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 3fvp_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGNGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSQM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.104 176.117 -0.022 0.000 1.063 1 I CA 0.000 61.253 61.300 -0.078 0.000 1.566 1 I CB 0.000 37.818 38.000 -0.303 0.000 1.214 2 T N 4.117 118.656 114.554 -0.026 0.000 2.851 2 T HA 0.680 5.037 4.350 0.011 0.000 0.298 2 T C 0.114 174.807 174.700 -0.012 0.000 0.977 2 T CA 0.463 62.559 62.100 -0.005 0.000 1.126 2 T CB 1.023 69.888 68.868 -0.004 0.000 0.916 2 T HN 0.900 nan 8.240 nan 0.000 0.529 3 G N 1.387 110.194 108.800 0.013 0.000 2.428 3 G HA2 0.520 4.487 3.960 0.011 0.000 0.305 3 G HA3 0.520 4.487 3.960 0.011 0.000 0.305 3 G C -1.168 173.770 174.900 0.063 0.000 1.260 3 G CA -0.555 44.562 45.100 0.028 0.000 0.853 3 G HN 0.685 nan 8.290 nan 0.000 0.480 4 T N -0.070 114.551 114.554 0.112 0.000 2.855 4 T HA 0.615 4.971 4.350 0.011 0.000 0.281 4 T C 0.150 174.933 174.700 0.138 0.000 1.007 4 T CA -0.148 62.022 62.100 0.116 0.000 1.009 4 T CB 1.005 69.949 68.868 0.127 0.000 0.983 4 T HN 0.587 nan 8.240 nan 0.000 0.455 5 S N 3.094 118.852 115.700 0.097 0.000 2.531 5 S HA 0.515 4.991 4.470 0.011 0.000 0.279 5 S C 0.412 175.082 174.600 0.116 0.000 1.305 5 S CA -0.589 57.667 58.200 0.092 0.000 1.058 5 S CB 0.543 63.771 63.200 0.047 0.000 0.899 5 S HN 0.920 nan 8.310 nan 0.000 0.493 6 T N -0.978 113.665 114.554 0.148 0.000 2.804 6 T HA 0.724 5.080 4.350 0.011 0.000 0.290 6 T C -0.921 173.852 174.700 0.122 0.000 1.099 6 T CA -0.831 61.366 62.100 0.163 0.000 1.011 6 T CB 1.063 70.108 68.868 0.296 0.000 1.291 6 T HN 0.257 nan 8.240 nan 0.000 0.523 7 V N 0.936 120.906 119.914 0.093 0.000 2.447 7 V HA 0.717 4.844 4.120 0.011 0.000 0.292 7 V C 0.768 176.888 176.094 0.044 0.000 1.021 7 V CA -0.543 61.792 62.300 0.059 0.000 0.850 7 V CB 1.088 32.934 31.823 0.039 0.000 1.005 7 V HN 1.294 nan 8.190 nan 0.000 0.426 8 G N 2.431 111.264 108.800 0.056 0.000 2.522 8 G HA2 0.637 4.603 3.960 0.011 0.000 0.304 8 G HA3 0.637 4.603 3.960 0.011 0.000 0.304 8 G C -1.042 173.876 174.900 0.030 0.000 1.210 8 G CA -0.569 44.583 45.100 0.086 0.000 0.960 8 G HN 0.710 nan 8.290 nan 0.000 0.497 9 V N -0.473 119.466 119.914 0.041 0.000 2.841 9 V HA 0.952 5.079 4.120 0.011 0.000 0.310 9 V C 0.215 176.089 176.094 -0.367 0.000 1.090 9 V CA 0.595 62.850 62.300 -0.075 0.000 0.930 9 V CB 1.760 33.614 31.823 0.052 0.000 1.014 9 V HN 1.526 nan 8.190 nan 0.000 0.425 10 G N 5.096 113.559 108.800 -0.561 0.000 2.561 10 G HA2 0.599 4.565 3.960 0.011 0.000 0.310 10 G HA3 0.599 4.565 3.960 0.011 0.000 0.310 10 G C -1.712 172.858 174.900 -0.550 0.000 1.292 10 G CA -0.946 43.556 45.100 -0.996 0.000 0.811 10 G HN 0.728 nan 8.290 nan 0.000 0.482 11 R N -0.755 119.549 120.500 -0.326 0.000 2.670 11 R HA 0.603 4.950 4.340 0.011 0.000 0.289 11 R C 0.394 176.615 176.300 -0.131 0.000 0.965 11 R CA -0.368 55.678 56.100 -0.089 0.000 0.899 11 R CB 2.135 32.504 30.300 0.115 0.000 1.173 11 R HN 0.746 nan 8.270 nan 0.000 0.456 12 G N 0.230 108.940 108.800 -0.150 0.000 2.543 12 G HA2 0.194 4.160 3.960 0.011 0.000 0.290 12 G HA3 0.194 4.160 3.960 0.011 0.000 0.290 12 G C 0.996 175.855 174.900 -0.068 0.000 1.310 12 G CA -0.616 44.387 45.100 -0.162 0.000 1.025 12 G HN 0.336 nan 8.290 nan 0.000 0.502 13 V N -0.085 119.798 119.914 -0.052 0.000 2.380 13 V HA -0.146 3.980 4.120 0.011 0.000 0.251 13 V C 2.473 178.582 176.094 0.025 0.000 1.063 13 V CA 1.474 63.774 62.300 0.000 0.000 1.055 13 V CB -0.577 31.252 31.823 0.010 0.000 0.657 13 V HN 0.453 nan 8.190 nan 0.000 0.455 14 L N 0.006 121.242 121.223 0.023 0.000 2.611 14 L HA 0.344 4.690 4.340 0.011 0.000 0.229 14 L C 1.644 178.526 176.870 0.021 0.000 1.137 14 L CA 0.756 55.614 54.840 0.028 0.000 0.901 14 L CB -0.323 41.757 42.059 0.034 0.000 1.098 14 L HN 0.535 nan 8.230 nan 0.000 0.456 15 G N 0.437 109.246 108.800 0.016 0.000 2.157 15 G HA2 -0.234 3.733 3.960 0.011 0.000 0.239 15 G HA3 -0.234 3.733 3.960 0.011 0.000 0.239 15 G C -0.128 174.782 174.900 0.017 0.000 0.982 15 G CA 0.161 45.277 45.100 0.027 0.000 0.650 15 G HN 0.505 nan 8.290 nan 0.000 0.527 16 D N 0.270 120.661 120.400 -0.014 0.000 2.256 16 D HA 0.436 5.082 4.640 0.011 0.000 0.250 16 D C 0.265 176.530 176.300 -0.059 0.000 1.093 16 D CA -0.429 53.550 54.000 -0.034 0.000 0.882 16 D CB 1.192 41.958 40.800 -0.056 0.000 1.185 16 D HN 0.434 nan 8.370 nan 0.000 0.437 17 Q N 1.056 120.841 119.800 -0.026 0.000 2.288 17 Q HA 0.275 4.621 4.340 0.011 0.000 0.254 17 Q C -0.584 175.340 176.000 -0.127 0.000 0.932 17 Q CA -0.495 55.299 55.803 -0.015 0.000 0.902 17 Q CB 0.712 29.505 28.738 0.092 0.000 1.203 17 Q HN 0.586 nan 8.270 nan 0.000 0.415 18 K N 1.920 122.198 120.400 -0.202 0.000 2.555 18 K HA 0.455 4.781 4.320 0.011 0.000 0.279 18 K C -1.163 175.327 176.600 -0.182 0.000 0.986 18 K CA -1.081 55.043 56.287 -0.273 0.000 0.880 18 K CB 0.891 33.005 32.500 -0.643 0.000 1.474 18 K HN 0.381 nan 8.250 nan 0.000 0.433 19 N N 1.420 120.072 118.700 -0.080 0.000 2.518 19 N HA 0.438 5.184 4.740 0.011 0.000 0.283 19 N C -0.340 175.189 175.510 0.031 0.000 1.119 19 N CA -0.386 52.656 53.050 -0.013 0.000 0.983 19 N CB 0.725 39.232 38.487 0.033 0.000 1.139 19 N HN 0.593 nan 8.380 nan 0.000 0.465 20 I N -1.779 118.780 120.570 -0.019 0.000 2.730 20 I HA 0.491 4.667 4.170 0.011 0.000 0.298 20 I C -0.640 175.485 176.117 0.014 0.000 1.089 20 I CA -1.143 60.161 61.300 0.006 0.000 1.041 20 I CB 1.962 39.893 38.000 -0.116 0.000 1.235 20 I HN 0.140 nan 8.210 nan 0.000 0.423 21 N N 3.041 121.767 118.700 0.045 0.000 2.442 21 N HA 0.423 5.170 4.740 0.011 0.000 0.265 21 N C -0.319 175.258 175.510 0.112 0.000 1.138 21 N CA -0.047 53.033 53.050 0.049 0.000 0.956 21 N CB 1.103 39.578 38.487 -0.020 0.000 1.067 21 N HN 0.831 nan 8.380 nan 0.000 0.474 22 T N -1.383 113.237 114.554 0.109 0.000 2.858 22 T HA 0.598 4.955 4.350 0.011 0.000 0.285 22 T C -0.337 174.480 174.700 0.195 0.000 1.052 22 T CA -0.819 61.374 62.100 0.156 0.000 1.009 22 T CB 1.656 70.675 68.868 0.252 0.000 1.241 22 T HN 0.155 nan 8.240 nan 0.000 0.542 23 T N 1.394 116.102 114.554 0.256 0.000 2.841 23 T HA 0.458 4.814 4.350 0.011 0.000 0.285 23 T C -1.845 173.046 174.700 0.318 0.000 0.991 23 T CA -0.460 61.783 62.100 0.238 0.000 0.966 23 T CB 0.818 69.770 68.868 0.140 0.000 0.962 23 T HN 0.628 nan 8.240 nan 0.000 0.438 24 Y N 2.477 122.840 120.300 0.105 0.000 2.328 24 Y HA 0.598 5.154 4.550 0.010 0.000 0.337 24 Y C -0.003 175.888 175.900 -0.015 0.000 1.008 24 Y CA -0.501 57.545 58.100 -0.090 0.000 1.129 24 Y CB 1.168 39.478 38.460 -0.250 0.000 1.185 24 Y HN 0.579 nan 8.280 nan 0.000 0.476 25 S N 4.816 120.116 115.700 -0.666 0.000 2.387 25 S HA 0.357 4.834 4.470 0.011 0.000 0.211 25 S C 0.067 174.355 174.600 -0.521 0.000 1.055 25 S CA 0.273 58.136 58.200 -0.562 0.000 1.133 25 S CB -0.134 62.981 63.200 -0.142 0.000 1.235 25 S HN 1.042 nan 8.310 nan 0.000 0.425 26 T N 2.395 116.410 114.554 -0.899 0.000 12.724 26 T HA -0.273 4.084 4.350 0.011 0.000 0.418 26 T C 0.085 174.428 174.700 -0.595 0.000 1.446 26 T CA 2.212 63.987 62.100 -0.541 0.000 2.382 26 T CB -1.628 67.109 68.868 -0.220 0.000 2.829 26 T HN 0.690 nan 8.240 nan 0.000 0.744 27 Y N -0.333 119.739 120.300 -0.379 0.000 2.519 27 Y HA 0.604 5.160 4.550 0.010 0.000 0.324 27 Y C -0.004 175.634 175.900 -0.438 0.000 1.214 27 Y CA -1.127 56.745 58.100 -0.380 0.000 1.260 27 Y CB 0.760 38.865 38.460 -0.593 0.000 1.311 27 Y HN 0.220 nan 8.280 nan 0.000 0.505 28 Y N 0.868 121.227 120.300 0.099 0.000 2.367 28 Y HA 0.316 4.873 4.550 0.010 0.000 0.342 28 Y C -0.961 174.983 175.900 0.074 0.000 0.979 28 Y CA -0.660 57.558 58.100 0.197 0.000 1.161 28 Y CB 0.163 38.778 38.460 0.258 0.000 1.155 28 Y HN 0.386 nan 8.280 nan 0.000 0.503 29 Y N 2.356 122.852 120.300 0.326 0.000 2.420 29 Y HA 0.384 4.940 4.550 0.010 0.000 0.334 29 Y C 0.010 175.977 175.900 0.111 0.000 1.094 29 Y CA -1.131 57.102 58.100 0.223 0.000 1.126 29 Y CB 1.125 39.651 38.460 0.110 0.000 1.217 29 Y HN 0.391 nan 8.280 nan 0.000 0.462 30 L N 3.555 124.861 121.223 0.139 0.000 2.415 30 L HA 0.176 4.522 4.340 0.011 0.000 0.269 30 L C -0.318 176.418 176.870 -0.223 0.000 1.244 30 L CA 0.331 54.940 54.840 -0.386 0.000 1.113 30 L CB -0.352 41.292 42.059 -0.692 0.000 1.352 30 L HN 0.569 nan 8.230 nan 0.000 0.433 31 Q N 2.058 121.814 119.800 -0.074 0.000 2.295 31 Q HA 0.167 4.513 4.340 0.011 0.000 0.259 31 Q C -1.396 174.534 176.000 -0.117 0.000 0.966 31 Q CA -0.701 54.980 55.803 -0.204 0.000 0.763 31 Q CB 2.008 30.615 28.738 -0.217 0.000 1.283 31 Q HN 0.315 nan 8.270 nan 0.000 0.445 32 D N 3.076 123.378 120.400 -0.162 0.000 2.396 32 D HA 0.171 4.818 4.640 0.011 0.000 0.225 32 D C -0.070 176.080 176.300 -0.251 0.000 1.121 32 D CA -0.223 53.676 54.000 -0.168 0.000 0.853 32 D CB 0.850 41.486 40.800 -0.274 0.000 1.043 32 D HN 0.536 nan 8.370 nan 0.000 0.500 33 N N 1.980 120.582 118.700 -0.162 0.000 2.398 33 N HA -0.064 4.682 4.740 0.011 0.000 0.188 33 N C 1.262 176.697 175.510 -0.124 0.000 1.122 33 N CA 0.335 53.301 53.050 -0.140 0.000 0.866 33 N CB 0.434 38.878 38.487 -0.071 0.000 0.970 33 N HN 0.541 nan 8.380 nan 0.000 0.462 34 T N -2.263 112.205 114.554 -0.143 0.000 3.100 34 T HA 0.179 4.536 4.350 0.011 0.000 0.253 34 T C 0.782 175.374 174.700 -0.179 0.000 1.118 34 T CA 0.088 62.115 62.100 -0.121 0.000 1.058 34 T CB 0.294 69.105 68.868 -0.095 0.000 0.953 34 T HN -0.022 nan 8.240 nan 0.000 0.515 35 R N 0.914 121.226 120.500 -0.312 0.000 2.435 35 R HA 0.548 4.894 4.340 0.011 0.000 0.308 35 R C 1.153 177.124 176.300 -0.547 0.000 0.975 35 R CA -0.144 55.581 56.100 -0.625 0.000 0.867 35 R CB 1.356 31.067 30.300 -0.983 0.000 1.171 35 R HN 0.340 nan 8.270 nan 0.000 0.470 36 G N 2.982 111.606 108.800 -0.294 0.000 2.652 36 G HA2 -0.402 3.565 3.960 0.011 0.000 0.318 36 G HA3 -0.402 3.565 3.960 0.011 0.000 0.318 36 G C 0.333 175.199 174.900 -0.056 0.000 1.295 36 G CA 0.296 45.357 45.100 -0.065 0.000 0.999 36 G HN 0.644 nan 8.290 nan 0.000 0.548 37 N N 3.219 121.917 118.700 -0.005 0.000 2.322 37 N HA 0.413 5.159 4.740 0.011 0.000 0.216 37 N C 0.827 176.419 175.510 0.136 0.000 1.144 37 N CA 1.384 54.469 53.050 0.057 0.000 0.830 37 N CB 0.254 38.784 38.487 0.071 0.000 1.034 37 N HN 1.759 nan 8.380 nan 0.000 0.484 38 G N 0.635 109.434 108.800 -0.002 0.000 2.640 38 G HA2 -0.084 3.883 3.960 0.011 0.000 0.686 38 G HA3 -0.084 3.883 3.960 0.011 0.000 0.686 38 G C -1.166 173.672 174.900 -0.102 0.000 1.229 38 G CA -0.930 44.084 45.100 -0.143 0.000 0.796 38 G HN 0.099 nan 8.290 nan 0.000 0.654 39 I N 0.748 121.121 120.570 -0.329 0.000 2.406 39 I HA 0.616 4.792 4.170 0.011 0.000 0.290 39 I C -0.633 175.375 176.117 -0.182 0.000 0.999 39 I CA -0.709 60.518 61.300 -0.123 0.000 1.124 39 I CB 1.549 39.406 38.000 -0.239 0.000 1.289 39 I HN 0.322 nan 8.210 nan 0.000 0.441 40 F N 3.118 123.180 119.950 0.187 0.000 2.518 40 F HA 0.464 4.997 4.527 0.011 0.000 0.323 40 F C 0.156 176.055 175.800 0.166 0.000 1.129 40 F CA -0.592 57.495 58.000 0.144 