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 1q9o_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVILVESGGG LVQPGGSLRL ScSTSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IGYTTEYSAS VKGRFTISRD NSQSILYLQM NLRAEDSATY YcVRDSFGSY DATA SEQUENCE WGQGTSVTVS SAKTTPPSVY PLAPGSAAQT NSMVTLGcLV KGYFPEPVTV DATA SEQUENCE TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSSTWPSET VTcNVAHPAS DATA SEQUENCE STKVDKKIVP RDC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.555 176.600 -0.074 0.000 1.382 1 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 1 E CB 0.000 29.702 29.700 0.004 0.000 0.812 2 V N 2.320 122.093 119.914 -0.235 0.000 2.470 2 V HA 0.236 4.352 4.120 -0.007 0.000 0.276 2 V C -0.044 175.910 176.094 -0.232 0.000 1.040 2 V CA -0.005 62.068 62.300 -0.379 0.000 1.008 2 V CB 0.361 31.440 31.823 -1.240 0.000 0.990 2 V HN 0.454 nan 8.190 nan 0.000 0.477 3 I N 6.787 127.326 120.570 -0.050 0.000 2.436 3 I HA 0.506 4.672 4.170 -0.007 0.000 0.289 3 I C -0.436 175.705 176.117 0.039 0.000 1.010 3 I CA -0.406 60.894 61.300 -0.001 0.000 1.098 3 I CB 1.854 39.855 38.000 0.002 0.000 1.266 3 I HN 0.413 nan 8.210 nan 0.000 0.434 4 L N 6.601 127.850 121.223 0.043 0.000 2.376 4 L HA 0.630 4.966 4.340 -0.007 0.000 0.275 4 L C -0.809 176.093 176.870 0.053 0.000 0.987 4 L CA -0.766 54.101 54.840 0.045 0.000 0.828 4 L CB 2.363 44.447 42.059 0.043 0.000 1.249 4 L HN 0.179 nan 8.230 nan 0.000 0.409 5 V N 2.318 122.249 119.914 0.029 0.000 2.447 5 V HA 0.298 4.414 4.120 -0.007 0.000 0.292 5 V C -0.387 175.739 176.094 0.055 0.000 1.021 5 V CA -0.689 61.638 62.300 0.045 0.000 0.850 5 V CB 1.921 33.758 31.823 0.023 0.000 1.005 5 V HN 0.676 nan 8.190 nan 0.000 0.426 6 E N 2.707 122.967 120.200 0.099 0.000 2.343 6 E HA 0.721 5.067 4.350 -0.007 0.000 0.269 6 E C 0.056 176.719 176.600 0.105 0.000 1.047 6 E CA -0.162 56.327 56.400 0.150 0.000 0.874 6 E CB 1.464 31.303 29.700 0.231 0.000 1.033 6 E HN 0.847 nan 8.360 nan 0.000 0.409 7 S N -0.170 115.594 115.700 0.106 0.000 2.625 7 S HA 0.728 5.194 4.470 -0.007 0.000 0.271 7 S C 0.578 175.201 174.600 0.039 0.000 1.161 7 S CA -0.432 57.801 58.200 0.054 0.000 0.820 7 S CB 1.531 64.753 63.200 0.036 0.000 1.137 7 S HN 0.974 nan 8.310 nan 0.000 0.470 8 G N -0.387 108.412 108.800 -0.000 0.000 2.213 8 G HA2 0.031 3.987 3.960 -0.007 0.000 0.226 8 G HA3 0.031 3.987 3.960 -0.007 0.000 0.226 8 G C 0.694 175.548 174.900 -0.076 0.000 0.992 8 G CA 0.137 45.216 45.100 -0.034 0.000 0.632 8 G HN 1.598 nan 8.290 nan 0.000 0.511 9 G N -0.199 108.561 108.800 -0.068 0.000 2.636 9 G HA2 0.726 4.682 3.960 -0.007 0.000 0.246 9 G HA3 0.726 4.682 3.960 -0.007 0.000 0.246 9 G C 0.611 175.462 174.900 -0.082 0.000 1.216 9 G CA 1.005 46.051 45.100 -0.090 0.000 0.854 9 G HN 1.714 nan 8.290 nan 0.000 0.572 10 G N -1.066 107.683 108.800 -0.086 0.000 2.336 10 G HA2 0.470 4.426 3.960 -0.007 0.000 0.286 10 G HA3 0.470 4.426 3.960 -0.007 0.000 0.286 10 G C -1.739 173.120 174.900 -0.068 0.000 1.269 10 G CA -0.487 44.565 45.100 -0.079 0.000 0.873 10 G HN 1.188 nan 8.290 nan 0.000 0.494 11 L N 0.531 121.722 121.223 -0.054 0.000 2.289 11 L HA 0.869 5.205 4.340 -0.007 0.000 0.285 11 L C -0.153 176.715 176.870 -0.003 0.000 1.049 11 L CA -0.754 54.074 54.840 -0.020 0.000 0.804 11 L CB 1.384 43.446 42.059 0.005 0.000 1.195 11 L HN 0.991 nan 8.230 nan 0.000 0.428 12 V N 4.776 124.697 119.914 0.012 0.000 2.925 12 V HA 0.480 4.596 4.120 -0.007 0.000 0.311 12 V C -0.739 175.375 176.094 0.033 0.000 1.104 12 V CA -0.717 61.586 62.300 0.005 0.000 0.954 12 V CB 2.305 34.110 31.823 -0.031 0.000 1.022 12 V HN 0.834 nan 8.190 nan 0.000 0.427 13 Q N 5.337 125.152 119.800 0.025 0.000 2.373 13 Q HA 0.320 4.656 4.340 -0.007 0.000 0.255 13 Q C -2.396 173.622 176.000 0.029 0.000 0.980 13 Q CA -1.580 54.243 55.803 0.033 0.000 0.882 13 Q CB 0.887 29.638 28.738 0.021 0.000 1.249 13 Q HN 0.567 nan 8.270 nan 0.000 0.438 14 P HA -0.024 nan 4.420 nan 0.000 0.268 14 P C 0.513 177.826 177.300 0.022 0.000 1.204 14 P CA 0.755 63.875 63.100 0.034 0.000 0.768 14 P CB 0.538 32.260 31.700 0.036 0.000 0.842 15 G N 1.611 110.424 108.800 0.021 0.000 2.195 15 G HA2 -0.167 3.789 3.960 -0.007 0.000 0.246 15 G HA3 -0.167 3.789 3.960 -0.007 0.000 0.246 15 G C 0.536 175.437 174.900 0.002 0.000 0.984 15 G CA -0.042 45.065 45.100 0.013 0.000 0.633 15 G HN 0.892 nan 8.290 nan 0.000 0.525 16 G N -0.117 108.682 108.800 -0.002 0.000 2.588 16 G HA2 0.693 4.649 3.960 -0.007 0.000 0.281 16 G HA3 0.693 4.649 3.960 -0.007 0.000 0.281 16 G C 0.371 175.247 174.900 -0.040 0.000 1.236 16 G CA 0.913 46.001 45.100 -0.020 0.000 0.969 16 G HN 1.661 nan 8.290 nan 0.000 0.504 17 S N -1.671 113.991 115.700 -0.063 0.000 2.600 17 S HA 0.797 5.263 4.470 -0.007 0.000 0.300 17 S C -1.135 173.385 174.600 -0.134 0.000 1.087 17 S CA -0.757 57.383 58.200 -0.101 0.000 0.965 17 S CB 2.063 65.208 63.200 -0.092 0.000 1.089 17 S HN 0.967 nan 8.310 nan 0.000 0.496 18 L N 0.587 121.691 121.223 -0.198 0.000 2.545 18 L HA 0.611 4.947 4.340 -0.007 0.000 0.258 18 L C -1.138 175.564 176.870 -0.281 0.000 0.942 18 L CA -0.356 54.350 54.840 -0.223 0.000 0.855 18 L CB 2.232 44.141 42.059 -0.250 0.000 1.374 18 L HN 0.980 nan 8.230 nan 0.000 0.411 19 R N 4.083 124.448 120.500 -0.224 0.000 2.388 19 R HA 0.644 4.980 4.340 -0.007 0.000 0.314 19 R C -1.561 174.645 176.300 -0.158 0.000 0.959 19 R CA -0.724 55.248 56.100 -0.213 0.000 0.851 19 R CB 0.936 31.141 30.300 -0.159 0.000 1.168 19 R HN 0.548 nan 8.270 nan 0.000 0.472 20 L N 1.980 123.055 121.223 -0.246 0.000 2.418 20 L HA 0.417 4.753 4.340 -0.007 0.000 0.265 20 L C 0.128 177.060 176.870 0.104 0.000 1.143 20 L CA 0.278 55.023 54.840 -0.158 0.000 0.809 20 L CB 1.726 43.540 42.059 -0.409 0.000 1.124 20 L HN 0.600 nan 8.230 nan 0.000 0.456 21 S N -0.027 115.793 115.700 0.201 0.000 2.600 21 S HA 0.616 5.082 4.470 -0.007 0.000 0.300 21 S C -1.158 173.577 174.600 0.226 0.000 1.087 21 S CA -0.589 57.738 58.200 0.211 0.000 0.965 21 S CB 1.965 65.254 63.200 0.149 0.000 1.089 21 S HN 0.692 nan 8.310 nan 0.000 0.496 22 c N 2.790 121.424 118.600 0.056 0.000 2.571 22 c HA 0.637 5.204 4.570 -0.007 0.000 0.343 22 c C -0.285 173.721 174.090 -0.140 0.000 1.082 22 c CA -0.448 55.877 56.329 -0.008 0.000 1.339 22 c CB -0.595 41.847 42.510 -0.113 0.000 1.893 22 c HN 0.820 nan 8.230 nan 0.000 0.445 23 S N 3.727 119.360 115.700 -0.112 0.000 2.513 23 S HA 0.678 5.144 4.470 -0.007 0.000 0.276 23 S C 0.283 174.796 174.600 -0.145 0.000 1.254 23 S CA -0.164 57.936 58.200 -0.166 0.000 1.053 23 S CB 1.216 64.349 63.200 -0.112 0.000 0.958 23 S HN 0.971 nan 8.310 nan 0.000 0.491 24 T N -0.190 114.222 114.554 -0.235 0.000 2.924 24 T HA 0.860 5.206 4.350 -0.007 0.000 0.291 24 T C -0.514 174.049 174.700 -0.228 0.000 1.045 24 T CA -0.759 61.249 62.100 -0.152 0.000 1.015 24 T CB 1.677 70.488 68.868 -0.095 0.000 1.103 24 T HN 0.683 nan 8.240 nan 0.000 0.496 25 S N -0.527 115.099 115.700 -0.122 0.000 2.587 25 S HA 0.696 5.162 4.470 -0.007 0.000 0.269 25 S C 0.583 175.169 174.600 -0.023 0.000 1.154 25 S CA -0.058 58.050 58.200 -0.154 0.000 0.824 25 S CB 0.932 64.071 63.200 -0.101 0.000 1.118 25 S HN 2.517 nan 8.310 nan 0.000 0.462 26 G N 0.155 108.933 108.800 -0.037 0.000 2.176 26 G HA2 0.040 3.996 3.960 -0.007 0.000 0.232 26 G HA3 0.040 3.996 3.960 -0.007 0.000 0.232 26 G C -0.213 174.803 174.900 0.195 0.000 0.986 