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 4np1_1_A DATA FIRST_RESID 1 DATA SEQUENCE KcTKNALAQT GFNKDKYFNG DVWYVTDYLD LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYHY DPKTQDTFYD VSELQEESPG KYTANFKKVE KNGNVKVDVT DATA SEQUENCE SGNYYTFTVM YADDSSALIH TcLHKGNKDL GDLYAVLNRN KDTNAGDKVK DATA SEQUENCE GAVTAASLKF SDFISTKDNK cEYDNVSLKS LLTK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.611 176.600 0.019 0.000 0.988 1 K CA 0.000 56.299 56.287 0.019 0.000 0.838 1 K CB 0.000 32.520 32.500 0.034 0.000 1.064 2 c N 0.274 118.899 118.600 0.042 0.000 2.630 2 c HA 0.674 5.244 4.570 0.000 0.000 0.346 2 c C 0.235 174.371 174.090 0.077 0.000 1.245 2 c CA -0.285 56.082 56.329 0.063 0.000 1.804 2 c CB 1.915 44.469 42.510 0.073 0.000 2.279 2 c HN 0.689 nan 8.230 nan 0.000 0.498 3 T N 0.965 115.566 114.554 0.078 0.000 2.922 3 T HA 0.299 4.649 4.350 0.000 0.000 0.285 3 T C 0.315 174.997 174.700 -0.030 0.000 1.005 3 T CA -0.026 62.065 62.100 -0.015 0.000 1.061 3 T CB 0.885 69.676 68.868 -0.129 0.000 1.007 3 T HN 0.626 nan 8.240 nan 0.000 0.502 4 K N 0.807 121.188 120.400 -0.031 0.000 2.553 4 K HA 0.288 4.609 4.320 0.000 0.000 0.205 4 K C 1.105 177.686 176.600 -0.031 0.000 1.168 4 K CA -0.010 56.275 56.287 -0.005 0.000 1.043 4 K CB 0.365 32.888 32.500 0.038 0.000 0.967 4 K HN 0.353 nan 8.250 nan 0.000 0.585 5 N N 0.554 119.222 118.700 -0.054 0.000 2.282 5 N HA 0.157 4.897 4.740 0.000 0.000 0.185 5 N C -0.209 175.272 175.510 -0.048 0.000 1.099 5 N CA -0.068 52.960 53.050 -0.037 0.000 0.878 5 N CB 0.531 39.008 38.487 -0.017 0.000 0.993 5 N HN 0.116 nan 8.380 nan 0.000 0.481 6 A N 1.392 124.149 122.820 -0.106 0.000 2.592 6 A HA -0.063 4.257 4.320 0.000 0.000 0.250 6 A C -0.064 177.506 177.584 -0.025 0.000 1.017 6 A CA 0.622 52.612 52.037 -0.078 0.000 0.794 6 A CB -0.299 18.581 19.000 -0.199 0.000 0.917 6 A HN 0.288 nan 8.150 nan 0.000 0.515 7 L N 2.737 123.964 121.223 0.006 0.000 2.275 7 L HA 0.467 4.807 4.340 0.000 0.000 0.288 7 L C 0.991 177.861 176.870 0.000 0.000 1.046 7 L CA -0.446 54.394 54.840 -0.000 0.000 0.805 7 L CB 1.241 43.306 42.059 0.012 0.000 1.193 7 L HN 0.867 nan 8.230 nan 0.000 0.426 8 A N 3.749 126.544 122.820 -0.041 0.000 2.466 8 A HA 0.088 4.408 4.320 0.000 0.000 0.238 8 A C 0.152 177.721 177.584 -0.025 0.000 1.074 8 A CA -0.106 51.880 52.037 -0.085 0.000 0.774 8 A CB 0.278 19.189 19.000 -0.148 0.000 1.015 8 A HN 0.788 nan 8.150 nan 0.000 0.498 9 Q N 0.521 120.307 119.800 -0.024 0.000 2.311 9 Q HA 0.145 4.485 4.340 0.000 0.000 0.272 9 Q C 0.090 176.152 176.000 0.103 0.000 1.012 9 Q CA 0.274 56.119 55.803 0.070 0.000 0.891 9 Q CB 0.411 29.209 28.738 0.101 0.000 1.201 9 Q HN 0.742 nan 8.270 nan 0.000 0.391 10 T N 2.859 117.469 114.554 0.093 0.000 2.779 10 T HA 0.366 4.716 4.350 0.000 0.000 0.296 10 T C 0.615 175.375 174.700 0.100 0.000 0.938 10 T CA 0.934 63.085 62.100 0.086 0.000 1.119 10 T CB -0.239 68.667 68.868 0.065 0.000 0.891 10 T HN 0.932 nan 8.240 nan 0.000 0.526 11 G N 4.622 113.487 108.800 0.108 0.000 2.248 11 G HA2 -0.223 3.737 3.960 0.000 0.000 0.263 11 G HA3 -0.223 3.737 3.960 0.000 0.000 0.263 11 G C -0.161 174.807 174.900 0.113 0.000 1.082 11 G CA -0.005 45.150 45.100 0.091 0.000 0.863 11 G HN 0.928 nan 8.290 nan 0.000 0.495 12 F N 1.193 121.154 119.950 0.018 0.000 2.484 12 F HA 0.445 4.972 4.527 0.000 0.000 0.360 12 F C 0.430 176.268 175.800 0.063 0.000 1.101 12 F CA -0.885 57.125 58.000 0.017 0.000 1.251 12 F CB 0.686 39.693 39.000 0.010 0.000 1.132 12 F HN 0.188 nan 8.300 nan 0.000 0.570 13 N N 5.604 123.909 118.700 -0.659 0.000 2.500 13 N HA 0.113 4.853 4.740 0.000 0.000 0.236 13 N C 0.503 175.576 175.510 -0.728 0.000 1.022 13 N CA -0.482 52.262 53.050 -0.510 0.000 0.935 13 N CB 0.752 39.110 38.487 -0.214 0.000 1.147 13 N HN 0.747 nan 8.380 nan 0.000 0.512 14 K N 2.448 122.551 120.400 -0.496 0.000 1.991 14 K HA -0.178 4.142 4.320 0.000 0.000 0.212 14 K C 0.816 177.523 176.600 0.178 0.000 1.049 14 K CA 2.227 58.513 56.287 -0.001 0.000 0.932 14 K CB 0.001 32.659 32.500 0.263 0.000 0.717 14 K HN 0.580 nan 8.250 nan 0.000 0.441 15 D N 0.284 120.737 120.400 0.090 0.000 2.170 15 D HA -0.222 4.418 4.640 0.000 0.000 0.193 15 D C 1.663 178.015 176.300 0.087 0.000 1.004 15 D CA 1.565 55.622 54.000 0.095 0.000 0.860 15 D CB -0.021 40.804 40.800 0.041 0.000 0.931 15 D HN 0.109 nan 8.370 nan 0.000 0.448 16 K N -1.016 119.411 120.400 0.044 0.000 2.031 16 K HA -0.072 4.248 4.320 0.000 0.000 0.205 16 K C 1.951 178.615 176.600 0.107 0.000 1.049 16 K CA 0.608 56.924 56.287 0.047 0.000 0.939 16 K CB -0.235 32.283 32.500 0.029 0.000 0.717 16 K HN 0.172 nan 8.250 nan 0.000 0.438 17 Y N -0.173 120.145 120.300 0.031 0.000 2.114 17 Y HA -0.108 4.442 4.550 0.000 0.000 0.284 17 Y C 0.536 176.442 175.900 0.010 0.000 1.143 17 Y CA 1.430 59.594 58.100 0.107 0.000 1.135 17 Y CB 0.066 38.564 38.460 0.062 0.000 0.980 17 Y HN -0.086 nan 8.280 nan 0.000 0.499 18 F N 2.022 122.163 119.950 0.319 0.000 2.783 18 F HA 0.104 4.631 4.527 0.000 0.000 0.338 18 F C 0.946 176.785 175.800 0.065 0.000 1.178 18 F CA -0.299 57.814 58.000 0.189 0.000 1.343 18 F CB -0.773 38.352 39.000 0.209 0.000 1.496 18 F HN 0.264 nan 8.300 nan 0.000 0.583 19 N N -0.143 118.603 118.700 0.077 0.000 2.336 19 N HA 0.105 4.845 4.740 0.000 0.000 0.189 19 N C 1.519 177.021 175.510 -0.014 0.000 1.113 19 N CA 0.704 53.765 53.050 0.018 0.000 0.858 19 N CB 0.111 38.565 38.487 -0.056 0.000 0.970 19 N HN 0.384 nan 8.380 nan 0.000 0.471 20 G N -0.362 108.435 108.800 -0.005 0.000 2.141 20 G HA2 -0.274 3.687 3.960 0.000 0.000 0.242 20 G HA3 -0.274 3.687 3.960 0.000 0.000 0.242 20 G C -0.531 174.308 174.900 -0.101 0.000 0.982 20 G CA 0.283 45.372 45.100 -0.018 0.000 0.662 20 G HN 0.544 nan 8.290 nan 0.000 0.527 21 D N -1.200 119.080 120.400 -0.201 0.000 2.466 21 D HA 0.611 5.251 4.640 0.000 0.000 0.262 21 D C 0.524 176.597 176.300 -0.379 0.000 1.177 21 D CA -0.248 53.571 54.000 -0.302 0.000 1.035 21 D CB 1.498 42.051 40.800 -0.412 0.000 1.105 21 D HN 0.102 nan 8.370 nan 0.000 0.551 22 V N 1.302 120.955 119.914 -0.435 0.000 2.481 22 V HA 0.345 4.465 4.120 0.000 0.000 0.286 22 V C -0.769 174.948 176.094 -0.628 0.000 1.042 22 V CA -0.442 61.567 62.300 -0.485 0.000 0.928 22 V CB 1.067 32.567 31.823 -0.538 0.000 0.986 22 V HN 0.489 nan 8.190 nan 0.000 0.462 23 W N 3.507 124.522 121.300 -0.476 0.000 2.573 23 W HA 0.630 5.290 4.660 0.000 0.000 0.326 23 W C -0.768 175.473 