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 1xco_1_B DATA FIRST_RESID 0 DATA SEQUENCE GMADLFSTVQ EKVAGKDVKI VFPEGLDERI LEAVSKLAGN KVLNPIVIGN DATA SEQUENCE ENEIQAKAKE LNLTLGGVKI YDPHTYEGME DLVQAFVERR KGKATEEQAR DATA SEQUENCE KALLDENYFG TMLVYKGLAD GLVSGAAHST ADTVRPALQI IKTKEGVKKT DATA SEQUENCE SGVFIMARGE EQYVFADCAI NIAPDSQDLA EIAIESANTA KMFDIEPRVA DATA SEQUENCE MLSFSTKGSA KSDETEKVAD AVKIAKEKAP ELTLDGEFQF DAAFVPSVAE DATA SEQUENCE KKAPDSEIKG DANVFVFPSL EAGNIGYKIA QRLGNFEAVG PILQGLNMPV DATA SEQUENCE NDLSRGCNAE DVYNLALITA AQAL 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.856 174.900 -0.073 0.000 0.946 0 G CA 0.000 45.068 45.100 -0.054 0.000 0.502 1 M N 1.968 121.527 119.600 -0.069 0.000 2.435 1 M HA 0.561 5.041 4.480 -0.000 0.000 0.265 1 M C 2.417 178.629 176.300 -0.147 0.000 1.104 1 M CA 2.143 57.356 55.300 -0.145 0.000 1.140 1 M CB -0.211 32.336 32.600 -0.089 0.000 1.372 1 M HN 0.519 nan 8.290 nan 0.000 0.456 2 A N 0.372 123.209 122.820 0.028 0.000 1.902 2 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 2 A C 1.747 179.383 177.584 0.088 0.000 1.181 2 A CA 2.065 54.189 52.037 0.144 0.000 0.623 2 A CB -1.081 17.985 19.000 0.111 0.000 0.818 2 A HN 0.592 nan 8.150 nan 0.000 0.443 3 D N -0.311 120.102 120.400 0.020 0.000 2.263 3 D HA -0.137 4.503 4.640 -0.000 0.000 0.208 3 D C 1.775 178.080 176.300 0.009 0.000 0.971 3 D CA 1.110 55.120 54.000 0.018 0.000 0.867 3 D CB -0.289 40.509 40.800 -0.004 0.000 0.929 3 D HN 0.522 nan 8.370 nan 0.000 0.492 4 L N -0.903 120.281 121.223 -0.064 0.000 2.179 4 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 4 L C 1.968 178.811 176.870 -0.045 0.000 1.096 4 L CA 0.741 55.521 54.840 -0.100 0.000 0.779 4 L CB -0.097 41.808 42.059 -0.257 0.000 0.922 4 L HN -0.134 nan 8.230 nan 0.000 0.443 5 F N -0.898 119.133 119.950 0.136 0.000 2.270 5 F HA -0.093 4.434 4.527 0.000 0.000 0.295 5 F C 2.522 178.377 175.800 0.091 0.000 1.087 5 F CA 0.817 58.896 58.000 0.131 0.000 1.365 5 F CB -0.129 38.952 39.000 0.133 0.000 1.056 5 F HN -0.004 nan 8.300 nan 0.000 0.506 6 S N -0.454 115.398 115.700 0.252 0.000 2.419 6 S HA -0.171 4.299 4.470 -0.000 0.000 0.235 6 S C 1.958 176.625 174.600 0.112 0.000 1.019 6 S CA 1.680 59.975 58.200 0.159 0.000 0.982 6 S CB -0.591 62.675 63.200 0.111 0.000 0.789 6 S HN 0.354 nan 8.310 nan 0.000 0.490 7 T N 2.158 116.772 114.554 0.101 0.000 2.737 7 T HA -0.044 4.306 4.350 -0.000 0.000 0.265 7 T C 1.994 176.718 174.700 0.040 0.000 1.038 7 T CA 1.276 63.413 62.100 0.061 0.000 1.144 7 T CB -0.393 68.511 68.868 0.059 0.000 0.866 7 T HN 0.237 nan 8.240 nan 0.000 0.434 8 V N 1.522 121.471 119.914 0.058 0.000 2.244 8 V HA -0.196 3.924 4.120 -0.000 0.000 0.244 8 V C 2.606 178.715 176.094 0.026 0.000 1.042 8 V CA 1.849 64.148 62.300 -0.001 0.000 1.006 8 V CB -0.800 31.043 31.823 0.033 0.000 0.641 8 V HN 0.452 nan 8.190 nan 0.000 0.446 9 Q N -0.154 119.698 119.800 0.087 0.000 2.308 9 Q HA -0.309 4.031 4.340 -0.000 0.000 0.209 9 Q C 2.135 178.160 176.000 0.042 0.000 0.985 9 Q CA 2.025 57.868 55.803 0.068 0.000 0.881 9 Q CB -0.071 28.742 28.738 0.125 0.000 0.917 9 Q HN 0.710 nan 8.270 nan 0.000 0.443 10 E N 0.823 121.047 120.200 0.041 0.000 2.051 10 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 10 E C 1.467 178.072 176.600 0.008 0.000 0.991 10 E CA 1.979 58.394 56.400 0.026 0.000 0.799 10 E CB 0.062 29.777 29.700 0.026 0.000 0.748 10 E HN 0.407 nan 8.360 nan 0.000 0.449 11 K N -0.369 120.028 120.400 -0.005 0.000 2.155 11 K HA -0.018 4.302 4.320 -0.000 0.000 0.203 11 K C 2.187 178.774 176.600 -0.022 0.000 1.052 11 K CA 1.222 57.498 56.287 -0.018 0.000 0.948 11 K CB 0.009 32.488 32.500 -0.035 0.000 0.728 11 K HN 0.017 nan 8.250 nan 0.000 0.448 12 V N 2.009 121.909 119.914 -0.024 0.000 2.346 12 V HA -0.025 4.095 4.120 -0.000 0.000 0.244 12 V C 1.178 177.257 176.094 -0.024 0.000 1.037 12 V CA 0.782 63.063 62.300 -0.031 0.000 1.029 12 V CB -0.469 31.328 31.823 -0.044 0.000 0.663 12 V HN 0.315 nan 8.190 nan 0.000 0.454 13 A N 0.067 122.879 122.820 -0.012 0.000 2.565 13 A HA 0.374 4.694 4.320 -0.000 0.000 0.237 13 A C 1.665 179.246 177.584 -0.006 0.000 1.053 13 A CA 0.978 53.011 52.037 -0.006 0.000 0.755 13 A CB -0.726 18.281 19.000 0.012 0.000 0.980 13 A HN 1.350 nan 8.150 nan 0.000 0.506 14 G N 1.862 110.658 108.800 -0.007 0.000 2.454 14 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.225 14 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.225 14 G C 0.915 175.810 174.900 -0.009 0.000 1.138 14 G CA 0.759 45.855 45.100 -0.006 0.000 0.667 14 G HN 0.810 nan 8.290 nan 0.000 0.512 15 K N 2.251 122.644 120.400 -0.012 0.000 2.616 15 K HA 0.246 4.566 4.320 -0.000 0.000 0.192 15 K C 0.810 177.402 176.600 -0.014 0.000 1.031 15 K CA 0.771 57.050 56.287 -0.013 0.000 1.004 15 K CB -0.559 31.931 32.500 -0.017 0.000 0.810 15 K HN 0.913 nan 8.250 nan 0.000 0.497 16 D N -1.004 119.387 120.400 -0.014 0.000 2.982 16 D HA -0.189 4.451 4.640 -0.000 0.000 0.207 16 D C -0.648 175.644 176.300 -0.013 0.000 1.258 16 D CA 0.367 54.359 54.000 -0.013 0.000 0.758 16 D CB -1.786 39.009 40.800 -0.009 0.000 0.886 16 D HN -0.116 nan 8.370 nan 0.000 0.389 17 V N 0.733 120.636 119.914 -0.019 0.000 2.546 17 V HA 0.239 4.359 4.120 -0.000 0.000 0.284 17 V C 0.960 177.046 176.094 -0.013 0.000 1.050 17 V CA -0.566 61.721 62.300 -0.021 0.000 0.981 17 V CB 1.330 33.133 31.823 -0.033 0.000 0.990 17 V HN 0.234 nan 8.190 nan 0.000 0.474 18 K N 4.270 124.664 120.400 -0.010 0.000 2.227 18 K HA 0.611 4.931 4.320 -0.000 0.000 0.280 18 K C -0.973 175.619 176.600 -0.013 0.000 1.041 18 K CA -0.045 56.244 56.287 0.003 0.000 0.905 18 K CB 0.944 33.451 32.500 0.012 0.000 1.068 18 K HN 0.421 nan 8.250 nan 0.000 0.470 19 I N 2.921 123.501 120.570 0.017 0.000 2.465 19 I HA 0.234 4.404 4.170 -0.000 0.000 0.291 19 I C -0.978 175.115 176.117 -0.040 0.000 1.014 19 I CA -0.808 60.440 61.300 -0.088 0.000 1.093 19 I CB 2.041 39.934 38.000 -0.178 0.000 1.267 19 I HN 0.276 nan 8.210 nan 0.000 0.431 20 V N 6.085 125.903 119.914 -0.161 0.000 2.509 20 V HA 0.388 4.508 4.120 -0.000 0.000 0.284 20 V C -0.687 175.294 176.094 -0.188 0.000 1.047 20 V CA -0.489 61.787 62.300 -0.040 0.000 0.952 20 V CB 0.727 32.515 31.823 -0.057 0.000 0.988 20 V HN 0.385 nan 8.190 nan 0.000 0.469 21 F N 4.779 124.722 119.950 -0.012 0.000 2.443 21 F HA 0.430 4.957 4.527 -0.000 0.000 0.369 21 F C -1.737 174.081 175.800 0.030 0.000 1.090 21 F CA -2.375 55.626 58.000 0.002 0.000 1.129 21 F CB 1.396 40.394 39.000 -0.003 0.000 1.367 21 F HN 0.354 nan 8.300 nan 0.000 0.465 22 P HA -0.184 nan 4.420 nan 0.000 0.217 22 P C 0.038 177.445 177.300 0.179 0.000 1.148 22 P CA 1.376 64.561 63.100 0.142 0.000 0.828 22 P CB 0.173 31.908 31.700 0.059 0.000 0.783 23 E N -0.589 119.732 120.200 0.201 0.000 2.148 23 E HA 0.162 4.512 4.350 -0.000 0.000 0.308 23 E C 1.656 178.333 176.600 0.129 0.000 1.278 23 E CA -0.118 56.390 56.400 0.180 0.000 1.368 23 E CB -0.924 28.879 29.700 0.172 0.000 1.229 23 E HN 0.141 nan 8.360 nan 0.000 0.494 24 G N 1.180 110.051 108.800 0.118 0.000 2.475 24 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.220 24 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.220 24 G C 1.091 176.018 174.900 0.045 0.000 1.125 24 G CA 0.369 45.515 45.100 0.077 0.000 0.755 24 G HN 0.329 nan 8.290 nan 0.000 0.565 25 L N 0.465 121.717 121.223 0.048 0.000 2.592 25 L HA 0.269 4.609 4.340 -0.000 0.000 0.227 25 L C 0.208 177.090 176.870 0.019 0.000 1.127 25 L CA -0.216 54.641 54.840 0.028 0.000 0.884 25 L CB -0.530 41.546 42.059 0.028 0.000 1.065 25 L HN 0.124 nan 8.230 nan 0.000 0.457 26 D N 0.201 120.617 120.400 0.027 0.000 2.343 26 D HA 0.009 4.649 4.640 -0.000 0.000 0.255 26 D C 1.539 177.843 176.300 0.008 0.000 1.187 26 D CA 0.048 54.060 54.000 0.020 0.000 0.875 26 D CB 0.966 41.788 40.800 0.037 0.000 1.136 26 D HN 0.282 nan 8.370 nan 0.000 0.469 27 E N 3.022 123.224 120.200 0.003 0.000 2.209 27 E HA -0.272 4.078 4.350 -0.000 0.000 0.196 27 E C 1.436 178.033 176.600 -0.006 0.000 0.993 27 E CA 0.742 57.139 56.400 -0.005 0.000 0.819 27 E CB 0.066 29.763 29.700 -0.004 0.000 0.745 27 E HN 0.326 nan 8.360 nan 0.000 0.477 28 R N 0.521 121.025 120.500 0.006 0.000 2.066 28 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 28 R C 2.270 178.575 176.300 0.007 0.000 1.131 28 R CA 1.148 57.256 56.100 0.013 0.000 0.955 28 R CB -0.471 29.846 30.300 0.029 0.000 0.851 28 R HN 0.164 nan 8.270 nan 0.000 0.432 29 I N 0.344 120.922 120.570 0.013 0.000 2.179 29 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 29 I C 2.022 178.060 176.117 -0.131 0.000 1.088 29 I CA 1.377 62.663 61.300 -0.024 0.000 1.357 29 I CB -0.408 37.614 38.000 0.037 0.000 1.051 29 I HN 0.103 nan 8.210 nan 0.000 0.409 30 L N -0.281 120.892 121.223 -0.082 0.000 1.989 30 L HA -0.257 4.083 4.340 -0.000 0.000 0.211 30 L C 2.518 179.334 176.870 -0.091 0.000 1.071 30 L CA 1.653 56.436 54.840 -0.095 0.000 0.749 30 L CB -0.758 41.270 42.059 -0.053 0.000 0.890 30 L HN 0.280 nan 8.230 nan 0.000 0.431 31 E N 0.008 120.176 120.200 -0.054 0.000 2.085 31 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 31 E C 2.233 178.814 176.600 -0.032 0.000 0.994 31 E CA 1.371 57.749 56.400 -0.036 0.000 0.801 31 E CB -0.194 29.495 29.700 -0.018 0.000 0.743 31 E HN 0.515 nan 8.360 nan 0.000 0.453 32 A N 0.588 123.386 122.820 -0.036 0.000 1.930 32 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 32 A C 2.452 179.966 177.584 -0.118 0.000 1.175 32 A CA 0.933 52.972 52.037 0.005 0.000 0.627 32 A CB -0.510 18.510 19.000 0.034 0.000 0.815 32 A HN 0.130 nan 8.150 nan 0.000 0.443 33 V N -0.370 119.372 119.914 -0.287 0.000 2.270 33 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 33 V C 2.878 178.854 176.094 -0.197 0.000 1.043 33 V CA 2.363 64.422 62.300 -0.402 0.000 1.014 33 V CB -0.519 30.981 31.823 -0.538 0.000 0.645 33 V HN 0.701 nan 8.190 nan 0.000 0.447 34 S N -0.626 114.995 115.700 -0.132 0.000 2.374 34 S HA -0.333 4.137 4.470 -0.000 0.000 0.227 34 S C 2.132 176.709 174.600 -0.038 0.000 1.037 34 S CA 2.486 60.641 58.200 -0.075 0.000 1.024 34 S CB -0.325 62.843 63.200 -0.054 0.000 0.861 34 S HN 0.613 nan 8.310 nan 0.000 0.456 35 K N 0.043 120.441 120.400 -0.004 0.000 2.116 35 K HA 0.119 4.439 4.320 -0.000 0.000 0.203 35 K C 2.230 178.879 176.600 0.082 0.000 1.052 35 K CA 0.913 57.236 56.287 0.059 0.000 0.952 35 K CB -0.226 32.343 32.500 0.116 0.000 0.729 35 K HN 0.407 nan 8.250 nan 0.000 0.446 36 L N 0.644 121.881 121.223 0.023 0.000 2.042 36 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 36 L C 2.604 179.447 176.870 -0.046 0.000 1.076 36 L CA 1.426 56.226 54.840 -0.067 0.000 0.749 36 L CB -0.506 41.440 42.059 -0.188 0.000 0.893 36 L HN 0.293 nan 8.230 nan 0.000 0.432 37 A N 0.074 122.861 122.820 -0.056 0.000 1.898 37 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 37 A C 2.401 179.972 177.584 -0.020 0.000 1.181 37 A CA 1.568 53.578 52.037 -0.044 0.000 0.620 37 A CB -1.294 17.671 19.000 -0.058 0.000 0.819 37 A HN 0.442 nan 8.150 nan 0.000 0.442 38 G N 0.093 108.886 108.800 -0.011 0.000 2.469 38 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.220 38 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.220 38 G C 1.141 176.048 174.900 0.012 0.000 1.136 38 G CA 1.169 46.270 45.100 0.001 0.000 0.759 38 G HN 0.563 nan 8.290 nan 0.000 0.562 39 N N 0.345 119.062 118.700 0.027 0.000 2.280 39 N HA 0.075 4.815 4.740 -0.000 0.000 0.192 39 N C 0.294 175.816 175.510 0.021 0.000 1.109 39 N CA 0.159 53.230 53.050 0.034 0.000 