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 1cz3_1_B DATA FIRST_RESID 1 DATA SEQUENCE AKVIFVLAMD VSGKIASSVE SWSSFEDRKN FRKITTEIGN VVMGRITFEE DATA SEQUENCE IGRPLPERLN VVLTRRPKTS NNPSLVFFNG SPADVVKFLE GKGYERVAVI DATA SEQUENCE GGKTVFTEFL REKLVDELFV TVEPYVFGKG IPFFDEFEGY FPLKLLEMRR DATA SEQUENCE LNERGTLFLK YSVEKSHR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.596 177.584 0.020 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 19.020 19.000 0.033 0.000 0.831 2 K N 1.255 121.660 120.400 0.008 0.000 2.205 2 K HA 0.684 5.003 4.320 -0.001 0.000 0.279 2 K C -0.817 175.768 176.600 -0.024 0.000 1.027 2 K CA -0.561 55.723 56.287 -0.006 0.000 0.932 2 K CB 1.535 34.028 32.500 -0.012 0.000 1.032 2 K HN 0.357 nan 8.250 nan 0.000 0.466 3 V N 5.198 125.095 119.914 -0.028 0.000 2.439 3 V HA 0.343 4.462 4.120 -0.001 0.000 0.282 3 V C -0.058 175.970 176.094 -0.110 0.000 1.039 3 V CA -0.641 61.633 62.300 -0.042 0.000 0.913 3 V CB 0.742 32.583 31.823 0.029 0.000 0.983 3 V HN 0.711 nan 8.190 nan 0.000 0.460 4 I N 4.896 125.388 120.570 -0.130 0.000 2.466 4 I HA 0.423 4.593 4.170 -0.001 0.000 0.289 4 I C -0.877 175.244 176.117 0.006 0.000 1.026 4 I CA -0.450 60.716 61.300 -0.224 0.000 1.078 4 I CB 1.818 39.516 38.000 -0.503 0.000 1.249 4 I HN 0.349 nan 8.210 nan 0.000 0.429 5 F N 5.625 125.465 119.950 -0.184 0.000 2.396 5 F HA 0.408 4.934 4.527 -0.002 0.000 0.343 5 F C 0.278 176.083 175.800 0.009 0.000 1.104 5 F CA -0.855 57.155 58.000 0.018 0.000 1.161 5 F CB 1.452 40.485 39.000 0.056 0.000 1.146 5 F HN -0.017 nan 8.300 nan 0.000 0.522 6 V N 6.125 126.217 119.914 0.297 0.000 2.409 6 V HA 0.589 4.708 4.120 -0.001 0.000 0.290 6 V C -0.482 175.847 176.094 0.392 0.000 1.017 6 V CA -0.650 61.838 62.300 0.315 0.000 0.841 6 V CB 1.535 33.494 31.823 0.227 0.000 1.003 6 V HN 0.627 nan 8.190 nan 0.000 0.426 7 L N 2.668 124.080 121.223 0.314 0.000 2.568 7 L HA 1.134 5.473 4.340 -0.001 0.000 0.257 7 L C -0.609 176.367 176.870 0.177 0.000 1.024 7 L CA -0.857 54.122 54.840 0.233 0.000 0.854 7 L CB 2.209 44.311 42.059 0.071 0.000 1.460 7 L HN 0.545 nan 8.230 nan 0.000 0.409 8 A N 2.147 125.061 122.820 0.158 0.000 2.355 8 A HA 0.998 5.317 4.320 -0.001 0.000 0.324 8 A C -0.501 177.279 177.584 0.328 0.000 1.117 8 A CA -0.479 51.675 52.037 0.195 0.000 0.785 8 A CB 1.654 20.693 19.000 0.065 0.000 1.254 8 A HN 1.034 nan 8.150 nan 0.000 0.453 9 M N 0.659 120.464 119.600 0.342 0.000 2.813 9 M HA 0.586 5.065 4.480 -0.001 0.000 0.270 9 M C -1.434 174.964 176.300 0.163 0.000 1.267 9 M CA -0.923 54.530 55.300 0.256 0.000 0.822 9 M CB 1.632 34.266 32.600 0.057 0.000 1.671 9 M HN 0.645 nan 8.290 nan 0.000 0.468 10 D N 0.772 121.089 120.400 -0.138 0.000 2.506 10 D HA 0.296 4.936 4.640 -0.001 0.000 0.272 10 D C 0.774 176.982 176.300 -0.154 0.000 1.214 10 D CA -0.591 53.207 54.000 -0.337 0.000 1.067 10 D CB 1.040 41.240 40.800 -1.001 0.000 1.117 10 D HN 0.433 nan 8.370 nan 0.000 0.578 11 V N 0.084 119.907 119.914 -0.153 0.000 2.720 11 V HA -0.188 3.931 4.120 -0.001 0.000 0.256 11 V C 2.225 178.283 176.094 -0.060 0.000 1.082 11 V CA 2.234 64.490 62.300 -0.073 0.000 1.101 11 V CB -0.884 30.900 31.823 -0.066 0.000 0.693 11 V HN 0.734 nan 8.190 nan 0.000 0.479 12 S N -0.499 115.146 115.700 -0.091 0.000 2.575 12 S HA 0.342 4.811 4.470 -0.001 0.000 0.215 12 S C 1.472 176.057 174.600 -0.025 0.000 0.966 12 S CA 0.584 58.755 58.200 -0.048 0.000 0.911 12 S CB 0.607 63.782 63.200 -0.043 0.000 0.780 12 S HN 1.072 nan 8.310 nan 0.000 0.514 13 G N 0.782 109.569 108.800 -0.021 0.000 2.144 13 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.218 13 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.218 13 G C -0.234 174.689 174.900 0.039 0.000 0.988 13 G CA -0.167 44.944 45.100 0.018 0.000 0.659 13 G HN 0.578 nan 8.290 nan 0.000 0.522 14 K N 0.296 120.712 120.400 0.027 0.000 2.156 14 K HA 0.612 4.931 4.320 -0.001 0.000 0.271 14 K C 1.584 178.251 176.600 0.112 0.000 0.995 14 K CA -0.382 55.950 56.287 0.075 0.000 0.890 14 K CB 1.199 33.755 32.500 0.093 0.000 1.073 14 K HN 0.360 nan 8.250 nan 0.000 0.454 15 I N -1.193 119.486 120.570 0.181 0.000 3.883 15 I HA 0.343 4.512 4.170 -0.001 0.000 0.326 15 I C 0.135 176.469 176.117 0.362 0.000 1.283 15 I CA -0.251 61.223 61.300 0.290 0.000 1.161 15 I CB 0.515 38.699 38.000 0.307 0.000 1.012 15 I HN 0.369 nan 8.210 nan 0.000 0.421 16 A N 0.712 123.652 122.820 0.201 0.000 2.594 16 A HA 0.755 5.074 4.320 -0.001 0.000 0.296 16 A C -0.426 177.080 177.584 -0.130 0.000 1.056 16 A CA 0.166 52.297 52.037 0.158 0.000 0.693 16 A CB 1.175 20.263 19.000 0.146 0.000 1.278 16 A HN 0.409 nan 8.150 nan 0.000 0.408 17 S N -0.555 114.964 115.700 -0.302 0.000 2.703 17 S HA 0.641 5.111 4.470 -0.001 0.000 0.273 17 S C 0.703 175.068 174.600 -0.391 0.000 1.178 17 S CA 0.447 58.332 58.200 -0.525 0.000 0.838 17 S CB 0.642 63.100 63.200 -1.236 0.000 1.178 17 S HN 2.081 nan 8.310 nan 0.000 0.494 18 S N -0.102 115.375 115.700 -0.371 0.000 2.501 18 S HA 0.206 4.675 4.470 -0.001 0.000 0.220 18 S C 0.714 175.181 174.600 -0.222 0.000 0.997 18 S CA 0.284 58.352 58.200 -0.221 0.000 0.919 18 S CB -0.645 62.461 63.200 -0.156 0.000 0.778 18 S HN 0.858 nan 8.310 nan 0.000 0.523 19 V N 2.637 122.312 119.914 -0.398 0.000 2.928 19 V HA 0.137 4.256 4.120 -0.001 0.000 0.307 19 V C 0.543 176.604 176.094 -0.056 0.000 1.105 19 V CA 0.136 62.273 62.300 -0.272 0.000 1.223 19 V CB 0.231 31.772 31.823 -0.470 0.000 0.930 19 V HN 0.481 nan 8.190 nan 0.000 0.499 20 E N 2.581 122.785 120.200 0.008 0.000 2.249 20 E HA 0.349 4.698 4.350 -0.001 0.000 0.280 20 E C 0.380 177.036 176.600 0.095 0.000 1.016 20 E CA 0.165 56.597 56.400 0.053 0.000 0.830 20 E CB 1.024 30.743 29.700 0.032 0.000 1.081 20 E HN 0.714 nan 8.360 nan 0.000 0.395 21 S N 3.933 119.672 115.700 0.066 0.000 3.559 21 S HA -0.149 4.320 4.470 -0.001 0.000 0.369 21 S C 0.636 