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_F DATA FIRST_RESID 1 DATA SEQUENCE ATLPAGASQV PTTPAGRPMP YAIRPMPEDR RFGYAIVGLG KYALNQILPG DATA SEQUENCE FAGCQHSRIE ALVSGNAEKA KIVAAEYGVD PRKIYDYSNF DKIAKDPKID DATA SEQUENCE AVYIILPNSL HAEFAIRAFK AGKHVMCEKP MATSVADCQR MIDAAKAANK DATA SEQUENCE KLMIGYRCHY DPMNRAAVKL IRENQLGKLG MVTTDNSDVM DQNDPAQQWR DATA SEQUENCE LRRELAGGGS LMDIGIYGLN GTRYLLGEEP IEVRAYTYSD PNDERFVEVE DATA SEQUENCE DRIIWQMRFR SGALSHGASS YSTTTTSRFS VQGDKAVLLM DPATGYYQNL DATA SEQUENCE ISVQTPGHAN QSMMPQFIMP ANNQFSAQLD HLAEAVINNK PVRSPGEEGM DATA SEQUENCE QDVRLIQAIY EAARTGRPVN TDWGYVRQGG Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 T N -0.851 113.703 114.554 -0.001 0.000 2.930 2 T HA 0.745 5.095 4.350 -0.000 0.000 0.290 2 T C -0.194 174.505 174.700 -0.002 0.000 1.052 2 T CA -0.639 61.460 62.100 -0.002 0.000 1.017 2 T CB 1.525 70.392 68.868 -0.001 0.000 1.137 2 T HN 0.440 nan 8.240 nan 0.000 0.511 3 L N 1.966 123.187 121.223 -0.003 0.000 2.436 3 L HA 0.391 4.731 4.340 -0.000 0.000 0.265 3 L C -1.642 175.226 176.870 -0.004 0.000 1.168 3 L CA -1.872 52.965 54.840 -0.004 0.000 0.815 3 L CB 0.468 42.523 42.059 -0.006 0.000 1.109 3 L HN 0.554 nan 8.230 nan 0.000 0.462 4 P HA 0.126 nan 4.420 nan 0.000 0.277 4 P C 0.014 177.312 177.300 -0.003 0.000 1.240 4 P CA -0.415 62.683 63.100 -0.002 0.000 0.798 4 P CB 1.034 32.732 31.700 -0.003 0.000 0.979 5 A N 2.528 125.347 122.820 -0.001 0.000 1.917 5 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 5 A C 2.226 179.808 177.584 -0.003 0.000 1.182 5 A CA 2.322 54.358 52.037 -0.001 0.000 0.633 5 A CB -1.761 17.241 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 -0.000 0.000 0.218 6 G HA3 0.135 4.095 3.960 -0.000 0.000 0.218 6 G C 1.559 176.450 174.900 -0.015 0.000 1.135 6 G CA 1.201 46.296 45.100 -0.008 0.000 0.784 6 G HN 0.801 nan 8.290 nan 0.000 0.543 7 A N 1.128 123.939 122.820 -0.015 0.000 1.935 7 A HA 0.132 4.452 4.320 -0.000 0.000 0.214 7 A C 2.638 180.214 177.584 -0.014 0.000 1.178 7 A CA 1.906 53.932 52.037 -0.018 0.000 0.640 7 A CB -0.404 18.586 19.000 -0.017 0.000 0.825 7 A HN 0.577 nan 8.150 nan 0.000 0.447 8 S N -0.799 114.895 115.700 -0.010 0.000 2.461 8 S HA -0.075 4.395 4.470 -0.000 0.000 0.228 8 S C 1.610 176.206 174.600 -0.007 0.000 1.005 8 S CA 0.956 59.151 58.200 -0.008 0.000 0.942 8 S CB -0.257 62.939 63.200 -0.005 0.000 0.776 8 S HN 0.619 nan 8.310 nan 0.000 0.514 9 Q N 0.874 120.670 119.800 -0.007 0.000 2.403 9 Q HA 0.234 4.574 4.340 -0.000 0.000 0.203 9 Q C -0.480 175.516 176.000 -0.008 0.000 0.932 9 Q CA -0.081 55.719 55.803 -0.006 0.000 0.945 9 Q CB 0.324 29.060 28.738 -0.004 0.000 1.045 9 Q HN 0.413 nan 8.270 nan 0.000 0.511 10 V N 3.820 123.727 119.914 -0.011 0.000 2.508 10 V HA 0.120 4.240 4.120 -0.000 0.000 0.281 10 V C -1.707 174.381 176.094 -0.010 0.000 1.041 10 V CA -1.285 61.008 62.300 -0.012 0.000 1.016 10 V CB 0.174 31.986 31.823 -0.017 0.000 0.984 10 V HN 0.181 nan 8.190 nan 0.000 0.478 11 P HA 0.195 nan 4.420 nan 0.000 0.274 11 P C 0.659 177.955 177.300 -0.008 0.000 1.231 11 P CA -0.236 62.860 63.100 -0.007 0.000 0.790 11 P CB 0.885 32.581 31.700 -0.006 0.000 0.951 12 T N -2.862 111.688 114.554 -0.007 0.000 3.081 12 T HA 0.075 4.425 4.350 -0.000 0.000 0.250 12 T C 0.831 175.528 174.700 -0.006 0.000 1.100 12 T CA 0.348 62.444 62.100 -0.007 0.000 1.038 12 T CB -0.352 68.512 68.868 -0.006 0.000 0.962 12 T HN 0.325 nan 8.240 nan 0.000 0.516 13 T N 3.060 117.611 114.554 -0.005 0.000 2.934 13 T HA 0.521 4.871 4.350 -0.000 0.000 0.283 13 T C -2.700 171.998 174.700 -0.004 0.000 1.005 13 T CA -1.600 60.498 62.100 -0.004 0.000 1.041 13 T CB 1.093 69.959 68.868 -0.003 0.000 1.042 13 T HN 0.025 nan 8.240 nan 0.000 0.505 14 P HA 0.474 nan 4.420 nan 0.000 0.271 14 P C -1.539 175.759 177.300 -0.003 0.000 1.233 14 P CA -0.117 62.981 63.100 -0.003 0.000 0.764 14 P CB 0.445 32.144 31.700 -0.002 0.000 0.825 15 A N 3.007 125.826 122.820 -0.003 0.000 2.587 15 A HA 0.743 5.063 4.320 -0.000 0.000 0.293 15 A C -0.070 177.513 177.584 -0.002 0.000 1.087 15 A CA -0.522 51.514 52.037 -0.002 0.000 0.692 15 A CB 1.293 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 0.409 109.209 108.800 0.000 0.000 2.432 16 G HA2 0.529 4.489 3.960 -0.000 0.000 0.257 16 G HA3 0.529 4.489 3.960 -0.000 0.000 0.257 16 G C -0.124 174.777 174.900 0.001 0.000 1.238 16 G CA -0.299 44.802 45.100 0.002 0.000 0.838 16 G HN 0.689 nan 8.290 nan 0.000 0.547 17 R N 0.795 121.295 120.500 0.000 0.000 2.930 17 R HA 0.464 4.804 4.340 -0.000 0.000 0.257 17 R C -1.755 174.547 176.300 0.005 0.000 1.107 17 R CA -1.236 54.863 56.100 -0.002 0.000 0.999 17 R CB 1.287 31.581 30.300 -0.010 0.000 1.209 17 R HN 0.492 nan 8.270 nan 0.000 0.486 18 P HA 0.216 nan 4.420 nan 0.000 0.293 18 P C -0.331 176.985 177.300 0.027 0.000 1.298 18 P CA -0.400 62.712 63.100 0.020 0.000 0.757 18 P CB 0.416 32.132 31.700 0.027 0.000 1.262 19 M N 1.107 120.733 119.600 0.043 0.000 2.185 19 M HA 0.228 4.708 4.480 -0.000 0.000 0.357 19 M C -1.776 174.571 176.300 0.079 0.000 1.260 19 M CA -1.425 53.907 55.300 0.053 0.000 1.124 19 M CB 0.058 32.691 32.600 0.056 0.000 1.600 19 M HN 0.287 nan 8.290 nan 0.000 0.467 20 P HA 0.214 nan 4.420 nan 0.000 0.276 20 P C -1.075 176.352 177.300 0.211 0.000 1.261 20 P CA -0.401 62.756 63.100 0.096 0.000 0.800 20 P CB 0.469 32.200 31.700 0.051 0.000 1.066 21 Y N -0.194 120.112 120.300 0.011 0.000 2.442 21 Y HA 0.308 4.858 4.550 0.000 0.000 0.330 21 Y C 1.096 177.006 175.900 0.017 0.000 1.129 21 Y CA -0.930 57.178 58.100 0.013 0.000 1.365 21 Y CB -0.238 38.229 38.460 0.010 0.000 1.233 21 Y HN 0.361 nan 8.280 nan 0.000 0.529 22 A N 5.114 128.011 122.820 0.128 0.000 2.301 22 A HA 0.580 4.900 4.320 -0.000 0.000 0.298 22 A C 0.482 178.112 177.584 0.076 0.000 1.185 22 A CA -0.537 51.550 52.037 0.083 0.000 0.830 22 A CB -0.286 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 -0.654 119.965 120.570 0.082 0.000 3.966 23 I HA 0.495 4.665 4.170 -0.000 0.000 0.324 23 I C 0.172 176.333 176.117 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 38.048 38.000 0.104 0.000 1.190 23 I HN 0.517 nan 8.210 nan 0.000 0.466 24 R N 1.960 122.497 120.500 0.062 0.000 2.690 24 R HA 0.496 4.836 4.340 -0.000 0.000 0.269 24 R C -3.235 173.092 176.300 0.044 0.000 1.037 24 R CA -1.218 54.916 56.100 0.056 0.000 0.877 24 R CB 2.025 32.362 30.300 0.062 0.000 1.255 24 R HN -0.170 nan 8.270 nan 0.000 0.467 25 P HA 0.232 nan 4.420 nan 0.000 0.276 25 P C -0.350 176.962 177.300 0.021 0.000 1.253 25 P CA 0.015 63.131 63.100 0.025 0.000 0.766 25 P CB 0.508 32.222 31.700 0.023 0.000 0.845 26 M N 4.984 124.593 119.600 0.015 0.000 2.359 26 M HA 0.408 4.888 4.480 -0.000 0.000 0.322 26 M C -2.187 174.107 176.300 -0.010 0.000 1.166 26 M CA -2.205 53.103 55.300 0.013 0.000 1.067 26 M CB 0.605 33.218 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 0.574 120.733 120.200 -0.068 0.000 2.645 28 E HA 0.081 4.431 4.350 -0.000 0.000 0.198 28 E C -0.152 176.469 176.600 0.036 0.000 1.091 28 E CA 0.506 56.893 56.400 -0.020 0.000 1.096 28 E CB 0.227 29.898 29.700 -0.049 0.000 2.013 28 E HN 0.659 nan 8.360 nan 0.000 0.537 29 D N -1.888 118.552 120.400 0.067 0.000 2.801 29 D HA 0.465 5.105 4.640 -0.000 0.000 0.277 29 D C -0.291 176.092 176.300 0.137 0.000 1.125 29 D CA -0.735 53.339 54.000 0.124 0.000 1.102 29 D CB 0.926 41.836 40.800 0.184 0.000 1.400 29 D HN -0.174 nan 8.370 nan 0.000 0.601 30 R N -0.447 120.146 120.500 0.155 0.000 2.661 30 R HA 0.186 4.526 4.340 -0.000 0.000 0.429 30 R C 0.924 177.334 176.300 0.184 0.000 1.044 30 R CA -0.184 56.023 56.100 0.177 0.000 1.065 30 R CB 0.053 30.434 30.300 0.135 0.000 1.377 30 R HN 0.686 nan 8.270 nan 0.000 0.600 31 R N -0.926 119.698 120.500 0.206 0.000 2.189 31 R HA 0.041 4.381 4.340 -0.000 0.000 0.223 31 R C -0.099 176.329 176.300 0.213 0.000 1.092 31 R CA 0.964 57.171 56.100 0.178 0.000 0.989 31 R CB 0.026 30.415 30.300 0.149 0.000 0.876 31 R HN -0.079 nan 8.270 nan 0.000 0.457 32 F N 1.363 121.367 119.950 0.090 0.000 2.404 32 F HA 0.529 5.056 4.527 -0.000 0.000 0.354 32 F C 0.076 175.917 175.800 0.069 0.000 1.122 32 F CA -0.833 57.186 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 5.181 113.802 108.800 -0.298 0.000 2.343 33 G HA2 0.410 4.370 3.960 -0.000 0.000 0.319 33 G HA3 0.410 4.370 3.960 -0.000 0.000 0.319 33 G C -1.947 172.806 174.900 -0.245 0.000 1.126 33 G CA -0.248 44.762 45.100 -0.150 0.000 0.889 33 G HN 0.554 nan 8.290 nan 0.000 0.457 34 Y N 0.594 120.887 120.300 -0.012 0.000 2.446 34 Y HA 0.595 5.145 4.550 -0.000 0.000 0.338 34 Y C 0.467 176.359 175.900 -0.013 0.000 1.055 34 Y CA -0.505 57.627 58.100 0.054 0.000 1.101 34 Y CB 2.601 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 3.825 126.776 122.820 0.219 0.000 2.287 35 A HA 0.678 4.998 4.320 -0.000 0.000 0.317 35 A C -1.185 176.501 177.584 0.170 0.000 1.220 35 A CA -0.552 51.551 52.037 0.110 0.000 0.835 35 A CB 0.017 19.034 19.000 0.028 0.000 1.180 35 A HN 0.652 nan 8.150 nan 0.000 0.500 36 I N 2.677 123.295 120.570 0.080 0.000 2.325 36 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 36 I C -0.301 175.817 176.117 0.002 0.000 1.019 36 I CA 0.097 61.418 61.300 0.036 0.000 1.302 36 I CB 1.807 39.769 38.000 -0.064 0.000 1.401 36 I HN 0.338 nan 8.210 nan 0.000 0.485 37 V N 6.096 126.000 119.914 -0.017 0.000 2.311 37 V HA 0.786 4.906 4.120 -0.000 0.000 0.275 37 V C 0.378 176.399 176.094 -0.122 0.000 1.022 37 V CA -0.568 61.694 62.300 -0.063 0.000 0.830 37 V CB 0.537 32.301 31.823 -0.099 0.000 1.012 37 V HN 1.000 nan 8.190 nan 0.000 0.452 38 G N 4.926 113.684 108.800 -0.071 0.000 3.224 38 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.684 38 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.684 38 G C -0.758 174.106 174.900 -0.061 0.000 1.180 38 G CA -0.984 44.082 45.100 -0.057 0.000 1.099 38 G HN 0.640 nan 8.290 nan 0.000 0.476 39 L N 2.851 124.054 121.223 -0.035 0.000 2.466 39 L HA 0.490 4.830 4.340 -0.000 0.000 0.248 39 L C 1.396 178.263 176.870 -0.006 0.000 1.240 39 L CA 0.301 55.117 54.840 -0.040 0.000 1.180 39 L CB -0.176 41.861 42.059 -0.037 0.000 1.413 39 L HN 0.655 nan 8.230 nan 0.000 0.406 40 G N -0.017 108.787 108.800 0.006 0.000 2.857 40 G HA2 0.200 4.160 3.960 -0.000 0.000 0.217 40 G HA3 0.200 4.160 3.960 -0.000 0.000 0.217 40 G C 0.610 175.551 174.900 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 -0.000 0.000 0.210 41 K C 2.106 178.801 176.600 0.158 0.000 1.049 41 K CA 1.565 57.935 56.287 0.139 0.000 0.929 41 K CB -0.377 32.222 32.500 0.164 0.000 0.714 41 K HN 0.407 nan 8.250 nan 0.000 0.440 42 Y N 0.728 121.050 120.300 0.037 0.000 2.242 42 Y HA -0.084 4.466 4.550 -0.000 0.000 0.291 42 Y C 1.950 177.784 175.900 -0.109 0.000 1.137 42 Y CA 0.935 59.027 58.100 -0.014 0.000 1.181 42 Y CB -0.540 37.944 38.460 0.040 0.000 0.989 42 Y HN 0.150 nan 8.280 nan 0.000 0.527 43 A N -0.452 122.282 122.820 -0.144 0.000 1.873 43 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 43 A C 2.029 179.468 177.584 -0.240 0.000 1.186 43 A CA 1.826 53.703 52.037 -0.267 0.000 0.616 43 A CB -0.958 17.933 19.000 -0.181 0.000 0.823 43 A HN 0.388 nan 8.150 nan 0.000 0.442 44 L N 0.215 121.360 121.223 -0.130 0.000 2.179 44 L HA -0.001 4.339 4.340 -0.000 0.000 0.208 44 L C 2.021 178.848 176.870 -0.071 0.000 1.096 44 L CA 1.307 56.100 54.840 -0.079 0.000 0.779 44 L CB -0.851 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 -0.000 0.000 0.177 45 N C 1.454 176.809 175.510 -0.258 0.000 1.018 45 N CA 0.703 53.697 53.050 -0.094 0.000 0.878 45 N CB 0.386 38.869 38.487 -0.006 0.000 0.997 45 N HN 0.350 nan 8.380 nan 0.000 0.433 46 Q N 0.253 119.762 119.800 -0.485 0.000 2.499 46 Q HA 0.204 4.544 4.340 -0.000 0.000 0.213 46 Q C 2.224 177.740 176.000 -0.806 0.000 0.929 46 Q CA 0.131 55.398 55.803 -0.894 0.000 0.904 46 Q CB -0.131 27.784 28.738 -1.372 0.000 1.052 46 Q HN 0.167 nan 8.270 nan 0.000 0.589 47 I N 1.264 121.400 120.570 -0.723 0.000 2.090 47 I HA -0.206 3.964 4.170 -0.000 0.000 0.236 47 I C 2.315 178.326 176.117 -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 36.528 38.000 -0.469 0.000 1.044 47 I HN 0.138 nan 8.210 nan 0.000 0.399 48 L N 0.815 121.912 121.223 -0.210 0.000 2.042 48 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 48 L C -0.333 176.481 176.870 -0.093 0.000 1.076 48 L CA 2.321 56.991 54.840 -0.285 0.000 0.749 48 L CB -2.266 39.348 42.059 -0.742 0.000 0.893 48 L HN 0.167 nan 8.230 nan 0.000 0.432 49 P HA 0.012 