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_B 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 -0.852 113.701 114.554 -0.001 0.000 2.930 2 T HA 0.744 5.094 4.350 -0.001 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 1.970 123.191 121.223 -0.003 0.000 2.436 3 L HA 0.390 4.730 4.340 -0.001 0.000 0.265 3 L C -1.641 175.227 176.870 -0.004 0.000 1.168 3 L CA -1.871 52.966 54.840 -0.004 0.000 0.815 3 L CB 0.467 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 0.125 nan 4.420 nan 0.000 0.277 4 P C 0.015 177.313 177.300 -0.003 0.000 1.240 4 P CA -0.415 62.684 63.100 -0.002 0.000 0.798 4 P CB 1.030 32.729 31.700 -0.003 0.000 0.979 5 A N 2.524 125.343 122.820 -0.001 0.000 1.917 5 A HA -0.155 4.165 4.320 -0.001 0.000 0.219 5 A C 2.226 179.808 177.584 -0.003 0.000 1.182 5 A CA 2.320 54.357 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 -1.311 107.487 108.800 -0.004 0.000 2.448 6 G HA2 0.135 4.095 3.960 -0.001 0.000 0.218 6 G HA3 0.135 4.095 3.960 -0.001 0.000 0.218 6 G C 1.559 176.450 174.900 -0.015 0.000 1.135 6 G CA 1.200 46.295 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 -0.001 0.000 0.214 7 A C 2.638 180.214 177.584 -0.014 0.000 1.178 7 A CA 1.905 53.932 52.037 -0.018 0.000 0.640 7 A CB -0.404 18.585 19.000 -0.017 0.000 0.825 7 A HN 0.577 nan 8.150 nan 0.000 0.447 8 S N -0.797 114.897 115.700 -0.010 0.000 2.461 8 S HA -0.075 4.394 4.470 -0.001 0.000 0.228 8 S C 1.611 176.207 174.600 -0.007 0.000 1.005 8 S CA 0.958 59.154 58.200 -0.008 0.000 0.942 8 S CB -0.258 62.939 63.200 -0.005 0.000 0.776 8 S HN 0.619 nan 8.310 nan 0.000 0.514 9 Q N 0.873 120.669 119.800 -0.007 0.000 2.403 9 Q HA 0.234 4.574 4.340 -0.001 0.000 0.203 9 Q C -0.481 175.515 176.000 -0.008 0.000 0.932 9 Q CA -0.082 55.717 55.803 -0.006 0.000 0.945 9 Q CB 0.326 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 3.824 123.731 119.914 -0.011 0.000 2.508 10 V HA 0.120 4.240 4.120 -0.001 0.000 0.281 10 V C -1.706 174.382 176.094 -0.010 0.000 1.041 10 V CA -1.285 61.008 62.300 -0.012 0.000 1.016 10 V CB 0.170 31.983 31.823 -0.017 0.000 0.984 10 V HN 0.181 nan 8.190 nan 0.000 0.478 11 P HA 0.194 nan 4.420 nan 0.000 0.274 11 P C 0.661 177.956 177.300 -0.008 0.000 1.231 11 P CA -0.235 62.861 63.100 -0.007 0.000 0.790 11 P CB 0.883 32.580 31.700 -0.006 0.000 0.951 12 T N -2.859 111.691 114.554 -0.007 0.000 3.081 12 T HA 0.075 4.424 4.350 -0.001 0.000 0.250 12 T C 0.832 175.529 174.700 -0.006 0.000 1.100 12 T CA 0.350 62.446 62.100 -0.007 0.000 1.038 12 T CB -0.352 68.513 68.868 -0.006 0.000 0.962 12 T HN 0.325 nan 8.240 nan 0.000 0.516 13 T N 3.059 117.610 114.554 -0.005 0.000 2.934 13 T HA 0.521 4.871 4.350 -0.001 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 69.959 68.868 -0.003 0.000 1.042 13 T HN 0.025 nan 8.240 nan 0.000 0.505 14 P HA 0.474 nan 4.420 nan 0.000 0.271 14 P C -1.539 175.759 177.300 -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 32.143 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 0.742 5.062 4.320 -0.001 0.000 0.293 15 A C -0.069 177.514 177.584 -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 20.291 19.000 -0.003 0.000 1.291 15 A HN 0.497 nan 8.150 nan 0.000 0.407 16 G N 0.410 109.210 108.800 0.000 0.000 2.432 16 G HA2 0.529 4.489 3.960 -0.001 0.000 0.257 16 G HA3 0.529 4.489 3.960 -0.001 0.000 0.257 16 G C -0.123 174.777 174.900 0.001 0.000 1.238 16 G CA -0.298 44.803 45.100 0.002 0.000 0.838 16 G HN 0.689 nan 8.290 nan 0.000 0.547 17 R N 0.794 121.294 120.500 0.000 0.000 2.930 17 R HA 0.464 4.804 4.340 -0.001 0.000 0.257 17 R C -1.757 174.546 176.300 0.005 0.000 1.107 17 R CA -1.235 54.864 56.100 -0.002 0.000 0.999 17 R CB 1.288 31.582 30.300 -0.010 0.000 1.209 17 R HN 0.492 nan 8.270 nan 0.000 0.486 18 P HA 0.217 nan 4.420 nan 0.000 0.293 18 P C -0.331 176.985 177.300 0.027 0.000 1.298 18 P CA -0.401 62.711 63.100 0.020 0.000 0.757 18 P CB 0.416 32.132 31.700 0.027 0.000 1.262 19 M N 1.106 120.732 119.600 0.043 0.000 2.185 19 M HA 0.228 4.708 4.480 -0.001 0.000 0.357 19 M C -1.777 174.571 176.300 0.079 0.000 1.260 19 M CA -1.423 53.910 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 0.215 nan 4.420 nan 0.000 0.276 20 P C -1.075 176.351 177.300 0.211 0.000 1.261 20 P CA -0.403 62.755 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 -0.192 120.114 120.300 0.011 0.000 2.442 21 Y HA 0.308 4.857 4.550 -0.000 0.000 0.330 21 Y C 1.096 177.007 175.900 0.017 0.000 1.129 21 Y CA -0.930 57.178 58.100 0.013 0.000 1.365 21 Y CB -0.241 38.225 38.460 0.010 0.000 1.233 21 Y HN 0.360 nan 8.280 nan 0.000 0.529 22 A N 5.118 128.015 122.820 0.128 0.000 2.301 22 A HA 0.580 4.899 4.320 -0.001 0.000 0.298 22 A C 0.483 178.112 177.584 0.076 0.000 1.185 22 A CA -0.537 51.550 52.037 0.083 0.000 0.830 22 A CB -0.287 18.742 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 -0.001 0.000 0.324 23 I C 0.172 176.333 176.117 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 1.960 122.497 120.500 0.062 0.000 2.690 24 R HA 0.495 4.835 4.340 -0.001 0.000 0.269 24 R C -3.235 173.091 176.300 0.044 0.000 1.037 24 R CA -1.217 54.917 56.100 0.056 0.000 0.877 24 R CB 2.024 32.361 30.300 0.062 0.000 1.255 24 R HN -0.170 nan 8.270 nan 0.000 0.467 25 P HA 0.232 nan 4.420 nan 0.000 0.276 25 P C -0.349 176.964 177.300 0.021 0.000 1.253 25 P CA 0.015 63.130 63.100 0.025 0.000 0.766 25 P CB 0.507 32.221 31.700 0.023 0.000 0.845 26 M N 4.986 124.594 119.600 0.015 0.000 2.359 26 M HA 0.408 4.887 4.480 -0.001 0.000 0.322 26 M C -2.186 174.108 176.300 -0.010 0.000 1.166 26 M CA -2.203 53.104 55.300 0.013 0.000 1.067 26 M CB 0.599 33.212 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 0.576 120.735 120.200 -0.068 0.000 2.645 28 E HA 0.081 4.430 4.350 -0.001 0.000 0.198 28 E C -0.152 176.469 176.600 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 -1.889 118.551 120.400 0.067 0.000 2.801 29 D HA 0.465 5.105 4.640 -0.001 0.000 0.277 29 D C -0.290 176.092 176.300 0.137 0.000 1.125 29 D CA -0.735 53.339 54.000 0.124 0.000 1.102 29 D CB 0.926 41.837 40.800 0.184 0.000 1.400 29 D HN -0.174 nan 8.370 nan 0.000 0.601 30 R N -0.447 120.146 120.500 0.155 0.000 2.661 30 R HA 0.186 4.525 4.340 -0.001 0.000 0.429 30 R C 0.925 177.336 176.300 0.184 0.000 1.044 30 R CA -0.184 56.023 56.100 0.177 0.000 1.065 30 R CB 0.052 30.434 30.300 0.135 0.000 1.377 30 R HN 0.686 nan 8.270 nan 0.000 0.600 31 R N -0.923 119.700 120.500 0.206 0.000 2.189 31 R HA 0.041 4.380 4.340 -0.001 0.000 0.223 31 R C -0.099 176.328 176.300 0.213 0.000 1.092 31 R CA 0.965 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 1.360 121.364 119.950 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 -0.831 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 5.179 113.800 108.800 -0.298 0.000 2.343 33 G HA2 0.410 4.370 3.960 -0.001 0.000 0.319 33 G HA3 0.410 4.370 3.960 -0.001 0.000 0.319 33 G C -1.948 172.804 174.900 -0.245 0.000 1.126 33 G CA -0.249 44.761 45.100 -0.150 0.000 0.889 33 G HN 0.554 nan 8.290 nan 0.000 0.457 34 Y N 0.594 120.887 120.300 -0.012 0.000 2.446 34 Y HA 0.595 5.144 4.550 -0.001 0.000 0.338 34 Y C 0.467 176.359 175.900 -0.013 0.000 1.055 34 Y CA -0.504 57.628 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 3.829 126.780 122.820 0.220 0.000 2.287 35 A HA 0.678 4.998 4.320 -0.001 0.000 0.317 35 A C -1.185 176.501 177.584 0.171 0.000 1.220 35 A CA -0.553 51.550 52.037 0.110 0.000 0.835 35 A CB 0.019 19.035 19.000 0.028 0.000 1.180 35 A HN 0.653 nan 8.150 nan 0.000 0.500 36 I N 2.678 123.296 120.570 0.080 0.000 2.325 36 I HA 0.275 4.444 4.170 -0.001 0.000 0.291 36 I C -0.302 175.816 176.117 0.002 0.000 1.019 36 I CA 0.097 61.419 61.300 0.036 0.000 1.302 36 I CB 1.807 39.769 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 -0.001 0.000 0.275 37 V C 0.378 176.399 176.094 -0.122 0.000 1.022 37 V CA -0.568 61.695 62.300 -0.063 0.000 0.830 37 V CB 0.538 32.302 31.823 -0.099 0.000 1.012 37 V HN 1.000 nan 8.190 nan 0.000 0.452 38 G N 4.929 113.686 108.800 -0.071 0.000 3.224 38 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.684 38 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.684 38 G C -0.758 174.105 174.900 -0.061 0.000 1.180 38 G CA -0.983 44.083 45.100 -0.057 0.000 1.099 38 G HN 0.641 nan 8.290 nan 0.000 0.476 39 L N 2.852 124.055 121.223 -0.034 0.000 2.466 39 L HA 0.490 4.829 4.340 -0.001 0.000 0.248 39 L C 1.396 178.263 176.870 -0.006 0.000 1.240 39 L CA 0.299 55.116 54.840 -0.040 0.000 1.180 39 L CB -0.174 41.862 42.059 -0.037 0.000 1.413 39 L HN 0.655 nan 8.230 nan 0.000 0.406 40 G N -0.015 108.789 108.800 0.006 0.000 2.857 40 G HA2 0.200 4.159 3.960 -0.001 0.000 0.217 40 G HA3 0.200 4.159 3.960 -0.001 0.000 0.217 40 G C 0.610 175.552 174.900 0.069 0.000 1.357 40 G CA -0.393 44.742 45.100 0.059 0.000 1.033 40 G HN 0.282 nan 8.290 nan 0.000 0.571 41 K N -1.574 118.902 120.400 0.126 0.000 2.009 41 K HA -0.172 4.148 4.320 -0.001 0.000 0.210 41 K C 2.106 178.801 176.600 0.158 0.000 1.049 41 K CA 1.566 57.937 56.287 0.139 0.000 0.929 41 K CB -0.377 32.221 32.500 0.164 0.000 0.714 41 K HN 0.408 nan 8.250 nan 0.000 0.440 42 Y N 0.727 121.049 120.300 0.037 0.000 2.242 42 Y HA -0.084 4.465 4.550 -0.001 0.000 0.291 42 Y C 1.949 177.784 175.900 -0.109 0.000 1.137 42 Y CA 0.936 59.027 58.100 -0.014 0.000 1.181 42 Y CB -0.539 37.945 38.460 0.040 0.000 0.989 42 Y HN 0.150 nan 8.280 nan 0.000 0.527 43 A N -0.453 122.281 122.820 -0.143 0.000 1.873 43 A HA -0.130 4.189 4.320 -0.001 0.000 0.215 43 A C 2.028 179.468 177.584 -0.240 0.000 1.186 43 A CA 1.824 53.701 52.037 -0.267 0.000 0.616 43 A CB -0.957 17.934 19.000 -0.181 0.000 0.823 43 A HN 0.388 nan 8.150 nan 0.000 0.442 44 L N 0.218 121.364 121.223 -0.130 0.000 2.179 44 L HA -0.002 4.338 4.340 -0.001 0.000 0.208 44 L C 2.021 178.849 176.870 -0.071 0.000 1.096 44 L CA 1.308 56.101 54.840 -0.079 0.000 0.779 44 L CB -0.851 41.203 42.059 -0.008 0.000 0.922 44 L HN 0.407 nan 8.230 nan 0.000 0.443 45 N N -1.304 117.339 118.700 -0.095 0.000 2.336 45 N HA -0.055 4.685 4.740 -0.001 0.000 0.177 45 N C 1.455 176.810 175.510 -0.258 0.000 1.018 45 N CA 0.704 53.698 53.050 -0.094 0.000 0.878 45 N CB 0.384 38.867 38.487 -0.006 0.000 0.997 45 N HN 0.350 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 0.204 4.544 4.340 -0.001 0.000 0.213 46 Q C 2.224 177.740 176.000 -0.806 0.000 0.929 46 Q CA 0.131 55.398 55.803 -0.894 0.000 0.904 46 Q CB -0.130 27.785 28.738 -1.372 0.000 1.052 46 Q HN 0.167 nan 8.270 nan 0.000 0.589 47 I N 1.262 121.398 120.570 -0.723 0.000 2.090 47 I HA -0.206 3.964 4.170 -0.001 0.000 0.236 47 I C 2.314 178.326 176.117 -0.176 0.000 1.064 47 I CA 1.023 62.057 61.300 -0.443 0.000 1.324 47 I CB -1.190 36.529 38.000 -0.469 0.000 1.044 47 I HN 0.139 nan 8.210 nan 0.000 0.399 48 L N 0.815 121.912 121.223 -0.210 0.000 2.042 48 L HA -0.134 4.205 4.340 -0.001 0.000 0.210 48 L C -0.334 176.481 176.870 -0.093 0.000 1.076 48 L CA 2.321 56.991 54.840 -0.285 0.000 0.749 48 L CB -2.265 39.349 42.059 -0.741 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 1.060 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 -1.712 107.064 108.800 -0.041 0.000 2.650 50 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.214 50 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.214 50 G C 1.033 175.906 174.900 -0.045 0.000 1.136 50 G CA -0.026 45.045 45.100 -0.049 0.000 0.789 50 G HN 0.146 nan 8.290 nan 0.000 0.536 51 F N 1.643 121.585 119.950 -0.014 0.000 2.293 51 F HA 0.109 4.635 4.527 -0.000 0.000 0.300 51 F C 2.816 178.646 175.800 0.050 0.000 1.086 51 F CA 0.783 58.791 58.000 0.013 0.000 1.375 51 F CB 0.109 39.106 39.000 -0.005 0.000 1.045 51 F HN 0.226 nan 8.300 nan 0.000 0.516 52 A N -0.267 122.692 122.820 0.232 0.000 1.969 52 A HA -0.045 4.275 4.320 -0.001 0.000 0.218 52 A C 2.414 180.060 177.584 0.104 0.000 1.169 52 A CA 1.613 53.746 52.037 0.160 0.000 0.635 52 A CB -1.393 17.688 19.000 0.136 0.000 0.810 52 A HN 0.358 nan 8.150 nan 0.000 0.445 53 G N -1.636 107.212 108.800 0.080 0.000 2.985 