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 1v7n_1_I DATA FIRST_RESID 1 DATA SEQUENCE EVKLEESGGG LVQPGGSMKL ScAASGFTFS DAWMDWVRQS PEKGLEWVAE DATA SEQUENCE IRSKVNNHAI HYAESVKGRF TVSRDDSKSS VYLQMNSLRA EDTGIYYcSG DATA SEQUENCE WSFLYWGQGT LVTVSAAKTT PPSVYPLAPG SAAQTNSMVT LGcLVKGYFP DATA SEQUENCE EPVTVTWNSG SLSSGVHTFP AVLQSDLYTL SSSVTVPSST WPSETVTcNV DATA SEQUENCE AHPASSTKVD KKIVPRD 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.569 176.600 -0.051 0.000 1.382 1 E CA 0.000 56.376 56.400 -0.040 0.000 0.976 1 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 2 V N 0.901 120.754 119.914 -0.101 0.000 2.607 2 V HA 0.862 4.982 4.120 0.000 0.000 0.289 2 V C -0.158 175.892 176.094 -0.073 0.000 1.053 2 V CA 0.506 62.732 62.300 -0.123 0.000 0.996 2 V CB 1.548 33.109 31.823 -0.436 0.000 0.995 2 V HN 0.614 nan 8.190 nan 0.000 0.476 3 K N 6.070 126.478 120.400 0.014 0.000 2.587 3 K HA 0.460 4.781 4.320 0.000 0.000 0.256 3 K C -2.318 174.340 176.600 0.096 0.000 0.974 3 K CA -0.697 55.616 56.287 0.045 0.000 0.855 3 K CB 1.462 33.977 32.500 0.025 0.000 1.292 3 K HN 0.664 nan 8.250 nan 0.000 0.444 4 L N 2.225 123.515 121.223 0.113 0.000 2.334 4 L HA 0.582 4.922 4.340 0.000 0.000 0.276 4 L C -0.326 176.592 176.870 0.080 0.000 1.014 4 L CA -0.613 54.288 54.840 0.102 0.000 0.815 4 L CB 1.776 43.898 42.059 0.104 0.000 1.268 4 L HN 0.649 nan 8.230 nan 0.000 0.428 5 E N 2.550 122.779 120.200 0.048 0.000 2.409 5 E HA 0.190 4.540 4.350 0.000 0.000 0.259 5 E C -1.248 175.386 176.600 0.057 0.000 0.932 5 E CA -0.477 55.958 56.400 0.057 0.000 0.809 5 E CB 1.204 30.923 29.700 0.032 0.000 1.341 5 E HN 0.648 nan 8.360 nan 0.000 0.405 6 E N 1.938 122.199 120.200 0.103 0.000 2.331 6 E HA 0.224 4.574 4.350 0.000 0.000 0.272 6 E C -0.269 176.386 176.600 0.092 0.000 1.036 6 E CA -0.475 56.006 56.400 0.135 0.000 0.864 6 E CB 1.675 31.521 29.700 0.244 0.000 1.035 6 E HN 0.279 nan 8.360 nan 0.000 0.408 7 S N 1.138 116.885 115.700 0.078 0.000 2.549 7 S HA 0.617 5.087 4.470 0.000 0.000 0.297 7 S C 0.780 175.400 174.600 0.034 0.000 1.115 7 S CA 0.259 58.488 58.200 0.047 0.000 1.059 7 S CB 1.339 64.561 63.200 0.036 0.000 1.046 7 S HN 0.902 nan 8.310 nan 0.000 0.506 8 G N 2.127 110.931 108.800 0.007 0.000 2.238 8 G HA2 -0.097 3.863 3.960 0.000 0.000 0.217 8 G HA3 -0.097 3.863 3.960 0.000 0.000 0.217 8 G C 0.818 175.690 174.900 -0.046 0.000 0.996 8 G CA 0.109 45.200 45.100 -0.015 0.000 0.632 8 G HN 1.448 nan 8.290 nan 0.000 0.503 9 G N -0.237 108.527 108.800 -0.059 0.000 2.608 9 G HA2 0.532 4.492 3.960 0.000 0.000 0.291 9 G HA3 0.532 4.492 3.960 0.000 0.000 0.291 9 G C 1.163 176.027 174.900 -0.061 0.000 1.306 9 G CA 2.007 47.060 45.100 -0.078 0.000 1.085 9 G HN 2.036 nan 8.290 nan 0.000 0.619 10 G N -2.021 106.743 108.800 -0.060 0.000 2.249 10 G HA2 0.117 4.077 3.960 0.000 0.000 0.089 10 G HA3 0.117 4.077 3.960 0.000 0.000 0.089 10 G C -1.055 173.824 174.900 -0.035 0.000 1.206 10 G CA -0.277 44.789 45.100 -0.057 0.000 1.190 10 G HN 0.969 nan 8.290 nan 0.000 0.454 11 L N 1.464 122.685 121.223 -0.004 0.000 2.325 11 L HA 0.691 5.031 4.340 0.000 0.000 0.281 11 L C -0.177 176.717 176.870 0.040 0.000 1.004 11 L CA -1.029 53.836 54.840 0.041 0.000 0.823 11 L CB 1.635 43.753 42.059 0.098 0.000 1.236 11 L HN 0.638 nan 8.230 nan 0.000 0.415 12 V N 1.191 121.131 119.914 0.044 0.000 2.914 12 V HA 0.451 4.571 4.120 0.000 0.000 0.314 12 V C -0.557 175.571 176.094 0.056 0.000 1.084 12 V CA -0.947 61.377 62.300 0.039 0.000 0.963 12 V CB 1.804 33.633 31.823 0.010 0.000 1.025 12 V HN 0.674 nan 8.190 nan 0.000 0.432 13 Q N 2.128 121.954 119.800 0.043 0.000 2.296 13 Q HA 0.363 4.703 4.340 0.000 0.000 0.257 13 Q C -2.466 173.554 176.000 0.033 0.000 0.942 13 Q CA -1.799 54.029 55.803 0.041 0.000 0.939 13 Q CB 1.460 30.216 28.738 0.029 0.000 1.198 13 Q HN 0.528 nan 8.270 nan 0.000 0.429 14 P HA -0.197 nan 4.420 nan 0.000 0.264 14 P C 0.314 177.626 177.300 0.020 0.000 1.139 14 P CA 1.707 64.825 63.100 0.031 0.000 0.754 14 P CB 0.156 31.872 31.700 0.026 0.000 0.737 15 G N 1.585 110.397 108.800 0.019 0.000 2.141 15 G HA2 -0.121 3.839 3.960 0.000 0.000 0.242 15 G HA3 -0.121 3.839 3.960 0.000 0.000 0.242 15 G C 0.562 175.465 174.900 0.006 0.000 0.982 15 G CA -0.166 44.939 45.100 0.009 0.000 0.662 15 G HN 0.905 nan 8.290 nan 0.000 0.527 16 G N -0.849 107.956 108.800 0.008 0.000 2.532 16 G HA2 0.628 4.588 3.960 0.000 0.000 0.291 16 G HA3 0.628 4.588 3.960 0.000 0.000 0.291 16 G C -0.150 174.745 174.900 -0.008 0.000 1.349 16 G CA 0.373 45.474 45.100 0.000 0.000 1.038 16 G HN 0.935 nan 8.290 nan 0.000 0.518 17 S N -0.024 115.663 115.700 -0.021 0.000 2.789 17 S HA 0.400 4.870 4.470 0.000 0.000 0.286 17 S C -0.352 174.212 174.600 -0.060 0.000 1.153 17 S CA -0.357 57.822 58.200 -0.036 0.000 1.084 17 S CB 1.078 64.260 63.200 -0.030 0.000 1.036 17 S HN 0.468 nan 8.310 nan 0.000 0.484 18 M N 2.614 122.154 119.600 -0.100 0.000 2.367 18 M HA 0.423 4.904 4.480 0.000 0.000 0.339 18 M C -0.175 176.031 176.300 -0.156 0.000 1.177 18 M CA -0.428 54.792 55.300 -0.134 0.000 1.068 18 M CB 1.370 33.855 32.600 -0.191 0.000 1.602 18 M HN 0.346 nan 8.290 nan 0.000 0.457 19 K N 3.980 124.307 120.400 -0.122 0.000 2.478 19 K HA 0.398 4.718 4.320 0.000 0.000 0.236 19 K C -1.286 175.266 176.600 -0.080 0.000 1.021 19 K CA -0.334 55.890 56.287 -0.104 0.000 1.010 19 K CB 0.487 32.961 32.500 -0.044 0.000 1.331 19 K HN 0.681 nan 8.250 nan 0.000 0.470 20 L N 2.845 123.943 121.223 -0.209 0.000 2.654 20 L HA 0.003 4.343 4.340 0.000 0.000 0.271 20 L C 0.312 177.223 176.870 0.068 0.000 1.169 20 L CA 0.361 55.089 54.840 -0.186 0.000 0.947 20 L CB 0.506 42.220 42.059 -0.576 0.000 1.232 20 L HN 0.548 nan 8.230 nan 0.000 0.486 21 S N 2.164 117.955 115.700 0.150 0.000 2.652 21 S HA 0.519 4.989 4.470 0.000 0.000 0.270 21 S C -0.444 174.178 174.600 0.036 0.000 1.243 21 S CA -0.631 57.610 58.200 0.069 0.000 0.999 21 S CB 1.681 64.944 63.200 0.105 0.000 0.973 21 S HN 0.776 nan 8.310 nan 0.000 0.544 22 c N 1.642 120.098 118.600 -0.240 0.000 2.931 22 c HA 0.786 5.356 4.570 0.000 0.000 0.370 22 c C -0.988 172.957 174.090 -0.242 0.000 1.071 22 c CA -0.524 55.729 56.329 -0.128 0.000 1.266 22 c CB -0.089 42.355 42.510 -0.109 0.000 1.691 22 c HN 0.929 nan 8.230 nan 0.000 0.511 23 A N 4.344 127.077 122.820 -0.145 0.000 2.323 23 A HA 0.870 5.190 4.320 0.000 0.000 0.305 23 A C 0.025 177.544 177.584 -0.108 0.000 1.275 23 A CA 0.303 52.241 52.037 -0.166 0.000 0.804 23 A CB 0.644 19.578 19.000 -0.110 0.000 1.152 23 A HN 2.114 nan 8.150 nan 0.000 0.487 24 A N 2.131 124.855 122.820 -0.160 0.000 2.306 24 A HA 0.931 5.251 4.320 0.000 0.000 0.330 24 A C 0.130 177.619 177.584 -0.158 0.000 1.146 24 A CA 0.035 52.055 52.037 -0.028 0.000 0.827 24 A CB 0.760 19.902 19.000 0.237 0.000 1.178 24 A HN 2.121 nan 8.150 nan 0.000 0.490 25 S N -0.627 115.009 115.700 -0.108 0.000 2.586 25 S HA 0.551 5.021 4.470 0.000 0.000 0.296 25 S C -0.031 174.539 174.600 -0.051 0.000 1.120 25 S CA 0.082 58.212 58.200 -0.117 0.000 0.927 25 S CB 0.570 63.731 63.200 -0.065 0.000 1.114 25 S HN 2.684 nan 8.310 nan 0.000 0.453 26 G N 1.376 110.128 108.800 -0.081 0.000 2.141 26 G HA2 0.187 4.147 3.960 0.000 0.000 0.195 26 G HA3 0.187 4.147 3.960 0.000 0.000 0.195 26 G C -0.292 174.652 174.900 0.075 0.000 1.012 26 G CA 0.365 45.458 45.100 -0.013 0.000 0.696 26 G HN 2.206 nan 8.290 nan 0.000 0.508 27 F N -3.073 116.852 119.950 -0.041 0.000 3.031 27 F HA 0.610 5.137 4.527 0.000 0.000 0.326 27 F C -0.217 