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 2b0z_1_B DATA FIRST_RESID -4 DATA SEQUENCE TEFKAGSAKK GATLFKTRCL QCHTVEKGGP HKVGPNLHGI FGRHSGQAEG DATA SEQUENCE YSYTDANIKK NVLWDENNMS EYLTNPKKYI PGTKMAIGGL KKEKDRNDLI DATA SEQUENCE TYLKKACE 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 -4 T HA 0.000 nan 4.350 nan 0.000 0.228 -4 T C 0.000 174.738 174.700 0.063 0.000 1.109 -4 T CA 0.000 62.145 62.100 0.075 0.000 1.349 -4 T CB 0.000 68.972 68.868 0.173 0.000 0.612 -3 E N 0.661 120.926 120.200 0.109 0.000 2.051 -3 E HA 0.069 4.420 4.350 0.001 0.000 0.192 -3 E C 0.595 177.262 176.600 0.112 0.000 0.991 -3 E CA 1.328 57.788 56.400 0.099 0.000 0.799 -3 E CB -0.339 29.430 29.700 0.114 0.000 0.748 -3 E HN 0.567 nan 8.360 nan 0.000 0.449 -2 F N 0.768 120.724 119.950 0.009 0.000 2.404 -2 F HA 0.313 4.840 4.527 0.001 0.000 0.345 -2 F C 0.814 176.615 175.800 0.002 0.000 1.110 -2 F CA -0.829 57.177 58.000 0.010 0.000 1.130 -2 F CB 1.113 40.124 39.000 0.018 0.000 1.129 -2 F HN -0.067 nan 8.300 nan 0.000 0.500 -1 K N 5.057 125.058 120.400 -0.665 0.000 2.143 -1 K HA 0.755 5.076 4.320 0.001 0.000 0.209 -1 K C -0.682 175.422 176.600 -0.826 0.000 1.042 -1 K CA 0.242 56.190 56.287 -0.566 0.000 1.000 -1 K CB -0.355 31.979 32.500 -0.278 0.000 1.134 -1 K HN 0.953 nan 8.250 nan 0.000 0.456 0 A N 0.071 122.525 122.820 -0.610 0.000 2.541 0 A HA 0.509 4.830 4.320 0.001 0.000 0.312 0 A C -0.516 176.951 177.584 -0.194 0.000 1.025 0 A CA -0.611 51.191 52.037 -0.391 0.000 0.887 0 A CB 0.626 19.501 19.000 -0.209 0.000 1.189 0 A HN 0.711 nan 8.150 nan 0.000 0.377 1 G N 0.351 109.089 108.800 -0.104 0.000 3.119 1 G HA2 0.741 4.702 3.960 0.001 0.000 0.206 1 G HA3 0.741 4.702 3.960 0.001 0.000 0.206 1 G C 0.247 175.143 174.900 -0.008 0.000 1.313 1 G CA 0.189 45.261 45.100 -0.046 0.000 1.010 1 G HN 1.935 nan 8.290 nan 0.000 0.578 2 S N -0.558 115.143 115.700 0.001 0.000 2.481 2 S HA 0.460 4.931 4.470 0.001 0.000 0.276 2 S C 0.971 175.589 174.600 0.029 0.000 1.247 2 S CA 0.212 58.417 58.200 0.008 0.000 1.053 2 S CB 1.502 64.701 63.200 -0.002 0.000 0.925 2 S HN 1.173 nan 8.310 nan 0.000 0.491 3 A N 3.025 125.871 122.820 0.043 0.000 2.169 3 A HA 0.143 4.464 4.320 0.001 0.000 0.212 3 A C 2.008 179.604 177.584 0.020 0.000 1.153 3 A CA 0.285 52.374 52.037 0.087 0.000 0.756 3 A CB -0.251 18.820 19.000 0.119 0.000 0.813 3 A HN 0.816 nan 8.150 nan 0.000 0.471 4 K N -0.223 120.167 120.400 -0.016 0.000 2.262 4 K HA 0.052 4.372 4.320 0.001 0.000 0.200 4 K C 1.424 177.971 176.600 -0.090 0.000 1.049 4 K CA 0.710 56.961 56.287 -0.060 0.000 0.979 4 K CB 0.041 32.522 32.500 -0.031 0.000 0.773 4 K HN 0.346 nan 8.250 nan 0.000 0.474 5 K N -0.363 120.005 120.400 -0.054 0.000 2.365 5 K HA 0.010 4.330 4.320 0.001 0.000 0.197 5 K C 1.817 178.386 176.600 -0.052 0.000 1.042 5 K CA 0.613 56.873 56.287 -0.044 0.000 0.987 5 K CB 0.407 32.898 32.500 -0.017 0.000 0.779 5 K HN 0.132 nan 8.250 nan 0.000 0.484 6 G N 0.621 109.383 108.800 -0.063 0.000 2.551 6 G HA2 -0.086 3.875 3.960 0.001 0.000 0.216 6 G HA3 -0.086 3.875 3.960 0.001 0.000 0.216 6 G C 1.452 176.168 174.900 -0.307 0.000 1.137 6 G CA 0.541 45.622 45.100 -0.032 0.000 0.798 6 G HN 0.262 nan 8.290 nan 0.000 0.536 7 A N -0.116 122.344 122.820 -0.600 0.000 2.016 7 A HA 0.099 4.419 4.320 0.001 0.000 0.217 7 A C 2.298 179.665 177.584 -0.362 0.000 1.162 7 A CA 2.087 53.536 52.037 -0.980 0.000 0.662 7 A CB -0.442 18.063 19.000 -0.825 0.000 0.812 7 A HN 0.276 nan 8.150 nan 0.000 0.450 8 T N -1.184 113.263 114.554 -0.178 0.000 3.065 8 T HA 0.235 4.586 4.350 0.001 0.000 0.252 8 T C 1.527 176.219 174.700 -0.013 0.000 1.099 8 T CA 0.347 62.407 62.100 -0.065 0.000 1.063 8 T CB -0.351 68.486 68.868 -0.053 0.000 