26 G CA 0.524 45.663 45.100 0.065 0.000 0.643 26 G HN 2.105 nan 8.290 nan 0.000 0.522 27 F N -2.326 117.582 119.950 -0.069 0.000 2.741 27 F HA 0.683 5.206 4.527 -0.007 0.000 0.311 27 F C -0.226 175.618 175.800 0.073 0.000 1.149 27 F CA -0.999 56.988 58.000 -0.022 0.000 0.930 27 F CB 0.407 39.326 39.000 -0.135 0.000 1.312 27 F HN 0.013 nan 8.300 nan 0.000 0.450 28 T N 3.506 118.176 114.554 0.193 0.000 2.961 28 T HA 0.068 4.414 4.350 -0.007 0.000 0.270 28 T C 0.823 175.641 174.700 0.197 0.000 0.926 28 T CA 0.111 62.287 62.100 0.128 0.000 1.112 28 T CB -0.575 68.403 68.868 0.183 0.000 0.926 28 T HN 0.580 nan 8.240 nan 0.000 0.612 29 F N 3.887 123.662 119.950 -0.291 0.000 2.087 29 F HA -0.250 4.273 4.527 -0.007 0.000 0.299 29 F C 2.596 178.486 175.800 0.151 0.000 1.100 29 F CA 2.278 60.154 58.000 -0.207 0.000 1.226 29 F CB -0.750 38.057 39.000 -0.323 0.000 0.983 29 F HN 0.587 nan 8.300 nan 0.000 0.479 30 T N -2.993 111.651 114.554 0.150 0.000 2.977 30 T HA -0.149 4.197 4.350 -0.007 0.000 0.271 30 T C 1.429 176.193 174.700 0.106 0.000 1.105 30 T CA 1.309 63.489 62.100 0.134 0.000 1.116 30 T CB -0.507 68.492 68.868 0.218 0.000 0.878 30 T HN 0.237 nan 8.240 nan 0.000 0.509 31 D N 0.010 120.487 120.400 0.129 0.000 2.347 31 D HA 0.127 4.763 4.640 -0.007 0.000 0.213 31 D C -0.343 175.883 176.300 -0.123 0.000 0.985 31 D CA 0.425 54.423 54.000 -0.003 0.000 0.879 31 D CB 0.004 40.779 40.800 -0.041 0.000 0.919 31 D HN 0.509 nan 8.370 nan 0.000 0.526 32 Y N -0.440 119.887 120.300 0.046 0.000 2.387 32 Y HA 0.256 4.802 4.550 -0.007 0.000 0.336 32 Y C 0.057 175.972 175.900 0.025 0.000 1.067 32 Y CA -1.127 57.006 58.100 0.055 0.000 1.114 32 Y CB 0.865 39.388 38.460 0.105 0.000 1.208 32 Y HN -0.204 nan 8.280 nan 0.000 0.458 33 Y N 2.971 123.250 120.300 -0.035 0.000 2.336 33 Y HA 0.270 4.816 4.550 -0.007 0.000 0.331 33 Y C 0.025 175.887 175.900 -0.063 0.000 1.211 33 Y CA -0.593 57.415 58.100 -0.153 0.000 1.346 33 Y CB 0.594 38.856 38.460 -0.330 0.000 1.271 33 Y HN 0.327 nan 8.280 nan 0.000 0.538 34 M N 2.218 121.864 119.600 0.076 0.000 2.326 34 M HA 0.357 4.833 4.480 -0.007 0.000 0.306 34 M C -0.631 175.724 176.300 0.092 0.000 1.054 34 M CA -0.614 54.704 55.300 0.030 0.000 0.922 34 M CB 1.924 34.505 32.600 -0.032 0.000 1.632 34 M HN 0.483 nan 8.290 nan 0.000 0.436 35 S N 1.371 117.091 115.700 0.034 0.000 2.607 35 S HA 0.724 5.190 4.470 -0.007 0.000 0.303 35 S C -1.580 172.943 174.600 -0.128 0.000 1.086 35 S CA -0.562 57.729 58.200 0.152 0.000 0.995 35 S CB 1.514 64.965 63.200 0.418 0.000 1.084 35 S HN 0.615 nan 8.310 nan 0.000 0.507 36 W N 1.033 122.357 121.300 0.040 0.000 2.587 36 W HA 0.674 5.330 4.660 -0.007 0.000 0.324 36 W C -1.141 175.389 176.519 0.019 0.000 1.040 36 W CA -0.514 56.865 57.345 0.057 0.000 1.222 36 W CB 1.449 30.970 29.460 0.102 0.000 1.381 36 W HN 0.288 nan 8.180 nan 0.000 0.483 37 V N 4.138 124.285 119.914 0.389 0.000 2.686 37 V HA 0.576 4.692 4.120 -0.007 0.000 0.306 37 V C -0.214 176.094 176.094 0.356 0.000 1.065 37 V CA -1.267 61.245 62.300 0.353 0.000 0.894 37 V CB 1.710 33.782 31.823 0.416 0.000 1.004 37 V HN 0.619 nan 8.190 nan 0.000 0.424 38 R N 3.117 123.698 120.500 0.135 0.000 2.902 38 R HA 0.880 5.216 4.340 -0.007 0.000 0.258 38 R C -0.933 175.384 176.300 0.028 0.000 1.071 38 R CA -0.928 55.084 56.100 -0.148 0.000 1.024 38 R CB 2.151 32.015 30.300 -0.727 0.000 1.184 38 R HN 0.641 nan 8.270 nan 0.000 0.492 39 Q N 1.224 121.001 119.800 -0.039 0.000 2.444 39 Q HA 0.332 4.668 4.340 -0.007 0.000 0.239 39 Q C -2.744 173.270 176.000 0.023 0.000 0.853 39 Q CA -1.884 53.956 55.803 0.062 0.000 0.856 39 Q CB 2.506 31.364 28.738 0.200 0.000 1.413 39 Q HN 0.477 nan 8.270 nan 0.000 0.437 40 P HA 0.049 nan 4.420 nan 0.000 0.268 40 P C -2.122 175.210 177.300 0.054 0.000 1.208 40 P CA -0.597 62.530 63.100 0.045 0.000 0.777 40 P CB 0.337 32.069 31.700 0.055 0.000 0.875 41 P HA -0.275 nan 4.420 nan 0.000 0.225 41 P C 0.921 178.255 177.300 0.057 0.000 0.810 41 P CA 2.531 65.664 63.100 0.055 0.000 1.060 41 P CB -0.453 31.287 31.700 0.067 0.000 0.728 42 G N -2.282 106.553 108.800 0.059 0.000 4.098 42 G HA2 0.145 4.101 3.960 -0.007 0.000 0.300 42 G HA3 0.145 4.101 3.960 -0.007 0.000 0.300 42 G C 0.164 175.094 174.900 0.050 0.000 1.187 42 G CA -0.218 44.914 45.100 0.053 0.000 0.964 42 G HN 0.090 nan 8.290 nan 0.000 0.559 43 K N -0.029 120.404 120.400 0.055 0.000 2.400 43 K HA 0.789 5.105 4.320 -0.007 0.000 0.249 43 K C 0.289 176.924 176.600 0.057 0.000 1.069 43 K CA -0.748 55.571 56.287 0.053 0.000 0.965 43 K CB 0.805 33.337 32.500 0.054 0.000 1.365 43 K HN 0.082 nan 8.250 nan 0.000 0.539 44 A N 0.587 123.441 122.820 0.058 0.000 2.287 44 A HA 0.469 4.785 4.320 -0.007 0.000 0.273 44 A C 0.005 177.644 177.584 0.091 0.000 1.091 44 A CA -0.494 51.581 52.037 0.064 0.000 0.817 44 A CB -0.090 18.946 19.000 0.059 0.000 1.069 44 A HN 0.499 nan 8.150 nan 0.000 0.492 45 L N 0.718 122.005 121.223 0.107 0.000 2.416 45 L HA 0.311 4.647 4.340 -0.007 0.000 0.272 45 L C 0.614 177.592 176.870 0.179 0.000 1.161 45 L CA 0.231 55.171 54.840 0.168 0.000 0.845 45 L CB 0.545 42.712 42.059 0.179 0.000 1.119 45 L HN 0.830 nan 8.230 nan 0.000 0.464 46 E N 2.864 123.183 120.200 0.199 0.000 2.216 46 E HA 0.119 4.465 4.350 -0.007 0.000 0.260 46 E C -1.500 175.259 176.600 0.266 0.000 0.880 46 E CA -0.810 55.709 56.400 0.198 0.000 0.765 46 E CB 1.123 30.894 29.700 0.119 0.000 1.174 46 E HN 0.483 nan 8.360 nan 0.000 0.417 47 W N 6.695 128.074 121.300 0.130 0.000 2.303 47 W HA 0.167 4.822 4.660 -0.007 0.000 0.318 47 W C -0.310 176.293 176.519 0.139 0.000 1.362 47 W CA -0.046 57.384 57.345 0.143 0.000 1.234 47 W CB 0.575 30.102 29.460 0.111 0.000 1.248 47 W HN 0.681 nan 8.180 nan 0.000 0.546 48 L N 5.495 126.426 121.223 -0.487 0.000 2.357 48 L HA 0.489 4.825 4.340 -0.007 0.000 0.211 48 L C 1.294 177.596 176.870 -0.946 0.000 1.075 48 L CA 0.608 55.184 54.840 -0.439 0.000 0.830 48 L CB -0.639 41.420 42.059 0.001 0.000 0.996 48 L HN 0.673 nan 8.230 nan 0.000 0.467 49 G N -0.166 107.627 108.800 -1.679 0.000 2.337 49 G HA2 0.332 4.288 3.960 -0.007 0.000 0.298 49 G HA3 0.332 4.288 3.960 -0.007 0.000 0.298 49 G C -1.934 172.719 174.900 -0.413 0.000 1.335 49 G CA -0.389 43.832 45.100 -1.465 0.000 0.875 49 G HN -0.074 nan 8.290 nan 0.000 0.579 50 F N -1.308 118.612 119.950 -0.050 0.000 2.715 50 F HA 0.920 5.443 4.527 -0.007 0.000 0.318 50 F C -1.115 174.692 175.800 0.012 0.000 1.141 50 F CA -2.411 55.675 58.000 0.143 0.000 0.950 50 F CB 1.220 40.463 39.000 0.404 0.000 1.374 50 F HN 0.762 nan 8.300 nan 0.000 0.477 51 I N 0.156 120.962 120.570 0.394 0.000 2.934 51 I HA 0.568 4.734 4.170 -0.007 0.000 0.306 51 I C 1.214 177.250 176.117 -0.135 0.000 1.110 51 I CA -0.660 60.744 61.300 0.173 0.000 1.019 51 I CB 2.258 40.354 38.000 0.159 0.000 1.227 51 I HN 1.088 nan 8.210 nan 0.000 0.434 52 G N 4.520 113.108 108.800 -0.353 0.000 2.798 52 G HA2 -0.337 3.619 3.960 -0.007 0.000 0.353 52 G HA3 -0.337 3.619 3.960 -0.007 0.000 0.353 52 G C 0.379 175.197 174.900 -0.136 0.000 0.847 52 G CA 1.400 46.347 45.100 -0.255 0.000 0.674 52 G HN 0.842 nan 8.290 nan 0.000 0.583 53 Y N -1.491 118.755 120.300 -0.090 0.000 3.825 53 Y HA -0.272 4.274 4.550 -0.007 0.000 0.221 53 Y C 1.715 177.590 175.900 -0.043 0.000 1.195 53 Y CA 0.833 58.882 58.100 -0.085 0.000 1.699 53 Y CB -2.880 35.563 38.460 -0.029 0.000 1.531 53 