53 G HA2 0.220 4.179 3.960 -0.001 0.000 0.209 53 G HA3 0.220 4.179 3.960 -0.001 0.000 0.209 53 G C 0.408 175.323 174.900 0.024 0.000 1.165 53 G CA 0.324 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 0.219 119.534 119.300 0.025 0.000 2.604 54 C HA 0.280 4.739 4.460 -0.001 0.000 0.396 54 C C 1.606 176.578 174.990 -0.030 0.000 1.282 54 C CA -0.250 58.765 59.018 -0.005 0.000 2.292 54 C CB 1.215 28.970 27.740 0.026 0.000 2.633 54 C HN 0.565 nan 8.230 nan 0.000 0.620 55 Q N -0.232 119.482 119.800 -0.143 0.000 2.378 55 Q HA 0.077 4.417 4.340 -0.001 0.000 0.216 55 Q C 0.645 176.325 176.000 -0.533 0.000 0.892 55 Q CA 0.832 56.427 55.803 -0.346 0.000 0.931 55 Q CB 0.359 28.798 28.738 -0.499 0.000 1.086 55 Q HN 0.776 nan 8.270 nan 0.000 0.528 56 H N -1.483 117.640 119.070 0.089 0.000 3.680 56 H HA 0.320 4.876 4.556 -0.001 0.000 0.260 56 H C -0.022 175.432 175.328 0.210 0.000 1.183 56 H CA -0.050 56.066 56.048 0.114 0.000 1.159 56 H CB 1.143 30.937 29.762 0.053 0.000 1.567 56 H HN -0.059 nan 8.280 nan 0.000 0.648 57 S N 1.721 117.626 115.700 0.342 0.000 2.593 57 S HA 0.656 5.125 4.470 -0.001 0.000 0.297 57 S C 0.395 175.330 174.600 0.558 0.000 1.112 57 S CA -0.879 57.642 58.200 0.535 0.000 1.043 57 S CB 2.582 66.158 63.200 0.628 0.000 1.054 57 S HN 0.447 nan 8.310 nan 0.000 0.516 58 R N 0.429 121.275 120.500 0.577 0.000 2.774 58 R HA 0.582 4.921 4.340 -0.001 0.000 0.272 58 R C -1.792 174.493 176.300 -0.024 0.000 1.000 58 R CA -0.843 55.420 56.100 0.272 0.000 0.906 58 R CB 0.758 31.153 30.300 0.158 0.000 1.227 58 R HN 0.585 nan 8.270 nan 0.000 0.468 59 I N 2.518 122.841 120.570 -0.412 0.000 2.312 59 I HA 0.114 4.283 4.170 -0.001 0.000 0.291 59 I C 0.658 176.671 176.117 -0.173 0.000 1.031 59 I CA -0.084 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 5.293 125.447 120.200 -0.078 0.000 2.206 60 E HA 0.309 4.659 4.350 -0.001 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 -0.304 122.519 122.820 0.005 0.000 2.569 61 A HA 0.722 5.041 4.320 -0.001 0.000 0.290 61 A C -1.652 175.955 177.584 0.038 0.000 1.136 61 A CA -0.766 51.306 52.037 0.058 0.000 0.710 61 A CB 1.065 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 0.288 121.562 121.223 0.084 0.000 2.408 62 L HA 0.681 5.021 4.340 -0.001 0.000 0.268 62 L C -1.220 175.711 176.870 0.101 0.000 0.986 62 L CA -1.020 53.848 54.840 0.046 0.000 0.820 62 L CB 2.183 44.246 42.059 0.006 0.000 1.303 62 L HN 0.419 nan 8.230 nan 0.000 0.411 63 V N 1.381 121.326 119.914 0.052 0.000 2.444 63 V HA 0.696 4.816 4.120 -0.001 0.000 0.294 63 V C -0.299 175.725 176.094 -0.117 0.000 1.022 63 V CA -0.305 62.021 62.300 0.043 0.000 0.850 63 V CB 1.652 33.545 31.823 0.118 0.000 0.992 63 V HN 0.827 nan 8.190 nan 0.000 0.426 64 S N 2.946 118.481 115.700 -0.274 0.000 2.570 64 S HA 0.669 5.139 4.470 -0.001 0.000 0.270 64 S C 0.667 174.892 174.600 -0.625 0.000 1.149 64 S CA 0.221 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 1.662 110.133 108.800 -0.548 0.000 3.088 65 G HA2 0.159 4.118 3.960 -0.001 0.000 0.217 65 G HA3 0.159 4.118 3.960 -0.001 0.000 0.217 65 G C 0.132 174.972 174.900 -0.099 0.000 1.159 65 G CA -0.179 44.724 45.100 -0.327 0.000 0.760 65 G HN 0.577 nan 8.290 nan 0.000 0.550 66 N N 0.589 119.238 118.700 -0.085 0.000 2.524 66 N HA 0.432 5.172 4.740 -0.001 0.000 0.261 66 N C 1.080 176.562 175.510 -0.047 0.000 0.998 66 N CA 0.027 53.054 53.050 -0.037 0.000 0.915 66 N CB 1.706 40.186 38.487 -0.012 0.000 1.187 66 N HN -0.058 nan 8.380 nan 0.000 0.507 67 A N 3.386 126.181 122.820 -0.042 0.000 1.930 67 A HA -0.100 4.219 4.320 -0.001 0.000 0.217 67 A C 1.675 179.244 177.584 -0.026 0.000 1.175 67 A CA 1.406 53.420 52.037 -0.039 0.000 0.627 67 A CB -0.101 18.878 19.000 -0.035 0.000 0.815 67 A HN 0.680 nan 8.150 nan 0.000 0.443 68 E N -0.330 119.859 120.200 -0.017 0.000 2.107 68 E HA -0.095 4.254 4.350 -0.001 0.000 0.191 68 E C 2.010 178.606 176.600 -0.006 0.000 0.982 68 E CA 1.345 57.739 56.400 -0.010 0.000 0.809 68 E CB -0.118 29.578 29.700 -0.006 0.000 0.756 68 E HN 0.692 nan 8.360 nan 0.000 0.459 69 K N 0.413 120.809 120.400 -0.006 0.000 2.062 69 K HA -0.028 4.292 4.320 -0.001 0.000 0.205 69 K C 2.043 178.642 176.600 -0.001 0.000 1.051 69 K CA 1.147 57.434 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 1.004 123.816 122.820 -0.014 0.000 1.933 70 A HA -0.148 4.172 4.320 -0.001 0.000 0.218 70 A C 2.262 179.844 177.584 -0.004 0.000 1.175 70 A CA 2.253 54.280 52.037 -0.015 0.000 0.628 70 A CB -0.805 18.174 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 -0.001 0.000 0.203 71 K C 1.808 178.410 176.600 0.004 0.000 1.052 71 K CA 1.361 57.644 56.287 -0.005 0.000 0.948 71 K CB -0.837 31.656 32.500 -0.012 0.000 0.728 71 K HN 0.557 nan 8.250 nan 0.000 0.448 72 I N 0.229 120.804 120.570 0.008 0.000 2.233 72 I HA -0.190 3.979 4.170 -0.001 0.000 0.243 72 I C 2.301 178.439 176.117 0.033 0.000 1.093 72 I CA 0.790 62.098 61.300 0.013 0.000 1.380 72 I CB 0.090 38.098 38.000 0.012 0.000 1.067 72 I HN 0.113 nan 8.210 nan 0.000 0.413 73 V N 0.960 120.907 119.914 0.055 0.000 2.407 73 V HA -0.270 3.850 4.120 -0.001 0.000 0.248 73 V C 2.632 178.823 176.094 0.160 0.000 1.055 73 V CA 1.899 64.273 62.300 0.123 0.000 1.049 73 V CB -0.925 30.946 31.823 0.081 0.000 0.662 73 V HN 0.483 nan 8.190 nan 0.000 0.455 74 A N -0.087 122.780 122.820 0.078 0.000 1.930 74 A HA -0.045 4.275 4.320 -0.001 0.000 0.217 74 A C 2.390 180.006 177.584 0.054 0.000 1.175 74 A CA 1.860 53.935 52.037 0.063 0.000 0.627 74 A CB -0.610 18.405 19.000 0.025 0.000 0.815 74 A HN 0.550 nan 8.150 nan 0.000 0.443 75 A N -0.462 122.375 122.820 0.029 0.000 1.929 75 A HA -0.092 4.228 4.320 -0.001 0.000 0.216 75 A C 1.915 179.482 177.584 -0.028 0.000 1.176 75 A CA 1.540 53.577 52.037 0.000 0.000 0.628 75 A CB -0.382 18.613 19.000 -0.008 0.000 0.816 75 A HN 0.602 nan 8.150 nan 0.000 0.444 76 E N -1.751 118.428 120.200 -0.035 0.000 2.107 76 E HA -0.122 4.227 4.350 -0.001 0.000 0.191 76 E C 0.822 177.211 176.600 -0.351 0.000 0.982 76 E CA 1.067 57.359 56.400 -0.180 0.000 0.809 76 E CB -0.107 29.494 29.700 -0.164 0.000 0.756 76 E HN 0.802 nan 8.360 nan 0.000 0.459 77 Y N -0.922 119.360 120.300 -0.031 0.000 2.485 77 Y HA 0.252 4.802 4.550 -0.001 0.000 0.260 77 Y C 1.233 177.110 175.900 -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 39.729 38.460 -0.061 0.000 1.123 77 Y HN 0.066 nan 8.280 nan 0.000 0.524 78 G N 0.703 109.534 108.800 0.051 0.000 2.176 78 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.252 78 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.252 78 G C -0.156 174.761 174.900 0.030 0.000 1.024 78 G CA 0.277 45.393 45.100 0.027 0.000 0.755 78 G HN 0.130 nan 8.290 nan 0.000 0.507 79 V N 0.461 120.398 119.914 0.038 0.000 2.607 79 V HA 0.387 4.507 4.120 -0.001 0.000 0.289 79 V C 0.787 176.888 176.094 0.012 0.000 1.053 79 V CA -0.921 61.391 62.300 0.020 0.000 0.996 79 V CB 1.730 33.564 31.823 0.018 0.000 0.995 79 V HN 0.356 nan 8.190 nan 0.000 0.476 80 D N 5.486 125.890 120.400 0.007 0.000 2.425 80 D HA 0.122 4.762 4.640 -0.001 0.000 0.247 80 D C -1.484 174.811 176.300 -0.008 0.000 1.147 80 D CA -1.526 52.473 54.000 -0.002 0.000 0.879 80 D CB 2.005 42.803 40.800 -0.003 0.000 1.179 80 D HN 0.249 nan 8.370 nan 0.000 0.456 81 P HA -0.084 nan 4.420 nan 0.000 0.223 81 P C 1.133 178.399 177.300 -0.057 0.000 1.151 81 P CA 0.953 64.035 63.100 -0.030 0.000 0.787 81 P CB 0.151 31.834 31.700 -0.028 0.000 0.788 82 R N 1.281 121.745 120.500 -0.061 0.000 2.189 82 R HA -0.012 4.328 4.340 -0.001 0.000 0.218 82 R C 1.832 178.049 176.300 -0.138 0.000 1.074 82 R CA 1.109 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 0.360 120.722 120.400 -0.063 0.000 2.469 83 K HA 0.290 4.610 4.320 -0.001 0.000 0.201 83 K C -0.381 176.263 176.600 0.072 0.000 1.028 83 K CA -0.019 56.277 56.287 0.016 0.000 1.170 83 K CB 0.081 32.632 32.500 0.085 0.000 0.874 83 K HN 0.381 nan 8.250 nan 0.000 0.507 84 I N 1.412 121.951 120.570 -0.051 0.000 2.331 84 I HA 0.189 4.359 4.170 -0.001 0.000 0.292 84 I C -0.390 175.700 176.117 -0.046 0.000 0.998 84 I CA -0.718 60.591 61.300 0.015 0.000 1.267 84 I CB 0.471 38.454 38.000 -0.029 0.000 1.386 84 I HN -0.065 nan 8.210 nan 0.000 0.476 85 Y N 3.585 123.871 120.300 -0.024 0.000 2.621 85 Y HA 0.414 4.964 4.550 -0.001 0.000 0.334 85 Y C -0.052 175.807 175.900 -0.068 0.000 1.074 85 Y CA -1.029 57.067 58.100 -0.007 0.000 1.149 85 Y CB 1.383 39.882 38.460 0.064 0.000 1.302 85 Y HN 0.644 nan 8.280 nan 0.000 0.501 86 D N -2.263 118.209 120.400 0.120 0.000 2.553 86 D HA 0.243 4.882 4.640 -0.001 0.000 0.249 86 D C -0.303 176.019 176.300 0.037 0.000 1.062 86 D CA -0.555 53.383 54.000 -0.102 0.000 1.085 86 D CB 0.704 41.447 40.800 -0.095 0.000 1.350 86 D HN 0.378 nan 8.370 nan 0.000 0.575 87 Y N -0.446 119.957 120.300 0.173 0.000 2.421 87 Y HA -0.053 4.497 4.550 -0.001 0.000 0.292 87 Y C 2.621 178.688 175.900 0.278 0.000 1.136 87 Y CA 1.061 59.312 58.100 0.252 0.000 1.255 87 Y CB -0.760 37.820 38.460 0.200 0.000 0.991 87 Y HN 0.509 nan 8.280 nan 0.000 0.552 88 S N 0.393 116.276 115.700 0.305 0.000 2.388 88 S HA -0.107 4.362 4.470 -0.001 0.000 0.223 88 S C 1.539 176.270 174.600 0.218 0.000 1.034 88 S CA 0.758 59.089 58.200 0.219 0.000 0.963 88 S CB -0.673 62.612 63.200 0.142 0.000 0.827 88 S HN 0.570 nan 8.310 nan 0.000 0.481 89 N N 0.873 119.710 118.700 0.229 0.000 2.314 89 N HA 0.031 4.771 4.740 -0.001 0.000 0.200 89 N C 0.985 176.703 175.510 0.345 0.000 1.135 89 N CA -0.239 52.949 53.050 0.230 0.000 0.835 89 N CB -0.855 37.722 38.487 0.151 0.000 0.989 89 N HN 0.412 nan 8.380 nan 0.000 0.478 90 F N 2.504 122.586 119.950 0.220 0.000 2.115 90 F HA -0.213 4.313 4.527 -0.001 0.000 0.300 90 F C 0.680 176.507 175.800 0.045 0.000 1.092 90 F CA 1.839 59.937 58.000 0.163 0.000 1.245 90 F CB -0.340 38.830 39.000 0.283 0.000 0.995 90 F HN 0.021 nan 8.300 nan 0.000 0.481 91 D N 0.162 120.476 120.400 -0.143 0.000 2.310 91 D HA -0.039 4.601 4.640 -0.001 0.000 0.212 91 D C 2.045 178.241 176.300 -0.174 0.000 0.965 91 D CA 1.346 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 1.336 121.717 120.400 -0.032 0.000 2.555 92 K HA 0.112 4.431 4.320 -0.001 0.000 0.193 92 K C 1.686 178.339 176.600 0.089 0.000 1.032 92 K CA 0.611 56.943 56.287 0.076 0.000 1.004 92 K CB -1.297 31.306 32.500 0.172 0.000 0.804 92 K HN 0.606 nan 8.250 nan 0.000 0.496 93 I N -4.082 116.361 120.570 -0.212 0.000 3.111 93 I HA 0.175 4.345 4.170 -0.001 0.000 0.272 93 I C 2.311 178.303 176.117 -0.208 0.000 1.268 93 I CA 0.844 61.936 61.300 -0.346 0.000 1.467 93 I CB -0.079 37.513 38.000 -0.680 0.000 1.087 93 I HN 0.109 nan 8.210 nan 0.000 0.467 94 A N 1.961 124.673 122.820 -0.180 0.000 2.015 94 A HA -0.077 4.243 4.320 -0.001 0.000 0.219 94 A C 2.536 180.075 177.584 -0.074 0.000 1.163 94 A CA 1.967 53.927 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 -0.318 120.057 120.400 -0.042 0.000 2.228 95 K HA -0.017 4.303 4.320 -0.001 0.000 0.202 95 K C 0.636 177.229 176.600 -0.011 0.000 1.051 95 K CA 1.036 57.313 56.287 -0.016 0.000 0.960 95 K CB -0.378 32.126 32.500 0.007 0.000 0.743 95 K HN 0.472 nan 8.250 nan 0.000 0.458 96 D N 0.304 120.698 120.400 -0.009 0.000 2.316 96 D HA 0.149 4.789 4.640 -0.001 0.000 0.245 96 D C -1.986 174.287 176.300 -0.045 0.000 1.171 96 D CA -2.171 51.825 54.000 -0.007 0.000 0.856 96 D CB 1.974 42.789 40.800 0.025 0.000 1.090 96 D HN 0.083 nan 8.370 nan 0.000 0.476 97 P HA 0.098 nan 4.420 nan 0.000 0.261 97 P C 0.678 177.940 177.300 -0.063 0.000 1.268 97 P CA 0.063 63.131 63.100 -0.053 0.000 0.833 97 P CB 0.627 32.306 31.700 -0.036 0.000 1.231 98 K N -0.117 120.250 120.400 -0.055 0.000 2.400 98 K HA 0.196 4.516 4.320 -0.001 0.000 0.194 98 K C 0.874 177.412 176.600 -0.104 0.000 1.033 98 K CA 0.172 56.422 56.287 -0.062 0.000 1.021 98 K CB 0.307 32.789 32.500 -0.031 0.000 0.808 98 K HN 0.311 nan 8.250 nan 0.000 0.505 99 I N 2.377 122.877 120.570 -0.118 0.000 2.301 99 I HA 0.014 4.184 4.170 -0.001 0.000 0.292 99 I C 0.729 176.705 176.117 -0.236 0.000 1.046 99 I CA -0.084 61.118 