176.519 -0.463 0.000 1.049 23 W CA -0.521 56.607 57.345 -0.363 0.000 1.220 23 W CB 1.433 30.741 29.460 -0.252 0.000 1.373 23 W HN 0.453 nan 8.180 nan 0.000 0.507 24 Y N 1.534 121.911 120.300 0.129 0.000 2.420 24 Y HA 0.512 5.062 4.550 0.000 0.000 0.334 24 Y C 0.185 176.149 175.900 0.108 0.000 1.094 24 Y CA -1.183 56.912 58.100 -0.008 0.000 1.126 24 Y CB 1.049 39.398 38.460 -0.184 0.000 1.217 24 Y HN -0.058 nan 8.280 nan 0.000 0.462 25 V N 2.406 122.484 119.914 0.274 0.000 2.385 25 V HA 0.100 4.220 4.120 0.000 0.000 0.269 25 V C 0.705 176.972 176.094 0.288 0.000 1.043 25 V CA 0.132 62.575 62.300 0.239 0.000 0.906 25 V CB 0.840 32.765 31.823 0.171 0.000 0.995 25 V HN 1.078 nan 8.190 nan 0.000 0.467 26 T N 0.338 115.056 114.554 0.273 0.000 3.037 26 T HA 0.214 4.564 4.350 0.000 0.000 0.252 26 T C 0.158 175.009 174.700 0.252 0.000 1.073 26 T CA 0.160 62.406 62.100 0.244 0.000 1.091 26 T CB 0.165 69.156 68.868 0.204 0.000 0.935 26 T HN 0.622 nan 8.240 nan 0.000 0.488 27 D N -0.074 120.504 120.400 0.296 0.000 2.736 27 D HA 0.566 5.206 4.640 0.000 0.000 0.223 27 D C -1.498 175.049 176.300 0.412 0.000 1.231 27 D CA -0.834 53.317 54.000 0.252 0.000 0.818 27 D CB 1.531 42.424 40.800 0.156 0.000 1.587 27 D HN 0.462 nan 8.370 nan 0.000 0.463 28 Y N -0.441 119.978 120.300 0.199 0.000 2.655 28 Y HA 0.803 5.354 4.550 0.000 0.000 0.336 28 Y C -2.166 173.516 175.900 -0.363 0.000 1.154 28 Y CA -1.532 56.590 58.100 0.036 0.000 1.055 28 Y CB 1.118 39.584 38.460 0.010 0.000 1.295 28 Y HN 0.375 nan 8.280 nan 0.000 0.465 29 L N 2.912 123.893 121.223 -0.404 0.000 2.457 29 L HA 0.484 4.824 4.340 0.000 0.000 0.266 29 L C -1.674 175.147 176.870 -0.082 0.000 0.979 29 L CA -0.345 54.182 54.840 -0.521 0.000 0.857 29 L CB 1.354 42.804 42.059 -1.015 0.000 1.213 29 L HN 0.813 nan 8.230 nan 0.000 0.418 30 D N 4.084 124.490 120.400 0.010 0.000 2.359 30 D HA 0.224 4.864 4.640 0.000 0.000 0.230 30 D C 0.864 177.160 176.300 -0.006 0.000 1.118 30 D CA -0.214 53.805 54.000 0.031 0.000 0.844 30 D CB 1.437 42.282 40.800 0.075 0.000 1.059 30 D HN 0.540 nan 8.370 nan 0.000 0.493 31 L N 3.061 124.286 121.223 0.003 0.000 2.217 31 L HA 0.023 4.363 4.340 0.000 0.000 0.211 31 L C 1.232 178.098 176.870 -0.007 0.000 1.107 31 L CA 1.057 55.906 54.840 0.014 0.000 0.783 31 L CB -0.105 41.985 42.059 0.052 0.000 0.919 31 L HN 0.411 nan 8.230 nan 0.000 0.442 32 E N 0.495 120.681 120.200 -0.023 0.000 2.969 32 E HA 0.193 4.543 4.350 0.000 0.000 0.213 32 E C -2.292 174.283 176.600 -0.040 0.000 1.107 32 E CA -1.947 54.434 56.400 -0.032 0.000 1.007 32 E CB 0.501 30.177 29.700 -0.041 0.000 1.326 32 E HN 0.050 nan 8.360 nan 0.000 0.432 33 P HA 0.055 nan 4.420 nan 0.000 0.271 33 P C -0.201 177.070 177.300 -0.048 0.000 1.216 33 P CA -0.169 62.908 63.100 -0.038 0.000 0.771 33 P CB 1.098 32.783 31.700 -0.026 0.000 0.864 34 D N 0.949 121.310 120.400 -0.066 0.000 2.362 34 D HA -0.056 4.584 4.640 0.000 0.000 0.238 34 D C 1.255 177.522 176.300 -0.056 0.000 1.212 34 D CA 0.299 54.257 54.000 -0.070 0.000 0.902 34 D CB 0.586 41.327 40.800 -0.098 0.000 1.180 34 D HN 0.309 nan 8.370 nan 0.000 0.445 35 D N 0.010 120.379 120.400 -0.052 0.000 2.149 35 D HA -0.057 4.583 4.640 0.000 0.000 0.201 35 D C 0.207 176.480 176.300 -0.044 0.000 0.972 35 D CA 0.742 54.718 54.000 -0.041 0.000 0.835 35 D CB 0.198 40.976 40.800 -0.036 0.000 0.966 35 D HN 0.075 nan 8.370 nan 0.000 0.476 36 V N 4.196 124.077 119.914 -0.055 0.000 2.406 36 V HA 0.193 4.313 4.120 0.000 0.000 0.272 36 V C -2.007 174.045 176.094 -0.069 0.000 1.043 36 V CA -1.457 60.809 62.300 -0.056 0.000 0.915 36 V CB 1.205 32.993 31.823 -0.058 0.000 0.988 36 V HN 0.003 nan 8.190 nan 0.000 0.466 37 P HA 0.361 nan 4.420 nan 0.000 0.275 37 P C -1.011 176.248 177.300 -0.070 0.000 1.227 37 P CA -0.548 62.519 63.100 -0.055 0.000 0.781 37 P CB 0.643 32.325 31.700 -0.031 0.000 0.906 38 K N 1.636 121.980 120.400 -0.094 0.000 2.731 38 K HA 0.295 4.615 4.320 0.000 0.000 0.257 38 K C -0.194 176.374 176.600 -0.053 0.000 1.032 38 K CA -0.939 55.282 56.287 -0.110 0.000 0.983 38 K CB 1.254 33.596 32.500 -0.263 0.000 1.248 38 K HN 0.390 nan 8.250 nan 0.000 0.484 39 R N 3.135 123.670 120.500 0.057 0.000 2.402 39 R HA 0.078 4.418 4.340 0.000 0.000 0.331 39 R C -1.232 175.223 176.300 0.258 0.000 1.040 39 R CA 0.078 56.260 56.100 0.136 0.000 0.980 39 R CB 0.019 30.380 30.300 0.102 0.000 0.967 39 R HN 0.452 nan 8.270 nan 0.000 0.440 40 Y N 2.593 122.886 120.300 -0.012 0.000 2.488 40 Y HA 0.427 4.977 4.550 0.000 0.000 0.325 40 Y C 0.081 175.951 175.900 -0.049 0.000 1.204 40 Y CA -1.794 56.257 58.100 -0.082 0.000 1.229 40 Y CB 1.717 40.085 38.460 -0.153 0.000 1.274 40 Y HN 0.654 nan 8.280 nan 0.000 0.493 41 c N 1.532 120.083 118.600 -0.082 0.000 2.563 41 c HA 0.961 5.531 4.570 0.000 0.000 0.314 41 c C -0.402 173.573 174.090 -0.191 0.000 1.199 41 c CA -0.892 55.410 56.329 -0.045 0.000 1.564 41 c CB 0.638 43.133 42.510 -0.024 0.000 2.173 41 c HN 0.849 nan 8.230 nan 0.000 0.485 42 A N 1.479 124.287 122.820 -0.020 0.000 2.574 42 A HA 1.015 5.335 4.320 0.000 0.000 0.297 42 A C -1.087 176.602 177.584 0.174 0.000 1.062 42 A CA 0.007 51.961 52.037 -0.140 0.000 0.686 42 A CB 1.354 20.060 19.000 -0.489 0.000 1.285 42 A HN 1.899 nan 8.150 nan 0.000 0.403 43 A N 0.273 123.173 122.820 0.132 0.000 2.609 43 A HA 0.927 5.247 4.320 0.000 0.000 0.291 43 A C -1.314 176.248 177.584 -0.037 0.000 1.096 43 A CA -0.122 51.940 52.037 0.042 0.000 0.684 43 A CB 1.190 20.201 19.000 0.019 0.000 1.282 43 A HN 2.376 nan 8.150 nan 0.000 0.412 44 L N -2.569 118.605 121.223 -0.081 0.000 2.540 44 L HA 1.014 5.354 4.340 0.000 0.000 0.256 44 L C -0.517 176.332 176.870 -0.035 0.000 1.001 44 L CA -0.654 54.166 54.840 -0.034 0.000 0.843 44 L CB 1.935 43.967 42.059 -0.044 0.000 1.436 44 L HN 1.522 nan 8.230 nan 0.000 0.410 45 A N 1.234 124.054 122.820 -0.001 0.000 2.357 45 A HA 0.955 5.275 4.320 0.000 0.000 0.295 45 A C -0.476 177.143 177.584 0.057 0.000 1.121 45 A CA 0.045 52.068 52.037 -0.023 0.000 0.742 45 A CB 1.150 20.124 19.000 -0.043 0.000 1.181 45 A HN 1.387 nan 8.150 nan 0.000 0.454 46 A N 1.922 124.780 122.820 0.063 0.000 2.304 46 A HA 0.941 5.261 4.320 0.000 0.000 0.323 46 A C 0.401 178.129 177.584 0.239 0.000 1.195 46 A CA 0.166 52.314 52.037 0.184 0.000 0.826 46 A CB 1.019 20.059 19.000 0.068 0.000 1.184 46 A HN 2.135 nan 8.150 nan 0.000 0.496 47 G N -0.389 108.627 108.800 0.360 0.000 2.634 47 G HA2 0.574 