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 1sdk_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.886 176.094 -0.347 0.000 1.182 1 V CA 0.000 62.179 62.300 -0.202 0.000 1.235 1 V CB 0.000 31.751 31.823 -0.120 0.000 1.184 2 H N 4.469 123.523 119.070 -0.027 0.000 3.078 2 H HA 0.696 5.252 4.556 0.000 0.000 0.319 2 H C -0.801 174.505 175.328 -0.037 0.000 0.995 2 H CA -0.526 55.505 56.048 -0.029 0.000 1.417 2 H CB 1.427 31.176 29.762 -0.022 0.000 1.598 2 H HN 0.505 nan 8.280 nan 0.000 0.515 3 L N 2.483 123.745 121.223 0.065 0.000 2.334 3 L HA 0.432 4.772 4.340 0.000 0.000 0.275 3 L C 0.903 177.777 176.870 0.007 0.000 1.036 3 L CA -1.037 53.808 54.840 0.009 0.000 0.807 3 L CB 1.632 43.664 42.059 -0.045 0.000 1.231 3 L HN 0.586 nan 8.230 nan 0.000 0.438 4 T N -1.654 112.895 114.554 -0.008 0.000 2.726 4 T HA 0.194 4.545 4.350 0.000 0.000 0.294 4 T C -1.932 172.755 174.700 -0.021 0.000 1.013 4 T CA -1.349 60.742 62.100 -0.014 0.000 0.996 4 T CB 0.903 69.759 68.868 -0.019 0.000 1.016 4 T HN 0.355 nan 8.240 nan 0.000 0.529 5 P HA 0.036 nan 4.420 nan 0.000 0.219 5 P C 1.301 178.587 177.300 -0.024 0.000 1.150 5 P CA 0.800 63.887 63.100 -0.021 0.000 0.814 5 P CB 0.043 31.733 31.700 -0.017 0.000 0.787 6 E N -0.117 120.069 120.200 -0.023 0.000 2.077 6 E HA -0.173 4.177 4.350 0.000 0.000 0.193 6 E C 1.959 178.539 176.600 -0.033 0.000 0.989 6 E CA 1.201 57.586 56.400 -0.024 0.000 0.800 6 E CB -0.567 29.120 29.700 -0.022 0.000 0.746 6 E HN 0.386 nan 8.360 nan 0.000 0.452 7 E N 0.299 120.475 120.200 -0.040 0.000 2.072 7 E HA -0.132 4.218 4.350 0.000 0.000 0.190 7 E C 1.882 178.435 176.600 -0.079 0.000 0.982 7 E CA 0.865 57.229 56.400 -0.060 0.000 0.803 7 E CB -0.003 29.660 29.700 -0.060 0.000 0.755 7 E HN 0.144 nan 8.360 nan 0.000 0.453 8 K N 0.427 120.787 120.400 -0.067 0.000 2.103 8 K HA -0.140 4.180 4.320 0.000 0.000 0.207 8 K C 2.379 178.942 176.600 -0.063 0.000 1.048 8 K CA 1.232 57.473 56.287 -0.077 0.000 0.930 8 K CB -0.211 32.256 32.500 -0.056 0.000 0.716 8 K HN -0.066 nan 8.250 nan 0.000 0.444 9 S N 0.333 116.009 115.700 -0.041 0.000 2.371 9 S HA -0.069 4.401 4.470 0.000 0.000 0.224 9 S C 2.049 176.641 174.600 -0.013 0.000 1.029 9 S CA 1.032 59.218 58.200 -0.022 0.000 0.978 9 S CB -0.136 63.054 63.200 -0.017 0.000 0.833 9 S HN 0.390 nan 8.310 nan 0.000 0.466 10 A N 0.673 123.480 122.820 -0.021 0.000 1.930 10 A HA 0.014 4.334 4.320 0.000 0.000 0.217 10 A C 2.271 179.873 177.584 0.030 0.000 1.175 10 A CA 1.546 53.582 52.037 -0.002 0.000 0.627 10 A CB -0.871 18.120 19.000 -0.015 0.000 0.815 10 A HN 0.422 nan 8.150 nan 0.000 0.443 11 V N -0.495 119.394 119.914 -0.043 0.000 2.295 11 V HA -0.221 3.899 4.120 0.000 0.000 0.246 11 V C 2.765 178.909 176.094 0.084 0.000 1.049 11 V CA 2.500 64.735 62.300 -0.110 0.000 1.024 11 V CB -1.119 30.483 31.823 -0.369 0.000 0.648 11 V HN 0.595 nan 8.190 nan 0.000 0.447 12 T N 0.326 114.900 114.554 0.034 0.000 2.684 12 T HA -0.197 4.153 4.350 0.000 0.000 0.267 12 T C 2.033 176.809 174.700 0.126 0.000 1.036 12 T CA 1.785 63.935 62.100 0.084 0.000 1.148 12 T CB -0.451 68.433 68.868 0.026 0.000 0.863 12 T HN 0.572 nan 8.240 nan 0.000 0.436 13 A N 0.676 123.542 122.820 0.077 0.000 1.933 13 A HA -0.000 4.320 4.320 0.000 0.000 0.218 13 A C 2.228 179.841 177.584 0.048 0.000 1.175 13 A CA 1.258 53.328 52.037 0.055 0.000 0.628 13 A CB -0.718 18.297 19.000 0.025 0.000 0.814 13 A HN 0.422 nan 8.150 nan 0.000 0.444 14 L N -1.656 119.612 121.223 0.074 0.000 2.131 14 L HA -0.032 4.308 4.340 0.000 0.000 0.206 14 L C 2.234 179.108 176.870 0.005 0.000 1.087 14 L CA 1.226 56.018 54.840 -0.080 0.000 0.767 14 L CB -0.366 41.674 42.059 -0.031 0.000 0.917 14 L HN 0.689 nan 8.230 nan 0.000 0.441 15 W N 0.141 121.475 121.300 0.057 0.000 2.374 15 W HA -0.130 4.529 4.660 -0.001 0.000 0.288 15 W C 1.879 178.443 176.519 0.075 0.000 1.218 15 W CA 1.170 58.579 57.345 0.106 0.000 1.245 15 W CB -0.196 29.360 29.460 0.160 0.000 1.126 15 W HN 0.362 nan 8.180 nan 0.000 0.545 16 G N 0.675 109.573 108.800 0.163 0.000 2.448 16 G HA2 -0.274 3.686 3.960 0.000 0.000 0.219 16 G HA3 -0.274 3.686 3.960 0.000 0.000 0.219 16 G C 1.380 176.284 174.900 0.008 0.000 1.127 16 G CA 0.638 45.781 45.100 0.071 0.000 0.766 16 G HN 0.243 nan 8.290 nan 0.000 0.552 17 K N -0.187 120.220 120.400 0.012 0.000 2.404 17 K HA 0.275 4.595 4.320 0.000 0.000 0.194 17 K C 0.160 176.853 176.600 0.155 0.000 1.023 17 K CA -0.385 55.957 56.287 0.092 0.000 1.094 17 K CB 0.999 33.604 32.500 0.176 0.000 0.841 17 K HN 0.104 nan 8.250 nan 0.000 0.523 18 V N 2.693 122.590 119.914 -0.028 0.000 2.614 18 V HA -0.021 4.099 4.120 0.000 0.000 0.291 18 V C 0.219 176.187 176.094 -0.210 0.000 1.049 18 V CA -0.614 61.597 62.300 -0.147 0.000 1.038 18 V CB 0.877 32.291 31.823 -0.682 0.000 0.980 18 V HN 0.283 nan 8.190 nan 0.000 0.481 19 N N 4.696 123.282 118.700 -0.191 0.000 2.448 19 N HA 0.088 4.828 4.740 0.000 0.000 0.250 19 N C 0.829 176.232 175.510 -0.179 0.000 1.136 19 N CA -0.053 52.909 53.050 -0.147 0.000 0.953 