175.630 175.800 0.080 0.000 1.143 27 F CA -0.750 57.234 58.000 -0.026 0.000 0.871 27 F CB 0.254 39.209 39.000 -0.076 0.000 1.377 27 F HN 0.239 nan 8.300 nan 0.000 0.462 28 T N 1.900 116.642 114.554 0.315 0.000 2.992 28 T HA 0.170 4.520 4.350 0.000 0.000 0.299 28 T C 0.572 175.408 174.700 0.227 0.000 1.027 28 T CA -0.163 62.039 62.100 0.170 0.000 1.001 28 T CB -0.188 68.806 68.868 0.209 0.000 1.005 28 T HN 0.642 nan 8.240 nan 0.000 0.599 29 F N 3.227 122.917 119.950 -0.433 0.000 2.095 29 F HA -0.192 4.335 4.527 0.000 0.000 0.298 29 F C 2.483 178.378 175.800 0.159 0.000 1.104 29 F CA 1.886 59.774 58.000 -0.187 0.000 1.232 29 F CB -0.461 38.322 39.000 -0.361 0.000 0.987 29 F HN 0.529 nan 8.300 nan 0.000 0.475 30 S N -0.448 115.319 115.700 0.113 0.000 2.420 30 S HA -0.252 4.218 4.470 0.000 0.000 0.237 30 S C 1.614 176.189 174.600 -0.043 0.000 1.023 30 S CA 1.891 60.115 58.200 0.039 0.000 0.991 30 S CB -0.743 62.534 63.200 0.128 0.000 0.792 30 S HN 0.548 nan 8.310 nan 0.000 0.488 31 D N 0.844 121.281 120.400 0.062 0.000 2.325 31 D HA 0.401 5.041 4.640 0.000 0.000 0.225 31 D C -0.007 176.244 176.300 -0.082 0.000 1.096 31 D CA 0.308 54.348 54.000 0.067 0.000 0.844 31 D CB 0.632 41.583 40.800 0.252 0.000 0.925 31 D HN 0.473 nan 8.370 nan 0.000 0.513 32 A N 0.303 123.058 122.820 -0.109 0.000 2.318 32 A HA 0.468 4.788 4.320 0.000 0.000 0.324 32 A C -0.740 176.755 177.584 -0.148 0.000 1.170 32 A CA -0.639 51.297 52.037 -0.168 0.000 0.810 32 A CB 0.830 19.916 19.000 0.143 0.000 1.198 32 A HN -0.007 nan 8.150 nan 0.000 0.484 33 W N 2.078 123.063 121.300 -0.524 0.000 2.251 33 W HA 0.608 5.268 4.660 0.000 0.000 0.329 33 W C 0.066 176.351 176.519 -0.390 0.000 1.234 33 W CA -0.663 56.427 57.345 -0.425 0.000 1.228 33 W CB 0.700 29.873 29.460 -0.479 0.000 1.135 33 W HN 0.395 nan 8.180 nan 0.000 0.576 34 M N 2.092 121.621 119.600 -0.119 0.000 2.572 34 M HA 0.341 4.821 4.480 0.000 0.000 0.299 34 M C -1.306 174.854 176.300 -0.233 0.000 1.205 34 M CA -0.811 54.363 55.300 -0.210 0.000 0.876 34 M CB 2.096 34.603 32.600 -0.156 0.000 1.728 34 M HN 0.288 nan 8.290 nan 0.000 0.458 35 D N -0.112 120.079 120.400 -0.349 0.000 2.581 35 D HA 0.596 5.236 4.640 0.000 0.000 0.232 35 D C -1.678 174.516 176.300 -0.177 0.000 1.143 35 D CA -0.031 53.893 54.000 -0.128 0.000 0.881 35 D CB 1.800 42.438 40.800 -0.269 0.000 1.500 35 D HN 0.435 nan 8.370 nan 0.000 0.458 36 W N 1.339 122.718 121.300 0.132 0.000 2.362 36 W HA 0.553 5.213 4.660 0.000 0.000 0.316 36 W C -0.915 175.740 176.519 0.227 0.000 1.024 36 W CA -0.671 56.763 57.345 0.148 0.000 1.270 36 W CB 1.302 30.836 29.460 0.123 0.000 1.273 36 W HN 0.015 nan 8.180 nan 0.000 0.424 37 V N 4.977 125.226 119.914 0.558 0.000 2.716 37 V HA 0.578 4.698 4.120 0.000 0.000 0.304 37 V C 0.323 176.670 176.094 0.421 0.000 1.053 37 V CA -0.991 61.648 62.300 0.566 0.000 0.984 37 V CB 1.509 33.815 31.823 0.805 0.000 1.021 37 V HN 0.515 nan 8.190 nan 0.000 0.467 38 R N 3.397 123.974 120.500 0.127 0.000 2.888 38 R HA 0.664 5.004 4.340 0.000 0.000 0.266 38 R C -1.414 174.812 176.300 -0.124 0.000 1.020 38 R CA -0.799 55.098 56.100 -0.339 0.000 0.963 38 R CB 2.259 31.795 30.300 -1.274 0.000 1.197 38 R HN 0.747 nan 8.270 nan 0.000 0.481 39 Q N 1.462 121.130 119.800 -0.220 0.000 2.274 39 Q HA 0.310 4.650 4.340 0.000 0.000 0.268 39 Q C -1.685 174.273 176.000 -0.071 0.000 1.015 39 Q CA -0.459 55.325 55.803 -0.032 0.000 0.775 39 Q CB 2.084 30.901 28.738 0.132 0.000 1.256 39 Q HN 0.810 nan 8.270 nan 0.000 0.442 40 S N 2.866 118.554 115.700 -0.020 0.000 2.638 40 S HA 0.667 5.137 4.470 0.000 0.000 0.302 40 S C -2.329 172.286 174.600 0.024 0.000 1.096 40 S CA -1.489 56.708 58.200 -0.005 0.000 0.953 40 S CB 1.553 64.755 63.200 0.004 0.000 1.107 40 S HN 0.504 nan 8.310 nan 0.000 0.503 41 P HA 0.115 nan 4.420 nan 0.000 0.217 41 P C 0.781 178.104 177.300 0.039 0.000 1.154 41 P CA 0.869 63.993 63.100 0.040 0.000 0.841 41 P CB 0.046 31.774 31.700 0.047 0.000 0.790 42 E N 0.394 120.618 120.200 0.040 0.000 2.038 42 E HA -0.196 4.154 4.350 0.000 0.000 0.195 42 E C 1.977 178.599 176.600 0.037 0.000 1.000 42 E CA 1.375 57.798 56.400 0.039 0.000 0.803 42 E CB -0.626 29.099 29.700 0.042 0.000 0.750 42 E HN 0.226 nan 8.360 nan 0.000 0.448 43 K N -0.601 119.822 120.400 0.039 0.000 2.356 43 K HA 0.076 4.396 4.320 0.000 0.000 0.195 43 K C 0.867 177.493 176.600 0.043 0.000 1.037 43 K CA 0.716 57.028 56.287 0.042 0.000 1.014 43 K CB 0.271 32.799 32.500 0.047 0.000 0.815 43 K HN 0.224 nan 8.250 nan 0.000 0.507 44 G N 0.957 109.781 108.800 0.041 0.000 2.520 44 G HA2 -0.270 3.690 3.960 0.000 0.000 0.248 44 G HA3 -0.270 3.690 3.960 0.000 0.000 0.248 44 G C -0.861 174.074 174.900 0.058 0.000 1.161 44 G CA -0.221 44.905 45.100 0.044 0.000 0.946 44 G HN 0.146 nan 8.290 nan 0.000 0.565 45 L N 2.248 123.514 121.223 0.071 0.000 2.282 45 L HA 0.649 4.989 4.340 0.000 0.000 0.288 45 L C 0.202 177.150 176.870 0.130 0.000 1.033 45 L CA -0.368 54.540 54.840 0.113 0.000 0.807 45 L CB 1.368 43.486 42.059 0.097 0.000 1.209 45 L HN 0.850 nan 8.230 nan 0.000 0.423 46 E N 2.892 123.192 120.200 0.166 0.000 2.308 46 E HA 0.222 4.572 4.350 0.000 0.000 0.275 46 E C -1.416 175.360 176.600 0.293 0.000 0.890 46 E CA -0.979 55.542 56.400 0.201 0.000 0.754 46 E CB 1.200 30.986 29.700 0.144 0.000 1.207 46 E HN 0.418 nan 8.360 nan 0.000 0.426 47 W N 4.049 125.457 121.300 0.180 0.000 2.150 47 W HA 0.332 4.992 4.660 0.000 0.000 0.341 47 W C -0.535 176.148 176.519 0.274 0.000 1.276 47 W CA -0.017 57.482 57.345 0.257 0.000 1.238 47 W CB 1.195 30.787 29.460 0.219 0.000 1.128 47 W HN 0.425 nan 8.180 nan 0.000 0.581 48 V N 3.279 122.794 119.914 -0.665 0.000 3.058 48 V HA 0.488 4.608 4.120 0.000 0.000 0.233 48 V C 0.439 176.005 176.094 -0.880 0.000 1.255 48 V CA 0.736 62.740 62.300 -0.493 0.000 1.267 48 V CB -0.131 31.734 31.823 0.070 0.000 1.049 48 V HN 0.758 nan 8.190 nan 0.000 0.486 49 A N -0.063 122.277 122.820 -0.801 0.000 2.604 49 A HA 0.717 5.037 4.320 0.000 0.000 0.295 49 A C -1.262 176.466 177.584 0.240 0.000 1.067 49 A CA -0.381 51.410 52.037 -0.411 0.000 0.683 49 A CB 1.745 20.636 19.000 -0.181 0.000 1.281 49 A HN 0.174 nan 8.150 nan 0.000 0.407 50 E N 1.725 122.193 120.200 0.447 0.000 2.218 50 E HA 0.548 4.898 4.350 0.000 0.000 0.263 50 E C -1.744 174.882 176.600 0.044 0.000 0.879 50 E CA -0.428 56.145 56.400 0.288 0.000 0.762 50 E CB 1.312 31.172 29.700 0.267 0.000 1.166 50 E HN 0.679 nan 8.360 nan 0.000 0.415 51 I N 4.407 124.964 120.570 -0.022 0.000 2.339 51 I HA 0.390 4.560 4.170 0.000 0.000 0.290 51 I C -0.181 175.797 176.117 -0.232 0.000 0.994 51 I CA -0.567 60.689 61.300 -0.073 0.000 1.191 51 I CB 0.674 38.700 38.000 0.043 0.000 1.343 51 I HN 0.558 nan 8.210 nan 0.000 0.458 52 R N 4.000 124.259 120.500 -0.402 0.000 2.541 52 R HA 0.383 4.723 4.340 0.000 0.000 0.263 52 R C -0.129 175.834 176.300 -0.562 0.000 1.112 52 R CA -0.179 55.371 56.100 -0.916 0.000 1.170 52 R CB 1.311 30.996 30.300 -1.024 0.000 1.167 52 R HN 0.676 nan 8.270 nan 0.000 0.582 53 S N -0.055 115.316 115.700 -0.547 0.000 2.603 53 S HA 0.060 4.530 4.470 0.000 0.000 0.268 53 S C 0.944 175.348 174.600 -0.328 0.000 1.317 53 S CA -0.335 57.769 58.200 -0.159 0.000 1.012 53 S CB 1.016 64.311 63.200 0.158 0.000 0.926 53 S HN 0.599 nan 8.310 nan 0.000 0.539 54 K N 2.019 122.122 120.400 -0.494 0.000 2.032 54 K HA -0.124 4.196 4.320 0.000 0.000 0.209 54 K C 1.752 178.204 176.600 -0.248 0.000 1.048 54 K CA 2.035 57.955 56.287 -0.611 0.000 0.927 54 K CB -0.518 31.740 32.500 -0.403 0.000 0.712 54 K HN 0.580 nan 8.250 nan 0.000 0.441 55 V N 1.869 121.709 119.914 -0.122 0.000 2.313 55 V HA -0.314 3.806 4.120 0.000 0.000 0.253 55 V C 1.001 177.082 176.094 -0.022 0.000 1.070 55 V CA 2.326 64.600 62.300 -0.043 0.000 1.057 55 V CB -0.968 30.850 31.823 -0.008 0.000 0.653 55 V HN 0.502 nan 8.190 nan 0.000 0.450 56 N N 0.865 119.563 118.700 -0.004 0.000 2.458 56 N HA 0.184 4.924 4.740 0.000 0.000 0.274 56 N C -0.565 174.871 175.510 -0.124 0.000 1.242 56 N CA 0.105 53.150 53.050 -0.009 0.000 0.904 56 N CB 0.044 38.607 38.487 0.127 0.000 1.206 56 N HN 0.609 nan 8.380 nan 0.000 0.510 57 N N 1.369 119.976 118.700 -0.154 0.000 2.756 57 N HA -0.210 4.530 4.740 0.000 0.000 0.248 57 N C -0.728 174.754 175.510 -0.048 0.000 1.062 57 N CA 0.714 53.694 53.050 -0.117 0.000 0.696 57 N CB -2.078 36.384 38.487 -0.042 0.000 0.946 57 N HN 0.664 nan 8.380 nan 0.000 0.548 58 H N -2.458 116.536 119.070 -0.128 0.000 2.781 58 H HA -0.213 4.343 4.556 0.000 0.000 0.301 58 H C 0.878 176.126 175.328 -0.134 0.000 1.124 58 H CA 0.769 56.749 56.048 -0.113 0.000 1.154 58 H CB -1.048 28.689 29.762 -0.042 0.000 1.355 58 H HN 0.715 nan 8.280 nan 0.000 0.385 59 A N 1.237 123.989 122.820 -0.115 0.000 2.404 59 A HA 0.441 4.761 4.320 0.000 0.000 0.273 59 A C 0.571 178.090 177.584 -0.108 0.000 1.144 59 A CA -0.311 51.654 52.037 -0.121 0.000 0.806 59 A CB 0.293 19.205 19.000 -0.146 0.000 1.080 59 A HN 0.377 nan 8.150 nan 0.000 0.509 60 I N 4.221 124.733 120.570 -0.096 0.000 2.331 60 I HA 0.329 4.499 4.170 0.000 0.000 0.292 60 I C 0.098 176.170 176.117 -0.076 0.000 0.998 60 I CA -0.156 61.102 61.300 -0.070 0.000 1.267 60 I CB 0.654 38.619 38.000 -0.058 0.000 1.386 60 I HN 0.770 nan 8.210 nan 0.000 0.476 61 H N 5.062 124.072 119.070 -0.099 0.000 2.894 61 H HA 0.539 5.095 4.556 0.000 0.000 0.368 61 H C -1.543 173.725 175.328 -0.100 0.000 1.181 61 H CA -0.889 55.172 56.048 0.022 0.000 1.146 61 H CB 2.191 32.103 29.762 0.249 0.000 1.839 61 H HN 0.363 nan 8.280 nan 0.000 0.557 62 Y N -0.234 120.282 120.300 0.361 0.000 2.524 62 Y HA 0.494 5.044 4.550 0.000 0.000 0.344 62 Y C 0.226 176.141 175.900 0.025 0.000 1.012 62 Y CA -1.037 57.084 58.100 0.035 0.000 1.068 62 Y CB 1.775 40.240 38.460 0.007 0.000 1.249 62 Y HN 0.777 nan 8.280 nan 0.000 0.468 63 A N 1.294 124.007 122.820 -0.178 0.000 2.386 63 A HA 0.193 4.513 4.320 0.000 0.000 0.248 63 A C 1.257 178.902 177.584 0.101 0.000 1.082 63 A CA -0.358 51.685 52.037 0.012 0.000 0.789 63 A CB 0.398 19.310 19.000 -0.147 0.000 1.025 63 A HN 0.902 nan 8.150 nan 0.000 0.490 64 E N 1.156 121.437 120.200 0.135 0.000 2.033 64 E HA -0.127 4.223 4.350 0.000 0.000 0.199 64 E C 1.756 178.358 176.600 0.004 0.000 1.011 64 E CA 1.889 58.338 56.400 0.081 0.000 0.815 64 E CB -0.445 29.306 29.700 0.085 0.000 0.755 64 E HN 0.715 nan 8.360 nan 0.000 0.451 65 S N 0.079 115.780 115.700 0.003 0.000 2.812 65 S HA -0.053 4.417 4.470 0.000 0.000 0.253 65 S C 1.201 175.707 174.600 -0.157 0.000 0.990 65 S CA 0.340 58.515 58.200 -0.041 0.000 1.010 65 S CB -0.135 63.072 63.200 0.012 0.000 0.787 65 S HN 0.074 nan 8.310 nan 0.000 0.547 66 V N -1.360 118.414 119.914 -0.234 0.000 3.103 66 V HA 0.114 4.234 4.120 0.000 0.000 0.250 66 V C 0.245 176.062 176.094 -0.462 0.000 1.749 66 V CA -0.202 61.793 62.300 -0.508 0.000 1.013 66 V CB 0.056 31.654 31.823 -0.376 0.000 0.930 66 V HN 0.144 nan 8.190 nan 0.000 0.384 67 K N 2.036 122.274 120.400 -0.270 0.000 1.916 67 K HA 0.306 4.626 4.320 0.000 0.000 0.229 67 K C 0.997 177.438 176.600 -0.265 0.000 1.141 67 K CA 1.101 57.236 56.287 -0.254 0.000 1.235 67 K CB -0.561 31.883 32.500 -0.093 0.000 1.022 67 K HN 0.617 nan 8.250 nan 0.000 0.309 68 G N 1.508 110.090 108.800 -0.363 0.000 2.935 68 G HA2 -0.161 3.799 3.960 0.000 0.000 0.213 68 G HA3 -0.161 3.799 3.960 0.000 0.000 0.213 68 G C 0.756 175.502 174.900 -0.256 0.000 0.984 68 G CA -0.305 44.638 45.100 -0.261 0.000 0.790 68 G HN 0.469 nan 8.290 nan 0.000 0.538 69 R N -0.508 119.785 120.500 -0.345 0.000 2.040 69 R HA 0.474 4.814 4.340 0.000 0.000 0.209 69 R C 0.937 177.156 176.300 -0.136 0.000 1.281 69 R CA 0.307 56.240 56.100 -0.278 0.000 1.064 69 R CB -0.269 29.805 30.300 -0.377 0.000 0.950 69 R HN 0.184 nan 8.270 nan 0.000 0.462 70 F N 1.518 121.348 119.950 -0.201 0.000 2.426 70 F HA 0.225 4.752 4.527 0.000 0.000 0.309 70 F C 0.514 176.215 175.800 -0.165 0.000 1.246 70 F CA -0.558 57.341 58.000 -0.168 0.000 1.229 70 F CB 0.170 39.099 39.000 -0.119 0.000 1.255 70 F HN -0.029 nan 8.300 nan 0.000 0.558 71 T N -0.038 114.647 114.554 0.219 0.000 3.446 71 T HA 0.193 4.544 4.350 0.000 0.000 0.274 71 T C -0.750 174.138 174.700 0.314 0.000 0.834 71 T CA -0.489 61.758 62.100 0.246 0.000 1.479 71 T CB 0.147 69.069 68.868 0.090 0.000 0.880 71 T HN 0.573 nan 8.240 nan 0.000 0.567 72 V N 3.472 123.656 119.914 0.450 0.000 2.752 72 V HA 0.481 4.601 4.120 0.000 0.000 0.306 72 V C 0.237 176.489 176.094 0.263 0.000 1.099 72 V CA 1.187 63.678 62.300 0.318 0.000 1.240 72 V CB 0.487 32.475 31.823 0.275 0.000 0.887 72 V HN 1.066 nan 8.190 nan 0.000 0.499 73 S N 5.956 121.828 115.700 0.287 0.000 2.625 73 S HA 0.922 5.392 4.470 0.000 0.000 0.271 73 S C -0.980 173.817 174.600 0.327 0.000 1.161 73 S CA -1.101 57.229 58.200 0.216 0.000 0.820 73 S CB 2.168 65.443 63.200 0.126 0.000 1.137 73 S HN 1.188 nan 8.310 nan 0.000 0.470 74 R N -0.193 120.456 120.500 0.249 0.000 2.698 74 R HA 0.777 5.117 4.340 0.000 0.000 0.275 74 R C -2.073 174.367 176.300 0.234 0.000 1.001 74 R CA -0.663 55.648 56.100 0.352 0.000 0.896 74 R CB 0.956 31.529 30.300 0.455 0.000 1.218 74 R HN 0.639 nan 8.270 nan 0.000 0.462 75 D N 0.857 121.434 120.400 0.294 0.000 2.308 75 D HA 0.243 4.883 4.640 0.000 0.000 0.242 75 D C -0.589 175.852 176.300 0.235 0.000 1.059 75 D CA -0.560 53.558 54.000 0.196 0.000 0.830 75 D CB 1.588 42.467 40.800 0.132 0.000 1.161 75 D HN 0.515 nan 8.370 nan 0.000 0.494 76 D N 1.402 121.979 120.400 0.296 0.000 2.144 76 D HA -0.170 4.470 4.640 0.000 0.000 0.207 76 D C 1.814 178.224 176.300 0.183 0.000 0.970 76 D CA 1.290 55.561 54.000 0.451 0.000 0.853 76 D CB -0.294 40.744 40.800 0.396 0.000 1.007 76 D HN 0.523 nan 8.370 nan 0.000 0.469 77 S N 0.440 116.215 115.700 0.126 0.000 2.422 77 S HA -0.300 4.170 4.470 0.000 0.000 0.241 77 S C 1.653 176.251 174.600 -0.004 0.000 1.076 77 S CA 1.950 60.185 58.200 0.059 0.000 1.066 77 S CB -0.155 63.074 63.200 0.049 0.000 0.890 77 S HN 0.117 nan 8.310 nan 0.000 0.465 78 K N 0.167 120.539 120.400 -0.047 0.000 2.358 78 K HA 0.222 4.542 4.320 0.000 0.000 0.197 78 K C 0.047 176.485 176.600 -0.271 0.000 1.025 78 K CA 0.642 56.866 56.287 -0.106 0.000 1.104 78 K CB 0.273 32.745 32.500 -0.048 0.000 0.855 78 K HN 0.485 nan 8.250 nan 0.000 0.531 79 S N 0.310 115.742 115.700 -0.447 0.000 3.447 79 S HA -0.171 4.299 4.470 0.000 0.000 0.371 79 S C -0.398 173.501 174.600 -1.168 0.000 0.951 79 S CA 0.649 58.198 58.200 -1.085 0.000 1.269 79 S CB -1.917 60.997 63.200 -0.476 0.000 0.919 79 S HN 0.298 nan 8.310 nan 0.000 0.516 80 S N -0.679 114.388 115.700 -1.055 0.000 2.704 80 S HA 0.920 5.390 4.470 0.000 0.000 0.296 80 S C -0.402 173.906 174.600 -0.487 0.000 1.138 80 S CA -0.515 57.268 58.200 -0.696 0.000 0.875 80 S CB 2.338 65.223 63.200 -0.524 0.000 1.151 80 S HN 1.104 nan 8.310 nan 0.000 0.500 81 V N 1.393 121.046 119.914 -0.435 0.000 2.924 81 V HA 0.595 4.715 4.120 0.000 0.000 0.300 81 V C -2.484 173.581 176.094 -0.047 0.000 1.227 81 V CA -0.489 61.794 62.300 -0.028 