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 3l5s_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.338 177.300 0.063 0.000 1.155 1 P CA 0.000 63.115 63.100 0.024 0.000 0.800 1 P CB 0.000 31.706 31.700 0.011 0.000 0.726 2 M N 0.108 119.783 119.600 0.125 0.000 2.386 2 M HA 0.787 5.267 4.480 0.001 0.000 0.293 2 M C -1.766 174.692 176.300 0.263 0.000 1.120 2 M CA -0.650 54.743 55.300 0.154 0.000 0.909 2 M CB 2.889 35.545 32.600 0.092 0.000 1.661 2 M HN 0.257 nan 8.290 nan 0.000 0.452 3 F N 4.384 124.371 119.950 0.062 0.000 2.529 3 F HA 0.769 5.297 4.527 0.001 0.000 0.320 3 F C -1.816 174.023 175.800 0.065 0.000 1.118 3 F CA -1.165 56.864 58.000 0.049 0.000 0.915 3 F CB 1.399 40.392 39.000 -0.012 0.000 1.161 3 F HN 0.547 nan 8.300 nan 0.000 0.445 4 I N 7.145 127.320 120.570 -0.658 0.000 2.465 4 I HA 0.446 4.617 4.170 0.001 0.000 0.291 4 I C -0.853 174.774 176.117 -0.817 0.000 1.014 4 I CA -1.025 59.960 61.300 -0.526 0.000 1.093 4 I CB 1.465 39.321 38.000 -0.240 0.000 1.267 4 I HN 0.435 nan 8.210 nan 0.000 0.431 5 V N 3.317 122.901 119.914 -0.550 0.000 2.444 5 V HA 0.609 4.729 4.120 0.001 0.000 0.294 5 V C -0.345 175.633 176.094 -0.192 0.000 1.022 5 V CA -0.689 61.417 62.300 -0.324 0.000 0.850 5 V CB 1.712 33.488 31.823 -0.077 0.000 0.992 5 V HN 0.669 nan 8.190 nan 0.000 0.426 6 N N 2.716 121.334 118.700 -0.135 0.000 2.408 6 N HA 0.605 5.345 4.740 0.001 0.000 0.280 6 N C -0.572 174.922 175.510 -0.027 0.000 1.002 6 N CA -0.199 52.799 53.050 -0.087 0.000 0.907 6 N CB 2.287 40.730 38.487 -0.073 0.000 1.161 6 N HN 0.893 nan 8.380 nan 0.000 0.488 7 T N 0.019 114.562 114.554 -0.017 0.000 2.894 7 T HA 0.193 4.543 4.350 0.001 0.000 0.309 7 T C 0.335 175.032 174.700 -0.005 0.000 1.208 7 T CA -0.709 61.389 62.100 -0.002 0.000 1.016 7 T CB 0.821 69.689 68.868 0.000 0.000 1.192 7 T HN 0.556 nan 8.240 nan 0.000 0.491 8 N N 1.999 120.697 118.700 -0.003 0.000 2.398 8 N HA 0.054 4.794 4.740 0.001 0.000 0.188 8 N C 0.415 175.917 175.510 -0.014 0.000 1.122 8 N CA 0.003 53.051 53.050 -0.004 0.000 0.866 8 N CB -0.358 38.131 38.487 0.003 0.000 0.970 8 N HN 0.321 nan 8.380 nan 0.000 0.462 9 V N 3.359 123.259 119.914 -0.023 0.000 2.599 9 V HA 0.109 4.230 4.120 0.001 0.000 0.300 9 V C -1.781 174.294 176.094 -0.031 0.000 1.034 9 V CA -0.993 61.285 62.300 -0.036 0.000 1.115 9 V CB 0.570 32.358 31.823 -0.058 0.000 0.934 9 V HN 0.228 nan 8.190 nan 0.000 0.485 10 P HA 0.125 nan 4.420 nan 0.000 0.272 10 P C 0.545 177.830 177.300 -0.025 0.000 1.223 10 P CA -0.380 62.707 63.100 -0.021 0.000 0.784 10 P CB 0.821 32.510 31.700 -0.019 0.000 0.923 11 R N 2.387 122.881 120.500 -0.011 0.000 2.105 11 R HA -0.174 4.166 4.340 0.001 0.000 0.239 11 R C 1.982 178.274 176.300 -0.013 0.000 1.135 11 R CA 1.942 58.038 56.100 -0.005 0.000 0.967 11 R CB -0.902 29.404 30.300 0.010 0.000 0.861 11 R HN 0.546 nan 8.270 nan 0.000 0.442 12 A N -0.167 122.645 122.820 -0.014 0.000 2.076 12 A HA -0.087 4.234 4.320 0.001 0.000 0.220 12 A C 1.909 179.474 177.584 -0.031 0.000 1.160 12 A CA 1.712 53.740 52.037 -0.016 0.000 0.653 12 A CB -0.169 18.823 19.000 -0.012 0.000 0.801 12 A HN 0.396 nan 8.150 nan 0.000 0.455 13 S N -0.772 114.900 115.700 -0.047 0.000 2.593 13 S HA 0.157 4.627 4.470 0.001 0.000 0.217 13 S C 0.372 174.900 174.600 -0.120 0.000 0.966 13 S CA -0.113 58.044 58.200 -0.072 0.000 0.914 13 S CB 0.066 63.222 63.200 -0.072 0.000 0.776 13 S HN 0.221 nan 8.310 nan 0.000 0.523 14 V N 5.557 125.403 119.914 -0.113 0.000 2.389 14 V HA 0.218 4.339 4.120 0.001 0.000 0.264 14 V C -1.899 174.138 176.094 -0.095 0.000 1.049 14 V CA -1.879 60.317 62.300 -0.173 0.000 0.932 14 V CB 0.204 31.977 31.823 -0.083 0.000 1.011 14 V HN 0.224 nan 8.190 nan 0.000 0.475 15 P HA 0.188 nan 4.420 nan 0.000 0.275 15 P C -0.507 176.830 177.300 0.061 0.000 1.228 15 P CA -0.539 62.548 63.100 -0.023 0.000 0.786 15 P CB 0.714 