0.948 8 T HN 0.335 nan 8.240 nan 0.000 0.506 9 L N -0.598 120.626 121.223 0.002 0.000 2.162 9 L HA 0.211 4.551 4.340 0.001 0.000 0.205 9 L C 1.997 178.925 176.870 0.097 0.000 1.086 9 L CA 0.848 55.714 54.840 0.044 0.000 0.778 9 L CB -0.363 41.734 42.059 0.062 0.000 0.928 9 L HN 0.286 nan 8.230 nan 0.000 0.446 10 F N 0.811 120.745 119.950 -0.026 0.000 2.128 10 F HA -0.161 4.367 4.527 0.001 0.000 0.295 10 F C 2.628 178.450 175.800 0.035 0.000 1.100 10 F CA 1.473 59.502 58.000 0.049 0.000 1.260 10 F CB 0.020 39.120 39.000 0.168 0.000 1.009 10 F HN -0.173 nan 8.300 nan 0.000 0.476 11 K N -0.909 119.635 120.400 0.239 0.000 2.147 11 K HA -0.167 4.153 4.320 0.001 0.000 0.205 11 K C 1.950 178.572 176.600 0.036 0.000 1.049 11 K CA 1.709 58.081 56.287 0.141 0.000 0.936 11 K CB -0.288 32.269 32.500 0.094 0.000 0.722 11 K HN 0.235 nan 8.250 nan 0.000 0.446 12 T N -0.625 113.936 114.554 0.013 0.000 3.037 12 T HA 0.146 4.496 4.350 0.001 0.000 0.252 12 T C 1.411 176.090 174.700 -0.035 0.000 1.073 12 T CA 0.351 62.445 62.100 -0.010 0.000 1.091 12 T CB 0.259 69.124 68.868 -0.005 0.000 0.935 12 T HN 0.167 nan 8.240 nan 0.000 0.488 13 R N -1.162 119.304 120.500 -0.058 0.000 2.476 13 R HA 0.297 4.638 4.340 0.001 0.000 0.276 13 R C 0.742 176.947 176.300 -0.159 0.000 0.941 13 R CA 0.113 56.164 56.100 -0.083 0.000 1.088 13 R CB 0.546 30.814 30.300 -0.052 0.000 1.216 13 R HN 0.344 nan 8.270 nan 0.000 0.533 14 C N -0.748 118.370 119.300 -0.304 0.000 4.049 14 C HA 0.134 4.595 4.460 0.001 0.000 0.493 14 C C 1.917 176.597 174.990 -0.516 0.000 1.535 14 C CA -0.552 58.167 59.018 -0.497 0.000 2.218 14 C CB -0.363 26.817 27.740 -0.934 0.000 3.323 14 C HN 0.361 nan 8.230 nan 0.000 0.654 15 L N 3.013 123.982 121.223 -0.424 0.000 2.131 15 L HA -0.152 4.189 4.340 0.001 0.000 0.210 15 L C 2.427 179.261 176.870 -0.060 0.000 1.092 15 L CA 2.312 57.074 54.840 -0.130 0.000 0.759 15 L CB -1.024 41.072 42.059 0.062 0.000 0.903 15 L HN 0.539 nan 8.230 nan 0.000 0.435 16 Q N -0.677 119.074 119.800 -0.082 0.000 2.368 16 Q HA -0.167 4.174 4.340 0.001 0.000 0.210 16 Q C 1.728 177.680 176.000 -0.079 0.000 0.982 16 Q CA 1.818 57.586 55.803 -0.059 0.000 0.884 16 Q CB -0.622 28.083 28.738 -0.055 0.000 0.933 16 Q HN 0.672 nan 8.270 nan 0.000 0.460 17 C N -1.189 118.034 119.300 -0.129 0.000 3.836 17 C HA 0.322 4.782 4.460 0.001 0.000 0.470 17 C C 0.548 175.294 174.990 -0.408 0.000 1.496 17 C CA -0.506 58.364 59.018 -0.247 0.000 2.135 17 C CB 0.155 27.710 27.740 -0.308 0.000 3.162 17 C HN 0.453 nan 8.230 nan 0.000 0.666 18 H N 1.079 120.094 119.070 -0.091 0.000 2.679 18 H HA 0.541 5.097 4.556 0.001 0.000 0.367 18 H C -0.490 174.909 175.328 0.118 0.000 1.162 18 H CA 0.384 56.422 56.048 -0.016 0.000 1.181 18 H CB 2.086 31.824 29.762 -0.041 0.000 1.693 18 H HN 0.284 nan 8.280 nan 0.000 0.538 19 T N -1.405 113.332 114.554 0.306 0.000 2.861 19 T HA 0.282 4.632 4.350 0.001 0.000 0.287 19 T C 0.471 175.334 174.700 0.272 0.000 1.003 19 T CA -0.679 61.589 62.100 0.279 0.000 0.977 19 T CB 1.890 70.850 68.868 0.153 0.000 0.996 19 T HN 0.298 nan 8.240 nan 0.000 0.448 20 V N 1.107 121.150 119.914 0.214 0.000 3.125 20 V HA 0.107 4.228 4.120 0.001 0.000 0.249 20 V C 1.229 177.386 176.094 0.104 0.000 1.113 20 V CA 0.541 62.896 62.300 0.092 0.000 1.106 20 V CB -0.479 31.252 31.823 -0.153 0.000 0.768 20 V HN 0.991 nan 8.190 nan 0.000 0.468 21 E N 1.899 122.147 120.200 0.080 0.000 2.458 21 E HA -0.088 4.263 4.350 0.001 0.000 0.264 21 E C -0.399 176.185 176.600 -0.026 0.000 1.097 21 E CA -0.331 56.095 56.400 0.044 0.000 0.973 21 E CB 0.087 29.795 29.700 0.014 0.000 0.963 21 E HN 0.472 nan 8.360 nan 0.000 0.451 22 K N 0.506 120.778 120.400 -0.213 0.000 2.416 22 K HA 