4.534 3.960 0.000 0.000 0.309 47 G HA3 0.574 4.534 3.960 0.000 0.000 0.309 47 G C -1.075 173.952 174.900 0.213 0.000 1.299 47 G CA -0.170 45.096 45.100 0.277 0.000 0.798 47 G HN 0.767 nan 8.290 nan 0.000 0.490 48 T N -0.253 114.375 114.554 0.123 0.000 2.841 48 T HA 0.755 5.105 4.350 0.000 0.000 0.283 48 T C -0.664 174.065 174.700 0.047 0.000 1.000 48 T CA 0.414 62.550 62.100 0.061 0.000 0.977 48 T CB 1.273 70.168 68.868 0.045 0.000 0.979 48 T HN 1.649 nan 8.240 nan 0.000 0.446 49 A N 1.914 124.755 122.820 0.035 0.000 2.513 49 A HA 0.621 4.941 4.320 0.000 0.000 0.296 49 A C 0.560 178.158 177.584 0.023 0.000 1.052 49 A CA -0.235 51.820 52.037 0.030 0.000 0.714 49 A CB 0.690 19.712 19.000 0.037 0.000 1.279 49 A HN 1.262 nan 8.150 nan 0.000 0.397 50 S N 0.523 116.233 115.700 0.018 0.000 2.981 50 S HA -0.145 4.325 4.470 0.000 0.000 0.274 50 S C 1.780 176.386 174.600 0.010 0.000 1.297 50 S CA 2.210 60.418 58.200 0.014 0.000 1.266 50 S CB -1.602 61.608 63.200 0.016 0.000 1.542 50 S HN 2.923 nan 8.310 nan 0.000 0.674 51 G N 0.569 109.374 108.800 0.009 0.000 2.168 51 G HA2 -0.195 3.765 3.960 0.000 0.000 0.197 51 G HA3 -0.195 3.765 3.960 0.000 0.000 0.197 51 G C -0.363 174.536 174.900 -0.002 0.000 0.997 51 G CA 0.263 45.365 45.100 0.004 0.000 0.658 51 G HN 1.092 nan 8.290 nan 0.000 0.513 52 K N -0.057 120.342 120.400 -0.001 0.000 2.395 52 K HA 0.830 5.150 4.320 0.000 0.000 0.247 52 K C -0.304 176.281 176.600 -0.025 0.000 0.973 52 K CA -1.259 55.022 56.287 -0.010 0.000 0.828 52 K CB 2.047 34.550 32.500 0.006 0.000 1.272 52 K HN 0.082 nan 8.250 nan 0.000 0.439 53 L N 2.163 123.345 121.223 -0.068 0.000 2.331 53 L HA 0.304 4.644 4.340 0.000 0.000 0.278 53 L C -0.050 176.821 176.870 0.002 0.000 1.106 53 L CA -0.268 54.489 54.840 -0.137 0.000 0.824 53 L CB 0.454 42.298 42.059 -0.359 0.000 1.142 53 L HN 0.492 nan 8.230 nan 0.000 0.443 54 K N 3.292 123.743 120.400 0.085 0.000 2.385 54 K HA 0.571 4.891 4.320 0.000 0.000 0.248 54 K C -1.152 175.588 176.600 0.232 0.000 0.955 54 K CA -0.784 55.589 56.287 0.144 0.000 0.816 54 K CB 2.967 35.535 32.500 0.114 0.000 1.250 54 K HN 0.474 nan 8.250 nan 0.000 0.434 55 E N 0.599 120.942 120.200 0.239 0.000 2.292 55 E HA 0.571 4.921 4.350 0.000 0.000 0.272 55 E C -1.858 174.875 176.600 0.222 0.000 0.881 55 E CA -0.695 55.857 56.400 0.254 0.000 0.754 55 E CB 1.922 31.808 29.700 0.311 0.000 1.201 55 E HN 0.668 nan 8.360 nan 0.000 0.425 56 A N 4.983 127.909 122.820 0.177 0.000 2.330 56 A HA 0.595 4.915 4.320 0.000 0.000 0.313 56 A C -1.421 176.257 177.584 0.156 0.000 1.124 56 A CA -0.723 51.422 52.037 0.181 0.000 0.774 56 A CB 0.877 19.969 19.000 0.154 0.000 1.198 56 A HN 0.569 nan 8.150 nan 0.000 0.465 57 L N 1.682 123.011 121.223 0.176 0.000 2.334 57 L HA 0.625 4.966 4.340 0.000 0.000 0.270 57 L C -0.978 175.968 176.870 0.126 0.000 1.018 57 L CA -0.362 54.538 54.840 0.099 0.000 0.811 57 L CB 1.635 43.733 42.059 0.064 0.000 1.271 57 L HN 0.830 nan 8.230 nan 0.000 0.443 58 Y N 1.165 121.357 120.300 -0.180 0.000 2.479 58 Y HA 0.487 5.037 4.550 0.000 0.000 0.338 58 Y C -1.335 174.256 175.900 -0.516 0.000 1.055 58 Y CA -0.682 57.203 58.100 -0.359 0.000 1.023 58 Y CB 1.421 39.720 38.460 -0.269 0.000 1.287 58 Y HN 0.649 nan 8.280 nan 0.000 0.447 59 H N 4.598 122.798 119.070 -1.450 0.000 2.679 59 H HA 0.472 5.028 4.556 0.000 0.000 0.360 59 H C -2.005 172.402 175.328 -1.536 0.000 1.105 59 H CA -0.741 54.444 56.048 -1.439 0.000 1.196 59 H CB 1.930 30.517 29.762 -1.957 0.000 1.636 59 H HN 0.631 nan 8.280 nan 0.000 0.531 60 Y N 1.674 121.242 120.300 -1.220 0.000 2.457 60 Y HA 0.317 4.867 4.550 0.000 0.000 0.343 60 Y C -1.594 173.818 175.900 -0.814 0.000 0.994 60 Y CA -0.961 56.592 58.100 -0.912 0.000 1.031 60 Y CB 1.822 39.892 38.460 -0.650 0.000 1.246 60 Y HN 0.625 nan 8.280 nan 0.000 0.449 61 D N 7.883 127.658 120.400 -1.041 0.000 2.441 61 D HA 0.328 4.968 4.640 0.000 0.000 0.231 61 D C -2.269 173.477 176.300 -0.924 0.000 1.073 61 D CA -2.343 51.247 54.000 -0.684 0.000 0.850 61 D CB 2.433 43.120 40.800 -0.188 0.000 1.062 61 D HN 0.335 nan 8.370 nan 0.000 0.524 62 P HA -0.148 nan 4.420 nan 0.000 0.215 62 P C 1.450 178.584 177.300 -0.277 0.000 1.157 62 P CA 0.890 63.664 63.100 -0.544 0.000 0.868 62 P CB 0.404 32.029 31.700 -0.126 0.000 0.788 63 K N -0.592 119.712 120.400 -0.159 0.000 2.074 63 K HA -0.152 4.168 4.320 0.000 0.000 0.209 63 K C 1.940 178.489 176.600 -0.084 0.000 1.048 63 K CA 2.349 58.588 56.287 -0.081 0.000 0.926 63 K CB -0.885 31.591 32.500 -0.038 0.000 0.713 63 K HN 0.281 nan 8.250 nan 0.000 0.444 64 T N -2.883 111.601 114.554 -0.116 0.000 3.040 64 T HA 0.061 4.412 4.350 0.000 0.000 0.250 64 T C 0.840 175.473 174.700 -0.111 0.000 1.058 64 T CA 0.154 62.204 62.100 -0.085 0.000 0.988 64 T CB 0.294 69.132 68.868 -0.050 0.000 0.993 64 T HN 0.281 nan 8.240 nan 0.000 0.519 65 Q N 0.247 119.908 119.800 -0.233 0.000 2.348 65 Q HA -0.208 4.132 4.340 0.000 0.000 0.221 65 Q C -0.490 175.450 176.000 -0.101 0.000 0.735 65 Q CA 1.117 56.811 55.803 -0.182 0.000 1.351 65 Q CB -1.608 27.138 28.738 0.015 0.000 1.640 65 Q HN 0.787 nan 8.270 nan 0.000 0.667 66 D N 0.376 120.687 120.400 -0.148 0.000 2.443 66 D HA 0.150 4.790 4.640 0.000 0.000 0.239 66 D C -0.575 175.676 176.300 -0.081 0.000 1.136 66 D CA 0.962 54.930 54.000 -0.054 0.000 0.879 66 D CB 0.740 41.529 40.800 -0.018 0.000 1.195 66 D HN 0.054 nan 8.370 nan 0.000 0.443 67 T N 3.385 117.944 114.554 0.008 0.000 2.916 67 T HA 0.587 4.937 4.350 0.000 0.000 0.298 67 T C -0.796 173.903 174.700 -0.001 0.000 1.031 67 T CA -0.752 61.275 62.100 -0.120 0.000 0.993 67 T CB 0.658 69.502 68.868 -0.039 0.000 1.045 67 T HN 0.361 nan 8.240 nan 0.000 0.454 68 F N 0.173 119.890 119.950 -0.389 0.000 2.591 68 F HA 0.839 5.366 4.527 0.000 0.000 0.309 68 F C -1.911 173.693 175.800 -0.327 0.000 1.098 68 F CA -1.582 56.286 58.000 -0.220 0.000 0.937 68 F CB 1.018 39.931 39.000 -0.146 0.000 1.250 68 F HN 0.458 nan 8.300 nan 0.000 0.447 69 Y N 0.579 120.997 120.300 0.198 0.000 2.549 69 Y HA 0.646 5.196 4.550 0.000 0.000 0.339 69 Y C -0.439 175.590 175.900 0.216 0.000 1.053 69 Y CA -0.788 57.410 58.100 0.164 0.000 1.105 69 Y CB 1.779 40.337 38.460 0.162 0.000 1.258 69 Y HN 0.610 nan 8.280 nan 0.000 0.478 70 D N 0.306 120.925 120.400 0.365 0.000 2.661 70 D HA 0.602 5.242 4.640 0.000 0.000 0.228 70 D C -1.631 174.854 176.300 0.308 0.000 1.210 70 D CA -0.364 53.834 54.000 0.330 0.000 0.826 