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 1hwm_1_B DATA FIRST_RESID 3 DATA SEQUENCE ETCAIPAPFT RRIVGRDGLc VDVRNGYDTD GTPIQLWPcG TQRNQQWTFY DATA SEQUENCE NDKTIRSMGK cMTANGLNSG SYIMITDcST AAEDATKWEV LIDGSIINPS DATA SEQUENCE SGLVMTAPSG ASRTTLLLEN NIHAASQGWT VSNDVQPIAT LIVGYNEMcL DATA SEQUENCE QANGENNNVW MEDcDVTSVQ QQWALFDDRT IRVNNSRGLc VTSNGYVSKD DATA SEQUENCE LIVIRKcQGL ATQRWFFNSD GSVVNLKSTR VMDVKESDVS LQEVIIFPAT DATA SEQUENCE GNPNQQWRTQ VPQI 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.607 176.600 0.011 0.000 1.382 3 E CA 0.000 56.406 56.400 0.010 0.000 0.976 3 E CB 0.000 29.706 29.700 0.010 0.000 0.812 4 T N 1.170 115.732 114.554 0.013 0.000 0.587 4 T HA -0.217 4.133 4.350 0.000 0.000 0.768 4 T C 0.095 174.804 174.700 0.016 0.000 0.992 4 T CA 0.741 62.850 62.100 0.015 0.000 4.050 4 T CB -0.973 67.904 68.868 0.015 0.000 2.287 4 T HN 0.686 nan 8.240 nan 0.000 0.395 5 C N 4.603 123.913 119.300 0.017 0.000 2.638 5 C HA 0.467 4.928 4.460 0.000 0.000 0.410 5 C C 1.699 176.702 174.990 0.021 0.000 1.404 5 C CA 0.312 59.340 59.018 0.017 0.000 1.651 5 C CB -1.469 26.282 27.740 0.018 0.000 2.495 5 C HN 1.105 nan 8.230 nan 0.000 0.606 6 A N 5.505 128.336 122.820 0.019 0.000 2.531 6 A HA 0.393 4.713 4.320 0.000 0.000 0.236 6 A C 0.166 177.769 177.584 0.032 0.000 1.062 6 A CA -0.246 51.805 52.037 0.024 0.000 0.760 6 A CB 0.002 19.014 19.000 0.020 0.000 0.995 6 A HN 0.886 nan 8.150 nan 0.000 0.501 7 I N 1.781 122.376 120.570 0.040 0.000 2.517 7 I HA 0.390 4.560 4.170 0.000 0.000 0.285 7 I C -1.742 174.412 176.117 0.062 0.000 1.106 7 I CA -1.531 59.802 61.300 0.055 0.000 1.402 7 I CB -0.395 37.641 38.000 0.060 0.000 1.399 7 I HN 0.415 nan 8.210 nan 0.000 0.535 8 P HA 0.460 nan 4.420 nan 0.000 0.276 8 P C -0.628 176.746 177.300 0.122 0.000 1.244 8 P CA -0.498 62.656 63.100 0.088 0.000 0.801 8 P CB 1.107 32.860 31.700 0.089 0.000 1.006 9 A N 2.799 125.689 122.820 0.117 0.000 2.286 9 A HA 0.558 4.878 4.320 0.000 0.000 0.286 9 A C -2.171 175.498 177.584 0.142 0.000 1.097 9 A CA -1.487 50.617 52.037 0.110 0.000 0.821 9 A CB -1.147 17.902 19.000 0.081 0.000 1.076 9 A HN 0.419 nan 8.150 nan 0.000 0.490 10 P HA 0.265 nan 4.420 nan 0.000 0.263 10 P C -0.883 176.370 177.300 -0.077 0.000 1.195 10 P CA 0.601 63.554 63.100 -0.245 0.000 0.762 10 P CB -0.104 31.174 31.700 -0.704 0.000 0.799 11 F N -0.368 119.540 119.950 -0.071 0.000 2.507 11 F HA 0.735 5.262 4.527 0.000 0.000 0.327 11 F C -0.049 175.821 175.800 0.115 0.000 1.068 11 F CA -0.936 57.068 58.000 0.008 0.000 0.965 11 F CB 1.014 40.014 39.000 0.001 0.000 1.192 11 F HN -0.008 nan 8.300 nan 0.000 0.476 12 T N 3.691 118.393 114.554 0.246 0.000 2.779 12 T HA 0.605 4.955 4.350 0.000 0.000 0.280 12 T C -0.365 174.523 174.700 0.313 0.000 0.987 12 T CA -0.796 61.434 62.100 0.217 0.000 0.966 12 T CB 0.814 69.742 68.868 0.101 0.000 0.933 12 T HN 0.530 nan 8.240 nan 0.000 0.442 13 R N 1.644 122.410 120.500 0.443 0.000 2.781 13 R HA 0.562 4.902 4.340 0.000 0.000 0.269 13 R C -0.410 176.154 176.300 0.440 0.000 1.025 13 R CA -1.110 55.227 56.100 0.396 0.000 0.914 13 R CB 2.155 32.678 30.300 0.372 0.000 1.236 13 R HN 0.690 nan 8.270 nan 0.000 0.465 14 R N 0.355 121.059 120.500 0.340 0.000 2.700 14 R HA 0.639 4.979 4.340 0.000 0.000 0.253 14 R C -0.174 176.334 176.300 0.347 0.000 1.091 14 R CA -0.824 55.498 56.100 0.370 0.000 1.104 14 R CB 0.788 31.237 30.300 0.249 0.000 1.202 14 R HN 0.375 nan 8.270 nan 0.000 0.532 15 I N 2.067 122.823 120.570 0.310 0.000 2.420 15 I HA 0.247 4.417 4.170 0.000 0.000 0.282 15 I C -0.544 175.735 176.117 0.270 0.000 1.019 15 I CA -1.030 60.396 61.300 0.210 0.000 1.130 15 I CB 1.661 39.637 38.000 -0.041 0.000 1.262 15 I HN 0.357 nan 8.210 nan 0.000 0.454 16 V N 5.624 125.697 119.914 0.265 0.000 2.439 16 V HA 0.788 4.909 4.120 0.000 0.000 0.282 16 V C 0.747 177.022 176.094 0.302 0.000 1.039 16 V CA -0.098 62.345 62.300 0.238 0.000 0.913 16 V CB 1.227 33.132 31.823 0.136 0.000 0.983 16 V HN 0.976 nan 8.190 nan 0.000 0.460 17 G N 3.512 112.445 108.800 0.222 0.000 3.253 17 G HA2 0.409 4.369 3.960 0.000 0.000 0.175 17 G HA3 0.409 4.369 3.960 0.000 0.000 0.175 17 G C -0.268 174.499 174.900 -0.222 0.000 1.098 17 G CA -1.015 44.008 45.100 -0.129 0.000 0.790 17 G HN 0.685 nan 8.290 nan 0.000 0.648 18 R N 0.503 120.725 120.500 -0.463 0.000 2.523 18 R HA 0.053 4.394 4.340 0.000 0.000 0.281 18 R C -0.134 176.150 176.300 -0.027 0.000 0.969 18 R CA 1.163 57.125 56.100 -0.229 0.000 1.093 18 R CB -0.128 30.022 30.300 -0.249 0.000 0.917 18 R HN 0.492 nan 8.270 nan 0.000 0.408 19 D N 2.681 123.117 120.400 0.059 0.000 3.018 19 D HA -0.225 4.415 4.640 0.000 0.000 0.224 19 D C 0.813 177.258 176.300 0.242 0.000 1.185 19 D CA 1.983 56.080 54.000 0.160 0.000 0.858 19 D CB -1.146 39.693 40.800 0.066 0.000 1.112 19 D HN 0.982 nan 8.370 nan 0.000 0.415 20 G N -1.379 107.534 108.800 0.189 0.000 2.176 20 G HA2 -0.319 3.641 3.960 0.000 0.000 0.253 20 G HA3 -0.319 3.641 3.960 0.000 0.000 0.253 20 G C 0.396 175.332 174.900 0.061 0.000 0.979 20 G CA 0.399 45.541 45.100 0.070 0.000 0.641 20 G HN 0.483 nan 8.290 nan 0.000 0.530 21 L N -0.142 121.131 121.223 0.084 0.000 2.453 21 L HA 0.477 4.817 4.340 0.000 0.000 0.261 21 L C 1.009 177.987 176.870 0.179 0.000 1.179 21 L CA -0.658 54.245 54.840 0.106 0.000 0.813 21 L CB 0.923 43.044 42.059 0.104 0.000 1.110 21 L HN 0.231 nan 8.230 nan 0.000 0.466 22 c N 1.224 119.949 118.600 0.210 0.000 2.365 22 c HA 0.445 5.015 4.570 0.000 0.000 0.349 22 c C 0.344 174.616 174.090 0.303 0.000 1.191 22 c CA -0.685 55.800 56.329 0.260 0.000 2.114 22 c CB 1.611 44.263 42.510 0.236 0.000 2.367 22 c HN 0.431 nan 8.230 nan 0.000 0.530 23 V N 4.512 124.607 119.914 0.303 0.000 2.432 23 V HA 0.342 4.463 4.120 0.000 0.000 0.271 23 V C 0.006 176.358 176.094 0.429 0.000 1.046 23 V CA 0.415 62.875 62.300 0.266 0.000 0.945 23 V CB 0.691 32.510 31.823 -0.006 0.000 0.992 23 V HN 0.976 nan 8.190 nan 0.000 0.471 24 D N 3.948 124.537 120.400 0.314 0.000 2.753 24 D HA 0.303 4.944 4.640 0.000 0.000 0.224 24 D C -0.862 175.495 176.300 0.095 0.000 1.213 24 D CA -0.546 53.572 54.000 0.197 0.000 0.833 24 D CB 2.317 43.153 40.800 0.061 0.000 1.607 24 D HN 0.217 nan 8.370 nan 0.000 0.463 25 V N 1.639 121.547 119.914 -0.010 0.000 2.585 25 V HA 0.145 4.265 4.120 0.000 0.000 0.296 25 V C 1.305 177.298 176.094 -0.168 0.000 1.035 25 V CA -0.326 61.944 62.300 -0.050 0.000 1.084 25 V CB 0.169 31.933 31.823 -0.099 0.000 0.953 25 V HN 0.548 nan 8.190 nan 0.000 0.483 26 R N 4.503 124.903 120.500 -0.168 0.000 2.494 26 R HA -0.082 4.259 4.340 0.000 0.000 0.291 26 R C 0.945 176.939 176.300 -0.510 0.000 0.953 26 R CA 0.639 56.562 56.100 -0.294 0.000 1.098 26 R CB -0.314 29.854 30.300 -0.220 0.000 0.911 26 R HN 0.905 nan 8.270 nan 0.000 0.407 27 N N 2.323 120.654 118.700 -0.616 0.000 2.678 27 N HA -0.229 4.512 4.740 0.000 0.000 0.250 27 N C 0.598 175.733 175.510 -0.624 0.000 1.136 27 N CA 1.606 54.194 53.050 -0.770 0.000 0.757 27 N CB -1.404 36.334 38.487 -1.249 0.000 1.135 27 N HN 0.963 nan 8.380 nan 0.000 0.565 28 G N -1.529 107.030 108.800 -0.401 0.000 2.225 28 G HA2 -0.382 3.578 3.960 0.000 0.000 0.267 28 G HA3 -0.382 3.578 3.960 0.000 0.000 0.267 28 G C -0.142 174.758 174.900 0.000 0.000 1.024 28 G CA 0.343 45.324 45.100 -0.197 0.000 0.784 28 G HN 0.654 nan 8.290 nan 0.000 0.507 29 Y N 0.758 120.992 120.300 -0.110 0.000 2.436 29 Y HA 0.265 4.815 4.550 0.000 0.000 0.343 29 Y C 1.508 177.362 175.900 -0.076 0.000 1.008 29 Y CA -0.410 57.640 58.100 -0.083 0.000 1.241 29 Y CB 0.698 39.116 38.460 -0.069 0.000 1.153 29 Y HN 0.376 nan 8.280 nan 0.000 0.521 30 D N -0.282 120.167 120.400 0.081 0.000 2.336 30 D HA -0.058 4.582 4.640 0.000 0.000 0.229 30 D C 0.423 176.731 176.300 0.014 0.000 1.061 30 D CA -0.175 53.833 54.000 0.014 0.000 0.875 30 D CB -0.224 40.565 40.800 -0.018 0.000 0.904 30 D HN 0.343 nan 8.370 nan 0.000 0.525 31 T N -1.670 112.901 114.554 0.028 0.000 2.851 31 T HA 0.205 4.556 4.350 0.000 0.000 0.298 31 T C -0.074 174.645 174.700 0.031 0.000 0.977 31 T CA -0.991 61.113 62.100 0.007 0.000 1.126 31 T CB 0.771 69.622 68.868 -0.027 0.000 0.916 31 T HN -0.087 nan 8.240 nan 0.000 0.529 32 D N 2.015 122.428 120.400 0.023 0.000 2.583 32 D HA 0.371 5.012 4.640 0.000 0.000 0.232 32 D C 1.538 177.872 176.300 0.057 0.000 1.128 32 D CA 1.673 55.696 54.000 0.038 0.000 0.859 32 D CB -0.194 40.621 40.800 0.025 0.000 1.169 32 D HN 1.026 nan 8.370 nan 0.000 0.481 33 G N 1.553 110.403 108.800 0.083 0.000 2.213 33 G HA2 -0.285 3.675 3.960 0.000 0.000 0.226 33 G HA3 -0.285 3.675 3.960 0.000 0.000 0.226 33 G C 0.585 175.557 174.900 0.119 0.000 0.992 33 G CA 0.028 45.198 45.100 0.117 0.000 0.632 33 G HN 0.621 nan 8.290 nan 0.000 0.511 34 T N 4.299 118.907 114.554 0.091 0.000 2.831 34 T HA 0.427 4.777 4.350 0.000 0.000 0.291 34 T C -1.903 172.829 174.700 0.053 0.000 0.981 34 T CA 0.122 62.262 62.100 0.067 0.000 1.174 34 T CB 1.305 70.220 68.868 0.079 0.000 0.929 34 T HN 0.214 nan 8.240 nan 0.000 0.532 35 P HA 0.232 nan 4.420 nan 0.000 0.269 35 P C -0.337 176.966 177.300 0.005 0.000 1.215 35 P CA -0.558 62.508 63.100 -0.057 0.000 0.780 35 P CB 0.444 32.002 31.700 -0.236 0.000 0.898 36 I N 2.065 