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 2pye_1_E DATA FIRST_RESID 0 DATA SEQUENCE MGVTQTPKFQ VLKTGQSMTL QcAQDMNHEY MSWYRQDPGM GLRLIHYSVG DATA SEQUENCE AGTTDQGEVP NGYNVSRSTI EDFPLRLLSA APSQTSVYFc ASSYLGNTGE DATA SEQUENCE LFFGEGSRLT VLEDLKNVFP PEVAVFEPSE AEISHTQKAT LVcLATGFYP DATA SEQUENCE DHVELSWWVN GKEVHSGVCT DPQPLKEQPA LNDSRYALSS RLRVSATFWQ DATA SEQUENCE DPRNHFRcQV QFYGLSENDE WTQDRAKPVT QIVSAEAWGR AD 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.240 176.300 -0.100 0.000 1.140 0 M CA 0.000 55.231 55.300 -0.115 0.000 0.988 0 M CB 0.000 32.547 32.600 -0.088 0.000 1.302 1 G N 0.211 108.938 108.800 -0.121 0.000 2.387 1 G HA2 0.608 4.558 3.960 -0.017 0.000 0.294 1 G HA3 0.608 4.558 3.960 -0.017 0.000 0.294 1 G C -2.154 172.714 174.900 -0.053 0.000 1.509 1 G CA -0.760 44.303 45.100 -0.062 0.000 0.806 1 G HN 0.297 nan 8.290 nan 0.000 0.546 2 V N 0.746 120.660 119.914 0.000 0.000 2.394 2 V HA 0.670 4.780 4.120 -0.017 0.000 0.282 2 V C 0.064 176.171 176.094 0.021 0.000 1.031 2 V CA -0.365 61.937 62.300 0.003 0.000 0.881 2 V CB 1.464 33.302 31.823 0.025 0.000 0.982 2 V HN 0.778 nan 8.190 nan 0.000 0.451 3 T N 5.766 120.327 114.554 0.011 0.000 2.786 3 T HA 0.481 4.820 4.350 -0.017 0.000 0.283 3 T C -0.508 174.213 174.700 0.035 0.000 0.992 3 T CA -0.487 61.629 62.100 0.026 0.000 0.954 3 T CB 1.115 69.997 68.868 0.023 0.000 0.934 3 T HN 0.691 nan 8.240 nan 0.000 0.440 4 Q N 1.814 121.642 119.800 0.047 0.000 2.342 4 Q HA 0.714 5.044 4.340 -0.017 0.000 0.267 4 Q C -0.523 175.514 176.000 0.062 0.000 1.038 4 Q CA -1.014 54.836 55.803 0.078 0.000 0.832 4 Q CB 2.190 30.981 28.738 0.089 0.000 1.323 4 Q HN 0.777 nan 8.270 nan 0.000 0.448 5 T N -1.102 113.498 114.554 0.076 0.000 2.993 5 T HA 0.578 4.918 4.350 -0.017 0.000 0.312 5 T C -2.898 171.814 174.700 0.019 0.000 1.115 5 T CA -1.793 60.327 62.100 0.033 0.000 1.027 5 T CB 1.868 70.754 68.868 0.031 0.000 1.116 5 T HN 0.267 nan 8.240 nan 0.000 0.464 6 P HA 0.456 nan 4.420 nan 0.000 0.281 6 P C 0.299 177.533 177.300 -0.109 0.000 1.264 6 P CA -0.705 62.370 63.100 -0.042 0.000 0.824 6 P CB 1.232 32.907 31.700 -0.042 0.000 1.092 7 K N 0.301 120.613 120.400 -0.145 0.000 2.155 7 K HA 0.126 4.436 4.320 -0.017 0.000 0.203 7 K C 0.461 176.619 176.600 -0.737 0.000 1.052 7 K CA 1.173 57.247 56.287 -0.355 0.000 0.948 7 K CB -0.296 32.052 32.500 -0.253 0.000 0.728 7 K HN 0.491 nan 8.250 nan 0.000 0.448 8 F N -0.597 119.082 119.950 -0.452 0.000 2.599 8 F HA 0.390 4.906 4.527 -0.019 0.000 0.311 8 F C -0.393 175.187 175.800 -0.366 0.000 1.076 8 F CA -1.156 56.494 58.000 -0.583 0.000 0.937 8 F CB 2.118 40.585 39.000 -0.889 0.000 1.282 8 F HN -0.282 nan 8.300 nan 0.000 0.460 9 Q N 1.288 120.995 119.800 -0.155 0.000 2.468 9 Q HA 0.613 4.943 4.340 -0.017 0.000 0.263 9 Q C -2.337 173.701 176.000 0.063 0.000 0.979 9 Q CA -0.466 55.316 55.803 -0.034 0.000 0.932 9 Q CB 2.259 30.961 28.738 -0.059 0.000 1.462 9 Q HN 0.473 nan 8.270 nan 0.000 0.403 10 V N 4.832 124.802 119.914 0.094 0.000 2.513 10 V HA 0.680 4.790 4.120 -0.017 0.000 0.299 10 V C -0.423 175.715 176.094 0.074 0.000 1.035 10 V CA -0.521 61.854 62.300 0.125 0.000 0.889 10 V CB 1.454 33.351 31.823 0.124 0.000 0.988 10 V HN 0.779 nan 8.190 nan 0.000 0.440 11 L N 3.554 124.822 121.223 0.075 0.000 2.371 11 L HA 0.626 4.956 4.340 -0.017 0.000 0.262 11 L C -0.305 176.603 176.870 0.063 0.000 1.006 11 L CA -0.770 54.100 54.840 0.049 0.000 0.818 11 L CB 2.445 44.516 42.059 0.021 0.000 1.354 11 L HN 0.530 nan 8.230 nan 0.000 0.415 12 K N 0.190 120.621 120.400 0.051 0.000 2.087 12 K HA 0.393 4.703 4.320 -0.017 0.000 0.255 12 K C -0.614 176.008 176.600 0.038 0.000 0.988 12 K CA -0.524 55.797 56.287 0.055 0.000 0.915 12 K CB 1.472 34.002 32.500 0.051 0.000 1.043 12 K HN 0.531 nan 8.250 nan 0.000 0.457 13 T N 1.654 116.232 114.554 0.040 0.000 2.817 13 T HA 0.222 4.562 4.350 -0.017 0.000 0.295 13 T C 0.876 175.582 174.700 0.011 0.000 0.958 13 T CA 1.068 63.183 62.100 0.026 0.000 1.157 13 T CB 0.480 69.365 68.868 0.030 0.000 0.898 13 T HN 0.885 nan 8.240 nan 0.000 0.536 14 G N 3.201 111.999 108.800 -0.003 0.000 2.253 14 G HA2 -0.174 3.776 3.960 -0.017 0.000 0.209 14 G HA3 -0.174 3.776 3.960 -0.017 0.000 0.209 14 G C 0.081 174.969 174.900 -0.020 0.000 0.997 14 G CA -0.597 44.495 45.100 -0.013 0.000 0.640 14 G HN 0.649 nan 8.290 nan 0.000 0.496 15 Q N 1.325 121.115 119.800 -0.016 0.000 2.352 15 Q HA 0.489 4.819 4.340 -0.017 0.000 0.260 15 Q C 0.457 176.430 176.000 -0.046 0.000 0.976 15 Q CA 0.613 56.401 55.803 -0.024 0.000 0.881 15 Q CB 1.104 29.834 28.738 -0.013 0.000 1.235 15 Q HN 0.624 nan 8.270 nan 0.000 0.419 16 S N 1.834 117.502 115.700 -0.052 0.000 2.489 16 S HA 0.702 5.162 4.470 -0.017 0.000 0.291 16 S C -0.613 173.940 174.600 -0.078 0.000 1.151 16 S CA -0.854 57.302 58.200 -0.073 0.000 1.082 16 S CB 1.363 64.522 63.200 -0.069 0.000 1.019 16 S HN 0.576 nan 8.310 nan 0.000 0.492 17 M N 2.320 121.856 119.600 -0.107 0.000 2.446 17 M HA 0.578 5.048 4.480 -0.017 0.000 0.294 17 M C -1.434 174.770 176.300 -0.159 0.000 1.158 17 M CA -0.000 55.228 55.300 -0.120 0.000 0.899 17 M CB 2.277 34.800 32.600 -0.129 0.000 1.687 17 M HN 0.704 nan 8.290 nan 0.000 0.455 18 T N 5.003 119.468 114.554 -0.148 0.000 2.807 18 T HA 0.695 5.035 4.350 -0.017 0.000 0.279 18 T C -0.908 173.681 174.700 -0.185 0.000 0.993 18 T CA -0.536 61.458 62.100 -0.176 0.000 0.970 18 T CB 0.754 69.546 68.868 -0.125 0.000 0.950 18 T HN 0.622 nan 8.240 nan 0.000 0.441 19 L N 3.550 124.610 121.223 -0.272 0.000 2.296 19 L HA 0.465 4.795 4.340 -0.017 0.000 0.286 19 L C 0.232 177.080 176.870 -0.037 0.000 1.023 19 L CA -1.075 53.634 54.840 -0.219 0.000 0.812 19 L CB 1.355 43.128 42.059 -0.477 0.000 1.223 19 L HN 0.386 nan 8.230 nan 0.000 0.421 20 Q N 1.823 121.677 119.800 0.090 0.000 2.221 20 Q HA 0.438 4.768 4.340 -0.017 0.000 0.242 20 Q C -0.713 175.462 176.000 0.291 0.000 0.940 20 Q CA -0.308 55.593 55.803 0.162 0.000 0.896 20 Q CB 2.696 31.482 28.738 0.080 0.000 1.226 20 Q HN 0.684 nan 8.270 nan 0.000 0.463 21 c N 0.808 119.552 118.600 0.240 0.000 2.817 21 c HA 0.782 5.342 4.570 -0.017 0.000 0.385 21 c C -1.154 172.986 174.090 0.083 0.000 1.050 21 c CA -0.197 56.211 56.329 0.132 0.000 1.245 21 c CB 0.225 42.735 42.510 0.001 0.000 1.706 21 c HN 0.870 nan 8.230 nan 0.000 0.488 22 A N 4.790 127.633 122.820 0.039 0.000 2.384 22 A HA 1.018 5.328 4.320 -0.017 0.000 0.312 22 A C -1.129 176.447 177.584 -0.015 0.000 1.113 22 A CA -0.415 51.634 52.037 0.019 0.000 0.779 22 A CB 1.741 20.753 19.000 0.020 0.000 1.307 22 A HN 1.226 nan 8.150 nan 0.000 0.436 23 Q N -0.198 119.581 119.800 -0.036 0.000 2.320 23 Q HA 0.503 4.833 4.340 -0.017 0.000 0.272 23 Q C -1.655 174.278 176.000 -0.112 0.000 1.023 23 Q CA -0.473 55.282 55.803 -0.080 0.000 0.855 23 Q CB 1.448 30.139 28.738 -0.078 0.000 1.367 23 Q HN 0.504 nan 8.270 nan 0.000 0.406 24 D N 2.254 122.569 120.400 -0.141 0.000 2.643 24 D HA 0.223 4.853 4.640 -0.017 0.000 0.244 24 D C 0.020 176.202 176.300 -0.197 0.000 1.257 24 D CA -0.221 53.699 54.000 -0.134 0.000 0.831 24 D CB 0.072 40.821 40.800 -0.085 0.000 1.043 24 D HN 0.690 nan 8.370 nan 0.000 0.488 25 M N -0.530 118.863 119.600 -0.346 0.000 2.313 25 M HA 0.221 4.691 4.480 -0.017 0.000 0.273 25 M C -0.282 175.755 176.300 -0.437 0.000 1.049 25 M CA -0.238 54.772 55.300 -0.483 0.000 1.004 25 M CB -0.281 31.740 32.600 -0.966 0.000 1.461 25 M HN -0.104 nan 8.290 nan 0.000 0.514 26 N N 1.027 119.557 118.700 -0.284 0.000 2.740 26 N HA -0.181 4.549 4.740 -0.017 0.000 0.248 26 N C -0.769 174.676 175.510 -0.107 0.000 1.062 26 N CA 0.111 53.093 53.050 -0.112 0.000 0.704 26 N CB -1.353 37.147 38.487 0.020 0.000 0.968 26 N HN 0.583 nan 8.380 nan 0.000 0.547 27 H N -0.012 118.901 119.070 -0.262 0.000 2.767 27 H HA 0.076 4.621 4.556 -0.018 0.000 0.316 27 H C 1.033 176.297 175.328 -0.106 0.000 1.059 27 H CA -0.551 55.296 56.048 -0.335 0.000 1.461 27 H CB 1.010 30.532 29.762 -0.399 0.000 1.475 27 H HN 0.229 nan 8.280 nan 0.000 0.531 28 E N 1.927 122.209 120.200 0.136 0.000 2.107 28 E HA -0.120 4.219 4.350 -0.017 0.000 0.191 28 E C -0.373 176.265 176.600 0.063 0.000 0.982 28 E CA 0.662 57.119 56.400 0.095 0.000 0.809 28 E CB 0.143 29.917 29.700 0.123 0.000 0.756 28 E HN 0.506 nan 8.360 nan 0.000 0.459 29 Y N 0.787 121.050 120.300 -0.063 0.000 2.327 29 Y HA 0.399 4.939 4.550 -0.018 0.000 0.336 29 Y C -0.520 175.249 175.900 -0.219 