70 D CB 3.113 44.082 40.800 0.280 0.000 1.542 70 D HN 0.221 nan 8.370 nan 0.000 0.447 71 V N 1.168 121.266 119.914 0.307 0.000 2.668 71 V HA 0.450 4.570 4.120 0.000 0.000 0.304 71 V C -0.653 175.608 176.094 0.279 0.000 1.071 71 V CA -0.533 61.922 62.300 0.257 0.000 0.894 71 V CB 1.939 33.875 31.823 0.188 0.000 1.008 71 V HN 0.690 nan 8.190 nan 0.000 0.425 72 S N 2.802 118.667 115.700 0.275 0.000 2.570 72 S HA 0.662 5.132 4.470 0.000 0.000 0.286 72 S C -0.897 173.808 174.600 0.176 0.000 1.099 72 S CA -0.949 57.397 58.200 0.244 0.000 0.913 72 S CB 2.565 65.936 63.200 0.285 0.000 1.085 72 S HN 0.690 nan 8.310 nan 0.000 0.480 73 E N 1.392 121.669 120.200 0.127 0.000 2.146 73 E HA 0.374 4.724 4.350 0.000 0.000 0.282 73 E C -0.987 175.667 176.600 0.090 0.000 0.989 73 E CA -0.403 56.052 56.400 0.092 0.000 0.799 73 E CB 0.688 30.425 29.700 0.062 0.000 1.088 73 E HN 0.506 nan 8.360 nan 0.000 0.397 74 L N 3.351 124.632 121.223 0.097 0.000 2.350 74 L HA 0.300 4.640 4.340 0.000 0.000 0.275 74 L C 0.231 177.156 176.870 0.091 0.000 1.099 74 L CA -0.244 54.667 54.840 0.118 0.000 0.808 74 L CB 1.047 43.198 42.059 0.152 0.000 1.149 74 L HN 0.449 nan 8.230 nan 0.000 0.442 75 Q N 2.824 122.693 119.800 0.116 0.000 2.325 75 Q HA 0.219 4.559 4.340 0.000 0.000 0.270 75 Q C -0.888 175.179 176.000 0.112 0.000 1.020 75 Q CA -0.647 55.201 55.803 0.076 0.000 0.785 75 Q CB 1.846 30.593 28.738 0.015 0.000 1.259 75 Q HN 0.584 nan 8.270 nan 0.000 0.452 76 E N 3.080 123.339 120.200 0.098 0.000 2.129 76 E HA -0.002 4.348 4.350 0.000 0.000 0.283 76 E C -0.182 176.319 176.600 -0.165 0.000 1.080 76 E CA 0.015 56.384 56.400 -0.052 0.000 0.867 76 E CB 0.792 30.515 29.700 0.038 0.000 1.056 76 E HN 0.612 nan 8.360 nan 0.000 0.404 77 E N 1.933 121.972 120.200 -0.268 0.000 2.435 77 E HA 0.053 4.403 4.350 0.000 0.000 0.195 77 E C -0.509 175.972 176.600 -0.198 0.000 1.029 77 E CA 0.223 56.508 56.400 -0.192 0.000 0.865 77 E CB 0.537 30.133 29.700 -0.175 0.000 0.833 77 E HN 0.350 nan 8.360 nan 0.000 0.510 78 S N -1.178 114.350 115.700 -0.287 0.000 2.751 78 S HA 0.190 4.660 4.470 0.000 0.000 0.289 78 S C -3.010 171.399 174.600 -0.317 0.000 0.965 78 S CA -1.342 56.728 58.200 -0.217 0.000 0.855 78 S CB 0.335 63.432 63.200 -0.171 0.000 1.068 78 S HN -0.250 nan 8.310 nan 0.000 0.462 79 P HA 0.332 nan 4.420 nan 0.000 0.260 79 P C 1.085 178.294 177.300 -0.152 0.000 1.185 79 P CA 1.891 64.984 63.100 -0.012 0.000 0.763 79 P CB 0.060 31.854 31.700 0.155 0.000 0.776 80 G N 2.706 111.295 108.800 -0.351 0.000 2.234 80 G HA2 -0.216 3.744 3.960 0.000 0.000 0.235 80 G HA3 -0.216 3.744 3.960 0.000 0.000 0.235 80 G C 0.039 174.562 174.900 -0.628 0.000 0.997 80 G CA -0.312 44.379 45.100 -0.681 0.000 0.623 80 G HN 0.527 nan 8.290 nan 0.000 0.514 81 K N 0.401 120.304 120.400 -0.829 0.000 2.339 81 K HA 0.640 4.960 4.320 0.000 0.000 0.264 81 K C -1.249 174.745 176.600 -1.009 0.000 0.986 81 K CA -0.453 55.425 56.287 -0.681 0.000 0.866 81 K CB 1.314 33.583 32.500 -0.384 0.000 1.103 81 K HN 0.268 nan 8.250 nan 0.000 0.441 82 Y N -0.342 119.624 120.300 -0.556 0.000 2.576 82 Y HA 0.341 4.891 4.550 0.000 0.000 0.346 82 Y C 0.233 175.977 175.900 -0.260 0.000 1.018 82 Y CA -0.905 56.919 58.100 -0.461 0.000 1.050 82 Y CB 2.467 40.551 38.460 -0.625 0.000 1.280 82 Y HN 0.292 nan 8.280 nan 0.000 0.474 83 T N 1.962 116.553 114.554 0.061 0.000 2.812 83 T HA 0.740 5.091 4.350 0.000 0.000 0.282 83 T C -1.015 173.722 174.700 0.063 0.000 0.990 83 T CA -0.666 61.482 62.100 0.080 0.000 0.960 83 T CB 0.775 69.657 68.868 0.023 0.000 0.948 83 T HN 0.710 nan 8.240 nan 0.000 0.438 84 A N 3.848 126.636 122.820 -0.053 0.000 2.304 84 A HA 0.626 4.946 4.320 0.000 0.000 0.314 84 A C -0.190 177.414 177.584 0.032 0.000 1.187 84 A CA -0.819 51.122 52.037 -0.160 0.000 0.810 84 A CB 0.316 18.853 19.000 -0.771 0.000 1.183 84 A HN 0.856 nan 8.150 nan 0.000 0.487 85 N N 2.301 121.056 118.700 0.092 0.000 2.645 85 N HA 0.456 5.197 4.740 0.000 0.000 0.233 85 N C -0.453 175.123 175.510 0.110 0.000 1.058 85 N CA -0.316 52.781 53.050 0.078 0.000 0.942 85 N CB 0.361 38.850 38.487 0.004 0.000 1.210 85 N HN 0.655 nan 8.380 nan 0.000 0.512 86 F N 0.762 120.819 119.950 0.178 0.000 2.406 86 F HA 0.436 4.963 4.527 0.000 0.000 0.327 86 F C 0.360 176.260 175.800 0.166 0.000 1.153 86 F CA -1.033 57.095 58.000 0.213 0.000 1.218 86 F CB 0.553 39.748 39.000 0.326 0.000 1.215 86 F HN 0.142 nan 8.300 nan 0.000 0.570 87 K N 1.455 122.072 120.400 0.362 0.000 2.541 87 K HA 0.409 4.729 4.320 0.000 0.000 0.250 87 K C -1.427 175.356 176.600 0.306 0.000 0.950 87 K CA -1.083 55.344 56.287 0.233 0.000 0.805 87 K CB 1.828 34.410 32.500 0.138 0.000 1.166 87 K HN 0.723 nan 8.250 nan 0.000 0.430 88 K N 2.840 123.415 120.400 0.292 0.000 2.368 88 K HA 0.212 4.532 4.320 0.000 0.000 0.282 88 K C -0.353 176.369 176.600 0.204 0.000 1.035 88 K CA -0.330 56.116 56.287 0.266 0.000 0.973 88 K CB 0.759 33.384 32.500 0.208 0.000 0.957 88 K HN 0.603 nan 8.250 nan 0.000 0.474 89 V N -0.088 119.963 119.914 0.228 0.000 3.160 89 V HA 0.553 4.673 4.120 0.000 0.000 0.310 89 V C -0.665 175.530 176.094 0.168 0.000 1.181 89 V CA -1.074 61.325 62.300 0.165 0.000 1.047 89 V CB 1.798 33.700 31.823 0.131 0.000 1.068 89 V HN 0.749 nan 8.190 nan 0.000 0.441 90 E N 1.199 121.449 120.200 0.083 0.000 2.342 90 E HA 0.201 4.551 4.350 0.000 0.000 0.257 90 E C 0.745 177.268 176.600 -0.128 0.000 1.150 90 E CA -0.169 56.259 56.400 0.047 0.000 0.926 90 E CB 1.098 30.814 29.700 0.027 0.000 1.074 90 E HN 0.873 nan 8.360 nan 0.000 0.449 91 K N 0.681 120.903 120.400 -0.298 0.000 2.574 91 K HA -0.114 4.206 4.320 0.000 0.000 0.193 91 K C 0.365 176.758 176.600 -0.346 0.000 1.035 91 K CA 1.188 57.049 56.287 -0.710 0.000 0.982 91 K CB -0.134 31.970 32.500 -0.661 0.000 0.795 91 K HN 0.223 nan 8.250 nan 0.000 0.491 92 N N -0.545 118.052 118.700 -0.172 0.000 2.187 92 N HA 0.139 4.879 4.740 0.000 0.000 0.212 92 N C 0.884 176.359 175.510 -0.058 0.000 1.152 92 N CA 0.244 53.236 53.050 -0.095 0.000 0.872 92 N CB 0.975 39.430 38.487 -0.054 0.000 1.025 92 N HN 0.304 nan 8.380 nan 0.000 0.514 93 G N -0.056 108.711 108.800 -0.056 0.000 2.176 93 G HA2 -0.292 3.668 3.960 0.000 0.000 0.232 93 G HA3 -0.292 3.668 3.960 0.000 0.000 0.232 93 G C -0.543 174.367 174.900 0.017 0.000 0.986 93 G CA -0.281 44.815 45.100 -0.006 0.000 0.643 93 G HN 0.495 nan 8.290 nan 0.000 0.522 94 N N 0.693 119.400 118.700 0.012 0.000 2.452 94 