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 1ztp_1_C DATA FIRST_RESID 31 DATA SEQUENCE AADXDPWLVF DARTTPATEL DAWLAKYPPS QVTRYGDPGS PNSEPVGWIA DATA SEQUENCE VYGQGYSPNS GDVQGLQAAW EALQTSGRPI TPGTLRQLAI THHVLSGKWL DATA SEQUENCE XHLAPGFKLD HAWAGIARAV VEGRLQVAKV SPRAKEGGRQ VICVYTDDFT DATA SEQUENCE DRLGVLEADS AIRAAGIKCL LTYKPDVYTY LGIYRANRWH LCPTLYESRF DATA SEQUENCE QLGGSARGSR VLDRANNVEL 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.635 177.584 0.084 0.000 1.274 31 A CA 0.000 52.084 52.037 0.078 0.000 0.836 31 A CB 0.000 19.050 19.000 0.084 0.000 0.831 32 A N -0.459 122.419 122.820 0.097 0.000 1.968 32 A HA 0.350 4.669 4.320 -0.000 0.000 0.217 32 A C 0.811 178.456 177.584 0.102 0.000 1.169 32 A CA 2.534 54.626 52.037 0.092 0.000 0.638 32 A CB -0.384 18.671 19.000 0.091 0.000 0.812 32 A HN 1.053 nan 8.150 nan 0.000 0.446 36 P HA 0.263 nan 4.420 nan 0.000 0.271 36 P C -0.632 176.929 177.300 0.436 0.000 1.233 36 P CA -0.124 63.075 63.100 0.165 0.000 0.789 36 P CB 0.472 32.244 31.700 0.120 0.000 0.951 37 W N 0.115 121.465 121.300 0.083 0.000 2.736 37 W HA 0.444 5.104 4.660 -0.000 0.000 0.335 37 W C -0.634 175.942 176.519 0.095 0.000 1.059 37 W CA -0.662 56.751 57.345 0.113 0.000 1.226 37 W CB 0.563 30.124 29.460 0.168 0.000 1.416 37 W HN 0.142 nan 8.180 nan 0.000 0.505 38 L N 3.422 124.809 121.223 0.273 0.000 2.313 38 L HA 0.433 4.773 4.340 -0.000 0.000 0.282 38 L C -0.236 176.901 176.870 0.444 0.000 1.092 38 L CA -0.415 54.559 54.840 0.223 0.000 0.831 38 L CB 0.247 42.294 42.059 -0.019 0.000 1.159 38 L HN -0.009 nan 8.230 nan 0.000 0.442 39 V N 4.318 124.498 119.914 0.444 0.000 2.577 39 V HA 0.322 4.441 4.120 -0.000 0.000 0.303 39 V C -0.770 175.331 176.094 0.012 0.000 1.042 39 V CA -0.615 61.872 62.300 0.311 0.000 0.872 39 V CB 1.999 34.019 31.823 0.328 0.000 0.998 39 V HN 0.395 nan 8.190 nan 0.000 0.423 40 F N 3.956 123.582 119.950 -0.540 0.000 2.361 40 F HA 0.558 5.085 4.527 -0.000 0.000 0.364 40 F C -0.037 175.569 175.800 -0.324 0.000 1.117 40 F CA -0.358 57.137 58.000 -0.841 0.000 1.071 40 F CB 1.019 39.074 39.000 -1.574 0.000 1.188 40 F HN 0.520 nan 8.300 nan 0.000 0.464 41 D N 4.985 125.106 120.400 -0.466 0.000 2.412 41 D HA 0.323 4.963 4.640 -0.000 0.000 0.224 41 D C 0.632 176.767 176.300 -0.275 0.000 1.093 41 D CA -0.025 53.890 54.000 -0.142 0.000 0.850 41 D CB 1.816 42.568 40.800 -0.081 0.000 1.046 41 D HN 0.686 nan 8.370 nan 0.000 0.507 42 A N 4.438 127.243 122.820 -0.026 0.000 2.168 42 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 42 A C 1.938 179.515 177.584 -0.011 0.000 1.152 42 A CA 0.687 52.739 52.037 0.025 0.000 0.716 42 A CB -0.067 19.034 19.000 0.167 0.000 0.794 42 A HN 0.569 nan 8.150 nan 0.000 0.465 43 R N -1.389 119.106 120.500 -0.008 0.000 2.148 43 R HA -0.017 4.323 4.340 -0.000 0.000 0.223 43 R C 1.513 177.784 176.300 -0.048 0.000 1.088 43 R CA 1.638 57.733 56.100 -0.008 0.000 0.985 43 R CB -0.179 30.127 30.300 0.010 0.000 0.880 43 R HN 0.399 nan 8.270 nan 0.000 0.451 44 T N -0.801 113.693 114.554 -0.100 0.000 2.978 44 T HA 0.095 4.444 4.350 -0.000 0.000 0.248 44 T C 0.245 174.848 174.700 -0.160 0.000 1.018 44 T CA 0.468 62.498 62.100 -0.117 0.000 1.026 44 T CB 0.717 69.508 68.868 -0.128 0.000 1.032 44 T HN 0.100 nan 8.240 nan 0.000 0.485 45 T N 4.063 118.454 114.554 -0.271 0.000 2.824 45 T HA 0.503 4.853 4.350 -0.000 0.000 0.280 45 T C -2.770 171.847 174.700 -0.139 0.000 0.995 45 T CA -1.428 60.476 62.100 -0.326 0.000 1.009 45 T CB 1.677 70.073 68.868 -0.787 0.000 0.955 45 T HN -0.039 nan 8.240 nan 0.000 0.452 46 P HA 0.244 nan 4.420 nan 0.000 0.271 46 P C 0.648 178.053 177.300 0.174 0.000 1.216 46 P CA -0.306 62.828 63.100 0.056 0.000 0.771 46 P CB 0.434 32.161 31.700 0.045 0.000 0.864 47 A N 3.385 126.299 122.820 0.156 0.000 1.997 47 A HA -0.217 4.102 4.320 -0.000 0.000 0.221 47 A C 1.824 179.476 177.584 0.113 0.000 1.172 47 A CA 2.471 54.601 52.037 0.156 0.000 0.645 47 A CB -1.882 17.161 19.000 0.073 0.000 0.813 47 A HN 0.639 nan 8.150 nan 0.000 0.454 48 T N -2.618 111.994 114.554 0.096 0.000 3.155 48 T HA 0.013 4.363 4.350 -0.000 0.000 0.264 48 T C 1.081 175.842 174.700 0.103 0.000 1.160 48 T CA 1.337 63.480 62.100 0.072 0.000 1.075 48 T CB -0.169 68.733 68.868 0.056 0.000 0.921 48 T HN 0.662 nan 8.240 nan 0.000 0.533 49 E N -0.371 119.938 120.200 0.182 0.000 2.481 49 E HA 0.261 4.611 4.350 -0.000 0.000 0.198 49 E C 1.531 178.290 176.600 0.265 0.000 1.027 49 E CA -0.279 56.267 56.400 0.243 0.000 0.900 49 E CB 0.109 29.980 29.700 0.285 0.000 0.993 49 E HN 0.283 nan 8.360 nan 0.000 0.482 50 L N 1.546 122.793 121.223 0.040 0.000 2.042 50 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 50 L C 1.348 178.190 176.870 -0.047 0.000 1.076 50 L CA 1.977 56.598 54.840 -0.365 0.000 0.749 50 L CB -0.144 41.579 42.059 -0.560 0.000 0.893 50 L HN -0.033 nan 8.230 nan 0.000 0.432 51 D N -0.108 120.292 120.400 -0.001 0.000 2.097 51 D HA -0.146 4.494 4.640 -0.000 0.000 0.195 51 D C 2.225 178.570 176.300 0.075 0.000 0.989 51 D CA 1.596 55.609 54.000 0.022 0.000 0.827 51 D CB -0.328 40.474 40.800 0.003 0.000 0.966 51 D HN 0.500 nan 8.370 nan 0.000 0.456 52 A N -0.259 122.631 122.820 0.115 0.000 1.972 52 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 52 A C 2.100 179.791 177.584 0.177 0.000 1.169 52 A CA 1.213 53.322 52.037 0.119 0.000 0.635 52 A CB -1.061 18.016 19.000 0.128 0.000 0.810 52 A HN 0.402 nan 8.150 nan 0.000 0.446 53 W N 0.611 121.967 121.300 0.094 0.000 2.378 53 W HA -0.103 4.557 4.660 -0.000 0.000 0.313 53 W C 1.777 178.396 176.519 0.168 0.000 1.197 53 W CA 1.822 59.286 57.345 0.198 0.000 1.304 53 W CB -0.390 29.250 29.460 0.300 0.000 1.148 53 W HN 0.238 nan 8.180 nan 0.000 0.494 54 L N 0.649 122.002 121.223 0.217 0.000 2.079 54 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 54 L C 2.643 179.488 176.870 -0.041 0.000 1.081 54 L CA 1.514 56.376 54.840 0.037 0.000 0.752 54 L CB -1.399 40.692 42.059 0.054 0.000 0.896 54 L HN 0.117 nan 8.230 nan 0.000 0.433 55 A N -0.087 122.714 122.820 -0.032 0.000 1.969 55 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 55 A C 2.395 179.890 177.584 -0.149 0.000 1.169 55 A CA 1.816 53.816 52.037 -0.061 0.000 0.635 55 A CB -0.325 18.654 19.000 -0.034 0.000 0.810 55 A HN 0.353 nan 8.150 nan 0.000 0.445 56 K N -2.160 118.081 120.400 -0.264 0.000 2.186 56 K HA -0.023 4.297 4.320 -0.000 0.000 0.202 56 K C -0.433 175.738 176.600 -0.716 0.000 1.052 56 K CA 0.741 56.712 56.287 -0.526 0.000 0.965 56 K CB 0.008 32.091 32.500 -0.694 0.000 0.746 56 K HN 0.468 nan 8.250 nan 0.000 0.457 57 Y N 1.421 121.545 120.300 -0.293 0.000 2.480 57 Y HA 0.335 4.885 4.550 -0.001 0.000 0.356 57 Y C -2.495 173.238 175.900 -0.279 0.000 0.922 57 Y CA -3.109 54.789 58.100 -0.336 0.000 1.146 57 Y CB 0.520 38.641 38.460 -0.566 0.000 1.185 57 Y HN 0.038 nan 8.280 nan 0.000 0.624 58 P HA 0.086 nan 4.420 nan 0.000 0.271 58 P C -2.088 175.168 177.300 -0.074 0.000 1.216 58 P CA -1.456 61.630 63.100 -0.022 0.000 0.776 58 P CB 1.368 33.067 31.700 -0.002 0.000 0.881 59 P HA -0.034 nan 4.420 nan 0.000 0.239 59 P C 1.064 178.277 177.300 -0.146 0.000 1.184 59 P CA 0.783 63.750 63.100 -0.222 0.000 0.760 59 P CB 0.009 31.474 31.700 -0.392 0.000 0.884 60 S N -0.586 115.063 115.700 -0.084 0.000 2.446 60 S HA -0.007 4.463 4.470 -0.000 0.000 0.225 60 S C 1.829 176.397 174.600 -0.054 0.000 1.016 60 S CA 0.769 58.932 58.200 -0.061 0.000 0.943 60 S CB -0.125 63.061 63.200 -0.024 0.000 0.786 60 S HN 0.153 nan 8.310 nan 0.000 0.508 61 Q N 0.547 