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_D 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 -0.851 113.703 114.554 -0.001 0.000 2.930 2 T HA 0.744 5.095 4.350 0.001 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 1.970 123.191 121.223 -0.003 0.000 2.436 3 L HA 0.390 4.731 4.340 0.001 0.000 0.265 3 L C -1.641 175.227 176.870 -0.004 0.000 1.168 3 L CA -1.870 52.967 54.840 -0.004 0.000 0.815 3 L CB 0.466 42.521 42.059 -0.006 0.000 1.109 3 L HN 0.554 nan 8.230 nan 0.000 0.462 4 P HA 0.125 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 -0.415 62.683 63.100 -0.002 0.000 0.798 4 P CB 1.032 32.730 31.700 -0.003 0.000 0.979 5 A N 2.523 125.342 122.820 -0.001 0.000 1.917 5 A HA -0.155 4.166 4.320 0.001 0.000 0.219 5 A C 2.226 179.809 177.584 -0.003 0.000 1.182 5 A CA 2.320 54.356 52.037 -0.001 0.000 0.633 5 A CB -1.760 17.241 19.000 0.002 0.000 0.819 5 A HN 0.667 nan 8.150 nan 0.000 0.448 6 G N -1.307 107.491 108.800 -0.004 0.000 2.448 6 G HA2 0.134 4.095 3.960 0.001 0.000 0.218 6 G HA3 0.134 4.095 3.960 0.001 0.000 0.218 6 G C 1.559 176.450 174.900 -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 1.975 7 A HA 0.132 4.453 4.320 0.001 0.000 0.215 7 A C 2.638 180.213 177.584 -0.014 0.000 1.170 7 A CA 1.905 53.931 52.037 -0.018 0.000 0.656 7 A CB -0.403 18.587 19.000 -0.017 0.000 0.821 7 A HN 0.577 nan 8.150 nan 0.000 0.449 8 S N -0.801 114.893 115.700 -0.010 0.000 2.461 8 S HA -0.074 4.396 4.470 0.001 0.000 0.228 8 S C 1.610 176.206 174.600 -0.007 0.000 1.005 8 S CA 0.954 59.150 58.200 -0.008 0.000 0.942 8 S CB -0.257 62.940 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 4.575 4.340 0.001 0.000 0.203 9 Q C -0.480 175.515 176.000 -0.008 0.000 0.932 9 Q CA -0.081 55.718 55.803 -0.006 0.000 0.945 9 Q CB 0.326 29.061 28.738 -0.004 0.000 1.045 9 Q HN 0.413 nan 8.270 nan 0.000 0.511 10 V N 3.826 123.734 119.914 -0.011 0.000 2.508 10 V HA 0.120 4.241 4.120 0.001 0.000 0.281 10 V C -1.706 174.382 176.094 -0.010 0.000 1.041 10 V CA -1.283 61.009 62.300 -0.012 0.000 1.016 10 V CB 0.169 31.982 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 0.660 177.956 177.300 -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 -2.870 111.680 114.554 -0.007 0.000 3.081 12 T HA 0.075 4.426 4.350 0.001 0.000 0.250 12 T C 0.831 175.527 174.700 -0.006 0.000 1.100 12 T CA 0.347 62.443 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 0.001 0.000 0.283 13 T C -2.700 171.997 174.700 -0.004 0.000 1.005 13 T CA -1.600 60.498 62.100 -0.004 0.000 1.041 13 T CB 1.094 69.960 68.868 -0.003 0.000 1.042 13 T HN 0.025 nan 8.240 nan 0.000 0.505 14 P HA 0.473 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 0.443 32.142 31.700 -0.002 0.000 0.825 15 A N 3.008 125.826 122.820 -0.003 0.000 2.587 15 A HA 0.743 5.063 4.320 0.001 0.000 0.293 15 A C -0.070 177.513 177.584 -0.002 0.000 1.087 15 A CA -0.521 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 0.407 109.207 108.800 0.000 0.000 2.432 16 G HA2 0.529 4.490 3.960 0.001 0.000 0.257 16 G HA3 0.529 4.490 3.960 0.001 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 0.793 121.293 120.500 0.000 0.000 2.930 17 R HA 0.464 4.805 4.340 0.001 0.000 0.257 17 R C -1.757 174.546 176.300 0.005 0.000 1.107 17 R CA -1.236 54.863 56.100 -0.002 0.000 0.999 17 R CB 1.290 31.584 30.300 -0.010 0.000 1.209 17 R HN 0.492 nan 8.270 nan 0.000 0.486 18 P HA 0.217 nan 4.420 nan 0.000 0.293 18 P C -0.331 176.985 177.300 0.027 0.000 1.298 18 P CA -0.401 62.711 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 1.109 120.735 119.600 0.043 0.000 2.185 19 M HA 0.228 4.708 4.480 0.001 0.000 0.357 19 M C -1.775 174.572 176.300 0.079 0.000 1.260 19 M CA -1.422 53.910 55.300 0.053 0.000 1.124 19 M CB 0.055 32.688 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 32.200 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 0.001 0.000 0.330 21 Y C 1.095 177.006 175.900 0.017 0.000 1.129 21 Y CA -0.930 57.178 58.100 0.013 0.000 1.365 21 Y CB -0.237 38.229 38.460 0.010 0.000 1.233 21 Y HN 0.360 nan 8.280 nan 0.000 0.529 22 A N 5.117 128.014 122.820 0.128 0.000 2.301 22 A HA 0.579 4.900 4.320 0.001 0.000 0.298 22 A C 0.483 178.112 177.584 0.076 0.000 1.185 22 A CA -0.537 51.550 52.037 0.083 0.000 0.830 22 A CB -0.289 18.740 19.000 0.048 0.000 1.112 22 A HN 0.852 nan 8.150 nan 0.000 0.508 23 I N -0.649 119.970 120.570 0.082 0.000 3.966 23 I HA 0.495 4.666 4.170 0.001 0.000 0.324 23 I C 0.173 176.334 176.117 0.073 0.000 1.517 23 I CA -0.283 61.066 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 1.958 122.495 120.500 0.062 0.000 2.690 24 R HA 0.495 4.836 4.340 0.001 0.000 0.269 24 R C -3.234 173.092 176.300 0.044 0.000 1.037 24 R CA -1.218 54.916 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 0.232 nan 4.420 nan 0.000 0.276 25 P C -0.349 176.963 177.300 0.021 0.000 1.253 25 P CA 0.015 63.130 63.100 0.025 0.000 0.766 25 P CB 0.508 32.221 31.700 0.023 0.000 0.845 26 M N 4.984 124.593 119.600 0.014 0.000 2.359 26 M HA 0.408 4.889 4.480 0.001 0.000 0.322 26 M C -2.186 174.108 176.300 -0.010 0.000 1.166 26 M CA -2.205 53.103 55.300 0.013 0.000 1.067 26 M CB 0.601 33.213 32.600 0.021 0.000 1.523 26 M HN 0.111 nan 8.290 nan 0.000 0.467 27 P HA 0.292 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 0.063 63.149 63.100 -0.023 0.000 0.798 27 P CB 1.571 33.276 31.700 0.009 0.000 0.979 28 E N 0.576 120.734 120.200 -0.068 0.000 2.645 28 E HA 0.080 4.431 4.350 0.001 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 0.228 29.899 29.700 -0.049 0.000 2.013 28 E HN 0.659 nan 8.360 nan 0.000 0.537 29 D N -1.889 118.551 120.400 0.067 0.000 2.801 29 D HA 0.465 5.106 4.640 0.001 0.000 0.277 29 D C -0.290 176.092 176.300 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 -0.447 120.146 120.500 0.155 0.000 2.661 30 R HA 0.186 4.526 4.340 0.001 0.000 0.429 30 R C 0.923 177.334 176.300 0.184 0.000 1.044 30 R CA -0.184 56.023 56.100 0.177 0.000 1.065 30 R CB 0.053 30.434 30.300 0.135 0.000 1.377 30 R HN 0.686 nan 8.270 nan 0.000 0.600 31 R N -0.925 119.698 120.500 0.206 0.000 2.189 31 R HA 0.041 4.382 4.340 0.001 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 1.361 121.365 119.950 0.090 0.000 2.404 32 F HA 0.529 5.057 4.527 0.001 0.000 0.354 32 F C 0.076 175.917 175.800 0.068 0.000 1.122 32 F CA -0.834 57.185 58.000 0.032 0.000 1.080 32 F CB 1.623 40.632 39.000 0.015 0.000 1.131 32 F HN 0.058 nan 8.300 nan 0.000 0.471 33 G N 5.178 113.799 108.800 -0.299 0.000 2.343 33 G HA2 0.411 4.371 3.960 0.001 0.000 0.319 33 G HA3 0.411 4.371 3.960 0.001 0.000 0.319 33 G C -1.949 172.804 174.900 -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 5.146 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 0.001 0.000 0.317 35 A C -1.185 176.501 177.584 0.170 0.000 1.220 35 A CA -0.552 51.551 52.037 0.110 0.000 0.835 35 A CB 0.017 19.033 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 0.001 0.000 0.291 36 I C -0.301 175.817 176.117 0.002 0.000 1.019 36 I CA 0.098 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 0.001 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 4.927 113.685 108.800 -0.071 0.000 3.224 38 G HA2 -0.116 3.845 3.960 0.001 0.000 0.684 38 G HA3 -0.116 3.845 3.960 0.001 0.000 0.684 38 G C -0.758 174.106 174.900 -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 2.851 124.054 121.223 -0.035 0.000 2.466 39 L HA 0.490 4.830 4.340 0.001 0.000 0.248 39 L C 1.396 178.263 176.870 -0.006 0.000 1.240 39 L CA 0.300 55.117 54.840 -0.040 0.000 1.180 39 L CB -0.176 41.861 42.059 -0.037 0.000 1.413 39 L HN 0.655 nan 8.230 nan 0.000 0.406 40 G N -0.014 108.789 108.800 0.006 0.000 2.857 40 G HA2 0.200 4.160 3.960 0.001 0.000 0.217 40 G HA3 0.200 4.160 3.960 0.001 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 0.282 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 -0.171 4.149 4.320 0.001 0.000 0.210 41 K C 2.106 178.800 176.600 0.158 0.000 1.049 41 K CA 1.563 57.933 56.287 0.139 0.000 0.929 41 K CB -0.376 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 0.728 121.050 120.300 0.037 0.000 2.242 42 Y HA -0.084 4.466 4.550 0.001 0.000 0.291 42 Y C 1.950 177.784 175.900 -0.109 0.000 1.137 42 Y CA 0.935 59.027 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 0.149 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 4.190 4.320 0.001 0.000 0.215 43 A C 2.028 179.468 177.584 -0.240 0.000 1.186 43 A CA 1.827 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 0.214 121.359 121.223 -0.130 0.000 2.179 44 L HA -0.001 4.340 4.340 0.001 0.000 0.208 44 L C 2.019 178.847 176.870 -0.071 0.000 1.096 44 L CA 1.306 56.098 54.840 -0.079 0.000 0.779 44 L CB -0.849 41.205 42.059 -0.008 0.000 0.922 44 L HN 0.407 nan 8.230 nan 0.000 0.443 45 N N -1.306 117.337 118.700 -0.095 0.000 2.336 45 N HA -0.054 4.686 4.740 0.001 0.000 0.177 45 N C 1.452 176.808 175.510 -0.257 0.000 1.018 45 N CA 0.703 53.697 53.050 -0.094 0.000 0.878 45 N CB 0.387 38.870 38.487 -0.006 0.000 0.997 45 N HN 0.349 nan 8.380 nan 0.000 0.433 46 Q N 0.249 119.758 119.800 -0.485 0.000 2.499 46 Q HA 0.205 4.545 4.340 0.001 0.000 0.213 46 Q C 2.223 177.739 176.000 -0.806 0.000 0.929 46 Q CA 0.130 55.397 55.803 -0.894 0.000 0.904 46 Q CB -0.129 27.786 28.738 -1.372 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 3.965 4.170 0.001 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 -1.189 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 0.815 121.912 121.223 -0.210 0.000 2.042 48 L HA -0.134 4.206 4.340 0.001 0.000 0.210 48 L C -0.333 176.481 176.870 -0.093 0.000 1.076 48 L CA 2.320 56.990 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 0.012 nan 4.420 nan 0.000 0.231 49 P C 1.453 178.789 177.300 0.059 0.000 1.168 49 P CA 1.061 64.231 63.100 0.115 0.000 0.779 49 P CB -0.054 31.667 31.700 0.035 0.000 0.844 50 G N -1.713 107.063 108.800 -0.041 0.000 2.650 50 G HA2 -0.181 3.780 3.960 0.001 0.000 0.214 50 G HA3 -0.181 3.780 3.960 0.001 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 0.001 0.000 0.300 51 F C 2.815 178.646 175.800 0.050 0.000 1.086 51 F CA 0.782 58.790 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 -0.268 122.691 122.820 0.232 0.000 1.969 52 A HA -0.045 4.276 4.320 0.001 0.000 0.218 52 A C 2.413 180.060 177.584 0.104 0.000 1.169 52 A CA 1.612 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 -1.637 107.211 108.800 0.080 0.000 2.985 53 G HA2 0.220 4.181 3.960 0.001 0.000 0.209 53 G HA3 0.220 4.181 3.960 0.001 0.000 0.209 53 G C 0.408 175.322 174.900 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 0.221 119.536 119.300 0.025 0.000 2.604 54 C HA 0.280 4.740 4.460 0.001 0.000 0.396 54 C C 1.606 176.578 174.990 -0.031 0.000 1.282 54 C CA -0.250 58.765 59.018 -0.005 0.000 2.292 54 C CB 1.214 28.970 27.740 0.025 0.000 2.633 54 C HN 0.565 nan 8.230 nan 0.000 0.620 55 Q N -0.231 119.483 119.800 -0.143 0.000 2.378 55 Q HA 0.077 4.417 4.340 0.001 0.000 0.216 55 Q C 0.645 176.325 176.000 -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 