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_E 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 -0.853 113.700 114.554 -0.001 0.000 2.930 2 T HA 0.744 5.095 4.350 0.000 0.000 0.290 2 T C -0.195 174.504 174.700 -0.002 0.000 1.052 2 T CA -0.639 61.460 62.100 -0.002 0.000 1.017 2 T CB 1.525 70.392 68.868 -0.001 0.000 1.137 2 T HN 0.440 nan 8.240 nan 0.000 0.511 3 L N 1.967 123.188 121.223 -0.003 0.000 2.436 3 L HA 0.390 4.731 4.340 0.000 0.000 0.265 3 L C -1.642 175.226 176.870 -0.004 0.000 1.168 3 L CA -1.872 52.966 54.840 -0.004 0.000 0.815 3 L CB 0.468 42.523 42.059 -0.006 0.000 1.109 3 L HN 0.554 nan 8.230 nan 0.000 0.462 4 P HA 0.126 nan 4.420 nan 0.000 0.277 4 P C 0.014 177.312 177.300 -0.003 0.000 1.240 4 P CA -0.415 62.683 63.100 -0.002 0.000 0.798 4 P CB 1.033 32.731 31.700 -0.003 0.000 0.979 5 A N 2.526 125.346 122.820 -0.001 0.000 1.917 5 A HA -0.155 4.165 4.320 0.000 0.000 0.219 5 A C 2.226 179.808 177.584 -0.003 0.000 1.182 5 A CA 2.322 54.358 52.037 -0.001 0.000 0.633 5 A CB -1.760 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 -1.314 107.484 108.800 -0.004 0.000 2.448 6 G HA2 0.135 4.096 3.960 0.000 0.000 0.218 6 G HA3 0.135 4.096 3.960 0.000 0.000 0.218 6 G C 1.558 176.449 174.900 -0.015 0.000 1.135 6 G CA 1.199 46.294 45.100 -0.008 0.000 0.784 6 G HN 0.801 nan 8.290 nan 0.000 0.543 7 A N 1.129 123.940 122.820 -0.015 0.000 1.935 7 A HA 0.132 4.452 4.320 0.000 0.000 0.214 7 A C 2.638 180.214 177.584 -0.014 0.000 1.178 7 A CA 1.905 53.931 52.037 -0.018 0.000 0.640 7 A CB -0.404 18.586 19.000 -0.018 0.000 0.825 7 A HN 0.577 nan 8.150 nan 0.000 0.447 8 S N -0.798 114.896 115.700 -0.010 0.000 2.461 8 S HA -0.075 4.395 4.470 0.000 0.000 0.228 8 S C 1.610 176.206 174.600 -0.007 0.000 1.005 8 S CA 0.957 59.152 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 0.872 120.668 119.800 -0.007 0.000 2.403 9 Q HA 0.234 4.574 4.340 0.000 0.000 0.203 9 Q C -0.481 175.514 176.000 -0.008 0.000 0.932 9 Q CA -0.081 55.718 55.803 -0.006 0.000 0.945 9 Q CB 0.327 29.062 28.738 -0.004 0.000 1.045 9 Q HN 0.413 nan 8.270 nan 0.000 0.511 10 V N 3.823 123.731 119.914 -0.011 0.000 2.508 10 V HA 0.121 4.241 4.120 0.000 0.000 0.281 10 V C -1.707 174.381 176.094 -0.010 0.000 1.041 10 V CA -1.286 61.007 62.300 -0.012 0.000 1.016 10 V CB 0.174 31.986 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 0.662 177.957 177.300 -0.008 0.000 1.231 11 P CA -0.234 62.861 63.100 -0.007 0.000 0.790 11 P CB 0.883 32.580 31.700 -0.006 0.000 0.951 12 T N -2.858 111.692 114.554 -0.007 0.000 3.081 12 T HA 0.074 4.424 4.350 0.000 0.000 0.250 12 T C 0.833 175.529 174.700 -0.006 0.000 1.100 12 T CA 0.351 62.447 62.100 -0.007 0.000 1.038 12 T CB -0.352 68.512 68.868 -0.006 0.000 0.962 12 T HN 0.325 nan 8.240 nan 0.000 0.516 13 T N 3.058 117.609 114.554 -0.005 0.000 2.934 13 T HA 0.521 4.871 4.350 0.000 0.000 0.283 13 T C -2.699 171.998 174.700 -0.004 0.000 1.005 13 T CA -1.599 60.498 62.100 -0.004 0.000 1.041 13 T CB 1.092 69.958 68.868 -0.003 0.000 1.042 13 T HN 0.025 nan 8.240 nan 0.000 0.505 14 P HA 0.474 nan 4.420 nan 0.000 0.271 14 P C -1.539 175.759 177.300 -0.003 0.000 1.233 14 P CA -0.117 62.981 63.100 -0.003 0.000 0.764 14 P CB 0.445 32.144 31.700 -0.002 0.000 0.825 15 A N 3.007 125.825 122.820 -0.003 0.000 2.587 15 A HA 0.743 5.063 4.320 0.000 0.000 0.293 15 A C -0.069 177.513 177.584 -0.002 0.000 1.087 15 A CA -0.522 51.514 52.037 -0.002 0.000 0.692 15 A CB 1.292 20.290 19.000 -0.003 0.000 1.291 15 A HN 0.497 nan 8.150 nan 0.000 0.407 16 G N 0.406 109.207 108.800 0.000 0.000 2.432 16 G HA2 0.529 4.489 3.960 0.000 0.000 0.257 16 G HA3 0.529 4.489 3.960 0.000 0.000 0.257 16 G C -0.124 174.776 174.900 0.001 0.000 1.238 16 G CA -0.299 44.802 45.100 0.002 0.000 0.838 16 G HN 0.689 nan 8.290 nan 0.000 0.547 17 R N 0.791 121.291 120.500 0.000 0.000 2.930 17 R HA 0.464 4.804 4.340 0.000 0.000 0.257 17 R C -1.756 174.546 176.300 0.005 0.000 1.107 17 R CA -1.235 54.863 56.100 -0.002 0.000 0.999 17 R CB 1.289 31.583 30.300 -0.010 0.000 1.209 17 R HN 0.492 nan 8.270 nan 0.000 0.486 18 P HA 0.216 nan 4.420 nan 0.000 0.293 18 P C -0.331 176.985 177.300 0.027 0.000 1.298 18 P CA -0.399 62.712 63.100 0.020 0.000 0.757 18 P CB 0.416 32.132 31.700 0.027 0.000 1.262 19 M N 1.107 120.733 119.600 0.043 0.000 2.185 19 M HA 0.228 4.708 4.480 0.000 0.000 0.357 19 M C -1.775 174.572 176.300 0.079 0.000 1.260 19 M CA -1.424 53.908 55.300 0.053 0.000 1.124 19 M CB 0.056 32.690 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 -1.075 176.352 177.300 0.211 0.000 1.261 20 P CA -0.401 62.756 63.100 0.096 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 0.000 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 38.230 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 4.899 4.320 0.000 0.000 0.298 22 A C 0.483 178.112 177.584 0.076 0.000 1.185 22 A CA -0.537 51.550 52.037 0.083 0.000 0.830 22 A CB -0.288 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 -0.650 119.969 120.570 0.082 0.000 3.966 23 I HA 0.495 4.665 4.170 0.000 0.000 0.324 23 I C 0.173 176.334 176.117 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 1.959 122.496 120.500 0.062 0.000 2.690 24 R HA 0.495 4.836 4.340 0.000 0.000 0.269 24 R C -3.235 173.091 176.300 0.044 0.000 1.037 24 R CA -1.217 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 -0.350 176.963 177.300 0.021 0.000 1.253 25 P CA 0.014 63.129 63.100 0.025 0.000 0.766 25 P CB 0.508 32.222 31.700 0.023 0.000 0.845 26 M N 4.982 124.590 119.600 0.014 0.000 2.359 26 M HA 0.408 4.888 4.480 0.000 0.000 0.322 26 M C -2.187 174.108 176.300 -0.010 0.000 1.166 26 M CA -2.205 53.103 55.300 0.013 0.000 1.067 26 M CB 0.602 33.214 32.600 0.021 0.000 1.523 26 M HN 0.111 nan 8.290 nan 0.000 0.467 27 P HA 0.293 nan 4.420 nan 0.000 0.277 27 P C -0.489 176.794 177.300 -0.029 0.000 1.240 27 P CA 0.062 63.148 63.100 -0.023 0.000 0.798 27 P CB 1.571 33.276 31.700 0.009 0.000 0.979 28 E N 0.575 120.734 120.200 -0.069 0.000 2.645 28 E HA 0.080 4.431 4.350 0.000 0.000 0.198 28 E C -0.152 176.470 176.600 0.036 0.000 1.091 28 E CA 0.506 56.894 56.400 -0.020 0.000 1.096 28 E CB 0.228 29.898 29.700 -0.049 0.000 2.013 28 E HN 0.659 nan 8.360 nan 0.000 0.537 29 D N -1.889 118.550 120.400 0.067 0.000 2.801 29 D HA 0.465 5.105 4.640 0.000 0.000 0.277 29 D C -0.289 176.093 176.300 0.137 0.000 1.125 29 D CA -0.735 53.339 54.000 0.124 0.000 1.102 29 D CB 0.926 41.836 40.800 0.184 0.000 1.400 29 D HN -0.174 nan 8.370 nan 0.000 0.601 30 R N -0.448 120.146 120.500 0.155 0.000 2.661 30 R HA 0.186 4.526 4.340 0.000 0.000 0.429 30 R C 0.926 177.337 176.300 0.184 0.000 1.044 30 R CA -0.183 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 -0.923 119.701 120.500 0.206 0.000 2.189 31 R HA 0.041 4.381 4.340 0.000 0.000 0.223 31 R C -0.099 176.329 176.300 0.213 0.000 1.092 31 R CA 0.965 57.172 56.100 0.179 0.000 0.989 31 R CB 0.025 30.415 30.300 0.149 0.000 0.876 31 R HN -0.079 nan 8.270 nan 0.000 0.457 32 F N 1.362 121.366 119.950 0.090 0.000 2.404 32 F HA 0.529 5.056 4.527 0.000 0.000 0.354 32 F C 0.077 175.918 175.800 0.069 0.000 1.122 32 F CA -0.832 57.188 58.000 0.032 0.000 1.080 32 F CB 1.622 40.631 39.000 0.015 0.000 1.131 32 F HN 0.058 nan 8.300 nan 0.000 0.471 33 G N 5.180 113.802 108.800 -0.298 0.000 2.343 33 G HA2 0.410 4.370 3.960 0.000 0.000 0.319 33 G HA3 0.410 4.370 3.960 0.000 0.000 0.319 33 G C -1.948 172.805 174.900 -0.245 0.000 1.126 33 G CA -0.249 44.762 45.100 -0.150 0.000 0.889 33 G HN 0.554 nan 8.290 nan 0.000 0.457 34 Y N 0.594 120.887 120.300 -0.012 0.000 2.446 34 Y HA 0.595 5.145 4.550 0.000 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 3.831 126.782 122.820 0.219 0.000 2.287 35 A HA 0.678 4.998 4.320 0.000 0.000 0.317 35 A C -1.184 176.502 177.584 0.170 0.000 1.220 35 A CA -0.553 51.551 52.037 0.110 0.000 0.835 35 A CB 0.016 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 2.680 123.298 120.570 0.080 0.000 2.325 36 I HA 0.274 4.444 4.170 0.000 0.000 0.291 36 I C -0.300 175.818 176.117 0.002 0.000 1.019 36 I CA 0.099 61.420 61.300 0.036 0.000 1.302 36 I CB 1.805 39.767 38.000 -0.063 0.000 1.401 36 I HN 0.338 nan 8.210 nan 0.000 0.485 37 V N 6.100 126.004 119.914 -0.017 0.000 2.311 37 V HA 0.786 4.906 4.120 0.000 0.000 0.275 37 V C 0.379 176.400 176.094 -0.122 0.000 1.022 37 V CA -0.568 61.695 62.300 -0.063 0.000 0.830 37 V CB 0.536 32.299 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 3.844 3.960 0.000 0.000 0.684 38 G HA3 -0.116 3.844 3.960 0.000 0.000 0.684 38 G C -0.757 174.106 174.900 -0.061 0.000 1.180 38 G CA -0.983 44.083 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 -0.034 0.000 2.466 39 L HA 0.490 4.830 4.340 0.000 0.000 0.248 39 L C 1.397 178.263 176.870 -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 -0.016 108.787 108.800 0.006 0.000 2.857 40 G HA2 0.200 4.160 3.960 0.000 0.000 0.217 40 G HA3 0.200 4.160 3.960 0.000 0.000 0.217 40 G C 0.610 175.552 174.900 0.069 0.000 1.357 40 G CA -0.393 44.742 45.100 0.059 0.000 1.033 40 G HN 0.282 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 -0.172 4.149 4.320 0.000 0.000 0.210 41 K C 2.106 178.800 176.600 0.158 0.000 1.049 41 K CA 1.564 57.934 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 0.729 121.051 120.300 0.037 0.000 2.242 42 Y HA -0.085 4.465 4.550 0.000 0.000 0.291 42 Y C 1.950 177.785 175.900 -0.109 0.000 1.137 42 Y CA 0.937 59.029 58.100 -0.014 0.000 1.181 42 Y CB -0.541 37.943 38.460 0.040 0.000 0.989 42 Y HN 0.150 nan 8.280 nan 0.000 0.527 43 A N -0.450 122.284 122.820 -0.143 0.000 1.873 43 A HA -0.131 4.189 4.320 0.000 0.000 0.215 43 A C 2.029 179.468 177.584 -0.240 0.000 1.186 43 A CA 1.829 53.706 52.037 -0.267 0.000 0.616 43 A CB -0.959 17.932 19.000 -0.181 0.000 0.823 43 A HN 0.388 nan 8.150 nan 0.000 0.442 44 L N 0.212 121.357 121.223 -0.130 0.000 2.179 44 L HA -0.000 4.340 4.340 0.000 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 -1.307 117.336 118.700 -0.095 0.000 2.336 45 N HA -0.054 4.686 4.740 0.000 0.000 0.177 45 N C 1.452 176.808 175.510 -0.258 0.000 1.018 45 N CA 0.701 53.695 53.050 -0.094 0.000 0.878 45 N CB 0.387 38.871 38.487 -0.006 0.000 0.997 45 N HN 0.349 nan 8.380 nan 0.000 0.433 46 Q N 0.252 119.761 119.800 -0.485 0.000 2.499 46 Q HA 0.205 4.545 4.340 0.000 0.000 0.213 46 Q C 2.222 177.739 176.000 -0.806 0.000 0.929 46 Q CA 0.131 55.398 55.803 -0.894 0.000 0.904 46 Q CB -0.129 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 1.263 121.399 120.570 -0.723 0.000 2.090 47 I HA -0.206 3.965 4.170 0.000 0.000 0.236 47 I C 2.314 178.326 176.117 -0.176 0.000 1.064 47 I CA 1.022 62.056 61.300 -0.443 0.000 1.324 47 I CB -1.190 36.529 38.000 -0.469 0.000 1.044 47 I HN 0.139 nan 8.210 nan 0.000 0.399 48 L N 0.815 121.912 121.223 -0.210 0.000 2.042 48 L HA -0.135 4.206 4.340 0.000 0.000 0.210 48 L C -0.334 176.480 176.870 -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 1.453 178.788 177.300 0.059 0.000 1.168 49 P CA 1.061 64.230 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 3.779 3.960 0.000 0.000 0.214 50 G HA3 -0.181 3.779 3.960 0.000 0.000 0.214 50 G C 1.033 175.906 174.900 -0.045 0.000 1.136 50 G CA -0.026 45.044 45.100 -0.049 0.000 0.789 50 G HN 0.146 nan 8.290 nan 0.000 0.536 51 F N 1.642 121.584 119.950 -0.014 0.000 2.293 51 F HA 0.109 4.636 4.527 0.000 0.000 0.300 51 F C 2.815 178.645 175.800 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 39.108 39.000 -0.005 0.000 1.045 51 F HN 0.226 nan 8.300 nan 0.000 0.516 52 A N -0.268 122.692 122.820 0.232 0.000 1.969 52 A HA -0.045 4.275 4.320 0.000 0.000 0.218 52 A C 2.414 180.060 177.584 0.104 0.000 1.169 52 A CA 1.612 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 -1.635 107.213 108.800 0.080 0.000 2.985 53 G HA2 0.220 4.180 3.960 0.000 0.000 0.209 53 G HA3 