120.317 119.800 -0.049 0.000 2.304 61 Q HA 0.244 4.584 4.340 -0.000 0.000 0.204 61 Q C 0.504 176.480 176.000 -0.039 0.000 0.936 61 Q CA 0.256 56.036 55.803 -0.037 0.000 0.878 61 Q CB -0.510 28.209 28.738 -0.031 0.000 0.983 61 Q HN 0.274 nan 8.270 nan 0.000 0.516 62 V N 3.697 123.582 119.914 -0.048 0.000 2.509 62 V HA 0.016 4.136 4.120 -0.000 0.000 0.297 62 V C 0.652 176.691 176.094 -0.092 0.000 1.014 62 V CA 0.509 62.779 62.300 -0.050 0.000 1.127 62 V CB -0.184 31.596 31.823 -0.072 0.000 0.925 62 V HN 0.332 nan 8.190 nan 0.000 0.480 63 T N 2.489 116.997 114.554 -0.076 0.000 2.895 63 T HA 0.474 4.823 4.350 -0.000 0.000 0.283 63 T C 0.804 175.402 174.700 -0.170 0.000 1.014 63 T CA -0.852 61.185 62.100 -0.105 0.000 1.037 63 T CB 1.884 70.724 68.868 -0.047 0.000 1.006 63 T HN 0.445 nan 8.240 nan 0.000 0.468 64 R N 0.778 121.110 120.500 -0.280 0.000 2.117 64 R HA -0.089 4.251 4.340 -0.000 0.000 0.243 64 R C 0.608 176.541 176.300 -0.612 0.000 1.143 64 R CA 1.803 57.591 56.100 -0.519 0.000 0.968 64 R CB -0.915 28.957 30.300 -0.714 0.000 0.863 64 R HN 0.834 nan 8.270 nan 0.000 0.444 65 Y N -1.175 119.097 120.300 -0.046 0.000 2.584 65 Y HA 0.372 4.922 4.550 -0.000 0.000 0.254 65 Y C 1.057 176.949 175.900 -0.012 0.000 1.177 65 Y CA -0.186 57.898 58.100 -0.026 0.000 1.216 65 Y CB 0.554 38.999 38.460 -0.026 0.000 1.172 65 Y HN 0.269 nan 8.280 nan 0.000 0.529 66 G N 0.985 109.823 108.800 0.064 0.000 2.273 66 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.280 66 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.280 66 G C -0.436 174.503 174.900 0.065 0.000 1.047 66 G CA 0.112 45.247 45.100 0.058 0.000 0.869 66 G HN 0.261 nan 8.290 nan 0.000 0.502 67 D N 0.511 120.951 120.400 0.067 0.000 2.601 67 D HA 0.211 4.850 4.640 -0.000 0.000 0.229 67 D C -1.576 174.745 176.300 0.034 0.000 1.140 67 D CA -0.229 53.801 54.000 0.051 0.000 0.862 67 D CB 0.221 41.045 40.800 0.040 0.000 1.192 67 D HN 0.208 nan 8.370 nan 0.000 0.480 68 P HA 0.072 nan 4.420 nan 0.000 0.263 68 P C 0.985 178.294 177.300 0.015 0.000 1.175 68 P CA 0.891 64.003 63.100 0.020 0.000 0.761 68 P CB 0.534 32.243 31.700 0.015 0.000 0.794 69 G N 1.329 110.136 108.800 0.013 0.000 2.217 69 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.246 69 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.246 69 G C 0.466 175.369 174.900 0.005 0.000 0.990 69 G CA 0.062 45.167 45.100 0.007 0.000 0.627 69 G HN 0.591 nan 8.290 nan 0.000 0.522 70 S N 1.812 117.519 115.700 0.012 0.000 2.603 70 S HA 0.486 4.956 4.470 -0.000 0.000 0.268 70 S C -0.303 174.311 174.600 0.022 0.000 1.317 70 S CA -0.280 57.928 58.200 0.013 0.000 1.012 70 S CB 1.606 64.818 63.200 0.019 0.000 0.926 70 S HN 0.289 nan 8.310 nan 0.000 0.539 71 P HA -0.031 nan 4.420 nan 0.000 0.223 71 P C -0.191 177.188 177.300 0.131 0.000 1.151 71 P CA 0.701 63.827 63.100 0.042 0.000 0.787 71 P CB -0.183 31.516 31.700 -0.003 0.000 0.788 72 N N 0.070 118.846 118.700 0.127 0.000 2.438 72 N HA 0.090 4.830 4.740 -0.000 0.000 0.282 72 N C 0.512 176.065 175.510 0.073 0.000 1.037 72 N CA -0.291 52.827 53.050 0.114 0.000 0.942 72 N CB 1.375 39.906 38.487 0.074 0.000 1.136 72 N HN -0.089 nan 8.380 nan 0.000 0.481 73 S N 0.089 115.833 115.700 0.073 0.000 2.503 73 S HA 0.055 4.525 4.470 -0.000 0.000 0.217 73 S C 0.428 175.064 174.600 0.060 0.000 0.999 73 S CA 0.006 58.241 58.200 0.059 0.000 0.914 73 S CB 0.160 63.392 63.200 0.054 0.000 0.782 73 S HN 0.551 nan 8.310 nan 0.000 0.520 74 E N 2.646 122.883 120.200 0.062 0.000 2.266 74 E HA 0.414 4.764 4.350 -0.000 0.000 0.277 74 E C -2.773 173.862 176.600 0.058 0.000 1.018 74 E CA -2.664 53.773 56.400 0.063 0.000 0.840 74 E CB 0.676 30.414 29.700 0.062 0.000 1.082 74 E HN 0.119 nan 8.360 nan 0.000 0.395 75 P HA -0.022 nan 4.420 nan 0.000 0.266 75 P C -0.707 176.603 177.300 0.017 0.000 1.193 75 P CA 0.136 63.264 63.100 0.047 0.000 0.770 75 P CB 0.524 32.297 31.700 0.121 0.000 0.836 76 V N 2.427 122.308 119.914 -0.056 0.000 2.569 76 V HA 0.382 4.502 4.120 -0.000 0.000 0.301 76 V C 1.193 177.227 176.094 -0.100 0.000 1.044 76 V CA 0.051 62.340 62.300 -0.019 0.000 0.874 76 V CB 1.647 33.438 31.823 -0.052 0.000 1.002 76 V HN 0.753 nan 8.190 nan 0.000 0.424 77 G N 3.187 112.013 108.800 0.042 0.000 2.453 77 G HA2 0.036 3.996 3.960 -0.000 0.000 0.215 77 G HA3 0.036 3.996 3.960 -0.000 0.000 0.215 77 G C -0.032 174.543 174.900 -0.542 0.000 1.147 77 G CA 0.382 45.408 45.100 -0.124 0.000 0.802 77 G HN 0.538 nan 8.290 nan 0.000 0.535 78 W N -1.305 119.653 121.300 -0.571 0.000 3.248 78 W HA 0.604 5.264 4.660 -0.000 0.000 0.311 78 W C -1.084 175.130 176.519 -0.510 0.000 1.258 78 W CA -1.040 55.857 57.345 -0.747 0.000 1.191 78 W CB 1.306 29.938 29.460 -1.379 0.000 1.389 78 W HN -0.241 nan 8.180 nan 0.000 0.561 79 I N 2.981 123.500 120.570 -0.084 0.000 2.377 79 I HA 0.761 4.931 4.170 -0.000 0.000 0.293 79 I C 0.073 176.184 176.117 -0.010 0.000 0.987 79 I CA -0.688 60.585 61.300 -0.045 0.000 1.185 79 I CB 1.190 39.045 38.000 -0.241 0.000 1.341 79 I HN 0.416 nan 8.210 nan 0.000 0.455 80 A N 5.686 128.631 122.820 0.209 0.000 2.515 80 A HA 0.854 5.173 4.320 -0.000 0.000 0.298 80 A C -1.311 176.332 177.584 0.098 0.000 1.059 80 A CA -0.527 51.535 52.037 0.043 0.000 0.698 80 A CB 1.899 20.728 19.000 -0.286 0.000 1.289 80 A HN 0.385 nan 8.150 nan 0.000 0.404 81 V N 1.886 121.762 119.914 -0.062 0.000 2.531 81 V HA 0.454 4.573 4.120 -0.000 0.000 0.301 81 V C -1.473 174.416 176.094 -0.341 0.000 1.034 81 V CA -0.464 61.746 62.300 -0.150 0.000 0.865 81 V CB 1.115 32.865 31.823 -0.122 0.000 0.995 81 V HN 0.752 nan 8.190 nan 0.000 0.424 82 Y N 2.309 122.587 120.300 -0.036 0.000 2.341 82 Y HA 0.739 5.288 4.550 -0.000 0.000 0.337 82 Y C 0.875 176.766 175.900 -0.014 0.000 1.014 82 Y CA -0.347 57.682 58.100 -0.118 0.000 1.111 82 Y CB 1.981 40.355 38.460 -0.143 0.000 1.194 82 Y HN 0.746 nan 8.280 nan 0.000 0.462 83 G N 1.724 110.626 108.800 0.170 0.000 2.488 83 G HA2 0.341 4.301 3.960 -0.000 0.000 0.318 83 G HA3 0.341 4.301 3.960 -0.000 0.000 0.318 83 G C -0.928 174.069 174.900 0.163 0.000 1.188 83 G CA -0.938 44.245 45.100 0.138 0.000 0.944 83 G HN 0.582 nan 8.290 nan 0.000 0.495 84 Q N -0.736 119.131 119.800 0.111 0.000 2.349 84 Q HA 0.336 4.676 4.340 -0.000 0.000 0.287 84 Q C 1.260 177.323 176.000 0.104 0.000 1.044 84 Q CA 1.202 57.060 55.803 0.091 0.000 0.918 84 Q CB 0.843 29.616 28.738 0.057 0.000 1.242 84 Q HN 1.197 nan 8.270 nan 0.000 0.405 85 G N 1.886 110.736 108.800 0.084 0.000 2.162 85 G HA2 -0.346 3.613 3.960 -0.000 0.000 0.260 85 G HA3 -0.346 3.613 3.960 -0.000 0.000 0.260 85 G C -0.343 174.607 174.900 0.085 0.000 0.976 85 G CA 0.401 45.538 45.100 0.063 0.000 0.655 85 G HN 0.703 nan 8.290 nan 0.000 0.533 86 Y N 2.392 122.711 120.300 0.031 0.000 2.442 86 Y HA 0.485 5.035 4.550 -0.000 0.000 0.330 86 Y C 0.491 176.382 175.900 -0.015 0.000 1.129 86 Y CA -0.143 57.979 58.100 0.037 0.000 1.365 86 Y CB 0.871 39.389 38.460 0.097 0.000 1.233 86 Y HN 0.793 nan 8.280 nan 0.000 0.529 87 S N 5.640 120.794 115.700 -0.909 0.000 2.588 87 S HA 0.511 4.980 4.470 -0.000 0.000 0.269 87 S C -3.199 170.970 174.600 -0.718 0.000 1.157 87 S CA -1.591 56.084 58.200 -0.875 0.000 0.824 87 S CB 1.403 64.382 63.200 -0.368 0.000 1.126 87 S HN 0.592 nan 8.310 nan 0.000 0.464 88 P HA 0.233 nan 4.420 nan 0.000 0.263 88 P C -0.144 177.080 177.300 -0.125 0.000 1.276 88 P CA 0.081 63.047 63.100 -0.223 0.000 0.986 88 P CB -0.099 31.524 31.700 -0.128 0.000 1.105 89 N N 1.844 120.496 118.700 -0.080 0.000 2.571 89 N HA -0.094 4.645 4.740 -0.000 0.000 0.189 89 N C 0.699 176.250 175.510 0.068 0.000 1.154 89 N CA 0.223 53.277 53.050 0.006 0.000 0.907 89 N CB -0.240 38.266 38.487 0.032 0.000 0.977 89 N HN 0.301 nan 8.380 nan 0.000 0.449 90 S N -1.833 113.891 115.700 0.041 0.000 2.527 90 S HA 0.219 4.689 4.470 -0.000 0.000 0.274 90 S C 0.718 175.385 174.600 0.112 0.000 1.349 90 S CA 0.552 58.791 58.200 0.066 0.000 1.011 90 S CB -0.045 63.182 63.200 0.045 0.000 0.837 90 S HN 0.502 nan 8.310 nan 0.000 0.524 91 G N 0.530 109.384 108.800 0.091 0.000 3.259 91 G HA2 0.407 4.367 3.960 -0.000 0.000 0.178 91 G HA3 0.407 4.367 3.960 -0.000 0.000 0.178 91 G C -1.351 173.575 174.900 0.044 0.000 1.129 91 G CA -0.274 44.900 45.100 0.124 0.000 0.816 91 G HN 0.645 nan 8.290 nan 0.000 0.634 92 D N 0.150 120.590 120.400 0.066 0.000 2.540 92 D HA 0.383 5.023 4.640 -0.000 0.000 0.251 92 D C 1.509 177.773 176.300 -0.059 0.000 1.159 92 D CA -0.440 53.584 54.000 0.040 0.000 0.974 92 D CB 0.749 41.634 40.800 0.142 0.000 0.996 92 D HN -0.011 nan 8.370 nan 0.000 0.512 93 V N 2.312 122.127 119.914 -0.165 0.000 2.407 93 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 93 V C 2.473 178.442 176.094 -0.208 0.000 1.055 93 V CA 1.771 63.887 62.300 -0.306 0.000 1.049 93 V CB -0.626 30.880 31.823 -0.529 0.000 0.662 93 V HN 0.579 nan 8.190 nan 0.000 0.455 94 Q N 0.587 120.313 119.800 -0.124 0.000 2.030 94 Q HA -0.199 4.141 4.340 -0.000 0.000 0.204 94 Q C 2.282 178.226 176.000 -0.093 0.000 0.986 94 Q CA 2.347 58.104 55.803 -0.076 0.000 0.843 94 Q CB -0.562 28.155 28.738 -0.034 0.000 0.904 94 Q HN 0.613 nan 8.270 nan 0.000 0.420 95 G N 1.187 109.930 108.800 -0.095 0.000 2.422 95 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.218 95 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.218 95 G C 1.377 175.936 174.900 -0.569 0.000 1.146 95 G CA 0.836 45.853 45.100 -0.137 0.000 0.769 95 G HN 0.395 nan 8.290 nan 0.000 0.547 96 L N 0.274 121.102 121.223 -0.659 0.000 1.989 96 L HA -0.108 4.232 4.340 -0.000 0.000 0.211 96 L C 2.870 179.603 176.870 -0.228 0.000 1.071 96 L CA 2.287 56.774 54.840 -0.588 0.000 0.749 96 L CB -0.542 41.320 42.059 -0.329 0.000 0.890 96 L HN 0.280 nan 8.230 nan 0.000 0.431 97 Q N -0.921 118.807 119.800 -0.121 0.000 2.167 97 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 97 Q C 2.234 178.284 176.000 0.083 0.000 0.970 97 Q CA 1.490 57.319 55.803 0.043 0.000 0.855 97 Q CB -0.293 28.468 28.738 0.039 0.000 0.911 97 Q HN 0.726 nan 8.270 nan 0.000 0.438 98 A N 0.838 123.659 122.820 0.002 0.000 1.873 98 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 98 A C 2.283 179.888 177.584 0.036 0.000 1.186 98 A CA 1.537 53.585 52.037 0.018 0.000 0.616 98 A CB -0.971 18.033 19.000 0.008 0.000 0.823 98 A HN 0.404 nan 8.150 nan 0.000 0.442 99 A N -1.312 121.522 122.820 0.024 0.000 1.940 99 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 99 A C 2.139 179.808 177.584 0.142 0.000 1.176 99 A CA 1.426 53.514 52.037 0.086 0.000 0.631 99 A CB -1.047 18.028 19.000 0.125 0.000 0.814 99 A HN 0.867 nan 8.150 nan 0.000 0.446 100 W N 0.731 121.984 121.300 -0.078 0.000 2.338 100 W HA -0.179 4.481 4.660 -0.000 0.000 0.304 100 W C 1.893 178.381 176.519 -0.051 0.000 1.212 100 W CA 1.710 59.005 57.345 -0.083 0.000 1.264 100 W CB -0.033 29.369 29.460 -0.096 0.000 1.142 100 W HN 0.502 nan 8.180 nan 0.000 0.512 101 E N 0.250 120.404 120.200 -0.076 0.000 2.072 101 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 101 E C 2.379 178.893 176.600 -0.144 0.000 0.985 101 E CA 1.223 57.522 56.400 -0.169 0.000 0.801 101 E CB -0.446 29.222 29.700 -0.053 0.000 0.750 101 E HN 0.272 nan 8.360 nan 0.000 0.452 102 A N 1.482 124.263 122.820 -0.065 0.000 1.865 102 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 102 A C 2.198 179.738 177.584 -0.073 0.000 1.191 102 A CA 1.184 53.194 52.037 -0.044 0.000 0.623 102 A CB -0.747 18.254 19.000 0.002 0.000 0.826 102 A HN 0.197 nan 8.150 nan 0.000 0.444 103 L N -0.218 120.955 121.223 -0.083 0.000 2.043 103 L HA -0.270 4.069 4.340 -0.000 0.000 0.212 103 L C 2.644 179.401 176.870 -0.188 0.000 1.075 103 L CA 2.384 57.163 54.840 -0.101 0.000 0.752 103 L CB -0.621 41.404 42.059 -0.056 0.000 0.891 103 L HN 0.531 nan 8.230 nan 0.000 0.432 104 Q N -1.576 118.029 119.800 -0.324 0.000 2.016 104 Q HA -0.175 4.164 4.340 -0.000 0.000 0.200 104 Q C 2.042 177.965 176.000 -0.128 0.000 0.978 104 Q CA 2.279 57.911 55.803 -0.286 0.000 0.833 104 Q CB -0.322 28.180 28.738 -0.394 0.000 0.895 104 Q HN 0.696 nan 8.270 nan 0.000 0.427 105 T N -1.527 112.960 114.554 -0.112 0.000 2.995 105 T HA -0.082 4.267 4.350 -0.000 0.000 0.269 105 T C 1.918 176.593 174.700 -0.042 0.000 1.091 105 T CA 1.077 63.140 62.100 -0.062 0.000 1.128 105 T CB -0.277 68.559 68.868 -0.052 0.000 0.891 105 T HN 0.268 nan 8.240 nan 0.000 0.492 106 S N 0.918 116.591 115.700 -0.045 0.000 2.507 106 S HA 0.257 4.727 4.470 -0.000 0.000 0.235 106 S C 2.215 176.806 174.600 -0.014 0.000 0.988 106 S CA 0.714 58.900 58.200 -0.024 0.000 0.944 106 S CB -1.134 62.055 63.200 -0.019 0.000 0.762 106 S HN 1.199 nan 8.310 nan 0.000 0.526 107 G N 1.654 110.444 108.800 -0.017 0.000 2.220 107 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.269 107 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.269 107 G C 0.304 175.210 174.900 0.011 0.000 0.977 107 G CA 0.411 45.511 45.100 0.001 0.000 0.634 107 G HN 0.671 nan 8.290 nan 0.000 0.539 108 R N 1.050 121.553 120.500 0.006 0.000 2.774 108 R HA 0.391 4.730 4.340 -0.000 0.000 0.269 108 R C -2.121 174.194 176.300 0.025 0.000 1.068 108 R CA -0.729 55.380 56.100 0.016 0.000 1.180 108 R CB -0.159 30.149 30.300 0.013 0.000 1.077 108 R HN 0.226 nan 8.270 nan 0.000 0.513 109 P HA 0.148 nan 4.420 nan 0.000 0.281 109 P C -0.507 176.822 177.300 0.049 0.000 1.252 109 P CA -0.042 63.088 63.100 0.050 0.000 0.778 109 P CB 0.618 32.347 31.700 0.048 0.000 0.895 110 I N 3.696 124.302 120.570 0.060 0.000 2.287 110 I HA 0.196 4.366 4.170 -0.000 0.000 0.290 110 I C 1.090 177.235 176.117 0.048 0.000 1.069 110 I CA -0.017 61.302 61.300 0.032 0.000 1.237 110 I CB 0.080 38.042 38.000 -0.064 0.000 1.418 110 I HN 0.395 nan 8.210 nan 0.000 0.481 111 T N 3.194 117.774 114.554 0.042 0.000 2.926 111 T HA 0.513 4.863 4.350 -0.000 0.000 0.289 111 T C -2.161 172.560 174.700 0.035 0.000 1.054 111 T CA -1.906 60.220 62.100 0.042 0.000 1.015 111 T CB 2.275 71.172 68.868 0.049 0.000 1.167 111 T HN 0.112 nan 8.240 nan 0.000 0.526 112 P HA 0.010 nan 4.420 nan 0.000 0.217 112 P C 1.662 179.013 177.300 0.085 0.000 1.148 112 P CA 1.348 64.489 63.100 0.068 0.000 0.828 112 P CB -0.341 31.393 31.700 0.056 0.000 0.783 113 G N -0.577 108.264 108.800 0.069 0.000 2.394 113 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.215 113 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.215 113 G C 1.566 176.513 174.900 0.079 0.000 1.165 113 G CA 1.553 46.697 45.100 0.072 0.000 0.784 113 G HN 0.344 nan 8.290 nan 0.000 0.535 114 T N -0.029 114.568 114.554 0.072 0.000 2.788 114 T HA -0.001 4.349 4.350 -0.000 0.000 0.268 114 T C 2.420 177.179 174.700 0.098 0.000 1.044 114 T CA 1.104 63.252 62.100 0.079 0.000 1.139 114 T CB -0.305 68.608 68.868 0.075 0.000 0.867 114 T HN 0.167 nan 8.240 nan 0.000 0.454 115 L N 0.228 121.507 121.223 0.094 0.000 2.109 115 L HA 0.107 4.447 4.340 -0.000 0.000 0.207 115 L C 3.251 180.209 176.870 0.146 0.000 1.086 115 L CA 1.127 56.026 54.840 0.097 0.000 0.760 115 L CB -0.486 41.637 42.059 0.107 0.000 0.910 115 L HN 0.227 nan 8.230 nan 0.000 0.437 