nan 4.420 nan 0.000 0.231 49 P C 1.452 178.787 177.300 0.059 0.000 1.168 49 P CA 1.062 64.231 63.100 0.115 0.000 0.779 49 P CB -0.054 31.667 31.700 0.035 0.000 0.844 50 G N -1.716 107.059 108.800 -0.041 0.000 2.650 50 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.214 50 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.214 50 G C 1.032 175.905 174.900 -0.045 0.000 1.136 50 G CA -0.027 45.044 45.100 -0.049 0.000 0.789 50 G HN 0.146 nan 8.290 nan 0.000 0.536 51 F N 1.642 121.583 119.950 -0.014 0.000 2.293 51 F HA 0.109 4.636 4.527 -0.000 0.000 0.300 51 F C 2.816 178.646 175.800 0.050 0.000 1.086 51 F CA 0.784 58.791 58.000 0.013 0.000 1.375 51 F CB 0.111 39.108 39.000 -0.005 0.000 1.045 51 F HN 0.226 nan 8.300 nan 0.000 0.516 52 A N -0.268 122.692 122.820 0.232 0.000 1.969 52 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 52 A C 2.414 180.060 177.584 0.104 0.000 1.169 52 A CA 1.612 53.745 52.037 0.160 0.000 0.635 52 A CB -1.392 17.689 19.000 0.136 0.000 0.810 52 A HN 0.358 nan 8.150 nan 0.000 0.445 53 G N -1.635 107.213 108.800 0.080 0.000 2.985 53 G HA2 0.219 4.179 3.960 -0.000 0.000 0.209 53 G HA3 0.219 4.179 3.960 -0.000 0.000 0.209 53 G C 0.409 175.324 174.900 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 0.225 119.540 119.300 0.025 0.000 2.604 54 C HA 0.279 4.739 4.460 -0.000 0.000 0.396 54 C C 1.608 176.579 174.990 -0.031 0.000 1.282 54 C CA -0.248 58.767 59.018 -0.005 0.000 2.292 54 C CB 1.212 28.967 27.740 0.026 0.000 2.633 54 C HN 0.565 nan 8.230 nan 0.000 0.620 55 Q N -0.230 119.485 119.800 -0.142 0.000 2.378 55 Q HA 0.077 4.417 4.340 -0.000 0.000 0.216 55 Q C 0.647 176.327 176.000 -0.533 0.000 0.892 55 Q CA 0.833 56.428 55.803 -0.347 0.000 0.931 55 Q CB 0.359 28.797 28.738 -0.499 0.000 1.086 55 Q HN 0.777 nan 8.270 nan 0.000 0.528 56 H N -1.484 117.639 119.070 0.089 0.000 3.680 56 H HA 0.320 4.876 4.556 -0.000 0.000 0.260 56 H C -0.022 175.432 175.328 0.210 0.000 1.183 56 H CA -0.050 56.066 56.048 0.114 0.000 1.159 56 H CB 1.144 30.938 29.762 0.053 0.000 1.567 56 H HN -0.059 nan 8.280 nan 0.000 0.648 57 S N 1.719 117.625 115.700 0.342 0.000 2.593 57 S HA 0.656 5.126 4.470 -0.000 0.000 0.297 57 S C 0.394 175.328 174.600 0.558 0.000 1.112 57 S CA -0.879 57.642 58.200 0.535 0.000 1.043 57 S CB 2.582 66.159 63.200 0.628 0.000 1.054 57 S HN 0.447 nan 8.310 nan 0.000 0.516 58 R N 0.428 121.275 120.500 0.578 0.000 2.774 58 R HA 0.581 4.921 4.340 -0.000 0.000 0.272 58 R C -1.792 174.493 176.300 -0.024 0.000 1.000 58 R CA -0.843 55.420 56.100 0.272 0.000 0.906 58 R CB 0.758 31.153 30.300 0.158 0.000 1.227 58 R HN 0.585 nan 8.270 nan 0.000 0.468 59 I N 2.520 122.843 120.570 -0.412 0.000 2.312 59 I HA 0.113 4.283 4.170 -0.000 0.000 0.291 59 I C 0.659 176.672 176.117 -0.173 0.000 1.031 59 I CA -0.083 60.902 61.300 -0.525 0.000 1.293 59 I CB 1.688 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 5.293 125.446 120.200 -0.078 0.000 2.206 60 E HA 0.309 4.659 4.350 -0.000 0.000 0.195 60 E C 0.087 176.685 176.600 -0.004 0.000 0.935 60 E CA 0.411 56.794 56.400 -0.028 0.000 0.875 60 E CB 0.595 30.282 29.700 -0.021 0.000 0.841 60 E HN 0.709 nan 8.360 nan 0.000 0.477 61 A N -0.303 122.520 122.820 0.005 0.000 2.569 61 A HA 0.722 5.042 4.320 -0.000 0.000 0.290 61 A C -1.652 175.955 177.584 0.038 0.000 1.136 61 A CA -0.766 51.306 52.037 0.058 0.000 0.710 61 A CB 1.065 20.135 19.000 0.117 0.000 1.303 61 A HN 0.106 nan 8.150 nan 0.000 0.413 62 L N 0.289 121.563 121.223 0.084 0.000 2.408 62 L HA 0.681 5.021 4.340 -0.000 0.000 0.268 62 L C -1.219 175.711 176.870 0.101 0.000 0.986 62 L CA -1.020 53.848 54.840 0.046 0.000 0.820 62 L CB 2.181 44.244 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 -0.000 0.000 0.294 63 V C -0.299 175.725 176.094 -0.117 0.000 1.022 63 V CA -0.305 62.021 62.300 0.043 0.000 0.850 63 V CB 1.653 33.547 31.823 0.118 0.000 0.992 63 V HN 0.827 nan 8.190 nan 0.000 0.426 64 S N 2.944 118.479 115.700 -0.274 0.000 2.570 64 S HA 0.669 5.139 4.470 -0.000 0.000 0.270 64 S C 0.667 174.892 174.600 -0.625 0.000 1.149 64 S CA 0.221 58.193 58.200 -0.379 0.000 0.837 64 S CB 2.014 65.121 63.200 -0.154 0.000 1.124 64 S HN 0.956 nan 8.310 nan 0.000 0.465 65 G N 1.661 110.132 108.800 -0.548 0.000 3.088 65 G HA2 0.159 4.119 3.960 -0.000 0.000 0.217 65 G HA3 0.159 4.119 3.960 -0.000 0.000 0.217 65 G C 0.132 174.973 174.900 -0.099 0.000 1.159 65 G CA -0.179 44.725 45.100 -0.327 0.000 0.760 65 G HN 0.577 nan 8.290 nan 0.000 0.550 66 N N 0.589 119.238 118.700 -0.085 0.000 2.524 66 N HA 0.432 5.172 4.740 -0.000 0.000 0.261 66 N C 1.081 176.563 175.510 -0.047 0.000 0.998 66 N CA 0.027 53.055 53.050 -0.037 0.000 0.915 66 N CB 1.704 40.184 38.487 -0.011 0.000 1.187 66 N HN -0.058 nan 8.380 nan 0.000 0.507 67 A N 3.385 126.180 122.820 -0.042 0.000 1.930 67 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 67 A C 1.675 179.244 177.584 -0.026 0.000 1.175 67 A CA 1.408 53.422 52.037 -0.039 0.000 0.627 67 A CB -0.100 18.879 19.000 -0.035 0.000 0.815 67 A HN 0.680 nan 8.150 nan 0.000 0.443 68 E N -0.332 119.857 120.200 -0.017 0.000 2.107 68 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 68 E C 2.010 178.606 176.600 -0.006 0.000 0.982 68 E CA 1.344 57.738 56.400 -0.010 0.000 0.809 68 E CB -0.119 29.578 29.700 -0.006 0.000 0.756 68 E HN 0.692 nan 8.360 nan 0.000 0.459 69 K N 0.416 120.812 120.400 -0.006 0.000 2.057 69 K HA -0.029 4.291 4.320 -0.000 0.000 0.206 69 K C 2.043 178.642 176.600 -0.001 0.000 1.050 69 K CA 1.150 57.437 56.287 -0.000 0.000 0.935 69 K CB -0.107 32.394 32.500 0.001 0.000 0.715 69 K HN 0.125 nan 8.250 nan 0.000 0.439 70 A N 1.004 123.816 122.820 -0.014 0.000 1.933 70 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 70 A C 2.263 179.844 177.584 -0.004 0.000 1.175 70 A CA 2.255 54.282 52.037 -0.015 0.000 0.628 70 A CB -0.806 18.173 19.000 -0.034 0.000 0.814 70 A HN 0.468 nan 8.150 nan 0.000 0.444 71 K N -0.082 120.313 120.400 -0.007 0.000 2.155 71 K HA 0.144 4.464 4.320 -0.000 0.000 0.203 71 K C 1.808 178.410 176.600 0.004 0.000 1.052 71 K CA 1.362 57.646 56.287 -0.005 0.000 0.948 71 K CB -0.838 31.655 32.500 -0.012 0.000 0.728 71 K HN 0.558 nan 8.250 nan 0.000 0.448 72 I N 0.227 120.802 120.570 0.008 0.000 2.233 72 I HA -0.190 3.980 4.170 -0.000 0.000 0.243 72 I C 2.302 178.439 176.117 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 38.097 38.000 0.012 0.000 1.067 72 I HN 0.113 nan 8.210 nan 0.000 0.413 73 V N 0.960 120.907 119.914 0.055 0.000 2.407 73 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 73 V C 2.633 178.823 176.094 0.160 0.000 1.055 73 V CA 1.901 64.275 62.300 0.123 0.000 1.049 73 V CB -0.926 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 -0.090 122.777 122.820 0.078 0.000 1.930 74 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 74 A C 2.389 180.005 177.584 0.054 0.000 1.175 74 A CA 1.860 53.935 52.037 0.063 0.000 0.627 74 A CB -0.608 18.407 19.000 0.025 0.000 0.815 74 A HN 0.550 nan 8.150 nan 0.000 0.443 75 A N -0.463 122.374 122.820 0.029 0.000 1.929 75 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 75 A C 1.914 179.482 177.584 -0.028 0.000 1.176 75 A CA 1.537 53.574 52.037 0.000 0.000 0.628 75 A CB -0.381 18.614 19.000 -0.008 0.000 0.816 75 A HN 0.602 nan 8.150 nan 0.000 0.444 76 E N -1.750 118.430 120.200 -0.035 0.000 2.107 76 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 76 E C 0.819 177.209 176.600 -0.351 0.000 0.982 76 E CA 1.069 57.361 56.400 -0.180 0.000 0.809 76 E CB -0.107 29.494 29.700 -0.164 0.000 0.756 76 E HN 0.802 nan 8.360 nan 0.000 0.459 77 Y N -0.924 119.357 120.300 -0.031 0.000 2.485 77 Y HA 0.252 4.802 4.550 -0.000 0.000 0.260 77 Y C 1.232 177.108 175.900 -0.039 0.000 1.173 77 Y CA 0.284 58.361 58.100 -0.039 0.000 1.252 77 Y CB 1.308 39.732 38.460 -0.061 0.000 1.123 77 Y HN 0.066 nan 8.280 nan 0.000 0.524 78 G N 0.702 109.532 108.800 0.051 0.000 2.176 78 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.252 78 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.252 78 G C -0.157 174.761 174.900 0.030 0.000 1.024 78 G CA 0.276 45.392 45.100 0.027 0.000 0.755 78 G HN 0.130 nan 8.290 nan 0.000 0.507 79 V N 0.461 120.398 119.914 0.038 0.000 2.607 79 V HA 0.388 4.508 4.120 -0.000 0.000 0.289 79 V C 0.786 176.888 176.094 0.012 0.000 1.053 79 V CA -0.920 61.392 62.300 0.020 0.000 0.996 79 V CB 1.730 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 5.473 125.877 120.400 0.007 0.000 2.425 80 D HA 0.123 4.763 4.640 -0.000 0.000 0.247 80 D C -1.485 174.810 176.300 -0.008 0.000 1.147 80 D CA -1.528 52.471 54.000 -0.002 0.000 0.879 80 D CB 2.005 42.803 40.800 -0.003 0.000 1.179 80 D HN 0.249 nan 8.370 nan 0.000 0.456 81 P HA -0.084 nan 4.420 nan 0.000 0.223 81 P C 1.133 178.399 177.300 -0.057 0.000 1.151 81 P CA 0.953 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 1.282 121.746 120.500 -0.061 0.000 2.189 82 R HA -0.012 4.328 4.340 -0.000 0.000 0.218 82 R C 1.833 178.050 176.300 -0.138 0.000 1.074 82 R CA 1.109 57.152 56.100 -0.096 0.000 0.991 82 R CB -1.308 28.951 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 0.289 4.609 4.320 -0.000 0.000 0.201 83 K C -0.378 176.266 176.600 0.072 0.000 1.028 83 K CA -0.019 56.278 56.287 0.015 0.000 1.170 83 K CB 0.080 32.631 32.500 0.085 0.000 0.874 83 K HN 0.381 nan 8.250 nan 0.000 0.507 84 I N 1.416 121.956 120.570 -0.051 0.000 2.331 84 I HA 0.188 4.358 4.170 -0.000 0.000 0.292 84 I C -0.388 175.701 176.117 -0.046 0.000 0.998 84 I CA -0.715 60.594 61.300 0.015 0.000 1.267 84 I CB 0.468 38.450 38.000 -0.029 0.000 1.386 84 I HN -0.065 nan 8.210 nan 0.000 0.476 85 Y N 4.117 124.403 120.300 -0.024 0.000 2.621 85 Y HA 0.409 4.959 4.550 -0.000 0.000 0.334 85 Y C 0.186 176.045 175.900 -0.068 0.000 1.074 85 Y CA -0.977 57.118 58.100 -0.007 0.000 1.149 85 Y CB 1.267 39.766 38.460 0.064 0.000 1.302 85 Y HN 0.547 nan 8.280 nan 0.000 0.501 86 D N -1.393 119.079 120.400 0.120 0.000 2.553 86 D HA 0.111 4.751 4.640 -0.000 0.000 0.249 86 D C -0.271 176.051 176.300 0.037 0.000 1.062 86 D CA -0.547 53.391 54.000 -0.103 0.000 1.085 86 D CB 0.939 41.682 40.800 -0.095 0.000 1.350 86 D HN 0.487 nan 8.370 nan 0.000 0.575 87 Y N 0.060 120.464 120.300 0.173 0.000 2.421 87 Y HA -0.128 4.422 4.550 -0.000 0.000 0.292 87 Y C 2.844 178.911 175.900 0.278 0.000 1.136 87 Y CA 1.202 59.453 58.100 0.252 0.000 1.255 87 Y CB -0.637 37.943 38.460 0.200 0.000 0.991 87 Y HN 0.452 nan 8.280 nan 0.000 0.552 88 S N 0.390 116.273 115.700 0.305 0.000 2.388 88 S HA -0.107 4.363 4.470 -0.000 0.000 0.223 88 S C 1.538 176.269 174.600 0.218 0.000 1.034 88 S CA 0.756 59.087 58.200 0.219 0.000 0.963 88 S CB -0.673 62.613 63.200 0.142 0.000 0.827 88 S HN 0.570 nan 8.310 nan 0.000 0.481 89 N N 0.874 119.711 118.700 0.229 0.000 2.314 89 N HA 0.031 4.771 4.740 -0.000 0.000 0.200 89 N C 0.984 176.702 175.510 0.345 0.000 1.135 89 N CA -0.240 52.947 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 2.503 122.585 119.950 0.220 0.000 2.115 90 F HA -0.213 4.314 4.527 -0.000 0.000 0.300 90 F C 0.681 176.507 175.800 0.044 0.000 1.092 90 F CA 1.837 59.935 58.000 0.163 0.000 1.245 90 F CB -0.340 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 0.163 120.477 120.400 -0.144 0.000 2.310 91 D HA -0.039 4.601 4.640 -0.000 0.000 0.212 91 D C 2.045 178.241 176.300 -0.174 0.000 0.965 91 D CA 1.348 55.198 54.000 -0.249 0.000 0.879 91 D CB -0.482 40.274 40.800 -0.074 0.000 0.921 91 D HN 0.452 nan 8.370 nan 0.000 0.510 92 K N 1.337 121.717 120.400 -0.032 0.000 2.555 92 K HA 0.112 4.432 4.320 -0.000 0.000 0.193 92 K C 1.685 178.339 176.600 0.089 0.000 1.032 92 K CA 0.610 56.942 56.287 0.075 0.000 1.004 92 K CB -1.298 31.306 32.500 0.172 0.000 0.804 92 K HN 0.606 nan 8.250 nan 0.000 0.496 93 I N -4.086 116.357 120.570 -0.212 0.000 3.111 93 I HA 0.176 4.346 4.170 -0.000 0.000 0.272 93 I C 2.310 178.302 176.117 -0.208 0.000 1.268 93 I CA 0.843 61.935 61.300 -0.346 0.000 1.467 93 I CB -0.077 37.515 38.000 -0.680 0.000 1.087 93 I HN 0.109 nan 8.210 nan 0.000 0.467 94 A N 1.961 124.673 122.820 -0.180 0.000 2.015 94 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 94 A C 2.535 180.075 177.584 -0.074 0.000 1.163 94 A CA 1.966 53.926 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 -0.318 120.058 120.400 -0.042 0.000 2.228 95 K HA -0.017 4.303 4.320 -0.000 0.000 0.202 95 K C 0.636 177.229 176.600 -0.011 0.000 1.051 95 K CA 1.037 57.314 56.287 -0.016 0.000 0.960 95 