Y HN 0.712 nan 8.280 nan 0.000 0.640 54 T N -2.088 112.490 114.554 0.040 0.000 2.788 54 T HA 0.602 4.948 4.350 -0.007 0.000 0.287 54 T C 0.645 175.409 174.700 0.106 0.000 1.007 54 T CA -0.087 62.058 62.100 0.074 0.000 1.005 54 T CB 2.213 71.112 68.868 0.051 0.000 1.012 54 T HN 0.501 nan 8.240 nan 0.000 0.530 55 T N -1.046 113.582 114.554 0.123 0.000 2.924 55 T HA 0.738 5.084 4.350 -0.007 0.000 0.291 55 T C -1.145 173.524 174.700 -0.052 0.000 1.045 55 T CA -0.992 61.142 62.100 0.057 0.000 1.015 55 T CB 2.024 70.906 68.868 0.023 0.000 1.103 55 T HN 0.694 nan 8.240 nan 0.000 0.496 56 E N 0.429 120.408 120.200 -0.368 0.000 2.383 56 E HA 0.506 4.852 4.350 -0.007 0.000 0.275 56 E C -1.657 174.479 176.600 -0.773 0.000 0.918 56 E CA -0.548 55.619 56.400 -0.388 0.000 0.764 56 E CB 2.544 32.011 29.700 -0.388 0.000 1.252 56 E HN 0.785 nan 8.360 nan 0.000 0.449 57 Y N -0.668 119.593 120.300 -0.065 0.000 2.588 57 Y HA 0.257 4.803 4.550 -0.007 0.000 0.343 57 Y C 0.449 176.316 175.900 -0.056 0.000 1.065 57 Y CA -0.979 57.018 58.100 -0.170 0.000 1.038 57 Y CB 1.753 40.152 38.460 -0.101 0.000 1.297 57 Y HN 0.423 nan 8.280 nan 0.000 0.467 58 S N 0.315 116.027 115.700 0.021 0.000 2.580 58 S HA 0.445 4.911 4.470 -0.007 0.000 0.274 58 S C 1.102 175.751 174.600 0.081 0.000 1.329 58 S CA -0.195 58.093 58.200 0.147 0.000 1.036 58 S CB 1.467 64.733 63.200 0.110 0.000 0.919 58 S HN 0.949 nan 8.310 nan 0.000 0.515 59 A N 2.314 125.185 122.820 0.086 0.000 2.024 59 A HA -0.082 4.234 4.320 -0.007 0.000 0.220 59 A C 2.403 179.977 177.584 -0.017 0.000 1.164 59 A CA 1.879 53.938 52.037 0.037 0.000 0.643 59 A CB -1.534 17.491 19.000 0.042 0.000 0.806 59 A HN 1.360 nan 8.150 nan 0.000 0.451 60 S N -0.503 115.180 115.700 -0.027 0.000 2.423 60 S HA -0.051 4.415 4.470 -0.007 0.000 0.231 60 S C 1.338 175.822 174.600 -0.194 0.000 1.014 60 S CA 1.439 59.591 58.200 -0.081 0.000 0.965 60 S CB -0.553 62.613 63.200 -0.056 0.000 0.785 60 S HN 1.228 nan 8.310 nan 0.000 0.495 61 V N -2.682 117.082 119.914 -0.251 0.000 3.398 61 V HA 0.459 4.575 4.120 -0.007 0.000 0.298 61 V C 0.295 176.177 176.094 -0.353 0.000 1.496 61 V CA -0.595 61.413 62.300 -0.487 0.000 1.044 61 V CB -0.714 30.543 31.823 -0.943 0.000 0.880 61 V HN 0.303 nan 8.190 nan 0.000 0.443 62 K N 1.690 121.976 120.400 -0.191 0.000 2.484 62 K HA 0.398 4.714 4.320 -0.007 0.000 0.280 62 K C 1.309 177.783 176.600 -0.211 0.000 1.013 62 K CA 1.383 57.553 56.287 -0.195 0.000 1.029 62 K CB 0.123 32.608 32.500 -0.025 0.000 0.902 62 K HN 0.949 nan 8.250 nan 0.000 0.481 63 G N 3.428 112.057 108.800 -0.284 0.000 2.176 63 G HA2 -0.297 3.659 3.960 -0.007 0.000 0.253 63 G HA3 -0.297 3.659 3.960 -0.007 0.000 0.253 63 G C 0.798 175.617 174.900 -0.136 0.000 0.979 63 G CA 0.542 45.537 45.100 -0.175 0.000 0.641 63 G HN 0.715 nan 8.290 nan 0.000 0.530 64 R N -1.686 118.726 120.500 -0.147 0.000 2.492 64 R HA 0.491 4.827 4.340 -0.007 0.000 0.219 64 R C -0.039 176.402 176.300 0.235 0.000 0.886 64 R CA -0.013 56.083 56.100 -0.006 0.000 1.003 64 R CB 0.377 30.643 30.300 -0.056 0.000 1.345 64 R HN 0.152 nan 8.270 nan 0.000 0.631 65 F N 0.146 119.954 119.950 -0.238 0.000 2.507 65 F HA 0.521 5.044 4.527 -0.007 0.000 0.327 65 F C -0.241 175.383 175.800 -0.292 0.000 1.068 65 F CA -0.956 56.921 58.000 -0.205 0.000 0.965 65 F CB 2.275 41.200 39.000 -0.125 0.000 1.192 65 F HN -0.278 nan 8.300 nan 0.000 0.476 66 T N 3.714 118.297 114.554 0.048 0.000 2.928 66 T HA 0.575 4.921 4.350 -0.007 0.000 0.296 66 T C -0.440 174.393 174.700 0.222 0.000 1.000 66 T CA -0.396 61.769 62.100 0.108 0.000 0.989 66 T CB 1.231 70.121 68.868 0.036 0.000 1.005 66 T HN 0.240 nan 8.240 nan 0.000 0.442 67 I N 3.279 124.103 120.570 0.423 0.000 2.385 67 I HA 0.622 4.788 4.170 -0.007 0.000 0.294 67 I C 0.522 176.819 176.117 0.300 0.000 0.988 67 I CA -0.310 61.203 61.300 0.354 0.000 1.265 67 I CB 1.508 39.733 38.000 0.374 0.000 1.388 67 I HN 0.741 nan 8.210 nan 0.000 0.480 68 S N 6.304 122.196 115.700 0.319 0.000 2.671 68 S HA 0.805 5.271 4.470 -0.007 0.000 0.277 68 S C -1.008 173.806 174.600 0.356 0.000 1.165 68 S CA -1.002 57.365 58.200 0.278 0.000 0.822 68 S CB 2.756 66.083 63.200 0.211 0.000 1.150 68 S HN 0.772 nan 8.310 nan 0.000 0.479 69 R N 0.546 121.213 120.500 0.278 0.000 2.643 69 R HA 0.473 4.809 4.340 -0.007 0.000 0.269 69 R C -2.436 173.988 176.300 0.207 0.000 1.037 69 R CA -0.438 55.828 56.100 0.277 0.000 0.894 69 R CB 1.562 32.012 30.300 0.251 0.000 1.238 69 R HN 0.701 nan 8.270 nan 0.000 0.459 70 D N 1.838 122.356 120.400 0.197 0.000 2.454 70 D HA 0.250 4.886 4.640 -0.007 0.000 0.225 70 D C -0.097 176.228 176.300 0.042 0.000 1.081 70 D CA -0.380 53.690 54.000 0.116 0.000 0.864 70 D CB 0.745 41.642 40.800 0.161 0.000 1.040 70 D HN 0.665 nan 8.370 nan 0.000 0.517 71 N N 0.919 119.643 118.700 0.040 0.000 2.453 71 N HA -0.096 4.640 4.740 -0.007 0.000 0.183 71 N C 1.391 176.914 175.510 0.022 0.000 1.041 71 N CA 0.426 53.524 53.050 0.079 0.000 0.900 71 N CB 0.392 38.867 38.487 -0.020 0.000 0.961 71 N HN 0.180 nan 8.380 nan 0.000 0.443 72 S N 0.639 116.332 115.700 -0.012 0.000 2.377 72 S HA -0.033 4.433 4.470 -0.007 0.000 0.223 72 S C 1.626 176.183 174.600 -0.072 0.000 1.030 72 S CA 0.828 59.013 58.200 -0.027 0.000 0.970 72 S CB 0.058 63.249 63.200 -0.015 0.000 0.830 72 S HN 0.351 nan 8.310 nan 0.000 0.473 73 Q N 0.458 120.196 119.800 -0.103 0.000 2.392 73 Q HA 0.264 4.600 4.340 -0.007 0.000 0.203 73 Q C -0.266 175.543 176.000 -0.317 0.000 0.917 73 Q CA -0.034 55.674 55.803 -0.158 0.000 0.939 73 Q CB 0.392 29.066 28.738 -0.108 0.000 1.063 73 Q HN 0.317 nan 8.270 nan 0.000 0.516 74 S N 0.535 115.956 115.700 -0.465 0.000 3.783 74 S HA -0.149 4.317 4.470 -0.007 0.000 0.360 74 S C -0.272 173.595 174.600 -1.221 0.000 1.006 74 S CA 0.390 57.934 58.200 -1.094 0.000 1.115 74 S CB -1.480 61.247 63.200 -0.789 0.000 0.893 74 S HN 0.356 nan 8.310 nan 0.000 0.475 75 I N 0.899 120.977 120.570 -0.821 0.000 2.509 75 I HA 0.623 4.789 4.170 -0.007 0.000 0.293 75 I C -0.189 175.649 176.117 -0.466 0.000 1.020 75 I CA -0.923 60.009 61.300 -0.613 0.000 1.088 75 I CB 1.736 39.428 38.000 -0.513 0.000 1.267 75 I HN 0.213 nan 8.210 nan 0.000 0.430 76 L N 6.929 127.953 121.223 -0.331 0.000 2.334 76 L HA 0.592 4.928 4.340 -0.007 0.000 0.276 76 L C -1.567 175.259 176.870 -0.073 0.000 1.014 76 L CA -0.026 54.797 54.840 -0.028 0.000 0.815 76 L CB 1.144 43.275 42.059 0.119 0.000 1.268 76 L HN 0.328 nan 8.230 nan 0.000 0.428 77 Y N 4.366 124.923 120.300 0.430 0.000 2.570 77 Y HA 0.727 5.273 4.550 -0.007 0.000 0.345 77 Y C -0.946 175.088 175.900 0.223 0.000 1.014 77 Y CA -0.938 57.357 58.100 0.325 0.000 1.063 77 Y CB 1.967 40.501 38.460 0.123 0.000 1.272 77 Y HN 0.534 nan 8.280 nan 0.000 0.477 78 L N 2.550 123.737 121.223 -0.059 0.000 2.457 78 L HA 0.492 4.829 4.340 -0.007 0.000 0.266 78 L C -1.270 175.348 176.870 -0.419 0.000 0.979 78 L CA -0.621 53.925 54.840 -0.490 0.000 0.857 78 L CB 1.554 42.760 42.059 -1.421 0.000 1.213 78 L HN 0.664 nan 8.230 nan 0.000 0.418 79 Q N 4.996 124.629 119.800 -0.279 0.000 2.296 79 Q HA 0.639 4.975 4.340 -0.007 0.000 0.257 79 Q C -1.388 174.354 176.000 -0.430 0.000 0.942 79 Q CA 0.198 55.828 55.803 -0.288 0.000 0.939 79 Q CB 1.124 29.768 28.738 -0.157 0.000 1.198 79 Q HN 0.710 nan 8.270 nan 0.000 0.429 80 M N 3.724 122.986 119.600 -0.563 0.000 2.364 80 M HA 0.470 4.946 4.480 -0.007 