0.220 4.180 3.960 0.000 0.000 0.209 53 G C 0.409 175.323 174.900 0.024 0.000 1.165 53 G CA 0.323 45.455 45.100 0.052 0.000 0.776 53 G HN 0.452 nan 8.290 nan 0.000 0.541 54 C N 0.223 119.538 119.300 0.025 0.000 2.604 54 C HA 0.279 4.739 4.460 0.000 0.000 0.396 54 C C 1.607 176.578 174.990 -0.031 0.000 1.282 54 C CA -0.249 58.766 59.018 -0.005 0.000 2.292 54 C CB 1.212 28.968 27.740 0.025 0.000 2.633 54 C HN 0.565 nan 8.230 nan 0.000 0.620 55 Q N -0.230 119.484 119.800 -0.143 0.000 2.378 55 Q HA 0.077 4.417 4.340 0.000 0.000 0.216 55 Q C 0.645 176.325 176.000 -0.533 0.000 0.892 55 Q CA 0.832 56.427 55.803 -0.346 0.000 0.931 55 Q CB 0.359 28.798 28.738 -0.499 0.000 1.086 55 Q HN 0.777 nan 8.270 nan 0.000 0.528 56 H N -1.483 117.640 119.070 0.089 0.000 3.680 56 H HA 0.320 4.876 4.556 0.000 0.000 0.260 56 H C -0.024 175.430 175.328 0.210 0.000 1.183 56 H CA -0.050 56.066 56.048 0.114 0.000 1.159 56 H CB 1.144 30.938 29.762 0.053 0.000 1.567 56 H HN -0.059 nan 8.280 nan 0.000 0.648 57 S N 1.722 117.627 115.700 0.342 0.000 2.593 57 S HA 0.656 5.126 4.470 0.000 0.000 0.297 57 S C 0.394 175.328 174.600 0.558 0.000 1.112 57 S CA -0.880 57.641 58.200 0.535 0.000 1.043 57 S CB 2.584 66.160 63.200 0.628 0.000 1.054 57 S HN 0.447 nan 8.310 nan 0.000 0.516 58 R N 0.431 121.278 120.500 0.577 0.000 2.774 58 R HA 0.582 4.922 4.340 0.000 0.000 0.272 58 R C -1.792 174.494 176.300 -0.024 0.000 1.000 58 R CA -0.844 55.420 56.100 0.272 0.000 0.906 58 R CB 0.759 31.154 30.300 0.158 0.000 1.227 58 R HN 0.585 nan 8.270 nan 0.000 0.468 59 I N 2.517 122.840 120.570 -0.412 0.000 2.312 59 I HA 0.113 4.284 4.170 0.000 0.000 0.291 59 I C 0.658 176.671 176.117 -0.173 0.000 1.031 59 I CA -0.084 60.901 61.300 -0.525 0.000 1.293 59 I CB 1.688 39.312 38.000 -0.627 0.000 1.403 59 I HN 0.849 nan 8.210 nan 0.000 0.484 60 E N 5.294 125.447 120.200 -0.078 0.000 2.206 60 E HA 0.310 4.660 4.350 0.000 0.000 0.195 60 E C 0.088 176.686 176.600 -0.004 0.000 0.935 60 E CA 0.411 56.794 56.400 -0.028 0.000 0.875 60 E CB 0.594 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 0.000 0.000 0.290 61 A C -1.651 175.956 177.584 0.038 0.000 1.136 61 A CA -0.766 51.306 52.037 0.058 0.000 0.710 61 A CB 1.065 20.135 19.000 0.117 0.000 1.303 61 A HN 0.106 nan 8.150 nan 0.000 0.413 62 L N 0.287 121.560 121.223 0.084 0.000 2.408 62 L HA 0.681 5.021 4.340 0.000 0.000 0.268 62 L C -1.220 175.711 176.870 0.101 0.000 0.986 62 L CA -1.020 53.847 54.840 0.046 0.000 0.820 62 L CB 2.183 44.246 42.059 0.006 0.000 1.303 62 L HN 0.419 nan 8.230 nan 0.000 0.411 63 V N 1.377 121.322 119.914 0.052 0.000 2.444 63 V HA 0.696 4.816 4.120 0.000 0.000 0.294 63 V C -0.299 175.725 176.094 -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 2.944 118.479 115.700 -0.274 0.000 2.570 64 S HA 0.669 5.139 4.470 0.000 0.000 0.270 64 S C 0.667 174.892 174.600 -0.625 0.000 1.149 64 S CA 0.221 58.193 58.200 -0.379 0.000 0.837 64 S CB 2.014 65.122 63.200 -0.154 0.000 1.124 64 S HN 0.956 nan 8.310 nan 0.000 0.465 65 G N 1.661 110.132 108.800 -0.548 0.000 3.088 65 G HA2 0.159 4.119 3.960 0.000 0.000 0.217 65 G HA3 0.159 4.119 3.960 0.000 0.000 0.217 65 G C 0.132 174.972 174.900 -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 5.172 4.740 0.000 0.000 0.261 66 N C 1.081 176.562 175.510 -0.047 0.000 0.998 66 N CA 0.027 53.054 53.050 -0.037 0.000 0.915 66 N CB 1.704 40.184 38.487 -0.011 0.000 1.187 66 N HN -0.058 nan 8.380 nan 0.000 0.507 67 A N 3.384 126.179 122.820 -0.042 0.000 1.930 67 A HA -0.101 4.219 4.320 0.000 0.000 0.217 67 A C 1.675 179.244 177.584 -0.026 0.000 1.175 67 A CA 1.407 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 -0.331 119.858 120.200 -0.017 0.000 2.107 68 E HA -0.095 4.255 4.350 0.000 0.000 0.191 68 E C 2.010 178.606 176.600 -0.006 0.000 0.982 68 E CA 1.345 57.739 56.400 -0.010 0.000 0.809 68 E CB -0.119 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 0.415 120.811 120.400 -0.006 0.000 2.062 69 K HA -0.029 4.292 4.320 0.000 0.000 0.205 69 K C 2.043 178.642 176.600 -0.001 0.000 1.051 69 K CA 1.148 57.435 56.287 -0.000 0.000 0.941 69 K CB -0.106 32.394 32.500 0.001 0.000 0.719 69 K HN 0.125 nan 8.250 nan 0.000 0.440 70 A N 1.005 123.816 122.820 -0.014 0.000 1.933 70 A HA -0.148 4.172 4.320 0.000 0.000 0.218 70 A C 2.262 179.844 177.584 -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 -0.082 120.314 120.400 -0.007 0.000 2.155 71 K HA 0.144 4.464 4.320 0.000 0.000 0.203 71 K C 1.808 178.410 176.600 0.004 0.000 1.052 71 K CA 1.363 57.647 56.287 -0.005 0.000 0.948 71 K CB -0.838 31.655 32.500 -0.012 0.000 0.728 71 K HN 0.558 nan 8.250 nan 0.000 0.448 72 I N 0.227 120.802 120.570 0.008 0.000 2.233 72 I HA -0.190 3.980 4.170 0.000 0.000 0.243 72 I C 2.301 178.438 176.117 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 38.099 38.000 0.012 0.000 1.067 72 I HN 0.113 nan 8.210 nan 0.000 0.413 73 V N 0.958 120.905 119.914 0.055 0.000 2.407 73 V HA -0.269 3.851 4.120 0.000 0.000 0.248 73 V C 2.632 178.822 176.094 0.160 0.000 1.055 73 V CA 1.898 64.272 62.300 0.123 0.000 1.049 73 V CB -0.923 30.949 31.823 0.081 0.000 0.662 73 V HN 0.483 nan 8.190 nan 0.000 0.455 74 A N -0.088 122.779 122.820 0.078 0.000 1.930 74 A HA -0.044 4.276 4.320 0.000 0.000 0.217 74 A C 2.389 180.005 177.584 0.054 0.000 1.175 74 A CA 1.858 53.933 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 -0.461 122.376 122.820 0.029 0.000 1.929 75 A HA -0.091 4.229 4.320 0.000 0.000 0.216 75 A C 1.914 179.482 177.584 -0.028 0.000 1.176 75 A CA 1.539 53.576 52.037 0.000 0.000 0.628 75 A CB -0.382 18.614 19.000 -0.008 0.000 0.816 75 A HN 0.602 nan 8.150 nan 0.000 0.444 76 E N -1.749 118.430 120.200 -0.035 0.000 2.107 76 E HA -0.123 4.227 4.350 0.000 0.000 0.191 76 E C 0.821 177.211 176.600 -0.351 0.000 0.982 76 E CA 1.070 57.362 56.400 -0.180 0.000 0.809 76 E CB -0.108 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 -0.924 119.357 120.300 -0.031 0.000 2.485 77 Y HA 0.252 4.802 4.550 0.000 0.000 0.260 77 Y C 1.233 177.109 175.900 -0.039 0.000 1.173 77 Y CA 0.285 58.361 58.100 -0.039 0.000 1.252 77 Y CB 1.306 39.730 38.460 -0.061 0.000 1.123 77 Y HN 0.067 nan 8.280 nan 0.000 0.524 78 G N 0.701 109.531 108.800 0.051 0.000 2.176 78 G HA2 -0.265 3.695 3.960 0.000 0.000 0.252 78 G HA3 -0.265 3.695 3.960 0.000 0.000 0.252 78 G C -0.157 174.761 174.900 0.030 0.000 1.024 78 G CA 0.276 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 0.462 120.399 119.914 0.038 0.000 2.607 79 V HA 0.388 4.508 4.120 0.000 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 5.478 125.882 120.400 0.007 0.000 2.425 80 D HA 0.123 4.763 4.640 0.000 0.000 0.247 80 D C -1.485 174.810 176.300 -0.008 0.000 1.147 80 D CA -1.529 52.470 54.000 -0.002 0.000 0.879 80 D CB 2.006 42.804 40.800 -0.003 0.000 1.179 80 D HN 0.249 nan 8.370 nan 0.000 0.456 81 P HA -0.084 nan 4.420 nan 0.000 0.223 81 P C 1.133 178.399 177.300 -0.057 0.000 1.151 81 P CA 0.954 64.035 63.100 -0.030 0.000 0.787 81 P CB 0.151 31.834 31.700 -0.028 0.000 0.788 82 R N 1.281 121.745 120.500 -0.061 0.000 2.189 82 R HA -0.011 4.329 4.340 0.000 0.000 0.218 82 R C 1.833 178.050 176.300 -0.138 0.000 1.074 82 R CA 1.108 57.151 56.100 -0.096 0.000 0.991 82 R CB -1.306 28.953 30.300 -0.068 0.000 0.883 82 R HN 0.249 nan 8.270 nan 0.000 0.457 83 K N 0.361 120.723 120.400 -0.063 0.000 2.469 83 K HA 0.290 4.610 4.320 0.000 0.000 0.201 83 K C -0.379 176.264 176.600 0.072 0.000 1.028 83 K CA -0.019 56.278 56.287 0.015 0.000 1.170 83 K CB 0.080 32.631 32.500 0.085 0.000 0.874 83 K HN 0.381 nan 8.250 nan 0.000 0.507 84 I N 1.415 121.954 120.570 -0.051 0.000 2.331 84 I HA 0.189 4.359 4.170 0.000 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 0.470 38.453 38.000 -0.029 0.000 1.386 84 I HN -0.065 nan 8.210 nan 0.000 0.476 85 Y N 4.117 124.403 120.300 -0.024 0.000 2.621 85 Y HA 0.409 4.959 4.550 0.000 0.000 0.334 85 Y C 0.186 176.045 175.900 -0.068 0.000 1.074 85 Y CA -0.977 57.119 58.100 -0.007 0.000 1.149 85 Y CB 1.268 39.767 38.460 0.064 0.000 1.302 85 Y HN 0.547 nan 8.280 nan 0.000 0.501 86 D N -1.389 119.083 120.400 0.120 0.000 2.553 86 D HA 0.111 4.751 4.640 0.000 0.000 0.249 86 D C -0.269 176.053 176.300 0.037 0.000 1.062 86 D CA -0.547 53.391 54.000 -0.103 0.000 1.085 86 D CB 0.940 41.683 40.800 -0.095 0.000 1.350 86 D HN 0.487 nan 8.370 nan 0.000 0.575 87 Y N 0.060 120.464 120.300 0.173 0.000 2.421 87 Y HA -0.128 4.422 4.550 0.000 0.000 0.292 87 Y C 2.845 178.911 175.900 0.278 0.000 1.136 87 Y CA 1.204 59.455 58.100 0.252 0.000 1.255 87 Y CB -0.639 37.942 38.460 0.200 0.000 0.991 87 Y HN 0.452 nan 8.280 nan 0.000 0.552 88 S N 0.391 116.274 115.700 0.305 0.000 2.388 88 S HA -0.107 4.363 4.470 0.000 0.000 0.223 88 S C 1.538 176.269 174.600 0.218 0.000 1.034 88 S CA 0.756 59.088 58.200 0.219 0.000 0.963 88 S CB -0.672 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 0.873 119.711 118.700 0.229 0.000 2.314 89 N HA 0.031 4.771 4.740 0.000 0.000 0.200 89 N C 0.985 176.702 175.510 0.345 0.000 1.135 89 N CA -0.240 52.948 53.050 0.230 0.000 0.835 89 N CB -0.856 37.722 38.487 0.151 0.000 0.989 89 N HN 0.412 nan 8.380 nan 0.000 0.478 90 F N 2.502 122.584 119.950 0.220 0.000 2.115 90 F HA -0.213 4.314 4.527 0.000 0.000 0.300 90 F C 0.680 176.507 175.800 0.044 0.000 1.092 90 F CA 1.837 59.935 58.000 0.163 0.000 1.245 90 F CB -0.339 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 0.163 120.477 120.400 -0.144 0.000 2.310 91 D HA -0.039 4.601 4.640 0.000 0.000 0.212 91 D C 2.045 178.240 176.300 -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 1.337 121.717 120.400 -0.032 0.000 2.555 92 K HA 0.112 4.432 4.320 0.000 0.000 0.193 92 K C 1.684 178.338 176.600 0.089 0.000 1.032 92 K CA 0.609 56.941 56.287 0.075 0.000 1.004 92 K CB -1.298 31.305 32.500 0.172 0.000 0.804 92 K HN 0.606 nan 8.250 nan 0.000 0.496 93 I N -4.088 116.355 120.570 -0.212 0.000 3.111 93 I HA 0.176 4.346 4.170 0.000 0.000 0.272 93 I C 2.310 178.303 176.117 -0.208 0.000 1.268 93 I CA 0.842 61.935 61.300 -0.346 0.000 1.467 93 I CB -0.077 37.515 38.000 -0.680 0.000 1.087 93 I HN 0.109 nan 8.210 nan 0.000 0.467 94 A N 1.963 124.675 122.820 -0.180 0.000 2.015 94 A HA -0.077 4.243 4.320 0.000 0.000 0.219 94 A C 2.536 180.075 177.584 -0.074 0.000 1.163 94 A CA 1.968 53.928 52.037 -0.129 0.000 0.646 94 A CB -0.666 18.264 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 4.303 4.320 0.000 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 32.125 32.500 0.007 0.000 0.743 95 K HN 0.472 nan 8.250 nan 0.000 0.458 96 D N 0.306 120.701 120.400 -0.009 0.000 2.316 96 D HA 0.149 4.789 4.640 0.000 0.000 0.245 96 D C -1.987 174.286 176.300 -0.045 0.000 1.171 96 D CA -2.171 51.825 54.000 -0.007 0.000 0.856 96 D CB 1.973 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 63.130 63.100 -0.053 0.000 0.833 97 P CB 0.628 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 0.197 4.517 4.320 0.000 0.000 0.194 98 K C 0.874 177.412 176.600 -0.104 0.000 1.033 98 K CA 0.171 56.421 56.287 -0.062 0.000 1.021 98 K CB 0.308 32.790 32.500 -0.031 0.000 0.808 98 K HN 0.310 nan 8.250 nan 0.000 0.505 99 I N 2.382 122.882 120.570 -0.118 0.000 2.301 99 I HA 0.014 4.184 4.170 0.000 0.000 0.292 99 I C 0.729 176.705 176.117 -0.236 0.000 1.046 99 I CA -0.083 61.120 61.300 -0.162 0.000 1.282 99 I CB 0.900 38.815 38.000 -0.142 0.000 1.409 99 I HN -0.020 nan 8.210 nan 0.000 0.484 100 D N 5.116 125.277 120.400 -0.399 0.000 2.262 100 D HA 0.156 4.796 4.640 0.000 0.000 0.212 100 D C 0.667 176.739 176.300 -0.380 0.000 0.964 100 D CA 0.653 54.353 54.000 -0.499 0.000 0.875 100 D CB 0.768 40.912 40.800 -1.093 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 4.915 4.320 0.000 0.000 0.293 101 A C -1.139 176.420 177.584 -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 1.115 121.089 119.914 