0.855 39 N CB 0.350 38.879 38.487 0.070 0.000 0.974 39 N HN 0.367 nan 8.380 nan 0.000 0.482 40 K N -0.312 120.091 120.400 0.005 0.000 3.071 40 K HA -0.132 4.188 4.320 -0.000 0.000 0.265 40 K C 0.687 177.282 176.600 -0.008 0.000 1.060 40 K CA 0.061 56.345 56.287 -0.005 0.000 0.767 40 K CB -1.978 30.521 32.500 -0.001 0.000 1.241 40 K HN -0.029 nan 8.250 nan 0.000 0.486 41 V N -0.598 119.306 119.914 -0.017 0.000 2.307 41 V HA -0.139 3.981 4.120 -0.000 0.000 0.245 41 V C 1.100 177.166 176.094 -0.047 0.000 1.045 41 V CA 2.082 64.362 62.300 -0.034 0.000 1.024 41 V CB -0.548 31.228 31.823 -0.079 0.000 0.651 41 V HN 0.464 nan 8.190 nan 0.000 0.449 42 L N -3.817 117.373 121.223 -0.054 0.000 2.654 42 L HA 0.631 4.971 4.340 -0.000 0.000 0.257 42 L C -1.091 175.765 176.870 -0.023 0.000 1.093 42 L CA -0.918 53.900 54.840 -0.037 0.000 0.903 42 L CB 1.132 43.164 42.059 -0.045 0.000 1.520 42 L HN -0.254 nan 8.230 nan 0.000 0.402 43 N N 1.619 120.316 118.700 -0.005 0.000 2.589 43 N HA 0.401 5.141 4.740 -0.000 0.000 0.232 43 N C -2.629 172.900 175.510 0.032 0.000 1.015 43 N CA -1.149 51.901 53.050 -0.001 0.000 0.931 43 N CB 0.996 39.481 38.487 -0.004 0.000 1.150 43 N HN 0.554 nan 8.380 nan 0.000 0.512 44 P HA 0.269 nan 4.420 nan 0.000 0.275 44 P C -0.341 176.976 177.300 0.029 0.000 1.227 44 P CA -0.137 63.008 63.100 0.075 0.000 0.781 44 P CB 1.348 32.954 31.700 -0.156 0.000 0.906 45 I N 2.899 123.548 120.570 0.132 0.000 2.439 45 I HA 0.255 4.425 4.170 -0.000 0.000 0.283 45 I C 0.327 176.515 176.117 0.118 0.000 1.023 45 I CA -1.052 60.255 61.300 0.012 0.000 1.100 45 I CB 2.094 40.082 38.000 -0.020 0.000 1.238 45 I HN 0.034 nan 8.210 nan 0.000 0.445 46 V N 6.713 126.640 119.914 0.022 0.000 2.997 46 V HA 0.475 4.595 4.120 -0.000 0.000 0.311 46 V C 0.055 176.215 176.094 0.109 0.000 1.066 46 V CA -0.526 61.817 62.300 0.071 0.000 1.039 46 V CB 2.252 34.069 31.823 -0.011 0.000 1.081 46 V HN 0.395 nan 8.190 nan 0.000 0.467 47 I N 1.886 122.549 120.570 0.156 0.000 2.533 47 I HA 0.827 4.997 4.170 -0.000 0.000 0.290 47 I C 0.284 176.487 176.117 0.144 0.000 1.056 47 I CA 0.097 61.522 61.300 0.209 0.000 1.057 47 I CB 1.075 39.239 38.000 0.273 0.000 1.240 47 I HN 0.857 nan 8.210 nan 0.000 0.423 48 G N 4.862 113.735 108.800 0.123 0.000 2.369 48 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.293 48 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.293 48 G C -1.375 173.574 174.900 0.082 0.000 1.301 48 G CA -1.016 44.135 45.100 0.085 0.000 0.913 48 G HN 0.613 nan 8.290 nan 0.000 0.540 49 N N -0.235 118.510 118.700 0.074 0.000 2.475 49 N HA 0.269 5.009 4.740 -0.000 0.000 0.267 49 N C 1.241 176.785 175.510 0.057 0.000 1.169 49 N CA 0.656 53.749 53.050 0.071 0.000 0.947 49 N CB 1.313 39.837 38.487 0.061 0.000 1.061 49 N HN 0.702 nan 8.380 nan 0.000 0.466 50 E N 2.923 123.159 120.200 0.059 0.000 2.058 50 E HA -0.301 4.049 4.350 -0.000 0.000 0.194 50 E C 0.815 177.433 176.600 0.029 0.000 0.997 50 E CA 1.534 57.960 56.400 0.045 0.000 0.801 50 E CB 0.053 29.783 29.700 0.049 0.000 0.746 50 E HN 0.662 nan 8.360 nan 0.000 0.450 51 N N 0.580 119.296 118.700 0.028 0.000 2.120 51 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 51 N C 1.585 177.104 175.510 0.016 0.000 1.024 51 N CA 1.272 54.334 53.050 0.018 0.000 0.852 51 N CB -0.195 38.301 38.487 0.016 0.000 1.003 51 N HN 0.281 nan 8.380 nan 0.000 0.424 52 E N 0.268 120.480 120.200 0.020 0.000 2.031 52 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 52 E C 2.038 178.647 176.600 0.015 0.000 0.994 52 E CA 0.758 57.168 56.400 0.018 0.000 0.800 52 E CB -0.161 29.554 29.700 0.024 0.000 0.752 52 E HN 0.307 nan 8.360 nan 0.000 0.447 53 I N 0.843 121.425 120.570 0.019 0.000 2.208 53 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 53 I C 2.638 178.756 176.117 0.003 0.000 1.097 53 I CA 1.181 62.489 61.300 0.012 0.000 1.363 53 I CB -0.114 37.895 38.000 0.016 0.000 1.051 53 I HN 0.109 nan 8.210 nan 0.000 0.413 54 Q N 0.535 120.338 119.800 0.004 0.000 2.061 54 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 54 Q C 2.255 178.254 176.000 -0.002 0.000 0.984 54 Q CA 2.334 58.137 55.803 -0.001 0.000 0.846 54 Q CB -0.361 28.379 28.738 0.003 0.000 0.902 54 Q HN 0.554 nan 8.270 nan 0.000 0.421 55 A N 0.026 122.847 122.820 0.002 0.000 1.933 55 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 55 A C 1.988 179.571 177.584 -0.001 0.000 1.175 55 A CA 1.858 53.895 52.037 0.000 0.000 0.628 55 A CB -0.501 18.501 19.000 0.003 0.000 0.814 55 A HN 0.216 nan 8.150 nan 0.000 0.444 56 K N 0.371 120.771 120.400 -0.000 0.000 2.057 56 K HA 0.021 4.341 4.320 -0.000 0.000 0.207 56 K C 1.973 178.569 176.600 -0.007 0.000 1.049 56 K CA 1.655 57.941 56.287 -0.002 0.000 0.931 56 K CB -0.687 31.813 32.500 0.001 0.000 0.714 56 K HN 0.321 nan 8.250 nan 0.000 0.440 57 A N 0.931 123.745 122.820 -0.010 0.000 1.972 57 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 57 A C 2.127 179.703 177.584 -0.013 0.000 1.169 57 A CA 1.898 53.925 52.037 -0.016 0.000 0.635 57 A CB -0.529 18.458 19.000 -0.021 0.000 0.810 57 A HN 0.417 nan 8.150 nan 0.000 0.446 58 K N 0.493 120.888 120.400 -0.010 0.000 2.062 58 K HA -0.182 4.138 4.320 -0.000 0.000 0.205 58 K C 1.852 178.448 176.600 -0.007 0.000 1.051 58 K CA 1.562 57.844 56.287 -0.008 0.000 0.941 58 K CB -0.215 32.281 32.500 -0.006 0.000 0.719 58 K HN 0.735 nan 8.250 nan 0.000 0.440 59 E N 0.466 120.662 120.200 -0.006 0.000 2.409 59 E HA -0.134 4.216 4.350 -0.000 0.000 0.198 59 E C 1.414 178.010 176.600 -0.007 0.000 1.024 59 E CA 0.613 57.010 56.400 -0.005 0.000 0.861 59 E CB -0.108 29.590 29.700 -0.004 0.000 0.788 59 E HN 0.333 nan 8.360 nan 0.000 0.521 60 L N 0.575 121.792 121.223 -0.009 0.000 2.628 60 L HA 0.175 4.515 4.340 -0.000 0.000 0.229 60 L C -0.038 176.825 176.870 -0.012 0.000 1.137 60 L CA -0.393 54.441 54.840 -0.010 0.000 0.909 60 L CB -0.305 41.747 42.059 -0.013 0.000 1.137 60 L HN 0.047 nan 8.230 nan 0.000 0.470 61 N N 1.081 119.775 118.700 -0.011 0.000 2.740 61 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 61 N C -0.613 174.889 175.510 -0.013 0.000 1.062 61 N CA 0.872 53.916 53.050 -0.011 0.000 0.704 61 N CB -1.215 37.266 38.487 -0.010 0.000 0.968 61 N HN 0.291 nan 8.380 nan 0.000 0.547 62 L N -1.023 120.191 121.223 -0.015 0.000 2.304 62 L HA 0.624 4.964 4.340 -0.000 0.000 0.268 62 L C 0.759 177.618 176.870 -0.019 0.000 1.010 62 L CA -0.600 54.228 54.840 -0.019 0.000 0.813 62 L CB 1.968 44.011 42.059 -0.025 0.000 1.315 62 L HN -0.092 nan 8.230 nan 0.000 0.445 63 T N 1.025 115.565 114.554 -0.023 0.000 2.886 63 T HA 0.436 4.786 4.350 -0.000 0.000 0.292 63 T C -0.041 174.641 174.700 -0.030 0.000 1.012 63 T CA -0.412 61.675 62.100 -0.022 0.000 0.982 63 T CB 1.441 70.298 68.868 -0.018 0.000 1.018 63 T HN 0.332 nan 8.240 nan 0.000 0.451 64 L N 3.374 124.578 121.223 -0.031 0.000 3.035 64 L HA 0.290 4.630 4.340 -0.000 0.000 0.232 64 L C 1.913 178.759 176.870 -0.040 0.000 1.341 64 L CA -0.468 54.347 54.840 -0.042 0.000 1.177 64 L CB -0.754 41.280 42.059 -0.041 0.000 1.555 64 L HN 0.951 nan 8.230 nan 0.000 0.473 65 G N 0.840 109.619 108.800 -0.034 0.000 3.610 65 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.215 65 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.215 65 G C 1.084 175.965 174.900 -0.033 0.000 0.980 65 G CA 0.530 45.612 45.100 -0.029 0.000 0.774 65 G HN 0.549 nan 8.290 nan 0.000 1.250 66 G N -0.751 108.029 108.800 -0.034 0.000 3.375 66 G HA2 0.383 4.343 3.960 -0.000 0.000 0.247 66 G HA3 0.383 4.343 3.960 -0.000 0.000 0.247 66 G C -0.138 174.732 174.900 -0.049 0.000 1.343 66 G CA -0.040 45.039 45.100 -0.035 0.000 1.368 66 G HN 0.449 nan 8.290 nan 0.000 0.549 67 V N 0.481 120.359 119.914 -0.060 0.000 2.370 67 V HA 0.292 4.412 4.120 -0.000 0.000 0.279 67 V C 0.370 176.410 176.094 -0.090 0.000 1.029 67 V CA -1.009 61.242 62.300 -0.081 0.000 0.870 67 V CB 1.392 33.159 31.823 -0.093 0.000 0.984 67 V HN 0.351 nan 8.190 nan 0.000 0.451 68 K N 5.111 125.436 120.400 -0.124 0.000 2.143 68 K HA 0.655 4.975 4.320 -0.000 0.000 0.272 68 K C -1.020 175.434 176.600 -0.243 0.000 1.001 68 K CA -0.504 55.663 56.287 -0.199 0.000 0.915 68 K CB 0.982 33.303 32.500 -0.299 0.000 1.047 68 K HN 0.631 nan 8.250 nan 0.000 0.458 69 I N 4.496 124.937 120.570 -0.216 0.000 2.436 69 I HA 0.272 4.442 4.170 -0.000 0.000 0.289 69 I C -1.060 175.050 176.117 -0.012 0.000 1.010 69 I CA -0.845 60.394 61.300 -0.103 0.000 1.098 69 I CB 1.397 39.395 38.000 -0.003 0.000 1.266 69 I HN 0.623 nan 8.210 nan 0.000 0.434 70 Y N 3.518 123.928 120.300 0.182 0.000 2.409 70 Y HA 0.357 4.907 4.550 -0.000 0.000 0.343 70 Y C -0.393 175.634 175.900 0.212 0.000 0.973 70 Y CA -1.021 57.250 58.100 0.286 0.000 1.064 70 Y CB 2.240 40.937 38.460 0.395 0.000 1.207 70 Y HN 0.429 nan 8.280 nan 0.000 0.452 71 D N 4.868 125.450 120.400 0.304 0.000 2.481 71 D HA 0.294 4.934 4.640 -0.000 0.000 0.246 71 D C -2.282 173.880 176.300 -0.230 0.000 1.109 71 D CA -2.638 51.391 54.000 0.048 0.000 0.845 71 D CB 2.312 43.170 40.800 0.098 0.000 1.160 71 D HN 0.168 nan 8.370 nan 0.000 0.534 72 P HA -0.107 nan 4.420 nan 0.000 0.220 72 P C 0.256 177.245 177.300 -0.518 0.000 1.144 72 P CA 1.215 63.684 63.100 -1.052 0.000 0.800 72 P CB 0.091 31.112 31.700 -1.132 0.000 0.772 73 H N -3.262 115.698 119.070 -0.183 0.000 2.533 73 H HA 0.168 4.724 4.556 0.000 0.000 0.271 73 H C 0.892 176.200 175.328 -0.035 0.000 1.000 73 H CA 0.784 56.779 56.048 -0.088 0.000 1.149 73 H CB 0.099 29.825 29.762 -0.060 0.000 1.375 73 H HN 0.049 nan 8.280 nan 0.000 0.582 74 T N -1.808 112.793 114.554 0.077 0.000 3.051 74 T HA -0.021 4.329 4.350 -0.000 0.000 0.254 74 T C -0.031 174.725 174.700 0.093 0.000 0.916 74 T CA -0.462 61.689 62.100 0.086 0.000 0.894 74 T CB -0.097 68.831 68.868 0.101 0.000 1.251 74 T HN 0.214 nan 8.240 nan 0.000 0.517 75 Y N 3.316 123.604 120.300 -0.019 0.000 2.881 75 Y HA -0.046 4.504 4.550 -0.000 0.000 0.335 75 Y C 1.704 177.612 175.900 0.013 0.000 1.263 75 Y CA 0.245 58.355 58.100 0.017 0.000 1.572 75 Y CB 0.612 39.119 38.460 0.078 0.000 1.237 75 Y HN 0.013 nan 8.280 nan 0.000 0.568 76 E N 3.706 123.568 120.200 -0.564 0.000 2.047 76 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 76 E C 2.115 178.522 176.600 -0.321 0.000 0.987 76 E CA 1.606 57.773 56.400 -0.389 0.000 0.799 76 E CB -0.482 28.987 29.700 -0.384 0.000 0.752 76 E HN 0.904 nan 8.360 nan 0.000 0.449 77 G N 0.330 108.750 108.800 -0.633 0.000 2.708 77 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.210 77 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.210 77 G C 1.269 176.353 174.900 0.306 0.000 1.141 77 G CA 0.359 45.467 45.100 0.014 0.000 0.788 77 G HN 0.102 nan 8.290 nan 0.000 0.531 78 M N 0.956 120.767 119.600 0.351 0.000 2.226 78 M HA -0.138 4.342 4.480 -0.000 0.000 0.257 78 M C 2.388 178.785 176.300 0.161 0.000 1.070 78 M CA 1.526 56.991 55.300 0.275 0.000 1.087 78 M CB -0.785 31.919 32.600 0.173 0.000 1.278 78 M HN 0.222 nan 8.290 nan 0.000 0.426 79 E N -0.321 119.942 120.200 0.105 0.000 2.204 79 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 79 E C 1.702 178.357 176.600 0.092 0.000 0.990 79 E CA 1.230 57.680 56.400 0.084 0.000 0.821 79 E CB -0.563 29.171 29.700 0.057 0.000 0.750 79 E HN 0.568 nan 8.360 nan 0.000 0.477 80 D N 0.400 120.856 120.400 0.094 0.000 2.144 80 D HA -0.077 4.563 4.640 -0.000 0.000 0.199 80 D C 2.013 178.381 176.300 0.112 0.000 0.984 80 D CA 0.637 54.689 54.000 0.087 0.000 0.834 80 D CB 0.015 40.861 40.800 0.076 0.000 0.955 80 D HN 0.095 