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 1dym_1_A DATA FIRST_RESID 2 DATA SEQUENCE KPGETKEVHP QLTTFRcTKR GGcKPATNFI VLDSLSHPIH RAEGLGPGGc DATA SEQUENCE GDWGNPPPKD VcPDVEScAK NcIMEGIPDY SQYGVTTNGT SLRLQHILPD DATA SEQUENCE GRVPSPRVYL LDKTKRRYEM LHLTGFEFTF DVDATKLPcG MNSALYLSEM DATA SEQUENCE HPTGAKSKYN PGGAYYGTGY cDAQcFVTPF INGLGNIEGK GSccNAMDIW DATA SEQUENCE EANSRASHVA PHTcNKKGLY LcEGEEcAFE GVcDKNGcGW NNYRVNVTDY DATA SEQUENCE YGRGEEFKVN TLKPFTVVTQ FLANRRGKLE KIHRFYVQDG KVIESFYTNK DATA SEQUENCE EGVPYTNMID DEFcEATGSR KYMELGATQG MGEALTRGMV LAMSIWWDQG DATA SEQUENCE GNMEWLDHGE AGPcAKGEGA PSNIVQVEPF PEVTYTNLRW GEIGSTY 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.440 176.600 -0.267 0.000 0.988 2 K CA 0.000 56.181 56.287 -0.177 0.000 0.838 2 K CB 0.000 32.437 32.500 -0.105 0.000 1.064 3 P HA 0.059 nan 4.420 nan 0.000 0.265 3 P C -0.164 177.024 177.300 -0.187 0.000 1.193 3 P CA 0.050 62.883 63.100 -0.444 0.000 0.765 3 P CB 0.932 32.313 31.700 -0.531 0.000 0.823 4 G N 2.129 110.868 108.800 -0.103 0.000 2.525 4 G HA2 0.073 3.933 3.960 -0.167 0.000 0.287 4 G HA3 0.073 3.933 3.960 -0.167 0.000 0.287 4 G C 0.672 175.608 174.900 0.061 0.000 1.350 4 G CA -0.298 44.804 45.100 0.004 0.000 1.039 4 G HN 0.350 nan 8.290 nan 0.000 0.513 5 E N -0.378 119.871 120.200 0.082 0.000 2.152 5 E HA -0.032 4.218 4.350 -0.167 0.000 0.192 5 E C 1.142 177.800 176.600 0.098 0.000 0.983 5 E CA 0.583 57.030 56.400 0.079 0.000 0.818 5 E CB -0.374 29.366 29.700 0.066 0.000 0.758 5 E HN 0.350 nan 8.360 nan 0.000 0.467 6 T N 3.175 117.800 114.554 0.118 0.000 2.888 6 T HA 0.057 4.307 4.350 -0.167 0.000 0.301 6 T C 0.445 175.226 174.700 0.135 0.000 1.001 6 T CA -0.091 62.078 62.100 0.116 0.000 1.147 6 T CB 0.589 69.528 68.868 0.119 0.000 0.931 6 T HN 0.104 nan 8.240 nan 0.000 0.541 7 K N 1.988 122.447 120.400 0.097 0.000 2.326 7 K HA 0.274 4.494 4.320 -0.167 0.000 0.275 7 K C -0.163 176.469 176.600 0.053 0.000 1.018 7 K CA -0.607 55.732 56.287 0.086 0.000 0.962 7 K CB 0.737 33.269 32.500 0.054 0.000 0.953 7 K HN 0.422 nan 8.250 nan 0.000 0.475 8 E N 2.785 122.982 120.200 -0.005 0.000 2.167 8 E HA 0.164 4.414 4.350 -0.167 0.000 0.284 8 E C -1.485 174.926 176.600 -0.315 0.000 1.016 8 E CA -0.719 55.560 56.400 -0.203 0.000 0.817 8 E CB 1.298 30.694 29.700 -0.506 0.000 1.080 8 E HN 0.456 nan 8.360 nan 0.000 0.397 9 V N 6.143 125.911 119.914 -0.242 0.000 2.284 9 V HA 0.218 4.238 4.120 -0.167 0.000 0.274 9 V C -0.763 175.103 176.094 -0.379 0.000 1.023 9 V CA -0.751 61.410 62.300 -0.232 0.000 0.808 9 V CB 0.404 32.185 31.823 -0.070 0.000 1.035 9 V HN 0.741 nan 8.190 nan 0.000 0.445 10 H N 4.968 123.827 119.070 -0.352 0.000 2.722 10 H HA 0.324 4.780 4.556 -0.167 0.000 0.328 10 H C -2.285 172.870 175.328 -0.289 0.000 1.067 10 H CA -1.490 54.255 56.048 -0.506 0.000 1.447 10 H CB 0.500 30.049 29.762 -0.356 0.000 1.469 10 H HN 0.421 nan 8.280 nan 0.000 0.544 11 P HA -0.035 nan 4.420 nan 0.000 0.268 11 P C -0.527 176.803 177.300 0.050 0.000 1.204 11 P CA -0.131 62.910 63.100 -0.098 0.000 0.768 11 P CB 0.589 32.201 31.700 -0.147 0.000 0.842 12 Q N 2.078 121.884 119.800 0.011 0.000 2.243 12 Q HA 0.521 4.760 4.340 -0.167 0.000 0.252 12 Q C -1.465 174.390 176.000 -0.241 0.000 0.909 12 Q CA -0.704 54.946 55.803 -0.255 0.000 0.922 12 Q CB 0.632 29.229 28.738 -0.235 0.000 1.215 12 Q HN 0.288 nan 8.270 nan 0.000 0.427 13 L N 3.054 124.081 121.223 -0.327 0.000 2.409 13 L HA 0.456 4.696 4.340 -0.167 0.000 0.272 13 L C -1.094 175.628 176.870 -0.247 0.000 0.980 13 L CA -0.033 54.689 54.840 -0.197 0.000 0.826 13 L CB 2.414 44.415 42.059 -0.097 0.000 1.268 13 L HN 0.592 nan 8.230 nan 0.000 0.407 14 T N 3.357 117.775 114.554 -0.228 0.000 2.780 14 T HA 0.589 4.839 4.350 -0.167 0.000 0.294 14 T C 0.199 174.671 174.700 -0.380 0.000 0.949 14 T CA -0.019 61.885 62.100 -0.326 0.000 1.074 14 T CB 0.650 69.320 68.868 -0.331 0.000 0.910 14 T HN 0.816 nan 8.240 nan 0.000 0.501 15 T N 0.239 114.517 114.554 -0.460 0.000 2.807 15 T HA 0.839 5.088 4.350 -0.167 0.000 0.277 15 T C -0.958 173.267 174.700 -0.792 0.000 1.006 15 T CA -0.828 61.026 62.100 -0.410 0.000 1.006 15 T CB 1.023 69.831 68.868 -0.100 0.000 1.274 15 T HN 0.313 nan 8.240 nan 0.000 0.569 16 F N -0.313 119.432 119.950 -0.341 0.000 2.588 16 F HA 0.696 5.131 4.527 -0.152 0.000 0.314 16 F C 0.103 175.531 175.800 -0.619 0.000 1.069 16 F CA -1.222 56.554 58.000 -0.372 0.000 0.931 16 F CB 2.162 41.020 39.000 -0.237 0.000 1.260 16 F HN 0.285 nan 8.300 nan 0.000 0.465 17 R N 1.533 121.852 120.500 -0.302 0.000 2.393 17 R HA 0.632 4.872 4.340 -0.167 0.000 0.315 17 R C -1.627 174.572 176.300 -0.168 0.000 0.952 17 R CA -0.534 55.329 56.100 -0.394 0.000 0.842 17 R CB 1.203 31.286 30.300 -0.362 0.000 1.163 17 R HN 0.649 nan 8.270 nan 0.000 0.450 18 c N 1.432 119.952 118.600 -0.133 0.000 2.507 18 c HA 0.816 5.286 4.570 -0.167 0.000 0.319 18 c C 0.447 174.535 174.090 -0.003 0.000 1.208 18 c CA -0.645 55.653 56.329 -0.051 0.000 1.619 18 c CB 1.752 44.238 42.510 -0.039 0.000 2.230 18 c HN 0.917 nan 8.230 nan 0.000 0.492 19 T N -1.053 113.501 114.554 -0.001 0.000 2.883 19 T HA 0.426 4.675 4.350 -0.167 0.000 0.301 19 T C 0.386 175.089 174.700 0.005 0.000 1.158 19 T CA -0.764 61.352 62.100 0.027 0.000 1.007 19 T CB 1.487 70.371 68.868 0.027 0.000 1.186 19 T HN 0.607 nan 8.240 nan 0.000 0.499 20 K N 0.205 120.613 120.400 0.013 0.000 2.057 20 K HA -0.079 4.141 4.320 -0.167 0.000 0.206 20 K C 2.339 178.931 176.600 -0.013 0.000 1.050 20 K CA 1.205 57.486 56.287 -0.010 0.000 0.935 20 K CB -0.110 32.386 32.500 -0.005 0.000 0.715 20 K HN 0.618 nan 8.250 nan 0.000 0.439 21 R N 0.352 120.851 120.500 -0.002 0.000 2.090 21 R HA -0.072 4.168 4.340 -0.167 0.000 0.228 21 R C 1.987 178.281 176.300 -0.010 0.000 1.110 21 R CA 1.555 57.652 56.100 -0.005 0.000 0.973 21 R CB -0.147 30.155 30.300 0.003 0.000 0.869 21 R HN 0.225 nan 8.270 nan 0.000 0.440 22 G N -1.074 107.720 108.800 -0.010 0.000 2.921 22 G HA2 0.376 4.235 3.960 -0.167 0.000 0.213 22 G HA3 0.376 4.235 3.960 -0.167 0.000 0.213 22 G C 0.439 175.325 174.900 -0.023 0.000 1.143 22 G CA 0.200 45.291 45.100 -0.015 0.000 0.764 22 G HN 0.691 nan 8.290 nan 0.000 0.542 23 G N -0.991 107.789 108.800 -0.033 0.000 2.642 23 G HA2 -0.222 3.638 3.960 -0.167 0.000 0.231 23 G HA3 -0.222 3.638 3.960 -0.167 0.000 0.231 23 G C -0.135 174.734 174.900 -0.052 0.000 1.338 23 G CA -0.202 44.867 45.100 -0.052 0.000 0.883 23 G HN 0.729 nan 8.290 nan 0.000 0.570 24 c N 1.101 119.654 118.600 -0.078 0.000 2.285 24 c HA 0.644 5.113 4.570 -0.167 0.000 0.335 24 c C 0.678 174.811 174.090 0.071 0.000 1.267 24 c CA -0.464 55.830 56.329 -0.060 0.000 1.762 24 c CB -0.025 42.348 42.510 -0.228 0.000 2.365 24 c HN 0.579 nan 8.230 nan 0.000 0.527 25 K N 4.959 125.427 120.400 0.112 0.000 2.206 25 K HA 0.425 4.645 4.320 -0.167 0.000 0.264 25 K C -2.436 174.219 176.600 0.092 0.000 0.967 25 K CA -1.287 55.066 56.287 0.110 0.000 0.844 25 K CB 1.431 33.932 32.500 0.003 0.000 1.099 25 K HN 0.437 nan 8.250 nan 0.000 0.441 26 P HA 0.017 nan 4.420 nan 0.000 0.269 26 P C -1.230 175.885 177.300 -0.308 0.000 1.209 26 P CA -0.173 62.703 63.100 -0.373 0.000 0.776 26 P CB 0.931 32.465 31.700 -0.277 0.000 0.876 27 A N 2.061 124.641 122.820 -0.399 0.000 2.486 27 A HA 0.586 4.805 4.320 -0.167 0.000 0.300 27 A C -0.386 177.030 177.584 -0.279 0.000 1.048 27 A CA -0.500 51.372 52.037 -0.276 0.000 0.696 27 A CB 1.012 19.853 19.000 -0.265 0.000 1.278 27 A HN 0.404 nan 8.150 nan 0.000 0.405 28 T N 2.604 117.029 114.554 -0.216 0.000 2.780 28 T HA 0.470 4.720 4.350 -0.167 0.000 0.294 28 T C -0.047 174.486 174.700 -0.279 0.000 0.949 28 T CA 0.214 62.150 62.100 -0.273 0.000 1.074 28 T CB 0.043 68.784 68.868 -0.211 0.000 0.910 28 T HN 0.705 nan 8.240 nan 0.000 0.501 29 N N 1.058 119.509 118.700 -0.415 0.000 2.509 29 N HA 0.733 5.372 4.740 -0.167 0.000 0.280 29 N C -1.445 173.669 175.510 -0.661 0.000 1.306 29 N CA -0.731 52.129 53.050 -0.318 0.000 0.782 29 N CB 1.629 40.065 38.487 -0.085 0.000 1.493 29 N HN 0.394 nan 8.380 nan 0.000 0.498 30 F N 0.304 120.218 119.950 -0.061 0.000 2.611 30 F HA 0.602 5.031 4.527 -0.163 0.000 0.324 30 F C -0.416 175.331 175.800 -0.089 0.000 1.061 30 F CA -0.851 57.082 58.000 -0.113 0.000 0.954 30 F CB 1.285 40.153 39.000 -0.220 0.000 1.301 30 F HN 0.024 nan 8.300 nan 0.000 0.482 31 I N 2.339 122.962 120.570 0.090 0.000 2.433 31 I HA 0.466 4.535 4.170 -0.167 0.000 0.292 31 I C -1.076 175.097 176.117 0.094 0.000 1.001 31 I CA -0.757 60.578 61.300 0.059 0.000 1.119 31 I CB 1.608 39.619 38.000 0.018 0.000 1.289 31 I HN 0.277 nan 8.210 nan 0.000 0.438 32 V N 7.590 127.630 119.914 0.210 0.000 2.588 32 V HA 0.496 4.516 4.120 -0.167 0.000 0.304 32 V C -0.391 175.869 176.094 0.276 0.000 1.042 32 V CA -0.536 61.996 62.300 0.386 0.000 0.877 32 V CB 2.436 34.490 31.823 0.384 0.000 0.996 32 V HN 0.579 nan 8.190 nan 0.000 0.425 33 L N 3.954 125.352 121.223 0.292 0.000 2.453 33 L HA 0.351 4.590 4.340 -0.167 0.000 0.261 33 L C 0.485 177.407 176.870 0.086 0.000 1.179 33 L CA -0.082 54.723 54.840 -0.058 0.000 0.813 33 L CB 0.704 42.458 42.059 -0.510 0.000 1.110 33 L HN 0.783 nan 8.230 nan 0.000 0.466 34 D N 0.012 120.364 120.400 -0.081 0.000 2.506 34 D HA -0.080 4.460 4.640 -0.167 0.000 0.234 34 D C 1.228 177.723 176.300 0.325 0.000 1.143 34 D CA 0.751 54.847 54.000 0.160 0.000 0.871 34 D CB 0.980 41.812 40.800 0.052 0.000 1.190 34 D HN 0.569 nan 8.370 nan 0.000 0.459 35 S N 3.377 119.274 115.700 0.329 0.000 2.359 35 S HA -0.248 4.122 4.470 -0.167 0.000 0.223 35 S C 1.921 176.616 174.600 0.159 0.000 1.039 35 S CA 1.002 59.305 58.200 0.172 0.000 1.042 35 S CB -0.596 62.669 63.200 0.108 0.000 0.915 35 S HN 0.620 nan 8.310 nan 0.000 0.439 36 L N 1.336 122.651 121.223 0.153 0.000 2.610 36 L HA 0.147 4.387 4.340 -0.167 0.000 0.232 36 L C 1.867 178.807 176.870 0.117 0.000 1.149 36 L CA 0.384 55.297 54.840 0.123 0.000 0.872 36 L CB -0.420 41.742 42.059 0.172 0.000 0.992 36 L HN 0.366 nan 8.230 nan 0.000 0.447 37 S N -2.764 113.000 115.700 0.107 0.000 2.517 37 S HA 0.063 4.432 4.470 -0.167 0.000 0.214 37 S C 0.487 175.040 174.600 -0.078 0.000 0.991 37 S CA -0.191 58.015 58.200 0.011 0.000 0.906 37 S CB -0.044 63.106 63.200 -0.083 0.000 0.789 37 S HN 0.391 nan 8.310 nan 0.000 0.513 38 H N 1.918 120.911 119.070 -0.128 0.000 2.671 38 H HA 0.282 4.737 4.556 -0.168 0.000 0.372 38 H C -2.524 172.793 175.328 -0.017 0.000 1.227 38 H CA -1.237 54.725 56.048 -0.144 0.000 1.426 38 H CB -0.272 29.454 29.762 -0.060 0.000 1.480 38 H HN -0.014 nan 8.280 nan 0.000 0.611 39 P HA 0.002 nan 4.420 nan 0.000 0.267 39 P C -0.692 176.699 177.300 0.152 0.000 1.209 39 P CA 0.335 63.539 63.100 0.173 0.000 0.763 39 P CB 0.302 32.118 31.700 0.194 0.000 0.816 40 I N 4.732 125.371 120.570 0.115 0.000 2.382 40 I HA 0.346 4.415 4.170 -0.167 0.000 0.286 40 I C 0.534 176.709 176.117 0.096 0.000 1.002 40 I CA -0.915 60.401 61.300 0.026 0.000 1.135 40 I CB 0.576 38.565 38.000 -0.018 0.000 1.288 40 I HN 0.575 nan 8.210 nan 0.000 0.448 41 H N 4.604 123.685 119.070 0.019 0.000 2.931 41 H HA 0.821 5.276 4.556 -0.168 0.000 0.331 41 H C -0.720 174.625 175.328 0.028 0.000 1.273 41 H CA -1.131 54.935 56.048 0.030 0.000 1.171 41 H CB 1.231 31.009 29.762 0.028 0.000 1.898 41 H HN 0.335 nan 8.280 nan 0.000 0.562 42 R N 0.163 120.774 120.500 0.186 0.000 2.573 42 R HA 0.663 4.903 4.340 -0.167 0.000 0.272 42 R C -0.218 176.166 176.300 0.139 0.000 1.009 42 R CA -0.606 55.550 56.100 0.094 0.000 1.059 42 R CB 1.367 31.722 30.300 0.092 0.000 1.112 42 R HN 0.777 nan 8.270 nan 0.000 0.517 43 A N 1.460 124.311 122.820 0.052 0.000 2.448 43 A HA 0.035 4.254 4.320 -0.167 0.000 0.239 43 A C -0.035 177.602 177.584 0.088 0.000 1.080 43 A CA -0.356 51.717 52.037 0.059 0.000 0.779 43 A CB -0.020 18.993 19.000 0.021 0.000 1.026 43 A HN 0.811 nan 8.150 nan 0.000 0.499 44 E N 0.356 120.606 120.200 0.083 0.000 2.529 44 E HA 0.297 4.547 4.350 -0.167 0.000 0.259 44 E C 0.872 177.498 176.600 0.044 0.000 0.966 44 E CA 0.286 56.723 56.400 0.063 0.000 0.937 44 E CB -0.096 29.634 29.700 0.050 0.000 0.923 44 E HN 1.777 nan 8.360 nan 0.000 0.468 45 G N 2.942 111.764 108.800 0.037 0.000 2.199 45 G HA2 -0.301 3.558 3.960 -0.167 0.000 0.254 45 G HA3 -0.301 3.558 3.960 -0.167 0.000 0.254 45 G C 0.577 175.495 174.900 0.029 0.000 0.982 45 G CA 0.284 45.400 45.100 0.028 0.000 0.632 45 G HN 0.516 nan 8.290 nan 0.000 0.529 46 L N 0.817 122.064 121.223 0.039 0.000 2.640 46 L HA 0.516 4.756 4.340 -0.167 0.000 0.230 46 L C 1.622 178.516 176.870 0.040 0.000 1.123 46 L CA 0.404 55.266 54.840 0.037 0.000 0.900 46 L CB -0.144 41.940 42.059 0.040 0.000 1.146 46 L HN 1.094 nan 8.230 nan 0.000 0.484 47 G N 1.183 110.007 108.800 0.040 0.000 2.760 47 G HA2 -0.176 3.684 3.960 -0.167 0.000 0.246 47 G HA3 -0.176 3.684 3.960 -0.167 0.000 0.246 47 G C -2.630 172.297 174.900 0.046 0.000 1.359 47 G CA -0.660 44.461 45.100 0.035 0.000 0.861 47 G HN 0.080 nan 8.290 nan 0.000 0.541 48 P HA 0.614 nan 4.420 nan 0.000 0.277 48 P C 0.581 177.915 177.300 0.056 0.000 1.271 48 P CA 1.209 64.333 63.100 0.041 0.000 0.795 48 P CB 0.994 32.709 31.700 0.025 0.000 1.101 49 G N -1.450 107.389 108.800 0.065 0.000 2.619 49 G HA2 0.273 4.133 3.960 -0.167 0.000 0.686 49 G HA3 0.273 4.133 3.960 -0.167 0.000 0.686 49 G C -0.160 174.798 174.900 0.098 0.000 1.256 49 G CA -0.470 44.674 45.100 0.072 0.000 0.826 49 G HN 0.723 nan 8.290 nan 0.000 0.619 50 G N -1.770 107.087 108.800 0.096 0.000 2.574 50 G HA2 0.498 4.358 3.960 -0.167 0.000 0.248 50 G HA3 0.498 4.358 3.960 -0.167 0.000 0.248 50 G C 0.503 175.469 174.900 0.111 0.000 1.422 50 G CA 0.466 45.633 45.100 0.110 0.000 1.051 50 G HN 1.563 nan 8.290 nan 0.000 0.560 51 c N 0.354 119.042 118.600 0.147 0.000 2.624 51 c HA 0.741 5.211 4.570 -0.167 0.000 0.263 51 c C 0.762 174.962 174.090 0.182 0.000 1.587 51 c CA -0.039 56.400 56.329 0.184 0.000 1.718 51 c CB -1.215 41.481 42.510 0.311 0.000 3.050 51 c HN 1.382 nan 8.230 nan 0.000 0.517 52 G N 1.444 110.319 108.800 0.125 0.000 2.617 52 G HA2 0.036 3.896 3.960 -0.167 0.000 0.686 52 G HA3 0.036 3.896 3.960 -0.167 0.000 0.686 52 G C -1.601 173.373 174.900 0.122 0.000 1.214 52 G CA -0.836 44.320 45.100 0.093 0.000 0.796 52 G HN 0.234 nan 8.290 nan 0.000 0.654 53 D N -0.558 119.905 120.400 0.105 0.000 2.268 53 D HA 0.448 4.987 4.640 -0.167 0.000 0.249 53 D C 0.306 176.709 176.300 0.172 0.000 1.008 53 D CA -0.250 53.840 54.000 0.150 0.000 0.939 53 D CB 1.268 42.152 40.800 0.140 0.000 1.170 53 D HN 0.581 nan 8.370 nan 0.000 0.468 54 W N 0.668 121.987 121.300 0.033 0.000 2.314 54 W HA 0.255 4.815 4.660 -0.167 0.000 0.339 54 W C 1.351 177.869 176.519 -0.001 0.000 1.293 54 W CA 1.757 59.108 57.345 0.010 0.000 1.288 54 W CB 0.206 29.648 29.460 -0.029 0.000 1.186 54 W HN 0.667 nan 8.180 nan 0.000 0.566 55 G N 2.826 111.150 108.800 -0.792 0.000 2.175 55 G HA2 -0.272 3.588 3.960 -0.167 0.000 0.244 55 G HA3 -0.272 3.588 3.960 -0.167 0.000 0.244 55 G C -0.169 174.541 174.900 -0.316 0.000 0.982 55 G CA 0.025 44.693 45.100 -0.720 0.000 0.641 55 G HN 0.603 nan 8.290 nan 0.000 0.527 56 N N 0.492 119.074 118.700 -0.197 0.000 2.405 56 N HA 0.586 5.226 4.740 -0.167 0.000 0.285 56 N C -3.073 172.369 175.510 -0.114 0.000 1.262 56 N CA -1.254 51.726 53.050 -0.117 0.000 0.773 56 N CB 2.577 41.031 38.487 -0.055 0.000 1.490 56 N HN 0.018 nan 8.380 nan 0.000 0.486 57 P HA 0.236 nan 4.420 nan 0.000 0.272 57 P C -2.516 174.711 177.300 -0.123 0.000 1.240 57 P CA -0.852 62.171 63.100 -0.129 0.000 0.791 57 P CB -0.524 31.108 31.700 -0.113 0.000 0.978 58 P HA 0.183 nan 4.420 nan 0.000 0.272 58 P C -2.410 174.833 177.300 -0.096 0.000 1.230 58 P CA -1.653 61.353 63.100 -0.158 0.000 0.788 58 P CB -1.157 30.347 31.700 -0.326 0.000 0.949 59 P HA 0.106 nan 4.420 nan 0.000 0.267 59 P C 0.710 177.985 177.300 -0.042 0.000 1.205 59 P CA 0.163 63.245 63.100 -0.030 0.000 0.765 59 P CB 0.604 32.303 31.700 -0.002 0.000 0.828 60 K N 1.773 122.149 120.400 -0.041 0.000 2.283 60 K HA -0.135 4.085 4.320 -0.167 0.000 0.202 60 K C 1.318 177.897 176.600 -0.035 0.000 1.048 60 K CA 1.527 57.787 56.287 -0.044 0.000 0.948 60 K CB -0.011 32.466 32.500 -0.038 0.000 0.742 60 K HN 0.592 nan 8.250 nan 0.000 0.458 61 D N 0.155 120.541 120.400 -0.023 0.000 2.194 61 D HA -0.117 4.423 4.640 -0.167 0.000 0.204 61 D C 1.771 178.063 176.300 -0.014 0.000 0.964 61 D CA 1.090 55.081 54.000 -0.016 0.000 0.846 61 D CB -0.386 40.410 40.800 -0.007 0.000 0.962 61 D HN 0.159 nan 8.370 nan 0.000 0.490 62 V N -1.468 118.440 119.914 -0.010 0.000 2.992 62 V HA 0.190 4.210 4.120 -0.167 0.000 0.250 62 V C 1.115 177.197 176.094 -0.020 0.000 1.090 62 V CA 0.013 62.311 62.300 -0.004 0.000 1.101 62 V CB -0.598 31.235 31.823 0.016 0.000 0.743 62 V HN 0.204 nan 8.190 nan 0.000 0.468 63 c N 2.793 121.368 118.600 -0.042 0.000 2.955 63 c HA 0.521 4.990 4.570 -0.167 0.000 0.262 63 c C -0.987 173.051 174.090 -0.085 0.000 1.279 63 c CA -0.609 55.675 56.329 -0.075 0.000 1.615 63 c CB 0.226 42.665 42.510 -0.119 0.000 1.755 63 c HN 0.439 nan 8.230 nan 0.000 0.452 64 P HA -0.011 nan 4.420 nan 0.000 0.225 64 P C -0.125 177.125 177.300 -0.083 0.000 1.156 64 P CA 1.497 64.556 63.100 -0.068 0.000 0.787 64 P CB 0.314 31.983 31.700 -0.052 0.000 0.802 65 D N -3.666 116.673 120.400 -0.102 0.000 2.639 65 D HA 0.128 4.668 4.640 -0.167 0.000 0.271 65 D C 0.699 176.901 176.300 -0.164 0.000 1.254 65 D CA -0.940 52.987 54.000 -0.122 0.000 0.810 65 D CB 0.512 41.245 40.800 -0.112 0.000 1.351 65 D HN -0.377 nan 8.370 nan 0.000 0.427 66 V N 0.254 120.051 119.914 -0.196 0.000 2.343 66 V HA -0.227 3.793 4.120 -0.167 0.000 0.247 66 V C 1.861 177.717 176.094 -0.397 0.000 1.051 66 V CA 2.225 64.371 62.300 -0.256 0.000 1.036 66 V CB -0.906 30.771 31.823 -0.244 0.000 0.654 66 V HN 0.576 nan 8.190 nan 0.000 0.451 67 E N 0.412 120.323 120.200 -0.483 0.000 2.077 67 E HA -0.149 4.100 4.350 -0.167 0.000 0.193 67 E C 2.360 178.805 176.600 -0.259 0.000 0.989 67 E CA 1.605 57.665 56.400 -0.567 0.000 0.800 67 E CB -0.408 29.060 29.700 -0.387 0.000 0.746 67 E HN 0.540 nan 8.360 nan 0.000 0.452 68 S N 0.077 115.680 115.700 -0.161 0.000 2.368 68 S HA -0.170 4.200 4.470 -0.167 0.000 0.224 68 S C 2.087 176.651 174.600 -0.061 0.000 1.029 68 S CA 0.824 58.972 58.200 -0.087 0.000 0.988 68 S CB -0.562 62.598 63.200 -0.066 0.000 0.838 68 S HN 0.429 nan 8.310 nan 0.000 0.462 69 c N 2.037 120.593 118.600 -0.073 0.000 2.413 69 c HA 0.027 4.496 4.570 -0.167 0.000 0.277 69 c C 2.926 177.054 174.090 0.064 0.000 1.265 69 c CA 0.772 57.097 56.329 -0.006 0.000 1.752 69 c CB -1.445 41.024 42.510 -0.068 0.000 1.998 69 c HN 0.625 nan 8.230 nan 0.000 0.489 70 A N 0.497 123.320 122.820 0.005 0.000 2.121 70 A HA -0.125 4.094 4.320 -0.167 0.000 0.218 70 A C 2.100 179.710 177.584 0.044 0.000 1.154 70 A CA 1.775 53.844 52.037 0.055 0.000 0.679 70 A CB -0.410 18.620 19.000 0.051 0.000 0.795 70 A HN 0.889 nan 8.150 nan 0.000 0.458 71 K N -2.289 118.122 120.400 0.018 0.000 2.365 71 K HA 0.174 4.394 4.320 -0.167 0.000 0.195 71 K C 0.683 177.282 176.600 -0.002 0.000 1.079 71 K CA 0.378 56.671 56.287 0.010 0.000 0.979 71 K CB 0.007 32.517 32.500 0.017 0.000 0.929 71 K HN 0.114 nan 8.250 nan 0.000 0.523 72 N N 0.614 119.316 118.700 0.005 0.000 2.422 72 N HA 0.044 4.684 4.740 -0.167 0.000 0.181 72 N C -0.428 175.084 175.510 0.004 0.000 1.080 72 N CA 0.230 53.284 53.050 0.007 0.000 0.893 72 N CB 0.179 38.673 38.487 0.012 0.000 0.973 72 N HN 0.158 nan 8.380 nan 0.000 0.456 73 c N 1.970 120.574 118.600 0.008 0.000 2.345 73 c HA 0.543 5.013 4.570 -0.167 0.000 0.323 73 c C -0.278 173.717 174.090 -0.158 0.000 1.276 73 c CA -1.043 55.270 56.329 -0.026 0.000 1.543 73 c CB 0.709 43.309 42.510 0.150 0.000 2.211 73 c HN 0.113 nan 8.230 nan 0.000 0.493 74 I N 3.813 124.200 120.570 -0.304 0.000 2.404 74 I HA 0.450 4.520 4.170 -0.167 0.000 0.293 74 I C -0.065 175.809 176.117 -0.404 0.000 0.992 74 I CA -0.807 60.252 61.300 -0.403 0.000 1.149 74 I CB 1.459 39.082 38.000 -0.629 0.000 1.315 74 I HN 0.738 nan 8.210 nan 0.000 0.446 75 M N 5.804 125.220 119.600 -0.308 0.000 2.072 75 M HA 0.364 4.744 4.480 -0.167 0.000 0.331 75 M C -0.482 175.761 176.300 -0.094 0.000 1.004 75 M CA -0.329 54.836 55.300 -0.224 0.000 0.952 75 M CB 0.853 33.248 32.600 -0.342 0.000 1.511 75 M HN 0.399 nan 8.290 nan 0.000 0.422 76 E N 3.138 123.384 120.200 0.077 0.000 2.343 76 E HA 0.331 4.581 4.350 -0.167 0.000 0.269 76 E C 0.206 176.987 176.600 0.302 0.000 1.047 76 E CA -0.067 56.442 56.400 0.181 0.000 0.874 76 E CB 1.334 31.162 29.700 0.213 0.000 1.033 76 E HN 0.911 nan 8.360 nan 0.000 0.409 77 G N 1.737 110.742 108.800 0.342 0.000 2.544 77 G HA2 0.278 4.138 3.960 -0.167 0.000 0.242 77 G HA3 0.278 4.138 3.960 -0.167 0.000 0.242 77 G C -0.035 174.976 174.900 0.184 0.000 1.247 77 G CA -0.445 44.852 45.100 0.329 0.000 0.840 77 G HN 0.418 nan 8.290 nan 0.000 0.578 78 I N 3.365 123.986 120.570 0.086 0.000 2.307 78 I HA 0.223 4.293 4.170 -0.167 0.000 0.289 78 I C -1.326 174.830 176.117 0.065 0.000 1.021 78 I CA -2.009 59.274 61.300 -0.029 0.000 1.224 78 I CB 2.773 40.506 38.000 -0.445 0.000 1.376 78 I HN 0.393 nan 8.210 nan 0.000 0.470 79 P HA 0.003 nan 4.420 nan 0.000 0.235 79 P C -0.027 177.334 177.300 0.102 0.000 1.177 79 P CA 0.815 63.960 63.100 0.074 0.000 0.785 79 P CB 0.476 32.211 31.700 0.058 0.000 0.885 80 D N -1.027 119.456 120.400 0.139 0.000 2.364 80 D HA 0.093 4.632 4.640 -0.167 0.000 0.251 80 D C 0.286 176.717 176.300 0.219 0.000 1.282 80 D CA -0.845 53.243 54.000 0.147 0.000 0.927 80 D CB 0.042 40.892 40.800 0.084 0.000 1.267 80 D HN -0.255 nan 8.370 nan 0.000 0.531 81 Y N 1.358 121.682 120.300 0.040 0.000 2.384 81 Y HA -0.189 4.260 4.550 -0.168 0.000 0.289 81 Y C 2.601 178.561 175.900 0.099 0.000 1.152 81 Y CA 1.561 59.701 58.100 0.067 0.000 1.258 81 Y CB -0.215 38.245 38.460 -0.000 0.000 0.979 81 Y HN 0.452 nan 8.280 nan 0.000 0.549 82 S N -0.642 115.165 115.700 0.178 0.000 2.419 82 S HA -0.217 4.153 4.470 -0.167 0.000 0.235 82 S C 1.647 176.260 174.600 0.022 0.000 1.019 82 S CA 1.100 59.350 58.200 0.084 0.000 0.982 82 S CB -0.270 62.955 63.200 0.043 0.000 0.789 82 S HN 0.424 nan 8.310 nan 0.000 0.490 83 Q N -0.196 119.604 119.800 -0.000 0.000 2.488 83 Q HA 0.082 4.322 4.340 -0.167 0.000 0.211 83 Q C 0.217 175.960 176.000 -0.428 0.000 0.967 83 Q CA 0.813 56.506 55.803 -0.183 0.000 0.926 83 Q CB -0.401 28.205 28.738 -0.220 0.000 0.992 83 Q HN 0.867 nan 8.270 nan 0.000 0.506 84 Y N -0.913 119.318 120.300 -0.115 0.000 2.660 84 Y HA 0.341 4.790 4.550 -0.168 0.000 0.254 84 Y C 1.321 177.165 175.900 -0.093 0.000 1.176 84 Y CA 0.045 58.059 58.100 -0.143 0.000 1.195 84 Y CB 0.802 39.109 38.460 -0.255 0.000 1.190 84 Y HN 0.174 nan 8.280 nan 0.000 0.535 85 G N 0.520 109.334 108.800 0.024 0.000 2.153 85 G HA2 -0.259 3.600 3.960 -0.167 0.000 0.252 85 G HA3 -0.259 3.600 3.960 -0.167 0.000 0.252 85 G C -0.361 174.576 174.900 0.061 0.000 0.994 85 G CA 0.369 45.482 45.100 0.022 0.000 0.698 85 G HN 0.147 nan 8.290 nan 0.000 0.521 86 V N 1.589 121.568 119.914 0.108 0.000 2.357 86 V HA 0.803 4.822 4.120 -0.167 0.000 0.284 86 V C 0.426 176.605 176.094 0.142 0.000 1.018 86 V CA 0.252 62.638 62.300 0.144 0.000 0.841 86 V CB 1.493 33.461 31.823 0.240 0.000 0.991 86 V HN 0.883 nan 8.190 nan 0.000 0.437 87 T N 0.571 115.178 114.554 0.088 0.000 2.900 87 T HA 0.800 5.049 4.350 -0.167 0.000 0.303 87 T C -0.409 174.315 174.700 0.040 0.000 1.142 87 T CA -0.641 61.495 62.100 0.059 0.000 1.007 87 T CB 2.173 71.063 68.868 0.036 0.000 1.156 87 T HN 0.708 nan 8.240 nan 0.000 0.490 88 T N -0.447 114.120 114.554 0.021 0.000 2.916 88 T HA 0.740 4.989 4.350 -0.167 0.000 0.292 88 T C -0.942 173.759 174.700 0.002 0.000 1.055 88 T CA -0.853 61.252 62.100 0.009 0.000 1.009 88 T CB 1.780 70.641 68.868 -0.011 0.000 1.118 88 T HN 0.726 nan 8.240 nan 0.000 0.497 89 N N 0.146 118.846 118.700 0.001 0.000 2.653 89 N HA 0.463 5.102 4.740 -0.167 0.000 0.261 89 N C 0.827 176.335 175.510 -0.003 0.000 1.216 89 N CA 0.791 53.840 53.050 -0.001 0.000 0.784 89 N CB 0.698 39.188 38.487 0.005 0.000 1.327 89 N HN 1.308 nan 8.380 nan 0.000 0.539 90 G N 2.423 111.211 108.800 -0.019 0.000 2.675 90 G HA2 -0.403 3.456 3.960 -0.167 0.000 0.312 90 G HA3 -0.403 3.456 3.960 -0.167 0.000 0.312 90 G C 0.798 175.677 174.900 -0.034 0.000 1.186 90 G CA 1.216 46.299 45.100 -0.027 0.000 0.965 90 G HN 1.049 nan 8.290 nan 0.000 0.548 91 T N -1.760 112.799 114.554 0.009 0.000 3.122 91 T HA 0.609 4.858 4.350 -0.167 0.000 0.250 91 T C 0.720 175.459 174.700 0.064 0.000 1.067 91 T CA 1.163 63.284 62.100 0.036 0.000 0.966 91 T CB 0.338 69.292 68.868 0.144 0.000 1.002 91 T HN 0.715 nan 8.240 nan 0.000 0.542 92 S N 1.359 117.087 115.700 0.047 0.000 2.501 92 S HA 0.723 5.093 4.470 -0.167 0.000 0.301 92 S C -1.116 173.516 174.600 0.053 0.000 1.096 92 S CA -0.801 57.436 58.200 0.060 0.000 1.063 92 S CB 1.608 64.833 63.200 0.042 0.000 1.042 92 S HN 0.447 nan 8.310 nan 0.000 0.494 93 L N 3.919 125.191 121.223 0.081 0.000 2.319 93 L HA 0.572 4.811 4.340 -0.167 0.000 0.281 93 L C -0.339 176.560 176.870 0.049 0.000 1.005 93 L CA -0.318 54.571 54.840 0.082 0.000 0.828 93 L CB 1.058 43.200 42.059 0.138 0.000 1.227 93 L HN 0.625 nan 8.230 nan 0.000 0.415 94 R N 5.816 126.333 120.500 0.028 0.000 2.295 94 R HA 0.612 4.851 4.340 -0.167 0.000 0.324 94 R C -1.669 174.640 176.300 0.015 0.000 0.968 94 R CA -0.599 55.499 56.100 -0.002 0.000 0.837 94 R CB 0.756 31.055 30.300 -0.001 0.000 1.133 94 R HN 0.767 nan 8.270 nan 0.000 0.450 95 L N 5.105 126.325 121.223 -0.005 0.000 2.298 95 L HA 0.383 4.622 4.340 -0.167 0.000 0.284 95 L C -0.365 176.523 176.870 0.031 0.000 1.013 95 L CA -0.649 54.210 54.840 0.031 0.000 0.824 95 L CB 1.860 43.954 42.059 0.057 0.000 1.221 95 L HN 0.536 nan 8.230 nan 0.000 0.418 96 Q N 1.933 121.757 119.800 0.039 0.000 2.290 96 Q HA 0.184 4.423 4.340 -0.167 0.000 0.259 96 Q C 0.617 176.654 176.000 0.063 0.000 0.941 96 Q CA -0.418 55.413 55.803 0.047 0.000 0.912 96 Q CB 2.235 30.983 28.738 0.016 0.000 1.244 96 Q HN 0.509 nan 8.270 nan 0.000 0.441 97 H N 3.351 122.390 119.070 -0.052 0.000 2.363 97 H HA 0.064 4.520 4.556 -0.167 0.000 0.301 97 H C -0.073 175.160 175.328 -0.158 0.000 1.074 97 H CA 0.949 56.913 56.048 -0.141 0.000 1.354 97 H CB 0.574 30.200 29.762 -0.228 0.000 1.397 97 H HN 0.487 nan 8.280 nan 0.000 0.516 98 I N 1.717 122.221 120.570 -0.111 0.000 2.509 98 I HA 0.227 4.297 4.170 -0.167 0.000 0.293 98 I C -0.682 175.500 176.117 0.108 0.000 1.020 98 I CA -0.623 60.630 61.300 -0.078 0.000 1.088 98 I CB 2.603 40.593 38.000 -0.016 0.000 1.267 98 I HN 0.026 nan 8.210 nan 0.000 0.430 99 L N 6.160 127.415 121.223 0.053 0.000 2.313 99 L HA 0.484 4.724 4.340 -0.167 0.000 0.268 99 L C -1.527 175.422 176.870 0.133 0.000 1.010 99 L CA -1.514 53.344 54.840 0.030 0.000 0.814 99 L CB 1.581 43.604 42.059 -0.059 0.000 1.304 99 L HN 0.357 nan 8.230 nan 0.000 0.441 100 P HA -0.128 nan 4.420 nan 0.000 0.223 100 P C 0.346 177.682 177.300 0.061 0.000 1.151 100 P CA 0.979 64.118 63.100 0.065 0.000 0.787 100 P CB -0.086 31.546 31.700 -0.113 0.000 0.788 101 D N -1.620 118.786 120.400 0.010 0.000 2.349 101 D HA 0.158 4.698 4.640 -0.167 0.000 0.224 101 D C 1.490 177.790 176.300 0.001 0.000 1.029 101 D CA 0.755 54.750 54.000 -0.007 0.000 0.879 101 D CB -0.754 40.020 40.800 -0.043 0.000 0.906 101 D HN 0.238 nan 8.370 nan 0.000 0.528 102 G N -0.154 108.662 108.800 0.026 0.000 2.194 102 G HA2 -0.312 3.547 3.960 -0.167 0.000 0.236 102 G HA3 -0.312 3.547 3.960 -0.167 0.000 0.236 102 G C 0.371 175.266 174.900 -0.010 0.000 0.987 102 G CA -0.255 44.860 45.100 0.024 0.000 0.635 102 G HN 0.379 nan 8.290 nan 0.000 0.520 103 R N -0.607 119.867 120.500 -0.043 0.000 