0.000 0.920 40 F CB 2.223 41.303 39.000 0.133 0.000 1.160 40 F HN 0.223 nan 8.300 nan 0.000 0.440 41 T N 2.857 117.511 114.554 0.166 0.000 2.807 41 T HA 0.554 4.910 4.350 0.011 0.000 0.279 41 T C -1.210 173.544 174.700 0.090 0.000 0.993 41 T CA -0.639 61.574 62.100 0.190 0.000 0.970 41 T CB 0.789 69.702 68.868 0.075 0.000 0.950 41 T HN 0.243 nan 8.240 nan 0.000 0.441 42 Y N 0.816 121.295 120.300 0.297 0.000 2.549 42 Y HA 0.502 5.058 4.550 0.010 0.000 0.339 42 Y C 0.217 176.365 175.900 0.414 0.000 1.053 42 Y CA -1.304 56.990 58.100 0.323 0.000 1.105 42 Y CB 1.197 39.775 38.460 0.197 0.000 1.258 42 Y HN 0.465 nan 8.280 nan 0.000 0.478 43 D N 0.818 121.520 120.400 0.503 0.000 2.329 43 D HA 0.418 5.064 4.640 0.011 0.000 0.232 43 D C 0.169 176.613 176.300 0.239 0.000 1.088 43 D CA -0.129 54.089 54.000 0.364 0.000 0.835 43 D CB 1.642 42.413 40.800 -0.048 0.000 1.078 43 D HN 0.682 nan 8.370 nan 0.000 0.495 44 A N 3.926 126.894 122.820 0.247 0.000 2.218 44 A HA 0.058 4.384 4.320 0.011 0.000 0.209 44 A C 0.937 178.580 177.584 0.098 0.000 1.168 44 A CA 0.133 52.274 52.037 0.173 0.000 0.804 44 A CB -0.321 18.814 19.000 0.225 0.000 0.834 44 A HN 0.756 nan 8.150 nan 0.000 0.482 45 K N -2.481 117.949 120.400 0.050 0.000 3.069 45 K HA -0.290 4.036 4.320 0.011 0.000 0.267 45 K C -0.397 176.152 176.600 -0.085 0.000 1.082 45 K CA 0.721 56.940 56.287 -0.113 0.000 0.782 45 K CB -2.179 30.280 32.500 -0.068 0.000 1.230 45 K HN 0.575 nan 8.250 nan 0.000 0.488 46 Y N -3.314 117.067 120.300 0.135 0.000 4.929 46 Y HA -0.346 4.210 4.550 0.011 0.000 0.253 46 Y C 0.768 176.647 175.900 -0.036 0.000 0.946 46 Y CA 1.451 59.592 58.100 0.067 0.000 1.905 46 Y CB -1.880 36.620 38.460 0.065 0.000 1.400 46 Y HN 0.333 nan 8.280 nan 0.000 0.531 47 R N -0.368 120.167 120.500 0.058 0.000 2.719 47 R HA 0.670 5.016 4.340 0.011 0.000 0.233 47 R C 1.307 177.490 176.300 -0.196 0.000 1.257 47 R CA 0.215 56.287 56.100 -0.046 0.000 1.109 47 R CB 0.477 30.775 30.300 -0.004 0.000 1.447 47 R HN 0.191 nan 8.270 nan 0.000 0.537 48 T N -3.360 111.084 114.554 -0.184 0.000 3.084 48 T HA 0.041 4.398 4.350 0.011 0.000 0.270 48 T C 0.434 175.170 174.700 0.059 0.000 1.008 48 T CA -0.482 61.484 62.100 -0.223 0.000 0.900 48 T CB -0.080 68.622 68.868 -0.275 0.000 1.084 48 T HN 0.650 nan 8.240 nan 0.000 0.538 49 T N 1.573 116.146 114.554 0.032 0.000 2.832 49 T HA 0.680 5.036 4.350 0.011 0.000 0.296 49 T C -0.246 174.484 174.700 0.049 0.000 0.968 49 T CA -0.730 61.394 62.100 0.040 0.000 1.107 49 T CB 0.931 69.807 68.868 0.013 0.000 0.916 49 T HN 0.296 nan 8.240 nan 0.000 0.517 50 L N 4.392 125.624 121.223 0.014 0.000 2.354 50 L HA 0.455 4.802 4.340 0.011 0.000 0.269 50 L C -1.039 175.754 176.870 -0.127 0.000 1.005 50 L CA -2.238 52.572 54.840 -0.049 0.000 0.819 50 L CB 2.517 44.529 42.059 -0.079 0.000 1.311 50 L HN 0.565 nan 8.230 nan 0.000 0.423 51 P HA 0.160 nan 4.420 nan 0.000 0.240 51 P C 0.583 177.812 177.300 -0.120 0.000 1.190 51 P CA 0.681 63.580 63.100 -0.335 0.000 0.781 51 P CB 0.920 32.076 31.700 -0.907 0.000 0.931 52 G N 0.232 109.017 108.800 -0.025 0.000 2.484 52 G HA2 -0.149 3.817 3.960 0.011 0.000 0.225 52 G HA3 -0.149 3.817 3.960 0.011 0.000 0.225 52 G C -0.781 174.240 174.900 0.201 0.000 1.250 52 G CA -0.246 44.910 45.100 0.094 0.000 0.926 52 G HN 0.295 nan 8.290 nan 0.000 0.581 53 S N -0.048 115.795 115.700 0.239 0.000 2.475 53 S HA 0.595 5.071 4.470 0.011 0.000 0.298 53 S C 0.148 174.928 174.600 0.300 0.000 1.119 53 S CA -0.404 57.934 58.200 0.230 0.000 1.085 53 S CB 1.729 64.966 63.200 0.062 0.000 1.028 53 S HN 1.206 nan 8.310 nan 0.000 0.489 54 L N 4.303 125.646 121.223 0.201 0.000 2.540 54 L HA 0.084 4.430 4.340 0.011 0.000 0.276 54 L C -0.034 176.939 176.870 0.171 0.000 1.212 54 L CA 0.165 54.942 54.840 -0.104 0.000 0.893 54 L CB 0.050 42.041 42.059 -0.113 0.000 1.138 54 L HN 0.758 nan 8.230 nan 0.000 0.491 55 W N 7.060 128.356 121.300 -0.006 0.000 2.381 55 W HA 0.424 5.091 4.660 0.012 0.000 0.321 55 W C -0.642 175.916 176.519 0.064 0.000 1.407 55 W CA -0.324 57.054 57.345 0.055 0.000 1.274 55 W CB 0.589 30.061 29.460 0.019 0.000 1.310 55 W HN 0.742 nan 8.180 nan 0.000 0.551 56 A N 5.258 127.999 122.820 -0.133 0.000 2.331 56 A HA 0.466 4.793 4.320 0.011 0.000 0.320 56 A C -1.506 175.973 177.584 -0.175 0.000 1.138 56 A CA -0.571 51.247 52.037 -0.366 0.000 0.790 56 A CB 1.480 20.018 19.000 -0.771 0.000 1.206 56 A HN 0.611 nan 8.150 nan 0.000 0.470 57 D N 1.211 121.645 120.400 0.056 0.000 2.879 57 D HA 0.585 5.231 4.640 0.011 0.000 0.236 57 D C 0.767 177.226 176.300 0.266 0.000 1.171 57 D CA 0.169 54.228 54.000 0.100 0.000 0.868 57 D CB 1.930 42.655 40.800 -0.126 0.000 1.598 57 D HN 0.486 nan 8.370 nan 0.000 0.497 58 A N 3.009 125.965 122.820 0.227 0.000 1.969 58 A HA -0.053 4.274 4.320 0.011 0.000 0.218 58 A C 1.226 178.943 177.584 0.221 0.000 1.169 58 A CA 1.761 53.923 52.037 0.208 0.000 0.635 58 A CB -0.135 18.932 19.000 0.112 0.000 0.810 58 A HN 0.705 nan 8.150 nan 0.000 0.445 59 D N -4.366 116.064 120.400 0.050 0.000 2.527 59 D HA 0.079 4.726 4.640 0.011 0.000 0.224 59 D C 0.339 176.383 176.300 -0.426 0.000 1.217 59 D CA 0.215 54.169 54.000 -0.077 0.000 0.819 59 D CB -0.615 40.145 40.800 -0.067 0.000 1.061 59 D HN 0.127 nan 8.370 nan 0.000 0.515 60 N N 0.103 118.451 118.700 -0.587 0.000 2.850 60 N HA -0.188 4.558 4.740 0.011 0.000 0.249 60 N C -1.148 174.152 175.510 -0.350 0.000 1.060 60 N CA 0.776 53.455 53.050 -0.619 0.000 0.825 60 N CB -1.121 36.694 38.487 -1.120 0.000 1.132 60 N HN 0.541 nan 8.380 nan 0.000 0.564 61 Q N -0.529 118.989 119.800 -0.471 0.000 2.331 61 Q HA 0.442 4.788 4.340 0.011 0.000 0.267 61 Q C -0.725 175.009 176.000 -0.443 0.000 1.006 61 Q CA -0.410 55.267 55.803 -0.210 0.000 0.818 61 Q CB 0.804 29.593 28.738 0.084 0.000 1.276 61 Q HN 0.229 nan 8.270 nan 0.000 0.450 62 F N 2.041 121.744 119.950 -0.411 0.000 2.530 62 F HA 0.315 4.849 4.527 0.011 0.000 0.318 62 F C -0.134 175.424 175.800 -0.403 0.000 1.356 62 F CA -0.284 57.535 58.000 -0.302 0.000 1.135 62 F CB 0.351 39.158 39.000 -0.321 0.000 1.315 62 F HN 0.546 nan 8.300 nan 0.000 0.549 63 F N 0.403 120.421 119.950 0.113 0.000 2.678 63 F HA 0.438 4.972 4.527 0.010 0.000 0.305 63 F C 1.442 177.297 175.800 0.092 0.000 1.090 63 F CA -0.493 57.555 58.000 0.080 0.000 1.272 63 F CB -0.218 38.806 39.000 0.040 0.000 1.060 63 F HN 0.152 nan 8.300 nan 0.000 0.576 64 A N -0.172 122.802 122.820 0.256 0.000 2.386 64 A HA 0.314 4.640 4.320 0.011 0.000 0.248 64 A C 1.569 179.298 177.584 0.240 0.000 1.082 64 A CA 0.149 52.328 52.037 0.236 0.000 0.789 64 A CB 0.242 19.390 19.000 0.246 0.000 1.025 64 A HN 0.220 nan 8.150 nan 0.000 0.490 65 S N -0.245 115.590 115.700 0.225 0.000 2.387 65 S HA -0.215 4.262 4.470 0.011 0.000 0.230 65 S C 1.637 176.418 174.600 0.302 0.000 1.035 65 S CA 2.108 60.443 58.200 0.226 0.000 1.014 65 S CB -0.581 62.742 63.200 0.205 0.000 0.836 65 S HN 0.757 nan 8.310 nan 0.000 0.466 66 Y N 2.287 122.734 120.300 0.245 0.000 2.352 66 Y HA -0.128 4.428 4.550 0.011 0.000 0.292 66 Y C 1.576 177.791 175.900 0.526 0.000 1.136 66 Y CA 1.199 59.515 58.100 0.359 0.000 1.227 66 Y CB -0.168 38.427 38.460 0.225 0.000 0.991 66 Y HN 0.172 nan 8.280 nan 0.000 0.545 67 D N -0.365 120.300 120.400 0.443 0.000 2.234 67 D HA -0.059 4.587 4.640 0.011 0.000 0.205 67 D C 2.242 178.488 176.300 -0.090 0.000 0.962 67 D CA 1.019 55.172 54.000 0.255 0.000 0.855 67 D CB -0.382 40.597 40.800 0.298 0.000 0.951 67 D HN 0.440 nan 8.370 nan 0.000 0.500 68 A N 1.688 124.501 122.820 -0.012 0.000 1.883 68 A HA -0.125 4.201 4.320 0.011 0.000 0.217 68 A C -0.210 177.244 177.584 -0.216 0.000 1.186 68 A CA 1.294 53.270 52.037 -0.102 0.000 0.624 68 A CB -1.451 17.539 19.000 -0.017 0.000 0.822 68 A HN 0.189 nan 8.150 nan 0.000 0.444 69 P HA -0.051 nan 4.420 nan 0.000 0.218 69 P C 1.606 178.645 177.300 -0.435 0.000 1.149 69 P CA 1.669 64.572 63.100 -0.330 0.000 0.817 69 P CB -0.059 31.387 31.700 -0.423 0.000 0.785 70 A N -0.571 121.886 122.820 -0.605 0.000 1.897 70 A HA -0.118 4.208 4.320 0.011 0.000 0.215 70 A C 2.299 179.515 177.584 -0.614 0.000 1.181 70 A CA 1.461 53.041 52.037 -0.762 0.000 0.620 70 A CB -1.657 16.351 19.000 -1.652 0.000 0.821 70 A HN -0.007 nan 8.150 nan 0.000 0.443 71 V N 0.779 120.344 119.914 -0.581 0.000 2.252 71 V HA -0.293 3.834 4.120 0.011 0.000 0.249 71 V C 2.216 178.081 176.094 -0.382 0.000 1.056 71 V CA 2.518 64.524 62.300 -0.489 0.000 1.022 71 V CB -0.765 30.806 31.823 -0.420 0.000 0.641 71 V HN 0.503 nan 8.190 nan 0.000 0.445 72 D N -0.141 120.026 120.400 -0.388 0.000 2.149 72 D HA -0.041 4.605 4.640 0.011 0.000 0.201 72 D C 2.229 178.333 176.300 -0.326 0.000 0.972 72 D CA 1.456 55.182 54.000 -0.456 0.000 0.835 72 D CB -0.376 40.244 40.800 -0.301 0.000 0.966 72 D HN 0.412 nan 8.370 nan 0.000 0.476 73 A N 0.350 122.993 122.820 -0.296 0.000 1.908 73 A HA -0.265 4.061 4.320 0.011 0.000 0.218 73 A C 2.068 179.621 177.584 -0.051 0.000 1.181 73 A CA 2.011 53.904 52.037 -0.241 0.000 0.627 73 A CB -0.874 17.960 19.000 -0.277 0.000 0.818 73 A HN 0.292 nan 8.150 nan 0.000 0.445 74 H N -2.537 116.413 119.070 -0.200 0.000 2.299 74 H HA -0.134 4.428 4.556 0.011 0.000 0.302 74 H C 1.877 177.131 175.328 -0.123 0.000 1.078 74 H CA 2.158 58.110 56.048 -0.160 0.000 1.323 74 H CB -0.422 29.179 29.762 -0.267 0.000 1.381 74 H HN 0.563 nan 8.280 nan 0.000 0.498 75 Y N -0.422 119.720 120.300 -0.263 0.000 2.163 75 Y HA -0.252 4.304 4.550 0.010 0.000 0.288 75 Y C 1.638 177.428 175.900 -0.183 0.000 1.136 75 Y CA 1.613 59.529 58.100 -0.305 0.000 1.147 75 Y CB -0.431 37.767 38.460 -0.437 0.000 0.987 75 Y HN 0.221 nan 8.280 nan 0.000 0.509 76 Y N -0.318 120.034 120.300 0.086 0.000 2.373 76 Y HA -0.014 4.542 4.550 0.010 0.000 0.293 76 Y C 2.546 178.449 175.900 0.005 0.000 1.129 76 Y CA 0.424 58.550 58.100 0.044 0.000 1.226 76 Y CB -1.304 37.196 38.460 0.066 0.000 1.000 76 Y HN 0.251 nan 8.280 nan 0.000 0.549 77 A N 0.164 123.058 122.820 0.124 0.000 1.933 77 A HA -0.092 4.235 4.320 0.011 0.000 0.218 77 A C 2.651 180.271 177.584 0.061 0.000 1.175 77 A CA 1.697 53.807 52.037 0.121 0.000 0.628 77 A CB -1.358 17.705 19.000 0.104 0.000 0.814 77 A HN 0.441 nan 8.150 nan 0.000 0.444 78 G N -0.500 108.236 108.800 -0.106 0.000 2.418 78 G HA2 -0.118 3.849 3.960 0.011 0.000 0.217 78 G HA3 -0.118 3.849 3.960 0.011 0.000 0.217 78 G C 1.493 176.380 174.900 -0.021 0.000 1.158 78 G CA 1.249 46.263 45.100 -0.143 0.000 0.771 78 G HN 0.323 nan 8.290 nan 0.000 0.545 79 V N 1.011 120.894 119.914 -0.051 0.000 2.343 79 V HA -0.173 3.954 4.120 0.011 0.000 0.247 79 V C 3.136 179.340 176.094 0.184 0.000 1.051 79 V CA 2.312 64.664 62.300 0.086 0.000 1.036 79 V CB -0.894 31.019 31.823 0.149 0.000 0.654 79 V HN 0.385 nan 8.190 nan 0.000 0.451 80 T N -0.982 113.684 114.554 0.186 0.000 2.777 80 T HA -0.205 4.151 4.350 0.011 0.000 0.266 80 T C 1.730 176.606 174.700 0.294 0.000 1.040 80 T CA 1.837 64.069 62.100 0.221 0.000 1.141 80 T CB -0.379 68.636 68.868 0.244 0.000 0.868 80 T HN 0.562 nan 8.240 nan 0.000 0.444 81 Y N 