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 3hd3_1_A DATA FIRST_RESID 1 DATA SEQUENCE APAAVDWRAR GAVTAVKDQG QcGSCWAFSA IGNVECQWFL AGHPLTNLAE DATA SEQUENCE QMLVScDKTD SGcSGGLMNN AFEWIVQENN GAVYTEDSYP YASGEGISPP DATA SEQUENCE cTTSGHTVGA TITGHVELPQ DEAQIAAWLA VNGPVAVAVD ASSWMTYTGG DATA SEQUENCE VMTScVSEQL DHGVLLVGYN DGAAVPYWII KNSWTTQWGE EGYIRIAKGS DATA SEQUENCE NQcLVKEEAS SAVVG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.639 177.584 0.092 0.000 1.274 1 A CA 0.000 52.088 52.037 0.086 0.000 0.836 1 A CB 0.000 19.063 19.000 0.104 0.000 0.831 2 P HA 0.476 nan 4.420 nan 0.000 0.268 2 P C 1.132 178.488 177.300 0.094 0.000 1.208 2 P CA 0.330 63.458 63.100 0.046 0.000 0.777 2 P CB 0.696 32.379 31.700 -0.029 0.000 0.875 3 A N 1.101 123.930 122.820 0.014 0.000 1.972 3 A HA 0.260 4.739 4.320 0.264 0.000 0.219 3 A C 0.998 178.560 177.584 -0.037 0.000 1.169 3 A CA 1.693 53.737 52.037 0.012 0.000 0.635 3 A CB -0.644 18.332 19.000 -0.040 0.000 0.810 3 A HN 0.773 nan 8.150 nan 0.000 0.446 4 A N -1.905 120.779 122.820 -0.226 0.000 2.547 4 A HA 0.607 5.085 4.320 0.264 0.000 0.297 4 A C -1.164 176.064 177.584 -0.593 0.000 1.056 4 A CA -0.335 51.406 52.037 -0.492 0.000 0.688 4 A CB 1.323 20.140 19.000 -0.304 0.000 1.282 4 A HN 0.594 nan 8.150 nan 0.000 0.400 5 V N 1.409 120.828 119.914 -0.825 0.000 2.888 5 V HA 0.702 4.981 4.120 0.264 0.000 0.309 5 V C -1.562 174.260 176.094 -0.452 0.000 1.114 5 V CA -0.481 61.441 62.300 -0.630 0.000 0.940 5 V CB 2.322 33.775 31.823 -0.618 0.000 1.021 5 V HN 0.960 nan 8.190 nan 0.000 0.426 6 D N 1.770 121.928 120.400 -0.403 0.000 2.323 6 D HA 0.258 5.056 4.640 0.264 0.000 0.242 6 D C 0.040 176.226 176.300 -0.190 0.000 1.347 6 D CA -0.459 53.423 54.000 -0.197 0.000 0.988 6 D CB 0.952 41.675 40.800 -0.129 0.000 1.314 6 D HN 0.476 nan 8.370 nan 0.000 0.564 7 W N 2.519 123.838 121.300 0.032 0.000 2.421 7 W HA -0.011 4.804 4.660 0.258 0.000 0.270 7 W C 2.152 178.677 176.519 0.010 0.000 1.233 7 W CA 0.138 57.511 57.345 0.046 0.000 1.226 7 W CB 0.160 29.677 29.460 0.094 0.000 1.121 7 W HN 0.302 nan 8.180 nan 0.000 0.579 8 R N 0.067 120.663 120.500 0.160 0.000 2.096 8 R HA -0.122 4.376 4.340 0.264 0.000 0.235 8 R C 2.275 178.585 176.300 0.017 0.000 1.127 8 R CA 1.438 57.573 56.100 0.058 0.000 0.968 8 R CB -0.806 29.466 30.300 -0.048 0.000 0.861 8 R HN 0.121 nan 8.270 nan 0.000 0.440 9 A N 0.938 123.751 122.820 -0.013 0.000 2.209 9 A HA -0.045 4.434 4.320 0.264 0.000 0.212 9 A C 1.533 179.117 177.584 -0.001 0.000 1.158 9 A CA 0.739 52.758 52.037 -0.030 0.000 0.742 9 A CB -0.027 18.928 19.000 -0.075 0.000 0.790 9 A HN 0.101 nan 8.150 nan 0.000 0.472 10 R N -1.139 119.393 120.500 0.054 0.000 2.300 10 R HA 0.160 4.659 4.340 0.264 0.000 0.199 10 R C 1.155 177.555 176.300 0.166 0.000 0.920 10 R CA 0.711 56.898 56.100 0.145 0.000 1.046 10 R CB -0.382 30.090 30.300 0.286 0.000 0.984 10 R HN 0.773 nan 8.270 nan 0.000 0.493 11 G N 0.659 109.482 108.800 0.039 0.000 2.137 11 G HA2 -0.303 3.816 3.960 0.264 0.000 0.237 11 G HA3 -0.303 3.816 3.960 0.264 0.000 0.237 11 G C 0.692 175.273 174.900 -0.532 0.000 1.002 11 G CA 0.322 45.354 45.100 -0.114 0.000 0.702 11 G HN 0.462 nan 8.290 nan 0.000 0.515 12 A N -1.036 121.568 122.820 -0.361 0.000 2.308 12 A HA 0.673 5.151 4.320 0.264 0.000 0.217 12 A C 0.842 178.262 177.584 -0.273 0.000 1.216 12 A CA 1.124 52.803 52.037 -0.596 0.000 0.864 12 A CB 0.551 19.618 19.000 0.112 0.000 0.902 12 A HN 1.087 nan 8.150 nan 0.000 0.499 13 V N 1.335 121.178 119.914 -0.118 0.000 2.540 13 V HA 0.392 4.670 4.120 0.264 0.000 0.302 13 V C 0.570 176.675 176.094 0.019 0.000 1.035 13 V CA -0.359 61.953 62.300 0.020 0.000 0.873 13 V CB 1.300 33.211 31.823 0.146 0.000 0.992 13 V HN 0.462 nan 8.190 nan 0.000 0.428 14 T N 2.108 116.685 114.554 0.039 0.000 2.766 14 T HA 0.634 5.143 4.350 0.264 0.000 0.295 14 T C 0.537 175.286 174.700 0.081 0.000 1.024 14 T CA 0.091 62.220 62.100 0.048 0.000 1.018 14 T CB 0.982 69.880 68.868 0.050 0.000 1.002 14 T HN 1.227 nan 8.240 nan 0.000 0.532 15 A N 1.013 123.878 122.820 0.074 0.000 2.507 15 A HA 0.448 4.927 4.320 0.264 0.000 0.235 15 A C 0.578 178.205 177.584 0.071 0.000 1.070 15 A CA -0.671 51.419 52.037 0.087 0.000 0.768 15 A CB -0.321 18.722 19.000 0.071 0.000 1.011 15 A HN 0.874 nan 8.150 nan 0.000 0.502 16 V N 3.097 123.051 119.914 0.067 0.000 2.599 16 V HA 0.057 4.335 4.120 0.264 0.000 0.300 16 V C 0.791 176.883 176.094 -0.003 0.000 1.034 16 V CA 0.545 62.841 62.300 -0.006 0.000 1.115 16 V CB 0.225 32.038 31.823 -0.017 0.000 0.934 16 V HN 0.933 nan 8.190 nan 0.000 0.485 17 K N 2.775 123.151 120.400 -0.041 0.000 2.393 17 K HA 0.537 5.015 4.320 0.264 0.000 0.241 17 K C -0.900 175.580 176.600 -0.199 0.000 1.055 17 K CA -0.887 55.367 56.287 -0.055 0.000 0.951 17 K CB 0.936 33.490 32.500 0.089 0.000 1.285 17 K HN 0.617 nan 8.250 nan 0.000 0.500 18 D N 1.197 121.431 120.400 -0.276 0.000 2.476 18 D HA 0.023 4.822 4.640 0.264 0.000 0.251 18 D C 0.332 176.330 176.300 -0.505 0.000 1.291 18 D CA -0.286 53.542 54.000 -0.286 0.000 0.939 18 D CB 1.194 41.940 40.800 -0.090 0.000 1.221 18 D HN 0.544 nan 8.370 nan 0.000 0.567 19 Q N 2.868 122.224 119.800 -0.739 0.000 2.436 19 Q HA 0.137 4.635 4.340 0.264 0.000 0.209 19 Q C 1.147 177.135 176.000 -0.020 0.000 0.965 19 Q CA 0.687 56.115 55.803 -0.625 0.000 0.910 19 Q CB 0.010 28.378 28.738 -0.617 0.000 0.980 19 Q HN 0.536 nan 8.270 nan 0.000 0.491 20 G N 1.737 110.509 108.800 -0.047 0.000 2.566 20 G HA2 -0.398 3.720 3.960 0.264 0.000 0.280 20 G HA3 -0.398 3.720 3.960 0.264 0.000 0.280 20 G C 0.134 175.008 174.900 -0.044 0.000 1.225 20 G CA 0.425 45.530 45.100 0.008 0.000 0.966 20 G HN 0.478 nan 8.290 nan 0.000 0.560 21 Q N -0.641 119.150 119.800 -0.016 0.000 2.280 21 Q HA 0.312 4.810 4.340 0.264 0.000 0.202 21 Q C 0.844 176.833 176.000 -0.017 0.000 0.903 21 Q CA 0.086 55.860 55.803 -0.049 0.000 0.948 21 Q CB 0.362 29.074 28.738 -0.043 0.000 1.058 21 Q HN 0.570 nan 8.270 nan 0.000 0.493 22 c N -0.279 118.342 118.600 0.035 0.000 2.350 22 c HA 0.570 5.298 4.570 0.264 0.000 0.348 22 c C 1.527 175.669 174.090 0.086 0.000 1.260 22 c CA -0.576 55.797 56.329 0.074 0.000 1.966 22 c CB 0.458 43.053 42.510 0.142 0.000 2.380 22 c HN 0.595 nan 8.230 nan 0.000 0.535 23 G N 3.822 112.681 108.800 0.098 0.000 3.392 23 G HA2 0.151 4.270 3.960 0.264 0.000 0.247 23 G HA3 0.151 4.270 3.960 0.264 0.000 0.247 23 G C 0.860 175.913 174.900 0.255 0.000 1.161 23 G CA 0.463 45.650 45.100 0.145 0.000 1.739 23 G HN 1.075 nan 8.290 nan 0.000 0.619 24 S N -1.122 114.685 115.700 0.177 0.000 2.614 24 S HA -0.042 4.587 4.470 0.264 0.000 0.230 24 S C 2.223 176.749 174.600 -0.125 0.000 0.952 24 S CA 0.159 58.335 58.200 -0.040 0.000 0.949 24 S CB -0.906 62.348 63.200 0.091 0.000 0.786 24 S HN 0.712 nan 8.310 nan 0.000 0.478 25 C N 1.493 120.865 119.300 0.119 0.000 2.391 25 C HA -0.144 4.475 4.460 0.264 0.000 0.276 25 C C 2.727 177.726 174.990 0.015 0.000 1.217 25 C CA 0.790 59.902 59.018 0.157 0.000 1.766 25 C CB -2.123 25.831 27.740 0.356 0.000 2.046 25 C HN 0.886 nan 8.230 nan 0.000 0.475 26 W N 2.659 123.967 121.300 0.014 0.000 2.325 26 W HA -0.077 4.739 4.660 0.259 0.000 0.299 26 W C 2.198 178.633 176.519 -0.141 0.000 1.215 26 W CA 1.668 58.955 57.345 -0.097 0.000 1.244 26 W CB -1.559 27.829 29.460 -0.120 0.000 1.140 26 W HN 0.517 nan 8.180 nan 0.000 0.523 27 A N 0.604 122.788 122.820 -1.060 0.000 1.929 27 A HA -0.014 4.465 4.320 0.264 0.000 0.216 27 A C 1.863 179.048 177.584 -0.664 0.000 1.176 27 A CA 1.210 52.603 52.037 -1.074 0.000 0.628 27 A CB -1.313 16.757 19.000 -1.550 0.000 0.816 27 A HN 0.195 nan 8.150 nan 0.000 0.444 28 F N 0.101 119.782 119.950 -0.448 0.000 2.146 28 F HA -0.120 4.565 4.527 0.264 0.000 0.298 28 F C 2.944 178.611 175.800 -0.222 0.000 1.096 28 F CA 1.476 59.294 58.000 -0.303 0.000 1.275 28 F CB -0.521 38.311 39.000 -0.281 0.000 1.008 28 F HN 0.255 nan 8.300 nan 0.000 0.480 29 S N -0.014 115.652 115.700 -0.057 0.000 2.353 29 S HA -0.222 4.406 4.470 0.264 0.000 0.222 29 S C 2.337 176.912 174.600 -0.041 0.000 1.035 29 S CA 1.348 59.507 58.200 -0.069 0.000 1.025 29 S CB -0.626 62.512 63.200 -0.103 0.000 0.902 29 S HN 0.303 nan 8.310 nan 0.000 0.440 30 A N 1.785 124.532 122.820 -0.122 0.000 1.877 30 A HA 0.014 4.493 4.320 0.264 0.000 0.216 30 A C 2.144 179.769 177.584 0.069 0.000 1.186 30 A CA 1.509 53.484 52.037 -0.104 0.000 0.620 30 A CB -0.715 18.039 19.000 -0.410 0.000 0.822 30 A HN 0.569 nan 8.150 nan 0.000 0.443 31 I N 0.028 120.543 120.570 -0.092 0.000 2.252 31 I HA -0.170 4.159 4.170 0.264 0.000 0.245 31 I C 2.681 178.789 176.117 -0.016 0.000 1.102 31 I CA 1.488 62.735 61.300 -0.088 0.000 1.385 31 I CB -1.952 35.895 38.000 -0.255 0.000 1.064 31 I HN 0.363 nan 8.210 nan 0.000 0.414 32 G N 1.287 110.080 108.800 -0.012 0.000 2.440 32 G HA2 -0.326 3.793 3.960 0.264 0.000 0.218 32 G HA3 -0.326 3.793 3.960 0.264 0.000 0.218 32 G C 1.518 176.465 174.900 0.078 0.000 1.154 32 G CA 0.856 45.977 45.100 0.035 0.000 0.767 32 G HN 0.443 nan 8.290 nan 0.000 0.552 33 N N 0.568 119.335 118.700 0.112 0.000 2.069 33 N HA -0.139 4.760 4.740 0.264 0.000 0.191 33 N C 2.282 177.873 175.510 0.135 0.000 1.031 33 N CA 1.858 54.994 53.050 0.144 0.000 0.852 33 N CB -0.235 38.388 38.487 0.227 0.000 1.018 33 N HN 0.192 nan 8.380 nan 0.000 0.423 34 V N 1.598 121.606 119.914 0.158 0.000 2.343 34 V HA -0.184 4.095 4.120 0.264 0.000 0.247 34 V C 2.259 178.448 176.094 0.158 0.000 1.051 34 V CA 1.706 64.085 62.300 0.133 0.000 1.036 34 V CB -0.654 31.233 31.823 0.108 0.000 0.654 34 V HN 0.345 nan 8.190 nan 0.000 0.451 35 E N -0.663 119.612 120.200 0.125 0.000 2.070 35 E HA -0.269 4.240 4.350 0.264 0.000 0.197 35 E C 2.271 179.011 176.600 0.233 0.000 1.004 35 E CA 1.994 58.492 56.400 0.164 0.000 0.805 35 E CB -0.313 29.446 29.700 0.098 0.000 0.744 35 E HN 0.641 nan 8.360 nan 0.000 0.451 36 C N 0.780 120.176 119.300 0.159 0.000 2.446 36 C HA -0.072 4.547 4.460 0.264 0.000 0.277 36 C C 2.594 177.682 174.990 0.163 0.000 1.275 36 C CA 0.228 59.327 59.018 0.135 0.000 1.727 36 C CB -0.630 27.137 27.740 0.046 0.000 2.010 36 C HN 0.444 nan 8.230 nan 0.000 0.486 37 Q N -0.380 119.503 119.800 0.140 0.000 2.084 37 Q HA -0.192 4.306 4.340 0.264 0.000 0.202 37 Q C 2.071 178.197 176.000 0.210 0.000 0.978 37 Q CA 1.385 57.259 55.803 0.118 0.000 0.844 37 Q CB -0.629 28.170 28.738 0.102 0.000 0.898 37 Q HN 0.891 nan 8.270 nan 0.000 0.426 38 W N 0.465 121.825 121.300 0.100 0.000 2.355 38 W HA -0.255 4.563 4.660 0.262 0.000 0.309 38 W C 1.930 178.589 176.519 0.233 0.000 1.206 38 W CA 1.153 58.584 57.345 0.144 0.000 1.284 38 W CB -0.550 28.964 29.460 0.090 0.000 1.145 38 W HN 0.150 nan 8.180 nan 0.000 0.502 39 F N 1.530 121.554 119.950 0.122 0.000 2.095 39 F HA -0.253 4.433 4.527 0.265 0.000 0.298 39 F C 2.213 177.960 175.800 -0.088 0.000 1.104 39 F CA 2.218 60.218 58.000 0.001 0.000 1.232 39 F CB -0.771 38.273 39.000 0.072 0.000 0.987 39 F HN -0.258 nan 8.300 nan 0.000 0.475 40 L N 0.002 121.211 121.223 -0.024 0.000 2.376 40 L HA -0.061 4.437 4.340 0.264 0.000 0.219 40 L C 2.395 179.108 176.870 -0.263 0.000 1.133 40 L CA 0.658 55.381 54.840 -0.195 0.000 0.816 40 L CB -0.854 41.116 42.059 -0.149 0.000 0.933 40 L HN 0.265 nan 8.230 nan 0.000 0.449 41 A N -0.137 122.538 122.820 -0.241 0.000 2.235 41 A HA 0.291 4.769 4.320 0.264 0.000 0.208 41 A C 1.554 178.807 177.584 -0.551 0.000 1.172 41 A CA 0.730 52.595 52.037 -0.286 0.000 0.786 41 A CB -0.442 18.471 19.000 -0.144 0.000 0.804 41 A HN 0.493 nan 8.150 nan 0.000 0.479 42 G N -0.729 107.686 108.800 -0.642 0.000 2.167 42 G HA2 -0.131 3.987 3.960 0.264 0.000 0.194 42 G HA3 -0.131 3.987 3.960 0.264 0.000 0.194 42 G C -0.277 174.101 174.900 -0.871 0.000 1.027 42 G CA 0.012 44.692 45.100 -0.700 0.000 0.717 42 G HN 0.676 nan 8.290 nan 0.000 0.501 43 H N -0.662 118.059 119.070 -0.581 0.000 2.679 43 H HA 0.443 5.157 4.556 0.264 0.000 0.367 43 H C -2.484 172.742 175.328 -0.169 0.000 1.162 43 H CA -1.883 53.875 56.048 -0.484 0.000 1.181 43 H CB 1.886 31.003 29.762 -1.074 0.000 1.693 43 H HN 0.038 nan 8.280 nan 0.000 0.538 44 P HA -0.084 nan 4.420 nan 0.000 0.265 44 P C 0.051 177.607 177.300 0.427 0.000 1.193 44 P CA -0.345 62.923 63.100 0.279 0.000 0.765 44 P CB 0.476 32.312 31.700 0.227 0.000 0.823 45 L N 4.399 125.911 121.223 0.482 0.000 2.584 45 L HA 0.083 4.582 4.340 0.264 0.000 0.272 45 L C -0.112 176.912 176.870 0.257 0.000 1.195 45 L CA 1.666 56.709 54.840 0.338 0.000 0.920 45 L CB -0.572 41.529 42.059 0.069 0.000 1.173 45 L HN 0.361 nan 8.230 nan 0.000 0.489 46 T N 4.736 119.451 114.554 0.268 0.000 2.881 46 T HA 0.367 4.876 4.350 0.264 0.000 0.290 46 T C -0.433 174.336 174.700 0.115 0.000 1.000 46 T CA -0.802 61.413 62.100 0.191 0.000 0.978 46 T CB 0.956 69.955 68.868 0.217 0.000 0.997 46 T HN 0.455 nan 8.240 nan 0.000 0.443 47 N N 3.190 121.937 118.700 0.078 0.000 2.470 47 N HA 0.357 5.256 4.740 0.264 0.000 0.268 47 N C -0.499 175.021 175.510 0.016 0.000 1.136 47 N CA -0.028 53.049 53.050 0.044 0.000 0.961 47 N CB 0.690 39.205 38.487 0.047 0.000 1.067 47 N HN 0.500 nan 8.380 nan 0.000 0.468 48 L N 0.601 121.810 121.223 -0.023 0.000 2.304 48 L HA 0.663 5.161 4.340 0.264 0.000 0.268 48 L C 0.483 177.293 176.870 -0.101 0.000 1.010 48 L CA -1.261 53.542 54.840 -0.061 0.000 0.813 48 L CB 1.178 43.179 42.059 -0.096 0.000 1.315 48 L HN 0.385 nan 8.230 nan 0.000 0.445 49 A N 0.257 123.009 122.820 -0.114 0.000 2.478 49 A HA 0.345 4.824 4.320 0.264 0.000 0.327 49 A C 0.548 177.929 177.584 -0.339 0.000 1.431 49 A CA -0.413 51.521 52.037 -0.173 0.000 1.014 49 A CB 0.218 19.166 19.000 -0.087 0.000 1.143 49 A HN 0.849 nan 8.150 nan 0.000 0.532 50 E N 0.840 120.764 120.200 -0.461 0.000 2.130 50 E HA -0.260 4.248 4.350 0.264 0.000 0.196 50 E C 1.836 178.120 176.600 -0.526 0.000 0.998 50 E CA 1.797 57.801 56.400 -0.659 0.000 0.806 50 E CB -0.021 28.957 29.700 -1.202 0.000 0.738 50 E HN 0.812 nan 8.360 nan 0.000 0.459 51 Q N -0.038 119.502 119.800 -0.433 0.000 2.226 51 Q HA -0.116 4.382 4.340 0.264 0.000 0.204 51 Q C 1.955 177.437 176.000 -0.864 0.000 0.975 51 Q CA 1.406 56.885 55.803 -0.541 0.000 0.866 51 Q CB -0.181 28.245 28.738 -0.519 0.000 0.915 51 Q HN 0.430 nan 8.270 nan 0.000 0.440 52 M N -0.978 118.047 119.600 -0.959 0.000 2.086 52 M HA -0.189 4.450 4.480 0.264 0.000 0.261 52 M C 1.521 177.539 176.300 -0.469 0.000 1.067 52 M CA 1.538 56.445 55.300 -0.655 0.000 1.116 52 M CB -0.079 32.398 32.600 -0.206 0.000 1.348 52 M HN 0.348 nan 8.290 nan 0.000 0.407 53 L N -0.379 120.561 121.223 -0.471 0.000 2.005 53 L HA -0.183 4.316 4.340 0.264 0.000 0.207 53 L C 2.439 179.124 176.870 -0.309 0.000 1.072 53 L CA 0.951 55.512 54.840 -0.465 0.000 0.744 53 L CB -0.847 40.965 42.059 -0.411 0.000 0.895 53 L HN 0.181 nan 8.230 nan 0.000 0.433 54 V N -0.854 118.847 119.914 -0.356 0.000 2.332 54 V HA -0.301 3.978 4.120 0.264 0.000 0.248 54 V C 2.504 178.549 176.094 -0.082 0.000 1.055 54 V CA 2.230 64.435 62.300 -0.158 