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 3na9_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVQSGAE VKKPGESLKI ScKGSGYSFT NYWVGWVRQM PGKGLEWMGF DATA SEQUENCE IPSDSYTNYA PSFQGQVTIS ADKSISTAYL QLKASDTAMY YcARELYQGF DATA SEQUENCE DSWGQGTLVT VSSASTKGPS VFPLAPCSRS TSESTAALGC LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TKTYTCNVDH DATA SEQUENCE KPSNTKVDKR VHHHHHH 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 0.000 176.632 176.600 0.054 0.000 1.382 1 E CA 0.000 56.420 56.400 0.033 0.000 0.976 1 E CB 0.000 29.712 29.700 0.020 0.000 0.812 2 V N 2.031 121.962 119.914 0.028 0.000 2.521 2 V HA 0.200 4.215 4.120 -0.174 0.000 0.286 2 V C 0.251 176.375 176.094 0.051 0.000 1.034 2 V CA 0.351 62.674 62.300 0.037 0.000 1.045 2 V CB 0.444 32.165 31.823 -0.170 0.000 0.974 2 V HN 0.484 nan 8.190 nan 0.000 0.480 3 Q N 4.121 123.999 119.800 0.130 0.000 2.305 3 Q HA 0.570 4.805 4.340 -0.174 0.000 0.271 3 Q C -1.762 174.324 176.000 0.143 0.000 1.046 3 Q CA -0.915 54.951 55.803 0.105 0.000 0.798 3 Q CB 2.654 31.442 28.738 0.084 0.000 1.286 3 Q HN 0.494 nan 8.270 nan 0.000 0.435 4 L N 2.322 123.606 121.223 0.102 0.000 2.325 4 L HA 0.518 4.753 4.340 -0.174 0.000 0.281 4 L C -0.856 176.060 176.870 0.077 0.000 1.004 4 L CA -0.536 54.361 54.840 0.095 0.000 0.823 4 L CB 1.955 44.047 42.059 0.054 0.000 1.236 4 L HN 0.341 nan 8.230 nan 0.000 0.415 5 V N 3.421 123.372 119.914 0.062 0.000 2.444 5 V HA 0.488 4.503 4.120 -0.174 0.000 0.294 5 V C -0.151 175.974 176.094 0.052 0.000 1.022 5 V CA -0.764 61.571 62.300 0.057 0.000 0.850 5 V CB 1.615 33.464 31.823 0.044 0.000 0.992 5 V HN 0.714 nan 8.190 nan 0.000 0.426 6 Q N 1.761 121.604 119.800 0.071 0.000 2.205 6 Q HA 0.548 4.784 4.340 -0.174 0.000 0.249 6 Q C 0.295 176.344 176.000 0.081 0.000 0.948 6 Q CA -0.576 55.281 55.803 0.091 0.000 0.895 6 Q CB 1.926 30.737 28.738 0.123 0.000 1.249 6 Q HN 0.899 nan 8.270 nan 0.000 0.458 7 S N -0.073 115.683 115.700 0.093 0.000 2.596 7 S HA 0.332 4.698 4.470 -0.174 0.000 0.260 7 S C 0.524 175.163 174.600 0.065 0.000 1.336 7 S CA -0.558 57.687 58.200 0.074 0.000 0.993 7 S CB 0.434 63.684 63.200 0.082 0.000 0.923 7 S HN 0.704 nan 8.310 nan 0.000 0.567 8 G N -0.300 108.528 108.800 0.047 0.000 2.634 8 G HA2 0.511 4.366 3.960 -0.174 0.000 0.255 8 G HA3 0.511 4.366 3.960 -0.174 0.000 0.255 8 G C 0.231 175.151 174.900 0.034 0.000 1.205 8 G CA -0.538 44.584 45.100 0.035 0.000 0.884 8 G HN 1.230 nan 8.290 nan 0.000 0.549 9 A N 0.185 123.019 122.820 0.024 0.000 2.555 9 A HA 0.411 4.627 4.320 -0.174 0.000 0.233 9 A C 0.366 177.963 177.584 0.021 0.000 1.060 9 A CA 0.385 52.435 52.037 0.022 0.000 0.759 9 A CB 0.153 19.156 19.000 0.004 0.000 0.995 9 A HN 0.563 nan 8.150 nan 0.000 0.506 10 E N 0.926 121.144 120.200 0.031 0.000 2.248 10 E HA 0.494 4.740 4.350 -0.174 0.000 0.267 10 E C -1.466 175.159 176.600 0.042 0.000 0.877 10 E CA -0.646 55.773 56.400 0.031 0.000 0.759 10 E CB 2.075 31.792 29.700 0.029 0.000 1.182 10 E HN 0.303 nan 8.360 nan 0.000 0.418 11 V N 3.775 123.716 119.914 0.046 0.000 2.407 11 V HA 0.367 4.383 4.120 -0.174 0.000 0.291 11 V C -0.155 176.003 176.094 0.106 0.000 1.018 11 V CA -0.751 61.598 62.300 0.083 0.000 0.842 11 V CB 1.289 33.148 31.823 0.059 0.000 0.996 11 V HN 0.427 nan 8.190 nan 0.000 0.426 12 K N 3.458 123.931 120.400 0.121 0.000 2.400 12 K HA 0.665 4.881 4.320 -0.174 0.000 0.246 12 K C -0.873 175.788 176.600 0.102 0.000 0.995 12 K CA -0.974 55.367 56.287 0.091 0.000 0.840 12 K CB 2.513 35.046 32.500 0.054 0.000 1.293 12 K HN 0.384 nan 8.250 nan 0.000 0.445 13 K N 1.424 121.863 120.400 0.064 0.000 2.098 13 K HA 0.423 4.638 4.320 -0.174 0.000 0.258 13 K C -2.468 174.146 176.600 0.024 0.000 0.973 13 K CA -2.028 54.283 56.287 0.040 0.000 0.898 13 K CB 0.810 33.324 32.500 0.022 0.000 1.057 13 K HN 0.228 nan 8.250 nan 0.000 0.447 14 P HA -0.039 nan 4.420 nan 0.000 0.265 14 P C 0.681 177.980 177.300 -0.002 0.000 1.193 14 P CA 0.915 64.019 63.100 0.006 0.000 0.765 14 P CB 0.392 32.090 31.700 -0.002 0.000 0.823 15 G N 1.524 110.320 108.800 -0.006 0.000 2.234 15 G HA2 -0.215 3.640 3.960 -0.174 0.000 0.235 15 G HA3 -0.215 3.640 3.960 -0.174 0.000 0.235 15 G C 0.087 174.979 174.900 -0.014 0.000 0.997 15 G CA -0.300 44.793 45.100 -0.012 0.000 0.623 15 G HN 0.550 nan 8.290 nan 0.000 0.514 16 E N 1.244 121.439 120.200 -0.009 0.000 2.374 16 E HA 0.497 4.742 4.350 -0.174 0.000 0.260 16 E C 0.779 177.366 176.600 -0.023 0.000 1.101 16 E CA 0.260 56.653 56.400 -0.012 0.000 0.907 16 E CB 0.911 30.611 29.700 -0.001 0.000 1.014 16 E HN 0.518 nan 8.360 nan 0.000 0.427 17 S N 1.500 117.181 115.700 -0.030 0.000 2.672 17 S HA 0.638 5.004 4.470 -0.174 0.000 0.276 17 S C -0.606 173.965 174.600 -0.048 0.000 1.207 17 S CA -0.890 57.283 58.200 -0.046 0.000 1.002 17 S CB 1.125 64.295 63.200 -0.050 0.000 0.998 17 S HN 0.335 nan 8.310 nan 0.000 0.542 18 L N 0.252 121.433 121.223 -0.070 0.000 2.549 18 L HA 0.634 4.869 4.340 -0.174 0.000 0.259 18 L C -1.316 175.492 176.870 -0.104 0.000 0.934 18 L CA -0.339 54.456 54.840 -0.076 0.000 0.865 18 L CB 2.024 44.034 42.059 -0.082 0.000 1.352 18 L HN 0.965 nan 8.230 nan 0.000 0.410 19 K N 5.706 126.058 120.400 -0.080 0.000 2.507 19 K HA 0.729 4.944 4.320 -0.174 0.000 0.252 19 K C -1.250 175.340 176.600 -0.015 0.000 0.943 19 K CA -0.669 55.573 56.287 -0.075 0.000 0.808 19 K CB 1.334 33.788 32.500 -0.077 0.000 1.142 19 K HN 0.722 nan 8.250 nan 0.000 0.426 20 I N 0.178 120.726 120.570 -0.036 0.000 2.797 20 I HA 0.639 4.704 4.170 -0.174 0.000 0.307 20 I C -0.520 175.691 176.117 0.157 0.000 1.033 20 I CA -0.664 60.658 61.300 0.036 0.000 1.071 20 I CB 2.149 40.133 38.000 -0.025 0.000 1.255 20 I HN 0.613 nan 8.210 nan 0.000 0.445 21 S N 3.263 119.083 115.700 0.200 0.000 2.599 21 S HA 0.704 5.069 4.470 -0.174 0.000 0.294 21 S C -0.980 173.724 174.600 0.173 0.000 1.094 21 S CA -0.732 57.548 58.200 0.134 0.000 0.931 21 S CB 1.665 64.879 63.200 0.023 0.000 1.093 21 S HN 1.002 nan 8.310 nan 0.000 0.488 22 c N 2.260 120.897 118.600 0.062 0.000 2.522 22 c HA 0.777 5.242 4.570 -0.174 0.000 0.344 22 c C -0.984 173.082 174.090 -0.041 0.000 1.104 22 c CA -0.464 55.882 56.329 0.028 0.000 1.317 22 c CB 0.232 42.703 42.510 -0.065 0.000 1.896 22 c HN 1.045 nan 8.230 nan 0.000 0.443 23 K N 4.016 124.395 120.400 -0.034 0.000 2.240 23 K HA 0.692 4.908 4.320 -0.174 0.000 0.271 23 K C 0.166 176.772 176.600 0.009 0.000 1.018 23 K CA -0.000 56.241 56.287 -0.076 0.000 0.874 23 K CB 1.139 33.595 32.500 -0.074 0.000 1.098 23 K HN 0.924 nan 8.250 nan 0.000 0.458 24 G N 2.087 110.902 108.800 0.025 0.000 2.367 24 G HA2 0.528 4.383 3.960 -0.174 0.000 0.314 24 G HA3 0.528 4.383 3.960 -0.174 0.000 0.314 24 G C -1.015 173.894 174.900 0.015 0.000 1.130 24 G CA -0.459 44.758 45.100 0.195 0.000 0.864 24 G HN 0.781 nan 8.290 nan 0.000 0.486 25 S N -0.468 115.296 115.700 0.106 0.000 2.607 25 S HA 0.708 5.074 4.470 -0.174 0.000 0.273 25 S C 0.495 175.187 174.600 0.152 0.000 1.148 25 S CA 0.141 58.357 58.200 0.027 0.000 0.833 25 S CB 1.582 64.797 63.200 0.024 0.000 1.130 25 S HN 2.415 nan 8.310 nan 0.000 0.470 26 G N 0.165 109.019 108.800 0.090 0.000 2.136 26 G HA2 -0.096 3.759 3.960 -0.174 0.000 0.242 26 G HA3 -0.096 3.759 3.960 -0.174 0.000 0.242 26 G C -0.294 174.747 174.900 0.235 0.000 0.989 26 G CA 0.992 46.175 45.100 0.138 0.000 0.682 26 G HN 2.171 nan 8.290 nan 0.000 0.522 27 Y N -2.939 117.382 120.300 0.034 0.000 2.779 27 Y HA 0.724 5.169 4.550 -0.175 0.000 0.340 27 Y C -0.211 175.765 175.900 0.128 0.000 1.252 27 