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 1l0p_1_A DATA FIRST_RESID 1 DATA SEQUENCE TPTTFVHLFE WNWQDVAQEc EQYLGPKGYA AVQVSPPNEH ITGSQWWTRY DATA SEQUENCE QPVSYELQSR GGNRAQFIDM VNRcSAAGVD IYVDTLINHM AAGSGTGTAG DATA SEQUENCE NSFGNKSFPI YSPQDFHESc TINNSDYGND RYRVQNcELV GLADLDTASN DATA SEQUENCE YVQNTIAAYI NDLQAIGVKG FRFDASKHVA ASDIQSLMAK VNGSPVVFQE DATA SEQUENCE VIDQGGEAVG ASEYLSTGLV TEFKYSTELG NTFRNGSLAW LSNFGEGWGF DATA SEQUENCE MPSSSAVVFV DNHDNQRGHG GAGNVITFED GRLYDLANVF MLAYPYGYPK DATA SEQUENCE VMSSYDFHGD TDAGGPNVPV HNNGNLEcFA SNWKcEHRWS YIAGGVDFRN DATA SEQUENCE NTADNWAVTN WWDNTNNQIS FGRGSSGHMA INKEDSTLTA TVQTDMASGQ DATA SEQUENCE YcNVLKGELS ADAKScSGEV ITVNSDGTIN LNIGAWDAMA IHKNAKLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.690 174.700 -0.017 0.000 1.109 1 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 1 T CB 0.000 68.860 68.868 -0.014 0.000 0.612 2 P HA 0.261 nan 4.420 nan 0.000 0.276 2 P C 0.413 177.753 177.300 0.066 0.000 1.243 2 P CA -0.099 63.018 63.100 0.028 0.000 0.768 2 P CB 0.874 32.589 31.700 0.026 0.000 0.856 3 T N -1.328 113.301 114.554 0.124 0.000 3.028 3 T HA 0.152 4.478 4.350 -0.041 0.000 0.262 3 T C 0.360 175.308 174.700 0.414 0.000 0.916 3 T CA 0.095 62.325 62.100 0.216 0.000 0.873 3 T CB -0.066 68.937 68.868 0.226 0.000 1.232 3 T HN 0.350 nan 8.240 nan 0.000 0.529 4 T N 2.788 117.550 114.554 0.347 0.000 2.900 4 T HA 0.716 5.042 4.350 -0.041 0.000 0.295 4 T C -1.308 173.619 174.700 0.378 0.000 1.044 4 T CA -0.751 61.546 62.100 0.328 0.000 0.995 4 T CB 1.828 70.753 68.868 0.095 0.000 1.072 4 T HN 0.370 nan 8.240 nan 0.000 0.473 5 F N 0.534 120.477 119.950 -0.013 0.000 2.618 5 F HA 0.944 5.446 4.527 -0.042 0.000 0.332 5 F C -1.016 174.785 175.800 0.002 0.000 1.061 5 F CA -1.640 56.336 58.000 -0.040 0.000 0.974 5 F CB 0.847 39.699 39.000 -0.247 0.000 1.310 5 F HN 0.478 nan 8.300 nan 0.000 0.491 6 V N 0.537 120.425 119.914 -0.043 0.000 2.876 6 V HA 0.453 4.548 4.120 -0.041 0.000 0.312 6 V C -1.799 174.208 176.094 -0.145 0.000 1.085 6 V CA -0.482 61.684 62.300 -0.223 0.000 0.945 6 V CB 1.763 33.324 31.823 -0.437 0.000 1.017 6 V HN 1.110 nan 8.190 nan 0.000 0.428 7 H N 6.211 125.123 119.070 -0.263 0.000 2.641 7 H HA 0.463 4.994 4.556 -0.042 0.000 0.295 7 H C -0.534 174.666 175.328 -0.214 0.000 1.070 7 H CA -0.670 55.294 56.048 -0.140 0.000 1.257 7 H CB 0.763 30.473 29.762 -0.087 0.000 1.393 7 H HN 0.603 nan 8.280 nan 0.000 0.464 8 L N 6.878 127.980 121.223 -0.200 0.000 2.423 8 L HA 0.092 4.407 4.340 -0.041 0.000 0.249 8 L C 0.086 176.840 176.870 -0.193 0.000 1.276 8 L CA -0.621 53.816 54.840 -0.672 0.000 1.199 8 L CB -0.705 40.773 42.059 -0.969 0.000 1.407 8 L HN 0.463 nan 8.230 nan 0.000 0.410 9 F N 4.234 123.934 119.950 -0.417 0.000 2.539 9 F HA -0.054 4.449 4.527 -0.040 0.000 0.393 9 F C 1.317 177.340 175.800 0.371 0.000 1.032 9 F CA 0.355 58.208 58.000 -0.245 0.000 1.120 9 F CB -0.169 38.583 39.000 -0.414 0.000 1.014 9 F HN 0.480 nan 8.300 nan 0.000 0.546 10 E N 2.711 122.901 120.200 -0.016 0.000 3.496 10 E HA -0.295 4.031 4.350 -0.041 0.000 0.300 10 E C -0.787 175.953 176.600 0.234 0.000 0.877 10 E CA 0.816 57.217 56.400 0.002 0.000 1.050 10 E CB -1.702 27.874 29.700 -0.207 0.000 1.532 10 E HN 0.621 nan 8.360 nan 0.000 0.447 11 W N 2.519 123.778 121.300 -0.068 0.000 2.266 11 W HA 0.213 4.848 4.660 -0.040 0.000 0.317 11 W C 1.253 177.622 176.519 -0.249 0.000 1.310 11 W CA -0.185 57.007 57.345 -0.254 0.000 1.207 11 W CB 0.138 29.456 29.460 -0.237 0.000 1.199 11 W HN 0.062 nan 8.180 nan 0.000 0.544 12 N N 1.279 119.871 118.700 -0.181 0.000 2.399 12 N HA 0.030 4.746 4.740 -0.041 0.000 0.250 12 N C 0.561 176.015 175.510 -0.094 0.000 1.272 12 N CA -0.390 52.434 53.050 -0.376 0.000 0.928 12 N CB 0.313 38.614 38.487 -0.309 0.000 1.158 12 N HN 0.615 nan 8.380 nan 0.000 0.463 13 W N -1.013 120.346 121.300 0.099 0.000 2.350 13 W HA -0.134 4.501 4.660 -0.042 0.000 0.289 13 W C 1.926 178.466 176.519 0.035 0.000 1.215 13 W CA -0.036 57.355 57.345 0.076 0.000 1.236 13 W CB -0.171 29.348 29.460 0.098 0.000 1.130 13 W HN 0.564 nan 8.180 nan 0.000 0.541 14 Q N 0.247 120.157 119.800 0.184 0.000 2.123 14 Q HA -0.164 4.151 4.340 -0.041 0.000 0.199 14 Q C 1.664 177.710 176.000 0.077 0.000 0.966 14 Q CA 1.234 57.096 55.803 0.099 0.000 0.845 14 Q CB -0.298 28.467 28.738 0.046 0.000 0.907 14 Q HN 0.219 nan 8.270 nan 0.000 0.439 15 D N 0.018 120.464 120.400 0.077 0.000 2.144 15 D HA -0.102 4.513 4.640 -0.041 0.000 0.200 15 D C 1.940 178.429 176.300 0.315 0.000 0.978 15 D CA 0.760 54.844 54.000 0.141 0.000 0.833 15 D CB 0.122 40.825 40.800 -0.161 0.000 0.961 15 D HN 0.028 nan 8.370 nan 0.000 0.470 16 V N 1.355 121.457 119.914 0.314 0.000 2.307 16 V HA -0.200 3.895 4.120 -0.041 0.000 0.245 16 V C 2.568 178.738 176.094 0.127 0.000 1.045 16 V CA 1.678 64.135 62.300 0.263 0.000 1.024 16 V CB -0.804 31.168 31.823 0.248 0.000 0.651 16 V HN 0.156 nan 8.190 nan 0.000 0.449 17 A N -0.590 122.286 122.820 0.093 0.000 1.892 17 A HA -0.336 3.960 4.320 -0.041 0.000 0.218 17 A C 2.178 179.757 177.584 -0.009 0.000 1.188 17 A CA 2.299 54.348 52.037 0.020 0.000 0.631 17 A CB -0.567 18.443 19.000 0.017 0.000 0.822 17 A HN 0.645 nan 8.150 nan 0.000 0.447 18 Q N -1.456 118.314 119.800 -0.050 0.000 2.119 18 Q HA -0.199 4.117 4.340 -0.041 0.000 0.201 18 Q C 2.110 178.046 176.000 -0.107 0.000 0.972 18 Q CA 1.475 57.164 55.803 -0.189 0.000 0.847 18 Q CB -0.136 28.288 28.738 -0.523 0.000 0.903 18 Q HN 0.712 nan 8.270 nan 0.000 0.433 19 E N 0.218 120.467 120.200 0.083 0.000 2.153 19 E HA -0.142 4.183 4.350 -0.041 0.000 0.194 19 E C 1.785 178.476 176.600 0.152 0.000 0.988 19 E CA 0.953 57.508 56.400 0.258 0.000 0.811 19 E CB -0.202 29.730 29.700 0.387 0.000 0.746 19 E HN 0.300 nan 8.360 nan 0.000 0.466 20 c N 0.430 119.068 118.600 0.063 0.000 2.432 20 c HA -0.093 4.453 4.570 -0.041 0.000 0.277 20 c C 2.358 176.475 174.090 0.044 0.000 1.249 20 c CA 1.125 57.472 56.329 0.030 0.000 1.725 20 c CB -0.833 41.669 42.510 -0.013 0.000 2.028 20 c HN 0.533 nan 8.230 nan 0.000 0.477 21 E N 0.050 120.267 120.200 0.029 0.000 2.072 21 E HA -0.203 4.122 4.350 -0.041 0.000 0.190 21 E C 2.227 178.859 176.600 0.053 0.000 0.982 21 E CA 1.073 57.487 56.400 0.024 0.000 0.803 21 E CB -0.189 29.510 29.700 -0.002 0.000 0.755 21 E HN 0.687 nan 8.360 nan 0.000 0.453 22 Q N -1.245 118.607 119.800 0.086 0.000 2.212 22 Q HA -0.058 4.257 4.340 -0.041 0.000 0.199 22 Q C 1.031 177.177 176.000 0.243 0.000 0.950 22 Q CA 0.967 56.856 55.803 0.143 0.000 0.863 22 Q CB 0.276 29.103 28.738 0.149 0.000 0.944 22 Q HN 0.281 nan 8.270 nan 0.000 0.465 23 Y N -0.764 119.612 120.300 0.127 0.000 3.012 23 Y HA 0.144 4.669 4.550 -0.042 0.000 0.236 23 Y C 1.561 177.573 175.900 0.187 0.000 1.017 23 Y CA -0.077 58.125 58.100 0.171 0.000 1.364 23 Y CB 0.141 38.736 38.460 0.225 0.000 1.491 23 Y HN -0.139 nan 8.280 nan 0.000 0.435 24 L N 0.013 121.386 121.223 0.251 0.000 2.013 24 L HA -0.175 4.141 4.340 -0.041 0.000 0.212 24 L C 2.487 179.439 176.870 0.136 0.000 1.073 24 L CA 1.764 56.723 54.840 0.198 0.000 0.753 24 L CB -1.228 40.866 42.059 0.058 0.000 0.890 24 L HN 0.457 nan 8.230 nan 0.000 0.432 25 G N 0.322 109.161 108.800 0.066 0.000 2.453 25 G HA2 -0.162 3.773 3.960 -0.041 0.000 0.215 25 G HA3 -0.162 3.773 3.960 -0.041 0.000 0.215 25 G C -0.550 174.353 174.900 0.005 0.000 1.201 25 G CA 0.714 45.833 45.100 0.032 0.000 0.784 25 G HN 0.320 nan 8.290 nan 0.000 0.545 26 P HA -0.042 nan 4.420 nan 0.000 0.216 26 P C 1.738 178.987 177.300 -0.086 0.000 1.150 26 P CA 1.109 64.181 63.100 -0.046 0.000 0.837 26 P CB 0.127 31.799 31.700 -0.047 0.000 0.786 27 K N -1.915 118.397 120.400 -0.148 0.000 2.459 27 K HA 0.170 4.465 4.320 -0.041 0.000 0.193 27 K C 1.393 177.932 176.600 -0.100 0.000 1.030 27 K CA 0.946 57.134 56.287 -0.164 0.000 1.026 27 K CB -0.644 31.657 32.500 -0.330 0.000 0.809 27 K HN 0.234 nan 8.250 nan 0.000 0.504 28 G N 0.973 109.749 108.800 -0.041 0.000 2.141 28 G HA2 -0.274 3.661 3.960 -0.041 0.000 0.231 28 G HA3 -0.274 3.661 3.960 -0.041 0.000 0.231 28 G C -0.282 174.591 174.900 -0.044 0.000 0.984 28 G CA -0.282 44.787 45.100 -0.053 0.000 0.660 28 G HN 0.244 nan 8.290 nan 0.000 0.525 29 Y N 0.323 120.628 120.300 0.009 0.000 2.526 29 Y HA 0.374 4.900 4.550 -0.041 0.000 0.330 29 Y C 1.841 177.753 175.900 0.020 0.000 1.156 29 Y CA 0.744 58.865 58.100 0.036 0.000 1.419 29 Y CB 1.093 39.573 38.460 0.032 0.000 1.250 29 Y HN 0.221 nan 8.280 nan 0.000 0.540 30 A N 3.271 126.206 122.820 0.191 0.000 1.898 30 A HA 0.328 4.623 4.320 -0.041 0.000 0.216 30 A C 1.030 178.617 177.584 0.005 0.000 1.181 30 A CA 1.541 53.647 52.037 0.116 0.000 0.620 30 A CB -0.316 18.803 19.000 0.198 0.000 0.819 30 A HN 0.792 nan 8.150 nan 0.000 0.442 31 A N -2.670 120.132 122.820 -0.029 0.000 2.557 31 A HA 0.605 4.900 4.320 -0.041 0.000 0.292 31 A C -1.501 175.953 177.584 -0.216 0.000 1.139 31 A CA -0.238 51.612 52.037 -0.312 0.000 0.665 31 A CB 0.697 19.108 19.000 -0.982 0.000 1.285 31 A HN 0.570 nan 8.150 nan 0.000 0.433 32 V N 1.127 120.853 119.914 -0.313 0.000 2.577 32 V HA 0.485 4.580 4.120 -0.041 0.000 0.303 32 V C -0.293 175.760 176.094 -0.067 0.000 1.042 32 V CA -0.419 61.785 62.300 -0.160 0.000 0.872 32 V CB 1.620 33.342 31.823 -0.169 0.000 0.998 32 V HN 0.902 nan 8.190 nan 0.000 0.423 33 Q N 3.947 123.832 119.800 0.141 0.000 2.322 33 Q HA 0.595 4.911 4.340 -0.041 0.000 0.256 33 Q C -0.591 175.572 176.000 0.272 0.000 0.960 33 Q CA -0.424 55.539 55.803 0.267 0.000 0.934 33 Q CB 1.731 30.675 28.738 0.344 0.000 1.200 33 Q HN 0.789 nan 8.270 nan 0.000 0.435 34 V N 1.214 121.285 119.914 0.262 0.000 2.973 34 V HA 0.578 4.673 4.120 -0.041 0.000 0.314 34 V C 0.144 176.505 176.094 0.444 0.000 1.066 34 V CA -0.851 61.677 62.300 0.380 0.000 1.021 34 V CB 1.625 33.660 31.823 0.353 0.000 1.076 34 V HN 0.755 nan 8.190 nan 0.000 0.462 35 S N 2.432 118.455 115.700 0.538 0.000 2.593 35 S HA 0.349 4.795 4.470 -0.041 0.000 0.269 35 S C -2.394 172.434 174.600 0.380 0.000 1.334 35 S CA -0.408 58.047 58.200 0.426 0.000 1.015 35 S CB 0.290 63.682 63.200 0.320 0.000 0.912 35 S HN 0.836 nan 8.310 nan 0.000 0.541 36 P HA 0.016 nan 4.420 nan 0.000 0.256 36 P C -1.849 175.619 177.300 0.281 0.000 1.173 36 P CA -0.608 62.569 63.100 0.127 0.000 0.768 36 P CB 0.068 31.702 31.700 -0.110 0.000 0.758 37 P HA -0.069 nan 4.420 nan 0.000 0.245 37 P C -0.003 177.427 177.300 0.218 0.000 1.206 37 P CA 0.618 63.910 63.100 0.320 0.000 0.781 37 P CB 0.197 31.759 31.700 -0.231 0.000 0.994 38 N N 0.766 119.585 118.700 0.198 0.000 2.408 38 N HA 0.007 4.722 4.740 -0.041 0.000 0.260 38 N C -0.103 175.519 175.510 0.186 0.000 1.242 38 N CA -0.376 52.764 53.050 0.150 0.000 0.959 38 N CB 0.904 39.428 38.487 0.061 0.000 1.201 38 N HN -0.026 nan 8.380 nan 0.000 0.511 39 E N -0.100 120.154 120.200 0.090 0.000 2.415 39 E HA -0.043 4.282 4.350 -0.041 0.000 0.263 39 E C -0.717 175.920 176.600 0.062 0.000 0.995 39 E CA 0.075 56.489 56.400 0.022 0.000 0.915 39 E CB 0.141 29.835 29.700 -0.010 0.000 0.951 39 E HN 0.765 nan 8.360 nan 0.000 0.449 40 H N 1.818 120.910 119.070 0.037 0.000 2.908 40 H HA 0.423 4.955 4.556 -0.041 0.000 0.350 40 H C 0.094 175.461 175.328 0.065 0.000 1.217 40 H CA -1.086 54.980 56.048 0.031 0.000 1.168 40 H CB 0.331 30.114 29.762 0.034 0.000 1.891 40 H HN 0.467 nan 8.280 nan 0.000 0.566 41 I N -0.301 120.408 120.570 0.231 0.000 2.993 41 I HA 0.242 4.387 4.170 -0.041 0.000 0.286 41 I C 0.249 176.479 176.117 0.187 0.000 1.215 41 I CA -0.509 60.930 61.300 0.232 0.000 1.393 41 I CB 0.811 38.991 38.000 0.299 0.000 1.371 41 I HN 0.813 nan 8.210 nan 0.000 0.602 42 T N 1.813 116.444 114.554 0.128 0.000 2.828 42 T HA 0.677 5.002 4.350 -0.041 0.000 0.290 42 T C 0.293 175.031 174.700 0.064 0.000 1.019 42 T CA 0.055 62.195 62.100 0.067 0.000 1.031 42 T CB 1.111 70.002 68.868 0.038 0.000 1.001 42 T HN 1.656 nan 8.240 nan 0.000 0.531 43 G N -0.022 108.788 108.800 0.016 0.000 2.335 43 G HA2 0.269 4.204 3.960 -0.041 0.000 0.592 43 G HA3 0.269 4.204 3.960 -0.041 0.000 0.592 43 G C 0.267 175.111 174.900 -0.092 0.000 1.442 43 G CA -0.028 45.045 45.100 -0.045 0.000 0.976 43 G HN 1.366 nan 8.290 nan 0.000 0.652 44 S N -0.769 114.850 115.700 -0.135 0.000 2.524 44 S HA 0.174 4.619 4.470 -0.041 0.000 0.216 44 S C 0.882 175.349 174.600 -0.222 0.000 0.987 44 S CA 0.727 58.843 58.200 -0.140 0.000 0.909 44 S CB 0.101 63.242 63.200 -0.099 0.000 0.781 44 S HN 0.717 nan 8.310 nan 0.000 0.521 45 Q N 1.655 121.197 119.800 -0.430 0.000 2.395 45 Q HA 0.121 4.436 4.340 -0.041 0.000 0.271 45 Q C 1.185 176.851 176.000 -0.556 0.000 1.026 45 Q CA 0.133 55.513 55.803 -0.706 0.000 0.900 45 Q CB 0.196 27.910 28.738 -1.707 0.000 1.266 45 Q HN 0.697 nan 8.270 nan 0.000 0.430 46 W N 3.192 124.316 121.300 -0.293 0.000 2.363 46 W HA -0.141 4.495 4.660 -0.040 0.000 0.296 46 W C 0.677 177.279 176.519 0.137 0.000 1.212 46 W CA 0.755 58.089 57.345 -0.018 0.000 1.260 46 W CB -0.618 29.006 29.460 0.273 0.000 1.131 46 W HN 0.854 nan 8.180 nan 0.000 0.530 47 W N 3.639 124.422 121.300 -0.862 0.000 2.961 47 W HA -0.006 4.629 4.660 -0.042 0.000 0.240 47 W C 1.654 178.070 176.519 -0.171 0.000 1.305 47 W CA 1.211 58.113 57.345 -0.739 0.000 1.465 47 W CB -1.897 26.809 29.460 -1.257 0.000 1.135 47 W HN -0.068 nan 8.180 nan 0.000 0.688 48 T N -0.805 113.730 114.554 -0.032 0.000 2.915 48 T HA -0.137 4.188 4.350 -0.041 0.000 0.269 48 T C 1.797 176.520 174.700 0.040 0.000 1.071 48 T CA 0.655 62.819 62.100 0.106 0.000 1.132 48 T CB -0.334 68.547 68.868 0.021 0.000 0.878 48 T HN -0.055 nan 8.240 nan 0.000 0.479 49 R N 0.618 121.017 120.500 -0.169 0.000 2.193 49 R HA 0.009 4.324 4.340 -0.041 0.000 0.229 49 R C 1.034 177.133 176.300 -0.335 0.000 1.110 49 R CA 0.879 56.708 56.100 -0.452 0.000 0.988 49 R CB -0.904 29.150 30.300 -0.410 0.000 0.871 49 R HN 0.597 nan 8.270 nan 0.000 0.458 50 Y N 0.576 120.967 120.300 0.152 0.000 2.495 50 Y HA 0.190 4.715 4.550 -0.041 0.000 0.293 50 Y C 0.357 176.398 175.900 0.235 0.000 1.186 50 Y CA 0.022 58.253 58.100 0.220 0.000 1.266 50 Y CB 0.340 38.952 38.460 0.253 0.000 1.101 50 Y HN -0.095 nan 8.280 nan 0.000 0.517 51 Q N 1.045 120.990 119.800 0.242 0.000 2.932 51 Q HA 0.274 4.590 4.340 -0.041 0.000 0.248 51 Q C -2.773 173.287 176.000 0.100 0.000 0.982 51 Q CA -2.035 53.884 55.803 0.193 0.000 0.730 51 Q CB 1.403 30.258 28.738 0.195 0.000 1.249 51 Q HN 0.081 nan 8.270 nan 0.000 0.476 52 P HA -0.025 nan 4.420 nan 0.000 0.269 52 P C 0.231 177.436 177.300 -0.158 0.000 1.209 52 P CA 0.009 63.094 63.100 -0.024 0.000 0.776 52 P CB 1.193 32.871 31.700 -0.037 0.000 0.876 53 V N 0.046 119.891 119.914 -0.115 0.000 3.219 53 V HA 0.120 4.215 4.120 -0.041 0.000 0.240 53 V C 0.873 176.927 176.094 -0.067 0.000 1.222 53 V CA 1.402 63.661 62.300 -0.068 0.000 1.181 53 V CB 0.333 32.154 31.823 -0.002 0.000 0.941 53 V HN 0.801 nan 8.190 nan 0.000 0.471 54 S N -2.227 113.371 115.700 -0.171 0.000 2.724 54 S HA 0.469 4.914 4.470 -0.041 0.000 0.278 54 S C -0.779 173.619 174.600 -0.337 0.000 1.190 54 S CA -0.374 57.620 58.200 -0.343 0.000 0.860 54 S CB 0.944 64.045 63.200 -0.165 0.000 1.206 54 S HN -0.034 nan 8.310 nan 0.000 0.507 55 Y N 0.826 120.985 120.300 -0.236 0.000 2.555 55 Y HA 0.460 4.985 4.550 -0.041 0.000 0.259 55 Y C 0.622 176.437 175.900 -0.142 0.000 1.179 55 Y CA -1.173 56.695 58.100 -0.387 0.000 1.230 55 Y CB -0.587 37.524 38.460 -0.582 0.000 1.146 55 Y HN 0.598 nan 8.280 nan 0.000 0.526 56 E N 0.924 121.148 120.200 0.040 0.000 2.384 56 E HA 0.116 4.441 4.350 -0.041 0.000 0.266 56 E C -0.136 176.506 176.600 0.069 0.000 1.012 56 E CA -0.118 56.316 56.400 0.057 0.000 0.901 56 E CB 0.824 30.542 29.700 0.030 0.000 0.967 56 E HN 0.214 nan 8.360 nan 0.000 0.435 57 L N 3.797 125.057 121.223 0.061 0.000 2.533 57 L HA 0.075 4.390 4.340 -0.041 0.000 0.239 