175.295 174.600 0.097 0.000 0.987 21 S CA 0.923 59.145 58.200 0.037 0.000 1.187 21 S CB -1.133 62.102 63.200 0.058 0.000 0.914 21 S HN 0.710 nan 8.310 nan 0.000 0.480 22 W N -0.470 120.778 121.300 -0.087 0.000 2.770 22 W HA 0.402 5.062 4.660 -0.001 0.000 0.256 22 W C 0.524 177.075 176.519 0.054 0.000 1.291 22 W CA 0.298 57.533 57.345 -0.184 0.000 1.396 22 W CB -0.647 28.567 29.460 -0.411 0.000 1.114 22 W HN 0.474 nan 8.180 nan 0.000 0.637 23 S N 2.742 118.109 115.700 -0.556 0.000 2.474 23 S HA 0.250 4.719 4.470 -0.001 0.000 0.276 23 S C 0.571 175.079 174.600 -0.153 0.000 1.227 23 S CA -0.219 57.652 58.200 -0.547 0.000 1.050 23 S CB 0.427 63.187 63.200 -0.733 0.000 0.939 23 S HN 0.244 nan 8.310 nan 0.000 0.490 24 S N 4.859 120.544 115.700 -0.025 0.000 2.603 24 S HA 0.296 4.765 4.470 -0.001 0.000 0.268 24 S C 0.924 175.553 174.600 0.050 0.000 1.317 24 S CA -0.628 57.613 58.200 0.070 0.000 1.012 24 S CB 0.328 63.596 63.200 0.113 0.000 0.926 24 S HN 0.728 nan 8.310 nan 0.000 0.539 25 F N 1.837 121.774 119.950 -0.022 0.000 2.095 25 F HA -0.081 4.445 4.527 -0.002 0.000 0.298 25 F C 2.056 177.839 175.800 -0.029 0.000 1.104 25 F CA 2.159 60.142 58.000 -0.028 0.000 1.232 25 F CB -0.585 38.406 39.000 -0.015 0.000 0.987 25 F HN 0.707 nan 8.300 nan 0.000 0.475 26 E N 0.140 120.369 120.200 0.049 0.000 2.110 26 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 26 E C 1.896 178.415 176.600 -0.135 0.000 0.988 26 E CA 1.365 57.733 56.400 -0.054 0.000 0.804 26 E CB -0.564 29.167 29.700 0.052 0.000 0.745 26 E HN 0.492 nan 8.360 nan 0.000 0.458 27 D N 0.648 120.995 120.400 -0.089 0.000 2.097 27 D HA -0.159 4.480 4.640 -0.001 0.000 0.195 27 D C 1.742 177.971 176.300 -0.118 0.000 0.989 27 D CA 1.259 55.206 54.000 -0.088 0.000 0.827 27 D CB 0.042 40.808 40.800 -0.056 0.000 0.966 27 D HN 0.045 nan 8.370 nan 0.000 0.456 28 R N 0.055 120.443 120.500 -0.186 0.000 2.081 28 R HA -0.091 4.249 4.340 -0.001 0.000 0.235 28 R C 2.488 178.686 176.300 -0.170 0.000 1.131 28 R CA 1.237 57.225 56.100 -0.186 0.000 0.960 28 R CB -0.245 29.908 30.300 -0.245 0.000 0.856 28 R HN 0.221 nan 8.270 nan 0.000 0.436 29 K N 1.007 121.205 120.400 -0.336 0.000 2.026 29 K HA -0.201 4.118 4.320 -0.001 0.000 0.208 29 K C 1.901 178.394 176.600 -0.179 0.000 1.048 29 K CA 1.852 57.950 56.287 -0.315 0.000 0.929 29 K CB -0.122 32.118 32.500 -0.434 0.000 0.713 29 K HN -0.016 nan 8.250 nan 0.000 0.439 30 N N -0.010 118.578 118.700 -0.187 0.000 2.104 30 N HA -0.205 4.534 4.740 -0.001 0.000 0.190 30 N C 1.593 177.015 175.510 -0.146 0.000 1.024 30 N CA 1.451 54.365 53.050 -0.226 0.000 0.853 30 N CB -0.288 37.974 38.487 -0.375 0.000 1.008 30 N HN 0.264 nan 8.380 nan 0.000 0.424 31 F N 1.221 121.055 119.950 -0.193 0.000 2.102 31 F HA -0.087 4.439 4.527 -0.002 0.000 0.298 31 F C 2.540 178.290 175.800 -0.084 0.000 1.105 31 F CA 1.483 59.419 58.000 -0.106 0.000 1.239 31 F CB -0.327 38.618 39.000 -0.093 0.000 0.991 31 F HN -0.009 nan 8.300 nan 0.000 0.474 32 R N 0.733 121.260 120.500 0.046 0.000 2.070 32 R HA -0.176 4.163 4.340 -0.001 0.000 0.233 32 R C 2.282 178.506 176.300 -0.126 0.000 1.137 32 R CA 2.010 58.086 56.100 -0.040 0.000 0.945 32 R CB -0.259 30.040 30.300 -0.002 0.000 0.845 32 R HN 0.251 nan 8.270 nan 0.000 0.430 33 K N 0.214 120.547 120.400 -0.112 0.000 2.009 33 K HA -0.172 4.148 4.320 -0.001 0.000 0.210 33 K C 2.201 178.736 176.600 -0.108 0.000 1.049 33 K CA 1.961 58.187 56.287 -0.101 0.000 0.929 33 K CB -0.308 32.132 32.500 -0.100 0.000 0.714 33 K HN 0.268 nan 8.250 nan 0.000 0.440 34 I N 1.427 121.918 120.570 -0.133 0.000 2.142 34 I HA -0.284 3.885 4.170 -0.001 0.000 0.240 34 I C 2.722 178.754 176.117 -0.142 0.000 1.078 34 I CA 1.828 63.080 61.300 -0.080 0.000 1.343 34 I CB -0.801 37.203 38.000 0.007 0.000 1.046 34 I HN 0.370 nan 8.210 nan 0.000 0.405 35 T N -2.112 112.249 114.554 -0.322 0.000 2.821 35 T HA -0.156 4.194 4.350 -0.001 0.000 0.267 35 T C 1.861 176.439 174.700 -0.203 0.000 1.046 35 T CA 1.615 63.507 62.100 -0.347 0.000 1.139 35 T CB -1.081 67.411 68.868 -0.626 0.000 0.871 35 T HN 0.494 nan 8.240 nan 0.000 0.454 36 T N -0.070 114.391 114.554 -0.156 0.000 2.904 36 T HA 0.016 4.366 4.350 -0.001 0.000 0.267 36 T C 1.865 176.535 174.700 -0.051 0.000 1.059 36 T CA 1.145 63.194 62.100 -0.085 0.000 1.137 36 T CB -0.450 68.382 68.868 -0.061 0.000 0.879 36 T HN 0.512 nan 8.240 nan 0.000 0.467 37 E N 0.685 120.855 120.200 -0.051 0.000 2.077 37 E HA -0.040 4.309 4.350 -0.001 0.000 0.193 37 E C 2.076 178.676 176.600 -0.000 0.000 0.989 37 E CA 1.139 57.530 56.400 -0.016 0.000 0.800 37 E CB -0.248 29.447 29.700 -0.008 0.000 0.746 37 E HN 0.582 nan 8.360 nan 0.000 0.452 38 I N -0.811 119.743 120.570 -0.028 0.000 2.439 38 I HA -0.115 4.054 4.170 -0.001 0.000 0.251 38 I C 1.801 177.906 176.117 -0.019 0.000 1.139 38 I CA 0.991 62.275 61.300 -0.027 0.000 1.438 38 I CB -0.014 37.933 38.000 -0.088 0.000 1.085 38 I HN 0.434 nan 8.210 nan 0.000 0.427 39 G N 1.554 110.319 108.800 -0.059 0.000 2.195 39 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.246 39 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.246 39 G C 0.040 174.783 174.900 -0.263 0.000 0.984 39 G CA 0.384 45.465 45.100 -0.032 0.000 0.633 39 G HN 0.623 nan 8.290 nan 0.000 0.525 40 N N -1.531 116.938 118.700 -0.384 0.000 2.591 40 N HA 0.701 5.440 4.740 -0.001 0.000 0.263 40 N C -0.842 174.494 175.510 -0.290 0.000 1.308 40 N CA -0.356 52.428 53.050 -0.442 0.000 0.837 40 N CB 2.277 40.283 38.487 -0.801 0.000 1.548 40 N HN 1.177 nan 8.380 nan 0.000 0.493 41 V N -2.074 117.707 119.914 -0.222 0.000 2.760 41 V HA 0.838 4.957 4.120 -0.001 0.000 0.309 41 V C -1.151 174.852 176.094 -0.152 0.000 1.077 41 V CA -0.846 61.357 62.300 -0.162 0.000 0.910 41 V CB 1.457 33.232 31.823 -0.080 0.000 1.008 41 V HN 0.554 nan 8.190 nan 0.000 0.424 42 V N 6.492 126.311 119.914 -0.158 0.000 