2.508 122.897 120.300 0.149 0.000 2.081 81 Y HA -0.245 4.312 4.550 0.012 0.000 0.280 81 Y C 2.049 177.994 175.900 0.074 0.000 1.163 81 Y CA 1.771 59.939 58.100 0.113 0.000 1.135 81 Y CB -0.417 38.063 38.460 0.034 0.000 0.970 81 Y HN 0.125 nan 8.280 nan 0.000 0.498 82 D N -0.984 119.541 120.400 0.209 0.000 2.117 82 D HA -0.236 4.411 4.640 0.011 0.000 0.197 82 D C 1.929 178.144 176.300 -0.142 0.000 0.987 82 D CA 1.688 55.750 54.000 0.103 0.000 0.829 82 D CB -0.906 40.028 40.800 0.223 0.000 0.961 82 D HN 0.538 nan 8.370 nan 0.000 0.460 83 Y N 0.459 120.524 120.300 -0.391 0.000 2.097 83 Y HA -0.345 4.211 4.550 0.010 0.000 0.282 83 Y C 2.122 177.666 175.900 -0.593 0.000 1.152 83 Y CA 1.680 59.254 58.100 -0.878 0.000 1.136 83 Y CB -0.698 37.286 38.460 -0.794 0.000 0.975 83 Y HN -0.036 nan 8.280 nan 0.000 0.498 84 Y N 0.641 120.724 120.300 -0.363 0.000 2.181 84 Y HA -0.202 4.355 4.550 0.012 0.000 0.288 84 Y C 2.703 178.303 175.900 -0.501 0.000 1.146 84 Y CA 2.105 59.948 58.100 -0.428 0.000 1.164 84 Y CB -0.525 37.788 38.460 -0.245 0.000 0.982 84 Y HN 0.156 nan 8.280 nan 0.000 0.515 85 K N 0.001 120.182 120.400 -0.364 0.000 2.031 85 K HA -0.152 4.174 4.320 0.011 0.000 0.205 85 K C 1.672 178.094 176.600 -0.297 0.000 1.049 85 K CA 1.604 57.683 56.287 -0.347 0.000 0.939 85 K CB -0.066 32.199 32.500 -0.392 0.000 0.717 85 K HN 0.195 nan 8.250 nan 0.000 0.438 86 N N 0.204 118.721 118.700 -0.306 0.000 2.216 86 N HA -0.094 4.652 4.740 0.011 0.000 0.183 86 N C 1.720 177.011 175.510 -0.365 0.000 1.017 86 N CA 1.060 53.967 53.050 -0.238 0.000 0.861 86 N CB 0.062 38.491 38.487 -0.098 0.000 0.986 86 N HN 0.043 nan 8.380 nan 0.000 0.428 87 V N 0.135 119.650 119.914 -0.665 0.000 2.685 87 V HA -0.016 4.110 4.120 0.011 0.000 0.244 87 V C 1.164 176.682 176.094 -0.960 0.000 1.054 87 V CA 1.055 62.829 62.300 -0.878 0.000 1.076 87 V CB -0.207 30.785 31.823 -1.385 0.000 0.725 87 V HN 0.344 nan 8.190 nan 0.000 0.467 88 H N -0.854 117.846 119.070 -0.617 0.000 2.893 88 H HA 0.258 4.821 4.556 0.012 0.000 0.270 88 H C 0.937 176.002 175.328 -0.437 0.000 1.095 88 H CA 0.191 55.841 56.048 -0.663 0.000 1.186 88 H CB 0.197 29.219 29.762 -1.233 0.000 1.562 88 H HN 0.416 nan 8.280 nan 0.000 0.536 89 N N 1.509 120.055 118.700 -0.257 0.000 2.735 89 N HA -0.220 4.526 4.740 0.011 0.000 0.248 89 N C -0.199 175.231 175.510 -0.133 0.000 1.083 89 N CA 0.330 53.280 53.050 -0.166 0.000 0.703 89 N CB -0.893 37.529 38.487 -0.109 0.000 1.005 89 N HN 0.400 nan 8.380 nan 0.000 0.550 90 R N 0.585 120.987 120.500 -0.163 0.000 2.338 90 R HA 0.439 4.786 4.340 0.011 0.000 0.317 90 R C -0.395 175.774 176.300 -0.218 0.000 0.968 90 R CA -0.671 55.354 56.100 -0.124 0.000 0.849 90 R CB 0.591 30.856 30.300 -0.057 0.000 1.128 90 R HN 0.223 nan 8.270 nan 0.000 0.448 91 L N 4.383 125.489 121.223 -0.195 0.000 2.270 91 L HA 0.249 4.596 4.340 0.011 0.000 0.286 91 L C 0.482 177.230 176.870 -0.203 0.000 1.059 91 L CA -0.121 54.591 54.840 -0.214 0.000 0.839 91 L CB 0.945 42.952 42.059 -0.087 0.000 1.221 91 L HN 0.955 nan 8.230 nan 0.000 0.431 92 S N 1.816 117.365 115.700 -0.251 0.000 3.460 92 S HA -0.297 4.180 4.470 0.011 0.000 0.637 92 S C 0.878 175.287 174.600 -0.318 0.000 2.505 92 S CA 1.189 59.296 58.200 -0.154 0.000 2.686 92 S CB -0.383 62.751 63.200 -0.110 0.000 0.330 92 S HN 0.723 nan 8.310 nan 0.000 1.795 93 Y N 0.812 120.952 120.300 -0.266 0.000 2.373 93 Y HA 0.192 4.748 4.550 0.010 0.000 0.293 93 Y C 1.821 177.439 175.900 -0.470 0.000 1.129 93 Y CA 1.169 59.024 58.100 -0.408 0.000 1.226 93 Y CB -0.528 37.678 38.460 -0.422 0.000 1.000 93 Y HN 0.604 nan 8.280 nan 0.000 0.549 94 D N -0.518 119.414 120.400 -0.780 0.000 2.349 94 D HA 0.148 4.795 4.640 0.011 0.000 0.214 94 D C 1.832 177.938 176.300 -0.323 0.000 1.063 94 D CA 0.471 54.052 54.000 -0.698 0.000 0.847 94 D CB -0.066 40.171 40.800 -0.939 0.000 0.933 94 D HN 0.507 nan 8.370 nan 0.000 0.513 95 G N 1.105 109.740 108.800 -0.275 0.000 2.184 95 G HA2 -0.361 3.605 3.960 0.011 0.000 0.264 95 G HA3 -0.361 3.605 3.960 0.011 0.000 0.264 95 G C 0.652 175.468 174.900 -0.139 0.000 0.975 95 G CA 0.410 45.412 45.100 -0.162 0.000 0.642 95 G HN 0.526 nan 8.290 nan 0.000 0.536 96 N N 0.551 119.144 118.700 -0.177 0.000 2.433 96 N HA 0.203 4.949 4.740 0.011 0.000 0.270 96 N C 0.797 176.236 175.510 -0.117 0.000 1.354 96 N CA 0.129 53.108 53.050 -0.119 0.000 0.889 96 N CB -0.192 38.237 38.487 -0.097 0.000 1.285 96 N HN 0.193 nan 8.380 nan 0.000 0.503 97 N N -0.167 118.461 118.700 -0.121 0.000 2.747 97 N HA -0.178 4.568 4.740 0.011 0.000 0.249 97 N C -0.568 174.877 175.510 -0.108 0.000 1.107 97 N CA 0.886 53.911 53.050 -0.041 0.000 0.707 97 N CB -1.579 36.921 38.487 0.022 0.000 1.054 97 N HN 0.509 nan 8.380 nan 0.000 0.555 98 A N -0.019 122.624 122.820 -0.295 0.000 2.561 98 A HA 0.468 4.795 4.320 0.011 0.000 0.234 98 A C 1.113 178.630 177.584 -0.113 0.000 1.055 98 A CA 0.521 52.381 52.037 -0.296 0.000 0.756 98 A CB 0.220 18.793 19.000 -0.711 0.000 0.986 98 A HN 0.666 nan 8.150 nan 0.000 0.505 99 A N 2.270 125.132 122.820 0.069 0.000 2.540 99 A HA 0.405 4.731 4.320 0.011 0.000 0.239 99 A C 0.165 177.973 177.584 0.374 0.000 1.061 99 A CA 0.191 52.382 52.037 0.257 0.000 0.758 99 A CB -0.341 18.809 19.000 0.250 0.000 0.991 99 A HN 0.725 nan 8.150 nan 0.000 0.502 100 I N 3.281 124.112 120.570 0.435 0.000 2.304 100 I HA 0.281 4.457 4.170 0.011 0.000 0.291 100 I C 0.484 176.897 176.117 0.493 0.000 1.018 100 I CA 0.044 61.645 61.300 0.502 0.000 1.260 100 I CB 0.844 39.078 38.000 0.390 0.000 1.390 100 I HN 0.665 nan 8.210 nan 0.000 0.475 101 R N 4.394 125.159 120.500 0.441 0.000 2.514 101 R HA 0.697 5.043 4.340 0.011 0.000 0.301 101 R C -0.959 175.537 176.300 0.327 0.000 0.962 101 R CA -0.675 55.680 56.100 0.426 0.000 0.882 101 R CB 2.213 32.673 30.300 0.267 0.000 1.143 101 R HN 0.493 nan 8.270 nan 0.000 0.452 102 S N 0.528 116.470 115.700 0.403 0.000 2.536 102 S HA 0.448 4.925 4.470 0.011 0.000 0.287 102 S C -0.907 173.900 174.600 0.345 0.000 1.101 102 S CA -0.752 57.643 58.200 0.326 0.000 0.950 102 S CB 2.207 65.651 63.200 0.406 0.000 1.056 102 S HN 0.463 nan 8.310 nan 0.000 0.481 103 S N 1.701 117.518 115.700 0.195 0.000 2.472 103 S HA 0.743 5.219 4.470 0.011 0.000 0.303 103 S C -0.026 174.718 174.600 0.239 0.000 1.099 103 S CA -0.744 57.590 58.200 0.223 0.000 1.077 103 S CB 1.380 64.631 63.200 0.085 0.000 1.031 103 S HN 0.681 nan 8.310 nan 0.000 0.487 104 V N 0.178 120.238 119.914 0.244 0.000 3.166 104 V HA 0.659 4.786 4.120 0.011 0.000 0.317 104 V C 0.006 176.199 176.094 0.166 0.000 1.136 104 V CA -0.793 61.585 62.300 0.130 0.000 1.035 104 V CB 0.730 32.481 31.823 -0.121 0.000 1.110 104 V HN 0.988 nan 8.190 nan 0.000 0.450 105 H N -1.422 117.753 119.070 0.175 0.000 2.770 105 H HA -0.215 4.347 4.556 0.011 0.000 0.309 105 H C -0.510 174.954 175.328 0.226 0.000 1.206 105 H CA 1.205 57.351 56.048 0.164 0.000 1.147 105 H CB -1.646 28.068 29.762 -0.081 0.000 1.422 105 H HN 0.918 nan 8.280 nan 0.000 0.420 106 Y N 1.192 121.594 120.300 0.170 0.000 2.436 106 Y HA 0.320 4.877 4.550 0.011 0.000 0.336 106 Y C 1.105 177.037 175.900 0.054 0.000 1.049 106 Y CA 1.183 59.312 58.100 0.048 0.000 1.294 106 Y CB 0.597 38.992 38.460 -0.108 0.000 1.179 106 Y HN 0.529 nan 8.280 nan 0.000 0.520 107 S N 3.522 118.964 115.700 -0.429 0.000 3.443 107 S HA -0.245 4.231 4.470 0.011 0.000 0.635 107 S C -0.982 173.660 174.600 0.070 0.000 2.555 107 S CA 0.671 58.684 58.200 -0.312 0.000 2.778 107 S CB -0.646 62.203 63.200 -0.584 0.000 0.331 107 S HN 0.872 nan 8.310 nan 0.000 1.765 108 Q N 0.327 120.179 119.800 0.088 0.000 2.330 108 Q HA 0.508 4.854 4.340 0.011 0.000 0.269 108 Q C 0.611 176.699 176.000 0.147 0.000 1.022 108 Q CA -0.027 55.825 55.803 0.080 0.000 0.796 108 Q CB 1.515 30.250 28.738 -0.005 0.000 1.271 108 Q HN 1.778 nan 8.270 nan 0.000 0.450 109 G N 2.051 110.943 108.800 0.152 0.000 2.249 109 G HA2 -0.337 3.630 3.960 0.011 0.000 0.273 109 G HA3 -0.337 3.630 3.960 0.011 0.000 0.273 109 G C -0.632 174.401 174.900 0.222 0.000 1.036 109 G CA 0.228 45.422 45.100 0.157 0.000 0.824 109 G HN 0.633 nan 8.290 nan 0.000 0.504 110 Y N 1.181 121.572 120.300 0.151 0.000 2.452 110 Y HA 0.456 5.013 4.550 0.010 0.000 0.348 110 Y C 0.594 176.585 175.900 0.150 0.000 0.985 110 Y CA -1.050 57.154 58.100 0.174 0.000 1.214 110 Y CB 0.589 39.201 38.460 0.253 0.000 1.136 110 Y HN 0.124 nan 8.280 nan 0.000 0.523 111 N N 5.946 124.535 118.700 -0.184 0.000 3.052 111 N HA 0.087 4.834 4.740 0.011 0.000 0.302 111 N C -0.892 174.413 175.510 -0.342 0.000 1.332 111 N CA 0.118 53.126 53.050 -0.071 0.000 1.129 111 N CB -0.429 38.190 38.487 0.220 0.000 1.436 111 N HN 0.637 nan 8.380 nan 0.000 0.536 112 N N -0.244 118.239 118.700 -0.363 0.000 3.227 112 N HA 0.571 5.318 4.740 0.011 0.000 0.241 112 N C -1.860 173.711 175.510 0.101 0.000 1.480 112 N CA -0.393 52.529 53.050 -0.215 0.000 0.886 112 N CB 1.662 40.043 38.487 -0.177 0.000 1.406 112 N HN 0.094 nan 8.380 nan 0.000 0.514 113 A N 0.263 123.160 122.820 0.128 0.000 2.539 113 A HA 0.847 5.173 4.320 0.011 0.000 0.296 113 A C -1.670 176.030 177.584 0.193 0.000 1.073 113 A CA -0.494 51.578 52.037 0.058 0.000 0.700 113 A CB 0.902 19.869 19.000 -0.055 0.000 1.296 113 A HN 0.620 nan 8.150 nan 0.000 0.405 114 F N -1.923 117.926 119.950 -0.168 0.000 2.773 114 F HA 0.725 5.258 4.527 0.011 0.000 0.314 114 F C -1.314 174.444 175.800 -0.069 0.000 1.160 114 F CA -1.449 56.510 58.000 -0.068 0.000 0.920 114 F CB 1.070 40.018 39.000 -0.088 0.000 1.323 114 F HN 0.776 nan 8.300 nan 0.000 0.457 115 W N 4.592 125.883 121.300 -0.015 0.000 2.349 115 W HA 0.312 4.980 4.660 0.012 0.000 0.309 115 W C -0.483 176.037 176.519 0.001 0.000 1.083 115 W CA -0.629 56.653 57.345 -0.104 0.000 1.224 115 W CB 1.744 31.165 29.460 -0.064 0.000 1.256 115 W HN 0.828 nan 8.180 nan 0.000 0.461 116 N N 4.149 122.493 118.700 -0.593 0.000 2.276 116 N HA 0.130 4.876 4.740 0.011 0.000 0.212 116 N C 1.051 176.274 175.510 -0.477 0.000 1.127 116 N CA 0.591 53.461 53.050 -0.300 0.000 0.834 116 N CB 0.296 38.682 38.487 -0.168 0.000 1.014 116 N HN 0.778 nan 8.380 nan 0.000 0.491 117 G N -1.116 107.171 108.800 -0.855 0.000 2.254 117 G HA2 -0.256 3.710 3.960 0.011 0.000 0.225 117 G HA3 -0.256 3.710 3.960 0.011 0.000 0.225 117 G C 0.752 175.370 174.900 -0.470 0.000 1.003 117 G CA 0.322 45.196 45.100 -0.377 0.000 0.622 117 G HN 0.435 nan 8.290 nan 0.000 0.507 118 S N -0.447 114.640 115.700 -1.022 0.000 2.648 118 S HA 0.363 4.839 4.470 0.011 0.000 0.270 118 S C 0.221 174.201 174.600 -1.033 0.000 1.082 118 S CA 0.935 58.731 58.200 -0.674 0.000 1.116 118 S CB 0.922 63.919 63.200 -0.339 0.000 1.040 118 S HN 1.250 nan 8.310 nan 0.000 0.572 119 Q N -0.036 118.819 119.800 -1.574 0.000 2.633 119 Q HA 0.602 4.949 4.340 0.011 0.000 0.289 119 Q C -1.587 174.014 176.000 -0.666 0.000 0.940 119 Q CA -0.895 54.396 55.803 -0.853 0.000 0.785 119 Q CB 0.858 29.339 28.738 -0.428 0.000 1.467 119 Q HN 0.073 nan 8.270 nan 0.000 0.401 120 M N 1.345 120.870 119.600 -0.125 0.000 2.274 120 M HA 0.562 5.049 