2.707 103 R HA 0.558 4.797 4.340 -0.167 0.000 0.270 103 R C 0.133 176.358 176.300 -0.125 0.000 1.083 103 R CA 0.064 56.115 56.100 -0.082 0.000 1.182 103 R CB 1.103 31.329 30.300 -0.123 0.000 1.084 103 R HN 0.144 nan 8.270 nan 0.000 0.528 104 V N 3.583 123.396 119.914 -0.168 0.000 2.313 104 V HA 0.149 4.168 4.120 -0.167 0.000 0.262 104 V C -1.538 174.373 176.094 -0.305 0.000 1.011 104 V CA -1.000 61.096 62.300 -0.339 0.000 0.858 104 V CB 1.137 32.742 31.823 -0.363 0.000 1.104 104 V HN 0.837 nan 8.190 nan 0.000 0.456 105 P HA -0.107 nan 4.420 nan 0.000 0.218 105 P C 0.892 178.138 177.300 -0.090 0.000 1.149 105 P CA 0.847 63.875 63.100 -0.119 0.000 0.817 105 P CB 0.292 31.947 31.700 -0.074 0.000 0.785 106 S N 0.239 115.854 115.700 -0.142 0.000 3.477 106 S HA -0.080 4.289 4.470 -0.167 0.000 0.371 106 S C -1.910 172.730 174.600 0.067 0.000 0.965 106 S CA -0.107 58.138 58.200 0.074 0.000 1.239 106 S CB -1.270 61.967 63.200 0.061 0.000 0.918 106 S HN 0.256 nan 8.310 nan 0.000 0.498 107 P HA 0.165 nan 4.420 nan 0.000 0.268 107 P C -0.212 177.089 177.300 0.002 0.000 1.205 107 P CA 0.089 63.197 63.100 0.014 0.000 0.771 107 P CB 0.463 32.181 31.700 0.029 0.000 0.858 108 R N 2.230 122.675 120.500 -0.092 0.000 2.480 108 R HA 0.546 4.786 4.340 -0.167 0.000 0.306 108 R C -0.783 175.311 176.300 -0.344 0.000 0.958 108 R CA -0.794 55.203 56.100 -0.172 0.000 0.861 108 R CB 1.310 31.478 30.300 -0.220 0.000 1.171 108 R HN 0.413 nan 8.270 nan 0.000 0.445 109 V N 1.008 120.700 119.914 -0.370 0.000 3.040 109 V HA 0.689 4.708 4.120 -0.167 0.000 0.312 109 V C -1.532 174.203 176.094 -0.598 0.000 1.115 109 V CA -0.922 61.105 62.300 -0.454 0.000 0.998 109 V CB 1.781 33.544 31.823 -0.101 0.000 1.042 109 V HN 0.647 nan 8.190 nan 0.000 0.433 110 Y N 1.404 121.736 120.300 0.053 0.000 2.549 110 Y HA 0.777 5.226 4.550 -0.170 0.000 0.339 110 Y C -0.301 175.641 175.900 0.070 0.000 1.053 110 Y CA -1.572 56.524 58.100 -0.006 0.000 1.105 110 Y CB 1.729 40.147 38.460 -0.070 0.000 1.258 110 Y HN 0.709 nan 8.280 nan 0.000 0.478 111 L N 2.811 124.153 121.223 0.197 0.000 2.260 111 L HA 0.458 4.698 4.340 -0.167 0.000 0.289 111 L C -1.016 176.007 176.870 0.254 0.000 1.057 111 L CA 0.009 54.951 54.840 0.171 0.000 0.811 111 L CB -0.037 42.084 42.059 0.105 0.000 1.184 111 L HN 0.530 nan 8.230 nan 0.000 0.429 112 L N 3.914 125.264 121.223 0.213 0.000 2.357 112 L HA 0.366 4.606 4.340 -0.167 0.000 0.273 112 L C 0.066 177.029 176.870 0.155 0.000 1.080 112 L CA -0.938 54.002 54.840 0.166 0.000 0.803 112 L CB 1.204 43.275 42.059 0.020 0.000 1.174 112 L HN 0.666 nan 8.230 nan 0.000 0.443 113 D N 1.323 121.800 120.400 0.127 0.000 2.393 113 D HA -0.041 4.499 4.640 -0.167 0.000 0.246 113 D C 0.718 177.123 176.300 0.175 0.000 1.275 113 D CA -0.374 53.703 54.000 0.128 0.000 0.979 113 D CB 0.601 41.459 40.800 0.097 0.000 1.101 113 D HN 0.408 nan 8.370 nan 0.000 0.505 114 K N -1.423 119.071 120.400 0.157 0.000 2.442 114 K HA -0.125 4.095 4.320 -0.167 0.000 0.198 114 K C 1.501 178.218 176.600 0.195 0.000 1.044 114 K CA 1.361 57.794 56.287 0.243 0.000 0.948 114 K CB -0.285 32.295 32.500 0.134 0.000 0.762 114 K HN 0.640 nan 8.250 nan 0.000 0.472 115 T N -2.322 112.284 114.554 0.087 0.000 3.067 115 T HA 0.064 4.314 4.350 -0.167 0.000 0.261 115 T C 0.624 175.303 174.700 -0.035 0.000 1.110 115 T CA 0.509 62.621 62.100 0.020 0.000 1.113 115 T CB -0.098 68.779 68.868 0.014 0.000 0.917 115 T HN 0.295 nan 8.240 nan 0.000 0.499 116 K N -0.753 119.605 120.400 -0.068 0.000 3.547 116 K HA -0.198 4.021 4.320 -0.167 0.000 0.309 116 K C 1.060 177.640 176.600 -0.033 0.000 1.324 116 K CA 1.182 57.358 56.287 -0.185 0.000 0.988 116 K CB -0.959 31.345 32.500 -0.327 0.000 1.261 116 K HN 0.293 nan 8.250 nan 0.000 0.444 117 R N 0.463 120.959 120.500 -0.005 0.000 2.437 117 R HA 0.266 4.505 4.340 -0.167 0.000 0.257 117 R C 0.025 176.277 176.300 -0.080 0.000 0.927 117 R CA 0.052 56.151 56.100 -0.002 0.000 1.078 117 R CB 0.744 31.041 30.300 -0.005 0.000 1.161 117 R HN 0.112 nan 8.270 nan 0.000 0.529 118 R N -0.292 120.143 120.500 -0.109 0.000 2.604 118 R HA 0.274 4.513 4.340 -0.167 0.000 0.281 118 R C -1.278 174.950 176.300 -0.121 0.000 1.020 118 R CA -0.764 55.258 56.100 -0.130 0.000 0.899 118 R CB 0.846 31.129 30.300 -0.028 0.000 1.205 118 R HN -0.106 nan 8.270 nan 0.000 0.450 119 Y N 1.289 121.612 120.300 0.038 0.000 2.578 119 Y HA 0.011 4.461 4.550 -0.167 0.000 0.339 119 Y C 0.670 176.583 175.900 0.022 0.000 1.231 119 Y CA 0.153 58.269 58.100 0.026 0.000 1.461 119 Y CB 0.448 38.901 38.460 -0.011 0.000 1.323 119 Y HN 0.507 nan 8.280 nan 0.000 0.590 120 E N 2.788 123.115 120.200 0.213 0.000 2.328 120 E HA 0.090 4.339 4.350 -0.167 0.000 0.265 120 E C -1.124 175.522 176.600 0.076 0.000 1.057 120 E CA -0.129 56.363 56.400 0.154 0.000 0.916 120 E CB 0.117 29.931 29.700 0.189 0.000 0.993 120 E HN 0.273 nan 8.360 nan 0.000 0.446 121 M N 5.191 124.827 119.600 0.059 0.000 2.108 121 M HA 0.256 4.636 4.480 -0.167 0.000 0.354 121 M C -0.904 175.304 176.300 -0.154 0.000 1.229 121 M CA -0.786 54.463 55.300 -0.084 0.000 1.081 121 M CB 0.313 32.880 32.600 -0.056 0.000 1.606 121 M HN 0.395 nan 8.290 nan 0.000 0.467 122 L N 4.584 125.607 121.223 -0.333 0.000 2.289 122 L HA 0.338 4.578 4.340 -0.167 0.000 0.285 122 L C 0.330 176.930 176.870 -0.451 0.000 1.049 122 L CA 0.005 54.638 54.840 -0.344 0.000 0.804 122 L CB 0.607 42.324 42.059 -0.569 0.000 1.195 122 L HN 0.474 nan 8.230 nan 0.000 0.428 123 H N 5.726 124.740 119.070 -0.093 0.000 2.697 123 H HA 0.299 4.754 4.556 -0.169 0.000 0.270 123 H C 0.295 175.628 175.328 0.009 0.000 1.188 123 H CA -0.190 55.826 56.048 -0.053 0.000 1.322 123 H CB 1.187 30.939 29.762 -0.018 0.000 1.405 123 H HN 0.598 nan 8.280 nan 0.000 0.502 124 L N 1.021 122.263 121.223 0.032 0.000 2.616 124 L HA 0.078 4.317 4.340 -0.167 0.000 0.229 124 L C 0.690 177.701 176.870 0.234 0.000 1.110 124 L CA 0.257 55.165 54.840 0.113 0.000 0.884 124 L CB 0.364 42.250 42.059 -0.289 0.000 1.115 124 L HN 0.304 nan 8.230 nan 0.000 0.481 125 T N 1.054 115.713 114.554 0.175 0.000 2.831 125 T HA 0.246 4.496 4.350 -0.167 0.000 0.291 125 T C 1.159 175.960 174.700 0.167 0.000 0.981 125 T CA 1.022 63.230 62.100 0.181 0.000 1.174 125 T CB 0.640 69.578 68.868 0.115 0.000 0.929 125 T HN 0.575 nan 8.240 nan 0.000 0.532 126 G N 2.306 111.138 108.800 0.052 0.000 2.141 126 G HA2 -0.202 3.657 3.960 -0.167 0.000 0.242 126 G HA3 -0.202 3.657 3.960 -0.167 0.000 0.242 126 G C -0.123 174.458 174.900 -0.532 0.000 0.982 126 G CA -0.338 44.611 45.100 -0.252 0.000 0.662 126 G HN 0.597 nan 8.290 nan 0.000 0.527 127 F N 0.076 120.170 119.950 0.240 0.000 2.691 127 F HA 0.726 5.146 4.527 -0.177 0.000 0.334 127 F C 0.261 176.281 175.800 0.367 0.000 1.107 127 F CA -0.663 57.496 58.000 0.265 0.000 0.991 127 F CB 1.258 40.415 39.000 0.262 0.000 1.400 127 F HN 0.243 nan 8.300 nan 0.000 0.503 128 E N 0.179 120.718 120.200 0.565 0.000 2.312 128 E HA 0.574 4.823 4.350 -0.167 0.000 0.267 128 E C -2.100 174.818 176.600 0.531 0.000 0.894 128 E CA -0.699 55.989 56.400 0.480 0.000 0.773 128 E CB 3.034 32.923 29.700 0.315 0.000 1.241 128 E HN 0.446 nan 8.360 nan 0.000 0.432 129 F N 1.280 121.449 119.950 0.365 0.000 2.507 129 F HA 0.518 4.956 4.527 -0.149 0.000 0.325 129 F C -1.233 174.715 175.800 0.245 0.000 1.116 129 F CA -0.112 58.094 58.000 0.345 0.000 0.930 129 F CB 2.362 41.538 39.000 0.293 0.000 1.146 129 F HN 0.503 nan 8.300 nan 0.000 0.447 130 T N 6.636 121.095 114.554 -0.158 0.000 2.909 130 T HA 0.710 4.959 4.350 -0.167 0.000 0.299 130 T C -1.490 173.178 174.700 -0.053 0.000 1.073 130 T CA -0.399 61.661 62.100 -0.066 0.000 0.999 130 T CB 1.630 70.457 68.868 -0.068 0.000 1.098 130 T HN 0.471 nan 8.240 nan 0.000 0.477 131 F N -0.728 119.143 119.950 -0.131 0.000 2.668 131 F HA 0.774 5.254 4.527 -0.080 0.000 0.309 131 F C -1.523 174.221 175.800 -0.094 0.000 1.117 131 F CA -1.263 56.678 58.000 -0.098 0.000 0.951 131 F CB 0.989 39.961 39.000 -0.047 0.000 1.323 131 F HN 0.258 nan 8.300 nan 0.000 0.451 132 D N 1.390 121.797 120.400 0.011 0.000 2.181 132 D HA 0.606 5.146 4.640 -0.167 0.000 0.248 132 D C -1.094 175.193 176.300 -0.021 0.000 1.020 132 D CA -0.401 53.536 54.000 -0.104 0.000 0.891 132 D CB 2.592 43.368 40.800 -0.040 0.000 1.187 132 D HN 0.611 nan 8.370 nan 0.000 0.443 133 V N 0.721 120.485 119.914 -0.251 0.000 2.971 133 V HA 0.301 4.320 4.120 -0.167 0.000 0.309 133 V C -1.820 174.082 176.094 -0.320 0.000 1.130 133 V CA -0.729 61.438 62.300 -0.223 0.000 0.964 133 V CB 2.573 34.224 31.823 -0.288 0.000 1.029 133 V HN 0.475 nan 8.190 nan 0.000 0.427 134 D N 4.503 124.808 120.400 -0.158 0.000 2.441 134 D HA 0.635 5.175 4.640 -0.167 0.000 0.231 134 D C 0.239 176.534 176.300 -0.009 0.000 1.073 134 D CA 0.195 54.143 54.000 -0.085 0.000 0.850 134 D CB 1.917 42.692 40.800 -0.042 0.000 1.062 134 D HN 0.722 nan 8.370 nan 0.000 0.524 135 A N 2.856 125.722 122.820 0.077 0.000 2.470 135 A HA 0.086 4.306 4.320 -0.167 0.000 0.251 135 A C 1.792 179.459 177.584 0.138 0.000 1.245 135 A CA 0.511 52.662 52.037 0.191 0.000 0.932 135 A CB -0.305 18.946 19.000 0.418 0.000 1.037 135 A HN 0.594 nan 8.150 nan 0.000 0.522 136 T N -0.835 113.776 114.554 0.094 0.000 2.685 136 T HA -0.205 4.044 4.350 -0.167 0.000 0.268 136 T C 1.310 176.042 174.700 0.053 0.000 1.034 136 T CA 1.831 63.971 62.100 0.066 0.000 1.149 136 T CB -0.443 68.456 68.868 0.051 0.000 0.860 136 T HN 0.431 nan 8.240 nan 0.000 0.449 137 K N 1.086 121.518 120.400 0.053 0.000 2.596 137 K HA 0.356 4.575 4.320 -0.167 0.000 0.211 137 K C -0.481 176.145 176.600 0.044 0.000 1.046 137 K CA -0.120 56.197 56.287 0.050 0.000 1.202 137 K CB -0.070 32.464 32.500 0.057 0.000 0.925 137 K HN 0.442 nan 8.250 nan 0.000 0.486 138 L N 2.825 124.074 121.223 0.044 0.000 2.356 138 L HA 0.340 4.579 4.340 -0.167 0.000 0.264 138 L C -2.267 174.606 176.870 0.004 0.000 1.029 138 L CA -1.959 52.895 54.840 0.024 0.000 0.897 138 L CB 0.848 42.936 42.059 0.048 0.000 1.256 138 L HN -0.052 nan 8.230 nan 0.000 0.444 139 P HA 0.129 nan 4.420 nan 0.000 0.282 139 P C -0.169 177.094 177.300 -0.062 0.000 1.287 139 P CA -0.678 62.406 63.100 -0.027 0.000 0.792 139 P CB 0.859 32.551 31.700 -0.014 0.000 1.163 140 c N -0.498 118.055 118.600 -0.078 0.000 2.431 140 c HA 0.280 4.749 4.570 -0.167 0.000 0.397 140 c C 2.070 176.080 174.090 -0.134 0.000 1.436 140 c CA 2.043 58.301 56.329 -0.118 0.000 1.596 140 c CB -1.570 40.875 42.510 -0.108 0.000 2.550 140 c HN 0.985 nan 8.230 nan 0.000 0.596 141 G N 2.915 111.597 108.800 -0.197 0.000 2.225 141 G HA2 -0.203 3.656 3.960 -0.167 0.000 0.254 141 G HA3 -0.203 3.656 3.960 -0.167 0.000 0.254 141 G C 0.102 174.869 174.900 -0.222 0.000 0.988 141 G CA 0.291 45.261 45.100 -0.218 0.000 0.625 141 G HN 0.601 nan 8.290 nan 0.000 0.527 142 M N 0.529 120.012 119.600 -0.195 0.000 2.288 142 M HA 0.456 4.836 4.480 -0.167 0.000 0.334 142 M C 0.022 176.111 176.300 -0.353 0.000 1.150 142 M CA -0.628 54.530 55.300 -0.235 0.000 1.118 142 M CB 1.218 33.724 32.600 -0.157 0.000 1.501 142 M HN 0.240 nan 8.290 nan 0.000 0.462 143 N N 1.444 119.865 118.700 -0.465 0.000 2.461 143 N HA 0.269 4.909 4.740 -0.167 0.000 0.284 143 N C -1.568 173.848 175.510 -0.157 0.000 1.049 143 N CA -0.207 52.569 53.050 -0.456 0.000 0.889 143 N CB 1.300 39.242 38.487 -0.908 0.000 1.365 143 N HN 0.639 nan 8.380 nan 0.000 0.499 144 S N 2.201 117.934 115.700 0.054 0.000 2.457 144 S HA 0.869 5.239 4.470 -0.167 0.000 0.289 144 S C -0.227 174.678 174.600 0.507 0.000 1.163 144 S CA -0.754 57.652 58.200 0.343 0.000 1.078 144 S CB 1.427 64.907 63.200 0.466 0.000 0.987 144 S HN 0.657 nan 8.310 nan 0.000 0.482 145 A N 3.248 126.465 122.820 0.661 0.000 2.401 145 A HA 0.843 5.062 4.320 -0.167 0.000 0.310 145 A C -1.013 176.960 177.584 0.648 0.000 1.075 145 A CA -0.910 51.541 52.037 0.691 0.000 0.746 145 A CB 1.424 20.844 19.000 0.700 0.000 1.277 145 A HN 1.206 nan 8.150 nan 0.000 0.425 146 L N 2.905 124.462 121.223 0.556 0.000 2.491 146 L HA 0.760 5.000 4.340 -0.167 0.000 0.267 146 L C -1.608 175.387 176.870 0.209 0.000 0.971 146 L CA -0.562 54.318 54.840 0.066 0.000 0.857 146 L CB 1.336 43.040 42.059 -0.592 0.000 1.226 146 L HN 0.961 nan 8.230 nan 0.000 0.408 147 Y N 2.954 123.221 120.300 -0.055 0.000 2.744 147 Y HA 0.752 5.200 4.550 -0.171 0.000 0.330 147 Y C -1.950 173.881 175.900 -0.115 0.000 1.263 147 Y CA -1.523 56.556 58.100 -0.036 0.000 1.065 147 Y CB 1.273 39.789 38.460 0.093 0.000 1.306 147 Y HN 0.311 nan 8.280 nan 0.000 0.459 148 L N 1.922 123.183 121.223 0.063 0.000 2.346 148 L HA 0.751 4.991 4.340 -0.167 0.000 0.276 148 L C -0.608 176.267 176.870 0.008 0.000 1.006 148 L CA -0.765 54.008 54.840 -0.112 0.000 0.817 148 L CB 2.127 44.068 42.059 -0.197 0.000 1.272 148 L HN 0.720 nan 8.230 nan 0.000 0.421 149 S N 0.551 116.190 115.700 -0.101 0.000 2.536 149 S HA 0.229 4.598 4.470 -0.167 0.000 0.298 149 S C -0.215 174.281 174.600 -0.174 0.000 1.083 149 S CA -0.648 57.489 58.200 -0.106 0.000 0.995 149 S CB 2.119 65.229 63.200 -0.151 0.000 1.058 149 S HN 0.606 nan 8.310 nan 0.000 0.488 150 E N 2.579 122.691 120.200 -0.146 0.000 2.515 150 E HA 0.147 4.397 4.350 -0.167 0.000 0.315 150 E C -0.429 176.096 176.600 -0.125 0.000 1.523 150 E CA -0.104 56.215 56.400 -0.134 0.000 1.704 150 E CB -0.124 29.519 29.700 -0.095 0.000 1.395 150 E HN 0.508 nan 8.360 nan 0.000 0.490 151 M N 1.013 120.511 119.600 -0.170 0.000 2.226 151 M HA 0.060 4.440 4.480 -0.167 0.000 0.324 151 M C 0.692 176.985 176.300 -0.012 0.000 1.112 151 M CA -0.078 55.144 55.300 -0.130 0.000 1.176 151 M CB 0.509 32.928 32.600 -0.302 0.000 1.430 151 M HN 0.231 nan 8.290 nan 0.000 0.462 152 H N 2.684 121.757 119.070 0.004 0.000 2.764 152 H HA 0.097 4.553 4.556 -0.167 0.000 0.341 152 H C -1.979 173.435 175.328 0.142 0.000 1.072 152 H CA -1.233 54.848 56.048 0.055 0.000 1.444 152 H CB 1.090 30.883 