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 3mo3_1_A DATA FIRST_RESID 16 DATA SEQUENCE VVGGTEAQRN SWPSQISLQY SSWAHTCGGT LIRQNWVMTA AHCVDRELTR DATA SEQUENCE VVVGEHNLNQ NNGTEQYVGV QKIVVHPYWN TDDAGYDIAL LRLAQSVTLN DATA SEQUENCE SYVQLGVLPR AGTILANNSP cYITGWGLTR XTNGQLAQTL QQAYLPTVDY DATA SEQUENCE AICSSYWGST VKNSMVCAGG DGRSGCQGDS GGPLHcLVNG QYAVHGVTSF DATA SEQUENCE VRLGCVTRKP TVFTRVSAYI SWINNVIASN 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 16 V HA 0.000 nan 4.120 nan 0.000 0.244 16 V C 0.000 176.120 176.094 0.043 0.000 1.182 16 V CA 0.000 62.323 62.300 0.039 0.000 1.235 16 V CB 0.000 31.831 31.823 0.013 0.000 1.184 17 V N 3.416 123.360 119.914 0.049 0.000 2.509 17 V HA 0.710 5.037 4.120 0.346 0.000 0.284 17 V C 1.284 177.409 176.094 0.052 0.000 1.047 17 V CA 0.985 63.314 62.300 0.048 0.000 0.952 17 V CB 1.283 33.134 31.823 0.047 0.000 0.988 17 V HN 1.629 nan 8.190 nan 0.000 0.469 18 G N 3.539 112.369 108.800 0.049 0.000 2.198 18 G HA2 -0.142 4.025 3.960 0.346 0.000 0.260 18 G HA3 -0.142 4.025 3.960 0.346 0.000 0.260 18 G C 0.439 175.380 174.900 0.069 0.000 1.025 18 G CA 0.118 45.251 45.100 0.056 0.000 0.769 18 G HN 1.312 nan 8.290 nan 0.000 0.507 19 G N -1.171 107.666 108.800 0.062 0.000 2.531 19 G HA2 0.906 5.073 3.960 0.346 0.000 0.313 19 G HA3 0.906 5.073 3.960 0.346 0.000 0.313 19 G C 0.176 175.117 174.900 0.069 0.000 1.238 19 G CA 0.506 45.649 45.100 0.073 0.000 0.994 19 G HN 1.397 nan 8.290 nan 0.000 0.493 20 T N -2.659 111.943 114.554 0.079 0.000 2.906 20 T HA 0.539 5.097 4.350 0.346 0.000 0.295 20 T C -0.502 174.230 174.700 0.053 0.000 1.061 20 T CA -0.731 61.410 62.100 0.069 0.000 1.000 20 T CB 2.255 71.176 68.868 0.089 0.000 1.103 20 T HN 0.558 nan 8.240 nan 0.000 0.486 21 E N 0.935 121.164 120.200 0.047 0.000 2.366 21 E HA 0.449 5.006 4.350 0.346 0.000 0.266 21 E C 0.266 176.917 176.600 0.086 0.000 1.015 21 E CA -0.656 55.773 56.400 0.048 0.000 0.906 21 E CB 0.491 30.229 29.700 0.063 0.000 0.979 21 E HN 0.865 nan 8.360 nan 0.000 0.443 22 A N 4.887 127.774 122.820 0.112 0.000 2.407 22 A HA 0.095 4.622 4.320 0.346 0.000 0.248 22 A C 0.046 177.722 177.584 0.154 0.000 1.082 22 A CA -0.536 51.596 52.037 0.159 0.000 0.785 22 A CB 0.552 19.706 19.000 0.257 0.000 1.020 22 A HN 0.690 nan 8.150 nan 0.000 0.489 23 Q N 0.430 120.230 119.800 -0.001 0.000 2.421 23 Q HA 0.051 4.598 4.340 0.346 0.000 0.255 23 Q C 1.362 177.295 176.000 -0.112 0.000 1.013 23 Q CA 0.196 55.953 55.803 -0.076 0.000 0.895 23 Q CB 0.538 29.187 28.738 -0.149 0.000 1.271 23 Q HN 0.869 nan 8.270 nan 0.000 0.460 24 R N 1.072 121.432 120.500 -0.233 0.000 2.285 24 R HA -0.102 4.445 4.340 0.346 0.000 0.213 24 R C 0.344 176.648 176.300 0.007 0.000 1.068 24 R CA 1.596 57.525 56.100 -0.285 0.000 1.004 24 R CB -0.015 29.977 30.300 -0.515 0.000 0.873 24 R HN 0.487 nan 8.270 nan 0.000 0.467 25 N N -0.534 118.117 118.700 -0.082 0.000 2.235 25 N HA 0.107 5.054 4.740 0.346 0.000 0.231 25 N C 0.182 175.519 175.510 -0.289 0.000 1.177 25 N CA -0.285 52.676 53.050 -0.149 0.000 0.874 25 N CB 0.798 39.126 38.487 -0.266 0.000 1.097 25 N HN -0.008 nan 8.380 nan 0.000 0.518 26 S N -0.493 114.956 115.700 -0.419 0.000 2.387 26 S HA 0.050 4.728 4.470 0.346 0.000 0.226 26 S C -0.317 173.621 174.600 -1.103 0.000 1.026 26 S CA 0.643 58.293 58.200 -0.918 0.000 0.972 26 S CB -0.165 62.261 63.200 -1.291 0.000 0.814 26 S HN 0.623 nan 8.310 nan 0.000 0.477 27 W N 1.656 122.840 121.300 -0.192 0.000 1.890 27 W HA 0.372 5.244 4.660 0.352 0.000 0.293 27 W C -2.317 174.174 176.519 -0.048 0.000 0.895 27 W CA -1.465 55.752 57.345 -0.213 0.000 1.968 27 W CB 0.632 29.925 29.460 -0.279 0.000 2.198 27 W HN 0.063 nan 8.180 nan 0.000 0.401 28 P HA -0.104 nan 4.420 nan 0.000 0.237 28 P C 1.359 178.753 177.300 0.156 0.000 1.178 28 P CA 1.143 64.314 63.100 0.118 0.000 0.766 28 P CB 0.333 32.050 31.700 0.028 0.000 0.876 29 S N -1.855 113.964 115.700 0.197 0.000 2.593 29 S HA 0.017 4.694 4.470 0.346 0.000 0.217 29 S C 1.036 175.763 174.600 0.210 0.000 0.966 29 S CA -0.320 57.995 58.200 0.191 0.000 0.914 29 S CB -0.653 62.665 63.200 0.197 0.000 0.776 29 S HN 0.049 nan 8.310 nan 0.000 0.523 30 Q N 1.918 121.869 119.800 0.251 0.000 2.313 30 Q HA 0.487 5.034 4.340 0.346 0.000 0.266 30 Q C -0.379 175.790 176.000 0.281 0.000 0.989 30 Q CA -0.277 55.675 55.803 0.248 0.000 0.890 30 Q CB 0.366 29.230 28.738 0.211 0.000 1.200 30 Q HN 0.623 nan 8.270 nan 0.000 0.396 31 I N -0.178 120.560 120.570 0.280 0.000 2.957 31 I HA 0.679 5.056 4.170 0.346 0.000 0.310 31 I C -0.692 175.639 176.117 0.357 0.000 1.063 31 I CA -0.789 60.666 61.300 0.259 0.000 1.033 31 I CB 2.406 40.486 38.000 0.134 0.000 1.230 31 I HN 0.457 nan 8.210 nan 0.000 0.447 32 S N 3.663 119.469 115.700 0.176 0.000 2.433 32 S HA 0.669 5.346 4.470 0.346 0.000 0.310 32 S C -0.863 173.743 174.600 0.010 0.000 1.097 32 S CA -0.577 57.679 58.200 0.095 0.000 1.103 32 S CB 0.623 63.667 63.200 -0.261 0.000 0.992 32 S HN 0.726 nan 8.310 nan 0.000 0.469 33 L N 5.707 126.914 121.223 -0.027 0.000 2.275 33 L HA 0.556 5.103 4.340 0.346 0.000 0.288 33 L C -0.419 176.412 176.870 -0.064 0.000 1.046 33 L CA 0.456 55.272 54.840 -0.040 0.000 0.805 33 L CB 1.066 43.108 42.059 -0.029 0.000 1.193 33 L HN 0.765 nan 8.230 nan 0.000 0.426 34 Q N 4.089 123.904 119.800 0.025 0.000 2.433 34 Q HA 0.500 5.047 4.340 0.346 0.000 0.279 34 Q C -1.598 174.601 176.000 0.333 0.000 1.105 34 Q CA -0.743 55.122 55.803 0.104 0.000 0.815 34 Q CB 2.571 31.356 28.738 0.078 0.000 1.403 34 Q HN 0.681 nan 8.270 nan 0.000 0.435 35 Y N -2.654 117.819 120.300 0.288 0.000 2.693 35 Y HA 0.459 5.205 4.550 0.327 0.000 0.331 35 Y C 1.127 177.083 175.900 0.095 0.000 1.092 35 Y CA -1.067 57.186 58.100 0.255 0.000 1.131 35 Y CB 0.771 39.284 38.460 0.087 0.000 1.318 35 Y HN 0.604 nan 8.280 nan 0.000 0.510 36 S N 0.134 115.742 115.700 -0.153 0.000 2.523 36 S HA -0.108 4.569 4.470 0.346 0.000 0.264 36 S C 0.303 174.797 174.600 -0.178 0.000 0.978 36 S CA 1.105 59.216 58.200 -0.148 0.000 0.963 36 S CB -1.348 61.802 63.200 -0.084 0.000 0.737 36 S HN 0.842 nan 8.310 nan 0.000 0.528 37 S N -1.587 113.973 115.700 -0.233 0.000 2.745 37 S HA 0.782 5.459 4.470 0.346 0.000 0.306 37 S C -1.154 173.236 174.600 -0.350 0.000 1.137 37 S CA -1.121 56.970 58.200 -0.183 0.000 0.900 37 S CB 0.606 63.759 63.200 -0.079 0.000 1.176 37 S HN 0.414 nan 8.310 nan 0.000 0.520 38 W N -0.209 121.005 121.300 -0.144 0.000 2.706 38 W HA 0.778 5.644 4.660 0.343 0.000 0.346 38 W C -0.196 176.167 176.519 -0.259 0.000 1.071 38 W CA -0.530 56.695 57.345 -0.199 0.000 1.206 38 W CB 2.118 31.495 29.460 -0.139 0.000 1.413 38 W HN 1.001 nan 8.180 nan 0.000 0.542 39 A N 1.225 123.926 122.820 -0.198 0.000 2.393 39 A HA 0.459 4.986 4.320 0.346 0.000 0.306 39 A C -1.575 175.899 177.584 -0.185 0.000 1.050 39 A CA -0.863 51.015 52.037 -0.265 0.000 0.724 39 A CB 0.659 19.367 19.000 -0.487 0.000 1.248 39 A HN 0.759 nan 8.150 nan 0.000 0.424 40 H N 1.027 120.029 119.070 -0.113 0.000 2.964 40 H HA 0.321 5.015 4.556 0.229 0.000 0.328 40 H C 0.989 176.369 175.328 0.086 0.000 1.030 40 H CA 1.888 57.907 56.048 -0.048 0.000 1.445 40 H CB 1.090 30.786 29.762 -0.110 0.000 1.449 40 H HN 0.597 nan 8.280 nan 0.000 0.581 41 T N 2.847 117.204 114.554 -0.329 0.000 2.987 41 T HA 0.178 4.736 4.350 0.346 0.000 0.248 41 T C -0.036 174.509 174.700 -0.259 0.000 0.997 41 T CA 0.792 62.841 62.100 -0.085 0.000 1.013 41 T CB -0.225 68.772 68.868 0.214 0.000 1.077 41 T HN 0.809 nan 8.240 nan 0.000 0.483 42 C N -1.165 117.831 119.300 -0.506 0.000 3.266 42 C HA 0.918 5.585 4.460 0.346 0.000 0.369 42 C C 0.636 175.594 174.990 -0.054 0.000 1.580 42 C CA -0.576 58.330 59.018 -0.185 0.000 1.165 42 C CB 0.991 28.685 27.740 -0.077 0.000 1.835 42 C HN 0.412 nan 8.230 nan 0.000 0.433 43 G N -0.909 107.973 108.800 0.137 0.000 2.887 43 G HA2 0.927 5.095 3.960 0.346 0.000 0.277 43 G HA3 0.927 5.095 3.960 0.346 0.000 0.277 43 G C -0.226 174.746 174.900 