19 N CB 1.216 39.649 38.487 -0.090 0.000 1.251 19 N HN 0.374 nan 8.380 nan 0.000 0.502 20 V N 2.374 122.195 119.914 -0.155 0.000 2.370 20 V HA -0.255 3.865 4.120 0.000 0.000 0.252 20 V C 1.351 177.404 176.094 -0.068 0.000 1.068 20 V CA 1.866 64.100 62.300 -0.111 0.000 1.061 20 V CB -0.338 31.452 31.823 -0.056 0.000 0.656 20 V HN 0.610 nan 8.190 nan 0.000 0.455 21 D N -0.821 119.546 120.400 -0.055 0.000 2.347 21 D HA -0.063 4.577 4.640 0.000 0.000 0.215 21 D C 1.968 178.246 176.300 -0.038 0.000 0.976 21 D CA 0.734 54.714 54.000 -0.033 0.000 0.884 21 D CB 0.261 41.047 40.800 -0.022 0.000 0.915 21 D HN 0.507 nan 8.370 nan 0.000 0.526 22 E N -0.245 119.916 120.200 -0.065 0.000 2.444 22 E HA 0.049 4.399 4.350 0.000 0.000 0.203 22 E C 2.366 178.900 176.600 -0.111 0.000 0.847 22 E CA 0.048 56.412 56.400 -0.060 0.000 1.142 22 E CB -0.007 29.678 29.700 -0.026 0.000 1.125 22 E HN -0.022 nan 8.360 nan 0.000 0.521 23 V N 1.553 121.337 119.914 -0.216 0.000 2.380 23 V HA -0.214 3.906 4.120 0.000 0.000 0.251 23 V C 2.268 178.256 176.094 -0.176 0.000 1.063 23 V CA 2.286 64.398 62.300 -0.313 0.000 1.055 23 V CB -0.909 30.635 31.823 -0.464 0.000 0.657 23 V HN 0.335 nan 8.190 nan 0.000 0.455 24 G N -0.407 108.330 108.800 -0.106 0.000 2.421 24 G HA2 -0.067 3.893 3.960 0.000 0.000 0.217 24 G HA3 -0.067 3.893 3.960 0.000 0.000 0.217 24 G C 1.566 176.451 174.900 -0.026 0.000 1.143 24 G CA 0.767 45.844 45.100 -0.039 0.000 0.784 24 G HN 0.586 nan 8.290 nan 0.000 0.541 25 G N 0.251 109.035 108.800 -0.027 0.000 2.421 25 G HA2 -0.043 3.917 3.960 0.000 0.000 0.217 25 G HA3 -0.043 3.917 3.960 0.000 0.000 0.217 25 G C 1.514 176.398 174.900 -0.026 0.000 1.143 25 G CA 0.901 45.996 45.100 -0.009 0.000 0.784 25 G HN 0.490 nan 8.290 nan 0.000 0.541 26 E N 0.204 120.379 120.200 -0.043 0.000 2.072 26 E HA 0.022 4.372 4.350 0.000 0.000 0.191 26 E C 2.875 179.442 176.600 -0.056 0.000 0.985 26 E CA 0.823 57.199 56.400 -0.041 0.000 0.801 26 E CB -0.102 29.575 29.700 -0.038 0.000 0.750 26 E HN 0.369 nan 8.360 nan 0.000 0.452 27 A N 0.804 123.581 122.820 -0.072 0.000 1.873 27 A HA -0.166 4.154 4.320 0.000 0.000 0.215 27 A C 2.128 179.690 177.584 -0.035 0.000 1.186 27 A CA 1.132 53.132 52.037 -0.062 0.000 0.616 27 A CB -0.625 18.327 19.000 -0.080 0.000 0.823 27 A HN 0.293 nan 8.150 nan 0.000 0.442 28 L N 0.100 121.307 121.223 -0.028 0.000 2.046 28 L HA -0.008 4.332 4.340 0.000 0.000 0.208 28 L C 2.340 179.156 176.870 -0.090 0.000 1.077 28 L CA 2.329 57.143 54.840 -0.043 0.000 0.747 28 L CB -0.907 41.132 42.059 -0.033 0.000 0.896 28 L HN 0.293 nan 8.230 nan 0.000 0.432 29 G N -1.066 107.690 108.800 -0.075 0.000 2.408 29 G HA2 -0.223 3.738 3.960 0.000 0.000 0.217 29 G HA3 -0.223 3.738 3.960 0.000 0.000 0.217 29 G C 1.770 176.618 174.900 -0.087 0.000 1.150 29 G CA 0.592 45.643 45.100 -0.082 0.000 0.776 29 G HN 0.362 nan 8.290 nan 0.000 0.542 30 R N -0.650 119.804 120.500 -0.078 0.000 2.115 30 R HA 0.069 4.409 4.340 0.000 0.000 0.230 30 R C 2.457 178.694 176.300 -0.104 0.000 1.111 30 R CA 0.799 56.839 56.100 -0.100 0.000 0.976 30 R CB -0.368 29.874 30.300 -0.096 0.000 0.870 30 R HN 0.381 nan 8.270 nan 0.000 0.445 31 L N 1.027 122.223 121.223 -0.045 0.000 2.012 31 L HA -0.176 4.164 4.340 0.000 0.000 0.210 31 L C 1.827 178.663 176.870 -0.058 0.000 1.073 31 L CA 1.722 56.582 54.840 0.034 0.000 0.748 31 L CB -0.223 41.867 42.059 0.050 0.000 0.891 31 L HN 0.127 nan 8.230 nan 0.000 0.431 32 L N -1.792 119.367 121.223 -0.108 0.000 2.201 32 L HA -0.155 4.185 4.340 0.000 0.000 0.212 32 L C 2.297 179.084 176.870 -0.138 0.000 1.105 32 L CA 0.621 55.386 54.840 -0.126 0.000 0.775 32 L CB -0.650 41.328 42.059 -0.136 0.000 0.913 32 L HN 0.144 nan 8.230 nan 0.000 0.440 33 V N -1.072 118.753 119.914 -0.148 0.000 2.379 33 V HA -0.126 3.994 4.120 0.000 0.000 0.243 33 V C 2.286 178.241 176.094 -0.231 0.000 1.035 33 V CA 1.043 63.252 62.300 -0.151 0.000 1.035 33 V CB 0.342 32.087 31.823 -0.129 0.000 0.673 33 V HN 0.151 nan 8.190 nan 0.000 0.457 34 V N -1.398 118.305 119.914 -0.352 0.000 2.453 34 V HA -0.095 4.025 4.120 0.000 0.000 0.247 34 V C 0.695 176.311 176.094 -0.798 0.000 1.048 34 V CA 1.220 63.159 62.300 -0.602 0.000 1.049 34 V CB -0.554 30.773 31.823 -0.826 0.000 0.672 34 V HN 0.587 nan 8.190 nan 0.000 0.457 35 Y N 0.283 120.345 120.300 -0.397 0.000 2.863 35 Y HA 0.408 4.958 4.550 -0.000 0.000 0.348 35 Y C -1.751 173.588 175.900 -0.934 0.000 1.028 35 Y CA -3.182 54.359 58.100 -0.931 0.000 1.213 35 Y CB 0.422 38.208 38.460 -1.124 0.000 1.120 35 Y HN 0.133 nan 8.280 nan 0.000 0.598 36 P HA -0.176 nan 4.420 nan 0.000 0.219 36 P C 1.132 178.416 177.300 -0.027 0.000 1.146 36 P CA 1.494 64.515 63.100 -0.132 0.000 0.808 36 P CB -0.055 31.659 31.700 0.023 0.000 0.779 37 W N 0.706 122.085 121.300 0.132 0.000 2.525 37 W HA -0.027 4.633 4.660 0.000 0.000 0.259 37 W C 1.492 178.115 176.519 0.175 0.000 1.253 37 W CA 1.349 58.760 57.345 0.110 0.000 1.262 37 W CB -2.393 27.125 29.460 0.097 0.000 1.122 37 W HN -0.067 nan 8.180 nan 0.000 