32.396 31.700 -0.030 0.000 0.927 16 D N 0.920 121.353 120.400 0.055 0.000 2.533 16 D HA 0.220 4.861 4.640 0.001 0.000 0.236 16 D C 1.629 177.988 176.300 0.099 0.000 1.137 16 D CA 1.870 55.914 54.000 0.073 0.000 0.867 16 D CB -0.059 40.770 40.800 0.048 0.000 1.170 16 D HN 0.728 nan 8.370 nan 0.000 0.474 17 G N 1.760 110.629 108.800 0.114 0.000 2.194 17 G HA2 -0.350 3.610 3.960 0.001 0.000 0.236 17 G HA3 -0.350 3.610 3.960 0.001 0.000 0.236 17 G C 0.865 175.861 174.900 0.160 0.000 0.987 17 G CA 0.167 45.333 45.100 0.110 0.000 0.635 17 G HN 0.461 nan 8.290 nan 0.000 0.520 18 F N 1.389 121.359 119.950 0.033 0.000 2.102 18 F HA 0.185 4.712 4.527 0.000 0.000 0.298 18 F C 2.552 178.384 175.800 0.054 0.000 1.105 18 F CA 2.082 60.107 58.000 0.042 0.000 1.239 18 F CB -0.440 38.587 39.000 0.046 0.000 0.991 18 F HN 0.194 nan 8.300 nan 0.000 0.474 19 L N -0.872 120.359 121.223 0.012 0.000 2.046 19 L HA -0.250 4.090 4.340 0.001 0.000 0.208 19 L C 2.498 179.324 176.870 -0.074 0.000 1.077 19 L CA 1.577 56.372 54.840 -0.075 0.000 0.747 19 L CB -0.953 41.126 42.059 0.034 0.000 0.896 19 L HN 0.096 nan 8.230 nan 0.000 0.432 20 S N -0.705 114.983 115.700 -0.020 0.000 2.383 20 S HA -0.214 4.256 4.470 0.001 0.000 0.227 20 S C 1.858 176.433 174.600 -0.041 0.000 1.026 20 S CA 1.254 59.445 58.200 -0.016 0.000 0.981 20 S CB -0.100 63.107 63.200 0.012 0.000 0.818 20 S HN 0.419 nan 8.310 nan 0.000 0.472 21 E N 1.039 121.211 120.200 -0.047 0.000 2.072 21 E HA -0.098 4.252 4.350 0.001 0.000 0.191 21 E C 1.951 178.478 176.600 -0.122 0.000 0.985 21 E CA 0.778 57.145 56.400 -0.054 0.000 0.801 21 E CB -0.139 29.561 29.700 -0.000 0.000 0.750 21 E HN 0.406 nan 8.360 nan 0.000 0.452 22 L N 0.394 121.479 121.223 -0.229 0.000 2.046 22 L HA -0.191 4.150 4.340 0.001 0.000 0.208 22 L C 2.656 179.433 176.870 -0.156 0.000 1.077 22 L CA 1.617 56.304 54.840 -0.254 0.000 0.747 22 L CB -0.580 41.279 42.059 -0.335 0.000 0.896 22 L HN 0.223 nan 8.230 nan 0.000 0.432 23 T N -0.371 114.121 114.554 -0.102 0.000 2.684 23 T HA -0.263 4.087 4.350 0.001 0.000 0.267 23 T C 1.790 176.452 174.700 -0.062 0.000 1.036 23 T CA 1.913 63.977 62.100 -0.059 0.000 1.148 23 T CB -0.268 68.583 68.868 -0.029 0.000 0.863 23 T HN 0.534 nan 8.240 nan 0.000 0.436 24 Q N 0.541 120.306 119.800 -0.059 0.000 2.123 24 Q HA -0.008 4.333 4.340 0.001 0.000 0.199 24 Q C 2.256 178.222 176.000 -0.057 0.000 0.966 24 Q CA 0.847 56.620 55.803 -0.050 0.000 0.845 24 Q CB -0.208 28.508 28.738 -0.037 0.000 0.907 24 Q HN 0.297 nan 8.270 nan 0.000 0.439 25 Q N 0.725 120.483 119.800 -0.070 0.000 2.172 25 Q HA 0.043 4.383 4.340 0.001 0.000 0.200 25 Q C 2.163 178.115 176.000 -0.080 0.000 0.964 25 Q CA 0.934 56.697 55.803 -0.068 0.000 0.855 25 Q CB 0.027 28.719 28.738 -0.076 0.000 0.918 25 Q HN 0.470 nan 8.270 nan 0.000 0.444 26 L N -0.005 121.147 121.223 -0.118 0.000 2.156 26 L HA -0.077 4.263 4.340 0.001 0.000 0.208 26 L C 2.404 179.223 176.870 -0.086 0.000 1.095 26 L CA 0.765 55.522 54.840 -0.137 0.000 0.770 26 L CB -0.530 41.421 42.059 -0.181 0.000 0.914 26 L HN 0.091 nan 8.230 nan 0.000 0.439 27 A N -0.132 122.645 122.820 -0.072 0.000 1.865 27 A HA -0.311 4.009 4.320 0.001 0.000 0.217 27 A C 2.202 179.754 177.584 -0.053 0.000 1.191 27 A CA 2.072 54.069 52.037 -0.067 0.000 0.623 27 A CB -0.591 18.365 19.000 -0.073 0.000 0.826 27 A HN 0.387 nan 8.150 nan 0.000 0.444 28 Q N -0.202 119.573 119.800 -0.042 0.000 2.050 28 Q HA -0.054 4.287 4.340 0.001 0.000 0.202 28 Q C 2.036 178.038 176.000 0.002 0.000 0.980 28 Q CA 2.391 58.179 55.803 -0.025 0.000 0.840 28 Q CB -0.623 28.101 28.738 -0.023 0.000 0.898 28 Q HN 0.559 nan 8.270 nan 0.000 0.424 29 A N -0.644 122.190 122.820 0.024 0.000 1.930 29 A HA -0.120 4.200 4.320 0.001 0.000 0.217 29 A C 2.211 179.907 177.584 0.186 0.000 1.175 29 A CA 2.006 54.112 52.037 0.115 0.000 0.627 29 A CB -0.960 18.144 19.000 