Y CA -0.770 57.358 58.100 0.046 0.000 1.072 27 Y CB 0.580 38.999 38.460 -0.068 0.000 1.343 27 Y HN 0.568 nan 8.280 nan 0.000 0.450 28 S N 2.158 117.975 115.700 0.196 0.000 2.416 28 S HA 0.136 4.501 4.470 -0.174 0.000 0.302 28 S C 0.590 175.271 174.600 0.134 0.000 1.120 28 S CA -0.512 57.766 58.200 0.130 0.000 1.067 28 S CB -0.730 62.594 63.200 0.207 0.000 1.057 28 S HN 0.658 nan 8.310 nan 0.000 0.518 29 F N 4.940 124.727 119.950 -0.271 0.000 2.091 29 F HA -0.175 4.247 4.527 -0.175 0.000 0.299 29 F C 2.645 178.539 175.800 0.157 0.000 1.103 29 F CA 2.475 60.364 58.000 -0.184 0.000 1.228 29 F CB -0.787 38.102 39.000 -0.186 0.000 0.984 29 F HN 0.694 nan 8.300 nan 0.000 0.477 30 T N -2.259 112.388 114.554 0.156 0.000 3.072 30 T HA -0.105 4.140 4.350 -0.174 0.000 0.266 30 T C 1.549 176.281 174.700 0.053 0.000 1.127 30 T CA 1.274 63.425 62.100 0.084 0.000 1.107 30 T CB -0.588 68.364 68.868 0.140 0.000 0.910 30 T HN 0.207 nan 8.240 nan 0.000 0.513 31 N N 0.378 119.125 118.700 0.078 0.000 2.463 31 N HA 0.169 4.805 4.740 -0.174 0.000 0.181 31 N C -0.956 174.309 175.510 -0.409 0.000 1.078 31 N CA 0.341 53.306 53.050 -0.142 0.000 0.902 31 N CB 0.018 38.382 38.487 -0.205 0.000 0.970 31 N HN 0.572 nan 8.380 nan 0.000 0.451 32 Y N -1.357 118.977 120.300 0.056 0.000 2.442 32 Y HA 0.326 4.772 4.550 -0.174 0.000 0.344 32 Y C -0.350 175.628 175.900 0.130 0.000 0.976 32 Y CA -1.422 56.688 58.100 0.018 0.000 1.040 32 Y CB 0.678 39.134 38.460 -0.006 0.000 1.228 32 Y HN -0.122 nan 8.280 nan 0.000 0.451 33 W N 2.104 123.427 121.300 0.039 0.000 2.150 33 W HA 0.483 5.038 4.660 -0.175 0.000 0.341 33 W C -0.599 175.947 176.519 0.045 0.000 1.276 33 W CA -1.126 56.244 57.345 0.041 0.000 1.238 33 W CB 0.205 29.649 29.460 -0.026 0.000 1.128 33 W HN 0.082 nan 8.180 nan 0.000 0.581 34 V N 2.374 122.467 119.914 0.299 0.000 2.487 34 V HA 0.733 4.748 4.120 -0.174 0.000 0.298 34 V C 0.493 176.701 176.094 0.190 0.000 1.028 34 V CA -0.948 61.435 62.300 0.138 0.000 0.860 34 V CB 1.074 32.921 31.823 0.040 0.000 0.991 34 V HN 0.628 nan 8.190 nan 0.000 0.427 35 G N 2.632 111.501 108.800 0.115 0.000 2.471 35 G HA2 0.648 4.503 3.960 -0.174 0.000 0.332 35 G HA3 0.648 4.503 3.960 -0.174 0.000 0.332 35 G C -1.864 172.807 174.900 -0.381 0.000 1.176 35 G CA -0.542 44.646 45.100 0.146 0.000 0.949 35 G HN 0.579 nan 8.290 nan 0.000 0.488 36 W N -0.113 120.919 121.300 -0.446 0.000 2.736 36 W HA 0.590 5.145 4.660 -0.175 0.000 0.335 36 W C -0.701 175.556 176.519 -0.436 0.000 1.059 36 W CA -0.606 56.535 57.345 -0.340 0.000 1.226 36 W CB 2.652 31.953 29.460 -0.266 0.000 1.416 36 W HN 0.316 nan 8.180 nan 0.000 0.505 37 V N 3.200 123.175 119.914 0.102 0.000 2.709 37 V HA 0.508 4.523 4.120 -0.174 0.000 0.308 37 V C -0.426 175.778 176.094 0.184 0.000 1.062 37 V CA -1.337 61.034 62.300 0.117 0.000 0.901 37 V CB 1.845 33.824 31.823 0.260 0.000 1.003 37 V HN 0.523 nan 8.190 nan 0.000 0.425 38 R N 2.919 123.447 120.500 0.047 0.000 2.474 38 R HA 0.635 4.871 4.340 -0.174 0.000 0.295 38 R C -0.693 175.599 176.300 -0.012 0.000 0.980 38 R CA -0.508 55.521 56.100 -0.119 0.000 0.934 38 R CB 1.395 31.642 30.300 -0.089 0.000 1.101 38 R HN 0.801 nan 8.270 nan 0.000 0.469 39 Q N 5.103 124.834 119.800 -0.115 0.000 2.397 39 Q HA 0.245 4.480 4.340 -0.174 0.000 0.260 39 Q C -0.972 174.993 176.000 -0.057 0.000 1.002 39 Q CA -0.408 55.396 55.803 0.002 0.000 0.716 39 Q CB 1.330 30.141 28.738 0.121 0.000 1.258 39 Q HN 0.612 nan 8.270 nan 0.000 0.477 40 M N 3.487 123.080 119.600 -0.012 0.000 2.226 40 M HA 0.288 4.663 4.480 -0.174 0.000 0.324 40 M C -2.026 174.290 176.300 0.027 0.000 1.112 40 M CA -1.518 53.784 55.300 0.003 0.000 1.176 40 M CB 0.308 32.932 32.600 0.039 0.000 1.430 40 M HN 0.413 nan 8.290 nan 0.000 0.462 41 P HA 0.024 nan 4.420 nan 0.000 0.262 41 P C 0.516 177.849 177.300 0.055 0.000 1.199 41 P CA 0.896 64.028 63.100 0.053 0.000 0.763 41 P CB 0.204 31.949 31.700 0.075 0.000 0.790 42 G N 1.604 110.436 108.800 0.053 0.000 2.168 42 G HA2 -0.232 3.623 3.960 -0.174 0.000 0.263 42 G HA3 -0.232 3.623 3.960 -0.174 0.000 0.263 42 G C 0.285 175.214 174.900 0.048 0.000 0.977 42 G CA 0.169 45.299 45.100 0.050 0.000 0.659 42 G HN 0.476 nan 8.290 nan 0.000 0.533 43 K N -0.153 120.277 120.400 0.050 0.000 2.312 43 K HA 0.762 4.978 4.320 -0.174 0.000 0.236 43 K C 0.966 177.601 176.600 0.059 0.000 1.079 43 K CA -0.057 56.262 56.287 0.054 0.000 0.900 43 K CB 0.575 33.110 32.500 0.059 0.000 1.297 43 K HN 0.330 nan 8.250 nan 0.000 0.498 44 G N -0.053 108.788 108.800 0.068 0.000 2.532 44 G HA2 0.497 4.352 3.960 -0.174 0.000 0.291 44 G HA3 0.497 4.352 3.960 -0.174 0.000 0.291 44 G C -0.452 174.508 174.900 0.100 0.000 1.349 44 G CA -0.783 44.361 45.100 0.073 0.000 1.038 44 G HN 0.277 nan 8.290 nan 0.000 0.518 45 L N 0.116 121.407 121.223 0.112 0.000 2.380 45 L HA 0.352 4.587 4.340 -0.174 0.000 0.273 45 L C -0.022 176.970 176.870 0.204 0.000 1.138 45 L CA 0.028 54.965 54.840 0.161 0.000 0.832 45 L CB 0.842 42.998 42.059 0.162 0.000 1.124 45 L HN 0.487 nan 8.230 nan 0.000 0.454 46 E N 2.752 123.090 120.200 0.230 0.000 2.224 46 E HA 0.151 4.396 4.350 -0.174 0.000 0.265 46 E C -1.310 175.463 176.600 0.290 0.000 0.878 46 E CA -0.610 55.965 56.400 0.291 0.000 0.759 46 E CB 2.050 31.952 29.700 0.337 0.000 1.164 46 E HN 0.511 nan 8.360 nan 0.000 0.414 47 W N 6.048 127.447 121.300 0.165 0.000 2.308 47 W HA 0.053 4.609 4.660 -0.174 0.000 0.324 47 W C -0.162 176.387 176.519 0.050 0.000 1.387 47 W CA 0.147 57.562 57.345 0.115 0.000 1.250 47 W CB 0.622 30.198 29.460 0.193 0.000 1.257 47 W HN 0.735 nan 8.180 nan 0.000 0.554 48 M N 4.547 123.584 119.600 -0.939 0.000 2.691 48 M HA 0.259 4.634 4.480 -0.174 0.000 0.261 48 M C 0.916 176.720 176.300 -0.827 0.000 1.227 48 M CA 1.276 55.951 55.300 -1.042 0.000 1.197 48 M CB 0.345 32.364 32.600 -0.969 0.000 1.294 48 M HN 0.531 nan 8.290 nan 0.000 0.508 49 G N 0.419 108.418 108.800 -1.336 0.000 2.341 49 G HA2 0.358 4.214 3.960 -0.174 0.000 0.293 49 G HA3 0.358 4.214 3.960 -0.174 0.000 0.293 49 G C -2.041 172.596 174.900 -0.438 0.000 1.298 49 G CA -0.914 43.760 45.100 -0.711 0.000 0.868 49 G HN 0.315 nan 8.290 nan 0.000 0.540 50 F N -1.234 118.619 119.950 -0.163 0.000 2.662 50 F HA 0.910 5.332 4.527 -0.175 0.000 0.312 50 F C -0.433 175.283 175.800 -0.140 0.000 1.113 50 F CA -1.097 56.923 58.000 0.033 0.000 0.951 50 F CB 1.509 40.755 39.000 0.411 0.000 1.344 50 F HN 0.787 nan 8.300 nan 0.000 0.462 51 I N 0.013 120.701 120.570 0.197 0.000 4.300 51 I HA 0.650 4.716 4.170 -0.174 0.000 0.225 51 I C -2.421 173.757 176.117 0.100 0.000 0.969 51 I CA -2.001 59.304 61.300 0.008 0.000 1.550 51 I CB 2.636 40.660 38.000 0.039 0.000 1.257 51 I HN 0.539 nan 8.210 nan 0.000 0.395 52 P HA 0.155 nan 4.420 nan 0.000 0.507 52 P C 0.515 177.891 177.300 0.128 0.000 1.183 52 P CA 0.335 63.498 63.100 0.104 0.000 2.191 52 P CB 0.647 32.324 31.700 -0.039 0.000 1.307 53 S N 0.443 116.212 115.700 0.116 0.000 2.453 53 S HA -0.081 4.284 4.470 -0.174 0.000 0.231 53 S C 1.052 175.710 174.600 0.097 0.000 1.005 53 S CA 1.515 59.780 58.200 0.109 0.000 0.949 53 S CB -0.916 62.345 63.200 0.102 0.000 0.774 53 S HN 0.121 nan 8.310 nan 0.000 0.510 54 D N -1.668 118.790 120.400 0.097 0.000 2.530 54 D HA 0.272 4.808 4.640 -0.174 0.000 0.253 54 D C 0.389 176.745 176.300 0.093 0.000 1.338 54 D CA 0.389 54.441 54.000 0.087 0.000 0.806 54 D CB -0.277 40.569 40.800 0.077 0.000 1.160 54 D HN 0.163 nan 8.370 nan 0.000 0.514 55 S N -1.176 114.579 115.700 0.091 0.000 3.084 55 S HA -0.280 4.086 4.470 -0.174 