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 2pbo_1_A DATA FIRST_RESID 7 DATA SEQUENCE AWDYDNNVIR GVNLGGWFVL QPYMTPSLFE PFQNGNDQSG VPVDEYHWTQ DATA SEQUENCE TLGKEAALRI LQKHWSTWIT EQDFKQISNL GLNFVRIPIG YWAFQLLDND DATA SEQUENCE PYVQGQVQYL EKALGWARKN NIRVWIDLHG APGSQNGFDN SGLRDSYNFQ DATA SEQUENCE NGDNTQVTLN VLNTIFKKYG GNEYSDVVIG IELLNEPLGP VLNMDKLKQF DATA SEQUENCE FLDGYNSLRQ TGSVTPVIIH DAFQVFGYWN NFLTVAEGQW NVVVDHHHYQ DATA SEQUENCE VFSGGELSRN INDHISVAcN WGWDAKKESH WNVAGEWSAA LTDcAKWLNG DATA SEQUENCE VNRGARYEGA YDNAPYIGSc QPLLDISQWS DEHKTDTRRY IEAQLDAFEY DATA SEQUENCE TGGWVFWSWK TENAPEWSFQ TLTYNGLFPQ PVTDRQFPNQ cGFH 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.747 177.584 0.271 0.000 1.274 7 A CA 0.000 52.146 52.037 0.182 0.000 0.836 7 A CB 0.000 19.113 19.000 0.189 0.000 0.831 8 W N 0.589 121.860 121.300 -0.048 0.000 3.217 8 W HA 0.510 5.170 4.660 0.000 0.000 0.323 8 W C -2.375 174.023 176.519 -0.201 0.000 1.216 8 W CA -0.209 57.023 57.345 -0.188 0.000 1.194 8 W CB 1.590 30.838 29.460 -0.353 0.000 1.397 8 W HN 0.090 nan 8.180 nan 0.000 0.537 9 D N 3.461 123.378 120.400 -0.806 0.000 2.460 9 D HA 0.153 4.793 4.640 0.000 0.000 0.232 9 D C 0.215 176.108 176.300 -0.678 0.000 1.079 9 D CA -0.261 53.421 54.000 -0.531 0.000 0.864 9 D CB 0.485 41.037 40.800 -0.412 0.000 1.048 9 D HN 0.297 nan 8.370 nan 0.000 0.523 10 Y N 1.454 121.428 120.300 -0.543 0.000 2.497 10 Y HA -0.075 4.475 4.550 0.000 0.000 0.292 10 Y C 1.825 177.367 175.900 -0.596 0.000 1.137 10 Y CA 0.672 58.333 58.100 -0.733 0.000 1.285 10 Y CB 0.364 37.790 38.460 -1.723 0.000 0.991 10 Y HN 0.389 nan 8.280 nan 0.000 0.556 11 D N -0.772 119.528 120.400 -0.166 0.000 2.162 11 D HA -0.095 4.545 4.640 0.000 0.000 0.203 11 D C 1.330 177.616 176.300 -0.024 0.000 0.967 11 D CA 1.017 55.063 54.000 0.077 0.000 0.840 11 D CB -0.023 40.899 40.800 0.203 0.000 0.972 11 D HN 0.365 nan 8.370 nan 0.000 0.482 12 N N 0.214 118.832 118.700 -0.137 0.000 2.273 12 N HA 0.062 4.802 4.740 0.000 0.000 0.192 12 N C -0.071 175.301 175.510 -0.229 0.000 1.132 12 N CA -0.012 52.950 53.050 -0.147 0.000 0.887 12 N CB 0.792 39.195 38.487 -0.140 0.000 1.048 12 N HN 0.226 nan 8.380 nan 0.000 0.490 13 N N 0.011 118.468 118.700 -0.405 0.000 2.489 13 N HA 0.356 5.097 4.740 0.000 0.000 0.284 13 N C -1.076 174.337 175.510 -0.162 0.000 1.158 13 N CA -0.493 52.255 53.050 -0.504 0.000 0.965 13 N CB 2.708 40.361 38.487 -1.390 0.000 1.195 13 N HN -0.241 nan 8.380 nan 0.000 0.506 14 V N 2.487 122.401 119.914 -0.001 0.000 2.487 14 V HA 0.370 4.490 4.120 0.000 0.000 0.298 14 V C -0.772 175.407 176.094 0.142 0.000 1.028 14 V CA -0.790 61.565 62.300 0.092 0.000 0.860 14 V CB 1.014 32.872 31.823 0.058 0.000 0.991 14 V HN 0.512 nan 8.190 nan 0.000 0.427 15 I N 7.076 127.614 120.570 -0.053 0.000 2.533 15 I HA 0.352 4.522 4.170 0.000 0.000 0.284 15 I C 0.600 176.292 176.117 -0.709 0.000 1.109 15 I CA 0.482 61.496 61.300 -0.477 0.000 1.412 15 I CB 0.655 38.131 38.000 -0.873 0.000 1.396 15 I HN 0.628 nan 8.210 nan 0.000 0.543 16 R N 4.628 124.693 120.500 -0.725 0.000 2.407 16 R HA 0.592 4.932 4.340 0.000 0.000 0.298 16 R C -0.016 175.815 176.300 -0.782 0.000 1.166 16 R CA -0.408 54.976 56.100 -1.193 0.000 1.006 16 R CB 1.833 31.772 30.300 -0.602 0.000 1.145 16 R HN 0.858 nan 8.270 nan 0.000 0.538 17 G N 0.633 109.015 108.800 -0.697 0.000 2.766 17 G HA2 0.649 4.609 3.960 0.000 0.000 0.288 17 G HA3 0.649 4.609 3.960 0.000 0.000 0.288 17 G C -1.087 173.809 174.900 -0.008 0.000 1.408 17 G CA -0.584 44.398 45.100 -0.196 0.000 0.852 17 G HN 0.255 nan 8.290 nan 0.000 0.487 18 V N -2.159 117.679 119.914 -0.126 0.000 2.962 18 V HA 0.621 4.741 4.120 0.000 0.000 0.313 18 V C -0.624 175.394 176.094 -0.127 0.000 1.099 18 V CA -1.492 60.754 62.300 -0.089 0.000 0.971 18 V CB 1.906 33.576 31.823 -0.256 0.000 1.028 18 V HN 0.644 nan 8.190 nan 0.000 0.430 19 N N 2.128 120.788 118.700 -0.067 0.000 2.529 19 N HA 0.424 5.164 4.740 0.000 0.000 0.278 19 N C -0.435 174.902 175.510 -0.289 0.000 1.146 19 N CA -0.306 52.644 53.050 -0.167 0.000 0.980 19 N CB 1.976 40.333 38.487 -0.216 0.000 1.124 19 N HN 0.703 nan 8.380 nan 0.000 0.458 20 L N 2.000 123.077 121.223 -0.243 0.000 2.865 20 L HA 0.264 4.604 4.340 0.000 0.000 0.233 20 L C 1.309 178.109 176.870 -0.117 0.000 1.320 20 L CA -0.592 54.141 54.840 -0.177 0.000 1.225 20 L CB -0.186 41.826 42.059 -0.079 0.000 1.542 20 L HN 0.460 nan 8.230 nan 0.000 0.432 21 G N -0.911 107.658 108.800 -0.385 0.000 2.569 21 G HA2 0.397 4.357 3.960 0.000 0.000 0.249 21 G HA3 0.397 4.357 3.960 0.000 0.000 0.249 21 G C 1.000 175.958 174.900 0.096 0.000 1.216 21 G CA 0.432 45.307 45.100 -0.376 0.000 0.845 21 G HN 0.613 nan 8.290 nan 0.000 0.568 22 G N -0.635 108.260 108.800 0.160 0.000 2.184 22 G HA2 -0.304 3.656 3.960 0.000 0.000 0.264 22 G HA3 -0.304 3.656 3.960 0.000 0.000 0.264 22 G C 0.945 175.892 174.900 0.079 0.000 0.975 22 G CA 1.076 46.222 45.100 0.077 0.000 0.642 22 G HN 0.721 nan 8.290 nan 0.000 0.536 23 W N 0.395 121.676 121.300 -0.032 0.000 2.587 23 W HA 0.462 5.122 4.660 0.000 0.000 0.307 23 W C 1.753 178.270 176.519 -0.002 0.000 1.138 23 W CA 1.651 58.912 57.345 -0.140 0.000 1.450 23 W CB -0.508 28.715 29.460 -0.395 0.000 1.149 23 W HN 0.139 nan 8.180 nan 0.000 0.512 24 F N -0.251 119.806 119.950 0.179 0.000 2.746 24 F HA 0.264 4.791 4.527 0.000 0.000 0.297 24 F C 0.090 175.974 175.800 0.139 0.000 1.113 24 F CA -0.287 57.697 58.000 -0.026 0.000 1.367 24 F CB -0.806 37.963 39.000 -0.384 0.000 1.111 24 F HN -0.470 nan 8.300 nan 0.000 0.590 25 V N 2.362 122.477 119.914 0.334 0.000 2.443 25 V HA 0.289 4.409 4.120 0.000 0.000 0.293 25 V C -0.084 176.177 176.094 0.278 0.000 1.021 25 V CA -1.094 61.440 62.300 0.389 0.000 0.848 25 V CB 2.113 34.155 31.823 0.365 0.000 0.998 25 V HN -0.068 nan 8.190 nan 0.000 0.424 26 L N 4.955 126.309 121.223 0.217 0.000 2.410 26 L HA 0.372 4.712 4.340 0.000 0.000 0.273 26 L C 0.198 177.104 176.870 0.059 0.000 1.152 26 L CA 0.236 55.097 54.840 0.035 0.000 0.855 26 L CB 0.411 42.396 42.059 -0.122 0.000 1.129 26 L HN 0.651 nan 8.230 nan 0.000 0.463 27 Q N 4.631 124.404 119.800 -0.045 0.000 2.309 27 Q HA 0.244 4.584 4.340 0.000 0.000 0.270 27 Q C -1.842 173.990 176.000 -0.279 0.000 1.023 27 Q CA -1.807 53.929 55.803 -0.112 0.000 0.758 27 Q CB 2.431 31.142 28.738 -0.045 0.000 1.247 27 Q HN 0.324 nan 8.270 nan 0.000 0.455 28 P HA -0.246 nan 4.420 nan 0.000 0.216 28 P C 0.866 178.163 177.300 -0.006 0.000 1.150 28 P CA 1.474 64.187 63.100 -0.644 0.000 0.843 28 P CB -0.028 31.125 31.700 -0.913 0.000 0.787 29 Y N -2.236 118.055 120.300 -0.015 0.000 2.439 29 Y HA 0.055 4.605 4.550 0.000 0.000 0.292 29 Y C 1.927 177.850 175.900 0.038 0.000 1.130 29 Y CA 0.853 58.977 58.100 0.040 0.000 1.254 29 Y CB -1.123 37.306 38.460 -0.051 0.000 1.000 29 Y HN -0.129 nan 8.280 nan 0.000 0.554 30 M N 0.353 119.644 119.600 -0.515 0.000 2.357 30 M HA 0.064 4.544 4.480 0.000 0.000 0.266 30 M C 0.475 176.713 176.300 -0.103 0.000 1.095 30 M CA 1.395 56.481 55.300 -0.358 0.000 1.156 30 M CB 0.210 32.569 32.600 -0.402 0.000 1.365 30 M HN 0.341 nan 8.290 nan 0.000 0.447 31 T N -2.296 112.172 114.554 -0.144 0.000 3.504 31 T HA 0.306 4.656 4.350 0.000 0.000 0.286 31 T C -2.342 172.422 174.700 0.106 0.000 1.530 31 T CA -1.520 60.512 62.100 -0.113 0.000 1.652 31 T CB 0.320 68.947 68.868 -0.402 0.000 0.895 31 T HN -0.040 nan 8.240 nan 0.000 0.674 32 P HA -0.151 nan 4.420 nan 0.000 0.222 32 P C 1.910 179.426 177.300 0.360 0.000 1.147 32 P CA 1.074 64.377 63.100 0.338 0.000 0.790 32 P CB 0.016 31.790 31.700 0.122 0.000 0.780 33 S N 0.043 115.866 115.700 0.206 0.000 2.419 33 S HA -0.123 4.347 4.470 0.000 0.000 0.235 33 S C 1.989 176.700 174.600 0.185 0.000 1.019 33 S CA 0.959 59.259 58.200 0.166 0.000 0.982 33 S CB -1.667 61.596 63.200 0.105 0.000 0.789 33 S HN 0.125 nan 8.310 nan 0.000 0.490 34 L N -1.169 120.165 121.223 0.185 0.000 2.376 34 L HA 0.161 4.502 4.340 0.000 0.000 0.219 34 L C 1.800 178.810 176.870 0.234 0.000 1.133 34 L CA 0.839 55.755 54.840 0.127 0.000 0.816 34 L CB -0.372 41.574 42.059 -0.188 0.000 0.933 34 L HN 0.277 nan 8.230 nan 0.000 0.449 35 F N -0.675 119.502 119.950 0.378 0.000 2.602 35 F HA 0.056 4.583 4.527 0.000 0.000 0.284 35 F C 2.340 178.469 175.800 0.547 0.000 1.111 35 F CA 0.081 58.386 58.000 0.507 0.000 1.405 35 F CB -0.047 39.099 39.000 0.243 0.000 1.121 35 F HN -0.085 nan 8.300 nan 0.000 0.603 36 E N 0.692 121.269 120.200 0.629 0.000 2.160 36 E HA -0.182 4.168 4.350 0.000 0.000 0.195 36 E C -0.804 175.944 176.600 0.246 0.000 0.991 36 E CA 1.228 57.902 56.400 0.457 0.000 0.810 36 E CB -1.160 28.710 29.700 0.283 0.000 0.742 36 E HN 0.295 nan 8.360 nan 0.000 0.466 37 P HA -0.153 nan 4.420 nan 0.000 0.221 37 P C 0.442 177.611 177.300 -0.218 0.000 1.145 37 P CA 1.066 64.085 63.100 -0.136 0.000 0.795 37 P CB -0.045 31.460 31.700 -0.326 0.000 0.775 38 F N -1.125 118.884 119.950 0.099 0.000 2.780 38 F HA 0.072 4.599 4.527 0.000 0.000 0.299 38 F C 1.454 177.311 175.800 0.095 0.000 1.146 38 F CA 0.326 58.368 58.000 0.070 0.000 1.428 38 F CB -0.743 38.293 39.000 0.060 0.000 1.115 38 F HN -0.098 nan 8.300 nan 0.000 0.583 39 Q N 0.953 120.916 119.800 0.272 0.000 2.373 39 Q HA 0.095 4.435 4.340 0.000 0.000 0.255 39 Q C -0.257 175.826 176.000 0.138 0.000 0.980 39 Q CA -0.000 55.936 55.803 0.222 0.000 0.882 39 Q CB 0.487 29.369 28.738 0.240 0.000 1.249 39 Q HN 0.074 nan 8.270 nan 0.000 0.438 40 N N 1.786 120.556 118.700 0.118 0.000 2.707 40 N HA 0.211 4.951 4.740 0.000 0.000 0.235 40 N C 0.359 175.912 175.510 0.071 0.000 1.028 40 N CA 0.564 53.662 53.050 0.080 0.000 0.906 40 N CB 1.204 39.733 38.487 0.070 0.000 1.131 40 N HN 0.904 nan 8.380 nan 0.000 0.509 41 G N 3.109 111.946 108.800 0.062 0.000 2.602 41 G HA2 -0.393 3.568 3.960 0.000 0.000 0.310 41 G HA3 -0.393 3.568 3.960 0.000 0.000 0.310 41 G C 0.719 175.659 174.900 0.067 0.000 1.183 41 G CA 0.124 45.256 45.100 0.054 0.000 0.979 41 G HN 0.528 nan 8.290 nan 0.000 0.545 42 N N 2.039 120.777 118.700 0.064 0.000 2.280 42 N HA 0.149 4.889 4.740 0.000 0.000 0.192 42 N C -0.024 175.540 175.510 0.091 0.000 1.109 42 N CA 0.616 53.709 53.050 0.072 0.000 0.855 42 N CB 0.304 38.824 38.487 0.055 0.000 0.974 42 N HN 0.538 nan 8.380 nan 0.000 0.482 43 D N 0.966 121.420 120.400 0.091 0.000 2.295 43 D HA 0.132 4.772 4.640 0.000 0.000 0.248 43 D C 0.431 176.807 176.300 0.127 0.000 1.154 43 D CA 0.078 54.135 54.000 0.094 0.000 0.857 43 D CB 0.888 41.732 40.800 0.074 0.000 1.117 43 D HN -0.002 nan 8.370 nan 0.000 0.468 44 Q N 1.509 121.392 119.800 0.139 0.000 2.219 44 Q HA 0.037 4.377 4.340 0.000 0.000 0.209 44 Q C 1.536 177.589 176.000 0.090 0.000 0.854 44 Q CA -0.105 55.800 55.803 0.170 0.000 0.960 44 Q CB 0.463 29.348 28.738 0.245 0.000 1.116 44 Q HN 0.554 nan 8.270 nan 0.000 0.500 45 S N -0.547 115.193 115.700 0.067 0.000 2.442 45 S HA -0.093 4.377 4.470 0.000 0.000 0.236 45 S C 1.695 176.302 174.600 0.012 0.000 1.007 45 S CA 1.072 59.290 58.200 0.030 0.000 0.965 45 S CB -0.167 63.051 63.200 0.030 0.000 0.773 45 S HN 0.411 nan 8.310 nan 0.000 0.504 46 G N 0.687 109.512 108.800 0.041 0.000 3.189 46 G HA2 0.403 4.363 3.960 0.000 0.000 0.225 46 G HA3 0.403 4.363 3.960 0.000 0.000 0.225 46 G C 0.060 174.975 174.900 0.025 0.000 1.159 46 G CA -0.276 44.845 45.100 0.035 0.000 0.763 46 G HN 0.399 nan 8.290 nan 0.000 0.549 47 V N 2.286 122.214 119.914 0.024 0.000 2.488 47 V HA 0.214 4.334 4.120 0.000 0.000 0.277 47 V C -1.884 174.135 176.094 -0.124 0.000 1.046 47 V CA -1.632 60.674 62.300 0.009 0.000 0.986 47 V CB 1.384 33.215 31.823 0.013 0.000 0.989 47 V HN 0.049 nan 8.190 nan 0.000 0.475 48 P HA 0.050 nan 4.420 nan 0.000 0.268 48 P C 0.701 178.014 177.300 0.021 0.000 1.205 48 P CA 0.004 63.035 63.100 -0.114 0.000 0.771 48 P CB 0.676 32.273 31.700 -0.171 0.000 0.858 49 V N -1.077 118.794 119.914 -0.072 0.000 3.506 49 V HA 0.157 4.277 4.120 0.000 0.000 0.263 49 V C 0.096 176.155 176.094 -0.060 0.000 1.203 49 V CA 0.883 63.089 62.300 -0.156 0.000 1.133 49 V CB -0.978 30.718 31.823 -0.212 0.000 0.802 49 V HN 0.589 nan 8.190 nan 0.000 0.459 50 D N -2.091 118.401 120.400 0.154 0.000 2.692 50 D HA 0.160 4.800 4.640 0.000 0.000 0.290 50 D C 0.696 177.189 176.300 0.323 0.000 1.281 50 D CA -0.116 54.005 54.000 0.203 0.000 0.804 50 D CB 1.078 41.986 40.800 0.179 0.000 1.331 50 D HN -0.027 nan 8.370 nan 0.000 0.432 51 E N -1.070 119.288 120.200 0.263 0.000 2.110 51 E HA -0.224 4.126 4.350 0.000 0.000 0.193 51 E C 1.222 177.875 176.600 0.088 0.000 0.988 51 E CA 0.777 57.307 56.400 0.216 0.000 0.804 51 E CB -0.139 29.681 29.700 0.200 0.000 0.745 51 E HN 0.464 nan 8.360 nan 0.000 0.458 52 Y N 0.586 120.797 120.300 -0.148 0.000 2.081 52 Y HA -0.305 4.246 4.550 0.000 0.000 0.280 52 Y C 2.002 177.641 175.900 -0.435 0.000 1.163 52 Y CA 2.629 60.383 58.100 -0.576 0.000 1.135 52 Y CB -0.378 37.800 38.460 -0.470 0.000 0.970 52 Y HN 0.221 nan 8.280 nan 0.000 0.498 53 H N -2.822 116.302 119.070 0.091 0.000 2.436 53 H HA -0.103 4.453 4.556 0.000 0.000 0.294 53 H C 1.681 176.953 175.328 -0.093 0.000 1.048 53 H CA 1.414 57.466 56.048 0.007 0.000 1.353 53 H CB -0.600 29.175 29.762 0.023 0.000 1.414 53 H HN 0.565 nan 8.280 nan 0.000 0.536 54 W N 1.767 122.987 121.300 -0.133 0.000 2.354 54 W HA -0.247 4.413 4.660 0.000 0.000 0.315 54 W C 2.515 178.871 176.519 -0.271 0.000 1.206 54 W CA 2.663 59.831 57.345 -0.294 0.000 1.290 54 W CB -0.486 28.790 29.460 -0.306 0.000 1.152 54 W HN 0.207 nan 8.180 nan 0.000 0.489 55 T N -1.642 112.925 114.554 0.022 0.000 2.867 55 T HA -0.281 4.069 4.350 0.000 0.000 0.268 55 T C 1.736 176.249 174.700 -0.312 0.000 1.057 55 T CA 1.622 63.624 62.100 -0.163 0.000 1.136 55 T CB -0.696 68.098 68.868 -0.123 0.000 0.874 55 T HN 0.459 nan 8.240 nan 0.000 0.466 56 Q N 0.727 120.313 119.800 -0.356 0.000 