116 R N -0.172 120.430 120.500 0.169 0.000 2.081 116 R HA -0.237 4.102 4.340 -0.000 0.000 0.235 116 R C 2.359 178.747 176.300 0.148 0.000 1.131 116 R CA 1.606 57.844 56.100 0.230 0.000 0.960 116 R CB -0.057 30.362 30.300 0.198 0.000 0.856 116 R HN 0.204 nan 8.270 nan 0.000 0.436 117 Q N 0.900 120.766 119.800 0.110 0.000 2.020 117 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 117 Q C 2.115 178.178 176.000 0.104 0.000 0.982 117 Q CA 1.750 57.602 55.803 0.083 0.000 0.838 117 Q CB -0.451 28.329 28.738 0.071 0.000 0.899 117 Q HN 0.418 nan 8.270 nan 0.000 0.423 118 L N -0.289 121.020 121.223 0.143 0.000 2.081 118 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 118 L C 2.288 179.299 176.870 0.235 0.000 1.080 118 L CA 1.378 56.348 54.840 0.217 0.000 0.754 118 L CB -0.886 41.276 42.059 0.173 0.000 0.893 118 L HN 0.290 nan 8.230 nan 0.000 0.433 119 A N 0.012 122.936 122.820 0.173 0.000 1.929 119 A HA -0.103 4.216 4.320 -0.000 0.000 0.216 119 A C 2.174 179.810 177.584 0.087 0.000 1.176 119 A CA 1.083 53.218 52.037 0.164 0.000 0.628 119 A CB -0.407 18.759 19.000 0.277 0.000 0.816 119 A HN 0.300 nan 8.150 nan 0.000 0.444 120 I N -0.506 120.088 120.570 0.041 0.000 2.163 120 I HA -0.218 3.952 4.170 -0.000 0.000 0.240 120 I C 2.630 178.760 176.117 0.021 0.000 1.081 120 I CA 1.772 63.073 61.300 0.001 0.000 1.353 120 I CB -0.660 37.326 38.000 -0.022 0.000 1.054 120 I HN 0.223 nan 8.210 nan 0.000 0.407 121 T N -0.468 114.078 114.554 -0.013 0.000 2.653 121 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 121 T C 1.462 176.010 174.700 -0.255 0.000 1.035 121 T CA 1.547 63.554 62.100 -0.156 0.000 1.154 121 T CB -0.366 68.365 68.868 -0.228 0.000 0.862 121 T HN 0.390 nan 8.240 nan 0.000 0.441 122 H N -1.011 118.091 119.070 0.054 0.000 2.520 122 H HA 0.175 4.731 4.556 -0.000 0.000 0.284 122 H C 0.481 175.875 175.328 0.110 0.000 1.037 122 H CA 0.050 56.131 56.048 0.056 0.000 1.168 122 H CB -0.005 29.773 29.762 0.027 0.000 1.497 122 H HN 0.449 nan 8.280 nan 0.000 0.547 123 H N 0.192 119.294 119.070 0.053 0.000 2.741 123 H HA -0.146 4.410 4.556 -0.000 0.000 0.305 123 H C -0.764 174.596 175.328 0.054 0.000 1.169 123 H CA 0.333 56.397 56.048 0.028 0.000 1.144 123 H CB -1.820 27.945 29.762 0.005 0.000 1.397 123 H HN 0.048 nan 8.280 nan 0.000 0.409 124 V N 2.240 122.178 119.914 0.039 0.000 2.247 124 V HA 0.134 4.254 4.120 -0.000 0.000 0.262 124 V C 1.278 177.419 176.094 0.078 0.000 1.096 124 V CA 0.233 62.562 62.300 0.047 0.000 0.895 124 V CB 0.696 32.563 31.823 0.074 0.000 1.141 124 V HN 0.439 nan 8.190 nan 0.000 0.478 125 L N 2.045 123.250 121.223 -0.030 0.000 2.749 125 L HA 0.191 4.531 4.340 -0.000 0.000 0.242 125 L C 1.441 178.413 176.870 0.169 0.000 1.103 125 L CA 0.139 54.959 54.840 -0.034 0.000 0.906 125 L CB 0.660 42.524 42.059 -0.324 0.000 1.228 125 L HN 0.697 nan 8.230 nan 0.000 0.517 126 S N -0.171 115.615 115.700 0.143 0.000 2.589 126 S HA 0.619 5.089 4.470 -0.000 0.000 0.265 126 S C 0.205 174.954 174.600 0.248 0.000 1.342 126 S CA 0.133 58.456 58.200 0.205 0.000 1.005 126 S CB 1.668 64.967 63.200 0.166 0.000 0.909 126 S HN 0.200 nan 8.310 nan 0.000 0.555 127 G N 0.037 108.968 108.800 0.217 0.000 2.548 127 G HA2 0.632 4.592 3.960 -0.000 0.000 0.301 127 G HA3 0.632 4.592 3.960 -0.000 0.000 0.301 127 G C -2.010 172.655 174.900 -0.392 0.000 1.349 127 G CA -1.121 43.900 45.100 -0.131 0.000 0.792 127 G HN 0.954 nan 8.290 nan 0.000 0.481 128 K N -1.014 118.764 120.400 -1.037 0.000 2.498 128 K HA 0.461 4.781 4.320 -0.000 0.000 0.254 128 K C -1.734 174.339 176.600 -0.878 0.000 0.933 128 K CA -1.017 54.724 56.287 -0.910 0.000 0.806 128 K CB 2.264 34.118 32.500 -1.077 0.000 1.301 128 K HN 0.495 nan 8.250 nan 0.000 0.432 129 W N 3.318 124.412 121.300 -0.343 0.000 2.287 129 W HA 0.357 5.017 4.660 -0.001 0.000 0.313 129 W C -0.099 176.323 176.519 -0.163 0.000 1.267 129 W CA -0.592 56.695 57.345 -0.098 0.000 1.201 129 W CB 0.843 30.334 29.460 0.051 0.000 1.196 129 W HN 0.316 nan 8.180 nan 0.000 0.536 133 L N 1.533 122.766 121.223 0.017 0.000 2.334 133 L HA 0.619 4.959 4.340 -0.000 0.000 0.272 133 L C 0.761 177.613 176.870 -0.030 0.000 1.020 133 L CA -0.574 54.258 54.840 -0.013 0.000 0.812 133 L CB 1.337 43.375 42.059 -0.036 0.000 1.264 133 L HN 0.721 nan 8.230 nan 0.000 0.439 134 A N 2.966 125.748 122.820 -0.064 0.000 2.567 134 A HA 0.344 4.664 4.320 -0.000 0.000 0.240 134 A C -2.291 175.228 177.584 -0.108 0.000 1.053 134 A CA -0.542 51.439 52.037 -0.094 0.000 0.755 134 A CB -0.963 17.949 19.000 -0.147 0.000 0.978 134 A HN 0.405 nan 8.150 nan 0.000 0.507 135 P HA 0.537 nan 4.420 nan 0.000 0.274 135 P C 0.773 178.014 177.300 -0.098 0.000 1.231 135 P CA 1.096 64.146 63.100 -0.083 0.000 0.790 135 P CB 1.069 32.731 31.700 -0.064 0.000 0.951 136 G N 1.371 110.130 108.800 -0.069 0.000 2.378 136 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.198 136 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.198 136 G C 0.278 175.165 174.900 -0.023 0.000 1.223 136 G CA -0.098 44.978 45.100 -0.039 0.000 1.088 136 G HN 0.434 nan 8.290 nan 0.000 0.530 137 F N 0.782 120.736 119.950 0.006 0.000 2.407 137 F HA 0.343 4.869 4.527 -0.001 0.000 0.299 137 F C 2.208 178.034 175.800 0.043 0.000 1.097 137 F CA 1.897 59.910 58.000 0.021 0.000 1.422 137 F CB -0.306 38.696 39.000 0.004 0.000 1.067 137 F HN 0.401 nan 8.300 nan 0.000 0.539 138 K N 0.417 120.501 120.400 -0.526 0.000 2.076 138 K HA -0.032 4.288 4.320 -0.000 0.000 0.204 138 K C 2.011 178.577 176.600 -0.057 0.000 1.051 138 K CA 1.176 57.273 56.287 -0.317 0.000 0.949 138 K CB -0.383 31.826 32.500 -0.484 0.000 0.726 138 K HN 0.327 nan 8.250 nan 0.000 0.443 139 L N 1.559 122.739 121.223 -0.071 0.000 2.046 139 L HA -0.190 4.149 4.340 -0.000 0.000 0.208 139 L C 1.263 178.192 176.870 0.098 0.000 1.077 139 L CA 1.978 56.818 54.840 0.000 0.000 0.747 139 L CB -0.319 41.714 42.059 -0.042 0.000 0.896 139 L HN 0.112 nan 8.230 nan 0.000 0.432 140 D N -1.571 118.900 120.400 0.118 0.000 2.144 140 D HA -0.211 4.429 4.640 -0.000 0.000 0.200 140 D C 2.083 178.510 176.300 0.211 0.000 0.978 140 D CA 1.356 55.463 54.000 0.179 0.000 0.833 140 D CB -0.349 40.542 40.800 0.151 0.000 0.961 140 D HN 0.534 nan 8.370 nan 0.000 0.470 141 H N 0.810 119.951 119.070 0.120 0.000 2.357 141 H HA -0.002 4.554 4.556 -0.000 0.000 0.301 141 H C 1.837 177.200 175.328 0.059 0.000 1.082 141 H CA 1.632 57.736 56.048 0.092 0.000 1.342 141 H CB 0.196 30.033 29.762 0.126 0.000 1.389 141 H HN 0.061 nan 8.280 nan 0.000 0.511 142 A N 1.729 124.649 122.820 0.166 0.000 1.902 142 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 142 A C 2.527 180.158 177.584 0.080 0.000 1.181 142 A CA 1.265 53.358 52.037 0.094 0.000 0.623 142 A CB -1.556 17.504 19.000 0.099 0.000 0.818 142 A HN 0.789 nan 8.150 nan 0.000 0.443 143 W N 0.714 121.986 121.300 -0.046 0.000 2.358 143 W HA -0.151 4.509 4.660 -0.000 0.000 0.303 143 W C 2.227 178.714 176.519 -0.054 0.000 1.208 143 W CA 1.624 58.944 57.345 -0.042 0.000 1.274 143 W CB -0.182 29.261 29.460 -0.028 0.000 1.138 143 W HN 0.425 nan 8.180 nan 0.000 0.515 144 A N 1.268 123.971 122.820 -0.196 0.000 1.908 144 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 144 A C 2.230 179.604 177.584 -0.349 0.000 1.181 144 A CA 2.326 54.176 52.037 -0.313 0.000 0.627 144 A CB -1.604 17.280 19.000 -0.192 0.000 0.818 144 A HN 0.403 nan 8.150 nan 0.000 0.445 145 G N -0.337 108.279 108.800 -0.308 0.000 2.403 145 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.216 145 