nan 8.370 nan 0.000 0.465 81 L N -0.341 120.967 121.223 0.142 0.000 2.034 81 L HA -0.097 4.243 4.340 -0.000 0.000 0.203 81 L C 2.382 179.356 176.870 0.173 0.000 1.074 81 L CA 0.484 55.414 54.840 0.150 0.000 0.748 81 L CB -0.463 41.682 42.059 0.143 0.000 0.905 81 L HN -0.026 nan 8.230 nan 0.000 0.439 82 V N -0.125 119.876 119.914 0.146 0.000 2.317 82 V HA -0.356 3.764 4.120 -0.000 0.000 0.251 82 V C 2.479 178.685 176.094 0.187 0.000 1.065 82 V CA 2.020 64.410 62.300 0.150 0.000 1.049 82 V CB -0.484 31.399 31.823 0.099 0.000 0.651 82 V HN 0.469 nan 8.190 nan 0.000 0.450 83 Q N -0.390 119.495 119.800 0.142 0.000 2.230 83 Q HA 0.010 4.350 4.340 -0.000 0.000 0.202 83 Q C 2.108 178.191 176.000 0.138 0.000 0.963 83 Q CA 1.599 57.474 55.803 0.121 0.000 0.866 83 Q CB -0.471 28.317 28.738 0.084 0.000 0.931 83 Q HN 0.638 nan 8.270 nan 0.000 0.452 84 A N -0.640 122.283 122.820 0.172 0.000 1.930 84 A HA -0.112 4.207 4.320 -0.000 0.000 0.217 84 A C 1.888 179.622 177.584 0.249 0.000 1.175 84 A CA 1.092 53.250 52.037 0.201 0.000 0.627 84 A CB -0.794 18.337 19.000 0.219 0.000 0.815 84 A HN 0.490 nan 8.150 nan 0.000 0.443 85 F N 1.198 121.212 119.950 0.106 0.000 2.051 85 F HA -0.191 4.336 4.527 -0.000 0.000 0.296 85 F C 2.475 178.303 175.800 0.046 0.000 1.122 85 F CA 2.313 60.356 58.000 0.072 0.000 1.201 85 F CB -0.606 38.438 39.000 0.072 0.000 0.978 85 F HN 0.141 nan 8.300 nan 0.000 0.472 86 V N -0.919 119.048 119.914 0.088 0.000 2.380 86 V HA -0.301 3.819 4.120 -0.000 0.000 0.251 86 V C 1.960 178.000 176.094 -0.089 0.000 1.063 86 V CA 2.437 64.708 62.300 -0.048 0.000 1.055 86 V CB -1.055 30.798 31.823 0.050 0.000 0.657 86 V HN 0.544 nan 8.190 nan 0.000 0.455 87 E N 0.141 120.328 120.200 -0.022 0.000 2.107 87 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 87 E C 2.364 178.934 176.600 -0.049 0.000 0.982 87 E CA 1.216 57.607 56.400 -0.014 0.000 0.809 87 E CB -0.173 29.549 29.700 0.037 0.000 0.756 87 E HN 0.529 nan 8.360 nan 0.000 0.459 88 R N 1.167 121.622 120.500 -0.075 0.000 2.115 88 R HA -0.026 4.314 4.340 -0.000 0.000 0.230 88 R C 1.562 177.729 176.300 -0.222 0.000 1.111 88 R CA 1.070 57.093 56.100 -0.128 0.000 0.976 88 R CB 0.037 30.231 30.300 -0.177 0.000 0.870 88 R HN -0.085 nan 8.270 nan 0.000 0.445 89 R N 1.403 121.699 120.500 -0.339 0.000 2.319 89 R HA 0.070 4.410 4.340 -0.000 0.000 0.204 89 R C -0.090 176.101 176.300 -0.183 0.000 0.954 89 R CA 0.141 56.039 56.100 -0.335 0.000 1.066 89 R CB -0.273 29.707 30.300 -0.533 0.000 0.991 89 R HN 0.242 nan 8.270 nan 0.000 0.486 90 K N 0.189 120.511 120.400 -0.130 0.000 3.213 90 K HA -0.279 4.041 4.320 -0.000 0.000 0.266 90 K C 0.803 177.365 176.600 -0.063 0.000 0.911 90 K CA 0.501 56.742 56.287 -0.077 0.000 0.684 90 K CB -1.615 30.849 32.500 -0.060 0.000 1.402 90 K HN 0.580 nan 8.250 nan 0.000 0.465 91 G N -0.270 108.490 108.800 -0.067 0.000 2.241 91 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.244 91 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.244 91 G C 0.698 175.571 174.900 -0.046 0.000 0.998 91 G CA 0.420 45.493 45.100 -0.045 0.000 0.621 91 G HN 0.393 nan 8.290 nan 0.000 0.519 92 K N 0.711 121.071 120.400 -0.067 0.000 2.515 92 K HA 0.401 4.721 4.320 -0.000 0.000 0.196 92 K C 0.981 177.554 176.600 -0.046 0.000 1.038 92 K CA 0.903 57.157 56.287 -0.055 0.000 0.967 92 K CB 0.114 32.573 32.500 -0.069 0.000 0.780 92 K HN 0.762 nan 8.250 nan 0.000 0.483 93 A N 0.951 123.738 122.820 -0.056 0.000 2.374 93 A HA 0.381 4.701 4.320 -0.000 0.000 0.305 93 A C -0.226 177.371 177.584 0.023 0.000 1.053 93 A CA -0.779 51.255 52.037 -0.004 0.000 0.726 93 A CB 1.063 20.061 19.000 -0.005 0.000 1.229 93 A HN 0.009 nan 8.150 nan 0.000 0.431 94 T N 0.558 115.136 114.554 0.039 0.000 2.754 94 T HA 0.165 4.515 4.350 -0.000 0.000 0.286 94 T C 1.288 176.025 174.700 0.061 0.000 0.997 94 T CA 0.088 62.210 62.100 0.037 0.000 0.982 94 T CB 0.948 69.833 68.868 0.028 0.000 1.027 94 T HN 0.781 nan 8.240 nan 0.000 0.529 95 E N 0.273 120.504 120.200 0.051 0.000 2.072 95 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 95 E C 2.048 178.680 176.600 0.053 0.000 0.982 95 E CA 0.760 57.198 56.400 0.062 0.000 0.803 95 E CB 0.078 29.806 29.700 0.047 0.000 0.755 95 E HN 0.670 nan 8.360 nan 0.000 0.453 96 E N 0.666 120.887 120.200 0.035 0.000 2.204 96 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 96 E C 1.913 178.524 176.600 0.018 0.000 0.990 96 E CA 1.001 57.414 56.400 0.022 0.000 0.821 96 E CB -0.328 29.381 29.700 0.015 0.000 0.750 96 E HN 0.478 nan 8.360 nan 0.000 0.477 97 Q N 0.849 120.669 119.800 0.034 0.000 2.020 97 Q HA 0.000 4.340 4.340 -0.000 0.000 0.198 97 Q C 2.428 178.450 176.000 0.038 0.000 0.974 97 Q CA 1.348 57.171 55.803 0.033 0.000 0.829 97 Q CB -0.279 28.492 28.738 0.056 0.000 0.894 97 Q HN 0.361 nan 8.270 nan 0.000 0.433 98 A N 1.588 124.487 122.820 0.132 0.000 1.917 98 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 98 A C 2.096 179.641 177.584 -0.065 0.000 1.182 98 A CA 1.675 53.807 52.037 0.158 0.000 0.633 98 A CB -0.606 18.637 19.000 0.405 0.000 0.819 98 A HN 0.220 nan 8.150 nan 0.000 0.448 99 R N -0.361 120.133 120.500 -0.009 0.000 2.082 99 R HA -0.198 4.142 4.340 -0.000 0.000 0.234 99 R C 2.422 178.668 176.300 -0.089 0.000 1.136 99 R CA 2.077 58.155 56.100 -0.037 0.000 0.935 99 R CB -0.302 29.995 30.300 -0.004 0.000 0.842 99 R HN 0.605 nan 8.270 nan 0.000 0.430 100 K N -0.129 120.224 120.400 -0.078 0.000 2.063 100 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 100 K C 1.927 178.417 176.600 -0.184 0.000 1.048 100 K CA 1.597 57.825 56.287 -0.099 0.000 0.928 100 K CB -0.193 32.266 32.500 -0.070 0.000 0.713 100 K HN 0.244 nan 8.250 nan 0.000 0.442 101 A N 1.688 124.345 122.820 -0.271 0.000 1.865 101 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 101 A C 2.070 179.372 177.584 -0.470 0.000 1.191 101 A CA 1.588 53.318 52.037 -0.511 0.000 0.623 101 A CB -0.795 17.764 19.000 -0.735 0.000 0.826 101 A HN 0.379 nan 8.150 nan 0.000 0.444 102 L N -0.187 120.797 121.223 -0.398 0.000 2.633 102 L HA -0.055 4.285 4.340 -0.000 0.000 0.235 102 L C 1.753 178.532 176.870 -0.150 0.000 1.163 102 L CA 0.194 54.909 54.840 -0.208 0.000 0.859 102 L CB -0.457 41.517 42.059 -0.141 0.000 0.973 102 L HN 0.395 nan 8.230 nan 0.000 0.451 103 L N -0.825 120.279 121.223 -0.199 0.000 2.554 103 L HA 0.003 4.343 4.340 -0.000 0.000 0.226 103 L C 1.029 177.779 176.870 -0.200 0.000 1.137 103 L CA 0.298 54.980 54.840 -0.264 0.000 0.863 103 L CB -0.176 41.757 42.059 -0.211 0.000 0.985 103 L HN 0.268 nan 8.230 nan 0.000 0.451 104 D N 1.067 121.407 120.400 -0.100 0.000 2.312 104 D HA -0.026 4.614 4.640 -0.000 0.000 0.252 104 D C 0.982 177.319 176.300 0.061 0.000 1.150 104 D CA -0.108 53.889 54.000 -0.006 0.000 0.870 104 D CB 1.393 42.216 40.800 0.038 0.000 1.153 104 D HN 0.339 nan 8.370 nan 0.000 0.457 105 E N 3.737 123.970 120.200 0.054 0.000 2.114 105 E HA -0.299 4.051 4.350 -0.000 0.000 0.199 105 E C 1.031 177.679 176.600 0.080 0.000 1.008 105 E CA 1.004 57.465 56.400 0.101 0.000 0.810 105 E CB -0.149 29.614 29.700 0.106 0.000 0.739 105 E HN 0.440 nan 8.360 nan 0.000 0.456 106 N N -0.036 118.651 118.700 -0.021 0.000 2.188 106 N HA -0.105 4.635 4.740 -0.000 0.000 0.184 106 N C 1.644 177.094 175.510 -0.101 0.000 1.018 106 N CA 1.097 54.078 53.050 -0.115 0.000 0.858 106 N CB -0.240 38.096 38.487 -0.252 0.000 0.989 106 N HN 0.277 nan 8.380 nan 0.000 0.426 107 Y N 0.154 120.408 120.300 -0.077 0.000 2.220 107 Y HA -0.063 4.487 4.550 0.000 0.000 0.291 107 Y C 2.230 178.092 175.900 -0.063 0.000 1.129 107 Y CA 0.824 58.866 58.100 -0.097 0.000 1.161 107 Y CB -0.580 37.773 38.460 -0.178 0.000 0.997 107 Y HN -0.013 nan 8.280 nan 0.000 0.522 108 F N 0.097 120.025 119.950 -0.036 0.000 2.046 108 F HA -0.196 4.331 4.527 0.000 0.000 0.297 108 F C 2.443 178.177 175.800 -0.110 0.000 1.123 108 F CA 1.620 59.554 58.000 -0.111 0.000 1.199 108 F CB -0.625 38.299 39.000 -0.127 0.000 0.972 108 F HN 0.024 nan 8.300 nan 0.000 0.474 109 G N -1.202 107.534 108.800 -0.106 0.000 2.462 109 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 109 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 109 G C 1.441 176.226 174.900 -0.192 0.000 1.121 109 G CA 1.435 46.422 45.100 -0.189 0.000 0.758 109 G HN 0.426 nan 8.290 nan 0.000 0.559 110 T N 0.766 115.224 114.554 -0.160 0.000 2.976 110 T HA 0.064 4.414 4.350 -0.000 0.000 0.257 110 T C 2.448 177.107 174.700 -0.068 0.000 1.051 110 T CA 0.509 62.528 62.100 -0.134 0.000 1.141 110 T CB -0.059 68.697 68.868 -0.187 0.000 0.881 110 T HN 0.010 nan 8.240 nan 0.000 0.461 111 M N 1.253 120.808 119.600 -0.075 0.000 2.159 111 M HA 0.095 4.575 4.480 -0.000 0.000 0.263 111 M C 2.139 178.403 176.300 -0.060 0.000 1.063 111 M CA 1.155 56.467 55.300 0.021 0.000 1.110 111 M CB -1.313 31.283 32.600 -0.007 0.000 1.374 111 M HN 0.256 nan 8.290 nan 0.000 0.411 112 L N -1.144 119.915 121.223 -0.272 0.000 2.017 112 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 112 L C 2.403 179.198 176.870 -0.126 0.000 1.073 112 L CA 0.938 55.601 54.840 -0.294 0.000 0.745 112 L CB -0.833 40.963 42.059 -0.438 0.000 0.894 112 L HN 0.058 nan 8.230 nan 0.000 0.432 113 V N -1.093 118.769 119.914 -0.087 0.000 2.407 113 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 113 V C 2.217 178.325 176.094 0.022 0.000 1.055 113 V CA 1.656 63.933 62.300 -0.039 0.000 1.049 113 V CB -0.693 31.104 31.823 -0.044 0.000 0.662 113 V HN 0.402 nan 8.190 nan 0.000 0.455 114 Y N 1.648 121.900 120.300 -0.080 0.000 2.181 114 Y HA -0.113 4.437 4.550 -0.000 0.000 0.288 114 Y C 1.913 177.790 175.900 -0.037 0.000 1.146 114 Y CA 1.270 59.341 58.100 -0.048 0.000 1.164 114 Y CB 0.049 38.493 38.460 -0.027 0.000 0.982 114 Y HN 0.098 nan 8.280 nan 0.000 0.515 115 K N 0.361 120.660 120.400 -0.168 0.000 2.708 115 K HA 0.269 4.589 4.320 -0.000 0.000 0.219 115 K C 1.391 177.908 176.600 -0.139 0.000 1.068 115 K CA 0.490 56.640 56.287 -0.228 0.000 1.212 115 K CB -0.568 31.858 32.500 -0.123 0.000 0.978 115 K HN 0.519 nan 8.250 nan 0.000 0.475 116 G N 1.025 109.754 108.800 -0.117 0.000 2.270 116 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.268 116 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.268 116 G C 0.879 175.757 174.900 -0.037 0.000 0.982 116 G CA 0.565 45.623 45.100 -0.070 0.000 0.628 116 G HN 0.404 nan 8.290 nan 0.000 0.544 117 L N 0.802 122.004 121.223 -0.035 0.000 2.633 117 L HA 0.512 4.852 4.340 -0.000 0.000 0.235 117 L C 1.461 178.351 176.870 0.034 0.000 1.163 117 L CA 1.534 56.380 54.840 0.011 0.000 0.859 117 L CB -0.235 41.822 42.059 -0.003 0.000 0.973 117 L HN 0.851 nan 8.230 nan 0.000 0.451 118 A N -2.003 120.814 122.820 -0.006 0.000 2.608 118 A HA 0.483 4.803 4.320 -0.000 0.000 0.292 118 A C -0.529 177.036 177.584 -0.030 0.000 1.066 118 A CA -0.628 51.404 52.037 -0.009 0.000 0.676 118 A CB 0.773 19.760 19.000 -0.022 0.000 1.277 118 A HN -0.019 nan 8.150 nan 0.000 0.413 119 D N -0.031 120.346 120.400 -0.037 0.000 2.423 119 D HA 0.358 4.998 4.640 -0.000 0.000 0.208 119 D C 0.707 176.971 176.300 -0.060 0.000 1.068 119 D CA 1.466 55.441 54.000 -0.043 0.000 0.860 119 D CB 1.143 41.920 40.800 -0.038 0.000 0.992 119 D HN 0.992 nan 8.370 nan 0.000 0.504 120 G N 0.459 109.208 108.800 -0.086 0.000 2.702 120 G HA2 0.479 4.439 3.960 -0.000 0.000 0.296 120 G HA3 0.479 4.439 3.960 -0.000 0.000 0.296 120 G C -1.959 172.837 174.900 -0.173 0.000 1.463 120 G CA -0.674 44.357 45.100 -0.115 0.000 0.890 120 G HN 0.070 nan 8.290 nan 0.000 0.534 121 L N 