0.359 4.680 4.320 0.001 0.000 0.283 22 K C 1.027 177.465 176.600 -0.269 0.000 1.037 22 K CA 0.221 56.156 56.287 -0.586 0.000 0.995 22 K CB 0.034 32.146 32.500 -0.647 0.000 0.938 22 K HN 0.817 nan 8.250 nan 0.000 0.475 23 G N 1.489 110.159 108.800 -0.217 0.000 2.166 23 G HA2 -0.277 3.684 3.960 0.001 0.000 0.260 23 G HA3 -0.277 3.684 3.960 0.001 0.000 0.260 23 G C 0.586 175.429 174.900 -0.094 0.000 0.986 23 G CA 0.004 45.034 45.100 -0.117 0.000 0.683 23 G HN 1.021 nan 8.290 nan 0.000 0.527 24 G N 0.445 109.202 108.800 -0.071 0.000 2.630 24 G HA2 0.471 4.431 3.960 0.001 0.000 0.236 24 G HA3 0.471 4.431 3.960 0.001 0.000 0.236 24 G C -1.342 173.504 174.900 -0.089 0.000 1.248 24 G CA 0.041 45.116 45.100 -0.042 0.000 0.844 24 G HN 0.384 nan 8.290 nan 0.000 0.588 25 P HA 0.167 nan 4.420 nan 0.000 0.285 25 P C -0.667 176.609 177.300 -0.041 0.000 1.259 25 P CA -0.362 62.673 63.100 -0.110 0.000 0.794 25 P CB 0.938 32.613 31.700 -0.043 0.000 0.940 26 H N 2.655 121.751 119.070 0.042 0.000 2.683 26 H HA 0.121 4.678 4.556 0.001 0.000 0.339 26 H C 1.010 176.359 175.328 0.036 0.000 1.081 26 H CA 0.072 56.141 56.048 0.035 0.000 1.432 26 H CB 1.580 31.434 29.762 0.153 0.000 1.462 26 H HN 0.566 nan 8.280 nan 0.000 0.557 27 K N 1.122 121.591 120.400 0.115 0.000 3.334 27 K HA 0.124 4.445 4.320 0.001 0.000 0.249 27 K C 0.933 177.566 176.600 0.055 0.000 1.231 27 K CA 0.038 56.361 56.287 0.059 0.000 1.266 27 K CB -0.241 32.267 32.500 0.014 0.000 2.012 27 K HN 0.213 nan 8.250 nan 0.000 0.440 28 V N 1.258 121.153 119.914 -0.031 0.000 2.500 28 V HA 0.147 4.268 4.120 0.001 0.000 0.243 28 V C 1.380 177.463 176.094 -0.019 0.000 1.039 28 V CA 1.341 63.627 62.300 -0.022 0.000 1.053 28 V CB 0.231 32.008 31.823 -0.076 0.000 0.695 28 V HN 0.632 nan 8.190 nan 0.000 0.463 29 G N -0.515 108.100 108.800 -0.308 0.000 2.537 29 G HA2 0.604 4.564 3.960 0.001 0.000 0.323 29 G HA3 0.604 4.564 3.960 0.001 0.000 0.323 29 G C -3.028 171.454 174.900 -0.696 0.000 1.207 29 G CA -1.360 43.373 45.100 -0.612 0.000 0.976 29 G HN 0.116 nan 8.290 nan 0.000 0.487 30 P HA 0.066 nan 4.420 nan 0.000 0.273 30 P C -0.315 177.014 177.300 0.048 0.000 1.250 30 P CA -0.631 62.088 63.100 -0.636 0.000 0.793 30 P CB 0.598 31.890 31.700 -0.681 0.000 1.011 31 N N 1.399 120.267 118.700 0.280 0.000 2.401 31 N HA 0.028 4.768 4.740 0.001 0.000 0.255 31 N C -0.000 175.620 175.510 0.184 0.000 1.110 31 N CA -0.365 52.838 53.050 0.256 0.000 0.949 31 N CB 0.122 38.745 38.487 0.227 0.000 1.110 31 N HN 0.176 nan 8.380 nan 0.000 0.490 32 L N 3.602 124.914 121.223 0.147 0.000 2.762 32 L HA 0.007 4.348 4.340 0.001 0.000 0.250 32 L C 0.461 177.338 176.870 0.011 0.000 1.160 32 L CA 0.422 55.276 54.840 0.023 0.000 0.951 32 L CB -2.208 39.840 42.059 -0.018 0.000 1.148 32 L HN 0.575 nan 8.230 nan 0.000 0.424 33 H N 0.150 119.233 119.070 0.022 0.000 2.899 33 H HA 0.412 4.969 4.556 0.001 0.000 0.303 33 H C 1.285 176.630 175.328 0.028 0.000 1.042 33 H CA 0.341 56.401 56.048 0.019 0.000 1.479 33 H CB 0.380 30.160 29.762 0.029 0.000 1.493 33 H HN 0.321 nan 8.280 nan 0.000 0.534 34 G N 4.820 113.347 108.800 -0.456 0.000 2.295 34 G HA2 -0.323 3.637 3.960 0.001 0.000 0.287 34 G HA3 -0.323 3.637 3.960 0.001 0.000 0.287 34 G C 0.931 175.787 174.900 -0.072 0.000 1.055 34 G CA 0.637 45.604 45.100 -0.222 0.000 0.922 34 G HN 0.699 nan 8.290 nan 0.000 0.503 35 I N -0.750 119.733 120.570 -0.145 0.000 2.333 35 I HA 0.329 4.499 4.170 0.001 0.000 0.246 35 I C 1.233 177.204 176.117 -0.243 0.000 1.106 35 I CA 0.135 61.278 61.300 -0.262 0.000 1.411 35 I CB -0.085 37.589 38.000 -0.544 0.000 1.082 35 I HN 0.188 nan 8.210 nan 0.000 0.420 36 F N 1.446 121.376 119.950 -0.035 0.000 2.484 36 F HA 0.444 4.972 4.527 