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 3n44_1_B DATA FIRST_RESID 4 DATA SEQUENCE DNFNVYKATR PYLAHcPDcG EGHScHSPVA LERIRNEATD GTLKIQVSLQ DATA SEQUENCE IGIKTDDSHD WTKLRYMDNH MPADAERAGL FVRTSAPcTI TGTMGHFILA DATA SEQUENCE RcPKGETLTV GFTDSRKISH ScTHPFHHDP PVIGREKFHS RPQHGKELPc DATA SEQUENCE STYVQSTAAT TEEIEVHMPP DTPDRTLMSQ QSGNVKITVN GQTVRYKcNc DATA SEQUENCE GGSNEGLTTT DKVINNcKVD QcHAAVTNHK KWQYNSPLVP RNAELGDRKG DATA SEQUENCE KIHIPFPLAN VTcRVPKARN PTVTYGKNQV IMLLYPDHPT LLSYRNMGEE DATA SEQUENCE PNYQEEWVMH KKEVVLTVPT EGLEVTWGNN EPYKYWPQ 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.354 176.300 0.090 0.000 2.045 4 D CA 0.000 54.047 54.000 0.077 0.000 0.868 4 D CB 0.000 40.825 40.800 0.041 0.000 0.688 5 N N 0.239 119.003 118.700 0.108 0.000 2.336 5 N HA 0.090 3.956 4.740 -1.457 0.000 0.189 5 N C -0.224 175.377 175.510 0.152 0.000 1.113 5 N CA -0.293 52.819 53.050 0.102 0.000 0.858 5 N CB 0.308 38.843 38.487 0.081 0.000 0.970 5 N HN 0.075 nan 8.380 nan 0.000 0.471 6 F N 2.191 122.164 119.950 0.039 0.000 2.467 6 F HA 0.262 3.914 4.527 -1.458 0.000 0.362 6 F C -0.180 175.675 175.800 0.092 0.000 1.090 6 F CA -0.609 57.425 58.000 0.056 0.000 1.202 6 F CB 0.415 39.444 39.000 0.048 0.000 1.113 6 F HN -0.165 nan 8.300 nan 0.000 0.541 7 N N 5.667 124.071 118.700 -0.494 0.000 2.540 7 N HA 0.170 4.036 4.740 -1.457 0.000 0.275 7 N C -0.072 175.132 175.510 -0.509 0.000 1.053 7 N CA -0.472 52.353 53.050 -0.375 0.000 0.876 7 N CB 1.677 40.158 38.487 -0.011 0.000 1.284 7 N HN 0.558 nan 8.380 nan 0.000 0.518 8 V N 4.222 123.748 119.914 -0.647 0.000 2.719 8 V HA -0.048 3.198 4.120 -1.457 0.000 0.252 8 V C 0.813 176.769 176.094 -0.229 0.000 1.065 8 V CA 1.376 63.437 62.300 -0.398 0.000 1.086 8 V CB -0.635 31.002 31.823 -0.309 0.000 0.700 8 V HN 0.693 nan 8.190 nan 0.000 0.467 9 Y N 1.234 121.489 120.300 -0.076 0.000 2.574 9 Y HA -0.115 3.561 4.550 -1.458 0.000 0.294 9 Y C 2.349 178.224 175.900 -0.042 0.000 1.142 9 Y CA 1.495 59.562 58.100 -0.055 0.000 1.314 9 Y CB -0.261 38.116 38.460 -0.139 0.000 0.991 9 Y HN 0.410 nan 8.280 nan 0.000 0.555 10 K N -0.486 119.946 120.400 0.053 0.000 2.167 10 K HA 0.048 3.493 4.320 -1.457 0.000 0.203 10 K C 2.097 178.710 176.600 0.021 0.000 1.052 10 K CA 1.113 57.416 56.287 0.027 0.000 0.956 10 K CB -0.334 32.169 32.500 0.005 0.000 0.735 10 K HN 0.147 nan 8.250 nan 0.000 0.451 11 A N 1.969 124.803 122.820 0.023 0.000 1.930 11 A HA -0.010 3.435 4.320 -1.457 0.000 0.215 11 A C 1.536 179.204 177.584 0.139 0.000 1.176 11 A CA 1.198 53.244 52.037 0.015 0.000 0.632 11 A CB -0.665 18.341 19.000 0.009 0.000 0.819 11 A HN 0.598 nan 8.150 nan 0.000 0.445 12 T N -1.288 113.375 114.554 0.182 0.000 2.847 12 T HA 0.590 4.065 4.350 -1.457 0.000 0.279 12 T C -0.165 174.653 174.700 0.196 0.000 0.984 12 T CA -0.529 61.713 62.100 0.237 0.000 0.988 12 T CB 1.043 70.028 68.868 0.196 0.000 1.040 12 T HN 0.710 nan 8.240 nan 0.000 0.528 13 R N -0.567 120.076 120.500 0.239 0.000 2.680 13 R HA 0.640 4.106 4.340 -1.457 0.000 0.269 13 R C -3.279 173.188 176.300 0.277 0.000 1.026 13 R CA -2.095 54.124 56.100 0.197 0.000 0.889 13 R CB 0.957 31.349 30.300 0.154 0.000 1.241 13 R HN 0.390 nan 8.270 nan 0.000 0.463 14 P HA 0.131 nan 4.420 nan 0.000 0.274 14 P C -1.454 176.000 177.300 0.257 0.000 1.237 14 P CA -0.080 63.129 63.100 0.183 0.000 0.793 14 P CB 0.335 32.034 31.700 -0.002 0.000 0.977 15 Y N -1.130 119.237 120.300 0.112 0.000 2.669 15 Y HA 0.706 4.381 4.550 -1.457 0.000 0.335 15 Y C -1.395 174.553 175.900 0.079 0.000 1.116 15 Y CA -1.691 56.462 58.100 0.089 0.000 1.081 15 Y CB 0.696 39.220 38.460 0.107 0.000 1.297 15 Y HN 0.065 nan 8.280 nan 0.000 0.484 16 L N 2.391 123.752 121.223 0.230 0.000 2.296 16 L HA 0.884 4.349 4.340 -1.457 0.000 0.286 16 L C -0.217 176.821 176.870 0.280 0.000 1.023 16 L CA -0.724 54.212 54.840 0.159 0.000 0.812 16 L CB 1.378 43.515 42.059 0.131 0.000 1.223 16 L HN 0.939 nan 8.230 nan 0.000 0.421 17 A N 1.497 124.446 122.820 0.215 0.000 2.527 17 A HA 0.544 3.990 4.320 -1.457 0.000 0.293 17 A C -1.243 176.474 177.584 0.221 0.000 1.117 17 A CA -0.656 51.550 52.037 0.283 0.000 0.723 17 A CB 1.074 20.271 19.000 0.329 0.000 1.313 17 A HN 0.767 nan 8.150 nan 0.000 0.411 18 H N -0.516 118.646 119.070 0.153 0.000 2.897 18 H HA 0.389 4.071 4.556 -1.457 0.000 0.347 18 H C -0.400 174.978 175.328 0.082 0.000 1.068 18 H CA 0.697 56.789 56.048 0.074 0.000 1.426 18 H CB 0.666 30.466 29.762 0.063 0.000 1.410 18 H HN 0.795 nan 8.280 nan 0.000 0.597 19 c N 8.824 127.005 118.600 -0.698 0.000 2.481 19 c HA 0.374 4.069 4.570 -1.457 0.000 0.324 19 c C -1.750 171.965 174.090 -0.625 0.000 1.170 19 c CA -1.558 54.470 56.329 -0.502 0.000 1.361 19 c CB 1.293 43.712 42.510 -0.152 0.000 1.977 19 c HN 0.863 nan 8.230 nan 0.000 0.459 20 P HA 0.051 nan 4.420 nan 0.000 0.221 20 P C -0.189 177.043 177.300 -0.113 0.000 1.150 20 P CA 1.396 64.365 63.100 -0.220 0.000 0.800 20 P CB 0.240 31.819 31.700 -0.201 0.000 0.787 21 D N -1.182 119.156 120.400 -0.103 0.000 2.386 21 D HA 0.156 3.921 4.640 -1.457 0.000 0.247 21 D C -0.085 176.207 176.300 -0.014 0.000 1.336 21 D CA -0.491 53.482 54.000 -0.045 0.000 0.976 21 D CB 0.154 40.929 40.800 -0.041 0.000 1.257 21 D HN -0.160 nan 8.370 nan 0.000 0.570 22 c N 2.791 121.396 118.600 0.007 0.000 2.791 22 c HA 0.764 4.460 4.570 -1.457 0.000 0.270 22 c C 1.089 175.202 174.090 0.039 0.000 1.257 22 c CA 0.478 56.824 56.329 0.028 0.000 1.699 22 c CB -1.131 41.403 42.510 0.040 0.000 1.904 22 c HN 0.796 nan 8.230 nan 0.000 0.603 23 G N 0.258 109.080 108.800 0.037 0.000 2.379 23 G HA2 0.278 3.363 3.960 -1.457 0.000 0.609 23 G HA3 0.278 3.363 3.960 -1.457 0.000 0.609 23 G C -0.169 174.762 174.900 0.052 0.000 1.484 23 G CA -0.027 45.096 45.100 0.038 0.000 0.921 23 G HN 0.232 nan 8.290 nan 0.000 0.658 24 E N -1.323 118.894 120.200 0.028 0.000 4.005 24 E HA -0.191 3.285 4.350 -1.457 0.000 0.349 24 E C 1.580 178.108 176.600 -0.119 0.000 0.635 24 E CA 2.691 59.105 56.400 0.023 0.000 1.238 24 E CB -1.328 28.454 29.700 0.136 0.000 1.698 24 E HN 2.711 nan 8.360 nan 0.000 0.418 25 G N 0.132 108.833 108.800 -0.164 0.000 2.145 25 G HA2 -0.204 2.881 3.960 -1.457 0.000 0.176 25 G HA3 -0.204 2.881 3.960 -1.457 0.000 0.176 25 G C -0.429 174.187 174.900 -0.473 0.000 1.013 25 G CA 0.000 44.926 45.100 -0.291 0.000 0.689 25 G HN 0.322 nan 8.290 nan 0.000 0.506 26 H N -0.260 118.808 119.070 -0.003 0.000 2.637 26 H HA 0.657 4.339 4.556 -1.457 0.000 0.363 26 H C -0.072 175.249 175.328 -0.010 0.000 1.131 26 H CA -0.029 56.017 56.048 -0.002 0.000 1.183 26 H CB 1.944 31.708 29.762 0.002 0.000 1.637 26 H HN 0.207 nan 8.280 nan 0.000 0.531 27 S N 1.090 116.860 115.700 0.116 0.000 2.580 27 S HA 0.453 4.048 4.470 -1.457 0.000 0.274 27 S C 0.286 174.894 174.600 0.014 0.000 1.329 27 S CA -0.292 57.937 58.200 0.048 0.000 1.036 27 S CB -0.094 63.173 63.200 0.111 0.000 0.919 27 S HN 0.790 nan 8.310 nan 0.000 0.515 28 c N 3.814 122.381 118.600 -0.055 0.000 3.321 28 c HA 0.557 4.253 4.570 -1.457 0.000 0.329 28 c C -1.026 172.964 174.090 -0.166 0.000 1.394 28 c CA -0.960 55.313 56.329 -0.094 0.000 1.291 28 c CB 0.552 43.072 42.510 0.017 0.000 1.606 28 c HN 0.915 nan 8.230 nan 0.000 0.463 29 H N 1.916 121.039 119.070 0.089 0.000 3.014 29 H HA 0.325 4.007 4.556 -1.457 0.000 0.266 29 H C 0.491 175.852 175.328 0.055 0.000 1.455 29 H CA 0.536 56.636 56.048 0.086 0.000 1.402 29 H CB 0.856 30.665 29.762 0.079 0.000 1.626 29 H HN 0.737 nan 8.280 nan 0.000 0.520 30 S N 4.035 119.791 115.700 0.094 0.000 2.528 30 S HA 0.099 3.695 4.470 -1.457 0.000 0.277 30 S C -1.255 173.361 174.600 0.025 0.000 1.297 30 S CA -1.294 56.937 58.200 0.051 0.000 1.052 30 S CB 0.907 64.116 63.200 0.015 0.000 0.917 30 S HN 0.403 nan 8.310 nan 0.000 0.492 31 P HA 0.081 nan 4.420 nan 0.000 0.245 31 P C 0.479 177.757 177.300 -0.037 0.000 1.206 31 P CA 0.356 63.467 63.100 0.018 0.000 0.781 31 P CB 0.214 31.976 31.700 0.104 0.000 0.994 32 V N -0.609 119.309 119.914 0.005 0.000 2.915 32 V HA 0.541 3.786 4.120 -1.457 0.000 0.364 32 V C 0.250 176.287 176.094 -0.096 0.000 1.354 32 V CA -0.774 61.497 62.300 -0.048 0.000 1.213 32 V CB -0.598 31.305 31.823 0.132 0.000 1.268 32 V HN 0.014 nan 8.190 nan 0.000 0.557 33 A N 1.181 123.931 122.820 -0.116 0.000 2.511 33 A HA 0.504 3.949 4.320 -1.457 0.000 0.242 33 A C -0.067 177.416 177.584 -0.169 0.000 1.069 33 A CA 0.112 52.087 52.037 -0.103 0.000 0.763 33 A CB 0.097 19.062 19.000 -0.059 0.000 1.001 33 A HN 0.587 nan 8.150 nan 0.000 0.498 34 L N 2.641 123.744 121.223 -0.201 0.000 2.331 34 L HA 0.218 3.684 4.340 -1.457 0.000 0.278 34 L C 1.060 177.732 176.870 -0.329 0.000 1.106 34 L CA -0.402 54.213 54.840 -0.375 0.000 0.824 34 L CB 0.756 42.417 42.059 -0.664 0.000 1.142 34 L HN 0.843 nan 8.230 nan 0.000 0.443 35 E N 2.569 122.604 120.200 -0.275 0.000 2.101 35 E HA 0.189 3.664 4.350 -1.457 0.000 0.194 35 E C 0.251 176.776 176.600 -0.126 0.000 0.950 35 E CA 0.415 56.729 56.400 -0.143 0.000 0.917 35 E CB 0.441 30.033 29.700 -0.180 0.000 0.963 35 E HN 0.415 nan 8.360 nan 0.000 0.476 36 R N 0.539 120.936 120.500 -0.171 0.000 2.538 36 R HA 0.426 3.892 4.340 -1.457 0.000 0.292 36 R C -1.306 174.906 176.300 -0.147 0.000 1.008 36 R CA -0.350 55.694 56.100 -0.093 0.000 0.896 36 R CB 0.922 31.221 30.300 -0.001 0.000 1.187 36 R HN -0.024 nan 8.270 nan 0.000 0.440 37 I N 4.386 124.856 120.570 -0.167 0.000 2.330 37 I HA 0.409 3.704 4.170 -1.457 0.000 0.289 37 I C 0.063 176.116 176.117 -0.106 0.000 1.001 37 I CA -0.491 60.634 61.300 -0.291 0.000 1.193 37 I CB 1.548 39.129 38.000 -0.698 0.000 1.345 37 I HN 0.358 nan 8.210 nan 0.000 0.461 38 R N 5.228 125.695 120.500 -0.056 0.000 2.294 38 R HA 0.339 3.805 4.340 -1.457 0.000 0.319 38 R C -0.059 176.365 176.300 0.206 0.000 0.984 38 R CA -0.505 55.655 56.100 0.100 0.000 0.861 38 R CB 0.774 31.128 30.300 0.091 0.000 1.104 38 R HN 0.626 nan 8.270 nan 0.000 0.451 39 N N 2.103 120.997 118.700 0.323 0.000 2.541 39 N HA 0.017 3.883 4.740 -1.457 0.000 0.297 39 N C -0.366 175.305 175.510 0.269 0.000 1.503 39 N CA -0.283 52.987 53.050 0.366 0.000 0.919 39 N CB 0.566 39.351 38.487 0.496 0.000 1.305 39 N HN 0.541 nan 8.380 nan 0.000 0.501 40 E N 0.282 120.645 120.200 0.272 0.000 2.216 40 E HA 0.128 3.603 4.350 -1.457 0.000 0.192 40 E C 0.425 177.030 176.600 0.007 0.000 0.988 40 E CA 0.402 56.881 56.400 0.132 0.000 0.834 40 E CB 0.186 29.967 29.700 0.135 0.000 0.772 40 E HN 0.523 nan 8.360 nan 0.000 0.479 41 A N 1.510 124.296 122.820 -0.057 0.000 2.492 41 A HA 0.087 3.533 4.320 -1.457 0.000 0.254 41 A C 1.405 178.973 177.584 -0.028 0.000 1.091 41 A CA 0.093 52.033 52.037 -0.162 0.000 0.768 41 A CB 0.055 18.901 19.000 -0.256 0.000 1.028 41 A HN 0.262 nan 8.150 nan 0.000 0.498 42 T N -0.233 114.296 114.554 -0.042 0.000 2.995 42 T HA -0.133 3.342 4.350 -1.457 0.000 0.269 42 T C 1.078 175.772 174.700 -0.011 0.000 1.091 42 T CA 1.246 63.337 62.100 -0.016 0.000 1.128 42 T CB -0.262 68.596 68.868 -0.017 0.000 0.891 42 T HN 0.754 nan 8.240 nan 0.000 0.492 43 D N 1.527 121.921 120.400 -0.009 0.000 2.348 43 D HA 0.104 3.870 4.640 -1.457 0.000 0.216 43 D C 1.765 178.074 176.300 0.016 0.000 0.970 43 D CA 1.006 55.008 54.000 0.004 0.000 0.889 43 D CB -0.719 40.087 40.800 0.011 0.000 0.912 43 D HN 0.647 nan 8.370 nan 0.000 0.524 44 G N -0.499 108.329 108.800 0.048 0.000 2.218 44 G HA2 -0.228 2.858 3.960 -1.457 0.000 0.216 44 G HA3 -0.228 2.858 3.960 -1.457 0.000 0.216 44 G C 0.387 175.398 174.900 0.185 0.000 0.994 44 G CA 0.155 45.319 45.100 0.107 0.000 0.637 44 G HN 0.442 nan 8.290 nan 0.000 0.505 45 T N 2.073 116.719 114.554 0.154 0.000 2.902 45 T HA 0.477 3.952 4.350 -1.457 0.000 0.301 45 T C 0.506 175.379 174.700 0.288 0.000 1.012 45 