0.173 0.000 0.815 29 A HN 0.611 nan 8.150 nan 0.000 0.443 30 T N -4.868 109.745 114.554 0.098 0.000 3.081 30 T HA 0.388 4.738 4.350 0.001 0.000 0.255 30 T C 1.494 176.220 174.700 0.043 0.000 1.113 30 T CA 1.143 63.303 62.100 0.099 0.000 1.082 30 T CB 0.152 69.021 68.868 0.001 0.000 0.939 30 T HN 1.678 nan 8.240 nan 0.000 0.506 31 G N 1.450 110.253 108.800 0.005 0.000 2.176 31 G HA2 -0.221 3.740 3.960 0.001 0.000 0.253 31 G HA3 -0.221 3.740 3.960 0.001 0.000 0.253 31 G C 0.090 174.949 174.900 -0.068 0.000 0.979 31 G CA 0.093 45.178 45.100 -0.025 0.000 0.641 31 G HN 0.599 nan 8.290 nan 0.000 0.530 32 K N 1.255 121.606 120.400 -0.082 0.000 2.118 32 K HA 0.474 4.794 4.320 0.001 0.000 0.264 32 K C -2.185 174.253 176.600 -0.269 0.000 1.000 32 K CA -1.993 54.190 56.287 -0.173 0.000 0.929 32 K CB 0.970 33.429 32.500 -0.069 0.000 1.021 32 K HN 0.176 nan 8.250 nan 0.000 0.463 33 P HA 0.110 nan 4.420 nan 0.000 0.271 33 P C -2.143 174.982 177.300 -0.291 0.000 1.218 33 P CA -1.304 61.542 63.100 -0.424 0.000 0.780 33 P CB 0.050 31.395 31.700 -0.592 0.000 0.901 34 P HA -0.151 nan 4.420 nan 0.000 0.221 34 P C 1.667 178.952 177.300 -0.024 0.000 1.145 34 P CA 1.336 64.392 63.100 -0.073 0.000 0.795 34 P CB -0.081 31.588 31.700 -0.052 0.000 0.775 35 Q N -1.632 118.150 119.800 -0.031 0.000 2.291 35 Q HA -0.187 4.153 4.340 0.001 0.000 0.206 35 Q C 1.165 177.292 176.000 0.211 0.000 0.976 35 Q CA 1.195 57.047 55.803 0.081 0.000 0.875 35 Q CB -0.242 28.554 28.738 0.096 0.000 0.927 35 Q HN 0.226 nan 8.270 nan 0.000 0.450 36 Y N -0.237 120.011 120.300 -0.087 0.000 2.519 36 Y HA 0.089 4.639 4.550 0.001 0.000 0.287 36 Y C 0.607 176.447 175.900 -0.100 0.000 1.128 36 Y CA -0.308 57.706 58.100 -0.142 0.000 1.282 36 Y CB 0.394 38.742 38.460 -0.187 0.000 1.027 36 Y HN 0.025 nan 8.280 nan 0.000 0.551 37 I N 0.928 121.556 120.570 0.097 0.000 2.371 37 I HA 0.331 4.501 4.170 0.001 0.000 0.290 37 I C 0.430 176.580 176.117 0.055 0.000 1.028 37 I CA -0.894 60.438 61.300 0.053 0.000 1.345 37 I CB 0.322 38.333 38.000 0.017 0.000 1.407 37 I HN -0.101 nan 8.210 nan 0.000 0.501 38 A N 7.256 130.113 122.820 0.063 0.000 2.317 38 A HA 0.798 5.119 4.320 0.001 0.000 0.327 38 A C -0.360 177.285 177.584 0.102 0.000 1.178 38 A CA -0.485 51.594 52.037 0.070 0.000 0.817 38 A CB 1.543 20.580 19.000 0.061 0.000 1.189 38 A HN 0.606 nan 8.150 nan 0.000 0.489 39 V N 0.093 120.068 119.914 0.103 0.000 2.876 39 V HA 0.763 4.883 4.120 0.001 0.000 0.312 39 V C -0.658 175.537 176.094 0.167 0.000 1.085 39 V CA -0.552 61.836 62.300 0.147 0.000 0.945 39 V CB 1.599 33.490 31.823 0.114 0.000 1.017 39 V HN 1.080 nan 8.190 nan 0.000 0.428 40 H N 1.766 120.847 119.070 0.018 0.000 3.096 40 H HA 0.743 5.299 4.556 0.001 0.000 0.335 40 H C -2.169 173.153 175.328 -0.009 0.000 0.990 40 H CA -0.574 55.474 56.048 -0.001 0.000 1.393 40 H CB 2.274 32.022 29.762 -0.023 0.000 1.742 40 H HN 0.709 nan 8.280 nan 0.000 0.501 41 V N 6.261 126.260 119.914 0.142 0.000 2.448 41 V HA 0.247 4.368 4.120 0.001 0.000 0.295 41 V C -0.387 175.708 176.094 0.002 0.000 1.025 41 V CA -0.701 61.633 62.300 0.056 0.000 0.859 41 V CB 1.642 33.599 31.823 0.225 0.000 0.988 41 V HN 0.536 nan 8.190 nan 0.000 0.431 42 V N 7.560 127.414 119.914 -0.100 0.000 2.305 42 V HA 0.381 4.501 4.120 0.001 0.000 0.275 42 V C -2.122 173.955 176.094 -0.027 0.000 1.020 42 V CA -1.401 60.852 62.300 -0.078 0.000 0.811 42 V CB 1.358 33.075 31.823 -0.176 0.000 1.031 42 V HN 0.700 nan 8.190 nan 0.000 0.439 43 P HA 0.344 nan 4.420 nan 0.000 0.282 43 P C -0.169 177.131 177.300 -0.000 0.000 1.287 43 P CA -0.028 63.073 63.100 0.001 0.000 0.792 43 P CB 0.744 32.448 31.700 0.007 0.000 1.163 44 D N -2.789 117.609 120.400 -0.003 0.000 2.945 44 D HA -0.112 4.529 4.640 0.001 0.000 0.225 44 D C -0.128 176.173 176.300 0.001 0.000 1.158 44 D CA 1.040 55.039 54.000 -0.001 0.000 0.805 44 D CB -0.797 