0.607 38 T N -1.734 112.686 114.554 -0.224 0.000 3.035 38 T HA -0.142 4.208 4.350 0.000 0.000 0.268 38 T C 1.496 176.397 174.700 0.335 0.000 1.109 38 T CA 1.314 63.510 62.100 0.159 0.000 1.119 38 T CB -0.493 68.380 68.868 0.009 0.000 0.900 38 T HN 0.456 nan 8.240 nan 0.000 0.503 39 Q N 0.510 120.410 119.800 0.167 0.000 2.291 39 Q HA -0.001 4.339 4.340 0.000 0.000 0.205 39 Q C 2.446 178.536 176.000 0.151 0.000 0.970 39 Q CA 0.690 56.597 55.803 0.175 0.000 0.876 39 Q CB -0.259 28.527 28.738 0.079 0.000 0.935 39 Q HN 0.570 nan 8.270 nan 0.000 0.455 40 R N 0.401 120.942 120.500 0.070 0.000 2.105 40 R HA -0.160 4.180 4.340 0.000 0.000 0.239 40 R C 1.199 177.352 176.300 -0.244 0.000 1.135 40 R CA 1.314 57.336 56.100 -0.131 0.000 0.967 40 R CB -0.065 30.063 30.300 -0.286 0.000 0.861 40 R HN 0.201 nan 8.270 nan 0.000 0.442 41 F N -1.129 118.780 119.950 -0.068 0.000 2.780 41 F HA 0.077 4.604 4.527 0.000 0.000 0.299 41 F C 0.490 175.848 175.800 -0.736 0.000 1.146 41 F CA 0.513 58.294 58.000 -0.365 0.000 1.428 41 F CB 0.392 39.119 39.000 -0.455 0.000 1.115 41 F HN -0.059 nan 8.300 nan 0.000 0.583 42 F N -0.977 118.914 119.950 -0.098 0.000 2.835 42 F HA 0.224 4.751 4.527 0.000 0.000 0.342 42 F C 1.367 177.080 175.800 -0.146 0.000 1.202 42 F CA -0.567 57.192 58.000 -0.401 0.000 1.240 42 F CB -0.394 38.222 39.000 -0.640 0.000 1.005 42 F HN -0.110 nan 8.300 nan 0.000 0.507 43 E N 0.225 120.458 120.200 0.055 0.000 2.265 43 E HA -0.162 4.188 4.350 0.000 0.000 0.196 43 E C 1.913 178.595 176.600 0.136 0.000 0.996 43 E CA 1.436 57.886 56.400 0.084 0.000 0.832 43 E CB 0.082 29.799 29.700 0.027 0.000 0.756 43 E HN 0.331 nan 8.360 nan 0.000 0.491 44 S N -0.580 115.237 115.700 0.195 0.000 2.597 44 S HA 0.068 4.538 4.470 0.000 0.000 0.224 44 S C 0.919 175.740 174.600 0.368 0.000 0.955 44 S CA -0.378 57.956 58.200 0.224 0.000 0.933 44 S CB -0.054 63.251 63.200 0.175 0.000 0.788 44 S HN 0.052 nan 8.310 nan 0.000 0.488 45 F N 2.762 122.771 119.950 0.099 0.000 2.811 45 F HA 0.451 4.978 4.527 0.000 0.000 0.301 45 F C 1.761 177.599 175.800 0.064 0.000 1.151 45 F CA -0.178 57.880 58.000 0.098 0.000 1.412 45 F CB -0.265 38.821 39.000 0.143 0.000 1.113 45 F HN 0.548 nan 8.300 nan 0.000 0.579 46 G N -0.078 108.845 108.800 0.205 0.000 2.428 46 G HA2 -0.191 3.769 3.960 0.000 0.000 0.202 46 G HA3 -0.191 3.769 3.960 0.000 0.000 0.202 46 G C -1.090 173.874 174.900 0.106 0.000 1.247 46 G CA -0.677 44.492 45.100 0.115 0.000 1.020 46 G HN 0.064 nan 8.290 nan 0.000 0.529 47 D N 0.529 120.972 120.400 0.073 0.000 2.382 47 D HA 0.389 5.029 4.640 0.000 0.000 0.259 47 D C 1.235 177.569 176.300 0.057 0.000 1.224 47 D CA 0.196 54.230 54.000 0.056 0.000 0.894 47 D CB 0.312 41.134 40.800 0.037 0.000 1.127 47 D HN 0.450 nan 8.370 nan 0.000 0.487 48 L N 3.017 124.272 121.223 0.052 0.000 3.168 48 L HA 0.061 4.401 4.340 0.000 0.000 0.277 48 L C 1.800 178.682 176.870 0.020 0.000 1.245 48 L CA -0.103 54.761 54.840 0.039 0.000 1.035 48 L CB 0.190 42.278 42.059 0.050 0.000 1.399 48 L HN 0.377 nan 8.230 nan 0.000 0.580 49 S N -1.508 114.204 115.700 0.020 0.000 2.481 49 S HA -0.021 4.449 4.470 0.000 0.000 0.231 49 S C 0.979 175.582 174.600 0.003 0.000 0.996 49 S CA 0.648 58.855 58.200 0.013 0.000 0.942 49 S CB -0.386 62.824 63.200 0.016 0.000 0.768 49 S HN 0.472 nan 8.310 nan 0.000 0.520 50 T N -3.381 111.172 114.554 -0.001 0.000 2.883 50 T HA 0.583 4.933 4.350 0.000 0.000 0.296 50 T C -2.792 171.898 174.700 -0.017 0.000 1.117 50 T CA -1.779 60.316 62.100 -0.010 0.000 1.006 50 T CB 1.534 70.398 68.868 -0.007 0.000 1.191 50 T HN -0.240 nan 8.240 nan 0.000 0.508 51 P HA -0.068 nan 4.420 nan 0.000 0.216 51 P C 0.849 178.133 177.300 -0.027 0.000 1.153 51 P CA 1.171 64.249 63.100 -0.036 0.000 0.858 51 P CB 0.007 31.681 31.700 -0.043 0.000 0.789 52 D N -1.132 119.256 120.400 -0.019 0.000 2.144 52 D HA -0.076 4.564 4.640 0.000 0.000 0.200 52 D C 2.034 178.330 176.300 -0.007 0.000 0.978 52 D CA 1.374 55.366 54.000 -0.013 0.000 0.833 52 D CB -0.825 39.969 40.800 -0.010 0.000 0.961 52 D HN 0.017 nan 8.370 nan 0.000 0.470 53 A N 0.324 123.142 122.820 -0.003 0.000 1.908 53 A HA -0.155 4.165 4.320 0.000 0.000 0.218 53 A C 2.454 180.044 177.584 0.010 0.000 1.181 53 A CA 1.387 53.428 52.037 0.006 0.000 0.627 53 A CB -0.681 18.325 19.000 0.010 0.000 0.818 53 A HN 0.162 nan 8.150 nan 0.000 0.445 54 V N -0.015 119.899 119.914 0.001 0.000 2.323 54 V HA -0.219 3.901 4.120 0.000 0.000 0.244 54 V C 2.651 178.742 176.094 -0.005 0.000 1.041 54 V CA 1.810 64.109 62.300 -0.002 0.000 1.025 54 V CB -0.630 31.176 31.823 -0.029 0.000 0.656 54 V HN 0.505 nan 8.190 nan 0.000 0.451 55 M N 0.592 120.184 119.600 -0.014 0.000 2.175 55 M HA -0.009 4.471 4.480 0.000 0.000 0.264 55 M C 2.092 178.391 176.300 -0.001 0.000 1.063 55 M CA 1.966 57.258 55.300 -0.013 0.000 1.119 55 M CB -1.377 31.212 32.600 -0.019 0.000 1.377 55 M HN 0.449 nan 8.290 nan 0.000 0.415 56 G N 0.362 109.163 108.800 0.002 0.000 3.042 56 G HA2 -0.075 3.885 3.960 0.000 0.000 0.212 56 G HA3 -0.075 3.885 3.960 0.000 0.000 0.212 56 G C 0.544 175.451 174.900 0.013 0.000 1.166 56 G CA -0.289 44.813 45.100 0.004 0.000 0.767 56 G HN 0.393 nan 8.290 nan 0.000 0.546 57 N N 1.691 120.405 118.700 0.023 0.000 2.414 57 N HA 0.043 4.783 4.740 0.000 0.000 0.268 57 N C -1.021 174.511 175.510 0.036 0.000 1.286 57 N CA -1.340 51.733 53.050 0.038 0.000 0.896 57 N CB 1.888 40.415 38.487 0.067 0.000 1.093 57 N HN -0.008 nan 8.380 nan 0.000 0.480 58 P HA -0.129 nan 4.420 nan 0.000 0.218 58 P C 0.691 177.991 177.300 0.000 0.000 1.148 58 P CA 1.423 64.526 63.100 0.005 0.000 0.822 58 P CB 0.411 32.105 31.700 -0.010 0.000 0.784 59 K N -0.591 119.791 120.400 -0.030 0.000 2.228 59 K HA 0.002 4.322 4.320 0.000 0.000 0.202 59 K C 2.075 178.745 176.600 0.117 0.000 1.051 59 K CA 0.541 56.750 56.287 -0.130 0.000 0.960 59 K CB -0.388 31.825 32.500 -0.477 0.000 0.743 59 K HN -0.042 nan 8.250 nan 0.000 0.458 60 V N 1.856 121.905 119.914 0.226 0.000 2.261 60 V HA -0.276 3.844 4.120 0.000 0.000 0.246 60 V C 1.981 178.170 176.094 0.158 0.000 1.047 60 V CA 1.773 64.218 62.300 0.242 0.000 1.015 60 V CB -0.295 31.591 31.823 0.104 0.000 0.642 60 V HN 0.277 nan 8.190 nan 0.000 0.446 61 K N 0.060 120.514 120.400 0.091 0.000 2.063 61 K HA -0.150 4.170 4.320 0.000 0.000 0.208 61 K C 2.265 178.907 176.600 0.070 0.000 1.048 61 K CA 1.512 57.833 56.287 0.057 0.000 0.928 61 K CB -0.423 32.095 32.500 0.030 0.000 0.713 61 K HN 0.489 nan 8.250 nan 0.000 0.442 62 A N 0.807 123.679 122.820 0.087 0.000 1.873 62 A HA -0.217 4.103 4.320 0.000 0.000 0.215 62 A C 1.985 179.650 177.584 0.136 0.000 1.186 62 A CA 1.806 53.894 52.037 0.085 0.000 0.616 62 A CB -0.766 18.271 19.000 0.062 0.000 0.823 62 A HN 0.365 nan 8.150 nan 0.000 0.442 63 H N -0.205 118.954 119.070 0.148 0.000 2.423 63 H HA 0.001 4.557 4.556 0.000 0.000 0.297 63 H C 2.103 177.537 175.328 0.176 0.000 1.075 63 H CA 1.507 57.690 56.048 0.225 0.000 1.342 63 H CB -0.567 29.454 29.762 0.432 0.000 1.395 63 H HN 0.348 nan 8.280 nan 0.000 0.530 64 G N 0.253 109.080 108.800 0.046 0.000 2.450 64 G HA2 -0.324 3.636 3.960 0.000 0.000 0.220 64 G HA3 -0.324 3.636 3.960 0.000 0.000 0.220 64 G C 1.725 176.624 174.900 -0.001 0.000 1.130 64 G CA 0.837 45.940 45.100 0.004 0.000 0.760 64 G HN 0.444 nan 8.290 nan 0.000 0.557 65 K N 0.379 120.783 120.400 0.007 0.000 2.097 65 K HA -0.015 4.305 4.320 0.000 0.000 0.205 65 K C 2.449 179.073 176.600 0.040 0.000 1.050 65 K CA 1.111 57.413 56.287 0.026 0.000 0.938 65 K CB -0.104 32.413 32.500 0.028 0.000 0.718 65 K HN 0.211 nan 8.250 nan 0.000 0.442 66 K N 0.012 120.410 120.400 -0.003 0.000 2.062 66 K HA -0.062 4.258 4.320 0.000 0.000 0.205 66 K C 1.996 178.618 176.600 0.036 0.000 1.051 66 K CA 1.092 57.386 56.287 0.012 0.000 0.941 66 K CB 0.020 32.494 32.500 -0.043 0.000 0.719 66 K HN -0.034 nan 8.250 nan 0.000 0.440 67 V N 2.149 122.048 119.914 -0.025 0.000 2.343 67 V HA -0.239 3.881 4.120 0.000 0.000 0.247 67 V C 2.238 178.499 176.094 0.279 0.000 1.051 67 V CA 1.464 63.825 62.300 0.101 0.000 1.036 67 V CB -0.332 31.550 31.823 0.100 0.000 0.654 67 V HN 0.360 nan 8.190 nan 0.000 0.451 68 L N 0.261 121.632 121.223 0.247 0.000 2.141 68 L HA -0.097 4.243 4.340 0.000 0.000 0.209 68 L C 2.489 179.594 176.870 0.391 0.000 1.094 68 L CA 1.882 56.944 54.840 0.371 0.000 0.763 68 L CB -1.231 40.954 42.059 0.210 0.000 0.908 68 L HN 0.497 nan 8.230 nan 0.000 0.437 69 G N -0.600 108.349 108.800 0.248 0.000 2.440 69 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 69 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 69 G C 1.702 176.738 174.900 0.226 0.000 1.154 69 G CA 0.833 46.064 45.100 0.218 0.000 0.767 69 G HN 0.512 nan 8.290 nan 0.000 0.552 70 A N 0.192 123.143 122.820 0.217 0.000 1.930 70 A HA 0.192 4.512 4.320 0.000 0.000 0.217 70 A C 2.147 179.869 177.584 0.230 0.000 1.175 70 A CA 1.151 53.311 52.037 0.205 0.000 0.627 70 A CB -0.486 18.638 19.000 0.207 0.000 0.815 70 A HN 0.273 nan 8.150 nan 0.000 0.443 71 F N 0.814 120.904 119.950 0.234 0.000 2.069 71 F HA -0.195 4.332 4.527 0.000 0.000 0.298 71 F C 2.893 178.710 175.800 0.028 0.000 1.113 71 F CA 1.947 60.035 58.000 0.147 0.000 1.214 71 F CB -0.586 38.481 39.000 0.112 0.000 0.978 71 F HN 0.146 nan 8.300 nan 0.000 0.474 72 S N -0.382 115.515 115.700 0.328 0.000 2.380 72 S HA -0.291 4.179 4.470 0.000 0.000 0.229 72 S C 1.628 176.260 174.600 0.053 0.000 1.043 72 S CA 1.853 60.176 58.200 0.206 0.000 1.038 72 S CB -0.560 62.886 63.200 0.410 0.000 0.872 72 S HN 0.390 nan 8.310 nan 0.000 0.456 73 D N 0.462 120.911 120.400 0.081 0.000 2.097 73 D HA -0.020 4.620 4.640 0.000 0.000 0.195 73 D C 2.145 178.441 176.300 -0.007 0.000 0.989 73 D CA 1.272 55.290 54.000 0.030 0.000 0.827 73 D CB -0.574 40.203 40.800 -0.039 0.000 0.966 73 D HN 0.398 nan 8.370 nan 0.000 0.456 74 G N 0.230 109.009 108.800 -0.035 0.000 2.422 74 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 74 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 74 G C 1.610 176.479 174.900 -0.052 0.000 1.146 74 G CA 