61.300 -0.162 0.000 1.282 99 I CB 0.904 38.819 38.000 -0.142 0.000 1.409 99 I HN -0.021 nan 8.210 nan 0.000 0.484 100 D N 5.116 125.276 120.400 -0.399 0.000 2.262 100 D HA 0.156 4.796 4.640 -0.001 0.000 0.212 100 D C 0.666 176.739 176.300 -0.379 0.000 0.964 100 D CA 0.653 54.354 54.000 -0.500 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 0.360 122.891 122.820 -0.482 0.000 2.527 101 A HA 0.595 4.915 4.320 -0.001 0.000 0.293 101 A C -1.139 176.421 177.584 -0.040 0.000 1.117 101 A CA -0.495 51.421 52.037 -0.201 0.000 0.723 101 A CB 2.188 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 1.117 121.092 119.914 0.101 0.000 2.540 102 V HA 0.427 4.547 4.120 -0.001 0.000 0.302 102 V C -1.552 174.749 176.094 0.346 0.000 1.035 102 V CA -0.453 61.971 62.300 0.206 0.000 0.873 102 V CB 1.676 33.581 31.823 0.136 0.000 0.992 102 V HN 0.758 nan 8.190 nan 0.000 0.428 103 Y N 5.850 126.298 120.300 0.247 0.000 2.356 103 Y HA 0.585 5.135 4.550 -0.001 0.000 0.334 103 Y C -0.221 175.705 175.900 0.044 0.000 0.958 103 Y CA -1.885 56.315 58.100 0.166 0.000 1.196 103 Y CB 1.273 39.819 38.460 0.144 0.000 1.137 103 Y HN 0.524 nan 8.280 nan 0.000 0.485 104 I N 7.778 128.504 120.570 0.260 0.000 2.301 104 I HA 0.218 4.388 4.170 -0.001 0.000 0.292 104 I C 0.186 176.225 176.117 -0.131 0.000 1.046 104 I CA 0.173 61.460 61.300 -0.022 0.000 1.282 104 I CB 0.562 38.502 38.000 -0.099 0.000 1.409 104 I HN 0.473 nan 8.210 nan 0.000 0.484 105 I N 7.272 127.725 120.570 -0.195 0.000 3.158 105 I HA 0.292 4.462 4.170 -0.001 0.000 0.344 105 I C -0.017 176.036 176.117 -0.107 0.000 1.459 105 I CA -0.054 61.151 61.300 -0.160 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 2.117 123.267 121.223 -0.121 0.000 2.440 106 L HA 0.590 4.930 4.340 -0.001 0.000 0.262 106 L C -2.155 174.585 176.870 -0.217 0.000 1.072 106 L CA -1.864 52.854 54.840 -0.203 0.000 0.798 106 L CB 0.896 42.785 42.059 -0.283 0.000 1.307 106 L HN -0.045 nan 8.230 nan 0.000 0.475 107 P HA 0.138 nan 4.420 nan 0.000 0.275 107 P C -0.333 176.476 177.300 -0.817 0.000 1.228 107 P CA -0.287 62.044 63.100 -1.281 0.000 0.786 107 P CB 0.432 31.214 31.700 -1.530 0.000 0.927 108 N N 1.085 119.285 118.700 -0.832 0.000 2.139 108 N HA -0.219 4.521 4.740 -0.001 0.000 0.199 108 N C 1.504 176.681 175.510 -0.556 0.000 1.003 108 N CA 2.232 54.778 53.050 -0.840 0.000 0.892 108 N CB -1.052 37.272 38.487 -0.273 0.000 1.039 108 N HN 0.514 nan 8.380 nan 0.000 0.461 109 S N -0.724 114.789 115.700 -0.312 0.000 2.489 109 S HA 0.067 4.536 4.470 -0.001 0.000 0.228 109 S C 1.456 175.990 174.600 -0.110 0.000 0.995 109 S CA 0.230 58.335 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 -0.001 0.000 0.230 110 L C 1.799 178.755 176.870 0.144 0.000 1.123 110 L CA 0.365 55.197 54.840 -0.012 0.000 0.900 110 L CB -1.112 40.871 42.059 -0.127 0.000 1.146 110 L HN 0.440 nan 8.230 nan 0.000 0.484 111 H N -0.959 118.095 119.070 -0.027 0.000 2.326 111 H HA -0.086 4.469 4.556 -0.001 0.000 0.301 111 H C 2.094 177.460 175.328 0.064 0.000 1.081 111 H CA 0.955 57.009 56.048 0.009 0.000 1.334 111 H CB 0.490 30.254 29.762 0.004 0.000 1.385 111 H HN 0.399 nan 8.280 nan 0.000 0.504 112 A N 1.164 124.098 122.820 0.190 0.000 1.902 112 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 112 A C 2.214 179.855 177.584 0.096 0.000 1.181 112 A CA 1.841 53.957 52.037 0.131 0.000 0.623 112 A CB -0.504 18.549 19.000 0.090 0.000 0.818 112 A HN 0.568 nan 8.150 nan 0.000 0.443 113 E N -1.193 119.040 120.200 0.055 0.000 2.051 113 E HA -0.200 4.150 4.350 -0.001 0.000 0.192 113 E C 1.614 178.115 176.600 -0.165 0.000 0.991 113 E CA 1.433 57.789 56.400 -0.072 0.000 0.799 113 E CB -0.276 29.334 29.700 -0.151 0.000 0.748 113 E HN 0.597 nan 8.360 nan 0.000 0.449 114 F N 0.397 120.299 119.950 -0.080 0.000 2.456 114 F HA 0.100 4.626 4.527 -0.001 0.000 0.298 114 F C 2.260 178.043 175.800 -0.028 0.000 1.104 114 F CA 0.738 58.647 58.000 -0.152 0.000 1.435 114 F CB -0.105 38.672 39.000 -0.371 0.000 1.078 114 F HN 0.145 nan 8.300 nan 0.000 0.546 115 A N 0.293 123.185 122.820 0.121 0.000 1.872 115 A HA -0.080 4.239 4.320 -0.001 0.000 0.214 115 A C 2.182 179.755 177.584 -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 18.143 19.000 0.099 0.000 0.826 115 A HN 0.321 nan 8.150 nan 0.000 0.442 116 I N -0.843 119.811 120.570 0.141 0.000 2.286 116 I HA -0.250 3.919 4.170 -0.001 0.000 0.248 116 I C 2.763 178.965 176.117 0.143 0.000 1.115 116 I CA 1.251 62.673 61.300 0.204 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 0.099 0.000 2.115 117 R HA -0.074 4.266 4.340 -0.001 0.000 0.230 117 R C 2.350 178.722 176.300 0.120 0.000 1.111 117 R CA 1.303 57.482 56.100 0.132 0.000 0.976 117 R CB -0.286 30.134 30.300 0.201 0.000 0.870 117 R HN 0.352 nan 8.270 nan 0.000 0.445 118 A N 0.060 122.957 122.820 0.128 0.000 1.968 118 A HA -0.082 4.238 4.320 -0.001 0.000 0.217 118 A C 1.633 179.126 177.584 -0.152 0.000 1.169 118 A CA 0.874 52.881 52.037 -0.051 0.000 0.638 118 A CB -0.321 18.658 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 -0.002 4.524 4.527 -0.001 0.000 0.298 119 F C 2.182 177.964 175.800 -0.029 0.000 1.088 119 F CA 1.181 59.180 58.000 -0.002 0.000 1.358 119 F CB -0.163 38.848 39.000 0.018 0.000 1.040 119 F HN 0.150 nan 8.300 nan 0.000 0.505 120 K N -0.400 120.079 120.400 0.131 0.000 2.296 120 K HA 0.090 4.409 4.320 -0.001 0.000 0.200 120 K C 1.859 178.453 176.600 -0.010 0.000 1.048 120 K CA 0.880 57.198 56.287 0.052 0.000 0.966 120 K CB -0.193 32.329 32.500 0.037 0.000 0.754 120 K HN 0.156 nan 8.250 nan 0.000 0.466 121 A N 0.709 123.494 122.820 -0.057 0.000 2.251 121 A HA 0.214 4.534 4.320 -0.001 0.000 0.209 121 A C 1.122 178.643 177.584 -0.105 0.000 1.187 121 A CA 0.612 52.576 52.037 -0.121 0.000 0.823 121 A CB -0.201 18.655 19.000 -0.240 0.000 0.846 121 A HN 0.347 nan 8.150 nan 0.000 0.486 122 G N -0.067 108.699 108.800 -0.058 0.000 2.225 122 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.264 122 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.264 122 G C -0.143 174.676 174.900 -0.135 0.000 1.060 122 G CA 0.447 45.506 45.100 -0.069 0.000 0.833 122 G HN 0.400 nan 8.290 nan 0.000 0.498 123 K N -0.402 119.919 120.400 -0.132 0.000 2.295 123 K HA 0.591 4.911 4.320 -0.001 0.000 0.239 123 K C 0.057 176.553 176.600 -0.173 0.000 0.991 123 K CA -0.954 55.218 56.287 -0.193 0.000 0.845 123 K CB 1.066 33.465 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 -0.001 0.000 0.351 124 H C -0.386 174.947 175.328 0.008 0.000 1.151 124 H CA -0.460 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 3.284 123.294 119.914 0.159 0.000 2.487 125 V HA 0.188 4.307 4.120 -0.001 0.000 0.298 125 V C -0.429 175.745 176.094 0.132 0.000 1.028 125 V CA -0.759 61.545 62.300 0.008 0.000 0.860 125 V CB 1.479 33.090 31.823 -0.353 0.000 0.991 125 V HN 0.664 nan 8.190 nan 0.000 0.427 126 M N 5.891 125.566 119.600 0.124 0.000 2.149 126 M HA 0.629 5.108 4.480 -0.001 0.000 0.342 126 M C -0.884 175.459 176.300 0.072 0.000 1.068 126 M CA 0.209 55.521 55.300 0.019 0.000 0.991 126 M CB 1.002 33.466 32.600 -0.227 0.000 1.596 126 M HN 0.774 nan 8.290 nan 0.000 0.439 127 C N 4.643 123.976 119.300 0.055 0.000 2.507 127 C HA 0.650 5.110 4.460 -0.001 0.000 0.319 127 C C -0.061 174.937 174.990 0.014 0.000 1.208 127 C CA -0.551 58.480 59.018 0.022 0.000 1.619 127 C CB 1.478 29.207 27.740 -0.017 0.000 2.230 127 C HN 0.893 nan 8.230 nan 0.000 0.492 128 E N 2.075 122.238 120.200 -0.061 0.000 2.371 128 E HA 0.269 4.618 4.350 -0.001 0.000 0.257 128 E C -0.325 176.275 176.600 -0.001 0.000 1.134 128 E CA -0.009 56.408 56.400 0.028 0.000 0.919 128 E CB 0.938 30.694 29.700 0.093 0.000 1.025 128 E HN 0.738 nan 8.360 nan 0.000 0.438 129 K N 1.352 121.716 120.400 -0.059 0.000 2.185 129 K HA 0.429 4.748 4.320 -0.001 0.000 0.271 129 K C -2.328 174.320 176.600 0.081 0.000 1.013 129 K CA -1.429 54.778 56.287 -0.134 0.000 0.943 129 K CB 0.137 32.392 32.500 -0.409 0.000 0.998 129 K HN 0.083 nan 8.250 nan 0.000 0.468 130 P HA 0.040 nan 4.420 nan 0.000 0.286 130 P C 0.391 177.780 177.300 0.149 0.000 1.261 130 P CA -0.682 62.446 63.100 0.046 0.000 0.821 130 P CB 1.223 32.948 31.700 0.042 0.000 1.013 131 M N 1.382 121.054 119.600 0.121 0.000 2.147 131 M HA -0.240 4.240 4.480 -0.001 0.000 0.253 131 M C 0.520 176.960 176.300 0.234 0.000 1.075 131 M CA 2.498 57.902 55.300 0.174 0.000 1.085 131 M CB -0.225 32.452 32.600 0.127 0.000 1.305 131 M HN 0.591 nan 8.290 nan 0.000 0.409 132 A N -2.280 120.616 122.820 0.126 0.000 2.493 132 A HA 0.436 4.755 4.320 -0.001 0.000 0.300 132 A C 0.367 177.961 177.584 0.018 0.000 1.152 132 A CA -0.003 52.073 52.037 0.066 0.000 0.643 132 A CB 0.161 19.206 19.000 0.075 0.000 1.316 132 A HN 0.353 nan 8.150 nan 0.000 0.469 133 T N -1.897 112.656 114.554 -0.001 0.000 3.069 133 T HA 0.451 4.800 4.350 -0.001 0.000 0.252 133 T C 0.570 175.282 174.700 0.020 0.000 1.053 133 T CA 0.889 62.995 62.100 0.010 0.000 0.964 133 T CB -0.624 68.241 68.868 -0.004 0.000 1.005 133 T HN 1.939 nan 8.240 nan 0.000 0.532 134 S N -0.554 115.155 115.700 0.015 0.000 2.588 134 S HA 0.541 5.011 4.470 -0.001 0.000 0.275 134 S C 0.694 175.294 174.600 0.000 0.000 1.130 134 S CA -0.570 57.635 58.200 0.008 0.000 0.855 134 S CB 1.716 64.917 63.200 0.002 0.000 1.116 134 S HN -0.094 nan 8.310 nan 0.000 0.472 135 V N 1.976 121.877 119.914 -0.021 0.000 2.548 135 V HA 0.010 4.129 4.120 -0.001 0.000 0.249 135 V C 2.918 178.991 176.094 -0.035 0.000 1.055 135 V CA 2.167 64.440 62.300 -0.046 0.000 1.065 135 V CB -1.466 30.300 31.823 -0.095 0.000 0.681 135 V HN 0.988 nan 8.190 nan 0.000 0.462 136 A N -0.242 122.563 122.820 -0.026 0.000 1.969 136 A HA -0.201 4.119 4.320 -0.001 0.000 0.218 136 A C 1.971 179.556 177.584 0.001 0.000 1.169 136 A CA 1.788 53.815 52.037 -0.017 0.000 0.635 136 A CB -0.469 18.521 19.000 -0.016 0.000 0.810 136 A HN 0.491 nan 8.150 nan 0.000 0.445 137 D N -0.829 119.578 120.400 0.011 0.000 2.183 137 D HA -0.068 4.572 4.640 -0.001 0.000 0.203 137 D C 1.893 178.222 176.300 0.049 0.000 0.969 137 D CA 0.856 54.874 54.000 0.030 0.000 0.842 137 D CB -0.382 40.437 40.800 0.032 0.000 0.957 137 D HN 0.422 nan 8.370 nan 0.000 0.484 138 C N 0.194 119.519 119.300 0.041 0.000 2.446 138 C HA -0.077 4.383 4.460 -0.001 0.000 0.277 138 C C 2.620 177.639 174.990 0.048 0.000 1.275 138 C CA 0.404 59.455 59.018 0.055 0.000 1.727 138 C CB -0.571 27.191 27.740 0.036 0.000 2.010 138 C HN 0.297 nan 8.230 nan 0.000 0.486 139 Q N 0.912 120.725 119.800 0.021 0.000 2.119 139 Q HA -0.071 4.269 4.340 -0.001 0.000 0.201 139 Q C 2.317 178.327 176.000 0.017 0.000 0.972 139 Q CA 1.581 57.390 55.803 0.010 0.000 0.847 139 Q CB -0.356 28.376 28.738 -0.010 0.000 0.903 139 Q HN 0.532 nan 8.270 nan 0.000 0.433 140 R N -0.932 119.583 120.500 0.026 0.000 2.096 140 R HA -0.051 4.288 4.340 -0.001 0.000 0.235 140 R C 2.318 178.652 176.300 0.055 0.000 1.127 140 R CA 1.639 57.759 56.100 0.032 0.000 0.968 140 R CB -0.203 30.119 30.300 0.037 0.000 0.861 140 R HN 0.363 nan 8.270 nan 0.000 0.440 141 M N -0.078 119.576 119.600 0.089 0.000 2.175 141 M HA -0.137 4.343 4.480 -0.001 0.000 0.264 141 M C 2.123 178.476 176.300 0.088 0.000 1.063 141 M CA 1.515 56.911 55.300 0.161 0.000 1.119 141 M CB -0.037 32.676 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 0.038 0.000 2.286 142 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 142 I C 1.687 177.753 176.117 -0.086 0.000 1.104 142 I CA 1.019 62.309 61.300 -0.016 0.000 1.397 142 I CB -0.415 37.596 38.000 0.019 0.000 1.072 142 I HN 0.219 nan 8.210 nan 0.000 0.417 143 D N 1.064 121.430 120.400 -0.056 0.000 2.144 143 D HA -0.116 4.524 4.640 -0.001 0.000 0.200 143 D C 2.210 178.447 176.300 -0.106 0.000 0.978 143 D CA 1.425 55.387 54.000 -0.064 0.000 0.833 143 D CB -0.072 40.710 40.800 -0.028 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 -0.001 0.000 0.218 144 A C 2.224 179.531 177.584 -0.461 0.000 1.169 144 A CA 1.771 53.732 52.037 -0.127 0.000 0.635 144 A CB -0.410 18.634 19.000 0.073 0.000 0.810 144 A HN 0.221 nan 8.150 nan 