T CA 0.397 62.611 62.100 0.189 0.000 1.151 45 T CB 1.155 70.140 68.868 0.195 0.000 0.946 45 T HN 0.364 nan 8.240 nan 0.000 0.542 46 L N 3.387 124.690 121.223 0.133 0.000 2.307 46 L HA 0.478 3.944 4.340 -1.457 0.000 0.284 46 L C 0.473 177.235 176.870 -0.180 0.000 1.023 46 L CA -0.693 54.163 54.840 0.025 0.000 0.810 46 L CB 1.400 43.391 42.059 -0.112 0.000 1.231 46 L HN 0.477 nan 8.230 nan 0.000 0.423 47 K N 4.476 124.645 120.400 -0.385 0.000 2.299 47 K HA 0.513 3.958 4.320 -1.457 0.000 0.268 47 K C -0.977 175.496 176.600 -0.211 0.000 1.075 47 K CA -0.438 55.550 56.287 -0.498 0.000 0.936 47 K CB 0.490 32.353 32.500 -1.063 0.000 1.228 47 K HN 0.472 nan 8.250 nan 0.000 0.454 48 I N 3.129 123.604 120.570 -0.158 0.000 2.353 48 I HA 0.180 3.476 4.170 -1.457 0.000 0.293 48 I C 0.063 176.055 176.117 -0.209 0.000 0.992 48 I CA -0.549 60.631 61.300 -0.200 0.000 1.268 48 I CB 1.628 39.481 38.000 -0.245 0.000 1.387 48 I HN 0.489 nan 8.210 nan 0.000 0.478 49 Q N 6.186 125.781 119.800 -0.341 0.000 2.307 49 Q HA 0.637 4.102 4.340 -1.457 0.000 0.262 49 Q C -1.099 174.614 176.000 -0.478 0.000 0.961 49 Q CA -0.733 54.687 55.803 -0.640 0.000 0.882 49 Q CB 1.895 30.196 28.738 -0.729 0.000 1.264 49 Q HN 0.653 nan 8.270 nan 0.000 0.446 50 V N 0.435 120.083 119.914 -0.443 0.000 3.046 50 V HA 0.509 3.755 4.120 -1.457 0.000 0.316 50 V C 0.789 176.712 176.094 -0.285 0.000 1.104 50 V CA -0.049 62.060 62.300 -0.319 0.000 1.006 50 V CB 1.508 33.175 31.823 -0.259 0.000 1.058 50 V HN 0.899 nan 8.190 nan 0.000 0.440 51 S N 1.747 117.221 115.700 -0.376 0.000 2.453 51 S HA 0.040 3.636 4.470 -1.457 0.000 0.231 51 S C 0.721 175.097 174.600 -0.373 0.000 1.005 51 S CA 0.921 58.674 58.200 -0.746 0.000 0.949 51 S CB -0.969 61.649 63.200 -0.970 0.000 0.774 51 S HN 1.076 nan 8.310 nan 0.000 0.510 52 L N -0.425 120.669 121.223 -0.215 0.000 2.431 52 L HA 0.656 4.122 4.340 -1.457 0.000 0.260 52 L C -0.331 176.400 176.870 -0.232 0.000 1.098 52 L CA -0.882 53.839 54.840 -0.198 0.000 0.800 52 L CB 0.171 42.045 42.059 -0.308 0.000 1.210 52 L HN -0.012 nan 8.230 nan 0.000 0.465 53 Q N 1.065 120.700 119.800 -0.275 0.000 2.333 53 Q HA 0.668 4.134 4.340 -1.457 0.000 0.268 53 Q C -1.292 174.555 176.000 -0.255 0.000 1.007 53 Q CA -0.362 55.248 55.803 -0.323 0.000 0.810 53 Q CB 2.261 30.818 28.738 -0.301 0.000 1.264 53 Q HN 0.577 nan 8.270 nan 0.000 0.452 54 I N 0.357 120.799 120.570 -0.212 0.000 2.437 54 I HA 0.502 3.798 4.170 -1.457 0.000 0.298 54 I C 1.142 177.164 176.117 -0.158 0.000 0.984 54 I CA -0.249 60.962 61.300 -0.150 0.000 1.214 54 I CB 1.524 39.480 38.000 -0.073 0.000 1.365 54 I HN 0.881 nan 8.210 nan 0.000 0.469 55 G N 4.617 113.348 108.800 -0.115 0.000 2.159 55 G HA2 -0.229 2.856 3.960 -1.457 0.000 0.256 55 G HA3 -0.229 2.856 3.960 -1.457 0.000 0.256 55 G C -0.304 174.475 174.900 -0.201 0.000 0.977 55 G CA -0.221 44.835 45.100 -0.074 0.000 0.652 55 G HN 0.443 nan 8.290 nan 0.000 0.531 56 I N 0.194 120.573 120.570 -0.318 0.000 2.582 56 I HA 0.483 3.779 4.170 -1.457 0.000 0.292 56 I C 0.237 176.202 176.117 -0.252 0.000 1.066 56 I CA -0.816 60.233 61.300 -0.419 0.000 1.053 56 I CB 1.992 39.575 38.000 -0.695 0.000 1.241 56 I HN 0.013 nan 8.210 nan 0.000 0.421 57 K N 1.662 121.943 120.400 -0.198 0.000 2.098 57 K HA 0.342 3.788 4.320 -1.457 0.000 0.244 57 K C 1.114 177.646 176.600 -0.115 0.000 1.014 57 K CA -0.122 56.088 56.287 -0.128 0.000 0.917 57 K CB 0.850 33.295 32.500 -0.092 0.000 1.072 57 K HN 0.770 nan 8.250 nan 0.000 0.477 58 T N -2.210 112.291 114.554 -0.089 0.000 2.881 58 T HA -0.159 3.316 4.350 -1.457 0.000 0.270 58 T C 1.016 175.683 174.700 -0.056 0.000 1.068 58 T CA 1.661 63.716 62.100 -0.076 0.000 1.131 58 T CB -0.443 68.379 68.868 -0.076 0.000 0.871 58 T HN 0.713 nan 8.240 nan 0.000 0.479 59 D N 1.030 121.399 120.400 -0.052 0.000 2.336 59 D HA 0.071 3.837 4.640 -1.457 0.000 0.229 59 D C 0.475 176.753 176.300 -0.037 0.000 1.061 59 D CA 0.186 54.165 54.000 -0.036 0.000 0.875 59 D CB -0.464 40.319 40.800 -0.028 0.000 0.904 59 D HN 0.397 nan 8.370 nan 0.000 0.525 60 D N -0.946 119.418 120.400 -0.059 0.000 2.792 60 D HA -0.202 3.564 4.640 -1.457 0.000 0.192 60 D C -0.121 176.110 176.300 -0.115 0.000 1.007 60 D CA 1.351 55.308 54.000 -0.073 0.000 1.020 60 D CB -1.928 38.859 40.800 -0.021 0.000 1.089 60 D HN 0.528 nan 8.370 nan 0.000 0.438 61 S N 0.571 116.225 115.700 -0.078 0.000 2.576 61 S HA 0.177 3.772 4.470 -1.457 0.000 0.276 61 S C 0.133 174.668 174.600 -0.109 0.000 1.339 61 S CA -0.328 57.855 58.200 -0.029 0.000 1.039 61 S CB 1.054 64.257 63.200 0.006 0.000 0.902 61 S HN 0.152 nan 8.310 nan 0.000 0.516 62 H N 2.205 121.254 119.070 -0.034 0.000 2.742 62 H HA 0.317 3.998 4.556 -1.458 0.000 0.302 62 H C -0.638 174.691 175.328 0.002 0.000 1.069 62 H CA 0.156 56.180 56.048 -0.040 0.000 1.446 62 H CB 0.642 30.390 29.762 -0.023 0.000 1.462 62 H HN 0.692 nan 8.280 nan 0.000 0.499 63 D N 5.025 125.461 120.400 0.060 0.000 2.478 63 D HA -0.044 3.721 4.640 -1.457 0.000 0.240 63 D C 1.124 177.447 176.300 0.038 0.000 1.364 63 D CA -0.565 53.462 54.000 0.045 0.000 0.987 63 D CB 0.680 41.453 40.800 -0.046 0.000 1.328 63 D HN 0.682 nan 8.370 nan 0.000 0.584 64 W N 3.559 124.861 121.300 0.004 0.000 2.350 64 W HA -0.171 3.614 4.660 -1.458 0.000 0.289 64 W C 0.912 177.430 176.519 -0.001 0.000 1.215 64 W CA 1.626 58.974 57.345 0.004 0.000 1.236 64 W CB -1.420 28.052 29.460 0.020 0.000 1.130 64 W HN 0.363 nan 8.180 nan 0.000 0.541 65 T N -1.384 112.725 114.554 -0.742 0.000 3.113 65 T HA 0.098 3.573 4.350 -1.457 0.000 0.256 65 T C 0.754 175.275 174.700 -0.298 0.000 1.131 65 T CA 0.289 61.981 62.100 -0.679 0.000 1.074 65 T CB -0.007 68.334 68.868 -0.879 0.000 0.944 65 T HN -0.156 nan 8.240 nan 0.000 0.516 66 K N 0.874 121.154 120.400 -0.201 0.000 2.123 66 K HA 0.712 4.158 4.320 -1.457 0.000 0.248 66 K C -1.011 175.531 176.600 -0.097 0.000 0.969 66 K CA -0.853 55.361 56.287 -0.122 0.000 0.882 66 K CB 2.428 34.862 32.500 -0.110 0.000 1.080 66 K HN 0.234 nan 8.250 nan 0.000 0.441 67 L N 1.340 122.517 121.223 -0.077 0.000 2.455 67 L HA 0.475 3.940 4.340 -1.457 0.000 0.264 67 L C -1.203 175.622 176.870 -0.075 0.000 0.968 67 L CA -0.676 54.103 54.840 -0.101 0.000 0.827 67 L CB 1.864 43.858 42.059 -0.108 0.000 1.317 67 L HN 0.644 nan 8.230 nan 0.000 0.407 68 R N 3.253 123.679 120.500 -0.124 0.000 2.480 68 R HA 0.588 4.054 4.340 -1.457 0.000 0.306 68 R C -1.818 174.414 176.300 -0.113 0.000 0.958 68 R CA -0.658 55.377 56.100 -0.109 0.000 0.861 68 R CB 1.299 31.517 30.300 -0.136 0.000 1.171 68 R HN 0.598 nan 8.270 nan 0.000 0.445 69 Y N 0.905 121.082 120.300 -0.205 0.000 2.562 69 Y HA 0.584 4.260 4.550 -1.457 0.000 0.343 69 Y C -0.616 175.233 175.900 -0.085 0.000 1.025 69 Y CA -1.939 56.032 58.100 -0.214 0.000 1.082 69 Y CB 1.527 39.802 38.460 -0.308 0.000 1.264 69 Y HN 0.549 nan 8.280 nan 0.000 0.478 70 M N 3.662 123.227 119.600 -0.058 0.000 2.143 70 M HA 0.195 3.801 4.480 -1.457 0.000 0.348 70 M C -0.994 175.273 176.300 -0.056 0.000 1.375 70 M CA 0.010 55.259 55.300 -0.085 0.000 1.124 70 M CB 0.020 32.633 32.600 0.022 0.000 1.669 70 M HN 0.743 nan 8.290 nan 0.000 0.469 71 D N 5.375 125.660 120.400 -0.191 0.000 2.499 71 D HA 0.169 3.935 4.640 -1.457 0.000 0.225 71 D C -0.093 176.185 176.300 -0.035 0.000 1.124 71 D CA 0.259 54.226 54.000 -0.056 0.000 0.938 71 D CB 0.129 40.850 40.800 -0.131 0.000 1.014 71 D HN 0.794 nan 8.370 nan 0.000 0.517 72 N N 2.515 121.178 118.700 -0.062 0.000 3.644 72 N HA -0.333 3.532 4.740 -1.457 0.000 0.220 72 N C 0.861 176.170 175.510 -0.334 0.000 0.167 72 N CA 2.489 55.398 53.050 -0.235 0.000 3.334 72 N CB -1.058 37.239 38.487 -0.316 0.000 1.186 72 N HN 0.590 nan 8.380 nan 0.000 0.301 73 H N 0.186 119.254 119.070 -0.004 0.000 2.430 73 H HA 0.365 4.047 4.556 -1.457 0.000 0.297 73 H C 1.093 176.411 175.328 -0.018 0.000 1.016 73 H CA 0.836 56.878 56.048 -0.010 0.000 1.294 73 H CB 0.162 29.915 29.762 -0.014 0.000 1.465 73 H HN 0.466 nan 8.280 nan 0.000 0.547 74 M N 1.180 120.837 119.600 0.094 0.000 2.578 74 M HA 0.540 4.145 4.480 -1.457 0.000 0.321 74 M C -3.015 173.244 176.300 -0.069 0.000 1.182 74 M CA -2.098 53.211 55.300 0.015 0.000 0.965 74 M CB 2.585 35.192 32.600 0.011 0.000 1.694 74 M HN -0.202 nan 8.290 nan 0.000 0.461 75 P HA 0.446 nan 4.420 nan 0.000 0.275 75 P C -1.350 175.791 177.300 -0.265 0.000 1.228 75 P CA -0.215 62.769 63.100 -0.193 0.000 0.786 75 P CB 0.893 32.520 31.700 -0.120 0.000 0.927 76 A N 1.851 124.365 122.820 -0.510 0.000 2.423 76 A HA 0.567 4.012 4.320 -1.457 0.000 0.304 76 A C -0.841 176.544 177.584 -0.331 0.000 1.104 76 A CA -0.617 51.154 52.037 -0.442 0.000 0.757 76 A CB 0.921 19.617 19.000 -0.506 0.000 1.313 76 A HN 0.410 nan 8.150 nan 0.000 0.423 77 D N 0.414 120.773 120.400 -0.068 0.000 2.225 77 D HA 0.619 4.384 4.640 -1.457 0.000 0.249 77 D C -0.010 176.421 176.300 0.220 0.000 1.052 77 D CA 0.597 54.623 54.000 0.044 0.000 0.909 77 D CB 1.896 42.697 40.800 0.002 0.000 1.186 77 D HN 0.791 nan 8.370 nan 0.000 0.431 78 A N 1.604 124.547 122.820 0.205 0.000 2.566 78 A HA 0.451 3.897 4.320 -1.457 0.000 0.292 78 A C -0.690 176.951 177.584 0.094 0.000 1.112 78 A CA -0.738 51.433 52.037 0.222 0.000 0.707 78 A CB 1.589 20.801 19.000 0.354 0.000 1.302 78 A HN 0.323 nan 8.150 nan 0.000 0.409 79 E N 0.295 120.545 120.200 0.083 0.000 2.283 79 E HA 0.210 3.685 4.350 -1.457 0.000 0.278 79 E C 0.761 177.376 176.600 0.024 0.000 1.027 79 E CA -0.417 55.995 56.400 0.019 0.000 0.843 79 E CB 1.652 31.356 29.700 0.006 0.000 1.062 79 E HN 0.681 nan 8.360 nan 0.000 0.401 80 R N 3.389 123.871 120.500 -0.029 0.000 2.096 80 R HA -0.120 3.345 4.340 -1.457 0.000 0.235 80 R C 1.712 178.030 176.300 0.030 0.000 1.127 80 R CA 2.025 58.119 56.100 -0.011 0.000 0.968 80 R CB -0.495 29.783 30.300 -0.037 0.000 0.861 80 R HN 0.542 nan 8.270 nan 0.000 0.440 81 A N -0.124 122.705 122.820 0.015 0.000 1.978 81 A HA -0.025 3.420 4.320 -1.457 0.000 0.220 81 A C 2.329 179.960 177.584 0.079 0.000 1.170 81 A CA 1.540 53.601 52.037 0.041 0.000 0.636 81 A CB -1.269 17.739 19.000 0.013 0.000 0.810 81 A HN 0.551 nan 8.150 nan 0.000 0.448 82 G N -0.998 107.859 108.800 0.095 0.000 2.534 82 G HA2 0.174 3.260 3.960 -1.457 0.000 0.217 82 G HA3 0.174 3.260 3.960 -1.457 0.000 0.217 82 G C 0.612 175.662 174.900 0.249 0.000 1.128 82 G CA 0.393 45.584 45.100 0.150 0.000 0.784 82 G HN 0.465 nan 8.290 nan 0.000 0.542 83 L N 1.609 122.943 121.223 0.184 0.000 2.410 83 L HA 0.515 3.981 4.340 -1.457 0.000 0.273 83 L C -0.559 176.418 176.870 0.179 0.000 1.152 83 L CA -0.510 54.408 54.840 0.129 0.000 0.855 83 L CB 0.183 42.264 42.059 0.036 0.000 1.129 83 L HN 0.187 nan 8.230 nan 0.000 0.463 84 F N 3.711 123.682 119.950 0.035 0.000 2.578 84 F HA 0.808 4.460 4.527 -1.458 0.000 0.311 84 F C -1.371 174.425 175.800 -0.007 0.000 1.094 84 F CA -1.165 56.840 58.000 0.008 0.000 0.923 84 F CB 1.214 40.215 39.000 0.001 0.000 1.230 84 F HN 0.096 nan 8.300 nan 0.000 0.450 85 V N 3.329 123.311 119.914 0.114 0.000 2.540 85 V HA 0.819 4.064 4.120 -1.457 0.000 0.302 85 V C -0.784 175.368 176.094 0.096 0.000 1.035 85 V CA -0.712 61.598 62.300 0.017 0.000 0.873 85 V CB 1.861 33.653 31.823 -0.053 0.000 0.992 85 V HN 0.986 nan 8.190 nan 0.000 0.428 86 R N 1.396 121.949 120.500 0.089 0.000 2.643 86 R HA 0.749 4.214 4.340 -1.457 0.000 0.269 86 R C 0.042 176.374 176.300 0.052 0.000 1.037 86 R CA -0.137 56.014 56.100 0.086 0.000 0.894 86 R CB 1.667 32.048 30.300 0.135 0.000 1.238 86 R HN 0.597 nan 8.270 nan 0.000 0.459 87 T N -1.773 112.807 114.554 0.044 0.000 3.499 87 T HA 0.115 3.591 4.350 -1.457 0.000 0.227 87 T C 1.366 176.101 174.700 0.058 0.000 0.946 87 T CA 0.809 62.943 62.100 0.057 0.000 1.368 87 T CB -0.588 68.319 