2.079 56 Q HA -0.107 4.233 4.340 0.000 0.000 0.200 56 Q C 2.278 178.133 176.000 -0.243 0.000 0.974 56 Q CA 1.774 57.380 55.803 -0.328 0.000 0.840 56 Q CB -0.369 28.162 28.738 -0.346 0.000 0.898 56 Q HN 0.576 nan 8.270 nan 0.000 0.430 57 T N 1.063 115.464 114.554 -0.255 0.000 2.821 57 T HA -0.060 4.290 4.350 0.000 0.000 0.267 57 T C 1.708 176.274 174.700 -0.223 0.000 1.046 57 T CA 0.881 62.842 62.100 -0.231 0.000 1.139 57 T CB -0.030 68.640 68.868 -0.330 0.000 0.871 57 T HN 0.226 nan 8.240 nan 0.000 0.454 58 L N 0.120 121.144 121.223 -0.332 0.000 2.209 58 L HA 0.257 4.597 4.340 0.000 0.000 0.207 58 L C 1.436 178.168 176.870 -0.230 0.000 1.094 58 L CA 0.277 54.927 54.840 -0.317 0.000 0.790 58 L CB -0.728 40.993 42.059 -0.563 0.000 0.932 58 L HN 0.486 nan 8.230 nan 0.000 0.447 59 G N -0.182 108.486 108.800 -0.219 0.000 2.758 59 G HA2 -0.209 3.751 3.960 0.000 0.000 0.686 59 G HA3 -0.209 3.751 3.960 0.000 0.000 0.686 59 G C 0.304 175.117 174.900 -0.146 0.000 1.389 59 G CA -0.349 44.654 45.100 -0.162 0.000 0.845 59 G HN -0.035 nan 8.290 nan 0.000 0.572 60 K N 0.497 120.835 120.400 -0.104 0.000 2.057 60 K HA -0.082 4.238 4.320 0.000 0.000 0.207 60 K C 2.344 178.913 176.600 -0.052 0.000 1.049 60 K CA 2.119 58.366 56.287 -0.067 0.000 0.931 60 K CB -0.215 32.261 32.500 -0.041 0.000 0.714 60 K HN 0.763 nan 8.250 nan 0.000 0.440 61 E N 0.641 120.808 120.200 -0.056 0.000 2.028 61 E HA -0.137 4.214 4.350 0.000 0.000 0.191 61 E C 2.109 178.672 176.600 -0.061 0.000 0.988 61 E CA 1.126 57.500 56.400 -0.044 0.000 0.799 61 E CB -0.133 29.542 29.700 -0.040 0.000 0.755 61 E HN 0.290 nan 8.360 nan 0.000 0.447 62 A N 1.524 124.285 122.820 -0.099 0.000 1.898 62 A HA -0.055 4.265 4.320 0.000 0.000 0.216 62 A C 2.396 179.885 177.584 -0.158 0.000 1.181 62 A CA 1.561 53.520 52.037 -0.130 0.000 0.620 62 A CB -0.609 18.289 19.000 -0.170 0.000 0.819 62 A HN 0.280 nan 8.150 nan 0.000 0.442 63 A N -0.452 122.256 122.820 -0.188 0.000 1.877 63 A HA -0.064 4.256 4.320 0.000 0.000 0.216 63 A C 2.138 179.707 177.584 -0.025 0.000 1.186 63 A CA 1.797 53.741 52.037 -0.155 0.000 0.620 63 A CB -0.623 18.312 19.000 -0.109 0.000 0.822 63 A HN 0.655 nan 8.150 nan 0.000 0.443 64 L N -0.054 121.155 121.223 -0.024 0.000 2.056 64 L HA -0.085 4.255 4.340 0.000 0.000 0.207 64 L C 2.475 179.320 176.870 -0.043 0.000 1.078 64 L CA 2.367 57.200 54.840 -0.012 0.000 0.749 64 L CB -0.632 41.456 42.059 0.048 0.000 0.901 64 L HN 0.514 nan 8.230 nan 0.000 0.433 65 R N -0.259 120.224 120.500 -0.029 0.000 2.083 65 R HA -0.177 4.163 4.340 0.000 0.000 0.237 65 R C 2.263 178.545 176.300 -0.031 0.000 1.137 65 R CA 2.334 58.423 56.100 -0.019 0.000 0.951 65 R CB -0.476 29.812 30.300 -0.020 0.000 0.851 65 R HN 0.474 nan 8.270 nan 0.000 0.434 66 I N 0.677 121.229 120.570 -0.030 0.000 2.286 66 I HA -0.244 3.926 4.170 0.000 0.000 0.245 66 I C 2.193 178.276 176.117 -0.057 0.000 1.104 66 I CA 0.964 62.272 61.300 0.014 0.000 1.397 66 I CB -0.122 37.943 38.000 0.109 0.000 1.072 66 I HN 0.239 nan 8.210 nan 0.000 0.417 67 L N -0.086 121.021 121.223 -0.194 0.000 2.156 67 L HA -0.167 4.173 4.340 0.000 0.000 0.208 67 L C 2.699 179.011 176.870 -0.930 0.000 1.095 67 L CA 0.875 55.306 54.840 -0.682 0.000 0.770 67 L CB -0.514 40.971 42.059 -0.957 0.000 0.914 67 L HN 0.292 nan 8.230 nan 0.000 0.439 68 Q N 0.242 119.764 119.800 -0.463 0.000 2.084 68 Q HA -0.263 4.077 4.340 0.000 0.000 0.202 68 Q C 2.158 178.176 176.000 0.030 0.000 0.978 68 Q CA 1.535 57.299 55.803 -0.065 0.000 0.844 68 Q CB -0.142 28.669 28.738 0.122 0.000 0.898 68 Q HN 0.441 nan 8.270 nan 0.000 0.426 69 K N -0.308 120.098 120.400 0.010 0.000 2.026 69 K HA -0.236 4.084 4.320 0.000 0.000 0.208 69 K C 2.086 178.747 176.600 0.100 0.000 1.048 69 K CA 1.626 57.957 56.287 0.072 0.000 0.929 69 K CB -0.191 32.346 32.500 0.062 0.000 0.713 69 K HN 0.169 nan 8.250 nan 0.000 0.439 70 H N -0.515 118.511 119.070 -0.074 0.000 2.293 70 H HA -0.157 4.400 4.556 0.000 0.000 0.300 70 H C 1.597 177.036 175.328 0.185 0.000 1.082 70 H CA 2.376 58.411 56.048 -0.022 0.000 1.308 70 H CB -0.227 29.412 29.762 -0.206 0.000 1.375 70 H HN 0.310 nan 8.280 nan 0.000 0.495 71 W N 0.718 122.000 121.300 -0.031 0.000 2.363 71 W HA -0.118 4.542 4.660 -0.000 0.000 0.296 71 W C 2.776 179.201 176.519 -0.157 0.000 1.212 71 W CA 1.599 58.844 57.345 -0.167 0.000 1.260 71 W CB -1.436 27.635 29.460 -0.647 0.000 1.131 71 W HN 0.463 nan 8.180 nan 0.000 0.530 72 S N -0.832 114.933 115.700 0.109 0.000 2.522 72 S HA -0.072 4.398 4.470 0.000 0.000 0.227 72 S C 1.483 176.237 174.600 0.257 0.000 0.986 72 S CA 1.411 59.789 58.200 0.298 0.000 0.929 72 S CB -0.572 62.842 63.200 0.357 0.000 0.769 72 S HN 0.264 nan 8.310 nan 0.000 0.529 73 T N -4.477 110.187 114.554 0.183 0.000 2.964 73 T HA 0.158 4.508 4.350 0.000 0.000 0.250 73 T C 1.339 176.084 174.700 0.075 0.000 0.982 73 T CA -0.253 61.922 62.100 0.125 0.000 0.959 73 T CB -0.764 68.184 68.868 0.134 0.000 1.141 73 T HN 0.518 nan 8.240 nan 0.000 0.494 74 W N 2.067 123.245 121.300 -0.204 0.000 2.379 74 W HA 0.212 4.872 4.660 0.000 0.000 0.307 74 W C -0.519 175.733 176.519 -0.444 0.000 1.200 74 W CA 0.455 57.602 57.345 -0.330 0.000 1.297 74 W CB 0.202 29.336 29.460 -0.542 0.000 1.140 74 W HN 0.083 nan 8.180 nan 0.000 0.507 75 I N 1.927 122.092 120.570 -0.675 0.000 2.533 75 I HA 0.198 4.368 4.170 0.000 0.000 0.290 75 I C 0.373 176.284 176.117 -0.343 0.000 1.056 75 I CA -0.247 60.575 61.300 -0.796 0.000 1.057 75 I CB 1.336 38.367 38.000 -1.615 0.000 1.240 75 I HN -0.192 nan 8.210 nan 0.000 0.423 76 T N 0.369 114.754 114.554 -0.282 0.000 2.742 76 T HA 0.374 4.724 4.350 0.000 0.000 0.282 76 T C 0.822 175.021 174.700 -0.834 0.000 1.025 76 T CA -0.565 61.278 62.100 -0.428 0.000 1.020 76 T CB 2.070 70.772 68.868 -0.276 0.000 1.317 76 T HN 0.610 nan 8.240 nan 0.000 0.538 77 E N -0.208 119.080 120.200 -1.519 0.000 2.160 77 E HA -0.222 4.128 4.350 0.000 0.000 0.195 77 E C 1.873 178.179 176.600 -0.491 0.000 0.991 77 E CA 1.230 56.825 56.400 -1.341 0.000 0.810 77 E CB -0.028 28.873 29.700 -1.331 0.000 0.742 77 E HN 0.488 nan 8.360 nan 0.000 0.466 78 Q N 0.631 120.216 119.800 -0.358 0.000 2.170 78 Q HA -0.169 4.171 4.340 0.000 0.000 0.203 78 Q C 1.709 177.632 176.000 -0.129 0.000 0.976 78 Q CA 1.137 56.828 55.803 -0.187 0.000 0.858 78 Q CB -0.183 28.472 28.738 -0.139 0.000 0.907 78 Q HN 0.468 nan 8.270 nan 0.000 0.433 79 D N -0.237 120.068 120.400 -0.158 0.000 2.117 79 D HA -0.129 4.511 4.640 0.000 0.000 0.197 79 D C 1.800 177.849 176.300 -0.420 0.000 0.987 79 D CA 0.855 54.733 54.000 -0.203 0.000 0.829 79 D CB -0.181 40.447 40.800 -0.286 0.000 0.961 79 D HN 0.206 nan 8.370 nan 0.000 0.460 80 F N 1.747 121.458 119.950 -0.398 0.000 2.134 80 F HA -0.103 4.425 4.527 0.000 0.000 0.299 80 F C 2.449 178.093 175.800 -0.259 0.000 1.097 80 F CA 1.006 58.805 58.000 -0.335 0.000 1.264 80 F CB -0.181 38.713 39.000 -0.176 0.000 1.001 80 F HN -0.169 nan 8.300 nan 0.000 0.479 81 K N -0.033 120.350 120.400 -0.029 0.000 2.032 81 K HA -0.246 4.074 4.320 0.000 0.000 0.209 81 K C 2.021 178.584 176.600 -0.061 0.000 1.048 81 K CA 1.879 58.140 56.287 -0.044 0.000 0.927 81 K CB -0.433 32.038 32.500 -0.049 0.000 0.712 81 K HN 0.386 nan 8.250 nan 0.000 0.441 82 Q N 0.536 120.297 119.800 -0.065 0.000 2.119 82 Q HA -0.092 4.249 4.340 0.000 0.000 0.201 82 Q C 2.218 178.181 176.000 -0.062 0.000 0.972 82 Q CA 1.116 56.933 55.803 0.023 0.000 0.847 82 Q CB -0.144 28.715 28.738 0.202 0.000 0.903 82 Q HN 0.322 nan 8.270 nan 0.000 0.433 83 I N 0.247 120.587 120.570 -0.384 0.000 2.127 83 I HA -0.330 3.841 4.170 0.000 0.000 0.241 83 I C 2.624 178.584 176.117 -0.263 0.000 1.075 83 I CA 1.180 62.147 61.300 -0.556 0.000 1.334 83 I CB -0.373 37.056 38.000 -0.952 0.000 1.040 83 I HN 0.176 nan 8.210 nan 0.000 0.405 84 S N 0.888 116.480 115.700 -0.180 0.000 2.370 84 S HA -0.204 4.267 4.470 0.000 0.000 0.226 84 S C 1.868 176.453 174.600 -0.025 0.000 1.033 84 S CA 1.802 59.954 58.200 -0.079 0.000 1.011 84 S CB -0.330 62.848 63.200 -0.037 0.000 0.852 84 S HN 0.396 nan 8.310 nan 0.000 0.457 85 N N 1.336 120.031 118.700 -0.009 0.000 2.205 85 N HA 0.008 4.748 4.740 0.000 0.000 0.186 85 N C 1.424 176.974 175.510 0.067 0.000 1.015 85 N CA 0.904 53.973 53.050 0.031 0.000 0.862 85 N CB -0.503 38.008 38.487 0.039 0.000 0.986 85 N HN 0.445 nan 8.380 nan 0.000 0.429 86 L N -0.748 120.524 121.223 0.083 0.000 2.610 86 L HA 0.127 4.468 4.340 0.000 0.000 0.232 86 L C 1.136 178.092 176.870 0.143 0.000 1.149 86 L CA 0.343 55.273 54.840 0.150 0.000 0.872 86 L CB -0.294 41.912 42.059 0.244 0.000 0.992 86 L HN 0.236 nan 8.230 nan 0.000 0.447 87 G N 0.118 108.967 108.800 0.081 0.000 2.141 87 G HA2 -0.237 3.723 3.960 0.000 0.000 0.231 87 G HA3 -0.237 3.723 3.960 0.000 0.000 0.231 87 G C 0.106 175.039 174.900 0.056 0.000 0.984 87 G CA -0.350 44.802 45.100 0.087 0.000 0.660 87 G HN 0.198 nan 8.290 nan 0.000 0.525 88 L N 0.355 121.563 121.223 -0.024 0.000 2.399 88 L HA 0.509 4.850 4.340 0.000 0.000 0.266 88 L C 1.147 177.947 176.870 -0.118 0.000 1.114 88 L CA -0.291 54.476 54.840 -0.123 0.000 0.804 88 L CB 1.026 42.921 42.059 -0.273 0.000 1.146 88 L HN 0.297 nan 8.230 nan 0.000 0.451 89 N N 0.753 119.380 118.700 -0.122 0.000 2.170 89 N HA 0.174 4.914 4.740 0.000 0.000 0.222 89 N C -0.649 174.811 175.510 -0.083 0.000 1.218 89 N CA -0.203 52.815 53.050 -0.054 0.000 0.889 89 N CB 0.600 39.125 38.487 0.065 0.000 1.083 89 N HN 0.423 nan 8.380 nan 0.000 0.520 90 F N 0.706 120.431 119.950 -0.375 0.000 2.672 90 F HA 0.583 5.110 4.527 0.000 0.000 0.311 90 F C -1.816 173.726 175.800 -0.431 0.000 1.113 90 F CA -1.024 56.704 58.000 -0.454 0.000 0.996 90 F CB 1.447 40.067 39.000 -0.634 0.000 1.286 90 F HN -0.031 nan 8.300 nan 0.000 0.441 91 V N 2.704 121.922 119.914 -1.159 0.000 2.876 91 V HA 0.710 4.830 4.120 0.000 0.000 0.312 91 V C -1.278 174.097 176.094 -1.199 0.000 1.085 91 V CA -1.006 60.744 62.300 -0.917 0.000 0.945 91 V CB 1.857 33.311 31.823 -0.614 0.000 1.017 91 V HN 1.035 nan 8.190 nan 0.000 0.428 92 R N 3.169 123.326 120.500 -0.571 0.000 2.338 92 R HA 0.745 5.085 4.340 0.000 0.000 0.317 92 R C -1.210 175.060 176.300 -0.050 0.000 0.968 92 R CA -0.709 55.279 56.100 -0.187 0.000 0.849 92 R CB 1.364 31.742 30.300 0.131 0.000 1.128 92 R HN 0.900 nan 8.270 nan 0.000 0.448 93 I N 7.194 127.784 120.570 0.035 0.000 2.428 93 I HA 0.318 4.488 4.170 0.000 0.000 0.279 93 I C -2.196 173.992 176.117 0.118 0.000 1.040 93 I CA -2.547 58.799 61.300 0.075 0.000 1.171 93 I CB 1.804 39.856 38.000 0.087 0.000 1.312 93 I HN 0.419 nan 8.210 nan 0.000 0.470 94 P HA 0.325 nan 4.420 nan 0.000 0.271 94 P C -0.643 176.714 177.300 0.094 0.000 1.216 94 P CA 0.019 63.144 63.100 0.043 0.000 0.771 94 P CB 1.224 32.754 31.700 -0.282 0.000 0.864 95 I N 1.384 121.992 120.570 0.064 0.000 2.827 95 I HA 0.623 4.793 4.170 0.000 0.000 0.298 95 I C -0.145 175.825 176.117 -0.245 0.000 1.235 95 I CA -0.794 60.458 61.300 -0.081 0.000 1.021 95 I CB 2.180 40.109 38.000 -0.118 0.000 1.259 95 I HN 0.409 nan 8.210 nan 0.000 0.427 96 G N 3.416 111.768 108.800 -0.747 0.000 2.477 96 G HA2 0.207 4.167 3.960 0.000 0.000 0.304 96 G HA3 0.207 4.167 3.960 0.000 0.000 0.304 96 G C 0.056 174.372 174.900 -0.974 0.000 1.175 96 G CA -0.190 44.113 45.100 -1.328 0.000 0.907 96 G HN 0.806 nan 8.290 nan 0.000 0.509 97 Y N -1.403 118.601 120.300 -0.494 0.000 2.256 97 Y HA -0.166 4.384 4.550 0.000 0.000 0.288 97 Y C 2.225 178.106 175.900 -0.031 0.000 1.155 97 Y CA 1.550 59.608 58.100 -0.071 0.000 1.203 97 Y CB -0.689 37.822 38.460 0.084 0.000 0.980 97 Y HN 0.675 nan 8.280 nan 0.000 0.530 98 W N 0.854 121.605 121.300 -0.915 0.000 2.468 98 W HA 0.143 4.803 4.660 -0.000 0.000 0.262 98 W C 2.055 178.352 176.519 -0.370 0.000 1.241 98 W CA 0.840 57.760 57.345 -0.709 0.000 1.232 98 W CB -0.906 27.910 29.460 -1.073 0.000 1.124 98 W HN 0.124 nan 8.180 nan 0.000 0.597 99 A N 0.111 122.533 122.820 -0.663 0.000 2.070 99 A HA -0.027 4.293 4.320 0.000 0.000 0.220 99 A C 1.486 178.614 177.584 -0.760 0.000 1.159 99 A CA 1.372 52.940 52.037 -0.781 0.000 0.656 99 A CB -0.852 17.417 19.000 -1.219 0.000 0.800 99 A HN 0.444 nan 8.150 nan 0.000 0.453 100 F N -2.069 117.795 119.950 -0.143 0.000 2.592 100 F HA 0.311 4.838 4.527 0.000 0.000 0.280 100 F C 0.945 176.755 175.800 0.016 0.000 1.083 100 F CA 0.311 58.272 58.000 -0.064 0.000 1.365 100 F CB 0.458 39.420 39.000 -0.063 0.000 1.100 100 F HN 0.204 nan 8.300 nan 0.000 0.633 101 Q N 0.877 120.835 119.800 0.263 0.000 2.309 101 Q HA 0.524 4.864 4.340 0.000 0.000 0.273 101 Q C -1.852 174.354 176.000 0.344 0.000 1.040 101 Q CA -0.424 55.536 55.803 0.263 0.000 0.834 101 Q CB 2.094 30.988 28.738 0.260 0.000 1.345 101 Q HN 0.126 nan 8.270 nan 0.000 0.414 102 L N 3.961 125.349 121.223 0.275 0.000 2.325 102 L HA 0.515 4.856 4.340 0.000 0.000 0.278 102 L C -0.179 176.868 176.870 0.295 0.000 1.023 102 L CA -0.894 54.141 54.840 0.325 0.000 0.811 102 L CB 1.287 43.479 42.059 0.221 0.000 1.249 102 L HN 0.576 nan 8.230 nan 0.000 0.431 103 L N 1.321 122.758 121.223 0.356 0.000 2.464 103 L HA 0.140 4.480 4.340 0.000 0.000 0.264 103 L C -0.013 176.954 176.870 0.161 0.000 1.199 103 L CA -0.650 54.327 54.840 0.228 0.000 0.818 103 L CB 0.309 42.511 42.059 0.237 0.000 1.102 103 L HN 0.524 nan 8.230 nan 0.000 0.473 104 D N 2.134 122.599 120.400 0.109 0.000 2.488 104 D HA -0.030 4.610 4.640 0.000 0.000 0.238 104 D C 0.632 176.974 176.300 0.071 0.000 1.138 104 D CA 0.482 54.527 54.000 0.075 0.000 0.873 104 D CB 0.258 41.090 40.800 0.054 0.000 1.183 104 D HN 0.512 nan 8.370 nan 0.000 0.458 105 N N 0.371 119.097 118.700 0.044 0.000 2.909 105 N HA -0.174 4.566 4.740 0.000 0.000 0.242 105 N C -0.633 174.872 175.510 -0.008 0.000 0.975 105 N CA 0.699 53.759 53.050 0.016 0.000 0.921 105 N CB -0.971 37.531 38.487 0.025 0.000 1.112 105 N