0.000 1.038 54 V CB -0.483 31.224 31.823 -0.193 0.000 0.651 54 V HN 0.371 nan 8.190 nan 0.000 0.450 55 S N -1.783 113.820 115.700 -0.161 0.000 2.406 55 S HA -0.089 4.539 4.470 0.264 0.000 0.224 55 S C 1.740 176.291 174.600 -0.081 0.000 1.030 55 S CA 1.375 59.529 58.200 -0.077 0.000 0.958 55 S CB -0.086 63.113 63.200 -0.001 0.000 0.811 55 S HN 0.667 nan 8.310 nan 0.000 0.489 56 c N 0.928 119.412 118.600 -0.194 0.000 3.019 56 c HA 0.253 4.981 4.570 0.264 0.000 0.295 56 c C 0.768 174.554 174.090 -0.508 0.000 1.256 56 c CA -0.922 55.303 56.329 -0.173 0.000 1.706 56 c CB -0.647 41.875 42.510 0.020 0.000 2.153 56 c HN 0.471 nan 8.230 nan 0.000 0.618 57 D N 1.576 121.431 120.400 -0.909 0.000 2.422 57 D HA 0.089 4.887 4.640 0.264 0.000 0.227 57 D C 1.008 177.046 176.300 -0.436 0.000 1.190 57 D CA 0.264 53.546 54.000 -1.196 0.000 0.905 57 D CB 0.424 40.605 40.800 -1.031 0.000 1.034 57 D HN 0.108 nan 8.370 nan 0.000 0.507 58 K N 2.131 122.411 120.400 -0.200 0.000 2.487 58 K HA 0.033 4.511 4.320 0.264 0.000 0.192 58 K C 1.383 177.941 176.600 -0.070 0.000 1.027 58 K CA 0.203 56.445 56.287 -0.075 0.000 1.054 58 K CB 0.027 32.538 32.500 0.017 0.000 0.824 58 K HN 0.379 nan 8.250 nan 0.000 0.510 59 T N 1.001 115.511 114.554 -0.075 0.000 2.857 59 T HA -0.047 4.462 4.350 0.264 0.000 0.266 59 T C 0.696 175.266 174.700 -0.217 0.000 1.048 59 T CA 0.985 63.030 62.100 -0.090 0.000 1.139 59 T CB 0.115 68.964 68.868 -0.032 0.000 0.874 59 T HN 0.204 nan 8.240 nan 0.000 0.455 60 D N 0.656 120.849 120.400 -0.345 0.000 2.437 60 D HA 0.386 5.185 4.640 0.264 0.000 0.259 60 D C -0.013 176.057 176.300 -0.383 0.000 1.118 60 D CA -0.259 53.397 54.000 -0.574 0.000 1.017 60 D CB 1.359 41.431 40.800 -1.213 0.000 1.120 60 D HN -0.033 nan 8.370 nan 0.000 0.541 61 S N -0.385 115.075 115.700 -0.401 0.000 2.624 61 S HA 0.389 5.017 4.470 0.264 0.000 0.246 61 S C 0.933 175.533 174.600 -0.000 0.000 1.072 61 S CA -0.082 58.019 58.200 -0.165 0.000 1.045 61 S CB 0.449 63.556 63.200 -0.155 0.000 0.851 61 S HN 0.740 nan 8.310 nan 0.000 0.480 62 G N 1.563 110.462 108.800 0.165 0.000 2.660 62 G HA2 -0.407 3.712 3.960 0.264 0.000 0.321 62 G HA3 -0.407 3.712 3.960 0.264 0.000 0.321 62 G C 1.081 176.196 174.900 0.358 0.000 1.246 62 G CA 0.635 45.920 45.100 0.308 0.000 1.000 62 G HN 0.546 nan 8.290 nan 0.000 0.550 63 c N 1.182 119.890 118.600 0.179 0.000 2.491 63 c HA 0.369 5.098 4.570 0.264 0.000 0.277 63 c C 2.770 176.939 174.090 0.131 0.000 1.455 63 c CA 1.289 57.708 56.329 0.150 0.000 1.758 63 c CB -1.072 41.480 42.510 0.071 0.000 1.745 63 c HN 0.559 nan 8.230 nan 0.000 0.558 64 S N -0.154 115.608 115.700 0.104 0.000 2.557 64 S HA 0.463 5.091 4.470 0.264 0.000 0.223 64 S C 0.763 175.375 174.600 0.020 0.000 0.969 64 S CA 0.731 58.957 58.200 0.044 0.000 0.927 64 S CB 0.134 63.333 63.200 -0.001 0.000 0.806 64 S HN 0.877 nan 8.310 nan 0.000 0.489 65 G N -0.332 108.516 108.800 0.080 0.000 2.497 65 G HA2 0.407 4.526 3.960 0.264 0.000 0.686 65 G HA3 0.407 4.526 3.960 0.264 0.000 0.686 65 G C -0.481 174.027 174.900 -0.652 0.000 1.288 65 G CA -0.548 44.525 45.100 -0.044 0.000 0.899 65 G HN 0.765 nan 8.290 nan 0.000 0.608 66 G N -1.500 106.708 108.800 -0.986 0.000 2.441 66 G HA2 0.692 4.810 3.960 0.264 0.000 0.294 66 G HA3 0.692 4.810 3.960 0.264 0.000 0.294 66 G C -1.497 172.992 174.900 -0.686 0.000 1.393 66 G CA -0.520 43.725 45.100 -1.426 0.000 0.796 66 G HN 1.216 nan 8.290 nan 0.000 0.494 67 L N 0.619 121.510 121.223 -0.552 0.000 2.346 67 L HA 0.384 4.882 4.340 0.264 0.000 0.276 67 L C 1.172 177.914 176.870 -0.214 0.000 1.006 67 L CA -0.997 53.687 54.840 -0.260 0.000 0.817 67 L CB 2.089 44.015 42.059 -0.223 0.000 1.272 67 L HN 0.572 nan 8.230 nan 0.000 0.421 68 M N 1.107 120.592 119.600 -0.190 0.000 2.117 68 M HA -0.123 4.515 4.480 0.264 0.000 0.262 68 M C 1.756 177.632 176.300 -0.706 0.000 1.065 68 M CA 1.605 56.644 55.300 -0.435 0.000 1.114 68 M CB -0.531 31.833 32.600 -0.394 0.000 1.361 68 M HN 0.553 nan 8.290 nan 0.000 0.408 69 N N 0.538 119.014 118.700 -0.373 0.000 2.104 69 N HA -0.149 4.749 4.740 0.264 0.000 0.190 69 N C 1.377 176.706 175.510 -0.302 0.000 1.024 69 N CA 1.250 54.100 53.050 -0.333 0.000 0.853 69 N CB -0.695 37.730 38.487 -0.103 0.000 1.008 69 N HN 0.388 nan 8.380 nan 0.000 0.424 70 N N 1.002 119.573 118.700 -0.214 0.000 2.166 70 N HA -0.052 4.846 4.740 0.264 0.000 0.186 70 N C 1.632 177.100 175.510 -0.070 0.000 1.019 70 N CA 1.107 54.083 53.050 -0.125 0.000 0.856 70 N CB -0.461 37.919 38.487 -0.179 0.000 0.993 70 N HN 0.257 nan 8.380 nan 0.000 0.426 71 A N 0.537 123.260 122.820 -0.162 0.000 1.877 71 A HA -0.088 4.391 4.320 0.264 0.000 0.216 71 A C 1.843 179.457 177.584 0.050 0.000 1.186 71 A CA 1.042 53.054 52.037 -0.041 0.000 0.620 71 A CB -0.831 18.111 19.000 -0.096 0.000 0.822 71 A HN 0.154 nan 8.150 nan 0.000 0.443 72 F N 0.421 120.353 119.950 -0.031 0.000 2.134 72 F HA -0.109 4.575 4.527 0.261 0.000 0.299 72 F C 2.412 178.225 175.800 0.022 0.000 1.097 72 F CA 1.298 59.266 58.000 -0.052 0.000 1.264 72 F CB -0.949 37.901 39.000 -0.250 0.000 1.001 72 F HN 0.330 nan 8.300 nan 0.000 0.479 73 E N -1.276 119.025 120.200 0.168 0.000 2.106 73 E HA -0.259 4.250 4.350 0.264 0.000 0.192 73 E C 2.050 178.744 176.600 0.157 0.000 0.984 73 E CA 1.246 57.754 56.400 0.181 0.000 0.806 73 E CB -0.521 29.270 29.700 0.151 0.000 0.750 73 E HN 0.566 nan 8.360 nan 0.000 0.458 74 W N 1.579 122.889 121.300 0.017 0.000 2.355 74 W HA -0.170 4.649 4.660 0.264 0.000 0.309 74 W C 1.817 178.344 176.519 0.015 0.000 1.206 74 W CA 1.407 58.758 57.345 0.009 0.000 1.284 74 W CB -0.199 29.260 29.460 -0.003 0.000 1.145 74 W HN -0.073 nan 8.180 nan 0.000 0.502 75 I N -0.131 120.586 120.570 0.244 0.000 2.163 75 I HA -0.363 3.966 4.170 0.264 0.000 0.243 75 I C 2.172 178.195 176.117 -0.156 0.000 1.085 75 I CA 1.647 62.965 61.300 0.031 0.000 1.347 75 I CB -1.039 37.062 38.000 0.170 0.000 1.044 75 I HN -0.144 nan 8.210 nan 0.000 0.408 76 V N 0.070 119.959 119.914 -0.043 0.000 2.270 76 V HA -0.229 4.049 4.120 0.264 0.000 0.245 76 V C 2.379 178.398 176.094 -0.124 0.000 1.043 76 V CA 1.604 63.871 62.300 -0.054 0.000 1.014 76 V CB -0.628 31.213 31.823 0.031 0.000 0.645 76 V HN 0.436 nan 8.190 nan 0.000 0.447 77 Q N -0.566 119.151 119.800 -0.138 0.000 2.269 77 Q HA -0.029 4.470 4.340 0.264 0.000 0.201 77 Q C 1.875 177.721 176.000 -0.256 0.000 0.946 77 Q CA 0.883 56.598 55.803 -0.147 0.000 0.877 77 Q CB 0.056 28.749 28.738 -0.075 0.000 0.963 77 Q HN 0.628 nan 8.270 nan 0.000 0.472 78 E N -0.491 119.404 120.200 -0.509 0.000 2.490 78 E HA 0.070 4.578 4.350 0.264 0.000 0.209 78 E C 0.317 176.483 176.600 -0.723 0.000 0.971 78 E CA 0.087 56.094 56.400 -0.655 0.000 0.988 78 E CB 0.384 29.496 29.700 -0.979 0.000 1.029 78 E HN 0.123 nan 8.360 nan 0.000 0.496 79 N N 1.062 119.328 118.700 -0.724 0.000 2.377 79 N HA 0.079 4.978 4.740 0.264 0.000 0.259 79 N C -0.403 174.939 175.510 -0.280 0.000 1.332 79 N CA -0.046 52.700 53.050 -0.508 0.000 0.877 79 N CB 0.017 38.115 38.487 -0.648 0.000 1.299 79 N HN -0.080 nan 8.380 nan 0.000 0.501 80 N N 0.326 118.896 118.700 -0.217 0.000 2.714 80 N HA -0.204 4.694 4.740 0.264 0.000 0.250 80 N C 0.642 176.086 175.510 -0.110 0.000 1.117 80 N CA 1.196 54.169 53.050 -0.128 0.000 0.719 80 N CB -1.132 37.302 38.487 -0.088 0.000 1.081 80 N HN 0.621 nan 8.380 nan 0.000 0.557 81 G N -1.623 107.100 108.800 -0.129 0.000 2.179 81 G HA2 -0.231 3.887 3.960 0.264 0.000 0.260 81 G HA3 -0.231 3.887 3.960 0.264 0.000 