0.851 121.965 121.223 -0.182 0.000 2.330 121 L HA 0.903 5.243 4.340 -0.000 0.000 0.271 121 L C -0.852 175.848 176.870 -0.283 0.000 1.013 121 L CA -1.011 53.689 54.840 -0.233 0.000 0.816 121 L CB 2.167 44.123 42.059 -0.172 0.000 1.287 121 L HN 0.362 nan 8.230 nan 0.000 0.435 122 V N 3.551 123.239 119.914 -0.378 0.000 2.559 122 V HA 0.459 4.579 4.120 -0.000 0.000 0.289 122 V C -0.489 175.486 176.094 -0.199 0.000 1.036 122 V CA -0.180 61.916 62.300 -0.340 0.000 0.887 122 V CB 1.382 32.879 31.823 -0.543 0.000 1.022 122 V HN 0.867 nan 8.190 nan 0.000 0.442 123 S N 3.032 118.680 115.700 -0.087 0.000 2.900 123 S HA 0.924 5.394 4.470 -0.000 0.000 0.320 123 S C 0.876 175.507 174.600 0.050 0.000 1.130 123 S CA 0.729 58.936 58.200 0.012 0.000 0.863 123 S CB 1.822 65.009 63.200 -0.021 0.000 1.295 123 S HN 1.899 nan 8.310 nan 0.000 0.596 124 G N 0.372 109.248 108.800 0.127 0.000 2.339 124 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.209 124 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.209 124 G C 1.115 176.076 174.900 0.101 0.000 1.015 124 G CA 0.463 45.630 45.100 0.112 0.000 0.635 124 G HN 1.471 nan 8.290 nan 0.000 0.499 125 A N 0.224 123.100 122.820 0.093 0.000 2.259 125 A HA 0.574 4.894 4.320 -0.000 0.000 0.212 125 A C 1.746 179.342 177.584 0.020 0.000 1.178 125 A CA 2.354 54.427 52.037 0.061 0.000 0.734 125 A CB -0.394 18.648 19.000 0.070 0.000 0.774 125 A HN 2.152 nan 8.150 nan 0.000 0.481 126 A N -1.046 121.767 122.820 -0.012 0.000 2.683 126 A HA 0.469 4.789 4.320 -0.000 0.000 0.207 126 A C -0.269 177.034 177.584 -0.469 0.000 0.945 126 A CA -0.404 51.525 52.037 -0.181 0.000 1.233 126 A CB 0.208 19.087 19.000 -0.201 0.000 1.227 126 A HN 0.409 nan 8.150 nan 0.000 0.470 127 H N 0.096 119.184 119.070 0.031 0.000 3.046 127 H HA 0.400 4.956 4.556 -0.000 0.000 0.363 127 H C -0.126 175.218 175.328 0.028 0.000 1.203 127 H CA 0.052 56.118 56.048 0.030 0.000 1.169 127 H CB 2.049 31.829 29.762 0.029 0.000 1.851 127 H HN 0.416 nan 8.280 nan 0.000 0.546 128 S N 0.414 116.204 115.700 0.151 0.000 2.584 128 S HA 0.004 4.474 4.470 -0.000 0.000 0.270 128 S C 1.080 175.733 174.600 0.090 0.000 1.346 128 S CA -0.059 58.199 58.200 0.096 0.000 1.018 128 S CB 0.864 64.112 63.200 0.079 0.000 0.899 128 S HN 0.624 nan 8.310 nan 0.000 0.542 129 T N 1.883 116.477 114.554 0.066 0.000 2.849 129 T HA -0.071 4.279 4.350 -0.000 0.000 0.270 129 T C 2.049 176.769 174.700 0.033 0.000 1.066 129 T CA 1.403 63.532 62.100 0.048 0.000 1.130 129 T CB -0.732 68.164 68.868 0.048 0.000 0.864 129 T HN 0.798 nan 8.240 nan 0.000 0.481 130 A N 2.036 124.880 122.820 0.041 0.000 1.855 130 A HA -0.113 4.207 4.320 -0.000 0.000 0.215 130 A C 2.021 179.617 177.584 0.020 0.000 1.191 130 A CA 1.539 53.595 52.037 0.031 0.000 0.613 130 A CB -0.680 18.345 19.000 0.041 0.000 0.829 130 A HN 0.314 nan 8.150 nan 0.000 0.442 131 D N -0.733 119.690 120.400 0.038 0.000 2.357 131 D HA -0.074 4.566 4.640 -0.000 0.000 0.216 131 D C 1.654 177.909 176.300 -0.075 0.000 0.973 131 D CA 1.602 55.611 54.000 0.015 0.000 0.912 131 D CB -0.203 40.636 40.800 0.065 0.000 0.900 131 D HN 0.457 nan 8.370 nan 0.000 0.501 132 T N -0.905 113.613 114.554 -0.061 0.000 2.980 132 T HA -0.019 4.331 4.350 -0.000 0.000 0.239 132 T C 1.906 176.540 174.700 -0.110 0.000 1.011 132 T CA 0.263 62.301 62.100 -0.102 0.000 1.171 132 T CB -0.231 68.602 68.868 -0.058 0.000 0.873 132 T HN -0.022 nan 8.240 nan 0.000 0.431 133 V N 2.387 122.262 119.914 -0.065 0.000 2.913 133 V HA -0.083 4.037 4.120 -0.000 0.000 0.260 133 V C 2.419 178.471 176.094 -0.070 0.000 1.098 133 V CA 1.903 64.167 62.300 -0.060 0.000 1.121 133 V CB -0.492 31.315 31.823 -0.026 0.000 0.714 133 V HN 0.312 nan 8.190 nan 0.000 0.487 134 R N 1.921 122.380 120.500 -0.069 0.000 2.092 134 R HA -0.049 4.291 4.340 -0.000 0.000 0.226 134 R C 0.018 176.246 176.300 -0.120 0.000 1.140 134 R CA 2.483 58.553 56.100 -0.050 0.000 0.910 134 R CB -1.833 28.472 30.300 0.007 0.000 0.822 134 R HN 0.452 nan 8.270 nan 0.000 0.433 135 P HA -0.184 nan 4.420 nan 0.000 0.216 135 P C 0.835 177.974 177.300 -0.268 0.000 1.150 135 P CA 2.164 64.967 63.100 -0.496 0.000 0.843 135 P CB -0.255 30.737 31.700 -1.181 0.000 0.787 136 A N -0.367 122.322 122.820 -0.218 0.000 2.032 136 A HA -0.139 4.181 4.320 -0.000 0.000 0.221 136 A C 2.348 179.865 177.584 -0.113 0.000 1.165 136 A CA 1.419 53.367 52.037 -0.149 0.000 0.645 136 A CB -1.380 17.551 19.000 -0.116 0.000 0.807 136 A HN 0.216 nan 8.150 nan 0.000 0.453 137 L N -1.794 119.371 121.223 -0.097 0.000 2.408 137 L HA -0.036 4.304 4.340 -0.000 0.000 0.215 137 L C 2.656 179.484 176.870 -0.071 0.000 1.081 137 L CA 0.419 55.218 54.840 -0.068 0.000 0.840 137 L CB -0.316 41.718 42.059 -0.041 0.000 1.002 137 L HN 0.442 nan 8.230 nan 0.000 0.468 138 Q N 0.214 119.977 119.800 -0.062 0.000 2.062 138 Q HA -0.065 4.275 4.340 -0.000 0.000 0.196 138 Q C 2.040 177.967 176.000 -0.122 0.000 0.967 138 Q CA 1.289 57.063 55.803 -0.048 0.000 0.832 138 Q CB 0.220 28.995 28.738 0.062 0.000 0.899 138 Q HN 0.475 nan 8.270 nan 0.000 0.442 139 I N 0.733 121.218 120.570 -0.140 0.000 2.558 139 I HA -0.063 4.107 4.170 -0.000 0.000 0.229 139 I C 1.148 176.988 176.117 -0.462 0.000 1.060 139 I CA 0.166 61.284 61.300 -0.303 0.000 1.396 139 I CB -0.052 37.837 38.000 -0.185 0.000 1.207 139 I HN 0.021 nan 8.210 nan 0.000 0.423 140 I N 1.347 121.740 120.570 -0.296 0.000 2.754 140 I HA 0.029 4.199 4.170 -0.000 0.000 0.285 140 I C 0.179 176.225 176.117 -0.117 0.000 1.166 140 I CA 0.520 61.729 61.300 -0.152 0.000 1.417 140 I CB 0.323 38.288 38.000 -0.059 0.000 1.382 140 I HN 0.243 nan 8.210 nan 0.000 0.588 141 K N 2.144 122.508 120.400 -0.059 0.000 2.149 141 K HA 0.482 4.802 4.320 -0.000 0.000 0.241 141 K C -0.535 176.053 176.600 -0.021 0.000 1.083 141 K CA -0.790 55.468 56.287 -0.049 0.000 0.885 141 K CB 1.435 33.905 32.500 -0.050 0.000 1.374 141 K HN 0.682 nan 8.250 nan 0.000 0.511 142 T N -0.355 114.189 114.554 -0.016 0.000 2.910 142 T HA 0.264 4.614 4.350 -0.000 0.000 0.293 142 T C 0.371 175.072 174.700 0.001 0.000 1.015 142 T CA -0.677 61.420 62.100 -0.006 0.000 1.094 142 T CB 0.996 69.861 68.868 -0.005 0.000 0.968 142 T HN 0.288 nan 8.240 nan 0.000 0.521 143 K N 0.749 121.152 120.400 0.005 0.000 2.213 143 K HA -0.011 4.309 4.320 -0.000 0.000 0.243 143 K C 1.592 178.196 176.600 0.007 0.000 1.085 143 K CA -0.216 56.076 56.287 0.008 0.000 0.818 143 K CB 0.083 32.587 32.500 0.007 0.000 1.106 143 K HN 0.854 nan 8.250 nan 0.000 0.520 144 E N 0.374 120.579 120.200 0.007 0.000 2.024 144 E HA -0.218 4.132 4.350 -0.000 0.000 0.236 144 E C 1.193 177.796 176.600 0.004 0.000 0.995 144 E CA 2.325 58.728 56.400 0.006 0.000 0.904 144 E CB -0.767 28.936 29.700 0.005 0.000 0.823 144 E HN 0.718 nan 8.360 nan 0.000 0.552 145 G N -0.293 108.510 108.800 0.004 0.000 3.440 145 G HA2 0.325 4.285 3.960 -0.000 0.000 0.263 145 G HA3 0.325 4.285 3.960 -0.000 0.000 0.263 145 G C -0.643 174.260 174.900 0.005 0.000 1.236 145 G CA 0.114 45.216 45.100 0.004 0.000 0.927 145 G HN 0.145 nan 8.290 nan 0.000 0.530 146 V N -0.165 119.752 119.914 0.005 0.000 2.547 146 V HA 0.362 4.482 4.120 -0.000 0.000 0.299 146 V C 0.693 176.790 176.094 0.005 0.000 1.040 146 V CA -0.615 61.689 62.300 0.007 0.000 0.913 146 V CB 1.985 33.813 31.823 0.009 0.000 0.992 146 V HN 0.241 nan 8.190 nan 0.000 0.449 147 K N 1.579 121.982 120.400 0.006 0.000 2.370 147 K HA 0.331 4.651 4.320 -0.000 0.000 0.194 147 K C 0.114 176.717 176.600 0.004 0.000 1.070 147 K CA 0.317 56.606 56.287 0.004 0.000 0.998 147 K CB 0.593 33.096 32.500 0.004 0.000 0.911 147 K HN 0.593 nan 8.250 nan 0.000 0.533 148 K N 0.028 120.433 120.400 0.009 0.000 2.522 148 K HA 0.301 4.621 4.320 -0.000 0.000 0.275 148 K C -0.989 175.620 176.600 0.014 0.000 1.006 148 K CA -0.733 55.561 56.287 0.010 0.000 0.890 148 K CB 2.166 34.675 32.500 0.015 0.000 1.475 148 K HN -0.181 nan 8.250 nan 0.000 0.441 149 T N 0.197 114.759 114.554 0.014 0.000 2.936 149 T HA 0.596 4.946 4.350 -0.000 0.000 0.282 149 T C -0.327 174.392 174.700 0.031 0.000 1.003 149 T CA -0.877 61.234 62.100 0.018 0.000 1.005 149 T CB 1.287 70.160 68.868 0.008 0.000 1.097 149 T HN 0.673 nan 8.240 nan 0.000 0.532 150 S N -0.946 114.778 115.700 0.041 0.000 2.596 150 S HA 0.765 5.235 4.470 -0.000 0.000 0.270 150 S C -0.615 174.026 174.600 0.069 0.000 1.155 150 S CA -1.221 57.016 58.200 0.061 0.000 0.827 150 S CB 1.631 64.874 63.200 0.072 0.000 1.130 150 S HN 1.100 nan 8.310 nan 0.000 0.467 151 G N 0.704 109.563 108.800 0.098 0.000 2.502 151 G HA2 0.598 4.558 3.960 -0.000 0.000 0.311 151 G HA3 0.598 4.558 3.960 -0.000 0.000 0.311 151 G C -0.197 174.813 174.900 0.182 0.000 1.270 151 G CA -0.598 44.564 45.100 0.103 0.000 0.948 151 G HN 1.347 nan 8.290 nan 0.000 0.487 152 V N 0.766 120.758 119.914 0.130 0.000 3.134 152 V HA 0.882 5.002 4.120 -0.000 0.000 0.313 152 V C -1.020 175.165 176.094 0.153 0.000 1.069 152 V CA -1.194 61.231 62.300 0.210 0.000 1.048 152 V CB 1.571 33.491 31.823 0.161 0.000 1.119 152 V HN 0.400 nan 8.190 nan 0.000 0.461 153 F N 2.021 121.942 119.950 -0.049 0.000 2.579 153 F HA 0.630 5.157 4.527 -0.000 0.000 0.325 153 F C -0.310 175.377 175.800 -0.190 0.000 1.162 153 F CA -0.836 57.057 58.000 -0.177 0.000 0.946 153 F CB 1.581 40.371 39.000 -0.349 0.000 1.211 153 F HN 0.327 nan 8.300 nan 0.000 0.447 154 I N 5.147 125.625 120.570 -0.153 0.000 2.496 154 I HA 0.206 4.376 4.170 -0.000 0.000 0.285 154 I C -0.050 175.955 176.117 -0.186 0.000 1.080 154 I CA -0.033 61.093 61.300 -0.289 0.000 1.404 154 I CB 0.257 37.836 38.000 -0.702 0.000 1.403 154 I HN 0.314 nan 8.210 nan 0.000 0.539 155 M N 5.849 125.347 119.600 -0.171 0.000 2.364 155 M HA 0.765 5.245 4.480 -0.000 0.000 0.334 155 M C -0.456 175.867 176.300 0.039 0.000 1.107 155 M CA -0.676 54.559 55.300 -0.107 0.000 0.988 155 M CB 1.582 33.942 32.600 -0.399 0.000 1.673 155 M HN 0.629 nan 8.290 nan 0.000 0.441 156 A N 3.034 125.961 122.820 0.178 0.000 2.517 156 A HA 0.796 5.116 4.320 -0.000 0.000 0.297 156 A C -1.037 176.469 177.584 -0.130 0.000 1.050 156 A CA -0.770 51.293 52.037 0.044 0.000 0.694 156 A CB 2.093 21.029 19.000 -0.105 0.000 1.277 156 A HN 0.817 nan 8.150 nan 0.000 0.400 157 R N 2.124 122.396 120.500 -0.381 0.000 2.539 157 R HA 0.500 4.840 4.340 -0.000 0.000 0.295 157 R C 0.781 176.896 176.300 -0.309 0.000 1.138 157 R CA 0.686 56.420 56.100 -0.609 0.000 0.936 157 R CB 0.976 30.428 30.300 -1.413 0.000 1.182 157 R HN 2.298 nan 8.270 nan 0.000 0.459 158 G N 3.717 112.398 108.800 -0.197 0.000 2.634 158 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.318 158 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.318 158 G C 0.585 175.425 174.900 -0.099 0.000 1.207 158 G CA 0.526 45.554 45.100 -0.120 0.000 0.987 158 G HN 0.607 nan 8.290 nan 0.000 0.547 159 E N 2.076 122.233 120.200 -0.072 0.000 2.216 159 E HA 0.081 4.431 4.350 -0.000 0.000 0.192 159 E C 1.335 177.889 176.600 -0.078 0.000 0.988 159 E CA 0.649 57.016 56.400 -0.054 0.000 0.834 159 E CB -0.160 29.528 29.700 -0.021 0.000 0.772 159 E HN 0.712 nan 8.360 nan 0.000 0.479 160 E N 1.435 121.579 120.200 -0.094 0.000 2.351 160 E HA 0.060 4.410 4.350 -0.000 0.000 0.266 160 E C -0.304 176.110 176.600 -0.310 0.000 1.031 160 E CA 0.361 56.654 56.400 -0.179 0.000 0.911 160 E CB 0.422 30.134 29.700 0.020 0.000 0.986 160 E HN 0.037 nan 8.360 nan 0.000 0.446 161 Q N 2.776 122.276 119.800 -0.500 0.000 2.274 161 Q HA 0.378 4.718 4.340 -0.000 0.000 0.268 161 Q C -1.360 174.419 176.000 -0.368 0.000 1.015 161 Q CA -0.461 