0.000 0.334 80 M C -0.678 175.452 176.300 -0.283 0.000 1.107 80 M CA -0.606 54.243 55.300 -0.753 0.000 0.988 80 M CB 1.677 33.594 32.600 -1.137 0.000 1.673 80 M HN 0.493 nan 8.290 nan 0.000 0.441 81 N N 5.311 123.980 118.700 -0.052 0.000 2.851 81 N HA 0.558 5.294 4.740 -0.007 0.000 0.248 81 N C -1.557 173.991 175.510 0.063 0.000 1.221 81 N CA -0.062 52.987 53.050 -0.002 0.000 0.847 81 N CB 1.321 39.810 38.487 0.003 0.000 1.150 81 N HN 0.572 nan 8.380 nan 0.000 0.507 82 L N 1.081 122.337 121.223 0.055 0.000 2.466 82 L HA 0.593 4.929 4.340 -0.007 0.000 0.258 82 L C -0.357 176.555 176.870 0.070 0.000 0.973 82 L CA -0.875 54.013 54.840 0.081 0.000 0.826 82 L CB 2.516 44.598 42.059 0.039 0.000 1.372 82 L HN 0.248 nan 8.230 nan 0.000 0.409 83 R N 1.083 121.637 120.500 0.089 0.000 2.855 83 R HA 0.749 5.085 4.340 -0.007 0.000 0.266 83 R C 0.392 176.744 176.300 0.088 0.000 1.034 83 R CA -0.427 55.716 56.100 0.073 0.000 0.944 83 R CB 1.461 31.795 30.300 0.057 0.000 1.219 83 R HN 0.543 nan 8.270 nan 0.000 0.474 84 A N 1.015 123.882 122.820 0.079 0.000 1.927 84 A HA -0.259 4.057 4.320 -0.007 0.000 0.220 84 A C 1.527 179.169 177.584 0.098 0.000 1.185 84 A CA 2.154 54.245 52.037 0.090 0.000 0.639 84 A CB -0.740 18.306 19.000 0.076 0.000 0.820 84 A HN 0.843 nan 8.150 nan 0.000 0.451 85 E N 0.446 120.697 120.200 0.085 0.000 2.401 85 E HA -0.105 4.241 4.350 -0.007 0.000 0.199 85 E C 0.872 177.541 176.600 0.115 0.000 1.023 85 E CA 1.072 57.522 56.400 0.083 0.000 0.859 85 E CB -0.145 29.589 29.700 0.057 0.000 0.780 85 E HN 0.590 nan 8.360 nan 0.000 0.523 86 D N -0.047 120.446 120.400 0.154 0.000 2.349 86 D HA 0.040 4.676 4.640 -0.007 0.000 0.215 86 D C -0.158 176.310 176.300 0.281 0.000 1.016 86 D CA 0.253 54.405 54.000 0.253 0.000 0.870 86 D CB 0.154 41.129 40.800 0.292 0.000 0.917 86 D HN -0.044 nan 8.370 nan 0.000 0.524 87 S N 0.700 116.516 115.700 0.192 0.000 2.498 87 S HA 0.485 4.951 4.470 -0.007 0.000 0.281 87 S C 0.321 175.026 174.600 0.175 0.000 1.265 87 S CA -0.282 58.027 58.200 0.181 0.000 1.071 87 S CB 1.131 64.414 63.200 0.139 0.000 0.894 87 S HN 0.353 nan 8.310 nan 0.000 0.491 88 A N 3.190 126.140 122.820 0.216 0.000 2.456 88 A HA 0.624 4.940 4.320 -0.007 0.000 0.294 88 A C -0.662 176.991 177.584 0.115 0.000 1.057 88 A CA -0.939 51.156 52.037 0.096 0.000 0.623 88 A CB 0.433 19.396 19.000 -0.062 0.000 1.338 88 A HN 0.492 nan 8.150 nan 0.000 0.464 89 T N 1.281 115.819 114.554 -0.026 0.000 2.806 89 T HA 0.574 4.920 4.350 -0.007 0.000 0.290 89 T C -1.315 173.278 174.700 -0.179 0.000 0.966 89 T CA 0.592 62.651 62.100 -0.069 0.000 1.060 89 T CB -0.077 68.674 68.868 -0.195 0.000 0.927 89 T HN 0.325 nan 8.240 nan 0.000 0.485 90 Y N 2.365 122.605 120.300 -0.099 0.000 2.331 90 Y HA 0.459 5.005 4.550 -0.007 0.000 0.338 90 Y C -0.369 175.601 175.900 0.117 0.000 0.992 90 Y CA -1.077 57.067 58.100 0.072 0.000 1.121 90 Y CB 0.794 39.314 38.460 0.100 0.000 1.184 90 Y HN 0.564 nan 8.280 nan 0.000 0.469 91 Y N 1.544 122.118 120.300 0.457 0.000 2.387 91 Y HA 0.443 4.989 4.550 -0.007 0.000 0.336 91 Y C 0.041 176.047 175.900 0.177 0.000 1.067 91 Y CA -1.073 57.242 58.100 0.358 0.000 1.114 91 Y CB 1.442 40.153 38.460 0.417 0.000 1.208 91 Y HN 0.621 nan 8.280 nan 0.000 0.458 92 c N 5.496 124.142 118.600 0.078 0.000 2.330 92 c HA 0.882 5.448 4.570 -0.007 0.000 0.344 92 c C -0.438 173.459 174.090 -0.321 0.000 1.273 92 c CA -0.468 55.563 56.329 -0.496 0.000 1.879 92 c CB -1.090 41.140 42.510 -0.466 0.000 2.376 92 c HN 0.728 nan 8.230 nan 0.000 0.534 93 V N 5.018 124.655 119.914 -0.462 0.000 2.841 93 V HA 0.622 4.738 4.120 -0.007 0.000 0.310 93 V C -0.563 175.323 176.094 -0.348 0.000 1.090 93 V CA -0.878 61.100 62.300 -0.537 0.000 0.930 93 V CB 1.557 32.750 31.823 -1.050 0.000 1.014 93 V HN 1.007 nan 8.190 nan 0.000 0.425 94 R N 3.109 123.433 120.500 -0.294 0.000 2.248 94 R HA 0.301 4.637 4.340 -0.007 0.000 0.328 94 R C -0.155 176.067 176.300 -0.129 0.000 1.067 94 R CA -0.224 55.739 56.100 -0.227 0.000 0.924 94 R CB 0.678 30.717 30.300 -0.434 0.000 1.013 94 R HN 1.029 nan 8.270 nan 0.000 0.454 95 D N 1.564 121.959 120.400 -0.008 0.000 2.583 95 D HA -0.031 4.605 4.640 -0.007 0.000 0.256 95 D C -0.440 175.903 176.300 0.072 0.000 1.215 95 D CA 0.071 54.083 54.000 0.020 0.000 1.140 95 D CB 0.476 41.315 40.800 0.064 0.000 1.111 95 D HN 0.496 nan 8.370 nan 0.000 0.437 96 S N -0.112 115.444 115.700 -0.240 0.000 3.551 96 S HA -0.255 4.211 4.470 -0.007 0.000 0.425 96 S C 1.192 175.730 174.600 -0.103 0.000 1.149 96 S CA 0.081 58.201 58.200 -0.133 0.000 0.912 96 S CB -0.600 62.534 63.200 -0.110 0.000 0.641 96 S HN 0.374 nan 8.310 nan 0.000 0.481 97 F N 5.058 124.901 119.950 -0.179 0.000 2.171 97 F HA 0.126 4.649 4.527 -0.007 0.000 0.300 97 F C 2.003 177.738 175.800 -0.109 0.000 1.090 97 F CA 1.914 59.820 58.000 -0.156 0.000 1.293 97 F CB -0.695 38.233 39.000 -0.120 0.000 1.013 97 F HN 0.685 nan 8.300 nan 0.000 0.486 98 G N -1.250 107.500 108.800 -0.084 0.000 2.551 98 G HA2 -0.034 3.922 3.960 -0.007 0.000 0.216 98 G HA3 -0.034 3.922 3.960 -0.007 0.000 0.216 98 G C 1.518 176.318 174.900 -0.167 0.000 1.137 98 G CA 0.683 45.686 45.100 -0.163 0.000 0.798 98 G HN 0.404 nan 8.290 nan 0.000 0.536 99 S N -0.862 114.759 115.700 -0.132 0.000 2.291 99 S HA 0.485 4.951 4.470 -0.007 0.000 0.185 99 S C -0.381 174.147 174.600 -0.120 0.000 0.996 99 S CA 0.358 58.494 58.200 -0.106 0.000 0.997 99 S CB 0.040 63.195 63.200 -0.075 0.000 0.899 99 S HN 0.316 nan 8.310 nan 0.000 0.493 100 Y N -2.136 118.153 120.300 -0.020 0.000 2.599 100 Y HA 0.131 4.677 4.550 -0.007 0.000 0.366 100 Y C -2.110 173.792 175.900 0.004 0.000 1.372 100 Y CA -0.762 57.342 58.100 0.008 0.000 1.753 100 Y CB -0.206 38.152 38.460 -0.170 0.000 1.360 100 Y HN 0.390 nan 8.280 nan 0.000 0.557 101 W N 2.050 123.379 121.300 0.048 0.000 2.936 101 W HA 0.733 5.389 4.660 -0.006 0.000 0.338 101 W C 0.439 177.009 176.519 0.086 0.000 1.121 101 W CA -0.816 56.539 57.345 0.015 0.000 1.209 101 W CB 1.845 31.239 29.460 -0.109 0.000 1.420 101 W HN 0.750 nan 8.180 nan 0.000 0.516 102 G N 0.551 109.563 108.800 0.354 0.000 2.563 102 G HA2 0.214 4.170 3.960 -0.007 0.000 0.283 102 G HA3 0.214 4.170 3.960 -0.007 0.000 0.283 102 G C 0.186 175.329 174.900 0.405 0.000 1.309 102 G CA -0.195 45.085 45.100 0.299 0.000 1.022 102 G HN 0.459 nan 8.290 nan 0.000 0.501 103 Q N -1.065 118.909 119.800 0.290 0.000 2.389 103 Q HA 0.326 4.662 4.340 -0.007 0.000 0.204 103 Q C 1.123 177.276 176.000 0.255 0.000 0.944 103 Q CA 1.176 57.144 55.803 0.274 0.000 0.908 103 Q CB -0.173 28.656 28.738 0.152 0.000 1.002 103 Q HN 1.375 nan 8.270 nan 0.000 0.493 104 G N -0.962 107.950 108.800 0.187 0.000 2.690 104 G HA2 -0.135 3.821 3.960 -0.007 0.000 0.686 104 G HA3 -0.135 3.821 3.960 -0.007 0.000 0.686 104 G C -0.731 174.163 174.900 -0.010 0.000 1.277 104 G CA -0.285 44.769 45.100 -0.078 0.000 0.799 104 G HN 0.173 nan 8.290 nan 0.000 0.613 105 T N -0.396 114.170 114.554 0.020 0.000 2.861 105 T HA 0.680 5.026 4.350 -0.007 0.000 0.287 105 T C 0.301 175.030 174.700 0.048 0.000 1.003 105 T CA 0.622 62.746 62.100 0.040 0.000 0.977 105 T CB 1.482 70.391 68.868 0.067 0.000 0.996 105 T HN 1.630 nan 8.240 nan 0.000 0.448 106 S N 3.022 118.731 115.700 0.015 0.000 2.545 106 S HA 0.667 5.133 4.470 -0.007 0.000 0.275 106 S C -0.627 173.985 174.600 0.020 0.000 1.299 106 S CA -0.456 57.760 