0.260 81 G C 0.209 175.034 174.900 -0.126 0.000 0.977 81 G CA 0.950 45.996 45.100 -0.091 0.000 0.641 81 G HN 1.038 nan 8.290 nan 0.000 0.533 82 A N -0.330 122.380 122.820 -0.183 0.000 2.327 82 A HA 0.761 5.240 4.320 0.264 0.000 0.283 82 A C 0.060 177.439 177.584 -0.342 0.000 1.127 82 A CA 0.203 52.086 52.037 -0.256 0.000 0.810 82 A CB 1.451 20.299 19.000 -0.253 0.000 1.066 82 A HN 1.201 nan 8.150 nan 0.000 0.492 83 V N 3.029 122.720 119.914 -0.372 0.000 2.483 83 V HA 0.306 4.584 4.120 0.264 0.000 0.297 83 V C -1.074 174.824 176.094 -0.327 0.000 1.027 83 V CA -0.588 61.501 62.300 -0.351 0.000 0.855 83 V CB 0.908 32.592 31.823 -0.231 0.000 0.995 83 V HN 0.769 nan 8.190 nan 0.000 0.424 84 Y N 1.825 122.107 120.300 -0.029 0.000 2.314 84 Y HA 0.397 5.105 4.550 0.264 0.000 0.334 84 Y C 1.507 177.383 175.900 -0.039 0.000 1.266 84 Y CA -0.638 57.460 58.100 -0.004 0.000 1.391 84 Y CB 0.400 38.909 38.460 0.081 0.000 1.306 84 Y HN 0.780 nan 8.280 nan 0.000 0.558 85 T N -2.138 112.520 114.554 0.173 0.000 2.926 85 T HA 0.046 4.554 4.350 0.264 0.000 0.307 85 T C 1.053 175.820 174.700 0.112 0.000 1.059 85 T CA -0.424 61.732 62.100 0.093 0.000 1.122 85 T CB 0.850 69.773 68.868 0.091 0.000 0.972 85 T HN 0.851 nan 8.240 nan 0.000 0.545 86 E N 0.899 121.138 120.200 0.064 0.000 2.077 86 E HA -0.223 4.285 4.350 0.264 0.000 0.193 86 E C 1.619 178.281 176.600 0.102 0.000 0.989 86 E CA 1.519 57.958 56.400 0.064 0.000 0.800 86 E CB -0.191 29.530 29.700 0.036 0.000 0.746 86 E HN 0.934 nan 8.360 nan 0.000 0.452 87 D N -0.114 120.341 120.400 0.092 0.000 2.149 87 D HA -0.198 4.600 4.640 0.264 0.000 0.194 87 D C 1.945 178.309 176.300 0.106 0.000 1.001 87 D CA 2.149 56.204 54.000 0.091 0.000 0.849 87 D CB -0.163 40.683 40.800 0.077 0.000 0.939 87 D HN 0.203 nan 8.370 nan 0.000 0.449 88 S N -2.379 113.398 115.700 0.128 0.000 2.528 88 S HA -0.040 4.589 4.470 0.264 0.000 0.219 88 S C 0.622 175.374 174.600 0.253 0.000 0.985 88 S CA -0.277 58.011 58.200 0.147 0.000 0.914 88 S CB -0.217 63.060 63.200 0.128 0.000 0.776 88 S HN 0.498 nan 8.310 nan 0.000 0.526 89 Y N 2.101 122.435 120.300 0.055 0.000 2.516 89 Y HA 0.371 5.080 4.550 0.266 0.000 0.329 89 Y C -3.007 172.887 175.900 -0.009 0.000 1.095 89 Y CA -2.679 55.390 58.100 -0.052 0.000 1.213 89 Y CB 1.129 39.373 38.460 -0.360 0.000 1.109 89 Y HN 0.185 nan 8.280 nan 0.000 0.630 90 P HA -0.055 nan 4.420 nan 0.000 0.272 90 P C -0.773 176.641 177.300 0.189 0.000 1.223 90 P CA 0.250 63.466 63.100 0.194 0.000 0.784 90 P CB 0.645 32.435 31.700 0.151 0.000 0.923 91 Y N 1.815 122.129 120.300 0.024 0.000 2.610 91 Y HA 0.228 4.938 4.550 0.266 0.000 0.332 91 Y C 0.899 176.820 175.900 0.036 0.000 1.201 91 Y CA 0.473 58.573 58.100 0.000 0.000 1.465 91 Y CB 0.194 38.684 38.460 0.049 0.000 1.283 91 Y HN 0.501 nan 8.280 nan 0.000 0.563 92 A N 3.113 125.663 122.820 -0.450 0.000 2.569 92 A HA 0.287 4.765 4.320 0.264 0.000 0.284 92 A C 0.523 177.858 177.584 -0.415 0.000 0.948 92 A CA 0.094 51.954 52.037 -0.295 0.000 1.007 92 A CB -0.143 18.803 19.000 -0.090 0.000 1.232 92 A HN 0.553 nan 8.150 nan 0.000 0.530 93 S N -0.672 114.516 115.700 -0.854 0.000 2.629 93 S HA 0.184 4.813 4.470 0.264 0.000 0.236 93 S C 1.707 176.126 174.600 -0.302 0.000 1.010 93 S CA 0.411 58.280 58.200 -0.552 0.000 0.981 93 S CB 0.604 63.500 63.200 -0.507 0.000 0.919 93 S HN 0.682 nan 8.310 nan 0.000 0.514 94 G N 2.049 110.728 108.800 -0.203 0.000 2.448 94 G HA2 -0.166 3.952 3.960 0.264 0.000 0.219 94 G HA3 -0.166 3.952 3.960 0.264 0.000 0.219 94 G C 1.048 175.963 174.900 0.025 0.000 1.127 94 G CA 0.647 45.805 45.100 0.096 0.000 0.766 94 G HN 0.454 nan 8.290 nan 0.000 0.552 95 E N -0.632 119.554 120.200 -0.023 0.000 2.481 95 E HA 0.326 4.834 4.350 0.264 0.000 0.195 95 E C 1.780 178.366 176.600 -0.024 0.000 1.047 95 E CA 0.602 56.990 56.400 -0.021 0.000 0.867 95 E CB 0.118 29.803 29.700 -0.025 0.000 0.858 95 E HN 0.388 nan 8.360 nan 0.000 0.513 96 G N 0.286 109.071 108.800 -0.026 0.000 2.184 96 G HA2 -0.225 3.893 3.960 0.264 0.000 0.206 96 G HA3 -0.225 3.893 3.960 0.264 0.000 0.206 96 G C 0.107 174.993 174.900 -0.023 0.000 0.995 96 G CA -0.249 44.841 45.100 -0.017 0.000 0.651 96 G HN 0.214 nan 8.290 nan 0.000 0.511 97 I N 1.864 122.410 120.570 -0.041 0.000 2.418 97 I HA 0.496 4.825 4.170 0.264 0.000 0.287 97 I C 0.238 176.318 176.117 -0.062 0.000 1.008 97 I CA -0.776 60.502 61.300 -0.038 0.000 1.104 97 I CB 2.013 39.994 38.000 -0.031 0.000 1.264 97 I HN 0.117 nan 8.210 nan 0.000 0.438 98 S N 8.178 123.847 115.700 -0.050 0.000 2.489 98 S HA 0.496 5.125 4.470 0.264 0.000 0.277 98 S C -2.143 172.432 174.600 -0.043 0.000 1.230 98 S CA -1.187 56.970 58.200 -0.072 0.000 1.053 98 S CB 0.623 63.793 63.200 -0.049 0.000 0.955 98 S HN 0.331 nan 8.310 nan 0.000 0.488 99 P HA 0.356 nan 4.420 nan 0.000 0.274 99 P C -2.743 174.569 177.300 0.019 0.000 1.256 99 P CA -1.581 61.515 63.100 -0.006 0.000 0.795 99 P CB -0.869 30.834 31.700 0.005 0.000 1.038 100 P HA -0.033 nan 4.420 nan 0.000 0.266 100 P C 0.138 177.490 177.300 0.086 0.000 1.195 100 P CA -0.164 62.963 63.100 0.044 0.000 0.768 100 P CB 0.045 31.765 31.700 0.035 0.000 0.838 101 c N 3.777 122.438 118.600 0.102 0.000 2.563 101 c HA 0.196 4.925 4.570 0.264 0.000 0.411 101 c C 0.562 174.749 174.090 0.163 0.000 1.386 101 c CA 0.586 57.020 56.329 0.177 0.000 1.703 101 c CB -1.514 41.093 42.510 0.161 0.000 2.596 101 c HN 0.737 nan 8.230 nan 0.000 0.605 102 T N 2.150 116.826 114.554 0.204 0.000 2.786 102 T HA 0.441 4.949 4.350 0.264 0.000 0.283 102 T C 0.669 175.459 174.700 0.151 0.000 0.992 102 T CA 0.048 62.202 62.100 0.090 0.000 0.954 102 T CB 1.453 70.303 68.868 -0.030 0.000 0.934 102 T HN 0.837 nan 8.240 nan 0.000 0.440 103 T N -0.326 114.282 114.554 0.090 0.000 3.054 103 T HA 0.159 4.667 4.350 0.264 0.000 0.259 103 T C 1.147 175.820 174.700 -0.046 0.000 1.092 103 T CA 0.335 62.512 62.100 0.129 0.000 1.121 103 T CB -0.271 68.676 68.868 0.131 0.000 0.912 103 T HN 0.810 nan 8.240 nan 0.000 0.489 104 S N 0.147 115.718 115.700 -0.214 0.000 2.646 104 S HA 0.560 5.189 4.470 0.264 0.000 0.276 104 S C 1.300 175.443 174.600 -0.762 0.000 1.222 104 S CA 0.013 58.002 58.200 -0.351 0.000 1.014 104 S CB 0.739 63.806 63.200 -0.221 0.000 0.991 104 S HN 1.319 nan 8.310 nan 0.000 0.533 105 G N 1.031 109.490 108.800 -0.569 0.000 2.143 105 G HA2 -0.151 3.967 3.960 0.264 0.000 0.248 105 G HA3 -0.151 3.967 3.960 0.264 0.000 0.248 105 G C -0.049 174.472 174.900 -0.633 0.000 0.991 105 G CA 0.356 45.128 45.100 -0.548 0.000 0.689 105 G HN 0.956 nan 8.290 nan 0.000 0.522 106 H N -0.391 118.458 119.070 -0.369 0.000 2.651 106 H HA 0.726 5.441 4.556 0.265 0.000 0.353 106 H C -0.289 174.890 175.328 -0.248 0.000 1.178 106 H CA 0.059 55.841 56.048 -0.444 0.000 1.224 106 H CB 1.675 30.834 29.762 -1.006 0.000 1.702 106 H HN 0.109 nan 8.280 nan 0.000 0.550 107 T N 1.554 116.146 114.554 0.064 0.000 2.812 107 T HA 0.225 4.733 4.350 0.264 0.000 0.282 107 T C 0.131 175.001 174.700 0.283 0.000 0.990 107 T CA -0.689 61.495 62.100 0.139 0.000 0.960 107 T CB 1.540 70.462 68.868 0.090 0.000 0.948 107 T HN 0.211 nan 8.240 nan 0.000 0.438 108 V N 3.313 123.378 119.914 0.252 0.000 2.529 108 V HA 0.309 4.587 4.120 0.264 0.000 0.292 108 V C 1.444 177.537 176.094 -0.000 0.000 1.028 108 V CA 0.567 62.949 62.300 0.135 0.000 1.074 108 V CB 0.932 32.779 31.823 0.040 0.000 0.958 108 V HN 1.177 nan 8.190 nan 0.000 0.481 109 G N 2.967 111.700 108.800 -0.112 0.000 2.850 109 G HA2 0.599 4.717 