68.868 0.065 0.000 1.227 87 T HN 0.592 nan 8.240 nan 0.000 0.398 88 S N 0.967 116.697 115.700 0.050 0.000 2.539 88 S HA 0.716 4.311 4.470 -1.457 0.000 0.226 88 S C 0.604 175.220 174.600 0.026 0.000 1.054 88 S CA -0.035 58.187 58.200 0.037 0.000 0.910 88 S CB 0.061 63.280 63.200 0.032 0.000 0.818 88 S HN 0.962 nan 8.310 nan 0.000 0.490 89 A N 1.592 124.429 122.820 0.028 0.000 2.515 89 A HA 0.833 4.279 4.320 -1.457 0.000 0.296 89 A C -3.271 174.328 177.584 0.026 0.000 1.094 89 A CA -2.097 49.951 52.037 0.019 0.000 0.718 89 A CB 0.523 19.532 19.000 0.014 0.000 1.307 89 A HN 0.149 nan 8.150 nan 0.000 0.408 90 P HA 0.287 nan 4.420 nan 0.000 0.268 90 P C -0.580 176.740 177.300 0.033 0.000 1.204 90 P CA -0.052 63.069 63.100 0.035 0.000 0.768 90 P CB 0.192 31.902 31.700 0.017 0.000 0.842 91 c N 2.421 121.043 118.600 0.037 0.000 2.459 91 c HA 0.338 4.034 4.570 -1.457 0.000 0.374 91 c C 0.716 174.818 174.090 0.020 0.000 1.241 91 c CA -0.097 56.242 56.329 0.016 0.000 2.352 91 c CB 0.298 42.800 42.510 -0.014 0.000 2.490 91 c HN 0.487 nan 8.230 nan 0.000 0.583 92 T N 3.334 117.895 114.554 0.012 0.000 2.727 92 T HA 0.345 3.820 4.350 -1.457 0.000 0.298 92 T C 0.008 174.706 174.700 -0.003 0.000 0.942 92 T CA 0.124 62.232 62.100 0.013 0.000 0.997 92 T CB -0.077 68.801 68.868 0.016 0.000 0.917 92 T HN 0.381 nan 8.240 nan 0.000 0.487 93 I N 3.914 124.483 120.570 -0.001 0.000 2.452 93 I HA 0.099 3.395 4.170 -1.457 0.000 0.287 93 I C 1.853 177.952 176.117 -0.030 0.000 1.079 93 I CA -0.163 61.122 61.300 -0.024 0.000 1.387 93 I CB 0.978 38.973 38.000 -0.008 0.000 1.404 93 I HN 0.751 nan 8.210 nan 0.000 0.522 94 T N 1.348 115.860 114.554 -0.070 0.000 3.039 94 T HA 0.259 3.734 4.350 -1.457 0.000 0.250 94 T C 0.759 175.386 174.700 -0.121 0.000 1.052 94 T CA 0.148 62.202 62.100 -0.077 0.000 1.125 94 T CB 0.345 69.171 68.868 -0.070 0.000 0.908 94 T HN 0.670 nan 8.240 nan 0.000 0.473 95 G N 1.097 109.761 108.800 -0.226 0.000 2.746 95 G HA2 0.537 3.622 3.960 -1.457 0.000 0.297 95 G HA3 0.537 3.622 3.960 -1.457 0.000 0.297 95 G C -1.234 173.521 174.900 -0.241 0.000 1.426 95 G CA -0.668 44.242 45.100 -0.317 0.000 0.989 95 G HN 0.404 nan 8.290 nan 0.000 0.520 96 T N -0.823 113.792 114.554 0.102 0.000 3.011 96 T HA 0.671 4.146 4.350 -1.457 0.000 0.303 96 T C -0.796 174.127 174.700 0.372 0.000 0.997 96 T CA -0.749 61.482 62.100 0.219 0.000 1.007 96 T CB 1.889 70.822 68.868 0.108 0.000 1.017 96 T HN 0.708 nan 8.240 nan 0.000 0.443 97 M N 3.051 122.898 119.600 0.412 0.000 2.310 97 M HA 0.558 4.164 4.480 -1.457 0.000 0.242 97 M C 0.392 176.807 176.300 0.192 0.000 1.000 97 M CA 0.855 56.283 55.300 0.214 0.000 0.970 97 M CB 0.641 33.291 32.600 0.084 0.000 2.191 97 M HN 1.429 nan 8.290 nan 0.000 0.470 98 G N 3.460 112.269 108.800 0.015 0.000 2.561 98 G HA2 -0.294 2.791 3.960 -1.457 0.000 0.289 98 G HA3 -0.294 2.791 3.960 -1.457 0.000 0.289 98 G C 0.571 175.438 174.900 -0.054 0.000 1.169 98 G CA 0.409 45.514 45.100 0.009 0.000 0.980 98 G HN 0.824 nan 8.290 nan 0.000 0.550 99 H N 0.366 119.486 119.070 0.082 0.000 2.556 99 H HA 0.252 3.933 4.556 -1.458 0.000 0.268 99 H C 0.564 175.586 175.328 -0.510 0.000 0.996 99 H CA 0.934 56.824 56.048 -0.262 0.000 1.157 99 H CB -0.085 29.423 29.762 -0.424 0.000 1.355 99 H HN 0.224 nan 8.280 nan 0.000 0.597 100 F N 0.591 120.618 119.950 0.128 0.000 2.469 100 F HA 0.429 4.081 4.527 -1.458 0.000 0.332 100 F C 0.125 176.007 175.800 0.137 0.000 1.103 100 F CA -0.832 57.248 58.000 0.133 0.000 0.979 100 F CB 1.532 40.668 39.000 0.226 0.000 1.137 100 F HN -0.238 nan 8.300 nan 0.000 0.463 101 I N 4.108 124.752 120.570 0.123 0.000 2.509 101 I HA 0.410 3.705 4.170 -1.457 0.000 0.293 101 I C -1.055 174.968 176.117 -0.156 0.000 1.020 101 I CA -0.647 60.629 61.300 -0.040 0.000 1.088 101 I CB 1.988 39.932 38.000 -0.093 0.000 1.267 101 I HN 0.342 nan 8.210 nan 0.000 0.430 102 L N 5.610 126.662 121.223 -0.284 0.000 2.287 102 L HA 0.868 4.333 4.340 -1.457 0.000 0.287 102 L C -0.178 176.588 176.870 -0.174 0.000 1.022 102 L CA -0.486 54.180 54.840 -0.290 0.000 0.814 102 L CB 1.585 43.374 42.059 -0.449 0.000 1.217 102 L HN 0.771 nan 8.230 nan 0.000 0.420 103 A N 3.961 126.707 122.820 -0.122 0.000 2.486 103 A HA 0.691 4.137 4.320 -1.457 0.000 0.300 103 A C -0.901 176.652 177.584 -0.050 0.000 1.048 103 A CA -0.753 51.234 52.037 -0.084 0.000 0.696 103 A CB 1.654 20.595 19.000 -0.097 0.000 1.278 103 A HN 0.721 nan 8.150 nan 0.000 0.405 104 R N 0.921 121.409 120.500 -0.019 0.000 2.198 104 R HA 0.461 3.926 4.340 -1.457 0.000 0.339 104 R C -1.209 175.099 176.300 0.014 0.000 1.020 104 R CA -0.135 55.976 56.100 0.019 0.000 0.864 104 R CB 0.822 31.141 30.300 0.032 0.000 1.105 104 R HN 0.695 nan 8.270 nan 0.000 0.463 105 c N 4.891 123.499 118.600 0.012 0.000 2.411 105 c HA 0.535 4.230 4.570 -1.457 0.000 0.330 105 c C -1.671 172.520 174.090 0.169 0.000 1.224 105 c CA -1.579 54.747 56.329 -0.006 0.000 1.770 105 c CB 1.556 43.917 42.510 -0.249 0.000 2.297 105 c HN 0.622 nan 8.230 nan 0.000 0.507 106 P HA 0.171 nan 4.420 nan 0.000 0.279 106 P C -0.941 176.469 177.300 0.183 0.000 1.282 106 P CA -0.567 62.609 63.100 0.126 0.000 0.788 106 P CB 0.490 32.228 31.700 0.063 0.000 1.139 107 K N 0.025 120.467 120.400 0.071 0.000 2.453 107 K HA 0.355 3.800 4.320 -1.457 0.000 0.280 107 K C 0.136 176.757 176.600 0.034 0.000 1.045 107 K CA 0.430 56.720 56.287 0.006 0.000 1.059 107 K CB -0.678 31.787 32.500 -0.059 0.000 0.901 107 K HN 0.738 nan 8.250 nan 0.000 0.475 108 G N 2.629 111.453 108.800 0.041 0.000 2.684 108 G HA2 0.176 3.262 3.960 -1.457 0.000 0.290 108 G HA3 0.176 3.262 3.960 -1.457 0.000 0.290 108 G C -0.509 174.404 174.900 0.021 0.000 1.425 108 G CA -0.504 44.625 45.100 0.049 0.000 0.822 108 G HN 0.549 nan 8.290 nan 0.000 0.482 109 E N -0.749 119.484 120.200 0.054 0.000 2.413 109 E HA 0.127 3.602 4.350 -1.457 0.000 0.203 109 E C 0.894 177.565 176.600 0.118 0.000 0.957 109 E CA 0.846 57.292 56.400 0.078 0.000 0.950 109 E CB 1.058 30.805 29.700 0.078 0.000 0.957 109 E HN 0.636 nan 8.360 nan 0.000 0.497 110 T N -1.373 113.257 114.554 0.126 0.000 2.906 110 T HA 0.672 4.147 4.350 -1.457 0.000 0.295 110 T C -0.525 174.270 174.700 0.157 0.000 1.061 110 T CA -0.800 61.389 62.100 0.149 0.000 1.000 110 T CB 2.031 70.958 68.868 0.098 0.000 1.103 110 T HN -0.047 nan 8.240 nan 0.000 0.486 111 L N 1.720 123.038 121.223 0.159 0.000 2.333 111 L HA 0.687 4.152 4.340 -1.457 0.000 0.280 111 L C -0.720 176.167 176.870 0.028 0.000 1.004 111 L CA -0.207 54.672 54.840 0.065 0.000 0.820 111 L CB 1.916 43.951 42.059 -0.041 0.000 1.247 111 L HN 0.948 nan 8.230 nan 0.000 0.416 112 T N 3.782 118.342 114.554 0.011 0.000 2.824 112 T HA 0.583 4.059 4.350 -1.457 0.000 0.282 112 T C -0.858 173.800 174.700 -0.071 0.000 0.993 112 T CA -0.435 61.667 62.100 0.005 0.000 0.967 112 T CB 1.811 70.725 68.868 0.077 0.000 0.960 112 T HN 0.231 nan 8.240 nan 0.000 0.441 113 V N 2.620 122.440 119.914 -0.157 0.000 2.483 113 V HA 0.847 4.092 4.120 -1.457 0.000 0.297 113 V C 0.409 176.256 176.094 -0.411 0.000 1.027 113 V CA -0.433 61.699 62.300 -0.280 0.000 0.855 113 V CB 1.653 33.339 31.823 -0.228 0.000 0.995 113 V HN 1.086 nan 8.190 nan 0.000 0.424 114 G N 3.381 111.638 108.800 -0.906 0.000 2.733 114 G HA2 0.926 4.012 3.960 -1.457 0.000 0.288 114 G HA3 0.926 4.012 3.960 -1.457 0.000 0.288 114 G C -1.442 173.028 174.900 -0.716 0.000 1.373 114 G CA -0.675 43.829 45.100 -0.994 0.000 0.895 114 G HN 0.887 nan 8.290 nan 0.000 0.479 115 F N -1.892 117.827 119.950 -0.385 0.000 2.779 115 F HA 0.800 4.453 4.527 -1.458 0.000 0.316 115 F C -1.024 174.792 175.800 0.026 0.000 1.164 115 F CA -1.101 56.835 58.000 -0.105 0.000 0.924 115 F CB 1.588 40.500 39.000 -0.146 0.000 1.348 115 F HN 0.512 nan 8.300 nan 0.000 0.467 116 T N 1.465 115.954 114.554 -0.108 0.000 2.809 116 T HA 0.399 3.875 4.350 -1.457 0.000 0.284 116 T C -0.951 173.674 174.700 -0.126 0.000 0.992 116 T CA -0.601 61.364 62.100 -0.224 0.000 0.957 116 T CB 1.182 70.016 68.868 -0.057 0.000 0.942 116 T HN 0.787 nan 8.240 nan 0.000 0.439 117 D N 1.356 121.604 120.400 -0.253 0.000 2.447 117 D HA 0.247 4.013 4.640 -1.457 0.000 0.265 117 D C 1.168 177.504 176.300 0.059 0.000 1.250 117 D CA -0.647 53.329 54.000 -0.039 0.000 1.046 117 D CB 0.310 41.029 40.800 -0.135 0.000 1.095 117 D HN 0.220 nan 8.370 nan 0.000 0.555 118 S N -1.378 114.411 115.700 0.149 0.000 2.442 118 S HA -0.089 3.507 4.470 -1.457 0.000 0.236 118 S C 1.462 176.101 174.600 0.065 0.000 1.007 118 S CA 0.626 58.891 58.200 0.109 0.000 0.965 118 S CB -0.324 62.956 63.200 0.133 0.000 0.773 118 S HN 0.388 nan 8.310 nan 0.000 0.504 119 R N 0.903 121.440 120.500 0.061 0.000 2.388 119 R HA 0.221 3.687 4.340 -1.457 0.000 0.247 119 R C 0.796 177.090 176.300 -0.010 0.000 0.931 119 R CA 0.028 56.147 56.100 0.032 0.000 1.082 119 R CB -0.001 30.329 30.300 0.050 0.000 1.135 119 R HN 0.252 nan 8.270 nan 0.000 0.525 120 K N 0.524 120.906 120.400 -0.031 0.000 3.553 120 K HA -0.150 3.296 4.320 -1.457 0.000 0.303 120 K C -0.099 176.428 176.600 -0.121 0.000 1.327 120 K CA 0.729 56.978 56.287 -0.063 0.000 0.983 120 K CB -0.769 31.704 32.500 -0.045 0.000 1.275 120 K HN 0.136 nan 8.250 nan 0.000 0.453 121 I N 2.494 122.968 120.570 -0.160 0.000 2.533 121 I HA 0.079 3.375 4.170 -1.457 0.000 0.284 121 I C 0.563 176.388 176.117 -0.487 0.000 1.109 121 I CA 0.372 61.495 61.300 -0.295 0.000 1.412 121 I CB 1.005 38.830 38.000 -0.291 0.000 1.396 121 I HN 0.036 nan 8.210 nan 0.000 0.543 122 S N 6.575 122.001 115.700 -0.457 0.000 2.438 122 S HA 0.347 3.943 4.470 -1.457 0.000 0.293 122 S C -0.195 174.072 174.600 -0.556 0.000 1.141 122 S CA -0.486 57.466 58.200 -0.414 0.000 1.080 122 S CB 0.323 63.428 63.200 -0.160 0.000 0.978 122 S HN 0.403 nan 8.310 nan 0.000 0.479 123 H N 1.878 120.690 119.070 -0.431 0.000 2.466 123 H HA 0.561 4.243 4.556 -1.458 0.000 0.338 123 H C -0.024 175.194 175.328 -0.184 0.000 1.091 123 H CA -0.438 55.421 56.048 -0.315 0.000 1.207 123 H CB 1.642 31.151 29.762 -0.420 0.000 1.466 123 H HN 0.668 nan 8.280 nan 0.000 0.493 124 S N 1.650 117.366 115.700 0.026 0.000 2.627 124 S HA 0.534 4.130 4.470 -1.457 0.000 0.283 124 S C -0.689 173.917 174.600 0.010 0.000 1.127 124 S CA -0.839 57.357 58.200 -0.007 0.000 0.863 124 S CB 2.136 65.374 63.200 0.062 0.000 1.121 124 S HN 0.677 nan 8.310 nan 0.000 0.479 125 c N 2.072 120.662 118.600 -0.016 0.000 2.516 125 c HA 0.779 4.474 4.570 -1.457 0.000 0.338 125 c C -0.641 173.470 174.090 0.035 0.000 1.132 125 c CA 0.059 56.392 56.329 0.008 0.000 1.310 125 c CB 0.339 42.843 42.510 -0.010 0.000 1.898 125 c HN 0.983 nan 8.230 nan 0.000 0.452 126 T N 5.446 120.040 114.554 0.067 0.000 2.797 126 T HA 0.519 3.995 4.350 -1.457 0.000 0.279 126 T C -0.803 173.979 174.700 0.137 0.000 0.991 126 T CA -0.125 62.027 62.100 0.086 0.000 0.979 126 T CB 0.627 69.524 68.868 0.049 0.000 0.943 126 T HN 0.741 nan 8.240 nan 0.000 0.444 127 H N 2.911 121.983 119.070 0.002 0.000 2.637 127 H HA 0.326 4.008 4.556 -1.458 0.000 0.363 127 H C -2.534 172.846 175.328 0.088 0.000 1.131 127 H CA -2.265 53.801 56.048 0.030 0.000 1.183 127 H CB 2.472 32.244 29.762 0.017 0.000 1.637 127 H HN 0.312 nan 8.280 nan 0.000 0.531 128 P HA 0.085 nan 4.420 nan 0.000 0.279 128 P C -0.978 176.481 177.300 0.264 0.000 1.318 128 P CA 0.121 63.315 63.100 0.157 0.000 0.819 128 P CB -0.457 31.291 31.700 0.080 0.000 0.927 129 F N 3.713 123.729 119.950 0.109 0.000 2.553 129 F HA 0.303 3.956 4.527 -1.457 0.000 0.335 129 F C -0.099 175.785 175.800 0.140 0.000 1.148 129 F CA -1.231 56.843 58.000 0.122 0.000 0.963 129 F CB 1.127 40.182 39.000 0.092 0.000 1.217 129 F HN 0.275 nan 8.300 nan 0.000 0.441 130 H N 4.716 123.549 119.070 -0.395 0.000 3.160 130 