4.480 0.011 0.000 0.344 120 M C -0.981 175.022 176.300 -0.495 0.000 1.161 120 M CA -0.753 54.439 55.300 -0.180 0.000 1.126 120 M CB 1.659 34.294 32.600 0.060 0.000 1.522 120 M HN 0.485 nan 8.290 nan 0.000 0.461 121 V N 3.134 122.498 119.914 -0.918 0.000 2.623 121 V HA 0.436 4.562 4.120 0.011 0.000 0.304 121 V C -1.540 173.982 176.094 -0.953 0.000 1.054 121 V CA -0.790 60.911 62.300 -0.998 0.000 0.882 121 V CB 1.640 32.398 31.823 -1.775 0.000 1.002 121 V HN 0.645 nan 8.190 nan 0.000 0.424 122 Y N 1.954 122.132 120.300 -0.203 0.000 2.350 122 Y HA 0.706 5.262 4.550 0.010 0.000 0.338 122 Y C 0.885 176.850 175.900 0.110 0.000 0.961 122 Y CA -0.470 57.608 58.100 -0.036 0.000 1.100 122 Y CB 2.147 40.592 38.460 -0.024 0.000 1.179 122 Y HN 0.772 nan 8.280 nan 0.000 0.454 123 G N 1.165 110.203 108.800 0.397 0.000 2.606 123 G HA2 0.069 4.036 3.960 0.011 0.000 0.252 123 G HA3 0.069 4.036 3.960 0.011 0.000 0.252 123 G C 0.149 175.231 174.900 0.303 0.000 1.206 123 G CA -0.413 44.975 45.100 0.480 0.000 0.861 123 G HN 0.692 nan 8.290 nan 0.000 0.561 124 D N -0.123 120.467 120.400 0.315 0.000 2.349 124 D HA 0.203 4.849 4.640 0.011 0.000 0.215 124 D C 1.687 178.125 176.300 0.230 0.000 1.016 124 D CA 1.227 55.380 54.000 0.256 0.000 0.870 124 D CB 0.046 41.050 40.800 0.340 0.000 0.917 124 D HN 0.904 nan 8.370 nan 0.000 0.524 125 G N 2.078 111.020 108.800 0.238 0.000 2.880 125 G HA2 -0.246 3.721 3.960 0.011 0.000 0.617 125 G HA3 -0.246 3.721 3.960 0.011 0.000 0.617 125 G C 0.231 175.257 174.900 0.211 0.000 1.493 125 G CA 0.096 45.349 45.100 0.254 0.000 0.916 125 G HN 0.223 nan 8.290 nan 0.000 0.553 126 D N -0.676 119.837 120.400 0.189 0.000 2.339 126 D HA 0.387 5.034 4.640 0.011 0.000 0.217 126 D C 1.881 178.237 176.300 0.093 0.000 1.050 126 D CA 1.158 55.231 54.000 0.122 0.000 0.856 126 D CB -0.132 40.725 40.800 0.095 0.000 0.922 126 D HN 2.168 nan 8.370 nan 0.000 0.518 127 G N -1.178 107.687 108.800 0.109 0.000 2.225 127 G HA2 -0.382 3.585 3.960 0.011 0.000 0.254 127 G HA3 -0.382 3.585 3.960 0.011 0.000 0.254 127 G C 1.109 176.027 174.900 0.030 0.000 0.988 127 G CA 1.119 46.265 45.100 0.077 0.000 0.625 127 G HN 0.812 nan 8.290 nan 0.000 0.527 128 Q N -1.377 118.429 119.800 0.010 0.000 2.514 128 Q HA 0.377 4.723 4.340 0.011 0.000 0.208 128 Q C 2.533 178.452 176.000 -0.134 0.000 0.938 128 Q CA 1.936 57.709 55.803 -0.051 0.000 0.892 128 Q CB -0.696 28.018 28.738 -0.039 0.000 1.050 128 Q HN 0.717 nan 8.270 nan 0.000 0.595 129 T N -0.050 114.433 114.554 -0.118 0.000 2.857 129 T HA 0.255 4.611 4.350 0.011 0.000 0.266 129 T C -0.344 174.106 174.700 -0.417 0.000 1.048 129 T CA 0.984 62.920 62.100 -0.273 0.000 1.139 129 T CB -0.120 68.702 68.868 -0.076 0.000 0.874 129 T HN 0.343 nan 8.240 nan 0.000 0.455 130 F N -0.453 119.492 119.950 -0.009 0.000 2.631 130 F HA 0.528 5.061 4.527 0.010 0.000 0.308 130 F C -0.341 175.490 175.800 0.051 0.000 1.097 130 F CA -1.927 56.102 58.000 0.050 0.000 0.952 130 F CB 1.461 40.525 39.000 0.107 0.000 1.307 130 F HN -0.065 nan 8.300 nan 0.000 0.450 131 I N -0.484 120.264 120.570 0.296 0.000 3.062 131 I HA 0.675 4.851 4.170 0.011 0.000 0.318 131 I C -2.658 173.585 176.117 0.210 0.000 1.026 131 I CA -2.829 58.594 61.300 0.205 0.000 1.096 131 I CB 1.178 39.260 38.000 0.137 0.000 1.348 131 I HN 0.230 nan 8.210 nan 0.000 0.543 132 P HA 0.009 nan 4.420 nan 0.000 0.258 132 P C 0.183 177.528 177.300 0.075 0.000 1.172 132 P CA 0.254 63.414 63.100 0.099 0.000 0.762 132 P CB 0.373 32.094 31.700 0.035 0.000 0.764 133 L N 3.242 124.509 121.223 0.073 0.000 2.291 133 L HA -0.135 4.212 4.340 0.011 0.000 0.214 133 L C 2.158 179.058 176.870 0.050 0.000 1.120 133 L CA 1.683 56.564 54.840 0.068 0.000 0.799 133 L CB -1.060 41.005 42.059 0.011 0.000 0.925 133 L HN 0.361 nan 8.230 nan 0.000 0.446 134 S N -1.146 114.468 115.700 -0.142 0.000 2.547 134 S HA -0.058 4.418 4.470 0.011 0.000 0.235 134 S C 2.008 176.582 174.600 -0.045 0.000 0.980 134 S CA 0.626 58.589 58.200 -0.396 0.000 0.941 134 S CB -0.824 61.904 63.200 -0.787 0.000 0.763 134 S HN 0.401 nan 8.310 nan 0.000 0.532 135 G N 1.093 109.911 108.800 0.029 0.000 2.625 135 G HA2 0.315 4.281 3.960 0.011 0.000 0.214 135 G HA3 0.315 4.281 3.960 0.011 0.000 0.214 135 G C 0.536 175.518 174.900 0.137 0.000 1.132 135 G CA 0.165 45.342 45.100 0.127 0.000 0.782 135 G HN 0.694 nan 8.290 nan 0.000 0.538 136 G N -0.003 108.831 108.800 0.057 0.000 2.377 136 G HA2 0.421 4.388 3.960 0.011 0.000 0.316 136 G HA3 0.421 4.388 3.960 0.011 0.000 0.316 136 G C 0.727 175.510 174.900 -0.194 0.000 1.115 136 G CA -0.678 44.396 45.100 -0.043 0.000 0.952 136 G HN 0.153 nan 8.290 nan 0.000 0.441 137 I N 1.985 122.239 120.570 -0.526 0.000 2.286 137 I HA -0.168 4.009 4.170 0.011 0.000 0.248 137 I C 2.271 178.236 176.117 -0.253 0.000 1.115 137 I CA 1.777 62.653 61.300 -0.708 0.000 1.392 137 I CB 0.201 37.623 38.000 -0.964 0.000 1.065 137 I HN 0.594 nan 8.210 nan 0.000 0.418 138 D N 0.326 120.621 120.400 -0.175 0.000 2.144 138 D HA -0.170 4.476 4.640 0.011 0.000 0.200 138 D C 2.060 178.386 176.300 0.044 0.000 0.978 138 D CA 1.330 55.291 54.000 -0.067 0.000 0.833 138 D CB -0.975 39.781 40.800 -0.074 0.000 0.961 138 D HN 0.299 nan 8.370 nan 0.000 0.470 139 V N 0.681 120.624 119.914 0.047 0.000 2.307 139 V HA -0.204 3.922 4.120 0.011 0.000 0.245 139 V C 2.852 179.096 176.094 0.250 0.000 1.045 139 V CA 1.287 63.662 62.300 0.125 0.000 1.024 139 V CB -0.466 31.425 31.823 0.112 0.000 0.651 139 V HN 0.127 nan 8.190 nan 0.000 0.449 140 V N 0.442 120.494 119.914 0.231 0.000 2.287 140 V HA -0.272 3.854 4.120 0.011 0.000 0.248 140 V C 2.695 178.953 176.094 0.273 0.000 1.053 140 V CA 2.183 64.683 62.300 0.334 0.000 1.027 140 V CB -1.110 30.862 31.823 0.249 0.000 0.646 140 V HN 0.565 nan 8.190 nan 0.000 0.447 141 A N -0.907 122.017 122.820 0.174 0.000 1.969 141 A HA -0.252 4.074 4.320 0.011 0.000 0.218 141 A C 2.048 179.739 177.584 0.179 0.000 1.169 141 A CA 1.918 54.051 52.037 0.160 0.000 0.635 141 A CB -0.831 18.202 19.000 0.055 0.000 0.810 141 A HN 0.782 nan 8.150 nan 0.000 0.445 142 H N -0.107 119.011 119.070 0.079 0.000 2.319 142 H HA -0.148 4.414 4.556 0.011 0.000 0.299 142 H C 1.979 177.315 175.328 0.013 0.000 1.092 142 H CA 2.031 58.099 56.048 0.034 0.000 1.302 142 H CB 0.133 29.935 29.762 0.067 0.000 1.373 142 H HN 0.377 nan 8.280 nan 0.000 0.497 143 E N 0.351 120.758 120.200 0.346 0.000 2.051 143 E HA -0.144 4.213 4.350 0.011 0.000 0.192 143 E C 2.365 179.046 176.600 0.135 0.000 0.991 143 E CA 0.777 57.373 56.400 0.326 0.000 0.799 143 E CB -0.620 29.235 29.700 0.258 0.000 0.748 143 E HN 0.409 nan 8.360 nan 0.000 0.449 144 L N 1.243 122.532 121.223 0.111 0.000 2.131 144 L HA -0.091 4.255 4.340 0.011 0.000 0.210 144 L C 2.046 178.809 176.870 -0.177 0.000 1.092 144 L CA 1.684 56.505 54.840 -0.032 0.000 0.759 144 L CB -0.760 41.368 42.059 0.116 0.000 0.903 144 L HN 0.045 nan 8.230 nan 0.000 0.435 145 T N -1.723 112.786 114.554 -0.075 0.000 2.915 145 T HA -0.134 4.223 4.350 0.011 0.000 0.269 145 T C 1.703 176.264 174.700 -0.231 0.000 1.071 145 T CA 1.027 63.061 62.100 -0.110 0.000 1.132 145 T CB -0.359 68.526 68.868 0.027 0.000 0.878 145 T HN 0.416 nan 8.240 nan 0.000 0.479 146 H N 1.230 120.158 119.070 -0.236 0.000 2.387 146 H HA 0.045 4.608 4.556 0.011 0.000 0.299 146 H C 2.576 177.560 175.328 -0.575 0.000 1.099 146 H CA 1.397 57.271 56.048 -0.290 0.000 1.315 146 H CB -0.543 29.117 29.762 -0.170 0.000 1.380 146 H HN 0.408 nan 8.280 nan 0.000 0.513 147 A N 0.529 122.777 122.820 -0.954 0.000 1.902 147 A HA -0.110 4.216 4.320 0.011 0.000 0.217 147 A C 2.878 180.242 177.584 -0.366 0.000 1.181 147 A CA 1.571 52.866 52.037 -1.237 0.000 0.623 147 A CB -0.836 16.855 19.000 -2.180 0.000 0.818 147 A HN 0.214 nan 8.150 nan 0.000 0.443 148 V N -0.274 119.455 119.914 -0.308 0.000 2.287 148 V HA -0.260 3.866 4.120 0.011 0.000 0.248 148 V C 2.754 178.793 176.094 -0.092 0.000 1.053 148 V CA 2.571 64.753 62.300 -0.197 0.000 1.027 148 V CB -1.375 30.220 31.823 -0.380 0.000 0.646 148 V HN 0.601 nan 8.190 nan 0.000 0.447 149 T N -0.316 114.184 114.554 -0.089 0.000 2.684 149 T HA -0.211 4.146 4.350 0.011 0.000 0.267 149 T C 1.646 176.345 174.700 -0.001 0.000 1.036 149 T CA 1.809 63.898 62.100 -0.019 0.000 1.148 149 T CB -0.440 68.452 68.868 0.039 0.000 0.863 149 T HN 0.483 nan 8.240 nan 0.000 0.436 150 D N 0.027 120.416 120.400 -0.018 0.000 2.178 150 D HA -0.050 4.596 4.640 0.011 0.000 0.201 150 D C 1.464 177.712 176.300 -0.086 0.000 0.980 150 D CA 1.000 54.979 54.000 -0.035 0.000 0.842 150 D CB -0.281 40.501 40.800 -0.030 0.000 0.948 150 D HN 0.483 nan 8.370 nan 0.000 0.472 151 Y N 0.150 120.435 120.300 -0.026 0.000 2.546 151 Y HA -0.007 4.550 4.550 0.011 0.000 0.287 151 Y C 2.079 177.956 175.900 -0.037 0.000 1.158 151 Y CA 0.815 58.915 58.100 -0.001 0.000 1.307 151 Y CB 0.269 38.747 38.460 0.029 0.000 1.036 151 Y HN 0.045 nan 8.280 nan 0.000 0.532 152 T N -4.745 109.836 114.554 0.044 0.000 2.709 152 T HA 0.345 4.701 4.350 0.011 0.000 0.174 152 T C 2.112 176.793 174.700 -0.033 0.000 0.774 152 T CA 0.340 62.426 62.100 -0.023 0.000 1.309 152 T CB -0.727 68.085 68.868 -0.093 0.000 2.586 152 T HN -0.102 nan 8.240 nan 0.000 0.401 153 A N 1.069 123.868 122.820 -0.035 0.000 1.940 153 A HA 0.374 4.701 4.320 0.011 0.000 0.219 153 A C 2.201 179.789 177.584 0.006 0.000 1.176 153 A CA 1.975 54.005 52.037 -0.012 0.000 0.631 153 A CB -1.750 17.256 19.000 0.009 0.000 0.814 153 A HN 2.108 nan 8.150 nan 0.000 0.446 154 G N -1.530 107.277 108.800 0.011 0.000 2.176 154 G HA2 -0.213 3.753 3.960 0.011 0.000 0.252 154 G HA3 -0.213 3.753 3.960 0.011 0.000 0.252 154 G C 0.037 174.966 174.900 0.048 0.000 1.024 154 G CA 0.173 45.281 45.100 0.014 0.000 0.755 154 G HN 0.547 nan 8.290 nan 0.000 0.507 155 L N 0.331 121.600 121.223 0.077 0.000 2.660 155 L HA 0.109 4.455 4.340 0.011 0.000 0.272 155 L C 1.542 178.492 176.870 0.133 0.000 1.194 155 L CA -0.011 54.894 54.840 0.108 0.000 0.945 155 L CB 0.189 42.333 42.059 0.140 0.000 1.212 155 L HN 0.219 nan 8.230 nan 0.000 0.490 156 I N 3.643 124.280 120.570 0.112 0.000 2.775 156 I HA -0.199 3.978 4.170 0.011 0.000 0.290 156 I C 0.313 176.538 176.117 0.180 0.000 1.203 156 I CA 0.334 61.709 61.300 0.124 0.000 1.433 156 I CB 0.053 38.102 38.000 0.081 0.000 1.354 156 I HN 0.440 nan 8.210 nan 0.000 0.579 157 Y N 6.844 127.169 120.300 0.042 0.000 2.930 157 Y HA 0.176 4.732 4.550 0.010 0.000 0.386 157 Y C 0.095 176.021 175.900 0.044 0.000 1.185 157 Y CA -0.288 57.837 58.100 0.043 0.000 1.922 157 Y CB -0.477 37.998 38.460 0.026 0.000 2.006 157 Y HN 0.537 nan 8.280 nan 0.000 0.431 158 Q N 0.106 119.895 119.800 -0.018 0.000 2.472 158 Q HA 0.416 4.763 4.340 0.011 0.000 0.281 158 Q C -0.417 175.561 176.000 -0.036 0.000 0.997 158 Q CA -1.145 54.628 55.803 -0.050 0.000 0.828 158 Q CB 1.314 30.056 28.738 0.007 0.000 1.443 158 Q HN 0.232 nan 8.270 nan 0.000 0.390 159 N N 0.764 119.441 118.700 -0.040 0.000 1.202 159 N HA -0.291 4.455 4.740 0.011 0.000 0.108 159 N C 0.534 176.018 175.510 -0.043 0.000 0.816 