HN 0.482 nan 8.380 nan 0.000 0.581 106 D N 1.073 121.492 120.400 0.032 0.000 2.455 106 D HA 0.098 4.738 4.640 0.000 0.000 0.241 106 D C -0.791 175.362 176.300 -0.244 0.000 1.138 106 D CA -0.870 53.102 54.000 -0.047 0.000 0.877 106 D CB 0.762 41.678 40.800 0.192 0.000 1.187 106 D HN 0.178 nan 8.370 nan 0.000 0.451 107 P HA -0.036 nan 4.420 nan 0.000 0.245 107 P C -0.035 177.009 177.300 -0.427 0.000 1.203 107 P CA 0.113 62.873 63.100 -0.567 0.000 0.792 107 P CB 0.222 31.405 31.700 -0.861 0.000 0.997 108 Y N 1.241 121.323 120.300 -0.364 0.000 2.652 108 Y HA 0.102 4.652 4.550 0.000 0.000 0.344 108 Y C 1.566 177.426 175.900 -0.067 0.000 1.254 108 Y CA -0.351 57.574 58.100 -0.291 0.000 1.480 108 Y CB -0.167 38.012 38.460 -0.468 0.000 1.345 108 Y HN -0.189 nan 8.280 nan 0.000 0.617 109 V N -0.006 120.052 119.914 0.240 0.000 2.850 109 V HA 0.599 4.720 4.120 0.000 0.000 0.315 109 V C -0.499 175.799 176.094 0.341 0.000 1.064 109 V CA -1.240 61.208 62.300 0.245 0.000 0.979 109 V CB 1.713 33.666 31.823 0.216 0.000 1.039 109 V HN 0.788 nan 8.190 nan 0.000 0.452 110 Q N 0.796 120.744 119.800 0.246 0.000 2.252 110 Q HA 0.767 5.107 4.340 0.000 0.000 0.256 110 Q C 0.745 176.831 176.000 0.144 0.000 1.020 110 Q CA -0.319 55.562 55.803 0.130 0.000 0.913 110 Q CB 1.873 30.625 28.738 0.023 0.000 1.286 110 Q HN 1.405 nan 8.270 nan 0.000 0.480 111 G N -0.335 108.387 108.800 -0.130 0.000 2.318 111 G HA2 -0.198 3.762 3.960 0.000 0.000 0.172 111 G HA3 -0.198 3.762 3.960 0.000 0.000 0.172 111 G C 0.571 175.110 174.900 -0.601 0.000 1.002 111 G CA -0.031 44.975 45.100 -0.157 0.000 0.697 111 G HN 0.474 nan 8.290 nan 0.000 0.483 112 Q N 0.674 119.846 119.800 -1.047 0.000 2.170 112 Q HA 0.132 4.472 4.340 0.000 0.000 0.203 112 Q C 2.651 177.947 176.000 -1.173 0.000 0.976 112 Q CA 1.813 56.724 55.803 -1.488 0.000 0.858 112 Q CB -0.313 27.498 28.738 -1.546 0.000 0.907 112 Q HN 0.487 nan 8.270 nan 0.000 0.433 113 V N 0.843 120.246 119.914 -0.853 0.000 2.407 113 V HA -0.325 3.795 4.120 0.000 0.000 0.248 113 V C 2.367 178.169 176.094 -0.487 0.000 1.055 113 V CA 2.056 63.968 62.300 -0.647 0.000 1.049 113 V CB -0.672 30.872 31.823 -0.464 0.000 0.662 113 V HN 0.484 nan 8.190 nan 0.000 0.455 114 Q N -0.725 118.809 119.800 -0.444 0.000 2.096 114 Q HA -0.275 4.065 4.340 0.000 0.000 0.208 114 Q C 2.182 177.856 176.000 -0.543 0.000 0.993 114 Q CA 2.548 58.079 55.803 -0.453 0.000 0.862 114 Q CB -0.222 28.215 28.738 -0.501 0.000 0.915 114 Q HN 0.755 nan 8.270 nan 0.000 0.416 115 Y N -0.274 119.774 120.300 -0.421 0.000 2.337 115 Y HA -0.140 4.410 4.550 0.000 0.000 0.293 115 Y C 2.037 177.693 175.900 -0.407 0.000 1.123 115 Y CA 0.630 58.544 58.100 -0.311 0.000 1.201 115 Y CB -0.225 38.144 38.460 -0.152 0.000 1.011 115 Y HN 0.199 nan 8.280 nan 0.000 0.545 116 L N 0.812 121.711 121.223 -0.540 0.000 2.013 116 L HA -0.241 4.099 4.340 0.000 0.000 0.212 116 L C 1.896 178.520 176.870 -0.411 0.000 1.073 116 L CA 1.980 56.528 54.840 -0.487 0.000 0.753 116 L CB -0.621 41.031 42.059 -0.679 0.000 0.890 116 L HN 0.218 nan 8.230 nan 0.000 0.432 117 E N -0.795 119.177 120.200 -0.380 0.000 2.152 117 E HA -0.203 4.147 4.350 0.000 0.000 0.192 117 E C 2.118 178.496 176.600 -0.370 0.000 0.983 117 E CA 0.991 57.215 56.400 -0.294 0.000 0.818 117 E CB -0.063 29.555 29.700 -0.136 0.000 0.758 117 E HN 0.527 nan 8.360 nan 0.000 0.467 118 K N 0.733 120.828 120.400 -0.508 0.000 2.057 118 K HA -0.116 4.204 4.320 0.000 0.000 0.207 118 K C 2.229 178.027 176.600 -1.336 0.000 1.049 118 K CA 1.129 56.888 56.287 -0.880 0.000 0.931 118 K CB -0.145 31.788 32.500 -0.945 0.000 0.714 118 K HN 0.035 nan 8.250 nan 0.000 0.440 119 A N 1.441 123.732 122.820 -0.882 0.000 1.933 119 A HA -0.140 4.180 4.320 0.000 0.000 0.218 119 A C 2.109 179.410 177.584 -0.472 0.000 1.175 119 A CA 1.276 52.989 52.037 -0.540 0.000 0.628 119 A CB -0.632 18.486 19.000 0.197 0.000 0.814 119 A HN 0.163 nan 8.150 nan 0.000 0.444 120 L N -0.861 120.141 121.223 -0.368 0.000 2.083 120 L HA -0.115 4.225 4.340 0.000 0.000 0.209 120 L C 2.817 179.596 176.870 -0.153 0.000 1.083 120 L CA 1.058 55.752 54.840 -0.243 0.000 0.752 120 L CB -0.797 41.054 42.059 -0.347 0.000 0.899 120 L HN 0.489 nan 8.230 nan 0.000 0.433 121 G N -0.669 107.996 108.800 -0.224 0.000 2.402 121 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 121 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 121 G C 1.153 175.986 174.900 -0.112 0.000 1.162 121 G CA 0.195 45.207 45.100 -0.147 0.000 0.777 121 G HN 0.271 nan 8.290 nan 0.000 0.539 122 W N 1.189 122.286 121.300 -0.339 0.000 2.363 122 W HA 0.128 4.788 4.660 0.000 0.000 0.296 122 W C 2.844 179.076 176.519 -0.477 0.000 1.212 122 W CA 0.576 57.615 57.345 -0.510 0.000 1.260 122 W CB -1.208 27.693 29.460 -0.933 0.000 1.131 122 W HN 0.332 nan 8.180 nan 0.000 0.530 123 A N 0.598 123.253 122.820 -0.274 0.000 1.877 123 A HA -0.213 4.107 4.320 0.000 0.000 0.216 123 A C 2.204 179.815 177.584 0.044 0.000 1.186 123 A CA 2.113 54.163 52.037 0.021 0.000 0.620 123 A CB -0.990 18.048 19.000 0.062 0.000 0.822 123 A HN 0.249 nan 8.150 nan 0.000 0.443 124 R N -0.144 120.369 120.500 0.022 0.000 2.083 124 R HA -0.202 4.138 4.340 0.000 0.000 0.237 124 R C 2.250 178.577 176.300 0.044 0.000 1.137 124 R CA 2.113 58.240 56.100 0.044 0.000 0.951 124 R CB -0.297 30.030 30.300 0.045 0.000 0.851 124 R HN 0.509 nan 8.270 nan 0.000 0.434 125 K N -0.204 120.222 120.400 0.044 0.000 2.209 125 K HA -0.084 4.236 4.320 0.000 0.000 0.204 125 K C 0.737 177.365 176.600 0.047 0.000 1.048 125 K CA 1.534 57.850 56.287 0.048 0.000 0.940 125 K CB 0.139 32.678 32.500 0.066 0.000 0.729 125 K HN 0.268 nan 8.250 nan 0.000 0.451 126 N N 0.985 119.722 118.700 0.060 0.000 2.234 126 N HA 0.036 4.776 4.740 0.000 0.000 0.227 126 N C -0.921 174.622 175.510 0.054 0.000 1.151 126 N CA 0.063 53.149 53.050 0.060 0.000 0.865 126 N CB 0.638 39.180 38.487 0.093 0.000 1.066 126 N HN 0.177 nan 8.380 nan 0.000 0.515 127 N N 0.856 119.589 118.700 0.055 0.000 2.740 127 N HA -0.189 4.551 4.740 0.000 0.000 0.248 127 N C -0.631 174.912 175.510 0.056 0.000 1.062 127 N CA 0.748 53.832 53.050 0.057 0.000 0.704 127 N CB -1.447 37.070 38.487 0.051 0.000 0.968 127 N HN 0.426 nan 8.380 nan 0.000 0.547 128 I N 0.756 121.358 120.570 0.053 0.000 2.412 128 I HA 0.325 4.495 4.170 0.000 0.000 0.296 128 I C 0.752 176.864 176.117 -0.009 0.000 0.987 128 I CA -0.680 60.627 61.300 0.011 0.000 1.180 128 I CB 1.358 39.376 38.000 0.030 0.000 1.340 128 I HN -0.169 nan 8.210 nan 0.000 0.455 129 R N 4.450 124.907 120.500 -0.071 0.000 2.596 129 R HA 0.779 5.119 4.340 0.000 0.000 0.267 129 R C -0.936 175.175 176.300 -0.315 0.000 1.026 129 R CA -0.899 55.149 56.100 -0.087 0.000 1.087 129 R CB 1.687 31.947 30.300 -0.067 0.000 1.132 129 R HN 0.309 nan 8.270 nan 0.000 0.531 130 V N 0.910 120.685 119.914 -0.232 0.000 2.841 130 V HA 0.392 4.513 4.120 0.000 0.000 0.310 130 V C -1.180 174.907 176.094 -0.013 0.000 1.090 130 V CA -0.928 61.149 62.300 -0.372 0.000 0.930 130 V CB 2.495 34.217 31.823 -0.168 0.000 1.014 130 V HN 0.552 nan 8.190 nan 0.000 0.425 131 W N 3.743 124.884 121.300 -0.266 0.000 2.520 131 W HA 0.682 5.342 4.660 0.000 0.000 0.323 131 W C -0.278 176.206 176.519 -0.058 0.000 1.062 131 W CA -1.553 55.790 57.345 -0.003 0.000 1.215 131 W CB 1.174 30.745 29.460 0.185 0.000 1.340 131 W HN 0.320 nan 8.180 nan 0.000 0.516 132 I N 3.031 123.709 120.570 0.180 0.000 2.342 132 I HA 0.069 4.239 4.170 0.000 0.000 0.291 132 I C -0.163 176.029 176.117 0.126 0.000 1.010 132 I CA -0.206 61.139 61.300 0.076 0.000 1.308 132 I CB 1.053 39.027 38.000 -0.043 0.000 1.400 132 I HN 0.238 nan 8.210 nan 0.000 0.488 133 D N 7.050 127.544 120.400 0.157 0.000 2.481 133 D HA 0.238 4.878 4.640 0.000 0.000 0.246 133 D C -0.952 175.451 176.300 0.172 0.000 1.109 133 D CA -0.630 53.490 54.000 0.200 0.000 0.845 133 D CB 1.511 42.515 40.800 0.341 0.000 1.160 133 D HN 0.241 nan 8.370 nan 0.000 0.534 134 L N 4.785 126.081 121.223 0.121 0.000 2.433 134 L HA 0.232 4.572 4.340 0.000 0.000 0.284 134 L C 0.368 177.320 176.870 0.136 0.000 1.120 134 L CA 0.416 55.316 54.840 0.099 0.000 0.879 134 L CB 0.096 42.191 42.059 0.059 0.000 1.232 134 L HN 0.638 nan 8.230 nan 0.000 0.454 135 H N 2.589 121.680 119.070 0.035 0.000 2.562 135 H HA 0.428 4.984 4.556 0.000 0.000 0.267 135 H C 0.511 175.883 175.328 0.074 0.000 0.959 135 H CA 0.543 56.636 56.048 0.075 0.000 1.204 135 H CB 0.630 30.468 29.762 0.127 0.000 1.430 135 H HN 0.616 nan 8.280 nan 0.000 0.545 136 G N -0.411 108.463 108.800 0.124 0.000 2.732 136 G HA2 0.615 4.575 3.960 0.000 0.000 0.295 136 G HA3 0.615 4.575 3.960 0.000 0.000 0.295 136 G C -1.354 173.721 174.900 0.292 0.000 1.456 136 G CA -0.034 45.198 45.100 0.220 0.000 1.050 136 G HN 0.370 nan 8.290 nan 0.000 0.525 137 A N 3.744 126.678 122.820 0.191 0.000 2.337 137 A HA 0.984 5.304 4.320 0.000 0.000 0.331 137 A C -2.564 175.063 177.584 0.070 0.000 1.137 137 A CA -1.771 50.322 52.037 0.093 0.000 0.807 137 A CB 1.452 20.324 19.000 -0.213 0.000 1.250 137 A HN 0.479 nan 8.150 nan 0.000 0.468 138 P HA 0.206 nan 4.420 nan 0.000 0.264 138 P C 0.965 178.262 177.300 -0.006 0.000 1.193 138 P CA 1.830 64.707 63.100 -0.372 0.000 0.763 138 P CB 0.671 32.013 31.700 -0.597 0.000 0.810 139 G N 1.810 110.650 108.800 0.066 0.000 2.225 139 G HA2 -0.270 3.690 3.960 0.000 0.000 0.254 139 G HA3 -0.270 3.690 3.960 0.000 0.000 0.254 139 G C 0.184 175.097 174.900 0.022 0.000 0.988 139 G CA 0.339 45.461 45.100 0.037 0.000 0.625 139 G HN 0.958 nan 8.290 nan 0.000 0.527 140 S N -0.907 114.826 115.700 0.055 0.000 3.025 140 S HA -0.084 4.387 4.470 0.000 0.000 0.857 140 S C 1.131 175.702 174.600 -0.048 0.000 0.978 140 S CA 1.521 59.708 58.200 -0.022 0.000 1.339 140 S CB -0.441 62.684 63.200 -0.126 0.000 0.955 140 S HN 1.879 nan 8.310 nan 0.000 0.248 141 Q N 2.675 122.380 119.800 -0.159 0.000 2.403 141 Q HA 0.064 4.404 4.340 0.000 0.000 0.203 141 Q C 0.665 176.554 176.000 -0.184 0.000 0.932 141 Q CA 1.405 57.077 55.803 -0.219 0.000 0.945 141 Q CB -0.237 28.162 28.738 -0.565 0.000 1.045 141 Q HN 0.965 nan 8.270 nan 0.000 0.511 142 N N -1.824 116.691 118.700 -0.308 0.000 1.900 142 N HA 0.120 4.860 4.740 0.000 0.000 0.227 142 N C 0.928 176.011 175.510 -0.711 0.000 1.411 142 N CA 0.461 53.179 53.050 -0.554 0.000 0.780 142 N CB -0.142 37.733 38.487 -1.020 0.000 1.082 142 N HN 0.164 nan 8.380 nan 0.000 0.505 143 G N -0.199 108.183 108.800 -0.698 0.000 2.166 143 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 143 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 143 G C -0.509 174.270 174.900 -0.202 0.000 0.986 143 G CA 0.676 45.338 45.100 -0.731 0.000 0.683 143 G HN 0.284 nan 8.290 nan 0.000 0.527 144 F N 1.037 120.912 119.950 -0.124 0.000 2.371 144 F HA 0.423 4.950 4.527 0.000 0.000 0.329 144 F C 1.605 177.373 175.800 -0.054 0.000 1.107 144 F CA -1.499 56.449 58.000 -0.087 0.000 1.137 144 F CB 0.745 39.691 39.000 -0.088 0.000 1.214 144 F HN 0.114 nan 8.300 nan 0.000 0.536 145 D N 0.070 120.559 120.400 0.149 0.000 2.264 145 D HA -0.211 4.429 4.640 0.000 0.000 0.208 145 D C 1.151 177.546 176.300 0.159 0.000 0.966 145 D CA 1.255 55.311 54.000 0.095 0.000 0.864 145 D CB -0.836 39.962 40.800 -0.002 0.000 0.933 145 D HN 0.499 nan 8.370 nan 0.000 0.499 146 N N 0.826 119.639 118.700 0.189 0.000 2.573 146 N HA -0.147 4.593 4.740 0.000 0.000 0.187 146 N C 1.132 176.837 175.510 0.325 0.000 1.107 146 N CA 1.195 54.404 53.050 0.266 0.000 0.918 146 N CB -0.616 38.010 38.487 0.231 0.000 0.966 146 N HN 0.305 nan 8.380 nan 0.000 0.448 147 S N -2.527 113.322 115.700 0.247 0.000 2.558 147 S HA 0.352 4.822 4.470 0.000 0.000 0.217 147 S C 1.526 176.382 174.600 0.426 0.000 0.975 147 S CA 0.311 58.662 58.200 0.251 0.000 0.912 147 S CB -0.371 62.888 63.200 0.098 0.000 0.776 147 S HN 0.599 nan 8.310 nan 0.000 0.526 148 G N 0.327 109.364 108.800 0.396 0.000 2.279 148 G HA2 -0.200 3.760 3.960 0.000 0.000 0.223 148 G HA3 -0.200 3.760 3.960 0.000 0.000 0.223 148 G C -0.265 174.792 174.900 0.262 0.000 1.015 148 G CA 0.115 45.425 45.100 0.350 0.000 0.621 148 G HN 0.858 nan 8.290 nan 0.000 0.506 149 L N 1.224 122.559 121.223 0.188 0.000 2.518 149 L HA 0.708 5.048 4.340 0.000 0.000 0.262 149 L C 0.171 177.029 176.870 -0.021 0.000 0.982 149 L CA -0.740 54.140 54.840 0.066 0.000 0.873 149 L CB 1.350 43.404 42.059 -0.007 0.000 1.198 149 L HN 0.306 nan 8.230 nan 0.000 0.427 150 R N 3.192 123.687 120.500 -0.008 0.000 2.490 150 R HA 0.290 4.630 4.340 0.000 0.000 0.278 150 R C -0.230 175.991 176.300 -0.131 0.000 1.069 150 R CA 0.242 56.308 56.100 -0.057 0.000 1.080 150 R CB 0.525 30.806 30.300 -0.031 0.000 1.030 150 R HN 0.774 nan 8.270 nan 0.000 0.491 151 D N 0.282 120.563 120.400 -0.198 0.000 3.041 151 D HA -0.154 4.486 4.640 0.000 0.000 0.220 151 D C -1.089 175.042 176.300 -0.281 0.000 1.157 151 D CA 1.166 55.064 54.000 -0.169 0.000 0.876 151 D CB -0.936 39.850 40.800 -0.024 0.000 1.107 151 D HN 0.348 nan 8.370 nan 0.000 0.422 152 S N -1.112 114.252 115.700 -0.560 0.000 2.542 152 S HA 0.631 5.101 4.470 0.000 0.000 0.293 152 S C -0.702 173.477 174.600 -0.701 0.000 1.089 152 S CA -0.563 57.396 58.200 -0.403 0.000 0.961 152 S CB 1.469 64.543 63.200 -0.209 0.000 1.062 152 S HN 0.145 nan 8.310 nan 0.000 0.483 153 Y N 1.385 121.663 120.300 -0.037 0.000 2.558 153 Y HA 0.408 4.958 4.550 0.000 0.000 0.316 153 Y C 0.601 176.494 175.900 -0.011 0.000 0.967 153 Y CA -0.693 57.385 58.100 -0.036 0.000 1.126 153 Y CB 0.086 38.517 38.460 -0.049 0.000 1.155 153 Y HN 0.507 nan 8.280 nan 0.000 0.628 154 N N 0.141 118.886 118.700 0.075 0.000 2.234 154 N HA -0.005 4.735 4.740 0.000 0.000 0.227 154 N C 1.402 176.939 175.510 0.044 0.000 1.151 154 N CA 0.061 53.139 53.050 0.047 0.000 0.865 154 N CB 0.056 38.550 38.487 0.012 0.000 1.066 154 N HN 0.473 nan 8.380 nan 