0.120 0.000 1.346 43 G CA -0.246 45.000 45.100 0.244 0.000 1.058 43 G HN 2.276 nan 8.290 nan 0.000 0.535 44 G N -2.412 106.469 108.800 0.136 0.000 2.356 44 G HA2 0.524 4.691 3.960 0.346 0.000 0.294 44 G HA3 0.524 4.691 3.960 0.346 0.000 0.294 44 G C -1.437 173.526 174.900 0.105 0.000 1.423 44 G CA -0.345 44.807 45.100 0.087 0.000 0.806 44 G HN 0.744 nan 8.290 nan 0.000 0.527 45 T N 0.599 115.205 114.554 0.087 0.000 2.848 45 T HA 0.484 5.042 4.350 0.346 0.000 0.285 45 T C -0.589 174.173 174.700 0.105 0.000 0.995 45 T CA -0.404 61.754 62.100 0.098 0.000 0.970 45 T CB 1.740 70.647 68.868 0.065 0.000 0.976 45 T HN 0.593 nan 8.240 nan 0.000 0.441 46 L N 5.243 126.535 121.223 0.115 0.000 2.418 46 L HA 0.386 4.933 4.340 0.346 0.000 0.274 46 L C 0.839 177.774 176.870 0.108 0.000 1.135 46 L CA 0.296 55.202 54.840 0.110 0.000 0.870 46 L CB -0.116 42.003 42.059 0.101 0.000 1.154 46 L HN 0.781 nan 8.230 nan 0.000 0.462 47 I N 0.627 121.269 120.570 0.120 0.000 4.312 47 I HA 0.403 4.780 4.170 0.346 0.000 0.324 47 I C 0.454 176.631 176.117 0.099 0.000 1.298 47 I CA -0.235 61.122 61.300 0.095 0.000 1.231 47 I CB 0.065 38.105 38.000 0.067 0.000 1.152 47 I HN 0.374 nan 8.210 nan 0.000 0.421 48 R N 1.163 121.758 120.500 0.158 0.000 2.888 48 R HA 0.408 4.956 4.340 0.346 0.000 0.264 48 R C 0.271 176.653 176.300 0.137 0.000 1.045 48 R CA -0.649 55.548 56.100 0.162 0.000 0.962 48 R CB 0.843 31.309 30.300 0.275 0.000 1.210 48 R HN 0.066 nan 8.270 nan 0.000 0.479 49 Q N 0.864 120.723 119.800 0.099 0.000 2.297 49 Q HA -0.153 4.394 4.340 0.346 0.000 0.208 49 Q C 0.576 176.593 176.000 0.028 0.000 0.981 49 Q CA 1.705 57.542 55.803 0.057 0.000 0.876 49 Q CB 0.117 28.877 28.738 0.038 0.000 0.921 49 Q HN 0.440 nan 8.270 nan 0.000 0.446 50 N N -1.950 116.769 118.700 0.032 0.000 2.241 50 N HA 0.031 4.978 4.740 0.346 0.000 0.238 50 N C -1.318 174.037 175.510 -0.258 0.000 1.244 50 N CA -0.152 52.827 53.050 -0.118 0.000 0.880 50 N CB 0.026 38.400 38.487 -0.189 0.000 1.179 50 N HN 0.047 nan 8.380 nan 0.000 0.513 51 W N 0.248 121.541 121.300 -0.012 0.000 2.883 51 W HA 0.644 5.505 4.660 0.335 0.000 0.335 51 W C -0.801 175.715 176.519 -0.004 0.000 1.083 51 W CA -0.751 56.584 57.345 -0.016 0.000 1.233 51 W CB 2.040 31.482 29.460 -0.031 0.000 1.412 51 W HN -0.326 nan 8.180 nan 0.000 0.490 52 V N 4.418 124.490 119.914 0.262 0.000 2.604 52 V HA 0.458 4.785 4.120 0.346 0.000 0.305 52 V C -0.274 175.924 176.094 0.172 0.000 1.043 52 V CA -1.172 61.228 62.300 0.167 0.000 0.888 52 V CB 1.855 33.737 31.823 0.097 0.000 0.995 52 V HN 0.595 nan 8.190 nan 0.000 0.429 53 M N 4.063 123.736 119.600 0.123 0.000 2.238 53 M HA 0.626 5.314 4.480 0.346 0.000 0.350 53 M C -0.395 175.938 176.300 0.055 0.000 1.138 53 M CA 0.361 55.718 55.300 0.096 0.000 1.040 53 M CB 1.489 34.135 32.600 0.078 0.000 1.639 53 M HN 0.840 nan 8.290 nan 0.000 0.451 54 T N 2.662 117.230 114.554 0.024 0.000 2.654 54 T HA 0.805 5.362 4.350 0.346 0.000 0.289 54 T C -1.490 173.142 174.700 -0.114 0.000 1.062 54 T CA -0.464 61.615 62.100 -0.036 0.000 1.041 54 T CB 1.432 70.277 68.868 -0.038 0.000 1.417 54 T HN 0.809 nan 8.240 nan 0.000 0.510 55 A N 0.591 123.288 122.820 -0.206 0.000 2.327 55 A HA 0.711 5.238 4.320 0.346 0.000 0.283 55 A C 1.526 178.837 177.584 -0.456 0.000 1.127 55 A CA 0.249 52.085 52.037 -0.336 0.000 0.810 55 A CB 0.221 18.974 19.000 -0.412 0.000 1.066 55 A HN 1.200 nan 8.150 nan 0.000 0.492 56 A N 1.330 123.781 122.820 -0.615 0.000 1.940 56 A HA -0.201 4.326 4.320 0.346 0.000 0.219 56 A C 1.828 179.006 177.584 -0.677 0.000 1.176 56 A CA 1.943 53.503 52.037 -0.795 0.000 0.631 56 A CB -1.070 17.038 19.000 -1.486 0.000 0.814 56 A HN 1.111 nan 8.150 nan 0.000 0.446 57 H N -1.572 117.120 119.070 -0.629 0.000 2.521 57 H HA -0.078 4.694 4.556 0.360 0.000 0.286 57 H C 1.822 177.118 175.328 -0.052 0.000 1.034 57 H CA 1.387 57.352 56.048 -0.139 0.000 1.278 57 H CB -0.804 28.995 29.762 0.062 0.000 1.386 57 H HN 0.447 nan 8.280 nan 0.000 0.567 58 C N 1.492 120.480 119.300 -0.520 0.000 2.432 58 C HA -0.010 4.658 4.460 0.346 0.000 0.280 58 C C 2.416 177.335 174.990 -0.120 0.000 1.353 58 C CA 0.750 59.596 59.018 -0.288 0.000 1.766 58 C CB -0.672 26.890 27.740 -0.297 0.000 1.924 58 C HN 0.662 nan 8.230 nan 0.000 0.509 59 V N -2.743 117.106 119.914 -0.107 0.000 3.121 59 V HA 0.271 4.598 4.120 0.346 0.000 0.344 59 V C 0.868 176.974 176.094 0.019 0.000 1.390 59 V CA 0.442 62.721 62.300 -0.035 0.000 1.177 59 V CB -0.601 31.206 31.823 -0.027 0.000 1.163 59 V HN 0.168 nan 8.190 nan 0.000 0.484 60 D N 1.775 122.210 120.400 0.057 0.000 2.117 60 D HA -0.034 4.813 4.640 0.346 0.000 0.198 60 D C 1.273 177.616 176.300 0.072 0.000 0.982 60 D CA 1.041 55.117 54.000 0.128 0.000 0.828 60 D CB 0.067 40.990 40.800 0.204 0.000 0.967 60 D HN 0.522 nan 8.370 nan 0.000 0.464 61 R N 1.403 121.919 120.500 0.026 0.000 2.543 61 R HA 0.104 4.651 4.340 0.346 0.000 0.277 61 R C 0.349 176.644 176.300 -0.008 0.000 1.074 61 R CA -0.108 55.986 56.100 -0.011 0.000 1.076 61 R CB 0.611 30.866 30.300 -0.074 0.000 0.993 61 R HN 0.017 nan 8.270 nan 0.000 0.459 62 E N 3.892 124.088 120.200 -0.006 0.000 2.467 62 E HA 0.034 4.591 4.350 0.346 0.000 0.321 62 E C -0.085 176.511 176.600 -0.006 0.000 1.388 62 E CA 0.224 56.626 56.400 0.003 0.000 1.508 62 E CB -0.270 29.434 29.700 0.007 0.000 1.250 62 E HN 0.338 nan 8.360 nan 0.000 0.500 63 L N -0.003 121.216 121.223 -0.008 0.000 2.365 63 L HA 0.363 4.911 4.340 0.346 0.000 0.267 63 L C 0.928 177.836 176.870 0.064 0.000 1.033 63 L CA -0.760 54.084 54.840 0.007 0.000 0.802 63 L CB 1.191 43.227 42.059 -0.039 0.000 1.267 63 L HN -0.027 nan 8.230 nan 0.000 0.457 64 T N 0.471 115.079 114.554 0.091 0.000 2.824 64 T HA 0.631 5.188 4.350 0.346 0.000 0.277 64 T C -0.352 174.518 174.700 0.284 0.000 0.975 64 T CA -0.511 61.673 62.100 0.141 0.000 0.966 64 T CB 1.144 70.064 68.868 0.088 0.000 1.054 64 T HN 0.720 nan 8.240 nan 0.000 0.533 65 R N -1.566 118.991 120.500 0.094 0.000 2.753 65 R HA 0.634 5.181 4.340 0.346 0.000 0.272 65 R C -2.386 173.843 176.300 -0.119 0.000 1.034 65 R CA -0.924 55.084 56.100 -0.154 0.000 0.869 65 R CB 0.548 30.480 30.300 -0.614 0.000 1.264 65 R HN 0.381 nan 8.270 nan 0.000 0.481 66 V N 1.598 121.443 119.914 -0.116 0.000 2.581 66 V HA 0.587 4.914 4.120 0.346 0.000 0.303 66 V C -0.679 175.341 176.094 -0.124 0.000 1.041 66 V CA -0.697 61.553 62.300 -0.083 0.000 0.907 66 V CB 2.007 33.802 31.823 -0.048 0.000 0.994 66 V HN 0.544 nan 8.190 nan 0.000 0.442 67 V N 5.257 125.092 119.914 -0.131 0.000 2.444 67 V HA 0.561 4.889 4.120 0.346 0.000 0.294 67 V C -0.195 175.811 176.094 -0.147 0.000 1.022 67 V CA -0.610 61.549 62.300 -0.235 0.000 0.850 67 V CB 1.773 33.424 31.823 -0.287 0.000 0.992 67 V HN 0.735 nan 8.190 nan 0.000 0.426 68 V N 1.465 121.283 119.914 -0.159 0.000 2.975 68 V HA 0.996 5.324 4.120 0.346 0.000 0.318 68 V C 0.999 177.060 176.094 -0.055 0.000 1.077 68 V CA 0.036 62.312 62.300 -0.040 0.000 1.000 68 V CB 1.215 33.030 31.823 -0.013 0.000 1.066 68 V HN 1.594 nan 8.190 nan 0.000 0.452 69 G N 0.922 109.755 108.800 0.056 0.000 2.225 69 G HA2 -0.251 3.917 3.960 0.346 0.000 0.267 69 G HA3 -0.251 3.917 3.960 0.346 0.000 0.267 69 G C -0.006 174.914 174.900 0.033 0.000 1.024 69 G CA 0.748 45.888 45.100 0.066 0.000 0.784 69 G HN 1.365 nan 8.290 nan 0.000 0.507 70 E N -1.003 119.262 120.200 0.108 0.000 2.301 70 E HA 0.637 5.194 4.350 0.346 0.000 0.275 70 E C 0.780 177.631 176.600 0.419 0.000 1.030 70 E CA -0.625 55.853 56.400 0.129 0.000 0.852 70 E CB 0.862 30.540 29.700 -0.038 0.000 1.060 70 E HN 0.428 nan 8.360 nan 0.000 0.401 71 H N 2.452 121.671 119.070 0.249 0.000 2.176 71 H HA 0.326 5.091 4.556 0.347 0.000 0.228 71 H C -0.499 175.069 175.328 0.400 0.000 0.879 71 H CA 0.028 56.274 56.048 0.331 0.000 1.027 71 H CB 0.454 30.303 29.762 0.144 0.000 1.356 71 H HN 0.390 nan 8.280 nan 0.000 0.425 72 N N 1.321 120.131 118.700 0.183 0.000 2.444 72 N HA 0.106 5.054 