58.200 0.026 0.000 1.048 106 S CB 0.288 63.480 63.200 -0.014 0.000 0.938 106 S HN 0.588 nan 8.310 nan 0.000 0.496 107 V N 4.426 124.382 119.914 0.071 0.000 2.638 107 V HA 0.555 4.671 4.120 -0.007 0.000 0.306 107 V C -0.342 175.785 176.094 0.055 0.000 1.052 107 V CA -0.647 61.668 62.300 0.024 0.000 0.885 107 V CB 2.272 34.075 31.823 -0.033 0.000 0.999 107 V HN 0.947 nan 8.190 nan 0.000 0.424 108 T N 3.607 118.170 114.554 0.015 0.000 2.879 108 T HA 0.519 4.865 4.350 -0.007 0.000 0.290 108 T C -0.672 174.066 174.700 0.064 0.000 0.993 108 T CA -0.402 61.724 62.100 0.043 0.000 0.975 108 T CB 1.719 70.570 68.868 -0.027 0.000 0.981 108 T HN 0.333 nan 8.240 nan 0.000 0.439 109 V N 3.264 123.238 119.914 0.100 0.000 2.328 109 V HA 0.789 4.905 4.120 -0.007 0.000 0.278 109 V C 0.080 176.255 176.094 0.136 0.000 1.021 109 V CA -0.324 62.034 62.300 0.096 0.000 0.838 109 V CB 0.923 32.797 31.823 0.086 0.000 0.999 109 V HN 0.932 nan 8.190 nan 0.000 0.447 110 S N 2.904 118.697 115.700 0.154 0.000 2.567 110 S HA 0.397 4.863 4.470 -0.007 0.000 0.270 110 S C 0.556 175.242 174.600 0.143 0.000 1.152 110 S CA 0.161 58.469 58.200 0.181 0.000 0.835 110 S CB 2.109 65.523 63.200 0.356 0.000 1.115 110 S HN 0.877 nan 8.310 nan 0.000 0.459 111 S N 1.450 117.198 115.700 0.080 0.000 2.540 111 S HA 0.509 4.975 4.470 -0.007 0.000 0.218 111 S C 0.724 175.333 174.600 0.016 0.000 0.977 111 S CA 0.223 58.450 58.200 0.046 0.000 0.918 111 S CB -0.026 63.183 63.200 0.015 0.000 0.806 111 S HN 1.173 nan 8.310 nan 0.000 0.496 112 A N 2.761 125.564 122.820 -0.029 0.000 2.440 112 A HA 0.460 4.776 4.320 -0.007 0.000 0.251 112 A C 0.447 178.031 177.584 -0.000 0.000 1.089 112 A CA -0.707 51.209 52.037 -0.202 0.000 0.779 112 A CB 0.107 18.659 19.000 -0.747 0.000 1.022 112 A HN 0.673 nan 8.150 nan 0.000 0.492 113 K N 1.527 121.928 120.400 0.002 0.000 2.258 113 K HA 0.329 4.645 4.320 -0.007 0.000 0.264 113 K C -0.458 176.305 176.600 0.272 0.000 1.007 113 K CA -0.184 56.177 56.287 0.123 0.000 0.941 113 K CB 0.279 32.818 32.500 0.065 0.000 0.966 113 K HN 0.408 nan 8.250 nan 0.000 0.480 114 T N 2.626 117.340 114.554 0.267 0.000 2.853 114 T HA 0.088 4.434 4.350 -0.007 0.000 0.298 114 T C -0.592 174.266 174.700 0.262 0.000 0.978 114 T CA 0.015 62.296 62.100 0.302 0.000 1.152 114 T CB 0.333 69.312 68.868 0.185 0.000 0.914 114 T HN 0.598 nan 8.240 nan 0.000 0.539 115 T N 6.747 121.500 114.554 0.331 0.000 2.879 115 T HA 0.453 4.799 4.350 -0.007 0.000 0.290 115 T C -2.597 172.244 174.700 0.234 0.000 0.993 115 T CA -1.317 60.924 62.100 0.235 0.000 0.975 115 T CB 1.964 70.943 68.868 0.184 0.000 0.981 115 T HN 0.321 nan 8.240 nan 0.000 0.439 116 P HA 0.307 nan 4.420 nan 0.000 0.275 116 P C -2.711 174.604 177.300 0.026 0.000 1.228 116 P CA -1.612 61.561 63.100 0.120 0.000 0.786 116 P CB 0.179 31.947 31.700 0.113 0.000 0.927 117 P HA 0.166 nan 4.420 nan 0.000 0.279 117 P C -0.509 176.731 177.300 -0.101 0.000 1.252 117 P CA -0.251 62.819 63.100 -0.049 0.000 0.811 117 P CB 0.762 32.347 31.700 -0.192 0.000 1.035 118 S N 0.142 115.753 115.700 -0.149 0.000 2.475 118 S HA 0.417 4.883 4.470 -0.007 0.000 0.298 118 S C -0.249 174.013 174.600 -0.564 0.000 1.119 118 S CA -0.589 57.406 58.200 -0.342 0.000 1.085 118 S CB 0.854 63.844 63.200 -0.349 0.000 1.028 118 S HN 0.196 nan 8.310 nan 0.000 0.489 119 V N 4.535 124.110 119.914 -0.566 0.000 2.409 119 V HA 0.468 4.584 4.120 -0.007 0.000 0.291 119 V C -1.421 174.408 176.094 -0.441 0.000 1.020 119 V CA -0.646 61.392 62.300 -0.437 0.000 0.848 119 V CB 0.563 32.244 31.823 -0.237 0.000 0.990 119 V HN 0.782 nan 8.190 nan 0.000 0.430 120 Y N 5.792 126.102 120.300 0.016 0.000 2.429 120 Y HA 0.602 5.147 4.550 -0.009 0.000 0.342 120 Y C -2.214 173.708 175.900 0.038 0.000 1.004 120 Y CA -3.283 54.834 58.100 0.028 0.000 1.075 120 Y CB 1.817 40.298 38.460 0.036 0.000 1.214 120 Y HN 0.405 nan 8.280 nan 0.000 0.455 121 P HA 0.258 nan 4.420 nan 0.000 0.278 121 P C -0.948 176.439 177.300 0.146 0.000 1.238 121 P CA -0.172 63.021 63.100 0.154 0.000 0.794 121 P CB 1.489 33.271 31.700 0.138 0.000 0.955 122 L N 2.268 123.571 121.223 0.133 0.000 2.356 122 L HA 0.563 4.899 4.340 -0.007 0.000 0.264 122 L C 0.333 177.235 176.870 0.053 0.000 1.029 122 L CA -0.600 54.298 54.840 0.097 0.000 0.897 122 L CB 1.117 43.241 42.059 0.107 0.000 1.256 122 L HN 0.380 nan 8.230 nan 0.000 0.444 123 A N 4.026 126.884 122.820 0.062 0.000 2.325 123 A HA 0.906 5.222 4.320 -0.007 0.000 0.333 123 A C -2.571 175.055 177.584 0.070 0.000 1.155 123 A CA -1.582 50.488 52.037 0.056 0.000 0.814 123 A CB 0.868 19.960 19.000 0.154 0.000 1.206 123 A HN 0.333 nan 8.150 nan 0.000 0.482 124 P HA 0.319 nan 4.420 nan 0.000 0.271 124 P C 0.640 178.029 177.300 0.148 0.000 1.216 124 P CA 0.291 63.452 63.100 0.103 0.000 0.776 124 P CB 1.424 33.200 31.700 0.126 0.000 0.881 125 G N 0.462 109.322 108.800 0.099 0.000 2.534 125 G HA2 -0.065 3.891 3.960 -0.007 0.000 0.224 125 G HA3 -0.065 3.891 3.960 -0.007 0.000 0.224 125 G C 1.467 176.412 174.900 0.074 0.000 1.822 125 G CA 0.375 45.527 45.100 0.087 0.000 0.805 125 G HN 0.473 nan 8.290 nan 0.000 0.649 126 S N 0.678 116.410 115.700 0.054 0.000 2.465 126 S HA 0.115 4.581 4.470 -0.007 0.000 0.241 126 S C 1.895 176.525 174.600 0.051 0.000 1.000 126 S CA 1.375 59.602 58.200 0.043 0.000 0.964 126 S CB -0.658 62.562 63.200 0.033 0.000 0.763 126 S HN 0.703 nan 8.310 nan 0.000 0.512 127 A N 1.205 124.065 122.820 0.066 0.000 3.141 127 A HA 0.570 4.886 4.320 -0.007 0.000 0.158 127 A C 1.621 179.263 177.584 0.096 0.000 1.606 127 A CA 0.714 52.797 52.037 0.077 0.000 1.052 127 A CB -1.471 17.581 19.000 0.087 0.000 1.645 127 A HN 1.603 nan 8.150 nan 0.000 0.778 128 A N -2.698 120.212 122.820 0.150 0.000 2.798 128 A HA -0.173 4.143 4.320 -0.007 0.000 0.282 128 A C 0.746 178.374 177.584 0.073 0.000 1.464 128 A CA 1.660 53.789 52.037 0.154 0.000 0.844 128 A CB -2.093 16.976 19.000 0.115 0.000 1.006 128 A HN 0.656 nan 8.150 nan 0.000 0.577 129 Q N -0.683 119.157 119.800 0.067 0.000 2.782 129 Q HA 0.476 4.812 4.340 -0.007 0.000 0.186 129 Q C 0.164 176.187 176.000 0.038 0.000 1.106 129 Q CA 0.372 56.200 55.803 0.041 0.000 0.757 129 Q CB -0.084 28.675 28.738 0.035 0.000 3.979 129 Q HN 0.506 nan 8.270 nan 0.000 0.389 130 T N 2.237 116.808 114.554 0.028 0.000 2.874 130 T HA 0.430 4.776 4.350 -0.007 0.000 0.321 130 T C -0.205 174.510 174.700 0.025 0.000 1.075 130 T CA -0.552 61.563 62.100 0.025 0.000 0.966 130 T CB -0.658 68.220 68.868 0.016 0.000 1.001 130 T HN 0.646 nan 8.240 nan 0.000 0.476 131 N N 1.532 120.250 118.700 0.028 0.000 2.657 131 N HA 0.147 4.883 4.740 -0.007 0.000 0.234 131 N C 0.534 176.058 175.510 0.023 0.000 1.433 131 N CA -0.508 52.556 53.050 0.024 0.000 1.078 131 N CB 0.489 38.990 38.487 0.024 0.000 1.508 131 N HN 0.270 nan 8.380 nan 0.000 0.547 132 S N -0.066 115.647 115.700 0.022 0.000 2.167 132 S HA -0.273 4.193 4.470 -0.007 0.000 0.259 132 S C 0.353 174.967 174.600 0.023 0.000 1.091 132 S CA 1.766 59.978 58.200 0.020 0.000 2.132 132 S CB -0.628 62.580 63.200 0.012 0.000 2.144 132 S HN 0.616 nan 8.310 nan 0.000 0.537 133 M N 0.571 120.181 119.600 0.016 0.000 2.578 133 M HA 0.775 5.251 4.480 -0.007 0.000 0.321 133 M C -0.208 176.098 176.300 0.010 0.000 1.182 133 M CA -0.474 54.830 55.300 0.007 0.000 0.965 133 M CB 1.484 34.077 32.600 -0.012 0.000 1.694 133 M HN 0.334 nan 8.290 nan 0.000 