0.000 0.954 81 V CB 1.522 33.432 31.823 0.145 0.000 1.055 81 V HN 0.875 nan 8.190 nan 0.000 0.429 82 Y N 5.212 125.777 120.300 0.442 0.000 2.485 82 Y HA 0.667 5.217 4.550 0.000 0.000 0.345 82 Y C -0.024 176.061 175.900 0.308 0.000 0.998 82 Y CA -0.939 57.414 58.100 0.422 0.000 1.059 82 Y CB 2.111 40.672 38.460 0.167 0.000 1.234 82 Y HN 0.487 nan 8.280 nan 0.000 0.461 83 L N 3.000 124.167 121.223 -0.093 0.000 2.272 83 L HA 0.382 4.723 4.340 0.000 0.000 0.289 83 L C -0.645 176.051 176.870 -0.291 0.000 1.032 83 L CA -0.779 53.739 54.840 -0.535 0.000 0.810 83 L CB 1.427 42.632 42.059 -1.423 0.000 1.205 83 L HN 0.638 nan 8.230 nan 0.000 0.422 84 Q N 5.338 125.054 119.800 -0.140 0.000 2.560 84 Q HA 0.342 4.682 4.340 0.000 0.000 0.238 84 Q C -0.972 174.972 176.000 -0.093 0.000 1.079 84 Q CA -0.114 55.628 55.803 -0.102 0.000 0.866 84 Q CB 0.869 29.589 28.738 -0.031 0.000 1.153 84 Q HN 0.532 nan 8.270 nan 0.000 0.530 85 M N 3.056 122.531 119.600 -0.209 0.000 2.251 85 M HA 0.256 4.736 4.480 0.000 0.000 0.346 85 M C -0.606 175.695 176.300 0.003 0.000 1.499 85 M CA 0.203 55.449 55.300 -0.089 0.000 1.128 85 M CB 0.291 32.639 32.600 -0.420 0.000 1.809 85 M HN 0.429 nan 8.290 nan 0.000 0.464 86 N N 1.012 119.757 118.700 0.075 0.000 2.319 86 N HA 0.402 5.142 4.740 0.000 0.000 0.305 86 N C -0.743 174.785 175.510 0.030 0.000 1.103 86 N CA -0.301 52.762 53.050 0.021 0.000 0.815 86 N CB 1.762 40.244 38.487 -0.008 0.000 1.288 86 N HN 0.670 nan 8.380 nan 0.000 0.493 87 S N 0.013 115.718 115.700 0.009 0.000 3.386 87 S HA -0.217 4.253 4.470 0.000 0.000 0.403 87 S C -0.445 174.170 174.600 0.026 0.000 0.893 87 S CA 0.067 58.269 58.200 0.003 0.000 1.336 87 S CB -1.923 61.263 63.200 -0.023 0.000 0.925 87 S HN 0.499 nan 8.310 nan 0.000 0.589 88 L N 2.728 123.979 121.223 0.047 0.000 2.399 88 L HA 0.623 4.963 4.340 0.000 0.000 0.266 88 L C 1.273 178.183 176.870 0.067 0.000 1.114 88 L CA -0.521 54.373 54.840 0.089 0.000 0.804 88 L CB 0.827 42.928 42.059 0.070 0.000 1.146 88 L HN 0.579 nan 8.230 nan 0.000 0.451 89 R N 0.662 121.215 120.500 0.088 0.000 2.778 89 R HA 0.492 4.832 4.340 0.000 0.000 0.277 89 R C 0.753 177.100 176.300 0.079 0.000 0.977 89 R CA -0.235 55.903 56.100 0.063 0.000 0.950 89 R CB 1.632 31.960 30.300 0.045 0.000 1.165 89 R HN 0.803 nan 8.270 nan 0.000 0.474 90 A N 1.996 124.854 122.820 0.063 0.000 1.906 90 A HA -0.290 4.030 4.320 0.000 0.000 0.222 90 A C 0.952 178.586 177.584 0.083 0.000 1.282 90 A CA 2.327 54.405 52.037 0.069 0.000 0.675 90 A CB -0.494 18.538 19.000 0.052 0.000 0.838 90 A HN 0.773 nan 8.150 nan 0.000 0.469 91 E N -0.246 120.001 120.200 0.079 0.000 2.423 91 E HA 0.272 4.622 4.350 0.000 0.000 0.198 91 E C 0.207 176.876 176.600 0.115 0.000 1.038 91 E CA 0.260 56.711 56.400 0.085 0.000 1.011 91 E CB -0.075 29.664 29.700 0.066 0.000 1.118 91 E HN 0.492 nan 8.360 nan 0.000 0.451 92 D N 0.633 121.122 120.400 0.147 0.000 2.269 92 D HA -0.052 4.588 4.640 0.000 0.000 0.208 92 D C 0.035 176.498 176.300 0.270 0.000 0.963 92 D CA 0.709 54.856 54.000 0.245 0.000 0.864 92 D CB -0.036 40.930 40.800 0.277 0.000 0.936 92 D HN 0.082 nan 8.370 nan 0.000 0.505 93 T N 0.600 115.262 114.554 0.180 0.000 2.792 93 T HA 0.434 4.784 4.350 0.000 0.000 0.286 93 T C 0.438 175.203 174.700 0.108 0.000 0.970 93 T CA 0.475 62.672 62.100 0.161 0.000 1.187 93 T CB 0.638 69.576 68.868 0.117 0.000 0.915 93 T HN 0.188 nan 8.240 nan 0.000 0.529 94 G N 2.426 111.286 108.800 0.101 0.000 2.570 94 G HA2 0.544 4.504 3.960 0.000 0.000 0.310 94 G HA3 0.544 4.504 3.960 0.000 0.000 0.310 94 G C -1.352 173.474 174.900 -0.123 0.000 1.266 94 G CA -0.947 44.101 45.100 -0.087 0.000 0.825 94 G HN 0.697 nan 8.290 nan 0.000 0.483 95 I N 0.809 121.222 120.570 -0.263 0.000 2.297 95 I HA 0.322 4.492 4.170 0.000 0.000 0.291 95 I C -1.039 174.799 176.117 -0.466 0.000 1.033 95 I CA -0.630 60.491 61.300 -0.299 0.000 1.253 95 I CB 0.821 38.588 38.000 -0.388 0.000 1.396 95 I HN 0.304 nan 8.210 nan 0.000 0.476 96 Y N 5.744 125.909 120.300 -0.225 0.000 2.504 96 Y HA 0.296 4.846 4.550 0.000 0.000 0.351 96 Y C 0.060 175.990 175.900 0.050 0.000 0.988 96 Y CA -0.521 57.525 58.100 -0.090 0.000 1.239 96 Y CB 0.032 38.427 38.460 -0.109 0.000 1.128 96 Y HN 0.417 nan 8.280 nan 0.000 0.525 97 Y N 2.186 122.756 120.300 0.450 0.000 2.411 97 Y HA 0.252 4.802 4.550 0.000 0.000 0.333 97 Y C 0.785 176.903 175.900 0.363 0.000 1.186 97 Y CA -0.926 57.432 58.100 0.430 0.000 1.381 97 Y CB 0.578 39.379 38.460 0.568 0.000 1.273 97 Y HN 0.616 nan 8.280 nan 0.000 0.546 98 c N 1.476 120.187 118.600 0.185 0.000 2.322 98 c HA 0.756 5.326 4.570 0.000 0.000 0.324 98 c C 0.001 173.835 174.090 -0.426 0.000 1.284 98 c CA -0.606 55.401 56.329 -0.537 0.000 1.606 98 c CB 0.457 42.438 42.510 -0.881 0.000 2.251 98 c HN 0.801 nan 8.230 nan 0.000 0.502 99 S N 2.604 117.961 115.700 -0.572 0.000 2.565 99 S HA 0.712 5.182 4.470 0.000 0.000 0.290 99 S C 0.917 175.271 174.600 -0.410 0.000 1.150 99 S CA 0.379 58.212 58.200 -0.613 0.000 1.058 99 S CB 1.292 64.006 63.200 -0.810 0.000 1.032 99 S HN 1.237 nan 8.310 nan 0.000 0.510 100 G N 2.730 111.315 108.800 -0.359 0.000 2.913 100 G HA2 0.048 4.008 3.960 0.000 0.000 0.145 100 G HA3 0.048 4.008 3.960 0.000 0.000 0.145 100 G C 0.768 175.511 174.900 -0.261 0.000 1.801 100 G CA -0.154 44.855 45.100 -0.151 0.000 1.033 100 G HN 0.722 nan 8.290 nan 0.000 0.495 101 W N -0.056 120.822 121.300 -0.703 0.000 1.302 101 W HA 0.235 4.895 4.660 0.000 0.000 0.330 101 W C 0.376 176.593 176.519 -0.503 0.000 0.743 101 W CA 0.705 57.703 57.345 -0.580 0.000 0.944 101 W CB -0.325 28.692 29.460 -0.738 0.000 1.358 101 W HN 0.206 nan 8.180 nan 0.000 0.574 102 S N 1.553 117.104 115.700 -0.249 0.000 2.695 102 S HA 0.245 4.715 4.470 0.000 0.000 0.275 102 S C -0.889 173.612 174.600 -0.164 0.000 1.203 102 S CA -0.606 57.373 58.200 -0.369 0.000 1.061 102 S CB -1.224 61.830 63.200 -0.243 0.000 1.152 102 S HN 0.295 nan 8.310 nan 0.000 0.495 103 F N 0.339 120.185 119.950 -0.174 0.000 3.090 103 F HA -0.214 4.313 4.527 0.000 0.000 0.282 103 F C 0.979 176.769 175.800 -0.017 0.000 0.923 103 F CA -0.154 57.743 58.000 -0.172 0.000 0.977 103 F CB -1.764 37.324 39.000 0.148 0.000 0.954 103 F HN 0.463 nan 8.300 nan 0.000 0.695 104 L N -0.641 120.477 121.223 -0.175 0.000 2.095 104 L HA 0.103 4.443 4.340 0.000 0.000 0.204 104 L C 0.776 177.494 176.870 -0.254 0.000 1.080 104 L CA 1.704 56.325 54.840 -0.365 0.000 0.759 104 L CB -0.253 41.285 42.059 -0.868 0.000 0.914 104 L HN 0.166 nan 8.230 nan 0.000 0.439 105 Y N -2.684 117.610 120.300 -0.011 0.000 2.524 105 Y HA 0.531 5.081 4.550 0.000 0.000 0.344 105 Y C -1.227 174.658 175.900 -0.024 0.000 1.012 105 Y CA -1.765 56.362 58.100 0.045 0.000 1.068 105 Y CB 0.900 39.294 38.460 -0.110 0.000 1.249 105 Y HN -0.107 nan 8.280 nan 0.000 0.468 106 W N 0.404 121.794 121.300 0.150 0.000 3.036 106 W HA 0.600 5.260 4.660 0.000 0.000 0.337 106 W C 0.282 176.859 176.519 0.096 0.000 1.055 106 W CA -1.301 56.096 57.345 0.087 0.000 1.248 106 W CB 1.516 30.965 29.460 -0.020 0.000 1.335 106 W HN 0.803 nan 8.180 nan 0.000 0.446 107 G N 1.661 110.643 108.800 0.305 0.000 2.771 107 G HA2 0.063 4.023 3.960 0.000 0.000 0.242 107 G HA3 0.063 4.023 3.960 0.000 0.000 0.242 107 G C 0.770 175.881 174.900 0.352 0.000 1.233 107 G CA 0.146 45.410 45.100 0.274 0.000 0.858 107 G HN 0.673 nan 8.290 nan 0.000 0.591 108 Q N -0.065 119.893 119.800 0.262 0.000 2.050 108 Q HA 0.295 4.635 4.340 0.000 0.000 0.202 108 Q C 1.273 177.491 176.000 