159 N CA 1.582 54.607 53.050 -0.043 0.000 0.848 159 N CB -0.776 37.684 38.487 -0.046 0.000 0.972 159 N HN 0.915 nan 8.380 nan 0.000 0.645 160 E N 0.427 120.573 120.200 -0.091 0.000 2.072 160 E HA -0.105 4.252 4.350 0.011 0.000 0.191 160 E C 1.940 178.623 176.600 0.139 0.000 0.985 160 E CA 1.619 57.948 56.400 -0.119 0.000 0.801 160 E CB -0.161 29.333 29.700 -0.343 0.000 0.750 160 E HN 0.620 nan 8.360 nan 0.000 0.452 161 S N 0.335 116.095 115.700 0.101 0.000 2.382 161 S HA -0.118 4.359 4.470 0.011 0.000 0.228 161 S C 2.170 176.858 174.600 0.148 0.000 1.027 161 S CA 1.097 59.382 58.200 0.141 0.000 0.991 161 S CB -0.643 62.617 63.200 0.101 0.000 0.823 161 S HN 0.308 nan 8.310 nan 0.000 0.469 162 G N 1.258 110.106 108.800 0.080 0.000 2.403 162 G HA2 0.180 4.146 3.960 0.011 0.000 0.216 162 G HA3 0.180 4.146 3.960 0.011 0.000 0.216 162 G C 1.632 176.538 174.900 0.010 0.000 1.154 162 G CA 0.601 45.697 45.100 -0.006 0.000 0.784 162 G HN 0.763 nan 8.290 nan 0.000 0.538 163 A N 0.672 123.558 122.820 0.109 0.000 1.969 163 A HA 0.107 4.433 4.320 0.011 0.000 0.218 163 A C 2.345 180.083 177.584 0.257 0.000 1.169 163 A CA 1.042 53.207 52.037 0.213 0.000 0.635 163 A CB -0.278 18.963 19.000 0.402 0.000 0.810 163 A HN 0.381 nan 8.150 nan 0.000 0.445 164 I N -0.053 120.702 120.570 0.309 0.000 2.252 164 I HA -0.233 3.943 4.170 0.011 0.000 0.245 164 I C 2.507 178.742 176.117 0.198 0.000 1.102 164 I CA 1.257 62.697 61.300 0.234 0.000 1.385 164 I CB -0.462 37.689 38.000 0.252 0.000 1.064 164 I HN 0.406 nan 8.210 nan 0.000 0.414 165 N N 1.212 120.037 118.700 0.208 0.000 2.036 165 N HA -0.255 4.491 4.740 0.011 0.000 0.195 165 N C 1.777 177.414 175.510 0.210 0.000 1.037 165 N CA 1.810 55.002 53.050 0.237 0.000 0.855 165 N CB -0.109 38.578 38.487 0.334 0.000 1.033 165 N HN 0.245 nan 8.380 nan 0.000 0.423 166 E N 0.596 120.925 120.200 0.214 0.000 2.051 166 E HA -0.092 4.265 4.350 0.011 0.000 0.192 166 E C 1.895 178.555 176.600 0.099 0.000 0.991 166 E CA 1.148 57.652 56.400 0.173 0.000 0.799 166 E CB -0.576 29.172 29.700 0.079 0.000 0.748 166 E HN 0.501 nan 8.360 nan 0.000 0.449 167 A N 1.313 124.197 122.820 0.108 0.000 1.933 167 A HA -0.149 4.177 4.320 0.011 0.000 0.218 167 A C 2.202 179.814 177.584 0.047 0.000 1.175 167 A CA 0.960 53.042 52.037 0.076 0.000 0.628 167 A CB -0.429 18.608 19.000 0.061 0.000 0.814 167 A HN 0.150 nan 8.150 nan 0.000 0.444 168 I N 0.082 120.713 120.570 0.102 0.000 2.208 168 I HA -0.184 3.992 4.170 0.011 0.000 0.245 168 I C 2.570 178.748 176.117 0.102 0.000 1.097 168 I CA 1.734 63.137 61.300 0.171 0.000 1.363 168 I CB -1.415 36.739 38.000 0.257 0.000 1.051 168 I HN 0.230 nan 8.210 nan 0.000 0.413 169 S N 0.426 116.049 115.700 -0.128 0.000 2.382 169 S HA -0.161 4.315 4.470 0.011 0.000 0.228 169 S C 1.556 176.052 174.600 -0.174 0.000 1.027 169 S CA 1.198 59.155 58.200 -0.406 0.000 0.991 169 S CB -0.131 62.232 63.200 -1.394 0.000 0.823 169 S HN 0.423 nan 8.310 nan 0.000 0.469 170 D N 1.174 121.573 120.400 -0.002 0.000 2.149 170 D HA 0.047 4.694 4.640 0.011 0.000 0.201 170 D C 1.819 178.132 176.300 0.021 0.000 0.972 170 D CA 0.616 54.702 54.000 0.145 0.000 0.835 170 D CB -0.259 40.642 40.800 0.168 0.000 0.966 170 D HN 0.349 nan 8.370 nan 0.000 0.476 171 I N 0.015 120.537 120.570 -0.080 0.000 2.142 171 I HA -0.276 3.900 4.170 0.011 0.000 0.240 171 I C 1.976 177.888 176.117 -0.343 0.000 1.078 171 I CA 1.038 62.181 61.300 -0.262 0.000 1.343 171 I CB -0.211 37.497 38.000 -0.487 0.000 1.046 171 I HN -0.097 nan 8.210 nan 0.000 0.405 172 F N 0.681 120.610 119.950 -0.035 0.000 2.325 172 F HA 0.008 4.540 4.527 0.008 0.000 0.299 172 F C 2.463 178.153 175.800 -0.183 0.000 1.090 172 F CA 1.056 58.997 58.000 -0.097 0.000 1.392 172 F CB -1.183 37.843 39.000 0.042 0.000 1.053 172 F HN -0.001 nan 8.300 nan 0.000 0.521 173 G N -0.812 108.014 108.800 0.043 0.000 2.418 173 G HA2 -0.217 3.749 3.960 0.011 0.000 0.217 173 G HA3 -0.217 3.749 3.960 0.011 0.000 0.217 173 G C 1.773 176.618 174.900 -0.092 0.000 1.158 173 G CA 1.539 46.644 45.100 0.009 0.000 0.771 173 G HN 0.279 nan 8.290 nan 0.000 0.545 174 T N 1.155 115.639 114.554 -0.116 0.000 2.812 174 T HA 0.033 4.390 4.350 0.011 0.000 0.264 174 T C 2.432 177.023 174.700 -0.182 0.000 1.042 174 T CA 0.648 62.636 62.100 -0.187 0.000 1.140 174 T CB -0.166 68.559 68.868 -0.239 0.000 0.870 174 T HN 0.139 nan 8.240 nan 0.000 0.445 175 L N 0.803 121.882 121.223 -0.240 0.000 2.131 175 L HA -0.074 4.273 4.340 0.011 0.000 0.210 175 L C 2.582 179.251 176.870 -0.335 0.000 1.092 175 L CA 0.786 55.488 54.840 -0.230 0.000 0.759 175 L CB -0.622 41.324 42.059 -0.189 0.000 0.903 175 L HN 0.158 nan 8.230 nan 0.000 0.435 176 V N -0.144 119.462 119.914 -0.513 0.000 2.358 176 V HA -0.285 3.841 4.120 0.011 0.000 0.246 176 V C 2.460 178.476 176.094 -0.130 0.000 1.047 176 V CA 1.914 63.961 62.300 -0.421 0.000 1.035 176 V CB -0.427 31.180 31.823 -0.360 0.000 0.658 176 V HN 0.501 nan 8.190 nan 0.000 0.452 177 E N -0.226 119.869 120.200 -0.174 0.000 2.085 177 E HA -0.248 4.108 4.350 0.011 0.000 0.194 177 E C 2.078 178.545 176.600 -0.221 0.000 0.994 177 E CA 1.690 57.958 56.400 -0.219 0.000 0.801 177 E CB -0.192 29.327 29.700 -0.302 0.000 0.743 177 E HN 0.570 nan 8.360 nan 0.000 0.453 178 F N -0.436 119.401 119.950 -0.188 0.000 2.186 178 F HA -0.154 4.381 4.527 0.013 0.000 0.299 178 F C 2.220 178.002 175.800 -0.030 0.000 1.090 178 F CA 1.378 59.298 58.000 -0.134 0.000 1.307 178 F CB -0.543 38.350 39.000 -0.180 0.000 1.019 178 F HN 0.177 nan 8.300 nan 0.000 0.489 179 Y N 0.563 120.896 120.300 0.056 0.000 2.165 179 Y HA -0.256 4.298 4.550 0.008 0.000 0.286 179 Y C 2.299 178.223 175.900 0.040 0.000 1.155 179 Y CA 1.430 59.572 58.100 0.069 0.000 1.164 179 Y CB -0.652 37.867 38.460 0.098 0.000 0.978 179 Y HN -0.018 nan 8.280 nan 0.000 0.513 180 A N -0.116 122.716 122.820 0.021 0.000 2.014 180 A HA -0.089 4.237 4.320 0.011 0.000 0.218 180 A C 1.240 178.782 177.584 -0.069 0.000 1.163 180 A CA 1.022 53.035 52.037 -0.041 0.000 0.652 180 A CB -0.554 18.470 19.000 0.040 0.000 0.808 180 A HN 0.645 nan 8.150 nan 0.000 0.449 181 N N -2.636 116.014 118.700 -0.082 0.000 2.754 181 N HA -0.172 4.574 4.740 0.011 0.000 0.248 181 N C -0.196 175.260 175.510 -0.090 0.000 1.093 181 N CA 1.459 54.457 53.050 -0.087 0.000 0.699 181 N CB -1.883 36.574 38.487 -0.051 0.000 1.016 181 N HN 0.836 nan 8.380 nan 0.000 0.552 182 K N 0.914 121.249 120.400 -0.108 0.000 2.425 182 K HA 0.590 4.917 4.320 0.011 0.000 0.259 182 K C 0.613 177.129 176.600 -0.140 0.000 0.978 182 K CA -0.048 56.186 56.287 -0.088 0.000 0.883 182 K CB 0.252 32.729 32.500 -0.037 0.000 1.110 182 K HN 0.354 nan 8.250 nan 0.000 0.436 183 N N 1.795 120.418 118.700 -0.129 0.000 2.699 183 N HA -0.111 4.636 4.740 0.011 0.000 0.256 183 N C -2.327 173.032 175.510 -0.253 0.000 0.993 183 N CA 1.000 53.965 53.050 -0.143 0.000 0.759 183 N CB -1.138 37.293 38.487 -0.095 0.000 0.906 183 N HN 0.690 nan 8.380 nan 0.000 0.541 184 P HA 0.330 nan 4.420 nan 0.000 0.277 184 P C -0.197 176.662 177.300 -0.734 0.000 1.240 184 P CA 0.171 62.787 63.100 -0.806 0.000 0.798 184 P CB 1.021 31.862 31.700 -1.432 0.000 0.979 185 D N -0.646 119.334 120.400 -0.700 0.000 2.692 185 D HA 0.254 4.900 4.640 0.011 0.000 0.303 185 D C -1.091 175.121 176.300 -0.145 0.000 1.278 185 D CA -0.621 53.248 54.000 -0.219 0.000 0.852 185 D CB -0.099 40.671 40.800 -0.050 0.000 1.375 185 D HN 0.226 nan 8.370 nan 0.000 0.453 186 W N 0.169 121.564 121.300 0.158 0.000 3.194 186 W HA 0.306 4.970 4.660 0.007 0.000 0.408 186 W C -0.119 176.424 176.519 0.041 0.000 1.072 186 W CA -0.373 57.060 57.345 0.146 0.000 1.953 186 W CB 0.517 30.076 29.460 0.165 0.000 1.091 186 W HN 0.066 nan 8.180 nan 0.000 0.699 187 E N 0.763 121.051 120.200 0.147 0.000 2.227 187 E HA 0.361 4.717 4.350 0.011 0.000 0.268 187 E C -0.159 176.458 176.600 0.028 0.000 0.990 187 E CA -0.734 55.722 56.400 0.094 0.000 0.856 187 E CB 2.229 31.976 29.700 0.079 0.000 1.159 187 E HN -0.192 nan 8.360 nan 0.000 0.401 188 I N 0.529 121.100 120.570 0.001 0.000 2.378 188 I HA 0.265 4.441 4.170 0.011 0.000 0.291 188 I C 1.150 177.226 176.117 -0.069 0.000 0.992 188 I CA -0.238 61.048 61.300 -0.023 0.000 1.154 188 I CB 0.495 38.496 38.000 0.002 0.000 1.315 188 I HN 0.806 nan 8.210 nan 0.000 0.448 189 G N 5.306 114.088 108.800 -0.029 0.000 2.143 189 G HA2 -0.255 3.711 3.960 0.011 0.000 0.249 189 G HA3 -0.255 3.711 3.960 0.011 0.000 0.249 189 G C 0.965 175.896 174.900 0.053 0.000 0.981 189 G CA 0.499 45.615 45.100 0.026 0.000 0.665 189 G HN 0.743 nan 8.290 nan 0.000 0.528 190 E N 0.796 121.002 120.200 0.009 0.000 2.209 190 E HA -0.144 4.212 4.350 0.011 0.000 0.196 190 E C 1.259 177.894 176.600 0.058 0.000 0.993 190 E CA 1.630 58.051 56.400 0.035 0.000 0.819 190 E CB -0.362 29.346 29.700 0.014 0.000 0.745 190 E HN 0.425 nan 8.360 nan 0.000 0.477 191 D N 0.751 121.178 120.400 0.045 0.000 2.317 191 D HA -0.048 4.598 4.640 0.011 0.000 0.211 191 D C 1.838 178.194 176.300 0.093 0.000 0.966 191 D CA 1.420 55.448 54.000 0.047 0.000 0.876 191 D CB 0.560 41.370 40.800 0.016 0.000 0.927 191 D HN 0.356 nan 8.370 nan 0.000 0.519 192 V N -3.020 116.991 119.914 0.161 0.000 3.502 192 V HA 0.240 4.367 4.120 0.011 0.000 0.288 192 V C 0.246 176.531 176.094 0.317 0.000 1.461 192 V CA -0.620 61.828 62.300 0.247 0.000 1.029 192 V CB -0.616 31.384 31.823 0.295 0.000 0.843 192 V HN -0.124 nan 8.190 nan 0.000 0.438 193 Y N 3.832 124.143 120.300 0.018 0.000 2.304 193 Y HA 0.461 5.018 4.550 0.011 0.000 0.328 193 Y C 1.225 176.989 175.900 -0.226 0.000 1.123 193 Y CA 0.289 58.207 58.100 -0.305 0.000 1.218 193 Y CB 0.682 38.944 38.460 -0.330 0.000 1.207 193 Y HN 0.609 nan 8.280 nan 0.000 0.495 194 T N 5.220 119.318 114.554 -0.760 0.000 2.835 194 T HA -0.126 4.231 4.350 0.011 0.000 0.469 194 T C -1.942 172.606 174.700 -0.255 0.000 0.780 194 T CA 0.111 61.865 62.100 -0.578 0.000 2.422 194 T CB -1.050 67.369 68.868 -0.748 0.000 1.640 194 T HN 0.672 nan 8.240 nan 0.000 0.525 195 P HA 0.012 nan 4.420 nan 0.000 0.222 195 P C 1.619 178.882 177.300 -0.062 0.000 1.147 195 P CA 1.408 64.469 63.100 -0.065 0.000 0.790 195 P CB -0.408 31.278 31.700 -0.024 0.000 0.780 196 G N -0.818 107.931 108.800 -0.085 0.000 2.985 196 G HA2 0.205 4.172 3.960 0.011 0.000 0.209 196 G HA3 0.205 4.172 3.960 0.011 0.000 0.209 196 G C 0.517 175.377 174.900 -0.067 0.000 1.165 196 G CA -0.053 45.009 45.100 -0.064 0.000 0.776 196 G HN 0.238 nan 8.290 nan 0.000 0.541 197 I N 1.671 122.189 120.570 -0.088 0.000 2.447 197 I HA 0.268 4.444 4.170 0.011 0.000 0.287 197 I C -0.075 176.020 176.117 -0.038 0.000 1.023 197 I CA -0.770 60.492 61.300 -0.065 0.000 1.083 197 I CB 2.271 40.217 38.000 -0.090 0.000 1.245 197 I HN 0.036 nan 8.210 nan 0.000 0.434 198 S N 3.664 119.358 115.700 -0.011 0.000 2.585 198 S HA 0.721 5.198 4.470 0.011 0.000 0.277 198 S C 0.942 175.560 174.600 0.030 0.000 1.241 198 S CA 0.249 58.453 58.200 0.007 0.000 1.041 198 S CB 1.640 64.844 63.200 0.006 0.000 0.987 198 S HN 1.198 nan 8.310 nan 0.000 0.512 199 G N 1.429 