 -0.034 0.000 3.229 10 G HA2 -0.029 3.931 3.960 0.000 0.000 0.214 10 G HA3 -0.029 3.931 3.960 0.000 0.000 0.214 10 G C -0.317 174.566 174.900 -0.028 0.000 1.256 10 G CA 0.564 45.646 45.100 -0.030 0.000 1.042 10 G HN 0.595 nan 8.290 nan 0.000 0.497 11 D N -0.605 119.775 120.400 -0.034 0.000 2.387 11 D HA 0.392 5.032 4.640 0.000 0.000 0.264 11 D C -0.006 176.277 176.300 -0.028 0.000 1.216 11 D CA -0.241 53.742 54.000 -0.028 0.000 1.138 11 D CB 0.058 40.842 40.800 -0.026 0.000 1.176 11 D HN -0.148 nan 8.370 nan 0.000 0.522 12 T N -0.152 114.386 114.554 -0.026 0.000 2.965 12 T HA 0.557 4.907 4.350 0.000 0.000 0.306 12 T C -0.840 173.848 174.700 -0.021 0.000 0.991 12 T CA -0.718 61.369 62.100 -0.021 0.000 1.001 12 T CB 1.058 69.918 68.868 -0.013 0.000 0.984 12 T HN 0.368 nan 8.240 nan 0.000 0.446 13 V N 2.381 122.282 119.914 -0.022 0.000 2.815 13 V HA 0.777 4.897 4.120 0.000 0.000 0.314 13 V C -0.267 175.823 176.094 -0.007 0.000 1.064 13 V CA -1.287 61.000 62.300 -0.021 0.000 0.952 13 V CB 1.739 33.540 31.823 -0.036 0.000 1.020 13 V HN 0.694 nan 8.190 nan 0.000 0.439 14 L N 3.216 124.438 121.223 -0.002 0.000 2.379 14 L HA 0.737 5.077 4.340 0.000 0.000 0.269 14 L C -0.126 176.753 176.870 0.015 0.000 1.084 14 L CA 0.234 55.080 54.840 0.010 0.000 0.802 14 L CB 1.625 43.690 42.059 0.011 0.000 1.175 14 L HN 0.572 nan 8.230 nan 0.000 0.448 15 V N 3.245 123.178 119.914 0.030 0.000 2.834 15 V HA 0.773 4.893 4.120 0.000 0.000 0.313 15 V C 0.495 176.615 176.094 0.044 0.000 1.060 15 V CA 0.062 62.387 62.300 0.042 0.000 0.989 15 V CB 1.269 33.134 31.823 0.069 0.000 1.041 15 V HN 0.945 nan 8.190 nan 0.000 0.459 16 A N 1.102 123.949 122.820 0.046 0.000 2.543 16 A HA 0.396 4.716 4.320 0.000 0.000 0.279 16 A C 1.232 178.845 177.584 0.048 0.000 0.917 16 A CA 0.446 52.509 52.037 0.042 0.000 1.036 16 A CB 0.030 19.049 19.000 0.033 0.000 1.227 16 A HN 0.906 nan 8.150 nan 0.000 0.503 17 S N 0.007 115.746 115.700 0.064 0.000 2.317 17 S HA 0.389 4.859 4.470 0.000 0.000 0.182 17 S C 1.386 176.024 174.600 0.063 0.000 1.327 17 S CA 1.597 59.838 58.200 0.069 0.000 2.118 17 S CB -0.563 62.690 63.200 0.089 0.000 0.645 17 S HN 1.218 nan 8.310 nan 0.000 0.358 18 G N 0.135 108.987 108.800 0.087 0.000 2.736 18 G HA2 0.290 4.250 3.960 0.000 0.000 0.152 18 G HA3 0.290 4.250 3.960 0.000 0.000 0.152 18 G C 1.029 175.977 174.900 0.080 0.000 1.537 18 G CA 0.087 45.230 45.100 0.072 0.000 0.861 18 G HN 0.449 nan 8.290 nan 0.000 0.736 19 K N -0.588 119.893 120.400 0.135 0.000 2.097 19 K HA 0.055 4.375 4.320 0.000 0.000 0.205 19 K C 1.087 177.671 176.600 -0.026 0.000 1.050 19 K CA 1.098 57.435 56.287 0.083 0.000 0.938 19 K CB -0.151 32.465 32.500 0.194 0.000 0.718 19 K HN 0.332 nan 8.250 nan 0.000 0.442 20 Y N 1.060 121.366 120.300 0.009 0.000 2.746 20 Y HA 0.134 4.684 4.550 0.000 0.000 0.312 20 Y C -0.194 175.710 175.900 0.007 0.000 1.117 20 Y CA -0.900 57.205 58.100 0.008 0.000 1.324 20 Y CB -0.121 38.343 38.460 0.008 0.000 1.173 20 Y HN -0.220 nan 8.280 nan 0.000 0.529 21 K N 1.786 122.236 120.400 0.083 0.000 2.323 21 K HA 0.047 4.367 4.320 0.000 0.000 0.262 21 K C 0.755 177.380 