0.101 0.000 2.540 102 V HA 0.427 4.547 4.120 0.000 0.000 0.302 102 V C -1.554 174.748 176.094 0.346 0.000 1.035 102 V CA -0.453 61.971 62.300 0.206 0.000 0.873 102 V CB 1.676 33.580 31.823 0.136 0.000 0.992 102 V HN 0.758 nan 8.190 nan 0.000 0.428 103 Y N 5.851 126.299 120.300 0.247 0.000 2.356 103 Y HA 0.585 5.135 4.550 0.000 0.000 0.334 103 Y C -0.220 175.706 175.900 0.044 0.000 0.958 103 Y CA -1.885 56.315 58.100 0.166 0.000 1.196 103 Y CB 1.273 39.819 38.460 0.144 0.000 1.137 103 Y HN 0.524 nan 8.280 nan 0.000 0.485 104 I N 7.780 128.506 120.570 0.260 0.000 2.301 104 I HA 0.218 4.388 4.170 0.000 0.000 0.292 104 I C 0.185 176.224 176.117 -0.130 0.000 1.046 104 I CA 0.174 61.461 61.300 -0.022 0.000 1.282 104 I CB 0.559 38.500 38.000 -0.099 0.000 1.409 104 I HN 0.473 nan 8.210 nan 0.000 0.484 105 I N 7.273 127.726 120.570 -0.195 0.000 3.158 105 I HA 0.292 4.462 4.170 0.000 0.000 0.344 105 I C -0.017 176.036 176.117 -0.106 0.000 1.459 105 I CA -0.054 61.150 61.300 -0.159 0.000 0.956 105 I CB -0.287 37.569 38.000 -0.239 0.000 1.793 105 I HN 0.433 nan 8.210 nan 0.000 0.522 106 L N 2.119 123.270 121.223 -0.121 0.000 2.440 106 L HA 0.590 4.930 4.340 0.000 0.000 0.262 106 L C -2.154 174.586 176.870 -0.217 0.000 1.072 106 L CA -1.865 52.853 54.840 -0.203 0.000 0.798 106 L CB 0.896 42.786 42.059 -0.283 0.000 1.307 106 L HN -0.044 nan 8.230 nan 0.000 0.475 107 P HA 0.138 nan 4.420 nan 0.000 0.275 107 P C -0.333 176.477 177.300 -0.817 0.000 1.228 107 P CA -0.287 62.045 63.100 -1.280 0.000 0.786 107 P CB 0.432 31.214 31.700 -1.530 0.000 0.927 108 N N 1.090 119.291 118.700 -0.832 0.000 2.139 108 N HA -0.219 4.521 4.740 0.000 0.000 0.199 108 N C 1.504 176.681 175.510 -0.556 0.000 1.003 108 N CA 2.235 54.782 53.050 -0.839 0.000 0.892 108 N CB -1.054 37.269 38.487 -0.273 0.000 1.039 108 N HN 0.515 nan 8.380 nan 0.000 0.461 109 S N -0.725 114.787 115.700 -0.312 0.000 2.489 109 S HA 0.067 4.537 4.470 0.000 0.000 0.228 109 S C 1.457 175.991 174.600 -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 0.067 nan 8.310 nan 0.000 0.522 110 L N 1.136 122.275 121.223 -0.140 0.000 2.640 110 L HA 0.393 4.733 4.340 0.000 0.000 0.230 110 L C 1.800 178.757 176.870 0.145 0.000 1.123 110 L CA 0.367 55.200 54.840 -0.012 0.000 0.900 110 L CB -1.113 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 -0.960 118.093 119.070 -0.027 0.000 2.326 111 H HA -0.086 4.470 4.556 0.000 0.000 0.301 111 H C 2.094 177.460 175.328 0.064 0.000 1.081 111 H CA 0.954 57.008 56.048 0.009 0.000 1.334 111 H CB 0.491 30.255 29.762 0.004 0.000 1.385 111 H HN 0.399 nan 8.280 nan 0.000 0.504 112 A N 1.166 124.099 122.820 0.190 0.000 1.902 112 A HA -0.235 4.085 4.320 0.000 0.000 0.217 112 A C 2.214 179.855 177.584 0.096 0.000 1.181 112 A CA 1.842 53.958 52.037 0.131 0.000 0.623 112 A CB -0.505 18.549 19.000 0.090 0.000 0.818 112 A HN 0.567 nan 8.150 nan 0.000 0.443 113 E N -1.192 119.041 120.200 0.055 0.000 2.051 113 E HA -0.200 4.150 4.350 0.000 0.000 0.192 113 E C 1.614 178.116 176.600 -0.164 0.000 0.991 113 E CA 1.435 57.792 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 0.396 120.298 119.950 -0.080 0.000 2.456 114 F HA 0.099 4.626 4.527 0.000 0.000 0.298 114 F C 2.259 178.043 175.800 -0.027 0.000 1.104 114 F CA 0.736 58.645 58.000 -0.151 0.000 1.435 114 F CB -0.103 38.674 39.000 -0.371 0.000 1.078 114 F HN 0.145 nan 8.300 nan 0.000 0.546 115 A N 0.294 123.187 122.820 0.121 0.000 1.872 115 A HA -0.081 4.239 4.320 0.000 0.000 0.214 115 A C 2.182 179.756 177.584 -0.017 0.000 1.187 115 A CA 1.240 53.282 52.037 0.008 0.000 0.614 115 A CB -0.916 18.144 19.000 0.099 0.000 0.826 115 A HN 0.321 nan 8.150 nan 0.000 0.442 116 I N -0.844 119.810 120.570 0.141 0.000 2.286 116 I HA -0.250 3.920 4.170 0.000 0.000 0.248 116 I C 2.763 178.966 176.117 0.143 0.000 1.115 116 I CA 1.250 62.673 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 4.266 4.340 0.000 0.000 0.230 117 R C 2.350 178.722 176.300 0.121 0.000 1.111 117 R CA 1.303 57.483 56.100 0.132 0.000 0.976 117 R CB -0.286 30.134 30.300 0.202 0.000 0.870 117 R HN 0.352 nan 8.270 nan 0.000 0.445 118 A N 0.060 122.957 122.820 0.128 0.000 1.968 118 A HA -0.082 4.238 4.320 0.000 0.000 0.217 118 A C 1.634 179.127 177.584 -0.151 0.000 1.169 118 A CA 0.874 52.881 52.037 -0.050 0.000 0.638 118 A CB -0.321 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 0.499 120.472 119.950 0.039 0.000 2.259 119 F HA -0.003 4.524 4.527 0.000 0.000 0.298 119 F C 2.183 177.965 175.800 -0.029 0.000 1.088 119 F CA 1.184 59.183 58.000 -0.002 0.000 1.358 119 F CB -0.163 38.847 39.000 0.018 0.000 1.040 119 F HN 0.150 nan 8.300 nan 0.000 0.505 120 K N -0.399 120.080 120.400 0.131 0.000 2.296 120 K HA 0.089 4.409 4.320 0.000 0.000 0.200 120 K C 1.859 178.453 176.600 -0.010 0.000 1.048 120 K CA 0.880 57.199 56.287 0.052 0.000 0.966 120 K CB -0.194 32.328 32.500 0.037 0.000 0.754 120 K HN 0.156 nan 8.250 nan 0.000 0.466 121 A N 0.708 123.493 122.820 -0.057 0.000 2.251 121 A HA 0.214 4.534 4.320 0.000 0.000 0.209 121 A C 1.121 178.642 177.584 -0.105 0.000 1.187 121 A CA 0.612 52.577 52.037 -0.121 0.000 0.823 121 A CB -0.202 18.654 19.000 -0.240 0.000 0.846 121 A HN 0.347 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 3.756 3.960 0.000 0.000 0.264 122 G HA3 -0.204 3.756 3.960 0.000 0.000 0.264 122 G C -0.143 174.677 174.900 -0.135 0.000 1.060 122 G CA 0.448 45.507 45.100 -0.069 0.000 0.833 122 G HN 0.400 nan 8.290 nan 0.000 0.498 123 K N -0.403 119.918 120.400 -0.132 0.000 2.295 123 K HA 0.591 4.911 4.320 0.000 0.000 0.239 123 K C 0.056 176.552 176.600 -0.173 0.000 0.991 123 K CA -0.954 55.218 56.287 -0.193 0.000 0.845 123 K CB 1.065 33.463 32.500 -0.169 0.000 1.197 123 K HN 0.420 nan 8.250 nan 0.000 0.441 124 H N -0.771 118.314 119.070 0.026 0.000 2.505 124 H HA 0.367 4.923 4.556 0.000 0.000 0.351 124 H C -0.386 174.946 175.328 0.007 0.000 1.151 124 H CA -0.459 55.667 56.048 0.131 0.000 1.339 124 H CB 1.140 31.008 29.762 0.176 0.000 1.483 124 H HN 0.010 nan 8.280 nan 0.000 0.558 125 V N 3.292 123.301 119.914 0.159 0.000 2.487 125 V HA 0.187 4.307 4.120 0.000 0.000 0.298 125 V C -0.428 175.745 176.094 0.132 0.000 1.028 125 V CA -0.759 61.546 62.300 0.008 0.000 0.860 125 V CB 1.478 33.088 31.823 -0.354 0.000 0.991 125 V HN 0.665 nan 8.190 nan 0.000 0.427 126 M N 5.895 125.570 119.600 0.124 0.000 2.149 126 M HA 0.628 5.108 4.480 0.000 0.000 0.342 126 M C -0.883 175.460 176.300 0.072 0.000 1.068 126 M CA 0.210 55.521 55.300 0.019 0.000 0.991 126 M CB 1.001 33.464 32.600 -0.227 0.000 1.596 126 M HN 0.774 nan 8.290 nan 0.000 0.439 127 C N 4.643 123.976 119.300 0.055 0.000 2.507 127 C HA 0.650 5.111 4.460 0.000 0.000 0.319 127 C C -0.060 174.938 174.990 0.013 0.000 1.208 127 C CA -0.551 58.480 59.018 0.022 0.000 1.619 127 C CB 1.478 29.207 27.740 -0.017 0.000 2.230 127 C HN 0.893 nan 8.230 nan 0.000 0.492 128 E N 2.073 122.236 120.200 -0.061 0.000 2.371 128 E HA 0.269 4.619 4.350 0.000 0.000 0.257 128 E C -0.325 176.275 176.600 -0.001 0.000 1.134 128 E CA -0.010 56.407 56.400 0.028 0.000 0.919 128 E CB 0.938 30.694 29.700 0.093 0.000 1.025 128 E HN 0.738 nan 8.360 nan 0.000 0.438 129 K N 1.350 121.714 120.400 -0.059 0.000 2.185 129 K HA 0.428 4.748 4.320 0.000 0.000 0.271 129 K C -2.328 174.320 176.600 0.081 0.000 1.013 129 K CA -1.428 54.778 56.287 -0.134 0.000 0.943 129 K CB 0.136 32.391 32.500 -0.409 0.000 0.998 129 K HN 0.083 nan 8.250 nan 0.000 0.468 130 P HA 0.040 nan 4.420 nan 0.000 0.286 130 P C 0.389 177.778 177.300 0.149 0.000 1.261 130 P CA -0.682 62.446 63.100 0.046 0.000 0.821 130 P CB 1.221 32.946 31.700 0.042 0.000 1.013 131 M N 1.376 121.049 119.600 0.121 0.000 2.147 131 M HA -0.239 4.241 4.480 0.000 0.000 0.253 131 M C 0.520 176.960 176.300 0.234 0.000 1.075 131 M CA 2.494 57.899 55.300 0.175 0.000 1.085 131 M CB -0.224 32.453 32.600 0.128 0.000 1.305 131 M HN 0.591 nan 8.290 nan 0.000 0.409 132 A N -2.276 120.619 122.820 0.126 0.000 2.493 132 A HA 0.435 4.756 4.320 0.000 0.000 0.300 132 A C 0.367 177.961 177.584 0.018 0.000 1.152 132 A CA -0.003 52.073 52.037 0.066 0.000 0.643 132 A CB 0.159 19.203 19.000 0.075 0.000 1.316 132 A HN 0.352 nan 8.150 nan 0.000 0.469 133 T N -1.895 112.658 114.554 -0.001 0.000 3.069 133 T HA 0.451 4.801 4.350 0.000 0.000 0.252 133 T C 0.570 175.282 174.700 0.020 0.000 1.053 133 T CA 0.889 62.995 62.100 0.010 0.000 0.964 133 T CB -0.624 68.242 68.868 -0.004 0.000 1.005 133 T HN 1.939 nan 8.240 nan 0.000 0.532 134 S N -0.553 115.157 115.700 0.015 0.000 2.588 134 S HA 0.542 5.012 4.470 0.000 0.000 0.275 134 S C 0.695 175.295 174.600 0.000 0.000 1.130 134 S CA -0.570 57.635 58.200 0.008 0.000 0.855 134 S CB 1.717 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 0.009 4.129 4.120 0.000 0.000 0.249 135 V C 2.920 178.993 176.094 -0.035 0.000 1.055 135 V CA 2.168 64.441 62.300 -0.046 0.000 1.065 135 V CB -1.468 30.298 31.823 -0.095 0.000 0.681 135 V HN 0.988 nan 8.190 nan 0.000 0.462 136 A N -0.240 122.564 122.820 -0.026 0.000 1.969 136 A HA -0.202 4.118 4.320 0.000 0.000 0.218 136 A C 1.971 179.556 177.584 0.001 0.000 1.169 136 A CA 1.792 53.818 52.037 -0.017 0.000 0.635 136 A CB -0.470 18.520 19.000 -0.016 0.000 0.810 136 A HN 0.492 nan 8.150 nan 0.000 0.445 137 D N -0.832 119.575 120.400 0.011 0.000 2.183 137 D HA -0.068 4.572 4.640 0.000 0.000 0.203 137 D C 1.892 178.222 176.300 0.049 0.000 0.969 137 D CA 0.855 54.873 54.000 0.030 0.000 0.842 137 D CB -0.381 40.438 40.800 0.032 0.000 0.957 137 D HN 0.422 nan 8.370 nan 0.000 0.484 138 C N 0.194 119.518 119.300 0.041 0.000 2.446 138 C HA -0.076 4.384 4.460 0.000 0.000 0.277 138 C C 2.620 177.638 174.990 0.048 0.000 1.275 138 C CA 0.402 59.454 59.018 0.055 0.000 1.727 138 C CB -0.570 27.192 27.740 0.036 0.000 2.010 138 C HN 0.297 nan 8.230 nan 0.000 0.486 139 Q N 0.913 120.726 119.800 0.021 0.000 2.119 139 Q HA -0.071 4.269 4.340 0.000 0.000 0.201 139 Q C 2.317 178.327 176.000 0.017 0.000 0.972 139 Q CA 1.581 57.390 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 -0.933 119.583 120.500 0.026 0.000 2.096 140 R HA -0.051 4.289 4.340 0.000 0.000 0.235 140 R C 2.318 178.651 176.300 0.055 0.000 1.127 140 R CA 1.640 57.759 56.100 0.032 0.000 0.968 140 R CB -0.203 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 4.344 4.480 0.000 0.000 0.264 141 M C 2.122 178.475 176.300 0.088 0.000 1.063 141 M CA 1.512 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 3.904 4.170 0.000 0.000 0.245 142 I C 1.686 177.752 176.117 -0.086 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 1.063 121.429 120.400 -0.056 0.000 2.144 143 D HA -0.115 4.525 4.640 0.000 0.000 0.200 143 D C 2.211 178.447 176.300 -0.106 0.000 0.978 143 D CA 1.424 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 0.603 123.357 122.820 -0.110 0.000 1.969 144 A HA 0.065 4.385 4.320 0.000 0.000 0.218 144 A C 2.223 179.530 177.584 -0.462 0.000 1.169 144 A CA 1.771 53.732 52.037 -0.128 0.000 0.635 144 A CB -0.409 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 4.279 4.320 0.000 0.000 0.215 145 A C 2.095 179.350 177.584 -0.549 0.000 1.176 145 A CA 1.594 52.826 52.037 -1.341 0.000 0.632 145 A CB -0.312 18.073 19.000 -1.024 0.000 0.819 145 A HN 0.474 nan 8.150 nan 0.000 0.445 146 K N -0.325 119.887 120.400 -0.313 0.000 2.057 146 K HA -0.015 4.305 4.320 0.000 0.000 0.206 146 K C 2.221 178.746 176.600 -0.126 0.000 1.050 146 K CA 1.052 57.242 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 -0.035 4.285 4.320 0.000 0.000 0.218 147 A C 2.153 179.693 177.584 -0.073 0.000 1.169 147 A CA 1.688 53.675 52.037 -0.083 0.000 0.635 147 A CB -0.374 18.587 19.000 -0.065 0.000 0.810 147 A HN 0.331 nan 8.150 nan 0.000 0.445 148 A N -1.532 121.222 122.820 -0.109 0.000 2.132 148 A HA 0.150 4.470 4.320 0.000 0.000 0.213 148 A C 1.004 178.559 177.584 -0.049 0.000 1.154 148 A CA 0.720 52.726 52.037 -0.053 0.000 0.753 148 A CB -0.510 18.497 19.000 0.012 0.000 0.826 148 A HN 0.646 nan 8.150 nan 0.000 0.469 149 N N -0.923 117.732 118.700 -0.074 0.000 2.783 149 N HA -0.124 4.616 4.740 0.000 0.000 0.247 149 N C -1.042 174.470 175.510 0.005 0.000 1.089 149 N CA 0.589 53.619 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 0.881 121.275 120.400 -0.010 0.000 2.350 150 K HA 0.443 4.763 4.320 0.000 0.000 0.241 150 K C -0.077 176.659 176.600 0.227 0.000 0.994 150 K CA -0.526 55.845 56.287 0.140 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 0.820 121.522 120.400 0.504 0.000 2.174 151 K HA 0.409 4.729 4.320 0.000 0.000 0.275 151 K C -0.589 176.267 176.600 0.427 0.000 1.015 151 K CA -0.358 56.135 56.287 0.344 0.000 0.933 151 K CB 0.796 33.430 32.500 0.222 0.000 1.025 151 K HN 0.311 nan 8.250 nan 0.000 0.463 152 L N 4.861 126.272 121.223 0.313 0.000 2.376 152 L HA 0.482 4.822 4.340 0.000 0.000 0.275 152 L C -1.415 175.597 176.870 0.236 0.000 0.987 152 L CA -0.592 54.463 54.840 0.359 0.000 0.828 152 L CB 1.392 43.656 42.059 0.341 0.000 1.249 152 L HN 0.748 nan 8.230 nan 0.000 0.409 153 M N 5.091 124.814 119.600 0.204 0.000 2.395 153 M HA 0.518 4.998 4.480 0.000 0.000 0.307 153 M C -1.366 175.019 176.300 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 3.025 123.701 120.570 0.177 0.000 2.428 154 I HA 0.297 4.467 4.170 0.000 0.000 0.296 154 I C 1.157 177.291 176.117 0.029 0.000 0.985 154 I CA -0.466 60.882 61.300 0.080 0.000 1.260 154 I CB 1.090 39.149 38.000 0.099 0.000 1.389 154 I HN 0.937 nan 8.210 nan 0.000 0.484 155 G N 5.963 114.724 108.800 -0.065 0.000 3.180 155 G HA2 -0.035 3.925 3.960 0.000 0.000 0.252 155 G HA3 -0.035 3.925 3.960 0.000 0.000 0.252 155 G C -0.233 174.637 174.900 -0.050 0.000 0.871 155 G CA -0.072 45.032 45.100 0.007 0.000 1.979 155 G HN 0.445 nan 8.290 nan 0.000 0.624 156 Y N 0.838 121.165 120.300 0.044 0.000 2.636 156 Y HA 0.144 4.695 4.550 0.000 0.000 0.341 156 Y C 2.072 177.939 175.900 -0.056 0.000 1.169 156 Y CA -0.959 57.044 58.100 -0.161 0.000 1.498 156 Y CB 0.393 38.453 38.460 -0.667 0.000 1.362 156 Y HN 0.543 nan 8.280 nan 0.000 0.494 157 R N -1.046 119.577 120.500 0.205 0.000 2.159 157 R HA -0.148 4.192 4.340 0.000 0.000 0.237 157 R C 1.269 177.630 176.300 0.101 0.000 1.131 157 R CA 1.739 57.947 56.100 0.180 0.000 0.982 157 R CB -1.077 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 0.699 120.065 119.300 0.110 0.000 2.472 158 C HA 0.053 4.514 4.460 0.000 0.000 0.278 158 C C 1.702 176.651 174.990 -0.068 0.000 1.447 158 C CA 0.256 59.331 59.018 0.094 0.000 1.773 158 C CB -1.444 26.495 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 4.566 4.556 0.000 0.000 0.265 159 H C 0.738 175.454 175.328 -1.019 0.000 0.969 159 H CA 0.795 56.384 56.048 -0.765 0.000 1.155 159 H CB 0.238 29.460 29.762 -0.899 0.000 1.394 159 H HN 0.566 nan 8.280 nan 0.000 0.570 160 Y N -0.371 119.910 120.300 -0.031 0.000 2.588 160 Y HA 0.139 4.689 4.550 0.000 0.000 0.247 160 Y C -0.072 175.783 175.900 -0.075 0.000 1.157 160 Y CA -0.801 57.253 58.100 -0.077 0.000 1.215 160 Y CB 0.426 38.829 38.460 -0.095 0.000 1.245 160 Y HN 0.043 nan 8.280 nan 0.000 0.534 161 D N 0.989 121.370 120.400 -0.031 0.000 2.225 161 D HA 0.220 4.860 4.640 0.000 0.000 0.248 161 D C -1.956 174.329 176.300 -0.023 0.000 1.096 161 D CA -2.209 51.775 54.000 -0.028 0.000 0.863 161 D CB 1.830 42.612 40.800 -0.030 0.000 1.156 161 D HN -0.142 nan 8.370 nan 0.000 0.450 162 P HA -0.148 nan 4.420 nan 0.000 0.216 162 P C 1.343 178.646 177.300 0.005 0.000 1.150 162 P CA 1.049 64.151 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 -0.050 4.431 4.480 0.000 0.000 0.265 163 M C 1.728 178.047 176.300 0.031 0.000 1.066 163 M CA 1.346 56.658 55.300 0.019 0.000 1.127 163 M CB -1.722 30.890 32.600 0.019 0.000 1.379 163 M HN 0.002 nan 8.290 nan 0.000 0.420 164 N N -0.243 118.476 118.700 0.031 0.000 2.270 164 N HA -0.099 4.641 4.740 0.000 0.000 0.181 164 N C 1.641 177.151 175.510 -0.001 0.000 1.016 164 N CA 0.794 53.881 53.050 0.063 0.000 0.870 164 N CB 0.107 38.629 38.487 0.058 0.000 0.979 164 N HN 0.158 nan 8.380 nan 0.000 0.431 165 R N 1.133 121.605 120.500 -0.048 0.000 2.115 165 R HA 0.126 4.466 4.340 0.000 0.000 0.226 165 R C 1.989 178.274 176.300 -0.024 0.000 1.100 165 R CA 0.485 56.543 56.100 -0.069 0.000 0.980 165 R CB -1.027 29.230 30.300 -0.072 0.000 0.875 165 R HN 0.186 nan 8.270 nan 0.000 0.445 166 A N 0.746 123.564 122.820 -0.002 0.000 1.898 166 A HA -0.023 4.297 4.320 0.000 0.000 0.216 166 A C 2.291 179.885 177.584 0.018 0.000 1.181 166 A CA 1.706 53.748 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 -0.619 122.223 122.820 0.036 0.000 1.898 167 A HA 0.016 4.336 4.320 0.000 0.000 0.216 167 A C 2.220 179.832 177.584 0.048 0.000 1.181 167 A CA 1.729 53.798 52.037 0.054 0.000 0.620 167 A CB -0.874 18.186 19.000 0.101 0.000 0.819 167 A HN 0.362 nan 8.150 nan 0.000 0.442 168 V N 0.211 120.154 119.914 0.048 0.000 2.358 168 V HA -0.259 3.861 4.120 0.000 0.000 0.246 168 V C 2.553 178.651 176.094 0.008 0.000 1.047 168 V CA 2.441 64.762 62.300 0.035 0.000 1.035 168 V CB -0.622 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 0.832 121.233 120.400 0.001 0.000 2.026 169 K HA -0.210 4.110 4.320 0.000 0.000 0.208 169 K C 2.060 178.658 176.600 -0.003 0.000 1.048 169 K CA 2.173 58.458 56.287 -0.004 0.000 0.929 169 K CB -0.375 32.123 32.500 -0.004 0.000 0.713 169 K HN 0.526 nan 8.250 nan 0.000 0.439 170 L N -1.040 120.183 121.223 0.000 0.000 2.217 170 L HA 0.079 4.419 4.340 0.000 0.000 0.211 170 L C 1.980 178.845 176.870 -0.009 0.000 1.107 170 L CA 1.335 56.173 54.840 -0.003 0.000 0.783 170 L CB -0.343 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 -0.480 120.085 120.570 -0.009 0.000 2.286 171 I HA -0.145 4.025 4.170 0.000 0.000 0.245 171 I C 2.581 178.682 176.117 -0.027 0.000 1.104 171 I CA 0.721 62.007 61.300 -0.023 0.000 1.397 171 I CB -0.144 37.838 38.000 -0.029 0.000 1.072 171 I HN 0.223 nan 8.210 nan 0.000 0.417 172 R N 0.980 121.468 120.500 -0.020 0.000 2.148 172 R HA -0.093 4.248 4.340 0.000 0.000 0.227 172 R C 1.557 177.849 176.300 -0.014 0.000 1.103 172 R CA 0.973 57.063 56.100 -0.017 0.000 0.983 172 R CB -0.371 29.923 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 4.379 4.350 0.000 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 -0.005 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 0.900 119.589 118.700 -0.018 0.000 2.747 174 N HA -0.224 4.516 4.740 0.000 0.000 0.249 174 N C 0.408 175.906 175.510 -0.019 0.000 1.107 174 N CA 0.574 53.611 53.050 -0.021 0.000 0.707 174 N CB -0.829 37.646 38.487 -0.019 0.000 1.054 174 N HN 0.287 nan 8.380 nan 0.000 0.555 175 Q N -0.630 119.159 119.800 -0.018 0.000 2.378 175 Q HA 0.057 4.397 4.340 0.000 0.000 0.205 175 Q C 1.443 177.433 176.000 -0.017 0.000 0.954 175 Q CA 0.824 56.617 55.803 -0.017 0.000 0.901 175 Q CB 0.250 28.980 28.738 -0.014 0.000 0.981 175 Q HN 0.607 nan 8.270 nan 0.000 0.483 176 L N -1.340 119.871 121.223 -0.021 0.000 2.556 176 L HA 0.252 4.593 4.340 0.000 0.000 0.226 176 L C 1.093 177.949 176.870 -0.023 0.000 1.089 176 L CA 0.331 55.159 54.840 -0.021 0.000 0.864 176 L CB 0.116 42.159 42.059 -0.027 0.000 1.067 176 L HN 0.270 nan 8.230 nan 0.000 0.477 177 G N 1.379 110.164 108.800 -0.025 0.000 2.484 177 G HA2 -0.295 3.665 3.960 0.000 0.000 0.225 177 G HA3 -0.295 3.665 3.960 0.000 0.000 0.225 177 G C -0.316 174.565 174.900 -0.032 0.000 1.250 177 G CA -0.179 44.906 45.100 -0.025 0.000 0.926 177 G HN 0.188 nan 8.290 nan 0.000 0.581 178 K N 0.814 121.196 120.400 -0.030 0.000 2.349 178 K HA 0.519 4.839 4.320 0.000 0.000 0.289 178 K C 0.604 177.177 176.600 -0.044 0.000 1.064 178 K CA -0.509 55.757 56.287 -0.036 0.000 0.947 178 K CB -0.044 32.439 32.500 -0.028 0.000 1.007 178 K HN 0.488 nan 8.250 nan 0.000 0.478 179 L N 3.996 125.182 121.223 -0.062 0.000 2.410 179 L HA 0.239 4.579 4.340 0.000 0.000 0.273 179 L C 1.219 178.045 176.870 -0.073 0.000 1.152 179 L CA 0.002 54.794 54.840 -0.079 0.000 0.855 179 L CB 1.062 43.049 42.059 -0.120 0.000 1.129 179 L HN 1.032 nan 8.230 nan 0.000 0.463 180 G N 2.656 111.419 108.800 -0.062 0.000 2.663 180 G HA2 0.259 4.219 3.960 0.000 0.000 0.200 180 G HA3 0.259 4.219 3.960 0.000 0.000 0.200 180 G C -0.227 174.652 174.900 -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 1.666 121.239 119.600 -0.046 0.000 2.271 181 M HA 0.669 5.149 4.480 0.000 0.000 0.285 181 M C -1.840 174.418 176.300 -0.069 0.000 1.059 181 M CA -0.717 54.567 55.300 -0.027 0.000 0.940 181 M CB 2.391 34.998 32.600 0.013 0.000 1.636 181 M HN -0.172 nan 8.290 nan 0.000 0.460 182 V N 3.423 123.280 119.914 -0.095 0.000 2.604 182 V HA 0.810 4.930 4.120 0.000 0.000 0.305 182 V C -0.579 175.371 176.094 -0.241 0.000 1.043 182 V CA -0.533 61.665 62.300 -0.169 0.000 0.888 182 V CB 2.260 33.943 31.823 -0.234 0.000 0.995 182 V HN 0.870 nan 8.190 nan 0.000 0.429 183 T N 2.754 117.140 114.554 -0.279 0.000 2.879 183 T HA 0.639 4.990 4.350 0.000 0.000 0.290 183 T C -0.190 174.348 174.700 -0.271 0.000 0.993 183 T CA -0.570 61.257 62.100 -0.455 0.000 0.975 183 T CB 1.617 70.210 68.868 -0.457 0.000 0.981 183 T HN 0.922 nan 8.240 nan 0.000 0.439 184 T N 0.031 114.405 114.554 -0.300 0.000 2.907 184 T HA 0.794 5.144 4.350 0.000 0.000 0.292 184 T C -1.618 173.045 174.700 -0.061 0.000 1.043 184 T CA -0.829 61.241 62.100 -0.050 0.000 1.003 184 T CB 2.145 70.931 68.868 -0.137 0.000 1.084 184 T HN 0.354 nan 8.240 nan 0.000 0.483 185 D N 1.485 121.949 120.400 0.107 0.000 2.891 185 D HA 0.365 5.005 4.640 0.000 0.000 0.224 185 D C -1.386 174.973 176.300 0.099 0.000 1.321 185 D CA -0.447 53.577 54.000 0.040 0.000 0.929 185 D CB 1.920 42.716 40.800 -0.007 0.000 1.551 185 D HN 0.674 nan 8.370 nan 0.000 0.574 186 N N 0.588 119.361 118.700 0.120 0.000 2.461 186 N HA 0.544 5.284 4.740 0.000 0.000 0.284 186 N C -1.353 174.205 175.510 0.079 0.000 1.049 186 N CA -0.490 52.625 53.050 0.108 0.000 0.889 186 N CB 1.775 40.389 38.487 0.211 0.000 1.365 186 N HN 0.176 nan 8.380 nan 0.000 0.499 187 S N 0.859 116.583 115.700 0.041 0.000 2.579 187 S HA 0.718 5.188 4.470 0.000 0.000 0.272 187 S C -1.740 172.894 174.600 0.057 0.000 1.141 187 S CA -0.901 57.334 58.200 0.058 0.000 0.843 187 S CB 2.702 65.935 63.200 0.054 0.000 1.122 187 S HN 0.323 nan 8.310 nan 0.000 0.468 188 D N 0.252 120.718 120.400 0.110 0.000 2.745 188 D HA 0.277 4.917 4.640 0.000 0.000 0.221 188 D C -1.253 175.139 176.300 0.153 0.000 1.237 188 D CA -0.384 53.676 54.000 0.100 0.000 0.781 188 D CB 2.273 43.115 40.800 0.071 0.000 1.575 188 D HN 0.413 nan 8.370 nan 0.000 0.482 189 V N 2.923 122.897 119.914 0.101 0.000 2.446 189 V HA 0.081 4.201 4.120 0.000 0.000 0.276 189 V C 0.808 176.929 176.094 0.044 0.000 1.030 189 V CA -0.072 62.286 62.300 0.098 0.000 1.033 189 V CB 0.598 32.460 31.823 0.065 0.000 0.993 189 V HN 0.518 nan 8.190 nan 0.000 0.477 190 M N 5.730 125.345 119.600 0.025 0.000 2.251 190 M HA 0.241 4.721 4.480 0.000 0.000 0.346 190 M C -0.437 175.780 176.300 -0.139 0.000 1.499 190 M CA -0.083 55.122 55.300 -0.158 0.000 1.128 190 M CB 0.114 32.520 32.600 -0.322 0.000 1.809 190 M HN 0.664 nan 8.290 nan 0.000 0.464 191 D N 3.559 123.874 120.400 -0.142 0.000 2.414 191 D HA 0.181 4.821 4.640 0.000 0.000 0.232 191 D C 0.665 176.880 176.300 -0.142 0.000 1.070 191 D CA -0.269 53.663 54.000 -0.113 0.000 0.839 191 D CB 1.088 41.849 40.800 -0.066 0.000 1.079 191 D HN 0.708 nan 8.370 nan 0.000 0.521 192 Q N 3.010 122.721 119.800 -0.148 0.000 2.436 192 Q HA -0.096 4.244 4.340 0.000 0.000 0.209 192 Q C 0.049 175.993 176.000 -0.095 0.000 0.965 192 Q CA 0.677 56.393 55.803 -0.144 0.000 0.910 192 Q CB 0.010 28.655 28.738 -0.154 0.000 0.980 192 Q HN 0.370 nan 8.270 nan 0.000 0.491 193 N N 1.297 119.954 118.700 -0.072 0.000 2.416 193 N HA -0.038 