N HA 0.359 5.100 4.740 0.000 0.000 0.266 94 N C 0.518 176.055 175.510 0.045 0.000 1.209 94 N CA -0.143 52.922 53.050 0.025 0.000 0.929 94 N CB 1.186 39.685 38.487 0.021 0.000 1.063 94 N HN 0.142 nan 8.380 nan 0.000 0.472 95 V N 3.602 123.544 119.914 0.048 0.000 2.479 95 V HA -0.032 4.088 4.120 0.000 0.000 0.281 95 V C 1.131 177.261 176.094 0.059 0.000 1.031 95 V CA 0.399 62.736 62.300 0.062 0.000 1.038 95 V CB 0.861 32.716 31.823 0.053 0.000 0.981 95 V HN 0.749 nan 8.190 nan 0.000 0.478 96 K N 3.303 123.748 120.400 0.075 0.000 2.168 96 K HA 0.248 4.568 4.320 0.000 0.000 0.201 96 K C -0.143 176.490 176.600 0.056 0.000 1.049 96 K CA 0.542 56.868 56.287 0.064 0.000 0.974 96 K CB 0.560 33.106 32.500 0.076 0.000 0.792 96 K HN 0.503 nan 8.250 nan 0.000 0.463 97 V N 3.112 123.069 119.914 0.072 0.000 2.462 97 V HA 0.120 4.240 4.120 0.000 0.000 0.288 97 V C -1.117 175.010 176.094 0.056 0.000 1.020 97 V CA -1.090 61.245 62.300 0.059 0.000 0.857 97 V CB 1.339 33.204 31.823 0.071 0.000 1.013 97 V HN 0.151 nan 8.190 nan 0.000 0.431 98 D N 2.255 122.673 120.400 0.030 0.000 2.335 98 D HA 0.182 4.822 4.640 0.000 0.000 0.236 98 D C 0.359 176.650 176.300 -0.014 0.000 1.297 98 D CA 0.052 54.062 54.000 0.017 0.000 0.906 98 D CB 0.555 41.359 40.800 0.007 0.000 1.164 98 D HN 0.311 nan 8.370 nan 0.000 0.469 99 V N 0.407 120.307 119.914 -0.023 0.000 2.843 99 V HA 0.282 4.402 4.120 0.000 0.000 0.305 99 V C 0.417 176.462 176.094 -0.083 0.000 1.065 99 V CA 0.392 62.647 62.300 -0.075 0.000 1.116 99 V CB 0.960 32.757 31.823 -0.044 0.000 0.968 99 V HN 0.654 nan 8.190 nan 0.000 0.487 100 T N 1.132 115.610 114.554 -0.127 0.000 2.900 100 T HA 0.281 4.631 4.350 0.000 0.000 0.303 100 T C 0.935 175.594 174.700 -0.068 0.000 1.142 100 T CA -0.028 62.023 62.100 -0.082 0.000 1.007 100 T CB 1.711 70.537 68.868 -0.071 0.000 1.156 100 T HN 0.710 nan 8.240 nan 0.000 0.490 101 S N 1.593 117.271 115.700 -0.036 0.000 2.351 101 S HA -0.079 4.391 4.470 0.000 0.000 0.220 101 S C 2.311 176.937 174.600 0.043 0.000 1.035 101 S CA 1.319 59.505 58.200 -0.024 0.000 1.031 101 S CB -1.245 61.940 63.200 -0.025 0.000 0.928 101 S HN 1.039 nan 8.310 nan 0.000 0.433 102 G N 1.917 110.755 108.800 0.063 0.000 2.708 102 G HA2 0.023 3.984 3.960 0.000 0.000 0.210 102 G HA3 0.023 3.984 3.960 0.000 0.000 0.210 102 G C 0.111 175.125 174.900 0.190 0.000 1.141 102 G CA -0.014 45.170 45.100 0.139 0.000 0.788 102 G HN 0.442 nan 8.290 nan 0.000 0.531 103 N N 0.156 118.913 118.700 0.095 0.000 2.444 103 N HA 0.548 5.288 4.740 0.000 0.000 0.262 103 N C -1.071 174.438 175.510 -0.001 0.000 0.974 103 N CA -0.495 52.511 53.050 -0.073 0.000 0.933 103 N CB 1.125 39.336 38.487 -0.461 0.000 1.137 103 N HN 0.435 nan 8.380 nan 0.000 0.498 104 Y N -0.116 120.308 120.300 0.206 0.000 2.717 104 Y HA 0.469 5.019 4.550 0.000 0.000 0.345 104 Y C -2.041 174.287 175.900 0.714 0.000 1.187 104 Y CA -1.686 56.645 58.100 0.384 0.000 1.128 104 Y CB 0.246 38.769 38.460 0.105 0.000 1.360 104 Y HN 0.393 nan 8.280 nan 0.000 0.467 105 Y N -0.401 120.238 120.300 0.565 0.000 2.576 105 Y HA 0.927 5.477 4.550 0.000 0.000 0.346 105 Y C -0.881 175.307 175.900 0.479 0.000 1.018 105 Y CA -0.737 57.584 58.100 0.368 0.000 1.050 105 Y CB 2.008 40.582 38.460 0.191 0.000 1.280 105 Y HN 0.945 nan 8.280 nan 0.000 0.474 106 T N 0.661 115.555 114.554 0.567 0.000 2.893 106 T HA 0.808 5.158 4.350 0.000 0.000 0.291 106 T C -1.180 173.828 174.700 0.512 0.000 1.028 106 T CA -0.637 61.727 62.100 0.439 0.000 0.995 106 T CB 1.702 70.780 68.868 0.350 0.000 1.051 106 T HN 1.012 nan 8.240 nan 0.000 0.470 107 F N -1.266 118.854 119.950 0.284 0.000 2.626 107 F HA 0.837 5.364 4.527 0.000 0.000 0.311 107 F C -1.058 174.856 175.800 0.191 0.000 1.088 107 F CA -1.058 57.077 58.000 0.225 0.000 0.949 107 F CB 1.464 40.608 39.000 0.241 0.000 1.322 107 F HN 0.600 nan 8.300 nan 0.000 0.461 108 T N 2.100 116.782 114.554 0.213 0.000 2.841 108 T HA 0.510 4.860 4.350 0.000 0.000 0.285 108 T C -1.006 173.739 174.700 0.075 0.000 0.991 108 T CA -0.623 61.494 62.100 0.029 0.000 0.966 108 T CB 1.690 70.597 68.868 0.066 0.000 0.962 108 T HN 0.600 nan 8.240 nan 0.000 0.438 109 V N 5.498 125.319 119.914 -0.155 0.000 2.356 109 V HA 0.143 4.263 4.120 0.000 0.000 0.258 109 V C 1.177 177.175 176.094 -0.159 0.000 1.065 109 V CA -0.009 62.136 62.300 -0.259 0.000 0.935 109 V CB 0.052 31.375 31.823 -0.832 0.000 1.061 109 V HN 0.964 nan 8.190 nan 0.000 0.484 110 M N 3.771 123.390 119.600 0.033 0.000 2.419 110 M HA 0.141 4.621 4.480 0.000 0.000 0.264 110 M C 0.152 176.560 176.300 0.180 0.000 1.082 110 M CA 1.341 56.704 55.300 0.106 0.000 1.119 110 M CB 0.212 32.922 32.600 0.185 0.000 1.398 110 M HN 0.662 nan 8.290 nan 0.000 0.453 111 Y N -0.517 119.807 120.300 0.041 0.000 2.424 111 Y HA 0.574 5.124 4.550 0.000 0.000 0.323 111 Y C -1.989 173.977 175.900 0.111 0.000 1.174 111 Y CA -1.359 56.789 58.100 0.079 0.000 1.060 111 Y CB 0.992 39.490 38.460 0.064 0.000 1.314 111 Y HN -0.127 nan 8.280 nan 0.000 0.439 112 A N 4.697 127.085 122.820 -0.721 0.000 2.486 112 A HA 0.743 5.063 4.320 0.000 0.000 0.300 112 A C -1.635 175.717 177.584 -0.387 0.000 1.048 112 A CA -0.536 51.321 52.037 -0.301 0.000 0.696 112 A CB 1.793 20.910 19.000 0.195 0.000 1.278 112 A HN 0.705 nan 8.150 nan 0.000 0.405 113 D N -0.100 120.293 120.400 -0.011 0.000 2.723 113 D HA 0.399 5.039 4.640 0.000 0.000 0.247 113 D C -0.083 176.339 176.300 0.204 0.000 1.134 113 D CA -0.195 53.867 54.000 0.104 0.000 1.099 113 D CB 1.299 42.241 40.800 0.236 0.000 1.287 113 D HN 0.504 nan 8.370 nan 0.000 0.634 114 D N -1.376 119.115 120.400 0.152 0.000 2.327 114 D HA -0.006 4.634 4.640 0.000 0.000 0.205 114 D C 1.158 177.506 176.300 0.080 0.000 0.989 114 D CA 0.557 54.612 54.000 0.092 0.000 0.873 114 D CB 0.478 41.303 40.800 0.043 0.000 0.955 114 D HN 0.151 nan 8.370 nan 0.000 0.515 115 S N -1.475 114.326 115.700 0.168 0.000 2.733 115 S HA 0.231 4.701 4.470 0.000 0.000 0.247 115 S C 0.280 175.097 174.600 0.363 0.000 1.043 115 S CA -0.221 58.074 58.200 0.158 0.000 1.066 115 S CB 0.391 63.651 63.200 0.099 0.000 1.045 115 S HN 0.065 nan 8.310 nan 0.000 0.586 116 S N -0.010 116.001 115.700 0.517 0.000 2.565 116 S HA 0.888 5.358 4.470 0.000 0.000 0.269 116 S C -0.928 173.878 174.600 0.344 0.000 1.153 116 S CA -0.299 58.200 58.200 0.498 0.000 0.835 116 S CB 1.221 64.618 63.200 0.328 0.000 1.122 116 S HN 1.404 nan 8.310 nan 0.000 0.462 117 A N 0.348 