0.001 0.000 0.360 36 F C 1.655 177.462 175.800 0.013 0.000 1.101 36 F CA 0.556 58.562 58.000 0.009 0.000 1.251 36 F CB 0.340 39.311 39.000 -0.049 0.000 1.132 36 F HN 0.225 nan 8.300 nan 0.000 0.570 37 G N 2.005 110.915 108.800 0.183 0.000 2.253 37 G HA2 -0.312 3.648 3.960 0.001 0.000 0.251 37 G HA3 -0.312 3.648 3.960 0.001 0.000 0.251 37 G C 0.374 175.306 174.900 0.053 0.000 0.998 37 G CA -0.053 45.099 45.100 0.087 0.000 0.621 37 G HN 0.680 nan 8.290 nan 0.000 0.524 38 R N 0.872 121.424 120.500 0.086 0.000 2.428 38 R HA 0.549 4.890 4.340 0.001 0.000 0.294 38 R C 0.477 176.830 176.300 0.089 0.000 1.000 38 R CA -0.700 55.471 56.100 0.118 0.000 0.960 38 R CB 0.373 30.747 30.300 0.125 0.000 1.076 38 R HN 0.428 nan 8.270 nan 0.000 0.475 39 H N 0.674 119.727 119.070 -0.028 0.000 2.757 39 H HA 0.014 4.571 4.556 0.001 0.000 0.370 39 H C 0.135 175.389 175.328 -0.123 0.000 1.172 39 H CA 0.510 56.472 56.048 -0.142 0.000 1.426 39 H CB 1.126 30.808 29.762 -0.133 0.000 1.438 39 H HN 0.653 nan 8.280 nan 0.000 0.612 40 S N 0.640 116.224 115.700 -0.194 0.000 2.531 40 S HA 0.254 4.724 4.470 0.001 0.000 0.279 40 S C 1.179 175.679 174.600 -0.166 0.000 1.305 40 S CA -0.025 58.140 58.200 -0.059 0.000 1.058 40 S CB 0.748 63.790 63.200 -0.263 0.000 0.899 40 S HN 0.998 nan 8.310 nan 0.000 0.493 41 G N 2.397 110.986 108.800 -0.352 0.000 2.137 41 G HA2 -0.178 3.783 3.960 0.001 0.000 0.237 41 G HA3 -0.178 3.783 3.960 0.001 0.000 0.237 41 G C 0.277 174.701 174.900 -0.793 0.000 1.002 41 G CA 0.156 44.594 45.100 -1.102 0.000 0.702 41 G HN 0.677 nan 8.290 nan 0.000 0.515 42 Q N -0.846 118.783 119.800 -0.286 0.000 2.155 42 Q HA 0.542 4.883 4.340 0.001 0.000 0.220 42 Q C 0.995 177.083 176.000 0.147 0.000 0.819 42 Q CA 0.562 56.347 55.803 -0.030 0.000 1.032 42 Q CB 0.993 29.729 28.738 -0.004 0.000 1.151 42 Q HN 1.024 nan 8.270 nan 0.000 0.487 43 A N 1.761 124.763 122.820 0.304 0.000 2.366 43 A HA 0.346 4.666 4.320 0.001 0.000 0.272 43 A C 0.293 178.077 177.584 0.334 0.000 1.135 43 A CA -0.434 51.788 52.037 0.308 0.000 0.804 43 A CB 0.187 19.363 19.000 0.294 0.000 1.064 43 A HN 0.250 nan 8.150 nan 0.000 0.499 44 E N 1.826 122.192 120.200 0.277 0.000 2.404 44 E HA 0.412 4.762 4.350 0.001 0.000 0.261 44 E C 0.938 177.743 176.600 0.341 0.000 1.074 44 E CA 0.236 56.789 56.400 0.255 0.000 0.917 44 E CB 0.207 30.015 29.700 0.180 0.000 0.965 44 E HN 1.819 nan 8.360 nan 0.000 0.433 45 G N 1.125 110.071 108.800 0.243 0.000 2.166 45 G HA2 -0.341 3.619 3.960 0.001 0.000 0.260 45 G HA3 -0.341 3.619 3.960 0.001 0.000 0.260 45 G C -0.481 174.536 174.900 0.195 0.000 0.986 45 G CA 0.809 46.048 45.100 0.231 0.000 0.683 45 G HN 0.643 nan 8.290 nan 0.000 0.527 46 Y N 0.597 120.839 120.300 -0.097 0.000 2.429 46 Y HA 0.658 5.208 4.550 0.001 0.000 0.342 46 Y C 0.154 175.894 175.900 -0.266 0.000 1.004 46 Y CA -0.739 57.120 58.100 -0.402 0.000 1.075 46 Y CB 2.168 40.047 38.460 -0.969 0.000 1.214 46 Y HN 0.171 nan 8.280 nan 0.000 0.455 47 S N 5.897 121.041 115.700 -0.926 0.000 2.434 47 S HA 0.404 4.874 4.470 0.001 0.000 0.318 47 S C -1.231 173.065 174.600 -0.506 0.000 1.062 47 S CA -0.350 57.553 58.200 -0.496 0.000 1.116 47 S CB -0.627 62.352 63.200 -0.369 0.000 0.977 47 S HN 0.559 nan 8.310 nan 0.000 0.480 48 Y N 2.095 122.368 120.300 -0.046 0.000 2.326 48 Y HA 0.320 4.871 4.550 0.001 0.000 0.324 48 Y C 1.596 177.520 175.900 0.041 0.000 1.291 48 Y CA -0.481 57.687 58.100 0.114 0.000 1.348 48 Y CB 0.500 39.066 38.460 0.177 0.000 1.294 48 Y HN 0.324 nan 8.280 nan 0.000 0.525 49 T N 1.509 116.220 114.554 0.262 0.000 2.897 49 T HA -0.004 4.346 4.350 0.001 0.000 0.294 49 T C 0.838 175.621 174.700 0.138 0.000 1.004 49 T CA -0.413 61.776 62.100 0.148 0.000 1.106 49 