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 1ubp_1_A DATA FIRST_RESID 2 DATA SEQUENCE HLNPAEKEKL QIFLASELLL RRKARGLKLN YPEAVAIITS FIMEGARDGK DATA SEQUENCE TVAMLMEEGK HVLTRDDVME GVPEMIDDIQ AEATFPDGTK LVTVHNPIS 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.323 175.328 -0.008 0.000 0.993 2 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 2 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 3 L N 2.080 123.331 121.223 0.046 0.000 2.462 3 L HA 0.085 4.425 4.340 0.000 0.000 0.272 3 L C 0.802 177.684 176.870 0.020 0.000 1.166 3 L CA -0.072 54.785 54.840 0.027 0.000 0.880 3 L CB 0.191 42.255 42.059 0.009 0.000 1.142 3 L HN 0.494 nan 8.230 nan 0.000 0.473 4 N N 4.317 123.032 118.700 0.024 0.000 2.448 4 N HA 0.375 5.115 4.740 0.000 0.000 0.274 4 N C -2.248 173.269 175.510 0.012 0.000 1.239 4 N CA -2.032 51.029 53.050 0.018 0.000 0.982 4 N CB 0.023 38.525 38.487 0.024 0.000 1.199 4 N HN 0.073 nan 8.380 nan 0.000 0.576 5 P HA -0.059 nan 4.420 nan 0.000 0.215 5 P C 0.996 178.303 177.300 0.011 0.000 1.153 5 P CA 2.349 65.455 63.100 0.010 0.000 0.853 5 P CB -0.169 31.537 31.700 0.010 0.000 0.788 6 A N -0.154 122.674 122.820 0.012 0.000 1.930 6 A HA -0.214 4.106 4.320 0.000 0.000 0.217 6 A C 2.136 179.726 177.584 0.010 0.000 1.175 6 A CA 1.583 53.627 52.037 0.013 0.000 0.627 6 A CB -1.170 17.838 19.000 0.014 0.000 0.815 6 A HN 0.175 nan 8.150 nan 0.000 0.443 7 E N -0.076 120.129 120.200 0.007 0.000 2.077 7 E HA -0.199 4.151 4.350 0.000 0.000 0.193 7 E C 2.042 178.646 176.600 0.007 0.000 0.989 7 E CA 1.467 57.869 56.400 0.002 0.000 0.800 7 E CB -0.137 29.564 29.700 0.001 0.000 0.746 7 E HN 0.592 nan 8.360 nan 0.000 0.452 8 K N 0.774 121.181 120.400 0.010 0.000 2.057 8 K HA -0.150 4.170 4.320 0.000 0.000 0.207 8 K C 2.111 178.723 176.600 0.020 0.000 1.049 8 K CA 1.191 57.486 56.287 0.014 0.000 0.931 8 K CB -0.021 32.485 32.500 0.011 0.000 0.714 8 K HN 0.125 nan 8.250 nan 0.000 0.440 9 E N 0.886 121.097 120.200 0.019 0.000 2.077 9 E HA -0.186 4.164 4.350 0.000 0.000 0.193 9 E C 1.811 178.429 176.600 0.030 0.000 0.989 9 E CA 1.225 57.639 56.400 0.022 0.000 0.800 9 E CB 0.047 29.759 29.700 0.019 0.000 0.746 9 E HN 0.243 nan 8.360 nan 0.000 0.452 10 K N 0.519 120.936 120.400 0.027 0.000 2.288 10 K HA -0.031 4.290 4.320 0.000 0.000 0.201 10 K C 2.129 178.764 176.600 0.059 0.000 1.048 10 K CA 0.312 56.620 56.287 0.034 0.000 0.956 10 K CB 0.032 32.542 32.500 0.016 0.000 0.746 10 K HN 0.101 nan 8.250 nan 0.000 0.461 11 L N 1.044 122.301 121.223 0.056 0.000 2.079 11 L HA -0.234 4.106 4.340 0.000 0.000 0.210 11 L C 2.326 179.279 176.870 0.138 0.000 1.081 11 L CA 1.117 56.018 54.840 0.100 0.000 0.752 11 L CB -0.226 41.875 42.059 0.071 0.000 0.896 11 L HN 0.254 nan 8.230 nan 0.000 0.433 12 Q N -0.378 119.471 119.800 0.081 0.000 2.291 12 Q HA -0.107 4.233 4.340 0.000 0.000 0.205 12 Q C 2.186 178.217 176.000 0.051 0.000 0.970 12 Q CA 1.255 57.092 55.803 0.057 0.000 0.876 12 Q CB -0.081 28.678 28.738 0.034 0.000 0.935 12 Q HN 0.596 nan 8.270 nan 0.000 0.455 13 I N -0.138 120.473 120.570 0.069 0.000 2.202 13 I HA -0.240 3.930 4.170 0.000 0.000 0.242 13 I C 2.138 178.307 176.117 0.087 0.000 1.091 13 I CA 0.852 62.188 61.300 0.060 0.000 1.368 13 I CB -0.386 37.651 38.000 0.061 0.000 1.058 13 I HN 0.041 nan 8.210 nan 0.000 0.410 14 F N 1.747 121.692 119.950 -0.010 0.000 2.091 14 F HA -0.286 4.241 