123.252 122.820 0.141 0.000 2.610 117 A HA 0.849 5.169 4.320 0.000 0.000 0.291 117 A C -2.069 175.589 177.584 0.123 0.000 1.086 117 A CA -0.704 51.362 52.037 0.049 0.000 0.677 117 A CB 1.531 20.312 19.000 -0.366 0.000 1.278 117 A HN 1.800 nan 8.150 nan 0.000 0.414 118 L N 1.688 123.019 121.223 0.180 0.000 2.404 118 L HA 0.803 5.143 4.340 0.000 0.000 0.272 118 L C -0.884 176.103 176.870 0.194 0.000 0.980 118 L CA -0.327 54.640 54.840 0.211 0.000 0.836 118 L CB 1.171 43.374 42.059 0.239 0.000 1.238 118 L HN 0.780 nan 8.230 nan 0.000 0.408 119 I N 0.689 121.381 120.570 0.203 0.000 2.846 119 I HA 0.581 4.751 4.170 0.000 0.000 0.307 119 I C -1.077 175.217 176.117 0.295 0.000 1.053 119 I CA -0.709 60.719 61.300 0.214 0.000 1.050 119 I CB 2.101 40.185 38.000 0.141 0.000 1.239 119 I HN 0.715 nan 8.210 nan 0.000 0.439 120 H N 2.725 121.905 119.070 0.184 0.000 2.489 120 H HA 0.565 5.121 4.556 0.000 0.000 0.343 120 H C -1.617 173.748 175.328 0.061 0.000 1.086 120 H CA -0.301 55.760 56.048 0.022 0.000 1.198 120 H CB 1.980 31.741 29.762 -0.001 0.000 1.490 120 H HN 0.840 nan 8.280 nan 0.000 0.504 121 T N 4.108 118.184 114.554 -0.797 0.000 2.893 121 T HA 0.288 4.638 4.350 0.000 0.000 0.291 121 T C -0.948 173.390 174.700 -0.604 0.000 1.028 121 T CA -0.575 61.267 62.100 -0.431 0.000 0.995 121 T CB 1.227 69.979 68.868 -0.195 0.000 1.051 121 T HN 0.673 nan 8.240 nan 0.000 0.470 122 c N 4.267 122.746 118.600 -0.201 0.000 2.383 122 c HA 0.740 5.311 4.570 0.000 0.000 0.330 122 c C -0.785 173.187 174.090 -0.196 0.000 1.168 122 c CA -0.841 55.372 56.329 -0.193 0.000 1.374 122 c CB -0.915 41.590 42.510 -0.007 0.000 2.014 122 c HN 0.892 nan 8.230 nan 0.000 0.439 123 L N 7.520 128.560 121.223 -0.306 0.000 2.289 123 L HA 0.637 4.977 4.340 0.000 0.000 0.285 123 L C -0.419 176.161 176.870 -0.484 0.000 1.049 123 L CA 0.502 55.199 54.840 -0.238 0.000 0.804 123 L CB 0.572 42.526 42.059 -0.175 0.000 1.195 123 L HN 0.701 nan 8.230 nan 0.000 0.428 124 H N 5.184 124.156 119.070 -0.163 0.000 2.609 124 H HA 0.463 5.019 4.556 0.000 0.000 0.344 124 H C -0.940 174.366 175.328 -0.038 0.000 1.040 124 H CA -0.949 54.967 56.048 -0.221 0.000 1.216 124 H CB 1.803 31.201 29.762 -0.605 0.000 1.529 124 H HN 0.395 nan 8.280 nan 0.000 0.519 125 K N 1.470 121.946 120.400 0.127 0.000 2.502 125 K HA 0.281 4.601 4.320 0.000 0.000 0.254 125 K C 0.336 176.998 176.600 0.103 0.000 0.947 125 K CA -0.374 56.011 56.287 0.164 0.000 0.834 125 K CB 2.027 34.616 32.500 0.149 0.000 1.112 125 K HN 1.078 nan 8.250 nan 0.000 0.427 126 G N 3.715 112.573 108.800 0.097 0.000 2.298 126 G HA2 -0.333 3.627 3.960 0.000 0.000 0.287 126 G HA3 -0.333 3.627 3.960 0.000 0.000 0.287 126 G C -0.233 174.720 174.900 0.088 0.000 1.075 126 G CA 0.397 45.541 45.100 0.073 0.000 0.960 126 G HN 1.009 nan 8.290 nan 0.000 0.502 127 N N -1.131 117.647 118.700 0.130 0.000 2.620 127 N HA -0.116 4.624 4.740 0.000 0.000 0.293 127 N C -0.180 175.406 175.510 0.127 0.000 1.178 127 N CA 1.731 54.873 53.050 0.154 0.000 0.750 127 N CB -0.961 37.600 38.487 0.122 0.000 0.949 127 N HN 1.730 nan 8.380 nan 0.000 0.555 128 K N -1.432 119.059 120.400 0.151 0.000 2.545 128 K HA 0.244 4.564 4.320 0.000 0.000 0.287 128 K C -2.036 174.619 176.600 0.092 0.000 1.074 128 K CA -0.901 55.453 56.287 0.112 0.000 1.048 128 K CB 0.774 33.311 32.500 0.062 0.000 1.384 128 K HN -0.001 nan 8.250 nan 0.000 0.440 129 D N 2.923 123.381 120.400 0.097 0.000 2.533 129 D HA 0.009 4.649 4.640 0.000 0.000 0.236 129 D C 0.318 176.566 176.300 -0.087 0.000 1.137 129 D CA 0.172 54.145 54.000 -0.045 0.000 0.867 129 D CB 0.891 41.693 40.800 0.003 0.000 1.170 129 D HN 0.511 nan 8.370 nan 0.000 0.474 130 L N 1.580 122.699 121.223 -0.173 0.000 2.728 130 L HA 0.296 4.636 4.340 0.000 0.000 0.238 130 L C 0.936 177.732 176.870 -0.124 0.000 1.143 130 L CA 0.379 55.144 54.840 -0.124 0.000 0.937 130 L CB -0.051 41.932 42.059 -0.126 0.000 1.225 130 L HN 0.710 nan 8.230 nan 0.000 0.507 131 G N -0.915 107.806 108.800 -0.132 0.000 2.629 131 G HA2 -0.144 3.816 3.960 0.000 0.000 0.686 131 G HA3 -0.144 3.816 3.960 0.000 0.000 0.686 131 G C -1.097 173.726 174.900 -0.128 0.000 1.232 131 G CA -1.029 44.011 45.100 -0.100 0.000 0.803 131 G HN -0.076 nan 8.290 nan 0.000 0.638 132 D N -0.354 119.997 120.400 -0.082 0.000 2.389 132 D HA 0.515 5.155 4.640 0.000 0.000 0.247 132 D C 0.251 176.425 176.300 -0.210 0.000 1.128 132 D CA 0.491 54.414 54.000 -0.127 0.000 0.884 132 D CB 1.762 42.553 40.800 -0.015 0.000 1.194 132 D HN 0.518 nan 8.370 nan 0.000 0.441 133 L N 2.869 123.858 121.223 -0.389 0.000 2.436 133 L HA 0.326 4.666 4.340 0.000 0.000 0.268 133 L C -1.677 174.985 176.870 -0.346 0.000 0.974 133 L CA -0.737 53.946 54.840 -0.262 0.000 0.826 133 L CB 1.460 43.397 42.059 -0.203 0.000 1.291 133 L HN 0.262 nan 8.230 nan 0.000 0.406 134 Y N 3.395 123.680 120.300 -0.024 0.000 2.341 134 Y HA 0.762 5.313 4.550 0.000 0.000 0.338 134 Y C 0.201 176.199 175.900 0.162 0.000 0.965 134 Y CA -0.510 57.640 58.100 0.084 0.000 1.108 134 Y CB 2.138 40.646 38.460 0.080 0.000 1.180 134 Y HN 0.584 nan 8.280 nan 0.000 0.458 135 A N 2.681 125.730 122.820 0.382 0.000 2.386 135 A HA 0.798 5.118 4.320 0.000 0.000 0.311 135 A C -1.502 176.303 177.584 0.368 0.000 1.068 135 A CA -0.759 51.495 52.037 0.363 0.000 0.743 135 A CB 1.112 20.213 19.000 0.169 0.000 1.258 135 A HN 0.493 nan 8.150 nan 0.000 0.429 136 V N 3.719 123.860 119.914 0.379 0.000 2.350 136 V HA 0.353 4.473 4.120 0.000 0.000 0.276 136 V C -0.071 176.156 176.094 0.221 0.000 1.028 136 V CA -0.074 62.391 62.300 0.275 0.000 0.860 136 V CB 0.700 32.697 31.823 0.290 0.000 0.990 136 V HN 0.738 nan 8.190 nan 0.000 0.453 137 L N 4.642 125.951 121.223 0.144 0.000 2.358 137 L HA 0.707 5.047 4.340 0.000 0.000 0.268 137 L C 0.041 177.106 176.870 0.325 0.000 1.032 137 L CA -0.567 54.371 54.840 0.164 0.000 0.805 137 L CB 1.483 43.456 42.059 -0.144 0.000 1.253 137 L HN 0.584 nan 8.230 nan 0.000 0.452 138 N N 0.002 119.025 118.700 0.537 0.000 2.446 138 N HA 0.218 4.958 4.740 0.000 0.000 0.272 138 N C -0.237 175.554 175.510 0.468 0.000 1.127 138 N CA -0.593 52.768 53.050 0.518 0.000 0.896 138 N CB 2.307 40.963 38.487 0.281 0.000 1.658 138 N HN 0.557 nan 8.380 nan 0.000 0.483 139 R N 0.583 121.180 120.500 0.162 0.000 2.307 139 R HA 0.080 4.420 4.340 0.000 0.000 0.199 139 R C 0.100 176.451 176.300 0.085 0.000 1.000 139 R CA 0.410 56.426 56.100 -0.140 0.000 1.023 139 R CB -0.131 29.915 30.300 -0.423 0.000 0.908 139 R HN 0.389 nan 8.270 nan 0.000 0.473 140 N N 1.447 120.205 118.700 0.096 0.000 2.399 140 N HA 0.024 4.764 4.740 0.000 0.000 0.284 140 N C 0.624 176.017 175.510 -0.195 0.000 1.025 140 N CA -0.109 52.907 53.050 -0.056 0.000 0.885 140 N CB 1.634 40.086 38.487 -0.058 0.000 1.339 140 N HN 0.019 nan 8.380 nan 0.000 0.487 141 K N 2.267 122.233 120.400 -0.723 0.000 2.442 141 K HA -0.070 4.250 4.320 0.000 0.000 0.198 141 K C -0.306 176.115 176.600 -0.298 0.000 1.044 141 K CA 1.216 57.033 56.287 -0.784 0.000 0.948 141 K CB 0.291 31.909 32.500 -1.471 0.000 0.762 141 K HN 0.432 nan 8.250 nan 0.000 0.472 142 D N 1.681 121.957 120.400 -0.206 0.000 2.407 142 D HA -0.019 4.621 4.640 0.000 0.000 0.208 142 D C 0.154 176.432 176.300 -0.038 0.000 1.083 142 D CA 0.439 54.382 54.000 -0.095 0.000 0.844 142 D CB 0.677 41.422 40.800 -0.091 0.000 0.967 142 D HN 0.395 nan 8.370 nan 0.000 0.506 143 T N -0.082 114.457 114.554 -0.026 0.000 2.869 143 T HA 0.204 4.554 4.350 0.000 0.000 0.295 143 T C 0.454 175.176 174.700 0.038 0.000 0.987 143 T CA -0.769 61.336 62.100 0.008 0.000 1.109 143 T CB 1.356 70.235 68.868 0.018 0.000 0.932 143 T HN -0.185 nan 8.240 nan 0.000 0.518 144 N N 1.656 120.375 118.700 0.032 0.000 2.503 144 N HA 0.363 5.103 4.740 0.000 0.000 0.267 144 N C 0.276 175.801 175.510 0.024 0.000 1.214 144 N CA -0.371 52.707 53.050 0.046 0.000 0.959 144 N CB 0.796 39.300 38.487 0.028 0.000 1.142 144 N HN 0.987 nan 8.380 nan 0.000 0.455 145 A N 0.740 123.570 122.820 0.016 0.000 2.546 145 A HA 0.363 4.683 4.320 0.000 0.000 0.243 145 A C 1.004 178.487 177.584 -0.169 0.000 1.063 145 A CA 0.082 52.064 52.037 -0.091 0.000 0.757 145 A CB -0.412 18.428 19.000 -0.267 0.000 0.991 145 A HN 0.651 nan 8.150 nan 0.000 0.503 146 G N 1.030 109.758 108.800 -0.120 0.000 2.580 146 G HA2 0.356 4.316 3.960 0.000 0.000 0.278 146 G HA3 0.356 4.316 3.960 0.000 0.000 0.278 146 G C 0.262 175.047 174.900 -0.192 0.000 1.212 146 G CA -0.121 44.910 45.100 -0.116 0.000 0.939 146 G HN 0.652 nan 8.290 nan 0.000 0.513 147 D N -0.391 119.917 120.400 -0.154 0.000 2.149 147 D HA -0.085 4.555 4.640 0.000 0.000 0.198 147 D C 2.328 178.502 176.300 -0.210 0.000 0.990 147 D CA 1.055 54.951 54.000 -0.173 0.000 0.839 147 D CB 0.138 40.870 40.800 -0.112 0.000 0.948 147 D HN 0.429 nan 8.370 nan 0.000 0.460 148 K N 0.117 120.400 120.400 -0.196 0.000 2.025 148 K HA -0.062 4.258 4.320 0.000 0.000 0.207 148 K C 2.090 178.333 176.600 -0.595 0.000 1.049 148 K CA 0.504 56.609 56.287 -0.304 0.000 0.933 148 K CB -0.309 32.104 32.500 -0.145 0.000 0.714 148 K HN -0.046 nan 8.250 nan 0.000 0.438 149 V N 1.949 121.567 119.914 -0.493 0.000 2.427 149 V HA -0.229 3.891 4.120 0.000 0.000 0.248 149 V C 1.692 177.537 176.094 -0.415 0.000 1.051 149 V CA 1.725 63.727 62.300 -0.497 0.000 1.048 149 V CB -0.211 31.513 31.823 -0.166 0.000 0.666 149 V HN 0.270 nan 8.190 nan 0.000 0.456 150 K N -0.003 120.130 120.400 -0.444 0.000 2.211 150 K HA -0.065 4.255 4.320 0.000 0.000 0.203 150 K C 2.091 178.508 176.600 -0.306 0.000 1.050 150 K CA 1.273 57.270 56.287 -0.484 0.000 0.945 150 K CB -0.596 31.549 32.500 -0.591 0.000 0.732 150 K HN 0.614 nan 8.250 nan 0.000 0.451 151 G N 1.521 110.151 108.800 -0.283 0.000 2.402 151 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 151 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 151 G C 1.684 176.476 174.900 -0.180 0.000 1.162 151 G CA 0.834 45.814 45.100 -0.200 0.000 0.777 151 G HN 0.327 nan 8.290 nan 0.000 0.539 152 A N 0.206 122.871 122.820 -0.258 0.000 1.940 152 A HA 0.049 4.369 4.320 0.000 0.000 0.219 152 A C 2.599 180.137 177.584 -0.076 0.000 1.176 152 A CA 1.844 53.782 52.037 -0.165 0.000 0.631 152 A CB -0.603 18.246 19.000 -0.252 0.000 0.814 152 A HN 0.252 nan 8.150 nan 0.000 0.446 153 V N -0.516 119.334 119.914 -0.107 0.000 2.295 153 V HA -0.230 3.890 4.120 0.000 0.000 0.246 153 V C 2.754 178.830 176.094 -0.031 0.000 1.049 153 V CA 2.508 64.778 62.300 -0.049 0.000 1.024 153 V CB -1.260 30.510 31.823 -0.088 0.000 0.648 153 V HN 0.597 nan 8.190 nan 0.000 0.447 154 T N 0.499 115.021 114.554 -0.053 0.000 2.720 154 T HA -0.196 4.154 4.350 0.000 0.000 0.268 154 T C 1.992 176.676 174.700 -0.027 0.000 1.037 154 T CA 1.673 63.752 62.100 -0.035 0.000 1.144 154 T CB -0.474 68.363 68.868 -0.052 0.000 0.864 154 T HN 0.572 nan 8.240 nan 0.000 0.444 155 A N 1.002 123.803 122.820 -0.032 0.000 2.070 155 A HA 0.215 4.535 4.320 0.000 0.000 0.220 155 A C 2.250 179.832 177.584 -0.002 0.000 1.159 155 A CA 1.532 53.561 52.037 -0.014 0.000 0.656 155 A CB -0.593 18.402 19.000 -0.007 0.000 0.800 155 A HN 0.507 nan 8.150 nan 0.000 0.453 156 A N -1.775 121.040 122.820 -0.008 0.000 2.307 156 A HA 0.463 4.783 4.320 0.000 0.000 0.218 156 A C 1.050 178.614 177.584 -0.033 0.000 1.228 156 A CA 0.840 52.869 52.037 -0.012 0.000 0.857 156 A CB -0.479 18.509 19.000 -0.020 0.000 0.897 156 A HN 0.886 nan 8.150 nan 0.000 0.495 157 S N -1.677 114.009 115.700 -0.023 0.000 3.593 157 S HA -0.133 4.337 4.470 0.000 0.000 0.301 157 S C 0.129 174.714 174.600 -0.025 0.000 1.209 157 S CA 1.043 59.233 58.200 -0.018 0.000 0.878 157 S CB -2.249 60.945 63.200 -0.010 0.000 1.000 157 S HN 0.568 nan 8.310 nan 0.000 0.578 158 L N 0.221 121.428 121.223 -0.027 0.000 2.335 158 L HA 0.626 4.966 4.340 0.000 0.000 0.268 158 L C 0.517 177.428 176.870 0.069 0.000 1.016 158 L CA -0.882 53.959 54.840 0.001 0.000 0.805 158 L CB 0.722 42.781 42.059 0.000 0.000 1.311 158 L HN -0.097 nan 8.230 nan 0.000 0.456 159 K N 0.328 120.803 120.400 0.125 0.000 2.413 159 K HA 0.224 4.545 4.320 0.000 0.000 0.257 159 K C 0.088 176.841 176.600 0.256 0.000 0.946 159 K CA -0.443 55.927 56.287 0.137 0.000 0.823 159 K CB 1.774 34.322 32.500 0.080 0.000 1.109 159 K HN 0.403 nan 8.250 nan 0.000 0.427 160 F N 2.160 122.136 119.950 0.045 0.000 2.365 160 F HA -0.174 4.353 4.527 0.000 0.000 0.300 160 F C 1.855 177.715 175.800 0.100 0.000 1.090 160 F CA 1.583 59.564 58.000 -0.032 0.000 1.408 160 F CB 0.311 39.172 39.000 -0.231 0.000 1.060 160 F HN 0.497 nan 8.300 nan 0.000 0.534 161 S N -1.255 114.529 115.700 0.140 0.000 2.474 161 S HA -0.137 4.333 4.470 0.000 0.000 0.235 161 S C 1.355 175.957 174.600 0.004 0.000 0.997 161 S CA 1.093 59.329 58.200 0.061 0.000 0.949 161 S CB -0.326 62.911 63.200 0.062 0.000 0.766 161 S HN 0.339 nan 8.310 nan 0.000 0.517 162 D N 0.403 120.825 120.400 0.036 0.000 2.348 162 D HA 