4.740 0.346 0.000 0.262 72 N C 0.533 176.046 175.510 0.005 0.000 0.974 72 N CA -0.084 53.018 53.050 0.086 0.000 0.933 72 N CB 1.225 39.767 38.487 0.092 0.000 1.137 72 N HN 0.405 nan 8.380 nan 0.000 0.498 73 L N 2.431 123.597 121.223 -0.095 0.000 2.275 73 L HA -0.102 4.446 4.340 0.346 0.000 0.215 73 L C 1.663 178.482 176.870 -0.085 0.000 1.119 73 L CA 0.776 55.487 54.840 -0.215 0.000 0.790 73 L CB -0.163 41.684 42.059 -0.353 0.000 0.919 73 L HN 0.598 nan 8.230 nan 0.000 0.443 74 N N -2.025 116.656 118.700 -0.033 0.000 2.282 74 N HA 0.012 4.960 4.740 0.346 0.000 0.185 74 N C 0.327 175.842 175.510 0.008 0.000 1.099 74 N CA 0.084 53.129 53.050 -0.009 0.000 0.878 74 N CB 0.482 38.969 38.487 0.001 0.000 0.993 74 N HN 0.254 nan 8.380 nan 0.000 0.481 75 Q N 1.053 120.863 119.800 0.017 0.000 2.394 75 Q HA 0.240 4.788 4.340 0.346 0.000 0.273 75 Q C -1.122 174.896 176.000 0.031 0.000 1.089 75 Q CA -0.727 55.092 55.803 0.026 0.000 0.812 75 Q CB 2.046 30.805 28.738 0.036 0.000 1.353 75 Q HN 0.089 nan 8.270 nan 0.000 0.438 76 N N 0.853 119.570 118.700 0.028 0.000 2.452 76 N HA 0.001 4.949 4.740 0.346 0.000 0.266 76 N C -0.033 175.486 175.510 0.015 0.000 1.209 76 N CA 0.567 53.635 53.050 0.029 0.000 0.929 76 N CB 0.380 38.882 38.487 0.025 0.000 1.063 76 N HN 0.478 nan 8.380 nan 0.000 0.472 77 N N 2.183 120.884 118.700 0.001 0.000 2.392 77 N HA 0.167 5.114 4.740 0.346 0.000 0.177 77 N C 0.803 176.259 175.510 -0.089 0.000 1.066 77 N CA 0.471 53.501 53.050 -0.033 0.000 0.895 77 N CB 0.357 38.825 38.487 -0.031 0.000 0.988 77 N HN 0.751 nan 8.380 nan 0.000 0.457 78 G N 0.279 109.039 108.800 -0.067 0.000 2.159 78 G HA2 -0.305 3.863 3.960 0.346 0.000 0.256 78 G HA3 -0.305 3.863 3.960 0.346 0.000 0.256 78 G C 0.842 175.667 174.900 -0.125 0.000 0.977 78 G CA 1.110 46.165 45.100 -0.075 0.000 0.652 78 G HN 0.477 nan 8.290 nan 0.000 0.531 79 T N -2.683 111.763 114.554 -0.180 0.000 3.058 79 T HA 0.468 5.025 4.350 0.346 0.000 0.278 79 T C 0.351 174.950 174.700 -0.168 0.000 0.974 79 T CA 0.578 62.535 62.100 -0.238 0.000 0.893 79 T CB 0.839 69.369 68.868 -0.563 0.000 1.138 79 T HN 0.311 nan 8.240 nan 0.000 0.529 80 E N 2.088 122.180 120.200 -0.181 0.000 2.354 80 E HA 0.492 5.049 4.350 0.346 0.000 0.269 80 E C -0.361 176.019 176.600 -0.368 0.000 1.036 80 E CA -0.100 56.100 56.400 -0.333 0.000 0.876 80 E CB 0.673 30.051 29.700 -0.538 0.000 1.009 80 E HN 0.473 nan 8.360 nan 0.000 0.416 81 Q N 1.661 121.212 119.800 -0.415 0.000 2.353 81 Q HA 0.432 4.979 4.340 0.346 0.000 0.268 81 Q C -1.236 174.495 176.000 -0.448 0.000 1.045 81 Q CA -0.733 54.893 55.803 -0.295 0.000 0.811 81 Q CB 1.606 30.270 28.738 -0.125 0.000 1.305 81 Q HN 0.507 nan 8.270 nan 0.000 0.447 82 Y N 0.542 120.774 120.300 -0.113 0.000 2.335 82 Y HA 0.591 5.348 4.550 0.345 0.000 0.338 82 Y C -0.397 175.407 175.900 -0.159 0.000 0.977 82 Y CA -0.939 57.054 58.100 -0.178 0.000 1.114 82 Y CB 1.857 40.177 38.460 -0.233 0.000 1.182 82 Y HN 0.356 nan 8.280 nan 0.000 0.463 83 V N 3.067 122.953 119.914 -0.045 0.000 2.733 83 V HA 0.809 5.137 4.120 0.346 0.000 0.306 83 V C -0.025 176.020 176.094 -0.082 0.000 1.084 83 V CA -0.545 61.720 62.300 -0.058 0.000 0.905 83 V CB 1.648 33.436 31.823 -0.059 0.000 1.010 83 V HN 0.896 nan 8.190 nan 0.000 0.424 84 G N 4.383 113.144 108.800 -0.064 0.000 2.594 84 G HA2 0.449 4.616 3.960 0.346 0.000 0.243 84 G HA3 0.449 4.616 3.960 0.346 0.000 0.243 84 G C -0.454 174.418 174.900 -0.047 0.000 1.229 84 G CA -0.286 44.787 45.100 -0.044 0.000 0.843 84 G HN 0.942 nan 8.290 nan 0.000 0.578 85 V N 1.554 121.456 119.914 -0.021 0.000 2.385 85 V HA 0.145 4.472 4.120 0.346 0.000 0.269 85 V C 1.142 177.213 176.094 -0.037 0.000 1.043 85 V CA -0.076 62.203 62.300 -0.035 0.000 0.906 85 V CB 1.109 32.931 31.823 -0.003 0.000 0.995 85 V HN 1.014 nan 8.190 nan 0.000 0.467 86 Q N 4.436 124.185 119.800 -0.084 0.000 2.226 86 Q HA 0.153 4.701 4.340 0.346 0.000 0.199 86 Q C 0.816 176.774 176.000 -0.071 0.000 0.945 86 Q CA 0.847 56.601 55.803 -0.081 0.000 0.861 86 Q CB 0.504 29.168 28.738 -0.123 0.000 0.953 86 Q HN 0.676 nan 8.270 nan 0.000 0.490 87 K N 0.233 120.573 120.400 -0.100 0.000 2.498 87 K HA 0.458 4.985 4.320 0.346 0.000 0.254 87 K C -1.701 174.895 176.600 -0.006 0.000 0.933 87 K CA -0.543 55.715 56.287 -0.048 0.000 0.806 87 K CB 1.626 34.091 32.500 -0.059 0.000 1.301 87 K HN 0.076 nan 8.250 nan 0.000 0.432 88 I N 3.862 124.461 120.570 0.048 0.000 2.389 88 I HA 0.290 4.667 4.170 0.346 0.000 0.288 88 I C -0.870 175.325 176.117 0.129 0.000 0.999 88 I CA -1.167 60.185 61.300 0.087 0.000 1.129 88 I CB 1.993 40.033 38.000 0.066 0.000 1.288 88 I HN 0.225 nan 8.210 nan 0.000 0.444 89 V N 7.397 127.425 119.914 0.190 0.000 2.313 89 V HA 0.325 4.652 4.120 0.346 0.000 0.278 89 V C 0.162 176.421 176.094 0.274 0.000 1.017 89 V CA -0.636 61.790 62.300 0.210 0.000 0.823 89 V CB 1.543 33.479 31.823 0.189 0.000 1.010 89 V HN 0.393 nan 8.190 nan 0.000 0.443 90 V N 3.779 123.824 119.914 0.219 0.000 2.644 90 V HA 0.303 4.630 4.120 0.346 0.000 0.295 90 V C 0.583 176.802 176.094 0.208 0.000 1.053 90 V CA -0.759 61.645 62.300 0.174 0.000 0.987 90 V CB 1.424 33.316 31.823 0.115 0.000 1.006 90 V HN 0.814 nan 8.190 nan 0.000 0.472 91 H N 6.313 125.325 119.070 -0.096 0.000 3.094 91 H HA 0.020 4.782 4.556 0.343 0.000 0.320 91 H C -1.675 173.589 175.328 -0.108 0.000 1.000 91 H CA -0.979 54.846 56.048 -0.371 0.000 1.413 91 H CB 1.642 30.991 29.762 -0.688 0.000 1.405 91 H HN 0.365 nan 8.280 nan 0.000 0.586 92 P HA -0.146 nan 4.420 nan 0.000 0.221 92 P C 0.347 177.745 177.300 0.164 0.000 1.145 92 P CA 1.286 64.331 63.100 -0.092 0.000 0.795 92 P CB 0.033 31.586 31.700 -0.245 0.000 0.775 93 Y N -3.178 117.201 120.300 0.132 0.000 2.457 93 Y HA 0.147 4.906 4.550 0.347 0.000 0.263 93 Y C 1.185 177.074 175.900 -0.019 0.000 1.164 93 Y CA -1.787 56.208 58.100 -0.176 0.000 1.274 93 Y CB -1.298 36.634 38.460 -0.880 0.000 1.097 93 Y HN 0.074 nan 8.280 nan 0.000 0.523 94 W N 3.190 124.575 121.300 0.142 0.000 2.223 94 W HA 0.134 5.012 4.660 0.364 0.000 0.334 94 W C -0.596 175.992 176.519 0.116 0.000 1.334 94 W CA 0.286 57.723 57.345 0.153 0.000 1.246 94 W CB 0.663 30.187 29.460 0.106 0.000 1.184 94 W HN 0.066 nan 8.180 nan 0.000 0.563 95 N N 3.775 121.896 118.700 -0.965 0.000 2.519 95 N HA 0.042 4.990 4.740 0.346 0.000 0.286 95 N C 0.576 175.263 175.510 -1.372 0.000 1.079 95 N CA -0.142 52.384 53.050 -0.874 0.000 0.878 95 N CB 1.636 39.881 38.487 -0.403 0.000 1.375 95 N HN 0.468 nan 8.380 nan 0.000 0.514 96 T N 1.421 115.387 114.554 -0.980 0.000 2.778 96 T HA -0.135 4.422 4.350 0.346 0.000 0.269 96 T C 0.567 175.056 174.700 -0.353 0.000 1.050 96 T CA 1.600 63.405 62.100 -0.492 0.000 1.137 96 T CB -0.148 68.666 68.868 -0.091 0.000 0.860 96 T HN 0.466 nan 8.240 nan 0.000 0.468 97 D N 1.061 121.269 120.400 -0.319 0.000 2.392 97 D HA 0.101 4.948 4.640 0.346 0.000 0.228 97 D C 0.690 176.852 176.300 -0.229 0.000 1.003 97 D CA 0.625 54.497 54.000 -0.213 0.000 0.917 97 D CB 0.051 40.754 40.800 -0.162 0.000 0.890 97 D HN 0.494 nan 8.370 nan 0.000 0.532 98 D N -2.946 117.251 120.400 -0.339 0.000 3.103 98 D HA 0.463 5.310 4.640 0.346 0.000 0.337 98 D C -0.121 176.002 176.300 -0.295 0.000 1.356 98 D CA 0.275 54.110 54.000 -0.276 0.000 0.951 98 D CB 0.789 41.464 40.800 -0.210 0.000 1.438 98 D HN -0.161 nan 8.370 nan 0.000 0.562 99 A N -1.159 121.627 122.820 -0.056 0.000 3.645 99 A HA 0.240 4.767 4.320 0.346 0.000 0.235 99 A C 1.407 178.924 177.584 -0.111 0.000 0.973 99 A CA 1.586 53.608 52.037 -0.026 0.000 1.703 99 A CB -2.172 16.848 19.000 0.033 0.000 0.886 99 A HN 2.004 nan 8.150 nan 0.000 0.780 100 G N -2.471 106.310 108.800 -0.033 0.000 2.545 100 G HA2 0.200 4.367 3.960 0.346 0.000 0.216 100 G HA3 0.200 4.367 3.960 0.346 0.000 0.216 100 G C 0.384 175.301 174.900 0.029 0.000 1.314 100 G CA 0.684 45.710 45.100 -0.124 0.000 0.906 100 G HN 1.926 nan 8.290 nan 0.000 0.563 101 Y N -1.468 118.897 120.300 0.108 