3.960 0.264 0.000 0.211 109 G HA3 0.599 4.717 3.960 0.264 0.000 0.211 109 G C 0.261 174.751 174.900 -0.684 0.000 1.124 109 G CA 0.739 45.706 45.100 -0.222 0.000 0.769 109 G HN 1.083 nan 8.290 nan 0.000 0.535 110 A N -0.749 121.539 122.820 -0.888 0.000 2.566 110 A HA 0.749 5.227 4.320 0.264 0.000 0.290 110 A C -0.633 176.418 177.584 -0.889 0.000 1.071 110 A CA 0.134 51.130 52.037 -1.736 0.000 0.658 110 A CB 0.819 18.883 19.000 -1.560 0.000 1.285 110 A HN 0.810 nan 8.150 nan 0.000 0.427 111 T N -1.188 112.947 114.554 -0.699 0.000 2.903 111 T HA 0.780 5.289 4.350 0.264 0.000 0.299 111 T C -0.371 174.328 174.700 -0.002 0.000 1.093 111 T CA -0.073 61.905 62.100 -0.204 0.000 1.002 111 T CB 1.176 70.009 68.868 -0.058 0.000 1.127 111 T HN 1.885 nan 8.240 nan 0.000 0.488 112 I N -1.098 119.475 120.570 0.005 0.000 2.934 112 I HA 0.739 5.067 4.170 0.264 0.000 0.306 112 I C 0.632 176.772 176.117 0.039 0.000 1.110 112 I CA -1.060 60.270 61.300 0.051 0.000 1.019 112 I CB 2.572 40.595 38.000 0.038 0.000 1.227 112 I HN 0.830 nan 8.210 nan 0.000 0.434 113 T N -0.289 114.292 114.554 0.045 0.000 2.971 113 T HA 0.668 5.176 4.350 0.264 0.000 0.252 113 T C 0.644 175.365 174.700 0.034 0.000 1.022 113 T CA 0.236 62.356 62.100 0.034 0.000 0.980 113 T CB 0.246 69.135 68.868 0.034 0.000 1.044 113 T HN 1.276 nan 8.240 nan 0.000 0.501 114 G N 0.704 109.530 108.800 0.043 0.000 2.335 114 G HA2 0.489 4.608 3.960 0.264 0.000 0.291 114 G HA3 0.489 4.608 3.960 0.264 0.000 0.291 114 G C -1.911 173.029 174.900 0.066 0.000 1.261 114 G CA -0.478 44.658 45.100 0.060 0.000 0.871 114 G HN 0.844 nan 8.290 nan 0.000 0.491 115 H N -1.920 117.111 119.070 -0.064 0.000 3.037 115 H HA 0.704 5.418 4.556 0.263 0.000 0.355 115 H C -1.254 174.026 175.328 -0.080 0.000 1.263 115 H CA -0.414 55.537 56.048 -0.161 0.000 1.129 115 H CB 1.353 30.988 29.762 -0.211 0.000 1.861 115 H HN 1.322 nan 8.280 nan 0.000 0.546 116 V N -0.566 119.274 119.914 -0.124 0.000 2.667 116 V HA 0.585 4.863 4.120 0.264 0.000 0.308 116 V C -0.202 175.823 176.094 -0.114 0.000 1.048 116 V CA -0.901 61.304 62.300 -0.158 0.000 0.928 116 V CB 1.917 33.672 31.823 -0.113 0.000 1.004 116 V HN 0.825 nan 8.190 nan 0.000 0.444 117 E N 3.916 124.051 120.200 -0.109 0.000 2.133 117 E HA 0.577 5.085 4.350 0.264 0.000 0.274 117 E C -1.003 175.509 176.600 -0.147 0.000 0.930 117 E CA -0.528 55.831 56.400 -0.069 0.000 0.770 117 E CB 2.080 31.780 29.700 -0.000 0.000 1.104 117 E HN 0.644 nan 8.360 nan 0.000 0.403 118 L N 3.937 125.038 121.223 -0.202 0.000 2.399 118 L HA 0.449 4.947 4.340 0.264 0.000 0.265 118 L C -1.984 174.821 176.870 -0.108 0.000 1.089 118 L CA -2.169 52.534 54.840 -0.227 0.000 0.802 118 L CB 0.311 42.163 42.059 -0.345 0.000 1.180 118 L HN 0.263 nan 8.230 nan 0.000 0.454 119 P HA 0.028 nan 4.420 nan 0.000 0.270 119 P C -1.007 176.285 177.300 -0.014 0.000 1.223 119 P CA -0.204 62.883 63.100 -0.022 0.000 0.785 119 P CB 0.330 32.033 31.700 0.006 0.000 0.923 120 Q N 1.391 121.189 119.800 -0.002 0.000 3.184 120 Q HA 0.160 4.659 4.340 0.264 0.000 0.288 120 Q C -0.459 175.558 176.000 0.029 0.000 1.412 120 Q CA 0.368 56.175 55.803 0.007 0.000 0.991 120 Q CB -0.230 28.510 28.738 0.004 0.000 1.688 120 Q HN 0.304 nan 8.270 nan 0.000 0.554 121 D N 0.376 120.803 120.400 0.046 0.000 2.738 121 D HA 0.034 4.833 4.640 0.264 0.000 0.218 121 D C 0.054 176.422 176.300 0.113 0.000 1.345 121 D CA -0.154 53.886 54.000 0.067 0.000 0.943 121 D CB 1.186 42.017 40.800 0.051 0.000 1.514 121 D HN 0.198 nan 8.370 nan 0.000 0.585 122 E N 1.750 122.044 120.200 0.157 0.000 2.110 122 E HA -0.153 4.355 4.350 0.264 0.000 0.193 122 E C 1.808 178.527 176.600 0.198 0.000 0.988 122 E CA 1.270 57.849 56.400 0.298 0.000 0.804 122 E CB 0.235 30.125 29.700 0.317 0.000 0.745 122 E HN 0.548 nan 8.360 nan 0.000 0.458 123 A N 1.199 124.059 122.820 0.067 0.000 1.930 123 A HA -0.228 4.250 4.320 0.264 0.000 0.217 123 A C 2.027 179.639 177.584 0.047 0.000 1.175 123 A CA 1.273 53.305 52.037 -0.008 0.000 0.627 123 A CB -0.314 18.675 19.000 -0.018 0.000 0.815 123 A HN 0.174 nan 8.150 nan 0.000 0.443 124 Q N -0.746 119.107 119.800 0.088 0.000 2.172 124 Q HA 0.007 4.505 4.340 0.264 0.000 0.200 124 Q C 1.979 178.087 176.000 0.181 0.000 0.964 124 Q CA 1.098 56.971 55.803 0.117 0.000 0.855 124 Q CB -0.214 28.578 28.738 0.090 0.000 0.918 124 Q HN 0.738 nan 8.270 nan 0.000 0.444 125 I N 0.761 121.445 120.570 0.190 0.000 2.226 125 I HA -0.264 4.065 4.170 0.264 0.000 0.245 125 I C 2.437 178.793 176.117 0.399 0.000 1.100 125 I CA 1.010 62.454 61.300 0.241 0.000 1.374 125 I CB -0.362 37.740 38.000 0.170 0.000 1.057 125 I HN 0.130 nan 8.210 nan 0.000 0.413 126 A N 0.728 123.771 122.820 0.372 0.000 1.902 126 A HA -0.162 4.317 4.320 0.264 0.000 0.217 126 A C 2.540 180.248 177.584 0.206 0.000 1.181 126 A CA 1.879 54.014 52.037 0.163 0.000 0.623 126 A CB -0.864 17.767 19.000 -0.614 0.000 0.818 126 A HN 0.427 nan 8.150 nan 0.000 0.443 127 A N -1.754 121.167 122.820 0.167 0.000 1.902 127 A HA -0.159 4.319 4.320 0.264 0.000 0.217 127 A C 2.016 179.767 177.584 0.278 0.000 1.181 127 A CA 1.472 53.621 52.037 0.187 0.000 0.623 127 A CB -0.873 18.207 19.000 0.133 0.000 0.818 127 A HN 0.827 nan 8.150 nan 0.000 0.443 128 W N 0.264 121.650 121.300 0.144 0.000 2.379 128 W HA -0.121 4.697 4.660 0.263 0.000 0.307 128 W C 1.920 178.561 176.519 0.203 0.000 1.200 128 W CA 1.677 59.107 57.345 0.141 0.000 1.297 128 W CB -0.177 29.347 29.460 0.106 0.000 1.140 128 W HN 0.306 nan 8.180 nan 0.000 0.507 129 L N 0.900 122.523 121.223 0.667 0.000 2.131 129 L HA -0.125 4.374 4.340 0.264 0.000 0.210 129 L C 2.410 179.653 176.870 0.621 0.000 1.092 129 L CA 2.006 57.230 54.840 0.639 0.000 0.759 129 L CB -0.800 41.681 42.059 0.704 0.000 0.903 129 L HN 0.056 nan 8.230 nan 0.000 0.435 130 A N -0.921 122.211 122.820 0.521 0.000 1.978 130 A HA -0.144 4.335 4.320 0.264 0.000 0.220 130 A C 2.118 179.922 177.584 0.367 0.000 1.170 130 A CA 2.066 54.353 52.037 0.417 0.000 0.636 130 A CB -0.681 18.502 19.000 0.305 0.000 0.810 130 A HN 0.357 nan 8.150 nan 0.000 0.448 131 V N 0.004 120.032 119.914 0.190 0.000 2.575 131 V HA -0.049 4.230 4.120 0.264 0.000 0.242 131 V C 1.530 177.595 176.094 -0.049 0.000 1.045 131 V CA 1.530 63.864 62.300 0.056 0.000 1.065 131 V CB -0.484 31.286 31.823 -0.089 0.000 0.717 131 V HN 0.571 nan 8.190 nan 0.000 0.467 132 N N -0.191 118.296 118.700 -0.355 0.000 2.205 132 N HA 0.313 5.211 4.740 0.264 0.000 0.201 132 N C 0.838 176.014 175.510 -0.557 0.000 1.128 132 N CA 1.007 53.646 53.050 -0.684 0.000 0.867 132 N CB 1.789 39.281 38.487 -1.659 0.000 0.996 132 N HN 0.511 nan 8.380 nan 0.000 0.503 133 G N 1.454 110.006 108.800 -0.414 0.000 2.610 133 G HA2 -0.178 3.941 3.960 0.264 0.000 0.304 133 G HA3 -0.178 3.941 3.960 0.264 0.000 0.304 133 G C -3.107 171.685 174.900 -0.181 0.000 1.309 133 G CA -1.078 43.520 45.100 -0.837 0.000 0.906 133 G HN -0.050 nan 8.290 nan 0.000 0.521 134 P HA 0.449 nan 4.420 nan 0.000 0.269 134 P C -0.266 177.142 177.300 0.180 0.000 1.215 134 P CA -0.244 62.917 63.100 0.101 0.000 0.780 134 P CB 1.097 32.844 31.700 0.078 0.000 0.898 135 V N 1.792 121.807 119.914 0.168 0.000 2.638 135 V HA 0.567 4.846 4.120 0.264 0.000 0.306 135 V C 0.032 176.150 176.094 0.039 0.000 1.052 135 V CA -0.973 61.382 62.300 0.091 0.000 0.885 135 V CB 1.748 33.601 31.823 0.049 0.000 0.999 135 V HN 0.625 nan 8.190 nan 0.000 0.424 136 A N 4.539 127.394 122.820 0.059 0.000 2.401 136 A HA 0.743 5.222 4.320 0.264 0.000 