176.600 0.043 0.000 1.238 21 K CA 1.066 57.384 56.287 0.053 0.000 1.249 21 K CB -1.010 31.503 32.500 0.022 0.000 0.805 21 K HN 0.602 nan 8.250 nan 0.000 0.489 22 G N 4.567 113.400 108.800 0.054 0.000 2.422 22 G HA2 -0.239 3.721 3.960 0.000 0.000 0.290 22 G HA3 -0.239 3.721 3.960 0.000 0.000 0.290 22 G C 0.400 175.324 174.900 0.041 0.000 1.059 22 G CA 0.138 45.261 45.100 0.039 0.000 1.242 22 G HN 0.644 nan 8.290 nan 0.000 0.520 23 R N -0.640 119.896 120.500 0.061 0.000 2.279 23 R HA 0.331 4.671 4.340 0.000 0.000 0.195 23 R C 1.219 177.548 176.300 0.048 0.000 0.905 23 R CA 0.664 56.804 56.100 0.067 0.000 1.044 23 R CB 0.275 30.656 30.300 0.135 0.000 1.056 23 R HN 1.160 nan 8.270 nan 0.000 0.535 24 V N 0.101 120.037 119.914 0.037 0.000 3.550 24 V HA -0.109 4.011 4.120 0.000 0.000 0.505 24 V C 0.022 176.129 176.094 0.022 0.000 0.682 24 V CA 0.903 63.217 62.300 0.022 0.000 2.053 24 V CB -1.101 30.733 31.823 0.017 0.000 2.480 24 V HN 0.575 nan 8.190 nan 0.000 0.509 25 G N 3.730 112.536 108.800 0.010 0.000 2.519 25 G HA2 0.533 4.493 3.960 0.000 0.000 0.292 25 G HA3 0.533 4.493 3.960 0.000 0.000 0.292 25 G C -1.012 173.884 174.900 -0.007 0.000 1.507 25 G CA -0.346 44.758 45.100 0.006 0.000 0.806 25 G HN 0.814 nan 8.290 nan 0.000 0.523 26 K N -0.547 119.847 120.400 -0.010 0.000 2.774 26 K HA 0.503 4.823 4.320 0.000 0.000 0.297 26 K C 1.058 177.642 176.600 -0.026 0.000 1.044 26 K CA -0.410 55.867 56.287 -0.016 0.000 1.011 26 K CB 0.149 32.641 32.500 -0.013 0.000 1.214 26 K HN 0.336 nan 8.250 nan 0.000 0.477 27 V N 2.059 121.956 119.914 -0.029 0.000 2.992 27 V HA -0.185 3.935 4.120 0.000 0.000 0.294 27 V C 1.365 177.431 176.094 -0.048 0.000 1.254 27 V CA 0.973 63.251 62.300 -0.038 0.000 1.359 27 V CB 0.103 31.907 31.823 -0.032 0.000 0.914 27 V HN 0.849 nan 8.190 nan 0.000 0.519 28 K N 1.163 121.524 120.400 -0.065 0.000 2.374 28 K HA 0.100 4.420 4.320 0.000 0.000 0.196 28 K C 0.569 177.127 176.600 -0.069 0.000 1.023 28 K CA 0.457 56.697 56.287 -0.077 0.000 1.103 28 K CB 0.148 32.581 32.500 -0.112 0.000 0.848 28 K HN 0.644 nan 8.250 nan 0.000 0.528 29 E N 0.190 120.357 120.200 -0.055 0.000 3.049 29 E HA -0.209 4.141 4.350 0.000 0.000 0.272 29 E C -0.577 175.998 176.600 -0.041 0.000 1.051 29 E CA 1.133 57.508 56.400 -0.042 0.000 0.813 29 E CB -1.895 27.784 29.700 -0.034 0.000 1.409 29 E HN 0.332 nan 8.360 nan 0.000 0.454 30 V N -0.267 119.611 119.914 -0.060 0.000 3.914 30 V HA -0.338 3.782 4.120 0.000 0.000 0.523 30 V C 1.541 177.627 176.094 -0.013 0.000 0.683 30 V CA 1.086 63.357 62.300 -0.048 0.000 2.047 30 V CB -0.312 31.498 31.823 -0.021 0.000 2.437 30 V HN 0.273 nan 8.190 nan 0.000 0.515 31 L N 7.022 128.241 121.223 -0.006 0.000 1.938 31 L HA 0.028 4.368 4.340 0.000 0.000 0.212 31 L C 0.600 177.472 176.870 0.003 0.000 1.085 31 L CA 2.972 57.810 54.840 -0.002 0.000 0.760 31 L CB -1.815 40.241 42.059 -0.005 0.000 0.888 31 L HN 0.766 nan 8.230 nan 0.000 0.433 32 P HA 0.088 nan 4.420 nan 0.000 0.282 32 P C 1.116 178.418 177.300 0.004 0.000 1.327 32 P CA 0.165 63.259 63.100 -0.009 0.000 0.949 32 P CB 0.352 31.964 31.700 -0.148 0.000 1.445 33 K N 1.055 