0.000 4.409 101 Y HA -0.160 4.596 4.550 0.343 0.000 0.228 101 Y C 0.881 176.719 175.900 -0.103 0.000 1.108 101 Y CA 0.912 58.942 58.100 -0.118 0.000 1.955 101 Y CB -1.973 36.464 38.460 -0.039 0.000 1.615 101 Y HN 0.747 nan 8.280 nan 0.000 0.665 102 D N 1.653 122.035 120.400 -0.031 0.000 2.545 102 D HA 0.444 5.291 4.640 0.346 0.000 0.227 102 D C 0.025 176.065 176.300 -0.433 0.000 1.150 102 D CA 0.445 54.239 54.000 -0.344 0.000 1.046 102 D CB -0.402 40.328 40.800 -0.116 0.000 1.098 102 D HN 0.494 nan 8.370 nan 0.000 0.502 103 I N 0.597 120.873 120.570 -0.490 0.000 2.841 103 I HA 0.652 5.029 4.170 0.346 0.000 0.298 103 I C -1.918 174.056 176.117 -0.238 0.000 1.304 103 I CA -0.603 60.466 61.300 -0.385 0.000 1.019 103 I CB 1.795 39.467 38.000 -0.547 0.000 1.282 103 I HN 0.212 nan 8.210 nan 0.000 0.432 104 A N 6.898 129.698 122.820 -0.034 0.000 2.594 104 A HA 0.809 5.336 4.320 0.346 0.000 0.295 104 A C -2.165 175.548 177.584 0.216 0.000 1.071 104 A CA -0.548 51.573 52.037 0.139 0.000 0.685 104 A CB 1.790 20.788 19.000 -0.003 0.000 1.285 104 A HN 0.609 nan 8.150 nan 0.000 0.405 105 L N 1.414 122.803 121.223 0.277 0.000 2.346 105 L HA 0.595 5.143 4.340 0.346 0.000 0.276 105 L C -1.072 176.000 176.870 0.337 0.000 1.006 105 L CA -0.545 54.459 54.840 0.273 0.000 0.817 105 L CB 1.758 43.885 42.059 0.113 0.000 1.272 105 L HN 0.607 nan 8.230 nan 0.000 0.421 106 L N 3.468 124.875 121.223 0.306 0.000 2.325 106 L HA 0.549 5.097 4.340 0.346 0.000 0.281 106 L C -0.112 176.718 176.870 -0.066 0.000 1.004 106 L CA -0.535 54.381 54.840 0.126 0.000 0.823 106 L CB 1.890 43.982 42.059 0.054 0.000 1.236 106 L HN 0.570 nan 8.230 nan 0.000 0.415 107 R N 3.422 123.646 120.500 -0.461 0.000 2.265 107 R HA 0.540 5.087 4.340 0.346 0.000 0.314 107 R C -0.764 175.244 176.300 -0.486 0.000 1.053 107 R CA -0.484 55.014 56.100 -1.003 0.000 0.931 107 R CB 0.743 30.243 30.300 -1.333 0.000 1.024 107 R HN 0.582 nan 8.270 nan 0.000 0.457 108 L N 3.455 124.426 121.223 -0.420 0.000 2.399 108 L HA 0.294 4.841 4.340 0.346 0.000 0.266 108 L C 1.458 178.207 176.870 -0.203 0.000 1.114 108 L CA -0.402 54.301 54.840 -0.228 0.000 0.804 108 L CB 1.332 43.294 42.059 -0.161 0.000 1.146 108 L HN 0.816 nan 8.230 nan 0.000 0.451 109 A N 1.621 124.363 122.820 -0.129 0.000 1.969 109 A HA -0.058 4.470 4.320 0.346 0.000 0.218 109 A C 0.736 178.268 177.584 -0.085 0.000 1.169 109 A CA 1.251 53.230 52.037 -0.097 0.000 0.635 109 A CB -0.101 18.863 19.000 -0.060 0.000 0.810 109 A HN 0.780 nan 8.150 nan 0.000 0.445 110 Q N -1.535 118.217 119.800 -0.080 0.000 2.451 110 Q HA 0.576 5.124 4.340 0.346 0.000 0.281 110 Q C -0.885 175.075 176.000 -0.066 0.000 1.099 110 Q CA -0.363 55.403 55.803 -0.061 0.000 0.806 110 Q CB 2.023 30.738 28.738 -0.040 0.000 1.419 110 Q HN 0.162 nan 8.270 nan 0.000 0.427 111 S N 0.498 116.169 115.700 -0.048 0.000 2.545 111 S HA 0.456 5.133 4.470 0.346 0.000 0.275 111 S C -0.117 174.470 174.600 -0.021 0.000 1.299 111 S CA -0.779 57.401 58.200 -0.035 0.000 1.048 111 S CB 0.482 63.671 63.200 -0.019 0.000 0.938 111 S HN 0.448 nan 8.310 nan 0.000 0.496 112 V N 1.934 121.839 119.914 -0.015 0.000 2.953 112 V HA 0.563 4.891 4.120 0.346 0.000 0.304 112 V C 0.273 176.369 176.094 0.003 0.000 1.073 112 V CA -0.585 61.709 62.300 -0.009 0.000 1.064 112 V CB 0.773 32.591 31.823 -0.008 0.000 1.047 112 V HN 0.705 nan 8.190 nan 0.000 0.478 113 T N 4.973 119.530 114.554 0.005 0.000 2.806 113 T HA 0.563 5.120 4.350 0.346 0.000 0.290 113 T C -0.042 174.671 174.700 0.021 0.000 0.966 113 T CA -0.279 61.829 62.100 0.013 0.000 1.060 113 T CB 0.714 69.589 68.868 0.012 0.000 0.927 113 T HN 0.599 nan 8.240 nan 0.000 0.485 114 L N 4.398 125.634 121.223 0.021 0.000 2.371 114 L HA 0.535 5.083 4.340 0.346 0.000 0.272 114 L C 0.516 177.398 176.870 0.019 0.000 1.124 114 L CA -0.615 54.239 54.840 0.023 0.000 0.816 114 L CB 0.404 42.474 42.059 0.019 0.000 1.129 114 L HN 0.812 nan 8.230 nan 0.000 0.448 115 N N -1.318 117.391 118.700 0.016 0.000 3.449 115 N HA 0.080 5.027 4.740 0.346 0.000 0.312 115 N C 0.175 175.637 175.510 -0.080 0.000 1.557 115 N CA -0.204 52.842 53.050 -0.007 0.000 0.864 115 N CB 0.370 38.887 38.487 0.050 0.000 1.799 115 N HN 0.328 nan 8.380 nan 0.000 0.554 116 S N -1.986 113.585 115.700 -0.214 0.000 2.474 116 S HA -0.072 4.606 4.470 0.346 0.000 0.235 116 S C 0.477 174.769 174.600 -0.514 0.000 0.997 116 S CA 0.700 58.656 58.200 -0.406 0.000 0.949 116 S CB -0.779 62.091 63.200 -0.550 0.000 0.766 116 S HN 0.542 nan 8.310 nan 0.000 0.517 117 Y N 0.711 120.998 120.300 -0.022 0.000 2.458 117 Y HA 0.513 5.267 4.550 0.341 0.000 0.254 117 Y C 0.293 176.202 175.900 0.016 0.000 1.120 117 Y CA -0.546 57.549 58.100 -0.008 0.000 1.282 117 Y CB 0.605 39.060 38.460 -0.008 0.000 1.109 117 Y HN 0.114 nan 8.280 nan 0.000 0.526 118 V N 1.878 121.860 119.914 0.112 0.000 2.462 118 V HA 0.402 4.729 4.120 0.346 0.000 0.288 118 V C -0.773 175.353 176.094 0.054 0.000 1.020 118 V CA -0.768 61.587 62.300 0.091 0.000 0.857 118 V CB 1.373 33.245 31.823 0.082 0.000 1.013 118 V HN -0.023 nan 8.190 nan 0.000 0.431 119 Q N 3.175 123.011 119.800 0.062 0.000 2.456 119 Q HA 0.627 5.174 4.340 0.346 0.000 0.284 119 Q C -0.935 175.109 176.000 0.073 0.000 1.061 119 Q CA -0.782 55.051 55.803 0.051 0.000 0.799 119 Q CB 3.310 32.068 28.738 0.033 0.000 1.445 119 Q HN 0.612 nan 8.270 nan 0.000 0.411 120 L N 0.735 121.998 121.223 0.067 0.000 2.426 120 L HA 0.398 4.946 4.340 0.346 0.000 0.271 120 L C 1.075 178.001 176.870 0.093 0.000 1.169 120 L CA -0.401 54.486 54.840 0.078 0.000 0.836 120 L CB 0.274 42.371 42.059 0.065 0.000 1.112 120 L HN 0.646 nan 8.230 nan 0.000 0.465 121 G N 2.136 111.000 108.800 0.106 0.000 2.483 121 G HA2 0.389 4.557 3.960 0.346 0.000 0.248 121 G HA3 0.389 4.557 3.960 0.346 0.000 0.248 121 G C -0.359 174.598 174.900 0.096 0.000 1.248 121 G CA -0.422 44.753 45.100 0.125 0.000 0.838 121 G HN 0.338 nan 8.290 nan 0.000 0.566 122 V N 3.268 123.248 119.914 0.111 0.000 2.432 122 V HA 0.289 4.616 4.120 0.346 0.000 0.275 122 V C 0.525 176.647 176.094 0.047 0.000 1.043 122 V CA -0.432 61.915 62.300 0.078 0.000 0.925 122 V CB 1.021 32.902 31.823 0.097 0.000 0.985 122 V HN 0.477 nan 8.190 nan 0.000 0.466 123 L N 6.639 127.866 121.223 0.008 0.000 2.360 123 L HA 0.522 5.069 4.340 0.346 0.000 0.271 123 L C -2.231 174.587 176.870 -0.085 0.000 1.057 123 L CA -1.817 52.998 54.840 -0.043 0.000 0.803 123 L CB 1.642 43.686 42.059 -0.025 0.000 1.207 123 L HN 0.416 nan 8.230 nan 0.000 0.445 124 P HA 0.203 nan 4.420 nan 0.000 0.274 124 P C -0.787 176.457 177.300 -0.092 0.000 1.246 124 P CA -0.581 62.389 63.100 -0.217 0.000 0.795 124 P CB 0.489 31.898 31.700 -0.486 0.000 1.006 125 R N 0.603 121.077 120.500 -0.044 0.000 2.643 125 R HA 0.400 4.947 4.340 0.346 0.000 0.270 125 R C 0.319 176.608 176.300 -0.018 0.000 1.061 125 R CA -0.352 55.736 56.100 -0.019 0.000 1.107 125 R CB 0.169 30.468 30.300 -0.002 0.000 0.999 125 R HN 0.546 nan 8.270 nan 0.000 0.460 126 A N 1.065 123.879 122.820 -0.010 0.000 2.531 126 A HA 0.338 4.865 4.320 0.346 0.000 0.236 126 A C 1.332 178.911 177.584 -0.009 0.000 1.062 126 A CA 0.809 52.841 52.037 -0.008 0.000 0.760 126 A CB -0.257 18.741 19.000 -0.003 0.000 0.995 126 A HN 0.934 nan 8.150 nan 0.000 0.501 127 G N 1.650 110.441 108.800 -0.014 0.000 2.199 127 G HA2 -0.225 3.942 3.960 0.346 0.000 0.254 127 G HA3 -0.225 3.942 3.960 0.346 0.000 0.254 127 G C 0.511 175.412 174.900 0.001 0.000 0.982 127 G CA 0.552 45.643 45.100 -0.015 0.000 0.632 127 G HN 1.244 nan 8.290 nan 0.000 0.529 128 T N 2.449 117.014 114.554 0.018 0.000 2.888 128 T HA 0.506 5.064 4.350 0.346 0.000 0.301 128 T C 0.319 175.062 174.700 0.073 0.000 1.001 128 T CA 0.399 62.531 62.100 0.052 0.000 1.147 128 T CB 1.097 70.020 68.868 0.092 0.000 0.931 128 T HN 0.266 nan 8.240 nan 0.000 0.541 129 I N 3.864 124.465 120.570 0.052 0.000 2.466 129 I HA 0.356 4.734 4.170 0.346 0.000 0.289 129 I C 0.098 176.225 176.117 