0.362 0.000 0.980 108 Q CA 0.915 56.868 55.803 0.249 0.000 0.840 108 Q CB -0.349 28.477 28.738 0.148 0.000 0.898 108 Q HN 1.671 nan 8.270 nan 0.000 0.424 109 G N -0.626 108.363 108.800 0.314 0.000 2.576 109 G HA2 0.070 4.030 3.960 0.000 0.000 0.686 109 G HA3 0.070 4.030 3.960 0.000 0.000 0.686 109 G C -0.766 174.186 174.900 0.086 0.000 1.242 109 G CA -0.540 44.669 45.100 0.182 0.000 0.819 109 G HN 0.269 nan 8.290 nan 0.000 0.655 110 T N 1.065 115.646 114.554 0.045 0.000 2.887 110 T HA 0.662 5.012 4.350 0.000 0.000 0.288 110 T C 0.156 174.859 174.700 0.004 0.000 1.021 110 T CA -0.803 61.312 62.100 0.026 0.000 1.000 110 T CB 2.202 71.092 68.868 0.038 0.000 1.034 110 T HN 0.832 nan 8.240 nan 0.000 0.467 111 L N 3.205 124.414 121.223 -0.022 0.000 2.328 111 L HA 0.375 4.715 4.340 0.000 0.000 0.280 111 L C -0.700 176.162 176.870 -0.012 0.000 1.111 111 L CA -0.346 54.475 54.840 -0.032 0.000 0.909 111 L CB 0.139 42.152 42.059 -0.077 0.000 1.277 111 L HN 0.496 nan 8.230 nan 0.000 0.433 112 V N 4.415 124.363 119.914 0.057 0.000 2.356 112 V HA 0.178 4.298 4.120 0.000 0.000 0.258 112 V C 0.287 176.420 176.094 0.066 0.000 1.065 112 V CA -0.052 62.278 62.300 0.050 0.000 0.935 112 V CB 1.394 33.239 31.823 0.036 0.000 1.061 112 V HN 0.727 nan 8.190 nan 0.000 0.484 113 T N 4.762 119.332 114.554 0.026 0.000 2.821 113 T HA 0.394 4.744 4.350 0.000 0.000 0.307 113 T C -0.232 174.513 174.700 0.075 0.000 1.034 113 T CA -0.429 61.702 62.100 0.051 0.000 0.953 113 T CB 1.247 70.120 68.868 0.009 0.000 0.968 113 T HN 0.543 nan 8.240 nan 0.000 0.462 114 V N 1.403 121.373 119.914 0.093 0.000 2.364 114 V HA 0.841 4.961 4.120 0.000 0.000 0.272 114 V C -0.172 176.000 176.094 0.130 0.000 1.036 114 V CA -0.199 62.159 62.300 0.097 0.000 0.880 114 V CB 1.084 32.951 31.823 0.074 0.000 0.991 114 V HN 0.755 nan 8.190 nan 0.000 0.460 115 S N 3.411 119.204 115.700 0.155 0.000 2.569 115 S HA 0.772 5.242 4.470 0.000 0.000 0.280 115 S C 1.140 175.799 174.600 0.098 0.000 1.111 115 S CA 0.005 58.299 58.200 0.158 0.000 0.887 115 S CB 2.034 65.408 63.200 0.289 0.000 1.095 115 S HN 1.536 nan 8.310 nan 0.000 0.476 116 A N 2.544 125.391 122.820 0.046 0.000 1.940 116 A HA 0.116 4.436 4.320 0.000 0.000 0.221 116 A C 1.314 178.886 177.584 -0.019 0.000 1.190 116 A CA 2.015 54.054 52.037 0.004 0.000 0.647 116 A CB -1.353 17.632 19.000 -0.025 0.000 0.821 116 A HN 1.253 nan 8.150 nan 0.000 0.457 117 A N -1.220 121.555 122.820 -0.076 0.000 2.409 117 A HA 0.489 4.809 4.320 0.000 0.000 0.246 117 A C 0.330 177.886 177.584 -0.047 0.000 1.099 117 A CA 0.364 52.272 52.037 -0.214 0.000 0.789 117 A CB 0.126 18.655 19.000 -0.785 0.000 1.053 117 A HN 0.372 nan 8.150 nan 0.000 0.503 118 K N -0.669 119.692 120.400 -0.065 0.000 2.340 118 K HA 0.550 4.870 4.320 0.000 0.000 0.244 118 K C -0.230 176.475 176.600 0.174 0.000 0.973 118 K CA -0.289 56.045 56.287 0.079 0.000 0.828 118 K CB 1.512 34.041 32.500 0.049 0.000 1.226 118 K HN 0.723 nan 8.250 nan 0.000 0.437 119 T N 0.589 115.288 114.554 0.241 0.000 2.855 119 T HA 0.281 4.631 4.350 0.000 0.000 0.314 119 T C -0.378 174.451 174.700 0.215 0.000 1.077 119 T CA -0.189 62.099 62.100 0.313 0.000 1.095 119 T CB 0.322 69.339 68.868 0.249 0.000 0.987 119 T HN 0.488 nan 8.240 nan 0.000 0.546 120 T N 3.616 118.301 114.554 0.219 0.000 3.483 120 T HA 0.381 4.731 4.350 0.000 0.000 0.329 120 T C -2.835 171.870 174.700 0.007 0.000 1.014 120 T CA -0.930 61.240 62.100 0.117 0.000 1.056 120 T CB 1.970 70.923 68.868 0.142 0.000 1.090 120 T HN 0.399 nan 8.240 nan 0.000 0.460 121 P HA 0.386 nan 4.420 nan 0.000 0.274 121 P C -2.854 174.385 177.300 -0.101 0.000 1.237 121 P CA -1.720 61.261 63.100 -0.199 0.000 0.793 121 P CB 0.048 31.688 31.700 -0.101 0.000 0.977 122 P HA 0.163 nan 4.420 nan 0.000 0.286 122 P C -0.514 176.724 177.300 -0.103 0.000 1.261 122 P CA -0.317 62.773 63.100 -0.016 0.000 0.821 122 P CB 0.702 32.356 31.700 -0.076 0.000 1.013 123 S N 0.893 116.526 115.700 -0.111 0.000 2.565 123 S HA 0.323 4.793 4.470 0.000 0.000 0.276 123 S C 0.259 174.510 174.600 -0.581 0.000 1.326 123 S CA -0.570 57.425 58.200 -0.340 0.000 1.045 123 S CB 0.483 63.524 63.200 -0.265 0.000 0.918 123 S HN 0.267 nan 8.310 nan 0.000 0.505 124 V N 3.556 123.021 119.914 -0.748 0.000 2.409 124 V HA 0.393 4.513 4.120 0.000 0.000 0.291 124 V C -1.463 174.266 176.094 -0.608 0.000 1.020 124 V CA -0.605 61.357 62.300 -0.563 0.000 0.848 124 V CB 0.606 32.264 31.823 -0.274 0.000 0.990 124 V HN 0.796 nan 8.190 nan 0.000 0.430 125 Y N 5.546 125.858 120.300 0.019 0.000 2.350 125 Y HA 0.520 5.070 4.550 0.000 0.000 0.338 125 Y C -2.408 173.516 175.900 0.039 0.000 0.961 125 Y CA -3.498 54.620 58.100 0.030 0.000 1.100 125 Y CB 1.875 40.357 38.460 0.036 0.000 1.179 125 Y HN 0.444 nan 8.280 nan 0.000 0.454 126 P HA 0.183 nan 4.420 nan 0.000 0.271 126 P C -0.897 176.495 177.300 0.153 0.000 1.233 126 P CA 0.119 63.315 63.100 0.159 0.000 0.764 126 P CB 0.425 32.217 31.700 0.153 0.000 0.825 127 L N 2.728 124.030 121.223 0.131 0.000 2.301 127 L HA 0.682 5.022 4.340 0.000 0.000 0.278 127 L C 0.486 177.382 176.870 0.044 0.000 1.022 127 L CA -0.741 54.154 54.840 0.092 0.000 0.854 127 L CB 1.034 43.146 42.059 0.089 0.000 1.226 127 L HN 0.265 nan 8.230 nan 0.000 0.429 128 A N 3.693 126.548 122.820 0.060 0.000 2.306 128 A HA 0.768 5.088 4.320 0.000 0.000 0.330 128 A C -1.709 175.916 177.584 0.068 0.000 1.146 128 A CA -1.414 50.657 52.037 0.056 0.000 0.827 128 A CB 0.656 19.768 19.000 0.187 0.000 1.178 128 A HN 0.581 nan 8.150 nan 0.000 0.490 129 P HA 0.128 nan 4.420 nan 0.000 0.236 129 P C 0.569 177.918 177.300 0.080 0.000 1.172 129 P CA 1.498 64.640 63.100 0.071 0.000 0.759 129 P CB -0.161 31.597 31.700 0.097 0.000 0.843 130 G N -0.491 108.367 108.800 0.097 0.000 3.429 130 G HA2 -0.122 3.838 3.960 0.000 0.000 0.605 130 G HA3 -0.122 3.838 3.960 0.000 0.000 0.605 130 G C 0.639 175.575 174.900 0.061 0.000 0.973 130 G CA -0.142 45.001 45.100 0.072 0.000 0.774 130 G HN 0.116 nan 8.290 nan 0.000 0.422 131 S N 0.043 115.779 115.700 0.059 0.000 4.159 131 S HA -0.348 4.122 4.470 0.000 0.000 0.538 131 S C 2.010 176.636 174.600 0.042 0.000 1.709 131 S CA 2.887 61.114 58.200 0.044 0.000 4.084 131 S CB -1.215 62.004 63.200 0.031 0.000 1.097 131 S HN 2.643 nan 8.310 nan 0.000 0.454 132 A N 1.722 124.563 122.820 0.036 0.000 3.249 132 A HA 0.722 5.042 4.320 0.000 0.000 0.297 132 A C 0.253 177.860 177.584 0.038 0.000 1.302 132 A CA 0.589 52.647 52.037 0.034 0.000 1.074 132 A CB -0.421 18.593 19.000 0.024 0.000 1.132 132 A HN 1.356 nan 8.150 nan 0.000 0.575 133 A N 0.552 123.404 122.820 0.053 0.000 2.587 133 A HA 0.288 4.608 4.320 0.000 0.000 0.233 133 A C 0.672 178.285 177.584 0.047 0.000 1.049 133 A CA 0.374 52.447 52.037 0.059 0.000 0.754 133 A CB 0.053 19.108 19.000 0.092 0.000 0.977 133 A HN 0.677 nan 8.150 nan 0.000 0.509 134 Q N 0.254 120.079 119.800 0.042 0.000 2.312 134 Q HA 0.600 4.940 4.340 0.000 0.000 0.236 134 Q C 0.021 176.051 176.000 0.049 0.000 0.965 134 Q CA 0.583 56.408 55.803 0.038 0.000 0.894 134 Q CB 1.085 29.840 28.738 0.028 0.000 1.225 134 Q HN 0.892 nan 8.270 nan 0.000 0.478 135 T N 0.110 114.692 114.554 0.046 0.000 2.909 135 T HA 0.815 5.166 4.350 0.000 0.000 0.299 135 T C -0.686 174.037 174.700 0.039 0.000 1.073 135 T CA -0.899 61.233 62.100 0.053 0.000 0.999 135 T CB 1.341 70.253 68.868 0.073 0.000 1.098 135 T HN 0.655 nan 8.240 nan 0.000 0.477 136 N N 0.103 118.825 118.700 0.037 0.000 3.600 136 N HA 0.461 5.201 4.740 0.000 0.000 