121.456 120.400 0.002 0.000 2.228 33 K HA -0.135 4.185 4.320 0.000 0.000 0.205 33 K C 1.509 178.129 176.600 0.033 0.000 1.045 33 K CA 1.359 57.653 56.287 0.011 0.000 0.931 33 K CB -0.005 32.497 32.500 0.004 0.000 0.727 33 K HN 0.256 nan 8.250 nan 0.000 0.458 34 K N -1.230 119.195 120.400 0.041 0.000 2.355 34 K HA 0.017 4.337 4.320 0.000 0.000 0.198 34 K C -0.448 176.217 176.600 0.109 0.000 1.039 34 K CA -0.154 56.168 56.287 0.058 0.000 1.075 34 K CB 0.399 32.920 32.500 0.034 0.000 0.870 34 K HN 0.048 nan 8.250 nan 0.000 0.540 35 Y N 0.630 120.892 120.300 -0.063 0.000 3.178 35 Y HA -0.368 4.182 4.550 0.000 0.000 0.200 35 Y C -0.761 175.027 175.900 -0.187 0.000 1.427 35 Y CA 0.188 58.234 58.100 -0.089 0.000 1.250 35 Y CB -1.280 37.080 38.460 -0.166 0.000 1.421 35 Y HN 0.203 nan 8.280 nan 0.000 0.506 36 A N -0.036 122.702 122.820 -0.137 0.000 2.479 36 A HA 0.900 5.220 4.320 0.000 0.000 0.296 36 A C -0.075 177.418 177.584 -0.152 0.000 1.121 36 A CA -0.280 51.671 52.037 -0.144 0.000 0.743 36 A CB 1.228 20.199 19.000 -0.048 0.000 1.323 36 A HN 0.991 nan 8.150 nan 0.000 0.415 37 V N -1.528 118.304 119.914 -0.136 0.000 6.113 37 V HA 0.734 4.854 4.120 0.000 0.000 0.273 37 V C 0.786 176.827 176.094 -0.089 0.000 1.580 37 V CA 0.393 62.613 62.300 -0.134 0.000 0.634 37 V CB 0.390 32.129 31.823 -0.141 0.000 1.447 37 V HN 1.014 nan 8.190 nan 0.000 0.389 38 I N -3.603 116.917 120.570 -0.084 0.000 3.523 38 I HA 0.155 4.325 4.170 0.000 0.000 0.261 38 I C 1.072 177.142 176.117 -0.078 0.000 1.041 38 I CA 0.933 62.188 61.300 -0.076 0.000 1.433 38 I CB 0.800 38.763 38.000 -0.063 0.000 2.099 38 I HN 0.605 nan 8.210 nan 0.000 0.356 39 V N 1.424 121.299 119.914 -0.065 0.000 0.687 39 V HA -0.397 3.723 4.120 0.000 0.000 0.092 39 V C 0.246 176.311 176.094 -0.047 0.000 0.839 39 V CA 2.248 64.516 62.300 -0.053 0.000 3.110 39 V CB -1.026 30.765 31.823 -0.053 0.000 0.226 39 V HN 0.684 nan 8.190 nan 0.000 0.157 40 E N 0.046 120.214 120.200 -0.054 0.000 2.594 40 E HA 0.275 4.625 4.350 0.000 0.000 0.173 40 E C 0.410 176.965 176.600 -0.076 0.000 0.905 40 E CA 0.749 57.124 56.400 -0.041 0.000 1.344 40 E CB 0.494 30.198 29.700 0.006 0.000 1.156 40 E HN 0.904 nan 8.360 nan 0.000 0.578 41 G N 1.072 109.757 108.800 -0.191 0.000 2.546 41 G HA2 0.303 4.263 3.960 0.000 0.000 0.239 41 G HA3 0.303 4.263 3.960 0.000 0.000 0.239 41 G C 0.368 174.707 174.900 -0.935 0.000 1.476 41 G CA -0.051 44.686 45.100 -0.606 0.000 1.064 41 G HN -0.015 nan 8.290 nan 0.000 0.561 42 V N 0.580 119.688 119.914 -1.343 0.000 3.285 42 V HA -0.161 3.959 4.120 0.000 0.000 0.275 42 V C -0.307 175.573 176.094 -0.356 0.000 1.447 42 V CA 0.878 62.738 62.300 -0.734 0.000 1.450 42 V CB -0.906 30.730 31.823 -0.312 0.000 0.790 42 V HN 0.627 nan 8.190 nan 0.000 0.386 43 N N 3.456 122.050 118.700 -0.177 0.000 2.711 43 N HA 0.511 5.251 4.740 0.000 0.000 0.263 43 N C -0.564 174.953 175.510 0.012 0.000 1.667 43 N CA -0.467 52.549 53.050 -0.056 0.000 0.785 43 N CB 0.665 39.146 38.487 -0.010 0.000 1.231 43 N HN 0.643 nan 8.380 nan 0.000 0.503 44 I N -0.690 119.882 120.570 0.003 0.000 3.211 44 I HA 0.363 4.533 4.170 0.000 0.000 