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.216 145 G C 1.400 176.155 174.900 -0.242 0.000 1.154 145 G CA 0.950 45.894 45.100 -0.260 0.000 0.784 145 G HN 0.350 nan 8.290 nan 0.000 0.538 146 I N 1.956 122.372 120.570 -0.257 0.000 2.179 146 I HA -0.125 4.045 4.170 -0.000 0.000 0.242 146 I C 3.291 179.165 176.117 -0.406 0.000 1.088 146 I CA 1.243 62.390 61.300 -0.256 0.000 1.357 146 I CB -1.344 36.560 38.000 -0.160 0.000 1.051 146 I HN 0.255 nan 8.210 nan 0.000 0.409 147 A N 0.817 123.217 122.820 -0.700 0.000 1.892 147 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 147 A C 2.558 179.897 177.584 -0.409 0.000 1.188 147 A CA 2.108 53.723 52.037 -0.703 0.000 0.631 147 A CB -0.810 17.664 19.000 -0.876 0.000 0.822 147 A HN 0.358 nan 8.150 nan 0.000 0.447 148 R N -0.497 119.799 120.500 -0.339 0.000 2.083 148 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 148 R C 2.327 178.527 176.300 -0.166 0.000 1.137 148 R CA 1.623 57.586 56.100 -0.228 0.000 0.951 148 R CB -0.465 29.721 30.300 -0.190 0.000 0.851 148 R HN 0.467 nan 8.270 nan 0.000 0.434 149 A N 0.094 122.818 122.820 -0.160 0.000 1.940 149 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 149 A C 2.247 179.785 177.584 -0.077 0.000 1.176 149 A CA 1.631 53.607 52.037 -0.101 0.000 0.631 149 A CB -0.417 18.530 19.000 -0.088 0.000 0.814 149 A HN 0.252 nan 8.150 nan 0.000 0.446 150 V N -0.688 119.162 119.914 -0.107 0.000 2.379 150 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 150 V C 2.536 178.611 176.094 -0.032 0.000 1.044 150 V CA 1.845 64.107 62.300 -0.063 0.000 1.036 150 V CB -0.617 31.147 31.823 -0.099 0.000 0.664 150 V HN 0.364 nan 8.190 nan 0.000 0.453 151 V N -0.072 119.804 119.914 -0.064 0.000 2.427 151 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 151 V C 2.312 178.403 176.094 -0.005 0.000 1.051 151 V CA 1.847 64.138 62.300 -0.016 0.000 1.048 151 V CB -0.594 31.193 31.823 -0.059 0.000 0.666 151 V HN 0.623 nan 8.190 nan 0.000 0.456 152 E N -0.377 119.806 120.200 -0.028 0.000 2.358 152 E HA 0.094 4.444 4.350 -0.000 0.000 0.195 152 E C 1.720 178.321 176.600 0.002 0.000 1.010 152 E CA 0.646 57.038 56.400 -0.015 0.000 0.856 152 E CB 0.079 29.762 29.700 -0.028 0.000 0.795 152 E HN 0.670 nan 8.360 nan 0.000 0.504 153 G N 1.431 110.236 108.800 0.008 0.000 2.159 153 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.227 153 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.227 153 G C 0.829 175.745 174.900 0.027 0.000 0.986 153 G CA 0.199 45.315 45.100 0.027 0.000 0.651 153 G HN 0.200 nan 8.290 nan 0.000 0.523 154 R N -0.740 119.768 120.500 0.013 0.000 2.297 154 R HA 0.476 4.815 4.340 -0.000 0.000 0.197 154 R C 0.800 177.118 176.300 0.031 0.000 0.943 154 R CA 0.589 56.699 56.100 0.016 0.000 1.038 154 R CB 0.226 30.526 30.300 -0.001 0.000 0.957 154 R HN 0.440 nan 8.270 nan 0.000 0.484 155 L N -0.902 120.340 121.223 0.033 0.000 2.409 155 L HA 0.242 4.582 4.340 -0.000 0.000 0.255 155 L C 0.617 177.533 176.870 0.076 0.000 1.027 155 L CA -0.785 54.091 54.840 0.061 0.000 0.834 155 L CB 2.381 44.465 42.059 0.043 0.000 1.426 155 L HN -0.141 nan 8.230 nan 0.000 0.411 156 Q N 0.097 119.968 119.800 0.117 0.000 2.287 156 Q HA 0.253 4.593 4.340 -0.000 0.000 0.201 156 Q C -0.159 175.914 176.000 0.122 0.000 0.946 156 Q CA 0.607 56.504 55.803 0.156 0.000 0.868 156 Q CB 1.375 30.247 28.738 0.222 0.000 0.967 156 Q HN 0.376 nan 8.270 nan 0.000 0.516 157 V N -0.560 119.410 119.914 0.094 0.000 3.087 157 V HA 0.804 4.923 4.120 -0.000 0.000 0.306 157 V C -2.108 174.015 176.094 0.048 0.000 1.187 157 V CA -0.544 61.736 62.300 -0.032 0.000 0.999 157 V CB 2.169 33.874 31.823 -0.196 0.000 1.049 157 V HN 0.244 nan 8.190 nan 0.000 0.431 158 A N 4.982 127.794 122.820 -0.015 0.000 2.549 158 A HA 0.914 5.234 4.320 -0.000 0.000 0.297 158 A C -1.250 176.415 177.584 0.135 0.000 1.061 158 A CA -0.791 51.312 52.037 0.110 0.000 0.690 158 A CB 2.002 21.085 19.000 0.139 0.000 1.287 158 A HN 0.793 nan 8.150 nan 0.000 0.402 159 K N 0.345 120.760 120.400 0.025 0.000 2.435 159 K HA 0.719 5.039 4.320 -0.000 0.000 0.251 159 K C -1.569 174.888 176.600 -0.239 0.000 0.954 159 K CA -0.831 55.327 56.287 -0.216 0.000 0.820 159 K CB 2.745 34.758 32.500 -0.812 0.000 1.292 159 K HN 0.532 nan 8.250 nan 0.000 0.436 160 V N 1.531 121.152 119.914 -0.488 0.000 2.656 160 V HA 0.356 4.476 4.120 -0.000 0.000 0.307 160 V C -0.648 175.372 176.094 -0.122 0.000 1.051 160 V CA -0.479 61.570 62.300 -0.418 0.000 0.893 160 V CB 2.000 33.193 31.823 -1.050 0.000 0.999 160 V HN 0.951 nan 8.190 nan 0.000 0.426 161 S N 8.124 123.741 115.700 -0.137 0.000 2.564 161 S HA 0.537 5.007 4.470 -0.000 0.000 0.278 161 S C -2.435 171.933 174.600 -0.387 0.000 1.333 161 S CA -0.893 57.026 58.200 -0.469 0.000 1.048 161 S CB 1.041 63.898 63.200 -0.571 0.000 0.900 161 S HN 0.761 nan 8.310 nan 0.000 0.505 162 P HA 0.237 nan 4.420 nan 0.000 0.276 162 P C -0.497 176.645 177.300 -0.262 0.000 1.261 162 P CA -0.855 62.061 63.100 -0.306 0.000 0.800 162 P CB 0.550 32.072 31.700 -0.297 0.000 1.066 163 R N 0.526 120.909 120.500 -0.194 0.000 2.458 163 R HA 0.345 4.684 4.340 -0.000 0.000 0.303 163 R C -0.078 176.134 176.300 -0.147 0.000 1.013 163 R CA -0.132 55.880 56.100 -0.147 0.000 1.026 163 R CB -0.298 29.942 30.300 -0.100 0.000 0.948 163 R HN 0.538 nan 8.270 nan 0.000 0.417 164 A N 4.306 127.049 122.820 -0.129 0.000 2.327 164 A HA 0.181 4.501 4.320 -0.000 0.000 0.283 164 A C 0.638 178.199 177.584 -0.037 0.000 1.127 164 A CA -0.533 51.447 52.037 -0.094 0.000 0.810 164 A CB 0.707 19.654 19.000 -0.089 0.000 1.066 164 A HN 0.979 nan 8.150 nan 0.000 0.492 165 K N 0.793 121.200 120.400 0.012 0.000 2.189 165 K HA -0.239 4.081 4.320 -0.000 0.000 0.207 165 K C 1.283 177.884 176.600 0.002 0.000 1.046 165 K CA 2.187 58.487 56.287 0.022 0.000 0.928 165 K CB 0.032 32.565 32.500 0.055 0.000 0.720 165 K HN 0.787 nan 8.250 nan 0.000 0.458 166 E N 0.086 120.284 120.200 -0.004 0.000 2.409 166 E HA -0.031 4.319 4.350 -0.000 0.000 0.198 166 E C 0.842 177.430 176.600 -0.021 0.000 1.024 166 E CA 0.737 57.129 56.400 -0.012 0.000 0.861 166 E CB -0.102 29.589 29.700 -0.014 0.000 0.788 166 E HN 0.392 nan 8.360 nan 0.000 0.521 167 G N -0.789 107.994 108.800 -0.028 0.000 2.564 167 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.273 167 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.273 167 G C 0.691 175.568 174.900 -0.037 0.000 1.242 167 G CA -0.072 45.007 45.100 -0.035 0.000 0.951 167 G HN 1.205 nan 8.290 nan 0.000 0.564 168 G N -1.725 107.055 108.800 -0.034 0.000 2.685 168 G HA2 0.222 4.182 3.960 -0.000 0.000 0.387 168 G HA3 0.222 4.182 3.960 -0.000 0.000 0.387 168 G C -0.063 174.823 174.900 -0.024 0.000 1.324 168 G CA 0.606 45.689 45.100 -0.029 0.000 0.878 168 G HN 1.237 nan 8.290 nan 0.000 0.527 169 R N 0.244 120.746 120.500 0.004 0.000 2.539 169 R HA 0.429 4.769 4.340 -0.000 0.000 0.275 169 R C 0.573 176.894 176.300 0.036 0.000 1.077 169 R CA 0.074 56.200 56.100 0.044 0.000 1.097 169 R CB 0.484 30.858 30.300 0.123 0.000 1.018 169 R HN 0.609 nan 8.270 nan 0.000 0.483 170 Q N 0.840 120.624 119.800 -0.027 0.000 2.266 170 Q HA 0.387 4.727 4.340 -0.000 0.000 0.261 170 Q C -1.101 174.786 176.000 -0.189 0.000 0.985 170 Q CA -0.716 55.019 55.803 -0.113 0.000 0.873 170 Q CB 2.682 31.330 28.738 -0.149 0.000 1.306 170 Q HN 0.286 nan 8.270 nan 0.000 0.447 171 V N 3.780 123.536 119.914 -0.262 0.000 2.472 171 V HA 0.490 4.610 4.120 -0.000 0.000 0.290 171 V C -0.818 175.180 176.094 -0.160 0.000 1.037 171 V CA -0.494 61.578 62.300 -0.381 