K CB -0.378 32.126 32.500 0.006 0.000 0.743 95 K HN 0.472 nan 8.250 nan 0.000 0.458 96 D N 0.304 120.699 120.400 -0.009 0.000 2.316 96 D HA 0.149 4.789 4.640 -0.000 0.000 0.245 96 D C -1.987 174.286 176.300 -0.045 0.000 1.171 96 D CA -2.171 51.825 54.000 -0.007 0.000 0.856 96 D CB 1.973 42.788 40.800 0.025 0.000 1.090 96 D HN 0.083 nan 8.370 nan 0.000 0.476 97 P HA 0.098 nan 4.420 nan 0.000 0.261 97 P C 0.678 177.940 177.300 -0.063 0.000 1.268 97 P CA 0.062 63.130 63.100 -0.053 0.000 0.833 97 P CB 0.628 32.306 31.700 -0.036 0.000 1.231 98 K N -0.117 120.249 120.400 -0.055 0.000 2.400 98 K HA 0.196 4.516 4.320 -0.000 0.000 0.194 98 K C 0.875 177.412 176.600 -0.104 0.000 1.033 98 K CA 0.172 56.421 56.287 -0.062 0.000 1.021 98 K CB 0.308 32.789 32.500 -0.031 0.000 0.808 98 K HN 0.310 nan 8.250 nan 0.000 0.505 99 I N 2.381 122.881 120.570 -0.118 0.000 2.301 99 I HA 0.014 4.184 4.170 -0.000 0.000 0.292 99 I C 0.729 176.704 176.117 -0.236 0.000 1.046 99 I CA -0.083 61.120 61.300 -0.162 0.000 1.282 99 I CB 0.901 38.816 38.000 -0.142 0.000 1.409 99 I HN -0.020 nan 8.210 nan 0.000 0.484 100 D N 5.115 125.276 120.400 -0.399 0.000 2.262 100 D HA 0.157 4.797 4.640 -0.000 0.000 0.212 100 D C 0.667 176.739 176.300 -0.380 0.000 0.964 100 D CA 0.652 54.352 54.000 -0.499 0.000 0.875 100 D CB 0.769 40.914 40.800 -1.092 0.000 0.996 100 D HN 0.568 nan 8.370 nan 0.000 0.497 101 A N 0.361 122.891 122.820 -0.482 0.000 2.527 101 A HA 0.595 4.915 4.320 -0.000 0.000 0.293 101 A C -1.139 176.421 177.584 -0.040 0.000 1.117 101 A CA -0.495 51.421 52.037 -0.200 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 1.114 121.089 119.914 0.101 0.000 2.540 102 V HA 0.428 4.548 4.120 -0.000 0.000 0.302 102 V C -1.553 174.748 176.094 0.346 0.000 1.035 102 V CA -0.453 61.971 62.300 0.206 0.000 0.873 102 V CB 1.677 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 -0.000 0.000 0.334 103 Y C -0.221 175.705 175.900 0.044 0.000 0.958 103 Y CA -1.886 56.314 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 7.779 128.505 120.570 0.260 0.000 2.301 104 I HA 0.217 4.387 4.170 -0.000 0.000 0.292 104 I C 0.189 176.228 176.117 -0.130 0.000 1.046 104 I CA 0.174 61.461 61.300 -0.022 0.000 1.282 104 I CB 0.561 38.502 38.000 -0.099 0.000 1.409 104 I HN 0.473 nan 8.210 nan 0.000 0.484 105 I N 7.268 127.720 120.570 -0.195 0.000 3.266 105 I HA 0.292 4.462 4.170 -0.000 0.000 0.346 105 I C -0.014 176.039 176.117 -0.107 0.000 1.458 105 I CA -0.054 61.150 61.300 -0.160 0.000 0.997 105 I CB -0.290 37.567 38.000 -0.239 0.000 1.733 105 I HN 0.433 nan 8.210 nan 0.000 0.507 106 L N 2.113 123.263 121.223 -0.122 0.000 2.440 106 L HA 0.589 4.929 4.340 -0.000 0.000 0.262 106 L C -2.154 174.586 176.870 -0.217 0.000 1.072 106 L CA -1.864 52.854 54.840 -0.203 0.000 0.798 106 L CB 0.890 42.779 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 -0.333 176.477 177.300 -0.817 0.000 1.228 107 P CA -0.287 62.045 63.100 -1.281 0.000 0.786 107 P CB 0.432 31.213 31.700 -1.530 0.000 0.927 108 N N 1.088 119.288 118.700 -0.832 0.000 2.139 108 N HA -0.219 4.521 4.740 -0.000 0.000 0.199 108 N C 1.504 176.681 175.510 -0.556 0.000 1.003 108 N CA 2.233 54.780 53.050 -0.839 0.000 0.892 108 N CB -1.053 37.270 38.487 -0.272 0.000 1.039 108 N HN 0.515 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 4.537 4.470 -0.000 0.000 0.228 109 S C 1.456 175.990 174.600 -0.110 0.000 0.995 109 S CA 0.230 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 -0.000 0.000 0.230 110 L C 1.800 178.757 176.870 0.144 0.000 1.123 110 L CA 0.366 55.199 54.840 -0.012 0.000 0.900 110 L CB -1.113 40.870 42.059 -0.127 0.000 1.146 110 L HN 0.440 nan 8.230 nan 0.000 0.484 111 H N -0.956 118.097 119.070 -0.027 0.000 2.326 111 H HA -0.086 4.470 4.556 -0.000 0.000 0.301 111 H C 2.094 177.460 175.328 0.064 0.000 1.081 111 H CA 0.956 57.010 56.048 0.009 0.000 1.334 111 H CB 0.489 30.253 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 -0.235 4.085 4.320 -0.000 0.000 0.217 112 A C 2.214 179.855 177.584 0.096 0.000 1.181 112 A CA 1.841 53.956 52.037 0.131 0.000 0.623 112 A CB -0.505 18.549 19.000 0.090 0.000 0.818 112 A HN 0.568 nan 8.150 nan 0.000 0.443 113 E N -1.190 119.043 120.200 0.055 0.000 2.051 113 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 113 E C 1.614 178.115 176.600 -0.165 0.000 0.991 113 E CA 1.436 57.793 56.400 -0.072 0.000 0.799 113 E CB -0.276 29.334 29.700 -0.150 0.000 0.748 113 E HN 0.597 nan 8.360 nan 0.000 0.449 114 F N 0.397 120.299 119.950 -0.080 0.000 2.456 114 F HA 0.099 4.626 4.527 -0.000 0.000 0.298 114 F C 2.259 178.043 175.800 -0.028 0.000 1.104 114 F CA 0.737 58.646 58.000 -0.152 0.000 1.435 114 F CB -0.106 38.671 39.000 -0.371 0.000 1.078 114 F HN 0.145 nan 8.300 nan 0.000 0.546 115 A N 0.294 123.187 122.820 0.121 0.000 1.872 115 A HA -0.081 4.239 4.320 -0.000 0.000 0.214 115 A C 2.182 179.756 177.584 -0.017 0.000 1.187 115 A CA 1.242 53.284 52.037 0.008 0.000 0.614 115 A CB -0.917 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 -0.844 119.811 120.570 0.141 0.000 2.286 116 I HA -0.251 3.919 4.170 -0.000 0.000 0.248 116 I C 2.763 178.966 176.117 0.143 0.000 1.115 116 I CA 1.253 62.675 61.300 0.205 0.000 1.392 116 I CB -0.209 37.871 38.000 0.132 0.000 1.065 116 I HN 0.268 nan 8.210 nan 0.000 0.418 117 R N 0.275 120.835 120.500 0.099 0.000 2.115 117 R HA -0.074 4.266 4.340 -0.000 0.000 0.230 117 R C 2.350 178.722 176.300 0.121 0.000 1.111 117 R CA 1.302 57.481 56.100 0.132 0.000 0.976 117 R CB -0.287 30.134 30.300 0.201 0.000 0.870 117 R HN 0.352 nan 8.270 nan 0.000 0.445 118 A N 0.064 122.960 122.820 0.128 0.000 1.968 118 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 118 A C 1.634 179.127 177.584 -0.152 0.000 1.169 118 A CA 0.876 52.882 52.037 -0.050 0.000 0.638 118 A CB -0.322 18.656 19.000 -0.036 0.000 0.812 118 A HN 0.160 nan 8.150 nan 0.000 0.446 119 F N 0.500 120.473 119.950 0.039 0.000 2.259 119 F HA -0.004 4.523 4.527 0.000 0.000 0.298 119 F C 2.183 177.965 175.800 -0.029 0.000 1.088 119 F CA 1.186 59.184 58.000 -0.002 0.000 1.358 119 F CB -0.164 38.846 39.000 0.018 0.000 1.040 119 F HN 0.150 nan 8.300 nan 0.000 0.505 120 K N -0.399 120.080 120.400 0.131 0.000 2.296 120 K HA 0.089 4.409 4.320 -0.000 0.000 0.200 120 K C 1.859 178.453 176.600 -0.010 0.000 1.048 120 K CA 0.880 57.199 56.287 0.052 0.000 0.966 120 K CB -0.194 32.328 32.500 0.038 0.000 0.754 120 K HN 0.156 nan 8.250 nan 0.000 0.466 121 A N 0.708 123.494 122.820 -0.057 0.000 2.251 121 A HA 0.214 4.534 4.320 -0.000 0.000 0.209 121 A C 1.121 178.642 177.584 -0.105 0.000 1.187 121 A CA 0.612 52.576 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 -0.066 108.699 108.800 -0.058 0.000 2.225 122 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.264 122 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.264 122 G C -0.144 174.675 174.900 -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 -0.000 0.000 0.239 123 K C 0.057 176.553 176.600 -0.173 0.000 0.991 123 K CA -0.954 55.217 56.287 -0.193 0.000 0.845 123 K CB 1.066 33.464 32.500 -0.169 0.000 1.197 123 K HN 0.420 nan 8.250 nan 0.000 0.441 124 H N -0.771 118.315 119.070 0.026 0.000 2.505 124 H HA 0.367 4.923 4.556 -0.000 0.000 0.351 124 H C -0.385 174.947 175.328 0.007 0.000 1.151 124 H CA -0.458 55.669 56.048 0.131 0.000 1.339 124 H CB 1.138 31.006 29.762 0.176 0.000 1.483 124 H HN 0.010 nan 8.280 nan 0.000 0.558 125 V N 3.285 123.294 119.914 0.159 0.000 2.487 125 V HA 0.187 4.307 4.120 -0.000 0.000 0.298 125 V C -0.429 175.744 176.094 0.132 0.000 1.028 125 V CA -0.760 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 5.892 125.566 119.600 0.124 0.000 2.149 126 M HA 0.628 5.108 4.480 -0.000 0.000 0.342 126 M C -0.883 175.460 176.300 0.072 0.000 1.068 126 M CA 0.210 55.521 55.300 0.019 0.000 0.991 126 M CB 1.001 33.465 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 -0.000 0.000 0.319 127 C C -0.060 174.938 174.990 0.014 0.000 1.208 127 C CA -0.551 58.480 59.018 0.022 0.000 1.619 127 C CB 1.477 29.207 27.740 -0.017 0.000 2.230 127 C HN 0.893 nan 8.230 nan 0.000 0.492 128 E N 2.074 122.237 120.200 -0.061 0.000 2.371 128 E HA 0.269 4.619 4.350 -0.000 0.000 0.257 128 E C -0.325 176.274 176.600 -0.001 0.000 1.134 128 E CA -0.009 56.408 56.400 0.028 0.000 0.919 128 E CB 0.939 30.695 29.700 0.093 0.000 1.025 128 E HN 0.738 nan 8.360 nan 0.000 0.438 129 K N 1.353 121.717 120.400 -0.059 0.000 2.185 129 K HA 0.429 4.749 4.320 -0.000 0.000 0.271 129 K C -2.329 174.320 176.600 0.081 0.000 1.013 129 K CA -1.429 54.777 56.287 -0.134 0.000 0.943 129 K CB 0.139 32.394 32.500 -0.408 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 0.390 177.779 177.300 0.149 0.000 1.261 130 P CA -0.683 62.445 63.100 0.046 0.000 0.821 130 P CB 1.224 32.949 31.700 0.042 0.000 1.013 131 M N 1.379 121.052 119.600 0.121 0.000 2.147 131 M HA -0.240 4.240 4.480 -0.000 0.000 0.253 131 M C 0.520 176.960 176.300 0.234 0.000 1.075 131 M CA 2.497 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 0.592 nan 8.290 nan 0.000 0.409 132 A N -2.279 120.616 122.820 0.126 0.000 2.493 132 A HA 0.436 4.756 4.320 -0.000 0.000 0.300 132 A C 0.367 177.962 177.584 0.018 0.000 1.152 132 A CA -0.003 52.073 52.037 0.066 0.000 0.643 132 A CB 0.160 19.204 19.000 0.075 0.000 1.316 132 A HN 0.353 nan 8.150 nan 0.000 0.469 133 T N -1.896 112.658 114.554 -0.001 0.000 3.069 133 T HA 0.450 4.800 4.350 -0.000 0.000 0.252 133 T C 0.571 175.283 174.700 0.020 0.000 1.053 133 T CA 0.889 62.995 62.100 0.010 0.000 0.964 133 T CB -0.623 68.242 68.868 -0.004 0.000 1.005 133 T HN 1.938 nan 8.240 nan 0.000 0.532 134 S N -0.552 115.158 115.700 0.015 0.000 2.588 134 S HA 0.542 5.012 4.470 -0.000 0.000 0.275 134 S C 0.695 175.296 174.600 0.000 0.000 1.130 134 S CA -0.570 57.634 58.200 0.008 0.000 0.855 134 S CB 1.718 64.919 63.200 0.002 0.000 1.116 134 S HN -0.094 nan 8.310 nan 0.000 0.472 135 V N 1.978 121.880 119.914 -0.021 0.000 2.548 135 V HA 0.009 4.129 4.120 -0.000 0.000 0.249 135 V C 2.919 178.992 176.094 -0.035 0.000 1.055 135 V CA 2.168 64.441 62.300 -0.046 0.000 1.065 135 V CB -1.467 30.299 31.823 -0.095 0.000 0.681 135 V HN 0.988 nan 8.190 nan 0.000 0.462 136 A N -0.241 122.564 122.820 -0.026 0.000 1.969 136 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 136 A C 1.971 179.556 177.584 0.001 0.000 1.169 136 A CA 1.790 53.817 52.037 -0.017 0.000 0.635 136 A CB -0.470 18.521 19.000 -0.016 0.000 0.810 136 A HN 0.492 nan 8.150 nan 0.000 0.445 137 D N -0.832 119.575 120.400 0.011 0.000 2.183 137 D HA -0.068 4.572 4.640 -0.000 0.000 0.203 137 D C 1.892 178.221 176.300 0.049 0.000 0.969 137 D CA 0.854 54.873 54.000 0.030 0.000 0.842 137 D CB -0.381 40.438 40.800 0.032 0.000 0.957 137 D HN 0.422 nan 8.370 nan 0.000 0.484 138 C N 0.192 119.516 119.300 0.041 0.000 2.446 138 C HA -0.076 4.384 4.460 -0.000 0.000 0.277 138 C C 2.620 177.639 174.990 0.048 0.000 1.275 138 C CA 0.402 59.453 59.018 0.055 0.000 1.727 138 C CB -0.569 27.192 27.740 0.036 0.000 2.010 138 C HN 0.297 nan 8.230 nan 0.000 0.486 139 Q N 0.914 120.727 119.800 0.021 0.000 2.119 139 Q HA -0.071 4.269 4.340 -0.000 0.000 0.201 139 Q C 2.317 178.327 176.000 0.017 0.000 0.972 139 Q CA 1.581 57.391 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 -0.933 119.583 120.500 0.026 0.000 2.096 140 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 140 R C 2.318 178.651 176.300 0.055 0.000 1.127 140 R CA 1.639 57.758 56.100 0.032 0.000 0.968 140 R CB -0.203 30.120 30.300 0.037 0.000 0.861 140 R HN 0.363 nan 8.270 nan 0.000 0.440 141 M N -0.080 119.574 119.600 0.089 0.000 2.175 141 M HA -0.136 4.344 4.480 -0.000 0.000 0.264 141 M C 2.122 178.475 176.300 0.088 0.000 1.063 141 M CA 1.513 56.909 55.300 0.161 0.000 1.119 141 M CB -0.035 32.678 32.600 0.188 0.000 1.377 141 M HN 0.133 nan 8.290 nan 0.000 0.415 142 I N -0.186 120.406 120.570 0.037 0.000 2.286 142 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 142 I C 1.686 177.751 176.117 -0.086 0.000 1.104 142 I CA 1.018 62.308 61.300 -0.016 0.000 1.397 142 I CB -0.414 37.597 38.000 0.019 0.000 1.072 142 I HN 0.219 nan 8.210 nan 0.000 0.417 143 D N 1.062 121.429 120.400 -0.056 0.000 2.144 143 D HA -0.115 4.525 4.640 -0.000 0.000 0.200 143 D C 2.211 178.447 176.300 -0.106 0.000 0.978 143 D CA 1.423 55.385 54.000 -0.064 0.000 0.833 143 D CB -0.072 40.711 40.800 -0.029 0.000 0.961 143 D HN 0.303 nan 8.370 nan 0.000 0.470 144 A N 0.603 