0.000 0.277 55 S C 0.065 174.682 174.600 0.029 0.000 1.295 55 S CA 0.376 58.617 58.200 0.068 0.000 1.170 55 S CB -2.590 60.649 63.200 0.064 0.000 1.412 55 S HN 0.678 nan 8.310 nan 0.000 0.669 56 Y N 3.659 123.907 120.300 -0.086 0.000 2.620 56 Y HA 0.356 4.802 4.550 -0.174 0.000 0.330 56 Y C 0.733 176.467 175.900 -0.277 0.000 1.186 56 Y CA 1.088 59.096 58.100 -0.153 0.000 1.467 56 Y CB 0.526 38.892 38.460 -0.157 0.000 1.262 56 Y HN 0.335 nan 8.280 nan 0.000 0.550 57 T N 4.154 118.104 114.554 -1.006 0.000 2.924 57 T HA 0.445 4.690 4.350 -0.174 0.000 0.291 57 T C -1.060 172.781 174.700 -1.433 0.000 1.045 57 T CA -1.165 60.290 62.100 -1.075 0.000 1.015 57 T CB 1.809 70.268 68.868 -0.682 0.000 1.103 57 T HN 0.733 nan 8.240 nan 0.000 0.496 58 N N 0.751 118.592 118.700 -1.430 0.000 2.369 58 N HA 0.329 4.965 4.740 -0.174 0.000 0.287 58 N C -2.048 173.018 175.510 -0.740 0.000 1.067 58 N CA -0.427 52.045 53.050 -0.963 0.000 0.888 58 N CB 2.049 39.968 38.487 -0.946 0.000 1.616 58 N HN 0.702 nan 8.380 nan 0.000 0.482 59 Y N 0.629 120.846 120.300 -0.139 0.000 2.468 59 Y HA 0.616 5.061 4.550 -0.175 0.000 0.342 59 Y C 0.721 176.707 175.900 0.143 0.000 1.021 59 Y CA -0.840 57.247 58.100 -0.022 0.000 1.079 59 Y CB 1.627 40.071 38.460 -0.028 0.000 1.226 59 Y HN 0.525 nan 8.280 nan 0.000 0.460 60 A N 3.570 126.617 122.820 0.378 0.000 2.483 60 A HA 0.216 4.432 4.320 -0.174 0.000 0.238 60 A C -1.714 176.077 177.584 0.345 0.000 1.070 60 A CA -1.014 51.288 52.037 0.442 0.000 0.770 60 A CB -0.111 19.227 19.000 0.563 0.000 1.008 60 A HN 0.667 nan 8.150 nan 0.000 0.497 61 P HA -0.156 nan 4.420 nan 0.000 0.216 61 P C 1.556 178.896 177.300 0.067 0.000 1.154 61 P CA 2.058 65.243 63.100 0.141 0.000 0.865 61 P CB 0.099 31.869 31.700 0.117 0.000 0.789 62 S N -2.085 113.630 115.700 0.024 0.000 2.447 62 S HA -0.055 4.311 4.470 -0.174 0.000 0.233 62 S C 1.219 175.580 174.600 -0.398 0.000 1.006 62 S CA 1.070 59.135 58.200 -0.225 0.000 0.957 62 S CB -0.814 62.159 63.200 -0.378 0.000 0.773 62 S HN 0.155 nan 8.310 nan 0.000 0.507 63 F N 0.623 120.597 119.950 0.041 0.000 2.720 63 F HA 0.329 4.751 4.527 -0.175 0.000 0.301 63 F C 0.903 176.637 175.800 -0.109 0.000 1.103 63 F CA -0.629 57.370 58.000 -0.001 0.000 1.291 63 F CB -0.073 38.957 39.000 0.050 0.000 1.086 63 F HN 0.015 nan 8.300 nan 0.000 0.592 64 Q N 1.001 120.826 119.800 0.042 0.000 2.247 64 Q HA 0.338 4.573 4.340 -0.174 0.000 0.288 64 Q C 1.196 177.083 176.000 -0.189 0.000 1.079 64 Q CA 1.202 56.923 55.803 -0.137 0.000 0.932 64 Q CB 0.291 29.015 28.738 -0.023 0.000 1.133 64 Q HN 0.545 nan 8.270 nan 0.000 0.377 65 G N 3.532 112.142 108.800 -0.317 0.000 2.225 65 G HA2 -0.267 3.588 3.960 -0.174 0.000 0.254 65 G HA3 -0.267 3.588 3.960 -0.174 0.000 0.254 65 G C 0.613 175.408 174.900 -0.175 0.000 0.988 65 G CA 0.419 45.387 45.100 -0.221 0.000 0.625 65 G HN 0.597 nan 8.290 nan 0.000 0.527 66 Q N -0.634 119.076 119.800 -0.151 0.000 2.376 66 Q HA 0.537 4.773 4.340 -0.174 0.000 0.206 66 Q C 0.950 176.907 176.000 -0.073 0.000 0.921 66 Q CA 1.050 56.807 55.803 -0.077 0.000 0.911 66 Q CB 0.965 29.692 28.738 -0.019 0.000 1.032 66 Q HN 0.934 nan 8.270 nan 0.000 0.510 67 V N -0.284 119.551 119.914 -0.132 0.000 3.178 67 V HA 0.490 4.505 4.120 -0.174 0.000 0.302 67 V C -1.585 174.400 176.094 -0.181 0.000 1.262 67 V CA -0.497 61.726 62.300 -0.128 0.000 1.030 67 V CB 2.615 34.397 31.823 -0.068 0.000 1.074 67 V HN 0.047 nan 8.190 nan 0.000 0.438 68 T N 5.586 120.066 114.554 -0.123 0.000 2.812 68 T HA 0.626 4.872 4.350 -0.174 0.000 0.282 68 T C -0.556 174.130 174.700 -0.024 0.000 0.990 68 T CA -0.095 61.983 62.100 -0.037 0.000 0.960 68 T CB 1.042 69.869 68.868 -0.068 0.000 0.948 68 T HN 0.501 nan 8.240 nan 0.000 0.438 69 I N 3.422 124.048 120.570 0.094 0.000 2.353 69 I HA 0.535 4.601 4.170 -0.174 0.000 0.293 69 I C 0.585 176.728 176.117 0.045 0.000 0.992 69 I CA -0.286 60.992 61.300 -0.036 0.000 1.268 69 I CB 1.378 39.314 38.000 -0.106 0.000 1.387 69 I HN 0.723 nan 8.210 nan 0.000 0.478 70 S N 4.518 120.296 115.700 0.131 0.000 2.720 70 S HA 0.963 5.328 4.470 -0.174 0.000 0.287 70 S C -0.953 173.856 174.600 0.349 0.000 1.168 70 S CA -0.823 57.489 58.200 0.187 0.000 0.832 70 S CB 2.342 65.616 63.200 0.124 0.000 1.166 70 S HN 0.808 nan 8.310 nan 0.000 0.493 71 A N 0.303 123.326 122.820 0.339 0.000 2.547 71 A HA 0.698 4.913 4.320 -0.174 0.000 0.297 71 A C -1.951 175.844 177.584 0.353 0.000 1.056 71 A CA -0.484 51.794 52.037 0.403 0.000 0.688 71 A CB 1.751 20.992 19.000 0.402 0.000 1.282 71 A HN 0.766 nan 8.150 nan 0.000 0.400 72 D N 1.809 122.411 120.400 0.337 0.000 2.462 72 D HA 0.203 4.738 4.640 -0.174 0.000 0.249 72 D C 1.040 177.392 176.300 0.087 0.000 1.117 72 D CA -0.364 53.764 54.000 0.215 0.000 0.900 72 D CB 1.038 41.988 40.800 0.250 0.000 1.039 72 D HN 0.610 nan 8.370 nan 0.000 0.516 73 K N 0.970 121.472 120.400 0.171 0.000 2.283 73 K HA -0.132 4.083 4.320 -0.174 0.000 0.202 73 K C 1.372 177.994 176.600 0.036 0.000 1.048 73 K CA 1.182 57.586 56.287 0.194 0.000 0.948 73 K CB -0.066 32.626 32.500 0.320 0.000 0.742 73 K HN 0.196 nan 8.250 nan 0.000 0.458 74 S N 1.866 117.584 115.700 0.029 0.000 2.419 74 S HA -0.112 4.253 4.470 -0.174 0.000 0.233 74 S C 1.811 176.379 174.600 -0.053 0.000 1.016 74 S CA 0.979 59.179 58.200 0.002 0.000 0.974 74 S CB -0.747 62.465 63.200 0.018 0.000 0.786 74 S HN 0.619 nan 8.310 nan 0.000 0.492 75 I N -2.776 117.731 120.570 -0.105 0.000 3.936 75 I HA 0.452 4.517 4.170 -0.174 0.000 0.330 75 I C -0.040 175.870 176.117 -0.345 0.000 1.509 75 I CA -0.582 60.626 61.300 -0.155 0.000 1.126 75 I CB -0.164 37.786 38.000 -0.082 0.000 1.115 75 I HN 0.017 nan 8.210 nan 0.000 0.424 76 S N 1.077 116.425 115.700 -0.587 0.000 3.559 76 S HA -0.158 4.208 4.470 -0.174 0.000 0.369 76 S C 0.281 174.025 174.600 -1.428 0.000 0.987 76 S CA 1.191 58.559 58.200 -1.387 0.000 1.187 76 S CB -1.850 60.922 63.200 -0.713 0.000 0.914 76 S HN 0.770 nan 8.310 nan 0.000 0.480 77 T N 1.282 115.244 114.554 -0.986 0.000 2.861 77 T HA 0.734 4.979 4.350 -0.174 0.000 0.287 77 T C 0.047 174.555 174.700 -0.321 0.000 1.003 77 T CA 0.069 61.832 62.100 -0.562 0.000 0.977 77 T CB 1.913 70.506 68.868 -0.459 0.000 0.996 77 T HN 0.555 nan 8.240 nan 0.000 0.448 78 A N 2.718 125.458 122.820 -0.133 0.000 2.337 78 A HA 0.905 5.121 4.320 -0.174 0.000 0.331 78 A C -1.617 175.940 177.584 -0.044 0.000 1.137 78 A CA -0.656 51.462 52.037 0.136 0.000 0.807 78 A CB 0.827 20.073 19.000 0.410 0.000 1.250 78 A HN 0.819 nan 8.150 nan 0.000 0.468 79 Y N -0.429 120.092 120.300 0.369 0.000 2.553 79 Y HA 0.638 5.083 4.550 -0.175 0.000 0.347 79 Y C -0.620 175.109 175.900 -0.285 0.000 1.019 79 Y CA -0.826 57.341 58.100 0.111 0.000 1.032 79 Y CB 2.243 40.712 38.460 0.015 0.000 1.284 79 Y HN 0.611 nan 8.280 nan 0.000 0.466 80 L N 2.664 123.588 121.223 -0.499 0.000 2.385 80 L HA 0.601 4.837 4.340 -0.174 0.000 0.273 80 L C -1.162 175.453 176.870 -0.425 0.000 0.990 80 L CA -0.452 53.900 54.840 -0.812 0.000 0.821 80 L CB 2.000 43.122 42.059 -1.562 0.000 1.279 80 L HN 0.773 nan 8.230 nan 0.000 0.412 81 Q N 4.773 124.385 119.800 -0.314 0.000 2.305 81 Q HA 0.809 5.044 4.340 -0.174 0.000 0.271 81 Q C -2.252 173.634 176.000 -0.189 0.000 1.046 81 Q CA -0.559 55.115 55.803 -0.214 0.000 0.798 81 Q CB 1.823 30.468 28.738 -0.154 0.000 1.286 81 Q HN 0.764 nan 8.270 nan 0.000 0.435 82 L N 2.297 123.507 121.223 -0.022 0.000 2.518 82 L HA 0.631 4.866 4.340 -0.174 0.000 0.257 82 L C -1.146 175.727 176.870 0.006 0.000 0.980 82 L CA -0.858 53.978 54.840 -0.007 0.000 0.837 82 L CB 2.798 44.857 42.059 0.001 0.000 1.410 82 L HN 0.607 nan 8.230 nan 0.000 0.410 83 K N 0.067 120.479 120.400 0.021 0.000 2.340 83 K HA 0.626 4.842 4.320 -0.174 0.000 0.244 83 K C 0.471 177.097 176.600 0.044 0.000 0.973 83 K CA -0.457 55.844 56.287 0.023 0.000 0.828 83 K CB 2.221 34.731 32.500 0.017 0.000 1.226 83 K HN 0.659 nan 8.250 nan 0.000 0.437 84 A N 0.826 123.669 122.820 0.038 0.000 1.986 84 A HA -0.185 4.030 4.320 -0.174 0.000 0.220 84 A C 1.864 179.489 177.584 0.069 0.000 1.171 84 A CA 2.358 54.427 52.037 0.053 0.000 0.640 84 A CB -0.795 18.224 19.000 0.031 0.000 0.811 84 A HN 0.757 nan 8.150 nan 0.000 0.451 85 S N -0.297 115.437 115.700 0.056 0.000 2.507 85 S HA -0.103 4.262 4.470 -0.174 0.000 0.235 85 S C 0.862 175.523 174.600 0.103 0.000 0.988 85 S CA 1.091 59.330 58.200 0.064 0.000 0.944 85 S CB -0.318 62.907 63.200 0.041 0.000 0.762 85 S HN 0.539 nan 8.310 nan 0.000 0.526 86 D N 1.758 122.231 120.400 0.123 0.000 2.349 86 D HA 0.052 4.588 4.640 -0.174 0.000 0.224 86 D C -0.033 176.416 176.300 0.249 0.000 1.029 86 D CA 0.427 54.548 54.000 0.201 0.000 0.879 86 D CB -0.240 40.654 40.800 0.156 0.000 0.906 86 D HN 0.336 nan 8.370 nan 0.000 0.528 87 T N 1.524 116.181 114.554 0.172 0.000 2.829 87 T HA 0.386 4.632 4.350 -0.174 0.000 0.293 87 T C 0.250 175.020 174.700 0.117 0.000 0.970 87 T CA 0.128 62.326 62.100 0.164 0.000 1.168 87 T CB 0.683 69.636 68.868 0.141 0.000 0.911 87 T HN 0.166 nan 8.240 nan 0.000 0.535 88 A N 3.902 126.778 122.820 0.093 0.000 2.522 88 A HA 0.632 4.847 4.320 -0.174 0.000 0.291 88 A C -1.174 176.309 177.584 -0.169 0.000 1.039 88 A CA -1.003 50.965 52.037 -0.116 0.000 0.643 88 A CB 0.890 19.661 19.000 -0.381 0.000 1.310 88 A HN 0.674 nan 8.150 nan 0.000 0.436 89 M N 0.808 120.249 119.600 -0.264 0.000 2.233 89 M HA 0.693 5.068 4.480 -0.174 0.000 0.355 89 M C -1.788 174.199 176.300 -0.521 0.000 1.191 89 M CA 0.059 55.186 55.300 -0.287 0.000 1.101 89 M CB 0.132 32.571 32.600 -0.269 0.000 1.592 89 M HN 0.482 nan 8.290 nan 0.000 0.461 90 Y N 4.450 124.643 120.300 -0.178 0.000 2.341 90 Y HA 0.525 4.970 4.550 -0.175 0.000 0.338 90 Y C -1.348 174.492 175.900 -0.100 0.000 0.965 90 Y CA -0.299 57.785 58.100 -0.027 0.000 1.108 90 Y CB 1.138 39.660 38.460 0.102 0.000 1.180 90 Y HN 0.557 nan 8.280 nan 0.000 0.458 91 Y N 1.851 122.357 120.300 0.343 0.000 2.409 91 Y HA 0.545 4.990 4.550 -0.174 0.000 0.339 91 Y C 0.223 176.091 175.900 -0.054 0.000 1.033 91 Y CA -1.427 56.806 58.100 0.223 0.000 1.094 91 Y CB 1.325 40.008 38.460 0.372 0.000 1.210 91 Y HN 0.728 nan 8.280 nan 0.000 0.456 92 c N 0.800 119.245 118.600 -0.258 0.000 2.365 92 c HA 1.017 5.482 4.570 -0.174 0.000 0.349 92 c C -0.089 173.699 174.090 -0.503 0.000 1.191 92 c CA -0.762 55.046 56.329 -0.868 0.000 2.114 92 c CB 0.284 41.994 42.510 -1.333 0.000 2.367 92 c HN 1.023 nan 8.230 nan 0.000 0.530 93 A N 2.487 124.943 122.820 -0.608 0.000 2.520 93 A HA 0.778 4.994 4.320 -0.174 0.000 0.298 93 A C -0.611 176.786 177.584 -0.312 0.000 1.051 93 A CA -0.635 51.024 52.037 -0.630 0.000 0.690 93 A CB 1.046 19.229 19.000 -1.361 0.000 1.281 93 A HN 1.062 nan 8.150 nan 0.000 0.402 94 R N 1.379 121.731 120.500 -0.247 0.000 2.390 94 R HA 0.334 4.569 4.340 -0.174 0.000 0.291 94 R C -0.717 175.541 176.300 -0.069 0.000 1.070 94 R CA -0.067 55.940 56.100 -0.155 0.000 1.014 94 R CB 0.532 30.627 30.300 -0.342 0.000 1.007 94 R HN 0.781 nan 8.270 nan 0.000 0.466 95 E N 4.044 124.257 120.200 0.022 0.000 2.174 95 E HA 0.169 4.414 4.350 -0.174 0.000 0.282 95 E C -1.083 175.474 176.600 -0.072 0.000 0.992 95 E CA -0.720 55.647 56.400 -0.055 0.000 0.803 95 E CB 1.610 31.290 29.700 -0.035 0.000 1.090 95 E HN 0.214 nan 8.360 nan 0.000 0.396 96 L N 4.108 125.249 121.223 -0.137 0.000 2.343 96 L HA 0.272 4.507 4.340 -0.174 0.000 0.278 96 L C -1.476 175.318 176.870 -0.127 0.000 0.996 96 L CA -0.790 54.013 54.840 -0.062 0.000 0.831 96 L CB 0.878 42.893 42.059 -0.073 0.000 1.232 96 L HN 0.495 nan 8.230 nan 0.000 0.413 97 Y N 5.565 125.707 120.300 -0.263 0.000 2.531 97 Y HA 0.430 4.876 4.550 -0.174 0.000 0.347 97 Y C -0.223 175.556 175.900 -0.201 0.000 1.024 97 Y CA 0.190 58.117 58.100 -0.289 0.000 1.306 97 Y CB 0.276 38.527 38.460 -0.348 0.000 1.149 97 Y HN 0.701 nan 8.280 nan 0.000 0.527 98 Q N 4.017 123.526 119.800 -0.486 0.000 2.377 98 Q HA 0.562 4.797 4.340 -0.174 0.000 0.279 98 Q C 0.441 176.177 176.000 -0.441 0.000 1.049 98 Q CA -0.678 54.895 55.803 -0.384 0.000 0.825 98 Q CB 1.934 30.544 28.738 -0.212 0.000 1.401 98 Q HN 0.778 nan 8.270 nan 0.000 0.404 99 G N 1.395 109.989 108.800 -0.344 0.000 3.781 99 G HA2 -0.376 3.479 3.960 -0.174 0.000 0.224 99 G HA3 -0.376 3.479 3.960 -0.174 0.000 0.224 99 G C -0.157 174.520 174.900 -0.372 0.000 1.335 99 G CA 0.762 45.694 45.100 -0.282 0.000 1.052 99 G HN 0.600 nan 8.290 nan 0.000 0.598 100 F N 3.435 123.339 119.950 -0.076 0.000 2.556 100 F HA 0.342 4.765 4.527 -0.174 0.000 0.344 100 F C 1.579 177.352 175.800 -0.044 0.000 1.255 100 F CA -0.271 57.618 58.000 -0.184 0.000 1.091 100 F CB 0.410 39.203 39.000 -0.344 0.000 1.325 100 F HN 0.357 nan 8.300 nan 0.000 0.627 101 D N -0.649 119.753 120.400 0.003 0.000 2.333 101 D HA -0.017 4.519 4.640 -0.174 0.000 0.208 101 D C 0.359 176.692 176.300 0.056 0.000 0.984 101 D CA 0.385 54.398 54.000 0.023 0.000 0.873 101 D CB 0.472 41.224 40.800 -0.079 0.000 0.935 101 D HN 0.309 nan 8.370 nan 0.000 0.521 102 S N -0.920 114.774 115.700 -0.009 0.000 2.572 102 S HA 0.506 4.872 4.470 -0.174 0.000 0.274 102 S C -2.153 172.445 174.600 -0.003 0.000 1.150 102 S CA -0.826 57.395 58.200 0.036 0.000 0.944 102 S CB 0.581 63.713 63.200 -0.113 0.000 1.071 102 S HN 0.164 nan 8.310 nan 0.000 0.479 103 W N 2.125 123.396 121.300 -0.048 0.000 2.761 103 W HA 0.676 5.232 4.660 -0.174 0.000 0.340 103 W C 0.787 177.305 176.519 -0.001 0.000 1.072 103 W CA -0.491 56.827 57.345 -0.044 0.000 1.215 103 W CB 1.049 30.447 29.460 -0.104 0.000 1.420 103 W HN 0.853 nan 8.180 nan 0.000 0.519 104 G N 1.307 110.251 108.800 0.240 0.000 2.684 104 G HA2 0.167 4.022 3.960 -0.174 0.000 0.255 104 G HA3 0.167 4.022 3.960 -0.174 0.000 0.255 104 G C 0.633 175.726 174.900 0.321 0.000 1.219 104 G CA -0.360 44.863 45.100 0.206 0.000 0.901 104 G HN 0.549 nan 8.290 nan 0.000 0.548 105 Q N -0.164 119.775 119.800 0.233 0.000 2.444 105 Q HA 0.252 4.488 4.340 -0.174 0.000 0.206 105 Q C 0.779 176.935 176.000 0.261 0.000 0.948 105 Q CA 0.839 56.782 55.803 0.234 0.000 0.946 105 Q CB -0.251 28.567 28.738 0.134 0.000 1.027 105 Q HN 1.790 nan 8.270 nan 0.000 0.513 106 G N 0.486 109.407 108.800 0.202 0.000 2.721 106 G HA2 -0.154 3.702 3.960 -0.174 0.000 0.686 106 G HA3 -0.154 3.702 3.960 -0.174 0.000 0.686 106 G C -0.912 173.959 174.900 -0.049 0.000 1.236 106 G CA -0.236 44.755 45.100 -0.181 0.000 0.786 106 G HN 0.186 nan 8.290 nan 0.000 0.616 107 T N 2.270 116.808 114.554 -0.027 0.000 2.815 107 T HA 0.501 4.747 4.350 -0.174 0.000 0.289 107 T C 0.134 174.874 174.700 0.066 0.000 1.000 107 T CA -0.441 61.696 62.100 0.060 0.000 0.958 107 T CB 1.497 70.447 68.868 0.137 0.000 0.944 107 T HN 0.863 nan 8.240 nan 0.000 0.442 108 L N 5.653 126.899 121.223 0.037 0.000 2.313 108 L HA 0.490 4.726 4.340 -0.174 0.000 0.282 108 L C -0.702 176.226 176.870 0.097 0.000 1.092 108 L CA 0.074 54.943 54.840 0.048 0.000 0.831 108 L CB 0.466 42.533 42.059 0.014 0.000 1.159 108 L HN 0.409 nan 8.230 nan 0.000 0.442 109 V N 4.485 124.499 119.914 0.167 0.000 2.378 109 V HA 0.454 4.469 4.120 -0.174 0.000 0.288 109 V C 0.024 176.212 