H HA 0.173 3.854 4.556 -1.458 0.000 0.257 130 H C -1.128 173.910 175.328 -0.484 0.000 1.140 130 H CA 0.419 56.276 56.048 -0.319 0.000 1.492 130 H CB -0.125 29.500 29.762 -0.228 0.000 1.529 130 H HN 0.640 nan 8.280 nan 0.000 0.490 131 H N 4.124 122.833 119.070 -0.602 0.000 2.581 131 H HA 0.281 3.964 4.556 -1.456 0.000 0.308 131 H C -1.109 173.991 175.328 -0.379 0.000 1.040 131 H CA -0.679 55.151 56.048 -0.362 0.000 1.231 131 H CB 0.515 30.309 29.762 0.054 0.000 1.396 131 H HN 0.645 nan 8.280 nan 0.000 0.467 132 D N 7.055 127.027 120.400 -0.713 0.000 2.472 132 D HA 0.155 3.921 4.640 -1.457 0.000 0.248 132 D C -2.636 173.410 176.300 -0.423 0.000 1.271 132 D CA -1.338 52.350 54.000 -0.521 0.000 0.888 132 D CB 1.197 41.775 40.800 -0.370 0.000 1.337 132 D HN 0.431 nan 8.370 nan 0.000 0.526 133 P HA 0.217 nan 4.420 nan 0.000 0.265 133 P C -2.283 174.910 177.300 -0.180 0.000 1.193 133 P CA -0.785 62.154 63.100 -0.268 0.000 0.765 133 P CB -0.037 31.540 31.700 -0.205 0.000 0.823 134 P HA 0.047 nan 4.420 nan 0.000 0.272 134 P C -0.337 176.905 177.300 -0.097 0.000 1.230 134 P CA -0.288 62.758 63.100 -0.090 0.000 0.788 134 P CB 0.646 32.319 31.700 -0.045 0.000 0.949 135 V N 3.625 123.490 119.914 -0.081 0.000 2.470 135 V HA 0.084 3.330 4.120 -1.457 0.000 0.276 135 V C 0.090 176.188 176.094 0.008 0.000 1.040 135 V CA -0.450 61.812 62.300 -0.065 0.000 1.008 135 V CB -0.462 31.343 31.823 -0.029 0.000 0.990 135 V HN 0.245 nan 8.190 nan 0.000 0.477 136 I N 8.399 128.971 120.570 0.003 0.000 2.308 136 I HA 0.602 3.897 4.170 -1.457 0.000 0.293 136 I C 0.957 177.161 176.117 0.145 0.000 1.078 136 I CA 1.204 62.546 61.300 0.070 0.000 1.292 136 I CB -0.247 37.798 38.000 0.075 0.000 1.423 136 I HN 0.984 nan 8.210 nan 0.000 0.493 137 G N 7.584 116.447 108.800 0.105 0.000 2.475 137 G HA2 -0.211 2.874 3.960 -1.457 0.000 0.223 137 G HA3 -0.211 2.874 3.960 -1.457 0.000 0.223 137 G C 0.395 175.355 174.900 0.100 0.000 1.201 137 G CA -0.489 44.664 45.100 0.089 0.000 0.962 137 G HN 0.528 nan 8.290 nan 0.000 0.586 138 R N 0.713 121.250 120.500 0.062 0.000 2.572 138 R HA 0.347 3.812 4.340 -1.457 0.000 0.370 138 R C -0.192 176.112 176.300 0.006 0.000 1.005 138 R CA 0.064 56.143 56.100 -0.035 0.000 1.146 138 R CB 0.985 31.171 30.300 -0.192 0.000 1.390 138 R HN 0.491 nan 8.270 nan 0.000 0.553 139 E N 0.880 121.215 120.200 0.226 0.000 2.246 139 E HA 0.233 3.708 4.350 -1.457 0.000 0.266 139 E C -1.050 175.798 176.600 0.414 0.000 0.880 139 E CA -0.615 55.997 56.400 0.353 0.000 0.762 139 E CB 2.139 32.029 29.700 0.317 0.000 1.180 139 E HN -0.131 nan 8.360 nan 0.000 0.416 140 K N 3.714 124.337 120.400 0.372 0.000 2.142 140 K HA 0.179 3.625 4.320 -1.457 0.000 0.250 140 K C -0.623 175.881 176.600 -0.161 0.000 1.148 140 K CA -0.240 56.053 56.287 0.011 0.000 1.040 140 K CB -0.289 32.142 32.500 -0.116 0.000 1.569 140 K HN 0.295 nan 8.250 nan 0.000 0.361 141 F N -1.818 117.912 119.950 -0.366 0.000 2.403 141 F HA 0.373 4.024 4.527 -1.461 0.000 0.326 141 F C 0.880 176.410 175.800 -0.451 0.000 1.081 141 F CA -0.684 56.981 58.000 -0.558 0.000 1.041 141 F CB 0.674 39.378 39.000 -0.493 0.000 1.234 141 F HN 0.285 nan 8.300 nan 0.000 0.503 142 H N -0.423 118.652 119.070 0.009 0.000 2.476 142 H HA 0.211 3.890 4.556 -1.461 0.000 0.292 142 H C 0.266 175.625 175.328 0.053 0.000 1.019 142 H CA 0.813 56.847 56.048 -0.022 0.000 1.330 142 H CB 0.179 29.945 29.762 0.007 0.000 1.451 142 H HN 0.630 nan 8.280 nan 0.000 0.535 143 S N 1.459 117.325 115.700 0.277 0.000 2.482 143 S HA 0.377 3.973 4.470 -1.457 0.000 0.303 143 S C -0.305 174.476 174.600 0.301 0.000 1.091 143 S CA -1.267 57.070 58.200 0.228 0.000 1.057 143 S CB 2.037 65.324 63.200 0.145 0.000 1.031 143 S HN 0.405 nan 8.310 nan 0.000 0.485 144 R N 1.869 122.518 120.500 0.249 0.000 2.370 144 R HA 0.463 3.928 4.340 -1.457 0.000 0.309 144 R C -2.440 173.878 176.300 0.029 0.000 1.059 144 R CA -1.044 55.169 56.100 0.189 0.000 0.981 144 R CB -0.743 29.669 30.300 0.187 0.000 0.972 144 R HN 0.408 nan 8.270 nan 0.000 0.437 145 P HA 0.117 nan 4.420 nan 0.000 0.279 145 P C -0.237 177.045 177.300 -0.030 0.000 1.252 145 P CA -0.629 62.433 63.100 -0.064 0.000 0.811 145 P CB 1.151 32.775 31.700 -0.127 0.000 1.035 146 Q N -0.844 118.963 119.800 0.012 0.000 2.123 146 Q HA -0.088 3.378 4.340 -1.457 0.000 0.199 146 Q C 0.788 176.828 176.000 0.067 0.000 0.966 146 Q CA 1.145 56.970 55.803 0.036 0.000 0.845 146 Q CB 0.025 28.790 28.738 0.046 0.000 0.907 146 Q HN 0.562 nan 8.270 nan 0.000 0.439 147 H N -1.160 117.890 119.070 -0.034 0.000 2.572 147 H HA 0.569 4.251 4.556 -1.458 0.000 0.359 147 H C -0.694 174.598 175.328 -0.058 0.000 1.134 147 H CA 0.178 56.205 56.048 -0.035 0.000 1.187 147 H CB 1.719 31.468 29.762 -0.022 0.000 1.597 147 H HN 0.236 nan 8.280 nan 0.000 0.524 148 G N 3.167 111.491 108.800 -0.793 0.000 2.321 148 G HA2 0.056 3.141 3.960 -1.457 0.000 0.296 148 G HA3 0.056 3.141 3.960 -1.457 0.000 0.296 148 G C -1.552 173.101 174.900 -0.411 0.000 1.287 148 G CA -0.981 43.757 45.100 -0.604 0.000 0.846 148 G HN 0.582 nan 8.290 nan 0.000 0.508 149 K N 0.864 121.109 120.400 -0.258 0.000 2.379 149 K HA 0.231 3.676 4.320 -1.457 0.000 0.284 149 K C -0.144 176.389 176.600 -0.112 0.000 1.044 149 K CA 0.050 56.245 56.287 -0.153 0.000 0.974 149 K CB 0.336 32.768 32.500 -0.114 0.000 0.962 149 K HN 0.436 nan 8.250 nan 0.000 0.474 150 E N 4.692 124.846 120.200 -0.076 0.000 2.217 150 E HA 0.110 3.585 4.350 -1.457 0.000 0.279 150 E C -0.623 175.958 176.600 -0.032 0.000 1.068 150 E CA -0.067 56.304 56.400 -0.047 0.000 0.882 150 E CB 0.728 30.410 29.700 -0.030 0.000 1.039 150 E HN 0.395 nan 8.360 nan 0.000 0.418 151 L N 5.582 126.792 121.223 -0.022 0.000 2.362 151 L HA 0.430 3.895 4.340 -1.457 0.000 0.271 151 L C -2.231 174.637 176.870 -0.004 0.000 1.002 151 L CA -2.489 52.345 54.840 -0.010 0.000 0.818 151 L CB 2.005 44.066 42.059 0.003 0.000 1.298 151 L HN 0.338 nan 8.230 nan 0.000 0.420 152 P HA 0.123 nan 4.420 nan 0.000 0.276 152 P C -0.938 176.358 177.300 -0.006 0.000 1.253 152 P CA -0.332 62.763 63.100 -0.008 0.000 0.766 152 P CB 0.657 32.351 31.700 -0.010 0.000 0.845 153 c N 1.539 120.134 118.600 -0.009 0.000 2.994 153 c HA 0.871 4.567 4.570 -1.457 0.000 0.304 153 c C -0.008 174.062 174.090 -0.034 0.000 1.273 153 c CA -0.756 55.564 56.329 -0.014 0.000 1.537 153 c CB 1.540 44.050 42.510 0.001 0.000 2.001 153 c HN 0.601 nan 8.230 nan 0.000 0.471 154 S N 1.096 116.763 115.700 -0.056 0.000 2.537 154 S HA 0.849 4.445 4.470 -1.457 0.000 0.301 154 S C -0.573 173.940 174.600 -0.144 0.000 1.092 154 S CA -0.303 57.836 58.200 -0.103 0.000 1.048 154 S CB 1.656 64.780 63.200 -0.127 0.000 1.053 154 S HN 1.351 nan 8.310 nan 0.000 0.501 155 T N 0.655 115.095 114.554 -0.190 0.000 2.821 155 T HA 0.521 3.997 4.350 -1.457 0.000 0.306 155 T C -2.068 172.476 174.700 -0.260 0.000 1.313 155 T CA -0.561 61.419 62.100 -0.200 0.000 1.012 155 T CB 0.710 69.546 68.868 -0.053 0.000 1.298 155 T HN 0.547 nan 8.240 nan 0.000 0.502 156 Y N 2.419 122.732 120.300 0.023 0.000 2.425 156 Y HA 0.412 4.088 4.550 -1.458 0.000 0.347 156 Y C 0.834 176.767 175.900 0.055 0.000 0.976 156 Y CA -0.848 57.278 58.100 0.044 0.000 1.190 156 Y CB 0.406 38.887 38.460 0.036 0.000 1.136 156 Y HN 0.434 nan 8.280 nan 0.000 0.517 157 V N 1.775 121.807 119.914 0.196 0.000 2.617 157 V HA -0.039 3.207 4.120 -1.457 0.000 0.304 157 V C 1.007 177.257 176.094 0.261 0.000 1.040 157 V CA -0.609 61.788 62.300 0.163 0.000 1.149 157 V CB 0.954 32.840 31.823 0.105 0.000 0.914 157 V HN 0.781 nan 8.190 nan 0.000 0.487 158 Q N 2.422 122.330 119.800 0.180 0.000 2.439 158 Q HA -0.050 3.415 4.340 -1.457 0.000 0.211 158 Q C 1.350 177.538 176.000 0.314 0.000 0.978 158 Q CA 1.063 56.986 55.803 0.201 0.000 0.897 158 Q CB -0.291 28.496 28.738 0.083 0.000 0.956 158 Q HN 1.099 nan 8.270 nan 0.000 0.483 159 S N 0.071 115.904 115.700 0.221 0.000 2.546 159 S HA 0.042 3.637 4.470 -1.457 0.000 0.290 159 S C 1.054 175.687 174.600 0.056 0.000 1.290 159 S CA -0.073 58.198 58.200 0.119 0.000 1.069 159 S CB 1.092 64.326 63.200 0.057 0.000 0.846 159 S HN 0.098 nan 8.310 nan 0.000 0.495 160 T N 2.423 116.980 114.554 0.005 0.000 2.904 160 T HA 0.124 3.599 4.350 -1.457 0.000 0.267 160 T C 1.088 175.712 174.700 -0.126 0.000 1.059 160 T CA 0.890 62.935 62.100 -0.092 0.000 1.137 160 T CB -0.506 68.353 68.868 -0.015 0.000 0.879 160 T HN 1.015 nan 8.240 nan 0.000 0.467 161 A N 1.585 124.365 122.820 -0.067 0.000 2.566 161 A HA 0.514 3.960 4.320 -1.457 0.000 0.245 161 A C 0.517 178.047 177.584 -0.089 0.000 1.056 161 A CA -0.157 51.848 52.037 -0.052 0.000 0.757 161 A CB -0.274 18.705 19.000 -0.035 0.000 0.979 161 A HN 0.486 nan 8.150 nan 0.000 0.508 162 A N 3.214 125.997 122.820 -0.062 0.000 2.273 162 A HA 0.596 4.042 4.320 -1.457 0.000 0.320 162 A C 0.968 178.445 177.584 -0.178 0.000 1.358 162 A CA 0.187 52.174 52.037 -0.083 0.000 0.910 162 A CB 0.209 19.219 19.000 0.017 0.000 1.159 162 A HN 1.380 nan 8.150 nan 0.000 0.526 163 T N -1.748 112.618 114.554 -0.313 0.000 3.105 163 T HA 0.033 3.508 4.350 -1.457 0.000 0.257 163 T C 1.495 175.820 174.700 -0.626 0.000 0.949 163 T CA 1.048 62.848 62.100 -0.501 0.000 0.959 163 T CB -0.378 68.346 68.868 -0.239 0.000 1.205 163 T HN 0.637 nan 8.240 nan 0.000 0.496 164 T N 0.534 114.904 114.554 -0.307 0.000 3.031 164 T HA 0.289 3.765 4.350 -1.457 0.000 0.236 164 T C 0.761 175.456 174.700 -0.009 0.000 1.005 164 T CA -0.082 61.935 62.100 -0.138 0.000 1.230 164 T CB -0.518 68.309 68.868 -0.068 0.000 0.913 164 T HN 0.384 nan 8.240 nan 0.000 0.419 165 E N 2.207 122.407 120.200 0.001 0.000 2.404 165 E HA 0.350 3.826 4.350 -1.457 0.000 0.261 165 E C -0.106 176.567 176.600 0.122 0.000 1.074 165 E CA -0.061 56.362 56.400 0.039 0.000 0.917 165 E CB 0.461 30.147 29.700 -0.025 0.000 0.965 165 E HN 0.740 nan 8.360 nan 0.000 0.433 166 E N 1.372 121.625 120.200 0.087 0.000 2.433 166 E HA 0.613 4.088 4.350 -1.457 0.000 0.278 166 E C -0.893 175.738 176.600 0.053 0.000 0.976 166 E CA -0.855 55.586 56.400 0.069 0.000 0.793 166 E CB 1.301 31.013 29.700 0.020 0.000 1.311 166 E HN 0.464 nan 8.360 nan 0.000 0.460 167 I N -2.453 118.149 120.570 0.053 0.000 2.934 167 I HA 0.563 3.858 4.170 -1.457 0.000 0.306 167 I C -0.793 175.326 176.117 0.003 0.000 1.110 167 I CA -1.135 60.233 61.300 0.114 0.000 1.019 167 I CB 2.347 40.494 38.000 0.245 0.000 1.227 167 I HN 0.449 nan 8.210 nan 0.000 0.434 168 E N 3.163 123.340 120.200 -0.039 0.000 2.249 168 E HA 0.520 3.995 4.350 -1.457 0.000 0.280 168 E C -0.881 175.500 176.600 -0.366 0.000 1.016 168 E CA -0.767 55.496 56.400 -0.228 0.000 0.830 168 E CB 2.266 31.814 29.700 -0.254 0.000 1.081 168 E HN 0.565 nan 8.360 nan 0.000 0.395 169 V N 0.567 120.169 119.914 -0.519 0.000 2.823 169 V HA 0.669 3.914 4.120 -1.457 0.000 0.312 169 V C -0.478 175.167 176.094 -0.749 0.000 1.072 169 V CA -0.738 61.159 62.300 -0.671 0.000 0.937 169 V CB 1.619 33.021 31.823 -0.701 0.000 1.013 169 V HN 0.904 nan 8.190 nan 0.000 0.430 170 H N 1.809 120.601 119.070 -0.462 0.000 2.933 170 H HA 0.704 4.385 4.556 -1.457 0.000 0.310 170 H C -0.992 174.412 175.328 0.128 0.000 1.351 170 H CA -1.398 54.540 56.048 -0.184 0.000 1.137 170 H CB 1.871 31.554 29.762 -0.131 0.000 1.853 170 H HN 0.637 nan 8.280 nan 0.000 0.539 171 M N 2.116 121.937 119.600 0.369 0.000 2.239 171 M HA 0.180 3.785 4.480 -1.457 0.000 0.348 171 M C -2.413 173.959 176.300 0.121 0.000 1.239 171 M CA -1.560 53.901 55.300 0.269 0.000 1.114 171 M CB 0.423 33.133 32.600 0.183 0.000 1.641 171 M HN 0.442 nan 8.290 nan 0.000 0.453 172 P HA 0.281 nan 4.420 nan 0.000 0.274 172 P C -2.652 174.661 177.300 0.021 0.000 1.237 172 P CA -1.027 62.111 63.100 0.064 0.000 0.793 172 P CB -0.293 31.456 31.700 