0.461 134 V N 1.094 121.003 119.914 -0.009 0.000 2.789 134 V HA 0.705 4.821 4.120 -0.007 0.000 0.311 134 V C -1.019 174.995 176.094 -0.133 0.000 1.073 134 V CA -0.153 62.131 62.300 -0.027 0.000 0.921 134 V CB 2.471 34.330 31.823 0.058 0.000 1.009 134 V HN 0.948 nan 8.190 nan 0.000 0.426 135 T N 7.804 122.269 114.554 -0.149 0.000 2.792 135 T HA 0.679 5.025 4.350 -0.007 0.000 0.280 135 T C -0.462 174.078 174.700 -0.267 0.000 0.990 135 T CA -0.215 61.760 62.100 -0.209 0.000 0.960 135 T CB 0.929 69.723 68.868 -0.123 0.000 0.939 135 T HN 0.581 nan 8.240 nan 0.000 0.439 136 L N 1.567 122.558 121.223 -0.386 0.000 2.235 136 L HA 1.022 5.358 4.340 -0.007 0.000 0.260 136 L C 0.595 177.319 176.870 -0.243 0.000 1.025 136 L CA -1.168 53.453 54.840 -0.365 0.000 0.836 136 L CB 1.942 43.661 42.059 -0.566 0.000 1.395 136 L HN 0.801 nan 8.230 nan 0.000 0.443 137 G N -1.120 107.682 108.800 0.003 0.000 2.548 137 G HA2 0.545 4.501 3.960 -0.007 0.000 0.301 137 G HA3 0.545 4.501 3.960 -0.007 0.000 0.301 137 G C -2.309 172.834 174.900 0.405 0.000 1.349 137 G CA -0.340 44.913 45.100 0.256 0.000 0.792 137 G HN 0.588 nan 8.290 nan 0.000 0.481 138 c N -0.332 118.479 118.600 0.352 0.000 2.608 138 c HA 0.643 5.209 4.570 -0.007 0.000 0.325 138 c C -0.618 173.559 174.090 0.145 0.000 1.147 138 c CA -0.606 55.821 56.329 0.164 0.000 1.359 138 c CB 0.713 43.192 42.510 -0.051 0.000 1.912 138 c HN 0.819 nan 8.230 nan 0.000 0.466 139 L N 5.005 126.313 121.223 0.142 0.000 2.264 139 L HA 0.726 5.062 4.340 -0.007 0.000 0.289 139 L C -0.592 176.324 176.870 0.076 0.000 1.044 139 L CA 0.242 55.178 54.840 0.161 0.000 0.807 139 L CB 1.150 43.354 42.059 0.243 0.000 1.192 139 L HN 0.501 nan 8.230 nan 0.000 0.425 140 V N 5.948 125.912 119.914 0.082 0.000 2.293 140 V HA 0.463 4.579 4.120 -0.007 0.000 0.275 140 V C -0.027 176.172 176.094 0.175 0.000 1.021 140 V CA -0.646 61.672 62.300 0.031 0.000 0.815 140 V CB 0.725 32.536 31.823 -0.020 0.000 1.025 140 V HN 0.802 nan 8.190 nan 0.000 0.448 141 K N 3.005 123.477 120.400 0.119 0.000 2.328 141 K HA 0.687 5.003 4.320 -0.007 0.000 0.246 141 K C 0.697 177.395 176.600 0.163 0.000 0.955 141 K CA 0.083 56.478 56.287 0.180 0.000 0.817 141 K CB 1.887 34.506 32.500 0.199 0.000 1.208 141 K HN 0.857 nan 8.250 nan 0.000 0.432 142 G N 2.618 111.488 108.800 0.116 0.000 2.272 142 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.280 142 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.280 142 G C -0.811 174.153 174.900 0.106 0.000 1.067 142 G CA 1.005 46.147 45.100 0.070 0.000 0.902 142 G HN 0.637 nan 8.290 nan 0.000 0.500 143 Y N -2.270 118.060 120.300 0.051 0.000 2.587 143 Y HA 0.893 5.441 4.550 -0.003 0.000 0.337 143 Y C -0.563 175.486 175.900 0.248 0.000 1.065 143 Y CA -3.212 54.889 58.100 0.001 0.000 1.126 143 Y CB 1.552 39.822 38.460 -0.317 0.000 1.279 143 Y HN 0.472 nan 8.280 nan 0.000 0.489 144 F N 2.996 123.076 119.950 0.215 0.000 2.654 144 F HA 0.613 5.135 4.527 -0.009 0.000 0.314 144 F C -3.083 172.962 175.800 0.409 0.000 1.116 144 F CA -2.001 56.173 58.000 0.290 0.000 1.017 144 F CB 2.318 41.407 39.000 0.147 0.000 1.285 144 F HN 0.472 nan 8.300 nan 0.000 0.448 145 P HA 0.275 nan 4.420 nan 0.000 0.314 145 P C -0.985 176.264 177.300 -0.085 0.000 1.306 145 P CA -0.301 62.282 63.100 -0.861 0.000 0.782 145 P CB 1.357 32.454 31.700 -1.005 0.000 1.337 146 E N 0.211 120.250 120.200 -0.268 0.000 2.392 146 E HA 0.257 4.603 4.350 -0.007 0.000 0.259 146 E C -1.759 174.794 176.600 -0.079 0.000 1.108 146 E CA -0.996 55.299 56.400 -0.175 0.000 0.916 146 E CB 0.012 29.454 29.700 -0.429 0.000 0.989 146 E HN 0.431 nan 8.360 nan 0.000 0.432 147 P HA 0.390 nan 4.420 nan 0.000 0.293 147 P C -1.107 176.194 177.300 0.001 0.000 1.305 147 P CA -0.588 62.500 63.100 -0.021 0.000 0.874 147 P CB 1.679 33.353 31.700 -0.043 0.000 1.288 148 V N -0.596 119.264 119.914 -0.089 0.000 3.007 148 V HA 0.664 4.780 4.120 -0.007 0.000 0.311 148 V C -1.002 175.020 176.094 -0.120 0.000 1.120 148 V CA -0.476 61.723 62.300 -0.168 0.000 0.980 148 V CB 2.199 33.730 31.823 -0.487 0.000 1.033 148 V HN 0.892 nan 8.190 nan 0.000 0.429 149 T N 2.451 116.938 114.554 -0.113 0.000 2.824 149 T HA 0.787 5.133 4.350 -0.007 0.000 0.282 149 T C -0.954 173.674 174.700 -0.120 0.000 0.993 149 T CA -0.645 61.402 62.100 -0.088 0.000 0.967 149 T CB 1.374 70.204 68.868 -0.063 0.000 0.960 149 T HN 0.643 nan 8.240 nan 0.000 0.441 150 V N 3.693 123.540 119.914 -0.112 0.000 2.448 150 V HA 0.764 4.880 4.120 -0.007 0.000 0.295 150 V C 0.557 176.553 176.094 -0.163 0.000 1.025 150 V CA -0.692 61.499 62.300 -0.182 0.000 0.859 150 V CB 1.407 33.123 31.823 -0.178 0.000 0.988 150 V HN 1.256 nan 8.190 nan 0.000 0.431 151 T N 0.146 114.550 114.554 -0.250 0.000 2.907 151 T HA 0.760 5.106 4.350 -0.007 0.000 0.290 151 T C -1.402 173.096 174.700 -0.337 0.000 1.066 151 T CA -0.751 61.262 62.100 -0.145 0.000 1.012 151 T CB 1.955 70.783 68.868 -0.067 0.000 1.184 151 T HN 0.456 nan 8.240 nan 0.000 0.522 152 W N 0.547 121.824 121.300 -0.038 0.000 2.739 152 W HA 0.558 5.212 4.660 -0.010 0.000 0.331 152 W C -0.114 176.391 176.519 -0.023 0.000 1.049 152 W CA -0.445 56.877 57.345 -0.038 0.000 1.234 152 W CB 0.995 30.421 29.460 -0.055 0.000 1.404 152 W HN 0.807 nan 8.180 nan 0.000 0.477 153 N N 1.819 120.625 118.700 0.175 0.000 2.725 153 N HA -0.240 4.496 4.740 -0.007 0.000 0.251 153 N C 0.229 175.778 175.510 0.066 0.000 1.031 153 N CA 1.645 54.764 53.050 0.114 0.000 0.720 153 N CB -1.588 36.979 38.487 0.133 0.000 0.930 153 N HN 0.530 nan 8.380 nan 0.000 0.543 154 S N -3.028 112.688 115.700 0.026 0.000 3.521 154 S HA -0.163 4.303 4.470 -0.007 0.000 0.328 154 S C 1.419 176.032 174.600 0.021 0.000 1.165 154 S CA 1.790 59.994 58.200 0.008 0.000 0.941 154 S CB -1.514 61.692 63.200 0.009 0.000 0.951 154 S HN 1.630 nan 8.310 nan 0.000 0.539 155 G N -0.799 108.027 108.800 0.043 0.000 2.234 155 G HA2 -0.326 3.630 3.960 -0.007 0.000 0.235 155 G HA3 -0.326 3.630 3.960 -0.007 0.000 0.235 155 G C 0.882 175.815 174.900 0.055 0.000 0.997 155 G CA 0.656 45.785 45.100 0.048 0.000 0.623 155 G HN 0.827 nan 8.290 nan 0.000 0.514 156 S N -0.566 115.168 115.700 0.056 0.000 2.399 156 S HA 0.095 4.561 4.470 -0.007 0.000 0.231 156 S C 0.910 175.542 174.600 0.054 0.000 1.022 156 S CA 1.184 59.414 58.200 0.049 0.000 0.983 156 S CB 0.006 63.234 63.200 0.047 0.000 0.803 156 S HN 0.654 nan 8.310 nan 0.000 0.480 157 L N 2.396 123.668 121.223 0.080 0.000 2.288 157 L HA 0.373 4.709 4.340 -0.007 0.000 0.283 157 L C 0.789 177.702 176.870 0.072 0.000 1.072 157 L CA -0.075 54.805 54.840 0.066 0.000 0.862 157 L CB 0.492 42.605 42.059 0.090 0.000 1.245 157 L HN 0.103 nan 8.230 nan 0.000 0.432 158 S N 0.440 116.160 115.700 0.033 0.000 2.575 158 S HA 0.184 4.650 4.470 -0.007 0.000 0.230 158 S C 0.611 175.209 174.600 -0.003 0.000 1.062 158 S CA 0.263 58.481 58.200 0.031 0.000 0.913 158 S CB -0.122 63.097 63.200 0.032 0.000 0.837 158 S HN 0.598 nan 8.310 nan 0.000 0.487 159 S N 0.773 116.461 115.700 -0.020 0.000 2.584 159 S HA 0.622 5.088 4.470 -0.007 0.000 0.273 159 S C 1.158 175.716 174.600 -0.071 0.000 1.311 159 S CA 0.083 58.264 58.200 -0.032 0.000 1.034 159 S CB 0.567 63.753 63.200 -0.023 0.000 0.939 159 S HN 1.616 nan 8.310 nan 0.000 0.513 160 G N 0.236 108.996 108.800 -0.067 0.000 2.143 160 G HA2 -0.189 3.767 3.960 -0.007 0.000 0.248 160 G HA3 -0.189 3.767 3.960 -0.007 0.000 0.248 160 G C -0.143 174.641 174.900 -0.193 0.000 0.991 160 G CA 0.080 45.117 45.100 -0.106 0.000 0.689 160 G HN 1.147 nan 8.290 nan 0.000 0.522 161 V N 2.805 122.629 119.914 -0.151 0.000 2.555 161 V HA 0.800 4.916 4.120 -0.007 0.000 0.302 161 V C 0.208 176.249 176.094 -0.089 0.000 1.038 161 V CA -0.387 61.788 62.300 -0.207 0.000 0.887 161 V CB 1.745 33.511 31.823 -0.094 0.000 0.991 161 V HN 0.643 nan 8.190 nan 0.000 0.434 162 H N 0.833 119.811 119.070 -0.153 0.000 3.038 162 H HA 0.587 5.138 4.556 -0.008 0.000 0.362 162 H C -1.506 173.641 175.328 -0.302 0.000 1.167 162 H CA -0.721 55.200 56.048 -0.211 0.000 1.197 162 H CB 2.149 31.750 29.762 -0.268 0.000 1.840 162 H HN 0.444 nan 8.280 nan 0.000 0.540 163 T N 3.580 118.076 114.554 -0.096 0.000 2.792 163 T HA 0.332 4.678 4.350 -0.007 0.000 0.280 163 T C -0.202 174.422 174.700 -0.127 0.000 0.990 163 T CA -0.528 61.509 62.100 -0.104 0.000 0.960 163 T CB 0.460 69.344 68.868 0.027 0.000 0.939 163 T HN 0.283 nan 8.240 nan 0.000 0.439 164 F N 3.053 123.103 119.950 0.166 0.000 2.418 164 F HA 0.372 4.902 4.527 0.005 0.000 0.341 164 F C -1.726 174.138 175.800 0.106 0.000 1.120 164 F CA -2.277 55.800 58.000 0.130 0.000 1.232 164 F CB -0.284 38.793 39.000 0.128 0.000 1.175 164 F HN 0.309 nan 8.300 nan 0.000 0.569 165 P HA 0.162 nan 4.420 nan 0.000 0.268 165 P C -0.818 176.605 177.300 0.204 0.000 1.204 165 P CA -0.157 63.055 63.100 0.186 0.000 0.768 165 P CB 0.530 32.322 31.700 0.153 0.000 0.842 166 A N 2.972 125.903 122.820 0.184 0.000 2.386 166 A HA 0.461 4.777 4.320 -0.007 0.000 0.248 166 A C 0.044 177.785 177.584 0.262 0.000 1.082 166 A CA -0.208 51.968 52.037 0.231 0.000 0.789 166 A CB 0.036 19.160 19.000 0.208 0.000 1.025 166 A HN 0.463 nan 8.150 nan 0.000 0.490 167 V N 0.374 120.438 119.914 0.250 0.000 2.540 167 V HA 0.702 4.818 4.120 -0.007 0.000 0.302 167 V C -0.505 175.642 176.094 0.089 0.000 1.035 167 V CA -0.964 61.436 62.300 0.167 0.000 0.873 167 V CB 1.100 32.974 31.823 0.084 0.000 0.992 167 V HN 0.885 nan 8.190 nan 0.000 0.428 168 L N 3.736 124.929 121.223 -0.051 0.000 2.312 168 L HA 0.678 5.014 4.340 -0.007 0.000 0.281 168 L C -0.241 176.490 176.870 -0.232 0.000 1.070 168 L CA 0.390 54.986 54.840 -0.406 0.000 0.805 168 L CB 1.203 42.919 42.059 -0.572 0.000 1.174 168 L HN 1.038 nan 8.230 nan 0.000 0.434 169 Q N 3.218 122.868 119.800 -0.250 0.000 2.280 169 Q HA 0.298 4.634 4.340 -0.007 0.000 0.259 169 Q C -0.680 175.217 176.000 -0.172 0.000 0.964 169 Q CA -0.308 55.400 55.803 -0.159 0.000 0.844 169 Q CB 1.541 30.220 28.738 -0.098 0.000 1.334 169 Q HN 0.803 nan 8.270 nan 0.000 0.423 170 S N 3.913 119.520 115.700 -0.156 0.000 3.631 170 S HA -0.161 4.305 4.470 -0.007 0.000 0.366 170 S C -0.352 174.118 174.600 -0.217 0.000 0.993 170 S CA 1.234 59.342 58.200 -0.154 0.000 1.167 170 S CB -1.055 62.079 63.200 -0.109 0.000 0.909 170 S HN 0.977 nan 8.310 nan 0.000 0.478 171 D N -1.430 118.787 120.400 -0.305 0.000 3.076 171 D HA -0.194 4.442 4.640 -0.007 0.000 0.218 171 D C -0.195 175.837 176.300 -0.446 0.000 1.156 171 D CA 1.585 55.291 54.000 -0.490 0.000 0.921 171 D CB -1.119 39.394 40.800 -0.478 0.000 1.113 171 D HN 0.672 nan 8.370 nan 0.000 0.418 172 L N -0.216 120.821 121.223 -0.310 0.000 2.431 172 L HA 0.461 4.797 4.340 -0.007 0.000 0.266 172 L C -0.342 176.343 176.870 -0.308 0.000 0.978 172 L CA -1.010 53.711 54.840 -0.198 0.000 0.822 172 L CB 1.580 43.571 42.059 -0.113 0.000 1.310 172 L HN -0.220 nan 8.230 nan 0.000 0.409 173 Y N 0.548 120.647 120.300 -0.335 0.000 2.376 173 Y HA 0.605 5.151 4.550 -0.006 0.000 0.325 173 Y C 0.342 175.957 175.900 -0.476 0.000 1.199 173 Y CA -0.277 57.521 58.100 -0.504 0.000 1.206 173 Y CB 2.283 40.203 38.460 -0.900 0.000 1.229 173 Y HN 0.395 nan 8.280 nan 0.000 0.480 174 T N 4.358 118.933 114.554 0.034 0.000 2.952 174 T HA 0.677 5.023 4.350 -0.007 0.000 0.305 174 T C -1.543 173.294 174.700 0.228 0.000 1.064 174 T CA -0.697 61.496 62.100 0.155 0.000 1.008 174 T CB 1.268 70.200 68.868 0.106 0.000 1.078 174 T HN 0.486 nan 8.240 nan 0.000 0.459 175 L N -0.546 120.844 121.223 0.279 0.000 2.600 175 L HA 1.029 5.365 4.340 -0.007 0.000 0.257 175 L C -0.846 176.169 176.870 0.242 0.000 1.048 175 L CA -0.753 54.243 54.840 0.261 0.000 0.869 175 L CB 1.613 43.840 42.059 0.280 0.000 1.482 175 L HN 0.518 nan 8.230 nan 0.000 0.408 176 S N -0.398 115.488 115.700 0.310 0.000 2.595 176 S HA 0.838 5.304 4.470 -0.007 0.000 0.281 176 S C -1.227 173.618 174.600 0.407 0.000 1.117 176 S CA -0.567 57.828 58.200 0.324 0.000 0.873 176 S CB 1.840 65.220 63.200 0.301 0.000 1.108 176 S HN 0.909 nan 8.310 nan 0.000 0.477 177 S N 1.002 116.893 115.700 0.319 0.000 2.513 177 S HA 0.731 5.197 4.470 -0.007 0.000 0.299 177 S C -0.902 173.868 174.600 0.284 0.000 1.087 177 S CA -0.450 57.916 58.200 0.277 0.000 1.012 177 S CB 1.469 64.862 63.200 0.321 0.000 1.044 177 S HN 0.597 nan 8.310 nan 0.000 0.485 178 S N 2.833 118.507 115.700 -0.044 0.000 2.503 178 S HA 0.798 5.264 4.470 -0.007 0.000 0.301 178 S C -1.239 173.007 174.600 -0.589 0.000 1.087 178 S CA -0.533 57.495 58.200 -0.286 0.000 1.042 178 S CB 1.374 64.314 63.200 -0.433 0.000 1.043 178 S HN 0.840 nan 8.310 nan 0.000 0.489 179 V N 4.286 123.753 119.914 -0.746 0.000 2.686 179 V HA 0.696 4.812 4.120 -0.007 0.000 0.306 179 V C -0.950 174.792 176.094 -0.586 0.000 1.065 179 V CA -0.167 61.609 62.300 -0.873 0.000 0.894 179 V CB 2.279 33.148 31.823 -1.589 0.000 1.004 179 V HN 0.978 nan 8.190 nan 0.000 0.424 180 T N 6.264 120.575 114.554 -0.405 0.000 2.792 180 T HA 0.703 5.049 4.350 -0.007 0.000 0.280 180 T C -0.584 173.992 174.700 -0.207 0.000 0.990 180 T CA -0.278 61.664 62.100 -0.264 0.000 0.960 180 T CB 1.305 70.073 68.868 -0.166 0.000 0.939 180 T HN 1.151 nan 8.240 nan 0.000 0.439 181 V N 1.508 121.321 119.914 -0.168 0.000 3.078 181 V HA 0.853 4.969 4.120 -0.007 0.000 0.311 181 V C -2.936 173.143 176.094 -0.025 0.000 1.138 181 V CA -3.181 59.064 62.300 -0.092 0.000 1.007 181 V CB 2.164 33.935 31.823 -0.086 0.000 1.045 181 V HN 0.537 nan 8.190 nan 0.000 0.432 182 P HA 0.208 nan 4.420 nan 0.000 0.271 182 P C 0.709 178.053 177.300 0.072 0.000 1.216 182 P CA 0.213 63.331 63.100 0.029 0.000 0.776 182 P CB 1.348 33.061 31.700 0.022 0.000 0.881 183 S N 1.903 117.649 115.700 0.076 0.000 2.402 183 S HA -0.164 4.302 4.470 -0.007 0.000 0.233 183 S C 1.897 176.550 174.600 0.088 0.000 1.030 183 S CA 2.031 60.296 58.200 0.109 0.000 1.003 183 S CB -0.846 62.400 63.200 0.078 0.000 0.813 183 S HN 0.741 nan 8.310 nan 0.000 0.477 184 S N 1.308 117.043 115.700 0.057 0.000 2.474 184 S HA -0.094 4.372 4.470 -0.007 0.000 0.235 184 S C 1.773 176.401 174.600 0.047 0.000 0.997 184 S CA 1.296 59.519 58.200 0.038 0.000 0.949 184 S CB -0.763 62.452 63.200 0.025 0.000 0.766 184 S HN 0.728 nan 8.310 nan 0.000 0.517 185 T N -4.198 110.406 114.554 0.084 0.000 3.037 185 T HA 0.224 4.570 4.350 -0.007 0.000 0.252 185 T C -0.134 174.673 174.700 0.177 0.000 1.073 185 T CA -0.426 61.736 62.100 0.103 0.000 1.091 185 T CB -0.280 68.644 68.868 0.095 0.000 0.935 185 T HN 0.583 nan 8.240 nan 0.000 0.488 186 W N 2.378 123.675 121.300 -0.006 0.000 3.022 186 W HA 0.542 5.199 4.660 -0.005 0.000 0.335 186 W C -2.567 173.952 176.519 0.001 0.000 1.133 186 W CA -2.359 54.985 57.345 -0.000 0.000 1.219 186 W CB 2.118 31.574 29.460 -0.007 0.000 1.409 186 W HN -0.251 nan 8.180 nan 