0.297 44 I C 0.748 176.867 176.117 0.002 0.000 1.095 44 I CA -0.627 60.686 61.300 0.021 0.000 1.239 44 I CB 0.525 38.536 38.000 0.019 0.000 1.455 44 I HN -0.146 nan 8.210 nan 0.000 0.630 45 V N 1.001 120.919 119.914 0.006 0.000 3.102 45 V HA 0.457 4.577 4.120 0.000 0.000 0.312 45 V C 0.216 176.244 176.094 -0.110 0.000 1.135 45 V CA -0.722 61.550 62.300 -0.047 0.000 1.022 45 V CB 2.117 33.932 31.823 -0.014 0.000 1.056 45 V HN 0.728 nan 8.190 nan 0.000 0.436 46 K N 0.940 121.173 120.400 -0.279 0.000 4.623 46 K HA 0.497 4.817 4.320 0.000 0.000 0.211 46 K C -0.102 176.154 176.600 -0.573 0.000 1.111 46 K CA -0.274 55.831 56.287 -0.303 0.000 1.955 46 K CB 0.471 32.842 32.500 -0.215 0.000 2.808 46 K HN 0.645 nan 8.250 nan 0.000 0.599 47 K N -0.495 119.573 120.400 -0.553 0.000 2.646 47 K HA 0.214 4.534 4.320 0.000 0.000 0.177 47 K C -0.610 175.837 176.600 -0.254 0.000 1.222 47 K CA 0.011 56.023 56.287 -0.459 0.000 1.138 47 K CB 0.612 33.050 32.500 -0.103 0.000 0.955 47 K HN 0.353 nan 8.250 nan 0.000 0.524 48 A N 1.907 124.549 122.820 -0.297 0.000 3.381 48 A HA 0.054 4.374 4.320 0.000 0.000 0.298 48 A C 1.149 178.698 177.584 -0.059 0.000 2.062 48 A CA 0.772 52.726 52.037 -0.139 0.000 1.270 48 A CB -1.175 17.753 19.000 -0.120 0.000 0.752 48 A HN 0.212 nan 8.150 nan 0.000 0.514 49 V N 1.282 121.168 119.914 -0.047 0.000 3.565 49 V HA 0.095 4.215 4.120 0.000 0.000 0.260 49 V C 1.311 177.372 176.094 -0.055 0.000 1.231 49 V CA 0.481 62.761 62.300 -0.034 0.000 1.100 49 V CB -1.235 30.581 31.823 -0.011 0.000 0.807 49 V HN 0.986 nan 8.190 nan 0.000 0.454 50 R N -0.318 120.149 120.500 -0.056 0.000 3.952 50 R HA -0.227 4.113 4.340 0.000 0.000 0.406 50 R C 1.175 177.444 176.300 -0.052 0.000 0.241 50 R CA 1.379 57.445 56.100 -0.057 0.000 1.300 50 R CB -1.552 28.707 30.300 -0.067 0.000 1.045 50 R HN 0.189 nan 8.270 nan 0.000 0.542 51 V N 0.037 119.917 119.914 -0.056 0.000 2.599 51 V HA -0.002 4.118 4.120 0.000 0.000 0.245 51 V C 0.650 176.712 176.094 -0.053 0.000 1.046 51 V CA 1.722 63.994 62.300 -0.047 0.000 1.065 51 V CB -0.006 31.793 31.823 -0.041 0.000 0.703 51 V HN 0.680 nan 8.190 nan 0.000 0.464 52 S N -1.312 114.342 115.700 -0.077 0.000 2.649 52 S HA 0.445 4.915 4.470 0.000 0.000 0.274 52 S C -2.828 171.695 174.600 -0.128 0.000 1.176 52 S CA -1.036 57.114 58.200 -0.084 0.000 0.988 52 S CB 1.664 64.819 63.200 -0.075 0.000 1.071 52 S HN 0.065 nan 8.310 nan 0.000 0.478 53 P HA 0.027 nan 4.420 nan 0.000 0.288 53 P C 0.172 177.367 177.300 -0.175 0.000 1.448 53 P CA 0.100 63.129 63.100 -0.118 0.000 0.764 53 P CB -0.305 31.360 31.700 -0.058 0.000 1.472 54 K N 1.541 121.792 120.400 -0.249 0.000 2.611 54 K HA -0.143 4.177 4.320 0.000 0.000 0.280 54 K C -0.206 176.050 176.600 -0.574 0.000 0.964 54 K CA 0.033 56.120 56.287 -0.333 0.000 1.029 54 K CB -0.274 31.996 32.500 -0.384 0.000 0.862 54 K HN 0.216 nan 8.250 nan 0.000 0.501 55 Y N 0.952 121.254 120.300 0.005 0.000 2.664 55 Y HA -0.298 4.252 4.550 0.000 0.000 0.143 55 Y C -1.860 174.045 175.900 0.009 0.000 1.719 55 Y CA -0.645 57.459 58.100 0.006 0.000 1.281 55 Y CB -1.782 36.681 38.460 0.005 0.000 1.908 55 Y HN 