0.000 0.515 155 F N 2.154 122.053 119.950 -0.084 0.000 2.154 155 F HA -0.163 4.364 4.527 0.000 0.000 0.301 155 F C 1.593 177.305 175.800 -0.147 0.000 1.087 155 F CA 1.748 59.667 58.000 -0.136 0.000 1.274 155 F CB 0.128 39.027 39.000 -0.168 0.000 1.009 155 F HN 0.038 nan 8.300 nan 0.000 0.485 156 Q N 0.292 119.878 119.800 -0.356 0.000 2.280 156 Q HA 0.079 4.419 4.340 0.000 0.000 0.202 156 Q C -0.453 175.401 176.000 -0.244 0.000 0.903 156 Q CA -0.227 55.310 55.803 -0.443 0.000 0.948 156 Q CB -0.105 28.457 28.738 -0.292 0.000 1.058 156 Q HN 0.339 nan 8.270 nan 0.000 0.493 157 N N -0.040 118.558 118.700 -0.170 0.000 2.417 157 N HA 0.348 5.088 4.740 0.000 0.000 0.300 157 N C 0.539 175.988 175.510 -0.102 0.000 1.102 157 N CA 0.657 53.643 53.050 -0.105 0.000 0.886 157 N CB 1.576 40.029 38.487 -0.056 0.000 1.203 157 N HN 0.208 nan 8.380 nan 0.000 0.496 158 G N 2.024 110.778 108.800 -0.076 0.000 2.611 158 G HA2 -0.346 3.614 3.960 0.000 0.000 0.301 158 G HA3 -0.346 3.614 3.960 0.000 0.000 0.301 158 G C 0.099 174.954 174.900 -0.076 0.000 1.233 158 G CA 0.963 46.027 45.100 -0.061 0.000 0.993 158 G HN 0.745 nan 8.290 nan 0.000 0.553 159 D N 0.761 121.123 120.400 -0.062 0.000 2.388 159 D HA 0.163 4.803 4.640 0.000 0.000 0.221 159 D C 1.429 177.681 176.300 -0.080 0.000 1.133 159 D CA 0.432 54.395 54.000 -0.061 0.000 0.831 159 D CB -0.260 40.521 40.800 -0.032 0.000 0.962 159 D HN 0.295 nan 8.370 nan 0.000 0.502 160 N N 0.487 119.120 118.700 -0.112 0.000 2.166 160 N HA -0.107 4.633 4.740 0.000 0.000 0.186 160 N C 1.358 176.776 175.510 -0.154 0.000 1.019 160 N CA 1.288 54.268 53.050 -0.117 0.000 0.856 160 N CB -0.277 38.152 38.487 -0.096 0.000 0.993 160 N HN 0.237 nan 8.380 nan 0.000 0.426 161 T N 1.753 116.118 114.554 -0.314 0.000 2.737 161 T HA -0.074 4.276 4.350 0.000 0.000 0.265 161 T C 1.834 176.507 174.700 -0.045 0.000 1.038 161 T CA 0.917 62.796 62.100 -0.369 0.000 1.144 161 T CB -0.046 68.499 68.868 -0.538 0.000 0.866 161 T HN 0.192 nan 8.240 nan 0.000 0.434 162 Q N 0.687 120.463 119.800 -0.040 0.000 2.084 162 Q HA -0.041 4.300 4.340 0.000 0.000 0.202 162 Q C 2.645 178.663 176.000 0.029 0.000 0.978 162 Q CA 0.963 56.778 55.803 0.019 0.000 0.844 162 Q CB -1.011 27.726 28.738 -0.001 0.000 0.898 162 Q HN 0.395 nan 8.270 nan 0.000 0.426 163 V N 1.000 120.915 119.914 0.002 0.000 2.343 163 V HA -0.247 3.873 4.120 0.000 0.000 0.247 163 V C 2.277 178.386 176.094 0.025 0.000 1.051 163 V CA 2.160 64.460 62.300 0.002 0.000 1.036 163 V CB -1.019 30.781 31.823 -0.038 0.000 0.654 163 V HN 0.394 nan 8.190 nan 0.000 0.451 164 T N 0.379 114.971 114.554 0.064 0.000 2.746 164 T HA -0.150 4.200 4.350 0.000 0.000 0.267 164 T C 1.900 176.710 174.700 0.183 0.000 1.039 164 T CA 1.521 63.713 62.100 0.153 0.000 1.142 164 T CB -0.318 68.729 68.868 0.299 0.000 0.866 164 T HN 0.301 nan 8.240 nan 0.000 0.444 165 L N 1.018 122.377 121.223 0.227 0.000 2.083 165 L HA -0.118 4.223 4.340 0.000 0.000 0.209 165 L C 2.624 179.484 176.870 -0.015 0.000 1.083 165 L CA 1.118 56.039 54.840 0.135 0.000 0.752 165 L CB -0.540 41.618 42.059 0.164 0.000 0.899 165 L HN 0.259 nan 8.230 nan 0.000 0.433 166 N N -0.319 118.379 118.700 -0.003 0.000 2.120 166 N HA -0.161 4.579 4.740 0.000 0.000 0.188 166 N C 1.711 177.160 175.510 -0.102 0.000 1.024 166 N CA 1.211 54.238 53.050 -0.039 0.000 0.852 166 N CB -0.042 38.444 38.487 -0.002 0.000 1.003 166 N HN 0.009 nan 8.380 nan 0.000 0.424 167 V N 0.805 120.669 119.914 -0.083 0.000 2.343 167 V HA -0.195 3.925 4.120 0.000 0.000 0.247 167 V C 2.314 178.171 176.094 -0.394 0.000 1.051 167 V CA 1.318 63.523 62.300 -0.158 0.000 1.036 167 V CB -0.580 31.233 31.823 -0.015 0.000 0.654 167 V HN 0.347 nan 8.190 nan 0.000 0.451 168 L N 0.187 121.167 121.223 -0.405 0.000 2.042 168 L HA -0.204 4.136 4.340 0.000 0.000 0.210 168 L C 2.490 178.619 176.870 -1.234 0.000 1.076 168 L CA 1.552 55.900 54.840 -0.820 0.000 0.749 168 L CB -0.745 40.886 42.059 -0.712 0.000 0.893 168 L HN 0.390 nan 8.230 nan 0.000 0.432 169 N N -0.651 117.637 118.700 -0.686 0.000 2.149 169 N HA -0.151 4.589 4.740 0.000 0.000 0.188 169 N C 1.817 177.155 175.510 -0.287 0.000 1.019 169 N CA 1.799 54.623 53.050 -0.378 0.000 0.857 169 N CB -0.484 37.923 38.487 -0.132 0.000 0.997 169 N HN 0.288 nan 8.380 nan 0.000 0.426 170 T N 1.578 115.939 114.554 -0.322 0.000 2.708 170 T HA 0.022 4.372 4.350 0.000 0.000 0.266 170 T C 2.096 176.572 174.700 -0.373 0.000 1.037 170 T CA 0.644 62.572 62.100 -0.286 0.000 1.146 170 T CB -0.143 68.572 68.868 -0.255 0.000 0.865 170 T HN 0.184 nan 8.240 nan 0.000 0.435 171 I N 0.376 120.622 120.570 -0.540 0.000 2.226 171 I HA -0.147 4.023 4.170 0.000 0.000 0.245 171 I C 2.050 178.117 176.117 -0.083 0.000 1.100 171 I CA 1.205 62.282 61.300 -0.371 0.000 1.374 171 I CB -0.382 37.354 38.000 -0.440 0.000 1.057 171 I HN 0.152 nan 8.210 nan 0.000 0.413 172 F N 1.427 121.283 119.950 -0.157 0.000 2.102 172 F HA -0.182 4.345 4.527 0.000 0.000 0.298 172 F C 2.468 178.194 175.800 -0.123 0.000 1.105 172 F CA 1.221 59.149 58.000 -0.120 0.000 1.239 172 F CB -1.138 37.786 39.000 -0.127 0.000 0.991 172 F HN -0.019 nan 8.300 nan 0.000 0.474 173 K N 0.209 120.628 120.400 0.032 0.000 2.097 173 K HA -0.124 4.196 4.320 0.000 0.000 0.205 173 K C 2.032 178.558 176.600 -0.124 0.000 1.050 173 K CA 1.113 57.376 56.287 -0.040 0.000 0.938 173 K CB -0.129 32.336 32.500 -0.059 0.000 0.718 173 K HN 0.220 nan 8.250 nan 0.000 0.442 174 K N -0.274 119.953 120.400 -0.289 0.000 2.062 174 K HA -0.091 4.229 4.320 0.000 0.000 0.205 174 K C 1.287 177.588 176.600 -0.498 0.000 1.051 174 K CA 1.310 57.258 56.287 -0.565 0.000 0.941 174 K CB 0.101 31.912 32.500 -1.149 0.000 0.719 174 K HN 0.184 nan 8.250 nan 0.000 0.440 175 Y N -1.397 118.948 120.300 0.075 0.000 2.500 175 Y HA 0.253 4.803 4.550 0.000 0.000 0.246 175 Y C 1.730 177.695 175.900 0.108 0.000 1.146 175 Y CA -0.326 57.821 58.100 0.078 0.000 1.230 175 Y CB 0.629 39.043 38.460 -0.076 0.000 1.214 175 Y HN 0.014 nan 8.280 nan 0.000 0.526 176 G N -0.262 108.644 108.800 0.177 0.000 3.233 176 G HA2 0.364 4.324 3.960 0.000 0.000 0.234 176 G HA3 0.364 4.324 3.960 0.000 0.000 0.234 176 G C 0.761 175.701 174.900 0.066 0.000 1.137 176 G CA 0.407 45.570 45.100 0.105 0.000 0.763 176 G HN 0.383 nan 8.290 nan 0.000 0.549 177 G N 0.438 109.291 108.800 0.089 0.000 2.671 177 G HA2 0.339 4.299 3.960 0.000 0.000 0.275 177 G HA3 0.339 4.299 3.960 0.000 0.000 0.275 177 G C 0.900 175.832 174.900 0.055 0.000 1.368 177 G CA 0.036 45.164 45.100 0.048 0.000 1.044 177 G HN 0.231 nan 8.290 nan 0.000 0.543 178 N N -0.657 118.052 118.700 0.015 0.000 2.309 178 N HA -0.086 4.654 4.740 0.000 0.000 0.182 178 N C 1.452 176.936 175.510 -0.043 0.000 1.018 178 N CA 1.716 54.765 53.050 -0.001 0.000 0.876 178 N CB -0.059 38.419 38.487 -0.014 0.000 0.972 178 N HN 0.512 nan 8.380 nan 0.000 0.434 179 E N -0.733 119.408 120.200 -0.099 0.000 2.153 179 E HA -0.139 4.211 4.350 0.000 0.000 0.194 179 E C 0.256 176.572 176.600 -0.474 0.000 0.988 179 E CA 1.111 57.322 56.400 -0.315 0.000 0.811 179 E CB -0.155 29.288 29.700 -0.429 0.000 0.746 179 E HN 0.617 nan 8.360 nan 0.000 0.466 180 Y N -0.848 119.483 120.300 0.052 0.000 2.706 180 Y HA 0.194 4.745 4.550 0.000 0.000 0.255 180 Y C 1.456 177.396 175.900 0.068 0.000 1.163 180 Y CA -0.144 57.996 58.100 0.066 0.000 1.174 180 Y CB 0.286 38.813 38.460 0.111 0.000 1.200 180 Y HN 0.022 nan 8.280 nan 0.000 0.544 181 S N -0.927 114.861 115.700 0.146 0.000 2.474 181 S HA -0.166 4.304 4.470 0.000 0.000 0.235 181 S C 1.370 176.047 174.600 0.128 0.000 0.997 181 S CA 1.388 59.666 58.200 0.130 0.000 0.949 181 S CB -0.205 63.048 63.200 0.088 0.000 0.766 181 S HN 0.554 nan 8.310 nan 0.000 0.517 182 D N 0.829 121.297 120.400 0.114 0.000 2.349 182 D HA 0.066 4.706 4.640 0.000 0.000 0.215 182 D C 1.447 177.822 176.300 0.126 0.000 1.016 182 D CA 0.246 54.310 54.000 0.107 0.000 0.870 182 D CB 0.031 40.875 40.800 0.074 0.000 0.917 182 D HN 0.486 nan 8.370 nan 0.000 0.524 183 V N -0.206 119.798 119.914 0.151 0.000 3.058 183 V HA 0.083 4.204 4.120 0.000 0.000 0.233 183 V C 0.843 177.005 176.094 0.114 0.000 1.255 183 V CA -0.062 62.315 62.300 0.127 0.000 1.267 183 V CB 1.031 32.940 31.823 0.143 0.000 1.049 183 V HN -0.053 nan 8.190 nan 0.000 0.486 184 V N 3.874 123.877 119.914 0.149 0.000 2.405 184 V HA 0.209 4.330 4.120 0.000 0.000 0.264 184 V C 0.789 176.999 176.094 0.193 0.000 1.048 184 V CA 0.371 62.757 62.300 0.144 0.000 0.966 184 V CB 0.792 32.697 31.823 0.136 0.000 1.015 184 V HN 0.555 nan 8.190 nan 0.000 0.477 185 I N 2.087 122.814 120.570 0.262 0.000 3.941 185 I HA 0.750 4.920 4.170 0.000 0.000 0.335 185 I C 0.614 176.986 176.117 0.426 0.000 1.402 185 I CA -0.066 61.435 61.300 0.335 0.000 1.112 185 I CB 0.475 38.633 38.000 0.264 0.000 1.043 185 I HN 0.582 nan 8.210 nan 0.000 0.395 186 G N 1.466 110.447 108.800 0.302 0.000 2.473 186 G HA2 0.507 4.467 3.960 0.000 0.000 0.298 186 G HA3 0.507 4.467 3.960 0.000 0.000 0.298 186 G C -1.622 173.228 174.900 -0.084 0.000 1.575 186 G CA -0.642 44.429 45.100 -0.048 0.000 0.846 186 G HN 0.119 nan 8.290 nan 0.000 0.585 187 I N 1.050 121.521 120.570 -0.166 0.000 2.382 187 I HA 0.329 4.499 4.170 0.000 0.000 0.286 187 I C -0.009 175.998 176.117 -0.183 0.000 1.002 187 I CA -0.597 60.657 61.300 -0.076 0.000 1.135 187 I CB 2.139 40.180 38.000 0.069 0.000 1.288 187 I HN 0.575 nan 8.210 nan 0.000 0.448 188 E N 6.145 126.249 120.200 -0.159 0.000 2.130 188 E HA 0.253 4.604 4.350 0.000 0.000 0.284 188 E C 0.565 177.127 176.600 -0.062 0.000 1.018 188 E CA -0.366 55.918 56.400 -0.193 0.000 0.817 188 E CB 1.016 30.650 29.700 -0.111 0.000 1.078 188 E HN 0.639 nan 8.360 nan 0.000 0.396 189 L N 3.978 125.145 121.223 -0.093 0.000 2.093 189 L HA -0.000 4.340 4.340 0.000 0.000 0.208 189 L C 0.471 177.445 176.870 0.174 0.000 1.085 189 L CA 0.657 55.517 54.840 0.033 0.000 0.755 189 L CB -0.130 41.911 42.059 -0.030 0.000 0.904 189 L HN 0.488 nan 8.230 nan 0.000 0.435 190 L N -0.561 120.749 121.223 0.146 0.000 2.641 190 L HA 0.312 4.652 4.340 0.000 0.000 0.261 190 L C -0.785 176.098 176.870 0.023 0.000 0.926 190 L CA -0.391 54.523 54.840 0.123 0.000 0.917 190 L CB 1.311 43.499 42.059 0.215 0.000 1.361 190 L HN -0.115 nan 8.230 nan 0.000 0.417 191 N N 3.442 122.105 118.700 -0.062 0.000 2.497 191 N HA 0.233 4.973 4.740 0.000 0.000 0.271 191 N C -0.408 174.906 175.510 -0.327 0.000 1.142 191 N CA 0.624 53.558 53.050 -0.194 0.000 0.965 191 N CB 0.499 38.796 38.487 -0.316 0.000 1.077 191 N HN 0.644 nan 8.380 nan 0.000 0.462 192 E N 0.058 119.846 120.200 -0.688 0.000 2.228 192 E HA -0.189 4.162 4.350 0.000 0.000 0.213 192 E C -2.185 174.379 176.600 -0.059 0.000 1.282 192 E CA 0.039 56.107 56.400 -0.554 0.000 0.707 192 E CB -1.201 28.409 29.700 -0.151 0.000 1.150 192 E HN 0.587 nan 8.360 nan 0.000 0.362 193 P HA -0.017 nan 4.420 nan 0.000 0.271 193 P C -0.108 177.326 177.300 0.222 0.000 1.220 193 P CA -0.263 62.852 63.100 0.026 0.000 0.768 193 P CB 0.656 32.372 31.700 0.027 0.000 0.848 194 L N 4.574 125.888 121.223 0.152 0.000 2.395 194 L HA 0.259 4.599 4.340 0.000 0.000 0.268 194 L C 1.705 178.675 176.870 0.166 0.000 1.223 194 L CA 0.380 55.341 54.840 0.201 0.000 1.093 194 L CB -0.824 41.215 42.059 -0.033 0.000 1.349 194 L HN 0.564 nan 8.230 nan 0.000 0.427 195 G N 4.475 113.432 108.800 0.261 0.000 2.574 195 G HA2 -0.278 3.682 3.960 0.000 0.000 0.220 195 G HA3 -0.278 3.682 3.960 0.000 0.000 0.220 195 G C -0.700 174.228 174.900 0.047 0.000 1.173 195 G CA 1.006 46.185 45.100 0.132 0.000 0.772 195 G HN 0.610 nan 8.290 nan 0.000 0.585 196 P HA -0.051 nan 4.420 nan 0.000 0.218 196 P C 1.828 179.103 177.300 -0.042 0.000 1.146 196 P CA 1.687 64.778 63.100 -0.015 0.000 0.813 196 P CB -0.141 31.544 31.700 -0.026 0.000 0.778 197 V N -5.731 114.153 119.914 -0.049 0.000 3.578 197 V HA 0.251 4.371 4.120 0.000 0.000 0.290 197 V C 0.513 176.582 176.094 -0.042 0.000 1.376 197 V CA 0.134 62.381 62.300 -0.088 0.000 1.083 197 V CB -0.701 31.005 31.823 -0.196 0.000 0.911 197 V HN -0.140 nan 8.190 nan 0.000 0.433 198 L N 1.064 122.284 121.223 -0.005 0.000 2.332 198 L HA 0.537 4.878 4.340 0.000 0.000 0.269 198 L C 0.147 177.013 176.870 -0.008 0.000 1.016 198 L CA -0.659 54.188 54.840 0.011 0.000 0.809 198 L CB 1.208 43.298 42.059 0.051 0.000 1.280 198 L HN 0.103 nan 8.230 nan 0.000 0.447 199 N N 1.871 120.561 118.700 -0.017 0.000 2.402 199 N HA 0.070 4.810 4.740 0.000 0.000 0.252 199 N C 0.530 176.031 175.510 -0.015 0.000 1.118 199 N CA -0.157 52.880 53.050 -0.022 0.000 0.945 199 N CB 1.036 39.503 38.487 -0.034 0.000 1.147 199 N HN 0.563 nan 8.380 nan 0.000 0.495 200 M N 1.736 121.330 119.600 -0.009 0.000 2.319 200 M HA -0.080 4.400 4.480 0.000 0.000 0.265 200 M C 0.699 176.997 176.300 -0.004 0.000 1.068 200 M CA 0.890 56.187 55.300 -0.004 0.000 1.118 200 M CB -0.472 32.125 32.600 -0.004 0.000 1.395 200 M HN 0.455 nan 8.290 nan 0.000 0.435 201 D N 0.623 121.022 120.400 -0.001 0.000 2.117 201 D HA -0.114 4.526 4.640 0.000 0.000 0.198 201 D C 1.979 178.292 176.300 0.022 0.000 0.982 201 D CA 1.158 55.165 54.000 0.011 0.000 0.828 201 D CB -0.063 40.744 40.800 0.012 0.000 0.967 201 D HN 0.362 nan 8.370 nan 0.000 0.464 202 K N 0.019 120.420 120.400 0.001 0.000 2.103 202 K HA -0.068 4.252 4.320 0.000 0.000 0.204 202 K C 2.016 178.622 176.600 0.011 0.000 1.052 202 K CA 0.195 56.480 56.287 -0.004 0.000 0.945 202 K CB -0.061 32.406 32.500 -0.054 0.000 0.722 202 K HN 0.014 nan 8.250 nan 0.000 0.443 203 L N 2.044 123.253 121.223 -0.023 0.000 2.046 203 L HA -0.173 4.167 4.340 0.000 0.000 0.208 203 L C 1.765 178.541 176.870 -0.158 0.000 1.077 203 L CA 1.838 56.622 54.840 -0.093 0.000 0.747 203 L CB -0.192 41.788 42.059 -0.133 0.000 0.896 203 L HN -0.017 nan 8.230 nan 0.000 0.432 204 K N -1.102 119.274 120.400 -0.040 0.000 2.057 204 