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 1u15_1_D DATA FIRST_RESID 17 DATA SEQUENCE TDPIMEKLNS SIAYDQRLSE VDIQASIAYA KALEKAGILT KTELEKILSG DATA SEQUENCE LEKISEEWSK GVFVVKQSDE DIHTANERRL KELIGDIAGK LHTGRSRNEQ DATA SEQUENCE VVTDLKLFMK NSLSIISTHL LQLIKTLVER AAIEIDVILP GYTHLQKAQP DATA SEQUENCE IRWSQFLLSH AVALTRDSER LGEVKKRINV LPLGSGALAG NPLDIDREML DATA SEQUENCE RSELEFASIS LNSMDAISER DFVVEFLSVA TLLLIHLSKM AEDLIIYSTS DATA SEQUENCE EFGFLTLSDA FSTGSSLMPQ KKNPDSLELI RSKAGRVFGR LASILMVLKG DATA SEQUENCE LPSTYNKDLQ EDKEAVIDVV DTLTAVLQVA TGVISTLQIS KENMEKALTP DATA SEQUENCE EMLATDLALY LVRKGMPFRQ AHTASGKAVH LAETKGIAIN NLTLEDLKSI DATA SEQUENCE SPLFSSDVSQ VFNFVNSVEQ YTALGGTAKS SVTTQIEQLR ELMKKQKEQA 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 17 T HA 0.000 nan 4.350 nan 0.000 0.228 17 T C 0.000 174.707 174.700 0.011 0.000 1.109 17 T CA 0.000 62.107 62.100 0.011 0.000 1.349 17 T CB 0.000 68.874 68.868 0.009 0.000 0.612 18 D N 4.021 124.428 120.400 0.011 0.000 2.450 18 D HA 0.165 4.806 4.640 0.002 0.000 0.247 18 D C -0.908 175.399 176.300 0.012 0.000 1.162 18 D CA -1.499 52.507 54.000 0.010 0.000 0.879 18 D CB 1.282 42.088 40.800 0.010 0.000 1.163 18 D HN 0.046 nan 8.370 nan 0.000 0.472 19 P HA -0.206 nan 4.420 nan 0.000 0.215 19 P C 1.433 178.741 177.300 0.013 0.000 1.157 19 P CA 1.070 64.177 63.100 0.012 0.000 0.874 19 P CB 0.168 31.875 31.700 0.010 0.000 0.790 20 I N -0.924 119.654 120.570 0.013 0.000 2.179 20 I HA -0.204 3.967 4.170 0.002 0.000 0.242 20 I C 2.835 178.961 176.117 0.016 0.000 1.088 20 I CA 1.464 62.773 61.300 0.014 0.000 1.357 20 I CB -1.163 36.844 38.000 0.011 0.000 1.051 20 I HN -0.156 nan 8.210 nan 0.000 0.409 21 M N 0.095 119.705 119.600 0.015 0.000 2.143 21 M HA -0.258 4.223 4.480 0.002 0.000 0.258 21 M C 2.210 178.523 176.300 0.021 0.000 1.071 21 M CA 1.829 57.139 55.300 0.017 0.000 1.088 21 M CB -0.888 31.721 32.600 0.016 0.000 1.360 21 M HN 0.370 nan 8.290 nan 0.000 0.404 22 E N -0.424 119.788 120.200 0.020 0.000 2.274 22 E HA -0.123 4.229 4.350 0.002 0.000 0.194 22 E C 2.106 178.720 176.600 0.023 0.000 0.996 22 E CA 1.316 57.729 56.400 0.021 0.000 0.840 22 E CB -0.071 29.640 29.700 0.019 0.000 0.772 22 E HN 0.592 nan 8.360 nan 0.000 0.491 23 K N 1.017 121.431 120.400 0.024 0.000 2.288 23 K HA 0.009 4.330 4.320 0.002 0.000 0.201 23 K C 1.774 178.396 176.600 0.036 0.000 1.048 23 K CA 0.557 56.860 56.287 0.027 0.000 0.956 23 K CB -0.621 31.894 32.500 0.025 0.000 0.746 23 K HN 0.062 nan 8.250 nan 0.000 0.461 24 L N 0.662 121.905 121.223 0.035 0.000 2.599 24 L HA 0.046 4.388 4.340 0.002 0.000 0.230 24 L C 1.395 178.296 176.870 0.052 0.000 1.141 24 L CA 0.305 55.171 54.840 0.042 0.000 0.877 24 L CB 0.113 42.191 42.059 0.032 0.000 1.009 24 L HN 0.398 nan 8.230 nan 0.000 0.447 25 N N -1.425 117.301 118.700 0.043 0.000 2.397 25 N HA -0.020 4.721 4.740 0.002 0.000 0.190 25 N C 0.865 176.390 175.510 0.025 0.000 1.099 25 N CA 0.166 53.242 53.050 0.043 0.000 0.876 25 N CB 0.602 39.112 38.487 0.037 0.000 1.143 25 N HN -0.062 nan 8.380 nan 0.000 0.468 26 S N 1.422 117.131 115.700 0.014 0.000 2.858 26 S HA 0.051 4.522 4.470 0.002 0.000 0.328 26 S C 0.842 175.388 174.600 -0.090 0.000 1.149 26 S CA -0.139 58.049 58.200 -0.021 0.000 1.421 26 S CB -0.416 62.783 63.200 -0.002 0.000 1.461 26 S HN 0.132 nan 8.310 nan 0.000 0.587 27 S N 5.239 120.822 115.700 -0.194 0.000 2.548 27 S HA 0.091 4.562 4.470 0.002 0.000 0.215 27 S C 1.666 175.801 174.600 -0.775 0.000 0.976 27 S CA -0.452 57.392 58.200 -0.594 0.000 0.908 27 S CB -0.046 62.930 63.200 -0.374 0.000 0.781 27 S HN 0.799 nan 8.310 nan 0.000 0.519 28 I N 3.087 123.441 120.570 -0.360 0.000 2.248 28 I HA -0.269 3.903 4.170 0.002 0.000 0.248 28 I C 2.403 178.366 176.117 -0.255 0.000 1.107 28 I CA 1.469 62.620 61.300 -0.248 0.000 1.373 28 I CB -1.234 36.723 38.000 -0.072 0.000 1.055 28 I HN 0.296 nan 8.210 nan 0.000 0.418 29 A N 0.318 123.002 122.820 -0.227 0.000 1.997 29 A HA -0.272 4.049 4.320 0.002 0.000 0.221 29 A C 1.919 179.481 177.584 -0.037 0.000 1.172 29 A CA 2.508 54.497 52.037 -0.080 0.000 0.645 29 A CB -0.840 18.174 19.000 0.024 0.000 0.813 29 A HN 0.764 nan 8.150 nan 0.000 0.454 30 Y N -2.071 118.199 120.300 -0.049 0.000 2.572 30 Y HA 0.232 4.783 4.550 0.002 0.000 0.274 30 Y C 1.121 176.926 175.900 -0.157 0.000 1.135 30 Y CA -0.126 57.925 58.100 -0.083 0.000 1.230 30 Y CB -0.400 38.020 38.460 -0.066 0.000 1.293 30 Y HN 0.258 nan 8.280 nan 0.000 0.501 31 D N 1.113 121.275 120.400 -0.395 0.000 2.392 31 D HA -0.140 4.501 4.640 0.002 0.000 0.228 31 D C 1.074 177.138 176.300 -0.392 0.000 1.003 31 D CA 0.559 54.379 54.000 -0.299 0.000 0.917 31 D CB -0.339 40.265 40.800 -0.327 0.000 0.890 31 D HN 0.594 nan 8.370 nan 0.000 0.532 32 Q N -0.225 119.347 119.800 -0.380 0.000 2.291 32 Q HA -0.029 4.313 4.340 0.002 0.000 0.206 32 Q C 1.607 177.269 176.000 -0.564 0.000 0.976 32 Q CA 0.628 56.096 55.803 -0.559 0.000 0.875 32 Q CB 0.028 28.534 28.738 -0.386 0.000 0.927 32 Q HN 0.189 nan 8.270 nan 0.000 0.450 33 R N 0.330 120.604 120.500 -0.377 0.000 2.293 33 R HA -0.057 4.284 4.340 0.002 0.000 0.219 33 R C 1.429 177.512 176.300 -0.361 0.000 1.091 33 R CA 0.805 56.715 56.100 -0.316 0.000 1.004 33 R CB -0.118 29.982 30.300 -0.334 0.000 0.865 33 R HN 0.367 nan 8.270 nan 0.000 0.469 34 L N 0.495 121.452 121.223 -0.444 0.000 2.640 34 L HA 0.080 4.421 4.340 0.002 0.000 0.230 34 L C 2.062 178.679 176.870 -0.422 0.000 1.123 34 L CA 0.111 54.735 54.840 -0.360 0.000 0.900 34 L CB -0.231 41.621 42.059 -0.346 0.000 1.146 34 L HN 0.088 nan 8.230 nan 0.000 0.484 35 S N 0.814 116.124 115.700 -0.650 0.000 2.392 35 S HA -0.302 4.169 4.470 0.002 0.000 0.225 35 S C 1.821 176.125 174.600 -0.493 0.000 1.041 35 S CA 1.767 59.419 58.200 -0.914 0.000 1.100 35 S CB -0.368 61.703 63.200 -1.882 0.000 1.029 35 S HN 0.413 nan 8.310 nan 0.000 0.424 36 E N 1.523 121.518 120.200 -0.342 0.000 2.085 36 E HA -0.127 4.224 4.350 0.002 0.000 0.194 36 E C 2.143 178.695 176.600 -0.080 0.000 0.994 36 E CA 1.768 58.089 56.400 -0.132 0.000 0.801 36 E CB -0.697 28.964 29.700 -0.066 0.000 0.743 36 E HN 0.637 nan 8.360 nan 0.000 0.453 37 V N -0.879 118.989 119.914 -0.077 0.000 2.453 37 V HA -0.157 3.964 4.120 0.002 0.000 0.247 37 V C 2.102 178.181 176.094 -0.026 0.000 1.048 37 V CA 2.239 64.526 62.300 -0.022 0.000 1.049 37 V CB -0.908 30.930 31.823 0.026 0.000 0.672 37 V HN 0.252 nan 8.190 nan 0.000 0.457 38 D N 0.385 120.733 120.400 -0.087 0.000 2.104 38 D HA -0.199 4.442 4.640 0.002 0.000 0.194 38 D C 2.043 178.326 176.300 -0.027 0.000 0.994 38 D CA 1.987 55.945 54.000 -0.069 0.000 0.830 38 D CB -0.143 40.547 40.800 -0.184 0.000 0.959 38 D HN 0.359 nan 8.370 nan 0.000 0.452 39 I N 0.654 121.202 120.570 -0.035 0.000 2.208 39 I HA -0.207 3.964 4.170 0.002 0.000 0.245 39 I C 2.237 178.372 176.117 0.031 0.000 1.097 39 I CA 1.181 62.490 61.300 0.014 0.000 1.363 39 I CB -1.066 36.957 38.000 0.038 0.000 1.051 39 I HN 0.294 nan 8.210 nan 0.000 0.413 40 Q N 0.447 120.262 119.800 0.025 0.000 2.124 40 Q HA -0.088 4.253 4.340 0.002 0.000 0.202 40 Q C 2.397 178.435 176.000 0.063 0.000 0.977 40 Q CA 1.665 57.493 55.803 0.041 0.000 0.850 40 Q CB -0.548 28.209 28.738 0.032 0.000 0.901 40 Q HN 0.536 nan 8.270 nan 0.000 0.429 41 A N 0.416 123.273 122.820 0.062 0.000 1.933 41 A HA -0.139 4.182 4.320 0.002 0.000 0.218 41 A C 2.457 180.092 177.584 0.086 0.000 1.175 41 A CA 1.806 53.889 52.037 0.077 0.000 0.628 41 A CB -0.408 18.625 19.000 0.054 0.000 0.814 41 A HN 0.311 nan 8.150 nan 0.000 0.444 42 S N -0.388 115.352 115.700 0.067 0.000 2.357 42 S HA -0.003 4.469 4.470 0.002 0.000 0.221 42 S C 1.786 176.453 174.600 0.112 0.000 1.031 42 S CA 1.028 59.282 58.200 0.089 0.000 0.982 42 S CB -0.418 62.810 63.200 0.047 0.000 0.853 42 S HN 0.522 nan 8.310 nan 0.000 0.458 43 I N 1.704 122.322 120.570 0.080 0.000 2.315 43 I HA -0.278 3.893 4.170 0.002 0.000 0.251 43 I C 2.482 178.643 176.117 0.074 0.000 1.125 43 I CA 1.206 62.547 61.300 0.069 0.000 1.392 43 I CB -0.345 37.687 38.000 0.054 0.000 1.065 43 I HN 0.285 nan 8.210 nan 0.000 0.424 44 A N -0.665 122.211 122.820 0.094 0.000 1.975 44 A HA -0.208 4.113 4.320 0.002 0.000 0.215 44 A C 2.149 179.803 177.584 0.115 0.000 1.170 44 A CA 0.805 52.898 52.037 0.094 0.000 0.656 44 A CB -0.623 18.441 19.000 0.106 0.000 0.821 44 A HN 0.464 nan 8.150 nan 0.000 0.449 45 Y N 0.485 120.796 120.300 0.018 0.000 2.286 45 Y HA 0.108 4.660 4.550 0.002 0.000 0.293 45 Y C 2.557 178.467 175.900 0.016 0.000 1.124 45 Y CA 0.630 58.738 58.100 0.015 0.000 1.178 45 Y CB -0.360 38.109 38.460 0.016 0.000 1.010 45 Y HN 0.312 nan 8.280 nan 0.000 0.536 46 A N 0.721 123.592 122.820 0.085 0.000 1.835 46 A HA -0.227 4.094 4.320 0.002 0.000 0.215 46 A C 2.228 179.784 177.584 -0.047 0.000 1.199 46 A CA 2.159 54.205 52.037 0.015 0.000 0.615 46 A CB -0.679 18.352 19.000 0.053 0.000 0.838 46 A HN 0.456 nan 8.150 nan 0.000 0.444 47 K N -0.376 120.014 120.400 -0.016 0.000 2.127 47 K HA -0.198 4.123 4.320 0.002 0.000 0.208 47 K C 2.190 178.753 176.600 -0.063 0.000 1.047 47 K CA 1.381 57.652 56.287 -0.026 0.000 0.927 47 K CB -0.372 32.127 32.500 -0.003 0.000 0.716 47 K HN 0.487 nan 8.250 nan 0.000 0.450 48 A N 1.175 123.933 122.820 -0.103 0.000 1.968 48 A HA -0.051 4.270 4.320 0.002 0.000 0.217 48 A C 2.083 179.539 177.584 -0.213 0.000 1.169 48 A CA 0.828 52.776 52.037 -0.149 0.000 0.638 48 A CB -0.386 18.508 19.000 -0.177 0.000 0.812 48 A HN 0.147 nan 8.150 nan 0.000 0.446 49 L N -0.559 120.491 121.223 -0.288 0.000 2.083 49 L HA -0.176 4.165 4.340 0.002 0.000 0.209 49 L C 2.786 179.579 176.870 -0.128 0.000 1.083 49 L CA 1.645 56.329 54.840 -0.261 0.000 0.752 49 L CB -0.390 41.524 42.059 -0.241 0.000 0.899 49 L HN 0.526 nan 8.230 nan 0.000 0.433 50 E N 0.972 121.118 120.200 -0.089 0.000 2.038 50 E HA -0.296 4.055 4.350 0.002 0.000 0.195 50 E C 2.105 178.675 176.600 -0.050 0.000 1.000 50 E CA 1.596 57.965 56.400 -0.052 0.000 0.803 50 E CB -0.004 29.675 29.700 -0.035 0.000 0.750 50 E HN 0.329 nan 8.360 nan 0.000 0.448 51 K N -0.019 120.347 120.400 -0.056 0.000 2.074 51 K HA -0.150 4.171 4.320 0.002 0.000 0.209 51 K C 2.052 178.623 176.600 -0.049 0.000 1.048 51 K CA 1.367 57.627 56.287 -0.046 0.000 0.926 51 K CB -0.217 32.255 32.500 -0.047 0.000 0.713 51 K HN 0.139 nan 8.250 nan 0.000 0.444 52 A N -0.329 122.450 122.820 -0.068 0.000 2.019 52 A HA -0.019 4.302 4.320 0.002 0.000 0.219 52 A C 1.702 179.261 177.584 -0.043 0.000 1.164 52 A CA 1.938 53.938 52.037 -0.061 0.000 0.644 52 A CB -0.512 18.436 19.000 -0.087 0.000 0.805 52 A HN 0.634 nan 8.150 nan 0.000 0.449 53 G N -1.490 107.285 108.800 -0.041 0.000 2.278 53 G HA2 -0.220 3.742 3.960 0.002 0.000 0.210 53 G HA3 -0.220 3.742 3.960 0.002 0.000 0.210 53 G C 0.815 175.701 174.900 -0.024 0.000 1.000 53 G CA 0.232 45.315 45.100 -0.027 0.000 0.635 53 G HN 0.305 nan 8.290 nan 0.000 0.495 54 I N 1.051 121.602 120.570 -0.031 0.000 2.423 54 I HA 0.086 4.257 4.170 0.002 0.000 0.254 54 I C 1.414 177.523 176.117 -0.013 0.000 1.151 54 I CA 1.349 62.637 61.300 -0.020 0.000 1.421 54 I CB -0.947 37.037 38.000 -0.026 0.000 1.079 54 I HN 0.248 nan 8.210 nan 0.000 0.431 55 L N -0.162 121.048 121.223 -0.020 0.000 2.323 55 L HA 0.354 4.696 4.340 0.002 0.000 0.265 55 L C 0.405 177.268 176.870 -0.011 0.000 1.012 55 L CA -0.589 54.244 54.840 -0.011 0.000 0.820 55 L CB 2.160 44.211 42.059 -0.014 0.000 1.334 55 L HN 0.025 nan 8.230 nan 0.000 0.427 56 T N -2.998 111.553 114.554 -0.005 0.000 2.943 56 T HA 0.308 4.659 4.350 0.002 0.000 0.284 56 T C 0.732 175.430 174.700 -0.004 0.000 1.015 56 T CA -0.788 61.310 62.100 -0.004 0.000 1.042 56 T CB 1.665 70.532 68.868 -0.001 0.000 1.055 56 T HN 0.551 nan 8.240 nan 0.000 0.500 57 K N 0.403 120.801 120.400 -0.004 0.000 2.211 57 K HA -0.094 4.228 4.320 0.002 0.000 0.204 57 K C 2.157 178.758 176.600 0.001 0.000 1.047 57 K CA 1.684 57.970 56.287 -0.003 0.000 0.935 57 K CB -0.420 32.079 32.500 -0.003 0.000 0.728 57 K HN 0.672 nan 8.250 nan 0.000 0.452 58 T N 0.764 115.318 114.554 0.001 0.000 2.851 58 T HA -0.071 4.280 4.350 0.002 0.000 0.262 58 T C 1.565 176.268 174.700 0.006 0.000 1.043 58 T CA 0.915 63.017 62.100 0.004 0.000 1.140 58 T CB -0.022 68.848 68.868 0.003 0.000 0.872 58 T HN 0.289 nan 8.240 nan 0.000 0.446 59 E N 0.710 120.913 120.200 0.006 0.000 2.051 59 E HA -0.107 4.244 4.350 0.002 0.000 0.192 59 E C 2.127 178.734 176.600 0.011 0.000 0.991 59 E CA 0.861 57.266 56.400 0.009 0.000 0.799 59 E CB -0.264 29.441 29.700 0.008 0.000 0.748 59 E HN 0.199 nan 8.360 nan 0.000 0.449 60 L N 1.793 123.020 121.223 0.007 0.000 1.990 60 L HA -0.256 4.085 4.340 0.002 0.000 0.213 60 L C 1.942 178.819 176.870 0.012 0.000 1.072 60 L CA 1.954 56.799 54.840 0.008 0.000 0.755 60 L CB -0.351 41.709 42.059 0.001 0.000 0.889 60 L HN 0.079 nan 8.230 nan 0.000 0.432 61 E N -0.516 119.690 120.200 0.010 0.000 2.097 61 E HA -0.321 4.031 4.350 0.002 0.000 0.196 61 E C 2.191 178.800 176.600 0.014 0.000 1.000 61 E CA 1.690 58.097 56.400 0.011 0.000 0.804 61 E CB -0.201 29.504 29.700 0.009 0.000 0.740 61 E HN 0.506 nan 8.360 nan 0.000 0.454 62 K N 0.971 121.379 120.400 0.014 0.000 2.002 62 K HA -0.162 4.159 4.320 0.002 0.000 0.209 62 K C 2.152 178.765 176.600 0.021 0.000 1.048 62 K CA 1.238 57.535 56.287 0.016 0.000 0.930 62 K CB -0.128 32.381 32.500 0.014 0.000 0.714 62 K HN 0.033 nan 8.250 nan 0.000 0.438 63 I N 1.309 121.894 120.570 0.024 0.000 2.127 63 I HA -0.340 3.831 4.170 0.002 0.000 0.241 63 I C 2.187 178.325 176.117 0.034 0.000 1.075 63 I CA 1.360 62.679 61.300 0.031 0.000 1.334 63 I CB -0.295 37.726 38.000 0.035 0.000 1.040 63 I HN 0.256 nan 8.210 nan 0.000 0.405 64 L N -0.176 121.066 121.223 0.031 0.000 2.127 64 L HA -0.216 4.126 4.340 0.002 0.000 0.211 64 L C 2.629 179.518 176.870 0.033 0.000 1.089 64 L CA 1.127 55.987 54.840 0.033 0.000 0.757 64 L CB -0.755 41.320 42.059 0.027 0.000 0.899 64 L HN 0.223 nan 8.230 nan 0.000 0.434 65 S N 0.271 115.987 115.700 0.027 0.000 2.368 65 S HA -0.116 4.355 4.470 0.002 0.000 0.225 65 S C 2.054 176.673 174.600 0.031 0.000 1.030 65 S CA 1.241 59.456 58.200 0.025 0.000 0.999 65 S CB -0.550 62.661 63.200 0.019 0.000 0.844 65 S HN 0.617 nan 8.310 nan 0.000 0.459 66 G N 1.979 110.799 108.800 0.034 0.000 2.434 66 G HA2 -0.108 3.853 3.960 0.002 0.000 0.214 66 G HA3 -0.108 3.853 3.960 0.002 0.000 0.214 66 G C 1.339 176.272 174.900 0.056 0.000 1.202 66 G CA 0.661 45.785 45.100 0.040 0.000 0.788 66 G HN 0.407 nan 8.290 nan 0.000 0.539 67 L N 0.141 121.400 121.223 0.059 0.000 1.978 67 L HA -0.174 4.167 4.340 0.002 0.000 0.218 67 L C 2.763 179.678 176.870 0.076 0.000 1.075 67 L CA 1.761 56.644 54.840 0.072 0.000 0.767 67 L CB -0.545 41.551 42.059 0.063 0.000 0.890 67 L HN 0.198 nan 8.230 nan 0.000 0.434 68 E N -0.184 120.052 120.200 0.059 0.000 2.393 68 E HA -0.224 4.127 4.350 0.002 0.000 0.201 68 E C 1.965 178.600 176.600 0.059 0.000 1.025 68 E CA 1.167 57.600 56.400 0.055 0.000 0.856 68 E CB 0.060 29.785 29.700 0.041 0.000 0.771 68 E HN 0.267 nan 8.360 nan 0.000 0.526 69 K N -0.948 119.488 120.400 0.060 0.000 2.214 69 K HA 0.179 4.500 4.320 0.002 0.000 0.201 69 K C 1.824 178.471 176.600 0.078 0.000 1.049 69 K CA 0.381 56.700 56.287 0.054 0.000 0.978 69 K CB 0.132 32.654 32.500 0.035 0.000 0.842 69 K HN 0.064 nan 8.250 nan 0.000 0.474 70 I N 0.705 121.338 120.570 0.106 0.000 2.208 70 I HA -0.311 3.860 4.170 0.002 0.000 0.245 70 I C 2.386 178.640 176.117 0.228 0.000 1.097 70 I CA 1.218 62.619 61.300 0.168 0.000 1.363 70 I CB -0.414 37.706 38.000 0.200 0.000 1.051 70 I HN 0.214 nan 8.210 nan 0.000 0.413 71 S N 0.514 116.332 115.700 0.198 0.000 2.383 71 S HA -0.214 4.257 4.470 0.002 0.000 0.229 71 S C 1.959 176.679 174.600 0.199 0.000 1.030 71 S CA 1.479 59.804 58.200 0.207 0.000 1.002 71 S CB -0.197 63.075 63.200 0.119 0.000 0.829 71 S HN 0.384 nan 8.310 nan 0.000 0.467 72 E N 