2.409 42 V HA 0.743 4.863 4.120 -0.001 0.000 0.291 42 V C 0.077 176.075 176.094 -0.160 0.000 1.020 42 V CA -0.195 62.018 62.300 -0.146 0.000 0.848 42 V CB 1.406 33.142 31.823 -0.145 0.000 0.990 42 V HN 1.137 nan 8.190 nan 0.000 0.430 43 M N 3.576 123.108 119.600 -0.113 0.000 2.664 43 M HA 0.914 5.393 4.480 -0.001 0.000 0.279 43 M C -0.022 176.252 176.300 -0.043 0.000 1.275 43 M CA -0.608 54.628 55.300 -0.107 0.000 0.829 43 M CB 2.180 34.759 32.600 -0.036 0.000 1.727 43 M HN 0.551 nan 8.290 nan 0.000 0.459 44 G N 0.238 109.021 108.800 -0.029 0.000 2.502 44 G HA2 0.389 4.349 3.960 -0.001 0.000 0.305 44 G HA3 0.389 4.349 3.960 -0.001 0.000 0.305 44 G C 0.097 175.065 174.900 0.113 0.000 1.190 44 G CA -0.703 44.419 45.100 0.036 0.000 0.933 44 G HN 0.921 nan 8.290 nan 0.000 0.503 45 R N -0.434 120.150 120.500 0.140 0.000 2.120 45 R HA -0.094 4.245 4.340 -0.001 0.000 0.234 45 R C 2.344 178.756 176.300 0.187 0.000 1.123 45 R CA 0.768 56.997 56.100 0.216 0.000 0.975 45 R CB -0.159 30.246 30.300 0.174 0.000 0.866 45 R HN 0.492 nan 8.270 nan 0.000 0.446 46 I N 0.259 120.898 120.570 0.116 0.000 2.142 46 I HA -0.219 3.950 4.170 -0.001 0.000 0.240 46 I C 2.115 178.276 176.117 0.073 0.000 1.078 46 I CA 1.596 62.945 61.300 0.081 0.000 1.343 46 I CB -1.456 36.582 38.000 0.064 0.000 1.046 46 I HN 0.142 nan 8.210 nan 0.000 0.405 47 T N 1.206 115.805 114.554 0.075 0.000 2.788 47 T HA -0.203 4.146 4.350 -0.001 0.000 0.268 47 T C 1.734 176.489 174.700 0.091 0.000 1.044 47 T CA 1.230 63.364 62.100 0.058 0.000 1.139 47 T CB -0.474 68.407 68.868 0.021 0.000 0.867 47 T HN 0.224 nan 8.240 nan 0.000 0.454 48 F N 2.102 122.055 119.950 0.005 0.000 2.234 48 F HA 0.000 4.526 4.527 -0.002 0.000 0.299 48 F C 2.078 177.898 175.800 0.033 0.000 1.087 48 F CA 0.954 58.965 58.000 0.017 0.000 1.340 48 F CB -0.257 38.768 39.000 0.042 0.000 1.031 48 F HN 0.213 nan 8.300 nan 0.000 0.500 49 E N -0.274 119.835 120.200 -0.152 0.000 2.158 49 E HA -0.193 4.156 4.350 -0.001 0.000 0.191 49 E C 2.027 178.516 176.600 -0.184 0.000 0.982 49 E CA 0.932 57.197 56.400 -0.226 0.000 0.823 49 E CB -0.245 29.416 29.700 -0.064 0.000 0.766 49 E HN 0.568 nan 8.360 nan 0.000 0.468 50 E N 1.184 121.321 120.200 -0.106 0.000 2.051 50 E HA -0.186 4.163 4.350 -0.001 0.000 0.192 50 E C 2.028 178.563 176.600 -0.108 0.000 0.991 50 E CA 0.959 57.312 56.400 -0.077 0.000 0.799 50 E CB 0.024 29.705 29.700 -0.032 0.000 0.748 50 E HN 0.198 nan 8.360 nan 0.000 0.449 51 I N -0.655 119.839 120.570 -0.127 0.000 2.439 51 I HA -0.096 4.073 4.170 -0.001 0.000 0.251 51 I C 1.994 178.011 176.117 -0.166 0.000 1.139 51 I CA 0.916 62.143 61.300 -0.121 0.000 1.438 51 I CB -0.155 37.809 38.000 -0.061 0.000 1.085 51 I HN 0.527 nan 8.210 nan 0.000 0.427 52 G N 1.023 109.643 108.800 -0.301 0.000 3.757 52 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.215 52 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.215 52 G C 0.327 175.047 174.900 -0.300 0.000 1.411 52 G CA 0.317 45.240 45.100 -0.294 0.000 0.896 52 G HN 0.403 nan 8.290 nan 0.000 0.581 53 R N 1.082 121.502 120.500 -0.134 0.000 2.803 53 R HA 0.735 5.074 4.340 -0.001 0.000 0.276 53 R C -3.059 173.312 176.300 0.118 0.000 0.978 53 R CA -2.363 53.738 56.100 0.001 0.000 0.939 53 R CB -0.298 30.011 30.300 0.014 0.000 1.179 53 R HN 0.276 nan 8.270 nan 0.000 0.472 54 P HA -0.016 nan 4.420 nan 0.000 0.266 54 P C -0.597 176.766 177.300 0.105 0.000 1.193 54 P CA 0.062 63.277 63.100 0.192 0.000 0.770 54 P CB 0.412 32.182 31.700 0.117 0.000 0.836 55 L N 5.253 126.529 121.223 0.089 0.000 2.313 55 L HA 0.260 4.599 4.340 -0.001 0.000 0.282 55 L C -1.694 175.200 176.870 0.039 0.000 1.092 55 L CA -2.011 52.870 54.840 0.069 0.000 0.831 55 L CB 0.356 42.471 42.059 0.093 0.000 1.159 55 L HN 0.251 nan 8.230 nan 0.000 0.442 56 P HA -0.026 nan 4.420 nan 0.000 0.267 56 P C -0.153 177.154 177.300 0.010 0.000 1.200 56 P CA 0.089 63.202 63.100 0.022 0.000 0.772 56 P CB 0.596 32.309 31.700 0.021 0.000 0.855 57 E N -1.479 118.726 120.200 0.009 0.000 3.286 57 E HA -0.237 4.112 4.350 -0.001 0.000 0.292 57 E C -0.154 176.445 176.600 -0.003 0.000 0.928 57 E CA 0.776 57.179 56.400 0.005 0.000 0.982 57 E CB -1.016 28.684 29.700 0.000 0.000 1.500 57 E HN 0.558 nan 8.360 nan 0.000 0.441 58 R N -0.107 120.387 120.500 -0.011 0.000 2.740 58 R HA 0.508 4.847 4.340 -0.001 0.000 0.273 58 R C -1.171 175.101 176.300 -0.046 0.000 0.998 58 R CA -1.014 55.062 56.100 -0.041 0.000 0.900 58 R CB 1.352 31.610 30.300 -0.071 0.000 1.223 58 R HN -0.001 nan 8.270 nan 0.000 0.466 59 L N 2.294 123.466 121.223 -0.085 0.000 2.278 59 L HA 0.306 4.645 4.340 -0.001 0.000 0.287 59 L C -0.789 176.005 176.870 -0.127 0.000 1.072 59 L CA 0.263 55.056 54.840 -0.078 0.000 0.819 59 L CB 0.467 42.480 42.059 -0.076 0.000 1.176 59 L HN 0.491 nan 8.230 nan 0.000 0.435 60 N N 4.838 123.471 118.700 -0.113 0.000 2.422 60 N HA 0.300 5.039 4.740 -0.001 0.000 0.266 60 N C -1.246 174.133 175.510 -0.218 0.000 1.007 60 N CA -0.530 52.425 53.050 -0.157 0.000 0.941 60 N CB 1.868 40.263 38.487 -0.152 0.000 1.115 60 N HN 0.362 nan 8.380 nan 0.000 0.492 61 V N 3.130 122.926 119.914 -0.196 0.000 2.357 61 V HA 0.238 4.357 4.120 -0.001 0.000 0.284 61 V C 0.182 176.144 176.094 -0.221 0.000 1.018 61 V CA -0.745 61.443 62.300 -0.187 0.000 0.841 61 V CB 1.618 33.378 31.823 -0.105 0.000 0.991 61 V HN 0.319 nan 8.190 nan 0.000 0.437 62 V N 6.667 126.386 119.914 -0.325 0.000 2.350 62 V HA 0.381 4.500 4.120 -0.001 0.000 0.276 62 V C 0.134 176.222 176.094 -0.011 0.000 1.028 62 V CA -0.461 61.687 62.300 -0.253 0.000 0.860 62 V CB 1.427 32.911 31.823 -0.564 0.000 0.990 62 V HN 0.635 nan 8.190 nan 0.000 0.453 63 L N 4.702 125.958 121.223 0.053 0.000 2.367 63 L HA 0.580 4.919 4.340 -0.001 0.000 0.275 63 L C 0.384 177.324 176.870 0.116 0.000 1.129 63 L CA 0.601 55.515 54.840 0.123 0.000 0.839 63 L CB 1.318 43.454 