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 1ofg_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATLPAGASQV PTTPAGRPMP YAIRPMPEDR RFGYAIVGLG KYALNQILPG DATA SEQUENCE FAGCQHSRIE ALVSGNAEKA KIVAAEYGVD PRKIYDYSNF DKIAKDPKID DATA SEQUENCE AVYIILPNSL HAEFAIRAFK AGKHVMCEKP MATSVADCQR MIDAAKAANK DATA SEQUENCE KLMIGYRCHY DPMNRAAVKL IRENQLGKLG MVTTDNSDVM DQNDPAQQWR DATA SEQUENCE LRRELAGGGS LMDIGIYGLN GTRYLLGEEP IEVRAYTYSD PNDERFVEVE DATA SEQUENCE DRIIWQMRFR SGALSHGASS YSTTTTSRFS VQGDKAVLLM DPATGYYQNL DATA SEQUENCE ISVQTPGHAN QSMMPQFIMP ANNQFSAQLD HLAEAVINNK PVRSPGEEGM DATA SEQUENCE QDVRLIQAIY EAARTGRPVN TDWGYVRQGG Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 T N -0.851 113.702 114.554 -0.001 0.000 2.930 2 T HA 0.744 5.095 4.350 0.000 0.000 0.290 2 T C -0.194 174.505 174.700 -0.002 0.000 1.052 2 T CA -0.639 61.460 62.100 -0.002 0.000 1.017 2 T CB 1.525 70.392 68.868 -0.001 0.000 1.137 2 T HN 0.440 nan 8.240 nan 0.000 0.511 3 L N 1.967 123.188 121.223 -0.003 0.000 2.436 3 L HA 0.390 4.731 4.340 0.000 0.000 0.265 3 L C -1.642 175.226 176.870 -0.004 0.000 1.168 3 L CA -1.871 52.966 54.840 -0.004 0.000 0.815 3 L CB 0.468 42.523 42.059 -0.006 0.000 1.109 3 L HN 0.554 nan 8.230 nan 0.000 0.462 4 P HA 0.126 nan 4.420 nan 0.000 0.277 4 P C 0.014 177.312 177.300 -0.003 0.000 1.240 4 P CA -0.416 62.683 63.100 -0.002 0.000 0.798 4 P CB 1.032 32.731 31.700 -0.003 0.000 0.979 5 A N 2.521 125.341 122.820 -0.001 0.000 1.917 5 A HA -0.155 4.165 4.320 0.000 0.000 0.219 5 A C 2.226 179.808 177.584 -0.003 0.000 1.182 5 A CA 2.322 54.358 52.037 -0.001 0.000 0.633 5 A CB -1.761 17.240 19.000 0.002 0.000 0.819 5 A HN 0.667 nan 8.150 nan 0.000 0.448 6 G N -1.311 107.487 108.800 -0.004 0.000 2.448 6 G HA2 0.135 4.095 3.960 0.000 0.000 0.218 6 G HA3 0.135 4.095 3.960 0.000 0.000 0.218 6 G C 1.558 176.450 174.900 -0.015 0.000 1.135 6 G CA 1.201 46.296 45.100 -0.008 0.000 0.784 6 G HN 0.801 nan 8.290 nan 0.000 0.543 7 A N 1.127 123.938 122.820 -0.015 0.000 1.935 7 A HA 0.133 4.453 4.320 0.000 0.000 0.214 7 A C 2.638 180.214 177.584 -0.014 0.000 1.178 7 A CA 1.904 53.930 52.037 -0.018 0.000 0.640 7 A CB -0.403 18.587 19.000 -0.017 0.000 0.825 7 A HN 0.577 nan 8.150 nan 0.000 0.447 8 S N -0.797 114.897 115.700 -0.010 0.000 2.461 8 S HA -0.075 4.395 4.470 0.000 0.000 0.228 8 S C 1.611 176.207 174.600 -0.007 0.000 1.005 8 S CA 0.956 59.151 58.200 -0.008 0.000 0.942 8 S CB -0.258 62.939 63.200 -0.005 0.000 0.776 8 S HN 0.619 nan 8.310 nan 0.000 0.514 9 Q N 0.874 120.670 119.800 -0.007 0.000 2.403 9 Q HA 0.234 4.574 4.340 0.000 0.000 0.203 9 Q C -0.479 175.517 176.000 -0.008 0.000 0.932 9 Q CA -0.080 55.720 55.803 -0.006 0.000 0.945 9 Q CB 0.323 29.058 28.738 -0.004 0.000 1.045 9 Q HN 0.413 nan 8.270 nan 0.000 0.511 10 V N 3.822 123.730 119.914 -0.011 0.000 2.508 10 V HA 0.120 4.240 4.120 0.000 0.000 0.281 10 V C -1.706 174.382 176.094 -0.010 0.000 1.041 10 V CA -1.285 61.008 62.300 -0.012 0.000 1.016 10 V CB 0.172 31.985 31.823 -0.017 0.000 0.984 10 V HN 0.181 nan 8.190 nan 0.000 0.478 11 P HA 0.194 nan 4.420 nan 0.000 0.274 11 P C 0.661 177.956 177.300 -0.008 0.000 1.231 11 P CA -0.235 62.861 63.100 -0.007 0.000 0.790 11 P CB 0.882 32.578 31.700 -0.006 0.000 0.951 12 T N -2.867 111.683 114.554 -0.007 0.000 3.081 12 T HA 0.075 4.425 4.350 0.000 0.000 0.250 12 T C 0.832 175.528 174.700 -0.006 0.000 1.100 12 T CA 0.350 62.446 62.100 -0.007 0.000 1.038 12 T CB -0.352 68.513 68.868 -0.006 0.000 0.962 12 T HN 0.325 nan 8.240 nan 0.000 0.516 13 T N 3.061 117.612 114.554 -0.005 0.000 2.934 13 T HA 0.522 4.872 4.350 0.000 0.000 0.283 13 T C -2.700 171.998 174.700 -0.004 0.000 1.005 13 T CA -1.599 60.498 62.100 -0.004 0.000 1.041 13 T CB 1.093 69.959 68.868 -0.003 0.000 1.042 13 T HN 0.025 nan 8.240 nan 0.000 0.505 14 P HA 0.474 nan 4.420 nan 0.000 0.271 14 P C -1.538 175.760 177.300 -0.003 0.000 1.233 14 P CA -0.117 62.981 63.100 -0.003 0.000 0.764 14 P CB 0.446 32.144 31.700 -0.002 0.000 0.825 15 A N 3.006 125.824 122.820 -0.003 0.000 2.587 15 A HA 0.743 5.063 4.320 0.000 0.000 0.293 15 A C -0.070 177.513 177.584 -0.002 0.000 1.087 15 A CA -0.522 51.514 52.037 -0.002 0.000 0.692 15 A CB 1.292 20.290 19.000 -0.003 0.000 1.291 15 A HN 0.497 nan 8.150 nan 0.000 0.407 16 G N 0.406 109.206 108.800 0.000 0.000 2.432 16 G HA2 0.529 4.490 3.960 0.000 0.000 0.257 16 G HA3 0.529 4.490 3.960 0.000 0.000 0.257 16 G C -0.124 174.776 174.900 0.001 0.000 1.238 16 G CA -0.299 44.802 45.100 0.002 0.000 0.838 16 G HN 0.689 nan 8.290 nan 0.000 0.547 17 R N 0.790 121.290 120.500 0.000 0.000 2.930 17 R HA 0.464 4.804 4.340 0.000 0.000 0.257 17 R C -1.756 174.546 176.300 0.005 0.000 1.107 17 R CA -1.235 54.863 56.100 -0.002 0.000 0.999 17 R CB 1.288 31.582 30.300 -0.010 0.000 1.209 17 R HN 0.492 nan 8.270 nan 0.000 0.486 18 P HA 0.216 nan 4.420 nan 0.000 0.293 18 P C -0.332 176.985 177.300 0.027 0.000 1.298 18 P CA -0.399 62.712 63.100 0.020 0.000 0.757 18 P CB 0.416 32.132 31.700 0.027 0.000 1.262 19 M N 1.107 120.733 119.600 0.043 0.000 2.185 19 M HA 0.228 4.708 4.480 0.000 0.000 0.357 19 M C -1.777 174.571 176.300 0.079 0.000 1.260 19 M CA -1.426 53.906 55.300 0.053 0.000 1.124 19 M CB 0.060 32.693 32.600 0.056 0.000 1.600 19 M HN 0.287 nan 8.290 nan 0.000 0.467 20 P HA 0.214 nan 4.420 nan 0.000 0.276 20 P C -1.074 176.352 177.300 0.211 0.000 1.261 20 P CA -0.401 62.756 63.100 0.095 0.000 0.800 20 P CB 0.469 32.199 31.700 0.051 0.000 1.066 21 Y N -0.194 120.112 120.300 0.011 0.000 2.442 21 Y HA 0.308 4.858 4.550 0.000 0.000 0.330 21 Y C 1.096 177.006 175.900 0.017 0.000 1.129 21 Y CA -0.931 57.177 58.100 0.013 0.000 1.365 21 Y CB -0.239 38.227 38.460 0.010 0.000 1.233 21 Y HN 0.360 nan 8.280 nan 0.000 0.529 22 A N 5.116 128.013 122.820 0.128 0.000 2.301 22 A HA 0.580 4.900 4.320 0.000 0.000 0.298 22 A C 0.483 178.112 177.584 0.076 0.000 1.185 22 A CA -0.538 51.549 52.037 0.083 0.000 0.830 22 A CB -0.287 18.741 19.000 0.048 0.000 1.112 22 A HN 0.852 nan 8.150 nan 0.000 0.508 23 I N -0.650 119.969 120.570 0.082 0.000 3.966 23 I HA 0.495 4.665 4.170 0.000 0.000 0.324 23 I C 0.174 176.335 176.117 0.073 0.000 1.517 23 I CA -0.282 61.067 61.300 0.082 0.000 1.117 23 I CB -0.015 38.047 38.000 0.104 0.000 1.190 23 I HN 0.517 nan 8.210 nan 0.000 0.466 24 R N 1.960 122.497 120.500 0.062 0.000 2.690 24 R HA 0.496 4.836 4.340 0.000 0.000 0.269 24 R C -3.234 173.092 176.300 0.044 0.000 1.037 24 R CA -1.219 54.915 56.100 0.056 0.000 0.877 24 R CB 2.024 32.361 30.300 0.062 0.000 1.255 24 R HN -0.170 nan 8.270 nan 0.000 0.467 25 P HA 0.231 nan 4.420 nan 0.000 0.276 25 P C -0.350 176.963 177.300 0.021 0.000 1.253 25 P CA 0.017 63.132 63.100 0.025 0.000 0.766 25 P CB 0.507 32.221 31.700 0.023 0.000 0.845 26 M N 4.985 124.593 119.600 0.015 0.000 2.359 26 M HA 0.408 4.889 4.480 0.000 0.000 0.322 26 M C -2.187 174.107 176.300 -0.010 0.000 1.166 26 M CA -2.204 53.103 55.300 0.013 0.000 1.067 26 M CB 0.604 33.217 32.600 0.021 0.000 1.523 26 M HN 0.111 nan 8.290 nan 0.000 0.467 27 P HA 0.293 nan 4.420 nan 0.000 0.277 27 P C -0.489 176.794 177.300 -0.029 0.000 1.240 27 P CA 0.062 63.148 63.100 -0.023 0.000 0.798 27 P CB 1.571 33.277 31.700 0.009 0.000 0.979 28 E N 0.575 120.734 120.200 -0.068 0.000 2.645 28 E HA 0.081 4.431 4.350 0.000 0.000 0.198 28 E C -0.152 176.470 176.600 0.036 0.000 1.091 28 E CA 0.506 56.894 56.400 -0.020 0.000 1.096 28 E CB 0.227 29.898 29.700 -0.049 0.000 2.013 28 E HN 0.659 nan 8.360 nan 0.000 0.537 29 D N -1.890 118.550 120.400 0.067 0.000 2.801 29 D HA 0.465 5.105 4.640 0.000 0.000 0.277 29 D C -0.290 176.093 176.300 0.137 0.000 1.125 29 D CA -0.735 53.339 54.000 0.124 0.000 1.102 29 D CB 0.926 41.836 40.800 0.184 0.000 1.400 29 D HN -0.174 nan 8.370 nan 0.000 0.601 30 R N -0.448 120.145 120.500 0.155 0.000 2.661 30 R HA 0.186 4.526 4.340 0.000 0.000 0.429 30 R C 0.925 177.335 176.300 0.184 0.000 1.044 30 R CA -0.184 56.023 56.100 0.177 0.000 1.065 30 R CB 0.052 30.433 30.300 0.135 0.000 1.377 30 R HN 0.686 nan 8.270 nan 0.000 0.600 31 R N -0.924 119.699 120.500 0.206 0.000 2.189 31 R HA 0.041 4.381 4.340 0.000 0.000 0.223 31 R C -0.099 176.328 176.300 0.213 0.000 1.092 31 R CA 0.964 57.171 56.100 0.179 0.000 0.989 31 R CB 0.026 30.415 30.300 0.149 0.000 0.876 31 R HN -0.079 nan 8.270 nan 0.000 0.457 32 F N 1.362 121.366 119.950 0.090 0.000 2.404 32 F HA 0.529 5.056 4.527 0.000 0.000 0.354 32 F C 0.077 175.918 175.800 0.069 0.000 1.122 32 F CA -0.832 57.187 58.000 0.032 0.000 1.080 32 F CB 1.621 40.630 39.000 0.015 0.000 1.131 32 F HN 0.058 nan 8.300 nan 0.000 0.471 33 G N 5.179 113.800 108.800 -0.298 0.000 2.343 33 G HA2 0.410 4.371 3.960 0.000 0.000 0.319 33 G HA3 0.410 4.371 3.960 0.000 0.000 0.319 33 G C -1.948 172.804 174.900 -0.246 0.000 1.126 33 G CA -0.249 44.761 45.100 -0.150 0.000 0.889 33 G HN 0.554 nan 8.290 nan 0.000 0.457 34 Y N 0.592 120.885 120.300 -0.012 0.000 2.446 34 Y HA 0.595 5.145 4.550 0.001 0.000 0.338 34 Y C 0.466 176.358 175.900 -0.013 0.000 1.055 34 Y CA -0.505 57.627 58.100 0.054 0.000 1.101 34 Y CB 2.602 41.236 38.460 0.291 0.000 1.221 34 Y HN 0.716 nan 8.280 nan 0.000 0.460 35 A N 3.824 126.776 122.820 0.219 0.000 2.287 35 A HA 0.678 4.998 4.320 0.000 0.000 0.317 35 A C -1.186 176.501 177.584 0.171 0.000 1.220 35 A CA -0.553 51.551 52.037 0.110 0.000 0.835 35 A CB 0.018 19.035 19.000 0.028 0.000 1.180 35 A HN 0.653 nan 8.150 nan 0.000 0.500 36 I N 2.678 123.296 120.570 0.080 0.000 2.325 36 I HA 0.275 4.445 4.170 0.000 0.000 0.291 36 I C -0.301 175.817 176.117 0.002 0.000 1.019 36 I CA 0.097 61.419 61.300 0.036 0.000 1.302 36 I CB 1.806 39.768 38.000 -0.063 0.000 1.401 36 I HN 0.338 nan 8.210 nan 0.000 0.485 37 V N 6.097 126.001 119.914 -0.017 0.000 2.311 37 V HA 0.786 4.907 4.120 0.000 0.000 0.275 37 V C 0.378 176.399 176.094 -0.122 0.000 1.022 37 V CA -0.568 61.694 62.300 -0.063 0.000 0.830 37 V CB 0.538 32.301 31.823 -0.099 0.000 1.012 37 V HN 1.000 nan 8.190 nan 0.000 0.452 38 G N 4.928 113.685 108.800 -0.071 0.000 3.224 38 G HA2 -0.116 3.844 3.960 0.000 0.000 0.684 38 G HA3 -0.116 3.844 3.960 0.000 0.000 0.684 38 G C -0.758 174.105 174.900 -0.061 0.000 1.180 38 G CA -0.983 44.082 45.100 -0.057 0.000 1.099 38 G HN 0.640 nan 8.290 nan 0.000 0.476 39 L N 2.852 124.055 121.223 -0.034 0.000 2.466 39 L HA 0.490 4.830 4.340 0.000 0.000 0.248 39 L C 1.396 178.262 176.870 -0.006 0.000 1.240 39 L CA 0.300 55.116 54.840 -0.040 0.000 1.180 39 L CB -0.174 41.863 42.059 -0.037 0.000 1.413 39 L HN 0.655 nan 8.230 nan 0.000 0.406 40 G N -0.013 108.791 108.800 0.006 0.000 2.857 40 G HA2 0.200 4.160 3.960 0.000 0.000 0.217 40 G HA3 0.200 4.160 3.960 0.000 0.000 0.217 40 G C 0.610 175.552 174.900 0.069 0.000 1.357 40 G CA -0.393 44.742 45.100 0.059 0.000 1.033 40 G HN 0.283 nan 8.290 nan 0.000 0.571 41 K N -1.574 118.902 120.400 0.126 0.000 2.009 41 K HA -0.172 4.149 4.320 0.000 0.000 0.210 41 K C 2.106 178.800 176.600 0.158 0.000 1.049 41 K CA 1.566 57.936 56.287 0.139 0.000 0.929 41 K CB -0.377 32.222 32.500 0.164 0.000 0.714 41 K HN 0.408 nan 8.250 nan 0.000 0.440 42 Y N 0.727 121.049 120.300 0.037 0.000 2.242 42 Y HA -0.084 4.466 4.550 0.000 0.000 0.291 42 Y C 1.950 177.785 175.900 -0.109 0.000 1.137 42 Y CA 0.936 59.028 58.100 -0.014 0.000 1.181 42 Y CB -0.540 37.944 38.460 0.040 0.000 0.989 42 Y HN 0.150 nan 8.280 nan 0.000 0.527 43 A N -0.451 122.283 122.820 -0.143 0.000 1.873 43 A HA -0.131 4.189 4.320 0.000 0.000 0.215 43 A C 2.029 179.468 177.584 -0.240 0.000 1.186 43 A CA 1.826 53.703 52.037 -0.267 0.000 0.616 43 A CB -0.958 17.933 19.000 -0.181 0.000 0.823 43 A HN 0.388 nan 8.150 nan 0.000 0.442 44 L N 0.215 121.361 121.223 -0.130 0.000 2.179 44 L HA -0.001 4.339 4.340 0.000 0.000 0.208 44 L C 2.021 178.848 176.870 -0.071 0.000 1.096 44 L CA 1.307 56.100 54.840 -0.079 0.000 0.779 44 L CB -0.850 41.204 42.059 -0.008 0.000 0.922 44 L HN 0.407 nan 8.230 nan 0.000 0.443 45 N N -1.305 117.338 118.700 -0.095 0.000 2.336 45 N HA -0.055 4.686 4.740 0.000 0.000 0.177 45 N C 1.454 176.809 175.510 -0.258 0.000 1.018 45 N CA 0.703 53.697 53.050 -0.094 0.000 0.878 45 N CB 0.385 38.869 38.487 -0.006 0.000 0.997 45 N HN 0.349 nan 8.380 nan 0.000 0.433 46 Q N 0.253 119.762 119.800 -0.485 0.000 2.499 46 Q HA 0.204 4.545 4.340 0.000 0.000 0.213 46 Q C 2.224 177.740 176.000 -0.806 0.000 0.929 46 Q CA 0.131 55.398 55.803 -0.894 0.000 0.904 46 Q CB -0.131 27.784 28.738 -1.371 0.000 1.052 46 Q HN 0.167 nan 8.270 nan 0.000 0.589 47 I N 1.264 121.400 120.570 -0.723 0.000 2.090 47 I HA -0.206 3.964 4.170 0.000 0.000 0.236 47 I C 2.314 178.325 176.117 -0.176 0.000 1.064 47 I CA 1.023 62.057 61.300 -0.443 0.000 1.324 47 I CB -1.190 36.529 38.000 -0.469 0.000 1.044 47 I HN 0.139 nan 8.210 nan 0.000 0.399 48 L N 0.814 121.911 121.223 -0.210 0.000 2.042 48 L HA -0.134 4.206 4.340 0.000 0.000 0.210 48 L C -0.334 176.481 176.870 -0.093 0.000 1.076 48 L CA 2.320 56.989 54.840 -0.285 0.000 0.749 48 L CB -2.266 39.348 42.059 -0.742 0.000 0.893 48 L HN 0.167 nan 8.230 nan 0.000 0.432 49 P HA 0.013 nan 4.420 nan 0.000 0.231 49 P C 1.453 178.788 177.300 0.059 0.000 1.168 49 P CA 1.059 64.228 63.100 0.115 0.000 0.779 49 P CB -0.053 31.668 31.700 