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 1r9o_1_A DATA FIRST_RESID 26 DATA SEQUENCE RGKLPPGPTP LPXXXXXLQI GIKDISKSLT NLSKVYGPVF TLYFGLKPIV DATA SEQUENCE VLHGYEAVKE ALIDLGEEFS GRGIFPLAER ANRGFGIVFS NGKKWKEIRR DATA SEQUENCE FSLMTLRNFG MGKRSIEDRV QEEARCLVEE LRKTKASPCD PTFILGCAPC DATA SEQUENCE NVICSIIFHK RFDYKDQQFL NLMEKLNENI KILSSPWIXX XXXXXPIIDY DATA SEQUENCE FPGTHNKLLK NVAFMKSYIL EKVKEHQESM DMNNPQDFID CFLMKMEKEK DATA SEQUENCE HNQPSEFTIE SLENTAVDLF GAGTETTSTT LRYALLLLLK HPEVTAKVQE DATA SEQUENCE EIERVIGRNR SPCMQDRSHM PYTDAVVHEV QRYIDLLPTS LPHAVTCDIK DATA SEQUENCE FRNYLIPKGT TILISLTSVL HDNKEFPNPE MFDPHHFLDE GGNFKKSKYF DATA SEQUENCE MPFSAGKRIC VGEALAGMEL FLFLTSILQN FNLKSLVDPK NLDTTPVVNG DATA SEQUENCE FASVPPFYQL CFIPIHH 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 26 R HA 0.000 nan 4.340 nan 0.000 0.208 26 R C 0.000 176.324 176.300 0.040 0.000 0.893 26 R CA 0.000 56.119 56.100 0.032 0.000 0.921 26 R CB 0.000 30.316 30.300 0.027 0.000 0.687 27 G N 0.560 109.388 108.800 0.048 0.000 2.473 27 G HA2 0.565 4.534 3.960 0.015 0.000 0.321 27 G HA3 0.565 4.534 3.960 0.015 0.000 0.321 27 G C -1.480 173.469 174.900 0.082 0.000 1.200 27 G CA -0.361 44.776 45.100 0.062 0.000 0.963 27 G HN 0.088 nan 8.290 nan 0.000 0.483 28 K N 2.120 122.587 120.400 0.111 0.000 2.705 28 K HA 0.304 4.633 4.320 0.015 0.000 0.238 28 K C -0.517 176.196 176.600 0.189 0.000 0.996 28 K CA -0.496 55.876 56.287 0.141 0.000 1.007 28 K CB 0.759 33.344 32.500 0.143 0.000 1.206 28 K HN 0.394 nan 8.250 nan 0.000 0.488 29 L N 3.779 125.079 121.223 0.128 0.000 2.453 29 L HA 0.351 4.699 4.340 0.015 0.000 0.261 29 L C -1.915 174.950 176.870 -0.009 0.000 1.179 29 L CA -1.963 52.909 54.840 0.054 0.000 0.813 29 L CB 0.302 42.372 42.059 0.019 0.000 1.110 29 L HN 0.438 nan 8.230 nan 0.000 0.466 30 P HA 0.127 nan 4.420 nan 0.000 0.272 30 P C -2.462 174.749 177.300 -0.147 0.000 1.230 30 P CA -0.923 61.839 63.100 -0.563 0.000 0.788 30 P CB -0.061 31.152 31.700 -0.811 0.000 0.949 31 P HA 0.314 nan 4.420 nan 0.000 0.274 31 P C -0.219 176.958 177.300 -0.205 0.000 1.246 31 P CA 0.199 63.301 63.100 0.004 0.000 0.795 31 P CB 0.831 32.618 31.700 0.146 0.000 1.006 32 G N -0.108 108.439 108.800 -0.422 0.000 2.489 32 G HA2 0.515 4.483 3.960 0.015 0.000 0.305 32 G HA3 0.515 4.483 3.960 0.015 0.000 0.305 32 G C -3.279 171.163 174.900 -0.765 0.000 1.311 32 G CA -0.928 43.598 45.100 -0.957 0.000 0.813 32 G HN 0.268 nan 8.290 nan 0.000 0.480 33 P HA 0.311 nan 4.420 nan 0.000 0.272 33 P C 0.537 177.801 177.300 -0.060 0.000 1.240 33 P CA -0.164 62.872 63.100 -0.108 0.000 0.791 33 P CB 0.393 32.053 31.700 -0.067 0.000 0.978 34 T N -1.195 113.346 114.554 -0.021 0.000 2.918 34 T HA 0.271 4.629 4.350 0.015 0.000 0.302 34 T C -2.246 172.418 174.700 -0.061 0.000 1.045 34 T CA -1.443 60.633 62.100 -0.040 0.000 1.114 34 T CB -0.822 68.025 68.868 -0.036 0.000 0.965 34 T HN 0.209 nan 8.240 nan 0.000 0.540 35 P HA -0.077 nan 4.420 nan 0.000 0.273 35 P C 0.678 177.910 177.300 -0.112 0.000 1.177 35 P CA 0.198 63.249 63.100 -0.081 0.000 0.765 35 P CB 0.032 31.654 31.700 -0.131 0.000 0.780 36 L N -2.534 118.591 121.223 -0.163 0.000 5.060 36 L HA -0.183 4.165 4.340 0.015 0.000 0.408 36 L C -1.437 175.229 176.870 -0.340 0.000 0.917 36 L CA 1.249 55.962 54.840 -0.211 0.000 1.627 36 L CB -3.155 38.853 42.059 -0.085 0.000 1.732 36 L HN 0.500 nan 8.230 nan 0.000 0.611 44 Q N 2.079 121.913 119.800 0.056 0.000 2.337 44 Q HA 0.548 4.896 4.340 0.015 0.000 0.255 44 Q C -0.793 175.250 176.000 0.072 0.000 0.997 44 Q CA -0.031 55.811 55.803 0.064 0.000 0.925 44 Q CB 1.660 30.421 28.738 0.039 0.000 1.212 44 Q HN 0.393 nan 8.270 nan 0.000 0.436 45 I N 1.796 122.429 120.570 0.104 0.000 2.331 45 I HA 0.510 4.689 4.170 0.015 0.000 0.292 45 I C -0.029 176.152 176.117 0.107 0.000 0.998 45 I CA -0.261 61.091 61.300 0.087 0.000 1.267 45 I CB 0.718 38.758 38.000 0.067 0.000 1.386 45 I HN 0.596 nan 8.210 nan 0.000 0.476 46 G N 5.233 114.069 108.800 0.061 0.000 2.531 46 G HA2 0.263 4.232 3.960 0.015 0.000 0.313 46 G HA3 0.263 4.232 3.960 0.015 0.000 0.313 46 G C 0.444 175.346 174.900 0.004 0.000 1.238 46 G CA -0.645 44.490 45.100 0.059 0.000 0.994 46 G HN 0.745 nan 8.290 nan 0.000 0.493 47 I N -0.402 120.173 120.570 0.009 0.000 2.264 47 I HA -0.107 4.072 4.170 0.015 0.000 0.248 47 I C 2.558 178.664 176.117 -0.018 0.000 1.111 47 I CA 1.564 62.850 61.300 -0.024 0.000 1.382 47 I CB -0.065 37.959 38.000 0.040 0.000 1.060 47 I HN 0.521 nan 8.210 nan 0.000 0.418 48 K N 0.036 120.437 120.400 0.001 0.000 2.211 48 K HA -0.140 4.189 4.320 0.015 0.000 0.203 48 K C 1.629 178.224 176.600 -0.008 0.000 1.050 48 K CA 1.421 57.704 56.287 -0.007 0.000 0.945 48 K CB -0.299 32.204 32.500 0.006 0.000 0.732 48 K HN 0.438 nan 8.250 nan 0.000 0.451 49 D N 1.175 121.570 120.400 -0.007 0.000 2.123 49 D HA -0.062 4.587 4.640 0.015 0.000 0.200 49 D C 2.033 178.319 176.300 -0.023 0.000 0.976 49 D CA 0.899 54.895 54.000 -0.007 0.000 0.831 49 D CB -0.071 40.727 40.800 -0.002 0.000 0.974 49 D HN 0.156 nan 8.370 nan 0.000 0.469 50 I N 0.791 121.327 120.570 -0.056 0.000 2.179 50 I HA -0.257 3.922 4.170 0.015 0.000 0.242 50 I C 2.636 178.741 176.117 -0.021 0.000 1.088 50 I CA 0.791 62.045 61.300 -0.078 0.000 1.357 50 I CB -0.238 37.658 38.000 -0.174 0.000 1.051 50 I HN -0.073 nan 8.210 nan 0.000 0.409 51 S N 0.641 116.333 115.700 -0.013 0.000 2.370 51 S HA -0.266 4.213 4.470 0.015 0.000 0.226 51 S C 2.059 176.688 174.600 0.049 0.000 1.033 51 S CA 1.896 60.109 58.200 0.022 0.000 1.011 51 S CB -0.145 63.052 63.200 -0.005 0.000 0.852 51 S HN 0.224 nan 8.310 nan 0.000 0.457 52 K N 1.260 121.675 120.400 0.025 0.000 2.063 52 K HA 0.018 4.347 4.320 0.015 0.000 0.208 52 K C 2.188 178.807 176.600 0.032 0.000 1.048 52 K CA 1.981 58.286 56.287 0.031 0.000 0.928 52 K CB -0.724 31.787 32.500 0.018 0.000 0.713 52 K HN 0.331 nan 8.250 nan 0.000 0.442 53 S N 0.681 116.394 115.700 0.022 0.000 2.368 53 S HA -0.091 4.388 4.470 0.015 0.000 0.225 53 S C 1.794 176.421 174.600 0.045 0.000 1.030 53 S CA 1.403 59.614 58.200 0.018 0.000 0.999 53 S CB -0.349 62.857 63.200 0.010 0.000 0.844 53 S HN 0.256 nan 8.310 nan 0.000 0.459 54 L N 0.979 122.263 121.223 0.102 0.000 2.083 54 L HA -0.120 4.229 4.340 0.015 0.000 0.209 54 L C 2.644 179.599 176.870 0.141 0.000 1.083 54 L CA 1.185 56.158 54.840 0.222 0.000 0.752 54 L CB -1.254 40.956 42.059 0.252 0.000 0.899 54 L HN 0.315 nan 8.230 nan 0.000 0.433 55 T N -0.549 114.053 114.554 0.080 0.000 2.777 55 T HA -0.111 4.247 4.350 0.015 0.000 0.266 55 T C 1.759 176.395 174.700 -0.108 0.000 1.040 55 T CA 1.179 63.255 62.100 -0.039 0.000 1.141 55 T CB -0.194 68.771 68.868 0.162 0.000 0.868 55 T HN 0.291 nan 8.240 nan 0.000 0.444 56 N N 1.366 120.036 118.700 -0.050 0.000 2.120 56 N HA 0.012 4.761 4.740 0.015 0.000 0.188 56 N C 1.883 177.308 175.510 -0.141 0.000 1.024 56 N CA 0.893 53.899 53.050 -0.074 0.000 0.852 56 N CB -0.533 37.925 38.487 -0.047 0.000 1.003 56 N HN 0.344 nan 8.380 nan 0.000 0.424 57 L N 1.052 122.165 121.223 -0.184 0.000 2.131 57 L HA -0.147 4.202 4.340 0.015 0.000 0.210 57 L C 2.410 178.990 176.870 -0.483 0.000 1.092 57 L CA 1.171 55.791 54.840 -0.367 0.000 0.759 57 L CB -0.523 41.171 42.059 -0.609 0.000 0.903 57 L HN 0.248 nan 8.230 nan 0.000 0.435 58 S N -0.495 115.017 115.700 -0.312 0.000 2.423 58 S HA -0.166 4.312 4.470 0.015 0.000 0.231 58 S C 1.863 176.400 174.600 -0.105 0.000 1.014 58 S CA 0.706 58.837 58.200 -0.114 0.000 0.965 58 S CB -0.231 62.777 63.200 -0.319 0.000 0.785 58 S HN 0.404 nan 8.310 nan 0.000 0.495 59 K N 0.657 120.972 120.400 -0.141 0.000 2.148 59 K HA 0.059 4.388 4.320 0.015 0.000 0.204 59 K C 2.002 178.515 176.600 -0.145 0.000 1.050 59 K CA 1.155 57.382 56.287 -0.099 0.000 0.942 59 K CB -0.323 32.128 32.500 -0.082 0.000 0.724 59 K HN 0.301 nan 8.250 nan 0.000 0.446 60 V N 0.082 119.850 119.914 -0.242 0.000 2.256 60 V HA -0.189 3.940 4.120 0.015 0.000 0.240 60 V C 1.634 177.434 176.094 -0.491 0.000 1.036 60 V CA 1.496 63.546 62.300 -0.416 0.000 1.008 60 V CB -0.441 31.014 31.823 -0.614 0.000 0.648 60 V HN 0.181 nan 8.190 nan 0.000 0.453 61 Y N 0.652 120.844 120.300 -0.179 0.000 2.511 61 Y HA 0.492 5.051 4.550 0.014 0.000 0.279 61 Y C 1.344 177.267 175.900 0.037 0.000 1.157 61 Y CA 0.506 58.552 58.100 -0.089 0.000 1.300 61 Y CB -0.225 38.137 38.460 -0.164 0.000 1.052 61 Y HN 0.415 nan 8.280 nan 0.000 0.529 62 G N 0.612 109.501 108.800 0.148 0.000 2.631 62 G HA2 -0.194 3.774 3.960 0.015 0.000 0.504 62 G HA3 -0.194 3.774 3.960 0.015 0.000 0.504 62 G C -1.963 173.119 174.900 0.302 0.000 1.306 62 G CA -0.451 44.764 45.100 0.192 0.000 0.897 62 G HN 0.006 nan 8.290 nan 0.000 0.520 63 P HA 0.092 nan 4.420 nan 0.000 0.222 63 P C 0.530 177.958 177.300 0.213 0.000 1.147 63 P CA 1.457 64.715 63.100 0.265 0.000 0.790 63 P CB 0.167 31.986 31.700 0.198 0.000 0.780 64 V N 1.474 121.514 119.914 0.210 0.000 2.525 64 V HA 0.480 4.609 4.120 0.015 0.000 0.299 64 V C -0.387 175.734 176.094 0.044 0.000 1.034 64 V CA -0.670 61.658 62.300 0.047 0.000 0.863 64 V CB 1.268 33.164 31.823 0.123 0.000 0.999 64 V HN 0.057 nan 8.190 nan 0.000 0.423 65 F N 1.124 121.019 119.950 -0.091 0.000 2.686 65 F HA 0.859 5.395 4.527 0.015 0.000 0.311 65 F C -0.467 175.215 175.800 -0.198 0.000 1.128 65 F CA -0.846 57.050 58.000 -0.173 0.000 0.946 65 F CB 1.598 40.507 39.000 -0.151 0.000 1.336 65 F HN 0.231 nan 8.300 nan 0.000 0.457 66 T N 2.991 117.544 114.554 -0.001 0.000 2.859 66 T HA 0.719 5.078 4.350 0.015 0.000 0.281 66 T C -0.635 174.035 174.700 -0.051 0.000 1.005 66 T CA -0.573 61.462 62.100 -0.108 0.000 1.025 66 T CB 1.383 70.141 68.868 -0.183 0.000 0.977 66 T HN 0.557 nan 8.240 nan 0.000 0.458 67 L N 2.351 123.522 121.223 -0.086 0.000 2.354 67 L HA 0.616 4.965 4.340 0.015 0.000 0.269 67 L C -1.348 175.422 176.870 -0.166 0.000 1.005 67 L CA -1.122 53.690 54.840 -0.047 0.000 0.819 67 L CB 1.800 43.943 42.059 0.141 0.000 1.311 67 L HN 0.648 nan 8.230 nan 0.000 0.423 68 Y N 1.020 121.211 120.300 -0.182 0.000 2.425 68 Y HA 0.476 5.035 4.550 0.015 0.000 0.344 68 Y C -0.726 174.995 175.900 -0.297 0.000 0.969 68 Y CA -0.393 57.669 58.100 -0.063 0.000 1.052 68 Y CB 2.001 40.422 38.460 -0.064 0.000 1.215 68 Y HN 0.247 nan 8.280 nan 0.000 0.451 69 F N 2.520 122.557 119.950 0.145 0.000 2.564 69 F HA 0.604 5.139 4.527 0.015 0.000 0.361 69 F C 0.699 176.570 175.800 0.118 0.000 1.161 69 F CA -0.562 57.501 58.000 0.105 0.000 1.198 69 F CB 0.953 39.994 39.000 0.069 0.000 1.424 69 F HN 0.734 nan 8.300 nan 0.000 0.517 70 G N 0.987 109.914 108.800 0.212 0.000 2.709 70 G HA2 -0.239 3.730 3.960 0.015 0.000 0.228 70 G HA3 -0.239 3.730 3.960 0.015 0.000 0.228 70 G C -0.014 174.985 174.900 0.166 0.000 1.215 70 G CA -0.307 44.886 45.100 0.156 0.000 1.003 70 G HN 0.414 nan 8.290 nan 0.000 0.584 71 L N 1.211 122.536 121.223 0.170 0.000 2.700 71 L HA 0.330 4.679 4.340 0.015 0.000 0.234 71 L C 0.541 177.600 176.870 0.315 0.000 1.156 71 L CA 0.046 54.998 54.840 0.185 0.000 0.946 71 L CB -0.141 41.978 42.059 0.100 0.000 1.216 71 L HN 0.270 nan 8.230 nan 0.000 0.493 72 K N 2.677 123.261 120.400 0.308 0.000 2.267 72 K HA 0.281 4.610 4.320 0.015 0.000 0.282 72 K C -2.406 174.280 176.600 0.142 0.000 1.078 72 K CA -1.667 54.751 56.287 0.219 0.000 0.903 72 K CB 0.905 33.509 32.500 0.173 0.000 1.111 72 K HN -0.081 nan 8.250 nan 0.000 0.475 73 P HA 0.315 nan 4.420 nan 0.000 0.288 73 P C -0.618 176.534 177.300 -0.246 0.000 1.267 73 P CA -0.356 62.404 63.100 -0.566 0.000 0.815 73 P CB 1.198 32.478 31.700 -0.699 0.000 0.989 74 I N 2.727 123.176 120.570 -0.203 0.000 2.447 74 I HA 0.225 4.404 4.170 0.015 0.000 0.287 74 I C -0.126 175.897 176.117 -0.157 0.000 1.023 74 I CA -1.177 60.050 61.300 -0.121 0.000 1.083 74 I CB 2.392 40.360 38.000 -0.053 0.000 1.245 74 I HN -0.012 nan 8.210 nan 0.000 0.434 75 V N 7.445 127.260 119.914 -0.164 0.000 2.432 75 V HA 0.234 4.363 4.120 0.015 0.000 0.271 75 V C 0.192 176.142 176.094 -0.239 0.000 1.046 75 V CA -0.433 61.751 62.300 -0.193 0.000 0.945 75 V CB 1.576 33.321 31.823 -0.131 0.000 0.992 75 V HN 0.366 nan 8.190 nan 0.000 0.471 76 V N 7.111 126.771 119.914 -0.422 0.000 2.481 76 V HA 0.437 4.566 4.120 0.015 0.000 0.286 76 V C -0.014 175.789 176.094 -0.485 0.000 1.042 76 V CA -0.526 61.459 62.300 -0.525 0.000 0.928 76 V CB 1.619 32.903 31.823 -0.898 0.000 0.986 76 V HN 0.600 nan 8.190 nan 0.000 0.462 77 L N 5.153 126.205 121.223 -0.284 0.000 2.305 77 L HA 0.576 4.925 4.340 0.015 0.000 0.284 77 L C -0.405 176.419 176.870 -0.077 0.000 1.013 77 L CA -0.393 54.344 54.840 -0.172 0.000 0.819 77 L CB 1.150 43.083 42.059 -0.210 0.000 1.227 77 L HN 0.655 nan 8.230 nan 0.000 0.417 78 H N 2.997 122.016 119.070 -0.085 0.000 2.667 78 H HA 0.584 5.150 4.556 0.016 0.000 0.353 78 H C -0.243 175.118 175.328 0.056 0.000 1.072 78 H CA 0.326 56.379 56.048 0.007 0.000 1.214 78 H CB 2.264 32.083 29.762 0.095 0.000 1.600 78 H HN 0.760 nan 8.280 nan 0.000 0.527 79 G N 3.590 112.270 108.800 -0.200 0.000 2.788 79 G HA2 -0.281 3.687 3.960 0.015 0.000 0.686 79 G HA3 -0.281 3.687 3.960 0.015 0.000 0.686 79 G C -0.015 174.900 174.900 0.025 0.000 1.147 79 G CA 0.033 45.136 45.100 0.004 0.000 0.755 79 G HN 0.710 nan 8.290 nan 0.000 0.634 80 Y N 0.846 121.109 120.300 -0.062 0.000 2.151 80 Y HA -0.192 4.366 4.550 0.013 0.000 0.284 80 Y C 2.613 178.425 175.900 -0.146 0.000 1.166 80 Y CA 2.844 60.831 58.100 -0.188 0.000 1.163 80 Y CB 0.159 38.358 38.460 -0.436 0.000 0.974 80 Y HN 0.645 nan 8.280 nan 0.000 0.511 81 E N 0.255 120.434 120.200 -0.035 0.000 2.077 81 E HA -0.199 4.159 4.350 0.015 0.000 0.193 81 E C 2.397 178.909 176.600 -0.148 0.000 0.989 81 E CA 1.201 57.527 56.400 -0.122 0.000 0.800 81 E CB -0.675 29.048 29.700 0.038 0.000 0.746 81 E HN 0.611 nan 8.360 nan 0.000 0.452 82 A N 0.900 123.682 122.820 -0.063 0.000 1.929 82 A HA -0.066 4.263 4.320 0.015 0.000 0.216 82 A C 2.605 180.112 177.584 -0.128 0.000 1.176 82 A CA 0.992 53.035 52.037 0.011 0.000 0.628 82 A CB -0.492 18.556 19.000 0.080 0.000 0.816 82 A HN 0.118 nan 8.150 nan 0.000 0.444 83 V N 0.648 120.425 119.914 -0.227 0.000 2.343 83 V HA -0.278 3.851 4.120 0.015 0.000 0.247 83 V C 2.547 178.409 176.094 -0.386 0.000 1.051 83 V CA 2.393 64.503 62.300 -0.317 0.000 1.036 83 V CB -0.679 30.985 31.823 -0.266 0.000 0.654 83 V HN 0.715 nan 8.190 nan 0.000 0.451 84 K N 0.312 120.417 120.400 -0.492 0.000 2.026 84 K HA -0.262 4.067 4.320 0.015 0.000 0.208 84 K C 2.255 178.682 176.600 -0.288 0.000 1.048 84 K CA 2.100 58.097 56.287 -0.482 0.000 0.929 84 K CB -0.228 31.814 32.500 -0.765 0.000 0.713 84 K HN 0.543 nan 8.250 nan 0.000 0.439 85 E N -0.252 119.822 120.200 -0.211 0.000 2.118 85 E HA -0.205 4.154 4.350 0.015 0.000 0.195 85 E C 1.647 178.187 176.600 -0.100 0.000 0.992 85 E CA 1.097 57.463 56.400 -0.056 0.000 0.804 85 E CB -0.058 29.689 29.700 0.078 0.000 0.741 85 E HN 0.465 nan 8.360 nan 0.000 0.458 86 A N 0.575 123.160 122.820 -0.391 0.000 1.832 86 A HA -0.083 4.245 4.320 0.015 0.000 0.214 86 A C 1.990 179.161 177.584 -0.688 0.000 1.242 86 A CA 0.682 52.072 52.037 -1.079 0.000 0.603 86 A CB -0.745 17.115 19.000 -1.900 0.000 0.902 86 A HN 0.248 nan 8.150 nan 0.000 0.455 87 L N -0.219 120.679 121.223 -0.541 0.000 2.079 87 L HA -0.106 4.242 4.340 0.015 0.000 0.210 87 L C 2.245 179.049 176.870 -0.111 0.000 1.081 87 L CA 1.570 56.259 54.840 -0.252 0.000 0.752 87 L CB -0.612 41.293 42.059 -0.256 0.000 0.896 87 L HN 0.441 nan 8.230 nan 0.000 0.433 88 I N -1.527 118.961 120.570 -0.135 0.000 2.681 88 I HA -0.098 4.080 4.170 0.015 0.000 0.247 88 I C 1.753 177.854 176.117 -0.026 0.000 1.091 88 I CA 0.416 61.679 61.300 -0.063 0.000 1.442 88 I CB -0.222 37.729 38.000 -0.081 0.000 1.219 88 