0.938 121.220 120.200 0.138 0.000 2.072 72 E HA -0.084 4.267 4.350 0.002 0.000 0.190 72 E C 2.106 178.774 176.600 0.113 0.000 0.982 72 E CA 1.042 57.507 56.400 0.107 0.000 0.803 72 E CB -0.403 29.337 29.700 0.066 0.000 0.755 72 E HN 0.742 nan 8.360 nan 0.000 0.453 73 E N -0.397 119.855 120.200 0.087 0.000 2.267 73 E HA -0.193 4.158 4.350 0.002 0.000 0.197 73 E C 1.770 178.410 176.600 0.067 0.000 0.998 73 E CA 0.867 57.283 56.400 0.027 0.000 0.830 73 E CB -0.154 29.522 29.700 -0.039 0.000 0.751 73 E HN 0.396 nan 8.360 nan 0.000 0.491 74 W N 0.613 121.984 121.300 0.119 0.000 2.526 74 W HA -0.048 4.613 4.660 0.002 0.000 0.294 74 W C 2.362 178.905 176.519 0.040 0.000 1.181 74 W CA 0.724 58.106 57.345 0.062 0.000 1.373 74 W CB 0.061 29.496 29.460 -0.042 0.000 1.112 74 W HN -0.073 nan 8.180 nan 0.000 0.545 75 S N 0.233 116.100 115.700 0.277 0.000 2.851 75 S HA 0.124 4.595 4.470 0.002 0.000 0.227 75 S C 0.680 175.352 174.600 0.120 0.000 0.958 75 S CA 0.353 58.651 58.200 0.162 0.000 0.990 75 S CB -0.487 62.785 63.200 0.120 0.000 0.790 75 S HN 0.308 nan 8.310 nan 0.000 0.509 76 K N -0.778 119.698 120.400 0.126 0.000 2.618 76 K HA 0.300 4.622 4.320 0.002 0.000 0.205 76 K C 0.992 177.641 176.600 0.081 0.000 1.445 76 K CA 0.256 56.593 56.287 0.083 0.000 1.034 76 K CB 0.699 33.234 32.500 0.058 0.000 1.209 76 K HN 0.319 nan 8.250 nan 0.000 0.627 77 G N 1.152 110.026 108.800 0.124 0.000 2.189 77 G HA2 -0.291 3.671 3.960 0.002 0.000 0.267 77 G HA3 -0.291 3.671 3.960 0.002 0.000 0.267 77 G C 0.778 175.714 174.900 0.061 0.000 0.975 77 G CA 0.735 45.907 45.100 0.121 0.000 0.644 77 G HN 0.114 nan 8.290 nan 0.000 0.537 78 V N -0.003 119.922 119.914 0.018 0.000 2.951 78 V HA 0.222 4.343 4.120 0.002 0.000 0.255 78 V C 1.551 177.553 176.094 -0.153 0.000 1.088 78 V CA 0.793 63.060 62.300 -0.054 0.000 1.109 78 V CB -0.458 31.329 31.823 -0.059 0.000 0.724 78 V HN 0.483 nan 8.190 nan 0.000 0.471 79 F N 2.280 122.003 119.950 -0.377 0.000 2.408 79 F HA 0.040 4.568 4.527 0.002 0.000 0.361 79 F C 0.451 175.937 175.800 -0.524 0.000 1.108 79 F CA 0.187 57.778 58.000 -0.681 0.000 0.982 79 F CB -0.060 37.947 39.000 -1.656 0.000 0.980 79 F HN -0.140 nan 8.300 nan 0.000 0.557 80 V N 7.327 126.823 119.914 -0.696 0.000 2.655 80 V HA 0.041 4.163 4.120 0.002 0.000 0.300 80 V C 0.502 176.331 176.094 -0.441 0.000 1.044 80 V CA -0.428 61.615 62.300 -0.429 0.000 1.095 80 V CB 0.747 32.363 31.823 -0.345 0.000 0.952 80 V HN 0.521 nan 8.190 nan 0.000 0.485 81 V N 4.811 124.670 119.914 -0.092 0.000 3.369 81 V HA 0.601 4.722 4.120 0.002 0.000 0.309 81 V C 0.034 176.132 176.094 0.006 0.000 1.069 81 V CA -0.972 61.373 62.300 0.077 0.000 1.042 81 V CB 1.333 33.253 31.823 0.162 0.000 1.192 81 V HN 0.816 nan 8.190 nan 0.000 0.447 82 K N 0.504 120.938 120.400 0.056 0.000 2.550 82 K HA 0.283 4.604 4.320 0.002 0.000 0.252 82 K C -0.803 175.820 176.600 0.038 0.000 0.943 82 K CA -0.679 55.622 56.287 0.024 0.000 0.806 82 K CB 2.120 34.624 32.500 0.007 0.000 1.289 82 K HN 0.467 nan 8.250 nan 0.000 0.435 83 Q N 1.018 120.832 119.800 0.023 0.000 2.319 83 Q HA 0.060 4.401 4.340 0.002 0.000 0.217 83 Q C 0.169 176.182 176.000 0.022 0.000 0.924 83 Q CA 0.533 56.350 55.803 0.023 0.000 0.964 83 Q CB -0.018 28.730 28.738 0.016 0.000 1.025 83 Q HN 0.491 nan 8.270 nan 0.000 0.465 84 S N -0.652 115.065 115.700 0.029 0.000 2.663 84 S HA 0.060 4.531 4.470 0.002 0.000 0.247 84 S C 0.112 174.737 174.600 0.041 0.000 1.074 84 S CA -0.365 57.852 58.200 0.029 0.000 0.955 84 S CB 0.756 63.970 63.200 0.023 0.000 0.901 84 S HN 0.323 nan 8.310 nan 0.000 0.505 85 D N 2.927 123.361 120.400 0.056 0.000 2.359 85 D HA 0.211 4.853 4.640 0.002 0.000 0.250 85 D C 0.434 176.763 176.300 0.049 0.000 1.264 85 D CA 0.182 54.226 54.000 0.073 0.000 0.911 85 D CB 1.232 42.106 40.800 0.123 0.000 1.056 85 D HN 0.286 nan 8.370 nan 0.000 0.499 86 E N 1.289 121.511 120.200 0.038 0.000 2.028 86 E HA -0.081 4.270 4.350 0.002 0.000 0.190 86 E C 0.634 177.227 176.600 -0.011 0.000 0.984 86 E CA 0.951 57.361 56.400 0.017 0.000 0.800 86 E CB 0.190 29.905 29.700 0.024 0.000 0.758 86 E HN 0.582 nan 8.360 nan 0.000 0.448 87 D N -0.583 119.824 120.400 0.011 0.000 2.423 87 D HA 0.081 4.722 4.640 0.002 0.000 0.235 87 D C 0.913 177.187 176.300 -0.043 0.000 1.011 87 D CA -0.680 53.308 54.000 -0.020 0.000 0.963 87 D CB 1.852 42.703 40.800 0.084 0.000 1.349 87 D HN -0.096 nan 8.370 nan 0.000 0.508 88 I N 0.882 121.334 120.570 -0.197 0.000 2.315 88 I HA -0.304 3.867 4.170 0.002 0.000 0.251 88 I C 1.728 177.672 176.117 -0.289 0.000 1.125 88 I CA 1.869 62.982 61.300 -0.312 0.000 1.392 88 I CB -0.651 37.022 38.000 -0.546 0.000 1.065 88 I HN 0.432 nan 8.210 nan 0.000 0.424 89 H N -1.014 118.008 119.070 -0.079 0.000 2.299 89 H HA -0.069 4.489 4.556 0.002 0.000 0.302 89 H C 2.246 177.561 175.328 -0.022 0.000 1.078 89 H CA 1.940 57.949 56.048 -0.065 0.000 1.323 89 H CB -1.087 28.632 29.762 -0.073 0.000 1.381 89 H HN 0.193 nan 8.280 nan 0.000 0.498 90 T N 0.536 115.173 114.554 0.138 0.000 2.737 90 T HA -0.220 4.131 4.350 0.002 0.000 0.269 90 T C 2.290 177.061 174.700 0.118 0.000 1.040 90 T CA 1.225 63.386 62.100 0.103 0.000 1.142 90 T CB -0.494 68.427 68.868 0.089 0.000 0.861 90 T HN 0.518 nan 8.240 nan 0.000 0.456 91 A N 2.172 125.070 122.820 0.130 0.000 1.858 91 A HA -0.140 4.182 4.320 0.002 0.000 0.216 91 A C 2.292 180.057 177.584 0.302 0.000 1.190 91 A CA 1.501 53.686 52.037 0.246 0.000 0.617 91 A CB -0.650 18.505 19.000 0.259 0.000 0.827 91 A HN 0.394 nan 8.150 nan 0.000 0.443 92 N N -0.160 118.631 118.700 0.151 0.000 2.166 92 N HA -0.142 4.600 4.740 0.002 0.000 0.186 92 N C 1.714 177.316 175.510 0.154 0.000 1.019 92 N CA 1.468 54.614 53.050 0.160 0.000 0.856 92 N CB -0.342 38.183 38.487 0.063 0.000 0.993 92 N HN 0.654 nan 8.380 nan 0.000 0.426 93 E N 0.709 120.969 120.200 0.100 0.000 2.028 93 E HA -0.152 4.199 4.350 0.002 0.000 0.191 93 E C 2.066 178.719 176.600 0.088 0.000 0.988 93 E CA 0.523 56.962 56.400 0.064 0.000 0.799 93 E CB -0.046 29.669 29.700 0.025 0.000 0.755 93 E HN 0.267 nan 8.360 nan 0.000 0.447 94 R N 1.039 121.604 120.500 0.108 0.000 2.133 94 R HA -0.248 4.093 4.340 0.002 0.000 0.245 94 R C 2.295 178.640 176.300 0.076 0.000 1.137 94 R CA 2.024 58.177 56.100 0.088 0.000 0.947 94 R CB -0.157 30.203 30.300 0.100 0.000 0.865 94 R HN -0.098 nan 8.270 nan 0.000 0.437 95 R N 0.295 120.875 120.500 0.134 0.000 2.237 95 R HA -0.064 4.277 4.340 0.002 0.000 0.219 95 R C 2.002 178.344 176.300 0.070 0.000 1.080 95 R CA 0.832 56.980 56.100 0.079 0.000 0.995 95 R CB -0.381 30.035 30.300 0.194 0.000 0.875 95 R HN 0.351 nan 8.270 nan 0.000 0.462 96 L N 0.255 121.530 121.223 0.087 0.000 2.127 96 L HA 0.064 4.405 4.340 0.002 0.000 0.203 96 L C 2.046 178.940 176.870 0.039 0.000 1.080 96 L CA 1.700 56.578 54.840 0.063 0.000 0.768 96 L CB -0.450 41.647 42.059 0.063 0.000 0.924 96 L HN 0.086 nan 8.230 nan 0.000 0.444 97 K N -0.194 120.229 120.400 0.038 0.000 2.063 97 K HA -0.219 4.102 4.320 0.002 0.000 0.208 97 K C 1.805 178.413 176.600 0.014 0.000 1.048 97 K CA 2.028 58.331 56.287 0.027 0.000 0.928 97 K CB -0.095 32.423 32.500 0.030 0.000 0.713 97 K HN 0.507 nan 8.250 nan 0.000 0.442 98 E N 0.327 120.530 120.200 0.005 0.000 2.204 98 E HA -0.163 4.188 4.350 0.002 0.000 0.194 98 E C 2.038 178.630 176.600 -0.014 0.000 0.989 98 E CA 0.825 57.216 56.400 -0.014 0.000 0.824 98 E CB 0.013 29.690 29.700 -0.038 0.000 0.756 98 E HN 0.325 nan 8.360 nan 0.000 0.477 99 L N 0.461 121.681 121.223 -0.004 0.000 2.209 99 L HA 0.045 4.386 4.340 0.002 0.000 0.207 99 L C 2.259 179.132 176.870 0.004 0.000 1.094 99 L CA 0.729 55.568 54.840 -0.002 0.000 0.790 99 L CB 0.099 42.163 42.059 0.007 0.000 0.932 99 L HN 0.228 nan 8.230 nan 0.000 0.447 100 I N -5.260 115.317 120.570 0.011 0.000 4.439 100 I HA 0.538 4.709 4.170 0.002 0.000 0.331 100 I C 0.838 176.962 176.117 0.012 0.000 1.345 100 I CA 0.087 61.395 61.300 0.012 0.000 1.193 100 I CB 0.538 38.549 38.000 0.019 0.000 1.221 100 I HN 0.107 nan 8.210 nan 0.000 0.429 101 G N 2.073 110.881 108.800 0.012 0.000 2.548 101 G HA2 -0.223 3.738 3.960 0.002 0.000 0.208 101 G HA3 -0.223 3.738 3.960 0.002 0.000 0.208 101 G C -0.244 174.667 174.900 0.018 0.000 1.308 101 G CA 0.121 45.228 45.100 0.012 0.000 0.924 101 G HN 0.193 nan 8.290 nan 0.000 0.540 102 D N -0.305 120.106 120.400 0.017 0.000 2.384 102 D HA -0.059 4.582 4.640 0.002 0.000 0.222 102 D C 2.319 178.635 176.300 0.026 0.000 0.976 102 D CA 1.048 55.061 54.000 0.022 0.000 0.915 102 D CB 0.142 40.953 40.800 0.018 0.000 0.896 102 D HN 0.368 nan 8.370 nan 0.000 0.523 103 I N 0.916 121.501 120.570 0.024 0.000 2.546 103 I HA -0.138 4.034 4.170 0.002 0.000 0.255 103 I C 2.115 178.253 176.117 0.036 0.000 1.163 103 I CA 0.650 61.966 61.300 0.027 0.000 1.457 103 I CB -0.187 37.826 38.000 0.022 0.000 1.092 103 I HN -0.118 nan 8.210 nan 0.000 0.434 104 A N 0.764 123.606 122.820 0.037 0.000 1.892 104 A HA -0.157 4.164 4.320 0.002 0.000 0.218 104 A C 2.525 180.143 177.584 0.057 0.000 1.188 104 A CA 1.899 53.962 52.037 0.044 0.000 0.631 104 A CB -1.895 17.129 19.000 0.040 0.000 0.822 104 A HN 0.504 nan 8.150 nan 0.000 0.447 105 G N -0.205 108.631 108.800 0.059 0.000 2.606 105 G HA2 -0.385 3.576 3.960 0.002 0.000 0.221 105 G HA3 -0.385 3.576 3.960 0.002 0.000 0.221 105 G C 1.612 176.573 174.900 0.100 0.000 1.152 105 G CA 1.477 46.624 45.100 0.080 0.000 0.765 105 G HN 0.622 nan 8.290 nan 0.000 0.595 106 K N -0.398 120.049 120.400 0.078 0.000 2.218 106 K HA -0.066 4.256 4.320 0.002 0.000 0.205 106 K C 2.283 178.955 176.600 0.120 0.000 1.046 106 K CA 0.885 57.222 56.287 0.082 0.000 0.933 106 K CB -0.239 32.294 32.500 0.054 0.000 0.728 106 K HN 0.328 nan 8.250 nan 0.000 0.454 107 L N 0.162 121.458 121.223 0.122 0.000 2.265 107 L HA -0.162 4.180 4.340 0.002 0.000 0.215 107 L C 1.540 178.558 176.870 0.246 0.000 1.117 107 L CA 1.809 56.744 54.840 0.158 0.000 0.782 107 L CB -0.344 41.773 42.059 0.097 0.000 0.914 107 L HN 0.234 nan 8.230 nan 0.000 0.441 108 H N -1.607 117.522 119.070 0.099 0.000 2.529 108 H HA 0.151 4.708 4.556 0.002 0.000 0.277 108 H C -0.063 175.316 175.328 0.086 0.000 1.004 108 H CA -0.123 55.961 56.048 0.060 0.000 1.167 108 H CB 0.162 29.933 29.762 0.014 0.000 1.445 108 H HN 0.244 nan 8.280 nan 0.000 0.554 109 T N 0.219 114.921 114.554 0.246 0.000 2.831 109 T HA 0.064 4.415 4.350 0.002 0.000 0.291 109 T C 1.347 176.176 174.700 0.214 0.000 0.981 109 T CA 0.819 63.016 62.100 0.162 0.000 1.174 109 T CB 0.487 69.427 68.868 0.120 0.000 0.929 109 T HN 0.664 nan 8.240 nan 0.000 0.532 110 G N 3.142 112.000 108.800 0.097 0.000 2.220 110 G HA2 -0.326 3.635 3.960 0.002 0.000 0.269 110 G HA3 -0.326 3.635 3.960 0.002 0.000 0.269 110 G C 0.318 175.264 174.900 0.077 0.000 0.977 110 G CA 0.529 45.688 45.100 0.099 0.000 0.634 110 G HN 0.824 nan 8.290 nan 0.000 0.539 111 R N 0.573 121.090 120.500 0.029 0.000 2.410 111 R HA 0.575 4.917 4.340 0.002 0.000 0.288 111 R C -0.247 175.954 176.300 -0.165 0.000 1.051 111 R CA 0.381 56.380 56.100 -0.168 0.000 1.021 111 R CB 0.881 30.984 30.300 -0.329 0.000 1.032 111 R HN 0.218 nan 8.270 nan 0.000 0.481 112 S N 1.876 117.480 115.700 -0.160 0.000 2.502 112 S HA 0.218 4.689 4.470 0.002 0.000 0.304 112 S C 0.702 175.214 174.600 -0.147 0.000 1.097 112 S CA -0.801 57.300 58.200 -0.166 0.000 1.045 112 S CB 1.628 64.728 63.200 -0.166 0.000 1.019 112 S HN 0.804 nan 8.310 nan 0.000 0.481 113 R N 3.854 124.271 120.500 -0.139 0.000 2.249 113 R HA -0.057 4.284 4.340 0.002 0.000 0.230 113 R C 1.559 177.683 176.300 -0.294 0.000 1.121 113 R CA 2.071 58.043 56.100 -0.214 0.000 0.997 113 R CB -0.360 29.814 30.300 -0.211 0.000 0.867 113 R HN 0.792 nan 8.270 nan 0.000 0.465 114 N N -0.084 118.424 118.700 -0.319 0.000 2.188 114 N HA -0.190 4.552 4.740 0.002 0.000 0.184 114 N C 1.361 176.770 175.510 -0.170 0.000 1.018 114 N CA 1.378 54.217 53.050 -0.352 0.000 0.858 114 N CB 0.015 38.254 38.487 -0.414 0.000 0.989 114 N HN 0.494 nan 8.380 nan 0.000 0.426 115 E N 1.045 121.152 120.200 -0.155 0.000 2.299 115 E HA -0.122 4.230 4.350 0.002 0.000 0.193 115 E C 1.499 178.032 176.600 -0.112 0.000 0.998 115 E CA 0.510 56.841 56.400 -0.115 0.000 0.851 115 E CB -0.111 29.515 29.700 -0.122 0.000 0.795 115 E HN 0.419 nan 8.360 nan 0.000 0.492 116 Q N 1.209 120.921 119.800 -0.147 0.000 2.079 116 Q HA -0.121 4.220 4.340 0.002 0.000 0.200 116 Q C 2.650 178.635 176.000 -0.025 0.000 0.974 116 Q CA 2.184 57.920 55.803 -0.112 0.000 0.840 116 Q CB -0.215 28.404 28.738 -0.199 0.000 0.898 116 Q HN 0.402 nan 8.270 nan 0.000 0.430 117 V N -1.336 118.533 119.914 -0.074 0.000 2.407 117 V HA -0.183 3.939 4.120 0.002 0.000 0.248 117 V C 2.245 178.408 176.094 0.115 0.000 1.055 117 V CA 1.650 63.989 62.300 0.065 0.000 1.049 117 V CB -1.305 30.550 31.823 0.054 0.000 0.662 117 V HN 0.282 nan 8.190 nan 0.000 0.455 118 V N -1.318 118.645 119.914 0.082 0.000 2.453 118 V HA -0.129 3.993 4.120 0.002 0.000 0.247 118 V C 2.492 178.579 176.094 -0.011 0.000 1.048 118 V CA 2.227 64.583 62.300 0.093 0.000 1.049 118 V CB -1.887 29.974 31.823 0.063 0.000 0.672 118 V HN 0.508 nan 8.190 nan 0.000 0.457 119 T N 0.910 115.449 114.554 -0.025 0.000 2.708 119 T HA -0.176 4.175 4.350 0.002 0.000 0.266 119 T C 1.623 176.372 174.700 0.081 0.000 1.037 119 T CA 2.203 64.292 62.100 -0.019 0.000 1.146 119 T CB -0.492 68.358 68.868 -0.030 0.000 0.865 119 T HN 0.564 nan 8.240 nan 0.000 0.435 120 D N 0.714 121.166 120.400 0.088 0.000 2.117 120 D HA -0.008 4.634 4.640 0.002 0.000 0.198 120 D C 1.955 178.330 176.300 0.125 0.000 0.982 120 D CA 0.388 54.446 54.000 0.097 0.000 0.828 120 D CB -0.483 40.367 40.800 0.083 0.000 0.967 120 D HN 0.119 nan 8.370 nan 0.000 0.464 121 L N 1.145 122.455 121.223 0.144 0.000 2.017 121 L HA -0.112 4.229 4.340 0.002 0.000 0.208 121 L C 1.871 178.875 176.870 0.224 0.000 1.073 121 L CA 1.790 56.760 54.840 0.216 0.000 0.745 121 L CB -0.421 41.829 42.059 0.318 0.000 0.894 121 L HN -0.113 nan 8.230 nan 0.000 0.432 122 K N -0.909 119.535 120.400 0.074 0.000 2.063 122 K HA -0.180 4.142 4.320 0.002 0.000 0.208 122 K C 2.129 178.767 176.600 0.064 0.000 1.048 122 K CA 1.541 57.821 56.287 -0.012 0.000 0.928 122 K CB -0.337 32.092 32.500 -0.120 0.000 0.713 122 K HN 0.287 nan 8.250 nan 0.000 0.442 123 L N -0.081 121.218 121.223 0.127 0.000 2.046 123 L HA -0.190 4.152 4.340 0.002 0.000 0.208 123 L C 2.339 179.216 176.870 0.011 0.000 1.077 123 L CA 1.110 55.966 54.840 0.027 0.000 0.747 123 L CB -0.301 41.808 42.059 0.083 0.000 0.896 123 L HN 0.150 nan 8.230 nan 0.000 0.432 124 F N -0.069 119.848 119.950 -0.055 0.000 2.234 124 F HA -0.206 4.322 4.527 0.002 0.000 0.299 124 F C 2.299 178.040 175.800 -0.098 0.000 1.087 124 F CA 1.388 59.346 58.000 -0.070 0.000 1.340 124 F CB -0.089 38.881 39.000 -0.050 0.000 1.031 124 F HN -0.036 nan 8.300 nan 0.000 0.500 125 M N -0.073 119.471 119.600 -0.094 0.000 2.200 125 M HA -0.131 4.351 4.480 0.002 0.000 0.265 125 M C 2.296 178.423 176.300 -0.288 0.000 1.066 125 M CA 1.357 56.491 55.300 -0.277 0.000 1.127 125 M CB -0.373 32.132 32.600 -0.158 0.000 1.379 125 M HN 0.056 nan 8.290 nan 0.000 0.420 126 K N 0.830 121.106 120.400 -0.207 0.000 2.057 126 K HA -0.143 4.178 4.320 0.002 0.000 0.207 126 K C 1.442 177.908 176.600 -0.224 0.000 1.049 126 K CA 1.638 57.800 56.287 -0.207 0.000 0.931 126 K CB -0.052 32.300 32.500 -0.247 0.000 0.714 126 K HN 0.424 nan 8.250 nan 0.000 0.440 127 N N -0.340 118.208 118.700 -0.254 0.000 2.080 127 N HA -0.114 4.627 4.740 0.002 0.000 0.189 127 N C 1.793 177.134 175.510 -0.282 0.000 1.036 127 N CA 1.411 54.314 53.050 -0.246 0.000 0.846 127 N CB -0.014 38.333 38.487 -0.234 0.000 1.015 127 N HN 0.066 nan 8.380 nan 0.000 0.423 128 S N 1.015 116.455 115.700 -0.433 0.000 2.370 128 S HA -0.092 4.379 4.470 0.002 0.000 0.226 128 S C 1.884 176.354 174.600 -0.216 0.000 1.033 128 S CA 0.829 58.791 58.200 -0.396 0.000 1.011 128 S CB -0.311 62.508 63.200 -0.634 0.000 0.852 128 S HN 0.152 nan 8.310 nan 0.000 0.457 129 L N 1.614 122.711 121.223 -0.210 0.000 2.079 129 L HA -0.079 4.262 4.340 0.002 0.000 0.210 129 L C 2.619 179.443 176.870 -0.078 0.000 1.081 129 L CA 1.541 56.324 54.840 -0.096 0.000 0.752 129 L CB -1.014 40.989 42.059 -0.094 0.000 0.896 129 L HN 0.344 nan 8.230 nan 0.000 0.433 130 S N -0.931 114.699 115.700 -0.117 0.000 2.383 130 S HA -0.107 4.364 4.470 0.002 0.000 0.227 130 S C 2.058 176.582 174.600 -0.127 0.000 1.026 130 S CA 1.039 59.173 58.200 -0.110 0.000 0.981 130 S CB -0.182 62.946 63.200 -0.120 0.000 0.818 130 S HN 0.379 nan 8.310 nan 0.000 0.472 131 I N 0.986 121.470 120.570 -0.143 0.000 2.233 131 I HA -0.116 4.055 4.170 0.002 0.000 0.243 131 I C 2.232 178.224 176.117 -0.208 0.000 1.093 131 I CA 1.119 62.303 61.300 -0.194 0.000 1.380 131 I CB -0.366 37.554 38.000 -0.134 0.000 1.067 131 I HN 0.313 nan 8.210 nan 0.000 0.413 132 I N 0.261 120.801 120.570 -0.050 0.000 2.151 132 I HA -0.376 3.795 4.170 0.002 0.000 0.243 132 I C 2.814 178.943 176.117 0.020 0.000 1.080 132 I CA 1.796 63.133 61.300 0.061 0.000 1.339 132 I CB -0.421 37.641 38.000 0.103 0.000 1.039 132 I HN 0.254 nan 8.210 nan 0.000 0.409 133 S N -0.097 115.592 115.700 -0.018 0.000 2.402 133 S HA -0.222 4.249 4.470 0.002 0.000 0.233 133 S C 2.013 176.585 174.600 -0.047 0.000 1.030 133 S CA 2.300 60.489 58.200 -0.019 0.000 1.003 133 S CB -0.405 62.778 63.200 -0.029 0.000 0.813 133 S HN 0.446 nan 8.310 nan 0.000 0.477 134 T N 0.568 115.047 114.554 -0.124 0.000 2.812 134 T HA -0.012 4.340 4.350 0.002 0.000 0.264 134 T C 1.373 176.016 174.700 -0.095 0.000 1.042 134 T CA 1.658 63.667 62.100 -0.152 0.000 1.140 134 T CB -0.429 68.285 68.868 -0.257 0.000 0.870 134 T HN 0.702 nan 8.240 nan 0.000 0.445 135 H N 0.250 119.317 119.070 -0.006 0.000 2.389 135 H HA 0.155 4.712 4.556 0.002 0.000 0.299 135 H C 2.314 177.636 175.328 -0.010 0.000 1.081 135 H CA 0.680 56.725 56.048 -0.006 0.000 1.345 135 H CB -0.028 29.733 29.762 -0.001 0.000 1.393 135 H HN 0.123 nan 8.280 nan 0.000 0.520 136 L N 0.258 121.546 121.223 0.109 0.000 2.012 136 L HA -0.202 4.139 4.340 0.002 0.000 0.210 136 L C 1.660 178.546 176.870 0.027 0.000 1.073 136 L CA 0.989 55.862 54.840 0.055 0.000 0.748 136 L CB -0.063 42.020 42.059 0.041 0.000 0.891 136 L HN 0.288 nan 8.230 nan 0.000 0.431 137 L N -0.483 120.750 121.223 0.017 0.000 2.141 137 L HA -0.196 4.145 4.340 0.002 0.000 0.209 137 L C 2.417 179.291 176.870 0.006 0.000 1.094 137 L CA 1.389 56.230 54.840 0.002 0.000 0.763 137 L CB -1.074 40.980 42.059 -0.008 0.000 0.908 137 L HN 0.327 nan 8.230 nan 0.000 0.437 138 Q N -0.326 119.488 119.800 0.024 0.000 2.079 138 Q HA -0.173 4.168 4.340 0.002 0.000 0.200 138 Q C 2.261 178.267 176.000 0.011 0.000 0.974 138 Q CA 1.563 57.383 55.803 0.028 0.000 0.840 138 Q CB -0.416 28.362 28.738 0.066 0.000 0.898 138 Q HN 0.472 nan 8.270 nan 0.000 0.430 139 L N -0.343 120.885 121.223 0.009 0.000 1.989 139 L HA -0.189 4.152 4.340 0.002 0.000 0.211 139 L C 2.187 179.037 176.870 -0.034 0.000 1.071 139 L CA 1.574 56.402 54.840 -0.021 0.000 0.749 139 L CB -0.332 41.712 42.059 -0.025 0.000 0.890 139 L HN 0.357 nan 8.230 nan 0.000 0.431 140 I N -0.072 120.482 120.570 -0.028 0.000 2.163 140 I HA -0.378 3.793 4.170 0.002 0.000 0.243 140 I C 2.643 178.738 176.117 -0.035 0.000 1.085 140 I CA 1.592 62.869 61.300 -0.038 0.000 1.347 140 I CB -0.460 37.522 38.000 -0.031 0.000 1.044 140 I HN 0.314 nan 8.210 nan 0.000 0.408 141 K N 0.704 121.091 120.400 -0.022 0.000 2.097 141 K HA -0.177 4.144 4.320 0.002 0.000 0.206 141 K C 2.030 178.619 176.600 -0.018 0.000 1.049 141 K CA 1.881 58.157 56.287 -0.017 0.000 0.933 141 K CB -0.072 32.424 32.500 -0.008 0.000 0.717 141 K HN 0.250 nan 8.250 nan 0.000 0.442 142 T N 1.573 116.115 114.554 -0.019 0.000 2.788 142 T HA -0.086 4.265 4.350 0.002 0.000 0.268 142 T C 1.732 176.415 174.700 -0.028 0.000 1.044 142 T CA 1.141 63.231 62.100 -0.018 0.000 1.139 142 T CB -0.023 68.831 68.868 -0.023 0.000 0.867 142 T HN 0.167 nan 8.240 nan 0.000 0.454 143 L N 0.313 121.505 121.223 -0.051 0.000 2.095 143 L HA 0.016 4.357 4.340 0.002 0.000 0.204 143 L C 2.597 179.421 176.870 -0.077 0.000 1.080 143 L CA 0.584 55.376 54.840 -0.079 0.000 0.759 143 L CB -0.432 41.560 42.059 -0.112 0.000 0.914 143 L HN 0.111 nan 8.230 nan 0.000 0.439 144 V N -0.538 119.340 119.914 -0.060 0.000 2.358 144 V HA -0.188 3.933 4.120 0.002 0.000 0.246 144 V C 2.507 178.584 176.094 -0.028 0.000 1.047 144 V CA 1.421 63.690 62.300 -0.050 0.000 1.035 144 V CB -0.394 31.404 31.823 -0.041 0.000 0.658 144 V HN 0.384 nan 8.190 nan 0.000 0.452 145 E N 0.220 120.411 120.200 -0.016 0.000 2.072 145 E HA -0.197 4.154 4.350 0.002 0.000 0.191 145 E C 2.302 178.911 176.600 0.015 0.000 0.985 145 E CA 1.193 57.594 56.400 0.002 0.000 0.801 145 E CB -0.326 29.378 29.700 0.007 0.000 0.750 145 E HN 0.554 nan 8.360 nan 0.000 0.452 146 R N 0.778 121.288 120.500 0.016 0.000 2.096 146 R HA -0.063 4.279 4.340 0.002 0.000 0.235 146 R C 2.188 178.518 176.300 0.050 0.000 1.127 146 R CA 1.362 57.492 56.100 0.050 0.000 0.968 146 R CB -0.197 30.142 30.300 0.066 0.000 0.861 146 R HN 0.118 nan 8.270 nan 0.000 0.440 147 A N 0.743 123.556 122.820 -0.010 0.000 1.940 147 A HA -0.138 4.183 4.320 0.002 0.000 0.219 147 A C 2.361 179.959 177.584 0.023 0.000 1.176 147 A CA 1.753 53.774 52.037 -0.028 0.000 0.631 147 A CB -0.828 18.126 19.000 -0.077 0.000 0.814 147 A HN 0.567 nan 8.150 nan 0.000 0.446 148 A N 0.113 122.945 122.820 0.021 0.000 1.855 148 A HA -0.041 4.280 4.320 0.002 0.000 0.215 148 A C 1.988 179.601 177.584 0.049 0.000 1.191 148 A CA 1.612 53.667 52.037 0.029 0.000 0.613 148 A CB -0.506 18.506 19.000 0.019 0.000 0.829 148 A HN 0.398 nan 8.150 nan 0.000 0.442 149 I N 0.255 120.859 120.570 0.057 0.000 2.208 149 I HA -0.190 3.982 4.170 0.002 0.000 0.245 149 I C 1.503 177.675 176.117 0.091 0.000 1.097 149 I CA 1.406 62.747 61.300 0.068 0.000 1.363 149 I CB -1.597 36.446 38.000 0.071 0.000 1.051 149 I HN 0.441 nan 8.210 nan 0.000 0.413 150 E N 0.268 120.549 120.200 0.135 0.000 2.394 150 E HA 0.119 4.471 4.350 0.002 0.000 0.191 150 E C 1.835 178.551 176.600 0.195 0.000 1.044 150 E CA -0.216 56.299 56.400 0.191 0.000 0.939 150 E CB 0.075 29.980 29.700 0.343 0.000 1.089 150 E HN 0.387 nan 8.360 nan 0.000 0.456 151 I N 1.029 121.674 120.570 0.124 0.000 2.800 151 I HA -0.242 3.929 4.170 0.002 0.000 0.266 151 I C 0.814 176.989 176.117 0.097 0.000 1.249 151 I CA 1.166 62.527 61.300 0.101 0.000 1.458 151 I CB 0.297 38.336 38.000 0.064 0.000 1.093 151 I HN 0.046 nan 8.210 nan 0.000 0.466 152 D N 0.046 120.500 120.400 0.090 0.000 2.346 152 D HA 0.081 4.722 4.640 0.002 0.000 0.206 152 D C 0.714 177.053 176.300 0.066 0.000 1.001 152 D CA 0.306 54.348 54.000 0.070 0.000 0.871 152 D CB 0.159 40.990 40.800 0.052 0.000 0.943 152 D HN 0.080 nan 8.370 nan 0.000 0.518 153 V N 2.286 122.250 119.914 0.083 0.000 2.599 153 V HA 0.015 4.136 4.120 0.002 0.000 0.300 153 V C 0.675 176.797 176.094 0.048 0.000 1.034 153 V CA 0.306 62.628 62.300 0.036 0.000 1.115 153 V CB 0.643 32.470 31.823 0.005 0.000 0.934 153 V HN -0.014 nan 8.190 nan 0.000 0.485 154 I N 6.275 126.827 120.570 -0.031 0.000 2.465 154 I HA 0.642 4.813 4.170 0.002 0.000 0.291 154 I C -0.274 175.736 176.117 -0.179 0.000 1.014 154 I CA -0.447 60.823 61.300 -0.049 0.000 1.093 154 I CB 1.679 39.669 38.000 -0.016 0.000 1.267 154 I HN 0.614 nan 8.210 nan 0.000 0.431 155 L N 5.787 126.891 121.223 -0.200 0.000 2.397 155 L HA 0.818 5.160 4.340 0.002 0.000 0.251 155 L C -2.979 173.717 176.870 -0.290 0.000 1.064 155 L CA -1.980 52.645 54.840 -0.359 0.000 0.859 155 L CB 2.413 44.129 42.059 -0.572 0.000 1.468 155 L HN 0.168 nan 8.230 nan 0.000 0.411 156 P HA 0.236 nan 4.420 nan 0.000 0.279 156 P C -0.535 176.577 177.300 -0.313 0.000 1.239 156 P CA 0.112 62.999 63.100 -0.354 0.000 0.789 156 P CB 1.433 32.849 31.700 -0.473 0.000 0.933 157 G N 2.162 110.822 108.800 -0.232 0.000 2.389 157 G HA2 0.511 4.473 3.960 0.002 0.000 0.317 157 G HA3 0.511 4.473 3.960 0.002 0.000 0.317 157 G C -1.452 173.380 174.900 -0.114 0.000 1.137 157 G CA -0.310 44.771 45.100 -0.032 0.000 0.870 157 G HN 0.342 nan 8.290 nan 0.000 0.496 158 Y N -0.150 120.230 120.300 0.133 0.000 2.468 158 Y HA 0.643 5.194 4.550 0.002 0.000 0.342 158 Y C 0.733 176.693 175.900 0.099 0.000 1.021 158 Y CA -0.880 57.308 58.100 0.145 0.000 1.079 158 Y CB 2.634 41.232 38.460 0.230 0.000 1.226 158 Y HN 0.651 nan 8.280 nan 0.000 0.460 159 T N -1.078 113.612 114.554 0.227 0.000 2.886 159 T HA 0.342 4.694 4.350 0.002 0.000 0.292 159 T C -0.620 174.152 174.700 0.120 0.000 1.012 159 T CA -0.692 61.443 62.100 0.058 0.000 0.982 159 T CB 0.900 69.766 68.868 -0.004 0.000 1.018 159 T HN 0.882 nan 8.240 nan 0.000 0.451 160 H N 1.276 120.433 119.070 0.145 0.000 2.958 160 H HA -0.143 4.414 4.556 0.002 0.000 0.274 160 H C 0.957 176.380 175.328 0.158 0.000 1.184 160 H CA 0.757 56.880 56.048 0.125 0.000 1.143 160 H CB -1.262 28.563 29.762 0.105 0.000 1.297 160 H HN 0.889 nan 8.280 nan 0.000 0.356 161 L N -1.197 120.188 121.223 0.270 0.000 4.001 161 L HA -0.266 4.076 4.340 0.002 0.000 0.413 161 L C 0.048 177.170 176.870 0.421 0.000 1.185 161 L CA 1.506 56.525 54.840 0.299 0.000 0.963 161 L CB -0.495 41.680 42.059 0.193 0.000 1.976 161 L HN 0.442 nan 8.230 nan 0.000 0.939 162 Q N 0.020 120.078 119.800 0.430 0.000 2.351 162 Q HA 0.460 4.801 4.340 0.002 0.000 0.273 162 Q C -0.038 176.111 176.000 0.248 0.000 1.077 162 Q CA -0.787 55.218 55.803 0.337 0.000 0.843 162 Q CB 1.609 30.480 28.738 0.222 0.000 1.367 162 Q HN 0.288 nan 8.270 nan 0.000 0.449 163 K N 0.555 120.985 120.400 0.051 0.000 2.379 163 K HA 0.344 4.665 4.320 0.002 0.000 0.284 163 K C 0.266 176.817 176.600 -0.082 0.000 1.044 163 K CA 0.112 56.272 56.287 -0.212 0.000 0.974 163 K CB 0.853 33.229 32.500 -0.208 0.000 0.962 163 K HN 0.659 nan 8.250 nan 0.000 0.474 164 A N 3.643 126.398 122.820 -0.108 0.000 1.988 164 A HA 0.036 4.357 4.320 0.002 0.000 0.201 164 A C -0.149 177.427 177.584 -0.013 0.000 1.410 164 A CA 0.445 52.474 52.037 -0.012 0.000 0.832 164 A CB 0.322 19.338 19.000 0.025 0.000 0.981 164 A HN 0.784 nan 8.150 nan 0.000 0.492 165 Q N -1.024 118.739 119.800 -0.061 0.000 2.617 165 Q HA 0.367 4.708 4.340 0.002 0.000 0.270 165 Q C -3.261 172.701 176.000 -0.063 0.000 0.967 165 Q CA -1.911 53.880 55.803 -0.021 0.000 0.887 165 Q CB 1.521 30.271 28.738 0.020 0.000 1.516 165 Q HN 0.117 nan 8.270 nan 0.000 0.395 166 P HA 0.145 nan 4.420 nan 0.000 0.266 166 P C -0.518 176.757 177.300 -0.042 0.000 1.195 166 P CA 0.343 63.424 63.100 -0.031 0.000 0.768 166 P CB 0.610 32.373 31.700 0.105 0.000 0.838 167 I N -1.347 119.191 120.570 -0.053 0.000 3.195 167 I HA 0.575 4.747 4.170 0.002 0.000 0.313 167 I C -0.763 175.363 176.117 0.015 0.000 1.237 167 I CA -1.909 59.372 61.300 -0.032 0.000 0.963 167 I CB 2.474 40.456 38.000 -0.031 0.000 1.278 167 I HN 0.068 nan 8.210 nan 0.000 0.460 168 R N 2.124 122.653 120.500 0.049 0.000 2.297 168 R HA 0.145 4.486 4.340 0.002 0.000 0.308 168 R C 0.629 177.036 176.300 0.179 0.000 1.029 168 R CA -0.449 55.710 56.100 0.099 0.000 0.929 168 R CB 1.195 31.548 30.300 0.087 0.000 1.046 168 R HN 0.883 nan 8.270 nan 0.000 0.461 169 W N 3.399 124.693 121.300 -0.010 0.000 2.275 169 W HA -0.341 4.320 4.660 0.002 0.000 0.321 169 W C 0.736 177.346 176.519 0.151 0.000 1.269 169 W CA 2.026 59.394 57.345 0.038 0.000 1.274 169 W CB -0.017 29.445 29.460 0.003 0.000 1.141 169 W HN 0.509 nan 8.180 nan 0.000 0.493 170 S N 0.361 116.110 115.700 0.082 0.000 2.419 170 S HA -0.305 4.166 4.470 0.002 0.000 0.235 170 S C 1.474 176.030 174.600 -0.073 0.000 1.019 170 S CA 1.854 60.009 58.200 -0.076 0.000 0.982 170 S CB -0.511 62.693 63.200 0.008 0.000 0.789 170 S HN 0.375 nan 8.310 nan 0.000 0.490 171 Q N 0.708 120.510 119.800 0.002 0.000 2.167 171 Q HA -0.036 4.305 4.340 0.002 0.000 0.202 171 Q C 1.664 177.646 176.000 -0.031 0.000 0.970 171 Q CA 1.285 57.079 55.803 -0.015 0.000 0.855 171 Q CB -0.454 28.289 28.738 0.009 0.000 0.911 171 Q HN 0.577 nan 8.270 nan 0.000 0.438 172 F N -0.210 119.639 119.950 -0.168 0.000 2.074 172 F HA -0.061 4.468 4.527 0.002 0.000 0.293 172 F C 1.498 177.103 175.800 -0.325 0.000 1.116 172 F CA 1.293 59.167 58.000 -0.210 0.000 1.212 172 F CB -0.359 38.589 39.000 -0.087 0.000 0.998 172 F HN 0.091 nan 8.300 nan 0.000 0.471 173 L N 0.257 121.206 121.223 -0.458 0.000 2.042 173 L HA -0.264 4.077 4.340 0.002 0.000 0.210 173 L C 2.527 179.169 176.870 -0.380 0.000 1.076 173 L CA 1.449 55.963 54.840 -0.543 0.000 0.749 173 L CB -0.924 40.842 42.059 -0.489 0.000 0.893 173 L HN 0.269 nan 8.230 nan 0.000 0.432 174 L N -0.463 120.593 121.223 -0.277 0.000 2.131 174 L HA -0.178 4.163 4.340 0.002 0.000 0.210 174 L C 2.853 179.581 176.870 -0.236 0.000 1.092 174 L CA 1.325 56.042 54.840 -0.205 0.000 0.759 174 L CB -0.579 41.397 42.059 -0.138 0.000 0.903 174 L HN 0.404 nan 8.230 nan 0.000 0.435 175 S N -1.614 113.892 115.700 -0.324 0.000 2.382 175 S HA -0.207 4.265 4.470 0.002 0.000 0.228 175 S C 1.944 176.302 174.600 -0.403 0.000 1.027 175 S CA 0.886 58.873 58.200 -0.356 0.000 0.991 175 S CB -0.520 62.429 63.200 -0.418 0.000 0.823 175 S HN 0.441 nan 8.310 nan 0.000 0.469 176 H N 1.856 120.699 119.070 -0.378 0.000 2.363 176 H HA 0.293 4.850 4.556 0.002 0.000 0.301 176 H C 2.676 177.825 175.328 -0.299 0.000 1.074 176 H CA 1.180 57.003 56.048 -0.375 0.000 1.354 176 H CB -0.929 28.563 29.762 -0.449 0.000 1.397 176 H HN 0.575 nan 8.280 nan 0.000 0.516 177 A N 0.696 123.429 122.820 -0.145 0.000 1.933 177 A HA -0.114 4.207 4.320 0.002 0.000 0.218 177 A C 2.793 180.303 177.584 -0.125 0.000 1.175 177 A CA 1.571 53.533 52.037 -0.124 0.000 0.628 177 A CB -0.831 18.097 19.000 -0.120 0.000 0.814 177 A HN 0.217 nan 8.150 nan 0.000 0.444 178 V N -0.356 119.470 119.914 -0.147 0.000 2.427 178 V HA -0.215 3.906 4.120 0.002 0.000 0.248 178 V C 3.016 179.018 176.094 -0.153 0.000 1.051 178 V CA 1.842 64.064 62.300 -0.130 0.000 1.048 178 V CB -1.044 30.701 31.823 -0.129 0.000 0.666 178 V HN 0.621 nan 8.190 nan 0.000 0.456 179 A N -0.296 122.371 122.820 -0.255 0.000 1.898 179 A HA -0.105 4.216 4.320 0.002 0.000 0.216 179 A C 2.162 179.570 177.584 -0.293 0.000 1.181 179 A CA 1.510 53.281 52.037 -0.443 0.000 0.620 179 A CB -0.484 17.956 19.000 -0.934 0.000 0.819 179 A HN 0.497 nan 8.150 nan 0.000 0.442 180 L N -0.696 120.413 121.223 -0.189 0.000 2.201 180 L HA -0.132 4.209 4.340 0.002 0.000 0.212 180 L C 2.659 179.525 176.870 -0.005 0.000 1.105 180 L CA 1.462 56.287 54.840 -0.025 0.000 0.775 180 L CB -0.748 41.288 42.059 -0.039 0.000 0.913 180 L HN 0.325 nan 8.230 nan 0.000 0.440 181 T N -0.572 113.959 114.554 -0.039 0.000 2.746 181 T HA -0.154 4.197 4.350 0.002 0.000 0.267 181 T C 2.015 176.715 174.700 0.000 0.000 1.039 181 T CA 1.153 63.240 62.100 -0.023 0.000 1.142 181 T CB -0.110 68.734 68.868 -0.039 0.000 0.866 181 T HN 0.301 nan 8.240 nan 0.000 0.444 182 R N 0.916 121.420 120.500 0.007 0.000 2.148 182 R HA -0.057 4.284 4.340 0.002 0.000 0.227 182 R C 1.989 178.323 176.300 0.056 0.000 1.103 182 R CA 1.130 57.249 56.100 0.032 0.000 0.983 182 R CB -0.202 30.126 30.300 0.046 0.000 0.874 182 R HN 0.416 nan 8.270 nan 0.000 0.451 183 D N -0.067 120.381 120.400 0.079 0.000 2.097 183 D HA -0.113 4.528 4.640 0.002 0.000 0.197 183 D C 1.821 178.148 176.300 0.045 0.000 0.984 183 D CA 1.108 55.151 54.000 0.071 0.000 0.826 183 D CB -0.264 40.593 40.800 0.096 0.000 0.973 183 D HN -0.001 nan 8.370 nan 0.000 0.460 184 S N 0.324 116.046 115.700 0.036 0.000 2.374 184 S HA -0.230 4.242 4.470 0.002 0.000 0.227 184 S C 1.829 176.444 174.600 0.025 0.000 1.037 184 S CA 1.568 59.783 58.200 0.026 0.000 1.024 184 S CB -0.082 63.126 63.200 0.013 0.000 0.861 184 S HN 0.265 nan 8.310 nan 0.000 0.456 185 E N 0.030 120.244 