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 1a39_1_A DATA FIRST_RESID 2 DATA SEQUENCE KPGETKEVHP QLTTFRcTKR GGcKPATNFI VLDSLWHWIH RAEGLGPGGc DATA SEQUENCE GDWGNPPPKD VcPDVEScAK NcIMEGIPDY SQYGVTTNGT SLRLQHILPD DATA SEQUENCE GRVPSPRVYL LDKTKRRYEM LHLTGFEFTF DVDATKLPcG MNSALYLSEM DATA SEQUENCE HPTGAKSKYN PGGAYYGTGY cDAQcFVTPF INGLGNIEGK GSccNEMDIW 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 GEIGSTYQEL DATA SEQUENCE Q 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 0.000 176.403 176.600 -0.328 0.000 0.988 2 K CA 0.000 56.144 56.287 -0.238 0.000 0.838 2 K CB 0.000 32.413 32.500 -0.145 0.000 1.064 3 P HA 0.052 nan 4.420 nan 0.000 0.265 3 P C -0.174 176.996 177.300 -0.217 0.000 1.187 3 P CA 0.076 62.886 63.100 -0.484 0.000 0.766 3 P CB 0.953 32.294 31.700 -0.598 0.000 0.820 4 G N 1.697 110.418 108.800 -0.132 0.000 2.583 4 G HA2 0.141 4.100 3.960 -0.001 0.000 0.280 4 G HA3 0.141 4.100 3.960 -0.001 0.000 0.280 4 G C 0.435 175.356 174.900 0.035 0.000 1.376 4 G CA -0.438 44.629 45.100 -0.055 0.000 1.043 4 G HN 0.428 nan 8.290 nan 0.000 0.538 5 E N -0.777 119.457 120.200 0.056 0.000 2.285 5 E HA 0.006 4.355 4.350 -0.001 0.000 0.194 5 E C 0.535 177.201 176.600 0.109 0.000 0.997 5 E CA 0.537 56.983 56.400 0.076 0.000 0.845 5 E CB 0.042 29.783 29.700 0.068 0.000 0.782 5 E HN 0.290 nan 8.360 nan 0.000 0.491 6 T N 3.065 117.701 114.554 0.138 0.000 2.834 6 T HA 0.068 4.418 4.350 -0.001 0.000 0.298 6 T C 0.154 174.952 174.700 0.164 0.000 0.966 6 T CA -0.268 61.925 62.100 0.156 0.000 1.141 6 T CB 0.645 69.633 68.868 0.199 0.000 0.905 6 T HN 0.120 nan 8.240 nan 0.000 0.535 7 K N 1.906 122.384 120.400 0.129 0.000 2.154 7 K HA 0.416 4.735 4.320 -0.001 0.000 0.264 7 K C -0.237 176.404 176.600 0.069 0.000 1.008 7 K CA -0.788 55.568 56.287 0.115 0.000 0.937 7 K CB 0.903 33.456 32.500 0.089 0.000 1.002 7 K HN 0.327 nan 8.250 nan 0.000 0.469 8 E N 1.910 122.105 120.200 -0.009 0.000 2.167 8 E HA 0.174 4.524 4.350 -0.001 0.000 0.284 8 E C -1.538 174.878 176.600 -0.306 0.000 1.016 8 E CA -0.652 55.610 56.400 -0.230 0.000 0.817 8 E CB 1.263 30.606 29.700 -0.595 0.000 1.080 8 E HN 0.439 nan 8.360 nan 0.000 0.397 9 V N 5.948 125.712 119.914 -0.251 0.000 2.350 9 V HA 0.238 4.357 4.120 -0.001 0.000 0.285 9 V C -0.770 175.048 176.094 -0.461 0.000 1.014 9 V CA -0.758 61.397 62.300 -0.242 0.000 0.831 9 V CB 0.911 32.686 31.823 -0.079 0.000 1.000 9 V HN 0.726 nan 8.190 nan 0.000 0.433 10 H N 5.704 124.526 119.070 -0.413 0.000 2.668 10 H HA 0.376 4.932 4.556 0.000 0.000 0.303 10 H C -2.272 172.870 175.328 -0.309 0.000 1.074 10 H CA -1.583 54.136 56.048 -0.550 0.000 1.406 10 H CB 0.933 30.445 29.762 -0.417 0.000 1.442 10 H HN 0.453 nan 8.280 nan 0.000 0.482 11 P HA -0.031 nan 4.420 nan 0.000 0.268 11 P C -0.453 176.886 177.300 0.065 0.000 1.205 11 P CA -0.219 62.821 63.100 -0.101 0.000 0.771 11 P CB 0.721 32.342 31.700 -0.132 0.000 0.858 12 Q N 1.632 121.452 119.800 0.034 0.000 2.230 12 Q HA 0.545 4.884 4.340 -0.001 0.000 0.248 12 Q C -1.416 174.448 176.000 -0.226 0.000 0.915 12 Q CA -0.716 54.951 55.803 -0.226 0.000 0.900 12 Q CB 0.704 29.289 28.738 -0.255 0.000 1.229 12 Q HN 0.308 nan 8.270 nan 0.000 0.439 13 L N 2.517 123.550 121.223 -0.316 0.000 2.438 13 L HA 0.455 4.795 4.340 -0.001 0.000 0.270 13 L C -1.203 175.515 176.870 -0.253 0.000 0.972 13 L CA -0.040 54.682 54.840 -0.196 0.000 0.831 13 L CB 2.436 44.438 42.059 -0.095 0.000 1.273 13 L HN 0.604 nan 8.230 nan 0.000 0.405 14 T N 3.136 117.548 114.554 -0.238 0.000 2.817 14 T HA 0.623 4.973 4.350 -0.001 0.000 0.293 14 T C 0.193 174.649 174.700 -0.405 0.000 0.964 14 T CA -0.012 61.881 62.100 -0.346 0.000 1.085 14 T CB 0.808 69.464 68.868 -0.354 0.000 0.921 14 T HN 0.816 nan 8.240 nan 0.000 0.502 15 T N 0.059 114.309 114.554 -0.506 0.000 2.773 15 T HA 0.848 5.197 4.350 -0.001 0.000 0.278 15 T C -1.147 173.068 174.700 -0.809 0.000 1.011 15 T CA -0.844 60.986 62.100 -0.450 0.000 1.014 15 T CB 1.096 69.895 68.868 -0.115 0.000 1.293 15 T HN 0.333 nan 8.240 nan 0.000 0.554 16 F N -0.495 119.236 119.950 -0.366 0.000 2.613 16 F HA 0.715 5.239 4.527 -0.004 0.000 0.310 16 F C -0.050 175.361 175.800 -0.650 0.000 1.085 16 F CA -1.217 56.546 58.000 -0.394 0.000 0.945 16 F CB 2.140 40.994 39.000 -0.243 0.000 1.298 16 F HN 0.320 nan 8.300 nan 0.000 0.455 17 R N 1.483 121.791 120.500 -0.321 0.000 2.439 17 R HA 0.637 4.976 4.340 -0.001 0.000 0.310 17 R C -1.691 174.506 176.300 -0.172 0.000 0.955 17 R CA -0.497 55.361 56.100 -0.404 0.000 0.853 17 R CB 1.271 31.348 30.300 -0.372 0.000 1.171 17 R HN 0.677 nan 8.270 nan 0.000 0.449 18 c N 1.484 120.007 118.600 -0.128 0.000 2.456 18 c HA 0.792 5.361 4.570 -0.001 0.000 0.325 18 c C 0.548 174.640 174.090 0.004 0.000 1.217 18 c CA -0.628 55.672 56.329 -0.049 0.000 1.687 18 c CB 1.784 44.271 42.510 -0.038 