0.000 0.507 187 P HA -0.004 nan 4.420 nan 0.000 0.253 187 P C 0.840 177.879 177.300 -0.434 0.000 1.260 187 P CA 0.660 63.001 63.100 -1.264 0.000 0.800 187 P CB 0.465 31.325 31.700 -1.400 0.000 1.162 188 S N 0.108 115.674 115.700 -0.224 0.000 2.368 188 S HA -0.135 4.331 4.470 -0.007 0.000 0.226 188 S C 0.980 175.552 174.600 -0.048 0.000 1.044 188 S CA 1.396 59.535 58.200 -0.102 0.000 1.062 188 S CB -0.374 62.801 63.200 -0.043 0.000 0.931 188 S HN 0.329 nan 8.310 nan 0.000 0.440 189 E N 0.658 120.866 120.200 0.013 0.000 2.207 189 E HA 0.380 4.726 4.350 -0.007 0.000 0.270 189 E C -0.229 176.460 176.600 0.149 0.000 0.927 189 E CA -0.283 56.156 56.400 0.066 0.000 0.799 189 E CB 1.459 31.206 29.700 0.079 0.000 1.172 189 E HN 0.110 nan 8.360 nan 0.000 0.404 190 T N 0.516 115.158 114.554 0.147 0.000 2.900 190 T HA 0.280 4.626 4.350 -0.007 0.000 0.307 190 T C -0.429 174.438 174.700 0.278 0.000 1.065 190 T CA -0.271 61.966 62.100 0.227 0.000 1.105 190 T CB 0.337 69.295 68.868 0.151 0.000 0.979 190 T HN 0.135 nan 8.240 nan 0.000 0.544 191 V N 4.377 124.493 119.914 0.338 0.000 2.525 191 V HA 0.518 4.634 4.120 -0.007 0.000 0.299 191 V C -0.186 176.070 176.094 0.270 0.000 1.034 191 V CA -0.741 61.712 62.300 0.257 0.000 0.863 191 V CB 2.177 34.050 31.823 0.083 0.000 0.999 191 V HN 1.084 nan 8.190 nan 0.000 0.423 192 T N 3.318 118.025 114.554 0.255 0.000 2.886 192 T HA 0.433 4.779 4.350 -0.007 0.000 0.292 192 T C -0.325 174.353 174.700 -0.037 0.000 1.012 192 T CA -0.482 61.694 62.100 0.126 0.000 0.982 192 T CB 1.460 70.364 68.868 0.059 0.000 1.018 192 T HN 0.962 nan 8.240 nan 0.000 0.451 193 c N 3.041 121.413 118.600 -0.381 0.000 2.365 193 c HA 0.743 5.309 4.570 -0.007 0.000 0.351 193 c C -0.192 173.599 174.090 -0.498 0.000 1.240 193 c CA -1.051 54.710 56.329 -0.945 0.000 2.062 193 c CB -0.151 41.425 42.510 -1.557 0.000 2.387 193 c HN 0.788 nan 8.230 nan 0.000 0.537 194 N N 2.519 120.946 118.700 -0.455 0.000 2.417 194 N HA 0.502 5.238 4.740 -0.007 0.000 0.274 194 N C -1.251 174.098 175.510 -0.268 0.000 0.987 194 N CA -0.271 52.618 53.050 -0.268 0.000 0.912 194 N CB 2.059 40.439 38.487 -0.178 0.000 1.177 194 N HN 0.641 nan 8.380 nan 0.000 0.490 195 V N 1.142 120.925 119.914 -0.219 0.000 2.384 195 V HA 0.680 4.796 4.120 -0.007 0.000 0.287 195 V C -0.110 175.897 176.094 -0.146 0.000 1.020 195 V CA -0.792 61.386 62.300 -0.203 0.000 0.850 195 V CB 1.299 32.991 31.823 -0.220 0.000 0.987 195 V HN 0.783 nan 8.190 nan 0.000 0.436 196 A N 3.492 126.235 122.820 -0.129 0.000 2.331 196 A HA 0.697 5.013 4.320 -0.007 0.000 0.320 196 A C -0.644 176.909 177.584 -0.051 0.000 1.138 196 A CA -0.478 51.509 52.037 -0.083 0.000 0.790 196 A CB 0.746 19.699 19.000 -0.077 0.000 1.206 196 A HN 0.979 nan 8.150 nan 0.000 0.470 197 H N 5.609 124.589 119.070 -0.151 0.000 2.854 197 H HA 0.260 4.813 4.556 -0.005 0.000 0.275 197 H C -2.113 173.160 175.328 -0.092 0.000 1.198 197 H CA -1.931 54.025 56.048 -0.153 0.000 1.489 197 H CB 1.864 31.525 29.762 -0.168 0.000 1.519 197 H HN 0.489 nan 8.280 nan 0.000 0.503 198 P HA -0.176 nan 4.420 nan 0.000 0.215 198 P C 1.408 178.514 177.300 -0.324 0.000 1.153 198 P CA 1.523 64.480 63.100 -0.237 0.000 0.853 198 P CB 0.214 31.817 31.700 -0.161 0.000 0.788 199 A N 0.747 123.252 122.820 -0.525 0.000 1.986 199 A HA -0.174 4.142 4.320 -0.007 0.000 0.220 199 A C 2.193 179.605 177.584 -0.285 0.000 1.171 199 A CA 2.505 54.303 52.037 -0.398 0.000 0.640 199 A CB -1.356 17.404 19.000 -0.400 0.000 0.811 199 A HN 0.455 nan 8.150 nan 0.000 0.451 200 S N -2.723 112.764 115.700 -0.355 0.000 2.578 200 S HA 0.325 4.791 4.470 -0.007 0.000 0.231 200 S C 0.530 175.105 174.600 -0.042 0.000 0.994 200 S CA 0.706 58.872 58.200 -0.057 0.000 0.956 200 S CB -0.160 63.148 63.200 0.181 0.000 0.870 200 S HN 0.724 nan 8.310 nan 0.000 0.494 201 S N 0.923 116.564 115.700 -0.099 0.000 3.581 201 S HA -0.146 4.320 4.470 -0.007 0.000 0.354 201 S C 0.136 174.717 174.600 -0.031 0.000 1.059 201 S CA 1.100 59.263 58.200 -0.062 0.000 1.060 201 S CB -2.243 60.932 63.200 -0.042 0.000 0.908 201 S HN 0.924 nan 8.310 nan 0.000 0.475 202 T N 0.521 115.067 114.554 -0.014 0.000 2.888 202 T HA 0.630 4.976 4.350 -0.007 0.000 0.284 202 T C -0.778 173.910 174.700 -0.019 0.000 1.017 202 T CA -0.592 61.509 62.100 0.002 0.000 1.022 202 T CB 1.297 70.188 68.868 0.038 0.000 1.013 202 T HN 0.312 nan 8.240 nan 0.000 0.465 203 K N 3.950 124.330 120.400 -0.034 0.000 2.687 203 K HA 0.607 4.923 4.320 -0.007 0.000 0.249 203 K C -1.848 174.717 176.600 -0.058 0.000 0.994 203 K CA -0.630 55.626 56.287 -0.052 0.000 0.913 203 K CB 1.475 33.946 32.500 -0.048 0.000 1.202 203 K HN 0.476 nan 8.250 nan 0.000 0.460 204 V N 2.702 122.568 119.914 -0.081 0.000 2.864 204 V HA 0.461 4.577 4.120 -0.007 0.000 0.314 204 V C -0.806 175.225 176.094 -0.105 0.000 1.073 204 V CA -0.804 61.446 62.300 -0.084 0.000 0.956 204 V CB 2.167 33.935 31.823 -0.091 0.000 1.023 204 V HN 0.748 nan 8.190 nan 0.000 0.435 205 D N 2.753 123.102 120.400 -0.085 0.000 2.342 205 D HA 0.551 5.187 4.640 -0.007 0.000 0.243 205 D C -0.698 175.557 176.300 -0.075 0.000 1.019 205 D CA -0.523 53.421 54.000 -0.092 0.000 0.864 205 D CB 2.139 42.904 40.800 -0.059 0.000 1.315 205 D HN 0.306 nan 8.370 nan 0.000 0.468 206 K N 1.638 121.985 120.400 -0.088 0.000 2.668 206 K HA 0.197 4.513 4.320 -0.007 0.000 0.246 206 K C -0.516 176.085 176.600 0.002 0.000 0.976 206 K CA -0.590 55.672 56.287 -0.040 0.000 0.902 206 K CB 2.785 35.251 32.500 -0.057 0.000 1.172 206 K HN 0.271 nan 8.250 nan 0.000 0.452 207 K N 4.092 124.523 120.400 0.051 0.000 2.322 207 K HA 0.209 4.525 4.320 -0.007 0.000 0.283 207 K C -0.092 176.602 176.600 0.157 0.000 1.042 207 K CA -0.507 55.846 56.287 0.110 0.000 0.958 207 K CB 0.571 33.136 32.500 0.107 0.000 0.984 207 K HN 0.378 nan 8.250 nan 0.000 0.473 208 I N 5.524 126.227 120.570 0.221 0.000 2.301 208 I HA 0.132 4.298 4.170 -0.007 0.000 0.292 208 I C -0.068 176.305 176.117 0.427 0.000 1.046 208 I CA -0.518 60.934 61.300 0.253 0.000 1.282 208 I CB 0.748 38.831 38.000 0.138 0.000 1.409 208 I HN 0.311 nan 8.210 nan 0.000 0.484 209 V N 8.986 129.103 119.914 0.339 0.000 2.547 209 V HA 0.422 4.538 4.120 -0.007 0.000 0.299 209 V C -1.856 174.452 176.094 0.356 0.000 1.040 209 V CA -1.501 60.986 62.300 0.312 0.000 0.913 209 V CB 1.915 33.836 31.823 0.162 0.000 0.992 209 V HN 0.619 nan 8.190 nan 0.000 0.449 210 P HA 0.233 nan 4.420 nan 0.000 0.271 210 P C -0.621 176.769 177.300 0.150 0.000 1.218 210 P CA -0.428 62.835 63.100 0.272 0.000 0.780 210 P CB 0.845 32.545 31.700 0.000 0.000 0.901 211 R N 1.796 122.385 120.500 0.148 0.000 2.438 211 R HA 0.058 4.394 4.340 -0.007 0.000 0.287 211 R C 1.459 177.795 176.300 0.060 0.000 1.077 211 R CA -0.201 55.954 56.100 0.091 0.000 1.034 211 R CB 0.508 30.858 30.300 0.084 0.000 0.993 211 R HN 0.574 nan 8.270 nan 0.000 0.459 212 D N 1.812 122.236 120.400 0.040 0.000 2.162 212 D HA -0.076 4.560 4.640 -0.007 0.000 0.205 212 D C 0.543 176.855 176.300 0.019 0.000 0.964 212 D CA 0.291 54.305 54.000 0.022 0.000 0.847 212 D CB -0.578 40.231 40.800 0.015 0.000 0.988 212 D HN 0.320 nan 8.370 nan 0.000 0.480 213 C N 0.000 119.313 119.300 0.022 0.000 2.653 213 C HA 0.000 4.456 4.460 -0.007 0.000 0.325 213 C CA 0.000 59.029 59.018 0.018 0.000 1.963 213 C CB 0.000 27.751 27.740 0.018 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568