0.035 0.000 0.844 50 G N -1.712 107.064 108.800 -0.041 0.000 2.650 50 G HA2 -0.181 3.779 3.960 0.000 0.000 0.214 50 G HA3 -0.181 3.779 3.960 0.000 0.000 0.214 50 G C 1.033 175.906 174.900 -0.045 0.000 1.136 50 G CA -0.026 45.045 45.100 -0.049 0.000 0.789 50 G HN 0.146 nan 8.290 nan 0.000 0.536 51 F N 1.641 121.583 119.950 -0.014 0.000 2.293 51 F HA 0.109 4.637 4.527 0.000 0.000 0.300 51 F C 2.816 178.646 175.800 0.050 0.000 1.086 51 F CA 0.781 58.789 58.000 0.013 0.000 1.375 51 F CB 0.110 39.107 39.000 -0.005 0.000 1.045 51 F HN 0.226 nan 8.300 nan 0.000 0.516 52 A N -0.267 122.692 122.820 0.232 0.000 1.969 52 A HA -0.045 4.275 4.320 0.000 0.000 0.218 52 A C 2.414 180.060 177.584 0.104 0.000 1.169 52 A CA 1.613 53.746 52.037 0.160 0.000 0.635 52 A CB -1.392 17.689 19.000 0.136 0.000 0.810 52 A HN 0.357 nan 8.150 nan 0.000 0.445 53 G N -1.635 107.213 108.800 0.080 0.000 2.985 53 G HA2 0.220 4.180 3.960 0.000 0.000 0.209 53 G HA3 0.220 4.180 3.960 0.000 0.000 0.209 53 G C 0.408 175.323 174.900 0.024 0.000 1.165 53 G CA 0.323 45.454 45.100 0.052 0.000 0.776 53 G HN 0.452 nan 8.290 nan 0.000 0.541 54 C N 0.222 119.537 119.300 0.025 0.000 2.604 54 C HA 0.279 4.739 4.460 0.000 0.000 0.396 54 C C 1.607 176.579 174.990 -0.030 0.000 1.282 54 C CA -0.249 58.766 59.018 -0.005 0.000 2.292 54 C CB 1.213 28.968 27.740 0.026 0.000 2.633 54 C HN 0.565 nan 8.230 nan 0.000 0.620 55 Q N -0.231 119.484 119.800 -0.143 0.000 2.378 55 Q HA 0.077 4.417 4.340 0.000 0.000 0.216 55 Q C 0.646 176.326 176.000 -0.533 0.000 0.892 55 Q CA 0.832 56.427 55.803 -0.347 0.000 0.931 55 Q CB 0.359 28.798 28.738 -0.499 0.000 1.086 55 Q HN 0.776 nan 8.270 nan 0.000 0.528 56 H N -1.482 117.642 119.070 0.089 0.000 3.680 56 H HA 0.320 4.877 4.556 0.000 0.000 0.260 56 H C -0.023 175.431 175.328 0.210 0.000 1.183 56 H CA -0.050 56.066 56.048 0.114 0.000 1.159 56 H CB 1.144 30.938 29.762 0.053 0.000 1.567 56 H HN -0.059 nan 8.280 nan 0.000 0.648 57 S N 1.718 117.624 115.700 0.342 0.000 2.593 57 S HA 0.656 5.127 4.470 0.000 0.000 0.297 57 S C 0.393 175.328 174.600 0.558 0.000 1.112 57 S CA -0.880 57.641 58.200 0.535 0.000 1.043 57 S CB 2.583 66.160 63.200 0.628 0.000 1.054 57 S HN 0.447 nan 8.310 nan 0.000 0.516 58 R N 0.429 121.275 120.500 0.577 0.000 2.774 58 R HA 0.582 4.922 4.340 0.000 0.000 0.272 58 R C -1.792 174.493 176.300 -0.024 0.000 1.000 58 R CA -0.843 55.420 56.100 0.272 0.000 0.906 58 R CB 0.758 31.153 30.300 0.158 0.000 1.227 58 R HN 0.585 nan 8.270 nan 0.000 0.468 59 I N 2.519 122.842 120.570 -0.412 0.000 2.312 59 I HA 0.114 4.284 4.170 0.000 0.000 0.291 59 I C 0.657 176.670 176.117 -0.173 0.000 1.031 59 I CA -0.084 60.901 61.300 -0.525 0.000 1.293 59 I CB 1.688 39.312 38.000 -0.627 0.000 1.403 59 I HN 0.849 nan 8.210 nan 0.000 0.484 60 E N 5.292 125.446 120.200 -0.078 0.000 2.206 60 E HA 0.310 4.660 4.350 0.000 0.000 0.195 60 E C 0.087 176.685 176.600 -0.004 0.000 0.935 60 E CA 0.411 56.794 56.400 -0.028 0.000 0.875 60 E CB 0.595 30.282 29.700 -0.021 0.000 0.841 60 E HN 0.709 nan 8.360 nan 0.000 0.477 61 A N -0.302 122.520 122.820 0.005 0.000 2.569 61 A HA 0.722 5.042 4.320 0.000 0.000 0.290 61 A C -1.652 175.955 177.584 0.038 0.000 1.136 61 A CA -0.766 51.306 52.037 0.058 0.000 0.710 61 A CB 1.065 20.135 19.000 0.117 0.000 1.303 61 A HN 0.106 nan 8.150 nan 0.000 0.413 62 L N 0.290 121.563 121.223 0.084 0.000 2.408 62 L HA 0.681 5.021 4.340 0.000 0.000 0.268 62 L C -1.219 175.711 176.870 0.101 0.000 0.986 62 L CA -1.020 53.848 54.840 0.046 0.000 0.820 62 L CB 2.183 44.246 42.059 0.006 0.000 1.303 62 L HN 0.419 nan 8.230 nan 0.000 0.411 63 V N 1.381 121.326 119.914 0.052 0.000 2.444 63 V HA 0.696 4.817 4.120 0.000 0.000 0.294 63 V C -0.298 175.726 176.094 -0.117 0.000 1.022 63 V CA -0.305 62.021 62.300 0.042 0.000 0.850 63 V CB 1.652 33.546 31.823 0.118 0.000 0.992 63 V HN 0.827 nan 8.190 nan 0.000 0.426 64 S N 2.944 118.480 115.700 -0.274 0.000 2.570 64 S HA 0.669 5.139 4.470 0.000 0.000 0.270 64 S C 0.666 174.891 174.600 -0.625 0.000 1.149 64 S CA 0.220 58.193 58.200 -0.379 0.000 0.837 64 S CB 2.014 65.121 63.200 -0.154 0.000 1.124 64 S HN 0.956 nan 8.310 nan 0.000 0.465 65 G N 1.662 110.134 108.800 -0.548 0.000 3.088 65 G HA2 0.159 4.119 3.960 0.000 0.000 0.217 65 G HA3 0.159 4.119 3.960 0.000 0.000 0.217 65 G C 0.131 174.972 174.900 -0.099 0.000 1.159 65 G CA -0.179 44.725 45.100 -0.326 0.000 0.760 65 G HN 0.577 nan 8.290 nan 0.000 0.550 66 N N 0.589 119.238 118.700 -0.085 0.000 2.524 66 N HA 0.432 5.172 4.740 0.000 0.000 0.261 66 N C 1.081 176.563 175.510 -0.047 0.000 0.998 66 N CA 0.027 53.055 53.050 -0.037 0.000 0.915 66 N CB 1.704 40.184 38.487 -0.011 0.000 1.187 66 N HN -0.058 nan 8.380 nan 0.000 0.507 67 A N 3.383 126.178 122.820 -0.042 0.000 1.930 67 A HA -0.101 4.219 4.320 0.000 0.000 0.217 67 A C 1.675 179.244 177.584 -0.026 0.000 1.175 67 A CA 1.408 53.422 52.037 -0.039 0.000 0.627 67 A CB -0.100 18.879 19.000 -0.035 0.000 0.815 67 A HN 0.680 nan 8.150 nan 0.000 0.443 68 E N -0.333 119.856 120.200 -0.017 0.000 2.107 68 E HA -0.095 4.255 4.350 0.000 0.000 0.191 68 E C 2.010 178.606 176.600 -0.006 0.000 0.982 68 E CA 1.344 57.738 56.400 -0.010 0.000 0.809 68 E CB -0.118 29.578 29.700 -0.006 0.000 0.756 68 E HN 0.692 nan 8.360 nan 0.000 0.459 69 K N 0.414 120.811 120.400 -0.006 0.000 2.062 69 K HA -0.029 4.292 4.320 0.000 0.000 0.205 69 K C 2.043 178.642 176.600 -0.001 0.000 1.051 69 K CA 1.148 57.435 56.287 -0.000 0.000 0.941 69 K CB -0.106 32.394 32.500 0.001 0.000 0.719 69 K HN 0.125 nan 8.250 nan 0.000 0.440 70 A N 1.005 123.817 122.820 -0.014 0.000 1.933 70 A HA -0.148 4.172 4.320 0.000 0.000 0.218 70 A C 2.263 179.844 177.584 -0.004 0.000 1.175 70 A CA 2.254 54.282 52.037 -0.015 0.000 0.628 70 A CB -0.806 18.173 19.000 -0.034 0.000 0.814 70 A HN 0.468 nan 8.150 nan 0.000 0.444 71 K N -0.081 120.315 120.400 -0.007 0.000 2.155 71 K HA 0.143 4.463 4.320 0.000 0.000 0.203 71 K C 1.808 178.411 176.600 0.004 0.000 1.052 71 K CA 1.364 57.648 56.287 -0.005 0.000 0.948 71 K CB -0.838 31.655 32.500 -0.012 0.000 0.728 71 K HN 0.557 nan 8.250 nan 0.000 0.448 72 I N 0.228 120.803 120.570 0.008 0.000 2.233 72 I HA -0.190 3.980 4.170 0.000 0.000 0.243 72 I C 2.302 178.439 176.117 0.033 0.000 1.093 72 I CA 0.791 62.099 61.300 0.013 0.000 1.380 72 I CB 0.090 38.097 38.000 0.012 0.000 1.067 72 I HN 0.113 nan 8.210 nan 0.000 0.413 73 V N 0.959 120.906 119.914 0.055 0.000 2.407 73 V HA -0.270 3.851 4.120 0.000 0.000 0.248 73 V C 2.632 178.822 176.094 0.160 0.000 1.055 73 V CA 1.899 64.273 62.300 0.123 0.000 1.049 73 V CB -0.924 30.947 31.823 0.081 0.000 0.662 73 V HN 0.483 nan 8.190 nan 0.000 0.455 74 A N -0.088 122.778 122.820 0.078 0.000 1.930 74 A HA -0.045 4.276 4.320 0.000 0.000 0.217 74 A C 2.389 180.005 177.584 0.054 0.000 1.175 74 A CA 1.860 53.934 52.037 0.063 0.000 0.627 74 A CB -0.609 18.407 19.000 0.025 0.000 0.815 74 A HN 0.550 nan 8.150 nan 0.000 0.443 75 A N -0.462 122.375 122.820 0.029 0.000 1.929 75 A HA -0.091 4.229 4.320 0.000 0.000 0.216 75 A C 1.914 179.482 177.584 -0.028 0.000 1.176 75 A CA 1.539 53.576 52.037 0.000 0.000 0.628 75 A CB -0.381 18.614 19.000 -0.008 0.000 0.816 75 A HN 0.602 nan 8.150 nan 0.000 0.444 76 E N -1.750 118.429 120.200 -0.035 0.000 2.107 76 E HA -0.123 4.228 4.350 0.000 0.000 0.191 76 E C 0.821 177.210 176.600 -0.351 0.000 0.982 76 E CA 1.069 57.361 56.400 -0.180 0.000 0.809 76 E CB -0.107 29.494 29.700 -0.164 0.000 0.756 76 E HN 0.802 nan 8.360 nan 0.000 0.459 77 Y N -0.921 119.360 120.300 -0.031 0.000 2.485 77 Y HA 0.252 4.802 4.550 0.000 0.000 0.260 77 Y C 1.232 177.109 175.900 -0.039 0.000 1.173 77 Y CA 0.285 58.361 58.100 -0.039 0.000 1.252 77 Y CB 1.306 39.730 38.460 -0.061 0.000 1.123 77 Y HN 0.066 nan 8.280 nan 0.000 0.524 78 G N 0.705 109.536 108.800 0.051 0.000 2.176 78 G HA2 -0.265 3.695 3.960 0.000 0.000 0.252 78 G HA3 -0.265 3.695 3.960 0.000 0.000 0.252 78 G C -0.157 174.761 174.900 0.030 0.000 1.024 78 G CA 0.277 45.393 45.100 0.027 0.000 0.755 78 G HN 0.130 nan 8.290 nan 0.000 0.507 79 V N 0.458 120.395 119.914 0.038 0.000 2.607 79 V HA 0.387 4.507 4.120 0.000 0.000 0.289 79 V C 0.786 176.888 176.094 0.012 0.000 1.053 79 V CA -0.921 61.391 62.300 0.020 0.000 0.996 79 V CB 1.730 33.564 31.823 0.018 0.000 0.995 79 V HN 0.356 nan 8.190 nan 0.000 0.476 80 D N 5.483 125.887 120.400 0.007 0.000 2.425 80 D HA 0.123 4.763 4.640 0.000 0.000 0.247 80 D C -1.485 174.811 176.300 -0.008 0.000 1.147 80 D CA -1.527 52.471 54.000 -0.002 0.000 0.879 80 D CB 2.005 42.804 40.800 -0.003 0.000 1.179 80 D HN 0.249 nan 8.370 nan 0.000 0.456 81 P HA -0.084 nan 4.420 nan 0.000 0.223 81 P C 1.133 178.399 177.300 -0.057 0.000 1.151 81 P CA 0.953 64.035 63.100 -0.030 0.000 0.787 81 P CB 0.151 31.834 31.700 -0.028 0.000 0.788 82 R N 1.281 121.745 120.500 -0.061 0.000 2.189 82 R HA -0.012 4.329 4.340 0.000 0.000 0.218 82 R C 1.833 178.050 176.300 -0.138 0.000 1.074 82 R CA 1.109 57.152 56.100 -0.096 0.000 0.991 82 R CB -1.307 28.952 30.300 -0.068 0.000 0.883 82 R HN 0.248 nan 8.270 nan 0.000 0.457 83 K N 0.360 120.722 120.400 -0.063 0.000 2.469 83 K HA 0.290 4.610 4.320 0.000 0.000 0.201 83 K C -0.378 176.265 176.600 0.072 0.000 1.028 83 K CA -0.019 56.277 56.287 0.015 0.000 1.170 83 K CB 0.080 32.631 32.500 0.085 0.000 0.874 83 K HN 0.381 nan 8.250 nan 0.000 0.507 84 I N 1.416 121.955 120.570 -0.051 0.000 2.331 84 I HA 0.188 4.359 4.170 0.000 0.000 0.292 84 I C -0.389 175.701 176.117 -0.046 0.000 0.998 84 I CA -0.715 60.594 61.300 0.015 0.000 1.267 84 I CB 0.467 38.450 38.000 -0.029 0.000 1.386 84 I HN -0.065 nan 8.210 nan 0.000 0.476 85 Y N 4.119 124.404 120.300 -0.024 0.000 2.621 85 Y HA 0.409 4.959 4.550 0.000 0.000 0.334 85 Y C 0.186 176.045 175.900 -0.068 0.000 1.074 85 Y CA -0.977 57.118 58.100 -0.007 0.000 1.149 85 Y CB 1.269 39.767 38.460 0.064 0.000 1.302 85 Y HN 0.547 nan 8.280 nan 0.000 0.501 86 D N -1.392 119.080 120.400 0.120 0.000 2.553 86 D HA 0.111 4.751 4.640 0.000 0.000 0.249 86 D C -0.270 176.052 176.300 0.037 0.000 1.062 86 D CA -0.547 53.391 54.000 -0.103 0.000 1.085 86 D CB 0.939 41.682 40.800 -0.095 0.000 1.350 86 D HN 0.487 nan 8.370 nan 0.000 0.575 87 Y N 0.059 120.463 120.300 0.173 0.000 2.421 87 Y HA -0.128 4.422 4.550 0.000 0.000 0.292 87 Y C 2.844 178.911 175.900 0.278 0.000 1.136 87 Y CA 1.202 59.453 58.100 0.252 0.000 1.255 87 Y CB -0.636 37.944 38.460 0.200 0.000 0.991 87 Y HN 0.452 nan 8.280 nan 0.000 0.552 88 S N 0.392 116.275 115.700 0.305 0.000 2.388 88 S HA -0.107 4.363 4.470 0.000 0.000 0.223 88 S C 1.539 176.269 174.600 0.218 0.000 1.034 88 S CA 0.756 59.088 58.200 0.219 0.000 0.963 88 S CB -0.673 62.612 63.200 0.142 0.000 0.827 88 S HN 0.570 nan 8.310 nan 0.000 0.481 89 N N 0.874 119.712 118.700 0.229 0.000 2.314 89 N HA 0.031 4.771 4.740 0.000 0.000 0.200 89 N C 0.985 176.702 175.510 0.345 0.000 1.135 89 N CA -0.239 52.949 53.050 0.230 0.000 0.835 89 N CB -0.855 37.723 38.487 0.151 0.000 0.989 89 N HN 0.412 nan 8.380 nan 0.000 0.478 90 F N 2.502 122.584 119.950 0.220 0.000 2.115 90 F HA -0.212 4.315 4.527 0.001 0.000 0.300 90 F C 0.680 176.507 175.800 0.044 0.000 1.092 90 F CA 1.834 59.931 58.000 0.163 0.000 1.245 90 F CB -0.340 38.830 39.000 0.283 0.000 0.995 90 F HN 0.021 nan 8.300 nan 0.000 0.481 91 D N 0.164 120.478 120.400 -0.144 0.000 2.310 91 D HA -0.039 4.601 4.640 0.000 0.000 0.212 91 D C 2.045 178.241 176.300 -0.174 0.000 0.965 91 D CA 1.347 55.197 54.000 -0.249 0.000 0.879 91 D CB -0.482 40.274 40.800 -0.074 0.000 0.921 91 D HN 0.452 nan 8.370 nan 0.000 0.510 92 K N 1.337 121.718 120.400 -0.032 0.000 2.555 92 K HA 0.112 4.432 4.320 0.000 0.000 0.193 92 K C 1.685 178.339 176.600 0.089 0.000 1.032 92 K CA 0.611 56.943 56.287 0.076 0.000 1.004 92 K CB -1.298 31.306 32.500 0.172 0.000 0.804 92 K HN 0.606 nan 8.250 nan 0.000 0.496 93 I N -4.086 116.357 120.570 -0.212 0.000 3.111 93 I HA 0.176 4.346 4.170 0.000 0.000 0.272 93 I C 2.310 178.302 176.117 -0.208 0.000 1.268 93 I CA 0.843 61.935 61.300 -0.346 0.000 1.467 93 I CB -0.077 37.515 38.000 -0.680 0.000 1.087 93 I HN 0.109 nan 8.210 nan 0.000 0.467 94 A N 1.961 124.673 122.820 -0.180 0.000 2.015 94 A HA -0.076 4.244 4.320 0.000 0.000 0.219 94 A C 2.535 180.075 177.584 -0.074 0.000 1.163 94 A CA 1.966 53.925 52.037 -0.129 0.000 0.646 94 A CB -0.665 18.265 19.000 -0.117 0.000 0.806 94 A HN 0.527 nan 8.150 nan 0.000 0.448 95 K N -0.318 120.057 120.400 -0.042 0.000 2.228 95 K HA -0.016 4.304 4.320 0.000 0.000 0.202 95 K C 0.635 177.228 176.600 -0.011 0.000 1.051 95 K CA 1.035 57.312 56.287 -0.016 0.000 0.960 95 K CB -0.377 32.127 32.500 0.007 0.000 0.743 95 K HN 0.472 nan 8.250 nan 0.000 0.458 96 D N 0.305 120.699 120.400 -0.009 0.000 2.316 96 D HA 0.149 4.790 4.640 0.000 0.000 0.245 96 D C -1.987 174.286 176.300 -0.045 0.000 1.171 96 D CA -2.170 51.826 54.000 -0.007 0.000 0.856 96 D CB 1.974 42.789 40.800 0.025 0.000 1.090 96 D HN 0.083 nan 8.370 nan 0.000 0.476 97 P HA 0.098 nan 4.420 nan 0.000 0.261 97 P C 0.678 177.940 177.300 -0.063 0.000 1.268 97 P CA 0.062 63.130 63.100 -0.053 0.000 0.833 97 P CB 0.628 32.307 31.700 -0.036 0.000 1.231 98 K N -0.117 120.250 120.400 -0.055 0.000 2.400 98 