123.357 122.820 -0.110 0.000 1.969 144 A HA 0.066 4.386 4.320 -0.000 0.000 0.218 144 A C 2.223 179.530 177.584 -0.462 0.000 1.169 144 A CA 1.770 53.731 52.037 -0.128 0.000 0.635 144 A CB -0.410 18.634 19.000 0.073 0.000 0.810 144 A HN 0.221 nan 8.150 nan 0.000 0.445 145 A N -0.315 122.007 122.820 -0.830 0.000 1.930 145 A HA -0.041 4.279 4.320 -0.000 0.000 0.215 145 A C 2.095 179.350 177.584 -0.549 0.000 1.176 145 A CA 1.595 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 -0.327 119.885 120.400 -0.313 0.000 2.057 146 K HA -0.014 4.306 4.320 -0.000 0.000 0.206 146 K C 2.221 178.746 176.600 -0.126 0.000 1.050 146 K CA 1.050 57.240 56.287 -0.161 0.000 0.935 146 K CB -0.238 32.199 32.500 -0.105 0.000 0.715 146 K HN 0.424 nan 8.250 nan 0.000 0.439 147 A N 0.840 123.581 122.820 -0.132 0.000 1.969 147 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 147 A C 2.153 179.693 177.584 -0.073 0.000 1.169 147 A CA 1.687 53.674 52.037 -0.083 0.000 0.635 147 A CB -0.374 18.588 19.000 -0.065 0.000 0.810 147 A HN 0.330 nan 8.150 nan 0.000 0.445 148 A N -1.532 121.223 122.820 -0.109 0.000 2.132 148 A HA 0.150 4.470 4.320 -0.000 0.000 0.213 148 A C 1.005 178.560 177.584 -0.049 0.000 1.154 148 A CA 0.722 52.728 52.037 -0.053 0.000 0.753 148 A CB -0.510 18.497 19.000 0.012 0.000 0.826 148 A HN 0.647 nan 8.150 nan 0.000 0.469 149 N N -0.928 117.728 118.700 -0.074 0.000 2.783 149 N HA -0.124 4.616 4.740 -0.000 0.000 0.247 149 N C -1.043 174.470 175.510 0.005 0.000 1.089 149 N CA 0.589 53.618 53.050 -0.034 0.000 0.690 149 N CB -0.428 38.051 38.487 -0.013 0.000 0.991 149 N HN 0.300 nan 8.380 nan 0.000 0.552 150 K N 0.882 121.276 120.400 -0.010 0.000 2.350 150 K HA 0.443 4.763 4.320 -0.000 0.000 0.241 150 K C -0.076 176.660 176.600 0.227 0.000 0.994 150 K CA -0.526 55.845 56.287 0.141 0.000 0.839 150 K CB 1.217 33.836 32.500 0.198 0.000 1.244 150 K HN 0.074 nan 8.250 nan 0.000 0.443 151 K N 0.820 121.523 120.400 0.504 0.000 2.174 151 K HA 0.408 4.728 4.320 -0.000 0.000 0.275 151 K C -0.588 176.268 176.600 0.427 0.000 1.015 151 K CA -0.357 56.136 56.287 0.344 0.000 0.933 151 K CB 0.795 33.428 32.500 0.222 0.000 1.025 151 K HN 0.310 nan 8.250 nan 0.000 0.463 152 L N 4.861 126.272 121.223 0.313 0.000 2.376 152 L HA 0.482 4.822 4.340 -0.000 0.000 0.275 152 L C -1.414 175.598 176.870 0.236 0.000 0.987 152 L CA -0.592 54.463 54.840 0.359 0.000 0.828 152 L CB 1.392 43.656 42.059 0.341 0.000 1.249 152 L HN 0.748 nan 8.230 nan 0.000 0.409 153 M N 5.091 124.814 119.600 0.204 0.000 2.393 153 M HA 0.518 4.998 4.480 -0.000 0.000 0.316 153 M C -1.365 175.020 176.300 0.142 0.000 1.087 153 M CA -0.717 54.690 55.300 0.178 0.000 0.937 153 M CB 2.010 34.694 32.600 0.141 0.000 1.668 153 M HN 0.347 nan 8.290 nan 0.000 0.438 154 I N 3.023 123.700 120.570 0.177 0.000 2.428 154 I HA 0.297 4.467 4.170 -0.000 0.000 0.296 154 I C 1.157 177.291 176.117 0.029 0.000 0.985 154 I CA -0.466 60.882 61.300 0.080 0.000 1.260 154 I CB 1.092 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 5.959 114.719 108.800 -0.065 0.000 3.180 155 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.252 155 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.252 155 G C -0.233 174.637 174.900 -0.050 0.000 0.871 155 G CA -0.072 45.032 45.100 0.007 0.000 1.979 155 G HN 0.445 nan 8.290 nan 0.000 0.624 156 Y N 0.838 121.165 120.300 0.044 0.000 2.636 156 Y HA 0.144 4.694 4.550 -0.000 0.000 0.341 156 Y C 2.072 177.939 175.900 -0.056 0.000 1.169 156 Y CA -0.959 57.044 58.100 -0.161 0.000 1.498 156 Y CB 0.394 38.453 38.460 -0.667 0.000 1.362 156 Y HN 0.543 nan 8.280 nan 0.000 0.494 157 R N -1.045 119.577 120.500 0.205 0.000 2.159 157 R HA -0.148 4.192 4.340 -0.000 0.000 0.237 157 R C 1.267 177.628 176.300 0.102 0.000 1.131 157 R CA 1.741 57.948 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 0.697 120.064 119.300 0.111 0.000 2.472 158 C HA 0.054 4.514 4.460 -0.000 0.000 0.278 158 C C 1.700 176.650 174.990 -0.068 0.000 1.447 158 C CA 0.254 59.328 59.018 0.094 0.000 1.773 158 C CB -1.444 26.495 27.740 0.331 0.000 1.793 158 C HN 0.572 nan 8.230 nan 0.000 0.544 159 H N -2.240 116.622 119.070 -0.347 0.000 2.548 159 H HA 0.011 4.566 4.556 -0.000 0.000 0.265 159 H C 0.739 175.456 175.328 -1.018 0.000 0.969 159 H CA 0.796 56.385 56.048 -0.765 0.000 1.155 159 H CB 0.238 29.460 29.762 -0.899 0.000 1.394 159 H HN 0.566 nan 8.280 nan 0.000 0.570 160 Y N -0.370 119.911 120.300 -0.031 0.000 2.588 160 Y HA 0.139 4.689 4.550 -0.000 0.000 0.247 160 Y C -0.071 175.783 175.900 -0.075 0.000 1.157 160 Y CA -0.799 57.255 58.100 -0.077 0.000 1.215 160 Y CB 0.427 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 0.987 121.368 120.400 -0.031 0.000 2.225 161 D HA 0.220 4.860 4.640 -0.000 0.000 0.248 161 D C -1.957 174.329 176.300 -0.023 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 1.342 178.645 177.300 0.005 0.000 1.150 162 P CA 1.047 64.149 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 -0.000 0.000 0.265 163 M C 1.728 178.047 176.300 0.031 0.000 1.066 163 M CA 1.346 56.657 55.300 0.019 0.000 1.127 163 M CB -1.721 30.890 32.600 0.019 0.000 1.379 163 M HN 0.002 nan 8.290 nan 0.000 0.420 164 N N -0.241 118.477 118.700 0.031 0.000 2.270 164 N HA -0.099 4.641 4.740 -0.000 0.000 0.181 164 N C 1.642 177.151 175.510 -0.001 0.000 1.016 164 N CA 0.795 53.883 53.050 0.063 0.000 0.870 164 N CB 0.107 38.629 38.487 0.057 0.000 0.979 164 N HN 0.158 nan 8.380 nan 0.000 0.431 165 R N 1.133 121.604 120.500 -0.048 0.000 2.115 165 R HA 0.126 4.466 4.340 -0.000 0.000 0.226 165 R C 1.989 178.274 176.300 -0.024 0.000 1.100 165 R CA 0.484 56.543 56.100 -0.069 0.000 0.980 165 R CB -1.027 29.230 30.300 -0.072 0.000 0.875 165 R HN 0.186 nan 8.270 nan 0.000 0.445 166 A N 0.748 123.566 122.820 -0.002 0.000 1.898 166 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 166 A C 2.291 179.885 177.584 0.018 0.000 1.181 166 A CA 1.708 53.750 52.037 0.008 0.000 0.620 166 A CB -0.605 18.403 19.000 0.014 0.000 0.819 166 A HN 0.293 nan 8.150 nan 0.000 0.442 167 A N -0.620 122.221 122.820 0.036 0.000 1.902 167 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 167 A C 2.220 179.832 177.584 0.048 0.000 1.181 167 A CA 1.730 53.799 52.037 0.054 0.000 0.623 167 A CB -0.874 18.186 19.000 0.101 0.000 0.818 167 A HN 0.363 nan 8.150 nan 0.000 0.443 168 V N 0.209 120.152 119.914 0.048 0.000 2.358 168 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 168 V C 2.552 178.651 176.094 0.008 0.000 1.047 168 V CA 2.440 64.761 62.300 0.035 0.000 1.035 168 V CB -0.621 31.209 31.823 0.012 0.000 0.658 168 V HN 0.741 nan 8.190 nan 0.000 0.452 169 K N 0.834 121.234 120.400 0.001 0.000 2.032 169 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 169 K C 2.059 178.658 176.600 -0.003 0.000 1.048 169 K CA 2.174 58.459 56.287 -0.004 0.000 0.927 169 K CB -0.374 32.123 32.500 -0.004 0.000 0.712 169 K HN 0.526 nan 8.250 nan 0.000 0.441 170 L N -1.041 120.182 121.223 0.000 0.000 2.217 170 L HA 0.080 4.420 4.340 -0.000 0.000 0.211 170 L C 1.979 178.844 176.870 -0.009 0.000 1.107 170 L CA 1.335 56.173 54.840 -0.003 0.000 0.783 170 L CB -0.342 41.718 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 4.026 4.170 -0.000 0.000 0.245 171 I C 2.580 178.681 176.117 -0.027 0.000 1.104 171 I CA 0.718 62.004 61.300 -0.023 0.000 1.397 171 I CB -0.143 37.839 38.000 -0.029 0.000 1.072 171 I HN 0.223 nan 8.210 nan 0.000 0.417 172 R N 0.981 121.469 120.500 -0.020 0.000 2.148 172 R HA -0.093 4.247 4.340 -0.000 0.000 0.227 172 R C 1.556 177.847 176.300 -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 -0.288 119.904 120.200 -0.013 0.000 2.476 173 E HA 0.029 4.379 4.350 -0.000 0.000 0.191 173 E C -0.334 176.257 176.600 -0.015 0.000 1.064 173 E CA -0.154 56.239 56.400 -0.012 0.000 0.866 173 E CB -0.005 29.690 29.700 -0.010 0.000 0.952 173 E HN 0.183 nan 8.360 nan 0.000 0.492 174 N N 0.900 119.589 118.700 -0.018 0.000 2.747 174 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 174 N C 0.409 175.907 175.510 -0.019 0.000 1.107 174 N CA 0.574 53.612 53.050 -0.021 0.000 0.707 174 N CB -0.829 37.647 38.487 -0.019 0.000 1.054 174 N HN 0.287 nan 8.380 nan 0.000 0.555 175 Q N -0.630 119.159 119.800 -0.018 0.000 2.378 175 Q HA 0.057 4.397 4.340 -0.000 0.000 0.205 175 Q C 1.444 177.434 176.000 -0.017 0.000 0.954 175 Q CA 0.824 56.617 55.803 -0.017 0.000 0.901 175 Q CB 0.250 28.980 28.738 -0.014 0.000 0.981 175 Q HN 0.607 nan 8.270 nan 0.000 0.483 176 L N -1.339 119.872 121.223 -0.021 0.000 2.556 176 L HA 0.252 4.592 4.340 -0.000 0.000 0.226 176 L C 1.093 177.949 176.870 -0.023 0.000 1.089 176 L CA 0.332 55.159 54.840 -0.021 0.000 0.864 176 L CB 0.115 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 1.377 110.162 108.800 -0.025 0.000 2.484 177 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.225 177 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.225 177 G C -0.315 174.566 174.900 -0.032 0.000 1.250 177 G CA -0.179 44.907 45.100 -0.025 0.000 0.926 177 G HN 0.188 nan 8.290 nan 0.000 0.581 178 K N 0.814 121.196 120.400 -0.030 0.000 2.349 178 K HA 0.518 4.838 4.320 -0.000 0.000 0.289 178 K C 0.604 177.177 176.600 -0.044 0.000 1.064 178 K CA -0.507 55.759 56.287 -0.036 0.000 0.947 178 K CB -0.047 32.437 32.500 -0.028 0.000 1.007 178 K HN 0.488 nan 8.250 nan 0.000 0.478 179 L N 3.999 125.185 121.223 -0.062 0.000 2.410 179 L HA 0.238 4.578 4.340 -0.000 0.000 0.273 179 L C 1.219 178.045 176.870 -0.073 0.000 1.152 179 L CA 0.001 54.793 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 2.657 111.420 108.800 -0.062 0.000 2.663 180 G HA2 0.259 4.219 3.960 -0.000 0.000 0.200 180 G HA3 0.259 4.219 3.960 -0.000 0.000 0.200 180 G C -0.226 174.653 174.900 -0.035 0.000 1.114 180 G CA 0.025 45.100 45.100 -0.042 0.000 0.861 180 G HN 0.423 nan 8.290 nan 0.000 0.702 181 M N 1.666 121.238 119.600 -0.046 0.000 2.271 181 M HA 0.669 5.149 4.480 -0.000 0.000 0.285 181 M C -1.839 174.420 176.300 -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 3.421 123.278 119.914 -0.095 0.000 2.604 182 V HA 0.810 4.930 4.120 -0.000 0.000 0.305 182 V C -0.580 175.370 176.094 -0.241 0.000 1.043 182 V CA -0.533 61.665 62.300 -0.169 0.000 0.888 182 V CB 2.262 33.945 31.823 -0.234 0.000 0.995 182 V HN 0.870 nan 8.190 nan 0.000 0.429 183 T N 2.751 117.138 114.554 -0.279 0.000 2.879 183 T HA 0.640 4.990 4.350 -0.000 0.000 0.290 183 T C -0.191 174.347 174.700 -0.271 0.000 0.993 183 T CA -0.571 61.256 62.100 -0.455 0.000 0.975 183 T CB 1.617 70.211 68.868 -0.457 0.000 0.981 183 T HN 0.922 nan 8.240 nan 0.000 0.439 184 T N 0.028 114.402 114.554 -0.301 0.000 2.907 184 T HA 0.794 5.144 4.350 -0.000 0.000 0.292 184 T C -1.619 173.044 174.700 -0.061 0.000 1.043 184 T CA -0.829 61.241 62.100 -0.050 0.000 1.003 184 T CB 2.147 70.933 68.868 -0.137 0.000 1.084 184 T HN 0.354 nan 8.240 nan 0.000 0.483 185 D N 1.482 121.946 120.400 0.107 0.000 2.891 185 D HA 0.365 5.005 4.640 -0.000 0.000 0.224 185 D C -1.386 174.973 176.300 0.099 0.000 1.321 185 D CA -0.447 53.578 54.000 0.040 0.000 0.929 185 D CB 1.918 42.713 40.800 -0.007 0.000 1.551 185 D HN 0.674 nan 8.370 nan 0.000 0.574 186 N N 0.589 119.362 118.700 0.121 0.000 2.461 186 N HA 0.545 5.285 4.740 -0.000 0.000 0.284 186 N C -1.352 174.206 175.510 0.079 0.000 1.049 186 N CA -0.490 52.624 53.050 0.108 0.000 0.889 186 N CB 1.776 40.390 38.487 0.212 0.000 1.365 186 N HN 0.176 nan 8.380 nan 0.000 0.499 187 S N 0.859 116.583 115.700 0.041 0.000 2.579 187 S HA 0.717 5.187 4.470 -0.000 0.000 0.272 187 S C -1.742 172.892 174.600 0.057 0.000 1.141 187 S CA -0.901 57.334 58.200 0.058 0.000 0.843 187 S CB 2.700 65.933 63.200 0.054 0.000 1.122 187 S HN 0.324 nan 8.310 nan 0.000 0.468 188 D N 0.254 120.720 120.400 0.110 0.000 2.745 188 D HA 0.277 4.917 4.640 -0.000 0.000 0.221 188 D C -1.252 175.140 176.300 0.153 0.000 1.237 188 D CA -0.384 53.676 54.000 0.100 0.000 0.781 188 D CB 2.273 43.115 40.800 0.071 0.000 1.575 188 D HN 0.413 nan 8.370 nan 0.000 0.482 189 V N 2.924 122.899 119.914 0.101 0.000 2.446 189 V HA 0.080 4.200 4.120 -0.000 0.000 0.276 189 V C 0.808 176.929 176.094 0.044 0.000 1.030 189 V CA -0.071 62.287 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 5.732 125.346 119.600 0.024 0.000 2.251 190 M HA 0.241 4.721 4.480 -0.000 0.000 0.346 190 M C -0.437 175.780 176.300 -0.139 0.000 1.499 190 M CA -0.083 55.121 55.300 -0.159 0.000 1.128 190 M CB 0.114 32.520 