4.703 4.740 0.000 0.000 0.177 193 N C -0.088 175.401 175.510 -0.035 0.000 1.036 193 N CA 0.490 53.513 53.050 -0.046 0.000 0.901 193 N CB -0.027 38.439 38.487 -0.035 0.000 0.976 193 N HN 0.300 nan 8.380 nan 0.000 0.444 194 D N 1.110 121.482 120.400 -0.047 0.000 2.348 194 D HA 0.100 4.740 4.640 0.000 0.000 0.253 194 D C -1.659 174.620 176.300 -0.036 0.000 1.161 194 D CA -1.921 52.059 54.000 -0.033 0.000 0.876 194 D CB 1.841 42.613 40.800 -0.047 0.000 1.160 194 D HN -0.015 nan 8.370 nan 0.000 0.459 195 P HA -0.014 nan 4.420 nan 0.000 0.221 195 P C 0.766 178.110 177.300 0.074 0.000 1.150 195 P CA 0.814 63.937 63.100 0.039 0.000 0.800 195 P CB 0.210 31.946 31.700 0.061 0.000 0.787 196 A N -0.143 122.706 122.820 0.049 0.000 2.014 196 A HA -0.147 4.173 4.320 0.000 0.000 0.218 196 A C 2.049 179.452 177.584 -0.302 0.000 1.163 196 A CA 1.167 53.243 52.037 0.066 0.000 0.652 196 A CB -0.792 18.263 19.000 0.091 0.000 0.808 196 A HN 0.121 nan 8.150 nan 0.000 0.449 197 Q N -0.595 119.037 119.800 -0.280 0.000 2.408 197 Q HA -0.011 4.329 4.340 0.000 0.000 0.205 197 Q C 1.669 177.432 176.000 -0.394 0.000 0.919 197 Q CA 0.566 56.117 55.803 -0.421 0.000 0.932 197 Q CB -0.111 28.447 28.738 -0.301 0.000 1.058 197 Q HN 0.795 nan 8.270 nan 0.000 0.517 198 Q N 0.215 119.879 119.800 -0.228 0.000 2.124 198 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 198 Q C 1.871 177.853 176.000 -0.030 0.000 0.977 198 Q CA 1.487 57.230 55.803 -0.101 0.000 0.850 198 Q CB -0.094 28.640 28.738 -0.007 0.000 0.901 198 Q HN 0.622 nan 8.270 nan 0.000 0.429 199 W N -0.239 121.042 121.300 -0.032 0.000 2.658 199 W HA 0.094 4.754 4.660 0.000 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 1.024 121.218 120.500 -0.510 0.000 2.189 200 R HA 0.032 4.372 4.340 0.000 0.000 0.218 200 R C 2.226 178.437 176.300 -0.149 0.000 1.074 200 R CA 0.968 56.797 56.100 -0.451 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 0.185 121.324 121.223 -0.140 0.000 2.446 201 L HA 0.066 4.406 4.340 0.000 0.000 0.219 201 L C 0.562 177.428 176.870 -0.007 0.000 1.116 201 L CA 0.282 55.073 54.840 -0.081 0.000 0.844 201 L CB -0.047 41.926 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 0.000 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 1.447 31.795 30.300 0.080 0.000 1.067 202 R HN -0.088 nan 8.270 nan 0.000 0.457 203 R N 2.950 123.476 120.500 0.044 0.000 2.105 203 R HA -0.175 4.166 4.340 0.000 0.000 0.239 203 R C 2.213 178.532 176.300 0.032 0.000 1.135 203 R CA 2.386 58.503 56.100 0.029 0.000 0.967 203 R CB -0.702 29.594 30.300 -0.006 0.000 0.861 203 R HN 0.877 nan 8.270 nan 0.000 0.442 204 E N 0.150 120.367 120.200 0.029 0.000 2.204 204 E HA 0.055 4.405 4.350 0.000 0.000 0.194 204 E C 2.104 178.719 176.600 0.024 0.000 0.989 204 E CA 1.516 57.927 56.400 0.019 0.000 0.824 204 E CB -0.315 29.391 29.700 0.010 0.000 0.756 204 E HN 0.640 nan 8.360 nan 0.000 0.477 205 L N -1.478 119.785 121.223 0.066 0.000 2.362 205 L HA 0.326 4.666 4.340 0.000 0.000 0.204 205 L C 2.932 179.889 176.870 0.145 0.000 1.060 205 L CA 0.880 55.764 54.840 0.074 0.000 0.827 205 L CB 0.234 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 -0.524 122.450 122.820 0.256 0.000 1.935 206 A HA 0.218 4.539 4.320 0.000 0.000 0.214 206 A C 1.844 179.527 177.584 0.164 0.000 1.178 206 A CA 1.190 53.416 52.037 0.314 0.000 0.640 206 A CB -0.544 18.616 19.000 0.266 0.000 0.825 206 A HN 0.497 nan 8.150 nan 0.000 0.447 207 G N -2.826 106.033 108.800 0.098 0.000 2.176 207 G HA2 0.297 4.257 3.960 0.000 0.000 0.253 207 G HA3 0.297 4.257 3.960 0.000 0.000 0.253 207 G C 0.952 175.896 174.900 0.072 0.000 0.979 207 G CA 0.565 45.703 45.100 0.063 0.000 0.641 207 G HN 2.230 nan 8.290 nan 0.000 0.530 208 G N -2.299 106.547 108.800 0.077 0.000 2.336 208 G HA2 0.635 4.595 3.960 0.000 0.000 0.300 208 G HA3 0.635 4.595 3.960 0.000 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 0.062 0.000 0.885 208 G HN 1.490 nan 8.290 nan 0.000 0.599 209 G N -0.506 108.383 108.800 0.149 0.000 3.229 209 G HA2 0.490 4.450 3.960 0.000 0.000 0.165 209 G HA3 0.490 4.450 3.960 0.000 0.000 0.165 209 G C 1.999 176.895 174.900 -0.007 0.000 1.753 209 G CA 1.612 46.823 45.100 0.186 0.000 1.054 209 G HN 1.901 nan 8.290 nan 0.000 0.544 210 S N -0.436 114.983 115.700 -0.468 0.000 2.419 210 S HA -0.153 4.317 4.470 0.000 0.000 0.235 210 S C 2.327 176.780 174.600 -0.244 0.000 1.019 210 S CA 1.677 59.428 58.200 -0.748 0.000 0.982 210 S CB -0.331 62.281 63.200 -0.981 0.000 0.789 210 S HN 0.378 nan 8.310 nan 0.000 0.490 211 L N 0.481 121.626 121.223 -0.129 0.000 2.109 211 L HA 0.186 4.526 4.340 0.000 0.000 0.207 211 L C 2.428 179.197 176.870 -0.167 0.000 1.086 211 L CA 1.653 56.368 54.840 -0.207 0.000 0.760 211 L CB -0.726 41.106 42.059 -0.379 0.000 0.910 211 L HN 0.231 nan 8.230 nan 0.000 0.437 212 M N -0.848 118.730 119.600 -0.036 0.000 2.200 212 M HA -0.141 4.339 4.480 0.000 0.000 0.265 212 M C 1.889 178.211 176.300 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 4.644 4.640 0.000 0.000 0.214 213 D C 1.724 178.112 176.300 0.147 0.000 0.967 213 D CA 0.945 55.015 54.000 0.116 0.000 0.871 213 D CB 0.361 41.277 40.800 0.193 0.000 1.020 213 D HN 0.433 nan 8.370 nan 0.000 0.474 214 I N -4.031 116.620 120.570 0.136 0.000 4.456 214 I HA 0.483 4.653 4.170 0.000 0.000 0.329 214 I C 1.940 178.239 176.117 0.304 0.000 1.313 214 I CA -0.045 61.432 61.300 0.295 0.000 1.205 214 I CB 0.360 38.499 38.000 0.230 0.000 1.179 214 I HN -0.018 nan 8.210 nan 0.000 0.419 215 G N 2.037 110.919 108.800 0.136 0.000 2.484 215 G HA2 -0.096 3.864 3.960 0.000 0.000 0.218 215 G HA3 -0.096 3.864 3.960 0.000 0.000 0.218 215 G C 1.562 176.493 174.900 0.052 0.000 1.130 215 G CA 0.497 45.696 45.100 0.166 0.000 0.784 215 G HN 0.458 nan 8.290 nan 0.000 0.543 216 I N -0.687 119.858 120.570 -0.041 0.000 2.454 216 I HA -0.157 4.013 4.170 0.000 0.000 0.254 216 I C 2.112 178.217 176.117 -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 0.570 120.984 120.300 0.190 0.000 2.200 217 Y HA -0.080 4.470 4.550 0.000 0.000 0.290 217 Y C 2.576 178.664 175.900 0.312 0.000 1.137 217 Y CA 1.571 59.843 58.100 0.287 0.000 1.163 217 Y CB -0.953 37.687 38.460 0.300 0.000 0.988 217 Y HN 0.160 nan 8.280 nan 0.000 0.518 218 G N -0.692 108.383 108.800 0.458 0.000 2.421 218 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 218 G HA3 -0.184 3.776 3.960 0.000 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 4.448 4.340 0.000 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 0.054 0.000 0.747 219 L CB -0.645 41.325 42.059 -0.148 0.000 0.903 219 L HN 0.236 nan 8.230 nan 0.000 0.435 220 N N -0.349 118.322 118.700 -0.049 0.000 2.188 220 N HA -0.143 4.597 4.740 0.000 0.000 0.184 220 N C 1.789 177.120 175.510 -0.299 0.000 1.018 220 N CA 1.238 54.255 53.050 -0.056 0.000 0.858 220 N CB -0.134 38.364 38.487 0.020 0.000 0.989 220 N HN 0.526 nan 8.380 nan 0.000 0.426 221 G N -0.105 108.388 108.800 -0.513 0.000 2.418 221 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 221 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 221 G C 1.515 175.798 174.900 -1.028 0.000 1.158 221 G CA 1.283 45.659 45.100 -1.206 0.000 0.771 221 G HN 0.317 nan 8.290 nan 0.000 0.545 222 T N 0.600 114.778 114.554 -0.626 0.000 2.746 222 T HA -0.077 4.273 4.350 0.000 0.000 0.267 222 T C 2.537 177.004 174.700 -0.387 0.000 1.039 222 T CA 1.202 63.038 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 0.402 120.755 120.500 -0.244 0.000 2.075 223 R HA -0.087 4.253 4.340 0.000 0.000 0.232 223 R C 2.480 178.574 176.300 -0.344 0.000 1.126 223 R CA 1.732 57.738 56.100 -0.157 0.000 0.963 223 R CB -0.488 29.860 30.300 0.080 0.000 0.858 223 R HN 0.666 nan 8.270 nan 0.000 0.435 224 Y N -0.643 119.559 120.300 -0.163 0.000 2.457 224 Y HA 0.101 4.651 4.550 0.000 0.000 0.292 224 Y C 1.666 177.432 175.900 -0.223 0.000 1.125 224 Y CA 0.407 58.412 58.100 -0.159 0.000 1.254 224 Y CB -0.573 37.899 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 4.308 4.340 0.000 0.000 0.206 225 L C 2.306 179.038 176.870 -0.229 0.000 1.087 225 L CA 0.764 55.530 54.840 -0.124 0.000 0.767 225 L CB -0.264 41.677 42.059 -0.196 0.000 0.917 225 L HN 0.269 nan 8.230 nan 0.000 0.441 226 L N -0.710 120.286 121.223 -0.379 0.000 2.270 226 L HA 0.079 4.419 4.340 0.000 0.000 0.210 226 L C 1.381 178.006 176.870 -0.408 0.000 1.104 226 L CA 0.758 55.339 54.840 -0.433 0.000 0.804 226 L CB -0.485 41.157 42.059 -0.695 0.000 0.937 226 L HN 0.499 nan 8.230 nan 0.000 0.450 227 G N 1.225 109.673 108.800 -0.587 0.000 2.182 227 G HA2 -0.243 3.717 3.960 0.000 0.000 0.248 227 G HA3 -0.243 3.717 3.960 0.000 0.000 0.248 227 G C -0.033 174.474 174.900 -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 0.000 0.000 0.279 228 E C -1.195 175.523 176.600 0.197 0.000 1.053 228 E CA -1.310 55.053 56.400 -0.061 0.000 0.840 228 E CB 1.067 30.788 29.700 0.036 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 4.763 4.350 0.000 0.000 0.270 229 E C -2.345 174.222 176.600 -0.055 0.000 0.956 229 E CA -2.207 54.327 56.400 0.223 0.000 0.825 229 E CB 1.544 31.357 29.700 0.187 0.000 1.167 229 E HN 0.334 nan 8.360 nan 0.000 0.400 230 P HA 0.249 nan 4.420 nan 0.000 0.282 230 P C 0.641 177.608 177.300 -0.555 0.000 1.249 230 P CA -0.173 62.380 63.100 -0.912 0.000 0.806 230 P CB 0.852 32.024 31.700 -0.879 0.000 0.984 231 I N -1.887 118.405 120.570 -0.463 0.000 4.070 231 I HA 0.410 4.580 4.170 0.000 0.000 0.328 231 I C 0.330 176.266 176.117 -0.303 0.000 1.298 231 I CA 0.270 61.363 61.300 -0.344 0.000 1.173 231 I CB 0.437 38.310 38.000 -0.212 0.000 1.051 231 I HN 0.228 nan 8.210 nan 0.000 0.409 232 E N 0.772 120.791 120.200 -0.301 0.000 2.343 232 E HA 0.666 5.016 4.350 0.000 0.000 0.278 232 E C -1.800 174.687 176.600 -0.189 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 3.077 122.922 119.914 -0.116 0.000 2.971 233 V HA 0.625 4.745 4.120 0.000 0.000 0.309 233 V C -0.995 175.101 176.094 0.004 0.000 1.130 233 V CA -0.548 61.718 62.300 -0.056 0.000 0.964 233 V CB 2.285 34.064 31.823 -0.074 0.000 1.029 233 V HN 0.636 nan 8.190 nan 0.000 0.427 234 R N 1.970 122.502 120.500 0.054 0.000 2.698 234 R HA 0.902 5.243 4.340 0.000 0.000 0.275 234 R C -1.180 175.203 176.300 0.138 0.000 1.001 234 R CA -0.361 55.785 56.100 0.076 0.000 0.896 234 R CB 2.340 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 4.979 4.320 0.000 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 -0.179 120.196 120.300 0.125 0.000 2.534 236 Y HA 0.724 5.274 4.550 0.000 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 4.546 118.684 114.554 -0.693 0.000 2.903 237 T HA 0.587 4.937 4.350 0.000 0.000 0.299 237 T C -2.465 171.885 174.700 -0.583 0.000 1.093 237 T CA -0.348 61.514 62.100 -0.397 0.000 1.002 237 T CB 1.064 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 1.632 121.750 120.300 -0.303 0.000 2.513 238 Y HA 0.647 5.197 4.550 0.000 0.000 0.340 238 Y C -1.276 174.544 175.900 -0.134 0.000 1.055 238 Y CA -0.430 57.568 58.100 -0.170 0.000 1.020 238 Y CB 2.139 40.626 38.460 0.045 0.000 1.301 238 Y HN 0.752 nan 8.280 nan 0.000 0.453 239 S N 3.624 118.886 115.700 -0.729 0.000 2.540 239 S HA 0.216 4.686 4.470 0.000 0.000 0.275 239 S C -1.875 172.338 174.600 -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 2.730 123.057 120.400 -0.122 0.000 2.383 240 D HA 0.238 4.878 4.640 0.000 0.000 0.252 240 D C -1.075 175.246 176.300 0.035 0.000 1.166 240 D CA -1.664 52.367 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 0.096 177.415 177.300 0.031 0.000 1.148 241 P CA 0.732 63.831 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 -0.602 118.130 118.700 0.054 0.000 2.299 242 N HA -0.003 4.737 4.740 0.000 0.000 0.187 242 N C 0.401 175.934 175.510 0.039 0.000 1.099 242 N CA 0.217 53.292 53.050 0.042 0.000 0.867 242 N CB 0.123 38.638 38.487 0.046 0.000 0.974 242 N HN 0.189 nan 