T CB 0.351 69.304 68.868 0.142 0.000 0.949 49 T HN 0.636 nan 8.240 nan 0.000 0.520 50 D N 2.182 122.631 120.400 0.081 0.000 2.271 50 D HA -0.149 4.492 4.640 0.001 0.000 0.207 50 D C 2.018 178.339 176.300 0.036 0.000 0.983 50 D CA 0.989 55.019 54.000 0.050 0.000 0.878 50 D CB 0.163 40.980 40.800 0.029 0.000 0.920 50 D HN 0.618 nan 8.370 nan 0.000 0.479 51 A N 1.223 124.074 122.820 0.052 0.000 1.898 51 A HA -0.206 4.114 4.320 0.001 0.000 0.216 51 A C 1.994 179.597 177.584 0.031 0.000 1.181 51 A CA 1.564 53.624 52.037 0.037 0.000 0.620 51 A CB -0.709 18.326 19.000 0.059 0.000 0.819 51 A HN 0.198 nan 8.150 nan 0.000 0.442 52 N N -0.039 118.709 118.700 0.080 0.000 2.309 52 N HA -0.081 4.660 4.740 0.001 0.000 0.182 52 N C 1.656 177.131 175.510 -0.058 0.000 1.018 52 N CA 1.460 54.552 53.050 0.069 0.000 0.876 52 N CB -0.284 38.332 38.487 0.214 0.000 0.972 52 N HN 0.678 nan 8.380 nan 0.000 0.434 53 I N -1.707 118.826 120.570 -0.062 0.000 2.585 53 I HA 0.043 4.213 4.170 0.001 0.000 0.254 53 I C 1.333 177.394 176.117 -0.094 0.000 1.129 53 I CA 0.795 62.024 61.300 -0.119 0.000 1.455 53 I CB -0.303 37.637 38.000 -0.101 0.000 1.111 53 I HN 0.004 nan 8.210 nan 0.000 0.433 54 K N 1.743 122.104 120.400 -0.066 0.000 2.525 54 K HA -0.000 4.320 4.320 0.001 0.000 0.192 54 K C 1.691 178.235 176.600 -0.093 0.000 1.029 54 K CA 0.818 57.065 56.287 -0.068 0.000 1.029 54 K CB -0.119 32.353 32.500 -0.046 0.000 0.814 54 K HN 0.231 nan 8.250 nan 0.000 0.503 55 K N 2.579 122.907 120.400 -0.120 0.000 2.211 55 K HA -0.055 4.266 4.320 0.001 0.000 0.201 55 K C -0.177 176.301 176.600 -0.203 0.000 1.052 55 K CA 0.652 56.833 56.287 -0.177 0.000 0.973 55 K CB -0.215 32.160 32.500 -0.208 0.000 0.766 55 K HN 0.442 nan 8.250 nan 0.000 0.466 56 N N 1.158 119.751 118.700 -0.180 0.000 2.837 56 N HA -0.162 4.578 4.740 0.001 0.000 0.293 56 N C -0.544 174.847 175.510 -0.198 0.000 1.035 56 N CA 0.964 53.925 53.050 -0.148 0.000 0.831 56 N CB -1.772 36.684 38.487 -0.052 0.000 0.957 56 N HN 0.104 nan 8.380 nan 0.000 0.594 57 V N -1.123 118.537 119.914 -0.423 0.000 2.850 57 V HA 0.645 4.766 4.120 0.001 0.000 0.315 57 V C 0.656 176.318 176.094 -0.720 0.000 1.064 57 V CA -1.422 60.559 62.300 -0.531 0.000 0.979 57 V CB 1.917 33.365 31.823 -0.625 0.000 1.039 57 V HN 0.383 nan 8.190 nan 0.000 0.452 58 L N 3.436 124.291 121.223 -0.614 0.000 2.255 58 L HA 0.503 4.844 4.340 0.001 0.000 0.289 58 L C -0.557 176.096 176.870 -0.361 0.000 1.046 58 L CA -0.345 54.146 54.840 -0.581 0.000 0.816 58 L CB 0.426 42.181 42.059 -0.505 0.000 1.197 58 L HN 0.837 nan 8.230 nan 0.000 0.427 59 W N 5.360 126.547 121.300 -0.188 0.000 2.812 59 W HA 0.130 4.790 4.660 0.001 0.000 0.376 59 W C 0.043 176.548 176.519 -0.023 0.000 1.309 59 W CA -0.690 56.558 57.345 -0.162 0.000 1.479 59 W CB -0.190 29.081 29.460 -0.316 0.000 1.595 59 W HN 0.566 nan 8.180 nan 0.000 0.508 60 D N 0.329 120.860 120.400 0.219 0.000 2.269 60 D HA 0.096 4.736 4.640 0.001 0.000 0.244 60 D C 1.133 177.548 176.300 0.192 0.000 0.992 60 D CA -0.758 53.361 54.000 0.199 0.000 0.894 60 D CB 0.930 41.769 40.800 0.066 0.000 1.248 60 D HN 0.401 nan 8.370 nan 0.000 0.468 61 E N 1.267 121.506 120.200 0.065 0.000 2.483 61 E HA -0.287 4.064 4.350 0.001 0.000 0.205 61 E C 0.034 176.436 176.600 -0.330 0.000 1.075 61 E CA 1.034 57.288 56.400 -0.243 0.000 0.889 61 E CB -0.607 28.659 29.700 -0.723 0.000 0.816 61 E HN 0.612 nan 8.360 nan 0.000 0.567 62 N N 1.159 119.802 118.700 -0.094 0.000 2.428 62 N HA -0.051 4.690 4.740 0.001 0.000 0.181 62 N C 1.681 177.184 175.510 -0.011 0.000 1.028 62 N CA 0.802 53.832 53.050 -0.033 0.000 0.877 62 N CB -0.053 38.451 38.487 0.028 0.000 1.064 62 N HN 0.366 nan 8.380 nan 0.000 0.434 63 N N 