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 4.821 4.640 -0.000 0.000 0.232 191 D C 0.666 176.881 176.300 -0.142 0.000 1.070 191 D CA -0.269 53.663 54.000 -0.113 0.000 0.839 191 D CB 1.088 41.849 40.800 -0.066 0.000 1.079 191 D HN 0.708 nan 8.370 nan 0.000 0.521 192 Q N 3.011 122.722 119.800 -0.148 0.000 2.436 192 Q HA -0.096 4.244 4.340 -0.000 0.000 0.209 192 Q C 0.049 175.992 176.000 -0.095 0.000 0.965 192 Q CA 0.677 56.394 55.803 -0.144 0.000 0.910 192 Q CB 0.010 28.655 28.738 -0.154 0.000 0.980 192 Q HN 0.370 nan 8.270 nan 0.000 0.491 193 N N 1.297 119.953 118.700 -0.072 0.000 2.416 193 N HA -0.037 4.703 4.740 -0.000 0.000 0.177 193 N C -0.088 175.401 175.510 -0.035 0.000 1.036 193 N CA 0.489 53.512 53.050 -0.046 0.000 0.901 193 N CB -0.027 38.439 38.487 -0.035 0.000 0.976 193 N HN 0.300 nan 8.380 nan 0.000 0.444 194 D N 1.110 121.482 120.400 -0.047 0.000 2.351 194 D HA 0.100 4.740 4.640 -0.000 0.000 0.251 194 D C -1.658 174.620 176.300 -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 0.766 178.110 177.300 0.074 0.000 1.150 195 P CA 0.816 63.939 63.100 0.039 0.000 0.800 195 P CB 0.209 31.946 31.700 0.061 0.000 0.787 196 A N -0.143 122.706 122.820 0.049 0.000 2.014 196 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 196 A C 2.049 179.452 177.584 -0.302 0.000 1.163 196 A CA 1.166 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 0.122 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 -0.000 0.000 0.205 197 Q C 1.669 177.432 176.000 -0.394 0.000 0.919 197 Q CA 0.567 56.117 55.803 -0.421 0.000 0.932 197 Q CB -0.112 28.446 28.738 -0.301 0.000 1.058 197 Q HN 0.795 nan 8.270 nan 0.000 0.517 198 Q N 0.216 119.880 119.800 -0.228 0.000 2.124 198 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 198 Q C 1.871 177.853 176.000 -0.030 0.000 0.977 198 Q CA 1.488 57.230 55.803 -0.101 0.000 0.850 198 Q CB -0.094 28.640 28.738 -0.007 0.000 0.901 198 Q HN 0.623 nan 8.270 nan 0.000 0.429 199 W N -0.241 121.040 121.300 -0.032 0.000 2.770 199 W HA 0.094 4.754 4.660 -0.000 0.000 0.256 199 W C 0.947 177.455 176.519 -0.018 0.000 1.291 199 W CA -0.003 57.327 57.345 -0.026 0.000 1.396 199 W CB -0.300 29.145 29.460 -0.025 0.000 1.114 199 W HN 0.008 nan 8.180 nan 0.000 0.637 200 R N 1.023 121.217 120.500 -0.510 0.000 2.189 200 R HA 0.032 4.372 4.340 -0.000 0.000 0.218 200 R C 2.225 178.435 176.300 -0.149 0.000 1.074 200 R CA 0.964 56.794 56.100 -0.452 0.000 0.991 200 R CB -0.232 29.649 30.300 -0.698 0.000 0.883 200 R HN 0.263 nan 8.270 nan 0.000 0.457 201 L N 0.183 121.322 121.223 -0.140 0.000 2.446 201 L HA 0.067 4.407 4.340 -0.000 0.000 0.219 201 L C 0.561 177.427 176.870 -0.007 0.000 1.116 201 L CA 0.279 55.071 54.840 -0.081 0.000 0.844 201 L CB -0.045 41.928 42.059 -0.143 0.000 0.970 201 L HN -0.024 nan 8.230 nan 0.000 0.457 202 R N 0.282 120.801 120.500 0.031 0.000 2.202 202 R HA 0.117 4.457 4.340 -0.000 0.000 0.334 202 R C 1.133 177.480 176.300 0.077 0.000 1.036 202 R CA -0.139 55.994 56.100 0.056 0.000 0.878 202 R CB 1.447 31.795 30.300 0.080 0.000 1.067 202 R HN -0.088 nan 8.270 nan 0.000 0.457 203 R N 2.948 123.475 120.500 0.044 0.000 2.105 203 R HA -0.174 4.166 4.340 -0.000 0.000 0.239 203 R C 2.212 178.531 176.300 0.032 0.000 1.135 203 R CA 2.385 58.502 56.100 0.029 0.000 0.967 203 R CB -0.701 29.595 30.300 -0.006 0.000 0.861 203 R HN 0.877 nan 8.270 nan 0.000 0.442 204 E N 0.149 120.367 120.200 0.029 0.000 2.204 204 E HA 0.056 4.406 4.350 -0.000 0.000 0.194 204 E C 2.104 178.718 176.600 0.024 0.000 0.989 204 E CA 1.514 57.925 56.400 0.019 0.000 0.824 204 E CB -0.315 29.392 29.700 0.010 0.000 0.756 204 E HN 0.639 nan 8.360 nan 0.000 0.477 205 L N -1.474 119.788 121.223 0.066 0.000 2.362 205 L HA 0.326 4.666 4.340 -0.000 0.000 0.204 205 L C 2.932 179.890 176.870 0.146 0.000 1.060 205 L CA 0.880 55.764 54.840 0.074 0.000 0.827 205 L CB 0.233 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 -0.524 122.449 122.820 0.256 0.000 1.935 206 A HA 0.218 4.538 4.320 -0.000 0.000 0.214 206 A C 1.844 179.526 177.584 0.164 0.000 1.178 206 A CA 1.190 53.415 52.037 0.314 0.000 0.640 206 A CB -0.543 18.616 19.000 0.265 0.000 0.825 206 A HN 0.497 nan 8.150 nan 0.000 0.447 207 G N -2.826 106.033 108.800 0.098 0.000 2.176 207 G HA2 0.297 4.257 3.960 -0.000 0.000 0.253 207 G HA3 0.297 4.257 3.960 -0.000 0.000 0.253 207 G C 0.952 175.895 174.900 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 -2.299 106.547 108.800 0.077 0.000 2.336 208 G HA2 0.636 4.596 3.960 -0.000 0.000 0.300 208 G HA3 0.636 4.596 3.960 -0.000 0.000 0.300 208 G C 0.445 175.429 174.900 0.140 0.000 1.375 208 G CA 0.782 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 -0.507 108.382 108.800 0.148 0.000 3.229 209 G HA2 0.490 4.450 3.960 -0.000 0.000 0.165 209 G HA3 0.490 4.450 3.960 -0.000 0.000 0.165 209 G C 1.999 176.895 174.900 -0.007 0.000 1.753 209 G CA 1.611 46.823 45.100 0.185 0.000 1.054 209 G HN 1.901 nan 8.290 nan 0.000 0.544 210 S N -0.435 114.983 115.700 -0.469 0.000 2.419 210 S HA -0.154 4.316 4.470 -0.000 0.000 0.235 210 S C 2.327 176.780 174.600 -0.244 0.000 1.019 210 S CA 1.678 59.429 58.200 -0.748 0.000 0.982 210 S CB -0.331 62.280 63.200 -0.981 0.000 0.789 210 S HN 0.378 nan 8.310 nan 0.000 0.490 211 L N 0.479 121.625 121.223 -0.129 0.000 2.109 211 L HA 0.186 4.526 4.340 -0.000 0.000 0.207 211 L C 2.428 179.198 176.870 -0.167 0.000 1.086 211 L CA 1.653 56.369 54.840 -0.207 0.000 0.760 211 L CB -0.726 41.106 42.059 -0.378 0.000 0.910 211 L HN 0.231 nan 8.230 nan 0.000 0.437 212 M N -0.848 118.730 119.600 -0.036 0.000 2.200 212 M HA -0.141 4.339 4.480 -0.000 0.000 0.265 212 M C 1.889 178.212 176.300 0.038 0.000 1.066 212 M CA 1.689 57.002 55.300 0.021 0.000 1.127 212 M CB -0.977 31.702 32.600 0.131 0.000 1.379 212 M HN 0.400 nan 8.290 nan 0.000 0.420 213 D N -0.116 120.321 120.400 0.062 0.000 2.202 213 D HA 0.003 4.643 4.640 -0.000 0.000 0.214 213 D C 1.725 178.113 176.300 0.147 0.000 0.967 213 D CA 0.948 55.017 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 -4.031 116.620 120.570 0.136 0.000 4.456 214 I HA 0.482 4.652 4.170 -0.000 0.000 0.329 214 I C 1.941 178.241 176.117 0.304 0.000 1.313 214 I CA -0.044 61.433 61.300 0.294 0.000 1.205 214 I CB 0.358 38.496 38.000 0.230 0.000 1.179 214 I HN -0.018 nan 8.210 nan 0.000 0.419 215 G N 2.039 110.920 108.800 0.136 0.000 2.484 215 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.218 215 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.218 215 G C 1.562 176.494 174.900 0.052 0.000 1.130 215 G CA 0.499 45.699 45.100 0.166 0.000 0.784 215 G HN 0.458 nan 8.290 nan 0.000 0.543 216 I N -0.688 119.858 120.570 -0.041 0.000 2.454 216 I HA -0.157 4.013 4.170 -0.000 0.000 0.254 216 I C 2.113 178.219 176.117 -0.019 0.000 1.156 216 I CA 1.003 62.245 61.300 -0.097 0.000 1.433 216 I CB 0.042 37.961 38.000 -0.136 0.000 1.082 216 I HN 0.230 nan 8.210 nan 0.000 0.432 217 Y N 0.570 120.984 120.300 0.190 0.000 2.200 217 Y HA -0.080 4.470 4.550 -0.000 0.000 0.290 217 Y C 2.576 178.663 175.900 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 -0.697 108.378 108.800 0.457 0.000 2.421 218 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 218 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 218 G C 1.597 176.532 174.900 0.059 0.000 1.143 218 G CA 0.821 46.041 45.100 0.200 0.000 0.784 218 G HN 0.333 nan 8.290 nan 0.000 0.541 219 L N 0.830 122.145 121.223 0.154 0.000 2.044 219 L HA 0.110 4.450 4.340 -0.000 0.000 0.205 219 L C 2.167 179.012 176.870 -0.043 0.000 1.075 219 L CA 1.997 56.869 54.840 0.054 0.000 0.747 219 L CB -0.646 41.325 42.059 -0.148 0.000 0.903 219 L HN 0.235 nan 8.230 nan 0.000 0.435 220 N N -0.347 118.323 118.700 -0.049 0.000 2.188 220 N HA -0.143 4.597 4.740 -0.000 0.000 0.184 220 N C 1.789 177.119 175.510 -0.299 0.000 1.018 220 N CA 1.240 54.256 53.050 -0.056 0.000 0.858 220 N CB -0.134 38.364 38.487 0.020 0.000 0.989 220 N HN 0.526 nan 8.380 nan 0.000 0.426 221 G N -0.108 108.384 108.800 -0.513 0.000 2.418 221 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 221 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 221 G C 1.515 175.798 174.900 -1.028 0.000 1.158 221 G CA 1.280 45.656 45.100 -1.207 0.000 0.771 221 G HN 0.316 nan 8.290 nan 0.000 0.545 222 T N 0.602 114.780 114.554 -0.626 0.000 2.746 222 T HA -0.077 4.273 4.350 -0.000 0.000 0.267 222 T C 2.537 177.004 174.700 -0.387 0.000 1.039 222 T CA 1.201 63.037 62.100 -0.440 0.000 1.142 222 T CB -0.121 68.638 68.868 -0.183 0.000 0.866 222 T HN 0.282 nan 8.240 nan 0.000 0.444 223 R N 0.402 120.756 120.500 -0.244 0.000 2.075 223 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 223 R C 2.481 178.575 176.300 -0.343 0.000 1.126 223 R CA 1.734 57.740 56.100 -0.156 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 -0.162 0.000 2.457 224 Y HA 0.100 4.650 4.550 -0.000 0.000 0.292 224 Y C 1.668 177.434 175.900 -0.223 0.000 1.125 224 Y CA 0.410 58.414 58.100 -0.159 0.000 1.254 224 Y CB -0.574 37.897 38.460 0.020 0.000 1.012 224 Y HN -0.094 nan 8.280 nan 0.000 0.555 225 L N -0.225 120.900 121.223 -0.164 0.000 2.131 225 L HA -0.032 4.308 4.340 -0.000 0.000 0.206 225 L C 2.307 179.039 176.870 -0.229 0.000 1.087 225 L CA 0.766 55.532 54.840 -0.124 0.000 0.767 225 L CB -0.265 41.676 42.059 -0.196 0.000 0.917 225 L HN 0.269 nan 8.230 nan 0.000 0.441 226 L N -0.710 120.286 121.223 -0.379 0.000 2.209 226 L HA 0.078 4.418 4.340 -0.000 0.000 0.207 226 L C 1.380 178.006 176.870 -0.408 0.000 1.094 226 L CA 0.758 55.339 54.840 -0.432 0.000 0.790 226 L CB -0.486 41.156 42.059 -0.695 0.000 0.932 226 L HN 0.499 nan 8.230 nan 0.000 0.447 227 G N 1.226 109.674 108.800 -0.587 0.000 2.182 227 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.248 227 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.248 227 G C -0.034 174.473 174.900 -0.655 0.000 1.042 227 G CA 0.577 45.204 45.100 -0.789 0.000 0.775 227 G HN 0.562 nan 8.290 nan 0.000 0.501 228 E N -1.527 118.346 120.200 -0.544 0.000 2.447 228 E HA 0.708 5.058 4.350 -0.000 0.000 0.279 228 E C -1.195 175.523 176.600 0.197 0.000 1.053 228 E CA -1.310 55.053 56.400 -0.061 0.000 0.840 228 E CB 1.067 30.788 29.700 0.035 0.000 1.409 228 E HN 0.017 nan 8.360 nan 0.000 0.461 229 E N 0.850 121.229 120.200 0.298 0.000 2.212 229 E HA 0.413 4.763 4.350 -0.000 0.000 0.270 229 E C -2.344 174.224 176.600 -0.054 0.000 0.956 229 E CA -2.206 54.327 56.400 0.223 0.000 0.825 229 E CB 1.540 31.352 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 0.640 177.607 177.300 -0.555 0.000 1.249 230 P CA -0.173 62.380 63.100 -0.912 0.000 0.806 230 P CB 0.852 32.025 31.700 -0.879 0.000 0.984 231 I N -1.891 118.401 120.570 -0.462 0.000 4.070 231 I HA 0.410 4.580 4.170 -0.000 0.000 0.328 231 I C 0.331 176.266 176.117 -0.303 0.000 1.298 231 I CA 0.270 61.363 61.300 -0.344 0.000 1.173 231 I CB 0.437 38.310 38.000 -0.212 0.000 1.051 231 I HN 0.228 nan 8.210 nan 0.000 0.409 232 E N 0.771 120.790 120.200 -0.301 0.000 2.343 232 E HA 0.666 5.016 4.350 -0.000 0.000 0.278 232 E C -1.800 174.687 176.600 -0.189 0.000 0.910 232 E CA -0.564 55.714 56.400 -0.204 0.000 0.757 232 E CB 3.694 33.313 29.700 -0.135 0.000 1.218 232 E HN -0.006 nan 8.360 nan 0.000 0.435 233 V N 3.073 122.918 119.914 -0.116 0.000 2.971 233 V HA 0.625 4.745 4.120 -0.000 0.000 0.309 233 V C -0.996 175.100 176.094 0.004 0.000 1.130 233 V CA -0.548 61.718 62.300 -0.056 0.000 0.964 233 V CB 2.286 34.064 31.823 -0.074 0.000 1.029 233 V HN 0.636 nan 8.190 nan 0.000 0.427 234 R N 1.969 122.502 120.500 0.054 0.000 2.698 234 R HA 0.902 5.242 4.340 -0.000 0.000 0.275 234 R C -1.180 175.203 176.300 0.138 0.000 1.001 234 R CA -0.361 55.785 56.100 0.076 0.000 0.896 234 R CB 2.339 32.673 30.300 0.055 0.000 1.218 234 R HN 0.915 nan 8.270 nan 0.000 0.462 235 A N 1.525 124.436 122.820 0.153 0.000 2.610 235 A HA 0.659 4.979 4.320 -0.000 0.000 0.291 235 A C -2.265 175.465 177.584 0.245 0.000 1.086 235 A CA -0.534 51.630 52.037 0.211 0.000 0.677 235 A CB 1.655 20.780 19.000 0.210 0.000 1.278 235 A HN 0.635 nan 8.150 nan 0.000 0.414 236 Y N -0.178 120.197 120.300 0.125 0.000 2.534 236 Y HA 0.724 5.274 4.550 -0.000 0.000 0.345 236 Y C -0.341 175.637 175.900 0.130 0.000 1.031 236 Y CA 0.113 58.277 58.100 0.107 0.000 1.022 236 Y CB 2.232 40.739 38.460 0.079 0.000 1.292 236 Y HN 1.075 nan 8.280 nan 0.000 0.459 237 T N 4.548 118.685 114.554 -0.694 0.000 2.903 237 T HA 0.587 4.937 4.350 -0.000 0.000 0.299 237 T C -2.465 