120.200 0.023 0.000 2.072 185 E HA -0.118 4.233 4.350 0.002 0.000 0.191 185 E C 2.425 179.042 176.600 0.029 0.000 0.985 185 E CA 0.716 57.128 56.400 0.021 0.000 0.801 185 E CB -0.037 29.673 29.700 0.016 0.000 0.750 185 E HN 0.446 nan 8.360 nan 0.000 0.452 186 R N 0.190 120.710 120.500 0.034 0.000 2.066 186 R HA -0.080 4.261 4.340 0.002 0.000 0.232 186 R C 2.628 178.960 176.300 0.053 0.000 1.131 186 R CA 1.061 57.184 56.100 0.039 0.000 0.955 186 R CB -0.330 29.989 30.300 0.033 0.000 0.851 186 R HN 0.262 nan 8.270 nan 0.000 0.432 187 L N -0.182 121.076 121.223 0.058 0.000 2.043 187 L HA -0.185 4.156 4.340 0.002 0.000 0.212 187 L C 2.467 179.378 176.870 0.068 0.000 1.075 187 L CA 1.587 56.477 54.840 0.084 0.000 0.752 187 L CB -0.792 41.315 42.059 0.081 0.000 0.891 187 L HN 0.434 nan 8.230 nan 0.000 0.432 188 G N -0.636 108.190 108.800 0.043 0.000 2.422 188 G HA2 -0.240 3.721 3.960 0.002 0.000 0.218 188 G HA3 -0.240 3.721 3.960 0.002 0.000 0.218 188 G C 1.365 176.285 174.900 0.034 0.000 1.146 188 G CA 0.625 45.742 45.100 0.029 0.000 0.769 188 G HN 0.460 nan 8.290 nan 0.000 0.547 189 E N 0.069 120.293 120.200 0.040 0.000 2.072 189 E HA -0.071 4.280 4.350 0.002 0.000 0.191 189 E C 2.697 179.332 176.600 0.058 0.000 0.985 189 E CA 0.914 57.339 56.400 0.043 0.000 0.801 189 E CB -0.172 29.553 29.700 0.041 0.000 0.750 189 E HN 0.309 nan 8.360 nan 0.000 0.452 190 V N 1.851 121.812 119.914 0.078 0.000 2.407 190 V HA -0.262 3.859 4.120 0.002 0.000 0.248 190 V C 2.374 178.523 176.094 0.091 0.000 1.055 190 V CA 1.776 64.141 62.300 0.108 0.000 1.049 190 V CB -0.443 31.477 31.823 0.161 0.000 0.662 190 V HN 0.195 nan 8.190 nan 0.000 0.455 191 K N 0.131 120.569 120.400 0.062 0.000 2.147 191 K HA -0.180 4.141 4.320 0.002 0.000 0.205 191 K C 2.135 178.748 176.600 0.022 0.000 1.049 191 K CA 1.251 57.553 56.287 0.026 0.000 0.936 191 K CB -0.052 32.449 32.500 0.001 0.000 0.722 191 K HN 0.407 nan 8.250 nan 0.000 0.446 192 K N -0.176 120.243 120.400 0.032 0.000 2.288 192 K HA -0.071 4.251 4.320 0.002 0.000 0.201 192 K C 1.975 178.603 176.600 0.047 0.000 1.048 192 K CA 0.785 57.091 56.287 0.032 0.000 0.956 192 K CB 0.097 32.614 32.500 0.029 0.000 0.746 192 K HN 0.119 nan 8.250 nan 0.000 0.461 193 R N 0.224 120.760 120.500 0.060 0.000 2.254 193 R HA 0.172 4.513 4.340 0.002 0.000 0.195 193 R C 1.937 178.276 176.300 0.065 0.000 0.957 193 R CA 0.280 56.421 56.100 0.069 0.000 1.024 193 R CB 0.205 30.559 30.300 0.090 0.000 0.952 193 R HN 0.125 nan 8.270 nan 0.000 0.484 194 I N 0.418 121.025 120.570 0.062 0.000 2.876 194 I HA -0.106 4.066 4.170 0.002 0.000 0.264 194 I C 0.976 177.142 176.117 0.080 0.000 1.204 194 I CA 0.433 61.747 61.300 0.024 0.000 1.485 194 I CB 0.015 38.029 38.000 0.024 0.000 1.103 194 I HN -0.003 nan 8.210 nan 0.000 0.446 195 N N 1.246 120.003 118.700 0.095 0.000 2.509 195 N HA 0.081 4.822 4.740 0.002 0.000 0.239 195 N C -0.861 174.865 175.510 0.360 0.000 1.215 195 N CA 0.182 53.338 53.050 0.176 0.000 0.882 195 N CB 0.010 38.515 38.487 0.031 0.000 1.189 195 N HN -0.083 nan 8.380 nan 0.000 0.490 196 V N 1.578 121.658 119.914 0.277 0.000 2.444 196 V HA 0.303 4.424 4.120 0.002 0.000 0.294 196 V C -0.154 175.766 176.094 -0.289 0.000 1.022 196 V CA -1.131 61.200 62.300 0.052 0.000 0.850 196 V CB 1.766 33.584 31.823 -0.008 0.000 0.992 196 V HN 0.069 nan 8.190 nan 0.000 0.426 197 L N 9.466 130.352 121.223 -0.561 0.000 2.418 197 L HA 0.436 4.777 4.340 0.002 0.000 0.274 197 L C -1.467 175.126 176.870 -0.461 0.000 1.135 197 L CA -0.663 53.618 54.840 -0.931 0.000 0.870 197 L CB 1.032 42.623 42.059 -0.779 0.000 1.154 197 L HN 0.420 nan 8.230 nan 0.000 0.462 198 P HA 0.031 nan 4.420 nan 0.000 0.272 198 P C 0.356 177.550 177.300 -0.177 0.000 1.276 198 P CA -0.051 62.911 63.100 -0.230 0.000 0.871 198 P CB 0.475 32.051 31.700 -0.206 0.000 1.313 199 L N 0.956 122.053 121.223 -0.210 0.000 2.499 199 L HA 0.260 4.601 4.340 0.002 0.000 0.273 199 L C 1.047 177.885 176.870 -0.053 0.000 1.195 199 L CA 1.528 56.298 54.840 -0.117 0.000 0.882 199 L CB -0.388 41.620 42.059 -0.086 0.000 1.133 199 L HN 0.342 nan 8.230 nan 0.000 0.483 200 G N 2.428 111.224 108.800 -0.007 0.000 2.145 200 G HA2 -0.216 3.745 3.960 0.002 0.000 0.176 200 G HA3 -0.216 3.745 3.960 0.002 0.000 0.176 200 G C 0.533 175.432 174.900 -0.001 0.000 1.013 200 G CA 0.177 45.301 45.100 0.039 0.000 0.689 200 G HN 0.650 nan 8.290 nan 0.000 0.506 201 S N -0.534 115.149 115.700 -0.028 0.000 2.512 201 S HA 0.494 4.966 4.470 0.002 0.000 0.216 201 S C 1.907 176.490 174.600 -0.029 0.000 1.006 201 S CA 1.243 59.426 58.200 -0.029 0.000 0.915 201 S CB 0.525 63.702 63.200 -0.038 0.000 0.824 201 S HN 2.247 nan 8.310 nan 0.000 0.497 202 G N 1.938 110.715 108.800 -0.038 0.000 2.528 202 G HA2 -0.213 3.748 3.960 0.002 0.000 0.262 202 G HA3 -0.213 3.748 3.960 0.002 0.000 0.262 202 G C 0.812 175.666 174.900 -0.076 0.000 1.200 202 G CA 0.062 45.133 45.100 -0.049 0.000 0.951 202 G HN 0.766 nan 8.290 nan 0.000 0.566 203 A N -0.854 121.923 122.820 -0.071 0.000 2.147 203 A HA 0.631 4.952 4.320 0.002 0.000 0.211 203 A C 1.875 179.431 177.584 -0.046 0.000 1.160 203 A CA 2.242 54.226 52.037 -0.089 0.000 0.781 203 A CB -0.306 18.641 19.000 -0.088 0.000 0.842 203 A HN 2.237 nan 8.150 nan 0.000 0.475 204 L N -7.051 114.158 121.223 -0.023 0.000 4.451 204 L HA 0.313 4.654 4.340 0.002 0.000 0.483 204 L C 1.287 178.158 176.870 0.002 0.000 0.849 204 L CA 0.575 55.416 54.840 0.003 0.000 2.090 204 L CB -0.661 41.410 42.059 0.021 0.000 2.430 204 L HN -0.008 nan 8.230 nan 0.000 0.555 205 A N 0.874 123.691 122.820 -0.005 0.000 2.267 205 A HA 0.774 5.096 4.320 0.002 0.000 0.213 205 A C 1.236 178.818 177.584 -0.004 0.000 1.192 205 A CA 0.888 52.924 52.037 -0.003 0.000 0.851 205 A CB -0.143 18.855 19.000 -0.003 0.000 0.881 205 A HN 1.460 nan 8.150 nan 0.000 0.494 206 G N -0.445 108.351 108.800 -0.007 0.000 2.384 206 G HA2 -0.017 3.944 3.960 0.002 0.000 0.668 206 G HA3 -0.017 3.944 3.960 0.002 0.000 0.668 206 G C -0.674 174.228 174.900 0.002 0.000 1.280 206 G CA -0.353 44.745 45.100 -0.004 0.000 0.992 206 G HN 0.646 nan 8.290 nan 0.000 0.512 207 N N 1.141 119.851 118.700 0.016 0.000 2.488 207 N HA 0.579 5.320 4.740 0.002 0.000 0.274 207 N C -0.240 175.285 175.510 0.025 0.000 1.111 207 N CA -0.935 52.138 53.050 0.039 0.000 0.974 207 N CB 1.385 39.913 38.487 0.068 0.000 1.089 207 N HN 0.354 nan 8.380 nan 0.000 0.465 208 P HA 0.041 nan 4.420 nan 0.000 0.251 208 P C 0.181 177.488 177.300 0.012 0.000 1.223 208 P CA 0.692 63.799 63.100 0.012 0.000 0.796 208 P CB 0.393 32.097 31.700 0.007 0.000 1.068 209 L N -0.159 121.075 121.223 0.018 0.000 2.872 209 L HA 0.235 4.576 4.340 0.002 0.000 0.245 209 L C 0.386 177.252 176.870 -0.006 0.000 1.211 209 L CA -0.091 54.752 54.840 0.005 0.000 1.013 209 L CB -0.656 41.406 42.059 0.005 0.000 1.326 209 L HN -0.087 nan 8.230 nan 0.000 0.525 210 D N 0.698 121.097 120.400 -0.002 0.000 3.039 210 D HA -0.241 4.401 4.640 0.002 0.000 0.222 210 D C 0.384 176.674 176.300 -0.018 0.000 1.179 210 D CA 0.541 54.536 54.000 -0.008 0.000 0.880 210 D CB -0.709 40.084 40.800 -0.011 0.000 1.115 210 D HN 0.214 nan 8.370 nan 0.000 0.416 211 I N 1.069 121.627 120.570 -0.021 0.000 3.055 211 I HA -0.086 4.085 4.170 0.002 0.000 0.308 211 I C 0.550 176.648 176.117 -0.030 0.000 1.224 211 I CA 0.449 61.720 61.300 -0.048 0.000 1.443 211 I CB 0.455 38.425 38.000 -0.051 0.000 1.318 211 I HN 0.045 nan 8.210 nan 0.000 0.577 212 D N 6.443 126.818 120.400 -0.042 0.000 2.374 212 D HA 0.151 4.793 4.640 0.002 0.000 0.240 212 D C 0.974 177.265 176.300 -0.015 0.000 1.229 212 D CA 0.067 54.052 54.000 -0.025 0.000 0.895 212 D CB 0.445 41.229 40.800 -0.027 0.000 1.046 212 D HN 0.455 nan 8.370 nan 0.000 0.498 213 R N 2.537 123.032 120.500 -0.008 0.000 2.148 213 R HA -0.119 4.222 4.340 0.002 0.000 0.227 213 R C 1.413 177.711 176.300 -0.004 0.000 1.103 213 R CA 0.827 56.924 56.100 -0.006 0.000 0.983 213 R CB 0.099 30.391 30.300 -0.013 0.000 0.874 213 R HN 0.419 nan 8.270 nan 0.000 0.451 214 E N 1.522 121.720 120.200 -0.002 0.000 2.150 214 E HA -0.170 4.182 4.350 0.002 0.000 0.193 214 E C 1.901 178.508 176.600 0.012 0.000 0.985 214 E CA 1.098 57.502 56.400 0.005 0.000 0.814 214 E CB -0.105 29.597 29.700 0.004 0.000 0.752 214 E HN 0.246 nan 8.360 nan 0.000 0.466 215 M N -0.373 119.230 119.600 0.006 0.000 2.175 215 M HA -0.093 4.388 4.480 0.002 0.000 0.264 215 M C 1.666 177.980 176.300 0.023 0.000 1.063 215 M CA 1.301 56.606 55.300 0.008 0.000 1.119 215 M CB -0.015 32.581 32.600 -0.007 0.000 1.377 215 M HN 0.229 nan 8.290 nan 0.000 0.415 216 L N -0.185 121.053 121.223 0.025 0.000 1.994 216 L HA -0.210 4.131 4.340 0.002 0.000 0.208 216 L C 2.803 179.718 176.870 0.074 0.000 1.071 216 L CA 1.676 56.545 54.840 0.048 0.000 0.745 216 L CB -0.953 41.131 42.059 0.042 0.000 0.892 216 L HN 0.386 nan 8.230 nan 0.000 0.431 217 R N -0.053 120.481 120.500 0.057 0.000 2.115 217 R HA -0.269 4.072 4.340 0.002 0.000 0.239 217 R C 2.532 178.915 176.300 0.140 0.000 1.133 217 R CA 2.391 58.558 56.100 0.111 0.000 0.935 217 R CB -0.614 29.727 30.300 0.068 0.000 0.853 217 R HN 0.253 nan 8.270 nan 0.000 0.433 218 S N 0.052 115.799 115.700 0.079 0.000 2.365 218 S HA -0.167 4.305 4.470 0.002 0.000 0.225 218 S C 1.818 176.453 174.600 0.057 0.000 1.039 218 S CA 1.530 59.765 58.200 0.057 0.000 1.033 218 S CB -0.231 62.989 63.200 0.034 0.000 0.887 218 S HN 0.402 nan 8.310 nan 0.000 0.447 219 E N 0.737 120.975 120.200 0.063 0.000 2.051 219 E HA -0.060 4.291 4.350 0.002 0.000 0.192 219 E C 2.060 178.703 176.600 0.073 0.000 0.991 219 E CA 1.059 57.493 56.400 0.058 0.000 0.799 219 E CB -0.365 29.370 29.700 0.057 0.000 0.748 219 E HN 0.548 nan 8.360 nan 0.000 0.449 220 L N -0.021 121.282 121.223 0.133 0.000 2.418 220 L HA 0.019 4.360 4.340 0.002 0.000 0.218 220 L C 0.224 177.116 176.870 0.037 0.000 1.125 220 L CA 0.352 55.286 54.840 0.157 0.000 0.835 220 L CB -0.146 42.147 42.059 0.390 0.000 0.953 220 L HN 0.093 nan 8.230 nan 0.000 0.454 221 E N -1.413 118.826 120.200 0.065 0.000 2.919 221 E HA -0.186 4.165 4.350 0.002 0.000 0.299 221 E C -0.303 176.240 176.600 -0.095 0.000 0.951 221 E CA -0.006 56.376 56.400 -0.031 0.000 0.952 221 E CB -1.786 27.854 29.700 -0.099 0.000 1.465 221 E HN 0.217 nan 8.360 nan 0.000 0.407 222 F N -0.019 119.917 119.950 -0.024 0.000 2.378 222 F HA 0.436 4.965 4.527 0.002 0.000 0.319 222 F C 1.728 177.514 175.800 -0.024 0.000 1.155 222 F CA 0.377 58.358 58.000 -0.031 0.000 1.157 222 F CB 0.583 39.562 39.000 -0.036 0.000 1.252 222 F HN 0.041 nan 8.300 nan 0.000 0.550 223 A N 0.508 123.431 122.820 0.171 0.000 1.935 223 A HA 0.179 4.500 4.320 0.002 0.000 0.214 223 A C 0.640 178.274 177.584 0.083 0.000 1.178 223 A CA 1.294 53.384 52.037 0.088 0.000 0.640 223 A CB -0.463 18.570 19.000 0.056 0.000 0.825 223 A HN 0.653 nan 8.150 nan 0.000 0.447 224 S N -1.704 114.053 115.700 0.096 0.000 2.688 224 S HA 0.666 5.137 4.470 0.002 0.000 0.275 224 S C -0.543 174.060 174.600 0.006 0.000 1.175 224 S CA -0.285 57.942 58.200 0.045 0.000 0.818 224 S CB 0.664 63.881 63.200 0.028 0.000 1.157 224 S HN 0.911 nan 8.310 nan 0.000 0.482 225 I N -0.199 120.356 120.570 -0.024 0.000 2.707 225 I HA 0.732 4.903 4.170 0.002 0.000 0.309 225 I C 0.149 176.227 176.117 -0.065 0.000 1.001 225 I CA -0.836 60.421 61.300 -0.072 0.000 1.129 225 I CB 2.001 39.965 38.000 -0.059 0.000 1.308 225 I HN 0.844 nan 8.210 nan 0.000 0.466 226 S N 4.640 120.285 115.700 -0.093 0.000 2.563 226 S HA 0.176 4.648 4.470 0.002 0.000 0.284 226 S C 0.832 175.411 174.600 -0.036 0.000 1.331 226 S CA -0.555 57.606 58.200 -0.065 0.000 1.047 226 S CB 0.900 64.052 63.200 -0.079 0.000 0.859 226 S HN 0.707 nan 8.310 nan 0.000 0.514 227 L N 0.979 122.190 121.223 -0.019 0.000 2.202 227 L HA 0.204 4.545 4.340 0.002 0.000 0.205 227 L C 1.043 177.909 176.870 -0.006 0.000 1.083 227 L CA 0.694 55.529 54.840 -0.009 0.000 0.790 227 L CB -0.646 41.412 42.059 -0.001 0.000 0.942 227 L HN 0.796 nan 8.230 nan 0.000 0.452 228 N N -0.886 117.812 118.700 -0.004 0.000 2.430 228 N HA 0.075 4.816 4.740 0.002 0.000 0.290 228 N C 0.912 176.423 175.510 0.001 0.000 1.063 228 N CA 0.034 53.085 53.050 0.001 0.000 0.883 228 N CB 1.472 39.963 38.487 0.007 0.000 1.465 228 N HN -0.025 nan 8.380 nan 0.000 0.493 229 S N 3.562 119.261 115.700 -0.002 0.000 2.383 229 S HA -0.241 4.230 4.470 0.002 0.000 0.229 229 S C 1.721 176.327 174.600 0.011 0.000 1.030 229 S CA 0.962 59.161 58.200 -0.002 0.000 1.002 229 S CB -0.310 62.887 63.200 -0.005 0.000 0.829 229 S HN 0.662 nan 8.310 nan 0.000 0.467 230 M N 1.651 121.261 119.600 0.016 0.000 2.086 230 M HA -0.116 4.366 4.480 0.002 0.000 0.261 230 M C 2.314 178.637 176.300 0.038 0.000 1.067 230 M CA 2.177 57.493 55.300 0.027 0.000 1.116 230 M CB -0.624 31.990 32.600 0.023 0.000 1.348 230 M HN 0.407 nan 8.290 nan 0.000 0.407 231 D N 0.257 120.676 120.400 0.032 0.000 2.097 231 D HA -0.133 4.508 4.640 0.002 0.000 0.195 231 D C 1.855 178.188 176.300 0.055 0.000 0.989 231 D CA 1.780 55.805 54.000 0.042 0.000 0.827 231 D CB 0.033 40.853 40.800 0.034 0.000 0.966 231 D HN 0.278 nan 8.370 nan 0.000 0.456 232 A N 0.157 122.998 122.820 0.035 0.000 2.024 232 A HA -0.136 4.185 4.320 0.002 0.000 0.220 232 A C 2.199 179.815 177.584 0.053 0.000 1.164 232 A CA 1.078 53.132 52.037 0.027 0.000 0.643 232 A CB -0.583 18.407 19.000 -0.017 0.000 0.806 232 A HN 0.393 nan 8.150 nan 0.000 0.451 233 I N 0.031 120.638 120.570 0.062 0.000 2.400 233 I HA -0.094 4.078 4.170 0.002 0.000 0.248 233 I C 2.521 178.733 176.117 0.159 0.000 1.109 233 I CA 1.895 63.252 61.300 0.095 0.000 1.425 233 I CB -0.998 37.049 38.000 0.078 0.000 1.094 233 I HN 0.494 nan 8.210 nan 0.000 0.425 234 S N 0.340 116.113 115.700 0.123 0.000 2.492 234 S HA 0.004 4.475 4.470 0.002 0.000 0.218 234 S C 0.699 175.349 174.600 0.082 0.000 1.016 234 S CA -0.403 57.856 58.200 0.099 0.000 0.916 234 S CB -0.398 62.838 63.200 0.060 0.000 0.791 234 S HN 0.492 nan 8.310 nan 0.000 0.513 235 E N 1.469 121.733 120.200 0.107 0.000 2.373 235 E HA 0.332 4.683 4.350 0.002 0.000 0.267 235 E C 0.268 176.954 176.600 0.143 0.000 1.032 235 E CA -0.536 55.929 56.400 0.108 0.000 0.889 235 E CB 0.450 30.224 29.700 0.122 0.000 0.984 235 E HN -0.059 nan 8.360 nan 0.000 0.425 236 R N 2.490 122.994 120.500 0.007 0.000 2.629 236 R HA 0.118 4.460 4.340 0.002 0.000 0.408 236 R C -0.274 175.861 176.300 -0.276 0.000 1.057 236 R CA -0.163 55.791 56.100 -0.242 0.000 1.119 236 R CB -0.056 30.100 30.300 -0.239 0.000 1.403 236 R HN 0.652 nan 8.270 nan 0.000 0.576 237 D N 0.840 121.232 120.400 -0.013 0.000 2.133 237 D HA -0.228 4.414 4.640 0.002 0.000 0.192 237 D C 1.570 177.909 176.300 0.066 0.000 1.001 237 D CA 1.645 55.674 54.000 0.049 0.000 0.844 237 D CB -0.277 40.602 40.800 0.132 0.000 0.944 237 D HN 0.391 nan 8.370 nan 0.000 0.447 238 F N -0.609 119.381 119.950 0.067 0.000 2.269 238 F HA -0.089 4.439 4.527 0.002 0.000 0.301 238 F C 1.939 177.812 175.800 0.122 0.000 1.082 238 F CA 0.465 58.514 58.000 0.083 0.000 1.360 238 F CB -0.802 38.236 39.000 0.063 0.000 1.041 238 F HN -0.136 nan 8.300 nan 0.000 0.512 239 V N 0.428 120.036 119.914 -0.510 0.000 2.407 239 V HA -0.169 3.952 4.120 0.002 0.000 0.245 239 V C 2.501 178.578 176.094 -0.028 0.000 1.041 239 V CA 1.315 63.464 62.300 -0.252 0.000 1.040 239 V CB -0.404 31.171 31.823 -0.414 0.000 0.671 239 V HN 0.340 nan 8.190 nan 0.000 0.455 240 V N -0.026 119.844 119.914 -0.074 0.000 2.261 240 V HA -0.272 3.849 4.120 0.002 0.000 0.246 240 V C 2.453 178.565 176.094 0.031 0.000 1.047 240 V CA 2.134 64.420 62.300 -0.022 0.000 1.015 240 V CB -0.705 31.102 31.823 -0.028 0.000 0.642 240 V HN 0.561 nan 8.190 nan 0.000 0.446 241 E N -0.482 119.760 120.200 0.071 0.000 2.049 241 E HA -0.284 4.067 4.350 0.002 0.000 0.198 241 E C 2.078 178.756 176.600 0.130 0.000 1.007 241 E CA 1.976 58.435 56.400 0.099 0.000 0.809 