0.081 0.000 0.977 173 P HA 0.094 nan 4.420 nan 0.000 0.275 173 P C -0.727 176.581 177.300 0.014 0.000 1.266 173 P CA -0.114 62.984 63.100 -0.003 0.000 0.793 173 P CB 0.430 32.126 31.700 -0.007 0.000 1.074 174 D N 0.427 120.837 120.400 0.016 0.000 2.401 174 D HA 0.077 3.842 4.640 -1.457 0.000 0.254 174 D C 0.077 176.392 176.300 0.025 0.000 1.192 174 D CA 0.658 54.665 54.000 0.013 0.000 0.885 174 D CB -0.316 40.499 40.800 0.024 0.000 1.147 174 D HN 0.176 nan 8.370 nan 0.000 0.478 175 T N 4.917 119.480 114.554 0.015 0.000 2.738 175 T HA 0.236 3.712 4.350 -1.457 0.000 0.294 175 T C -2.091 172.611 174.700 0.003 0.000 0.914 175 T CA -1.288 60.822 62.100 0.016 0.000 1.052 175 T CB 0.736 69.619 68.868 0.025 0.000 0.897 175 T HN 0.196 nan 8.240 nan 0.000 0.522 176 P HA 0.295 nan 4.420 nan 0.000 0.271 176 P C -0.748 176.519 177.300 -0.056 0.000 1.216 176 P CA -0.121 62.940 63.100 -0.065 0.000 0.771 176 P CB 0.687 32.377 31.700 -0.017 0.000 0.864 177 D N 2.128 122.479 120.400 -0.081 0.000 2.616 177 D HA 0.157 3.923 4.640 -1.457 0.000 0.238 177 D C 0.898 177.166 176.300 -0.055 0.000 1.354 177 D CA -0.506 53.481 54.000 -0.023 0.000 0.970 177 D CB 1.084 41.902 40.800 0.030 0.000 1.369 177 D HN 0.081 nan 8.370 nan 0.000 0.585 178 R N 0.845 121.323 120.500 -0.036 0.000 2.189 178 R HA -0.033 3.433 4.340 -1.457 0.000 0.218 178 R C 1.665 177.952 176.300 -0.022 0.000 1.074 178 R CA 1.440 57.519 56.100 -0.034 0.000 0.991 178 R CB -0.081 30.212 30.300 -0.012 0.000 0.883 178 R HN 0.512 nan 8.270 nan 0.000 0.457 179 T N -0.967 113.581 114.554 -0.009 0.000 3.007 179 T HA -0.015 3.460 4.350 -1.457 0.000 0.270 179 T C 1.880 176.559 174.700 -0.035 0.000 1.107 179 T CA 0.622 62.712 62.100 -0.015 0.000 1.118 179 T CB -0.161 68.704 68.868 -0.006 0.000 0.889 179 T HN 0.130 nan 8.240 nan 0.000 0.506 180 L N -0.067 121.130 121.223 -0.043 0.000 2.201 180 L HA 0.188 3.653 4.340 -1.457 0.000 0.212 180 L C 1.319 178.156 176.870 -0.055 0.000 1.105 180 L CA 0.719 55.526 54.840 -0.054 0.000 0.775 180 L CB -0.485 41.539 42.059 -0.058 0.000 0.913 180 L HN 0.371 nan 8.230 nan 0.000 0.440 181 M N -0.420 119.152 119.600 -0.046 0.000 2.300 181 M HA 0.397 4.002 4.480 -1.457 0.000 0.348 181 M C -0.262 176.019 176.300 -0.031 0.000 1.151 181 M CA -0.202 55.073 55.300 -0.041 0.000 1.046 181 M CB 1.717 34.299 32.600 -0.030 0.000 1.647 181 M HN -0.044 nan 8.290 nan 0.000 0.451 182 S N 1.526 117.207 115.700 -0.031 0.000 2.546 182 S HA 0.515 4.111 4.470 -1.457 0.000 0.274 182 S C -1.157 173.431 174.600 -0.020 0.000 1.121 182 S CA -0.980 57.206 58.200 -0.024 0.000 0.887 182 S CB 2.247 65.431 63.200 -0.026 0.000 1.094 182 S HN 0.677 nan 8.310 nan 0.000 0.474 183 Q N 1.123 120.915 119.800 -0.013 0.000 2.322 183 Q HA 0.339 3.804 4.340 -1.457 0.000 0.256 183 Q C -0.885 175.108 176.000 -0.012 0.000 0.960 183 Q CA 0.278 56.075 55.803 -0.010 0.000 0.934 183 Q CB 0.803 29.538 28.738 -0.005 0.000 1.200 183 Q HN 0.704 nan 8.270 nan 0.000 0.435 184 Q N 2.688 122.481 119.800 -0.013 0.000 2.644 184 Q HA 0.207 3.672 4.340 -1.457 0.000 0.245 184 Q C -0.670 175.324 176.000 -0.010 0.000 1.064 184 Q CA -0.428 55.367 55.803 -0.013 0.000 0.860 184 Q CB 0.828 29.556 28.738 -0.018 0.000 1.145 184 Q HN 0.909 nan 8.270 nan 0.000 0.515 185 S N 0.099 115.795 115.700 -0.007 0.000 4.120 185 S HA -0.164 3.431 4.470 -1.457 0.000 0.435 185 S C 0.602 175.199 174.600 -0.004 0.000 0.694 185 S CA 0.422 58.619 58.200 -0.005 0.000 1.628 185 S CB -0.467 62.730 63.200 -0.004 0.000 1.391 185 S HN 0.659 nan 8.310 nan 0.000 0.490 186 G N 3.177 111.975 108.800 -0.003 0.000 4.928 186 G HA2 0.434 3.519 3.960 -1.457 0.000 0.321 186 G HA3 0.434 3.519 3.960 -1.457 0.000 0.321 186 G C -0.336 174.563 174.900 -0.002 0.000 1.455 186 G CA -0.756 44.343 45.100 -0.002 0.000 1.081 186 G HN 0.608 nan 8.290 nan 0.000 0.569 187 N N -0.441 118.256 118.700 -0.005 0.000 2.545 187 N HA 0.577 4.443 4.740 -1.457 0.000 0.289 187 N C -0.880 174.623 175.510 -0.011 0.000 1.279 187 N CA -0.570 52.475 53.050 -0.007 0.000 0.824 187 N CB 2.336 40.816 38.487 -0.011 0.000 1.395 187 N HN -0.090 nan 8.380 nan 0.000 0.526 188 V N 0.802 120.707 119.914 -0.015 0.000 2.384 188 V HA 0.321 3.566 4.120 -1.457 0.000 0.287 188 V C 0.205 176.272 176.094 -0.044 0.000 1.020 188 V CA -0.653 61.633 62.300 -0.023 0.000 0.850 188 V CB 1.376 33.191 31.823 -0.012 0.000 0.987 188 V HN 0.435 nan 8.190 nan 0.000 0.436 189 K N 5.087 125.458 120.400 -0.049 0.000 2.206 189 K HA 0.608 4.053 4.320 -1.457 0.000 0.264 189 K C -1.127 175.423 176.600 -0.083 0.000 0.967 189 K CA -0.633 55.614 56.287 -0.066 0.000 0.844 189 K CB 1.471 33.940 32.500 -0.051 0.000 1.099 189 K HN 0.601 nan 8.250 nan 0.000 0.441 190 I N 3.705 124.202 120.570 -0.121 0.000 2.306 190 I HA 0.115 3.410 4.170 -1.457 0.000 0.288 190 I C -0.143 175.909 176.117 -0.108 0.000 1.036 190 I CA -0.486 60.733 61.300 -0.135 0.000 1.221 190 I CB 1.602 39.463 38.000 -0.233 0.000 1.385 190 I HN 0.410 nan 8.210 nan 0.000 0.472 191 T N 5.685 120.191 114.554 -0.081 0.000 2.794 191 T HA 0.118 3.594 4.350 -1.457 0.000 0.304 191 T C 1.305 175.966 174.700 -0.066 0.000 0.973 191 T CA -0.389 61.670 62.100 -0.068 0.000 0.972 191 T CB 1.605 70.439 68.868 -0.057 0.000 0.952 191 T HN 0.322 nan 8.240 nan 0.000 0.509 192 V N 3.053 122.929 119.914 -0.064 0.000 2.295 192 V HA -0.163 3.083 4.120 -1.457 0.000 0.246 192 V C 1.083 177.147 176.094 -0.050 0.000 1.049 192 V CA 1.369 63.636 62.300 -0.054 0.000 1.024 192 V CB -0.735 31.060 31.823 -0.047 0.000 0.648 192 V HN 1.024 nan 8.190 nan 0.000 0.447 193 N N -0.190 118.480 118.700 -0.049 0.000 2.725 193 N HA -0.187 3.679 4.740 -1.457 0.000 0.251 193 N C 0.753 176.237 175.510 -0.043 0.000 1.031 193 N CA 1.337 54.358 53.050 -0.048 0.000 0.720 193 N CB -1.561 36.890 38.487 -0.059 0.000 0.930 193 N HN 0.887 nan 8.380 nan 0.000 0.543 194 G N -0.987 107.791 108.800 -0.036 0.000 2.198 194 G HA2 -0.335 2.750 3.960 -1.457 0.000 0.260 194 G HA3 -0.335 2.750 3.960 -1.457 0.000 0.260 194 G C -0.123 174.759 174.900 -0.030 0.000 1.025 194 G CA 0.811 45.893 45.100 -0.030 0.000 0.769 194 G HN 0.615 nan 8.290 nan 0.000 0.507 195 Q N -0.669 119.111 119.800 -0.033 0.000 2.387 195 Q HA 0.587 4.052 4.340 -1.457 0.000 0.273 195 Q C -0.418 175.565 176.000 -0.030 0.000 1.089 195 Q CA -0.673 55.109 55.803 -0.035 0.000 0.824 195 Q CB 1.717 30.431 28.738 -0.040 0.000 1.367 195 Q HN 0.168 nan 8.270 nan 0.000 0.443 196 T N 1.415 115.947 114.554 -0.036 0.000 2.723 196 T HA 0.305 3.780 4.350 -1.457 0.000 0.297 196 T C -0.430 174.256 174.700 -0.023 0.000 0.925 196 T CA -0.317 61.765 62.100 -0.029 0.000 1.030 196 T CB 0.185 69.023 68.868 -0.049 0.000 0.905 196 T HN 0.192 nan 8.240 nan 0.000 0.502 197 V N 4.701 124.623 119.914 0.013 0.000 2.417 197 V HA 0.457 3.703 4.120 -1.457 0.000 0.291 197 V C 0.359 176.520 176.094 0.111 0.000 1.024 197 V CA -0.978 61.346 62.300 0.039 0.000 0.861 197 V CB 1.665 33.502 31.823 0.023 0.000 0.985 197 V HN 0.699 nan 8.190 nan 0.000 0.436 198 R N 4.034 124.590 120.500 0.093 0.000 2.229 198 R HA 0.504 3.970 4.340 -1.457 0.000 0.332 198 R C -1.269 175.130 176.300 0.164 0.000 0.989 198 R CA -0.417 55.743 56.100 0.100 0.000 0.842 198 R CB 0.851 31.179 30.300 0.048 0.000 1.119 198 R HN 0.787 nan 8.270 nan 0.000 0.456 199 Y N 1.053 121.373 120.300 0.032 0.000 2.598 199 Y HA 0.660 4.335 4.550 -1.457 0.000 0.340 199 Y C -1.296 174.641 175.900 0.061 0.000 1.038 199 Y CA -1.363 56.764 58.100 0.045 0.000 1.100 199 Y CB 1.533 40.003 38.460 0.016 0.000 1.281 199 Y HN 0.385 nan 8.280 nan 0.000 0.488 200 K N 2.004 122.489 120.400 0.141 0.000 2.550 200 K HA 0.693 4.139 4.320 -1.457 0.000 0.252 200 K C -2.326 174.361 176.600 0.145 0.000 0.943 200 K CA -0.343 55.973 56.287 0.049 0.000 0.806 200 K CB 1.618 34.130 32.500 0.019 0.000 1.289 200 K HN 0.986 nan 8.250 nan 0.000 0.435 201 c N 2.359 121.029 118.600 0.118 0.000 2.563 201 c HA 0.373 4.068 4.570 -1.457 0.000 0.314 201 c C 0.448 174.576 174.090 0.064 0.000 1.199 201 c CA -0.866 55.530 56.329 0.111 0.000 1.564 201 c CB 1.329 43.923 42.510 0.141 0.000 2.173 201 c HN 0.875 nan 8.230 nan 0.000 0.485 202 N N 0.758 119.489 118.700 0.052 0.000 2.410 202 N HA 0.219 4.084 4.740 -1.457 0.000 0.231 202 N C -0.794 174.735 175.510 0.031 0.000 1.172 202 N CA 0.180 53.250 53.050 0.033 0.000 0.849 202 N CB -0.198 38.306 38.487 0.028 0.000 1.116 202 N HN 0.653 nan 8.380 nan 0.000 0.485 203 c N -2.341 116.282 118.600 0.038 0.000 2.614 203 c HA 0.552 4.248 4.570 -1.457 0.000 0.320 203 c C 1.978 176.088 174.090 0.033 0.000 1.200 203 c CA -1.077 55.272 56.329 0.034 0.000 1.700 203 c CB 1.291 43.823 42.510 0.037 0.000 2.275 203 c HN 0.410 nan 8.230 nan 0.000 0.492 204 G N 1.034 109.849 108.800 0.025 0.000 2.509 204 G HA2 0.119 3.204 3.960 -1.457 0.000 0.218 204 G HA3 0.119 3.204 3.960 -1.457 0.000 0.218 204 G C 1.360 176.276 174.900 0.027 0.000 1.124 204 G CA 1.099 46.213 45.100 0.022 0.000 0.776 204 G HN 0.990 nan 8.290 nan 0.000 0.547 205 G N 0.343 109.163 108.800 0.032 0.000 2.637 205 G HA2 0.060 3.146 3.960 -1.457 0.000 0.215 205 G HA3 0.060 3.146 3.960 -1.457 0.000 0.215 205 G C 0.800 175.731 174.900 0.052 0.000 1.289 205 G CA 0.879 46.000 45.100 0.035 0.000 0.816 205 G HN 0.390 nan 8.290 nan 0.000 0.580 206 S N 0.495 116.243 115.700 0.080 0.000 2.525 206 S HA 0.397 3.992 4.470 -1.457 0.000 0.290 206 S C 0.497 175.170 174.600 0.122 0.000 1.152 206 S CA -0.825 57.455 58.200 0.133 0.000 1.072 206 S CB 1.587 64.920 63.200 0.222 0.000 1.027 206 S HN 0.366 nan 8.310 nan 0.000 0.500 207 N N 2.155 120.903 118.700 0.080 0.000 1.926 207 N HA 0.136 4.001 4.740 -1.457 0.000 0.224 207 N C -0.004 175.455 175.510 -0.085 0.000 1.082 207 N CA 0.149 53.201 53.050 0.004 0.000 1.048 207 N CB 0.034 38.510 38.487 -0.018 0.000 1.362 207 N HN 0.701 nan 8.380 nan 0.000 0.515 208 E N -0.397 119.677 120.200 -0.211 0.000 2.321 208 E HA 0.507 3.982 4.350 -1.457 0.000 0.281 208 E C -1.269 175.083 176.600 -0.414 0.000 0.910 208 E CA -0.550 55.620 56.400 -0.383 0.000 0.770 208 E CB 1.547 31.130 29.700 -0.194 0.000 1.225 208 E HN 0.575 nan 8.360 nan 0.000 0.417 209 G N 2.249 110.658 108.800 -0.653 0.000 2.494 209 G HA2 0.410 3.496 3.960 -1.457 0.000 0.308 209 G HA3 0.410 3.496 3.960 -1.457 0.000 0.308 209 G C -2.082 172.677 174.900 -0.235 0.000 1.263 209 G CA -0.723 44.169 45.100 -0.347 0.000 0.840 209 G HN 0.405 nan 8.290 nan 0.000 0.479 210 L N 0.397 121.600 121.223 -0.034 0.000 2.341 210 L HA 0.841 4.306 4.340 -1.457 0.000 0.278 210 L C -0.110 176.841 176.870 0.135 0.000 1.005 210 L CA -0.280 54.597 54.840 0.062 0.000 0.818 210 L CB 2.258 44.337 42.059 0.035 0.000 1.259 210 L HN 0.750 nan 8.230 nan 0.000 0.418 211 T N 0.930 115.582 114.554 0.164 0.000 2.912 211 T HA 0.469 3.944 4.350 -1.457 0.000 0.299 211 T C 0.395 175.126 174.700 0.052 0.000 1.052 211 T CA 0.219 62.392 62.100 0.121 0.000 0.996 211 T CB 1.282 70.238 68.868 0.148 0.000 1.070 211 T HN 0.745 nan 8.240 nan 0.000 0.465 212 T N 0.146 114.716 114.554 0.028 0.000 3.044 212 T HA 0.351 3.826 4.350 -1.457 0.000 0.260 212 T C 0.589 175.285 174.700 -0.007 0.000 1.019 212 T CA -0.199 61.905 62.100 0.006 0.000 0.921 212 T CB 0.282 69.154 68.868 0.006 0.000 1.053 212 T HN 0.485 nan 8.240 nan 0.000 0.533 213 T N 2.003 116.551 114.554 -0.010 0.000 2.907 213 T HA 0.381 3.857 4.350 -1.457 0.000 0.292 213 T C -1.243 173.426 174.700 -0.050 0.000 1.043 213 T CA -0.673 61.413 62.100 -0.024 0.000 1.003 213 T CB 1.517 70.377 68.868 -0.013 0.000 1.084 213 T HN 0.149 nan 8.240 nan 0.000 0.483 214 D N 2.654 123.021 120.400 -0.056 0.000 2.417 214 D HA 0.222 3.988 4.640 -1.457 0.000 0.250 214 D C -0.092 176.150 176.300 -0.097 0.000 1.166 214 D CA 0.408 54.361 54.000 -0.078 