0.000 2.270 18 c HN 0.902 nan 8.230 nan 0.000 0.499 19 T N -0.880 113.676 114.554 0.004 0.000 2.906 19 T HA 0.447 4.797 4.350 -0.001 0.000 0.295 19 T C 0.403 175.111 174.700 0.013 0.000 1.075 19 T CA -0.773 61.346 62.100 0.033 0.000 1.005 19 T CB 1.532 70.418 68.868 0.030 0.000 1.136 19 T HN 0.623 nan 8.240 nan 0.000 0.498 20 K N 0.324 120.739 120.400 0.025 0.000 2.025 20 K HA -0.052 4.267 4.320 -0.001 0.000 0.207 20 K C 2.494 179.089 176.600 -0.008 0.000 1.049 20 K CA 1.220 57.506 56.287 -0.000 0.000 0.933 20 K CB -0.125 32.380 32.500 0.008 0.000 0.714 20 K HN 0.680 nan 8.250 nan 0.000 0.438 21 R N 0.330 120.833 120.500 0.004 0.000 2.237 21 R HA -0.045 4.294 4.340 -0.001 0.000 0.219 21 R C 1.575 177.872 176.300 -0.006 0.000 1.080 21 R CA 1.618 57.718 56.100 -0.000 0.000 0.995 21 R CB -0.011 30.293 30.300 0.008 0.000 0.875 21 R HN 0.200 nan 8.270 nan 0.000 0.462 22 G N -0.436 108.359 108.800 -0.008 0.000 2.815 22 G HA2 0.411 4.371 3.960 -0.001 0.000 0.215 22 G HA3 0.411 4.371 3.960 -0.001 0.000 0.215 22 G C 0.496 175.381 174.900 -0.024 0.000 1.054 22 G CA 0.192 45.284 45.100 -0.014 0.000 0.832 22 G HN 0.679 nan 8.290 nan 0.000 0.557 23 G N -0.869 107.911 108.800 -0.033 0.000 2.584 23 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.229 23 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.229 23 G C -0.255 174.610 174.900 -0.058 0.000 1.320 23 G CA -0.171 44.897 45.100 -0.053 0.000 0.891 23 G HN 0.790 nan 8.290 nan 0.000 0.573 24 c N 1.404 119.952 118.600 -0.086 0.000 2.223 24 c HA 0.637 5.206 4.570 -0.001 0.000 0.324 24 c C 0.655 174.773 174.090 0.046 0.000 1.196 24 c CA -0.561 55.719 56.329 -0.082 0.000 1.628 24 c CB -0.315 42.031 42.510 -0.272 0.000 2.229 24 c HN 0.567 nan 8.230 nan 0.000 0.486 25 K N 4.846 125.301 120.400 0.091 0.000 2.159 25 K HA 0.446 4.765 4.320 -0.001 0.000 0.266 25 K C -2.435 174.239 176.600 0.123 0.000 0.975 25 K CA -1.240 55.111 56.287 0.106 0.000 0.865 25 K CB 1.230 33.732 32.500 0.004 0.000 1.087 25 K HN 0.407 nan 8.250 nan 0.000 0.446 26 P HA 0.108 nan 4.420 nan 0.000 0.275 26 P C -1.339 175.785 177.300 -0.293 0.000 1.228 26 P CA -0.329 62.589 63.100 -0.303 0.000 0.786 26 P CB 1.185 32.736 31.700 -0.247 0.000 0.927 27 A N 2.000 124.569 122.820 -0.418 0.000 2.515 27 A HA 0.633 4.953 4.320 -0.001 0.000 0.298 27 A C -0.457 176.946 177.584 -0.303 0.000 1.059 27 A CA -0.492 51.371 52.037 -0.291 0.000 0.698 27 A CB 1.015 19.852 19.000 -0.272 0.000 1.289 27 A HN 0.410 nan 8.150 nan 0.000 0.404 28 T N 2.276 116.691 114.554 -0.233 0.000 2.806 28 T HA 0.536 4.885 4.350 -0.001 0.000 0.290 28 T C -0.137 174.396 174.700 -0.278 0.000 0.966 28 T CA 0.067 61.990 62.100 -0.294 0.000 1.060 28 T CB 0.309 69.027 68.868 -0.251 0.000 0.927 28 T HN 0.699 nan 8.240 nan 0.000 0.485 29 N N 0.742 119.200 118.700 -0.403 0.000 2.647 29 N HA 0.741 5.481 4.740 -0.001 0.000 0.266 29 N C -1.597 173.616 175.510 -0.494 0.000 1.373 29 N CA -0.699 52.205 53.050 -0.243 0.000 0.807 29 N CB 1.667 40.128 38.487 -0.043 0.000 1.513 29 N HN 0.424 nan 8.380 nan 0.000 0.505 30 F N 0.285 120.210 119.950 -0.041 0.000 2.603 30 F HA 0.591 5.117 4.527 -0.002 0.000 0.317 30 F C -0.540 175.230 175.800 -0.050 0.000 1.066 30 F CA -0.850 57.101 58.000 -0.082 0.000 0.941 30 F CB 1.328 40.232 39.000 -0.159 0.000 1.291 30 F HN 0.027 nan 8.300 nan 0.000 0.472 31 I N 2.471 123.121 120.570 0.135 0.000 2.441 31 I HA 0.509 4.679 4.170 -0.001 0.000 0.295 31 I C -0.884 175.327 176.117 0.157 0.000 0.994 31 I CA -0.792 60.567 61.300 0.098 0.000 1.144 31 I CB 1.556 39.581 38.000 0.042 0.000 1.314 31 I HN 0.303 nan 8.210 nan 0.000 0.445 32 V N 7.450 127.503 119.914 0.230 0.000 2.709 32 V HA 0.500 4.619 4.120 -0.001 0.000 0.308 32 V C -0.526 175.679 176.094 0.185 0.000 1.062 32 V CA -0.594 61.921 62.300 0.357 0.000 0.901 32 V CB 2.589 34.646 31.823 0.390 0.000 1.003 32 V HN 0.575 nan 8.190 nan 0.000 0.425 33 L N 3.899 125.225 121.223 0.171 0.000 2.395 33 L HA 0.385 4.725 4.340 -0.001 0.000 0.269 33 L C 0.379 177.256 176.870 0.012 0.000 1.133 33 L CA -0.113 54.608 54.840 -0.198 0.000 0.812 33 L CB 0.981 42.692 42.059 -0.581 0.000 1.125 33 L HN 0.794 nan 8.230 nan 0.000 0.452 34 D N 0.224 120.500 120.400 -0.206 0.000 2.472 34 D HA -0.075 4.564 4.640 -0.001 0.000 0.237 34 D C 1.249 177.842 176.300 0.489 0.000 1.141 34 D CA 0.721 54.827 54.000 0.176 0.000 0.875 34 D CB 1.006 41.859 40.800 0.088 0.000 1.192 34 D HN 0.575 nan 8.370 nan 0.000 0.450 35 S N 3.488 119.460 115.700 0.454 0.000 2.374 35 S HA -0.237 4.232 4.470 -0.001 0.000 0.227 35 S C 1.908 176.748 174.600 0.401 0.000 1.037 35 S CA 0.933 59.312 58.200 0.298 0.000 1.024 35 S CB -0.559 62.741 63.200 0.166 0.000 0.861 35 S HN 0.621 nan 8.310 nan 0.000 0.456 36 L N -1.028 120.450 121.223 0.426 0.000 2.622 36 L HA 0.121 4.460 4.340 -0.001 0.000 0.233 36 