55.130 55.803 -0.354 0.000 0.775 161 Q CB 1.475 30.111 28.738 -0.170 0.000 1.256 161 Q HN 0.506 nan 8.270 nan 0.000 0.442 162 Y N -0.312 120.080 120.300 0.154 0.000 2.634 162 Y HA 0.738 5.288 4.550 -0.000 0.000 0.340 162 Y C -0.266 175.734 175.900 0.167 0.000 1.058 162 Y CA -1.401 56.858 58.100 0.267 0.000 1.081 162 Y CB 1.611 40.361 38.460 0.484 0.000 1.295 162 Y HN 0.229 nan 8.280 nan 0.000 0.487 163 V N 1.649 121.889 119.914 0.543 0.000 2.628 163 V HA 0.403 4.523 4.120 -0.000 0.000 0.306 163 V C -1.020 175.570 176.094 0.826 0.000 1.045 163 V CA -1.021 61.533 62.300 0.423 0.000 0.905 163 V CB 1.764 33.764 31.823 0.295 0.000 0.997 163 V HN 0.592 nan 8.190 nan 0.000 0.436 164 F N 2.443 122.563 119.950 0.282 0.000 2.427 164 F HA 0.650 5.177 4.527 -0.000 0.000 0.348 164 F C 0.611 176.556 175.800 0.241 0.000 1.125 164 F CA -0.997 57.188 58.000 0.309 0.000 0.989 164 F CB 1.703 40.767 39.000 0.106 0.000 1.165 164 F HN 0.589 nan 8.300 nan 0.000 0.442 165 A N 3.239 126.320 122.820 0.435 0.000 2.396 165 A HA 0.186 4.506 4.320 -0.000 0.000 0.279 165 A C 0.091 177.805 177.584 0.216 0.000 1.165 165 A CA -0.247 51.967 52.037 0.294 0.000 0.824 165 A CB -0.112 19.041 19.000 0.254 0.000 1.100 165 A HN 0.827 nan 8.150 nan 0.000 0.516 166 D N 1.243 121.746 120.400 0.172 0.000 3.218 166 D HA -0.166 4.474 4.640 -0.000 0.000 0.213 166 D C 0.293 176.633 176.300 0.066 0.000 1.192 166 D CA 1.059 55.135 54.000 0.127 0.000 0.940 166 D CB -1.040 39.823 40.800 0.105 0.000 0.841 166 D HN 0.569 nan 8.370 nan 0.000 0.391 167 C N 1.601 120.933 119.300 0.054 0.000 2.760 167 C HA 0.739 5.199 4.460 -0.000 0.000 0.293 167 C C 1.602 176.632 174.990 0.067 0.000 1.383 167 C CA 0.138 59.114 59.018 -0.070 0.000 1.771 167 C CB -0.664 26.881 27.740 -0.324 0.000 2.353 167 C HN 0.647 nan 8.230 nan 0.000 0.578 168 A N -0.376 122.531 122.820 0.145 0.000 1.757 168 A HA 0.415 4.735 4.320 -0.000 0.000 0.205 168 A C 1.160 178.807 177.584 0.105 0.000 1.791 168 A CA 0.395 52.532 52.037 0.168 0.000 1.282 168 A CB -0.144 19.012 19.000 0.262 0.000 1.297 168 A HN 0.209 nan 8.150 nan 0.000 0.422 169 I N 0.377 121.000 120.570 0.088 0.000 3.313 169 I HA 0.148 4.318 4.170 -0.000 0.000 0.233 169 I C 0.798 176.946 176.117 0.051 0.000 1.050 169 I CA 0.263 61.600 61.300 0.062 0.000 1.499 169 I CB -0.450 37.580 38.000 0.051 0.000 1.373 169 I HN 0.247 nan 8.210 nan 0.000 0.458 170 N N 2.032 120.762 118.700 0.050 0.000 2.434 170 N HA -0.032 4.708 4.740 -0.000 0.000 0.268 170 N C 0.791 176.326 175.510 0.043 0.000 1.256 170 N CA 0.297 53.373 53.050 0.043 0.000 0.914 170 N CB 0.707 39.221 38.487 0.044 0.000 1.088 170 N HN 0.082 nan 8.380 nan 0.000 0.478 171 I N 3.295 123.887 120.570 0.037 0.000 2.094 171 I HA -0.107 4.063 4.170 -0.000 0.000 0.234 171 I C 1.234 177.373 176.117 0.037 0.000 1.063 171 I CA 1.258 62.579 61.300 0.034 0.000 1.328 171 I CB -0.532 37.486 38.000 0.029 0.000 1.058 171 I HN 0.632 nan 8.210 nan 0.000 0.400 172 A N 2.158 124.998 122.820 0.034 0.000 2.786 172 A HA 0.514 4.834 4.320 -0.000 0.000 0.346 172 A C -2.349 175.256 177.584 0.034 0.000 1.265 172 A CA -1.254 50.804 52.037 0.036 0.000 0.858 172 A CB -0.733 18.286 19.000 0.031 0.000 1.118 172 A HN 0.103 nan 8.150 nan 0.000 0.482 173 P HA 0.271 nan 4.420 nan 0.000 0.271 173 P C -0.940 176.377 177.300 0.029 0.000 1.218 173 P CA 0.146 63.267 63.100 0.035 0.000 0.780 173 P CB 1.228 32.954 31.700 0.043 0.000 0.901 174 D N -0.219 120.194 120.400 0.022 0.000 2.494 174 D HA 0.162 4.802 4.640 -0.000 0.000 0.259 174 D C 1.089 177.395 176.300 0.010 0.000 1.109 174 D CA -0.812 53.197 54.000 0.016 0.000 1.040 174 D CB 0.061 40.868 40.800 0.013 0.000 1.175 174 D HN 0.111 nan 8.370 nan 0.000 0.584 175 S N -0.559 115.143 115.700 0.003 0.000 2.381 175 S HA -0.254 4.216 4.470 -0.000 0.000 0.230 175 S C 1.722 176.321 174.600 -0.003 0.000 1.052 175 S CA 1.554 59.752 58.200 -0.004 0.000 1.068 175 S CB -0.376 62.820 63.200 -0.008 0.000 0.918 175 S HN 0.511 nan 8.310 nan 0.000 0.448 176 Q N 0.969 120.769 119.800 0.001 0.000 2.061 176 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 176 Q C 1.867 177.870 176.000 0.006 0.000 0.984 176 Q CA 1.388 57.192 55.803 0.002 0.000 0.846 176 Q CB -0.747 27.993 28.738 0.003 0.000 0.902 176 Q HN 0.560 nan 8.270 nan 0.000 0.421 177 D N 0.247 120.654 120.400 0.011 0.000 2.084 177 D HA -0.122 4.518 4.640 -0.000 0.000 0.194 177 D C 2.053 178.365 176.300 0.021 0.000 0.990 177 D CA 0.527 54.537 54.000 0.018 0.000 0.826 177 D CB -0.115 40.698 40.800 0.023 0.000 0.971 177 D HN 0.099 nan 8.370 nan 0.000 0.453 178 L N 1.182 122.416 121.223 0.018 0.000 2.012 178 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 178 L C 2.566 179.441 176.870 0.008 0.000 1.073 178 L CA 1.361 56.212 54.840 0.019 0.000 0.748 178 L CB -1.579 40.484 42.059 0.008 0.000 0.891 178 L HN -0.041 nan 8.230 nan 0.000 0.431 179 A N -0.524 122.295 122.820 -0.002 0.000 1.908 179 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 179 A C 2.349 179.933 177.584 -0.000 0.000 1.181 179 A CA 1.988 54.019 52.037 -0.010 0.000 0.627 179 A CB -0.558 18.434 19.000 -0.013 0.000 0.818 179 A HN 0.523 nan 8.150 nan 0.000 0.445 180 E N -0.212 119.993 120.200 0.008 0.000 2.017 180 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 180 E C 1.908 178.523 176.600 0.025 0.000 0.997 180 E CA 1.376 57.785 56.400 0.014 0.000 0.804 180 E CB -0.278 29.431 29.700 0.016 0.000 0.757 180 E HN 0.633 nan 8.360 nan 0.000 0.448 181 I N 1.192 121.783 120.570 0.035 0.000 2.185 181 I HA -0.353 3.817 4.170 -0.000 0.000 0.246 181 I C 2.602 178.752 176.117 0.055 0.000 1.088 181 I CA 1.183 62.515 61.300 0.054 0.000 1.347 181 I CB -0.514 37.527 38.000 0.068 0.000 1.041 181 I HN 0.249 nan 8.210 nan 0.000 0.415 182 A N 1.386 124.227 122.820 0.035 0.000 1.841 182 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 182 A C 2.282 179.879 177.584 0.022 0.000 1.199 182 A CA 1.922 53.972 52.037 0.021 0.000 0.621 182 A CB -1.020 17.972 19.000 -0.013 0.000 0.835 182 A HN 0.383 nan 8.150 nan 0.000 0.445 183 I N -0.865 119.713 120.570 0.013 0.000 2.194 183 I HA -0.264 3.906 4.170 -0.000 0.000 0.246 183 I C 2.550 178.683 176.117 0.028 0.000 1.093 183 I CA 1.898 63.206 61.300 0.014 0.000 1.355 183 I CB -0.355 37.649 38.000 0.007 0.000 1.046 183 I HN 0.325 nan 8.210 nan 0.000 0.413 184 E N 0.579 120.800 120.200 0.035 0.000 2.152 184 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 184 E C 2.263 178.902 176.600 0.064 0.000 0.983 184 E CA 0.998 57.425 56.400 0.044 0.000 0.818 184 E CB 0.006 29.731 29.700 0.042 0.000 0.758 184 E HN 0.265 nan 8.360 nan 0.000 0.467 185 S N -0.299 115.446 115.700 0.076 0.000 2.406 185 S HA -0.052 4.418 4.470 -0.000 0.000 0.228 185 S C 1.938 176.600 174.600 0.103 0.000 1.020 185 S CA 0.765 59.028 58.200 0.105 0.000 0.965 185 S CB -0.161 63.114 63.200 0.126 0.000 0.798 185 S HN 0.445 nan 8.310 nan 0.000 0.488 186 A N 2.304 125.169 122.820 0.074 0.000 1.969 186 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 186 A C 1.980 179.607 177.584 0.071 0.000 1.169 186 A CA 1.411 53.486 52.037 0.064 0.000 0.635 186 A CB -0.662 18.358 19.000 0.033 0.000 0.810 186 A HN 0.564 nan 8.150 nan 0.000 0.445 187 N N -0.563 118.175 118.700 0.064 0.000 2.171 187 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 187 N C 1.548 177.108 175.510 0.083 0.000 1.021 187 N CA 1.857 54.943 53.050 0.059 0.000 0.854 187 N CB -0.145 38.368 38.487 0.043 0.000 0.994 187 N HN 0.378 nan 8.380 nan 0.000 0.426 188 T N 0.738 115.355 114.554 0.105 0.000 2.833 188 T HA -0.014 4.336 4.350 -0.000 0.000 0.269 188 T C 1.847 176.689 174.700 0.236 0.000 1.054 188 T CA 1.180 63.372 62.100 0.153 0.000 1.135 188 T CB -0.300 68.666 68.868 0.162 0.000 0.869 188 T HN 0.412 nan 8.240 nan 0.000 0.466 189 A N 1.372 124.312 122.820 0.200 0.000 2.067 189 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 189 A C 2.275 179.986 177.584 0.211 0.000 1.158 189 A CA 0.977 53.149 52.037 0.225 0.000 0.661 189 A CB -0.241 18.855 19.000 0.161 0.000 0.801 189 A HN 0.254 nan 8.150 nan 0.000 0.452 190 K N -0.805 119.681 120.400 0.143 0.000 2.057 190 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 190 K C 2.004 178.656 176.600 0.087 0.000 1.050 190 K CA 1.347 57.693 56.287 0.098 0.000 0.935 190 K CB -0.424 32.111 32.500 0.059 0.000 0.715 190 K HN 0.632 nan 8.250 nan 0.000 0.439 191 M N 0.055 119.695 119.600 0.067 0.000 2.143 191 M HA -0.187 4.293 4.480 -0.000 0.000 0.258 191 M C 0.718 176.931 176.300 -0.145 0.000 1.071 191 M CA 1.787 57.044 55.300 -0.071 0.000 1.088 191 M CB -0.059 32.441 32.600 -0.167 0.000 1.360 191 M HN -0.037 nan 8.290 nan 0.000 0.404 192 F N 1.033 120.996 119.950 0.022 0.000 2.701 192 F HA 0.110 4.637 4.527 -0.000 0.000 0.295 192 F C 0.166 175.970 175.800 0.007 0.000 1.165 192 F CA -0.282 57.723 58.000 0.008 0.000 1.399 192 F CB -0.423 38.573 39.000 -0.007 0.000 0.996 192 F HN 0.168 nan 8.300 nan 0.000 0.513 193 D N 1.067 121.550 120.400 0.138 0.000 2.723 193 D HA -0.220 4.420 4.640 -0.000 0.000 0.236 193 D C -0.082 176.279 176.300 0.102 0.000 1.138 193 D CA 0.723 54.779 54.000 0.093 0.000 0.676 193 D CB -1.249 39.590 40.800 0.067 0.000 1.069 193 D HN 0.290 nan 8.370 nan 0.000 0.430 194 I N -0.013 120.631 120.570 0.123 0.000 2.562 194 I HA 0.225 4.395 4.170 -0.000 0.000 0.301 194 I C 0.697 176.867 176.117 0.089 0.000 1.003 194 I CA -0.918 60.446 61.300 0.107 0.000 1.127 194 I CB 1.860 39.936 38.000 0.127 0.000 1.304 194 I HN -0.275 nan 8.210 nan 0.000 0.446 195 E N 7.301 127.546 120.200 0.075 0.000 2.046 195 E HA 0.327 4.677 4.350 -0.000 0.000 0.279 195 E C -2.418 174.214 176.600 0.054 0.000 0.989 195 E CA -2.230 54.204 56.400 0.057 0.000 0.798 195 E CB 0.659 30.386 29.700 0.045 0.000 1.086 195 E HN 0.114 nan 8.360 nan 0.000 0.399 196 P HA -0.063 nan 4.420 nan 0.000 0.259 196 P C -0.958 176.343 177.300 0.002 0.000 1.163 196 P CA 0.655 63.773 63.100 0.031 0.000 0.760 196 P CB 0.401 32.117 31.700 0.026 0.000 0.762 197 R N 2.238 122.723 120.500 -0.025 0.000 3.107 197 R HA 0.242 4.582 4.340 -0.000 0.000 0.251 197 R C -1.156 175.059 176.300 -0.142 0.000 1.818 197 R CA -0.558 55.501 56.100 -0.069 0.000 1.228 197 R CB 0.928 31.197 30.300 -0.052 0.000 1.459 197 R HN 0.204 nan 8.270 nan 0.000 0.520 198 V N 1.458 121.288 119.914 -0.140 0.000 2.775 198 V HA 0.605 4.725 4.120 -0.000 0.000 0.299 198 V C 0.406 176.331 176.094 -0.281 0.000 1.062 198 V CA -0.340 61.848 62.300 -0.186 0.000 1.063 198 V CB 1.590 33.340 31.823 -0.121 0.000 0.994 198 V HN 0.732 nan 8.190 nan 0.000 0.483 199 A N 5.825 128.446 122.820 -0.331 0.000 2.457 199 A HA 0.675 4.995 4.320 -0.000 0.000 0.283 199 A C -0.524 176.894 177.584 -0.276 0.000 1.166 199 A CA -0.675 51.133 52.037 -0.382 0.000 0.740 199 A CB 0.877 19.674 19.000 -0.339 0.000 1.181 199 A HN 0.649 nan 8.150 nan 0.000 0.446 200 M N 3.930 123.355 119.600 -0.292 0.000 2.266 200 M HA 0.217 4.697 4.480 -0.000 0.000 0.340 200 M C -0.265 175.942 176.300 -0.155 0.000 1.486 200 M CA 0.404 55.591 55.300 -0.188 0.000 1.209 200 M CB -0.730 31.766 32.600 -0.174 0.000 1.714 200 M HN 0.533 nan 8.290 nan 0.000 0.459 201 L N 1.636 122.768 121.223 -0.152 0.000 2.436 201 L HA 0.512 4.852 4.340 -0.000 0.000 0.265 201 L C 0.828 177.625 176.870 -0.121 0.000 1.168 201 L CA -0.039 54.720 54.840 -0.136 0.000 0.815 201 L CB 1.116 42.989 42.059 -0.309 0.000 1.109 201 L HN 0.801 nan 8.230 nan 0.000 0.462 202 S N -0.227 115.416 115.700 -0.094 0.000 2.755 202 S HA 0.438 4.908 4.470 -0.000 0.000 0.286 202 S C -0.425 