K HA 0.196 4.517 4.320 0.000 0.000 0.194 98 K C 0.875 177.412 176.600 -0.104 0.000 1.033 98 K CA 0.172 56.422 56.287 -0.062 0.000 1.021 98 K CB 0.308 32.789 32.500 -0.031 0.000 0.808 98 K HN 0.310 nan 8.250 nan 0.000 0.505 99 I N 2.382 122.881 120.570 -0.118 0.000 2.301 99 I HA 0.014 4.184 4.170 0.000 0.000 0.292 99 I C 0.729 176.705 176.117 -0.236 0.000 1.046 99 I CA -0.083 61.120 61.300 -0.162 0.000 1.282 99 I CB 0.901 38.815 38.000 -0.142 0.000 1.409 99 I HN -0.020 nan 8.210 nan 0.000 0.484 100 D N 5.116 125.276 120.400 -0.399 0.000 2.262 100 D HA 0.156 4.796 4.640 0.000 0.000 0.212 100 D C 0.667 176.739 176.300 -0.379 0.000 0.964 100 D CA 0.654 54.354 54.000 -0.499 0.000 0.875 100 D CB 0.767 40.912 40.800 -1.092 0.000 0.996 100 D HN 0.568 nan 8.370 nan 0.000 0.497 101 A N 0.360 122.890 122.820 -0.482 0.000 2.527 101 A HA 0.595 4.915 4.320 0.000 0.000 0.293 101 A C -1.139 176.421 177.584 -0.040 0.000 1.117 101 A CA -0.495 51.421 52.037 -0.201 0.000 0.723 101 A CB 2.189 21.086 19.000 -0.172 0.000 1.313 101 A HN -0.074 nan 8.150 nan 0.000 0.411 102 V N 1.119 121.094 119.914 0.101 0.000 2.540 102 V HA 0.427 4.547 4.120 0.000 0.000 0.302 102 V C -1.553 174.749 176.094 0.346 0.000 1.035 102 V CA -0.453 61.971 62.300 0.206 0.000 0.873 102 V CB 1.676 33.580 31.823 0.136 0.000 0.992 102 V HN 0.758 nan 8.190 nan 0.000 0.428 103 Y N 5.853 126.301 120.300 0.247 0.000 2.356 103 Y HA 0.585 5.135 4.550 0.001 0.000 0.334 103 Y C -0.221 175.705 175.900 0.044 0.000 0.958 103 Y CA -1.885 56.315 58.100 0.166 0.000 1.196 103 Y CB 1.273 39.819 38.460 0.144 0.000 1.137 103 Y HN 0.524 nan 8.280 nan 0.000 0.485 104 I N 7.781 128.507 120.570 0.260 0.000 2.301 104 I HA 0.218 4.388 4.170 0.000 0.000 0.292 104 I C 0.186 176.225 176.117 -0.131 0.000 1.046 104 I CA 0.173 61.459 61.300 -0.022 0.000 1.282 104 I CB 0.561 38.502 38.000 -0.099 0.000 1.409 104 I HN 0.473 nan 8.210 nan 0.000 0.484 105 I N 7.269 127.721 120.570 -0.195 0.000 3.266 105 I HA 0.292 4.462 4.170 0.000 0.000 0.346 105 I C -0.016 176.037 176.117 -0.107 0.000 1.458 105 I CA -0.054 61.150 61.300 -0.160 0.000 0.997 105 I CB -0.289 37.567 38.000 -0.239 0.000 1.733 105 I HN 0.433 nan 8.210 nan 0.000 0.507 106 L N 2.115 123.266 121.223 -0.122 0.000 2.440 106 L HA 0.590 4.930 4.340 0.000 0.000 0.262 106 L C -2.154 174.586 176.870 -0.217 0.000 1.072 106 L CA -1.864 52.854 54.840 -0.203 0.000 0.798 106 L CB 0.893 42.783 42.059 -0.283 0.000 1.307 106 L HN -0.044 nan 8.230 nan 0.000 0.475 107 P HA 0.138 nan 4.420 nan 0.000 0.275 107 P C -0.333 176.477 177.300 -0.817 0.000 1.228 107 P CA -0.287 62.044 63.100 -1.281 0.000 0.786 107 P CB 0.431 31.213 31.700 -1.530 0.000 0.927 108 N N 1.086 119.287 118.700 -0.832 0.000 2.139 108 N HA -0.219 4.521 4.740 0.000 0.000 0.199 108 N C 1.504 176.681 175.510 -0.556 0.000 1.003 108 N CA 2.233 54.779 53.050 -0.839 0.000 0.892 108 N CB -1.053 37.271 38.487 -0.273 0.000 1.039 108 N HN 0.515 nan 8.380 nan 0.000 0.461 109 S N -0.725 114.788 115.700 -0.312 0.000 2.489 109 S HA 0.067 4.537 4.470 0.000 0.000 0.228 109 S C 1.456 175.990 174.600 -0.110 0.000 0.995 109 S CA 0.229 58.334 58.200 -0.158 0.000 0.934 109 S CB 0.021 63.161 63.200 -0.100 0.000 0.771 109 S HN 0.066 nan 8.310 nan 0.000 0.522 110 L N 1.135 122.274 121.223 -0.140 0.000 2.640 110 L HA 0.394 4.734 4.340 0.000 0.000 0.230 110 L C 1.799 178.756 176.870 0.145 0.000 1.123 110 L CA 0.365 55.198 54.840 -0.012 0.000 0.900 110 L CB -1.112 40.871 42.059 -0.126 0.000 1.146 110 L HN 0.440 nan 8.230 nan 0.000 0.484 111 H N -0.958 118.096 119.070 -0.027 0.000 2.326 111 H HA -0.086 4.470 4.556 0.000 0.000 0.301 111 H C 2.094 177.460 175.328 0.064 0.000 1.081 111 H CA 0.955 57.009 56.048 0.009 0.000 1.334 111 H CB 0.490 30.255 29.762 0.004 0.000 1.385 111 H HN 0.399 nan 8.280 nan 0.000 0.504 112 A N 1.166 124.099 122.820 0.190 0.000 1.902 112 A HA -0.235 4.085 4.320 0.000 0.000 0.217 112 A C 2.214 179.855 177.584 0.096 0.000 1.181 112 A CA 1.843 53.958 52.037 0.131 0.000 0.623 112 A CB -0.506 18.548 19.000 0.090 0.000 0.818 112 A HN 0.568 nan 8.150 nan 0.000 0.443 113 E N -1.192 119.041 120.200 0.055 0.000 2.051 113 E HA -0.200 4.150 4.350 0.000 0.000 0.192 113 E C 1.614 178.115 176.600 -0.165 0.000 0.991 113 E CA 1.435 57.791 56.400 -0.072 0.000 0.799 113 E CB -0.276 29.334 29.700 -0.150 0.000 0.748 113 E HN 0.597 nan 8.360 nan 0.000 0.449 114 F N 0.395 120.297 119.950 -0.080 0.000 2.456 114 F HA 0.099 4.626 4.527 0.000 0.000 0.298 114 F C 2.259 178.042 175.800 -0.028 0.000 1.104 114 F CA 0.737 58.646 58.000 -0.151 0.000 1.435 114 F CB -0.104 38.673 39.000 -0.371 0.000 1.078 114 F HN 0.145 nan 8.300 nan 0.000 0.546 115 A N 0.291 123.183 122.820 0.121 0.000 1.872 115 A HA -0.080 4.241 4.320 0.000 0.000 0.214 115 A C 2.182 179.755 177.584 -0.017 0.000 1.187 115 A CA 1.236 53.278 52.037 0.008 0.000 0.614 115 A CB -0.915 18.145 19.000 0.099 0.000 0.826 115 A HN 0.321 nan 8.150 nan 0.000 0.442 116 I N -0.842 119.813 120.570 0.141 0.000 2.286 116 I HA -0.250 3.920 4.170 0.000 0.000 0.248 116 I C 2.763 178.966 176.117 0.143 0.000 1.115 116 I CA 1.252 62.674 61.300 0.205 0.000 1.392 116 I CB -0.209 37.871 38.000 0.132 0.000 1.065 116 I HN 0.268 nan 8.210 nan 0.000 0.418 117 R N 0.277 120.836 120.500 0.100 0.000 2.115 117 R HA -0.075 4.266 4.340 0.000 0.000 0.230 117 R C 2.350 178.722 176.300 0.121 0.000 1.111 117 R CA 1.305 57.484 56.100 0.132 0.000 0.976 117 R CB -0.287 30.133 30.300 0.201 0.000 0.870 117 R HN 0.352 nan 8.270 nan 0.000 0.445 118 A N 0.061 122.958 122.820 0.128 0.000 1.968 118 A HA -0.082 4.238 4.320 0.000 0.000 0.217 118 A C 1.634 179.127 177.584 -0.152 0.000 1.169 118 A CA 0.875 52.882 52.037 -0.051 0.000 0.638 118 A CB -0.322 18.657 19.000 -0.036 0.000 0.812 118 A HN 0.161 nan 8.150 nan 0.000 0.446 119 F N 0.499 120.473 119.950 0.039 0.000 2.259 119 F HA -0.003 4.524 4.527 0.001 0.000 0.298 119 F C 2.183 177.965 175.800 -0.029 0.000 1.088 119 F CA 1.183 59.182 58.000 -0.002 0.000 1.358 119 F CB -0.164 38.847 39.000 0.018 0.000 1.040 119 F HN 0.150 nan 8.300 nan 0.000 0.505 120 K N -0.398 120.081 120.400 0.131 0.000 2.296 120 K HA 0.089 4.409 4.320 0.000 0.000 0.200 120 K C 1.861 178.455 176.600 -0.010 0.000 1.048 120 K CA 0.882 57.200 56.287 0.052 0.000 0.966 120 K CB -0.195 32.327 32.500 0.037 0.000 0.754 120 K HN 0.156 nan 8.250 nan 0.000 0.466 121 A N 0.709 123.495 122.820 -0.057 0.000 2.251 121 A HA 0.214 4.534 4.320 0.000 0.000 0.209 121 A C 1.122 178.643 177.584 -0.105 0.000 1.187 121 A CA 0.613 52.578 52.037 -0.121 0.000 0.823 121 A CB -0.204 18.652 19.000 -0.240 0.000 0.846 121 A HN 0.348 nan 8.150 nan 0.000 0.486 122 G N -0.070 108.695 108.800 -0.058 0.000 2.225 122 G HA2 -0.204 3.756 3.960 0.000 0.000 0.264 122 G HA3 -0.204 3.756 3.960 0.000 0.000 0.264 122 G C -0.143 174.676 174.900 -0.135 0.000 1.060 122 G CA 0.448 45.506 45.100 -0.069 0.000 0.833 122 G HN 0.401 nan 8.290 nan 0.000 0.498 123 K N -0.403 119.918 120.400 -0.133 0.000 2.295 123 K HA 0.591 4.911 4.320 0.000 0.000 0.239 123 K C 0.055 176.551 176.600 -0.173 0.000 0.991 123 K CA -0.954 55.217 56.287 -0.193 0.000 0.845 123 K CB 1.067 33.466 32.500 -0.169 0.000 1.197 123 K HN 0.419 nan 8.250 nan 0.000 0.441 124 H N -0.771 118.315 119.070 0.026 0.000 2.505 124 H HA 0.368 4.924 4.556 0.000 0.000 0.351 124 H C -0.387 174.946 175.328 0.008 0.000 1.151 124 H CA -0.459 55.667 56.048 0.131 0.000 1.339 124 H CB 1.142 31.009 29.762 0.176 0.000 1.483 124 H HN 0.010 nan 8.280 nan 0.000 0.558 125 V N 3.287 123.297 119.914 0.159 0.000 2.487 125 V HA 0.188 4.308 4.120 0.000 0.000 0.298 125 V C -0.429 175.744 176.094 0.133 0.000 1.028 125 V CA -0.759 61.545 62.300 0.008 0.000 0.860 125 V CB 1.479 33.091 31.823 -0.353 0.000 0.991 125 V HN 0.664 nan 8.190 nan 0.000 0.427 126 M N 5.892 125.567 119.600 0.124 0.000 2.149 126 M HA 0.628 5.109 4.480 0.000 0.000 0.342 126 M C -0.884 175.460 176.300 0.072 0.000 1.068 126 M CA 0.209 55.521 55.300 0.020 0.000 0.991 126 M CB 1.002 33.466 32.600 -0.227 0.000 1.596 126 M HN 0.774 nan 8.290 nan 0.000 0.439 127 C N 4.644 123.977 119.300 0.055 0.000 2.507 127 C HA 0.650 5.111 4.460 0.000 0.000 0.319 127 C C -0.060 174.938 174.990 0.014 0.000 1.208 127 C CA -0.551 58.480 59.018 0.022 0.000 1.619 127 C CB 1.477 29.207 27.740 -0.017 0.000 2.230 127 C HN 0.893 nan 8.230 nan 0.000 0.492 128 E N 2.075 122.238 120.200 -0.061 0.000 2.371 128 E HA 0.268 4.619 4.350 0.000 0.000 0.257 128 E C -0.324 176.275 176.600 -0.001 0.000 1.134 128 E CA -0.009 56.408 56.400 0.028 0.000 0.919 128 E CB 0.938 30.694 29.700 0.093 0.000 1.025 128 E HN 0.738 nan 8.360 nan 0.000 0.438 129 K N 1.351 121.716 120.400 -0.059 0.000 2.185 129 K HA 0.428 4.749 4.320 0.000 0.000 0.271 129 K C -2.328 174.320 176.600 0.081 0.000 1.013 129 K CA -1.429 54.778 56.287 -0.134 0.000 0.943 129 K CB 0.137 32.392 32.500 -0.409 0.000 0.998 129 K HN 0.083 nan 8.250 nan 0.000 0.468 130 P HA 0.040 nan 4.420 nan 0.000 0.286 130 P C 0.389 177.778 177.300 0.148 0.000 1.261 130 P CA -0.682 62.446 63.100 0.046 0.000 0.821 130 P CB 1.222 32.947 31.700 0.042 0.000 1.013 131 M N 1.378 121.051 119.600 0.121 0.000 2.147 131 M HA -0.239 4.241 4.480 0.000 0.000 0.253 131 M C 0.520 176.960 176.300 0.234 0.000 1.075 131 M CA 2.494 57.899 55.300 0.174 0.000 1.085 131 M CB -0.224 32.452 32.600 0.128 0.000 1.305 131 M HN 0.591 nan 8.290 nan 0.000 0.409 132 A N -2.275 120.620 122.820 0.125 0.000 2.493 132 A HA 0.436 4.756 4.320 0.000 0.000 0.300 132 A C 0.367 177.961 177.584 0.018 0.000 1.152 132 A CA -0.003 52.073 52.037 0.066 0.000 0.643 132 A CB 0.160 19.205 19.000 0.075 0.000 1.316 132 A HN 0.353 nan 8.150 nan 0.000 0.469 133 T N -1.897 112.657 114.554 -0.001 0.000 3.069 133 T HA 0.451 4.801 4.350 0.000 0.000 0.252 133 T C 0.570 175.282 174.700 0.020 0.000 1.053 133 T CA 0.889 62.995 62.100 0.010 0.000 0.964 133 T CB -0.624 68.242 68.868 -0.004 0.000 1.005 133 T HN 1.938 nan 8.240 nan 0.000 0.532 134 S N -0.553 115.156 115.700 0.015 0.000 2.588 134 S HA 0.541 5.012 4.470 0.000 0.000 0.275 134 S C 0.694 175.294 174.600 0.000 0.000 1.130 134 S CA -0.570 57.635 58.200 0.008 0.000 0.855 134 S CB 1.716 64.918 63.200 0.002 0.000 1.116 134 S HN -0.094 nan 8.310 nan 0.000 0.472 135 V N 1.978 121.879 119.914 -0.021 0.000 2.548 135 V HA 0.010 4.130 4.120 0.000 0.000 0.249 135 V C 2.919 178.992 176.094 -0.035 0.000 1.055 135 V CA 2.167 64.440 62.300 -0.046 0.000 1.065 135 V CB -1.466 30.300 31.823 -0.095 0.000 0.681 135 V HN 0.988 nan 8.190 nan 0.000 0.462 136 A N -0.240 122.565 122.820 -0.026 0.000 1.969 136 A HA -0.202 4.119 4.320 0.000 0.000 0.218 136 A C 1.971 179.556 177.584 0.001 0.000 1.169 136 A CA 1.791 53.817 52.037 -0.017 0.000 0.635 136 A CB -0.470 18.521 19.000 -0.016 0.000 0.810 136 A HN 0.491 nan 8.150 nan 0.000 0.445 137 D N -0.831 119.575 120.400 0.011 0.000 2.183 137 D HA -0.068 4.572 4.640 0.000 0.000 0.203 137 D C 1.892 178.222 176.300 0.049 0.000 0.969 137 D CA 0.855 54.873 54.000 0.030 0.000 0.842 137 D CB -0.381 40.438 40.800 0.032 0.000 0.957 137 D HN 0.422 nan 8.370 nan 0.000 0.484 138 C N 0.192 119.517 119.300 0.041 0.000 2.446 138 C HA -0.076 4.384 4.460 0.000 0.000 0.277 138 C C 2.620 177.639 174.990 0.048 0.000 1.275 138 C CA 0.402 59.453 59.018 0.055 0.000 1.727 138 C CB -0.570 27.191 27.740 0.036 0.000 2.010 138 C HN 0.297 nan 8.230 nan 0.000 0.486 139 Q N 0.915 120.727 119.800 0.021 0.000 2.119 139 Q HA -0.071 4.269 4.340 0.000 0.000 0.201 139 Q C 2.317 178.327 176.000 0.017 0.000 0.972 139 Q CA 1.582 57.391 55.803 0.010 0.000 0.847 139 Q CB -0.355 28.377 28.738 -0.010 0.000 0.903 139 Q HN 0.532 nan 8.270 nan 0.000 0.433 140 R N -0.933 119.583 120.500 0.026 0.000 2.096 140 R HA -0.051 4.289 4.340 0.000 0.000 0.235 140 R C 2.318 178.651 176.300 0.055 0.000 1.127 140 R CA 1.639 57.758 56.100 0.032 0.000 0.968 140 R CB -0.203 30.119 30.300 0.037 0.000 0.861 140 R HN 0.363 nan 8.270 nan 0.000 0.440 141 M N -0.079 119.574 119.600 0.089 0.000 2.175 141 M HA -0.136 4.344 4.480 0.000 0.000 0.264 141 M C 2.122 178.475 176.300 0.088 0.000 1.063 141 M CA 1.513 56.909 55.300 0.161 0.000 1.119 141 M CB -0.035 32.678 32.600 0.188 0.000 1.377 141 M HN 0.133 nan 8.290 nan 0.000 0.415 142 I N -0.185 120.407 120.570 0.037 0.000 2.286 142 I HA -0.266 3.904 4.170 0.000 0.000 0.245 142 I C 1.686 177.751 176.117 -0.086 0.000 1.104 142 I CA 1.019 62.309 61.300 -0.016 0.000 1.397 142 I CB -0.415 37.597 38.000 0.019 0.000 1.072 142 I HN 0.219 nan 8.210 nan 0.000 0.417 143 D N 1.061 121.428 120.400 -0.056 0.000 2.144 143 D HA -0.115 4.525 4.640 0.000 0.000 0.200 143 D C 2.210 178.447 176.300 -0.106 0.000 0.978 143 D CA 1.423 55.384 54.000 -0.064 0.000 0.833 143 D CB -0.071 40.712 40.800 -0.029 0.000 0.961 143 D HN 0.303 nan 8.370 nan 0.000 0.470 144 A N 0.603 123.356 122.820 -0.110 0.000 1.969 144 A HA 0.066 4.386 4.320 0.000 0.000 0.218 144 A C 2.223 179.530 177.584 -0.461 0.000 1.169 144 A CA 1.769 53.730 52.037 -0.128 0.000 0.635 144 A CB -0.409 18.635 19.000 0.073 0.000 0.810 144 A HN 0.221 nan 8.150 nan 0.000 0.445 145 A N -0.315 122.007 122.820 -0.829 0.000 1.930 145 A HA -0.041 4.279 4.320 0.000 0.000 0.215 145 A C 2.095 179.350 177.584 -0.549 