42.059 0.128 0.000 1.133 63 L HN 0.757 nan 8.230 nan 0.000 0.453 64 T N 1.824 116.440 114.554 0.103 0.000 2.786 64 T HA 0.295 4.644 4.350 -0.001 0.000 0.316 64 T C 0.475 175.185 174.700 0.015 0.000 1.503 64 T CA -0.561 61.582 62.100 0.072 0.000 1.019 64 T CB 1.621 70.552 68.868 0.105 0.000 1.415 64 T HN 0.631 nan 8.240 nan 0.000 0.496 65 R N 0.216 120.716 120.500 -0.000 0.000 2.090 65 R HA 0.252 4.591 4.340 -0.001 0.000 0.219 65 R C 0.517 176.788 176.300 -0.048 0.000 1.100 65 R CA 0.363 56.445 56.100 -0.029 0.000 0.991 65 R CB 0.104 30.394 30.300 -0.018 0.000 0.893 65 R HN 0.408 nan 8.270 nan 0.000 0.443 66 R N 2.730 123.203 120.500 -0.044 0.000 2.401 66 R HA 0.092 4.431 4.340 -0.001 0.000 0.299 66 R C -2.189 174.061 176.300 -0.084 0.000 1.064 66 R CA -1.392 54.671 56.100 -0.063 0.000 1.000 66 R CB 0.209 30.470 30.300 -0.065 0.000 0.973 66 R HN 0.099 nan 8.270 nan 0.000 0.438 67 P HA 0.014 nan 4.420 nan 0.000 0.264 67 P C -0.884 176.349 177.300 -0.112 0.000 1.229 67 P CA 0.347 63.392 63.100 -0.093 0.000 0.780 67 P CB 0.672 32.322 31.700 -0.083 0.000 0.808 68 K N 2.183 122.499 120.400 -0.141 0.000 2.352 68 K HA 0.692 5.011 4.320 -0.001 0.000 0.240 68 K C -0.629 175.892 176.600 -0.130 0.000 1.017 68 K CA -0.529 55.592 56.287 -0.276 0.000 0.851 68 K CB 1.818 33.919 32.500 -0.666 0.000 1.261 68 K HN 0.264 nan 8.250 nan 0.000 0.451 69 T N -0.209 114.272 114.554 -0.121 0.000 2.843 69 T HA 0.371 4.720 4.350 -0.001 0.000 0.302 69 T C -1.628 173.201 174.700 0.215 0.000 1.232 69 T CA -0.705 61.468 62.100 0.123 0.000 1.009 69 T CB 1.672 70.574 68.868 0.057 0.000 1.254 69 T HN 0.475 nan 8.240 nan 0.000 0.504 70 S N 0.053 115.916 115.700 0.272 0.000 2.546 70 S HA 0.505 4.974 4.470 -0.001 0.000 0.274 70 S C -1.176 173.507 174.600 0.138 0.000 1.121 70 S CA -0.719 57.631 58.200 0.250 0.000 0.887 70 S CB 0.963 64.354 63.200 0.319 0.000 1.094 70 S HN 0.593 nan 8.310 nan 0.000 0.474 71 N N 2.865 121.632 118.700 0.112 0.000 3.209 71 N HA 0.318 5.057 4.740 -0.001 0.000 0.309 71 N C -0.939 174.614 175.510 0.071 0.000 1.384 71 N CA -0.145 52.952 53.050 0.078 0.000 1.173 71 N CB 0.067 38.592 38.487 0.063 0.000 1.460 71 N HN 0.596 nan 8.380 nan 0.000 0.534 72 N N -0.351 118.391 118.700 0.071 0.000 2.572 72 N HA 0.210 4.949 4.740 -0.001 0.000 0.287 72 N C -2.382 173.153 175.510 0.042 0.000 1.136 72 N CA -1.614 51.469 53.050 0.054 0.000 0.900 72 N CB 1.629 40.151 38.487 0.059 0.000 1.484 72 N HN -0.135 nan 8.380 nan 0.000 0.526 73 P HA -0.125 nan 4.420 nan 0.000 0.221 73 P C 0.899 178.220 177.300 0.034 0.000 1.145 73 P CA 1.005 64.130 63.100 0.042 0.000 0.795 73 P CB 0.196 31.919 31.700 0.039 0.000 0.775 74 S N -2.202 113.510 115.700 0.019 0.000 2.575 74 S HA 0.142 4.611 4.470 -0.001 0.000 0.215 74 S C 0.399 174.975 174.600 -0.040 0.000 0.966 74 S CA -0.283 57.919 58.200 0.004 0.000 0.911 74 S CB -0.666 62.540 63.200 0.009 0.000 0.780 74 S HN -0.017 nan 8.310 nan 0.000 0.514 75 L N 1.596 122.780 121.223 -0.065 0.000 2.362 75 L HA 0.774 5.113 4.340 -0.001 0.000 0.275 75 L C -1.345 175.397 176.870 -0.214 0.000 0.998 75 L CA -0.736 53.984 54.840 -0.199 0.000 0.820 75 L CB 2.124 44.060 42.059 -0.205 0.000 1.270 75 L HN 0.054 nan 8.230 nan 0.000 0.415 76 V N 5.073 124.782 119.914 -0.341 0.000 2.686 76 V HA 0.464 4.583 4.120 -0.001 0.000 0.306 76 V C -0.928 174.932 176.094 -0.389 0.000 1.065 76 V CA -0.458 61.714 62.300 -0.214 0.000 0.894 76 V CB 1.774 33.588 31.823 -0.015 0.000 1.004 76 V HN 0.534 nan 8.190 nan 0.000 0.424 77 F N 4.580 124.487 119.950 -0.071 0.000 2.385 77 F HA 0.579 5.105 4.527 -0.002 0.000 0.360 77 F C -0.339 175.439 175.800 -0.036 0.000 1.122 77 F CA -0.351 57.601 58.000 -0.080 0.000 1.090 77 F CB 1.299 40.245 39.000 -0.089 0.000 1.150 77 F HN 0.448 nan 8.300 nan 0.000 0.472 78 F N 5.097 125.010 119.950 -0.062 0.000 2.449 78 F HA 0.357 4.883 4.527 -0.002 0.000 0.342 78 F C -0.272 175.479 175.800 -0.082 0.000 1.127 78 F CA -0.773 57.136 58.000 -0.151 0.000 0.975 78 F CB 0.748 39.584 39.000 -0.273 0.000 1.146 78 F HN 0.375 nan 8.300 nan 0.000 0.444 79 N N 4.747 123.111 118.700 -0.559 0.000 2.462 79 N HA 0.587 5.326 4.740 -0.001 0.000 0.242 79 N C -0.592 174.576 175.510 -0.570 0.000 1.010 79 N CA 0.220 53.046 53.050 -0.374 0.000 0.939 79 N CB 1.042 39.357 38.487 -0.287 0.000 1.127 79 N HN 0.939 nan 8.380 nan 0.000 0.509 80 G N 0.988 109.665 108.800 -0.205 0.000 2.338 80 G HA2 0.197 4.156 3.960 -0.001 0.000 0.295 80 G HA3 0.197 4.156 3.960 -0.001 0.000 0.295 80 G C -1.121 173.855 174.900 0.127 0.000 1.461 80 G CA -0.518 44.557 45.100 -0.041 0.000 0.817 80 G HN 0.569 nan 8.290 nan 0.000 0.556 81 S N -0.007 115.746 115.700 0.087 0.000 2.634 81 S HA 0.520 4.989 4.470 -0.001 0.000 0.261 81 S C -1.543 173.028 174.600 -0.048 0.000 1.271 81 S CA -0.578 57.621 58.200 -0.001 0.000 0.985 81 S CB 1.891 65.075 63.200 -0.028 0.000 0.968 81 S HN 0.246 nan 8.310 nan 0.000 0.568 82 P HA -0.011 nan 4.420 nan 0.000 0.216 82 P C 1.551 178.693 177.300 -0.262 0.000 1.150 82 P CA 1.849 64.573 63.100 -0.627 0.000 0.837 82 P CB -0.262 30.682 31.700 -1.260 0.000 0.786 83 A N -0.274 122.457 122.820 -0.149 0.000 1.933 83 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 83 A C 1.933 179.535 177.584 0.029 0.000 1.175 83 A CA 1.945 53.960 52.037 -0.036 0.000 0.628 83 A CB -1.264 17.723 19.000 -0.022 0.000 0.814 83 A HN 0.093 nan 8.150 nan 0.000 0.444 84 D N -0.402 120.040 120.400 0.069 0.000 2.149 84 D HA -0.094 4.545 4.640 -0.001 0.000 0.201 84 D C 2.266 178.614 176.300 0.080 0.000 0.972 84 D CA 1.639 55.743 54.000 0.173 0.000 0.835 84 D CB -0.426 40.562 40.800 0.313 0.000 0.966 84 D HN 0.424 nan 8.370 nan 0.000 0.476 85 V N -0.552 119.315 119.914 -0.079 0.000 2.358 85 V HA -0.179 3.940 4.120 -0.001 0.000 0.246 85 V C 2.284 178.335 176.094 -0.071 0.000 1.047 85 V CA 1.218 63.290 62.300 -0.379 0.000 1.035 85 V CB -0.887 30.803 31.823 -0.221 0.000 0.658 85 V HN 0.008 nan 8.190 nan 0.000 0.452 86 V N 1.379 121.318 119.914 0.042 0.000 2.287 86 V HA -0.302 3.817 4.120 -0.001 0.000 0.248 86 V C 2.806 178.932 176.094 0.053 0.000 1.053 86 V CA 2.848 65.192 62.300 0.074 0.000 1.027 86 V CB -1.056 30.832 31.823 0.108 0.000 0.646 86 V HN 0.789 nan 8.190 nan 0.000 0.447 87 K N -0.229 120.209 120.400 0.065 0.000 2.097 87 K HA -0.233 4.086 4.320 -0.001 0.000 0.206 87 K C 2.213 178.868 176.600 0.090 0.000 1.049 87 K CA 1.976 58.307 56.287 0.074 0.000 0.933 87 K CB -0.358 32.198 32.500 0.093 0.000 0.717 87 K HN 0.417 nan 8.250 nan 0.000 0.442 88 F N 1.927 121.835 119.950 -0.069 0.000 2.186 88 F HA -0.078 4.448 4.527 -0.002 0.000 0.299 88 F C 1.708 177.482 175.800 -0.043 0.000 1.090 88 F CA 1.112 59.066 58.000 -0.076 0.000 1.307 88 F CB -0.094 38.732 39.000 -0.290 0.000 1.019 88 F HN -0.049 nan 8.300 nan 0.000 0.489 89 L N 0.017 121.168 121.223 -0.120 0.000 2.109 89 L HA -0.130 4.209 4.340 -0.001 0.000 0.207 89 L C 2.267 179.128 176.870 -0.016 0.000 1.086 89 L CA 1.277 56.054 54.840 -0.105 0.000 0.760 89 L CB -0.664 41.387 42.059 -0.013 0.000 0.910 89 L HN 0.148 nan 8.230 nan 0.000 0.437 90 E N 0.008 120.197 120.200 -0.020 0.000 2.268 90 E HA -0.128 4.221 4.350 -0.001 0.000 0.195 90 E C 2.060 178.613 176.600 -0.078 0.000 0.995 90 E CA 0.842 57.229 56.400 -0.021 0.000 0.836 90 E CB -0.154 29.545 29.700 -0.002 0.000 0.763 90 E HN 0.532 nan 8.360 nan 0.000 0.491 91 G N 0.878 109.607 108.800 -0.117 0.000 2.744 91 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.211 91 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.211 91 G C 1.436 176.215 174.900 -0.200 0.000 1.143 91 G CA 0.120 45.141 45.100 -0.133 0.000 0.788 91 G HN -0.043 nan 8.290 nan 0.000 0.534 92 K N -0.073 120.176 120.400 -0.252 0.000 2.358 92 K HA 0.224 4.543 4.320 -0.001 0.000 0.197 92 K C 1.511 177.860 176.600 -0.419 0.000 1.025 92 K CA 0.402 56.512 56.287 -0.295 0.000 1.104 92 K CB 0.787 33.155 32.500 -0.220 0.000 0.855 92 K HN 0.300 nan 8.250 nan 0.000 0.531 93 G N 1.004 109.616 108.800 -0.313 0.000 2.175 93 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.244 93 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.244 93 G C -0.342 174.343 174.900 -0.359 0.000 0.982 93 G CA -0.230 44.674 45.100 -0.328 0.000 0.641 93 G HN 0.202 nan 8.290 nan 0.000 0.527 94 Y N 0.780 121.022 120.300 -0.097 0.000 2.319 94 Y HA 0.517 5.066 4.550 -0.001 0.000 0.328 94 Y C 1.502 177.365 175.900 -0.062 0.000 1.133 94 Y CA -0.003 58.050 58.100 -0.079 0.000 1.265 94 Y CB 0.911 39.316 38.460 -0.092 0.000 1.218 94 Y HN 0.216 nan 8.280 nan 0.000 0.508 95 E N 1.711 121.973 120.200 0.103 0.000 2.473 95 E HA 0.180 4.530 4.350 -0.001 0.000 0.204 95 E C -0.120 176.507 176.600 0.046 0.000 0.994 95 E CA 0.125 56.554 56.400 0.048 0.000 0.945 95 E CB 0.628 30.341 29.700 0.021 0.000 0.990 95 E HN 0.523 nan 8.360 nan 0.000 0.493 96 R N 0.709 121.246 120.500 0.061 0.000 2.686 96 R HA 0.529 4.868 4.340 -0.001 0.000 0.283 96 R C -1.194 175.088 176.300 -0.030 0.000 0.978 96 R CA -0.637 55.468 56.100 0.008 0.000 0.897 96 R CB 2.755 33.055 30.300 -0.001 0.000 1.192 96 R HN -0.165 nan 8.270 nan 0.000 0.457 97 V N 1.408 121.280 119.914 -0.071 0.000 2.588 97 V HA 0.621 4.740 4.120 -0.001 0.000 0.304 97 V C -0.540 175.462 176.094 -0.153 0.000 1.042 97 V CA -0.876 61.352 62.300 -0.120 0.000 0.877 97 V CB 1.844 33.624 31.823 -0.071 0.000 0.996 97 V HN 0.912 nan 8.190 nan 0.000 0.425 98 A N 4.412 127.119 122.820 -0.188 0.000 2.273 98 A HA 0.793 5.112 4.320 -0.001 0.000 0.315 98 A C -0.710 176.760 177.584 -0.189 0.000 1.256 98 A CA -0.483 51.444 52.037 -0.182 0.000 0.851 98 A CB 1.117 19.999 19.000 -0.197 0.000 1.172 98 A HN 0.680 nan 8.150 nan 0.000 0.508 99 V N 4.792 124.591 119.914 -0.192 0.000 2.350 99 V HA 0.249 4.368 4.120 -0.001 0.000 0.276 99 V C 0.949 176.919 176.094 -0.207 0.000 1.028 99 V CA 0.045 62.143 62.300 -0.337 0.000 0.860 99 V CB 0.846 32.287 31.823 -0.636 0.000 0.990 99 V HN 0.884 nan 8.190 nan 0.000 0.453 100 I N 1.591 122.032 120.570 -0.215 0.000 4.139 100 I HA 0.777 4.946 4.170 -0.001 0.000 0.335 100 I C 0.690 176.678 176.117 -0.215 0.000 1.327 100 I CA 0.109 61.397 61.300 -0.020 0.000 1.112 100 I CB 0.704 38.816 38.000 0.187 0.000 1.058 100 I HN 0.656 nan 8.210 nan 0.000 0.396 101 G N -0.055 108.329 108.800 -0.694 0.000 2.340 101 G HA2 0.474 4.433 3.960 -0.001 0.000 0.298 101 G HA3 0.474 4.433 3.960 -0.001 0.000 0.298 101 G C -0.634 173.938 174.900 -0.546 0.000 1.498 101 G CA -0.118 44.561 45.100 -0.700 0.000 0.847 101 G HN 0.815 nan 8.290 nan 0.000 0.594 102 G N -0.301 108.314 108.800 -0.309 0.000 3.187 102 G HA2 0.304 4.263 3.960 -0.001 0.000 0.682 102 G HA3 0.304 4.263 3.960 -0.001 0.000 0.682 102 G C 0.476 175.417 174.900 0.067 0.000 1.266 102 G CA 0.488 45.542 45.100 -0.076 0.000 0.902 102 G HN 1.211 nan 8.290 nan 0.000 0.589 103 K N 0.454 120.985 120.400 0.218 0.000 2.103 103 K HA -0.108 4.211 4.320 -0.001 0.000 0.207 103 K C 2.479 179.238 176.600 0.266 0.000 1.048 103 K CA 2.449 58.930 56.287 0.324 0.000 0.930 103 K CB -0.215 32.428 32.500 0.237 0.000 0.716 103 K HN 0.537 nan 8.250 nan 0.000 0.444 104 T N 0.471 115.123 114.554 0.162 0.000 2.674 104 T HA -0.110 4.240 4.350 -0.001 0.000 0.265 104 T C 1.849 176.631 174.700 0.138 0.000 1.039 104 T CA 1.505 63.688 62.100 0.138 0.000 1.150 104 T CB -0.163 68.762 68.868 0.096 0.000 0.864 104 T HN 0.007 nan 8.240 nan 0.000 0.427 105 V N 0.842 120.799 119.914 0.073 0.000 2.343 105 V HA -0.108 4.011 4.120 -0.001 0.000 0.247 105 V C 2.210 178.421 176.094 0.195 0.000 1.051 105 V CA 1.488 63.847 62.300 0.098 0.000 1.036 105 V CB -0.773 31.026 31.823 -0.040 0.000 0.654 105 V HN 0.339 nan 8.190 nan 0.000 0.451 106 F N 1.017 121.006 119.950 0.065 0.000 2.095 106 F HA -0.183 4.344 4.527 -0.001 0.000 0.298 106 F