0.000 0.881 214 D CB 0.987 41.751 40.800 -0.060 0.000 1.164 214 D HN 0.171 nan 8.370 nan 0.000 0.467 215 K N 0.507 120.816 120.400 -0.153 0.000 2.267 215 K HA 0.583 4.029 4.320 -1.457 0.000 0.246 215 K C -1.213 175.295 176.600 -0.153 0.000 0.954 215 K CA -0.868 55.309 56.287 -0.184 0.000 0.824 215 K CB 2.387 34.669 32.500 -0.365 0.000 1.167 215 K HN 0.130 nan 8.250 nan 0.000 0.431 216 V N 4.820 124.668 119.914 -0.110 0.000 2.525 216 V HA 0.492 3.738 4.120 -1.457 0.000 0.299 216 V C -1.462 174.600 176.094 -0.052 0.000 1.034 216 V CA -0.774 61.481 62.300 -0.074 0.000 0.863 216 V CB 1.357 33.151 31.823 -0.048 0.000 0.999 216 V HN 0.579 nan 8.190 nan 0.000 0.423 217 I N 5.493 126.039 120.570 -0.041 0.000 2.307 217 I HA 0.407 3.703 4.170 -1.457 0.000 0.287 217 I C 0.247 176.362 176.117 -0.002 0.000 1.054 217 I CA -0.369 60.926 61.300 -0.008 0.000 1.218 217 I CB 0.206 38.212 38.000 0.009 0.000 1.398 217 I HN 0.592 nan 8.210 nan 0.000 0.475 218 N N 4.915 123.617 118.700 0.002 0.000 2.483 218 N HA 0.009 3.874 4.740 -1.457 0.000 0.264 218 N C 0.428 175.942 175.510 0.007 0.000 1.197 218 N CA 0.239 53.290 53.050 0.003 0.000 0.927 218 N CB 0.010 38.499 38.487 0.003 0.000 1.065 218 N HN 0.558 nan 8.380 nan 0.000 0.461 219 N N 1.014 119.717 118.700 0.005 0.000 2.641 219 N HA -0.207 3.658 4.740 -1.457 0.000 0.267 219 N C -1.879 173.637 175.510 0.011 0.000 1.087 219 N CA 0.374 53.428 53.050 0.007 0.000 0.731 219 N CB -0.888 37.603 38.487 0.007 0.000 0.886 219 N HN 0.561 nan 8.380 nan 0.000 0.547 220 c N 1.550 120.156 118.600 0.010 0.000 3.086 220 c HA 0.733 4.429 4.570 -1.457 0.000 0.311 220 c C -0.612 173.486 174.090 0.013 0.000 1.260 220 c CA -0.961 55.377 56.329 0.015 0.000 1.426 220 c CB 1.635 44.157 42.510 0.020 0.000 1.826 220 c HN 0.655 nan 8.230 nan 0.000 0.474 221 K N 1.934 122.344 120.400 0.017 0.000 2.164 221 K HA 0.507 3.952 4.320 -1.457 0.000 0.258 221 K C 0.465 177.077 176.600 0.020 0.000 0.951 221 K CA -0.379 55.917 56.287 0.016 0.000 0.844 221 K CB 1.682 34.192 32.500 0.016 0.000 1.099 221 K HN 0.481 nan 8.250 nan 0.000 0.435 222 V N 2.984 122.907 119.914 0.015 0.000 2.490 222 V HA -0.222 3.024 4.120 -1.457 0.000 0.250 222 V C 0.429 176.540 176.094 0.028 0.000 1.061 222 V CA 2.392 64.702 62.300 0.017 0.000 1.064 222 V CB -0.286 31.542 31.823 0.008 0.000 0.670 222 V HN 0.907 nan 8.190 nan 0.000 0.461 223 D N -1.006 119.411 120.400 0.028 0.000 2.269 223 D HA -0.129 3.636 4.640 -1.457 0.000 0.208 223 D C 1.980 178.306 176.300 0.043 0.000 0.963 223 D CA 0.689 54.709 54.000 0.035 0.000 0.864 223 D CB -0.027 40.789 40.800 0.027 0.000 0.936 223 D HN 0.522 nan 8.370 nan 0.000 0.505 224 Q N -0.487 119.338 119.800 0.041 0.000 2.365 224 Q HA 0.154 3.619 4.340 -1.457 0.000 0.203 224 Q C -0.547 175.492 176.000 0.064 0.000 0.929 224 Q CA 0.033 55.863 55.803 0.045 0.000 0.948 224 Q CB 0.483 29.242 28.738 0.035 0.000 1.043 224 Q HN 0.274 nan 8.270 nan 0.000 0.505 225 c N -0.145 118.501 118.600 0.077 0.000 2.802 225 c HA 0.491 4.187 4.570 -1.457 0.000 0.307 225 c C -0.513 173.666 174.090 0.149 0.000 1.222 225 c CA -0.857 55.536 56.329 0.108 0.000 1.580 225 c CB 1.815 44.375 42.510 0.083 0.000 2.119 225 c HN 0.380 nan 8.230 nan 0.000 0.479 226 H N 0.765 119.873 119.070 0.063 0.000 2.759 226 H HA 0.700 4.381 4.556 -1.457 0.000 0.354 226 H C -1.182 174.195 175.328 0.080 0.000 1.074 226 H CA 0.038 56.119 56.048 0.054 0.000 1.226 226 H CB 1.860 31.645 29.762 0.038 0.000 1.648 226 H HN 0.905 nan 8.280 nan 0.000 0.529 227 A N 3.180 125.789 122.820 -0.351 0.000 2.449 227 A HA 0.808 4.253 4.320 -1.457 0.000 0.302 227 A C -1.405 176.025 177.584 -0.257 0.000 1.048 227 A CA -0.060 51.879 52.037 -0.163 0.000 0.708 227 A CB 1.581 20.542 19.000 -0.066 0.000 1.274 227 A HN 0.791 nan 8.150 nan 0.000 0.410 228 A N 1.030 123.798 122.820 -0.086 0.000 2.515 228 A HA 0.691 4.136 4.320 -1.457 0.000 0.298 228 A C -0.998 176.577 177.584 -0.015 0.000 1.059 228 A CA -0.467 51.540 52.037 -0.050 0.000 0.698 228 A CB 1.350 20.358 19.000 0.015 0.000 1.289 228 A HN 1.310 nan 8.150 nan 0.000 0.404 229 V N 2.118 122.022 119.914 -0.015 0.000 2.432 229 V HA 0.373 3.619 4.120 -1.457 0.000 0.271 229 V C 0.477 176.546 176.094 -0.041 0.000 1.046 229 V CA -0.080 62.207 62.300 -0.021 0.000 0.945 229 V CB 1.116 32.935 31.823 -0.007 0.000 0.992 229 V HN 0.908 nan 8.190 nan 0.000 0.471 230 T N 4.550 119.055 114.554 -0.083 0.000 2.856 230 T HA 0.293 3.769 4.350 -1.457 0.000 0.292 230 T C 0.032 174.606 174.700 -0.209 0.000 0.980 230 T CA -0.259 61.731 62.100 -0.182 0.000 1.091 230 T CB 0.517 69.232 68.868 -0.255 0.000 0.936 230 T HN 0.649 nan 8.240 nan 0.000 0.503 231 N N 0.887 119.453 118.700 -0.222 0.000 2.549 231 N HA 0.241 4.106 4.740 -1.457 0.000 0.281 231 N C -0.473 175.021 175.510 -0.027 0.000 1.084 231 N CA -0.497 52.486 53.050 -0.111 0.000 0.862 231 N CB 0.640 39.120 38.487 -0.011 0.000 1.333 231 N HN 0.699 nan 8.380 nan 0.000 0.523 232 H N 1.092 120.165 119.070 0.004 0.000 2.672 232 H HA 0.264 3.945 4.556 -1.457 0.000 0.277 232 H C 0.576 175.883 175.328 -0.035 0.000 1.074 232 H CA -0.010 56.035 56.048 -0.005 0.000 1.173 232 H CB 1.208 30.965 29.762 -0.008 0.000 1.558 232 H HN 0.341 nan 8.280 nan 0.000 0.539 233 K N 0.298 120.738 120.400 0.065 0.000 2.352 233 K HA 0.104 3.549 4.320 -1.457 0.000 0.194 233 K C 0.278 176.858 176.600 -0.033 0.000 1.038 233 K CA 0.453 56.737 56.287 -0.004 0.000 1.023 233 K CB 0.692 33.189 32.500 -0.005 0.000 0.840 233 K HN 0.019 nan 8.250 nan 0.000 0.519 234 K N -0.180 120.232 120.400 0.020 0.000 2.340 234 K HA 0.258 3.703 4.320 -1.457 0.000 0.244 234 K C -1.028 175.672 176.600 0.168 0.000 0.973 234 K CA -0.655 55.666 56.287 0.057 0.000 0.828 234 K CB 1.535 34.090 32.500 0.092 0.000 1.226 234 K HN -0.160 nan 8.250 nan 0.000 0.437 235 W N 1.319 122.657 121.300 0.063 0.000 2.578 235 W HA 0.427 4.213 4.660 -1.457 0.000 0.346 235 W C -0.120 176.444 176.519 0.075 0.000 1.075 235 W CA -0.481 56.903 57.345 0.066 0.000 1.233 235 W CB 1.514 31.003 29.460 0.049 0.000 1.358 235 W HN 0.479 nan 8.180 nan 0.000 0.574 236 Q N 1.895 121.843 119.800 0.246 0.000 2.345 236 Q HA 0.184 3.650 4.340 -1.457 0.000 0.275 236 Q C -1.188 174.723 176.000 -0.149 0.000 1.063 236 Q CA -0.937 54.897 55.803 0.052 0.000 0.819 236 Q CB 2.424 31.150 28.738 -0.020 0.000 1.356 236 Q HN 0.365 nan 8.270 nan 0.000 0.418 237 Y N 2.901 122.999 120.300 -0.337 0.000 2.712 237 Y HA -0.024 3.652 4.550 -1.457 0.000 0.333 237 Y C 0.190 175.765 175.900 -0.541 0.000 1.225 237 Y CA 0.457 58.315 58.100 -0.403 0.000 1.499 237 Y CB 0.518 38.774 38.460 -0.340 0.000 1.288 237 Y HN 0.649 nan 8.280 nan 0.000 0.575 238 N N 4.538 122.441 118.700 -1.327 0.000 2.670 238 N HA -0.067 3.799 4.740 -1.457 0.000 0.296 238 N C -0.997 173.795 175.510 -1.198 0.000 1.216 238 N CA 0.324 52.592 53.050 -1.304 0.000 1.123 238 N CB -0.478 37.431 38.487 -0.963 0.000 1.459 238 N HN 0.552 nan 8.380 nan 0.000 0.509 239 S N 2.628 117.867 115.700 -0.768 0.000 2.513 239 S HA 0.350 3.945 4.470 -1.457 0.000 0.276 239 S C -1.327 173.217 174.600 -0.094 0.000 1.254 239 S CA -1.393 56.628 58.200 -0.298 0.000 1.053 239 S CB 0.948 64.156 63.200 0.014 0.000 0.958 239 S HN 0.397 nan 8.310 nan 0.000 0.491 240 P HA 0.059 nan 4.420 nan 0.000 0.237 240 P C 0.682 178.033 177.300 0.084 0.000 1.178 240 P CA 0.554 63.674 63.100 0.035 0.000 0.766 240 P CB 0.023 31.755 31.700 0.053 0.000 0.876 241 L N -1.263 120.043 121.223 0.138 0.000 2.592 241 L HA 0.169 3.634 4.340 -1.457 0.000 0.227 241 L C 0.514 177.495 176.870 0.185 0.000 1.127 241 L CA 0.021 54.978 54.840 0.196 0.000 0.884 241 L CB 0.178 42.399 42.059 0.270 0.000 1.065 241 L HN -0.269 nan 8.230 nan 0.000 0.457 242 V N 0.196 120.185 119.914 0.125 0.000 2.656 242 V HA 0.416 3.661 4.120 -1.457 0.000 0.307 242 V C -2.124 174.003 176.094 0.055 0.000 1.051 242 V CA -1.546 60.814 62.300 0.100 0.000 0.893 242 V CB 2.052 33.910 31.823 0.057 0.000 0.999 242 V HN -0.040 nan 8.190 nan 0.000 0.426 243 P HA 0.258 nan 4.420 nan 0.000 0.272 243 P C -0.511 176.776 177.300 -0.022 0.000 1.223 243 P CA -0.533 62.575 63.100 0.014 0.000 0.784 243 P CB 1.002 32.712 31.700 0.016 0.000 0.923 244 R N 1.941 122.414 120.500 -0.045 0.000 2.594 244 R HA 0.088 3.553 4.340 -1.457 0.000 0.272 244 R C 0.733 176.953 176.300 -0.134 0.000 1.074 244 R CA -0.458 55.566 56.100 -0.126 0.000 1.105 244 R CB 0.200 30.450 30.300 -0.083 0.000 1.008 244 R HN 0.501 nan 8.270 nan 0.000 0.472 245 N N 2.356 120.928 118.700 -0.213 0.000 2.429 245 N HA -0.069 3.797 4.740 -1.457 0.000 0.271 245 N C 0.572 176.042 175.510 -0.068 0.000 1.272 245 N CA 0.350 53.333 53.050 -0.113 0.000 0.921 245 N CB 1.167 39.587 38.487 -0.112 0.000 1.128 245 N HN 0.678 nan 8.380 nan 0.000 0.481 246 A N 4.766 127.568 122.820 -0.031 0.000 1.948 246 A HA -0.178 3.268 4.320 -1.457 0.000 0.220 246 A C 1.903 179.476 177.584 -0.017 0.000 1.177 246 A CA 1.285 53.309 52.037 -0.022 0.000 0.636 246 A CB -0.109 18.884 19.000 -0.011 0.000 0.815 246 A HN 0.747 nan 8.150 nan 0.000 0.449 247 E N -0.343 119.856 120.200 -0.002 0.000 2.042 247 E HA -0.022 3.454 4.350 -1.457 0.000 0.189 247 E C 2.182 178.767 176.600 -0.025 0.000 0.974 247 E CA 0.989 57.388 56.400 -0.003 0.000 0.806 247 E CB -0.388 29.328 29.700 0.027 0.000 0.769 247 E HN 0.672 nan 8.360 nan 0.000 0.451 248 L N -0.317 120.881 121.223 -0.041 0.000 2.022 248 L HA 0.031 3.497 4.340 -1.457 0.000 0.204 248 L C 2.091 178.930 176.870 -0.051 0.000 1.076 248 L CA 1.092 55.897 54.840 -0.059 0.000 0.749 248 L CB -0.925 41.083 42.059 -0.085 0.000 0.903 248 L HN 0.302 nan 8.230 nan 0.000 0.439 249 G N 0.329 109.088 108.800 -0.069 0.000 3.879 249 G HA2 -0.451 2.634 3.960 -1.457 0.000 0.318 249 G HA3 -0.451 2.634 3.960 -1.457 0.000 0.318 249 G C 0.622 175.495 174.900 -0.044 0.000 1.344 249 G CA 0.756 45.818 45.100 -0.063 0.000 1.024 249 G HN 0.372 nan 8.290 nan 0.000 0.681 250 D N 1.869 122.255 120.400 -0.023 0.000 2.350 250 D HA 0.117 3.882 4.640 -1.457 0.000 0.216 250 D C 1.466 177.769 176.300 0.004 0.000 0.968 250 D CA 0.315 54.311 54.000 -0.007 0.000 0.894 250 D CB 0.007 40.802 40.800 -0.009 0.000 0.909 250 D HN 0.356 nan 8.370 nan 0.000 0.520 251 R N 1.576 122.078 120.500 0.004 0.000 2.404 251 R HA 0.158 3.623 4.340 -1.457 0.000 0.315 251 R C 0.102 176.439 176.300 0.062 0.000 1.032 251 R CA 0.433 56.550 56.100 0.028 0.000 0.992 251 R CB 0.346 30.658 30.300 0.020 0.000 0.959 251 R HN 0.182 nan 8.270 nan 0.000 0.428 252 K N 0.440 120.871 120.400 0.051 0.000 2.536 252 K HA 0.655 4.101 4.320 -1.457 0.000 0.269 252 K C -0.751 175.814 176.600 -0.059 0.000 0.965 252 K CA -1.113 55.172 56.287 -0.004 0.000 0.860 252 K CB 1.980 34.448 32.500 -0.054 0.000 1.423 252 K HN 0.482 nan 8.250 nan 0.000 0.438 253 G N 0.567 109.183 108.800 -0.307 0.000 2.788 253 G HA2 0.691 3.776 3.960 -1.457 0.000 0.293 253 G HA3 0.691 3.776 3.960 -1.457 0.000 0.293 253 G C -1.652 172.941 174.900 -0.511 0.000 1.305 253 G CA -1.103 43.718 45.100 -0.465 0.000 1.005 253 G HN 0.747 nan 8.290 nan 0.000 0.496 254 K N -1.219 118.936 120.400 -0.408 0.000 2.498 254 K HA 0.690 4.135 4.320 -1.457 0.000 0.254 254 K C -1.183 175.273 176.600 -0.240 0.000 0.933 254 K CA -0.856 55.255 56.287 -0.294 0.000 0.806 254 K CB 2.336 34.720 32.500 -0.193 0.000 1.301 254 K HN 0.714 nan 8.250 nan 0.000 0.432 255 I N -2.010 118.449 120.570 -0.186 0.000 2.730 255 I HA 0.459 3.754 4.170 -1.457 0.000 0.298 255 I C -0.599 175.475 176.117 -0.072 0.000 1.089 255 I CA -1.084 60.154 61.300 -0.104 0.000 1.041 255 I CB 1.814 39.794 38.000 -0.032 0.000 1.235 255 I HN 0.543 nan 8.210 nan 0.000 0.423 256 H N 4.933 124.019 119.070 0.027 0.000 2.732 256 H HA 0.522 4.204 4.556 -1.457 0.000 0.351 256 H C -0.332 174.986 