29.762 0.052 0.000 1.458 152 H HN 0.346 nan 8.280 nan 0.000 0.572 153 P HA -0.123 nan 4.420 nan 0.000 0.218 153 P C 0.986 178.355 177.300 0.115 0.000 1.148 153 P CA 1.807 64.933 63.100 0.043 0.000 0.822 153 P CB 0.122 31.762 31.700 -0.099 0.000 0.784 154 T N -5.656 109.068 114.554 0.283 0.000 3.186 154 T HA 0.435 4.685 4.350 -0.167 0.000 0.257 154 T C 1.280 176.048 174.700 0.113 0.000 1.029 154 T CA 0.108 62.286 62.100 0.129 0.000 0.916 154 T CB -0.892 68.067 68.868 0.152 0.000 1.041 154 T HN 0.224 nan 8.240 nan 0.000 0.562 155 G N 1.328 110.287 108.800 0.265 0.000 2.225 155 G HA2 0.041 3.900 3.960 -0.167 0.000 0.267 155 G HA3 0.041 3.900 3.960 -0.167 0.000 0.267 155 G C 0.692 175.647 174.900 0.091 0.000 1.024 155 G CA 0.250 45.508 45.100 0.263 0.000 0.784 155 G HN 1.900 nan 8.290 nan 0.000 0.507 156 A N -1.554 121.202 122.820 -0.106 0.000 2.791 156 A HA -0.167 4.052 4.320 -0.167 0.000 0.292 156 A C 0.865 178.331 177.584 -0.196 0.000 1.487 156 A CA 2.431 54.190 52.037 -0.463 0.000 0.760 156 A CB -1.723 17.093 19.000 -0.306 0.000 1.031 156 A HN 1.970 nan 8.150 nan 0.000 0.503 157 K N 0.484 120.822 120.400 -0.102 0.000 2.491 157 K HA 0.336 4.556 4.320 -0.167 0.000 0.279 157 K C 0.631 177.189 176.600 -0.070 0.000 1.026 157 K CA 0.977 57.235 56.287 -0.048 0.000 1.070 157 K CB 0.107 32.598 32.500 -0.014 0.000 0.887 157 K HN 1.346 nan 8.250 nan 0.000 0.481 158 S N 2.065 117.729 115.700 -0.060 0.000 2.727 158 S HA 0.164 4.534 4.470 -0.167 0.000 0.278 158 S C 0.606 175.141 174.600 -0.107 0.000 1.186 158 S CA -0.928 57.226 58.200 -0.076 0.000 0.836 158 S CB 1.060 64.223 63.200 -0.061 0.000 1.186 158 S HN 0.721 nan 8.310 nan 0.000 0.499 159 K N -0.174 120.116 120.400 -0.183 0.000 2.034 159 K HA -0.175 4.044 4.320 -0.167 0.000 0.214 159 K C 1.030 177.392 176.600 -0.397 0.000 1.051 159 K CA 2.137 58.211 56.287 -0.355 0.000 0.931 159 K CB -0.527 31.647 32.500 -0.543 0.000 0.715 159 K HN 0.691 nan 8.250 nan 0.000 0.446 160 Y N -0.408 119.877 120.300 -0.025 0.000 2.466 160 Y HA 0.121 4.571 4.550 -0.168 0.000 0.272 160 Y C 0.475 176.362 175.900 -0.021 0.000 1.169 160 Y CA -0.035 58.054 58.100 -0.019 0.000 1.285 160 Y CB 0.192 38.648 38.460 -0.006 0.000 1.078 160 Y HN 0.141 nan 8.280 nan 0.000 0.523 161 N N 0.966 119.704 118.700 0.064 0.000 2.886 161 N HA 0.178 4.818 4.740 -0.167 0.000 0.285 161 N C -2.235 173.261 175.510 -0.023 0.000 1.706 161 N CA -2.384 50.679 53.050 0.021 0.000 0.904 161 N CB 0.699 39.205 38.487 0.030 0.000 1.224 161 N HN -0.097 nan 8.380 nan 0.000 0.488 162 P HA 0.018 nan 4.420 nan 0.000 0.221 162 P C 1.341 178.621 177.300 -0.033 0.000 1.150 162 P CA 0.715 63.782 63.100 -0.055 0.000 0.800 162 P CB 0.202 31.859 31.700 -0.071 0.000 0.787 163 G N 0.029 108.795 108.800 -0.057 0.000 2.421 163 G HA2 0.071 3.930 3.960 -0.167 0.000 0.216 163 G HA3 0.071 3.930 3.960 -0.167 0.000 0.216 163 G C 1.075 176.103 174.900 0.213 0.000 1.171 163 G CA 0.973 46.104 45.100 0.052 0.000 0.775 163 G HN 0.582 nan 8.290 nan 0.000 0.543 164 G N -0.176 108.692 108.800 0.113 0.000 2.564 164 G HA2 0.059 3.918 3.960 -0.167 0.000 0.273 164 G HA3 0.059 3.918 3.960 -0.167 0.000 0.273 164 G C 1.377 176.353 174.900 0.126 0.000 1.242 164 G CA 1.558 46.716 45.100 0.096 0.000 0.951 164 G HN 1.342 nan 8.290 nan 0.000 0.564 165 A N -1.742 121.060 122.820 -0.029 0.000 2.070 165 A HA 0.108 4.327 4.320 -0.167 0.000 0.220 165 A C 2.086 179.637 177.584 -0.055 0.000 1.159 165 A CA 2.389 54.254 52.037 -0.286 0.000 0.656 165 A CB -0.455 17.962 19.000 -0.972 0.000 0.800 165 A HN 1.348 nan 8.150 nan 0.000 0.453 166 Y N -1.363 118.901 120.300 -0.060 0.000 2.333 166 Y HA -0.213 4.237 4.550 -0.166 0.000 0.290 166 Y C 1.337 177.237 175.900 0.000 0.000 1.144 166 Y CA 1.825 59.911 58.100 -0.024 0.000 1.228 166 Y CB -0.129 38.318 38.460 -0.022 0.000 0.985 166 Y HN 0.423 nan 8.280 nan 0.000 0.542 167 Y N -0.811 119.619 120.300 0.217 0.000 2.507 167 Y HA 0.314 4.764 4.550 -0.167 0.000 0.254 167 Y C 1.549 177.485 175.900 0.060 0.000 1.171 167 Y CA 0.149 58.268 58.100 0.030 0.000 1.238 167 Y CB 0.607 39.003 38.460 -0.106 0.000 1.148 167 Y HN 0.097 nan 8.280 nan 0.000 0.525 168 G N 1.240 110.260 108.800 0.366 0.000 2.160 168 G HA2 -0.309 3.551 3.960 -0.167 0.000 0.244 168 G HA3 -0.309 3.551 3.960 -0.167 0.000 0.244 168 G C 0.321 175.507 174.900 0.477 0.000 1.022 168 G CA 0.341 45.776 45.100 0.559 0.000 0.741 168 G HN 0.423 nan 8.290 nan 0.000 0.508 169 T N -2.737 112.021 114.554 0.340 0.000 2.828 169 T HA 0.611 4.860 4.350 -0.167 0.000 0.290 169 T C 1.580 176.436 174.700 0.260 0.000 1.019 169 T CA 0.849 63.099 62.100 0.251 0.000 1.031 169 T CB 1.781 70.743 68.868 0.156 0.000 1.001 169 T HN 2.127 nan 8.240 nan 0.000 0.531 170 G N -0.066 108.848 108.800 0.190 0.000 2.131 170 G HA2 -0.243 3.617 3.960 -0.167 0.000 0.223 170 G HA3 -0.243 3.617 3.960 -0.167 0.000 0.223 170 G C -0.193 174.733 174.900 0.043 0.000 0.990 170 G CA -0.010 45.165 45.100 0.125 0.000 0.671 170 G HN 1.139 nan 8.290 nan 0.000 0.521 171 Y N 1.285 121.576 120.300 -0.016 0.000 2.702 171 Y HA 0.332 4.780 4.550 -0.169 0.000 0.336 171 Y C 1.073 176.987 175.900 0.023 0.000 1.235 171 Y CA 0.359 58.433 58.100 -0.043 0.000 1.492 171 Y CB 0.285 38.822 38.460 0.129 0.000 1.308 171 Y HN 0.968 nan 8.280 nan 0.000 0.589 172 c N 4.272 122.269 118.600 -1.004 0.000 3.311 172 c HA 0.875 5.345 4.570 -0.167 0.000 0.325 172 c C -1.298 172.294 174.090 -0.830 0.000 1.352 172 c CA -0.446 55.493 56.329 -0.651 0.000 1.308 172 c CB 1.266 43.604 42.510 -0.287 0.000 1.619 172 c HN 0.966 nan 8.230 nan 0.000 0.469 173 D N -0.001 120.161 120.400 -0.397 0.000 2.946 173 D HA 0.581 5.121 4.640 -0.167 0.000 0.337 173 D C 0.216 176.386 176.300 -0.216 0.000 1.332 173 D CA 0.005 53.855 54.000 -0.250 0.000 0.935 173 D CB 0.936 41.667 40.800 -0.116 0.000 1.440 173 D HN 1.067 nan 8.370 nan 0.000 0.540 174 A N -0.887 121.782 122.820 -0.252 0.000 2.259 174 A HA 0.031 4.251 4.320 -0.167 0.000 0.208 174 A C 1.075 178.494 177.584 -0.274 0.000 1.201 174 A CA 0.386 52.289 52.037 -0.223 0.000 0.824 174 A CB -0.469 18.419 19.000 -0.188 0.000 0.838 174 A HN 0.352 nan 8.150 nan 0.000 0.485 175 Q N -1.845 117.704 119.800 -0.419 0.000 2.392 175 Q HA 0.071 4.311 4.340 -0.167 0.000 0.203 175 Q C 0.636 176.272 176.000 -0.607 0.000 0.917 175 Q CA 0.482 55.889 55.803 -0.660 0.000 0.939 175 Q CB -0.607 27.343 28.738 -1.312 0.000 1.063 175 Q HN 0.619 nan 8.270 nan 0.000 0.516 176 c N 1.792 120.181 118.600 -0.352 0.000 4.235 176 c HA -0.177 4.293 4.570 -0.167 0.000 0.301 176 c C 0.157 174.189 174.090 -0.097 0.000 1.409 176 c CA -0.556 55.675 56.329 -0.165 0.000 2.024 176 c CB -3.018 39.432 42.510 -0.099 0.000 1.286 176 c HN 0.265 nan 8.230 nan 0.000 0.746 177 F N -0.337 119.623 119.950 0.018 0.000 2.496 177 F HA 0.379 4.805 4.527 -0.169 0.000 0.344 177 F C 0.822 176.530 175.800 -0.154 0.000 1.155 177 F CA -0.141 57.830 58.000 -0.049 0.000 1.302 177 F CB 0.329 39.385 39.000 0.093 0.000 1.159 177 F HN -0.030 nan 8.300 nan 0.000 0.595 178 V N 2.203 122.060 119.914 -0.095 0.000 2.408 178 V HA 0.332 4.352 4.120 -0.167 0.000 0.267 178 V C 0.104 176.010 176.094 -0.314 0.000 1.047 178 V CA -0.498 61.690 62.300 -0.187 0.000 0.937 178 V CB 0.595 32.298 31.823 -0.200 0.000 0.999 178 V HN 0.883 nan 8.190 nan 0.000 0.472 179 T N 3.618 118.090 114.554 -0.136 0.000 2.885 179 T HA 0.488 4.738 4.350 -0.167 0.000 0.285 179 T C -1.800 172.882 174.700 -0.030 0.000 1.019 179 T CA -2.136 59.925 62.100 -0.064 0.000 1.010 179 T CB 2.304 71.245 68.868 0.122 0.000 1.022 179 T HN 0.385 nan 8.240 nan 0.000 0.466 180 P HA 0.078 nan 4.420 nan 0.000 0.223 180 P C -0.345 176.778 177.300 -0.294 0.000 1.151 180 P CA 0.609 63.651 63.100 -0.096 0.000 0.787 180 P CB -0.019 31.685 31.700 0.008 0.000 0.788 181 F N -0.336 119.624 119.950 0.017 0.000 2.520 181 F HA 0.491 4.917 4.527 -0.168 0.000 0.322 181 F C 0.534 176.354 175.800 0.033 0.000 1.103 181 F CA -1.091 56.920 58.000 0.017 0.000 0.926 181 F CB 1.724 40.740 39.000 0.027 0.000 1.154 181 F HN -0.357 nan 8.300 nan 0.000 0.453 182 I N 2.793 123.456 120.570 0.154 0.000 2.498 182 I HA 0.280 4.350 4.170 -0.167 0.000 0.290 182 I C -0.374 175.803 176.117 0.100 0.000 1.032 182 I CA -0.878 60.485 61.300 0.105 0.000 1.073 182 I CB 1.693 39.708 38.000 0.024 0.000 1.251 182 I HN 0.573 nan 8.210 nan 0.000 0.426 183 N N 4.504 123.261 118.700 0.096 0.000 2.721 183 N HA -0.197 4.443 4.740 -0.167 0.000 0.249 183 N C 0.896 176.460 175.510 0.089 0.000 1.072 183 N CA 1.419 54.510 53.050 0.068 0.000 0.710 183 N CB -0.855 37.639 38.487 0.012 0.000 0.993 183 N HN 1.164 nan 8.380 nan 0.000 0.547 184 G N -1.573 107.312 108.800 0.141 0.000 2.168 184 G HA2 -0.305 3.555 3.960 -0.167 0.000 0.257 184 G HA3 -0.305 3.555 3.960 -0.167 0.000 0.257 184 G C -0.060 174.981 174.900 0.237 0.000 0.997 184 G CA 0.741 45.926 45.100 0.142 0.000 0.708 184 G HN 0.466 nan 8.290 nan 0.000 0.520 185 L N 0.006 121.388 121.223 0.265 0.000 2.365 185 L HA 0.680 4.920 4.340 -0.167 0.000 0.273 185 L C 1.166 178.076 176.870 0.066 0.000 1.000 185 L CA -0.835 54.121 54.840 0.193 0.000 0.819 185 L CB 1.916 44.022 42.059 0.078 0.000 1.284 185 L HN 0.166 nan 8.230 nan 0.000 0.418 186 G N 0.436 109.145 108.800 -0.151 0.000 2.321 186 G HA2 -0.088 3.771 3.960 -0.167 0.000 0.237 186 G HA3 -0.088 3.771 3.960 -0.167 0.000 0.237 186 G C 0.113 174.799 174.900 -0.358 0.000 1.282 186 G CA -0.069 44.665 45.100 -0.611 0.000 0.886 186 G HN 0.684 nan 8.290 nan 0.000 0.528 187 N N 2.604 121.079 118.700 -0.376 0.000 3.322 187 N HA 0.052 4.691 4.740 -0.167 0.000 0.290 187 N C 1.682 177.078 175.510 -0.190 0.000 1.297 187 N CA -0.808 52.114 53.050 -0.214 0.000 1.167 187 N CB 0.007 38.390 38.487 -0.173 0.000 1.434 187 N HN 0.287 nan 8.380 nan 0.000 0.526 188 I N 0.561 121.026 120.570 -0.175 0.000 2.248 188 I HA -0.232 3.837 4.170 -0.167 0.000 0.248 188 I C 1.254 177.304 176.117 -0.112 0.000 1.107 188 I CA 1.323 62.536 61.300 -0.144 0.000 1.373 188 I CB -0.690 37.234 38.000 -0.127 0.000 1.055 188 I HN 0.514 nan 8.210 nan 0.000 0.418 189 E N 0.326 120.465 120.200 -0.102 0.000 2.476 189 E HA 0.198 4.447 4.350 -0.167 0.000 0.191 189 E C 1.130 177.681 176.600 -0.083 0.000 1.064 189 E CA 0.378 56.728 56.400 -0.083 0.000 0.866 189 E CB -0.036 29.619 29.700 -0.075 0.000 0.952 189 E HN 0.565 nan 8.360 nan 0.000 0.492 190 G N 2.762 111.503 108.800 -0.097 0.000 2.323 190 G HA2 -0.333 3.526 3.960 -0.167 0.000 0.292 190 G HA3 -0.333 3.526 3.960 -0.167 0.000 0.292 190 G C -0.028 174.821 174.900 -0.085 0.000 1.040 190 G CA 0.421 45.465 45.100 -0.095 0.000 0.942 190 G HN 0.154 nan 8.290 nan 0.000 0.506 191 K N -0.392 119.954 120.400 -0.089 0.000 2.120 191 K HA 0.508 4.727 4.320 -0.167 0.000 0.245 191 K C 1.117 177.672 176.600 -0.075 0.000 1.024 191 K CA 0.109 56.345 56.287 -0.085 0.000 0.906 191 K CB 0.694 33.126 32.500 -0.113 0.000 1.051 191 K HN 0.304 nan 8.250 nan 0.000 0.491 192 G N -0.288 108.475 108.800 -0.061 0.000 2.410 192 G HA2 0.219 4.078 3.960 -0.167 0.000 0.330 192 G HA3 0.219 4.078 3.960 -0.167 0.000 0.330 192 G C -0.987 173.889 174.900 -0.040 0.000 1.142 192 G CA -0.427 44.651 45.100 -0.037 0.000 0.902 192 G HN 0.350 nan 8.290 nan 0.000 0.491 193 S N -0.165 115.528 115.700 -0.012 0.000 2.434 193 S HA 0.427 4.796 4.470 -0.167 0.000 0.318 193 S C -0.157 174.415 174.600 -0.048 0.000 1.062 193 S CA -0.715 57.473 58.200 -0.021 0.000 1.116 193 S CB -0.672 62.543 63.200 0.025 0.000 0.977 193 S HN 0.632 nan 8.310 nan 0.000 0.480 194 c N 4.763 123.343 118.600 -0.033 0.000 2.382 194 c HA 0.914 5.383 4.570 -0.167 0.000 0.327 194 c C 0.250 174.320 174.090 -0.034 0.000 1.250 194 c CA -0.968 55.344 56.329 -0.028 0.000 1.707 194 c CB -0.814 41.733 42.510 0.061 0.000 2.272 194 c HN 1.028 nan 8.230 nan 0.000 0.506 195 c N 2.022 120.574 118.600 -0.081 0.000 3.303 195 c HA 0.478 4.948 4.570 -0.167 0.000 0.340 195 c C -0.828 173.216 174.090 -0.077 0.000 1.274 195 c CA -0.935 55.351 56.329 -0.071 0.000 1.234 195 c CB 0.320 42.773 42.510 -0.094 0.000 1.532 195 c HN 0.849 nan 8.230 nan 0.000 0.483 196 N N 1.032 119.699 118.700 -0.055 0.000 2.345 196 N HA 0.409 5.048 4.740 -0.167 0.000 0.243 196 N C -0.073 175.420 175.510 -0.027 0.000 1.246 196 N CA 1.439 54.471 53.050 -0.030 0.000 0.863 196 N CB 0.929 39.396 38.487 -0.034 0.000 1.096 196 N HN 1.266 nan 8.380 nan 0.000 0.446 197 A N 1.880 124.717 122.820 0.027 0.000 2.488 197 A HA 0.441 4.661 4.320 -0.167 0.000 0.295 197 A C -0.877 176.793 177.584 0.144 0.000 1.045 197 A CA -0.656 51.411 52.037 0.050 0.000 0.703 197 A CB 1.363 20.347 19.000 -0.026 0.000 1.271 197 A HN 0.571 nan 8.150 nan 0.000 0.400 198 M N 2.442 122.126 119.600 0.140 0.000 2.055 198 M HA 0.433 4.812 4.480 -0.167 0.000 0.346 198 M C -1.384 175.060 176.300 0.241 0.000 1.074 198 M CA -0.562 54.849 55.300 0.186 0.000 1.009 198 M CB 0.244 32.906 32.600 0.103 0.000 1.423 198 M HN 0.486 nan 8.290 nan 0.000 0.410 199 D N 5.968 126.541 120.400 0.288 0.000 2.470 199 D HA 0.174 4.713 4.640 -0.167 0.000 0.226 199 D C 1.231 177.718 176.300 0.312 0.000 1.196 199 D CA 0.240 54.416 54.000 0.294 0.000 0.979 199 D CB 0.016 41.001 40.800 0.308 0.000 1.059 199 D HN 0.676 nan 8.370 nan 0.000 0.515 200 I N 0.431 121.188 120.570 0.311 0.000 2.127 200 I HA -0.135 3.935 4.170 -0.167 0.000 0.241 200 I C 0.990 177.389 176.117 0.471 0.000 1.075 200 I CA 1.032 62.529 61.300 0.328 0.000 1.334 200 I CB 0.169 38.300 38.000 0.217 0.000 1.040 200 I HN 0.383 nan 8.210 nan 0.000 0.405 201 W N 2.199 123.671 121.300 0.287 0.000 2.830 201 W HA 0.437 5.016 4.660 -0.134 0.000 0.335 201 W C -1.541 175.208 176.519 0.382 0.000 1.043 201 W CA -0.550 57.016 57.345 0.368 0.000 1.239 201 W CB 1.541 31.264 29.460 0.438 0.000 1.378 201 W HN -0.013 nan 8.180 nan 0.000 0.456 202 E N 4.489 124.714 120.200 0.041 0.000 2.316 202 E HA 0.641 4.890 4.350 -0.167 0.000 