0.348 45.447 45.100 -0.001 0.000 0.769 74 G HN 0.263 nan 8.290 nan 0.000 0.547 75 L N 0.537 121.677 121.223 -0.137 0.000 2.127 75 L HA -0.089 4.251 4.340 0.000 0.000 0.211 75 L C 3.233 179.959 176.870 -0.240 0.000 1.089 75 L CA 1.012 55.704 54.840 -0.247 0.000 0.757 75 L CB -0.314 41.461 42.059 -0.473 0.000 0.899 75 L HN 0.340 nan 8.230 nan 0.000 0.434 76 A N -1.833 120.811 122.820 -0.294 0.000 2.167 76 A HA -0.071 4.249 4.320 0.000 0.000 0.214 76 A C 1.003 178.113 177.584 -0.791 0.000 1.151 76 A CA 0.637 52.381 52.037 -0.489 0.000 0.735 76 A CB -0.258 18.406 19.000 -0.560 0.000 0.802 76 A HN 0.475 nan 8.150 nan 0.000 0.467 77 H N -0.677 118.325 119.070 -0.114 0.000 2.674 77 H HA 0.280 4.836 4.556 0.001 0.000 0.235 77 H C 0.729 175.994 175.328 -0.106 0.000 1.330 77 H CA -0.396 55.582 56.048 -0.116 0.000 1.052 77 H CB -0.136 29.535 29.762 -0.153 0.000 1.954 77 H HN 0.278 nan 8.280 nan 0.000 0.566 78 L N 0.808 122.002 121.223 -0.047 0.000 2.189 78 L HA -0.216 4.124 4.340 0.000 0.000 0.214 78 L C 2.024 178.870 176.870 -0.039 0.000 1.097 78 L CA 1.722 56.533 54.840 -0.048 0.000 0.764 78 L CB -0.063 41.948 42.059 -0.080 0.000 0.900 78 L HN 0.362 nan 8.230 nan 0.000 0.436 79 D N -2.051 118.334 120.400 -0.025 0.000 2.340 79 D HA -0.109 4.532 4.640 0.000 0.000 0.220 79 D C 0.771 177.053 176.300 -0.031 0.000 1.039 79 D CA 0.286 54.268 54.000 -0.031 0.000 0.866 79 D CB -0.197 40.592 40.800 -0.018 0.000 0.913 79 D HN 0.219 nan 8.370 nan 0.000 0.523 80 N N 0.047 118.734 118.700 -0.021 0.000 2.622 80 N HA 0.044 4.785 4.740 0.000 0.000 0.293 80 N C 0.651 176.113 175.510 -0.080 0.000 1.788 80 N CA -0.290 52.727 53.050 -0.056 0.000 0.860 80 N CB -0.009 38.439 38.487 -0.065 0.000 1.388 80 N HN -0.164 nan 8.380 nan 0.000 0.496 81 L N 0.829 122.027 121.223 -0.041 0.000 2.021 81 L HA -0.125 4.215 4.340 0.000 0.000 0.215 81 L C 2.188 179.070 176.870 0.020 0.000 1.074 81 L CA 1.792 56.650 54.840 0.031 0.000 0.760 81 L CB -0.746 41.360 42.059 0.078 0.000 0.889 81 L HN 0.433 nan 8.230 nan 0.000 0.433 82 K N -1.094 119.264 120.400 -0.070 0.000 2.026 82 K HA -0.141 4.179 4.320 0.000 0.000 0.208 82 K C 1.964 178.498 176.600 -0.110 0.000 1.048 82 K CA 1.517 57.704 56.287 -0.166 0.000 0.929 82 K CB -0.536 31.762 32.500 -0.336 0.000 0.713 82 K HN 0.391 nan 8.250 nan 0.000 0.439 83 G N -0.819 107.911 108.800 -0.116 0.000 2.448 83 G HA2 -0.164 3.796 3.960 0.000 0.000 0.218 83 G HA3 -0.164 3.796 3.960 0.000 0.000 0.218 83 G C 1.333 176.136 174.900 -0.161 0.000 1.135 83 G CA 1.111 46.151 45.100 -0.099 0.000 0.784 83 G HN 0.325 nan 8.290 nan 0.000 0.543 84 T N 0.635 115.026 114.554 -0.271 0.000 2.867 84 T HA -0.003 4.347 4.350 0.000 0.000 0.268 84 T C 1.375 175.739 174.700 -0.560 0.000 1.057 84 T CA 0.650 62.451 62.100 -0.499 0.000 1.136 84 T CB -0.199 68.275 68.868 -0.657 0.000 0.874 84 T HN 0.236 nan 8.240 nan 0.000 0.466 85 F N 0.525 120.425 119.950 -0.082 0.000 2.653 85 F HA 0.557 5.084 4.527 -0.000 0.000 0.304 85 F C 1.941 177.739 175.800 -0.004 0.000 1.092 85 F CA -1.116 56.839 58.000 -0.075 0.000 1.279 85 F CB -0.602 38.319 39.000 -0.131 0.000 1.044 85 F HN 0.061 nan 8.300 nan 0.000 0.564 86 A N 0.239 123.159 122.820 0.167 0.000 1.892 86 A HA -0.294 4.026 4.320 0.000 0.000 0.218 86 A C 2.465 180.107 177.584 0.097 0.000 1.188 86 A CA 2.773 54.924 52.037 0.190 0.000 0.631 86 A CB -1.254 17.837 19.000 0.152 0.000 0.822 86 A HN 0.390 nan 8.150 nan 0.000 0.447 87 T N -2.667 111.924 114.554 0.063 0.000 2.857 87 T HA -0.045 4.306 4.350 0.000 0.000 0.266 87 T C 1.732 176.473 174.700 0.068 0.000 1.048 87 T CA 1.409 63.534 62.100 0.042 0.000 1.139 87 T CB -0.307 68.570 68.868 0.015 0.000 0.874 87 T HN 0.070 nan 8.240 nan 0.000 0.455 88 L N 1.665 122.960 121.223 0.119 0.000 2.083 88 L HA 0.124 4.464 4.340 0.000 0.000 0.209 88 L C 2.956 179.939 176.870 0.188 0.000 1.083 88 L CA 1.546 56.495 54.840 0.181 0.000 0.752 88 L CB -1.509 40.678 42.059 0.215 0.000 0.899 88 L HN 0.431 nan 8.230 nan 0.000 0.433 89 S N -0.992 114.780 115.700 0.120 0.000 2.368 89 S HA -0.215 4.255 4.470 0.000 0.000 0.225 89 S C 1.996 176.628 174.600 0.054 0.000 1.030 89 S CA 1.527 59.792 58.200 0.109 0.000 0.999 89 S CB -0.002 63.270 63.200 0.120 0.000 0.844 89 S HN 0.498 nan 8.310 nan 0.000 0.459 90 E N 0.046 120.243 120.200 -0.004 0.000 2.047 90 E HA -0.116 4.234 4.350 0.000 0.000 0.191 90 E C 2.057 178.606 176.600 -0.085 0.000 0.987 90 E CA 1.176 57.529 56.400 -0.079 0.000 0.799 90 E CB -0.252 29.416 29.700 -0.054 0.000 0.752 90 E HN 0.460 nan 8.360 nan 0.000 0.449 91 L N 0.383 121.586 121.223 -0.032 0.000 2.012 91 L HA -0.231 4.109 4.340 0.000 0.000 0.210 91 L C 1.874 178.663 176.870 -0.135 0.000 1.073 91 L CA 2.108 56.897 54.840 -0.085 0.000 0.748 91 L CB -0.466 41.553 42.059 -0.068 0.000 0.891 91 L HN 0.189 nan 8.230 nan 0.000 0.431 92 H N -2.101 116.952 119.070 -0.028 0.000 2.423 92 H HA -0.140 4.416 4.556 0.000 0.000 0.297 92 H C 2.307 177.626 175.328 -0.014 0.000 1.075 92 H CA 1.707 57.791 56.048 0.061 0.000 1.342 92 H