0.000 1.035 29 Y CA -0.375 57.650 58.100 -0.125 0.000 1.165 29 Y CB 0.415 38.816 38.460 -0.098 0.000 1.181 29 Y HN -0.190 nan 8.280 nan 0.000 0.494 30 M N 5.483 124.609 119.600 -0.790 0.000 2.433 30 M HA 0.502 4.972 4.480 -0.017 0.000 0.290 30 M C -1.097 174.553 176.300 -1.085 0.000 1.173 30 M CA -0.656 54.171 55.300 -0.790 0.000 0.905 30 M CB 2.562 34.769 32.600 -0.654 0.000 1.692 30 M HN 0.701 nan 8.290 nan 0.000 0.462 31 S N 0.357 115.699 115.700 -0.597 0.000 2.625 31 S HA 0.789 5.249 4.470 -0.017 0.000 0.271 31 S C -2.233 172.289 174.600 -0.130 0.000 1.161 31 S CA -0.908 57.146 58.200 -0.243 0.000 0.820 31 S CB 1.537 64.521 63.200 -0.360 0.000 1.137 31 S HN 0.748 nan 8.310 nan 0.000 0.470 32 W N 0.147 121.503 121.300 0.093 0.000 2.785 32 W HA 0.732 5.383 4.660 -0.016 0.000 0.333 32 W C -1.347 175.107 176.519 -0.108 0.000 1.062 32 W CA -0.430 56.959 57.345 0.073 0.000 1.233 32 W CB 1.526 31.026 29.460 0.067 0.000 1.413 32 W HN 0.701 nan 8.180 nan 0.000 0.489 33 Y N 1.242 121.808 120.300 0.443 0.000 2.633 33 Y HA 0.684 5.224 4.550 -0.016 0.000 0.339 33 Y C 0.017 176.052 175.900 0.226 0.000 1.045 33 Y CA -1.557 56.721 58.100 0.296 0.000 1.098 33 Y CB 2.143 40.796 38.460 0.322 0.000 1.296 33 Y HN 0.339 nan 8.280 nan 0.000 0.494 34 R N 1.006 121.645 120.500 0.232 0.000 2.621 34 R HA 0.621 4.951 4.340 -0.017 0.000 0.284 34 R C -1.843 174.454 176.300 -0.005 0.000 0.998 34 R CA -1.051 54.958 56.100 -0.152 0.000 0.895 34 R CB 2.255 32.315 30.300 -0.399 0.000 1.195 34 R HN 0.691 nan 8.270 nan 0.000 0.450 35 Q N 2.392 122.162 119.800 -0.051 0.000 2.274 35 Q HA 0.247 4.577 4.340 -0.017 0.000 0.268 35 Q C -1.371 174.620 176.000 -0.014 0.000 1.015 35 Q CA -0.784 55.036 55.803 0.029 0.000 0.775 35 Q CB 2.117 30.935 28.738 0.133 0.000 1.256 35 Q HN 0.659 nan 8.270 nan 0.000 0.442 36 D N 4.096 124.496 120.400 -0.000 0.000 2.354 36 D HA 0.275 4.904 4.640 -0.017 0.000 0.247 36 D C -2.361 173.954 176.300 0.026 0.000 1.138 36 D CA -1.572 52.434 54.000 0.010 0.000 0.958 36 D CB 0.766 41.580 40.800 0.024 0.000 1.144 36 D HN 0.338 nan 8.370 nan 0.000 0.458 37 P HA 0.121 nan 4.420 nan 0.000 0.257 37 P C 0.680 178.002 177.300 0.037 0.000 1.189 37 P CA 0.689 63.816 63.100 0.043 0.000 0.780 37 P CB 0.166 31.901 31.700 0.059 0.000 0.772 38 G N 2.171 110.987 108.800 0.027 0.000 2.148 38 G HA2 -0.226 3.724 3.960 -0.017 0.000 0.254 38 G HA3 -0.226 3.724 3.960 -0.017 0.000 0.254 38 G C 0.129 175.035 174.900 0.010 0.000 0.981 38 G CA -0.239 44.871 45.100 0.017 0.000 0.670 38 G HN 0.368 nan 8.290 nan 0.000 0.528 39 M N 0.018 119.625 119.600 0.011 0.000 2.811 39 M HA 0.678 5.148 4.480 -0.017 0.000 0.303 39 M C 1.128 177.427 176.300 -0.002 0.000 1.227 39 M CA -0.514 54.791 55.300 0.009 0.000 0.874 39 M CB 0.480 33.092 32.600 0.019 0.000 1.681 39 M HN 0.293 nan 8.290 nan 0.000 0.500 40 G N 0.400 109.199 108.800 -0.001 0.000 2.562 40 G HA2 0.562 4.512 3.960 -0.017 0.000 0.275 40 G HA3 0.562 4.512 3.960 -0.017 0.000 0.275 40 G C -0.582 174.322 174.900 0.007 0.000 1.196 40 G CA -0.724 44.368 45.100 -0.014 0.000 0.908 40 G HN 0.575 nan 8.290 nan 0.000 0.524 41 L N 0.452 121.663 121.223 -0.019 0.000 2.380 41 L HA 0.374 4.704 4.340 -0.017 0.000 0.273 41 L C 0.689 177.670 176.870 0.186 0.000 1.138 41 L CA -0.013 54.844 54.840 0.028 0.000 0.832 41 L CB 0.684 42.603 42.059 -0.234 0.000 1.124 41 L HN 0.389 nan 8.230 nan 0.000 0.454 42 R N 3.157 123.842 120.500 0.308 0.000 2.561 42 R HA 0.454 4.783 4.340 -0.017 0.000 0.297 42 R C -1.216 175.249 176.300 0.275 0.000 0.969 42 R CA -1.137 55.116 56.100 0.255 0.000 0.879 42 R CB 2.284 32.661 30.300 0.129 0.000 1.178 42 R HN 0.312 nan 8.270 nan 0.000 0.445 43 L N 3.935 125.228 121.223 0.117 0.000 2.331 43 L HA 0.245 4.574 4.340 -0.017 0.000 0.278 43 L C 0.615 177.431 176.870 -0.091 0.000 1.106 43 L CA 0.474 55.210 54.840 -0.173 0.000 0.824 43 L CB 0.632 42.572 42.059 -0.200 0.000 1.142 43 L HN 0.706 nan 8.230 nan 0.000 0.443 44 I N 3.273 123.774 120.570 -0.115 0.000 2.594 44 I HA 0.101 4.261 4.170 -0.017 0.000 0.237 44 I C 0.423 176.368 176.117 -0.288 0.000 1.071 44 I CA 0.059 61.241 61.300 -0.197 0.000 1.427 44 I CB -0.067 37.775 38.000 -0.263 0.000 1.218 44 I HN 0.528 nan 8.210 nan 0.000 0.444 45 H N -1.466 117.687 119.070 0.138 0.000 2.960 45 H HA 0.486 5.032 4.556 -0.017 0.000 0.338 45 H C -1.598 173.962 175.328 0.387 0.000 1.261 45 H CA -0.503 55.684 56.048 0.231 0.000 1.136 45 H CB 2.398 32.274 29.762 0.189 0.000 1.875 45 H HN 0.114 nan 8.280 nan 0.000 0.550 46 Y N -1.535 118.946 120.300 0.302 0.000 2.764 46 Y HA 0.589 5.129 4.550 -0.017 0.000 0.331 46 Y C -1.281 174.508 175.900 -0.184 0.000 1.280 46 Y CA -0.857 57.203 58.100 -0.067 0.000 1.065 46 Y CB 1.681 39.980 38.460 -0.269 0.000 1.319 46 Y HN 0.557 nan 8.280 nan 0.000 0.453 47 S N -0.028 115.356 115.700 -0.527 0.000 2.535 47 S HA 0.450 4.910 4.470 -0.017 0.000 0.272 47 S C -0.689 173.744 174.600 -0.279 0.000 1.149 47 S CA -0.153 57.781 58.200 -0.444 0.000 0.888 47 S CB 1.396 64.285 63.200 -0.519 0.000 1.110 47 S HN 1.708 nan 8.310 nan 0.000 0.463 48 V N 1.254 121.111 119.914 -0.096 0.000 3.542 48 V HA 0.787 4.897 4.120 -0.017 0.000 0.296 48 V C 0.749 176.848 176.094 0.009 0.000 1.364 48 V CA 0.695 63.022 62.300 0.045 0.000 1.118 48 V CB -0.429 31.468 31.823 0.122 0.000 0.972 48 V HN 1.334 nan 8.190 nan 0.000 0.430 49 G N -0.754 108.018 108.800 -0.046 0.000 2.340 49 G HA2 0.547 4.497 3.960 -0.017 0.000 0.300 49 G HA3 0.547 4.497 3.960 -0.017 0.000 0.300 49 G C -0.571 174.314 174.900 -0.025 0.000 1.488 49 G CA -0.346 44.741 45.100 -0.022 0.000 0.878 49 G HN 1.008 nan 8.290 nan 0.000 0.618 50 A N -0.607 122.208 122.820 -0.008 0.000 2.520 50 A HA 0.619 4.929 4.320 -0.017 0.000 0.245 50 A C 1.682 179.268 177.584 0.004 0.000 1.072 50 A CA 1.800 53.839 52.037 0.005 0.000 0.761 50 A CB -0.062 18.943 19.000 0.009 0.000 1.004 50 A HN 2.897 nan 8.150 nan 0.000 0.499 51 G N 0.620 109.425 108.800 0.009 0.000 2.176 51 G HA2 -0.038 3.912 3.960 -0.017 0.000 0.232 51 G HA3 -0.038 3.912 3.960 -0.017 0.000 0.232 51 G C 0.370 175.268 174.900 -0.003 0.000 0.986 51 G CA 0.749 45.851 45.100 0.004 0.000 0.643 51 G HN 1.946 nan 8.290 nan 0.000 0.522 52 T N -0.223 114.326 114.554 -0.009 0.000 2.894 52 T HA 0.786 5.126 4.350 -0.017 0.000 0.309 52 T C -0.360 174.315 174.700 -0.042 0.000 1.208 52 T CA 1.253 63.337 62.100 -0.027 0.000 1.016 52 T CB 1.960 70.807 68.868 -0.035 0.000 1.192 52 T HN 1.449 nan 8.240 nan 0.000 0.491 53 T N 0.565 115.082 114.554 -0.061 0.000 2.816 53 T HA 0.775 5.115 4.350 -0.017 0.000 0.299 53 T C -1.939 172.665 174.700 -0.160 0.000 1.230 53 T CA -0.812 61.240 62.100 -0.080 0.000 1.007 53 T CB 2.200 71.088 68.868 0.033 0.000 1.289 53 T HN 0.509 nan 8.240 nan 0.000 0.508 54 D N 0.310 120.557 120.400 -0.254 0.000 2.602 54 D HA 0.310 4.940 4.640 -0.017 0.000 0.236 54 D C -0.875 175.418 176.300 -0.012 0.000 1.209 54 D CA -0.537 53.296 54.000 -0.280 0.000 0.831 54 D CB 2.555 42.893 40.800 -0.771 0.000 1.478 54 D HN 0.629 nan 8.370 nan 0.000 0.438 55 Q N 0.241 120.100 119.800 0.099 0.000 2.259 55 Q HA 0.578 4.907 4.340 -0.017 0.000 0.249 55 Q C 0.463 176.558 176.000 0.157 0.000 0.914 55 Q CA -0.561 55.315 55.803 0.123 0.000 0.904 55 Q CB 1.836 30.625 28.738 0.084 0.000 1.213 55 Q HN 0.536 nan 8.270 nan 0.000 0.428 56 G N 0.466 109.307 108.800 0.070 0.000 2.945 56 G HA2 -0.010 3.940 3.960 -0.017 0.000 0.156 56 G HA3 -0.010 3.940 3.960 -0.017 0.000 0.156 56 G C 0.406 175.325 174.900 0.031 0.000 1.375 56 G CA -0.168 44.988 45.100 0.094 0.000 1.039 56 G HN 0.779 nan 8.290 nan 0.000 0.586 57 E N -1.355 118.857 120.200 0.020 0.000 2.106 57 E HA -0.063 4.277 4.350 -0.017 0.000 0.192 57 E C 0.737 177.351 176.600 0.023 0.000 0.984 57 E CA 1.112 57.530 56.400 0.031 0.000 0.806 57 E CB 0.034 29.763 29.700 0.048 0.000 0.750 57 E HN 0.275 nan 8.360 nan 0.000 0.458 58 V N -1.064 118.850 119.914 0.001 0.000 2.383 58 V HA 0.353 4.462 4.120 -0.017 0.000 0.264 58 V C -2.242 173.854 176.094 0.003 0.000 1.001 58 V CA -1.299 61.022 62.300 0.035 0.000 0.828 58 V CB 1.140 33.018 31.823 0.092 0.000 1.069 58 V HN 0.020 nan 8.190 nan 0.000 0.451 59 P HA 0.021 nan 4.420 nan 0.000 0.230 59 P C 0.398 177.802 177.300 0.174 0.000 1.168 59 P CA 0.340 63.327 63.100 -0.189 0.000 0.793 59 P CB 0.228 31.821 31.700 -0.179 0.000 0.851 60 N N 0.733 119.518 118.700 0.142 0.000 2.411 60 N HA 0.172 4.902 4.740 -0.017 0.000 