0.016 0.000 1.026 129 I CA -0.811 60.511 61.300 0.037 0.000 1.078 129 I CB 1.587 39.592 38.000 0.008 0.000 1.249 129 I HN 0.488 nan 8.210 nan 0.000 0.429 130 L N 4.322 125.536 121.223 -0.015 0.000 2.395 130 L HA 0.483 5.030 4.340 0.346 0.000 0.269 130 L C 0.958 177.798 176.870 -0.049 0.000 1.133 130 L CA -0.440 54.357 54.840 -0.072 0.000 0.812 130 L CB 1.311 43.265 42.059 -0.175 0.000 1.125 130 L HN 0.726 nan 8.230 nan 0.000 0.452 131 A N 2.752 125.544 122.820 -0.048 0.000 2.406 131 A HA 0.067 4.594 4.320 0.346 0.000 0.243 131 A C 0.154 177.714 177.584 -0.040 0.000 1.082 131 A CA -0.306 51.711 52.037 -0.033 0.000 0.786 131 A CB -0.015 18.969 19.000 -0.027 0.000 1.029 131 A HN 0.807 nan 8.150 nan 0.000 0.495 132 N N 0.382 119.064 118.700 -0.029 0.000 2.353 132 N HA -0.053 4.894 4.740 0.346 0.000 0.248 132 N C 0.492 175.980 175.510 -0.037 0.000 1.240 132 N CA 1.472 54.501 53.050 -0.034 0.000 0.862 132 N CB -0.062 38.407 38.487 -0.030 0.000 1.086 132 N HN 0.734 nan 8.380 nan 0.000 0.453 133 N N 0.085 118.758 118.700 -0.044 0.000 2.776 133 N HA -0.209 4.738 4.740 0.346 0.000 0.250 133 N C -1.361 174.117 175.510 -0.053 0.000 1.112 133 N CA 0.991 54.017 53.050 -0.040 0.000 0.733 133 N CB -1.282 37.198 38.487 -0.012 0.000 1.097 133 N HN 0.456 nan 8.380 nan 0.000 0.558 134 S N 1.152 116.801 115.700 -0.084 0.000 2.565 134 S HA 0.307 4.984 4.470 0.346 0.000 0.276 134 S C -2.251 172.265 174.600 -0.141 0.000 1.326 134 S CA -0.745 57.396 58.200 -0.097 0.000 1.045 134 S CB 1.203 64.326 63.200 -0.129 0.000 0.918 134 S HN 0.165 nan 8.310 nan 0.000 0.505 135 P HA 0.276 nan 4.420 nan 0.000 0.271 135 P C -0.907 176.303 177.300 -0.149 0.000 1.233 135 P CA -0.145 62.898 63.100 -0.095 0.000 0.764 135 P CB 0.010 31.806 31.700 0.161 0.000 0.825 136 c N 3.828 122.193 118.600 -0.392 0.000 3.090 136 c HA 0.544 5.321 4.570 0.346 0.000 0.305 136 c C -0.830 173.049 174.090 -0.351 0.000 1.292 136 c CA -0.430 55.774 56.329 -0.209 0.000 1.482 136 c CB 1.503 43.855 42.510 -0.264 0.000 1.897 136 c HN 0.499 nan 8.230 nan 0.000 0.469 137 Y N 1.009 121.288 120.300 -0.035 0.000 2.376 137 Y HA 0.645 5.400 4.550 0.342 0.000 0.340 137 Y C 0.126 175.914 175.900 -0.187 0.000 0.965 137 Y CA -0.489 57.553 58.100 -0.097 0.000 1.078 137 Y CB 1.301 39.661 38.460 -0.166 0.000 1.193 137 Y HN 0.633 nan 8.280 nan 0.000 0.452 138 I N 3.685 124.260 120.570 0.009 0.000 2.440 138 I HA 0.492 4.870 4.170 0.346 0.000 0.294 138 I C -0.388 175.672 176.117 -0.095 0.000 0.995 138 I CA -0.134 61.157 61.300 -0.014 0.000 1.306 138 I CB 0.932 39.008 38.000 0.128 0.000 1.407 138 I HN 0.781 nan 8.210 nan 0.000 0.501 139 T N 2.811 117.265 114.554 -0.168 0.000 2.893 139 T HA 0.933 5.490 4.350 0.346 0.000 0.291 139 T C -0.355 174.223 174.700 -0.203 0.000 1.028 139 T CA -0.489 61.440 62.100 -0.285 0.000 0.995 139 T CB 1.898 70.436 68.868 -0.549 0.000 1.051 139 T HN 1.046 nan 8.240 nan 0.000 0.470 140 G N 0.002 108.618 108.800 -0.305 0.000 2.313 140 G HA2 0.355 4.523 3.960 0.346 0.000 0.296 140 G HA3 0.355 4.523 3.960 0.346 0.000 0.296 140 G C -1.247 173.434 174.900 -0.365 0.000 1.356 140 G CA -0.854 44.087 45.100 -0.266 0.000 0.833 140 G HN 0.670 nan 8.290 nan 0.000 0.552 141 W N 1.268 122.521 121.300 -0.080 0.000 3.067 141 W HA 0.393 5.138 4.660 0.143 0.000 0.417 141 W C 1.115 177.565 176.519 -0.114 0.000 1.029 141 W CA -0.124 57.102 57.345 -0.198 0.000 1.992 141 W CB 0.788 29.929 29.460 -0.531 0.000 1.122 141 W HN 0.817 nan 8.180 nan 0.000 0.681 142 G N 0.932 109.833 108.800 0.169 0.000 2.631 142 G HA2 0.292 4.459 3.960 0.346 0.000 0.271 142 G HA3 0.292 4.459 3.960 0.346 0.000 0.271 142 G C 0.122 175.094 174.900 0.121 0.000 1.302 142 G CA -0.693 44.513 45.100 0.176 0.000 1.002 142 G HN -0.043 nan 8.290 nan 0.000 0.519 143 L N -0.141 121.151 121.223 0.115 0.000 2.514 143 L HA 0.056 4.603 4.340 0.346 0.000 0.280 143 L C 1.984 178.896 176.870 0.069 0.000 1.223 143 L CA 0.421 55.314 54.840 0.089 0.000 0.864 143 L CB 0.540 42.649 42.059 0.083 0.000 1.118 143 L HN 0.776 nan 8.230 nan 0.000 0.494 144 T N -0.722 113.867 114.554 0.059 0.000 3.081 144 T HA 0.208 4.765 4.350 0.346 0.000 0.250 144 T C 0.793 175.520 174.700 0.044 0.000 1.100 144 T CA 0.013 62.142 62.100 0.048 0.000 1.038 144 T CB 0.271 69.164 68.868 0.042 0.000 0.962 144 T HN 0.618 nan 8.240 nan 0.000 0.516 148 N N 0.395 119.122 118.700 0.044 0.000 2.714 148 N HA -0.167 4.780 4.740 0.346 0.000 0.250 148 N C 0.651 176.186 175.510 0.043 0.000 1.117 148 N CA 1.486 54.562 53.050 0.043 0.000 0.719 148 N CB -0.785 37.723 38.487 0.035 0.000 1.081 148 N HN 0.911 nan 8.380 nan 0.000 0.557 149 G N -0.102 108.727 108.800 0.048 0.000 2.829 149 G HA2 0.455 4.623 3.960 0.346 0.000 0.173 149 G HA3 0.455 4.623 3.960 0.346 0.000 0.173 149 G C 0.097 175.030 174.900 0.054 0.000 1.476 149 G CA 0.048 45.176 45.100 0.047 0.000 1.072 149 G HN 0.344 nan 8.290 nan 0.000 0.577 150 Q N -1.100 118.733 119.800 0.055 0.000 2.433 150 Q HA 0.610 5.157 4.340 0.346 0.000 0.279 150 Q C -0.859 175.183 176.000 0.071 0.000 1.105 150 Q CA -0.904 54.936 55.803 0.061 0.000 0.815 150 Q CB 1.887 30.655 28.738 0.051 0.000 1.403 150 Q HN 0.355 nan 8.270 nan 0.000 0.435 151 L N 1.618 122.890 121.223 0.082 0.000 2.483 151 L HA 0.266 4.813 4.340 0.346 0.000 0.276 151 L C 0.548 177.465 176.870 0.078 0.000 1.213 151 L CA -0.183 54.712 54.840 0.092 0.000 0.843 151 L CB 0.329 42.446 42.059 0.095 0.000 1.107 151 L HN 0.870 nan 8.230 nan 0.000 0.487 152 A N 2.800 125.675 122.820 0.092 0.000 2.466 152 A HA 0.101 4.628 4.320 0.346 0.000 0.238 152 A C 0.839 178.500 177.584 0.130 0.000 1.074 152 A CA -0.020 52.073 52.037 0.093 0.000 0.774 152 A CB 0.416 19.460 19.000 0.073 0.000 1.015 152 A HN 0.911 nan 8.150 nan 0.000 0.498 153 Q N -0.209 119.649 119.800 0.097 0.000 2.165 153 Q HA 0.018 4.565 4.340 0.346 0.000 0.197 153 Q C 0.561 176.650 176.000 0.149 0.000 0.952 153 Q CA 1.345 57.202 55.803 0.090 0.000 0.848 153 Q CB -0.043 28.723 28.738 0.046 0.000 0.931 153 Q HN 0.942 nan 8.270 nan 0.000 0.470 154 T N -1.178 113.420 114.554 0.075 0.000 2.895 154 T HA 0.451 5.008 4.350 0.346 0.000 0.283 154 T C -0.180 174.393 174.700 -0.211 0.000 1.014 154 T CA -0.928 61.123 62.100 -0.082 0.000 1.037 154 T CB 1.557 70.305 68.868 -0.199 0.000 1.006 154 T HN 0.020 nan 8.240 nan 0.000 0.468 155 L N 2.525 123.446 121.223 -0.504 0.000 2.578 155 L HA 0.196 4.744 4.340 0.346 0.000 0.279 155 L C 0.023 176.644 176.870 -0.414 0.000 1.227 155 L CA 0.855 55.177 54.840 -0.863 0.000 0.900 155 L CB -0.047 41.577 42.059 -0.725 0.000 1.144 155 L HN 0.637 nan 8.230 nan 0.000 0.496 156 Q N 4.498 124.068 119.800 -0.384 0.000 2.297 156 Q HA 0.460 5.007 4.340 0.346 0.000 0.268 156 Q C -1.136 174.780 176.000 -0.140 0.000 1.045 156 Q CA -0.585 55.119 55.803 -0.165 0.000 0.861 156 Q CB 2.076 30.750 28.738 -0.107 0.000 1.344 156 Q HN 0.763 nan 8.270 nan 0.000 0.452 157 Q N -0.734 119.052 119.800 -0.024 0.000 2.389 157 Q HA 0.875 5.422 4.340 0.346 0.000 0.277 157 Q C -1.745 174.350 176.000 0.158 0.000 1.082 157 Q CA -1.074 54.740 55.803 0.019 0.000 0.810 157 Q CB 2.263 31.032 28.738 0.051 0.000 1.374 157 Q HN 0.534 nan 8.270 nan 0.000 0.422 158 A N 1.981 124.929 122.820 0.214 0.000 2.449 158 A HA 0.500 5.027 4.320 0.346 0.000 0.302 158 A C -2.071 175.638 177.584 0.209 0.000 1.048 158 A CA -0.663 51.509 52.037 0.225 0.000 0.708 158 A CB 1.292 20.364 19.000 0.119 0.000 1.274 158 A HN 0.732 nan 8.150 nan 0.000 0.410 159 Y N 2.606 122.893 120.300 -0.021 0.000 2.480 159 Y HA 0.554 5.311 4.550 0.345 0.000 0.341 159 Y C -0.747 175.054 175.900 -0.164 0.000 1.031 159 Y CA -0.092 57.809 58.100 -0.331 0.000 1.295 159 Y CB 0.339 38.620 38.460 -0.298 0.000 1.162 159 Y HN 0.490 nan 8.280 nan 0.000 0.523 160 L N 9.933 130.781 121.223 -0.625 0.000 2.427 160 L HA 0.384 4.931 4.340 0.346 0.000 0.264 160 L C -2.532 174.046 176.870 -0.487 0.000 0.989 160 L CA -2.215 52.400 54.840 -0.375 0.000 0.865 160 L CB 1.782 43.753 