0.259 136 A C -0.184 177.379 177.584 -0.034 0.000 1.103 136 A CA -0.143 51.920 52.037 0.043 0.000 0.789 136 A CB 0.578 19.671 19.000 0.155 0.000 1.035 136 A HN 1.549 nan 8.150 nan 0.000 0.491 137 V N -0.845 119.017 119.914 -0.088 0.000 3.007 137 V HA 0.899 5.178 4.120 0.264 0.000 0.311 137 V C 0.051 176.061 176.094 -0.140 0.000 1.120 137 V CA -0.536 61.689 62.300 -0.124 0.000 0.980 137 V CB 1.208 32.923 31.823 -0.180 0.000 1.033 137 V HN 1.614 nan 8.190 nan 0.000 0.429 138 A N 2.826 125.571 122.820 -0.124 0.000 2.310 138 A HA 0.952 5.431 4.320 0.264 0.000 0.299 138 A C -0.050 177.452 177.584 -0.136 0.000 1.147 138 A CA -0.007 51.952 52.037 -0.130 0.000 0.818 138 A CB 1.152 20.096 19.000 -0.093 0.000 1.096 138 A HN 2.326 nan 8.150 nan 0.000 0.495 139 V N -0.787 119.024 119.914 -0.172 0.000 3.130 139 V HA 0.611 4.890 4.120 0.264 0.000 0.310 139 V C -0.859 175.112 176.094 -0.205 0.000 1.158 139 V CA -1.006 61.185 62.300 -0.181 0.000 1.029 139 V CB 1.988 33.658 31.823 -0.255 0.000 1.057 139 V HN 0.747 nan 8.190 nan 0.000 0.436 140 D N 1.829 122.118 120.400 -0.185 0.000 2.365 140 D HA 0.582 5.381 4.640 0.264 0.000 0.237 140 D C 0.565 176.593 176.300 -0.453 0.000 1.190 140 D CA 0.393 54.273 54.000 -0.199 0.000 0.867 140 D CB 1.463 42.214 40.800 -0.083 0.000 1.050 140 D HN 0.996 nan 8.370 nan 0.000 0.491 141 A N 2.930 125.383 122.820 -0.611 0.000 2.500 141 A HA 0.075 4.554 4.320 0.264 0.000 0.267 141 A C 1.833 179.222 177.584 -0.326 0.000 1.290 141 A CA 0.243 51.639 52.037 -1.069 0.000 0.928 141 A CB -0.218 18.163 19.000 -1.032 0.000 1.066 141 A HN 0.517 nan 8.150 nan 0.000 0.516 142 S N 0.523 116.131 115.700 -0.154 0.000 2.400 142 S HA -0.166 4.462 4.470 0.264 0.000 0.232 142 S C 1.698 176.363 174.600 0.108 0.000 1.025 142 S CA 1.682 59.876 58.200 -0.010 0.000 0.993 142 S CB -0.679 62.516 63.200 -0.009 0.000 0.808 142 S HN 0.976 nan 8.310 nan 0.000 0.478 143 S N -1.402 114.416 115.700 0.197 0.000 2.634 143 S HA 0.227 4.856 4.470 0.264 0.000 0.221 143 S C 0.473 175.403 174.600 0.550 0.000 0.952 143 S CA -0.645 57.749 58.200 0.324 0.000 0.930 143 S CB -0.617 62.757 63.200 0.289 0.000 0.780 143 S HN 0.646 nan 8.310 nan 0.000 0.498 144 W N 1.373 122.840 121.300 0.278 0.000 3.211 144 W HA 0.457 5.176 4.660 0.097 0.000 0.292 144 W C 1.703 178.624 176.519 0.669 0.000 1.268 144 W CA -1.063 56.566 57.345 0.474 0.000 1.702 144 W CB -0.480 29.279 29.460 0.498 0.000 1.092 144 W HN 0.252 nan 8.180 nan 0.000 0.643 145 M N -0.054 119.915 119.600 0.615 0.000 2.108 145 M HA -0.127 4.512 4.480 0.264 0.000 0.261 145 M C 1.769 178.374 176.300 0.509 0.000 1.066 145 M CA 2.211 57.776 55.300 0.442 0.000 1.107 145 M CB -2.349 30.352 32.600 0.169 0.000 1.356 145 M HN 0.080 nan 8.290 nan 0.000 0.406 146 T N -3.513 111.267 114.554 0.376 0.000 3.144 146 T HA 0.015 4.524 4.350 0.264 0.000 0.249 146 T C 0.367 175.152 174.700 0.143 0.000 1.089 146 T CA -0.459 61.778 62.100 0.228 0.000 0.989 146 T CB -0.873 68.080 68.868 0.142 0.000 0.992 146 T HN 0.268 nan 8.240 nan 0.000 0.540 147 Y N 3.189 123.525 120.300 0.059 0.000 2.544 147 Y HA 0.277 5.016 4.550 0.314 0.000 0.330 147 Y C 1.199 176.784 175.900 -0.524 0.000 1.136 147 Y CA 0.498 58.440 58.100 -0.264 0.000 1.417 147 Y CB 0.833 39.054 38.460 -0.398 0.000 1.229 147 Y HN 0.268 nan 8.280 nan 0.000 0.532 148 T N 1.766 115.741 114.554 -0.965 0.000 3.111 148 T HA 0.606 5.114 4.350 0.264 0.000 0.284 148 T C 0.341 174.490 174.700 -0.919 0.000 0.983 148 T CA 0.085 61.714 62.100 -0.785 0.000 0.900 148 T CB -0.087 68.545 68.868 -0.393 0.000 1.132 148 T HN 1.204 nan 8.240 nan 0.000 0.531 149 G N -0.795 107.064 108.800 -1.568 0.000 2.339 149 G HA2 0.515 4.633 3.960 0.264 0.000 0.381 149 G HA3 0.515 4.633 3.960 0.264 0.000 0.381 149 G C -0.125 174.438 174.900 -0.561 0.000 1.400 149 G CA -0.132 44.405 45.100 -0.938 0.000 1.002 149 G HN 1.699 nan 8.290 nan 0.000 0.633 150 G N -2.358 106.313 108.800 -0.215 0.000 2.663 150 G HA2 0.320 4.439 3.960 0.264 0.000 0.686 150 G HA3 0.320 4.439 3.960 0.264 0.000 0.686 150 G C -0.360 174.549 174.900 0.015 0.000 1.288 150 G CA 0.163 45.209 45.100 -0.090 0.000 0.836 150 G HN 1.872 nan 8.290 nan 0.000 0.584 151 V N 1.906 121.803 119.914 -0.028 0.000 2.427 151 V HA 0.427 4.705 4.120 0.264 0.000 0.268 151 V C 1.277 177.398 176.094 0.045 0.000 1.046 151 V CA 0.192 62.483 62.300 -0.015 0.000 0.970 151 V CB 1.266 33.088 31.823 -0.002 0.000 1.001 151 V HN 0.800 nan 8.190 nan 0.000 0.476 152 M N 5.383 125.002 119.600 0.031 0.000 2.251 152 M HA 0.093 4.732 4.480 0.264 0.000 0.346 152 M C 1.058 177.402 176.300 0.073 0.000 1.499 152 M CA 0.272 55.594 55.300 0.037 0.000 1.128 152 M CB 0.742 33.294 32.600 -0.080 0.000 1.809 152 M HN 0.866 nan 8.290 nan 0.000 0.464 153 T N -1.209 113.394 114.554 0.081 0.000 3.044 153 T HA 0.168 4.677 4.350 0.264 0.000 0.260 153 T C 0.572 175.327 174.700 0.091 0.000 1.019 153 T CA 0.275 62.426 62.100 0.086 0.000 0.921 153 T CB -0.132 68.777 68.868 0.069 0.000 1.053 153 T HN 0.686 nan 8.240 nan 0.000 0.533 154 S N 0.175 115.936 115.700 0.101 0.000 2.665 154 S HA 0.331 4.959 4.470 0.264 0.000 0.235 154 S C 0.148 174.826 174.600 0.131 0.000 1.084 154 S CA -0.798 57.464 58.200 0.103 0.000 1.151 154 S CB -0.934 62.317 63.200 0.085 0.000 1.151 154 S HN 0.478 nan 8.310 nan 0.000 0.461 155 c N 2.346 121.043 118.600 0.162 0.000 2.642 155 c HA 0.427 5.155 4.570 0.264 0.000 0.420 155 c C 0.918 175.113 174.090 0.175 0.000 1.349 155 c CA 0.143 56.606 56.329 0.225 0.000 1.821 155 c CB -0.720 41.966 42.510 0.293 0.000 2.637 155 c HN 0.606 nan 8.230 nan 0.000 0.605 156 V N 7.748 127.765 119.914 0.172 0.000 2.485 156 V HA 0.173 4.451 4.120 0.264 0.000 0.287 156 V C 0.678 176.825 176.094 0.089 0.000 1.022 156 V CA 0.815 63.183 62.300 0.113 0.000 1.067 156 V CB 1.128 33.008 31.823 0.096 0.000 0.967 156 V HN 1.002 nan 8.190 nan 0.000 0.479 157 S N 4.482 120.224 115.700 0.070 0.000 2.062 157 S HA 0.344 4.972 4.470 0.264 0.000 0.163 157 S C 0.586 175.205 174.600 0.033 0.000 1.612 157 S CA -0.633 57.601 58.200 0.056 0.000 1.251 157 S CB 0.314 63.558 63.200 0.074 0.000 1.174 157 S HN 0.881 nan 8.310 nan 0.000 0.428 158 E N 0.767 120.978 120.200 0.018 0.000 2.354 158 E HA 0.177 4.686 4.350 0.264 0.000 0.203 158 E C -0.159 176.440 176.600 -0.003 0.000 0.841 158 E CA 0.128 56.534 56.400 0.010 0.000 1.046 158 E CB 0.410 30.118 29.700 0.013 0.000 1.040 158 E HN 0.245 nan 8.360 nan 0.000 0.504 159 Q N 0.749 120.540 119.800 -0.015 0.000 2.309 159 Q HA 0.375 4.873 4.340 0.264 0.000 0.273 159 Q C -0.941 175.034 176.000 -0.041 0.000 1.040 159 Q CA -0.290 55.499 55.803 -0.024 0.000 0.834 159 Q CB 2.413 31.137 28.738 -0.023 0.000 1.345 159 Q HN 0.120 nan 8.270 nan 0.000 0.414 160 L N 3.053 124.250 121.223 -0.044 0.000 2.462 160 L HA 0.089 4.587 4.340 0.264 0.000 0.272 160 L C 0.621 177.461 176.870 -0.050 0.000 1.166 160 L CA 0.500 55.306 54.840 -0.057 0.000 0.880 160 L CB 0.169 42.196 42.059 -0.054 0.000 1.142 160 L HN 0.705 nan 8.230 nan 0.000 0.473 161 D N -0.416 119.953 120.400 -0.052 0.000 2.530 161 D HA 0.099 4.898 4.640 0.264 0.000 0.253 161 D C -0.093 176.239 176.300 0.054 0.000 1.338 161 D CA -0.181 53.807 54.000 -0.019 0.000 0.806 161 D CB 0.217 40.992 40.800 -0.040 0.000 1.160 161 D HN 0.448 nan 8.370 nan 0.000 0.514 162 H N -0.529 118.462 119.070 -0.130 0.000 3.046 162 H HA 0.657 5.364 4.556 0.251 0.000 0.361 162 H C -1.139 174.107 175.328 -0.136 0.000 1.235 162 H CA -0.461 55.506 56.048 -0.134 0.000 1.146 162 