0.765 nan 8.280 nan 0.000 0.281 56 P HA -0.345 nan 4.420 nan 0.000 0.256 56 P C 0.682 177.993 177.300 0.018 0.000 0.820 56 P CA 2.548 65.673 63.100 0.043 0.000 1.100 56 P CB 0.148 31.886 31.700 0.063 0.000 0.800 57 Q N -0.959 118.868 119.800 0.045 0.000 2.722 57 Q HA 0.495 4.835 4.340 0.000 0.000 0.187 57 Q C 1.384 177.413 176.000 0.048 0.000 1.110 57 Q CA 0.197 56.025 55.803 0.041 0.000 0.798 57 Q CB -0.309 28.467 28.738 0.063 0.000 3.872 57 Q HN 0.472 nan 8.270 nan 0.000 0.411 58 G N -1.297 107.539 108.800 0.061 0.000 2.825 58 G HA2 0.556 4.516 3.960 0.000 0.000 0.191 58 G HA3 0.556 4.516 3.960 0.000 0.000 0.191 58 G C -0.566 174.380 174.900 0.078 0.000 1.708 58 G CA 0.242 45.379 45.100 0.061 0.000 0.813 58 G HN 0.727 nan 8.290 nan 0.000 0.799 59 G N -1.677 107.167 108.800 0.074 0.000 2.506 59 G HA2 0.430 4.390 3.960 0.000 0.000 0.292 59 G HA3 0.430 4.390 3.960 0.000 0.000 0.292 59 G C -1.620 173.361 174.900 0.135 0.000 1.425 59 G CA -0.428 44.744 45.100 0.121 0.000 0.788 59 G HN 0.279 nan 8.290 nan 0.000 0.490 60 F N -0.025 119.934 119.950 0.014 0.000 2.735 60 F HA 0.405 4.932 4.527 0.000 0.000 0.304 60 F C 0.803 176.611 175.800 0.013 0.000 1.119 60 F CA -0.194 57.813 58.000 0.012 0.000 1.280 60 F CB 0.746 39.753 39.000 0.011 0.000 0.994 60 F HN 0.141 nan 8.300 nan 0.000 0.520 61 I N -0.295 120.345 120.570 0.117 0.000 2.889 61 I HA 0.186 4.356 4.170 0.000 0.000 0.315 61 I C 0.810 176.940 176.117 0.022 0.000 1.207 61 I CA -0.064 61.279 61.300 0.072 0.000 1.202 61 I CB -0.601 37.438 38.000 0.064 0.000 1.693 61 I HN -0.085 nan 8.210 nan 0.000 0.538 62 E N 1.979 122.170 120.200 -0.016 0.000 4.034 62 E HA 0.236 4.586 4.350 0.000 0.000 0.567 62 E C 0.446 177.029 176.600 -0.029 0.000 0.339 62 E CA 0.746 57.117 56.400 -0.049 0.000 3.626 62 E CB 0.259 29.893 29.700 -0.110 0.000 2.218 62 E HN 0.297 nan 8.360 nan 0.000 0.331 63 K N -0.822 119.555 120.400 -0.038 0.000 2.318 63 K HA 0.383 4.703 4.320 0.000 0.000 0.265 63 K C -1.119 175.456 176.600 -0.041 0.000 1.055 63 K CA -0.711 55.556 56.287 -0.034 0.000 0.896 63 K CB 1.456 33.935 32.500 -0.035 0.000 1.479 63 K HN 0.031 nan 8.250 nan 0.000 0.449 64 E N 0.396 120.567 120.200 -0.048 0.000 2.242 64 E HA 0.454 4.804 4.350 0.000 0.000 0.275 64 E C -1.220 175.337 176.600 -0.073 0.000 1.002 64 E CA -0.608 55.749 56.400 -0.070 0.000 0.841 64 E CB 1.628 31.284 29.700 -0.073 0.000 1.109 64 E HN 0.498 nan 8.360 nan 0.000 0.394 65 A N 4.281 127.043 122.820 -0.096 0.000 2.280 65 A HA 0.381 4.701 4.320 0.000 0.000 0.320 65 A C -1.743 175.796 177.584 -0.075 0.000 1.366 65 A CA -1.505 50.487 52.037 -0.076 0.000 0.938 65 A CB 0.193 19.149 19.000 -0.073 0.000 1.157 65 A HN 0.462 nan 8.150 nan 0.000 0.536 66 P HA -0.240 nan 4.420 nan 0.000 0.233 66 P C 0.206 177.482 177.300 -0.040 0.000 1.141 66 P CA 1.680 64.754 63.100 -0.043 0.000 0.951 66 P CB -0.218 31.468 31.700 -0.022 0.000 0.778 67 L N -3.190 118.025 121.223 -0.014 0.000 2.492 67 L HA -0.167 4.173 4.340 0.000 0.000 0.539 67 L C 0.067 176.970 176.870 0.055 0.000 1.002 67 L CA 0.452 55.300 54.840 0.013 0.000 1.255 67 L CB -1.497 40.541 42.059 -0.034 0.000 