174.118 174.600 -0.095 0.000 1.207 202 S CA -0.593 57.510 58.200 -0.162 0.000 0.892 202 S CB 0.889 63.902 63.200 -0.311 0.000 1.240 202 S HN 0.434 nan 8.310 nan 0.000 0.525 203 F N 1.887 121.843 119.950 0.010 0.000 2.639 203 F HA 0.676 5.203 4.527 -0.000 0.000 0.300 203 F C 0.269 176.077 175.800 0.014 0.000 1.109 203 F CA -0.152 57.854 58.000 0.010 0.000 1.335 203 F CB -0.357 38.645 39.000 0.005 0.000 1.014 203 F HN 0.429 nan 8.300 nan 0.000 0.537 204 S N -1.224 114.414 115.700 -0.105 0.000 2.547 204 S HA 0.649 5.119 4.470 -0.000 0.000 0.270 204 S C -0.790 173.786 174.600 -0.039 0.000 1.150 204 S CA -0.607 57.580 58.200 -0.023 0.000 0.850 204 S CB 1.558 64.730 63.200 -0.046 0.000 1.118 204 S HN 0.072 nan 8.310 nan 0.000 0.461 205 T N 2.362 116.910 114.554 -0.009 0.000 2.829 205 T HA 0.462 4.812 4.350 -0.000 0.000 0.282 205 T C -0.359 174.356 174.700 0.025 0.000 0.990 205 T CA -0.906 61.198 62.100 0.007 0.000 1.028 205 T CB 0.858 69.662 68.868 -0.106 0.000 0.951 205 T HN 0.752 nan 8.240 nan 0.000 0.460 206 K N 2.168 122.627 120.400 0.097 0.000 4.007 206 K HA -0.258 4.062 4.320 -0.000 0.000 0.273 206 K C 1.210 177.824 176.600 0.023 0.000 0.767 206 K CA 0.753 57.083 56.287 0.072 0.000 0.596 206 K CB -1.492 31.074 32.500 0.110 0.000 1.875 206 K HN 1.106 nan 8.250 nan 0.000 0.423 207 G N -1.499 107.303 108.800 0.004 0.000 2.796 207 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.198 207 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.198 207 G C 1.012 175.916 174.900 0.007 0.000 1.062 207 G CA 0.104 45.205 45.100 0.002 0.000 0.752 207 G HN 0.322 nan 8.290 nan 0.000 0.487 208 S N 0.834 116.540 115.700 0.010 0.000 2.264 208 S HA -0.123 4.347 4.470 -0.000 0.000 0.361 208 S C 1.560 176.191 174.600 0.051 0.000 1.089 208 S CA 2.728 60.945 58.200 0.028 0.000 1.906 208 S CB -0.772 62.450 63.200 0.037 0.000 1.538 208 S HN 2.027 nan 8.310 nan 0.000 0.491 209 A N 0.817 123.687 122.820 0.082 0.000 2.312 209 A HA 0.642 4.962 4.320 -0.000 0.000 0.328 209 A C -0.151 177.487 177.584 0.090 0.000 1.158 209 A CA -0.439 51.681 52.037 0.138 0.000 0.821 209 A CB 0.787 19.986 19.000 0.332 0.000 1.170 209 A HN 0.351 nan 8.150 nan 0.000 0.490 210 K N 1.856 122.309 120.400 0.089 0.000 2.572 210 K HA 0.451 4.771 4.320 -0.000 0.000 0.244 210 K C -0.725 175.920 176.600 0.076 0.000 0.965 210 K CA -0.104 56.216 56.287 0.056 0.000 0.943 210 K CB 1.395 33.914 32.500 0.031 0.000 1.154 210 K HN 0.918 nan 8.250 nan 0.000 0.447 211 S N 0.412 116.168 115.700 0.094 0.000 2.900 211 S HA 0.352 4.821 4.470 -0.000 0.000 0.320 211 S C 0.513 175.155 174.600 0.069 0.000 1.130 211 S CA -0.821 57.443 58.200 0.106 0.000 0.863 211 S CB 1.054 64.370 63.200 0.194 0.000 1.295 211 S HN 0.364 nan 8.310 nan 0.000 0.596 212 D N 0.777 121.220 120.400 0.070 0.000 2.149 212 D HA -0.037 4.603 4.640 -0.000 0.000 0.201 212 D C 1.514 177.839 176.300 0.041 0.000 0.972 212 D CA 1.200 55.227 54.000 0.045 0.000 0.835 212 D CB -0.219 40.607 40.800 0.043 0.000 0.966 212 D HN 0.544 nan 8.370 nan 0.000 0.476 213 E N 0.174 120.424 120.200 0.084 0.000 2.085 213 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 213 E C 2.249 178.808 176.600 -0.068 0.000 0.994 213 E CA 1.885 58.328 56.400 0.071 0.000 0.801 213 E CB -0.358 29.499 29.700 0.261 0.000 0.743 213 E HN 0.391 nan 8.360 nan 0.000 0.453 214 T N -1.689 112.786 114.554 -0.132 0.000 2.942 214 T HA -0.051 4.299 4.350 -0.000 0.000 0.265 214 T C 1.770 176.405 174.700 -0.109 0.000 1.062 214 T CA 0.958 62.923 62.100 -0.226 0.000 1.139 214 T CB -0.058 68.658 68.868 -0.253 0.000 0.883 214 T HN -0.091 nan 8.240 nan 0.000 0.468 215 E N 1.835 122.004 120.200 -0.053 0.000 2.031 215 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 215 E C 2.132 178.711 176.600 -0.035 0.000 0.994 215 E CA 1.216 57.596 56.400 -0.033 0.000 0.800 215 E CB -0.327 29.367 29.700 -0.011 0.000 0.752 215 E HN 0.662 nan 8.360 nan 0.000 0.447 216 K N 0.081 120.465 120.400 -0.027 0.000 2.015 216 K HA -0.222 4.098 4.320 -0.000 0.000 0.220 216 K C 1.953 178.532 176.600 -0.036 0.000 1.055 216 K CA 2.211 58.486 56.287 -0.021 0.000 0.951 216 K CB -0.389 32.106 32.500 -0.008 0.000 0.725 216 K HN 0.057 nan 8.250 nan 0.000 0.449 217 V N 1.219 121.099 119.914 -0.057 0.000 2.295 217 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 217 V C 2.574 178.624 176.094 -0.074 0.000 1.049 217 V CA 2.005 64.262 62.300 -0.071 0.000 1.024 217 V CB -0.985 30.776 31.823 -0.102 0.000 0.648 217 V HN 0.588 nan 8.190 nan 0.000 0.447 218 A N 0.218 122.994 122.820 -0.074 0.000 1.865 218 A HA -0.299 4.021 4.320 -0.000 0.000 0.217 218 A C 2.015 179.568 177.584 -0.052 0.000 1.191 218 A CA 2.251 54.250 52.037 -0.064 0.000 0.623 218 A CB -0.817 18.152 19.000 -0.053 0.000 0.826 218 A HN 0.543 nan 8.150 nan 0.000 0.444 219 D N 0.033 120.408 120.400 -0.040 0.000 2.133 219 D HA -0.117 4.523 4.640 -0.000 0.000 0.195 219 D C 2.218 178.498 176.300 -0.034 0.000 0.997 219 D CA 1.641 55.622 54.000 -0.031 0.000 0.840 219 D CB -0.563 40.224 40.800 -0.022 0.000 0.947 219 D HN 0.449 nan 8.370 nan 0.000 0.452 220 A N 0.622 123.420 122.820 -0.037 0.000 1.940 220 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 220 A C 2.525 180.079 177.584 -0.049 0.000 1.176 220 A CA 1.475 53.490 52.037 -0.037 0.000 0.631 220 A CB -0.696 18.282 19.000 -0.036 0.000 0.814 220 A HN 0.183 nan 8.150 nan 0.000 0.446 221 V N 0.209 120.083 119.914 -0.066 0.000 2.515 221 V HA -0.212 3.908 4.120 -0.000 0.000 0.250 221 V C 2.458 178.514 176.094 -0.064 0.000 1.058 221 V CA 1.956 64.207 62.300 -0.083 0.000 1.064 221 V CB -0.631 31.125 31.823 -0.111 0.000 0.675 221 V HN 0.421 nan 8.190 nan 0.000 0.461 222 K N 0.433 120.803 120.400 -0.050 0.000 1.973 222 K HA -0.058 4.262 4.320 -0.000 0.000 0.212 222 K C 2.115 178.695 176.600 -0.032 0.000 1.047 222 K CA 1.679 57.943 56.287 -0.038 0.000 0.937 222 K CB -0.670 31.812 32.500 -0.030 0.000 0.721 222 K HN 0.397 nan 8.250 nan 0.000 0.440 223 I N 1.368 121.921 120.570 -0.028 0.000 2.145 223 I HA -0.346 3.824 4.170 -0.000 0.000 0.244 223 I C 2.566 178.669 176.117 -0.024 0.000 1.075 223 I CA 1.640 62.927 61.300 -0.022 0.000 1.332 223 I CB -0.592 37.397 38.000 -0.018 0.000 1.033 223 I HN 0.123 nan 8.210 nan 0.000 0.410 224 A N 0.608 123.409 122.820 -0.030 0.000 1.873 224 A HA -0.206 4.114 4.320 -0.000 0.000 0.215 224 A C 2.365 179.929 177.584 -0.034 0.000 1.186 224 A CA 1.622 53.640 52.037 -0.032 0.000 0.616 224 A CB -0.487 18.488 19.000 -0.042 0.000 0.823 224 A HN 0.315 nan 8.150 nan 0.000 0.442 225 K N -0.734 119.641 120.400 -0.042 0.000 2.147 225 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 225 K C 2.123 178.706 176.600 -0.029 0.000 1.049 225 K CA 1.217 57.480 56.287 -0.040 0.000 0.936 225 K CB -0.048 32.424 32.500 -0.046 0.000 0.722 225 K HN 0.434 nan 8.250 nan 0.000 0.446 226 E N 1.320 121.505 120.200 -0.025 0.000 2.015 226 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 226 E C 1.813 178.404 176.600 -0.016 0.000 0.991 226 E CA 1.433 57.822 56.400 -0.019 0.000 0.802 226 E CB 0.126 29.816 29.700 -0.017 0.000 0.759 226 E HN 0.162 nan 8.360 nan 0.000 0.447 227 K N -0.146 120.245 120.400 -0.015 0.000 2.009 227 K HA -0.069 4.251 4.320 -0.000 0.000 0.210 227 K C 0.760 177.354 176.600 -0.011 0.000 1.049 227 K CA 1.253 57.533 56.287 -0.011 0.000 0.929 227 K CB -0.025 32.469 32.500 -0.009 0.000 0.714 227 K HN -0.005 nan 8.250 nan 0.000 0.440 228 A N 1.268 124.079 122.820 -0.014 0.000 2.786 228 A HA 0.300 4.620 4.320 -0.000 0.000 0.346 228 A C -2.259 175.314 177.584 -0.018 0.000 1.265 228 A CA -1.346 50.684 52.037 -0.013 0.000 0.858 228 A CB 0.660 19.653 19.000 -0.012 0.000 1.118 228 A HN -0.016 nan 8.150 nan 0.000 0.482 229 P HA -0.189 nan 4.420 nan 0.000 0.218 229 P C 0.834 178.123 177.300 -0.018 0.000 1.148 229 P CA 1.508 64.598 63.100 -0.018 0.000 0.822 229 P CB 0.356 32.047 31.700 -0.014 0.000 0.784 230 E N -0.976 119.216 120.200 -0.014 0.000 2.299 230 E HA 0.003 4.353 4.350 -0.000 0.000 0.193 230 E C 0.911 177.502 176.600 -0.016 0.000 0.998 230 E CA 0.060 56.452 56.400 -0.013 0.000 0.851 230 E CB -1.044 28.651 29.700 -0.007 0.000 0.795 230 E HN 0.138 nan 8.360 nan 0.000 0.492 231 L N 2.793 124.005 121.223 -0.018 0.000 2.534 231 L HA 0.058 4.398 4.340 -0.000 0.000 0.271 231 L C -0.613 176.235 176.870 -0.036 0.000 1.178 231 L CA 0.782 55.609 54.840 -0.022 0.000 0.907 231 L CB 0.206 42.251 42.059 -0.023 0.000 1.164 231 L HN 0.071 nan 8.230 nan 0.000 0.482 232 T N 7.564 122.097 114.554 -0.036 0.000 2.775 232 T HA 0.369 4.719 4.350 -0.000 0.000 0.287 232 T C -0.070 174.581 174.700 -0.081 0.000 0.909 232 T CA -0.199 61.871 62.100 -0.049 0.000 1.081 232 T CB -0.330 68.515 68.868 -0.038 0.000 0.891 232 T HN 0.455 nan 8.240 nan 0.000 0.544 233 L N 1.725 122.885 121.223 -0.104 0.000 2.580 233 L HA 0.670 5.010 4.340 -0.000 0.000 0.266 233 L C -1.543 175.204 176.870 -0.206 0.000 0.955 233 L CA -0.607 54.137 54.840 -0.160 0.000 0.886 233 L CB 1.965 43.944 42.059 -0.133 0.000 1.263 233 L HN 0.241 nan 8.230 nan 0.000 0.406 234 D N 2.018 122.220 120.400 -0.331 0.000 2.340 234 D HA 0.817 5.457 4.640 -0.000 0.000 0.243 234 D C -0.723 175.208 176.300 -0.616 0.000 0.988 234 D CA 0.008 53.771 54.000 -0.396 0.000 0.959 234 D CB 2.675 43.256 40.800 -0.364 0.000 1.226 234 D HN 0.947 nan 8.370 nan 0.000 0.509 235 G N 0.051 108.564 108.800 -0.479 0.000 2.574 235 G HA2 0.475 4.435 3.960 -0.000 0.000 0.299 235 G HA3 0.475 4.435 3.960 -0.000 0.000 0.299 235 G C -0.824 173.936 174.900 -0.233 0.000 1.298 235 G CA -0.511 44.342 45.100 -0.413 0.000 0.952 235 G HN 0.574 nan 8.290 nan 0.000 0.477 236 E N 0.055 120.156 120.200 -0.164 0.000 2.663 236 E HA -0.167 4.183 4.350 -0.000 0.000 0.190 236 E C -1.472 175.255 176.600 0.210 0.000 1.367 236 E CA 0.026 56.406 56.400 -0.034 0.000 0.699 236 E CB -1.218 28.456 29.700 -0.043 0.000 1.132 236 E HN 0.405 nan 8.360 nan 0.000 0.402 237 F N 0.937 120.821 119.950 -0.109 0.000 2.522 237 F HA 0.389 4.916 4.527 -0.000 0.000 0.324 237 F C 1.240 176.997 175.800 -0.070 0.000 1.077 237 F CA -1.235 56.713 58.000 -0.087 0.000 0.944 237 F CB 1.668 40.612 39.000 -0.093 0.000 1.175 237 F HN 0.167 nan 8.300 nan 0.000 0.468 238 Q N 1.122 120.972 119.800 0.083 0.000 2.249 238 Q HA 0.126 4.466 4.340 -0.000 0.000 0.226 238 Q C 0.540 176.607 176.000 0.112 0.000 0.983 238 Q CA -0.602 55.245 55.803 0.073 0.000 0.930 238 Q CB 1.088 29.851 28.738 0.041 0.000 1.193 238 Q HN 0.688 nan 8.270 nan 0.000 0.508 239 F N 1.363 121.300 119.950 -0.021 0.000 2.216 239 F HA -0.233 4.294 4.527 0.000 0.000 0.300 239 F C 1.313 177.156 175.800 0.073 0.000 1.085 239 F CA 1.674 59.669 58.000 -0.008 0.000 1.326 239 F CB 0.069 39.000 39.000 -0.114 0.000 1.027 239 F HN 0.636 nan 8.300 nan 0.000 0.497 240 D N 0.535 120.979 120.400 0.073 0.000 2.120 240 D HA -0.272 4.368 4.640 -0.000 0.000 0.191 240 D C 2.409 178.645 176.300 -0.107 0.000 0.994 240 D CA 1.766 55.769 54.000 0.005 0.000 0.838 240 D CB -0.957 39.839 40.800 -0.006 0.000 0.976 240 D HN 0.346 nan 8.370 nan 0.000 0.447 241 A N 1.357 124.060 122.820 -0.196 0.000 1.958 241 A HA -0.180 4.140 4.320 -0.000 0.000 0.221 241 A C 2.334 179.716 177.584 -0.335 0.000 1.178 241 A CA 2.844 54.633 52.037 -0.414 0.000 0.642 241 A CB -0.731 17.794 19.000 -0.792 0.000 0.816 241 A HN 0.319 nan 8.150 nan 0.000 0.453 242 A N -2.588 120.160 122.820 -0.120 0.000 1.970 242 A HA 0.202 4.522 4.320 -0.000 0.000 0.216 242 A C 1.905 179.482 177.584 -0.011 0.000 1.170 242 A CA 1.452 53.527 52.037 0.062 0.000 