42.059 -0.145 0.000 1.209 160 L HN 0.543 nan 8.230 nan 0.000 0.430 161 P HA 0.063 nan 4.420 nan 0.000 0.268 161 P C 0.076 177.275 177.300 -0.169 0.000 1.204 161 P CA -0.129 62.789 63.100 -0.302 0.000 0.768 161 P CB 0.554 32.167 31.700 -0.145 0.000 0.842 162 T N -0.232 114.227 114.554 -0.158 0.000 2.900 162 T HA 0.279 4.836 4.350 0.346 0.000 0.307 162 T C -0.002 174.666 174.700 -0.054 0.000 1.065 162 T CA -0.426 61.614 62.100 -0.101 0.000 1.105 162 T CB 0.127 68.927 68.868 -0.113 0.000 0.979 162 T HN 0.099 nan 8.240 nan 0.000 0.544 163 V N 3.782 123.681 119.914 -0.025 0.000 2.407 163 V HA 0.321 4.648 4.120 0.346 0.000 0.291 163 V C -0.062 176.007 176.094 -0.042 0.000 1.018 163 V CA -1.097 61.179 62.300 -0.040 0.000 0.842 163 V CB 1.155 32.967 31.823 -0.017 0.000 0.996 163 V HN 1.158 nan 8.190 nan 0.000 0.426 164 D N 2.847 123.215 120.400 -0.052 0.000 2.361 164 D HA -0.043 4.805 4.640 0.346 0.000 0.239 164 D C 1.064 177.366 176.300 0.003 0.000 1.200 164 D CA -0.202 53.794 54.000 -0.006 0.000 0.915 164 D CB 0.692 41.492 40.800 -0.000 0.000 1.170 164 D HN 0.477 nan 8.370 nan 0.000 0.444 165 Y N 1.335 121.608 120.300 -0.045 0.000 2.151 165 Y HA -0.258 4.499 4.550 0.344 0.000 0.284 165 Y C 2.424 178.301 175.900 -0.038 0.000 1.166 165 Y CA 2.758 60.840 58.100 -0.031 0.000 1.163 165 Y CB -0.615 37.834 38.460 -0.018 0.000 0.974 165 Y HN 0.509 nan 8.280 nan 0.000 0.511 166 A N 0.317 123.120 122.820 -0.028 0.000 1.908 166 A HA -0.193 4.334 4.320 0.346 0.000 0.218 166 A C 2.295 179.753 177.584 -0.210 0.000 1.181 166 A CA 2.155 54.127 52.037 -0.110 0.000 0.627 166 A CB -1.084 17.913 19.000 -0.006 0.000 0.818 166 A HN 0.600 nan 8.150 nan 0.000 0.445 167 I N 0.036 120.466 120.570 -0.234 0.000 2.193 167 I HA -0.257 4.120 4.170 0.346 0.000 0.240 167 I C 2.730 178.528 176.117 -0.531 0.000 1.084 167 I CA 1.359 62.425 61.300 -0.391 0.000 1.365 167 I CB -0.530 37.197 38.000 -0.456 0.000 1.064 167 I HN 0.633 nan 8.210 nan 0.000 0.410 168 C N -0.219 118.848 119.300 -0.389 0.000 2.456 168 C HA 0.033 4.700 4.460 0.346 0.000 0.279 168 C C 2.123 177.096 174.990 -0.029 0.000 1.427 168 C CA -0.057 58.860 59.018 -0.168 0.000 1.778 168 C CB -1.917 25.843 27.740 0.033 0.000 1.842 168 C HN 0.533 nan 8.230 nan 0.000 0.531 169 S N 1.553 117.094 115.700 -0.266 0.000 3.513 169 S HA 0.293 4.971 4.470 0.346 0.000 0.209 169 S C 1.155 175.687 174.600 -0.114 0.000 1.446 169 S CA 0.563 58.612 58.200 -0.252 0.000 1.150 169 S CB -0.757 62.014 63.200 -0.714 0.000 1.266 169 S HN 1.282 nan 8.310 nan 0.000 0.502 170 S N 0.182 115.916 115.700 0.056 0.000 2.569 170 S HA -0.358 4.319 4.470 0.346 0.000 0.331 170 S C 0.685 175.182 174.600 -0.172 0.000 1.248 170 S CA 1.837 60.008 58.200 -0.048 0.000 1.168 170 S CB -1.447 61.714 63.200 -0.064 0.000 0.595 170 S HN 0.785 nan 8.310 nan 0.000 0.517 171 Y N -1.072 119.171 120.300 -0.096 0.000 2.984 171 Y HA 0.479 5.235 4.550 0.344 0.000 0.193 171 Y C 1.939 177.722 175.900 -0.195 0.000 0.897 171 Y CA 0.167 58.178 58.100 -0.150 0.000 1.183 171 Y CB -0.704 37.735 38.460 -0.035 0.000 1.064 171 Y HN 0.223 nan 8.280 nan 0.000 0.462 172 W N 0.198 121.609 121.300 0.186 0.000 3.177 172 W HA 0.356 5.224 4.660 0.347 0.000 0.309 172 W C 1.274 177.835 176.519 0.069 0.000 1.224 172 W CA 0.700 58.113 57.345 0.113 0.000 1.718 172 W CB -0.036 29.500 29.460 0.128 0.000 1.078 172 W HN 0.647 nan 8.180 nan 0.000 0.618 173 G N 1.281 110.219 108.800 0.230 0.000 2.596 173 G HA2 -0.418 3.749 3.960 0.346 0.000 0.295 173 G HA3 -0.418 3.749 3.960 0.346 0.000 0.295 173 G C 0.926 175.901 174.900 0.125 0.000 1.240 173 G CA 0.952 46.132 45.100 0.132 0.000 0.985 173 G HN 0.359 nan 8.290 nan 0.000 0.555 174 S N -0.356 115.410 115.700 0.110 0.000 2.754 174 S HA 0.269 4.946 4.470 0.346 0.000 0.223 174 S C 1.669 176.342 174.600 0.122 0.000 0.951 174 S CA 1.352 59.613 58.200 0.101 0.000 0.954 174 S CB 0.257 63.501 63.200 0.074 0.000 0.780 174 S HN 0.792 nan 8.310 nan 0.000 0.509 175 T N 1.453 116.122 114.554 0.190 0.000 2.942 175 T HA 0.100 4.658 4.350 0.346 0.000 0.265 175 T C 0.810 175.597 174.700 0.145 0.000 1.062 175 T CA 0.445 62.660 62.100 0.191 0.000 1.139 175 T CB -0.027 69.088 68.868 0.411 0.000 0.883 175 T HN 0.392 nan 8.240 nan 0.000 0.468 176 V N 1.841 121.845 119.914 0.150 0.000 2.743 176 V HA 0.455 4.783 4.120 0.346 0.000 0.301 176 V C -0.671 175.538 176.094 0.192 0.000 1.057 176 V CA -0.506 61.858 62.300 0.107 0.000 1.006 176 V CB 1.267 33.128 31.823 0.063 0.000 1.024 176 V HN 0.070 nan 8.190 nan 0.000 0.473 177 K N 3.533 124.044 120.400 0.184 0.000 2.395 177 K HA 0.366 4.894 4.320 0.346 0.000 0.245 177 K C 0.453 177.121 176.600 0.114 0.000 1.017 177 K CA -0.789 55.599 56.287 0.168 0.000 0.852 177 K CB 1.101 33.615 32.500 0.022 0.000 1.311 177 K HN 0.614 nan 8.250 nan 0.000 0.452 178 N N 0.475 119.098 118.700 -0.127 0.000 2.381 178 N HA -0.141 4.807 4.740 0.346 0.000 0.182 178 N C 0.821 176.251 175.510 -0.132 0.000 1.025 178 N CA 1.418 54.284 53.050 -0.308 0.000 0.888 178 N CB 0.110 38.335 38.487 -0.436 0.000 0.965 178 N HN 0.522 nan 8.380 nan 0.000 0.438 179 S N -1.275 114.371 115.700 -0.090 0.000 2.660 179 S HA 0.167 4.844 4.470 0.346 0.000 0.223 179 S C 0.511 175.132 174.600 0.035 0.000 0.963 179 S CA -0.137 58.030 58.200 -0.056 0.000 0.932 179 S CB -0.308 62.829 63.200 -0.104 0.000 0.775 179 S HN 0.182 nan 8.310 nan 0.000 0.531 180 M N 0.939 120.558 119.600 0.032 0.000 2.716 180 M HA 0.567 5.254 4.480 0.346 0.000 0.307 180 M C -1.274 175.065 176.300 0.066 0.000 1.223 180 M CA -0.824 54.504 55.300 0.047 0.000 0.871 180 M CB 2.472 35.074 32.600 0.003 0.000 1.739 180 M HN -0.111 nan 8.290 nan 0.000 0.475 181 V N 0.449 120.415 119.914 0.086 0.000 2.628 181 V HA 0.498 4.826 4.120 0.346 0.000 0.306 181 V C -0.904 175.277 176.094 0.145 0.000 1.045 181 V CA -0.784 61.569 62.300 0.090 0.000 0.905 181 V CB 1.851 33.701 31.823 0.044 0.000 0.997 181 V HN 0.954 nan 8.190 nan 0.000 0.436 182 C N 3.330 122.695 119.300 0.109 0.000 2.411 182 C HA 0.976 5.643 4.460 0.346 0.000 0.330 182 C C 0.402 175.482 174.990 0.150 0.000 1.224 182 C CA -0.526 58.582 59.018 0.149 0.000 1.770 182 C CB 0.779 28.593 27.740 0.123 0.000 2.297 182 C HN 1.082 nan 8.230 nan 0.000 0.507 183 A N 2.126 125.092 122.820 0.242 0.000 2.520 183 A HA 0.933 5.460 4.320 0.346 0.000 0.298 183 A C 0.064 177.739 177.584 0.151 0.000 1.051 183 A CA 0.500 52.614 52.037 0.129 0.000 0.690 183 A CB 0.972 19.977 19.000 0.009 0.000 1.281 183 A HN 2.456 nan 8.150 nan 0.000 0.402 184 G N 0.833 109.672 108.800 0.065 0.000 2.545 184 G HA2 0.428 4.595 3.960 0.346 0.000 0.240 184 G HA3 0.428 4.595 3.960 0.346 0.000 0.240 184 G C 1.405 176.367 174.900 0.103 0.000 1.172 184 G CA 1.389 46.529 45.100 0.067 0.000 0.949 184 G HN 2.857 nan 8.290 nan 0.000 0.574 185 G N -0.303 108.558 108.800 0.102 0.000 2.136 185 G HA2 -0.040 4.127 3.960 0.346 0.000 0.242 185 G HA3 -0.040 4.127 3.960 0.346 0.000 0.242 185 G C 0.838 175.764 174.900 0.044 0.000 0.989 185 G CA 1.483 46.635 45.100 0.086 0.000 0.682 185 G HN 2.226 nan 8.290 nan 0.000 0.522 186 D N -0.001 120.426 120.400 0.045 0.000 2.355 186 D HA 0.323 5.171 4.640 0.346 0.000 0.218 186 D C 1.751 178.059 176.300 0.012 0.000 1.004 186 D CA 0.824 54.842 54.000 0.031 0.000 0.880 186 D CB -0.647 40.179 40.800 0.044 0.000 0.911 186 D HN 1.661 nan 8.370 nan 0.000 0.528 187 G N 0.943 109.748 108.800 0.008 0.000 2.165 187 G HA2 -0.319 3.848 3.960 0.346 0.000 0.226 187 G HA3 -0.319 3.848 3.960 0.346 0.000 0.226 187 G C -0.003 174.905 174.900 0.013 0.000 1.035 187 G CA -0.173 44.926 45.100 -0.001 0.000 0.744 187 G HN 0.439 nan 8.290 nan 0.000 0.501 188 R N -0.104 120.427 120.500 0.051 0.000 2.503 188 R HA 0.256 4.804 4.340 0.346 0.000 0.271 188 R C 0.636 176.972 176.300 0.061 0.000 0.960 188 R CA 1.580 57.716 56.100 0.060 0.000 1.104 188 R CB 0.295 30.639 30.300 0.072 0.000 0.879 188 R HN 0.750 nan 8.270 nan 0.000 0.420 189 S N 0.174 115.912 115.700 0.064 