28.797 28.738 -0.499 0.000 1.086 55 Q HN 0.777 nan 8.270 nan 0.000 0.528 56 H N -1.483 117.641 119.070 0.089 0.000 3.680 56 H HA 0.320 4.877 4.556 0.001 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 1.143 30.937 29.762 0.053 0.000 1.567 56 H HN -0.059 nan 8.280 nan 0.000 0.648 57 S N 1.722 117.628 115.700 0.342 0.000 2.593 57 S HA 0.656 5.126 4.470 0.001 0.000 0.297 57 S C 0.395 175.330 174.600 0.558 0.000 1.112 57 S CA -0.879 57.642 58.200 0.535 0.000 1.043 57 S CB 2.581 66.157 63.200 0.627 0.000 1.054 57 S HN 0.447 nan 8.310 nan 0.000 0.516 58 R N 0.432 121.279 120.500 0.577 0.000 2.774 58 R HA 0.581 4.922 4.340 0.001 0.000 0.272 58 R C -1.791 174.495 176.300 -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 0.113 4.284 4.170 0.001 0.000 0.291 59 I C 0.658 176.671 176.117 -0.173 0.000 1.031 59 I CA -0.083 60.902 61.300 -0.525 0.000 1.293 59 I CB 1.687 39.311 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 0.001 0.000 0.195 60 E C 0.087 176.684 176.600 -0.004 0.000 0.935 60 E CA 0.410 56.793 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 -0.302 122.521 122.820 0.005 0.000 2.569 61 A HA 0.722 5.042 4.320 0.001 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 1.064 20.134 19.000 0.116 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 0.682 5.022 4.340 0.001 0.000 0.268 62 L C -1.218 175.712 176.870 0.101 0.000 0.986 62 L CA -1.021 53.847 54.840 0.046 0.000 0.820 62 L CB 2.182 44.245 42.059 0.006 0.000 1.303 62 L HN 0.419 nan 8.230 nan 0.000 0.411 63 V N 1.380 121.325 119.914 0.052 0.000 2.444 63 V HA 0.696 4.817 4.120 0.001 0.000 0.294 63 V C -0.300 175.724 176.094 -0.117 0.000 1.022 63 V CA -0.305 62.020 62.300 0.043 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 2.945 118.480 115.700 -0.275 0.000 2.570 64 S HA 0.669 5.140 4.470 0.001 0.000 0.270 64 S C 0.667 174.892 174.600 -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 1.664 110.135 108.800 -0.549 0.000 3.088 65 G HA2 0.158 4.119 3.960 0.001 0.000 0.217 65 G HA3 0.158 4.119 3.960 0.001 0.000 0.217 65 G C 0.133 174.973 174.900 -0.099 0.000 1.159 65 G CA -0.179 44.725 45.100 -0.327 0.000 0.760 65 G HN 0.577 nan 8.290 nan 0.000 0.550 66 N N 0.590 119.239 118.700 -0.085 0.000 2.524 66 N HA 0.432 5.173 4.740 0.001 0.000 0.261 66 N C 1.081 176.563 175.510 -0.047 0.000 0.998 66 N CA 0.027 53.054 53.050 -0.037 0.000 0.915 66 N CB 1.703 40.183 38.487 -0.011 0.000 1.187 66 N HN -0.058 nan 8.380 nan 0.000 0.507 67 A N 3.384 126.178 122.820 -0.042 0.000 1.930 67 A HA -0.101 4.220 4.320 0.001 0.000 0.217 67 A C 1.676 179.244 177.584 -0.026 0.000 1.175 67 A CA 1.408 53.421 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 -0.333 119.857 120.200 -0.017 0.000 2.107 68 E HA -0.095 4.256 4.350 0.001 0.000 0.191 68 E C 2.010 178.606 176.600 -0.006 0.000 0.982 68 E CA 1.345 57.739 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 0.414 120.810 120.400 -0.006 0.000 2.062 69 K HA -0.028 4.292 4.320 0.001 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 4.173 4.320 0.001 0.000 0.218 70 A C 2.262 179.844 177.584 -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 -0.083 120.313 120.400 -0.007 0.000 2.155 71 K HA 0.144 4.465 4.320 0.001 0.000 0.203 71 K C 1.808 178.410 176.600 0.004 0.000 1.052 71 K CA 1.361 57.645 56.287 -0.005 0.000 0.948 71 K CB -0.837 31.655 32.500 -0.012 0.000 0.728 71 K HN 0.558 nan 8.250 nan 0.000 0.448 72 I N 0.226 120.800 120.570 0.008 0.000 2.233 72 I HA -0.190 3.981 4.170 0.001 0.000 0.243 72 I C 2.301 178.438 176.117 0.033 0.000 1.093 72 I CA 0.789 62.097 61.300 0.013 0.000 1.380 72 I CB 0.092 38.100 38.000 0.012 0.000 1.067 72 I HN 0.113 nan 8.210 nan 0.000 0.413 73 V N 0.957 120.904 119.914 0.055 0.000 2.407 73 V HA -0.268 3.852 4.120 0.001 0.000 0.248 73 V C 2.632 178.822 176.094 0.160 0.000 1.055 73 V CA 1.897 64.270 62.300 0.123 0.000 1.049 73 V CB -0.922 30.950 31.823 0.081 0.000 0.662 73 V HN 0.483 nan 8.190 nan 0.000 0.455 74 A N -0.086 122.780 122.820 0.078 0.000 1.930 74 A HA -0.044 4.276 4.320 0.001 0.000 0.217 74 A C 2.389 180.005 177.584 0.054 0.000 1.175 74 A CA 1.859 53.934 52.037 0.063 0.000 0.627 74 A CB -0.608 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 -0.463 122.374 122.820 0.029 0.000 1.929 75 A HA -0.090 4.230 4.320 0.001 0.000 0.216 75 A C 1.914 179.481 177.584 -0.028 0.000 1.176 75 A CA 1.537 53.574 52.037 0.000 0.000 0.628 75 A CB -0.381 18.615 19.000 -0.008 0.000 0.816 75 A HN 0.602 nan 8.150 nan 0.000 0.444 76 E N -1.749 118.430 120.200 -0.035 0.000 2.107 76 E HA -0.122 4.228 4.350 0.001 0.000 0.191 76 E C 0.819 177.209 176.600 -0.351 0.000 0.982 76 E CA 1.068 57.360 56.400 -0.179 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 -0.923 119.358 120.300 -0.031 0.000 2.485 77 Y HA 0.252 4.803 4.550 0.001 0.000 0.260 77 Y C 1.232 177.109 175.900 -0.039 0.000 1.173 77 Y CA 0.284 58.361 58.100 -0.039 0.000 1.252 77 Y CB 1.307 39.731 38.460 -0.061 0.000 1.123 77 Y HN 0.066 nan 8.280 nan 0.000 0.524 78 G N 0.702 109.532 108.800 0.051 0.000 2.176 78 G HA2 -0.265 3.696 3.960 0.001 0.000 0.252 78 G HA3 -0.265 3.696 3.960 0.001 0.000 0.252 78 G C -0.157 174.761 174.900 0.030 0.000 1.024 78 G CA 0.276 45.392 45.100 0.027 0.000 0.755 78 G HN 0.130 nan 8.290 nan 0.000 0.507 79 V N 0.461 120.398 119.914 0.038 0.000 2.607 79 V HA 0.388 4.509 4.120 0.001 0.000 0.289 79 V C 0.786 176.887 176.094 0.012 0.000 1.053 79 V CA -0.920 61.392 62.300 0.020 0.000 0.996 79 V CB 1.731 33.565 31.823 0.018 0.000 0.995 79 V HN 0.356 nan 8.190 nan 0.000 0.476 80 D N 5.476 125.880 120.400 0.007 0.000 2.425 80 D HA 0.123 4.763 4.640 0.001 0.000 0.247 80 D C -1.485 174.810 176.300 -0.008 0.000 1.147 80 D CA -1.528 52.471 54.000 -0.002 0.000 0.879 80 D CB 2.005 42.803 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 0.955 64.036 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 1.281 121.744 120.500 -0.061 0.000 2.189 82 R HA -0.012 4.329 4.340 0.001 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 0.359 120.721 120.400 -0.063 0.000 2.469 83 K HA 0.290 4.611 4.320 0.001 0.000 0.201 83 K C -0.380 176.264 176.600 0.072 0.000 1.028 83 K CA -0.019 56.277 56.287 0.016 0.000 1.170 83 K CB 0.081 32.633 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 0.189 4.360 4.170 0.001 0.000 0.292 84 I C -0.390 175.699 176.117 -0.046 0.000 0.998 84 I CA -0.717 60.592 61.300 0.015 0.000 1.267 84 I CB 0.469 38.452 38.000 -0.029 0.000 1.386 84 I HN -0.065 nan 8.210 nan 0.000 0.476 85 Y N 4.118 124.404 120.300 -0.024 0.000 2.621 85 Y HA 0.409 4.959 4.550 0.001 0.000 0.334 85 Y C 0.187 176.046 175.900 -0.068 0.000 1.074 85 Y CA -0.977 57.118 58.100 -0.007 0.000 1.149 85 Y CB 1.268 39.766 38.460 0.064 0.000 1.302 85 Y HN 0.547 nan 8.280 nan 0.000 0.501 86 D N -1.388 119.084 120.400 0.120 0.000 2.553 86 D HA 0.111 4.752 4.640 0.001 0.000 0.249 86 D C -0.269 176.053 176.300 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 4.423 4.550 0.001 0.000 0.292 87 Y C 2.845 178.912 175.900 0.278 0.000 1.136 87 Y CA 1.202 59.454 58.100 0.252 0.000 1.255 87 Y CB -0.639 37.941 38.460 0.201 0.000 0.991 87 Y HN 0.452 nan 8.280 nan 0.000 0.552 88 S N 0.393 116.276 115.700 0.305 0.000 2.388 88 S HA -0.107 4.363 4.470 0.001 0.000 0.223 88 S C 1.538 176.268 174.600 0.218 0.000 1.034 88 S CA 0.758 59.089 58.200 0.219 0.000 0.963 88 S CB -0.673 62.613 63.200 0.142 0.000 0.827 88 S HN 0.570 nan 8.310 nan 0.000 0.481 89 N N 0.871 119.709 118.700 0.229 0.000 2.314 89 N HA 0.032 4.772 4.740 0.001 0.000 0.200 89 N C 0.984 176.701 175.510 0.345 0.000 1.135 89 N CA -0.242 52.946 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 2.502 122.585 119.950 0.220 0.000 2.115 90 F HA -0.212 4.315 4.527 0.001 0.000 0.300 90 F C 0.680 176.506 175.800 0.044 0.000 1.092 90 F CA 1.835 59.933 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 0.165 120.478 120.400 -0.144 0.000 2.310 91 D HA -0.039 4.601 4.640 0.001 0.000 0.212 91 D C 2.044 178.240 176.300 -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 1.335 121.716 120.400 -0.032 0.000 2.555 92 K HA 0.112 4.433 4.320 0.001 0.000 0.193 92 K C 1.684 178.338 176.600 0.089 0.000 1.032 92 K CA 0.607 56.940 56.287 0.075 0.000 1.004 92 K CB -1.297 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 -4.087 116.356 120.570 -0.212 0.000 3.111 93 I HA 0.176 4.346 4.170 0.001 0.000 0.272 93 I C 2.310 178.303 176.117 -0.208 0.000 1.268 93 I CA 0.843 61.936 61.300 -0.346 0.000 1.467 93 I CB -0.077 37.516 38.000 -0.679 0.000 1.087 93 I HN 0.109 nan 8.210 nan 0.000 0.467 94 A N 1.960 124.672 122.820 -0.180 0.000 2.015 94 A HA -0.076 4.245 4.320 0.001 0.000 0.219 94 A C 2.535 180.075 177.584 -0.074 0.000 1.163 94 A CA 1.964 53.924 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 -0.317 120.058 120.400 -0.042 0.000 2.228 95 K HA -0.017 4.304 4.320 0.001 0.000 0.202 95 K C 0.636 177.229 176.600 -0.011 0.000 1.051 95 K CA 1.036 57.313 56.287 -0.016 0.000 0.960 95 K CB -0.378 32.126 32.500 0.006 0.000 0.743 95 K HN 0.472 nan 8.250 nan 0.000 0.458 96 D N 0.307 120.702 120.400 -0.009 0.000 2.316 96 D HA 0.149 4.790 4.640 0.001 0.000 0.245 96 D C -1.986 174.287 176.300 -0.045 0.000 1.171 96 D CA -2.171 51.825 54.000 -0.007 0.000 0.856 96 D CB 1.972 42.788 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 63.131 63.100 -0.053 0.000 0.833 97 P CB 0.627 32.306 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 0.001 0.000 0.194 98 K C 0.875 177.413 176.600 -0.104 0.000 1.033 98 K CA 0.172 56.422 56.287 -0.062 0.000 1.021 98 K CB 0.306 32.788 32.500 -0.031 0.000 0.808 98 K HN 0.310 nan 8.250 nan 0.000 0.505 99 I N 2.383 122.882 120.570 -0.118 0.000 2.301 99 I HA 0.013 4.184 4.170 0.001 0.000 0.292 99 I C 0.730 176.705 176.117 -0.236 0.000 1.046 99 I CA -0.082 61.120 61.300 -0.163 0.000 1.282 99 I CB 0.899 38.814 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 4.797 4.640 0.001 0.000 0.212 100 D C 0.667 176.739 176.300 -0.379 0.000 0.964 100 D CA 0.653 54.353 54.000 -0.499 0.000 0.875 100 D CB 0.769 40.914 40.800 -1.092 0.000 0.996 100 D HN 0.568 nan 8.370 nan 0.000 0.497 101 A N 0.359 122.890 122.820 -0.482 0.000 2.527 101 A HA 0.595 4.916 4.320 0.001 0.000 0.293 101 A C -1.140 176.420 177.584 -0.040 0.000 1.117 101 A CA -0.495 51.421 52.037 -0.201 0.000 0.723 101 A CB 2.188 21.085 19.000 -0.171 0.000 1.313 101 A HN -0.074 nan 8.150 nan 0.000 0.411 102 V N 1.118 121.093 119.914 0.101 0.000 2.540 102 V HA 0.427 4.548 4.120 0.001 0.000 0.302 102 V C -1.554 174.748 176.094 0.346 0.000 1.035 102 V CA -0.453 61.971 62.300 0.206 0.000 0.873 102 V CB 1.675 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 5.855 126.303 120.300 0.247 0.000 2.356 103 Y HA 0.585 5.136 4.550 0.001 0.000 0.334 103 Y C -0.222 175.705 175.900 0.044 0.000 0.958 103 Y CA -1.885 56.314 58.100 0.166 0.000 1.196 103 Y CB 1.274 39.820 38.460 0.144 0.000 1.137 103 Y HN 0.524 nan 8.280 nan 0.000 0.485 104 I N 7.779 128.505 120.570 0.260 0.000 2.301 