0.645 242 A CB -0.387 18.686 19.000 0.122 0.000 0.816 242 A HN 0.591 nan 8.150 nan 0.000 0.447 243 F N -0.870 118.880 119.950 -0.333 0.000 2.559 243 F HA 0.294 4.821 4.527 0.000 0.000 0.286 243 F C 0.657 176.373 175.800 -0.140 0.000 1.108 243 F CA 0.457 58.271 58.000 -0.309 0.000 1.436 243 F CB 0.711 39.303 39.000 -0.680 0.000 1.130 243 F HN 0.002 nan 8.300 nan 0.000 0.584 244 V N 1.776 121.577 119.914 -0.189 0.000 2.378 244 V HA 0.399 4.519 4.120 -0.000 0.000 0.288 244 V C -1.925 174.083 176.094 -0.144 0.000 1.016 244 V CA -2.084 60.095 62.300 -0.202 0.000 0.840 244 V CB 1.685 33.451 31.823 -0.094 0.000 0.994 244 V HN -0.070 nan 8.190 nan 0.000 0.431 245 P HA -0.141 nan 4.420 nan 0.000 0.216 245 P C 1.844 179.094 177.300 -0.084 0.000 1.154 245 P CA 2.129 65.169 63.100 -0.100 0.000 0.865 245 P CB 0.244 31.894 31.700 -0.083 0.000 0.789 246 S N -0.403 115.253 115.700 -0.073 0.000 2.377 246 S HA -0.164 4.306 4.470 -0.000 0.000 0.224 246 S C 1.998 176.557 174.600 -0.068 0.000 1.042 246 S CA 1.857 60.023 58.200 -0.057 0.000 1.086 246 S CB -1.586 61.589 63.200 -0.043 0.000 0.995 246 S HN -0.017 nan 8.310 nan 0.000 0.428 247 V N 2.283 122.151 119.914 -0.077 0.000 2.568 247 V HA -0.200 3.920 4.120 -0.000 0.000 0.253 247 V C 2.590 178.598 176.094 -0.144 0.000 1.072 247 V CA 1.470 63.714 62.300 -0.095 0.000 1.084 247 V CB -1.527 30.242 31.823 -0.089 0.000 0.676 247 V HN 0.553 nan 8.190 nan 0.000 0.469 248 A N 1.276 124.001 122.820 -0.158 0.000 1.858 248 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 248 A C 2.308 179.804 177.584 -0.147 0.000 1.190 248 A CA 1.855 53.771 52.037 -0.202 0.000 0.617 248 A CB -0.499 18.409 19.000 -0.153 0.000 0.827 248 A HN 0.757 nan 8.150 nan 0.000 0.443 249 E N -0.854 119.289 120.200 -0.095 0.000 2.150 249 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 249 E C 1.778 178.338 176.600 -0.065 0.000 0.985 249 E CA 1.063 57.423 56.400 -0.066 0.000 0.814 249 E CB -0.183 29.488 29.700 -0.047 0.000 0.752 249 E HN 0.355 nan 8.360 nan 0.000 0.466 250 K N 1.371 121.728 120.400 -0.072 0.000 1.980 250 K HA -0.026 4.294 4.320 -0.000 0.000 0.208 250 K C 2.102 178.659 176.600 -0.071 0.000 1.043 250 K CA 1.258 57.509 56.287 -0.061 0.000 0.938 250 K CB -0.163 32.305 32.500 -0.054 0.000 0.724 250 K HN 0.086 nan 8.250 nan 0.000 0.438 251 K N -0.310 120.028 120.400 -0.102 0.000 2.288 251 K HA -0.002 4.318 4.320 -0.000 0.000 0.201 251 K C 0.253 176.779 176.600 -0.124 0.000 1.048 251 K CA 0.755 56.974 56.287 -0.114 0.000 0.956 251 K CB 0.309 32.720 32.500 -0.148 0.000 0.746 251 K HN 0.118 nan 8.250 nan 0.000 0.461 252 A N 1.710 124.445 122.820 -0.142 0.000 2.881 252 A HA 0.201 4.521 4.320 -0.000 0.000 0.265 252 A C -2.765 174.786 177.584 -0.054 0.000 1.297 252 A CA -1.081 50.898 52.037 -0.095 0.000 0.989 252 A CB 0.207 19.135 19.000 -0.120 0.000 1.421 252 A HN -0.086 nan 8.150 nan 0.000 0.688 253 P HA 0.432 nan 4.420 nan 0.000 0.289 253 P C -0.501 176.805 177.300 0.010 0.000 1.299 253 P CA 0.462 63.552 63.100 -0.016 0.000 0.766 253 P CB 0.313 32.001 31.700 -0.020 0.000 1.226 254 D N -2.503 117.904 120.400 0.012 0.000 2.705 254 D HA -0.110 4.530 4.640 -0.000 0.000 0.240 254 D C -0.549 175.771 176.300 0.035 0.000 1.137 254 D CA 1.285 55.295 54.000 0.016 0.000 0.677 254 D CB -1.808 38.999 40.800 0.011 0.000 1.049 254 D HN 0.400 nan 8.370 nan 0.000 0.427 255 S N -1.252 114.477 115.700 0.050 0.000 2.546 255 S HA 0.344 4.814 4.470 -0.000 0.000 0.272 255 S C 0.928 175.565 174.600 0.061 0.000 1.140 255 S CA -0.712 57.538 58.200 0.082 0.000 0.920 255 S CB 1.585 64.911 63.200 0.209 0.000 1.083 255 S HN 0.111 nan 8.310 nan 0.000 0.476 256 E N 2.318 122.532 120.200 0.023 0.000 2.070 256 E HA -0.124 4.226 4.350 -0.000 0.000 0.197 256 E C 0.288 176.899 176.600 0.019 0.000 1.004 256 E CA 1.146 57.547 56.400 0.002 0.000 0.805 256 E CB -0.040 29.641 29.700 -0.032 0.000 0.744 256 E HN 0.516 nan 8.360 nan 0.000 0.451 257 I N 2.184 122.781 120.570 0.045 0.000 2.406 257 I HA -0.021 4.149 4.170 -0.000 0.000 0.293 257 I C 0.256 176.455 176.117 0.137 0.000 1.101 257 I CA 0.577 61.932 61.300 0.092 0.000 1.334 257 I CB 0.319 38.410 38.000 0.153 0.000 1.421 257 I HN -0.034 nan 8.210 nan 0.000 0.513 258 K N 4.893 125.322 120.400 0.048 0.000 2.997 258 K HA 0.305 4.625 4.320 -0.000 0.000 0.249 258 K C 0.991 177.576 176.600 -0.025 0.000 1.284 258 K CA -0.135 56.159 56.287 0.010 0.000 1.245 258 K CB 0.250 32.747 32.500 -0.005 0.000 1.670 258 K HN 0.880 nan 8.250 nan 0.000 0.385 259 G N 2.814 111.597 108.800 -0.028 0.000 2.225 259 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.267 259 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.267 259 G C -0.052 174.796 174.900 -0.086 0.000 1.024 259 G CA 0.718 45.769 45.100 -0.081 0.000 0.784 259 G HN 0.705 nan 8.290 nan 0.000 0.507 260 D N -1.301 119.073 120.400 -0.042 0.000 2.740 260 D HA 0.527 5.167 4.640 -0.000 0.000 0.301 260 D C 0.846 177.131 176.300 -0.025 0.000 1.408 260 D CA 0.287 54.270 54.000 -0.028 0.000 0.808 260 D CB -0.120 40.673 40.800 -0.011 0.000 1.128 260 D HN 0.816 nan 8.370 nan 0.000 0.465 261 A N 1.210 123.965 122.820 -0.107 0.000 2.425 261 A HA 0.362 4.682 4.320 -0.000 0.000 0.249 261 A C 0.887 178.278 177.584 -0.323 0.000 1.084 261 A CA -0.308 51.541 52.037 -0.314 0.000 0.781 261 A CB -0.017 18.625 19.000 -0.597 0.000 1.019 261 A HN 0.515 nan 8.150 nan 0.000 0.490 262 N N 0.323 118.906 118.700 -0.195 0.000 2.194 262 N HA 0.294 5.034 4.740 -0.000 0.000 0.231 262 N C -1.147 174.497 175.510 0.223 0.000 1.247 262 N CA -0.266 52.923 53.050 0.230 0.000 0.884 262 N CB 0.988 39.680 38.487 0.343 0.000 1.146 262 N HN 0.225 nan 8.380 nan 0.000 0.516 263 V N 1.861 121.681 119.914 -0.158 0.000 2.559 263 V HA 0.369 4.489 4.120 -0.000 0.000 0.289 263 V C -1.563 174.434 176.094 -0.161 0.000 1.036 263 V CA -0.612 61.726 62.300 0.062 0.000 0.887 263 V CB 0.614 32.463 31.823 0.043 0.000 1.022 263 V HN 0.108 nan 8.190 nan 0.000 0.442 264 F N 3.783 123.811 119.950 0.130 0.000 2.385 264 F HA 0.558 5.085 4.527 -0.000 0.000 0.360 264 F C 0.257 176.051 175.800 -0.010 0.000 1.122 264 F CA -1.042 56.919 58.000 -0.064 0.000 1.090 264 F CB 1.581 40.410 39.000 -0.286 0.000 1.150 264 F HN 0.161 nan 8.300 nan 0.000 0.472 265 V N 5.136 125.092 119.914 0.069 0.000 2.385 265 V HA 0.217 4.337 4.120 -0.000 0.000 0.269 265 V C 0.051 176.180 176.094 0.058 0.000 1.043 265 V CA -0.650 61.726 62.300 0.127 0.000 0.906 265 V CB -0.045 31.808 31.823 0.051 0.000 0.995 265 V HN 0.402 nan 8.190 nan 0.000 0.467 266 F N 7.364 127.308 119.950 -0.009 0.000 2.406 266 F HA 0.342 4.869 4.527 0.000 0.000 0.327 266 F C -0.580 175.216 175.800 -0.007 0.000 1.153 266 F CA -1.900 56.085 58.000 -0.025 0.000 1.218 266 F CB 0.473 39.441 39.000 -0.053 0.000 1.215 266 F HN 0.333 nan 8.300 nan 0.000 0.570 267 P HA -0.009 nan 4.420 nan 0.000 0.227 267 P C -0.287 177.072 177.300 0.100 0.000 1.161 267 P CA 0.799 63.947 63.100 0.080 0.000 0.788 267 P CB 0.546 32.271 31.700 0.041 0.000 0.822 268 S N -1.900 113.881 115.700 0.135 0.000 2.588 268 S HA 0.253 4.723 4.470 -0.000 0.000 0.269 268 S C 0.384 175.034 174.600 0.083 0.000 1.157 268 S CA -0.773 57.484 58.200 0.096 0.000 0.824 268 S CB 0.924 64.172 63.200 0.081 0.000 1.126 268 S HN -0.109 nan 8.310 nan 0.000 0.464 269 L N 1.612 122.865 121.223 0.050 0.000 2.131 269 L HA 0.081 4.421 4.340 -0.000 0.000 0.210 269 L C 2.301 179.169 176.870 -0.003 0.000 1.092 269 L CA 2.016 56.869 54.840 0.021 0.000 0.759 269 L CB -0.930 41.144 42.059 0.026 0.000 0.903 269 L HN 0.901 nan 8.230 nan 0.000 0.435 270 E N -0.493 119.715 120.200 0.014 0.000 2.110 270 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 270 E C 2.123 178.718 176.600 -0.008 0.000 0.988 270 E CA 1.162 57.562 56.400 -0.001 0.000 0.804 270 E CB -0.254 29.454 29.700 0.013 0.000 0.745 270 E HN 0.684 nan 8.360 nan 0.000 0.458 271 A N 0.967 123.814 122.820 0.046 0.000 1.898 271 A HA 0.015 4.335 4.320 -0.000 0.000 0.214 271 A C 2.389 179.971 177.584 -0.004 0.000 1.183 271 A CA 1.350 53.457 52.037 0.115 0.000 0.622 271 A CB -0.734 18.418 19.000 0.254 0.000 0.824 271 A HN 0.332 nan 8.150 nan 0.000 0.444 272 G N -0.112 108.577 108.800 -0.184 0.000 2.403 272 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 272 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 272 G C 1.558 176.136 174.900 -0.535 0.000 1.154 272 G CA 1.010 45.619 45.100 -0.819 0.000 0.784 272 G HN 0.553 nan 8.290 nan 0.000 0.538 273 N N 0.824 119.371 118.700 -0.255 0.000 2.135 273 N HA -0.037 4.703 4.740 -0.000 0.000 0.186 273 N C 2.306 177.619 175.510 -0.330 0.000 1.027 273 N CA 0.863 53.802 53.050 -0.185 0.000 0.849 273 N CB -0.145 38.291 38.487 -0.086 0.000 1.002 273 N HN 0.328 nan 8.380 nan 0.000 0.425 274 I N 0.739 121.160 120.570 -0.249 0.000 2.493 274 I HA -0.118 4.052 4.170 -0.000 0.000 0.254 274 I C 2.460 178.407 176.117 -0.283 0.000 1.160 274 I CA 0.823 61.975 61.300 -0.246 0.000 1.445 274 I CB -0.654 37.259 38.000 -0.144 0.000 1.086 274 I HN 0.181 nan 8.210 nan 0.000 0.433 275 G N 1.595 110.218 108.800 -0.295 0.000 2.484 275 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.215 275 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.215 275 G C 1.588 176.379 174.900 -0.182 0.000 1.219 275 G CA 1.143 46.097 45.100 -0.244 0.000 0.791 275 G HN 0.507 nan 8.290 nan 0.000 0.550 276 Y N 1.410 121.552 120.300 -0.263 0.000 2.207 276 Y HA -0.025 4.525 4.550 -0.000 0.000 0.287 276 Y C 2.493 178.264 175.900 -0.215 0.000 1.156 276 Y CA 1.890 59.873 58.100 -0.196 0.000 1.182 276 Y CB -0.376 37.786 38.460 -0.496 0.000 0.979 276 Y HN 0.167 nan 8.280 nan 0.000 0.521 277 K N 0.478 120.306 120.400 -0.953 0.000 2.148 277 K HA -0.040 4.280 4.320 -0.000 0.000 0.204 277 K C 2.074 178.481 176.600 -0.322 0.000 1.050 277 K CA 1.657 57.493 56.287 -0.751 0.000 0.942 277 K CB -0.181 31.863 32.500 -0.760 0.000 0.724 277 K HN 0.429 nan 8.250 nan 0.000 0.446 278 I N 0.786 121.203 120.570 -0.256 0.000 2.406 278 I HA -0.192 3.978 4.170 -0.000 0.000 0.249 278 I C 2.435 178.484 176.117 -0.114 0.000 1.122 278 I CA 0.603 61.807 61.300 -0.160 0.000 1.431 278 I CB -0.253 37.653 38.000 -0.157 0.000 1.087 278 I HN 0.108 nan 8.210 nan 0.000 0.424 279 A N 0.282 123.025 122.820 -0.128 0.000 1.908 279 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 279 A C 2.265 179.861 177.584 0.021 0.000 1.181 279 A CA 2.004 53.964 52.037 -0.128 0.000 0.627 279 A CB -0.654 18.202 19.000 -0.240 0.000 0.818 279 A HN 0.526 nan 8.150 nan 0.000 0.445 280 Q N -1.074 118.735 119.800 0.016 0.000 1.946 280 Q HA -0.182 4.158 4.340 -0.000 0.000 0.199 280 Q C 2.207 178.247 176.000 0.067 0.000 0.979 280 Q CA 1.477 57.337 55.803 0.095 0.000 0.834 280 Q CB -0.138 28.655 28.738 0.093 0.000 0.899 280 Q HN 0.403 nan 8.270 nan 0.000 0.431 281 R N -0.007 120.494 120.500 0.003 0.000 2.152 281 R HA 0.027 4.367 4.340 -0.000 0.000 0.232 281 R C 1.974 178.280 176.300 0.010 0.000 1.117 281 R CA 1.057 57.157 56.100 0.000 0.000 0.981 281 R CB -0.140 30.140 30.300 -0.033 0.000 0.870 281 R HN 0.380 nan 8.270 nan 0.000 0.451 282 L N -2.611 118.619 121.223 0.011 0.000 2.362 282 L HA 0.228 4.568 4.340 -0.000 0.000 0.204 282 L C 1.904 178.817 176.870 0.070 0.000 1.060 282 L CA 0.897 55.751 54.840 0.022 0.000 0.827 282 L CB -0.333 41.722 42.059 -0.005 0.000 1.027 282 L HN 0.262 nan 8.230 nan 0.000 0.474 283 G N -0.726 108.149 108.800 0.125 0.000 2.920 283 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.208 283 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.208 