L C 2.079 179.141 176.870 0.320 0.000 1.156 36 L CA 0.375 55.425 54.840 0.351 0.000 0.866 36 L CB -0.604 41.652 42.059 0.329 0.000 0.980 36 L HN 0.498 nan 8.230 nan 0.000 0.448 37 W N -0.359 121.023 121.300 0.136 0.000 2.942 37 W HA 0.031 4.691 4.660 0.000 0.000 0.263 37 W C 0.801 177.300 176.519 -0.033 0.000 1.296 37 W CA -0.389 56.966 57.345 0.017 0.000 1.504 37 W CB 0.225 29.599 29.460 -0.143 0.000 1.096 37 W HN 0.233 nan 8.180 nan 0.000 0.639 38 H N -0.620 118.552 119.070 0.170 0.000 2.615 38 H HA -0.031 4.524 4.556 -0.001 0.000 0.363 38 H C -0.323 175.152 175.328 0.244 0.000 1.148 38 H CA 0.006 56.133 56.048 0.131 0.000 1.401 38 H CB 0.229 30.060 29.762 0.114 0.000 1.461 38 H HN -0.170 nan 8.280 nan 0.000 0.588 39 W N 4.276 125.689 121.300 0.188 0.000 2.469 39 W HA 0.192 4.851 4.660 -0.001 0.000 0.321 39 W C -1.036 175.548 176.519 0.108 0.000 1.415 39 W CA -0.736 56.704 57.345 0.159 0.000 1.308 39 W CB -0.638 28.935 29.460 0.189 0.000 1.368 39 W HN 0.422 nan 8.180 nan 0.000 0.546 40 I N 8.388 129.051 120.570 0.155 0.000 2.362 40 I HA 0.208 4.377 4.170 -0.001 0.000 0.289 40 I C -0.181 175.809 176.117 -0.211 0.000 0.994 40 I CA -0.846 60.346 61.300 -0.179 0.000 1.158 40 I CB 0.993 38.939 38.000 -0.090 0.000 1.315 40 I HN 0.475 nan 8.210 nan 0.000 0.451 41 H N 3.966 122.786 119.070 -0.416 0.000 2.894 41 H HA 0.689 5.245 4.556 -0.001 0.000 0.368 41 H C -0.797 174.438 175.328 -0.156 0.000 1.181 41 H CA -1.372 54.513 56.048 -0.273 0.000 1.146 41 H CB 0.771 30.217 29.762 -0.527 0.000 1.839 41 H HN 0.334 nan 8.280 nan 0.000 0.557 42 R N 0.675 121.261 120.500 0.144 0.000 2.694 42 R HA 0.515 4.855 4.340 -0.001 0.000 0.268 42 R C 0.177 176.559 176.300 0.137 0.000 1.061 42 R CA -0.013 56.143 56.100 0.093 0.000 1.133 42 R CB 0.486 30.832 30.300 0.076 0.000 1.020 42 R HN 0.790 nan 8.270 nan 0.000 0.475 43 A N 1.742 124.597 122.820 0.057 0.000 2.366 43 A HA 0.009 4.328 4.320 -0.001 0.000 0.250 43 A C 0.218 177.829 177.584 0.046 0.000 1.099 43 A CA -0.417 51.650 52.037 0.050 0.000 0.794 43 A CB 0.199 19.204 19.000 0.009 0.000 1.056 43 A HN 0.753 nan 8.150 nan 0.000 0.499 44 E N 0.140 120.360 120.200 0.033 0.000 2.608 44 E HA 0.118 4.467 4.350 -0.001 0.000 0.259 44 E C 1.139 177.749 176.600 0.017 0.000 0.951 44 E CA 1.502 57.913 56.400 0.019 0.000 0.945 44 E CB -0.071 29.638 29.700 0.014 0.000 0.916 44 E HN 1.747 nan 8.360 nan 0.000 0.477 45 G N 3.964 112.773 108.800 0.015 0.000 2.184 45 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.264 45 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.264 45 G C 0.738 175.647 174.900 0.015 0.000 0.975 45 G CA 0.480 45.588 45.100 0.013 0.000 0.642 45 G HN 0.525 nan 8.290 nan 0.000 0.536 46 L N 0.690 121.926 121.223 0.021 0.000 2.653 46 L HA 0.511 4.850 4.340 -0.001 0.000 0.231 46 L C 1.501 178.386 176.870 0.027 0.000 1.153 46 L CA 0.340 55.194 54.840 0.022 0.000 0.933 46 L CB -0.291 41.782 42.059 0.024 0.000 1.175 46 L HN 1.041 nan 8.230 nan 0.000 0.473 47 G N 1.048 109.864 108.800 0.027 0.000 2.746 47 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.685 47 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.685 47 G C -2.819 172.107 174.900 0.043 0.000 1.350 47 G CA -0.986 44.132 45.100 0.030 0.000 0.837 47 G HN 0.037 nan 8.290 nan 0.000 0.564 48 P HA 0.643 nan 4.420 nan 0.000 0.276 48 P C 0.611 177.956 177.300 0.074 0.000 1.252 48 P CA 1.077 64.215 63.100 0.063 0.000 0.802 48 P CB 1.272 33.004 31.700 0.053 0.000 1.035 49 G N -0.997 107.865 108.800 0.103 0.000 2.459 49 G HA2 0.373 4.332 3.960 -0.001 0.000 0.685 49 G HA3 0.373 4.332 3.960 -0.001 0.000 0.685 49 G C -0.478 174.506 174.900 0.140 0.000 1.303 49 G CA -0.433 44.731 45.100 0.106 0.000 0.907 49 G HN 0.726 nan 8.290 nan 0.000 0.632 50 G N -1.937 106.946 108.800 0.138 0.000 2.702 50 G HA2 0.532 4.491 3.960 -0.001 0.000 0.254 50 G HA3 0.532 4.491 3.960 -0.001 0.000 0.254 50 G C 0.149 175.122 174.900 0.121 0.000 1.380 50 G CA 0.333 45.526 45.100 0.155 0.000 1.042 50 G HN 1.483 nan 8.290 nan 0.000 0.557 51 c N 0.568 119.259 118.600 0.152 0.000 2.534 51 c HA 0.748 5.317 4.570 -0.001 0.000 0.285 51 c C 0.794 174.965 174.090 0.136 0.000 1.505 51 c CA -0.023 56.402 56.329 0.159 0.000 1.715 51 c CB -1.267 41.423 42.510 0.300 0.000 2.935 51 c HN 1.397 nan 8.230 nan 0.000 0.540 52 G N 1.528 110.379 108.800 0.086 0.000 2.697 52 G HA2 -0.013 3.947 3.960 -0.001 0.000 0.686 52 G HA3 -0.013 3.947 3.960 -0.001 0.000 0.686 52 G C -1.378 173.570 174.900 0.079 0.000 1.179 52 G CA -0.853 44.276 45.100 0.047 0.000 0.765 52 G HN 0.287 nan 8.290 nan 0.000 0.649 53 D N -0.476 119.956 120.400 0.053 0.000 2.294 53 D HA 0.418 5.058 4.640 -0.001 0.000 0.250 53 D C 0.467 176.821 176.300 0.090 0.000 1.058 53 D CA -0.093 53.959 54.000 0.086 0.000 0.950 53 D CB 1.123 41.969 40.800 0.076 0.000 1.158 53 D