K HA -0.234 4.086 4.320 0.000 0.000 0.207 204 K C 2.161 178.951 176.600 0.315 0.000 1.049 204 K CA 1.470 57.805 56.287 0.079 0.000 0.931 204 K CB -0.194 32.287 32.500 -0.032 0.000 0.714 204 K HN 0.267 nan 8.250 nan 0.000 0.440 205 Q N 0.613 120.542 119.800 0.214 0.000 2.084 205 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 205 Q C 1.759 177.912 176.000 0.256 0.000 0.978 205 Q CA 1.533 57.469 55.803 0.221 0.000 0.844 205 Q CB -0.356 28.468 28.738 0.143 0.000 0.898 205 Q HN 0.330 nan 8.270 nan 0.000 0.426 206 F N -0.365 119.644 119.950 0.099 0.000 2.102 206 F HA -0.193 4.334 4.527 0.000 0.000 0.298 206 F C 1.453 177.440 175.800 0.312 0.000 1.105 206 F CA 1.268 59.353 58.000 0.142 0.000 1.239 206 F CB -0.402 38.654 39.000 0.094 0.000 0.991 206 F HN 0.095 nan 8.300 nan 0.000 0.474 207 F N 0.166 120.170 119.950 0.091 0.000 2.134 207 F HA -0.164 4.363 4.527 0.000 0.000 0.299 207 F C 2.295 178.124 175.800 0.048 0.000 1.097 207 F CA 1.102 59.108 58.000 0.010 0.000 1.264 207 F CB -1.569 37.603 39.000 0.286 0.000 1.001 207 F HN 0.101 nan 8.300 nan 0.000 0.479 208 L N 0.463 121.910 121.223 0.372 0.000 2.017 208 L HA -0.198 4.142 4.340 0.000 0.000 0.208 208 L C 1.982 178.933 176.870 0.135 0.000 1.073 208 L CA 1.889 56.842 54.840 0.188 0.000 0.745 208 L CB -1.072 41.102 42.059 0.191 0.000 0.894 208 L HN -0.033 nan 8.230 nan 0.000 0.432 209 D N -0.571 119.894 120.400 0.108 0.000 2.117 209 D HA -0.135 4.506 4.640 0.000 0.000 0.197 209 D C 2.108 178.430 176.300 0.037 0.000 0.987 209 D CA 1.398 55.440 54.000 0.070 0.000 0.829 209 D CB -0.527 40.322 40.800 0.081 0.000 0.961 209 D HN 0.495 nan 8.370 nan 0.000 0.460 210 G N -0.284 108.497 108.800 -0.032 0.000 2.421 210 G HA2 -0.314 3.646 3.960 0.000 0.000 0.216 210 G HA3 -0.314 3.646 3.960 0.000 0.000 0.216 210 G C 1.620 176.498 174.900 -0.036 0.000 1.171 210 G CA 0.781 45.894 45.100 0.023 0.000 0.775 210 G HN 0.315 nan 8.290 nan 0.000 0.543 211 Y N 2.084 122.284 120.300 -0.167 0.000 2.097 211 Y HA -0.190 4.360 4.550 0.000 0.000 0.282 211 Y C 2.740 178.489 175.900 -0.251 0.000 1.152 211 Y CA 2.221 60.162 58.100 -0.265 0.000 1.136 211 Y CB -0.263 38.044 38.460 -0.255 0.000 0.975 211 Y HN 0.129 nan 8.280 nan 0.000 0.498 212 N N -0.324 118.339 118.700 -0.062 0.000 2.120 212 N HA -0.203 4.538 4.740 0.000 0.000 0.188 212 N C 2.181 177.586 175.510 -0.176 0.000 1.024 212 N CA 1.446 54.436 53.050 -0.099 0.000 0.852 212 N CB -0.820 37.694 38.487 0.045 0.000 1.003 212 N HN 0.386 nan 8.380 nan 0.000 0.424 213 S N 0.702 116.341 115.700 -0.102 0.000 2.359 213 S HA -0.105 4.365 4.470 0.000 0.000 0.224 213 S C 1.879 176.366 174.600 -0.188 0.000 1.035 213 S CA 0.825 59.003 58.200 -0.035 0.000 1.018 213 S CB -0.360 62.941 63.200 0.169 0.000 0.876 213 S HN 0.235 nan 8.310 nan 0.000 0.448 214 L N 2.186 123.057 121.223 -0.587 0.000 1.994 214 L HA 0.009 4.349 4.340 0.000 0.000 0.208 214 L C 2.484 179.017 176.870 -0.561 0.000 1.071 214 L CA 1.823 56.093 54.840 -0.950 0.000 0.745 214 L CB -0.753 40.431 42.059 -1.458 0.000 0.892 214 L HN 0.178 nan 8.230 nan 0.000 0.431 215 R N -0.379 119.766 120.500 -0.592 0.000 2.096 215 R HA -0.133 4.207 4.340 0.000 0.000 0.235 215 R C 2.174 178.342 176.300 -0.220 0.000 1.127 215 R CA 1.488 57.324 56.100 -0.440 0.000 0.968 215 R CB -0.652 29.324 30.300 -0.539 0.000 0.861 215 R HN 0.619 nan 8.270 nan 0.000 0.440 216 Q N -0.143 119.545 119.800 -0.186 0.000 2.291 216 Q HA -0.101 4.239 4.340 0.000 0.000 0.206 216 Q C 1.679 177.638 176.000 -0.068 0.000 0.976 216 Q CA 1.834 57.583 55.803 -0.090 0.000 0.875 216 Q CB -0.128 28.574 28.738 -0.060 0.000 0.927 216 Q HN 0.464 nan 8.270 nan 0.000 0.450 217 T N -3.798 110.701 114.554 -0.092 0.000 3.160 217 T HA 0.161 4.512 4.350 0.000 0.000 0.257 217 T C 1.344 176.014 174.700 -0.052 0.000 1.147 217 T CA 0.574 62.639 62.100 -0.058 0.000 1.064 217 T CB 0.264 69.102 68.868 -0.050 0.000 0.949 217 T HN 0.430 nan 8.240 nan 0.000 0.526 218 G N 0.659 109.424 108.800 -0.059 0.000 2.157 218 G HA2 -0.249 3.711 3.960 0.000 0.000 0.248 218 G HA3 -0.249 3.711 3.960 0.000 0.000 0.248 218 G C 0.154 175.036 174.900 -0.030 0.000 0.979 218 G CA 0.227 45.311 45.100 -0.026 0.000 0.650 218 G HN 0.947 nan 8.290 nan 0.000 0.529 219 S N -0.399 115.245 115.700 -0.094 0.000 2.565 219 S HA 0.492 4.963 4.470 0.000 0.000 0.276 219 S C 1.496 176.025 174.600 -0.118 0.000 1.326 219 S CA 0.370 58.507 58.200 -0.106 0.000 1.045 219 S CB 1.474 64.564 63.200 -0.184 0.000 0.918 219 S HN 1.559 nan 8.310 nan 0.000 0.505 220 V N 2.163 122.060 119.914 -0.029 0.000 3.483 220 V HA 0.341 4.461 4.120 0.000 0.000 0.301 220 V C 0.544 176.606 176.094 -0.054 0.000 1.389 220 V CA -0.321 61.993 62.300 0.024 0.000 1.101 220 V CB -0.711 31.278 31.823 0.276 0.000 0.971 220 V HN 0.741 nan 8.190 nan 0.000 0.434 221 T N 4.329 118.826 114.554 -0.095 0.000 2.902 221 T HA 0.251 4.601 4.350 0.000 0.000 0.301 221 T C -2.349 172.263 174.700 -0.147 0.000 1.012 221 T CA -0.087 61.978 62.100 -0.058 0.000 1.151 221 T CB 0.634 69.467 68.868 -0.059 0.000 0.946 221 T HN 0.356 nan 8.240 nan 0.000 0.542 222 P HA 0.125 nan 4.420 nan 0.000 0.265 222 P C -0.673 176.491 177.300 -0.227 0.000 1.193 222 P CA -0.251 62.786 63.100 -0.105 0.000 0.765 222 P CB 0.368 32.075 31.700 0.011 0.000 0.823 223 V N 5.467 125.216 119.914 -0.274 0.000 2.432 223 V HA 0.210 4.330 4.120 0.000 0.000 0.275 223 V C 0.374 176.228 176.094 -0.400 0.000 1.043 223 V CA -0.325 61.786 62.300 -0.313 0.000 0.925 223 V CB 0.726 32.410 31.823 -0.232 0.000 0.985 223 V HN 0.347 nan 8.190 nan 0.000 0.466 224 I N 6.654 126.923 120.570 -0.502 0.000 2.339 224 I HA 0.466 4.636 4.170 0.000 0.000 0.290 224 I C 0.004 175.765 176.117 -0.594 0.000 0.994 224 I CA -0.492 60.424 61.300 -0.640 0.000 1.191 224 I CB 1.325 38.720 38.000 -1.009 0.000 1.343 224 I HN 0.573 nan 8.210 nan 0.000 0.458 225 I N 3.053 123.218 120.570 -0.676 0.000 2.378 225 I HA 0.459 4.629 4.170 0.000 0.000 0.291 225 I C 0.227 175.908 176.117 -0.727 0.000 0.992 225 I CA -0.584 60.180 61.300 -0.893 0.000 1.154 225 I CB 1.752 38.983 38.000 -1.281 0.000 1.315 225 I HN 0.519 nan 8.210 nan 0.000 0.448 226 H N 5.833 124.536 119.070 -0.611 0.000 2.707 226 H HA 0.034 4.590 4.556 0.000 0.000 0.359 226 H C 0.142 175.157 175.328 -0.522 0.000 1.113 226 H CA 0.346 56.095 56.048 -0.499 0.000 1.422 226 H CB 1.643 31.172 29.762 -0.388 0.000 1.443 226 H HN 0.929 nan 8.280 nan 0.000 0.591 227 D N 2.981 122.581 120.400 -1.333 0.000 2.371 227 D HA -0.045 4.595 4.640 0.000 0.000 0.221 227 D C 1.107 177.341 176.300 -0.110 0.000 0.986 227 D CA 0.681 54.315 54.000 -0.611 0.000 0.899 227 D CB -0.370 40.251 40.800 -0.298 0.000 0.902 227 D HN 0.682 nan 8.370 nan 0.000 0.530 228 A N -0.889 121.777 122.820 -0.258 0.000 2.798 228 A HA -0.231 4.089 4.320 0.000 0.000 0.282 228 A C 0.826 178.501 177.584 0.152 0.000 1.464 228 A CA 0.781 52.881 52.037 0.105 0.000 0.844 228 A CB -2.776 16.423 19.000 0.331 0.000 1.006 228 A HN 0.512 nan 8.150 nan 0.000 0.577 229 F N -3.543 116.465 119.950 0.096 0.000 3.057 229 F HA -0.249 4.278 4.527 0.000 0.000 0.287 229 F C 0.908 176.703 175.800 -0.009 0.000 0.834 229 F CA 1.332 59.373 58.000 0.068 0.000 1.147 229 F CB -2.064 37.008 39.000 0.121 0.000 1.245 229 F HN 0.634 nan 8.300 nan 0.000 0.509 230 Q N 0.674 120.500 119.800 0.043 0.000 2.317 230 Q HA 0.587 4.927 4.340 0.000 0.000 0.229 230 Q C 0.715 176.705 176.000 -0.017 0.000 0.984 230 Q CA -0.210 55.516 55.803 -0.129 0.000 0.911 230 Q CB 1.264 29.660 28.738 -0.570 0.000 1.217 230 Q HN 0.262 nan 8.270 nan 0.000 0.501 231 V N -1.268 118.654 119.914 0.012 0.000 2.999 231 V HA 0.101 4.221 4.120 0.000 0.000 0.307 231 V C 0.276 176.477 176.094 0.178 0.000 1.084 231 V CA -0.562 61.799 62.300 0.102 0.000 1.155 231 V CB -0.346 31.572 31.823 0.158 0.000 0.975 231 V HN 0.462 nan 8.190 nan 0.000 0.490 232 F N 3.094 123.166 119.950 0.203 0.000 2.629 232 F HA 0.440 4.968 4.527 0.000 0.000 0.377 232 F C 1.693 177.636 175.800 0.239 0.000 1.101 232 F CA 1.849 59.977 58.000 0.213 0.000 1.301 232 F CB 0.010 39.115 39.000 0.176 0.000 1.062 232 F HN 1.139 nan 8.300 nan 0.000 0.583 233 G N 2.429 111.534 108.800 0.509 0.000 2.199 233 G HA2 -0.419 3.541 3.960 0.000 0.000 0.254 233 G HA3 -0.419 3.541 3.960 0.000 0.000 0.254 233 G C 0.974 176.032 174.900 0.263 0.000 0.982 233 G CA 0.397 45.709 45.100 0.352 0.000 0.632 233 G HN 0.750 nan 8.290 nan 0.000 0.529 234 Y N 0.101 120.466 120.300 0.109 0.000 2.207 234 Y HA 0.004 4.554 4.550 0.000 0.000 0.287 234 Y C 2.184 177.935 175.900 -0.249 0.000 1.156 234 Y CA 2.469 60.477 58.100 -0.153 0.000 1.182 234 Y CB -0.134 38.117 38.460 -0.347 0.000 0.979 234 Y HN 0.382 nan 8.280 nan 0.000 0.521 235 W N 0.264 121.722 121.300 0.262 0.000 3.353 235 W HA 0.115 4.775 4.660 0.000 0.000 0.304 235 W C 1.623 178.321 176.519 0.298 0.000 1.273 235 W CA -0.133 57.355 57.345 0.239 0.000 1.773 235 W CB -0.244 29.368 29.460 0.253 0.000 1.095 235 W HN -0.030 nan 8.180 nan 0.000 0.676 236 N N 1.367 120.263 118.700 0.326 0.000 2.149 236 N HA -0.178 4.562 4.740 0.000 0.000 0.188 236 N C 1.323 176.905 175.510 0.120 0.000 1.019 236 N CA 1.562 54.733 53.050 0.201 0.000 0.857 236 N CB -0.553 37.999 38.487 0.109 0.000 0.997 236 N HN 0.292 nan 8.380 nan 0.000 0.426 237 N N -0.494 118.281 118.700 0.125 0.000 2.268 237 N HA -0.025 4.715 4.740 0.000 0.000 0.204 237 N C -0.670 174.965 175.510 0.207 0.000 1.124 237 N CA -0.262 52.843 53.050 0.092 0.000 0.838 237 N CB -0.429 38.067 38.487 0.016 0.000 0.994 237 N HN 0.054 nan 8.380 nan 0.000 0.489 238 F N 1.212 121.265 119.950 0.172 0.000 2.495 238 F HA 0.467 4.994 4.527 0.000 0.000 0.327 238 F C 0.277 176.199 175.800 0.204 0.000 1.103 238 F CA -1.366 56.755 58.000 0.202 0.000 0.949 238 F CB 0.935 40.159 39.000 0.373 0.000 1.142 238 F HN -0.031 nan 8.300 nan 0.000 0.457 239 L N 4.101 124.984 121.223 -0.567 0.000 3.664 239 L HA -0.211 4.129 4.340 0.000 0.000 0.560 239 L C -0.308 176.470 176.870 -0.154 0.000 1.285 239 L CA 0.740 55.247 54.840 -0.555 0.000 0.864 239 L CB -1.821 39.805 42.059 -0.722 0.000 1.512 239 L HN 0.833 nan 8.230 nan 0.000 0.853 240 T N -4.276 110.193 114.554 -0.142 0.000 2.940 240 T HA 0.576 4.926 4.350 0.000 0.000 0.288 240 T C 1.072 175.719 174.700 -0.088 0.000 1.033 240 T CA -0.509 61.537 62.100 -0.090 0.000 1.033 240 T CB 2.408 71.225 68.868 -0.085 0.000 1.079 240 T HN -0.071 nan 8.240 nan 0.000 0.496 241 V N 1.807 121.672 119.914 -0.082 0.000 2.490 241 V HA -0.114 4.006 4.120 0.000 0.000 0.250 241 V C 3.040 179.111 176.094 -0.039 0.000 1.061 241 V CA 2.336 64.611 62.300 -0.042 0.000 1.064 241 V CB -1.441 30.341 31.823 -0.068 0.000 0.670 241 V HN 1.092 nan 8.190 nan 0.000 0.461 242 A N -0.391 122.397 122.820 -0.053 0.000 2.032 242 A HA -0.242 4.078 4.320 0.000 0.000 0.221 242 A C 1.938 179.502 177.584 -0.032 0.000 1.165 242 A CA 1.883 53.896 52.037 -0.041 0.000 0.645 242 A CB -0.345 18.630 19.000 -0.042 0.000 0.807 242 A HN 0.677 nan 8.150 nan 0.000 0.453 243 E N -1.644 118.532 120.200 -0.041 0.000 2.465 243 E HA 0.345 4.695 4.350 0.000 0.000 0.195 243 E C 0.838 177.429 176.600 -0.015 0.000 1.028 243 E CA 0.140 56.517 56.400 -0.038 0.000 0.899 243 E CB 0.054 29.712 29.700 -0.070 0.000 1.032 243 E HN 0.673 nan 8.360 nan 0.000 0.468 244 G N 1.973 110.783 108.800 0.017 0.000 2.160 244 G HA2 -0.333 3.627 3.960 0.000 0.000 0.251 244 G HA3 -0.333 3.627 3.960 0.000 0.000 0.251 244 G C -0.055 174.975 174.900 0.216 0.000 1.008 244 G CA 0.139 45.296 45.100 0.095 0.000 0.724 244 G HN 0.281 nan 8.290 nan 0.000 0.514 245 Q N -0.195 119.648 119.800 0.072 0.000 2.307 245 Q HA 0.650 4.990 4.340 0.000 0.000 0.262 245 Q C 0.168 176.189 176.000 0.035 0.000 0.961 245 Q CA -0.811 54.935 55.803 -0.095 0.000 0.882 245 Q CB 1.566 29.959 28.738 -0.575 0.000 1.264 245 Q HN 0.593 nan 8.270 nan 0.000 0.446 246 W N 1.182 122.489 121.300 0.012 0.000 3.118 246 W HA 0.473 5.133 4.660 0.000 0.000 0.328 246 W C -0.911 175.666 176.519 0.097 0.000 1.239 246 W CA -1.154 56.197 57.345 0.009 0.000 1.176 246 W CB 0.522 29.991 29.460 0.016 0.000 1.433 246 W HN 0.624 nan 8.180 nan 0.000 0.562 247 N N 0.551 119.356 118.700 0.174 0.000 2.726 247 N HA -0.152 4.588 4.740 0.000 0.000 0.253 247 N C -1.375 174.118 175.510 -0.028 0.000 1.059 247 N CA 0.696 53.833 53.050 0.144 0.000 0.701 247 N CB -1.319 37.172 38.487 0.006 0.000 0.899 247 N HN 0.401 nan 8.380 nan 0.000 0.548 248 V N 0.352 120.244 119.914 -0.036 0.000 2.540 248 V HA 0.690 4.811 4.120 0.000 0.000 0.302 248 V C 0.276 176.295 176.094 -0.126 0.000 1.035 248 V CA -0.762 61.439 62.300 -0.166 0.000 0.873 248 V CB 2.445 34.108 31.823 -0.266 0.000 0.992 248 V HN 0.004 nan 8.190 nan 0.000 0.428 249 V N 4.767 124.532 119.914 -0.250 0.000 2.656 249 V HA 0.523 4.643 4.120 0.000 0.000 0.307 249 V C -0.379 175.515 176.094 -0.334 0.000 1.051 249 V CA -0.747 61.437 62.300 -0.195 0.000 0.893 249 V CB 2.273 33.941 31.823 -0.259 0.000 0.999 249 V HN 0.582 nan 8.190 nan 0.000 0.426 250 V N 2.737 122.495 119.914 -0.261 0.000 2.439 250 V HA 0.381 4.501 4.120 0.000 0.000 0.282 250 V C -0.365 175.505 176.094 -0.374 0.000 1.039 250 V CA -0.327 61.720 62.300 -0.423 0.000 0.913 250 V CB 1.749 33.331 31.823 -0.401 0.000 0.983 250 V HN 0.963 nan 8.190 nan 0.000 0.460 251 D N 3.212 123.359 120.400 -0.422 0.000 2.329 251 D HA 0.251 4.891 4.640 0.000 0.000 0.232 251 D C -0.447 175.617 176.300 -0.393 0.000 1.088 251 D CA -0.259 53.637 54.000 -0.172 0.000 0.835 251 D CB 0.450 41.280 40.800 0.050 0.000 1.078 251 D HN 0.521 nan 8.370 nan 0.000 0.495 252 H N 3.027 122.029 119.070 -0.114 0.000 2.467 252 H HA 0.302 4.858 4.556 0.000 0.000 0.326 252 H C -0.173 174.994 175.328 -0.269 0.000 1.094 252 H CA -0.250 55.584 56.048 -0.357 0.000 1.253 252 H CB 0.847 30.392 29.762 -0.361 0.000 1.439 252 H HN 0.517 nan 8.280 nan 0.000 0.479 253 H N 