0.254 202 E C -0.755 175.629 176.600 -0.361 0.000 0.902 202 E CA -0.350 56.046 56.400 -0.007 0.000 0.801 202 E CB 1.813 31.719 29.700 0.344 0.000 1.270 202 E HN 0.458 nan 8.360 nan 0.000 0.414 203 A N 3.145 125.588 122.820 -0.629 0.000 2.610 203 A HA 0.695 4.914 4.320 -0.167 0.000 0.291 203 A C -1.306 176.113 177.584 -0.275 0.000 1.086 203 A CA -0.901 50.765 52.037 -0.619 0.000 0.677 203 A CB 1.488 19.651 19.000 -1.396 0.000 1.278 203 A HN 0.636 nan 8.150 nan 0.000 0.414 204 N N -1.402 117.231 118.700 -0.111 0.000 3.283 204 N HA 0.445 5.084 4.740 -0.167 0.000 0.338 204 N C 0.613 176.239 175.510 0.193 0.000 1.517 204 N CA 0.128 53.198 53.050 0.032 0.000 0.733 204 N CB 0.399 38.844 38.487 -0.069 0.000 1.797 204 N HN 0.722 nan 8.380 nan 0.000 0.637 205 S N -1.803 113.970 115.700 0.122 0.000 2.555 205 S HA 0.073 4.442 4.470 -0.167 0.000 0.230 205 S C 0.845 175.433 174.600 -0.020 0.000 0.978 205 S CA 0.171 58.411 58.200 0.067 0.000 0.934 205 S CB -0.297 62.911 63.200 0.012 0.000 0.766 205 S HN 0.464 nan 8.310 nan 0.000 0.533 206 R N 1.095 121.617 120.500 0.037 0.000 2.279 206 R HA 0.584 4.823 4.340 -0.167 0.000 0.195 206 R C 0.492 176.867 176.300 0.125 0.000 0.905 206 R CA 0.717 56.810 56.100 -0.012 0.000 1.044 206 R CB -0.244 30.006 30.300 -0.082 0.000 1.056 206 R HN 0.472 nan 8.270 nan 0.000 0.535 207 A N 0.091 123.013 122.820 0.169 0.000 2.604 207 A HA 0.608 4.828 4.320 -0.167 0.000 0.295 207 A C -1.246 176.209 177.584 -0.215 0.000 1.067 207 A CA -0.428 51.638 52.037 0.049 0.000 0.683 207 A CB 1.873 20.833 19.000 -0.067 0.000 1.281 207 A HN -0.031 nan 8.150 nan 0.000 0.407 208 S N 0.034 115.469 115.700 -0.442 0.000 2.594 208 S HA 0.641 5.010 4.470 -0.167 0.000 0.296 208 S C -1.266 173.291 174.600 -0.071 0.000 1.124 208 S CA -0.322 57.603 58.200 -0.457 0.000 1.011 208 S CB 0.755 63.466 63.200 -0.816 0.000 1.016 208 S HN 1.134 nan 8.310 nan 0.000 0.485 209 H N 2.660 121.692 119.070 -0.063 0.000 2.538 209 H HA 0.767 5.223 4.556 -0.167 0.000 0.353 209 H C -1.359 174.106 175.328 0.228 0.000 1.109 209 H CA -0.528 55.599 56.048 0.133 0.000 1.192 209 H CB 1.546 31.438 29.762 0.217 0.000 1.555 209 H HN 0.458 nan 8.280 nan 0.000 0.518 210 V N 3.268 123.147 119.914 -0.059 0.000 2.656 210 V HA 0.831 4.851 4.120 -0.167 0.000 0.307 210 V C -0.744 175.275 176.094 -0.124 0.000 1.051 210 V CA -0.259 62.081 62.300 0.066 0.000 0.893 210 V CB 1.396 33.326 31.823 0.179 0.000 0.999 210 V HN 1.012 nan 8.190 nan 0.000 0.426 211 A N 6.039 128.882 122.820 0.038 0.000 2.500 211 A HA 0.805 5.024 4.320 -0.167 0.000 0.288 211 A C -3.216 174.415 177.584 0.079 0.000 1.045 211 A CA -1.157 50.877 52.037 -0.005 0.000 0.830 211 A CB 1.950 20.948 19.000 -0.002 0.000 1.337 211 A HN 0.531 nan 8.150 nan 0.000 0.400 212 P HA 0.337 nan 4.420 nan 0.000 0.279 212 P C -1.099 176.263 177.300 0.104 0.000 1.239 212 P CA 0.268 63.464 63.100 0.160 0.000 0.789 212 P CB 0.578 32.422 31.700 0.241 0.000 0.933 213 H N 0.775 119.959 119.070 0.190 0.000 2.727 213 H HA 0.263 4.717 4.556 -0.169 0.000 0.330 213 H C 0.206 175.597 175.328 0.104 0.000 0.986 213 H CA -0.455 55.688 56.048 0.158 0.000 1.251 213 H CB 1.611 31.403 29.762 0.050 0.000 1.493 213 H HN 0.380 nan 8.280 nan 0.000 0.515 214 T N 0.355 115.011 114.554 0.169 0.000 2.928 214 T HA 0.547 4.796 4.350 -0.167 0.000 0.284 214 T C 0.421 175.102 174.700 -0.031 0.000 1.008 214 T CA -0.556 61.544 62.100 0.001 0.000 1.057 214 T CB 1.005 69.763 68.868 -0.182 0.000 1.018 214 T HN 0.507 nan 8.240 nan 0.000 0.493 215 c N 2.672 121.235 118.600 -0.061 0.000 2.889 215 c HA 0.578 5.048 4.570 -0.167 0.000 0.307 215 c C 1.022 175.049 174.090 -0.106 0.000 1.251 215 c CA -1.007 55.272 56.329 -0.085 0.000 1.593 215 c CB 1.405 43.871 42.510 -0.074 0.000 2.104 215 c HN 1.069 nan 8.230 nan 0.000 0.476 216 N N 0.358 118.978 118.700 -0.132 0.000 2.327 216 N HA 0.100 4.739 4.740 -0.167 0.000 0.231 216 N C -0.417 174.998 175.510 -0.159 0.000 1.130 216 N CA 0.107 53.075 53.050 -0.137 0.000 0.845 216 N CB -0.004 38.400 38.487 -0.138 0.000 1.073 216 N HN 0.449 nan 8.380 nan 0.000 0.496 217 K N 0.565 120.873 120.400 -0.153 0.000 2.371 217 K HA 0.356 4.575 4.320 -0.167 0.000 0.251 217 K C -0.524 176.039 176.600 -0.062 0.000 0.934 217 K CA -0.442 55.759 56.287 -0.143 0.000 0.798 217 K CB 2.484 34.858 32.500 -0.209 0.000 1.204 217 K HN 0.112 nan 8.250 nan 0.000 0.427 218 K N 0.843 121.226 120.400 -0.029 0.000 2.227 218 K HA 0.506 4.726 4.320 -0.167 0.000 0.280 218 K C 0.536 177.145 176.600 0.016 0.000 1.041 218 K CA -0.088 56.192 56.287 -0.011 0.000 0.905 218 K CB 1.052 33.547 32.500 -0.008 0.000 1.068 218 K HN 0.832 nan 8.250 nan 0.000 0.470 219 G N 2.272 111.073 108.800 0.001 0.000 2.598 219 G HA2 -0.295 3.565 3.960 -0.167 0.000 0.244 219 G HA3 -0.295 3.565 3.960 -0.167 0.000 0.244 219 G C -0.762 174.154 174.900 0.026 0.000 1.302 219 G CA -0.665 44.442 45.100 0.011 0.000 0.903 219 G HN 0.586 nan 8.290 nan 0.000 0.575 220 L N 0.423 121.668 121.223 0.036 0.000 2.313 220 L HA 0.658 4.897 4.340 -0.167 0.000 0.282 220 L C -0.249 176.663 176.870 0.070 0.000 1.092 220 L CA -0.931 53.924 54.840 0.024 0.000 0.831 220 L CB 0.459 42.517 42.059 -0.002 0.000 1.159 220 L HN 0.696 nan 8.230 nan 0.000 0.442 221 Y N 5.250 125.525 120.300 -0.042 0.000 2.335 221 Y HA 0.468 4.917 4.550 -0.168 0.000 0.338 221 Y C -1.017 174.860 175.900 -0.038 0.000 0.977 221 Y CA -0.834 57.244 58.100 -0.036 0.000 1.114 221 Y CB 1.371 39.806 38.460 -0.041 0.000 1.182 221 Y HN 0.490 nan 8.280 nan 0.000 0.463 222 L N 7.439 128.240 121.223 -0.705 0.000 2.268 222 L HA 0.300 4.540 4.340 -0.167 0.000 0.289 222 L C -0.091 176.410 176.870 -0.615 0.000 1.064 222 L CA -0.201 54.347 54.840 -0.486 0.000 0.824 222 L CB -0.103 41.756 42.059 -0.335 0.000 1.202 222 L HN 0.815 nan 8.230 nan 0.000 0.433 223 c N 1.593 120.050 118.600 -0.238 0.000 2.382 223 c HA 0.856 5.326 4.570 -0.167 0.000 0.363 223 c C 0.063 174.135 174.090 -0.029 0.000 1.213 223 c CA -0.836 55.487 56.329 -0.010 0.000 2.363 223 c CB 0.696 43.295 42.510 0.147 0.000 2.397 223 c HN 0.919 nan 8.230 nan 0.000 0.573 224 E N 1.435 121.652 120.200 0.028 0.000 2.317 224 E HA 0.598 4.848 4.350 -0.167 0.000 0.270 224 E C 0.502 177.116 176.600 0.024 0.000 0.885 224 E CA -0.209 56.194 56.400 0.004 0.000 0.760 224 E CB 1.332 31.025 29.700 -0.011 0.000 1.227 224 E HN 1.669 nan 8.360 nan 0.000 0.434 225 G N 2.610 111.416 108.800 0.010 0.000 2.651 225 G HA2 -0.400 3.460 3.960 -0.167 0.000 0.315 225 G HA3 -0.400 3.460 3.960 -0.167 0.000 0.315 225 G C 0.726 175.642 174.900 0.026 0.000 1.258 225 G CA 0.583 45.693 45.100 0.016 0.000 1.002 225 G HN 0.658 nan 8.290 nan 0.000 0.551 226 E N 1.452 121.669 120.200 0.028 0.000 2.418 226 E HA -0.025 4.225 4.350 -0.167 0.000 0.197 226 E C 2.461 179.080 176.600 0.032 0.000 1.026 226 E CA 1.082 57.501 56.400 0.032 0.000 0.862 226 E CB -0.174 29.544 29.700 0.030 0.000 0.799 226 E HN 0.754 nan 8.360 nan 0.000 0.518 227 E N -0.516 119.708 120.200 0.041 0.000 2.204 227 E HA -0.153 4.096 4.350 -0.167 0.000 0.195 227 E C 1.752 178.378 176.600 0.043 0.000 0.990 227 E CA 0.986 57.416 56.400 0.050 0.000 0.821 227 E CB -0.035 29.738 29.700 0.122 0.000 0.750 227 E HN 0.255 nan 8.360 nan 0.000 0.477 228 c N 0.526 119.149 118.600 0.038 0.000 2.594 228 c HA 0.337 4.807 4.570 -0.167 0.000 0.265 228 c C 1.439 175.538 174.090 0.015 0.000 1.351 228 c CA -0.470 55.871 56.329 0.020 0.000 1.744 228 c CB -0.922 41.596 42.510 0.014 0.000 1.890 228 c HN 0.346 nan 8.230 nan 0.000 0.551 229 A N -0.024 122.817 122.820 0.034 0.000 2.301 229 A HA 0.539 4.758 4.320 -0.167 0.000 0.287 229 A C 0.864 178.500 177.584 0.087 0.000 1.274 229 A CA -0.376 51.705 52.037 0.074 0.000 0.865 229 A CB -0.217 18.834 19.000 0.085 0.000 1.324 229 A HN 0.283 nan 8.150 nan 0.000 0.508 230 F N -0.398 119.555 119.950 0.004 0.000 2.161 230 F HA -0.123 4.303 4.527 -0.168 0.000 0.300 230 F C 1.712 177.514 175.800 0.003 0.000 1.089 230 F CA 2.219 60.222 58.000 0.005 0.000 1.282 230 F CB 0.299 39.306 39.000 0.012 0.000 1.010 230 F HN 0.520 nan 8.300 nan 0.000 0.485 231 E N 0.328 120.595 120.200 0.112 0.000 2.403 231 E HA 0.168 4.417 4.350 -0.167 0.000 0.188 231 E C 1.204 177.786 176.600 -0.029 0.000 1.056 231 E CA 0.423 56.839 56.400 0.028 0.000 0.892 231 E CB -0.314 29.442 29.700 0.093 0.000 1.049 231 E HN 0.465 nan 8.360 nan 0.000 0.465 232 G N 0.760 109.529 108.800 -0.051 0.000 2.928 232 G HA2 0.111 3.970 3.960 -0.167 0.000 0.163 232 G HA3 0.111 3.970 3.960 -0.167 0.000 0.163 232 G C 1.152 175.996 174.900 -0.092 0.000 1.573 232 G CA 0.317 45.386 45.100 -0.052 0.000 1.084 232 G HN 0.130 nan 8.290 nan 0.000 0.569 233 V N -3.015 116.844 119.914 -0.092 0.000 3.406 233 V HA 0.277 4.296 4.120 -0.167 0.000 0.263 233 V C 0.538 176.558 176.094 -0.123 0.000 1.172 233 V CA -0.188 62.032 62.300 -0.134 0.000 1.140 233 V CB -1.147 30.557 31.823 -0.197 0.000 0.784 233 V HN 0.385 nan 8.190 nan 0.000 0.467 234 c N 0.812 119.346 118.600 -0.111 0.000 2.802 234 c HA 0.599 5.069 4.570 -0.167 0.000 0.307 234 c C -0.442 173.571 174.090 -0.129 0.000 1.222 234 c CA -0.617 55.650 56.329 -0.102 0.000 1.580 234 c CB 1.457 43.914 42.510 -0.088 0.000 2.119 234 c HN 0.586 nan 8.230 nan 0.000 0.479 235 D N 1.222 121.577 120.400 -0.076 0.000 2.422 235 D HA 0.192 4.732 4.640 -0.167 0.000 0.227 235 D C 0.972 177.305 176.300 0.054 0.000 1.190 235 D CA 0.139 54.098 54.000 -0.068 0.000 0.905 235 D CB 0.528 41.342 40.800 0.024 0.000 1.034 235 D HN 0.445 nan 8.370 nan 0.000 0.507 236 K N 2.372 122.734 120.400 -0.063 0.000 2.057 236 K HA -0.122 4.098 4.320 -0.167 0.000 0.207 236 K C 1.196 177.901 176.600 0.175 0.000 1.049 236 K CA 0.967 57.279 56.287 0.042 0.000 0.931 236 K CB 0.070 32.597 32.500 0.045 0.000 0.714 236 K HN 0.322 nan 8.250 nan 0.000 0.440 237 N N -0.130 118.642 118.700 0.120 0.000 2.250 237 N HA -0.011 4.628 4.740 -0.167 0.000 0.181 237 N C 0.810 176.278 175.510 -0.070 0.000 1.017 237 N CA 1.159 54.266 53.050 0.094 0.000 0.866 237 N CB -0.132 38.440 38.487 0.141 0.000 0.985 237 N HN 0.319 nan 8.380 nan 0.000 0.429 238 G N -0.154 108.488 108.800 -0.263 0.000 2.829 238 G HA2 -0.255 3.605 3.960 -0.167 0.000 0.628 238 G HA3 -0.255 3.605 3.960 -0.167 0.000 0.628 238 G C -0.431 174.263 174.900 -0.345 0.000 1.412 238 G CA -0.311 44.381 45.100 -0.681 0.000 0.864 238 G HN 0.488 nan 8.290 nan 0.000 0.544 239 c N 2.384 120.702 118.600 -0.470 0.000 2.176 239 c HA 0.739 5.209 4.570 -0.167 0.000 0.329 239 c C 1.302 175.313 174.090 -0.132 0.000 1.113 239 c CA 0.514 56.599 56.329 -0.407 0.000 1.562 239 c CB -1.260 40.721 42.510 -0.881 0.000 2.040 239 c HN 1.687 nan 8.230 nan 0.000 0.460 240 G N 5.133 113.950 108.800 0.029 0.000 2.432 240 G HA2 0.385 4.244 3.960 -0.167 0.000 0.257 240 G HA3 0.385 4.244 3.960 -0.167 0.000 0.257 240 G C -0.883 174.198 174.900 0.301 0.000 1.238 240 G CA -0.299 44.858 45.100 0.096 0.000 0.838 240 G HN 0.898 nan 8.290 nan 0.000 0.547 241 W N 3.943 125.171 121.300 -0.120 0.000 2.543 241 W HA 0.465 5.020 4.660 -0.177 0.000 0.318 241 W C -1.351 175.174 176.519 0.011 0.000 1.002 241 W CA -0.849 56.485 57.345 -0.018 0.000 1.302 241 W CB 1.747 31.136 29.460 -0.117 0.000 1.299 241 W HN 0.496 nan 8.180 nan 0.000 0.424 242 N N 4.780 123.372 118.700 -0.180 0.000 2.503 242 N HA 0.021 4.661 4.740 -0.167 0.000 0.287 242 N C 0.809 176.079 175.510 -0.399 0.000 1.096 242 N CA -0.160 52.806 53.050 -0.141 0.000 0.936 242 N CB 1.011 39.563 38.487 0.110 0.000 1.570 242 N HN 0.597 nan 8.380 nan 0.000 0.504 243 N N 2.965 121.251 118.700 -0.690 0.000 2.094 243 N HA -0.243 4.397 4.740 -0.167 0.000 0.191 243 N C 0.873 175.989 175.510 -0.657 0.000 1.023 243 N CA 1.528 53.821 53.050 -1.261 0.000 0.857 243 N CB -0.451 37.109 38.487 -1.546 0.000 1.013 243 N HN 0.543 nan 8.380 nan 0.000 0.426 244 Y N 1.252 121.352 120.300 -0.333 0.000 2.181 244 Y HA -0.001 4.448 4.550 -0.168 0.000 0.288 244 Y C 2.763 178.572 175.900 -0.151 0.000 1.146 244 Y CA 1.255 59.242 58.100 -0.189 0.000 1.164 244 Y CB -0.168 38.223 38.460 -0.116 0.000 0.982 244 Y HN 0.048 nan 8.280 nan 0.000 0.515 245 R N -0.300 120.213 120.500 0.023 0.000 2.235 245 R HA -0.040 4.200 4.340 -0.167 0.000 0.213 245 R C 1.371 177.668 176.300 -0.004 0.000 1.059 245 R CA 1.259 57.379 56.100 0.033 0.000 0.997 245 R CB -0.194 30.154 30.300 0.080 0.000 0.884 245 R HN 0.319 nan 8.270 nan 0.000 0.462 246 V N -1.651 118.202 119.914 -0.103 0.000 3.249 246 V HA 0.233 4.253 4.120 -0.167 0.000 0.338 246 V C 0.026 176.064 176.094 -0.093 0.000 1.363 246 V CA -0.322 61.936 62.300 -0.070 0.000 1.205 246 V CB -0.424 31.351 31.823 -0.080 0.000 1.164 246 V HN 0.322 nan 8.190 nan 0.000 0.458 247 N N 0.045 118.687 118.700 -0.096 0.000 2.758 247 N HA -0.165 4.474 4.740 -0.167 0.000 0.248 247 N C -0.596 174.838 175.510 -0.126 0.000 1.076 247 N CA 1.029 54.036 53.050 -0.072 0.000 0.696 247 N CB -1.373 37.106 38.487 -0.013 0.000 0.979 247 N HN 0.552 nan 8.380 nan 0.000 0.550 248 V N 1.488 121.242 119.914 -0.265 0.000 2.320 248 V HA 0.265 4.285 4.120 -0.167 0.000 0.268 248 V C 1.444 177.290 176.094 -0.413 0.000 1.021 248 V CA 0.080 62.199 62.300 -0.302 0.000 0.813 248 V CB 0.885 32.451 31.823 -0.428 0.000 1.054 248 V HN 0.500 nan 8.190 nan 0.000 0.444 249 T N -1.698 112.681 114.554 -0.291 0.000 3.100 249 T HA -0.031 4.218 4.350 -0.167 0.000 0.253 249 T C 0.851 175.435 174.700 -0.194 0.000 1.118 249 T CA 0.827 62.696 62.100 -0.385 0.000 1.058 249 T CB -0.116 68.712 68.868 -0.067 0.000 0.953 249 T HN 0.632 nan 8.240 nan 0.000 0.515 250 D N -0.554 119.798 120.400 -0.080 0.000 2.463 250 D HA 0.054 4.594 4.640 -0.167 0.000 0.224 250 D C 0.953 177.342 176.300 0.148 0.000 1.174 250 D CA -0.639 53.366 54.000 0.010 0.000 0.829 250 D CB -0.631 40.111 40.800 -0.096 0.000 0.993 250 D HN 0.400 nan 8.370 nan 0.000 0.497 251 Y N 0.576 120.861 120.300 -0.025 0.000 2.314 251 