HN 0.560 nan 8.370 nan 0.000 0.453 54 W N 0.566 121.853 121.300 -0.022 0.000 2.231 54 W HA 0.265 4.924 4.660 -0.001 0.000 0.341 54 W C 1.306 177.807 176.519 -0.031 0.000 1.298 54 W CA 1.403 58.727 57.345 -0.035 0.000 1.266 54 W CB 0.244 29.645 29.460 -0.097 0.000 1.172 54 W HN 0.645 nan 8.180 nan 0.000 0.568 55 G N 2.704 110.775 108.800 -1.214 0.000 2.195 55 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.246 55 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.246 55 G C -0.109 174.528 174.900 -0.438 0.000 0.984 55 G CA 0.087 44.582 45.100 -1.009 0.000 0.633 55 G HN 0.634 nan 8.290 nan 0.000 0.525 56 N N 0.283 118.809 118.700 -0.289 0.000 2.455 56 N HA 0.529 5.268 4.740 -0.001 0.000 0.278 56 N C -3.125 172.290 175.510 -0.158 0.000 1.291 56 N CA -1.235 51.711 53.050 -0.175 0.000 0.780 56 N CB 2.615 41.038 38.487 -0.108 0.000 1.520 56 N HN -0.031 nan 8.380 nan 0.000 0.486 57 P HA 0.193 nan 4.420 nan 0.000 0.271 57 P C -2.515 174.683 177.300 -0.171 0.000 1.233 57 P CA -0.686 62.319 63.100 -0.158 0.000 0.789 57 P CB -0.631 30.991 31.700 -0.129 0.000 0.951 58 P HA 0.224 nan 4.420 nan 0.000 0.272 58 P C -2.492 174.726 177.300 -0.138 0.000 1.230 58 P CA -1.692 61.265 63.100 -0.238 0.000 0.788 58 P CB -1.299 30.140 31.700 -0.434 0.000 0.949 59 P HA 0.111 nan 4.420 nan 0.000 0.267 59 P C 0.683 177.949 177.300 -0.056 0.000 1.205 59 P CA 0.198 63.268 63.100 -0.050 0.000 0.765 59 P CB 0.305 31.995 31.700 -0.017 0.000 0.828 60 K N 2.109 122.479 120.400 -0.050 0.000 2.147 60 K HA -0.177 4.142 4.320 -0.001 0.000 0.205 60 K C 1.473 178.050 176.600 -0.037 0.000 1.049 60 K CA 1.687 57.945 56.287 -0.049 0.000 0.936 60 K CB -0.175 32.299 32.500 -0.043 0.000 0.722 60 K HN 0.616 nan 8.250 nan 0.000 0.446 61 D N 0.572 120.957 120.400 -0.025 0.000 2.087 61 D HA -0.169 4.471 4.640 -0.001 0.000 0.192 61 D C 1.812 178.101 176.300 -0.020 0.000 0.993 61 D CA 1.986 55.975 54.000 -0.018 0.000 0.828 61 D CB -0.808 39.987 40.800 -0.008 0.000 0.968 61 D HN 0.191 nan 8.370 nan 0.000 0.448 62 V N -1.923 117.981 119.914 -0.016 0.000 3.129 62 V HA 0.174 4.294 4.120 -0.001 0.000 0.259 62 V C 0.957 177.033 176.094 -0.030 0.000 1.116 62 V CA 0.092 62.384 62.300 -0.013 0.000 1.127 62 V CB -0.721 31.105 31.823 0.006 0.000 0.742 62 V HN 0.295 nan 8.190 nan 0.000 0.474 63 c N 2.484 121.052 118.600 -0.052 0.000 3.273 63 c HA 0.508 5.077 4.570 -0.001 0.000 0.227 63 c C -0.886 173.151 174.090 -0.088 0.000 1.409 63 c CA -0.527 55.753 56.329 -0.081 0.000 1.516 63 c CB 0.296 42.730 42.510 -0.127 0.000 1.853 63 c HN 0.440 nan 8.230 nan 0.000 0.472 64 P HA -0.024 nan 4.420 nan 0.000 0.225 64 P C -0.104 177.146 177.300 -0.083 0.000 1.156 64 P CA 1.513 64.572 63.100 -0.069 0.000 0.787 64 P CB 0.353 32.021 31.700 -0.054 0.000 0.802 65 D N -3.680 116.661 120.400 -0.099 0.000 2.643 65 D HA 0.186 4.825 4.640 -0.001 0.000 0.283 65 D C 0.723 176.929 176.300 -0.156 0.000 1.242 65 D CA -0.951 52.977 54.000 -0.121 0.000 0.863 65 D CB 0.598 41.327 40.800 -0.119 0.000 1.382 65 D HN -0.378 nan 8.370 nan 0.000 0.444 66 V N 0.170 119.968 119.914 -0.193 0.000 2.261 66 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 66 V C 1.952 177.808 176.094 -0.398 0.000 1.047 66 V CA 2.247 64.401 62.300 -0.244 0.000 1.015 66 V CB -0.897 30.783 31.823 -0.238 0.000 0.642 66 V HN 0.593 nan 8.190 nan 0.000 0.446 67 E N 0.448 120.306 120.200 -0.570 0.000 2.058 67 E HA -0.189 4.161 4.350 -0.001 0.000 0.194 67 E C 2.366 178.805 176.600 -0.268 0.000 0.997 67 E CA 1.824 57.822 56.400 -0.670 0.000 0.801 67 E CB -0.470 28.971 29.700 -0.432 0.000 0.746 67 E HN 0.519 nan 8.360 nan 0.000 0.450 68 S N -0.080 115.516 115.700 -0.174 0.000 2.368 68 S HA -0.190 4.280 4.470 -0.001 0.000 0.225 68 S C 2.092 176.657 174.600 -0.058 0.000 1.030 68 S CA 0.977 59.124 58.200 -0.089 0.000 0.999 68 S CB -0.573 62.584 63.200 -0.072 0.000 0.844 68 S HN 0.452 nan 8.310 nan 0.000 0.459 69 c N 1.865 120.425 118.600 -0.066 0.000 2.422 69 c HA 0.074 4.643 4.570 -0.001 0.000 0.279 69 c C 2.918 177.052 174.090 0.073 0.000 1.305 69 c CA 0.654 56.987 56.329 0.006 0.000 1.757 69 c CB -1.487 41.005 42.510 -0.030 0.000 1.962 69 c HN 0.613 nan 8.230 nan 0.000 0.499 70 A N 0.837 123.670 122.820 0.021 0.000 1.969 70 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 70 A C 2.199 179.803 177.584 0.034 0.000 1.169 70 A CA 1.877 53.951 52.037 0.062 0.000 0.635 70 A CB -0.493 18.582 19.000 0.126 0.000 0.810 70 A HN 0.862 nan 8.150 nan 0.000 0.445 71 K N -1.708 118.701 120.400 0.016 0.000 2.284 71 K HA 0.089 4.409 4.320 -0.001 0.000 0.198 71 K C 0.689 177.284 176.600 -0.009 0.000 1.048 71 K CA 0.837 57.128 56.287 0.006 0.000 0.987 71 K CB -0.101 32.408 32.500 0.015 0.000 0.800 71 K HN 0.181 nan 8.250 nan 0.000 0.486 72 N N 0.409 119.108 118.700 -0.002 0.000 2.412 72 N HA 0.043 4.782 