1.655 67 L HN 0.356 nan 8.230 nan 0.000 0.843 68 H N 4.693 123.782 119.070 0.031 0.000 3.094 68 H HA 0.116 4.672 4.556 0.000 0.000 0.320 68 H C 1.368 176.727 175.328 0.052 0.000 1.000 68 H CA 0.899 57.000 56.048 0.089 0.000 1.413 68 H CB 1.050 30.882 29.762 0.117 0.000 1.405 68 H HN 0.823 nan 8.280 nan 0.000 0.586 69 A N 3.778 126.461 122.820 -0.228 0.000 2.032 69 A HA -0.221 4.099 4.320 0.000 0.000 0.221 69 A C 2.543 180.126 177.584 -0.001 0.000 1.165 69 A CA 1.878 53.726 52.037 -0.315 0.000 0.645 69 A CB -0.552 17.865 19.000 -0.973 0.000 0.807 69 A HN 0.736 nan 8.150 nan 0.000 0.453 70 S N -1.000 114.952 115.700 0.421 0.000 2.481 70 S HA -0.082 4.388 4.470 0.000 0.000 0.231 70 S C 1.805 176.528 174.600 0.205 0.000 0.996 70 S CA 1.489 59.931 58.200 0.403 0.000 0.942 70 S CB -0.263 63.250 63.200 0.522 0.000 0.768 70 S HN 0.611 nan 8.310 nan 0.000 0.520 71 K N 0.633 121.140 120.400 0.178 0.000 2.305 71 K HA 0.119 4.439 4.320 0.000 0.000 0.199 71 K C 0.692 177.324 176.600 0.053 0.000 1.047 71 K CA 0.647 56.994 56.287 0.100 0.000 0.976 71 K CB 0.362 32.921 32.500 0.099 0.000 0.765 71 K HN 0.500 nan 8.250 nan 0.000 0.474 72 V N -0.544 119.384 119.914 0.024 0.000 2.997 72 V HA 0.478 4.598 4.120 0.000 0.000 0.311 72 V C -0.502 175.586 176.094 -0.009 0.000 1.066 72 V CA -0.940 61.357 62.300 -0.005 0.000 1.039 72 V CB 1.438 33.237 31.823 -0.040 0.000 1.081 72 V HN 0.061 nan 8.190 nan 0.000 0.467 73 R N 2.393 122.887 120.500 -0.011 0.000 2.584 73 R HA 0.549 4.889 4.340 0.000 0.000 0.276 73 R C -2.924 173.367 176.300 -0.014 0.000 1.046 73 R CA -1.477 54.617 56.100 -0.009 0.000 0.906 73 R CB 2.740 33.044 30.300 0.007 0.000 1.215 73 R HN 0.624 nan 8.270 nan 0.000 0.449 74 P HA 0.406 nan 4.420 nan 0.000 0.293 74 P C -0.802 176.492 177.300 -0.010 0.000 1.304 74 P CA -0.333 62.755 63.100 -0.020 0.000 0.767 74 P CB 1.103 32.788 31.700 -0.025 0.000 1.247 75 I N -1.697 118.867 120.570 -0.009 0.000 2.842 75 I HA 0.365 4.535 4.170 0.000 0.000 0.297 75 I C -1.092 175.022 176.117 -0.005 0.000 1.380 75 I CA -0.528 60.769 61.300 -0.005 0.000 1.018 75 I CB 1.350 39.347 38.000 -0.004 0.000 1.311 75 I HN 0.554 nan 8.210 nan 0.000 0.439 76 C N 6.040 125.338 119.300 -0.003 0.000 3.136 76 C HA 0.291 4.751 4.460 0.000 0.000 0.376 76 C C -2.504 172.485 174.990 -0.002 0.000 1.114 76 C CA -0.372 58.645 59.018 -0.003 0.000 1.110 76 C CB 1.868 29.606 27.740 -0.003 0.000 1.452 76 C HN 0.717 nan 8.230 nan 0.000 0.542 77 P HA -0.022 nan 4.420 nan 0.000 0.016 77 P C -0.058 177.242 177.300 -0.001 0.000 0.543 77 P CA 2.261 65.360 63.100 -0.002 0.000 1.031 77 P CB -0.657 31.041 31.700 -0.002 0.000 1.897 78 A N -1.688 121.132 122.820 -0.000 0.000 3.416 78 A HA 0.380 4.700 4.320 0.000 0.000 0.251 78 A C -0.991 176.593 177.584 0.001 0.000 0.996 78 A CA 0.053 52.091 52.037 0.001 0.000 0.543 78 A CB -0.173 18.828 19.000 0.001 0.000 1.711 78 A HN 0.391 nan 8.150 nan 0.000 0.848 79 C N -0.749 118.552 119.300 0.002 0.000 2.771 79 C HA 0.766 5.226 4.460 0.000 0.000 0.333 79 C C 1.948 176.940 174.990 0.004 0.000 1.267 79 C CA 1.187 60.207 59.018 0.003 0.000 1.721 79 C CB 0.691 28.433 27.740 