0.261 60 N C 1.172 176.672 175.510 -0.017 0.000 1.248 60 N CA 0.897 53.999 53.050 0.086 0.000 0.885 60 N CB -0.072 38.444 38.487 0.048 0.000 1.062 60 N HN 0.127 nan 8.380 nan 0.000 0.471 61 G N 1.526 110.257 108.800 -0.116 0.000 2.195 61 G HA2 -0.274 3.676 3.960 -0.017 0.000 0.246 61 G HA3 -0.274 3.676 3.960 -0.017 0.000 0.246 61 G C -0.637 173.952 174.900 -0.519 0.000 0.984 61 G CA -0.042 44.844 45.100 -0.357 0.000 0.633 61 G HN 0.586 nan 8.290 nan 0.000 0.525 62 Y N 0.385 120.724 120.300 0.064 0.000 2.509 62 Y HA 0.682 5.222 4.550 -0.016 0.000 0.341 62 Y C 0.415 176.351 175.900 0.060 0.000 1.038 62 Y CA -1.085 57.048 58.100 0.055 0.000 1.089 62 Y CB 1.682 40.221 38.460 0.133 0.000 1.241 62 Y HN 0.175 nan 8.280 nan 0.000 0.468 63 N N 0.380 119.089 118.700 0.014 0.000 2.264 63 N HA 0.722 5.452 4.740 -0.017 0.000 0.288 63 N C -1.885 173.423 175.510 -0.337 0.000 1.094 63 N CA -0.896 52.027 53.050 -0.212 0.000 0.817 63 N CB 2.924 41.326 38.487 -0.142 0.000 1.604 63 N HN 0.400 nan 8.380 nan 0.000 0.473 64 V N -1.114 118.526 119.914 -0.457 0.000 3.078 64 V HA 0.909 5.019 4.120 -0.017 0.000 0.311 64 V C -0.370 175.567 176.094 -0.263 0.000 1.138 64 V CA -0.732 61.303 62.300 -0.441 0.000 1.007 64 V CB 1.543 32.999 31.823 -0.611 0.000 1.045 64 V HN 0.762 nan 8.190 nan 0.000 0.432 65 S N 1.694 117.275 115.700 -0.198 0.000 2.599 65 S HA 0.905 5.365 4.470 -0.017 0.000 0.287 65 S C -0.612 174.042 174.600 0.091 0.000 1.105 65 S CA -0.889 57.283 58.200 -0.047 0.000 0.899 65 S CB 2.418 65.587 63.200 -0.051 0.000 1.100 65 S HN 1.217 nan 8.310 nan 0.000 0.482 66 R N 0.908 121.481 120.500 0.122 0.000 2.754 66 R HA 0.360 4.690 4.340 -0.017 0.000 0.255 66 R C 0.597 176.941 176.300 0.073 0.000 1.723 66 R CA 0.425 56.626 56.100 0.168 0.000 1.596 66 R CB -0.073 30.342 30.300 0.192 0.000 1.424 66 R HN 0.830 nan 8.270 nan 0.000 0.662 67 S N -1.437 114.295 115.700 0.052 0.000 2.461 67 S HA 0.009 4.468 4.470 -0.017 0.000 0.228 67 S C 0.853 175.468 174.600 0.025 0.000 1.005 67 S CA 0.818 59.034 58.200 0.028 0.000 0.942 67 S CB 0.007 63.217 63.200 0.017 0.000 0.776 67 S HN 0.532 nan 8.310 nan 0.000 0.514 68 T N -2.291 112.283 114.554 0.034 0.000 2.883 68 T HA 0.601 4.941 4.350 -0.017 0.000 0.296 68 T C 0.602 175.316 174.700 0.023 0.000 1.117 68 T CA -0.833 61.281 62.100 0.023 0.000 1.006 68 T CB 1.223 70.102 68.868 0.018 0.000 1.191 68 T HN 0.044 nan 8.240 nan 0.000 0.508 69 I N 0.251 120.827 120.570 0.009 0.000 2.546 69 I HA -0.022 4.138 4.170 -0.017 0.000 0.255 69 I C 1.866 177.977 176.117 -0.009 0.000 1.163 69 I CA 1.265 62.563 61.300 -0.003 0.000 1.457 69 I CB 0.016 38.012 38.000 -0.006 0.000 1.092 69 I HN 0.742 nan 8.210 nan 0.000 0.434 70 E N 0.726 120.925 120.200 -0.003 0.000 2.152 70 E HA -0.046 4.294 4.350 -0.017 0.000 0.192 70 E C -0.115 176.497 176.600 0.020 0.000 0.983 70 E CA 0.717 57.113 56.400 -0.007 0.000 0.818 70 E CB 0.025 29.720 29.700 -0.008 0.000 0.758 70 E HN 0.433 nan 8.360 nan 0.000 0.467 71 D N -1.099 119.334 120.400 0.055 0.000 2.342 71 D HA 0.303 4.933 4.640 -0.017 0.000 0.243 71 D C -1.153 175.280 176.300 0.221 0.000 1.019 71 D CA -0.568 53.496 54.000 0.106 0.000 0.864 71 D CB 1.431 42.278 40.800 0.079 0.000 1.315 71 D HN -0.104 nan 8.370 nan 0.000 0.468 72 F N 2.478 122.460 119.950 0.052 0.000 2.971 72 F HA 0.262 4.778 4.527 -0.018 0.000 0.373 72 F C -2.660 173.323 175.800 0.305 0.000 1.288 72 F CA -2.039 56.025 58.000 0.107 0.000 1.204 72 F CB 1.165 40.181 39.000 0.027 0.000 1.852 72 F HN -0.016 nan 8.300 nan 0.000 0.624 73 P HA 0.245 nan 4.420 nan 0.000 0.272 73 P C -1.214 175.895 177.300 -0.318 0.000 1.230 73 P CA -0.277 62.796 63.100 -0.045 0.000 0.788 73 P CB 2.035 33.690 31.700 -0.076 0.000 0.949 74 L N 1.928 122.858 121.223 -0.488 0.000 2.385 74 L HA 0.649 4.979 4.340 -0.017 0.000 0.273 74 L C -0.514 176.066 176.870 -0.483 0.000 0.990 74 L CA -0.817 53.569 54.840 -0.757 0.000 0.821 74 L CB 1.730 42.821 42.059 -1.613 0.000 1.279 74 L HN 0.243 nan 8.230 nan 0.000 0.412 75 R N 3.753 124.060 120.500 -0.322 0.000 2.534 75 R HA 0.742 5.072 4.340 -0.017 0.000 0.301 75 R C -1.887 174.323 176.300 -0.150 0.000 0.961 75 R CA -0.458 55.511 56.100 -0.218 0.000 0.871 75 R CB 1.128 31.324 30.300 -0.174 0.000 1.170 75 R HN 0.584 nan 8.270 nan 0.000 0.446 76 L N 5.856 126.975 121.223 -0.173 0.000 2.272 76 L HA 0.281 4.610 4.340 -0.017 0.000 0.289 76 L C 0.787 177.561 176.870 -0.160 0.000 1.032 76 L CA -0.236 54.488 54.840 -0.193 0.000 0.810 76 L CB 1.383 43.324 42.059 -0.198 0.000 1.205 76 L HN 0.600 nan 8.230 nan 0.000 0.422 77 L N 0.779 121.905 121.223 -0.162 0.000 2.044 77 L HA 0.071 4.401 4.340 -0.017 0.000 0.205 77 L C 0.937 177.748 176.870 -0.098 0.000 1.075 77 L CA 1.192 55.963 54.840 -0.116 0.000 0.747 77 L CB -0.564 41.434 42.059 -0.102 0.000 0.903 77 L HN 0.701 nan 8.230 nan 0.000 0.435 78 S N -0.516 115.119 115.700 -0.108 0.000 2.673 78 S HA 0.628 5.088 4.470 -0.017 0.000 0.256 78 S C -0.317 174.233 174.600 -0.084 0.000 1.141 78 S CA -0.692 57.461 58.200 -0.078 0.000 1.109 78 S CB 0.721 63.884 63.200 -0.062 0.000 1.101 78 S HN 0.272 nan 8.310 nan 0.000 0.471 79 A N 3.546 126.324 122.820 -0.070 0.000 2.546 79 A HA 0.603 4.912 4.320 -0.017 0.000 0.243 79 A C 0.651 178.221 177.584 -0.024 0.000 1.063 79 A CA 0.482 52.488 52.037 -0.053 0.000 0.757 79 A CB -0.160 18.821 19.000 -0.032 0.000 0.991 79 A HN 1.414 nan 8.150 nan 0.000 0.503 80 A N 4.061 126.873 122.820 -0.014 0.000 2.401 80 A HA 0.765 5.074 4.320 -0.017 0.000 0.310 80 A C -1.832 175.778 177.584 0.044 0.000 1.075 80 A CA -1.766 50.276 52.037 0.009 0.000 0.746 80 A CB 1.050 20.047 19.000 -0.006 0.000 1.277 80 A HN 0.479 nan 8.150 nan 0.000 0.425 81 P HA -0.221 nan 4.420 nan 0.000 0.217 81 P C 1.564 178.917 177.300 0.087 0.000 1.148 81 P CA 2.302 65.450 63.100 0.079 0.000 0.834 81 P CB 0.135 31.880 31.700 0.074 0.000 0.783 82 S N -1.417 114.327 115.700 0.074 0.000 2.474 82 S HA -0.142 4.318 4.470 -0.017 0.000 0.235 82 S C 1.738 176.406 174.600 0.113 0.000 0.997 82 S CA 0.722 58.971 58.200 0.082 0.000 0.949 82 S CB -0.954 62.285 63.200 0.064 0.000 0.766 82 S HN 0.284 nan 8.310 nan 0.000 0.517 83 Q N 0.984 120.862 119.800 0.129 0.000 2.425 83 Q HA 0.129 4.459 4.340 -0.017 0.000 0.204 83 Q C -0.164 175.998 176.000 0.270 0.000 0.933 83 Q CA 0.192 56.128 55.803 0.222 0.000 0.939 83 Q CB -0.060 28.781 28.738 0.172 0.000 1.044 83 Q HN 0.408 nan 8.270 nan 0.000 0.513 84 T N 1.124 115.788 114.554 0.183 0.000 2.792 84 T HA 0.155 4.495 4.350 -0.017 0.000 0.286 84 T C -0.139 174.640 174.700 0.132 0.000 0.970 84 T CA 0.333 62.537 62.100 0.174 0.000 1.187 84 T CB 0.341 69.294 68.868 0.142 0.000 0.915 84 T HN 0.090 nan 8.240 nan 0.000 0.529 85 S N 2.371 118.142 115.700 0.119 0.000 2.669 85 S HA 0.480 4.940 4.470 -0.017 0.000 0.266 85 S C -1.618 172.893 174.600 -0.147 0.000 1.149 85 S CA -0.774 57.377 58.200 -0.081 0.000 0.842 85 S CB 0.835 63.856 63.200 -0.298 0.000 1.160 85 S HN 0.365 nan 8.310 nan 0.000 0.487 86 V N 2.783 122.529 119.914 -0.280 0.000 2.370 86 V HA 0.494 4.604 4.120 -0.017 0.000 0.283 86 V C -1.453 174.367 176.094 -0.457 0.000 1.023 86 V CA -0.339 61.779 62.300 -0.304 0.000 0.857 86 V CB 0.654 32.322 31.823 -0.260 0.000 0.985 86 V HN 0.739 nan 8.190 nan 0.000 0.443 87 Y N 4.876 125.038 120.300 -0.231 0.000 2.353 87 Y HA 0.595 5.134 4.550 -0.018 0.000 0.340 87 Y C -0.254 175.646 175.900 -0.001 0.000 0.972 87 Y CA -0.599 57.499 58.100 -0.003 0.000 1.157 87 Y CB 0.972 39.462 38.460 0.050 0.000 1.157 87 Y HN 0.498 nan 8.280 nan 0.000 0.495 88 F N 2.315 122.545 119.950 0.466 0.000 2.458 88 F HA 0.457 4.973 4.527 -0.019 0.000 0.336 88 F C 0.097 176.008 175.800 0.186 0.000 1.114 88 F CA -0.988 57.218 58.000 0.344 0.000 0.987 88 F CB 1.062 40.289 39.000 0.377 0.000 1.130 88 F HN 0.423 nan 8.300 nan 0.000 0.458 89 c N 3.578 122.139 118.600 -0.065 0.000 2.365 89 c HA 0.930 5.490 4.570 -0.017 0.000 0.351 89 c C -0.305 173.611 174.090 -0.290 0.000 1.240 89 c CA -0.223 55.719 56.329 -0.643 0.000 2.062 89 c CB -0.541 41.321 42.510 -1.079 0.000 2.387 89 c HN 0.935 nan 8.230 nan 0.000 0.537 90 A N 4.535 127.139 122.820 -0.360 0.000 2.437 90 A HA 0.759 5.069 4.320 -0.017 0.000 0.293 90 A C -0.353 177.063 177.584 -0.281 0.000 1.038 90 A CA -0.108 51.662 52.037 -0.445 0.000 0.708 90 A CB 1.306 19.736 19.000 -0.949 0.000 1.251 90 A HN 1.487 nan 8.150 nan 0.000 0.409 91 S N 1.148 116.732 115.700 -0.194 0.000 2.689 91 S HA 0.973 5.433 4.470 -0.017 0.000 0.306 91 S C -0.088 174.355 174.600 -0.262 0.000 1.104 91 S CA 0.124 58.234 58.200 -0.149 0.000 0.973 91 S CB 1.687 64.835 63.200 -0.088 0.000 1.121 91 S HN 2.384 nan 8.310 nan 0.000 0.523 92 S N -0.458 114.975 115.700 -0.446 0.000 2.627 92 S HA 0.526 4.986 4.470 -0.017 0.000 0.268 92 S C -1.843 172.517 174.600 -0.399 0.000 1.130 92 S CA -0.960 56.825 58.200 -0.693 0.000 0.819 92 S CB -0.257 62.801 63.200 -0.237 0.000 1.100 92 S HN 0.688 nan 8.310 nan 0.000 0.465 93 Y N 0.505 120.780 120.300 -0.042 0.000 2.300 93 Y HA 0.540 5.079 4.550 -0.018 0.000 0.328 93 Y C 0.614 176.529 175.900 0.026 0.000 1.270 93 Y CA -0.792 57.389 58.100 0.136 0.000 1.352 93 Y CB 0.696 39.259 38.460 0.172 0.000 1.286 93 Y HN 0.564 nan 8.280 nan 0.000 0.536 94 L N 2.729 124.086 121.223 0.223 0.000 2.959 94 L HA 0.535 4.865 4.340 -0.017 0.000 0.236 94 L C 0.370 177.293 176.870 0.087 0.000 1.296 94 L CA -0.131 54.767 54.840 0.097 0.000 1.047 94 L CB -0.594 41.520 42.059 0.090 0.000 1.395 94 L HN 0.889 nan 8.230 nan 0.000 0.492 95 G N -0.770 108.085 108.800 0.092 0.000 2.323 95 G HA2 0.080 4.030 3.960 -0.017 0.000 0.291 95 G HA3 0.080 4.030 3.960 -0.017 0.000 0.291 95 G C -0.600 174.320 174.900 0.033 0.000 1.278 95 G CA -0.052 45.071 45.100 0.038 0.000 0.860 95 G HN 0.368 nan 8.290 nan 0.000 0.504 96 N N -2.548 116.134 118.700 -0.030 0.000 1.192 96 N HA -0.366 4.364 4.740 -0.017 0.000 0.127 96 N C 1.841 177.358 175.510 0.012 0.000 0.811 96 N CA 3.842 56.867 53.050 -0.043 0.000 0.897 96 N CB -1.185 37.222 38.487 -0.134 0.000 1.110 96 N HN 1.354 nan 8.380 nan 0.000 0.573 97 T N -2.295 112.291 114.554 0.053 0.000 3.043 97 T HA 0.309 4.649 4.350 -0.017 0.000 0.263 97 T C 1.545 176.265 174.700 0.032 0.000 1.094 97 T CA 1.553 63.678 62.100 0.041 0.000 1.127 97 T CB -0.209 68.690 68.868 0.052 0.000 0.905 97 T HN 1.495 nan 8.240 nan 0.000 0.490 98 G N 1.559 110.405 108.800 0.077 0.000 2.160 98 G HA2 -0.284 3.665 3.960 -0.017 0.000 0.251 98 G HA3 -0.284 3.665 3.960 -0.017 0.000 0.251 98 G C -0.208 174.672 174.900 -0.033 0.000 1.008 98 G CA 0.308 45.420 45.100 0.020 0.000 0.724 98 G HN 0.900 nan 8.290 nan 0.000 0.514 99 E N -0.376 119.828 120.200 0.006 0.000 2.384 99 E HA 0.365 4.704 4.350 -0.017 0.000 0.266 99 E C 0.139 176.623 176.600 -0.193 0.000 1.012 99 E CA -0.727 55.600 56.400 -0.121 0.000 0.901 99 E CB 0.311 29.910 29.700 -0.169 0.000 0.967 99 E HN 0.212 nan 8.360 nan 0.000 0.435 100 L N 5.409 126.481 121.223 -0.252 0.000 2.292 100 L HA 0.322 4.652 4.340 -0.017 0.000 0.284 100 L C -1.253 175.421 176.870 -0.325 0.000 1.065 100 L CA 0.133 54.843 54.840 -0.217 0.000 0.806 100 L CB 0.560 42.542 42.059 -0.129 0.000 1.175 100 L HN 0.461 nan 8.230 nan 0.000 0.431 101 F N 5.264 125.097 119.950 -0.197 0.000 2.382 101 F HA 0.407 4.922 4.527 -0.021 0.000 0.361 101 F C -0.336 175.377 175.800 -0.145 0.000 1.109 101 F CA -0.377 57.572 58.000 -0.086 0.000 1.031 101 F CB 0.670 39.635 39.000 -0.058 0.000 1.234 101 F HN 0.222 nan 8.300 nan 0.000 0.445 102 F N 1.515 121.498 119.950 0.055 0.000 2.384 102 F HA 0.556 5.072 4.527 -0.018 0.000 0.338 102 F C 1.125 176.972 175.800 0.078 0.000 1.103 102 F CA -0.436 57.579 58.000 0.025 0.000 1.157 102 F CB 0.895 39.829 39.000 -0.110 0.000 1.167 102 F HN 0.505 nan 8.300 nan 0.000 0.529 103 G N 1.594 110.553 108.800 0.266 0.000 2.588 103 G HA2 0.148 4.098 3.960 -0.017 0.000 0.281 103 G HA3 0.148 4.098 3.960 -0.017 0.000 0.281 103 G C 0.517 175.593 174.900 0.293 0.000 1.236 103 G CA -0.447 44.775 45.100 0.203 0.000 0.969 103 G HN 0.772 nan 8.290 nan 0.000 0.504 104 E N -0.427 119.886 120.200 0.189 0.000 2.333 104 E HA 0.161 4.500 4.350 -0.017 0.000 0.198 104 E C 1.272 177.977 176.600 0.174 0.000 1.007 104 E CA 0.736 57.239 56.400 0.172 0.000 0.845 104 E CB -0.064 29.682 29.700 0.078 0.000 0.766 104 E HN 0.898 nan 8.360 nan 0.000 0.507 105 G N 0.297 109.142 108.800 0.074 0.000 2.675 105 G HA2 -0.146 3.803 3.960 -0.017 0.000 0.686 105 G HA3 -0.146 3.803 3.960 -0.017 0.000 0.686 105 G C -0.622 174.067 174.900 -0.351 0.000 1.215 105 G CA -0.511 44.335 45.100 -0.423 0.000 0.777 105 G HN 0.048 nan 8.290 nan 0.000 0.638 106 S N 1.172 116.661 115.700 -0.352 0.000 2.605 106 S HA 0.654 5.114 4.470 -0.017 0.000 0.308 106 S C 0.032 174.444 174.600 -0.312 0.000 1.113 106 S CA -0.805 57.224 58.200 -0.285 0.000 1.049 106 S CB 1.783 64.942 63.200 -0.069 0.000 1.001 106 S HN 0.705 nan 8.310 nan 0.000 0.480 107 R N 3.678 123.862 120.500 -0.527 0.000 2.198 107 R HA 0.381 4.711 4.340 -0.017 0.000 0.339 107 R C -1.401 174.764 176.300 -0.226 0.000 1.020 107 R CA -0.558 55.303 56.100 -0.399 0.000 0.864 107 R CB 0.073 29.982 30.300 -0.651 0.000 1.105 107 R HN 0.499 nan 8.270 nan 0.000 0.463 108 L N 3.525 124.764 121.223 0.026 0.000 2.322 108 L HA 0.462 4.792 4.340 -0.017 0.000 0.281 108 L C -0.095 176.893 176.870 0.197 0.000 1.014 108 L CA -0.366 54.537 54.840 0.105 0.000 0.815 108 L CB 2.062 44.202 42.059 0.135 0.000 1.247 108 L HN 0.485 nan 8.230 nan 0.000 0.421 109 T N 2.818 117.504 114.554 0.220 0.000 2.864 109 T HA 0.431 4.771 4.350 -0.017 0.000 0.299 109 T C -0.156 174.632 174.700 0.147 0.000 1.011 109 T CA -0.329 61.884 62.100 0.189 0.000 0.975 109 T CB 1.827 70.781 68.868 0.145 0.000 0.962 109 T HN 0.180 nan 8.240 nan 0.000 0.448 110 V N 5.525 125.518 119.914 0.131 0.000 2.364 110 V HA 0.440 4.549 4.120 -0.017 0.000 0.272 110 V C -0.436 175.732 176.094 0.122 0.000 1.036 110 V CA -0.709 61.656 62.300 0.107 0.000 0.880 110 V CB 0.713 32.587 31.823 0.085 0.000 0.991 110 V HN 0.606 nan 8.190 nan 0.000 0.460 111 L N 3.640 124.938 121.223 0.125 0.000 2.334 111 L HA 0.532 4.862 4.340 -0.017 0.000 0.273 111 L C 1.117 178.052 176.870 0.109 0.000 1.013 111 L CA -0.160 54.768 54.840 0.146 0.000 0.816 111 L CB 1.493 43.667 42.059 0.191 0.000 1.278 111 L HN 0.580 nan 8.230 nan 0.000 0.431 112 E N 0.334 120.595 120.200 0.101 0.000 2.076 112 E HA -0.072 4.268 4.350 -0.017 0.000 0.190 112 E C -0.271 176.370 176.600 0.070 0.000 0.979 112 E CA 1.013 57.456 56.400 0.072 0.000 0.807 112 E CB 0.305 30.041 29.700 0.060 0.000 0.761 112 E HN 0.562 nan 8.360 nan 0.000 0.454 113 D N -1.008 119.443 120.400 0.086 0.000 2.696 113 D HA 0.153 4.783 4.640 -0.017 0.000 0.251 113 D C 0.108 176.480 176.300 0.120 0.000 1.188 113 D CA -0.343 53.705 54.000 0.080 0.000 0.876 113 D CB 1.240 42.073 40.800 0.055 0.000 1.334 113 D HN 0.058 nan 8.370 nan 0.000 0.540 114 L N 3.091 124.394 121.223 0.132 0.000 2.650 114 L HA 0.106 4.436 4.340 -0.017 0.000 0.235 114 L C 1.669 178.697 176.870 0.262 0.000 1.149 114 L CA 0.391 55.348 54.840 0.195 0.000 0.887 114 L CB -0.020 42.163 42.059 0.207 0.000 1.021 114 L HN 0.226 nan 8.230 nan 0.000 0.441 115 K N -0.158 120.336 120.400 0.157 0.000 2.487 115 K HA 0.034 4.344 4.320 -0.017 0.000 0.192 115 K C 0.954 177.574 176.600 0.032 0.000 1.027 115 K CA 0.154 56.501 56.287 0.100 0.000 1.054 115 K CB 0.119 32.600 32.500 -0.032 0.000 0.824 115 K HN 0.245 nan 8.250 nan 0.000 0.510 116 N N 0.608 119.358 118.700 0.084 0.000 2.336 116 N HA 0.005 4.735 4.740 -0.017 0.000 0.189 116 N C -0.369 175.257 175.510 0.192 0.000 1.113 116 N CA 0.211 53.329 53.050 0.113 0.000 0.858 116 N CB 0.575 39.102 38.487 0.065 0.000 0.970 116 N HN -0.116 nan 8.380 nan 0.000 0.471 117 V N 1.952 121.914 119.914 0.080 0.000 2.432 117 V HA 0.292 4.402 4.120 -0.017 0.000 0.271 117 V C -0.365 175.617 176.094 -0.187 0.000 1.046 117 V CA -0.122 62.280 62.300 0.171 0.000 0.945 117 V CB -0.108 31.803 31.823 0.147 0.000 0.992 117 V HN -0.050 nan 8.190 nan 0.000 0.471 118 F N 6.260 126.363 119.950 0.256 0.000 2.565 118 F HA 0.623 5.139 4.527 -0.018 0.000 0.313 118 F C -2.283 173.381 175.800 -0.227 0.000 1.091 118 F CA -2.302 55.735 58.000 0.062 0.000 0.915 118 F CB 2.681 41.730 39.000 0.083 0.000 1.208 118 F HN 0.309 nan 8.300 nan 0.000 0.453 119 P HA 0.338 nan 4.420 nan 0.000 0.280 119 P C -2.869 174.175 177.300 -0.426 0.000 1.272 119 P CA -2.001 60.499 63.100 -1.001 0.000 0.819 119 P CB 1.032 32.379 31.700 -0.588 0.000 1.122 120 P HA 0.324 nan 4.420 nan 0.000 0.278 120 P C -0.659 176.616 177.300 -0.043 0.000 1.258 120 P CA -0.251 62.822 63.100 -0.045 0.000 0.811 120 P CB 1.137 32.813 31.700 -0.041 0.000 1.063 121 E N -0.050 120.167 120.200 0.029 0.000 2.179 121 E HA 0.460 4.800 4.350 -0.017 0.000 0.275 121 E C -0.892 175.725 176.600 0.028 0.000 0.945 