40.005 40.800 0.003 0.000 1.098 44 D HN 0.389 nan 8.370 nan 0.000 0.426 45 Q N 0.042 119.842 119.800 -0.001 0.000 2.299 45 Q HA 0.374 4.714 4.340 0.001 0.000 0.246 45 Q C 0.341 176.345 176.000 0.006 0.000 0.935 45 Q CA -0.624 55.180 55.803 0.002 0.000 0.887 45 Q CB 1.244 29.981 28.738 -0.002 0.000 1.223 45 Q HN 0.229 nan 8.270 nan 0.000 0.439 46 L N 4.755 125.983 121.223 0.008 0.000 2.312 46 L HA 0.297 4.638 4.340 0.001 0.000 0.287 46 L C -0.581 176.299 176.870 0.016 0.000 1.091 46 L CA 0.564 55.411 54.840 0.011 0.000 0.846 46 L CB -0.501 41.563 42.059 0.009 0.000 1.219 46 L HN 0.593 nan 8.230 nan 0.000 0.439 47 M N 3.549 123.162 119.600 0.022 0.000 2.622 47 M HA 0.950 5.430 4.480 0.001 0.000 0.276 47 M C -1.263 175.064 176.300 0.045 0.000 1.265 47 M CA -0.841 54.479 55.300 0.034 0.000 0.850 47 M CB 1.993 34.620 32.600 0.045 0.000 1.720 47 M HN 0.358 nan 8.290 nan 0.000 0.465 48 A N 1.177 124.031 122.820 0.055 0.000 2.475 48 A HA 0.907 5.228 4.320 0.001 0.000 0.301 48 A C -2.226 175.426 177.584 0.114 0.000 1.059 48 A CA -0.522 51.558 52.037 0.073 0.000 0.710 48 A CB 1.879 20.904 19.000 0.042 0.000 1.288 48 A HN 0.802 nan 8.150 nan 0.000 0.408 49 F N 1.404 121.336 119.950 -0.029 0.000 2.507 49 F HA 0.549 5.079 4.527 0.004 0.000 0.328 49 F C 1.003 176.780 175.800 -0.039 0.000 1.136 49 F CA 0.347 58.316 58.000 -0.051 0.000 0.930 49 F CB 1.844 40.780 39.000 -0.108 0.000 1.166 49 F HN 1.469 nan 8.300 nan 0.000 0.436 50 G N 3.315 112.116 108.800 0.002 0.000 2.225 50 G HA2 0.029 3.990 3.960 0.001 0.000 0.267 50 G HA3 0.029 3.990 3.960 0.001 0.000 0.267 50 G C 1.113 176.048 174.900 0.059 0.000 1.024 50 G CA 0.729 45.867 45.100 0.063 0.000 0.784 50 G HN 2.217 nan 8.290 nan 0.000 0.507 51 G N -2.064 106.758 108.800 0.037 0.000 2.176 51 G HA2 0.049 4.009 3.960 0.001 0.000 0.253 51 G HA3 0.049 4.009 3.960 0.001 0.000 0.253 51 G C 0.558 175.482 174.900 0.041 0.000 0.979 51 G CA 1.463 46.581 45.100 0.030 0.000 0.641 51 G HN 2.293 nan 8.290 nan 0.000 0.530 52 S N -0.281 115.457 115.700 0.064 0.000 2.537 52 S HA 0.688 5.158 4.470 0.001 0.000 0.301 52 S C 1.003 175.635 174.600 0.054 0.000 1.092 52 S CA 0.751 58.982 58.200 0.051 0.000 1.048 52 S CB 1.740 64.969 63.200 0.048 0.000 1.053 52 S HN 1.389 nan 8.310 nan 0.000 0.501 53 S N 2.366 118.085 115.700 0.032 0.000 2.561 53 S HA 0.314 4.784 4.470 0.001 0.000 0.245 53 S C 0.093 174.699 174.600 0.010 0.000 1.001 53 S CA -0.628 57.588 58.200 0.026 0.000 1.002 53 S CB -0.183 63.028 63.200 0.019 0.000 0.805 53 S HN 0.697 nan 8.310 nan 0.000 0.458 54 E N 2.970 123.171 120.200 0.003 0.000 2.428 54 E HA 0.229 4.579 4.350 0.001 0.000 0.257 54 E C -2.535 174.047 176.600 -0.029 0.000 1.197 54 E CA -1.975 54.415 56.400 -0.017 0.000 0.974 54 E CB -0.353 29.329 29.700 -0.028 0.000 0.976 54 E HN 0.199 nan 8.360 nan 0.000 0.463 55 P HA -0.061 nan 4.420 nan 0.000 0.262 55 P C -0.494 176.758 177.300 -0.081 0.000 1.182 55 P CA 0.343 63.411 63.100 -0.052 0.000 0.761 55 P CB 0.266 31.932 31.700 -0.057 0.000 0.795 56 C N 1.296 120.560 119.300 -0.060 0.000 3.332 56 C HA 0.956 5.416 4.460 0.001 0.000 0.329 56 C C -1.157 173.818 174.990 -0.026 0.000 1.434 56 C CA -1.030 57.935 59.018 -0.089 0.000 1.314 56 C CB 1.227 28.943 27.740 -0.041 0.000 1.664 56 C HN 0.657 nan 8.230 nan 0.000 0.457 57 A N 0.798 123.612 122.820 -0.010 0.000 2.520 57 A HA 0.817 5.137 4.320 0.001 0.000 0.298 57 A C -1.571 176.067 177.584 0.089 0.000 1.051 57 A CA -0.454 51.604 52.037 0.036 0.000 0.690 57 A CB 1.015 20.039 19.000 0.041 0.000 1.281 57 A HN 1.094 nan 8.150 nan 0.000 0.402 58 L N 1.477 122.748 121.223 0.080 0.000 2.325 58 L HA 0.585 4.925 4.340 0.001 0.000 0.281 58 L C -0.776 176.102 176.870 0.013 0.000 1.004 58 L CA -0.521 54.382 54.840 0.106 0.000 0.823 58 L CB 1.524 43.647 42.059 0.108 0.000 1.236 58 L HN 0.782 nan 8.230 nan 0.000 0.415 59 C N 1.014 120.317 