241 E CB -0.293 29.488 29.700 0.135 0.000 0.749 241 E HN 0.598 nan 8.360 nan 0.000 0.450 242 F N 1.501 121.471 119.950 0.034 0.000 2.126 242 F HA -0.183 4.346 4.527 0.002 0.000 0.299 242 F C 1.957 177.768 175.800 0.018 0.000 1.096 242 F CA 1.262 59.285 58.000 0.037 0.000 1.255 242 F CB -0.241 38.796 39.000 0.062 0.000 0.997 242 F HN -0.069 nan 8.300 nan 0.000 0.479 243 L N -0.787 120.365 121.223 -0.119 0.000 2.056 243 L HA -0.203 4.138 4.340 0.002 0.000 0.207 243 L C 2.544 179.316 176.870 -0.163 0.000 1.078 243 L CA 1.372 56.079 54.840 -0.222 0.000 0.749 243 L CB -1.015 40.995 42.059 -0.082 0.000 0.901 243 L HN 0.096 nan 8.230 nan 0.000 0.433 244 S N -0.305 115.349 115.700 -0.076 0.000 2.348 244 S HA -0.153 4.319 4.470 0.002 0.000 0.221 244 S C 2.055 176.607 174.600 -0.081 0.000 1.033 244 S CA 1.219 59.392 58.200 -0.045 0.000 1.010 244 S CB -0.280 62.913 63.200 -0.011 0.000 0.891 244 S HN 0.141 nan 8.310 nan 0.000 0.442 245 V N 2.078 121.942 119.914 -0.083 0.000 2.332 245 V HA -0.220 3.901 4.120 0.002 0.000 0.248 245 V C 2.619 178.624 176.094 -0.149 0.000 1.055 245 V CA 1.778 64.028 62.300 -0.084 0.000 1.038 245 V CB -1.158 30.651 31.823 -0.024 0.000 0.651 245 V HN 0.554 nan 8.190 nan 0.000 0.450 246 A N -0.812 121.847 122.820 -0.268 0.000 2.015 246 A HA -0.187 4.134 4.320 0.002 0.000 0.219 246 A C 2.355 179.826 177.584 -0.188 0.000 1.163 246 A CA 2.254 54.116 52.037 -0.292 0.000 0.646 246 A CB -0.707 17.965 19.000 -0.547 0.000 0.806 246 A HN 0.519 nan 8.150 nan 0.000 0.448 247 T N -0.094 114.370 114.554 -0.150 0.000 2.770 247 T HA -0.016 4.335 4.350 0.002 0.000 0.263 247 T C 1.838 176.451 174.700 -0.145 0.000 1.039 247 T CA 1.078 63.123 62.100 -0.093 0.000 1.142 247 T CB -0.299 68.569 68.868 0.000 0.000 0.868 247 T HN 0.365 nan 8.240 nan 0.000 0.435 248 L N 1.030 122.146 121.223 -0.179 0.000 2.042 248 L HA -0.101 4.240 4.340 0.002 0.000 0.210 248 L C 2.401 179.014 176.870 -0.428 0.000 1.076 248 L CA 1.142 55.802 54.840 -0.300 0.000 0.749 248 L CB -0.366 41.535 42.059 -0.264 0.000 0.893 248 L HN 0.245 nan 8.230 nan 0.000 0.432 249 L N -0.324 120.745 121.223 -0.255 0.000 1.989 249 L HA -0.268 4.073 4.340 0.002 0.000 0.211 249 L C 2.281 179.082 176.870 -0.116 0.000 1.071 249 L CA 1.914 56.666 54.840 -0.145 0.000 0.749 249 L CB -1.095 40.925 42.059 -0.065 0.000 0.890 249 L HN 0.166 nan 8.230 nan 0.000 0.431 250 L N -0.474 120.679 121.223 -0.116 0.000 2.131 250 L HA -0.202 4.139 4.340 0.002 0.000 0.210 250 L C 2.660 179.476 176.870 -0.090 0.000 1.092 250 L CA 1.293 56.082 54.840 -0.084 0.000 0.759 250 L CB -0.990 41.026 42.059 -0.071 0.000 0.903 250 L HN 0.337 nan 8.230 nan 0.000 0.435 251 I N -0.713 119.770 120.570 -0.145 0.000 2.179 251 I HA -0.304 3.867 4.170 0.002 0.000 0.242 251 I C 2.461 178.548 176.117 -0.051 0.000 1.088 251 I CA 1.303 62.525 61.300 -0.130 0.000 1.357 251 I CB -1.257 36.627 38.000 -0.193 0.000 1.051 251 I HN 0.386 nan 8.210 nan 0.000 0.409 252 H N 0.430 119.459 119.070 -0.068 0.000 2.321 252 H HA -0.190 4.368 4.556 0.002 0.000 0.295 252 H C 2.426 177.681 175.328 -0.120 0.000 1.102 252 H CA 1.162 57.169 56.048 -0.069 0.000 1.266 252 H CB -0.022 29.706 29.762 -0.057 0.000 1.363 252 H HN 0.231 nan 8.280 nan 0.000 0.492 253 L N 0.330 121.557 121.223 0.007 0.000 2.093 253 L HA -0.180 4.161 4.340 0.002 0.000 0.208 253 L C 2.808 179.618 176.870 -0.099 0.000 1.085 253 L CA 1.217 56.008 54.840 -0.081 0.000 0.755 253 L CB -0.421 41.598 42.059 -0.067 0.000 0.904 253 L HN 0.391 nan 8.230 nan 0.000 0.435 254 S N -0.237 115.421 115.700 -0.070 0.000 2.399 254 S HA -0.265 4.206 4.470 0.002 0.000 0.231 254 S C 2.008 176.562 174.600 -0.077 0.000 1.022 254 S CA 1.371 59.530 58.200 -0.069 0.000 0.983 254 S CB -0.275 62.890 63.200 -0.059 0.000 0.803 254 S HN 0.403 nan 8.310 nan 0.000 0.480 255 K N 0.573 120.934 120.400 -0.065 0.000 2.062 255 K HA 0.057 4.378 4.320 0.002 0.000 0.205 255 K C 2.382 178.903 176.600 -0.132 0.000 1.051 255 K CA 1.152 57.412 56.287 -0.046 0.000 0.941 255 K CB -0.284 32.240 32.500 0.039 0.000 0.719 255 K HN 0.488 nan 8.250 nan 0.000 0.440 256 M N 0.451 119.862 119.600 -0.315 0.000 2.117 256 M HA -0.133 4.349 4.480 0.002 0.000 0.262 256 M C 2.065 178.206 176.300 -0.265 0.000 1.065 256 M CA 1.734 56.695 55.300 -0.564 0.000 1.114 256 M CB -0.127 32.042 32.600 -0.718 0.000 1.361 256 M HN 0.263 nan 8.290 nan 0.000 0.408 257 A N -0.040 122.667 122.820 -0.187 0.000 1.940 257 A HA -0.257 4.064 4.320 0.002 0.000 0.219 257 A C 1.817 179.327 177.584 -0.124 0.000 1.176 257 A CA 2.238 54.199 52.037 -0.126 0.000 0.631 257 A CB -0.870 18.073 19.000 -0.095 0.000 0.814 257 A HN 0.669 nan 8.150 nan 0.000 0.446 258 E N 0.457 120.581 120.200 -0.126 0.000 2.031 258 E HA -0.198 4.153 4.350 0.002 0.000 0.193 258 E C 1.489 177.960 176.600 -0.216 0.000 0.994 258 E CA 1.722 58.040 56.400 -0.136 0.000 0.800 258 E CB -0.241 29.399 29.700 -0.100 0.000 0.752 258 E HN 0.544 nan 8.360 nan 0.000 0.447 259 D N -0.088 120.176 120.400 -0.227 0.000 2.087 259 D HA -0.172 4.469 4.640 0.002 0.000 0.192 259 D C 1.948 177.862 176.300 -0.643 0.000 0.993 259 D CA 1.086 54.796 54.000 -0.483 0.000 0.828 259 D CB -0.327 40.387 40.800 -0.144 0.000 0.968 259 D HN 0.187 nan 8.370 nan 0.000 0.448 260 L N 0.897 121.970 121.223 -0.250 0.000 2.083 260 L HA -0.110 4.231 4.340 0.002 0.000 0.209 260 L C 2.479 179.296 176.870 -0.089 0.000 1.083 260 L CA 0.939 55.733 54.840 -0.076 0.000 0.752 260 L CB -0.679 41.400 42.059 0.034 0.000 0.899 260 L HN 0.105 nan 8.230 nan 0.000 0.433 261 I N -1.047 119.443 120.570 -0.134 0.000 2.142 261 I HA -0.338 3.834 4.170 0.002 0.000 0.240 261 I C 2.396 178.409 176.117 -0.174 0.000 1.078 261 I CA 1.456 62.689 61.300 -0.113 0.000 1.343 261 I CB -0.191 37.745 38.000 -0.106 0.000 1.046 261 I HN 0.176 nan 8.210 nan 0.000 0.405 262 I N -0.211 120.179 120.570 -0.300 0.000 2.226 262 I HA -0.328 3.843 4.170 0.002 0.000 0.245 262 I C 2.364 178.151 176.117 -0.550 0.000 1.100 262 I CA 1.384 62.387 61.300 -0.495 0.000 1.374 262 I CB -0.433 37.191 38.000 -0.627 0.000 1.057 262 I HN 0.206 nan 8.210 nan 0.000 0.413 263 Y N 0.587 120.612 120.300 -0.459 0.000 2.497 263 Y HA -0.136 4.416 4.550 0.002 0.000 0.292 263 Y C 2.861 178.699 175.900 -0.104 0.000 1.137 263 Y CA 0.873 58.827 58.100 -0.244 0.000 1.285 263 Y CB -1.197 37.315 38.460 0.087 0.000 0.991 263 Y HN 0.296 nan 8.280 nan 0.000 0.556 264 S N -0.900 114.832 115.700 0.054 0.000 2.558 264 S HA -0.004 4.467 4.470 0.002 0.000 0.217 264 S C 0.959 175.565 174.600 0.010 0.000 0.975 264 S CA 0.035 58.264 58.200 0.048 0.000 0.912 264 S CB -1.099 62.126 63.200 0.042 0.000 0.776 264 S HN 0.383 nan 8.310 nan 0.000 0.526 265 T N 0.867 115.404 114.554 -0.029 0.000 2.855 265 T HA 0.233 4.584 4.350 0.002 0.000 0.314 265 T C 1.400 176.116 174.700 0.026 0.000 1.077 265 T CA 0.118 62.217 62.100 -0.002 0.000 1.095 265 T CB 1.018 69.896 68.868 0.017 0.000 0.987 265 T HN 0.384 nan 8.240 nan 0.000 0.546 266 S N 0.517 116.230 115.700 0.021 0.000 2.428 266 S HA -0.113 4.359 4.470 0.002 0.000 0.230 266 S C 1.603 176.205 174.600 0.004 0.000 1.014 266 S CA 0.756 58.963 58.200 0.011 0.000 0.957 266 S CB -0.563 62.641 63.200 0.007 0.000 0.784 266 S HN 0.775 nan 8.310 nan 0.000 0.499 267 E N 1.108 121.329 120.200 0.034 0.000 2.058 267 E HA 0.013 4.365 4.350 0.002 0.000 0.194 267 E C 1.523 178.077 176.600 -0.077 0.000 0.997 267 E CA 1.491 57.897 56.400 0.010 0.000 0.801 267 E CB -0.497 29.250 29.700 0.078 0.000 0.746 267 E HN 0.627 nan 8.360 nan 0.000 0.450 268 F N -0.633 119.135 119.950 -0.303 0.000 2.149 268 F HA 0.163 4.691 4.527 0.002 0.000 0.294 268 F C 1.933 177.363 175.800 -0.618 0.000 1.095 268 F CA 1.225 58.835 58.000 -0.650 0.000 1.276 268 F CB -0.597 37.920 39.000 -0.804 0.000 1.023 268 F HN 0.179 nan 8.300 nan 0.000 0.480 269 G N -0.493 108.237 108.800 -0.116 0.000 2.225 269 G HA2 -0.318 3.643 3.960 0.002 0.000 0.267 269 G HA3 -0.318 3.643 3.960 0.002 0.000 0.267 269 G C 0.833 175.791 174.900 0.097 0.000 1.024 269 G CA 0.487 45.572 45.100 -0.024 0.000 0.784 269 G HN 0.234 nan 8.290 nan 0.000 0.507 270 F N -0.645 119.314 119.950 0.015 0.000 2.234 270 F HA 0.366 4.895 4.527 0.002 0.000 0.296 270 F C 1.606 177.326 175.800 -0.134 0.000 1.089 270 F CA 1.059 58.996 58.000 -0.106 0.000 1.343 270 F CB -0.368 38.520 39.000 -0.186 0.000 1.040 270 F HN 0.470 nan 8.300 nan 0.000 0.498 271 L N -3.986 117.326 121.223 0.148 0.000 2.630 271 L HA 0.813 5.154 4.340 0.002 0.000 0.258 271 L C -0.840 176.079 176.870 0.082 0.000 1.072 271 L CA -0.721 54.164 54.840 0.074 0.000 0.885 271 L CB 1.888 44.003 42.059 0.093 0.000 1.502 271 L HN -0.368 nan 8.230 nan 0.000 0.406 272 T N 1.120 115.717 114.554 0.072 0.000 2.971 272 T HA 0.656 5.007 4.350 0.002 0.000 0.304 272 T C -0.515 174.234 174.700 0.083 0.000 1.038 272 T CA -0.516 61.625 62.100 0.068 0.000 1.007 272 T CB 1.416 70.315 68.868 0.051 0.000 1.055 272 T HN 0.628 nan 8.240 nan 0.000 0.451 273 L N 2.216 123.492 121.223 0.088 0.000 2.439 273 L HA 0.514 4.855 4.340 0.002 0.000 0.261 273 L C 1.264 178.206 176.870 0.119 0.000 1.153 273 L CA -0.853 54.054 54.840 0.111 0.000 0.808 273 L CB 0.749 42.880 42.059 0.120 0.000 1.126 273 L HN 0.770 nan 8.230 nan 0.000 0.460 274 S N -0.933 114.867 115.700 0.167 0.000 2.624 274 S HA 0.082 4.553 4.470 0.002 0.000 0.263 274 S C 0.572 175.244 174.600 0.120 0.000 1.287 274 S CA -0.781 57.509 58.200 0.149 0.000 0.990 274 S CB 1.001 64.320 63.200 0.198 0.000 0.950 274 S HN 0.607 nan 8.310 nan 0.000 0.561 275 D N 1.196 121.630 120.400 0.057 0.000 2.144 275 D HA -0.088 4.553 4.640 0.002 0.000 0.200 275 D C 2.157 178.423 176.300 -0.057 0.000 0.978 275 D CA 1.444 55.449 54.000 0.009 0.000 0.833 275 D CB -0.542 40.255 40.800 -0.004 0.000 0.961 275 D HN 0.712 nan 8.370 nan 0.000 0.470 276 A N 0.698 123.451 122.820 -0.112 0.000 1.986 276 A HA -0.166 4.156 4.320 0.002 0.000 0.220 276 A C 1.364 178.528 177.584 -0.700 0.000 1.171 276 A CA 1.164 52.963 52.037 -0.397 0.000 0.640 276 A CB -0.628 18.092 19.000 -0.467 0.000 0.811 276 A HN 0.195 nan 8.150 nan 0.000 0.451 277 F N -0.302 119.653 119.950 0.009 0.000 2.735 277 F HA 0.274 4.802 4.527 0.002 0.000 0.304 277 F C 0.934 176.737 175.800 0.005 0.000 1.119 277 F CA 0.297 58.301 58.000 0.006 0.000 1.280 277 F CB 0.329 39.334 39.000 0.008 0.000 0.994 277 F HN 0.212 nan 8.300 nan 0.000 0.520 278 S N -2.051 113.690 115.700 0.068 0.000 2.806 278 S HA 0.835 5.307 4.470 0.002 0.000 0.306 278 S C -0.478 174.130 174.600 0.012 0.000 1.167 278 S CA -0.601 57.632 58.200 0.054 0.000 0.847 278 S CB 2.563 65.799 63.200 0.061 0.000 1.216 278 S HN -0.125 nan 8.310 nan 0.000 0.532 279 T N -0.607 113.955 114.554 0.013 0.000 2.883 279 T HA 0.901 5.252 4.350 0.002 0.000 0.296 279 T C -0.202 174.501 174.700 0.005 0.000 1.117 279 T CA 0.006 62.108 62.100 0.002 0.000 1.006 279 T CB 1.538 70.407 68.868 0.002 0.000 1.191 279 T HN 1.476 nan 8.240 nan 0.000 0.508 280 G N 0.731 109.531 108.800 0.001 0.000 2.342 280 G HA2 0.560 4.521 3.960 0.002 0.000 0.297 280 G HA3 0.560 4.521 3.960 0.002 0.000 0.297 280 G C -1.420 173.480 174.900 -0.000 0.000 1.313 280 G CA -0.105 44.997 45.100 0.002 0.000 0.830 280 G HN 1.086 nan 8.290 nan 0.000 0.506 281 S N -1.617 114.083 115.700 0.001 0.000 2.569 281 S HA 0.635 5.106 4.470 0.002 0.000 0.280 281 S C 1.294 175.894 174.600 0.000 0.000 1.111 281 S CA 0.681 58.880 58.200 -0.000 0.000 0.887 281 S CB 1.642 64.841 63.200 -0.000 0.000 1.095 281 S HN 1.909 nan 8.310 nan 0.000 0.476 282 S N 1.388 117.088 115.700 -0.001 0.000 2.440 282 S HA -0.108 4.363 4.470 0.002 0.000 0.238 282 S C 1.525 176.125 174.600 0.000 0.000 1.010 282 S CA 0.795 58.995 58.200 -0.000 0.000 0.972 282 S CB -0.754 62.446 63.200 -0.001 0.000 0.774 282 S HN 0.569 nan 8.310 nan 0.000 0.501 283 L N 0.430 121.653 121.223 0.000 0.000 2.201 283 L HA 0.273 4.614 4.340 0.002 0.000 0.212 283 L C 1.475 178.346 176.870 0.001 0.000 1.105 283 L CA 1.453 56.293 54.840 0.001 0.000 0.775 283 L CB -0.677 41.382 42.059 0.000 0.000 0.913 283 L HN 0.424 nan 8.230 nan 0.000 0.440 284 M N -0.063 119.538 119.600 0.002 0.000 3.053 284 M HA 0.188 4.669 4.480 0.002 0.000 0.293 284 M C -1.528 174.774 176.300 0.004 0.000 1.470 284 M CA -0.974 54.328 55.300 0.003 0.000 0.582 284 M CB 1.331 33.932 32.600 0.003 0.000 1.435 284 M HN -0.141 nan 8.290 nan 0.000 0.451 285 P HA -0.241 nan 4.420 nan 0.000 0.219 285 P C 0.930 178.234 177.300 0.007 0.000 1.153 285 P CA 1.777 64.880 63.100 0.005 0.000 0.865 285 P CB 0.327 32.029 31.700 0.004 0.000 0.788 286 Q N -0.246 119.559 119.800 0.007 0.000 2.245 286 Q HA 0.011 4.352 4.340 0.002 0.000 0.201 286 Q C 1.203 177.210 176.000 0.012 0.000 0.955 286 Q CA 0.700 56.509 55.803 0.010 0.000 0.870 286 Q CB -0.517 28.226 28.738 0.008 0.000 0.945 286 Q HN 0.289 nan 8.270 nan 0.000 0.461 287 K N 1.491 121.896 120.400 0.010 0.000 2.416 287 K HA 0.034 4.355 4.320 0.002 0.000 0.283 287 K C -0.837 175.771 176.600 0.013 0.000 1.037 287 K CA 0.375 56.668 56.287 0.010 0.000 0.995 287 K CB 0.295 32.799 32.500 0.007 0.000 0.938 287 K HN -0.141 nan 8.250 nan 0.000 0.475 288 K N 3.935 124.346 120.400 0.017 0.000 2.413 288 K HA 0.245 4.567 4.320 0.002 0.000 0.257 288 K C -1.031 175.582 176.600 0.022 0.000 0.946 288 K CA -0.890 55.410 56.287 0.022 0.000 0.823 288 K CB 1.413 33.932 32.500 0.032 0.000 1.109 288 K HN 0.587 nan 8.250 nan 0.000 0.427 289 N N 4.524 123.236 118.700 0.019 0.000 2.414 289 N HA 0.122 4.863 4.740 0.002 0.000 0.256 289 N C -2.257 173.269 175.510 0.027 0.000 1.029 289 N CA -1.381 51.679 53.050 0.017 0.000 0.948 289 N CB 1.203 39.697 38.487 0.011 0.000 1.102 289 N HN 0.276 nan 8.380 nan 0.000 0.496 290 P HA 0.067 nan 4.420 nan 0.000 0.237 290 P C -0.227 177.092 177.300 0.033 0.000 1.701 290 P CA -0.018 63.104 63.100 0.036 0.000 0.955 290 P CB 0.039 31.750 31.700 0.018 0.000 1.937 291 D N 0.758 121.181 120.400 0.038 0.000 2.123 291 D HA -0.184 4.458 4.640 0.002 0.000 0.196 291 D C 2.256 178.584 176.300 0.046 0.000 0.992 291 D CA 2.152 56.171 54.000 0.032 0.000 0.833 291 D CB -0.260 40.556 40.800 0.026 0.000 0.954 291 D HN 0.290 nan 8.370 nan 0.000 0.455 292 S N 0.345 116.098 115.700 0.087 0.000 2.359 292 S HA -0.203 4.268 4.470 0.002 0.000 0.223 292 S C 2.122 176.753 174.600 0.051 0.000 1.039 292 S CA 0.909 59.180 58.200 0.118 0.000 1.042 292 S CB -0.870 62.480 63.200 0.249 0.000 0.915 292 S HN 0.267 nan 8.310 nan 0.000 0.439 293 L N 1.356 122.596 121.223 0.027 0.000 2.093 293 L HA -0.052 4.290 4.340 0.002 0.000 0.208 293 L C 2.948 179.807 176.870 -0.018 0.000 1.085 293 L CA 1.507 56.339 54.840 -0.013 0.000 0.755 293 L CB -0.638 41.405 42.059 -0.027 0.000 0.904 293 L HN 0.414 nan 8.230 nan 0.000 0.435 294 E N 0.247 120.443 120.200 -0.007 0.000 2.072 294 E HA -0.200 4.151 4.350 0.002 0.000 0.191 294 E C 2.359 178.955 176.600 -0.007 0.000 0.985 294 E CA 0.958 57.352 56.400 -0.011 0.000 0.801 294 E CB -0.120 29.576 29.700 -0.006 0.000 0.750 294 E HN 0.429 nan 8.360 nan 0.000 0.452 295 L N 0.854 122.079 121.223 0.004 0.000 2.042 295 L HA -0.219 4.122 4.340 0.002 0.000 0.210 295 L C 2.456 179.324 176.870 -0.003 0.000 1.076 295 L CA 1.041 55.884 54.840 0.005 0.000 0.749 295 L CB -0.334 41.735 42.059 0.017 0.000 0.893 295 L HN 0.176 nan 8.230 nan 0.000 0.432 296 I N -0.569 119.996 120.570 -0.008 0.000 2.127 296 I HA -0.348 3.823 4.170 0.002 0.000 0.241 296 I C 2.832 178.931 176.117 -0.029 0.000 1.075 296 I CA 1.397 62.684 61.300 -0.022 0.000 1.334 296 I CB -0.408 37.572 38.000 -0.034 0.000 1.040 296 I HN 0.275 nan 8.210 nan 0.000 0.405 297 R N 1.233 121.712 120.500 -0.034 0.000 2.103 297 R HA -0.217 4.124 4.340 0.002 0.000 0.242 297 R C 2.497 178.781 176.300 -0.026 0.000 1.142 297 R CA 2.216 58.293 56.100 -0.038 0.000 0.960 297 R CB -0.267 30.008 30.300 -0.042 0.000 0.858 297 R HN 0.494 nan 8.270 nan 0.000 0.439 298 S N 0.262 115.951 115.700 -0.017 