I HN 0.098 nan 8.210 nan 0.000 0.451 89 D N 1.160 121.536 120.400 -0.039 0.000 2.219 89 D HA -0.028 4.621 4.640 0.015 0.000 0.205 89 D C 1.236 177.569 176.300 0.055 0.000 0.970 89 D CA 1.252 55.258 54.000 0.010 0.000 0.851 89 D CB 0.126 40.934 40.800 0.013 0.000 0.943 89 D HN 0.288 nan 8.370 nan 0.000 0.488 90 L N 0.351 121.619 121.223 0.074 0.000 3.168 90 L HA 0.337 4.686 4.340 0.015 0.000 0.277 90 L C 1.844 178.831 176.870 0.194 0.000 1.308 90 L CA -0.474 54.468 54.840 0.170 0.000 0.976 90 L CB 1.023 43.275 42.059 0.321 0.000 1.383 90 L HN -0.099 nan 8.230 nan 0.000 0.572 91 G N -0.079 108.790 108.800 0.115 0.000 2.556 91 G HA2 -0.292 3.677 3.960 0.015 0.000 0.220 91 G HA3 -0.292 3.677 3.960 0.015 0.000 0.220 91 G C 1.364 176.350 174.900 0.143 0.000 1.156 91 G CA 0.689 45.860 45.100 0.119 0.000 0.766 91 G HN 0.348 nan 8.290 nan 0.000 0.583 92 E N 0.673 120.944 120.200 0.117 0.000 2.031 92 E HA -0.106 4.253 4.350 0.015 0.000 0.193 92 E C 2.616 179.245 176.600 0.048 0.000 0.994 92 E CA 1.280 57.736 56.400 0.094 0.000 0.800 92 E CB -0.229 29.517 29.700 0.077 0.000 0.752 92 E HN 0.485 nan 8.360 nan 0.000 0.447 93 E N -0.638 119.587 120.200 0.041 0.000 2.153 93 E HA -0.129 4.230 4.350 0.015 0.000 0.194 93 E C 1.340 177.797 176.600 -0.239 0.000 0.988 93 E CA 0.822 57.163 56.400 -0.099 0.000 0.811 93 E CB -0.219 29.412 29.700 -0.115 0.000 0.746 93 E HN 0.211 nan 8.360 nan 0.000 0.466 94 F N -0.280 119.632 119.950 -0.063 0.000 2.641 94 F HA 0.130 4.666 4.527 0.016 0.000 0.302 94 F C 1.510 177.321 175.800 0.018 0.000 1.098 94 F CA -0.039 57.928 58.000 -0.056 0.000 1.318 94 F CB 0.380 39.312 39.000 -0.114 0.000 1.035 94 F HN -0.060 nan 8.300 nan 0.000 0.551 95 S N -1.138 114.583 115.700 0.035 0.000 2.603 95 S HA 0.194 4.672 4.470 0.015 0.000 0.220 95 S C 1.192 175.494 174.600 -0.497 0.000 0.967 95 S CA -0.012 58.091 58.200 -0.162 0.000 0.920 95 S CB -0.558 62.576 63.200 -0.111 0.000 0.773 95 S HN 0.162 nan 8.310 nan 0.000 0.529 96 G N 1.154 109.748 108.800 -0.343 0.000 2.572 96 G HA2 0.507 4.475 3.960 0.015 0.000 0.261 96 G HA3 0.507 4.475 3.960 0.015 0.000 0.261 96 G C -0.541 174.085 174.900 -0.456 0.000 1.197 96 G CA -0.930 43.927 45.100 -0.405 0.000 0.870 96 G HN 0.428 nan 8.290 nan 0.000 0.548 97 R N 0.007 120.271 120.500 -0.392 0.000 2.346 97 R HA 0.534 4.882 4.340 0.015 0.000 0.311 97 R C 0.478 176.722 176.300 -0.093 0.000 0.983 97 R CA -0.241 55.691 56.100 -0.280 0.000 0.880 97 R CB 0.954 31.119 30.300 -0.225 0.000 1.100 97 R HN 0.610 nan 8.270 nan 0.000 0.453 98 G N 5.360 114.142 108.800 -0.031 0.000 2.354 98 G HA2 0.177 4.146 3.960 0.015 0.000 0.266 98 G HA3 0.177 4.146 3.960 0.015 0.000 0.266 98 G C 1.404 176.388 174.900 0.139 0.000 1.242 98 G CA -0.159 44.941 45.100 0.000 0.000 0.923 98 G HN 0.955 nan 8.290 nan 0.000 0.476 99 I N 1.977 122.610 120.570 0.105 0.000 2.210 99 I HA -0.221 3.958 4.170 0.015 0.000 0.249 99 I C 0.859 177.174 176.117 0.330 0.000 1.047 99 I CA 1.156 62.552 61.300 0.160 0.000 1.323 99 I CB -0.502 37.544 38.000 0.078 0.000 1.017 99 I HN 0.436 nan 8.210 nan 0.000 0.427 100 F N -1.143 118.833 119.950 0.045 0.000 2.183 100 F HA -0.114 4.421 4.527 0.014 0.000 0.318 100 F C -2.076 173.761 175.800 0.061 0.000 0.992 100 F CA 0.155 58.203 58.000 0.080 0.000 0.912 100 F CB -1.573 37.465 39.000 0.063 0.000 4.135 100 F HN -0.061 nan 8.300 nan 0.000 0.137 101 P HA 0.127 nan 4.420 nan 0.000 0.249 101 P C -0.586 176.777 177.300 0.105 0.000 1.227 101 P CA 1.346 64.563 63.100 0.195 0.000 0.753 101 P CB 0.053 31.874 31.700 0.201 0.000 0.966 102 L N -3.962 117.313 121.223 0.087 0.000 3.204 102 L HA 0.477 4.825 4.340 0.015 0.000 0.300 102 L C -0.316 176.532 176.870 -0.037 0.000 0.932 102 L CA -0.369 54.463 54.840 -0.013 0.000 1.041 102 L CB -0.198 41.790 42.059 -0.119 0.000 1.617 102 L HN -0.329 nan 8.230 nan 0.000 0.369 103 A N -0.447 122.328 122.820 -0.076 0.000 2.358 103 A HA 0.487 4.816 4.320 0.015 0.000 0.223 103 A C -0.449 177.058 177.584 -0.129 0.000 1.218 103 A CA 0.493 52.481 52.037 -0.081 0.000 0.942 103 A CB 0.012 18.994 19.000 -0.030 0.000 1.005 103 A HN 0.713 nan 8.150 nan 0.000 0.514 104 E N 0.168 120.275 120.200 -0.155 0.000 3.439 104 E HA -0.171 4.187 4.350 0.015 0.000 0.149 104 E C 0.207 176.759 176.600 -0.079 0.000 1.846 104 E CA 0.195 56.502 56.400 -0.154 0.000 0.770 104 E CB -1.094 28.461 29.700 -0.241 0.000 1.082 104 E HN 0.430 nan 8.360 nan 0.000 0.357 105 R N 0.907 121.375 120.500 -0.052 0.000 2.341 105 R HA -0.008 4.341 4.340 0.015 0.000 0.213 105 R C 1.883 178.174 176.300 -0.015 0.000 1.082 105 R CA 1.108 57.196 56.100 -0.020 0.000 1.017 105 R CB -0.295 29.997 30.300 -0.013 0.000 0.860 105 R HN 0.508 nan 8.270 nan 0.000 0.473 106 A N 1.311 124.114 122.820 -0.028 0.000 2.125 106 A HA -0.183 4.146 4.320 0.015 0.000 0.219 106 A C 0.717 178.303 177.584 0.003 0.000 1.156 106 A CA 0.962 52.989 52.037 -0.017 0.000 0.671 106 A CB -0.461 18.525 19.000 -0.025 0.000 0.794 106 A HN 0.512 nan 8.150 nan 0.000 0.459 107 N N -1.365 117.344 118.700 0.016 0.000 2.699 107 N HA -0.156 4.593 4.740 0.015 0.000 0.257 107 N C 0.318 175.920 175.510 0.152 0.000 1.077 107 N CA 0.822 53.929 53.050 0.096 0.000 0.702 107 N CB -1.027 37.519 38.487 0.099 0.000 0.886 107 N HN 0.454 nan 8.380 nan 0.000 0.549 108 R N 0.184 120.727 120.500 0.072 0.000 2.280 108 R HA 0.082 4.431 4.340 0.015 0.000 0.207 108 R C 1.836 178.281 176.300 0.242 0.000 1.043 108 R CA 1.070 57.244 56.100 0.122 0.000 1.006 108 R CB -0.591 29.669 30.300 -0.068 0.000 0.885 108 R HN 0.491 nan 8.270 nan 0.000 0.467 109 G N -0.602 108.319 108.800 0.203 0.000 3.186 109 G HA2 -0.097 3.872 3.960 0.015 0.000 0.214 109 G HA3 -0.097 3.872 3.960 0.015 0.000 0.214 109 G C 0.307 175.200 174.900 -0.012 0.000 1.222 109 G CA -0.090 45.086 45.100 0.127 0.000 0.921 109 G HN 0.179 nan 8.290 nan 0.000 0.504 110 F N -0.186 119.818 119.950 0.090 0.000 2.688 110 F HA 0.358 4.894 4.527 0.015 0.000 0.310 110 F C 1.596 177.443 175.800 0.079 0.000 1.098 110 F CA -0.381 57.660 58.000 0.068 0.000 1.228 110 F CB 0.917 39.943 39.000 0.043 0.000 1.042 110 F HN 0.151 nan 8.300 nan 0.000 0.557 111 G N -0.033 108.888 108.800 0.201 0.000 3.134 111 G HA2 0.348 4.317 3.960 0.015 0.000 0.158 111 G HA3 0.348 4.317 3.960 0.015 0.000 0.158 111 G C 0.944 175.929 174.900 0.143 0.000 1.334 111 G CA -0.184 45.017 45.100 0.170 0.000 1.001 111 G HN 0.018 nan 8.290 nan 0.000 0.600 112 I N -0.860 119.784 120.570 0.122 0.000 3.136 112 I HA 0.066 4.245 4.170 0.015 0.000 0.262 112 I C 2.686 178.873 176.117 0.117 0.000 1.132 112 I CA 0.153 61.551 61.300 0.162 0.000 1.450 112 I CB -0.173 37.896 38.000 0.115 0.000 1.315 112 I HN 0.130 nan 8.210 nan 0.000 0.460 113 V N 1.099 120.945 119.914 -0.114 0.000 2.282 113 V HA -0.285 3.844 4.120 0.015 0.000 0.249 113 V C 1.596 177.317 176.094 -0.621 0.000 1.057 113 V CA 2.180 64.195 62.300 -0.475 0.000 1.032 113 V CB -0.667 30.619 31.823 -0.896 0.000 0.645 113 V HN 0.331 nan 8.190 nan 0.000 0.447 114 F N 0.160 120.090 119.950 -0.034 0.000 2.647 114 F HA 0.310 4.847 4.527 0.016 0.000 0.300 114 F C 1.146 176.916 175.800 -0.050 0.000 1.106 114 F CA -0.024 57.933 58.000 -0.073 0.000 1.313 114 F CB -0.042 38.887 39.000 -0.118 0.000 1.007 114 F HN 0.113 nan 8.300 nan 0.000 0.536 115 S N -0.338 115.418 115.700 0.094 0.000 2.713 115 S HA 0.596 5.075 4.470 0.015 0.000 0.283 115 S C -0.312 174.285 174.600 -0.005 0.000 1.161 115 S CA -0.615 57.620 58.200 0.058 0.000 0.999 115 S CB 2.036 65.285 63.200 0.083 0.000 1.039 115 S HN 0.132 nan 8.310 nan 0.000 0.548 116 N N -1.116 117.582 118.700 -0.003 0.000 2.774 116 N HA 0.634 5.383 4.740 0.015 0.000 0.264 116 N C 0.357 175.897 175.510 0.050 0.000 1.415 116 N CA 0.298 53.317 53.050 -0.052 0.000 0.815 116 N CB 1.385 39.810 38.487 -0.103 0.000 1.514 116 N HN 1.144 nan 8.380 nan 0.000 0.523 117 G N 1.221 110.048 108.800 0.045 0.000 2.564 117 G HA2 -0.366 3.603 3.960 0.015 0.000 0.273 117 G HA3 -0.366 3.603 3.960 0.015 0.000 0.273 117 G C 0.801 175.788 174.900 0.145 0.000 1.242 117 G CA 0.930 46.076 45.100 0.077 0.000 0.951 117 G HN 0.721 nan 8.290 nan 0.000 0.564 118 K N 0.547 120.988 120.400 0.067 0.000 2.097 118 K HA -0.123 4.206 4.320 0.015 0.000 0.206 118 K C 2.503 179.107 176.600 0.006 0.000 1.049 118 K CA 2.170 58.482 56.287 0.042 0.000 0.933 118 K CB -0.262 32.245 32.500 0.013 0.000 0.717 118 K HN 0.508 nan 8.250 nan 0.000 0.442 119 K N -0.120 120.269 120.400 -0.020 0.000 2.002 119 K HA -0.218 4.111 4.320 0.015 0.000 0.209 119 K C 1.940 178.511 176.600 -0.048 0.000 1.048 119 K CA 1.821 58.053 56.287 -0.092 0.000 0.930 119 K CB -0.547 31.862 32.500 -0.151 0.000 0.714 119 K HN 0.380 nan 8.250 nan 0.000 0.438 120 W N 1.914 123.148 121.300 -0.111 0.000 2.335 120 W HA -0.200 4.468 4.660 0.013 0.000 0.311 120 W C 2.056 178.552 176.519 -0.038 0.000 1.213 120 W CA 2.314 59.616 57.345 -0.072 0.000 1.274 120 W CB -0.357 29.062 29.460 -0.069 0.000 1.148 120 W HN 0.130 nan 8.180 nan 0.000 0.498 121 K N 0.645 120.995 120.400 -0.082 0.000 2.020 121 K HA -0.245 4.084 4.320 0.015 0.000 0.212 121 K C 1.952 178.364 176.600 -0.314 0.000 1.050 121 K CA 2.520 58.613 56.287 -0.323 0.000 0.929 121 K CB -0.558 31.927 32.500 -0.025 0.000 0.714 121 K HN 0.325 nan 8.250 nan 0.000 0.443 122 E N -0.123 119.981 120.200 -0.161 0.000 2.072 122 E HA -0.130 4.229 4.350 0.015 0.000 0.190 122 E C 2.183 178.769 176.600 -0.023 0.000 0.982 122 E CA 1.390 57.760 56.400 -0.051 0.000 0.803 122 E CB -0.132 29.556 29.700 -0.019 0.000 0.755 122 E HN 0.361 nan 8.360 nan 0.000 0.453 123 I N 0.923 121.381 120.570 -0.187 0.000 2.315 123 I HA -0.214 3.965 4.170 0.015 0.000 0.248 123 I C 2.776 178.910 176.117 0.028 0.000 1.117 123 I CA 0.741 62.009 61.300 -0.052 0.000 1.404 123 I CB -0.242 37.712 38.000 -0.076 0.000 1.071 123 I HN 0.028 nan 8.210 nan 0.000 0.419 124 R N 1.221 121.551 120.500 -0.284 0.000 2.081 124 R HA -0.209 4.140 4.340 0.015 0.000 0.235 124 R C 2.427 178.625 176.300 -0.171 0.000 1.131 124 R CA 1.575 57.474 56.100 -0.335 0.000 0.960 124 R CB -0.206 29.537 30.300 -0.930 0.000 0.856 124 R HN 0.155 nan 8.270 nan 0.000 0.436 125 R N 0.298 120.691 120.500 -0.177 0.000 2.073 125 R HA -0.152 4.197 4.340 0.015 0.000 0.234 125 R C 2.107 178.412 176.300 0.008 0.000 1.134 125 R CA 1.928 57.976 56.100 -0.087 0.000 0.952 125 R CB -1.272 28.982 30.300 -0.075 0.000 0.850 125 R HN 0.271 nan 8.270 nan 0.000 0.433 126 F N 0.731 120.678 119.950 -0.004 0.000 2.095 126 F HA -0.192 4.345 4.527 0.017 0.000 0.298 126 F C 2.021 177.858 175.800 0.062 0.000 1.104 126 F CA 2.176 60.188 58.000 0.020 0.000 1.232 126 F CB -0.530 38.550 39.000 0.133 0.000 0.987 126 F HN 0.054 nan 8.300 nan 0.000 0.475 127 S N 0.895 116.691 115.700 0.160 0.000 2.356 127 S HA -0.186 4.293 4.470 0.015 0.000 0.223 127 S C 1.851 176.476 174.600 0.042 0.000 1.032 127 S CA 1.284 59.618 58.200 0.224 0.000 1.005 127 S CB -0.765 62.654 63.200 0.365 0.000 0.867 127 S HN 0.442 nan 8.310 nan 0.000 0.449 128 L N 1.794 123.014 121.223 -0.005 0.000 1.971 128 L HA -0.150 4.199 4.340 0.015 0.000 0.215 128 L C 2.169 179.019 176.870 -0.034 0.000 1.072 128 L CA 1.885 56.709 54.840 -0.026 0.000 0.758 128 L CB -0.556 41.476 42.059 -0.045 0.000 0.889 128 L HN 0.213 nan 8.230 nan 0.000 0.433 129 M N -1.235 118.317 119.600 -0.080 0.000 2.159 129 M HA -0.147 4.342 4.480 0.015 0.000 0.263 129 M C 2.218 178.525 176.300 0.012 0.000 1.063 129 M CA 2.012 57.298 55.300 -0.024 0.000 1.110 129 M CB -1.938 30.580 32.600 -0.138 0.000 1.374 129 M HN 0.312 nan 8.290 nan 0.000 0.411 130 T N 1.144 115.570 114.554 -0.212 0.000 2.777 130 T HA -0.058 4.301 4.350 0.015 0.000 0.266 130 T C 1.804 176.485 174.700 -0.030 0.000 1.040 130 T CA 0.818 62.799 62.100 -0.199 0.000 1.141 130 T CB -0.124 68.476 68.868 -0.446 0.000 0.868 130 T HN 0.114 nan 8.240 nan 0.000 0.444 131 L N 0.980 122.210 121.223 0.011 0.000 2.362 131 L HA 0.115 4.463 4.340 0.015 0.000 0.219 131 L C 1.842 178.703 176.870 -0.015 0.000 1.134 131 L CA 1.398 56.244 54.840 0.010 0.000 0.807 131 L CB -0.837 41.224 42.059 0.003 0.000 0.927 131 L HN 0.188 nan 8.230 nan 0.000 0.447 132 R N -0.485 120.023 120.500 0.014 0.000 2.586 132 R HA 0.164 4.512 4.340 0.015 0.000 0.306 132 R C -0.045 176.174 176.300 -0.137 0.000 1.079 132 R CA -0.103 56.005 56.100 0.012 0.000 1.083 132 R CB -0.259 30.123 30.300 0.138 0.000 1.306 132 R HN 0.263 nan 8.270 nan 0.000 0.567 133 N N -0.039 118.554 118.700 -0.179 0.000 2.815 133 N HA -0.184 4.565 4.740 0.015 0.000 0.248 133 N C -1.507 173.661 175.510 -0.570 0.000 1.110 133 N CA 0.296 53.145 53.050 -0.335 0.000 0.699 133 N CB -0.684 37.573 38.487 -0.383 0.000 1.040 133 N HN 0.108 nan 8.380 nan 0.000 0.555 134 F N 0.315 120.201 119.950 -0.108 0.000 2.449 134 F HA 0.516 5.049 4.527 0.011 0.000 0.342 134 F C 1.376 177.092 175.800 -0.141 0.000 1.127 134 F CA 0.157 58.087 58.000 -0.116 0.000 0.975 134 F CB 1.751 40.674 39.000 -0.128 0.000 1.146 134 F HN 0.064 nan 8.300 nan 0.000 0.444 135 G N 3.423 112.237 108.800 0.025 0.000 2.147 135 G HA2 -0.306 3.663 3.960 0.015 0.000 0.244 135 G HA3 -0.306 3.663 3.960 0.015 0.000 0.244 135 G C 0.361 175.239 174.900 -0.037 0.000 1.005 135 G CA 0.217 45.312 45.100 -0.008 0.000 0.713 135 G HN 0.644 nan 8.290 nan 0.000 0.515 136 M N -0.012 119.555 119.600 -0.056 0.000 2.504 136 M HA 0.429 4.918 4.480 0.015 0.000 0.370 136 M C 1.049 177.309 176.300 -0.066 0.000 1.110 136 M CA 0.935 56.205 55.300 -0.050 0.000 0.938 136 M CB 0.673 33.247 32.600 -0.044 0.000 1.460 136 M HN 1.481 nan 8.290 nan 0.000 0.535 137 G N 1.110 109.870 108.800 -0.066 0.000 2.710 137 G HA2 -0.206 3.763 3.960 0.015 0.000 0.668 137 G HA3 -0.206 3.763 3.960 0.015 0.000 0.668 137 G C -0.227 174.629 174.900 -0.073 0.000 1.320 137 G CA -0.614 44.446 45.100 -0.067 0.000 0.860 137 G HN 0.401 nan 8.290 nan 0.000 0.538 138 K N -0.284 120.082 120.400 -0.057 0.000 2.305 138 K HA 0.060 4.389 4.320 0.015 0.000 0.199 138 K C 1.644 178.212 176.600 -0.054 0.000 1.047 138 K CA 0.327 56.578 56.287 -0.060 0.000 0.976 138 K CB 0.195 32.671 32.500 -0.041 0.000 0.765 138 K HN 0.480 nan 8.250 nan 0.000 0.474 139 R N 2.295 122.776 120.500 -0.031 0.000 2.570 139 R HA -0.012 4.336 4.340 0.015 0.000 0.277 139 R C -0.144 176.138 176.300 -0.030 0.000 1.039 139 R CA 0.077 56.171 56.100 -0.010 0.000 1.065 139 R CB 0.535 30.856 30.300 0.035 0.000 0.964 139 R HN 0.071 nan 8.270 nan 0.000 0.428 140 S N 4.256 119.938 115.700 -0.030 0.000 2.652 140 S HA 0.185 4.664 4.470 0.015 0.000 0.270 140 S C 1.645 176.229 174.600 -0.027 0.000 1.243 140 S CA -1.067 57.105 58.200 -0.047 0.000 0.999 140 S CB 0.935 64.105 63.200 -0.051 0.000 0.973 140 S HN 0.536 nan 8.310 nan 0.000 0.544 141 I N 0.949 121.494 120.570 -0.042 0.000 2.179 141 I HA -0.126 4.052 4.170 0.015 0.000 0.242 141 I C 2.680 178.786 176.117 -0.019 0.000 1.088 141 I CA 1.737 63.020 61.300 -0.029 0.000 1.357 141 I CB -1.680 36.293 38.000 -0.045 0.000 1.051 141 I HN 0.959 nan 8.210 nan 0.000 0.409 142 E N 1.015 121.199 120.200 -0.026 0.000 2.130 142 E HA -0.279 4.080 4.350 0.015 0.000 0.196 142 E C 1.896 178.500 176.600 0.007 0.000 0.998 142 E CA 1.550 57.941 56.400 -0.014 0.000 0.806 142 E CB 0.008 29.700 29.700 -0.013 0.000 0.738 142 E HN 0.356 nan 8.360 nan 0.000 0.459 143 D N 0.040 120.445 120.400 0.007 0.000 2.104 143 D HA -0.175 4.474 4.640 0.015 0.000 0.194 143 D C 2.082 178.403 176.300 0.035 0.000 0.994 143 D CA 1.150 55.161 54.000 0.019 0.000 0.830 143 D CB 0.022 40.831 40.800 0.015 0.000 0.959 143 D HN 0.224 nan 8.370 nan 0.000 0.452 144 R N 0.073 120.595 120.500 0.036 0.000 2.081 144 R HA -0.075 4.274 4.340 0.015 0.000 0.235 144 R C 2.491 178.841 176.300 0.083 0.000 1.131 144 R CA 0.712 56.844 56.100 0.054 