Y HA 0.159 4.603 4.550 -0.177 0.000 0.294 251 Y C -0.435 175.516 175.900 0.084 0.000 1.119 251 Y CA 0.433 58.538 58.100 0.007 0.000 1.179 251 Y CB 0.301 38.681 38.460 -0.134 0.000 1.025 251 Y HN 0.011 nan 8.280 nan 0.000 0.541 252 Y N 0.120 120.361 120.300 -0.098 0.000 2.362 252 Y HA 0.565 5.008 4.550 -0.179 0.000 0.326 252 Y C -0.280 175.229 175.900 -0.652 0.000 1.083 252 Y CA -0.277 57.624 58.100 -0.331 0.000 1.073 252 Y CB 1.325 39.667 38.460 -0.197 0.000 1.211 252 Y HN 0.135 nan 8.280 nan 0.000 0.433 253 G N 4.037 112.098 108.800 -1.232 0.000 2.315 253 G HA2 0.215 4.075 3.960 -0.167 0.000 0.294 253 G HA3 0.215 4.075 3.960 -0.167 0.000 0.294 253 G C -1.854 172.487 174.900 -0.931 0.000 1.300 253 G CA -1.413 42.772 45.100 -1.526 0.000 0.843 253 G HN 0.561 nan 8.290 nan 0.000 0.527 254 R N 0.377 120.554 120.500 -0.538 0.000 2.325 254 R HA 0.529 4.769 4.340 -0.167 0.000 0.323 254 R C 0.467 176.869 176.300 0.170 0.000 1.177 254 R CA 0.871 56.900 56.100 -0.118 0.000 1.018 254 R CB 0.240 30.507 30.300 -0.055 0.000 1.070 254 R HN 1.539 nan 8.270 nan 0.000 0.495 255 G N 1.175 110.089 108.800 0.190 0.000 2.321 255 G HA2 -0.107 3.753 3.960 -0.167 0.000 0.339 255 G HA3 -0.107 3.753 3.960 -0.167 0.000 0.339 255 G C -0.027 174.969 174.900 0.160 0.000 1.518 255 G CA -0.894 44.330 45.100 0.205 0.000 0.994 255 G HN 0.517 nan 8.290 nan 0.000 0.668 256 E N -0.083 120.142 120.200 0.043 0.000 2.338 256 E HA -0.113 4.136 4.350 -0.167 0.000 0.197 256 E C 2.030 178.593 176.600 -0.063 0.000 1.007 256 E CA 1.080 57.476 56.400 -0.006 0.000 0.849 256 E CB 0.194 29.884 29.700 -0.017 0.000 0.774 256 E HN 0.647 nan 8.360 nan 0.000 0.506 257 E N 0.495 120.605 120.200 -0.150 0.000 2.511 257 E HA -0.069 4.181 4.350 -0.167 0.000 0.196 257 E C -0.168 176.143 176.600 -0.482 0.000 1.066 257 E CA 0.250 56.456 56.400 -0.322 0.000 0.871 257 E CB -0.032 29.419 29.700 -0.416 0.000 0.863 257 E HN 0.068 nan 8.360 nan 0.000 0.520 258 F N 1.254 121.136 119.950 -0.114 0.000 2.458 258 F HA 0.360 4.786 4.527 -0.168 0.000 0.330 258 F C 1.550 177.220 175.800 -0.216 0.000 1.082 258 F CA -1.044 56.858 58.000 -0.164 0.000 0.995 258 F CB 1.708 40.588 39.000 -0.200 0.000 1.170 258 F HN -0.328 nan 8.300 nan 0.000 0.478 259 K N 0.683 121.021 120.400 -0.103 0.000 2.148 259 K HA 0.038 4.258 4.320 -0.167 0.000 0.204 259 K C -0.049 176.357 176.600 -0.323 0.000 1.050 259 K CA 0.988 57.141 56.287 -0.222 0.000 0.942 259 K CB 0.029 32.349 32.500 -0.300 0.000 0.724 259 K HN 0.238 nan 8.250 nan 0.000 0.446 260 V N 3.064 122.698 119.914 -0.467 0.000 2.313 260 V HA 0.094 4.113 4.120 -0.167 0.000 0.278 260 V C -0.539 175.232 176.094 -0.538 0.000 1.017 260 V CA -1.042 60.907 62.300 -0.585 0.000 0.823 260 V CB 0.999 32.293 31.823 -0.881 0.000 1.010 260 V HN 0.168 nan 8.190 nan 0.000 0.443 261 N N 3.491 121.984 118.700 -0.344 0.000 2.437 261 N HA 0.096 4.736 4.740 -0.167 0.000 0.243 261 N C 1.268 176.649 175.510 -0.216 0.000 1.041 261 N CA 0.069 52.989 53.050 -0.216 0.000 0.940 261 N CB 1.571 40.017 38.487 -0.068 0.000 1.133 261 N HN 0.722 nan 8.380 nan 0.000 0.506 262 T N 0.972 115.338 114.554 -0.314 0.000 3.163 262 T HA -0.025 4.224 4.350 -0.167 0.000 0.260 262 T C 1.464 176.174 174.700 0.017 0.000 1.156 262 T CA 0.135 62.163 62.100 -0.119 0.000 1.072 262 T CB -0.084 68.630 68.868 -0.255 0.000 0.937 262 T HN 0.255 nan 8.240 nan 0.000 0.528 263 L N 0.371 121.589 121.223 -0.009 0.000 2.465 263 L HA 0.359 4.599 4.340 -0.167 0.000 0.224 263 L C 0.910 177.812 176.870 0.055 0.000 1.145 263 L CA 1.086 55.942 54.840 0.026 0.000 0.834 263 L CB -0.689 41.381 42.059 0.019 0.000 0.944 263 L HN 0.352 nan 8.230 nan 0.000 0.451 264 K N -0.920 119.532 120.400 0.086 0.000 2.395 264 K HA 0.467 4.687 4.320 -0.167 0.000 0.247 264 K C -2.480 174.232 176.600 0.187 0.000 0.973 264 K CA -2.024 54.326 56.287 0.105 0.000 0.828 264 K CB 1.616 34.167 32.500 0.085 0.000 1.272 264 K HN -0.314 nan 8.250 nan 0.000 0.439 265 P HA 0.149 nan 4.420 nan 0.000 0.272 265 P C -1.084 176.320 177.300 0.173 0.000 1.230 265 P CA -0.120 63.011 63.100 0.051 0.000 0.788 265 P CB 0.263 31.961 31.700 -0.004 0.000 0.949 266 F N -2.879 117.091 119.950 0.033 0.000 2.745 266 F HA 0.683 5.090 4.527 -0.201 0.000 0.316 266 F C -0.966 174.825 175.800 -0.015 0.000 1.155 266 F CA -0.991 57.028 58.000 0.033 0.000 0.937 266 F CB 0.491 39.536 39.000 0.074 0.000 1.361 266 F HN -0.007 nan 8.300 nan 0.000 0.472 267 T N 1.543 116.207 114.554 0.184 0.000 2.823 267 T HA 0.658 4.907 4.350 -0.167 0.000 0.279 267 T C -1.071 173.585 174.700 -0.073 0.000 0.998 267 T CA -0.595 61.472 62.100 -0.055 0.000 0.994 267 T CB 1.705 70.546 68.868 -0.045 0.000 0.960 267 T HN 0.567 nan 8.240 nan 0.000 0.448 268 V N 3.884 123.513 119.914 -0.475 0.000 2.407 268 V HA 0.431 4.451 4.120 -0.167 0.000 0.291 268 V C -0.258 175.452 176.094 -0.639 0.000 1.018 268 V CA -0.787 61.132 62.300 -0.635 0.000 0.842 268 V CB 1.510 32.722 31.823 -1.019 0.000 0.996 268 V HN 0.698 nan 8.190 nan 0.000 0.426 269 V N 3.952 123.412 119.914 -0.757 0.000 2.435 269 V HA 0.592 4.611 4.120 -0.167 0.000 0.290 269 V C 0.205 175.903 176.094 -0.659 0.000 1.030 269 V CA -0.188 61.645 62.300 -0.777 0.000 0.881 269 V CB 1.940 32.855 31.823 -1.513 0.000 0.983 269 V HN 0.923 nan 8.190 nan 0.000 0.445 270 T N 5.245 119.620 114.554 -0.298 0.000 2.890 270 T HA 0.457 4.707 4.350 -0.167 0.000 0.295 270 T C -0.624 173.911 174.700 -0.275 0.000 0.993 270 T CA -0.552 61.374 62.100 -0.290 0.000 0.979 270 T CB 1.166 69.967 68.868 -0.113 0.000 0.967 270 T HN 0.685 nan 8.240 nan 0.000 0.441 271 Q N 1.952 121.542 119.800 -0.350 0.000 2.316 271 Q HA 0.490 4.729 4.340 -0.167 0.000 0.264 271 Q C -1.083 174.689 176.000 -0.380 0.000 0.987 271 Q CA -0.694 55.015 55.803 -0.158 0.000 0.852 271 Q CB 1.771 30.555 28.738 0.077 0.000 1.287 271 Q HN 0.578 nan 8.270 nan 0.000 0.448 272 F N 2.896 122.905 119.950 0.097 0.000 2.329 272 F HA 0.296 4.722 4.527 -0.168 0.000 0.362 272 F C -0.292 175.529 175.800 0.036 0.000 1.113 272 F CA -0.500 57.539 58.000 0.066 0.000 1.212 272 F CB 0.323 39.380 39.000 0.096 0.000 1.509 272 F HN 0.238 nan 8.300 nan 0.000 0.546 273 L N 3.240 124.512 121.223 0.083 0.000 2.290 273 L HA 0.648 4.888 4.340 -0.167 0.000 0.284 273 L C 0.447 177.338 176.870 0.035 0.000 1.078 273 L CA -0.575 54.289 54.840 0.039 0.000 0.815 273 L CB 0.883 42.937 42.059 -0.009 0.000 1.162 273 L HN 0.555 nan 8.230 nan 0.000 0.435 274 A N 2.997 125.825 122.820 0.015 0.000 2.311 274 A HA 0.615 4.835 4.320 -0.167 0.000 0.334 274 A C -0.278 177.304 177.584 -0.004 0.000 1.139 274 A CA -0.785 51.258 52.037 0.010 0.000 0.830 274 A CB 1.066 20.065 19.000 -0.002 0.000 1.234 274 A HN 0.794 nan 8.150 nan 0.000 0.483 275 N N 0.237 118.938 118.700 0.001 0.000 2.374 275 N HA 0.148 4.787 4.740 -0.167 0.000 0.284 275 N C 0.323 175.830 175.510 -0.006 0.000 1.280 275 N CA -0.378 52.670 53.050 -0.003 0.000 0.963 275 N CB 0.260 38.748 38.487 0.001 0.000 1.141 275 N HN 0.540 nan 8.380 nan 0.000 0.565 276 R N -1.021 119.476 120.500 -0.005 0.000 2.323 276 R HA 0.128 4.367 4.340 -0.167 0.000 0.198 276 R C 0.602 176.901 176.300 -0.002 0.000 0.988 276 R CA 0.339 56.436 56.100 -0.005 0.000 1.041 276 R CB -0.081 30.217 30.300 -0.004 0.000 0.926 276 R HN 0.516 nan 8.270 nan 0.000 0.476 277 R N -0.802 119.698 120.500 0.000 0.000 2.432 277 R HA 0.116 4.356 4.340 -0.167 0.000 0.260 277 R C 0.736 177.039 176.300 0.005 0.000 0.935 277 R CA 0.462 56.563 56.100 0.003 0.000 1.080 277 R CB 1.006 31.308 30.300 0.003 0.000 1.155 277 R HN 0.278 nan 8.270 nan 0.000 0.531 278 G N 1.215 110.017 108.800 0.003 0.000 2.141 278 G HA2 -0.230 3.629 3.960 -0.167 0.000 0.242 278 G HA3 -0.230 3.629 3.960 -0.167 0.000 0.242 278 G C -0.263 174.647 174.900 0.017 0.000 0.982 278 G CA -0.163 44.942 45.100 0.008 0.000 0.662 278 G HN 0.029 nan 8.290 nan 0.000 0.527 279 K N 0.051 120.460 120.400 0.015 0.000 2.159 279 K HA 0.587 4.807 4.320 -0.167 0.000 0.266 279 K C 0.264 176.882 176.600 0.030 0.000 0.975 279 K CA -1.277 55.023 56.287 0.021 0.000 0.865 279 K CB 1.994 34.502 32.500 0.013 0.000 1.087 279 K HN 0.253 nan 8.250 nan 0.000 0.446 280 L N 2.731 123.982 121.223 0.047 0.000 2.540 280 L HA -0.053 4.187 4.340 -0.167 0.000 0.276 280 L C 1.321 178.224 176.870 0.055 0.000 1.212 280 L CA 1.062 55.945 54.840 0.071 0.000 0.893 280 L CB 0.216 42.339 42.059 0.107 0.000 1.138 280 L HN 0.846 nan 8.230 nan 0.000 0.491 281 E N 3.791 124.017 120.200 0.043 0.000 2.414 281 E HA 0.142 4.392 4.350 -0.167 0.000 0.208 281 E C -0.405 176.200 176.600 0.008 0.000 0.820 281 E CA 0.067 56.482 56.400 0.026 0.000 1.143 281 E CB 0.599 30.303 29.700 0.008 0.000 1.150 281 E HN 0.663 nan 8.360 nan 0.000 0.540 282 K N 0.784 121.176 120.400 -0.015 0.000 2.502 282 K HA 0.507 4.726 4.320 -0.167 0.000 0.257 282 K C -1.069 175.464 176.600 -0.112 0.000 0.938 282 K CA -0.615 55.621 56.287 -0.085 0.000 0.819 282 K CB 2.595 35.018 32.500 -0.129 0.000 1.333 282 K HN -0.012 nan 8.250 nan 0.000 0.434 283 I N 2.038 122.479 120.570 -0.214 0.000 2.389 283 I HA 0.233 4.302 4.170 -0.167 0.000 0.288 283 I C -0.481 175.401 176.117 -0.392 0.000 0.999 283 I CA -0.588 60.518 61.300 -0.322 0.000 1.129 283 I CB 1.301 39.123 38.000 -0.297 0.000 1.288 283 I HN 0.522 nan 8.210 nan 0.000 0.444 284 H N 6.546 125.347 119.070 -0.448 0.000 2.539 284 H HA 0.539 5.010 4.556 -0.141 0.000 0.332 284 H C -1.037 174.109 175.328 -0.303 0.000 1.031 284 H CA -1.048 54.776 56.048 -0.374 0.000 1.206 284 H CB 1.480 31.119 29.762 -0.204 0.000 1.446 284 H HN 0.519 nan 8.280 nan 0.000 0.496 285 R N 5.586 125.873 120.500 -0.355 0.000 2.387 285 R HA 0.304 4.544 4.340 -0.167 0.000 0.314 285 R C -1.830 174.272 176.300 -0.330 0.000 0.958 285 R CA -0.488 55.376 56.100 -0.392 0.000 0.846 285 R CB 0.080 30.281 30.300 -0.166 0.000 1.147 285 R HN 0.434 nan 8.270 nan 0.000 0.447 286 F N 1.421 120.997 119.950 -0.623 0.000 2.664 286 F HA 0.676 5.167 4.527 -0.060 0.000 0.317 286 F C -1.625 173.839 175.800 -0.560 0.000 1.108 286 F CA -1.353 56.396 58.000 -0.418 0.000 0.957 286 F CB 1.090 39.877 39.000 -0.355 0.000 1.365 286 F HN 0.332 nan 8.300 nan 0.000 0.475 287 Y N 0.123 120.498 120.300 0.125 0.000 2.598 287 Y HA 0.785 5.251 4.550 -0.141 0.000 0.340 287 Y C -0.738 175.214 175.900 0.088 0.000 1.038 287 Y CA -1.515 56.613 58.100 0.047 0.000 1.100 287 Y CB 2.177 40.699 38.460 0.104 0.000 1.281 287 Y HN 0.553 nan 8.280 nan 0.000 0.488 288 V N 1.468 121.508 119.914 0.209 0.000 2.638 288 V HA 0.518 4.537 4.120 -0.167 0.000 0.306 288 V C -1.058 175.144 176.094 0.180 0.000 1.052 288 V CA -0.864 61.535 62.300 0.165 0.000 0.885 288 V CB 1.717 33.609 31.823 0.115 0.000 0.999 288 V HN 0.761 nan 8.190 nan 0.000 0.424 289 Q N 2.283 122.166 119.800 0.139 0.000 2.268 289 Q HA 0.400 4.639 4.340 -0.167 0.000 0.266 289 Q C -1.149 174.901 176.000 0.083 0.000 1.006 289 Q CA -0.479 55.399 55.803 0.126 0.000 0.824 289 Q CB 1.675 30.472 28.738 0.098 0.000 1.306 289 Q HN 0.821 nan 8.270 nan 0.000 0.424 290 D N 3.018 123.464 120.400 0.077 0.000 2.772 290 D HA -0.194 4.346 4.640 -0.167 0.000 0.233 290 D C 0.593 176.926 176.300 0.054 0.000 1.143 290 D CA 1.801 55.835 54.000 0.056 0.000 0.700 290 D CB -1.262 39.564 40.800 0.044 0.000 1.076 290 D HN 1.113 nan 8.370 nan 0.000 0.430 291 G N -0.536 108.302 108.800 0.063 0.000 2.155 291 G HA2 -0.374 3.486 3.960 -0.167 0.000 0.257 291 G HA3 -0.374 3.486 3.960 -0.167 0.000 0.257 291 G C 0.225 175.170 174.900 0.075 0.000 0.983 291 G CA 0.913 46.051 45.100 0.064 0.000 0.676 291 G HN 0.490 nan 8.290 nan 0.000 0.528 292 K N 0.103 120.551 120.400 0.080 0.000 2.292 292 K HA 0.575 4.795 4.320 -0.167 0.000 0.257 292 K C 0.279 176.943 176.600 0.106 0.000 0.940 292 K CA -0.967 55.369 56.287 0.082 0.000 0.811 292 K CB 2.781 35.318 32.500 0.062 0.000 1.120 292 K HN 0.013 nan 8.250 nan 0.000 0.428 293 V N 4.489 124.472 119.914 0.115 0.000 2.585 293 V HA 0.069 4.089 4.120 -0.167 0.000 0.296 293 V C 0.255 176.425 176.094 0.127 0.000 1.035 293 V CA 0.140 62.520 62.300 0.133 0.000 1.084 293 V CB 0.182 32.062 31.823 0.095 0.000 0.953 293 V HN 0.598 nan 8.190 nan 0.000 0.483 294 I N 4.985 125.668 120.570 0.189 0.000 2.371 294 I HA 0.302 4.372 4.170 -0.167 0.000 0.282 294 I C 0.476 176.770 176.117 0.296 0.000 1.031 294 I CA -0.454 60.967 61.300 0.202 0.000 1.180 294 I CB 0.861 38.956 38.000 0.159 0.000 1.336 294 I HN 0.579 nan 8.210 nan 0.000 0.467 295 E N 3.324 123.650 120.200 0.211 0.000 2.425 295 E HA 0.068 4.318 4.350 -0.167 0.000 0.258 295 E C 0.187 176.988 176.600 0.334 0.000 1.151 295 E CA -0.028 56.481 56.400 0.181 0.000 0.958 295 E CB 0.856 30.621 29.700 0.108 0.000 0.968 295 E HN 0.475 nan 8.360 nan 0.000 0.451 296 S N 0.591 116.405 115.700 0.190 0.000 2.579 296 S HA 0.171 4.541 4.470 -0.167 0.000 0.275 296 S C -0.087 174.425 174.600 -0.147 0.000 1.345 296 S CA -0.692 57.486 58.200 -0.037 0.000 1.031 296 S CB -0.035 63.030 63.200 -0.225 0.000 0.892 296 S HN 0.323 nan 8.310 nan 0.000 0.529 297 F N 2.251 122.046 119.950 -0.259 0.000 2.435 297 F HA 0.568 4.995 4.527 -0.167 0.000 0.316 297 F C -0.368 175.335 175.800 -0.162 0.000 1.220 297 F CA -1.061 56.812 58.000 -0.212 0.000 1.241 297 F CB -0.077 38.609 39.000 -0.524 0.000 1.234 297 F HN 0.409 nan 8.300 nan 0.000 0.569 298 Y N -0.634 119.701 120.300 0.058 0.000 2.496 298 Y HA 0.391 4.843 4.550 -0.163 0.000 0.331 298 Y C 0.657 176.581 175.900 0.040 0.000 1.140 298 Y CA -0.996 57.034 58.100 -0.118 0.000 1.166 298 Y CB 1.464 39.667 38.460 -0.428 0.000 1.249 298 Y HN 0.876 nan 8.280 nan 0.000 0.479 299 T N -1.064 113.567 114.554 0.127 0.000 2.906 299 T HA 0.053 4.303 4.350 -0.167 0.000 0.320 299 T C 0.082 174.893 174.700 0.184 0.000 1.088 299 T CA -0.210 61.973 62.100 0.138 0.000 1.120 299 T CB 0.245 69.230 68.868 0.195 0.000 1.000 299 T HN 0.675 nan 8.240 nan 0.000 0.550 300 N N 0.384 119.164 118.700 