119.300 0.006 0.000 2.848 59 C HA 0.852 5.313 4.460 0.001 0.000 0.317 59 C C 0.116 175.038 174.990 -0.114 0.000 1.260 59 C CA -0.768 58.171 59.018 -0.133 0.000 1.656 59 C CB 2.038 29.734 27.740 -0.073 0.000 2.174 59 C HN 0.857 nan 8.230 nan 0.000 0.479 60 S N 0.649 116.236 115.700 -0.187 0.000 2.541 60 S HA 0.812 5.283 4.470 0.001 0.000 0.280 60 S C -1.436 173.183 174.600 0.032 0.000 1.112 60 S CA -0.587 57.588 58.200 -0.042 0.000 0.925 60 S CB 1.554 64.823 63.200 0.116 0.000 1.067 60 S HN 0.734 nan 8.310 nan 0.000 0.479 61 L N 2.329 123.585 121.223 0.055 0.000 2.376 61 L HA 0.646 4.987 4.340 0.001 0.000 0.275 61 L C -1.629 175.326 176.870 0.142 0.000 0.987 61 L CA -0.194 54.775 54.840 0.216 0.000 0.828 61 L CB 1.226 43.425 42.059 0.234 0.000 1.249 61 L HN 0.942 nan 8.230 nan 0.000 0.409 62 H N 2.507 121.698 119.070 0.201 0.000 2.457 62 H HA 0.814 5.370 4.556 0.001 0.000 0.335 62 H C -0.718 174.677 175.328 0.112 0.000 1.115 62 H CA -0.323 55.833 56.048 0.180 0.000 1.219 62 H CB 1.878 31.687 29.762 0.078 0.000 1.471 62 H HN 0.576 nan 8.280 nan 0.000 0.491 63 S N 2.308 118.135 115.700 0.212 0.000 2.533 63 S HA 0.397 4.867 4.470 0.001 0.000 0.271 63 S C -1.020 173.636 174.600 0.093 0.000 1.143 63 S CA -0.793 57.474 58.200 0.111 0.000 0.891 63 S CB 0.687 63.934 63.200 0.078 0.000 1.105 63 S HN 0.558 nan 8.310 nan 0.000 0.468 64 I N 4.597 125.183 120.570 0.026 0.000 2.329 64 I HA 0.470 4.640 4.170 0.001 0.000 0.295 64 I C 1.176 177.305 176.117 0.020 0.000 1.109 64 I CA 0.742 62.052 61.300 0.016 0.000 1.297 64 I CB -0.326 37.639 38.000 -0.057 0.000 1.433 64 I HN 1.025 nan 8.210 nan 0.000 0.509 65 G N 5.695 114.524 108.800 0.048 0.000 2.750 65 G HA2 -0.246 3.714 3.960 0.001 0.000 0.228 65 G HA3 -0.246 3.714 3.960 0.001 0.000 0.228 65 G C 0.315 175.257 174.900 0.069 0.000 1.367 65 G CA -0.478 44.650 45.100 0.047 0.000 0.871 65 G HN 0.622 nan 8.290 nan 0.000 0.560 66 K N -2.335 118.105 120.400 0.067 0.000 3.209 66 K HA -0.171 4.149 4.320 0.001 0.000 0.289 66 K C 0.411 177.114 176.600 0.172 0.000 1.191 66 K CA 1.717 58.070 56.287 0.109 0.000 0.851 66 K CB -1.769 30.817 32.500 0.143 0.000 1.242 66 K HN 0.951 nan 8.250 nan 0.000 0.480 67 I N 0.306 120.939 120.570 0.106 0.000 2.406 67 I HA 0.682 4.852 4.170 0.001 0.000 0.290 67 I C 0.963 177.077 176.117 -0.005 0.000 0.999 67 I CA -0.091 61.263 61.300 0.089 0.000 1.124 67 I CB 1.613 39.680 38.000 0.111 0.000 1.289 67 I HN 0.274 nan 8.210 nan 0.000 0.441 68 G N 3.139 111.889 108.800 -0.084 0.000 2.349 68 G HA2 0.410 4.370 3.960 0.001 0.000 0.294 68 G HA3 0.410 4.370 3.960 0.001 0.000 0.294 68 G C 0.386 175.196 174.900 -0.150 0.000 1.380 68 G CA -0.095 44.947 45.100 -0.096 0.000 0.811 68 G HN 0.695 nan 8.290 nan 0.000 0.519 69 G N 0.242 108.974 108.800 -0.112 0.000 2.679 69 G HA2 0.114 4.074 3.960 0.001 0.000 0.217 69 G HA3 0.114 4.074 3.960 0.001 0.000 0.217 69 G C 2.085 176.894 174.900 -0.151 0.000 1.267 69 G CA 2.995 48.028 45.100 -0.112 0.000 0.799 69 G HN 1.723 nan 8.290 nan 0.000 0.606 70 A N -0.163 122.570 122.820 -0.145 0.000 1.930 70 A HA -0.037 4.284 4.320 0.001 0.000 0.217 70 A C 2.383 179.812 177.584 -0.259 0.000 1.175 70 A CA 2.004 53.944 52.037 -0.162 0.000 0.627 70 A CB -0.434 18.490 19.000 -0.127 0.000 0.815 70 A HN 0.522 nan 8.150 nan 0.000 0.443 71 Q N -0.306 119.300 119.800 -0.324 0.000 2.084 71 Q HA -0.171 4.170 4.340 0.001 0.000 0.202 71 Q C 1.717 177.192 176.000 -0.874 0.000 0.978 71 Q CA 1.532 56.989 55.803 -0.576 0.000 0.844 71 Q CB -0.205 28.247 28.738 -0.477 0.000 0.898 71 Q HN 0.621 nan 8.270 nan 0.000 0.426 72 N N 0.334 118.674 118.700 -0.600 0.000 2.270 72 N HA -0.073 4.668 4.740 0.001 0.000 0.181 72 N C 1.454 176.728 175.510 -0.393 0.000 1.016 72 N CA 0.897 53.536 53.050 -0.685 0.000 0.870 72 N CB -0.075 37.980 38.487 -0.719 0.000 0.979 72 N HN 0.184 nan 8.380 nan 0.000 0.431 73 R N 