57 L C 0.072 177.007 176.870 0.108 0.000 1.376 57 L CA 0.046 54.903 54.840 0.027 0.000 1.240 57 L CB -0.542 41.447 42.059 -0.116 0.000 1.487 57 L HN 0.377 nan 8.230 nan 0.000 0.419 58 Q N 1.682 121.552 119.800 0.116 0.000 2.490 58 Q HA 0.393 4.708 4.340 -0.041 0.000 0.255 58 Q C -0.517 175.541 176.000 0.097 0.000 0.997 58 Q CA -0.362 55.512 55.803 0.117 0.000 0.709 58 Q CB 1.502 30.277 28.738 0.062 0.000 1.255 58 Q HN 0.454 nan 8.270 nan 0.000 0.486 59 S N 1.974 117.784 115.700 0.182 0.000 2.851 59 S HA 0.510 4.955 4.470 -0.041 0.000 0.317 59 S C 0.609 175.297 174.600 0.148 0.000 1.144 59 S CA -0.761 57.558 58.200 0.197 0.000 0.862 59 S CB 1.137 64.608 63.200 0.451 0.000 1.259 59 S HN 0.644 nan 8.310 nan 0.000 0.564 60 R N -0.118 120.565 120.500 0.305 0.000 2.193 60 R HA 0.050 4.365 4.340 -0.041 0.000 0.229 60 R C 1.877 178.080 176.300 -0.160 0.000 1.110 60 R CA 1.603 57.753 56.100 0.083 0.000 0.988 60 R CB -1.118 29.262 30.300 0.133 0.000 0.871 60 R HN 0.819 nan 8.270 nan 0.000 0.458 61 G N -0.957 107.628 108.800 -0.357 0.000 2.572 61 G HA2 0.291 4.226 3.960 -0.041 0.000 0.216 61 G HA3 0.291 4.226 3.960 -0.041 0.000 0.216 61 G C 0.359 174.580 174.900 -1.133 0.000 1.133 61 G CA 0.445 44.865 45.100 -1.135 0.000 0.791 61 G HN 0.656 nan 8.290 nan 0.000 0.538 62 G N -0.342 108.246 108.800 -0.354 0.000 2.346 62 G HA2 0.257 4.192 3.960 -0.041 0.000 0.294 62 G HA3 0.257 4.192 3.960 -0.041 0.000 0.294 62 G C -0.842 174.250 174.900 0.321 0.000 1.294 62 G CA -0.245 44.858 45.100 0.005 0.000 0.962 62 G HN 0.697 nan 8.290 nan 0.000 0.508 63 N N -0.716 118.170 118.700 0.311 0.000 2.476 63 N HA 0.484 5.199 4.740 -0.041 0.000 0.287 63 N C 1.388 177.089 175.510 0.319 0.000 1.262 63 N CA -0.153 53.056 53.050 0.265 0.000 0.980 63 N CB 0.751 39.334 38.487 0.160 0.000 1.163 63 N HN 0.781 nan 8.380 nan 0.000 0.592 64 R N -0.945 119.679 120.500 0.207 0.000 2.091 64 R HA -0.115 4.200 4.340 -0.041 0.000 0.238 64 R C 1.714 178.137 176.300 0.205 0.000 1.136 64 R CA 1.677 57.887 56.100 0.184 0.000 0.959 64 R CB -0.760 29.609 30.300 0.114 0.000 0.856 64 R HN 0.718 nan 8.270 nan 0.000 0.437 65 A N 0.726 123.646 122.820 0.166 0.000 1.902 65 A HA -0.210 4.085 4.320 -0.041 0.000 0.217 65 A C 2.049 179.725 177.584 0.153 0.000 1.181 65 A CA 1.488 53.605 52.037 0.134 0.000 0.623 65 A CB -0.461 18.601 19.000 0.103 0.000 0.818 65 A HN 0.509 nan 8.150 nan 0.000 0.443 66 Q N -1.942 117.990 119.800 0.220 0.000 2.119 66 Q HA -0.130 4.186 4.340 -0.041 0.000 0.201 66 Q C 1.892 178.044 176.000 0.253 0.000 0.972 66 Q CA 1.502 57.462 55.803 0.261 0.000 0.847 66 Q CB -0.288 28.661 28.738 0.353 0.000 0.903 66 Q HN 0.752 nan 8.270 nan 0.000 0.433 67 F N 1.199 121.191 119.950 0.070 0.000 2.113 67 F HA -0.166 4.336 4.527 -0.042 0.000 0.297 67 F C 1.878 177.566 175.800 -0.187 0.000 1.103 67 F CA 1.234 59.041 58.000 -0.323 0.000 1.248 67 F CB -0.062 38.679 39.000 -0.431 0.000 0.999 67 F HN -0.066 nan 8.300 nan 0.000 0.475 68 I N 0.264 120.862 120.570 0.047 0.000 2.286 68 I HA -0.296 3.849 4.170 -0.041 0.000 0.248 68 I C 2.097 178.152 176.117 -0.102 0.000 1.115 68 I CA 1.844 63.128 61.300 -0.027 0.000 1.392 68 I CB -0.623 37.419 38.000 0.071 0.000 1.065 68 I HN 0.193 nan 8.210 nan 0.000 0.418 69 D N 0.937 121.310 120.400 -0.045 0.000 2.117 69 D HA -0.263 4.353 4.640 -0.041 0.000 0.197 69 D C 2.291 178.538 176.300 -0.088 0.000 0.987 69 D CA 1.391 55.369 54.000 -0.036 0.000 0.829 69 D CB -0.065 40.746 40.800 0.018 0.000 0.961 69 D HN 0.225 nan 8.370 nan 0.000 0.460 70 M N -0.264 119.253 119.600 -0.138 0.000 2.080 70 M HA -0.174 4.282 4.480 -0.041 0.000 0.260 70 M C 1.779 177.922 176.300 -0.262 0.000 1.068 70 M CA 1.369 56.564 55.300 -0.176 0.000 1.109 70 M CB -0.055 32.419 32.600 -0.209 0.000 1.342 70 M HN -0.002 nan 8.290 nan 0.000 0.405 71 V N 1.722 121.394 119.914 -0.402 0.000 2.295 71 V HA -0.291 3.804 4.120 -0.041 0.000 0.246 71 V C 2.120 178.100 176.094 -0.190 0.000 1.049 71 V CA 2.061 64.154 62.300 -0.345 0.000 1.024 71 V CB -1.276 30.314 31.823 -0.388 0.000 0.648 71 V HN 0.537 nan 8.190 nan 0.000 0.447 72 N N 0.438 119.051 118.700 -0.145 0.000 2.084 72 N HA -0.145 4.570 4.740 -0.041 0.000 0.190 72 N C 2.005 177.471 175.510 -0.073 0.000 1.030 72 N CA 1.522 54.520 53.050 -0.087 0.000 0.849 72 N CB -0.381 38.070 38.487 -0.061 0.000 1.012 72 N HN 0.471 nan 8.380 nan 0.000 0.423 73 R N -0.026 120.431 120.500 -0.072 0.000 2.092 73 R HA 0.042 4.358 4.340 -0.041 0.000 0.231 73 R C 2.386 178.653 176.300 -0.056 0.000 1.119 73 R CA 1.039 57.107 56.100 -0.053 0.000 0.970 73 R CB -0.438 29.836 30.300 -0.042 0.000 0.864 73 R HN 0.252 nan 8.270 nan 0.000 0.440 74 c N -0.620 117.932 118.600 -0.080 0.000 2.446 74 c HA -0.058 4.487 4.570 -0.041 0.000 0.277 74 c C 2.974 177.021 174.090 -0.072 0.000 1.275 74 c CA 0.939 57.221 56.329 -0.079 0.000 1.727 74 c CB -0.650 41.791 42.510 -0.114 0.000 2.010 74 c HN 0.534 nan 8.230 nan 0.000 0.486 75 S N 0.633 116.284 115.700 -0.082 0.000 2.370 75 S HA -0.147 4.298 4.470 -0.041 0.000 0.226 75 S C 2.024 176.596 174.600 -0.046 0.000 1.033 75 S CA 1.638 59.798 58.200 -0.067 0.000 1.011 75 S CB -0.311 62.847 63.200 -0.070 0.000 0.852 75 S HN 0.620 nan 8.310 nan 0.000 0.457 76 A N 0.683 123.478 122.820 -0.041 0.000 2.019 76 A HA 0.271 4.566 4.320 -0.041 0.000 0.219 76 A C 2.193 179.764 177.584 -0.023 0.000 1.164 76 A CA 1.602 53.622 52.037 -0.029 0.000 0.644 76 A CB -0.884 18.101 19.000 -0.026 0.000 0.805 76 A HN 0.718 nan 8.150 nan 0.000 0.449 77 A N -1.827 120.978 122.820 -0.024 0.000 2.238 77 A HA 0.420 4.715 4.320 -0.041 0.000 0.208 77 A C 1.670 179.246 177.584 -0.014 0.000 1.177 77 A CA 1.133 53.161 52.037 -0.015 0.000 0.804 77 A CB -0.801 18.193 19.000 -0.010 0.000 0.823 77 A HN 1.860 nan 8.150 nan 0.000 0.482 78 G N -1.525 107.262 108.800 -0.022 0.000 2.142 78 G HA2 -0.133 3.802 3.960 -0.041 0.000 0.225 78 G HA3 -0.133 3.802 3.960 -0.041 0.000 0.225 78 G C -0.111 174.774 174.900 -0.024 0.000 1.015 78 G CA 0.084 45.171 45.100 -0.021 0.000 0.716 78 G HN 0.919 nan 8.290 nan 0.000 0.508 79 V N 0.992 120.882 119.914 -0.040 0.000 2.444 79 V HA 0.470 4.565 4.120 -0.041 0.000 0.294 79 V C -0.208 175.820 176.094 -0.109 0.000 1.022 79 V CA -1.247 61.017 62.300 -0.060 0.000 0.850 79 V CB 1.762 33.554 31.823 -0.051 0.000 0.992 79 V HN 0.236 nan 8.190 nan 0.000 0.426 80 D N 3.764 124.074 120.400 -0.149 0.000 2.344 80 D HA 0.417 5.032 4.640 -0.041 0.000 0.244 80 D C -0.307 175.817 176.300 -0.294 0.000 1.134 80 D CA -0.122 53.763 54.000 -0.192 0.000 0.930 80 D CB 1.423 42.126 40.800 -0.163 0.000 1.175 80 D HN 0.155 nan 8.370 nan 0.000 0.437 81 I N 1.681 122.113 120.570 -0.230 0.000 2.406 81 I HA 0.178 4.323 4.170 -0.041 0.000 0.290 81 I C -0.719 175.358 176.117 -0.067 0.000 0.999 81 I CA -0.657 60.514 61.300 -0.215 0.000 1.124 81 I CB 0.696 38.554 38.000 -0.236 0.000 1.289 81 I HN 0.161 nan 8.210 nan 0.000 0.441 82 Y N 5.075 125.285 120.300 -0.150 0.000 2.335 82 Y HA 0.452 4.977 4.550 -0.042 0.000 0.338 82 Y C 0.260 176.099 175.900 -0.101 0.000 0.977 82 Y CA -1.366 56.626 58.100 -0.179 0.000 1.114 82 Y CB 1.820 40.258 38.460 -0.037 0.000 1.182 82 Y HN 0.135 nan 8.280 nan 0.000 0.463 83 V N 3.859 123.748 119.914 -0.042 0.000 2.394 83 V HA 0.139 4.234 4.120 -0.041 0.000 0.282 83 V C -0.058 176.142 176.094 0.178 0.000 1.031 83 V CA -0.962 61.391 62.300 0.089 0.000 0.881 83 V CB 1.508 33.382 31.823 0.085 0.000 0.982 83 V HN 0.597 nan 8.190 nan 0.000 0.451 84 D N 3.665 124.179 120.400 0.191 0.000 2.346 84 D HA 0.111 4.726 4.640 -0.041 0.000 0.260 84 D C -0.035 176.390 176.300 0.207 0.000 1.252 84 D CA 0.267 54.376 54.000 0.181 0.000 0.895 84 D CB 0.734 41.649 40.800 0.192 0.000 1.097 84 D HN 0.569 nan 8.370 nan 0.000 0.489 85 T N 5.046 119.743 114.554 0.238 0.000 2.771 85 T HA 0.247 4.572 4.350 -0.041 0.000 0.281 85 T C 0.227 174.976 174.700 0.082 0.000 0.982 85 T CA -0.849 61.380 62.100 0.215 0.000 0.978 85 T CB 1.015 70.060 68.868 0.295 0.000 0.930 85 T HN 0.161 nan 8.240 nan 0.000 0.447 86 L N 5.462 126.677 121.223 -0.013 0.000 2.312 86 L HA 0.340 4.655 4.340 -0.041 0.000 0.287 86 L C 1.356 178.086 176.870 -0.234 0.000 1.091 86 L CA 0.184 54.948 54.840 -0.126 0.000 0.846 86 L CB -0.134 41.830 42.059 -0.158 0.000 1.219 86 L HN 0.777 nan 8.230 nan 0.000 0.439 87 I N -0.723 119.692 120.570 -0.259 0.000 3.941 87 I HA 0.143 4.288 4.170 -0.041 0.000 0.321 87 I C 1.426 177.398 176.117 -0.241 0.000 1.284 87 I CA 0.307 61.421 61.300 -0.309 0.000 1.226 87 I CB 0.103 37.822 38.000 -0.467 0.000 1.045 87 I HN 0.439 nan 8.210 nan 0.000 0.420 88 N N 0.808 119.372 118.700 -0.228 0.000 2.402 88 N HA -0.004 4.711 4.740 -0.041 0.000 0.174 88 N C 0.460 175.934 175.510 -0.060 0.000 1.027 88 N CA 0.538 53.538 53.050 -0.084 0.000 0.891 88 N CB 0.318 38.885 38.487 0.133 0.000 1.016 88 N HN 0.649 nan 8.380 nan 0.000 0.439 89 H N -2.981 116.059 119.070 -0.050 0.000 2.933 89 H HA 0.366 4.897 4.556 -0.042 0.000 0.310 89 H C -1.051 174.232 175.328 -0.074 0.000 1.351 89 H CA -0.906 55.119 56.048 -0.040 0.000 1.137 89 H CB 0.572 30.323 29.762 -0.019 0.000 1.853 89 H HN -0.187 nan 8.280 nan 0.000 0.539 90 M N 0.423 120.066 119.600 0.073 0.000 2.796 90 M HA 0.558 5.013 4.480 -0.041 0.000 0.303 90 M C 0.435 176.719 176.300 -0.028 0.000 1.240 90 M CA -0.665 54.515 55.300 -0.201 0.000 0.831 90 M CB 1.801 33.932 32.600 -0.781 0.000 1.750 90 M HN 0.848 nan 8.290 nan 0.000 0.484 91 A N 0.938 123.707 122.820 -0.085 0.000 2.547 91 A HA 0.507 4.802 4.320 -0.041 0.000 0.233 91 A C 0.225 177.930 177.584 0.201 0.000 1.067 91 A CA 0.206 52.269 52.037 0.044 0.000 0.763 91 A CB -0.252 18.596 19.000 -0.253 0.000 1.007 91 A HN 0.881 nan 8.150 nan 0.000 0.506 92 A N 0.929 123.856 122.820 0.178 0.000 2.279 92 A HA 0.722 5.017 4.320 -0.041 0.000 0.303 92 A C 1.355 179.096 177.584 0.261 0.000 1.108 92 A CA 0.529 52.658 52.037 0.154 0.000 0.830 92 A CB -0.239 18.792 19.000 0.052 0.000 1.106 92 A HN 2.893 nan 8.150 nan 0.000 0.493 93 G N 0.226 109.118 108.800 0.153 0.000 2.596 93 G HA2 0.048 3.984 3.960 -0.041 0.000 0.295 93 G HA3 0.048 3.984 3.960 -0.041 0.000 0.295 93 G C 0.410 175.355 174.900 0.076 0.000 1.240 93 G CA 1.142 46.300 45.100 0.097 0.000 0.985 93 G HN 2.539 nan 8.290 nan 0.000 0.555 94 S N -1.316 114.298 115.700 -0.142 0.000 2.627 94 S HA 1.027 5.472 4.470 -0.041 0.000 0.283 94 S C 0.207 174.314 174.600 -0.822 0.000 1.127 94 S CA 0.562 58.371 58.200 -0.653 0.000 0.863 94 S CB 1.880 64.829 63.200 -0.418 0.000 1.121 94 S HN 2.873 nan 8.310 nan 0.000 0.479 95 G N 0.166 108.217 108.800 -1.247 0.000 2.441 95 G HA2 0.446 4.381 3.960 -0.041 0.000 0.222 95 G HA3 0.446 4.381 3.960 -0.041 0.000 0.222 95 G C -1.370 173.259 174.900 -0.452 0.000 1.254 95 G CA -0.097 44.627 45.100 -0.626 0.000 0.959 95 G HN 1.103 nan 8.290 nan 0.000 0.474 96 T N -0.237 114.302 114.554 -0.025 0.000 2.900 96 T HA 0.717 5.042 4.350 -0.041 0.000 0.295 96 T C 0.363 175.201 174.700 0.230 0.000 1.044 96 T CA 0.243 62.406 62.100 0.104 0.000 0.995 96 T CB 1.710 70.592 68.868 0.024 0.000 1.072 96 T HN 1.308 nan 8.240 nan 0.000 0.473 97 G N 0.231 109.149 108.800 0.197 0.000 2.511 97 G HA2 0.462 4.397 3.960 -0.041 0.000 0.316 97 G HA3 0.462 4.397 3.960 -0.041 0.000 0.316 97 G C 1.099 175.997 174.900 -0.003 0.000 1.210 97 G CA -0.389 44.774 45.100 0.105 0.000 0.969 97 G HN 0.789 nan 8.290 nan 0.000 0.492 98 T N -2.846 111.637 114.554 -0.119 0.000 3.155 98 T HA 0.153 4.478 4.350 -0.041 0.000 0.264 98 T C 1.516 176.176 174.700 -0.067 0.000 1.160 98 T CA 1.277 63.285 62.100 -0.152 0.000 1.075 98 T CB 0.124 68.778 68.868 -0.357 0.000 0.921 98 T HN 0.728 nan 8.240 nan 0.000 0.533 99 A N -0.174 122.628 122.820 -0.030 0.000 2.538 99 A HA 0.730 5.025 4.320 -0.041 0.000 0.269 99 A C 1.787 179.378 177.584 0.011 0.000 1.231 99 A CA 0.237 52.273 52.037 -0.001 0.000 0.948 99 A CB -0.387 18.618 19.000 0.008 0.000 1.110 99 A HN 1.068 nan 8.150 nan 0.000 0.529 100 G N -0.131 108.677 108.800 0.014 0.000 2.217 100 G HA2 -0.244 3.692 3.960 -0.041 0.000 0.246 100 G HA3 -0.244 3.692 3.960 -0.041 0.000 0.246 100 G C 0.055 174.974 174.900 0.033 0.000 0.990 100 G CA 0.039 45.151 45.100 0.019 0.000 0.627 100 G HN 0.461 nan 8.290 nan 0.000 0.522 101 N N 1.232 119.963 118.700 0.051 0.000 2.492 101 N HA 0.432 5.147 4.740 -0.041 0.000 0.260 101 N C 0.148 175.727 175.510 0.116 0.000 1.215 101 N CA 0.630 53.724 53.050 0.074 0.000 0.923 101 N CB 1.170 39.708 38.487 0.084 0.000 1.092 101 N HN 0.307 nan 8.380 nan 0.000 0.448 102 S N 1.048 116.795 115.700 0.079 0.000 2.651 102 S HA 0.745 5.190 4.470 -0.041 0.000 0.291 102 S C -0.407 174.244 174.600 0.084 0.000 1.141 102 S CA -0.638 57.580 58.200 0.030 0.000 1.027 102 S CB 0.644 63.812 63.200 -0.054 0.000 1.043 102 S HN 0.495 nan 8.310 nan 0.000 0.530 103 F N -1.649 118.210 119.950 -0.151 0.000 2.686 103 F HA 0.914 5.417 4.527 -0.041 0.000 0.311 103 F C -0.331 175.263 175.800 -0.344 0.000 1.128 103 F CA -0.723 57.068 58.000 -0.349 0.000 0.946 103 F CB 1.201 39.872 39.000 -0.548 0.000 1.336 103 F HN 0.834 nan 8.300 nan 0.000 0.457 104 G N 0.561 109.119 108.800 -0.403 0.000 2.405 104 G HA2 0.349 4.285 3.960 -0.041 0.000 0.303 104 G HA3 0.349 4.285 3.960 -0.041 0.000 0.303 104 G C -1.505 173.261 174.900 -0.223 0.000 1.644 104 G CA -0.532 44.361 45.100 -0.345 0.000 0.899 104 G HN 1.337 nan 8.290 nan 0.000 0.667 105 N N 0.779 119.386 118.700 -0.155 0.000 2.714 105 N HA -0.209 4.506 4.740 -0.041 0.000 0.253 105 N C 0.708 176.151 175.510 -0.112 0.000 1.024 105 N CA 0.777 53.763 53.050 -0.106 0.000 0.726 105 N CB -0.537 37.903 38.487 -0.080 0.000 0.908 105 N HN 0.970 nan 8.380 nan 0.000 0.542 106 K N -2.246 118.056 120.400 -0.162 0.000 3.130 106 K HA -0.245 4.050 4.320 -0.041 0.000 0.282 106 K C -0.445 176.181 176.600 0.044 0.000 1.145 106 K CA 1.057 57.236 56.287 -0.181 0.000 0.831 106 K CB -1.125 31.195 32.500 -0.299 0.000 1.226 106 K HN 0.439 nan 8.250 nan 0.000 0.478 107 S N 0.450 116.066 115.700 -0.141 0.000 2.498 107 S HA 0.659 5.105 4.470 -0.041 0.000 0.324 107 S C -0.636 173.849 174.600 -0.191 0.000 1.071 107 S CA -0.815 57.383 58.200 -0.004 0.000 1.113 107 S CB 0.365 63.547 63.200 -0.029 0.000 0.976 107 S HN 0.226 nan 8.310 nan 0.000 0.462 108 F N 4.233 124.320 119.950 0.229 0.000 2.618 108 F HA 0.535 5.038 4.527 -0.041 0.000 0.332 108 F C -1.232 174.624 175.800 0.094 0.000 1.061 108 F CA -1.962 56.152 58.000 0.190 0.000 0.974 108 F CB 1.068 40.197 39.000 0.215 0.000 1.310 108 F HN 0.322 nan 8.300 nan 0.000 0.491 109 P HA -0.098 nan 4.420 nan 0.000 0.222 109 P C 0.855 178.159 177.300 0.007 0.000 1.147 109 P CA 1.715 64.864 63.100 0.081 0.000 0.790 109 P CB 0.197 31.924 31.700 0.043 0.000 0.780 110 I N -7.491 113.038 120.570 -0.069 0.000 4.154 110 I HA 0.312 4.458 4.170 -0.041 0.000 0.334 110 I C -0.168 175.740 176.117 -0.349 0.000 1.371 110 I CA -0.481 60.646 61.300 -0.287 0.000 1.110 110 I CB 0.116 37.745 38.000 -0.619 0.000 1.085 110 I HN -0.301 nan 8.210 nan 0.000 0.398 111 Y N 1.465 121.880 120.300 0.191 0.000 2.524 111 Y HA 0.615 5.140 4.550 -0.041 0.000 0.347 111 Y C 0.268 176.352 175.900 0.307 0.000 1.005 111 Y CA -1.169 57.060 58.100 0.214 0.000 1.025 111 Y CB 1.941 40.473 38.460 0.120 0.000 1.275 111 Y HN 0.071 nan 8.280 nan 0.000 0.460 112 S N 0.565 116.502 115.700 0.395 0.000 2.718 112 S HA 0.529 4.974 4.470 -0.041 0.000 0.300 112 S C -2.470 172.385 174.600 0.425 0.000 1.117 112 S CA -1.734 56.646 58.200 0.300 0.000 1.002 112 S CB 2.320 65.595 63.200 0.125 0.000 1.092 112 S HN 0.337 nan 8.310 nan 0.000 0.542 113 P HA -0.042 nan 4.420 nan 0.000 0.219 113 P C 0.884 178.375 177.300 0.318 0.000 1.146 113 P CA 1.077 64.373 63.100 0.326 0.000 0.808 113 P CB -0.013 31.778 31.700 0.153 0.000 0.779 114 Q N -0.966 118.951 119.800 0.196 0.000 2.488 114 Q HA -0.057 4.258 4.340 -0.041 0.000 