121 E CA -0.980 55.428 56.400 0.013 0.000 0.792 121 E CB 1.797 31.509 29.700 0.021 0.000 1.125 121 E HN 0.149 nan 8.360 nan 0.000 0.397 122 V N 1.601 121.514 119.914 -0.001 0.000 2.604 122 V HA 0.790 4.900 4.120 -0.017 0.000 0.305 122 V C -0.522 175.558 176.094 -0.022 0.000 1.043 122 V CA -0.677 61.620 62.300 -0.006 0.000 0.888 122 V CB 1.661 33.455 31.823 -0.049 0.000 0.995 122 V HN 0.784 nan 8.190 nan 0.000 0.429 123 A N 3.551 126.362 122.820 -0.016 0.000 2.515 123 A HA 0.908 5.218 4.320 -0.017 0.000 0.298 123 A C -1.415 176.098 177.584 -0.118 0.000 1.059 123 A CA -0.571 51.392 52.037 -0.122 0.000 0.698 123 A CB 2.139 21.020 19.000 -0.198 0.000 1.289 123 A HN 0.652 nan 8.150 nan 0.000 0.404 124 V N 1.750 121.533 119.914 -0.217 0.000 2.495 124 V HA 0.566 4.676 4.120 -0.017 0.000 0.298 124 V C -1.269 174.677 176.094 -0.246 0.000 1.031 124 V CA -0.278 61.994 62.300 -0.047 0.000 0.871 124 V CB 1.232 33.110 31.823 0.093 0.000 0.988 124 V HN 0.695 nan 8.190 nan 0.000 0.432 125 F N 2.136 122.127 119.950 0.069 0.000 2.436 125 F HA 0.498 5.015 4.527 -0.018 0.000 0.340 125 F C 0.760 176.529 175.800 -0.052 0.000 1.113 125 F CA -0.705 57.309 58.000 0.022 0.000 1.022 125 F CB 1.194 40.201 39.000 0.011 0.000 1.128 125 F HN 0.456 nan 8.300 nan 0.000 0.466 126 E N 3.508 123.742 120.200 0.056 0.000 2.373 126 E HA 0.234 4.573 4.350 -0.017 0.000 0.263 126 E C -2.248 174.181 176.600 -0.285 0.000 1.073 126 E CA -1.832 54.461 56.400 -0.179 0.000 0.894 126 E CB 0.207 29.903 29.700 -0.008 0.000 1.008 126 E HN 0.264 nan 8.360 nan 0.000 0.420 127 P HA -0.068 nan 4.420 nan 0.000 0.266 127 P C -0.577 176.575 177.300 -0.248 0.000 1.195 127 P CA 0.178 62.980 63.100 -0.498 0.000 0.768 127 P CB 0.605 31.806 31.700 -0.831 0.000 0.838 128 S N 1.375 116.993 115.700 -0.136 0.000 2.548 128 S HA 0.031 4.490 4.470 -0.017 0.000 0.277 128 S C 1.409 176.002 174.600 -0.011 0.000 1.315 128 S CA -0.435 57.739 58.200 -0.044 0.000 1.050 128 S CB 0.189 63.373 63.200 -0.027 0.000 0.918 128 S HN 0.544 nan 8.310 nan 0.000 0.497 129 E N 4.391 124.612 120.200 0.035 0.000 2.204 129 E HA -0.101 4.239 4.350 -0.017 0.000 0.195 129 E C 1.830 178.470 176.600 0.067 0.000 0.990 129 E CA 1.156 57.593 56.400 0.062 0.000 0.821 129 E CB -0.373 29.372 29.700 0.076 0.000 0.750 129 E HN 0.678 nan 8.360 nan 0.000 0.477 130 A N 1.645 124.513 122.820 0.081 0.000 1.972 130 A HA -0.232 4.078 4.320 -0.017 0.000 0.219 130 A C 2.145 179.865 177.584 0.228 0.000 1.169 130 A CA 1.539 53.675 52.037 0.165 0.000 0.635 130 A CB -0.500 18.583 19.000 0.137 0.000 0.810 130 A HN 0.439 nan 8.150 nan 0.000 0.446 131 E N -0.058 120.197 120.200 0.093 0.000 2.028 131 E HA -0.145 4.195 4.350 -0.017 0.000 0.191 131 E C 1.901 178.544 176.600 0.071 0.000 0.988 131 E CA 1.143 57.577 56.400 0.058 0.000 0.799 131 E CB -0.219 29.468 29.700 -0.022 0.000 0.755 131 E HN 0.641 nan 8.360 nan 0.000 0.447 132 I N 1.397 121.994 120.570 0.046 0.000 2.127 132 I HA -0.313 3.846 4.170 -0.017 0.000 0.241 132 I C 2.763 178.909 176.117 0.050 0.000 1.075 132 I CA 1.604 62.936 61.300 0.053 0.000 1.334 132 I CB -0.456 37.590 38.000 0.076 0.000 1.040 132 I HN 0.226 nan 8.210 nan 0.000 0.405 133 S N -0.356 115.363 115.700 0.031 0.000 2.402 133 S HA -0.221 4.238 4.470 -0.017 0.000 0.229 133 S C 1.775 176.307 174.600 -0.114 0.000 1.021 133 S CA 1.275 59.444 58.200 -0.052 0.000 0.974 133 S CB -0.668 62.467 63.200 -0.109 0.000 0.800 133 S HN 0.522 nan 8.310 nan 0.000 0.484 134 H N 1.197 120.272 119.070 0.008 0.000 2.431 134 H HA 0.144 4.690 4.556 -0.017 0.000 0.295 134 H C 2.546 177.875 175.328 0.001 0.000 1.038 134 H CA 1.674 57.723 56.048 0.003 0.000 1.360 134 H CB 0.109 29.869 29.762 -0.003 0.000 1.433 134 H HN 0.713 nan 8.280 nan 0.000 0.536 135 T N -3.207 111.417 114.554 0.117 0.000 2.969 135 T HA 0.074 4.414 4.350 -0.017 0.000 0.250 135 T C 0.808 175.533 174.700 0.042 0.000 1.021 135 T CA 0.128 62.265 62.100 0.063 0.000 1.003 135 T CB 0.441 69.332 68.868 0.038 0.000 1.040 135 T HN 0.300 nan 8.240 nan 0.000 0.492 136 Q N 0.203 120.030 119.800 0.045 0.000 2.493 136 Q HA -0.135 4.195 4.340 -0.017 0.000 0.260 136 Q C -0.641 175.389 176.000 0.050 0.000 0.905 136 Q CA 0.820 56.652 55.803 0.048 0.000 1.140 136 Q CB -1.556 27.207 28.738 0.042 0.000 1.435 136 Q HN 0.608 nan 8.270 nan 0.000 0.581 137 K N -0.362 120.058 120.400 0.033 0.000 2.395 137 K HA 0.876 5.186 4.320 -0.017 0.000 0.245 137 K C -1.008 175.583 176.600 -0.014 0.000 1.017 137 K CA -0.273 56.023 56.287 0.014 0.000 0.852 137 K CB 2.098 34.591 32.500 -0.011 0.000 1.311 137 K HN 0.093 nan 8.250 nan 0.000 0.452 138 A N 1.004 123.789 122.820 -0.059 0.000 2.429 138 A HA 0.463 4.772 4.320 -0.017 0.000 0.289 138 A C -1.141 176.291 177.584 -0.254 0.000 1.043 138 A CA -0.609 51.324 52.037 -0.173 0.000 0.722 138 A CB 1.412 20.287 19.000 -0.207 0.000 1.243 138 A HN 0.485 nan 8.150 nan 0.000 0.415 139 T N 3.385 117.776 114.554 -0.271 0.000 2.758 139 T HA 0.544 4.884 4.350 -0.017 0.000 0.285 139 T C -0.254 174.247 174.700 -0.330 0.000 0.981 139 T CA -0.095 61.841 62.100 -0.273 0.000 0.965 139 T CB 0.323 69.084 68.868 -0.179 0.000 0.927 139 T HN 0.402 nan 8.240 nan 0.000 0.448 140 L N 3.437 124.428 121.223 -0.385 0.000 2.360 140 L HA 0.693 5.022 4.340 -0.017 0.000 0.271 140 L C -0.152 176.666 176.870 -0.085 0.000 1.057 140 L CA -0.592 54.066 54.840 -0.305 0.000 0.803 140 L CB 1.249 43.074 42.059 -0.390 0.000 1.207 140 L HN 0.334 nan 8.230 nan 0.000 0.445 141 V N 0.567 120.564 119.914 0.139 0.000 2.638 141 V HA 0.395 4.505 4.120 -0.017 0.000 0.306 141 V C -0.729 175.637 176.094 0.454 0.000 1.052 141 V CA -0.700 61.761 62.300 0.268 0.000 0.885 141 V CB 1.938 33.842 31.823 0.135 0.000 0.999 141 V HN 0.903 nan 8.190 nan 0.000 0.424 142 c N 6.293 125.176 118.600 0.471 0.000 2.376 142 c HA 0.867 5.427 4.570 -0.017 0.000 0.335 142 c C -0.617 173.613 174.090 0.233 0.000 1.229 142 c CA -0.438 56.050 56.329 0.266 0.000 1.867 142 c CB 0.658 43.121 42.510 -0.079 0.000 2.319 142 c HN 0.834 nan 8.230 nan 0.000 0.515 143 L N 5.720 127.086 121.223 0.238 0.000 2.446 143 L HA 0.704 5.034 4.340 -0.017 0.000 0.268 143 L C -0.108 176.867 176.870 0.174 0.000 0.975 143 L CA 0.015 54.992 54.840 0.228 0.000 0.848 143 L CB 1.298 43.549 42.059 0.320 0.000 1.225 143 L HN 0.872 nan 8.230 nan 0.000 0.410 144 A N 3.132 126.056 122.820 0.173 0.000 2.260 144 A HA 0.814 5.123 4.320 -0.017 0.000 0.314 144 A C -0.111 177.672 177.584 0.331 0.000 1.257 144 A CA 0.042 52.199 52.037 0.199 0.000 0.871 144 A CB 0.415 19.493 19.000 0.131 0.000 1.166 144 A HN 0.716 nan 8.150 nan 0.000 0.522 145 T N -1.213 113.494 114.554 0.255 0.000 2.906 145 T HA 0.661 5.001 4.350 -0.017 0.000 0.295 145 T C 0.698 175.468 174.700 0.117 0.000 1.075 145 T CA -0.038 62.159 62.100 0.161 0.000 1.005 145 T CB 1.404 70.319 68.868 0.078 0.000 1.136 145 T HN 2.298 nan 8.240 nan 0.000 0.498 146 G N 1.209 109.987 108.800 -0.037 0.000 2.198 146 G HA2 -0.186 3.764 3.960 -0.017 0.000 0.260 146 G HA3 -0.186 3.764 3.960 -0.017 0.000 0.260 146 G C -0.149 174.764 174.900 0.021 0.000 1.025 146 G CA 0.372 45.414 45.100 -0.097 0.000 0.769 146 G HN 1.315 nan 8.290 nan 0.000 0.507 147 F N -1.285 118.733 119.950 0.112 0.000 2.399 147 F HA 0.827 5.345 4.527 -0.015 0.000 0.334 147 F C -0.233 175.835 175.800 0.446 0.000 1.097 147 F CA -2.426 55.679 58.000 0.174 0.000 1.076 147 F CB 1.165 40.212 39.000 0.079 0.000 1.162 147 F HN 0.128 nan 8.300 nan 0.000 0.495 148 Y N 4.232 124.848 120.300 0.526 0.000 2.390 148 Y HA 0.457 4.997 4.550 -0.016 0.000 0.324 148 Y C -2.902 173.275 175.900 0.462 0.000 1.151 148 Y CA -2.322 56.070 58.100 0.487 0.000 1.053 148 Y CB 2.272 40.965 38.460 0.388 0.000 1.277 148 Y HN 0.517 nan 8.280 nan 0.000 0.432 149 P HA 0.115 nan 4.420 nan 0.000 0.293 149 P C -0.647 176.532 177.300 -0.201 0.000 1.304 149 P CA -0.186 62.469 63.100 -0.741 0.000 0.767 149 P CB 0.900 32.023 31.700 -0.962 0.000 1.247 150 D N -0.001 120.209 120.400 -0.317 0.000 2.662 150 D HA -0.028 4.602 4.640 -0.017 0.000 0.228 150 D C -0.626 175.716 176.300 0.071 0.000 1.093 150 D CA 0.222 54.139 54.000 -0.138 0.000 1.075 150 D CB -1.252 39.269 40.800 -0.464 0.000 1.122 150 D HN 0.165 nan 8.370 nan 0.000 0.475 151 H N 1.282 120.385 119.070 0.054 0.000 2.418 151 H HA 0.316 4.862 4.556 -0.017 0.000 0.238 151 H C -0.129 175.060 175.328 -0.231 0.000 1.403 151 H CA -0.688 55.294 56.048 -0.109 0.000 1.419 151 H CB -0.067 29.545 29.762 -0.250 0.000 1.463 151 H HN 0.076 nan 8.280 nan 0.000 0.515 152 V N -0.757 119.123 119.914 -0.057 0.000 2.962 152 V HA 0.674 4.784 4.120 -0.017 0.000 0.313 152 V C -0.284 175.787 176.094 -0.039 0.000 1.099 152 V CA -0.985 61.227 62.300 -0.146 0.000 0.971 152 V CB 3.398 34.964 31.823 -0.428 0.000 1.028 152 V HN 0.365 nan 8.190 nan 0.000 0.430 153 E N 3.057 123.238 120.200 -0.031 0.000 2.283 153 E HA 0.511 4.851 4.350 -0.017 0.000 0.258 153 E C -1.371 175.225 176.600 -0.006 0.000 0.893 153 E CA -0.439 55.989 56.400 0.046 0.000 0.798 153 E CB 2.692 32.474 29.700 0.138 0.000 1.242 153 E HN 0.813 nan 8.360 nan 0.000 0.414 154 L N 2.634 123.851 121.223 -0.011 0.000 2.309 154 L HA 0.628 4.957 4.340 -0.017 0.000 0.282 154 L C -0.684 176.161 176.870 -0.041 0.000 1.036 154 L CA -0.129 54.675 54.840 -0.059 0.000 0.806 154 L CB 1.092 43.100 42.059 -0.086 0.000 1.220 154 L HN 0.649 nan 8.230 nan 0.000 0.429 155 S N 1.735 117.382 115.700 -0.088 0.000 2.607 155 S HA 0.618 5.077 4.470 -0.017 0.000 0.273 155 S C -1.748 172.733 174.600 -0.198 0.000 1.148 155 S CA -0.831 57.319 58.200 -0.083 0.000 0.833 155 S CB 1.072 64.281 63.200 0.015 0.000 1.130 155 S HN 0.607 nan 8.310 nan 0.000 0.470 156 W N 0.243 121.437 121.300 -0.176 0.000 2.587 156 W HA 0.653 5.300 4.660 -0.022 0.000 0.324 156 W C -1.640 174.689 176.519 -0.316 0.000 1.040 156 W CA -0.291 56.993 57.345 -0.102 0.000 1.222 156 W CB 1.422 30.837 29.460 -0.074 0.000 1.381 156 W HN 0.672 nan 8.180 nan 0.000 0.483 157 W N 3.750 125.151 121.300 0.168 0.000 2.393 157 W HA 0.558 5.215 4.660 -0.004 0.000 0.315 157 W C -1.056 175.476 176.519 0.021 0.000 1.009 157 W CA -0.877 56.503 57.345 0.058 0.000 1.313 157 W CB 1.072 30.532 29.460 -0.001 0.000 1.269 157 W HN -0.157 nan 8.180 nan 0.000 0.420 158 V N 5.242 125.252 119.914 0.159 0.000 2.333 158 V HA 0.189 4.299 4.120 -0.017 0.000 0.274 158 V C 0.158 176.271 176.094 0.032 0.000 1.028 158 V CA -0.789 61.526 62.300 0.025 0.000 0.851 158 V CB 0.797 32.663 31.823 0.070 0.000 1.000 158 V HN 0.680 nan 8.190 nan 0.000 0.456 159 N N 4.445 123.129 118.700 -0.027 0.000 2.756 159 N HA -0.193 4.537 4.740 -0.017 0.000 0.248 159 N C 1.158 176.744 175.510 0.128 0.000 1.062 159 N CA 1.321 54.395 53.050 0.041 0.000 0.696 159 N CB -1.190 37.306 38.487 0.016 0.000 0.946 159 N HN 1.419 nan 8.380 nan 0.000 0.548 160 G N -0.882 108.042 108.800 0.208 0.000 2.189 160 G HA2 -0.369 3.581 3.960 -0.017 0.000 0.267 160 G HA3 -0.369 3.581 3.960 -0.017 0.000 0.267 160 G C -0.074 175.057 174.900 0.384 0.000 0.975 160 G CA 1.181 46.417 45.100 0.227 0.000 0.644 160 G HN 0.811 nan 8.290 nan 0.000 0.537 161 K N 0.105 120.736 120.400 0.385 0.000 2.427 161 K HA 0.677 4.987 4.320 -0.017 0.000 0.252 161 K C -0.376 176.249 176.600 0.042 0.000 0.931 161 K CA -1.011 55.467 56.287 0.319 0.000 0.793 161 K CB 2.502 35.096 32.500 0.157 0.000 1.211 161 K HN 0.179 nan 8.250 nan 0.000 0.426 162 E N 2.287 122.178 120.200 -0.515 0.000 2.414 162 E HA 0.070 4.410 4.350 -0.017 0.000 0.263 162 E C -0.422 175.859 176.600 -0.532 0.000 1.000 162 E CA -0.563 55.194 56.400 -1.072 0.000 0.914 162 E CB 0.810 29.625 29.700 -1.474 0.000 0.948 162 E HN 0.484 nan 8.360 nan 0.000 0.444 163 V N 2.160 121.766 119.914 -0.513 0.000 2.864 163 V HA 0.419 4.528 4.120 -0.017 0.000 0.314 163 V C 0.024 175.824 176.094 -0.490 0.000 1.073 163 V CA -0.471 61.634 62.300 -0.324 0.000 0.956 163 V CB 1.840 33.578 31.823 -0.142 0.000 1.023 163 V HN 0.861 nan 8.190 nan 0.000 0.435 164 H N 0.640 119.664 119.070 -0.078 0.000 2.573 164 H HA 0.284 4.840 4.556 0.000 0.000 0.236 164 H C 1.307 176.600 175.328 -0.059 0.000 0.907 164 H CA 0.665 56.682 56.048 -0.052 0.000 1.058 164 H CB 0.809 30.542 29.762 -0.049 0.000 1.417 164 H HN 0.700 nan 8.280 nan 0.000 0.425 165 S N 0.115 115.840 115.700 0.042 0.000 2.560 165 S HA 0.263 4.723 4.470 -0.017 0.000 0.284 165 S C 1.387 175.941 174.600 -0.077 0.000 1.327 165 S CA 1.008 59.196 58.200 -0.021 0.000 1.055 165 S CB 0.119 63.294 63.200 -0.041 0.000 0.868 165 S HN 0.802 nan 8.310 nan 0.000 0.506 166 G N 2.491 111.243 108.800 -0.080 0.000 2.162 166 G HA2 -0.210 3.740 3.960 -0.017 0.000 0.260 166 G HA3 -0.210 3.740 3.960 -0.017 0.000 0.260 166 G C 0.000 174.809 174.900 -0.151 0.000 0.976 166 G CA 0.270 45.298 45.100 -0.119 0.000 0.655 166 G HN 1.021 nan 8.290 nan 0.000 0.533 167 V N -0.282 119.569 119.914 -0.106 0.000 2.581 167 V HA 0.733 4.843 4.120 -0.017 0.000 0.303 167 V C 0.215 176.314 176.094 0.008 0.000 1.041 167 V CA -0.369 61.879 62.300 -0.086 0.000 0.907 167 V CB 1.960 33.771 31.823 -0.020 0.000 0.994 167 V HN 0.678 nan 8.190 nan 0.000 0.442 168 C N 3.758 123.083 119.300 0.040 0.000 2.727 168 C HA 0.616 5.066 4.460 -0.017 0.000 0.369 168 C C 0.134 175.189 174.990 0.109 0.000 1.067 168 C CA -0.120 58.936 59.018 0.063 0.000 1.273 168 C CB 0.622 28.378 27.740 0.027 0.000 1.778 168 C HN 0.990 nan 8.230 nan 0.000 0.467 169 T N 4.165 118.795 114.554 0.127 0.000 2.902 169 T HA 0.337 4.677 4.350 -0.017 0.000 0.283 169 T C -0.416 174.346 174.700 0.103 0.000 1.009 169 T CA -0.194 61.988 62.100 0.138 0.000 1.051 169 T CB 0.948 69.902 68.868 0.143 0.000 0.999 169 T HN 0.651 nan 8.240 nan 0.000 0.474 170 D N 3.797 124.259 120.400 0.103 0.000 2.488 170 D HA 0.047 4.677 4.640 -0.017 0.000 0.238 170 D C -0.999 175.353 176.300 0.088 0.000 1.138 170 D CA -1.334 52.720 54.000 0.089 0.000 0.873 170 D CB 0.950 41.809 40.800 0.099 0.000 1.183 170 D HN 0.280 nan 8.370 nan 0.000 0.458 171 P HA -0.114 nan 4.420 nan 0.000 0.221 171 P C -0.152 177.195 177.300 0.078 0.000 1.150 171 P CA 1.042 64.184 63.100 0.069 0.000 0.800 171 P CB 0.654 32.386 31.700 0.052 0.000 0.787 172 Q N 0.048 119.899 119.800 0.086 0.000 2.359 172 Q HA 0.449 4.779 4.340 -0.017 0.000 0.274 172 Q C -2.668 173.408 176.000 0.126 0.000 1.074 172 Q CA -2.276 53.585 55.803 0.097 0.000 0.810 172 Q CB 2.411 31.201 28.738 0.086 0.000 1.342 172 Q HN 0.040 nan 8.270 nan 0.000 0.427 173 P HA 0.277 nan 4.420 nan 0.000 0.276 173 P C -1.263 176.174 177.300 0.227 0.000 1.261 173 P CA -0.621 62.610 63.100 0.218 0.000 0.800 173 P CB 0.610 32.484 31.700 0.290 0.000 1.066 174 L N -1.770 119.577 121.223 0.206 0.000 2.334 174 L HA 0.623 4.953 4.340 -0.017 0.000 0.276 174 L C -0.059 176.872 176.870 0.102 0.000 1.014 174 L CA -0.952 53.979 54.840 0.152 0.000 0.815 174 L CB 0.713 42.819 42.059 0.078 0.000 1.268 174 L HN 0.156 nan 8.230 nan 0.000 0.428 175 K N 1.766 122.178 120.400 0.021 0.000 2.368 175 K HA 0.148 4.458 4.320 -0.017 0.000 0.282 175 K C 0.412 176.921 176.600 -0.151 0.000 1.035 175 K CA 0.013 56.181 56.287 -0.199 0.000 0.973 175 K CB 1.113 33.498 32.500 -0.191 0.000 0.957 175 K HN 0.716 nan 8.250 nan 0.000 0.474 176 E N 1.510 121.585 120.200 -0.208 0.000 2.208 176 E HA -0.128 4.211 4.350 -0.017 0.000 0.193 176 E C -0.046 176.478 176.600 -0.126 0.000 0.988 176 E CA 0.868 57.180 56.400 -0.147 0.000 0.828 176 E CB 0.315 29.915 29.700 -0.167 0.000 0.763 176 E HN 0.367 nan 8.360 nan 0.000 0.478 177 Q N -0.323 119.388 119.800 -0.149 0.000 2.932 177 Q HA 0.172 4.502 4.340 -0.017 0.000 0.248 177 Q C -2.223 173.715 176.000 -0.104 0.000 0.982 177 Q CA -1.685 54.050 55.803 -0.114 0.000 0.730 177 Q CB 1.385 30.050 28.738 -0.120 0.000 1.249 177 Q HN 0.021 nan 8.270 nan 0.000 0.476 178 P HA -0.184 nan 4.420 nan 0.000 0.217 178 P C 0.949 178.227 177.300 -0.036 0.000 1.151 178 P CA 1.653 64.724 63.100 -0.048 0.000 0.849 178 P CB 0.381 32.065 31.700 -0.027 0.000 0.787 179 A N -1.734 121.065 122.820 -0.037 0.000 2.208 179 A HA 0.061 4.371 4.320 -0.017 0.000 0.209 179 A C 0.913 178.478 177.584 -0.032 0.000 1.161 179 A CA 0.400 52.421 52.037 -0.026 0.000 0.782 179 A CB -0.841 18.145 19.000 -0.023 0.000 0.816 179 A HN 0.132 nan 8.150 nan 0.000 0.477 180 L N 1.092 122.284 121.223 -0.052 0.000 2.295 180 L HA 0.264 4.594 4.340 -0.017 0.000 0.285 180 L C -0.342 176.491 176.870 -0.063 0.000 1.035 180 L CA -0.499 54.304 54.840 -0.061 0.000 0.806 180 L CB 1.278 43.284 42.059 -0.088 0.000 1.214 180 L HN 0.272 nan 8.230 nan 0.000 0.426 181 N N 2.000 120.677 118.700 -0.040 0.000 2.530 181 N HA 0.129 4.858 4.740 -0.017 0.000 0.277 181 N C -0.622 174.844 175.510 -0.073 0.000 1.168 181 N CA -0.582 52.460 53.050 -0.013 0.000 0.979 181 N CB 0.616 39.116 38.487 0.023 0.000 1.141 181 N HN 0.600 nan 8.380 nan 0.000 0.459 182 D N -0.590 119.772 120.400 -0.064 0.000 3.068 182 D HA -0.162 4.467 4.640 -0.017 0.000 0.218 182 D C -0.377 175.538 176.300 -0.642 0.000 1.145 182 D CA 0.805 54.552 54.000 -0.422 0.000 0.896 182 D CB -1.470 39.119 40.800 -0.351 0.000 1.105 182 D HN 0.353 nan 8.370 nan 0.000 0.423 183 S N -0.437 115.059 115.700 -0.340 0.000 2.549 183 S HA 0.311 4.771 4.470 -0.017 0.000 0.279 183 S C 0.669 175.015 174.600 -0.423 0.000 1.321 183 S CA -0.432 57.559 58.200 -0.349 0.000 1.054 183 S CB 0.753 63.780 63.200 -0.288 0.000 0.899 183 S HN 0.152 nan 8.310 nan 0.000 0.497 184 R N 2.133 122.430 120.500 -0.339 0.000 2.738 184 R HA 0.262 4.592 4.340 -0.017 0.000 0.268 184 R C -0.800 175.223 176.300 -0.461 0.000 1.062 184 R CA 0.135 56.099 56.100 -0.226 0.000 1.158 184 R CB 0.319 30.482 30.300 -0.228 0.000 1.046 184 R HN 0.617 nan 8.270 nan 0.000 0.493 185 Y N -0.646 119.391 120.300 -0.437 0.000 2.567 185 Y HA 0.628 5.169 4.550 -0.016 0.000 0.333 185 Y C 0.200 175.590 175.900 -0.850 0.000 1.106 185 Y CA -0.889 56.793 58.100 -0.697 0.000 1.157 185 Y CB 1.887 39.789 38.460 -0.929 0.000 1.277 185 Y HN 0.594 nan 8.280 nan 0.000 0.490 186 A N 1.570 124.249 122.820 -0.234 0.000 2.454 186 A HA 0.845 5.155 4.320 -0.017 0.000 0.302 186 A C -2.167 175.547 177.584 0.217 0.000 1.079 186 A CA -0.654 51.387 52.037 0.007 0.000 0.731 186 A CB 1.676 20.685 19.000 0.016 0.000 1.299 186 A HN 0.633 nan 8.150 nan 0.000 0.413 187 L N 1.294 122.718 121.223 0.334 0.000 2.513 187 L HA 0.744 5.074 4.340 -0.017 0.000 0.261 187 L C -0.219 176.771 176.870 0.200 0.000 0.945 187 L CA 0.222 55.237 54.840 0.293 0.000 0.848 187 L CB 2.254 44.536 42.059 0.371 0.000 1.334 187 L HN 1.073 nan 8.230 nan 0.000 0.407 188 S N 2.300 118.092 115.700 0.153 0.000 2.638 188 S HA 0.967 5.427 4.470 -0.017 0.000 0.302 188 S C -0.691 174.002 174.600 0.155 0.000 1.096 188 S CA -0.481 57.802 58.200 0.139 0.000 0.953 188 S CB 1.885 65.145 63.200 0.101 0.000 1.107 188 S HN 0.913 nan 8.310 nan 0.000 0.503 189 S N -0.081 115.744 115.700 0.208 0.000 2.550 189 S HA 0.748 5.208 4.470 -0.017 0.000 0.270 189 S C -1.933 172.884 174.600 0.361 0.000 1.145 189 S CA -0.830 57.548 58.200 0.297 0.000 0.852 189 S CB 1.145 64.575 63.200 0.382 0.000 1.119 189 S HN 0.786 nan 8.310 nan 0.000 0.465 190 R N 1.389 122.029 120.500 0.233 0.000 2.686 190 R HA 0.753 5.083 4.340 -0.017 0.000 0.286 190 R C -1.533 174.613 176.300 -0.257 0.000 0.969 190 R CA -0.643 55.470 56.100 0.021 0.000 0.898 190 R CB 1.448 31.725 30.300 -0.039 0.000 1.183 190 R HN 0.452 nan 8.270 nan 0.000 0.456 191 L N 1.320 122.173 121.223 -0.617 0.000 2.372 191 L HA 0.575 4.905 4.340 -0.017 0.000 0.274 191 L C -0.974 175.593 176.870 -0.505 0.000 0.988 191 L CA -0.346 53.997 54.840 -0.828 0.000 0.833 191 L CB 1.414 42.511 42.059 -1.603 0.000 1.236 191 L HN 0.594 nan 8.230 nan 0.000 0.410 192 R N 4.111 124.416 120.500 -0.325 0.000 2.514 192 R HA 0.882 5.212 4.340 -0.017 0.000 0.301 192 R C -1.229 174.969 176.300 -0.169 0.000 0.962 192 R CA -0.546 55.417 56.100 -0.228 0.000 0.882 192 R CB 1.667 31.869 30.300 -0.162 0.000 1.143 192 R HN 0.624 nan 8.270 nan 0.000 0.452 193 V N -0.026 119.823 119.914 -0.109 0.000 3.160 193 V HA 0.620 4.730 4.120 -0.017 0.000 0.310 193 V C -0.289 175.830 176.094 0.042 0.000 1.181 193 V CA -1.042 61.241 62.300 -0.029 0.000 1.047 193 V CB 1.755 33.661 31.823 0.138 0.000 1.068 193 V HN 0.893 nan 8.190 nan 0.000 0.441 194 S N 0.938 116.690 115.700 0.087 0.000 2.576 194 S HA 0.559 5.019 4.470 -0.017 0.000 0.276 194 S C 1.378 176.103 174.600 0.208 0.000 1.339 194 S CA 0.079 58.349 58.200 0.118 0.000 1.039 194 S CB 1.143 64.409 63.200 0.109 0.000 0.902 194 S HN 2.014 nan 8.310 nan 0.000 0.516 195 A N 2.817 125.736 122.820 0.164 0.000 1.948 195 A HA -0.093 4.216 4.320 -0.017 0.000 0.220 195 A C 2.243 179.975 177.584 0.246 0.000 1.177 195 A CA 2.267 54.430 52.037 0.211 0.000 0.636 195 A CB -1.896 17.192 19.000 0.146 0.000 0.815 195 A HN 0.907 nan 8.150 nan 0.000 0.449 196 T N -1.161 113.513 114.554 0.200 0.000 2.720 196 T HA -0.146 4.194 4.350 -0.017 0.000 0.268 196 T C 1.600 176.431 174.700 0.217 0.000 1.037 196 T CA 1.594 63.798 62.100 0.174 0.000 1.144 196 T CB -0.373 68.587 68.868 0.153 0.000 0.864 196 T HN 0.483 nan 8.240 nan 0.000 0.444 197 F N 0.606 120.649 119.950 0.154 0.000 2.146 197 F HA 0.001 4.520 4.527 -0.013 0.000 0.298 197 F C 2.233 178.219 175.800 0.311 0.000 1.096 197 F CA 1.017 59.136 58.000 0.198 0.000 1.275 197 F CB -0.229 38.893 39.000 0.203 0.000 1.008 197 F HN 0.300 nan 8.300 nan 0.000 0.480 198 W N 1.321 122.803 121.300 0.302 0.000 2.388 198 W HA -0.172 4.477 4.660 -0.019 0.000 0.294 198 W C 1.242 177.844 176.519 0.137 0.000 1.212 198 W CA 1.294 58.757 57.345 0.197 0.000 1.271 198 W CB -0.445 29.035 29.460 0.033 0.000 1.126 198 W HN 0.138 nan 8.180 nan 0.000 0.535 199 Q N 0.259 120.019 119.800 -0.067 0.000 2.415 199 Q HA -0.072 4.258 4.340 -0.017 0.000 0.206 199 Q C -0.390 175.510 176.000 -0.167 0.000 0.946 199 Q CA 0.266 55.960 55.803 -0.181 0.000 0.951 199 Q CB -0.171 28.572 28.738 0.007 0.000 1.026 199 Q HN -0.008 nan 8.270 nan 0.000 0.510 200 D N 0.929 121.223 120.400 -0.177 0.000 2.396 200 D HA 0.082 4.712 4.640 -0.017 0.000 0.225 200 D C -1.764 174.437 176.300 -0.164 0.000 1.121 200 D CA -2.488 51.416 54.000 -0.159 0.000 0.853 200 D CB 1.381 42.066 40.800 -0.191 0.000 1.043 200 D HN -0.086 nan 8.370 nan 0.000 0.500 201 P HA -0.088 nan 4.420 nan 0.000 0.231 201 P C 0.865 178.200 177.300 0.058 0.000 1.158 201 P CA 0.561 63.629 63.100 -0.052 0.000 0.763 201 P CB 0.338 31.996 31.700 -0.070 0.000 0.805 202 R N -1.093 119.413 120.500 0.010 0.000 2.200 202 R HA 0.073 4.403 4.340 -0.017 0.000 0.208 202 R C 0.573 176.917 176.300 0.074 0.000 1.033 202 R CA 0.094 56.238 56.100 0.074 0.000 1.000 202 R CB -0.347 29.952 30.300 -0.002 0.000 0.906 202 R HN 0.234 nan 8.270 nan 0.000 0.462 203 N N 1.623 120.250 118.700 -0.120 0.000 2.513 203 N HA -0.040 4.689 4.740 -0.017 0.000 0.268 203 N C -0.741 174.503 175.510 -0.442 0.000 1.180 203 N CA 0.494 53.304 53.050 -0.400 0.000 0.948 203 N CB 0.592 38.636 38.487 -0.739 0.000 1.083 203 N HN 0.216 nan 8.380 nan 0.000 0.455 204 H N 2.570 121.124 119.070 -0.859 0.000 2.646 204 H HA 0.303 4.849 4.556 -0.017 0.000 0.328 204 H C -1.179 173.666 175.328 -0.805 0.000 0.998 204 H CA -0.571 54.796 56.048 -1.134 0.000 1.225 204 H CB 0.406 29.367 29.762 -1.335 0.000 1.457 204 H HN 0.306 nan 8.280 nan 0.000 0.505 205 F N 4.596 124.213 119.950 -0.554 0.000 2.444 205 F HA 0.439 4.955 4.527 -0.019 0.000 0.342 205 F C 0.407 176.032 175.800 -0.292 0.000 1.121 205 F CA -0.753 57.130 58.000 -0.194 0.000 0.997 205 F CB 1.460 40.545 39.000 0.142 0.000 1.130 205 F HN 0.387 nan 8.300 nan 0.000 0.454 206 R N 2.606 123.123 120.500 0.029 0.000 2.574 206 R HA 0.656 4.986 4.340 -0.017 0.000 0.288 206 R C -1.904 174.431 176.300 0.057 0.000 1.004 206 R CA -0.538 55.553 56.100 -0.014 0.000 0.895 206 R CB 1.705 31.912 30.300 -0.156 0.000 1.191 206 R HN 0.867 nan 8.270 nan 0.000 0.444 207 c N 5.535 124.013 118.600 -0.204 0.000 2.281 207 c HA 0.488 5.047 4.570 -0.017 0.000 0.325 207 c C -0.514 173.413 174.090 -0.272 0.000 1.282 207 c CA -0.286 55.704 56.329 -0.564 0.000 1.640 207 c CB 0.663 42.592 42.510 -0.968 0.000 2.288 207 c HN 0.941 nan 8.230 nan 0.000 0.507 208 Q N 4.422 124.127 119.800 -0.158 0.000 2.345 208 Q HA 0.798 5.128 4.340 -0.017 0.000 0.268 208 Q C -1.747 174.185 176.000 -0.113 0.000 1.054 208 Q CA -0.785 54.954 55.803 -0.107 0.000 0.835 208 Q CB 1.893 30.585 28.738 -0.075 0.000 1.339 208 Q HN 0.499 nan 8.270 nan 0.000 0.447 209 V N 2.531 122.372 119.914 -0.123 0.000 2.380 209 V HA 0.184 4.294 4.120 -0.017 0.000 0.286 209 V C -0.659 175.357 176.094 -0.130 0.000 1.015 209 V CA -0.691 61.530 62.300 -0.132 0.000 0.834 209 V CB 1.142 32.868 31.823 -0.161 0.000 1.009 209 V HN 0.861 nan 8.190 nan 0.000 0.428 210 Q N 4.003 123.719 119.800 -0.139 0.000 2.296 210 Q HA 0.406 4.736 4.340 -0.017 0.000 0.262 210 Q C -1.260 174.548 176.000 -0.320 0.000 0.981 210 Q CA 0.237 55.893 55.803 -0.245 0.000 0.905 210 Q CB 0.913 29.499 28.738 -0.252 0.000 1.186 210 Q HN 0.591 nan 8.270 nan 0.000 0.399 211 F N 4.715 124.354 119.950 -0.519 0.000 2.495 211 F HA 0.510 5.026 4.527 -0.018 0.000 0.327 211 F C -1.690 173.762 175.800 -0.580 0.000 1.103 211 F CA -0.918 56.816 58.000 -0.444 0.000 0.949 211 F CB 1.084 39.934 39.000 -0.251 0.000 1.142 211 F HN 0.554 nan 8.300 nan 0.000 0.457 