176.094 0.156 0.000 1.016 109 V CA -0.518 61.882 62.300 0.166 0.000 0.840 109 V CB 1.556 33.512 31.823 0.221 0.000 0.994 109 V HN 0.816 nan 8.190 nan 0.000 0.431 110 T N 4.748 119.376 114.554 0.124 0.000 2.770 110 T HA 0.592 4.838 4.350 -0.174 0.000 0.283 110 T C -0.367 174.440 174.700 0.178 0.000 0.988 110 T CA -0.372 61.820 62.100 0.153 0.000 0.957 110 T CB 1.516 70.461 68.868 0.129 0.000 0.930 110 T HN 0.337 nan 8.240 nan 0.000 0.443 111 V N 3.019 123.041 119.914 0.180 0.000 2.444 111 V HA 0.811 4.826 4.120 -0.174 0.000 0.294 111 V C -0.114 176.071 176.094 0.152 0.000 1.022 111 V CA -0.556 61.834 62.300 0.149 0.000 0.850 111 V CB 1.523 33.408 31.823 0.104 0.000 0.992 111 V HN 0.913 nan 8.190 nan 0.000 0.426 112 S N 2.403 118.186 115.700 0.139 0.000 2.547 112 S HA 0.368 4.734 4.470 -0.174 0.000 0.270 112 S C 0.796 175.356 174.600 -0.066 0.000 1.150 112 S CA 0.161 58.383 58.200 0.037 0.000 0.850 112 S CB 2.152 65.384 63.200 0.054 0.000 1.118 112 S HN 1.006 nan 8.310 nan 0.000 0.461 113 S N 2.274 117.901 115.700 -0.122 0.000 2.561 113 S HA 0.343 4.708 4.470 -0.174 0.000 0.225 113 S C 0.958 175.420 174.600 -0.230 0.000 0.977 113 S CA 0.313 58.435 58.200 -0.130 0.000 0.926 113 S CB -0.469 62.673 63.200 -0.098 0.000 0.769 113 S HN 1.191 nan 8.310 nan 0.000 0.533 114 A N 1.549 124.098 122.820 -0.452 0.000 2.466 114 A HA 0.566 4.781 4.320 -0.174 0.000 0.238 114 A C 0.431 177.681 177.584 -0.556 0.000 1.074 114 A CA -0.272 51.360 52.037 -0.674 0.000 0.774 114 A CB 0.161 18.392 19.000 -1.282 0.000 1.015 114 A HN 0.403 nan 8.150 nan 0.000 0.498 115 S N -0.074 115.462 115.700 -0.274 0.000 2.593 115 S HA 0.482 4.848 4.470 -0.174 0.000 0.297 115 S C 0.142 174.868 174.600 0.211 0.000 1.112 115 S CA -0.519 57.676 58.200 -0.007 0.000 1.043 115 S CB 1.346 64.553 63.200 0.013 0.000 1.054 115 S HN 0.770 nan 8.310 nan 0.000 0.516 116 T N 3.214 117.968 114.554 0.333 0.000 2.866 116 T HA 0.107 4.353 4.350 -0.174 0.000 0.293 116 T C 0.004 174.878 174.700 0.290 0.000 1.005 116 T CA 0.664 62.995 62.100 0.386 0.000 1.162 116 T CB -0.254 68.761 68.868 0.245 0.000 0.968 116 T HN 0.474 nan 8.240 nan 0.000 0.530 117 K N 1.851 122.460 120.400 0.348 0.000 2.550 117 K HA 0.513 4.729 4.320 -0.174 0.000 0.252 117 K C 0.014 176.733 176.600 0.198 0.000 0.943 117 K CA -0.719 55.707 56.287 0.231 0.000 0.806 117 K CB 1.593 34.198 32.500 0.174 0.000 1.289 117 K HN 0.718 nan 8.250 nan 0.000 0.435 118 G N 3.555 112.440 108.800 0.142 0.000 2.503 118 G HA2 0.357 4.213 3.960 -0.174 0.000 0.257 118 G HA3 0.357 4.213 3.960 -0.174 0.000 0.257 118 G C -2.418 172.462 174.900 -0.032 0.000 1.214 118 G CA -1.022 44.102 45.100 0.040 0.000 0.839 118 G HN 0.423 nan 8.290 nan 0.000 0.559 119 P HA 0.224 nan 4.420 nan 0.000 0.277 119 P C -0.321 176.912 177.300 -0.112 0.000 1.240 119 P CA -0.335 62.726 63.100 -0.065 0.000 0.798 119 P CB 1.398 32.985 31.700 -0.189 0.000 0.979 120 S N 0.257 115.870 115.700 -0.145 0.000 2.554 120 S HA 0.420 4.785 4.470 -0.174 0.000 0.278 120 S C -0.106 174.146 174.600 -0.580 0.000 1.242 120 S CA -0.554 57.426 58.200 -0.367 0.000 1.051 120 S CB 0.703 63.670 63.200 -0.387 0.000 0.986 120 S HN 0.213 nan 8.310 nan 0.000 0.502 121 V N 3.935 123.440 119.914 -0.681 0.000 2.487 121 V HA 0.571 4.586 4.120 -0.174 0.000 0.298 121 V C -1.248 174.488 176.094 -0.597 0.000 1.028 121 V CA -0.605 61.382 62.300 -0.522 0.000 0.860 121 V CB 0.940 32.602 31.823 -0.268 0.000 0.991 121 V HN 0.732 nan 8.190 nan 0.000 0.427 122 F N 5.394 125.365 119.950 0.035 0.000 2.546 122 F HA 0.668 5.210 4.527 0.026 0.000 0.320 122 F C -2.263 173.579 175.800 0.071 0.000 1.076 122 F CA -2.923 55.105 58.000 0.045 0.000 0.928 122 F CB 2.063 41.090 39.000 0.044 0.000 1.189 122 F HN 0.265 nan 8.300 nan 0.000 0.465 123 P HA 0.233 nan 4.420 nan 0.000 0.275 123 P C -0.985 176.449 177.300 0.223 0.000 1.228 123 P CA -0.087 63.153 63.100 0.232 0.000 0.786 123 P CB 1.183 33.009 31.700 0.210 0.000 0.927 124 L N 2.401 123.759 121.223 0.225 0.000 2.295 124 L HA 0.676 4.912 4.340 -0.174 0.000 0.281 124 L C 0.268 177.237 176.870 0.166 0.000 1.018 124 L CA -0.461 54.487 54.840 0.180 0.000 0.841 124 L CB 1.188 43.352 42.059 0.175 0.000 1.218 124 L HN 0.425 nan 8.230 nan 0.000 0.424 125 A N 4.994 127.905 122.820 0.152 0.000 2.475 125 A HA 0.923 5.138 4.320 -0.174 0.000 0.301 125 A C -2.647 174.982 177.584 0.074 0.000 1.059 125 A CA -1.215 50.905 52.037 0.137 0.000 0.710 125 A CB 1.474 20.597 19.000 0.205 0.000 1.288 125 A HN 0.424 nan 8.150 nan 0.000 0.408 126 P HA 0.308 nan 4.420 nan 0.000 0.272 126 P C -0.076 177.076 177.300 -0.247 0.000 1.223 126 P CA -0.237 62.821 63.100 -0.070 0.000 0.784 126 P CB 0.296 31.965 31.700 -0.052 0.000 0.923 127 C N 1.269 120.398 119.300 -0.286 0.000 2.641 127 C HA -0.032 4.323 4.460 -0.174 0.000 0.412 127 C C 2.571 177.331 174.990 -0.383 0.000 1.312 127 C CA 0.263 59.000 59.018 -0.467 0.000 1.838 127 C CB -0.999 26.615 27.740 -0.210 0.000 2.682 127 C HN 0.665 nan 8.230 nan 0.000 0.627 128 S N 1.101 116.550 115.700 -0.418 0.000 2.380 128 S HA -0.187 4.179 4.470 -0.174 0.000 0.229 128 S C 1.625 176.150 174.600 -0.125 0.000 1.043 128 S CA 1.625 59.693 58.200 -0.221 0.000 1.038 128 S CB -0.192 62.862 63.200 -0.244 0.000 0.872 128 S HN 0.728 nan 8.310 nan 0.000 0.456 129 R N 0.650 121.084 120.500 -0.110 0.000 2.466 129 R HA 0.185 4.420 4.340 -0.174 0.000 0.279 129 R C 1.424 177.692 176.300 -0.053 0.000 0.976 129 R CA 0.364 56.425 56.100 -0.066 0.000 1.081 129 R CB 0.301 30.568 30.300 -0.054 0.000 1.215 129 R HN 0.417 nan 8.270 nan 0.000 0.546 130 S N -1.443 114.217 115.700 -0.065 0.000 2.556 130 S HA 0.051 4.416 4.470 -0.174 0.000 0.216 130 S C 0.647 175.225 174.600 -0.036 0.000 0.970 130 S CA -0.276 57.894 58.200 -0.051 0.000 0.912 130 S CB 0.485 63.648 63.200 -0.062 0.000 0.790 130 S HN -0.090 nan 8.310 nan 0.000 0.504 131 T N 2.521 117.057 114.554 -0.031 0.000 2.782 131 T HA 0.429 4.674 4.350 -0.174 0.000 0.298 131 T C 0.439 175.132 174.700 -0.011 0.000 0.944 131 T CA -0.374 61.715 62.100 -0.018 0.000 1.001 131 T CB 1.091 69.954 68.868 -0.009 0.000 0.932 131 T HN 0.264 nan 8.240 nan 0.000 0.524 132 S N 2.001 117.694 115.700 -0.011 0.000 2.554 132 S HA 0.095 4.460 4.470 -0.174 0.000 0.227 132 S C 0.911 175.508 174.600 -0.005 0.000 1.050 132 S CA -0.452 57.743 58.200 -0.008 0.000 0.927 132 S CB 0.433 63.628 63.200 -0.009 0.000 0.859 132 S HN 0.880 nan 8.310 nan 0.000 0.494 133 E N 1.546 121.742 120.200 -0.007 0.000 2.322 133 E HA 0.338 4.583 4.350 -0.174 0.000 0.257 133 E C 0.758 177.355 176.600 -0.005 0.000 1.155 133 E CA 0.088 56.484 56.400 -0.006 0.000 0.936 133 E CB 0.615 30.310 29.700 -0.007 0.000 1.130 133 E HN 0.109 nan 8.360 nan 0.000 0.465 134 S N -0.025 115.672 115.700 -0.004 0.000 2.522 134 S HA -0.023 4.343 4.470 -0.174 0.000 0.227 134 S C 0.713 175.309 174.600 -0.007 0.000 0.986 134 S CA 0.464 58.662 58.200 -0.003 0.000 0.929 134 S CB -0.614 62.585 63.200 -0.001 0.000 0.769 134 S HN 0.659 nan 8.310 nan 0.000 0.529 135 T N -0.795 113.751 114.554 -0.014 0.000 2.876 135 T HA 0.843 5.089 4.350 -0.174 0.000 0.289 135 T C -0.646 174.033 174.700 -0.034 0.000 1.014 135 T CA -0.501 61.583 62.100 -0.026 0.000 0.986 135 T CB 1.831 70.681 68.868 -0.029 0.000 1.021 135 T HN 0.430 nan 8.240 nan 0.000 0.458 136 A N 1.411 124.198 122.820 -0.055 0.000 2.423 136 A HA 0.981 5.197 4.320 -0.174 0.000 0.304 136 A C -0.207 177.320 177.584 -0.095 0.000 1.104 136 A CA -0.924 51.077 52.037 -0.060 0.000 0.757 136 A CB 1.313 20.283 19.000 -0.051 0.000 1.313 