0.000 0.960 144 R CB -0.285 30.045 30.300 0.050 0.000 0.856 144 R HN 0.102 nan 8.270 nan 0.000 0.436 145 V N 1.266 121.218 119.914 0.064 0.000 2.427 145 V HA -0.218 3.911 4.120 0.015 0.000 0.248 145 V C 2.215 178.398 176.094 0.148 0.000 1.051 145 V CA 1.635 63.985 62.300 0.085 0.000 1.048 145 V CB -0.476 31.307 31.823 -0.066 0.000 0.666 145 V HN 0.338 nan 8.190 nan 0.000 0.456 146 Q N -0.302 119.553 119.800 0.092 0.000 2.124 146 Q HA -0.248 4.100 4.340 0.015 0.000 0.202 146 Q C 2.342 178.412 176.000 0.116 0.000 0.977 146 Q CA 1.789 57.654 55.803 0.103 0.000 0.850 146 Q CB -0.121 28.655 28.738 0.063 0.000 0.901 146 Q HN 0.727 nan 8.270 nan 0.000 0.429 147 E N 0.764 121.022 120.200 0.096 0.000 2.047 147 E HA -0.237 4.122 4.350 0.015 0.000 0.191 147 E C 1.762 178.421 176.600 0.098 0.000 0.987 147 E CA 0.974 57.418 56.400 0.073 0.000 0.799 147 E CB 0.163 29.890 29.700 0.045 0.000 0.752 147 E HN 0.144 nan 8.360 nan 0.000 0.449 148 E N 0.495 120.790 120.200 0.159 0.000 2.110 148 E HA -0.158 4.201 4.350 0.015 0.000 0.193 148 E C 1.693 178.379 176.600 0.143 0.000 0.988 148 E CA 1.344 57.847 56.400 0.170 0.000 0.804 148 E CB -0.309 29.554 29.700 0.272 0.000 0.745 148 E HN 0.363 nan 8.360 nan 0.000 0.458 149 A N 0.709 123.720 122.820 0.317 0.000 1.883 149 A HA -0.240 4.089 4.320 0.015 0.000 0.217 149 A C 2.227 179.874 177.584 0.105 0.000 1.186 149 A CA 1.872 54.079 52.037 0.285 0.000 0.624 149 A CB -0.549 18.673 19.000 0.369 0.000 0.822 149 A HN 0.202 nan 8.150 nan 0.000 0.444 150 R N -1.057 119.494 120.500 0.085 0.000 2.091 150 R HA -0.171 4.177 4.340 0.015 0.000 0.238 150 R C 2.280 178.576 176.300 -0.007 0.000 1.136 150 R CA 1.679 57.798 56.100 0.033 0.000 0.959 150 R CB -0.721 29.593 30.300 0.024 0.000 0.856 150 R HN 0.657 nan 8.270 nan 0.000 0.437 151 C N 0.289 119.576 119.300 -0.023 0.000 2.440 151 C HA -0.049 4.420 4.460 0.015 0.000 0.278 151 C C 2.511 177.413 174.990 -0.147 0.000 1.295 151 C CA 0.042 58.999 59.018 -0.102 0.000 1.738 151 C CB -0.882 26.794 27.740 -0.107 0.000 1.987 151 C HN 0.462 nan 8.230 nan 0.000 0.492 152 L N 1.155 122.327 121.223 -0.086 0.000 2.042 152 L HA -0.086 4.262 4.340 0.015 0.000 0.210 152 L C 2.436 179.265 176.870 -0.067 0.000 1.076 152 L CA 1.939 56.719 54.840 -0.099 0.000 0.749 152 L CB -0.794 41.130 42.059 -0.225 0.000 0.893 152 L HN 0.197 nan 8.230 nan 0.000 0.432 153 V N -0.409 119.514 119.914 0.014 0.000 2.343 153 V HA -0.243 3.885 4.120 0.015 0.000 0.247 153 V C 2.673 178.843 176.094 0.126 0.000 1.051 153 V CA 1.778 64.166 62.300 0.146 0.000 1.036 153 V CB -0.550 31.333 31.823 0.100 0.000 0.654 153 V HN 0.452 nan 8.190 nan 0.000 0.451 154 E N 0.051 120.256 120.200 0.009 0.000 2.085 154 E HA -0.191 4.168 4.350 0.015 0.000 0.194 154 E C 2.301 178.876 176.600 -0.043 0.000 0.994 154 E CA 1.164 57.556 56.400 -0.013 0.000 0.801 154 E CB -0.215 29.445 29.700 -0.067 0.000 0.743 154 E HN 0.488 nan 8.360 nan 0.000 0.453 155 E N -0.011 120.106 120.200 -0.138 0.000 2.077 155 E HA -0.154 4.205 4.350 0.015 0.000 0.193 155 E C 2.261 178.781 176.600 -0.134 0.000 0.989 155 E CA 0.714 57.011 56.400 -0.171 0.000 0.800 155 E CB -0.262 29.264 29.700 -0.290 0.000 0.746 155 E HN 0.341 nan 8.360 nan 0.000 0.452 156 L N 0.342 121.455 121.223 -0.184 0.000 2.131 156 L HA -0.141 4.208 4.340 0.015 0.000 0.210 156 L C 2.567 179.323 176.870 -0.190 0.000 1.092 156 L CA 0.925 55.509 54.840 -0.428 0.000 0.759 156 L CB -0.250 41.311 42.059 -0.830 0.000 0.903 156 L HN 0.030 nan 8.230 nan 0.000 0.435 157 R N 0.149 120.730 120.500 0.135 0.000 2.115 157 R HA -0.127 4.222 4.340 0.015 0.000 0.230 157 R C 2.075 178.426 176.300 0.084 0.000 1.111 157 R CA 0.884 57.122 56.100 0.229 0.000 0.976 157 R CB -0.158 30.263 30.300 0.201 0.000 0.870 157 R HN 0.347 nan 8.270 nan 0.000 0.445 158 K N 0.203 120.615 120.400 0.020 0.000 2.362 158 K HA -0.066 4.263 4.320 0.015 0.000 0.200 158 K C 1.710 178.315 176.600 0.009 0.000 1.046 158 K CA 1.509 57.801 56.287 0.009 0.000 0.952 158 K CB 0.017 32.511 32.500 -0.010 0.000 0.753 158 K HN 0.281 nan 8.250 nan 0.000 0.466 159 T N -1.121 113.428 114.554 -0.009 0.000 3.160 159 T HA 0.023 4.381 4.350 0.015 0.000 0.257 159 T C 0.396 175.120 174.700 0.039 0.000 1.147 159 T CA -0.109 61.997 62.100 0.009 0.000 1.064 159 T CB -0.050 68.815 68.868 -0.006 0.000 0.949 159 T HN -0.043 nan 8.240 nan 0.000 0.526 160 K N 0.837 121.268 120.400 0.052 0.000 3.012 160 K HA -0.239 4.090 4.320 0.015 0.000 0.259 160 K C 0.938 177.582 176.600 0.074 0.000 0.989 160 K CA 0.786 57.112 56.287 0.066 0.000 0.728 160 K CB -2.679 29.849 32.500 0.045 0.000 1.260 160 K HN 1.289 nan 8.250 nan 0.000 0.480 161 A N -1.531 121.346 122.820 0.095 0.000 2.847 161 A HA -0.280 4.048 4.320 0.015 0.000 0.263 161 A C 0.644 178.266 177.584 0.064 0.000 1.391 161 A CA 1.552 53.646 52.037 0.095 0.000 0.866 161 A CB -2.176 16.881 19.000 0.095 0.000 1.057 161 A HN 1.160 nan 8.150 nan 0.000 0.673 162 S N -1.385 114.352 115.700 0.061 0.000 2.654 162 S HA 0.727 5.205 4.470 0.015 0.000 0.283 162 S C -2.319 172.312 174.600 0.052 0.000 1.180 162 S CA -1.615 56.613 58.200 0.046 0.000 1.021 162 S CB 1.091 64.315 63.200 0.039 0.000 1.018 162 S HN 0.195 nan 8.310 nan 0.000 0.532 163 P HA 0.143 nan 4.420 nan 0.000 0.261 163 P C -0.661 176.670 177.300 0.052 0.000 1.173 163 P CA -0.043 63.081 63.100 0.040 0.000 0.760 163 P CB 0.064 31.789 31.700 0.043 0.000 0.783 164 C N 3.893 123.225 119.300 0.053 0.000 2.609 164 C HA 0.500 4.968 4.460 0.015 0.000 0.313 164 C C -0.999 173.970 174.990 -0.036 0.000 1.175 164 C CA -0.615 58.438 59.018 0.058 0.000 1.434 164 C CB 1.145 28.980 27.740 0.159 0.000 2.005 164 C HN 0.565 nan 8.230 nan 0.000 0.471 165 D N 5.899 126.243 120.400 -0.093 0.000 2.317 165 D HA 0.398 5.047 4.640 0.015 0.000 0.234 165 D C -1.224 174.975 176.300 -0.168 0.000 1.112 165 D CA -2.010 51.797 54.000 -0.322 0.000 0.840 165 D CB 1.555 42.192 40.800 -0.273 0.000 1.078 165 D HN 0.522 nan 8.370 nan 0.000 0.486 166 P HA -0.022 nan 4.420 nan 0.000 0.245 166 P C 0.953 178.213 177.300 -0.067 0.000 1.212 166 P CA 0.194 63.266 63.100 -0.046 0.000 0.774 166 P CB 0.261 32.027 31.700 0.111 0.000 0.999 167 T N 0.290 114.773 114.554 -0.119 0.000 2.624 167 T HA -0.230 4.128 4.350 0.015 0.000 0.268 167 T C 1.344 176.043 174.700 -0.002 0.000 1.041 167 T CA 1.631 63.695 62.100 -0.061 0.000 1.159 167 T CB -0.995 67.843 68.868 -0.051 0.000 0.863 167 T HN 0.080 nan 8.240 nan 0.000 0.434 168 F N 1.420 121.320 119.950 -0.083 0.000 2.084 168 F HA 0.015 4.551 4.527 0.016 0.000 0.296 168 F C 2.112 177.860 175.800 -0.085 0.000 1.111 168 F CA 0.865 58.817 58.000 -0.079 0.000 1.224 168 F CB -0.572 38.395 39.000 -0.054 0.000 0.991 168 F HN 0.082 nan 8.300 nan 0.000 0.471 169 I N 0.266 120.718 120.570 -0.197 0.000 2.208 169 I HA -0.331 3.848 4.170 0.015 0.000 0.245 169 I C 2.248 178.198 176.117 -0.279 0.000 1.097 169 I CA 1.347 62.503 61.300 -0.241 0.000 1.363 169 I CB -0.573 37.403 38.000 -0.041 0.000 1.051 169 I HN 0.193 nan 8.210 nan 0.000 0.413 170 L N 0.204 121.316 121.223 -0.184 0.000 2.362 170 L HA -0.061 4.288 4.340 0.015 0.000 0.219 170 L C 2.474 179.250 176.870 -0.157 0.000 1.134 170 L CA 0.926 55.686 54.840 -0.133 0.000 0.807 170 L CB -0.871 41.173 42.059 -0.026 0.000 0.927 170 L HN 0.306 nan 8.230 nan 0.000 0.447 171 G N -0.901 107.749 108.800 -0.249 0.000 2.411 171 G HA2 -0.156 3.813 3.960 0.015 0.000 0.213 171 G HA3 -0.156 3.813 3.960 0.015 0.000 0.213 171 G C 1.575 176.272 174.900 -0.338 0.000 1.166 171 G CA 0.586 45.538 45.100 -0.247 0.000 0.802 171 G HN 0.366 nan 8.290 nan 0.000 0.533 172 C N 1.282 120.217 119.300 -0.608 0.000 2.413 172 C HA 0.120 4.589 4.460 0.015 0.000 0.276 172 C C 3.490 178.301 174.990 -0.299 0.000 1.248 172 C CA 0.784 59.439 59.018 -0.605 0.000 1.742 172 C CB -1.031 25.859 27.740 -1.416 0.000 2.017 172 C HN 0.554 nan 8.230 nan 0.000 0.481 173 A N 1.986 124.603 122.820 -0.339 0.000 1.849 173 A HA -0.152 4.177 4.320 0.015 0.000 0.217 173 A C 0.276 177.897 177.584 0.061 0.000 1.202 173 A CA 2.264 54.186 52.037 -0.191 0.000 0.629 173 A CB -1.992 16.674 19.000 -0.558 0.000 0.834 173 A HN 0.444 nan 8.150 nan 0.000 0.447 174 P HA -0.131 nan 4.420 nan 0.000 0.216 174 P C 1.868 179.269 177.300 0.168 0.000 1.150 174 P CA 1.300 64.531 63.100 0.219 0.000 0.837 174 P CB -0.306 31.497 31.700 0.171 0.000 0.786 175 C N -0.633 118.762 119.300 0.158 0.000 2.432 175 C HA -0.111 4.358 4.460 0.015 0.000 0.277 175 C C 2.566 177.810 174.990 0.424 0.000 1.249 175 C CA 1.299 60.483 59.018 0.277 0.000 1.725 175 C CB -2.097 25.741 27.740 0.162 0.000 2.028 175 C HN 0.176 nan 8.230 nan 0.000 0.477 176 N N 0.395 119.346 118.700 0.418 0.000 2.205 176 N HA -0.095 4.653 4.740 0.015 0.000 0.186 176 N C 1.653 177.275 175.510 0.187 0.000 1.015 176 N CA 1.500 54.733 53.050 0.304 0.000 0.862 176 N CB -0.340 38.225 38.487 0.129 0.000 0.986 176 N HN 0.461 nan 8.380 nan 0.000 0.429 177 V N 1.191 121.207 119.914 0.169 0.000 2.358 177 V HA -0.159 3.970 4.120 0.015 0.000 0.246 177 V C 2.183 178.279 176.094 0.004 0.000 1.047 177 V CA 0.935 63.300 62.300 0.108 0.000 1.035 177 V CB -0.257 31.651 31.823 0.142 0.000 0.658 177 V HN 0.228 nan 8.190 nan 0.000 0.452 178 I N -0.410 120.131 120.570 -0.048 0.000 2.252 178 I HA -0.205 3.974 4.170 0.015 0.000 0.245 178 I C 2.634 178.519 176.117 -0.386 0.000 1.102 178 I CA 1.336 62.445 61.300 -0.317 0.000 1.385 178 I CB -1.508 36.145 38.000 -0.579 0.000 1.064 178 I HN 0.370 nan 8.210 nan 0.000 0.414 179 C N 0.154 119.422 119.300 -0.053 0.000 2.413 179 C HA -0.167 4.302 4.460 0.015 0.000 0.276 179 C C 3.342 178.202 174.990 -0.217 0.000 1.236 179 C CA 1.535 60.492 59.018 -0.102 0.000 1.735 179 C CB -1.044 26.994 27.740 0.496 0.000 2.031 179 C HN 0.576 nan 8.230 nan 0.000 0.474 180 S N 0.275 115.954 115.700 -0.034 0.000 2.368 180 S HA -0.084 4.395 4.470 0.015 0.000 0.225 180 S C 1.655 176.285 174.600 0.051 0.000 1.030 180 S CA 1.452 59.665 58.200 0.021 0.000 0.999 180 S CB -0.325 62.894 63.200 0.033 0.000 0.844 180 S HN 0.590 nan 8.310 nan 0.000 0.459 181 I N 0.743 121.293 120.570 -0.032 0.000 2.286 181 I HA -0.098 4.081 4.170 0.015 0.000 0.245 181 I C 2.118 178.235 176.117 -0.001 0.000 1.104 181 I CA 1.145 62.439 61.300 -0.010 0.000 1.397 181 I CB -0.227 37.728 38.000 -0.076 0.000 1.072 181 I HN 0.328 nan 8.210 nan 0.000 0.417 182 I N -0.251 120.204 120.570 -0.191 0.000 2.277 182 I HA -0.210 3.969 4.170 0.015 0.000 0.243 182 I C 1.329 177.500 176.117 0.090 0.000 1.094 182 I CA 1.441 62.658 61.300 -0.138 0.000 1.393 182 I CB -0.053 37.706 38.000 -0.402 0.000 1.078 182 I HN 0.117 nan 8.210 nan 0.000 0.417 183 F N -1.773 118.338 119.950 0.269 0.000 2.706 183 F HA 0.337 4.874 4.527 0.016 0.000 0.313 183 F C 0.708 176.758 175.800 0.417 0.000 1.096 183 F CA -0.685 57.509 58.000 0.323 0.000 1.219 183 F CB -1.073 38.123 39.000 0.326 0.000 1.051 183 F HN 0.018 nan 8.300 nan 0.000 0.568 184 H N 1.310 120.538 119.070 0.264 0.000 2.903 184 H HA -0.201 4.364 4.556 0.014 0.000 0.285 184 H C -0.079 175.325 175.328 0.126 0.000 1.231 184 H CA 0.332 56.483 56.048 0.173 0.000 1.135 184 H CB -0.943 28.929 29.762 0.183 0.000 1.328 184 H HN 0.509 nan 8.280 nan 0.000 0.388 185 K N 0.733 121.198 120.400 0.109 0.000 2.525 185 K HA 0.522 4.851 4.320 0.015 0.000 0.254 185 K C -0.723 175.733 176.600 -0.241 0.000 0.934 185 K CA -0.916 55.310 56.287 -0.103 0.000 0.802 185 K CB 1.613 34.098 32.500 -0.025 0.000 1.295 185 K HN 0.372 nan 8.250 nan 0.000 0.433 186 R N 2.276 122.526 120.500 -0.418 0.000 2.740 186 R HA 0.542 4.890 4.340 0.015 0.000 0.282 186 R C -1.334 174.574 176.300 -0.653 0.000 0.969 186 R CA -0.681 55.194 56.100 -0.376 0.000 0.918 186 R CB 0.880 31.088 30.300 -0.154 0.000 1.175 186 R HN 0.189 nan 8.270 nan 0.000 0.464 187 F N 0.043 119.790 119.950 -0.337 0.000 2.557 187 F HA 0.331 4.867 4.527 0.014 0.000 0.336 187 F C 0.639 176.299 175.800 -0.234 0.000 1.058 187 F CA -0.891 56.919 58.000 -0.316 0.000 0.988 187 F CB 0.955 39.687 39.000 -0.448 0.000 1.275 187 F HN 0.566 nan 8.300 nan 0.000 0.488 188 D N 0.087 120.577 120.400 0.151 0.000 2.339 188 D HA 0.012 4.661 4.640 0.015 0.000 0.245 188 D C 0.320 176.841 176.300 0.369 0.000 1.115 188 D CA -0.099 54.000 54.000 0.164 0.000 0.917 188 D CB 0.703 41.578 40.800 0.125 0.000 1.192 188 D HN 0.652 nan 8.370 nan 0.000 0.428 189 Y N 1.099 121.494 120.300 0.158 0.000 2.680 189 Y HA -0.058 4.501 4.550 0.014 0.000 0.303 189 Y C 1.727 177.880 175.900 0.421 0.000 1.166 189 Y CA 0.030 58.345 58.100 0.359 0.000 1.344 189 Y CB 0.383 39.012 38.460 0.282 0.000 1.002 189 Y HN 0.208 nan 8.280 nan 0.000 0.537 190 K N -0.447 120.205 120.400 0.419 0.000 2.374 190 K HA 0.001 4.330 4.320 0.015 0.000 0.202 190 K C -0.014 176.728 176.600 0.237 0.000 1.040 190 K CA -0.177 56.278 56.287 0.280 0.000 1.085 190 K CB 0.437 33.043 32.500 0.175 0.000 0.873 190 K HN -0.021 nan 8.250 nan 0.000 0.539 191 D N 1.502 122.078 120.400 0.293 0.000 2.417 191 D HA -0.040 4.609 4.640 0.015 0.000 0.250 191 D C 0.878 177.292 176.300 0.191 0.000 1.166 191 D CA 0.427 54.577 54.000 0.250 0.000 0.881 191 D CB 1.178 42.184 40.800 0.343 0.000 1.164 191 D HN -0.036 nan 8.370 nan 0.000 0.467 192 Q N 2.914 122.788 119.800 0.123 0.000 2.135 192 Q HA -0.222 4.127 4.340 0.015 0.000 0.204 192 Q C 1.649 177.661 176.000 0.019 0.000 0.981 192 Q CA 1.253 57.094 55.803 0.064 0.000 0.856 192 Q CB -0.174 28.597 28.738 0.055 0.000 0.902 192 Q HN 0.718 nan 8.270 nan 0.000 0.425 193 Q N -0.627 119.186 119.800 0.022 0.000 2.030 193 Q HA -0.194 4.155 4.340 0.015 0.000 0.204 193 Q C 1.951 177.798 176.000 -0.256 0.000 0.986 193 Q CA 1.504 57.269 55.803 -0.063 0.000 0.843 193 Q CB -0.238 28.513 28.738 0.023 0.000 0.904 193 Q HN 0.301 nan 8.270 nan 0.000 0.420 194 F N 0.931 120.544 119.950 -0.561 0.000 2.095 194 F HA -0.196 4.340 4.527 0.014 0.000 0.298 194 F C 1.810 177.447 175.800 -0.271 0.000 1.104 194 F CA 1.388 59.028 58.000 -0.600 0.000 1.232 194 F CB -0.373 38.342 39.000 -0.475 0.000 0.987 194 F HN 0.088 nan 8.300 nan 0.000 0.475 195 L N -0.036 121.117 121.223 -0.116 0.000 2.079 195 L HA -0.289 4.060 4.340 0.015 0.000 0.210 195 L C 2.303 179.041 176.870 -0.221 0.000 1.081 195 L CA 1.349 56.100 54.840 -0.148 0.000 0.752 195 L CB -0.951 41.096 42.059 -0.020 0.000 0.896 195 L HN 0.172 nan 8.230 nan 0.000 0.433 196 N N 0.181 118.759 118.700 -0.204 0.000 2.084 196 N HA -0.186 4.563 4.740 0.015 0.000 0.190 196 N C 1.911 177.228 175.510 -0.321 0.000 1.030 196 N CA 1.140 54.047 53.050 -0.239 0.000 0.849 196 N CB -0.329 38.087 38.487 -0.119 0.000 1.012 196 N HN 0.285 nan 8.380 nan 0.000 0.423 197 L N 0.646 121.655 121.223 -0.357 0.000 2.017 197 L HA -0.115 4.234 4.340 0.015 0.000 0.208 197 L C 2.161 178.811 176.870 -0.367 0.000 1.073 197 L CA 1.203 55.805 54.840 -0.396 0.000 0.745 197 L CB -0.161 41.573 42.059 -0.542 0.000 0.894 197 L HN 0.196 nan 8.230 nan 0.000 0.432 198 M N -0.850 118.497 119.600 -0.423 0.000 2.159 198 M HA -0.257 4.231 4.480 0.015 0.000 0.263 198 M C 2.086 178.249 176.300 -0.228 0.000 1.063 198 M CA 1.685 56.777 55.300 -0.347 0.000 1.110 198 M CB -0.431 31.898 32.600 -0.451 0.000 1.374 198 M HN 0.299 nan 8.290 nan 0.000 0.411 199 E N 0.722 120.785 120.200 -0.228 0.000 2.058 199 E HA -0.228 4.131 4.350 0.015 0.000 0.194 199 E C 1.872 178.357 176.600 -0.192 0.000 0.997 199 E CA 1.230 57.518 56.400 -0.186 0.000 0.801 199 E CB 0.216 29.793 29.700 -0.204 0.000 0.746 199 E HN 0.269 nan 8.360 nan 0.000 0.450 200 K N 0.630 120.877 120.400 -0.254 0.000 2.026 200 K HA -0.130 4.198 4.320 0.015 0.000 0.208 200 K C 2.375 178.896 176.600 -0.132 0.000 1.048 200 K CA 0.853 57.003 56.287 -0.227 0.000 0.929 200 K CB -0.766 31.560 32.500 -0.291 0.000 0.713 200 K HN 