122.659 120.570 0.041 0.000 2.385 36 I HA 0.337 4.508 4.170 0.000 0.000 0.294 36 I C 0.445 176.587 176.117 0.042 0.000 0.988 36 I CA 0.241 61.575 61.300 0.056 0.000 1.265 36 I CB 0.717 38.720 38.000 0.006 0.000 1.388 36 I HN 0.365 nan 8.210 nan 0.000 0.480 37 Q N 5.569 125.413 119.800 0.073 0.000 2.693 37 Q HA 0.483 4.823 4.340 0.000 0.000 0.306 37 Q C -2.006 174.103 176.000 0.181 0.000 0.969 37 Q CA -0.821 55.046 55.803 0.107 0.000 0.757 37 Q CB 1.723 30.511 28.738 0.083 0.000 1.494 37 Q HN 0.358 nan 8.270 nan 0.000 0.459 38 L N 1.377 122.735 121.223 0.224 0.000 2.357 38 L HA 0.636 4.977 4.340 0.000 0.000 0.273 38 L C -0.826 176.270 176.870 0.378 0.000 1.080 38 L CA 0.094 55.098 54.840 0.275 0.000 0.803 38 L CB 1.285 43.480 42.059 0.227 0.000 1.174 38 L HN 0.620 nan 8.230 nan 0.000 0.443 39 W N 4.326 125.678 121.300 0.086 0.000 3.645 39 W HA 0.236 4.897 4.660 0.000 0.000 0.285 39 W C -2.781 173.774 176.519 0.061 0.000 1.266 39 W CA -1.474 55.905 57.345 0.057 0.000 1.212 39 W CB 1.808 31.291 29.460 0.038 0.000 1.306 39 W HN 0.252 nan 8.180 nan 0.000 0.552 40 P HA -0.093 nan 4.420 nan 0.000 0.264 40 P C -0.077 177.277 177.300 0.090 0.000 1.173 40 P CA 0.730 63.750 63.100 -0.134 0.000 0.761 40 P CB 0.330 31.845 31.700 -0.309 0.000 0.794 41 c N 3.914 122.564 118.600 0.083 0.000 2.624 41 c HA 0.514 5.084 4.570 0.000 0.000 0.397 41 c C 1.368 175.521 174.090 0.104 0.000 1.331 41 c CA 0.500 56.899 56.329 0.117 0.000 1.716 41 c CB -0.876 41.685 42.510 0.086 0.000 2.452 41 c HN 0.714 nan 8.230 nan 0.000 0.586 42 G N 1.903 110.783 108.800 0.133 0.000 3.222 42 G HA2 0.569 4.530 3.960 0.000 0.000 0.263 42 G HA3 0.569 4.530 3.960 0.000 0.000 0.263 42 G C 0.709 175.656 174.900 0.077 0.000 1.312 42 G CA 0.541 45.704 45.100 0.104 0.000 0.934 42 G HN 0.519 nan 8.290 nan 0.000 0.577 43 T N -1.427 113.161 114.554 0.056 0.000 3.037 43 T HA 0.022 4.372 4.350 0.000 0.000 0.252 43 T C 0.912 175.618 174.700 0.010 0.000 1.073 43 T CA 0.734 62.853 62.100 0.033 0.000 1.091 43 T CB -0.290 68.593 68.868 0.025 0.000 0.935 43 T HN 0.572 nan 8.240 nan 0.000 0.488 44 Q N 2.641 122.446 119.800 0.009 0.000 3.251 44 Q HA -0.174 4.166 4.340 0.000 0.000 0.380 44 Q C 1.362 177.321 176.000 -0.068 0.000 1.047 44 Q CA 0.298 56.083 55.803 -0.031 0.000 1.231 44 Q CB -0.012 28.699 28.738 -0.045 0.000 1.012 44 Q HN 0.695 nan 8.270 nan 0.000 0.438 45 R N 4.312 124.764 120.500 -0.079 0.000 2.154 45 R HA -0.272 4.068 4.340 0.000 0.000 0.248 45 R C 1.144 177.326 176.300 -0.196 0.000 1.155 45 R CA 2.128 58.161 56.100 -0.112 0.000 0.979 45 R CB -0.332 29.912 30.300 -0.093 0.000 0.869 45 R HN 0.853 nan 8.270 nan 0.000 0.452 46 N N 0.327 118.901 118.700 -0.210 0.000 2.520 46 N HA -0.171 4.569 4.740 0.000 0.000 0.185 46 N C 0.982 176.247 175.510 -0.409 0.000 1.068 46 N CA 0.965 53.826 53.050 -0.314 0.000 0.911 46 N CB -0.178 38.159 38.487 -0.249 0.000 0.961 46 N HN 0.510 nan 8.380 nan 0.000 0.446 47 Q N -0.621 119.023 119.800 -0.261 0.000 2.392 47 Q HA 0.119 4.459 4.340 0.000 0.000 0.203 47 Q C -0.228 175.639 176.000 -0.222 0.000 0.917 47 Q CA 0.154 55.865 55.803 -0.153 0.000 0.939 47 Q CB 0.364 29.111 28.738 0.016 0.000 1.063 47 Q HN 0.380 nan 8.270 nan 0.000 0.516 48 Q N -0.385 119.205 119.800 -0.349 0.000 2.243 48 Q HA 0.214 4.554 4.340 0.000 0.000 0.252 48 Q C -1.526 174.173 176.000 -0.502 0.000 0.909 48 Q CA 0.372 56.030 55.803 -0.241 0.000 0.922 48 Q CB 0.744 29.405 28.738 -0.128 0.000 1.215 48 Q HN 0.063 nan 8.270 nan 0.000 0.427 49 W N 0.848 122.104 121.300 -0.073 0.000 2.702 49 W HA 0.504 5.164 4.660 0.000 0.000 0.331 49 W C -0.447 175.894 176.519 -0.296 0.000 1.049 49 W CA -0.685 56.510 57.345 -0.251 0.000 1.230 49 W CB 1.776 30.973 29.460 -0.438 0.000 1.408 49 W HN 0.276 nan 8.180 nan 0.000 0.492 50 T N 3.676 118.150 114.554 -0.133 0.000 2.758 50 T HA 0.420 4.770 4.350 0.000 0.000 0.285 50 T C -0.958 173.477 174.700 -0.442 0.000 0.981 50 T CA -0.524 61.435 62.100 -0.234 0.000 0.965 50 T CB 0.102 68.840 68.868 -0.217 0.000 0.927 50 T HN -0.008 nan 8.240 nan 0.000 0.448 51 F N 3.481 123.041 119.950 -0.651 0.000 2.390 51 F HA 0.459 4.986 4.527 0.000 0.000 0.361 51 F C 0.165 175.585 175.800 -0.632 0.000 1.124 51 F CA -1.320 56.311 58.000 -0.615 0.000 1.149 51 F CB 0.024 38.492 39.000 -0.887 0.000 1.160 51 F HN 0.497 nan 8.300 nan 0.000 0.501 52 Y N 1.312 121.581 120.300 -0.051 0.000 2.392 52 Y HA 0.239 4.789 4.550 0.000 0.000 0.323 52 Y C 1.593 177.531 175.900 0.063 0.000 1.291 52 Y CA -0.614 57.489 58.100 0.005 0.000 1.345 52 Y CB 0.604 39.069 38.460 0.008 0.000 1.320 52 Y HN 0.470 nan 8.280 nan 0.000 0.518 53 N N 0.809 119.653 118.700 0.240 0.000 2.512 53 N HA -0.121 4.619 4.740 0.000 0.000 0.183 53 N C 0.245 175.845 175.510 0.150 0.000 1.073 53 N CA 0.964 54.122 53.050 0.179 0.000 0.911 53 N CB -0.113 38.464 38.487 0.149 0.000 0.964 53 N HN 0.700 nan 8.380 nan 0.000 0.447 54 D N 0.526 121.020 120.400 0.156 0.000 2.332 54 D HA -0.023 4.617 4.640 0.000 0.000 0.244 54 D C 0.286 176.645 176.300 0.098 0.000 1.136 54 D CA 0.152 54.210 54.000 0.098 0.000 0.884 54 D CB -0.206 40.629 40.800 0.058 0.000 0.906 54 D HN -0.014 nan 8.370 nan 0.000 0.520 55 K N -1.111 119.370 120.400 0.135 0.000 3.407 55 K HA -0.172 4.149 4.320 0.000 0.000 0.312 55 K C -0.068 176.640 176.600 0.179 0.000 1.302 55 K CA 1.334 57.707 56.287 0.144 0.000 0.931 55 K CB -2.422 30.128 32.500 0.084 0.000 1.257 55 K HN 0.598 nan 8.250 nan 0.000 0.454 56 T N -1.053 113.611 114.554 0.182 0.000 2.823 56 T HA 0.724 5.074 4.350 0.000 0.000 0.279 56 T C 0.115 174.919 174.700 0.174 0.000 0.998 56 T CA -0.965 61.253 62.100 0.198 0.000 0.994 56 T CB 1.641 70.579 68.868 0.115 0.000 0.960 56 T HN 0.176 nan 8.240 nan 0.000 0.448 57 I N 3.607 124.226 120.570 0.081 0.000 2.404 57 I HA 0.614 4.785 4.170 0.000 0.000 0.293 57 I C 0.225 176.372 176.117 0.050 0.000 0.992 57 I CA -1.149 60.063 61.300 -0.147 0.000 1.149 57 I CB 1.638 39.301 38.000 -0.562 0.000 1.315 57 I HN 0.748 nan 8.210 nan 0.000 0.446 58 R N 3.141 123.733 120.500 0.154 0.000 2.651 58 R HA 0.717 5.057 4.340 0.000 0.000 0.278 58 R C -1.271 175.087 176.300 0.096 0.000 1.010 58 R CA -0.761 55.462 56.100 0.206 0.000 0.896 58 R CB 1.925 32.295 30.300 0.116 0.000 1.211 58 R HN 0.532 nan 8.270 nan 0.000 0.456 59 S N 2.525 118.161 115.700 -0.105 0.000 2.472 59 S HA 0.390 4.860 4.470 0.000 0.000 0.303 59 S C 0.486 174.942 174.600 -0.239 0.000 1.099 59 S CA -0.587 57.350 58.200 -0.439 0.000 1.077 59 S CB 0.658 63.167 63.200 -1.153 0.000 1.031 59 S HN 0.842 nan 8.310 nan 0.000 0.487 60 M N 3.532 123.015 119.600 -0.195 0.000 2.503 60 M HA -0.252 4.229 4.480 0.000 0.000 0.199 60 M C 1.052 177.313 176.300 -0.066 0.000 0.466 60 M CA 1.311 56.541 55.300 -0.117 0.000 0.510 60 M CB -1.751 30.773 32.600 -0.126 0.000 1.858 60 M HN 1.307 nan 8.290 nan 0.000 0.799 61 G N -1.128 107.647 108.800 -0.041 0.000 2.299 61 G HA2 -0.298 3.662 3.960 0.000 0.000 0.237 61 G HA3 -0.298 3.662 3.960 0.000 0.000 0.237 61 G C 0.105 174.988 174.900 -0.028 0.000 1.027 61 G CA 0.525 45.610 45.100 -0.025 0.000 0.619 61 G HN 0.427 nan 8.290 nan 0.000 0.513 62 K N 0.776 121.165 120.400 -0.019 0.000 2.249 62 K HA 0.581 4.901 4.320 0.000 0.000 0.280 62 K C 0.598 177.230 176.600 0.054 0.000 1.033 62 K CA -0.324 55.968 56.287 0.008 0.000 0.946 62 K CB 0.920 33.429 32.500 0.014 0.000 1.005 62 K HN 0.296 nan 8.250 nan 0.000 0.469 63 c N 3.288 121.923 118.600 0.058 0.000 2.652 63 c HA 0.166 4.737 4.570 0.000 0.000 0.412 63 c C 0.726 174.910 174.090 0.157 0.000 1.294 63 c CA -0.628 55.762 56.329 0.101 0.000 2.127 63 c CB -0.118 42.436 42.510 0.074 0.000 2.691 63 c HN 0.761 nan 8.230 nan 0.000 0.615 64 M N 3.390 123.093 119.600 0.172 0.000 2.194 64 M HA 0.193 4.673 4.480 0.000 0.000 0.347 64 M C -0.359 176.133 176.300 0.319 0.000 1.439 64 M CA 0.864 56.226 55.300 0.104 0.000 1.131 64 M CB 0.022 32.424 32.600 -0.329 0.000 1.733 64 M HN 0.815 nan 8.290 nan 0.000 0.467 65 T N 3.861 118.572 114.554 0.261 0.000 2.887 65 T HA 0.631 4.981 4.350 0.000 0.000 0.288 65 T C -0.587 174.281 174.700 0.280 0.000 1.021 65 T CA -0.718 61.549 62.100 0.279 0.000 1.000 65 T CB 1.711 70.660 68.868 0.136 0.000 1.034 65 T HN 0.702 nan 8.240 nan 0.000 0.467 66 A N 2.305 125.260 122.820 0.224 0.000 2.343 66 A HA 0.341 4.661 4.320 0.000 0.000 0.305 66 A C 1.470 179.038 177.584 -0.026 0.000 1.308 66 A CA -0.544 51.572 52.037 0.131 0.000 0.949 66 A CB -0.383 18.624 19.000 0.012 0.000 1.148 66 A HN 0.888 nan 8.150 nan 0.000 0.545 67 N N 2.808 121.437 118.700 -0.117 0.000 2.096 67 N HA -0.115 4.625 4.740 0.000 0.000 0.195 67 N C 0.774 176.152 175.510 -0.221 0.000 1.017 67 N CA 2.302 55.177 53.050 -0.292 0.000 0.870 67 N CB 0.008 37.956 38.487 -0.898 0.000 1.024 67 N HN 0.795 nan 8.380 nan 0.000 0.434 68 G N -2.105 106.582 108.800 -0.188 0.000 2.680 68 G HA2 0.533 4.494 3.960 0.000 0.000 0.290 68 G HA3 0.533 4.494 3.960 0.000 0.000 0.290 68 G C -1.115 173.725 174.900 -0.100 0.000 1.355 68 G CA -0.558 44.463 45.100 -0.132 0.000 0.903 68 G HN 0.117 nan 8.290 nan 0.000 0.474 69 L N 1.615 122.784 121.223 -0.090 0.000 2.984 69 L HA 0.354 4.695 4.340 0.000 0.000 0.246 69 L C 0.246 177.075 176.870 -0.068 0.000 1.268 69 L CA -0.726 