0.211 114 Q C 0.996 177.041 176.000 0.074 0.000 0.967 114 Q CA 0.927 56.802 55.803 0.120 0.000 0.926 114 Q CB -0.672 28.103 28.738 0.062 0.000 0.992 114 Q HN 0.306 nan 8.270 nan 0.000 0.506 115 D N -0.879 119.550 120.400 0.048 0.000 2.328 115 D HA 0.074 4.690 4.640 -0.041 0.000 0.221 115 D C -0.523 175.440 176.300 -0.561 0.000 1.072 115 D CA 0.283 54.165 54.000 -0.198 0.000 0.850 115 D CB 0.298 41.014 40.800 -0.141 0.000 0.922 115 D HN 0.127 nan 8.370 nan 0.000 0.516 116 F N -0.459 119.442 119.950 -0.081 0.000 2.579 116 F HA 0.329 4.831 4.527 -0.042 0.000 0.324 116 F C 0.886 176.645 175.800 -0.069 0.000 1.058 116 F CA -1.035 56.880 58.000 -0.143 0.000 0.944 116 F CB 1.056 40.025 39.000 -0.052 0.000 1.245 116 F HN -0.220 nan 8.300 nan 0.000 0.477 117 H N -0.236 118.939 119.070 0.175 0.000 2.690 117 H HA 0.109 4.640 4.556 -0.041 0.000 0.365 117 H C -0.219 175.176 175.328 0.113 0.000 1.142 117 H CA -0.523 55.583 56.048 0.097 0.000 1.417 117 H CB 0.703 30.487 29.762 0.037 0.000 1.446 117 H HN 0.532 nan 8.280 nan 0.000 0.599 118 E N 1.189 121.525 120.200 0.226 0.000 2.414 118 E HA -0.014 4.311 4.350 -0.041 0.000 0.263 118 E C -0.451 176.219 176.600 0.116 0.000 1.000 118 E CA -0.370 56.116 56.400 0.143 0.000 0.914 118 E CB 0.550 30.319 29.700 0.115 0.000 0.948 118 E HN 0.520 nan 8.360 nan 0.000 0.444 119 S N 2.765 118.514 115.700 0.081 0.000 2.546 119 S HA 0.113 4.558 4.470 -0.041 0.000 0.290 119 S C -0.293 174.333 174.600 0.042 0.000 1.290 119 S CA -0.362 57.869 58.200 0.052 0.000 1.069 119 S CB -0.330 62.885 63.200 0.025 0.000 0.846 119 S HN 0.611 nan 8.310 nan 0.000 0.495 120 c N 1.136 119.754 118.600 0.031 0.000 3.307 120 c HA 0.708 5.253 4.570 -0.041 0.000 0.333 120 c C -0.351 173.741 174.090 0.004 0.000 1.291 120 c CA -1.122 55.220 56.329 0.022 0.000 1.273 120 c CB 0.849 43.380 42.510 0.035 0.000 1.580 120 c HN 0.613 nan 8.230 nan 0.000 0.481 121 T N 1.950 116.502 114.554 -0.003 0.000 2.795 121 T HA 0.537 4.862 4.350 -0.041 0.000 0.282 121 T C 0.029 174.713 174.700 -0.027 0.000 0.980 121 T CA -0.092 61.998 62.100 -0.016 0.000 1.012 121 T CB 0.696 69.556 68.868 -0.013 0.000 0.936 121 T HN 0.601 nan 8.240 nan 0.000 0.457 122 I N 3.970 124.515 120.570 -0.042 0.000 2.452 122 I HA 0.166 4.311 4.170 -0.041 0.000 0.287 122 I C 0.512 176.596 176.117 -0.055 0.000 1.079 122 I CA -0.266 60.985 61.300 -0.081 0.000 1.387 122 I CB 0.382 38.321 38.000 -0.102 0.000 1.404 122 I HN 0.616 nan 8.210 nan 0.000 0.522 123 N N 4.809 123.471 118.700 -0.064 0.000 2.466 123 N HA 0.135 4.851 4.740 -0.041 0.000 0.294 123 N C 1.028 176.551 175.510 0.021 0.000 1.129 123 N CA -0.703 52.343 53.050 -0.006 0.000 0.931 123 N CB 0.890 39.376 38.487 -0.001 0.000 1.193 123 N HN 0.538 nan 8.380 nan 0.000 0.500 124 N N 0.715 119.487 118.700 0.121 0.000 2.137 124 N HA -0.212 4.503 4.740 -0.041 0.000 0.190 124 N C 1.145 176.790 175.510 0.225 0.000 1.017 124 N CA 1.667 54.866 53.050 0.248 0.000 0.859 124 N CB 0.038 38.622 38.487 0.162 0.000 1.002 124 N HN 0.625 nan 8.380 nan 0.000 0.428 125 S N -0.342 115.421 115.700 0.105 0.000 2.481 125 S HA -0.045 4.400 4.470 -0.041 0.000 0.231 125 S C 1.205 175.834 174.600 0.047 0.000 0.996 125 S CA 0.671 58.919 58.200 0.080 0.000 0.942 125 S CB -0.000 63.228 63.200 0.048 0.000 0.768 125 S HN 0.218 nan 8.310 nan 0.000 0.520 126 D N 1.066 121.450 120.400 -0.026 0.000 2.178 126 D HA -0.059 4.557 4.640 -0.041 0.000 0.201 126 D C 1.357 177.582 176.300 -0.124 0.000 0.980 126 D CA 1.013 54.950 54.000 -0.106 0.000 0.842 126 D CB -0.466 40.213 40.800 -0.201 0.000 0.948 126 D HN 0.505 nan 8.370 nan 0.000 0.472 127 Y N 0.941 121.251 120.300 0.016 0.000 2.207 127 Y HA -0.091 4.435 4.550 -0.040 0.000 0.287 127 Y C 2.637 178.540 175.900 0.005 0.000 1.156 127 Y CA 1.482 59.583 58.100 0.001 0.000 1.182 127 Y CB -0.612 37.848 38.460 -0.000 0.000 0.979 127 Y HN 0.027 nan 8.280 nan 0.000 0.521 128 G N -0.817 108.078 108.800 0.158 0.000 2.603 128 G HA2 -0.130 3.805 3.960 -0.041 0.000 0.214 128 G HA3 -0.130 3.805 3.960 -0.041 0.000 0.214 128 G C 0.735 175.671 174.900 0.060 0.000 1.140 128 G CA 0.781 45.940 45.100 0.098 0.000 0.800 128 G HN 0.561 nan 8.290 nan 0.000 0.533 129 N N -1.500 117.226 118.700 0.043 0.000 2.217 129 N HA 0.123 4.839 4.740 -0.041 0.000 0.239 129 N C -0.991 174.531 175.510 0.020 0.000 1.330 129 N CA -0.303 52.764 53.050 0.029 0.000 0.838 129 N CB 0.703 39.205 38.487 0.025 0.000 1.287 129 N HN -0.063 nan 8.380 nan 0.000 0.498 130 D N 0.879 121.286 120.400 0.011 0.000 2.411 130 D HA 0.137 4.752 4.640 -0.041 0.000 0.239 130 D C 0.803 177.110 176.300 0.011 0.000 1.307 130 D CA -0.279 53.733 54.000 0.020 0.000 0.930 130 D CB 0.965 41.776 40.800 0.018 0.000 1.395 130 D HN 0.359 nan 8.370 nan 0.000 0.536 131 R N 1.715 122.234 120.500 0.031 0.000 2.148 131 R HA -0.161 4.154 4.340 -0.041 0.000 0.227 131 R C 1.611 177.920 176.300 0.015 0.000 1.103 131 R CA 0.880 56.990 56.100 0.017 0.000 0.983 131 R CB -0.551 29.768 30.300 0.032 0.000 0.874 131 R HN 0.348 nan 8.270 nan 0.000 0.451 132 Y N 1.749 122.020 120.300 -0.048 0.000 2.145 132 Y HA -0.101 4.424 4.550 -0.041 0.000 0.286 132 Y C 2.217 178.073 175.900 -0.073 0.000 1.145 132 Y CA 1.631 59.696 58.100 -0.059 0.000 1.148 132 Y CB 0.013 38.440 38.460 -0.056 0.000 0.981 132 Y HN -0.064 nan 8.280 nan 0.000 0.507 133 R N -0.669 119.843 120.500 0.021 0.000 2.075 133 R HA -0.133 4.182 4.340 -0.041 0.000 0.232 133 R C 2.197 178.410 176.300 -0.144 0.000 1.126 133 R CA 1.526 57.586 56.100 -0.067 0.000 0.963 133 R CB -0.724 29.572 30.300 -0.006 0.000 0.858 133 R HN 0.281 nan 8.270 nan 0.000 0.435 134 V N 1.381 121.200 119.914 -0.158 0.000 2.332 134 V HA -0.268 3.828 4.120 -0.041 0.000 0.248 134 V C 2.036 178.095 176.094 -0.057 0.000 1.055 134 V CA 1.845 64.035 62.300 -0.184 0.000 1.038 134 V CB -0.367 31.318 31.823 -0.230 0.000 0.651 134 V HN 0.419 nan 8.190 nan 0.000 0.450 135 Q N -1.076 118.660 119.800 -0.107 0.000 2.384 135 Q HA 0.093 4.408 4.340 -0.041 0.000 0.207 135 Q C 1.471 177.389 176.000 -0.136 0.000 0.904 135 Q CA 0.402 56.169 55.803 -0.061 0.000 0.933 135 Q CB 0.169 28.874 28.738 -0.055 0.000 1.077 135 Q HN 0.654 nan 8.270 nan 0.000 0.522 136 N N -0.793 117.696 118.700 -0.351 0.000 2.273 136 N HA 0.091 4.806 4.740 -0.041 0.000 0.192 136 N C 0.167 175.548 175.510 -0.216 0.000 1.132 136 N CA 0.087 52.812 53.050 -0.542 0.000 0.887 136 N CB 0.897 38.701 38.487 -1.139 0.000 1.048 136 N HN 0.074 nan 8.380 nan 0.000 0.490 137 c N 1.687 120.208 118.600 -0.133 0.000 2.345 137 c HA 0.309 4.855 4.570 -0.041 0.000 0.369 137 c C 0.805 174.900 174.090 0.008 0.000 1.273 137 c CA -0.737 55.569 56.329 -0.038 0.000 2.310 137 c CB 0.880 43.363 42.510 -0.044 0.000 2.219 137 c HN 0.287 nan 8.230 nan 0.000 0.587 138 E N 0.688 120.887 120.200 -0.002 0.000 2.289 138 E HA 0.301 4.626 4.350 -0.041 0.000 0.278 138 E C -0.817 175.737 176.600 -0.077 0.000 1.032 138 E CA -0.337 56.047 56.400 -0.027 0.000 0.854 138 E CB 0.720 30.403 29.700 -0.028 0.000 1.046 138 E HN 0.359 nan 8.360 nan 0.000 0.409 139 L N 5.286 126.417 121.223 -0.153 0.000 2.283 139 L HA 0.062 4.377 4.340 -0.041 0.000 0.287 139 L C 0.107 176.844 176.870 -0.222 0.000 1.073 139 L CA -0.261 54.440 54.840 -0.232 0.000 0.822 139 L CB 0.623 42.408 42.059 -0.456 0.000 1.186 139 L HN 0.516 nan 8.230 nan 0.000 0.436 140 V N 3.310 123.132 119.914 -0.152 0.000 5.359 140 V HA -0.200 3.895 4.120 -0.041 0.000 0.278 140 V C 1.126 177.129 176.094 -0.151 0.000 0.622 140 V CA 1.100 63.308 62.300 -0.153 0.000 0.649 140 V CB -2.663 29.038 31.823 -0.203 0.000 0.408 140 V HN 2.098 nan 8.190 nan 0.000 0.918 141 G N -1.367 107.367 108.800 -0.111 0.000 2.205 141 G HA2 -0.193 3.742 3.960 -0.041 0.000 0.261 141 G HA3 -0.193 3.742 3.960 -0.041 0.000 0.261 141 G C -0.097 174.755 174.900 -0.080 0.000 0.980 141 G CA 0.055 45.105 45.100 -0.082 0.000 0.632 141 G HN 1.444 nan 8.290 nan 0.000 0.533 142 L N 1.574 122.717 121.223 -0.133 0.000 2.462 142 L HA 0.612 4.927 4.340 -0.041 0.000 0.272 142 L C 1.357 178.205 176.870 -0.037 0.000 1.166 142 L CA 0.021 54.791 54.840 -0.118 0.000 0.880 142 L CB 0.182 42.028 42.059 -0.354 0.000 1.142 142 L HN 0.621 nan 8.230 nan 0.000 0.473 143 A N 2.948 125.760 122.820 -0.014 0.000 2.537 143 A HA 0.024 4.319 4.320 -0.041 0.000 0.260 143 A C 0.252 177.939 177.584 0.172 0.000 1.082 143 A CA -0.173 51.820 52.037 -0.073 0.000 0.765 143 A CB -0.610 18.105 19.000 -0.476 0.000 1.019 143 A HN 0.735 nan 8.150 nan 0.000 0.507 144 D N 2.775 123.300 120.400 0.210 0.000 2.336 144 D HA 0.377 4.993 4.640 -0.041 0.000 0.249 144 D C 0.123 176.519 176.300 0.160 0.000 1.213 144 D CA 0.021 54.151 54.000 0.216 0.000 0.870 144 D CB 0.245 41.176 40.800 0.219 0.000 1.076 144 D HN 0.499 nan 8.370 nan 0.000 0.483 145 L N 2.824 124.018 121.223 -0.048 0.000 2.485 145 L HA 0.059 4.374 4.340 -0.041 0.000 0.275 145 L C 0.696 177.173 176.870 -0.656 0.000 1.207 145 L CA 0.052 54.597 54.840 -0.493 0.000 0.855 145 L CB 0.474 42.204 42.059 -0.548 0.000 1.114 145 L HN 0.462 nan 8.230 nan 0.000 0.485 146 D N 1.287 121.255 120.400 -0.720 0.000 2.470 146 D HA 0.002 4.617 4.640 -0.041 0.000 0.226 146 D C 1.266 177.370 176.300 -0.328 0.000 1.196 146 D CA -0.215 53.380 54.000 -0.674 0.000 0.979 146 D CB 0.639 41.225 40.800 -0.358 0.000 1.059 146 D HN 0.586 nan 8.370 nan 0.000 0.515 147 T N 0.028 114.437 114.554 -0.241 0.000 3.098 147 T HA -0.008 4.317 4.350 -0.041 0.000 0.266 147 T C 1.530 176.197 174.700 -0.055 0.000 1.145 147 T CA 0.601 62.624 62.100 -0.129 0.000 1.092 147 T CB 0.099 68.915 68.868 -0.086 0.000 0.908 147 T HN 0.250 nan 8.240 nan 0.000 0.526 148 A N 1.131 123.944 122.820 -0.011 0.000 2.195 148 A HA 0.411 4.706 4.320 -0.041 0.000 0.210 148 A C 1.462 179.051 177.584 0.007 0.000 1.165 148 A CA 0.105 52.152 52.037 0.017 0.000 0.806 148 A CB -0.223 18.812 19.000 0.059 0.000 0.847 148 A HN 0.505 nan 8.150 nan 0.000 0.482 149 S N 0.082 115.775 115.700 -0.011 0.000 2.531 149 S HA 0.089 4.535 4.470 -0.041 0.000 0.279 149 S C 0.986 175.598 174.600 0.021 0.000 1.305 149 S CA -0.173 58.035 58.200 0.014 0.000 1.058 149 S CB 0.417 63.626 63.200 0.015 0.000 0.899 149 S HN 0.448 nan 8.310 nan 0.000 0.493 150 N N 3.323 122.050 118.700 0.044 0.000 2.223 150 N HA -0.160 4.555 4.740 -0.041 0.000 0.185 150 N C 1.351 176.891 175.510 0.050 0.000 1.016 150 N CA 1.817 54.888 53.050 0.036 0.000 0.863 150 N CB -0.468 38.045 38.487 0.044 0.000 0.983 150 N HN 0.834 nan 8.380 nan 0.000 0.429 151 Y N 0.350 120.647 120.300 -0.005 0.000 2.163 151 Y HA -0.119 4.406 4.550 -0.041 0.000 0.288 151 Y C 2.084 178.002 175.900 0.029 0.000 1.136 151 Y CA 1.418 59.522 58.100 0.006 0.000 1.147 151 Y CB -0.587 37.880 38.460 0.011 0.000 0.987 151 Y HN -0.083 nan 8.280 nan 0.000 0.509 152 V N 0.960 120.854 119.914 -0.034 0.000 2.287 152 V HA -0.363 3.732 4.120 -0.041 0.000 0.248 152 V C 2.293 178.308 176.094 -0.133 0.000 1.053 152 V CA 2.395 64.652 62.300 -0.072 0.000 1.027 152 V CB -0.847 30.918 31.823 -0.097 0.000 0.646 152 V HN 0.475 nan 8.190 nan 0.000 0.447 153 Q N -0.193 119.539 119.800 -0.112 0.000 2.124 153 Q HA -0.211 4.105 4.340 -0.041 0.000 0.202 153 Q C 2.214 178.138 176.000 -0.127 0.000 0.977 153 Q CA 1.593 57.329 55.803 -0.111 0.000 0.850 153 Q CB -0.274 28.419 28.738 -0.075 0.000 0.901 153 Q HN 0.626 nan 8.270 nan 0.000 0.429 154 N N -0.257 118.354 118.700 -0.148 0.000 2.188 154 N HA -0.089 4.626 4.740 -0.041 0.000 0.184 154 N C 1.724 177.125 175.510 -0.182 0.000 1.018 154 N CA 1.512 54.474 53.050 -0.147 0.000 0.858 154 N CB -0.346 38.061 38.487 -0.133 0.000 0.989 154 N HN 0.195 nan 8.380 nan 0.000 0.426 155 T N 1.487 115.869 114.554 -0.286 0.000 2.777 155 T HA 0.052 4.377 4.350 -0.041 0.000 0.266 155 T C 2.116 176.791 174.700 -0.041 0.000 1.040 155 T CA 0.658 62.623 62.100 -0.225 0.000 1.141 155 T CB -0.090 68.525 68.868 -0.421 0.000 0.868 155 T HN 0.168 nan 8.240 nan 0.000 0.444 156 I N 1.350 121.881 120.570 -0.065 0.000 2.252 156 I HA -0.098 4.047 4.170 -0.041 0.000 0.245 156 I C 2.930 178.952 176.117 -0.158 0.000 1.102 156 I CA 0.929 62.139 61.300 -0.150 0.000 1.385 156 I CB -0.449 37.432 38.000 -0.197 0.000 1.064 156 I HN 0.182 nan 8.210 nan 0.000 0.414 157 A N 0.804 123.537 122.820 -0.145 0.000 1.933 157 A HA -0.124 4.172 4.320 -0.041 0.000 0.218 157 A C 2.528 180.041 177.584 -0.117 0.000 1.175 157 A CA 1.737 53.688 52.037 -0.143 0.000 0.628 157 A CB -0.692 18.241 19.000 -0.112 0.000 0.814 157 A HN 0.424 nan 8.150 nan 0.000 0.444 158 A N -1.389 121.386 122.820 -0.075 0.000 1.930 158 A HA -0.065 4.230 4.320 -0.041 0.000 0.217 158 A C 2.122 179.700 177.584 -0.009 0.000 1.175 158 A CA 1.615 53.630 52.037 -0.038 0.000 0.627 158 A CB -0.757 18.231 19.000 -0.020 0.000 0.815 158 A HN 0.730 nan 8.150 nan 0.000 0.443 159 Y N 0.590 120.793 120.300 -0.162 0.000 2.145 159 Y HA -0.171 4.354 4.550 -0.041 0.000 0.286 159 Y C 1.960 177.746 175.900 -0.191 0.000 1.145 159 Y CA 1.597 59.579 58.100 -0.196 0.000 1.148 159 Y CB -0.418 37.776 38.460 -0.445 0.000 0.981 159 Y HN 0.255 nan 8.280 nan 0.000 0.507 160 I N 0.484 120.819 120.570 -0.393 0.000 2.208 160 I HA -0.375 3.770 4.170 -0.041 0.000 0.245 160 I C 1.929 177.841 176.117 -0.342 0.000 1.097 160 I CA 1.590 62.525 61.300 -0.609 0.000 1.363 160 I CB -0.506 37.078 38.000 -0.693 0.000 1.051 160 I HN 0.297 nan 8.210 nan 0.000 0.413 161 N N 0.556 119.134 118.700 -0.202 0.000 2.244 161 N HA -0.172 4.544 4.740 -0.041 0.000 0.183 161 N C 1.465 176.947 175.510 -0.047 0.000 1.016 161 N CA 1.182 54.176 53.050 -0.092 0.000 0.866 161 N CB -0.389 38.057 38.487 -0.068 0.000 0.980 161 N HN 0.319 nan 8.380 nan 0.000 0.430 162 D N 0.665 121.026 120.400 -0.065 0.000 2.144 162 D HA -0.020 4.595 4.640 -0.041 0.000 0.200 162 D C 2.089 178.377 176.300 -0.020 0.000 0.978 162 D CA 0.406 54.389 54.000 -0.029 0.000 0.833 162 D CB -0.002 40.792 40.800 -0.010 0.000 0.961 162 D HN 0.228 nan 8.370 nan 0.000 0.470 163 L N 0.442 121.627 121.223 -0.064 0.000 2.093 163 L HA -0.139 4.176 4.340 -0.041 0.000 0.208 163 L C 2.523 179.466 176.870 0.122 0.000 1.085 163 L CA 0.859 55.718 54.840 0.032 0.000 0.755 163 L CB -0.292 41.789 42.059 0.037 0.000 0.904 163 L HN 0.005 nan 8.230 nan 0.000 0.435 164 Q N -0.177 119.715 119.800 0.153 0.000 2.079 164 Q HA -0.169 4.146 4.340 -0.041 0.000 0.200 164 Q C 2.462 178.499 176.000 0.060 0.000 0.974 164 Q CA 1.484 57.367 55.803 0.133 0.000 0.840 164 Q CB -0.209 28.609 28.738 0.134 0.000 0.898 164 Q HN 0.552 nan 8.270 nan 0.000 0.430 165 A N 0.931 123.776 122.820 0.041 0.000 1.978 165 A HA -0.166 4.130 4.320 -0.041 0.000 0.220 165 A C 1.956 179.556 177.584 0.028 0.000 1.170 165 A CA 1.081 53.134 52.037 0.027 0.000 0.636 165 A CB -0.544 18.469 19.000 0.020 0.000 0.810 165 A HN 0.312 nan 8.150 nan 0.000 0.448 166 I N -1.820 118.774 120.570 0.041 0.000 2.676 166 I HA -0.002 4.143 4.170 -0.041 0.000 0.259 166 I C 1.809 177.932 176.117 0.010 0.000 1.194 166 I CA 1.091 62.417 61.300 0.044 0.000 1.473 166 I CB 0.052 38.114 38.000 0.103 0.000 1.096 166 I HN 0.527 nan 8.210 nan 0.000 0.443 167 G N 0.050 108.855 108.800 0.008 0.000 2.318 167 G HA2 -0.174 3.761 3.960 -0.041 0.000 0.172 167 G HA3 -0.174 3.761 3.960 -0.041 0.000 0.172 167 G C 0.255 175.127 174.900 -0.048 0.000 1.002 167 G CA -0.337 44.748 45.100 -0.025 0.000 0.697 167 G HN 0.034 nan 8.290 nan 0.000 0.483 168 V N 1.138 121.029 119.914 -0.038 0.000 2.599 168 V HA 0.262 4.357 4.120 -0.041 0.000 0.300 168 V C 1.499 177.511 176.094 -0.137 0.000 1.034 168 V CA 1.199 63.428 62.300 -0.118 0.000 1.115 168 V CB 1.412 33.153 31.823 -0.137 0.000 0.934 168 V HN 0.299 nan 8.190 nan 0.000 0.485 169 K N 2.575 122.893 120.400 -0.137 0.000 2.354 169 K HA 0.350 4.645 4.320 -0.041 0.000 0.194 169 K C 0.564 177.088 176.600 -0.126 0.000 1.038 169 K CA 0.569 56.819 56.287 -0.061 0.000 1.052 