0.248 4.888 4.640 0.000 0.000 0.211 162 D C -0.266 175.950 176.300 -0.139 0.000 0.998 162 D CA 0.076 54.053 54.000 -0.038 0.000 0.873 162 D CB -0.156 40.623 40.800 -0.035 0.000 0.925 162 D HN 0.312 nan 8.370 nan 0.000 0.524 163 F N 0.595 120.311 119.950 -0.390 0.000 2.429 163 F HA 0.278 4.805 4.527 0.000 0.000 0.348 163 F C 0.905 176.402 175.800 -0.505 0.000 1.109 163 F CA -0.463 57.223 58.000 -0.523 0.000 1.232 163 F CB 0.669 39.130 39.000 -0.898 0.000 1.157 163 F HN -0.304 nan 8.300 nan 0.000 0.564 164 I N 1.924 122.206 120.570 -0.479 0.000 2.359 164 I HA 0.197 4.367 4.170 0.000 0.000 0.294 164 I C -0.030 175.875 176.117 -0.354 0.000 0.987 164 I CA -0.397 60.623 61.300 -0.468 0.000 1.225 164 I CB 1.620 39.223 38.000 -0.662 0.000 1.366 164 I HN 0.466 nan 8.210 nan 0.000 0.466 165 S N 2.893 118.513 115.700 -0.133 0.000 2.499 165 S HA 0.183 4.653 4.470 0.000 0.000 0.279 165 S C 1.038 175.691 174.600 0.088 0.000 1.219 165 S CA -0.326 57.878 58.200 0.007 0.000 1.062 165 S CB 0.816 64.040 63.200 0.039 0.000 0.978 165 S HN 0.787 nan 8.310 nan 0.000 0.489 166 T N 2.289 116.952 114.554 0.181 0.000 3.129 166 T HA 0.155 4.505 4.350 0.000 0.000 0.251 166 T C 1.422 176.225 174.700 0.172 0.000 1.117 166 T CA 0.197 62.432 62.100 0.225 0.000 1.034 166 T CB -0.178 68.871 68.868 0.302 0.000 0.968 166 T HN 0.677 nan 8.240 nan 0.000 0.526 167 K N 2.646 123.126 120.400 0.134 0.000 1.990 167 K HA -0.186 4.134 4.320 0.000 0.000 0.225 167 K C 0.670 177.325 176.600 0.091 0.000 1.053 167 K CA 2.278 58.627 56.287 0.103 0.000 0.982 167 K CB -0.282 32.265 32.500 0.078 0.000 0.734 167 K HN 0.551 nan 8.250 nan 0.000 0.448 168 D N -0.033 120.413 120.400 0.076 0.000 3.110 168 D HA 0.030 4.671 4.640 0.000 0.000 0.254 168 D C -0.298 176.046 176.300 0.074 0.000 1.283 168 D CA -0.033 54.007 54.000 0.066 0.000 0.944 168 D CB 0.296 41.125 40.800 0.048 0.000 1.066 168 D HN 0.191 nan 8.370 nan 0.000 0.496 169 N N 1.255 120.013 118.700 0.096 0.000 2.254 169 N HA -0.031 4.709 4.740 0.000 0.000 0.190 169 N C -0.037 175.532 175.510 0.098 0.000 1.107 169 N CA -0.145 52.966 53.050 0.101 0.000 0.869 169 N CB 0.138 38.705 38.487 0.134 0.000 0.983 169 N HN 0.049 nan 8.380 nan 0.000 0.487 170 K N -0.253 120.205 120.400 0.097 0.000 3.167 170 K HA -0.166 4.154 4.320 0.000 0.000 0.272 170 K C -0.780 175.906 176.600 0.143 0.000 1.137 170 K CA 0.203 56.550 56.287 0.101 0.000 0.800 170 K CB -2.563 29.989 32.500 0.088 0.000 1.253 170 K HN 0.266 nan 8.250 nan 0.000 0.497 171 c N 0.583 119.253 118.600 0.117 0.000 2.700 171 c HA 0.300 4.870 4.570 0.000 0.000 0.397 171 c C 1.029 175.007 174.090 -0.187 0.000 1.301 171 c CA -0.085 56.248 56.329 0.007 0.000 2.219 171 c CB 0.481 42.946 42.510 -0.074 0.000 2.699 171 c HN 0.384 nan 8.230 nan 0.000 0.669 172 E N -0.463 119.341 120.200 -0.660 0.000 2.308 172 E HA 0.598 4.948 4.350 0.000 0.000 0.275 172 E C -1.668 174.439 176.600 -0.822 0.000 0.890 172 E CA -0.315 55.724 56.400 -0.600 0.000 0.754 172 E CB 1.107 30.413 29.700 -0.657 0.000 1.207 172 E HN 0.564 nan 8.360 nan 0.000 0.426 173 Y N 0.711 120.837 120.300 -0.290 0.000 2.536 173 Y HA 0.457 5.007 4.550 0.000 0.000 0.347 173 Y C -0.332 175.306 175.900 -0.436 0.000 1.000 173 Y CA -1.125 56.683 58.100 -0.486 0.000 1.051 173 Y CB 1.807 40.134 38.460 -0.221 0.000 1.259 173 Y HN 0.340 nan 8.280 nan 0.000 0.468 174 D N 0.633 120.742 120.400 -0.485 0.000 2.456 174 D HA 0.270 4.910 4.640 0.000 0.000 0.287 174 D C -0.164 176.046 176.300 -0.151 0.000 1.186 174 D CA -0.123 53.760 54.000 -0.195 0.000 0.916 174 D CB -0.152 40.638 40.800 -0.016 0.000 1.029 174 D HN 0.610 nan 8.370 nan 0.000 0.498 175 N N 0.515 119.146 118.700 -0.115 0.000 2.244 175 N HA -0.140 4.600 4.740 0.000 0.000 0.183 175 N C 1.907 177.375 175.510 -0.070 0.000 1.016 175 N CA 0.798 53.783 53.050 -0.108 0.000 0.866 175 N CB 0.370 38.801 38.487 -0.092 0.000 0.980 175 N HN 0.267 nan 8.380 nan 0.000 0.430 176 V N 0.121 120.006 119.914 -0.048 0.000 2.261 176 V HA -0.234 3.886 4.120 0.000 0.000 0.246 176 V C 1.942 178.017 176.094 -0.032 0.000 1.047 176 V CA 1.979 64.256 62.300 -0.037 0.000 1.015 176 V CB -0.545 31.261 31.823 -0.029 0.000 0.642 176 V HN 0.227 nan 8.190 nan 0.000 0.446 177 S N -0.042 115.643 115.700 -0.025 0.000 2.368 177 S HA -0.077 4.393 4.470 0.000 0.000 0.225 177 S C 1.854 176.454 174.600 -0.000 0.000 1.030 177 S CA 1.788 59.961 58.200 -0.045 0.000 0.999 177 S CB -0.455 62.686 63.200 -0.098 0.000 0.844 177 S HN 0.582 nan 8.310 nan 0.000 0.459 178 L N 1.429 122.679 121.223 0.046 0.000 2.013 178 L HA -0.202 4.138 4.340 0.000 0.000 0.212 178 L C 2.404 179.286 176.870 0.021 0.000 1.073 178 L CA 1.417 56.295 54.840 0.063 0.000 0.753 178 L CB -0.372 41.679 42.059 -0.012 0.000 0.890 178 L HN 0.304 nan 8.230 nan 0.000 0.432 179 K N -0.415 119.974 120.400 -0.019 0.000 2.057 179 K HA -0.096 4.224 4.320 0.000 0.000 0.206 179 K C 2.115 178.712 176.600 -0.005 0.000 1.050 179 K CA 1.629 57.903 56.287 -0.022 0.000 0.935 179 K CB -0.325 32.148 32.500 -0.043 0.000 0.715 179 K HN 0.427 nan 8.250 nan 0.000 0.439 180 S N 1.719 117.413 115.700 -0.011 0.000 2.423 180 S HA -0.030 4.440 4.470 0.000 0.000 0.231 180 S C 2.123 176.725 174.600 0.002 0.000 1.014 180 S CA 0.595 58.789 58.200 -0.010 0.000 0.965 180 S CB -0.539 62.647 63.200 -0.024 0.000 0.785 180 S HN 0.154 nan 8.310 nan 0.000 0.495 181 L N 0.419 121.649 121.223 0.011 0.000 2.275 181 L HA -0.002 4.338 4.340 0.000 0.000 0.215 181 L C 2.156 179.061 176.870 0.058 0.000 1.119 181 L CA 0.308 55.168 54.840 0.033 0.000 0.790 181 L CB -0.576 41.522 42.059 0.064 0.000 0.919 181 L HN 0.278 nan 8.230 nan 0.000 0.443 182 L N 0.171 121.427 121.223 0.055 0.000 2.189 182 L HA -0.211 4.129 4.340 0.000 0.000 0.214 182 L C 2.621 179.526 176.870 0.058 0.000 1.097 182 L CA 2.381 57.261 54.840 0.066 0.000 0.764 182 L CB -1.171 40.921 42.059 0.054 0.000 0.900 182 L HN 0.457 nan 8.230 nan 0.000 0.436 183 T N -5.369 109.210 114.554 0.041 0.000 3.060 183 T HA 0.091 4.441 4.350 0.000 0.000 0.249 183 T C 1.062 175.783 174.700 0.035 0.000 1.079 183 T CA -0.152 61.969 62.100 0.034 0.000 1.013 183 T CB 0.365 69.246 68.868 0.022 0.000 0.975 183 T HN 0.026 nan 8.240 nan 0.000 0.518 184 K N 0.000 120.425 120.400 0.042 0.000 2.780 184 K HA 0.000 4.320 4.320 0.000 0.000 0.191 184 K CA 0.000 56.312 56.287 0.042 0.000 0.838 184 K CB 0.000 32.523 32.500 0.037 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543