0.000 0.445 145 A N -0.315 122.007 122.820 -0.829 0.000 1.930 145 A HA -0.041 4.279 4.320 -0.001 0.000 0.215 145 A C 2.095 179.350 177.584 -0.549 0.000 1.176 145 A CA 1.594 52.827 52.037 -1.340 0.000 0.632 145 A CB -0.312 18.073 19.000 -1.025 0.000 0.819 145 A HN 0.474 nan 8.150 nan 0.000 0.445 146 K N -0.326 119.886 120.400 -0.313 0.000 2.057 146 K HA -0.015 4.305 4.320 -0.001 0.000 0.206 146 K C 2.221 178.746 176.600 -0.126 0.000 1.050 146 K CA 1.052 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 0.838 123.579 122.820 -0.132 0.000 1.969 147 A HA -0.035 4.285 4.320 -0.001 0.000 0.218 147 A C 2.153 179.692 177.584 -0.073 0.000 1.169 147 A CA 1.687 53.674 52.037 -0.083 0.000 0.635 147 A CB -0.373 18.588 19.000 -0.065 0.000 0.810 147 A HN 0.331 nan 8.150 nan 0.000 0.445 148 A N -1.530 121.224 122.820 -0.109 0.000 2.132 148 A HA 0.150 4.470 4.320 -0.001 0.000 0.213 148 A C 1.004 178.559 177.584 -0.049 0.000 1.154 148 A CA 0.720 52.725 52.037 -0.053 0.000 0.753 148 A CB -0.511 18.496 19.000 0.012 0.000 0.826 148 A HN 0.646 nan 8.150 nan 0.000 0.469 149 N N -0.922 117.733 118.700 -0.074 0.000 2.783 149 N HA -0.124 4.616 4.740 -0.001 0.000 0.247 149 N C -1.043 174.470 175.510 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 0.882 121.276 120.400 -0.010 0.000 2.350 150 K HA 0.443 4.763 4.320 -0.001 0.000 0.241 150 K C -0.076 176.660 176.600 0.226 0.000 0.994 150 K CA -0.526 55.845 56.287 0.140 0.000 0.839 150 K CB 1.217 33.836 32.500 0.198 0.000 1.244 150 K HN 0.075 nan 8.250 nan 0.000 0.443 151 K N 0.820 121.523 120.400 0.504 0.000 2.174 151 K HA 0.409 4.728 4.320 -0.001 0.000 0.275 151 K C -0.588 176.268 176.600 0.427 0.000 1.015 151 K CA -0.357 56.136 56.287 0.343 0.000 0.933 151 K CB 0.795 33.429 32.500 0.222 0.000 1.025 151 K HN 0.311 nan 8.250 nan 0.000 0.463 152 L N 4.860 126.271 121.223 0.313 0.000 2.376 152 L HA 0.482 4.822 4.340 -0.001 0.000 0.275 152 L C -1.415 175.597 176.870 0.236 0.000 0.987 152 L CA -0.593 54.463 54.840 0.359 0.000 0.828 152 L CB 1.392 43.656 42.059 0.341 0.000 1.249 152 L HN 0.747 nan 8.230 nan 0.000 0.409 153 M N 5.091 124.814 119.600 0.204 0.000 2.395 153 M HA 0.518 4.998 4.480 -0.001 0.000 0.307 153 M C -1.367 175.019 176.300 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 34.694 32.600 0.141 0.000 1.662 153 M HN 0.347 nan 8.290 nan 0.000 0.440 154 I N 3.023 123.700 120.570 0.177 0.000 2.428 154 I HA 0.297 4.467 4.170 -0.001 0.000 0.296 154 I C 1.156 177.291 176.117 0.029 0.000 0.985 154 I CA -0.467 60.881 61.300 0.080 0.000 1.260 154 I CB 1.092 39.151 38.000 0.099 0.000 1.389 154 I HN 0.937 nan 8.210 nan 0.000 0.484 155 G N 5.957 114.718 108.800 -0.065 0.000 3.180 155 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.252 155 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.252 155 G C -0.234 174.636 174.900 -0.049 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 0.839 121.165 120.300 0.044 0.000 2.636 156 Y HA 0.145 4.694 4.550 -0.000 0.000 0.341 156 Y C 2.072 177.938 175.900 -0.056 0.000 1.169 156 Y CA -0.960 57.044 58.100 -0.161 0.000 1.498 156 Y CB 0.394 38.454 38.460 -0.667 0.000 1.362 156 Y HN 0.543 nan 8.280 nan 0.000 0.494 157 R N -1.045 119.578 120.500 0.205 0.000 2.159 157 R HA -0.148 4.192 4.340 -0.001 0.000 0.237 157 R C 1.268 177.629 176.300 0.101 0.000 1.131 157 R CA 1.739 57.947 56.100 0.180 0.000 0.982 157 R CB -1.076 29.270 30.300 0.077 0.000 0.868 157 R HN 0.504 nan 8.270 nan 0.000 0.453 158 C N 0.698 120.064 119.300 0.110 0.000 2.472 158 C HA 0.054 4.513 4.460 -0.001 0.000 0.278 158 C C 1.703 176.652 174.990 -0.069 0.000 1.447 158 C CA 0.256 59.331 59.018 0.094 0.000 1.773 158 C CB -1.443 26.496 27.740 0.331 0.000 1.793 158 C HN 0.572 nan 8.230 nan 0.000 0.544 159 H N -2.239 116.622 119.070 -0.347 0.000 2.548 159 H HA 0.010 4.566 4.556 -0.000 0.000 0.265 159 H C 0.740 175.457 175.328 -1.018 0.000 0.969 159 H CA 0.796 56.385 56.048 -0.765 0.000 1.155 159 H CB 0.237 29.460 29.762 -0.899 0.000 1.394 159 H HN 0.567 nan 8.280 nan 0.000 0.570 160 Y N -0.372 119.909 120.300 -0.031 0.000 2.588 160 Y HA 0.139 4.689 4.550 -0.000 0.000 0.247 160 Y C -0.070 175.785 175.900 -0.075 0.000 1.157 160 Y CA -0.799 57.255 58.100 -0.077 0.000 1.215 160 Y CB 0.427 38.830 38.460 -0.095 0.000 1.245 160 Y HN 0.043 nan 8.280 nan 0.000 0.534 161 D N 0.988 121.370 120.400 -0.031 0.000 2.225 161 D HA 0.220 4.860 4.640 -0.001 0.000 0.248 161 D C -1.958 174.328 176.300 -0.024 0.000 1.096 161 D CA -2.209 51.774 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 -0.147 nan 4.420 nan 0.000 0.216 162 P C 1.341 178.644 177.300 0.005 0.000 1.150 162 P CA 1.045 64.147 63.100 0.004 0.000 0.837 162 P CB 0.112 31.823 31.700 0.019 0.000 0.786 163 M N -1.366 118.241 119.600 0.011 0.000 2.200 163 M HA -0.049 4.431 4.480 -0.001 0.000 0.265 163 M C 1.728 178.047 176.300 0.031 0.000 1.066 163 M CA 1.346 56.657 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 0.001 nan 8.290 nan 0.000 0.420 164 N N -0.241 118.478 118.700 0.031 0.000 2.270 164 N HA -0.100 4.640 4.740 -0.001 0.000 0.181 164 N C 1.642 177.151 175.510 -0.001 0.000 1.016 164 N CA 0.796 53.883 53.050 0.063 0.000 0.870 164 N CB 0.107 38.628 38.487 0.057 0.000 0.979 164 N HN 0.158 nan 8.380 nan 0.000 0.431 165 R N 1.132 121.603 120.500 -0.048 0.000 2.115 165 R HA 0.126 4.466 4.340 -0.001 0.000 0.226 165 R C 1.988 178.274 176.300 -0.024 0.000 1.100 165 R CA 0.485 56.543 56.100 -0.069 0.000 0.980 165 R CB -1.026 29.231 30.300 -0.072 0.000 0.875 165 R HN 0.186 nan 8.270 nan 0.000 0.445 166 A N 0.744 123.562 122.820 -0.002 0.000 1.898 166 A HA -0.022 4.297 4.320 -0.001 0.000 0.216 166 A C 2.290 179.885 177.584 0.018 0.000 1.181 166 A CA 1.704 53.746 52.037 0.008 0.000 0.620 166 A CB -0.603 18.405 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 -0.001 0.000 0.216 167 A C 2.219 179.832 177.584 0.048 0.000 1.181 167 A CA 1.728 53.797 52.037 0.054 0.000 0.620 167 A CB -0.872 18.188 19.000 0.101 0.000 0.819 167 A HN 0.362 nan 8.150 nan 0.000 0.442 168 V N 0.209 120.152 119.914 0.048 0.000 2.358 168 V HA -0.259 3.861 4.120 -0.001 0.000 0.246 168 V C 2.552 178.651 176.094 0.008 0.000 1.047 168 V CA 2.439 64.760 62.300 0.035 0.000 1.035 168 V CB -0.621 31.210 31.823 0.013 0.000 0.658 168 V HN 0.741 nan 8.190 nan 0.000 0.452 169 K N 0.835 121.235 120.400 0.001 0.000 2.026 169 K HA -0.210 4.109 4.320 -0.001 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 -0.001 0.000 0.211 170 L C 1.980 178.844 176.870 -0.009 0.000 1.107 170 L CA 1.336 56.174 54.840 -0.003 0.000 0.783 170 L CB -0.342 41.717 42.059 0.001 0.000 0.919 170 L HN 0.114 nan 8.230 nan 0.000 0.442 171 I N -0.482 120.083 120.570 -0.009 0.000 2.286 171 I HA -0.144 4.025 4.170 -0.001 0.000 0.245 171 I C 2.581 178.682 176.117 -0.027 0.000 1.104 171 I CA 0.719 62.005 61.300 -0.023 0.000 1.397 171 I CB -0.143 37.839 38.000 -0.029 0.000 1.072 171 I HN 0.223 nan 8.210 nan 0.000 0.417 172 R N 0.980 121.469 120.500 -0.020 0.000 2.148 172 R HA -0.093 4.247 4.340 -0.001 0.000 0.227 172 R C 1.557 177.848 176.300 -0.014 0.000 1.103 172 R CA 0.973 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 -0.290 119.903 120.200 -0.013 0.000 2.476 173 E HA 0.029 4.379 4.350 -0.001 0.000 0.191 173 E C -0.334 176.258 176.600 -0.015 0.000 1.064 173 E CA -0.153 56.240 56.400 -0.012 0.000 0.866 173 E CB -0.004 29.690 29.700 -0.010 0.000 0.952 173 E HN 0.183 nan 8.360 nan 0.000 0.492 174 N N 0.902 119.591 118.700 -0.018 0.000 2.747 174 N HA -0.224 4.516 4.740 -0.001 0.000 0.249 174 N C 0.408 175.906 175.510 -0.019 0.000 1.107 174 N CA 0.573 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 4.396 4.340 -0.001 0.000 0.205 175 Q C 1.444 177.433 176.000 -0.017 0.000 0.954 175 Q CA 0.824 56.617 55.803 -0.017 0.000 0.901 175 Q CB 0.251 28.980 28.738 -0.014 0.000 0.981 175 Q HN 0.607 nan 8.270 nan 0.000 0.483 176 L N -1.340 119.871 121.223 -0.021 0.000 2.556 176 L HA 0.252 4.592 4.340 -0.001 0.000 0.226 176 L C 1.093 177.949 176.870 -0.023 0.000 1.089 176 L CA 0.332 55.159 54.840 -0.021 0.000 0.864 176 L CB 0.115 42.158 42.059 -0.027 0.000 1.067 176 L HN 0.270 nan 8.230 nan 0.000 0.477 177 G N 1.380 110.165 108.800 -0.025 0.000 2.484 177 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.225 177 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.225 177 G C -0.314 174.567 174.900 -0.032 0.000 1.250 177 G CA -0.177 44.908 45.100 -0.025 0.000 0.926 177 G HN 0.188 nan 8.290 nan 0.000 0.581 178 K N 0.815 121.197 120.400 -0.030 0.000 2.349 178 K HA 0.519 4.838 4.320 -0.001 0.000 0.289 178 K C 0.603 177.177 176.600 -0.044 0.000 1.064 178 K CA -0.508 55.758 56.287 -0.036 0.000 0.947 178 K CB -0.045 32.438 32.500 -0.028 0.000 1.007 178 K HN 0.488 nan 8.250 nan 0.000 0.478 179 L N 3.996 125.182 121.223 -0.062 0.000 2.410 179 L HA 0.239 4.578 4.340 -0.001 0.000 0.273 179 L C 1.219 178.045 176.870 -0.073 0.000 1.152 179 L CA 0.001 54.794 54.840 -0.079 0.000 0.855 179 L CB 1.064 43.050 42.059 -0.120 0.000 1.129 179 L HN 1.032 nan 8.230 nan 0.000 0.463 180 G N 2.655 111.417 108.800 -0.062 0.000 2.663 180 G HA2 0.259 4.218 3.960 -0.001 0.000 0.200 180 G HA3 0.259 4.218 3.960 -0.001 0.000 0.200 180 G C -0.226 174.653 174.900 -0.035 0.000 1.114 180 G CA 0.025 45.100 45.100 -0.042 0.000 0.861 180 G HN 0.423 nan 8.290 nan 0.000 0.702 181 M N 1.667 121.239 119.600 -0.046 0.000 2.271 181 M HA 0.669 5.149 4.480 -0.001 0.000 0.285 181 M C -1.840 174.419 176.300 -0.069 0.000 1.059 181 M CA -0.718 54.566 55.300 -0.027 0.000 0.940 181 M CB 2.391 34.999 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 0.809 4.929 4.120 -0.001 0.000 0.305 182 V C -0.580 175.370 176.094 -0.241 0.000 1.043 182 V CA -0.534 61.665 62.300 -0.169 0.000 0.888 182 V CB 2.261 33.944 31.823 -0.234 0.000 0.995 182 V HN 0.870 nan 8.190 nan 0.000 0.429 183 T N 2.751 117.137 114.554 -0.279 0.000 2.879 183 T HA 0.639 4.989 4.350 -0.001 0.000 0.290 183 T C -0.190 174.347 174.700 -0.271 0.000 0.993 183 T CA -0.571 61.256 62.100 -0.455 0.000 0.975 183 T CB 1.616 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 -0.301 0.000 2.907 184 T HA 0.793 5.143 4.350 -0.001 0.000 0.292 184 T C -1.617 173.046 174.700 -0.061 0.000 1.043 184 T CA -0.829 61.241 62.100 -0.051 0.000 1.003 184 T CB 2.144 70.930 68.868 -0.137 0.000 1.084 184 T HN 0.354 nan 8.240 nan 0.000 0.483 185 D N 1.488 121.952 120.400 0.107 0.000 2.891 185 D HA 0.365 5.005 4.640 -0.001 0.000 0.224 185 D C -1.385 174.974 176.300 0.099 0.000 1.321 185 D CA -0.447 53.577 54.000 0.040 0.000 0.929 185 D CB 1.919 42.715 40.800 -0.007 0.000 1.551 185 D HN 0.674 nan 8.370 nan 0.000 0.574 186 N N 0.588 119.360 118.700 0.121 0.000 2.461 186 N HA 0.544 5.284 4.740 -0.001 0.000 0.284 186 N C -1.352 174.205 175.510 0.079 0.000 1.049 186 N CA -0.490 52.624 53.050 0.108 0.000 0.889 186 N CB 1.776 40.390 38.487 0.211 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 5.187 4.470 -0.001 0.000 0.272 187 S C -1.741 172.893 174.600 0.057 0.000 1.141 187 S CA -0.901 57.334 58.200 0.058 0.000 0.843 187 S CB 2.702 65.934 63.200 0.054 0.000 1.122 187 S HN 0.324 nan 8.310 nan 0.000 0.468 188 D N 0.252 120.717 120.400 0.110 0.000 2.745 188 D HA 0.276 4.916 4.640 -0.001 0.000 0.221 188 D C -1.254 175.138 176.300 0.153 0.000 1.237 188 D CA -0.384 53.676 54.000 0.100 0.000 0.781 188 D CB 2.272 43.114 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 0.080 4.200 4.120 -0.001 0.000 0.276 189 V C 0.809 176.930 176.094 0.044 0.000 1.030 189 V CA -0.072 62.286 62.300 0.098 0.000 1.033 189 V CB 0.597 32.459 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 4.720 4.480 -0.001 0.000 0.346 190 M C -0.436 175.781 176.300 -0.139 0.000 1.499 190 M CA -0.081 55.124 55.300 -0.158 0.000 1.128 190 M CB 0.111 32.517 32.600 -0.323 0.000 1.809 190 M HN 0.664 nan 8.290 nan 0.000 0.464 191 D N 3.560 123.874 120.400 -0.142 0.000 2.414 191 D HA 0.181 4.820 4.640 -0.001 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 3.009 122.720 119.800 -0.148 0.000 