0.351 136 N C 1.265 176.792 175.510 0.029 0.000 1.614 136 N CA -0.586 52.481 53.050 0.028 0.000 0.664 136 N CB -0.026 38.475 38.487 0.023 0.000 2.485 136 N HN 0.491 nan 8.380 nan 0.000 0.629 137 S N -1.128 114.585 115.700 0.022 0.000 2.383 137 S HA 0.009 4.479 4.470 0.000 0.000 0.229 137 S C 0.414 175.028 174.600 0.024 0.000 1.030 137 S CA 1.296 59.508 58.200 0.020 0.000 1.002 137 S CB -0.245 62.964 63.200 0.014 0.000 0.829 137 S HN 0.367 nan 8.310 nan 0.000 0.467 138 M N 0.613 120.227 119.600 0.023 0.000 2.705 138 M HA 0.609 5.089 4.480 0.000 0.000 0.311 138 M C -0.521 175.797 176.300 0.029 0.000 1.214 138 M CA -1.210 54.100 55.300 0.017 0.000 0.920 138 M CB 1.501 34.103 32.600 0.004 0.000 1.687 138 M HN -0.033 nan 8.290 nan 0.000 0.481 139 V N 0.137 120.062 119.914 0.019 0.000 2.960 139 V HA 0.713 4.833 4.120 0.000 0.000 0.315 139 V C -0.731 175.318 176.094 -0.075 0.000 1.087 139 V CA -0.386 61.915 62.300 0.001 0.000 0.982 139 V CB 2.672 34.536 31.823 0.069 0.000 1.039 139 V HN 0.902 nan 8.190 nan 0.000 0.437 140 T N 5.719 120.217 114.554 -0.094 0.000 2.792 140 T HA 0.700 5.050 4.350 0.000 0.000 0.280 140 T C -0.428 174.150 174.700 -0.204 0.000 0.990 140 T CA -0.165 61.852 62.100 -0.137 0.000 0.960 140 T CB 1.011 69.842 68.868 -0.062 0.000 0.939 140 T HN 0.461 nan 8.240 nan 0.000 0.439 141 L N 1.456 122.496 121.223 -0.304 0.000 2.305 141 L HA 1.077 5.417 4.340 0.000 0.000 0.261 141 L C 0.737 177.536 176.870 -0.119 0.000 1.100 141 L CA -1.124 53.547 54.840 -0.280 0.000 1.073 141 L CB 0.810 42.561 42.059 -0.513 0.000 1.656 141 L HN 0.833 nan 8.230 nan 0.000 0.536 142 G N -1.676 107.170 108.800 0.076 0.000 2.343 142 G HA2 0.328 4.288 3.960 0.000 0.000 0.289 142 G HA3 0.328 4.288 3.960 0.000 0.000 0.289 142 G C -2.243 172.872 174.900 0.358 0.000 1.295 142 G CA -0.543 44.761 45.100 0.340 0.000 0.869 142 G HN 0.659 nan 8.290 nan 0.000 0.522 143 c N -0.436 118.373 118.600 0.348 0.000 2.507 143 c HA 0.816 5.386 4.570 0.000 0.000 0.319 143 c C -0.617 173.568 174.090 0.158 0.000 1.208 143 c CA -0.626 55.816 56.329 0.188 0.000 1.619 143 c CB 1.077 43.611 42.510 0.039 0.000 2.230 143 c HN 0.715 nan 8.230 nan 0.000 0.492 144 L N 3.851 125.158 121.223 0.140 0.000 2.305 144 L HA 0.683 5.023 4.340 0.000 0.000 0.284 144 L C -0.275 176.632 176.870 0.061 0.000 1.013 144 L CA -0.095 54.836 54.840 0.153 0.000 0.819 144 L CB 1.573 43.778 42.059 0.244 0.000 1.227 144 L HN 0.533 nan 8.230 nan 0.000 0.417 145 V N 5.079 125.031 119.914 0.063 0.000 2.327 145 V HA 0.529 4.649 4.120 0.000 0.000 0.272 145 V C -0.531 175.642 176.094 0.131 0.000 1.019 145 V CA -0.655 61.642 62.300 -0.005 0.000 0.814 145 V CB 1.127 32.913 31.823 -0.061 0.000 1.040 145 V HN 0.854 nan 8.190 nan 0.000 0.440 146 K N 5.083 125.541 120.400 0.097 0.000 2.159 146 K HA 0.708 5.028 4.320 0.000 0.000 0.266 146 K C 0.720 177.437 176.600 0.195 0.000 0.975 146 K CA 0.336 56.731 56.287 0.179 0.000 0.865 146 K CB 1.332 33.959 32.500 0.212 0.000 1.087 146 K HN 1.643 nan 8.250 nan 0.000 0.446 147 G N 3.983 112.898 108.800 0.191 0.000 2.372 147 G HA2 -0.276 3.684 3.960 0.000 0.000 0.290 147 G HA3 -0.276 3.684 3.960 0.000 0.000 0.290 147 G C -0.635 174.357 174.900 0.152 0.000 0.965 147 G CA 0.958 46.127 45.100 0.115 0.000 1.263 147 G HN 0.622 nan 8.290 nan 0.000 0.498 148 Y N -1.480 118.889 120.300 0.116 0.000 2.488 148 Y HA 0.873 5.423 4.550 0.000 0.000 0.325 148 Y C -0.215 175.885 175.900 0.334 0.000 1.204 148 Y CA -3.434 54.696 58.100 0.050 0.000 1.229 148 Y CB 1.301 39.678 38.460 -0.139 0.000 1.274 148 Y HN 0.401 nan 8.280 nan 0.000 0.493 149 F N 3.395 123.493 119.950 0.246 0.000 2.622 149 F HA 0.575 5.102 4.527 0.000 0.000 0.318 149 F C -2.962 173.096 175.800 0.430 0.000 1.135 149 F CA -1.858 56.346 58.000 0.340 0.000 1.015 149 F CB 2.324 41.414 39.000 0.150 0.000 1.275 149 F HN 0.446 nan 8.300 nan 0.000 0.457 150 P HA 0.319 nan 4.420 nan 0.000 0.340 150 P C -0.950 176.238 177.300 -0.186 0.000 1.299 150 P CA -0.023 62.496 63.100 -0.969 0.000 0.813 150 P CB 1.553 32.599 31.700 -1.089 0.000 1.911 151 E N -0.353 119.616 120.200 -0.385 0.000 2.292 151 E HA 0.388 4.738 4.350 0.000 0.000 0.258 151 E C -1.917 174.531 176.600 -0.254 0.000 1.115 151 E CA -1.652 54.586 56.400 -0.271 0.000 0.929 151 E CB 0.366 29.826 29.700 -0.399 0.000 1.161 151 E HN 0.387 nan 8.360 nan 0.000 0.453 152 P HA 0.224 nan 4.420 nan 0.000 0.289 152 P C -1.216 175.961 177.300 -0.206 0.000 1.300 152 P CA -0.538 62.463 63.100 -0.166 0.000 0.828 152 P CB 1.058 32.684 31.700 -0.123 0.000 1.235 153 V N -0.005 119.780 119.914 -0.215 0.000 2.487 153 V HA 0.448 4.568 4.120 0.000 0.000 0.298 153 V C -0.468 175.520 176.094 -0.177 0.000 1.028 153 V CA -0.480 61.660 62.300 -0.268 0.000 0.860 153 V CB 1.236 32.750 31.823 -0.516 0.000 0.991 153 V HN 0.706 nan 8.190 nan 0.000 0.427 154 T N 4.466 118.936 114.554 -0.140 0.000 2.727 154 T HA 0.468 4.818 4.350 0.000 0.000 0.295 154 T C -0.248 174.382 174.700 -0.117 0.000 0.915 154 T CA -0.251 61.787 62.100 -0.103 0.000 1.066 154 T CB 0.917 69.736 68.868 -0.082 0.000 0.891 154 T HN 1.057 nan 8.240 nan 0.000 0.516 155 V N 4.370 124.220 119.914 -0.106 0.000 2.398 155 V HA 0.790 4.910 4.120 0.000 0.000 0.286 155 V C 0.004 176.015 176.094 -0.138 0.000 1.026 155 V CA -0.053 62.155 62.300 -0.154 0.000 0.868 155 V CB 1.222 32.955 31.823 -0.151 0.000 0.982 155 V HN 1.255 nan 8.190 nan 0.000 0.443 156 T N 2.528 116.949 114.554 -0.222 0.000 2.773 156 T HA 0.693 5.043 4.350 0.000 0.000 0.278 156 T C -1.277 173.196 174.700 -0.378 0.000 1.011 156 T CA -0.752 61.255 62.100 -0.156 0.000 1.014 156 T CB 1.728 70.572 68.868 -0.040 0.000 1.293 156 T HN 0.682 nan 8.240 nan 0.000 0.554 157 W N 0.816 122.098 121.300 -0.029 0.000 2.499 157 W HA 0.603 5.263 4.660 0.000 0.000 0.320 157 W C -0.365 176.146 176.519 -0.014 0.000 1.010 157 W CA -0.282 57.048 57.345 -0.025 0.000 1.267 157 W CB 0.477 29.915 29.460 -0.036 0.000 1.316 157 W HN 1.009 nan 8.180 nan 0.000 0.431 158 N N 2.415 121.219 118.700 0.174 0.000 2.441 158 N HA -0.193 4.548 4.740 0.000 0.000 0.292 158 N C 0.091 175.642 175.510 0.068 0.000 1.378 158 N CA 0.543 53.664 53.050 0.118 0.000 0.651 158 N CB -0.159 38.413 38.487 0.142 0.000 0.926 158 N HN 0.480 nan 8.380 nan 0.000 0.517 159 S N 1.331 117.046 115.700 0.025 0.000 3.368 159 S HA -0.064 4.406 4.470 0.000 0.000 0.127 159 S C 1.612 176.225 174.600 0.020 0.000 0.284 159 S CA 1.083 59.285 58.200 0.003 0.000 1.420 159 S CB -1.162 62.036 63.200 -0.004 0.000 0.683 159 S HN 1.145 nan 8.310 nan 0.000 0.215 160 G N -0.456 108.371 108.800 0.045 0.000 2.141 160 G HA2 -0.311 3.649 3.960 0.000 0.000 0.242 160 G HA3 -0.311 3.649 3.960 0.000 0.000 0.242 160 G C 0.817 175.753 174.900 0.059 0.000 0.982 160 G CA 0.310 45.443 45.100 0.055 0.000 0.662 160 G HN 0.631 nan 8.290 nan 0.000 0.527 161 S N -0.670 115.071 115.700 0.068 0.000 2.327 161 S HA 0.228 4.698 4.470 0.000 0.000 0.213 161 S C 1.265 175.900 174.600 0.059 0.000 1.032 161 S CA 0.302 58.535 58.200 0.054 0.000 0.960 161 S CB -0.019 63.212 63.200 0.051 0.000 0.900 161 S HN 0.476 nan 8.310 nan 0.000 0.469 162 L N 2.831 124.108 121.223 0.089 0.000 2.513 162 L HA 0.061 4.401 4.340 0.000 0.000 0.272 162 L C 0.181 177.090 176.870 0.064 0.000 1.187 162 L CA 0.380 55.256 54.840 0.061 0.000 0.895 162 L CB 0.622 42.729 42.059 0.080 0.000 1.147 162 L HN 0.438 nan 8.230 nan 0.000 0.483 163 S N -0.220 115.475 115.700 -0.009 0.000 2.423 163 S HA 0.017 4.488 4.470 0.000 0.000 0.243 163 S C 