169 K CB 0.811 33.328 32.500 0.028 0.000 0.861 169 K HN 0.896 nan 8.250 nan 0.000 0.535 170 G N -0.911 107.672 108.800 -0.362 0.000 2.684 170 G HA2 0.605 4.540 3.960 -0.041 0.000 0.290 170 G HA3 0.605 4.540 3.960 -0.041 0.000 0.290 170 G C -1.668 172.633 174.900 -0.999 0.000 1.425 170 G CA -0.714 44.033 45.100 -0.587 0.000 0.822 170 G HN -0.026 nan 8.290 nan 0.000 0.482 171 F N -0.562 119.240 119.950 -0.247 0.000 2.608 171 F HA 0.613 5.115 4.527 -0.042 0.000 0.309 171 F C 0.132 175.700 175.800 -0.388 0.000 1.103 171 F CA -0.878 57.016 58.000 -0.177 0.000 0.954 171 F CB 2.721 41.669 39.000 -0.087 0.000 1.267 171 F HN 0.451 nan 8.300 nan 0.000 0.444 172 R N 2.696 123.084 120.500 -0.187 0.000 2.255 172 R HA 0.486 4.802 4.340 -0.041 0.000 0.326 172 R C -1.713 174.559 176.300 -0.047 0.000 0.986 172 R CA -0.458 55.240 56.100 -0.669 0.000 0.847 172 R CB 0.519 30.432 30.300 -0.646 0.000 1.111 172 R HN 0.445 nan 8.270 nan 0.000 0.452 173 F N 3.447 123.236 119.950 -0.269 0.000 2.368 173 F HA 0.153 4.656 4.527 -0.041 0.000 0.362 173 F C 0.482 176.241 175.800 -0.068 0.000 1.137 173 F CA -1.362 56.573 58.000 -0.108 0.000 1.161 173 F CB 0.483 39.440 39.000 -0.072 0.000 1.265 173 F HN 0.591 nan 8.300 nan 0.000 0.530 174 D N 2.484 122.991 120.400 0.177 0.000 2.414 174 D HA 0.382 4.997 4.640 -0.041 0.000 0.242 174 D C 0.596 176.991 176.300 0.158 0.000 1.129 174 D CA 0.433 54.544 54.000 0.186 0.000 0.885 174 D CB 0.843 41.812 40.800 0.282 0.000 1.198 174 D HN 0.797 nan 8.370 nan 0.000 0.437 175 A N 2.770 125.698 122.820 0.180 0.000 2.687 175 A HA -0.236 4.059 4.320 -0.041 0.000 0.299 175 A C 1.776 179.472 177.584 0.186 0.000 1.497 175 A CA 1.130 53.303 52.037 0.226 0.000 0.751 175 A CB -2.096 17.061 19.000 0.262 0.000 1.048 175 A HN 0.454 nan 8.150 nan 0.000 0.464 176 S N -0.709 115.029 115.700 0.064 0.000 2.399 176 S HA -0.160 4.285 4.470 -0.041 0.000 0.231 176 S C 1.808 176.318 174.600 -0.151 0.000 1.022 176 S CA 1.602 59.773 58.200 -0.049 0.000 0.983 176 S CB -0.131 62.961 63.200 -0.180 0.000 0.803 176 S HN 0.869 nan 8.310 nan 0.000 0.480 177 K N 0.848 121.143 120.400 -0.175 0.000 2.147 177 K HA -0.123 4.172 4.320 -0.041 0.000 0.205 177 K C 1.273 177.819 176.600 -0.090 0.000 1.049 177 K CA 1.194 57.388 56.287 -0.156 0.000 0.936 177 K CB -0.124 32.262 32.500 -0.190 0.000 0.722 177 K HN 0.491 nan 8.250 nan 0.000 0.446 178 H N -0.566 118.558 119.070 0.089 0.000 2.543 178 H HA 0.096 4.627 4.556 -0.041 0.000 0.269 178 H C -0.492 174.892 175.328 0.093 0.000 1.005 178 H CA 0.200 56.302 56.048 0.090 0.000 1.146 178 H CB 0.311 30.130 29.762 0.094 0.000 1.353 178 H HN -0.069 nan 8.280 nan 0.000 0.595 179 V N 1.023 121.051 119.914 0.190 0.000 2.638 179 V HA 0.397 4.492 4.120 -0.041 0.000 0.306 179 V C 0.179 176.397 176.094 0.207 0.000 1.052 179 V CA -1.225 61.174 62.300 0.165 0.000 0.885 179 V CB 1.734 33.629 31.823 0.120 0.000 0.999 179 V HN 0.317 nan 8.190 nan 0.000 0.424 180 A N 3.420 126.313 122.820 0.121 0.000 2.546 180 A HA 0.495 4.790 4.320 -0.041 0.000 0.243 180 A C 1.632 179.245 177.584 0.049 0.000 1.063 180 A CA 0.594 52.673 52.037 0.070 0.000 0.757 180 A CB 0.288 19.306 19.000 0.030 0.000 0.991 180 A HN 1.560 nan 8.150 nan 0.000 0.503 181 A N 2.550 125.306 122.820 -0.108 0.000 1.948 181 A HA -0.148 4.147 4.320 -0.041 0.000 0.220 181 A C 2.444 179.985 177.584 -0.071 0.000 1.177 181 A CA 2.526 54.425 52.037 -0.231 0.000 0.636 181 A CB -1.064 17.616 19.000 -0.533 0.000 0.815 181 A HN 1.743 nan 8.150 nan 0.000 0.449 182 S N -0.078 115.590 115.700 -0.053 0.000 2.402 182 S HA -0.165 4.280 4.470 -0.041 0.000 0.229 182 S C 1.347 175.948 174.600 0.002 0.000 1.021 182 S CA 1.370 59.558 58.200 -0.021 0.000 0.974 182 S CB -0.444 62.746 63.200 -0.017 0.000 0.800 182 S HN 0.515 nan 8.310 nan 0.000 0.484 183 D N 1.871 122.279 120.400 0.014 0.000 2.144 183 D HA 0.091 4.706 4.640 -0.041 0.000 0.200 183 D C 1.879 178.185 176.300 0.011 0.000 0.978 183 D CA 0.897 54.905 54.000 0.013 0.000 0.833 183 D CB -0.332 40.479 40.800 0.019 0.000 0.961 183 D HN 0.458 nan 8.370 nan 0.000 0.470 184 I N 0.558 121.156 120.570 0.047 0.000 2.315 184 I HA -0.243 3.903 4.170 -0.041 0.000 0.248 184 I C 2.301 178.465 176.117 0.078 0.000 1.117 184 I CA 0.897 62.246 61.300 0.082 0.000 1.404 184 I CB -0.224 37.901 38.000 0.209 0.000 1.071 184 I HN -0.022 nan 8.210 nan 0.000 0.419 185 Q N 0.406 120.237 119.800 0.050 0.000 2.084 185 Q HA -0.165 4.151 4.340 -0.041 0.000 0.202 185 Q C 2.435 178.447 176.000 0.020 0.000 0.978 185 Q CA 1.941 57.764 55.803 0.034 0.000 0.844 185 Q CB -0.053 28.691 28.738 0.011 0.000 0.898 185 Q HN 0.412 nan 8.270 nan 0.000 0.426 186 S N 0.762 116.467 115.700 0.009 0.000 2.383 186 S HA -0.120 4.326 4.470 -0.041 0.000 0.227 186 S C 1.777 176.370 174.600 -0.012 0.000 1.026 186 S CA 0.752 58.951 58.200 -0.002 0.000 0.981 186 S CB -0.207 62.989 63.200 -0.006 0.000 0.818 186 S HN 0.247 nan 8.310 nan 0.000 0.472 187 L N 1.730 122.943 121.223 -0.017 0.000 2.017 187 L HA 0.002 4.317 4.340 -0.041 0.000 0.208 187 L C 2.055 178.914 176.870 -0.019 0.000 1.073 187 L CA 1.787 56.601 54.840 -0.043 0.000 0.745 187 L CB -0.617 41.391 42.059 -0.085 0.000 0.894 187 L HN 0.190 nan 8.230 nan 0.000 0.432 188 M N -0.519 119.098 119.600 0.028 0.000 2.279 188 M HA -0.094 4.361 4.480 -0.041 0.000 0.264 188 M C 2.298 178.603 176.300 0.008 0.000 1.062 188 M CA 1.461 56.785 55.300 0.040 0.000 1.099 188 M CB -1.689 30.955 32.600 0.072 0.000 1.394 188 M HN 0.473 nan 8.290 nan 0.000 0.426 189 A N 0.113 122.934 122.820 0.001 0.000 2.067 189 A HA -0.130 4.165 4.320 -0.041 0.000 0.219 189 A C 2.168 179.744 177.584 -0.014 0.000 1.158 189 A CA 1.269 53.303 52.037 -0.005 0.000 0.661 189 A CB -0.387 18.610 19.000 -0.005 0.000 0.801 189 A HN 0.501 nan 8.150 nan 0.000 0.452 190 K N -0.707 119.679 120.400 -0.024 0.000 2.379 190 K HA 0.207 4.502 4.320 -0.041 0.000 0.194 190 K C -0.322 176.251 176.600 -0.044 0.000 1.031 190 K CA -0.082 56.184 56.287 -0.035 0.000 1.037 190 K CB 0.500 32.972 32.500 -0.047 0.000 0.824 190 K HN 0.236 nan 8.250 nan 0.000 0.516 191 V N 3.265 123.154 119.914 -0.043 0.000 2.461 191 V HA 0.043 4.138 4.120 -0.041 0.000 0.275 191 V C 0.043 176.117 176.094 -0.034 0.000 1.047 191 V CA -0.850 61.416 62.300 -0.057 0.000 0.955 191 V CB 0.840 32.626 31.823 -0.062 0.000 0.988 191 V HN 0.255 nan 8.190 nan 0.000 0.471 192 N N 3.960 122.640 118.700 -0.033 0.000 2.492 192 N HA 0.328 5.043 4.740 -0.041 0.000 0.262 192 N C 0.780 176.289 175.510 -0.002 0.000 1.202 192 N CA 1.163 54.205 53.050 -0.014 0.000 0.926 192 N CB 1.079 39.560 38.487 -0.010 0.000 1.078 192 N HN 1.057 nan 8.380 nan 0.000 0.454 193 G N 1.662 110.461 108.800 -0.001 0.000 2.564 193 G HA2 -0.263 3.672 3.960 -0.041 0.000 0.273 193 G HA3 -0.263 3.672 3.960 -0.041 0.000 0.273 193 G C -0.573 174.328 174.900 0.003 0.000 1.242 193 G CA 0.342 45.444 45.100 0.003 0.000 0.951 193 G HN 1.139 nan 8.290 nan 0.000 0.564 194 S N 0.867 116.570 115.700 0.005 0.000 2.293 194 S HA 0.630 5.076 4.470 -0.041 0.000 0.154 194 S C -1.752 172.851 174.600 0.005 0.000 1.602 194 S CA 0.084 58.284 58.200 -0.001 0.000 1.260 194 S CB 1.916 65.108 63.200 -0.014 0.000 1.270 194 S HN 0.930 nan 8.310 nan 0.000 0.416 195 P HA 0.345 nan 4.420 nan 0.000 0.274 195 P C -0.341 176.949 177.300 -0.016 0.000 1.256 195 P CA -0.480 62.657 63.100 0.061 0.000 0.795 195 P CB 0.705 32.555 31.700 0.249 0.000 1.038 196 V N 1.094 120.949 119.914 -0.097 0.000 2.508 196 V HA 0.109 4.204 4.120 -0.041 0.000 0.281 196 V C 0.465 176.423 176.094 -0.226 0.000 1.041 196 V CA -0.004 62.172 62.300 -0.206 0.000 1.016 196 V CB 1.047 32.647 31.823 -0.370 0.000 0.984 196 V HN 0.253 nan 8.190 nan 0.000 0.478 197 V N 6.722 126.519 119.914 -0.196 0.000 2.531 197 V HA 0.571 4.666 4.120 -0.041 0.000 0.301 197 V C -0.598 175.401 176.094 -0.158 0.000 1.034 197 V CA -0.615 61.501 62.300 -0.306 0.000 0.865 197 V CB 1.560 33.091 31.823 -0.488 0.000 0.995 197 V HN 0.760 nan 8.190 nan 0.000 0.424 198 F N 2.454 122.200 119.950 -0.339 0.000 2.540 198 F HA 0.842 5.344 4.527 -0.041 0.000 0.317 198 F C -0.475 175.269 175.800 -0.093 0.000 1.104 198 F CA -1.056 56.847 58.000 -0.162 0.000 0.913 198 F CB 1.627 40.578 39.000 -0.081 0.000 1.170 198 F HN 0.425 nan 8.300 nan 0.000 0.450 199 Q N 2.311 122.133 119.800 0.037 0.000 2.293 199 Q HA 0.243 4.559 4.340 -0.041 0.000 0.261 199 Q C -0.846 175.208 176.000 0.090 0.000 0.960 199 Q CA -0.780 55.031 55.803 0.013 0.000 0.882 199 Q CB 2.350 31.115 28.738 0.044 0.000 1.275 199 Q HN 0.764 nan 8.270 nan 0.000 0.445 200 E N 2.922 123.170 120.200 0.080 0.000 2.070 200 E HA 0.219 4.544 4.350 -0.041 0.000 0.282 200 E C -1.316 175.331 176.600 0.078 0.000 1.104 200 E CA -0.219 56.296 56.400 0.192 0.000 0.876 200 E CB 0.528 30.348 29.700 0.201 0.000 1.055 200 E HN 0.321 nan 8.360 nan 0.000 0.401 201 V N 7.327 127.309 119.914 0.112 0.000 2.488 201 V HA 0.268 4.363 4.120 -0.041 0.000 0.293 201 V C -0.023 176.067 176.094 -0.006 0.000 1.027 201 V CA -0.654 61.621 62.300 -0.041 0.000 0.862 201 V CB 1.493 33.238 31.823 -0.130 0.000 1.008 201 V HN 0.657 nan 8.190 nan 0.000 0.428 202 I N 4.264 124.691 120.570 -0.238 0.000 2.308 202 I HA 0.350 4.495 4.170 -0.041 0.000 0.293 202 I C -0.457 175.550 176.117 -0.184 0.000 1.078 202 I CA 0.315 61.328 61.300 -0.479 0.000 1.292 202 I CB 0.715 38.284 38.000 -0.719 0.000 1.423 202 I HN 0.565 nan 8.210 nan 0.000 0.493 203 D N 6.385 126.763 120.400 -0.037 0.000 2.402 203 D HA 0.168 4.784 4.640 -0.041 0.000 0.252 203 D C 0.274 176.604 176.300 0.050 0.000 1.294 203 D CA -0.352 53.658 54.000 0.017 0.000 0.948 203 D CB 1.209 42.049 40.800 0.067 0.000 1.202 203 D HN 0.364 nan 8.370 nan 0.000 0.561 204 Q N 1.839 121.656 119.800 0.028 0.000 2.319 204 Q HA 0.361 4.676 4.340 -0.041 0.000 0.202 204 Q C 0.702 176.737 176.000 0.060 0.000 0.896 204 Q CA 0.136 55.971 55.803 0.054 0.000 0.942 204 Q CB 1.221 29.984 28.738 0.042 0.000 1.083 204 Q HN 0.698 nan 8.270 nan 0.000 0.510 205 G N -0.785 108.047 108.800 0.053 0.000 2.576 205 G HA2 0.143 4.078 3.960 -0.041 0.000 0.686 205 G HA3 0.143 4.078 3.960 -0.041 0.000 0.686 205 G C 0.296 175.222 174.900 0.044 0.000 1.242 205 G CA -0.243 44.890 45.100 0.055 0.000 0.819 205 G HN 0.424 nan 8.290 nan 0.000 0.655 206 G N -0.395 108.432 108.800 0.045 0.000 2.160 206 G HA2 -0.110 3.825 3.960 -0.041 0.000 0.251 206 G HA3 -0.110 3.825 3.960 -0.041 0.000 0.251 206 G C 0.179 175.112 174.900 0.054 0.000 1.008 206 G CA 1.296 46.422 45.100 0.044 0.000 0.724 206 G HN 1.035 nan 8.290 nan 0.000 0.514 207 E N -0.781 119.455 120.200 0.060 0.000 2.248 207 E HA 0.630 4.956 4.350 -0.041 0.000 0.272 207 E C 1.278 177.923 176.600 0.075 0.000 1.008 207 E CA -0.075 56.372 56.400 0.079 0.000 0.856 207 E CB 1.473 31.218 29.700 0.076 0.000 1.120 207 E HN 0.360 nan 8.360 nan 0.000 0.397 208 A N 2.111 124.979 122.820 0.081 0.000 1.968 208 A HA 0.011 4.306 4.320 -0.041 0.000 0.217 208 A C 0.910 178.532 177.584 0.062 0.000 1.169 208 A CA 0.607 52.680 52.037 0.060 0.000 0.638 208 A CB 0.309 19.338 19.000 0.047 0.000 0.812 208 A HN 0.281 nan 8.150 nan 0.000 0.446 209 V N 0.383 120.345 119.914 0.079 0.000 2.370 209 V HA 0.581 4.677 4.120 -0.041 0.000 0.283 209 V C 0.598 176.770 176.094 0.130 0.000 1.023 209 V CA -0.252 62.109 62.300 0.102 0.000 0.857 209 V CB 0.922 32.810 31.823 0.108 0.000 0.985 209 V HN 0.388 nan 8.190 nan 0.000 0.443 210 G N 2.512 111.396 108.800 0.140 0.000 2.410 210 G HA2 0.550 4.485 3.960 -0.041 0.000 0.330 210 G HA3 0.550 4.485 3.960 -0.041 0.000 0.330 210 G C 0.854 175.899 174.900 0.241 0.000 1.142 210 G CA 0.059 45.249 45.100 0.150 0.000 0.902 210 G HN 0.902 nan 8.290 nan 0.000 0.491 211 A N 0.778 123.724 122.820 0.209 0.000 1.933 211 A HA -0.068 4.228 4.320 -0.041 0.000 0.218 211 A C 2.634 180.383 177.584 0.276 0.000 1.175 211 A CA 2.503 54.693 52.037 0.255 0.000 0.628 211 A CB -0.749 18.358 19.000 0.178 0.000 0.814 211 A HN 1.343 nan 8.150 nan 0.000 0.444 212 S N 0.101 115.907 115.700 0.178 0.000 2.465 212 S HA -0.199 4.247 4.470 -0.041 0.000 0.241 212 S C 1.406 176.057 174.600 0.085 0.000 1.000 212 S CA 1.409 59.684 58.200 0.126 0.000 0.964 212 S CB -0.518 62.735 63.200 0.089 0.000 0.763 212 S HN 0.703 nan 8.310 nan 0.000 0.512 213 E N -0.025 120.210 120.200 0.059 0.000 2.268 213 E HA -0.067 4.258 4.350 -0.041 0.000 0.195 213 E C 0.573 176.990 176.600 -0.306 0.000 0.995 213 E CA 0.943 57.249 56.400 -0.155 0.000 0.836 213 E CB -0.184 29.341 29.700 -0.293 0.000 0.763 213 E HN 0.803 nan 8.360 nan 0.000 0.491 214 Y N -0.222 120.115 120.300 0.061 0.000 2.485 214 Y HA 0.169 4.694 4.550 -0.042 0.000 0.260 214 Y C 1.549 177.484 175.900 0.058 0.000 1.173 214 Y CA -0.099 58.042 58.100 0.068 0.000 1.252 214 Y CB 0.155 38.669 38.460 0.089 0.000 1.123 214 Y HN -0.027 nan 8.280 nan 0.000 0.524 215 L N -0.355 120.952 121.223 0.140 0.000 2.275 215 L HA -0.180 4.136 4.340 -0.041 0.000 0.215 215 L C 2.270 179.174 176.870 0.058 0.000 1.119 215 L CA 1.651 56.549 54.840 0.096 0.000 0.790 215 L CB -0.396 41.707 42.059 0.073 0.000 0.919 215 L HN 0.308 nan 8.230 nan 0.000 0.443 216 S N -2.065 113.659 115.700 0.040 0.000 2.558 216 S HA -0.043 4.403 4.470 -0.041 0.000 0.217 216 S C 1.564 176.183 174.600 0.031 0.000 0.975 216 S CA 0.598 58.811 58.200 0.022 0.000 0.912 216 S CB -0.300 62.903 63.200 0.004 0.000 0.776 216 S HN 0.471 nan 8.310 nan 0.000 0.526 217 T N -1.990 112.601 114.554 0.062 0.000 3.069 217 T HA 0.623 4.948 4.350 -0.041 0.000 0.252 217 T C 0.912 175.636 174.700 0.040 0.000 1.053 217 T CA 0.114 62.258 62.100 0.072 0.000 0.964 217 T CB 0.448 69.398 68.868 0.137 0.000 1.005 217 T HN 0.878 nan 8.240 nan 0.000 0.532 218 G N 0.912 109.733 108.800 0.036 0.000 2.350 218 G HA2 0.304 4.239 3.960 -0.041 0.000 0.282 218 G HA3 0.304 4.239 3.960 -0.041 0.000 0.282 218 G C -1.587 173.337 174.900 0.040 0.000 1.314 218 G CA -1.158 43.942 45.100 0.001 0.000 0.915 218 G HN 0.321 nan 8.290 nan 0.000 0.499 219 L N -0.384 120.865 121.223 0.044 0.000 2.464 219 L HA 0.623 4.939 4.340 -0.041 0.000 0.264 219 L C 0.231 177.194 176.870 0.155 0.000 1.199 219 L CA -0.706 54.187 54.840 0.088 0.000 0.818 219 L CB 0.977 43.093 42.059 0.095 0.000 1.102 219 L HN 0.382 nan 8.230 nan 0.000 0.473 220 V N -0.807 119.204 119.914 0.162 0.000 2.709 220 V HA 0.250 4.345 4.120 -0.041 0.000 0.308 220 V C -0.043 176.181 176.094 0.216 0.000 1.062 220 V CA -0.911 61.506 62.300 0.196 0.000 0.901 220 V CB 2.068 33.998 31.823 0.177 0.000 1.003 220 V HN 0.874 nan 8.190 nan 0.000 0.425 221 T N 0.264 115.001 114.554 0.305 0.000 2.817 221 T HA 0.250 4.575 4.350 -0.041 0.000 0.295 221 T C -0.079 174.753 174.700 0.220 0.000 0.958 221 T CA -0.182 62.108 62.100 0.316 0.000 1.157 221 T CB 0.705 69.888 68.868 0.525 0.000 0.898 221 T HN 0.715 nan 8.240 nan 0.000 0.536 222 E N 2.850 123.044 120.200 -0.010 0.000 1.986 222 E HA 0.292 4.617 4.350 -0.041 0.000 0.264 222 E C -0.266 176.185 176.600 -0.249 0.000 1.023 222 E CA -1.014 55.346 56.400 -0.067 0.000 0.834 222 E CB -0.585 29.066 29.700 -0.083 0.000 1.111 222 E HN 0.659 nan 8.360 nan 0.000 0.417 223 F N 2.563 122.435 119.950 -0.131 0.000 2.451 223 F HA -0.022 4.480 4.527 -0.042 0.000 0.299 223 F C 1.694 177.388 175.800 -0.176 0.000 1.101 223 F CA 0.868 58.800 58.000 -0.114 0.000 1.436 223 F CB 0.097 39.124 39.000 0.046 0.000 1.074 223 F HN 0.408 nan 8.300 nan 0.000 0.553 224 K N -1.074 119.246 120.400 -0.135 0.000 2.148 224 K HA -0.224 4.071 4.320 -0.041 0.000 0.204 224 K C 1.840 178.156 176.600 -0.473 0.000 1.050 224 K CA 1.298 57.424 56.287 -0.268 0.000 0.942 224 K CB -0.437 31.821 32.500 -0.404 0.000 0.724 224 K HN 0.263 nan 8.250 nan 0.000 0.446 225 Y N 1.513 121.303 120.300 -0.851 0.000 2.114 225 Y HA -0.295 4.234 4.550 -0.035 0.000 0.284 225 Y C 2.793 178.589 175.900 -0.174 0.000 1.143 225 Y CA 