0.000 1.176 145 A CA 1.594 52.827 52.037 -1.340 0.000 0.632 145 A CB -0.312 18.073 19.000 -1.024 0.000 0.819 145 A HN 0.474 nan 8.150 nan 0.000 0.445 146 K N -0.327 119.886 120.400 -0.312 0.000 2.057 146 K HA -0.014 4.306 4.320 0.000 0.000 0.206 146 K C 2.221 178.746 176.600 -0.126 0.000 1.050 146 K CA 1.050 57.241 56.287 -0.161 0.000 0.935 146 K CB -0.239 32.198 32.500 -0.105 0.000 0.715 146 K HN 0.424 nan 8.250 nan 0.000 0.439 147 A N 0.840 123.581 122.820 -0.132 0.000 1.969 147 A HA -0.036 4.285 4.320 0.000 0.000 0.218 147 A C 2.153 179.693 177.584 -0.073 0.000 1.169 147 A CA 1.689 53.676 52.037 -0.083 0.000 0.635 147 A CB -0.374 18.588 19.000 -0.064 0.000 0.810 147 A HN 0.331 nan 8.150 nan 0.000 0.445 148 A N -1.533 121.222 122.820 -0.109 0.000 2.132 148 A HA 0.150 4.471 4.320 0.000 0.000 0.213 148 A C 1.004 178.559 177.584 -0.049 0.000 1.154 148 A CA 0.721 52.726 52.037 -0.053 0.000 0.753 148 A CB -0.510 18.497 19.000 0.012 0.000 0.826 148 A HN 0.647 nan 8.150 nan 0.000 0.469 149 N N -0.925 117.731 118.700 -0.074 0.000 2.783 149 N HA -0.124 4.617 4.740 0.000 0.000 0.247 149 N C -1.042 174.471 175.510 0.005 0.000 1.089 149 N CA 0.589 53.618 53.050 -0.034 0.000 0.690 149 N CB -0.428 38.051 38.487 -0.013 0.000 0.991 149 N HN 0.300 nan 8.380 nan 0.000 0.552 150 K N 0.882 121.276 120.400 -0.010 0.000 2.350 150 K HA 0.443 4.763 4.320 0.000 0.000 0.241 150 K C -0.077 176.659 176.600 0.227 0.000 0.994 150 K CA -0.526 55.845 56.287 0.141 0.000 0.839 150 K CB 1.217 33.836 32.500 0.198 0.000 1.244 150 K HN 0.074 nan 8.250 nan 0.000 0.443 151 K N 0.819 121.522 120.400 0.504 0.000 2.174 151 K HA 0.409 4.729 4.320 0.000 0.000 0.275 151 K C -0.589 176.267 176.600 0.427 0.000 1.015 151 K CA -0.358 56.135 56.287 0.343 0.000 0.933 151 K CB 0.797 33.430 32.500 0.222 0.000 1.025 151 K HN 0.311 nan 8.250 nan 0.000 0.463 152 L N 4.861 126.272 121.223 0.313 0.000 2.376 152 L HA 0.482 4.822 4.340 0.000 0.000 0.275 152 L C -1.415 175.597 176.870 0.236 0.000 0.987 152 L CA -0.592 54.463 54.840 0.359 0.000 0.828 152 L CB 1.392 43.655 42.059 0.341 0.000 1.249 152 L HN 0.748 nan 8.230 nan 0.000 0.409 153 M N 5.092 124.815 119.600 0.204 0.000 2.395 153 M HA 0.518 4.998 4.480 0.000 0.000 0.307 153 M C -1.367 175.018 176.300 0.142 0.000 1.091 153 M CA -0.717 54.690 55.300 0.178 0.000 0.919 153 M CB 2.010 34.695 32.600 0.141 0.000 1.662 153 M HN 0.347 nan 8.290 nan 0.000 0.440 154 I N 3.023 123.699 120.570 0.177 0.000 2.428 154 I HA 0.297 4.468 4.170 0.000 0.000 0.296 154 I C 1.157 177.291 176.117 0.029 0.000 0.985 154 I CA -0.467 60.881 61.300 0.080 0.000 1.260 154 I CB 1.091 39.151 38.000 0.099 0.000 1.389 154 I HN 0.937 nan 8.210 nan 0.000 0.484 155 G N 5.958 114.718 108.800 -0.065 0.000 3.180 155 G HA2 -0.035 3.925 3.960 0.000 0.000 0.252 155 G HA3 -0.035 3.925 3.960 0.000 0.000 0.252 155 G C -0.234 174.636 174.900 -0.050 0.000 0.871 155 G CA -0.072 45.032 45.100 0.007 0.000 1.979 155 G HN 0.444 nan 8.290 nan 0.000 0.624 156 Y N 0.838 121.165 120.300 0.044 0.000 2.636 156 Y HA 0.145 4.695 4.550 0.001 0.000 0.341 156 Y C 2.071 177.938 175.900 -0.056 0.000 1.169 156 Y CA -0.962 57.041 58.100 -0.161 0.000 1.498 156 Y CB 0.396 38.455 38.460 -0.667 0.000 1.362 156 Y HN 0.543 nan 8.280 nan 0.000 0.494 157 R N -1.043 119.580 120.500 0.205 0.000 2.159 157 R HA -0.148 4.192 4.340 0.000 0.000 0.237 157 R C 1.268 177.629 176.300 0.101 0.000 1.131 157 R CA 1.741 57.949 56.100 0.180 0.000 0.982 157 R CB -1.077 29.269 30.300 0.077 0.000 0.868 157 R HN 0.504 nan 8.270 nan 0.000 0.453 158 C N 0.698 120.064 119.300 0.110 0.000 2.472 158 C HA 0.054 4.514 4.460 0.000 0.000 0.278 158 C C 1.702 176.650 174.990 -0.069 0.000 1.447 158 C CA 0.255 59.330 59.018 0.094 0.000 1.773 158 C CB -1.445 26.494 27.740 0.331 0.000 1.793 158 C HN 0.572 nan 8.230 nan 0.000 0.544 159 H N -2.240 116.622 119.070 -0.347 0.000 2.548 159 H HA 0.010 4.567 4.556 0.001 0.000 0.265 159 H C 0.737 175.454 175.328 -1.019 0.000 0.969 159 H CA 0.795 56.384 56.048 -0.765 0.000 1.155 159 H CB 0.238 29.460 29.762 -0.899 0.000 1.394 159 H HN 0.566 nan 8.280 nan 0.000 0.570 160 Y N -0.372 119.909 120.300 -0.031 0.000 2.588 160 Y HA 0.139 4.689 4.550 0.000 0.000 0.247 160 Y C -0.072 175.783 175.900 -0.075 0.000 1.157 160 Y CA -0.800 57.253 58.100 -0.077 0.000 1.215 160 Y CB 0.426 38.828 38.460 -0.095 0.000 1.245 160 Y HN 0.043 nan 8.280 nan 0.000 0.534 161 D N 0.989 121.370 120.400 -0.031 0.000 2.225 161 D HA 0.220 4.860 4.640 0.000 0.000 0.248 161 D C -1.957 174.329 176.300 -0.024 0.000 1.096 161 D CA -2.208 51.775 54.000 -0.028 0.000 0.863 161 D CB 1.830 42.612 40.800 -0.030 0.000 1.156 161 D HN -0.141 nan 8.370 nan 0.000 0.450 162 P HA -0.147 nan 4.420 nan 0.000 0.216 162 P C 1.341 178.644 177.300 0.005 0.000 1.150 162 P CA 1.044 64.146 63.100 0.004 0.000 0.837 162 P CB 0.112 31.823 31.700 0.019 0.000 0.786 163 M N -1.365 118.242 119.600 0.011 0.000 2.200 163 M HA -0.049 4.431 4.480 0.000 0.000 0.265 163 M C 1.728 178.046 176.300 0.031 0.000 1.066 163 M CA 1.345 56.656 55.300 0.019 0.000 1.127 163 M CB -1.721 30.891 32.600 0.019 0.000 1.379 163 M HN 0.001 nan 8.290 nan 0.000 0.420 164 N N -0.241 118.478 118.700 0.031 0.000 2.270 164 N HA -0.100 4.641 4.740 0.000 0.000 0.181 164 N C 1.642 177.151 175.510 -0.001 0.000 1.016 164 N CA 0.796 53.883 53.050 0.063 0.000 0.870 164 N CB 0.107 38.628 38.487 0.058 0.000 0.979 164 N HN 0.158 nan 8.380 nan 0.000 0.431 165 R N 1.134 121.605 120.500 -0.048 0.000 2.115 165 R HA 0.126 4.466 4.340 0.000 0.000 0.226 165 R C 1.990 178.276 176.300 -0.024 0.000 1.100 165 R CA 0.488 56.546 56.100 -0.069 0.000 0.980 165 R CB -1.029 29.228 30.300 -0.072 0.000 0.875 165 R HN 0.186 nan 8.270 nan 0.000 0.445 166 A N 0.747 123.566 122.820 -0.002 0.000 1.898 166 A HA -0.023 4.297 4.320 0.000 0.000 0.216 166 A C 2.291 179.886 177.584 0.018 0.000 1.181 166 A CA 1.708 53.750 52.037 0.008 0.000 0.620 166 A CB -0.606 18.402 19.000 0.014 0.000 0.819 166 A HN 0.293 nan 8.150 nan 0.000 0.442 167 A N -0.620 122.222 122.820 0.036 0.000 1.902 167 A HA 0.015 4.336 4.320 0.000 0.000 0.217 167 A C 2.220 179.832 177.584 0.048 0.000 1.181 167 A CA 1.730 53.799 52.037 0.054 0.000 0.623 167 A CB -0.874 18.187 19.000 0.101 0.000 0.818 167 A HN 0.363 nan 8.150 nan 0.000 0.443 168 V N 0.209 120.152 119.914 0.048 0.000 2.358 168 V HA -0.259 3.861 4.120 0.000 0.000 0.246 168 V C 2.552 178.651 176.094 0.008 0.000 1.047 168 V CA 2.440 64.761 62.300 0.035 0.000 1.035 168 V CB -0.621 31.209 31.823 0.013 0.000 0.658 168 V HN 0.741 nan 8.190 nan 0.000 0.452 169 K N 0.835 121.235 120.400 0.001 0.000 2.026 169 K HA -0.210 4.110 4.320 0.000 0.000 0.208 169 K C 2.059 178.657 176.600 -0.003 0.000 1.048 169 K CA 2.174 58.459 56.287 -0.004 0.000 0.929 169 K CB -0.374 32.123 32.500 -0.004 0.000 0.713 169 K HN 0.526 nan 8.250 nan 0.000 0.439 170 L N -1.044 120.179 121.223 0.000 0.000 2.217 170 L HA 0.080 4.421 4.340 0.000 0.000 0.211 170 L C 1.979 178.844 176.870 -0.009 0.000 1.107 170 L CA 1.333 56.172 54.840 -0.003 0.000 0.783 170 L CB -0.340 41.719 42.059 0.001 0.000 0.919 170 L HN 0.114 nan 8.230 nan 0.000 0.442 171 I N -0.482 120.082 120.570 -0.009 0.000 2.286 171 I HA -0.144 4.027 4.170 0.000 0.000 0.245 171 I C 2.580 178.681 176.117 -0.027 0.000 1.104 171 I CA 0.716 62.002 61.300 -0.023 0.000 1.397 171 I CB -0.143 37.840 38.000 -0.029 0.000 1.072 171 I HN 0.223 nan 8.210 nan 0.000 0.417 172 R N 0.982 121.470 120.500 -0.020 0.000 2.148 172 R HA -0.093 4.247 4.340 0.000 0.000 0.227 172 R C 1.556 177.848 176.300 -0.014 0.000 1.103 172 R CA 0.974 57.064 56.100 -0.017 0.000 0.983 172 R CB -0.371 29.924 30.300 -0.009 0.000 0.874 172 R HN 0.381 nan 8.270 nan 0.000 0.451 173 E N -0.289 119.904 120.200 -0.013 0.000 2.476 173 E HA 0.029 4.380 4.350 0.000 0.000 0.191 173 E C -0.334 176.257 176.600 -0.015 0.000 1.064 173 E CA -0.153 56.240 56.400 -0.012 0.000 0.866 173 E CB -0.005 29.689 29.700 -0.010 0.000 0.952 173 E HN 0.184 nan 8.360 nan 0.000 0.492 174 N N 0.899 119.588 118.700 -0.018 0.000 2.747 174 N HA -0.224 4.517 4.740 0.000 0.000 0.249 174 N C 0.408 175.907 175.510 -0.019 0.000 1.107 174 N CA 0.574 53.611 53.050 -0.021 0.000 0.707 174 N CB -0.829 37.647 38.487 -0.019 0.000 1.054 174 N HN 0.287 nan 8.380 nan 0.000 0.555 175 Q N -0.629 119.160 119.800 -0.018 0.000 2.378 175 Q HA 0.057 4.397 4.340 0.000 0.000 0.205 175 Q C 1.443 177.433 176.000 -0.017 0.000 0.954 175 Q CA 0.824 56.617 55.803 -0.017 0.000 0.901 175 Q CB 0.251 28.980 28.738 -0.014 0.000 0.981 175 Q HN 0.607 nan 8.270 nan 0.000 0.483 176 L N -1.338 119.873 121.223 -0.021 0.000 2.556 176 L HA 0.252 4.593 4.340 0.000 0.000 0.226 176 L C 1.093 177.949 176.870 -0.023 0.000 1.089 176 L CA 0.332 55.159 54.840 -0.021 0.000 0.864 176 L CB 0.116 42.159 42.059 -0.027 0.000 1.067 176 L HN 0.270 nan 8.230 nan 0.000 0.477 177 G N 1.379 110.163 108.800 -0.025 0.000 2.484 177 G HA2 -0.295 3.665 3.960 0.000 0.000 0.225 177 G HA3 -0.295 3.665 3.960 0.000 0.000 0.225 177 G C -0.315 174.566 174.900 -0.032 0.000 1.250 177 G CA -0.179 44.907 45.100 -0.025 0.000 0.926 177 G HN 0.188 nan 8.290 nan 0.000 0.581 178 K N 0.815 121.197 120.400 -0.030 0.000 2.349 178 K HA 0.519 4.839 4.320 0.000 0.000 0.289 178 K C 0.603 177.177 176.600 -0.044 0.000 1.064 178 K CA -0.508 55.758 56.287 -0.036 0.000 0.947 178 K CB -0.046 32.438 32.500 -0.028 0.000 1.007 178 K HN 0.488 nan 8.250 nan 0.000 0.478 179 L N 3.996 125.182 121.223 -0.062 0.000 2.410 179 L HA 0.239 4.579 4.340 0.000 0.000 0.273 179 L C 1.219 178.045 176.870 -0.073 0.000 1.152 179 L CA 0.000 54.793 54.840 -0.079 0.000 0.855 179 L CB 1.065 43.051 42.059 -0.120 0.000 1.129 179 L HN 1.032 nan 8.230 nan 0.000 0.463 180 G N 2.655 111.417 108.800 -0.062 0.000 2.663 180 G HA2 0.259 4.219 3.960 0.000 0.000 0.200 180 G HA3 0.259 4.219 3.960 0.000 0.000 0.200 180 G C -0.226 174.653 174.900 -0.035 0.000 1.114 180 G CA 0.025 45.100 45.100 -0.042 0.000 0.861 180 G HN 0.423 nan 8.290 nan 0.000 0.702 181 M N 1.666 121.238 119.600 -0.046 0.000 2.271 181 M HA 0.669 5.149 4.480 0.000 0.000 0.285 181 M C -1.840 174.418 176.300 -0.069 0.000 1.059 181 M CA -0.717 54.567 55.300 -0.027 0.000 0.940 181 M CB 2.390 34.998 32.600 0.013 0.000 1.636 181 M HN -0.172 nan 8.290 nan 0.000 0.460 182 V N 3.423 123.280 119.914 -0.095 0.000 2.604 182 V HA 0.810 4.930 4.120 0.000 0.000 0.305 182 V C -0.579 175.371 176.094 -0.241 0.000 1.043 182 V CA -0.533 61.665 62.300 -0.169 0.000 0.888 182 V CB 2.261 33.943 31.823 -0.234 0.000 0.995 182 V HN 0.870 nan 8.190 nan 0.000 0.429 183 T N 2.753 117.139 114.554 -0.279 0.000 2.879 183 T HA 0.640 4.990 4.350 0.000 0.000 0.290 183 T C -0.190 174.347 174.700 -0.271 0.000 0.993 183 T CA -0.571 61.256 62.100 -0.455 0.000 0.975 183 T CB 1.617 70.211 68.868 -0.456 0.000 0.981 183 T HN 0.922 nan 8.240 nan 0.000 0.439 184 T N 0.030 114.404 114.554 -0.300 0.000 2.907 184 T HA 0.794 5.144 4.350 0.000 0.000 0.292 184 T C -1.618 173.045 174.700 -0.061 0.000 1.043 184 T CA -0.829 61.241 62.100 -0.050 0.000 1.003 184 T CB 2.146 70.932 68.868 -0.137 0.000 1.084 184 T HN 0.354 nan 8.240 nan 0.000 0.483 185 D N 1.483 121.948 120.400 0.107 0.000 2.891 185 D HA 0.365 5.006 4.640 0.000 0.000 0.224 185 D C -1.386 174.973 176.300 0.099 0.000 1.321 185 D CA -0.447 53.577 54.000 0.040 0.000 0.929 185 D CB 1.920 42.716 40.800 -0.007 0.000 1.551 185 D HN 0.674 nan 8.370 nan 0.000 0.574 186 N N 0.588 119.361 118.700 0.121 0.000 2.461 186 N HA 0.544 5.284 4.740 0.000 0.000 0.284 186 N C -1.353 174.205 175.510 0.079 0.000 1.049 186 N CA -0.490 52.624 53.050 0.108 0.000 0.889 186 N CB 1.776 40.390 38.487 0.212 0.000 1.365 186 N HN 0.176 nan 8.380 nan 0.000 0.499 187 S N 0.858 116.583 115.700 0.041 0.000 2.579 187 S HA 0.718 5.188 4.470 0.000 0.000 0.272 187 S C -1.740 172.894 174.600 0.057 0.000 1.141 187 S CA -0.901 57.334 58.200 0.058 0.000 0.843 187 S CB 2.703 65.935 63.200 0.054 0.000 1.122 187 S HN 0.323 nan 8.310 nan 0.000 0.468 188 D N 0.252 120.718 120.400 0.110 0.000 2.745 188 D HA 0.277 4.917 4.640 0.000 0.000 0.221 188 D C -1.253 175.138 176.300 0.153 0.000 1.237 188 D CA -0.384 53.676 54.000 0.100 0.000 0.781 188 D CB 2.273 43.115 40.800 0.071 0.000 1.575 188 D HN 0.413 nan 8.370 nan 0.000 0.482 189 V N 2.923 122.897 119.914 0.100 0.000 2.446 189 V HA 0.080 4.201 4.120 0.000 0.000 0.276 189 V C 0.808 176.929 176.094 0.044 0.000 1.030 189 V CA -0.073 62.286 62.300 0.098 0.000 1.033 189 V CB 0.599 32.461 31.823 0.065 0.000 0.993 189 V HN 0.518 nan 8.190 nan 0.000 0.477 190 M N 5.730 125.345 119.600 0.025 0.000 2.251 190 M HA 0.241 4.721 4.480 0.000 0.000 0.346 190 M C -0.436 175.781 176.300 -0.139 0.000 1.499 190 M CA -0.082 55.123 55.300 -0.158 0.000 1.128 190 M CB 0.112 32.518 32.600 -0.322 0.000 1.809 190 M HN 0.664 nan 8.290 nan 0.000 0.464 191 D N 3.560 123.875 120.400 -0.142 0.000 2.414 191 D HA 0.181 4.821 4.640 0.000 0.000 0.232 191 D C 0.665 176.881 176.300 -0.142 0.000 1.070 191 D CA -0.269 53.663 54.000 -0.113 0.000 0.839 191 D CB 1.088 41.848 40.800 -0.066 0.000 1.079 191 D HN 0.708 nan 8.370 nan 0.000 0.521 192 Q N 3.009 122.721 119.800 -0.148 0.000 2.436 192 Q HA -0.095 4.245 4.340 0.000 