136 A HN 1.534 nan 8.150 nan 0.000 0.423 137 A N 0.715 123.491 122.820 -0.074 0.000 2.324 137 A HA 0.803 5.019 4.320 -0.174 0.000 0.330 137 A C -0.671 176.859 177.584 -0.090 0.000 1.165 137 A CA -0.365 51.619 52.037 -0.088 0.000 0.813 137 A CB 0.490 19.474 19.000 -0.027 0.000 1.197 137 A HN 0.840 nan 8.150 nan 0.000 0.484 138 L N 0.914 122.047 121.223 -0.149 0.000 2.359 138 L HA 0.906 5.141 4.340 -0.174 0.000 0.256 138 L C 0.462 177.313 176.870 -0.032 0.000 1.026 138 L CA -0.637 54.155 54.840 -0.081 0.000 0.828 138 L CB 2.666 44.627 42.059 -0.164 0.000 1.406 138 L HN 0.990 nan 8.230 nan 0.000 0.413 139 G N -0.529 108.390 108.800 0.197 0.000 2.489 139 G HA2 0.546 4.401 3.960 -0.174 0.000 0.305 139 G HA3 0.546 4.401 3.960 -0.174 0.000 0.305 139 G C -1.867 173.349 174.900 0.527 0.000 1.311 139 G CA -0.245 45.109 45.100 0.422 0.000 0.813 139 G HN 0.907 nan 8.290 nan 0.000 0.480 140 C N -1.129 118.453 119.300 0.470 0.000 2.698 140 C HA 0.846 5.201 4.460 -0.174 0.000 0.309 140 C C -0.798 174.320 174.990 0.213 0.000 1.186 140 C CA -1.115 58.056 59.018 0.255 0.000 1.474 140 C CB 0.657 28.440 27.740 0.072 0.000 2.020 140 C HN 1.038 nan 8.230 nan 0.000 0.474 141 L N 3.522 124.863 121.223 0.196 0.000 2.272 141 L HA 0.736 4.971 4.340 -0.174 0.000 0.289 141 L C -0.476 176.476 176.870 0.137 0.000 1.032 141 L CA -0.193 54.768 54.840 0.202 0.000 0.810 141 L CB 1.378 43.596 42.059 0.265 0.000 1.205 141 L HN 0.729 nan 8.230 nan 0.000 0.422 142 V N 5.999 125.991 119.914 0.130 0.000 2.294 142 V HA 0.454 4.470 4.120 -0.174 0.000 0.272 142 V C 0.061 176.282 176.094 0.212 0.000 1.027 142 V CA -0.599 61.744 62.300 0.072 0.000 0.823 142 V CB 0.821 32.653 31.823 0.015 0.000 1.030 142 V HN 0.742 nan 8.190 nan 0.000 0.457 143 K N 2.744 123.237 120.400 0.155 0.000 2.259 143 K HA 0.474 4.689 4.320 -0.174 0.000 0.249 143 K C -0.807 175.914 176.600 0.201 0.000 0.942 143 K CA -0.593 55.823 56.287 0.216 0.000 0.816 143 K CB 1.247 33.908 32.500 0.267 0.000 1.155 143 K HN 0.612 nan 8.250 nan 0.000 0.428 144 D N 1.850 122.334 120.400 0.140 0.000 2.760 144 D HA -0.207 4.328 4.640 -0.174 0.000 0.244 144 D C -1.244 175.131 176.300 0.126 0.000 1.123 144 D CA 1.196 55.245 54.000 0.081 0.000 0.719 144 D CB -1.498 39.357 40.800 0.091 0.000 1.045 144 D HN 0.485 nan 8.370 nan 0.000 0.426 145 Y N -1.602 118.732 120.300 0.057 0.000 2.598 145 Y HA 0.819 5.259 4.550 -0.183 0.000 0.340 145 Y C -0.813 175.236 175.900 0.248 0.000 1.038 145 Y CA -1.726 56.368 58.100 -0.011 0.000 1.100 145 Y CB 1.609 39.868 38.460 -0.336 0.000 1.281 145 Y HN -0.031 nan 8.280 nan 0.000 0.488 146 F N 2.874 122.951 119.950 0.212 0.000 2.650 146 F HA 0.663 5.084 4.527 -0.178 0.000 0.310 146 F C -3.058 172.986 175.800 0.407 0.000 1.112 146 F CA -2.149 56.032 58.000 0.302 0.000 0.986 146 F CB 2.348 41.462 39.000 0.191 0.000 1.285 146 F HN 0.437 nan 8.300 nan 0.000 0.440 147 P HA 0.243 nan 4.420 nan 0.000 0.297 147 P C -1.038 176.148 177.300 -0.190 0.000 1.307 147 P CA -0.248 62.253 63.100 -0.999 0.000 0.773 147 P CB 1.002 32.053 31.700 -1.081 0.000 1.265 148 E N 0.188 120.140 120.200 -0.413 0.000 2.408 148 E HA 0.182 4.427 4.350 -0.174 0.000 0.259 148 E C -1.759 174.779 176.600 -0.103 0.000 1.110 148 E CA -0.993 55.286 56.400 -0.202 0.000 0.929 148 E CB -0.322 29.135 29.700 -0.405 0.000 0.971 148 E HN 0.456 nan 8.360 nan 0.000 0.438 149 P HA 0.256 nan 4.420 nan 0.000 0.291 149 P C -1.039 176.277 177.300 0.027 0.000 1.304 149 P CA -0.612 62.491 63.100 0.005 0.000 0.929 149 P CB 1.293 32.972 31.700 -0.034 0.000 1.317 150 V N -2.871 116.989 119.914 -0.089 0.000 2.850 150 V HA 0.888 4.903 4.120 -0.174 0.000 0.315 150 V C -0.074 175.958 176.094 -0.103 0.000 1.064 150 V CA -0.646 61.553 62.300 -0.168 0.000 0.979 150 V CB 1.071 32.615 31.823 -0.464 0.000 1.039 150 V HN 0.801 nan 8.190 nan 0.000 0.452 151 T N -0.117 114.380 114.554 -0.096 0.000 2.829 151 T HA 0.791 5.037 4.350 -0.174 0.000 0.280 151 T C -0.755 173.891 174.700 -0.090 0.000 0.999 151 T CA -0.653 61.405 62.100 -0.069 0.000 0.983 151 T CB 1.458 70.294 68.868 -0.053 0.000 0.968 151 T HN 0.880 nan 8.240 nan 0.000 0.446 152 V N 3.359 123.231 119.914 -0.070 0.000 2.487 152 V HA 0.725 4.740 4.120 -0.174 0.000 0.298 152 V C 0.258 176.297 176.094 -0.091 0.000 1.028 152 V CA -0.747 61.482 62.300 -0.118 0.000 0.860 152 V CB 1.547 33.316 31.823 -0.091 0.000 0.991 152 V HN 1.253 nan 8.190 nan 0.000 0.427 153 S N 2.762 118.364 115.700 -0.164 0.000 2.689 153 S HA 0.819 5.184 4.470 -0.174 0.000 0.306 153 S C -1.524 172.934 174.600 -0.238 0.000 1.104 153 S CA -0.799 57.355 58.200 -0.078 0.000 0.973 153 S CB 1.829 65.012 63.200 -0.028 0.000 1.121 153 S HN 0.536 nan 8.310 nan 0.000 0.523 154 W N 0.492 121.805 121.300 0.022 0.000 2.656 154 W HA 0.548 5.094 4.660 -0.190 0.000 0.327 154 W C 0.047 176.592 176.519 0.045 0.000 1.041 154 W CA -0.355 57.019 57.345 0.049 0.000 1.229 154 W CB 0.750 30.250 29.460 0.067 0.000 1.397 154 W HN 0.971 nan 8.180 nan 0.000 0.479 155 N N 2.675 121.527 118.700 0.253 0.000 2.727 155 N HA -0.271 4.364 4.740 -0.174 0.000 0.249 155 N C 0.150 175.705 175.510 0.075 0.000 1.048 155 N CA 0.865 53.999 53.050 0.141 0.000 0.714 155 N CB -0.813 37.761 38.487 0.145 0.000 0.959 155 N HN 0.545 nan 8.380 nan 0.000 0.544 156 S N -2.728 112.995 115.700 0.038 0.000 3.476 156 S HA -0.207 4.158 4.470 -0.174 0.000 0.309 156 S C 1.356 175.972 174.600 0.027 0.000 1.222 156 S CA 1.642 59.849 58.200 0.013 0.000 0.922 156 S CB -1.574 61.629 63.200 0.004 0.000 1.023 156 S HN 1.293 nan 8.310 nan 0.000 0.591 157 G N -0.424 108.411 108.800 0.057 0.000 2.194 157 G HA2 -0.082 3.774 3.960 -0.174 0.000 0.236 157 G HA3 -0.082 3.774 3.960 -0.174 0.000 0.236 157 G C 0.872 175.811 174.900 0.065 0.000 0.987 157 G CA 0.884 46.020 45.100 0.059 0.000 0.635 157 G HN 1.671 nan 8.290 nan 0.000 0.520 158 A N -0.806 122.055 122.820 0.068 0.000 2.015 158 A HA 0.506 4.721 4.320 -0.174 0.000 0.219 158 A C 1.225 178.854 177.584 0.075 0.000 1.163 158 A CA 1.751 53.822 52.037 0.058 0.000 0.646 158 A CB 0.011 19.037 19.000 0.044 0.000 0.806 158 A HN 1.309 nan 8.150 nan 0.000 0.448 159 L N 0.818 122.116 121.223 0.124 0.000 2.276 159 L HA 0.474 4.709 4.340 -0.174 0.000 0.286 159 L C 0.872 177.806 176.870 0.107 0.000 1.024 159 L CA 0.842 55.757 54.840 0.126 0.000 0.826 159 L CB 1.362 43.541 42.059 0.200 0.000 1.211 159 L HN 0.280 nan 8.230 nan 0.000 0.422 160 T N -0.913 113.665 114.554 0.040 0.000 2.989 160 T HA 0.171 4.416 4.350 -0.174 0.000 0.250 160 T C 0.818 175.488 174.700 -0.051 0.000 0.981 160 T CA 0.339 62.447 62.100 0.014 0.000 0.980 160 T CB -0.103 68.774 68.868 0.016 0.000 1.133 160 T HN 0.458 nan 8.240 nan 0.000 0.489 161 S N 0.873 116.539 115.700 -0.056 0.000 2.533 161 S HA 0.451 4.816 4.470 -0.174 0.000 0.282 161 S C 1.577 176.086 174.600 -0.152 0.000 1.304 161 S CA 0.696 58.844 58.200 -0.087 0.000 1.063 161 S CB -0.351 62.816 63.200 -0.055 0.000 0.881 161 S HN 1.379 nan 8.310 nan 0.000 0.493 162 G N 2.935 111.611 108.800 -0.208 0.000 2.162 162 G HA2 -0.220 3.636 3.960 -0.174 0.000 0.260 162 G HA3 -0.220 3.636 3.960 -0.174 0.000 0.260 162 G C 0.082 174.710 174.900 -0.453 0.000 0.976 162 G CA 0.168 45.090 45.100 -0.296 0.000 0.655 162 G HN 0.944 nan 8.290 nan 0.000 0.533 163 V N 2.483 122.150 119.914 -0.411 0.000 2.530 163 V HA 0.468 4.484 4.120 -0.174 0.000 0.282 163 V C 0.227 176.027 176.094 -0.489 0.000 1.048 163 V CA -0.476 61.600 62.300 -0.373 0.000 0.997 163 V CB 1.236 32.964 31.823 -0.160 0.000 0.987 163 V HN 0.354 nan 8.190 nan 