212 Y N 5.051 124.723 120.300 -1.046 0.000 2.388 212 Y HA 0.581 5.119 4.550 -0.019 0.000 0.328 212 Y C 0.541 175.846 175.900 -0.992 0.000 0.963 212 Y CA -0.416 57.213 58.100 -0.786 0.000 1.240 212 Y CB 1.365 39.432 38.460 -0.656 0.000 1.118 212 Y HN 0.765 nan 8.280 nan 0.000 0.484 213 G N 2.335 110.778 108.800 -0.595 0.000 3.414 213 G HA2 0.455 4.405 3.960 -0.017 0.000 0.196 213 G HA3 0.455 4.405 3.960 -0.017 0.000 0.196 213 G C -0.449 174.414 174.900 -0.061 0.000 1.486 213 G CA -0.811 44.108 45.100 -0.302 0.000 0.811 213 G HN 0.389 nan 8.290 nan 0.000 0.704 214 L N 1.526 122.732 121.223 -0.029 0.000 2.418 214 L HA 0.400 4.730 4.340 -0.017 0.000 0.265 214 L C 1.013 177.872 176.870 -0.019 0.000 1.143 214 L CA -0.583 54.246 54.840 -0.019 0.000 0.809 214 L CB 1.495 43.520 42.059 -0.057 0.000 1.124 214 L HN 0.572 nan 8.230 nan 0.000 0.456 215 S N -0.318 115.383 115.700 0.002 0.000 2.669 215 S HA 0.109 4.568 4.470 -0.017 0.000 0.270 215 S C 0.844 175.446 174.600 0.003 0.000 1.225 215 S CA -0.582 57.621 58.200 0.004 0.000 0.991 215 S CB 1.519 64.726 63.200 0.012 0.000 0.987 215 S HN 0.763 nan 8.310 nan 0.000 0.552 216 E N 1.172 121.374 120.200 0.003 0.000 2.065 216 E HA -0.283 4.057 4.350 -0.017 0.000 0.201 216 E C 1.032 177.643 176.600 0.018 0.000 1.016 216 E CA 1.841 58.245 56.400 0.006 0.000 0.818 216 E CB -0.280 29.424 29.700 0.006 0.000 0.749 216 E HN 0.705 nan 8.360 nan 0.000 0.453 217 N N 1.229 119.942 118.700 0.021 0.000 2.467 217 N HA -0.031 4.699 4.740 -0.017 0.000 0.184 217 N C -0.486 175.050 175.510 0.044 0.000 1.106 217 N CA 0.404 53.472 53.050 0.029 0.000 0.892 217 N CB -0.076 38.423 38.487 0.021 0.000 0.969 217 N HN 0.181 nan 8.380 nan 0.000 0.454 218 D N 1.699 122.131 120.400 0.052 0.000 2.423 218 D HA 0.038 4.668 4.640 -0.017 0.000 0.238 218 D C 0.416 176.790 176.300 0.123 0.000 1.142 218 D CA 0.300 54.349 54.000 0.080 0.000 0.884 218 D CB 0.693 41.544 40.800 0.085 0.000 1.199 218 D HN 0.103 nan 8.370 nan 0.000 0.438 219 E N 0.906 121.187 120.200 0.134 0.000 2.404 219 E HA 0.299 4.639 4.350 -0.017 0.000 0.261 219 E C -0.488 176.292 176.600 0.300 0.000 1.074 219 E CA -0.034 56.458 56.400 0.153 0.000 0.917 219 E CB 0.864 30.618 29.700 0.089 0.000 0.965 219 E HN 0.343 nan 8.360 nan 0.000 0.433 220 W N 1.904 123.205 121.300 0.002 0.000 3.933 220 W HA 0.131 4.781 4.660 -0.016 0.000 0.305 220 W C -1.014 175.504 176.519 -0.002 0.000 1.167 220 W CA -0.386 56.958 57.345 -0.002 0.000 1.329 220 W CB 1.235 30.695 29.460 -0.000 0.000 1.147 220 W HN 0.624 nan 8.180 nan 0.000 0.427 221 T N 0.125 114.394 114.554 -0.476 0.000 3.460 221 T HA 0.171 4.511 4.350 -0.017 0.000 0.304 221 T C 0.079 174.520 174.700 -0.431 0.000 0.991 221 T CA -0.200 61.718 62.100 -0.303 0.000 0.975 221 T CB 0.595 69.368 68.868 -0.159 0.000 1.196 221 T HN 0.245 nan 8.240 nan 0.000 0.490 222 Q N 1.404 120.689 119.800 -0.858 0.000 2.471 222 Q HA 0.241 4.571 4.340 -0.017 0.000 0.223 222 Q C 0.786 176.690 176.000 -0.159 0.000 1.045 222 Q CA -0.237 55.232 55.803 -0.556 0.000 0.956 222 Q CB 0.789 29.056 28.738 -0.786 0.000 1.249 222 Q HN 0.189 nan 8.270 nan 0.000 0.549 223 D N 0.036 120.400 120.400 -0.060 0.000 2.264 223 D HA -0.081 4.549 4.640 -0.017 0.000 0.208 223 D C 0.199 176.562 176.300 0.104 0.000 0.966 223 D CA 0.631 54.644 54.000 0.023 0.000 0.864 223 D CB 0.490 41.300 40.800 0.016 0.000 0.933 223 D HN 0.391 nan 8.370 nan 0.000 0.499 224 R N -0.564 120.048 120.500 0.186 0.000 2.596 224 R HA 0.708 5.038 4.340 -0.017 0.000 0.267 224 R C 0.013 176.522 176.300 0.348 0.000 1.026 224 R CA -0.868 55.374 56.100 0.238 0.000 1.087 224 R CB 0.844 31.293 30.300 0.248 0.000 1.132 224 R HN -0.146 nan 8.270 nan 0.000 0.531 225 A N 1.455 124.394 122.820 0.199 0.000 2.520 225 A HA 0.046 4.356 4.320 -0.017 0.000 0.235 225 A C -0.016 177.531 177.584 -0.062 0.000 1.065 225 A CA -0.181 51.922 52.037 0.109 0.000 0.764 225 A CB 0.111 19.126 19.000 0.026 0.000 1.002 225 A HN 0.758 nan 8.150 nan 0.000 0.502 226 K N 2.875 123.096 120.400 -0.299 0.000 2.416 226 K HA 0.139 4.449 4.320 -0.017 0.000 0.283 226 K C -2.106 174.114 176.600 -0.633 0.000 1.037 226 K CA -1.212 54.482 56.287 -0.988 0.000 0.995 226 K CB 0.442 32.589 32.500 -0.589 0.000 0.938 226 K HN 0.429 nan 8.250 nan 0.000 0.475 227 P HA 0.004 nan 4.420 nan 0.000 0.230 227 P C -0.016 177.230 177.300 -0.089 0.000 1.791 227 P CA -0.315 62.599 63.100 -0.310 0.000 1.020 227 P CB -0.197 31.323 31.700 -0.300 0.000 1.977 228 V N -0.318 119.538 119.914 -0.096 0.000 3.489 228 V HA 0.357 4.466 4.120 -0.017 0.000 0.297 228 V C 0.580 176.697 176.094 0.038 0.000 1.071 228 V CA -0.307 61.967 62.300 -0.043 0.000 1.074 228 V CB -0.538 31.244 31.823 -0.069 0.000 1.188 228 V HN 0.143 nan 8.190 nan 0.000 0.458 229 T N 3.853 118.380 114.554 -0.046 0.000 2.784 229 T HA 0.399 4.738 4.350 -0.017 0.000 0.291 229 T C -0.041 174.603 174.700 -0.095 0.000 0.942 229 T CA 0.208 62.230 62.100 -0.130 0.000 1.161 229 T CB -0.584 68.196 68.868 -0.147 0.000 0.885 229 T HN 0.973 nan 8.240 nan 0.000 0.534 230 Q N 2.486 122.250 119.800 -0.062 0.000 2.534 230 Q HA 0.602 4.931 4.340 -0.017 0.000 0.290 230 Q C -1.492 174.452 176.000 -0.095 0.000 0.991 230 Q CA -1.115 54.647 55.803 -0.067 0.000 0.783 230 Q CB 1.450 30.176 28.738 -0.020 0.000 1.470 230 Q HN 0.464 nan 8.270 nan 0.000 0.406 231 I N 1.908 122.414 120.570 -0.107 0.000 2.307 231 I HA 0.330 4.490 4.170 -0.017 0.000 0.289 231 I C -0.879 175.180 176.117 -0.097 0.000 1.021 231 I CA -1.043 60.186 61.300 -0.118 0.000 1.224 231 I CB 1.633 39.554 38.000 -0.132 0.000 1.376 231 I HN 0.372 nan 8.210 nan 0.000 0.470 232 V N 6.262 126.117 119.914 -0.097 0.000 2.370 232 V HA 0.432 4.542 4.120 -0.017 0.000 0.283 232 V C 0.127 176.164 176.094 -0.095 0.000 1.023 232 V CA -0.255 61.991 62.300 -0.090 0.000 0.857 232 V CB 1.511 33.276 31.823 -0.096 0.000 0.985 232 V HN 0.876 nan 8.190 nan 0.000 0.443 233 S N 3.818 119.468 115.700 -0.083 0.000 2.671 233 S HA 0.999 5.458 4.470 -0.017 0.000 0.299 233 S C -0.504 174.061 174.600 -0.059 0.000 1.116 233 S CA -0.444 57.703 58.200 -0.088 0.000 0.912 233 S CB 2.464 65.606 63.200 -0.098 0.000 1.130 233 S HN 1.231 nan 8.310 nan 0.000 0.501 234 A N 0.478 123.261 122.820 -0.062 0.000 2.527 234 A HA 0.919 5.229 4.320 -0.017 0.000 0.293 234 A C -0.959 176.628 177.584 0.006 0.000 1.117 234 A CA -0.844 51.178 52.037 -0.025 0.000 0.723 234 A CB 1.511 20.483 19.000 -0.046 0.000 1.313 234 A HN 1.097 nan 8.150 nan 0.000 0.411 235 E N -0.423 119.817 120.200 0.068 0.000 2.412 235 E HA 0.765 5.105 4.350 -0.017 0.000 0.279 235 E C -0.918 175.802 176.600 0.201 0.000 0.984 235 E CA -0.922 55.541 56.400 0.106 0.000 0.788 235 E CB 2.006 31.787 29.700 0.135 0.000 1.277 235 E HN 1.511 nan 8.360 nan 0.000 0.455 236 A N 1.004 123.966 122.820 0.236 0.000 2.549 236 A HA 0.663 4.973 4.320 -0.017 0.000 0.297 236 A C -2.108 175.730 177.584 0.422 0.000 1.061 236 A CA -0.835 51.446 52.037 0.407 0.000 0.690 236 A CB 0.843 20.112 19.000 0.449 0.000 1.287 236 A HN 0.565 nan 8.150 nan 0.000 0.402 237 W N 0.467 121.979 121.300 0.353 0.000 2.655 237 W HA 0.599 5.251 4.660 -0.013 0.000 0.358 237 W C 0.835 177.313 176.519 -0.067 0.000 1.100 237 W CA 0.068 57.550 57.345 0.228 0.000 1.195 237 W CB 1.463 30.983 29.460 0.099 0.000 1.403 237 W HN 1.043 nan 8.180 nan 0.000 0.589 238 G N 1.294 110.126 108.800 0.053 0.000 2.483 238 G HA2 0.517 4.467 3.960 -0.017 0.000 0.248 238 G HA3 0.517 4.467 3.960 -0.017 0.000 0.248 238 G C -0.770 173.815 174.900 -0.525 0.000 1.248 238 G CA -0.741 44.010 45.100 -0.582 0.000 0.838 238 G HN 0.502 nan 8.290 nan 0.000 0.566 239 R N 0.859 120.883 120.500 -0.794 0.000 2.538 239 R HA 0.597 4.927 4.340 -0.017 0.000 0.292 239 R C -0.280 175.882 176.300 -0.231 0.000 1.008 239 R CA -0.799 55.101 56.100 -0.333 0.000 0.896 239 R CB 1.753 31.965 30.300 -0.146 0.000 1.187 239 R HN 0.434 nan 8.270 nan 0.000 0.440 240 A N 3.005 125.749 122.820 -0.126 0.000 2.734 240 A HA 0.165 4.475 4.320 -0.017 0.000 0.279 240 A C -0.512 177.063 177.584 -0.016 0.000 1.386 240 A CA -0.315 51.683 52.037 -0.065 0.000 0.987 240 A CB -0.462 18.504 19.000 -0.057 0.000 1.041 240 A HN 0.773 nan 8.150 nan 0.000 0.569 241 D N 0.000 120.405 120.400 0.008 0.000 6.856 241 D HA 0.000 4.630 4.640 -0.017 0.000 0.175 241 D CA 0.000 54.019 54.000 0.032 0.000 0.868 241 D CB 0.000 40.830 40.800 0.050 0.000 0.688 241 D HN 0.000 nan 8.370 nan 0.000 0.683