8.380 nan 0.000 0.477 243 D N 1.907 122.350 120.400 0.072 0.000 2.317 243 D HA -0.022 4.618 4.640 0.000 0.000 0.252 243 D C 1.122 177.392 176.300 -0.051 0.000 1.174 243 D CA -0.032 53.994 54.000 0.043 0.000 0.866 243 D CB 1.440 42.355 40.800 0.192 0.000 1.127 243 D HN 0.316 nan 8.370 nan 0.000 0.467 244 E N 3.375 123.506 120.200 -0.114 0.000 2.347 244 E HA -0.157 4.193 4.350 0.000 0.000 0.196 244 E C 1.132 177.584 176.600 -0.246 0.000 1.008 244 E CA 0.601 56.918 56.400 -0.139 0.000 0.852 244 E CB 0.168 29.804 29.700 -0.107 0.000 0.783 244 E HN 0.339 nan 8.360 nan 0.000 0.505 245 R N -0.295 119.916 120.500 -0.483 0.000 2.119 245 R HA 0.037 4.377 4.340 0.000 0.000 0.222 245 R C 0.432 176.292 176.300 -0.733 0.000 1.088 245 R CA 0.928 56.584 56.100 -0.740 0.000 0.984 245 R CB 0.037 29.602 30.300 -1.224 0.000 0.884 245 R HN 0.193 nan 8.270 nan 0.000 0.447 246 F N -0.335 119.605 119.950 -0.017 0.000 2.819 246 F HA 0.182 4.709 4.527 0.000 0.000 0.294 246 F C 1.259 177.039 175.800 -0.033 0.000 1.166 246 F CA -0.611 57.383 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 -0.234 119.705 119.914 0.041 0.000 2.379 247 V HA -0.184 3.936 4.120 0.000 0.000 0.245 247 V C 1.896 178.001 176.094 0.017 0.000 1.044 247 V CA 1.947 64.256 62.300 0.016 0.000 1.036 247 V CB -0.239 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 -0.306 119.907 120.200 0.022 0.000 2.340 248 E HA 0.139 4.489 4.350 0.000 0.000 0.198 248 E C 0.453 177.066 176.600 0.022 0.000 0.961 248 E CA 0.454 56.861 56.400 0.011 0.000 0.905 248 E CB 1.112 30.815 29.700 0.005 0.000 0.884 248 E HN 0.570 nan 8.360 nan 0.000 0.491 249 V N -0.002 119.965 119.914 0.088 0.000 3.046 249 V HA 0.361 4.481 4.120 0.000 0.000 0.316 249 V C -0.281 175.917 176.094 0.174 0.000 1.104 249 V CA -1.204 61.162 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 1.490 121.737 120.200 0.077 0.000 2.354 250 E HA 0.142 4.492 4.350 0.000 0.000 0.269 250 E C -0.271 176.276 176.600 -0.088 0.000 1.036 250 E CA 0.127 56.517 56.400 -0.018 0.000 0.876 250 E CB 1.787 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 3.420 123.559 120.400 -0.435 0.000 2.232 251 D HA -0.002 4.638 4.640 0.000 0.000 0.220 251 D C -0.134 175.961 176.300 -0.342 0.000 0.982 251 D CA 0.853 54.400 54.000 -0.755 0.000 0.892 251 D CB 0.424 40.275 40.800 -1.582 0.000 1.040 251 D HN 0.373 nan 8.370 nan 0.000 0.463 252 R N -0.394 119.972 120.500 -0.223 0.000 2.670 252 R HA 0.683 5.023 4.340 0.000 0.000 0.289 252 R C -1.064 175.243 176.300 0.011 0.000 0.965 252 R CA -0.630 55.433 56.100 -0.062 0.000 0.899 252 R CB 2.516 32.821 30.300 0.008 0.000 1.173 252 R HN 0.213 nan 8.270 nan 0.000 0.456 253 I N 2.916 123.543 120.570 0.094 0.000 2.692 253 I HA 0.479 4.649 4.170 0.000 0.000 0.293 253 I C -1.579 174.710 176.117 0.287 0.000 1.200 253 I CA -0.640 60.768 61.300 0.179 0.000 1.036 253 I CB 1.595 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 6.790 127.523 120.570 0.272 0.000 2.465 254 I HA 0.469 4.639 4.170 0.000 0.000 0.291 254 I C -1.477 174.799 176.117 0.265 0.000 1.014 254 I CA -0.445 60.947 61.300 0.153 0.000 1.093 254 I CB 1.544 39.602 38.000 0.096 0.000 1.267 254 I HN 0.658 nan 8.210 nan 0.000 0.431 255 W N 5.175 126.501 121.300 0.043 0.000 2.936 255 W HA 0.726 5.386 4.660 0.000 0.000 0.338 255 W C -1.726 174.814 176.519 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 3.730 123.618 119.800 0.148 0.000 2.353 256 Q HA 0.703 5.043 4.340 0.000 0.000 0.268 256 Q C -0.634 175.426 176.000 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 1.368 121.015 119.600 0.079 0.000 2.591 257 M HA 0.595 5.075 4.480 0.000 0.000 0.306 257 M C -0.878 175.381 176.300 -0.068 0.000 1.190 257 M CA -0.773 54.500 55.300 -0.044 0.000 0.889 257 M CB 3.026 35.554 32.600 -0.121 0.000 1.728 257 M HN 0.533 nan 8.290 nan 0.000 0.458 258 R N 1.052 121.413 120.500 -0.231 0.000 2.599 258 R HA 0.744 5.084 4.340 0.000 0.000 0.295 258 R C -2.010 174.081 176.300 -0.348 0.000 0.963 258 R CA -0.305 55.718 56.100 -0.128 0.000 0.883 258 R CB 1.486 31.739 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 4.910 4.527 0.000 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 1.674 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 0.544 121.099 120.500 0.092 0.000 2.159 260 R HA -0.159 4.181 4.340 0.000 0.000 0.237 260 R C 1.858 178.185 176.300 0.044 0.000 1.131 260 R CA 2.073 58.196 56.100 0.040 0.000 0.982 260 R CB -0.285 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 0.087 4.557 4.470 0.000 0.000 0.233 261 S C 1.555 176.171 174.600 0.028 0.000 1.006 261 S CA 0.761 58.981 58.200 0.033 0.000 0.957 261 S CB 0.133 63.340 63.200 0.011 0.000 0.773 261 S HN 0.672 nan 8.310 nan 0.000 0.507 262 G N 0.437 109.269 108.800 0.053 0.000 2.255 262 G HA2 0.040 4.000 3.960 0.000 0.000 0.196 262 G HA3 0.040 4.000 3.960 0.000 0.000 0.196 262 G C 0.240 175.171 174.900 0.051 0.000 0.998 262 G CA -0.126 44.996 45.100 0.038 0.000 0.656 262 G HN 1.197 nan 8.290 nan 0.000 0.490 263 A N 0.606 123.464 122.820 0.063 0.000 2.445 263 A HA 0.697 5.017 4.320 0.000 0.000 0.242 263 A C 0.390 178.076 177.584 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 -0.104 0.000 1.013 263 A HN 0.896 nan 8.150 nan 0.000 0.493 264 L N 1.181 122.468 121.223 0.107 0.000 2.323 264 L HA 0.726 5.066 4.340 0.000 0.000 0.265 264 L C 0.233 177.179 176.870 0.126 0.000 1.012 264 L CA -0.592 54.339 54.840 0.152 0.000 0.820 264 L CB 2.381 44.487 42.059 0.079 0.000 1.334 264 L HN 0.893 nan 8.230 nan 0.000 0.427 265 S N -0.834 114.963 115.700 0.162 0.000 2.546 265 S HA 0.685 5.155 4.470 0.000 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 1.802 65.071 63.200 0.114 0.000 1.094 265 S HN 0.804 nan 8.310 nan 0.000 0.474 266 H N -0.842 118.134 119.070 -0.157 0.000 2.782 266 H HA 0.854 5.410 4.556 0.000 0.000 0.347 266 H C -0.218 174.858 175.328 -0.420 0.000 1.038 266 H CA -0.825 55.068 56.048 -0.258 0.000 1.255 266 H CB 1.359 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 4.718 3.960 0.000 0.000 0.292 267 G HA3 0.758 4.718 3.960 0.000 0.000 0.292 267 G C -1.664 172.418 174.900 -1.364 0.000 1.375 267 G CA -0.687 43.751 45.100 -1.103 0.000 0.890 267 G HN 1.008 nan 8.290 nan 0.000 0.476 268 A N -0.244 122.036 122.820 -0.899 0.000 2.606 268 A HA 0.926 5.246 4.320 0.000 0.000 0.293 268 A C -0.302 177.285 177.584 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 20.507 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 0.000 0.000 0.286 269 S C -0.538 174.085 174.600 0.037 0.000 1.098 269 S CA -0.275 58.029 58.200 0.173 0.000 0.930 269 S CB 1.676 64.999 63.200 0.204 0.000 1.070 269 S HN 1.957 nan 8.310 nan 0.000 0.480 270 S N 0.678 116.373 115.700 -0.008 0.000 2.536 270 S HA 0.592 5.063 4.470 0.000 0.000 0.271 270 S C -1.334 173.300 174.600 0.057 0.000 1.134 270 S CA -0.504 57.687 58.200 -0.015 0.000 0.897 270 S CB 1.036 64.256 63.200 0.034 0.000 1.094 270 S HN 0.705 nan 8.310 nan 0.000 0.473 271 Y N 2.325 122.642 120.300 0.030 0.000 2.449 271 Y HA 0.262 4.812 4.550 0.000 0.000 0.254 271 Y C 2.107 178.115 175.900 0.179 0.000 1.140 271 Y CA 0.367 58.542 58.100 0.126 0.000 1.272 271 Y CB 0.433 39.047 38.460 0.256 0.000 1.114 271 Y HN 0.753 nan 8.280 nan 0.000 0.525 272 S N -1.919 113.943 115.700 0.269 0.000 2.578 272 S HA 0.209 4.679 4.470 0.000 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 -0.321 63.016 63.200 0.227 0.000 0.870 272 S HN 0.168 nan 8.310 nan 0.000 0.494 273 T N -0.047 114.576 114.554 0.115 0.000 2.916 273 T HA 0.631 4.981 4.350 0.000 0.000 0.292 273 T C 0.027 174.768 174.700 0.068 0.000 1.055 273 T CA -0.620 61.526 62.100 0.077 0.000 1.009 273 T CB 1.228 70.129 68.868 0.056 0.000 1.118 273 T HN 0.188 nan 8.240 nan 0.000 0.497 274 T N 0.653 115.235 114.554 0.047 0.000 2.680 274 T HA 0.231 4.581 4.350 0.000 0.000 0.314 274 T C 0.416 175.128 174.700 0.020 0.000 1.045 274 T CA -0.714 61.406 62.100 0.033 0.000 1.025 274 T CB -0.567 68.313 68.868 0.021 0.000 1.000 274 T HN 0.790 nan 8.240 nan 0.000 0.535 275 T N 2.597 117.154 114.554 0.005 0.000 2.609 275 T HA 0.180 4.530 4.350 0.000 0.000 0.257 275 T C 0.050 174.731 174.700 -0.031 0.000 1.032 275 T CA 0.241 62.328 62.100 -0.020 0.000 1.244 275 T CB -0.891 67.958 68.868 -0.032 0.000 1.003 275 T HN 0.692 nan 8.240 nan 0.000 0.507 276 T N 2.686 117.217 114.554 -0.038 0.000 2.921 276 T HA 0.529 4.879 4.350 0.000 0.000 0.297 276 T C -0.242 174.411 174.700 -0.079 0.000 1.013 276 T CA -0.752 61.320 62.100 -0.046 0.000 0.990 276 T CB 1.777 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 2.848 118.471 115.700 -0.129 0.000 2.413 277 S HA 0.443 4.913 4.470 0.000 0.000 0.170 277 S C -0.837 173.593 174.600 -0.282 0.000 1.294 277 S CA -0.716 57.344 58.200 -0.233 0.000 1.201 277 S CB 0.093 63.118 63.200 -0.292 0.000 1.328 277 S HN 0.674 nan 8.310 nan 0.000 0.418 278 R N 3.282 123.667 120.500 -0.193 0.000 2.502 278 R HA 0.646 4.986 4.340 0.000 0.000 0.300 278 R C -1.848 174.501 176.300 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 1.104 121.024 119.950 -0.049 0.000 2.532 279 F HA 0.537 5.064 4.527 0.000 0.000 0.321 279 F C 0.089 175.848 175.800 -0.067 0.000 1.089 279 F CA -1.117 56.843 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 2.012 117.777 115.700 0.107 0.000 2.614 280 S HA 0.792 5.263 4.470 0.000 0.000 0.288 280 S C -1.833 172.747 174.600 -0.033 0.000 1.137 280 S CA -0.435 57.779 58.200 0.024 0.000 0.992 280 S CB 1.211 64.407 63.200 -0.006 0.000 1.026 280 S HN 0.324 nan 8.310 nan 0.000 0.486 281 V N 5.434 125.331 119.914 -0.027 0.000 2.444 281 V HA 0.502 4.622 4.120 0.000 0.000 0.294 281 V C -0.489 175.578 176.094 -0.045 0.000 1.022 281 V CA -0.655 61.607 62.300 -0.062 0.000 0.850 281 V CB 1.586 33.367 31.823 -0.071 0.000 0.992 281 V HN 0.896 nan 8.190 nan 0.000 0.426 282 Q N 2.618 122.388 119.800 -0.050 0.000 2.307 282 Q HA 0.692 5.032 4.340 0.000 0.000 0.262 282 Q C 0.260 176.235 176.000 -0.040 0.000 0.961 282 Q CA -0.321 55.461 55.803 -0.034 0.000 0.882 282 Q CB 2.440 31.166 28.738 -0.022 0.000 1.264 282 Q HN 0.920 nan 8.270 nan 0.000 0.446 283 G N 0.805 109.586 108.800 -0.032 0.000 3.013 283 G HA2 0.272 4.232 3.960 0.000 0.000 0.278 283 G HA3 0.272 4.232 3.960 0.000 0.000 0.278 283 G C -0.180 174.707 174.900 -0.022 0.000 1.353 283 G CA -0.649 44.431 45.100 -0.033 0.000 1.043 283 G HN 0.704 nan 8.290 nan 0.000 0.523 284 D N -1.826 118.562 120.400 -0.021 0.000 2.348 284 D HA 0.111 4.751 4.640 0.000 0.000 0.211 284 D C 1.787 178.081 176.300 -0.011 0.000 0.998 284 D CA 1.286 55.278 54.000 -0.015 0.000 0.873 284 D CB 0.041 40.832 40.800 -0.014 0.000 0.925 284 D HN 0.517 nan 8.370 nan 0.000 0.524 285 K N 0.341 120.733 120.400 -0.012 0.000 2.244 285 K HA 0.702 5.022 4.320 0.000 0.000 0.200 285 K C 1.187 177.785 176.600 -0.005 0.000 1.052 285 K CA 0.952 57.234 56.287 -0.009 0.000 0.980 285 K CB 0.232 32.725 32.500 -0.012 0.000 0.838 285 K HN 0.464 nan 8.250 nan 0.000 0.481 286 A N -1.133 121.683 122.820 -0.007 0.000 2.588 286 A HA 0.685 5.005 4.320 0.000 0.000 0.290 286 A C -1.636 175.946 177.584 -0.005 0.000 1.136 286 A CA -0.214 51.822 52.037 -0.001 0.000 0.681 286 A CB 1.392 20.391 19.000 -0.001 0.000 1.282 286 A HN 0.365 nan 8.150 nan 0.000 0.421 287 V N 0.632 120.547 119.914 0.001 0.000 2.588 287 V HA 0.594 4.714 4.120 0.000 0.000 0.304 287 V C -0.988 175.108 176.094 0.004 0.000 1.042 287 V CA -0.458 61.841 62.300 -0.001 0.000 0.877 287 V CB 1.433 33.257 31.823 0.002 0.000 0.996 287 V HN 0.923 nan 8.190 nan 0.000 0.425 288 L N 5.756 126.981 121.223 0.002 0.000 2.307 288 L HA 0.776 5.116 4.340 0.000 0.000 0.284 288 L C -1.026 175.858 176.870 0.022 0.000 1.023 288 L CA -0.242 54.606 54.840 0.013 0.000 0.810 288 L CB 1.447 43.515 42.059 0.015 0.000 1.231 288 L HN 0.631 nan 8.230 nan 0.000 0.423 289 L N 5.926 127.164 121.223 0.025 0.000 2.333 289 L HA 