2.556 121.421 119.070 -0.341 0.000 2.457 253 H HA 0.298 4.854 4.556 0.000 0.000 0.335 253 H C -0.219 174.746 175.328 -0.606 0.000 1.115 253 H CA -0.693 55.161 56.048 -0.322 0.000 1.219 253 H CB 1.407 31.174 29.762 0.008 0.000 1.471 253 H HN 0.523 nan 8.280 nan 0.000 0.491 254 H N 3.193 122.038 119.070 -0.375 0.000 2.823 254 H HA 0.197 4.754 4.556 0.000 0.000 0.332 254 H C -1.213 173.884 175.328 -0.385 0.000 0.980 254 H CA -0.413 55.279 56.048 -0.592 0.000 1.286 254 H CB 0.713 29.728 29.762 -1.244 0.000 1.541 254 H HN 0.616 nan 8.280 nan 0.000 0.521 255 Y N 0.303 120.880 120.300 0.462 0.000 2.581 255 Y HA 0.267 4.817 4.550 0.000 0.000 0.345 255 Y C 0.571 176.852 175.900 0.635 0.000 1.036 255 Y CA -0.755 57.689 58.100 0.573 0.000 1.042 255 Y CB 1.939 40.744 38.460 0.575 0.000 1.289 255 Y HN 0.425 nan 8.280 nan 0.000 0.471 256 Q N 1.247 121.457 119.800 0.684 0.000 2.158 256 Q HA 0.275 4.615 4.340 0.000 0.000 0.306 256 Q C 0.042 176.202 176.000 0.267 0.000 0.878 256 Q CA -0.034 56.078 55.803 0.514 0.000 1.136 256 Q CB 1.006 30.082 28.738 0.562 0.000 1.253 256 Q HN 0.630 nan 8.270 nan 0.000 0.441 257 V N -4.467 115.486 119.914 0.066 0.000 3.382 257 V HA 0.307 4.427 4.120 0.000 0.000 0.296 257 V C 0.351 176.257 176.094 -0.313 0.000 1.529 257 V CA -0.014 62.166 62.300 -0.200 0.000 1.048 257 V CB -0.145 31.452 31.823 -0.376 0.000 0.878 257 V HN 0.144 nan 8.190 nan 0.000 0.442 258 F N 2.903 122.970 119.950 0.195 0.000 2.668 258 F HA 0.670 5.197 4.527 0.000 0.000 0.297 258 F C 0.920 176.796 175.800 0.126 0.000 1.124 258 F CA 0.044 58.122 58.000 0.130 0.000 1.353 258 F CB 0.278 39.325 39.000 0.078 0.000 0.992 258 F HN 0.403 nan 8.300 nan 0.000 0.524 259 S N -2.410 113.430 115.700 0.233 0.000 2.565 259 S HA 0.573 5.043 4.470 0.000 0.000 0.269 259 S C 0.814 175.490 174.600 0.127 0.000 1.153 259 S CA -0.378 57.924 58.200 0.170 0.000 0.835 259 S CB 1.122 64.417 63.200 0.158 0.000 1.122 259 S HN 0.095 nan 8.310 nan 0.000 0.462 260 G N 1.052 109.907 108.800 0.091 0.000 2.440 260 G HA2 0.044 4.004 3.960 0.000 0.000 0.218 260 G HA3 0.044 4.004 3.960 0.000 0.000 0.218 260 G C 1.332 176.263 174.900 0.052 0.000 1.154 260 G CA 0.950 46.087 45.100 0.061 0.000 0.767 260 G HN 1.277 nan 8.290 nan 0.000 0.552 261 G N 0.566 109.399 108.800 0.055 0.000 2.440 261 G HA2 -0.166 3.794 3.960 0.000 0.000 0.218 261 G HA3 -0.166 3.794 3.960 0.000 0.000 0.218 261 G C 1.650 176.574 174.900 0.040 0.000 1.154 261 G CA 1.197 46.322 45.100 0.041 0.000 0.767 261 G HN 0.536 nan 8.290 nan 0.000 0.552 262 E N -0.121 120.132 120.200 0.088 0.000 2.072 262 E HA 0.032 4.382 4.350 0.000 0.000 0.191 262 E C 2.561 179.229 176.600 0.113 0.000 0.985 262 E CA 0.366 56.833 56.400 0.112 0.000 0.801 262 E CB -0.161 29.666 29.700 0.212 0.000 0.750 262 E HN 0.370 nan 8.360 nan 0.000 0.452 263 L N 0.603 121.904 121.223 0.130 0.000 2.141 263 L HA -0.120 4.220 4.340 0.000 0.000 0.209 263 L C 2.141 179.080 176.870 0.116 0.000 1.094 263 L CA 0.695 55.636 54.840 0.169 0.000 0.763 263 L CB -0.041 42.123 42.059 0.176 0.000 0.908 263 L HN 0.023 nan 8.230 nan 0.000 0.437 264 S N -0.965 114.750 115.700 0.024 0.000 2.562 264 S HA 0.055 4.525 4.470 0.000 0.000 0.221 264 S C 0.738 175.290 174.600 -0.080 0.000 0.975 264 S CA 0.030 58.214 58.200 -0.027 0.000 0.918 264 S CB -0.186 62.993 63.200 -0.036 0.000 0.772 264 S HN 0.295 nan 8.310 nan 0.000 0.531 265 R N 3.217 123.606 120.500 -0.185 0.000 2.623 265 R HA 0.099 4.439 4.340 0.000 0.000 0.271 265 R C 0.362 176.500 176.300 -0.270 0.000 1.043 265 R CA -0.270 55.623 56.100 -0.345 0.000 1.083 265 R CB 0.150 30.016 30.300 -0.723 0.000 0.974 265 R HN 0.375 nan 8.270 nan 0.000 0.436 266 N N 1.859 120.455 118.700 -0.173 0.000 2.354 266 N HA -0.075 4.665 4.740 0.000 0.000 0.246 266 N C 0.752 176.226 175.510 -0.060 0.000 1.285 266 N CA -0.325 52.674 53.050 -0.084 0.000 0.925 266 N CB 0.379 38.825 38.487 -0.068 0.000 1.174 266 N HN 0.532 nan 8.380 nan 0.000 0.478 267 I N -0.036 120.525 120.570 -0.015 0.000 2.286 267 I HA -0.224 3.946 4.170 0.000 0.000 0.248 267 I C 1.286 177.369 176.117 -0.057 0.000 1.115 267 I CA 1.367 62.653 61.300 -0.023 0.000 1.392 267 I CB -0.717 37.224 38.000 -0.098 0.000 1.065 267 I HN 0.501 nan 8.210 nan 0.000 0.418 268 N N 0.824 119.479 118.700 -0.075 0.000 2.166 268 N HA -0.172 4.568 4.740 0.000 0.000 0.186 268 N C 1.467 176.923 175.510 -0.089 0.000 1.019 268 N CA 1.626 54.628 53.050 -0.081 0.000 0.856 268 N CB -0.474 37.970 38.487 -0.072 0.000 0.993 268 N HN 0.414 nan 8.380 nan 0.000 0.426 269 D N -0.132 120.198 120.400 -0.116 0.000 2.183 269 D HA -0.075 4.565 4.640 0.000 0.000 0.203 269 D C 1.778 177.976 176.300 -0.170 0.000 0.969 269 D CA 0.727 54.638 54.000 -0.148 0.000 0.842 269 D CB -0.291 40.401 40.800 -0.179 0.000 0.957 269 D HN 0.365 nan 8.370 nan 0.000 0.484 270 H N 0.335 119.311 119.070 -0.156 0.000 2.352 270 H HA -0.030 4.526 4.556 0.000 0.000 0.299 270 H C 2.361 177.600 175.328 -0.147 0.000 1.097 270 H CA 0.763 56.693 56.048 -0.197 0.000 1.311 270 H CB -0.141 29.393 29.762 -0.379 0.000 1.377 270 H HN 0.216 nan 8.280 nan 0.000 0.504 271 I N 0.064 120.634 120.570 0.000 0.000 2.252 271 I HA -0.225 3.945 4.170 0.000 0.000 0.245 271 I C 2.510 178.547 176.117 -0.132 0.000 1.102 271 I CA 0.811 62.082 61.300 -0.050 0.000 1.385 271 I CB -0.170 37.785 38.000 -0.075 0.000 1.064 271 I HN 0.061 nan 8.210 nan 0.000 0.414 272 S N 0.364 115.990 115.700 -0.123 0.000 2.370 272 S HA -0.159 4.311 4.470 0.000 0.000 0.226 272 S C 2.118 176.615 174.600 -0.172 0.000 1.033 272 S CA 1.334 59.461 58.200 -0.122 0.000 1.011 272 S CB -0.321 62.824 63.200 -0.093 0.000 0.852 272 S HN 0.222 nan 8.310 nan 0.000 0.457 273 V N 1.988 121.760 119.914 -0.236 0.000 2.295 273 V HA -0.232 3.888 4.120 0.000 0.000 0.246 273 V C 2.643 178.207 176.094 -0.883 0.000 1.049 273 V CA 1.738 63.792 62.300 -0.410 0.000 1.024 273 V CB -1.260 30.363 31.823 -0.333 0.000 0.648 273 V HN 0.548 nan 8.190 nan 0.000 0.447 274 A N -0.868 121.446 122.820 -0.844 0.000 1.883 274 A HA -0.283 4.038 4.320 0.000 0.000 0.217 274 A C 2.373 179.730 177.584 -0.379 0.000 1.186 274 A CA 2.362 53.881 52.037 -0.863 0.000 0.624 274 A CB -1.195 17.534 19.000 -0.450 0.000 0.822 274 A HN 0.606 nan 8.150 nan 0.000 0.444 275 c N -0.247 118.203 118.600 -0.251 0.000 2.429 275 c HA -0.112 4.458 4.570 0.000 0.000 0.277 275 c C 2.715 176.850 174.090 0.075 0.000 1.262 275 c CA 1.145 57.400 56.329 -0.123 0.000 1.733 275 c CB -1.580 40.811 42.510 -0.199 0.000 2.010 275 c HN 0.780 nan 8.230 nan 0.000 0.483 276 N N -0.378 118.371 118.700 0.082 0.000 2.223 276 N HA -0.156 4.584 4.740 0.000 0.000 0.185 276 N C 1.717 177.386 175.510 0.265 0.000 1.016 276 N CA 1.275 54.476 53.050 0.252 0.000 0.863 276 N CB -0.189 38.376 38.487 0.130 0.000 0.983 276 N HN 0.603 nan 8.380 nan 0.000 0.429 277 W N 1.206 122.577 121.300 0.118 0.000 2.321 277 W HA -0.013 4.647 4.660 0.000 0.000 0.306 277 W C 2.569 179.088 176.519 0.000 0.000 1.217 277 W CA 1.201 58.590 57.345 0.073 0.000 1.257 277 W CB -1.434 27.996 29.460 -0.051 0.000 1.145 277 W HN 0.152 nan 8.180 nan 0.000 0.509 278 G N -0.971 107.984 108.800 0.257 0.000 2.404 278 G HA2 -0.247 3.714 3.960 0.000 0.000 0.215 278 G HA3 -0.247 3.714 3.960 0.000 0.000 0.215 278 G C 1.441 176.408 174.900 0.112 0.000 1.174 278 G CA 0.866 46.004 45.100 0.063 0.000 0.780 278 G HN 0.262 nan 8.290 nan 0.000 0.537 279 W N 1.101 122.556 121.300 0.258 0.000 2.335 279 W HA -0.002 4.659 4.660 0.000 0.000 0.311 279 W C 2.383 178.926 176.519 0.039 0.000 1.213 279 W CA 0.743 58.221 57.345 0.221 0.000 1.274 279 W CB 0.049 29.606 29.460 0.161 0.000 1.148 279 W HN 0.122 nan 8.180 nan 0.000 0.498 280 D N -0.304 120.138 120.400 0.069 0.000 2.149 280 D HA -0.082 4.558 4.640 0.000 0.000 0.201 280 D C 2.207 178.219 176.300 -0.479 0.000 0.972 280 D CA 1.562 55.386 54.000 -0.294 0.000 0.835 280 D CB -0.813 39.604 40.800 -0.637 0.000 0.966 280 D HN 0.097 nan 8.370 nan 0.000 0.476 281 A N 0.882 123.390 122.820 -0.520 0.000 1.972 281 A HA -0.195 4.125 4.320 0.000 0.000 0.219 281 A C 2.081 179.706 177.584 0.069 0.000 1.169 281 A CA 1.600 53.582 52.037 -0.093 0.000 0.635 281 A CB -0.340 18.775 19.000 0.192 0.000 0.810 281 A HN 0.048 nan 8.150 nan 0.000 0.446 282 K N 0.424 120.847 120.400 0.037 0.000 2.147 282 K HA -0.088 4.232 4.320 0.000 0.000 0.205 282 K C 1.702 178.337 176.600 0.059 0.000 1.049 282 K CA 1.673 57.955 56.287 -0.009 0.000 0.936 282 K CB -0.187 32.278 32.500 -0.058 0.000 0.722 282 K HN 0.527 nan 8.250 nan 0.000 0.446 283 K N 0.526 120.983 120.400 0.094 0.000 2.366 283 K HA -0.010 4.310 4.320 0.000 0.000 0.198 283 K C -0.002 176.667 176.600 0.116 0.000 1.044 283 K CA 0.394 56.744 56.287 0.105 0.000 0.973 283 K CB 0.112 32.678 32.500 0.109 0.000 0.767 283 K HN 0.286 nan 8.250 nan 0.000 0.475 284 E N 0.611 120.904 120.200 0.155 0.000 2.392 284 E HA -0.015 4.335 4.350 0.000 0.000 0.259 284 E C 0.785 177.462 176.600 0.128 0.000 1.108 284 E CA -0.005 56.517 56.400 0.203 0.000 0.916 284 E CB 1.060 30.965 29.700 0.343 0.000 0.989 284 E HN 0.101 nan 8.360 nan 0.000 0.432 285 S N 1.187 116.930 115.700 0.073 0.000 2.524 285 S HA 0.007 4.477 4.470 0.000 0.000 0.216 285 S C 0.520 175.001 174.600 -0.198 0.000 0.987 285 S CA -0.039 58.115 58.200 -0.077 0.000 0.909 285 S CB 0.125 63.237 63.200 -0.147 0.000 0.781 285 S HN 0.419 nan 8.310 nan 0.000 0.521 286 H N 0.198 119.294 119.070 0.043 0.000 2.502 286 H HA 0.245 4.801 4.556 0.000 0.000 0.338 286 H C -0.229 175.152 175.328 0.089 0.000 1.155 286 H CA -0.796 55.239 56.048 -0.022 0.000 1.237 286 H CB 0.404 30.171 29.762 0.009 0.000 1.534 286 H HN 0.311 nan 8.280 nan 0.000 0.523 287 W N 2.596 123.989 121.300 0.155 0.000 2.391 287 W HA -0.082 4.578 4.660 0.000 0.000 0.339 287 W C 0.538 177.112 176.519 0.091 0.000 1.252 287 W CA 0.311 57.718 57.345 0.103 0.000 1.304 287 W CB -0.796 28.665 29.460 0.002 0.000 1.179 287 W HN 0.678 nan 8.180 nan 0.000 0.567 288 N N -0.042 118.877 118.700 0.366 0.000 2.331 288 N HA 0.685 5.425 4.740 0.000 0.000 0.280 288 N C -2.105 173.568 175.510 0.271 0.000 1.155 288 N CA -0.895 52.310 53.050 0.259 0.000 0.822 288 N CB 1.987 40.660 38.487 0.309 0.000 1.619 288 N HN -0.031 nan 8.380 nan 0.000 0.476 289 V N -0.049 120.006 119.914 0.236 0.000 2.760 289 V HA 0.779 4.899 4.120 0.000 0.000 0.309 289 V C -0.323 175.865 176.094 0.157 0.000 1.077 289 V CA -1.039 61.384 62.300 0.205 0.000 0.910 289 V CB 1.777 33.736 31.823 0.227 0.000 1.008 289 V HN 1.009 nan 8.190 nan 0.000 0.424 290 A N 2.750 125.582 122.820 0.019 0.000 2.666 290 A HA 0.521 4.841 4.320 0.000 0.000 0.301 290 A C 1.414 179.044 177.584 0.076 0.000 1.470 290 A CA 0.414 52.356 52.037 -0.158 0.000 1.159 290 A CB -0.219 18.137 19.000 -1.074 0.000 1.116 290 A HN 1.233 nan 8.150 nan 0.000 0.548 291 G N 1.259 110.198 108.800 0.231 0.000 2.650 291 G HA2 0.168 4.128 3.960 0.000 0.000 0.214 291 G HA3 0.168 4.128 3.960 0.000 0.000 0.214 291 G C 0.399 175.421 174.900 0.202 0.000 1.136 291 G CA 0.324 45.606 45.100 0.304 0.000 0.789 291 G HN 0.703 nan 8.290 nan 0.000 0.536 292 E N -0.615 119.610 120.200 0.041 0.000 2.343 292 E HA 0.460 4.810 4.350 0.000 0.000 0.278 292 E C -1.251 175.357 176.600 0.013 0.000 0.910 292 E CA -1.034 55.358 56.400 -0.015 0.000 0.757 292 E CB 2.187 31.648 29.700 -0.398 0.000 1.218 292 E HN 0.354 nan 8.360 nan 0.000 0.435 293 W N 0.481 121.694 121.300 -0.145 0.000 2.986 293 W HA 0.569 5.229 4.660 0.000 0.000 0.345 293 W C -1.439 175.036 176.519 -0.073 0.000 1.191 293 W CA -0.645 56.580 57.345 -0.199 0.000 1.170 293 W CB 0.238 29.767 29.460 0.116 0.000 1.438 293 W HN 0.632 nan 8.180 nan 0.000 0.567 294 S N -0.417 115.277 115.700 -0.011 0.000 2.790 294 S HA 0.737 5.207 4.470 0.000 0.000 0.292 294 S C -0.010 174.581 174.600 -0.015 0.000 1.197 294 S CA -0.056 57.774 58.200 -0.616 0.000 0.851 294 S CB 1.263 64.007 63.200 -0.760 0.000 1.217 294 S HN 1.453 nan 8.310 nan 0.000 0.526 295 A N -0.119 122.725 122.820 0.040 0.000 2.251 295 A HA 0.710 5.030 4.320 0.000 0.000 0.209 295 A C 1.156 178.794 177.584 0.090 0.000 1.187 295 A CA 0.398 52.550 52.037 0.190 0.000 0.823 295 A CB -1.162 17.989 19.000 0.252 0.000 0.846 295 A HN 1.492 nan 8.150 nan 0.000 0.486 296 A N -0.168 122.523 122.820 -0.215 0.000 2.524 296 A HA 0.492 4.812 4.320 0.000 0.000 0.250 296 A C 0.625 178.131 177.584 -0.129 0.000 1.078 296 A CA 0.039 51.909 52.037 -0.279 0.000 0.761 296 A CB -0.084 18.553 19.000 -0.606 0.000 1.012 296 A HN 0.451 nan 8.150 nan 0.000 0.500 297 L N 2.130 123.210 121.223 -0.238 0.000 2.766 297 L HA 0.178 4.518 4.340 0.000 0.000 0.242 297 L C 0.991 177.687 176.870 -0.291 0.000 1.136 297 L CA 0.621 55.231 54.840 -0.384 0.000 0.933 297 L CB 0.195 41.961 42.059 -0.489 0.000 1.241 297 L HN 0.915 nan 8.230 nan 0.000 0.522 298 T N -4.842 109.534 114.554 -0.297 0.000 2.865 298 T HA 0.281 4.631 4.350 0.000 0.000 0.294 298 T C -0.433 174.162 174.700 -0.174 0.000 1.119 298 T CA -0.658 61.207 62.100 -0.391 0.000 1.007 298 T CB 2.025 70.413 68.868 -0.799 0.000 1.225 298 T HN 0.077 nan 8.240 nan 0.000 0.515 299 D N -0.171 120.167 120.400 -0.104 0.000 2.738 299 D HA 0.172 4.812 4.640 0.000 0.000 0.246 299 D C 1.055 177.359 176.300 0.006 0.000 1.270 299 D CA -0.493 53.486 54.000 -0.036 0.000 0.833 299 D CB -0.991 39.791 40.800 -0.030 0.000 1.040 299 D HN 0.483 nan 8.370 nan 0.000 0.487 300 c N 0.430 119.019 118.600 -0.018 0.000 2.468 300 c HA 0.338 4.908 4.570 0.000 0.000 0.277 300 c C 1.577 175.691 174.090 0.040 0.000 1.400 300 c CA 0.169 56.502 56.329 0.005 0.000 1.770 300 c CB -1.095 41.384 42.510 -0.053 0.000 1.905 300 c HN 0.594 nan 8.230 nan 0.000 0.519 301 A N 1.524 124.397 122.820 0.088 0.000 2.567 301 A HA 0.141 4.462 4.320 0.000 0.000 0.240 301 A C 0.440 178.027 177.584 0.005 0.000 1.053 301 A CA 0.300 52.392 52.037 0.092 0.000 