104 I HA 0.218 4.389 4.170 0.001 0.000 0.292 104 I C 0.187 176.225 176.117 -0.131 0.000 1.046 104 I CA 0.173 61.459 61.300 -0.022 0.000 1.282 104 I CB 0.563 38.503 38.000 -0.099 0.000 1.409 104 I HN 0.473 nan 8.210 nan 0.000 0.484 105 I N 7.270 127.723 120.570 -0.195 0.000 3.158 105 I HA 0.292 4.463 4.170 0.001 0.000 0.344 105 I C -0.016 176.037 176.117 -0.107 0.000 1.459 105 I CA -0.054 61.150 61.300 -0.160 0.000 0.956 105 I CB -0.288 37.569 38.000 -0.240 0.000 1.793 105 I HN 0.433 nan 8.210 nan 0.000 0.522 106 L N 2.116 123.266 121.223 -0.122 0.000 2.440 106 L HA 0.590 4.931 4.340 0.001 0.000 0.262 106 L C -2.154 174.586 176.870 -0.217 0.000 1.072 106 L CA -1.863 52.855 54.840 -0.203 0.000 0.798 106 L CB 0.892 42.782 42.059 -0.283 0.000 1.307 106 L HN -0.045 nan 8.230 nan 0.000 0.475 107 P HA 0.139 nan 4.420 nan 0.000 0.275 107 P C -0.334 176.476 177.300 -0.817 0.000 1.228 107 P CA -0.288 62.044 63.100 -1.281 0.000 0.786 107 P CB 0.432 31.214 31.700 -1.530 0.000 0.927 108 N N 1.084 119.285 118.700 -0.832 0.000 2.139 108 N HA -0.219 4.522 4.740 0.001 0.000 0.199 108 N C 1.504 176.681 175.510 -0.555 0.000 1.003 108 N CA 2.232 54.779 53.050 -0.839 0.000 0.892 108 N CB -1.052 37.272 38.487 -0.273 0.000 1.039 108 N HN 0.514 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 4.538 4.470 0.001 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 1.134 122.274 121.223 -0.140 0.000 2.640 110 L HA 0.394 4.734 4.340 0.001 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 -0.127 0.000 1.146 110 L HN 0.440 nan 8.230 nan 0.000 0.484 111 H N -0.958 118.095 119.070 -0.027 0.000 2.326 111 H HA -0.086 4.471 4.556 0.001 0.000 0.301 111 H C 2.094 177.460 175.328 0.064 0.000 1.081 111 H CA 0.955 57.008 56.048 0.009 0.000 1.334 111 H CB 0.490 30.254 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 4.086 4.320 0.001 0.000 0.217 112 A C 2.214 179.855 177.584 0.096 0.000 1.181 112 A CA 1.844 53.960 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 4.151 4.350 0.001 0.000 0.192 113 E C 1.615 178.116 176.600 -0.165 0.000 0.991 113 E CA 1.434 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 0.400 120.302 119.950 -0.080 0.000 2.456 114 F HA 0.099 4.626 4.527 0.001 0.000 0.298 114 F C 2.260 178.044 175.800 -0.028 0.000 1.104 114 F CA 0.738 58.647 58.000 -0.151 0.000 1.435 114 F CB -0.106 38.671 39.000 -0.371 0.000 1.078 114 F HN 0.145 nan 8.300 nan 0.000 0.546 115 A N 0.295 123.188 122.820 0.121 0.000 1.872 115 A HA -0.081 4.240 4.320 0.001 0.000 0.214 115 A C 2.182 179.756 177.584 -0.017 0.000 1.187 115 A CA 1.242 53.285 52.037 0.009 0.000 0.614 115 A CB -0.918 18.142 19.000 0.100 0.000 0.826 115 A HN 0.321 nan 8.150 nan 0.000 0.442 116 I N -0.844 119.811 120.570 0.142 0.000 2.286 116 I HA -0.250 3.920 4.170 0.001 0.000 0.248 116 I C 2.763 178.966 176.117 0.143 0.000 1.115 116 I CA 1.251 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 0.276 120.836 120.500 0.100 0.000 2.115 117 R HA -0.074 4.267 4.340 0.001 0.000 0.230 117 R C 2.350 178.722 176.300 0.121 0.000 1.111 117 R CA 1.303 57.482 56.100 0.132 0.000 0.976 117 R CB -0.287 30.134 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 4.239 4.320 0.001 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 -0.050 0.000 0.638 118 A CB -0.322 18.657 19.000 -0.036 0.000 0.812 118 A HN 0.160 nan 8.150 nan 0.000 0.446 119 F N 0.497 120.471 119.950 0.039 0.000 2.259 119 F HA -0.003 4.525 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 1.182 59.181 58.000 -0.002 0.000 1.358 119 F CB -0.163 38.848 39.000 0.018 0.000 1.040 119 F HN 0.150 nan 8.300 nan 0.000 0.505 120 K N -0.400 120.079 120.400 0.131 0.000 2.296 120 K HA 0.090 4.410 4.320 0.001 0.000 0.200 120 K C 1.860 178.454 176.600 -0.010 0.000 1.048 120 K CA 0.880 57.198 56.287 0.052 0.000 0.966 120 K CB -0.194 32.329 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 0.001 0.000 0.209 121 A C 1.121 178.642 177.584 -0.105 0.000 1.187 121 A CA 0.613 52.577 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 -0.069 108.696 108.800 -0.058 0.000 2.225 122 G HA2 -0.204 3.757 3.960 0.001 0.000 0.264 122 G HA3 -0.204 3.757 3.960 0.001 0.000 0.264 122 G C -0.143 174.677 174.900 -0.135 0.000 1.060 122 G CA 0.449 45.508 45.100 -0.069 0.000 0.833 122 G HN 0.401 nan 8.290 nan 0.000 0.498 123 K N -0.403 119.917 120.400 -0.132 0.000 2.295 123 K HA 0.591 4.911 4.320 0.001 0.000 0.239 123 K C 0.056 176.552 176.600 -0.173 0.000 0.991 123 K CA -0.954 55.217 56.287 -0.193 0.000 0.845 123 K CB 1.066 33.465 32.500 -0.169 0.000 1.197 123 K HN 0.419 nan 8.250 nan 0.000 0.441 124 H N -0.770 118.315 119.070 0.026 0.000 2.505 124 H HA 0.367 4.924 4.556 0.001 0.000 0.351 124 H C -0.386 174.947 175.328 0.007 0.000 1.151 124 H CA -0.458 55.668 56.048 0.131 0.000 1.339 124 H CB 1.140 31.007 29.762 0.176 0.000 1.483 124 H HN 0.010 nan 8.280 nan 0.000 0.558 125 V N 3.288 123.297 119.914 0.159 0.000 2.487 125 V HA 0.188 4.308 4.120 0.001 0.000 0.298 125 V C -0.428 175.745 176.094 0.132 0.000 1.028 125 V CA -0.759 61.545 62.300 0.008 0.000 0.860 125 V CB 1.479 33.089 31.823 -0.354 0.000 0.991 125 V HN 0.664 nan 8.190 nan 0.000 0.427 126 M N 5.893 125.567 119.600 0.124 0.000 2.149 126 M HA 0.628 5.109 4.480 0.001 0.000 0.342 126 M C -0.884 175.459 176.300 0.072 0.000 1.068 126 M CA 0.209 55.521 55.300 0.019 0.000 0.991 126 M CB 1.003 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 4.641 123.974 119.300 0.055 0.000 2.507 127 C HA 0.650 5.111 4.460 0.001 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 1.478 29.208 27.740 -0.017 0.000 2.230 127 C HN 0.893 nan 8.230 nan 0.000 0.492 128 E N 2.074 122.237 120.200 -0.061 0.000 2.371 128 E HA 0.268 4.619 4.350 0.001 0.000 0.257 128 E C -0.325 176.275 176.600 -0.000 0.000 1.134 128 E CA -0.009 56.408 56.400 0.028 0.000 0.919 128 E CB 0.937 30.693 29.700 0.093 0.000 1.025 128 E HN 0.738 nan 8.360 nan 0.000 0.438 129 K N 1.352 121.716 120.400 -0.059 0.000 2.185 129 K HA 0.428 4.749 4.320 0.001 0.000 0.271 129 K C -2.329 174.320 176.600 0.081 0.000 1.013 129 K CA -1.429 54.778 56.287 -0.134 0.000 0.943 129 K CB 0.139 32.393 32.500 -0.409 0.000 0.998 129 K HN 0.082 nan 8.250 nan 0.000 0.468 130 P HA 0.040 nan 4.420 nan 0.000 0.286 130 P C 0.390 177.780 177.300 0.149 0.000 1.261 130 P CA -0.683 62.445 63.100 0.046 0.000 0.821 130 P CB 1.224 32.950 31.700 0.042 0.000 1.013 131 M N 1.383 121.056 119.600 0.121 0.000 2.147 131 M HA -0.240 4.241 4.480 0.001 0.000 0.253 131 M C 0.520 176.960 176.300 0.234 0.000 1.075 131 M CA 2.497 57.902 55.300 0.174 0.000 1.085 131 M CB -0.225 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 -2.280 120.615 122.820 0.126 0.000 2.493 132 A HA 0.436 4.756 4.320 0.001 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 0.161 19.206 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 0.001 0.000 0.252 133 T C 0.570 175.282 174.700 0.020 0.000 1.053 133 T CA 0.888 62.994 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 -0.552 115.157 115.700 0.015 0.000 2.588 134 S HA 0.542 5.012 4.470 0.001 0.000 0.275 134 S C 0.694 175.294 174.600 0.000 0.000 1.130 134 S CA -0.570 57.634 58.200 0.008 0.000 0.855 134 S CB 1.717 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 1.977 121.879 119.914 -0.021 0.000 2.548 135 V HA 0.010 4.130 4.120 0.001 0.000 0.249 135 V C 2.918 178.991 176.094 -0.035 0.000 1.055 135 V CA 2.167 64.439 62.300 -0.046 0.000 1.065 135 V CB -1.465 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 -0.241 122.563 122.820 -0.026 0.000 1.969 136 A HA -0.201 4.119 4.320 0.001 0.000 0.218 136 A C 1.971 179.556 177.584 0.001 0.000 1.169 136 A CA 1.789 53.815 52.037 -0.017 0.000 0.635 136 A CB -0.469 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 -0.829 119.578 120.400 0.011 0.000 2.183 137 D HA -0.068 4.573 4.640 0.001 0.000 0.203 137 D C 1.893 178.222 176.300 0.049 0.000 0.969 137 D CA 0.857 54.875 54.000 0.030 0.000 0.842 137 D CB -0.382 40.437 40.800 0.032 0.000 0.957 137 D HN 0.422 nan 8.370 nan 0.000 0.484 138 C N 0.194 119.519 119.300 0.041 0.000 2.446 138 C HA -0.077 4.384 4.460 0.001 0.000 0.277 138 C C 2.620 177.639 174.990 0.048 0.000 1.275 138 C CA 0.404 59.455 59.018 0.055 0.000 1.727 138 C CB -0.572 27.190 27.740 0.036 0.000 2.010 138 C HN 0.297 nan 8.230 nan 0.000 0.486 139 Q N 0.912 120.725 119.800 0.021 0.000 2.119 139 Q HA -0.071 4.270 4.340 0.001 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 -0.356 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 -0.934 119.582 120.500 0.026 0.000 2.096 140 R HA -0.051 4.290 4.340 0.001 0.000 0.235 140 R C 2.317 178.651 176.300 0.055 0.000 1.127 140 R CA 1.638 57.757 56.100 0.032 0.000 0.968 140 R CB -0.202 30.120 30.300 0.037 0.000 0.861 140 R HN 0.363 nan 8.270 nan 0.000 0.440 141 M N -0.080 119.574 119.600 0.089 0.000 2.175 141 M HA -0.136 4.345 4.480 0.001 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 -0.186 120.406 120.570 0.037 0.000 2.286 142 I HA -0.266 3.905 4.170 0.001 0.000 0.245 142 I C 1.686 177.751 176.117 -0.087 0.000 1.104 142 I CA 1.018 62.308 61.300 -0.016 0.000 1.397 142 I CB -0.414 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 1.063 121.430 120.400 -0.056 0.000 2.144 143 D HA -0.116 4.525 4.640 0.001 0.000 0.200 143 D C 2.210 178.447 176.300 -0.106 0.000 0.978 143 D CA 1.423 55.385 54.000 -0.064 0.000 0.833 143 D CB -0.072 40.711 40.800 -0.029 0.000 0.961 143 D HN 0.303 nan 8.370 nan 0.000 0.470 144 A N 0.604 123.357 122.820 -0.111 0.000 1.969 144 A HA 0.065 4.386 4.320 0.001 0.000 0.218 144 A C 2.224 179.531 177.584 -0.462 0.000 1.169 144 A CA 1.771 53.732 52.037 -0.128 0.000 0.635 144 A CB -0.410 18.634 19.000 0.073 0.000 0.810 144 A HN 0.221 nan 8.150 nan 0.000 0.445 145 A N -0.316 122.006 122.820 -0.830 0.000 1.930 145 A HA -0.041 4.280 4.320 0.001 0.000 0.215 145 A C 2.095 179.350 177.584 -0.549 0.000 1.176 145 A CA 1.595 52.827 52.037 -1.341 0.000 0.632 145 A CB -0.312 18.073 19.000 -1.025 0.000 0.819 145 A HN 0.474 nan 8.150 nan 0.000 0.445 146 K N -0.327 119.885 120.400 -0.313 0.000 2.057 146 K HA -0.014 4.307 4.320 0.001 0.000 0.206 146 K C 2.221 178.746 176.600 -0.126 0.000 1.050 146 K CA 1.050 57.240 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 0.839 123.580 122.820 -0.132 0.000 1.969 147 A HA -0.036 4.285 4.320 0.001 0.000 0.218 147 A C 2.152 179.692 177.584 -0.073 0.000 1.169 147 A CA 1.689 53.676 52.037 -0.083 0.000 0.635 147 A CB -0.373 18.588 19.000 -0.065 0.000 0.810 147 A HN 0.331 nan 8.150 nan 0.000 0.445 148 A N -1.533 121.221 122.820 -0.109 0.000 2.132 148 A HA 0.151 4.471 4.320 0.001 0.000 0.213 148 A C 1.004 178.559 177.584 -0.049 0.000 1.154 148 A CA 0.720 52.725 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 0.646 nan 8.150 nan 0.000 0.469 149 N N -0.923 117.733 118.700 -0.074 0.000 2.783 149 N HA -0.124 4.617 4.740 0.001 0.000 0.247 149 N C -1.042 174.470 175.510 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 4.764 4.320 0.001 0.000 0.241 150 K C -0.076 176.660 176.600 0.227 0.000 0.994 150 K CA -0.526 55.845 56.287 0.141 0.000 0.839 150 K CB 1.216 33.835 32.500 0.198 0.000 1.244 150 K HN 0.074 nan 8.250 nan 0.000 0.443 151 K N 0.821 121.523 120.400 0.504 0.000 2.174 151 K HA 0.408 4.729 4.320 0.001 0.000 0.275 151 K C -0.588 176.268 176.600 0.427 0.000 1.015 151 K CA -0.357 56.136 56.287 0.344 0.000 0.933 151 K CB 0.795 33.428 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 4.823 4.340 0.001 0.000 0.275 152 L C -1.414 175.598 176.870 0.237 0.000 0.987 152 L CA -0.593 54.463 54.840 0.359 0.000 0.828 152 L CB 1.392 43.656 42.059 0.341 0.000 1.249 152 L HN 0.747 nan 8.230 nan 0.000 0.409 153 M N 5.090 124.812 119.600 0.204 0.000 2.395 153 M HA 0.518 4.999 4.480 0.001 0.000 0.307 153 M C -1.365 175.020 176.300 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 3.021 123.697 120.570 0.177 0.000 2.428 154 I HA 0.297 4.468 4.170 0.001 0.000 0.296 154 I C 1.156 177.291 176.117 0.030 0.000 0.985 154 I CA -0.466 60.882 61.300 0.080 0.000 1.260 154 I CB 1.091 39.150 38.000 0.099 0.000 1.389 154 I HN 0.937 nan 8.210 nan 0.000 0.484 155 G N 5.957 114.718 108.800 -0.065 0.000 3.180 155 G HA2 -0.034 3.926 3.960 0.001 0.000 0.252 155 G HA3 -0.034 3.926 3.960 0.001 0.000 0.252 155 G C -0.235 174.635 174.900 -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 0.840 121.166 120.300 0.044 0.000 2.636 156 Y HA 0.145 4.696 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 57.042 58.100 -0.161 0.000 1.498 156 Y CB 0.397 38.457 38.460 -0.667 0.000 1.362 156 Y HN 0.543 nan 8.280 nan 0.000 0.494 157 R N -1.042 119.581 120.500 0.205 0.000 2.159 157 R HA -0.148 4.193 4.340 0.001 0.000 0.237 157 R C 1.269 177.629 176.300 0.101 0.000 1.131 157 R CA 1.739 57.947 56.100 0.179 0.000 0.982 157 R CB -1.076 29.270 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 0.053 4.514 4.460 0.001 0.000 0.278 158 C C 1.704 176.653 174.990 -0.068 0.000 1.447 158 C CA 0.257 59.332 59.018 0.094 0.000 1.773 158 C CB -1.444 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 -2.242 116.620 119.070 -0.347 0.000 2.548 159 H HA 0.010 4.567 4.556 0.001 0.000 0.265 159 H C 0.739 175.457 175.328 -1.018 0.000 0.969 159 H CA 0.796 56.385 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 -0.369 119.912 120.300 -0.031 0.000 2.588 160 Y HA 0.139 4.689 4.550 0.001 0.000 0.247 160 Y C -0.072 175.783 175.900 -0.075 0.000 1.157 160 Y CA -0.799 57.255 58.100 -0.077 0.000 1.215 160 Y CB 0.425 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 0.001 0.000 0.248 161 D C -1.956 174.330 176.300 -0.024 0.000 1.096 161 D CA -2.208 51.776 54.000 -0.028 0.000 0.863 161 D CB 1.828 42.610 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 1.046 64.148 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 -1.366 118.241 119.600 0.011 0.000 2.200 163 M HA -0.049 4.432 4.480 0.001 0.000 0.265 163 M C 1.728 178.047 176.300 0.031 0.000 1.066 163 M CA 1.345 56.657 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 -0.241 118.477 118.700 0.031 0.000 2.270 164 N HA -0.099 4.641 4.740 0.001 0.000 0.181 164 N C 1.641 177.151 175.510 -0.001 0.000 1.016 164 N CA 0.795 53.883 53.050 0.063 0.000 0.870 164 N CB 0.107 38.628 38.487 0.057 0.000 0.979 164 N HN 0.158 nan 8.380 nan 0.000 0.431 165 R N 1.132 121.604 120.500 -0.048 0.000 2.115 165 R HA 0.126 4.467 4.340 0.001 0.000 0.226 165 R C 1.988 178.274 176.300 -0.024 0.000 1.100 165 R CA 0.484 56.543 56.100 -0.069 0.000 0.980 165 R CB -1.026 29.231 30.300 -0.072 0.000 0.875 165 R HN 0.187 nan 8.270 nan 0.000 0.445 166 A N 0.744 123.563 122.820 -0.002 0.000 1.898 166 A HA -0.022 4.298 4.320 0.001 0.000 0.216 166 A C 2.290 179.885 177.584 0.018 0.000 1.181 166 A CA 1.704 53.746 52.037 0.008 0.000 0.620 166 A CB -0.604 18.404 19.000 0.014 0.000 0.819 166 A HN 0.293 nan 8.150 nan 0.000 0.442 167 A N -0.618 122.223 122.820 0.036 0.000 1.898 167 A HA 0.016 4.336 4.320 0.001 0.000 0.216 167 A C 2.219 179.832 177.584 0.048 0.000 1.181 167 A CA 1.729 53.798 52.037 0.054 0.000 0.620 167 A CB -0.873 18.188 19.000 0.101 0.000 0.819 167 A HN 0.362 nan 8.150 nan 0.000 0.442 168 V N 0.209 120.152 119.914 0.048 0.000 2.358 168 V HA -0.259 3.862 4.120 0.001 0.000 0.246 168 V C 2.552 178.651 176.094 0.008 0.000 1.047 168 V CA 2.439 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 0.834 121.235 120.400 0.001 0.000 2.032 169 K HA -0.210 4.110 4.320 0.001 0.000 0.209 169 K C 2.060 178.658 176.600 -0.003 0.000 1.048 169 K CA 2.175 58.459 56.287 -0.004 0.000 0.927 169 K CB -0.375 32.122 32.500 -0.004 0.000 0.712 169 K HN 0.526 nan 8.250 nan 0.000 0.441 170 L N -1.040 120.183 121.223 0.000 0.000 2.217 170 L HA 0.079 4.420 4.340 0.001 0.000 0.211 170 L C 1.980 178.845 176.870 -0.009 0.000 1.107 170 L CA 1.337 56.175 54.840 -0.003 0.000 0.783 170 L CB -0.342 41.717 42.059 0.001 0.000 0.919 170 L HN 0.114 nan 8.230 nan 0.000 0.442 171 I N -0.484 120.080 120.570 -0.009 0.000 2.286 171 I HA -0.144 4.027 4.170 0.001 0.000 0.245 171 I C 2.580 178.681 176.117 -0.027 0.000 1.104 171 I CA 0.716 62.003 61.300 -0.023 0.000 1.397 171 I CB -0.143 37.839 38.000 -0.029 0.000 1.072 171 I HN 0.223 nan 8.210 nan 0.000 0.417 172 R N 0.981 121.469 120.500 -0.020 0.000 2.148 172 R HA -0.093 4.248 4.340 0.001 0.000 0.227 172 R C 1.557 177.848 176.300 -0.014 0.000 1.103 172 R CA 0.974 57.063 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 -0.289 119.903 120.200 -0.013 0.000 2.476 173 E HA 0.029 4.380 4.350 0.001 0.000 0.191 173 E C -0.333 176.258 176.600 -0.015 0.000 1.064 173 E CA -0.153 56.240 56.400 -0.012 0.000 0.866 173 E CB -0.004 29.690 29.700 -0.010 0.000 0.952 173 E HN 0.183 nan 8.360 nan 0.000 0.492 174 N N 0.898 119.587 118.700 -0.018 0.000 2.747 174 N HA -0.224 4.517 4.740 0.001 0.000 0.249 174 N C 0.409 175.908 175.510 -0.019 0.000 1.107 174 N CA 0.574 53.612 53.050 -0.021 0.000 0.707 174 N CB -0.829 37.646 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 0.056 4.397 4.340 0.001 0.000 0.205 175 Q C 1.444 177.433 176.000 -0.017 0.000 0.954 175 Q CA 0.826 56.619 55.803 -0.017 0.000 0.901 175 Q CB 0.249 28.979 28.738 -0.014 0.000 0.981 175 Q HN 0.607 nan 8.270 nan 0.000 0.483 176 L N -1.340 119.871 121.223 -0.021 0.000 2.556 176 L HA 0.252 4.593 4.340 0.001 0.000 0.226 176 L C 1.093 177.949 176.870 -0.023 0.000 1.089 176 L CA 0.331 55.159 54.840 -0.021 0.000 0.864 176 L CB 0.115 42.158 42.059 -0.027 0.000 1.067 176 L HN 0.270 nan 8.230 nan 0.000 0.477 177 G N 1.380 110.165 108.800 -0.025 0.000 2.484 177 G HA2 -0.296 3.665 3.960 0.001 0.000 0.225 177 G HA3 -0.296 3.665 3.960 0.001 0.000 0.225 177 G C -0.315 174.566 174.900 -0.032 0.000 1.250 177 G CA -0.178 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 0.001 0.000 0.289 178 K C 0.604 177.178 176.600 -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 3.998 125.184 121.223 -0.062 0.000 2.410 179 L HA 0.238 4.579 4.340 0.001 0.000 0.273 179 L C 1.219 178.045 176.870 -0.073 0.000 1.152 179 L CA 0.002 54.794 54.840 -0.079 0.000 0.855 179 L CB 1.061 43.048 42.059 -0.120 0.000 1.129 179 L HN 1.032 nan 8.230 nan 0.000 0.463 180 G N 2.658 111.421 108.800 -0.062 0.000 2.663 180 G HA2 0.259 4.219 3.960 0.001 0.000 0.200 180 G HA3 0.259 4.219 3.960 0.001 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 5.150 4.480 0.001 0.000 0.285 181 M C -1.841 174.418 176.300 -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 0.001 0.000 0.305 182 V C -0.580 175.370 176.094 -0.241 0.000 1.043 182 V CA -0.533 61.666 62.300 -0.169 0.000 0.888 182 V CB 2.263 33.946 31.823 -0.234 0.000 0.995 182 V HN 0.870 nan 8.190 nan 0.000 0.429 183 T N 2.749 117.136 114.554 -0.279 0.000 2.879 183 T HA 0.639 4.989 4.350 0.001 0.000 0.290 183 T C -0.191 174.347 174.700 -0.271 0.000 0.993 183 T CA -0.571 61.256 62.100 -0.455 0.000 0.975 183 T CB 1.615 70.209 68.868 -0.457 0.000 0.981 183 T HN 0.922 nan 8.240 nan 0.000 0.439 184 T N 0.032 114.405 114.554 -0.300 0.000 2.907 184 T HA 0.794 5.144 4.350 0.001 0.000 0.292 184 T C -1.617 173.047 174.700 -0.061 0.000 1.043 184 T CA -0.829 61.241 62.100 -0.050 0.000 1.003 184 T CB 2.145 70.930 68.868 -0.137 0.000 1.084 184 T HN 0.354 nan 8.240 nan 0.000 0.483 185 D N 1.484 121.949 120.400 0.107 0.000 2.891 185 D HA 0.365 5.006 4.640 0.001 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 42.715 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 5.285 4.740 0.001 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 0.177 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 0.001 0.000 0.272 187 S C -1.742 172.892 174.600 0.057 0.000 1.141 187 S CA -0.901 57.334 58.200 0.058 0.000 0.843 187 S CB 2.702 65.934 63.200 0.054 0.000 1.122 187 S HN 0.323 nan 8.310 nan 0.000 0.468 188 D N 0.254 120.720 120.400 0.110 0.000 2.745 188 D HA 0.276 4.917 4.640 0.001 0.000 0.221 188 D C -1.252 175.140 176.300 0.153 0.000 1.237 188 D CA -0.384 53.676 54.000 0.100 0.000 0.781 188 D CB 2.272 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 2.925 122.899 119.914 0.100 0.000 2.446 189 V HA 0.080 4.200 4.120 0.001 0.000 0.276 189 V C 0.810 176.930 176.094 0.044 0.000 1.030 189 V CA -0.070 62.288 62.300 0.098 0.000 1.033 189 V CB 0.595 32.457 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 0.001 0.000 0.346 190 M C -0.435 175.781 176.300 -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 32.519 32.600 -0.322 0.000 1.809 190 M HN 0.664 nan 8.290 nan 0.000 0.464 191 D N 3.561 123.876 120.400 -0.142 0.000 2.414 191 D HA 0.180 4.821 4.640 0.001 0.000 0.232 191 D C 0.666 176.881 176.300 -0.142 0.000 1.070 191 D CA -0.268 53.664 54.000 -0.113 0.000 0.839 191 D CB 1.087 41.847 40.800 -0.066 0.000 1.079 191 D HN 0.708 nan 8.370 nan 0.000 0.521 192 Q N 3.008 122.720 119.800 -0.148 0.000 2.436 192 Q HA -0.095 4.245 4.340 0.001 0.000 0.209 192 Q C 0.048 175.992 176.000 -0.095 0.000 0.965 192 Q CA 0.676 56.393 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 1.295 119.951 118.700 -0.072 0.000 2.416 193 N HA -0.037 4.703 4.740 0.001 0.000 0.177 193 N C -0.089 175.400 175.510 -0.035 0.000 1.036 193 N CA 0.488 53.510 53.050 -0.046 0.000 0.901 193 N CB -0.025 38.441 38.487 -0.035 0.000 0.976 193 N HN 0.300 nan 8.380 nan 0.000 0.444 194 D N 1.111 121.483 120.400 -0.047 0.000 2.348 194 D HA 0.100 4.741 4.640 0.001 0.000 0.253 194 D C -1.659 174.619 176.300 -0.036 0.000 1.161 194 D CA -1.921 52.060 54.000 -0.033 0.000 0.876 194 D CB 1.843 42.615 40.800 -0.047 0.000 1.160 194 D HN -0.015 nan 8.370 nan 0.000 0.459 195 P HA -0.013 nan 4.420 nan 0.000 0.221 195 P C 0.765 178.109 177.300 0.074 0.000 1.150 195 P CA 0.811 63.934 63.100 0.039 0.000 0.800 195 P CB 0.210 31.947 31.700 0.061 0.000 0.787 196 A N -0.140 122.709 122.820 0.049 0.000 2.014 196 A HA -0.147 4.173 4.320 0.001 0.000 0.218 196 A C 2.050 179.453 177.584 -0.302 0.000 1.163 196 A CA 1.167 53.243 52.037 0.066 0.000 0.652 196 A CB -0.793 18.262 19.000 0.091 0.000 0.808 196 A HN 0.122 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 