1.841 59.577 58.100 -0.606 0.000 1.135 225 Y CB -0.570 37.579 38.460 -0.519 0.000 0.980 225 Y HN -0.006 nan 8.280 nan 0.000 0.499 226 S N -1.146 114.526 115.700 -0.047 0.000 2.359 226 S HA -0.229 4.216 4.470 -0.041 0.000 0.224 226 S C 2.013 176.663 174.600 0.084 0.000 1.035 226 S CA 2.254 60.464 58.200 0.017 0.000 1.018 226 S CB -0.782 62.385 63.200 -0.055 0.000 0.876 226 S HN 0.653 nan 8.310 nan 0.000 0.448 227 T N 1.947 116.553 114.554 0.086 0.000 2.737 227 T HA -0.004 4.321 4.350 -0.041 0.000 0.265 227 T C 1.810 176.607 174.700 0.162 0.000 1.038 227 T CA 1.264 63.442 62.100 0.131 0.000 1.144 227 T CB -0.331 68.621 68.868 0.139 0.000 0.866 227 T HN 0.394 nan 8.240 nan 0.000 0.434 228 E N 1.060 121.383 120.200 0.204 0.000 2.106 228 E HA 0.036 4.361 4.350 -0.041 0.000 0.192 228 E C 2.255 178.989 176.600 0.224 0.000 0.984 228 E CA 0.353 56.959 56.400 0.344 0.000 0.806 228 E CB -0.458 29.606 29.700 0.606 0.000 0.750 228 E HN 0.358 nan 8.360 nan 0.000 0.458 229 L N 0.431 121.723 121.223 0.114 0.000 2.027 229 L HA -0.100 4.215 4.340 -0.041 0.000 0.206 229 L C 2.243 179.149 176.870 0.059 0.000 1.074 229 L CA 1.864 56.656 54.840 -0.081 0.000 0.745 229 L CB -0.841 41.139 42.059 -0.132 0.000 0.898 229 L HN 0.170 nan 8.230 nan 0.000 0.433 230 G N -0.484 108.367 108.800 0.086 0.000 2.418 230 G HA2 -0.366 3.569 3.960 -0.041 0.000 0.217 230 G HA3 -0.366 3.569 3.960 -0.041 0.000 0.217 230 G C 1.327 176.307 174.900 0.132 0.000 1.158 230 G CA 1.027 46.192 45.100 0.108 0.000 0.771 230 G HN 0.409 nan 8.290 nan 0.000 0.545 231 N N -0.037 118.750 118.700 0.144 0.000 2.188 231 N HA -0.070 4.645 4.740 -0.041 0.000 0.184 231 N C 2.276 177.869 175.510 0.139 0.000 1.018 231 N CA 1.816 54.958 53.050 0.154 0.000 0.858 231 N CB -0.233 38.370 38.487 0.193 0.000 0.989 231 N HN 0.218 nan 8.380 nan 0.000 0.426 232 T N -0.615 114.017 114.554 0.131 0.000 2.737 232 T HA -0.043 4.282 4.350 -0.041 0.000 0.265 232 T C 1.489 176.080 174.700 -0.182 0.000 1.038 232 T CA 0.915 63.021 62.100 0.010 0.000 1.144 232 T CB -0.486 68.357 68.868 -0.042 0.000 0.866 232 T HN 0.158 nan 8.240 nan 0.000 0.434 233 F N 1.524 121.351 119.950 -0.206 0.000 2.216 233 F HA -0.015 4.493 4.527 -0.031 0.000 0.300 233 F C 2.583 178.286 175.800 -0.161 0.000 1.085 233 F CA 1.130 58.992 58.000 -0.230 0.000 1.326 233 F CB -0.081 38.795 39.000 -0.206 0.000 1.027 233 F HN -0.001 nan 8.300 nan 0.000 0.497 234 R N -0.639 119.911 120.500 0.084 0.000 2.075 234 R HA 0.057 4.373 4.340 -0.041 0.000 0.220 234 R C 1.179 177.490 176.300 0.019 0.000 1.118 234 R CA 1.229 57.371 56.100 0.071 0.000 0.986 234 R CB -0.179 30.178 30.300 0.096 0.000 0.884 234 R HN 0.226 nan 8.270 nan 0.000 0.439 235 N N -0.343 118.362 118.700 0.009 0.000 2.184 235 N HA 0.104 4.819 4.740 -0.041 0.000 0.206 235 N C 0.458 175.933 175.510 -0.059 0.000 1.151 235 N CA 0.281 53.334 53.050 0.005 0.000 0.878 235 N CB 1.610 40.136 38.487 0.066 0.000 1.014 235 N HN 0.115 nan 8.380 nan 0.000 0.512 236 G N -0.074 108.605 108.800 -0.202 0.000 3.122 236 G HA2 0.536 4.471 3.960 -0.041 0.000 0.180 236 G HA3 0.536 4.471 3.960 -0.041 0.000 0.180 236 G C -0.910 173.428 174.900 -0.937 0.000 1.279 236 G CA -0.182 44.546 45.100 -0.619 0.000 0.987 236 G HN 0.012 nan 8.290 nan 0.000 0.589 237 S N -0.278 114.410 115.700 -1.685 0.000 2.482 237 S HA 0.337 4.782 4.470 -0.041 0.000 0.303 237 S C 1.341 175.365 174.600 -0.960 0.000 1.091 237 S CA -0.587 56.891 58.200 -1.204 0.000 1.057 237 S CB 1.717 64.182 63.200 -1.225 0.000 1.031 237 S HN 0.419 nan 8.310 nan 0.000 0.485 238 L N 1.859 122.670 121.223 -0.686 0.000 2.191 238 L HA -0.129 4.187 4.340 -0.041 0.000 0.212 238 L C 2.626 179.356 176.870 -0.234 0.000 1.103 238 L CA 1.163 55.654 54.840 -0.581 0.000 0.769 238 L CB -0.702 40.996 42.059 -0.601 0.000 0.908 238 L HN 0.857 nan 8.230 nan 0.000 0.438 239 A N -0.183 122.528 122.820 -0.182 0.000 1.986 239 A HA -0.222 4.073 4.320 -0.041 0.000 0.220 239 A C 1.814 179.536 177.584 0.230 0.000 1.171 239 A CA 1.393 53.492 52.037 0.104 0.000 0.640 239 A CB -0.727 18.270 19.000 -0.005 0.000 0.811 239 A HN 0.542 nan 8.150 nan 0.000 0.451 240 W N -0.127 121.169 121.300 -0.006 0.000 2.465 240 W HA 0.040 4.629 4.660 -0.119 0.000 0.268 240 W C 1.448 178.034 176.519 0.111 0.000 1.242 240 W CA 0.298 57.673 57.345 0.049 0.000 1.248 240 W CB -1.076 28.452 29.460 0.113 0.000 1.118 240 W HN 0.279 nan 8.180 nan 0.000 0.587 241 L N 1.233 122.509 121.223 0.088 0.000 2.610 241 L HA -0.077 4.239 4.340 -0.041 0.000 0.232 241 L C 2.413 179.058 176.870 -0.376 0.000 1.149 241 L CA 0.883 55.564 54.840 -0.264 0.000 0.872 241 L CB -0.945 40.669 42.059 -0.742 0.000 0.992 241 L HN -0.057 nan 8.230 nan 0.000 0.447 242 S N 0.734 116.038 115.700 -0.661 0.000 2.440 242 S HA -0.163 4.283 4.470 -0.041 0.000 0.238 242 S C 1.350 175.616 174.600 -0.557 0.000 1.010 242 S CA 1.374 58.722 58.200 -1.420 0.000 0.972 242 S CB -0.370 61.922 63.200 -1.513 0.000 0.774 242 S HN 0.717 nan 8.310 nan 0.000 0.501 243 N N -0.339 118.266 118.700 -0.159 0.000 2.365 243 N HA 0.182 4.898 4.740 -0.041 0.000 0.257 243 N C -0.533 175.037 175.510 0.100 0.000 1.287 243 N CA -0.768 52.298 53.050 0.028 0.000 0.882 243 N CB -0.874 37.635 38.487 0.036 0.000 1.250 243 N HN 0.279 nan 8.380 nan 0.000 0.507 244 F N 2.057 121.810 119.950 -0.329 0.000 2.629 244 F HA 0.391 4.884 4.527 -0.057 0.000 0.369 244 F C 1.440 176.931 175.800 -0.516 0.000 1.125 244 F CA 1.792 59.267 58.000 -0.874 0.000 1.330 244 F CB 0.103 38.508 39.000 -0.991 0.000 1.071 244 F HN 0.528 nan 8.300 nan 0.000 0.595 245 G N 4.568 112.601 108.800 -1.278 0.000 2.395 245 G HA2 -0.193 3.743 3.960 -0.041 0.000 0.201 245 G HA3 -0.193 3.743 3.960 -0.041 0.000 0.201 245 G C 0.519 174.982 174.900 -0.727 0.000 1.206 245 G CA -0.078 44.381 45.100 -1.068 0.000 1.210 245 G HN 0.490 nan 8.290 nan 0.000 0.557 246 E N 0.740 120.823 120.200 -0.194 0.000 2.209 246 E HA 0.037 4.362 4.350 -0.041 0.000 0.196 246 E C 2.499 179.052 176.600 -0.078 0.000 0.993 246 E CA 1.841 58.224 56.400 -0.028 0.000 0.819 246 E CB -0.519 29.230 29.700 0.083 0.000 0.745 246 E HN 0.800 nan 8.360 nan 0.000 0.477 247 G N -0.242 108.507 108.800 -0.084 0.000 2.448 247 G HA2 -0.222 3.713 3.960 -0.041 0.000 0.219 247 G HA3 -0.222 3.713 3.960 -0.041 0.000 0.219 247 G C 0.535 175.431 174.900 -0.008 0.000 1.127 247 G CA 0.454 45.546 45.100 -0.013 0.000 0.766 247 G HN 0.255 nan 8.290 nan 0.000 0.552 248 W N -0.015 120.964 121.300 -0.536 0.000 3.353 248 W HA 0.448 5.050 4.660 -0.095 0.000 0.304 248 W C 1.677 177.968 176.519 -0.379 0.000 1.273 248 W CA -0.289 56.718 57.345 -0.563 0.000 1.773 248 W CB 0.001 28.878 29.460 -0.972 0.000 1.095 248 W HN 0.342 nan 8.180 nan 0.000 0.676 249 G N -1.088 107.676 108.800 -0.061 0.000 2.159 249 G HA2 -0.261 3.675 3.960 -0.041 0.000 0.227 249 G HA3 -0.261 3.675 3.960 -0.041 0.000 0.227 249 G C 0.119 175.180 174.900 0.268 0.000 0.986 249 G CA -0.663 44.491 45.100 0.091 0.000 0.651 249 G HN -0.043 nan 8.290 nan 0.000 0.523 250 F N 1.602 121.552 119.950 0.001 0.000 2.440 250 F HA 0.634 5.147 4.527 -0.022 0.000 0.323 250 F C 1.632 177.494 175.800 0.103 0.000 1.192 250 F CA -1.235 56.770 58.000 0.009 0.000 1.252 250 F CB 0.192 39.092 39.000 -0.166 0.000 1.214 250 F HN 0.328 nan 8.300 nan 0.000 0.578 251 M N 1.045 120.864 119.600 0.365 0.000 2.157 251 M HA 0.398 4.853 4.480 -0.041 0.000 0.304 251 M C -2.556 173.923 176.300 0.298 0.000 1.171 251 M CA -1.493 53.963 55.300 0.261 0.000 1.157 251 M CB -0.445 32.272 32.600 0.194 0.000 1.403 251 M HN 0.148 nan 8.290 nan 0.000 0.473 252 P HA -0.026 nan 4.420 nan 0.000 0.264 252 P C 0.300 177.629 177.300 0.048 0.000 1.183 252 P CA 0.270 63.447 63.100 0.128 0.000 0.763 252 P CB 0.718 32.452 31.700 0.055 0.000 0.807 253 S N 2.943 118.646 115.700 0.004 0.000 2.374 253 S HA -0.182 4.263 4.470 -0.041 0.000 0.227 253 S C 1.792 176.162 174.600 -0.383 0.000 1.037 253 S CA 2.122 60.069 58.200 -0.422 0.000 1.024 253 S CB -0.854 62.221 63.200 -0.209 0.000 0.861 253 S HN 0.587 nan 8.310 nan 0.000 0.456 254 S N -0.384 115.178 115.700 -0.229 0.000 2.555 254 S HA 0.142 4.587 4.470 -0.041 0.000 0.230 254 S C 1.526 176.033 174.600 -0.156 0.000 0.978 254 S CA 0.872 58.940 58.200 -0.221 0.000 0.934 254 S CB -0.160 62.930 63.200 -0.184 0.000 0.766 254 S HN 0.412 nan 8.310 nan 0.000 0.533 255 S N 0.648 116.280 115.700 -0.113 0.000 2.523 255 S HA 0.589 5.034 4.470 -0.041 0.000 0.217 255 S C 0.609 175.193 174.600 -0.027 0.000 0.996 255 S CA 0.018 58.192 58.200 -0.044 0.000 0.921 255 S CB 0.460 63.664 63.200 0.008 0.000 0.829 255 S HN 0.731 nan 8.310 nan 0.000 0.495 256 A N 1.422 124.179 122.820 -0.106 0.000 2.312 256 A HA 0.712 5.007 4.320 -0.041 0.000 0.326 256 A C -0.457 177.074 177.584 -0.089 0.000 1.172 256 A CA -0.366 51.616 52.037 -0.091 0.000 0.821 256 A CB 0.824 19.741 19.000 -0.138 0.000 1.166 256 A HN 0.145 nan 8.150 nan 0.000 0.493 257 V N 3.587 123.486 119.914 -0.024 0.000 2.370 257 V HA 0.488 4.583 4.120 -0.041 0.000 0.283 257 V C 0.172 176.181 176.094 -0.141 0.000 1.023 257 V CA -0.243 62.042 62.300 -0.025 0.000 0.857 257 V CB 1.114 32.955 31.823 0.030 0.000 0.985 257 V HN 0.938 nan 8.190 nan 0.000 0.443 258 V N 3.540 123.286 119.914 -0.281 0.000 3.019 258 V HA 0.962 5.057 4.120 -0.041 0.000 0.317 258 V C -0.807 175.054 176.094 -0.389 0.000 1.094 258 V CA -0.865 61.057 62.300 -0.630 0.000 1.000 258 V CB 1.933 33.097 31.823 -1.099 0.000 1.060 258 V HN 0.830 nan 8.190 nan 0.000 0.443 259 F N -1.452 118.344 119.950 -0.258 0.000 2.744 259 F HA 0.739 5.244 4.527 -0.036 0.000 0.311 259 F C 0.046 175.877 175.800 0.053 0.000 1.144 259 F CA -0.868 57.054 58.000 -0.130 0.000 0.938 259 F CB 0.727 39.615 39.000 -0.188 0.000 1.292 259 F HN 0.238 nan 8.300 nan 0.000 0.444 260 V N 0.058 120.131 119.914 0.266 0.000 2.407 260 V HA 0.050 4.145 4.120 -0.041 0.000 0.245 260 V C 0.068 176.354 176.094 0.320 0.000 1.041 260 V CA 2.026 64.456 62.300 0.216 0.000 1.040 260 V CB -0.634 31.217 31.823 0.046 0.000 0.671 260 V HN 0.927 nan 8.190 nan 0.000 0.455 261 D N -0.815 119.815 120.400 0.384 0.000 2.599 261 D HA 0.288 4.904 4.640 -0.041 0.000 0.252 261 D C -1.152 175.187 176.300 0.065 0.000 1.232 261 D CA -0.629 53.547 54.000 0.294 0.000 0.819 261 D CB 1.621 42.547 40.800 0.210 0.000 1.401 261 D HN 0.269 nan 8.370 nan 0.000 0.429 262 N N -1.901 116.713 118.700 -0.142 0.000 2.831 262 N HA 0.144 4.859 4.740 -0.041 0.000 0.276 262 N C 1.138 176.467 175.510 -0.301 0.000 1.416 262 N CA -0.493 52.346 53.050 -0.352 0.000 0.799 262 N CB 0.262 38.273 38.487 -0.794 0.000 1.554 262 N HN 0.580 nan 8.380 nan 0.000 0.541 263 H N -1.157 117.641 119.070 -0.453 0.000 2.421 263 H HA -0.025 4.506 4.556 -0.041 0.000 0.298 263 H C -0.196 174.740 175.328 -0.653 0.000 1.087 263 H CA 1.434 56.982 56.048 -0.834 0.000 1.330 263 H CB -0.100 28.783 29.762 -1.466 0.000 1.388 263 H HN 0.515 nan 8.280 nan 0.000 0.526 264 D N 1.453 121.296 120.400 -0.928 0.000 2.106 264 D HA -0.136 4.480 4.640 -0.041 0.000 0.203 264 D C 2.089 178.303 176.300 -0.143 0.000 0.977 264 D CA 1.412 55.130 54.000 -0.470 0.000 0.844 264 D CB -0.323 40.271 40.800 -0.343 0.000 1.002 264 D HN 0.536 nan 8.370 nan 0.000 0.461 265 N N 1.455 120.116 118.700 -0.065 0.000 2.453 265 N HA -0.191 4.524 4.740 -0.041 0.000 0.183 265 N C 1.421 176.930 175.510 -0.003 0.000 1.041 265 N CA 0.882 53.956 53.050 0.041 0.000 0.900 265 N CB -0.703 37.901 38.487 0.194 0.000 0.961 265 N HN 0.394 nan 8.380 nan 0.000 0.443 266 Q N -0.699 119.058 119.800 -0.070 0.000 2.444 266 Q HA 0.131 4.447 4.340 -0.041 0.000 0.206 266 Q C 0.965 176.949 176.000 -0.027 0.000 0.948 266 Q CA 0.362 56.145 55.803 -0.032 0.000 0.946 266 Q CB 0.028 28.756 28.738 -0.018 0.000 1.027 266 Q HN 0.271 nan 8.270 nan 0.000 0.513 267 R N -0.356 120.073 120.500 -0.118 0.000 2.543 267 R HA 0.231 4.546 4.340 -0.041 0.000 0.323 267 R C 0.343 176.532 176.300 -0.184 0.000 1.002 267 R CA 0.350 56.362 56.100 -0.147 0.000 1.106 267 R CB 1.162 31.354 30.300 -0.180 0.000 1.280 267 R HN 0.437 nan 8.270 nan 0.000 0.549 268 G N 1.099 109.817 108.800 -0.137 0.000 2.143 268 G HA2 -0.240 3.696 3.960 -0.041 0.000 0.249 268 G HA3 -0.240 3.696 3.960 -0.041 0.000 0.249 268 G C -0.311 174.439 174.900 -0.250 0.000 0.981 268 G CA -0.232 44.761 45.100 -0.177 0.000 0.665 268 G HN 0.402 nan 8.290 nan 0.000 0.528 269 H N -0.135 118.931 119.070 -0.007 0.000 2.661 269 H HA 0.471 5.002 4.556 -0.041 0.000 0.290 269 H C 1.215 176.521 175.328 -0.036 0.000 1.082 269 H CA 0.356 56.391 56.048 -0.021 0.000 1.234 269 H CB 0.803 30.559 29.762 -0.011 0.000 1.387 269 H HN 1.181 nan 8.280 nan 0.000 0.476 270 G N 2.594 111.419 108.800 0.042 0.000 2.141 270 G HA2 -0.160 3.776 3.960 -0.041 0.000 0.231 270 G HA3 -0.160 3.776 3.960 -0.041 0.000 0.231 270 G C 0.362 175.318 174.900 0.094 0.000 0.984 270 G CA -0.207 44.890 45.100 -0.006 0.000 0.660 270 G HN 1.049 nan 8.290 nan 0.000 0.525 271 G N -1.209 107.638 108.800 0.079 0.000 2.716 271 G HA2 0.821 4.756 3.960 -0.041 0.000 0.299 271 G HA3 0.821 4.756 3.960 -0.041 0.000 0.299 271 G C -0.080 174.853 174.900 0.056 0.000 1.450 271 G CA 0.893 46.055 45.100 0.103 0.000 0.968 271 G HN 1.506 nan 8.290 nan 0.000 0.566 272 A N 0.756 123.610 122.820 0.058 0.000 2.336 272 A HA 0.768 5.063 4.320 -0.041 0.000 0.278 272 A C 1.965 179.574 177.584 0.043 0.000 1.371 272 A CA 0.596 52.657 52.037 0.041 0.000 0.842 272 A CB -0.149 18.878 19.000 0.045 0.000 1.363 272 A HN 1.820 nan 8.150 nan 0.000 0.517 273 G N -0.288 108.535 108.800 0.038 0.000 2.509 273 G HA2 -0.167 3.768 3.960 -0.041 0.000 0.218 273 G HA3 -0.167 3.768 3.960 -0.041 0.000 0.218 273 G C 0.863 175.792 174.900 0.049 0.000 1.124 273 G CA 1.060 46.181 45.100 0.035 0.000 0.776 273 G HN 0.818 nan 8.290 nan 0.000 0.547 274 N N 0.529 119.268 118.700 0.064 0.000 2.512 274 N HA -0.046 4.670 4.740 -0.041 0.000 0.183 274 N C 0.657 176.221 175.510 0.089 0.000 1.073 274 N CA 0.077 53.175 53.050 0.079 0.000 0.911 274 N CB -0.546 37.995 38.487 0.091 0.000 0.964 274 N HN 0.109 nan 8.380 nan 0.000 0.447 275 V N 2.022 121.988 119.914 0.087 0.000 2.599 275 V HA 0.020 4.116 4.120 -0.041 0.000 0.300 275 V C 0.776 176.924 176.094 0.091 0.000 1.034 275 V CA -0.222 62.140 62.300 0.103 0.000 1.115 275 V CB 0.177 32.066 31.823 0.110 0.000 0.934 275 V HN 0.172 nan 8.190 nan 0.000 0.485 276 I N 5.608 126.250 120.570 0.121 0.000 2.395 276 I HA 0.422 4.567 4.170 -0.041 0.000 0.289 276 I C 0.683 176.919 176.117 0.199 0.000 1.023 276 I CA 0.149 61.536 61.300 0.146 0.000 1.350 276 I CB 1.372 39.462 38.000 0.150 0.000 1.409 276 I HN 0.832 nan 8.210 nan 0.000 0.507 277 T N 1.821 116.367 114.554 -0.013 0.000 2.773 277 T HA 0.379 4.704 4.350 -0.041 0.000 0.278 277 T C 0.927 175.150 174.700 -0.794 0.000 1.011 277 T CA -0.685 61.188 62.100 -0.379 0.000 1.014 277 T CB 0.970 69.603 68.868 -0.392 0.000 1.293 277 T HN 0.470 nan 8.240 nan 0.000 0.554 278 F N 0.315 119.716 119.950 -0.916 0.000 2.202 278 F HA 0.092 4.594 4.527 -0.041 0.000 0.301 278 F C 1.960 177.717 175.800 -0.071 0.000 1.082 278 F CA 1.240 58.904 58.000 -0.559 0.000 1.313 278 F CB -1.195 37.594 39.000 -0.352 0.000 1.024 278 F HN 0.635 nan 8.300 nan 0.000 0.495 279 E N 0.413 120.134 120.200 -0.797 0.000 2.267 279 E HA -0.176 4.149 4.350 -0.041 0.000 0.197 279 E C 1.062 177.586 176.600 -0.126 0.000 0.998 279 E CA 1.153 57.293 56.400 -0.433 0.000 0.830 279 E CB -0.367 28.983 29.700 -0.584 0.000 0.751 279 E HN 0.597 nan 8.360 nan 0.000 0.491 280 D N -0.120 120.240 120.400 -0.066 0.000 2.328 280 D HA 0.036 4.652 4.640 -0.041 0.000 0.226 280 D C 1.271 177.672 176.300 0.169 0.000 1.066 280 D CA 0.631 54.672 54.000 0.068 0.000 0.861 280 D CB 0.413 41.276 40.800 0.105 0.000 0.912 280 D HN 0.198 nan 8.370 nan 0.000 0.521 281 G N 2.531 111.460 108.800 0.214 0.000 2.690 281 G HA2 -0.472 3.463 