0.134 0.000 2.622 300 N HA 0.208 4.848 4.740 -0.167 0.000 0.293 300 N C -1.206 174.360 175.510 0.095 0.000 1.788 300 N CA -0.504 52.627 53.050 0.136 0.000 0.860 300 N CB 0.375 38.920 38.487 0.096 0.000 1.388 300 N HN 0.787 nan 8.380 nan 0.000 0.496 301 K N 0.451 120.918 120.400 0.112 0.000 2.482 301 K HA 0.240 4.460 4.320 -0.167 0.000 0.251 301 K C -0.927 175.728 176.600 0.091 0.000 0.936 301 K CA -0.665 55.672 56.287 0.084 0.000 0.791 301 K CB 1.504 34.047 32.500 0.073 0.000 1.213 301 K HN 0.202 nan 8.250 nan 0.000 0.428 302 E N 2.226 122.466 120.200 0.067 0.000 2.465 302 E HA 0.073 4.323 4.350 -0.167 0.000 0.260 302 E C 0.641 177.276 176.600 0.059 0.000 0.980 302 E CA 1.720 58.156 56.400 0.060 0.000 0.927 302 E CB 0.193 29.918 29.700 0.042 0.000 0.934 302 E HN 0.813 nan 8.360 nan 0.000 0.459 303 G N 2.669 111.508 108.800 0.064 0.000 2.195 303 G HA2 -0.249 3.611 3.960 -0.167 0.000 0.246 303 G HA3 -0.249 3.611 3.960 -0.167 0.000 0.246 303 G C -0.063 174.878 174.900 0.069 0.000 0.984 303 G CA 0.073 45.207 45.100 0.056 0.000 0.633 303 G HN 0.546 nan 8.290 nan 0.000 0.525 304 V N 2.463 122.439 119.914 0.104 0.000 2.370 304 V HA 0.496 4.515 4.120 -0.167 0.000 0.283 304 V C -1.623 174.598 176.094 0.212 0.000 1.023 304 V CA -1.706 60.684 62.300 0.150 0.000 0.857 304 V CB 1.460 33.397 31.823 0.190 0.000 0.985 304 V HN 0.132 nan 8.190 nan 0.000 0.443 305 P HA -0.053 nan 4.420 nan 0.000 0.264 305 P C -0.712 176.778 177.300 0.316 0.000 1.183 305 P CA 0.086 63.335 63.100 0.247 0.000 0.763 305 P CB 0.096 31.939 31.700 0.239 0.000 0.807 306 Y N 3.224 123.632 120.300 0.180 0.000 2.537 306 Y HA 0.345 4.797 4.550 -0.164 0.000 0.339 306 Y C 0.441 176.493 175.900 0.252 0.000 1.066 306 Y CA 1.046 59.272 58.100 0.210 0.000 1.357 306 Y CB 0.198 38.742 38.460 0.142 0.000 1.175 306 Y HN 0.323 nan 8.280 nan 0.000 0.525 307 T N 4.743 119.264 114.554 -0.056 0.000 2.885 307 T HA 0.211 4.460 4.350 -0.167 0.000 0.322 307 T C -0.274 174.257 174.700 -0.283 0.000 1.387 307 T CA -0.676 61.368 62.100 -0.092 0.000 1.041 307 T CB 0.650 69.502 68.868 -0.026 0.000 1.287 307 T HN 0.730 nan 8.240 nan 0.000 0.491 308 N N 2.692 121.036 118.700 -0.595 0.000 2.187 308 N HA 0.280 4.919 4.740 -0.167 0.000 0.212 308 N C -0.189 174.980 175.510 -0.569 0.000 1.152 308 N CA -0.186 52.406 53.050 -0.764 0.000 0.872 308 N CB 0.165 37.813 38.487 -1.398 0.000 1.025 308 N HN 0.558 nan 8.380 nan 0.000 0.514 309 M N 0.454 119.640 119.600 -0.689 0.000 2.531 309 M HA 0.447 4.827 4.480 -0.167 0.000 0.286 309 M C -0.831 174.838 176.300 -1.052 0.000 1.232 309 M CA -0.746 54.019 55.300 -0.892 0.000 0.877 309 M CB 2.912 35.187 32.600 -0.542 0.000 1.726 309 M HN -0.237 nan 8.290 nan 0.000 0.463 310 I N 2.778 122.676 120.570 -1.120 0.000 2.598 310 I HA 0.111 4.180 4.170 -0.167 0.000 0.284 310 I C -0.535 175.416 176.117 -0.278 0.000 1.140 310 I CA 0.432 61.318 61.300 -0.691 0.000 1.420 310 I CB -0.004 37.660 38.000 -0.560 0.000 1.387 310 I HN 0.667 nan 8.210 nan 0.000 0.553 311 D N 3.215 123.586 120.400 -0.048 0.000 2.665 311 D HA 0.153 4.693 4.640 -0.167 0.000 0.287 311 D C -0.024 176.371 176.300 0.158 0.000 1.266 311 D CA -0.622 53.404 54.000 0.044 0.000 0.830 311 D CB 0.662 41.462 40.800 -0.001 0.000 1.356 311 D HN 0.223 nan 8.370 nan 0.000 0.437 312 D N -0.042 120.448 120.400 0.150 0.000 2.133 312 D HA -0.188 4.352 4.640 -0.167 0.000 0.195 312 D C 1.458 177.840 176.300 0.137 0.000 0.997 312 D CA 1.656 55.756 54.000 0.166 0.000 0.840 312 D CB 0.066 40.934 40.800 0.113 0.000 0.947 312 D HN 0.680 nan 8.370 nan 0.000 0.452 313 E N -0.685 119.590 120.200 0.124 0.000 2.058 313 E HA -0.201 4.049 4.350 -0.167 0.000 0.194 313 E C 2.064 178.746 176.600 0.136 0.000 0.997 313 E CA 0.687 57.156 56.400 0.115 0.000 0.801 313 E CB -0.230 29.538 29.700 0.114 0.000 0.746 313 E HN 0.288 nan 8.360 nan 0.000 0.450 314 F N 0.999 120.979 119.950 0.051 0.000 2.102 314 F HA -0.217 4.213 4.527 -0.162 0.000 0.298 314 F C 2.260 178.094 175.800 0.057 0.000 1.105 314 F CA 1.544 59.585 58.000 0.068 0.000 1.239 314 F CB -0.554 38.488 39.000 0.069 0.000 0.991 314 F HN 0.146 nan 8.300 nan 0.000 0.474 315 c N 0.575 119.154 118.600 -0.036 0.000 2.432 315 c HA -0.149 4.321 4.570 -0.167 0.000 0.277 315 c C 2.753 176.775 174.090 -0.114 0.000 1.249 315 c CA 1.161 57.401 56.329 -0.148 0.000 1.725 315 c CB -1.069 41.433 42.510 -0.014 0.000 2.028 315 c HN 0.516 nan 8.230 nan 0.000 0.477 316 E N 1.077 121.271 120.200 -0.010 0.000 2.077 316 E HA -0.127 4.123 4.350 -0.167 0.000 0.193 316 E C 2.303 178.875 176.600 -0.046 0.000 0.989 316 E CA 1.760 58.161 56.400 0.002 0.000 0.800 316 E CB -0.443 29.279 29.700 0.037 0.000 0.746 316 E HN 0.585 nan 8.360 nan 0.000 0.452 317 A N 0.099 122.872 122.820 -0.079 0.000 2.014 317 A HA -0.093 4.127 4.320 -0.167 0.000 0.218 317 A C 2.081 179.586 177.584 -0.131 0.000 1.163 317 A CA 1.883 53.874 52.037 -0.076 0.000 0.652 317 A CB -0.569 18.410 19.000 -0.035 0.000 0.808 317 A HN 0.332 nan 8.150 nan 0.000 0.449 318 T N -4.231 110.167 114.554 -0.261 0.000 3.188 318 T HA 0.425 4.675 4.350 -0.167 0.000 0.250 318 T C 1.156 175.778 174.700 -0.130 0.000 1.077 318 T CA 0.851 62.801 62.100 -0.249 0.000 0.967 318 T CB -0.091 68.484 68.868 -0.489 0.000 1.006 318 T HN 1.596 nan 8.240 nan 0.000 0.552 319 G N 1.177 109.931 108.800 -0.076 0.000 2.137 319 G HA2 -0.257 3.602 3.960 -0.167 0.000 0.237 319 G HA3 -0.257 3.602 3.960 -0.167 0.000 0.237 319 G C 0.254 175.162 174.900 0.014 0.000 1.002 319 G CA -0.047 45.044 45.100 -0.014 0.000 0.702 319 G HN 0.637 nan 8.290 nan 0.000 0.515 320 S N 0.136 115.830 115.700 -0.010 0.000 4.120 320 S HA 0.300 4.669 4.470 -0.167 0.000 0.196 320 S C 1.566 176.222 174.600 0.093 0.000 1.447 320 S CA 0.206 58.423 58.200 0.029 0.000 0.939 320 S CB 0.857 64.031 63.200 -0.044 0.000 1.496 320 S HN 0.599 nan 8.310 nan 0.000 0.460 321 R N 2.116 122.667 120.500 0.084 0.000 2.075 321 R HA -0.051 4.189 4.340 -0.167 0.000 0.232 321 R C 1.503 177.825 176.300 0.036 0.000 1.126 321 R CA 1.143 57.284 56.100 0.070 0.000 0.963 321 R CB 0.033 30.385 30.300 0.087 0.000 0.858 321 R HN 0.164 nan 8.270 nan 0.000 0.435 322 K N -0.225 120.172 120.400 -0.005 0.000 2.103 322 K HA -0.166 4.053 4.320 -0.167 0.000 0.204 322 K C 1.845 178.425 176.600 -0.034 0.000 1.052 322 K CA 1.099 57.330 56.287 -0.095 0.000 0.945 322 K CB -0.658 31.663 32.500 -0.298 0.000 0.722 322 K HN 0.304 nan 8.250 nan 0.000 0.443 323 Y N 1.818 122.063 120.300 -0.091 0.000 2.097 323 Y HA -0.266 4.184 4.550 -0.168 0.000 0.282 323 Y C 2.143 178.015 175.900 -0.046 0.000 1.152 323 Y CA 1.793 59.853 58.100 -0.066 0.000 1.136 323 Y CB -0.104 38.319 38.460 -0.062 0.000 0.975 323 Y HN -0.113 nan 8.280 nan 0.000 0.498 324 M N 0.325 119.938 119.600 0.022 0.000 2.086 324 M HA -0.194 4.186 4.480 -0.167 0.000 0.261 324 M C 2.028 178.260 176.300 -0.113 0.000 1.067 324 M CA 1.747 57.004 55.300 -0.071 0.000 1.116 324 M CB -1.306 31.318 32.600 0.041 0.000 1.348 324 M HN 0.392 nan 8.290 nan 0.000 0.407 325 E N 0.183 120.337 120.200 -0.075 0.000 2.204 325 E HA -0.098 4.151 4.350 -0.167 0.000 0.195 325 E C 1.617 178.153 176.600 -0.106 0.000 0.990 325 E CA 0.752 57.106 56.400 -0.077 0.000 0.821 325 E CB -0.100 29.565 29.700 -0.057 0.000 0.750 325 E HN 0.455 nan 8.360 nan 0.000 0.477 326 L N -0.782 120.357 121.223 -0.140 0.000 2.653 326 L HA 0.236 4.475 4.340 -0.167 0.000 0.231 326 L C 1.238 178.003 176.870 -0.175 0.000 1.153 326 L CA 0.217 54.970 54.840 -0.146 0.000 0.933 326 L CB 0.617 42.594 42.059 -0.137 0.000 1.175 326 L HN 0.267 nan 8.230 nan 0.000 0.473 327 G N -1.506 107.169 108.800 -0.208 0.000 2.813 327 G HA2 0.076 3.936 3.960 -0.167 0.000 0.194 327 G HA3 0.076 3.936 3.960 -0.167 0.000 0.194 327 G C 0.487 175.223 174.900 -0.273 0.000 1.010 327 G CA -0.140 44.834 45.100 -0.209 0.000 0.771 327 G HN 0.520 nan 8.290 nan 0.000 0.485 328 A N -1.000 121.528 122.820 -0.487 0.000 6.359 328 A HA -0.008 4.212 4.320 -0.167 0.000 0.256 328 A C 1.629 178.956 177.584 -0.429 0.000 2.122 328 A CA 2.035 53.718 52.037 -0.590 0.000 0.707 328 A CB -1.611 17.262 19.000 -0.212 0.000 1.048 328 A HN 1.442 nan 8.150 nan 0.000 0.373 329 T N 0.005 114.504 114.554 -0.092 0.000 2.833 329 T HA -0.162 4.087 4.350 -0.167 0.000 0.269 329 T C 1.940 176.657 174.700 0.028 0.000 1.054 329 T CA 2.089 64.244 62.100 0.092 0.000 1.135 329 T CB -0.237 68.731 68.868 0.167 0.000 0.869 329 T HN 0.750 nan 8.240 nan 0.000 0.466 330 Q N 0.649 120.440 119.800 -0.015 0.000 2.079 330 Q HA -0.068 4.171 4.340 -0.167 0.000 0.200 330 Q C 2.568 178.548 176.000 -0.032 0.000 0.974 330 Q CA 1.641 57.436 55.803 -0.013 0.000 0.840 330 Q CB -0.521 28.205 28.738 -0.020 0.000 0.898 330 Q HN 0.554 nan 8.270 nan 0.000 0.430 331 G N 0.929 109.682 108.800 -0.079 0.000 2.418 331 G HA2 -0.307 3.552 3.960 -0.167 0.000 0.217 331 G HA3 -0.307 3.552 3.960 -0.167 0.000 0.217 331 G C 1.335 176.198 174.900 -0.062 0.000 1.158 331 G CA 0.963 46.011 45.100 -0.086 0.000 0.771 331 G HN 0.396 nan 8.290 nan 0.000 0.545 332 M N 1.630 121.197 119.600 -0.055 0.000 2.082 332 M HA 0.044 4.423 4.480 -0.167 0.000 0.258 332 M C 2.483 178.791 176.300 0.013 0.000 1.069 332 M CA 2.169 57.477 55.300 0.014 0.000 1.102 332 M CB -0.827 31.842 32.600 0.115 0.000 1.336 332 M HN 0.128 nan 8.290 nan 0.000 0.404 333 G N -0.959 107.857 108.800 0.028 0.000 2.432 333 G HA2 -0.209 3.650 3.960 -0.167 0.000 0.219 333 G HA3 -0.209 3.650 3.960 -0.167 0.000 0.219 333 G C 1.389 176.294 174.900 0.008 0.000 1.135 333 G CA 1.023 46.140 45.100 0.028 0.000 0.767 333 G HN 0.633 nan 8.290 nan 0.000 0.550 334 E N 0.397 120.595 120.200 -0.002 0.000 2.150 334 E HA 0.031 4.281 4.350 -0.167 0.000 0.193 334 E C 2.866 179.459 176.600 -0.011 0.000 0.985 334 E CA 0.641 57.039 56.400 -0.003 0.000 0.814 334 E CB -0.109 29.583 29.700 -0.013 0.000 0.752 334 E HN 0.430 nan 8.360 nan 0.000 0.466 335 A N 1.180 123.983 122.820 -0.028 0.000 1.873 335 A HA -0.134 4.086 4.320 -0.167 0.000 0.215 335 A C 2.176 179.719 177.584 -0.069 0.000 1.186 335 A CA 0.899 52.908 52.037 -0.046 0.000 0.616 335 A CB -0.606 18.364 19.000 -0.051 0.000 0.823 335 A HN 0.124 nan 8.150 nan 0.000 0.442 336 L N -0.608 120.566 121.223 -0.081 0.000 2.042 336 L HA -0.183 4.057 4.340 -0.167 0.000 0.210 336 L C 2.695 179.532 176.870 -0.054 0.000 1.076 336 L CA 1.822 56.582 54.840 -0.134 0.000 0.749 336 L CB -1.080 40.860 42.059 -0.198 0.000 0.893 336 L HN 0.333 nan 8.230 nan 0.000 0.432 337 T N -0.870 113.700 114.554 0.027 0.000 2.867 337 T HA -0.111 4.139 4.350 -0.167 0.000 0.268 337 T C 2.037 176.849 174.700 0.187 0.000 1.057 337 T CA 0.914 63.090 62.100 0.126 0.000 1.136 337 T CB -0.107 68.816 68.868 0.091 0.000 0.874 337 T HN 0.283 nan 8.240 nan 0.000 0.466 338 R N 0.606 121.155 120.500 0.082 0.000 2.096 338 R HA 0.178 4.417 4.340 -0.167 0.000 0.235 338 R C 1.071 177.410 176.300 0.066 0.000 1.127 338 R CA 0.824 56.970 56.100 0.077 0.000 0.968 338 R CB -0.110 30.196 30.300 0.010 0.000 0.861 338 R HN 0.458 nan 8.270 nan 0.000 0.440 339 G N 0.128 108.842 108.800 -0.143 0.000 2.653 339 G HA2 0.026 3.886 3.960 -0.167 0.000 0.656 339 G HA3 0.026 3.886 3.960 -0.167 0.000 0.656 339 G C -0.887 173.814 174.900 -0.332 0.000 1.419 339 G CA -0.986 43.797 45.100 -0.528 0.000 0.862 339 G HN -0.112 nan 8.290 nan 0.000 0.639 340 M N 1.107 120.485 119.600 -0.370 0.000 2.619 340 M HA 0.641 5.021 4.480 -0.167 0.000 0.297 340 M C -0.047 176.078 176.300 -0.291 0.000 1.229 340 M CA -1.118 54.011 55.300 -0.286 0.000 0.860 340 M CB 1.883 34.319 32.600 -0.274 0.000 1.741 340 M HN 0.434 nan 8.290 nan 0.000 0.462 341 V N 2.330 122.075 119.914 -0.280 0.000 2.539 341 V HA 0.383 4.403 4.120 -0.167 0.000 0.292 341 V C -0.468 175.438 176.094 -0.314 0.000 1.045 341 V CA -0.810 61.306 62.300 -0.306 0.000 0.945 341 V CB 1.879 33.415 31.823 -0.479 0.000 0.993 341 V HN 0.679 nan 8.190 nan 0.000 0.464 342 L N 4.937 125.993 121.223 -0.280 0.000 2.281 342 L HA 0.735 4.975 4.340 -0.167 0.000 0.285 342 L C 0.241 176.990 176.870 -0.203 0.000 1.074 342 L CA 0.241 54.902 54.840 -0.299 0.000 0.817 342 L CB 0.663 42.550 42.059 -0.286 0.000 1.168 342 L HN 0.775 nan 8.230 nan 0.000 0.434 343 A N 6.638 129.249 122.820 -0.348 0.000 2.342 343 A HA 0.859 5.078 4.320 -0.167 0.000 0.323 343 A C -0.774 176.574 177.584 -0.393 0.000 1.125 343 A CA -0.621 51.214 52.037 -0.336 0.000 0.785 343 A CB 0.972 19.599 19.000 -0.622 0.000 1.221 343 A HN 0.744 nan 8.150 nan 0.000 0.463 344 M N 2.015 121.512 119.600 -0.171 0.000 2.393 344 M HA 0.565 4.945 4.480 -0.167 0.000 0.299 344 M C -0.226 176.157 176.300 0.138 0.000 1.103 344 M CA -0.232 55.079 55.300 0.018 0.000 0.910 344 M CB 2.609 35.237 32.600 0.047 0.000 1.659 344 M HN 0.938 nan 8.290 nan 0.000 0.445 345 S N 2.537 118.431 115.700 0.323 0.000 2.615 345 S HA 0.849 5.218 4.470 -0.167 0.000 0.269 345 S C -1.400 173.440 174.600 0.400 0.000 1.161 345 S CA -0.919 57.464 58.200 0.305 0.000 0.817 345 S CB 1.972 65.337 63.200 0.276 0.000 1.131 345 S HN 0.829 nan 8.310 nan 0.000 0.467 346 I N 2.162 122.934 120.570 0.336 0.000 2.571 346 I HA 0.728 4.797 4.170 -0.167 0.000 0.289 346 I C -1.930 174.360 176.117 0.288 0.000 1.115 346 I CA -0.346 61.112 61.300 0.263 0.000 1.045 346 I CB 1.381 39.460 38.000 0.133 0.000 1.238 346 I HN 0.943 nan 8.210 nan 0.000 0.424 347 W N 6.454 127.671 121.300 -0.139 0.000 3.074 347 W HA 0.560 5.118 4.660 -0.171 0.000 0.332 347 W C -2.477 173.943 176.519 -0.165 0.000 1.253 347 W CA -1.044 56.207 57.345 -0.156 0.000 1.180 347 W CB 0.122 29.592 29.460 0.016 0.000 1.445 347 W HN 0.637 nan 8.180 nan 0.000 0.573 348 W N 1.204 122.496 121.300 -0.014 0.000 2.958 348 W HA 0.688 5.248 4.660 -0.167 0.000 0.339 348 W C -1.563 174.985 176.519 0.049 0.000 1.174 348 W CA -2.228 55.031 57.345 -0.143 0.000 1.064 348 W CB 0.220 29.618 29.460 -0.103 0.000 1.471 348 W HN 0.272 nan 8.180 nan 0.000 