0.280 nan 8.250 nan 0.000 0.439 201 L N 1.518 122.664 121.223 -0.128 0.000 1.989 201 L HA -0.253 4.096 4.340 0.015 0.000 0.211 201 L C 2.052 178.893 176.870 -0.048 0.000 1.071 201 L CA 1.365 56.165 54.840 -0.068 0.000 0.749 201 L CB -0.608 41.409 42.059 -0.070 0.000 0.890 201 L HN 0.224 nan 8.230 nan 0.000 0.431 202 N N -0.079 118.580 118.700 -0.069 0.000 2.104 202 N HA -0.201 4.548 4.740 0.015 0.000 0.190 202 N C 1.707 177.198 175.510 -0.032 0.000 1.024 202 N CA 1.271 54.294 53.050 -0.044 0.000 0.853 202 N CB -0.252 38.205 38.487 -0.050 0.000 1.008 202 N HN 0.414 nan 8.380 nan 0.000 0.424 203 E N 0.486 120.657 120.200 -0.048 0.000 2.031 203 E HA -0.123 4.236 4.350 0.015 0.000 0.193 203 E C 1.499 178.098 176.600 -0.003 0.000 0.994 203 E CA 1.043 57.425 56.400 -0.030 0.000 0.800 203 E CB -0.121 29.546 29.700 -0.054 0.000 0.752 203 E HN 0.343 nan 8.360 nan 0.000 0.447 204 N N 0.568 119.263 118.700 -0.007 0.000 2.104 204 N HA -0.155 4.594 4.740 0.015 0.000 0.190 204 N C 1.700 177.228 175.510 0.030 0.000 1.024 204 N CA 0.750 53.810 53.050 0.016 0.000 0.853 204 N CB -0.154 38.342 38.487 0.015 0.000 1.008 204 N HN 0.063 nan 8.380 nan 0.000 0.424 205 I N 1.160 121.745 120.570 0.024 0.000 2.202 205 I HA -0.225 3.954 4.170 0.015 0.000 0.242 205 I C 2.161 178.294 176.117 0.026 0.000 1.091 205 I CA 1.215 62.538 61.300 0.039 0.000 1.368 205 I CB -0.271 37.749 38.000 0.034 0.000 1.058 205 I HN 0.126 nan 8.210 nan 0.000 0.410 206 K N 0.656 121.057 120.400 0.002 0.000 2.147 206 K HA -0.164 4.165 4.320 0.015 0.000 0.205 206 K C 2.024 178.568 176.600 -0.093 0.000 1.049 206 K CA 1.633 57.899 56.287 -0.035 0.000 0.936 206 K CB -0.245 32.237 32.500 -0.029 0.000 0.722 206 K HN 0.330 nan 8.250 nan 0.000 0.446 207 I N 0.964 121.520 120.570 -0.024 0.000 2.162 207 I HA -0.242 3.937 4.170 0.015 0.000 0.238 207 I C 2.017 178.110 176.117 -0.040 0.000 1.076 207 I CA 1.056 62.355 61.300 -0.002 0.000 1.353 207 I CB -0.181 37.907 38.000 0.146 0.000 1.063 207 I HN 0.133 nan 8.210 nan 0.000 0.408 208 L N 0.418 121.666 121.223 0.041 0.000 2.450 208 L HA -0.124 4.225 4.340 0.015 0.000 0.224 208 L C 1.728 178.708 176.870 0.184 0.000 1.149 208 L CA 0.972 55.880 54.840 0.113 0.000 0.816 208 L CB -0.516 41.623 42.059 0.134 0.000 0.932 208 L HN 0.351 nan 8.230 nan 0.000 0.449 209 S N -2.332 113.414 115.700 0.077 0.000 2.754 209 S HA 0.146 4.625 4.470 0.015 0.000 0.247 209 S C 0.582 175.139 174.600 -0.072 0.000 1.031 209 S CA -0.463 57.801 58.200 0.107 0.000 1.014 209 S CB -0.060 63.227 63.200 0.145 0.000 0.918 209 S HN 0.273 nan 8.310 nan 0.000 0.519 210 S N 1.790 117.343 115.700 -0.245 0.000 2.579 210 S HA 0.497 4.976 4.470 0.015 0.000 0.275 210 S C -2.576 171.846 174.600 -0.296 0.000 1.345 210 S CA -0.812 57.151 58.200 -0.395 0.000 1.031 210 S CB -0.025 62.697 63.200 -0.796 0.000 0.892 210 S HN 0.210 nan 8.310 nan 0.000 0.529 211 P HA 0.293 nan 4.420 nan 0.000 0.275 211 P C -0.765 176.485 177.300 -0.083 0.000 1.270 211 P CA -0.450 62.636 63.100 -0.024 0.000 0.791 211 P CB 0.280 31.990 31.700 0.017 0.000 1.089 212 W N 0.081 121.340 121.300 -0.069 0.000 2.630 212 W HA 0.697 5.366 4.660 0.014 0.000 0.365 212 W C 0.211 176.735 176.519 0.008 0.000 1.270 212 W CA -0.208 57.122 57.345 -0.026 0.000 1.291 212 W CB 0.244 29.684 29.460 -0.033 0.000 1.440 212 W HN 0.231 nan 8.180 nan 0.000 0.652 222 I N -1.288 119.541 120.570 0.433 0.000 2.961 222 I HA 0.366 4.545 4.170 0.015 0.000 0.303 222 I C -0.411 175.874 176.117 0.279 0.000 1.505 222 I CA -1.006 60.513 61.300 0.365 0.000 0.964 222 I CB 1.465 39.597 38.000 0.220 0.000 1.348 222 I HN 0.013 nan 8.210 nan 0.000 0.508 223 I N 2.103 122.546 120.570 -0.212 0.000 2.154 223 I HA 0.025 4.204 4.170 0.015 0.000 0.163 223 I C 0.904 176.859 176.117 -0.269 0.000 1.435 223 I CA 1.291 62.114 61.300 -0.795 0.000 0.546 223 I CB 0.099 37.688 38.000 -0.685 0.000 1.912 223 I HN 0.769 nan 8.210 nan 0.000 1.151 224 D N -2.279 117.974 120.400 -0.244 0.000 2.460 224 D HA -0.031 4.617 4.640 0.015 0.000 0.263 224 D C -0.968 175.267 176.300 -0.108 0.000 1.209 224 D CA -0.102 53.843 54.000 -0.091 0.000 0.818 224 D CB 0.393 41.121 40.800 -0.120 0.000 1.239 224 D HN 0.206 nan 8.370 nan 0.000 0.530 225 Y N 0.765 120.869 120.300 -0.328 0.000 2.330 225 Y HA 0.312 4.871 4.550 0.015 0.000 0.336 225 Y C 0.362 176.088 175.900 -0.291 0.000 1.036 225 Y CA -0.585 57.274 58.100 -0.401 0.000 1.125 225 Y CB 0.714 39.044 38.460 -0.217 0.000 1.194 225 Y HN -0.043 nan 8.280 nan 0.000 0.469 226 F N 0.254 120.023 119.950 -0.300 0.000 2.065 226 F HA 0.327 4.863 4.527 0.015 0.000 0.343 226 F C -1.652 173.916 175.800 -0.387 0.000 0.923 226 F CA -0.319 57.436 58.000 -0.409 0.000 1.107 226 F CB -1.257 37.569 39.000 -0.290 0.000 1.331 226 F HN 0.284 nan 8.300 nan 0.000 0.578 227 P HA -0.148 nan 4.420 nan 0.000 0.239 227 P C 0.709 177.930 177.300 -0.132 0.000 0.760 227 P CA 2.896 65.908 63.100 -0.147 0.000 1.081 227 P CB -0.470 30.987 31.700 -0.405 0.000 0.756 228 G N -3.593 105.071 108.800 -0.226 0.000 3.598 228 G HA2 0.475 4.443 3.960 0.015 0.000 0.320 228 G HA3 0.475 4.443 3.960 0.015 0.000 0.320 228 G C 0.086 174.878 174.900 -0.180 0.000 1.560 228 G CA 0.458 45.469 45.100 -0.148 0.000 0.904 228 G HN 0.448 nan 8.290 nan 0.000 0.489 229 T N -2.871 111.585 114.554 -0.162 0.000 3.408 229 T HA 0.120 4.478 4.350 0.015 0.000 0.273 229 T C 1.516 176.266 174.700 0.082 0.000 0.983 229 T CA 0.255 62.305 62.100 -0.084 0.000 1.087 229 T CB -0.213 68.544 68.868 -0.186 0.000 1.170 229 T HN 0.329 nan 8.240 nan 0.000 0.456 230 H N 1.872 120.932 119.070 -0.018 0.000 2.472 230 H HA -0.058 4.507 4.556 0.015 0.000 0.296 230 H C 1.668 176.991 175.328 -0.008 0.000 1.120 230 H CA 1.213 57.261 56.048 0.001 0.000 1.250 230 H CB 0.044 29.812 29.762 0.010 0.000 1.366 230 H HN 0.337 nan 8.280 nan 0.000 0.524 231 N N 0.430 119.193 118.700 0.106 0.000 2.395 231 N HA -0.079 4.670 4.740 0.015 0.000 0.175 231 N C 1.897 177.423 175.510 0.026 0.000 1.029 231 N CA 0.519 53.599 53.050 0.050 0.000 0.897 231 N CB 0.086 38.590 38.487 0.028 0.000 0.991 231 N HN 0.269 nan 8.380 nan 0.000 0.441 232 K N 1.183 121.595 120.400 0.020 0.000 2.057 232 K HA 0.014 4.343 4.320 0.015 0.000 0.206 232 K C 1.801 178.407 176.600 0.010 0.000 1.050 232 K CA 0.625 56.914 56.287 0.003 0.000 0.935 232 K CB -0.420 32.076 32.500 -0.006 0.000 0.715 232 K HN -0.086 nan 8.250 nan 0.000 0.439 233 L N 0.826 122.066 121.223 0.028 0.000 1.989 233 L HA -0.119 4.229 4.340 0.015 0.000 0.211 233 L C 2.110 178.983 176.870 0.005 0.000 1.071 233 L CA 1.679 56.529 54.840 0.017 0.000 0.749 233 L CB -0.607 41.461 42.059 0.015 0.000 0.890 233 L HN 0.255 nan 8.230 nan 0.000 0.431 234 L N -0.841 120.385 121.223 0.005 0.000 2.017 234 L HA -0.268 4.081 4.340 0.015 0.000 0.208 234 L C 2.644 179.526 176.870 0.019 0.000 1.073 234 L CA 1.710 56.552 54.840 0.003 0.000 0.745 234 L CB -0.667 41.394 42.059 0.003 0.000 0.894 234 L HN 0.327 nan 8.230 nan 0.000 0.432 235 K N 0.271 120.684 120.400 0.022 0.000 1.985 235 K HA -0.201 4.128 4.320 0.015 0.000 0.210 235 K C 1.949 178.584 176.600 0.058 0.000 1.047 235 K CA 1.731 58.039 56.287 0.036 0.000 0.932 235 K CB -0.120 32.392 32.500 0.020 0.000 0.716 235 K HN 0.245 nan 8.250 nan 0.000 0.439 236 N N 0.868 119.579 118.700 0.019 0.000 2.094 236 N HA -0.166 4.583 4.740 0.015 0.000 0.191 236 N C 1.882 177.443 175.510 0.086 0.000 1.023 236 N CA 1.356 54.410 53.050 0.007 0.000 0.857 236 N CB -0.489 37.967 38.487 -0.052 0.000 1.013 236 N HN 0.061 nan 8.380 nan 0.000 0.426 237 V N 1.382 121.335 119.914 0.065 0.000 2.343 237 V HA -0.182 3.947 4.120 0.015 0.000 0.247 237 V C 2.420 178.571 176.094 0.096 0.000 1.051 237 V CA 1.702 64.048 62.300 0.076 0.000 1.036 237 V CB -0.953 30.897 31.823 0.046 0.000 0.654 237 V HN 0.307 nan 8.190 nan 0.000 0.451 238 A N -0.244 122.629 122.820 0.088 0.000 1.883 238 A HA -0.261 4.068 4.320 0.015 0.000 0.217 238 A C 2.122 179.773 177.584 0.112 0.000 1.186 238 A CA 2.134 54.217 52.037 0.077 0.000 0.624 238 A CB -0.754 18.283 19.000 0.062 0.000 0.822 238 A HN 0.537 nan 8.150 nan 0.000 0.444 239 F N 0.320 120.266 119.950 -0.008 0.000 2.095 239 F HA -0.210 4.326 4.527 0.014 0.000 0.298 239 F C 2.315 178.119 175.800 0.007 0.000 1.104 239 F CA 2.212 60.208 58.000 -0.008 0.000 1.232 239 F CB -0.335 38.645 39.000 -0.034 0.000 0.987 239 F HN 0.168 nan 8.300 nan 0.000 0.475 240 M N 0.273 120.073 119.600 0.333 0.000 2.080 240 M HA -0.240 4.248 4.480 0.015 0.000 0.260 240 M C 2.149 178.511 176.300 0.103 0.000 1.068 240 M CA 1.879 57.291 55.300 0.187 0.000 1.109 240 M CB -0.510 32.172 32.600 0.136 0.000 1.342 240 M HN 0.055 nan 8.290 nan 0.000 0.405 241 K N -0.506 119.943 120.400 0.082 0.000 2.103 241 K HA -0.140 4.189 4.320 0.015 0.000 0.207 241 K C 2.236 178.836 176.600 -0.000 0.000 1.048 241 K CA 1.654 57.974 56.287 0.054 0.000 0.930 241 K CB -0.448 32.074 32.500 0.037 0.000 0.716 241 K HN 0.233 nan 8.250 nan 0.000 0.444 242 S N 0.511 116.182 115.700 -0.049 0.000 2.368 242 S HA -0.186 4.293 4.470 0.015 0.000 0.225 242 S C 1.925 176.436 174.600 -0.148 0.000 1.030 242 S CA 0.913 59.046 58.200 -0.112 0.000 0.999 242 S CB -0.306 62.799 63.200 -0.159 0.000 0.844 242 S HN 0.411 nan 8.310 nan 0.000 0.459 243 Y N 1.322 121.420 120.300 -0.336 0.000 2.181 243 Y HA -0.029 4.530 4.550 0.014 0.000 0.288 243 Y C 1.842 177.611 175.900 -0.218 0.000 1.146 243 Y CA 1.692 59.592 58.100 -0.334 0.000 1.164 243 Y CB -0.274 37.958 38.460 -0.381 0.000 0.982 243 Y HN 0.281 nan 8.280 nan 0.000 0.515 244 I N -0.693 119.878 120.570 0.002 0.000 2.252 244 I HA -0.259 3.920 4.170 0.015 0.000 0.245 244 I C 2.215 178.257 176.117 -0.125 0.000 1.102 244 I CA 0.872 62.155 61.300 -0.028 0.000 1.385 244 I CB -0.444 37.670 38.000 0.189 0.000 1.064 244 I HN 0.270 nan 8.210 nan 0.000 0.414 245 L N 0.832 122.000 121.223 -0.092 0.000 2.081 245 L HA -0.261 4.088 4.340 0.015 0.000 0.212 245 L C 2.350 179.144 176.870 -0.125 0.000 1.080 245 L CA 1.879 56.665 54.840 -0.090 0.000 0.754 245 L CB -0.746 41.270 42.059 -0.072 0.000 0.893 245 L HN 0.273 nan 8.230 nan 0.000 0.433 246 E N -0.868 119.214 120.200 -0.197 0.000 2.058 246 E HA -0.239 4.120 4.350 0.015 0.000 0.194 246 E C 2.007 178.489 176.600 -0.197 0.000 0.997 246 E CA 1.181 57.455 56.400 -0.209 0.000 0.801 246 E CB 0.105 29.625 29.700 -0.300 0.000 0.746 246 E HN 0.383 nan 8.360 nan 0.000 0.450 247 K N 0.235 120.453 120.400 -0.304 0.000 2.057 247 K HA -0.109 4.219 4.320 0.015 0.000 0.207 247 K C 2.222 178.800 176.600 -0.037 0.000 1.049 247 K CA 0.734 56.896 56.287 -0.209 0.000 0.931 247 K CB -0.628 31.618 32.500 -0.423 0.000 0.714 247 K HN 0.112 nan 8.250 nan 0.000 0.440 248 V N 2.155 122.016 119.914 -0.089 0.000 2.287 248 V HA -0.257 3.872 4.120 0.015 0.000 0.248 248 V C 2.348 178.468 176.094 0.044 0.000 1.053 248 V CA 1.730 64.010 62.300 -0.034 0.000 1.027 248 V CB -0.409 31.390 31.823 -0.040 0.000 0.646 248 V HN 0.346 nan 8.190 nan 0.000 0.447 249 K N -0.014 120.390 120.400 0.006 0.000 2.063 249 K HA -0.226 4.103 4.320 0.015 0.000 0.208 249 K C 2.088 178.716 176.600 0.046 0.000 1.048 249 K CA 1.927 58.223 56.287 0.015 0.000 0.928 249 K CB -0.257 32.233 32.500 -0.018 0.000 0.713 249 K HN 0.651 nan 8.250 nan 0.000 0.442 250 E N -0.109 120.128 120.200 0.062 0.000 2.106 250 E HA -0.179 4.180 4.350 0.015 0.000 0.192 250 E C 1.951 178.611 176.600 0.100 0.000 0.984 250 E CA 1.073 57.513 56.400 0.068 0.000 0.806 250 E CB -0.234 29.499 29.700 0.054 0.000 0.750 250 E HN 0.417 nan 8.360 nan 0.000 0.458 251 H N 1.147 120.230 119.070 0.022 0.000 2.387 251 H HA -0.048 4.516 4.556 0.014 0.000 0.299 251 H C 1.969 177.318 175.328 0.035 0.000 1.090 251 H CA 1.320 57.395 56.048 0.046 0.000 1.332 251 H CB -0.071 29.738 29.762 0.079 0.000 1.386 251 H HN 0.172 nan 8.280 nan 0.000 0.516 252 Q N 0.169 120.056 119.800 0.145 0.000 2.226 252 Q HA -0.154 4.195 4.340 0.015 0.000 0.204 252 Q C 1.851 177.880 176.000 0.048 0.000 0.975 252 Q CA 1.289 57.142 55.803 0.083 0.000 0.866 252 Q CB 0.082 28.857 28.738 0.061 0.000 0.915 252 Q HN 0.641 nan 8.270 nan 0.000 0.440 253 E N 0.268 120.490 120.200 0.037 0.000 2.031 253 E HA -0.145 4.214 4.350 0.015 0.000 0.193 253 E C 1.551 178.155 176.600 0.008 0.000 0.994 253 E CA 1.522 57.931 56.400 0.016 0.000 0.800 253 E CB 0.005 29.709 29.700 0.006 0.000 0.752 253 E HN 0.259 nan 8.360 nan 0.000 0.447 254 S N 0.846 116.545 115.700 -0.002 0.000 2.622 254 S HA 0.141 4.620 4.470 0.015 0.000 0.236 254 S C 0.767 175.366 174.600 -0.002 0.000 0.956 254 S CA -0.542 57.651 58.200 -0.012 0.000 0.971 254 S CB -0.694 62.485 63.200 -0.035 0.000 0.782 254 S HN 0.207 nan 8.310 nan 0.000 0.468 255 M N 1.225 120.837 119.600 0.019 0.000 2.303 255 M HA 0.378 4.867 4.480 0.015 0.000 0.350 255 M C -0.752 175.555 176.300 0.013 0.000 1.518 255 M CA 0.260 55.577 55.300 0.029 0.000 1.070 255 M CB 0.085 32.713 32.600 0.047 0.000 1.910 255 M HN 0.016 nan 8.290 nan 0.000 0.458 256 D N 5.318 125.723 120.400 0.009 0.000 2.549 256 D HA 0.270 4.919 4.640 0.015 0.000 0.251 256 D C 0.558 176.857 176.300 -0.002 0.000 1.153 256 D CA -0.584 53.416 54.000 0.000 0.000 0.861 256 D CB 1.256 42.053 40.800 -0.005 0.000 1.207 256 D HN 0.721 nan 8.370 nan 0.000 0.543 257 M N 2.680 122.276 119.600 -0.006 0.000 2.623 257 M HA -0.068 4.421 4.480 0.015 0.000 0.258 257 M C 0.221 176.514 176.300 -0.012 0.000 1.067 257 M CA 0.835 56.128 55.300 -0.012 0.000 1.068 257 M CB -0.934 31.655 32.600 -0.018 0.000 1.409 257 M HN 0.336 nan 8.290 nan 0.000 0.504 258 N N -0.335 118.359 118.700 -0.010 0.000 2.177 258 N HA 0.037 4.786 4.740 0.015 0.000 0.218 258 N C 0.119 175.621 175.510 -0.013 0.000 1.182 258 N CA 0.008 53.051 53.050 -0.011 0.000 0.882 258 N CB 0.361 38.842 38.487 -0.010 0.000 1.052 258 N HN 0.124 nan 8.380 nan 0.000 0.519 259 N N 0.458 119.150 118.700 -0.013 0.000 2.598 259 N HA 0.156 4.904 4.740 0.015 0.000 0.295 259 N C -2.886 172.609 175.510 -0.024 0.000 1.729 259 N CA -1.469 51.569 53.050 -0.019 0.000 0.877 259 N CB 0.847 39.323 38.487 -0.018 0.000 1.405 259 N HN 0.004 nan 8.380 nan 0.000 0.491 260 P HA 0.131 nan 4.420 nan 0.000 0.271 260 P C -0.535 176.734 177.300 -0.050 0.000 1.216 260 P CA 0.274 63.368 63.100 -0.009 0.000 0.776 260 P CB 1.227 32.931 31.700 0.007 0.000 0.881 261 Q N 0.826 120.574 119.800 -0.086 0.000 2.093 261 Q HA 0.192 4.540 4.340 0.015 0.000 0.217 261 Q C -0.462 175.409 176.000 -0.214 0.000 0.785 261 Q CA -0.191 55.481 55.803 -0.219 0.000 1.038 261 Q CB 0.804 29.280 28.738 -0.437 0.000 1.190 261 Q HN 0.613 nan 8.270 nan 0.000 0.468 262 D N -2.181 118.209 120.400 -0.016 0.000 2.779 262 D HA 0.009 4.658 4.640 0.015 0.000 0.331 262 D C -0.135 176.286 176.300 0.202 0.000 1.331 262 D CA -0.804 53.258 54.000 0.105 0.000 0.866 262 D CB -0.218 40.698 40.800 0.193 0.000 1.409 262 D HN -0.140 nan 8.370 nan 0.000 0.486 263 F N 0.237 120.244 119.950 0.096 0.000 2.171 263 F HA 0.076 4.611 4.527 0.013 0.000 0.300 263 F C 1.904 177.853 175.800 0.248 0.000 1.090 263 F CA 1.366 59.461 58.000 0.158 0.000 1.293 263 F CB -0.082 38.987 39.000 0.115 0.000 1.013 263 F HN 0.347 nan 8.300 nan 0.000 0.486 264 I N -0.040 120.756 120.570 0.377 0.000 2.179 264 I HA -0.309 3.870 4.170 0.015 0.000 0.242 264 I C 2.039 178.289 176.117 0.221 0.000 1.088 264 I CA 1.451 62.882 61.300 0.218 0.000 1.357 264 I CB -0.566 37.349 38.000 -0.143 0.000 1.051 264 I HN 0.064 nan 8.210 nan 0.000 0.409 265 D N 0.238 120.798 120.400 0.267 0.000 2.104 265 D HA -0.235 4.414 4.640 0.015 0.000 0.194 265 D C 2.209 178.594 176.300 0.141 0.000 0.994 265 D CA 1.380 55.506 54.000 0.211 0.000 0.830 265 D CB -0.713 40.187 40.800 0.167 0.000 0.959 265 D HN 0.404 nan 8.370 nan 0.000 0.452 266 C N 0.013 119.389 119.300 0.126 0.000 