3.960 -0.041 0.000 0.334 281 G HA3 -0.472 3.463 3.960 -0.041 0.000 0.334 281 G C 1.244 176.299 174.900 0.258 0.000 1.250 281 G CA 0.932 46.162 45.100 0.217 0.000 0.994 281 G HN 0.346 nan 8.290 nan 0.000 0.549 282 R N 0.697 121.284 120.500 0.146 0.000 2.159 282 R HA 0.164 4.480 4.340 -0.041 0.000 0.237 282 R C 2.658 179.085 176.300 0.211 0.000 1.131 282 R CA 2.190 58.364 56.100 0.123 0.000 0.982 282 R CB -0.707 29.669 30.300 0.127 0.000 0.868 282 R HN 0.578 nan 8.270 nan 0.000 0.453 283 L N -0.604 120.808 121.223 0.315 0.000 2.093 283 L HA -0.174 4.141 4.340 -0.041 0.000 0.208 283 L C 1.674 178.609 176.870 0.109 0.000 1.085 283 L CA 1.612 56.592 54.840 0.233 0.000 0.755 283 L CB -0.420 41.824 42.059 0.308 0.000 0.904 283 L HN 0.279 nan 8.230 nan 0.000 0.435 284 Y N 0.919 121.267 120.300 0.079 0.000 2.242 284 Y HA -0.252 4.274 4.550 -0.040 0.000 0.291 284 Y C 2.361 178.305 175.900 0.075 0.000 1.137 284 Y CA 1.555 59.697 58.100 0.071 0.000 1.181 284 Y CB -0.129 38.448 38.460 0.195 0.000 0.989 284 Y HN 0.270 nan 8.280 nan 0.000 0.527 285 D N 0.085 120.598 120.400 0.188 0.000 2.084 285 D HA -0.201 4.414 4.640 -0.041 0.000 0.194 285 D C 2.300 178.575 176.300 -0.041 0.000 0.990 285 D CA 1.751 55.793 54.000 0.070 0.000 0.826 285 D CB -0.387 40.305 40.800 -0.181 0.000 0.971 285 D HN 0.373 nan 8.370 nan 0.000 0.453 286 L N 0.679 121.849 121.223 -0.088 0.000 2.083 286 L HA -0.136 4.180 4.340 -0.041 0.000 0.209 286 L C 2.588 179.286 176.870 -0.287 0.000 1.083 286 L CA 1.024 55.821 54.840 -0.072 0.000 0.752 286 L CB -0.436 41.627 42.059 0.006 0.000 0.899 286 L HN -0.033 nan 8.230 nan 0.000 0.433 287 A N 0.011 122.440 122.820 -0.652 0.000 1.930 287 A HA -0.181 4.115 4.320 -0.041 0.000 0.217 287 A C 2.097 179.485 177.584 -0.326 0.000 1.175 287 A CA 1.531 53.012 52.037 -0.926 0.000 0.627 287 A CB -0.522 17.977 19.000 -0.833 0.000 0.815 287 A HN 0.439 nan 8.150 nan 0.000 0.443 288 N N 0.111 118.642 118.700 -0.281 0.000 2.188 288 N HA -0.112 4.603 4.740 -0.041 0.000 0.184 288 N C 1.754 177.270 175.510 0.009 0.000 1.018 288 N CA 1.555 54.515 53.050 -0.149 0.000 0.858 288 N CB -0.187 38.168 38.487 -0.219 0.000 0.989 288 N HN 0.271 nan 8.380 nan 0.000 0.426 289 V N 1.313 121.251 119.914 0.040 0.000 2.343 289 V HA -0.225 3.870 4.120 -0.041 0.000 0.247 289 V C 2.023 178.179 176.094 0.103 0.000 1.051 289 V CA 1.425 63.771 62.300 0.077 0.000 1.036 289 V CB -0.659 31.229 31.823 0.108 0.000 0.654 289 V HN 0.200 nan 8.190 nan 0.000 0.451 290 F N 0.295 120.290 119.950 0.076 0.000 2.075 290 F HA -0.232 4.267 4.527 -0.047 0.000 0.297 290 F C 2.442 178.417 175.800 0.291 0.000 1.113 290 F CA 2.394 60.518 58.000 0.208 0.000 1.218 290 F CB -0.285 38.860 39.000 0.242 0.000 0.984 290 F HN 0.097 nan 8.300 nan 0.000 0.472 291 M N 0.098 119.850 119.600 0.253 0.000 2.082 291 M HA -0.241 4.214 4.480 -0.041 0.000 0.258 291 M C 1.893 178.322 176.300 0.215 0.000 1.069 291 M CA 2.056 57.546 55.300 0.316 0.000 1.102 291 M CB -0.467 32.344 32.600 0.352 0.000 1.336 291 M HN 0.341 nan 8.290 nan 0.000 0.404 292 L N -0.120 121.195 121.223 0.153 0.000 2.217 292 L HA -0.051 4.264 4.340 -0.041 0.000 0.211 292 L C 2.659 179.662 176.870 0.221 0.000 1.107 292 L CA 0.841 55.779 54.840 0.164 0.000 0.783 292 L CB -0.747 41.387 42.059 0.125 0.000 0.919 292 L HN 0.421 nan 8.230 nan 0.000 0.442 293 A N -1.301 121.615 122.820 0.160 0.000 1.975 293 A HA -0.099 4.196 4.320 -0.041 0.000 0.215 293 A C 0.830 178.668 177.584 0.423 0.000 1.170 293 A CA 0.176 52.352 52.037 0.232 0.000 0.656 293 A CB -0.316 18.557 19.000 -0.211 0.000 0.821 293 A HN 0.267 nan 8.150 nan 0.000 0.449 294 Y N 1.815 122.181 120.300 0.110 0.000 2.377 294 Y HA 0.303 4.823 4.550 -0.050 0.000 0.330 294 Y C -1.863 174.170 175.900 0.222 0.000 1.108 294 Y CA -2.077 56.041 58.100 0.031 0.000 1.308 294 Y CB 0.983 39.179 38.460 -0.440 0.000 1.216 294 Y HN 0.112 nan 8.280 nan 0.000 0.518 295 P HA -0.020 nan 4.420 nan 0.000 0.237 295 P C -1.490 175.980 177.300 0.282 0.000 1.723 295 P CA 0.620 63.866 63.100 0.244 0.000 0.882 295 P CB -0.733 31.108 31.700 0.235 0.000 1.810 296 Y N 0.858 121.324 120.300 0.277 0.000 2.376 296 Y HA 0.506 5.037 4.550 -0.032 0.000 0.340 296 Y C 0.661 176.655 175.900 0.157 0.000 0.965 296 Y CA 0.512 58.769 58.100 0.262 0.000 1.078 296 Y CB 1.630 40.385 38.460 0.490 0.000 1.193 296 Y HN 0.479 nan 8.280 nan 0.000 0.452 297 G N 3.209 111.605 108.800 -0.674 0.000 2.877 297 G HA2 -0.315 3.620 3.960 -0.041 0.000 0.279 297 G HA3 -0.315 3.620 3.960 -0.041 0.000 0.279 297 G C -1.934 172.900 174.900 -0.110 0.000 1.431 297 G CA -0.194 44.609 45.100 -0.495 0.000 0.883 297 G HN 0.985 nan 8.290 nan 0.000 0.547 298 Y N 2.209 122.393 120.300 -0.194 0.000 2.491 298 Y HA 0.600 5.125 4.550 -0.043 0.000 0.334 298 Y C -2.072 173.831 175.900 0.005 0.000 0.969 298 Y CA -3.178 54.894 58.100 -0.047 0.000 1.241 298 Y CB 1.120 39.558 38.460 -0.037 0.000 1.105 298 Y HN 0.403 nan 8.280 nan 0.000 0.503 299 P HA 0.212 nan 4.420 nan 0.000 0.275 299 P C -1.229 175.861 177.300 -0.351 0.000 1.227 299 P CA -0.241 62.802 63.100 -0.095 0.000 0.781 299 P CB 0.718 32.432 31.700 0.025 0.000 0.906 300 K N 2.707 122.821 120.400 -0.477 0.000 2.559 300 K HA 0.353 4.649 4.320 -0.041 0.000 0.249 300 K C -1.139 175.245 176.600 -0.361 0.000 0.958 300 K CA -0.701 55.052 56.287 -0.890 0.000 0.901 300 K CB 0.828 32.625 32.500 -1.172 0.000 1.124 300 K HN 0.120 nan 8.250 nan 0.000 0.437 301 V N 5.012 124.792 119.914 -0.224 0.000 2.614 301 V HA 0.126 4.221 4.120 -0.041 0.000 0.291 301 V C 0.453 176.505 176.094 -0.070 0.000 1.049 301 V CA -0.330 61.945 62.300 -0.042 0.000 1.038 301 V CB 1.004 32.913 31.823 0.143 0.000 0.980 301 V HN 0.818 nan 8.190 nan 0.000 0.481 302 M N 4.548 124.152 119.600 0.007 0.000 2.274 302 M HA 0.434 4.889 4.480 -0.041 0.000 0.344 302 M C -0.091 176.203 176.300 -0.011 0.000 1.161 302 M CA 0.539 55.841 55.300 0.003 0.000 1.126 302 M CB 1.415 34.060 32.600 0.074 0.000 1.522 302 M HN 0.603 nan 8.290 nan 0.000 0.461 303 S N 2.627 118.290 115.700 -0.061 0.000 2.789 303 S HA 0.732 5.178 4.470 -0.041 0.000 0.286 303 S C -1.187 173.470 174.600 0.094 0.000 1.153 303 S CA -0.607 57.593 58.200 -0.000 0.000 1.084 303 S CB 0.444 63.566 63.200 -0.129 0.000 1.036 303 S HN 0.831 nan 8.310 nan 0.000 0.484 304 S N 2.980 118.717 115.700 0.061 0.000 2.786 304 S HA 0.798 5.244 4.470 -0.041 0.000 0.307 304 S C -1.230 173.419 174.600 0.081 0.000 1.121 304 S CA -0.741 57.481 58.200 0.037 0.000 0.975 304 S CB 0.672 63.761 63.200 -0.183 0.000 1.220 304 S HN 0.770 nan 8.310 nan 0.000 0.550 305 Y N -1.113 119.184 120.300 -0.004 0.000 2.499 305 Y HA 0.634 5.160 4.550 -0.040 0.000 0.347 305 Y C -0.841 174.900 175.900 -0.263 0.000 0.987 305 Y CA -1.498 56.471 58.100 -0.218 0.000 1.044 305 Y CB 0.455 38.670 38.460 -0.409 0.000 1.245 305 Y HN 0.464 nan 8.280 nan 0.000 0.461 306 D N 3.141 123.403 120.400 -0.231 0.000 2.346 306 D HA 0.010 4.625 4.640 -0.041 0.000 0.260 306 D C 0.068 176.182 176.300 -0.310 0.000 1.252 306 D CA -0.151 53.657 54.000 -0.320 0.000 0.895 306 D CB 0.141 40.726 40.800 -0.359 0.000 1.097 306 D HN 0.600 nan 8.370 nan 0.000 0.489 307 F N 2.037 121.935 119.950 -0.086 0.000 2.732 307 F HA 0.227 4.729 4.527 -0.042 0.000 0.303 307 F C 0.785 176.600 175.800 0.026 0.000 1.110 307 F CA -0.641 57.376 58.000 0.028 0.000 1.355 307 F CB -0.609 38.486 39.000 0.158 0.000 1.081 307 F HN 0.305 nan 8.300 nan 0.000 0.565 308 H N 0.382 119.429 119.070 -0.038 0.000 2.626 308 H HA -0.175 4.356 4.556 -0.041 0.000 0.317 308 H C 1.739 177.098 175.328 0.052 0.000 1.140 308 H CA 0.523 56.566 56.048 -0.009 0.000 1.134 308 H CB -1.656 28.136 29.762 0.050 0.000 1.486 308 H HN 0.787 nan 8.280 nan 0.000 0.417 309 G N 0.014 108.842 108.800 0.047 0.000 2.220 309 G HA2 -0.346 3.589 3.960 -0.041 0.000 0.269 309 G HA3 -0.346 3.589 3.960 -0.041 0.000 0.269 309 G C 0.132 175.266 174.900 0.390 0.000 0.977 309 G CA 0.615 45.838 45.100 0.205 0.000 0.634 309 G HN 0.673 nan 8.290 nan 0.000 0.539 310 D N 1.150 121.847 120.400 0.496 0.000 2.411 310 D HA 0.448 5.063 4.640 -0.041 0.000 0.225 310 D C 1.919 178.481 176.300 0.437 0.000 1.156 310 D CA 0.449 54.696 54.000 0.411 0.000 0.874 310 D CB 0.496 41.499 40.800 0.338 0.000 1.034 310 D HN 0.263 nan 8.370 nan 0.000 0.502 311 T N 0.086 114.830 114.554 0.315 0.000 3.163 311 T HA -0.052 4.274 4.350 -0.041 0.000 0.260 311 T C 0.799 175.781 174.700 0.471 0.000 1.156 311 T CA 0.503 62.714 62.100 0.186 0.000 1.072 311 T CB 0.279 69.253 68.868 0.177 0.000 0.937 311 T HN 0.197 nan 8.240 nan 0.000 0.528 312 D N 1.213 121.894 120.400 0.469 0.000 2.388 312 D HA 0.334 4.950 4.640 -0.041 0.000 0.208 312 D C 1.141 177.655 176.300 0.356 0.000 1.035 312 D CA 0.171 54.476 54.000 0.510 0.000 0.875 312 D CB 0.065 41.123 40.800 0.430 0.000 0.984 312 D HN 0.574 nan 8.370 nan 0.000 0.508 313 A N 1.171 124.202 122.820 0.352 0.000 2.561 313 A HA 0.429 4.725 4.320 -0.041 0.000 0.234 313 A C 1.050 178.842 177.584 0.346 0.000 1.055 313 A CA 0.647 52.850 52.037 0.277 0.000 0.756 313 A CB 0.177 19.356 19.000 0.298 0.000 0.986 313 A HN 0.137 nan 8.150 nan 0.000 0.505 314 G N 0.662 109.522 108.800 0.101 0.000 2.563 314 G HA2 0.521 4.457 3.960 -0.041 0.000 0.283 314 G HA3 0.521 4.457 3.960 -0.041 0.000 0.283 314 G C 0.615 175.251 174.900 -0.441 0.000 1.309 314 G CA -0.120 44.967 45.100 -0.023 0.000 1.022 314 G HN 1.209 nan 8.290 nan 0.000 0.501 315 G N -0.923 107.365 108.800 -0.854 0.000 2.653 315 G HA2 0.469 4.404 3.960 -0.041 0.000 0.265 315 G HA3 0.469 4.404 3.960 -0.041 0.000 0.265 315 G C -2.265 172.078 174.900 -0.928 0.000 1.237 315 G CA -0.657 43.507 45.100 -1.562 0.000 0.946 315 G HN 0.511 nan 8.290 nan 0.000 0.522 316 P HA 0.062 nan 4.420 nan 0.000 0.268 316 P C 0.251 177.342 177.300 -0.347 0.000 1.208 316 P CA -0.194 62.501 63.100 -0.676 0.000 0.777 316 P CB 0.480 31.568 31.700 -1.020 0.000 0.875 317 N N 0.391 118.967 118.700 -0.207 0.000 2.362 317 N HA 0.121 4.836 4.740 -0.041 0.000 0.211 317 N C -0.494 174.979 175.510 -0.061 0.000 1.170 317 N CA 0.371 53.353 53.050 -0.113 0.000 0.828 317 N CB 0.179 38.612 38.487 -0.089 0.000 1.034 317 N HN 0.121 nan 8.380 nan 0.000 0.475 318 V N 1.549 121.444 119.914 -0.032 0.000 2.760 318 V HA 0.444 4.539 4.120 -0.041 0.000 0.309 318 V C -2.401 173.790 176.094 0.162 0.000 1.077 318 V CA -1.993 60.325 62.300 0.029 0.000 0.910 318 V CB 3.064 34.889 31.823 0.005 0.000 1.008 318 V HN -0.039 nan 8.190 nan 0.000 0.424 319 P HA 0.201 nan 4.420 nan 0.000 0.274 319 P C 0.876 178.039 177.300 -0.230 0.000 1.237 319 P CA 0.048 63.097 63.100 -0.086 0.000 0.793 319 P CB 1.532 33.166 31.700 -0.110 0.000 0.977 320 V N 0.731 120.194 119.914 -0.752 0.000 2.295 320 V HA -0.154 3.941 4.120 -0.041 0.000 0.246 320 V C 1.244 176.924 176.094 -0.689 0.000 1.049 320 V CA 1.662 63.364 62.300 -0.997 0.000 1.024 320 V CB -1.391 29.408 31.823 -1.707 0.000 0.648 320 V HN 0.572 nan 8.190 nan 0.000 0.447 321 H N 1.328 120.220 119.070 -0.297 0.000 2.821 321 H HA 0.311 4.842 4.556 -0.041 0.000 0.262 321 H C -0.444 174.820 175.328 -0.107 0.000 1.402 321 H CA -0.264 55.692 56.048 -0.152 0.000 1.293 321 H CB 0.021 29.716 29.762 -0.112 0.000 1.533 321 H HN 0.195 nan 8.280 nan 0.000 0.528 322 N N 2.750 121.433 118.700 -0.029 0.000 2.699 322 N HA 0.015 4.730 4.740 -0.041 0.000 0.232 322 N C -0.403 175.110 175.510 0.004 0.000 1.027 322 N CA -0.414 52.626 53.050 -0.016 0.000 0.920 322 N CB -0.238 38.232 38.487 -0.030 0.000 1.148 322 N HN 0.528 nan 8.380 nan 0.000 0.509 323 N N 2.391 121.100 118.700 0.014 0.000 2.725 323 N HA -0.223 4.493 4.740 -0.041 0.000 0.251 323 N C 0.684 176.207 175.510 0.023 0.000 1.031 323 N CA 0.861 53.921 53.050 0.016 0.000 0.720 323 N CB -1.001 37.491 38.487 0.009 0.000 0.930 323 N HN 0.830 nan 8.380 nan 0.000 0.543 324 G N -1.314 107.508 108.800 0.036 0.000 2.179 324 G HA2 -0.377 3.559 3.960 -0.041 0.000 0.260 324 G HA3 -0.377 3.559 3.960 -0.041 0.000 0.260 324 G C -0.039 174.886 174.900 0.042 0.000 0.977 324 G CA 0.391 45.517 45.100 0.044 0.000 0.641 324 G HN 0.673 nan 8.290 nan 0.000 0.533 325 N N -0.319 118.396 118.700 0.025 0.000 2.399 325 N HA 0.624 5.339 4.740 -0.041 0.000 0.295 325 N C -0.481 175.014 175.510 -0.025 0.000 1.048 325 N CA -0.748 52.308 53.050 0.010 0.000 0.886 325 N CB 1.192 39.682 38.487 0.004 0.000 1.185 325 N HN 0.233 nan 8.380 nan 0.000 0.487 326 L N 2.806 124.004 121.223 -0.041 0.000 2.255 326 L HA 0.380 4.695 4.340 -0.041 0.000 0.289 326 L C -0.066 176.712 176.870 -0.153 0.000 1.046 326 L CA -0.089 54.665 54.840 -0.143 0.000 0.816 326 L CB 0.741 42.729 42.059 -0.119 0.000 1.197 326 L HN 0.561 nan 8.230 nan 0.000 0.427 327 E N 4.435 124.526 120.200 -0.181 0.000 2.594 327 E HA 0.115 4.440 4.350 -0.041 0.000 0.300 327 E C -0.552 175.996 176.600 -0.086 0.000 1.568 327 E CA 0.049 56.407 56.400 -0.071 0.000 1.811 327 E CB -0.182 29.546 29.700 0.046 0.000 1.458 327 E HN 0.523 nan 8.360 nan 0.000 0.470 328 c N -0.542 117.887 118.600 -0.285 0.000 2.486 328 c HA 0.414 4.960 4.570 -0.041 0.000 0.348 328 c C 0.930 174.744 174.090 -0.461 0.000 1.203 328 c CA -0.507 55.479 56.329 -0.571 0.000 1.911 328 c CB -0.103 41.605 42.510 -1.336 0.000 2.340 328 c HN 0.709 nan 8.230 nan 0.000 0.511 329 F N -1.104 118.943 119.950 0.161 0.000 2.705 329 F HA -0.273 4.230 4.527 -0.042 0.000 0.413 329 F C 1.003 176.856 175.800 0.088 0.000 0.588 329 F CA 1.009 59.097 58.000 0.147 0.000 1.187 329 F CB -2.035 37.005 39.000 0.068 0.000 1.737 329 F HN 0.735 nan 8.300 nan 0.000 0.285 330 A N 0.281 123.205 122.820 0.174 0.000 3.804 330 A HA 0.691 4.986 4.320 -0.041 0.000 0.174 330 A C 1.533 179.166 177.584 0.080 0.000 1.510 330 A CA 0.528 52.636 52.037 0.118 0.000 1.542 330 A CB -0.550 18.501 19.000 0.085 0.000 1.611 330 A HN 0.595 nan 8.150 nan 0.000 0.626 331 S N -0.236 115.505 115.700 0.068 0.000 2.605 331 S HA 0.137 4.582 4.470 -0.041 0.000 0.217 331 S C 0.543 175.150 174.600 0.012 0.000 0.958 331 S CA -0.059 58.200 58.200 0.099 0.000 0.919 331 S CB -0.450 62.864 63.200 0.191 0.000 0.780 331 S HN 0.505 nan 8.310 nan 0.000 0.507 332 N N 0.892 119.542 118.700 -0.083 0.000 1.968 332 N HA 0.323 5.038 4.740 -0.041 0.000 0.151 332 N C -0.702 174.602 175.510 -0.345 0.000 1.344 332 N CA -0.351 52.529 53.050 -0.284 0.000 1.057 332 N CB -0.491 37.826 38.487 -0.283 0.000 1.232 332 N HN 0.392 nan 8.380 nan 0.000 0.355 333 W N 2.370 123.604 121.300 -0.110 0.000 2.266 333 W HA 0.296 4.930 4.660 -0.042 0.000 0.317 333 W C 1.416 177.881 176.519 -0.090 0.000 1.310 333 W CA -0.562 56.731 57.345 -0.086 0.000 1.207 333 W CB 0.703 30.039 29.460 -0.207 0.000 1.199 333 W HN 0.105 nan 8.180 nan 0.000 0.544 334 K N 1.934 122.397 120.400 0.105 0.000 2.186 334 K HA -0.004 4.292 4.320 -0.041 0.000 0.202 334 K C 0.795 177.531 176.600 0.225 0.000 1.052 334 K CA 0.453 56.787 56.287 0.078 0.000 0.965 334 K CB -0.861 31.477 32.500 -0.269 0.000 0.746 334 K HN 0.685 nan 8.250 nan 0.000 0.457 335 c N 2.142 120.846 118.600 0.174 0.000 4.056 335 c HA -0.096 4.449 4.570 -0.041 0.000 0.302 335 c C 1.241 175.273 174.090 -0.097 0.000 1.356 335 c CA 0.238 56.616 56.329 0.083 0.000 2.074 335 c CB -2.655 39.761 42.510 -0.157 0.000 1.328 335 c HN 0.478 nan 8.230 nan 0.000 0.684 336 E N 0.508 120.506 120.200 -0.337 0.000 2.160 336 E HA -0.189 4.137 4.350 -0.041 0.000 0.195 336 E C 1.979 178.420 176.600 -0.264 0.000 0.991 336 E CA 1.637 57.498 56.400 -0.899 0.000 0.810 336 E CB -0.189 29.096 29.700 -0.693 0.000 0.742 336 E HN 0.980 nan 8.360 nan 0.000 0.466 337 H N 0.003 119.026 119.070 -0.079 0.000 2.518 337 H HA 0.061 4.592 4.556 -0.042 0.000 0.289 337 H C 1.372 176.870 175.328 0.283 0.000 1.051 337 H CA 0.970 57.064 56.048 0.077 0.000 1.280 337 H CB -0.022 29.609 29.762 -0.218 0.000 1.380 337 H HN 0.105 nan 8.280 nan 0.000 0.566 338 R N -0.712 