0.017 120.361 120.500 -0.259 0.000 2.092 73 R HA 0.011 4.352 4.340 0.001 0.000 0.231 73 R C 2.184 178.418 176.300 -0.110 0.000 1.119 73 R CA 0.999 57.026 56.100 -0.121 0.000 0.970 73 R CB -0.317 29.925 30.300 -0.097 0.000 0.864 73 R HN 0.141 nan 8.270 nan 0.000 0.440 74 S N -0.042 115.528 115.700 -0.217 0.000 2.355 74 S HA -0.139 4.331 4.470 0.001 0.000 0.222 74 S C 1.730 176.292 174.600 -0.063 0.000 1.031 74 S CA 0.999 59.093 58.200 -0.176 0.000 0.993 74 S CB -0.176 62.860 63.200 -0.273 0.000 0.859 74 S HN 0.272 nan 8.310 nan 0.000 0.453 75 Y N 2.125 122.389 120.300 -0.059 0.000 2.165 75 Y HA -0.040 4.511 4.550 0.000 0.000 0.286 75 Y C 3.058 179.010 175.900 0.087 0.000 1.155 75 Y CA 0.936 59.039 58.100 0.006 0.000 1.164 75 Y CB -1.249 37.239 38.460 0.046 0.000 0.978 75 Y HN 0.241 nan 8.280 nan 0.000 0.513 76 S N -0.368 115.499 115.700 0.279 0.000 2.383 76 S HA -0.189 4.281 4.470 0.001 0.000 0.227 76 S C 2.066 176.751 174.600 0.141 0.000 1.026 76 S CA 1.381 59.735 58.200 0.256 0.000 0.981 76 S CB -0.200 63.144 63.200 0.239 0.000 0.818 76 S HN 0.431 nan 8.310 nan 0.000 0.472 77 K N 0.830 121.283 120.400 0.087 0.000 2.057 77 K HA -0.076 4.244 4.320 0.001 0.000 0.206 77 K C 2.170 178.802 176.600 0.052 0.000 1.050 77 K CA 1.050 57.369 56.287 0.053 0.000 0.935 77 K CB -0.275 32.239 32.500 0.023 0.000 0.715 77 K HN 0.231 nan 8.250 nan 0.000 0.439 78 L N 1.425 122.683 121.223 0.059 0.000 1.989 78 L HA -0.154 4.186 4.340 0.001 0.000 0.211 78 L C 1.934 178.821 176.870 0.028 0.000 1.071 78 L CA 1.671 56.535 54.840 0.040 0.000 0.749 78 L CB -0.374 41.714 42.059 0.049 0.000 0.890 78 L HN 0.222 nan 8.230 nan 0.000 0.431 79 L N -1.715 119.529 121.223 0.035 0.000 2.095 79 L HA -0.189 4.152 4.340 0.001 0.000 0.204 79 L C 2.592 179.513 176.870 0.086 0.000 1.080 79 L CA 1.012 55.857 54.840 0.008 0.000 0.759 79 L CB -0.710 41.334 42.059 -0.025 0.000 0.914 79 L HN 0.362 nan 8.230 nan 0.000 0.439 80 C N 0.208 119.565 119.300 0.095 0.000 2.425 80 C HA -0.105 4.355 4.460 0.001 0.000 0.277 80 C C 2.913 177.940 174.990 0.062 0.000 1.280 80 C CA 0.926 59.992 59.018 0.081 0.000 1.744 80 C CB -1.519 26.262 27.740 0.068 0.000 1.989 80 C HN 0.708 nan 8.230 nan 0.000 0.491 81 G N 0.289 109.121 108.800 0.054 0.000 2.418 81 G HA2 -0.175 3.786 3.960 0.001 0.000 0.217 81 G HA3 -0.175 3.786 3.960 0.001 0.000 0.217 81 G C 1.560 176.497 174.900 0.061 0.000 1.158 81 G CA 0.638 45.764 45.100 0.044 0.000 0.771 81 G HN 0.527 nan 8.290 nan 0.000 0.545 82 L N -0.168 121.105 121.223 0.083 0.000 2.056 82 L HA 0.049 4.389 4.340 0.001 0.000 0.207 82 L C 2.873 179.858 176.870 0.191 0.000 1.078 82 L CA 0.477 55.401 54.840 0.140 0.000 0.749 82 L CB -0.313 41.829 42.059 0.138 0.000 0.901 82 L HN 0.182 nan 8.230 nan 0.000 0.433 83 L N -0.671 120.655 121.223 0.173 0.000 2.141 83 L HA -0.143 4.198 4.340 0.001 0.000 0.209 83 L C 2.815 179.713 176.870 0.047 0.000 1.094 83 L CA 0.937 55.864 54.840 0.146 0.000 0.763 83 L CB -0.663 41.483 42.059 0.144 0.000 0.908 83 L HN 0.227 nan 8.230 nan 0.000 0.437 84 A N -0.119 122.723 122.820 0.037 0.000 1.872 84 A HA -0.226 4.094 4.320 0.001 0.000 0.214 84 A C 2.280 179.864 177.584 -0.001 0.000 1.187 84 A CA 1.653 53.692 52.037 0.004 0.000 0.614 84 A CB -0.408 18.594 19.000 0.003 0.000 0.826 84 A HN 0.436 nan 8.150 nan 0.000 0.442 85 E N -0.888 119.324 120.200 0.020 0.000 2.046 85 E HA -0.178 4.172 4.350 0.001 0.000 0.190 85 E C 2.142 178.741 176.600 -0.002 0.000 0.982 85 E CA 0.850 57.259 56.400 0.015 0.000 0.800 85 E CB 0.012 29.733 29.700 0.035 0.000 0.756 85 E HN 0.325 nan 8.360 nan 0.000 0.449 86 R N -0.211 120.288 120.500 -0.001 0.000 2.112 86 R HA 0.128 4.468 4.340 0.001 0.000 0.216 86 R C 2.070 178.251 176.300 -0.199 0.000 1.080 86 R CA 0.599 56.649 56.100 -0.084 0.000 0.996 86 R CB -0.052 30.212 30.300 -0.060 0.000 0.902 86 R HN 0.290 nan 8.270 nan 0.000 0.449 