CB -0.332 29.584 29.762 0.257 0.000 1.395 92 H HN 0.583 nan 8.280 nan 0.000 0.530 93 C N 0.042 119.236 119.300 -0.176 0.000 2.668 93 C HA -0.051 4.409 4.460 0.000 0.000 0.283 93 C C 2.311 177.035 174.990 -0.445 0.000 1.317 93 C CA 0.669 59.307 59.018 -0.634 0.000 1.696 93 C CB -0.368 26.648 27.740 -1.207 0.000 2.138 93 C HN 0.530 nan 8.230 nan 0.000 0.520 94 D N 0.370 120.560 120.400 -0.350 0.000 2.149 94 D HA -0.071 4.569 4.640 0.000 0.000 0.201 94 D C 2.065 178.138 176.300 -0.378 0.000 0.972 94 D CA 1.319 55.155 54.000 -0.273 0.000 0.835 94 D CB -0.182 40.526 40.800 -0.154 0.000 0.966 94 D HN 0.473 nan 8.370 nan 0.000 0.476 95 K N -0.287 119.895 120.400 -0.363 0.000 2.214 95 K HA 0.211 4.531 4.320 0.000 0.000 0.201 95 K C 2.056 178.404 176.600 -0.421 0.000 1.049 95 K CA 0.211 56.309 56.287 -0.315 0.000 0.978 95 K CB 0.241 32.636 32.500 -0.175 0.000 0.842 95 K HN 0.017 nan 8.250 nan 0.000 0.474 96 L N -0.448 120.539 121.223 -0.394 0.000 2.463 96 L HA 0.131 4.471 4.340 0.000 0.000 0.219 96 L C -0.291 176.576 176.870 -0.004 0.000 1.088 96 L CA -0.018 54.718 54.840 -0.174 0.000 0.849 96 L CB -0.201 41.754 42.059 -0.174 0.000 1.012 96 L HN 0.349 nan 8.230 nan 0.000 0.468 97 H N -0.694 118.449 119.070 0.123 0.000 2.819 97 H HA -0.098 4.458 4.556 0.000 0.000 0.315 97 H C -0.298 175.196 175.328 0.278 0.000 1.242 97 H CA 0.103 56.255 56.048 0.174 0.000 1.157 97 H CB -2.107 27.751 29.762 0.160 0.000 1.451 97 H HN 0.049 nan 8.280 nan 0.000 0.430 98 V N 1.168 121.222 119.914 0.234 0.000 2.498 98 V HA 0.040 4.160 4.120 0.000 0.000 0.279 98 V C 1.218 177.331 176.094 0.032 0.000 1.048 98 V CA -0.358 61.947 62.300 0.009 0.000 0.967 98 V CB 1.883 33.617 31.823 -0.147 0.000 0.988 98 V HN 0.321 nan 8.190 nan 0.000 0.473 99 D N 6.655 127.040 120.400 -0.025 0.000 2.425 99 D HA 0.106 4.746 4.640 0.000 0.000 0.247 99 D C -1.643 174.286 176.300 -0.618 0.000 1.147 99 D CA -1.370 52.520 54.000 -0.183 0.000 0.879 99 D CB 2.127 42.879 40.800 -0.081 0.000 1.179 99 D HN 0.272 nan 8.370 nan 0.000 0.456 100 P HA -0.107 nan 4.420 nan 0.000 0.228 100 P C 0.855 177.733 177.300 -0.703 0.000 1.151 100 P CA 0.603 62.983 63.100 -1.200 0.000 0.770 100 P CB 0.328 31.555 31.700 -0.789 0.000 0.786 101 E N 0.862 120.812 120.200 -0.416 0.000 2.204 101 E HA -0.173 4.177 4.350 0.000 0.000 0.195 101 E C 1.361 177.837 176.600 -0.207 0.000 0.990 101 E CA 1.384 57.647 56.400 -0.227 0.000 0.821 101 E CB -1.154 28.458 29.700 -0.147 0.000 0.750 101 E HN 0.285 nan 8.360 nan 0.000 0.477 102 N N -0.939 117.585 118.700 -0.292 0.000 2.396 102 N HA -0.072 4.668 4.740 0.000 0.000 0.180 102 N C 0.885 176.330 175.510 -0.108 0.000 1.028 102 N CA 0.767 53.710 53.050 -0.178 0.000 0.893 102 N CB -0.110 38.303 38.487 -0.124 0.000 0.967 102 N HN 0.136 nan 8.380 nan 0.000 0.440 103 F N 0.983 120.874 119.950 -0.099 0.000 2.206 103 F HA 0.078 4.605 4.527 0.000 0.000 0.298 103 F C 2.143 177.908 175.800 -0.058 0.000 1.090 103 F CA 0.565 58.500 58.000 -0.109 0.000 1.323 103 F CB -0.532 38.356 39.000 -0.186 0.000 1.028 103 F HN -0.077 nan 8.300 nan 0.000 0.492 104 R N 0.242 120.791 120.500 0.082 0.000 2.075 104 R HA -0.075 4.265 4.340 0.000 0.000 0.232 104 R C 2.237 178.553 176.300 0.027 0.000 1.126 104 R CA 1.107 57.237 56.100 0.050 0.000 0.963 104 R CB -0.657 29.646 30.300 0.005 0.000 0.858 104 R HN 0.274 nan 8.270 nan 0.000 0.435 105 L N 0.363 121.557 121.223 -0.047 0.000 2.046 105 L HA -0.185 4.155 4.340 0.000 0.000 0.208 105 L C 2.333 179.207 176.870 0.006 0.000 1.077 105 L CA 0.723 55.492 54.840 -0.119 0.000 0.747 105 L CB -0.443 41.377 42.059 -0.398 0.000 0.896 105 L HN 0.212 nan 8.230 nan 0.000 0.432 106 L N 0.287 121.543 121.223 0.054 0.000 2.056 106 L HA -0.049 4.291 4.340 0.000 0.000 0.207 106 L C 2.339 179.278 176.870 0.115 0.000 1.078 106 L CA 2.084 56.991 54.840 0.112 0.000 0.749 106 L CB -1.091 41.068 42.059 0.167 0.000 0.901 106 L HN 0.110 nan 8.230 nan 0.000 0.433 107 G N -0.816 108.074 108.800 0.150 0.000 2.418 107 G HA2 -0.314 3.646 3.960 0.000 0.000 0.217 107 G HA3 -0.314 3.646 3.960 0.000 0.000 0.217 107 G C 1.436 176.389 174.900 0.088 0.000 1.158 107 G CA 1.002 46.190 45.100 0.145 0.000 0.771 107 G HN 0.580 nan 8.290 nan 0.000 0.545 108 N N -0.246 118.508 118.700 0.090 0.000 2.244 108 N HA -0.065 4.675 4.740 0.000 0.000 0.183 108 N C 2.165 177.719 175.510 0.073 0.000 1.016 108 N CA 0.684 53.789 53.050 0.090 0.000 0.866 108 N CB 0.013 38.560 38.487 0.099 0.000 0.980 108 N HN 0.169 nan 8.380 nan 0.000 0.430 109 V N 1.241 121.203 119.914 0.080 0.000 2.427 109 V HA -0.169 3.952 4.120 0.000 0.000 0.248 109 V C 2.144 178.221 176.094 -0.030 0.000 1.051 109 V CA 1.057 63.385 62.300 0.047 0.000 1.048 109 V CB -0.415 31.457 31.823 0.082 0.000 0.666 109 V HN 0.311 nan 8.190 nan 0.000 0.456 110 L N 0.050 121.241 121.223 -0.053 0.000 2.079 110 L HA -0.118 4.222 4.340 0.000 0.000 0.210 110 L C 2.342 179.125 176.870 -0.144 0.000 1.081 110 L CA 1.860 56.615 54.840 -0.143 0.000 0.752 110 L CB -0.557 41.340 42.059 -0.269 0.000 