2.436 192 Q HA -0.095 4.245 4.340 -0.001 0.000 0.209 192 Q C 0.048 175.991 176.000 -0.095 0.000 0.965 192 Q CA 0.675 56.392 55.803 -0.144 0.000 0.910 192 Q CB 0.011 28.656 28.738 -0.154 0.000 0.980 192 Q HN 0.370 nan 8.270 nan 0.000 0.491 193 N N 1.296 119.952 118.700 -0.072 0.000 2.416 193 N HA -0.037 4.702 4.740 -0.001 0.000 0.177 193 N C -0.089 175.400 175.510 -0.036 0.000 1.036 193 N CA 0.489 53.511 53.050 -0.046 0.000 0.901 193 N CB -0.025 38.441 38.487 -0.035 0.000 0.976 193 N HN 0.300 nan 8.380 nan 0.000 0.444 194 D N 1.109 121.481 120.400 -0.047 0.000 2.351 194 D HA 0.100 4.740 4.640 -0.001 0.000 0.251 194 D C -1.659 174.619 176.300 -0.036 0.000 1.137 194 D CA -1.921 52.059 54.000 -0.033 0.000 0.879 194 D CB 1.842 42.614 40.800 -0.047 0.000 1.181 194 D HN -0.015 nan 8.370 nan 0.000 0.448 195 P HA -0.014 nan 4.420 nan 0.000 0.221 195 P C 0.765 178.110 177.300 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 -0.001 0.000 0.218 196 A C 2.049 179.452 177.584 -0.302 0.000 1.163 196 A CA 1.166 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 -0.594 119.038 119.800 -0.280 0.000 2.408 197 Q HA -0.012 4.328 4.340 -0.001 0.000 0.205 197 Q C 1.670 177.433 176.000 -0.395 0.000 0.919 197 Q CA 0.568 56.118 55.803 -0.421 0.000 0.932 197 Q CB -0.112 28.445 28.738 -0.301 0.000 1.058 197 Q HN 0.795 nan 8.270 nan 0.000 0.517 198 Q N 0.217 119.880 119.800 -0.228 0.000 2.124 198 Q HA -0.123 4.217 4.340 -0.001 0.000 0.202 198 Q C 1.872 177.854 176.000 -0.030 0.000 0.977 198 Q CA 1.490 57.233 55.803 -0.101 0.000 0.850 198 Q CB -0.095 28.639 28.738 -0.007 0.000 0.901 198 Q HN 0.623 nan 8.270 nan 0.000 0.429 199 W N -0.238 121.043 121.300 -0.032 0.000 2.770 199 W HA 0.094 4.753 4.660 -0.001 0.000 0.256 199 W C 0.948 177.456 176.519 -0.018 0.000 1.291 199 W CA -0.002 57.328 57.345 -0.026 0.000 1.396 199 W CB -0.300 29.144 29.460 -0.025 0.000 1.114 199 W HN 0.008 nan 8.180 nan 0.000 0.637 200 R N 1.024 121.218 120.500 -0.510 0.000 2.189 200 R HA 0.031 4.371 4.340 -0.001 0.000 0.218 200 R C 2.227 178.438 176.300 -0.149 0.000 1.074 200 R CA 0.971 56.800 56.100 -0.452 0.000 0.991 200 R CB -0.235 29.647 30.300 -0.698 0.000 0.883 200 R HN 0.263 nan 8.270 nan 0.000 0.457 201 L N 0.186 121.325 121.223 -0.140 0.000 2.446 201 L HA 0.066 4.405 4.340 -0.001 0.000 0.219 201 L C 0.562 177.428 176.870 -0.007 0.000 1.116 201 L CA 0.283 55.074 54.840 -0.081 0.000 0.844 201 L CB -0.048 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 4.456 4.340 -0.001 0.000 0.334 202 R C 1.134 177.480 176.300 0.077 0.000 1.036 202 R CA -0.139 55.995 56.100 0.056 0.000 0.878 202 R CB 1.446 31.794 30.300 0.080 0.000 1.067 202 R HN -0.088 nan 8.270 nan 0.000 0.457 203 R N 2.949 123.476 120.500 0.044 0.000 2.105 203 R HA -0.174 4.165 4.340 -0.001 0.000 0.239 203 R C 2.212 178.532 176.300 0.032 0.000 1.135 203 R CA 2.384 58.502 56.100 0.029 0.000 0.967 203 R CB -0.702 29.595 30.300 -0.006 0.000 0.861 203 R HN 0.877 nan 8.270 nan 0.000 0.442 204 E N 0.151 120.369 120.200 0.029 0.000 2.204 204 E HA 0.055 4.405 4.350 -0.001 0.000 0.194 204 E C 2.104 178.718 176.600 0.024 0.000 0.989 204 E CA 1.515 57.926 56.400 0.019 0.000 0.824 204 E CB -0.315 29.391 29.700 0.010 0.000 0.756 204 E HN 0.640 nan 8.360 nan 0.000 0.477 205 L N -1.475 119.788 121.223 0.066 0.000 2.362 205 L HA 0.326 4.665 4.340 -0.001 0.000 0.204 205 L C 2.932 179.890 176.870 0.145 0.000 1.060 205 L CA 0.880 55.764 54.840 0.074 0.000 0.827 205 L CB 0.233 42.385 42.059 0.155 0.000 1.027 205 L HN 0.361 nan 8.230 nan 0.000 0.474 206 A N -0.524 122.450 122.820 0.256 0.000 1.935 206 A HA 0.218 4.538 4.320 -0.001 0.000 0.214 206 A C 1.844 179.527 177.584 0.164 0.000 1.178 206 A CA 1.189 53.415 52.037 0.315 0.000 0.640 206 A CB -0.543 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 -2.825 106.034 108.800 0.098 0.000 2.176 207 G HA2 0.297 4.257 3.960 -0.001 0.000 0.253 207 G HA3 0.297 4.257 3.960 -0.001 0.000 0.253 207 G C 0.952 175.895 174.900 0.072 0.000 0.979 207 G CA 0.565 45.703 45.100 0.063 0.000 0.641 207 G HN 2.230 nan 8.290 nan 0.000 0.530 208 G N -2.300 106.546 108.800 0.077 0.000 2.336 208 G HA2 0.635 4.595 3.960 -0.001 0.000 0.300 208 G HA3 0.635 4.595 3.960 -0.001 0.000 0.300 208 G C 0.446 175.430 174.900 0.140 0.000 1.375 208 G CA 0.781 45.919 45.100 0.062 0.000 0.885 208 G HN 1.490 nan 8.290 nan 0.000 0.599 209 G N -0.505 108.384 108.800 0.148 0.000 3.229 209 G HA2 0.490 4.450 3.960 -0.001 0.000 0.165 209 G HA3 0.490 4.450 3.960 -0.001 0.000 0.165 209 G C 1.999 176.895 174.900 -0.006 0.000 1.753 209 G CA 1.611 46.823 45.100 0.186 0.000 1.054 209 G HN 1.902 nan 8.290 nan 0.000 0.544 210 S N -0.436 114.982 115.700 -0.469 0.000 2.419 210 S HA -0.154 4.316 4.470 -0.001 0.000 0.235 210 S C 2.326 176.780 174.600 -0.244 0.000 1.019 210 S CA 1.679 59.431 58.200 -0.747 0.000 0.982 210 S CB -0.331 62.280 63.200 -0.982 0.000 0.789 210 S HN 0.378 nan 8.310 nan 0.000 0.490 211 L N 0.478 121.624 121.223 -0.130 0.000 2.109 211 L HA 0.187 4.527 4.340 -0.001 0.000 0.207 211 L C 2.428 179.197 176.870 -0.167 0.000 1.086 211 L CA 1.651 56.367 54.840 -0.207 0.000 0.760 211 L CB -0.726 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 -0.846 118.732 119.600 -0.036 0.000 2.200 212 M HA -0.141 4.338 4.480 -0.001 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 0.400 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 4.643 4.640 -0.001 0.000 0.214 213 D C 1.724 178.113 176.300 0.147 0.000 0.967 213 D CA 0.946 55.016 54.000 0.116 0.000 0.871 213 D CB 0.360 41.276 40.800 0.193 0.000 1.020 213 D HN 0.433 nan 8.370 nan 0.000 0.474 214 I N -4.029 116.622 120.570 0.136 0.000 4.456 214 I HA 0.483 4.652 4.170 -0.001 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 2.037 110.918 108.800 0.136 0.000 2.484 215 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.218 215 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.218 215 G C 1.562 176.493 174.900 0.052 0.000 1.130 215 G CA 0.496 45.696 45.100 0.167 0.000 0.784 215 G HN 0.458 nan 8.290 nan 0.000 0.543 216 I N -0.688 119.857 120.570 -0.041 0.000 2.454 216 I HA -0.156 4.013 4.170 -0.001 0.000 0.254 216 I C 2.111 178.217 176.117 -0.019 0.000 1.156 216 I CA 1.000 62.242 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 -0.001 0.000 0.290 217 Y C 2.576 178.663 175.900 0.312 0.000 1.137 217 Y CA 1.571 59.843 58.100 0.287 0.000 1.163 217 Y CB -0.952 37.688 38.460 0.300 0.000 0.988 217 Y HN 0.160 nan 8.280 nan 0.000 0.518 218 G N -0.694 108.381 108.800 0.458 0.000 2.421 218 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.217 218 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.217 218 G C 1.597 176.533 174.900 0.060 0.000 1.143 218 G CA 0.822 46.042 45.100 0.200 0.000 0.784 218 G HN 0.332 nan 8.290 nan 0.000 0.541 219 L N 0.835 122.150 121.223 0.154 0.000 2.044 219 L HA 0.108 4.448 4.340 -0.001 0.000 0.205 219 L C 2.168 179.012 176.870 -0.043 0.000 1.075 219 L CA 1.999 56.871 54.840 0.054 0.000 0.747 219 L CB -0.646 41.324 42.059 -0.148 0.000 0.903 219 L HN 0.236 nan 8.230 nan 0.000 0.435 220 N N -0.350 118.320 118.700 -0.049 0.000 2.188 220 N HA -0.143 4.597 4.740 -0.001 0.000 0.184 220 N C 1.789 177.119 175.510 -0.299 0.000 1.018 220 N CA 1.238 54.254 53.050 -0.056 0.000 0.858 220 N CB -0.134 38.365 38.487 0.020 0.000 0.989 220 N HN 0.526 nan 8.380 nan 0.000 0.426 221 G N -0.106 108.387 108.800 -0.513 0.000 2.418 221 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.217 221 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.217 221 G C 1.515 175.798 174.900 -1.028 0.000 1.158 221 G CA 1.281 45.657 45.100 -1.207 0.000 0.771 221 G HN 0.316 nan 8.290 nan 0.000 0.545 222 T N 0.603 114.781 114.554 -0.626 0.000 2.746 222 T HA -0.077 4.272 4.350 -0.001 0.000 0.267 222 T C 2.537 177.004 174.700 -0.387 0.000 1.039 222 T CA 1.202 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 0.401 120.755 120.500 -0.244 0.000 2.075 223 R HA -0.087 4.253 4.340 -0.001 0.000 0.232 223 R C 2.481 178.575 176.300 -0.344 0.000 1.126 223 R CA 1.732 57.738 56.100 -0.157 0.000 0.963 223 R CB -0.489 29.859 30.300 0.080 0.000 0.858 223 R HN 0.666 nan 8.270 nan 0.000 0.435 224 Y N -0.636 119.566 120.300 -0.163 0.000 2.457 224 Y HA 0.100 4.649 4.550 -0.001 0.000 0.292 224 Y C 1.668 177.434 175.900 -0.224 0.000 1.125 224 Y CA 0.411 58.415 58.100 -0.159 0.000 1.254 224 Y CB -0.575 37.897 38.460 0.020 0.000 1.012 224 Y HN -0.094 nan 8.280 nan 0.000 0.555 225 L N -0.225 120.899 121.223 -0.164 0.000 2.131 225 L HA -0.032 4.307 4.340 -0.001 0.000 0.206 225 L C 2.306 179.039 176.870 -0.229 0.000 1.087 225 L CA 0.766 55.531 54.840 -0.124 0.000 0.767 225 L CB -0.265 41.677 42.059 -0.196 0.000 0.917 225 L HN 0.269 nan 8.230 nan 0.000 0.441 226 L N -0.711 120.284 121.223 -0.379 0.000 2.270 226 L HA 0.079 4.419 4.340 -0.001 0.000 0.210 226 L C 1.380 178.006 176.870 -0.408 0.000 1.104 226 L CA 0.757 55.338 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 0.498 nan 8.230 nan 0.000 0.450 227 G N 1.227 109.675 108.800 -0.587 0.000 2.182 227 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.248 227 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.248 227 G C -0.033 174.474 174.900 -0.655 0.000 1.042 227 G CA 0.579 45.206 45.100 -0.788 0.000 0.775 227 G HN 0.562 nan 8.290 nan 0.000 0.501 228 E N -1.528 118.345 120.200 -0.544 0.000 2.447 228 E HA 0.708 5.058 4.350 -0.001 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 1.066 30.787 29.700 0.036 0.000 1.409 228 E HN 0.017 nan 8.360 nan 0.000 0.461 229 E N 0.848 121.227 120.200 0.298 0.000 2.212 229 E HA 0.413 4.763 4.350 -0.001 0.000 0.270 229 E C -2.344 174.223 176.600 -0.054 0.000 0.956 229 E CA -2.206 54.327 56.400 0.223 0.000 0.825 229 E CB 1.542 31.354 29.700 0.187 0.000 1.167 229 E HN 0.334 nan 8.360 nan 0.000 0.400 230 P HA 0.249 nan 4.420 nan 0.000 0.282 230 P C 0.640 177.608 177.300 -0.554 0.000 1.249 230 P CA -0.174 62.379 63.100 -0.911 0.000 0.806 230 P CB 0.853 32.026 31.700 -0.879 0.000 0.984 231 I N -1.890 118.403 120.570 -0.462 0.000 4.070 231 I HA 0.410 4.580 4.170 -0.001 0.000 0.328 231 I C 0.330 176.265 176.117 -0.303 0.000 1.298 231 I CA 0.270 61.364 61.300 -0.344 0.000 1.173 231 I CB 0.437 38.310 38.000 -0.212 0.000 1.051 231 I HN 0.228 nan 8.210 nan 0.000 0.409 232 E N 0.772 120.791 120.200 -0.301 0.000 2.343 232 E HA 0.666 5.015 4.350 -0.001 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 -0.203 0.000 0.757 232 E CB 3.694 33.313 29.700 -0.135 0.000 1.218 232 E HN -0.006 nan 8.360 nan 0.000 0.435 233 V N 3.075 122.920 119.914 -0.116 0.000 2.971 233 V HA 0.626 4.745 4.120 -0.001 0.000 0.309 233 V C -0.994 175.103 176.094 0.004 0.000 1.130 233 V CA -0.548 61.719 62.300 -0.056 0.000 0.964 233 V CB 2.286 34.064 31.823 -0.074 0.000 1.029 233 V HN 0.636 nan 8.190 nan 0.000 0.427 234 R N 1.965 122.497 120.500 0.054 0.000 2.698 234 R HA 0.902 5.242 4.340 -0.001 0.000 0.275 234 R C -1.182 175.201 176.300 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 1.523 124.434 122.820 0.153 0.000 2.610 235 A HA 0.659 4.978 4.320 -0.001 0.000 0.291 235 A C -2.266 175.465 177.584 0.245 0.000 1.086 235 A CA -0.534 51.630 52.037 0.211 0.000 0.677 235 A CB 1.654 20.780 19.000 0.210 0.000 1.278 235 A HN 0.635 nan 8.150 nan 0.000 0.414 236 Y N -0.178 120.198 120.300 0.125 0.000 2.534 236 Y HA 0.725 5.274 4.550 -0.001 0.000 0.345 236 Y C -0.341 175.638 175.900 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 40.740 38.460 0.079 0.000 1.292 236 Y HN 1.076 nan 8.280 nan 0.000 0.459 237 T N 4.545 118.682 114.554 -0.694 0.000 2.903 237 T HA 0.587 4.937 4.350 -0.001 0.000 0.299 237 T C -2.465 171.885 174.700 -0.583 0.000 1.093 237 T CA -0.348 61.514 62.100 -0.397 0.000 1.002 237 T CB 1.064 69.838 68.868 -0.158 0.000 1.127 237 T HN 0.630 nan 8.240 nan 0.000 0.488 238 Y N 1.632 121.750 120.300 -0.302 0.000 2.513 238 Y HA 0.647 5.197 4.550 -0.001 0.000 0.340 238 Y C -1.276 174.543 175.900 -0.134 0.000 1.055 238 Y CA -0.430 57.568 58.100 -0.170 