171.886 174.700 -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 1.632 121.751 120.300 -0.303 0.000 2.513 238 Y HA 0.647 5.197 4.550 -0.000 0.000 0.340 238 Y C -1.276 174.543 175.900 -0.134 0.000 1.055 238 Y CA -0.430 57.568 58.100 -0.170 0.000 1.020 238 Y CB 2.138 40.625 38.460 0.045 0.000 1.301 238 Y HN 0.752 nan 8.280 nan 0.000 0.453 239 S N 3.627 118.890 115.700 -0.728 0.000 2.540 239 S HA 0.216 4.686 4.470 -0.000 0.000 0.275 239 S C -1.874 172.340 174.600 -0.644 0.000 1.123 239 S CA -0.947 56.952 58.200 -0.503 0.000 0.907 239 S CB 1.607 64.621 63.200 -0.310 0.000 1.081 239 S HN 0.743 nan 8.310 nan 0.000 0.476 240 D N 2.733 123.060 120.400 -0.122 0.000 2.383 240 D HA 0.238 4.878 4.640 -0.000 0.000 0.252 240 D C -1.075 175.246 176.300 0.035 0.000 1.166 240 D CA -1.663 52.368 54.000 0.053 0.000 0.879 240 D CB 0.905 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 0.732 63.831 63.100 -0.002 0.000 0.779 241 P CB 0.301 31.996 31.700 -0.007 0.000 0.780 242 N N -0.603 118.129 118.700 0.054 0.000 2.299 242 N HA -0.003 4.737 4.740 -0.000 0.000 0.187 242 N C 0.399 175.932 175.510 0.039 0.000 1.099 242 N CA 0.215 53.291 53.050 0.042 0.000 0.867 242 N CB 0.126 38.641 38.487 0.046 0.000 0.974 242 N HN 0.189 nan 8.380 nan 0.000 0.477 243 D N 1.906 122.349 120.400 0.072 0.000 2.317 243 D HA -0.022 4.618 4.640 -0.000 0.000 0.252 243 D C 1.122 177.391 176.300 -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 3.375 123.506 120.200 -0.114 0.000 2.347 244 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 244 E C 1.132 177.585 176.600 -0.246 0.000 1.008 244 E CA 0.601 56.918 56.400 -0.139 0.000 0.852 244 E CB 0.169 29.805 29.700 -0.107 0.000 0.783 244 E HN 0.339 nan 8.360 nan 0.000 0.505 245 R N -0.294 119.917 120.500 -0.483 0.000 2.119 245 R HA 0.037 4.377 4.340 -0.000 0.000 0.222 245 R C 0.432 176.293 176.300 -0.732 0.000 1.088 245 R CA 0.930 56.586 56.100 -0.740 0.000 0.984 245 R CB 0.036 29.602 30.300 -1.223 0.000 0.884 245 R HN 0.193 nan 8.270 nan 0.000 0.447 246 F N -0.334 119.606 119.950 -0.017 0.000 2.819 246 F HA 0.183 4.710 4.527 -0.000 0.000 0.294 246 F C 1.258 177.038 175.800 -0.033 0.000 1.166 246 F CA -0.612 57.382 58.000 -0.011 0.000 1.374 246 F CB 0.039 39.038 39.000 -0.002 0.000 0.956 246 F HN -0.259 nan 8.300 nan 0.000 0.509 247 V N -0.235 119.704 119.914 0.041 0.000 2.379 247 V HA -0.184 3.936 4.120 -0.000 0.000 0.245 247 V C 1.897 178.001 176.094 0.017 0.000 1.044 247 V CA 1.947 64.256 62.300 0.016 0.000 1.036 247 V CB -0.239 31.572 31.823 -0.019 0.000 0.664 247 V HN 0.402 nan 8.190 nan 0.000 0.453 248 E N -0.303 119.910 120.200 0.022 0.000 2.290 248 E HA 0.138 4.488 4.350 -0.000 0.000 0.197 248 E C 0.455 177.069 176.600 0.022 0.000 0.948 248 E CA 0.456 56.863 56.400 0.011 0.000 0.895 248 E CB 1.108 30.811 29.700 0.005 0.000 0.865 248 E HN 0.570 nan 8.360 nan 0.000 0.486 249 V N 0.004 119.971 119.914 0.088 0.000 3.046 249 V HA 0.361 4.481 4.120 -0.000 0.000 0.316 249 V C -0.281 175.917 176.094 0.174 0.000 1.104 249 V CA -1.204 61.163 62.300 0.111 0.000 1.006 249 V CB 1.994 33.919 31.823 0.170 0.000 1.058 249 V HN 0.038 nan 8.190 nan 0.000 0.440 250 E N 1.494 121.740 120.200 0.077 0.000 2.354 250 E HA 0.142 4.492 4.350 -0.000 0.000 0.269 250 E C -0.271 176.277 176.600 -0.088 0.000 1.036 250 E CA 0.127 56.517 56.400 -0.018 0.000 0.876 250 E CB 1.787 31.459 29.700 -0.046 0.000 1.009 250 E HN 0.874 nan 8.360 nan 0.000 0.416 251 D N 3.423 123.562 120.400 -0.435 0.000 2.232 251 D HA -0.002 4.638 4.640 -0.000 0.000 0.220 251 D C -0.133 175.962 176.300 -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 -0.394 119.972 120.500 -0.223 0.000 2.670 252 R HA 0.683 5.023 4.340 -0.000 0.000 0.289 252 R C -1.063 175.243 176.300 0.011 0.000 0.965 252 R CA -0.630 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 0.213 nan 8.270 nan 0.000 0.456 253 I N 2.911 123.538 120.570 0.094 0.000 2.692 253 I HA 0.479 4.649 4.170 -0.000 0.000 0.293 253 I C -1.580 174.709 176.117 0.287 0.000 1.200 253 I CA -0.640 60.767 61.300 0.178 0.000 1.036 253 I CB 1.598 39.707 38.000 0.183 0.000 1.258 253 I HN 0.571 nan 8.210 nan 0.000 0.421 254 I N 6.786 127.520 120.570 0.273 0.000 2.465 254 I HA 0.469 4.639 4.170 -0.000 0.000 0.291 254 I C -1.479 174.797 176.117 0.265 0.000 1.014 254 I CA -0.444 60.948 61.300 0.153 0.000 1.093 254 I CB 1.545 39.603 38.000 0.097 0.000 1.267 254 I HN 0.658 nan 8.210 nan 0.000 0.431 255 W N 5.178 126.504 121.300 0.043 0.000 2.936 255 W HA 0.726 5.386 4.660 -0.000 0.000 0.338 255 W C -1.726 174.813 176.519 0.034 0.000 1.121 255 W CA -0.686 56.673 57.345 0.023 0.000 1.209 255 W CB 0.665 30.111 29.460 -0.023 0.000 1.420 255 W HN 0.353 nan 8.180 nan 0.000 0.516 256 Q N 3.731 123.620 119.800 0.148 0.000 2.353 256 Q HA 0.703 5.043 4.340 -0.000 0.000 0.268 256 Q C -0.634 175.426 176.000 0.099 0.000 1.045 256 Q CA -1.124 54.721 55.803 0.070 0.000 0.811 256 Q CB 2.866 31.628 28.738 0.041 0.000 1.305 256 Q HN 0.611 nan 8.270 nan 0.000 0.447 257 M N 1.367 121.014 119.600 0.079 0.000 2.591 257 M HA 0.595 5.075 4.480 -0.000 0.000 0.306 257 M C -0.879 175.380 176.300 -0.068 0.000 1.190 257 M CA -0.774 54.500 55.300 -0.044 0.000 0.889 257 M CB 3.028 35.555 32.600 -0.121 0.000 1.728 257 M HN 0.533 nan 8.290 nan 0.000 0.458 258 R N 1.048 121.409 120.500 -0.231 0.000 2.599 258 R HA 0.744 5.084 4.340 -0.000 0.000 0.295 258 R C -2.011 174.080 176.300 -0.348 0.000 0.963 258 R CA -0.305 55.718 56.100 -0.128 0.000 0.883 258 R CB 1.488 31.740 30.300 -0.079 0.000 1.171 258 R HN 0.565 nan 8.270 nan 0.000 0.450 259 F N 2.033 121.948 119.950 -0.058 0.000 2.507 259 F HA 0.383 4.910 4.527 -0.000 0.000 0.327 259 F C 1.570 177.337 175.800 -0.055 0.000 1.068 259 F CA -0.895 57.066 58.000 -0.065 0.000 0.965 259 F CB 1.674 40.631 39.000 -0.072 0.000 1.192 259 F HN 0.566 nan 8.300 nan 0.000 0.476 260 R N 0.544 121.100 120.500 0.092 0.000 2.159 260 R HA -0.159 4.181 4.340 -0.000 0.000 0.237 260 R C 1.859 178.186 176.300 0.044 0.000 1.131 260 R CA 2.073 58.197 56.100 0.040 0.000 0.982 260 R CB -0.285 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 -1.733 114.006 115.700 0.066 0.000 2.447 261 S HA 0.086 4.556 4.470 -0.000 0.000 0.233 261 S C 1.555 176.172 174.600 0.027 0.000 1.006 261 S CA 0.764 58.983 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 0.673 nan 8.310 nan 0.000 0.507 262 G N 0.437 109.268 108.800 0.053 0.000 2.255 262 G HA2 0.041 4.001 3.960 -0.000 0.000 0.196 262 G HA3 0.041 4.001 3.960 -0.000 0.000 0.196 262 G C 0.240 175.171 174.900 0.051 0.000 0.998 262 G CA -0.126 44.997 45.100 0.038 0.000 0.656 262 G HN 1.197 nan 8.290 nan 0.000 0.490 263 A N 0.606 123.464 122.820 0.063 0.000 2.445 263 A HA 0.697 5.017 4.320 -0.000 0.000 0.242 263 A C 0.391 178.076 177.584 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 -0.104 0.000 1.013 263 A HN 0.896 nan 8.150 nan 0.000 0.493 264 L N 1.177 122.465 121.223 0.107 0.000 2.323 264 L HA 0.726 5.066 4.340 -0.000 0.000 0.265 264 L C 0.233 177.179 176.870 0.126 0.000 1.012 264 L CA -0.592 54.339 54.840 0.152 0.000 0.820 264 L CB 2.381 44.487 42.059 0.079 0.000 1.334 264 L HN 0.893 nan 8.230 nan 0.000 0.427 265 S N -0.835 114.962 115.700 0.161 0.000 2.546 265 S HA 0.685 5.155 4.470 -0.000 0.000 0.274 265 S C -1.248 173.387 174.600 0.058 0.000 1.121 265 S CA -0.856 57.392 58.200 0.079 0.000 0.887 265 S CB 1.803 65.072 63.200 0.114 0.000 1.094 265 S HN 0.804 nan 8.310 nan 0.000 0.474 266 H N -0.844 118.131 119.070 -0.157 0.000 2.782 266 H HA 0.854 5.410 4.556 -0.000 0.000 0.347 266 H C -0.219 174.857 175.328 -0.420 0.000 1.038 266 H CA -0.824 55.069 56.048 -0.258 0.000 1.255 266 H CB 1.358 31.015 29.762 -0.174 0.000 1.623 266 H HN 0.986 nan 8.280 nan 0.000 0.525 267 G N 0.993 109.313 108.800 -0.800 0.000 2.672 267 G HA2 0.759 4.719 3.960 -0.000 0.000 0.292 267 G HA3 0.759 4.719 3.960 -0.000 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 -0.242 122.038 122.820 -0.899 0.000 2.606 268 A HA 0.925 5.245 4.320 -0.000 0.000 0.293 268 A C -0.302 177.285 177.584 0.006 0.000 1.082 268 A CA 0.005 51.786 52.037 -0.427 0.000 0.685 268 A CB 1.608 20.507 19.000 -0.168 0.000 1.284 268 A HN 2.077 nan 8.150 nan 0.000 0.408 269 S N -0.088 115.749 115.700 0.229 0.000 2.548 269 S HA 0.884 5.354 4.470 -0.000 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 1.957 nan 8.310 nan 0.000 0.480 270 S N 0.678 116.374 115.700 -0.008 0.000 2.536 270 S HA 0.592 5.062 4.470 -0.000 0.000 0.271 270 S C -1.333 173.301 174.600 0.057 0.000 1.134 270 S CA -0.504 57.687 58.200 -0.015 0.000 0.897 270 S CB 1.035 64.256 63.200 0.034 0.000 1.094 270 S HN 0.705 nan 8.310 nan 0.000 0.473 271 Y N 2.325 122.643 120.300 0.030 0.000 2.449 271 Y HA 0.262 4.812 4.550 0.000 0.000 0.254 271 Y C 2.107 178.115 175.900 0.179 0.000 1.140 271 Y CA 0.368 58.543 58.100 0.126 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 -1.919 113.942 115.700 0.269 0.000 2.578 272 S HA 0.209 4.679 4.470 -0.000 0.000 0.231 272 S C 0.519 175.204 174.600 0.142 0.000 0.994 272 S CA -0.056 58.282 58.200 0.229 0.000 0.956 272 S CB -0.320 63.016 63.200 0.227 0.000 0.870 272 S HN 0.168 nan 8.310 nan 0.000 0.494 273 T N -0.047 114.577 114.554 0.115 0.000 2.916 273 T HA 0.631 4.981 4.350 -0.000 0.000 0.292 273 T C 0.027 174.768 174.700 0.068 0.000 1.055 273 T CA -0.620 61.526 62.100 0.077 0.000 1.009 273 T CB 1.228 70.129 68.868 0.056 0.000 1.118 273 T HN 0.187 nan 8.240 nan 0.000 0.497 274 T N 0.653 115.235 114.554 0.047 0.000 2.680 274 T HA 0.232 4.582 4.350 -0.000 0.000 0.314 274 T C 0.416 175.128 174.700 0.020 0.000 1.045 274 T CA -0.714 61.406 62.100 0.033 0.000 1.025 274 T CB -0.567 68.314 68.868 0.021 0.000 1.000 274 T HN 0.789 nan 8.240 nan 0.000 0.535 275 T N 2.598 117.156 114.554 0.005 0.000 2.609 275 T HA 0.180 4.530 4.350 -0.000 0.000 0.257 275 T C 0.050 174.731 174.700 -0.031 0.000 1.032 275 T CA 0.241 62.329 62.100 -0.020 0.000 1.244 275 T CB -0.891 67.958 68.868 -0.032 0.000 1.003 275 T HN 0.692 nan 8.240 nan 0.000 0.507 276 T N 2.686 117.217 114.554 -0.038 0.000 2.921 276 T HA 0.529 4.879 4.350 -0.000 0.000 0.297 276 T C -0.242 174.411 174.700 -0.079 0.000 1.013 276 T CA -0.752 61.320 62.100 -0.046 0.000 0.990 276 T CB 1.777 70.634 68.868 -0.017 0.000 1.023 276 T HN 0.406 nan 8.240 nan 0.000 0.447 277 S N 2.848 118.471 115.700 -0.129 0.000 2.413 277 S HA 0.443 4.913 4.470 -0.000 0.000 0.170 277 S C -0.836 173.594 174.600 -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 3.281 123.665 120.500 -0.193 0.000 2.502 278 R HA 0.646 4.986 4.340 -0.000 0.000 0.300 278 R C -1.847 174.502 176.300 0.082 0.000 0.984 278 R CA -0.407 55.621 56.100 -0.119 0.000 0.882 278 R CB 0.658 30.930 30.300 -0.046 0.000 1.180 278 R HN 0.344 nan 8.270 nan 0.000 0.444 279 F N 1.103 121.024 119.950 -0.049 0.000 2.532 279 F HA 0.537 5.064 4.527 0.000 0.000 0.321 279 F C 0.088 175.848 175.800 -0.067 0.000 1.089 279 F CA -1.118 56.842 58.000 -0.066 0.000 0.926 279 F CB 2.339 41.310 39.000 -0.049 0.000 1.168 279 F HN 0.398 nan 8.300 nan 0.000 0.459 280 S N 2.011 117.776 115.700 0.107 0.000 2.614 280 S HA 0.792 5.262 4.470 -0.000 0.000 0.288 280 S C -1.834 172.746 174.600 -0.033 0.000 1.137 280 S CA -0.436 57.779 58.200 0.024 0.000 0.992 280 S CB 1.209 64.406 63.200 -0.006 0.000 1.026 280 S HN 0.324 nan 8.310 nan 0.000 0.486 281 V N 5.437 125.335 119.914 -0.027 0.000 2.444 281 V HA 0.502 4.622 4.120 -0.000 0.000 0.294 281 V C -0.486 175.581 176.094 -0.045 0.000 1.022 281 V CA -0.655 61.608 62.300 -0.062 0.000 0.850 281 V CB 1.585 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 -0.000 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 2.438 31.163 28.738 -0.022 0.000 1.264 282 Q HN 0.920 nan 8.270 nan 0.000 0.446 283 G N 0.805 109.586 108.800 -0.032 0.000 3.013 283 G HA2 0.272 4.232 3.960 -0.000 0.000 0.278 283 G HA3 0.272 4.232 3.960 -0.000 0.000 0.278 283 G C -0.182 174.705 174.900 -0.022 0.000 1.353 283 G CA -0.650 44.431 45.100 -0.033 0.000 1.043 283 G HN 0.704 nan 8.290 nan 0.000 0.523 284 D N -1.826 118.562 120.400 -0.021 0.000 2.348 284 D HA 0.111 4.751 4.640 -0.000 0.000 0.211 284 D C 1.788 178.081 176.300 -0.011 0.000 0.998 284 D CA 1.286 55.278 54.000 -0.014 0.000 0.873 284 D CB 0.041 40.832 40.800 -0.014 0.000 0.925 284 D HN 0.517 nan 8.370 nan 0.000 0.524 285 K N 0.341 120.734 120.400 -0.012 0.000 2.244 285 K HA 0.702 5.022 4.320 -0.000 0.000 0.200 285 K C 1.187 177.785 176.600 -0.005 0.000 1.052 285 K CA 0.952 57.234 56.287 -0.009 0.000 0.980 285 K CB 0.231 32.724 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 -0.000 0.000 0.290 286 A C -1.636 175.946 177.584 -0.005 0.000 1.136 286 A CA -0.214 51.822 52.037 -0.001 0.000 0.681 286 A CB 1.392 20.392 19.000 -0.001 0.000 1.282 286 A HN 0.365 nan 8.150 nan 0.000 0.421 287 V N 0.633 120.548 119.914 0.001 0.000 2.588 287 V HA 0.594 4.714 4.120 -0.000 0.000 0.304 287 V C -0.987 175.109 176.094 0.004 0.000 1.042 287 V CA -0.458 61.841 62.300 -0.001 0.000 0.877 287 V CB 1.432 33.256 31.823 0.002 0.000 0.996 287 V HN 0.922 nan 8.190 nan 0.000 0.425 288 L N 5.759 126.983 121.223 0.003 0.000 2.307 288 L HA 0.775 5.115 4.340 -0.000 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 5.930 127.168 121.223 0.025 0.000 2.333 289 L HA 0.647 4.987 4.340 -0.000 0.000 0.280 289 L C -1.119 175.767 176.870 0.027 0.000 1.004 289 L CA -0.262 54.594 54.840 0.026 0.000 0.820 289 L CB 1.583 43.650 42.059 0.013 0.000 1.247 289 L HN 0.719 nan 8.230 nan 0.000 0.416 290 M N 4.926 124.546 119.600 0.034 0.000 2.043 290 M HA 0.401 4.881 4.480 -0.000 0.000 0.322 290 M C -1.357 174.894 176.300 -0.082 0.000 0.962 290 M CA -0.321 54.974 55.300 -0.007 0.000 0.927 290 M CB 1.286 33.906 32.600 0.033 0.000 1.466 290 M HN 0.511 nan 8.290 nan 0.000 0.412 291 D N 5.040 125.395 120.400 -0.075 0.000 2.354 291 D HA 0.381 5.021 4.640 -0.000 0.000 0.230 291 D C -2.826 173.435 176.300 -0.065 0.000 1.361 291 D CA -1.015 52.932 54.000 -0.088 0.000 0.992 291 D CB 2.143 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 0.388 nan 4.420 nan 0.000 0.279 292 P C -0.082 177.113 177.300 -0.176 0.000 1.239 292 P CA -0.441 62.579 63.100 -0.133 0.000 0.789 292 P CB 1.740 33.376 31.700 -0.106 0.000 0.933 293 A N 2.570 125.199 122.820 -0.319 0.000 1.887 293 A HA 0.050 4.370 4.320 -0.000 0.000 0.212 293 A C 1.217 178.598 177.584 -0.337 0.000 1.198 293 A CA 1.616 53.390 52.037 -0.439 0.000 0.628 293 A CB -0.904 17.439 19.000 -1.095 0.000 0.847 293 A HN 0.551 nan 8.150 nan 0.000 0.449 294 T N -2.420 111.905 114.554 -0.381 0.000 3.448 294 T HA 0.523 4.873 4.350 -0.000 0.000 0.271 294 T C 0.525 175.053 174.700 -0.287 0.000 1.002 294 T CA 0.228 62.170 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 0.042 108.713 108.800 -0.215 0.000 2.616 295 G HA2 0.416 4.376 3.960 -0.000 0.000 0.268 295 G HA3 0.416 4.376 3.960 -0.000 0.000 0.268 295 G C 0.065 174.908 174.900 -0.096 0.000 1.213 295 G CA -0.548 44.422 45.100 -0.217 0.000 0.926 295 G HN 0.249 nan 8.290 nan 0.000 0.523 296 Y N -0.847 119.315 120.300 -0.230 0.000 2.314 296 Y HA 0.179 4.729 4.550 -0.000 0.000 0.294 296 Y C 0.482 176.091 175.900 -0.485 0.000 1.119 296 Y CA 0.008 57.889 58.100 -0.366 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 -1.900 118.575 120.300 0.293 0.000 2.669 297 Y HA 0.382 4.932 4.550 -0.000 0.000 0.335 297 Y C 0.437 176.386 175.900 0.081 0.000 1.116 297 Y CA -2.396 55.807 58.100 0.171 0.000 1.081 297 Y CB 0.372 38.926 38.460 0.157 0.000 1.297 297 Y HN -0.253 nan 8.280 nan 0.000 0.484 298 Q N -0.137 119.801 119.800 0.229 0.000 2.453 298 Q HA -0.237 4.103 4.340 -0.000 0.000 0.294 298 Q C -1.048 174.983 176.000 0.052 0.000 1.295 298 Q CA 0.423 56.295 55.803 0.114 0.000 0.853 298 Q CB -1.547 27.254 28.738 0.105 0.000 1.193 298 Q HN 0.682 nan 8.270 nan 0.000 0.461 299 N N 0.736 119.458 118.700 0.037 0.000 2.518 299 N HA 0.486 5.226 4.740 -0.000 0.000 0.266 299 N C -0.192 175.318 175.510 0.001 0.000 1.196 299 N CA -0.153 52.895 53.050 -0.003 0.000 0.947 299 N CB 0.796 39.278 38.487 -0.009 0.000 1.098 299 N HN 0.306 nan 8.380 nan 0.000 0.450 300 L N 2.607 123.821 121.223 -0.014 0.000 2.431 300 L HA 0.625 4.965 4.340 -0.000 0.000 0.266 300 L C -1.001 175.865 176.870 -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 -0.000 0.000 0.300 301 I C -0.924 175.202 176.117 0.014 0.000 1.017 301 I CA -0.403 60.906 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 4.343 120.053 115.700 0.016 0.000 2.575 302 S HA 0.638 5.108 4.470 -0.000 0.000 0.278 302 S C -1.109 173.503 174.600 0.019 0.000 1.139 302 S CA -0.471 57.739 58.200 0.017 0.000 0.954 302 S CB 1.774 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 5.729 125.656 119.914 0.021 0.000 2.350 303 V HA 0.482 4.602 4.120 -0.000 0.000 0.276 303 V C -0.277 175.836 176.094 0.030 0.000 1.028 303 V CA -0.477 61.835 62.300 0.020 0.000 0.860 303 V CB 1.154 32.985 31.823 0.012 0.000 0.990 303 V HN 0.876 nan 8.190 nan 0.000 0.453 304 Q N 3.104 122.922 119.800 0.029 0.000 2.342 304 Q HA 0.799 5.139 4.340 -0.000 0.000 0.267 304 Q C -0.339 175.688 176.000 0.045 0.000 1.038 304 Q CA -0.730 55.098 55.803 0.042 0.000 0.832 304 Q CB 2.682 31.436 28.738 0.028 0.000 1.323 304 Q HN 0.882 nan 8.270 nan 0.000 0.448 305 T N -2.166 112.433 114.554 0.074 0.000 2.816 305 T HA 0.514 4.864 4.350 -0.000 0.000 0.299 305 T C -2.857 171.895 174.700 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 1.333 64.442 63.100 0.015 0.000 0.780 306 P CB 0.026 31.736 31.700 0.016 0.000 0.808 307 G N 1.983 110.696 108.800 -0.146 0.000 2.176 307 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.232 307 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.232 307 G C 0.058 174.584 174.900 -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 -0.372 118.698 119.070 -0.001 0.000 2.768 308 H HA 0.742 5.298 4.556 -0.000 0.000 0.371 308 H C -0.255 175.073 175.328 -0.000 0.000 1.151 308 H CA -0.015 56.033 56.048 -0.000 0.000 1.165 308 H CB 2.059 31.822 29.762 0.000 0.000 1.722 308 H HN 0.874 nan 8.280 nan 0.000 0.543 309 A N 2.870 125.766 122.820 0.127 0.000 2.499 309 A HA 0.308 4.628 4.320 -0.000 0.000 0.280 309 A C -0.986 176.637 177.584 0.064 0.000 1.135 309 A CA -0.881 51.199 52.037 0.071 0.000 0.744 309 A CB 0.399 19.421 19.000 0.038 0.000 1.213 309 A HN 0.578 nan 8.150 nan 0.000 0.434 310 N N 2.642 121.373 118.700 0.052 0.000 2.457 310 N HA 0.370 5.110 4.740 -0.000 0.000 0.250 310 N C -0.551 174.974 175.510 0.024 0.000 0.982 310 N CA -0.118 52.952 53.050 0.034 0.000 0.941 310 N CB 1.397 39.896 38.487 0.020 0.000 1.120 310 N HN 0.771 nan 8.380 nan 0.000 0.505 311 Q N 0.390 120.204 119.800 0.022 0.000 2.257 311 Q HA 0.736 5.076 4.340 -0.000 0.000 0.262 311 Q C -0.715 175.294 176.000 0.015 0.000 0.997 311 Q CA -0.866 54.947 55.803 0.017 0.000 0.873 311 Q CB 1.831 30.578 28.738 0.015 0.000 1.312 311 Q HN 0.276 nan 8.270 nan 0.000 0.450 312 S N 2.415 118.123 115.700 0.014 0.000 2.549 312 S HA 0.846 5.316 4.470 -0.000 0.000 0.280 312 S C -0.601 174.007 174.600 0.013 0.000 1.109 312 S CA -0.808 57.401 58.200 0.014 0.000 0.905 312 S CB 1.616 64.825 63.200 0.015 0.000 1.081 312 S HN 0.717 nan 8.310 nan 0.000 0.477 313 M N -0.121 119.487 119.600 0.013 0.000 3.196 313 M HA 0.499 4.979 4.480 -0.000 0.000 0.279 313 M C -1.967 174.342 176.300 0.015 0.000 1.173 313 M CA -0.867 54.441 55.300 0.014 0.000 0.820 313 M CB 0.650 33.256 32.600 0.010 0.000 1.621 313 M HN 0.422 nan 8.290 nan 0.000 0.521 314 M N 1.984 121.595 119.600 0.018 0.000 2.243 314 M HA 0.437 4.917 4.480 -0.000 0.000 0.341 314 M C -2.176 174.125 176.300 0.002 0.000 1.130 314 M CA -1.325 53.986 55.300 0.018 0.000 1.162 314 M CB -0.971 31.647 32.600 0.029 0.000 1.497 314 M HN 0.418 nan 8.290 nan 0.000 0.456 315 P HA 0.120 nan 4.420 nan 0.000 0.274 315 P C 0.442 177.705 177.300 -0.061 0.000 1.237 315 P CA -0.320 62.777 63.100 -0.005 0.000 0.793 315 P CB 0.361 32.081 31.700 0.033 0.000 0.977 316 Q N 0.374 120.090 119.800 -0.140 0.000 2.331 316 Q HA -0.011 4.329 4.340 -0.000 0.000 0.203 316 Q C 0.400 176.029 176.000 -0.619 0.000 0.944 316 Q CA 1.773 57.342 55.803 -0.391 0.000 0.892 316 Q CB -0.291 28.141 28.738 -0.510 0.000 0.983 316 Q HN 0.435 nan 8.270 nan 0.000 0.482 317 F N 0.996 120.962 119.950 0.027 0.000 2.819 317 F HA 0.387 4.914 4.527 -0.000 0.000 0.325 317 F C 1.088 176.907 175.800 0.033 0.000 1.041 317 F CA -0.705 57.312 58.000 0.028 0.000 1.184 317 F CB 0.752 39.768 39.000 0.027 0.000 1.019 317 F HN -0.004 nan 8.300 nan 0.000 0.590 318 I N -1.391 119.287 120.570 0.180 0.000 2.910 318 I HA 0.597 4.767 4.170 -0.000 0.000 0.310 318 I C -0.832 175.334 176.117 0.081 0.000 1.043 318 I CA -1.105 60.271 61.300 0.127 0.000 1.053 318 I CB 2.541 40.609 38.000 0.114 0.000 1.242 318 I HN 0.035 nan 8.210 nan 0.000 0.452 319 M N 5.197 124.840 119.600 0.072 0.000 1.960 319 M HA 0.409 4.889 4.480 -0.000 0.000 0.271 319 M C -2.369 173.961 176.300 0.051 0.000 0.862 319 M CA -1.506 53.828 55.300 0.058 0.000 0.854 319 M CB 1.491 34.127 32.600 0.060 0.000 1.575 319 M HN 0.360 nan 8.290 nan 0.000 0.375 320 P HA 0.120 nan 4.420 nan 0.000 0.226 320 P C -0.286 177.035 177.300 0.034 0.000 1.153 320 P CA 0.563 63.685 63.100 0.037 0.000 0.777 320 P CB 0.273 31.993 31.700 0.034 0.000 0.794 321 A N -1.263 121.580 122.820 0.038 0.000 2.566 321 A HA 0.578 4.898 4.320 -0.000 0.000 0.292 321 A C -0.684 176.926 177.584 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 0.258 118.985 118.700 0.045 0.000 2.408 322 N HA 0.275 5.015 4.740 -0.000 0.000 0.260 322 N C 0.038 175.579 175.510 0.052 0.000 1.242 322 N CA -0.175 52.903 53.050 0.048 0.000 0.959 322 N CB 0.474 38.985 38.487 0.039 0.000 1.201 322 N HN 0.854 nan 8.380 nan 0.000 0.511 323 N N -0.780 117.960 118.700 0.067 0.000 2.444 323 N HA -0.016 4.724 4.740 -0.000 0.000 0.255 323 N C 0.996 176.513 175.510 0.012 0.000 1.255 323 N CA -0.232 52.860 53.050 0.070 0.000 0.933 323 N CB 0.440 39.026 38.487 0.165 0.000 1.143 323 N HN 0.599 nan 8.380 nan 0.000 0.453 324 Q N -0.109 119.626 119.800 -0.108 0.000 2.181 324 Q HA -0.210 4.130 4.340 -0.000 0.000 0.205 324 Q C 0.748 176.596 176.000 -0.254 0.000 0.980 324 Q CA 1.394 57.071 55.803 -0.211 0.000 0.862 324 Q CB -0.463 28.067 28.738 -0.347 0.000 0.905 324 Q HN 0.697 nan 8.270 nan 0.000 0.429 325 F N 1.736 121.690 119.950 0.007 0.000 2.098 325 F HA -0.039 4.488 4.527 -0.000 0.000 0.294 325 F C 2.692 178.403 175.800 -0.147 0.000 1.107 325 F CA 1.230 59.188 58.000 -0.070 0.000 1.234 325 F CB -0.681 38.251 39.000 -0.114 0.000 1.002 325 F HN -0.003 nan 8.300 nan 0.000 0.472 326 S N 0.130 115.865 115.700 0.059 0.000 2.382 326 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 326 S C 2.294 176.846 174.600 -0.080 0.000 1.027 326 S CA 1.029 59.196 58.200 -0.054 0.000 0.991 326 S CB -0.717 62.484 63.200 0.002 0.000 0.823 326 S HN 0.354 nan 8.310 nan 0.000 0.469 327 A N 1.062 123.856 122.820 -0.045 0.000 1.969 327 A HA -0.121 4.199 4.320 -0.000 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 -0.384 119.238 119.800 -0.296 0.000 2.083 328 Q HA -0.067 4.273 4.340 -0.000 0.000 0.198 328 Q C 1.971 177.749 176.000 -0.371 0.000 0.969 328 Q CA 1.161 56.621 55.803 -0.570 0.000 0.838 328 Q CB -0.174 28.392 28.738 -0.286 0.000 0.900 328 Q HN 0.668 nan 8.270 nan 0.000 0.436 329 L N 0.712 121.766 121.223 -0.283 0.000 2.046 329 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 329 L C 1.897 178.721 176.870 -0.078 0.000 1.077 329 L CA 1.152 55.824 54.840 -0.280 0.000 0.747 329 L CB -0.281 41.465 42.059 -0.522 0.000 0.896 329 L HN 0.215 nan 8.230 nan 0.000 0.432 330 D N -1.647 118.699 120.400 -0.090 0.000 2.277 330 D HA -0.161 4.479 4.640 -0.000 0.000 0.208 330 D C 1.911 178.163 176.300 -0.080 0.000 0.962 330 D CA 0.750 54.738 54.000 -0.020 0.000 0.865 330 D CB 0.045 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 0.220 119.152 119.070 -0.229 0.000 2.353 331 H HA -0.069 4.487 4.556 -0.000 0.000 0.300 331 H C 1.895 177.077 175.328 -0.244 0.000 1.090 331 H CA 1.113 57.014 56.048 -0.245 0.000 1.327 331 H CB -0.172 29.326 29.762 -0.439 0.000 1.383 331 H HN 0.052 nan 8.280 nan 0.000 0.508 332 L N 0.176 121.227 121.223 -0.287 0.000 2.093 332 L HA 0.062 4.402 4.340 -0.000 0.000 0.208 332 L C 2.355 178.790 176.870 -0.725 0.000 1.085 332 L CA 1.818 56.441 54.840 -0.361 0.000 0.755 332 L CB -1.198 40.772 42.059 -0.148 0.000 0.904 332 L HN 0.354 nan 8.230 nan 0.000 0.435 333 A N -0.886 121.370 122.820 -0.941 0.000 1.877 333 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 333 A C 2.228 179.365 177.584 -0.745 0.000 1.186 333 A CA 1.782 52.958 52.037 -1.434 0.000 0.620 333 A CB -0.887 17.649 19.000 -0.773 0.000 0.822 333 A HN 0.436 nan 8.150 nan 0.000 0.443 334 E N -0.849 119.060 120.200 -0.485 0.000 2.150 334 E HA 0.017 4.367 4.350 -0.000 0.000 0.193 334 E C 2.338 178.731 176.600 -0.344 0.000 0.985 334 E CA 0.921 57.102 56.400 -0.365 0.000 