87 L N 0.024 121.139 121.223 -0.179 0.000 2.766 87 L HA 0.318 4.658 4.340 0.001 0.000 0.242 87 L C -0.004 176.805 176.870 -0.101 0.000 1.136 87 L CA -0.179 54.550 54.840 -0.186 0.000 0.933 87 L CB 0.251 42.187 42.059 -0.204 0.000 1.241 87 L HN 0.049 nan 8.230 nan 0.000 0.522 88 R N 0.728 121.186 120.500 -0.070 0.000 3.525 88 R HA -0.149 4.192 4.340 0.001 0.000 0.276 88 R C -0.345 175.922 176.300 -0.055 0.000 1.116 88 R CA 0.514 56.582 56.100 -0.053 0.000 0.745 88 R CB -2.134 28.134 30.300 -0.053 0.000 1.185 88 R HN 0.313 nan 8.270 nan 0.000 0.454 89 I N 0.337 120.875 120.570 -0.052 0.000 2.331 89 I HA 0.111 4.281 4.170 0.001 0.000 0.292 89 I C 1.059 177.133 176.117 -0.072 0.000 0.998 89 I CA -0.355 60.906 61.300 -0.065 0.000 1.267 89 I CB 1.774 39.740 38.000 -0.056 0.000 1.386 89 I HN 0.036 nan 8.210 nan 0.000 0.476 90 S N 7.102 122.741 115.700 -0.101 0.000 2.549 90 S HA 0.163 4.633 4.470 0.001 0.000 0.283 90 S C -1.465 173.057 174.600 -0.131 0.000 1.320 90 S CA -1.041 57.095 58.200 -0.106 0.000 1.058 90 S CB 0.851 63.977 63.200 -0.123 0.000 0.882 90 S HN 0.372 nan 8.310 nan 0.000 0.498 91 P HA -0.102 nan 4.420 nan 0.000 0.219 91 P C 0.609 177.834 177.300 -0.126 0.000 1.146 91 P CA 0.999 64.056 63.100 -0.072 0.000 0.808 91 P CB -0.052 31.633 31.700 -0.024 0.000 0.779 92 D N -1.411 118.892 120.400 -0.162 0.000 2.336 92 D HA -0.075 4.565 4.640 0.001 0.000 0.229 92 D C 0.903 176.886 176.300 -0.529 0.000 1.061 92 D CA 0.344 54.220 54.000 -0.206 0.000 0.875 92 D CB -0.545 40.187 40.800 -0.113 0.000 0.904 92 D HN 0.166 nan 8.370 nan 0.000 0.525 93 R N -0.004 120.093 120.500 -0.671 0.000 2.700 93 R HA 0.333 4.674 4.340 0.001 0.000 0.399 93 R C -0.870 174.884 176.300 -0.910 0.000 1.115 93 R CA -0.261 55.050 56.100 -1.316 0.000 1.058 93 R CB 1.450 31.271 30.300 -0.799 0.000 1.389 93 R HN -0.012 nan 8.270 nan 0.000 0.582 94 V N 1.255 120.852 119.914 -0.528 0.000 2.588 94 V HA 0.389 4.509 4.120 0.001 0.000 0.304 94 V C -1.045 175.066 176.094 0.029 0.000 1.042 94 V CA -0.882 61.327 62.300 -0.151 0.000 0.877 94 V CB 1.847 33.653 31.823 -0.028 0.000 0.996 94 V HN 0.084 nan 8.190 nan 0.000 0.425 95 Y N 4.348 124.767 120.300 0.199 0.000 2.393 95 Y HA 0.704 5.253 4.550 -0.001 0.000 0.341 95 Y C -0.003 175.930 175.900 0.054 0.000 0.988 95 Y CA -1.653 56.539 58.100 0.153 0.000 1.078 95 Y CB 1.923 40.480 38.460 0.161 0.000 1.203 95 Y HN 0.439 nan 8.280 nan 0.000 0.453 96 I N 3.867 124.535 120.570 0.164 0.000 2.439 96 I HA 0.299 4.469 4.170 0.001 0.000 0.285 96 I C -0.762 175.166 176.117 -0.315 0.000 1.021 96 I CA -0.778 60.466 61.300 -0.094 0.000 1.091 96 I CB 1.286 39.184 38.000 -0.169 0.000 1.242 96 I HN 0.468 nan 8.210 nan 0.000 0.439 97 N N 5.663 124.188 118.700 -0.292 0.000 2.419 97 N HA 0.301 5.041 4.740 0.001 0.000 0.264 97 N C -1.182 173.989 175.510 -0.565 0.000 1.031 97 N CA -0.191 52.631 53.050 -0.380 0.000 0.951 97 N CB 0.925 39.267 38.487 -0.240 0.000 1.101 97 N HN 0.327 nan 8.380 nan 0.000 0.488 98 Y N 1.782 121.892 120.300 -0.316 0.000 2.330 98 Y HA 0.324 4.875 4.550 0.000 0.000 0.336 98 Y C -0.396 175.218 175.900 -0.477 0.000 1.036 98 Y CA -0.467 57.495 58.100 -0.229 0.000 1.125 98 Y CB 0.839 39.267 38.460 -0.054 0.000 1.194 98 Y HN 0.372 nan 8.280 nan 0.000 0.469 99 Y N 1.373 121.665 120.300 -0.013 0.000 2.326 99 Y HA 0.217 4.767 4.550 0.000 0.000 0.329 99 Y C -0.429 175.506 175.900 0.058 0.000 0.973 99 Y CA -1.387 56.692 58.100 -0.035 0.000 1.162 99 Y CB 1.324 39.661 38.460 -0.205 0.000 1.147 99 Y HN 0.503 nan 8.280 nan 0.000 0.456 100 D N 4.397 124.909 120.400 0.187 0.000 2.365 100 D HA 0.170 4.810 4.640 0.001 0.000 0.237 100 D C -0.541 175.856 176.300 0.163 0.000 1.190 100 D CA -0.092 53.998 54.000 0.150 0.000 0.867 100 D CB 0.543 41.401 40.800 0.098 0.000 1.050 100 D HN 0.305 nan 8.370 nan 0.000 0.491 101 M N 2.664 122.365 119.600 0.168 0.000 2.216 