54.060 54.840 -0.090 0.000 1.054 69 L CB -1.006 40.992 42.059 -0.101 0.000 1.393 69 L HN 0.568 nan 8.230 nan 0.000 0.532 70 N N -2.522 116.145 118.700 -0.054 0.000 2.357 70 N HA 0.203 4.943 4.740 0.000 0.000 0.284 70 N C -0.568 174.930 175.510 -0.021 0.000 1.236 70 N CA -0.703 52.325 53.050 -0.037 0.000 0.774 70 N CB 1.302 39.768 38.487 -0.034 0.000 1.534 70 N HN -0.205 nan 8.380 nan 0.000 0.478 71 S N -0.653 115.040 115.700 -0.012 0.000 2.673 71 S HA 0.252 4.722 4.470 0.000 0.000 0.308 71 S C 1.333 175.940 174.600 0.012 0.000 1.246 71 S CA 1.588 59.789 58.200 0.003 0.000 1.077 71 S CB -0.992 62.209 63.200 0.002 0.000 0.814 71 S HN 0.945 nan 8.310 nan 0.000 0.503 72 G N 3.500 112.317 108.800 0.028 0.000 2.259 72 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 72 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 72 G C 0.301 175.230 174.900 0.049 0.000 1.001 72 G CA 0.066 45.192 45.100 0.043 0.000 0.627 72 G HN 0.849 nan 8.290 nan 0.000 0.501 73 S N 1.535 117.241 115.700 0.010 0.000 2.537 73 S HA 0.485 4.955 4.470 0.000 0.000 0.286 73 S C 0.378 174.987 174.600 0.015 0.000 1.299 73 S CA 0.031 58.203 58.200 -0.048 0.000 1.067 73 S CB -0.044 63.099 63.200 -0.096 0.000 0.864 73 S HN 0.871 nan 8.310 nan 0.000 0.494 74 Y N 2.309 122.636 120.300 0.045 0.000 2.300 74 Y HA 0.686 5.236 4.550 0.000 0.000 0.328 74 Y C -0.221 175.712 175.900 0.055 0.000 1.270 74 Y CA -1.333 56.795 58.100 0.047 0.000 1.352 74 Y CB 0.126 38.610 38.460 0.040 0.000 1.286 74 Y HN 0.405 nan 8.280 nan 0.000 0.536 75 I N 4.990 125.763 120.570 0.337 0.000 2.498 75 I HA 0.429 4.600 4.170 0.000 0.000 0.301 75 I C 0.215 176.499 176.117 0.279 0.000 0.984 75 I CA -0.621 60.811 61.300 0.220 0.000 1.204 75 I CB 1.542 39.552 38.000 0.018 0.000 1.362 75 I HN 0.853 nan 8.210 nan 0.000 0.471 76 M N 6.331 126.067 119.600 0.227 0.000 3.008 76 M HA 0.555 5.036 4.480 0.000 0.000 0.271 76 M C -1.873 174.528 176.300 0.168 0.000 1.265 76 M CA -0.710 54.714 55.300 0.207 0.000 0.817 76 M CB 1.754 34.536 32.600 0.303 0.000 1.638 76 M HN 0.510 nan 8.290 nan 0.000 0.479 77 I N -0.315 120.347 120.570 0.152 0.000 2.793 77 I HA 0.947 5.117 4.170 0.000 0.000 0.313 77 I C -0.106 176.072 176.117 0.102 0.000 0.998 77 I CA -0.398 60.984 61.300 0.136 0.000 1.140 77 I CB 1.851 39.921 38.000 0.116 0.000 1.327 77 I HN 0.981 nan 8.210 nan 0.000 0.491 78 T N 0.340 114.942 114.554 0.080 0.000 2.652 78 T HA 0.085 4.435 4.350 0.000 0.000 0.303 78 T C -1.866 172.854 174.700 0.033 0.000 1.738 78 T CA -0.723 61.409 62.100 0.054 0.000 0.969 78 T CB 1.283 70.185 68.868 0.056 0.000 1.778 78 T HN 0.940 nan 8.240 nan 0.000 0.494 79 D N 0.782 121.192 120.400 0.017 0.000 2.417 79 D HA 0.140 4.780 4.640 0.000 0.000 0.250 79 D C 1.477 177.775 176.300 -0.003 0.000 1.166 79 D CA -0.144 53.856 54.000 -0.000 0.000 0.881 79 D CB 0.910 41.706 40.800 -0.006 0.000 1.164 79 D HN 0.637 nan 8.370 nan 0.000 0.467 80 c N 2.350 120.940 118.600 -0.017 0.000 2.440 80 c HA -0.138 4.433 4.570 0.000 0.000 0.278 80 c C 2.908 176.981 174.090 -0.029 0.000 1.295 80 c CA 0.936 57.250 56.329 -0.024 0.000 1.738 80 c CB -1.299 41.178 42.510 -0.055 0.000 1.987 80 c HN 0.806 nan 8.230 nan 0.000 0.492 81 S N 1.497 117.178 115.700 -0.032 0.000 2.419 81 S HA -0.166 4.305 4.470 0.000 0.000 0.233 81 S C 1.538 176.125 174.600 -0.022 0.000 1.016 81 S CA 2.209 60.391 58.200 -0.029 0.000 0.974 81 S CB -0.701 62.481 63.200 -0.029 0.000 0.786 81 S HN 0.766 nan 8.310 nan 0.000 0.492 82 T N -1.622 112.922 114.554 -0.017 0.000 3.010 82 T HA 0.673 5.023 4.350 0.000 0.000 0.257 82 T C 0.662 175.354 174.700 -0.013 0.000 1.020 82 T CA 0.137 62.229 62.100 -0.014 0.000 0.938 82 T CB 0.074 68.936 68.868 -0.010 0.000 1.049 82 T HN 0.550 nan 8.240 nan 0.000 0.522 83 A N 1.515 124.328 122.820 -0.011 0.000 2.327 83 A HA 0.785 5.105 4.320 0.000 0.000 0.255 83 A C 0.709 178.279 177.584 -0.024 0.000 1.099 83 A CA -0.286 51.745 52.037 -0.010 0.000 0.801 83 A CB -0.299 18.703 19.000 0.004 0.000 1.062 83 A HN 0.748 nan 8.150 nan 0.000 0.496 84 A N -0.044 122.757 122.820 -0.033 0.000 2.366 84 A HA 0.475 4.795 4.320 0.000 0.000 0.272 84 A C 0.276 177.822 177.584 -0.064 0.000 1.135 84 A CA -0.221 51.786 52.037 -0.049 0.000 0.804 84 A CB -0.098 18.866 19.000 -0.060 0.000 1.064 84 A HN 0.800 nan 8.150 nan 0.000 0.499 85 E N 1.961 122.124 120.200 -0.062 0.000 2.614 85 E HA 0.159 4.509 4.350 0.000 0.000 0.321 85 E C -0.178 176.362 176.600 -0.099 0.000 1.354 85 E CA 0.986 57.344 56.400 -0.070 0.000 1.469 85 E CB -0.189 29.479 29.700 -0.054 0.000 1.197 85 E HN 0.658 nan 8.360 nan 0.000 0.497 86 D N -0.422 119.893 120.400 -0.141 0.000 1.490 86 D HA -0.055 4.585 4.640 0.000 0.000 0.826 86 D C 1.056 177.172 176.300 -0.307 0.000 0.451 86 D CA 0.331 54.209 54.000 -0.202 0.000 1.354 86 D CB -1.040 39.664 40.800 -0.159 0.000 1.048 86 D HN 0.155 nan 8.370 nan 0.000 0.389 87 A N 0.070 122.750 122.820 -0.233 0.000 2.251 87 A HA 0.375 4.695 4.320 0.000 0.000 0.209 87 A C 1.603 179.070 177.584 -0.196 0.000 1.187 87 A CA 1.428 53.319 52.037 -0.242 0.000 0.823 87 A CB -0.146 18.787 19.000 -0.113 0.000 0.846 87 A HN 0.235 nan 8.150 nan 0.000 0.486 88 T N -1.628 112.799 114.554 -0.212 0.000 3.043 88 T HA 0.226 4.576 4.350 0.000 0.000 0.272 88 T C 0.125 174.743 174.700 -0.136 0.000 0.990 88 T CA 0.072 62.147 62.100 -0.041 0.000 0.897 88 T CB -0.156 68.719 68.868 0.011 0.000 1.111 88 T HN 0.242 nan 8.240 nan 0.000 0.529 89 K N 1.412 121.561 120.400 -0.419 0.000 2.234 89 K HA 0.529 4.849 4.320 0.000 0.000 0.277 89 K C -1.585 174.662 176.600 -0.589 0.000 1.038 89 K CA -0.363 55.733 56.287 -0.318 0.000 0.888 89 K CB 0.783 33.153 32.500 -0.217 0.000 1.091 89 K HN 0.183 nan 8.250 nan 0.000 0.467 90 W N 1.074 122.359 121.300 -0.025 0.000 2.962 90 W HA 0.451 5.111 4.660 0.000 0.000 0.341 90 W C -0.453 176.070 176.519 0.007 0.000 1.155 90 W CA -0.699 56.627 57.345 -0.033 0.000 1.165 90 W CB 1.570 30.986 29.460 -0.074 0.000 1.435 90 W HN 0.366 nan 8.180 nan 0.000 0.546 91 E N 0.731 121.085 120.200 0.258 0.000 2.234 91 E HA 0.566 4.916 4.350 0.000 0.000 0.266 91 E C -1.635 175.058 176.600 0.155 0.000 0.877 91 E CA -0.706 55.794 56.400 0.167 0.000 0.758 91 E CB 2.100 31.858 29.700 0.096 0.000 1.170 91 E HN 0.238 nan 8.360 nan 0.000 0.415 92 V N 5.913 125.911 119.914 0.138 0.000 2.313 92 V HA 0.327 4.447 4.120 0.000 0.000 0.278 92 V C -0.180 175.961 176.094 0.079 0.000 1.017 92 V CA -0.603 61.763 62.300 0.110 0.000 0.823 92 V CB 0.418 32.306 31.823 0.110 0.000 1.010 92 V HN 0.550 nan 8.190 nan 0.000 0.443 93 L N 5.032 126.293 121.223 0.064 0.000 2.360 93 L HA 0.545 4.886 4.340 0.000 0.000 0.271 93 L C 1.760 178.647 176.870 0.028 0.000 1.057 93 L CA -0.748 54.112 54.840 0.033 0.000 0.803 93 L CB 1.268 43.328 42.059 0.001 0.000 1.207 93 L HN 0.626 nan 8.230 nan 0.000 0.445 94 I N -1.286 119.298 120.570 0.025 0.000 2.335 94 I HA -0.230 3.941 4.170 0.000 0.000 0.251 94 I C 1.652 177.782 176.117 0.022 0.000 1.129 94 I CA 1.490 62.836 61.300 0.075 0.000 1.402 94 I CB -0.563 37.531 38.000 0.155 0.000 1.069 94 I HN 0.815 nan 8.210 nan 0.000 0.424 95 D N 1.845 122.081 120.400 -0.273 0.000 2.403 95 D HA -0.031 4.610 4.640 0.000 0.000 0.227 95 D C 1.634 177.871 176.300 -0.106 0.000 0.995 95 D CA 0.926 54.583 54.000 -0.571 0.000 0.928 95 D CB -0.595 39.777 40.800 -0.712 0.000 0.887 95 D HN 0.654 nan 8.370 nan 0.000 0.529 96 G N -1.001 107.811 108.800 0.019 0.000 2.142 96 G HA2 -0.226 3.735 3.960 0.000 0.000 0.225 96 G HA3 -0.226 3.735 3.960 0.000 0.000 0.225 96 G C -0.015 174.968 174.900 0.140 0.000 1.015 96 G CA 0.124 45.291 45.100 0.111 0.000 0.716 96 G HN 0.470 nan 8.290 nan 0.000 0.508 97 S N -0.091 115.662 115.700 0.089 0.000 2.438 97 S HA 0.675 5.145 4.470 0.000 0.000 0.316 97 S C 0.442 175.114 174.600 0.120 0.000 1.084 97 S CA -0.549 57.717 58.200 0.110 0.000 1.107 97 S CB 0.519 63.736 63.200 0.028 0.000 0.981 97 S HN 0.353 nan 8.310 nan 0.000 0.466 98 I N 6.118 126.778 120.570 0.150 0.000 2.306 98 I HA 0.436 4.606 4.170 0.000 0.000 0.288 98 I C -0.046 176.153 176.117 0.138 0.000 1.036 98 I CA -0.204 61.146 61.300 0.083 0.000 1.221 98 I CB 0.602 38.523 38.000 -0.132 0.000 1.385 98 I HN 0.484 nan 8.210 nan 0.000 0.472 99 I N 6.731 127.400 120.570 0.165 0.000 2.846 99 I HA 0.398 4.568 4.170 0.000 0.000 0.307 99 I C -1.128 175.060 176.117 0.119 0.000 1.053 99 I CA -0.656 60.729 61.300 0.141 0.000 1.050 99 I CB 2.327 40.356 38.000 0.049 0.000 1.239 99 I HN 0.541 nan 8.210 nan 0.000 0.439 100 N N 7.082 125.761 118.700 -0.035 0.000 2.462 100 N HA 0.287 5.027 4.740 0.000 0.000 0.242 100 N C -2.210 173.186 175.510 -0.189 0.000 1.010 100 N CA -1.611 51.259 53.050 -0.301 0.000 0.939 100 N CB 1.686 39.850 38.487 -0.539 0.000 1.127 100 N HN 0.363 nan 8.380 nan 0.000 0.509 101 P HA -0.232 nan 4.420 nan 0.000 0.218 101 P C 1.279 178.516 177.300 -0.105 0.000 1.165 101 P CA 1.930 64.969 63.100 -0.102 0.000 0.922 101 P CB 0.160 31.806 31.700 -0.090 0.000 0.794 102 S N 0.037 115.655 115.700 -0.136 0.000 2.378 102 S HA -0.214 4.256 4.470 0.000 0.000 0.221 102 S C 2.195 176.734 174.600 -0.102 0.000 1.037 102 S CA 2.162 60.292 58.200 -0.116 0.000 1.069 102 S CB -1.729 61.390 63.200 -0.135 0.000 1.006 102 S HN 