0.000 0.477 164 H N 2.376 121.368 119.070 -0.130 0.000 2.646 164 H HA 0.398 4.848 4.556 -0.177 0.000 0.328 164 H C -0.375 174.803 175.328 -0.249 0.000 0.998 164 H CA -0.435 55.454 56.048 -0.266 0.000 1.225 164 H CB 1.882 31.377 29.762 -0.446 0.000 1.457 164 H HN 0.533 nan 8.280 nan 0.000 0.505 165 T N 4.976 119.480 114.554 -0.084 0.000 2.758 165 T HA 0.303 4.549 4.350 -0.174 0.000 0.285 165 T C 0.287 174.939 174.700 -0.081 0.000 0.981 165 T CA -0.484 61.630 62.100 0.022 0.000 0.965 165 T CB 0.171 69.096 68.868 0.095 0.000 0.927 165 T HN 0.176 nan 8.240 nan 0.000 0.448 166 F N 3.587 123.618 119.950 0.135 0.000 2.382 166 F HA 0.398 4.822 4.527 -0.170 0.000 0.331 166 F C -1.633 174.229 175.800 0.102 0.000 1.121 166 F CA -2.342 55.722 58.000 0.106 0.000 1.183 166 F CB 0.078 39.137 39.000 0.097 0.000 1.207 166 F HN 0.339 nan 8.300 nan 0.000 0.555 167 P HA 0.121 nan 4.420 nan 0.000 0.266 167 P C -0.919 176.516 177.300 0.225 0.000 1.195 167 P CA -0.249 62.968 63.100 0.195 0.000 0.768 167 P CB 0.372 32.168 31.700 0.161 0.000 0.838 168 A N 2.803 125.749 122.820 0.209 0.000 2.445 168 A HA 0.425 4.640 4.320 -0.174 0.000 0.242 168 A C 0.232 177.958 177.584 0.235 0.000 1.075 168 A CA -0.282 51.905 52.037 0.250 0.000 0.777 168 A CB -0.132 19.030 19.000 0.270 0.000 1.013 168 A HN 0.471 nan 8.150 nan 0.000 0.493 169 V N 0.601 120.636 119.914 0.202 0.000 2.547 169 V HA 0.672 4.687 4.120 -0.174 0.000 0.299 169 V C -0.215 175.929 176.094 0.082 0.000 1.040 169 V CA -1.049 61.332 62.300 0.135 0.000 0.913 169 V CB 1.240 33.103 31.823 0.067 0.000 0.992 169 V HN 0.837 nan 8.190 nan 0.000 0.449 170 L N 4.273 125.484 121.223 -0.021 0.000 2.278 170 L HA 0.470 4.705 4.340 -0.174 0.000 0.287 170 L C 0.359 177.116 176.870 -0.188 0.000 1.072 170 L CA 0.442 55.105 54.840 -0.296 0.000 0.819 170 L CB 0.628 42.498 42.059 -0.316 0.000 1.176 170 L HN 0.907 nan 8.230 nan 0.000 0.435 171 Q N 1.931 121.609 119.800 -0.204 0.000 2.318 171 Q HA 0.199 4.434 4.340 -0.174 0.000 0.222 171 Q C 1.279 177.206 176.000 -0.123 0.000 1.003 171 Q CA 0.319 56.049 55.803 -0.121 0.000 0.936 171 Q CB 0.768 29.450 28.738 -0.094 0.000 1.204 171 Q HN 0.821 nan 8.270 nan 0.000 0.524 172 S N -0.628 115.023 115.700 -0.082 0.000 2.442 172 S HA -0.169 4.196 4.470 -0.174 0.000 0.236 172 S C 1.743 176.292 174.600 -0.084 0.000 1.007 172 S CA 1.236 59.392 58.200 -0.074 0.000 0.965 172 S CB -0.355 62.814 63.200 -0.051 0.000 0.773 172 S HN 0.659 nan 8.310 nan 0.000 0.504 173 S N 0.656 116.302 115.700 -0.089 0.000 2.515 173 S HA 0.343 4.708 4.470 -0.174 0.000 0.231 173 S C 1.740 176.263 174.600 -0.129 0.000 0.987 173 S CA 0.619 58.765 58.200 -0.090 0.000 0.936 173 S CB -0.858 62.299 63.200 -0.071 0.000 0.766 173 S HN 1.482 nan 8.310 nan 0.000 0.528 174 G N 0.417 109.116 108.800 -0.168 0.000 2.176 174 G HA2 -0.207 3.649 3.960 -0.174 0.000 0.253 174 G HA3 -0.207 3.649 3.960 -0.174 0.000 0.253 174 G C -0.102 174.637 174.900 -0.268 0.000 0.979 174 G CA 0.268 45.232 45.100 -0.226 0.000 0.641 174 G HN 0.541 nan 8.290 nan 0.000 0.530 175 L N -0.298 120.792 121.223 -0.222 0.000 2.334 175 L HA 0.711 4.947 4.340 -0.174 0.000 0.272 175 L C 0.528 177.195 176.870 -0.338 0.000 1.020 175 L CA -1.570 53.164 54.840 -0.177 0.000 0.812 175 L CB 0.938 42.954 42.059 -0.071 0.000 1.264 175 L HN 0.064 nan 8.230 nan 0.000 0.439 176 Y N 0.077 120.175 120.300 -0.337 0.000 2.316 176 Y HA 0.445 4.888 4.550 -0.178 0.000 0.324 176 Y C 0.559 176.185 175.900 -0.457 0.000 1.267 176 Y CA 0.021 57.827 58.100 -0.490 0.000 1.311 176 Y CB 1.718 39.679 38.460 -0.830 0.000 1.267 176 Y HN 0.472 nan 8.280 nan 0.000 0.516 177 S N 2.080 117.785 115.700 0.009 0.000 2.536 177 S HA 0.787 5.153 4.470 -0.174 0.000 0.271 177 S C -1.828 172.922 174.600 0.251 0.000 1.134 177 S CA -0.656 57.641 58.200 0.161 0.000 0.897 177 S CB 0.583 63.848 63.200 0.107 0.000 1.094 177 S HN 0.578 nan 8.310 nan 0.000 0.473 178 L N 1.135 122.550 121.223 0.319 0.000 2.491 178 L HA 0.938 5.174 4.340 -0.174 0.000 0.254 178 L C -0.720 176.295 176.870 0.241 0.000 1.048 178 L CA -0.508 54.497 54.840 0.274 0.000 0.855 178 L CB 1.393 43.637 42.059 0.309 0.000 1.466 178 L HN 0.440 nan 8.230 nan 0.000 0.409 179 S N -0.011 115.850 115.700 0.269 0.000 2.566 179 S HA 0.829 5.195 4.470 -0.174 0.000 0.298 179 S C -0.939 173.927 174.600 0.445 0.000 1.083 179 S CA -0.579 57.797 58.200 0.292 0.000 0.978 179 S CB 1.669 64.982 63.200 0.188 0.000 1.073 179 S HN 0.875 nan 8.310 nan 0.000 0.491 180 S N 1.574 117.522 115.700 0.413 0.000 2.532 180 S HA 0.797 5.163 4.470 -0.174 0.000 0.299 180 S C -0.764 174.157 174.600 0.535 0.000 1.105 180 S CA -0.587 57.900 58.200 0.479 0.000 1.018 180 S CB 0.628 64.108 63.200 0.466 0.000 1.021 180 S HN 0.766 nan 8.310 nan 0.000 0.483 181 V N 2.056 122.196 119.914 0.376 0.000 3.102 181 V HA 1.010 5.025 4.120 -0.174 0.000 0.312 181 V C -0.804 175.179 176.094 -0.185 0.000 1.135 181 V CA -0.725 61.667 62.300 0.154 0.000 1.022 181 V CB 1.481 33.450 31.823 0.242 0.000 1.056 181 V HN 0.781 nan 8.190 nan 0.000 0.436 182 V N 1.667 121.336 119.914 -0.407 0.000 2.932 182 V HA 0.794 4.809 4.120 -0.174 0.000 0.307 182 V C -0.178 175.696 176.094 -0.366 0.000 1.147 182 V CA 0.495 62.483 62.300 -0.521 0.000 0.951 182 V CB 2.668 33.926 31.823 -0.941 0.000 1.031 182 V HN 1.468 nan 8.190 nan 0.000 0.426 183 T N 3.624 118.019 114.554 -0.265 0.000 2.829 183 T HA 0.819 5.065 4.350 -0.174 0.000 0.282 183 T C -0.394 174.175 174.700 -0.218 0.000 0.990 183 T CA -0.266 61.717 62.100 -0.195 0.000 1.028 183 T CB 1.342 70.153 68.868 -0.095 0.000 0.951 183 T HN 1.565 nan 8.240 nan 0.000 0.460 184 V N -1.028 118.756 119.914 -0.217 0.000 3.159 184 V HA 0.783 4.799 4.120 -0.174 0.000 0.308 184 V C -3.261 172.778 176.094 -0.091 0.000 1.190 184 V CA -3.371 58.819 62.300 -0.184 0.000 1.037 184 V CB 1.595 33.191 31.823 -0.378 0.000 1.060 184 V HN 0.613 nan 8.190 nan 0.000 0.437 185 P HA 0.249 nan 4.420 nan 0.000 0.267 185 P C 0.795 178.101 177.300 0.010 0.000 1.205 185 P CA 0.375 63.476 63.100 0.001 0.000 0.765 185 P CB 0.934 32.651 31.700 0.028 0.000 0.828 186 S N 1.386 117.088 115.700 0.003 0.000 2.400 186 S HA -0.148 4.217 4.470 -0.174 0.000 0.232 186 S C 1.848 176.470 174.600 0.036 0.000 1.025 186 S CA 1.576 59.783 58.200 0.013 0.000 0.993 186 S CB -0.613 62.591 63.200 0.006 0.000 0.808 186 S HN 0.492 nan 8.310 nan 0.000 0.478 187 S N 1.979 117.700 115.700 0.036 0.000 2.387 187 S HA -0.135 4.230 4.470 -0.174 0.000 0.230 187 S C 2.154 176.791 174.600 0.062 0.000 1.035 187 S CA 1.437 59.662 58.200 0.042 0.000 1.014 187 S CB -0.464 62.756 63.200 0.033 0.000 0.836 187 S HN 0.803 nan 8.310 nan 0.000 0.466 188 S N 1.361 117.113 115.700 0.087 0.000 2.607 188 S HA 0.190 4.555 4.470 -0.174 0.000 0.224 188 S C 1.536 176.240 174.600 0.174 0.000 0.969 188 S CA 0.095 58.372 58.200 0.128 0.000 0.927 188 S CB -0.577 62.737 63.200 0.190 0.000 0.772 188 S HN 0.414 nan 8.310 nan 0.000 0.533 189 L N 0.718 122.032 121.223 0.152 0.000 2.191 189 L HA 0.036 4.272 4.340 -0.174 0.000 0.212 189 L C 2.497 179.455 176.870 0.147 0.000 1.103 189 L CA 1.305 56.251 54.840 0.178 0.000 0.769 189 L CB -0.674 41.463 42.059 0.131 0.000 0.908 189 L HN 0.603 nan 8.230 nan 0.000 0.438 190 G N -2.311 106.547 108.800 0.096 0.000 3.159 190 G HA2 0.018 3.873 3.960 -0.174 0.000 0.232 190 G HA3 0.018 3.873 3.960 -0.174 0.000 0.232 190 G C 1.288 176.201 174.900 0.022 0.000 1.116 190 G CA 0.258 45.390 45.100 0.053 0.000 0.767 190 G HN 0.171 nan 8.290 nan 0.000 0.547 191 T N -0.453 114.120 114.554 