0.000 1.020 238 Y CB 2.139 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 3.623 118.886 115.700 -0.729 0.000 2.540 239 S HA 0.216 4.686 4.470 -0.001 0.000 0.275 239 S C -1.875 172.339 174.600 -0.644 0.000 1.123 239 S CA -0.947 56.952 58.200 -0.503 0.000 0.907 239 S CB 1.608 64.622 63.200 -0.310 0.000 1.081 239 S HN 0.743 nan 8.310 nan 0.000 0.476 240 D N 2.728 123.056 120.400 -0.122 0.000 2.383 240 D HA 0.238 4.878 4.640 -0.001 0.000 0.252 240 D C -1.076 175.245 176.300 0.035 0.000 1.166 240 D CA -1.664 52.368 54.000 0.053 0.000 0.879 240 D CB 0.906 41.845 40.800 0.232 0.000 1.164 240 D HN 0.114 nan 8.370 nan 0.000 0.462 241 P HA -0.106 nan 4.420 nan 0.000 0.225 241 P C 0.094 177.413 177.300 0.031 0.000 1.148 241 P CA 0.730 63.829 63.100 -0.002 0.000 0.779 241 P CB 0.301 31.997 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 -0.001 0.000 0.187 242 N C 0.399 175.932 175.510 0.039 0.000 1.099 242 N CA 0.216 53.291 53.050 0.042 0.000 0.867 242 N CB 0.126 38.641 38.487 0.046 0.000 0.974 242 N HN 0.188 nan 8.380 nan 0.000 0.477 243 D N 1.905 122.348 120.400 0.072 0.000 2.317 243 D HA -0.022 4.618 4.640 -0.001 0.000 0.252 243 D C 1.123 177.392 176.300 -0.051 0.000 1.174 243 D CA -0.032 53.994 54.000 0.043 0.000 0.866 243 D CB 1.442 42.357 40.800 0.191 0.000 1.127 243 D HN 0.316 nan 8.370 nan 0.000 0.467 244 E N 3.377 123.508 120.200 -0.114 0.000 2.347 244 E HA -0.157 4.193 4.350 -0.001 0.000 0.196 244 E C 1.133 177.586 176.600 -0.246 0.000 1.008 244 E CA 0.600 56.917 56.400 -0.139 0.000 0.852 244 E CB 0.169 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 -0.292 119.919 120.500 -0.483 0.000 2.119 245 R HA 0.037 4.376 4.340 -0.001 0.000 0.222 245 R C 0.433 176.293 176.300 -0.732 0.000 1.088 245 R CA 0.933 56.589 56.100 -0.740 0.000 0.984 245 R CB 0.035 29.601 30.300 -1.223 0.000 0.884 245 R HN 0.193 nan 8.270 nan 0.000 0.447 246 F N -0.331 119.609 119.950 -0.017 0.000 2.819 246 F HA 0.183 4.709 4.527 -0.000 0.000 0.294 246 F C 1.257 177.037 175.800 -0.033 0.000 1.166 246 F CA -0.611 57.382 58.000 -0.011 0.000 1.374 246 F CB 0.040 39.039 39.000 -0.002 0.000 0.956 246 F HN -0.259 nan 8.300 nan 0.000 0.509 247 V N -0.236 119.703 119.914 0.041 0.000 2.379 247 V HA -0.183 3.936 4.120 -0.001 0.000 0.245 247 V C 1.896 178.001 176.094 0.017 0.000 1.044 247 V CA 1.945 64.255 62.300 0.016 0.000 1.036 247 V CB -0.238 31.574 31.823 -0.019 0.000 0.664 247 V HN 0.402 nan 8.190 nan 0.000 0.453 248 E N -0.304 119.910 120.200 0.022 0.000 2.290 248 E HA 0.138 4.488 4.350 -0.001 0.000 0.197 248 E C 0.454 177.068 176.600 0.022 0.000 0.948 248 E CA 0.455 56.862 56.400 0.011 0.000 0.895 248 E CB 1.109 30.812 29.700 0.005 0.000 0.865 248 E HN 0.570 nan 8.360 nan 0.000 0.486 249 V N -0.001 119.965 119.914 0.088 0.000 3.046 249 V HA 0.361 4.481 4.120 -0.001 0.000 0.316 249 V C -0.282 175.916 176.094 0.174 0.000 1.104 249 V CA -1.204 61.163 62.300 0.111 0.000 1.006 249 V CB 1.994 33.919 31.823 0.170 0.000 1.058 249 V HN 0.038 nan 8.190 nan 0.000 0.440 250 E N 1.487 121.734 120.200 0.077 0.000 2.331 250 E HA 0.143 4.493 4.350 -0.001 0.000 0.272 250 E C -0.271 176.277 176.600 -0.088 0.000 1.036 250 E CA 0.125 56.515 56.400 -0.018 0.000 0.864 250 E CB 1.788 31.461 29.700 -0.046 0.000 1.035 250 E HN 0.874 nan 8.360 nan 0.000 0.408 251 D N 3.420 123.559 120.400 -0.435 0.000 2.232 251 D HA -0.002 4.637 4.640 -0.001 0.000 0.220 251 D C -0.134 175.961 176.300 -0.341 0.000 0.982 251 D CA 0.854 54.401 54.000 -0.755 0.000 0.892 251 D CB 0.424 40.275 40.800 -1.581 0.000 1.040 251 D HN 0.373 nan 8.370 nan 0.000 0.463 252 R N -0.396 119.970 120.500 -0.223 0.000 2.670 252 R HA 0.683 5.023 4.340 -0.001 0.000 0.289 252 R C -1.064 175.243 176.300 0.011 0.000 0.965 252 R CA -0.631 55.433 56.100 -0.061 0.000 0.899 252 R CB 2.516 32.821 30.300 0.008 0.000 1.173 252 R HN 0.214 nan 8.270 nan 0.000 0.456 253 I N 2.912 123.538 120.570 0.095 0.000 2.692 253 I HA 0.479 4.649 4.170 -0.001 0.000 0.293 253 I C -1.579 174.710 176.117 0.287 0.000 1.200 253 I CA -0.640 60.768 61.300 0.179 0.000 1.036 253 I CB 1.597 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 6.787 127.520 120.570 0.273 0.000 2.465 254 I HA 0.469 4.639 4.170 -0.001 0.000 0.291 254 I C -1.478 174.798 176.117 0.265 0.000 1.014 254 I CA -0.444 60.947 61.300 0.153 0.000 1.093 254 I CB 1.545 39.603 38.000 0.096 0.000 1.267 254 I HN 0.658 nan 8.210 nan 0.000 0.431 255 W N 5.174 126.499 121.300 0.043 0.000 2.936 255 W HA 0.726 5.386 4.660 -0.001 0.000 0.338 255 W C -1.725 174.814 176.519 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 3.726 123.615 119.800 0.148 0.000 2.353 256 Q HA 0.703 5.043 4.340 -0.001 0.000 0.268 256 Q C -0.634 175.425 176.000 0.099 0.000 1.045 256 Q CA -1.124 54.721 55.803 0.070 0.000 0.811 256 Q CB 2.866 31.629 28.738 0.041 0.000 1.305 256 Q HN 0.611 nan 8.270 nan 0.000 0.447 257 M N 1.367 121.014 119.600 0.079 0.000 2.591 257 M HA 0.595 5.075 4.480 -0.001 0.000 0.306 257 M C -0.879 175.380 176.300 -0.068 0.000 1.190 257 M CA -0.773 54.500 55.300 -0.044 0.000 0.889 257 M CB 3.029 35.556 32.600 -0.121 0.000 1.728 257 M HN 0.533 nan 8.290 nan 0.000 0.458 258 R N 1.051 121.412 120.500 -0.232 0.000 2.599 258 R HA 0.744 5.084 4.340 -0.001 0.000 0.295 258 R C -2.011 174.080 176.300 -0.348 0.000 0.963 258 R CA -0.305 55.718 56.100 -0.128 0.000 0.883 258 R CB 1.487 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 2.037 121.952 119.950 -0.058 0.000 2.507 259 F HA 0.383 4.910 4.527 -0.001 0.000 0.327 259 F C 1.570 177.337 175.800 -0.055 0.000 1.068 259 F CA -0.896 57.065 58.000 -0.065 0.000 0.965 259 F CB 1.675 40.632 39.000 -0.072 0.000 1.192 259 F HN 0.566 nan 8.300 nan 0.000 0.476 260 R N 0.545 121.100 120.500 0.092 0.000 2.159 260 R HA -0.159 4.180 4.340 -0.001 0.000 0.237 260 R C 1.859 178.186 176.300 0.044 0.000 1.131 260 R CA 2.072 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 -1.732 114.007 115.700 0.066 0.000 2.447 261 S HA 0.086 4.556 4.470 -0.001 0.000 0.233 261 S C 1.555 176.171 174.600 0.028 0.000 1.006 261 S CA 0.762 58.982 58.200 0.033 0.000 0.957 261 S CB 0.132 63.338 63.200 0.011 0.000 0.773 261 S HN 0.672 nan 8.310 nan 0.000 0.507 262 G N 0.436 109.268 108.800 0.053 0.000 2.255 262 G HA2 0.040 4.000 3.960 -0.001 0.000 0.196 262 G HA3 0.040 4.000 3.960 -0.001 0.000 0.196 262 G C 0.240 175.171 174.900 0.051 0.000 0.998 262 G CA -0.126 44.997 45.100 0.038 0.000 0.656 262 G HN 1.197 nan 8.290 nan 0.000 0.490 263 A N 0.605 123.463 122.820 0.063 0.000 2.445 263 A HA 0.697 5.017 4.320 -0.001 0.000 0.242 263 A C 0.391 178.076 177.584 0.169 0.000 1.075 263 A CA 0.498 52.560 52.037 0.043 0.000 0.777 263 A CB 0.260 19.198 19.000 -0.103 0.000 1.013 263 A HN 0.896 nan 8.150 nan 0.000 0.493 264 L N 1.182 122.469 121.223 0.107 0.000 2.323 264 L HA 0.726 5.066 4.340 -0.001 0.000 0.265 264 L C 0.234 177.180 176.870 0.126 0.000 1.012 264 L CA -0.592 54.339 54.840 0.152 0.000 0.820 264 L CB 2.381 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 0.686 5.155 4.470 -0.001 0.000 0.274 265 S C -1.248 173.387 174.600 0.058 0.000 1.121 265 S CA -0.856 57.392 58.200 0.079 0.000 0.887 265 S CB 1.804 65.073 63.200 0.114 0.000 1.094 265 S HN 0.804 nan 8.310 nan 0.000 0.474 266 H N -0.846 118.129 119.070 -0.157 0.000 2.782 266 H HA 0.854 5.409 4.556 -0.001 0.000 0.347 266 H C -0.219 174.857 175.328 -0.420 0.000 1.038 266 H CA -0.825 55.069 56.048 -0.258 0.000 1.255 266 H CB 1.358 31.015 29.762 -0.174 0.000 1.623 266 H HN 0.986 nan 8.280 nan 0.000 0.525 267 G N 0.992 109.312 108.800 -0.800 0.000 2.672 267 G HA2 0.759 4.718 3.960 -0.001 0.000 0.292 267 G HA3 0.759 4.718 3.960 -0.001 0.000 0.292 267 G C -1.664 172.418 174.900 -1.363 0.000 1.375 267 G CA -0.688 43.750 45.100 -1.103 0.000 0.890 267 G HN 1.008 nan 8.290 nan 0.000 0.476 268 A N -0.243 122.038 122.820 -0.900 0.000 2.606 268 A HA 0.925 5.245 4.320 -0.001 0.000 0.293 268 A C -0.303 177.285 177.584 0.006 0.000 1.082 268 A CA 0.006 51.787 52.037 -0.427 0.000 0.685 268 A CB 1.607 20.506 19.000 -0.169 0.000 1.284 268 A HN 2.077 nan 8.150 nan 0.000 0.408 269 S N -0.087 115.750 115.700 0.229 0.000 2.548 269 S HA 0.884 5.353 4.470 -0.001 0.000 0.286 269 S C -0.537 174.086 174.600 0.037 0.000 1.098 269 S CA -0.275 58.029 58.200 0.173 0.000 0.930 269 S CB 1.677 64.999 63.200 0.204 0.000 1.070 269 S HN 1.958 nan 8.310 nan 0.000 0.480 270 S N 0.681 116.376 115.700 -0.008 0.000 2.536 270 S HA 0.592 5.062 4.470 -0.001 0.000 0.271 270 S C -1.332 173.302 174.600 0.057 0.000 1.134 270 S CA -0.505 57.687 58.200 -0.015 0.000 0.897 270 S CB 1.035 64.256 63.200 0.034 0.000 1.094 270 S HN 0.705 nan 8.310 nan 0.000 0.473 271 Y N 2.326 122.644 120.300 0.030 0.000 2.449 271 Y HA 0.262 4.812 4.550 -0.000 0.000 0.254 271 Y C 2.108 178.115 175.900 0.179 0.000 1.140 271 Y CA 0.368 58.544 58.100 0.125 0.000 1.272 271 Y CB 0.432 39.046 38.460 0.256 0.000 1.114 271 Y HN 0.753 nan 8.280 nan 0.000 0.525 272 S N -1.916 113.945 115.700 0.269 0.000 2.578 272 S HA 0.209 4.679 4.470 -0.001 0.000 0.231 272 S C 0.519 175.204 174.600 0.142 0.000 0.994 272 S CA -0.056 58.281 58.200 0.229 0.000 0.956 272 S CB -0.323 63.014 63.200 0.227 0.000 0.870 272 S HN 0.168 nan 8.310 nan 0.000 0.494 273 T N -0.049 114.574 114.554 0.115 0.000 2.916 273 T HA 0.631 4.981 4.350 -0.001 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 70.130 68.868 0.056 0.000 1.118 273 T HN 0.187 nan 8.240 nan 0.000 0.497 274 T N 0.654 115.236 114.554 0.047 0.000 2.680 274 T HA 0.231 4.581 4.350 -0.001 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 68.314 68.868 0.021 0.000 1.000 274 T HN 0.790 nan 8.240 nan 0.000 0.535 275 T N 2.597 117.155 114.554 0.005 0.000 2.609 275 T HA 0.180 4.530 4.350 -0.001 0.000 0.257 275 T C 0.050 174.732 174.700 -0.031 0.000 1.032 275 T CA 0.241 62.330 62.100 -0.020 0.000 1.244 275 T CB -0.892 67.957 68.868 -0.032 0.000 1.003 275 T HN 0.692 nan 8.240 nan 0.000 0.507 276 T N 2.686 117.218 114.554 -0.038 0.000 2.921 276 T HA 0.529 4.879 4.350 -0.001 0.000 0.297 276 T C -0.241 174.411 174.700 -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 2.849 118.472 115.700 -0.129 0.000 2.413 277 S HA 0.443 4.912 4.470 -0.001 0.000 0.170 277 S C -0.836 173.594 174.600 -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 3.280 123.665 120.500 -0.192 0.000 2.502 278 R HA 0.646 4.986 4.340 -0.001 0.000 0.300 278 R C -1.847 174.502 176.300 0.082 0.000 0.984 278 R CA -0.407 55.621 56.100 -0.119 0.000 0.882 278 R CB 0.658 30.931 30.300 -0.046 0.000 1.180 278 R HN 0.344 nan 8.270 nan 0.000 0.444 279 F N 1.102 121.023 119.950 -0.049 0.000 2.532 279 F HA 0.537 5.064 4.527 -0.001 0.000 0.321 279 F C 0.088 175.848 175.800 -0.067 0.000 1.089 279 F CA -1.118 56.843 58.000 -0.066 0.000 0.926 279 F CB 2.340 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 2.009 117.773 115.700 0.107 0.000 2.614 280 S HA 0.792 5.262 4.470 -0.001 0.000 0.288 280 S C -1.834 172.746 174.600 -0.033 0.000 1.137 280 S CA -0.435 57.779 58.200 0.024 0.000 0.992 280 S CB 1.210 64.407 63.200 -0.006 0.000 1.026 280 S HN 0.324 nan 8.310 nan 0.000 0.486 281 V N 5.436 125.334 119.914 -0.028 0.000 2.444 281 V HA 0.501 4.621 4.120 -0.001 0.000 0.294 281 V C -0.488 175.579 176.094 -0.045 0.000 1.022 281 V CA -0.655 61.608 62.300 -0.062 0.000 0.850 281 V CB 1.585 33.365 31.823 -0.071 0.000 0.992 281 V HN 0.896 nan 8.190 nan 0.000 0.426 282 Q N 2.619 122.389 119.800 -0.050 0.000 2.307 282 Q HA 0.692 5.032 4.340 -0.001 0.000 0.262 282 Q C 0.260 176.236 176.000 -0.040 0.000 0.961 282 Q CA -0.321 55.462 55.803 -0.034 0.000 0.882 282 Q CB 2.440 31.165 28.738 -0.022 0.000 1.264 282 Q HN 0.920 nan 8.270 nan 0.000 0.446 283 G N 0.804 109.586 108.800 -0.032 0.000 3.013 283 G HA2 0.272 4.232 3.960 -0.001 0.000 0.278 283 G HA3 0.272 4.232 3.960 -0.001 0.000 0.278 283 G C -0.183 174.704 174.900 -0.022 0.000 1.353 283 G CA -0.650 44.431 45.100 -0.033 0.000 1.043 283 G HN 0.704 nan 8.290 nan 0.000 0.523 284 D N -1.827 118.560 120.400 -0.021 0.000 