119.648 120.500 -0.234 0.000 2.290 338 R HA 0.044 4.359 4.340 -0.041 0.000 0.197 338 R C -0.138 176.408 176.300 0.409 0.000 0.913 338 R CA -0.442 55.642 56.100 -0.027 0.000 1.040 338 R CB 0.236 30.414 30.300 -0.204 0.000 0.992 338 R HN 0.101 nan 8.270 nan 0.000 0.500 339 W N 1.315 122.730 121.300 0.191 0.000 2.295 339 W HA -0.016 4.618 4.660 -0.043 0.000 0.335 339 W C 1.806 178.444 176.519 0.198 0.000 1.351 339 W CA -0.375 57.072 57.345 0.169 0.000 1.273 339 W CB 0.146 29.739 29.460 0.223 0.000 1.214 339 W HN -0.027 nan 8.180 nan 0.000 0.563 340 S N 2.934 118.836 115.700 0.337 0.000 2.368 340 S HA -0.312 4.133 4.470 -0.041 0.000 0.226 340 S C 1.705 176.445 174.600 0.233 0.000 1.044 340 S CA 1.977 60.318 58.200 0.236 0.000 1.062 340 S CB -0.489 62.784 63.200 0.123 0.000 0.931 340 S HN 0.460 nan 8.310 nan 0.000 0.440 341 Y N 1.250 121.661 120.300 0.185 0.000 2.293 341 Y HA 0.079 4.603 4.550 -0.043 0.000 0.291 341 Y C 2.179 178.175 175.900 0.161 0.000 1.137 341 Y CA 0.961 59.151 58.100 0.151 0.000 1.202 341 Y CB -0.353 38.194 38.460 0.145 0.000 0.990 341 Y HN 0.301 nan 8.280 nan 0.000 0.537 342 I N -0.938 119.866 120.570 0.391 0.000 2.233 342 I HA -0.235 3.910 4.170 -0.041 0.000 0.243 342 I C 2.542 178.817 176.117 0.264 0.000 1.093 342 I CA 1.091 62.563 61.300 0.287 0.000 1.380 342 I CB -0.670 37.501 38.000 0.284 0.000 1.067 342 I HN 0.132 nan 8.210 nan 0.000 0.413 343 A N 1.050 124.065 122.820 0.326 0.000 1.972 343 A HA -0.092 4.204 4.320 -0.041 0.000 0.219 343 A C 2.397 180.077 177.584 0.160 0.000 1.169 343 A CA 1.787 54.003 52.037 0.298 0.000 0.635 343 A CB -1.319 17.939 19.000 0.430 0.000 0.810 343 A HN 0.471 nan 8.150 nan 0.000 0.446 344 G N -0.580 108.311 108.800 0.152 0.000 2.408 344 G HA2 0.058 3.993 3.960 -0.041 0.000 0.217 344 G HA3 0.058 3.993 3.960 -0.041 0.000 0.217 344 G C 1.471 176.443 174.900 0.121 0.000 1.150 344 G CA 1.166 46.328 45.100 0.104 0.000 0.776 344 G HN 0.669 nan 8.290 nan 0.000 0.542 345 G N 0.383 109.253 108.800 0.116 0.000 2.408 345 G HA2 -0.101 3.835 3.960 -0.041 0.000 0.217 345 G HA3 -0.101 3.835 3.960 -0.041 0.000 0.217 345 G C 1.742 176.718 174.900 0.127 0.000 1.150 345 G CA 1.075 46.245 45.100 0.116 0.000 0.776 345 G HN 0.304 nan 8.290 nan 0.000 0.542 346 V N 1.176 121.119 119.914 0.047 0.000 2.343 346 V HA -0.173 3.922 4.120 -0.041 0.000 0.247 346 V C 2.482 178.539 176.094 -0.060 0.000 1.051 346 V CA 2.307 64.562 62.300 -0.074 0.000 1.036 346 V CB -0.382 31.242 31.823 -0.332 0.000 0.654 346 V HN 0.421 nan 8.190 nan 0.000 0.451 347 D N -0.583 119.811 120.400 -0.010 0.000 2.117 347 D HA -0.230 4.385 4.640 -0.041 0.000 0.197 347 D C 1.924 178.193 176.300 -0.052 0.000 0.987 347 D CA 1.335 55.328 54.000 -0.012 0.000 0.829 347 D CB -0.189 40.667 40.800 0.093 0.000 0.961 347 D HN 0.388 nan 8.370 nan 0.000 0.460 348 F N 0.981 120.896 119.950 -0.059 0.000 2.102 348 F HA -0.065 4.436 4.527 -0.042 0.000 0.298 348 F C 2.450 178.146 175.800 -0.173 0.000 1.105 348 F CA 1.504 59.460 58.000 -0.074 0.000 1.239 348 F CB -0.215 38.785 39.000 0.000 0.000 0.991 348 F HN -0.180 nan 8.300 nan 0.000 0.474 349 R N 0.260 120.781 120.500 0.034 0.000 2.081 349 R HA -0.182 4.134 4.340 -0.041 0.000 0.235 349 R C 1.935 178.100 176.300 -0.225 0.000 1.131 349 R CA 1.747 57.797 56.100 -0.082 0.000 0.960 349 R CB -0.380 29.966 30.300 0.077 0.000 0.856 349 R HN 0.283 nan 8.270 nan 0.000 0.436 350 N N 0.620 119.207 118.700 -0.190 0.000 2.223 350 N HA -0.118 4.597 4.740 -0.041 0.000 0.185 350 N C 0.711 176.041 175.510 -0.300 0.000 1.016 350 N CA 1.051 53.984 53.050 -0.194 0.000 0.863 350 N CB -0.197 38.193 38.487 -0.162 0.000 0.983 350 N HN 0.304 nan 8.380 nan 0.000 0.429 351 N N -0.426 117.986 118.700 -0.481 0.000 2.270 351 N HA 0.040 4.756 4.740 -0.041 0.000 0.198 351 N C 0.324 175.512 175.510 -0.537 0.000 1.117 351 N CA 0.457 53.171 53.050 -0.559 0.000 0.845 351 N CB 0.590 38.489 38.487 -0.979 0.000 0.980 351 N HN 0.337 nan 8.380 nan 0.000 0.486 352 T N -3.834 110.352 114.554 -0.612 0.000 3.145 352 T HA 0.350 4.676 4.350 -0.041 0.000 0.281 352 T C 1.410 175.679 174.700 -0.719 0.000 1.003 352 T CA -0.316 61.402 62.100 -0.637 0.000 0.901 352 T CB 0.482 68.845 68.868 -0.841 0.000 1.112 352 T HN 0.003 nan 8.240 nan 0.000 0.535 353 A N 2.573 125.025 122.820 -0.613 0.000 2.248 353 A HA 0.028 4.323 4.320 -0.041 0.000 0.210 353 A C 1.837 179.181 177.584 -0.401 0.000 1.174 353 A CA 1.133 52.788 52.037 -0.636 0.000 0.750 353 A CB -0.504 18.424 19.000 -0.121 0.000 0.780 353 A HN 0.680 nan 8.150 nan 0.000 0.478 354 D N -1.502 118.697 120.400 -0.335 0.000 2.340 354 D HA 0.041 4.656 4.640 -0.041 0.000 0.217 354 D C -0.033 176.170 176.300 -0.163 0.000 1.081 354 D CA -0.082 53.828 54.000 -0.151 0.000 0.842 354 D CB -0.177 40.562 40.800 -0.101 0.000 0.934 354 D HN 0.166 nan 8.370 nan 0.000 0.511 355 N N 0.234 118.720 118.700 -0.356 0.000 2.664 355 N HA 0.066 4.781 4.740 -0.041 0.000 0.268 355 N C -1.286 174.021 175.510 -0.337 0.000 1.222 355 N CA -0.425 52.494 53.050 -0.218 0.000 0.805 355 N CB 0.220 38.617 38.487 -0.149 0.000 1.399 355 N HN 0.018 nan 8.380 nan 0.000 0.547 356 W N 2.123 123.404 121.300 -0.032 0.000 3.438 356 W HA 0.454 5.086 4.660 -0.047 0.000 0.322 356 W C 1.093 177.585 176.519 -0.045 0.000 1.261 356 W CA -0.302 57.019 57.345 -0.040 0.000 1.788 356 W CB 0.233 29.666 29.460 -0.046 0.000 1.065 356 W HN 0.442 nan 8.180 nan 0.000 0.715 357 A N 0.178 123.052 122.820 0.091 0.000 2.295 357 A HA 0.630 4.926 4.320 -0.041 0.000 0.318 357 A C -0.531 177.077 177.584 0.039 0.000 1.134 357 A CA -0.515 51.559 52.037 0.062 0.000 0.827 357 A CB 0.825 19.865 19.000 0.066 0.000 1.136 357 A HN -0.096 nan 8.150 nan 0.000 0.493 358 V N 2.327 122.250 119.914 0.014 0.000 2.350 358 V HA 0.466 4.561 4.120 -0.041 0.000 0.276 358 V C 0.506 176.695 176.094 0.159 0.000 1.028 358 V CA 0.061 62.390 62.300 0.048 0.000 0.860 358 V CB 0.856 32.609 31.823 -0.117 0.000 0.990 358 V HN 1.072 nan 8.190 nan 0.000 0.453 359 T N 1.505 116.199 114.554 0.233 0.000 2.918 359 T HA 0.438 4.763 4.350 -0.041 0.000 0.286 359 T C 0.223 175.110 174.700 0.311 0.000 1.026 359 T CA -0.798 61.441 62.100 0.232 0.000 1.031 359 T CB 1.169 70.147 68.868 0.183 0.000 1.046 359 T HN 0.559 nan 8.240 nan 0.000 0.479 360 N N 1.138 120.013 118.700 0.292 0.000 2.686 360 N HA -0.139 4.577 4.740 -0.041 0.000 0.261 360 N C -0.470 175.287 175.510 0.413 0.000 1.001 360 N CA 0.449 53.694 53.050 0.325 0.000 0.764 360 N CB -0.562 38.111 38.487 0.310 0.000 0.898 360 N HN 0.794 nan 8.380 nan 0.000 0.544 361 W N 0.635 122.091 121.300 0.259 0.000 2.216 361 W HA 0.292 4.989 4.660 0.063 0.000 0.326 361 W C -0.186 176.526 176.519 0.320 0.000 1.319 361 W CA -0.283 57.238 57.345 0.293 0.000 1.213 361 W CB 0.366 29.941 29.460 0.192 0.000 1.171 361 W HN 0.380 nan 8.180 nan 0.000 0.557 362 W N 8.025 129.122 121.300 -0.339 0.000 3.138 362 W HA 0.370 5.029 4.660 -0.002 0.000 0.331 362 W C -1.623 174.682 176.519 -0.357 0.000 1.166 362 W CA -0.578 56.670 57.345 -0.163 0.000 1.212 362 W CB 1.078 30.501 29.460 -0.062 0.000 1.399 362 W HN 0.467 nan 8.180 nan 0.000 0.514 363 D N 1.747 121.349 120.400 -1.330 0.000 2.615 363 D HA 0.241 4.856 4.640 -0.041 0.000 0.267 363 D C -0.440 174.955 176.300 -1.508 0.000 1.236 363 D CA -0.702 52.536 54.000 -1.269 0.000 0.839 363 D CB 1.074 41.660 40.800 -0.358 0.000 1.380 363 D HN 0.270 nan 8.370 nan 0.000 0.433 364 N N 0.036 118.166 118.700 -0.949 0.000 2.320 364 N HA 0.057 4.772 4.740 -0.041 0.000 0.237 364 N C 0.410 175.765 175.510 -0.259 0.000 1.129 364 N CA 0.460 53.214 53.050 -0.493 0.000 0.854 364 N CB -0.339 38.024 38.487 -0.207 0.000 1.083 364 N HN 0.925 nan 8.380 nan 0.000 0.504 365 T N -4.278 110.126 114.554 -0.250 0.000 7.679 365 T HA -0.323 4.002 4.350 -0.041 0.000 0.300 365 T C 0.378 174.997 174.700 -0.135 0.000 2.098 365 T CA 1.736 63.762 62.100 -0.123 0.000 3.313 365 T CB -2.109 66.718 68.868 -0.067 0.000 1.898 365 T HN 0.511 nan 8.240 nan 0.000 1.144 366 N N 0.999 119.582 118.700 -0.195 0.000 2.504 366 N HA 0.383 5.098 4.740 -0.041 0.000 0.115 366 N C -0.037 175.293 175.510 -0.300 0.000 1.699 366 N CA 0.149 53.056 53.050 -0.238 0.000 1.209 366 N CB 0.090 38.472 38.487 -0.175 0.000 0.989 366 N HN 0.167 nan 8.380 nan 0.000 0.366 367 N N 0.537 119.081 118.700 -0.260 0.000 2.321 367 N HA 0.213 4.929 4.740 -0.041 0.000 0.242 367 N C -1.096 174.275 175.510 -0.231 0.000 1.141 367 N CA 0.185 53.055 53.050 -0.299 0.000 0.864 367 N CB 0.633 38.934 38.487 -0.310 0.000 1.100 367 N HN 0.429 nan 8.380 nan 0.000 0.510 368 Q N 0.935 120.625 119.800 -0.183 0.000 2.310 368 Q HA 0.561 4.876 4.340 -0.041 0.000 0.270 368 Q C -0.446 175.477 176.000 -0.128 0.000 1.025 368 Q CA -0.525 55.239 55.803 -0.064 0.000 0.772 368 Q CB 2.488 31.289 28.738 0.105 0.000 1.253 368 Q HN 0.290 nan 8.270 nan 0.000 0.450 369 I N -1.879 118.651 120.570 -0.068 0.000 2.969 369 I HA 0.889 5.034 4.170 -0.041 0.000 0.307 369 I C -0.937 175.139 176.117 -0.068 0.000 1.149 369 I CA -0.852 60.329 61.300 -0.198 0.000 1.008 369 I CB 2.630 40.426 38.000 -0.340 0.000 1.232 369 I HN 0.431 nan 8.210 nan 0.000 0.435 370 S N 3.185 118.785 115.700 -0.167 0.000 2.543 370 S HA 0.845 5.291 4.470 -0.041 0.000 0.273 370 S C -1.323 173.175 174.600 -0.169 0.000 1.152 370 S CA -0.519 57.608 58.200 -0.121 0.000 0.910 370 S CB 1.330 64.598 63.200 0.112 0.000 1.105 370 S HN 0.869 nan 8.310 nan 0.000 0.465 371 F N 0.830 120.561 119.950 -0.366 0.000 2.693 371 F HA 0.887 5.395 4.527 -0.032 0.000 0.309 371 F C -0.187 175.215 175.800 -0.664 0.000 1.129 371 F CA -0.586 57.224 58.000 -0.316 0.000 0.948 371 F CB 0.625 39.655 39.000 0.051 0.000 1.315 371 F HN 0.718 nan 8.300 nan 0.000 0.447 372 G N 0.509 109.219 108.800 -0.150 0.000 2.597 372 G HA2 0.638 4.573 3.960 -0.041 0.000 0.317 372 G HA3 0.638 4.573 3.960 -0.041 0.000 0.317 372 G C -1.056 173.985 174.900 0.235 0.000 1.230 372 G CA -1.222 43.833 45.100 -0.075 0.000 0.996 372 G HN 0.610 nan 8.290 nan 0.000 0.490 373 R N 0.375 120.971 120.500 0.160 0.000 2.886 373 R HA 0.382 4.697 4.340 -0.041 0.000 0.306 373 R C 0.905 177.216 176.300 0.019 0.000 1.300 373 R CA 0.045 56.189 56.100 0.074 0.000 1.441 373 R CB 0.129 30.403 30.300 -0.043 0.000 1.328 373 R HN 1.233 nan 8.270 nan 0.000 0.629 374 G N 1.155 110.001 108.800 0.076 0.000 2.564 374 G HA2 -0.397 3.538 3.960 -0.041 0.000 0.273 374 G HA3 -0.397 3.538 3.960 -0.041 0.000 0.273 374 G C 0.597 175.529 174.900 0.054 0.000 1.242 374 G CA 0.362 45.498 45.100 0.059 0.000 0.951 374 G HN 0.419 nan 8.290 nan 0.000 0.564 375 S N -0.700 115.015 115.700 0.025 0.000 2.650 375 S HA 0.337 4.782 4.470 -0.041 0.000 0.219 375 S C 1.922 176.522 174.600 0.000 0.000 0.960 375 S CA 1.331 59.543 58.200 0.021 0.000 0.925 375 S CB 0.411 63.624 63.200 0.021 0.000 0.775 375 S HN 0.897 nan 8.310 nan 0.000 0.525 376 S N 0.755 116.432 115.700 -0.039 0.000 2.458 376 S HA 0.502 4.947 4.470 -0.041 0.000 0.223 376 S C 0.965 175.504 174.600 -0.102 0.000 1.019 376 S CA 0.413 58.557 58.200 -0.093 0.000 0.937 376 S CB 0.249 63.333 63.200 -0.194 0.000 0.788 376 S HN 0.888 nan 8.310 nan 0.000 0.511 377 G N -0.897 107.871 108.800 -0.053 0.000 2.466 377 G HA2 0.546 4.481 3.960 -0.041 0.000 0.291 377 G HA3 0.546 4.481 3.960 -0.041 0.000 0.291 377 G C -2.047 172.989 174.900 0.226 0.000 1.460 377 G CA -0.737 44.395 45.100 0.053 0.000 0.791 377 G HN 0.208 nan 8.290 nan 0.000 0.505 378 H N -1.154 118.026 119.070 0.183 0.000 3.016 378 H HA 0.768 5.300 4.556 -0.041 0.000 0.362 378 H C -0.258 174.986 175.328 -0.141 0.000 1.233 378 H CA -0.537 55.514 56.048 0.006 0.000 1.124 378 H CB 2.097 31.800 29.762 -0.098 0.000 1.850 378 H HN 0.976 nan 8.280 nan 0.000 0.549 379 M N 1.827 121.148 119.600 -0.464 0.000 2.644 379 M HA 0.897 5.352 4.480 -0.041 0.000 0.273 379 M C -1.914 174.137 176.300 -0.415 0.000 1.253 379 M CA -0.609 54.386 55.300 -0.507 0.000 0.852 379 M CB 1.795 33.869 32.600 -0.877 0.000 1.708 379 M HN 0.598 nan 8.290 nan 0.000 0.471 380 A N 1.377 124.034 122.820 -0.272 0.000 2.574 380 A HA 0.908 5.203 4.320 -0.041 0.000 0.297 380 A C -1.713 175.818 177.584 -0.089 0.000 1.062 380 A CA -0.634 51.310 52.037 -0.156 0.000 0.686 380 A CB 1.371 20.325 19.000 -0.077 0.000 1.285 380 A HN 0.957 nan 8.150 nan 0.000 0.403 381 I N 1.717 122.262 120.570 -0.041 0.000 2.498 381 I HA 0.352 4.497 4.170 -0.041 0.000 0.290 381 I C -0.766 175.339 176.117 -0.020 0.000 1.032 381 I CA -0.733 60.564 61.300 -0.004 0.000 1.073 381 I CB 2.394 40.416 38.000 0.037 0.000 1.251 381 I HN 0.653 nan 8.210 nan 0.000 0.426 382 N N 5.841 124.532 118.700 -0.016 0.000 2.518 382 N HA 0.233 4.948 4.740 -0.041 0.000 0.254 382 N C -0.427 175.016 175.510 -0.112 0.000 0.979 382 N CA -0.342 52.694 53.050 -0.024 0.000 0.930 382 N CB 1.136 39.644 38.487 0.035 0.000 1.152 382 N HN 0.536 nan 8.380 nan 0.000 0.505 383 K N 1.950 122.214 120.400 -0.227 0.000 2.514 383 K HA 0.195 4.490 4.320 -0.041 0.000 0.207 383 K C -0.352 176.101 176.600 -0.244 0.000 1.035 383 K CA -0.244 55.749 56.287 -0.489 0.000 1.113 383 K CB 0.344 32.451 32.500 -0.655 0.000 0.846 383 K HN 0.514 nan 8.250 nan 0.000 0.491 384 E N 0.332 120.510 120.200 -0.037 0.000 2.504 384 E HA 0.074 4.400 4.350 -0.041 0.000 0.253 384 E C -0.027 176.693 176.600 0.199 0.000 1.151 384 E CA -0.291 56.146 56.400 0.063 0.000 0.972 384 E CB 0.738 30.458 29.700 0.033 0.000 1.247 384 E HN 0.112 nan 8.360 nan 0.000 0.519 385 D N -0.105 120.388 120.400 0.155 0.000 2.349 385 D HA 0.035 4.650 4.640 -0.041 0.000 0.214 385 D C 0.179 176.534 176.300 0.093 0.000 1.063 385 D CA 0.344 54.429 54.000 0.141 0.000 0.847 385 D CB 0.420 41.273 40.800 0.090 0.000 0.933 385 D HN 0.214 nan 8.370 nan 0.000 0.513 386 S N -0.821 114.929 115.700 0.082 0.000 2.600 386 S HA 0.468 4.913 4.470 -0.041 0.000 0.300 386 S C 0.060 174.698 174.600 0.064 0.000 1.087 386 S CA -0.753 57.483 58.200 0.061 0.000 0.965 386 S CB 1.930 65.157 63.200 0.046 0.000 1.089 386 S HN -0.140 nan 8.310 nan 0.000 0.496 387 T N 2.416 117.000 114.554 0.050 0.000 2.946 387 T HA 0.200 4.525 4.350 -0.041 0.000 0.311 387 T C -0.101 174.623 174.700 0.040 0.000 1.063 387 T CA -0.203 61.923 62.100 0.043 0.000 1.139 387 T CB -0.114 68.770 68.868 0.026 0.000 0.994 387 T HN 0.592 nan 8.240 nan 0.000 0.547 388 L N 4.449 125.694 121.223 0.036 0.000 2.261 388 L HA 0.411 4.726 4.340 -0.041 0.000 0.289 388 L C 1.018 177.874 176.870 -0.022 0.000 1.059 388 L CA 0.178 55.035 54.840 0.029 0.000 0.816 388 L CB 0.396 42.478 42.059 0.038 0.000 1.191 388 L HN 0.844 nan 8.230 nan 0.000 0.431 389 T N 1.597 116.130 114.554 -0.034 0.000 3.200 389 T HA 0.589 4.914 4.350 -0.041 0.000 0.284 389 T C 0.583 175.213 174.700 -0.117 0.000 1.009 389 T CA 0.129 62.190 62.100 -0.064 0.000 0.907 389 T CB 0.020 68.868 68.868 -0.034 0.000 1.120 389 T HN 0.686 nan 8.240 nan 0.000 0.534 390 A N 1.431 124.134 122.820 -0.197 0.000 2.386 390 A HA 0.556 4.851 4.320 -0.041 0.000 0.248 390 A C 0.481 177.846 177.584 -0.365 0.000 1.082 390 A CA -0.236 51.610 52.037 -0.318 0.000 0.789 390 A CB 0.020 18.656 19.000 -0.607 0.000 1.025 390 A HN 0.373 nan 8.150 nan 0.000 0.490 391 T N 1.678 116.042 114.554 -0.317 0.000 2.743 391 T HA 0.483 4.808 4.350 -0.041 0.000 0.293 391 T C 0.095 174.574 174.700 -0.369 0.000 0.945 391 T CA -0.096 61.841 62.100 -0.271 0.000 1.030 391 T CB 0.364 69.131 68.868 -0.168 0.000 0.912 391 T HN 1.059 nan 8.240 nan 0.000 0.483 392 V N 2.060 121.757 119.914 -0.362 0.000 2.815 392 V HA 0.752 4.847 4.120 -0.041 0.000 0.314 392 V C -0.519 175.431 176.094 -0.240 0.000 1.064 392 V CA -1.261 60.830 62.300 -0.349 0.000 0.952 392 V CB 1.898 33.511 31.823 -0.349 0.000 1.020 392 V HN 0.632 nan 8.190 nan 0.000 0.439 393 Q N 2.461 122.175 119.800 -0.143 0.000 2.256 393 Q HA 0.671 4.986 4.340 -0.041 0.000 0.254 393 Q C -0.071 175.832 176.000 -0.161 