0.599 349 D N 0.463 120.996 120.400 0.223 0.000 2.336 349 D HA 0.094 4.633 4.640 -0.167 0.000 0.248 349 D C 0.663 176.941 176.300 -0.036 0.000 1.326 349 D CA -0.408 53.682 54.000 0.150 0.000 0.973 349 D CB 1.409 42.273 40.800 0.108 0.000 1.255 349 D HN 0.400 nan 8.370 nan 0.000 0.558 350 Q N 2.592 122.358 119.800 -0.057 0.000 2.124 350 Q HA 0.025 4.264 4.340 -0.167 0.000 0.202 350 Q C 1.734 177.692 176.000 -0.069 0.000 0.977 350 Q CA 2.302 58.018 55.803 -0.146 0.000 0.850 350 Q CB -0.318 28.357 28.738 -0.105 0.000 0.901 350 Q HN 0.576 nan 8.270 nan 0.000 0.429 351 G N -1.087 107.715 108.800 0.003 0.000 2.402 351 G HA2 -0.070 3.789 3.960 -0.167 0.000 0.216 351 G HA3 -0.070 3.789 3.960 -0.167 0.000 0.216 351 G C 1.063 175.972 174.900 0.016 0.000 1.162 351 G CA 0.540 45.654 45.100 0.023 0.000 0.777 351 G HN 0.511 nan 8.290 nan 0.000 0.539 352 G N -1.039 107.781 108.800 0.032 0.000 3.829 352 G HA2 0.265 4.124 3.960 -0.167 0.000 0.279 352 G HA3 0.265 4.124 3.960 -0.167 0.000 0.279 352 G C 0.366 175.243 174.900 -0.039 0.000 1.008 352 G CA 0.341 45.456 45.100 0.024 0.000 0.840 352 G HN 0.421 nan 8.290 nan 0.000 0.474 353 N N -0.856 117.791 118.700 -0.088 0.000 2.713 353 N HA -0.272 4.367 4.740 -0.167 0.000 0.251 353 N C 1.009 176.392 175.510 -0.213 0.000 1.117 353 N CA 0.495 53.448 53.050 -0.161 0.000 0.770 353 N CB -0.605 37.764 38.487 -0.196 0.000 1.137 353 N HN 0.329 nan 8.380 nan 0.000 0.566 354 M N -0.986 118.492 119.600 -0.204 0.000 2.653 354 M HA -0.223 4.157 4.480 -0.167 0.000 0.203 354 M C 0.769 176.728 176.300 -0.568 0.000 0.502 354 M CA 1.106 56.126 55.300 -0.467 0.000 0.601 354 M CB -1.060 31.193 32.600 -0.579 0.000 2.228 354 M HN 0.322 nan 8.290 nan 0.000 0.711 355 E N -0.432 119.613 120.200 -0.259 0.000 2.160 355 E HA -0.200 4.050 4.350 -0.167 0.000 0.195 355 E C 1.521 178.049 176.600 -0.119 0.000 0.991 355 E CA 1.907 58.226 56.400 -0.134 0.000 0.810 355 E CB -0.247 29.462 29.700 0.015 0.000 0.742 355 E HN 0.955 nan 8.360 nan 0.000 0.466 356 W N 0.647 121.935 121.300 -0.020 0.000 2.468 356 W HA -0.089 4.468 4.660 -0.171 0.000 0.262 356 W C 1.531 177.992 176.519 -0.096 0.000 1.241 356 W CA 0.172 57.496 57.345 -0.036 0.000 1.232 356 W CB -0.498 28.945 29.460 -0.028 0.000 1.124 356 W HN 0.096 nan 8.180 nan 0.000 0.597 357 L N 2.611 123.212 121.223 -1.037 0.000 2.168 357 L HA 0.023 4.262 4.340 -0.167 0.000 0.203 357 L C 1.025 177.644 176.870 -0.418 0.000 1.078 357 L CA 2.578 56.873 54.840 -0.907 0.000 0.780 357 L CB -0.583 40.675 42.059 -1.336 0.000 0.939 357 L HN 0.020 nan 8.230 nan 0.000 0.451 358 D N -3.317 116.862 120.400 -0.370 0.000 2.615 358 D HA 0.135 4.674 4.640 -0.167 0.000 0.274 358 D C 0.051 176.225 176.300 -0.210 0.000 1.512 358 D CA -0.288 53.541 54.000 -0.285 0.000 0.803 358 D CB -0.616 40.018 40.800 -0.277 0.000 1.182 358 D HN 0.374 nan 8.370 nan 0.000 0.473 359 H N -0.336 118.580 119.070 -0.257 0.000 2.679 359 H HA 0.633 5.088 4.556 -0.168 0.000 0.367 359 H C 1.248 176.488 175.328 -0.148 0.000 1.162 359 H CA 0.837 56.766 56.048 -0.198 0.000 1.181 359 H CB 1.685 31.351 29.762 -0.160 0.000 1.693 359 H HN 0.129 nan 8.280 nan 0.000 0.538 360 G N 3.041 111.301 108.800 -0.899 0.000 2.574 360 G HA2 -0.363 3.497 3.960 -0.167 0.000 0.301 360 G HA3 -0.363 3.497 3.960 -0.167 0.000 0.301 360 G C 0.999 175.731 174.900 -0.279 0.000 1.166 360 G CA 0.555 45.281 45.100 -0.624 0.000 0.971 360 G HN 0.685 nan 8.290 nan 0.000 0.542 361 E N 1.211 121.316 120.200 -0.158 0.000 2.268 361 E HA 0.120 4.370 4.350 -0.167 0.000 0.195 361 E C 2.582 179.161 176.600 -0.036 0.000 0.995 361 E CA 1.130 57.494 56.400 -0.059 0.000 0.836 361 E CB -0.124 29.571 29.700 -0.008 0.000 0.763 361 E HN 0.730 nan 8.360 nan 0.000 0.491 362 A N 0.916 123.681 122.820 -0.091 0.000 2.267 362 A HA 0.394 4.613 4.320 -0.167 0.000 0.213 362 A C 0.945 178.358 177.584 -0.286 0.000 1.192 362 A CA 0.758 52.751 52.037 -0.073 0.000 0.851 362 A CB 0.569 19.550 19.000 -0.032 0.000 0.881 362 A HN 0.261 nan 8.150 nan 0.000 0.494 363 G N -1.208 107.249 108.800 -0.571 0.000 2.325 363 G HA2 0.389 4.249 3.960 -0.167 0.000 0.295 363 G HA3 0.389 4.249 3.960 -0.167 0.000 0.295 363 G C -2.876 171.566 174.900 -0.762 0.000 1.274 363 G CA 0.239 44.648 45.100 -1.152 0.000 0.857 363 G HN -0.178 nan 8.290 nan 0.000 0.499 364 P HA 0.232 nan 4.420 nan 0.000 0.261 364 P C 0.414 177.634 177.300 -0.133 0.000 1.268 364 P CA 0.024 62.966 63.100 -0.263 0.000 0.833 364 P CB 0.153 31.780 31.700 -0.122 0.000 1.231 365 c N 1.535 120.060 118.600 -0.125 0.000 2.637 365 c HA 0.570 5.040 4.570 -0.167 0.000 0.418 365 c C 1.488 175.635 174.090 0.095 0.000 1.319 365 c CA -0.541 55.765 56.329 -0.037 0.000 1.949 365 c CB -0.275 42.188 42.510 -0.078 0.000 2.639 365 c HN 0.310 nan 8.230 nan 0.000 0.594 366 A N 2.987 125.832 122.820 0.042 0.000 2.313 366 A HA 0.475 4.695 4.320 -0.167 0.000 0.261 366 A C 0.198 177.767 177.584 -0.025 0.000 1.090 366 A CA -0.286 51.792 52.037 0.068 0.000 0.807 366 A CB 0.210 19.214 19.000 0.007 0.000 1.055 366 A HN 0.847 nan 8.150 nan 0.000 0.492 367 K N 0.132 120.505 120.400 -0.044 0.000 2.491 367 K HA 0.334 4.553 4.320 -0.167 0.000 0.279 367 K C 1.240 177.735 176.600 -0.175 0.000 1.026 367 K CA 1.742 57.892 56.287 -0.228 0.000 1.070 367 K CB -0.379 32.068 32.500 -0.089 0.000 0.887 367 K HN 1.734 nan 8.250 nan 0.000 0.481 368 G N 2.989 111.658 108.800 -0.218 0.000 2.234 368 G HA2 -0.385 3.475 3.960 -0.167 0.000 0.260 368 G HA3 -0.385 3.475 3.960 -0.167 0.000 0.260 368 G C 0.987 175.798 174.900 -0.149 0.000 0.987 368 G CA 0.642 45.645 45.100 -0.162 0.000 0.625 368 G HN 0.728 nan 8.290 nan 0.000 0.532 369 E N 0.345 120.459 120.200 -0.144 0.000 2.153 369 E HA 0.043 4.293 4.350 -0.167 0.000 0.194 369 E C 2.470 178.993 176.600 -0.129 0.000 0.988 369 E CA 1.268 57.599 56.400 -0.114 0.000 0.811 369 E CB -0.570 29.077 29.700 -0.088 0.000 0.746 369 E HN 0.562 nan 8.360 nan 0.000 0.466 370 G N 0.166 108.867 108.800 -0.164 0.000 2.920 370 G HA2 0.192 4.052 3.960 -0.167 0.000 0.208 370 G HA3 0.192 4.052 3.960 -0.167 0.000 0.208 370 G C 0.341 175.127 174.900 -0.190 0.000 1.159 370 G CA 0.267 45.263 45.100 -0.173 0.000 0.784 370 G HN 0.337 nan 8.290 nan 0.000 0.535 371 A N 0.895 123.597 122.820 -0.197 0.000 2.462 371 A HA 0.487 4.706 4.320 -0.167 0.000 0.243 371 A C -0.618 176.773 177.584 -0.321 0.000 1.076 371 A CA -0.805 51.084 52.037 -0.246 0.000 0.773 371 A CB 0.754 19.630 19.000 -0.207 0.000 1.010 371 A HN 0.085 nan 8.150 nan 0.000 0.493 372 P HA -0.201 nan 4.420 nan 0.000 0.216 372 P C 1.683 178.666 177.300 -0.528 0.000 1.150 372 P CA 2.134 64.658 63.100 -0.960 0.000 0.843 372 P CB 0.032 30.694 31.700 -1.731 0.000 0.787 373 S N -1.607 113.876 115.700 -0.362 0.000 2.423 373 S HA -0.141 4.229 4.470 -0.167 0.000 0.231 373 S C 1.919 176.437 174.600 -0.138 0.000 1.014 373 S CA 1.440 59.517 58.200 -0.205 0.000 0.965 373 S CB -1.226 61.878 63.200 -0.161 0.000 0.785 373 S HN 0.112 nan 8.310 nan 0.000 0.495 374 N N 1.123 119.737 118.700 -0.142 0.000 2.402 374 N HA 0.258 4.897 4.740 -0.167 0.000 0.174 374 N C 1.454 176.926 175.510 -0.064 0.000 1.027 374 N CA 0.602 53.595 53.050 -0.095 0.000 0.891 374 N CB -0.366 38.062 38.487 -0.098 0.000 1.016 374 N HN 0.418 nan 8.380 nan 0.000 0.439 375 I N 0.433 120.967 120.570 -0.059 0.000 2.151 375 I HA -0.290 3.780 4.170 -0.167 0.000 0.243 375 I C 2.063 178.210 176.117 0.051 0.000 1.080 375 I CA 1.342 62.657 61.300 0.025 0.000 1.339 375 I CB -0.383 37.703 38.000 0.144 0.000 1.039 375 I HN 0.120 nan 8.210 nan 0.000 0.409 376 V N -1.530 118.423 119.914 0.064 0.000 2.720 376 V HA -0.246 3.774 4.120 -0.167 0.000 0.256 376 V C 2.015 178.089 176.094 -0.032 0.000 1.082 376 V CA 1.434 63.749 62.300 0.026 0.000 1.101 376 V CB -0.991 30.857 31.823 0.042 0.000 0.693 376 V HN 0.503 nan 8.190 nan 0.000 0.479 377 Q N 0.245 120.026 119.800 -0.031 0.000 2.187 377 Q HA -0.013 4.227 4.340 -0.167 0.000 0.199 377 Q C 2.407 178.392 176.000 -0.026 0.000 0.957 377 Q CA 1.641 57.424 55.803 -0.034 0.000 0.857 377 Q CB -0.161 28.557 28.738 -0.035 0.000 0.929 377 Q HN 0.649 nan 8.270 nan 0.000 0.453 378 V N 0.434 120.337 119.914 -0.019 0.000 2.346 378 V HA -0.107 3.913 4.120 -0.167 0.000 0.244 378 V C 0.642 176.733 176.094 -0.004 0.000 1.037 378 V CA 1.214 63.507 62.300 -0.011 0.000 1.029 378 V CB 0.071 31.887 31.823 -0.011 0.000 0.663 378 V HN 0.232 nan 8.190 nan 0.000 0.454 379 E N -0.233 119.967 120.200 -0.000 0.000 2.409 379 E HA 0.287 4.536 4.350 -0.167 0.000 0.259 379 E C -2.211 174.368 176.600 -0.035 0.000 0.932 379 E CA -2.220 54.184 56.400 0.005 0.000 0.809 379 E CB 1.845 31.564 29.700 0.032 0.000 1.341 379 E HN 0.067 nan 8.360 nan 0.000 0.405 380 P HA 0.008 nan 4.420 nan 0.000 0.221 380 P C -0.215 176.711 177.300 -0.624 0.000 1.150 380 P CA 0.774 63.636 63.100 -0.398 0.000 0.800 380 P CB 0.103 31.473 31.700 -0.550 0.000 0.787 381 F N 0.279 120.253 119.950 0.040 0.000 2.531 381 F HA 0.414 4.840 4.527 -0.169 0.000 0.333 381 F C -2.467 173.349 175.800 0.027 0.000 1.292 381 F CA -3.093 54.921 58.000 0.023 0.000 1.184 381 F CB 0.540 39.545 39.000 0.008 0.000 1.426 381 F HN -0.219 nan 8.300 nan 0.000 0.559 382 P HA 0.205 nan 4.420 nan 0.000 0.271 382 P C -0.557 176.804 177.300 0.102 0.000 1.216 382 P CA 0.067 63.227 63.100 0.101 0.000 0.776 382 P CB 0.776 32.508 31.700 0.054 0.000 0.881 383 E N 0.349 120.587 120.200 0.063 0.000 2.429 383 E HA 0.691 4.940 4.350 -0.167 0.000 0.280 383 E C -1.884 174.719 176.600 0.004 0.000 1.068 383 E CA -1.161 55.263 56.400 0.040 0.000 0.837 383 E CB 1.481 31.203 29.700 0.038 0.000 1.357 383 E HN 0.173 nan 8.360 nan 0.000 0.455 384 V N 0.368 120.253 119.914 -0.047 0.000 2.971 384 V HA 0.640 4.660 4.120 -0.167 0.000 0.309 384 V C -1.560 174.394 176.094 -0.233 0.000 1.130 384 V CA -0.158 62.060 62.300 -0.136 0.000 0.964 384 V CB 2.512 34.225 31.823 -0.184 0.000 1.029 384 V HN 0.874 nan 8.190 nan 0.000 0.427 385 T N 5.877 120.281 114.554 -0.249 0.000 2.812 385 T HA 0.651 4.900 4.350 -0.167 0.000 0.282 385 T C -1.564 173.000 174.700 -0.227 0.000 0.990 385 T CA -0.055 61.924 62.100 -0.201 0.000 0.960 385 T CB 0.947 69.772 68.868 -0.072 0.000 0.948 385 T HN 0.497 nan 8.240 nan 0.000 0.438 386 Y N 1.448 121.773 120.300 0.042 0.000 2.341 386 Y HA 0.615 5.061 4.550 -0.174 0.000 0.337 386 Y C 0.809 176.749 175.900 0.066 0.000 1.014 386 Y CA -0.861 57.271 58.100 0.053 0.000 1.111 386 Y CB 1.733 40.191 38.460 -0.003 0.000 1.194 386 Y HN 0.510 nan 8.280 nan 0.000 0.462 387 T N 3.430 118.130 114.554 0.243 0.000 2.909 387 T HA 0.290 4.540 4.350 -0.167 0.000 0.299 387 T C -0.704 174.101 174.700 0.175 0.000 1.073 387 T CA -1.196 61.002 62.100 0.163 0.000 0.999 387 T CB 1.003 69.929 68.868 0.098 0.000 1.098 387 T HN 0.638 nan 8.240 nan 0.000 0.477 388 N N 1.289 120.105 118.700 0.194 0.000 2.727 388 N HA -0.127 4.513 4.740 -0.167 0.000 0.251 388 N C -0.829 174.815 175.510 0.224 0.000 1.040 388 N CA 0.087 53.293 53.050 0.260 0.000 0.712 388 N CB -1.108 37.447 38.487 0.112 0.000 0.912 388 N HN 0.358 nan 8.380 nan 0.000 0.545 389 L N 0.890 122.246 121.223 0.220 0.000 2.513 389 L HA 0.091 4.331 4.340 -0.167 0.000 0.272 389 L C 1.357 178.321 176.870 0.157 0.000 1.187 389 L CA 0.932 55.868 54.840 0.161 0.000 0.895 389 L CB 0.068 42.285 42.059 0.264 0.000 1.147 389 L HN 0.314 nan 8.230 nan 0.000 0.483 390 R N 3.382 123.866 120.500 -0.027 0.000 2.604 390 R HA 0.708 4.948 4.340 -0.167 0.000 0.270 390 R C -1.856 174.473 176.300 0.047 0.000 1.052 390 R CA -1.033 55.063 56.100 -0.007 0.000 0.902 390 R CB 1.167 31.465 30.300 -0.003 0.000 1.233 390 R HN 0.609 nan 8.270 nan 0.000 0.455 391 W N 0.602 121.844 121.300 -0.096 0.000 3.118 391 W HA 0.830 5.374 4.660 -0.193 0.000 0.328 391 W C -0.593 175.962 176.519 0.060 0.000 1.239 391 W CA -0.451 56.895 57.345 0.000 0.000 1.176 391 W CB 1.342 30.868 29.460 0.109 0.000 1.433 391 W HN 1.057 nan 8.180 nan 0.000 0.562 392 G N 0.027 109.033 108.800 0.344 0.000 2.398 392 G HA2 0.117 3.976 3.960 -0.167 0.000 0.251 392 G HA3 0.117 3.976 3.960 -0.167 0.000 0.251 392 G C -1.188 173.980 174.900 0.447 0.000 1.277 392 G CA -1.097 44.153 45.100 0.249 0.000 0.927 392 G HN 0.738 nan 8.290 nan 0.000 0.477 393 E N 0.512 120.935 120.200 0.372 0.000 2.481 393 E HA 0.151 4.400 4.350 -0.167 0.000 0.263 393 E C 0.388 177.129 176.600 0.235 0.000 0.992 393 E CA -0.174 56.431 56.400 0.341 0.000 0.938 393 E CB 0.706 30.528 29.700 0.203 0.000 0.933 393 E HN 0.282 nan 8.360 nan 0.000 0.453 394 I N 2.405 123.085 120.570 0.184 0.000 2.828 394 I HA -0.118 3.951 4.170 -0.167 0.000 0.292 394 I C 1.585 177.782 176.117 0.132 0.000 1.206 394 I CA 1.356 62.757 61.300 0.168 0.000 1.420 394 I CB -0.804 37.261 38.000 0.109 0.000 1.368 394 I HN 0.956 nan 8.210 nan 0.000 0.556 395 G N 4.845 113.754 108.800 0.182 0.000 2.179 395 G HA2 -0.294 3.566 3.960 -0.167 0.000 0.260 395 G HA3 -0.294 3.566 3.960 -0.167 0.000 0.260 395 G C 0.796 175.562 174.900 -0.224 0.000 0.977 395 G CA 0.634 45.730 45.100 -0.006 0.000 0.641 395 G HN 0.746 nan 8.290 nan 0.000 0.533 396 S N -0.824 114.823 115.700 -0.088 0.000 2.524 396 S HA 0.208 4.577 4.470 -0.167 0.000 0.215 396 S C 1.884 176.418 174.600 -0.110 0.000 0.986 396 S CA 1.370 59.505 58.200 -0.108 0.000 0.911 396 S CB 0.149 63.340 63.200 -0.014 0.000 0.805 396 S HN 1.218 nan 8.310 nan 0.000 0.501 397 T N -0.837 113.694 114.554 -0.038 0.000 3.107 397 T HA 0.319 4.569 4.350 -0.167 0.000 0.249 397 T C 0.272 175.004 174.700 0.053 0.000 1.096 397 T CA -0.238 61.873 62.100 0.018 0.000 1.012 397 T CB -0.675 68.259 68.868 0.110 0.000 0.977 397 T HN 0.680 nan 8.240 nan 0.000 0.527 398 Y N 0.000 120.296 120.300 -0.007 0.000 2.660 398 Y HA 0.000 4.427 4.550 -0.206 0.000 0.201 398 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 398 Y CB 0.000 38.480 38.460 0.034 0.000 1.050 398 Y HN 0.000 nan 8.280 nan 0.000 0.758