0.733 119.443 118.700 0.017 0.000 2.459 63 N HA -0.101 4.639 4.740 0.001 0.000 0.181 63 N C 1.409 176.934 175.510 0.024 0.000 1.046 63 N CA 0.509 53.551 53.050 -0.013 0.000 0.904 63 N CB 0.017 38.523 38.487 0.031 0.000 0.964 63 N HN 0.152 nan 8.380 nan 0.000 0.444 64 M N 0.978 120.672 119.600 0.157 0.000 2.319 64 M HA 0.062 4.543 4.480 0.001 0.000 0.265 64 M C 1.819 178.161 176.300 0.070 0.000 1.068 64 M CA 0.804 56.224 55.300 0.200 0.000 1.118 64 M CB -0.590 32.107 32.600 0.161 0.000 1.395 64 M HN 0.149 nan 8.290 nan 0.000 0.435 65 S N -0.331 115.365 115.700 -0.007 0.000 2.446 65 S HA -0.045 4.426 4.470 0.001 0.000 0.225 65 S C 1.693 176.280 174.600 -0.022 0.000 1.016 65 S CA 0.558 58.760 58.200 0.004 0.000 0.943 65 S CB 0.028 63.251 63.200 0.038 0.000 0.786 65 S HN 0.472 nan 8.310 nan 0.000 0.508 66 E N -0.706 119.433 120.200 -0.101 0.000 2.208 66 E HA -0.117 4.234 4.350 0.001 0.000 0.193 66 E C 1.479 177.901 176.600 -0.297 0.000 0.988 66 E CA 0.594 56.873 56.400 -0.203 0.000 0.828 66 E CB -0.034 29.487 29.700 -0.297 0.000 0.763 66 E HN 0.739 nan 8.360 nan 0.000 0.478 67 Y N 0.375 120.412 120.300 -0.440 0.000 2.176 67 Y HA -0.123 4.427 4.550 0.001 0.000 0.291 67 Y C 2.013 177.882 175.900 -0.053 0.000 1.122 67 Y CA 0.980 58.948 58.100 -0.220 0.000 1.128 67 Y CB -0.005 38.485 38.460 0.049 0.000 1.005 67 Y HN -0.042 nan 8.280 nan 0.000 0.509 68 L N -0.190 120.985 121.223 -0.080 0.000 2.265 68 L HA -0.217 4.124 4.340 0.001 0.000 0.215 68 L C 2.594 179.389 176.870 -0.125 0.000 1.117 68 L CA 1.886 56.627 54.840 -0.165 0.000 0.782 68 L CB -0.525 41.502 42.059 -0.052 0.000 0.914 68 L HN 0.315 nan 8.230 nan 0.000 0.441 69 T N -1.540 112.970 114.554 -0.074 0.000 3.023 69 T HA -0.110 4.241 4.350 0.001 0.000 0.266 69 T C 0.774 175.448 174.700 -0.043 0.000 1.093 69 T CA 0.806 62.882 62.100 -0.040 0.000 1.129 69 T CB -0.155 68.708 68.868 -0.009 0.000 0.899 69 T HN 0.445 nan 8.240 nan 0.000 0.491 70 N N -0.261 118.402 118.700 -0.062 0.000 3.354 70 N HA 0.167 4.907 4.740 0.001 0.000 0.196 70 N C -2.810 172.676 175.510 -0.039 0.000 1.486 70 N CA -0.780 52.248 53.050 -0.037 0.000 0.768 70 N CB 1.259 39.755 38.487 0.016 0.000 1.625 70 N HN -0.073 nan 8.380 nan 0.000 0.636 71 P HA -0.160 nan 4.420 nan 0.000 0.216 71 P C 0.524 177.869 177.300 0.075 0.000 1.153 71 P CA 1.433 64.376 63.100 -0.262 0.000 0.858 71 P CB 0.269 31.695 31.700 -0.456 0.000 0.789 72 K N -0.913 119.522 120.400 0.058 0.000 2.486 72 K HA -0.031 4.289 4.320 0.001 0.000 0.194 72 K C 1.968 178.633 176.600 0.109 0.000 1.033 72 K CA 0.594 56.938 56.287 0.096 0.000 1.004 72 K CB -0.025 32.510 32.500 0.058 0.000 0.798 72 K HN 0.081 nan 8.250 nan 0.000 0.495 73 K N -0.393 120.084 120.400 0.128 0.000 2.242 73 K HA -0.049 4.272 4.320 0.001 0.000 0.200 73 K C 1.557 178.273 176.600 0.193 0.000 1.050 73 K CA 0.556 56.921 56.287 0.130 0.000 0.981 73 K CB 0.121 32.690 32.500 0.114 0.000 0.795 73 K HN 0.041 nan 8.250 nan 0.000 0.477 74 Y N 0.856 121.234 120.300 0.129 0.000 2.231 74 Y HA 0.178 4.729 4.550 0.001 0.000 0.294 74 Y C 0.335 176.343 175.900 0.179 0.000 1.120 74 Y CA 0.817 59.026 58.100 0.181 0.000 1.141 74 Y CB 0.550 39.201 38.460 0.317 0.000 1.022 74 Y HN -0.148 nan 8.280 nan 0.000 0.523 75 I N 2.421 123.138 120.570 0.245 0.000 2.464 75 I HA 0.280 4.451 4.170 0.001 0.000 0.277 75 I C -2.608 173.585 176.117 0.126 0.000 1.040 75 I CA -2.101 59.271 61.300 0.121 0.000 1.153 75 I CB 1.478 39.628 38.000 0.250 0.000 1.274 75 I HN -0.065 nan 8.210 nan 0.000 0.469 76 P HA 0.147 nan 4.420 nan 0.000 0.271 76 P C 0.819 178.154 177.300 0.058 0.000 1.226 76 P CA 0.556 63.688 63.100 0.054 0.000 0.765 76 P CB 0.835 32.549 31.700 0.024 0.000 0.835 77 G N 1.542 110.382 