4.527 0.000 0.000 0.299 14 F C 2.207 178.004 175.800 -0.006 0.000 1.103 14 F CA 1.685 59.679 58.000 -0.009 0.000 1.228 14 F CB -0.478 38.514 39.000 -0.015 0.000 0.984 14 F HN -0.042 nan 8.300 nan 0.000 0.477 15 L N 0.989 122.133 121.223 -0.132 0.000 2.042 15 L HA -0.068 4.272 4.340 0.000 0.000 0.210 15 L C 2.473 179.224 176.870 -0.199 0.000 1.076 15 L CA 2.192 56.891 54.840 -0.235 0.000 0.749 15 L CB -1.549 40.476 42.059 -0.057 0.000 0.893 15 L HN 0.204 nan 8.230 nan 0.000 0.432 16 A N -1.697 121.059 122.820 -0.107 0.000 1.933 16 A HA -0.227 4.093 4.320 0.000 0.000 0.218 16 A C 2.539 180.060 177.584 -0.104 0.000 1.175 16 A CA 1.920 53.907 52.037 -0.082 0.000 0.628 16 A CB -1.071 17.902 19.000 -0.044 0.000 0.814 16 A HN 0.558 nan 8.150 nan 0.000 0.444 17 S N -0.692 114.934 115.700 -0.123 0.000 2.368 17 S HA -0.154 4.316 4.470 0.000 0.000 0.224 17 S C 1.912 176.409 174.600 -0.172 0.000 1.029 17 S CA 1.424 59.557 58.200 -0.112 0.000 0.988 17 S CB -0.372 62.795 63.200 -0.055 0.000 0.838 17 S HN 0.556 nan 8.310 nan 0.000 0.462 18 E N 1.008 121.013 120.200 -0.325 0.000 2.085 18 E HA -0.137 4.213 4.350 0.000 0.000 0.194 18 E C 2.099 178.598 176.600 -0.168 0.000 0.994 18 E CA 1.048 57.267 56.400 -0.301 0.000 0.801 18 E CB -0.682 28.735 29.700 -0.471 0.000 0.743 18 E HN 0.512 nan 8.360 nan 0.000 0.453 19 L N 1.270 122.404 121.223 -0.147 0.000 2.012 19 L HA -0.139 4.201 4.340 0.000 0.000 0.210 19 L C 2.383 179.213 176.870 -0.068 0.000 1.073 19 L CA 1.477 56.262 54.840 -0.091 0.000 0.748 19 L CB -0.638 41.375 42.059 -0.076 0.000 0.891 19 L HN 0.143 nan 8.230 nan 0.000 0.431 20 L N -1.291 119.891 121.223 -0.068 0.000 2.046 20 L HA -0.220 4.120 4.340 0.000 0.000 0.208 20 L C 2.461 179.306 176.870 -0.042 0.000 1.077 20 L CA 1.590 56.400 54.840 -0.050 0.000 0.747 20 L CB -0.216 41.813 42.059 -0.050 0.000 0.896 20 L HN 0.359 nan 8.230 nan 0.000 0.432 21 L N -0.319 120.875 121.223 -0.049 0.000 2.079 21 L HA -0.226 4.114 4.340 0.000 0.000 0.210 21 L C 2.880 179.732 176.870 -0.030 0.000 1.081 21 L CA 1.297 56.117 54.840 -0.034 0.000 0.752 21 L CB -0.505 41.535 42.059 -0.032 0.000 0.896 21 L HN 0.263 nan 8.230 nan 0.000 0.433 22 R N -0.340 120.137 120.500 -0.039 0.000 2.092 22 R HA -0.110 4.230 4.340 0.000 0.000 0.231 22 R C 2.434 178.720 176.300 -0.023 0.000 1.119 22 R CA 1.064 57.146 56.100 -0.030 0.000 0.970 22 R CB -0.212 30.067 30.300 -0.036 0.000 0.864 22 R HN 0.366 nan 8.270 nan 0.000 0.440 23 R N 0.652 121.136 120.500 -0.025 0.000 2.081 23 R HA -0.126 4.214 4.340 0.000 0.000 0.235 23 R C 2.298 178.589 176.300 -0.015 0.000 1.131 23 R CA 1.367 57.456 56.100 -0.019 0.000 0.960 23 R CB -0.189 30.099 30.300 -0.020 0.000 0.856 23 R HN 0.103 nan 8.270 nan 0.000 0.436 24 K N 0.613 121.003 120.400 -0.016 0.000 2.097 24 K HA -0.084 4.236 4.320 0.000 0.000 0.206 24 K C 1.951 178.545 176.600 -0.009 0.000 1.049 24 K CA 1.336 57.615 56.287 -0.012 0.000 0.933 24 K CB -0.029 32.462 32.500 -0.014 0.000 0.717 24 K HN 0.167 nan 8.250 nan 0.000 0.442 25 A N 1.900 124.714 122.820 -0.009 0.000 2.014 25 A HA -0.129 4.191 4.320 0.000 0.000 0.218 25 A C 1.785 179.366 177.584 -0.005 0.000 1.163 25 A CA 1.165 53.198 52.037 -0.006 0.000 0.652 25 A CB -0.410 18.587 19.000 -0.006 0.000 0.808 25 A HN 0.520 nan 8.150 nan 0.000 0.449 26 R N -1.292 119.204 120.500 -0.007 0.000 2.356 26 R HA 0.361 4.701 4.340 0.000 0.000 0.234 26 