2.413 266 C HA -0.190 4.279 4.460 0.015 0.000 0.276 266 C C 2.628 177.733 174.990 0.192 0.000 1.248 266 C CA 0.417 59.506 59.018 0.119 0.000 1.742 266 C CB -1.559 26.196 27.740 0.025 0.000 2.017 266 C HN 0.279 nan 8.230 nan 0.000 0.481 267 F N 0.827 120.798 119.950 0.035 0.000 2.102 267 F HA -0.029 4.507 4.527 0.014 0.000 0.298 267 F C 2.131 177.830 175.800 -0.170 0.000 1.105 267 F CA 1.801 59.662 58.000 -0.231 0.000 1.239 267 F CB -0.258 38.653 39.000 -0.149 0.000 0.991 267 F HN 0.152 nan 8.300 nan 0.000 0.474 268 L N -0.608 120.751 121.223 0.226 0.000 2.083 268 L HA -0.282 4.067 4.340 0.015 0.000 0.209 268 L C 2.521 179.394 176.870 0.006 0.000 1.083 268 L CA 1.402 56.322 54.840 0.134 0.000 0.752 268 L CB -0.578 41.560 42.059 0.133 0.000 0.899 268 L HN 0.251 nan 8.230 nan 0.000 0.433 269 M N -0.490 119.102 119.600 -0.014 0.000 2.296 269 M HA -0.206 4.283 4.480 0.015 0.000 0.265 269 M C 2.229 178.428 176.300 -0.168 0.000 1.064 269 M CA 1.409 56.671 55.300 -0.063 0.000 1.109 269 M CB 0.056 32.638 32.600 -0.031 0.000 1.396 269 M HN 0.018 nan 8.290 nan 0.000 0.430 270 K N 0.503 120.719 120.400 -0.307 0.000 2.062 270 K HA -0.020 4.309 4.320 0.015 0.000 0.205 270 K C 1.585 177.876 176.600 -0.515 0.000 1.051 270 K CA 1.594 57.539 56.287 -0.570 0.000 0.941 270 K CB -0.193 31.599 32.500 -1.180 0.000 0.719 270 K HN 0.258 nan 8.250 nan 0.000 0.440 271 M N 0.298 119.673 119.600 -0.375 0.000 2.108 271 M HA -0.180 4.309 4.480 0.015 0.000 0.261 271 M C 2.074 178.284 176.300 -0.150 0.000 1.066 271 M CA 1.920 57.113 55.300 -0.178 0.000 1.107 271 M CB -0.345 32.254 32.600 -0.002 0.000 1.356 271 M HN 0.167 nan 8.290 nan 0.000 0.406 272 E N 1.061 121.178 120.200 -0.138 0.000 2.049 272 E HA -0.213 4.146 4.350 0.015 0.000 0.198 272 E C 1.625 178.119 176.600 -0.177 0.000 1.007 272 E CA 1.829 58.149 56.400 -0.133 0.000 0.809 272 E CB -0.011 29.628 29.700 -0.101 0.000 0.749 272 E HN 0.363 nan 8.360 nan 0.000 0.450 273 K N -0.295 119.994 120.400 -0.186 0.000 2.362 273 K HA -0.074 4.254 4.320 0.015 0.000 0.200 273 K C 1.659 178.152 176.600 -0.178 0.000 1.046 273 K CA 1.114 57.295 56.287 -0.178 0.000 0.952 273 K CB 0.065 32.459 32.500 -0.177 0.000 0.753 273 K HN 0.045 nan 8.250 nan 0.000 0.466 274 E N 1.374 121.457 120.200 -0.195 0.000 2.479 274 E HA -0.016 4.342 4.350 0.015 0.000 0.193 274 E C -0.335 176.214 176.600 -0.084 0.000 1.049 274 E CA -0.035 56.285 56.400 -0.133 0.000 0.870 274 E CB 0.244 29.861 29.700 -0.138 0.000 0.944 274 E HN 0.200 nan 8.360 nan 0.000 0.492 275 K N -0.627 119.684 120.400 -0.148 0.000 2.180 275 K HA 0.058 4.386 4.320 0.015 0.000 0.251 275 K C -0.445 176.088 176.600 -0.111 0.000 1.014 275 K CA 0.172 56.366 56.287 -0.155 0.000 0.913 275 K CB 0.191 32.518 32.500 -0.287 0.000 1.008 275 K HN 0.227 nan 8.250 nan 0.000 0.490 276 H N -1.453 117.616 119.070 -0.002 0.000 3.109 276 H HA -0.162 4.403 4.556 0.015 0.000 0.245 276 H C -0.575 174.753 175.328 -0.001 0.000 1.187 276 H CA 0.698 56.744 56.048 -0.003 0.000 1.136 276 H CB -1.196 28.561 29.762 -0.008 0.000 1.243 276 H HN 0.842 nan 8.280 nan 0.000 0.328 277 N N 0.669 119.431 118.700 0.103 0.000 2.577 277 N HA 0.013 4.762 4.740 0.015 0.000 0.285 277 N C -0.853 174.690 175.510 0.055 0.000 1.658 277 N CA -0.202 52.886 53.050 0.063 0.000 0.865 277 N CB 0.552 39.064 38.487 0.041 0.000 1.419 277 N HN 0.117 nan 8.380 nan 0.000 0.495 278 Q N 0.576 120.412 119.800 0.061 0.000 2.373 278 Q HA 0.345 4.694 4.340 0.015 0.000 0.255 278 Q C -1.997 174.032 176.000 0.050 0.000 0.980 278 Q CA -1.033 54.804 55.803 0.057 0.000 0.882 278 Q CB -0.114 28.658 28.738 0.057 0.000 1.249 278 Q HN 0.353 nan 8.270 nan 0.000 0.438 279 P HA 0.199 nan 4.420 nan 0.000 0.293 279 P C -0.684 176.657 177.300 0.067 0.000 1.313 279 P CA -0.362 62.773 63.100 0.060 0.000 0.787 279 P CB 1.117 32.852 31.700 0.059 0.000 0.910 280 S N 1.474 117.224 115.700 0.083 0.000 2.601 280 S HA 0.095 4.574 4.470 0.015 0.000 0.271 280 S C 1.146 175.798 174.600 0.086 0.000 1.305 280 S CA -0.486 57.781 58.200 0.111 0.000 1.022 280 S CB 0.489 63.779 63.200 0.151 0.000 0.940 280 S HN 0.311 nan 8.310 nan 0.000 0.525 281 E N 2.059 122.267 120.200 0.012 0.000 2.358 281 E HA 0.026 4.384 4.350 0.015 0.000 0.195 281 E C -0.502 175.918 176.600 -0.300 0.000 1.010 281 E CA 0.521 56.810 56.400 -0.185 0.000 0.856 281 E CB -0.061 29.401 29.700 -0.396 0.000 0.795 281 E HN 0.613 nan 8.360 nan 0.000 0.504 282 F N 1.665 121.605 119.950 -0.016 0.000 2.375 282 F HA 0.191 4.726 4.527 0.014 0.000 0.362 282 F C 0.950 176.855 175.800 0.176 0.000 1.129 282 F CA -0.378 57.619 58.000 -0.006 0.000 1.154 282 F CB 0.819 39.533 39.000 -0.477 0.000 1.205 282 F HN -0.272 nan 8.300 nan 0.000 0.513 283 T N -0.236 114.574 114.554 0.426 0.000 2.838 283 T HA 0.448 4.807 4.350 0.015 0.000 0.292 283 T C 0.909 175.729 174.700 0.200 0.000 1.113 283 T CA -0.862 61.396 62.100 0.264 0.000 1.008 283 T CB 1.377 70.334 68.868 0.149 0.000 1.259 283 T HN 0.187 nan 8.240 nan 0.000 0.520 284 I N 0.609 121.232 120.570 0.088 0.000 2.226 284 I HA -0.073 4.106 4.170 0.015 0.000 0.245 284 I C 2.567 178.655 176.117 -0.047 0.000 1.100 284 I CA 1.896 63.197 61.300 0.001 0.000 1.374 284 I CB -1.277 36.723 38.000 0.000 0.000 1.057 284 I HN 0.934 nan 8.210 nan 0.000 0.413 285 E N 1.246 121.420 120.200 -0.044 0.000 2.077 285 E HA -0.218 4.141 4.350 0.015 0.000 0.193 285 E C 2.350 178.937 176.600 -0.022 0.000 0.989 285 E CA 2.058 58.403 56.400 -0.091 0.000 0.800 285 E CB -0.259 29.299 29.700 -0.237 0.000 0.746 285 E HN 0.329 nan 8.360 nan 0.000 0.452 286 S N -0.713 115.027 115.700 0.066 0.000 2.371 286 S HA -0.101 4.377 4.470 0.015 0.000 0.224 286 S C 1.933 176.506 174.600 -0.045 0.000 1.029 286 S CA 0.991 59.293 58.200 0.170 0.000 0.978 286 S CB -0.480 62.899 63.200 0.299 0.000 0.833 286 S HN 0.373 nan 8.310 nan 0.000 0.466 287 L N 2.846 123.824 121.223 -0.410 0.000 2.017 287 L HA -0.055 4.294 4.340 0.015 0.000 0.208 287 L C 2.520 179.232 176.870 -0.263 0.000 1.073 287 L CA 2.686 56.996 54.840 -0.884 0.000 0.745 287 L CB -1.158 40.255 42.059 -1.076 0.000 0.894 287 L HN 0.650 nan 8.230 nan 0.000 0.432 288 E N -1.550 118.573 120.200 -0.129 0.000 2.106 288 E HA -0.230 4.129 4.350 0.015 0.000 0.192 288 E C 1.699 178.327 176.600 0.047 0.000 0.984 288 E CA 1.363 57.755 56.400 -0.014 0.000 0.806 288 E CB -0.701 28.996 29.700 -0.005 0.000 0.750 288 E HN 0.590 nan 8.360 nan 0.000 0.458 289 N N 0.464 119.198 118.700 0.057 0.000 2.244 289 N HA -0.065 4.684 4.740 0.015 0.000 0.183 289 N C 1.648 177.229 175.510 0.119 0.000 1.016 289 N CA 1.654 54.772 53.050 0.114 0.000 0.866 289 N CB -0.067 38.524 38.487 0.173 0.000 0.980 289 N HN 0.253 nan 8.380 nan 0.000 0.430 290 T N 0.869 115.484 114.554 0.102 0.000 2.857 290 T HA 0.035 4.394 4.350 0.015 0.000 0.266 290 T C 2.023 176.734 174.700 0.018 0.000 1.048 290 T CA 0.991 63.158 62.100 0.112 0.000 1.139 290 T CB -0.096 68.923 68.868 0.252 0.000 0.874 290 T HN 0.273 nan 8.240 nan 0.000 0.455 291 A N 0.984 123.817 122.820 0.021 0.000 1.902 291 A HA -0.035 4.294 4.320 0.015 0.000 0.217 291 A C 2.551 180.239 177.584 0.173 0.000 1.181 291 A CA 1.198 53.242 52.037 0.011 0.000 0.623 291 A CB -1.034 18.053 19.000 0.145 0.000 0.818 291 A HN 0.334 nan 8.150 nan 0.000 0.443 292 V N 0.591 120.631 119.914 0.210 0.000 2.343 292 V HA -0.244 3.885 4.120 0.015 0.000 0.247 292 V C 2.188 178.397 176.094 0.192 0.000 1.051 292 V CA 2.371 64.826 62.300 0.258 0.000 1.036 292 V CB -0.779 31.154 31.823 0.182 0.000 0.654 292 V HN 0.506 nan 8.190 nan 0.000 0.451 293 D N -0.003 120.462 120.400 0.109 0.000 2.123 293 D HA -0.145 4.503 4.640 0.015 0.000 0.196 293 D C 2.150 178.446 176.300 -0.006 0.000 0.992 293 D CA 1.242 55.271 54.000 0.048 0.000 0.833 293 D CB -0.296 40.513 40.800 0.015 0.000 0.954 293 D HN 0.332 nan 8.370 nan 0.000 0.455 294 L N -0.480 120.689 121.223 -0.089 0.000 2.012 294 L HA -0.182 4.166 4.340 0.015 0.000 0.210 294 L C 2.472 179.221 176.870 -0.202 0.000 1.073 294 L CA 1.007 55.718 54.840 -0.214 0.000 0.748 294 L CB -0.551 41.254 42.059 -0.423 0.000 0.891 294 L HN -0.001 nan 8.230 nan 0.000 0.431 295 F N 0.235 120.161 119.950 -0.040 0.000 2.095 295 F HA -0.197 4.340 4.527 0.016 0.000 0.298 295 F C 2.511 178.309 175.800 -0.003 0.000 1.104 295 F CA 1.560 59.555 58.000 -0.009 0.000 1.232 295 F CB -0.754 38.262 39.000 0.026 0.000 0.987 295 F HN 0.061 nan 8.300 nan 0.000 0.475 296 G N -1.085 107.836 108.800 0.202 0.000 2.403 296 G HA2 -0.109 3.860 3.960 0.015 0.000 0.216 296 G HA3 -0.109 3.860 3.960 0.015 0.000 0.216 296 G C 1.731 176.669 174.900 0.064 0.000 1.154 296 G CA 0.668 45.841 45.100 0.122 0.000 0.784 296 G HN 0.447 nan 8.290 nan 0.000 0.538 297 A N 0.307 123.144 122.820 0.027 0.000 2.021 297 A HA 0.368 4.697 4.320 0.015 0.000 0.216 297 A C 2.440 180.036 177.584 0.021 0.000 1.163 297 A CA 1.616 53.656 52.037 0.005 0.000 0.676 297 A CB -0.297 18.686 19.000 -0.028 0.000 0.818 297 A HN 0.461 nan 8.150 nan 0.000 0.453 298 G N -2.051 106.753 108.800 0.007 0.000 2.986 298 G HA2 0.218 4.187 3.960 0.015 0.000 0.213 298 G HA3 0.218 4.187 3.960 0.015 0.000 0.213 298 G C 1.165 176.092 174.900 0.045 0.000 1.156 298 G CA 1.139 46.244 45.100 0.010 0.000 0.763 298 G HN 0.375 nan 8.290 nan 0.000 0.547 299 T N 0.215 114.809 114.554 0.066 0.000 2.980 299 T HA 0.044 4.403 4.350 0.015 0.000 0.239 299 T C 2.083 176.820 174.700 0.062 0.000 1.011 299 T CA 0.991 63.139 62.100 0.079 0.000 1.171 299 T CB 0.136 69.067 68.868 0.105 0.000 0.873 299 T HN 0.213 nan 8.240 nan 0.000 0.431 300 E N 1.348 121.581 120.200 0.056 0.000 2.072 300 E HA -0.100 4.259 4.350 0.015 0.000 0.190 300 E C 2.363 179.002 176.600 0.064 0.000 0.982 300 E CA 1.794 58.224 56.400 0.050 0.000 0.803 300 E CB -0.513 29.216 29.700 0.048 0.000 0.755 300 E HN 0.610 nan 8.360 nan 0.000 0.453 301 T N -2.352 112.242 114.554 0.066 0.000 2.652 301 T HA -0.174 4.185 4.350 0.015 0.000 0.267 301 T C 2.039 176.790 174.700 0.085 0.000 1.039 301 T CA 1.969 64.110 62.100 0.068 0.000 1.153 301 T CB -1.132 67.771 68.868 0.059 0.000 0.863 301 T HN 0.058 nan 8.240 nan 0.000 0.428 302 T N 1.909 116.523 114.554 0.099 0.000 2.684 302 T HA -0.134 4.225 4.350 0.015 0.000 0.267 302 T C 2.352 177.132 174.700 0.133 0.000 1.036 302 T CA 1.689 63.864 62.100 0.126 0.000 1.148 302 T CB -0.779 68.175 68.868 0.143 0.000 0.863 302 T HN 0.569 nan 8.240 nan 0.000 0.436 303 S N 0.655 116.418 115.700 0.105 0.000 2.359 303 S HA -0.179 4.300 4.470 0.015 0.000 0.224 303 S C 2.201 176.859 174.600 0.096 0.000 1.035 303 S CA 2.070 60.319 58.200 0.083 0.000 1.018 303 S CB -0.884 62.335 63.200 0.032 0.000 0.876 303 S HN 0.541 nan 8.310 nan 0.000 0.448 304 T N 1.190 115.803 114.554 0.098 0.000 2.788 304 T HA -0.058 4.300 4.350 0.015 0.000 0.268 304 T C 1.894 176.707 174.700 0.188 0.000 1.044 304 T CA 1.827 64.000 62.100 0.122 0.000 1.139 304 T CB -0.826 68.113 68.868 0.119 0.000 0.867 304 T HN 0.530 nan 8.240 nan 0.000 0.454 305 T N 2.286 116.941 114.554 0.168 0.000 2.777 305 T HA 0.098 4.457 4.350 0.015 0.000 0.266 305 T C 1.982 176.802 174.700 0.200 0.000 1.040 305 T CA 0.717 62.925 62.100 0.180 0.000 1.141 305 T CB -0.374 68.560 68.868 0.110 0.000 0.868 305 T HN 0.246 nan 8.240 nan 0.000 0.444 306 L N 0.384 121.718 121.223 0.185 0.000 2.017 306 L HA -0.087 4.262 4.340 0.015 0.000 0.208 306 L C 2.889 179.882 176.870 0.206 0.000 1.073 306 L CA 1.454 56.411 54.840 0.195 0.000 0.745 306 L CB -0.439 41.737 42.059 0.195 0.000 0.894 306 L HN 0.132 nan 8.230 nan 0.000 0.432 307 R N -0.945 119.672 120.500 0.195 0.000 2.081 307 R HA -0.218 4.131 4.340 0.015 0.000 0.235 307 R C 2.399 178.866 176.300 0.279 0.000 1.131 307 R CA 1.652 57.890 56.100 0.230 0.000 0.960 307 R CB -0.416 29.970 30.300 0.143 0.000 0.856 307 R HN 0.295 nan 8.270 nan 0.000 0.436 308 Y N -0.039 120.341 120.300 0.133 0.000 2.181 308 Y HA -0.280 4.279 4.550 0.016 0.000 0.288 308 Y C 2.312 178.219 175.900 0.012 0.000 1.146 308 Y CA 0.912 59.061 58.100 0.081 0.000 1.164 308 Y CB -0.037 38.479 38.460 0.093 0.000 0.982 308 Y HN 0.285 nan 8.280 nan 0.000 0.515 309 A N 0.227 123.182 122.820 0.224 0.000 1.883 309 A HA -0.218 4.111 4.320 0.015 0.000 0.217 309 A C 2.138 179.755 177.584 0.055 0.000 1.186 309 A CA 1.791 53.893 52.037 0.109 0.000 0.624 309 A CB -1.117 17.964 19.000 0.134 0.000 0.822 309 A HN 0.513 nan 8.150 nan 0.000 0.444 310 L N -1.088 120.193 121.223 0.098 0.000 2.083 310 L HA -0.172 4.177 4.340 0.015 0.000 0.209 310 L C 2.582 179.361 176.870 -0.152 0.000 1.083 310 L CA 1.188 56.054 54.840 0.044 0.000 0.752 310 L CB -0.638 41.526 42.059 0.175 0.000 0.899 310 L HN 0.474 nan 8.230 nan 0.000 0.433 311 L N 0.057 121.105 121.223 -0.292 0.000 2.046 311 L HA -0.178 4.171 4.340 0.015 0.000 0.208 311 L C 2.295 178.995 176.870 -0.284 0.000 1.077 311 L CA 1.695 56.176 54.840 -0.597 0.000 0.747 311 L CB -0.403 41.272 42.059 -0.640 0.000 0.896 311 L HN 0.099 nan 8.230 nan 0.000 0.432 312 L N -1.322 119.791 121.223 -0.183 0.000 2.141 312 L HA -0.191 4.158 4.340 0.015 0.000 0.209 312 L C 2.444 179.202 176.870 -0.187 0.000 1.094 312 L CA 0.895 55.551 54.840 -0.307 0.000 0.763 312 L CB -0.467 41.158 42.059 -0.724 0.000 0.908 312 L HN 0.307 nan 8.230 nan 0.000 0.437 313 L N -0.690 120.460 121.223 -0.121 0.000 2.093 313 L HA -0.210 4.139 4.340 0.015 0.000 0.208 313 L C 2.451 179.299 176.870 -0.037 0.000 1.085 313 L CA 1.071 55.897 54.840 -0.023 0.000 0.755 313 L CB -0.430 41.637 42.059 0.014 0.000 0.904 313 L HN 0.266 nan 8.230 nan 0.000 0.435 314 L N -0.148 121.005 121.223 -0.116 0.000 2.056 314 L HA -0.203 4.145 4.340 0.015 0.000 0.207 314 L C 2.631 179.422 176.870 -0.132 0.000 1.078 314 L CA 1.070 55.832 54.840 -0.130 0.000 0.749 314 L CB -0.440 41.500 42.059 -0.197 0.000 0.901 314 L HN 0.183 nan 8.230 nan 0.000 0.433 315 K N 0.024 120.318 120.400 -0.177 0.000 2.211 315 K HA -0.121 4.208 4.320 0.015 0.000 0.203 315 K C 0.017 176.360 176.600 -0.428 0.000 1.050 315 K CA 1.249 57.363 56.287 -0.289 0.000 0.945 315 K CB -0.051 32.243 32.500 -0.343 0.000 0.732 315 K HN 0.377 nan 8.250 nan 0.000 0.451 316 H N -0.657 118.378 119.070 -0.058 0.000 2.423 316 H HA 0.230 4.795 4.556 0.016 0.000 0.237 316 H C -2.148 173.207 175.328 0.044 0.000 1.391 316 H CA -2.022 54.040 56.048 0.023 0.000 1.453 316 H CB 1.364 31.189 29.762 0.104 0.000 1.484 316 H HN 0.095 nan 8.280 nan 0.000 0.505 317 P HA -0.195 nan 4.420 nan 0.000 0.218 317 P C 1.141 178.497 177.300 0.093 0.000 1.148 317 P CA 1.244 64.383 63.100 0.064 0.000 0.822 317 P CB 0.588 32.301 31.700 0.022 0.000 0.784 318 E N -0.529 119.739 120.200 0.114 0.000 2.106 318 E HA -0.084 4.275 4.350 0.015 0.000 0.192 318 E C 2.009 178.696 176.600 0.144 0.000 0.984 318 E CA 0.931 57.393 56.400 0.103 0.000 0.806 318 E CB -0.497 29.262 29.700 0.098 0.000 0.750 318 E HN 0.101 nan 8.360 nan 0.000 0.458 319 V N 1.369 121.427 119.914 0.239 0.000 2.261 319 V HA -0.247 3.882 4.120 0.015 0.000 0.246 319 V C 2.376 178.657 176.094 0.312 0.000 1.047 319 V CA 2.193 64.709 62.300 0.359 0.000 1.015 319 V CB -0.819 31.236 31.823 0.386 0.000 0.642 319 V HN 0.308 nan 8.190 nan 0.000 0.446 320 T N 0.535 115.218 114.554 0.215 0.000 2.720 320 T HA -0.206 4.153 4.350 0.015 0.000 0.268 320 T C 2.058 176.835 174.700 0.129 0.000 1.037 320 T CA 1.688 63.885 62.100 0.161 0.000 1.144 320 T CB -0.498 68.433 68.868 0.104 0.000 0.864 320 T HN 0.575 nan 8.240 nan 0.000 0.444 321 A N 1.812 124.688 122.820 0.094 0.000 1.877 321 A HA -0.148 4.180 4.320 0.015 0.000 0.216 321 A C 2.266 179.873 177.584 0.039 0.000 1.186 321 A CA 1.688 53.757 52.037 0.054 0.000 0.620 321 A CB -0.461 18.557 19.000 0.030 0.000 0.822 321 A HN 0.482 nan 8.150 nan 0.000 0.443 322 K N -0.506 119.894 120.400 0.001 0.000 2.148 