4.740 -0.001 0.000 0.184 72 N C -0.603 174.905 175.510 -0.003 0.000 1.101 72 N CA 0.207 53.258 53.050 0.001 0.000 0.881 72 N CB 0.153 38.645 38.487 0.008 0.000 0.969 72 N HN 0.167 nan 8.380 nan 0.000 0.459 73 c N 1.768 120.360 118.600 -0.013 0.000 2.364 73 c HA 0.517 5.086 4.570 -0.001 0.000 0.324 73 c C -0.409 173.555 174.090 -0.210 0.000 1.234 73 c CA -1.097 55.202 56.329 -0.050 0.000 1.417 73 c CB 0.848 43.440 42.510 0.135 0.000 2.101 73 c HN 0.105 nan 8.230 nan 0.000 0.466 74 I N 3.650 123.983 120.570 -0.396 0.000 2.362 74 I HA 0.365 4.535 4.170 -0.001 0.000 0.289 74 I C 0.057 175.790 176.117 -0.640 0.000 0.994 74 I CA -0.718 60.254 61.300 -0.548 0.000 1.158 74 I CB 1.375 38.958 38.000 -0.695 0.000 1.315 74 I HN 0.731 nan 8.210 nan 0.000 0.451 75 M N 5.904 125.227 119.600 -0.460 0.000 2.151 75 M HA 0.233 4.712 4.480 -0.001 0.000 0.349 75 M C -0.049 176.132 176.300 -0.198 0.000 1.284 75 M CA -0.347 54.745 55.300 -0.348 0.000 1.173 75 M CB 0.270 32.630 32.600 -0.400 0.000 1.469 75 M HN 0.366 nan 8.290 nan 0.000 0.439 76 E N 3.124 123.273 120.200 -0.085 0.000 2.354 76 E HA 0.266 4.616 4.350 -0.001 0.000 0.269 76 E C 0.241 177.038 176.600 0.329 0.000 1.036 76 E CA 0.026 56.500 56.400 0.122 0.000 0.876 76 E CB 1.021 30.861 29.700 0.233 0.000 1.009 76 E HN 0.846 nan 8.360 nan 0.000 0.416 77 G N 1.706 110.721 108.800 0.358 0.000 2.569 77 G HA2 0.347 4.306 3.960 -0.001 0.000 0.249 77 G HA3 0.347 4.306 3.960 -0.001 0.000 0.249 77 G C -0.074 174.977 174.900 0.251 0.000 1.216 77 G CA -0.529 44.789 45.100 0.364 0.000 0.845 77 G HN 0.438 nan 8.290 nan 0.000 0.568 78 I N 2.723 123.374 120.570 0.135 0.000 2.330 78 I HA 0.226 4.395 4.170 -0.001 0.000 0.286 78 I C -1.451 174.721 176.117 0.091 0.000 1.025 78 I CA -1.992 59.317 61.300 0.016 0.000 1.197 78 I CB 2.751 40.503 38.000 -0.413 0.000 1.358 78 I HN 0.364 nan 8.210 nan 0.000 0.467 79 P HA 0.010 nan 4.420 nan 0.000 0.235 79 P C -0.044 177.331 177.300 0.125 0.000 1.177 79 P CA 0.819 63.978 63.100 0.098 0.000 0.785 79 P CB 0.352 32.106 31.700 0.091 0.000 0.885 80 D N -1.151 119.353 120.400 0.173 0.000 2.330 80 D HA 0.090 4.729 4.640 -0.001 0.000 0.249 80 D C 0.314 176.773 176.300 0.265 0.000 1.306 80 D CA -0.847 53.262 54.000 0.181 0.000 0.956 80 D CB 0.110 40.980 40.800 0.117 0.000 1.261 80 D HN -0.264 nan 8.370 nan 0.000 0.544 81 Y N 1.510 121.838 120.300 0.046 0.000 2.315 81 Y HA -0.199 4.351 4.550 -0.000 0.000 0.288 81 Y C 2.615 178.590 175.900 0.126 0.000 1.154 81 Y CA 1.636 59.778 58.100 0.070 0.000 1.229 81 Y CB -0.319 38.133 38.460 -0.013 0.000 0.980 81 Y HN 0.478 nan 8.280 nan 0.000 0.540 82 S N -0.570 115.254 115.700 0.206 0.000 2.419 82 S HA -0.203 4.266 4.470 -0.001 0.000 0.233 82 S C 1.654 176.289 174.600 0.058 0.000 1.016 82 S CA 1.013 59.278 58.200 0.108 0.000 0.974 82 S CB -0.292 62.946 63.200 0.063 0.000 0.786 82 S HN 0.436 nan 8.310 nan 0.000 0.492 83 Q N -0.106 119.727 119.800 0.055 0.000 2.437 83 Q HA 0.022 4.362 4.340 -0.001 0.000 0.210 83 Q C 0.349 176.162 176.000 -0.312 0.000 0.972 83 Q CA 0.925 56.656 55.803 -0.121 0.000 0.903 83 Q CB -0.487 28.147 28.738 -0.173 0.000 0.967 83 Q HN 0.852 nan 8.270 nan 0.000 0.486 84 Y N -0.682 119.574 120.300 -0.073 0.000 2.584 84 Y HA 0.355 4.905 4.550 -0.001 0.000 0.254 84 Y C 1.339 177.210 175.900 -0.049 0.000 1.177 84 Y CA 0.063 58.117 58.100 -0.077 0.000 1.216 84 Y CB 0.666 39.030 38.460 -0.160 0.000 1.172 84 Y HN 0.185 nan 8.280 nan 0.000 0.529 85 G N 0.377 109.211 108.800 0.056 0.000 2.143 85 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.248 85 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.248 85 G C -0.453 174.483 174.900 0.060 0.000 0.991 85 G CA 0.271 45.394 45.100 0.038 0.000 0.689 85 G HN 0.136 nan 8.290 nan 0.000 0.522 86 V N 1.586 121.559 119.914 0.099 0.000 2.378 86 V HA 0.807 4.927 4.120 -0.001 0.000 0.288 86 V C 0.378 176.551 176.094 0.132 0.000 1.016 86 V CA 0.191 62.563 62.300 0.121 0.000 0.840 86 V CB 1.465 33.398 31.823 0.182 0.000 0.994 86 V HN 0.892 nan 8.190 nan 0.000 0.431 87 T N 0.510 115.113 114.554 0.082 0.000 2.900 87 T HA 0.830 5.179 4.350 -0.001 0.000 0.303 87 T C -0.365 174.358 174.700 0.038 0.000 1.142 87 T CA -0.616 61.519 62.100 0.059 0.000 1.007 87 T CB 2.231 71.121 68.868 0.038 0.000 1.156 87 T HN 0.725 nan 8.240 nan 0.000 0.490 88 T N -0.718 113.849 114.554 0.021 0.000 2.916 88 T HA 0.759 5.108 4.350 -0.001 0.000 0.292 88 T C -1.036 173.664 174.700 0.000 0.000 1.055 88 T CA -0.850 61.255 62.100 0.008 0.000 1.009 88 T CB 1.819 70.680 68.868 -0.010 0.000 1.118 88 T HN 0.794 nan 8.240 nan 0.000 0.497 89 N N 0.014 118.713 118.700 -0.002 0.000 2.664 89 N HA 0.477 5.216 4.740 -0.001 0.000 0.268 89 N C 0.719 176.225 175.510 -0.007 0.000 1.222 89 N CA 0.832 53.880 53.050 -0.004 0.000 0.805 89 N CB 0.766 39.255 38.487 0.004 0.000 1.399 