108.800 0.066 0.000 2.141 77 G HA2 -0.221 3.739 3.960 0.001 0.000 0.242 77 G HA3 -0.221 3.739 3.960 0.001 0.000 0.242 77 G C 0.452 175.406 174.900 0.089 0.000 0.982 77 G CA 0.067 45.205 45.100 0.064 0.000 0.662 77 G HN 0.700 nan 8.290 nan 0.000 0.527 78 T N 0.626 115.252 114.554 0.121 0.000 2.907 78 T HA 0.443 4.793 4.350 0.001 0.000 0.298 78 T C 1.542 176.320 174.700 0.131 0.000 1.017 78 T CA 0.565 62.763 62.100 0.163 0.000 1.118 78 T CB 0.603 69.620 68.868 0.248 0.000 0.948 78 T HN 0.420 nan 8.240 nan 0.000 0.531 79 K N 5.116 125.598 120.400 0.136 0.000 2.437 79 K HA 0.083 4.404 4.320 0.001 0.000 0.198 79 K C 0.644 177.302 176.600 0.096 0.000 1.024 79 K CA -0.169 56.177 56.287 0.099 0.000 1.148 79 K CB -0.328 32.220 32.500 0.081 0.000 0.860 79 K HN 0.649 nan 8.250 nan 0.000 0.515 80 M N 2.338 122.013 119.600 0.125 0.000 2.429 80 M HA 0.122 4.603 4.480 0.001 0.000 0.334 80 M C -0.212 176.116 176.300 0.046 0.000 1.560 80 M CA 0.016 55.377 55.300 0.102 0.000 1.291 80 M CB 0.367 33.056 32.600 0.149 0.000 1.754 80 M HN 0.225 nan 8.290 nan 0.000 0.456 81 A N 7.204 130.040 122.820 0.028 0.000 2.981 81 A HA 0.430 4.750 4.320 0.001 0.000 0.280 81 A C -0.347 177.231 177.584 -0.010 0.000 1.797 81 A CA -0.041 52.001 52.037 0.009 0.000 1.456 81 A CB -0.800 18.203 19.000 0.005 0.000 1.057 81 A HN 0.907 nan 8.150 nan 0.000 0.602 82 I N -0.177 120.379 120.570 -0.023 0.000 2.722 82 I HA 0.421 4.592 4.170 0.001 0.000 0.295 82 I C 1.276 177.364 176.117 -0.050 0.000 1.161 82 I CA -0.506 60.768 61.300 -0.044 0.000 1.032 82 I CB 2.272 40.233 38.000 -0.066 0.000 1.244 82 I HN 0.437 nan 8.210 nan 0.000 0.421 83 G N 3.228 112.003 108.800 -0.042 0.000 2.396 83 G HA2 0.437 4.398 3.960 0.001 0.000 0.214 83 G HA3 0.437 4.398 3.960 0.001 0.000 0.214 83 G C 0.621 175.492 174.900 -0.048 0.000 1.166 83 G CA 0.690 45.769 45.100 -0.035 0.000 0.793 83 G HN 1.192 nan 8.290 nan 0.000 0.533 84 G N -1.294 107.470 108.800 -0.061 0.000 2.515 84 G HA2 0.022 3.983 3.960 0.001 0.000 0.686 84 G HA3 0.022 3.983 3.960 0.001 0.000 0.686 84 G C -0.655 174.220 174.900 -0.043 0.000 1.274 84 G CA -0.667 44.390 45.100 -0.071 0.000 0.874 84 G HN 0.616 nan 8.290 nan 0.000 0.631 85 L N 0.572 121.772 121.223 -0.037 0.000 2.261 85 L HA 0.413 4.753 4.340 0.001 0.000 0.289 85 L C 1.347 178.215 176.870 -0.003 0.000 1.059 85 L CA -0.519 54.314 54.840 -0.012 0.000 0.816 85 L CB 1.108 43.169 42.059 0.004 0.000 1.191 85 L HN 0.675 nan 8.230 nan 0.000 0.431 86 K N 1.706 122.106 120.400 0.001 0.000 2.444 86 K HA 0.093 4.413 4.320 0.001 0.000 0.193 86 K C -0.041 176.567 176.600 0.013 0.000 1.024 86 K CA 0.400 56.691 56.287 0.006 0.000 1.077 86 K CB 0.252 32.754 32.500 0.003 0.000 0.833 86 K HN 0.407 nan 8.250 nan 0.000 0.517 87 K N 0.651 121.061 120.400 0.017 0.000 2.244 87 K HA 0.114 4.435 4.320 0.001 0.000 0.260 87 K C 0.174 176.793 176.600 0.032 0.000 0.951 87 K CA -0.270 56.029 56.287 0.020 0.000 0.826 87 K CB 1.836 34.345 32.500 0.015 0.000 1.108 87 K HN -0.071 nan 8.250 nan 0.000 0.433 88 E N 1.703 121.923 120.200 0.033 0.000 2.209 88 E HA -0.224 4.126 4.350 0.001 0.000 0.196 88 E C 0.989 177.617 176.600 0.046 0.000 0.993 88 E CA 1.423 57.852 56.400 0.047 0.000 0.819 88 E CB 0.297 30.018 29.700 0.036 0.000 0.745 88 E HN 0.262 nan 8.360 nan 0.000 0.477 89 K N 0.566 120.983 120.400 0.027 0.000 2.167 89 K HA -0.056 4.265 4.320 0.001 0.000 0.203 89 K C 1.349 177.974 176.600 0.042 0.000 1.052 89 K CA 1.004 57.303 56.287 0.020 0.000 0.956 89 K CB 0.151 32.653 32.500 0.004 0.000 0.735 89 K HN 0.120 nan 8.250 nan 0.000 0.451 90 D N -0.233 120.194 120.400 0.045 0.000 2.178 90 D HA -0.097 4.544 4.640 0.001 0.000 0.202 90 D C 1.833 178.186 176.300 0.088 0.000 0.974 90 