C 2.626 178.497 175.800 0.118 0.000 1.104 106 F CA 1.948 59.928 58.000 -0.034 0.000 1.232 106 F CB -1.531 37.504 39.000 0.058 0.000 0.987 106 F HN 0.113 nan 8.300 nan 0.000 0.475 107 T N -0.634 114.127 114.554 0.344 0.000 2.684 107 T HA -0.211 4.138 4.350 -0.001 0.000 0.267 107 T C 1.847 176.640 174.700 0.155 0.000 1.036 107 T CA 1.703 63.939 62.100 0.226 0.000 1.148 107 T CB -0.357 68.661 68.868 0.251 0.000 0.863 107 T HN 0.285 nan 8.240 nan 0.000 0.436 108 E N 0.019 120.320 120.200 0.168 0.000 2.085 108 E HA -0.106 4.243 4.350 -0.001 0.000 0.194 108 E C 1.861 178.483 176.600 0.036 0.000 0.994 108 E CA 1.158 57.602 56.400 0.074 0.000 0.801 108 E CB -0.251 29.468 29.700 0.031 0.000 0.743 108 E HN 0.500 nan 8.360 nan 0.000 0.453 109 F N 0.355 120.359 119.950 0.090 0.000 2.206 109 F HA -0.094 4.432 4.527 -0.002 0.000 0.298 109 F C 2.062 177.868 175.800 0.010 0.000 1.090 109 F CA 0.691 58.762 58.000 0.120 0.000 1.323 109 F CB -0.051 39.137 39.000 0.314 0.000 1.028 109 F HN -0.031 nan 8.300 nan 0.000 0.492 110 L N -0.376 120.909 121.223 0.104 0.000 2.046 110 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 110 L C 2.582 179.257 176.870 -0.325 0.000 1.077 110 L CA 1.207 55.825 54.840 -0.369 0.000 0.747 110 L CB -0.552 41.014 42.059 -0.821 0.000 0.896 110 L HN 0.034 nan 8.230 nan 0.000 0.432 111 R N 0.016 120.414 120.500 -0.170 0.000 2.096 111 R HA -0.125 4.215 4.340 -0.001 0.000 0.235 111 R C 1.728 178.016 176.300 -0.021 0.000 1.127 111 R CA 0.974 57.046 56.100 -0.047 0.000 0.968 111 R CB -0.366 29.952 30.300 0.029 0.000 0.861 111 R HN 0.425 nan 8.270 nan 0.000 0.440 112 E N 0.778 120.959 120.200 -0.031 0.000 2.502 112 E HA -0.017 4.332 4.350 -0.001 0.000 0.194 112 E C 0.183 176.788 176.600 0.009 0.000 1.062 112 E CA 0.030 56.412 56.400 -0.029 0.000 0.867 112 E CB 0.131 29.776 29.700 -0.091 0.000 0.888 112 E HN 0.210 nan 8.360 nan 0.000 0.510 113 K N 0.070 120.501 120.400 0.053 0.000 3.160 113 K HA -0.176 4.143 4.320 -0.001 0.000 0.280 113 K C -0.309 176.332 176.600 0.069 0.000 1.154 113 K CA 0.301 56.673 56.287 0.141 0.000 0.822 113 K CB -1.469 31.096 32.500 0.109 0.000 1.239 113 K HN 0.157 nan 8.250 nan 0.000 0.489 114 L N 1.473 122.731 121.223 0.058 0.000 2.353 114 L HA 0.397 4.737 4.340 -0.001 0.000 0.269 114 L C -0.400 176.522 176.870 0.088 0.000 1.085 114 L CA -0.631 54.279 54.840 0.116 0.000 0.938 114 L CB 1.371 43.559 42.059 0.216 0.000 1.312 114 L HN -0.005 nan 8.230 nan 0.000 0.429 115 V N 2.486 122.319 119.914 -0.136 0.000 2.871 115 V HA 0.224 4.343 4.120 -0.001 0.000 0.283 115 V C -0.851 175.059 176.094 -0.307 0.000 1.422 115 V CA -0.344 61.723 62.300 -0.389 0.000 0.943 115 V CB 2.083 33.345 31.823 -0.934 0.000 1.125 115 V HN 0.585 nan 8.190 nan 0.000 0.440 116 D N 3.810 124.072 120.400 -0.230 0.000 2.514 116 D HA 0.275 4.915 4.640 -0.001 0.000 0.249 116 D C 0.177 176.409 176.300 -0.113 0.000 1.036 116 D CA 0.466 54.389 54.000 -0.128 0.000 0.911 116 D CB 1.296 42.056 40.800 -0.066 0.000 1.145 116 D HN 0.743 nan 8.370 nan 0.000 0.495 117 E N 0.200 120.305 120.200 -0.157 0.000 2.383 117 E HA 0.519 4.868 4.350 -0.001 0.000 0.275 117 E C -1.000 175.530 176.600 -0.116 0.000 0.918 117 E CA -0.547 55.815 56.400 -0.063 0.000 0.764 117 E CB 2.984 32.699 29.700 0.025 0.000 1.252 117 E HN -0.133 nan 8.360 nan 0.000 0.449 118 L N 2.559 123.830 121.223 0.081 0.000 2.376 118 L HA 0.490 4.829 4.340 -0.001 0.000 0.275 118 L C -1.014 176.109 176.870 0.422 0.000 0.987 118 L CA -0.508 54.426 54.840 0.158 0.000 0.828 118 L CB 1.034 43.174 42.059 0.136 0.000 1.249 118 L HN 0.483 nan 8.230 nan 0.000 0.409 119 F N 3.613 123.631 119.950 0.113 0.000 2.334 119 F HA 0.423 4.949 4.527 -0.002 0.000 0.367 119 F C -0.002 175.871 175.800 0.121 0.000 1.115 119 F CA -1.063 56.973 58.000 0.060 0.000 1.116 119 F CB 1.850 41.005 39.000 0.259 0.000 1.230 119 F HN 0.137 nan 8.300 nan 0.000 0.484 120 V N 2.733 122.744 119.914 0.161 0.000 2.417 120 V HA 0.326 4.445 4.120 -0.001 0.000 0.291 120 V C -0.056 176.154 176.094 0.193 0.000 1.024 120 V CA -0.578 61.822 62.300 0.167 0.000 0.861 120 V CB 1.790 33.703 31.823 0.151 0.000 0.985 120 V HN 0.618 nan 8.190 nan 0.000 0.436 121 T N 4.328 119.050 114.554 0.280 0.000 2.771 121 T HA 0.524 4.873 4.350 -0.001 0.000 0.281 121 T C -0.257 174.567 174.700 0.207 0.000 0.982 121 T CA -0.354 61.923 62.100 0.296 0.000 0.978 121 T CB 1.502 70.551 68.868 0.301 0.000 0.930 121 T HN 0.368 nan 8.240 nan 0.000 0.447 122 V N 4.389 124.409 119.914 0.176 0.000 2.347 122 V HA 0.306 4.425 4.120 -0.001 0.000 0.280 122 V C 0.256 176.452 176.094 0.169 0.000 1.021 122 V CA -0.853 61.538 62.300 0.150 0.000 0.847 122 V CB 1.166 33.048 31.823 0.098 0.000 0.990 122 V HN 0.770 nan 8.190 nan 0.000 0.444 123 E N 6.783 127.135 120.200 0.253 0.000 2.301 123 E HA 0.269 4.618 4.350 -0.001 0.000 0.275 123 E C -2.280 174.440 176.600 0.201 0.000 1.030 123 E CA -2.183 54.417 56.400 0.333 0.000 0.852 123 E CB 1.531 31.634 29.700 0.671 0.000 1.060 123 E HN 0.380 nan 8.360 nan 0.000 0.401 124 P HA 0.069 nan 4.420 nan 0.000 0.238 124 P C -1.232 175.767 177.300 -0.502 0.000 1.729 124 P CA 0.459 63.435 63.100 -0.207 0.000 1.055 124 P CB -0.548 31.025 31.700 -0.210 0.000 1.980 125 Y N -0.913 119.282 120.300 -0.174 0.000 2.615 125 Y HA 0.478 5.027 4.550 -0.002 0.000 0.341 125 Y C -0.037 175.622 175.900 -0.401 0.000 1.089 125 Y CA -1.318 56.611 58.100 -0.284 0.000 1.049 125 Y CB 1.890 40.056 38.460 -0.490 0.000 1.296 125 Y HN -0.275 nan 8.280 nan 0.000 0.470 126 V N 2.626 122.470 119.914 -0.117 0.000 2.380 126 V HA 0.344 4.463 4.120 -0.001 0.000 0.286 126 V C -1.047 175.040 176.094 -0.013 0.000 1.015 126 V CA -0.888 61.337 62.300 -0.125 0.000 0.834 126 V CB 0.633 32.435 31.823 -0.035 0.000 1.009 126 V HN 0.561 nan 8.190 nan 0.000 0.428 127 F N 2.610 122.519 119.950 -0.068 0.000 2.411 127 F HA 0.378 4.905 4.527 -0.001 0.000 0.355 127 F C 1.655 177.405 175.800 -0.084 0.000 1.117 127 F CA -0.477 57.450 58.000 -0.123 0.000 1.139 127 F CB 1.683 40.535 39.000 -0.247 0.000 1.120 127 F HN 0.621 nan 8.300 nan 0.000 0.493 128 G N 3.048 111.924 108.800 0.127 0.000 2.448 128 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.219 128 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.219 128 G C 0.290 175.208 174.900 0.030 0.000 1.127 128 G CA 0.459 45.592 45.100 0.055 0.000 0.766 128 G HN 0.502 nan 8.290 nan 0.000 0.552 129 K N -1.091 119.315 120.400 0.011 0.000 2.498 129 K HA 0.577 4.896 4.320 -0.001 0.000 0.254 129 K C -0.661 175.898 176.600 -0.067 0.000 0.933 129 K CA -0.156 56.117 56.287 -0.025 0.000 0.806 129 K CB 1.814 34.288 32.500 -0.043 0.000 1.301 129 K HN 0.250 nan 8.250 nan 0.000 0.432 130 G N 2.144 110.918 108.800 -0.044 0.000 2.317 130 G HA2 0.224 4.183 3.960 -0.001 0.000 0.293 130 G HA3 0.224 4.183 3.960 -0.001 0.000 0.293 130 G C -1.640 173.258 174.900 -0.004 0.000 1.287 130 G CA -0.983 44.080 45.100 -0.061 0.000 0.850 130 G HN 0.478 nan 8.290 nan 0.000 0.515 131 I N 2.856 123.438 120.570 0.021 0.000 2.315 131 I HA 0.309 4.478 4.170 -0.001 0.000 0.291 131 I C -1.783 174.390 176.117 0.094 0.000 1.006 131 I CA -1.884 59.454 61.300 0.063 0.000 1.265 131 I CB 1.930 39.982 38.000 0.087 0.000 1.387 131 I HN 0.206 nan 8.210 nan 0.000 0.475 132 P HA -0.075 nan 4.420 nan 0.000 0.272 132 P C 0.678 178.073 177.300 0.159 0.000 1.223 132 P CA -0.187 62.948 63.100 0.057 0.000 0.784 132 P CB 0.837 32.519 31.700 -0.029 0.000 0.923 133 F N 3.109 123.010 119.950 -0.082 0.000 2.115 133 F HA -0.132 4.393 4.527 -0.002 0.000 0.300 133 F C 0.545 176.458 175.800 0.190 0.000 1.092 133 F CA 1.404 59.403 58.000 -0.002 0.000 1.245 133 F CB -0.732 38.192 39.000 -0.126 0.000 0.995 133 F HN 0.362 nan 8.300 nan 0.000 0.481 134 F N -2.775 117.264 119.950 0.149 0.000 2.779 134 F HA 0.421 4.947 4.527 -0.002 0.000 0.316 134 F C 0.468 176.337 175.800 0.114 0.000 1.164 134 F CA -1.238 56.819 58.000 0.094 0.000 0.924 134 F CB -0.026 38.933 39.000 -0.068 0.000 1.348 134 F HN -0.310 nan 8.300 nan 0.000 0.467 135 D N -0.209 120.485 120.400 0.490 0.000 2.129 135 D HA 0.175 4.814 4.640 -0.001 0.000 0.220 135 D C -0.622 175.923 176.300 0.409 0.000 0.988 135 D CA 2.055 56.249 54.000 0.324 0.000 0.904 135 D CB 0.262 41.208 40.800 0.245 0.000 1.018 135 D HN 0.729 nan 8.370 nan 0.000 0.444 136 E N -1.482 118.970 120.200 0.419 0.000 2.401 136 E HA 0.369 4.718 4.350 -0.001 0.000 0.283 136 E C -1.510 175.236 176.600 0.243 0.000 1.053 136 E CA -0.910 55.665 56.400 0.291 0.000 0.842 136 E CB 0.922 30.704 29.700 0.137 0.000 1.222 136 E HN 0.212 nan 8.360 nan 0.000 0.429 137 F N -0.696 119.287 119.950 0.055 0.000 2.662 137 F HA 0.655 5.181 4.527 -0.001 0.000 0.312 137 F C -0.736 175.068 175.800 0.006 0.000 1.113 137 F CA -1.275 56.728 58.000 0.004 0.000 0.951 137 F CB 1.444 40.413 39.000 -0.053 0.000 1.344 137 F HN 0.257 nan 8.300 nan 0.000 0.462 138 E N 1.520 121.813 120.200 0.155 0.000 2.290 138 E HA 0.515 4.864 4.350 -0.001 0.000 0.277 138 E C 0.481 177.125 176.600 0.074 0.000 1.035 138 E CA 1.158 57.582 56.400 0.039 0.000 0.873 138 E CB 0.893 30.627 29.700 0.056 0.000 1.029 138 E HN 1.100 nan 8.360 nan 0.000 0.419 139 G N 2.573 111.347 108.800 -0.044 0.000 2.500 139 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.209 139 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.209 139 G C -1.302 173.619 174.900 0.037 0.000 1.283 139 G CA -0.206 44.889 45.100 -0.007 0.000 0.960 139 G HN 0.657 nan 8.290 nan 0.000 0.528 140 Y N -2.778 117.464 120.300 -0.098 0.000 2.677 140 Y HA 0.764 5.314 4.550 0.000 0.000 0.334 140 Y C -1.539 174.242 175.900 -0.198 0.000 1.196 140 Y CA -2.229 55.872 58.100 0.002 0.000 1.059 140 Y CB 0.714 39.161 38.460 -0.021 0.000 1.315 140 Y HN 0.875 nan 8.280 nan 0.000 0.455 141 F N 3.076 123.126 119.950 0.167 0.000 2.493 141 F HA 0.670 5.196 4.527 -0.002 0.000 0.329 141 F C -2.427 173.453 175.800 0.133 0.000 1.126 141 F CA -2.095 55.893 58.000 -0.019 0.000 0.937 141 F CB 2.060 41.032 39.000 -0.047 0.000 1.146 141 F HN 0.276 nan 8.300 nan 0.000 0.442 142 P HA 0.444 nan 4.420 nan 0.000 0.285 142 P C -1.115 176.289 177.300 0.173 0.000 1.259 142 P CA -0.209 63.044 63.100 0.254 0.000 0.794 142 P CB 1.642 33.476 31.700 0.223 0.000 0.940 143 L N 1.693 122.998 121.223 0.137 0.000 2.301 143 L HA 0.654 4.994 4.340 -0.001 0.000 0.264 143 L C 0.354 177.329 176.870 0.175 0.000 1.016 143 L CA -0.998 53.916 54.840 0.124 0.000 0.821 143 L CB 2.060 44.118 42.059 -0.002 0.000 1.346 143 L HN 0.313 nan 8.230 nan 0.000 0.429 144 K N 1.536 122.069 120.400 0.222 0.000 2.471 144 K HA 0.408 4.727 4.320 -0.001 0.000 0.252 144 K C -1.549 175.186 176.600 0.225 0.000 0.938 144 K CA -0.811 55.591 56.287 0.192 0.000 0.796 144 K CB 2.180 34.752 32.500 0.120 0.000 1.161 144 K HN 0.427 nan 8.250 nan 0.000 0.425 145 L N 6.518 127.831 121.223 0.149 0.000 2.385 145 L HA 0.160 4.499 4.340 -0.001 0.000 0.281 145 L C 0.325 177.122 176.870 -0.122 0.000 1.106 145 L CA 0.377 55.149 54.840 -0.113 0.000 0.856 145 L CB 0.282 42.242 42.059 -0.165 0.000 1.186 145 L HN 0.840 nan 8.230 nan 0.000 0.453 146 L N 3.244 124.373 121.223 -0.158 0.000 2.249 146 L HA 0.276 4.615 4.340 -0.001 0.000 0.207 146 L C 0.760 177.539 176.870 -0.151 0.000 1.090 146 L CA 0.397 55.170 54.840 -0.112 0.000 0.802 146 L CB 0.008 42.023 42.059 -0.074 0.000 0.947 146 L HN 0.710 nan 8.230 nan 0.000 0.453 147 E N 0.520 120.574 120.200 -0.243 0.000 2.388 147 E HA 0.435 4.784 4.350 -0.001 0.000 0.280 147 E C -1.574 174.855 176.600 -0.285 0.000 1.019 147 E CA -0.628 55.642 56.400 -0.217 0.000 0.806 147 E CB 1.942 31.528 29.700 -0.190 0.000 1.246 147 E HN 0.081 nan 8.360 nan 0.000 0.443 148 M N 1.766 121.255 119.600 -0.184 0.000 2.238 148 M HA 0.599 5.078 4.480 -0.001 0.000 0.278 