0.004 0.000 2.222 79 C HN 2.857 nan 8.230 nan 0.000 0.485 80 G N 1.986 110.788 108.800 0.005 0.000 2.638 80 G HA2 -0.203 3.757 3.960 0.000 0.000 0.458 80 G HA3 -0.203 3.757 3.960 0.000 0.000 0.458 80 G C -0.013 174.889 174.900 0.004 0.000 1.250 80 G CA 1.449 46.552 45.100 0.005 0.000 0.928 80 G HN 1.727 nan 8.290 nan 0.000 0.584 81 K N -1.458 118.946 120.400 0.007 0.000 3.302 81 K HA -0.042 4.278 4.320 0.000 0.000 1.000 81 K C -2.638 173.967 176.600 0.009 0.000 1.322 81 K CA 0.507 56.799 56.287 0.008 0.000 1.133 81 K CB -0.734 31.770 32.500 0.005 0.000 3.237 81 K HN 0.534 nan 8.250 nan 0.000 0.142 82 P HA -0.049 nan 4.420 nan 0.000 0.267 82 P C -0.429 176.880 177.300 0.015 0.000 1.195 82 P CA 0.061 63.171 63.100 0.017 0.000 0.773 82 P CB 0.474 32.186 31.700 0.020 0.000 0.837 83 T N 2.735 117.300 114.554 0.018 0.000 2.889 83 T HA 0.412 4.762 4.350 0.000 0.000 0.291 83 T C 0.436 175.148 174.700 0.019 0.000 0.995 83 T CA -0.297 61.813 62.100 0.016 0.000 1.092 83 T CB 0.820 69.699 68.868 0.017 0.000 0.954 83 T HN 0.288 nan 8.240 nan 0.000 0.506 84 R N 0.707 121.217 120.500 0.017 0.000 3.029 84 R HA 0.858 5.198 4.340 0.000 0.000 0.239 84 R C -1.436 174.875 176.300 0.019 0.000 1.351 84 R CA -0.828 55.283 56.100 0.018 0.000 1.052 84 R CB 1.570 31.880 30.300 0.015 0.000 1.354 84 R HN 0.383 nan 8.270 nan 0.000 0.499 85 V N 0.851 120.777 119.914 0.020 0.000 2.733 85 V HA 0.504 4.624 4.120 0.000 0.000 0.306 85 V C -0.710 175.398 176.094 0.023 0.000 1.084 85 V CA -0.806 61.507 62.300 0.021 0.000 0.905 85 V CB 1.894 33.730 31.823 0.023 0.000 1.010 85 V HN 0.621 nan 8.190 nan 0.000 0.424 86 R N 2.439 122.955 120.500 0.025 0.000 2.919 86 R HA 0.533 4.873 4.340 0.000 0.000 0.260 86 R C 0.799 177.124 176.300 0.041 0.000 1.067 86 R CA -0.557 55.561 56.100 0.031 0.000 1.003 86 R CB 2.252 32.568 30.300 0.027 0.000 1.192 86 R HN 0.845 nan 8.270 nan 0.000 0.488 87 K N 0.694 121.128 120.400 0.057 0.000 2.099 87 K HA 0.104 4.424 4.320 0.000 0.000 0.203 87 K C 0.296 176.953 176.600 0.095 0.000 1.047 87 K CA 0.508 56.839 56.287 0.073 0.000 0.963 87 K CB 0.202 32.759 32.500 0.095 0.000 0.759 87 K HN 0.524 nan 8.250 nan 0.000 0.451 88 K N -1.798 118.672 120.400 0.116 0.000 3.553 88 K HA -0.190 4.130 4.320 0.000 0.000 0.303 88 K C -0.497 176.253 176.600 0.249 0.000 1.327 88 K CA 0.944 57.304 56.287 0.121 0.000 0.983 88 K CB -1.577 30.970 32.500 0.077 0.000 1.275 88 K HN 0.373 nan 8.250 nan 0.000 0.453 89 F N -1.860 118.092 119.950 0.002 0.000 2.844 89 F HA -0.262 4.265 4.527 0.000 0.000 0.288 89 F C 0.695 176.497 175.800 0.002 0.000 0.732 89 F CA 1.672 59.673 58.000 0.002 0.000 1.378 89 F CB -1.399 37.602 39.000 0.002 0.000 1.597 89 F HN 0.276 nan 8.300 nan 0.000 0.376 90 L N -5.846 115.433 121.223 0.094 0.000 1.573 90 L HA 0.270 4.610 4.340 0.000 0.000 0.168 90 L C 0.742 177.630 176.870 0.030 0.000 1.289 90 L CA -0.155 54.706 54.840 0.036 0.000 1.288 90 L CB -0.337 41.752 42.059 0.050 0.000 2.596 90 L HN -0.156 nan 8.230 nan 0.000 0.490 91 E N 1.146 121.373 120.200 0.045 0.000 3.010 91 E HA 0.505 4.855 4.350 0.000 0.000 0.199 91 E C -0.936 175.683 176.600 0.032 0.000 