H CB 2.113 31.717 29.762 -0.265 0.000 1.859 162 H HN 0.056 nan 8.280 nan 0.000 0.548 163 G N 2.207 110.727 108.800 -0.466 0.000 2.544 163 G HA2 0.596 4.715 3.960 0.264 0.000 0.313 163 G HA3 0.596 4.715 3.960 0.264 0.000 0.313 163 G C -0.845 173.679 174.900 -0.626 0.000 1.316 163 G CA -0.041 44.822 45.100 -0.396 0.000 0.944 163 G HN 0.778 nan 8.290 nan 0.000 0.489 164 V N 0.104 119.764 119.914 -0.423 0.000 3.069 164 V HA 0.882 5.161 4.120 0.264 0.000 0.312 164 V C -1.401 174.605 176.094 -0.146 0.000 1.369 164 V CA -1.310 60.795 62.300 -0.324 0.000 1.047 164 V CB 1.667 33.318 31.823 -0.287 0.000 1.098 164 V HN 0.811 nan 8.190 nan 0.000 0.473 165 L N 0.883 122.061 121.223 -0.075 0.000 2.446 165 L HA 0.619 5.118 4.340 0.264 0.000 0.268 165 L C -0.916 175.993 176.870 0.063 0.000 0.975 165 L CA -0.286 54.556 54.840 0.002 0.000 0.848 165 L CB 1.386 43.462 42.059 0.028 0.000 1.225 165 L HN 0.722 nan 8.230 nan 0.000 0.410 166 L N 5.736 126.991 121.223 0.052 0.000 2.418 166 L HA 0.228 4.727 4.340 0.264 0.000 0.274 166 L C 1.105 178.140 176.870 0.274 0.000 1.135 166 L CA -0.223 54.696 54.840 0.131 0.000 0.870 166 L CB 0.983 43.036 42.059 -0.011 0.000 1.154 166 L HN 0.679 nan 8.230 nan 0.000 0.462 167 V N -0.448 119.688 119.914 0.370 0.000 3.477 167 V HA 0.664 4.942 4.120 0.264 0.000 0.297 167 V C 0.556 176.947 176.094 0.495 0.000 1.433 167 V CA 0.468 63.028 62.300 0.433 0.000 1.052 167 V CB 0.183 32.242 31.823 0.393 0.000 0.895 167 V HN 0.859 nan 8.190 nan 0.000 0.438 168 G N -0.063 109.032 108.800 0.492 0.000 2.322 168 G HA2 0.560 4.678 3.960 0.264 0.000 0.295 168 G HA3 0.560 4.678 3.960 0.264 0.000 0.295 168 G C -1.635 173.552 174.900 0.478 0.000 1.369 168 G CA -0.084 45.226 45.100 0.350 0.000 0.821 168 G HN 1.100 nan 8.290 nan 0.000 0.536 169 Y N -1.682 118.708 120.300 0.151 0.000 2.725 169 Y HA 0.838 5.542 4.550 0.258 0.000 0.333 169 Y C -1.358 174.384 175.900 -0.263 0.000 1.242 169 Y CA -1.608 56.457 58.100 -0.058 0.000 1.059 169 Y CB 1.894 40.157 38.460 -0.329 0.000 1.306 169 Y HN 0.708 nan 8.280 nan 0.000 0.454 170 N N 0.962 119.437 118.700 -0.375 0.000 2.571 170 N HA 0.240 5.138 4.740 0.264 0.000 0.286 170 N C -1.250 174.034 175.510 -0.375 0.000 1.138 170 N CA -0.375 52.369 53.050 -0.511 0.000 0.859 170 N CB 1.412 39.388 38.487 -0.851 0.000 1.414 170 N HN 0.839 nan 8.380 nan 0.000 0.529 171 D N 1.640 121.966 120.400 -0.123 0.000 2.348 171 D HA 0.155 4.954 4.640 0.264 0.000 0.211 171 D C 1.504 177.734 176.300 -0.118 0.000 0.998 171 D CA 0.632 54.560 54.000 -0.120 0.000 0.873 171 D CB 0.334 41.102 40.800 -0.054 0.000 0.925 171 D HN 0.751 nan 8.370 nan 0.000 0.524 172 G N 0.196 108.923 108.800 -0.123 0.000 2.744 172 G HA2 0.244 4.362 3.960 0.264 0.000 0.211 172 G HA3 0.244 4.362 3.960 0.264 0.000 0.211 172 G C 0.805 175.660 174.900 -0.075 0.000 1.146 172 G CA 0.392 45.441 45.100 -0.085 0.000 0.787 172 G HN 0.329 nan 8.290 nan 0.000 0.534 173 A N 0.225 122.981 122.820 -0.108 0.000 2.448 173 A HA 0.571 5.050 4.320 0.264 0.000 0.239 173 A C 2.012 179.597 177.584 0.001 0.000 1.080 173 A CA 0.588 52.607 52.037 -0.030 0.000 0.779 173 A CB 0.302 19.316 19.000 0.024 0.000 1.026 173 A HN 0.860 nan 8.150 nan 0.000 0.499 174 A N 0.971 123.811 122.820 0.033 0.000 1.917 174 A HA 0.092 4.571 4.320 0.264 0.000 0.219 174 A C 0.906 178.513 177.584 0.038 0.000 1.182 174 A CA 1.971 54.025 52.037 0.028 0.000 0.633 174 A CB -0.568 18.451 19.000 0.032 0.000 0.819 174 A HN 1.026 nan 8.150 nan 0.000 0.448 175 V N 1.604 121.562 119.914 0.075 0.000 2.293 175 V HA 0.277 4.555 4.120 0.264 0.000 0.275 175 V C -2.595 173.565 176.094 0.111 0.000 1.021 175 V CA -1.783 60.570 62.300 0.088 0.000 0.815 175 V CB 1.049 32.936 31.823 0.108 0.000 1.025 175 V HN 0.152 nan 8.190 nan 0.000 0.448 176 P HA 0.198 nan 4.420 nan 0.000 0.267 176 P C -1.208 176.078 177.300 -0.023 0.000 1.200 176 P CA 0.329 63.366 63.100 -0.106 0.000 0.772 176 P CB 0.199 31.817 31.700 -0.137 0.000 0.855 177 Y N -1.255 119.008 120.300 -0.062 0.000 2.588 177 Y HA 0.674 5.373 4.550 0.248 0.000 0.343 177 Y C -1.333 174.552 175.900 -0.025 0.000 1.065 177 Y CA -1.699 56.390 58.100 -0.018 0.000 1.038 177 Y CB 0.560 39.052 38.460 0.053 0.000 1.297 177 Y HN 0.316 nan 8.280 nan 0.000 0.467 178 W N 2.202 123.722 121.300 0.366 0.000 2.381 178 W HA 0.707 5.488 4.660 0.200 0.000 0.329 178 W C -0.766 175.971 176.519 0.363 0.000 1.157 178 W CA -0.683 56.864 57.345 0.337 0.000 1.240 178 W CB 1.296 30.899 29.460 0.237 0.000 1.199 178 W HN 0.348 nan 8.180 nan 0.000 0.579 179 I N 4.310 125.260 120.570 0.633 0.000 2.339 179 I HA 0.370 4.699 4.170 0.264 0.000 0.290 179 I C -0.335 176.027 176.117 0.408 0.000 0.994 179 I CA -0.605 60.952 61.300 0.428 0.000 1.191 179 I CB 0.546 38.748 38.000 0.337 0.000 1.343 179 I HN 0.159 nan 8.210 nan 0.000 0.458 180 I N 6.190 126.969 120.570 0.348 0.000 2.466 180 I HA 0.312 4.640 4.170 0.264 0.000 0.289 180 I C -0.216 176.025 176.117 0.207 0.000 1.026 180 I CA -0.841 60.610 61.300 0.251 0.000 1.078 180 I CB 2.171 40.263 38.000 0.154 0.000 1.249 180 I HN 0.524 nan 8.210 nan 0.000 0.429 181 K N 5.039 125.477 120.400 0.064 0.000 2.297 181 K HA 0.246 4.725 4.320 0.264 0.000 0.286 181 K C -0.535 175.896 176.600 -0.282 0.000 1.053 181 K CA -0.262 55.805 56.287 -0.367 0.000 0.940 181 K CB 0.791 33.170 32.500 -0.201 0.000 1.019 181 K HN 0.498 nan 8.250 nan 0.000 0.475 182 N N 0.490 118.967 118.700 -0.373 0.000 2.563 182 N HA 0.236 5.134 4.740 0.264 0.000 0.288 182 N C -0.777 174.477 175.510 -0.426 0.000 1.246 182 N CA -0.505 52.276 53.050 -0.448 0.000 0.946 182 N CB 1.580 39.650 38.487 -0.695 0.000 1.213 182 N HN 0.529 nan 8.380 nan 0.000 0.578 183 S N -0.504 114.873 115.700 -0.538 0.000 2.668 183 S HA 0.305 4.933 4.470 0.264 0.000 0.244 183 S C -0.802 173.664 174.600 -0.222 0.000 1.140 183 S CA -0.659 57.279 58.200 -0.436 0.000 1.134 183 S CB -0.491 62.351 63.200 -0.596 0.000 0.954 183 S HN 0.510 nan 8.310 nan 0.000 0.490 184 W N 3.346 124.444 121.300 -0.337 0.000 2.145 184 W HA 0.408 5.230 4.660 0.270 0.000 0.370 184 W C 0.724 177.177 176.519 -0.110 0.000 0.850 184 W CA -0.327 56.836 57.345 -0.303 0.000 2.615 184 W CB -1.160 27.993 29.460 -0.512 0.000 1.376 184 W HN 0.699 nan 8.180 nan 0.000 0.654 185 T N -3.390 111.215 114.554 0.085 0.000 0.541 185 T HA -0.274 4.235 4.350 0.264 0.000 0.774 185 T C 0.951 175.746 174.700 0.159 0.000 0.992 185 T CA 1.068 63.225 62.100 0.096 0.000 4.077 185 T CB -0.769 68.160 68.868 0.102 0.000 2.303 185 T HN 0.315 nan 8.240 nan 0.000 0.398 186 T N -1.459 113.173 114.554 0.130 0.000 3.118 186 T HA 0.111 4.620 4.350 0.264 0.000 0.260 186 T C 1.707 176.501 174.700 0.157 0.000 1.139 186 T CA 1.256 63.446 62.100 0.148 0.000 1.085 186 T CB -0.226 68.712 68.868 0.115 0.000 0.934 186 T HN 0.785 nan 8.240 nan 0.000 0.518 187 Q N -0.580 119.319 119.800 0.165 0.000 2.378 187 Q HA 0.125 4.623 4.340 0.264 0.000 0.205 187 Q C 0.202 176.323 176.000 0.202 0.000 0.954 187 Q CA 0.186 56.077 55.803 0.145 0.000 0.901 187 Q CB 0.086 28.895 28.738 0.120 0.000 0.981 187 Q HN 0.744 nan 8.270 nan 0.000 0.483 188 W N 0.713 122.074 121.300 0.101 0.000 2.376 188 W HA 0.415 5.213 4.660 0.231 0.000 0.322 188 W C 0.909 177.513 176.519 0.141 0.000 1.160 188 W CA 0.939 58.376 57.345 0.154 0.000 1.218 188 W CB 0.534 30.162 29.460 0.279 0.000 1.205 188 W HN 0.295 nan 8.180 nan 0.000 0.559 189 G N 3.533 111.865 108.800 -0.779 0.000 2.574 189 G HA2 -0.324 3.795 3.960 0.264 0.000 0.286 189 G HA3 -0.324 3.795 