0.000 2.399 298 S HA -0.071 4.400 4.470 0.002 0.000 0.231 298 S C 1.596 176.195 174.600 -0.003 0.000 1.022 298 S CA 0.768 58.963 58.200 -0.008 0.000 0.983 298 S CB -0.058 63.139 63.200 -0.004 0.000 0.803 298 S HN 0.240 nan 8.310 nan 0.000 0.480 299 K N 1.935 122.331 120.400 -0.008 0.000 2.360 299 K HA 0.211 4.532 4.320 0.002 0.000 0.201 299 K C 2.287 178.886 176.600 -0.002 0.000 1.046 299 K CA 1.014 57.297 56.287 -0.006 0.000 0.945 299 K CB -1.148 31.345 32.500 -0.011 0.000 0.750 299 K HN 0.548 nan 8.250 nan 0.000 0.464 300 A N 1.145 123.960 122.820 -0.008 0.000 1.908 300 A HA -0.104 4.217 4.320 0.002 0.000 0.218 300 A C 2.481 180.095 177.584 0.051 0.000 1.181 300 A CA 2.113 54.146 52.037 -0.006 0.000 0.627 300 A CB -1.039 17.939 19.000 -0.036 0.000 0.818 300 A HN 0.368 nan 8.150 nan 0.000 0.445 301 G N -0.838 107.996 108.800 0.056 0.000 2.414 301 G HA2 -0.239 3.722 3.960 0.002 0.000 0.215 301 G HA3 -0.239 3.722 3.960 0.002 0.000 0.215 301 G C 1.741 176.703 174.900 0.103 0.000 1.188 301 G CA 0.956 46.129 45.100 0.121 0.000 0.783 301 G HN 0.527 nan 8.290 nan 0.000 0.537 302 R N 0.011 120.535 120.500 0.039 0.000 2.094 302 R HA -0.109 4.232 4.340 0.002 0.000 0.239 302 R C 2.651 178.945 176.300 -0.009 0.000 1.137 302 R CA 1.980 58.083 56.100 0.004 0.000 0.943 302 R CB -0.579 29.719 30.300 -0.004 0.000 0.850 302 R HN 0.270 nan 8.270 nan 0.000 0.433 303 V N 0.874 120.791 119.914 0.004 0.000 2.407 303 V HA -0.230 3.891 4.120 0.002 0.000 0.248 303 V C 2.084 178.181 176.094 0.005 0.000 1.055 303 V CA 1.787 64.076 62.300 -0.018 0.000 1.049 303 V CB -0.744 31.056 31.823 -0.037 0.000 0.662 303 V HN 0.348 nan 8.190 nan 0.000 0.455 304 F N 2.333 122.236 119.950 -0.077 0.000 2.234 304 F HA 0.026 4.555 4.527 0.002 0.000 0.299 304 F C 2.096 177.860 175.800 -0.060 0.000 1.087 304 F CA 1.197 59.153 58.000 -0.072 0.000 1.340 304 F CB -0.905 38.056 39.000 -0.064 0.000 1.031 304 F HN 0.122 nan 8.300 nan 0.000 0.500 305 G N 1.021 109.635 108.800 -0.309 0.000 2.418 305 G HA2 -0.242 3.719 3.960 0.002 0.000 0.217 305 G HA3 -0.242 3.719 3.960 0.002 0.000 0.217 305 G C 1.828 176.534 174.900 -0.324 0.000 1.158 305 G CA 0.593 45.464 45.100 -0.381 0.000 0.771 305 G HN 0.209 nan 8.290 nan 0.000 0.545 306 R N -0.078 120.298 120.500 -0.205 0.000 2.091 306 R HA -0.027 4.315 4.340 0.002 0.000 0.238 306 R C 2.485 178.681 176.300 -0.174 0.000 1.136 306 R CA 1.052 57.059 56.100 -0.154 0.000 0.959 306 R CB -1.340 28.902 30.300 -0.096 0.000 0.856 306 R HN 0.459 nan 8.270 nan 0.000 0.437 307 L N 0.964 122.071 121.223 -0.194 0.000 2.046 307 L HA -0.069 4.273 4.340 0.002 0.000 0.208 307 L C 2.267 179.005 176.870 -0.220 0.000 1.077 307 L CA 2.103 56.847 54.840 -0.160 0.000 0.747 307 L CB -0.794 41.222 42.059 -0.070 0.000 0.896 307 L HN 0.163 nan 8.230 nan 0.000 0.432 308 A N -1.194 121.371 122.820 -0.424 0.000 1.877 308 A HA -0.256 4.066 4.320 0.002 0.000 0.216 308 A C 2.535 179.984 177.584 -0.224 0.000 1.186 308 A CA 2.144 53.955 52.037 -0.377 0.000 0.620 308 A CB -1.375 17.267 19.000 -0.597 0.000 0.822 308 A HN 0.595 nan 8.150 nan 0.000 0.443 309 S N -0.392 115.175 115.700 -0.221 0.000 2.365 309 S HA -0.174 4.297 4.470 0.002 0.000 0.225 309 S C 1.870 176.399 174.600 -0.118 0.000 1.039 309 S CA 1.824 59.934 58.200 -0.151 0.000 1.033 309 S CB -0.446 62.669 63.200 -0.141 0.000 0.887 309 S HN 0.349 nan 8.310 nan 0.000 0.447 310 I N 1.501 122.001 120.570 -0.116 0.000 2.394 310 I HA -0.031 4.140 4.170 0.002 0.000 0.251 310 I C 2.312 178.377 176.117 -0.087 0.000 1.136 310 I CA 0.832 62.074 61.300 -0.098 0.000 1.425 310 I CB -1.517 36.425 38.000 -0.096 0.000 1.079 310 I HN 0.352 nan 8.210 nan 0.000 0.425 311 L N -0.428 120.744 121.223 -0.086 0.000 2.046 311 L HA -0.217 4.125 4.340 0.002 0.000 0.208 311 L C 2.666 179.500 176.870 -0.060 0.000 1.077 311 L CA 1.364 56.165 54.840 -0.064 0.000 0.747 311 L CB -0.418 41.610 42.059 -0.052 0.000 0.896 311 L HN 0.205 nan 8.230 nan 0.000 0.432 312 M N -0.759 118.799 119.600 -0.070 0.000 2.132 312 M HA -0.183 4.299 4.480 0.002 0.000 0.263 312 M C 2.189 178.454 176.300 -0.058 0.000 1.065 312 M CA 1.489 56.753 55.300 -0.060 0.000 1.122 312 M CB 0.043 32.604 32.600 -0.065 0.000 1.365 312 M HN 0.010 nan 8.290 nan 0.000 0.411 313 V N 0.871 120.745 119.914 -0.067 0.000 2.332 313 V HA -0.294 3.827 4.120 0.002 0.000 0.248 313 V C 2.200 178.254 176.094 -0.067 0.000 1.055 313 V CA 1.787 64.046 62.300 -0.068 0.000 1.038 313 V CB -0.608 31.170 31.823 -0.075 0.000 0.651 313 V HN 0.532 nan 8.190 nan 0.000 0.450 314 L N -0.785 120.399 121.223 -0.065 0.000 2.270 314 L HA 0.051 4.392 4.340 0.002 0.000 0.210 314 L C 1.480 178.323 176.870 -0.046 0.000 1.104 314 L CA 0.400 55.204 54.840 -0.059 0.000 0.804 314 L CB -0.289 41.736 42.059 -0.057 0.000 0.937 314 L HN 0.130 nan 8.230 nan 0.000 0.450 315 K N 1.591 121.966 120.400 -0.041 0.000 2.453 315 K HA -0.002 4.320 4.320 0.002 0.000 0.280 315 K C 0.913 177.494 176.600 -0.030 0.000 1.045 315 K CA 1.048 57.316 56.287 -0.031 0.000 1.059 315 K CB 0.289 32.772 32.500 -0.028 0.000 0.901 315 K HN 0.307 nan 8.250 nan 0.000 0.475 316 G N 3.596 112.381 108.800 -0.025 0.000 2.179 316 G HA2 -0.261 3.700 3.960 0.002 0.000 0.260 316 G HA3 -0.261 3.700 3.960 0.002 0.000 0.260 316 G C 0.275 175.159 174.900 -0.028 0.000 0.977 316 G CA 0.294 45.380 45.100 -0.023 0.000 0.641 316 G HN 0.545 nan 8.290 nan 0.000 0.533 317 L N 2.155 123.357 121.223 -0.035 0.000 2.439 317 L HA 0.397 4.738 4.340 0.002 0.000 0.269 317 L C -0.702 176.148 176.870 -0.033 0.000 1.179 317 L CA -1.424 53.390 54.840 -0.043 0.000 0.828 317 L CB 0.452 42.475 42.059 -0.060 0.000 1.106 317 L HN 0.131 nan 8.230 nan 0.000 0.467 318 P HA 0.250 nan 4.420 nan 0.000 0.281 318 P C -0.970 176.319 177.300 -0.018 0.000 1.264 318 P CA -0.600 62.488 63.100 -0.020 0.000 0.824 318 P CB 1.393 33.082 31.700 -0.018 0.000 1.092 319 S N -0.089 115.608 115.700 -0.005 0.000 2.580 319 S HA 0.285 4.756 4.470 0.002 0.000 0.274 319 S C 1.254 175.861 174.600 0.012 0.000 1.329 319 S CA 0.043 58.246 58.200 0.005 0.000 1.036 319 S CB 0.583 63.790 63.200 0.011 0.000 0.919 319 S HN 0.730 nan 8.310 nan 0.000 0.515 320 T N 0.213 114.786 114.554 0.031 0.000 3.518 320 T HA 0.209 4.561 4.350 0.002 0.000 0.211 320 T C 0.266 174.998 174.700 0.052 0.000 0.940 320 T CA -0.264 61.864 62.100 0.047 0.000 1.307 320 T CB -0.656 68.253 68.868 0.068 0.000 1.392 320 T HN 0.467 nan 8.240 nan 0.000 0.382 321 Y N 3.456 123.755 120.300 -0.001 0.000 2.425 321 Y HA 0.510 5.061 4.550 0.002 0.000 0.331 321 Y C -0.408 175.490 175.900 -0.004 0.000 1.157 321 Y CA -0.543 57.556 58.100 -0.002 0.000 1.372 321 Y CB 0.261 38.717 38.460 -0.007 0.000 1.253 321 Y HN 0.349 nan 8.280 nan 0.000 0.536 322 N N 4.623 122.779 118.700 -0.907 0.000 2.264 322 N HA 0.106 4.847 4.740 0.002 0.000 0.288 322 N C 0.019 175.056 175.510 -0.787 0.000 1.094 322 N CA -0.738 51.963 53.050 -0.580 0.000 0.817 322 N CB 2.044 40.360 38.487 -0.284 0.000 1.604 322 N HN 0.521 nan 8.380 nan 0.000 0.473 323 K N 0.995 121.180 120.400 -0.358 0.000 2.218 323 K HA -0.133 4.188 4.320 0.002 0.000 0.205 323 K C 0.381 176.891 176.600 -0.150 0.000 1.046 323 K CA 1.631 57.823 56.287 -0.158 0.000 0.933 323 K CB -0.062 32.431 32.500 -0.011 0.000 0.728 323 K HN 0.474 nan 8.250 nan 0.000 0.454 324 D N 0.129 120.424 120.400 -0.174 0.000 2.158 324 D HA -0.190 4.451 4.640 0.002 0.000 0.197 324 D C 1.490 177.720 176.300 -0.116 0.000 0.995 324 D CA 1.141 55.069 54.000 -0.120 0.000 0.846 324 D CB -0.184 40.545 40.800 -0.117 0.000 0.941 324 D HN 0.214 nan 8.370 nan 0.000 0.456 325 L N 0.274 121.388 121.223 -0.181 0.000 2.349 325 L HA -0.192 4.150 4.340 0.002 0.000 0.220 325 L C 2.252 179.106 176.870 -0.026 0.000 1.130 325 L CA 0.792 55.561 54.840 -0.117 0.000 0.791 325 L CB -0.475 41.492 42.059 -0.153 0.000 0.918 325 L HN 0.116 nan 8.230 nan 0.000 0.444 326 Q N 0.023 119.822 119.800 -0.001 0.000 2.500 326 Q HA -0.157 4.185 4.340 0.002 0.000 0.213 326 Q C 1.593 177.621 176.000 0.047 0.000 0.974 326 Q CA 0.630 56.472 55.803 0.065 0.000 0.918 326 Q CB 0.260 29.052 28.738 0.090 0.000 0.980 326 Q HN 0.410 nan 8.270 nan 0.000 0.505 327 E N 0.676 120.874 120.200 -0.003 0.000 2.481 327 E HA -0.120 4.232 4.350 0.002 0.000 0.195 327 E C 1.115 177.686 176.600 -0.048 0.000 1.047 327 E CA 0.707 57.089 56.400 -0.030 0.000 0.867 327 E CB 0.191 29.860 29.700 -0.051 0.000 0.858 327 E HN 0.584 nan 8.360 nan 0.000 0.513 328 D N 1.252 121.632 120.400 -0.032 0.000 2.084 328 D HA -0.200 4.441 4.640 0.002 0.000 0.194 328 D C 1.589 177.877 176.300 -0.019 0.000 0.990 328 D CA 1.026 55.000 54.000 -0.043 0.000 0.826 328 D CB -0.433 40.332 40.800 -0.059 0.000 0.971 328 D HN 0.015 nan 8.370 nan 0.000 0.453 329 K N 0.451 120.864 120.400 0.021 0.000 2.049 329 K HA -0.237 4.085 4.320 0.002 0.000 0.219 329 K C 2.385 178.939 176.600 -0.077 0.000 1.056 329 K CA 2.051 58.355 56.287 0.029 0.000 0.946 329 K CB -0.221 32.375 32.500 0.160 0.000 0.723 329 K HN 0.261 nan 8.250 nan 0.000 0.453 330 E N -0.221 119.829 120.200 -0.250 0.000 2.077 330 E HA -0.197 4.154 4.350 0.002 0.000 0.193 330 E C 2.057 178.542 176.600 -0.192 0.000 0.989 330 E CA 0.968 57.106 56.400 -0.436 0.000 0.800 330 E CB -0.061 29.220 29.700 -0.698 0.000 0.746 330 E HN 0.394 nan 8.360 nan 0.000 0.452 331 A N 0.558 123.306 122.820 -0.120 0.000 1.877 331 A HA -0.166 4.155 4.320 0.002 0.000 0.216 331 A C 2.434 180.043 177.584 0.042 0.000 1.186 331 A CA 1.398 53.404 52.037 -0.052 0.000 0.620 331 A CB -0.736 18.232 19.000 -0.053 0.000 0.822 331 A HN 0.160 nan 8.150 nan 0.000 0.443 332 V N 0.335 120.302 119.914 0.088 0.000 2.255 332 V HA -0.296 3.826 4.120 0.002 0.000 0.247 332 V C 2.452 178.708 176.094 0.270 0.000 1.051 332 V CA 2.189 64.631 62.300 0.237 0.000 1.018 332 V CB -0.730 31.215 31.823 0.204 0.000 0.641 332 V HN 0.587 nan 8.190 nan 0.000 0.445 333 I N 0.437 121.101 120.570 0.156 0.000 2.208 333 I HA -0.272 3.900 4.170 0.002 0.000 0.245 333 I C 2.353 178.563 176.117 0.155 0.000 1.097 333 I CA 2.139 63.545 61.300 0.178 0.000 1.363 333 I CB -0.492 37.502 38.000 -0.010 0.000 1.051 333 I HN 0.415 nan 8.210 nan 0.000 0.413 334 D N 0.706 121.149 120.400 0.071 0.000 2.117 334 D HA -0.138 4.503 4.640 0.002 0.000 0.197 334 D C 2.102 178.452 176.300 0.083 0.000 0.987 334 D CA 1.168 55.197 54.000 0.049 0.000 0.829 334 D CB 0.126 40.920 40.800 -0.011 0.000 0.961 334 D HN 0.092 nan 8.370 nan 0.000 0.460 335 V N -0.221 119.765 119.914 0.119 0.000 2.453 335 V HA -0.147 3.974 4.120 0.002 0.000 0.247 335 V C 2.623 178.833 176.094 0.192 0.000 1.048 335 V CA 0.940 63.304 62.300 0.107 0.000 1.049 335 V CB -0.247 31.608 31.823 0.052 0.000 0.672 335 V HN 0.136 nan 8.190 nan 0.000 0.457 336 V N 0.506 120.612 119.914 0.320 0.000 2.255 336 V HA -0.287 3.834 4.120 0.002 0.000 0.247 336 V C 2.303 178.503 176.094 0.177 0.000 1.051 336 V CA 2.447 64.925 62.300 0.298 0.000 1.018 336 V CB -0.603 31.372 31.823 0.253 0.000 0.641 336 V HN 0.568 nan 8.190 nan 0.000 0.445 337 D N -0.772 119.722 120.400 0.156 0.000 2.178 337 D HA -0.106 4.536 4.640 0.002 0.000 0.202 337 D C 2.248 178.592 176.300 0.073 0.000 0.974 337 D CA 1.543 55.608 54.000 0.108 0.000 0.841 337 D CB -0.322 40.539 40.800 0.101 0.000 0.953 337 D HN 0.397 nan 8.370 nan 0.000 0.478 338 T N 1.024 115.617 114.554 0.065 0.000 2.737 338 T HA -0.028 4.323 4.350 0.002 0.000 0.265 338 T C 2.192 176.908 174.700 0.027 0.000 1.038 338 T CA 0.384 62.505 62.100 0.034 0.000 1.144 338 T CB -0.220 68.659 68.868 0.020 0.000 0.866 338 T HN 0.106 nan 8.240 nan 0.000 0.434 339 L N 0.709 121.958 121.223 0.044 0.000 2.046 339 L HA -0.149 4.192 4.340 0.002 0.000 0.208 339 L C 2.887 179.783 176.870 0.044 0.000 1.077 339 L CA 1.304 56.167 54.840 0.038 0.000 0.747 339 L CB -0.885 41.214 42.059 0.066 0.000 0.896 339 L HN 0.319 nan 8.230 nan 0.000 0.432 340 T N -0.339 114.256 114.554 0.068 0.000 2.684 340 T HA -0.194 4.158 4.350 0.002 0.000 0.267 340 T C 1.879 176.529 174.700 -0.084 0.000 1.036 340 T CA 1.417 63.548 62.100 0.052 0.000 1.148 340 T CB -0.190 68.739 68.868 0.101 0.000 0.863 340 T HN 0.476 nan 8.240 nan 0.000 0.436 341 A N 0.798 123.594 122.820 -0.040 0.000 1.840 341 A HA 0.018 4.339 4.320 0.002 0.000 0.214 341 A C 2.580 180.132 177.584 -0.053 0.000 1.198 341 A CA 1.110 53.116 52.037 -0.051 0.000 0.608 341 A CB -1.147 17.849 19.000 -0.007 0.000 0.839 341 A HN 0.287 nan 8.150 nan 0.000 0.443 342 V N 0.341 120.237 119.914 -0.030 0.000 2.278 342 V HA -0.334 3.787 4.120 0.002 0.000 0.251 342 V C 2.639 178.701 176.094 -0.054 0.000 1.062 342 V CA 2.342 64.623 62.300 -0.031 0.000 1.038 342 V CB -0.743 31.066 31.823 -0.024 0.000 0.646 342 V HN 0.578 nan 8.190 nan 0.000 0.447 343 L N -1.046 120.141 121.223 -0.060 0.000 2.046 343 L HA -0.257 4.084 4.340 0.002 0.000 0.208 343 L C 2.631 179.438 176.870 -0.104 0.000 1.077 343 L CA 1.774 56.578 54.840 -0.060 0.000 0.747 343 L CB -0.573 41.483 42.059 -0.005 0.000 0.896 343 L HN 0.378 nan 8.230 nan 0.000 0.432 344 Q N -0.779 118.912 119.800 -0.182 0.000 2.079 344 Q HA -0.163 4.178 4.340 0.002 0.000 0.200 344 Q C 2.372 178.318 176.000 -0.092 0.000 0.974 344 Q CA 1.344 57.042 55.803 -0.175 0.000 0.840 344 Q CB -0.114 28.470 28.738 -0.257 0.000 0.898 344 Q HN 0.327 nan 8.270 nan 0.000 0.430 345 V N 0.932 120.814 119.914 -0.054 0.000 2.407 345 V HA -0.296 3.826 4.120 0.002 0.000 0.248 345 V C 2.208 178.171 176.094 -0.219 0.000 1.055 345 V CA 1.800 64.085 62.300 -0.025 0.000 1.049 345 V CB -0.910 30.952 31.823 0.064 0.000 0.662 345 V HN 0.402 nan 8.190 nan 0.000 0.455 346 A N -0.372 122.353 122.820 -0.158 0.000 1.858 346 A HA -0.239 4.083 4.320 0.002 0.000 0.216 346 A C 2.413 179.869 177.584 -0.213 0.000 1.190 346 A CA 2.551 54.480 52.037 -0.179 0.000 0.617 346 A CB -1.154 17.773 19.000 -0.123 0.000 0.827 346 A HN 0.467 nan 8.150 nan 0.000 0.443 347 T N -0.135 114.323 114.554 -0.160 0.000 2.699 347 T HA -0.128 4.224 4.350 0.002 0.000 0.268 347 T C 1.897 176.481 174.700 -0.193 0.000 1.036 347 T CA 1.733 63.755 62.100 -0.129 0.000 1.147 347 T CB -0.680 68.148 68.868 -0.067 0.000 0.862 347 T HN 0.623 nan 8.240 nan 0.000 0.446 348 G N 0.464 109.079 108.800 -0.308 0.000 2.408 348 G HA2 -0.134 3.827 3.960 0.002 0.000 0.217 348 G HA3 -0.134 3.827 3.960 0.002 0.000 0.217 348 G C 1.701 176.126 174.900 -0.790 0.000 1.150 348 G CA 0.681 45.492 45.100 -0.482 0.000 0.776 348 G HN 0.438 nan 8.290 nan 0.000 0.542 349 V N 1.385 120.780 119.914 -0.866 0.000 2.307 349 V HA -0.114 4.008 4.120 0.002 0.000 0.245 349 V C 2.788 178.755 176.094 -0.212 0.000 1.045 349 V CA 1.086 63.044 62.300 -0.570 0.000 1.024 349 V CB -0.267 31.328 31.823 -0.380 0.000 0.651 349 V HN 0.256 nan 8.190 nan 0.000 0.449 350 I N 1.160 121.637 120.570 -0.155 0.000 2.113 350 I HA -0.199 3.972 4.170 0.002 0.000 0.238 350 I C 2.808 178.928 176.117 0.004 0.000 1.070 350 I CA 2.273 63.551 61.300 -0.035 0.000 1.332 350 I CB -1.667 36.304 38.000 -0.050 0.000 1.044 350 I HN 0.525 nan 8.210 nan 0.000 0.402 351 S N 0.479 116.160 115.700 -0.032 0.000 2.383 351 S HA -0.179 4.292 4.470 0.002 0.000 0.229 351 S C 1.823 176.445 174.600 0.037 0.000 1.030 351 S CA 1.814 60.020 58.200 0.009 0.000 1.002 351 S CB -1.219 61.980 63.200 -0.003 0.000 0.829 351 S HN 0.638 nan 8.310 nan 0.000 0.467 352 T N 0.027 114.597 114.554 0.026 0.000 3.086 352 T HA 0.419 4.770 4.350 0.002 0.000 0.250 352 T C 0.440 175.197 174.700 0.095 0.000 1.074 352 T CA -0.353 61.798 62.100 0.084 0.000 0.988 352 T CB -0.804 68.160 68.868 0.161 0.000 0.988 352 T HN 0.462 nan 8.240 nan 0.000 0.530 353 L N 0.606 121.879 121.223 0.084 0.000 2.417 353 L HA 0.549 4.891 4.340 0.002 0.000 0.268 353 L C -0.335 176.598 176.870 0.105 0.000 1.158 353 L CA -0.481 54.422 54.840 0.105 0.000 0.819 353 L CB 0.232 42.366 42.059 0.125 0.000 1.112 353 L HN 0.047 nan 8.230 nan 0.000 0.458 354 Q N 3.855 123.706 119.800 0.084 0.000 2.282 354 