0.368 nan 8.310 nan 0.000 0.423 103 S N 1.092 116.719 115.700 -0.122 0.000 2.406 103 S HA 0.246 4.716 4.470 0.000 0.000 0.228 103 S C 1.811 176.366 174.600 -0.075 0.000 1.020 103 S CA 1.188 59.331 58.200 -0.096 0.000 0.965 103 S CB -0.757 62.379 63.200 -0.106 0.000 0.798 103 S HN 1.426 nan 8.310 nan 0.000 0.488 104 G N 0.533 109.285 108.800 -0.079 0.000 2.176 104 G HA2 -0.212 3.748 3.960 0.000 0.000 0.253 104 G HA3 -0.212 3.748 3.960 0.000 0.000 0.253 104 G C -0.048 174.824 174.900 -0.047 0.000 0.979 104 G CA 0.331 45.397 45.100 -0.057 0.000 0.641 104 G HN 0.576 nan 8.290 nan 0.000 0.530 105 L N 0.737 121.932 121.223 -0.046 0.000 2.395 105 L HA 0.661 5.001 4.340 0.000 0.000 0.269 105 L C 1.022 177.905 176.870 0.022 0.000 1.133 105 L CA -0.755 54.074 54.840 -0.018 0.000 0.812 105 L CB 1.490 43.542 42.059 -0.013 0.000 1.125 105 L HN 0.327 nan 8.230 nan 0.000 0.452 106 V N 0.959 120.900 119.914 0.045 0.000 2.715 106 V HA 0.498 4.618 4.120 0.000 0.000 0.310 106 V C -0.022 176.157 176.094 0.142 0.000 1.054 106 V CA -1.125 61.234 62.300 0.098 0.000 0.928 106 V CB 1.736 33.592 31.823 0.056 0.000 1.007 106 V HN 0.866 nan 8.190 nan 0.000 0.437 107 M N 3.805 123.490 119.600 0.141 0.000 2.248 107 M HA 0.329 4.809 4.480 0.000 0.000 0.343 107 M C -0.206 176.275 176.300 0.301 0.000 1.243 107 M CA 1.347 56.680 55.300 0.055 0.000 1.025 107 M CB 0.155 32.517 32.600 -0.396 0.000 1.759 107 M HN 1.020 nan 8.290 nan 0.000 0.452 108 T N 4.025 118.758 114.554 0.298 0.000 2.903 108 T HA 0.755 5.105 4.350 0.000 0.000 0.299 108 T C -1.273 173.658 174.700 0.386 0.000 1.093 108 T CA -0.633 61.678 62.100 0.352 0.000 1.002 108 T CB 1.878 70.853 68.868 0.179 0.000 1.127 108 T HN 0.708 nan 8.240 nan 0.000 0.488 109 A N 2.787 125.777 122.820 0.283 0.000 2.709 109 A HA 0.643 4.963 4.320 0.000 0.000 0.332 109 A C -2.035 175.599 177.584 0.083 0.000 1.241 109 A CA -1.597 50.560 52.037 0.199 0.000 0.782 109 A CB 0.310 19.367 19.000 0.096 0.000 1.109 109 A HN 0.511 nan 8.150 nan 0.000 0.472 110 P HA -0.173 nan 4.420 nan 0.000 0.218 110 P C 0.751 178.071 177.300 0.034 0.000 1.150 110 P CA 2.222 65.356 63.100 0.056 0.000 0.841 110 P CB 0.303 32.041 31.700 0.063 0.000 0.784 111 S N -3.584 112.139 115.700 0.038 0.000 2.638 111 S HA 0.589 5.059 4.470 0.000 0.000 0.274 111 S C 0.704 175.317 174.600 0.021 0.000 1.157 111 S CA -0.237 57.976 58.200 0.022 0.000 0.826 111 S CB 1.193 64.409 63.200 0.026 0.000 1.139 111 S HN 0.016 nan 8.310 nan 0.000 0.474 112 G N 0.218 109.022 108.800 0.007 0.000 3.284 112 G HA2 0.509 4.469 3.960 0.000 0.000 0.236 112 G HA3 0.509 4.469 3.960 0.000 0.000 0.236 112 G C 0.395 175.305 174.900 0.016 0.000 1.158 112 G CA 0.200 45.304 45.100 0.008 0.000 0.774 112 G HN 1.162 nan 8.290 nan 0.000 0.545 113 A N 1.282 124.115 122.820 0.022 0.000 2.354 113 A HA 0.574 4.895 4.320 0.000 0.000 0.281 113 A C 0.981 178.587 177.584 0.037 0.000 1.174 113 A CA -0.068 51.979 52.037 0.016 0.000 0.828 113 A CB 0.139 19.149 19.000 0.018 0.000 1.099 113 A HN 0.817 nan 8.150 nan 0.000 0.516 114 S N 2.612 118.316 115.700 0.007 0.000 2.558 114 S HA 0.263 4.733 4.470 0.000 0.000 0.291 114 S C 0.796 175.482 174.600 0.143 0.000 1.306 114 S CA 0.744 58.972 58.200 0.047 0.000 1.056 114 S CB 0.506 63.607 63.200 -0.164 0.000 0.836 114 S HN 1.137 nan 8.310 nan 0.000 0.504 115 R N -0.287 120.368 120.500 0.259 0.000 2.752 115 R HA -0.129 4.211 4.340 0.000 0.000 0.430 115 R C -0.082 176.299 176.300 0.136 0.000 0.397 115 R CA 1.092 57.330 56.100 0.231 0.000 1.419 115 R CB -2.231 28.185 30.300 0.194 0.000 1.974 115 R HN 0.802 nan 8.270 nan 0.000 0.286 116 T N 2.005 116.634 114.554 0.125 0.000 2.831 116 T HA 0.093 4.443 4.350 0.000 0.000 0.291 116 T C 0.070 174.833 174.700 0.105 0.000 0.981 116 T CA 0.967 63.128 62.100 0.102 0.000 1.174 116 T CB 0.719 69.649 68.868 0.103 0.000 0.929 116 T HN 0.123 nan 8.240 nan 0.000 0.532 117 T N 6.065 120.663 114.554 0.074 0.000 2.814 117 T HA 0.303 4.654 4.350 0.000 0.000 0.297 117 T C 0.679 175.437 174.700 0.097 0.000 0.956 117 T CA -0.574 61.561 62.100 0.059 0.000 1.123 117 T CB 0.258 69.128 68.868 0.004 0.000 0.902 117 T HN 0.338 nan 8.240 nan 0.000 0.528 118 L N 4.119 125.399 121.223 0.095 0.000 2.417 118 L HA 0.549 4.889 4.340 0.000 0.000 0.268 118 L C -0.026 176.909 176.870 0.109 0.000 1.158 118 L CA -0.518 54.383 54.840 0.103 0.000 0.819 118 L CB 0.273 42.332 42.059 -0.001 0.000 1.112 118 L HN 0.481 nan 8.230 nan 0.000 0.458 119 L N 1.733 123.028 121.223 0.121 0.000 2.301 119 L HA 0.579 4.919 4.340 0.000 0.000 0.249 119 L C -0.817 176.123 176.870 0.117 0.000 1.069 119 L CA -0.791 54.127 54.840 0.130 0.000 0.865 119 L CB 1.705 43.844 42.059 0.133 0.000 1.467 119 L HN 0.354 nan 8.230 nan 0.000 0.419 120 L N 1.081 122.371 121.223 0.113 0.000 2.282 120 L HA 0.558 4.899 4.340 0.000 0.000 0.288 120 L C -0.595 176.318 176.870 0.071 0.000 1.033 120 L CA 0.041 54.947 54.840 0.110 0.000 0.807 120 L CB 1.772 43.886 42.059 0.091 0.000 1.209 120 L HN 0.715 nan 8.230 nan 0.000 0.423 121 E N 1.975 122.214 120.200 0.065 0.000 2.456 121 E HA 0.309 4.659 4.350 0.000 0.000 0.276 121 E C -1.062 175.547 176.600 0.014 0.000 0.981 121 E CA -0.823 55.600 56.400 0.040 0.000 0.814 121 E CB 1.741 31.471 29.700 0.050 0.000 1.382 121 E HN 0.470 nan 8.360 nan 0.000 0.459 122 N N 1.210 119.909 118.700 -0.002 0.000 2.497 122 N HA 0.084 4.824 4.740 0.000 0.000 0.268 122 N C -0.823 174.659 175.510 -0.047 0.000 1.171 122 N CA -0.120 52.916 53.050 -0.023 0.000 0.948 122 N CB 0.354 38.829 38.487 -0.021 0.000 1.069 122 N HN 0.276 nan 8.380 nan 0.000 0.460 123 N N 2.683 121.330 118.700 -0.087 0.000 2.406 123 N HA -0.001 4.739 4.740 0.000 0.000 0.274 123 N C 0.138 175.516 175.510 -0.220 0.000 1.249 123 N CA 0.116 53.048 53.050 -0.196 0.000 0.951 123 N CB -0.022 38.302 38.487 -0.272 0.000 1.241 123 N HN 0.592 nan 8.380 nan 0.000 0.485 124 I N -0.113 120.366 120.570 -0.150 0.000 3.974 124 I HA 0.267 4.437 4.170 0.000 0.000 0.334 124 I C -0.372 175.779 176.117 0.058 0.000 1.437 124 I CA -0.502 60.785 61.300 -0.023 0.000 1.113 124 I CB -0.384 37.605 38.000 -0.018 0.000 1.063 124 I HN 0.316 nan 8.210 nan 0.000 0.400 125 H N 0.413 119.452 119.070 -0.053 0.000 2.971 125 H HA -0.184 4.372 4.556 0.000 0.000 0.281 125 H C 1.002 176.289 175.328 -0.068 0.000 1.131 125 H CA 0.458 56.469 56.048 -0.062 0.000 1.166 125 H CB -1.763 27.945 29.762 -0.090 0.000 1.311 125 H HN 0.732 nan 8.280 nan 0.000 0.349 126 A N 0.466 123.296 122.820 0.016 0.000 2.455 126 A HA 0.531 4.851 4.320 0.000 0.000 0.244 126 A C 1.739 179.298 177.584 -0.041 0.000 1.099 126 A CA 0.369 52.400 52.037 -0.011 0.000 0.786 126 A CB 0.062 19.055 19.000 -0.012 0.000 1.051 126 A HN 0.709 nan 8.150 nan 0.000 0.508 127 A N 0.107 122.889 122.820 -0.064 0.000 2.168 127 A HA 0.100 4.420 4.320 0.000 0.000 0.215 127 A C 2.075 179.569 177.584 -0.150 0.000 1.152 127 A CA 1.589 53.572 52.037 -0.091 0.000 0.716 127 A CB -0.805 18.149 19.000 -0.076 0.000 0.794 127 A HN 1.581 nan 8.150 nan 0.000 0.465 128 S N -0.707 114.919 115.700 -0.123 0.000 2.561 128 S HA -0.049 4.422 4.470 0.000 0.000 0.225 128 S C 1.159 175.647 174.600 -0.186 0.000 0.977 128 S CA 0.631 58.738 58.200 -0.156 0.000 0.926 128 S CB -0.209 62.957 63.200 -0.056 0.000 0.769 128 S HN 0.694 nan 8.310 nan 0.000 0.533 129 Q N 0.910 120.635 119.800 -0.125 0.000 2.172 129 Q HA 0.316 4.656 4.340 0.000 0.000 0.217 129 Q C 0.294 176.244 176.000 -0.082 0.000 0.832 129 Q CA -0.187 55.628 55.803 0.020 0.000 1.010 129 Q CB 0.948 29.725 28.738 0.064 0.000 1.133 129 Q HN 0.553 nan 8.270 nan 0.000 0.489 130 G N 0.788 109.369 108.800 -0.366 0.000 2.347 130 G HA2 0.418 4.378 3.960 0.000 0.000 0.314 130 G HA3 0.418 4.378 3.960 0.000 0.000 0.314 130 G C -1.466 173.148 174.900 -0.476 0.000 1.126 130 G CA -0.286 44.667 45.100 -0.245 0.000 0.929 130 G HN 0.088 nan 8.290 nan 0.000 0.441 131 W N 0.488 121.815 121.300 0.046 0.000 2.962 131 W HA 0.662 5.322 4.660 0.000 0.000 0.341 131 W C -0.168 176.384 176.519 0.055 0.000 1.155 131 W CA -0.769 56.602 57.345 0.043 0.000 1.165 131 W CB 2.409 31.873 29.460 0.006 0.000 1.435 131 W HN 0.380 nan 8.180 nan 0.000 0.546 132 T N 1.949 116.683 114.554 0.300 0.000 3.031 132 T HA 0.353 4.703 4.350 0.000 0.000 0.305 132 T C -1.298 173.513 174.700 0.184 0.000 0.985 132 T CA -0.610 61.607 62.100 0.195 0.000 1.008 132 T CB 0.898 69.851 68.868 0.142 0.000 1.005 132 T HN 0.420 nan 8.240 nan 0.000 0.444 133 V N 3.060 123.063 119.914 0.147 0.000 2.364 133 V HA 0.947 5.067 4.120 0.000 0.000 0.272 133 V C -0.258 175.890 176.094 0.090 0.000 1.036 133 V CA -0.007 62.381 62.300 0.147 0.000 0.880 133 V CB 0.632 32.547 31.823 0.154 0.000 0.991 133 V HN 0.964 nan 8.190 nan 0.000 0.460 134 S N 4.041 119.813 115.700 0.119 0.000 2.595 134 S HA 0.448 4.918 4.470 0.000 0.000 0.270 134 S C -0.026 174.638 174.600 0.106 0.000 1.145 134 S CA -0.531 57.719 58.200 0.083 0.000 0.825 134 S CB 1.661 64.891 63.200 0.050 0.000 1.107 134 S HN 0.627 nan 8.310 nan 0.000 0.461 135 N N 1.103 119.853 118.700 0.083 0.000 2.416 135 N HA 0.109 4.849 4.740 0.000 0.000 0.177 135 N C -0.383 175.162 175.510 0.058 0.000 1.036 135 N CA 0.612 53.712 53.050 0.083 0.000 0.901 135 N CB -0.242 38.287 