322 K HA -0.018 4.310 4.320 0.015 0.000 0.204 322 K C 1.772 178.394 176.600 0.037 0.000 1.050 322 K CA 1.161 57.374 56.287 -0.124 0.000 0.942 322 K CB -0.258 31.885 32.500 -0.594 0.000 0.724 322 K HN 0.305 nan 8.250 nan 0.000 0.446 323 V N 1.593 121.634 119.914 0.211 0.000 2.427 323 V HA -0.256 3.873 4.120 0.015 0.000 0.248 323 V C 2.178 178.359 176.094 0.145 0.000 1.051 323 V CA 1.679 64.129 62.300 0.252 0.000 1.048 323 V CB -0.403 31.561 31.823 0.234 0.000 0.666 323 V HN 0.345 nan 8.190 nan 0.000 0.456 324 Q N -0.588 119.280 119.800 0.114 0.000 2.119 324 Q HA -0.201 4.147 4.340 0.015 0.000 0.201 324 Q C 2.324 178.379 176.000 0.092 0.000 0.972 324 Q CA 1.483 57.346 55.803 0.099 0.000 0.847 324 Q CB -0.085 28.708 28.738 0.092 0.000 0.903 324 Q HN 0.690 nan 8.270 nan 0.000 0.433 325 E N 0.632 120.873 120.200 0.069 0.000 2.051 325 E HA -0.225 4.134 4.350 0.015 0.000 0.192 325 E C 1.865 178.494 176.600 0.049 0.000 0.991 325 E CA 0.913 57.340 56.400 0.046 0.000 0.799 325 E CB 0.023 29.729 29.700 0.009 0.000 0.748 325 E HN 0.327 nan 8.360 nan 0.000 0.449 326 E N 0.659 120.899 120.200 0.067 0.000 2.077 326 E HA -0.188 4.171 4.350 0.015 0.000 0.193 326 E C 2.114 178.768 176.600 0.091 0.000 0.989 326 E CA 0.726 57.179 56.400 0.089 0.000 0.800 326 E CB 0.003 29.788 29.700 0.142 0.000 0.746 326 E HN 0.212 nan 8.360 nan 0.000 0.452 327 I N 0.803 121.426 120.570 0.088 0.000 2.226 327 I HA -0.263 3.916 4.170 0.015 0.000 0.245 327 I C 2.554 178.702 176.117 0.053 0.000 1.100 327 I CA 1.383 62.724 61.300 0.069 0.000 1.374 327 I CB -0.223 37.809 38.000 0.054 0.000 1.057 327 I HN 0.170 nan 8.210 nan 0.000 0.413 328 E N 1.843 122.073 120.200 0.051 0.000 2.077 328 E HA -0.259 4.100 4.350 0.015 0.000 0.193 328 E C 2.194 178.801 176.600 0.011 0.000 0.989 328 E CA 1.671 58.087 56.400 0.026 0.000 0.800 328 E CB -0.142 29.570 29.700 0.019 0.000 0.746 328 E HN 0.491 nan 8.360 nan 0.000 0.452 329 R N -0.548 119.964 120.500 0.019 0.000 2.240 329 R HA 0.083 4.432 4.340 0.015 0.000 0.203 329 R C 1.686 177.997 176.300 0.019 0.000 1.011 329 R CA 1.059 57.166 56.100 0.012 0.000 1.007 329 R CB 0.017 30.324 30.300 0.011 0.000 0.911 329 R HN 0.109 nan 8.270 nan 0.000 0.468 330 V N 0.676 120.613 119.914 0.039 0.000 2.949 330 V HA 0.092 4.221 4.120 0.015 0.000 0.245 330 V C 1.819 177.929 176.094 0.027 0.000 1.086 330 V CA 0.909 63.233 62.300 0.040 0.000 1.097 330 V CB 0.105 31.985 31.823 0.094 0.000 0.762 330 V HN 0.265 nan 8.190 nan 0.000 0.470 331 I N -0.909 119.682 120.570 0.036 0.000 4.312 331 I HA 0.518 4.697 4.170 0.015 0.000 0.324 331 I C 1.287 177.411 176.117 0.012 0.000 1.298 331 I CA 0.682 61.999 61.300 0.027 0.000 1.231 331 I CB 0.215 38.239 38.000 0.040 0.000 1.152 331 I HN 0.374 nan 8.210 nan 0.000 0.421 332 G N 2.714 111.520 108.800 0.010 0.000 2.750 332 G HA2 -0.289 3.679 3.960 0.015 0.000 0.228 332 G HA3 -0.289 3.679 3.960 0.015 0.000 0.228 332 G C 0.042 174.944 174.900 0.004 0.000 1.367 332 G CA 0.219 45.319 45.100 -0.000 0.000 0.871 332 G HN 0.415 nan 8.290 nan 0.000 0.560 333 R N 0.207 120.706 120.500 -0.000 0.000 2.509 333 R HA 0.343 4.691 4.340 0.015 0.000 0.300 333 R C 1.269 177.564 176.300 -0.009 0.000 0.985 333 R CA 0.378 56.477 56.100 -0.001 0.000 1.092 333 R CB -0.349 29.955 30.300 0.006 0.000 1.237 333 R HN 0.356 nan 8.270 nan 0.000 0.546 334 N N 1.940 120.636 118.700 -0.007 0.000 2.272 334 N HA 0.012 4.760 4.740 0.015 0.000 0.195 334 N C 0.260 175.766 175.510 -0.006 0.000 1.048 334 N CA 0.704 53.749 53.050 -0.009 0.000 0.912 334 N CB -0.266 38.216 38.487 -0.008 0.000 1.096 334 N HN 0.284 nan 8.380 nan 0.000 0.471 335 R N 1.259 121.758 120.500 -0.001 0.000 2.774 335 R HA 0.327 4.676 4.340 0.015 0.000 0.269 335 R C 0.445 176.751 176.300 0.010 0.000 1.068 335 R CA -0.323 55.780 56.100 0.005 0.000 1.180 335 R CB -0.006 30.298 30.300 0.007 0.000 1.077 335 R HN 0.158 nan 8.270 nan 0.000 0.513 336 S N 0.731 116.442 115.700 0.017 0.000 2.617 336 S HA 0.345 4.824 4.470 0.015 0.000 0.269 336 S C -2.195 172.426 174.600 0.035 0.000 1.292 336 S CA -1.361 56.853 58.200 0.025 0.000 1.010 336 S CB 0.976 64.196 63.200 0.034 0.000 0.944 336 S HN 0.468 nan 8.310 nan 0.000 0.536 337 P HA 0.327 nan 4.420 nan 0.000 0.272 337 P C -0.465 176.897 177.300 0.103 0.000 1.223 337 P CA -0.523 62.610 63.100 0.055 0.000 0.784 337 P CB 0.243 31.922 31.700 -0.035 0.000 0.923 338 C N 1.627 121.027 119.300 0.166 0.000 3.080 338 C HA 0.465 4.934 4.460 0.015 0.000 0.307 338 C C 1.536 176.649 174.990 0.205 0.000 1.311 338 C CA -0.786 58.320 59.018 0.146 0.000 1.533 338 C CB 0.567 28.356 27.740 0.082 0.000 1.970 338 C HN 0.373 nan 8.230 nan 0.000 0.467 339 M N 0.982 120.650 119.600 0.114 0.000 2.346 339 M HA -0.101 4.388 4.480 0.015 0.000 0.263 339 M C 2.048 178.312 176.300 -0.060 0.000 1.064 339 M CA 1.584 56.886 55.300 0.004 0.000 1.083 339 M CB -1.357 31.215 32.600 -0.047 0.000 1.399 339 M HN 0.835 nan 8.290 nan 0.000 0.435 340 Q N -0.208 119.602 119.800 0.017 0.000 2.291 340 Q HA -0.144 4.205 4.340 0.015 0.000 0.205 340 Q C 1.230 177.297 176.000 0.111 0.000 0.970 340 Q CA 0.816 56.641 55.803 0.037 0.000 0.876 340 Q CB -0.071 28.703 28.738 0.059 0.000 0.935 340 Q HN 0.535 nan 8.270 nan 0.000 0.455 341 D N 0.629 121.115 120.400 0.143 0.000 2.219 341 D HA -0.131 4.518 4.640 0.015 0.000 0.205 341 D C 1.720 178.108 176.300 0.147 0.000 0.970 341 D CA 0.690 54.829 54.000 0.231 0.000 0.851 341 D CB -0.098 40.892 40.800 0.317 0.000 0.943 341 D HN 0.185 nan 8.370 nan 0.000 0.488 342 R N 1.056 121.437 120.500 -0.198 0.000 2.091 342 R HA -0.148 4.201 4.340 0.015 0.000 0.238 342 R C 2.238 178.349 176.300 -0.315 0.000 1.136 342 R CA 1.805 57.578 56.100 -0.545 0.000 0.959 342 R CB -0.024 29.627 30.300 -1.082 0.000 0.856 342 R HN 0.166 nan 8.270 nan 0.000 0.437 343 S N -0.973 114.558 115.700 -0.283 0.000 2.442 343 S HA -0.132 4.347 4.470 0.015 0.000 0.236 343 S C 1.090 175.446 174.600 -0.408 0.000 1.007 343 S CA 1.177 59.167 58.200 -0.350 0.000 0.965 343 S CB -0.336 62.646 63.200 -0.364 0.000 0.773 343 S HN 0.549 nan 8.310 nan 0.000 0.504 344 H N 0.377 119.424 119.070 -0.039 0.000 2.529 344 H HA 0.458 5.030 4.556 0.027 0.000 0.277 344 H C 0.078 175.432 175.328 0.043 0.000 1.004 344 H CA 0.234 56.287 56.048 0.009 0.000 1.167 344 H CB -0.026 29.750 29.762 0.023 0.000 1.445 344 H HN 0.386 nan 8.280 nan 0.000 0.554 345 M N 1.443 121.100 119.600 0.094 0.000 2.693 345 M HA 0.186 4.675 4.480 0.015 0.000 0.224 345 M C -1.999 174.364 176.300 0.104 0.000 1.149 345 M CA -1.467 53.922 55.300 0.150 0.000 0.622 345 M CB 1.940 34.690 32.600 0.249 0.000 1.443 345 M HN -0.035 nan 8.290 nan 0.000 0.431 346 P HA -0.220 nan 4.420 nan 0.000 0.216 346 P C 1.176 178.593 177.300 0.194 0.000 1.150 346 P CA 1.594 64.774 63.100 0.133 0.000 0.837 346 P CB 0.113 31.912 31.700 0.165 0.000 0.786 347 Y N 1.476 121.829 120.300 0.088 0.000 2.114 347 Y HA -0.163 4.396 4.550 0.014 0.000 0.284 347 Y C 2.467 178.427 175.900 0.102 0.000 1.143 347 Y CA 2.379 60.517 58.100 0.063 0.000 1.135 347 Y CB -1.167 37.319 38.460 0.043 0.000 0.980 347 Y HN -0.094 nan 8.280 nan 0.000 0.499 348 T N -0.226 114.449 114.554 0.203 0.000 2.788 348 T HA -0.195 4.163 4.350 0.015 0.000 0.268 348 T C 1.488 176.271 174.700 0.138 0.000 1.044 348 T CA 1.596 63.797 62.100 0.169 0.000 1.139 348 T CB -0.444 68.582 68.868 0.263 0.000 0.867 348 T HN 0.358 nan 8.240 nan 0.000 0.454 349 D N 1.143 121.607 120.400 0.107 0.000 2.144 349 D HA -0.013 4.636 4.640 0.015 0.000 0.199 349 D C 2.212 178.606 176.300 0.157 0.000 0.984 349 D CA 1.160 55.160 54.000 0.001 0.000 0.834 349 D CB -0.309 40.245 40.800 -0.411 0.000 0.955 349 D HN 0.372 nan 8.370 nan 0.000 0.465 350 A N -0.212 122.717 122.820 0.182 0.000 1.969 350 A HA -0.059 4.269 4.320 0.015 0.000 0.218 350 A C 2.538 180.085 177.584 -0.061 0.000 1.169 350 A CA 1.171 53.293 52.037 0.142 0.000 0.635 350 A CB -0.584 18.407 19.000 -0.015 0.000 0.810 350 A HN 0.191 nan 8.150 nan 0.000 0.445 351 V N -0.389 119.431 119.914 -0.157 0.000 2.343 351 V HA -0.214 3.915 4.120 0.015 0.000 0.247 351 V C 2.578 178.697 176.094 0.042 0.000 1.051 351 V CA 2.004 64.238 62.300 -0.110 0.000 1.036 351 V CB -0.586 31.181 31.823 -0.093 0.000 0.654 351 V HN 0.377 nan 8.190 nan 0.000 0.451 352 V N -0.542 119.411 119.914 0.064 0.000 2.358 352 V HA -0.267 3.861 4.120 0.015 0.000 0.246 352 V C 2.303 178.376 176.094 -0.036 0.000 1.047 352 V CA 2.180 64.519 62.300 0.064 0.000 1.035 352 V CB -0.867 31.018 31.823 0.103 0.000 0.658 352 V HN 0.601 nan 8.190 nan 0.000 0.452 353 H N -0.149 118.762 119.070 -0.265 0.000 2.353 353 H HA -0.150 4.416 4.556 0.017 0.000 0.300 353 H C 2.308 177.347 175.328 -0.483 0.000 1.090 353 H CA 1.858 57.506 56.048 -0.667 0.000 1.327 353 H CB -0.050 28.706 29.762 -1.677 0.000 1.383 353 H HN 0.415 nan 8.280 nan 0.000 0.508 354 E N 0.424 120.516 120.200 -0.179 0.000 2.106 354 E HA -0.110 4.249 4.350 0.015 0.000 0.192 354 E C 2.197 178.938 176.600 0.234 0.000 0.984 354 E CA 0.862 57.310 56.400 0.079 0.000 0.806 354 E CB -0.350 29.267 29.700 -0.139 0.000 0.750 354 E HN 0.218 nan 8.360 nan 0.000 0.458 355 V N 0.991 121.076 119.914 0.285 0.000 2.255 355 V HA -0.322 3.807 4.120 0.015 0.000 0.247 355 V C 2.427 178.624 176.094 0.172 0.000 1.051 355 V CA 2.358 64.840 62.300 0.303 0.000 1.018 355 V CB -0.602 31.331 31.823 0.184 0.000 0.641 355 V HN 0.390 nan 8.190 nan 0.000 0.445 356 Q N -0.611 119.256 119.800 0.113 0.000 2.084 356 Q HA -0.229 4.120 4.340 0.015 0.000 0.202 356 Q C 2.500 178.530 176.000 0.050 0.000 0.978 356 Q CA 1.558 57.381 55.803 0.033 0.000 0.844 356 Q CB -0.289 28.449 28.738 -0.001 0.000 0.898 356 Q HN 0.530 nan 8.270 nan 0.000 0.426 357 R N 0.062 120.667 120.500 0.174 0.000 2.066 357 R HA -0.179 4.170 4.340 0.015 0.000 0.232 357 R C 2.171 178.553 176.300 0.138 0.000 1.131 357 R CA 1.305 57.492 56.100 0.146 0.000 0.955 357 R CB -0.320 30.096 30.300 0.193 0.000 0.851 357 R HN 0.293 nan 8.270 nan 0.000 0.432 358 Y N 1.880 122.213 120.300 0.054 0.000 2.145 358 Y HA -0.202 4.356 4.550 0.013 0.000 0.286 358 Y C 2.141 178.110 175.900 0.115 0.000 1.145 358 Y CA 2.184 60.337 58.100 0.089 0.000 1.148 358 Y CB -0.200 38.389 38.460 0.216 0.000 0.981 358 Y HN 0.189 nan 8.280 nan 0.000 0.507 359 I N -1.899 118.646 120.570 -0.043 0.000 2.676 359 I HA -0.051 4.127 4.170 0.015 0.000 0.259 359 I C 0.450 176.461 176.117 -0.177 0.000 1.194 359 I CA 1.330 62.425 61.300 -0.341 0.000 1.473 359 I CB -0.541 37.106 38.000 -0.589 0.000 1.096 359 I HN 0.201 nan 8.210 nan 0.000 0.443 360 D N 0.941 121.292 120.400 -0.082 0.000 2.812 360 D HA -0.226 4.422 4.640 0.015 0.000 0.237 360 D C 0.690 176.947 176.300 -0.072 0.000 1.162 360 D CA 0.691 54.633 54.000 -0.096 0.000 0.740 360 D CB -0.980 39.696 40.800 -0.207 0.000 1.000 360 D HN 0.519 nan 8.370 nan 0.000 0.416 361 L N 0.969 122.158 121.223 -0.057 0.000 2.043 361 L HA 0.006 4.355 4.340 0.015 0.000 0.212 361 L C 1.033 177.917 176.870 0.024 0.000 1.075 361 L CA 1.744 56.584 54.840 0.000 0.000 0.752 361 L CB 0.034 42.081 42.059 -0.021 0.000 0.891 361 L HN 0.507 nan 8.230 nan 0.000 0.432 362 L N -0.144 121.074 121.223 -0.008 0.000 2.457 362 L HA 0.261 4.610 4.340 0.015 0.000 0.252 362 L C -1.633 175.245 176.870 0.014 0.000 1.132 362 L CA -1.410 53.451 54.840 0.035 0.000 0.938 362 L CB 0.931 43.001 42.059 0.017 0.000 1.246 362 L HN -0.056 nan 8.230 nan 0.000 0.476 363 P HA -0.192 nan 4.420 nan 0.000 0.218 363 P C 1.020 178.318 177.300 -0.003 0.000 1.152 363 P CA 1.455 64.544 63.100 -0.018 0.000 0.857 363 P CB 0.105 31.797 31.700 -0.013 0.000 0.787 364 T N -6.230 108.350 114.554 0.045 0.000 3.331 364 T HA 0.506 4.864 4.350 0.015 0.000 0.282 364 T C 0.490 175.211 174.700 0.034 0.000 1.010 364 T CA -0.011 62.107 62.100 0.029 0.000 0.928 364 T CB -0.482 68.411 68.868 0.041 0.000 1.154 364 T HN 0.056 nan 8.240 nan 0.000 0.516 365 S N 0.548 116.262 115.700 0.023 0.000 3.711 365 S HA -0.183 4.296 4.470 0.015 0.000 0.625 365 S C -0.198 174.415 174.600 0.022 0.000 2.458 365 S CA 0.831 59.043 58.200 0.020 0.000 4.059 365 S CB -1.216 61.993 63.200 0.015 0.000 0.257 365 S HN 0.713 nan 8.310 nan 0.000 0.974 366 L N 2.596 123.841 121.223 0.036 0.000 2.342 366 L HA 0.523 4.872 4.340 0.015 0.000 0.271 366 L C -2.185 174.714 176.870 0.048 0.000 1.008 366 L CA -2.108 52.733 54.840 0.002 0.000 0.818 366 L CB 1.770 43.862 42.059 0.055 0.000 1.296 366 L HN 0.523 nan 8.230 nan 0.000 0.427 367 P HA 0.115 nan 4.420 nan 0.000 0.268 367 P C -0.819 176.503 177.300 0.038 0.000 1.205 367 P CA 0.192 63.258 63.100 -0.056 0.000 0.771 367 P CB 0.752 32.298 31.700 -0.256 0.000 0.858 368 H N 0.561 119.574 119.070 -0.095 0.000 2.669 368 H HA 0.740 5.305 4.556 0.014 0.000 0.318 368 H C -0.298 174.972 175.328 -0.097 0.000 1.429 368 H CA -0.974 55.021 56.048 -0.087 0.000 1.460 368 H CB 1.912 31.646 29.762 -0.048 0.000 1.784 368 H HN 0.550 nan 8.280 nan 0.000 0.750 369 A N 0.703 123.509 122.820 -0.024 0.000 2.589 369 A HA 0.373 4.702 4.320 0.015 0.000 0.296 369 A C -0.782 176.699 177.584 -0.171 0.000 1.062 369 A CA -0.662 51.318 52.037 -0.095 0.000 0.686 369 A CB 0.773 19.710 19.000 -0.106 0.000 1.282 369 A HN 0.437 nan 8.150 nan 0.000 0.404 370 V N 0.326 120.082 119.914 -0.263 0.000 2.686 370 V HA 0.566 4.695 4.120 0.015 0.000 0.295 370 V C 1.152 177.093 176.094 -0.254 0.000 1.055 370 V CA 0.661 62.720 62.300 -0.401 0.000 1.050 370 V CB 0.637 32.118 31.823 -0.570 0.000 0.984 370 V HN 1.412 nan 8.190 nan 0.000 0.482 371 T N -0.510 113.906 114.554 -0.230 0.000 3.088 371 T HA 0.164 4.523 4.350 0.015 0.000 0.259 371 T C 0.617 175.250 174.700 -0.112 0.000 1.122 371 T CA 0.511 62.524 62.100 -0.146 0.000 1.095 371 T CB -0.914 67.888 68.868 -0.110 0.000 0.930 371 T HN 1.457 nan 8.240 nan 0.000 0.508 372 C N -0.875 118.346 119.300 -0.131 0.000 3.284 372 C HA 0.596 5.065 4.460 0.015 0.000 0.348 372 C C -1.648 173.282 174.990 -0.101 0.000 1.448 372 C CA -1.597 57.368 59.018 -0.089 0.000 1.223 372 C CB 0.867 28.570 27.740 -0.060 0.000 1.588 372 C HN 0.152 nan 8.230 nan 0.000 0.451 373 D N 1.347 121.711 120.400 -0.060 0.000 2.417 373 D HA 0.484 5.133 4.640 0.015 0.000 0.250 373 D C -0.364 175.913 176.300 -0.038 0.000 1.166 373 D CA 0.850 54.824 54.000 -0.044 0.000 0.881 373 D CB 0.765 41.556 40.800 -0.015 0.000 1.164 373 D HN 0.719 nan 8.370 nan 0.000 0.467 374 I N 1.186 121.734 120.570 -0.036 0.000 2.656 374 I HA 0.202 4.381 4.170 0.015 0.000 0.292 374 I C -0.750 175.421 176.117 0.090 0.000 1.144 374 I CA -0.985 60.317 61.300 0.004 0.000 1.038 374 I CB 1.909 39.869 38.000 -0.067 0.000 1.244 374 I HN 0.068 nan 8.210 nan 0.000 0.420 375 K N 6.588 127.060 120.400 0.119 0.000 2.276 375 K HA 0.294 4.622 4.320 0.015 0.000 0.283 375 K C -1.780 174.985 176.600 0.276 0.000 1.044 375 K CA -0.219 56.161 56.287 0.155 0.000 0.944 375 K CB 0.820 33.372 32.500 0.087 0.000 1.012 375 K HN 0.461 nan 8.250 nan 0.000 0.472 376 F N 6.134 126.163 119.950 0.132 0.000 2.659 376 F HA 0.361 4.896 4.527 0.013 0.000 0.342 376 F C -0.135 175.741 175.800 0.128 0.000 1.168 376 F CA -0.371 57.736 58.000 0.178 0.000 1.003 376 F CB 0.500 39.686 39.000 0.309 0.000 1.267 376 F HN 0.891 nan 8.300 nan 0.000 0.463 377 R N 1.814 122.085 120.500 -0.381 0.000 3.895 377 R HA -0.306 4.042 4.340 0.015 0.000 0.431 377 R C 0.034 176.097 176.300 -0.395 0.000 0.241 377 R CA 1.340 57.181 56.100 -0.432 0.000 1.369 377 R CB -0.903 29.055 30.300 -0.570 0.000 1.017 377 R HN 0.630 nan 8.270 nan 0.000 0.556 378 N N 1.189 119.471 118.700 -0.698 0.000 2.375 378 N HA 0.112 4.860 4.740 0.015 0.000 0.220 378 N C -0.804 174.292 175.510 -0.690 0.000 1.170 378 N CA 0.654 53.323 53.050 -0.634 0.000 0.833 378 N CB 0.010 38.145 38.487 -0.586 0.000 1.069 378 N HN 