0.000 0.209 192 Q C 0.050 175.993 176.000 -0.095 0.000 0.965 192 Q CA 0.675 56.392 55.803 -0.144 0.000 0.910 192 Q CB 0.011 28.656 28.738 -0.154 0.000 0.980 192 Q HN 0.370 nan 8.270 nan 0.000 0.491 193 N N 1.297 119.954 118.700 -0.073 0.000 2.416 193 N HA -0.038 4.703 4.740 0.000 0.000 0.177 193 N C -0.087 175.402 175.510 -0.035 0.000 1.036 193 N CA 0.490 53.512 53.050 -0.046 0.000 0.901 193 N CB -0.027 38.439 38.487 -0.035 0.000 0.976 193 N HN 0.300 nan 8.380 nan 0.000 0.444 194 D N 1.110 121.482 120.400 -0.047 0.000 2.351 194 D HA 0.100 4.740 4.640 0.000 0.000 0.251 194 D C -1.659 174.620 176.300 -0.036 0.000 1.137 194 D CA -1.921 52.060 54.000 -0.033 0.000 0.879 194 D CB 1.841 42.612 40.800 -0.047 0.000 1.181 194 D HN -0.015 nan 8.370 nan 0.000 0.448 195 P HA -0.014 nan 4.420 nan 0.000 0.221 195 P C 0.764 178.108 177.300 0.074 0.000 1.150 195 P CA 0.813 63.936 63.100 0.039 0.000 0.800 195 P CB 0.210 31.946 31.700 0.061 0.000 0.787 196 A N -0.145 122.705 122.820 0.049 0.000 2.014 196 A HA -0.147 4.174 4.320 0.000 0.000 0.218 196 A C 2.049 179.452 177.584 -0.302 0.000 1.163 196 A CA 1.164 53.241 52.037 0.066 0.000 0.652 196 A CB -0.791 18.264 19.000 0.091 0.000 0.808 196 A HN 0.121 nan 8.150 nan 0.000 0.449 197 Q N -0.593 119.039 119.800 -0.280 0.000 2.408 197 Q HA -0.012 4.328 4.340 0.000 0.000 0.205 197 Q C 1.669 177.432 176.000 -0.395 0.000 0.919 197 Q CA 0.569 56.119 55.803 -0.421 0.000 0.932 197 Q CB -0.113 28.445 28.738 -0.301 0.000 1.058 197 Q HN 0.795 nan 8.270 nan 0.000 0.517 198 Q N 0.216 119.879 119.800 -0.228 0.000 2.124 198 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 198 Q C 1.871 177.853 176.000 -0.030 0.000 0.977 198 Q CA 1.487 57.230 55.803 -0.101 0.000 0.850 198 Q CB -0.094 28.640 28.738 -0.007 0.000 0.901 198 Q HN 0.623 nan 8.270 nan 0.000 0.429 199 W N -0.241 121.040 121.300 -0.032 0.000 2.770 199 W HA 0.094 4.754 4.660 0.000 0.000 0.256 199 W C 0.947 177.455 176.519 -0.018 0.000 1.291 199 W CA -0.002 57.327 57.345 -0.026 0.000 1.396 199 W CB -0.299 29.145 29.460 -0.025 0.000 1.114 199 W HN 0.008 nan 8.180 nan 0.000 0.637 200 R N 1.022 121.217 120.500 -0.509 0.000 2.189 200 R HA 0.033 4.373 4.340 0.000 0.000 0.218 200 R C 2.226 178.436 176.300 -0.149 0.000 1.074 200 R CA 0.965 56.793 56.100 -0.452 0.000 0.991 200 R CB -0.232 29.649 30.300 -0.698 0.000 0.883 200 R HN 0.263 nan 8.270 nan 0.000 0.457 201 L N 0.183 121.322 121.223 -0.140 0.000 2.446 201 L HA 0.067 4.407 4.340 0.000 0.000 0.219 201 L C 0.562 177.428 176.870 -0.007 0.000 1.116 201 L CA 0.281 55.072 54.840 -0.081 0.000 0.844 201 L CB -0.046 41.927 42.059 -0.143 0.000 0.970 201 L HN -0.025 nan 8.230 nan 0.000 0.457 202 R N 0.282 120.801 120.500 0.031 0.000 2.202 202 R HA 0.117 4.457 4.340 0.000 0.000 0.334 202 R C 1.133 177.480 176.300 0.077 0.000 1.036 202 R CA -0.139 55.995 56.100 0.056 0.000 0.878 202 R CB 1.448 31.796 30.300 0.080 0.000 1.067 202 R HN -0.088 nan 8.270 nan 0.000 0.457 203 R N 2.948 123.475 120.500 0.044 0.000 2.105 203 R HA -0.174 4.166 4.340 0.000 0.000 0.239 203 R C 2.212 178.531 176.300 0.032 0.000 1.135 203 R CA 2.384 58.502 56.100 0.029 0.000 0.967 203 R CB -0.701 29.595 30.300 -0.006 0.000 0.861 203 R HN 0.877 nan 8.270 nan 0.000 0.442 204 E N 0.150 120.367 120.200 0.029 0.000 2.204 204 E HA 0.055 4.406 4.350 0.000 0.000 0.194 204 E C 2.104 178.718 176.600 0.024 0.000 0.989 204 E CA 1.515 57.926 56.400 0.019 0.000 0.824 204 E CB -0.315 29.391 29.700 0.010 0.000 0.756 204 E HN 0.639 nan 8.360 nan 0.000 0.477 205 L N -1.477 119.786 121.223 0.066 0.000 2.362 205 L HA 0.326 4.666 4.340 0.000 0.000 0.204 205 L C 2.931 179.889 176.870 0.146 0.000 1.060 205 L CA 0.880 55.764 54.840 0.074 0.000 0.827 205 L CB 0.235 42.387 42.059 0.155 0.000 1.027 205 L HN 0.361 nan 8.230 nan 0.000 0.474 206 A N -0.525 122.449 122.820 0.256 0.000 1.935 206 A HA 0.219 4.540 4.320 0.000 0.000 0.214 206 A C 1.844 179.527 177.584 0.164 0.000 1.178 206 A CA 1.188 53.414 52.037 0.315 0.000 0.640 206 A CB -0.542 18.617 19.000 0.266 0.000 0.825 206 A HN 0.497 nan 8.150 nan 0.000 0.447 207 G N -2.824 106.035 108.800 0.098 0.000 2.176 207 G HA2 0.297 4.257 3.960 0.000 0.000 0.253 207 G HA3 0.297 4.257 3.960 0.000 0.000 0.253 207 G C 0.952 175.895 174.900 0.072 0.000 0.979 207 G CA 0.565 45.703 45.100 0.063 0.000 0.641 207 G HN 2.230 nan 8.290 nan 0.000 0.530 208 G N -2.300 106.547 108.800 0.077 0.000 2.336 208 G HA2 0.635 4.596 3.960 0.000 0.000 0.300 208 G HA3 0.635 4.596 3.960 0.000 0.000 0.300 208 G C 0.446 175.429 174.900 0.140 0.000 1.375 208 G CA 0.781 45.919 45.100 0.062 0.000 0.885 208 G HN 1.490 nan 8.290 nan 0.000 0.599 209 G N -0.506 108.383 108.800 0.148 0.000 3.229 209 G HA2 0.490 4.450 3.960 0.000 0.000 0.165 209 G HA3 0.490 4.450 3.960 0.000 0.000 0.165 209 G C 1.999 176.895 174.900 -0.007 0.000 1.753 209 G CA 1.612 46.823 45.100 0.186 0.000 1.054 209 G HN 1.901 nan 8.290 nan 0.000 0.544 210 S N -0.436 114.983 115.700 -0.469 0.000 2.419 210 S HA -0.154 4.317 4.470 0.000 0.000 0.235 210 S C 2.326 176.779 174.600 -0.244 0.000 1.019 210 S CA 1.679 59.430 58.200 -0.748 0.000 0.982 210 S CB -0.331 62.281 63.200 -0.981 0.000 0.789 210 S HN 0.378 nan 8.310 nan 0.000 0.490 211 L N 0.477 121.622 121.223 -0.129 0.000 2.109 211 L HA 0.188 4.528 4.340 0.000 0.000 0.207 211 L C 2.427 179.197 176.870 -0.167 0.000 1.086 211 L CA 1.651 56.367 54.840 -0.207 0.000 0.760 211 L CB -0.727 41.105 42.059 -0.379 0.000 0.910 211 L HN 0.231 nan 8.230 nan 0.000 0.437 212 M N -0.846 118.732 119.600 -0.036 0.000 2.200 212 M HA -0.141 4.339 4.480 0.000 0.000 0.265 212 M C 1.888 178.211 176.300 0.038 0.000 1.066 212 M CA 1.689 57.002 55.300 0.021 0.000 1.127 212 M CB -0.976 31.702 32.600 0.131 0.000 1.379 212 M HN 0.400 nan 8.290 nan 0.000 0.420 213 D N -0.119 120.319 120.400 0.062 0.000 2.202 213 D HA 0.004 4.644 4.640 0.000 0.000 0.214 213 D C 1.724 178.112 176.300 0.147 0.000 0.967 213 D CA 0.945 55.015 54.000 0.116 0.000 0.871 213 D CB 0.362 41.277 40.800 0.193 0.000 1.020 213 D HN 0.433 nan 8.370 nan 0.000 0.474 214 I N -4.036 116.616 120.570 0.136 0.000 4.456 214 I HA 0.483 4.653 4.170 0.000 0.000 0.329 214 I C 1.939 178.238 176.117 0.304 0.000 1.313 214 I CA -0.046 61.431 61.300 0.295 0.000 1.205 214 I CB 0.362 38.501 38.000 0.230 0.000 1.179 214 I HN -0.018 nan 8.210 nan 0.000 0.419 215 G N 2.036 110.917 108.800 0.135 0.000 2.484 215 G HA2 -0.095 3.865 3.960 0.000 0.000 0.218 215 G HA3 -0.095 3.865 3.960 0.000 0.000 0.218 215 G C 1.561 176.492 174.900 0.052 0.000 1.130 215 G CA 0.495 45.694 45.100 0.166 0.000 0.784 215 G HN 0.458 nan 8.290 nan 0.000 0.543 216 I N -0.686 119.859 120.570 -0.041 0.000 2.454 216 I HA -0.157 4.013 4.170 0.000 0.000 0.254 216 I C 2.113 178.219 176.117 -0.019 0.000 1.156 216 I CA 1.003 62.245 61.300 -0.097 0.000 1.433 216 I CB 0.042 37.961 38.000 -0.136 0.000 1.082 216 I HN 0.230 nan 8.210 nan 0.000 0.432 217 Y N 0.573 120.987 120.300 0.190 0.000 2.200 217 Y HA -0.081 4.470 4.550 0.000 0.000 0.290 217 Y C 2.576 178.664 175.900 0.312 0.000 1.137 217 Y CA 1.572 59.844 58.100 0.287 0.000 1.163 217 Y CB -0.955 37.685 38.460 0.300 0.000 0.988 217 Y HN 0.160 nan 8.280 nan 0.000 0.518 218 G N -0.696 108.379 108.800 0.457 0.000 2.421 218 G HA2 -0.184 3.777 3.960 0.000 0.000 0.217 218 G HA3 -0.184 3.777 3.960 0.000 0.000 0.217 218 G C 1.597 176.533 174.900 0.060 0.000 1.143 218 G CA 0.823 46.043 45.100 0.200 0.000 0.784 218 G HN 0.333 nan 8.290 nan 0.000 0.541 219 L N 0.829 122.145 121.223 0.154 0.000 2.044 219 L HA 0.110 4.450 4.340 0.000 0.000 0.205 219 L C 2.167 179.012 176.870 -0.043 0.000 1.075 219 L CA 1.996 56.868 54.840 0.054 0.000 0.747 219 L CB -0.645 41.325 42.059 -0.148 0.000 0.903 219 L HN 0.235 nan 8.230 nan 0.000 0.435 220 N N -0.347 118.324 118.700 -0.049 0.000 2.188 220 N HA -0.143 4.597 4.740 0.000 0.000 0.184 220 N C 1.789 177.119 175.510 -0.299 0.000 1.018 220 N CA 1.239 54.255 53.050 -0.056 0.000 0.858 220 N CB -0.134 38.365 38.487 0.020 0.000 0.989 220 N HN 0.526 nan 8.380 nan 0.000 0.426 221 G N -0.107 108.386 108.800 -0.513 0.000 2.418 221 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 221 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 221 G C 1.515 175.798 174.900 -1.028 0.000 1.158 221 G CA 1.281 45.657 45.100 -1.207 0.000 0.771 221 G HN 0.316 nan 8.290 nan 0.000 0.545 222 T N 0.601 114.779 114.554 -0.626 0.000 2.746 222 T HA -0.077 4.273 4.350 0.000 0.000 0.267 222 T C 2.537 177.004 174.700 -0.387 0.000 1.039 222 T CA 1.201 63.037 62.100 -0.440 0.000 1.142 222 T CB -0.121 68.638 68.868 -0.182 0.000 0.866 222 T HN 0.282 nan 8.240 nan 0.000 0.444 223 R N 0.401 120.755 120.500 -0.244 0.000 2.075 223 R HA -0.087 4.253 4.340 0.000 0.000 0.232 223 R C 2.481 178.575 176.300 -0.344 0.000 1.126 223 R CA 1.733 57.739 56.100 -0.157 0.000 0.963 223 R CB -0.488 29.860 30.300 0.080 0.000 0.858 223 R HN 0.666 nan 8.270 nan 0.000 0.435 224 Y N -0.642 119.561 120.300 -0.163 0.000 2.457 224 Y HA 0.100 4.650 4.550 0.000 0.000 0.292 224 Y C 1.667 177.433 175.900 -0.223 0.000 1.125 224 Y CA 0.409 58.413 58.100 -0.159 0.000 1.254 224 Y CB -0.574 37.898 38.460 0.019 0.000 1.012 224 Y HN -0.094 nan 8.280 nan 0.000 0.555 225 L N -0.225 120.900 121.223 -0.164 0.000 2.131 225 L HA -0.032 4.308 4.340 0.000 0.000 0.206 225 L C 2.307 179.039 176.870 -0.229 0.000 1.087 225 L CA 0.766 55.531 54.840 -0.124 0.000 0.767 225 L CB -0.265 41.676 42.059 -0.196 0.000 0.917 225 L HN 0.269 nan 8.230 nan 0.000 0.441 226 L N -0.710 120.285 121.223 -0.379 0.000 2.209 226 L HA 0.078 4.419 4.340 0.000 0.000 0.207 226 L C 1.381 178.006 176.870 -0.408 0.000 1.094 226 L CA 0.758 55.339 54.840 -0.433 0.000 0.790 226 L CB -0.486 41.156 42.059 -0.695 0.000 0.932 226 L HN 0.499 nan 8.230 nan 0.000 0.447 227 G N 1.227 109.675 108.800 -0.587 0.000 2.182 227 G HA2 -0.243 3.717 3.960 0.000 0.000 0.248 227 G HA3 -0.243 3.717 3.960 0.000 0.000 0.248 227 G C -0.034 174.473 174.900 -0.655 0.000 1.042 227 G CA 0.578 45.205 45.100 -0.788 0.000 0.775 227 G HN 0.562 nan 8.290 nan 0.000 0.501 228 E N -1.530 118.344 120.200 -0.544 0.000 2.447 228 E HA 0.709 5.059 4.350 0.000 0.000 0.279 228 E C -1.195 175.524 176.600 0.197 0.000 1.053 228 E CA -1.310 55.053 56.400 -0.061 0.000 0.840 228 E CB 1.067 30.788 29.700 0.035 0.000 1.409 228 E HN 0.017 nan 8.360 nan 0.000 0.461 229 E N 0.848 121.227 120.200 0.298 0.000 2.212 229 E HA 0.413 4.763 4.350 0.000 0.000 0.270 229 E C -2.345 174.223 176.600 -0.054 0.000 0.956 229 E CA -2.207 54.327 56.400 0.223 0.000 0.825 229 E CB 1.543 31.355 29.700 0.187 0.000 1.167 229 E HN 0.334 nan 8.360 nan 0.000 0.400 230 P HA 0.249 nan 4.420 nan 0.000 0.282 230 P C 0.641 177.608 177.300 -0.555 0.000 1.249 230 P CA -0.172 62.381 63.100 -0.912 0.000 0.806 230 P CB 0.851 32.024 31.700 -0.879 0.000 0.984 231 I N -1.886 118.407 120.570 -0.463 0.000 4.070 231 I HA 0.410 4.580 4.170 0.000 0.000 0.328 231 I C 0.331 176.266 176.117 -0.303 0.000 1.298 231 I CA 0.270 61.364 61.300 -0.344 0.000 1.173 231 I CB 0.437 38.310 38.000 -0.212 0.000 1.051 231 I HN 0.228 nan 8.210 nan 0.000 0.409 232 E N 0.771 120.790 120.200 -0.301 0.000 2.343 232 E HA 0.666 5.016 4.350 0.000 0.000 0.278 232 E C -1.800 174.687 176.600 -0.190 0.000 0.910 232 E CA -0.564 55.714 56.400 -0.204 0.000 0.757 232 E CB 3.694 33.313 29.700 -0.135 0.000 1.218 232 E HN -0.006 nan 8.360 nan 0.000 0.435 233 V N 3.075 122.919 119.914 -0.116 0.000 2.971 233 V HA 0.625 4.745 4.120 0.000 0.000 0.309 233 V C -0.995 175.101 176.094 0.004 0.000 1.130 233 V CA -0.548 61.719 62.300 -0.056 0.000 0.964 233 V CB 2.285 34.064 31.823 -0.074 0.000 1.029 233 V HN 0.636 nan 8.190 nan 0.000 0.427 234 R N 1.970 122.502 120.500 0.054 0.000 2.698 234 R HA 0.902 5.243 4.340 0.000 0.000 0.275 234 R C -1.181 175.202 176.300 0.138 0.000 1.001 234 R CA -0.361 55.785 56.100 0.076 0.000 0.896 234 R CB 2.339 32.673 30.300 0.055 0.000 1.218 234 R HN 0.914 nan 8.270 nan 0.000 0.462 235 A N 1.524 124.436 122.820 0.153 0.000 2.610 235 A HA 0.659 4.979 4.320 0.000 0.000 0.291 235 A C -2.265 175.466 177.584 0.245 0.000 1.086 235 A CA -0.534 51.630 52.037 0.211 0.000 0.677 235 A CB 1.655 20.781 19.000 0.210 0.000 1.278 235 A HN 0.635 nan 8.150 nan 0.000 0.414 236 Y N -0.178 120.197 120.300 0.125 0.000 2.534 236 Y HA 0.724 5.275 4.550 0.000 0.000 0.345 236 Y C -0.343 175.636 175.900 0.130 0.000 1.031 236 Y CA 0.113 58.277 58.100 0.107 0.000 1.022 236 Y CB 2.231 40.739 38.460 0.079 0.000 1.292 236 Y HN 1.075 nan 8.280 nan 0.000 0.459 237 T N 4.549 118.687 114.554 -0.694 0.000 2.903 237 T HA 0.587 4.938 4.350 0.000 0.000 0.299 237 T C -2.465 171.885 174.700 -0.583 0.000 1.093 237 T CA -0.348 61.514 62.100 -0.397 0.000 1.002 237 T CB 1.063 69.837 68.868 -0.158 0.000 1.127 237 T HN 0.630 nan 8.240 nan 0.000 0.488 238 Y N 1.635 121.753 120.300 -0.303 0.000 2.513 238 Y HA 0.647 5.197 4.550 0.000 0.000 0.340 238 Y C -1.276 174.543 175.900 -0.134 0.000 1.055 238 Y CA -0.430 57.568 58.100 -0.170 0.000 1.020 238 Y CB 2.138 40.625 38.460 0.045 0.000 1.301 238 Y HN 0.752 nan 8.280 nan 0.000 0.453 239 S N 3.625 118.888 115.700 -0.729 0.000 2.540 239 S HA 0.217 4.687 4.470 0.000 0.000 0.275 239 S C -1.874 