89 N HN 1.347 nan 8.380 nan 0.000 0.547 90 G N 2.404 111.188 108.800 -0.026 0.000 2.675 90 G HA2 -0.389 3.571 3.960 -0.001 0.000 0.312 90 G HA3 -0.389 3.571 3.960 -0.001 0.000 0.312 90 G C 0.780 175.654 174.900 -0.043 0.000 1.186 90 G CA 1.220 46.300 45.100 -0.034 0.000 0.965 90 G HN 1.245 nan 8.290 nan 0.000 0.548 91 T N -1.812 112.743 114.554 0.003 0.000 3.092 91 T HA 0.616 4.965 4.350 -0.001 0.000 0.258 91 T C 0.679 175.416 174.700 0.062 0.000 1.031 91 T CA 1.132 63.249 62.100 0.029 0.000 0.925 91 T CB 0.315 69.266 68.868 0.137 0.000 1.036 91 T HN 0.777 nan 8.240 nan 0.000 0.544 92 S N 1.578 117.305 115.700 0.045 0.000 2.475 92 S HA 0.722 5.192 4.470 -0.001 0.000 0.298 92 S C -0.983 173.645 174.600 0.048 0.000 1.119 92 S CA -0.793 57.440 58.200 0.056 0.000 1.085 92 S CB 1.573 64.796 63.200 0.038 0.000 1.028 92 S HN 0.473 nan 8.310 nan 0.000 0.489 93 L N 3.734 125.001 121.223 0.073 0.000 2.333 93 L HA 0.616 4.956 4.340 -0.001 0.000 0.280 93 L C -0.356 176.534 176.870 0.034 0.000 1.004 93 L CA -0.391 54.490 54.840 0.070 0.000 0.820 93 L CB 1.187 43.318 42.059 0.119 0.000 1.247 93 L HN 0.667 nan 8.230 nan 0.000 0.416 94 R N 5.736 126.248 120.500 0.020 0.000 2.387 94 R HA 0.699 5.039 4.340 -0.001 0.000 0.314 94 R C -1.875 174.427 176.300 0.004 0.000 0.958 94 R CA -0.615 55.480 56.100 -0.009 0.000 0.846 94 R CB 0.901 31.200 30.300 -0.001 0.000 1.147 94 R HN 0.791 nan 8.270 nan 0.000 0.447 95 L N 4.682 125.892 121.223 -0.022 0.000 2.319 95 L HA 0.408 4.748 4.340 -0.001 0.000 0.281 95 L C -0.480 176.405 176.870 0.025 0.000 1.005 95 L CA -0.759 54.088 54.840 0.012 0.000 0.828 95 L CB 2.016 44.091 42.059 0.026 0.000 1.227 95 L HN 0.552 nan 8.230 nan 0.000 0.415 96 Q N 2.111 121.935 119.800 0.040 0.000 2.303 96 Q HA 0.169 4.508 4.340 -0.001 0.000 0.257 96 Q C 0.655 176.698 176.000 0.072 0.000 0.941 96 Q CA -0.351 55.484 55.803 0.054 0.000 0.931 96 Q CB 1.963 30.718 28.738 0.029 0.000 1.215 96 Q HN 0.524 nan 8.270 nan 0.000 0.437 97 H N 3.615 122.666 119.070 -0.031 0.000 2.363 97 H HA 0.061 4.616 4.556 -0.001 0.000 0.301 97 H C -0.123 175.131 175.328 -0.124 0.000 1.074 97 H CA 0.938 56.924 56.048 -0.105 0.000 1.354 97 H CB 0.572 30.222 29.762 -0.187 0.000 1.397 97 H HN 0.490 nan 8.280 nan 0.000 0.516 98 I N 2.134 122.637 120.570 -0.112 0.000 2.436 98 I HA 0.176 4.346 4.170 -0.001 0.000 0.289 98 I C -0.416 175.770 176.117 0.115 0.000 1.010 98 I CA -0.594 60.674 61.300 -0.054 0.000 1.098 98 I CB 2.535 40.564 38.000 0.048 0.000 1.266 98 I HN 0.046 nan 8.210 nan 0.000 0.434 99 L N 6.792 128.041 121.223 0.042 0.000 2.456 99 L HA 0.299 4.638 4.340 -0.001 0.000 0.257 99 L C -1.360 175.494 176.870 -0.027 0.000 1.162 99 L CA -1.432 53.400 54.840 -0.013 0.000 0.808 99 L CB 0.322 42.342 42.059 -0.065 0.000 1.136 99 L HN 0.334 nan 8.230 nan 0.000 0.466 100 P HA -0.204 nan 4.420 nan 0.000 0.217 100 P C 0.449 177.685 177.300 -0.106 0.000 1.151 100 P CA 1.359 64.205 63.100 -0.424 0.000 0.849 100 P CB -0.094 31.399 31.700 -0.345 0.000 0.787 101 D N -2.585 117.790 120.400 -0.042 0.000 2.324 101 D HA 0.151 4.790 4.640 -0.001 0.000 0.235 101 D C 1.402 177.737 176.300 0.058 0.000 1.095 101 D CA 0.606 54.610 54.000 0.007 0.000 0.871 101 D CB -0.885 39.899 40.800 -0.027 0.000 0.906 101 D HN 0.252 nan 8.370 nan 0.000 0.522 102 G N -0.029 108.853 108.800 0.137 0.000 2.241 102 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.244 102 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.244 102 G C 0.518 175.440 174.900 0.037 0.000 0.998 102 G CA -0.122 45.047 45.100 0.116 0.000 0.621 102 G HN 0.451 nan 8.290 nan 0.000 0.519 103 R N -0.210 120.282 120.500 -0.014 0.000 2.734 103 R HA 0.395 4.735 4.340 -0.001 0.000 0.266 103 R C 0.136 176.375 176.300 -0.101 0.000 1.044 103 R CA 0.592 56.651 56.100 -0.068 0.000 1.128 103 R CB 0.753 30.985 30.300 -0.113 0.000 1.010 103 R HN 0.160 nan 8.270 nan 0.000 0.461 104 V N 4.834 124.660 119.914 -0.147 0.000 2.260 104 V HA 0.126 4.245 4.120 -0.001 0.000 0.263 104 V C -1.378 174.566 176.094 -0.249 0.000 1.036 104 V CA -0.985 61.141 62.300 -0.290 0.000 0.874 104 V CB 0.945 32.569 31.823 -0.331 0.000 1.116 104 V HN 0.846 nan 8.190 nan 0.000 0.454 105 P HA -0.095 nan 4.420 nan 0.000 0.218 105 P C 0.865 178.255 177.300 0.149 0.000 1.149 105 P CA 0.775 63.874 63.100 -0.001 0.000 0.817 105 P CB 0.297 32.003 31.700 0.011 0.000 0.785 106 S N 0.510 116.202 115.700 -0.013 0.000 3.405 106 S HA -0.078 4.391 4.470 -0.001 0.000 0.373 106 S C -2.022 172.776 174.600 0.331 0.000 0.939 106 S CA -0.145 58.189 58.200 0.223 0.000 1.295 106 S CB -1.157 62.187 63.200 0.239 0.000 0.919 106 S HN 0.258 nan 8.310 nan 0.000 0.535 107 P HA 0.196 nan 4.420 nan 0.000 0.269 107 P C -0.256 176.789 177.300 -0.424 0.000 1.209 107 P CA -0.029 62.964 63.100 -0.178 0.000 0.776 107 P CB 0.514 32.148 