2.348 284 D HA 0.111 4.751 4.640 -0.001 0.000 0.211 284 D C 1.787 178.080 176.300 -0.011 0.000 0.998 284 D CA 1.284 55.275 54.000 -0.014 0.000 0.873 284 D CB 0.042 40.833 40.800 -0.014 0.000 0.925 284 D HN 0.517 nan 8.370 nan 0.000 0.524 285 K N 0.340 120.732 120.400 -0.012 0.000 2.244 285 K HA 0.702 5.022 4.320 -0.001 0.000 0.200 285 K C 1.186 177.783 176.600 -0.005 0.000 1.052 285 K CA 0.952 57.233 56.287 -0.009 0.000 0.980 285 K CB 0.233 32.726 32.500 -0.012 0.000 0.838 285 K HN 0.464 nan 8.250 nan 0.000 0.481 286 A N -1.133 121.683 122.820 -0.007 0.000 2.588 286 A HA 0.684 5.004 4.320 -0.001 0.000 0.290 286 A C -1.636 175.945 177.584 -0.005 0.000 1.136 286 A CA -0.214 51.822 52.037 -0.001 0.000 0.681 286 A CB 1.391 20.390 19.000 -0.001 0.000 1.282 286 A HN 0.365 nan 8.150 nan 0.000 0.421 287 V N 0.632 120.547 119.914 0.001 0.000 2.588 287 V HA 0.594 4.714 4.120 -0.001 0.000 0.304 287 V C -0.989 175.108 176.094 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 5.757 126.981 121.223 0.002 0.000 2.307 288 L HA 0.776 5.115 4.340 -0.001 0.000 0.284 288 L C -1.024 175.859 176.870 0.022 0.000 1.023 288 L CA -0.241 54.607 54.840 0.013 0.000 0.810 288 L CB 1.445 43.513 42.059 0.015 0.000 1.231 288 L HN 0.631 nan 8.230 nan 0.000 0.423 289 L N 5.929 127.167 121.223 0.025 0.000 2.333 289 L HA 0.647 4.987 4.340 -0.001 0.000 0.280 289 L C -1.120 175.766 176.870 0.027 0.000 1.004 289 L CA -0.262 54.593 54.840 0.026 0.000 0.820 289 L CB 1.584 43.651 42.059 0.013 0.000 1.247 289 L HN 0.719 nan 8.230 nan 0.000 0.416 290 M N 4.925 124.545 119.600 0.034 0.000 2.043 290 M HA 0.401 4.881 4.480 -0.001 0.000 0.322 290 M C -1.359 174.892 176.300 -0.082 0.000 0.962 290 M CA -0.322 54.974 55.300 -0.007 0.000 0.927 290 M CB 1.288 33.908 32.600 0.033 0.000 1.466 290 M HN 0.512 nan 8.290 nan 0.000 0.412 291 D N 5.038 125.394 120.400 -0.075 0.000 2.354 291 D HA 0.382 5.021 4.640 -0.001 0.000 0.230 291 D C -2.826 173.435 176.300 -0.065 0.000 1.361 291 D CA -1.015 52.932 54.000 -0.088 0.000 0.992 291 D CB 2.143 42.910 40.800 -0.056 0.000 1.409 291 D HN 0.134 nan 8.370 nan 0.000 0.573 292 P HA 0.389 nan 4.420 nan 0.000 0.279 292 P C -0.082 177.112 177.300 -0.176 0.000 1.239 292 P CA -0.443 62.578 63.100 -0.133 0.000 0.789 292 P CB 1.742 33.379 31.700 -0.105 0.000 0.933 293 A N 2.565 125.194 122.820 -0.319 0.000 1.887 293 A HA 0.050 4.369 4.320 -0.001 0.000 0.212 293 A C 1.216 178.598 177.584 -0.337 0.000 1.198 293 A CA 1.617 53.390 52.037 -0.439 0.000 0.628 293 A CB -0.906 17.438 19.000 -1.094 0.000 0.847 293 A HN 0.551 nan 8.150 nan 0.000 0.449 294 T N -2.418 111.907 114.554 -0.381 0.000 3.448 294 T HA 0.524 4.873 4.350 -0.001 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 0.470 nan 8.240 nan 0.000 0.510 295 G N 0.041 108.713 108.800 -0.215 0.000 2.616 295 G HA2 0.416 4.376 3.960 -0.001 0.000 0.268 295 G HA3 0.416 4.376 3.960 -0.001 0.000 0.268 295 G C 0.065 174.907 174.900 -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 -0.848 119.314 120.300 -0.230 0.000 2.314 296 Y HA 0.179 4.729 4.550 -0.001 0.000 0.294 296 Y C 0.481 176.091 175.900 -0.484 0.000 1.119 296 Y CA 0.007 57.888 58.100 -0.365 0.000 1.179 296 Y CB -0.286 37.695 38.460 -0.798 0.000 1.025 296 Y HN 0.396 nan 8.280 nan 0.000 0.541 297 Y N -1.901 118.574 120.300 0.293 0.000 2.669 297 Y HA 0.382 4.932 4.550 -0.001 0.000 0.335 297 Y C 0.439 176.387 175.900 0.081 0.000 1.116 297 Y CA -2.395 55.808 58.100 0.171 0.000 1.081 297 Y CB 0.372 38.926 38.460 0.157 0.000 1.297 297 Y HN -0.253 nan 8.280 nan 0.000 0.484 298 Q N -0.142 119.796 119.800 0.229 0.000 2.453 298 Q HA -0.237 4.102 4.340 -0.001 0.000 0.294 298 Q C -1.048 174.984 176.000 0.052 0.000 1.295 298 Q CA 0.424 56.295 55.803 0.114 0.000 0.853 298 Q CB -1.548 27.253 28.738 0.105 0.000 1.193 298 Q HN 0.682 nan 8.270 nan 0.000 0.461 299 N N 0.737 119.459 118.700 0.037 0.000 2.518 299 N HA 0.486 5.225 4.740 -0.001 0.000 0.266 299 N C -0.192 175.318 175.510 0.001 0.000 1.196 299 N CA -0.152 52.896 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 -0.001 0.000 0.266 300 L C -1.001 175.866 176.870 -0.006 0.000 0.978 300 L CA -0.747 54.090 54.840 -0.005 0.000 0.822 300 L CB 1.442 43.498 42.059 -0.005 0.000 1.310 300 L HN 0.556 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 5.028 4.170 -0.001 0.000 0.300 301 I C -0.924 175.202 176.117 0.014 0.000 1.017 301 I CA -0.403 60.905 61.300 0.013 0.000 1.098 301 I CB 2.174 40.189 38.000 0.025 0.000 1.279 301 I HN 0.636 nan 8.210 nan 0.000 0.437 302 S N 4.341 120.050 115.700 0.016 0.000 2.575 302 S HA 0.638 5.108 4.470 -0.001 0.000 0.278 302 S C -1.108 173.503 174.600 0.019 0.000 1.139 302 S CA -0.471 57.739 58.200 0.017 0.000 0.954 302 S CB 1.773 64.982 63.200 0.015 0.000 1.054 302 S HN 0.558 nan 8.310 nan 0.000 0.483 303 V N 5.731 125.657 119.914 0.021 0.000 2.350 303 V HA 0.482 4.601 4.120 -0.001 0.000 0.276 303 V C -0.275 175.837 176.094 0.030 0.000 1.028 303 V CA -0.476 61.835 62.300 0.020 0.000 0.860 303 V CB 1.152 32.982 31.823 0.012 0.000 0.990 303 V HN 0.876 nan 8.190 nan 0.000 0.453 304 Q N 3.106 122.924 119.800 0.029 0.000 2.342 304 Q HA 0.799 5.139 4.340 -0.001 0.000 0.267 304 Q C -0.338 175.689 176.000 0.045 0.000 1.038 304 Q CA -0.730 55.098 55.803 0.042 0.000 0.832 304 Q CB 2.681 31.436 28.738 0.028 0.000 1.323 304 Q HN 0.882 nan 8.270 nan 0.000 0.448 305 T N -2.166 112.432 114.554 0.074 0.000 2.816 305 T HA 0.513 4.863 4.350 -0.001 0.000 0.299 305 T C -2.858 171.895 174.700 0.087 0.000 1.230 305 T CA -2.360 59.788 62.100 0.080 0.000 1.007 305 T CB 1.252 70.182 68.868 0.104 0.000 1.289 305 T HN 0.157 nan 8.240 nan 0.000 0.508 306 P HA 0.355 nan 4.420 nan 0.000 0.264 306 P C 1.073 178.346 177.300 -0.045 0.000 1.229 306 P CA 1.334 64.443 63.100 0.015 0.000 0.780 306 P CB 0.024 31.733 31.700 0.016 0.000 0.808 307 G N 1.984 110.696 108.800 -0.146 0.000 2.176 307 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.232 307 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.232 307 G C 0.057 174.584 174.900 -0.622 0.000 0.986 307 G CA -0.421 44.465 45.100 -0.357 0.000 0.643 307 G HN 0.647 nan 8.290 nan 0.000 0.522 308 H N -0.373 118.697 119.070 -0.001 0.000 2.768 308 H HA 0.743 5.298 4.556 -0.001 0.000 0.371 308 H C -0.255 175.073 175.328 -0.000 0.000 1.151 308 H CA -0.015 56.033 56.048 -0.000 0.000 1.165 308 H CB 2.059 31.821 29.762 0.000 0.000 1.722 308 H HN 0.874 nan 8.280 nan 0.000 0.543 309 A N 2.870 125.766 122.820 0.127 0.000 2.499 309 A HA 0.308 4.627 4.320 -0.001 0.000 0.280 309 A C -0.986 176.636 177.584 0.064 0.000 1.135 309 A CA -0.881 51.199 52.037 0.071 0.000 0.744 309 A CB 0.397 19.419 19.000 0.038 0.000 1.213 309 A HN 0.578 nan 8.150 nan 0.000 0.434 310 N N 2.644 121.374 118.700 0.052 0.000 2.457 310 N HA 0.370 5.110 4.740 -0.001 0.000 0.250 310 N C -0.549 174.976 175.510 0.024 0.000 0.982 310 N CA -0.118 52.953 53.050 0.034 0.000 0.941 310 N CB 1.396 39.895 38.487 0.020 0.000 1.120 310 N HN 0.771 nan 8.380 nan 0.000 0.505 311 Q N 0.389 120.203 119.800 0.022 0.000 2.257 311 Q HA 0.736 5.076 4.340 -0.001 0.000 0.262 311 Q C -0.715 175.295 176.000 0.015 0.000 0.997 311 Q CA -0.865 54.948 55.803 0.017 0.000 0.873 311 Q CB 1.829 30.576 28.738 0.015 0.000 1.312 311 Q HN 0.275 nan 8.270 nan 0.000 0.450 312 S N 2.411 118.120 115.700 0.014 0.000 2.549 312 S HA 0.845 5.315 4.470 -0.001 0.000 0.280 312 S C -0.602 174.006 174.600 0.013 0.000 1.109 312 S CA -0.808 57.401 58.200 0.014 0.000 0.905 312 S CB 1.616 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 -0.120 119.488 119.600 0.013 0.000 3.196 313 M HA 0.499 4.979 4.480 -0.001 0.000 0.279 313 M C -1.966 174.343 176.300 0.015 0.000 1.173 313 M CA -0.868 54.441 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 0.436 4.916 4.480 -0.001 0.000 0.341 314 M C -2.177 174.125 176.300 0.002 0.000 1.130 314 M CA -1.322 53.989 55.300 0.018 0.000 1.162 314 M CB -0.971 31.646 32.600 0.029 0.000 1.497 314 M HN 0.418 nan 8.290 nan 0.000 0.456 315 P HA 0.120 nan 4.420 nan 0.000 0.274 315 P C 0.442 177.706 177.300 -0.061 0.000 1.237 315 P CA -0.320 62.776 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 0.372 120.089 119.800 -0.139 0.000 2.331 316 Q HA -0.011 4.328 4.340 -0.001 0.000 0.203 316 Q C 0.401 176.030 176.000 -0.619 0.000 0.944 316 Q CA 1.775 57.343 55.803 -0.391 0.000 0.892 316 Q CB -0.292 28.141 28.738 -0.509 0.000 0.983 316 Q HN 0.436 nan 8.270 nan 0.000 0.482 317 F N 0.996 120.963 119.950 0.027 0.000 2.819 317 F HA 0.387 4.914 4.527 -0.001 0.000 0.325 317 F C 1.089 176.909 175.800 0.033 0.000 1.041 317 F CA -0.705 57.312 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 -0.001 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 2.540 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 5.192 124.835 119.600 0.072 0.000 1.960 319 M HA 0.409 4.889 4.480 -0.001 0.000 0.271 319 M C -2.369 173.961 176.300 0.051 0.000 0.862 319 M CA -1.507 53.828 55.300 0.058 0.000 0.854 319 M CB 1.489 34.125 32.600 0.060 0.000 1.575 319 M HN 0.360 nan 8.290 nan 0.000 0.375 320 P HA 0.121 nan 4.420 nan 0.000 0.226 320 P C -0.286 177.034 177.300 0.034 0.000 1.153 320 P CA 0.562 63.685 63.100 0.037 0.000 0.777 320 P CB 0.273 31.993 31.700 0.034 0.000 0.794 321 A N -1.261 121.581 122.820 0.038 0.000 2.566 321 A HA 0.578 4.897 4.320 -0.001 0.000 0.292 321 A C -0.686 176.925 177.584 0.044 0.000 1.112 321 A CA -0.555 51.505 52.037 0.038 0.000 0.707 321 A CB 0.818 19.839 19.000 0.035 0.000 1.302 321 A HN -0.171 nan 8.150 nan 0.000 0.409 322 N N 0.260 118.987 118.700 0.045 0.000 2.408 322 N HA 0.275 5.015 4.740 -0.001 0.000 0.260 322 N C 0.039 175.581 175.510 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 -0.778 117.962 118.700 0.067 0.000 2.444 323 N HA -0.016 4.724 4.740 -0.001 0.000 0.255 323 N C 0.995 176.512 175.510 0.012 0.000 1.255 323 N CA -0.231 52.861 53.050 0.070 0.000 0.933 323 N CB 0.438 39.024 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 -0.001 0.000 0.205 324 Q C 0.748 176.595 176.000 -0.254 0.000 0.980 324 Q CA 1.389 57.066 55.803 -0.211 0.000 0.862 324 Q CB -0.461 28.069 28.738 -0.347 0.000 0.905 324 Q HN 0.697 nan 8.270 nan 0.000 0.429 325 F N 1.737 121.691 119.950 0.006 0.000 2.098 325 F HA -0.039 4.488 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 1.229 59.187 58.000 -0.070 0.000 1.234 325 F CB -0.680 38.252 39.000 -0.114 0.000 1.002 325 F HN -0.003 nan 8.300 nan 0.000 0.472 326 S N 0.131 115.866 115.700 0.058 0.000 2.382 326 S HA -0.145 4.324 4.470 -0.001 0.000 0.228 326 S C 2.294 176.846 174.600 -0.080 0.000 1.027 326 S CA 1.030 59.197 58.200 -0.055 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 1.061 123.854 122.820 -0.045 0.000 1.969 327 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 327 A C 2.080 179.543 177.584 -0.202 0.000 1.169 327 A CA 1.383 53.392 52.037 -0.047 0.000 0.635 327 A CB -0.529 18.496 19.000 0.042 0.000 0.810 327 A HN 0.551 nan 8.150 nan 0.000 0.445 328 Q N -0.385 119.237 119.800 -0.296 0.000 2.083 328 Q HA -0.066 4.273 4.340 -0.001 0.000 0.198 328 Q C 1.971 177.748 176.000 -0.371 0.000 0.969 328 Q CA 1.159 56.620 55.803 -0.570 0.000 0.838 328 Q CB -0.174 28.392 28.738 -0.286 0.000 0.900 328 Q HN 0.668 nan 8.270 nan 0.000 0.436 329 L N 0.712 121.765 121.223 -0.283 0.000 2.046 329 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 329 L C 1.897 178.720 176.870 -0.078 0.000 1.077 329 L CA 1.150 55.822 54.840 -0.281 0.000 0.747 329 L CB -0.280 41.465 42.059 -0.522 0.000 0.896 329 L HN 0.215 nan 8.230 nan 0.000 0.432 330 D N -1.645 118.701 120.400 -0.090 0.000 2.277 330 D HA -0.162 4.478 4.640 -0.001 0.000 0.208 330 D C 1.911 178.163 176.300 -0.080 0.000 0.962 330 D CA 0.751 54.738 54.000 -0.021 0.000 0.865 330 D CB 0.045 40.862 40.800 0.028 0.000 0.939 330 D HN 0.323 nan 8.370 nan 0.000 0.510 331 H N 0.220 119.153 119.070 -0.229 0.000 2.353 331 H HA -0.070 4.486 4.556 -0.001 0.000 0.300 331 H C 1.895 177.077 175.328 -0.244 0.000 1.090 331 H CA 1.114 57.015 56.048 -0.245 