172.339 174.600 -0.644 0.000 1.123 239 S CA -0.947 56.951 58.200 -0.503 0.000 0.907 239 S CB 1.608 64.622 63.200 -0.310 0.000 1.081 239 S HN 0.743 nan 8.310 nan 0.000 0.476 240 D N 2.728 123.055 120.400 -0.122 0.000 2.383 240 D HA 0.238 4.878 4.640 0.000 0.000 0.252 240 D C -1.076 175.245 176.300 0.035 0.000 1.166 240 D CA -1.664 52.368 54.000 0.053 0.000 0.879 240 D CB 0.906 41.845 40.800 0.232 0.000 1.164 240 D HN 0.114 nan 8.370 nan 0.000 0.462 241 P HA -0.106 nan 4.420 nan 0.000 0.225 241 P C 0.094 177.413 177.300 0.031 0.000 1.148 241 P CA 0.731 63.830 63.100 -0.002 0.000 0.779 241 P CB 0.301 31.996 31.700 -0.007 0.000 0.780 242 N N -0.603 118.130 118.700 0.054 0.000 2.299 242 N HA -0.003 4.738 4.740 0.000 0.000 0.187 242 N C 0.398 175.932 175.510 0.039 0.000 1.099 242 N CA 0.215 53.291 53.050 0.042 0.000 0.867 242 N CB 0.126 38.641 38.487 0.046 0.000 0.974 242 N HN 0.188 nan 8.380 nan 0.000 0.477 243 D N 1.906 122.349 120.400 0.072 0.000 2.317 243 D HA -0.022 4.618 4.640 0.000 0.000 0.252 243 D C 1.123 177.392 176.300 -0.051 0.000 1.174 243 D CA -0.032 53.994 54.000 0.043 0.000 0.866 243 D CB 1.442 42.357 40.800 0.192 0.000 1.127 243 D HN 0.316 nan 8.370 nan 0.000 0.467 244 E N 3.376 123.507 120.200 -0.114 0.000 2.347 244 E HA -0.157 4.193 4.350 0.000 0.000 0.196 244 E C 1.133 177.585 176.600 -0.246 0.000 1.008 244 E CA 0.601 56.918 56.400 -0.139 0.000 0.852 244 E CB 0.168 29.804 29.700 -0.107 0.000 0.783 244 E HN 0.339 nan 8.360 nan 0.000 0.505 245 R N -0.294 119.917 120.500 -0.483 0.000 2.119 245 R HA 0.037 4.377 4.340 0.000 0.000 0.222 245 R C 0.432 176.293 176.300 -0.732 0.000 1.088 245 R CA 0.931 56.587 56.100 -0.740 0.000 0.984 245 R CB 0.036 29.601 30.300 -1.224 0.000 0.884 245 R HN 0.193 nan 8.270 nan 0.000 0.447 246 F N -0.332 119.608 119.950 -0.017 0.000 2.819 246 F HA 0.182 4.710 4.527 0.001 0.000 0.294 246 F C 1.258 177.038 175.800 -0.033 0.000 1.166 246 F CA -0.612 57.382 58.000 -0.011 0.000 1.374 246 F CB 0.039 39.038 39.000 -0.002 0.000 0.956 246 F HN -0.259 nan 8.300 nan 0.000 0.509 247 V N -0.235 119.704 119.914 0.041 0.000 2.379 247 V HA -0.184 3.936 4.120 0.000 0.000 0.245 247 V C 1.897 178.001 176.094 0.017 0.000 1.044 247 V CA 1.946 64.256 62.300 0.016 0.000 1.036 247 V CB -0.238 31.573 31.823 -0.019 0.000 0.664 247 V HN 0.402 nan 8.190 nan 0.000 0.453 248 E N -0.304 119.909 120.200 0.022 0.000 2.290 248 E HA 0.138 4.489 4.350 0.000 0.000 0.197 248 E C 0.455 177.068 176.600 0.022 0.000 0.948 248 E CA 0.456 56.862 56.400 0.011 0.000 0.895 248 E CB 1.110 30.813 29.700 0.005 0.000 0.865 248 E HN 0.570 nan 8.360 nan 0.000 0.486 249 V N 0.002 119.969 119.914 0.088 0.000 3.046 249 V HA 0.361 4.481 4.120 0.000 0.000 0.316 249 V C -0.281 175.917 176.094 0.174 0.000 1.104 249 V CA -1.204 61.163 62.300 0.111 0.000 1.006 249 V CB 1.994 33.918 31.823 0.170 0.000 1.058 249 V HN 0.038 nan 8.190 nan 0.000 0.440 250 E N 1.493 121.739 120.200 0.077 0.000 2.354 250 E HA 0.142 4.492 4.350 0.000 0.000 0.269 250 E C -0.270 176.277 176.600 -0.088 0.000 1.036 250 E CA 0.127 56.516 56.400 -0.018 0.000 0.876 250 E CB 1.786 31.459 29.700 -0.046 0.000 1.009 250 E HN 0.874 nan 8.360 nan 0.000 0.416 251 D N 3.426 123.565 120.400 -0.435 0.000 2.232 251 D HA -0.003 4.638 4.640 0.000 0.000 0.220 251 D C -0.134 175.961 176.300 -0.341 0.000 0.982 251 D CA 0.855 54.401 54.000 -0.755 0.000 0.892 251 D CB 0.424 40.275 40.800 -1.582 0.000 1.040 251 D HN 0.373 nan 8.370 nan 0.000 0.463 252 R N -0.395 119.971 120.500 -0.223 0.000 2.670 252 R HA 0.683 5.023 4.340 0.000 0.000 0.289 252 R C -1.063 175.244 176.300 0.011 0.000 0.965 252 R CA -0.630 55.433 56.100 -0.062 0.000 0.899 252 R CB 2.516 32.821 30.300 0.008 0.000 1.173 252 R HN 0.213 nan 8.270 nan 0.000 0.456 253 I N 2.917 123.544 120.570 0.094 0.000 2.692 253 I HA 0.479 4.649 4.170 0.000 0.000 0.293 253 I C -1.579 174.710 176.117 0.287 0.000 1.200 253 I CA -0.639 60.768 61.300 0.179 0.000 1.036 253 I CB 1.594 39.704 38.000 0.183 0.000 1.258 253 I HN 0.571 nan 8.210 nan 0.000 0.421 254 I N 6.793 127.526 120.570 0.272 0.000 2.465 254 I HA 0.469 4.640 4.170 0.000 0.000 0.291 254 I C -1.477 174.799 176.117 0.265 0.000 1.014 254 I CA -0.445 60.947 61.300 0.153 0.000 1.093 254 I CB 1.543 39.601 38.000 0.096 0.000 1.267 254 I HN 0.658 nan 8.210 nan 0.000 0.431 255 W N 5.175 126.501 121.300 0.043 0.000 2.936 255 W HA 0.726 5.386 4.660 0.000 0.000 0.338 255 W C -1.726 174.813 176.519 0.034 0.000 1.121 255 W CA -0.686 56.672 57.345 0.023 0.000 1.209 255 W CB 0.665 30.111 29.460 -0.023 0.000 1.420 255 W HN 0.353 nan 8.180 nan 0.000 0.516 256 Q N 3.730 123.619 119.800 0.148 0.000 2.353 256 Q HA 0.703 5.043 4.340 0.000 0.000 0.268 256 Q C -0.634 175.425 176.000 0.099 0.000 1.045 256 Q CA -1.124 54.721 55.803 0.070 0.000 0.811 256 Q CB 2.866 31.629 28.738 0.041 0.000 1.305 256 Q HN 0.611 nan 8.270 nan 0.000 0.447 257 M N 1.368 121.016 119.600 0.079 0.000 2.591 257 M HA 0.595 5.075 4.480 0.000 0.000 0.306 257 M C -0.879 175.380 176.300 -0.068 0.000 1.190 257 M CA -0.773 54.501 55.300 -0.044 0.000 0.889 257 M CB 3.029 35.556 32.600 -0.121 0.000 1.728 257 M HN 0.533 nan 8.290 nan 0.000 0.458 258 R N 1.051 121.412 120.500 -0.231 0.000 2.599 258 R HA 0.745 5.085 4.340 0.000 0.000 0.295 258 R C -2.011 174.080 176.300 -0.348 0.000 0.963 258 R CA -0.305 55.718 56.100 -0.128 0.000 0.883 258 R CB 1.488 31.740 30.300 -0.079 0.000 1.171 258 R HN 0.566 nan 8.270 nan 0.000 0.450 259 F N 2.033 121.948 119.950 -0.058 0.000 2.507 259 F HA 0.383 4.911 4.527 0.000 0.000 0.327 259 F C 1.569 177.336 175.800 -0.055 0.000 1.068 259 F CA -0.897 57.064 58.000 -0.065 0.000 0.965 259 F CB 1.675 40.632 39.000 -0.072 0.000 1.192 259 F HN 0.566 nan 8.300 nan 0.000 0.476 260 R N 0.544 121.099 120.500 0.092 0.000 2.159 260 R HA -0.159 4.181 4.340 0.000 0.000 0.237 260 R C 1.858 178.185 176.300 0.044 0.000 1.131 260 R CA 2.073 58.197 56.100 0.040 0.000 0.982 260 R CB -0.284 30.030 30.300 0.023 0.000 0.868 260 R HN 0.734 nan 8.270 nan 0.000 0.453 261 S N -1.734 114.006 115.700 0.066 0.000 2.447 261 S HA 0.087 4.557 4.470 0.000 0.000 0.233 261 S C 1.555 176.171 174.600 0.028 0.000 1.006 261 S CA 0.761 58.981 58.200 0.033 0.000 0.957 261 S CB 0.133 63.340 63.200 0.011 0.000 0.773 261 S HN 0.672 nan 8.310 nan 0.000 0.507 262 G N 0.438 109.270 108.800 0.053 0.000 2.255 262 G HA2 0.040 4.000 3.960 0.000 0.000 0.196 262 G HA3 0.040 4.000 3.960 0.000 0.000 0.196 262 G C 0.241 175.172 174.900 0.051 0.000 0.998 262 G CA -0.126 44.996 45.100 0.038 0.000 0.656 262 G HN 1.197 nan 8.290 nan 0.000 0.490 263 A N 0.606 123.464 122.820 0.063 0.000 2.445 263 A HA 0.696 5.016 4.320 0.000 0.000 0.242 263 A C 0.392 178.077 177.584 0.169 0.000 1.075 263 A CA 0.500 52.562 52.037 0.043 0.000 0.777 263 A CB 0.259 19.197 19.000 -0.103 0.000 1.013 263 A HN 0.897 nan 8.150 nan 0.000 0.493 264 L N 1.180 122.467 121.223 0.107 0.000 2.323 264 L HA 0.726 5.067 4.340 0.000 0.000 0.265 264 L C 0.234 177.180 176.870 0.126 0.000 1.012 264 L CA -0.592 54.339 54.840 0.152 0.000 0.820 264 L CB 2.381 44.487 42.059 0.079 0.000 1.334 264 L HN 0.893 nan 8.230 nan 0.000 0.427 265 S N -0.834 114.963 115.700 0.161 0.000 2.546 265 S HA 0.685 5.156 4.470 0.000 0.000 0.274 265 S C -1.248 173.386 174.600 0.058 0.000 1.121 265 S CA -0.856 57.392 58.200 0.079 0.000 0.887 265 S CB 1.804 65.072 63.200 0.114 0.000 1.094 265 S HN 0.804 nan 8.310 nan 0.000 0.474 266 H N -0.845 118.131 119.070 -0.157 0.000 2.782 266 H HA 0.854 5.410 4.556 0.000 0.000 0.347 266 H C -0.219 174.857 175.328 -0.420 0.000 1.038 266 H CA -0.824 55.069 56.048 -0.258 0.000 1.255 266 H CB 1.358 31.015 29.762 -0.174 0.000 1.623 266 H HN 0.986 nan 8.280 nan 0.000 0.525 267 G N 0.992 109.312 108.800 -0.800 0.000 2.672 267 G HA2 0.758 4.719 3.960 0.000 0.000 0.292 267 G HA3 0.758 4.719 3.960 0.000 0.000 0.292 267 G C -1.664 172.417 174.900 -1.364 0.000 1.375 267 G CA -0.687 43.751 45.100 -1.103 0.000 0.890 267 G HN 1.008 nan 8.290 nan 0.000 0.476 268 A N -0.242 122.038 122.820 -0.899 0.000 2.606 268 A HA 0.925 5.246 4.320 0.000 0.000 0.293 268 A C -0.302 177.286 177.584 0.006 0.000 1.082 268 A CA 0.005 51.786 52.037 -0.427 0.000 0.685 268 A CB 1.609 20.507 19.000 -0.169 0.000 1.284 268 A HN 2.077 nan 8.150 nan 0.000 0.408 269 S N -0.090 115.748 115.700 0.229 0.000 2.548 269 S HA 0.883 5.354 4.470 0.000 0.000 0.286 269 S C -0.537 174.085 174.600 0.037 0.000 1.098 269 S CA -0.275 58.029 58.200 0.173 0.000 0.930 269 S CB 1.676 64.999 63.200 0.204 0.000 1.070 269 S HN 1.956 nan 8.310 nan 0.000 0.480 270 S N 0.679 116.374 115.700 -0.008 0.000 2.536 270 S HA 0.592 5.063 4.470 0.000 0.000 0.271 270 S C -1.332 173.302 174.600 0.057 0.000 1.134 270 S CA -0.504 57.687 58.200 -0.014 0.000 0.897 270 S CB 1.036 64.256 63.200 0.034 0.000 1.094 270 S HN 0.705 nan 8.310 nan 0.000 0.473 271 Y N 2.326 122.643 120.300 0.030 0.000 2.449 271 Y HA 0.262 4.812 4.550 0.001 0.000 0.254 271 Y C 2.110 178.117 175.900 0.179 0.000 1.140 271 Y CA 0.371 58.546 58.100 0.126 0.000 1.272 271 Y CB 0.432 39.045 38.460 0.256 0.000 1.114 271 Y HN 0.753 nan 8.280 nan 0.000 0.525 272 S N -1.915 113.946 115.700 0.269 0.000 2.578 272 S HA 0.208 4.679 4.470 0.000 0.000 0.231 272 S C 0.521 175.206 174.600 0.142 0.000 0.994 272 S CA -0.054 58.283 58.200 0.229 0.000 0.956 272 S CB -0.323 63.014 63.200 0.227 0.000 0.870 272 S HN 0.168 nan 8.310 nan 0.000 0.494 273 T N -0.047 114.577 114.554 0.115 0.000 2.916 273 T HA 0.631 4.981 4.350 0.000 0.000 0.292 273 T C 0.026 174.767 174.700 0.068 0.000 1.055 273 T CA -0.620 61.526 62.100 0.077 0.000 1.009 273 T CB 1.227 70.129 68.868 0.056 0.000 1.118 273 T HN 0.188 nan 8.240 nan 0.000 0.497 274 T N 0.655 115.237 114.554 0.047 0.000 2.680 274 T HA 0.231 4.582 4.350 0.000 0.000 0.314 274 T C 0.416 175.128 174.700 0.020 0.000 1.045 274 T CA -0.714 61.406 62.100 0.033 0.000 1.025 274 T CB -0.567 68.313 68.868 0.021 0.000 1.000 274 T HN 0.790 nan 8.240 nan 0.000 0.535 275 T N 2.598 117.155 114.554 0.005 0.000 2.609 275 T HA 0.179 4.530 4.350 0.000 0.000 0.257 275 T C 0.051 174.732 174.700 -0.031 0.000 1.032 275 T CA 0.242 62.330 62.100 -0.020 0.000 1.244 275 T CB -0.893 67.956 68.868 -0.032 0.000 1.003 275 T HN 0.692 nan 8.240 nan 0.000 0.507 276 T N 2.686 117.217 114.554 -0.038 0.000 2.921 276 T HA 0.529 4.879 4.350 0.000 0.000 0.297 276 T C -0.241 174.411 174.700 -0.079 0.000 1.013 276 T CA -0.753 61.320 62.100 -0.046 0.000 0.990 276 T CB 1.777 70.635 68.868 -0.017 0.000 1.023 276 T HN 0.406 nan 8.240 nan 0.000 0.447 277 S N 2.848 118.471 115.700 -0.129 0.000 2.413 277 S HA 0.442 4.913 4.470 0.000 0.000 0.170 277 S C -0.837 173.594 174.600 -0.282 0.000 1.294 277 S CA -0.715 57.345 58.200 -0.233 0.000 1.201 277 S CB 0.093 63.118 63.200 -0.292 0.000 1.328 277 S HN 0.674 nan 8.310 nan 0.000 0.418 278 R N 3.279 123.663 120.500 -0.193 0.000 2.502 278 R HA 0.646 4.986 4.340 0.000 0.000 0.300 278 R C -1.847 174.502 176.300 0.081 0.000 0.984 278 R CA -0.407 55.621 56.100 -0.119 0.000 0.882 278 R CB 0.658 30.931 30.300 -0.046 0.000 1.180 278 R HN 0.343 nan 8.270 nan 0.000 0.444 279 F N 1.103 121.024 119.950 -0.049 0.000 2.532 279 F HA 0.537 5.064 4.527 0.000 0.000 0.321 279 F C 0.089 175.848 175.800 -0.067 0.000 1.089 279 F CA -1.118 56.842 58.000 -0.066 0.000 0.926 279 F CB 2.339 41.309 39.000 -0.049 0.000 1.168 279 F HN 0.398 nan 8.300 nan 0.000 0.459 280 S N 2.010 117.774 115.700 0.107 0.000 2.614 280 S HA 0.792 5.262 4.470 0.000 0.000 0.288 280 S C -1.833 172.747 174.600 -0.033 0.000 1.137 280 S CA -0.436 57.779 58.200 0.024 0.000 0.992 280 S CB 1.211 64.407 63.200 -0.006 0.000 1.026 280 S HN 0.324 nan 8.310 nan 0.000 0.486 281 V N 5.436 125.334 119.914 -0.027 0.000 2.444 281 V HA 0.501 4.622 4.120 0.000 0.000 0.294 281 V C -0.488 175.579 176.094 -0.045 0.000 1.022 281 V CA -0.655 61.607 62.300 -0.062 0.000 0.850 281 V CB 1.584 33.365 31.823 -0.071 0.000 0.992 281 V HN 0.896 nan 8.190 nan 0.000 0.426 282 Q N 2.620 122.390 119.800 -0.050 0.000 2.307 282 Q HA 0.692 5.032 4.340 0.000 0.000 0.262 282 Q C 0.261 176.237 176.000 -0.040 0.000 0.961 282 Q CA -0.320 55.462 55.803 -0.034 0.000 0.882 282 Q CB 2.439 31.164 28.738 -0.022 0.000 1.264 282 Q HN 0.920 nan 8.270 nan 0.000 0.446 283 G N 0.806 109.587 108.800 -0.032 0.000 3.013 283 G HA2 0.272 4.232 3.960 0.000 0.000 0.278 283 G HA3 0.272 4.232 3.960 0.000 0.000 0.278 283 G C -0.181 174.705 174.900 -0.022 0.000 1.353 283 G CA -0.650 44.431 45.100 -0.033 0.000 1.043 283 G HN 0.704 nan 8.290 nan 0.000 0.523 284 D N -1.826 118.561 120.400 -0.021 0.000 2.348 284 D HA 0.111 4.751 4.640 0.000 0.000 0.211 284 D C 1.787 178.081 176.300 -0.011 0.000 0.998 284 D CA 1.285 55.277 54.000 -0.014 0.000 0.873 284 D CB 0.041 40.832 40.800 -0.014 0.000 0.925 284 D HN 0.517 nan 8.370 nan 0.000 0.524 285 K N 0.341 120.734 120.400 -0.012 0.000 2.244 285 K HA 0.702 5.022 4.320 0.000 0.000 0.200 285 K C 1.187 177.784 176.600 -0.005 0.000 1.052 285 K CA 0.952 57.234 56.287 -0.009 0.000 0.980 285 K CB 0.232 32.725 32.500 -0.012 0.000 0.838 285 K HN 0.464 nan 8.250 nan 0.000 0.481 286 A N -1.134 121.682 122.820 -0.007 0.000 2.588 286 A HA 0.684 5.005 4.320 0.000 0.000 0.290 