0.000 2.611 189 S HA 0.433 5.110 4.470 0.346 0.000 0.270 189 S C -0.426 174.212 174.600 0.062 0.000 1.131 189 S CA -0.356 57.884 58.200 0.068 0.000 0.826 189 S CB 1.156 64.392 63.200 0.060 0.000 1.095 189 S HN 0.756 nan 8.310 nan 0.000 0.461 190 G N 0.438 109.266 108.800 0.048 0.000 2.667 190 G HA2 0.523 4.690 3.960 0.346 0.000 0.250 190 G HA3 0.523 4.690 3.960 0.346 0.000 0.250 190 G C 0.107 175.027 174.900 0.033 0.000 1.212 190 G CA 0.326 45.441 45.100 0.024 0.000 0.874 190 G HN 1.119 nan 8.290 nan 0.000 0.561 191 C N -1.947 117.383 119.300 0.049 0.000 3.214 191 C HA 0.497 5.164 4.460 0.346 0.000 0.378 191 C C -0.665 174.379 174.990 0.089 0.000 2.231 191 C CA -0.931 58.127 59.018 0.067 0.000 1.192 191 C CB 0.990 28.774 27.740 0.073 0.000 2.621 191 C HN 0.627 nan 8.230 nan 0.000 0.433 192 Q N 0.678 120.540 119.800 0.103 0.000 2.297 192 Q HA 0.467 5.015 4.340 0.346 0.000 0.267 192 Q C 0.941 177.039 176.000 0.164 0.000 1.006 192 Q CA 1.643 57.523 55.803 0.128 0.000 0.896 192 Q CB 0.186 28.992 28.738 0.114 0.000 1.186 192 Q HN 1.347 nan 8.270 nan 0.000 0.392 193 G N 2.566 111.484 108.800 0.197 0.000 2.213 193 G HA2 -0.221 3.947 3.960 0.346 0.000 0.226 193 G HA3 -0.221 3.947 3.960 0.346 0.000 0.226 193 G C 0.483 175.585 174.900 0.337 0.000 0.992 193 G CA 0.119 45.394 45.100 0.291 0.000 0.632 193 G HN 0.604 nan 8.290 nan 0.000 0.511 194 D N 0.959 121.489 120.400 0.216 0.000 2.346 194 D HA 0.207 5.054 4.640 0.346 0.000 0.206 194 D C 1.404 177.783 176.300 0.132 0.000 1.001 194 D CA 0.707 54.813 54.000 0.178 0.000 0.871 194 D CB 0.101 40.966 40.800 0.108 0.000 0.943 194 D HN 0.353 nan 8.370 nan 0.000 0.518 195 S N -0.372 115.402 115.700 0.123 0.000 2.573 195 S HA 0.262 4.940 4.470 0.346 0.000 0.297 195 S C 1.576 176.178 174.600 0.003 0.000 1.280 195 S CA 0.916 59.169 58.200 0.087 0.000 1.061 195 S CB 0.772 64.083 63.200 0.185 0.000 0.812 195 S HN 0.483 nan 8.310 nan 0.000 0.500 196 G N 2.056 110.836 108.800 -0.033 0.000 2.225 196 G HA2 -0.191 3.976 3.960 0.346 0.000 0.254 196 G HA3 -0.191 3.976 3.960 0.346 0.000 0.254 196 G C 0.408 175.318 174.900 0.017 0.000 0.988 196 G CA -0.024 45.042 45.100 -0.056 0.000 0.625 196 G HN 1.142 nan 8.290 nan 0.000 0.527 197 G N 0.837 109.673 108.800 0.060 0.000 2.599 197 G HA2 0.632 4.799 3.960 0.346 0.000 0.264 197 G HA3 0.632 4.799 3.960 0.346 0.000 0.264 197 G C -1.920 172.998 174.900 0.031 0.000 1.200 197 G CA -0.344 44.796 45.100 0.066 0.000 0.896 197 G HN 0.344 nan 8.290 nan 0.000 0.536 198 P HA 0.277 nan 4.420 nan 0.000 0.281 198 P C -1.008 176.074 177.300 -0.365 0.000 1.249 198 P CA -0.568 62.363 63.100 -0.282 0.000 0.810 198 P CB 1.954 33.316 31.700 -0.564 0.000 1.008 199 L N 3.793 124.769 121.223 -0.412 0.000 2.298 199 L HA 0.376 4.923 4.340 0.346 0.000 0.284 199 L C -0.359 176.289 176.870 -0.369 0.000 1.013 199 L CA -0.370 54.167 54.840 -0.505 0.000 0.824 199 L CB 0.209 41.700 42.059 -0.947 0.000 1.221 199 L HN 0.349 nan 8.230 nan 0.000 0.418 200 H N 4.513 123.506 119.070 -0.128 0.000 2.519 200 H HA 0.413 5.171 4.556 0.338 0.000 0.316 200 H C -0.857 174.624 175.328 0.255 0.000 1.065 200 H CA -0.557 55.546 56.048 0.092 0.000 1.264 200 H CB 1.219 30.981 29.762 -0.000 0.000 1.413 200 H HN 0.602 nan 8.280 nan 0.000 0.465 201 c N 4.024 122.859 118.600 0.392 0.000 2.455 201 c HA 0.204 4.981 4.570 0.346 0.000 0.320 201 c C 0.309 174.464 174.090 0.108 0.000 1.226 201 c CA -0.944 55.483 56.329 0.164 0.000 1.569 201 c CB 1.219 43.578 42.510 -0.253 0.000 2.200 201 c HN 0.630 nan 8.230 nan 0.000 0.491 202 L N 4.151 125.319 121.223 -0.092 0.000 2.325 202 L HA 0.613 5.160 4.340 0.346 0.000 0.284 202 L C -0.507 176.260 176.870 -0.172 0.000 1.089 202 L CA 0.603 55.216 54.840 -0.379 0.000 0.836 202 L CB 0.351 42.109 42.059 -0.502 0.000 1.184 202 L HN 0.565 nan 8.230 nan 0.000 0.444 203 V N 5.621 125.474 119.914 -0.102 0.000 2.525 203 V HA 0.404 4.732 4.120 0.346 0.000 0.299 203 V C 0.007 176.085 176.094 -0.027 0.000 1.034 203 V CA -0.930 61.345 62.300 -0.042 0.000 0.863 203 V CB 1.533 33.371 31.823 0.026 0.000 0.999 203 V HN 0.805 nan 8.190 nan 0.000 0.423 204 N N 3.945 122.627 118.700 -0.031 0.000 2.727 204 N HA -0.219 4.728 4.740 0.346 0.000 0.249 204 N C 1.192 176.684 175.510 -0.030 0.000 1.048 204 N CA 1.634 54.672 53.050 -0.021 0.000 0.714 204 N CB -0.940 37.545 38.487 -0.003 0.000 0.959 204 N HN 1.572 nan 8.380 nan 0.000 0.544 205 G N -1.902 106.862 108.800 -0.060 0.000 2.205 205 G HA2 -0.315 3.852 3.960 0.346 0.000 0.261 205 G HA3 -0.315 3.852 3.960 0.346 0.000 0.261 205 G C -0.182 174.672 174.900 -0.076 0.000 0.980 205 G CA 0.611 45.672 45.100 -0.066 0.000 0.632 205 G HN 0.451 nan 8.290 nan 0.000 0.533 206 Q N -0.743 119.016 119.800 -0.068 0.000 2.377 206 Q HA 0.583 5.130 4.340 0.346 0.000 0.271 206 Q C -0.929 175.045 176.000 -0.042 0.000 1.077 206 Q CA -0.830 54.962 55.803 -0.018 0.000 0.820 206 Q CB 1.533 30.297 28.738 0.043 0.000 1.347 206 Q HN 0.280 nan 8.270 nan 0.000 0.444 207 Y N 0.373 120.757 120.300 0.140 0.000 2.335 207 Y HA 0.460 5.221 4.550 0.351 0.000 0.331 207 Y C 0.380 176.418 175.900 0.229 0.000 1.094 207 Y CA 0.032 58.267 58.100 0.225 0.000 1.253 207 Y CB 1.212 39.853 38.460 0.303 0.000 1.203 207 Y HN 0.608 nan 8.280 nan 0.000 0.508 208 A N 2.232 125.303 122.820 0.418 0.000 2.469 208 A HA 0.753 5.281 4.320 0.346 0.000 0.299 208 A C -1.476 176.301 177.584 0.322 0.000 1.098 208 A CA -0.822 51.397 52.037 0.303 0.000 0.737 208 A CB 1.063 20.163 19.000 0.167 0.000 1.312 208 A HN 0.442 nan 8.150 nan 0.000 0.414 209 V N 2.832 122.825 119.914 0.133 0.000 2.353 209 V HA 0.186 4.513 4.120 0.346 0.000 0.264 209 V C 0.747 176.811 176.094 -0.050 0.000 1.049 209 V CA 0.010 62.323 62.300 0.022 0.000 0.896 209 V CB -0.175 31.628 31.823 -0.033 0.000 1.025 209 V HN 0.996 nan 8.190 nan 0.000 0.475 210 H N 3.182 122.208 119.070 -0.073 0.000 2.595 210 H HA 0.275 5.037 4.556 0.343 0.000 0.265 210 H C 1.047 176.322 175.328 -0.089 0.000 0.953 210 H CA 0.727 56.735 56.048 -0.067 0.000 1.197 210 H CB 1.468 31.181 29.762 -0.081 0.000 1.438 210 H HN 0.689 nan 8.280 nan 0.000 0.531 211 G N 0.441 109.207 108.800 -0.057 0.000 2.612 211 G HA2 0.450 4.617 3.960 0.346 0.000 0.298 211 G HA3 0.450 4.617 3.960 0.346 0.000 0.298 211 G C -1.402 173.531 174.900 0.055 0.000 1.336 211 G CA -0.342 44.740 45.100 -0.029 0.000 0.953 211 G HN -0.021 nan 8.290 nan 0.000 0.482 212 V N 1.218 121.225 119.914 0.155 0.000 2.378 212 V HA 0.365 4.692 4.120 0.346 0.000 0.288 212 V C 0.410 176.620 176.094 0.194 0.000 1.016 212 V CA -0.658 61.713 62.300 0.119 0.000 0.840 212 V CB 1.459 33.285 31.823 0.005 0.000 0.994 212 V HN 0.828 nan 8.190 nan 0.000 0.431 213 T N 3.460 118.135 114.554 0.202 0.000 2.867 213 T HA 0.087 4.645 4.350 0.346 0.000 0.297 213 T C 1.010 175.649 174.700 -0.102 0.000 0.989 213 T CA 0.785 62.823 62.100 -0.103 0.000 1.159 213 T CB 1.058 69.880 68.868 -0.077 0.000 0.928 213 T HN 0.838 nan 8.240 nan 0.000 0.538 214 S N 2.285 117.848 115.700 -0.228 0.000 3.039 214 S HA 0.436 5.114 4.470 0.346 0.000 0.251 214 S C -0.164 174.482 174.600 0.078 0.000 1.064 214 S CA -0.433 57.781 58.200 0.023 0.000 0.822 214 S CB 0.220 63.435 63.200 0.025 0.000 0.802 214 S HN 0.684 nan 8.310 nan 0.000 0.519 215 F N 0.303 120.106 119.950 -0.245 0.000 2.686 215 F HA 0.741 5.473 4.527 0.342 0.000 0.311 215 F C -0.170 175.526 175.800 -0.173 0.000 1.128 215 F CA -0.615 57.256 58.000 -0.215 0.000 0.946 215 F CB 1.205 40.070 39.000 -0.225 0.000 1.336 215 F HN 0.044 nan 8.300 nan 0.000 0.457 216 V N -0.136 119.901 119.914 0.206 0.000 5.486 216 V HA 0.589 4.916 4.120 0.346 0.000 0.127 216 V C 0.910 177.319 176.094 0.524 0.000 0.885 216 V CA -0.301 62.172 62.300 0.289 0.000 1.394 216 V CB 0.457 32.370 31.823 0.150 0.000 2.448 216 V HN 0.843 nan 8.190 nan 0.000 0.355 217 R N -0.656 119.935 120.500 0.151 0.000 2.279 217 R HA 0.503 5.050 4.340 0.346 0.000 0.195 217 R C 2.045 178.374 176.300 0.047 0.000 0.905 217 