0.252 174.805 174.600 -0.077 0.000 0.939 163 S CA -0.489 57.699 58.200 -0.020 0.000 1.552 163 S CB 0.089 63.297 63.200 0.014 0.000 1.245 163 S HN 0.438 nan 8.310 nan 0.000 0.635 164 S N 2.066 117.715 115.700 -0.084 0.000 2.474 164 S HA 0.541 5.011 4.470 0.000 0.000 0.276 164 S C 1.016 175.523 174.600 -0.155 0.000 1.227 164 S CA 0.759 58.898 58.200 -0.102 0.000 1.050 164 S CB 0.380 63.540 63.200 -0.067 0.000 0.939 164 S HN 1.593 nan 8.310 nan 0.000 0.490 165 G N 2.844 111.530 108.800 -0.189 0.000 2.351 165 G HA2 -0.172 3.788 3.960 0.000 0.000 0.297 165 G HA3 -0.172 3.788 3.960 0.000 0.000 0.297 165 G C -0.065 174.613 174.900 -0.369 0.000 1.054 165 G CA 0.261 45.212 45.100 -0.249 0.000 1.123 165 G HN 1.332 nan 8.290 nan 0.000 0.512 166 V N -2.067 117.567 119.914 -0.466 0.000 2.667 166 V HA 0.882 5.002 4.120 0.000 0.000 0.308 166 V C -0.042 175.632 176.094 -0.699 0.000 1.048 166 V CA -1.495 60.528 62.300 -0.462 0.000 0.928 166 V CB 2.081 33.761 31.823 -0.239 0.000 1.004 166 V HN 0.406 nan 8.190 nan 0.000 0.444 167 H N 1.587 120.562 119.070 -0.159 0.000 2.970 167 H HA 0.429 4.985 4.556 0.000 0.000 0.315 167 H C -0.613 174.519 175.328 -0.327 0.000 0.992 167 H CA -0.369 55.475 56.048 -0.340 0.000 1.363 167 H CB 1.844 31.288 29.762 -0.529 0.000 1.532 167 H HN 0.781 nan 8.280 nan 0.000 0.514 168 T N 4.742 119.216 114.554 -0.134 0.000 2.749 168 T HA 0.250 4.600 4.350 0.000 0.000 0.295 168 T C 0.432 175.039 174.700 -0.155 0.000 0.936 168 T CA -0.258 61.828 62.100 -0.023 0.000 1.060 168 T CB -0.033 68.864 68.868 0.048 0.000 0.904 168 T HN 0.180 nan 8.240 nan 0.000 0.500 169 F N 3.956 123.978 119.950 0.122 0.000 2.371 169 F HA 0.393 4.920 4.527 0.000 0.000 0.329 169 F C -1.656 174.198 175.800 0.090 0.000 1.107 169 F CA -2.544 55.516 58.000 0.100 0.000 1.137 169 F CB 0.142 39.197 39.000 0.091 0.000 1.214 169 F HN 0.351 nan 8.300 nan 0.000 0.536 170 P HA 0.136 nan 4.420 nan 0.000 0.269 170 P C -0.681 176.742 177.300 0.206 0.000 1.209 170 P CA -0.246 62.957 63.100 0.171 0.000 0.776 170 P CB 0.471 32.253 31.700 0.137 0.000 0.876 171 A N 2.336 125.263 122.820 0.178 0.000 2.387 171 A HA 0.445 4.765 4.320 0.000 0.000 0.251 171 A C -0.331 177.418 177.584 0.276 0.000 1.113 171 A CA 0.102 52.284 52.037 0.241 0.000 0.794 171 A CB -0.032 19.061 19.000 0.154 0.000 1.069 171 A HN 0.390 nan 8.150 nan 0.000 0.506 172 V N -0.236 119.879 119.914 0.335 0.000 2.777 172 V HA 0.363 4.483 4.120 0.000 0.000 0.306 172 V C -0.495 175.683 176.094 0.141 0.000 1.112 172 V CA -0.447 61.989 62.300 0.226 0.000 0.917 172 V CB 1.384 33.283 31.823 0.128 0.000 1.018 172 V HN 0.797 nan 8.190 nan 0.000 0.426 173 L N 3.105 124.326 121.223 -0.005 0.000 2.265 173 L HA 0.470 4.810 4.340 0.000 0.000 0.288 173 L C 0.436 177.219 176.870 -0.145 0.000 1.058 173 L CA 0.259 54.938 54.840 -0.269 0.000 0.809 173 L CB 1.655 43.527 42.059 -0.311 0.000 1.179 173 L HN 0.905 nan 8.230 nan 0.000 0.429 174 Q N 1.391 121.101 119.800 -0.151 0.000 3.082 174 Q HA 0.145 4.485 4.340 0.000 0.000 0.213 174 Q C 0.625 176.553 176.000 -0.120 0.000 1.170 174 Q CA 0.000 55.744 55.803 -0.099 0.000 0.316 174 Q CB 0.652 29.356 28.738 -0.057 0.000 5.820 174 Q HN 0.654 nan 8.270 nan 0.000 0.315 175 S N 2.276 117.919 115.700 -0.096 0.000 3.772 175 S HA -0.064 4.406 4.470 0.000 0.000 0.191 175 S C -0.528 173.984 174.600 -0.147 0.000 1.060 175 S CA 0.517 58.658 58.200 -0.098 0.000 1.051 175 S CB -1.608 61.551 63.200 -0.068 0.000 1.578 175 S HN 0.641 nan 8.310 nan 0.000 0.481 176 D N 1.157 121.447 120.400 -0.182 0.000 2.963 176 D HA -0.244 4.397 4.640 0.000 0.000 0.205 176 D C -0.380 175.734 176.300 -0.310 0.000 1.267 176 D CA 0.731 54.563 54.000 -0.279 0.000 0.649 176 D CB -1.238 39.372 40.800 -0.318 0.000 0.934 176 D HN 0.607 nan 8.370 nan 0.000 0.390 177 L N 0.127 121.198 121.223 -0.254 0.000 2.465 177 L HA 0.402 4.742 4.340 0.000 0.000 0.257 177 L C -1.103 175.628 176.870 -0.232 0.000 0.988 177 L CA -1.194 53.539 54.840 -0.178 0.000 0.827 177 L CB 2.008 44.021 42.059 -0.077 0.000 1.397 177 L HN -0.009 nan 8.230 nan 0.000 0.410 178 Y N 0.794 120.942 120.300 -0.252 0.000 2.342 178 Y HA 0.417 4.967 4.550 0.000 0.000 0.338 178 Y C 0.363 176.057 175.900 -0.344 0.000 0.965 178 Y CA -0.253 57.562 58.100 -0.474 0.000 1.159 178 Y CB 1.951 39.727 38.460 -1.140 0.000 1.157 178 Y HN 0.321 nan 8.280 nan 0.000 0.486 179 T N 5.179 119.837 114.554 0.172 0.000 2.888 179 T HA 0.743 5.093 4.350 0.000 0.000 0.284 179 T C -1.583 173.305 174.700 0.313 0.000 1.017 179 T CA -0.589 61.662 62.100 0.252 0.000 1.022 179 T CB 0.775 69.737 68.868 0.158 0.000 1.013 179 T HN 0.532 nan 8.240 nan 0.000 0.465 180 L N 2.923 124.330 121.223 0.307 0.000 2.565 180 L HA 0.642 4.982 4.340 0.000 0.000 0.261 180 L C -0.793 176.207 176.870 0.217 0.000 0.932 180 L CA -0.337 54.669 54.840 0.276 0.000 0.878 180 L CB 2.046 44.282 42.059 0.295 0.000 1.333 180 L HN 0.726 nan 8.230 nan 0.000 0.409 181 S N 1.980 117.830 115.700 0.251 0.000 2.568 181 S HA 0.861 5.331 4.470 0.000 0.000 0.302 181 S C -0.662 174.207 174.600 0.447 0.000 1.082 181 S CA -0.691 57.669 58.200 0.268 0.000 1.009 181 S CB 1.900 65.172 63.200 0.121 0.000 1.069 181 S HN 0.631 nan 8.310 nan 0.000 0.500 182 S N 1.229 117.177 115.700 0.414 0.000 2.672 182 S HA 0.628 5.098 4.470 0.000 0.000 0.291 182 S C -0.019 174.881 174.600 0.499 0.000 1.145 182 S CA -0.489 58.009 58.200 0.496 0.000 1.013 182 S CB 1.136 64.619 63.200 0.471 0.000 1.017 182 S HN 1.115 nan 8.310 nan 0.000 0.487 183 S N 3.578 119.548 115.700 0.450 0.000 2.546 183 S HA 0.855 5.325 4.470 0.000 0.000 0.265 183 S C 0.013 174.536 174.600 -0.129 0.000 1.190 183 S CA -0.215 58.109 58.200 0.207 0.000 1.014 183 S CB 1.131 64.486 63.200 0.258 0.000 1.087 183 S HN 1.652 nan 8.310 nan 0.000 0.525 184 V N -0.373 119.328 119.914 -0.355 0.000 2.769 184 V HA 0.422 4.542 4.120 0.000 0.000 0.247 184 V C -1.655 174.157 176.094 -0.469 0.000 1.794 184 V CA -0.166 61.710 62.300 -0.707 0.000 0.860 184 V CB 1.255 32.023 31.823 -1.760 0.000 1.327 184 V HN 1.209 nan 8.190 nan 0.000 0.476 185 T N 5.870 120.219 114.554 -0.343 0.000 2.937 185 T HA 0.672 5.022 4.350 0.000 0.000 0.297 185 T C -0.620 173.982 174.700 -0.164 0.000 0.991 185 T CA 0.086 62.061 62.100 -0.208 0.000 0.990 185 T CB 1.443 70.242 68.868 -0.115 0.000 0.991 185 T HN 1.584 nan 8.240 nan 0.000 0.440 186 V N 2.112 121.950 119.914 -0.127 0.000 2.919 186 V HA 0.875 4.995 4.120 0.000 0.000 0.316 186 V C -3.012 173.077 176.094 -0.008 0.000 1.077 186 V CA -3.319 58.945 62.300 -0.059 0.000 0.977 186 V CB 1.675 33.481 31.823 -0.028 0.000 1.039 186 V HN 0.490 nan 8.190 nan 0.000 0.441 187 P HA 0.197 nan 4.420 nan 0.000 0.271 187 P C 1.059 178.397 177.300 0.063 0.000 1.220 187 P CA 0.516 63.633 63.100 0.029 0.000 0.768 187 P CB 1.135 32.849 31.700 0.023 0.000 0.848 188 S N 2.661 118.401 115.700 0.067 0.000 2.381 188 S HA -0.265 4.205 4.470 0.000 0.000 0.230 188 S C 1.759 176.414 174.600 0.092 0.000 1.052 188 S CA 2.145 60.403 58.200 0.097 0.000 1.068 188 S CB -1.870 61.370 63.200 0.068 0.000 0.918 188 S HN 0.501 nan 8.310 nan 0.000 0.448 189 S N 1.633 117.368 115.700 0.058 0.000 2.461 189 S HA -0.135 4.335 4.470 0.000 0.000 0.246 189 S C 1.814 176.445 174.600 0.051 0.000 1.007 189 S CA 1.513 59.738 58.200 0.041 0.000 0.976 189 S CB -1.377 61.840 63.200 0.029 0.000 0.763 189 S HN 0.969 nan 8.310 nan 0.000 0.508 190 T N -4.829 109.780 114.554 0.092 0.000 3.001 190 T HA 0.261 4.612 4.350 0.000 0.000 0.251 190 T C -0.283 174.528 