0.814 334 E CB -0.536 29.015 29.700 -0.248 0.000 0.752 334 E HN 0.775 nan 8.360 nan 0.000 0.466 335 A N 0.047 122.617 122.820 -0.418 0.000 1.970 335 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 335 A C 2.458 179.888 177.584 -0.257 0.000 1.170 335 A CA 1.073 52.913 52.037 -0.329 0.000 0.645 335 A CB -0.308 18.475 19.000 -0.362 0.000 0.816 335 A HN 0.332 nan 8.150 nan 0.000 0.447 336 V N -0.057 119.657 119.914 -0.333 0.000 2.346 336 V HA -0.180 3.940 4.120 -0.000 0.000 0.244 336 V C 2.378 178.391 176.094 -0.135 0.000 1.037 336 V CA 1.863 64.011 62.300 -0.254 0.000 1.029 336 V CB -0.465 31.155 31.823 -0.338 0.000 0.663 336 V HN 0.561 nan 8.190 nan 0.000 0.454 337 I N 0.541 121.010 120.570 -0.169 0.000 2.252 337 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 337 I C 1.693 177.747 176.117 -0.105 0.000 1.102 337 I CA 1.858 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 0.567 119.187 118.700 -0.134 0.000 2.336 338 N HA 0.072 4.812 4.740 -0.000 0.000 0.189 338 N C 0.632 176.096 175.510 -0.076 0.000 1.113 338 N CA 0.654 53.645 53.050 -0.099 0.000 0.858 338 N CB -0.044 38.380 38.487 -0.105 0.000 0.970 338 N HN 0.440 nan 8.380 nan 0.000 0.471 339 N N 0.770 119.424 118.700 -0.077 0.000 2.747 339 N HA -0.251 4.489 4.740 -0.000 0.000 0.249 339 N C -0.326 175.154 175.510 -0.050 0.000 1.107 339 N CA 1.564 54.583 53.050 -0.051 0.000 0.707 339 N CB -2.321 36.150 38.487 -0.027 0.000 1.054 339 N HN 0.463 nan 8.380 nan 0.000 0.555 340 K N -0.389 119.967 120.400 -0.075 0.000 2.139 340 K HA 0.792 5.112 4.320 -0.000 0.000 0.243 340 K C -2.736 173.828 176.600 -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 0.092 nan 4.420 nan 0.000 0.278 341 P C -0.484 176.827 177.300 0.019 0.000 1.258 341 P CA -0.571 62.528 63.100 -0.002 0.000 0.811 341 P CB 0.877 32.586 31.700 0.015 0.000 1.063 342 V N 2.856 122.810 119.914 0.067 0.000 2.607 342 V HA 0.144 4.264 4.120 -0.000 0.000 0.289 342 V C 2.173 178.436 176.094 0.280 0.000 1.053 342 V CA -0.159 62.251 62.300 0.182 0.000 0.996 342 V CB 0.807 32.723 31.823 0.155 0.000 0.995 342 V HN 0.588 nan 8.190 nan 0.000 0.476 343 R N 2.183 122.978 120.500 0.493 0.000 2.148 343 R HA 0.044 4.384 4.340 -0.000 0.000 0.223 343 R C 0.410 176.838 176.300 0.215 0.000 1.088 343 R CA 0.892 57.145 56.100 0.254 0.000 0.985 343 R CB 0.257 30.627 30.300 0.117 0.000 0.880 343 R HN 0.672 nan 8.270 nan 0.000 0.451 344 S N 2.367 118.284 115.700 0.361 0.000 2.080 344 S HA 0.319 4.789 4.470 -0.000 0.000 0.162 344 S C -2.464 172.338 174.600 0.337 0.000 1.618 344 S CA -1.190 57.255 58.200 0.408 0.000 1.200 344 S CB 1.798 65.353 63.200 0.592 0.000 1.135 344 S HN 0.248 nan 8.310 nan 0.000 0.455 345 P HA 0.268 nan 4.420 nan 0.000 0.282 345 P C 1.147 178.584 177.300 0.228 0.000 1.287 345 P CA -0.347 62.883 63.100 0.216 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 3.732 3.960 -0.000 0.000 0.220 346 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.220 346 G C 1.192 176.191 174.900 0.165 0.000 1.121 346 G CA 0.648 45.855 45.100 0.178 0.000 0.766 346 G HN 0.478 nan 8.290 nan 0.000 0.553 347 E N -0.044 120.262 120.200 0.176 0.000 2.152 347 E HA 0.011 4.361 4.350 -0.000 0.000 0.192 347 E C 2.227 178.969 176.600 0.237 0.000 0.983 347 E CA 1.032 57.558 56.400 0.210 0.000 0.818 347 E CB -0.013 29.831 29.700 0.239 0.000 0.758 347 E HN 0.523 nan 8.360 nan 0.000 0.467 348 E N 0.094 120.442 120.200 0.247 0.000 2.112 348 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 348 E C 2.005 178.701 176.600 0.160 0.000 0.979 348 E CA 1.442 57.957 56.400 0.191 0.000 0.814 348 E CB -0.516 29.317 29.700 0.222 0.000 0.762 348 E HN 0.193 nan 8.360 nan 0.000 0.460 349 G N 0.478 109.444 108.800 0.278 0.000 2.403 349 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 349 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 349 G C 1.637 176.627 174.900 0.150 0.000 1.154 349 G CA 0.744 46.032 45.100 0.313 0.000 0.784 349 G HN 0.328 nan 8.290 nan 0.000 0.538 350 M N -0.097 119.557 119.600 0.090 0.000 2.229 350 M HA -0.042 4.438 4.480 -0.000 0.000 0.264 350 M C 2.589 178.859 176.300 -0.050 0.000 1.063 350 M CA 1.697 57.010 55.300 0.022 0.000 1.114 350 M CB 0.035 32.648 32.600 0.022 0.000 1.387 350 M HN 0.325 nan 8.290 nan 0.000 0.420 351 Q N 0.719 120.444 119.800 -0.124 0.000 2.119 351 Q HA -0.193 4.147 4.340 -0.000 0.000 0.201 351 Q C 1.284 177.237 176.000 -0.079 0.000 0.972 351 Q CA 2.118 57.783 55.803 -0.229 0.000 0.847 351 Q CB -0.223 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 -1.032 119.344 120.400 -0.040 0.000 2.144 352 D HA -0.090 4.550 4.640 -0.000 0.000 0.200 352 D C 1.801 178.086 176.300 -0.025 0.000 0.978 352 D CA 1.138 55.132 54.000 -0.010 0.000 0.833 352 D CB 0.032 40.877 40.800 0.076 0.000 0.961 352 D HN 0.171 nan 8.370 nan 0.000 0.470 353 V N 0.612 120.524 119.914 -0.004 0.000 2.427 353 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 353 V C 2.509 178.583 176.094 -0.033 0.000 1.051 353 V CA 1.285 63.576 62.300 -0.015 0.000 1.048 353 V CB -0.304 31.524 31.823 0.009 0.000 0.666 353 V HN 0.118 nan 8.190 nan 0.000 0.456 354 R N -0.541 119.932 120.500 -0.046 0.000 2.090 354 R HA -0.017 4.323 4.340 -0.000 0.000 0.228 354 R C 2.254 178.614 176.300 0.101 0.000 1.110 354 R CA 1.151 57.201 56.100 -0.083 0.000 0.973 354 R CB -0.148 29.990 30.300 -0.270 0.000 0.869 354 R HN 0.428 nan 8.270 nan 0.000 0.440 355 L N 0.104 121.417 121.223 0.150 0.000 2.156 355 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 355 L C 2.235 179.056 176.870 -0.082 0.000 1.095 355 L CA 0.877 55.789 54.840 0.120 0.000 0.770 355 L CB -0.145 41.925 42.059 0.018 0.000 0.914 355 L HN 0.214 nan 8.230 nan 0.000 0.439 356 I N -0.768 119.699 120.570 -0.171 0.000 2.315 356 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 356 I C 2.567 178.474 176.117 -0.351 0.000 1.117 356 I CA 0.867 61.941 61.300 -0.376 0.000 1.404 356 I CB -0.089 37.708 38.000 -0.338 0.000 1.071 356 I HN 0.317 nan 8.210 nan 0.000 0.419 357 Q N 0.304 120.057 119.800 -0.079 0.000 2.119 357 Q HA -0.079 4.261 4.340 -0.000 0.000 0.201 357 Q C 2.380 178.425 176.000 0.075 0.000 0.972 357 Q CA 1.678 57.522 55.803 0.069 0.000 0.847 357 Q CB -0.443 28.326 28.738 0.052 0.000 0.903 357 Q HN 0.544 nan 8.270 nan 0.000 0.433 358 A N 0.334 123.190 122.820 0.059 0.000 1.930 358 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 358 A C 2.147 179.749 177.584 0.030 0.000 1.175 358 A CA 0.826 52.920 52.037 0.095 0.000 0.627 358 A CB -0.501 18.614 19.000 0.191 0.000 0.815 358 A HN 0.307 nan 8.150 nan 0.000 0.443 359 I N -1.831 118.695 120.570 -0.073 0.000 2.315 359 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 359 I C 2.211 178.316 176.117 -0.020 0.000 1.117 359 I CA 1.045 62.275 61.300 -0.116 0.000 1.404 359 I CB -0.257 37.536 38.000 -0.345 0.000 1.071 359 I HN 0.332 nan 8.210 nan 0.000 0.419 360 Y N 0.764 121.043 120.300 -0.035 0.000 2.293 360 Y HA -0.196 4.354 4.550 -0.000 0.000 0.291 360 Y C 2.566 178.461 175.900 -0.008 0.000 1.137 360 Y CA 0.960 59.042 58.100 -0.029 0.000 1.202 360 Y CB -0.583 37.855 38.460 -0.037 0.000 0.990 360 Y HN 0.244 nan 8.280 nan 0.000 0.537 361 E N -0.330 119.969 120.200 0.165 0.000 2.072 361 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 361 E C 2.297 178.948 176.600 0.085 0.000 0.982 361 E CA 0.863 57.325 56.400 0.103 0.000 0.803 361 E CB -0.037 29.715 29.700 0.087 0.000 0.755 361 E HN 0.349 nan 8.360 nan 0.000 0.453 362 A N 0.929 123.799 122.820 0.084 0.000 1.969 362 A HA -0.020 4.300 4.320 -0.000 0.000 0.218 362 A C 2.250 179.890 177.584 0.094 0.000 1.169 362 A CA 1.503 53.586 52.037 0.077 0.000 0.635 362 A CB -0.385 18.656 19.000 0.067 0.000 0.810 362 A HN 0.363 nan 8.150 nan 0.000 0.445 363 A N -0.103 122.781 122.820 0.106 0.000 1.970 363 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 363 A C 2.201 179.826 177.584 0.068 0.000 1.170 363 A CA 1.381 53.478 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 0.590 nan 8.150 nan 0.000 0.447 364 R N 0.049 120.587 120.500 0.064 0.000 2.062 364 R HA -0.105 4.235 4.340 -0.000 0.000 0.229 364 R C 2.181 178.508 176.300 0.046 0.000 1.128 364 R CA 2.240 58.363 56.100 0.038 0.000 0.960 364 R CB -0.630 29.688 30.300 0.029 0.000 0.855 364 R HN 0.525 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 -0.000 0.000 0.262 365 T C 1.494 176.231 174.700 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 1.003 109.849 108.800 0.076 0.000 2.141 366 G HA2 0.067 4.027 3.960 -0.000 0.000 0.242 366 G HA3 0.067 4.027 3.960 -0.000 0.000 0.242 366 G C 0.183 175.123 174.900 0.066 0.000 0.982 366 G CA 0.439 45.592 45.100 0.089 0.000 0.662 366 G HN 1.001 nan 8.290 nan 0.000 0.527 367 R N -0.151 120.383 120.500 0.056 0.000 2.873 367 R HA 0.967 5.307 4.340 -0.000 0.000 0.264 367 R C -2.897 173.427 176.300 0.040 0.000 1.026 367 R CA -1.146 54.979 56.100 0.042 0.000 1.002 367 R CB 0.530 30.851 30.300 0.035 0.000 1.174 367 R HN 0.225 nan 8.270 nan 0.000 0.488 368 P HA 0.482 nan 4.420 nan 0.000 0.282 368 P C -0.968 176.341 177.300 0.014 0.000 1.249 368 P CA -0.462 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 2.931 122.848 119.914 0.006 0.000 2.487 369 V HA 0.282 4.402 4.120 -0.000 0.000 0.298 369 V C 0.489 176.565 176.094 -0.029 0.000 1.028 369 V CA -0.824 61.483 62.300 0.012 0.000 0.860 369 V CB 1.566 33.412 31.823 0.039 0.000 0.991 369 V HN 0.592 nan 8.190 nan 0.000 0.427 370 N N 2.657 121.345 118.700 -0.020 0.000 2.497 370 N HA 0.123 4.863 4.740 -0.000 0.000 0.271 370 N C 0.527 175.961 175.510 -0.126 0.000 1.142 370 N CA 0.414 53.422 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 0.870 nan 8.380 nan 0.000 0.462 371 T N -0.870 113.462 114.554 -0.369 0.000 3.200 371 T HA 0.057 4.407 4.350 -0.000 0.000 0.284 371 T C 0.034 174.075 174.700 -1.097 0.000 1.009 371 T CA -0.529 60.993 62.100 -0.962 0.000 0.907 371 T CB -0.026 68.201 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 4.805 4.640 -0.000 0.000 0.227 372 D C 0.127 176.377 176.300 -0.083 0.000 1.150 372 D CA -0.743 53.081 54.000 -0.292 0.000 1.046 372 D CB -0.351 40.364 40.800 -0.141 0.000 1.098 372 D HN 0.734 nan 8.370 nan 0.000 0.502 373 W N 1.626 122.944 121.300 0.029 0.000 2.991 373 W HA 0.447 5.107 4.660 -0.000 0.000 0.391 373 W C 1.002 177.558 176.519 0.062 0.000 1.054 373 W CA -0.714 56.655 57.345 0.040 0.000 1.856 373 W CB -0.788 28.692 29.460 0.033 0.000 1.132 373 W HN 0.268 nan 8.180 nan 0.000 0.601 374 G N 1.220 110.169 108.800 0.249 0.000 2.225 374 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.264 374 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.264 374 G C -0.397 174.659 174.900 0.260 0.000 1.060 374 G CA 0.091 45.314 45.100 0.204 0.000 0.833 374 G HN 0.605 nan 8.290 nan 0.000 0.498 375 Y N 0.214 120.657 120.300 0.239 0.000 2.335 375 Y HA 0.524 5.074 4.550 -0.000 0.000 0.331 375 Y C 0.081 176.057 175.900 0.127 0.000 1.094 375 Y CA -0.645 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 7.861 127.420 119.914 -0.591 0.000 2.487 376 V HA 0.352 4.472 4.120 -0.000 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 1.421 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 4.122 124.223 120.500 -0.665 0.000 2.291 377 R HA 0.476 4.816 4.340 -0.000 0.000 0.333 377 R C 0.182 176.250 176.300 -0.386 0.000 1.082 377 R CA 0.334 56.078 56.100 -0.593 0.000 0.948 377 R CB 0.370 30.169 30.300 -0.835 0.000 1.009 377 R HN 0.851 nan 8.270 nan 0.000 0.460 378 Q N 2.937 122.568 119.800 -0.281 0.000 2.293 378 Q HA 0.413 4.753 4.340 -0.000 0.000 0.263 378 Q C 1.220 177.140 176.000 -0.133 0.000 1.002 378 Q CA -0.040 55.664 55.803 -0.164 0.000 0.910 378 Q CB 0.633 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 0.234 4.194 3.960 -0.000 0.000 0.248 379 G HA3 0.234 4.194 3.960 -0.000 0.000 0.248 379 G C 1.186 176.022 174.900 -0.108 0.000 0.979 379 G CA 0.676 45.728 45.100 -0.080 0.000 0.650 379 G HN 2.697 nan 8.290 nan 0.000 0.529 380 G N -1.858 106.840 108.800 -0.170 0.000 2.796 380 G HA2 0.121 4.081 3.960 -0.000 0.000 0.571 380 G HA3 0.121 4.081 3.960 -0.000 0.000 0.571 380 G C -0.089 174.635 174.900 -0.293 0.000 1.370 380 G CA -0.015 44.988 45.100 -0.162 0.000 0.856 380 G HN 1.188 nan 8.290 nan 0.000 0.538 381 Y N 0.000 120.245 120.300 -0.091 0.000 2.660 381 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 381 Y CA 0.000 58.016 58.100 -0.140 0.000 1.940 381 Y CB 0.000 38.435 38.460 -0.041 0.000 1.050 381 Y HN 0.000 nan 8.280 nan 0.000 0.758