286 A C -1.636 175.946 177.584 -0.005 0.000 1.136 286 A CA -0.214 51.822 52.037 -0.001 0.000 0.681 286 A CB 1.391 20.390 19.000 -0.001 0.000 1.282 286 A HN 0.365 nan 8.150 nan 0.000 0.421 287 V N 0.631 120.546 119.914 0.001 0.000 2.588 287 V HA 0.594 4.714 4.120 0.000 0.000 0.304 287 V C -0.988 175.109 176.094 0.004 0.000 1.042 287 V CA -0.458 61.841 62.300 -0.001 0.000 0.877 287 V CB 1.433 33.257 31.823 0.002 0.000 0.996 287 V HN 0.923 nan 8.190 nan 0.000 0.425 288 L N 5.756 126.981 121.223 0.002 0.000 2.307 288 L HA 0.776 5.116 4.340 0.000 0.000 0.284 288 L C -1.025 175.859 176.870 0.022 0.000 1.023 288 L CA -0.241 54.607 54.840 0.013 0.000 0.810 288 L CB 1.445 43.513 42.059 0.015 0.000 1.231 288 L HN 0.631 nan 8.230 nan 0.000 0.423 289 L N 5.928 127.166 121.223 0.025 0.000 2.333 289 L HA 0.647 4.987 4.340 0.000 0.000 0.280 289 L C -1.121 175.765 176.870 0.027 0.000 1.004 289 L CA -0.263 54.593 54.840 0.026 0.000 0.820 289 L CB 1.586 43.653 42.059 0.013 0.000 1.247 289 L HN 0.718 nan 8.230 nan 0.000 0.416 290 M N 4.926 124.546 119.600 0.034 0.000 2.043 290 M HA 0.402 4.882 4.480 0.000 0.000 0.322 290 M C -1.358 174.893 176.300 -0.082 0.000 0.962 290 M CA -0.321 54.975 55.300 -0.007 0.000 0.927 290 M CB 1.285 33.905 32.600 0.033 0.000 1.466 290 M HN 0.511 nan 8.290 nan 0.000 0.412 291 D N 5.037 125.392 120.400 -0.075 0.000 2.354 291 D HA 0.381 5.022 4.640 0.000 0.000 0.230 291 D C -2.826 173.435 176.300 -0.065 0.000 1.361 291 D CA -1.015 52.932 54.000 -0.088 0.000 0.992 291 D CB 2.144 42.911 40.800 -0.056 0.000 1.409 291 D HN 0.134 nan 8.370 nan 0.000 0.573 292 P HA 0.389 nan 4.420 nan 0.000 0.279 292 P C -0.083 177.112 177.300 -0.176 0.000 1.239 292 P CA -0.442 62.578 63.100 -0.133 0.000 0.789 292 P CB 1.741 33.378 31.700 -0.106 0.000 0.933 293 A N 2.567 125.196 122.820 -0.319 0.000 1.887 293 A HA 0.050 4.370 4.320 0.000 0.000 0.212 293 A C 1.216 178.598 177.584 -0.337 0.000 1.198 293 A CA 1.617 53.390 52.037 -0.439 0.000 0.628 293 A CB -0.906 17.438 19.000 -1.094 0.000 0.847 293 A HN 0.551 nan 8.150 nan 0.000 0.449 294 T N -2.416 111.909 114.554 -0.381 0.000 3.448 294 T HA 0.524 4.874 4.350 0.000 0.000 0.271 294 T C 0.523 175.051 174.700 -0.288 0.000 1.002 294 T CA 0.228 62.169 62.100 -0.264 0.000 0.995 294 T CB 0.063 68.745 68.868 -0.311 0.000 1.153 294 T HN 0.471 nan 8.240 nan 0.000 0.510 295 G N 0.040 108.711 108.800 -0.215 0.000 2.616 295 G HA2 0.417 4.377 3.960 0.000 0.000 0.268 295 G HA3 0.417 4.377 3.960 0.000 0.000 0.268 295 G C 0.063 174.906 174.900 -0.096 0.000 1.213 295 G CA -0.549 44.420 45.100 -0.217 0.000 0.926 295 G HN 0.249 nan 8.290 nan 0.000 0.523 296 Y N -0.848 119.314 120.300 -0.230 0.000 2.314 296 Y HA 0.179 4.729 4.550 0.000 0.000 0.294 296 Y C 0.480 176.090 175.900 -0.484 0.000 1.119 296 Y CA 0.006 57.887 58.100 -0.365 0.000 1.179 296 Y CB -0.285 37.696 38.460 -0.798 0.000 1.025 296 Y HN 0.396 nan 8.280 nan 0.000 0.541 297 Y N -1.899 118.577 120.300 0.293 0.000 2.669 297 Y HA 0.382 4.932 4.550 0.000 0.000 0.335 297 Y C 0.438 176.387 175.900 0.081 0.000 1.116 297 Y CA -2.395 55.807 58.100 0.171 0.000 1.081 297 Y CB 0.372 38.926 38.460 0.157 0.000 1.297 297 Y HN -0.253 nan 8.280 nan 0.000 0.484 298 Q N -0.140 119.797 119.800 0.229 0.000 2.453 298 Q HA -0.237 4.103 4.340 0.000 0.000 0.294 298 Q C -1.047 174.984 176.000 0.052 0.000 1.295 298 Q CA 0.423 56.295 55.803 0.114 0.000 0.853 298 Q CB -1.547 27.254 28.738 0.105 0.000 1.193 298 Q HN 0.682 nan 8.270 nan 0.000 0.461 299 N N 0.736 119.459 118.700 0.037 0.000 2.518 299 N HA 0.486 5.226 4.740 0.000 0.000 0.266 299 N C -0.193 175.317 175.510 0.001 0.000 1.196 299 N CA -0.153 52.895 53.050 -0.003 0.000 0.947 299 N CB 0.796 39.278 38.487 -0.009 0.000 1.098 299 N HN 0.306 nan 8.380 nan 0.000 0.450 300 L N 2.612 123.826 121.223 -0.014 0.000 2.431 300 L HA 0.626 4.966 4.340 0.000 0.000 0.266 300 L C -1.000 175.867 176.870 -0.006 0.000 0.978 300 L CA -0.747 54.090 54.840 -0.005 0.000 0.822 300 L CB 1.441 43.497 42.059 -0.005 0.000 1.310 300 L HN 0.555 nan 8.230 nan 0.000 0.409 301 I N 0.928 121.502 120.570 0.006 0.000 2.603 301 I HA 0.858 5.029 4.170 0.000 0.000 0.300 301 I C -0.925 175.201 176.117 0.014 0.000 1.017 301 I CA -0.404 60.904 61.300 0.013 0.000 1.098 301 I CB 2.175 40.190 38.000 0.025 0.000 1.279 301 I HN 0.636 nan 8.210 nan 0.000 0.437 302 S N 4.339 120.049 115.700 0.016 0.000 2.575 302 S HA 0.639 5.109 4.470 0.000 0.000 0.278 302 S C -1.109 173.503 174.600 0.019 0.000 1.139 302 S CA -0.471 57.740 58.200 0.017 0.000 0.954 302 S CB 1.773 64.982 63.200 0.015 0.000 1.054 302 S HN 0.558 nan 8.310 nan 0.000 0.483 303 V N 5.728 125.654 119.914 0.021 0.000 2.350 303 V HA 0.482 4.603 4.120 0.000 0.000 0.276 303 V C -0.277 175.836 176.094 0.030 0.000 1.028 303 V CA -0.477 61.835 62.300 0.020 0.000 0.860 303 V CB 1.154 32.985 31.823 0.012 0.000 0.990 303 V HN 0.876 nan 8.190 nan 0.000 0.453 304 Q N 3.104 122.921 119.800 0.030 0.000 2.342 304 Q HA 0.799 5.139 4.340 0.000 0.000 0.267 304 Q C -0.340 175.687 176.000 0.045 0.000 1.038 304 Q CA -0.730 55.098 55.803 0.042 0.000 0.832 304 Q CB 2.683 31.438 28.738 0.028 0.000 1.323 304 Q HN 0.882 nan 8.270 nan 0.000 0.448 305 T N -2.166 112.433 114.554 0.074 0.000 2.816 305 T HA 0.513 4.864 4.350 0.000 0.000 0.299 305 T C -2.858 171.895 174.700 0.087 0.000 1.230 305 T CA -2.359 59.789 62.100 0.080 0.000 1.007 305 T CB 1.252 70.182 68.868 0.104 0.000 1.289 305 T HN 0.157 nan 8.240 nan 0.000 0.508 306 P HA 0.355 nan 4.420 nan 0.000 0.264 306 P C 1.073 178.345 177.300 -0.045 0.000 1.229 306 P CA 1.333 64.442 63.100 0.015 0.000 0.780 306 P CB 0.025 31.734 31.700 0.016 0.000 0.808 307 G N 1.983 110.696 108.800 -0.146 0.000 2.176 307 G HA2 -0.160 3.800 3.960 0.000 0.000 0.232 307 G HA3 -0.160 3.800 3.960 0.000 0.000 0.232 307 G C 0.057 174.584 174.900 -0.622 0.000 0.986 307 G CA -0.422 44.464 45.100 -0.357 0.000 0.643 307 G HN 0.647 nan 8.290 nan 0.000 0.522 308 H N -0.372 118.697 119.070 -0.001 0.000 2.768 308 H HA 0.743 5.299 4.556 0.000 0.000 0.371 308 H C -0.255 175.073 175.328 -0.000 0.000 1.151 308 H CA -0.015 56.033 56.048 -0.000 0.000 1.165 308 H CB 2.059 31.821 29.762 0.000 0.000 1.722 308 H HN 0.874 nan 8.280 nan 0.000 0.543 309 A N 2.870 125.766 122.820 0.127 0.000 2.499 309 A HA 0.308 4.628 4.320 0.000 0.000 0.280 309 A C -0.986 176.637 177.584 0.064 0.000 1.135 309 A CA -0.881 51.199 52.037 0.071 0.000 0.744 309 A CB 0.397 19.419 19.000 0.038 0.000 1.213 309 A HN 0.578 nan 8.150 nan 0.000 0.434 310 N N 2.643 121.374 118.700 0.052 0.000 2.457 310 N HA 0.370 5.111 4.740 0.000 0.000 0.250 310 N C -0.549 174.976 175.510 0.024 0.000 0.982 310 N CA -0.118 52.953 53.050 0.034 0.000 0.941 310 N CB 1.396 39.895 38.487 0.020 0.000 1.120 310 N HN 0.771 nan 8.380 nan 0.000 0.505 311 Q N 0.389 120.203 119.800 0.022 0.000 2.257 311 Q HA 0.736 5.077 4.340 0.000 0.000 0.262 311 Q C -0.715 175.294 176.000 0.015 0.000 0.997 311 Q CA -0.866 54.947 55.803 0.017 0.000 0.873 311 Q CB 1.831 30.578 28.738 0.015 0.000 1.312 311 Q HN 0.275 nan 8.270 nan 0.000 0.450 312 S N 2.409 118.118 115.700 0.014 0.000 2.549 312 S HA 0.846 5.316 4.470 0.000 0.000 0.280 312 S C -0.602 174.006 174.600 0.013 0.000 1.109 312 S CA -0.808 57.401 58.200 0.014 0.000 0.905 312 S CB 1.617 64.826 63.200 0.015 0.000 1.081 312 S HN 0.717 nan 8.310 nan 0.000 0.477 313 M N -0.122 119.486 119.600 0.013 0.000 3.196 313 M HA 0.499 4.979 4.480 0.000 0.000 0.279 313 M C -1.966 174.343 176.300 0.015 0.000 1.173 313 M CA -0.868 54.441 55.300 0.014 0.000 0.820 313 M CB 0.650 33.256 32.600 0.010 0.000 1.621 313 M HN 0.422 nan 8.290 nan 0.000 0.521 314 M N 1.983 121.594 119.600 0.018 0.000 2.243 314 M HA 0.437 4.917 4.480 0.000 0.000 0.341 314 M C -2.176 174.125 176.300 0.002 0.000 1.130 314 M CA -1.325 53.986 55.300 0.018 0.000 1.162 314 M CB -0.971 31.646 32.600 0.029 0.000 1.497 314 M HN 0.418 nan 8.290 nan 0.000 0.456 315 P HA 0.120 nan 4.420 nan 0.000 0.274 315 P C 0.442 177.705 177.300 -0.061 0.000 1.237 315 P CA -0.320 62.777 63.100 -0.005 0.000 0.793 315 P CB 0.361 32.081 31.700 0.033 0.000 0.977 316 Q N 0.370 120.087 119.800 -0.140 0.000 2.331 316 Q HA -0.011 4.329 4.340 0.000 0.000 0.203 316 Q C 0.401 176.029 176.000 -0.619 0.000 0.944 316 Q CA 1.774 57.342 55.803 -0.391 0.000 0.892 316 Q CB -0.291 28.141 28.738 -0.509 0.000 0.983 316 Q HN 0.435 nan 8.270 nan 0.000 0.482 317 F N 0.997 120.963 119.950 0.027 0.000 2.819 317 F HA 0.387 4.915 4.527 0.001 0.000 0.325 317 F C 1.087 176.907 175.800 0.033 0.000 1.041 317 F CA -0.706 57.311 58.000 0.028 0.000 1.184 317 F CB 0.752 39.768 39.000 0.027 0.000 1.019 317 F HN -0.004 nan 8.300 nan 0.000 0.590 318 I N -1.395 119.283 120.570 0.179 0.000 2.910 318 I HA 0.596 4.767 4.170 0.000 0.000 0.310 318 I C -0.831 175.334 176.117 0.081 0.000 1.043 318 I CA -1.106 60.270 61.300 0.127 0.000 1.053 318 I CB 2.542 40.610 38.000 0.114 0.000 1.242 318 I HN 0.034 nan 8.210 nan 0.000 0.452 319 M N 5.188 124.831 119.600 0.072 0.000 1.960 319 M HA 0.409 4.889 4.480 0.000 0.000 0.271 319 M C -2.369 173.961 176.300 0.051 0.000 0.862 319 M CA -1.506 53.828 55.300 0.058 0.000 0.854 319 M CB 1.489 34.125 32.600 0.060 0.000 1.575 319 M HN 0.360 nan 8.290 nan 0.000 0.375 320 P HA 0.121 nan 4.420 nan 0.000 0.226 320 P C -0.287 177.034 177.300 0.034 0.000 1.153 320 P CA 0.562 63.684 63.100 0.037 0.000 0.777 320 P CB 0.273 31.993 31.700 0.034 0.000 0.794 321 A N -1.262 121.581 122.820 0.038 0.000 2.566 321 A HA 0.578 4.898 4.320 0.000 0.000 0.292 321 A C -0.686 176.924 177.584 0.044 0.000 1.112 321 A CA -0.555 51.505 52.037 0.038 0.000 0.707 321 A CB 0.818 19.839 19.000 0.035 0.000 1.302 321 A HN -0.171 nan 8.150 nan 0.000 0.409 322 N N 0.259 118.986 118.700 0.045 0.000 2.408 322 N HA 0.276 5.016 4.740 0.000 0.000 0.260 322 N C 0.039 175.580 175.510 0.052 0.000 1.242 322 N CA -0.175 52.904 53.050 0.048 0.000 0.959 322 N CB 0.474 38.984 38.487 0.039 0.000 1.201 322 N HN 0.854 nan 8.380 nan 0.000 0.511 323 N N -0.781 117.960 118.700 0.067 0.000 2.444 323 N HA -0.015 4.725 4.740 0.000 0.000 0.255 323 N C 0.995 176.512 175.510 0.012 0.000 1.255 323 N CA -0.233 52.859 53.050 0.070 0.000 0.933 323 N CB 0.439 39.025 38.487 0.165 0.000 1.143 323 N HN 0.599 nan 8.380 nan 0.000 0.453 324 Q N -0.114 119.621 119.800 -0.108 0.000 2.181 324 Q HA -0.210 4.131 4.340 0.000 0.000 0.205 324 Q C 0.746 176.594 176.000 -0.254 0.000 0.980 324 Q CA 1.393 57.069 55.803 -0.211 0.000 0.862 324 Q CB -0.461 28.069 28.738 -0.347 0.000 0.905 324 Q HN 0.697 nan 8.270 nan 0.000 0.429 325 F N 1.733 121.687 119.950 0.007 0.000 2.098 325 F HA -0.038 4.489 4.527 0.001 0.000 0.294 325 F C 2.691 178.403 175.800 -0.147 0.000 1.107 325 F CA 1.228 59.186 58.000 -0.070 0.000 1.234 325 F CB -0.680 38.252 39.000 -0.114 0.000 1.002 325 F HN -0.003 nan 8.300 nan 0.000 0.472 326 S N 0.132 115.867 115.700 0.059 0.000 2.382 326 S HA -0.146 4.325 4.470 0.000 0.000 0.228 326 S C 2.294 176.846 174.600 -0.080 0.000 1.027 326 S CA 1.030 59.197 58.200 -0.054 0.000 0.991 326 S CB -0.718 62.483 63.200 0.002 0.000 0.823 326 S HN 0.354 nan 8.310 nan 0.000 0.469 327 A N 1.062 123.856 122.820 -0.045 0.000 1.969 327 A HA -0.122 4.198 4.320 0.000 0.000 0.218 327 A C 2.081 179.543 177.584 -0.202 0.000 1.169 327 A CA 1.385 53.394 52.037 -0.047 0.000 0.635 327 A CB -0.530 18.495 19.000 0.042 0.000 0.810 327 A HN 0.551 nan 8.150 nan 0.000 0.445 328 Q N -0.386 119.237 119.800 -0.296 0.000 2.083 328 Q HA -0.067 4.274 4.340 0.000 0.000 0.198 328 Q C 1.971 177.748 176.000 -0.371 0.000 0.969 328 Q CA 1.160 56.621 55.803 -0.570 0.000 0.838 328 Q CB -0.174 28.392 28.738 -0.286 0.000 0.900 328 Q HN 0.668 nan 8.270 nan 0.000 0.436 329 L N 0.710 121.763 121.223 -0.283 0.000 2.046 329 L HA -0.190 4.151 4.340 0.000 0.000 0.208 329 L C 1.896 178.719 176.870 -0.078 0.000 1.077 329 L CA 1.148 55.820 54.840 -0.280 0.000 0.747 329 L CB -0.279 41.466 42.059 -0.522 0.000 0.896 329 L HN 0.215 nan 8.230 nan 0.000 0.432 330 D N -1.645 118.701 120.400 -0.090 0.000 2.277 330 D HA -0.161 4.479 4.640 0.000 0.000 0.208 330 D C 1.910 178.163 176.300 -0.080 0.000 0.962 330 D CA 0.750 54.738 54.000 -0.020 0.000 0.865 330 D CB 0.046 40.863 40.800 0.029 0.000 0.939 330 D HN 0.323 nan 8.370 nan 0.000 0.510 331 H N 0.220 119.152 119.070 -0.229 0.000 2.353 331 H HA -0.069 4.487 4.556 0.000 0.000 0.300 331 H C 1.895 177.077 175.328 -0.244 0.000 1.090 331 H CA 1.113 57.014 56.048 -0.245 0.000 1.327 331 H CB -0.172 29.327 29.762 -0.440 0.000 1.383 331 H HN 0.052 nan 8.280 nan 0.000 0.508 332 L N 0.177 121.228 121.223 -0.287 0.000 2.093 332 L HA 0.062 4.402 4.340 0.000 0.000 0.208 332 L C 2.354 178.790 176.870 -0.724 0.000 1.085 332 L CA 1.817 56.441 54.840 -0.361 0.000 0.755 332 L CB -1.198 40.772 42.059 -0.148 0.000 0.904 332 L HN 0.354 nan 8.230 nan 0.000 0.435 333 A N -0.886 121.370 122.820 -0.940 0.000 1.877 333 A HA -0.184 4.136 4.320 0.000 0.000 0.216 333 A C 2.228 179.365 177.584 -0.745 0.000 1.186 333 A CA 1.781 52.957 52.037 -1.434 0.000 0.620 333 A CB -0.887 17.649 19.000 -0.773 0.000 0.822 333 A HN 0.435 nan 8.150 nan 0.000 0.443 334 E N -0.847 119.062 120.200 -0.485 0.000 2.150 334 E HA 0.016 4.367 