0.698 91 E CA -0.580 55.839 56.400 0.032 0.000 1.360 91 E CB 0.584 30.304 29.700 0.032 0.000 1.860 91 E HN 0.244 nan 8.360 nan 0.000 0.376 92 N N -0.437 118.279 118.700 0.028 0.000 2.648 92 N HA 0.359 5.099 4.740 0.000 0.000 0.272 92 N C -1.539 173.985 175.510 0.023 0.000 1.118 92 N CA -0.108 52.958 53.050 0.027 0.000 0.973 92 N CB 1.620 40.120 38.487 0.022 0.000 1.565 92 N HN 0.486 nan 8.380 nan 0.000 0.542 93 G N 1.451 110.265 108.800 0.024 0.000 2.660 93 G HA2 0.580 4.540 3.960 0.000 0.000 0.294 93 G HA3 0.580 4.540 3.960 0.000 0.000 0.294 93 G C -1.218 173.693 174.900 0.018 0.000 1.369 93 G CA -0.849 44.262 45.100 0.019 0.000 0.912 93 G HN 0.564 nan 8.290 nan 0.000 0.479 94 K N 0.527 120.935 120.400 0.014 0.000 2.098 94 K HA 0.746 5.066 4.320 0.000 0.000 0.258 94 K C -0.567 176.039 176.600 0.010 0.000 0.973 94 K CA -0.776 55.519 56.287 0.014 0.000 0.898 94 K CB 2.135 34.643 32.500 0.013 0.000 1.057 94 K HN 0.333 nan 8.250 nan 0.000 0.447 95 K N 1.096 121.502 120.400 0.010 0.000 2.439 95 K HA 0.425 4.745 4.320 0.000 0.000 0.260 95 K C 0.015 176.619 176.600 0.007 0.000 1.032 95 K CA -1.010 55.282 56.287 0.007 0.000 0.882 95 K CB 1.353 33.857 32.500 0.007 0.000 1.420 95 K HN 0.424 nan 8.250 nan 0.000 0.455 96 I N 1.051 121.624 120.570 0.005 0.000 3.363 96 I HA 0.069 4.239 4.170 0.000 0.000 0.234 96 I C 0.677 176.798 176.117 0.006 0.000 1.263 96 I CA -0.150 61.153 61.300 0.005 0.000 0.921 96 I CB -0.053 37.949 38.000 0.003 0.000 1.614 96 I HN 0.602 nan 8.210 nan 0.000 0.879 97 R N 0.655 121.159 120.500 0.006 0.000 2.229 97 R HA 0.429 4.769 4.340 0.000 0.000 0.328 97 R C -0.830 175.473 176.300 0.005 0.000 1.009 97 R CA -0.532 55.572 56.100 0.007 0.000 0.864 97 R CB 0.769 31.074 30.300 0.008 0.000 1.085 97 R HN 0.315 nan 8.270 nan 0.000 0.453 98 V N 3.949 123.866 119.914 0.004 0.000 5.855 98 V HA -0.320 3.800 4.120 0.000 0.000 0.212 98 V C 0.679 176.774 176.094 0.001 0.000 0.721 98 V CA 1.449 63.750 62.300 0.002 0.000 0.746 98 V CB -1.314 30.510 31.823 0.002 0.000 0.812 98 V HN 1.145 nan 8.190 nan 0.000 0.409 99 C N 2.504 121.804 119.300 0.000 0.000 4.203 99 C HA 0.400 4.860 4.460 0.000 0.000 0.382 99 C C 1.100 176.089 174.990 -0.001 0.000 3.062 99 C CA 0.314 59.332 59.018 -0.000 0.000 1.615 99 C CB -1.442 26.298 27.740 0.001 0.000 1.925 99 C HN 2.282 nan 8.230 nan 0.000 0.296 100 A N 2.081 124.900 122.820 -0.001 0.000 2.598 100 A HA 0.381 4.701 4.320 0.000 0.000 0.239 100 A C 0.243 177.826 177.584 -0.002 0.000 1.032 100 A CA 1.974 54.010 52.037 -0.001 0.000 0.760 100 A CB -0.018 18.982 19.000 -0.001 0.000 0.946 100 A HN 0.941 nan 8.150 nan 0.000 0.512 101 K N 0.988 121.387 120.400 -0.001 0.000 2.530 101 K HA 0.491 4.811 4.320 0.000 0.000 0.338 101 K C -0.967 175.633 176.600 -0.000 0.000 1.340 101 K CA 0.229 56.515 56.287 -0.002 0.000 1.096 101 K CB 0.065 32.563 32.500 -0.003 0.000 1.398 101 K HN 1.825 nan 8.250 nan 0.000 0.503 102 C N 0.000 119.301 119.300 0.001 0.000 2.653 102 C HA 0.000 4.460 4.460 0.000 0.000 0.325 102 C CA 0.000 nan 59.018 nan 0.000 1.963 102 C CB 0.000 nan 27.740 nan 0.000 2.134 102 C HN 0.000 nan 8.230 nan 0.000 0.568