0.001 0.000 0.205 197 Q C 1.671 177.434 176.000 -0.395 0.000 0.919 197 Q CA 0.570 56.120 55.803 -0.421 0.000 0.932 197 Q CB -0.113 28.444 28.738 -0.301 0.000 1.058 197 Q HN 0.795 nan 8.270 nan 0.000 0.517 198 Q N 0.217 119.881 119.800 -0.228 0.000 2.124 198 Q HA -0.123 4.218 4.340 0.001 0.000 0.202 198 Q C 1.872 177.854 176.000 -0.030 0.000 0.977 198 Q CA 1.489 57.231 55.803 -0.101 0.000 0.850 198 Q CB -0.095 28.639 28.738 -0.007 0.000 0.901 198 Q HN 0.623 nan 8.270 nan 0.000 0.429 199 W N -0.236 121.044 121.300 -0.032 0.000 2.658 199 W HA 0.093 4.754 4.660 0.001 0.000 0.263 199 W C 0.948 177.456 176.519 -0.018 0.000 1.274 199 W CA -0.001 57.328 57.345 -0.026 0.000 1.343 199 W CB -0.301 29.144 29.460 -0.025 0.000 1.106 199 W HN 0.008 nan 8.180 nan 0.000 0.615 200 R N 1.023 121.218 120.500 -0.510 0.000 2.189 200 R HA 0.032 4.372 4.340 0.001 0.000 0.218 200 R C 2.227 178.437 176.300 -0.149 0.000 1.074 200 R CA 0.969 56.798 56.100 -0.452 0.000 0.991 200 R CB -0.234 29.648 30.300 -0.698 0.000 0.883 200 R HN 0.263 nan 8.270 nan 0.000 0.457 201 L N 0.184 121.323 121.223 -0.140 0.000 2.446 201 L HA 0.066 4.407 4.340 0.001 0.000 0.219 201 L C 0.562 177.428 176.870 -0.007 0.000 1.116 201 L CA 0.280 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 -0.024 nan 8.230 nan 0.000 0.457 202 R N 0.283 120.801 120.500 0.031 0.000 2.202 202 R HA 0.116 4.457 4.340 0.001 0.000 0.334 202 R C 1.134 177.480 176.300 0.077 0.000 1.036 202 R CA -0.139 55.995 56.100 0.056 0.000 0.878 202 R CB 1.446 31.794 30.300 0.080 0.000 1.067 202 R HN -0.088 nan 8.270 nan 0.000 0.457 203 R N 2.949 123.475 120.500 0.044 0.000 2.105 203 R HA -0.174 4.166 4.340 0.001 0.000 0.239 203 R C 2.212 178.531 176.300 0.032 0.000 1.135 203 R CA 2.385 58.502 56.100 0.029 0.000 0.967 203 R CB -0.702 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 0.148 120.366 120.200 0.029 0.000 2.204 204 E HA 0.056 4.407 4.350 0.001 0.000 0.194 204 E C 2.103 178.718 176.600 0.024 0.000 0.989 204 E CA 1.513 57.925 56.400 0.019 0.000 0.824 204 E CB -0.314 29.392 29.700 0.010 0.000 0.756 204 E HN 0.639 nan 8.360 nan 0.000 0.477 205 L N -1.475 119.787 121.223 0.066 0.000 2.362 205 L HA 0.326 4.667 4.340 0.001 0.000 0.204 205 L C 2.932 179.890 176.870 0.146 0.000 1.060 205 L CA 0.880 55.765 54.840 0.074 0.000 0.827 205 L CB 0.233 42.385 42.059 0.155 0.000 1.027 205 L HN 0.361 nan 8.230 nan 0.000 0.474 206 A N -0.523 122.450 122.820 0.256 0.000 1.935 206 A HA 0.218 4.539 4.320 0.001 0.000 0.214 206 A C 1.844 179.527 177.584 0.164 0.000 1.178 206 A CA 1.189 53.415 52.037 0.315 0.000 0.640 206 A CB -0.545 18.615 19.000 0.266 0.000 0.825 206 A HN 0.498 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 0.001 0.000 0.253 207 G HA3 0.297 4.257 3.960 0.001 0.000 0.253 207 G C 0.952 175.895 174.900 0.072 0.000 0.979 207 G CA 0.566 45.704 45.100 0.064 0.000 0.641 207 G HN 2.230 nan 8.290 nan 0.000 0.530 208 G N -2.301 106.545 108.800 0.077 0.000 2.336 208 G HA2 0.635 4.596 3.960 0.001 0.000 0.300 208 G HA3 0.635 4.596 3.960 0.001 0.000 0.300 208 G C 0.446 175.430 174.900 0.140 0.000 1.375 208 G CA 0.781 45.919 45.100 0.063 0.000 0.885 208 G HN 1.490 nan 8.290 nan 0.000 0.599 209 G N -0.505 108.384 108.800 0.148 0.000 3.229 209 G HA2 0.490 4.451 3.960 0.001 0.000 0.165 209 G HA3 0.490 4.451 3.960 0.001 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 0.185 0.000 1.054 209 G HN 1.901 nan 8.290 nan 0.000 0.544 210 S N -0.435 114.983 115.700 -0.469 0.000 2.419 210 S HA -0.154 4.317 4.470 0.001 0.000 0.235 210 S C 2.327 176.780 174.600 -0.244 0.000 1.019 210 S CA 1.680 59.431 58.200 -0.747 0.000 0.982 210 S CB -0.331 62.280 63.200 -0.981 0.000 0.789 210 S HN 0.378 nan 8.310 nan 0.000 0.490 211 L N 0.479 121.625 121.223 -0.129 0.000 2.109 211 L HA 0.187 4.528 4.340 0.001 0.000 0.207 211 L C 2.428 179.198 176.870 -0.167 0.000 1.086 211 L CA 1.652 56.368 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 -0.846 118.733 119.600 -0.036 0.000 2.200 212 M HA -0.141 4.339 4.480 0.001 0.000 0.265 212 M C 1.888 178.211 176.300 0.038 0.000 1.066 212 M CA 1.690 57.003 55.300 0.021 0.000 1.127 212 M CB -0.977 31.701 32.600 0.131 0.000 1.379 212 M HN 0.401 nan 8.290 nan 0.000 0.420 213 D N -0.117 120.320 120.400 0.062 0.000 2.202 213 D HA 0.004 4.645 4.640 0.001 0.000 0.214 213 D C 1.724 178.112 176.300 0.147 0.000 0.967 213 D CA 0.946 55.016 54.000 0.116 0.000 0.871 213 D CB 0.361 41.276 40.800 0.193 0.000 1.020 213 D HN 0.433 nan 8.370 nan 0.000 0.474 214 I N -4.030 116.622 120.570 0.136 0.000 4.456 214 I HA 0.483 4.653 4.170 0.001 0.000 0.329 214 I C 1.939 178.238 176.117 0.304 0.000 1.313 214 I CA -0.045 61.431 61.300 0.295 0.000 1.205 214 I CB 0.363 38.502 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 -0.096 3.865 3.960 0.001 0.000 0.218 215 G HA3 -0.096 3.865 3.960 0.001 0.000 0.218 215 G C 1.561 176.492 174.900 0.052 0.000 1.130 215 G CA 0.495 45.695 45.100 0.166 0.000 0.784 215 G HN 0.458 nan 8.290 nan 0.000 0.543 216 I N -0.687 119.859 120.570 -0.041 0.000 2.454 216 I HA -0.157 4.014 4.170 0.001 0.000 0.254 216 I C 2.113 178.218 176.117 -0.019 0.000 1.156 216 I CA 1.002 62.244 61.300 -0.097 0.000 1.433 216 I CB 0.043 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 0.571 120.985 120.300 0.190 0.000 2.200 217 Y HA -0.080 4.470 4.550 0.001 0.000 0.290 217 Y C 2.576 178.663 175.900 0.312 0.000 1.137 217 Y CA 1.571 59.843 58.100 0.287 0.000 1.163 217 Y CB -0.954 37.686 38.460 0.300 0.000 0.988 217 Y HN 0.160 nan 8.280 nan 0.000 0.518 218 G N -0.694 108.381 108.800 0.457 0.000 2.421 218 G HA2 -0.184 3.777 3.960 0.001 0.000 0.217 218 G HA3 -0.184 3.777 3.960 0.001 0.000 0.217 218 G C 1.597 176.533 174.900 0.059 0.000 1.143 218 G CA 0.823 46.043 45.100 0.201 0.000 0.784 218 G HN 0.333 nan 8.290 nan 0.000 0.541 219 L N 0.833 122.149 121.223 0.154 0.000 2.044 219 L HA 0.108 4.449 4.340 0.001 0.000 0.205 219 L C 2.169 179.013 176.870 -0.043 0.000 1.075 219 L CA 2.000 56.872 54.840 0.053 0.000 0.747 219 L CB -0.646 41.324 42.059 -0.149 0.000 0.903 219 L HN 0.236 nan 8.230 nan 0.000 0.435 220 N N -0.348 118.322 118.700 -0.049 0.000 2.188 220 N HA -0.143 4.597 4.740 0.001 0.000 0.184 220 N C 1.789 177.120 175.510 -0.299 0.000 1.018 220 N CA 1.240 54.257 53.050 -0.056 0.000 0.858 220 N CB -0.135 38.364 38.487 0.020 0.000 0.989 220 N HN 0.527 nan 8.380 nan 0.000 0.426 221 G N -0.108 108.384 108.800 -0.513 0.000 2.418 221 G HA2 -0.197 3.763 3.960 0.001 0.000 0.217 221 G HA3 -0.197 3.763 3.960 0.001 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 -1.206 0.000 0.771 221 G HN 0.317 nan 8.290 nan 0.000 0.545 222 T N 0.601 114.780 114.554 -0.626 0.000 2.746 222 T HA -0.077 4.274 4.350 0.001 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 -0.183 0.000 0.866 222 T HN 0.282 nan 8.240 nan 0.000 0.444 223 R N 0.403 120.757 120.500 -0.244 0.000 2.075 223 R HA -0.087 4.254 4.340 0.001 0.000 0.232 223 R C 2.481 178.575 176.300 -0.344 0.000 1.126 223 R CA 1.735 57.741 56.100 -0.157 0.000 0.963 223 R CB -0.490 29.858 30.300 0.080 0.000 0.858 223 R HN 0.666 nan 8.270 nan 0.000 0.435 224 Y N -0.637 119.565 120.300 -0.163 0.000 2.457 224 Y HA 0.100 4.651 4.550 0.001 0.000 0.292 224 Y C 1.668 177.434 175.900 -0.223 0.000 1.125 224 Y CA 0.410 58.414 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 -0.226 120.899 121.223 -0.164 0.000 2.131 225 L HA -0.032 4.309 4.340 0.001 0.000 0.206 225 L C 2.307 179.039 176.870 -0.229 0.000 1.087 225 L CA 0.764 55.530 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 -0.708 120.288 121.223 -0.379 0.000 2.209 226 L HA 0.078 4.419 4.340 0.001 0.000 0.207 226 L C 1.381 178.006 176.870 -0.408 0.000 1.094 226 L CA 0.760 55.340 54.840 -0.433 0.000 0.790 226 L CB -0.488 41.154 42.059 -0.695 0.000 0.932 226 L HN 0.499 nan 8.230 nan 0.000 0.447 227 G N 1.224 109.672 108.800 -0.587 0.000 2.182 227 G HA2 -0.243 3.717 3.960 0.001 0.000 0.248 227 G HA3 -0.243 3.717 3.960 0.001 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 -1.527 118.346 120.200 -0.544 0.000 2.447 228 E HA 0.709 5.059 4.350 0.001 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 1.068 30.789 29.700 0.035 0.000 1.409 228 E HN 0.017 nan 8.360 nan 0.000 0.461 229 E N 0.850 121.229 120.200 0.298 0.000 2.212 229 E HA 0.413 4.764 4.350 0.001 0.000 0.270 229 E C -2.344 174.223 176.600 -0.054 0.000 0.956 229 E CA -2.207 54.327 56.400 0.223 0.000 0.825 229 E CB 1.542 31.354 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 0.640 177.608 177.300 -0.554 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 -1.890 118.402 120.570 -0.462 0.000 4.070 231 I HA 0.410 4.581 4.170 0.001 0.000 0.328 231 I C 0.330 176.265 176.117 -0.303 0.000 1.298 231 I CA 0.269 61.363 61.300 -0.344 0.000 1.173 231 I CB 0.438 38.311 38.000 -0.212 0.000 1.051 231 I HN 0.228 nan 8.210 nan 0.000 0.409 232 E N 0.772 120.791 120.200 -0.301 0.000 2.343 232 E HA 0.666 5.016 4.350 0.001 0.000 0.278 232 E C -1.800 174.686 176.600 -0.189 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 3.076 122.921 119.914 -0.116 0.000 2.971 233 V HA 0.625 4.746 4.120 0.001 0.000 0.309 233 V C -0.996 175.101 176.094 0.004 0.000 1.130 233 V CA -0.548 61.719 62.300 -0.056 0.000 0.964 233 V CB 2.286 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 1.969 122.502 120.500 0.054 0.000 2.698 234 R HA 0.902 5.243 4.340 0.001 0.000 0.275 234 R C -1.180 175.203 176.300 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 0.915 nan 8.270 nan 0.000 0.462 235 A N 1.525 124.436 122.820 0.153 0.000 2.610 235 A HA 0.659 4.980 4.320 0.001 0.000 0.291 235 A C -2.265 175.465 177.584 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 -0.181 120.195 120.300 0.125 0.000 2.534 236 Y HA 0.724 5.275 4.550 0.001 0.000 0.345 236 Y C -0.342 175.636 175.900 0.130 0.000 1.031 236 Y CA 0.114 58.278 58.100 0.107 0.000 1.022 236 Y CB 2.232 40.739 38.460 0.079 0.000 1.292 236 Y HN 1.076 nan 8.280 nan 0.000 0.459 237 T N 4.547 118.685 114.554 -0.694 0.000 2.903 237 T HA 0.587 4.938 4.350 0.001 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 1.064 69.838 68.868 -0.158 0.000 1.127 237 T HN 0.630 nan 8.240 nan 0.000 0.488 238 Y N 1.634 121.753 120.300 -0.303 0.000 2.513 238 Y HA 0.647 5.198 4.550 0.001 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 3.625 118.887 115.700 -0.729 0.000 2.540 239 S HA 0.217 4.687 4.470 0.001 0.000 0.275 239 S C -1.875 172.339 174.600 -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 2.727 123.054 120.400 -0.122 0.000 2.383 240 D HA 0.238 4.879 4.640 0.001 0.000 0.252 240 D C -1.076 175.245 176.300 0.035 0.000 1.166 240 D CA -1.666 52.366 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 0.095 177.414 177.300 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 0.001 0.000 0.187 242 N C 0.400 175.933 175.510 0.039 0.000 1.099 242 N CA 0.217 53.292 53.050 0.042 0.000 0.867 242 N CB 0.124 38.639 38.487 0.046 0.000 0.974 242 N HN 0.189 nan 8.380 nan 0.000 0.477 243 