0.000 0.916 393 Q CA 0.355 56.091 55.803 -0.112 0.000 0.932 393 Q CB 1.426 30.156 28.738 -0.014 0.000 1.207 393 Q HN 1.272 nan 8.270 nan 0.000 0.426 394 T N -0.500 113.917 114.554 -0.228 0.000 2.888 394 T HA 0.476 4.801 4.350 -0.041 0.000 0.288 394 T C -0.367 174.301 174.700 -0.054 0.000 1.063 394 T CA -0.753 61.205 62.100 -0.238 0.000 1.010 394 T CB 1.076 69.658 68.868 -0.477 0.000 1.214 394 T HN 0.502 nan 8.240 nan 0.000 0.533 395 D N 0.643 121.052 120.400 0.015 0.000 2.501 395 D HA 0.279 4.894 4.640 -0.041 0.000 0.226 395 D C 0.095 176.401 176.300 0.010 0.000 1.198 395 D CA -0.019 53.996 54.000 0.025 0.000 0.830 395 D CB 0.221 41.055 40.800 0.056 0.000 1.014 395 D HN 0.515 nan 8.370 nan 0.000 0.496 396 M N 0.653 120.237 119.600 -0.028 0.000 2.342 396 M HA 0.438 4.893 4.480 -0.041 0.000 0.332 396 M C 0.494 176.812 176.300 0.029 0.000 1.166 396 M CA -0.661 54.628 55.300 -0.019 0.000 1.086 396 M CB 1.638 34.160 32.600 -0.129 0.000 1.541 396 M HN -0.130 nan 8.290 nan 0.000 0.462 397 A N 2.015 124.896 122.820 0.102 0.000 2.511 397 A HA 0.304 4.599 4.320 -0.041 0.000 0.242 397 A C 0.437 178.123 177.584 0.171 0.000 1.069 397 A CA -0.398 51.708 52.037 0.115 0.000 0.763 397 A CB -0.143 18.926 19.000 0.115 0.000 1.001 397 A HN 0.886 nan 8.150 nan 0.000 0.498 398 S N 1.646 117.404 115.700 0.097 0.000 2.579 398 S HA 0.641 5.086 4.470 -0.041 0.000 0.275 398 S C 0.587 175.243 174.600 0.094 0.000 1.345 398 S CA 0.139 58.396 58.200 0.096 0.000 1.031 398 S CB 0.846 64.068 63.200 0.037 0.000 0.892 398 S HN 2.501 nan 8.310 nan 0.000 0.529 399 G N 0.904 109.761 108.800 0.095 0.000 2.350 399 G HA2 0.292 4.227 3.960 -0.041 0.000 0.282 399 G HA3 0.292 4.227 3.960 -0.041 0.000 0.282 399 G C -2.033 172.861 174.900 -0.011 0.000 1.314 399 G CA -1.003 44.081 45.100 -0.027 0.000 0.915 399 G HN 0.785 nan 8.290 nan 0.000 0.499 400 Q N -0.602 119.094 119.800 -0.172 0.000 2.293 400 Q HA 0.733 5.048 4.340 -0.041 0.000 0.261 400 Q C -1.535 174.302 176.000 -0.272 0.000 0.960 400 Q CA -0.367 55.376 55.803 -0.101 0.000 0.882 400 Q CB 1.787 30.476 28.738 -0.081 0.000 1.275 400 Q HN 0.499 nan 8.270 nan 0.000 0.445 401 Y N -0.214 120.052 120.300 -0.057 0.000 2.499 401 Y HA 0.458 4.985 4.550 -0.038 0.000 0.347 401 Y C -0.498 175.355 175.900 -0.078 0.000 0.987 401 Y CA -1.054 57.001 58.100 -0.074 0.000 1.044 401 Y CB 1.443 39.860 38.460 -0.072 0.000 1.245 401 Y HN 0.551 nan 8.280 nan 0.000 0.461 402 c N 2.437 121.068 118.600 0.051 0.000 2.514 402 c HA 0.178 4.723 4.570 -0.041 0.000 0.392 402 c C 0.621 174.709 174.090 -0.003 0.000 1.294 402 c CA -0.969 55.359 56.329 -0.001 0.000 1.957 402 c CB -0.438 42.050 42.510 -0.036 0.000 2.541 402 c HN 0.727 nan 8.230 nan 0.000 0.569 403 N N 2.178 120.867 118.700 -0.018 0.000 2.402 403 N HA 0.036 4.751 4.740 -0.041 0.000 0.259 403 N C 0.956 176.431 175.510 -0.058 0.000 1.167 403 N CA -0.246 52.779 53.050 -0.042 0.000 0.949 403 N CB 0.853 39.305 38.487 -0.058 0.000 1.212 403 N HN 0.628 nan 8.380 nan 0.000 0.493 404 V N 2.075 121.968 119.914 -0.035 0.000 3.241 404 V HA -0.084 4.011 4.120 -0.041 0.000 0.269 404 V C 1.504 177.567 176.094 -0.052 0.000 1.151 404 V CA 0.898 63.192 62.300 -0.011 0.000 1.158 404 V CB -0.613 31.257 31.823 0.078 0.000 0.764 404 V HN 0.388 nan 8.190 nan 0.000 0.508 405 L N 0.087 121.220 121.223 -0.149 0.000 2.341 405 L HA 0.204 4.519 4.340 -0.041 0.000 0.214 405 L C 2.277 178.872 176.870 -0.459 0.000 1.115 405 L CA 1.375 56.018 54.840 -0.328 0.000 0.820 405 L CB -0.684 41.095 42.059 -0.467 0.000 0.944 405 L HN 0.390 nan 8.230 nan 0.000 0.452 406 K N -1.461 118.771 120.400 -0.280 0.000 2.402 406 K HA 0.508 4.803 4.320 -0.041 0.000 0.204 406 K C 0.535 177.082 176.600 -0.088 0.000 1.056 406 K CA 0.303 56.470 56.287 -0.201 0.000 1.069 406 K CB 1.318 33.722 32.500 -0.159 0.000 0.888 406 K HN 0.238 nan 8.250 nan 0.000 0.546 407 G N 1.396 110.159 108.800 -0.061 0.000 2.321 407 G HA2 0.182 4.117 3.960 -0.041 0.000 0.296 407 G HA3 0.182 4.117 3.960 -0.041 0.000 0.296 407 G C -1.968 172.927 174.900 -0.008 0.000 1.287 407 G CA -0.795 44.292 45.100 -0.022 0.000 0.846 407 G HN 0.110 nan 8.290 nan 0.000 0.508 408 E N -1.347 118.854 120.200 0.001 0.000 2.433 408 E HA 0.652 4.977 4.350 -0.041 0.000 0.278 408 E C -1.505 175.092 176.600 -0.006 0.000 0.976 408 E CA -1.050 55.353 56.400 0.005 0.000 0.793 408 E CB 2.364 32.080 29.700 0.026 0.000 1.311 408 E HN 0.577 nan 8.360 nan 0.000 0.460 409 L N 2.158 123.374 121.223 -0.012 0.000 2.380 409 L HA 0.229 4.544 4.340 -0.041 0.000 0.273 409 L C 0.006 176.871 176.870 -0.009 0.000 1.138 409 L CA 0.276 55.104 54.840 -0.021 0.000 0.832 409 L CB 1.099 43.139 42.059 -0.033 0.000 1.124 409 L HN 0.735 nan 8.230 nan 0.000 0.454 410 S N 3.606 119.299 115.700 -0.012 0.000 2.600 410 S HA 0.435 4.880 4.470 -0.041 0.000 0.265 410 S C 1.359 175.955 174.600 -0.006 0.000 1.325 410 S CA -0.227 57.969 58.200 -0.005 0.000 1.002 410 S CB 0.945 64.141 63.200 -0.008 0.000 0.921 410 S HN 0.913 nan 8.310 nan 0.000 0.554 411 A N 1.601 124.420 122.820 -0.002 0.000 1.892 411 A HA -0.207 4.089 4.320 -0.041 0.000 0.218 411 A C 1.813 179.393 177.584 -0.008 0.000 1.188 411 A CA 1.988 54.024 52.037 -0.002 0.000 0.631 411 A CB -1.296 17.705 19.000 0.001 0.000 0.822 411 A HN 1.004 nan 8.150 nan 0.000 0.447 412 D N -1.341 119.053 120.400 -0.010 0.000 2.363 412 D HA 0.248 4.863 4.640 -0.041 0.000 0.226 412 D C 0.845 177.132 176.300 -0.022 0.000 1.020 412 D CA 1.001 54.992 54.000 -0.015 0.000 0.892 412 D CB -0.519 40.273 40.800 -0.013 0.000 0.900 412 D HN 1.193 nan 8.370 nan 0.000 0.531 413 A N -0.299 122.506 122.820 -0.025 0.000 2.847 413 A HA -0.288 4.007 4.320 -0.041 0.000 0.263 413 A C 1.299 178.856 177.584 -0.046 0.000 1.391 413 A CA 1.504 53.519 52.037 -0.038 0.000 0.866 413 A CB -2.431 16.543 19.000 -0.044 0.000 1.057 413 A HN 0.262 nan 8.150 nan 0.000 0.673 414 K N 0.133 120.512 120.400 -0.036 0.000 2.379 414 K HA 0.227 4.522 4.320 -0.041 0.000 0.194 414 K C 0.820 177.398 176.600 -0.036 0.000 1.031 414 K CA 1.126 57.391 56.287 -0.037 0.000 1.037 414 K CB 0.329 32.813 32.500 -0.028 0.000 0.824 414 K HN 1.166 nan 8.250 nan 0.000 0.516 415 S N -2.117 113.564 115.700 -0.033 0.000 2.625 415 S HA 0.583 5.028 4.470 -0.041 0.000 0.271 415 S C -0.707 173.876 174.600 -0.028 0.000 1.161 415 S CA -1.195 56.987 58.200 -0.029 0.000 0.820 415 S CB 1.264 64.452 63.200 -0.020 0.000 1.137 415 S HN 0.005 nan 8.310 nan 0.000 0.470 416 c N 1.336 119.921 118.600 -0.025 0.000 2.595 416 c HA 0.808 5.353 4.570 -0.041 0.000 0.338 416 c C 1.987 176.069 174.090 -0.014 0.000 1.219 416 c CA 0.009 56.325 56.329 -0.022 0.000 1.811 416 c CB 1.609 44.104 42.510 -0.025 0.000 2.313 416 c HN 1.101 nan 8.230 nan 0.000 0.499 417 S N 0.149 115.843 115.700 -0.010 0.000 2.503 417 S HA 0.261 4.706 4.470 -0.041 0.000 0.217 417 S C 0.693 175.287 174.600 -0.010 0.000 0.999 417 S CA 0.444 58.641 58.200 -0.005 0.000 0.914 417 S CB -0.005 63.198 63.200 0.004 0.000 0.782 417 S HN 1.052 nan 8.310 nan 0.000 0.520 418 G N 1.442 110.231 108.800 -0.017 0.000 3.107 418 G HA2 0.555 4.491 3.960 -0.041 0.000 0.232 418 G HA3 0.555 4.491 3.960 -0.041 0.000 0.232 418 G C -0.868 174.019 174.900 -0.022 0.000 1.339 418 G CA -0.977 44.109 45.100 -0.023 0.000 1.033 418 G HN 0.506 nan 8.290 nan 0.000 0.567 419 E N -1.021 119.164 120.200 -0.024 0.000 2.404 419 E HA 0.355 4.680 4.350 -0.041 0.000 0.261 419 E C -0.687 175.904 176.600 -0.015 0.000 1.074 419 E CA -0.542 55.847 56.400 -0.018 0.000 0.917 419 E CB 1.270 30.960 29.700 -0.017 0.000 0.965 419 E HN 0.085 nan 8.360 nan 0.000 0.433 420 V N 2.954 122.862 119.914 -0.009 0.000 2.532 420 V HA 0.280 4.375 4.120 -0.041 0.000 0.295 420 V C -0.016 176.084 176.094 0.010 0.000 1.041 420 V CA -0.838 61.463 62.300 0.002 0.000 0.926 420 V CB 1.366 33.187 31.823 -0.005 0.000 0.992 420 V HN 0.613 nan 8.190 nan 0.000 0.457 421 I N 2.738 123.331 120.570 0.039 0.000 2.406 421 I HA 0.379 4.524 4.170 -0.041 0.000 0.290 421 I C 0.150 176.316 176.117 0.081 0.000 0.999 421 I CA -0.145 61.174 61.300 0.032 0.000 1.124 421 I CB 1.848 39.854 38.000 0.009 0.000 1.289 421 I HN 0.536 nan 8.210 nan 0.000 0.441 422 T N 5.577 120.154 114.554 0.039 0.000 2.767 422 T HA 0.444 4.769 4.350 -0.041 0.000 0.284 422 T C 0.062 174.780 174.700 0.030 0.000 0.973 422 T CA -0.368 61.766 62.100 0.056 0.000 0.996 422 T CB 1.692 70.569 68.868 0.015 0.000 0.927 422 T HN 0.227 nan 8.240 nan 0.000 0.456 423 V N 5.885 125.851 119.914 0.087 0.000 2.333 423 V HA 0.249 4.345 4.120 -0.041 0.000 0.274 423 V C 0.547 176.654 176.094 0.021 0.000 1.028 423 V CA -1.083 61.228 62.300 0.018 0.000 0.851 423 V CB 0.668 32.522 31.823 0.053 0.000 1.000 423 V HN 0.785 nan 8.190 nan 0.000 0.456 424 N N 2.730 121.417 118.700 -0.021 0.000 2.297 424 N HA -0.007 4.709 4.740 -0.041 0.000 0.232 424 N C 1.664 177.168 175.510 -0.011 0.000 1.311 424 N CA 0.568 53.607 53.050 -0.019 0.000 0.897 424 N CB 0.662 39.128 38.487 -0.035 0.000 1.137 424 N HN 0.752 nan 8.380 nan 0.000 0.449 425 S N -0.454 115.240 115.700 -0.009 0.000 2.440 425 S HA -0.184 4.261 4.470 -0.041 0.000 0.238 425 S C 0.801 175.396 174.600 -0.009 0.000 1.010 425 S CA 1.313 59.510 58.200 -0.005 0.000 0.972 425 S CB -0.238 62.958 63.200 -0.006 0.000 0.774 425 S HN 0.703 nan 8.310 nan 0.000 0.501 426 D N -0.088 120.301 120.400 -0.018 0.000 2.328 426 D HA 0.279 4.894 4.640 -0.041 0.000 0.221 426 D C 1.392 177.674 176.300 -0.029 0.000 1.072 426 D CA 0.500 54.488 54.000 -0.020 0.000 0.850 426 D CB -0.515 40.272 40.800 -0.022 0.000 0.922 426 D HN 0.578 nan 8.370 nan 0.000 0.516 427 G N 0.406 109.184 108.800 -0.036 0.000 2.176 427 G HA2 -0.287 3.648 3.960 -0.041 0.000 0.253 427 G HA3 -0.287 3.648 3.960 -0.041 0.000 0.253 427 G C 0.549 175.383 174.900 -0.110 0.000 0.979 427 G CA 0.591 45.656 45.100 -0.060 0.000 0.641 427 G HN 0.788 nan 8.290 nan 0.000 0.530 428 T N -0.893 113.600 114.554 -0.101 0.000 2.849 428 T HA 0.714 5.039 4.350 -0.041 0.000 0.284 428 T C 0.212 174.820 174.700 -0.153 0.000 1.004 428 T CA -0.424 61.592 62.100 -0.139 0.000 1.021 428 T CB 2.055 70.857 68.868 -0.111 0.000 1.013 428 T HN 0.604 nan 8.240 nan 0.000 0.527 429 I N 1.690 122.144 120.570 -0.193 0.000 2.499 429 I HA 0.297 4.443 4.170 -0.041 0.000 0.288 429 I C -0.581 175.436 176.117 -0.167 0.000 1.048 429 I CA -1.060 60.136 61.300 -0.173 0.000 1.062 429 I CB 1.911 39.785 38.000 -0.210 0.000 1.238 429 I HN 0.708 nan 8.210 nan 0.000 0.426 430 N N 7.026 125.651 118.700 -0.125 0.000 2.521 430 N HA 0.378 5.093 4.740 -0.041 0.000 0.236 430 N C -0.592 174.850 175.510 -0.114 0.000 1.067 430 N CA -0.439 52.539 53.050 -0.119 0.000 0.939 430 N CB 0.558 38.995 38.487 -0.084 0.000 1.201 430 N HN 0.384 nan 8.380 nan 0.000 0.511 431 L N 1.383 122.519 121.223 -0.146 0.000 2.482 431 L HA 0.138 4.453 4.340 -0.041 0.000 0.273 431 L C 0.748 177.569 176.870 -0.081 0.000 1.228 431 L CA 0.095 54.863 54.840 -0.120 0.000 0.827 431 L CB 0.247 42.213 42.059 -0.155 0.000 1.099 431 L HN 0.578 nan 8.230 nan 0.000 0.494 432 N N 2.133 120.801 118.700 -0.053 0.000 2.700 432 N HA 0.334 5.049 4.740 -0.041 0.000 0.242 432 N C -1.365 174.138 175.510 -0.011 0.000 1.541 432 N CA -0.173 52.860 53.050 -0.029 0.000 0.764 432 N CB 0.311 38.783 38.487 -0.025 0.000 1.319 432 N HN 0.439 nan 8.380 nan 0.000 0.518 433 I N 0.737 121.306 120.570 -0.003 0.000 2.362 433 I HA 0.488 4.633 4.170 -0.041 0.000 0.289 433 I C 1.344 177.488 176.117 0.045 0.000 0.994 433 I CA -1.014 60.299 61.300 0.022 0.000 1.158 433 I CB 1.778 39.789 38.000 0.019 0.000 1.315 433 I HN 0.247 nan 8.210 nan 0.000 0.451 434 G N 4.070 112.906 108.800 0.060 0.000 2.667 434 G HA2 0.446 4.381 3.960 -0.041 0.000 0.250 434 G HA3 0.446 4.381 3.960 -0.041 0.000 0.250 434 G C 0.151 175.121 174.900 0.116 0.000 1.212 434 G CA -0.449 44.696 45.100 0.075 0.000 0.874 434 G HN 0.803 nan 8.290 nan 0.000 0.561 435 A N -0.579 122.325 122.820 0.140 0.000 2.540 435 A HA 0.362 4.657 4.320 -0.041 0.000 0.239 435 A C 0.022 177.833 177.584 0.379 0.000 1.061 435 A CA 0.340 52.527 52.037 0.250 0.000 0.758 435 A CB -0.633 18.506 19.000 0.230 0.000 0.991 435 A HN 1.221 nan 8.150 nan 0.000 0.502 436 W N 0.333 121.643 121.300 0.017 0.000 5.563 436 W HA -0.123 4.518 4.660 -0.032 0.000 0.396 436 W C -0.008 176.524 176.519 0.021 0.000 1.519 436 W CA 1.221 58.577 57.345 0.018 0.000 0.953 436 W CB -1.478 27.984 29.460 0.003 0.000 2.691 436 W HN 0.915 nan 8.180 nan 0.000 1.444 437 D N -1.065 119.440 120.400 0.176 0.000 2.610 437 D HA 0.879 5.494 4.640 -0.041 0.000 0.271 437 D C -0.440 175.955 176.300 0.157 0.000 1.174 437 D CA -0.006 54.106 54.000 0.186 0.000 0.949 437 D CB 1.936 42.844 40.800 0.180 0.000 1.430 437 D HN 0.029 nan 8.370 nan 0.000 0.467 438 A N 0.020 122.973 122.820 0.220 0.000 2.588 438 A HA 0.810 5.106 4.320 -0.041 0.000 0.290 438 A C -1.512 176.101 177.584 0.048 0.000 1.136 438 A CA -0.591 51.519 52.037 0.121 0.000 0.681 438 A CB 1.497 20.586 19.000 0.148 0.000 1.282 438 A HN 0.559 nan 8.150 nan 0.000 0.421 439 M N -0.802 118.775 119.600 -0.039 0.000 2.470 439 M HA 0.919 5.374 4.480 -0.041 0.000 0.285 439 M C -0.879 175.326 176.300 -0.158 0.000 1.213 439 M CA -0.404 54.845 55.300 -0.085 0.000 0.901 439 M CB 1.864 34.425 32.600 -0.065 0.000 1.718 439 M HN 2.113 nan 8.290 nan 0.000 0.469 440 A N 3.492 126.220 122.820 -0.153 0.000 2.488 440 A HA 0.866 5.161 4.320 -0.041 0.000 0.295 440 A C -1.246 176.336 177.584 -0.003 0.000 1.045 440 A CA -0.661 51.253 52.037 -0.205 0.000 0.703 440 A CB 1.051 19.815 19.000 -0.393 0.000 1.271 440 A HN 1.587 nan 8.150 nan 0.000 0.400 441 I N 0.015 120.643 120.570 0.097 0.000 2.730 441 I HA 0.936 5.082 4.170 -0.041 0.000 0.298 441 I C -0.720 175.517 176.117 0.200 0.000 1.089 441 I CA -0.925 60.416 61.300 0.068 0.000 1.041 441 I CB 2.403 40.322 38.000 -0.135 0.000 1.235 441 I HN 0.926 nan 8.210 nan 0.000 0.423 442 H N 2.041 121.186 119.070 0.124 0.000 2.980 442 H HA 0.445 4.976 4.556 -0.042 0.000 0.367 442 H C -0.019 175.388 175.328 0.132 0.000 1.206 442 H CA -0.972 55.089 56.048 0.022 0.000 1.126 442 H CB 1.393 31.076 29.762 -0.131 0.000 1.838 442 H HN 0.685 nan 8.280 nan 0.000 0.552 443 K N 0.530 121.090 120.400 0.267 0.000 2.281 443 K HA -0.135 4.160 4.320 -0.041 0.000 0.203 443 K C -0.021 176.709 176.600 0.216 0.000 1.046 443 K CA 1.588 58.029 56.287 0.255 0.000 0.938 443 K CB -0.124 32.454 32.500 0.131 0.000 0.737 443 K HN 0.425 nan 8.250 nan 0.000 0.458 444 N N 0.553 119.480 118.700 0.378 0.000 2.268 444 N HA 0.094 4.810 4.740 -0.041 0.000 0.204 444 N C -0.314 175.254 175.510 0.097 0.000 1.124 444 N CA 0.486 53.684 53.050 0.247 0.000 0.838 444 N CB 1.329 39.960 38.487 0.239 0.000 0.994 444 N HN 0.362 nan 8.380 nan 0.000 0.489 445 A N 0.305 123.038 122.820 -0.145 0.000 2.959 445 A HA 0.201 4.496 4.320 -0.041 0.000 0.280 445 A C 0.210 177.709 177.584 -0.141 0.000 0.953 445 A CA -0.460 51.449 52.037 -0.214 0.000 1.047 445 A CB 0.329 19.046 19.000 -0.473 0.000 1.147 445 A HN -0.021 nan 8.150 nan 0.000 0.489 446 K N 0.744 121.034 120.400 -0.183 0.000 2.130 446 K HA 0.669 4.965 4.320 -0.041 0.000 0.268 446 K C -0.551 175.881 176.600 -0.281 0.000 0.983 446 K CA -0.577 55.453 56.287 -0.429 0.000 0.893 446 K CB 0.834 33.028 32.500 -0.510 0.000 1.066 446 K HN 0.445 nan 8.250 nan 0.000 0.450 447 L N 4.237 125.281 121.223 -0.299 0.000 2.453 447 L HA 0.088 4.403 4.340 -0.041 0.000 0.261 447 L C 0.703 177.485 176.870 -0.146 0.000 1.179 447 L CA -0.047 54.686 54.840 -0.179 0.000 0.813 447 L CB 0.469 42.441 42.059 -0.146 0.000 1.110 447 L HN 1.067 nan 8.230 nan 0.000 0.466 448 N N 0.000 118.641 118.700 -0.098 0.000 1.763 448 N HA 0.000 4.715 4.740 -0.041 0.000 0.220 448 N CA 0.000 53.006 53.050 -0.073 0.000 0.885 448 N CB 0.000 38.450 38.487 -0.062 0.000 1.341 448 N HN 0.000 nan 8.380 nan 0.000 0.667