31.700 -0.110 0.000 0.876 108 R N 2.107 121.989 120.500 -1.030 0.000 2.513 108 R HA 0.555 4.894 4.340 -0.001 0.000 0.301 108 R C -0.916 174.857 176.300 -0.877 0.000 0.968 108 R CA -0.781 54.803 56.100 -0.861 0.000 0.872 108 R CB 1.334 31.054 30.300 -0.966 0.000 1.177 108 R HN 0.394 nan 8.270 nan 0.000 0.444 109 V N 0.913 120.440 119.914 -0.646 0.000 3.102 109 V HA 0.702 4.822 4.120 -0.001 0.000 0.312 109 V C -1.526 174.139 176.094 -0.714 0.000 1.135 109 V CA -0.941 60.965 62.300 -0.658 0.000 1.022 109 V CB 1.777 33.458 31.823 -0.237 0.000 1.056 109 V HN 0.671 nan 8.190 nan 0.000 0.436 110 Y N 1.018 121.304 120.300 -0.023 0.000 2.562 110 Y HA 0.775 5.324 4.550 -0.001 0.000 0.343 110 Y C -0.288 175.647 175.900 0.058 0.000 1.025 110 Y CA -1.473 56.598 58.100 -0.047 0.000 1.082 110 Y CB 1.693 40.099 38.460 -0.090 0.000 1.264 110 Y HN 0.713 nan 8.280 nan 0.000 0.478 111 L N 2.795 124.135 121.223 0.194 0.000 2.290 111 L HA 0.452 4.791 4.340 -0.001 0.000 0.284 111 L C -0.905 176.121 176.870 0.259 0.000 1.078 111 L CA 0.095 55.038 54.840 0.172 0.000 0.815 111 L CB 0.116 42.239 42.059 0.108 0.000 1.162 111 L HN 0.550 nan 8.230 nan 0.000 0.435 112 L N 3.362 124.714 121.223 0.215 0.000 2.352 112 L HA 0.422 4.762 4.340 -0.001 0.000 0.269 112 L C -0.085 176.883 176.870 0.162 0.000 1.034 112 L CA -1.102 53.846 54.840 0.179 0.000 0.806 112 L CB 1.477 43.569 42.059 0.055 0.000 1.244 112 L HN 0.677 nan 8.230 nan 0.000 0.447 113 D N 0.697 121.175 120.400 0.131 0.000 2.380 113 D HA -0.037 4.602 4.640 -0.001 0.000 0.254 113 D C 0.756 177.158 176.300 0.171 0.000 1.288 113 D CA -0.370 53.707 54.000 0.129 0.000 1.008 113 D CB 0.432 41.291 40.800 0.098 0.000 1.099 113 D HN 0.562 nan 8.370 nan 0.000 0.537 114 K N -1.672 118.816 120.400 0.147 0.000 2.442 114 K HA -0.126 4.193 4.320 -0.001 0.000 0.198 114 K C 1.347 178.075 176.600 0.214 0.000 1.042 114 K CA 1.461 57.877 56.287 0.215 0.000 0.958 114 K CB -0.611 31.953 32.500 0.107 0.000 0.766 114 K HN 0.531 nan 8.250 nan 0.000 0.474 115 T N -2.036 112.573 114.554 0.092 0.000 3.057 115 T HA 0.187 4.536 4.350 -0.001 0.000 0.254 115 T C 0.728 175.387 174.700 -0.067 0.000 1.094 115 T CA 0.206 62.313 62.100 0.013 0.000 1.088 115 T CB -0.084 68.785 68.868 0.001 0.000 0.934 115 T HN 0.394 nan 8.240 nan 0.000 0.497 116 K N -0.477 119.877 120.400 -0.077 0.000 3.583 116 K HA -0.187 4.133 4.320 -0.001 0.000 0.287 116 K C 1.356 177.909 176.600 -0.078 0.000 1.269 116 K CA 1.214 57.378 56.287 -0.205 0.000 0.998 116 K CB -1.051 31.229 32.500 -0.367 0.000 1.284 116 K HN 0.357 nan 8.250 nan 0.000 0.472 117 R N 0.706 121.182 120.500 -0.041 0.000 2.290 117 R HA 0.151 4.490 4.340 -0.001 0.000 0.197 117 R C 0.747 176.996 176.300 -0.085 0.000 0.913 117 R CA 0.256 56.336 56.100 -0.033 0.000 1.040 117 R CB 0.419 30.692 30.300 -0.044 0.000 0.992 117 R HN 0.139 nan 8.270 nan 0.000 0.500 118 R N -0.282 120.158 120.500 -0.100 0.000 2.707 118 R HA 0.186 4.526 4.340 -0.001 0.000 0.272 118 R C -1.435 174.797 176.300 -0.114 0.000 1.011 118 R CA -0.721 55.300 56.100 -0.131 0.000 0.893 118 R CB 0.936 31.213 30.300 -0.038 0.000 1.233 118 R HN -0.175 nan 8.270 nan 0.000 0.464 119 Y N 1.177 121.499 120.300 0.037 0.000 2.397 119 Y HA 0.078 4.627 4.550 -0.002 0.000 0.335 119 Y C 0.672 176.583 175.900 0.018 0.000 1.213 119 Y CA 0.144 58.259 58.100 0.025 0.000 1.391 119 Y CB 0.494 38.946 38.460 -0.015 0.000 1.293 119 Y HN 0.579 nan 8.280 nan 0.000 0.557 120 E N 2.298 122.624 120.200 0.211 0.000 2.384 120 E HA 0.097 4.447 4.350 -0.001 0.000 0.266 120 E C -1.098 175.538 176.600 0.060 0.000 1.012 120 E CA -0.056 56.430 56.400 0.143 0.000 0.901 120 E CB 0.312 30.117 29.700 0.175 0.000 0.967 120 E HN 0.299 nan 8.360 nan 0.000 0.435 121 M N 5.068 124.690 119.600 0.036 0.000 2.061 121 M HA 0.269 4.748 4.480 -0.001 0.000 0.346 121 M C -1.123 175.033 176.300 -0.241 0.000 1.112 121 M CA -0.844 54.385 55.300 -0.118 0.000 1.021 121 M CB 0.365 32.917 32.600 -0.080 0.000 1.530 121 M HN 0.409 nan 8.290 nan 0.000 0.437 122 L N 4.516 125.513 121.223 -0.377 0.000 2.312 122 L HA 0.304 4.643 4.340 -0.001 0.000 0.281 122 L C 0.440 177.001 176.870 -0.514 0.000 1.070 122 L CA 0.094 54.702 54.840 -0.386 0.000 0.805 122 L CB 0.436 42.169 42.059 -0.544 0.000 1.174 122 L HN 0.447 nan 8.230 nan 0.000 0.434 123 H N 5.763 124.782 119.070 -0.084 0.000 2.736 123 H HA 0.284 4.840 4.556 0.001 0.000 0.271 123 H C 0.317 175.646 175.328 0.001 0.000 1.184 123 H CA -0.191 55.826 56.048 -0.051 0.000 1.378 123 H CB 1.045 30.794 29.762 -0.021 0.000 1.428 123 H HN 0.595 nan 8.280 nan 0.000 0.500 124 L N 0.909 122.132 121.223 -0.000 0.000 2.585 124 L HA 0.075 4.414 4.340 -0.001 0.000 0.226 124 L C 0.817 177.828 176.870 0.235 0.000 1.113 124 L CA 0.298 55.186 54.840 0.079 0.000 0.876 124 L CB 0.295 42.158 42.059 -0.328 0.000 1.072 124 