Q HA 0.666 5.007 4.340 0.002 0.000 0.260 354 Q C -0.512 175.502 176.000 0.023 0.000 0.964 354 Q CA -0.652 55.184 55.803 0.055 0.000 0.880 354 Q CB 2.449 31.212 28.738 0.042 0.000 1.286 354 Q HN 0.822 nan 8.270 nan 0.000 0.445 355 I N -1.876 118.675 120.570 -0.031 0.000 2.822 355 I HA 0.632 4.804 4.170 0.002 0.000 0.312 355 I C -0.271 175.773 176.117 -0.121 0.000 1.011 355 I CA -0.775 60.439 61.300 -0.143 0.000 1.105 355 I CB 2.063 39.845 38.000 -0.363 0.000 1.291 355 I HN 0.386 nan 8.210 nan 0.000 0.474 356 S N 2.466 118.080 115.700 -0.143 0.000 2.577 356 S HA 0.359 4.830 4.470 0.002 0.000 0.294 356 S C 0.623 175.133 174.600 -0.150 0.000 1.161 356 S CA -0.768 57.376 58.200 -0.093 0.000 1.143 356 S CB 0.488 63.674 63.200 -0.024 0.000 0.991 356 S HN 0.787 nan 8.310 nan 0.000 0.475 357 K N 2.721 123.032 120.400 -0.147 0.000 2.032 357 K HA -0.199 4.122 4.320 0.002 0.000 0.209 357 K C 1.887 178.411 176.600 -0.127 0.000 1.048 357 K CA 1.848 58.040 56.287 -0.159 0.000 0.927 357 K CB -0.159 32.279 32.500 -0.103 0.000 0.712 357 K HN 0.803 nan 8.250 nan 0.000 0.441 358 E N 1.244 121.397 120.200 -0.079 0.000 2.065 358 E HA -0.263 4.088 4.350 0.002 0.000 0.201 358 E C 1.753 178.321 176.600 -0.054 0.000 1.016 358 E CA 1.761 58.128 56.400 -0.055 0.000 0.818 358 E CB 0.021 29.702 29.700 -0.031 0.000 0.749 358 E HN 0.225 nan 8.360 nan 0.000 0.453 359 N N -0.125 118.557 118.700 -0.029 0.000 2.188 359 N HA -0.115 4.626 4.740 0.002 0.000 0.184 359 N C 1.818 177.338 175.510 0.017 0.000 1.018 359 N CA 1.250 54.322 53.050 0.038 0.000 0.858 359 N CB -0.230 38.329 38.487 0.120 0.000 0.989 359 N HN 0.314 nan 8.380 nan 0.000 0.426 360 M N 0.421 119.913 119.600 -0.181 0.000 2.213 360 M HA -0.092 4.389 4.480 0.002 0.000 0.263 360 M C 1.922 178.007 176.300 -0.357 0.000 1.062 360 M CA 1.167 56.158 55.300 -0.515 0.000 1.105 360 M CB 0.046 32.273 32.600 -0.622 0.000 1.385 360 M HN 0.058 nan 8.290 nan 0.000 0.417 361 E N 0.485 120.547 120.200 -0.231 0.000 2.076 361 E HA -0.121 4.230 4.350 0.002 0.000 0.190 361 E C 1.763 178.251 176.600 -0.187 0.000 0.979 361 E CA 1.008 57.284 56.400 -0.207 0.000 0.807 361 E CB 0.034 29.661 29.700 -0.121 0.000 0.761 361 E HN 0.415 nan 8.360 nan 0.000 0.454 362 K N 0.165 120.502 120.400 -0.105 0.000 2.281 362 K HA -0.098 4.224 4.320 0.002 0.000 0.203 362 K C 1.880 178.429 176.600 -0.086 0.000 1.046 362 K CA 0.846 57.092 56.287 -0.070 0.000 0.938 362 K CB -0.016 32.466 32.500 -0.029 0.000 0.737 362 K HN 0.024 nan 8.250 nan 0.000 0.458 363 A N 1.011 123.774 122.820 -0.094 0.000 2.066 363 A HA 0.010 4.331 4.320 0.002 0.000 0.218 363 A C 0.906 178.369 177.584 -0.202 0.000 1.157 363 A CA 0.345 52.338 52.037 -0.073 0.000 0.670 363 A CB -0.181 18.868 19.000 0.082 0.000 0.804 363 A HN 0.134 nan 8.150 nan 0.000 0.453 364 L N 2.111 123.100 121.223 -0.390 0.000 2.418 364 L HA 0.220 4.562 4.340 0.002 0.000 0.274 364 L C 0.579 177.204 176.870 -0.408 0.000 1.135 364 L CA -0.148 54.273 54.840 -0.699 0.000 0.870 364 L CB 0.420 41.519 42.059 -1.600 0.000 1.154 364 L HN 0.389 nan 8.230 nan 0.000 0.462 365 T N -0.166 114.329 114.554 -0.100 0.000 2.932 365 T HA 0.439 4.791 4.350 0.002 0.000 0.289 365 T C -1.819 173.082 174.700 0.336 0.000 1.039 365 T CA -1.894 60.288 62.100 0.137 0.000 1.024 365 T CB 2.144 71.039 68.868 0.045 0.000 1.090 365 T HN 0.322 nan 8.240 nan 0.000 0.496 366 P HA -0.050 nan 4.420 nan 0.000 0.218 366 P C 0.925 178.313 177.300 0.147 0.000 1.149 366 P CA 1.085 64.294 63.100 0.182 0.000 0.817 366 P CB 0.169 31.891 31.700 0.036 0.000 0.785 367 E N -0.049 120.208 120.200 0.096 0.000 2.219 367 E HA -0.134 4.217 4.350 0.002 0.000 0.198 367 E C 2.056 178.712 176.600 0.093 0.000 0.998 367 E CA 1.313 57.754 56.400 0.069 0.000 0.818 367 E CB -1.014 28.709 29.700 0.039 0.000 0.741 367 E HN 0.337 nan 8.360 nan 0.000 0.477 368 M N -0.406 119.270 119.600 0.126 0.000 2.686 368 M HA 0.015 4.496 4.480 0.002 0.000 0.246 368 M C 0.817 177.213 176.300 0.160 0.000 1.096 368 M CA 0.703 56.080 55.300 0.129 0.000 1.076 368 M CB 0.223 32.898 32.600 0.125 0.000 1.504 368 M HN 0.057 nan 8.290 nan 0.000 0.524 369 L N -0.942 120.384 121.223 0.172 0.000 2.769 369 L HA 0.272 4.614 4.340 0.002 0.000 0.240 369 L C 2.254 179.190 176.870 0.109 0.000 1.163 369 L CA -0.372 54.551 54.840 0.138 0.000 0.962 369 L CB -0.312 41.827 42.059 0.134 0.000 1.258 369 L HN 0.184 nan 8.230 nan 0.000 0.513 370 A N 0.053 122.936 122.820 0.106 0.000 1.930 370 A HA -0.157 4.164 4.320 0.002 0.000 0.217 370 A C 2.323 179.938 177.584 0.052 0.000 1.175 370 A CA 2.191 54.272 52.037 0.073 0.000 0.627 370 A CB -0.521 18.500 19.000 0.035 0.000 0.815 370 A HN 0.303 nan 8.150 nan 0.000 0.443 371 T N 0.350 114.948 114.554 0.073 0.000 2.708 371 T HA -0.130 4.221 4.350 0.002 0.000 0.266 371 T C 1.511 176.274 174.700 0.105 0.000 1.037 371 T CA 1.686 63.847 62.100 0.101 0.000 1.146 371 T CB -0.432 68.521 68.868 0.142 0.000 0.865 371 T HN 0.497 nan 8.240 nan 0.000 0.435 372 D N 0.969 121.420 120.400 0.084 0.000 2.117 372 D HA -0.044 4.598 4.640 0.002 0.000 0.197 372 D C 1.963 178.290 176.300 0.045 0.000 0.987 372 D CA 0.515 54.546 54.000 0.051 0.000 0.829 372 D CB -0.552 40.248 40.800 0.000 0.000 0.961 372 D HN 0.187 nan 8.370 nan 0.000 0.460 373 L N 0.536 121.768 121.223 0.014 0.000 2.187 373 L HA -0.079 4.263 4.340 0.002 0.000 0.213 373 L C 1.973 178.961 176.870 0.197 0.000 1.100 373 L CA 1.384 56.260 54.840 0.060 0.000 0.765 373 L CB -0.466 41.623 42.059 0.050 0.000 0.904 373 L HN -0.020 nan 8.230 nan 0.000 0.437 374 A N -0.966 121.934 122.820 0.132 0.000 1.930 374 A HA -0.031 4.290 4.320 0.002 0.000 0.215 374 A C 2.164 179.835 177.584 0.145 0.000 1.176 374 A CA 1.317 53.426 52.037 0.121 0.000 0.632 374 A CB -0.645 18.390 19.000 0.058 0.000 0.819 374 A HN 0.441 nan 8.150 nan 0.000 0.445 375 L N -1.784 119.524 121.223 0.142 0.000 2.201 375 L HA -0.158 4.183 4.340 0.002 0.000 0.212 375 L C 2.473 179.386 176.870 0.072 0.000 1.105 375 L CA 1.317 56.219 54.840 0.103 0.000 0.775 375 L CB -0.593 41.502 42.059 0.060 0.000 0.913 375 L HN 0.607 nan 8.230 nan 0.000 0.440 376 Y N 0.925 121.226 120.300 0.002 0.000 2.128 376 Y HA -0.279 4.272 4.550 0.002 0.000 0.284 376 Y C 2.304 178.185 175.900 -0.031 0.000 1.154 376 Y CA 1.681 59.775 58.100 -0.009 0.000 1.149 376 Y CB -0.140 38.339 38.460 0.031 0.000 0.976 376 Y HN -0.002 nan 8.280 nan 0.000 0.505 377 L N -1.238 120.026 121.223 0.069 0.000 2.056 377 L HA -0.210 4.131 4.340 0.002 0.000 0.207 377 L C 2.393 179.191 176.870 -0.119 0.000 1.078 377 L CA 1.066 55.843 54.840 -0.106 0.000 0.749 377 L CB -0.876 41.122 42.059 -0.102 0.000 0.901 377 L HN 0.142 nan 8.230 nan 0.000 0.433 378 V N 0.129 120.022 119.914 -0.035 0.000 2.255 378 V HA -0.305 3.816 4.120 0.002 0.000 0.247 378 V C 2.539 178.590 176.094 -0.072 0.000 1.051 378 V CA 1.823 64.118 62.300 -0.010 0.000 1.018 378 V CB -0.625 31.238 31.823 0.067 0.000 0.641 378 V HN 0.432 nan 8.190 nan 0.000 0.445 379 R N -0.205 120.225 120.500 -0.116 0.000 2.293 379 R HA -0.093 4.248 4.340 0.002 0.000 0.219 379 R C 1.656 177.849 176.300 -0.178 0.000 1.091 379 R CA 0.753 56.767 56.100 -0.144 0.000 1.004 379 R CB -0.179 30.023 30.300 -0.164 0.000 0.865 379 R HN 0.472 nan 8.270 nan 0.000 0.469 380 K N -0.585 119.684 120.400 -0.217 0.000 2.437 380 K HA 0.110 4.432 4.320 0.002 0.000 0.205 380 K C 0.520 177.042 176.600 -0.131 0.000 1.026 380 K CA 0.396 56.560 56.287 -0.205 0.000 1.153 380 K CB 1.211 33.539 32.500 -0.287 0.000 0.863 380 K HN 0.309 nan 8.250 nan 0.000 0.502 381 G N 1.669 110.410 108.800 -0.099 0.000 2.176 381 G HA2 -0.281 3.680 3.960 0.002 0.000 0.232 381 G HA3 -0.281 3.680 3.960 0.002 0.000 0.232 381 G C 0.022 174.892 174.900 -0.050 0.000 0.986 381 G CA -0.015 45.045 45.100 -0.065 0.000 0.643 381 G HN 0.324 nan 8.290 nan 0.000 0.522 382 M N 1.536 121.102 119.600 -0.057 0.000 2.235 382 M HA 0.545 5.026 4.480 0.002 0.000 0.351 382 M C -2.199 174.107 176.300 0.010 0.000 1.178 382 M CA -1.721 53.558 55.300 -0.036 0.000 1.143 382 M CB 1.013 33.575 32.600 -0.064 0.000 1.530 382 M HN -0.059 nan 8.290 nan 0.000 0.461 383 P HA 0.034 nan 4.420 nan 0.000 0.271 383 P C -0.106 177.274 177.300 0.133 0.000 1.216 383 P CA -0.202 62.943 63.100 0.075 0.000 0.776 383 P CB 0.355 32.087 31.700 0.052 0.000 0.881 384 F N 3.896 123.852 119.950 0.010 0.000 2.032 384 F HA -0.337 4.192 4.527 0.002 0.000 0.297 384 F C 2.058 177.896 175.800 0.063 0.000 1.125 384 F CA 2.009 60.030 58.000 0.036 0.000 1.202 384 F CB -0.311 38.705 39.000 0.026 0.000 0.958 384 F HN 0.224 nan 8.300 nan 0.000 0.491 385 R N 0.390 120.883 120.500 -0.012 0.000 2.094 385 R HA -0.247 4.094 4.340 0.002 0.000 0.239 385 R C 2.220 178.471 176.300 -0.082 0.000 1.137 385 R CA 1.915 57.932 56.100 -0.139 0.000 0.943 385 R CB -1.589 28.692 30.300 -0.031 0.000 0.850 385 R HN 0.584 nan 8.270 nan 0.000 0.433 386 Q N 0.072 119.857 119.800 -0.024 0.000 2.124 386 Q HA -0.067 4.274 4.340 0.002 0.000 0.202 386 Q C 1.868 177.859 176.000 -0.014 0.000 0.977 386 Q CA 1.751 57.546 55.803 -0.012 0.000 0.850 386 Q CB -0.053 28.682 28.738 -0.006 0.000 0.901 386 Q HN 0.369 nan 8.270 nan 0.000 0.429 387 A N 0.351 123.158 122.820 -0.020 0.000 1.929 387 A HA -0.207 4.114 4.320 0.002 0.000 0.216 387 A C 2.032 179.604 177.584 -0.021 0.000 1.176 387 A CA 1.428 53.457 52.037 -0.014 0.000 0.628 387 A CB -0.905 18.107 19.000 0.020 0.000 0.816 387 A HN 0.629 nan 8.150 nan 0.000 0.444 388 H N 0.028 118.961 119.070 -0.229 0.000 2.326 388 H HA -0.093 4.464 4.556 0.002 0.000 0.301 388 H C 2.047 177.303 175.328 -0.120 0.000 1.081 388 H CA 2.123 58.016 56.048 -0.258 0.000 1.334 388 H CB -0.484 28.953 29.762 -0.541 0.000 1.385 388 H HN 0.365 nan 8.280 nan 0.000 0.504 389 T N 1.092 115.720 114.554 0.123 0.000 2.665 389 T HA -0.163 4.188 4.350 0.002 0.000 0.268 389 T C 2.183 176.907 174.700 0.040 0.000 1.035 389 T CA 1.774 63.930 62.100 0.093 0.000 1.151 389 T CB -0.662 68.234 68.868 0.047 0.000 0.862 389 T HN 0.543 nan 8.240 nan 0.000 0.438 390 A N 0.582 123.426 122.820 0.039 0.000 1.908 390 A HA -0.114 4.207 4.320 0.002 0.000 0.218 390 A C 2.557 180.215 177.584 0.122 0.000 1.181 390 A CA 2.243 54.331 52.037 0.085 0.000 0.627 390 A CB -1.073 17.971 19.000 0.074 0.000 0.818 390 A HN 0.469 nan 8.150 nan 0.000 0.445 391 S N -0.810 114.930 115.700 0.068 0.000 2.423 391 S HA 0.001 4.473 4.470 0.002 0.000 0.231 391 S C 1.947 176.539 174.600 -0.012 0.000 1.014 391 S CA 1.445 59.675 58.200 0.050 0.000 0.965 391 S CB -0.564 62.617 63.200 -0.032 0.000 0.785 391 S HN 0.714 nan 8.310 nan 0.000 0.495 392 G N 1.160 109.927 108.800 -0.054 0.000 2.408 392 G HA2 -0.154 3.807 3.960 0.002 0.000 0.217 392 G HA3 -0.154 3.807 3.960 0.002 0.000 0.217 392 G C 1.534 176.458 174.900 0.040 0.000 1.150 392 G CA 0.553 45.638 45.100 -0.025 0.000 0.776 392 G HN 0.517 nan 8.290 nan 0.000 0.542 393 K N 0.595 121.025 120.400 0.050 0.000 2.097 393 K HA 0.075 4.396 4.320 0.002 0.000 0.205 393 K C 2.917 179.565 176.600 0.080 0.000 1.050 393 K CA 0.895 57.223 56.287 0.068 0.000 0.938 393 K CB -0.180 32.357 32.500 0.062 0.000 0.718 393 K HN 0.265 nan 8.250 nan 0.000 0.442 394 A N 1.188 124.043 122.820 0.058 0.000 1.933 394 A HA -0.113 4.208 4.320 0.002 0.000 0.218 394 A C 2.385 179.972 177.584 0.005 0.000 1.175 394 A CA 1.324 53.366 52.037 0.009 0.000 0.628 394 A CB -0.590 18.396 19.000 -0.023 0.000 0.814 394 A HN 0.057 nan 8.150 nan 0.000 0.444 395 V N -0.348 119.582 119.914 0.026 0.000 2.307 395 V HA -0.268 3.853 4.120 0.002 0.000 0.245 395 V C 2.540 178.650 176.094 0.027 0.000 1.045 395 V CA 2.125 64.435 62.300 0.016 0.000 1.024 395 V CB -1.030 30.806 31.823 0.022 0.000 0.651 395 V HN 0.781 nan 8.190 nan 0.000 0.449 396 H N -0.187 118.873 119.070 -0.017 0.000 2.353 396 H HA -0.135 4.423 4.556 0.002 0.000 0.300 396 H C 2.372 177.687 175.328 -0.021 0.000 1.090 396 H CA 2.061 58.100 56.048 -0.014 0.000 1.327 396 H CB -0.035 29.724 29.762 -0.005 0.000 1.383 396 H HN 0.337 nan 8.280 nan 0.000 0.508 397 L N 0.349 121.623 121.223 0.086 0.000 2.012 397 L HA -0.213 4.128 4.340 0.002 0.000 0.210 397 L C 2.878 179.710 176.870 -0.062 0.000 1.073 397 L CA 1.423 56.278 54.840 0.024 0.000 0.748 397 L CB -0.605 41.467 42.059 0.021 0.000 0.891 397 L HN 0.336 nan 8.230 nan 0.000 0.431 398 A N -0.398 122.377 122.820 -0.074 0.000 1.908 398 A HA -0.276 4.045 4.320 0.002 0.000 0.218 398 A C 2.008 179.524 177.584 -0.114 0.000 1.181 398 A CA 1.981 53.959 52.037 -0.098 0.000 0.627 398 A CB -0.577 18.363 19.000 -0.101 0.000 0.818 398 A HN 0.581 nan 8.150 nan 0.000 0.445 399 E N -0.930 119.183 120.200 -0.146 0.000 2.058 399 E HA -0.147 4.205 4.350 0.002 0.000 0.194 399 E C 2.130 178.625 176.600 -0.176 0.000 0.997 399 E CA 1.617 57.913 56.400 -0.172 0.000 0.801 399 E CB -0.399 29.153 29.700 -0.246 0.000 0.746 399 E HN 0.611 nan 8.360 nan 0.000 0.450 400 T N 1.365 115.790 114.554 -0.214 0.000 2.607 400 T HA -0.178 4.173 4.350 0.002 0.000 0.267 400 T C 1.627 176.274 174.700 -0.088 0.000 1.049 400 T CA 1.396 63.410 62.100 -0.144 0.000 1.162 400 T CB -0.151 68.663 68.868 -0.091 0.000 0.863 400 T HN 0.084 nan 8.240 nan 0.000 0.424 401 K N 0.501 120.854 120.400 -0.079 0.000 2.525 401 K HA 0.194 4.515 4.320 0.002 0.000 0.192 401 K C 1.236 177.794 176.600 -0.070 0.000 1.029 401 K CA 0.329 56.576 56.287 -0.066 0.000 1.029 401 K CB -0.026 32.435 32.500 -0.065 0.000 0.814 401 K HN 0.460 nan 8.250 nan 0.000 0.503 402 G N 2.729 111.481 108.800 -0.080 0.000 2.273 402 G HA2 -0.257 3.704 3.960 0.002 0.000 0.280 402 G HA3 -0.257 3.704 3.960 0.002 0.000 0.280 402 G C 0.092 174.948 174.900 -0.074 0.000 1.047 402 G CA 0.851 45.906 45.100 -0.074 0.000 0.869 402 G HN 0.493 nan 8.290 nan 0.000 0.502 403 I N -4.099 116.419 120.570 -0.086 0.000 3.457 403 I HA 0.947 5.119 4.170 0.002 0.000 0.307 403 I C 0.309 176.361 176.117 -0.109 0.000 1.138 403 I CA -1.319 59.924 61.300 -0.094 0.000 0.974 403 I CB 1.672 39.610 38.000 -0.104 0.000 1.324 403 I HN 0.445 nan 8.210 nan 0.000 0.485 404 A N 1.155 123.897 122.820 -0.129 0.000 2.286 404 A HA 0.510 4.831 4.320 0.002 0.000 0.286 404 A C 1.005 178.448 177.584 -0.234 0.000 1.097 404 A CA -0.562 51.386 52.037 -0.149 0.000 0.821 404 A CB 0.423 19.341 19.000 -0.138 0.000 1.076 404 A HN 0.902 nan 8.150 nan 0.000 0.490 405 I N -0.558 119.862 120.570 -0.250 0.000 2.567 405 I HA -0.194 3.977 4.170 0.002 0.000 0.257 405 I C 1.484 177.091 176.117 -0.849 0.000 1.184 405 I CA 1.893 62.977 61.300 -0.359 0.000 1.451 405 I CB -0.579 37.330 38.000 -0.152 0.000 1.089 405 I HN 0.697 nan 8.210 nan 0.000 0.441 406 N N 1.369 119.435 118.700 -1.056 0.000 2.494 406 N HA -0.159 4.582 4.740 0.002 0.000 0.182 406 N C 0.931 176.024 175.510 -0.695 0.000 1.076 406 N CA 1.036 53.197 53.050 -1.481 0.000 0.908 406 N CB -0.991 36.971 38.487 -0.876 0.000 0.967 406 N HN 0.634 nan 8.380 nan 0.000 0.449 407 N N -0.179 118.246 118.700 -0.457 0.000 2.325 407 N HA 0.194 4.935 4.740 0.002 0.000 0.182 407 N C -0.001 175.369 175.510 -0.232 0.000 1.088 407 N CA -0.332 52.554 53.050 -0.272 0.000 0.879 407 N CB 0.535 38.905 38.487 -0.196 0.000 0.983 407 N HN 0.069 nan 8.380 nan 0.000 0.471 408 L N 1.125 122.184 121.223 -0.275 0.000 2.516 408 L HA -0.030 4.311 4.340 0.002 0.000 0.288 408 L C 0.855 177.622 176.870 -0.172 0.000 1.246 408 L CA 0.509 55.227 54.840 -0.204 0.000 0.844 408 L CB 0.311 42.238 42.059 -0.220 0.000 1.106 408 L HN 0.045 nan 8.230 nan 0.000 0.509 409 T N 1.348 115.827 114.554 -0.125 0.000 2.918 409 T HA 0.158 4.509 4.350 0.002 0.000 0.283 409 T C 0.823 175.470 174.700 -0.089 0.000 1.001 409 T CA -0.634 61.410 62.100 -0.093 0.000 1.041 409 T CB 1.312 70.141 68.868 -0.065 0.000 1.028 409 T HN 0.456 nan 8.240 nan 0.000 0.511 410 L N 2.478 123.665 121.223 -0.060 0.000 2.046 410 L HA 0.008 4.350 4.340 0.002 0.000 0.208 410 L C 2.389 179.249 176.870 -0.017 0.000 1.077 410 L CA 1.936 56.752 54.840 -0.039 0.000 0.747 410 L CB -0.592 41.462 42.059 -0.009 0.000 0.896 410 L HN 0.831 nan 8.230 nan 0.000 0.432 411 E N -0.840 119.352 120.200 -0.013 0.000 2.110 411 E HA -0.260 4.092 4.350 0.002 0.000 0.193 411 E C 1.689 178.286 176.600 -0.005 0.000 0.988 411 E CA 1.389 57.789 56.400 0.001 0.000 0.804 411 E CB -0.076 29.621 29.700 -0.004 0.000 0.745 411 E HN 0.575 nan 8.360 nan 0.000 0.458 412 D N 0.628 121.008 120.400 -0.033 0.000 2.087 412 D HA -0.182 4.460 4.640 0.002 0.000 0.192 412 D C 2.195 178.468 176.300 -0.046 0.000 0.993 412 D CA 1.150 55.123 54.000 -0.045 0.000 0.828 412 D CB -0.304 40.449 40.800 -0.079 0.000 0.968 412 D HN 0.252 nan 8.370 nan 0.000 0.448 413 L N 0.633 121.791 121.223 -0.108 0.000 2.083 413 L HA -0.163 4.178 4.340 0.002 0.000 0.209 413 L C 2.484 179.424 176.870 0.118 0.000 1.083 413 L CA 0.894 55.622 54.840 -0.186 0.000 0.752 413 L CB -0.397 41.324 42.059 -0.563 0.000 0.899 413 L HN -0.050 nan 8.230 nan 0.000 0.433 414 K N 0.438 120.909 120.400 0.118 0.000 2.032 414 K HA -0.172 4.149 4.320 0.002 0.000 0.209 414 K C 2.322 179.002 176.600 0.133 0.000 1.048 414 K CA 1.850 58.236 56.287 0.164 0.000 0.927 414 K CB -0.652 31.906 32.500 0.096 0.000 0.712 414 K HN 0.423 nan 8.250 nan 0.000 0.441 415 S N 0.489 116.239 115.700 0.083 0.000 2.488 415 S HA -0.114 4.357 4.470 0.002 0.000 0.246 415 S C 1.907 176.559 174.600 0.086 0.000 0.992 415 S CA 0.934 59.173 58.200 0.065 0.000 0.963 415 S CB -0.411 62.812 63.200 0.038 0.000 0.754 415 S HN 0.266 nan 8.310 nan 0.000 0.519 416 I N -0.297 120.358 120.570 0.141 0.000 2.947 416 I HA 0.207 4.379 4.170 0.002 0.000 0.263 416 I C 0.995 177.215 176.117 0.171 0.000 1.130 416 I CA 0.341 61.741 61.300 0.167 0.000 1.448 416 I CB 0.206 38.346 38.000 0.233 0.000 1.222 416 I HN 0.345 nan 8.210 nan 0.000 0.453 417 S N 0.868 116.713 115.700 0.241 0.000 2.572 417 S HA 0.359 4.831 4.470 0.002 0.000 0.274 417 S C -2.211 172.445 174.600 0.093 0.000 1.150 417 S CA -1.233 57.016 58.200 0.081 0.000 0.944 417 S CB 1.812 64.931 63.200 -0.135 0.000 1.071 417 S HN -0.110 nan 8.310 nan 0.000 0.479 418 P HA 0.017 nan 4.420 nan 0.000 0.230 418 P C 1.404 178.725 177.300 0.034 0.000 1.158 418 P CA 0.411 63.542 63.100 0.053 0.000 0.769 418 P CB 0.122 31.839 31.700 0.028 0.000 0.807 419 L N -1.558 119.632 121.223 -0.054 0.000 2.275 419 L HA 0.004 4.345 4.340 0.002 0.000 0.215 419 L C 1.208 178.083 176.870 0.007 0.000 1.119 419 L CA 0.392 55.178 54.840 -0.089 0.000 0.790 419 L CB -0.514 41.423 42.059 -0.205 0.000 0.919 419 L HN -0.127 nan 8.230 nan 0.000 0.443 420 F N -0.429 119.609 119.950 0.145 0.000 2.543 420 F HA 0.031 4.559 4.527 0.002 0.000 0.375 420 F C 0.908 176.778 175.800 0.116 0.000 1.075 420 F CA 0.068 58.163 58.000 0.159 0.000 1.225 420 F CB 0.773 39.802 39.000 0.049 0.000 1.099 420 F HN -0.129 nan 8.300 nan 0.000 0.561 421 S N 1.189 117.103 115.700 0.358 0.000 2.638 421 S HA 0.278 4.750 4.470 0.002 0.000 0.302 421 S C 0.987 175.672 174.600 0.141 0.000 1.096 421 S CA -0.203 58.126 58.200 0.214 0.000 0.953 421 S CB 1.466 64.790 63.200 0.205 0.000 1.107 421 S HN 0.693 nan 8.310 nan 0.000 0.503 422 S N 1.259 117.014 115.700 0.090 0.000 2.420 422 S HA -0.189 4.283 4.470 0.002 0.000 0.237 422 S C 1.249 175.875 174.600 0.043 0.000 1.023 422 S CA 1.756 59.986 58.200 0.050 0.000 0.991 422 S CB -0.871 62.352 63.200 0.039 0.000 0.792 422 S HN 0.889 nan 8.310 nan 0.000 0.488 423 D N 1.249 121.699 120.400 0.084 0.000 2.392 423 D HA -0.008 4.634 4.640 0.002 0.000 0.228 423 D C 1.658 177.988 176.300 0.049 0.000 1.003 423 D CA 0.476 54.528 54.000 0.088 0.000 0.917 423 D CB -0.493 40.387 40.800 0.134 0.000 0.890 423 D HN 0.411 nan 8.370 nan 0.000 0.532 424 V N 1.301 121.167 119.914 -0.080 0.000 2.913 424 V HA -0.203 3.918 4.120 0.002 0.000 0.260 424 V C 2.300 178.211 176.094 -0.306 0.000 1.098 424 V CA 1.954 63.969 62.300 -0.475 0.000 1.121 424 V CB -0.761 30.710 31.823 -0.586 0.000 0.714 424 V HN 0.430 nan 8.190 nan 0.000 0.487 425 S N -0.577 115.070 115.700 -0.090 0.000 2.465 425 S HA -0.251 4.220 4.470 0.002 0.000 0.241 425 S C 1.629 176.212 174.600 -0.030 0.000 1.000 425 S CA 1.447 59.666 58.200 0.031 0.000 0.964 425 S CB -0.472 62.749 63.200 0.035 0.000 0.763 425 S HN 0.803 nan 8.310 nan 0.000 0.512 426 Q N 0.289 120.030 119.800 -0.098 0.000 2.444 426 Q HA 0.184 4.526 4.340 0.002 0.000 0.206 426 Q C 1.653 177.536 176.000 -0.195 0.000 0.948 426 Q CA 0.324 56.070 55.803 -0.094 0.000 0.946 426 Q CB -0.063 28.657 28.738 -0.030 0.000 1.027 426 Q HN 0.509 nan 8.270 nan 0.000 0.513 427 V N -0.148 119.511 119.914 -0.425 0.000 2.488 427 V HA -0.125 3.996 4.120 0.002 0.000 0.246 427 V C 0.899 176.613 176.094 -0.633 0.000 1.046 427 V CA 1.208 63.155 62.300 -0.589 0.000 1.053 427 V CB -0.203 31.034 31.823 -0.975 0.000 0.679 427 V HN 0.283 nan 8.190 nan 0.000 0.458 428 F N 2.159 121.996 119.950 -0.189 0.000 2.666 428 F HA 0.317 4.845 4.527 0.002 0.000 0.362 428 F C 0.657 176.249 175.800 -0.347 0.000 1.190 428 F CA 0.120 57.953 58.000 -0.277 0.000 1.328 428 F CB -0.430 38.436 39.000 -0.223 0.000 1.682 428 F HN 0.151 nan 8.300 nan 0.000 0.623 429 N N 0.583 119.099 118.700 -0.306 0.000 2.455 429 N HA 0.107 4.848 4.740 0.002 0.000 0.285 429 N C 0.051 175.376 175.510 -0.308 0.000 1.080 429 N CA -0.437 52.442 53.050 -0.285 0.000 0.932 429 N CB 0.763 39.184 38.487 -0.111 0.000 1.610 429 N HN 0.143 nan 8.380 nan 0.000 0.493 430 F N 1.657 121.628 119.950 0.035 0.000 2.234 430 F HA -0.057 4.471 4.527 0.002 0.000 0.299 430 F C 2.287 178.105 175.800 0.030 0.000 1.087 430 F CA 0.583 58.600 58.000 0.028 0.000 1.340 430 F CB 0.249 39.256 39.000 0.012 0.000 1.031 430 F HN 0.310 nan 8.300 nan 0.000 0.500 431 V N 0.307 120.319 119.914 0.162 0.000 2.358 431 V HA -0.273 3.848 4.120 0.002 0.000 0.246 431 V C 2.011 178.157 176.094 0.087 0.000 1.047 431 V CA 1.786 64.155 62.300 0.114 0.000 1.035 431 V CB -0.579 31.292 31.823 0.079 0.000 0.658 431 V HN 0.319 nan 8.190 nan 0.000 0.452 432 N N -0.176 118.552 118.700 0.046 0.000 2.166 432 N HA -0.145 4.596 4.740 0.002 0.000 0.186 432 N C 2.120 177.661 175.510 0.052 0.000 1.019 432 N CA 1.683 54.748 53.050 0.025 0.000 0.856 432 N CB -0.499 37.974 38.487 -0.023 0.000 0.993 432 N HN 0.418 nan 8.380 nan 0.000 0.426 433 S N 0.447 116.193 115.700 0.077 0.000 2.351 433 S HA -0.116 4.355 4.470 0.002 0.000 0.220 433 S C 2.148 176.893 174.600 0.241 0.000 1.035 433 S CA 1.825 60.113 58.200 0.145 0.000 1.031 433 S CB -0.479 62.836 63.200 0.191 0.000 0.928 433 S HN 0.220 nan 8.310 nan 0.000 0.433 434 V N 0.414 120.459 119.914 0.217 0.000 2.469 434 V HA -0.053 4.068 4.120 0.002 0.000 0.251 434 V C 2.120 178.367 176.094 0.254 0.000 1.064 434 V CA 1.905 64.347 62.300 0.237 0.000 1.066 434 V CB -1.055 30.850 31.823 0.136 0.000 0.667 434 V HN 0.313 nan 8.190 nan 0.000 0.461 435 E N 0.624 120.916 120.200 0.154 0.000 2.401 435 E HA -0.181 4.170 4.350 0.002 0.000 0.199 435 E C 2.252 178.889 176.600 0.062 0.000 1.023 435 E CA 1.203 57.663 56.400 0.100 0.000 0.859 435 E CB -0.317 29.418 29.700 0.059 0.000 0.780 435 E HN 0.812 nan 8.360 nan 0.000 0.523 436 Q N -0.601 119.221 119.800 0.037 0.000 2.224 436 Q HA -0.116 4.225 4.340 0.002 0.000 0.203 436 Q C 0.134 175.976 176.000 -0.264 0.000 0.970 436 Q CA 0.744 56.446 55.803 -0.167 0.000 0.865 436 Q CB -0.080 28.439 28.738 -0.365 0.000 0.922 436 Q HN 0.346 nan 8.270 nan 0.000 0.445 437 Y N 0.825 121.136 120.300 0.019 0.000 2.667 437 Y HA 0.047 4.598 4.550 0.002 0.000 0.340 437 Y C 1.321 177.227 175.900 0.010 0.000 1.303 437 Y CA 0.126 58.235 58.100 0.015 0.000 1.769 437 Y CB -0.275 38.197 38.460 0.020 0.000 1.804 437 Y HN 0.088 nan 8.280 nan 0.000 0.451 438 T N -2.462 112.126 114.554 0.057 0.000 3.057 438 T HA 0.292 4.644 4.350 0.002 0.000 0.254 438 T C 1.119 175.840 174.700 0.035 0.000 1.094 438 T CA 0.124 62.248 62.100 0.041 0.000 1.088 438 T CB -0.007 68.867 68.868 0.009 0.000 0.934 438 T HN 0.436 nan 8.240 nan 0.000 0.497 439 A N 2.389 125.230 122.820 0.034 0.000 2.531 439 A HA 0.456 4.777 4.320 0.002 0.000 0.236 439 A C 0.317 177.923 177.584 0.037 0.000 1.062 439 A CA -0.583 51.471 52.037 0.027 0.000 0.760 439 A CB -0.382 18.634 19.000 0.026 0.000 0.995 439 A HN 0.397 nan 8.150 nan 0.000 0.501 440 L N 2.181 123.417 121.223 0.021 0.000 2.706 440 L HA 0.223 4.564 4.340 0.002 0.000 0.282 440 L C 1.585 178.467 176.870 0.019 0.000 1.219 440 L CA 2.293 57.142 54.840 0.017 0.000 0.935 440 L CB -0.512 41.552 42.059 0.007 0.000 1.204 440 L HN 1.401 nan 8.230 nan 0.000 0.491 441 G N 2.054 110.864 108.800 0.016 0.000 2.232 441 G HA2 -0.177 3.785 3.960 0.002 0.000 0.226 441 G HA3 -0.177 3.785 3.960 0.002 0.000 0.226 441 G C 0.645 175.556 174.900 0.018 0.000 0.996 441 G CA -0.013 45.091 45.100 0.008 0.000 0.626 441 G HN 1.083 nan 8.290 nan 0.000 0.509 442 G N -0.790 108.042 108.800 0.052 0.000 2.653 442 G HA2 0.433 4.395 3.960 0.002 0.000 0.265 442 G HA3 0.433 4.395 3.960 0.002 0.000 0.265 442 G C 1.007 175.942 174.900 0.057 0.000 1.237 442 G CA 1.071 46.222 45.100 0.085 0.000 0.946 442 G HN 0.741 nan 8.290 nan 0.000 0.522 443 T N -0.519 114.062 114.554 0.045 0.000 3.148 443 T HA 0.366 4.717 4.350 0.002 0.000 0.253 443 T C 1.331 176.080 174.700 0.081 0.000 1.134 443 T CA 0.683 62.799 62.100 0.026 0.000 1.051 443 T CB -0.830 68.008 68.868 -0.051 0.000 0.959 443 T HN 0.814 nan 8.240 nan 0.000 0.525 444 A N 0.949 123.844 122.820 0.125 0.000 2.448 444 A HA 0.303 4.624 4.320 0.002 0.000 0.239 444 A C 1.549 179.173 177.584 0.068 0.000 1.080 444 A CA -0.077 52.025 52.037 0.107 0.000 0.779 444 A CB 0.132 19.192 19.000 0.100 0.000 1.026 444 A HN 0.515 nan 8.150 nan 0.000 0.499 445 K N 0.535 120.971 120.400 0.060 0.000 2.103 445 K HA -0.168 4.154 4.320 0.002 0.000 0.207 445 K C 2.118 178.739 176.600 0.035 0.000 1.048 445 K CA 2.016 58.331 56.287 0.046 0.000 0.930 445 K CB -0.192 32.335 32.500 0.045 0.000 0.716 445 K HN 0.863 nan 8.250 nan 0.000 0.444 446 S N -0.438 115.282 115.700 0.033 0.000 2.402 446 S HA -0.079 4.392 4.470 0.002 0.000 0.229 446 S C 2.020 176.634 174.600 0.022 0.000 1.021 446 S CA 1.425 59.640 58.200 0.024 0.000 0.974 446 S CB -0.094 63.118 63.200 0.021 0.000 0.800 446 S HN 0.188 nan 8.310 nan 0.000 0.484 447 S N 1.351 117.068 115.700 0.029 0.000 2.371 447 S HA 0.047 4.518 4.470 0.002 0.000 0.224 447 S C 1.972 176.581 174.600 0.014 0.000 1.029 447 S CA 1.020 59.235 58.200 0.024 0.000 0.978 447 S CB -0.515 62.707 63.200 0.037 0.000 0.833 447 S HN 0.409 nan 8.310 nan 0.000 0.466 448 V N 1.867 121.792 119.914 0.018 0.000 2.392 448 V HA -0.190 3.931 4.120 0.002 0.000 0.249 448 V C 2.472 178.568 176.094 0.004 0.000 1.059 448 V CA 2.040 64.345 62.300 0.008 0.000 1.051 448 V CB -1.196 30.638 31.823 0.018 0.000 0.658 448 V HN 0.503 nan 8.190 nan 0.000 0.455 449 T N -0.765 113.795 114.554 0.010 0.000 2.777 449 T HA -0.166 4.185 4.350 0.002 0.000 0.266 449 T C 1.986 176.687 174.700 0.002 0.000 1.040 449 T CA 1.965 64.069 62.100 0.008 0.000 1.141 449 T CB -0.326 68.549 68.868 0.012 0.000 0.868 449 T HN 0.531 nan 8.240 nan 0.000 0.444 450 T N 2.339 116.894 114.554 0.003 0.000 2.720 450 T HA -0.136 4.215 4.350 0.002 0.000 0.268 450 T C 2.138 176.834 174.700 -0.007 0.000 1.037 450 T CA 1.208 63.307 62.100 -0.001 0.000 1.144 450 T CB -0.271 68.598 68.868 0.001 0.000 0.864 450 T HN 0.473 nan 8.240 nan 0.000 0.444 451 Q N 0.129 119.922 119.800 -0.011 0.000 2.050 451 Q HA -0.022 4.320 4.340 0.002 0.000 0.202 451 Q C 2.416 178.402 176.000 -0.025 0.000 0.980 451 Q CA 1.247 57.037 55.803 -0.022 0.000 0.840 451 Q CB -0.348 28.372 28.738 -0.030 0.000 0.898 451 Q HN 0.519 nan 8.270 nan 0.000 0.424 452 I N 0.659 121.217 120.570 -0.021 0.000 2.208 452 I HA -0.293 3.878 4.170 0.002 0.000 0.245 452 I C 1.982 178.090 176.117 -0.016 0.000 1.097 452 I CA 1.336 62.624 61.300 -0.020 0.000 1.363 452 I CB -0.209 37.784 38.000 -0.013 0.000 1.051 452 I HN 0.248 nan 8.210 nan 0.000 0.413 453 E N 0.327 120.521 120.200 -0.011 0.000 2.072 453 E HA -0.231 4.120 4.350 0.002 0.000 0.191 453 E C 2.246 178.840 176.600 -0.011 0.000 0.985 453 E CA 0.920 57.315 56.400 -0.009 0.000 0.801 453 E CB -0.010 29.687 29.700 -0.005 0.000 0.750 453 E HN 0.457 nan 8.360 nan 0.000 0.452 454 Q N -0.118 119.674 119.800 -0.014 0.000 2.096 454 Q HA -0.186 4.155 4.340 0.002 0.000 0.204 454 Q C 1.967 177.956 176.000 -0.019 0.000 0.982 454 Q CA 0.899 56.693 55.803 -0.015 0.000 0.850 454 Q CB 0.040 28.768 28.738 -0.017 0.000 0.901 454 Q HN 0.199 nan 8.270 nan 0.000 0.422 455 L N 0.372 121.581 121.223 -0.024 0.000 2.027 455 L HA -0.142 4.200 4.340 0.002 0.000 0.206 455 L C 2.219 179.076 176.870 -0.022 0.000 1.074 455 L CA 1.674 56.497 54.840 -0.028 0.000 0.745 455 L CB -0.982 41.055 42.059 -0.037 0.000 0.898 455 L HN 0.157 nan 8.230 nan 0.000 0.433 456 R N -0.436 120.053 120.500 -0.018 0.000 2.117 456 R HA -0.236 4.105 4.340 0.002 0.000 0.243 456 R C 2.159 178.452 176.300 -0.012 0.000 1.143 456 R CA 1.480 57.572 56.100 -0.014 0.000 0.968 456 R CB -0.126 30.167 30.300 -0.010 0.000 0.863 456 R HN 0.296 nan 8.270 nan 0.000 0.444 457 E N 0.834 121.027 120.200 -0.012 0.000 2.028 457 E HA -0.117 4.234 4.350 0.002 0.000 0.191 457 E C 1.811 178.405 176.600 -0.011 0.000 0.988 457 E CA 1.108 57.502 56.400 -0.010 0.000 0.799 457 E CB -0.187 29.508 29.700 -0.009 0.000 0.755 457 E HN 0.213 nan 8.360 nan 0.000 0.447 458 L N -0.177 121.038 121.223 -0.013 0.000 1.989 458 L HA -0.231 4.110 4.340 0.002 0.000 0.211 458 L C 2.707 179.569 176.870 -0.012 0.000 1.071 458 L CA 1.691 56.523 54.840 -0.013 0.000 0.749 458 L CB -0.429 41.621 42.059 -0.016 0.000 0.890 458 L HN 0.309 nan 8.230 nan 0.000 0.431 459 M N -0.604 118.988 119.600 -0.014 0.000 2.106 459 M HA -0.308 4.173 4.480 0.002 0.000 0.259 459 M C 2.326 178.619 176.300 -0.012 0.000 1.068 459 M CA 1.816 57.108 55.300 -0.013 0.000 1.100 459 M CB -0.455 32.136 32.600 -0.014 0.000 1.351 459 M HN 0.164 nan 8.290 nan 0.000 0.404 460 K N 0.797 121.190 120.400 -0.011 0.000 1.987 460 K HA -0.225 4.096 4.320 0.002 0.000 0.216 460 K C 1.928 178.522 176.600 -0.010 0.000 1.051 460 K CA 1.841 58.122 56.287 -0.010 0.000 0.942 460 K CB -0.055 32.440 32.500 -0.009 0.000 0.722 460 K HN 0.168 nan 8.250 nan 0.000 0.444 461 K N 0.353 120.747 120.400 -0.009 0.000 2.000 461 K HA -0.230 4.091 4.320 0.002 0.000 0.218 461 K C 2.310 178.905 176.600 -0.009 0.000 1.053 461 K CA 2.348 58.630 56.287 -0.008 0.000 0.946 461 K CB -0.163 32.334 32.500 -0.007 0.000 0.723 461 K HN 0.327 nan 8.250 nan 0.000 0.446 462 Q N 0.242 120.037 119.800 -0.008 0.000 2.297 462 Q HA -0.182 4.159 4.340 0.002 0.000 0.208 462 Q C 1.955 177.948 176.000 -0.012 0.000 0.981 462 Q CA 1.147 56.945 55.803 -0.008 0.000 0.876 462 Q CB -0.012 28.723 28.738 -0.005 0.000 0.921 462 Q HN 0.244 nan 8.270 nan 0.000 0.446 463 K N 1.011 121.403 120.400 -0.014 0.000 2.137 463 K HA -0.098 4.224 4.320 0.002 0.000 0.202 463 K C 1.570 178.158 176.600 -0.020 0.000 1.052 463 K CA 0.700 56.976 56.287 -0.018 0.000 0.961 463 K CB 0.300 32.789 32.500 -0.018 0.000 0.741 463 K HN 0.138 nan 8.250 nan 0.000 0.452 464 E N 0.719 120.909 120.200 -0.016 0.000 2.047 464 E HA -0.233 4.119 4.350 0.002 0.000 0.191 464 E C 1.679 178.269 176.600 -0.018 0.000 0.987 464 E CA 1.486 57.876 56.400 -0.016 0.000 0.799 464 E CB 0.047 29.739 29.700 -0.013 0.000 0.752 464 E HN 0.445 nan 8.360 nan 0.000 0.449 465 Q N 0.410 120.200 119.800 -0.015 0.000 2.515 465 Q HA 0.166 4.507 4.340 0.002 0.000 0.214 465 Q C 0.250 176.238 176.000 -0.021 0.000 0.971 465 Q CA 0.263 56.057 55.803 -0.016 0.000 0.952 465 Q CB 0.341 29.073 28.738 -0.010 0.000 0.999 465 Q HN 0.052 nan 8.270 nan 0.000 0.524 466 A N 0.000 122.804 122.820 -0.026 0.000 2.254 466 A HA 0.000 4.321 4.320 0.002 0.000 0.244 466 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 466 A CB 0.000 18.979 19.000 -0.034 0.000 0.831 466 A HN 0.000 nan 8.150 nan 0.000 0.486