0.755 301 A CB 0.038 19.126 19.000 0.147 0.000 0.978 301 A HN 0.636 nan 8.150 nan 0.000 0.507 302 K N 2.625 123.009 120.400 -0.027 0.000 2.472 302 K HA 0.005 4.325 4.320 0.000 0.000 0.280 302 K C -0.501 176.085 176.600 -0.024 0.000 1.028 302 K CA 0.198 56.385 56.287 -0.165 0.000 1.045 302 K CB -0.031 32.237 32.500 -0.386 0.000 0.902 302 K HN 0.750 nan 8.250 nan 0.000 0.478 303 W N 2.380 123.650 121.300 -0.049 0.000 2.869 303 W HA -0.269 4.391 4.660 0.000 0.000 0.285 303 W C 0.782 177.218 176.519 -0.139 0.000 1.098 303 W CA 0.481 57.771 57.345 -0.091 0.000 0.571 303 W CB -2.339 27.075 29.460 -0.077 0.000 2.131 303 W HN 0.697 nan 8.180 nan 0.000 1.367 304 L N 1.807 122.991 121.223 -0.065 0.000 2.081 304 L HA -0.169 4.171 4.340 0.000 0.000 0.212 304 L C 1.919 178.629 176.870 -0.267 0.000 1.080 304 L CA 2.663 57.234 54.840 -0.447 0.000 0.754 304 L CB -0.620 41.136 42.059 -0.505 0.000 0.893 304 L HN -0.033 nan 8.230 nan 0.000 0.433 305 N N 0.144 118.745 118.700 -0.165 0.000 2.467 305 N HA 0.203 4.943 4.740 0.000 0.000 0.184 305 N C 0.667 176.045 175.510 -0.221 0.000 1.106 305 N CA 0.898 53.823 53.050 -0.208 0.000 0.892 305 N CB 0.346 38.611 38.487 -0.370 0.000 0.969 305 N HN 0.492 nan 8.380 nan 0.000 0.454 306 G N -0.468 108.239 108.800 -0.155 0.000 2.362 306 G HA2 -0.107 3.853 3.960 0.000 0.000 0.656 306 G HA3 -0.107 3.853 3.960 0.000 0.000 0.656 306 G C -0.897 173.873 174.900 -0.217 0.000 1.376 306 G CA -0.955 44.043 45.100 -0.170 0.000 0.971 306 G HN -0.051 nan 8.290 nan 0.000 0.636 307 V N 1.703 121.338 119.914 -0.465 0.000 2.694 307 V HA 0.224 4.345 4.120 0.000 0.000 0.306 307 V C 1.450 177.327 176.094 -0.361 0.000 1.054 307 V CA 1.555 63.339 62.300 -0.860 0.000 1.161 307 V CB 1.022 32.294 31.823 -0.919 0.000 0.916 307 V HN 1.706 nan 8.190 nan 0.000 0.490 308 N N 2.640 121.251 118.700 -0.147 0.000 2.741 308 N HA -0.191 4.549 4.740 0.000 0.000 0.250 308 N C -0.136 175.393 175.510 0.032 0.000 1.115 308 N CA 1.127 54.204 53.050 0.045 0.000 0.724 308 N CB -0.539 37.940 38.487 -0.013 0.000 1.090 308 N HN 0.823 nan 8.380 nan 0.000 0.558 309 R N -0.938 119.564 120.500 0.004 0.000 2.686 309 R HA 0.688 5.029 4.340 0.000 0.000 0.286 309 R C 0.819 177.054 176.300 -0.109 0.000 0.969 309 R CA -0.341 55.672 56.100 -0.145 0.000 0.898 309 R CB 1.487 31.492 30.300 -0.491 0.000 1.183 309 R HN 0.121 nan 8.270 nan 0.000 0.456 310 G N 0.492 109.248 108.800 -0.074 0.000 2.531 310 G HA2 0.565 4.525 3.960 0.000 0.000 0.281 310 G HA3 0.565 4.525 3.960 0.000 0.000 0.281 310 G C -0.956 173.952 174.900 0.013 0.000 1.382 310 G CA -0.562 44.555 45.100 0.028 0.000 1.045 310 G HN 0.589 nan 8.290 nan 0.000 0.533 311 A N -0.936 121.946 122.820 0.103 0.000 2.292 311 A HA 0.531 4.851 4.320 0.000 0.000 0.319 311 A C 1.299 179.009 177.584 0.210 0.000 1.206 311 A CA -0.557 51.563 52.037 0.138 0.000 0.835 311 A CB 0.949 20.023 19.000 0.123 0.000 1.164 311 A HN 0.670 nan 8.150 nan 0.000 0.505 312 R N 1.011 121.661 120.500 0.250 0.000 2.127 312 R HA -0.187 4.154 4.340 0.000 0.000 0.238 312 R C 1.323 177.706 176.300 0.139 0.000 1.134 312 R CA 1.918 58.142 56.100 0.207 0.000 0.975 312 R CB -0.339 30.081 30.300 0.201 0.000 0.865 312 R HN 0.879 nan 8.270 nan 0.000 0.447 313 Y N 2.491 122.797 120.300 0.009 0.000 2.207 313 Y HA -0.223 4.327 4.550 0.000 0.000 0.287 313 Y C 1.595 177.406 175.900 -0.148 0.000 1.156 313 Y CA 1.868 59.924 58.100 -0.072 0.000 1.182 313 Y CB 0.077 38.486 38.460 -0.085 0.000 0.979 313 Y HN 0.171 nan 8.280 nan 0.000 0.521 314 E N -1.076 119.128 120.200 0.006 0.000 2.496 314 E HA 0.277 4.627 4.350 0.000 0.000 0.202 314 E C 1.012 177.712 176.600 0.166 0.000 1.021 314 E CA 0.268 56.662 56.400 -0.009 0.000 1.015 314 E CB -0.101 29.682 29.700 0.140 0.000 1.102 314 E HN 0.340 nan 8.360 nan 0.000 0.452 315 G N 0.735 109.594 108.800 0.098 0.000 2.273 315 G HA2 -0.304 3.656 3.960 0.000 0.000 0.280 315 G HA3 -0.304 3.656 3.960 0.000 0.000 0.280 315 G C 0.587 175.568 174.900 0.137 0.000 1.047 315 G CA 0.238 45.413 45.100 0.126 0.000 0.869 315 G HN 0.646 nan 8.290 nan 0.000 0.502 316 A N -1.108 121.808 122.820 0.160 0.000 2.564 316 A HA 0.690 5.010 4.320 0.000 0.000 0.279 316 A C -0.081 177.657 177.584 0.257 0.000 1.232 316 A CA 0.387 52.528 52.037 0.172 0.000 0.950 316 A CB 0.642 19.735 19.000 0.155 0.000 1.138 316 A HN 1.536 nan 8.150 nan 0.000 0.526 317 Y N -1.567 118.774 120.300 0.069 0.000 2.565 317 Y HA 0.409 4.959 4.550 0.000 0.000 0.330 317 Y C -0.469 175.467 175.900 0.061 0.000 1.150 317 Y CA -0.617 57.522 58.100 0.066 0.000 1.055 317 Y CB 1.155 39.660 38.460 0.076 0.000 1.337 317 Y HN 0.258 nan 8.280 nan 0.000 0.457 318 D N 3.184 123.200 120.400 -0.640 0.000 2.981 318 D HA -0.231 4.409 4.640 0.000 0.000 0.223 318 D C -0.209 175.980 176.300 -0.186 0.000 1.151 318 D CA 1.674 55.360 54.000 -0.523 0.000 0.827 318 D CB -1.045 39.465 40.800 -0.482 0.000 1.101 318 D HN 0.730 nan 8.370 nan 0.000 0.426 319 N N -2.407 116.226 118.700 -0.112 0.000 2.696 319 N HA -0.223 4.517 4.740 0.000 0.000 0.249 319 N C 0.093 175.594 175.510 -0.014 0.000 1.090 319 N CA 1.307 54.332 53.050 -0.041 0.000 0.716 319 N CB -1.586 36.876 38.487 -0.041 0.000 1.020 319 N HN 0.673 nan 8.380 nan 0.000 0.548 320 A N 0.475 123.297 122.820 0.003 0.000 2.322 320 A HA 0.557 4.877 4.320 0.000 0.000 0.269 320 A C -1.513 176.087 177.584 0.026 0.000 1.094 320 A CA -0.913 51.136 52.037 0.019 0.000 0.807 320 A CB 0.429 19.453 19.000 0.041 0.000 1.047 320 A HN 0.073 nan 8.150 nan 0.000 0.487 321 P HA 0.090 nan 4.420 nan 0.000 0.274 321 P C -0.849 176.464 177.300 0.020 0.000 1.231 321 P CA -0.058 63.058 63.100 0.026 0.000 0.790 321 P CB 0.311 32.016 31.700 0.009 0.000 0.951 322 Y N 2.241 122.499 120.300 -0.069 0.000 2.632 322 Y HA 0.047 4.597 4.550 0.000 0.000 0.329 322 Y C 1.043 176.832 175.900 -0.185 0.000 1.174 322 Y CA 0.495 58.527 58.100 -0.113 0.000 1.469 322 Y CB 0.028 38.440 38.460 -0.079 0.000 1.242 322 Y HN 0.236 nan 8.280 nan 0.000 0.540 323 I N 3.975 124.026 120.570 -0.864 0.000 3.136 323 I HA 0.339 4.510 4.170 0.000 0.000 0.262 323 I C 1.124 176.533 176.117 -1.180 0.000 1.132 323 I CA 0.447 61.226 61.300 -0.868 0.000 1.450 323 I CB 0.249 37.681 38.000 -0.946 0.000 1.315 323 I HN 0.735 nan 8.210 nan 0.000 0.460 324 G N -0.143 107.687 108.800 -1.616 0.000 2.623 324 G HA2 0.420 4.380 3.960 0.000 0.000 0.290 324 G HA3 0.420 4.380 3.960 0.000 0.000 0.290 324 G C -1.381 173.222 174.900 -0.495 0.000 1.437 324 G CA -0.313 44.225 45.100 -0.937 0.000 0.798 324 G HN -0.072 nan 8.290 nan 0.000 0.488 325 S N -0.753 114.940 115.700 -0.013 0.000 2.548 325 S HA 0.228 4.698 4.470 0.000 0.000 0.277 325 S C 0.961 175.642 174.600 0.134 0.000 1.315 325 S CA -0.546 57.742 58.200 0.147 0.000 1.050 325 S CB 1.257 64.567 63.200 0.184 0.000 0.918 325 S HN 0.641 nan 8.310 nan 0.000 0.497 326 c N 2.174 120.854 118.600 0.135 0.000 2.485 326 c HA -0.004 4.566 4.570 0.000 0.000 0.278 326 c C 2.894 177.015 174.090 0.051 0.000 1.356 326 c CA -0.026 56.351 56.329 0.080 0.000 1.747 326 c CB -0.857 41.702 42.510 0.081 0.000 2.001 326 c HN 0.899 nan 8.230 nan 0.000 0.501 327 Q N 1.446 121.284 119.800 0.065 0.000 2.077 327 Q HA -0.186 4.154 4.340 0.000 0.000 0.206 327 Q C -0.536 175.501 176.000 0.062 0.000 0.989 327 Q CA 2.234 58.071 55.803 0.057 0.000 0.853 327 Q CB -1.304 27.467 28.738 0.054 0.000 0.907 327 Q HN 0.398 nan 8.270 nan 0.000 0.418 328 P HA -0.081 nan 4.420 nan 0.000 0.225 328 P C 0.797 178.159 177.300 0.103 0.000 1.148 328 P CA 1.071 64.210 63.100 0.065 0.000 0.779 328 P CB -0.135 31.584 31.700 0.032 0.000 0.780 329 L N -2.218 119.039 121.223 0.057 0.000 2.640 329 L HA 0.141 4.481 4.340 0.000 0.000 0.230 329 L C 1.850 178.928 176.870 0.346 0.000 1.123 329 L CA 0.030 54.917 54.840 0.078 0.000 0.900 329 L CB -0.353 41.541 42.059 -0.274 0.000 1.146 329 L HN -0.065 nan 8.230 nan 0.000 0.484 330 L N -0.590 120.760 121.223 0.212 0.000 2.291 330 L HA -0.006 4.334 4.340 0.000 0.000 0.214 330 L C 0.439 177.406 176.870 0.163 0.000 1.120 330 L CA 0.709 55.656 54.840 0.178 0.000 0.799 330 L CB -0.105 42.009 42.059 0.092 0.000 0.925 330 L HN 0.191 nan 8.230 nan 0.000 0.446 331 D N -0.380 120.110 120.400 0.150 0.000 2.425 331 D HA 0.151 4.791 4.640 0.000 0.000 0.240 331 D C 0.654 176.853 176.300 -0.170 0.000 1.080 331 D CA -0.314 53.689 54.000 0.006 0.000 0.836 331 D CB 1.726 42.534 40.800 0.013 0.000 1.125 331 D HN -0.012 nan 8.370 nan 0.000 0.525 332 I N 2.898 123.181 120.570 -0.479 0.000 2.454 332 I HA -0.224 3.946 4.170 0.000 0.000 0.254 332 I C 1.684 177.459 176.117 -0.570 0.000 1.156 332 I CA 1.254 61.897 61.300 -1.095 0.000 1.433 332 I CB 0.202 37.622 38.000 -0.967 0.000 1.082 332 I HN 0.431 nan 8.210 nan 0.000 0.432 333 S N -0.452 115.092 115.700 -0.259 0.000 2.515 333 S HA -0.127 4.343 4.470 0.000 0.000 0.231 333 S C 1.579 176.174 174.600 -0.010 0.000 0.987 333 S CA 0.479 58.615 58.200 -0.107 0.000 0.936 333 S CB -0.230 62.927 63.200 -0.072 0.000 0.766 333 S HN 0.619 nan 8.310 nan 0.000 0.528 334 Q N -0.431 119.393 119.800 0.041 0.000 2.319 334 Q HA 0.159 4.499 4.340 0.000 0.000 0.202 334 Q C -0.749 175.419 176.000 0.281 0.000 0.896 334 Q CA -0.389 55.496 55.803 0.138 0.000 0.942 334 Q CB 0.158 28.974 28.738 0.131 0.000 1.083 334 Q HN 0.569 nan 8.270 nan 0.000 0.510 335 W N 2.777 124.090 121.300 0.020 0.000 2.190 335 W HA 0.078 4.738 4.660 0.000 0.000 0.330 335 W C 1.003 177.548 176.519 0.044 0.000 1.299 335 W CA -1.116 56.251 57.345 0.036 0.000 1.215 335 W CB 0.327 29.840 29.460 0.088 0.000 1.147 335 W HN -0.040 nan 8.180 nan 0.000 0.563 336 S N 1.532 117.368 115.700 0.227 0.000 2.576 336 S HA -0.033 4.437 4.470 0.000 0.000 0.272 336 S C 0.900 175.606 174.600 0.176 0.000 1.352 336 S CA -0.200 58.090 58.200 0.150 0.000 1.021 336 S CB 1.062 64.311 63.200 0.082 0.000 0.887 336 S HN 0.490 nan 8.310 nan 0.000 0.542 337 D N 1.004 121.478 120.400 0.123 0.000 2.149 337 D HA -0.160 4.481 4.640 0.000 0.000 0.198 337 D C 1.730 178.088 176.300 0.097 0.000 0.990 337 D CA 1.826 55.891 54.000 0.109 0.000 0.839 337 D CB -0.378 40.469 40.800 0.078 0.000 0.948 337 D HN 0.917 nan 8.370 nan 0.000 0.460 338 E N -0.365 119.882 120.200 0.078 0.000 2.077 338 E HA -0.235 4.115 4.350 0.000 0.000 0.193 338 E C 1.998 178.619 176.600 0.035 0.000 0.989 338 E CA 0.985 57.413 56.400 0.048 0.000 0.800 338 E CB -0.015 29.707 29.700 0.036 0.000 0.746 338 E HN 0.277 nan 8.360 nan 0.000 0.452 339 H N 0.326 119.363 119.070 -0.054 0.000 2.389 339 H HA 0.043 4.599 4.556 0.000 0.000 0.299 339 H C 1.721 177.014 175.328 -0.059 0.000 1.081 339 H CA 1.660 57.610 56.048 -0.162 0.000 1.345 339 H CB 0.269 29.816 29.762 -0.357 0.000 1.393 339 H HN 0.053 nan 8.280 nan 0.000 0.520 340 K N -0.958 119.534 120.400 0.153 0.000 2.026 340 K HA -0.103 4.217 4.320 0.000 0.000 0.208 340 K C 2.087 178.723 176.600 0.061 0.000 1.048 340 K CA 1.805 58.214 56.287 0.203 0.000 0.929 340 K CB -0.051 32.588 32.500 0.232 0.000 0.713 340 K HN 0.250 nan 8.250 nan 0.000 0.439 341 T N 1.418 115.992 114.554 0.034 0.000 2.777 341 T HA -0.121 4.229 4.350 0.000 0.000 0.266 341 T C 1.247 175.846 174.700 -0.169 0.000 1.040 341 T CA 1.538 63.643 62.100 0.008 0.000 1.141 341 T CB -0.306 68.598 68.868 0.059 0.000 0.868 341 T HN 0.166 nan 8.240 nan 0.000 0.444 342 D N 0.943 121.220 120.400 -0.205 0.000 2.123 342 D HA -0.073 4.567 4.640 0.000 0.000 0.196 342 D C 2.337 178.472 176.300 -0.275 0.000 0.992 342 D CA 1.231 55.061 54.000 -0.283 0.000 0.833 342 D CB -0.608 40.003 40.800 -0.315 0.000 0.954 342 D HN 0.319 nan 8.370 nan 0.000 0.455 343 T N 0.293 114.684 114.554 -0.271 0.000 2.708 343 T HA -0.162 4.188 4.350 0.000 0.000 0.266 343 T C 1.971 176.643 174.700 -0.046 0.000 1.037 343 T CA 1.343 63.362 62.100 -0.135 0.000 1.146 343 T CB -0.047 68.793 68.868 -0.046 0.000 0.865 343 T HN 0.025 nan 8.240 nan 0.000 0.435 344 R N 1.179 121.646 120.500 -0.054 0.000 2.081 344 R HA 0.023 4.363 4.340 0.000 0.000 0.235 344 R C 2.466 178.695 176.300 -0.117 0.000 1.131 344 R CA 1.446 57.526 56.100 -0.034 0.000 0.960 344 R CB -0.212 30.154 30.300 0.110 0.000 0.856 344 R HN 0.294 nan 8.270 nan 0.000 0.436 345 R N -1.290 119.006 120.500 -0.340 0.000 2.091 345 R HA -0.205 4.135 4.340 0.000 0.000 0.238 345 R C 2.168 178.360 176.300 -0.181 0.000 1.136 345 R CA 1.833 57.649 56.100 -0.474 0.000 0.959 345 R CB -0.624 29.271 30.300 -0.674 0.000 0.856 345 R HN 0.297 nan 8.270 nan 0.000 0.437 346 Y N 1.316 121.459 120.300 -0.261 0.000 2.200 346 Y HA -0.094 4.456 4.550 0.000 0.000 0.290 346 Y C 1.928 177.748 175.900 -0.132 0.000 1.137 346 Y CA 0.953 58.939 58.100 -0.190 0.000 1.163 346 Y CB -0.266 38.083 38.460 -0.185 0.000 0.988 346 Y HN -0.061 nan 8.280 nan 0.000 0.518 347 I N 0.085 120.565 120.570 -0.151 0.000 2.127 347 I HA -0.330 3.840 4.170 0.000 0.000 0.241 347 I C 2.273 178.181 176.117 -0.347 0.000 1.075 347 I CA 1.916 63.080 61.300 -0.228 0.000 1.334 347 I CB -0.437 37.385 38.000 -0.296 0.000 1.040 347 I HN 0.251 nan 8.210 nan 0.000 0.405 348 E N 0.906 120.945 120.200 -0.267 0.000 2.077 348 E HA -0.231 4.119 4.350 0.000 0.000 0.193 348 E C 2.334 178.782 176.600 -0.253 0.000 0.989 348 E CA 1.320 57.583 56.400 -0.229 0.000 0.800 348 E CB -0.226 29.427 29.700 -0.079 0.000 0.746 348 E HN 0.533 nan 8.360 nan 0.000 0.452 349 A N 1.354 124.027 122.820 -0.246 0.000 1.902 349 A HA -0.269 4.051 4.320 0.000 0.000 0.217 349 A C 2.078 179.415 177.584 -0.411 0.000 1.181 349 A CA 1.498 53.378 52.037 -0.262 0.000 0.623 349 A CB -0.446 18.431 19.000 -0.204 0.000 0.818 349 A HN 0.187 nan 8.150 nan 0.000 0.443 350 Q N -0.542 118.902 119.800 -0.593 0.000 2.046 350 Q HA -0.078 4.263 4.340 0.000 0.000 0.200 350 Q C 2.131 177.393 176.000 -1.230 0.000 0.975 350 Q CA 1.363 56.535 55.803 -1.052 0.000 0.836 350 Q CB -0.324 27.804 28.738 -1.016 0.000 0.896 350 Q HN 0.683 