D N 1.906 122.350 120.400 0.072 0.000 2.317 243 D HA -0.022 4.618 4.640 0.001 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 1.441 42.356 40.800 0.192 0.000 1.127 243 D HN 0.316 nan 8.370 nan 0.000 0.467 244 E N 3.377 123.508 120.200 -0.114 0.000 2.347 244 E HA -0.157 4.193 4.350 0.001 0.000 0.196 244 E C 1.133 177.585 176.600 -0.246 0.000 1.008 244 E CA 0.602 56.919 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 -0.293 119.918 120.500 -0.483 0.000 2.119 245 R HA 0.037 4.377 4.340 0.001 0.000 0.222 245 R C 0.433 176.294 176.300 -0.732 0.000 1.088 245 R CA 0.932 56.588 56.100 -0.740 0.000 0.984 245 R CB 0.035 29.602 30.300 -1.223 0.000 0.884 245 R HN 0.193 nan 8.270 nan 0.000 0.447 246 F N -0.331 119.609 119.950 -0.017 0.000 2.819 246 F HA 0.183 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 -0.234 119.704 119.914 0.041 0.000 2.379 247 V HA -0.184 3.937 4.120 0.001 0.000 0.245 247 V C 1.897 178.001 176.094 0.017 0.000 1.044 247 V CA 1.947 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 -0.304 119.910 120.200 0.022 0.000 2.290 248 E HA 0.138 4.489 4.350 0.001 0.000 0.197 248 E C 0.454 177.067 176.600 0.022 0.000 0.948 248 E CA 0.456 56.862 56.400 0.011 0.000 0.895 248 E CB 1.109 30.812 29.700 0.005 0.000 0.865 248 E HN 0.571 nan 8.360 nan 0.000 0.486 249 V N -0.002 119.965 119.914 0.088 0.000 3.046 249 V HA 0.361 4.482 4.120 0.001 0.000 0.316 249 V C -0.281 175.917 176.094 0.174 0.000 1.104 249 V CA -1.205 61.162 62.300 0.111 0.000 1.006 249 V CB 1.994 33.919 31.823 0.170 0.000 1.058 249 V HN 0.038 nan 8.190 nan 0.000 0.440 250 E N 1.489 121.735 120.200 0.077 0.000 2.354 250 E HA 0.142 4.493 4.350 0.001 0.000 0.269 250 E C -0.272 176.276 176.600 -0.088 0.000 1.036 250 E CA 0.127 56.516 56.400 -0.018 0.000 0.876 250 E CB 1.788 31.460 29.700 -0.046 0.000 1.009 250 E HN 0.874 nan 8.360 nan 0.000 0.416 251 D N 3.419 123.557 120.400 -0.435 0.000 2.232 251 D HA -0.002 4.639 4.640 0.001 0.000 0.220 251 D C -0.134 175.961 176.300 -0.342 0.000 0.982 251 D CA 0.852 54.399 54.000 -0.755 0.000 0.892 251 D CB 0.424 40.276 40.800 -1.581 0.000 1.040 251 D HN 0.373 nan 8.370 nan 0.000 0.463 252 R N -0.394 119.972 120.500 -0.223 0.000 2.670 252 R HA 0.683 5.023 4.340 0.001 0.000 0.289 252 R C -1.064 175.242 176.300 0.011 0.000 0.965 252 R CA -0.630 55.433 56.100 -0.062 0.000 0.899 252 R CB 2.517 32.822 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 4.650 4.170 0.001 0.000 0.293 253 I C -1.579 174.710 176.117 0.287 0.000 1.200 253 I CA -0.640 60.767 61.300 0.179 0.000 1.036 253 I CB 1.596 39.706 38.000 0.183 0.000 1.258 253 I HN 0.571 nan 8.210 nan 0.000 0.421 254 I N 6.790 127.524 120.570 0.272 0.000 2.465 254 I HA 0.469 4.640 4.170 0.001 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 1.544 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 5.175 126.500 121.300 0.043 0.000 2.936 255 W HA 0.726 5.386 4.660 0.001 0.000 0.338 255 W C -1.726 174.813 176.519 0.034 0.000 1.121 255 W CA -0.687 56.672 57.345 0.023 0.000 1.209 255 W CB 0.664 30.110 29.460 -0.023 0.000 1.420 255 W HN 0.353 nan 8.180 nan 0.000 0.516 256 Q N 3.728 123.616 119.800 0.148 0.000 2.353 256 Q HA 0.703 5.044 4.340 0.001 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 31.628 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 5.076 4.480 0.001 0.000 0.306 257 M C -0.878 175.381 176.300 -0.068 0.000 1.190 257 M CA -0.773 54.500 55.300 -0.044 0.000 0.889 257 M CB 3.027 35.555 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 -0.232 0.000 2.599 258 R HA 0.744 5.085 4.340 0.001 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 31.741 30.300 -0.079 0.000 1.171 258 R HN 0.566 nan 8.270 nan 0.000 0.450 259 F N 2.034 121.949 119.950 -0.058 0.000 2.507 259 F HA 0.383 4.911 4.527 0.001 0.000 0.327 259 F C 1.570 177.337 175.800 -0.055 0.000 1.068 259 F CA -0.896 57.065 58.000 -0.065 0.000 0.965 259 F CB 1.675 40.631 39.000 -0.072 0.000 1.192 259 F HN 0.566 nan 8.300 nan 0.000 0.476 260 R N 0.545 121.101 120.500 0.092 0.000 2.159 260 R HA -0.160 4.181 4.340 0.001 0.000 0.237 260 R C 1.859 178.186 176.300 0.044 0.000 1.131 260 R CA 2.075 58.199 56.100 0.040 0.000 0.982 260 R CB -0.286 30.029 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 0.086 4.557 4.470 0.001 0.000 0.233 261 S C 1.556 176.172 174.600 0.028 0.000 1.006 261 S CA 0.764 58.983 58.200 0.033 0.000 0.957 261 S CB 0.131 63.337 63.200 0.011 0.000 0.773 261 S HN 0.673 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 0.041 4.001 3.960 0.001 0.000 0.196 262 G HA3 0.041 4.001 3.960 0.001 0.000 0.196 262 G C 0.240 175.171 174.900 0.051 0.000 0.998 262 G CA -0.126 44.997 45.100 0.038 0.000 0.656 262 G HN 1.197 nan 8.290 nan 0.000 0.490 263 A N 0.605 123.463 122.820 0.063 0.000 2.445 263 A HA 0.697 5.018 4.320 0.001 0.000 0.242 263 A C 0.391 178.077 177.584 0.169 0.000 1.075 263 A CA 0.497 52.560 52.037 0.043 0.000 0.777 263 A CB 0.260 19.198 19.000 -0.103 0.000 1.013 263 A HN 0.896 nan 8.150 nan 0.000 0.493 264 L N 1.179 122.466 121.223 0.107 0.000 2.323 264 L HA 0.727 5.067 4.340 0.001 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 2.380 44.486 42.059 0.079 0.000 1.334 264 L HN 0.893 nan 8.230 nan 0.000 0.427 265 S N -0.835 114.962 115.700 0.162 0.000 2.546 265 S HA 0.685 5.156 4.470 0.001 0.000 0.274 265 S C -1.248 173.387 174.600 0.058 0.000 1.121 265 S CA -0.856 57.391 58.200 0.079 0.000 0.887 265 S CB 1.803 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 -0.846 118.130 119.070 -0.157 0.000 2.782 266 H HA 0.854 5.410 4.556 0.001 0.000 0.347 266 H C -0.219 174.857 175.328 -0.419 0.000 1.038 266 H CA -0.825 55.068 56.048 -0.258 0.000 1.255 266 H CB 1.358 31.016 29.762 -0.174 0.000 1.623 266 H HN 0.986 nan 8.280 nan 0.000 0.525 267 G N 0.993 109.313 108.800 -0.800 0.000 2.672 267 G HA2 0.758 4.719 3.960 0.001 0.000 0.292 267 G HA3 0.758 4.719 3.960 0.001 0.000 0.292 267 G C -1.664 172.418 174.900 -1.363 0.000 1.375 267 G CA -0.687 43.752 45.100 -1.103 0.000 0.890 267 G HN 1.008 nan 8.290 nan 0.000 0.476 268 A N -0.243 122.037 122.820 -0.899 0.000 2.606 268 A HA 0.926 5.246 4.320 0.001 0.000 0.293 268 A C -0.303 177.285 177.584 0.006 0.000 1.082 268 A CA 0.006 51.787 52.037 -0.427 0.000 0.685 268 A CB 1.608 20.506 19.000 -0.169 0.000 1.284 268 A HN 2.078 nan 8.150 nan 0.000 0.408 269 S N -0.091 115.746 115.700 0.229 0.000 2.548 269 S HA 0.883 5.354 4.470 0.001 0.000 0.286 269 S C -0.538 174.084 174.600 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 64.998 63.200 0.204 0.000 1.070 269 S HN 1.957 nan 8.310 nan 0.000 0.480 270 S N 0.680 116.375 115.700 -0.008 0.000 2.536 270 S HA 0.592 5.063 4.470 0.001 0.000 0.271 270 S C -1.333 173.301 174.600 0.057 0.000 1.134 270 S CA -0.504 57.687 58.200 -0.015 0.000 0.897 270 S CB 1.035 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 2.328 122.646 120.300 0.030 0.000 2.449 271 Y HA 0.262 4.812 4.550 0.001 0.000 0.254 271 Y C 2.108 178.116 175.900 0.179 0.000 1.140 271 Y CA 0.368 58.543 58.100 0.125 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 -1.917 113.944 115.700 0.269 0.000 2.578 272 S HA 0.209 4.679 4.470 0.001 0.000 0.231 272 S C 0.520 175.205 174.600 0.142 0.000 0.994 272 S CA -0.055 58.282 58.200 0.229 0.000 0.956 272 S CB -0.322 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 -0.050 114.573 114.554 0.115 0.000 2.916 273 T HA 0.631 4.982 4.350 0.001 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 0.187 nan 8.240 nan 0.000 0.497 274 T N 0.653 115.235 114.554 0.047 0.000 2.680 274 T HA 0.232 4.583 4.350 0.001 0.000 0.314 274 T C 0.415 175.127 174.700 0.020 0.000 1.045 274 T CA -0.715 61.405 62.100 0.033 0.000 1.025 274 T CB -0.566 68.315 68.868 0.021 0.000 1.000 274 T HN 0.789 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 0.180 4.531 4.350 0.001 0.000 0.257 275 T C 0.050 174.731 174.700 -0.031 0.000 1.032 275 T CA 0.241 62.329 62.100 -0.020 0.000 1.244 275 T CB -0.890 67.959 68.868 -0.032 0.000 1.003 275 T HN 0.692 nan 8.240 nan 0.000 0.507 276 T N 2.687 117.218 114.554 -0.038 0.000 2.921 276 T HA 0.529 4.879 4.350 0.001 0.000 0.297 276 T C -0.242 174.410 174.700 -0.079 0.000 1.013 276 T CA -0.752 61.320 62.100 -0.046 0.000 0.990 276 T CB 1.776 70.634 68.868 -0.017 0.000 1.023 276 T HN 0.406 nan 8.240 nan 0.000 0.447 277 S N 2.849 118.472 115.700 -0.129 0.000 2.413 277 S HA 0.443 4.913 4.470 0.001 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 -0.291 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 4.987 4.340 0.001 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 0.659 30.931 30.300 -0.046 0.000 1.180 278 R HN 0.344 nan 8.270 nan 0.000 0.444 279 F N 1.102 121.023 119.950 -0.049 0.000 2.532 279 F HA 0.537 5.065 4.527 0.001 0.000 0.321 279 F C 0.088 175.848 175.800 -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 41.310 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 0.001 0.000 0.288 280 S C -1.835 172.745 174.600 -0.033 0.000 1.137 280 S CA -0.436 57.779 58.200 0.024 0.000 0.992 280 S CB 1.210 64.406 63.200 -0.006 0.000 1.026 280 S HN 0.324 nan 8.310 nan 0.000 0.486 281 V N 5.437 125.334 119.914 -0.027 0.000 2.444 281 V HA 0.501 4.622 4.120 0.001 0.000 0.294 281 V C -0.486 175.581 176.094 -0.045 0.000 1.022 281 V CA -0.655 61.608 62.300 -0.062 0.000 0.850 281 V CB 1.584 33.364 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 5.033 4.340 0.001 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 2.438 31.163 28.738 -0.021 0.000 1.264 282 Q HN 0.920 nan 8.270 nan 0.000 0.446 283 G N 0.805 109.587 108.800 -0.032 0.000 3.013 283 G HA2 0.272 4.232 3.960 0.001 0.000 0.278 283 G HA3 0.272 4.232 3.960 0.001 0.000 0.278 283 G C -0.181 174.706 174.900 -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 -1.825 118.562 120.400 -0.021 0.000 2.348 284 D HA 0.111 4.751 4.640 0.001 0.000 0.211 284 D C 1.787 178.081 176.300 -0.011 0.000 0.998 284 D CA 1.287 55.279 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 0.340 120.733 120.400 -0.012 0.000 2.244 285 K HA 0.702 5.023 4.320 0.001 0.000 0.200 285 K C 1.187 177.784 176.600 -0.005 0.000 1.052 285 K CA 0.952 57.233 56.287 -0.009 0.000 0.980 285 K CB 0.233 32.726 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 0.001 0.000 0.290 286 A C -1.636 175.945 177.584 -0.004 0.000 1.136 286 A CA -0.213 51.823 52.037 -0.001 0.000 0.681 286 A CB 1.389 20.389 19.000 -0.001 0.000 1.282 286 A HN 0.365 nan 8.150 nan 0.000 0.421 287 V N 0.630 120.545 119.914 0.001 0.000 2.588 287 V HA 0.594 4.715 4.120 0.001 0.000 0.304 287 V C -0.989 175.107 176.094 0.004 0.000 1.042 287 V CA -0.458 61.841 62.300 -0.001 0.000 0.877 287 V CB 1.434 33.258 31.823 0.002 0.000 0.996 287 V HN 0.923 nan 8.190 nan 0.000 0.425 288 L N 5.754 126.978 121.223 0.003 0.000 2.307 288 L HA 0.776 5.116 4.340 0.001 0.000 0.284 288 L C -1.025 175.858 176.870 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 5.929 127.167 121.223 0.025 0.000 2.333 289 L HA 0.647 4.988 4.340 0.001 