175.328 -0.016 0.000 1.090 256 H CA 0.090 56.141 56.048 0.004 0.000 1.431 256 H CB 1.498 31.270 29.762 0.016 0.000 1.447 256 H HN 0.698 nan 8.280 nan 0.000 0.582 257 I N 1.302 121.913 120.570 0.068 0.000 2.603 257 I HA 0.523 3.818 4.170 -1.457 0.000 0.300 257 I C -2.618 173.363 176.117 -0.227 0.000 1.017 257 I CA -2.412 58.828 61.300 -0.100 0.000 1.098 257 I CB 2.268 40.108 38.000 -0.267 0.000 1.279 257 I HN 0.275 nan 8.210 nan 0.000 0.437 258 P HA 0.321 nan 4.420 nan 0.000 0.279 258 P C -0.745 176.241 177.300 -0.524 0.000 1.282 258 P CA -0.066 62.703 63.100 -0.552 0.000 0.788 258 P CB 0.199 31.347 31.700 -0.921 0.000 1.139 259 F N -4.469 115.449 119.950 -0.053 0.000 2.807 259 F HA -0.140 3.513 4.527 -1.457 0.000 0.297 259 F C -2.163 173.660 175.800 0.040 0.000 1.024 259 F CA -0.506 57.491 58.000 -0.005 0.000 1.008 259 F CB -3.164 35.831 39.000 -0.007 0.000 1.142 259 F HN 0.207 nan 8.300 nan 0.000 0.829 260 P HA 0.343 nan 4.420 nan 0.000 0.276 260 P C 0.023 177.431 177.300 0.179 0.000 1.244 260 P CA -0.623 62.557 63.100 0.133 0.000 0.801 260 P CB 1.086 32.805 31.700 0.032 0.000 1.006 261 L N 1.435 122.736 121.223 0.130 0.000 2.410 261 L HA 0.483 3.949 4.340 -1.457 0.000 0.273 261 L C -0.203 176.631 176.870 -0.061 0.000 1.152 261 L CA 0.385 55.174 54.840 -0.086 0.000 0.855 261 L CB -0.562 41.408 42.059 -0.148 0.000 1.129 261 L HN 0.481 nan 8.230 nan 0.000 0.463 262 A N 4.324 127.091 122.820 -0.087 0.000 2.475 262 A HA 0.551 3.997 4.320 -1.457 0.000 0.301 262 A C -1.106 176.443 177.584 -0.059 0.000 1.059 262 A CA -0.925 51.083 52.037 -0.049 0.000 0.710 262 A CB 0.997 19.985 19.000 -0.019 0.000 1.288 262 A HN 0.740 nan 8.150 nan 0.000 0.408 263 N N 1.386 120.062 118.700 -0.039 0.000 2.420 263 N HA 0.363 4.229 4.740 -1.457 0.000 0.262 263 N C -0.004 175.492 175.510 -0.024 0.000 1.144 263 N CA 0.192 53.222 53.050 -0.033 0.000 0.952 263 N CB 1.075 39.548 38.487 -0.024 0.000 1.081 263 N HN 0.858 nan 8.380 nan 0.000 0.480 264 V N -0.702 119.197 119.914 -0.024 0.000 3.139 264 V HA 0.703 3.949 4.120 -1.457 0.000 0.310 264 V C 0.037 176.126 176.094 -0.010 0.000 1.260 264 V CA -0.925 61.367 62.300 -0.014 0.000 1.064 264 V CB 1.312 33.129 31.823 -0.011 0.000 1.160 264 V HN 0.614 nan 8.190 nan 0.000 0.470 265 T N -0.123 114.428 114.554 -0.004 0.000 2.797 265 T HA 0.556 4.031 4.350 -1.457 0.000 0.279 265 T C -0.863 173.838 174.700 0.003 0.000 0.991 265 T CA -0.180 61.918 62.100 -0.003 0.000 0.979 265 T CB 0.454 69.319 68.868 -0.005 0.000 0.943 265 T HN 0.966 nan 8.240 nan 0.000 0.444 266 c N 6.028 124.632 118.600 0.007 0.000 2.322 266 c HA 0.607 4.303 4.570 -1.457 0.000 0.324 266 c C 0.212 174.302 174.090 0.001 0.000 1.284 266 c CA -1.049 55.295 56.329 0.024 0.000 1.606 266 c CB 0.262 42.803 42.510 0.053 0.000 2.251 266 c HN 0.776 nan 8.230 nan 0.000 0.502 267 R N 2.671 123.160 120.500 -0.017 0.000 2.234 267 R HA 0.453 3.918 4.340 -1.457 0.000 0.324 267 R C -0.409 175.784 176.300 -0.177 0.000 1.054 267 R CA -0.092 55.952 56.100 -0.093 0.000 0.912 267 R CB 0.825 31.068 30.300 -0.094 0.000 1.030 267 R HN 0.690 nan 8.270 nan 0.000 0.455 268 V N 1.166 120.939 119.914 -0.236 0.000 2.459 268 V HA 0.602 3.848 4.120 -1.457 0.000 0.295 268 V C -2.280 173.558 176.094 -0.427 0.000 1.029 268 V CA -2.711 59.346 62.300 -0.406 0.000 0.874 268 V CB 1.890 33.622 31.823 -0.151 0.000 0.985 268 V HN 0.532 nan 8.190 nan 0.000 0.438 269 P HA 0.362 nan 4.420 nan 0.000 0.277 269 P C -1.006 176.194 177.300 -0.167 0.000 1.240 269 P CA -0.351 62.554 63.100 -0.325 0.000 0.798 269 P CB 0.894 32.395 31.700 -0.332 0.000 0.979 270 K N 1.389 121.738 120.400 -0.086 0.000 2.240 270 K HA 0.533 3.978 4.320 -1.457 0.000 0.271 270 K C 0.150 176.773 176.600 0.039 0.000 1.018 270 K CA -0.662 55.607 56.287 -0.031 0.000 0.874 270 K CB 1.349 33.843 32.500 -0.011 0.000 1.098 270 K HN 0.490 nan 8.250 nan 0.000 0.458 271 A N 3.508 126.337 122.820 0.015 0.000 2.498 271 A HA 0.030 3.475 4.320 -1.457 0.000 0.239 271 A C 0.206 177.936 177.584 0.243 0.000 1.068 271 A CA -0.239 51.843 52.037 0.074 0.000 0.766 271 A CB 0.034 18.929 19.000 -0.174 0.000 1.003 271 A HN 0.914 nan 8.150 nan 0.000 0.497 272 R N 3.225 123.881 120.500 0.260 0.000 2.538 272 R HA 0.025 3.490 4.340 -1.457 0.000 0.282 272 R C -0.702 175.786 176.300 0.314 0.000 1.009 272 R CA -0.279 55.967 56.100 0.243 0.000 1.063 272 R CB 0.010 30.413 30.300 0.171 0.000 0.945 272 R HN 0.649 nan 8.270 nan 0.000 0.414 273 N N 4.982 123.822 118.700 0.234 0.000 2.365 273 N HA 0.030 3.895 4.740 -1.457 0.000 0.265 273 N C -1.915 173.617 175.510 0.038 0.000 1.288 273 N CA -0.398 52.754 53.050 0.169 0.000 0.869 273 N CB 0.296 38.841 38.487 0.097 0.000 1.071 273 N HN 0.588 nan 8.380 nan 0.000 0.480 274 P HA 0.078 nan 4.420 nan 0.000 0.274 274 P C -0.348 176.864 177.300 -0.146 0.000 1.231 274 P CA -0.384 62.618 63.100 -0.163 0.000 0.790 274 P CB 0.325 31.762 31.700 -0.438 0.000 0.951 275 T N -0.864 113.647 114.554 -0.073 0.000 2.799 275 T HA 0.223 3.698 4.350 -1.457 0.000 0.296 275 T C 0.221 174.810 174.700 -0.185 0.000 0.947 275 T CA -0.555 61.489 62.100 -0.095 0.000 1.141 275 T CB 0.144 68.997 68.868 -0.025 0.000 0.891 275 T HN 0.282 nan 8.240 nan 0.000 0.533 276 V N 4.847 124.610 119.914 -0.252 0.000 2.417 276 V HA 0.691 3.936 4.120 -1.457 0.000 0.291 276 V C 0.031 175.804 176.094 -0.535 0.000 1.024 276 V CA -0.429 61.629 62.300 -0.404 0.000 0.861 276 V CB 1.714 33.282 31.823 -0.425 0.000 0.985 276 V HN 1.250 nan 8.190 nan 0.000 0.436 277 T N 3.787 118.030 114.554 -0.518 0.000 2.809 277 T HA 0.630 4.106 4.350 -1.457 0.000 0.284 277 T C -0.908 173.524 174.700 -0.447 0.000 0.992 277 T CA -0.450 61.392 62.100 -0.431 0.000 0.957 277 T CB 0.828 69.564 68.868 -0.220 0.000 0.942 277 T HN 0.474 nan 8.240 nan 0.000 0.439 278 Y N 1.524 121.779 120.300 -0.074 0.000 2.310 278 Y HA 0.665 4.343 4.550 -1.453 0.000 0.326 278 Y C 1.152 177.015 175.900 -0.062 0.000 1.151 278 Y CA -0.511 57.544 58.100 -0.075 0.000 1.195 278 Y CB 1.579 40.018 38.460 -0.035 0.000 1.210 278 Y HN 1.092 nan 8.280 nan 0.000 0.483 279 G N 1.346 110.202 108.800 0.093 0.000 2.818 279 G HA2 0.311 3.397 3.960 -1.457 0.000 0.286 279 G HA3 0.311 3.397 3.960 -1.457 0.000 0.286 279 G C -1.508 173.410 174.900 0.030 0.000 1.364 279 G CA -1.117 44.003 45.100 0.033 0.000 0.938 279 G HN 0.360 nan 8.290 nan 0.000 0.490 280 K N 1.448 121.855 120.400 0.012 0.000 2.351 280 K HA 0.014 3.459 4.320 -1.457 0.000 0.287 280 K C 0.298 176.899 176.600 0.002 0.000 1.068 280 K CA 0.087 56.379 56.287 0.009 0.000 0.998 280 K CB -0.312 32.191 32.500 0.005 0.000 0.968 280 K HN 0.611 nan 8.250 nan 0.000 0.464 281 N N 2.407 121.111 118.700 0.008 0.000 2.714 281 N HA -0.256 3.609 4.740 -1.457 0.000 0.250 281 N C -0.679 174.820 175.510 -0.018 0.000 1.117 281 N CA 1.285 54.337 53.050 0.004 0.000 0.719 281 N CB -0.554 37.937 38.487 0.007 0.000 1.081 281 N HN 0.817 nan 8.380 nan 0.000 0.557 282 Q N -2.270 117.513 119.800 -0.028 0.000 2.462 282 Q HA 0.735 4.200 4.340 -1.457 0.000 0.285 282 Q C -1.439 174.511 176.000 -0.085 0.000 1.035 282 Q CA -0.889 54.873 55.803 -0.069 0.000 0.799 282 Q CB 2.424 31.119 28.738 -0.072 0.000 1.452 282 Q HN -0.042 nan 8.270 nan 0.000 0.404 283 V N 2.296 122.105 119.914 -0.175 0.000 2.588 283 V HA 0.612 3.858 4.120 -1.457 0.000 0.304 283 V C -1.589 174.332 176.094 -0.289 0.000 1.042 283 V CA -0.739 61.406 62.300 -0.257 0.000 0.877 283 V CB 1.770 33.298 31.823 -0.490 0.000 0.996 283 V HN 0.754 nan 8.190 nan 0.000 0.425 284 I N 7.238 127.634 120.570 -0.290 0.000 2.389 284 I HA 0.553 3.849 4.170 -1.457 0.000 0.288 284 I C -0.096 175.835 176.117 -0.310 0.000 0.999 284 I CA -0.072 61.068 61.300 -0.266 0.000 1.129 284 I CB 1.784 39.664 38.000 -0.201 0.000 1.288 284 I HN 0.451 nan 8.210 nan 0.000 0.444 285 M N 6.889 126.307 119.600 -0.303 0.000 2.253 285 M HA 0.470 4.075 4.480 -1.457 0.000 0.314 285 M C -1.081 175.029 176.300 -0.317 0.000 1.019 285 M CA -0.491 54.615 55.300 -0.323 0.000 0.932 285 M CB 2.020 34.406 32.600 -0.356 0.000 1.606 285 M HN 0.359 nan 8.290 nan 0.000 0.430 286 L N 5.303 126.357 121.223 -0.282 0.000 2.288 286 L HA 0.417 3.882 4.340 -1.457 0.000 0.283 286 L C -0.834 175.778 176.870 -0.431 0.000 1.072 286 L CA -0.215 54.436 54.840 -0.315 0.000 0.862 286 L CB 0.154 42.135 42.059 -0.131 0.000 1.245 286 L HN 0.577 nan 8.230 nan 0.000 0.432 287 L N 3.829 124.711 121.223 -0.569 0.000 2.319 287 L HA 0.222 3.688 4.340 -1.457 0.000 0.280 287 L C -0.757 175.814 176.870 -0.498 0.000 1.099 287 L CA -0.119 54.355 54.840 -0.609 0.000 0.828 287 L CB 0.069 41.648 42.059 -0.800 0.000 1.150 287 L HN 0.412 nan 8.230 nan 0.000 0.442 288 Y N 3.879 124.152 120.300 -0.045 0.000 2.863 288 Y HA 0.321 4.018 4.550 -1.421 0.000 0.348 288 Y C -2.045 173.954 175.900 0.165 0.000 1.028 288 Y CA -2.283 55.853 58.100 0.059 0.000 1.213 288 Y CB 0.492 38.972 38.460 0.033 0.000 1.120 288 Y HN 0.427 nan 8.280 nan 0.000 0.598 289 P HA 0.198 nan 4.420 nan 0.000 0.290 289 P C -0.059 177.313 177.300 0.120 0.000 1.276 289 P CA -0.310 62.917 63.100 0.212 0.000 0.808 289 P CB 1.843 33.669 31.700 0.209 0.000 0.966 290 D N 0.379 120.803 120.400 0.040 0.000 2.333 290 D HA -0.002 3.764 4.640 -1.457 0.000 0.208 290 D C 0.630 177.057 176.300 0.211 0.000 0.984 290 D CA 1.036 55.124 54.000 0.146 0.000 0.873 290 D CB 0.330 41.263 40.800 0.221 0.000 0.935 290 D HN 0.637 nan 8.370 nan 0.000 0.521 291 H N -1.703 117.458 119.070 0.151 0.000 3.017 291 H HA 0.351 4.038 4.556 -1.449 0.000 0.346 291 H C -3.195 172.207 175.328 0.122 0.000 1.286 291 H CA -2.135 53.990 56.048 0.127 0.000 1.120 291 H CB 0.352 30.166 29.762 0.087 0.000 1.860 291 H HN -0.364 nan 8.280 nan 0.000 0.542 292 P HA 0.094 nan 4.420 nan 0.000 0.262 292 P C -0.542 176.986 177.300 0.379 0.000 1.199 292 P CA 0.518 63.773 63.100 0.258 0.000 0.763 292 P CB 0.270 32.063 31.700 0.154 0.000 0.790 293 T N 4.326 118.977 114.554 0.163 0.000 2.824 293 T HA 0.373 3.848 4.350 -1.457 0.000 0.282 293 T C -0.092 174.325 174.700 -0.472 0.000 0.993 293 T CA -0.618 61.319 62.100 -0.271 0.000 0.967 293 T CB 0.825 69.175 68.868 -0.864 0.000 0.960 293 T HN 0.216 nan 8.240 nan 0.000 0.441 294 L N 4.340 125.001 121.223 -0.937 0.000 2.360 294 L HA 0.452 3.918 4.340 -1.457 0.000 0.276 294 L C -0.579 175.994 176.870 -0.495 0.000 1.121 294 L CA -0.569 53.600 54.840 -1.119 0.000 0.845 294 L CB 0.392 41.636 42.059 -1.358 0.000 1.143 294 L HN 0.397 nan 8.230 nan 0.000 0.452 295 L N 5.658 126.752 121.223 -0.215 0.000 2.298 295 L HA 0.523 3.988 4.340 -1.457 0.000 0.284 295 L C -0.591 176.279 176.870 0.001 0.000 1.013 295 L CA -0.019 54.890 54.840 0.115 0.000 0.824 295 L CB 1.451 43.705 42.059 0.325 0.000 1.221 295 L HN 0.763 nan 8.230 nan 0.000 0.418 296 S N 4.801 120.524 115.700 0.039 0.000 2.548 296 S HA 0.823 4.418 4.470 -1.457 0.000 0.286 296 S C -1.089 173.567 174.600 0.094 0.000 1.098 296 S CA -0.589 57.561 58.200 -0.083 0.000 0.930 296 S CB 2.109 65.303 63.200 -0.010 0.000 1.070 296 S HN 0.600 nan 8.310 nan 0.000 0.480 297 Y N -0.700 119.517 120.300 -0.139 0.000 2.571 297 Y HA 0.867 4.539 4.550 -1.463 0.000 0.341 297 Y C -0.812 175.078 175.900 -0.018 0.000 1.076 297 Y CA -1.311 56.763 58.100 -0.044 0.000 1.029 297 Y CB 1.253 39.688 38.460 -0.041 0.000 1.308 297 Y HN 1.080 nan 8.280 nan 0.000 0.461 298 R N 0.865 121.483 120.500 0.198 0.000 2.680 298 R HA 0.568 4.033 4.340 -1.457 0.000 0.269 298 R C -1.843 174.522 176.300 0.107 0.000 1.026 298 R CA -1.024 55.164 56.100 0.146 0.000 0.889 298 R CB 1.358 31.759 30.300 0.169 0.000 1.241 298 R HN 0.591 nan 8.270 nan 0.000 0.463 299 N N 1.943 120.693 118.700 0.082 0.000 2.518 299 N HA 0.205 4.071 4.740 -1.457 0.000 0.283 299 N C -0.151 175.380 175.510 