38.487 0.071 0.000 0.976 135 N HN 0.724 nan 8.380 nan 0.000 0.444 136 D N 0.770 121.194 120.400 0.040 0.000 2.393 136 D HA 0.025 4.665 4.640 0.000 0.000 0.232 136 D C 0.558 176.871 176.300 0.021 0.000 1.192 136 D CA -0.094 53.919 54.000 0.022 0.000 0.882 136 D CB 1.032 41.837 40.800 0.008 0.000 1.038 136 D HN -0.205 nan 8.370 nan 0.000 0.499 137 V N 4.131 124.056 119.914 0.018 0.000 3.623 137 V HA 0.033 4.153 4.120 0.000 0.000 0.271 137 V C 0.341 176.408 176.094 -0.044 0.000 1.248 137 V CA 0.530 62.836 62.300 0.010 0.000 1.156 137 V CB -0.179 31.663 31.823 0.032 0.000 0.870 137 V HN 0.483 nan 8.190 nan 0.000 0.453 138 Q N 2.084 121.850 119.800 -0.057 0.000 2.227 138 Q HA 0.421 4.762 4.340 0.000 0.000 0.245 138 Q C -2.389 173.527 176.000 -0.140 0.000 0.926 138 Q CA -2.083 53.656 55.803 -0.107 0.000 0.895 138 Q CB 0.774 29.468 28.738 -0.072 0.000 1.230 138 Q HN 0.238 nan 8.270 nan 0.000 0.450 139 P HA 0.322 nan 4.420 nan 0.000 0.282 139 P C -0.536 176.713 177.300 -0.085 0.000 1.249 139 P CA -0.490 62.478 63.100 -0.220 0.000 0.806 139 P CB 0.707 32.114 31.700 -0.488 0.000 0.984 140 I N 2.003 122.553 120.570 -0.033 0.000 2.379 140 I HA 0.230 4.401 4.170 0.000 0.000 0.290 140 I C 0.929 177.060 176.117 0.024 0.000 1.063 140 I CA -0.058 61.234 61.300 -0.013 0.000 1.351 140 I CB 0.353 38.336 38.000 -0.028 0.000 1.410 140 I HN 0.346 nan 8.210 nan 0.000 0.505 141 A N 5.490 128.325 122.820 0.026 0.000 2.366 141 A HA 0.705 5.026 4.320 0.000 0.000 0.272 141 A C 0.309 177.925 177.584 0.053 0.000 1.135 141 A CA -0.021 52.049 52.037 0.055 0.000 0.804 141 A CB 0.103 19.123 19.000 0.033 0.000 1.064 141 A HN 0.746 nan 8.150 nan 0.000 0.499 142 T N -0.230 114.382 114.554 0.097 0.000 2.762 142 T HA 0.604 4.954 4.350 0.000 0.000 0.301 142 T C -0.847 173.961 174.700 0.180 0.000 1.299 142 T CA -0.778 61.379 62.100 0.095 0.000 1.005 142 T CB 0.753 69.646 68.868 0.042 0.000 1.377 142 T HN 0.491 nan 8.240 nan 0.000 0.504 143 L N 1.327 122.642 121.223 0.153 0.000 2.296 143 L HA 0.556 4.896 4.340 0.000 0.000 0.286 143 L C -0.574 176.422 176.870 0.210 0.000 1.023 143 L CA -1.186 53.779 54.840 0.208 0.000 0.812 143 L CB 1.176 43.312 42.059 0.128 0.000 1.223 143 L HN 0.645 nan 8.230 nan 0.000 0.421 144 I N 5.285 126.026 120.570 0.285 0.000 2.276 144 I HA 0.157 4.327 4.170 0.000 0.000 0.290 144 I C -0.076 176.194 176.117 0.255 0.000 1.109 144 I CA -0.428 60.983 61.300 0.184 0.000 1.229 144 I CB 0.923 38.881 38.000 -0.069 0.000 1.452 144 I HN 0.233 nan 8.210 nan 0.000 0.497 145 V N 5.139 125.181 119.914 0.214 0.000 2.607 145 V HA 0.744 4.864 4.120 0.000 0.000 0.289 145 V C 0.793 176.970 176.094 0.137 0.000 1.053 145 V CA -0.210 62.185 62.300 0.160 0.000 0.996 145 V CB 1.257 33.134 31.823 0.090 0.000 0.995 145 V HN 0.853 nan 8.190 nan 0.000 0.476 146 G N 0.499 109.295 108.800 -0.007 0.000 2.749 146 G HA2 0.430 4.390 3.960 0.000 0.000 0.300 146 G HA3 0.430 4.390 3.960 0.000 0.000 0.300 146 G C -0.370 174.395 174.900 -0.225 0.000 1.352 146 G CA -0.069 44.840 45.100 -0.318 0.000 0.789 146 G HN 0.491 nan 8.290 nan 0.000 0.509 147 Y N 0.704 120.693 120.300 -0.517 0.000 1.700 147 Y HA -0.370 4.181 4.550 0.000 0.000 0.117 147 Y C 1.685 177.477 175.900 -0.181 0.000 0.881 147 Y CA 2.961 60.868 58.100 -0.322 0.000 0.585 147 Y CB -0.925 37.364 38.460 -0.285 0.000 0.546 147 Y HN 0.533 nan 8.280 nan 0.000 0.716 148 N N 1.412 119.847 118.700 -0.441 0.000 2.378 148 N HA 0.125 4.866 4.740 0.000 0.000 0.243 148 N C -0.377 175.002 175.510 -0.219 0.000 1.137 148 N CA 0.786 53.546 53.050 -0.484 0.000 0.862 148 N CB 0.052 38.149 38.487 -0.650 0.000 1.116 148 N HN 0.350 nan 8.380 nan 0.000 0.499 149 E N -1.011 119.110 120.200 -0.132 0.000 3.413 149 E HA -0.210 4.141 4.350 0.000 0.000 0.300 149 E C -0.556 176.021 176.600 -0.038 0.000 0.891 149 E CA 0.846 57.204 56.400 -0.069 0.000 1.050 149 E CB -1.458 28.201 29.700 -0.068 0.000 1.534 149 E HN 0.546 nan 8.360 nan 0.000 0.436 150 M N -0.953 118.625 119.600 -0.037 0.000 2.494 150 M HA 0.454 4.934 4.480 0.000 0.000 0.300 150 M C 0.580 176.924 176.300 0.074 0.000 1.189 150 M CA -0.443 54.867 55.300 0.016 0.000 0.982 150 M CB 1.538 34.147 32.600 0.014 0.000 1.534 150 M HN 0.009 nan 8.290 nan 0.000 0.488 151 c N 1.166 119.840 118.600 0.124 0.000 2.562 151 c HA 0.581 5.151 4.570 0.000 0.000 0.332 151 c C -0.242 174.004 174.090 0.260 0.000 1.201 151 c CA -0.848 55.597 56.329 0.193 0.000 1.803 151 c CB 1.652 44.274 42.510 0.186 0.000 2.328 151 c HN 0.728 nan 8.230 nan 0.000 0.500 152 L N 2.881 124.302 121.223 0.330 0.000 2.369 152 L HA 0.313 4.653 4.340 0.000 0.000 0.279 152 L C 0.084 177.270 176.870 0.526 0.000 1.108 152 L CA 0.947 55.988 54.840 0.335 0.000 0.852 152 L CB 0.084 42.181 42.059 0.064 0.000 1.169 152 L HN 0.779 nan 8.230 nan 0.000 0.452 153 Q N 4.508 124.539 119.800 0.384 0.000 2.325 153 Q HA 0.717 5.057 4.340 0.000 0.000 0.270 153 Q C -1.037 175.075 176.000 0.186 0.000 1.020 153 Q CA -0.768 55.204 55.803 0.281 0.000 0.785 153 Q CB 1.640 30.492 28.738 0.190 0.000 1.259 153 Q HN 0.836 nan 8.270 nan 0.000 0.452 154 A N 4.534 127.392 122.820 0.064 0.000 2.362 154 A HA 0.410 4.730 4.320 0.000 0.000 0.276 154 A C -0.579 176.960 177.584 -0.075 0.000 1.153 154 A CA -0.348 51.666 52.037 -0.038 0.000 0.813 154 A CB 0.367 19.252 19.000 -0.192 0.000 1.081 154 A HN 0.836 nan 8.150 nan 0.000 0.507 155 N N 0.747 119.390 118.700 -0.096 0.000 2.312 155 N HA 0.613 5.354 4.740 0.000 0.000 0.296 155 N C 0.735 176.245 175.510 0.001 0.000 1.193 155 N CA 0.815 53.862 53.050 -0.004 0.000 0.773 155 N CB 2.072 40.647 38.487 0.147 0.000 1.435 155 N HN 1.207 nan 8.380 nan 0.000 0.484 156 G N 1.855 110.680 108.800 0.041 0.000 2.565 156 G HA2 -0.315 3.646 3.960 0.000 0.000 0.295 156 G HA3 -0.315 3.646 3.960 0.000 0.000 0.295 156 G C -0.387 174.515 174.900 0.004 0.000 1.165 156 G CA 0.477 45.600 45.100 0.039 0.000 0.977 156 G HN 0.650 nan 8.290 nan 0.000 0.546 157 E N 2.255 122.457 120.200 0.003 0.000 2.354 157 E HA 0.345 4.696 4.350 0.000 0.000 0.260 157 E C 0.467 177.050 176.600 -0.029 0.000 1.405 157 E CA -0.024 56.370 56.400 -0.011 0.000 1.728 157 E CB -0.526 29.173 29.700 -0.001 0.000 1.471 157 E HN 0.443 nan 8.360 nan 0.000 0.441 158 N N 2.154 120.827 118.700 -0.045 0.000 2.696 158 N HA -0.243 4.497 4.740 0.000 0.000 0.271 158 N C -0.339 175.139 175.510 -0.055 0.000 0.997 158 N CA 1.301 54.315 53.050 -0.060 0.000 0.801 158 N CB -1.082 37.369 38.487 -0.060 0.000 0.913 158 N HN 0.650 nan 8.380 nan 0.000 0.557 159 N N -1.909 116.746 118.700 -0.075 0.000 2.036 159 N HA 0.104 4.844 4.740 0.000 0.000 0.228 159 N C -0.664 174.759 175.510 -0.145 0.000 1.368 159 N CA -0.302 52.703 53.050 -0.075 0.000 0.846 159 N CB 0.617 39.079 38.487 -0.043 0.000 1.145 159 N HN 0.044 nan 8.380 nan 0.000 0.502 160 N N 0.219 118.770 118.700 -0.249 0.000 2.284 160 N HA 0.471 5.212 4.740 0.000 0.000 0.289 160 N C -1.821 173.289 175.510 -0.666 0.000 1.179 160 N CA -0.461 52.257 53.050 -0.554 0.000 0.774 160 N CB 3.226 41.267 38.487 -0.743 0.000 1.548 160 N HN 0.024 nan 8.380 nan 0.000 0.473 161 V N -0.803 118.629 119.914 -0.804 0.000 2.447 161 V HA 0.687 4.807 4.120 0.000 0.000 0.292 161 V C -0.911 174.952 176.094 -0.384 0.000 1.021 161 V CA -0.897 61.133 62.300 -0.451 0.000 0.850 161 V CB 0.411 32.133 31.823 -0.169 0.000 1.005 161 V HN 0.556 nan 8.190 nan 0.000 0.426 162 W N 3.299 124.666 121.300 0.112 0.000 2.703 162 W HA 0.823 5.484 4.660 0.000 0.000 0.359 162 W C 0.010 176.601 176.519 0.121 0.000 1.168 162 W CA -1.267 56.136 57.345 0.096 0.000 1.177 162 W CB 1.553 31.056 29.460 0.072 0.000 1.434 162 W HN 0.308 nan 8.180 nan 0.000 0.618 163 M N 1.931 121.762 119.600 0.384 0.000 2.088 163 M HA 0.330 4.810 4.480 0.000 0.000 0.346 163 M C -0.760 175.655 176.300 0.191 0.000 1.111 163 M CA -0.343 55.111 55.300 0.256 0.000 1.017 163 M CB 0.649 33.378 32.600 0.215 0.000 1.568 163 M HN 0.552 nan 8.290 nan 0.000 0.445 164 E N 0.970 121.270 120.200 0.167 0.000 2.393 164 E HA 0.329 4.679 4.350 0.000 0.000 0.273 164 E C -1.186 175.463 176.600 0.080 0.000 0.918 164 E CA -1.008 55.460 56.400 0.112 0.000 0.773 164 E CB 1.833 31.609 29.700 0.127 0.000 1.275 164 E HN 0.465 nan 8.360 nan 0.000 0.451 165 D N 1.194 121.622 120.400 0.046 0.000 2.586 165 D HA -0.051 4.589 4.640 0.000 0.000 0.234 165 D C -0.195 176.130 176.300 0.042 0.000 1.132 165 D CA 0.593 54.611 54.000 0.029 0.000 0.860 165 D CB 0.364 41.172 40.800 0.013 0.000 1.159 165 D HN 0.337 nan 8.370 nan 0.000 0.490 166 c N 3.128 121.753 118.600 0.041 0.000 2.638 166 c HA 0.003 4.573 4.570 0.000 0.000 0.410 166 c C 0.923 175.034 174.090 0.035 0.000 1.404 166 c CA -0.115 56.244 56.329 0.050 0.000 1.651 166 c CB -0.723 41.816 42.510 0.049 0.000 2.495 166 c HN 0.496 nan 8.230 nan 0.000 0.606 167 D N 2.249 122.671 120.400 0.036 0.000 2.389 167 D HA 0.313 4.953 4.640 0.000 0.000 0.256 167 D C 0.767 177.078 176.300 0.018 0.000 1.239 167 D CA -0.541 53.472 54.000 0.022 0.000 0.925 167 D CB 1.060 41.870 40.800 0.017 0.000 1.145 167 D HN 0.222 nan 8.370 nan 0.000 0.542 168 V N 2.519 122.444 119.914 0.018 0.000 2.313 168 V HA -0.311 3.809 4.120 0.000 0.000 0.253 168 V C 2.428 178.523 176.094 0.000 0.000 1.070 168 V CA 2.590 