174.700 0.185 0.000 1.040 190 T CA -0.576 61.589 62.100 0.109 0.000 0.985 190 T CB -0.187 68.743 68.868 0.103 0.000 1.011 190 T HN 0.532 nan 8.240 nan 0.000 0.509 191 W N 2.964 124.267 121.300 0.005 0.000 2.839 191 W HA 0.562 5.222 4.660 0.000 0.000 0.334 191 W C -2.627 173.901 176.519 0.014 0.000 1.064 191 W CA -2.311 55.041 57.345 0.012 0.000 1.236 191 W CB 2.232 31.698 29.460 0.010 0.000 1.405 191 W HN -0.200 nan 8.180 nan 0.000 0.478 192 P HA 0.037 nan 4.420 nan 0.000 0.243 192 P C 0.944 177.993 177.300 -0.417 0.000 1.672 192 P CA 0.372 62.737 63.100 -1.224 0.000 1.000 192 P CB 0.628 31.512 31.700 -1.361 0.000 1.562 193 S N 1.195 116.768 115.700 -0.211 0.000 2.523 193 S HA -0.186 4.285 4.470 0.000 0.000 0.226 193 S C 0.857 175.425 174.600 -0.053 0.000 1.062 193 S CA 1.063 59.205 58.200 -0.097 0.000 1.207 193 S CB -0.717 62.461 63.200 -0.037 0.000 1.151 193 S HN 0.215 nan 8.310 nan 0.000 0.408 194 E N 0.853 121.057 120.200 0.007 0.000 2.392 194 E HA 0.337 4.688 4.350 0.000 0.000 0.259 194 E C -0.181 176.474 176.600 0.093 0.000 1.108 194 E CA 0.118 56.545 56.400 0.044 0.000 0.916 194 E CB 0.980 30.719 29.700 0.064 0.000 0.989 194 E HN 0.479 nan 8.360 nan 0.000 0.432 195 T N 0.745 115.370 114.554 0.118 0.000 2.882 195 T HA 0.416 4.766 4.350 0.000 0.000 0.287 195 T C -1.053 173.808 174.700 0.267 0.000 0.992 195 T CA -0.762 61.457 62.100 0.198 0.000 1.076 195 T CB 0.705 69.652 68.868 0.132 0.000 0.961 195 T HN 0.242 nan 8.240 nan 0.000 0.490 196 V N 4.747 124.894 119.914 0.387 0.000 2.380 196 V HA 0.645 4.765 4.120 0.000 0.000 0.286 196 V C -0.170 176.104 176.094 0.299 0.000 1.015 196 V CA -0.400 62.079 62.300 0.298 0.000 0.834 196 V CB 1.180 33.136 31.823 0.222 0.000 1.009 196 V HN 1.016 nan 8.190 nan 0.000 0.428 197 T N 5.482 120.178 114.554 0.237 0.000 2.918 197 T HA 0.476 4.826 4.350 0.000 0.000 0.283 197 T C 0.034 174.744 174.700 0.016 0.000 1.001 197 T CA -0.052 62.128 62.100 0.133 0.000 1.041 197 T CB 1.226 70.129 68.868 0.057 0.000 1.028 197 T HN 1.250 nan 8.240 nan 0.000 0.511 198 c N 3.886 122.318 118.600 -0.279 0.000 2.319 198 c HA 0.557 5.128 4.570 0.000 0.000 0.323 198 c C -0.380 173.442 174.090 -0.447 0.000 1.277 198 c CA -1.187 54.666 56.329 -0.794 0.000 1.517 198 c CB -0.567 41.202 42.510 -1.236 0.000 2.206 198 c HN 0.814 nan 8.230 nan 0.000 0.486 199 N N 5.174 123.624 118.700 -0.418 0.000 2.500 199 N HA 0.363 5.103 4.740 0.000 0.000 0.236 199 N C -0.316 175.043 175.510 -0.252 0.000 1.022 199 N CA -0.226 52.671 53.050 -0.254 0.000 0.935 199 N CB 1.515 39.898 38.487 -0.173 0.000 1.147 199 N HN 0.746 nan 8.380 nan 0.000 0.512 200 V N -0.507 119.278 119.914 -0.215 0.000 2.439 200 V HA 0.903 5.023 4.120 0.000 0.000 0.282 200 V C 0.330 176.343 176.094 -0.135 0.000 1.039 200 V CA -1.045 61.142 62.300 -0.189 0.000 0.913 200 V CB 0.912 32.621 31.823 -0.190 0.000 0.983 200 V HN 0.702 nan 8.190 nan 0.000 0.460 201 A N 3.284 126.031 122.820 -0.121 0.000 2.435 201 A HA 0.857 5.177 4.320 0.000 0.000 0.304 201 A C -0.900 176.654 177.584 -0.051 0.000 1.064 201 A CA -0.520 51.471 52.037 -0.077 0.000 0.727 201 A CB 1.729 20.686 19.000 -0.072 0.000 1.284 201 A HN 1.309 nan 8.150 nan 0.000 0.415 202 H N 1.792 120.781 119.070 -0.135 0.000 3.188 202 H HA 0.434 4.990 4.556 0.000 0.000 0.325 202 H C -3.477 171.810 175.328 -0.070 0.000 1.033 202 H CA -1.230 54.738 56.048 -0.133 0.000 1.443 202 H CB 2.403 32.055 29.762 -0.184 0.000 1.968 202 H HN 0.434 nan 8.280 nan 0.000 0.449 203 P HA 0.502 nan 4.420 nan 0.000 0.296 203 P C -0.724 176.559 177.300 -0.028 0.000 1.301 203 P CA 0.257 63.327 63.100 -0.051 0.000 0.862 203 P CB 1.693 33.352 31.700 -0.069 0.000 1.046 204 A N 1.936 124.806 122.820 0.083 0.000 3.907 204 A HA -0.085 4.236 4.320 0.000 0.000 0.225 204 A C 1.066 178.740 177.584 0.150 0.000 1.241 204 A CA 0.250 52.400 52.037 0.189 0.000 0.823 204 A CB -2.610 16.648 19.000 0.429 0.000 0.969 204 A HN 0.479 nan 8.150 nan 0.000 0.506 205 S N 0.466 116.213 115.700 0.078 0.000 2.865 205 S HA -0.012 4.458 4.470 0.000 0.000 0.268 205 S C 0.854 175.479 174.600 0.041 0.000 0.997 205 S CA 1.107 59.335 58.200 0.048 0.000 1.056 205 S CB -1.187 62.029 63.200 0.026 0.000 0.799 205 S HN 1.483 nan 8.310 nan 0.000 0.536 206 S N 1.505 117.244 115.700 0.065 0.000 2.564 206 S HA 0.419 4.889 4.470 0.000 0.000 0.278 206 S C 0.464 175.061 174.600 -0.005 0.000 1.333 206 S CA -0.071 58.139 58.200 0.017 0.000 1.048 206 S CB 1.451 64.641 63.200 -0.017 0.000 0.900 206 S HN 0.643 nan 8.310 nan 0.000 0.505 207 T N -1.561 112.974 114.554 -0.031 0.000 3.365 207 T HA 0.503 4.854 4.350 0.000 0.000 0.290 207 T C -0.496 174.166 174.700 -0.064 0.000 0.941 207 T CA -0.739 61.331 62.100 -0.049 0.000 1.522 207 T CB -0.271 68.573 68.868 -0.039 0.000 0.865 207 T HN 0.742 nan 8.240 nan 0.000 0.572 208 K N 1.479 121.827 120.400 -0.087 0.000 2.368 208 K HA 0.693 5.013 4.320 0.000 0.000 0.282 208 K C -0.088 176.449 176.600 -0.105 0.000 1.035 208 K CA -0.414 55.817 56.287 -0.093 0.000 0.973 208 K CB 1.211 33.640 32.500 -0.119 0.000 0.957 208 K HN 0.665 nan 8.250 nan 0.000 0.474 209 V N 3.597 123.460 119.914 -0.084 0.000 2.313 209 V HA 0.346 4.466 4.120 0.000 0.000 0.278 209 V C -1.138 174.913 176.094 -0.072 0.000 1.017 209 V CA -0.416 61.831 62.300 -0.089 0.000 0.823 209 V CB 0.975 32.763 31.823 -0.059 0.000 1.010 209 V HN 1.049 nan 8.190 nan 0.000 0.443 210 D N 4.170 124.513 120.400 -0.096 0.000 2.780 210 D HA 0.390 5.030 4.640 0.000 0.000 0.242 210 D C -0.541 175.746 176.300 -0.021 0.000 1.135 210 D CA -0.584 53.385 54.000 -0.051 0.000 0.859 210 D CB 1.795 42.557 40.800 -0.063 0.000 1.530 210 D HN 0.337 nan 8.370 nan 0.000 0.493 211 K N 2.514 122.943 120.400 0.049 0.000 2.360 211 K HA 0.385 4.706 4.320 0.000 0.000 0.235 211 K C -0.383 176.328 176.600 0.185 0.000 1.077 211 K CA -0.574 55.781 56.287 0.112 0.000 1.035 211 K CB 0.394 32.963 32.500 0.114 0.000 1.623 211 K HN 0.496 nan 8.250 nan 0.000 0.462 212 K N 3.529 124.048 120.400 0.198 0.000 2.513 212 K HA -0.061 4.259 4.320 0.000 0.000 0.275 212 K C -0.256 176.626 176.600 0.470 0.000 1.025 212 K CA 0.828 57.242 56.287 0.212 0.000 1.125 212 K CB -0.184 32.332 32.500 0.027 0.000 0.843 212 K HN 0.613 nan 8.250 nan 0.000 0.486 213 I N 2.358 123.224 120.570 0.494 0.000 2.722 213 I HA 0.223 4.393 4.170 0.000 0.000 0.295 213 I C -0.283 176.081 176.117 0.412 0.000 1.161 213 I CA -1.139 60.429 61.300 0.447 0.000 1.032 213 I CB 2.427 40.561 38.000 0.224 0.000 1.244 213 I HN 0.421 nan 8.210 nan 0.000 0.421 214 V N 7.734 127.764 119.914 0.195 0.000 2.673 214 V HA 0.113 4.233 4.120 0.000 0.000 0.303 214 V C -1.946 174.214 176.094 0.110 0.000 1.046 214 V CA -0.506 61.861 62.300 0.112 0.000 1.126 214 V CB 0.487 32.206 31.823 -0.173 0.000 0.934 214 V HN 0.564 nan 8.190 nan 0.000 0.487 215 P HA 0.411 nan 4.420 nan 0.000 0.293 215 P C -0.748 176.583 177.300 0.052 0.000 1.291 215 P CA -0.977 62.174 63.100 0.086 0.000 0.867 215 P CB 0.810 32.568 31.700 0.098 0.000 1.074 216 R N 2.606 123.130 120.500 0.039 0.000 2.351 216 R HA 0.172 4.512 4.340 0.000 0.000 0.318 216 R C -0.263 176.049 176.300 0.021 0.000 1.055 216 R CA 0.644 56.759 56.100 0.025 0.000 0.968 216 R CB -0.627 29.686 30.300 0.022 0.000 0.974 216 R HN 0.613 nan 8.270 nan 0.000 0.439 217 D N 0.000 120.410 120.400 0.016 0.000 6.856 217 D HA 0.000 4.640 4.640 0.000 0.000 0.175 217 D CA 0.000 54.008 54.000 0.014 0.000 0.868 217 D CB 0.000 40.807 40.800 0.012 0.000 0.688 217 D HN 0.000 nan 8.370 nan 0.000 0.683