4.350 0.000 0.000 0.193 334 E C 2.339 178.732 176.600 -0.344 0.000 0.985 334 E CA 0.922 57.103 56.400 -0.365 0.000 0.814 334 E CB -0.538 29.013 29.700 -0.248 0.000 0.752 334 E HN 0.775 nan 8.360 nan 0.000 0.466 335 A N 0.047 122.617 122.820 -0.418 0.000 1.970 335 A HA -0.016 4.304 4.320 0.000 0.000 0.216 335 A C 2.458 179.888 177.584 -0.257 0.000 1.170 335 A CA 1.076 52.916 52.037 -0.329 0.000 0.645 335 A CB -0.309 18.474 19.000 -0.362 0.000 0.816 335 A HN 0.332 nan 8.150 nan 0.000 0.447 336 V N -0.058 119.656 119.914 -0.333 0.000 2.346 336 V HA -0.180 3.941 4.120 0.000 0.000 0.244 336 V C 2.377 178.391 176.094 -0.135 0.000 1.037 336 V CA 1.862 64.010 62.300 -0.254 0.000 1.029 336 V CB -0.464 31.156 31.823 -0.338 0.000 0.663 336 V HN 0.562 nan 8.190 nan 0.000 0.454 337 I N 0.541 121.009 120.570 -0.169 0.000 2.252 337 I HA -0.207 3.964 4.170 0.000 0.000 0.245 337 I C 1.692 177.746 176.117 -0.105 0.000 1.102 337 I CA 1.858 63.090 61.300 -0.113 0.000 1.385 337 I CB -0.340 37.561 38.000 -0.165 0.000 1.064 337 I HN 0.396 nan 8.210 nan 0.000 0.414 338 N N 0.566 119.186 118.700 -0.134 0.000 2.336 338 N HA 0.072 4.812 4.740 0.000 0.000 0.189 338 N C 0.633 176.097 175.510 -0.076 0.000 1.113 338 N CA 0.654 53.645 53.050 -0.099 0.000 0.858 338 N CB -0.043 38.381 38.487 -0.105 0.000 0.970 338 N HN 0.440 nan 8.380 nan 0.000 0.471 339 N N 0.771 119.425 118.700 -0.077 0.000 2.747 339 N HA -0.251 4.489 4.740 0.000 0.000 0.249 339 N C -0.324 175.156 175.510 -0.050 0.000 1.107 339 N CA 1.564 54.584 53.050 -0.051 0.000 0.707 339 N CB -2.321 36.150 38.487 -0.027 0.000 1.054 339 N HN 0.463 nan 8.380 nan 0.000 0.555 340 K N -0.387 119.968 120.400 -0.075 0.000 2.139 340 K HA 0.792 5.112 4.320 0.000 0.000 0.243 340 K C -2.735 173.828 176.600 -0.061 0.000 0.983 340 K CA -1.801 54.449 56.287 -0.062 0.000 0.890 340 K CB 1.909 34.366 32.500 -0.071 0.000 1.090 340 K HN 0.245 nan 8.250 nan 0.000 0.445 341 P HA 0.093 nan 4.420 nan 0.000 0.278 341 P C -0.485 176.826 177.300 0.019 0.000 1.258 341 P CA -0.572 62.527 63.100 -0.002 0.000 0.811 341 P CB 0.878 32.587 31.700 0.015 0.000 1.063 342 V N 2.853 122.807 119.914 0.067 0.000 2.607 342 V HA 0.144 4.264 4.120 0.000 0.000 0.289 342 V C 2.174 178.436 176.094 0.280 0.000 1.053 342 V CA -0.159 62.250 62.300 0.182 0.000 0.996 342 V CB 0.807 32.723 31.823 0.155 0.000 0.995 342 V HN 0.588 nan 8.190 nan 0.000 0.476 343 R N 2.182 122.978 120.500 0.493 0.000 2.148 343 R HA 0.043 4.384 4.340 0.000 0.000 0.223 343 R C 0.409 176.838 176.300 0.215 0.000 1.088 343 R CA 0.893 57.146 56.100 0.255 0.000 0.985 343 R CB 0.257 30.627 30.300 0.117 0.000 0.880 343 R HN 0.672 nan 8.270 nan 0.000 0.451 344 S N 2.365 118.282 115.700 0.361 0.000 2.080 344 S HA 0.319 4.789 4.470 0.000 0.000 0.162 344 S C -2.464 172.338 174.600 0.337 0.000 1.618 344 S CA -1.189 57.255 58.200 0.408 0.000 1.200 344 S CB 1.799 65.354 63.200 0.592 0.000 1.135 344 S HN 0.248 nan 8.310 nan 0.000 0.455 345 P HA 0.268 nan 4.420 nan 0.000 0.282 345 P C 1.147 178.584 177.300 0.228 0.000 1.287 345 P CA -0.347 62.883 63.100 0.217 0.000 0.792 345 P CB 0.574 32.371 31.700 0.163 0.000 1.163 346 G N 0.097 109.012 108.800 0.192 0.000 2.470 346 G HA2 -0.228 3.732 3.960 0.000 0.000 0.220 346 G HA3 -0.228 3.732 3.960 0.000 0.000 0.220 346 G C 1.192 176.191 174.900 0.165 0.000 1.121 346 G CA 0.647 45.854 45.100 0.179 0.000 0.766 346 G HN 0.478 nan 8.290 nan 0.000 0.553 347 E N -0.043 120.262 120.200 0.176 0.000 2.152 347 E HA 0.011 4.362 4.350 0.000 0.000 0.192 347 E C 2.227 178.969 176.600 0.237 0.000 0.983 347 E CA 1.031 57.557 56.400 0.210 0.000 0.818 347 E CB -0.012 29.831 29.700 0.239 0.000 0.758 347 E HN 0.524 nan 8.360 nan 0.000 0.467 348 E N 0.094 120.443 120.200 0.248 0.000 2.112 348 E HA -0.054 4.296 4.350 0.000 0.000 0.190 348 E C 2.005 178.701 176.600 0.160 0.000 0.979 348 E CA 1.443 57.958 56.400 0.191 0.000 0.814 348 E CB -0.516 29.317 29.700 0.222 0.000 0.762 348 E HN 0.193 nan 8.360 nan 0.000 0.460 349 G N 0.479 109.445 108.800 0.278 0.000 2.403 349 G HA2 -0.224 3.737 3.960 0.000 0.000 0.216 349 G HA3 -0.224 3.737 3.960 0.000 0.000 0.216 349 G C 1.637 176.627 174.900 0.150 0.000 1.154 349 G CA 0.745 46.033 45.100 0.313 0.000 0.784 349 G HN 0.328 nan 8.290 nan 0.000 0.538 350 M N -0.098 119.556 119.600 0.090 0.000 2.229 350 M HA -0.041 4.439 4.480 0.000 0.000 0.264 350 M C 2.589 178.859 176.300 -0.050 0.000 1.063 350 M CA 1.695 57.008 55.300 0.022 0.000 1.114 350 M CB 0.035 32.648 32.600 0.022 0.000 1.387 350 M HN 0.325 nan 8.290 nan 0.000 0.420 351 Q N 0.719 120.445 119.800 -0.123 0.000 2.119 351 Q HA -0.193 4.148 4.340 0.000 0.000 0.201 351 Q C 1.284 177.236 176.000 -0.079 0.000 0.972 351 Q CA 2.117 57.783 55.803 -0.228 0.000 0.847 351 Q CB -0.223 28.038 28.738 -0.796 0.000 0.903 351 Q HN 0.467 nan 8.270 nan 0.000 0.433 352 D N -1.032 119.344 120.400 -0.040 0.000 2.144 352 D HA -0.090 4.550 4.640 0.000 0.000 0.200 352 D C 1.802 178.087 176.300 -0.025 0.000 0.978 352 D CA 1.140 55.134 54.000 -0.010 0.000 0.833 352 D CB 0.031 40.876 40.800 0.076 0.000 0.961 352 D HN 0.171 nan 8.370 nan 0.000 0.470 353 V N 0.614 120.526 119.914 -0.004 0.000 2.427 353 V HA -0.157 3.963 4.120 0.000 0.000 0.248 353 V C 2.510 178.584 176.094 -0.033 0.000 1.051 353 V CA 1.286 63.577 62.300 -0.015 0.000 1.048 353 V CB -0.305 31.523 31.823 0.009 0.000 0.666 353 V HN 0.118 nan 8.190 nan 0.000 0.456 354 R N -0.542 119.931 120.500 -0.046 0.000 2.090 354 R HA -0.018 4.322 4.340 0.000 0.000 0.228 354 R C 2.254 178.614 176.300 0.101 0.000 1.110 354 R CA 1.154 57.204 56.100 -0.082 0.000 0.973 354 R CB -0.149 29.989 30.300 -0.270 0.000 0.869 354 R HN 0.428 nan 8.270 nan 0.000 0.440 355 L N 0.102 121.415 121.223 0.150 0.000 2.156 355 L HA -0.114 4.227 4.340 0.000 0.000 0.208 355 L C 2.236 179.057 176.870 -0.082 0.000 1.095 355 L CA 0.878 55.790 54.840 0.119 0.000 0.770 355 L CB -0.146 41.924 42.059 0.018 0.000 0.914 355 L HN 0.213 nan 8.230 nan 0.000 0.439 356 I N -0.767 119.700 120.570 -0.171 0.000 2.315 356 I HA -0.261 3.909 4.170 0.000 0.000 0.248 356 I C 2.567 178.474 176.117 -0.350 0.000 1.117 356 I CA 0.868 61.942 61.300 -0.376 0.000 1.404 356 I CB -0.089 37.708 38.000 -0.338 0.000 1.071 356 I HN 0.317 nan 8.210 nan 0.000 0.419 357 Q N 0.303 120.055 119.800 -0.079 0.000 2.119 357 Q HA -0.078 4.262 4.340 0.000 0.000 0.201 357 Q C 2.380 178.425 176.000 0.075 0.000 0.972 357 Q CA 1.675 57.520 55.803 0.069 0.000 0.847 357 Q CB -0.442 28.327 28.738 0.052 0.000 0.903 357 Q HN 0.543 nan 8.270 nan 0.000 0.433 358 A N 0.340 123.196 122.820 0.059 0.000 1.930 358 A HA -0.086 4.235 4.320 0.000 0.000 0.217 358 A C 2.147 179.750 177.584 0.030 0.000 1.175 358 A CA 0.831 52.925 52.037 0.095 0.000 0.627 358 A CB -0.504 18.611 19.000 0.192 0.000 0.815 358 A HN 0.307 nan 8.150 nan 0.000 0.443 359 I N -1.829 118.697 120.570 -0.073 0.000 2.315 359 I HA -0.215 3.956 4.170 0.000 0.000 0.248 359 I C 2.213 178.318 176.117 -0.020 0.000 1.117 359 I CA 1.047 62.277 61.300 -0.116 0.000 1.404 359 I CB -0.258 37.535 38.000 -0.345 0.000 1.071 359 I HN 0.332 nan 8.210 nan 0.000 0.419 360 Y N 0.762 121.041 120.300 -0.035 0.000 2.293 360 Y HA -0.196 4.354 4.550 0.001 0.000 0.291 360 Y C 2.566 178.461 175.900 -0.008 0.000 1.137 360 Y CA 0.960 59.043 58.100 -0.029 0.000 1.202 360 Y CB -0.584 37.854 38.460 -0.037 0.000 0.990 360 Y HN 0.244 nan 8.280 nan 0.000 0.537 361 E N -0.331 119.968 120.200 0.165 0.000 2.072 361 E HA -0.141 4.210 4.350 0.000 0.000 0.190 361 E C 2.296 178.947 176.600 0.085 0.000 0.982 361 E CA 0.862 57.324 56.400 0.103 0.000 0.803 361 E CB -0.037 29.715 29.700 0.087 0.000 0.755 361 E HN 0.349 nan 8.360 nan 0.000 0.453 362 A N 0.929 123.799 122.820 0.084 0.000 1.969 362 A HA -0.019 4.301 4.320 0.000 0.000 0.218 362 A C 2.250 179.890 177.584 0.094 0.000 1.169 362 A CA 1.500 53.583 52.037 0.077 0.000 0.635 362 A CB -0.384 18.657 19.000 0.067 0.000 0.810 362 A HN 0.363 nan 8.150 nan 0.000 0.445 363 A N -0.099 122.784 122.820 0.106 0.000 1.970 363 A HA -0.028 4.292 4.320 0.000 0.000 0.216 363 A C 2.201 179.826 177.584 0.068 0.000 1.170 363 A CA 1.382 53.479 52.037 0.100 0.000 0.645 363 A CB -0.381 18.680 19.000 0.102 0.000 0.816 363 A HN 0.590 nan 8.150 nan 0.000 0.447 364 R N 0.048 120.586 120.500 0.064 0.000 2.062 364 R HA -0.105 4.235 4.340 0.000 0.000 0.229 364 R C 2.181 178.508 176.300 0.046 0.000 1.128 364 R CA 2.242 58.364 56.100 0.038 0.000 0.960 364 R CB -0.630 29.688 30.300 0.029 0.000 0.855 364 R HN 0.526 nan 8.270 nan 0.000 0.432 365 T N -3.544 111.043 114.554 0.054 0.000 2.978 365 T HA 0.176 4.526 4.350 0.000 0.000 0.262 365 T C 1.494 176.230 174.700 0.060 0.000 1.063 365 T CA 0.732 62.862 62.100 0.051 0.000 1.140 365 T CB 0.061 68.957 68.868 0.047 0.000 0.886 365 T HN 0.496 nan 8.240 nan 0.000 0.470 366 G N 1.003 109.848 108.800 0.076 0.000 2.141 366 G HA2 0.068 4.028 3.960 0.000 0.000 0.242 366 G HA3 0.068 4.028 3.960 0.000 0.000 0.242 366 G C 0.183 175.123 174.900 0.066 0.000 0.982 366 G CA 0.438 45.591 45.100 0.089 0.000 0.662 366 G HN 1.001 nan 8.290 nan 0.000 0.527 367 R N -0.151 120.383 120.500 0.056 0.000 2.873 367 R HA 0.967 5.307 4.340 0.000 0.000 0.264 367 R C -2.898 173.427 176.300 0.040 0.000 1.026 367 R CA -1.146 54.979 56.100 0.042 0.000 1.002 367 R CB 0.530 30.851 30.300 0.035 0.000 1.174 367 R HN 0.225 nan 8.270 nan 0.000 0.488 368 P HA 0.481 nan 4.420 nan 0.000 0.282 368 P C -0.967 176.341 177.300 0.014 0.000 1.249 368 P CA -0.461 62.649 63.100 0.017 0.000 0.806 368 P CB 1.433 33.134 31.700 0.002 0.000 0.984 369 V N 2.935 122.852 119.914 0.006 0.000 2.487 369 V HA 0.282 4.402 4.120 0.000 0.000 0.298 369 V C 0.489 176.565 176.094 -0.029 0.000 1.028 369 V CA -0.824 61.483 62.300 0.012 0.000 0.860 369 V CB 1.566 33.412 31.823 0.039 0.000 0.991 369 V HN 0.593 nan 8.190 nan 0.000 0.427 370 N N 2.658 121.346 118.700 -0.020 0.000 2.497 370 N HA 0.122 4.862 4.740 0.000 0.000 0.271 370 N C 0.527 175.961 175.510 -0.126 0.000 1.142 370 N CA 0.417 53.424 53.050 -0.071 0.000 0.965 370 N CB 1.661 40.132 38.487 -0.026 0.000 1.077 370 N HN 0.870 nan 8.380 nan 0.000 0.462 371 T N -0.870 113.462 114.554 -0.369 0.000 3.200 371 T HA 0.057 4.408 4.350 0.000 0.000 0.284 371 T C 0.033 174.075 174.700 -1.097 0.000 1.009 371 T CA -0.530 60.993 62.100 -0.963 0.000 0.907 371 T CB -0.026 68.201 68.868 -1.068 0.000 1.120 371 T HN 0.279 nan 8.240 nan 0.000 0.534 372 D N 2.280 122.396 120.400 -0.473 0.000 2.545 372 D HA 0.165 4.805 4.640 0.000 0.000 0.227 372 D C 0.126 176.376 176.300 -0.082 0.000 1.150 372 D CA -0.743 53.082 54.000 -0.292 0.000 1.046 372 D CB -0.351 40.364 40.800 -0.141 0.000 1.098 372 D HN 0.734 nan 8.370 nan 0.000 0.502 373 W N 1.624 122.942 121.300 0.029 0.000 2.991 373 W HA 0.447 5.107 4.660 0.000 0.000 0.391 373 W C 1.002 177.558 176.519 0.062 0.000 1.054 373 W CA -0.714 56.655 57.345 0.040 0.000 1.856 373 W CB -0.788 28.692 29.460 0.033 0.000 1.132 373 W HN 0.267 nan 8.180 nan 0.000 0.601 374 G N 1.219 110.169 108.800 0.249 0.000 2.225 374 G HA2 -0.375 3.585 3.960 0.000 0.000 0.264 374 G HA3 -0.375 3.585 3.960 0.000 0.000 0.264 374 G C -0.396 174.660 174.900 0.260 0.000 1.060 374 G CA 0.092 45.315 45.100 0.204 0.000 0.833 374 G HN 0.606 nan 8.290 nan 0.000 0.498 375 Y N 0.214 120.657 120.300 0.239 0.000 2.335 375 Y HA 0.524 5.074 4.550 0.001 0.000 0.331 375 Y C 0.081 176.057 175.900 0.127 0.000 1.094 375 Y CA -0.644 57.584 58.100 0.214 0.000 1.253 375 Y CB 1.259 39.897 38.460 0.296 0.000 1.203 375 Y HN 0.203 nan 8.280 nan 0.000 0.508 376 V N 7.859 127.417 119.914 -0.592 0.000 2.487 376 V HA 0.353 4.473 4.120 0.000 0.000 0.298 376 V C -0.534 175.029 176.094 -0.886 0.000 1.028 376 V CA -1.061 60.934 62.300 -0.507 0.000 0.860 376 V CB 1.422 33.105 31.823 -0.233 0.000 0.991 376 V HN 0.684 nan 8.190 nan 0.000 0.427 377 R N 4.121 124.222 120.500 -0.664 0.000 2.291 377 R HA 0.476 4.816 4.340 0.000 0.000 0.333 377 R C 0.181 176.250 176.300 -0.386 0.000 1.082 377 R CA 0.333 56.077 56.100 -0.593 0.000 0.948 377 R CB 0.370 30.170 30.300 -0.835 0.000 1.009 377 R HN 0.851 nan 8.270 nan 0.000 0.460 378 Q N 2.936 122.567 119.800 -0.281 0.000 2.293 378 Q HA 0.413 4.753 4.340 0.000 0.000 0.263 378 Q C 1.220 177.140 176.000 -0.133 0.000 1.002 378 Q CA -0.040 55.665 55.803 -0.164 0.000 0.910 378 Q CB 0.632 29.311 28.738 -0.099 0.000 1.185 378 Q HN 1.186 nan 8.270 nan 0.000 0.401 379 G N 0.939 109.672 108.800 -0.110 0.000 2.157 379 G HA2 0.233 4.194 3.960 0.000 0.000 0.248 379 G HA3 0.233 4.194 3.960 0.000 0.000 0.248 379 G C 1.186 176.022 174.900 -0.108 0.000 0.979 379 G CA 0.676 45.728 45.100 -0.080 0.000 0.650 379 G HN 2.697 nan 8.290 nan 0.000 0.529 380 G N -1.858 106.840 108.800 -0.170 0.000 2.796 380 G HA2 0.121 4.081 3.960 0.000 0.000 0.571 380 G HA3 0.121 4.081 3.960 0.000 0.000 0.571 380 G C -0.090 174.635 174.900 -0.293 0.000 1.370 380 G CA -0.015 44.988 45.100 -0.162 0.000 0.856 380 G HN 1.188 nan 8.290 nan 0.000 0.538 381 Y N 0.000 120.245 120.300 -0.091 0.000 2.660 381 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 381 Y CA 0.000 58.016 58.100 -0.140 0.000 1.940 381 Y CB 0.000 38.435 38.460 -0.041 0.000 1.050 381 Y HN 0.000 nan 8.280 nan 0.000 0.758