110.256 108.800 0.044 0.000 2.176 199 G HA2 -0.201 3.766 3.960 0.011 0.000 0.253 199 G HA3 -0.201 3.766 3.960 0.011 0.000 0.253 199 G C -0.265 174.709 174.900 0.122 0.000 0.979 199 G CA 0.313 45.454 45.100 0.068 0.000 0.641 199 G HN 1.131 nan 8.290 nan 0.000 0.530 200 D N -0.001 120.480 120.400 0.134 0.000 2.487 200 D HA 0.820 5.467 4.640 0.011 0.000 0.262 200 D C 0.288 176.644 176.300 0.095 0.000 1.130 200 D CA -0.134 53.995 54.000 0.215 0.000 1.038 200 D CB 1.263 42.201 40.800 0.231 0.000 1.142 200 D HN 0.379 nan 8.370 nan 0.000 0.575 201 S N -1.620 113.931 115.700 -0.247 0.000 2.615 201 S HA 0.245 4.722 4.470 0.011 0.000 0.269 201 S C 0.702 174.656 174.600 -1.076 0.000 1.161 201 S CA -0.642 57.277 58.200 -0.469 0.000 0.817 201 S CB 1.163 64.198 63.200 -0.273 0.000 1.131 201 S HN 0.306 nan 8.310 nan 0.000 0.467 202 L N 0.835 121.521 121.223 -0.894 0.000 2.027 202 L HA 0.189 4.536 4.340 0.011 0.000 0.206 202 L C 0.946 177.485 176.870 -0.551 0.000 1.074 202 L CA 1.854 56.186 54.840 -0.846 0.000 0.745 202 L CB -0.285 41.500 42.059 -0.457 0.000 0.898 202 L HN 0.517 nan 8.230 nan 0.000 0.433 203 R N -2.356 117.941 120.500 -0.339 0.000 2.739 203 R HA 0.483 4.829 4.340 0.011 0.000 0.271 203 R C -1.103 175.278 176.300 0.136 0.000 1.010 203 R CA -0.485 55.608 56.100 -0.011 0.000 0.897 203 R CB 1.979 32.308 30.300 0.049 0.000 1.236 203 R HN -0.122 nan 8.270 nan 0.000 0.466 204 S N 1.277 117.148 115.700 0.286 0.000 2.502 204 S HA 0.327 4.804 4.470 0.011 0.000 0.304 204 S C 0.663 175.307 174.600 0.073 0.000 1.097 204 S CA -0.651 57.661 58.200 0.187 0.000 1.045 204 S CB 1.231 64.523 63.200 0.155 0.000 1.019 204 S HN 0.670 nan 8.310 nan 0.000 0.481 205 M N 3.090 122.729 119.600 0.066 0.000 2.388 205 M HA -0.003 4.484 4.480 0.011 0.000 0.265 205 M C 2.206 178.350 176.300 -0.260 0.000 1.088 205 M CA 0.986 56.294 55.300 0.013 0.000 1.134 205 M CB -0.310 32.418 32.600 0.214 0.000 1.384 205 M HN 0.813 nan 8.290 nan 0.000 0.447 206 S N -0.723 114.682 115.700 -0.492 0.000 2.414 206 S HA -0.077 4.399 4.470 0.011 0.000 0.227 206 S C 0.731 174.982 174.600 -0.582 0.000 1.022 206 S CA 0.960 58.482 58.200 -1.130 0.000 0.958 206 S CB -0.056 62.455 63.200 -1.149 0.000 0.797 206 S HN 0.400 nan 8.310 nan 0.000 0.493 207 D N 1.082 121.298 120.400 -0.306 0.000 2.621 207 D HA 0.417 5.063 4.640 0.011 0.000 0.274 207 D C -2.497 173.733 176.300 -0.116 0.000 1.215 207 D CA -2.162 51.718 54.000 -0.199 0.000 0.810 207 D CB 1.255 41.944 40.800 -0.185 0.000 1.248 207 D HN -0.061 nan 8.370 nan 0.000 0.517 208 P HA -0.102 nan 4.420 nan 0.000 0.218 208 P C 1.197 178.505 177.300 0.014 0.000 1.146 208 P CA 1.125 64.235 63.100 0.017 0.000 0.813 208 P CB 0.290 32.017 31.700 0.045 0.000 0.778 209 A N 0.174 122.991 122.820 -0.006 0.000 2.121 209 A HA -0.199 4.128 4.320 0.011 0.000 0.218 209 A C 2.209 179.740 177.584 -0.088 0.000 1.154 209 A CA 1.586 53.620 52.037 -0.005 0.000 0.679 209 A CB -1.137 17.874 19.000 0.018 0.000 0.795 209 A HN 0.237 nan 8.150 nan 0.000 0.458 210 K N -1.483 118.792 120.400 -0.209 0.000 2.209 210 K HA -0.152 4.174 4.320 0.011 0.000 0.204 210 K C 0.164 176.442 176.600 -0.537 0.000 1.048 210 K CA 1.442 57.473 56.287 -0.427 0.000 0.940 210 K CB -0.265 31.862 32.500 -0.622 0.000 0.729 210 K HN 0.466 nan 8.250 nan 0.000 0.451 211 Y N -0.212 120.087 120.300 -0.001 0.000 2.734 211 Y HA 0.343 4.899 4.550 0.010 0.000 0.278 211 Y C 0.902 176.802 175.900 -0.001 0.000 1.108 211 Y CA -0.442 57.655 58.100 -0.005 0.000 1.211 211 Y CB 0.982 39.425 38.460 -0.028 0.000 1.182 211 Y HN 0.306 nan 8.280 nan 0.000 0.547 212 G N -0.394 108.455 108.800 0.082 0.000 2.176 212 G HA2 -0.239 3.728 3.960 0.011 0.000 0.253 212 G HA3 -0.239 3.728 3.960 0.011 0.000 0.253 212 G C -0.246 174.693 174.900 0.065 0.000 0.979 212 G CA 0.035 45.173 45.100 0.064 0.000 0.641 212 G HN 0.293 nan 8.290 nan 0.000 0.530 213 D N 1.397 121.846 120.400 0.082 0.000 2.198 213 D HA 0.519 5.165 4.640 0.011 0.000 0.247 213 D C -2.155 174.211 176.300 0.111 0.000 1.010 213 D CA -1.342 52.715 54.000 0.095 0.000 0.880 213 D CB 1.945 42.811 40.800 0.109 0.000 1.209 213 D HN 0.128 nan 8.370 nan 0.000 0.451 214 P HA 0.111 nan 4.420 nan 0.000 0.271 214 P C -0.217 177.201 177.300 0.198 0.000 1.218 214 P CA -0.184 63.020 63.100 0.173 0.000 0.780 214 P CB 0.831 32.640 31.700 0.182 0.000 0.901 215 D N -0.958 119.607 120.400 0.275 0.000 2.535 215 D HA 0.113 4.760 4.640 0.011 0.000 0.229 215 D C 0.026 176.649 176.300 0.539 0.000 1.238 215 D CA 0.010 54.214 54.000 0.340 0.000 0.824 215 D CB -0.299 40.719 40.800 0.363 0.000 1.045 215 D HN 0.411 nan 8.370 nan 0.000 0.500 216 H N -0.766 118.482 119.070 0.297 0.000 3.085 216 H HA 0.058 4.620 4.556 0.011 0.000 0.356 216 H C -0.851 174.609 175.328 0.220 0.000 1.178 216 H CA -0.573 55.611 56.048 0.228 0.000 1.214 216 H CB 1.201 30.958 29.762 -0.008 0.000 1.881 216 H HN -0.154 nan 8.280 nan 0.000 0.538 217 Y N 3.209 123.385 120.300 -0.206 0.000 2.315 217 Y HA -0.242 4.314 4.550 0.011 0.000 0.288 217 Y C 2.428 178.398 175.900 0.118 0.000 1.154 217 Y CA 2.434 60.549 58.100 0.026 0.000 1.229 217 Y CB 0.136 38.582 38.460 -0.023 0.000 0.980 217 Y HN 0.577 nan 8.280 nan 0.000 0.540 218 S N -0.835 115.069 115.700 0.341 0.000 2.474 218 S HA -0.121 4.356 4.470 0.011 0.000 0.235 218 S C 1.411 176.051 174.600 0.067 0.000 0.997 218 S CA 0.978 59.288 58.200 0.184 0.000 0.949 218 S CB -0.343 62.975 63.200 0.197 0.000 0.766 218 S HN 0.503 nan 8.310 nan 0.000 0.517 219 K N 1.523 121.987 120.400 0.107 0.000 2.397 219 K HA 0.152 4.479 4.320 0.011 0.000 0.202 219 K C 0.377 177.013 176.600 0.061 0.000 1.022 219 K CA -0.371 55.964 56.287 0.080 0.000 1.141 219 K CB 0.282 32.859 32.500 0.127 0.000 0.857 219 K HN 0.560 nan 8.250 nan 0.000 0.514 220 R N 0.603 121.085 120.500 -0.030 0.000 2.623 220 R HA -0.020 4.326 4.340 0.011 0.000 0.271 220 R C -0.615 175.688 176.300 0.005 0.000 1.043 220 R CA -0.290 55.786 56.100 -0.040 0.000 1.083 220 R CB 0.107 30.240 30.300 -0.279 0.000 0.974 220 R HN -0.048 nan 8.270 nan 0.000 0.436 221 Y N 2.521 122.793 120.300 -0.047 0.000 2.377 221 Y HA 0.082 4.638 4.550 0.010 0.000 0.330 221 Y C 0.498 176.357 175.900 -0.068 0.000 1.108 221 Y CA 0.543 58.621 58.100 -0.037 0.000 1.308 221 Y CB 1.194 39.654 38.460 -0.000 0.000 1.216 221 Y HN 0.845 nan 8.280 nan 0.000 0.518 222 T N 1.697 115.839 114.554 -0.687 0.000 3.231 222 T HA 0.419 4.776 4.350 0.011 0.000 0.292 222 T C 0.634 174.958 174.700 -0.627 0.000 1.001 222 T CA 0.024 61.811 62.100 -0.521 0.000 0.920 222 T CB -0.435 68.251 68.868 -0.303 0.000 1.140 222 T HN 0.754 nan 8.240 nan 0.000 0.525 223 G N 1.445 109.509 108.800 -1.228 0.000 2.494 223 G HA2 0.424 4.390 3.960 0.011 0.000 0.270 223 G HA3 0.424 4.390 3.960 0.011 0.000 0.270 223 G C 0.952 175.717 174.900 -0.225 0.000 1.423 223 G CA 0.189 44.908 45.100 -0.634 0.000 1.055 223 G HN 0.368 nan 8.290 nan 0.000 0.536 224 T N -2.677 111.904 114.554 0.045 0.000 3.023 224 T HA 0.204 4.560 4.350 0.011 0.000 0.253 224 T C 0.873 175.686 174.700 0.189 0.000 1.038 224 T CA 0.012 62.172 62.100 0.100 0.000 0.962 224 T CB -0.033 68.865 68.868 0.051 0.000 1.018 224 T HN 0.473 nan 8.240 nan 0.000 0.521 225 Q N 1.740 121.718 119.800 0.297 0.000 2.432 225 Q HA 0.226 4.572 4.340 0.011 0.000 0.264 225 Q C 0.003 176.086 176.000 0.138 0.000 1.035 225 Q CA 0.342 56.245 55.803 0.167 0.000 0.908 225 Q CB 0.107 28.894 28.738 0.082 0.000 1.280 225 Q HN 0.335 nan 8.270 nan 0.000 0.455 226 D N 1.242 121.690 120.400 0.080 0.000 2.723 226 D HA -0.244 4.402 4.640 0.011 0.000 0.236 226 D C -1.080 175.265 176.300 0.075 0.000 1.138 226 D CA 1.161 55.215 54.000 0.091 0.000 0.676 226 D CB -1.726 39.114 40.800 0.067 0.000 1.069 226 D HN 0.910 nan 8.370 nan 0.000 0.430 227 N N -1.149 117.592 118.700 0.067 0.000 2.735 227 N HA -0.177 4.570 4.740 0.011 0.000 0.248 227 N C 0.809 176.331 175.510 0.021 0.000 1.083 227 N CA 1.352 54.416 53.050 0.022 0.000 0.703 227 N CB -1.183 37.265 38.487 -0.065 0.000 1.005 227 N HN 0.938 nan 8.380 nan 0.000 0.550 228 G N -1.595 107.267 108.800 0.103 0.000 2.149 228 G HA2 0.110 4.077 3.960 0.011 0.000 0.235 228 G HA3 0.110 4.077 3.960 0.011 0.000 0.235 228 G C 0.774 175.803 174.900 0.215 0.000 1.018 228 G CA 0.459 45.633 45.100 0.123 0.000 0.728 228 G HN 1.538 nan 8.290 nan 0.000 0.508 229 G N -2.099 106.852 108.800 0.252 0.000 2.225 229 G HA2 -0.015 3.951 3.960 0.011 0.000 0.264 229 G HA3 -0.015 3.951 3.960 0.011 0.000 0.264 229 G C 1.677 176.622 174.900 0.076 0.000 1.060 229 G CA 1.445 46.650 45.100 0.175 0.000 0.833 229 G HN 2.182 nan 8.290 nan 0.000 0.498 230 V N -3.535 116.354 119.914 -0.041 0.000 2.515 230 V HA -0.057 4.070 4.120 0.011 0.000 0.250 230 V C 1.932 177.928 176.094 -0.163 0.000 1.058 230 V CA 2.471 64.666 62.300 -0.175 0.000 1.064 230 V CB -0.600 30.909 31.823 -0.524 0.000 0.675 230 V HN 0.514 nan 8.190 nan 0.000 0.461 231 H N -0.862 118.234 119.070 0.043 0.000 2.539 231 H HA 0.453 5.015 4.556 0.011 0.000 0.269 231 H C 1.627 176.994 175.328 0.065 0.000 0.980 231 H CA 0.823 56.922 56.048 0.085 0.000 1.152 231 H CB 0.242 30.049 29.762 0.074 0.000 1.407 231 H HN 0.440 nan 8.280 nan 0.000 0.564 232 I N -0.489 120.163 120.570 0.138 0.000 3.196 232 I HA -0.075 4.101 4.170 0.011 0.000 0.248 232 I C 1.395 177.601 176.117 0.148 0.000 1.105 232 I CA 0.126 61.484 61.300 0.097 0.000 1.482 232 I CB 0.104 38.097 38.000 -0.011 0.000 1.400 232 I HN 0.093 nan 8.210 nan 0.000 0.464 233 N N 1.276 120.089 118.700 0.188 0.000 2.520 233 N HA -0.110 4.637 4.740 0.011 0.000 0.185 233 N C 1.884 177.590 175.510 0.327 0.000 1.068 233 N CA 1.352 54.574 53.050 0.286 0.000 0.911 233 N CB -0.295 38.374 38.487 0.304 0.000 0.961 233 N HN 0.376 nan 8.380 nan 0.000 0.446 234 S N -0.391 115.441 115.700 0.220 0.000 2.419 234 S HA -0.099 4.377 4.470 0.011 0.000 0.235 234 S C 2.123 176.791 174.600 0.113 0.000 1.019 234 S CA 1.176 59.471 58.200 0.158 0.000 0.982 234 S CB -0.919 62.362 63.200 0.135 0.000 0.789 234 S HN 0.332 nan 8.310 nan 0.000 0.490 235 G N 1.655 110.533 108.800 0.130 0.000 2.448 235 G HA2 -0.059 3.907 3.960 0.011 0.000 0.219 235 G HA3 -0.059 3.907 3.960 0.011 0.000 0.219 235 G C 1.317 176.259 174.900 0.070 0.000 1.127 235 G CA 0.891 46.048 45.100 0.095 0.000 0.766 235 G HN 0.600 nan 8.290 nan 0.000 0.552 236 I N 0.656 121.292 120.570 0.109 0.000 2.252 236 I HA -0.093 4.083 4.170 0.011 0.000 0.245 236 I C 2.327 178.386 176.117 -0.097 0.000 1.102 236 I CA 0.505 61.854 61.300 0.081 0.000 1.385 236 I CB -0.036 38.114 38.000 0.250 0.000 1.064 236 I HN 0.057 nan 8.210 nan 0.000 0.414 237 I N 0.572 121.028 120.570 -0.190 0.000 2.406 237 I HA -0.169 4.007 4.170 0.011 0.000 0.249 237 I C 2.097 178.124 176.117 -0.150 0.000 1.122 237 I CA 1.240 62.407 61.300 -0.221 0.000 1.431 237 I CB -1.617 36.253 38.000 -0.217 0.000 1.087 237 I HN 0.269 nan 8.210 nan 0.000 0.424 238 N N 1.398 120.052 118.700 -0.077 0.000 2.166 238 N HA -0.216 4.530 4.740 0.011 0.000 0.186 238 N C 1.835 177.294 175.510 -0.084 0.000 1.019 238 N CA 1.131 54.148 53.050 -0.055 