148 M C -1.566 174.702 176.300 -0.053 0.000 1.040 148 M CA -0.685 54.519 55.300 -0.160 0.000 0.969 148 M CB 2.134 34.645 32.600 -0.149 0.000 1.694 148 M HN 0.247 nan 8.290 nan 0.000 0.472 149 R N 1.861 122.372 120.500 0.019 0.000 2.599 149 R HA 0.608 4.947 4.340 -0.001 0.000 0.295 149 R C -1.003 175.344 176.300 0.079 0.000 0.963 149 R CA -0.909 55.230 56.100 0.065 0.000 0.883 149 R CB 2.906 33.278 30.300 0.119 0.000 1.171 149 R HN 0.780 nan 8.270 nan 0.000 0.450 150 R N 3.322 123.851 120.500 0.048 0.000 2.234 150 R HA 0.162 4.501 4.340 -0.001 0.000 0.324 150 R C 0.523 176.853 176.300 0.049 0.000 1.054 150 R CA -0.153 55.975 56.100 0.047 0.000 0.912 150 R CB 0.576 30.893 30.300 0.028 0.000 1.030 150 R HN 0.694 nan 8.270 nan 0.000 0.455 151 L N 3.742 125.000 121.223 0.058 0.000 2.375 151 L HA 0.090 4.429 4.340 -0.001 0.000 0.215 151 L C 0.512 177.408 176.870 0.044 0.000 1.108 151 L CA 0.478 55.344 54.840 0.042 0.000 0.830 151 L CB -0.363 41.718 42.059 0.037 0.000 0.959 151 L HN 0.753 nan 8.230 nan 0.000 0.457 152 N N -2.482 116.245 118.700 0.045 0.000 3.106 152 N HA 0.089 4.828 4.740 -0.001 0.000 0.253 152 N C -0.157 175.371 175.510 0.030 0.000 1.506 152 N CA -0.731 52.346 53.050 0.043 0.000 0.876 152 N CB 1.245 39.768 38.487 0.060 0.000 1.452 152 N HN -0.190 nan 8.380 nan 0.000 0.542 153 E N 0.178 120.393 120.200 0.024 0.000 2.110 153 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 153 E C 1.776 178.380 176.600 0.007 0.000 0.988 153 E CA 1.024 57.431 56.400 0.013 0.000 0.804 153 E CB 0.042 29.747 29.700 0.009 0.000 0.745 153 E HN 0.439 nan 8.360 nan 0.000 0.458 154 R N -0.485 120.020 120.500 0.008 0.000 2.096 154 R HA -0.126 4.213 4.340 -0.001 0.000 0.235 154 R C 1.171 177.462 176.300 -0.015 0.000 1.127 154 R CA 1.593 57.687 56.100 -0.009 0.000 0.968 154 R CB 0.131 30.424 30.300 -0.012 0.000 0.861 154 R HN 0.278 nan 8.270 nan 0.000 0.440 155 G N -0.831 107.972 108.800 0.005 0.000 2.276 155 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.177 155 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.177 155 G C -0.193 174.724 174.900 0.029 0.000 1.017 155 G CA -0.089 45.016 45.100 0.007 0.000 0.750 155 G HN 0.279 nan 8.290 nan 0.000 0.506 156 T N 1.799 116.384 114.554 0.051 0.000 2.908 156 T HA 0.405 4.754 4.350 -0.001 0.000 0.301 156 T C 0.411 175.165 174.700 0.090 0.000 1.019 156 T CA 0.586 62.737 62.100 0.086 0.000 1.152 156 T CB 1.045 69.973 68.868 0.100 0.000 0.966 156 T HN 0.262 nan 8.240 nan 0.000 0.540 157 L N 3.538 124.825 121.223 0.108 0.000 2.329 157 L HA 0.595 4.934 4.340 -0.001 0.000 0.279 157 L C -0.655 176.328 176.870 0.187 0.000 1.014 157 L CA -0.993 53.915 54.840 0.113 0.000 0.814 157 L CB 1.483 43.582 42.059 0.067 0.000 1.257 157 L HN 0.554 nan 8.230 nan 0.000 0.424 158 F N 4.669 124.615 119.950 -0.006 0.000 2.436 158 F HA 0.642 5.168 4.527 -0.001 0.000 0.340 158 F C -1.062 174.700 175.800 -0.063 0.000 1.113 158 F CA -0.783 57.206 58.000 -0.019 0.000 1.022 158 F CB 0.988 39.963 39.000 -0.042 0.000 1.128 158 F HN 0.144 nan 8.300 nan 0.000 0.466 159 L N 6.090 126.933 121.223 -0.633 0.000 2.410 159 L HA 0.492 4.831 4.340 -0.001 0.000 0.270 159 L C -0.866 175.517 176.870 -0.812 0.000 0.983 159 L CA -0.923 53.542 54.840 -0.626 0.000 0.822 159 L CB 2.204 44.054 42.059 -0.347 0.000 1.285 159 L HN 0.523 nan 8.230 nan 0.000 0.409 160 K N 2.862 122.803 120.400 -0.764 0.000 2.394 160 K HA 0.520 4.839 4.320 -0.001 0.000 0.260 160 K C -1.802 174.602 176.600 -0.326 0.000 0.967 160 K CA -0.461 55.513 56.287 -0.522 0.000 0.855 160 K CB 1.101 33.229 32.500 -0.620 0.000 1.101 160 K HN 0.402 nan 8.250 nan 0.000 0.433 161 Y N 0.845 121.147 120.300 0.003 0.000 2.468 161 Y HA 0.276 4.825 4.550 -0.002 0.000 0.342 161 Y C 0.306 176.238 175.900 0.054 0.000 1.021 161 Y CA -0.644 57.470 58.100 0.023 0.000 1.079 161 Y CB 2.224 40.700 38.460 0.026 0.000 1.226 161 Y HN 0.566 nan 8.280 nan 0.000 0.460 162 S N 0.674 116.502 115.700 0.214 0.000 2.537 162 S HA 0.685 5.155 4.470 -0.001 0.000 0.301 162 S C -0.993 173.671 174.600 0.107 0.000 1.092 162 S CA -0.886 57.390 58.200 0.127 0.000 1.048 162 S CB 1.415 64.673 63.200 0.097 0.000 1.053 162 S HN 0.376 nan 8.310 nan 0.000 0.501 163 V N 2.703 122.647 119.914 0.049 0.000 2.470 163 V HA 0.193 4.312 4.120 -0.001 0.000 0.276 163 V C 0.712 176.856 176.094 0.083 0.000 1.040 163 V CA -0.219 62.114 62.300 0.056 0.000 1.008 163 V CB 0.451 32.276 31.823 0.004 0.000 0.990 163 V HN 0.925 nan 8.190 nan 0.000 0.477 164 E N 4.582 124.844 120.200 0.102 0.000 2.265 164 E HA 0.138 4.488 4.350 -0.001 0.000 0.272 164 E C -0.081 176.569 176.600 0.084 0.000 1.067 164 E CA -0.013 56.445 56.400 0.097 0.000 0.900 164 E CB 0.669 30.428 29.700 0.098 0.000 1.017 164 E HN 0.489 nan 8.360 nan 0.000 0.431 165 K N 2.119 122.576 120.400 0.095 0.000 2.221 165 K HA 0.268 4.587 4.320 -0.001 0.000 0.258 165 K C -0.697 175.963 176.600 0.099 0.000 0.944 165 K CA -0.578 55.759 56.287 0.083 0.000 0.823 165 K CB 1.331 33.882 32.500 0.085 0.000 1.113 165 K HN 0.264 nan 8.250 nan 0.000 0.431 166 S N 2.555 118.271 115.700 0.027 0.000 2.549 166 S HA 0.151 4.620 4.470 -0.001 0.000 0.279 166 S C -0.686 173.904 174.600 -0.017 0.000 1.321 166 S CA -0.352 57.815 58.200 -0.054 0.000 1.054 166 S CB 0.130 63.291 63.200 -0.065 0.000 0.899 166 S HN 0.753 nan 8.310 nan 0.000 0.497 167 H N 0.091 119.165 119.070 0.007 0.000 2.985 167 H HA 0.663 5.218 4.556 -0.001 0.000 0.360 167 H C -0.395 174.937 175.328 0.006 0.000 1.221 167 H CA -1.232 54.819 56.048 0.006 0.000 1.121 167 H CB 0.448 30.215 29.762 0.009 0.000 1.854 167 H HN 0.414 nan 8.280 nan 0.000 0.551 168 R N 0.000 120.594 120.500 0.157 0.000 2.786 168 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 168 R CA 0.000 56.163 56.100 0.105 0.000 0.921 168 R CB 0.000 30.348 30.300 0.080 0.000 0.687 168 R HN 0.000 nan 8.270 nan 0.000 0.535