0.035 0.000 1.119 299 N CA -0.212 52.865 53.050 0.047 0.000 0.983 299 N CB 1.144 39.661 38.487 0.051 0.000 1.139 299 N HN 0.628 nan 8.380 nan 0.000 0.465 300 M N 1.411 121.018 119.600 0.012 0.000 3.057 300 M HA 0.216 3.822 4.480 -1.457 0.000 0.246 300 M C 0.838 177.186 176.300 0.080 0.000 1.289 300 M CA -0.282 55.042 55.300 0.039 0.000 1.161 300 M CB -0.038 32.573 32.600 0.019 0.000 1.302 300 M HN 0.570 nan 8.290 nan 0.000 0.483 301 G N -0.384 108.455 108.800 0.064 0.000 3.247 301 G HA2 0.225 3.310 3.960 -1.457 0.000 0.226 301 G HA3 0.225 3.310 3.960 -1.457 0.000 0.226 301 G C 0.114 175.043 174.900 0.050 0.000 1.220 301 G CA -0.296 44.843 45.100 0.065 0.000 0.875 301 G HN 0.306 nan 8.290 nan 0.000 0.606 302 E N -0.556 119.670 120.200 0.044 0.000 2.051 302 E HA -0.087 3.389 4.350 -1.457 0.000 0.192 302 E C 0.583 177.202 176.600 0.032 0.000 0.991 302 E CA 0.830 57.250 56.400 0.034 0.000 0.799 302 E CB 0.068 29.787 29.700 0.031 0.000 0.748 302 E HN 0.406 nan 8.360 nan 0.000 0.449 303 E N 0.543 120.764 120.200 0.035 0.000 2.035 303 E HA 0.080 3.555 4.350 -1.457 0.000 0.271 303 E C -1.915 174.710 176.600 0.042 0.000 0.953 303 E CA -2.043 54.377 56.400 0.034 0.000 0.777 303 E CB 1.158 30.877 29.700 0.032 0.000 1.104 303 E HN 0.120 nan 8.360 nan 0.000 0.408 304 P HA -0.084 nan 4.420 nan 0.000 0.218 304 P C -0.044 177.298 177.300 0.071 0.000 1.152 304 P CA 0.540 63.676 63.100 0.059 0.000 0.826 304 P CB 0.012 31.747 31.700 0.058 0.000 0.790 305 N N -1.288 117.449 118.700 0.062 0.000 2.667 305 N HA -0.253 3.613 4.740 -1.457 0.000 0.263 305 N C -0.758 174.767 175.510 0.024 0.000 1.038 305 N CA 0.122 53.199 53.050 0.046 0.000 0.749 305 N CB -2.213 36.297 38.487 0.038 0.000 0.892 305 N HN 0.214 nan 8.380 nan 0.000 0.546 306 Y N 1.187 121.438 120.300 -0.081 0.000 2.620 306 Y HA 0.231 3.909 4.550 -1.453 0.000 0.330 306 Y C 0.181 175.943 175.900 -0.230 0.000 1.186 306 Y CA 0.487 58.498 58.100 -0.147 0.000 1.467 306 Y CB 0.518 38.914 38.460 -0.106 0.000 1.262 306 Y HN 0.265 nan 8.280 nan 0.000 0.550 307 Q N 5.547 124.662 119.800 -1.140 0.000 2.359 307 Q HA 0.311 3.777 4.340 -1.457 0.000 0.274 307 Q C -1.433 173.807 176.000 -1.266 0.000 1.074 307 Q CA -0.868 54.294 55.803 -1.068 0.000 0.810 307 Q CB 2.424 30.546 28.738 -1.027 0.000 1.342 307 Q HN 0.870 nan 8.270 nan 0.000 0.427 308 E N 0.089 119.853 120.200 -0.727 0.000 2.331 308 E HA 0.675 4.150 4.350 -1.457 0.000 0.275 308 E C -1.190 175.288 176.600 -0.203 0.000 0.895 308 E CA -0.882 55.244 56.400 -0.457 0.000 0.753 308 E CB 2.394 31.905 29.700 -0.314 0.000 1.216 308 E HN 0.510 nan 8.360 nan 0.000 0.434 309 E N 1.811 121.924 120.200 -0.145 0.000 2.352 309 E HA 0.306 3.781 4.350 -1.457 0.000 0.280 309 E C -1.700 174.870 176.600 -0.050 0.000 0.930 309 E CA -1.031 55.355 56.400 -0.024 0.000 0.765 309 E CB 1.020 30.739 29.700 0.032 0.000 1.219 309 E HN 0.522 nan 8.360 nan 0.000 0.434 310 W N 2.621 123.933 121.300 0.020 0.000 2.342 310 W HA 0.376 4.150 4.660 -1.477 0.000 0.310 310 W C -0.505 176.027 176.519 0.021 0.000 1.128 310 W CA -0.515 56.839 57.345 0.015 0.000 1.322 310 W CB 1.463 30.925 29.460 0.004 0.000 1.251 310 W HN 0.284 nan 8.180 nan 0.000 0.439 311 V N 6.542 126.594 119.914 0.229 0.000 2.432 311 V HA 0.026 3.271 4.120 -1.457 0.000 0.271 311 V C 0.863 177.050 176.094 0.155 0.000 1.046 311 V CA -0.233 62.165 62.300 0.164 0.000 0.945 311 V CB 1.096 33.087 31.823 0.280 0.000 0.992 311 V HN 0.636 nan 8.190 nan 0.000 0.471 312 M N 3.157 122.791 119.600 0.055 0.000 2.718 312 M HA 0.195 3.801 4.480 -1.457 0.000 0.259 312 M C 0.868 177.241 176.300 0.123 0.000 1.240 312 M CA 1.167 56.535 55.300 0.113 0.000 1.210 312 M CB -0.396 32.302 32.600 0.163 0.000 1.281 312 M HN 0.898 nan 8.290 nan 0.000 0.515 313 H N -0.167 118.960 119.070 0.096 0.000 2.858 313 H HA 0.468 5.025 4.556 0.001 0.000 0.318 313 H C -0.801 174.543 175.328 0.028 0.000 1.419 313 H CA -0.907 55.181 56.048 0.068 0.000 1.373 313 H CB 0.551 30.342 29.762 0.049 0.000 1.915 313 H HN -0.103 nan 8.280 nan 0.000 0.704 314 K N 1.250 121.742 120.400 0.153 0.000 2.419 314 K HA 0.081 3.526 4.320 -1.457 0.000 0.282 314 K C -0.122 176.420 176.600 -0.096 0.000 1.056 314 K CA 0.448 56.695 56.287 -0.067 0.000 1.035 314 K CB 0.425 32.908 32.500 -0.028 0.000 0.921 314 K HN 0.394 nan 8.250 nan 0.000 0.472 315 K N 2.539 122.781 120.400 -0.265 0.000 2.464 315 K HA 0.159 3.605 4.320 -1.457 0.000 0.253 315 K C -1.391 175.041 176.600 -0.280 0.000 0.933 315 K CA -0.606 55.547 56.287 -0.222 0.000 0.801 315 K CB 1.854 34.214 32.500 -0.234 0.000 1.271 315 K HN 0.499 nan 8.250 nan 0.000 0.430 316 E N 3.051 123.127 120.200 -0.207 0.000 2.133 316 E HA 0.279 3.754 4.350 -1.457 0.000 0.274 316 E C -1.102 175.389 176.600 -0.180 0.000 0.930 316 E CA -0.873 55.402 56.400 -0.208 0.000 0.770 316 E CB 1.405 31.010 29.700 -0.159 0.000 1.104 316 E HN 0.394 nan 8.360 nan 0.000 0.403 317 V N 1.701 121.486 119.914 -0.214 0.000 2.459 317 V HA 0.554 3.799 4.120 -1.457 0.000 0.295 317 V C -0.384 175.579 176.094 -0.219 0.000 1.029 317 V CA -0.871 61.308 62.300 -0.202 0.000 0.874 317 V CB 1.527 33.223 31.823 -0.211 0.000 0.985 317 V HN 0.342 nan 8.190 nan 0.000 0.438 318 V N 6.218 126.017 119.914 -0.191 0.000 2.347 318 V HA 0.532 3.777 4.120 -1.457 0.000 0.280 318 V C -0.308 175.649 176.094 -0.228 0.000 1.021 318 V CA -0.243 61.945 62.300 -0.188 0.000 0.847 318 V CB 0.987 32.731 31.823 -0.131 0.000 0.990 318 V HN 0.764 nan 8.190 nan 0.000 0.444 319 L N 4.767 125.824 121.223 -0.278 0.000 2.356 319 L HA 0.551 4.016 4.340 -1.457 0.000 0.277 319 L C 0.564 177.298 176.870 -0.227 0.000 0.996 319 L CA -0.077 54.562 54.840 -0.335 0.000 0.822 319 L CB 2.438 44.200 42.059 -0.495 0.000 1.256 319 L HN 0.783 nan 8.230 nan 0.000 0.413 320 T N 0.444 114.903 114.554 -0.159 0.000 2.814 320 T HA 0.487 3.963 4.350 -1.457 0.000 0.297 320 T C -0.036 174.616 174.700 -0.080 0.000 0.956 320 T CA -0.671 61.372 62.100 -0.094 0.000 1.123 320 T CB 0.669 69.506 68.868 -0.052 0.000 0.902 320 T HN 0.199 nan 8.240 nan 0.000 0.528 321 V N 7.266 127.142 119.914 -0.063 0.000 2.348 321 V HA 0.360 3.606 4.120 -1.457 0.000 0.270 321 V C -1.702 174.391 176.094 -0.002 0.000 1.037 321 V CA -1.623 60.655 62.300 -0.038 0.000 0.872 321 V CB 0.533 32.339 31.823 -0.029 0.000 1.002 321 V HN 0.836 nan 8.190 nan 0.000 0.464 322 P HA 0.301 nan 4.420 nan 0.000 0.282 322 P C 0.940 178.280 177.300 0.066 0.000 1.287 322 P CA -0.346 62.773 63.100 0.032 0.000 0.792 322 P CB 0.741 32.460 31.700 0.032 0.000 1.163 323 T N -0.580 114.023 114.554 0.081 0.000 2.759 323 T HA -0.156 3.319 4.350 -1.457 0.000 0.269 323 T C 1.371 176.181 174.700 0.182 0.000 1.042 323 T CA 1.835 64.005 62.100 0.118 0.000 1.140 323 T CB -0.609 68.309 68.868 0.083 0.000 0.864 323 T HN 0.514 nan 8.240 nan 0.000 0.455 324 E N 0.667 120.954 120.200 0.146 0.000 2.150 324 E HA 0.329 3.804 4.350 -1.457 0.000 0.193 324 E C 1.175 177.904 176.600 0.215 0.000 0.985 324 E CA 0.528 57.036 56.400 0.180 0.000 0.814 324 E CB -0.154 29.611 29.700 0.109 0.000 0.752 324 E HN 0.583 nan 8.360 nan 0.000 0.466 325 G N -0.035 108.779 108.800 0.023 0.000 2.539 325 G HA2 0.040 3.126 3.960 -1.457 0.000 0.686 325 G HA3 0.040 3.126 3.960 -1.457 0.000 0.686 325 G C -1.743 172.993 174.900 -0.274 0.000 1.258 325 G CA -0.744 44.122 45.100 -0.389 0.000 0.846 325 G HN 0.112 nan 8.290 nan 0.000 0.647 326 L N 0.373 121.414 121.223 -0.303 0.000 2.381 326 L HA 0.799 4.265 4.340 -1.457 0.000 0.274 326 L C 0.019 176.846 176.870 -0.072 0.000 0.988 326 L CA -0.646 54.135 54.840 -0.100 0.000 0.824 326 L CB 1.777 43.826 42.059 -0.018 0.000 1.263 326 L HN 0.720 nan 8.230 nan 0.000 0.410 327 E N 4.145 124.334 120.200 -0.019 0.000 2.109 327 E HA 0.496 3.972 4.350 -1.457 0.000 0.278 327 E C -1.601 175.079 176.600 0.134 0.000 0.954 327 E CA -0.605 55.801 56.400 0.009 0.000 0.779 327 E CB 1.399 31.085 29.700 -0.023 0.000 1.093 327 E HN 0.499 nan 8.360 nan 0.000 0.401 328 V N 3.942 123.978 119.914 0.205 0.000 2.417 328 V HA 0.328 3.573 4.120 -1.457 0.000 0.291 328 V C -0.155 176.035 176.094 0.159 0.000 1.024 328 V CA -0.680 61.781 62.300 0.268 0.000 0.861 328 V CB 1.806 33.864 31.823 0.391 0.000 0.985 328 V HN 0.671 nan 8.190 nan 0.000 0.436 329 T N 4.892 119.521 114.554 0.126 0.000 2.772 329 T HA 0.283 3.758 4.350 -1.457 0.000 0.288 329 T C -0.636 174.142 174.700 0.129 0.000 0.994 329 T CA -0.194 61.913 62.100 0.012 0.000 0.951 329 T CB 0.759 69.618 68.868 -0.015 0.000 0.933 329 T HN 0.797 nan 8.240 nan 0.000 0.447 330 W N 4.792 126.023 121.300 -0.115 0.000 2.309 330 W HA 0.430 4.202 4.660 -1.479 0.000 0.332 330 W C 0.616 177.102 176.519 -0.055 0.000 0.962 330 W CA -0.329 57.006 57.345 -0.016 0.000 1.497 330 W CB 0.081 29.647 29.460 0.177 0.000 1.308 330 W HN 1.078 nan 8.180 nan 0.000 0.384 331 G N 4.830 113.351 108.800 -0.464 0.000 2.556 331 G HA2 -0.402 2.684 3.960 -1.457 0.000 0.283 331 G HA3 -0.402 2.684 3.960 -1.457 0.000 0.283 331 G C 0.753 175.506 174.900 -0.246 0.000 1.177 331 G CA 0.653 45.472 45.100 -0.469 0.000 0.978 331 G HN 0.564 nan 8.290 nan 0.000 0.554 332 N N 2.277 120.866 118.700 -0.186 0.000 2.461 332 N HA 0.012 3.878 4.740 -1.457 0.000 0.188 332 N C 0.745 176.191 175.510 -0.106 0.000 1.134 332 N CA 0.307 53.287 53.050 -0.118 0.000 0.878 332 N CB -0.284 38.146 38.487 -0.095 0.000 0.972 332 N HN 0.489 nan 8.380 nan 0.000 0.456 333 N N 1.918 120.552 118.700 -0.109 0.000 2.453 333 N HA -0.009 3.857 4.740 -1.457 0.000 0.253 333 N C 0.264 175.677 175.510 -0.162 0.000 1.252 333 N CA 0.247 53.245 53.050 -0.088 0.000 0.917 333 N CB 0.867 39.342 38.487 -0.020 0.000 1.117 333 N HN 0.054 nan 8.380 nan 0.000 0.442 334 E N 1.890 122.005 120.200 -0.142 0.000 2.392 334 E HA 0.114 3.590 4.350 -1.457 0.000 0.264 334 E C -1.907 174.515 176.600 -0.296 0.000 1.024 334 E CA -1.272 55.040 56.400 -0.148 0.000 0.903 334 E CB -0.016 29.645 29.700 -0.065 0.000 0.963 334 E HN 0.344 nan 8.360 nan 0.000 0.432 335 P HA -0.023 nan 4.420 nan 0.000 0.264 335 P C -0.889 176.277 177.300 -0.224 0.000 1.193 335 P CA 0.305 63.253 63.100 -0.253 0.000 0.763 335 P CB 0.027 31.664 31.700 -0.105 0.000 0.810 336 Y N 1.649 121.934 120.300 -0.024 0.000 2.365 336 Y HA 0.320 3.993 4.550 -1.461 0.000 0.340 336 Y C 1.244 176.937 175.900 -0.345 0.000 1.016 336 Y CA -0.237 57.752 58.100 -0.184 0.000 1.196 336 Y CB 0.710 39.084 38.460 -0.144 0.000 1.167 336 Y HN 0.162 nan 8.280 nan 0.000 0.509 337 K N 3.679 123.893 120.400 -0.309 0.000 2.185 337 K HA 0.486 3.932 4.320 -1.457 0.000 0.269 337 K C -1.544 174.669 176.600 -0.645 0.000 0.987 337 K CA -0.691 55.330 56.287 -0.443 0.000 0.865 337 K CB 1.054 33.345 32.500 -0.347 0.000 1.090 337 K HN 0.531 nan 8.250 nan 0.000 0.450 338 Y N 1.225 121.297 120.300 -0.380 0.000 2.409 338 Y HA 0.429 4.105 4.550 -1.457 0.000 0.343 338 Y C -0.516 175.156 175.900 -0.380 0.000 0.973 338 Y CA -0.715 57.255 58.100 -0.217 0.000 1.064 338 Y CB 1.582 39.989 38.460 -0.088 0.000 1.207 338 Y HN 0.409 nan 8.280 nan 0.000 0.452 339 W N 3.503 124.879 121.300 0.127 0.000 3.022 339 W HA 0.399 4.187 4.660 -1.454 0.000 0.335 339 W C -2.559 173.974 176.519 0.023 0.000 1.133 339 W CA -1.726 55.654 57.345 0.058 0.000 1.219 339 W CB 2.163 31.636 29.460 0.022 0.000 1.409 339 W HN 0.363 nan 8.180 nan 0.000 0.507 340 P HA 0.173 nan 4.420 nan 0.000 0.282 340 P C -0.078 177.279 177.300 0.094 0.000 1.249 340 P CA -0.150 63.022 63.100 0.121 0.000 0.806 340 P CB 1.429 33.183 31.700 0.090 0.000 0.984 341 Q N 0.000 119.826 119.800 0.043 0.000 2.315 341 Q HA 0.000 3.466 4.340 -1.457 0.000 0.214 341 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 341 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 341 Q HN 0.000 nan 8.270 nan 0.000 0.481