nan 8.270 nan 0.000 0.428 351 L N 0.854 121.563 121.223 -0.857 0.000 2.012 351 L HA -0.259 4.081 4.340 0.000 0.000 0.210 351 L C 1.892 178.579 176.870 -0.304 0.000 1.073 351 L CA 1.123 55.576 54.840 -0.646 0.000 0.748 351 L CB -0.476 41.289 42.059 -0.490 0.000 0.891 351 L HN 0.216 nan 8.230 nan 0.000 0.431 352 D N 0.036 120.294 120.400 -0.236 0.000 2.117 352 D HA -0.152 4.488 4.640 0.000 0.000 0.197 352 D C 2.241 178.488 176.300 -0.088 0.000 0.987 352 D CA 1.530 55.493 54.000 -0.062 0.000 0.829 352 D CB -0.123 40.687 40.800 0.016 0.000 0.961 352 D HN 0.321 nan 8.370 nan 0.000 0.460 353 A N 0.408 123.121 122.820 -0.179 0.000 1.902 353 A HA -0.165 4.155 4.320 0.000 0.000 0.217 353 A C 1.898 179.425 177.584 -0.096 0.000 1.181 353 A CA 1.121 53.016 52.037 -0.237 0.000 0.623 353 A CB -0.765 18.084 19.000 -0.251 0.000 0.818 353 A HN 0.131 nan 8.150 nan 0.000 0.443 354 F N 0.133 120.058 119.950 -0.042 0.000 2.335 354 F HA 0.058 4.585 4.527 0.000 0.000 0.296 354 F C 2.274 178.171 175.800 0.161 0.000 1.091 354 F CA 0.604 58.647 58.000 0.072 0.000 1.399 354 F CB -0.855 38.174 39.000 0.048 0.000 1.067 354 F HN 0.304 nan 8.300 nan 0.000 0.520 355 E N -1.010 119.391 120.200 0.334 0.000 2.338 355 E HA -0.231 4.119 4.350 0.000 0.000 0.197 355 E C 1.755 178.447 176.600 0.152 0.000 1.007 355 E CA 0.620 57.180 56.400 0.267 0.000 0.849 355 E CB -0.401 29.461 29.700 0.270 0.000 0.774 355 E HN 0.405 nan 8.360 nan 0.000 0.506 356 Y N 2.049 122.258 120.300 -0.152 0.000 2.333 356 Y HA -0.196 4.354 4.550 0.000 0.000 0.290 356 Y C 1.938 177.760 175.900 -0.130 0.000 1.144 356 Y CA 1.429 59.343 58.100 -0.310 0.000 1.228 356 Y CB -0.127 37.815 38.460 -0.863 0.000 0.985 356 Y HN 0.057 nan 8.280 nan 0.000 0.542 357 T N -4.666 109.900 114.554 0.021 0.000 2.121 357 T HA 0.363 4.714 4.350 0.000 0.000 0.197 357 T C 1.823 176.600 174.700 0.128 0.000 0.822 357 T CA 0.049 62.177 62.100 0.046 0.000 1.195 357 T CB -0.268 68.670 68.868 0.116 0.000 3.009 357 T HN 0.005 nan 8.240 nan 0.000 0.449 358 G N -0.113 108.798 108.800 0.184 0.000 2.744 358 G HA2 0.465 4.425 3.960 0.000 0.000 0.211 358 G HA3 0.465 4.425 3.960 0.000 0.000 0.211 358 G C 0.910 175.879 174.900 0.114 0.000 1.143 358 G CA 0.373 45.581 45.100 0.179 0.000 0.788 358 G HN 1.490 nan 8.290 nan 0.000 0.534 359 G N -0.941 107.947 108.800 0.147 0.000 2.396 359 G HA2 0.130 4.090 3.960 0.000 0.000 0.254 359 G HA3 0.130 4.090 3.960 0.000 0.000 0.254 359 G C -0.725 174.273 174.900 0.163 0.000 1.248 359 G CA -0.345 44.807 45.100 0.087 0.000 1.033 359 G HN 0.971 nan 8.290 nan 0.000 0.502 360 W N -1.615 119.731 121.300 0.076 0.000 3.213 360 W HA 0.662 5.322 4.660 0.000 0.000 0.318 360 W C -1.198 175.502 176.519 0.302 0.000 1.248 360 W CA -1.007 56.445 57.345 0.179 0.000 1.187 360 W CB 1.349 31.017 29.460 0.347 0.000 1.403 360 W HN 0.978 nan 8.180 nan 0.000 0.556 361 V N 2.892 123.294 119.914 0.815 0.000 2.498 361 V HA 0.177 4.297 4.120 0.000 0.000 0.283 361 V C -0.637 175.830 176.094 0.621 0.000 1.015 361 V CA -0.564 62.080 62.300 0.574 0.000 0.867 361 V CB 1.115 33.077 31.823 0.232 0.000 1.025 361 V HN 0.492 nan 8.190 nan 0.000 0.441 362 F N 4.780 124.968 119.950 0.397 0.000 2.484 362 F HA 0.323 4.850 4.527 0.000 0.000 0.360 362 F C 0.094 175.907 175.800 0.022 0.000 1.101 362 F CA 0.090 57.960 58.000 -0.217 0.000 1.251 362 F CB 0.640 39.568 39.000 -0.120 0.000 1.132 362 F HN 0.624 nan 8.300 nan 0.000 0.570 363 W N 8.558 129.535 121.300 -0.539 0.000 2.283 363 W HA 0.452 5.112 4.660 0.000 0.000 0.317 363 W C -1.053 175.436 176.519 -0.050 0.000 1.042 363 W CA -0.357 56.944 57.345 -0.073 0.000 1.348 363 W CB 1.104 30.684 29.460 0.199 0.000 1.216 363 W HN 0.567 nan 8.180 nan 0.000 0.404 364 S N 4.831 120.589 115.700 0.097 0.000 2.720 364 S HA 0.279 4.749 4.470 0.000 0.000 0.287 364 S C 0.504 175.199 174.600 0.158 0.000 1.168 364 S CA -0.741 57.327 58.200 -0.220 0.000 0.832 364 S CB 0.474 63.156 63.200 -0.864 0.000 1.166 364 S HN 0.645 nan 8.310 nan 0.000 0.493 365 W N 2.581 123.753 121.300 -0.213 0.000 2.335 365 W HA 0.018 4.678 4.660 0.000 0.000 0.311 365 W C 0.374 176.769 176.519 -0.207 0.000 1.213 365 W CA 1.598 58.796 57.345 -0.245 0.000 1.274 365 W CB -0.036 29.177 29.460 -0.412 0.000 1.148 365 W HN 0.694 nan 8.180 nan 0.000 0.498 366 K N -0.017 120.179 120.400 -0.340 0.000 2.551 366 K HA 0.456 4.776 4.320 0.000 0.000 0.269 366 K C -0.995 175.538 176.600 -0.112 0.000 0.949 366 K CA -0.508 55.501 56.287 -0.463 0.000 0.849 366 K CB 1.941 33.932 32.500 -0.848 0.000 1.411 366 K HN -0.091 nan 8.250 nan 0.000 0.432 367 T N -2.158 112.386 114.554 -0.016 0.000 2.883 367 T HA 0.305 4.655 4.350 0.000 0.000 0.296 367 T C 0.509 175.328 174.700 0.198 0.000 1.117 367 T CA -0.825 61.404 62.100 0.215 0.000 1.006 367 T CB 1.916 70.913 68.868 0.214 0.000 1.191 367 T HN 0.670 nan 8.240 nan 0.000 0.508 368 E N 1.092 121.464 120.200 0.288 0.000 2.047 368 E HA -0.093 4.257 4.350 0.000 0.000 0.191 368 E C 0.545 177.209 176.600 0.107 0.000 0.987 368 E CA 1.607 58.130 56.400 0.206 0.000 0.799 368 E CB -0.038 29.777 29.700 0.192 0.000 0.752 368 E HN 0.797 nan 8.360 nan 0.000 0.449 369 N N -1.594 117.173 118.700 0.111 0.000 2.330 369 N HA 0.145 4.885 4.740 0.000 0.000 0.249 369 N C -1.128 174.454 175.510 0.120 0.000 1.413 369 N CA -0.027 53.072 53.050 0.081 0.000 0.817 369 N CB 0.507 39.027 38.487 0.055 0.000 1.362 369 N HN 0.013 nan 8.380 nan 0.000 0.499 370 A N 1.467 124.401 122.820 0.189 0.000 2.508 370 A HA 0.584 4.904 4.320 0.000 0.000 0.336 370 A C -1.654 176.126 177.584 0.326 0.000 1.360 370 A CA -1.261 50.961 52.037 0.309 0.000 0.841 370 A CB 1.211 20.480 19.000 0.447 0.000 1.136 370 A HN 0.090 nan 8.150 nan 0.000 0.489 371 P HA -0.172 nan 4.420 nan 0.000 0.218 371 P C 0.778 178.189 177.300 0.185 0.000 1.149 371 P CA 1.202 64.362 63.100 0.099 0.000 0.817 371 P CB 0.342 31.985 31.700 -0.094 0.000 0.785 372 E N -1.299 119.078 120.200 0.295 0.000 2.265 372 E HA -0.146 4.204 4.350 0.000 0.000 0.196 372 E C 0.819 177.374 176.600 -0.075 0.000 0.996 372 E CA 0.919 57.390 56.400 0.118 0.000 0.832 372 E CB -0.387 29.276 29.700 -0.061 0.000 0.756 372 E HN 0.446 nan 8.360 nan 0.000 0.491 373 W N 0.006 121.505 121.300 0.332 0.000 2.991 373 W HA 0.263 4.923 4.660 0.000 0.000 0.391 373 W C 0.235 176.973 176.519 0.365 0.000 1.054 373 W CA -0.377 57.193 57.345 0.375 0.000 1.856 373 W CB 0.941 30.681 29.460 0.466 0.000 1.132 373 W HN -0.241 nan 8.180 nan 0.000 0.601 374 S N 0.686 116.630 115.700 0.406 0.000 2.669 374 S HA 0.176 4.646 4.470 0.000 0.000 0.315 374 S C 0.433 174.976 174.600 -0.094 0.000 1.106 374 S CA -0.727 57.550 58.200 0.128 0.000 1.107 374 S CB 0.148 63.324 63.200 -0.039 0.000 0.990 374 S HN 0.193 nan 8.310 nan 0.000 0.471 375 F N 4.722 124.468 119.950 -0.339 0.000 2.120 375 F HA -0.169 4.358 4.527 0.000 0.000 0.300 375 F C 2.264 177.583 175.800 -0.802 0.000 1.095 375 F CA 2.052 59.589 58.000 -0.772 0.000 1.249 375 F CB -0.084 38.553 39.000 -0.605 0.000 0.995 375 F HN 0.722 nan 8.300 nan 0.000 0.480 376 Q N -0.696 118.645 119.800 -0.765 0.000 2.030 376 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 376 Q C 2.147 177.471 176.000 -1.126 0.000 0.986 376 Q CA 2.462 57.560 55.803 -1.175 0.000 0.843 376 Q CB -0.628 27.396 28.738 -1.190 0.000 0.904 376 Q HN 0.381 nan 8.270 nan 0.000 0.420 377 T N 1.561 115.728 114.554 -0.645 0.000 2.746 377 T HA -0.110 4.241 4.350 0.000 0.000 0.267 377 T C 1.929 176.408 174.700 -0.369 0.000 1.039 377 T CA 0.944 62.804 62.100 -0.400 0.000 1.142 377 T CB -0.221 68.501 68.868 -0.244 0.000 0.866 377 T HN 0.155 nan 8.240 nan 0.000 0.444 378 L N 0.607 121.592 121.223 -0.397 0.000 2.093 378 L HA -0.100 4.240 4.340 0.000 0.000 0.208 378 L C 2.931 179.614 176.870 -0.313 0.000 1.085 378 L CA 1.134 55.792 54.840 -0.304 0.000 0.755 378 L CB -1.002 40.903 42.059 -0.257 0.000 0.904 378 L HN 0.264 nan 8.230 nan 0.000 0.435 379 T N -1.373 112.859 114.554 -0.537 0.000 2.737 379 T HA -0.164 4.186 4.350 0.000 0.000 0.265 379 T C 1.726 176.359 174.700 -0.110 0.000 1.038 379 T CA 1.226 63.089 62.100 -0.395 0.000 1.144 379 T CB -0.257 68.263 68.868 -0.580 0.000 0.866 379 T HN 0.173 nan 8.240 nan 0.000 0.434 380 Y N 1.776 121.963 120.300 -0.188 0.000 2.352 380 Y HA 0.091 4.641 4.550 0.000 0.000 0.292 380 Y C 2.218 178.045 175.900 -0.122 0.000 1.136 380 Y CA -0.260 57.756 58.100 -0.140 0.000 1.227 380 Y CB -0.719 37.649 38.460 -0.153 0.000 0.991 380 Y HN 0.268 nan 8.280 nan 0.000 0.545 381 N N -0.593 118.100 118.700 -0.012 0.000 2.322 381 N HA 0.077 4.817 4.740 0.000 0.000 0.194 381 N C 1.329 176.820 175.510 -0.032 0.000 1.126 381 N CA 0.840 53.860 53.050 -0.049 0.000 0.845 381 N CB 0.376 38.785 38.487 -0.130 0.000 0.976 381 N HN 0.447 nan 8.380 nan 0.000 0.475 382 G N 1.075 109.866 108.800 -0.016 0.000 2.143 382 G HA2 -0.252 3.708 3.960 0.000 0.000 0.248 382 G HA3 -0.252 3.708 3.960 0.000 0.000 0.248 382 G C 0.764 175.665 174.900 0.002 0.000 0.991 382 G CA 0.165 45.265 45.100 0.001 0.000 0.689 382 G HN 0.350 nan 8.290 nan 0.000 0.522 383 L N -1.749 119.464 121.223 -0.018 0.000 2.408 383 L HA 0.451 4.791 4.340 0.000 0.000 0.215 383 L C 1.109 177.952 176.870 -0.045 0.000 1.081 383 L CA -0.076 54.761 54.840 -0.005 0.000 0.840 383 L CB 0.175 42.246 42.059 0.019 0.000 1.002 383 L HN 0.215 nan 8.230 nan 0.000 0.468 384 F N 2.409 122.227 119.950 -0.219 0.000 2.410 384 F HA 0.410 4.937 4.527 0.000 0.000 0.349 384 F C -2.010 173.680 175.800 -0.184 0.000 1.117 384 F CA -3.199 54.628 58.000 -0.288 0.000 1.104 384 F CB 0.758 39.374 39.000 -0.640 0.000 1.122 384 F HN -0.264 nan 8.300 nan 0.000 0.483 385 P HA -0.011 nan 4.420 nan 0.000 0.261 385 P C -1.467 175.964 177.300 0.218 0.000 1.173 385 P CA 0.287 63.432 63.100 0.074 0.000 0.760 385 P CB 0.548 32.252 31.700 0.008 0.000 0.783 386 Q N 4.279 124.165 119.800 0.144 0.000 2.269 386 Q HA 0.391 4.731 4.340 0.000 0.000 0.263 386 Q C -2.588 173.479 176.000 0.112 0.000 0.983 386 Q CA -2.086 53.810 55.803 0.155 0.000 0.777 386 Q CB 0.898 29.715 28.738 0.131 0.000 1.273 386 Q HN 0.247 nan 8.270 nan 0.000 0.440 387 P HA -0.004 nan 4.420 nan 0.000 0.271 387 P C 0.766 178.186 177.300 0.202 0.000 1.233 387 P CA -0.180 63.014 63.100 0.158 0.000 0.789 387 P CB 0.686 32.462 31.700 0.126 0.000 0.951 388 V N -1.300 118.786 119.914 0.287 0.000 3.078 388 V HA -0.142 3.978 4.120 0.000 0.000 0.265 388 V C 1.798 178.054 176.094 0.270 0.000 1.122 388 V CA 2.031 64.562 62.300 0.386 0.000 1.141 388 V CB -2.218 29.986 31.823 0.634 0.000 0.735 388 V HN 0.741 nan 8.190 nan 0.000 0.498 389 T N -2.677 111.999 114.554 0.203 0.000 3.088 389 T HA 0.025 4.375 4.350 0.000 0.000 0.259 389 T C 0.670 175.422 174.700 0.087 0.000 1.122 389 T CA 0.467 62.652 62.100 0.142 0.000 1.095 389 T CB -0.572 68.373 68.868 0.127 0.000 0.930 389 T HN 0.548 nan 8.240 nan 0.000 0.508 390 D N 1.929 122.377 120.400 0.079 0.000 2.488 390 D HA 0.101 4.741 4.640 0.000 0.000 0.238 390 D C -0.127 176.183 176.300 0.016 0.000 1.138 390 D CA 0.206 54.231 54.000 0.042 0.000 0.873 390 D CB 0.497 41.323 40.800 0.043 0.000 1.183 390 D HN 0.080 nan 8.370 nan 0.000 0.458 391 R N 3.403 123.900 120.500 -0.005 0.000 2.502 391 R HA 0.166 4.506 4.340 0.000 0.000 0.300 391 R C 0.212 176.468 176.300 -0.073 0.000 0.984 391 R CA -0.453 55.636 56.100 -0.018 0.000 0.882 391 R CB 1.350 31.646 30.300 -0.007 0.000 1.180 391 R HN 0.608 nan 8.270 nan 0.000 0.444 392 Q N 0.919 120.650 119.800 -0.116 0.000 2.398 392 Q HA 0.174 4.514 4.340 0.000 0.000 0.204 392 Q C -0.359 175.219 176.000 -0.705 0.000 0.932 392 Q CA 1.022 56.593 55.803 -0.386 0.000 0.916 392 Q CB 0.364 28.835 28.738 -0.444 0.000 1.024 392 Q HN 0.346 nan 8.270 nan 0.000 0.504 393 F N 1.123 121.042 119.950 -0.051 0.000 2.584 393 F HA 0.328 4.855 4.527 0.000 0.000 0.328 393 F C -2.303 173.460 175.800 -0.062 0.000 1.407 393 F CA -2.606 55.361 58.000 -0.055 0.000 1.145 393 F CB 0.938 39.901 39.000 -0.063 0.000 1.440 393 F HN -0.154 nan 8.300 nan 0.000 0.580 394 P HA 0.028 nan 4.420 nan 0.000 0.271 394 P C 0.256 177.556 177.300 0.001 0.000 1.216 394 P CA 0.201 63.305 63.100 0.007 0.000 0.776 394 P CB 0.689 32.380 31.700 -0.014 0.000 0.881 395 N N 1.435 120.121 118.700 -0.024 0.000 2.727 395 N HA -0.184 4.556 4.740 0.000 0.000 0.251 395 N C 0.682 176.136 175.510 -0.094 0.000 1.040 395 N CA 0.669 53.681 53.050 -0.063 0.000 0.712 395 N CB -1.303 37.161 38.487 -0.039 0.000 0.912 395 N HN 0.492 nan 8.380 nan 0.000 0.545 396 Q N -1.276 118.459 119.800 -0.109 0.000 2.230 396 Q HA 0.008 4.348 4.340 0.000 0.000 0.202 396 Q C 1.432 177.300 176.000 -0.220 0.000 0.963 396 Q CA 1.733 57.461 55.803 -0.126 0.000 0.866 396 Q CB 0.149 28.819 28.738 -0.113 0.000 0.931 396 Q HN 0.718 nan 8.270 nan 0.000 0.452 397 c N -1.325 117.044 118.600 -0.385 0.000 2.611 397 c HA 0.284 4.855 4.570 0.000 0.000 0.282 397 c C 1.433 175.138 174.090 -0.642 0.000 1.321 397 c CA 0.200 56.128 56.329 -0.669 0.000 1.747 397 c CB -0.281 41.421 42.510 -1.348 0.000 2.124 397 c HN 0.701 nan 8.230 nan 0.000 0.531 398 G N 1.278 109.791 108.800 -0.479 0.000 2.272 398 G HA2 -0.241 3.720 3.960 0.000 0.000 0.280 398 G HA3 -0.241 3.720 3.960 0.000 0.000 0.280 398 G C -0.243 174.501 174.900 -0.259 0.000 1.067 398 G CA -0.340 44.626 45.100 -0.224 0.000 0.902 398 G HN 0.351 nan 8.290 nan 0.000 0.500 399 F N 0.738 120.441 119.950 -0.411 0.000 2.506 399 F HA 0.578 5.105 4.527 0.000 0.000 0.351 399 F C 1.294 176.912 175.800 -0.303 0.000 1.136 399 F CA 0.465 57.966 58.000 -0.831 0.000 1.298 399 F CB 0.654 38.860 39.000 -1.323 0.000 1.145 399 F HN 0.558 nan 8.300 nan 0.000 0.593 400 H N 0.000 119.248 119.070 0.297 0.000 2.539 400 H HA 0.000 4.556 4.556 0.000 0.000 0.296 400 H CA 0.000 56.229 56.048 0.301 0.000 1.023 400 H CB 0.000 29.919 29.762 0.261 0.000 1.292 400 H HN 0.000 nan 8.280 nan 0.000 0.496