R C 0.926 177.224 176.300 -0.005 0.000 0.929 26 R CA 0.689 56.786 56.100 -0.006 0.000 1.084 26 R CB -0.475 29.821 30.300 -0.007 0.000 1.105 26 R HN 0.667 nan 8.270 nan 0.000 0.515 27 G N 0.972 109.769 108.800 -0.005 0.000 2.144 27 G HA2 -0.209 3.751 3.960 0.000 0.000 0.218 27 G HA3 -0.209 3.751 3.960 0.000 0.000 0.218 27 G C -0.114 174.784 174.900 -0.004 0.000 0.988 27 G CA -0.284 44.814 45.100 -0.003 0.000 0.659 27 G HN 0.191 nan 8.290 nan 0.000 0.522 28 L N 0.674 121.894 121.223 -0.005 0.000 2.371 28 L HA 0.396 4.736 4.340 0.000 0.000 0.272 28 L C 0.987 177.855 176.870 -0.004 0.000 1.124 28 L CA -0.537 54.300 54.840 -0.004 0.000 0.816 28 L CB 0.789 42.845 42.059 -0.005 0.000 1.129 28 L HN -0.009 nan 8.230 nan 0.000 0.448 29 K N 3.678 124.077 120.400 -0.001 0.000 2.383 29 K HA 0.304 4.624 4.320 0.000 0.000 0.286 29 K C -0.559 176.041 176.600 0.000 0.000 1.051 29 K CA -0.226 56.061 56.287 -0.000 0.000 0.974 29 K CB 0.588 33.089 32.500 0.003 0.000 0.968 29 K HN 0.416 nan 8.250 nan 0.000 0.475 30 L N 3.297 124.518 121.223 -0.003 0.000 2.436 30 L HA 0.066 4.406 4.340 0.000 0.000 0.265 30 L C 0.853 177.728 176.870 0.009 0.000 1.168 30 L CA -0.577 54.261 54.840 -0.004 0.000 0.815 30 L CB 0.240 42.289 42.059 -0.017 0.000 1.109 30 L HN 0.751 nan 8.230 nan 0.000 0.462 31 N N 0.317 119.026 118.700 0.016 0.000 2.566 31 N HA 0.002 4.742 4.740 0.000 0.000 0.299 31 N C 0.644 176.192 175.510 0.065 0.000 1.277 31 N CA -0.394 52.686 53.050 0.049 0.000 0.965 31 N CB 0.071 38.592 38.487 0.055 0.000 1.142 31 N HN 0.569 nan 8.380 nan 0.000 0.596 32 Y N 0.366 120.660 120.300 -0.009 0.000 2.070 32 Y HA -0.014 4.536 4.550 0.000 0.000 0.280 32 Y C -0.861 175.034 175.900 -0.008 0.000 1.148 32 Y CA 2.490 60.585 58.100 -0.009 0.000 1.125 32 Y CB -1.247 37.208 38.460 -0.007 0.000 0.975 32 Y HN 0.485 nan 8.280 nan 0.000 0.492 33 P HA -0.148 nan 4.420 nan 0.000 0.217 33 P C 0.913 178.139 177.300 -0.123 0.000 1.150 33 P CA 2.033 65.070 63.100 -0.106 0.000 0.832 33 P CB -0.051 31.674 31.700 0.043 0.000 0.787 34 E N 0.267 120.424 120.200 -0.072 0.000 2.051 34 E HA -0.141 4.209 4.350 0.000 0.000 0.192 34 E C 2.299 178.844 176.600 -0.090 0.000 0.991 34 E CA 1.407 57.768 56.400 -0.065 0.000 0.799 34 E CB -0.588 29.090 29.700 -0.037 0.000 0.748 34 E HN 0.168 nan 8.360 nan 0.000 0.449 35 A N 0.817 123.568 122.820 -0.114 0.000 1.877 35 A HA -0.151 4.169 4.320 0.000 0.000 0.216 35 A C 2.510 179.999 177.584 -0.159 0.000 1.186 35 A CA 1.268 53.233 52.037 -0.121 0.000 0.620 35 A CB -0.704 18.230 19.000 -0.111 0.000 0.822 35 A HN 0.124 nan 8.150 nan 0.000 0.443 36 V N -0.060 119.697 119.914 -0.262 0.000 2.343 36 V HA -0.261 3.859 4.120 0.000 0.000 0.247 36 V C 3.059 179.077 176.094 -0.128 0.000 1.051 36 V CA 1.969 64.123 62.300 -0.243 0.000 1.036 36 V CB -1.307 30.283 31.823 -0.389 0.000 0.654 36 V HN 0.620 nan 8.190 nan 0.000 0.451 37 A N -0.140 122.616 122.820 -0.107 0.000 1.902 37 A HA -0.191 4.129 4.320 0.000 0.000 0.217 37 A C 2.201 179.773 177.584 -0.021 0.000 1.181 37 A CA 2.005 54.011 52.037 -0.052 0.000 0.623 37 A CB -0.554 18.415 19.000 -0.052 0.000 0.818 37 A HN 0.504 nan 8.150 nan 0.000 0.443 38 I N -0.480 120.072 120.570 -0.030 0.000 2.179 38 I HA -0.267 3.903 4.170 0.000 0.000 0.242 38 I C 2.300 178.446 176.117 0.049 0.000 1.088 38 I CA 1.499 62.802 61.300 0.006 0.000 1.357 38 I CB -0.289 37.700 38.000 -0.018 0.000 