0.000 1.327 331 H CB -0.172 29.326 29.762 -0.439 0.000 1.383 331 H HN 0.052 nan 8.280 nan 0.000 0.508 332 L N 0.175 121.226 121.223 -0.288 0.000 2.093 332 L HA 0.062 4.402 4.340 -0.001 0.000 0.208 332 L C 2.355 178.790 176.870 -0.725 0.000 1.085 332 L CA 1.816 56.440 54.840 -0.361 0.000 0.755 332 L CB -1.197 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 -0.884 121.371 122.820 -0.941 0.000 1.877 333 A HA -0.184 4.136 4.320 -0.001 0.000 0.216 333 A C 2.228 179.365 177.584 -0.745 0.000 1.186 333 A CA 1.782 52.958 52.037 -1.434 0.000 0.620 333 A CB -0.888 17.648 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 -0.001 0.000 0.193 334 E C 2.338 178.731 176.600 -0.344 0.000 0.985 334 E CA 0.921 57.103 56.400 -0.364 0.000 0.814 334 E CB -0.538 29.014 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 -0.417 0.000 1.970 335 A HA -0.016 4.304 4.320 -0.001 0.000 0.216 335 A C 2.458 179.888 177.584 -0.257 0.000 1.170 335 A CA 1.073 52.913 52.037 -0.328 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 -0.060 119.654 119.914 -0.333 0.000 2.346 336 V HA -0.179 3.941 4.120 -0.001 0.000 0.244 336 V C 2.377 178.390 176.094 -0.135 0.000 1.037 336 V CA 1.859 64.007 62.300 -0.254 0.000 1.029 336 V CB -0.463 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 0.542 121.011 120.570 -0.169 0.000 2.252 337 I HA -0.207 3.963 4.170 -0.001 0.000 0.245 337 I C 1.692 177.746 176.117 -0.104 0.000 1.102 337 I CA 1.859 63.091 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 0.569 119.188 118.700 -0.134 0.000 2.336 338 N HA 0.072 4.811 4.740 -0.001 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 -0.045 38.379 38.487 -0.104 0.000 0.970 338 N HN 0.440 nan 8.380 nan 0.000 0.471 339 N N 0.772 119.426 118.700 -0.077 0.000 2.747 339 N HA -0.251 4.489 4.740 -0.001 0.000 0.249 339 N C -0.325 175.155 175.510 -0.050 0.000 1.107 339 N CA 1.564 54.583 53.050 -0.051 0.000 0.707 339 N CB -2.321 36.150 38.487 -0.027 0.000 1.054 339 N HN 0.464 nan 8.380 nan 0.000 0.555 340 K N -0.389 119.967 120.400 -0.075 0.000 2.139 340 K HA 0.792 5.111 4.320 -0.001 0.000 0.243 340 K C -2.735 173.828 176.600 -0.061 0.000 0.983 340 K CA -1.802 54.448 56.287 -0.062 0.000 0.890 340 K CB 1.911 34.368 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 0.878 32.587 31.700 0.015 0.000 1.063 342 V N 2.850 122.804 119.914 0.067 0.000 2.607 342 V HA 0.144 4.263 4.120 -0.001 0.000 0.289 342 V C 2.174 178.436 176.094 0.280 0.000 1.053 342 V CA -0.159 62.250 62.300 0.182 0.000 0.996 342 V CB 0.807 32.723 31.823 0.155 0.000 0.995 342 V HN 0.588 nan 8.190 nan 0.000 0.476 343 R N 2.183 122.978 120.500 0.493 0.000 2.148 343 R HA 0.043 4.383 4.340 -0.001 0.000 0.223 343 R C 0.410 176.839 176.300 0.215 0.000 1.088 343 R CA 0.896 57.148 56.100 0.254 0.000 0.985 343 R CB 0.256 30.626 30.300 0.117 0.000 0.880 343 R HN 0.672 nan 8.270 nan 0.000 0.451 344 S N 2.365 118.281 115.700 0.361 0.000 2.080 344 S HA 0.319 4.789 4.470 -0.001 0.000 0.162 344 S C -2.464 172.338 174.600 0.337 0.000 1.618 344 S CA -1.190 57.255 58.200 0.408 0.000 1.200 344 S CB 1.799 65.354 63.200 0.592 0.000 1.135 344 S HN 0.248 nan 8.310 nan 0.000 0.455 345 P HA 0.268 nan 4.420 nan 0.000 0.282 345 P C 1.147 178.584 177.300 0.228 0.000 1.287 345 P CA -0.348 62.882 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 0.098 109.013 108.800 0.192 0.000 2.470 346 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.220 346 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.220 346 G C 1.192 176.191 174.900 0.165 0.000 1.121 346 G CA 0.648 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 -0.043 120.263 120.200 0.176 0.000 2.152 347 E HA 0.011 4.361 4.350 -0.001 0.000 0.192 347 E C 2.227 178.970 176.600 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 0.524 nan 8.360 nan 0.000 0.467 348 E N 0.094 120.442 120.200 0.248 0.000 2.112 348 E HA -0.054 4.295 4.350 -0.001 0.000 0.190 348 E C 2.006 178.701 176.600 0.160 0.000 0.979 348 E CA 1.443 57.958 56.400 0.191 0.000 0.814 348 E CB -0.517 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 0.478 109.444 108.800 0.278 0.000 2.403 349 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.216 349 G HA3 -0.224 3.736 3.960 -0.001 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 -0.099 119.555 119.600 0.090 0.000 2.229 350 M HA -0.041 4.439 4.480 -0.001 0.000 0.264 350 M C 2.589 178.859 176.300 -0.050 0.000 1.063 350 M CA 1.694 57.007 55.300 0.022 0.000 1.114 350 M CB 0.035 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 0.720 120.446 119.800 -0.124 0.000 2.119 351 Q HA -0.193 4.147 4.340 -0.001 0.000 0.201 351 Q C 1.284 177.237 176.000 -0.078 0.000 0.972 351 Q CA 2.118 57.784 55.803 -0.228 0.000 0.847 351 Q CB -0.224 28.037 28.738 -0.796 0.000 0.903 351 Q HN 0.468 nan 8.270 nan 0.000 0.433 352 D N -1.031 119.345 120.400 -0.040 0.000 2.144 352 D HA -0.090 4.549 4.640 -0.001 0.000 0.200 352 D C 1.802 178.087 176.300 -0.025 0.000 0.978 352 D CA 1.139 55.134 54.000 -0.010 0.000 0.833 352 D CB 0.031 40.876 40.800 0.076 0.000 0.961 352 D HN 0.171 nan 8.370 nan 0.000 0.470 353 V N 0.614 120.526 119.914 -0.004 0.000 2.427 353 V HA -0.157 3.962 4.120 -0.001 0.000 0.248 353 V C 2.510 178.584 176.094 -0.033 0.000 1.051 353 V CA 1.287 63.578 62.300 -0.015 0.000 1.048 353 V CB -0.305 31.523 31.823 0.009 0.000 0.666 353 V HN 0.118 nan 8.190 nan 0.000 0.456 354 R N -0.542 119.931 120.500 -0.046 0.000 2.090 354 R HA -0.018 4.322 4.340 -0.001 0.000 0.228 354 R C 2.254 178.615 176.300 0.101 0.000 1.110 354 R CA 1.152 57.202 56.100 -0.082 0.000 0.973 354 R CB -0.149 29.989 30.300 -0.270 0.000 0.869 354 R HN 0.428 nan 8.270 nan 0.000 0.440 355 L N 0.104 121.417 121.223 0.150 0.000 2.156 355 L HA -0.114 4.225 4.340 -0.001 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 -0.147 41.923 42.059 0.018 0.000 0.914 355 L HN 0.213 nan 8.230 nan 0.000 0.439 356 I N -0.768 119.699 120.570 -0.171 0.000 2.315 356 I HA -0.261 3.908 4.170 -0.001 0.000 0.248 356 I C 2.567 178.474 176.117 -0.350 0.000 1.117 356 I CA 0.868 61.942 61.300 -0.376 0.000 1.404 356 I CB -0.089 37.708 38.000 -0.338 0.000 1.071 356 I HN 0.317 nan 8.210 nan 0.000 0.419 357 Q N 0.301 120.054 119.800 -0.079 0.000 2.119 357 Q HA -0.078 4.262 4.340 -0.001 0.000 0.201 357 Q C 2.381 178.425 176.000 0.074 0.000 0.972 357 Q CA 1.674 57.518 55.803 0.069 0.000 0.847 357 Q CB -0.442 28.327 28.738 0.052 0.000 0.903 357 Q HN 0.543 nan 8.270 nan 0.000 0.433 358 A N 0.341 123.197 122.820 0.059 0.000 1.930 358 A HA -0.086 4.234 4.320 -0.001 0.000 0.217 358 A C 2.147 179.749 177.584 0.030 0.000 1.175 358 A CA 0.830 52.924 52.037 0.095 0.000 0.627 358 A CB -0.503 18.612 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 -0.215 3.955 4.170 -0.001 0.000 0.248 359 I C 2.213 178.318 176.117 -0.020 0.000 1.117 359 I CA 1.047 62.278 61.300 -0.116 0.000 1.404 359 I CB -0.259 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 0.764 121.043 120.300 -0.035 0.000 2.293 360 Y HA -0.197 4.353 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 0.962 59.045 58.100 -0.029 0.000 1.202 360 Y CB -0.585 37.853 38.460 -0.037 0.000 0.990 360 Y HN 0.244 nan 8.280 nan 0.000 0.537 361 E N -0.331 119.968 120.200 0.165 0.000 2.072 361 E HA -0.141 4.209 4.350 -0.001 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 -0.001 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 -0.101 122.783 122.820 0.106 0.000 1.970 363 A HA -0.028 4.292 4.320 -0.001 0.000 0.216 363 A C 2.201 179.826 177.584 0.068 0.000 1.170 363 A CA 1.383 53.480 52.037 0.100 0.000 0.645 363 A CB -0.380 18.681 19.000 0.102 0.000 0.816 363 A HN 0.591 nan 8.150 nan 0.000 0.447 364 R N 0.047 120.585 120.500 0.064 0.000 2.062 364 R HA -0.105 4.235 4.340 -0.001 0.000 0.229 364 R C 2.180 178.508 176.300 0.046 0.000 1.128 364 R CA 2.239 58.362 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 -3.541 111.045 114.554 0.054 0.000 2.978 365 T HA 0.175 4.525 4.350 -0.001 0.000 0.262 365 T C 1.494 176.230 174.700 0.060 0.000 1.063 365 T CA 0.732 62.862 62.100 0.051 0.000 1.140 365 T CB 0.060 68.956 68.868 0.047 0.000 0.886 365 T HN 0.496 nan 8.240 nan 0.000 0.470 366 G N 1.002 109.847 108.800 0.076 0.000 2.141 366 G HA2 0.068 4.028 3.960 -0.001 0.000 0.242 366 G HA3 0.068 4.028 3.960 -0.001 0.000 0.242 366 G C 0.183 175.123 174.900 0.066 0.000 0.982 366 G CA 0.437 45.590 45.100 0.089 0.000 0.662 366 G HN 1.001 nan 8.290 nan 0.000 0.527 367 R N -0.151 120.383 120.500 0.056 0.000 2.873 367 R HA 0.967 5.307 4.340 -0.001 0.000 0.264 367 R C -2.898 173.427 176.300 0.040 0.000 1.026 367 R CA -1.146 54.979 56.100 0.042 0.000 1.002 367 R CB 0.532 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 -0.967 176.341 177.300 0.014 0.000 1.249 368 P CA -0.462 62.648 63.100 0.017 0.000 0.806 368 P CB 1.434 33.135 31.700 0.002 0.000 0.984 369 V N 2.934 122.852 119.914 0.006 0.000 2.487 369 V HA 0.282 4.401 4.120 -0.001 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 33.413 31.823 0.039 0.000 0.991 369 V HN 0.593 nan 8.190 nan 0.000 0.427 370 N N 2.657 121.345 118.700 -0.020 0.000 2.497 370 N HA 0.123 4.862 4.740 -0.001 0.000 0.271 370 N C 0.527 175.961 175.510 -0.126 0.000 1.142 370 N CA 0.417 53.424 53.050 -0.071 0.000 0.965 370 N CB 1.662 40.134 38.487 -0.026 0.000 1.077 370 N HN 0.869 nan 8.380 nan 0.000 0.462 371 T N -0.873 113.459 114.554 -0.369 0.000 3.200 371 T HA 0.057 4.407 4.350 -0.001 0.000 0.284 371 T C 0.033 174.075 174.700 -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 -1.067 0.000 1.120 371 T HN 0.279 nan 8.240 nan 0.000 0.534 372 D N 2.280 122.396 120.400 -0.473 0.000 2.545 372 D HA 0.165 4.804 4.640 -0.001 0.000 0.227 372 D C 0.126 176.376 176.300 -0.083 0.000 1.150 372 D CA -0.742 53.082 54.000 -0.292 0.000 1.046 372 D CB -0.352 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 1.621 122.939 121.300 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 -0.713 56.656 57.345 0.040 0.000 1.856 373 W CB -0.787 28.693 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 -0.001 0.000 0.264 374 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.264 374 G C -0.397 174.659 174.900 0.260 0.000 1.060 374 G CA 0.092 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 -0.001 0.000 0.331 375 Y C 0.081 176.057 175.900 0.127 0.000 1.094 375 Y CA -0.644 57.584 58.100 0.214 0.000 1.253 375 Y CB 1.259 39.897 38.460 0.296 0.000 1.203 375 Y HN 0.203 nan 8.280 nan 0.000 0.508 376 V N 7.860 127.419 119.914 -0.592 0.000 2.487 376 V HA 0.353 4.472 4.120 -0.001 0.000 0.298 376 V C -0.534 175.029 176.094 -0.885 0.000 1.028 376 V CA -1.062 60.934 62.300 -0.507 0.000 0.860 376 V CB 1.422 33.105 31.823 -0.233 0.000 0.991 376 V HN 0.684 nan 8.190 nan 0.000 0.427 377 R N 4.121 124.222 120.500 -0.665 0.000 2.291 377 R HA 0.476 4.815 4.340 -0.001 0.000 0.333 377 R C 0.182 176.250 176.300 -0.387 0.000 1.082 377 R CA 0.334 56.078 56.100 -0.594 0.000 0.948 377 R CB 0.368 30.167 30.300 -0.835 0.000 1.009 377 R HN 0.852 nan 8.270 nan 0.000 0.460 378 Q N 2.936 122.568 119.800 -0.281 0.000 2.293 378 Q HA 0.413 4.753 4.340 -0.001 0.000 0.263 378 Q C 1.220 177.141 176.000 -0.133 0.000 1.002 378 Q CA -0.040 55.665 55.803 -0.164 0.000 0.910 378 Q CB 0.633 29.312 28.738 -0.099 0.000 1.185 378 Q HN 1.186 nan 8.270 nan 0.000 0.401 379 G N 0.938 109.672 108.800 -0.110 0.000 2.157 379 G HA2 0.233 4.193 3.960 -0.001 0.000 0.248 379 G HA3 0.233 4.193 3.960 -0.001 0.000 0.248 379 G C 1.187 176.022 174.900 -0.108 0.000 0.979 379 G CA 0.677 45.728 45.100 -0.080 0.000 0.650 379 G HN 2.697 nan 8.290 nan 0.000 0.529 380 G N -1.858 106.840 108.800 -0.170 0.000 2.796 380 G HA2 0.121 4.080 3.960 -0.001 0.000 0.571 380 G HA3 0.121 4.080 3.960 -0.001 0.000 0.571 380 G C -0.090 174.635 174.900 -0.293 0.000 1.370 380 G CA -0.015 44.988 45.100 -0.162 0.000 0.856 380 G HN 1.188 nan 8.290 nan 0.000 0.538 381 Y N 0.000 120.245 120.300 -0.091 0.000 2.660 381 Y HA 0.000 4.550 4.550 -0.001 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