0.000 0.856 238 N CB -0.244 38.254 38.487 0.019 0.000 0.993 238 N HN 0.284 nan 8.380 nan 0.000 0.426 239 K N 1.175 121.513 120.400 -0.103 0.000 2.057 239 K HA 0.090 4.417 4.320 0.011 0.000 0.206 239 K C 1.796 178.282 176.600 -0.190 0.000 1.050 239 K CA 1.223 57.421 56.287 -0.148 0.000 0.935 239 K CB -0.492 31.906 32.500 -0.170 0.000 0.715 239 K HN 0.088 nan 8.250 nan 0.000 0.439 240 A N 0.620 123.283 122.820 -0.262 0.000 1.902 240 A HA -0.072 4.254 4.320 0.011 0.000 0.217 240 A C 2.385 179.761 177.584 -0.347 0.000 1.181 240 A CA 2.060 53.853 52.037 -0.407 0.000 0.623 240 A CB -1.119 17.388 19.000 -0.822 0.000 0.818 240 A HN 0.436 nan 8.150 nan 0.000 0.443 241 A N -1.427 121.199 122.820 -0.324 0.000 1.877 241 A HA -0.124 4.202 4.320 0.011 0.000 0.216 241 A C 2.148 179.533 177.584 -0.331 0.000 1.186 241 A CA 1.697 53.504 52.037 -0.383 0.000 0.620 241 A CB -0.911 17.787 19.000 -0.504 0.000 0.822 241 A HN 0.759 nan 8.150 nan 0.000 0.443 242 Y N 0.494 120.531 120.300 -0.438 0.000 2.128 242 Y HA -0.214 4.344 4.550 0.013 0.000 0.284 242 Y C 1.953 177.502 175.900 -0.585 0.000 1.154 242 Y CA 2.041 59.709 58.100 -0.720 0.000 1.149 242 Y CB -0.317 37.780 38.460 -0.604 0.000 0.976 242 Y HN 0.224 nan 8.280 nan 0.000 0.505 243 L N -0.576 120.396 121.223 -0.418 0.000 2.056 243 L HA -0.211 4.135 4.340 0.011 0.000 0.207 243 L C 2.450 179.102 176.870 -0.364 0.000 1.078 243 L CA 1.337 55.945 54.840 -0.387 0.000 0.749 243 L CB -0.516 41.421 42.059 -0.203 0.000 0.901 243 L HN 0.258 nan 8.230 nan 0.000 0.433 244 I N -1.018 119.381 120.570 -0.284 0.000 2.208 244 I HA -0.346 3.830 4.170 0.011 0.000 0.245 244 I C 2.813 178.790 176.117 -0.234 0.000 1.097 244 I CA 1.573 62.763 61.300 -0.183 0.000 1.363 244 I CB -0.254 37.710 38.000 -0.060 0.000 1.051 244 I HN 0.225 nan 8.210 nan 0.000 0.413 245 S N -0.237 115.254 115.700 -0.347 0.000 2.362 245 S HA -0.131 4.345 4.470 0.011 0.000 0.221 245 S C 1.915 176.267 174.600 -0.412 0.000 1.032 245 S CA 1.096 59.107 58.200 -0.315 0.000 0.973 245 S CB 0.064 63.104 63.200 -0.266 0.000 0.849 245 S HN 0.352 nan 8.310 nan 0.000 0.465 246 Q N 0.274 119.642 119.800 -0.720 0.000 2.352 246 Q HA 0.330 4.676 4.340 0.011 0.000 0.212 246 Q C 1.170 176.874 176.000 -0.493 0.000 0.888 246 Q CA 0.604 55.987 55.803 -0.700 0.000 0.934 246 Q CB 0.177 28.181 28.738 -1.223 0.000 1.093 246 Q HN 0.615 nan 8.270 nan 0.000 0.523 247 G N 0.019 108.554 108.800 -0.441 0.000 2.860 247 G HA2 0.128 4.094 3.960 0.011 0.000 0.553 247 G HA3 0.128 4.094 3.960 0.011 0.000 0.553 247 G C 0.068 174.832 174.900 -0.227 0.000 1.439 247 G CA 0.000 44.938 45.100 -0.269 0.000 0.879 247 G HN 0.729 nan 8.290 nan 0.000 0.545 248 G N -2.326 106.406 108.800 -0.114 0.000 2.368 248 G HA2 0.639 4.606 3.960 0.011 0.000 0.302 248 G HA3 0.639 4.606 3.960 0.011 0.000 0.302 248 G C -0.760 174.137 174.900 -0.004 0.000 1.329 248 G CA 0.526 45.599 45.100 -0.045 0.000 0.935 248 G HN 1.723 nan 8.290 nan 0.000 0.590 249 T N 0.338 114.906 114.554 0.023 0.000 2.786 249 T HA 0.622 4.978 4.350 0.011 0.000 0.283 249 T C -1.003 173.754 174.700 0.095 0.000 0.992 249 T CA -0.220 61.909 62.100 0.048 0.000 0.954 249 T CB 1.255 70.136 68.868 0.022 0.000 0.934 249 T HN 0.820 nan 8.240 nan 0.000 0.440 250 H N 1.898 120.966 119.070 -0.003 0.000 2.744 250 H HA 0.344 4.906 4.556 0.011 0.000 0.339 250 H C -0.778 174.604 175.328 0.091 0.000 1.004 250 H CA -0.961 55.071 56.048 -0.026 0.000 1.257 250 H CB 0.208 29.982 29.762 0.020 0.000 1.552 250 H HN 0.661 nan 8.280 nan 0.000 0.522 251 Y N 3.229 123.369 120.300 -0.266 0.000 3.225 251 Y HA -0.257 4.299 4.550 0.010 0.000 0.211 251 Y C 1.667 177.516 175.900 -0.085 0.000 1.223 251 Y CA 1.841 59.812 58.100 -0.215 0.000 1.284 251 Y CB -1.520 36.758 38.460 -0.304 0.000 1.367 251 Y HN 1.116 nan 8.280 nan 0.000 0.566 252 G N -2.277 106.550 108.800 0.046 0.000 2.179 252 G HA2 -0.258 3.708 3.960 0.011 0.000 0.260 252 G HA3 -0.258 3.708 3.960 0.011 0.000 0.260 252 G C -0.085 174.849 174.900 0.057 0.000 0.977 252 G CA -0.046 45.080 45.100 0.044 0.000 0.641 252 G HN 0.631 nan 8.290 nan 0.000 0.533 253 V N 1.892 121.858 119.914 0.086 0.000 2.383 253 V HA 0.601 4.728 4.120 0.011 0.000 0.275 253 V C 0.545 176.683 176.094 0.074 0.000 1.036 253 V CA -0.148 62.203 62.300 0.086 0.000 0.889 253 V CB 1.586 33.480 31.823 0.117 0.000 0.985 253 V HN 0.324 nan 8.190 nan 0.000 0.459 254 S N 4.083 119.810 115.700 0.044 0.000 2.525 254 S HA 0.629 5.105 4.470 0.011 0.000 0.278 254 S C -0.263 174.344 174.600 0.012 0.000 1.234 254 S CA -0.510 57.704 58.200 0.024 0.000 1.058 254 S CB 1.590 64.795 63.200 0.010 0.000 0.983 254 S HN 0.478 nan 8.310 nan 0.000 0.495 255 V N 3.554 123.462 119.914 -0.010 0.000 2.487 255 V HA 0.334 4.460 4.120 0.011 0.000 0.298 255 V C -0.247 175.810 176.094 -0.061 0.000 1.028 255 V CA -0.834 61.446 62.300 -0.034 0.000 0.860 255 V CB 1.797 33.587 31.823 -0.054 0.000 0.991 255 V HN 0.664 nan 8.190 nan 0.000 0.427 256 V N 4.397 124.278 119.914 -0.056 0.000 2.427 256 V HA 0.419 4.546 4.120 0.011 0.000 0.268 256 V C 1.163 177.197 176.094 -0.099 0.000 1.046 256 V CA 0.064 62.322 62.300 -0.070 0.000 0.970 256 V CB 1.086 32.877 31.823 -0.052 0.000 1.001 256 V HN 1.003 nan 8.190 nan 0.000 0.476 257 G N 4.307 113.028 108.800 -0.131 0.000 2.483 257 G HA2 0.411 4.378 3.960 0.011 0.000 0.248 257 G HA3 0.411 4.378 3.960 0.011 0.000 0.248 257 G C 0.583 175.403 174.900 -0.133 0.000 1.248 257 G CA -0.291 44.708 45.100 -0.168 0.000 0.838 257 G HN 0.978 nan 8.290 nan 0.000 0.566 258 I N -0.715 119.774 120.570 -0.134 0.000 4.240 258 I HA 0.548 4.725 4.170 0.011 0.000 0.331 258 I C 0.750 176.805 176.117 -0.103 0.000 1.381 258 I CA 0.037 61.264 61.300 -0.121 0.000 1.136 258 I CB -0.031 37.886 38.000 -0.139 0.000 1.137 258 I HN 0.967 nan 8.210 nan 0.000 0.411 259 G N 2.082 110.818 108.800 -0.108 0.000 2.699 259 G HA2 -0.177 3.790 3.960 0.011 0.000 0.686 259 G HA3 -0.177 3.790 3.960 0.011 0.000 0.686 259 G C 0.039 174.915 174.900 -0.041 0.000 1.301 259 G CA -0.290 44.764 45.100 -0.078 0.000 0.816 259 G HN 0.320 nan 8.290 nan 0.000 0.595 260 R N -0.060 120.420 120.500 -0.032 0.000 2.115 260 R HA 0.002 4.349 4.340 0.011 0.000 0.226 260 R C 1.826 178.153 176.300 0.045 0.000 1.100 260 R CA 1.553 57.652 56.100 -0.003 0.000 0.980 260 R CB -0.103 30.119 30.300 -0.130 0.000 0.875 260 R HN 0.577 nan 8.270 nan 0.000 0.445 261 D N 0.786 121.215 120.400 0.048 0.000 2.117 261 D HA -0.105 4.542 4.640 0.011 0.000 0.198 261 D C 1.599 177.987 176.300 0.146 0.000 0.982 261 D CA 1.252 55.309 54.000 0.094 0.000 0.828 261 D CB 0.021 40.860 40.800 0.065 0.000 0.967 261 D HN 0.162 nan 8.370 nan 0.000 0.464 262 K N 0.114 120.582 120.400 0.114 0.000 2.103 262 K HA -0.049 4.277 4.320 0.011 0.000 0.204 262 K C 2.053 178.782 176.600 0.215 0.000 1.052 262 K CA 0.166 56.556 56.287 0.173 0.000 0.945 262 K CB -0.125 32.374 32.500 -0.001 0.000 0.722 262 K HN 0.021 nan 8.250 nan 0.000 0.443 263 L N 1.195 122.504 121.223 0.144 0.000 2.013 263 L HA -0.144 4.203 4.340 0.011 0.000 0.212 263 L C 2.129 179.158 176.870 0.265 0.000 1.073 263 L CA 2.249 57.189 54.840 0.167 0.000 0.753 263 L CB -1.052 41.024 42.059 0.028 0.000 0.890 263 L HN 0.192 nan 8.230 nan 0.000 0.432 264 G N -0.979 107.976 108.800 0.258 0.000 2.418 264 G HA2 -0.263 3.703 3.960 0.011 0.000 0.217 264 G HA3 -0.263 3.703 3.960 0.011 0.000 0.217 264 G C 1.668 176.941 174.900 0.622 0.000 1.158 264 G CA 0.931 46.298 45.100 0.446 0.000 0.771 264 G HN 0.457 nan 8.290 nan 0.000 0.545 265 K N -0.170 120.523 120.400 0.489 0.000 2.057 265 K HA 0.078 4.404 4.320 0.011 0.000 0.206 265 K C 2.424 179.278 176.600 0.424 0.000 1.050 265 K CA 0.845 57.404 56.287 0.454 0.000 0.935 265 K CB -0.202 32.501 32.500 0.339 0.000 0.715 265 K HN 0.315 nan 8.250 nan 0.000 0.439 266 I N -0.035 120.790 120.570 0.425 0.000 2.202 266 I HA -0.248 3.928 4.170 0.011 0.000 0.242 266 I C 1.875 178.181 176.117 0.315 0.000 1.091 266 I CA 1.305 62.816 61.300 0.352 0.000 1.368 266 I CB -0.147 38.075 38.000 0.370 0.000 1.058 266 I HN 0.024 nan 8.210 nan 0.000 0.410 267 F N -0.567 119.544 119.950 0.268 0.000 2.325 267 F HA -0.175 4.357 4.527 0.008 0.000 0.299 267 F C 2.348 178.377 175.800 0.382 0.000 1.090 267 F CA 1.028 59.194 58.000 0.277 0.000 1.392 267 F CB -0.756 38.346 39.000 0.171 0.000 1.053 267 F HN 0.033 nan 8.300 nan 0.000 0.521 268 Y N 0.844 121.439 120.300 0.492 0.000 2.163 268 Y HA -0.207 4.350 4.550 0.011 0.000 0.288 268 Y C 2.746 178.689 175.900 0.072 0.000 1.136 268 Y CA 1.817 60.004 58.100 0.146 0.000 1.147 268 Y CB -0.377 37.914 38.460 -0.282 0.000 0.987 268 Y HN -0.081 nan 8.280 nan 0.000 0.509 269 R N 0.153 120.747 120.500 0.158 0.000 2.081 269 R HA -0.155 4.192 4.340 0.011 0.000 0.235 269 R C 2.359 178.655 176.300 -0.006 0.000 1.131 269 R CA 1.312 57.435 56.100 0.039 0.000 0.960 269 R CB -0.556 29.825 30.300 0.135 0.000 0.856 269 R HN 0.431 nan 8.270 nan 0.000 0.436 270 A N 1.086 123.941 122.820 0.057 0.000 1.883 270 A HA -0.185 4.141 4.320 0.011 0.000 0.217 270 A C 2.052 179.631 177.584 -0.009 0.000 1.186 270 A CA 1.400 53.472 52.037 0.058 0.000 0.624 270 A CB -0.704 18.224 19.000 -0.121 0.000 0.822 270 A HN 0.398 nan 8.150 nan 0.000 0.444 271 L N 0.359 121.555 121.223 -0.046 0.000 2.079 271 L HA -0.131 4.215 4.340 0.011 0.000 0.210 271 L C 2.468 179.224 176.870 -0.190 0.000 1.081 271 L CA 2.835 57.628 54.840 -0.077 0.000 0.752 271 L CB -0.507 41.517 42.059 -0.058 0.000 0.896 271 L HN 0.576 nan 8.230 nan 0.000 0.433 272 T N -5.295 109.062 114.554 -0.328 0.000 3.022 272 T HA 0.086 4.442 4.350 0.011 0.000 0.250 272 T C 1.470 176.000 174.700 -0.284 0.000 1.060 272 T CA 0.387 62.275 62.100 -0.353 0.000 1.013 272 T CB 0.132 68.672 68.868 -0.547 0.000 0.982 272 T HN 0.483 nan 8.240 nan 0.000 0.508 273 Q N -1.443 118.156 119.800 -0.336 0.000 2.179 273 Q HA 0.299 4.645 4.340 0.011 0.000 0.244 273 Q C 0.359 175.983 176.000 -0.628 0.000 0.808 273 Q CA 0.044 55.534 55.803 -0.522 0.000 0.955 273 Q CB 0.796 29.094 28.738 -0.732 0.000 1.141 273 Q HN 0.521 nan 8.270 nan 0.000 0.485 274 Y N -0.403 119.848 120.300 -0.082 0.000 2.572 274 Y HA 0.263 4.818 4.550 0.009 0.000 0.274 274 Y C 0.678 176.541 175.900 -0.062 0.000 1.135 274 Y CA -0.366 57.692 58.100 -0.071 0.000 1.230 274 Y CB 0.753 39.162 38.460 -0.085 0.000 1.293 274 Y HN -0.104 nan 8.280 nan 0.000 0.501 275 L N 1.379 122.650 121.223 0.080 0.000 2.452 275 L HA 0.302 4.649 4.340 0.011 0.000 0.267 275 L C 0.707 177.593 176.870 0.027 0.000 1.188 275 L CA 0.124 54.992 54.840 0.046 0.000 0.821 275 L CB 0.655 42.737 42.059 0.039 0.000 1.102 275 L HN 0.185 nan 8.230 nan 0.000 0.470 276 T N -2.015 112.558 114.554 0.032 0.000 2.888 276 T HA 0.420 4.776 4.350 0.011 0.000 0.288 276 T C -2.277 172.443 174.700 0.033 0.000 1.063 276 T CA -1.856 60.258 62.100 0.023 0.000 1.010 276 T CB 1.910 70.790 68.868 0.020 0.000 1.214 276 T HN 0.223 nan 8.240 nan 0.000 0.533 277 P HA -0.021 nan 4.420 nan 0.000 0.219 277 P C 1.157 178.486 177.300 0.048 0.000 1.146 277 P CA 1.316 64.439 63.100 0.039 0.000 0.808 