0.647 4.987 4.340 0.000 0.000 0.280 289 L C -1.121 175.765 176.870 0.027 0.000 1.004 289 L CA -0.263 54.593 54.840 0.026 0.000 0.820 289 L CB 1.585 43.652 42.059 0.013 0.000 1.247 289 L HN 0.719 nan 8.230 nan 0.000 0.416 290 M N 4.925 124.546 119.600 0.034 0.000 2.043 290 M HA 0.402 4.882 4.480 0.000 0.000 0.322 290 M C -1.358 174.893 176.300 -0.082 0.000 0.962 290 M CA -0.321 54.975 55.300 -0.007 0.000 0.927 290 M CB 1.285 33.906 32.600 0.033 0.000 1.466 290 M HN 0.512 nan 8.290 nan 0.000 0.412 291 D N 5.037 125.393 120.400 -0.075 0.000 2.354 291 D HA 0.381 5.021 4.640 0.000 0.000 0.230 291 D C -2.826 173.435 176.300 -0.065 0.000 1.361 291 D CA -1.015 52.932 54.000 -0.088 0.000 0.992 291 D CB 2.144 42.911 40.800 -0.056 0.000 1.409 291 D HN 0.134 nan 8.370 nan 0.000 0.573 292 P HA 0.388 nan 4.420 nan 0.000 0.279 292 P C -0.081 177.113 177.300 -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 2.571 125.200 122.820 -0.319 0.000 1.887 293 A HA 0.049 4.370 4.320 0.000 0.000 0.212 293 A C 1.217 178.599 177.584 -0.337 0.000 1.198 293 A CA 1.618 53.392 52.037 -0.439 0.000 0.628 293 A CB -0.908 17.436 19.000 -1.094 0.000 0.847 293 A HN 0.551 nan 8.150 nan 0.000 0.449 294 T N -2.415 111.910 114.554 -0.381 0.000 3.448 294 T HA 0.524 4.874 4.350 0.000 0.000 0.271 294 T C 0.525 175.052 174.700 -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 0.471 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 4.376 3.960 0.000 0.000 0.268 295 G HA3 0.416 4.376 3.960 0.000 0.000 0.268 295 G C 0.065 174.908 174.900 -0.096 0.000 1.213 295 G CA -0.548 44.421 45.100 -0.217 0.000 0.926 295 G HN 0.249 nan 8.290 nan 0.000 0.523 296 Y N -0.847 119.315 120.300 -0.230 0.000 2.314 296 Y HA 0.179 4.729 4.550 0.000 0.000 0.294 296 Y C 0.483 176.093 175.900 -0.484 0.000 1.119 296 Y CA 0.008 57.889 58.100 -0.366 0.000 1.179 296 Y CB -0.287 37.694 38.460 -0.798 0.000 1.025 296 Y HN 0.396 nan 8.280 nan 0.000 0.541 297 Y N -1.903 118.573 120.300 0.293 0.000 2.665 297 Y HA 0.382 4.932 4.550 0.000 0.000 0.336 297 Y C 0.439 176.388 175.900 0.081 0.000 1.085 297 Y CA -2.395 55.808 58.100 0.171 0.000 1.096 297 Y CB 0.369 38.923 38.460 0.157 0.000 1.301 297 Y HN -0.253 nan 8.280 nan 0.000 0.493 298 Q N -0.134 119.804 119.800 0.229 0.000 2.453 298 Q HA -0.237 4.103 4.340 0.000 0.000 0.294 298 Q C -1.047 174.984 176.000 0.052 0.000 1.295 298 Q CA 0.424 56.295 55.803 0.114 0.000 0.853 298 Q CB -1.547 27.254 28.738 0.105 0.000 1.193 298 Q HN 0.682 nan 8.270 nan 0.000 0.461 299 N N 0.736 119.458 118.700 0.037 0.000 2.518 299 N HA 0.485 5.226 4.740 0.000 0.000 0.266 299 N C -0.192 175.319 175.510 0.001 0.000 1.196 299 N CA -0.153 52.896 53.050 -0.003 0.000 0.947 299 N CB 0.796 39.277 38.487 -0.009 0.000 1.098 299 N HN 0.306 nan 8.380 nan 0.000 0.450 300 L N 2.609 123.824 121.223 -0.014 0.000 2.431 300 L HA 0.625 4.965 4.340 0.000 0.000 0.266 300 L C -1.000 175.866 176.870 -0.006 0.000 0.978 300 L CA -0.747 54.090 54.840 -0.005 0.000 0.822 300 L CB 1.441 43.497 42.059 -0.005 0.000 1.310 300 L HN 0.555 nan 8.230 nan 0.000 0.409 301 I N 0.930 121.504 120.570 0.006 0.000 2.603 301 I HA 0.858 5.029 4.170 0.000 0.000 0.300 301 I C -0.924 175.201 176.117 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 40.190 38.000 0.025 0.000 1.279 301 I HN 0.636 nan 8.210 nan 0.000 0.437 302 S N 4.340 120.050 115.700 0.016 0.000 2.575 302 S HA 0.638 5.108 4.470 0.000 0.000 0.278 302 S C -1.109 173.502 174.600 0.019 0.000 1.139 302 S CA -0.471 57.740 58.200 0.017 0.000 0.954 302 S CB 1.773 64.982 63.200 0.015 0.000 1.054 302 S HN 0.558 nan 8.310 nan 0.000 0.483 303 V N 5.730 125.656 119.914 0.021 0.000 2.350 303 V HA 0.482 4.602 4.120 0.000 0.000 0.276 303 V C -0.276 175.836 176.094 0.030 0.000 1.028 303 V CA -0.478 61.834 62.300 0.020 0.000 0.860 303 V CB 1.154 32.985 31.823 0.012 0.000 0.990 303 V HN 0.876 nan 8.190 nan 0.000 0.453 304 Q N 3.105 122.923 119.800 0.029 0.000 2.342 304 Q HA 0.799 5.139 4.340 0.000 0.000 0.267 304 Q C -0.338 175.688 176.000 0.045 0.000 1.038 304 Q CA -0.730 55.098 55.803 0.042 0.000 0.832 304 Q CB 2.680 31.435 28.738 0.028 0.000 1.323 304 Q HN 0.882 nan 8.270 nan 0.000 0.448 305 T N -2.165 112.433 114.554 0.074 0.000 2.816 305 T HA 0.513 4.863 4.350 0.000 0.000 0.299 305 T C -2.858 171.895 174.700 0.087 0.000 1.230 305 T CA -2.359 59.789 62.100 0.080 0.000 1.007 305 T CB 1.251 70.181 68.868 0.104 0.000 1.289 305 T HN 0.157 nan 8.240 nan 0.000 0.508 306 P HA 0.355 nan 4.420 nan 0.000 0.264 306 P C 1.073 178.346 177.300 -0.045 0.000 1.229 306 P CA 1.333 64.442 63.100 0.015 0.000 0.780 306 P CB 0.025 31.735 31.700 0.016 0.000 0.808 307 G N 1.983 110.696 108.800 -0.146 0.000 2.176 307 G HA2 -0.160 3.800 3.960 0.000 0.000 0.232 307 G HA3 -0.160 3.800 3.960 0.000 0.000 0.232 307 G C 0.058 174.585 174.900 -0.622 0.000 0.986 307 G CA -0.421 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 -0.371 118.698 119.070 -0.001 0.000 2.768 308 H HA 0.743 5.299 4.556 0.000 0.000 0.371 308 H C -0.255 175.073 175.328 -0.000 0.000 1.151 308 H CA -0.015 56.033 56.048 -0.000 0.000 1.165 308 H CB 2.059 31.822 29.762 0.000 0.000 1.722 308 H HN 0.874 nan 8.280 nan 0.000 0.543 309 A N 2.868 125.764 122.820 0.127 0.000 2.499 309 A HA 0.308 4.628 4.320 0.000 0.000 0.280 309 A C -0.987 176.636 177.584 0.064 0.000 1.135 309 A CA -0.881 51.198 52.037 0.071 0.000 0.744 309 A CB 0.396 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 2.645 121.376 118.700 0.052 0.000 2.457 310 N HA 0.370 5.110 4.740 0.000 0.000 0.250 310 N C -0.549 174.975 175.510 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 5.076 4.340 0.000 0.000 0.262 311 Q C -0.715 175.294 176.000 0.015 0.000 0.997 311 Q CA -0.866 54.948 55.803 0.017 0.000 0.873 311 Q CB 1.832 30.579 28.738 0.015 0.000 1.312 311 Q HN 0.275 nan 8.270 nan 0.000 0.450 312 S N 2.412 118.121 115.700 0.014 0.000 2.549 312 S HA 0.846 5.316 4.470 0.000 0.000 0.280 312 S C -0.601 174.007 174.600 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 -0.122 119.486 119.600 0.013 0.000 3.196 313 M HA 0.499 4.979 4.480 0.000 0.000 0.279 313 M C -1.966 174.343 176.300 0.015 0.000 1.173 313 M CA -0.868 54.441 55.300 0.014 0.000 0.820 313 M CB 0.650 33.256 32.600 0.010 0.000 1.621 313 M HN 0.421 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 0.437 4.917 4.480 0.000 0.000 0.341 314 M C -2.177 174.125 176.300 0.002 0.000 1.130 314 M CA -1.326 53.985 55.300 0.018 0.000 1.162 314 M CB -0.969 31.648 32.600 0.029 0.000 1.497 314 M HN 0.418 nan 8.290 nan 0.000 0.456 315 P HA 0.119 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 -0.319 62.778 63.100 -0.005 0.000 0.793 315 P CB 0.361 32.081 31.700 0.033 0.000 0.977 316 Q N 0.373 120.089 119.800 -0.139 0.000 2.331 316 Q HA -0.011 4.329 4.340 0.000 0.000 0.203 316 Q C 0.401 176.030 176.000 -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 28.141 28.738 -0.510 0.000 0.983 316 Q HN 0.435 nan 8.270 nan 0.000 0.482 317 F N 0.998 120.964 119.950 0.027 0.000 2.819 317 F HA 0.387 4.914 4.527 0.000 0.000 0.325 317 F C 1.088 176.908 175.800 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 -1.391 119.287 120.570 0.180 0.000 2.910 318 I HA 0.596 4.766 4.170 0.000 0.000 0.310 318 I C -0.830 175.335 176.117 0.081 0.000 1.043 318 I CA -1.105 60.271 61.300 0.127 0.000 1.053 318 I CB 2.541 40.609 38.000 0.114 0.000 1.242 318 I HN 0.035 nan 8.210 nan 0.000 0.452 319 M N 5.196 124.839 119.600 0.072 0.000 1.960 319 M HA 0.409 4.889 4.480 0.000 0.000 0.271 319 M C -2.369 173.962 176.300 0.051 0.000 0.862 319 M CA -1.507 53.828 55.300 0.058 0.000 0.854 319 M CB 1.488 34.124 32.600 0.060 0.000 1.575 319 M HN 0.360 nan 8.290 nan 0.000 0.375 320 P HA 0.120 nan 4.420 nan 0.000 0.226 320 P C -0.285 177.035 177.300 0.034 0.000 1.153 320 P CA 0.563 63.685 63.100 0.037 0.000 0.777 320 P CB 0.272 31.993 31.700 0.034 0.000 0.794 321 A N -1.263 121.580 122.820 0.038 0.000 2.566 321 A HA 0.578 4.898 4.320 0.000 0.000 0.292 321 A C -0.684 176.927 177.584 0.044 0.000 1.112 321 A CA -0.555 51.505 52.037 0.038 0.000 0.707 321 A CB 0.817 19.838 19.000 0.035 0.000 1.302 321 A HN -0.171 nan 8.150 nan 0.000 0.409 322 N N 0.258 118.985 118.700 0.045 0.000 2.408 322 N HA 0.275 5.015 4.740 0.000 0.000 0.260 322 N C 0.039 175.580 175.510 0.052 0.000 1.242 322 N CA -0.175 52.904 53.050 0.048 0.000 0.959 322 N CB 0.474 38.984 38.487 0.039 0.000 1.201 322 N HN 0.854 nan 8.380 nan 0.000 0.511 323 N N -0.781 117.959 118.700 0.067 0.000 2.444 323 N HA -0.016 4.724 4.740 0.000 0.000 0.255 323 N C 0.995 176.512 175.510 0.012 0.000 1.255 323 N CA -0.232 52.860 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 -0.115 119.620 119.800 -0.108 0.000 2.181 324 Q HA -0.209 4.131 4.340 0.000 0.000 0.205 324 Q C 0.748 176.596 176.000 -0.253 0.000 0.980 324 Q CA 1.392 57.069 55.803 -0.210 0.000 0.862 324 Q CB -0.461 28.069 28.738 -0.347 0.000 0.905 324 Q HN 0.697 nan 8.270 nan 0.000 0.429 325 F N 1.733 121.687 119.950 0.007 0.000 2.098 325 F HA -0.038 4.489 4.527 0.000 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 -0.678 38.254 39.000 -0.114 0.000 1.002 325 F HN -0.003 nan 8.300 nan 0.000 0.472 326 S N 0.132 115.868 115.700 0.059 0.000 2.382 326 S HA -0.146 4.324 4.470 0.000 0.000 0.228 326 S C 2.294 176.846 174.600 -0.080 0.000 1.027 326 S CA 1.030 59.197 58.200 -0.054 0.000 0.991 326 S CB -0.717 62.484 63.200 0.002 0.000 0.823 326 S HN 0.354 nan 8.310 nan 0.000 0.469 327 A N 1.064 123.858 122.820 -0.045 0.000 1.969 327 A HA -0.123 4.198 4.320 0.000 0.000 0.218 327 A C 2.081 179.544 177.584 -0.202 0.000 1.169 327 A CA 1.388 53.397 52.037 -0.047 0.000 0.635 327 A CB -0.531 18.494 19.000 0.042 0.000 0.810 327 A HN 0.551 nan 8.150 nan 0.000 0.445 328 Q N -0.385 119.238 119.800 -0.296 0.000 2.083 328 Q HA -0.067 4.273 4.340 0.000 0.000 0.198 328 Q C 1.972 177.749 176.000 -0.371 0.000 0.969 328 Q CA 1.164 56.625 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 0.712 121.765 121.223 -0.283 0.000 2.046 329 L HA -0.190 4.150 4.340 0.000 0.000 0.208 329 L C 1.899 178.722 176.870 -0.078 0.000 1.077 329 L CA 1.150 55.822 54.840 -0.280 0.000 0.747 329 L CB -0.281 41.464 42.059 -0.522 0.000 0.896 329 L HN 0.215 nan 8.230 nan 0.000 0.432 330 D N -1.642 118.705 120.400 -0.090 0.000 2.277 330 D HA -0.162 4.478 4.640 0.000 0.000 0.208 330 D C 1.912 178.163 176.300 -0.080 0.000 0.962 330 D CA 0.753 54.741 54.000 -0.021 0.000 0.865 330 D CB 0.044 40.861 40.800 0.028 0.000 0.939 330 D HN 0.323 nan 8.370 nan 0.000 0.510 331 H N 0.220 119.152 119.070 -0.229 0.000 2.353 331 H HA -0.070 4.486 4.556 0.000 0.000 0.300 331 H C 1.896 177.077 175.328 -0.244 0.000 1.090 331 H CA 1.115 57.016 56.048 -0.245 0.000 1.327 331 H CB -0.173 29.325 29.762 -0.440 0.000 1.383 331 H HN 0.052 nan 8.280 nan 0.000 0.508 332 L N 0.177 121.227 121.223 -0.288 0.000 2.093 332 L HA 0.061 4.401 4.340 0.000 0.000 0.208 332 L C 2.355 178.790 176.870 -0.724 0.000 1.085 332 L CA 1.818 56.441 54.840 -0.361 0.000 0.755 332 L CB -1.198 40.772 42.059 -0.149 0.000 0.904 332 L HN 0.354 nan 8.230 nan 0.000 0.435 333 A N -0.884 121.372 122.820 -0.940 0.000 1.877 333 A HA -0.184 4.136 4.320 0.000 0.000 0.216 333 A C 2.228 179.365 177.584 -0.745 0.000 1.186 333 A CA 1.782 52.959 52.037 -1.434 0.000 0.620 333 A CB -0.889 17.647 19.000 -0.773 0.000 0.822 333 A HN 0.435 nan 8.150 nan 0.000 0.443 334 E N -0.848 119.061 120.200 -0.485 0.000 2.150 334 E HA 0.016 4.366 4.350 0.000 0.000 0.193 334 E C 2.338 178.732 176.600 -0.344 0.000 0.985 334 E CA 0.923 57.104 56.400 -0.364 0.000 0.814 334 E CB -0.539 29.013 29.700 -0.248 0.000 0.752 334 E HN 0.775 nan 8.360 nan 0.000 0.466 335 A N 0.045 122.615 122.820 -0.418 0.000 1.970 335 A HA -0.016 4.305 4.320 0.000 0.000 0.216 335 A C 2.458 179.887 177.584 -0.257 0.000 1.170 335 A CA 1.073 52.913 52.037 -0.329 0.000 0.645 335 A CB -0.307 18.476 19.000 -0.361 0.000 0.816 335 A HN 0.332 nan 8.150 nan 0.000 0.447 336 V N -0.059 119.655 119.914 -0.333 0.000 2.346 336 V HA -0.179 3.941 4.120 0.000 0.000 0.244 336 V C 2.377 178.390 176.094 -0.135 0.000 1.037 336 V CA 1.860 64.008 62.300 -0.254 0.000 1.029 336 V CB -0.464 31.157 31.823 -0.338 0.000 0.663 336 V HN 0.561 nan 8.190 nan 0.000 0.454 337 I N 0.541 121.010 120.570 -0.169 0.000 2.252 337 I HA -0.207 3.964 4.170 0.000 0.000 0.245 337 I C 1.692 177.746 176.117 -0.104 0.000 1.102 337 I CA 1.858 63.090 61.300 -0.113 0.000 1.385 337 I CB -0.340 37.561 38.000 -0.165 0.000 1.064 337 I HN 0.396 nan 8.210 nan 0.000 0.414 338 N N 0.568 119.187 118.700 -0.134 0.000 2.336 338 N HA 0.072 4.812 4.740 0.000 0.000 0.189 338 N C 0.632 176.096 175.510 -0.076 0.000 1.113 338 N CA 0.654 53.645 53.050 -0.099 0.000 0.858 338 N CB -0.044 38.380 38.487 -0.104 0.000 0.970 338 N HN 0.440 nan 8.380 nan 0.000 0.471 339 N N 0.771 119.425 118.700 -0.077 0.000 2.747 339 N HA -0.251 4.489 4.740 0.000 0.000 0.249 339 N C -0.325 175.155 175.510 -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 0.464 nan 8.380 nan 0.000 0.555 340 K N -0.390 119.966 120.400 -0.075 0.000 2.139 340 K HA 0.792 5.112 4.320 0.000 0.000 0.243 340 K C -2.736 173.827 176.600 -0.061 0.000 0.983 340 K CA -1.802 54.448 56.287 -0.062 0.000 0.890 340 K CB 1.912 34.370 32.500 -0.071 0.000 1.090 340 K HN 0.245 nan 8.250 nan 0.000 0.445 341 P HA 0.093 nan 4.420 nan 0.000 0.278 341 P C -0.485 176.826 177.300 0.019 0.000 1.258 341 P CA -0.572 62.526 63.100 -0.002 0.000 0.811 341 P CB 0.879 32.588 31.700 0.015 0.000 1.063 342 V N 2.854 122.808 119.914 0.067 0.000 2.607 342 V HA 0.144 4.264 4.120 0.000 0.000 0.289 342 V C 2.173 178.435 176.094 0.280 0.000 1.053 342 V CA -0.159 62.251 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 2.181 122.977 120.500 0.493 0.000 2.148 343 R HA 0.044 4.384 4.340 0.000 0.000 0.223 343 R C 0.410 176.839 176.300 0.215 0.000 1.088 343 R CA 0.892 57.145 56.100 0.254 0.000 0.985 343 R CB 0.257 30.627 30.300 0.117 0.000 0.880 343 R HN 0.672 nan 8.270 nan 0.000 0.451 344 S N 2.368 118.284 115.700 0.361 0.000 2.080 344 S HA 0.319 4.789 4.470 0.000 0.000 0.162 344 S C -2.465 172.338 174.600 0.337 0.000 1.618 344 S CA -1.189 57.255 58.200 0.408 0.000 1.200 344 S CB 1.797 65.352 63.200 0.592 0.000 1.135 344 S HN 0.248 nan 8.310 nan 0.000 0.455 345 P HA 0.268 nan 4.420 nan 0.000 0.282 345 P C 1.148 178.584 177.300 0.228 0.000 1.287 345 P CA -0.347 62.883 63.100 0.216 0.000 0.792 345 P CB 0.574 32.371 31.700 0.163 0.000 1.163 346 G N 0.099 109.015 108.800 0.192 0.000 2.470 346 G HA2 -0.228 3.732 3.960 0.000 0.000 0.220 346 G HA3 -0.228 3.732 3.960 0.000 0.000 0.220 346 G C 1.192 176.191 174.900 0.165 0.000 1.121 346 G CA 0.648 45.855 45.100 0.179 0.000 0.766 346 G HN 0.478 nan 8.290 nan 0.000 0.553 347 E N -0.044 120.262 120.200 0.176 0.000 2.152 347 E HA 0.011 4.361 4.350 0.000 0.000 0.192 347 E C 2.228 178.970 176.600 0.237 0.000 0.983 347 E CA 1.032 57.558 56.400 0.210 0.000 0.818 347 E CB -0.013 29.831 29.700 0.239 0.000 0.758 347 E HN 0.523 nan 8.360 nan 0.000 0.467 348 E N 0.095 120.443 120.200 0.248 0.000 2.112 348 E HA -0.055 4.295 4.350 0.000 0.000 0.190 348 E C 2.005 178.701 176.600 0.160 0.000 0.979 348 E CA 1.444 57.959 56.400 0.191 0.000 0.814 348 E CB -0.517 29.317 29.700 0.222 0.000 0.762 348 E HN 0.193 nan 8.360 nan 0.000 0.460 349 G N 0.477 109.443 108.800 0.278 0.000 2.403 349 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 349 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 349 G C 1.637 176.627 174.900 0.150 0.000 1.154 349 G CA 0.745 46.033 45.100 0.313 0.000 0.784 349 G HN 0.328 nan 8.290 nan 0.000 0.538 350 M N -0.099 119.556 119.600 0.090 0.000 2.229 350 M HA -0.041 4.439 4.480 0.000 0.000 0.264 350 M C 2.588 178.859 176.300 -0.050 0.000 1.063 350 M CA 1.692 57.005 55.300 0.022 0.000 1.114 350 M CB 0.036 32.649 32.600 0.022 0.000 1.387 350 M HN 0.325 nan 8.290 nan 0.000 0.420 351 Q N 0.719 120.445 119.800 -0.124 0.000 2.119 351 Q HA -0.193 4.148 4.340 0.000 0.000 0.201 351 Q C 1.284 177.237 176.000 -0.078 0.000 0.972 351 Q CA 2.117 57.783 55.803 -0.229 0.000 0.847 351 Q CB -0.223 28.037 28.738 -0.797 0.000 0.903 351 Q HN 0.467 nan 8.270 nan 0.000 0.433 352 D N -1.030 119.346 120.400 -0.040 0.000 2.144 352 D HA -0.090 4.550 4.640 0.000 0.000 0.200 352 D C 1.802 178.087 176.300 -0.025 0.000 0.978 352 D CA 1.139 55.133 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 0.613 120.524 119.914 -0.004 0.000 2.427 353 V HA -0.157 3.963 4.120 0.000 0.000 0.248 353 V C 2.509 178.583 176.094 -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 -0.541 119.931 120.500 -0.045 0.000 2.090 354 R HA -0.017 4.323 4.340 0.000 0.000 0.228 354 R C 2.254 178.614 176.300 0.101 0.000 1.110 354 R CA 1.150 57.200 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 0.104 121.417 121.223 0.150 0.000 2.156 355 L HA -0.114 4.226 4.340 0.000 0.000 0.208 355 L C 2.236 179.057 176.870 -0.082 0.000 1.095 355 L CA 0.880 55.792 54.840 0.119 0.000 0.770 355 L CB -0.146 41.924 42.059 0.018 0.000 0.914 355 L HN 0.213 nan 8.230 nan 0.000 0.439 356 I N -0.768 119.700 120.570 -0.171 0.000 2.315 356 I HA -0.261 3.909 4.170 0.000 0.000 0.248 356 I C 2.566 178.473 176.117 -0.350 0.000 1.117 356 I CA 0.867 61.942 61.300 -0.376 0.000 1.404 356 I CB -0.089 37.708 38.000 -0.338 0.000 1.071 356 I HN 0.317 nan 8.210 nan 0.000 0.419 357 Q N 0.301 120.054 119.800 -0.079 0.000 2.119 357 Q HA -0.078 4.263 4.340 0.000 0.000 0.201 357 Q C 2.380 178.425 176.000 0.075 0.000 0.972 357 Q CA 1.673 57.517 55.803 0.069 0.000 0.847 357 Q CB -0.441 28.328 28.738 0.052 0.000 0.903 357 Q HN 0.543 nan 8.270 nan 0.000 0.433 358 A N 0.339 123.195 122.820 0.059 0.000 1.930 358 A HA -0.085 4.235 4.320 0.000 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 -1.830 118.696 120.570 -0.073 0.000 2.315 359 I HA -0.214 3.956 4.170 0.000 0.000 0.248 359 I C 2.213 178.318 176.117 -0.019 0.000 1.117 359 I CA 1.047 62.277 61.300 -0.116 0.000 1.404 359 I CB -0.258 37.535 38.000 -0.345 0.000 1.071 359 I HN 0.332 nan 8.210 nan 0.000 0.419 360 Y N 0.762 121.041 120.300 -0.035 0.000 2.293 360 Y HA -0.196 4.354 4.550 0.000 0.000 0.291 360 Y C 2.566 178.461 175.900 -0.008 0.000 1.137 360 Y CA 0.960 59.043 58.100 -0.029 0.000 1.202 360 Y CB -0.583 37.855 38.460 -0.037 0.000 0.990 360 Y HN 0.244 nan 8.280 nan 0.000 0.537 361 E N -0.331 119.968 120.200 0.165 0.000 2.072 361 E HA -0.141 4.210 4.350 0.000 0.000 0.190 361 E C 2.297 178.948 176.600 0.085 0.000 0.982 361 E CA 0.862 57.324 56.400 0.103 0.000 0.803 361 E CB -0.037 29.715 29.700 0.087 0.000 0.755 361 E HN 0.349 nan 8.360 nan 0.000 0.453 362 A N 0.930 123.800 122.820 0.084 0.000 1.969 362 A HA -0.020 4.300 4.320 0.000 0.000 0.218 362 A C 2.250 179.890 177.584 0.094 0.000 1.169 362 A CA 1.502 53.585 52.037 0.077 0.000 0.635 362 A CB -0.385 18.656 19.000 0.068 0.000 0.810 362 A HN 0.363 nan 8.150 nan 0.000 0.445 363 A N -0.101 122.782 122.820 0.106 0.000 1.970 363 A HA -0.028 4.292 4.320 0.000 0.000 0.216 363 A C 2.201 179.826 177.584 0.068 0.000 1.170 363 A CA 1.382 53.478 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 0.591 nan 8.150 nan 0.000 0.447 364 R N 0.049 120.587 120.500 0.064 0.000 2.062 364 R HA -0.105 4.235 4.340 0.000 0.000 0.229 364 R C 2.180 178.508 176.300 0.046 0.000 1.128 364 R CA 2.241 58.364 56.100 0.038 0.000 0.960 364 R CB -0.629 29.688 30.300 0.029 0.000 0.855 364 R HN 0.526 nan 8.270 nan 0.000 0.432 365 T N -3.543 111.043 114.554 0.054 0.000 2.978 365 T HA 0.176 4.526 4.350 0.000 0.000 0.262 365 T C 1.494 176.230 174.700 0.060 0.000 1.063 365 T CA 0.731 62.861 62.100 0.051 0.000 1.140 365 T CB 0.061 68.957 68.868 0.047 0.000 0.886 365 T HN 0.496 nan 8.240 nan 0.000 0.470 366 G N 1.003 109.849 108.800 0.076 0.000 2.141 366 G HA2 0.068 4.028 3.960 0.000 0.000 0.242 366 G HA3 0.068 4.028 3.960 0.000 0.000 0.242 366 G C 0.183 175.122 174.900 0.066 0.000 0.982 366 G CA 0.438 45.591 45.100 0.089 0.000 0.662 366 G HN 1.001 nan 8.290 nan 0.000 0.527 367 R N -0.155 120.379 120.500 0.056 0.000 2.873 367 R HA 0.967 5.307 4.340 0.000 0.000 0.264 367 R C -2.900 173.425 176.300 0.040 0.000 1.026 367 R CA -1.146 54.979 56.100 0.042 0.000 1.002 367 R CB 0.532 30.853 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 -0.968 176.341 177.300 0.014 0.000 1.249 368 P CA -0.463 62.647 63.100 0.017 0.000 0.806 368 P CB 1.435 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 0.000 0.000 0.298 369 V C 0.489 176.565 176.094 -0.029 0.000 1.028 369 V CA -0.824 61.483 62.300 0.012 0.000 0.860 369 V CB 1.566 33.412 31.823 0.039 0.000 0.991 369 V HN 0.592 nan 8.190 nan 0.000 0.427 370 N N 2.658 121.346 118.700 -0.020 0.000 2.497 370 N HA 0.122 4.862 4.740 0.000 0.000 0.271 370 N C 0.527 175.961 175.510 -0.126 0.000 1.142 370 N CA 0.416 53.423 53.050 -0.071 0.000 0.965 370 N CB 1.661 40.132 38.487 -0.026 0.000 1.077 370 N HN 0.870 nan 8.380 nan 0.000 0.462 371 T N -0.871 113.462 114.554 -0.369 0.000 3.200 371 T HA 0.057 4.407 4.350 0.000 0.000 0.284 371 T C 0.034 174.075 174.700 -1.097 0.000 1.009 371 T CA -0.529 60.993 62.100 -0.962 0.000 0.907 371 T CB -0.026 68.202 68.868 -1.068 0.000 1.120 371 T HN 0.279 nan 8.240 nan 0.000 0.534 372 D N 2.281 122.397 120.400 -0.473 0.000 2.545 372 D HA 0.165 4.805 4.640 0.000 0.000 0.227 372 D C 0.126 176.376 176.300 -0.083 0.000 1.150 372 D CA -0.742 53.082 54.000 -0.292 0.000 1.046 372 D CB -0.351 40.364 40.800 -0.141 0.000 1.098 372 D HN 0.734 nan 8.370 nan 0.000 0.502 373 W N 1.624 122.942 121.300 0.029 0.000 2.991 373 W HA 0.447 5.107 4.660 0.000 0.000 0.391 373 W C 1.002 177.558 176.519 0.062 0.000 1.054 373 W CA -0.715 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 0.267 nan 8.180 nan 0.000 0.601 374 G N 1.219 110.168 108.800 0.249 0.000 2.225 374 G HA2 -0.375 3.585 3.960 0.000 0.000 0.264 374 G HA3 -0.375 3.585 3.960 0.000 0.000 0.264 374 G C -0.396 174.660 174.900 0.260 0.000 1.060 374 G CA 0.091 45.314 45.100 0.204 0.000 0.833 374 G HN 0.605 nan 8.290 nan 0.000 0.498 375 Y N 0.214 120.658 120.300 0.239 0.000 2.335 375 Y HA 0.524 5.074 4.550 0.000 0.000 0.331 375 Y C 0.082 176.058 175.900 0.127 0.000 1.094 375 Y CA -0.643 57.586 58.100 0.214 0.000 1.253 375 Y CB 1.257 39.895 38.460 0.296 0.000 1.203 375 Y HN 0.203 nan 8.280 nan 0.000 0.508 376 V N 7.860 127.419 119.914 -0.591 0.000 2.487 376 V HA 0.353 4.473 4.120 0.000 0.000 0.298 376 V C -0.535 175.028 176.094 -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 33.107 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 0.000 0.000 0.333 377 R C 0.181 176.249 176.300 -0.387 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 2.936 122.567 119.800 -0.281 0.000 2.293 378 Q HA 0.413 4.753 4.340 0.000 0.000 0.263 378 Q C 1.220 177.140 176.000 -0.133 0.000 1.002 378 Q CA -0.040 55.664 55.803 -0.164 0.000 0.910 378 Q CB 0.632 29.310 28.738 -0.099 0.000 1.185 378 Q HN 1.186 nan 8.270 nan 0.000 0.401 379 G N 0.940 109.674 108.800 -0.111 0.000 2.157 379 G HA2 0.233 4.194 3.960 0.000 0.000 0.248 379 G HA3 0.233 4.194 3.960 0.000 0.000 0.248 379 G C 1.186 176.021 174.900 -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 -1.858 106.840 108.800 -0.170 0.000 2.796 380 G HA2 0.121 4.081 3.960 0.000 0.000 0.571 380 G HA3 0.121 4.081 3.960 0.000 0.000 0.571 380 G C -0.089 174.635 174.900 -0.293 0.000 1.370 380 G CA -0.015 44.988 45.100 -0.162 0.000 0.856 380 G HN 1.188 nan 8.290 nan 0.000 0.538 381 Y N 0.000 120.245 120.300 -0.091 0.000 2.660 381 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 381 Y CA 0.000 58.016 58.100 -0.140 0.000 1.940 381 Y CB 0.000 38.435 38.460 -0.041 0.000 1.050 381 Y HN 0.000 nan 8.280 nan 0.000 0.758