0.181 nan 8.380 nan 0.000 0.479 379 Y N -0.625 119.697 120.300 0.037 0.000 2.598 379 Y HA 0.580 5.139 4.550 0.014 0.000 0.340 379 Y C -0.051 175.909 175.900 0.101 0.000 1.038 379 Y CA -1.236 56.914 58.100 0.084 0.000 1.100 379 Y CB 1.444 39.983 38.460 0.131 0.000 1.281 379 Y HN -0.241 nan 8.280 nan 0.000 0.488 380 L N 3.311 124.689 121.223 0.258 0.000 2.377 380 L HA 0.523 4.872 4.340 0.015 0.000 0.270 380 L C -1.171 175.782 176.870 0.137 0.000 0.991 380 L CA -0.233 54.702 54.840 0.158 0.000 0.851 380 L CB 1.188 43.308 42.059 0.101 0.000 1.218 380 L HN 0.447 nan 8.230 nan 0.000 0.420 381 I N 4.856 125.491 120.570 0.108 0.000 2.321 381 I HA 0.406 4.585 4.170 0.015 0.000 0.291 381 I C -2.084 174.021 176.117 -0.020 0.000 0.998 381 I CA -1.879 59.443 61.300 0.036 0.000 1.227 381 I CB 1.706 39.704 38.000 -0.003 0.000 1.368 381 I HN 0.324 nan 8.210 nan 0.000 0.466 382 P HA 0.083 nan 4.420 nan 0.000 0.277 382 P C -0.730 176.530 177.300 -0.067 0.000 1.240 382 P CA -0.708 62.373 63.100 -0.031 0.000 0.798 382 P CB 0.972 32.668 31.700 -0.007 0.000 0.979 383 K N 1.345 121.705 120.400 -0.067 0.000 2.511 383 K HA 0.055 4.384 4.320 0.015 0.000 0.277 383 K C 1.114 177.669 176.600 -0.074 0.000 1.025 383 K CA 1.336 57.574 56.287 -0.082 0.000 1.112 383 K CB -0.965 31.500 32.500 -0.059 0.000 0.859 383 K HN 0.817 nan 8.250 nan 0.000 0.485 384 G N 2.574 111.316 108.800 -0.097 0.000 2.195 384 G HA2 -0.241 3.727 3.960 0.015 0.000 0.246 384 G HA3 -0.241 3.727 3.960 0.015 0.000 0.246 384 G C 0.132 174.986 174.900 -0.077 0.000 0.984 384 G CA 0.253 45.307 45.100 -0.078 0.000 0.633 384 G HN 0.685 nan 8.290 nan 0.000 0.525 385 T N 2.747 117.247 114.554 -0.091 0.000 2.888 385 T HA 0.445 4.804 4.350 0.015 0.000 0.301 385 T C 0.781 175.425 174.700 -0.094 0.000 1.001 385 T CA 0.892 62.941 62.100 -0.085 0.000 1.147 385 T CB 1.000 69.815 68.868 -0.089 0.000 0.931 385 T HN 0.296 nan 8.240 nan 0.000 0.541 386 T N 5.160 119.665 114.554 -0.082 0.000 2.888 386 T HA 0.252 4.610 4.350 0.015 0.000 0.301 386 T C 0.233 174.886 174.700 -0.078 0.000 1.001 386 T CA -0.340 61.712 62.100 -0.080 0.000 1.147 386 T CB 0.054 68.867 68.868 -0.092 0.000 0.931 386 T HN 0.287 nan 8.240 nan 0.000 0.541 387 I N 3.975 124.520 120.570 -0.041 0.000 2.406 387 I HA 0.379 4.558 4.170 0.015 0.000 0.290 387 I C -0.408 175.680 176.117 -0.049 0.000 0.999 387 I CA -0.976 60.309 61.300 -0.026 0.000 1.124 387 I CB 1.439 39.492 38.000 0.088 0.000 1.289 387 I HN 0.441 nan 8.210 nan 0.000 0.441 388 L N 7.652 128.811 121.223 -0.107 0.000 2.296 388 L HA 0.553 4.901 4.340 0.015 0.000 0.286 388 L C -0.587 176.197 176.870 -0.143 0.000 1.023 388 L CA -0.207 54.566 54.840 -0.111 0.000 0.812 388 L CB 1.245 43.233 42.059 -0.118 0.000 1.223 388 L HN 0.339 nan 8.230 nan 0.000 0.421 389 I N 3.215 123.699 120.570 -0.143 0.000 2.359 389 I HA 0.283 4.462 4.170 0.015 0.000 0.294 389 I C 0.369 176.416 176.117 -0.115 0.000 0.987 389 I CA 0.163 61.357 61.300 -0.176 0.000 1.225 389 I CB 1.789 39.633 38.000 -0.261 0.000 1.366 389 I HN 0.578 nan 8.210 nan 0.000 0.466 390 S N 6.340 121.975 115.700 -0.108 0.000 2.485 390 S HA 0.329 4.808 4.470 0.015 0.000 0.312 390 S C 1.203 175.741 174.600 -0.103 0.000 1.102 390 S CA -0.473 57.681 58.200 -0.077 0.000 1.066 390 S CB -0.058 63.110 63.200 -0.054 0.000 1.102 390 S HN 0.602 nan 8.310 nan 0.000 0.519 391 L N 3.776 124.954 121.223 -0.075 0.000 2.156 391 L HA -0.041 4.308 4.340 0.015 0.000 0.208 391 L C 2.591 179.435 176.870 -0.043 0.000 1.095 391 L CA 0.962 55.767 54.840 -0.059 0.000 0.770 391 L CB -0.870 41.154 42.059 -0.060 0.000 0.914 391 L HN 0.546 nan 8.230 nan 0.000 0.439 392 T N -0.437 114.071 114.554 -0.077 0.000 2.737 392 T HA -0.209 4.150 4.350 0.015 0.000 0.269 392 T C 2.079 176.751 174.700 -0.046 0.000 1.040 392 T CA 1.812 63.838 62.100 -0.124 0.000 1.142 392 T CB -0.273 68.510 68.868 -0.142 0.000 0.861 392 T HN 0.548 nan 8.240 nan 0.000 0.456 393 S N 0.601 116.234 115.700 -0.111 0.000 2.447 393 S HA -0.031 4.448 4.470 0.015 0.000 0.233 393 S C 1.990 176.592 174.600 0.004 0.000 1.006 393 S CA 0.673 58.748 58.200 -0.208 0.000 0.957 393 S CB -0.465 62.215 63.200 -0.866 0.000 0.773 393 S HN 0.342 nan 8.310 nan 0.000 0.507 394 V N 1.287 121.251 119.914 0.083 0.000 2.581 394 V HA 0.187 4.315 4.120 0.015 0.000 0.240 394 V C 2.411 178.763 176.094 0.431 0.000 1.054 394 V CA 0.845 63.307 62.300 0.270 0.000 1.076 394 V CB -0.662 31.275 31.823 0.189 0.000 0.748 394 V HN 0.400 nan 8.190 nan 0.000 0.474 395 L N -0.227 121.186 121.223 0.316 0.000 2.191 395 L HA -0.132 4.217 4.340 0.015 0.000 0.212 395 L C 1.733 178.805 176.870 0.337 0.000 1.103 395 L CA 1.485 56.528 54.840 0.338 0.000 0.769 395 L CB -0.482 41.725 42.059 0.246 0.000 0.908 395 L HN 0.489 nan 8.230 nan 0.000 0.438 396 H N -1.262 117.885 119.070 0.128 0.000 2.469 396 H HA 0.099 4.663 4.556 0.015 0.000 0.286 396 H C -0.155 175.263 175.328 0.150 0.000 1.106 396 H CA -0.489 55.615 56.048 0.093 0.000 1.055 396 H CB 0.426 30.204 29.762 0.026 0.000 1.618 396 H HN 0.199 nan 8.280 nan 0.000 0.559 397 D N 1.924 122.515 120.400 0.318 0.000 2.434 397 D HA -0.076 4.573 4.640 0.015 0.000 0.252 397 D C 0.891 177.216 176.300 0.041 0.000 1.185 397 D CA 0.134 54.228 54.000 0.156 0.000 0.886 397 D CB 0.706 41.561 40.800 0.091 0.000 1.148 397 D HN 0.572 nan 8.370 nan 0.000 0.483 398 N N 3.168 121.888 118.700 0.034 0.000 2.461 398 N HA -0.098 4.651 4.740 0.015 0.000 0.188 398 N C 1.254 176.723 175.510 -0.067 0.000 1.134 398 N CA 0.353 53.405 53.050 0.003 0.000 0.878 398 N CB 0.349 38.861 38.487 0.042 0.000 0.972 398 N HN 0.332 nan 8.380 nan 0.000 0.456 399 K N 0.237 120.554 120.400 -0.140 0.000 2.214 399 K HA 0.016 4.344 4.320 0.015 0.000 0.201 399 K C 1.729 178.102 176.600 -0.378 0.000 1.049 399 K CA 0.434 56.604 56.287 -0.194 0.000 0.978 399 K CB 0.096 32.499 32.500 -0.162 0.000 0.842 399 K HN 0.066 nan 8.250 nan 0.000 0.474 400 E N -0.080 119.717 120.200 -0.671 0.000 2.152 400 E HA -0.069 4.289 4.350 0.015 0.000 0.192 400 E C -0.431 175.549 176.600 -1.034 0.000 0.983 400 E CA 1.109 56.829 56.400 -1.134 0.000 0.818 400 E CB 0.157 28.602 29.700 -2.091 0.000 0.758 400 E HN 0.261 nan 8.360 nan 0.000 0.467 401 F N 0.753 120.468 119.950 -0.392 0.000 2.531 401 F HA 0.390 4.923 4.527 0.011 0.000 0.333 401 F C -2.208 173.454 175.800 -0.229 0.000 1.292 401 F CA -2.791 54.954 58.000 -0.425 0.000 1.184 401 F CB 1.381 39.947 39.000 -0.722 0.000 1.426 401 F HN -0.201 nan 8.300 nan 0.000 0.559 402 P HA -0.085 nan 4.420 nan 0.000 0.263 402 P C -0.143 177.274 177.300 0.196 0.000 1.175 402 P CA 0.568 63.711 63.100 0.073 0.000 0.761 402 P CB 0.322 32.040 31.700 0.030 0.000 0.794 403 N N 1.268 120.047 118.700 0.132 0.000 2.708 403 N HA -0.124 4.624 4.740 0.015 0.000 0.255 403 N C -1.469 174.163 175.510 0.202 0.000 1.046 403 N CA 0.364 53.506 53.050 0.154 0.000 0.715 403 N CB -1.082 37.486 38.487 0.136 0.000 0.895 403 N HN 0.441 nan 8.380 nan 0.000 0.545 404 P HA -0.117 nan 4.420 nan 0.000 0.222 404 P C 0.868 178.120 177.300 -0.081 0.000 1.147 404 P CA 1.160 64.189 63.100 -0.118 0.000 0.790 404 P CB 0.405 32.055 31.700 -0.082 0.000 0.780 405 E N -1.058 119.213 120.200 0.118 0.000 2.481 405 E HA 0.083 4.442 4.350 0.015 0.000 0.195 405 E C 1.008 177.832 176.600 0.374 0.000 1.047 405 E CA 0.423 56.953 56.400 0.216 0.000 0.867 405 E CB -0.244 29.575 29.700 0.199 0.000 0.858 405 E HN 0.338 nan 8.360 nan 0.000 0.513 406 M N 0.161 119.954 119.600 0.322 0.000 2.314 406 M HA 0.220 4.709 4.480 0.015 0.000 0.342 406 M C 0.020 176.476 176.300 0.260 0.000 1.171 406 M CA -1.001 54.481 55.300 0.302 0.000 1.098 406 M CB 0.320 33.020 32.600 0.167 0.000 1.559 406 M HN -0.142 nan 8.290 nan 0.000 0.459 407 F N 3.116 122.949 119.950 -0.194 0.000 2.445 407 F HA 0.353 4.889 4.527 0.016 0.000 0.359 407 F C -0.466 175.135 175.800 -0.332 0.000 1.101 407 F CA -0.073 57.613 58.000 -0.523 0.000 1.177 407 F CB 0.290 38.670 39.000 -1.033 0.000 1.110 407 F HN 0.515 nan 8.300 nan 0.000 0.522 408 D N 8.302 128.176 120.400 -0.876 0.000 2.452 408 D HA 0.275 4.923 4.640 0.015 0.000 0.226 408 D C -2.366 173.552 176.300 -0.637 0.000 1.366 408 D CA -1.913 51.655 54.000 -0.721 0.000 0.986 408 D CB 2.081 42.509 40.800 -0.619 0.000 1.420 408 D HN 0.153 nan 8.370 nan 0.000 0.583 409 P HA -0.153 nan 4.420 nan 0.000 0.218 409 P C 0.997 178.104 177.300 -0.321 0.000 1.146 409 P CA 1.027 63.856 63.100 -0.452 0.000 0.820 409 P CB 0.051 31.382 31.700 -0.615 0.000 0.778 410 H N -2.433 116.488 119.070 -0.248 0.000 2.561 410 H HA -0.044 4.522 4.556 0.016 0.000 0.278 410 H C 1.553 176.759 175.328 -0.203 0.000 1.014 410 H CA 0.921 56.857 56.048 -0.187 0.000 1.211 410 H CB -0.515 29.147 29.762 -0.167 0.000 1.365 410 H HN 0.464 nan 8.280 nan 0.000 0.594 411 H N -1.005 117.985 119.070 -0.133 0.000 2.518 411 H HA -0.077 4.486 4.556 0.013 0.000 0.289 411 H C 0.437 175.391 175.328 -0.622 0.000 1.051 411 H CA 0.562 56.456 56.048 -0.256 0.000 1.280 411 H CB 0.162 29.745 29.762 -0.299 0.000 1.380 411 H HN 0.191 nan 8.280 nan 0.000 0.566 412 F N 0.145 120.025 119.950 -0.117 0.000 2.850 412 F HA 0.250 4.780 4.527 0.006 0.000 0.329 412 F C -0.778 174.712 175.800 -0.517 0.000 1.182 412 F CA -0.348 57.423 58.000 -0.381 0.000 1.270 412 F CB 0.869 39.613 39.000 -0.427 0.000 0.979 412 F HN -0.068 nan 8.300 nan 0.000 0.506 413 L N 0.876 121.941 121.223 -0.263 0.000 2.436 413 L HA 0.354 4.703 4.340 0.015 0.000 0.268 413 L C -0.272 176.525 176.870 -0.121 0.000 0.974 413 L CA -1.085 53.633 54.840 -0.204 0.000 0.826 413 L CB 1.398 43.317 42.059 -0.234 0.000 1.291 413 L HN 0.075 nan 8.230 nan 0.000 0.406 414 D N 1.486 121.823 120.400 -0.105 0.000 2.414 414 D HA 0.079 4.728 4.640 0.015 0.000 0.251 414 D C 0.578 176.872 176.300 -0.010 0.000 1.252 414 D CA -0.205 53.752 54.000 -0.072 0.000 0.999 414 D CB 0.750 41.506 40.800 -0.073 0.000 1.093 414 D HN 0.415 nan 8.370 nan 0.000 0.515 415 E N -0.583 119.606 120.200 -0.018 0.000 2.401 415 E HA -0.020 4.338 4.350 0.015 0.000 0.199 415 E C 1.615 178.223 176.600 0.013 0.000 1.023 415 E CA 0.967 57.365 56.400 -0.002 0.000 0.859 415 E CB -0.365 29.322 29.700 -0.022 0.000 0.780 415 E HN 0.709 nan 8.360 nan 0.000 0.523 416 G N -0.382 108.426 108.800 0.014 0.000 3.126 416 G HA2 0.268 4.236 3.960 0.015 0.000 0.224 416 G HA3 0.268 4.236 3.960 0.015 0.000 0.224 416 G C 1.054 175.980 174.900 0.043 0.000 1.142 416 G CA 0.196 45.309 45.100 0.022 0.000 0.759 416 G HN 0.331 nan 8.290 nan 0.000 0.550 417 G N -0.010 108.826 108.800 0.061 0.000 2.157 417 G HA2 -0.269 3.699 3.960 0.015 0.000 0.248 417 G HA3 -0.269 3.699 3.960 0.015 0.000 0.248 417 G C 0.215 175.149 174.900 0.055 0.000 0.979 417 G CA -0.079 45.069 45.100 0.080 0.000 0.650 417 G HN 0.466 nan 8.290 nan 0.000 0.529 418 N N -0.141 118.578 118.700 0.032 0.000 2.513 418 N HA 0.424 5.172 4.740 0.015 0.000 0.274 418 N C 0.026 175.553 175.510 0.029 0.000 1.189 418 N CA -0.458 52.620 53.050 0.046 0.000 0.975 418 N CB 0.857 39.363 38.487 0.032 0.000 1.157 418 N HN 0.176 nan 8.380 nan 0.000 0.465 419 F N 1.244 121.166 119.950 -0.046 0.000 2.608 419 F HA -0.019 4.502 4.527 -0.010 0.000 0.380 419 F C 0.774 176.533 175.800 -0.067 0.000 1.083 419 F CA 0.363 58.319 58.000 -0.074 0.000 1.266 419 F CB 0.470 39.405 39.000 -0.108 0.000 1.076 419 F HN 0.263 nan 8.300 nan 0.000 0.574 420 K N 7.656 127.447 120.400 -1.015 0.000 2.449 420 K HA 0.198 4.527 4.320 0.015 0.000 0.257 420 K C -0.577 175.546 176.600 -0.794 0.000 0.989 420 K CA -0.975 54.928 56.287 -0.639 0.000 0.916 420 K CB 0.649 32.909 32.500 -0.401 0.000 1.136 420 K HN 0.621 nan 8.250 nan 0.000 0.439 421 K N 2.085 122.246 120.400 -0.400 0.000 2.138 421 K HA 0.266 4.595 4.320 0.015 0.000 0.251 421 K C -0.930 175.679 176.600 0.015 0.000 1.015 421 K CA -0.241 56.008 56.287 -0.063 0.000 0.917 421 K CB 1.622 34.249 32.500 0.212 0.000 1.021 421 K HN 0.433 nan 8.250 nan 0.000 0.485 422 S N 0.429 116.253 115.700 0.206 0.000 2.540 422 S HA 0.300 4.779 4.470 0.015 0.000 0.275 422 S C 0.048 174.853 174.600 0.342 0.000 1.123 422 S CA -0.829 57.496 58.200 0.208 0.000 0.907 422 S CB 1.354 64.686 63.200 0.221 0.000 1.081 422 S HN 0.631 nan 8.310 nan 0.000 0.476 423 K N 2.135 122.685 120.400 0.250 0.000 2.362 423 K HA -0.026 4.303 4.320 0.015 0.000 0.200 423 K C 0.211 176.949 176.600 0.230 0.000 1.046 423 K CA 1.226 57.642 56.287 0.215 0.000 0.952 423 K CB -0.159 32.375 32.500 0.057 0.000 0.753 423 K HN 0.646 nan 8.250 nan 0.000 0.466 424 Y N -0.742 119.621 120.300 0.105 0.000 2.490 424 Y HA 0.054 4.609 4.550 0.009 0.000 0.281 424 Y C 0.348 176.540 175.900 0.487 0.000 1.174 424 Y CA -0.628 57.605 58.100 0.223 0.000 1.295 424 Y CB -0.113 38.382 38.460 0.058 0.000 1.062 424 Y HN -0.068 nan 8.280 nan 0.000 0.522 425 F N 1.878 122.155 119.950 0.544 0.000 2.566 425 F HA 0.275 4.812 4.527 0.017 0.000 0.349 425 F C 0.221 176.225 175.800 0.340 0.000 1.245 425 F CA -0.489 57.814 58.000 0.506 0.000 1.169 425 F CB -0.281 39.072 39.000 0.589 0.000 1.470 425 F HN -0.049 nan 8.300 nan 0.000 0.634 426 M N 7.893 127.465 119.600 -0.047 0.000 3.036 426 M HA 0.173 4.661 4.480 0.015 0.000 0.323 426 M C -1.650 174.509 176.300 -0.234 0.000 1.248 426 M CA -1.080 54.170 55.300 -0.084 0.000 0.819 426 M CB 0.537 33.156 32.600 0.031 0.000 1.361 426 M HN 0.210 nan 8.290 nan 0.000 0.510 427 P HA -0.073 nan 4.420 nan 0.000 0.226 427 P C 0.571 177.561 177.300 -0.516 0.000 1.153 427 P CA 1.215 63.981 63.100 -0.558 0.000 0.777 427 P CB 0.008 31.215 31.700 -0.822 0.000 0.794 428 F N -0.519 119.318 119.950 -0.188 0.000 2.693 428 F HA 0.265 4.800 4.527 0.013 0.000 0.303 428 F C 1.569 177.343 175.800 -0.043 0.000 1.097 428 F CA 0.194 58.142 58.000 -0.087 0.000 1.330 428 F CB -0.239 38.725 39.000 -0.060 0.000 1.067 428 F HN -0.054 nan 8.300 nan 0.000 0.565 429 S N -0.116 115.624 115.700 0.067 0.000 3.795 429 S HA 0.136 4.615 4.470 0.015 0.000 0.634 429 S C -0.491 174.147 174.600 0.063 0.000 2.115 429 S CA -0.180 58.046 58.200 0.043 0.000 2.496 429 S CB -1.146 62.100 63.200 0.075 0.000 0.325 429 S HN 1.057 nan 8.310 nan 0.000 1.601 430 A N -0.268 122.579 122.820 0.044 0.000 2.586 430 A HA 0.874 5.203 4.320 0.015 0.000 0.290 430 A C 0.882 178.494 177.584 0.048 0.000 1.086 430 A CA 0.903 52.964 52.037 0.040 0.000 0.665 430 A CB 0.322 19.315 19.000 -0.011 0.000 1.279 430 A HN 2.954 nan 8.150 nan 0.000 0.423 431 G N 0.539 109.370 108.800 0.051 0.000 2.598 431 G HA2 -0.155 3.814 3.960 0.015 0.000 0.244 431 G HA3 -0.155 3.814 3.960 0.015 0.000 0.244 431 G C 0.520 175.499 174.900 0.132 0.000 1.302 431 G CA 0.369 45.513 45.100 0.074 0.000 0.903 431 G HN 1.070 nan 8.290 nan 0.000 0.575 432 K N 0.288 120.792 120.400 0.174 0.000 2.147 432 K HA -0.007 4.322 4.320 0.015 0.000 0.205 432 K C 2.258 179.078 176.600 0.368 0.000 1.049 432 K CA 1.259 57.706 56.287 0.266 0.000 0.936 432 K CB -0.137 32.558 32.500 0.326 0.000 0.722 432 K HN 0.396 nan 8.250 nan 0.000 0.446 433 R N 0.814 121.483 120.500 0.282 0.000 2.334 433 R HA 0.204 4.553 4.340 0.015 0.000 0.220 433 R C 0.789 177.218 176.300 0.214 0.000 0.917 433 R CA -0.370 55.885 56.100 0.259 0.000 1.073 433 R CB -0.449 29.867 30.300 0.027 0.000 1.056 433 R HN 0.226 nan 8.270 nan 0.000 0.506 434 I N 1.297 121.978 120.570 0.185 0.000 2.948 434 I HA -0.208 3.971 4.170 0.015 0.000 0.303 434 I C 0.721 176.915 176.117 0.128 0.000 1.224 434 I CA 0.266 61.653 61.300 0.146 0.000 1.442 434 I CB 0.572 38.637 38.000 0.109 0.000 1.328 434 I HN 0.179 nan 8.210 nan 0.000 0.578 435 C N 7.660 127.045 119.300 0.142 0.000 2.271 435 C HA -0.069 4.400 4.460 0.015 0.000 0.397 435 C C 1.857 176.865 174.990 0.030 0.000 1.533 435 C CA 0.400 59.492 59.018 0.122 0.000 1.433 435 C CB -0.624 27.274 27.740 0.263 0.000 