1.051 38 I HN 0.307 nan 8.210 nan 0.000 0.409 39 I N 0.027 120.598 120.570 0.002 0.000 2.315 39 I HA -0.244 3.926 4.170 0.000 0.000 0.248 39 I C 2.483 178.659 176.117 0.099 0.000 1.117 39 I CA 1.359 62.672 61.300 0.022 0.000 1.404 39 I CB -0.555 37.415 38.000 -0.050 0.000 1.071 39 I HN 0.221 nan 8.210 nan 0.000 0.419 40 T N -0.470 114.114 114.554 0.050 0.000 2.708 40 T HA -0.208 4.142 4.350 0.000 0.000 0.266 40 T C 2.111 176.866 174.700 0.091 0.000 1.037 40 T CA 1.897 64.032 62.100 0.059 0.000 1.146 40 T CB -0.294 68.587 68.868 0.021 0.000 0.865 40 T HN 0.296 nan 8.240 nan 0.000 0.435 41 S N 0.376 116.138 115.700 0.104 0.000 2.382 41 S HA -0.087 4.383 4.470 0.000 0.000 0.228 41 S C 1.743 176.420 174.600 0.128 0.000 1.027 41 S CA 0.894 59.169 58.200 0.125 0.000 0.991 41 S CB -0.612 62.683 63.200 0.159 0.000 0.823 41 S HN 0.463 nan 8.310 nan 0.000 0.469 42 F N 1.986 121.952 119.950 0.027 0.000 2.091 42 F HA -0.112 4.415 4.527 0.000 0.000 0.299 42 F C 1.798 177.604 175.800 0.009 0.000 1.103 42 F CA 1.809 59.822 58.000 0.021 0.000 1.228 42 F CB -0.357 38.654 39.000 0.018 0.000 0.984 42 F HN 0.234 nan 8.300 nan 0.000 0.477 43 I N -0.142 120.544 120.570 0.195 0.000 2.179 43 I HA -0.375 3.795 4.170 0.000 0.000 0.242 43 I C 2.480 178.553 176.117 -0.072 0.000 1.088 43 I CA 1.718 63.072 61.300 0.090 0.000 1.357 43 I CB -0.509 37.575 38.000 0.140 0.000 1.051 43 I HN 0.200 nan 8.210 nan 0.000 0.409 44 M N -0.181 119.384 119.600 -0.059 0.000 2.159 44 M HA -0.171 4.309 4.480 0.000 0.000 0.263 44 M C 2.139 178.319 176.300 -0.200 0.000 1.063 44 M CA 1.471 56.695 55.300 -0.127 0.000 1.110 44 M CB -0.415 32.148 32.600 -0.061 0.000 1.374 44 M HN 0.161 nan 8.290 nan 0.000 0.411 45 E N 0.167 120.256 120.200 -0.186 0.000 2.152 45 E HA -0.052 4.298 4.350 0.000 0.000 0.192 45 E C 2.142 178.566 176.600 -0.293 0.000 0.983 45 E CA 1.243 57.509 56.400 -0.223 0.000 0.818 45 E CB -0.561 29.035 29.700 -0.173 0.000 0.758 45 E HN 0.577 nan 8.360 nan 0.000 0.467 46 G N 1.433 110.010 108.800 -0.373 0.000 2.418 46 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 46 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 46 G C 1.755 176.475 174.900 -0.299 0.000 1.158 46 G CA 1.240 46.132 45.100 -0.347 0.000 0.771 46 G HN 0.393 nan 8.290 nan 0.000 0.545 47 A N 0.815 123.354 122.820 -0.469 0.000 1.902 47 A HA -0.030 4.290 4.320 0.000 0.000 0.217 47 A C 2.333 179.590 177.584 -0.545 0.000 1.181 47 A CA 2.133 53.609 52.037 -0.935 0.000 0.623 47 A CB -0.394 17.738 19.000 -1.448 0.000 0.818 47 A HN 0.325 nan 8.150 nan 0.000 0.443 48 R N 0.373 120.652 120.500 -0.368 0.000 2.115 48 R HA -0.098 4.242 4.340 0.000 0.000 0.230 48 R C 0.921 177.115 176.300 -0.176 0.000 1.111 48 R CA 1.803 57.758 56.100 -0.241 0.000 0.976 48 R CB -0.548 29.628 30.300 -0.207 0.000 0.870 48 R HN 0.447 nan 8.270 nan 0.000 0.445 49 D N -1.023 119.271 120.400 -0.176 0.000 2.312 49 D HA 0.083 4.723 4.640 0.000 0.000 0.211 49 D C 0.908 177.162 176.300 -0.077 0.000 0.964 49 D CA 1.393 55.321 54.000 -0.120 0.000 0.877 49 D CB 0.189 40.913 40.800 -0.125 0.000 0.924 49 D HN 0.479 nan 8.370 nan 0.000 0.515 50 G N 0.782 109.537 108.800 -0.076 0.000 2.144 50 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 50 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 50 G C 0.282 175.223 174.900 0.068 0.000 0.988 50 G CA -0.194 44.909 45.100 0.004 0.000 0.659 