0.000 0.908 171 V CB 0.990 32.564 31.823 -0.415 0.000 0.985 171 V HN 0.631 nan 8.190 nan 0.000 0.454 172 I N 6.079 126.564 120.570 -0.142 0.000 2.377 172 I HA 0.452 4.622 4.170 -0.000 0.000 0.293 172 I C -0.581 175.504 176.117 -0.053 0.000 0.987 172 I CA -0.357 60.921 61.300 -0.037 0.000 1.185 172 I CB 1.533 39.569 38.000 0.060 0.000 1.341 172 I HN 0.518 nan 8.210 nan 0.000 0.455 173 C N 5.896 125.143 119.300 -0.089 0.000 2.345 173 C HA 0.619 5.079 4.460 -0.000 0.000 0.323 173 C C 0.090 174.975 174.990 -0.177 0.000 1.276 173 C CA -0.726 58.154 59.018 -0.230 0.000 1.543 173 C CB 1.023 28.495 27.740 -0.446 0.000 2.211 173 C HN 0.440 nan 8.230 nan 0.000 0.493 174 V N 3.832 123.656 119.914 -0.150 0.000 2.407 174 V HA 0.352 4.471 4.120 -0.000 0.000 0.291 174 V C -0.885 175.164 176.094 -0.074 0.000 1.018 174 V CA -0.485 61.811 62.300 -0.005 0.000 0.842 174 V CB 0.809 32.710 31.823 0.130 0.000 0.996 174 V HN 0.775 nan 8.190 nan 0.000 0.426 175 Y N 2.852 123.184 120.300 0.054 0.000 2.334 175 Y HA 0.631 5.180 4.550 -0.000 0.000 0.328 175 Y C 0.917 176.894 175.900 0.128 0.000 1.130 175 Y CA -0.188 57.939 58.100 0.045 0.000 1.163 175 Y CB 2.032 40.509 38.460 0.029 0.000 1.207 175 Y HN 0.733 nan 8.280 nan 0.000 0.471 176 T N -2.577 112.161 114.554 0.308 0.000 2.906 176 T HA 0.305 4.655 4.350 -0.000 0.000 0.295 176 T C 0.031 174.885 174.700 0.257 0.000 1.075 176 T CA -0.760 61.508 62.100 0.278 0.000 1.005 176 T CB 1.673 70.714 68.868 0.288 0.000 1.136 176 T HN 0.574 nan 8.240 nan 0.000 0.498 177 D N -0.372 120.138 120.400 0.183 0.000 2.327 177 D HA 0.150 4.789 4.640 -0.000 0.000 0.205 177 D C 0.061 176.405 176.300 0.074 0.000 0.989 177 D CA 0.330 54.407 54.000 0.129 0.000 0.873 177 D CB 0.216 41.074 40.800 0.096 0.000 0.955 177 D HN 0.552 nan 8.370 nan 0.000 0.515 178 D N -0.328 120.114 120.400 0.070 0.000 2.375 178 D HA 0.060 4.699 4.640 -0.000 0.000 0.241 178 D C 0.044 176.335 176.300 -0.015 0.000 1.361 178 D CA -0.838 53.140 54.000 -0.037 0.000 0.995 178 D CB 0.368 41.121 40.800 -0.078 0.000 1.312 178 D HN 0.018 nan 8.370 nan 0.000 0.576 179 F N 1.969 121.938 119.950 0.032 0.000 2.546 179 F HA 0.031 4.558 4.527 -0.000 0.000 0.298 179 F C 1.740 177.531 175.800 -0.015 0.000 1.120 179 F CA 1.130 59.123 58.000 -0.013 0.000 1.456 179 F CB -0.788 38.284 39.000 0.119 0.000 1.088 179 F HN 0.248 nan 8.300 nan 0.000 0.572 180 T N -3.311 110.993 114.554 -0.416 0.000 3.100 180 T HA 0.011 4.361 4.350 -0.000 0.000 0.253 180 T C 0.475 175.113 174.700 -0.103 0.000 1.118 180 T CA 0.257 62.212 62.100 -0.242 0.000 1.058 180 T CB -0.649 67.997 68.868 -0.370 0.000 0.953 180 T HN 0.251 nan 8.240 nan 0.000 0.515 181 D N 1.261 121.601 120.400 -0.101 0.000 2.494 181 D HA 0.254 4.894 4.640 -0.000 0.000 0.217 181 D C 1.322 177.576 176.300 -0.077 0.000 1.153 181 D CA -0.517 53.444 54.000 -0.066 0.000 0.954 181 D CB 0.396 41.167 40.800 -0.049 0.000 1.034 181 D HN 0.196 nan 8.370 nan 0.000 0.518 182 R N 1.570 122.029 120.500 -0.069 0.000 2.113 182 R HA -0.197 4.143 4.340 -0.000 0.000 0.244 182 R C 1.907 178.146 176.300 -0.101 0.000 1.142 182 R CA 1.309 57.340 56.100 -0.116 0.000 0.953 182 R CB -0.271 29.996 30.300 -0.054 0.000 0.860 182 R HN 0.406 nan 8.270 nan 0.000 0.438 183 L N 0.325 121.518 121.223 -0.050 0.000 2.093 183 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 183 L C 2.141 179.004 176.870 -0.012 0.000 1.085 183 L CA 2.084 56.909 54.840 -0.025 0.000 0.755 183 L CB -0.753 41.299 42.059 -0.011 0.000 0.904 183 L HN 0.181 nan 8.230 nan 0.000 0.435 184 G N -0.801 107.991 108.800 -0.014 0.000 2.446 184 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 184 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 184 G C 1.526 176.451 174.900 0.042 0.000 1.168 184 G CA 1.098 46.208 45.100 0.017 0.000 0.771 184 G HN 0.308 nan 8.290 nan 0.000 0.551 185 V N 1.117 121.004 119.914 -0.045 0.000 2.252 185 V HA -0.212 3.908 4.120 -0.000 0.000 0.249 185 V C 2.973 179.177 176.094 0.182 0.000 1.056 185 V CA 1.881 64.145 62.300 -0.059 0.000 1.022 185 V CB -0.530 30.960 31.823 -0.556 0.000 0.641 185 V HN 0.370 nan 8.190 nan 0.000 0.445 186 L N -0.627 120.624 121.223 0.046 0.000 2.046 186 L HA -0.222 4.117 4.340 -0.000 0.000 0.208 186 L C 2.551 179.457 176.870 0.060 0.000 1.077 186 L CA 1.803 56.678 54.840 0.059 0.000 0.747 186 L CB -0.701 41.361 42.059 0.005 0.000 0.896 186 L HN 0.373 nan 8.230 nan 0.000 0.432 187 E N 0.121 120.357 120.200 0.058 0.000 2.085 187 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 187 E C 2.296 178.937 176.600 0.068 0.000 0.994 187 E CA 1.237 57.668 56.400 0.051 0.000 0.801 187 E CB -0.146 29.583 29.700 0.048 0.000 0.743 187 E HN 0.503 nan 8.360 nan 0.000 0.453 188 A N 1.448 124.354 122.820 0.144 0.000 1.877 188 A HA -0.266 4.054 4.320 -0.000 0.000 0.216 188 A C 2.056 179.649 177.584 0.015 0.000 1.186 188 A CA 1.790 53.936 52.037 0.181 0.000 0.620 188 A CB -0.561 18.692 19.000 0.422 0.000 0.822 188 A HN 0.300 nan 8.150 nan 0.000 0.443 189 D N -0.208 120.146 120.400 -0.077 0.000 2.104 189 D HA -0.129 4.511 4.640 -0.000 0.000 0.194 189 D C 2.029 178.233 176.300 -0.160 0.000 0.994 189 D CA 1.733 55.533 54.000 -0.334 0.000 0.830 189 D CB -0.011 40.575 40.800 -0.357 0.000 0.959 189 D HN 0.353 nan 8.370 nan 0.000 0.452 190 S N 0.230 115.891 115.700 -0.064 0.000 2.370 190 S HA -0.160 4.309 4.470 -0.000 0.000 0.226 190 S C 2.128 176.706 174.600 -0.037 0.000 1.033 190 S CA 1.322 59.502 58.200 -0.032 0.000 1.011 190 S CB -0.273 62.922 63.200 -0.008 0.000 0.852 190 S HN 0.481 nan 8.310 nan 0.000 0.457 191 A N 0.852 123.650 122.820 -0.036 0.000 1.968 191 A HA 0.074 4.394 4.320 -0.000 0.000 0.217 191 A C 2.031 179.579 177.584 -0.060 0.000 1.169 191 A CA 0.823 52.840 52.037 -0.035 0.000 0.638 191 A CB -0.533 18.459 19.000 -0.014 0.000 0.812 191 A HN 0.481 nan 8.150 nan 0.000 0.446 192 I N -0.740 119.775 120.570 -0.092 0.000 2.202 192 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 192 I C 2.550 178.599 176.117 -0.113 0.000 1.091 192 I CA 0.864 62.095 61.300 -0.116 0.000 1.368 192 I CB -0.220 37.668 38.000 -0.186 0.000 1.058 192 I HN 0.150 nan 8.210 nan 0.000 0.410 193 R N 1.068 121.508 120.500 -0.101 0.000 2.096 193 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 193 R C 2.268 178.532 176.300 -0.059 0.000 1.127 193 R CA 1.484 57.538 56.100 -0.077 0.000 0.968 193 R CB -1.324 29.008 30.300 0.054 0.000 0.861 193 R HN 0.376 nan 8.270 nan 0.000 0.440 194 A N 1.110 123.908 122.820 -0.037 0.000 2.070 194 A HA -0.002 4.318 4.320 -0.000 0.000 0.220 194 A C 2.124 179.682 177.584 -0.043 0.000 1.159 194 A CA 1.535 53.555 52.037 -0.027 0.000 0.656 194 A CB -0.381 18.605 19.000 -0.023 0.000 0.800 194 A HN 0.318 nan 8.150 nan 0.000 0.453 195 A N -1.887 120.895 122.820 -0.064 0.000 2.235 195 A HA 0.404 4.723 4.320 -0.000 0.000 0.208 195 A C 1.756 179.318 177.584 -0.037 0.000 1.172 195 A CA 1.223 53.215 52.037 -0.074 0.000 0.786 195 A CB -0.816 18.128 19.000 -0.094 0.000 0.804 195 A HN 1.821 nan 8.150 nan 0.000 0.479 196 G N -1.225 107.546 108.800 -0.049 0.000 2.176 196 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.232 196 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.232 196 G C 0.067 174.886 174.900 -0.134 0.000 0.986 196 G CA 0.059 45.133 45.100 -0.044 0.000 0.643 196 G HN 0.420 nan 8.290 nan 0.000 0.522 197 I N 0.728 121.201 120.570 -0.162 0.000 2.416 197 I HA 0.322 4.492 4.170 -0.000 0.000 0.288 197 I C 1.147 177.052 176.117 -0.354 0.000 1.051 197 I CA 0.071 61.261 61.300 -0.184 0.000 1.375 