101 M HA 0.200 4.681 4.480 0.001 0.000 0.356 101 M C 0.357 176.724 176.300 0.111 0.000 1.205 101 M CA -0.641 54.753 55.300 0.157 0.000 1.122 101 M CB 0.479 33.181 32.600 0.170 0.000 1.571 101 M HN 0.293 nan 8.290 nan 0.000 0.464 102 N N 0.942 119.703 118.700 0.102 0.000 2.513 102 N HA 0.282 5.022 4.740 0.001 0.000 0.268 102 N C 0.962 176.532 175.510 0.101 0.000 1.180 102 N CA 0.116 53.217 53.050 0.086 0.000 0.948 102 N CB 1.065 39.597 38.487 0.074 0.000 1.083 102 N HN 0.728 nan 8.380 nan 0.000 0.455 103 A N 3.361 126.242 122.820 0.101 0.000 2.024 103 A HA -0.147 4.173 4.320 0.001 0.000 0.220 103 A C 2.000 179.680 177.584 0.161 0.000 1.164 103 A CA 1.847 53.975 52.037 0.152 0.000 0.643 103 A CB -0.955 18.130 19.000 0.141 0.000 0.806 103 A HN 0.797 nan 8.150 nan 0.000 0.451 104 A N -0.402 122.481 122.820 0.105 0.000 2.119 104 A HA -0.050 4.270 4.320 0.001 0.000 0.217 104 A C 1.431 179.055 177.584 0.067 0.000 1.153 104 A CA 1.189 53.271 52.037 0.076 0.000 0.692 104 A CB -0.531 18.502 19.000 0.056 0.000 0.799 104 A HN 0.700 nan 8.150 nan 0.000 0.458 105 N N -0.799 117.950 118.700 0.081 0.000 2.251 105 N HA 0.258 4.998 4.740 0.001 0.000 0.217 105 N C -1.100 174.457 175.510 0.078 0.000 1.124 105 N CA -0.165 52.925 53.050 0.066 0.000 0.843 105 N CB 1.152 39.678 38.487 0.066 0.000 1.024 105 N HN 0.135 nan 8.380 nan 0.000 0.501 106 V N 0.930 120.916 119.914 0.121 0.000 2.376 106 V HA 0.508 4.628 4.120 0.001 0.000 0.287 106 V C 0.500 176.654 176.094 0.100 0.000 1.015 106 V CA -0.979 61.415 62.300 0.158 0.000 0.834 106 V CB 1.305 33.311 31.823 0.305 0.000 1.001 106 V HN 0.116 nan 8.190 nan 0.000 0.428 107 G N 3.210 112.034 108.800 0.040 0.000 2.377 107 G HA2 0.556 4.516 3.960 0.001 0.000 0.299 107 G HA3 0.556 4.516 3.960 0.001 0.000 0.299 107 G C -1.541 173.371 174.900 0.019 0.000 1.150 107 G CA -0.389 44.694 45.100 -0.029 0.000 0.847 107 G HN 0.831 nan 8.290 nan 0.000 0.501 108 W N 2.302 123.396 121.300 -0.343 0.000 3.953 108 W HA 0.395 5.055 4.660 0.000 0.000 0.286 108 W C -0.138 176.207 176.519 -0.289 0.000 1.256 108 W CA -0.863 56.291 57.345 -0.319 0.000 1.244 108 W CB 0.484 29.658 29.460 -0.477 0.000 1.262 108 W HN 0.818 nan 8.180 nan 0.000 0.522 109 N N 5.462 123.581 118.700 -0.969 0.000 2.727 109 N HA -0.291 4.449 4.740 0.001 0.000 0.251 109 N C 0.179 175.363 175.510 -0.544 0.000 1.040 109 N CA 1.337 53.781 53.050 -1.010 0.000 0.712 109 N CB -0.717 36.663 38.487 -1.844 0.000 0.912 109 N HN 0.789 nan 8.380 nan 0.000 0.545 110 N N -1.797 116.694 118.700 -0.349 0.000 2.909 110 N HA -0.174 4.567 4.740 0.001 0.000 0.242 110 N C -0.404 174.995 175.510 -0.186 0.000 0.975 110 N CA 1.527 54.442 53.050 -0.225 0.000 0.921 110 N CB -1.188 37.177 38.487 -0.203 0.000 1.112 110 N HN 0.623 nan 8.380 nan 0.000 0.581 111 S N -1.851 113.721 115.700 -0.213 0.000 2.929 111 S HA 0.742 5.213 4.470 0.001 0.000 0.311 111 S C -0.619 173.878 174.600 -0.173 0.000 1.213 111 S CA 0.313 58.417 58.200 -0.160 0.000 0.908 111 S CB 1.447 64.561 63.200 -0.143 0.000 1.287 111 S HN 0.358 nan 8.310 nan 0.000 0.594 112 T N -0.947 113.519 114.554 -0.146 0.000 2.910 112 T HA 0.658 5.008 4.350 0.001 0.000 0.287 112 T C -0.213 174.377 174.700 -0.183 0.000 1.050 112 T CA -0.420 61.583 62.100 -0.162 0.000 1.011 112 T CB 0.583 69.430 68.868 -0.035 0.000 1.195 112 T HN 0.323 nan 8.240 nan 0.000 0.540 113 F N 0.914 120.909 119.950 0.074 0.000 2.797 113 F HA 0.534 5.061 4.527 0.000 0.000 0.302 113 F C 1.769 177.589 175.800 0.034 0.000 1.130 113 F CA -0.396 57.633 58.000 0.049 0.000 1.387 113 F CB -0.799 38.199 39.000 -0.004 0.000 1.107 113 F HN 0.818 nan 8.300 nan 0.000 0.577 114 A N 0.000 122.915 122.820 0.159 0.000 2.254 114 A HA 0.000 4.320 4.320 0.001 0.000 0.244 114 A CA 0.000 52.101 52.037 0.107 0.000 0.836 114 A CB 0.000 19.043 19.000 0.072 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486