50 G HN 0.281 nan 8.290 nan 0.000 0.522 51 K N 1.117 121.552 120.400 0.059 0.000 2.336 51 K HA 0.434 4.754 4.320 0.000 0.000 0.262 51 K C 1.391 178.143 176.600 0.253 0.000 0.992 51 K CA 0.635 56.991 56.287 0.115 0.000 0.927 51 K CB 0.336 32.879 32.500 0.073 0.000 0.956 51 K HN 0.404 nan 8.250 nan 0.000 0.495 52 T N -2.471 112.186 114.554 0.173 0.000 2.816 52 T HA 0.091 4.441 4.350 0.000 0.000 0.282 52 T C 1.446 176.215 174.700 0.115 0.000 0.993 52 T CA -0.973 61.196 62.100 0.115 0.000 0.994 52 T CB 0.981 69.871 68.868 0.036 0.000 1.025 52 T HN 0.191 nan 8.240 nan 0.000 0.529 53 V N 1.371 121.217 119.914 -0.115 0.000 2.343 53 V HA -0.117 4.003 4.120 0.000 0.000 0.247 53 V C 3.052 179.159 176.094 0.021 0.000 1.051 53 V CA 2.310 64.548 62.300 -0.104 0.000 1.036 53 V CB -1.581 30.086 31.823 -0.260 0.000 0.654 53 V HN 1.072 nan 8.190 nan 0.000 0.451 54 A N -0.738 122.088 122.820 0.010 0.000 1.930 54 A HA -0.211 4.109 4.320 0.000 0.000 0.217 54 A C 2.227 179.855 177.584 0.073 0.000 1.175 54 A CA 2.033 54.092 52.037 0.038 0.000 0.627 54 A CB -0.454 18.558 19.000 0.020 0.000 0.815 54 A HN 0.493 nan 8.150 nan 0.000 0.443 55 M N -0.619 119.032 119.600 0.086 0.000 2.117 55 M HA -0.114 4.366 4.480 0.000 0.000 0.262 55 M C 1.959 178.351 176.300 0.154 0.000 1.065 55 M CA 1.423 56.790 55.300 0.112 0.000 1.114 55 M CB -0.448 32.217 32.600 0.109 0.000 1.361 55 M HN 0.358 nan 8.290 nan 0.000 0.408 56 L N -0.874 120.454 121.223 0.174 0.000 2.240 56 L HA -0.101 4.239 4.340 0.000 0.000 0.211 56 L C 2.408 179.391 176.870 0.189 0.000 1.106 56 L CA 0.675 55.650 54.840 0.224 0.000 0.793 56 L CB -0.428 41.776 42.059 0.241 0.000 0.927 56 L HN 0.365 nan 8.230 nan 0.000 0.446 57 M N -0.650 119.035 119.600 0.141 0.000 2.229 57 M HA -0.174 4.306 4.480 0.000 0.000 0.264 57 M C 2.007 178.368 176.300 0.102 0.000 1.063 57 M CA 1.651 57.022 55.300 0.118 0.000 1.114 57 M CB -0.245 32.422 32.600 0.111 0.000 1.387 57 M HN 0.217 nan 8.290 nan 0.000 0.420 58 E N 0.283 120.552 120.200 0.114 0.000 2.028 58 E HA -0.158 4.192 4.350 0.000 0.000 0.190 58 E C 1.907 178.605 176.600 0.164 0.000 0.984 58 E CA 1.067 57.542 56.400 0.126 0.000 0.800 58 E CB -0.088 29.694 29.700 0.136 0.000 0.758 58 E HN 0.541 nan 8.360 nan 0.000 0.448 59 E N 0.308 120.629 120.200 0.203 0.000 2.110 59 E HA -0.127 4.223 4.350 0.000 0.000 0.193 59 E C 2.159 178.784 176.600 0.042 0.000 0.988 59 E CA 0.778 57.316 56.400 0.230 0.000 0.804 59 E CB -0.196 29.729 29.700 0.375 0.000 0.745 59 E HN 0.295 nan 8.360 nan 0.000 0.458 60 G N 1.506 110.332 108.800 0.044 0.000 2.479 60 G HA2 -0.265 3.695 3.960 0.000 0.000 0.220 60 G HA3 -0.265 3.695 3.960 0.000 0.000 0.220 60 G C 1.366 176.159 174.900 -0.178 0.000 1.115 60 G CA 0.471 45.517 45.100 -0.090 0.000 0.757 60 G HN 0.141 nan 8.290 nan 0.000 0.560 61 K N -0.166 120.104 120.400 -0.216 0.000 2.487 61 K HA 0.061 4.381 4.320 0.000 0.000 0.192 61 K C 0.805 177.061 176.600 -0.573 0.000 1.027 61 K CA 0.309 56.373 56.287 -0.372 0.000 1.054 61 K CB 0.108 32.364 32.500 -0.407 0.000 0.824 61 K HN 0.388 nan 8.250 nan 0.000 0.510 62 H N -1.002 117.998 119.070 -0.116 0.000 2.785 62 H HA 0.118 4.674 4.556 0.000 0.000 0.268 62 H C 1.440 176.659 175.328 -0.181 0.000 1.153 62 H CA -0.034 55.945 56.048 -0.114 0.000 1.111 62 H CB 0.658 30.374 29.762 -0.075 0.000 1.633 62 H HN -0.100 nan 8.280 nan 0.000 0.576 63 V N 0.576 120.360 119.914 -0.217 0.000 2.407 63 V HA -0.031 4.089 4.120 0.000 0.000 0.245 63 V C 1.040 177.042 176.094 -0.154 0.000 1.041 63 V CA 1.234 63.350 62.300 -0.305 0.000 1.040 63 V CB 0.195 31.703 31.823 -0.525 0.000 0.671 63 V HN 0.137 nan 8.190 nan 0.000 0.455 64 L N 0.040 121.191 121.223 -0.121 0.000 2.381 64 L HA 0.533 4.873 4.340 0.000 0.000 0.268 64 L C -0.119 176.720 176.870 -0.053 0.000 0.997 64 L CA -0.327 54.469 54.840 -0.073 0.000 0.818 64 L CB 2.292 44.308 42.059 -0.071 0.000 1.310 64 L HN 0.214 nan 8.230 nan 0.000 0.416 65 T N -2.505 112.032 114.554 -0.029 0.000 2.938 65 T HA 0.347 4.697 4.350 0.000 0.000 0.285 65 T C 0.932 175.624 174.700 -0.013 0.000 1.028 65 T CA -0.832 61.259 62.100 -0.016 0.000 1.005 65 T CB 1.587 70.456 68.868 0.001 0.000 1.157 65 T HN 0.751 nan 8.240 nan 0.000 0.550 66 R N 0.762 121.258 120.500 -0.007 0.000 2.152 66 R HA -0.126 4.214 4.340 0.000 0.000 0.232 66 R C 1.335 177.635 176.300 -0.001 0.000 1.117 66 R CA 1.999 58.097 56.100 -0.003 0.000 0.981 66 R CB -0.863 29.437 30.300 0.000 0.000 0.870 66 R HN 0.802 nan 8.270 nan 0.000 0.451 67 D N 0.464 120.863 120.400 -0.001 0.000 2.312 67 D HA -0.160 4.480 4.640 0.000 0.000 0.211 67 D C 0.526 176.824 176.300 -0.002 0.000 0.964 67 D CA 0.664 54.664 54.000 -0.000 0.000 0.877 67 D CB -0.206 40.594 40.800 0.001 0.000 0.924 67 D HN 0.304 nan 8.370 nan 0.000 0.515 68 D N 0.742 121.139 120.400 -0.006 0.000 2.317 68 D HA -0.006 4.634 4.640 0.000 0.000 0.211 68 D C 1.141 177.436 176.300 -0.008 0.000 0.966 68 D CA 0.421 54.415 54.000 -0.009 0.000 0.876 68 D CB 0.842 41.632 40.800 -0.016 0.000 0.927 68 D HN 0.309 nan 8.370 nan 0.000 0.519 69 V N -2.797 117.115 119.914 -0.004 0.000 3.074 69 V HA 0.487 4.607 4.120 0.000 0.000 0.314 69 V C 0.178 176.277 176.094 0.009 0.000 1.117 69 V CA -1.234 61.067 62.300 0.002 0.000 1.014 69 V CB 2.114 33.938 31.823 0.002 0.000 1.057 69 V HN -0.230 nan 8.190 nan 0.000 0.438 70 M N 1.521 121.130 119.600 0.016 0.000 2.232 70 M HA 0.255 4.735 4.480 0.000 0.000 0.321 70 M C 0.528 176.840 176.300 0.019 0.000 1.101 70 M CA 0.276 55.587 55.300 0.018 0.000 1.181 70 M CB 0.190 32.804 32.600 0.023 0.000 1.432 70 M HN 0.963 nan 8.290 nan 0.000 0.457 71 E N 0.588 120.796 120.200 0.014 0.000 2.529 71 E HA 0.035 4.385 4.350 0.000 0.000 0.259 71 E C 0.954 177.564 176.600 0.016 0.000 0.966 71 E CA 1.053 57.461 56.400 0.012 0.000 0.937 71 E CB 0.134 29.839 29.700 0.008 0.000 0.923 71 E HN 0.788 nan 8.360 nan 0.000 0.468 72 G N 2.651 111.461 108.800 0.017 0.000 2.268 72 G HA2 -0.342 3.618 3.960 0.000 0.000 0.240 72 G HA3 -0.342 3.618 3.960 0.000 0.000 0.240 72 G C 0.933 175.855 174.900 0.037 0.000 1.010 72 G CA 0.216 45.327 45.100 0.018 0.000 0.618 72 G HN 0.505 nan 8.290 nan 0.000 0.516 73 V N 2.198 122.143 119.914 0.052 0.000 2.343 73 V HA -0.116 4.004 4.120 0.000 0.000 0.247 73 V C 0.784 176.929 176.094 0.084 0.000 1.051 73 V CA 2.812 65.169 62.300 0.095 0.000 1.036 73 V CB -1.184 30.692 31.823 0.088 0.000 0.654 73 V HN 0.419 nan 8.190 nan 0.000 0.451 74 P HA -0.151 nan 4.420 nan 0.000 0.216 74 P C 1.418 178.741 177.300 0.040 0.000 1.153 74 P CA 1.394 64.512 63.100 0.030 0.000 0.858 74 P CB -0.002 31.706 31.700 0.014 0.000 0.789 75 E N -1.642 118.580 120.200 0.037 0.000 2.358 75 E HA 0.007 4.357 4.350 0.000 0.000 0.195 75 E C 1.905 178.529 176.600 0.041 0.000 1.010 75 E CA 0.800 57.219 56.400 0.031 0.000 