277 P CB -0.095 31.620 31.700 0.026 0.000 0.779 278 T N -6.061 108.517 114.554 0.040 0.000 3.174 278 T HA 0.241 4.597 4.350 0.011 0.000 0.269 278 T C 0.551 175.279 174.700 0.046 0.000 1.017 278 T CA -0.376 61.748 62.100 0.040 0.000 0.899 278 T CB -0.660 68.224 68.868 0.026 0.000 1.077 278 T HN -0.193 nan 8.240 nan 0.000 0.552 279 S N 4.040 119.774 115.700 0.057 0.000 2.558 279 S HA 0.219 4.696 4.470 0.011 0.000 0.293 279 S C 0.666 175.324 174.600 0.096 0.000 1.292 279 S CA -0.454 57.784 58.200 0.064 0.000 1.063 279 S CB 0.043 63.285 63.200 0.069 0.000 0.831 279 S HN 0.866 nan 8.310 nan 0.000 0.499 280 N N 1.404 120.157 118.700 0.088 0.000 2.604 280 N HA 0.373 5.120 4.740 0.011 0.000 0.297 280 N C 0.433 176.098 175.510 0.259 0.000 1.266 280 N CA -0.837 52.289 53.050 0.127 0.000 0.961 280 N CB -0.201 38.311 38.487 0.042 0.000 1.166 280 N HN 0.279 nan 8.380 nan 0.000 0.601 281 F N -0.651 119.327 119.950 0.047 0.000 2.134 281 F HA -0.069 4.465 4.527 0.012 0.000 0.299 281 F C 2.700 178.448 175.800 -0.086 0.000 1.097 281 F CA 0.946 58.967 58.000 0.035 0.000 1.264 281 F CB -1.280 37.764 39.000 0.074 0.000 1.001 281 F HN 0.589 nan 8.300 nan 0.000 0.479 282 S N -0.475 115.257 115.700 0.053 0.000 2.382 282 S HA -0.216 4.260 4.470 0.011 0.000 0.228 282 S C 1.954 176.482 174.600 -0.120 0.000 1.027 282 S CA 1.371 59.520 58.200 -0.085 0.000 0.991 282 S CB -0.200 62.947 63.200 -0.089 0.000 0.823 282 S HN 0.492 nan 8.310 nan 0.000 0.469 283 Q N -0.049 119.715 119.800 -0.059 0.000 2.167 283 Q HA -0.028 4.318 4.340 0.011 0.000 0.202 283 Q C 2.169 178.097 176.000 -0.121 0.000 0.970 283 Q CA 1.294 57.050 55.803 -0.077 0.000 0.855 283 Q CB -0.272 28.453 28.738 -0.022 0.000 0.911 283 Q HN 0.511 nan 8.270 nan 0.000 0.438 284 L N 1.009 122.176 121.223 -0.093 0.000 2.046 284 L HA -0.190 4.157 4.340 0.011 0.000 0.208 284 L C 2.344 178.950 176.870 -0.441 0.000 1.077 284 L CA 1.782 56.526 54.840 -0.161 0.000 0.747 284 L CB -0.419 41.628 42.059 -0.019 0.000 0.896 284 L HN 0.054 nan 8.230 nan 0.000 0.432 285 R N -0.294 119.800 120.500 -0.677 0.000 2.096 285 R HA -0.218 4.129 4.340 0.011 0.000 0.240 285 R C 2.167 178.113 176.300 -0.589 0.000 1.139 285 R CA 1.756 57.197 56.100 -1.099 0.000 0.952 285 R CB -0.570 29.183 30.300 -0.912 0.000 0.854 285 R HN 0.524 nan 8.270 nan 0.000 0.436 286 A N 0.691 123.283 122.820 -0.381 0.000 1.908 286 A HA -0.152 4.174 4.320 0.011 0.000 0.218 286 A C 2.400 179.785 177.584 -0.332 0.000 1.181 286 A CA 1.924 53.785 52.037 -0.292 0.000 0.627 286 A CB -0.878 17.991 19.000 -0.218 0.000 0.818 286 A HN 0.600 nan 8.150 nan 0.000 0.445 287 A N -0.313 122.318 122.820 -0.315 0.000 1.902 287 A HA 0.175 4.501 4.320 0.011 0.000 0.217 287 A C 2.513 179.911 177.584 -0.310 0.000 1.181 287 A CA 2.120 53.968 52.037 -0.315 0.000 0.623 287 A CB -1.004 17.913 19.000 -0.137 0.000 0.818 287 A HN 1.072 nan 8.150 nan 0.000 0.443 288 A N -0.647 121.971 122.820 -0.336 0.000 1.898 288 A HA 0.026 4.353 4.320 0.011 0.000 0.216 288 A C 2.226 179.709 177.584 -0.167 0.000 1.181 288 A CA 1.719 53.582 52.037 -0.289 0.000 0.620 288 A CB -0.893 17.910 19.000 -0.329 0.000 0.819 288 A HN 0.371 nan 8.150 nan 0.000 0.442 289 V N -0.157 119.633 119.914 -0.207 0.000 2.343 289 V HA -0.268 3.858 4.120 0.011 0.000 0.247 289 V C 2.746 178.758 176.094 -0.137 0.000 1.051 289 V CA 2.366 64.589 62.300 -0.130 0.000 1.036 289 V CB -0.676 31.059 31.823 -0.147 0.000 0.654 289 V HN 0.717 nan 8.190 nan 0.000 0.451 290 Q N 0.184 119.831 119.800 -0.256 0.000 2.119 290 Q HA -0.131 4.215 4.340 0.011 0.000 0.201 290 Q C 2.306 178.200 176.000 -0.176 0.000 0.972 290 Q CA 2.069 57.691 55.803 -0.302 0.000 0.847 290 Q CB -0.352 28.003 28.738 -0.638 0.000 0.903 290 Q HN 0.601 nan 8.270 nan 0.000 0.433 291 S N 0.040 115.667 115.700 -0.123 0.000 2.356 291 S HA -0.130 4.346 4.470 0.011 0.000 0.223 291 S C 1.910 176.554 174.600 0.074 0.000 1.032 291 S CA 1.054 59.307 58.200 0.089 0.000 1.005 291 S CB -0.565 62.708 63.200 0.121 0.000 0.867 291 S HN 0.605 nan 8.310 nan 0.000 0.449 292 A N 1.033 123.905 122.820 0.087 0.000 1.969 292 A HA -0.066 4.260 4.320 0.011 0.000 0.218 292 A C 2.276 179.954 177.584 0.157 0.000 1.169 292 A CA 1.803 53.965 52.037 0.209 0.000 0.635 292 A CB -1.074 18.052 19.000 0.211 0.000 0.810 292 A HN 0.465 nan 8.150 nan 0.000 0.445 293 T N 0.311 114.900 114.554 0.057 0.000 2.777 293 T HA -0.108 4.249 4.350 0.011 0.000 0.266 293 T C 1.485 176.192 174.700 0.013 0.000 1.040 293 T CA 1.464 63.584 62.100 0.035 0.000 1.141 293 T CB -0.389 68.472 68.868 -0.010 0.000 0.868 293 T HN 0.464 nan 8.240 nan 0.000 0.444 294 D N 1.208 121.610 120.400 0.002 0.000 2.123 294 D HA -0.043 4.603 4.640 0.011 0.000 0.196 294 D C 2.050 178.293 176.300 -0.094 0.000 0.992 294 D CA 0.945 54.940 54.000 -0.009 0.000 0.833 294 D CB -0.339 40.490 40.800 0.048 0.000 0.954 294 D HN 0.319 nan 8.370 nan 0.000 0.455 295 L N -1.363 119.730 121.223 -0.217 0.000 2.162 295 L HA -0.088 4.259 4.340 0.011 0.000 0.205 295 L C 1.399 177.853 176.870 -0.692 0.000 1.086 295 L CA 0.863 55.350 54.840 -0.589 0.000 0.778 295 L CB -0.004 41.456 42.059 -0.999 0.000 0.928 295 L HN 0.058 nan 8.230 nan 0.000 0.446 296 Y N -1.164 119.159 120.300 0.038 0.000 2.448 296 Y HA 0.501 5.052 4.550 0.002 0.000 0.257 296 Y C 0.877 176.789 175.900 0.021 0.000 1.089 296 Y CA -0.155 57.963 58.100 0.030 0.000 1.245 296 Y CB 0.666 39.146 38.460 0.032 0.000 1.282 296 Y HN 0.009 nan 8.280 nan 0.000 0.529 297 G N 0.542 109.414 108.800 0.118 0.000 2.784 297 G HA2 -0.132 3.834 3.960 0.011 0.000 0.686 297 G HA3 -0.132 3.834 3.960 0.011 0.000 0.686 297 G C 0.653 175.594 174.900 0.070 0.000 1.156 297 G CA -0.168 44.977 45.100 0.074 0.000 0.757 297 G HN 0.394 nan 8.290 nan 0.000 0.642 298 S N -0.548 115.175 115.700 0.038 0.000 2.419 298 S HA -0.110 4.367 4.470 0.011 0.000 0.233 298 S C 2.146 176.763 174.600 0.028 0.000 1.016 298 S CA 2.582 60.797 58.200 0.026 0.000 0.974 298 S CB -0.311 62.894 63.200 0.008 0.000 0.786 298 S HN 2.266 nan 8.310 nan 0.000 0.492 299 T N 0.326 114.899 114.554 0.031 0.000 3.163 299 T HA 0.323 4.680 4.350 0.011 0.000 0.252 299 T C 0.649 175.366 174.700 0.030 0.000 1.056 299 T CA 0.056 62.170 62.100 0.025 0.000 0.947 299 T CB -0.417 68.462 68.868 0.019 0.000 1.016 299 T HN 0.516 nan 8.240 nan 0.000 0.554 300 S N 0.672 116.401 115.700 0.048 0.000 2.593 300 S HA 0.198 4.675 4.470 0.011 0.000 0.269 300 S C 1.304 175.913 174.600 0.015 0.000 1.334 300 S CA -0.556 57.671 58.200 0.045 0.000 1.015 300 S CB 1.370 64.628 63.200 0.097 0.000 0.912 300 S HN 0.222 nan 8.310 nan 0.000 0.541 301 Q N 0.960 120.752 119.800 -0.013 0.000 2.112 301 Q HA -0.191 4.156 4.340 0.011 0.000 0.206 301 Q C 1.640 177.612 176.000 -0.047 0.000 0.987 301 Q CA 2.350 58.132 55.803 -0.035 0.000 0.858 301 Q CB -0.621 28.083 28.738 -0.057 0.000 0.905 301 Q HN 0.889 nan 8.270 nan 0.000 0.420 302 E N -0.951 119.196 120.200 -0.089 0.000 2.077 302 E HA -0.129 4.228 4.350 0.011 0.000 0.193 302 E C 2.001 178.611 176.600 0.017 0.000 0.989 302 E CA 1.416 57.755 56.400 -0.102 0.000 0.800 302 E CB -0.310 29.204 29.700 -0.310 0.000 0.746 302 E HN 0.198 nan 8.360 nan 0.000 0.452 303 V N 1.042 120.989 119.914 0.056 0.000 2.343 303 V HA -0.297 3.830 4.120 0.011 0.000 0.247 303 V C 2.228 178.346 176.094 0.041 0.000 1.051 303 V CA 1.837 64.173 62.300 0.060 0.000 1.036 303 V CB -0.893 30.961 31.823 0.053 0.000 0.654 303 V HN 0.372 nan 8.190 nan 0.000 0.451 304 A N -0.456 122.379 122.820 0.025 0.000 1.883 304 A HA -0.238 4.088 4.320 0.011 0.000 0.217 304 A C 2.491 180.091 177.584 0.027 0.000 1.186 304 A CA 2.451 54.500 52.037 0.020 0.000 0.624 304 A CB -0.761 18.243 19.000 0.008 0.000 0.822 304 A HN 0.510 nan 8.150 nan 0.000 0.444 305 S N -0.633 115.075 115.700 0.014 0.000 2.383 305 S HA -0.101 4.376 4.470 0.011 0.000 0.227 305 S C 1.879 176.511 174.600 0.053 0.000 1.026 305 S CA 1.275 59.481 58.200 0.011 0.000 0.981 305 S CB -0.391 62.794 63.200 -0.025 0.000 0.818 305 S HN 0.343 nan 8.310 nan 0.000 0.472 306 V N 2.005 121.977 119.914 0.097 0.000 2.343 306 V HA -0.207 3.919 4.120 0.011 0.000 0.247 306 V C 2.238 178.486 176.094 0.257 0.000 1.051 306 V CA 1.652 64.076 62.300 0.207 0.000 1.036 306 V CB -0.536 31.409 31.823 0.204 0.000 0.654 306 V HN 0.434 nan 8.190 nan 0.000 0.451 307 K N -0.661 119.827 120.400 0.147 0.000 2.057 307 K HA -0.184 4.143 4.320 0.011 0.000 0.207 307 K C 2.354 179.034 176.600 0.133 0.000 1.049 307 K CA 1.230 57.594 56.287 0.129 0.000 0.931 307 K CB -0.239 32.296 32.500 0.058 0.000 0.714 307 K HN 0.360 nan 8.250 nan 0.000 0.440 308 Q N 0.243 120.096 119.800 0.088 0.000 2.084 308 Q HA -0.112 4.234 4.340 0.011 0.000 0.202 308 Q C 2.207 178.250 176.000 0.072 0.000 0.978 308 Q CA 1.644 57.489 55.803 0.069 0.000 0.844 308 Q CB -0.298 28.463 28.738 0.039 0.000 0.898 308 Q HN 0.340 nan 8.270 nan 0.000 0.426 309 A N -0.068 122.781 122.820 0.047 0.000 1.877 309 A HA -0.149 4.178 4.320 0.011 0.000 0.216 309 A C 1.927 179.455 177.584 -0.092 0.000 1.186 309 A CA 1.200 53.206 52.037 -0.052 0.000 0.620 309 A CB -0.839 18.077 19.000 -0.140 0.000 0.822 309 A HN 0.290 nan 8.150 nan 0.000 0.443 310 F N 0.486 120.451 119.950 0.024 0.000 2.186 310 F HA -0.128 4.404 4.527 0.009 0.000 0.299 310 F C 2.061 177.863 175.800 0.004 0.000 1.090 310 F CA 1.491 59.493 58.000 0.003 0.000 1.307 310 F CB -0.337 38.651 39.000 -0.020 0.000 1.019 310 F HN 0.183 nan 8.300 nan 0.000 0.489 311 D N 0.260 120.766 120.400 0.177 0.000 2.133 311 D HA -0.208 4.438 4.640 0.011 0.000 0.195 311 D C 2.326 178.706 176.300 0.132 0.000 0.997 311 D CA 1.523 55.596 54.000 0.120 0.000 0.840 311 D CB -0.602 40.258 40.800 0.100 0.000 0.947 311 D HN 0.235 nan 8.370 nan 0.000 0.452 312 A N 0.307 123.214 122.820 0.146 0.000 1.972 312 A HA -0.109 4.217 4.320 0.011 0.000 0.219 312 A C 2.128 179.914 177.584 0.337 0.000 1.169 312 A CA 1.647 53.830 52.037 0.243 0.000 0.635 312 A CB -0.409 18.743 19.000 0.254 0.000 0.810 312 A HN 0.258 nan 8.150 nan 0.000 0.446 313 V N -3.952 116.060 119.914 0.165 0.000 3.514 313 V HA 0.547 4.673 4.120 0.011 0.000 0.301 313 V C 1.173 177.048 176.094 -0.365 0.000 1.346 313 V CA 0.473 62.814 62.300 0.067 0.000 1.156 313 V CB -0.900 30.948 31.823 0.042 0.000 1.029 313 V HN 1.438 nan 8.190 nan 0.000 0.428 314 G N 0.075 108.698 108.800 -0.294 0.000 2.147 314 G HA2 -0.196 3.771 3.960 0.011 0.000 0.244 314 G HA3 -0.196 3.771 3.960 0.011 0.000 0.244 314 G C -0.034 174.777 174.900 -0.148 0.000 1.005 314 G CA 0.137 45.040 45.100 -0.329 0.000 0.713 314 G HN 0.889 nan 8.290 nan 0.000 0.515 315 V N 1.453 121.335 119.914 -0.053 0.000 2.347 315 V HA 0.524 4.651 4.120 0.011 0.000 0.280 315 V C 0.491 176.559 176.094 -0.042 0.000 1.021 315 V CA -0.614 61.632 62.300 -0.089 0.000 0.847 315 V CB 1.522 33.429 31.823 0.141 0.000 0.990 315 V HN 0.262 nan 8.190 nan 0.000 0.444 316 K N 0.000 120.330 120.400 -0.116 0.000 2.780 316 K HA 0.000 4.326 4.320 0.011 0.000 0.191 316 K CA 0.000 56.240 56.287 -0.078 0.000 0.838 316 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543