D CA 0.814 54.847 54.000 0.054 0.000 0.841 90 D CB 0.155 40.978 40.800 0.038 0.000 0.953 90 D HN 0.149 nan 8.370 nan 0.000 0.478 91 R N 0.499 121.060 120.500 0.101 0.000 2.062 91 R HA 0.021 4.361 4.340 0.001 0.000 0.229 91 R C 2.075 178.520 176.300 0.242 0.000 1.128 91 R CA 0.718 56.906 56.100 0.146 0.000 0.960 91 R CB -0.075 30.310 30.300 0.142 0.000 0.855 91 R HN 0.225 nan 8.270 nan 0.000 0.432 92 N N 0.315 119.151 118.700 0.227 0.000 2.188 92 N HA -0.132 4.608 4.740 0.001 0.000 0.184 92 N C 1.000 176.625 175.510 0.192 0.000 1.018 92 N CA 1.023 54.218 53.050 0.241 0.000 0.858 92 N CB -0.016 38.444 38.487 -0.046 0.000 0.989 92 N HN 0.187 nan 8.380 nan 0.000 0.426 93 D N 1.402 121.874 120.400 0.120 0.000 2.097 93 D HA -0.112 4.528 4.640 0.001 0.000 0.195 93 D C 2.009 178.404 176.300 0.158 0.000 0.989 93 D CA 0.384 54.444 54.000 0.101 0.000 0.827 93 D CB -0.308 40.528 40.800 0.060 0.000 0.966 93 D HN 0.141 nan 8.370 nan 0.000 0.456 94 L N 0.910 122.243 121.223 0.184 0.000 2.056 94 L HA -0.101 4.240 4.340 0.001 0.000 0.207 94 L C 1.909 178.939 176.870 0.267 0.000 1.078 94 L CA 1.155 56.140 54.840 0.242 0.000 0.749 94 L CB -0.399 41.791 42.059 0.218 0.000 0.901 94 L HN -0.033 nan 8.230 nan 0.000 0.433 95 I N -0.142 120.575 120.570 0.245 0.000 2.546 95 I HA -0.182 3.989 4.170 0.001 0.000 0.255 95 I C 2.458 178.645 176.117 0.116 0.000 1.163 95 I CA 0.874 62.278 61.300 0.172 0.000 1.457 95 I CB -1.618 36.391 38.000 0.015 0.000 1.092 95 I HN 0.234 nan 8.210 nan 0.000 0.434 96 T N 0.594 115.282 114.554 0.224 0.000 2.708 96 T HA -0.228 4.122 4.350 0.001 0.000 0.266 96 T C 1.880 176.628 174.700 0.081 0.000 1.037 96 T CA 1.516 63.705 62.100 0.148 0.000 1.146 96 T CB -0.484 68.466 68.868 0.136 0.000 0.865 96 T HN 0.310 nan 8.240 nan 0.000 0.435 97 Y N 1.535 121.838 120.300 0.004 0.000 2.145 97 Y HA -0.037 4.514 4.550 0.001 0.000 0.286 97 Y C 2.130 177.981 175.900 -0.081 0.000 1.145 97 Y CA 0.920 58.994 58.100 -0.043 0.000 1.148 97 Y CB -0.596 37.841 38.460 -0.038 0.000 0.981 97 Y HN 0.082 nan 8.280 nan 0.000 0.507 98 L N 0.552 121.704 121.223 -0.118 0.000 2.083 98 L HA -0.244 4.096 4.340 0.001 0.000 0.209 98 L C 2.463 179.269 176.870 -0.107 0.000 1.083 98 L CA 2.009 56.760 54.840 -0.148 0.000 0.752 98 L CB -0.595 41.579 42.059 0.192 0.000 0.899 98 L HN 0.311 nan 8.230 nan 0.000 0.433 99 K N 0.327 120.524 120.400 -0.339 0.000 2.211 99 K HA -0.172 4.149 4.320 0.001 0.000 0.203 99 K C 2.118 178.526 176.600 -0.320 0.000 1.050 99 K CA 1.150 57.062 56.287 -0.626 0.000 0.945 99 K CB 0.193 32.212 32.500 -0.803 0.000 0.732 99 K HN 0.410 nan 8.250 nan 0.000 0.451 100 K N -0.899 119.351 120.400 -0.251 0.000 2.137 100 K HA 0.075 4.395 4.320 0.001 0.000 0.202 100 K C 1.981 178.443 176.600 -0.231 0.000 1.052 100 K CA 0.966 57.139 56.287 -0.190 0.000 0.961 100 K CB -0.079 32.355 32.500 -0.110 0.000 0.741 100 K HN 0.002 nan 8.250 nan 0.000 0.452 101 A N 1.341 123.912 122.820 -0.415 0.000 2.014 101 A HA -0.027 4.293 4.320 0.001 0.000 0.218 101 A C 1.965 179.390 177.584 -0.265 0.000 1.163 101 A CA 0.966 52.730 52.037 -0.456 0.000 0.652 101 A CB -0.613 17.786 19.000 -1.002 0.000 0.808 101 A HN 0.535 nan 8.150 nan 0.000 0.449 102 C N 0.671 119.848 119.300 -0.205 0.000 2.697 102 C HA 0.189 4.649 4.460 0.001 0.000 0.267 102 C C 1.007 175.879 174.990 -0.197 0.000 1.278 102 C CA -1.091 57.849 59.018 -0.130 0.000 1.708 102 C CB -1.521 26.244 27.740 0.041 0.000 1.860 102 C HN 0.494 nan 8.230 nan 0.000 0.589 103 E N 0.000 120.113 120.200 -0.144 0.000 2.725 103 E HA 0.000 4.351 4.350 0.001 0.000 0.291 103 E CA 0.000 56.331 56.400 -0.115 0.000 0.976 103 E CB 0.000 29.659 29.700 -0.069 0.000 0.812 103 E HN 0.000 nan 8.360 nan 0.000 0.440