64.899 62.300 0.015 0.000 1.057 168 V CB -1.493 30.338 31.823 0.013 0.000 0.653 168 V HN 0.784 nan 8.190 nan 0.000 0.450 169 T N -2.538 112.014 114.554 -0.003 0.000 3.072 169 T HA -0.047 4.304 4.350 0.000 0.000 0.266 169 T C 1.139 175.827 174.700 -0.021 0.000 1.127 169 T CA 0.868 62.961 62.100 -0.011 0.000 1.107 169 T CB -0.283 68.580 68.868 -0.008 0.000 0.910 169 T HN 0.381 nan 8.240 nan 0.000 0.513 170 S N 2.060 117.748 115.700 -0.020 0.000 2.429 170 S HA 0.212 4.683 4.470 0.000 0.000 0.292 170 S C 1.621 176.182 174.600 -0.066 0.000 1.183 170 S CA -0.409 57.772 58.200 -0.032 0.000 1.088 170 S CB 0.071 63.261 63.200 -0.016 0.000 1.018 170 S HN 0.384 nan 8.310 nan 0.000 0.511 171 V N 4.244 124.113 119.914 -0.075 0.000 2.546 171 V HA -0.210 3.910 4.120 0.000 0.000 0.254 171 V C 1.947 177.929 176.094 -0.187 0.000 1.076 171 V CA 1.697 63.929 62.300 -0.112 0.000 1.087 171 V CB -1.139 30.629 31.823 -0.091 0.000 0.674 171 V HN 0.863 nan 8.190 nan 0.000 0.470 172 Q N -0.378 119.321 119.800 -0.168 0.000 2.482 172 Q HA 0.064 4.404 4.340 0.000 0.000 0.209 172 Q C 1.723 177.534 176.000 -0.314 0.000 0.961 172 Q CA 0.527 56.189 55.803 -0.236 0.000 0.945 172 Q CB 0.045 28.707 28.738 -0.126 0.000 1.012 172 Q HN 0.743 nan 8.270 nan 0.000 0.515 173 Q N -0.456 119.189 119.800 -0.259 0.000 2.159 173 Q HA 0.133 4.474 4.340 0.000 0.000 0.217 173 Q C -0.649 175.187 176.000 -0.273 0.000 0.818 173 Q CA -0.024 55.675 55.803 -0.173 0.000 1.008 173 Q CB 1.048 29.793 28.738 0.010 0.000 1.148 173 Q HN 0.309 nan 8.270 nan 0.000 0.491 174 Q N 0.228 119.748 119.800 -0.466 0.000 2.325 174 Q HA 0.302 4.643 4.340 0.000 0.000 0.262 174 Q C -1.349 174.359 176.000 -0.487 0.000 0.968 174 Q CA -0.253 55.364 55.803 -0.311 0.000 0.877 174 Q CB 1.094 29.731 28.738 -0.167 0.000 1.253 174 Q HN 0.089 nan 8.270 nan 0.000 0.448 175 W N 0.860 122.168 121.300 0.013 0.000 2.706 175 W HA 0.679 5.339 4.660 0.000 0.000 0.346 175 W C -0.491 176.058 176.519 0.051 0.000 1.071 175 W CA -0.916 56.441 57.345 0.021 0.000 1.206 175 W CB 1.423 30.887 29.460 0.005 0.000 1.413 175 W HN 0.549 nan 8.180 nan 0.000 0.542 176 A N 2.937 125.967 122.820 0.349 0.000 2.267 176 A HA 0.638 4.958 4.320 0.000 0.000 0.315 176 A C -0.907 176.915 177.584 0.397 0.000 1.297 176 A CA -0.743 51.490 52.037 0.327 0.000 0.865 176 A CB 0.053 19.306 19.000 0.422 0.000 1.165 176 A HN 0.732 nan 8.150 nan 0.000 0.513 177 L N 3.814 125.184 121.223 0.244 0.000 2.448 177 L HA 0.184 4.524 4.340 0.000 0.000 0.278 177 L C -0.469 176.554 176.870 0.255 0.000 1.201 177 L CA -0.288 54.683 54.840 0.217 0.000 1.036 177 L CB -0.930 41.154 42.059 0.041 0.000 1.325 177 L HN 0.580 nan 8.230 nan 0.000 0.441 178 F N 1.302 121.304 119.950 0.086 0.000 2.545 178 F HA -0.051 4.476 4.527 0.000 0.000 0.348 178 F C 1.494 177.335 175.800 0.068 0.000 1.163 178 F CA 0.109 58.149 58.000 0.066 0.000 1.331 178 F CB 0.427 39.461 39.000 0.057 0.000 1.138 178 F HN 0.440 nan 8.300 nan 0.000 0.602 179 D N -0.154 120.318 120.400 0.120 0.000 2.348 179 D HA -0.119 4.521 4.640 0.000 0.000 0.216 179 D C 1.127 177.493 176.300 0.110 0.000 0.970 179 D CA 0.962 55.023 54.000 0.103 0.000 0.889 179 D CB -0.159 40.675 40.800 0.057 0.000 0.912 179 D HN 0.460 nan 8.370 nan 0.000 0.524 180 D N -0.066 120.405 120.400 0.118 0.000 2.319 180 D HA -0.035 4.605 4.640 0.000 0.000 0.230 180 D C 0.348 176.666 176.300 0.029 0.000 1.094 180 D CA -0.054 53.934 54.000 -0.020 0.000 0.856 180 D CB 0.245 41.003 40.800 -0.070 0.000 0.915 180 D HN -0.181 nan 8.370 nan 0.000 0.517 181 R N -0.587 119.996 120.500 0.138 0.000 3.936 181 R HA -0.121 4.219 4.340 0.000 0.000 0.366 181 R C -0.007 176.427 176.300 0.223 0.000 1.158 181 R CA 1.130 57.346 56.100 0.192 0.000 0.969 181 R CB -3.410 26.977 30.300 0.146 0.000 1.504 181 R HN 0.598 nan 8.270 nan 0.000 0.538 182 T N -2.288 112.392 114.554 0.210 0.000 2.925 182 T HA 0.823 5.174 4.350 0.000 0.000 0.285 182 T C 0.610 175.440 174.700 0.217 0.000 1.021 182 T CA -0.914 61.307 62.100 0.202 0.000 1.042 182 T CB 2.196 71.096 68.868 0.054 0.000 1.037 182 T HN 0.154 nan 8.240 nan 0.000 0.481 183 I N 2.400 123.084 120.570 0.191 0.000 2.362 183 I HA 0.502 4.672 4.170 0.000 0.000 0.289 183 I C 0.484 176.660 176.117 0.098 0.000 0.994 183 I CA -0.952 60.424 61.300 0.128 0.000 1.158 183 I CB 1.280 39.244 38.000 -0.061 0.000 1.315 183 I HN 0.567 nan 8.210 nan 0.000 0.451 184 R N 4.409 124.988 120.500 0.131 0.000 2.888 184 R HA 0.665 5.005 4.340 0.000 0.000 0.266 184 R C -1.139 175.287 176.300 0.210 0.000 1.020 184 R CA -1.170 54.972 56.100 0.071 0.000 0.963 184 R CB 1.802 31.932 30.300 -0.283 0.000 1.197 184 R HN 0.206 nan 8.270 nan 0.000 0.481 185 V N 2.668 122.625 119.914 0.072 0.000 2.446 185 V HA -0.085 4.035 4.120 0.000 0.000 0.276 185 V C 1.485 177.548 176.094 -0.052 0.000 1.030 185 V CA 0.209 62.450 62.300 -0.099 0.000 1.033 185 V CB 0.536 32.265 31.823 -0.156 0.000 0.993 185 V HN 0.747 nan 8.190 nan 0.000 0.477 186 N N 5.163 123.819 118.700 -0.074 0.000 2.036 186 N HA -0.213 4.527 4.740 0.000 0.000 0.199 186 N C 1.325 176.833 175.510 -0.004 0.000 1.036 186 N CA 2.311 55.359 53.050 -0.003 0.000 0.870 186 N CB -0.111 38.346 38.487 -0.050 0.000 1.055 186 N HN 0.857 nan 8.380 nan 0.000 0.436 187 N N -1.054 117.612 118.700 -0.057 0.000 2.455 187 N HA 0.093 4.834 4.740 0.000 0.000 0.258 187 N C -0.796 174.689 175.510 -0.041 0.000 1.158 187 N CA 0.110 53.136 53.050 -0.040 0.000 0.893 187 N CB 0.781 39.235 38.487 -0.055 0.000 1.173 187 N HN -0.020 nan 8.380 nan 0.000 0.503 188 S N 0.261 115.941 115.700 -0.033 0.000 2.653 188 S HA 0.139 4.610 4.470 0.000 0.000 0.155 188 S C 0.422 174.999 174.600 -0.039 0.000 0.868 188 S CA -0.601 57.576 58.200 -0.038 0.000 0.958 188 S CB -0.202 62.962 63.200 -0.060 0.000 1.694 188 S HN 0.333 nan 8.310 nan 0.000 0.550 189 R N 0.451 120.947 120.500 -0.008 0.000 2.387 189 R HA 0.033 4.373 4.340 0.000 0.000 0.203 189 R C 1.691 177.899 176.300 -0.153 0.000 1.121 189 R CA 0.774 56.841 56.100 -0.055 0.000 1.129 189 R CB -0.295 30.101 30.300 0.159 0.000 0.905 189 R HN 0.421 nan 8.270 nan 0.000 0.477 190 G N -0.124 108.620 108.800 -0.093 0.000 2.921 190 G HA2 0.066 4.026 3.960 0.000 0.000 0.213 190 G HA3 0.066 4.026 3.960 0.000 0.000 0.213 190 G C 0.117 174.962 174.900 -0.091 0.000 1.143 190 G CA -0.218 44.828 45.100 -0.091 0.000 0.764 190 G HN -0.011 nan 8.290 nan 0.000 0.542 191 L N 1.320 122.494 121.223 -0.082 0.000 2.282 191 L HA 0.519 4.860 4.340 0.000 0.000 0.288 191 L C -0.344 176.501 176.870 -0.041 0.000 1.033 191 L CA -1.222 53.588 54.840 -0.049 0.000 0.807 191 L CB 0.757 42.798 42.059 -0.029 0.000 1.209 191 L HN -0.078 nan 8.230 nan 0.000 0.423 192 c N 2.662 121.250 118.600 -0.020 0.000 2.456 192 c HA 0.527 5.097 4.570 0.000 0.000 0.325 192 c C 0.457 174.588 174.090 0.068 0.000 1.217 192 c CA -1.064 55.273 56.329 0.013 0.000 1.687 192 c CB 1.959 44.467 42.510 -0.004 0.000 2.270 192 c HN 0.510 nan 8.230 nan 0.000 0.499 193 V N 4.398 124.356 119.914 0.074 0.000 2.458 193 V HA 0.217 4.338 4.120 0.000 0.000 0.287 193 V C 0.571 176.804 176.094 0.230 0.000 1.009 193 V CA 1.068 63.368 62.300 0.001 0.000 1.091 193 V CB 0.223 31.826 31.823 -0.367 0.000 0.960 193 V HN 1.061 nan 8.190 nan 0.000 0.476 194 T N 3.871 118.521 114.554 0.160 0.000 2.907 194 T HA 0.430 4.781 4.350 0.000 0.000 0.292 194 T C -0.189 174.615 174.700 0.173 0.000 1.043 194 T CA -0.496 61.719 62.100 0.193 0.000 1.003 194 T CB 1.815 70.715 68.868 0.054 0.000 1.084 194 T HN 0.667 nan 8.240 nan 0.000 0.483 195 S N 0.926 116.699 115.700 0.122 0.000 2.541 195 S HA 0.277 4.747 4.470 0.000 0.000 0.283 195 S C 0.831 175.375 174.600 -0.092 0.000 1.196 195 S CA -0.647 57.580 58.200 0.044 0.000 1.062 195 S CB 0.599 63.786 63.200 -0.021 0.000 1.009 195 S HN 0.556 nan 8.310 nan 0.000 0.502 196 N N 2.433 121.089 118.700 -0.073 0.000 2.515 196 N HA 0.235 4.975 4.740 0.000 0.000 0.185 196 N C 0.499 175.901 175.510 -0.180 0.000 1.109 196 N CA 0.830 53.821 53.050 -0.100 0.000 0.903 196 N CB 0.295 38.756 38.487 -0.044 0.000 0.969 196 N HN 0.819 nan 8.380 nan 0.000 0.450 197 G N -1.616 107.022 108.800 -0.270 0.000 2.342 197 G HA2 0.248 4.208 3.960 0.000 0.000 0.297 197 G HA3 0.248 4.208 3.960 0.000 0.000 0.297 197 G C -1.264 173.360 174.900 -0.460 0.000 1.313 197 G CA -0.680 44.176 45.100 -0.406 0.000 0.830 197 G HN 0.138 nan 8.290 nan 0.000 0.506 198 Y N -0.313 119.962 120.300 -0.042 0.000 2.681 198 Y HA 0.489 5.039 4.550 0.000 0.000 0.267 198 Y C 0.703 176.577 175.900 -0.043 0.000 1.166 198 Y CA -0.526 57.539 58.100 -0.059 0.000 1.209 198 Y CB 0.852 39.269 38.460 -0.072 0.000 1.161 198 Y HN 0.274 nan 8.280 nan 0.000 0.534 199 V N -0.649 119.305 119.914 0.066 0.000 2.815 199 V HA 0.345 4.465 4.120 0.000 0.000 0.314 199 V C 0.287 176.405 176.094 0.041 0.000 1.064 199 V CA -1.542 60.785 62.300 0.044 0.000 0.952 199 V CB 1.795 33.641 31.823 0.038 0.000 1.020 199 V HN 0.162 nan 8.190 nan 0.000 0.439 200 S N 2.302 118.012 115.700 0.017 0.000 2.558 200 S HA 0.174 4.644 4.470 0.000 0.000 0.291 200 S C 0.702 175.396 174.600 0.156 0.000 1.306 200 S CA -0.069 58.163 58.200 0.052 0.000 1.056 200 S CB -0.022 63.117 63.200 -0.101 0.000 0.836 200 S HN 0.868 nan 8.310 nan 0.000 