0.896 110 L HN 0.128 nan 8.230 nan 0.000 0.433 111 V N -1.229 118.647 119.914 -0.063 0.000 2.343 111 V HA -0.349 3.771 4.120 0.000 0.000 0.247 111 V C 2.636 178.626 176.094 -0.174 0.000 1.051 111 V CA 1.899 64.169 62.300 -0.050 0.000 1.036 111 V CB -0.777 31.130 31.823 0.140 0.000 0.654 111 V HN 0.640 nan 8.190 nan 0.000 0.451 112 C N -0.746 118.502 119.300 -0.087 0.000 2.425 112 C HA -0.101 4.360 4.460 0.000 0.000 0.277 112 C C 2.753 177.655 174.990 -0.147 0.000 1.280 112 C CA 0.816 59.775 59.018 -0.098 0.000 1.744 112 C CB -0.804 26.897 27.740 -0.064 0.000 1.989 112 C HN 0.444 nan 8.230 nan 0.000 0.491 113 V N 0.977 120.801 119.914 -0.150 0.000 2.427 113 V HA -0.196 3.924 4.120 0.000 0.000 0.248 113 V C 2.298 178.265 176.094 -0.212 0.000 1.051 113 V CA 1.721 63.945 62.300 -0.126 0.000 1.048 113 V CB -0.552 31.178 31.823 -0.156 0.000 0.666 113 V HN 0.562 nan 8.190 nan 0.000 0.456 114 L N 0.001 121.004 121.223 -0.367 0.000 2.093 114 L HA -0.130 4.211 4.340 0.000 0.000 0.208 114 L C 2.738 179.278 176.870 -0.549 0.000 1.085 114 L CA 1.470 56.053 54.840 -0.429 0.000 0.755 114 L CB -0.847 40.804 42.059 -0.680 0.000 0.904 114 L HN 0.360 nan 8.230 nan 0.000 0.435 115 A N -0.910 121.409 122.820 -0.835 0.000 1.902 115 A HA -0.277 4.043 4.320 0.000 0.000 0.217 115 A C 2.223 179.770 177.584 -0.062 0.000 1.181 115 A CA 1.644 53.407 52.037 -0.457 0.000 0.623 115 A CB -0.990 17.898 19.000 -0.186 0.000 0.818 115 A HN 0.500 nan 8.150 nan 0.000 0.443 116 H N -1.779 117.197 119.070 -0.157 0.000 2.352 116 H HA -0.182 4.375 4.556 0.000 0.000 0.299 116 H C 2.077 177.326 175.328 -0.133 0.000 1.097 116 H CA 1.780 57.771 56.048 -0.094 0.000 1.311 116 H CB -0.082 29.651 29.762 -0.049 0.000 1.377 116 H HN 0.692 nan 8.280 nan 0.000 0.504 117 H N -1.253 117.599 119.070 -0.364 0.000 2.372 117 H HA -0.083 4.473 4.556 -0.000 0.000 0.301 117 H C 1.385 176.335 175.328 -0.630 0.000 1.065 117 H CA 1.076 56.742 56.048 -0.637 0.000 1.364 117 H CB 0.150 29.355 29.762 -0.929 0.000 1.406 117 H HN 0.342 nan 8.280 nan 0.000 0.521 118 F N 0.353 120.299 119.950 -0.007 0.000 2.727 118 F HA 0.185 4.713 4.527 0.001 0.000 0.302 118 F C 1.876 177.707 175.800 0.053 0.000 1.097 118 F CA 0.477 58.492 58.000 0.026 0.000 1.330 118 F CB -0.042 39.002 39.000 0.073 0.000 1.084 118 F HN 0.200 nan 8.300 nan 0.000 0.578 119 G N 1.469 110.356 108.800 0.144 0.000 2.627 119 G HA2 -0.473 3.487 3.960 0.000 0.000 0.312 119 G HA3 -0.473 3.487 3.960 0.000 0.000 0.312 119 G C 1.199 176.213 174.900 0.191 0.000 1.299 119 G CA 0.912 46.089 45.100 0.129 0.000 0.989 119 G HN 0.320 nan 8.290 nan 0.000 0.547 120 K N 0.984 121.464 120.400 0.134 0.000 2.360 120 K HA 0.059 4.379 4.320 0.000 0.000 0.201 120 K C 2.126 178.808 176.600 0.137 0.000 1.046 120 K CA 1.747 58.106 56.287 0.121 0.000 0.940 120 K CB -0.154 32.392 32.500 0.077 0.000 0.748 120 K HN 0.607 nan 8.250 nan 0.000 0.465 121 E N -0.262 120.044 120.200 0.177 0.000 2.274 121 E HA -0.077 4.273 4.350 0.000 0.000 0.194 121 E C -0.287 176.425 176.600 0.186 0.000 0.996 121 E CA 0.189 56.684 56.400 0.158 0.000 0.840 121 E CB 0.028 29.835 29.700 0.180 0.000 0.772 121 E HN 0.247 nan 8.360 nan 0.000 0.491 122 F N 2.678 122.688 119.950 0.100 0.000 2.659 122 F HA 0.031 4.558 4.527 0.001 0.000 0.360 122 F C 0.523 176.366 175.800 0.071 0.000 1.218 122 F CA -0.304 57.747 58.000 0.085 0.000 1.317 122 F CB -0.506 38.570 39.000 0.127 0.000 1.697 122 F HN -0.221 nan 8.300 nan 0.000 0.637 123 T N 1.327 115.811 114.554 -0.117 0.000 2.748 123 T HA 0.153 4.503 4.350 0.000 0.000 0.304 123 T C -1.542 173.042 174.700 -0.193 0.000 1.041 123 T CA -1.296 60.743 62.100 -0.101 0.000 1.033 123 T CB 0.884 69.715 68.868 -0.063 0.000 0.995 123 T HN 0.144 nan 8.240 nan 0.000 0.536 124 P HA -0.024 nan 4.420 nan 0.000 0.215 124 P C -1.394 175.843 177.300 -0.105 0.000 1.157 124 P CA 1.304 64.355 63.100 -0.082 0.000 0.874 124 P CB -1.127 30.557 31.700 -0.027 0.000 0.790 125 P HA -0.042 nan 4.420 nan 0.000 0.222 125 P C 1.575 178.810 177.300 -0.109 0.000 1.153 125 P CA 0.886 63.940 63.100 -0.077 0.000 0.798 125 P CB -0.364 31.305 31.700 -0.053 0.000 0.796 126 V N 0.394 120.203 119.914 -0.174 0.000 2.379 126 V HA -0.229 3.891 4.120 0.000 0.000 0.245 126 V C 2.833 178.770 176.094 -0.262 0.000 1.044 126 V CA 1.819 64.011 62.300 -0.179 0.000 1.036 126 V CB -1.271 30.406 31.823 -0.244 0.000 0.664 126 V HN 0.172 nan 8.190 nan 0.000 0.453 127 Q N 0.469 119.923 119.800 -0.578 0.000 2.096 127 Q HA -0.250 4.090 4.340 0.000 0.000 0.204 127 Q C 2.187 178.168 176.000 -0.033 0.000 0.982 127 Q CA 2.264 57.806 55.803 -0.435 0.000 0.850 127 Q CB -0.313 28.258 28.738 -0.280 0.000 0.901 127 Q HN 0.605 nan 8.270 nan 0.000 0.422 128 A N 0.679 123.469 122.820 -0.051 0.000 1.933 128 A HA -0.092 4.228 4.320 0.000 0.000 0.218 128 A C 2.268 179.859 177.584 0.011 0.000 1.175 128 A CA 1.685 53.722 52.037 0.001 0.000 0.628 128 A CB -0.891 18.100 19.000 -0.014 0.000 0.814 128 A HN 0.592 nan 8.150 nan 0.000 0.444 129 A N -1.839 120.970 122.820 -0.018 