3.960 0.264 0.000 0.286 189 G C -0.432 174.284 174.900 -0.307 0.000 1.212 189 G CA 0.361 45.008 45.100 -0.756 0.000 0.979 189 G HN 0.675 nan 8.290 nan 0.000 0.557 190 E N 1.766 121.925 120.200 -0.067 0.000 2.167 190 E HA 0.404 4.913 4.350 0.264 0.000 0.247 190 E C -0.131 176.550 176.600 0.135 0.000 0.961 190 E CA -0.249 56.148 56.400 -0.005 0.000 0.797 190 E CB 0.560 30.265 29.700 0.008 0.000 1.182 190 E HN 0.424 nan 8.360 nan 0.000 0.437 191 E N 1.244 121.506 120.200 0.104 0.000 2.328 191 E HA -0.283 4.226 4.350 0.264 0.000 0.233 191 E C 0.796 177.562 176.600 0.276 0.000 1.219 191 E CA 1.147 57.647 56.400 0.167 0.000 0.717 191 E CB -1.551 28.236 29.700 0.145 0.000 1.210 191 E HN 1.071 nan 8.360 nan 0.000 0.381 192 G N -1.626 107.335 108.800 0.269 0.000 2.195 192 G HA2 -0.349 3.769 3.960 0.264 0.000 0.246 192 G HA3 -0.349 3.769 3.960 0.264 0.000 0.246 192 G C -0.010 174.974 174.900 0.139 0.000 0.984 192 G CA 0.363 45.616 45.100 0.255 0.000 0.633 192 G HN 0.292 nan 8.290 nan 0.000 0.525 193 Y N -0.405 120.030 120.300 0.226 0.000 2.496 193 Y HA 0.781 5.485 4.550 0.256 0.000 0.331 193 Y C 0.522 176.506 175.900 0.140 0.000 1.140 193 Y CA -0.727 57.477 58.100 0.173 0.000 1.166 193 Y CB 1.697 40.213 38.460 0.092 0.000 1.249 193 Y HN 0.274 nan 8.280 nan 0.000 0.479 194 I N 1.528 122.193 120.570 0.158 0.000 2.647 194 I HA 0.528 4.857 4.170 0.264 0.000 0.295 194 I C -1.297 174.753 176.117 -0.111 0.000 1.078 194 I CA -0.874 60.297 61.300 -0.215 0.000 1.048 194 I CB 1.484 39.014 38.000 -0.783 0.000 1.239 194 I HN 0.604 nan 8.210 nan 0.000 0.421 195 R N 7.561 127.978 120.500 -0.139 0.000 2.393 195 R HA 0.631 5.129 4.340 0.264 0.000 0.310 195 R C -0.794 175.456 176.300 -0.084 0.000 0.968 195 R CA -0.649 55.403 56.100 -0.080 0.000 0.867 195 R CB 1.680 31.803 30.300 -0.295 0.000 1.124 195 R HN 0.614 nan 8.270 nan 0.000 0.450 196 I N -0.904 119.723 120.570 0.094 0.000 2.603 196 I HA 0.666 4.994 4.170 0.264 0.000 0.300 196 I C 0.013 176.288 176.117 0.265 0.000 1.017 196 I CA -1.224 60.158 61.300 0.137 0.000 1.098 196 I CB 2.041 40.152 38.000 0.185 0.000 1.279 196 I HN 0.561 nan 8.210 nan 0.000 0.437 197 A N 4.426 127.370 122.820 0.206 0.000 2.531 197 A HA 0.190 4.668 4.320 0.264 0.000 0.236 197 A C -0.017 177.692 177.584 0.209 0.000 1.062 197 A CA 0.046 52.196 52.037 0.189 0.000 0.760 197 A CB 0.174 19.255 19.000 0.136 0.000 0.995 197 A HN 0.844 nan 8.150 nan 0.000 0.501 198 K N 1.250 121.694 120.400 0.073 0.000 2.244 198 K HA 0.546 5.024 4.320 0.264 0.000 0.260 198 K C 0.686 177.263 176.600 -0.039 0.000 0.951 198 K CA 0.212 56.453 56.287 -0.077 0.000 0.826 198 K CB 0.947 33.111 32.500 -0.560 0.000 1.108 198 K HN 1.505 nan 8.250 nan 0.000 0.433 199 G N 1.679 110.503 108.800 0.040 0.000 2.211 199 G HA2 -0.240 3.878 3.960 0.264 0.000 0.201 199 G HA3 -0.240 3.878 3.960 0.264 0.000 0.201 199 G C 0.222 175.161 174.900 0.064 0.000 0.997 199 G CA 0.287 45.402 45.100 0.025 0.000 0.652 199 G HN 0.737 nan 8.290 nan 0.000 0.500 200 S N -0.171 115.588 115.700 0.098 0.000 2.749 200 S HA 0.392 5.021 4.470 0.264 0.000 0.246 200 S C 0.611 175.277 174.600 0.111 0.000 1.023 200 S CA 0.785 59.040 58.200 0.092 0.000 1.012 200 S CB 0.190 63.439 63.200 0.082 0.000 0.942 200 S HN 1.297 nan 8.310 nan 0.000 0.531 201 N N 2.632 121.417 118.700 0.142 0.000 2.716 201 N HA -0.172 4.727 4.740 0.264 0.000 0.250 201 N C -0.675 174.920 175.510 0.141 0.000 1.033 201 N CA 0.496 53.632 53.050 0.143 0.000 0.727 201 N CB -1.244 37.302 38.487 0.097 0.000 0.950 201 N HN 0.569 nan 8.380 nan 0.000 0.541 202 Q N -0.253 119.656 119.800 0.181 0.000 2.263 202 Q HA 0.047 4.545 4.340 0.264 0.000 0.289 202 Q C 1.173 177.287 176.000 0.190 0.000 1.061 202 Q CA 1.060 56.976 55.803 0.189 0.000 0.927 202 Q CB -0.029 28.845 28.738 0.226 0.000 1.154 202 Q HN 0.609 nan 8.270 nan 0.000 0.378 203 c N 1.184 119.885 118.600 0.168 0.000 4.392 203 c HA -0.226 4.502 4.570 0.264 0.000 0.280 203 c C 1.055 175.178 174.090 0.055 0.000 1.381 203 c CA 0.318 56.728 56.329 0.135 0.000 1.871 203 c CB -2.790 39.864 42.510 0.240 0.000 1.323 203 c HN 1.016 nan 8.230 nan 0.000 0.772 204 L N -3.013 118.246 121.223 0.059 0.000 4.040 204 L HA -0.253 4.246 4.340 0.264 0.000 0.410 204 L C 1.400 178.271 176.870 0.002 0.000 1.187 204 L CA 0.567 55.423 54.840 0.026 0.000 0.956 204 L CB -1.920 40.140 42.059 0.002 0.000 2.022 204 L HN 0.491 nan 8.230 nan 0.000 0.897 205 V N 1.277 121.200 119.914 0.015 0.000 2.568 205 V HA -0.257 4.021 4.120 0.264 0.000 0.253 205 V C 2.437 178.476 176.094 -0.092 0.000 1.072 205 V CA 2.670 64.932 62.300 -0.064 0.000 1.084 205 V CB -0.265 31.496 31.823 -0.105 0.000 0.676 205 V HN 0.732 nan 8.190 nan 0.000 0.469 206 K N -0.534 119.856 120.400 -0.017 0.000 2.459 206 K HA -0.087 4.392 4.320 0.264 0.000 0.193 206 K C 1.799 178.384 176.600 -0.026 0.000 1.030 206 K CA 1.252 57.532 56.287 -0.012 0.000 1.026 206 K CB -0.069 32.461 32.500 0.050 0.000 0.809 206 K HN 0.561 nan 8.250 nan 0.000 0.504 207 E N 1.310 121.492 120.200 -0.030 0.000 2.072 207 E HA -0.093 4.415 4.350 0.264 0.000 0.190 207 E C 0.029 176.607 176.600 -0.036 0.000 0.982 207 E CA 0.883 57.267 56.400 -0.026 0.000 0.803 207 E CB 0.454 30.138 29.700 -0.025 0.000 0.755 207 E HN 0.230 nan 8.360 nan 0.000 0.453 208 E N -0.065 120.104 120.200 -0.053 0.000 3.666 208 E HA 0.294 4.802 4.350 0.264 0.000 0.230 208 E C -1.477 175.085 176.600 -0.063 0.000 1.235 208 E CA -0.187 56.183 56.400 -0.051 0.000 1.096 208 E CB 1.208 30.878 29.700 -0.049 0.000 1.287 208 E HN 0.179 nan 8.360 nan 0.000 0.406 209 A N 1.418 124.192 122.820 -0.078 0.000 2.274 209 A HA 0.687 5.165 4.320 0.264 0.000 0.309 209 A C 0.293 177.811 177.584 -0.110 0.000 1.226 209 A CA -0.297 51.676 52.037 -0.107 0.000 0.853 209 A CB 0.497 19.413 19.000 -0.140 0.000 1.146 209 A HN 0.360 nan 8.150 nan 0.000 0.518 210 S N 1.002 116.658 115.700 -0.074 0.000 2.625 210 S HA 0.856 5.485 4.470 0.264 0.000 0.271 210 S C -0.631 173.932 174.600 -0.061 0.000 1.161 210 S CA -0.258 57.914 58.200 -0.047 0.000 0.820 210 S CB 1.583 64.882 63.200 0.165 0.000 1.137 210 S HN 1.668 nan 8.310 nan 0.000 0.470 211 S N -0.145 115.451 115.700 -0.172 0.000 2.533 211 S HA 0.720 5.348 4.470 0.264 0.000 0.271 211 S C -0.308 173.987 174.600 -0.508 0.000 1.143 211 S CA -0.201 57.844 58.200 -0.258 0.000 0.891 211 S CB 1.167 64.286 63.200 -0.134 0.000 1.105 211 S HN 1.738 nan 8.310 nan 0.000 0.468 212 A N 2.551 124.841 122.820 -0.882 0.000 2.466 212 A HA 0.571 5.049 4.320 0.264 0.000 0.238 212 A C -0.312 177.169 177.584 -0.173 0.000 1.074 212 A CA -0.150 51.487 52.037 -0.667 0.000 0.774 212 A CB 0.099 18.773 19.000 -0.544 0.000 1.015 212 A HN 0.967 nan 8.150 nan 0.000 0.498 213 V N 2.513 122.381 119.914 -0.077 0.000 2.409 213 V HA 0.347 4.625 4.120 0.264 0.000 0.291 213 V C -0.222 175.900 176.094 0.047 0.000 1.020 213 V CA -0.512 61.801 62.300 0.021 0.000 0.848 213 V CB 1.428 33.269 31.823 0.029 0.000 0.990 213 V HN 0.617 nan 8.190 nan 0.000 0.430 214 V N 4.592 124.556 119.914 0.083 0.000 2.407 214 V HA 0.719 4.998 4.120 0.264 0.000 0.278 214 V C 0.853 177.006 176.094 0.099 0.000 1.037 214 V CA 0.039 62.424 62.300 0.141 0.000 0.900 214 V CB 1.318 33.278 31.823 0.229 0.000 0.983 214 V HN 0.956 nan 8.190 nan 0.000 0.459 215 G N 0.000 108.863 108.800 0.106 0.000 5.446 215 G HA2 0.000 4.119 3.960 0.264 0.000 0.244 215 G HA3 0.000 4.119 3.960 0.264 0.000 0.244 215 G CA 0.000 45.141 45.100 0.068 0.000 0.502 215 G HN 0.000 nan 8.290 nan 0.000 0.925