0.504 201 K N -1.020 119.540 120.400 0.267 0.000 3.553 201 K HA -0.164 4.156 4.320 0.000 0.000 0.303 201 K C -0.666 176.006 176.600 0.121 0.000 1.327 201 K CA 1.174 57.581 56.287 0.200 0.000 0.983 201 K CB -0.993 31.609 32.500 0.169 0.000 1.275 201 K HN 0.678 nan 8.250 nan 0.000 0.453 202 D N 1.618 122.077 120.400 0.098 0.000 2.450 202 D HA 0.041 4.681 4.640 0.000 0.000 0.247 202 D C 0.609 176.948 176.300 0.065 0.000 1.162 202 D CA 0.332 54.365 54.000 0.055 0.000 0.879 202 D CB 0.526 41.335 40.800 0.014 0.000 1.163 202 D HN 0.119 nan 8.370 nan 0.000 0.472 203 L N 2.928 124.184 121.223 0.054 0.000 2.473 203 L HA 0.181 4.522 4.340 0.000 0.000 0.265 203 L C 0.407 177.302 176.870 0.043 0.000 1.243 203 L CA 0.103 54.980 54.840 0.061 0.000 0.822 203 L CB 0.503 42.600 42.059 0.063 0.000 1.101 203 L HN 0.308 nan 8.230 nan 0.000 0.507 204 I N 2.095 122.681 120.570 0.028 0.000 2.447 204 I HA 0.283 4.454 4.170 0.000 0.000 0.287 204 I C -0.094 175.982 176.117 -0.069 0.000 1.023 204 I CA -0.395 60.904 61.300 -0.001 0.000 1.083 204 I CB 1.790 39.768 38.000 -0.037 0.000 1.245 204 I HN 0.348 nan 8.210 nan 0.000 0.434 205 V N 4.458 124.336 119.914 -0.059 0.000 3.271 205 V HA 0.637 4.758 4.120 0.000 0.000 0.305 205 V C -0.596 175.459 176.094 -0.064 0.000 1.303 205 V CA -0.775 61.464 62.300 -0.101 0.000 1.038 205 V CB 2.236 34.013 31.823 -0.076 0.000 1.197 205 V HN 0.471 nan 8.190 nan 0.000 0.478 206 I N 1.046 121.581 120.570 -0.058 0.000 2.420 206 I HA 0.612 4.782 4.170 0.000 0.000 0.282 206 I C 0.106 176.212 176.117 -0.018 0.000 1.019 206 I CA -0.165 61.123 61.300 -0.019 0.000 1.130 206 I CB 1.425 39.419 38.000 -0.011 0.000 1.262 206 I HN 0.587 nan 8.210 nan 0.000 0.454 207 R N 3.383 123.879 120.500 -0.007 0.000 2.893 207 R HA 0.526 4.866 4.340 0.000 0.000 0.245 207 R C -0.401 175.888 176.300 -0.018 0.000 1.192 207 R CA -1.109 54.982 56.100 -0.015 0.000 1.077 207 R CB 1.332 31.622 30.300 -0.016 0.000 1.253 207 R HN 0.310 nan 8.270 nan 0.000 0.505 208 K N 0.254 120.640 120.400 -0.024 0.000 2.326 208 K HA 0.114 4.435 4.320 0.000 0.000 0.275 208 K C -1.050 175.528 176.600 -0.037 0.000 1.018 208 K CA -0.193 56.076 56.287 -0.031 0.000 0.962 208 K CB 0.657 33.140 32.500 -0.027 0.000 0.953 208 K HN 0.468 nan 8.250 nan 0.000 0.475 209 c N 4.650 123.218 118.600 -0.054 0.000 2.624 209 c HA 0.132 4.703 4.570 0.000 0.000 0.397 209 c C 0.598 174.656 174.090 -0.052 0.000 1.331 209 c CA -0.160 56.130 56.329 -0.066 0.000 1.716 209 c CB -0.888 41.554 42.510 -0.115 0.000 2.452 209 c HN 0.864 nan 8.230 nan 0.000 0.586 210 Q N 0.965 120.738 119.800 -0.044 0.000 2.093 210 Q HA 0.216 4.556 4.340 0.000 0.000 0.217 210 Q C 1.300 177.277 176.000 -0.038 0.000 0.785 210 Q CA 0.343 56.125 55.803 -0.036 0.000 1.038 210 Q CB 0.884 29.606 28.738 -0.026 0.000 1.190 210 Q HN 1.079 nan 8.270 nan 0.000 0.468 211 G N 1.743 110.512 108.800 -0.050 0.000 2.273 211 G HA2 -0.282 3.678 3.960 0.000 0.000 0.280 211 G HA3 -0.282 3.678 3.960 0.000 0.000 0.280 211 G C -0.057 174.816 174.900 -0.045 0.000 1.047 211 G CA 0.198 45.263 45.100 -0.059 0.000 0.869 211 G HN 0.222 nan 8.290 nan 0.000 0.502 212 L N -0.980 120.220 121.223 -0.039 0.000 2.456 212 L HA 0.606 4.946 4.340 0.000 0.000 0.257 212 L C 2.035 178.887 176.870 -0.030 0.000 1.162 212 L CA -0.063 54.764 54.840 -0.021 0.000 0.808 212 L CB 0.666 42.714 42.059 -0.020 0.000 1.136 212 L HN 0.189 nan 8.230 nan 0.000 0.466 213 A N -0.266 122.569 122.820 0.025 0.000 2.119 213 A HA -0.109 4.211 4.320 0.000 0.000 0.217 213 A C 1.951 179.538 177.584 0.005 0.000 1.153 213 A CA 1.569 53.628 52.037 0.036 0.000 0.692 213 A CB -0.905 18.148 19.000 0.088 0.000 0.799 213 A HN 0.900 nan 8.150 nan 0.000 0.458 214 T N -2.733 111.800 114.554 -0.034 0.000 3.085 214 T HA -0.002 4.348 4.350 0.000 0.000 0.263 214 T C 1.248 175.754 174.700 -0.323 0.000 1.127 214 T CA 1.110 63.079 62.100 -0.218 0.000 1.103 214 T CB -0.149 68.567 68.868 -0.254 0.000 0.921 214 T HN 0.630 nan 8.240 nan 0.000 0.510 215 Q N 0.146 119.793 119.800 -0.255 0.000 2.194 215 Q HA 0.299 4.639 4.340 0.000 0.000 0.214 215 Q C 0.421 176.236 176.000 -0.309 0.000 0.838 215 Q CA -0.386 55.303 55.803 -0.190 0.000 0.972 215 Q CB 0.691 29.413 28.738 -0.027 0.000 1.131 215 Q HN 0.317 nan 8.270 nan 0.000 0.498 216 R N 0.675 120.894 120.500 -0.468 0.000 2.198 216 R HA 0.265 4.605 4.340 0.000 0.000 0.339 216 R C -1.695 174.305 176.300 -0.501 0.000 1.020 216 R CA -0.050 55.865 56.100 -0.308 0.000 0.864 216 R CB 0.351 30.558 30.300 -0.154 0.000 1.105 216 R HN -0.027 nan 8.270 nan 0.000 0.463 217 W N 4.981 126.272 121.300 -0.016 0.000 2.706 217 W HA 0.429 5.089 4.660 0.000 0.000 0.346 217 W C -0.983 175.561 176.519 0.041 0.000 1.071 217 W CA -0.851 56.446 57.345 -0.082 0.000 1.206 217 W CB 1.296 30.603 29.460 -0.255 0.000 1.413 217 W HN 0.377 nan 8.180 nan 0.000 0.542 218 F N 2.892 122.870 119.950 0.047 0.000 2.539 218 F HA 0.518 5.046 4.527 0.000 0.000 0.328 218 F C -1.418 174.363 175.800 -0.031 0.000 1.148 218 F CA -2.504 55.529 58.000 0.055 0.000 0.940 218 F CB 0.338 39.370 39.000 0.053 0.000 1.194 218 F HN 0.175 nan 8.300 nan 0.000 0.438 219 F N 5.504 125.267 119.950 -0.312 0.000 2.509 219 F HA 0.194 4.722 4.527 0.000 0.000 0.350 219 F C 0.952 176.286 175.800 -0.777 0.000 1.220 219 F CA -0.124 57.630 58.000 -0.409 0.000 1.151 219 F CB -0.239 38.667 39.000 -0.157 0.000 1.379 219 F HN 0.466 nan 8.300 nan 0.000 0.610 220 N N 1.253 119.479 118.700 -0.791 0.000 2.492 220 N HA -0.075 4.665 4.740 0.000 0.000 0.260 220 N C 1.172 176.576 175.510 -0.175 0.000 1.215 220 N CA 0.325 53.002 53.050 -0.623 0.000 0.923 220 N CB 1.117 39.400 38.487 -0.340 0.000 1.092 220 N HN 0.504 nan 8.380 nan 0.000 0.448 221 S N 1.166 116.827 115.700 -0.064 0.000 2.469 221 S HA -0.197 4.273 4.470 0.000 0.000 0.238 221 S C 0.897 175.511 174.600 0.024 0.000 0.998 221 S CA 1.039 59.247 58.200 0.014 0.000 0.957 221 S CB -0.257 62.972 63.200 0.050 0.000 0.764 221 S HN 0.780 nan 8.310 nan 0.000 0.514 222 D N 0.702 121.112 120.400 0.017 0.000 2.363 222 D HA 0.208 4.848 4.640 0.000 0.000 0.226 222 D C 1.414 177.739 176.300 0.042 0.000 1.020 222 D CA 0.704 54.722 54.000 0.031 0.000 0.892 222 D CB -0.685 40.135 40.800 0.033 0.000 0.900 222 D HN 0.549 nan 8.370 nan 0.000 0.531 223 G N -0.194 108.639 108.800 0.055 0.000 2.213 223 G HA2 -0.251 3.709 3.960 0.000 0.000 0.226 223 G HA3 -0.251 3.709 3.960 0.000 0.000 0.226 223 G C 0.365 175.368 174.900 0.171 0.000 0.992 223 G CA 0.321 45.482 45.100 0.101 0.000 0.632 223 G HN 0.843 nan 8.290 nan 0.000 0.511 224 S N -0.498 115.270 115.700 0.114 0.000 2.672 224 S HA 0.745 5.215 4.470 0.000 0.000 0.276 224 S C -0.046 174.537 174.600 -0.028 0.000 1.207 224 S CA 0.075 58.362 58.200 0.146 0.000 1.002 224 S CB 2.248 65.504 63.200 0.093 0.000 0.998 224 S HN 1.182 nan 8.310 nan 0.000 0.542 225 V N 2.562 122.394 119.914 -0.137 0.000 2.378 225 V HA 0.523 4.643 4.120 0.000 0.000 0.288 225 V C -0.238 175.758 176.094 -0.164 0.000 1.016 225 V CA -0.762 61.272 62.300 -0.443 0.000 0.840 225 V CB 0.854 32.120 31.823 -0.929 0.000 0.994 225 V HN 0.847 nan 8.190 nan 0.000 0.431 226 V N 2.257 122.130 119.914 -0.068 0.000 2.850 226 V HA 0.509 4.629 4.120 0.000 0.000 0.315 226 V C 0.290 176.451 176.094 0.112 0.000 1.064 226 V CA -0.848 61.501 62.300 0.083 0.000 0.979 226 V CB 1.940 33.837 31.823 0.123 0.000 1.039 226 V HN 0.884 nan 8.190 nan 0.000 0.452 227 N N 1.755 120.451 118.700 -0.008 0.000 2.801 227 N HA 0.148 4.888 4.740 0.000 0.000 0.235 227 N C 0.745 176.157 175.510 -0.163 0.000 1.069 227 N CA -0.481 52.421 53.050 -0.248 0.000 0.946 227 N CB 0.872 39.156 38.487 -0.339 0.000 1.212 227 N HN 0.630 nan 8.380 nan 0.000 0.509 228 L N 3.210 124.358 121.223 -0.125 0.000 2.119 228 L HA -0.302 4.039 4.340 0.000 0.000 0.226 228 L C 2.470 179.084 176.870 -0.427 0.000 1.093 228 L CA 1.910 56.626 54.840 -0.207 0.000 0.806 228 L CB -0.883 41.102 42.059 -0.124 0.000 0.902 228 L HN 0.548 nan 8.230 nan 0.000 0.444 229 K N -0.517 119.676 120.400 -0.345 0.000 2.057 229 K HA -0.110 4.210 4.320 0.000 0.000 0.207 229 K C 2.037 178.448 176.600 -0.315 0.000 1.049 229 K CA 1.899 57.958 56.287 -0.381 0.000 0.931 229 K CB -0.369 31.947 32.500 -0.306 0.000 0.714 229 K HN 0.459 nan 8.250 nan 0.000 0.440 230 S N -1.310 114.287 115.700 -0.173 0.000 2.535 230 S HA 0.012 4.482 4.470 0.000 0.000 0.214 230 S C 0.697 175.247 174.600 -0.083 0.000 0.980 230 S CA 0.659 58.807 58.200 -0.088 0.000 0.907 230 S CB -0.560 62.681 63.200 0.068 0.000 0.790 230 S HN 0.593 nan 8.310 nan 0.000 0.510 231 T N -1.426 113.068 114.554 -0.100 0.000 7.366 231 T HA -0.286 4.065 4.350 0.000 0.000 0.298 231 T C 0.113 174.800 174.700 -0.021 0.000 2.046 231 T CA 1.501 63.565 62.100 -0.060 0.000 3.126 231 T CB -2.207 66.620 68.868 -0.067 0.000 2.130 231 T HN 0.619 nan 8.240 nan 0.000 1.215 232 R N 0.754 121.247 120.500 -0.011 0.000 2.500 232 R HA 0.709 5.049 4.340 0.000 0.000 0.275 232 R C 0.638 176.981 176.300 0.071 0.000 1.051 232 R CA 0.055 56.167 56.100 0.019 0.000 1.088 232 R CB 1.432 31.748 30.300 0.027 0.000 1.063 232 R HN 0.618 nan 8.270 nan 0.000 0.511 233 V N -0.214 119.764 119.914 0.107 0.000 3.096 233 V HA 0.549 4.669 4.120 0.000 0.000 0.319 233 