283 G C 0.385 175.449 174.900 0.273 0.000 1.159 283 G CA -0.152 45.105 45.100 0.262 0.000 0.784 283 G HN 0.467 nan 8.290 nan 0.000 0.535 284 N N -0.811 117.987 118.700 0.162 0.000 2.725 284 N HA -0.157 4.583 4.740 -0.000 0.000 0.251 284 N C -0.770 174.750 175.510 0.017 0.000 1.031 284 N CA 0.809 53.901 53.050 0.070 0.000 0.720 284 N CB -1.585 36.908 38.487 0.009 0.000 0.930 284 N HN 0.316 nan 8.380 nan 0.000 0.543 285 F N 1.092 121.044 119.950 0.003 0.000 2.399 285 F HA 0.258 4.785 4.527 -0.000 0.000 0.334 285 F C 1.359 177.156 175.800 -0.005 0.000 1.097 285 F CA -0.595 57.401 58.000 -0.007 0.000 1.076 285 F CB 0.949 39.932 39.000 -0.027 0.000 1.162 285 F HN -0.087 nan 8.300 nan 0.000 0.495 286 E N 1.850 122.111 120.200 0.101 0.000 2.354 286 E HA 0.528 4.878 4.350 -0.000 0.000 0.269 286 E C -0.837 175.835 176.600 0.120 0.000 1.036 286 E CA -0.447 56.004 56.400 0.085 0.000 0.876 286 E CB 1.016 30.732 29.700 0.025 0.000 1.009 286 E HN 0.568 nan 8.360 nan 0.000 0.416 287 A N 2.963 125.865 122.820 0.136 0.000 2.332 287 A HA 0.341 4.661 4.320 -0.000 0.000 0.300 287 A C -0.719 176.939 177.584 0.124 0.000 1.153 287 A CA -0.657 51.469 52.037 0.149 0.000 0.764 287 A CB 1.030 20.195 19.000 0.274 0.000 1.174 287 A HN 0.408 nan 8.150 nan 0.000 0.467 288 V N 3.620 123.556 119.914 0.037 0.000 2.372 288 V HA 0.389 4.509 4.120 -0.000 0.000 0.261 288 V C 1.492 177.421 176.094 -0.275 0.000 1.055 288 V CA 0.590 62.888 62.300 -0.003 0.000 0.930 288 V CB 0.308 32.159 31.823 0.048 0.000 1.031 288 V HN 1.232 nan 8.190 nan 0.000 0.479 289 G N 8.350 116.992 108.800 -0.263 0.000 3.597 289 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.243 289 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.243 289 G C -2.063 172.208 174.900 -1.050 0.000 1.275 289 G CA -0.555 44.232 45.100 -0.522 0.000 0.878 289 G HN 0.630 nan 8.290 nan 0.000 0.611 290 P HA 0.091 nan 4.420 nan 0.000 0.263 290 P C -0.306 176.767 177.300 -0.378 0.000 1.195 290 P CA 0.570 63.207 63.100 -0.772 0.000 0.762 290 P CB 0.440 31.998 31.700 -0.237 0.000 0.799 291 I N 4.662 125.056 120.570 -0.292 0.000 2.359 291 I HA 0.218 4.388 4.170 -0.000 0.000 0.284 291 I C 0.932 177.023 176.117 -0.044 0.000 1.018 291 I CA -0.968 60.267 61.300 -0.110 0.000 1.173 291 I CB 0.938 38.922 38.000 -0.026 0.000 1.326 291 I HN 0.151 nan 8.210 nan 0.000 0.462 292 L N 6.664 127.867 121.223 -0.034 0.000 2.476 292 L HA 0.194 4.534 4.340 -0.000 0.000 0.264 292 L C 0.257 177.132 176.870 0.008 0.000 1.224 292 L CA 0.148 54.983 54.840 -0.009 0.000 0.821 292 L CB 0.378 42.425 42.059 -0.020 0.000 1.101 292 L HN 0.649 nan 8.230 nan 0.000 0.488 293 Q N 0.022 119.833 119.800 0.018 0.000 2.482 293 Q HA 0.530 4.870 4.340 -0.000 0.000 0.286 293 Q C 0.100 176.111 176.000 0.019 0.000 1.007 293 Q CA -0.375 55.443 55.803 0.025 0.000 0.801 293 Q CB 1.944 30.711 28.738 0.048 0.000 1.455 293 Q HN 0.738 nan 8.270 nan 0.000 0.398 294 G N 0.342 109.152 108.800 0.017 0.000 2.159 294 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.256 294 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.256 294 G C -0.137 174.766 174.900 0.004 0.000 0.977 294 G CA 0.405 45.512 45.100 0.013 0.000 0.652 294 G HN 0.429 nan 8.290 nan 0.000 0.531 295 L N -0.342 120.880 121.223 -0.002 0.000 2.469 295 L HA 0.382 4.722 4.340 -0.000 0.000 0.253 295 L C 1.708 178.577 176.870 -0.002 0.000 1.143 295 L CA -0.970 53.865 54.840 -0.008 0.000 0.804 295 L CB 0.238 42.285 42.059 -0.020 0.000 1.214 295 L HN -0.045 nan 8.230 nan 0.000 0.476 296 N N 0.174 118.876 118.700 0.004 0.000 2.216 296 N HA 0.019 4.759 4.740 -0.000 0.000 0.183 296 N C -0.151 175.366 175.510 0.013 0.000 1.017 296 N CA 1.281 54.342 53.050 0.018 0.000 0.861 296 N CB 0.108 38.622 38.487 0.045 0.000 0.986 296 N HN 0.399 nan 8.380 nan 0.000 0.428 297 M N -0.384 119.219 119.600 0.005 0.000 2.457 297 M HA 0.373 4.853 4.480 -0.000 0.000 0.300 297 M C -2.612 173.670 176.300 -0.030 0.000 1.141 297 M CA -1.896 53.399 55.300 -0.009 0.000 0.901 297 M CB 2.634 35.235 32.600 0.002 0.000 1.687 297 M HN -0.284 nan 8.290 nan 0.000 0.449 298 P HA 0.098 nan 4.420 nan 0.000 0.261 298 P C -1.260 175.993 177.300 -0.079 0.000 1.183 298 P CA 0.042 63.108 63.100 -0.058 0.000 0.761 298 P CB 0.231 31.891 31.700 -0.067 0.000 0.785 299 V N 5.031 124.898 119.914 -0.077 0.000 2.668 299 V HA 0.400 4.520 4.120 -0.000 0.000 0.304 299 V C -0.401 175.641 176.094 -0.086 0.000 1.071 299 V CA -0.545 61.697 62.300 -0.096 0.000 0.894 299 V CB 2.176 33.944 31.823 -0.091 0.000 1.008 299 V HN 0.485 nan 8.190 nan 0.000 0.425 300 N N 2.141 120.780 118.700 -0.102 0.000 2.262 300 N HA 0.463 5.203 4.740 -0.000 0.000 0.295 300 N C -1.563 173.901 175.510 -0.076 0.000 1.161 300 N CA -0.562 52.438 53.050 -0.084 0.000 0.767 300 N CB 2.974 41.412 38.487 -0.082 0.000 1.499 300 N HN 0.847 nan 8.380 nan 0.000 0.476 301 D N 1.048 121.412 120.400 -0.058 0.000 2.408 301 D HA 0.412 5.052 4.640 -0.000 0.000 0.243 301 D C -0.507 175.779 176.300 -0.024 0.000 1.075 301 D CA -0.417 53.563 54.000 -0.033 0.000 0.832 301 D CB 0.904 41.693 40.800 -0.017 0.000 1.162 301 D HN 0.269 nan 8.370 nan 0.000 0.515 302 L N 2.010 123.234 121.223 0.001 0.000 2.439 302 L HA 0.400 4.740 4.340 -0.000 0.000 0.259 302 L C 0.614 177.503 176.870 0.033 0.000 1.129 302 L CA -0.820 54.030 54.840 0.016 0.000 0.803 302 L CB 1.364 43.446 42.059 0.038 0.000 1.161 302 L HN 0.353 nan 8.230 nan 0.000 0.462 303 S N 0.184 115.908 115.700 0.039 0.000 2.480 303 S HA 0.412 4.882 4.470 -0.000 0.000 0.286 303 S C -0.007 174.621 174.600 0.047 0.000 1.180 303 S CA -0.797 57.433 58.200 0.051 0.000 1.075 303 S CB 0.605 63.845 63.200 0.065 0.000 0.996 303 S HN 0.412 nan 8.310 nan 0.000 0.487 304 R N 2.045 122.571 120.500 0.043 0.000 2.802 304 R HA 0.307 4.647 4.340 -0.000 0.000 0.264 304 R C 1.599 177.919 176.300 0.032 0.000 0.996 304 R CA 1.499 57.617 56.100 0.030 0.000 1.123 304 R CB -0.252 30.060 30.300 0.020 0.000 0.996 304 R HN 1.039 nan 8.270 nan 0.000 0.444 305 G N 0.173 108.988 108.800 0.025 0.000 2.258 305 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.274 305 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.274 305 G C 0.444 175.364 174.900 0.034 0.000 1.021 305 G CA 0.407 45.523 45.100 0.027 0.000 0.798 305 G HN 0.820 nan 8.290 nan 0.000 0.507 306 C N -1.520 117.801 119.300 0.036 0.000 2.574 306 C HA 0.783 5.243 4.460 -0.000 0.000 0.335 306 C C 1.001 176.011 174.990 0.034 0.000 1.493 306 C CA -1.332 57.710 59.018 0.040 0.000 2.217 306 C CB 0.898 28.664 27.740 0.043 0.000 2.056 306 C HN 0.571 nan 8.230 nan 0.000 0.607 307 N N -0.399 118.321 118.700 0.033 0.000 2.489 307 N HA 0.387 5.127 4.740 -0.000 0.000 0.284 307 N C 0.809 176.334 175.510 0.025 0.000 1.158 307 N CA 0.266 53.331 53.050 0.024 0.000 0.965 307 N CB 1.888 40.388 38.487 0.022 0.000 1.195 307 N HN 0.877 nan 8.380 nan 0.000 0.506 308 A N 1.653 124.482 122.820 0.015 0.000 2.066 308 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 308 A C 1.658 179.257 177.584 0.025 0.000 1.157 308 A CA 1.043 53.092 52.037 0.019 0.000 0.670 308 A CB -0.236 18.766 19.000 0.004 0.000 0.804 308 A HN 0.865 nan 8.150 nan 0.000 0.453 309 E N -0.503 119.697 120.200 0.000 0.000 2.447 309 E HA -0.091 4.259 4.350 -0.000 0.000 0.195 309 E C 0.542 177.141 176.600 -0.002 0.000 1.028 309 E CA 0.342 56.726 56.400 -0.026 0.000 0.876 309 E CB 0.072 29.722 29.700 -0.084 0.000 0.885 309 E HN 0.479 nan 8.360 nan 0.000 0.500 310 D N 0.070 120.478 120.400 0.014 0.000 2.183 310 D HA -0.101 4.539 4.640 -0.000 0.000 0.203 310 D C 1.967 178.285 176.300 0.031 0.000 0.969 310 D CA 0.655 54.660 54.000 0.008 0.000 0.842 310 D CB 0.271 41.087 40.800 0.026 0.000 0.957 310 D HN 0.097 nan 8.370 nan 0.000 0.484 311 V N 0.692 120.651 119.914 0.075 0.000 2.358 311 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 311 V C 2.240 178.426 176.094 0.153 0.000 1.047 311 V CA 1.305 63.681 62.300 0.126 0.000 1.035 311 V CB -0.793 31.118 31.823 0.148 0.000 0.658 311 V HN 0.184 nan 8.190 nan 0.000 0.452 312 Y N 1.719 122.013 120.300 -0.010 0.000 2.128 312 Y HA -0.249 4.301 4.550 -0.000 0.000 0.284 312 Y C 2.611 178.445 175.900 -0.110 0.000 1.154 312 Y CA 2.145 60.221 58.100 -0.040 0.000 1.149 312 Y CB -0.109 38.305 38.460 -0.077 0.000 0.976 312 Y HN 0.277 nan 8.280 nan 0.000 0.505 313 N N 0.222 118.952 118.700 0.049 0.000 2.250 313 N HA -0.147 4.593 4.740 -0.000 0.000 0.181 313 N C 1.978 177.386 175.510 -0.169 0.000 1.017 313 N CA 1.059 53.941 53.050 -0.280 0.000 0.866 313 N CB -0.364 37.606 38.487 -0.862 0.000 0.985 313 N HN 0.412 nan 8.380 nan 0.000 0.429 314 L N 1.168 122.349 121.223 -0.071 0.000 2.046 314 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 314 L C 2.313 179.149 176.870 -0.057 0.000 1.077 314 L CA 1.057 55.877 54.840 -0.034 0.000 0.747 314 L CB -0.419 41.625 42.059 -0.024 0.000 0.896 314 L HN 0.093 nan 8.230 nan 0.000 0.432 315 A N 0.097 122.884 122.820 -0.055 0.000 1.892 315 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 315 A C 2.152 179.669 177.584 -0.112 0.000 1.188 315 A CA 1.790 53.780 52.037 -0.078 0.000 0.631 315 A CB -0.830 18.185 19.000 0.025 0.000 0.822 315 A HN 0.456 nan 8.150 nan 0.000 0.447 316 L N -0.805 120.337 121.223 -0.136 0.000 2.083 316 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 316 L C 2.494 179.331 176.870 -0.055 0.000 1.083 316 L CA 1.246 56.025 54.840 -0.102 0.000 0.752 316 L CB -0.447 41.573 42.059 -0.065 0.000 0.899 316 L HN 0.407 nan 8.230 nan 0.000 0.433 317 I N -0.845 119.713 120.570 -0.019 0.000 2.286 317 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 317 I C 2.461 178.545 176.117 -0.056 0.000 1.104 317 I CA 1.318 62.610 61.300 -0.013 0.000 1.397 317 I CB -0.429 37.637 38.000 0.110 0.000 1.072 317 I HN 0.248 nan 8.210 nan 0.000 0.417 318 T N 0.935 115.450 114.554 -0.066 0.000 2.708 318 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 318 T C 2.029 176.675 174.700 -0.091 0.000 1.037 318 T CA 1.464 63.510 62.100 -0.089 0.000 1.146 318 T CB -0.331 68.454 68.868 -0.137 0.000 0.865 318 T HN 0.455 nan 8.240 nan 0.000 0.435 319 A N 1.171 123.935 122.820 -0.093 0.000 2.015 319 A HA 0.281 4.601 4.320 -0.000 0.000 0.219 319 A C 2.560 180.100 177.584 -0.073 0.000 1.163 319 A CA 1.544 53.533 52.037 -0.080 0.000 0.646 319 A CB -0.846 18.109 19.000 -0.076 0.000 0.806 319 A HN 0.505 nan 8.150 nan 0.000 0.448 320 A N -0.523 122.246 122.820 -0.085 0.000 1.897 320 A HA -0.160 4.160 4.320 -0.000 0.000 0.215 320 A C 2.079 179.612 177.584 -0.086 0.000 1.181 320 A CA 1.408 53.386 52.037 -0.097 0.000 0.620 320 A CB -0.511 18.397 19.000 -0.152 0.000 0.821 320 A HN 0.610 nan 8.150 nan 0.000 0.443 321 Q N -0.556 119.196 119.800 -0.079 0.000 2.170 321 Q HA -0.123 4.217 4.340 -0.000 0.000 0.203 321 Q C 2.327 178.299 176.000 -0.046 0.000 0.976 321 Q CA 1.299 57.068 55.803 -0.056 0.000 0.858 321 Q CB -0.344 28.368 28.738 -0.044 0.000 0.907 321 Q HN 0.697 nan 8.270 nan 0.000 0.433 322 A N 0.781 123.570 122.820 -0.051 0.000 1.897 322 A HA 0.002 4.322 4.320 -0.000 0.000 0.215 322 A C 1.322 178.884 177.584 -0.037 0.000 1.181 322 A CA 0.284 52.295 52.037 -0.043 0.000 0.620 322 A CB -0.451 18.520 19.000 -0.049 0.000 0.821 322 A HN 0.193 nan 8.150 nan 0.000 0.443 323 L N 0.000 121.198 121.223 -0.042 0.000 2.949 323 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 323 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 323 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 323 L HN 0.000 nan 8.230 nan 0.000 0.502