2.511 435 C HN 0.788 nan 8.230 nan 0.000 0.610 436 V N 6.342 126.277 119.914 0.035 0.000 3.078 436 V HA 0.079 4.208 4.120 0.015 0.000 0.265 436 V C 1.969 178.039 176.094 -0.041 0.000 1.122 436 V CA 2.382 64.683 62.300 0.001 0.000 1.141 436 V CB -0.399 31.437 31.823 0.021 0.000 0.735 436 V HN 1.102 nan 8.190 nan 0.000 0.498 437 G N -0.994 107.781 108.800 -0.042 0.000 3.371 437 G HA2 0.030 3.998 3.960 0.015 0.000 0.248 437 G HA3 0.030 3.998 3.960 0.015 0.000 0.248 437 G C 1.056 175.856 174.900 -0.167 0.000 1.161 437 G CA 0.415 45.475 45.100 -0.067 0.000 0.796 437 G HN 0.578 nan 8.290 nan 0.000 0.539 438 E N 0.832 120.835 120.200 -0.329 0.000 2.033 438 E HA -0.199 4.160 4.350 0.015 0.000 0.199 438 E C 2.634 178.919 176.600 -0.525 0.000 1.011 438 E CA 1.433 57.355 56.400 -0.797 0.000 0.815 438 E CB -0.138 29.099 29.700 -0.771 0.000 0.755 438 E HN 0.307 nan 8.360 nan 0.000 0.451 439 A N 1.061 123.708 122.820 -0.288 0.000 1.865 439 A HA -0.191 4.137 4.320 0.015 0.000 0.217 439 A C 2.219 179.722 177.584 -0.135 0.000 1.191 439 A CA 1.587 53.516 52.037 -0.181 0.000 0.623 439 A CB -0.895 18.035 19.000 -0.117 0.000 0.826 439 A HN 0.420 nan 8.150 nan 0.000 0.444 440 L N -0.191 120.964 121.223 -0.113 0.000 2.042 440 L HA -0.138 4.211 4.340 0.015 0.000 0.210 440 L C 2.636 179.468 176.870 -0.063 0.000 1.076 440 L CA 2.433 57.225 54.840 -0.081 0.000 0.749 440 L CB -0.712 41.307 42.059 -0.067 0.000 0.893 440 L HN 0.354 nan 8.230 nan 0.000 0.432 441 A N -0.623 122.179 122.820 -0.031 0.000 1.898 441 A HA -0.028 4.300 4.320 0.015 0.000 0.216 441 A C 2.350 179.981 177.584 0.078 0.000 1.181 441 A CA 1.400 53.482 52.037 0.076 0.000 0.620 441 A CB -1.584 17.586 19.000 0.284 0.000 0.819 441 A HN 0.538 nan 8.150 nan 0.000 0.442 442 G N -0.659 108.159 108.800 0.030 0.000 2.422 442 G HA2 -0.231 3.737 3.960 0.015 0.000 0.218 442 G HA3 -0.231 3.737 3.960 0.015 0.000 0.218 442 G C 1.634 176.542 174.900 0.013 0.000 1.146 442 G CA 1.210 46.334 45.100 0.042 0.000 0.769 442 G HN 0.467 nan 8.290 nan 0.000 0.547 443 M N 0.007 119.581 119.600 -0.042 0.000 2.132 443 M HA -0.006 4.483 4.480 0.015 0.000 0.263 443 M C 2.535 178.738 176.300 -0.160 0.000 1.065 443 M CA 1.331 56.599 55.300 -0.054 0.000 1.122 443 M CB -0.290 32.260 32.600 -0.083 0.000 1.365 443 M HN 0.297 nan 8.290 nan 0.000 0.411 444 E N 0.560 120.596 120.200 -0.273 0.000 2.051 444 E HA -0.184 4.175 4.350 0.015 0.000 0.192 444 E C 2.030 178.378 176.600 -0.421 0.000 0.991 444 E CA 1.229 57.237 56.400 -0.653 0.000 0.799 444 E CB -0.250 29.205 29.700 -0.408 0.000 0.748 444 E HN 0.462 nan 8.360 nan 0.000 0.449 445 L N 0.003 121.184 121.223 -0.070 0.000 1.989 445 L HA -0.186 4.163 4.340 0.015 0.000 0.211 445 L C 2.488 179.409 176.870 0.085 0.000 1.071 445 L CA 1.260 56.141 54.840 0.068 0.000 0.749 445 L CB -0.446 41.683 42.059 0.117 0.000 0.890 445 L HN 0.139 nan 8.230 nan 0.000 0.431 446 F N 0.482 120.402 119.950 -0.051 0.000 2.113 446 F HA -0.184 4.359 4.527 0.027 0.000 0.297 446 F C 2.271 178.064 175.800 -0.011 0.000 1.103 446 F CA 1.436 59.421 58.000 -0.024 0.000 1.248 446 F CB -0.011 38.962 39.000 -0.045 0.000 0.999 446 F HN -0.145 nan 8.300 nan 0.000 0.475 447 L N -0.955 120.242 121.223 -0.042 0.000 2.093 447 L HA -0.198 4.151 4.340 0.015 0.000 0.208 447 L C 2.376 179.250 176.870 0.006 0.000 1.085 447 L CA 0.752 55.528 54.840 -0.107 0.000 0.755 447 L CB -0.785 41.243 42.059 -0.052 0.000 0.904 447 L HN 0.124 nan 8.230 nan 0.000 0.435 448 F N 0.115 120.070 119.950 0.009 0.000 2.163 448 F HA -0.120 4.418 4.527 0.018 0.000 0.297 448 F C 2.338 178.150 175.800 0.019 0.000 1.094 448 F CA 0.819 58.837 58.000 0.030 0.000 1.290 448 F CB -1.020 38.016 39.000 0.061 0.000 1.017 448 F HN -0.063 nan 8.300 nan 0.000 0.483 449 L N -0.248 121.076 121.223 0.168 0.000 2.046 449 L HA -0.216 4.133 4.340 0.015 0.000 0.208 449 L C 2.564 179.450 176.870 0.026 0.000 1.077 449 L CA 1.950 56.854 54.840 0.107 0.000 0.747 449 L CB -1.189 40.917 42.059 0.078 0.000 0.896 449 L HN 0.264 nan 8.230 nan 0.000 0.432 450 T N -4.565 109.901 114.554 -0.146 0.000 2.821 450 T HA -0.114 4.245 4.350 0.015 0.000 0.267 450 T C 2.026 176.702 174.700 -0.039 0.000 1.046 450 T CA 1.299 63.289 62.100 -0.182 0.000 1.139 450 T CB -0.321 68.257 68.868 -0.484 0.000 0.871 450 T HN 0.141 nan 8.240 nan 0.000 0.454 451 S N 1.425 117.133 115.700 0.015 0.000 2.368 451 S HA 0.065 4.544 4.470 0.015 0.000 0.225 451 S C 1.968 176.648 174.600 0.134 0.000 1.030 451 S CA 1.184 59.429 58.200 0.075 0.000 0.999 451 S CB -0.503 62.775 63.200 0.130 0.000 0.844 451 S HN 0.490 nan 8.310 nan 0.000 0.459 452 I N 1.126 121.817 120.570 0.202 0.000 2.226 452 I HA -0.159 4.020 4.170 0.015 0.000 0.245 452 I C 1.889 178.209 176.117 0.339 0.000 1.100 452 I CA 1.161 62.669 61.300 0.346 0.000 1.374 452 I CB -0.267 37.931 38.000 0.329 0.000 1.057 452 I HN 0.234 nan 8.210 nan 0.000 0.413 453 L N 0.043 121.386 121.223 0.201 0.000 2.313 453 L HA -0.151 4.198 4.340 0.015 0.000 0.214 453 L C 2.533 179.468 176.870 0.109 0.000 1.119 453 L CA 0.743 55.680 54.840 0.162 0.000 0.809 453 L CB -0.429 41.700 42.059 0.116 0.000 0.933 453 L HN 0.373 nan 8.230 nan 0.000 0.449 454 Q N 0.198 120.039 119.800 0.069 0.000 2.172 454 Q HA -0.135 4.214 4.340 0.015 0.000 0.200 454 Q C 1.507 177.491 176.000 -0.027 0.000 0.964 454 Q CA 1.094 56.912 55.803 0.026 0.000 0.855 454 Q CB 0.294 29.035 28.738 0.005 0.000 0.918 454 Q HN 0.550 nan 8.270 nan 0.000 0.444 455 N N -1.228 117.413 118.700 -0.098 0.000 2.368 455 N HA 0.104 4.853 4.740 0.015 0.000 0.178 455 N C -0.634 174.544 175.510 -0.553 0.000 1.076 455 N CA 0.358 53.166 53.050 -0.403 0.000 0.889 455 N CB 0.682 38.764 38.487 -0.675 0.000 1.040 455 N HN 0.018 nan 8.380 nan 0.000 0.463 456 F N 0.546 120.567 119.950 0.118 0.000 2.603 456 F HA 0.385 4.920 4.527 0.014 0.000 0.317 456 F C -0.140 175.709 175.800 0.082 0.000 1.066 456 F CA -0.999 57.080 58.000 0.132 0.000 0.941 456 F CB 1.214 40.364 39.000 0.250 0.000 1.291 456 F HN -0.332 nan 8.300 nan 0.000 0.472 457 N N 0.712 119.571 118.700 0.266 0.000 2.456 457 N HA 0.662 5.411 4.740 0.015 0.000 0.296 457 N C -1.571 173.978 175.510 0.065 0.000 1.102 457 N CA -0.732 52.389 53.050 0.119 0.000 0.924 457 N CB 1.430 39.963 38.487 0.077 0.000 1.186 457 N HN 0.346 nan 8.380 nan 0.000 0.492 458 L N 1.716 122.927 121.223 -0.020 0.000 2.295 458 L HA 0.457 4.806 4.340 0.015 0.000 0.285 458 L C -0.141 176.658 176.870 -0.118 0.000 1.035 458 L CA -0.737 54.007 54.840 -0.160 0.000 0.806 458 L CB 1.076 43.033 42.059 -0.169 0.000 1.214 458 L HN 0.400 nan 8.230 nan 0.000 0.426 459 K N 2.387 122.695 120.400 -0.152 0.000 2.483 459 K HA 0.350 4.679 4.320 0.015 0.000 0.256 459 K C -0.667 175.877 176.600 -0.093 0.000 0.961 459 K CA -0.216 56.019 56.287 -0.087 0.000 0.873 459 K CB 1.779 34.249 32.500 -0.050 0.000 1.107 459 K HN 0.450 nan 8.250 nan 0.000 0.432 460 S N 5.098 120.758 115.700 -0.068 0.000 2.562 460 S HA 0.239 4.718 4.470 0.015 0.000 0.275 460 S C 0.992 175.580 174.600 -0.020 0.000 1.281 460 S CA -0.826 57.345 58.200 -0.048 0.000 1.045 460 S CB 0.352 63.519 63.200 -0.056 0.000 0.962 460 S HN 0.614 nan 8.310 nan 0.000 0.503 461 L N 4.479 125.704 121.223 0.002 0.000 2.005 461 L HA 0.053 4.402 4.340 0.015 0.000 0.207 461 L C 1.515 178.394 176.870 0.015 0.000 1.072 461 L CA 1.357 56.205 54.840 0.015 0.000 0.744 461 L CB -1.911 40.170 42.059 0.036 0.000 0.895 461 L HN 0.728 nan 8.230 nan 0.000 0.433 462 V N -0.781 119.145 119.914 0.020 0.000 3.003 462 V HA 0.184 4.313 4.120 0.015 0.000 0.305 462 V C 0.343 176.435 176.094 -0.003 0.000 1.078 462 V CA -1.157 61.151 62.300 0.015 0.000 1.083 462 V CB 0.907 32.745 31.823 0.025 0.000 1.039 462 V HN 0.280 nan 8.190 nan 0.000 0.481 463 D N 3.400 123.797 120.400 -0.004 0.000 2.383 463 D HA 0.255 4.903 4.640 0.015 0.000 0.252 463 D C -1.600 174.683 176.300 -0.027 0.000 1.166 463 D CA -1.824 52.168 54.000 -0.013 0.000 0.879 463 D CB 1.475 42.271 40.800 -0.008 0.000 1.164 463 D HN 0.383 nan 8.370 nan 0.000 0.462 464 P HA -0.204 nan 4.420 nan 0.000 0.218 464 P C 0.879 178.134 177.300 -0.075 0.000 1.152 464 P CA 1.834 64.889 63.100 -0.074 0.000 0.857 464 P CB 0.173 31.823 31.700 -0.083 0.000 0.787 465 K N -1.610 118.759 120.400 -0.051 0.000 2.281 465 K HA -0.162 4.166 4.320 0.015 0.000 0.203 465 K C 1.679 178.264 176.600 -0.026 0.000 1.046 465 K CA 1.344 57.608 56.287 -0.040 0.000 0.938 465 K CB -0.325 32.162 32.500 -0.022 0.000 0.737 465 K HN 0.113 nan 8.250 nan 0.000 0.458 466 N N 0.175 118.863 118.700 -0.020 0.000 2.250 466 N HA -0.013 4.736 4.740 0.015 0.000 0.190 466 N C -0.405 175.104 175.510 -0.002 0.000 1.116 466 N CA -0.214 52.834 53.050 -0.004 0.000 0.881 466 N CB 0.291 38.780 38.487 0.003 0.000 1.006 466 N HN -0.068 nan 8.380 nan 0.000 0.491 467 L N 1.823 123.034 121.223 -0.020 0.000 2.584 467 L HA 0.094 4.443 4.340 0.015 0.000 0.272 467 L C -0.410 176.455 176.870 -0.009 0.000 1.195 467 L CA 0.285 55.113 54.840 -0.021 0.000 0.920 467 L CB -0.075 41.944 42.059 -0.065 0.000 1.173 467 L HN 0.137 nan 8.230 nan 0.000 0.489 468 D N 2.176 122.590 120.400 0.022 0.000 2.280 468 D HA 0.221 4.870 4.640 0.015 0.000 0.243 468 D C 0.744 177.074 176.300 0.051 0.000 1.129 468 D CA 0.211 54.236 54.000 0.042 0.000 0.848 468 D CB 1.112 41.946 40.800 0.057 0.000 1.107 468 D HN 0.655 nan 8.370 nan 0.000 0.471 469 T N -0.104 114.497 114.554 0.078 0.000 3.145 469 T HA 0.132 4.491 4.350 0.015 0.000 0.255 469 T C 0.523 175.334 174.700 0.185 0.000 1.039 469 T CA -0.471 61.704 62.100 0.125 0.000 0.928 469 T CB -0.365 68.607 68.868 0.173 0.000 1.029 469 T HN 0.249 nan 8.240 nan 0.000 0.554 470 T N 5.385 120.021 114.554 0.137 0.000 2.867 470 T HA 0.237 4.595 4.350 0.015 0.000 0.297 470 T C -2.433 172.335 174.700 0.114 0.000 0.989 470 T CA -0.549 61.631 62.100 0.133 0.000 1.159 470 T CB 0.506 69.433 68.868 0.098 0.000 0.928 470 T HN 0.275 nan 8.240 nan 0.000 0.538 471 P HA 0.150 nan 4.420 nan 0.000 0.269 471 P C -0.196 177.143 177.300 0.065 0.000 1.209 471 P CA -0.567 62.599 63.100 0.110 0.000 0.776 471 P CB 0.293 32.091 31.700 0.164 0.000 0.876 472 V N 1.175 121.113 119.914 0.039 0.000 2.686 472 V HA 0.293 4.422 4.120 0.015 0.000 0.295 472 V C 0.131 176.249 176.094 0.041 0.000 1.057 472 V CA -0.744 61.578 62.300 0.037 0.000 1.012 472 V CB 0.938 32.777 31.823 0.027 0.000 1.006 472 V HN 0.219 nan 8.190 nan 0.000 0.477 473 V N 4.530 124.465 119.914 0.035 0.000 2.673 473 V HA 0.229 4.358 4.120 0.015 0.000 0.303 473 V C 0.489 176.601 176.094 0.030 0.000 1.046 473 V CA 0.399 62.721 62.300 0.036 0.000 1.126 473 V CB 0.105 31.947 31.823 0.032 0.000 0.934 473 V HN 1.143 nan 8.190 nan 0.000 0.487 474 N N 2.553 121.279 118.700 0.044 0.000 2.405 474 N HA 0.300 5.049 4.740 0.015 0.000 0.274 474 N C 0.697 176.247 175.510 0.066 0.000 1.170 474 N CA 0.127 53.203 53.050 0.044 0.000 0.848 474 N CB 2.398 40.924 38.487 0.064 0.000 1.629 474 N HN 0.557 nan 8.380 nan 0.000 0.481 475 G N 0.471 109.303 108.800 0.053 0.000 2.464 475 G HA2 -0.034 3.935 3.960 0.015 0.000 0.217 475 G HA3 -0.034 3.935 3.960 0.015 0.000 0.217 475 G C 0.532 175.393 174.900 -0.065 0.000 1.138 475 G CA 0.678 45.819 45.100 0.069 0.000 0.793 475 G HN 0.486 nan 8.290 nan 0.000 0.539 476 F N 0.165 120.220 119.950 0.174 0.000 2.778 476 F HA 0.607 5.143 4.527 0.015 0.000 0.314 476 F C 1.011 176.870 175.800 0.097 0.000 1.073 476 F CA -0.439 57.653 58.000 0.153 0.000 1.218 476 F CB 0.761 39.867 39.000 0.177 0.000 1.037 476 F HN 0.182 nan 8.300 nan 0.000 0.594 477 A N -0.510 122.463 122.820 0.255 0.000 2.413 477 A HA 0.670 4.999 4.320 0.015 0.000 0.307 477 A C -0.351 177.314 177.584 0.135 0.000 1.087 477 A CA -0.522 51.619 52.037 0.174 0.000 0.750 477 A CB 0.720 19.816 19.000 0.159 0.000 1.296 477 A HN -0.063 nan 8.150 nan 0.000 0.423 478 S N 0.622 116.401 115.700 0.133 0.000 2.430 478 S HA 0.429 4.907 4.470 0.015 0.000 0.282 478 S C -0.188 174.559 174.600 0.246 0.000 1.186 478 S CA -0.280 58.025 58.200 0.175 0.000 1.060 478 S CB 0.238 63.534 63.200 0.161 0.000 0.966 478 S HN 0.545 nan 8.310 nan 0.000 0.501 479 V N 6.788 126.796 119.914 0.156 0.000 2.555 479 V HA 0.502 4.630 4.120 0.015 0.000 0.302 479 V C -2.028 173.973 176.094 -0.155 0.000 1.038 479 V CA -2.128 60.197 62.300 0.042 0.000 0.887 479 V CB 1.913 33.757 31.823 0.034 0.000 0.991 479 V HN 0.594 nan 8.190 nan 0.000 0.434 480 P HA 0.378 nan 4.420 nan 0.000 0.279 480 P C -2.769 174.413 177.300 -0.196 0.000 1.252 480 P CA -1.812 60.870 63.100 -0.697 0.000 0.811 480 P CB 0.630 31.688 31.700 -1.070 0.000 1.035 481 P HA 0.173 nan 4.420 nan 0.000 0.275 481 P C -0.358 177.041 177.300 0.165 0.000 1.266 481 P CA -0.317 62.825 63.100 0.070 0.000 0.793 481 P CB 0.372 32.126 31.700 0.090 0.000 1.074 482 F N 1.916 121.893 119.950 0.045 0.000 2.471 482 F HA 0.340 4.876 4.527 0.015 0.000 0.353 482 F C -0.336 175.526 175.800 0.104 0.000 1.113 482 F CA 0.361 58.367 58.000 0.011 0.000 1.262 482 F CB 0.043 39.029 39.000 -0.023 0.000 1.146 482 F HN 0.346 nan 8.300 nan 0.000 0.578 483 Y N 2.074 121.964 120.300 -0.684 0.000 2.656 483 Y HA 0.614 5.173 4.550 0.015 0.000 0.334 483 Y C -1.714 173.844 175.900 -0.570 0.000 1.179 483 Y CA -1.372 56.501 58.100 -0.377 0.000 1.050 483 Y CB 0.906 39.263 38.460 -0.172 0.000 1.308 483 Y HN 0.617 nan 8.280 nan 0.000 0.456 484 Q N 2.221 121.923 119.800 -0.164 0.000 2.484 484 Q HA 0.862 5.211 4.340 0.015 0.000 0.285 484 Q C -1.459 174.550 176.000 0.017 0.000 1.097 484 Q CA -1.326 54.372 55.803 -0.176 0.000 0.802 484 Q CB 3.653 32.362 28.738 -0.049 0.000 1.444 484 Q HN 0.825 nan 8.270 nan 0.000 0.429 485 L N -2.968 118.236 121.223 -0.032 0.000 2.671 485 L HA 0.767 5.116 4.340 0.015 0.000 0.259 485 L C -1.570 175.203 176.870 -0.163 0.000 1.021 485 L CA -1.065 53.714 54.840 -0.102 0.000 0.871 485 L CB 1.672 43.624 42.059 -0.177 0.000 1.472 485 L HN 0.653 nan 8.230 nan 0.000 0.410 486 C N 0.834 120.012 119.300 -0.203 0.000 2.329 486 C HA 0.628 5.097 4.460 0.015 0.000 0.329 486 C C -0.283 174.532 174.990 -0.291 0.000 1.275 486 C CA -0.242 58.700 59.018 -0.127 0.000 1.726 486 C CB 0.282 27.998 27.740 -0.039 0.000 2.291 486 C HN 0.542 nan 8.230 nan 0.000 0.514 487 F N 3.432 123.299 119.950 -0.138 0.000 2.335 487 F HA 0.440 4.975 4.527 0.014 0.000 0.365 487 F C 0.548 176.334 175.800 -0.023 0.000 1.122 487 F CA -0.176 57.665 58.000 -0.264 0.000 1.151 487 F CB 0.209 38.722 39.000 -0.813 0.000 1.282 487 F HN 0.369 nan 8.300 nan 0.000 0.513 488 I N 5.581 126.291 120.570 0.233 0.000 2.304 488 I HA 0.256 4.434 4.170 0.015 0.000 0.291 488 I C -2.223 174.138 176.117 0.406 0.000 1.018 488 I CA -2.253 59.210 61.300 0.271 0.000 1.260 488 I CB 0.809 38.892 38.000 0.138 0.000 1.390 488 I HN 0.240 nan 8.210 nan 0.000 0.475 489 P HA -0.063 nan 4.420 nan 0.000 0.259 489 P C 0.131 177.502 177.300 0.119 0.000 1.163 489 P CA 0.348 63.550 63.100 0.169 0.000 0.760 489 P CB 0.384 32.144 31.700 0.100 0.000 0.762 490 I N 5.110 125.708 120.570 0.047 0.000 2.775 490 I HA 0.003 4.182 4.170 0.015 0.000 0.290 490 I C 0.846 177.032 176.117 0.115 0.000 1.203 490 I CA 0.685 62.025 61.300 0.066 0.000 1.433 490 I CB 0.077 38.085 38.000 0.014 0.000 1.354 490 I HN 0.566 nan 8.210 nan 0.000 0.579 491 H N 4.987 123.976 119.070 -0.135 0.000 3.017 491 H HA 0.527 5.092 4.556 0.015 0.000 0.346 491 H C -1.696 173.429 175.328 -0.338 0.000 1.286 491 H CA -0.865 55.130 56.048 -0.089 0.000 1.120 491 H CB 1.128 30.880 29.762 -0.016 0.000 1.860 491 H HN 0.623 nan 8.280 nan 0.000 0.542 492 H N 0.000 118.913 119.070 -0.262 0.000 2.539 492 H HA 0.000 4.564 4.556 0.014 0.000 0.296 492 H CA 0.000 55.882 56.048 -0.277 0.000 1.023 492 H CB 0.000 29.695 29.762 -0.112 0.000 1.292 492 H HN 0.000 nan 8.280 nan 0.000 0.496