0.856 75 E CB -0.686 29.025 29.700 0.018 0.000 0.795 75 E HN 0.269 nan 8.360 nan 0.000 0.504 76 M N -0.153 119.486 119.600 0.065 0.000 2.349 76 M HA 0.054 4.534 4.480 0.000 0.000 0.266 76 M C 0.200 176.608 176.300 0.179 0.000 1.076 76 M CA 0.763 56.109 55.300 0.076 0.000 1.126 76 M CB 0.280 32.922 32.600 0.071 0.000 1.392 76 M HN -0.035 nan 8.290 nan 0.000 0.440 77 I N 1.132 121.807 120.570 0.174 0.000 2.310 77 I HA 0.041 4.211 4.170 0.000 0.000 0.287 77 I C 0.132 176.291 176.117 0.069 0.000 1.073 77 I CA -0.465 60.922 61.300 0.144 0.000 1.216 77 I CB 0.500 38.540 38.000 0.066 0.000 1.415 77 I HN 0.066 nan 8.210 nan 0.000 0.480 78 D N 4.005 124.444 120.400 0.065 0.000 2.162 78 D HA -0.046 4.594 4.640 0.000 0.000 0.203 78 D C 0.160 176.473 176.300 0.020 0.000 0.967 78 D CA 1.380 55.407 54.000 0.044 0.000 0.840 78 D CB 0.213 41.040 40.800 0.045 0.000 0.972 78 D HN 0.693 nan 8.370 nan 0.000 0.482 79 D N -1.420 118.973 120.400 -0.011 0.000 2.653 79 D HA 0.365 5.005 4.640 0.000 0.000 0.258 79 D C -1.146 175.110 176.300 -0.073 0.000 1.252 79 D CA -0.633 53.314 54.000 -0.088 0.000 0.777 79 D CB 0.984 41.655 40.800 -0.215 0.000 1.339 79 D HN -0.149 nan 8.370 nan 0.000 0.422 80 I N 0.362 120.872 120.570 -0.101 0.000 2.418 80 I HA 0.314 4.484 4.170 0.000 0.000 0.287 80 I C -0.760 175.317 176.117 -0.067 0.000 1.008 80 I CA -0.624 60.635 61.300 -0.068 0.000 1.104 80 I CB 1.776 39.742 38.000 -0.057 0.000 1.264 80 I HN 0.218 nan 8.210 nan 0.000 0.438 81 Q N 5.002 124.778 119.800 -0.040 0.000 2.337 81 Q HA 0.860 5.200 4.340 0.000 0.000 0.266 81 Q C -0.985 175.021 176.000 0.011 0.000 1.023 81 Q CA -0.779 55.012 55.803 -0.021 0.000 0.829 81 Q CB 2.997 31.723 28.738 -0.021 0.000 1.306 81 Q HN 0.749 nan 8.270 nan 0.000 0.449 82 A N 2.300 125.141 122.820 0.035 0.000 2.517 82 A HA 0.495 4.815 4.320 0.000 0.000 0.297 82 A C -1.369 176.262 177.584 0.078 0.000 1.050 82 A CA -0.766 51.300 52.037 0.049 0.000 0.694 82 A CB 1.491 20.521 19.000 0.051 0.000 1.277 82 A HN 0.681 nan 8.150 nan 0.000 0.400 83 E N 0.530 120.772 120.200 0.070 0.000 2.166 83 E HA 0.664 5.014 4.350 0.000 0.000 0.275 83 E C -0.306 176.339 176.600 0.075 0.000 0.941 83 E CA -0.563 55.895 56.400 0.097 0.000 0.784 83 E CB 2.211 31.954 29.700 0.072 0.000 1.115 83 E HN 0.927 nan 8.360 nan 0.000 0.399 84 A N 1.931 124.817 122.820 0.111 0.000 2.593 84 A HA 0.543 4.863 4.320 0.000 0.000 0.290 84 A C -0.691 176.904 177.584 0.018 0.000 1.126 84 A CA -0.771 51.256 52.037 -0.017 0.000 0.695 84 A CB 1.716 20.607 19.000 -0.183 0.000 1.290 84 A HN 0.430 nan 8.150 nan 0.000 0.414 85 T N 2.047 116.557 114.554 -0.072 0.000 2.739 85 T HA 0.477 4.827 4.350 0.000 0.000 0.298 85 T C -0.410 174.225 174.700 -0.108 0.000 0.929 85 T CA 0.573 62.666 62.100 -0.012 0.000 1.014 85 T CB -0.907 67.947 68.868 -0.024 0.000 0.914 85 T HN 0.309 nan 8.240 nan 0.000 0.509 86 F N 3.475 123.414 119.950 -0.018 0.000 2.352 86 F HA 0.322 4.849 4.527 0.000 0.000 0.304 86 F C -1.034 174.755 175.800 -0.018 0.000 1.215 86 F CA -2.171 55.818 58.000 -0.019 0.000 1.121 86 F CB 0.018 39.010 39.000 -0.012 0.000 1.329 86 F HN 0.332 nan 8.300 nan 0.000 0.528 87 P HA -0.139 nan 4.420 nan 0.000 0.218 87 P C 0.142 177.492 177.300 0.084 0.000 1.148 87 P CA 1.463 64.617 63.100 0.090 0.000 0.822 87 P CB -0.039 31.705 31.700 0.073 0.000 0.784 88 D N -1.355 119.112 120.400 0.111 0.000 2.587 88 D HA 0.295 