0.000 1.929 129 A HA -0.003 4.317 4.320 0.000 0.000 0.216 129 A C 2.046 179.586 177.584 -0.072 0.000 1.176 129 A CA 1.319 53.316 52.037 -0.066 0.000 0.628 129 A CB -0.707 18.219 19.000 -0.124 0.000 0.816 129 A HN 0.542 nan 8.150 nan 0.000 0.444 130 Y N 0.353 120.670 120.300 0.028 0.000 2.352 130 Y HA -0.176 4.373 4.550 -0.000 0.000 0.292 130 Y C 2.740 178.698 175.900 0.097 0.000 1.136 130 Y CA 1.574 59.733 58.100 0.099 0.000 1.227 130 Y CB 0.009 38.612 38.460 0.238 0.000 0.991 130 Y HN 0.315 nan 8.280 nan 0.000 0.545 131 Q N 0.473 120.401 119.800 0.214 0.000 2.124 131 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 131 Q C 1.979 178.036 176.000 0.095 0.000 0.977 131 Q CA 1.459 57.352 55.803 0.151 0.000 0.850 131 Q CB -0.258 28.547 28.738 0.112 0.000 0.901 131 Q HN 0.514 nan 8.270 nan 0.000 0.429 132 K N -0.098 120.333 120.400 0.051 0.000 2.097 132 K HA -0.054 4.266 4.320 0.000 0.000 0.205 132 K C 2.227 178.832 176.600 0.008 0.000 1.050 132 K CA 1.006 57.304 56.287 0.019 0.000 0.938 132 K CB -0.027 32.470 32.500 -0.006 0.000 0.718 132 K HN -0.022 nan 8.250 nan 0.000 0.442 133 V N 1.640 121.551 119.914 -0.004 0.000 2.261 133 V HA -0.234 3.886 4.120 0.000 0.000 0.246 133 V C 2.449 178.594 176.094 0.084 0.000 1.047 133 V CA 1.962 64.260 62.300 -0.003 0.000 1.015 133 V CB -0.533 31.242 31.823 -0.078 0.000 0.642 133 V HN 0.253 nan 8.190 nan 0.000 0.446 134 V N -0.496 119.512 119.914 0.157 0.000 2.407 134 V HA -0.157 3.963 4.120 0.000 0.000 0.248 134 V C 2.412 178.572 176.094 0.110 0.000 1.055 134 V CA 2.044 64.466 62.300 0.203 0.000 1.049 134 V CB -1.319 30.642 31.823 0.231 0.000 0.662 134 V HN 0.389 nan 8.190 nan 0.000 0.455 135 A N 1.142 124.007 122.820 0.075 0.000 1.968 135 A HA 0.143 4.463 4.320 0.000 0.000 0.217 135 A C 2.375 179.962 177.584 0.006 0.000 1.169 135 A CA 1.631 53.694 52.037 0.043 0.000 0.638 135 A CB -1.382 17.642 19.000 0.040 0.000 0.812 135 A HN 0.714 nan 8.150 nan 0.000 0.446 136 G N -0.452 108.345 108.800 -0.005 0.000 2.418 136 G HA2 -0.098 3.862 3.960 0.000 0.000 0.217 136 G HA3 -0.098 3.862 3.960 0.000 0.000 0.217 136 G C 1.480 176.337 174.900 -0.070 0.000 1.158 136 G CA 1.239 46.319 45.100 -0.033 0.000 0.771 136 G HN 0.301 nan 8.290 nan 0.000 0.545 137 V N 1.484 121.332 119.914 -0.110 0.000 2.358 137 V HA -0.098 4.022 4.120 0.000 0.000 0.246 137 V C 3.309 179.156 176.094 -0.410 0.000 1.047 137 V CA 1.941 64.022 62.300 -0.365 0.000 1.035 137 V CB -0.792 30.733 31.823 -0.495 0.000 0.658 137 V HN 0.463 nan 8.190 nan 0.000 0.452 138 A N -0.092 122.611 122.820 -0.195 0.000 1.933 138 A HA -0.235 4.085 4.320 0.000 0.000 0.218 138 A C 2.169 179.719 177.584 -0.056 0.000 1.175 138 A CA 1.947 53.929 52.037 -0.091 0.000 0.628 138 A CB -0.685 18.348 19.000 0.054 0.000 0.814 138 A HN 0.587 nan 8.150 nan 0.000 0.444 139 N N 0.173 118.844 118.700 -0.049 0.000 2.058 139 N HA -0.151 4.589 4.740 0.000 0.000 0.191 139 N C 2.039 177.544 175.510 -0.007 0.000 1.037 139 N CA 1.530 54.574 53.050 -0.010 0.000 0.848 139 N CB -0.285 38.197 38.487 -0.008 0.000 1.021 139 N HN 0.432 nan 8.380 nan 0.000 0.422 140 A N 1.418 124.200 122.820 -0.062 0.000 1.908 140 A HA -0.084 4.236 4.320 0.000 0.000 0.218 140 A C 2.335 179.926 177.584 0.011 0.000 1.181 140 A CA 0.953 52.982 52.037 -0.014 0.000 0.627 140 A CB -0.749 18.285 19.000 0.058 0.000 0.818 140 A HN 0.259 nan 8.150 nan 0.000 0.445 141 L N -0.984 120.076 121.223 -0.271 0.000 2.275 141 L HA -0.136 4.204 4.340 0.000 0.000 0.215 141 L C 2.690 179.532 176.870 -0.046 0.000 1.119 141 L CA 0.796 55.392 54.840 -0.406 0.000 0.790 141 L CB -0.214 41.103 42.059 -1.237 0.000 0.919 141 L HN 0.440 nan 8.230 nan 0.000 0.443 142 A N -0.982 121.880 122.820 0.070 0.000 2.251 142 A HA -0.124 4.196 4.320 0.000 0.000 0.209 142 A C 1.893 179.626 177.584 0.248 0.000 1.187 142 A CA 0.638 52.747 52.037 0.120 0.000 0.823 142 A CB -0.817 18.176 19.000 -0.012 0.000 0.846 142 A HN 0.671 nan 8.150 nan 0.000 0.486 143 H N -0.196 118.963 119.070 0.150 0.000 2.387 143 H HA 0.006 4.562 4.556 0.000 0.000 0.299 143 H C 0.993 176.432 175.328 0.184 0.000 1.090 143 H CA 1.707 57.849 56.048 0.157 0.000 1.332 143 H CB 0.051 29.877 29.762 0.107 0.000 1.386 143 H HN 0.171 nan 8.280 nan 0.000 0.516 144 K N 0.468 120.726 120.400 -0.237 0.000 2.546 144 K HA -0.026 4.294 4.320 0.000 0.000 0.198 144 K C -0.021 176.527 176.600 -0.088 0.000 1.028 144 K CA 0.111 56.268 56.287 -0.217 0.000 1.150 144 K CB 0.018 32.383 32.500 -0.226 0.000 0.876 144 K HN 0.516 nan 8.250 nan 0.000 0.508 145 Y N 0.397 120.619 120.300 -0.130 0.000 2.462 145 Y HA 0.048 4.598 4.550 0.000 0.000 0.261 145 Y C 0.917 176.703 175.900 -0.189 0.000 1.146 145 Y CA -0.065 57.923 58.100 -0.186 0.000 1.283 145 Y CB 0.213 38.480 38.460 -0.321 0.000 1.090 145 Y HN 0.272 nan 8.280 nan 0.000 0.526 146 H N 0.000 119.156 119.070 0.143 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.102 56.048 0.090 0.000 1.023 146 H CB 0.000 29.820 29.762 0.097 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496