R CA 0.294 56.445 56.100 0.085 0.000 1.044 217 R CB 0.218 30.553 30.300 0.059 0.000 1.056 217 R HN 0.507 nan 8.270 nan 0.000 0.535 218 L N -0.271 120.968 121.223 0.027 0.000 2.240 218 L HA 0.158 4.706 4.340 0.346 0.000 0.211 218 L C 0.898 177.775 176.870 0.012 0.000 1.106 218 L CA 0.510 55.353 54.840 0.005 0.000 0.793 218 L CB 0.210 42.254 42.059 -0.026 0.000 0.927 218 L HN 0.233 nan 8.230 nan 0.000 0.446 219 G N -2.926 105.890 108.800 0.027 0.000 2.340 219 G HA2 0.031 4.199 3.960 0.346 0.000 0.298 219 G HA3 0.031 4.199 3.960 0.346 0.000 0.298 219 G C -0.645 174.283 174.900 0.046 0.000 1.498 219 G CA -0.673 44.446 45.100 0.032 0.000 0.847 219 G HN -0.185 nan 8.290 nan 0.000 0.594 220 C N 0.341 119.670 119.300 0.050 0.000 2.493 220 C HA 0.476 5.143 4.460 0.346 0.000 0.318 220 C C 0.727 175.747 174.990 0.050 0.000 1.411 220 C CA 0.326 59.379 59.018 0.059 0.000 1.589 220 C CB -2.649 25.124 27.740 0.055 0.000 1.595 220 C HN 0.982 nan 8.230 nan 0.000 0.600 221 V N -1.064 118.842 119.914 -0.014 0.000 2.287 221 V HA -0.017 4.310 4.120 0.346 0.000 0.281 221 V C -0.051 175.990 176.094 -0.088 0.000 1.767 221 V CA -0.631 61.634 62.300 -0.058 0.000 0.736 221 V CB -0.324 31.446 31.823 -0.087 0.000 1.269 221 V HN 0.287 nan 8.190 nan 0.000 0.425 222 T N 5.946 120.439 114.554 -0.102 0.000 2.902 222 T HA 0.340 4.897 4.350 0.346 0.000 0.301 222 T C 0.984 175.542 174.700 -0.237 0.000 1.012 222 T CA 0.812 62.836 62.100 -0.128 0.000 1.151 222 T CB 0.120 68.921 68.868 -0.112 0.000 0.946 222 T HN 0.845 nan 8.240 nan 0.000 0.542 223 R N 0.478 120.809 120.500 -0.281 0.000 3.951 223 R HA -0.130 4.417 4.340 0.346 0.000 0.352 223 R C -0.406 175.611 176.300 -0.471 0.000 1.178 223 R CA 0.759 56.510 56.100 -0.582 0.000 0.949 223 R CB -0.862 28.882 30.300 -0.926 0.000 1.452 223 R HN 0.451 nan 8.270 nan 0.000 0.540 224 K N 0.675 120.889 120.400 -0.310 0.000 2.682 224 K HA 0.273 4.800 4.320 0.346 0.000 0.189 224 K C -2.459 174.204 176.600 0.105 0.000 1.062 224 K CA -1.690 54.353 56.287 -0.407 0.000 0.997 224 K CB 1.544 33.710 32.500 -0.557 0.000 1.405 224 K HN 0.011 nan 8.250 nan 0.000 0.588 225 P HA -0.018 nan 4.420 nan 0.000 0.268 225 P C -0.086 177.434 177.300 0.368 0.000 1.208 225 P CA 0.051 63.351 63.100 0.333 0.000 0.777 225 P CB 0.357 32.260 31.700 0.339 0.000 0.875 226 T N 1.106 115.753 114.554 0.155 0.000 2.940 226 T HA 0.173 4.731 4.350 0.346 0.000 0.309 226 T C 0.290 174.783 174.700 -0.345 0.000 1.056 226 T CA 0.012 62.042 62.100 -0.117 0.000 1.137 226 T CB 0.007 68.761 68.868 -0.190 0.000 0.976 226 T HN 0.087 nan 8.240 nan 0.000 0.547 227 V N 4.292 123.735 119.914 -0.785 0.000 2.435 227 V HA 0.562 4.890 4.120 0.346 0.000 0.290 227 V C -0.533 175.029 176.094 -0.888 0.000 1.030 227 V CA -0.738 61.024 62.300 -0.896 0.000 0.881 227 V CB 0.825 31.610 31.823 -1.730 0.000 0.983 227 V HN 0.739 nan 8.190 nan 0.000 0.445 228 F N 0.742 120.509 119.950 -0.305 0.000 2.546 228 F HA 0.486 5.212 4.527 0.332 0.000 0.320 228 F C 0.819 176.544 175.800 -0.126 0.000 1.076 228 F CA -0.825 57.070 58.000 -0.176 0.000 0.928 228 F CB 1.792 40.725 39.000 -0.111 0.000 1.189 228 F HN 0.315 nan 8.300 nan 0.000 0.465 229 T N 1.839 116.442 114.554 0.082 0.000 2.888 229 T HA 0.078 4.635 4.350 0.346 0.000 0.301 229 T C 0.213 174.982 174.700 0.116 0.000 1.001 229 T CA -0.270 61.861 62.100 0.051 0.000 1.147 229 T CB 0.179 69.000 68.868 -0.078 0.000 0.931 229 T HN 0.458 nan 8.240 nan 0.000 0.541 230 R N 3.740 124.336 120.500 0.160 0.000 2.291 230 R HA 0.199 4.746 4.340 0.346 0.000 0.333 230 R C 1.008 177.441 176.300 0.223 0.000 1.082 230 R CA -0.286 55.906 56.100 0.153 0.000 0.948 230 R CB -0.104 30.259 30.300 0.105 0.000 1.009 230 R HN 0.525 nan 8.270 nan 0.000 0.460 231 V N 3.074 123.074 119.914 0.143 0.000 2.332 231 V HA -0.297 4.030 4.120 0.346 0.000 0.248 231 V C 2.196 178.380 176.094 0.150 0.000 1.055 231 V CA 2.336 64.725 62.300 0.150 0.000 1.038 231 V CB -0.480 31.364 31.823 0.035 0.000 0.651 231 V HN 0.946 nan 8.190 nan 0.000 0.450 232 S N 0.888 116.621 115.700 0.054 0.000 2.500 232 S HA -0.053 4.624 4.470 0.346 0.000 0.239 232 S C 1.825 176.431 174.600 0.010 0.000 0.989 232 S CA 1.082 59.292 58.200 0.017 0.000 0.951 232 S CB -0.392 62.802 63.200 -0.011 0.000 0.759 232 S HN 0.596 nan 8.310 nan 0.000 0.523 233 A N -0.252 122.569 122.820 0.002 0.000 2.167 233 A HA 0.307 4.835 4.320 0.346 0.000 0.214 233 A C 1.036 178.374 177.584 -0.410 0.000 1.151 233 A CA 0.333 52.233 52.037 -0.229 0.000 0.735 233 A CB -0.449 18.329 19.000 -0.369 0.000 0.802 233 A HN 0.672 nan 8.150 nan 0.000 0.467 234 Y N -1.426 118.923 120.300 0.081 0.000 2.675 234 Y HA 0.261 5.023 4.550 0.354 0.000 0.248 234 Y C 1.477 177.494 175.900 0.196 0.000 1.161 234 Y CA -0.876 57.330 58.100 0.176 0.000 1.203 234 Y CB 0.417 38.992 38.460 0.191 0.000 1.262 234 Y HN 0.112 nan 8.280 nan 0.000 0.544 235 I N 0.132 120.814 120.570 0.187 0.000 2.163 235 I HA -0.300 4.078 4.170 0.346 0.000 0.243 235 I C 2.350 178.522 176.117 0.092 0.000 1.085 235 I CA 1.990 63.357 61.300 0.111 0.000 1.347 235 I CB -1.305 36.722 38.000 0.045 0.000 1.044 235 I HN 0.270 nan 8.210 nan 0.000 0.408 236 S N -0.233 115.527 115.700 0.100 0.000 2.368 236 S HA -0.239 4.438 4.470 0.346 0.000 0.224 236 S C 1.851 176.508 174.600 0.095 0.000 1.029 236 S CA 0.780 59.022 58.200 0.070 0.000 0.988 236 S CB -1.144 62.094 63.200 0.063 0.000 0.838 236 S HN 0.581 nan 8.310 nan 0.000 0.462 237 W N 2.536 123.858 121.300 0.035 0.000 2.317 237 W HA -0.069 4.793 4.660 0.336 0.000 0.318 237 W C 1.830 178.330 176.519 -0.031 0.000 1.227 237 W CA 1.312 58.677 57.345 0.033 0.000 1.269 237 W CB -0.610 28.964 29.460 0.191 0.000 1.155 237 W HN 0.235 nan 8.180 nan 0.000 0.484 238 I N 0.922 121.471 120.570 -0.035 0.000 2.163 238 I HA -0.417 3.960 4.170 0.346 0.000 0.243 238 I C 2.228 178.087 176.117 -0.430 0.000 1.085 238 I CA 1.785 62.876 61.300 -0.348 0.000 1.347 238 I CB -0.862 37.098 38.000 -0.067 0.000 1.044 238 I HN 0.053 nan 8.210 nan 0.000 0.408 239 N N 1.060 119.614 118.700 -0.243 0.000 2.104 239 N HA -0.177 4.770 4.740 0.346 0.000 0.190 239 N C 1.571 176.914 175.510 -0.278 0.000 1.024 239 N CA 1.314 54.225 53.050 -0.231 0.000 0.853 239 N CB -0.656 37.756 38.487 -0.125 0.000 1.008 239 N HN 0.347 nan 8.380 nan 0.000 0.424 240 N N 0.411 118.944 118.700 -0.277 0.000 2.166 240 N HA -0.071 4.876 4.740 0.346 0.000 0.186 240 N C 1.834 177.122 175.510 -0.370 0.000 1.019 240 N CA 0.497 53.389 53.050 -0.263 0.000 0.856 240 N CB -0.466 37.899 38.487 -0.204 0.000 0.993 240 N HN 0.054 nan 8.380 nan 0.000 0.426 241 V N 1.389 120.936 119.914 -0.611 0.000 2.307 241 V HA -0.119 4.209 4.120 0.346 0.000 0.245 241 V C 2.209 177.941 176.094 -0.603 0.000 1.045 241 V CA 1.122 63.026 62.300 -0.660 0.000 1.024 241 V CB -0.319 30.890 31.823 -1.025 0.000 0.651 241 V HN 0.209 nan 8.190 nan 0.000 0.449 242 I N 0.424 120.542 120.570 -0.754 0.000 2.315 242 I HA -0.186 4.191 4.170 0.346 0.000 0.248 242 I C 2.585 178.527 176.117 -0.291 0.000 1.117 242 I CA 1.343 62.186 61.300 -0.761 0.000 1.404 242 I CB -0.496 37.007 38.000 -0.829 0.000 1.071 242 I HN 0.275 nan 8.210 nan 0.000 0.419 243 A N -0.142 122.534 122.820 -0.241 0.000 2.015 243 A HA -0.143 4.384 4.320 0.346 0.000 0.219 243 A C 2.430 179.968 177.584 -0.076 0.000 1.163 243 A CA 1.922 53.885 52.037 -0.123 0.000 0.646 243 A CB -0.449 18.482 19.000 -0.115 0.000 0.806 243 A HN 0.386 nan 8.150 nan 0.000 0.448 244 S N 0.017 115.659 115.700 -0.097 0.000 2.425 244 S HA 0.041 4.718 4.470 0.346 0.000 0.225 244 S C 0.960 175.568 174.600 0.014 0.000 1.024 244 S CA -0.007 58.166 58.200 -0.046 0.000 0.951 244 S CB -0.106 63.054 63.200 -0.067 0.000 0.796 244 S HN 0.611 nan 8.310 nan 0.000 0.498 245 N N 0.000 118.738 118.700 0.064 0.000 1.763 245 N HA 0.000 4.947 4.740 0.346 0.000 0.220 245 N CA 0.000 53.166 53.050 0.194 0.000 0.885 245 N CB 0.000 38.731 38.487 0.407 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667