0.000 0.280 289 L C -1.119 175.767 176.870 0.027 0.000 1.004 289 L CA -0.262 54.594 54.840 0.026 0.000 0.820 289 L CB 1.583 43.650 42.059 0.013 0.000 1.247 289 L HN 0.719 nan 8.230 nan 0.000 0.416 290 M N 4.927 124.547 119.600 0.034 0.000 2.043 290 M HA 0.401 4.882 4.480 0.001 0.000 0.322 290 M C -1.358 174.893 176.300 -0.082 0.000 0.962 290 M CA -0.321 54.974 55.300 -0.007 0.000 0.927 290 M CB 1.286 33.906 32.600 0.033 0.000 1.466 290 M HN 0.511 nan 8.290 nan 0.000 0.412 291 D N 5.039 125.395 120.400 -0.075 0.000 2.354 291 D HA 0.381 5.022 4.640 0.001 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 0.388 nan 4.420 nan 0.000 0.279 292 P C -0.082 177.112 177.300 -0.176 0.000 1.239 292 P CA -0.442 62.578 63.100 -0.133 0.000 0.789 292 P CB 1.740 33.377 31.700 -0.105 0.000 0.933 293 A N 2.568 125.197 122.820 -0.319 0.000 1.887 293 A HA 0.050 4.370 4.320 0.001 0.000 0.212 293 A C 1.217 178.599 177.584 -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 -2.416 111.910 114.554 -0.381 0.000 3.448 294 T HA 0.524 4.874 4.350 0.001 0.000 0.271 294 T C 0.525 175.053 174.700 -0.287 0.000 1.002 294 T CA 0.228 62.169 62.100 -0.264 0.000 0.995 294 T CB 0.063 68.744 68.868 -0.311 0.000 1.153 294 T HN 0.470 nan 8.240 nan 0.000 0.510 295 G N 0.041 108.713 108.800 -0.215 0.000 2.616 295 G HA2 0.416 4.377 3.960 0.001 0.000 0.268 295 G HA3 0.416 4.377 3.960 0.001 0.000 0.268 295 G C 0.064 174.907 174.900 -0.095 0.000 1.213 295 G CA -0.548 44.422 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 4.730 4.550 0.001 0.000 0.294 296 Y C 0.481 176.091 175.900 -0.484 0.000 1.119 296 Y CA 0.007 57.888 58.100 -0.365 0.000 1.179 296 Y CB -0.286 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 -1.898 118.578 120.300 0.293 0.000 2.669 297 Y HA 0.382 4.933 4.550 0.001 0.000 0.335 297 Y C 0.440 176.388 175.900 0.081 0.000 1.116 297 Y CA -2.395 55.808 58.100 0.171 0.000 1.081 297 Y CB 0.371 38.925 38.460 0.157 0.000 1.297 297 Y HN -0.252 nan 8.280 nan 0.000 0.484 298 Q N -0.144 119.794 119.800 0.229 0.000 2.453 298 Q HA -0.237 4.103 4.340 0.001 0.000 0.294 298 Q C -1.047 174.984 176.000 0.052 0.000 1.295 298 Q CA 0.424 56.295 55.803 0.114 0.000 0.853 298 Q CB -1.549 27.252 28.738 0.105 0.000 1.193 298 Q HN 0.682 nan 8.270 nan 0.000 0.461 299 N N 0.737 119.459 118.700 0.037 0.000 2.518 299 N HA 0.485 5.226 4.740 0.001 0.000 0.266 299 N C -0.192 175.318 175.510 0.001 0.000 1.196 299 N CA -0.152 52.897 53.050 -0.003 0.000 0.947 299 N CB 0.795 39.277 38.487 -0.009 0.000 1.098 299 N HN 0.305 nan 8.380 nan 0.000 0.450 300 L N 2.610 123.825 121.223 -0.014 0.000 2.431 300 L HA 0.625 4.966 4.340 0.001 0.000 0.266 300 L C -0.999 175.867 176.870 -0.006 0.000 0.978 300 L CA -0.747 54.090 54.840 -0.005 0.000 0.822 300 L CB 1.443 43.499 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 0.001 0.000 0.300 301 I C -0.924 175.202 176.117 0.014 0.000 1.017 301 I CA -0.403 60.905 61.300 0.013 0.000 1.098 301 I CB 2.174 40.189 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 0.638 5.108 4.470 0.001 0.000 0.278 302 S C -1.109 173.502 174.600 0.019 0.000 1.139 302 S CA -0.471 57.739 58.200 0.017 0.000 0.954 302 S CB 1.773 64.981 63.200 0.015 0.000 1.054 302 S HN 0.558 nan 8.310 nan 0.000 0.483 303 V N 5.732 125.658 119.914 0.021 0.000 2.350 303 V HA 0.482 4.603 4.120 0.001 0.000 0.276 303 V C -0.275 175.837 176.094 0.030 0.000 1.028 303 V CA -0.476 61.835 62.300 0.020 0.000 0.860 303 V CB 1.152 32.983 31.823 0.012 0.000 0.990 303 V HN 0.876 nan 8.190 nan 0.000 0.453 304 Q N 3.106 122.924 119.800 0.030 0.000 2.342 304 Q HA 0.799 5.140 4.340 0.001 0.000 0.267 304 Q C -0.337 175.690 176.000 0.045 0.000 1.038 304 Q CA -0.729 55.099 55.803 0.042 0.000 0.832 304 Q CB 2.681 31.436 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 0.514 4.864 4.350 0.001 0.000 0.299 305 T C -2.857 171.895 174.700 0.087 0.000 1.230 305 T CA -2.361 59.787 62.100 0.080 0.000 1.007 305 T CB 1.252 70.183 68.868 0.104 0.000 1.289 305 T HN 0.157 nan 8.240 nan 0.000 0.508 306 P HA 0.356 nan 4.420 nan 0.000 0.264 306 P C 1.072 178.344 177.300 -0.045 0.000 1.229 306 P CA 1.331 64.440 63.100 0.015 0.000 0.780 306 P CB 0.026 31.736 31.700 0.016 0.000 0.808 307 G N 1.985 110.697 108.800 -0.146 0.000 2.176 307 G HA2 -0.160 3.801 3.960 0.001 0.000 0.232 307 G HA3 -0.160 3.801 3.960 0.001 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 -0.373 118.696 119.070 -0.001 0.000 2.768 308 H HA 0.743 5.299 4.556 0.001 0.000 0.371 308 H C -0.256 175.072 175.328 -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 0.875 nan 8.280 nan 0.000 0.543 309 A N 2.871 125.767 122.820 0.127 0.000 2.499 309 A HA 0.308 4.629 4.320 0.001 0.000 0.280 309 A C -0.987 176.636 177.584 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 0.001 0.000 0.250 310 N C -0.550 174.975 175.510 0.024 0.000 0.982 310 N CA -0.117 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 0.390 120.204 119.800 0.022 0.000 2.257 311 Q HA 0.736 5.077 4.340 0.001 0.000 0.262 311 Q C -0.715 175.294 176.000 0.015 0.000 0.997 311 Q CA -0.866 54.948 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 2.417 118.126 115.700 0.014 0.000 2.549 312 S HA 0.846 5.316 4.470 0.001 0.000 0.280 312 S C -0.600 174.007 174.600 0.013 0.000 1.109 312 S CA -0.808 57.401 58.200 0.014 0.000 0.905 312 S CB 1.616 64.825 63.200 0.015 0.000 1.081 312 S HN 0.717 nan 8.310 nan 0.000 0.477 313 M N -0.121 119.487 119.600 0.013 0.000 3.196 313 M HA 0.499 4.980 4.480 0.001 0.000 0.279 313 M C -1.966 174.343 176.300 0.015 0.000 1.173 313 M CA -0.868 54.440 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 0.421 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 0.436 4.917 4.480 0.001 0.000 0.341 314 M C -2.177 174.125 176.300 0.002 0.000 1.130 314 M CA -1.323 53.988 55.300 0.018 0.000 1.162 314 M CB -0.972 31.645 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 -0.321 62.776 63.100 -0.005 0.000 0.793 315 P CB 0.362 32.082 31.700 0.033 0.000 0.977 316 Q N 0.369 120.086 119.800 -0.139 0.000 2.331 316 Q HA -0.011 4.330 4.340 0.001 0.000 0.203 316 Q C 0.400 176.029 176.000 -0.619 0.000 0.944 316 Q CA 1.772 57.341 55.803 -0.391 0.000 0.892 316 Q CB -0.291 28.142 28.738 -0.509 0.000 0.983 316 Q HN 0.435 nan 8.270 nan 0.000 0.482 317 F N 0.998 120.965 119.950 0.027 0.000 2.819 317 F HA 0.387 4.915 4.527 0.001 0.000 0.325 317 F C 1.089 176.908 175.800 0.033 0.000 1.041 317 F CA -0.706 57.311 58.000 0.028 0.000 1.184 317 F CB 0.751 39.767 39.000 0.027 0.000 1.019 317 F HN -0.004 nan 8.300 nan 0.000 0.590 318 I N -1.390 119.287 120.570 0.180 0.000 2.910 318 I HA 0.596 4.767 4.170 0.001 0.000 0.310 318 I C -0.830 175.335 176.117 0.081 0.000 1.043 318 I CA -1.104 60.272 61.300 0.127 0.000 1.053 318 I CB 2.540 40.608 38.000 0.114 0.000 1.242 318 I HN 0.035 nan 8.210 nan 0.000 0.452 319 M N 5.201 124.843 119.600 0.072 0.000 1.960 319 M HA 0.409 4.890 4.480 0.001 0.000 0.271 319 M C -2.369 173.961 176.300 0.051 0.000 0.862 319 M CA -1.507 53.828 55.300 0.058 0.000 0.854 319 M CB 1.491 34.127 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 -0.286 177.034 177.300 0.034 0.000 1.153 320 P CA 0.562 63.685 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 0.001 0.000 0.292 321 A C -0.685 176.925 177.584 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 0.260 118.986 118.700 0.045 0.000 2.408 322 N HA 0.275 5.016 4.740 0.001 0.000 0.260 322 N C 0.038 175.580 175.510 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 38.985 38.487 0.039 0.000 1.201 322 N HN 0.854 nan 8.380 nan 0.000 0.511 323 N N -0.779 117.962 118.700 0.067 0.000 2.444 323 N HA -0.016 4.725 4.740 0.001 0.000 0.255 323 N C 0.996 176.513 175.510 0.012 0.000 1.255 323 N CA -0.231 52.861 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 -0.112 119.623 119.800 -0.108 0.000 2.181 324 Q HA -0.210 4.131 4.340 0.001 0.000 0.205 324 Q C 0.748 176.596 176.000 -0.254 0.000 0.980 324 Q CA 1.393 57.070 55.803 -0.211 0.000 0.862 324 Q CB -0.462 28.068 28.738 -0.347 0.000 0.905 324 Q HN 0.697 nan 8.270 nan 0.000 0.429 325 F N 1.734 121.688 119.950 0.006 0.000 2.098 325 F HA -0.039 4.489 4.527 0.001 0.000 0.294 325 F C 2.691 178.402 175.800 -0.147 0.000 1.107 325 F CA 1.228 59.186 58.000 -0.070 0.000 1.234 325 F CB -0.679 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 0.130 115.865 115.700 0.058 0.000 2.382 326 S HA -0.145 4.326 4.470 0.001 0.000 0.228 326 S C 2.294 176.846 174.600 -0.080 0.000 1.027 326 S CA 1.029 59.196 58.200 -0.055 0.000 0.991 326 S CB -0.716 62.485 63.200 0.002 0.000 0.823 326 S HN 0.354 nan 8.310 nan 0.000 0.469 327 A N 1.063 123.856 122.820 -0.045 0.000 1.969 327 A HA -0.122 4.199 4.320 0.001 0.000 0.218 327 A C 2.081 179.543 177.584 -0.202 0.000 1.169 327 A CA 1.384 53.393 52.037 -0.047 0.000 0.635 327 A CB -0.530 18.496 19.000 0.042 0.000 0.810 327 A HN 0.551 nan 8.150 nan 0.000 0.445 328 Q N -0.383 119.239 119.800 -0.296 0.000 2.083 328 Q HA -0.067 4.273 4.340 0.001 0.000 0.198 328 Q C 1.972 177.749 176.000 -0.371 0.000 0.969 328 Q CA 1.163 56.624 55.803 -0.570 0.000 0.838 328 Q CB -0.175 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 0.713 121.766 121.223 -0.283 0.000 2.046 329 L HA -0.191 4.150 4.340 0.001 0.000 0.208 329 L C 1.898 178.721 176.870 -0.078 0.000 1.077 329 L CA 1.152 55.824 54.840 -0.280 0.000 0.747 329 L CB -0.281 41.464 42.059 -0.523 0.000 0.896 329 L HN 0.215 nan 8.230 nan 0.000 0.432 330 D N -1.647 118.699 120.400 -0.090 0.000 2.277 330 D HA -0.161 4.479 4.640 0.001 0.000 0.208 330 D C 1.911 178.163 176.300 -0.080 0.000 0.962 330 D CA 0.750 54.738 54.000 -0.021 0.000 0.865 330 D CB 0.045 40.862 40.800 0.028 0.000 0.939 330 D HN 0.323 nan 8.370 nan 0.000 0.510 331 H N 0.220 119.153 119.070 -0.229 0.000 2.353 331 H HA -0.069 4.487 4.556 0.001 0.000 0.300 331 H C 1.895 177.077 175.328 -0.244 0.000 1.090 331 H CA 1.114 57.015 56.048 -0.245 0.000 1.327 331 H CB -0.172 29.326 29.762 -0.439 0.000 1.383 331 H HN 0.052 nan 8.280 nan 0.000 0.508 332 L N 0.178 121.228 121.223 -0.287 0.000 2.093 332 L HA 0.061 4.401 4.340 0.001 0.000 0.208 332 L C 2.355 178.791 176.870 -0.724 0.000 1.085 332 L CA 1.818 56.441 54.840 -0.361 0.000 0.755 332 L CB -1.199 40.771 42.059 -0.148 0.000 0.904 332 L HN 0.355 nan 8.230 nan 0.000 0.435 333 A N -0.885 121.371 122.820 -0.940 0.000 1.877 333 A HA -0.184 4.136 4.320 0.001 0.000 0.216 333 A C 2.228 179.365 177.584 -0.745 0.000 1.186 333 A CA 1.784 52.961 52.037 -1.434 0.000 0.620 333 A CB -0.890 17.646 19.000 -0.773 0.000 0.822 333 A HN 0.435 nan 8.150 nan 0.000 0.443 334 E N -0.849 119.060 120.200 -0.485 0.000 2.150 334 E HA 0.017 4.367 4.350 0.001 0.000 0.193 334 E C 2.338 178.731 176.600 -0.344 0.000 0.985 334 E CA 0.922 57.103 56.400 -0.364 0.000 0.814 334 E CB -0.538 29.014 29.700 -0.247 0.000 0.752 334 E HN 0.775 nan 8.360 nan 0.000 0.466 335 A N 0.046 122.616 122.820 -0.417 0.000 1.970 335 A HA -0.016 4.305 4.320 0.001 0.000 0.216 335 A C 2.458 179.888 177.584 -0.257 0.000 1.170 335 A CA 1.073 52.913 52.037 -0.329 0.000 0.645 335 A CB -0.308 18.475 19.000 -0.361 0.000 0.816 335 A HN 0.332 nan 8.150 nan 0.000 0.447 336 V N -0.057 119.657 119.914 -0.333 0.000 2.346 336 V HA -0.180 3.941 4.120 0.001 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 0.539 121.008 120.570 -0.169 0.000 2.252 337 I HA -0.206 3.964 4.170 0.001 0.000 0.245 337 I C 1.691 177.745 176.117 -0.104 0.000 1.102 337 I CA 1.857 63.089 61.300 -0.113 0.000 1.385 337 I CB -0.340 37.562 38.000 -0.165 0.000 1.064 337 I HN 0.396 nan 8.210 nan 0.000 0.414 338 N N 0.565 119.185 118.700 -0.134 0.000 2.336 338 N HA 0.072 4.813 4.740 0.001 0.000 0.189 338 N C 0.631 176.095 175.510 -0.076 0.000 1.113 338 N CA 0.654 53.644 53.050 -0.099 0.000 0.858 338 N CB -0.042 38.382 38.487 -0.104 0.000 0.970 338 N HN 0.439 nan 8.380 nan 0.000 0.471 339 N N 0.772 119.426 118.700 -0.077 0.000 2.747 339 N HA -0.251 4.490 4.740 0.001 0.000 0.249 339 N C -0.325 175.155 175.510 -0.050 0.000 1.107 339 N CA 1.564 54.583 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 -0.389 119.966 120.400 -0.075 0.000 2.139 340 K HA 0.792 5.113 4.320 0.001 0.000 0.243 340 K C -2.735 173.828 176.600 -0.061 0.000 0.983 340 K CA -1.802 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 -0.486 176.826 177.300 0.019 0.000 1.258 341 P CA -0.572 62.527 63.100 -0.002 0.000 0.811 341 P CB 0.879 32.587 31.700 0.015 0.000 1.063 342 V N 2.855 122.809 119.914 0.067 0.000 2.607 342 V HA 0.144 4.264 4.120 0.001 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 2.183 122.979 120.500 0.493 0.000 2.148 343 R HA 0.043 4.384 4.340 0.001 0.000 0.223 343 R C 0.410 176.839 176.300 0.215 0.000 1.088 343 R CA 0.895 57.148 56.100 0.254 0.000 0.985 343 R CB 0.256 30.626 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 4.790 4.470 0.001 0.000 0.162 344 S C -2.464 172.338 174.600 0.337 0.000 1.618 344 S CA -1.190 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 0.269 nan 4.420 nan 0.000 0.282 345 P C 1.148 178.585 177.300 0.228 0.000 1.287 345 P CA -0.348 62.882 63.100 0.217 0.000 0.792 345 P CB 0.574 32.372 31.700 0.163 0.000 1.163 346 G N 0.101 109.016 108.800 0.192 0.000 2.470 346 G HA2 -0.229 3.732 3.960 0.001 0.000 0.220 346 G HA3 -0.229 3.732 3.960 0.001 0.000 0.220 346 G C 1.192 176.191 174.900 0.165 0.000 1.121 346 G CA 0.651 45.858 45.100 0.179 0.000 0.766 346 G HN 0.479 nan 8.290 nan 0.000 0.553 347 E N -0.045 120.261 120.200 0.176 0.000 2.152 347 E HA 0.011 4.362 4.350 0.001 0.000 0.192 347 E C 2.228 178.970 176.600 0.237 0.000 0.983 347 E CA 1.032 57.559 56.400 0.210 0.000 0.818 347 E CB -0.013 29.830 29.700 0.239 0.000 0.758 347 E HN 0.523 nan 8.360 nan 0.000 0.467 348 E N 0.095 120.444 120.200 0.248 0.000 2.112 348 E HA -0.055 4.296 4.350 0.001 0.000 0.190 348 E C 2.005 178.701 176.600 0.160 0.000 0.979 348 E CA 1.444 57.958 56.400 0.191 0.000 0.814 348 E CB -0.517 29.316 29.700 0.222 0.000 0.762 348 E HN 0.193 nan 8.360 nan 0.000 0.460 349 G N 0.479 109.446 108.800 0.278 0.000 2.403 349 G HA2 -0.224 3.737 3.960 0.001 0.000 0.216 349 G HA3 -0.224 3.737 3.960 0.001 0.000 0.216 349 G C 1.638 176.627 174.900 0.150 0.000 1.154 349 G CA 0.746 46.034 45.100 0.313 0.000 0.784 349 G HN 0.329 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 4.440 4.480 0.001 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 0.718 120.444 119.800 -0.124 0.000 2.119 351 Q HA -0.193 4.148 4.340 0.001 0.000 0.201 351 Q C 1.283 177.236 176.000 -0.079 0.000 0.972 351 Q CA 2.117 57.783 55.803 -0.229 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 0.001 0.000 0.200 352 D C 1.801 178.086 176.300 -0.025 0.000 0.978 352 D CA 1.138 55.132 54.000 -0.010 0.000 0.833 352 D CB 0.032 40.877 40.800 0.076 0.000 0.961 352 D HN 0.171 nan 8.370 nan 0.000 0.470 353 V N 0.612 120.524 119.914 -0.004 0.000 2.427 353 V HA -0.157 3.964 4.120 0.001 0.000 0.248 353 V C 2.509 178.583 176.094 -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 31.524 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 4.323 4.340 0.001 0.000 0.228 354 R C 2.254 178.614 176.300 0.101 0.000 1.110 354 R CA 1.151 57.201 56.100 -0.082 0.000 0.973 354 R CB -0.148 29.990 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 -0.113 4.227 4.340 0.001 0.000 0.208 355 L C 2.235 179.056 176.870 -0.082 0.000 1.095 355 L CA 0.878 55.789 54.840 0.119 0.000 0.770 355 L CB -0.145 41.925 42.059 0.018 0.000 0.914 355 L HN 0.213 nan 8.230 nan 0.000 0.439 356 I N -0.768 119.699 120.570 -0.171 0.000 2.315 356 I HA -0.261 3.909 4.170 0.001 0.000 0.248 356 I C 2.567 178.474 176.117 -0.350 0.000 1.117 356 I CA 0.867 61.941 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 0.304 120.056 119.800 -0.079 0.000 2.119 357 Q HA -0.079 4.262 4.340 0.001 0.000 0.201 357 Q C 2.381 178.425 176.000 0.075 0.000 0.972 357 Q CA 1.677 57.521 55.803 0.069 0.000 0.847 357 Q CB -0.443 28.326 28.738 0.052 0.000 0.903 357 Q HN 0.543 nan 8.270 nan 0.000 0.433 358 A N 0.337 123.193 122.820 0.060 0.000 1.930 358 A HA -0.085 4.236 4.320 0.001 0.000 0.217 358 A C 2.147 179.749 177.584 0.030 0.000 1.175 358 A CA 0.828 52.922 52.037 0.095 0.000 0.627 358 A CB -0.502 18.613 19.000 0.192 0.000 0.815 358 A HN 0.307 nan 8.150 nan 0.000 0.443 359 I N -1.831 118.695 120.570 -0.073 0.000 2.315 359 I HA -0.214 3.957 4.170 0.001 0.000 0.248 359 I C 2.212 178.318 176.117 -0.019 0.000 1.117 359 I CA 1.045 62.275 61.300 -0.116 0.000 1.404 359 I CB -0.257 37.536 38.000 -0.345 0.000 1.071 359 I HN 0.332 nan 8.210 nan 0.000 0.419 360 Y N 0.764 121.044 120.300 -0.035 0.000 2.293 360 Y HA -0.197 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 0.962 59.045 58.100 -0.029 0.000 1.202 360 Y CB -0.584 37.853 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 0.001 0.000 0.190 361 E C 2.296 178.947 176.600 0.085 0.000 0.982 361 E CA 0.863 57.325 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 0.928 123.798 122.820 0.084 0.000 1.969 362 A HA -0.019 4.302 4.320 0.001 0.000 0.218 362 A C 2.249 179.890 177.584 0.094 0.000 1.169 362 A CA 1.499 53.583 52.037 0.077 0.000 0.635 362 A CB -0.383 18.657 19.000 0.068 0.000 0.810 362 A HN 0.363 nan 8.150 nan 0.000 0.445 363 A N -0.098 122.786 122.820 0.106 0.000 1.970 363 A HA -0.028 4.293 4.320 0.001 0.000 0.216 363 A C 2.201 179.826 177.584 0.068 0.000 1.170 363 A CA 1.383 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 0.047 120.586 120.500 0.064 0.000 2.062 364 R HA -0.105 4.236 4.340 0.001 0.000 0.229 364 R C 2.180 178.507 176.300 0.046 0.000 1.128 364 R CA 2.240 58.363 56.100 0.038 0.000 0.960 364 R CB -0.629 29.689 30.300 0.029 0.000 0.855 364 R HN 0.526 nan 8.270 nan 0.000 0.432 365 T N -3.543 111.043 114.554 0.054 0.000 2.978 365 T HA 0.176 4.526 4.350 0.001 0.000 0.262 365 T C 1.494 176.230 174.700 0.060 0.000 1.063 365 T CA 0.730 62.860 62.100 0.051 0.000 1.140 365 T CB 0.062 68.958 68.868 0.047 0.000 0.886 365 T HN 0.495 nan 8.240 nan 0.000 0.470 366 G N 1.004 109.850 108.800 0.076 0.000 2.141 366 G HA2 0.067 4.028 3.960 0.001 0.000 0.242 366 G HA3 0.067 4.028 3.960 0.001 0.000 0.242 366 G C 0.183 175.123 174.900 0.066 0.000 0.982 366 G CA 0.438 45.592 45.100 0.089 0.000 0.662 366 G HN 1.002 nan 8.290 nan 0.000 0.527 367 R N -0.154 120.379 120.500 0.056 0.000 2.873 367 R HA 0.967 5.308 4.340 0.001 0.000 0.264 367 R C -2.899 173.425 176.300 0.040 0.000 1.026 367 R CA -1.146 54.979 56.100 0.042 0.000 1.002 367 R CB 0.531 30.852 30.300 0.035 0.000 1.174 367 R HN 0.225 nan 8.270 nan 0.000 0.488 368 P HA 0.482 nan 4.420 nan 0.000 0.282 368 P C -0.968 176.340 177.300 0.014 0.000 1.249 368 P CA -0.464 62.646 63.100 0.017 0.000 0.806 368 P CB 1.436 33.137 31.700 0.002 0.000 0.984 369 V N 2.933 122.851 119.914 0.006 0.000 2.487 369 V HA 0.282 4.402 4.120 0.001 0.000 0.298 369 V C 0.489 176.566 176.094 -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 0.592 nan 8.190 nan 0.000 0.427 370 N N 2.657 121.345 118.700 -0.020 0.000 2.497 370 N HA 0.122 4.863 4.740 0.001 0.000 0.271 370 N C 0.528 175.962 175.510 -0.126 0.000 1.142 370 N CA 0.417 53.424 53.050 -0.071 0.000 0.965 370 N CB 1.660 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 -0.871 113.462 114.554 -0.369 0.000 3.200 371 T HA 0.057 4.408 4.350 0.001 0.000 0.284 371 T C 0.034 174.076 174.700 -1.096 0.000 1.009 371 T CA -0.529 60.993 62.100 -0.962 0.000 0.907 371 T CB -0.025 68.202 68.868 -1.067 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 4.806 4.640 0.001 0.000 0.227 372 D C 0.126 176.376 176.300 -0.083 0.000 1.150 372 D CA -0.743 53.082 54.000 -0.292 0.000 1.046 372 D CB -0.351 40.365 40.800 -0.140 0.000 1.098 372 D HN 0.734 nan 8.370 nan 0.000 0.502 373 W N 1.628 122.946 121.300 0.029 0.000 2.991 373 W HA 0.447 5.107 4.660 0.001 0.000 0.391 373 W C 1.001 177.558 176.519 0.062 0.000 1.054 373 W CA -0.715 56.654 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 0.268 nan 8.180 nan 0.000 0.601 374 G N 1.221 110.170 108.800 0.249 0.000 2.225 374 G HA2 -0.375 3.586 3.960 0.001 0.000 0.264 374 G HA3 -0.375 3.586 3.960 0.001 0.000 0.264 374 G C -0.396 174.660 174.900 0.260 0.000 1.060 374 G CA 0.093 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 0.213 120.657 120.300 0.239 0.000 2.335 375 Y HA 0.524 5.075 4.550 0.001 0.000 0.331 375 Y C 0.082 176.058 175.900 0.127 0.000 1.094 375 Y CA -0.643 57.585 58.100 0.214 0.000 1.253 375 Y CB 1.258 39.896 38.460 0.296 0.000 1.203 375 Y HN 0.202 nan 8.280 nan 0.000 0.508 376 V N 7.859 127.418 119.914 -0.592 0.000 2.487 376 V HA 0.353 4.473 4.120 0.001 0.000 0.298 376 V C -0.534 175.028 176.094 -0.886 0.000 1.028 376 V CA -1.062 60.934 62.300 -0.507 0.000 0.860 376 V CB 1.423 33.106 31.823 -0.233 0.000 0.991 376 V HN 0.684 nan 8.190 nan 0.000 0.427 377 R N 4.120 124.221 120.500 -0.665 0.000 2.291 377 R HA 0.476 4.817 4.340 0.001 0.000 0.333 377 R C 0.181 176.249 176.300 -0.386 0.000 1.082 377 R CA 0.332 56.076 56.100 -0.594 0.000 0.948 377 R CB 0.371 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 2.935 122.566 119.800 -0.281 0.000 2.293 378 Q HA 0.413 4.754 4.340 0.001 0.000 0.263 378 Q C 1.219 177.140 176.000 -0.133 0.000 1.002 378 Q CA -0.041 55.663 55.803 -0.164 0.000 0.910 378 Q CB 0.635 29.314 28.738 -0.099 0.000 1.185 378 Q HN 1.186 nan 8.270 nan 0.000 0.401 379 G N 0.938 109.672 108.800 -0.110 0.000 2.157 379 G HA2 0.233 4.194 3.960 0.001 0.000 0.248 379 G HA3 0.233 4.194 3.960 0.001 0.000 0.248 379 G C 1.186 176.022 174.900 -0.108 0.000 0.979 379 G CA 0.676 45.727 45.100 -0.080 0.000 0.650 379 G HN 2.697 nan 8.290 nan 0.000 0.529 380 G N -1.857 106.841 108.800 -0.170 0.000 2.796 380 G HA2 0.121 4.082 3.960 0.001 0.000 0.571 380 G HA3 0.121 4.082 3.960 0.001 0.000 0.571 380 G C -0.090 174.635 174.900 -0.292 0.000 1.370 380 G CA -0.015 44.988 45.100 -0.161 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 4.551 4.550 0.001 0.000 0.201 381 Y CA 0.000 58.016 58.100 -0.139 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