197 I CB 1.249 39.179 38.000 -0.116 0.000 1.407 197 I HN 0.020 nan 8.210 nan 0.000 0.516 198 K N 4.384 124.569 120.400 -0.358 0.000 2.469 198 K HA 0.273 4.592 4.320 -0.000 0.000 0.204 198 K C -0.332 176.180 176.600 -0.148 0.000 1.047 198 K CA -0.296 55.686 56.287 -0.508 0.000 1.072 198 K CB 0.400 32.543 32.500 -0.594 0.000 0.863 198 K HN 0.568 nan 8.250 nan 0.000 0.530 199 C N 1.248 120.494 119.300 -0.090 0.000 2.649 199 C HA 0.195 4.655 4.460 -0.000 0.000 0.377 199 C C 0.787 175.793 174.990 0.027 0.000 1.321 199 C CA -1.087 57.925 59.018 -0.011 0.000 2.368 199 C CB -0.193 27.545 27.740 -0.003 0.000 2.597 199 C HN 0.377 nan 8.230 nan 0.000 0.678 200 L N 2.016 123.275 121.223 0.060 0.000 2.453 200 L HA 0.370 4.710 4.340 -0.000 0.000 0.272 200 L C -0.503 176.423 176.870 0.094 0.000 1.182 200 L CA 0.830 55.721 54.840 0.084 0.000 0.858 200 L CB -0.044 42.072 42.059 0.096 0.000 1.120 200 L HN 0.484 nan 8.230 nan 0.000 0.474 201 L N 4.214 125.496 121.223 0.099 0.000 2.346 201 L HA 0.674 5.014 4.340 -0.000 0.000 0.276 201 L C -0.138 177.000 176.870 0.446 0.000 1.006 201 L CA -0.724 54.229 54.840 0.188 0.000 0.817 201 L CB 1.811 43.817 42.059 -0.088 0.000 1.272 201 L HN 0.670 nan 8.230 nan 0.000 0.421 202 T N -1.717 113.135 114.554 0.496 0.000 2.841 202 T HA 0.455 4.805 4.350 -0.000 0.000 0.283 202 T C -1.052 173.882 174.700 0.390 0.000 1.000 202 T CA -0.653 61.717 62.100 0.449 0.000 0.977 202 T CB 1.580 70.598 68.868 0.250 0.000 0.979 202 T HN 0.395 nan 8.240 nan 0.000 0.446 203 Y N 2.102 122.408 120.300 0.009 0.000 2.353 203 Y HA 0.532 5.082 4.550 -0.001 0.000 0.340 203 Y C 0.092 175.855 175.900 -0.229 0.000 0.972 203 Y CA -0.840 57.045 58.100 -0.357 0.000 1.157 203 Y CB 1.113 39.074 38.460 -0.832 0.000 1.157 203 Y HN 0.777 nan 8.280 nan 0.000 0.495 204 K N 8.795 128.904 120.400 -0.485 0.000 2.316 204 K HA 0.477 4.797 4.320 -0.000 0.000 0.267 204 K C -2.923 173.340 176.600 -0.562 0.000 1.025 204 K CA -2.300 53.777 56.287 -0.350 0.000 0.896 204 K CB 1.101 33.504 32.500 -0.161 0.000 1.124 204 K HN 0.350 nan 8.250 nan 0.000 0.451 205 P HA 0.045 nan 4.420 nan 0.000 0.271 205 P C -0.365 176.715 177.300 -0.366 0.000 1.216 205 P CA -0.231 62.524 63.100 -0.575 0.000 0.776 205 P CB 0.780 31.761 31.700 -1.197 0.000 0.881 206 D N 1.508 121.826 120.400 -0.138 0.000 2.190 206 D HA -0.136 4.503 4.640 -0.000 0.000 0.200 206 D C 1.854 178.158 176.300 0.007 0.000 0.992 206 D CA 0.931 54.893 54.000 -0.063 0.000 0.854 206 D CB -0.431 40.410 40.800 0.069 0.000 0.936 206 D HN 0.099 nan 8.370 nan 0.000 0.462 207 V N 0.514 120.439 119.914 0.018 0.000 2.392 207 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 207 V C 1.892 177.988 176.094 0.003 0.000 1.059 207 V CA 1.585 63.911 62.300 0.044 0.000 1.051 207 V CB -0.451 31.377 31.823 0.008 0.000 0.658 207 V HN 0.115 nan 8.190 nan 0.000 0.455 208 Y N 0.966 121.145 120.300 -0.202 0.000 2.200 208 Y HA -0.114 4.436 4.550 -0.000 0.000 0.290 208 Y C 2.839 178.607 175.900 -0.220 0.000 1.137 208 Y CA 1.563 59.510 58.100 -0.255 0.000 1.163 208 Y CB -1.721 36.617 38.460 -0.203 0.000 0.988 208 Y HN 0.289 nan 8.280 nan 0.000 0.518 209 T N -0.290 114.280 114.554 0.027 0.000 2.684 209 T HA -0.226 4.123 4.350 -0.000 0.000 0.267 209 T C 1.677 176.340 174.700 -0.062 0.000 1.036 209 T CA 1.727 63.837 62.100 0.017 0.000 1.148 209 T CB -0.686 68.139 68.868 -0.071 0.000 0.863 209 T HN 0.232 nan 8.240 nan 0.000 0.436 210 Y N 1.106 121.392 120.300 -0.024 0.000 2.274 210 Y HA 0.085 4.635 4.550 -0.000 0.000 0.290 210 Y C 1.800 177.614 175.900 -0.143 0.000 1.145 210 Y CA 0.497 58.566 58.100 -0.051 0.000 1.203 210 Y CB -0.438 37.986 38.460 -0.060 0.000 0.984 210 Y HN 0.185 nan 8.280 nan 0.000 0.533 211 L N -0.952 120.176 121.223 -0.158 0.000 2.791 211 L HA 0.300 4.639 4.340 -0.000 0.000 0.239 211 L C 1.417 178.083 176.870 -0.340 0.000 1.203 211 L CA 0.263 54.837 54.840 -0.444 0.000 1.002 211 L CB -0.573 40.779 42.059 -1.178 0.000 1.295 211 L HN 0.294 nan 8.230 nan 0.000 0.504 212 G N 1.463 110.057 108.800 -0.343 0.000 2.361 212 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.294 212 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.294 212 G C 0.235 174.609 174.900 -0.877 0.000 1.004 212 G CA 0.173 44.809 45.100 -0.774 0.000 0.870 212 G HN 0.437 nan 8.290 nan 0.000 0.510 213 I N 0.971 121.170 120.570 -0.618 0.000 2.293 213 I HA 0.303 4.473 4.170 -0.000 0.000 0.299 213 I C 0.354 176.339 176.117 -0.220 0.000 1.153 213 I CA -0.535 60.561 61.300 -0.340 0.000 1.302 213 I CB -0.151 37.565 38.000 -0.472 0.000 1.460 213 I HN 0.082 nan 8.210 nan 0.000 0.552 214 Y N 3.902 124.237 120.300 0.058 0.000 2.699 214 Y HA 0.487 5.037 4.550 -0.000 0.000 0.326 214 Y C 0.788 176.699 175.900 0.017 0.000 1.141 214 Y CA -1.769 56.351 58.100 0.033 0.000 1.246 214 Y CB 0.371 38.858 38.460 0.043 0.000 1.426 214 Y HN 0.319 nan 8.280 nan 0.000 0.559 215 R N 1.242 121.868 120.500 0.209 0.000 2.538 215 R HA 0.305 4.645 4.340 -0.000 0.000 0.282 215 R C -0.030 176.320 176.300 0.084 0.000 1.009 215 R CA 0.807 56.970 56.100 0.105 0.000 1.063 215 R CB -0.232 30.105 30.300 0.062 0.000 0.945 215 R HN 0.911 nan 8.270 nan 0.000 0.414 216 A N 3.333 126.182 122.820 0.048 0.000 2.303 216 A HA -0.260 4.059 4.320 -0.000 0.000 0.286 216 A C -0.675 176.881 177.584 -0.046 0.000 1.429 216 A CA 1.117 53.154 52.037 0.001 0.000 0.738 216 A CB -1.928 17.076 19.000 0.007 0.000 1.149 216 A HN 0.952 nan 8.150 nan 0.000 0.364 217 N N -0.623 118.037 118.700 -0.067 0.000 2.489 217 N HA 0.691 5.431 4.740 -0.000 0.000 0.284 217 N C 0.988 176.267 175.510 -0.386 0.000 1.158 217 N CA -0.912 52.071 53.050 -0.111 0.000 0.965 217 N CB 0.570 39.149 38.487 0.152 0.000 1.195 217 N HN 0.184 nan 8.380 nan 0.000 0.506 218 R N 0.514 120.595 120.500 -0.699 0.000 2.185 218 R HA -0.133 4.207 4.340 -0.000 0.000 0.247 218 R C 0.456 176.308 176.300 -0.747 0.000 1.159 218 R CA 1.346 56.922 56.100 -0.874 0.000 0.988 218 R CB -0.463 29.097 30.300 -1.233 0.000 0.871 218 R HN 0.763 nan 8.270 nan 0.000 0.458 219 W N 0.042 121.239 121.300 -0.171 0.000 3.278 219 W HA 0.162 4.821 4.660 -0.000 0.000 0.308 219 W C 0.061 176.585 176.519 0.008 0.000 1.253 219 W CA -0.377 56.941 57.345 -0.045 0.000 1.759 219 W CB -0.285 29.192 29.460 0.029 0.000 1.093 219 W HN 0.301 nan 8.180 nan 0.000 0.648 220 H N -0.247 118.918 119.070 0.159 0.000 2.741 220 H HA -0.154 4.402 4.556 -0.000 0.000 0.305 220 H C 0.194 175.576 175.328 0.090 0.000 1.169 220 H CA 0.799 56.903 56.048 0.093 0.000 1.144 220 H CB -1.959 27.837 29.762 0.057 0.000 1.397 220 H HN 0.141 nan 8.280 nan 0.000 0.409 221 L N 0.335 121.650 121.223 0.154 0.000 2.349 221 L HA 0.109 4.449 4.340 -0.000 0.000 0.275 221 L C 1.127 177.986 176.870 -0.019 0.000 1.115 221 L CA -0.181 54.679 54.840 0.032 0.000 0.820 221 L CB 1.126 43.129 42.059 -0.092 0.000 1.135 221 L HN 0.339 nan 8.230 nan 0.000 0.445 222 C N 6.114 125.400 119.300 -0.023 0.000 2.651 222 C HA 0.126 4.586 4.460 -0.000 0.000 0.410 222 C C -0.646 174.300 174.990 -0.075 0.000 1.372 222 C CA -1.146 57.867 59.018 -0.008 0.000 1.707 222 C CB -0.092 27.664 27.740 0.026 0.000 2.501 222 C HN 0.597 nan 8.230 nan 0.000 0.598 223 P HA 0.088 nan 4.420 nan 0.000 0.249 223 P C 0.006 177.430 177.300 0.206 0.000 1.241 223 P CA 0.703 63.797 63.100 -0.010 0.000 0.781 223 P CB 0.085 31.825 31.700 0.067 0.000 1.088 224 T N 0.474 115.130 114.554 0.171 0.000 2.881 224 T HA 0.311 4.661 4.350 -0.000 0.000 0.290 224 T C 0.503 175.254 174.700 0.085 0.000 1.000 224 T CA -0.227 61.955 62.100 