0.032 0.000 3.042 191 T HA 0.231 4.476 4.350 -0.174 0.000 0.245 191 T C 0.853 175.536 174.700 -0.028 0.000 1.029 191 T CA 0.317 62.419 62.100 0.004 0.000 1.120 191 T CB 0.530 69.406 68.868 0.014 0.000 0.917 191 T HN 0.131 nan 8.240 nan 0.000 0.467 192 K N 2.538 122.918 120.400 -0.034 0.000 2.203 192 K HA 0.449 4.664 4.320 -0.174 0.000 0.251 192 K C -0.553 175.893 176.600 -0.258 0.000 0.944 192 K CA -0.538 55.644 56.287 -0.176 0.000 0.829 192 K CB 1.470 33.820 32.500 -0.249 0.000 1.125 192 K HN 0.168 nan 8.250 nan 0.000 0.430 193 T N -0.096 114.264 114.554 -0.323 0.000 2.875 193 T HA 0.413 4.659 4.350 -0.174 0.000 0.284 193 T C -0.836 173.610 174.700 -0.423 0.000 0.995 193 T CA -0.452 61.515 62.100 -0.221 0.000 1.060 193 T CB 0.456 69.268 68.868 -0.094 0.000 0.967 193 T HN 0.368 nan 8.240 nan 0.000 0.476 194 Y N 0.556 120.942 120.300 0.143 0.000 2.338 194 Y HA 0.543 4.987 4.550 -0.176 0.000 0.333 194 Y C 0.333 176.416 175.900 0.305 0.000 0.968 194 Y CA -0.814 57.435 58.100 0.248 0.000 1.123 194 Y CB 2.571 41.178 38.460 0.246 0.000 1.165 194 Y HN 0.775 nan 8.280 nan 0.000 0.452 195 T N 2.872 117.668 114.554 0.405 0.000 2.881 195 T HA 0.402 4.648 4.350 -0.174 0.000 0.290 195 T C -0.641 173.994 174.700 -0.107 0.000 1.000 195 T CA -0.746 61.444 62.100 0.150 0.000 0.978 195 T CB 0.381 69.282 68.868 0.055 0.000 0.997 195 T HN 0.777 nan 8.240 nan 0.000 0.443 196 C N 2.975 121.979 119.300 -0.494 0.000 2.401 196 C HA 0.740 5.096 4.460 -0.174 0.000 0.365 196 C C 0.002 174.703 174.990 -0.482 0.000 1.250 196 C CA -1.124 57.306 59.018 -0.980 0.000 2.131 196 C CB -0.992 26.066 27.740 -1.138 0.000 2.445 196 C HN 0.904 nan 8.230 nan 0.000 0.550 197 N N 1.365 119.806 118.700 -0.432 0.000 2.443 197 N HA 0.577 5.212 4.740 -0.174 0.000 0.269 197 N C -1.312 174.059 175.510 -0.231 0.000 0.985 197 N CA -0.507 52.395 53.050 -0.246 0.000 0.921 197 N CB 1.902 40.291 38.487 -0.163 0.000 1.195 197 N HN 0.621 nan 8.380 nan 0.000 0.492 198 V N 1.645 121.443 119.914 -0.194 0.000 2.350 198 V HA 0.298 4.313 4.120 -0.174 0.000 0.285 198 V C -0.506 175.509 176.094 -0.132 0.000 1.014 198 V CA -0.701 61.491 62.300 -0.180 0.000 0.831 198 V CB 1.309 33.011 31.823 -0.202 0.000 1.000 198 V HN 0.669 nan 8.190 nan 0.000 0.433 199 D N 2.690 123.024 120.400 -0.110 0.000 2.168 199 D HA 0.306 4.842 4.640 -0.174 0.000 0.246 199 D C -0.726 175.553 176.300 -0.035 0.000 1.050 199 D CA -0.173 53.786 54.000 -0.070 0.000 0.857 199 D CB 1.342 42.102 40.800 -0.067 0.000 1.169 199 D HN 0.665 nan 8.370 nan 0.000 0.453 200 H N 4.047 123.036 119.070 -0.134 0.000 2.854 200 H HA 0.092 4.547 4.556 -0.169 0.000 0.275 200 H C 0.508 175.788 175.328 -0.079 0.000 1.198 200 H CA -0.698 55.269 56.048 -0.135 0.000 1.489 200 H CB 0.779 30.454 29.762 -0.145 0.000 1.519 200 H HN 0.162 nan 8.280 nan 0.000 0.503 201 K N 3.036 123.269 120.400 -0.279 0.000 2.063 201 K HA -0.053 4.162 4.320 -0.174 0.000 0.208 201 K C -1.021 175.398 176.600 -0.300 0.000 1.048 201 K CA 0.723 56.871 56.287 -0.231 0.000 0.928 201 K CB -1.099 31.303 32.500 -0.164 0.000 0.713 201 K HN 0.530 nan 8.250 nan 0.000 0.442 202 P HA -0.092 nan 4.420 nan 0.000 0.218 202 P C 1.168 178.351 177.300 -0.195 0.000 1.148 202 P CA 1.493 64.381 63.100 -0.353 0.000 0.822 202 P CB 0.008 31.453 31.700 -0.425 0.000 0.784 203 S N -2.923 112.665 115.700 -0.187 0.000 2.556 203 S HA 0.124 4.489 4.470 -0.174 0.000 0.216 203 S C 0.862 175.478 174.600 0.026 0.000 0.970 203 S CA 0.084 58.322 58.200 0.063 0.000 0.912 203 S CB -1.001 62.376 63.200 0.295 0.000 0.790 203 S HN -0.011 nan 8.310 nan 0.000 0.504 204 N N 1.802 120.482 118.700 -0.035 0.000 2.740 204 N HA -0.144 4.491 4.740 -0.174 0.000 0.248 204 N C -0.408 175.103 175.510 0.001 0.000 1.062 204 N CA 1.190 54.226 53.050 -0.024 0.000 0.704 204 N CB -1.747 36.731 38.487 -0.016 0.000 0.968 204 N HN 0.880 nan 8.380 nan 0.000 0.547 205 T N -2.515 112.052 114.554 0.022 0.000 2.912 205 T HA 0.687 4.932 4.350 -0.174 0.000 0.288 205 T C -0.320 174.380 174.700 -0.001 0.000 1.030 205 T CA -0.901 61.212 62.100 0.021 0.000 1.020 205 T CB 2.843 71.739 68.868 0.047 0.000 1.056 205 T HN 0.347 nan 8.240 nan 0.000 0.480 206 K N 1.341 121.727 120.400 -0.023 0.000 2.513 206 K HA 0.630 4.846 4.320 -0.174 0.000 0.251 206 K C -2.026 174.538 176.600 -0.059 0.000 0.939 206 K CA -0.818 55.441 56.287 -0.046 0.000 0.793 206 K CB 2.162 34.635 32.500 -0.046 0.000 1.241 206 K HN 0.575 nan 8.250 nan 0.000 0.431 207 V N 3.279 123.141 119.914 -0.086 0.000 2.531 207 V HA 0.337 4.352 4.120 -0.174 0.000 0.301 207 V C -1.045 174.980 176.094 -0.115 0.000 1.034 207 V CA -0.951 61.290 62.300 -0.097 0.000 0.865 207 V CB 1.839 33.590 31.823 -0.120 0.000 0.995 207 V HN 0.784 nan 8.190 nan 0.000 0.424 208 D N 3.503 123.846 120.400 -0.095 0.000 2.163 208 D HA 0.611 5.147 4.640 -0.174 0.000 0.248 208 D C -0.359 175.890 176.300 -0.085 0.000 1.035 208 D CA -0.518 53.421 54.000 -0.102 0.000 0.872 208 D CB 2.255 43.012 40.800 -0.071 0.000 1.183 208 D HN 0.422 nan 8.370 nan 0.000 0.445 209 K N 1.398 121.741 120.400 -0.095 0.000 2.578 209 K HA 0.254 4.470 4.320 -0.174 0.000 0.250 209 K C -0.925 175.683 176.600 0.013 0.000 0.955 209 K CA -0.654 55.610 56.287 -0.039 0.000 0.825 209 K CB 1.214 33.685 32.500 -0.049 0.000 1.151 209 K HN 0.239 nan 8.250 nan 0.000 0.432 210 R N 3.515 124.051 120.500 0.060 0.000 2.347 210 R HA 0.278 4.513 4.340 -0.174 0.000 0.304 210 R C -0.803 175.612 176.300 0.191 0.000 1.072 210 R CA -0.409 55.764 56.100 0.121 0.000 0.980 210 R CB 0.558 30.918 30.300 0.099 0.000 0.986 210 R HN 0.414 nan 8.270 nan 0.000 0.448 211 V N 5.824 125.904 119.914 0.276 0.000 2.461 211 V HA 0.268 4.283 4.120 -0.174 0.000 0.275 211 V C 0.266 176.581 176.094 0.368 0.000 1.047 211 V CA 0.109 62.600 62.300 0.318 0.000 0.955 211 V CB 0.653 32.711 31.823 0.392 0.000 0.988 211 V HN 0.837 nan 8.190 nan 0.000 0.471 212 H N 3.534 122.726 119.070 0.203 0.000 2.917 212 H HA 0.380 4.837 4.556 -0.165 0.000 0.299 212 H C -1.895 173.577 175.328 0.241 0.000 1.418 212 H CA -0.736 55.438 56.048 0.209 0.000 1.138 212 H CB 1.939 31.801 29.762 0.165 0.000 1.830 212 H HN 0.746 nan 8.280 nan 0.000 0.514 213 H N 1.199 119.828 119.070 -0.734 0.000 2.800 213 H HA 0.243 4.686 4.556 -0.187 0.000 0.322 213 H C -1.000 173.973 175.328 -0.592 0.000 0.979 213 H CA -0.400 55.409 56.048 -0.399 0.000 1.277 213 H CB 0.466 30.168 29.762 -0.099 0.000 1.484 213 H HN 0.519 nan 8.280 nan 0.000 0.512 214 H N 2.444 121.140 119.070 -0.623 0.000 2.790 214 H HA 0.054 4.504 4.556 -0.177 0.000 0.358 214 H C 0.710 175.875 175.328 -0.271 0.000 1.103 214 H CA 0.764 56.562 56.048 -0.416 0.000 1.426 214 H CB 0.661 30.150 29.762 -0.456 0.000 1.424 214 H HN 0.836 nan 8.280 nan 0.000 0.599 215 H N 2.348 121.065 119.070 -0.589 0.000 2.539 215 H HA 0.050 4.498 4.556 -0.180 0.000 0.267 215 H C -0.181 174.987 175.328 -0.266 0.000 0.982 215 H CA 0.158 56.028 56.048 -0.296 0.000 1.146 215 H CB 0.211 29.885 29.762 -0.147 0.000 1.382 215 H HN 0.661 nan 8.280 nan 0.000 0.577 216 H N -2.012 116.882 119.070 -0.294 0.000 2.980 216 H HA 0.429 4.885 4.556 -0.167 0.000 0.367 216 H C -0.897 174.153 175.328 -0.463 0.000 1.206 216 H CA -0.964 54.927 56.048 -0.262 0.000 1.126 216 H CB 1.293 31.029 29.762 -0.043 0.000 1.838 216 H HN -0.018 nan 8.280 nan 0.000 0.552 217 H N 0.000 119.202 119.070 0.220 0.000 2.539 217 H HA 0.000 4.456 4.556 -0.167 0.000 0.296 217 H CA 0.000 56.113 56.048 0.108 0.000 1.023 217 H CB 0.000 29.781 29.762 0.032 0.000 1.292 217 H HN 0.000 nan 8.280 nan 0.000 0.496