V C 0.112 176.309 176.094 0.172 0.000 1.103 233 V CA -1.164 61.216 62.300 0.134 0.000 1.016 233 V CB 1.831 33.729 31.823 0.126 0.000 1.090 233 V HN 0.628 nan 8.190 nan 0.000 0.449 234 M N 2.761 122.422 119.600 0.101 0.000 2.188 234 M HA 0.339 4.820 4.480 0.000 0.000 0.354 234 M C -0.524 175.980 176.300 0.339 0.000 1.342 234 M CA 0.422 55.751 55.300 0.048 0.000 1.117 234 M CB 0.241 32.526 32.600 -0.525 0.000 1.670 234 M HN 0.882 nan 8.290 nan 0.000 0.466 235 D N 2.812 123.381 120.400 0.283 0.000 2.738 235 D HA 0.428 5.068 4.640 0.000 0.000 0.237 235 D C -1.610 174.795 176.300 0.175 0.000 1.123 235 D CA -0.437 53.697 54.000 0.222 0.000 0.856 235 D CB 2.516 43.397 40.800 0.135 0.000 1.552 235 D HN 0.266 nan 8.370 nan 0.000 0.480 236 V N 3.921 123.872 119.914 0.062 0.000 2.350 236 V HA 0.232 4.352 4.120 0.000 0.000 0.276 236 V C 0.723 176.795 176.094 -0.038 0.000 1.028 236 V CA -0.764 61.570 62.300 0.057 0.000 0.860 236 V CB 1.141 32.992 31.823 0.045 0.000 0.990 236 V HN 0.399 nan 8.190 nan 0.000 0.453 237 K N 4.516 124.926 120.400 0.016 0.000 2.319 237 K HA 0.003 4.324 4.320 0.000 0.000 0.277 237 K C 1.250 177.850 176.600 0.001 0.000 1.111 237 K CA 0.089 56.363 56.287 -0.023 0.000 1.093 237 K CB 0.342 32.852 32.500 0.016 0.000 0.910 237 K HN 0.739 nan 8.250 nan 0.000 0.452 238 E N 1.199 121.371 120.200 -0.047 0.000 2.085 238 E HA -0.242 4.108 4.350 0.000 0.000 0.194 238 E C 1.759 178.382 176.600 0.038 0.000 0.994 238 E CA 1.617 58.038 56.400 0.034 0.000 0.801 238 E CB -0.151 29.533 29.700 -0.027 0.000 0.743 238 E HN 0.682 nan 8.360 nan 0.000 0.453 239 S N 1.456 117.152 115.700 -0.006 0.000 2.413 239 S HA -0.188 4.282 4.470 0.000 0.000 0.237 239 S C 0.635 175.233 174.600 -0.003 0.000 1.044 239 S CA 1.234 59.430 58.200 -0.008 0.000 1.024 239 S CB -0.534 62.653 63.200 -0.021 0.000 0.829 239 S HN 0.083 nan 8.310 nan 0.000 0.475 240 D N 1.141 121.543 120.400 0.003 0.000 2.424 240 D HA 0.246 4.887 4.640 0.000 0.000 0.244 240 D C 1.245 177.539 176.300 -0.009 0.000 1.134 240 D CA 0.312 54.306 54.000 -0.011 0.000 0.881 240 D CB 1.613 42.406 40.800 -0.012 0.000 1.191 240 D HN 0.118 nan 8.370 nan 0.000 0.445 241 V N 2.053 121.949 119.914 -0.030 0.000 2.256 241 V HA -0.063 4.057 4.120 0.000 0.000 0.240 241 V C 0.657 176.729 176.094 -0.037 0.000 1.036 241 V CA 1.913 64.195 62.300 -0.031 0.000 1.008 241 V CB 0.019 31.819 31.823 -0.038 0.000 0.648 241 V HN 0.606 nan 8.190 nan 0.000 0.453 242 S N -0.993 114.672 115.700 -0.058 0.000 2.726 242 S HA 0.601 5.071 4.470 0.000 0.000 0.308 242 S C 0.061 174.601 174.600 -0.100 0.000 1.115 242 S CA -0.207 57.955 58.200 -0.064 0.000 0.965 242 S CB 1.305 64.461 63.200 -0.072 0.000 1.145 242 S HN 0.746 nan 8.310 nan 0.000 0.532 243 L N -0.997 120.171 121.223 -0.091 0.000 3.948 243 L HA -0.255 4.085 4.340 0.000 0.000 0.453 243 L C -0.279 176.537 176.870 -0.091 0.000 1.137 243 L CA 0.175 54.925 54.840 -0.149 0.000 0.881 243 L CB -2.126 39.611 42.059 -0.536 0.000 1.797 243 L HN 0.705 nan 8.230 nan 0.000 0.957 244 Q N 1.247 121.066 119.800 0.031 0.000 2.283 244 Q HA 0.100 4.440 4.340 0.000 0.000 0.301 244 Q C 0.893 177.033 176.000 0.233 0.000 1.063 244 Q CA 0.721 56.576 55.803 0.087 0.000 0.952 244 Q CB 0.379 29.183 28.738 0.111 0.000 1.166 244 Q HN 0.434 nan 8.270 nan 0.000 0.381 245 E N 0.987 121.338 120.200 0.253 0.000 2.314 245 E HA 0.444 4.794 4.350 0.000 0.000 0.262 245 E C -0.697 176.053 176.600 0.250 0.000 1.093 245 E CA -0.722 55.922 56.400 0.406 0.000 0.908 245 E CB 0.960 30.928 29.700 0.447 0.000 1.091 245 E HN 0.260 nan 8.360 nan 0.000 0.425 246 V N 1.595 121.636 119.914 0.211 0.000 2.667 246 V HA 0.476 4.596 4.120 0.000 0.000 0.308 246 V C 0.184 176.341 176.094 0.105 0.000 1.048 246 V CA -0.538 61.853 62.300 0.152 0.000 0.928 246 V CB 1.059 32.945 31.823 0.106 0.000 1.004 246 V HN 0.691 nan 8.190 nan 0.000 0.444 247 I N 1.727 122.363 120.570 0.111 0.000 3.279 247 I HA 0.692 4.862 4.170 0.000 0.000 0.315 247 I C -0.752 175.457 176.117 0.154 0.000 1.187 247 I CA -1.289 60.082 61.300 0.118 0.000 0.953 247 I CB 2.166 40.238 38.000 0.120 0.000 1.279 247 I HN 0.532 nan 8.210 nan 0.000 0.465 248 I N 0.345 121.020 120.570 0.174 0.000 2.321 248 I HA 0.677 4.847 4.170 0.000 0.000 0.291 248 I C -1.243 175.028 176.117 0.257 0.000 0.998 248 I CA -0.200 61.218 61.300 0.197 0.000 1.227 248 I CB 1.102 39.194 38.000 0.152 0.000 1.368 248 I HN 0.502 nan 8.210 nan 0.000 0.466 249 F N 7.196 127.185 119.950 0.064 0.000 2.588 249 F HA 0.683 5.210 4.527 0.000 0.000 0.310 249 F C -2.580 173.245 175.800 0.041 0.000 1.082 249 F CA -2.581 55.446 58.000 0.045 0.000 0.929 249 F CB 2.418 41.440 39.000 0.037 0.000 1.254 249 F HN 0.299 nan 8.300 nan 0.000 0.455 250 P HA 0.113 nan 4.420 nan 0.000 0.265 250 P C -1.087 176.186 177.300 -0.046 0.000 1.187 250 P CA 0.072 63.007 63.100 -0.275 0.000 0.766 250 P CB 0.365 31.805 31.700 -0.434 0.000 0.820 251 A N 2.962 125.787 122.820 0.010 0.000 2.565 251 A HA 0.253 4.574 4.320 0.000 0.000 0.237 251 A C 1.283 178.908 177.584 0.068 0.000 1.053 251 A CA 1.197 53.272 52.037 0.063 0.000 0.755 251 A CB -0.568 18.458 19.000 0.044 0.000 0.980 251 A HN 0.698 nan 8.150 nan 0.000 0.506 252 T N -1.746 112.865 114.554 0.094 0.000 3.010 252 T HA 0.468 4.818 4.350 0.000 0.000 0.253 252 T C 1.333 176.063 174.700 0.050 0.000 0.939 252 T CA 1.073 63.223 62.100 0.083 0.000 0.910 252 T CB 0.084 69.030 68.868 0.129 0.000 1.226 252 T HN 2.454 nan 8.240 nan 0.000 0.508 253 G N 1.803 110.629 108.800 0.043 0.000 2.232 253 G HA2 -0.211 3.749 3.960 0.000 0.000 0.226 253 G HA3 -0.211 3.749 3.960 0.000 0.000 0.226 253 G C -0.045 174.855 174.900 0.000 0.000 0.996 253 G CA -0.124 44.990 45.100 0.023 0.000 0.626 253 G HN 0.683 nan 8.290 nan 0.000 0.509 254 N N 1.833 120.526 118.700 -0.012 0.000 2.344 254 N HA 0.340 5.081 4.740 0.000 0.000 0.236 254 N C -0.931 174.522 175.510 -0.095 0.000 1.279 254 N CA -0.657 52.360 53.050 -0.055 0.000 0.882 254 N CB 0.564 39.001 38.487 -0.084 0.000 1.110 254 N HN 0.096 nan 8.380 nan 0.000 0.436 255 P HA -0.142 nan 4.420 nan 0.000 0.215 255 P C 0.561 177.708 177.300 -0.255 0.000 1.153 255 P CA 1.284 64.318 63.100 -0.111 0.000 0.853 255 P CB -0.018 31.690 31.700 0.013 0.000 0.788 256 N N -0.390 118.003 118.700 -0.513 0.000 2.666 256 N HA -0.157 4.583 4.740 0.000 0.000 0.194 256 N C 0.887 176.149 175.510 -0.414 0.000 1.220 256 N CA 0.826 53.450 53.050 -0.709 0.000 0.928 256 N CB -0.860 36.989 38.487 -1.065 0.000 0.997 256 N HN 0.323 nan 8.380 nan 0.000 0.447 257 Q N -0.873 118.765 119.800 -0.271 0.000 2.135 257 Q HA 0.210 4.550 4.340 0.000 0.000 0.222 257 Q C -0.636 175.316 176.000 -0.081 0.000 0.808 257 Q CA -0.302 55.483 55.803 -0.030 0.000 1.049 257 Q CB 0.655 29.433 28.738 0.066 0.000 1.168 257 Q HN 0.217 nan 8.270 nan 0.000 0.483 258 Q N -0.294 119.259 119.800 -0.412 0.000 2.282 258 Q HA 0.342 4.682 4.340 0.000 0.000 0.260 258 Q C -1.353 174.283 176.000 -0.607 0.000 0.964 258 Q CA 0.143 55.777 55.803 -0.282 0.000 0.880 258 Q CB 1.243 29.878 28.738 -0.173 0.000 1.286 258 Q HN 0.125 nan 8.270 nan 0.000 0.445 259 W N 1.455 122.770 121.300 0.025 0.000 3.097 259 W HA 0.461 5.121 4.660 0.000 0.000 0.335 259 W C -0.156 176.399 176.519 0.059 0.000 1.114 259 W CA -0.773 56.598 57.345 0.042 0.000 1.231 259 W CB 1.465 30.949 29.460 0.041 0.000 1.388 259 W HN 0.362 nan 8.180 nan 0.000 0.485 260 R N 1.414 122.053 120.500 0.231 0.000 2.360 260 R HA 0.562 4.903 4.340 0.000 0.000 0.318 260 R C -0.371 175.995 176.300 0.111 0.000 0.950 260 R CA -0.357 55.823 56.100 0.134 0.000 0.837 260 R CB 0.870 31.213 30.300 0.071 0.000 1.165 260 R HN 0.396 nan 8.270 nan 0.000 0.458 261 T N 2.522 117.100 114.554 0.041 0.000 2.855 261 T HA 0.197 4.547 4.350 0.000 0.000 0.290 261 T C -0.121 174.573 174.700 -0.010 0.000 0.941 261 T CA -0.727 61.356 62.100 -0.028 0.000 1.030 261 T CB 0.577 69.317 68.868 -0.214 0.000 0.935 261 T HN 0.357 nan 8.240 nan 0.000 0.564 262 Q N 3.326 123.143 119.800 0.029 0.000 2.423 262 Q HA 0.234 4.575 4.340 0.000 0.000 0.235 262 Q C 0.379 176.393 176.000 0.024 0.000 1.100 262 Q CA -0.433 55.385 55.803 0.026 0.000 0.908 262 Q CB 0.910 29.672 28.738 0.040 0.000 1.312 262 Q HN 0.829 nan 8.270 nan 0.000 0.497 263 V N 2.336 122.254 119.914 0.005 0.000 2.493 263 V HA 0.119 4.240 4.120 0.000 0.000 0.292 263 V C -1.502 174.599 176.094 0.012 0.000 1.016 263 V CA -0.874 61.430 62.300 0.006 0.000 1.097 263 V CB 0.485 32.302 31.823 -0.009 0.000 0.947 263 V HN 0.513 nan 8.190 nan 0.000 0.479 264 P HA 0.018 nan 4.420 nan 0.000 0.224 264 P C 0.992 178.296 177.300 0.007 0.000 1.159 264 P CA 0.739 63.848 63.100 0.014 0.000 0.824 264 P CB 0.636 32.347 31.700 0.018 0.000 0.833 265 Q N -1.452 118.352 119.800 0.005 0.000 2.534 265 Q HA 0.316 4.656 4.340 0.000 0.000 0.252 265 Q C 0.136 176.134 176.000 -0.003 0.000 0.850 265 Q CA 0.133 55.937 55.803 0.001 0.000 0.974 265 Q CB 1.051 29.788 28.738 -0.000 0.000 1.205 265 Q HN 0.025 nan 8.270 nan 0.000 0.593 266 I N 0.000 120.568 120.570 -0.003 0.000 2.984 266 I HA 0.000 4.170 4.170 0.000 0.000 0.288 266 I CA 0.000 61.294 61.300 -0.009 0.000 1.566 266 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 266 I HN 0.000 nan 8.210 nan 0.000 0.494