0.137 0.000 0.978 224 T CB 2.035 70.971 68.868 0.113 0.000 0.997 224 T HN -0.203 nan 8.240 nan 0.000 0.443 225 L N 3.061 124.258 121.223 -0.043 0.000 2.316 225 L HA 0.480 4.820 4.340 -0.000 0.000 0.207 225 L C -0.788 175.826 176.870 -0.425 0.000 1.070 225 L CA 1.011 55.668 54.840 -0.305 0.000 0.820 225 L CB 0.307 41.997 42.059 -0.616 0.000 0.992 225 L HN 0.600 nan 8.230 nan 0.000 0.466 226 Y N -0.778 119.529 120.300 0.011 0.000 2.536 226 Y HA 0.590 5.140 4.550 -0.000 0.000 0.347 226 Y C -0.338 175.698 175.900 0.227 0.000 1.000 226 Y CA -1.219 56.914 58.100 0.055 0.000 1.051 226 Y CB 1.301 39.696 38.460 -0.108 0.000 1.259 226 Y HN -0.147 nan 8.280 nan 0.000 0.468 227 E N 0.783 121.272 120.200 0.482 0.000 2.272 227 E HA 0.516 4.865 4.350 -0.000 0.000 0.269 227 E C -1.561 175.279 176.600 0.399 0.000 0.877 227 E CA -0.534 56.119 56.400 0.422 0.000 0.755 227 E CB 1.852 31.702 29.700 0.250 0.000 1.192 227 E HN 0.517 nan 8.360 nan 0.000 0.422 228 S N 3.725 119.605 115.700 0.299 0.000 2.707 228 S HA 0.460 4.930 4.470 -0.000 0.000 0.312 228 S C -0.947 173.696 174.600 0.072 0.000 1.116 228 S CA -0.796 57.460 58.200 0.093 0.000 1.078 228 S CB 0.702 63.783 63.200 -0.199 0.000 0.997 228 S HN 0.508 nan 8.310 nan 0.000 0.477 229 R N 4.003 124.550 120.500 0.078 0.000 2.294 229 R HA 0.519 4.859 4.340 -0.000 0.000 0.319 229 R C -1.171 175.180 176.300 0.086 0.000 0.984 229 R CA -0.589 55.562 56.100 0.084 0.000 0.861 229 R CB 0.343 30.683 30.300 0.065 0.000 1.104 229 R HN 0.580 nan 8.270 nan 0.000 0.451 230 F N 3.123 123.061 119.950 -0.020 0.000 2.412 230 F HA 0.294 4.821 4.527 -0.000 0.000 0.348 230 F C -0.321 175.471 175.800 -0.012 0.000 1.102 230 F CA 0.229 58.213 58.000 -0.027 0.000 1.196 230 F CB 1.112 40.091 39.000 -0.035 0.000 1.144 230 F HN 0.503 nan 8.300 nan 0.000 0.541 231 Q N 6.781 126.172 119.800 -0.682 0.000 2.357 231 Q HA 0.407 4.747 4.340 -0.000 0.000 0.266 231 Q C -0.962 174.756 176.000 -0.469 0.000 1.021 231 Q CA -0.613 54.955 55.803 -0.391 0.000 0.784 231 Q CB 2.034 30.597 28.738 -0.290 0.000 1.243 231 Q HN 0.639 nan 8.270 nan 0.000 0.465 232 L N 0.425 121.574 121.223 -0.123 0.000 2.439 232 L HA 0.505 4.845 4.340 -0.000 0.000 0.261 232 L C 1.211 178.064 176.870 -0.028 0.000 1.153 232 L CA 0.351 55.197 54.840 0.010 0.000 0.808 232 L CB 0.726 42.857 42.059 0.120 0.000 1.126 232 L HN 1.002 nan 8.230 nan 0.000 0.460 233 G N -0.051 108.750 108.800 0.003 0.000 2.231 233 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.206 233 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.206 233 G C 0.817 175.710 174.900 -0.010 0.000 0.996 233 G CA -0.127 44.974 45.100 0.000 0.000 0.645 233 G HN 1.388 nan 8.290 nan 0.000 0.498 234 G N -0.922 107.861 108.800 -0.028 0.000 2.176 234 G HA2 -0.073 3.886 3.960 -0.000 0.000 0.253 234 G HA3 -0.073 3.886 3.960 -0.000 0.000 0.253 234 G C 0.732 175.614 174.900 -0.031 0.000 0.979 234 G CA 0.984 46.069 45.100 -0.025 0.000 0.641 234 G HN 1.694 nan 8.290 nan 0.000 0.530 235 S N 0.074 115.752 115.700 -0.037 0.000 2.588 235 S HA 0.748 5.218 4.470 -0.000 0.000 0.245 235 S C 0.381 174.953 174.600 -0.046 0.000 1.021 235 S CA 0.796 58.976 58.200 -0.033 0.000 1.006 235 S CB 0.775 63.961 63.200 -0.023 0.000 0.830 235 S HN 1.810 nan 8.310 nan 0.000 0.468 236 A N 1.342 124.121 122.820 -0.068 0.000 2.594 236 A HA 0.586 4.906 4.320 -0.000 0.000 0.296 236 A C -0.755 176.758 177.584 -0.119 0.000 1.061 236 A CA -0.983 51.002 52.037 -0.087 0.000 0.689 236 A CB 0.969 19.909 19.000 -0.100 0.000 1.280 236 A HN 0.292 nan 8.150 nan 0.000 0.406 237 R N 0.923 121.359 120.500 -0.107 0.000 2.537 237 R HA 0.126 4.466 4.340 -0.000 0.000 0.281 237 R C 1.653 177.817 176.300 -0.227 0.000 0.988 237 R CA 0.755 56.782 56.100 -0.122 0.000 1.077 237 R CB 0.434 30.683 30.300 -0.084 0.000 0.932 237 R HN 1.027 nan 8.270 nan 0.000 0.409 238 G N 1.867 110.504 108.800 -0.271 0.000 2.547 238 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.221 238 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.221 238 G C 0.546 175.010 174.900 -0.727 0.000 1.140 238 G CA 0.788 45.533 45.100 -0.592 0.000 0.760 238 G HN 0.523 nan 8.290 nan 0.000 0.583 239 S N -0.991 114.543 115.700 -0.276 0.000 2.482 239 S HA 0.619 5.088 4.470 -0.000 0.000 0.303 239 S C -0.535 174.010 174.600 -0.092 0.000 1.091 239 S CA -0.882 57.241 58.200 -0.128 0.000 1.057 239 S CB 1.482 64.674 63.200 -0.012 0.000 1.031 239 S HN 0.392 nan 8.310 nan 0.000 0.485 240 R N 4.117 124.584 120.500 -0.054 0.000 2.388 240 R HA 0.598 4.937 4.340 -0.000 0.000 0.314 240 R C -1.824 174.501 176.300 0.042 0.000 0.959 240 R CA -0.461 55.632 56.100 -0.012 0.000 0.851 240 R CB 0.885 31.175 30.300 -0.016 0.000 1.168 240 R HN 0.478 nan 8.270 nan 0.000 0.472 241 V N 6.498 126.451 119.914 0.064 0.000 2.347 241 V HA 0.323 4.442 4.120 -0.000 0.000 0.280 241 V C -0.428 175.764 176.094 0.162 0.000 1.021 241 V CA -0.849 61.532 62.300 0.137 0.000 0.847 241 V CB 1.137 33.037 31.823 0.127 0.000 0.990 241 V HN 0.620 nan 8.190 nan 0.000 0.444 242 L N 3.995 125.343 121.223 0.208 0.000 2.317 242 L HA 0.637 4.976 4.340 -0.000 0.000 0.281 242 L C -0.064 176.976 176.870 0.284 0.000 1.024 242 L CA 0.032 54.988 54.840 0.193 0.000 0.810 242 L CB 1.639 43.784 42.059 0.143 0.000 1.240 242 L HN 0.629 nan 8.230 nan 0.000 0.427 243 D N 4.007 124.559 120.400 0.253 0.000 2.422 243 D HA 0.144 4.784 4.640 -0.000 0.000 0.227 243 D C 0.984 177.325 176.300 0.067 0.000 1.190 243 D CA 0.046 54.173 54.000 0.212 0.000 0.905 243 D CB 0.678 41.606 40.800 0.214 0.000 1.034 243 D HN 0.616 nan 8.370 nan 0.000 0.507 244 R N 2.507 123.018 120.500 0.019 0.000 2.117 244 R HA -0.182 4.158 4.340 -0.000 0.000 0.243 244 R C 1.806 178.107 176.300 0.002 0.000 1.143 244 R CA 1.543 57.655 56.100 0.021 0.000 0.968 244 R CB -0.053 30.260 30.300 0.021 0.000 0.863 244 R HN 0.477 nan 8.270 nan 0.000 0.444 245 A N 1.650 124.445 122.820 -0.042 0.000 1.841 245 A HA -0.128 4.192 4.320 -0.000 0.000 0.214 245 A C 1.553 179.144 177.584 0.011 0.000 1.195 245 A CA 1.357 53.383 52.037 -0.019 0.000 0.611 245 A CB -0.290 18.682 19.000 -0.047 0.000 0.835 245 A HN 0.248 nan 8.150 nan 0.000 0.443 246 N N 0.523 119.234 118.700 0.019 0.000 2.398 246 N HA 0.006 4.745 4.740 -0.000 0.000 0.188 246 N C -0.412 175.123 175.510 0.043 0.000 1.122 246 N CA 0.151 53.224 53.050 0.037 0.000 0.866 246 N CB -0.355 38.162 38.487 0.050 0.000 0.970 246 N HN 0.412 nan 8.380 nan 0.000 0.462 247 N N 0.463 119.190 118.700 0.044 0.000 2.688 247 N HA -0.182 4.558 4.740 -0.000 0.000 0.258 247 N C -1.190 174.353 175.510 0.054 0.000 1.016 247 N CA 0.491 53.570 53.050 0.049 0.000 0.747 247 N CB -0.792 37.719 38.487 0.039 0.000 0.895 247 N HN 0.073 nan 8.380 nan 0.000 0.543 248 V N 0.200 120.156 119.914 0.070 0.000 2.808 248 V HA 0.297 4.416 4.120 -0.000 0.000 0.308 248 V C -0.025 176.121 176.094 0.087 0.000 1.099 248 V CA -0.823 61.519 62.300 0.070 0.000 0.920 248 V CB 2.314 34.176 31.823 0.065 0.000 1.014 248 V HN 0.337 nan 8.190 nan 0.000 0.425 249 E N 4.614 124.855 120.200 0.069 0.000 2.371 249 E HA 0.547 4.897 4.350 -0.000 0.000 0.257 249 E C -1.099 175.540 176.600 0.064 0.000 1.134 249 E CA -0.308 56.134 56.400 0.069 0.000 0.919 249 E CB 1.129 30.857 29.700 0.046 0.000 1.025 249 E HN 0.664 nan 8.360 nan 0.000 0.438 250 L N 0.000 121.258 121.223 0.059 0.000 2.949 250 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 250 L CA 0.000 54.864 54.840 0.040 0.000 0.813 250 L CB 0.000 42.080 42.059 0.035 0.000 0.961 250 L HN 0.000 nan 8.230 nan 0.000 0.502