4.935 4.640 0.000 0.000 0.233 88 D C 0.863 177.206 176.300 0.072 0.000 1.213 88 D CA -0.253 53.787 54.000 0.066 0.000 0.827 88 D CB -0.511 40.308 40.800 0.031 0.000 1.006 88 D HN 0.135 nan 8.370 nan 0.000 0.490 89 G N -0.055 108.806 108.800 0.103 0.000 2.631 89 G HA2 -0.172 3.788 3.960 0.000 0.000 0.504 89 G HA3 -0.172 3.788 3.960 0.000 0.000 0.504 89 G C -0.278 174.713 174.900 0.152 0.000 1.306 89 G CA -0.552 44.603 45.100 0.091 0.000 0.897 89 G HN 0.227 nan 8.290 nan 0.000 0.520 90 T N 2.537 117.160 114.554 0.115 0.000 2.902 90 T HA 0.486 4.837 4.350 0.000 0.000 0.301 90 T C 0.295 175.080 174.700 0.141 0.000 1.012 90 T CA 0.281 62.469 62.100 0.146 0.000 1.151 90 T CB 0.583 69.501 68.868 0.084 0.000 0.946 90 T HN 0.594 nan 8.240 nan 0.000 0.542 91 K N 1.955 122.491 120.400 0.226 0.000 2.477 91 K HA 0.478 4.798 4.320 0.000 0.000 0.255 91 K C -0.978 175.700 176.600 0.129 0.000 0.952 91 K CA -1.049 55.269 56.287 0.052 0.000 0.826 91 K CB 2.473 34.785 32.500 -0.312 0.000 1.331 91 K HN 0.387 nan 8.250 nan 0.000 0.437 92 L N 1.444 122.695 121.223 0.046 0.000 2.292 92 L HA 0.386 4.726 4.340 0.000 0.000 0.284 92 L C -1.035 175.868 176.870 0.055 0.000 1.065 92 L CA -0.374 54.504 54.840 0.065 0.000 0.806 92 L CB 1.331 43.411 42.059 0.036 0.000 1.175 92 L HN 0.304 nan 8.230 nan 0.000 0.431 93 V N 4.321 124.296 119.914 0.102 0.000 2.417 93 V HA 0.515 4.635 4.120 0.000 0.000 0.291 93 V C -0.021 176.101 176.094 0.046 0.000 1.024 93 V CA -0.430 61.927 62.300 0.096 0.000 0.861 93 V CB 1.653 33.581 31.823 0.174 0.000 0.985 93 V HN 0.876 nan 8.190 nan 0.000 0.436 94 T N 4.437 118.999 114.554 0.015 0.000 2.786 94 T HA 0.486 4.836 4.350 0.000 0.000 0.283 94 T C -0.321 174.300 174.700 -0.131 0.000 0.992 94 T CA -0.357 61.679 62.100 -0.106 0.000 0.954 94 T CB 1.530 70.267 68.868 -0.219 0.000 0.934 94 T HN 0.323 nan 8.240 nan 0.000 0.440 95 V N 5.445 125.276 119.914 -0.138 0.000 2.364 95 V HA 0.255 4.375 4.120 0.000 0.000 0.272 95 V C 0.249 176.239 176.094 -0.173 0.000 1.036 95 V CA -0.827 61.431 62.300 -0.070 0.000 0.880 95 V CB 0.262 32.072 31.823 -0.022 0.000 0.991 95 V HN 0.829 nan 8.190 nan 0.000 0.460 96 H N 4.071 123.137 119.070 -0.006 0.000 2.580 96 H HA 0.220 4.776 4.556 0.000 0.000 0.322 96 H C 0.549 175.862 175.328 -0.024 0.000 1.082 96 H CA -0.293 55.749 56.048 -0.009 0.000 1.383 96 H CB 0.528 30.287 29.762 -0.005 0.000 1.450 96 H HN 0.777 nan 8.280 nan 0.000 0.505 97 N N 2.736 121.476 118.700 0.068 0.000 2.666 97 N HA -0.167 4.573 4.740 0.000 0.000 0.274 97 N C -1.903 173.598 175.510 -0.014 0.000 1.043 97 N CA -0.197 52.869 53.050 0.027 0.000 0.782 97 N CB -0.208 38.300 38.487 0.035 0.000 0.912 97 N HN 0.565 nan 8.380 nan 0.000 0.556 98 P HA -0.119 nan 4.420 nan 0.000 0.218 98 P C 0.222 177.468 177.300 -0.091 0.000 1.149 98 P CA 1.258 64.312 63.100 -0.077 0.000 0.817 98 P CB 0.390 32.042 31.700 -0.080 0.000 0.785 99 I N -0.127 120.409 120.570 -0.058 0.000 2.354 99 I HA 0.179 4.349 4.170 0.000 0.000 0.286 99 I C 0.526 176.625 176.117 -0.030 0.000 1.007 99 I CA -0.587 60.683 61.300 -0.050 0.000 1.167 99 I CB 1.601 39.580 38.000 -0.035 0.000 1.320 99 I HN -0.199 nan 8.210 nan 0.000 0.458 100 S N 0.000 115.680 115.700 -0.033 0.000 2.498 100 S HA 0.000 4.470 4.470 0.000 0.000 0.327 100 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 100 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517