L HN 0.287 nan 8.230 nan 0.000 0.468 125 T N 0.921 115.583 114.554 0.181 0.000 2.867 125 T HA 0.255 4.605 4.350 -0.001 0.000 0.297 125 T C 1.171 175.982 174.700 0.185 0.000 0.989 125 T CA 1.050 63.261 62.100 0.185 0.000 1.159 125 T CB 0.747 69.686 68.868 0.119 0.000 0.928 125 T HN 0.577 nan 8.240 nan 0.000 0.538 126 G N 2.205 111.042 108.800 0.062 0.000 2.159 126 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.256 126 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.256 126 G C -0.090 174.473 174.900 -0.562 0.000 0.977 126 G CA -0.210 44.737 45.100 -0.254 0.000 0.652 126 G HN 0.587 nan 8.290 nan 0.000 0.531 127 F N 0.068 120.159 119.950 0.235 0.000 2.790 127 F HA 0.723 5.248 4.527 -0.003 0.000 0.337 127 F C 0.237 176.243 175.800 0.343 0.000 1.163 127 F CA -0.588 57.566 58.000 0.257 0.000 0.997 127 F CB 1.254 40.407 39.000 0.256 0.000 1.437 127 F HN 0.246 nan 8.300 nan 0.000 0.512 128 E N 0.145 120.679 120.200 0.557 0.000 2.343 128 E HA 0.544 4.893 4.350 -0.001 0.000 0.270 128 E C -2.125 174.795 176.600 0.533 0.000 0.895 128 E CA -0.661 56.024 56.400 0.475 0.000 0.767 128 E CB 2.965 32.846 29.700 0.302 0.000 1.248 128 E HN 0.426 nan 8.360 nan 0.000 0.440 129 F N 1.253 121.414 119.950 0.353 0.000 2.507 129 F HA 0.533 5.059 4.527 -0.001 0.000 0.325 129 F C -1.163 174.774 175.800 0.227 0.000 1.116 129 F CA -0.086 58.115 58.000 0.335 0.000 0.930 129 F CB 2.322 41.490 39.000 0.279 0.000 1.146 129 F HN 0.509 nan 8.300 nan 0.000 0.447 130 T N 6.323 120.822 114.554 -0.092 0.000 2.896 130 T HA 0.750 5.099 4.350 -0.001 0.000 0.297 130 T C -1.545 173.142 174.700 -0.022 0.000 1.108 130 T CA -0.426 61.643 62.100 -0.052 0.000 1.004 130 T CB 1.800 70.632 68.868 -0.059 0.000 1.159 130 T HN 0.494 nan 8.240 nan 0.000 0.499 131 F N -0.955 118.928 119.950 -0.110 0.000 2.719 131 F HA 0.700 5.226 4.527 -0.002 0.000 0.309 131 F C -1.747 173.999 175.800 -0.091 0.000 1.138 131 F CA -1.230 56.719 58.000 -0.085 0.000 0.943 131 F CB 0.865 39.836 39.000 -0.049 0.000 1.304 131 F HN 0.277 nan 8.300 nan 0.000 0.445 132 D N 1.600 122.050 120.400 0.084 0.000 2.217 132 D HA 0.628 5.267 4.640 -0.001 0.000 0.248 132 D C -0.997 175.330 176.300 0.044 0.000 1.008 132 D CA -0.434 53.536 54.000 -0.050 0.000 0.914 132 D CB 2.559 43.347 40.800 -0.020 0.000 1.182 132 D HN 0.649 nan 8.370 nan 0.000 0.451 133 V N 0.377 120.167 119.914 -0.207 0.000 3.087 133 V HA 0.431 4.550 4.120 -0.001 0.000 0.306 133 V C -1.973 173.952 176.094 -0.281 0.000 1.187 133 V CA -0.726 61.468 62.300 -0.177 0.000 0.999 133 V CB 2.635 34.285 31.823 -0.290 0.000 1.049 133 V HN 0.539 nan 8.190 nan 0.000 0.431 134 D N 4.075 124.388 120.400 -0.144 0.000 2.469 134 D HA 0.642 5.281 4.640 -0.001 0.000 0.251 134 D C 0.079 176.383 176.300 0.006 0.000 1.173 134 D CA 0.207 54.168 54.000 -0.066 0.000 0.882 134 D CB 1.796 42.581 40.800 -0.027 0.000 1.129 134 D HN 0.778 nan 8.370 nan 0.000 0.549 135 A N 2.885 125.769 122.820 0.106 0.000 2.500 135 A HA 0.141 4.460 4.320 -0.001 0.000 0.267 135 A C 1.688 179.364 177.584 0.153 0.000 1.290 135 A CA 0.453 52.615 52.037 0.208 0.000 0.928 135 A CB -0.402 18.866 19.000 0.447 0.000 1.066 135 A HN 0.598 nan 8.150 nan 0.000 0.516 136 T N -1.241 113.376 114.554 0.105 0.000 2.778 136 T HA -0.164 4.186 4.350 -0.001 0.000 0.269 136 T C 1.195 175.930 174.700 0.059 0.000 1.050 136 T CA 1.707 63.852 62.100 0.075 0.000 1.137 136 T CB -0.412 68.490 68.868 0.057 0.000 0.860 136 T HN 0.458 nan 8.240 nan 0.000 0.468 137 K N 1.109 121.545 120.400 0.059 0.000 2.684 137 K HA 0.401 4.721 4.320 -0.001 0.000 0.215 137 K C -0.627 176.001 176.600 0.047 0.000 1.073 137 K CA -0.125 56.195 56.287 0.054 0.000 1.197 137 K CB 0.037 32.573 32.500 0.061 0.000 0.955 137 K HN 0.400 nan 8.250 nan 0.000 0.473 138 L N 2.417 123.669 121.223 0.047 0.000 2.417 138 L HA 0.355 4.695 4.340 -0.001 0.000 0.259 138 L C -2.325 174.548 176.870 0.005 0.000 1.023 138 L CA -2.042 52.814 54.840 0.025 0.000 0.901 138 L CB 1.015 43.102 42.059 0.048 0.000 1.227 138 L HN -0.024 nan 8.230 nan 0.000 0.454 139 P HA 0.074 nan 4.420 nan 0.000 0.277 139 P C -0.034 177.229 177.300 -0.062 0.000 1.276 139 P CA -0.586 62.497 63.100 -0.028 0.000 0.788 139 P CB 0.708 32.396 31.700 -0.019 0.000 1.114 140 c N -0.538 118.015 118.600 -0.079 0.000 2.494 140 c HA 0.256 4.826 4.570 -0.001 0.000 0.399 140 c C 2.093 176.102 174.090 -0.134 0.000 1.388 140 c CA 2.084 58.343 56.329 -0.117 0.000 1.657 140 c CB -1.617 40.830 42.510 -0.106 0.000 2.585 140 c HN 0.984 nan 8.230 nan 0.000 0.601 141 G N 2.804 111.488 108.800 -0.195 0.000 2.299 141 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.237 141 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.237 141 G C 0.112 174.885 174.900 -0.211 0.000 1.027 141 G CA 0.220 45.202 45.100 -0.196 0.000 0.619 141 G HN 0.575 nan 8.290 nan 0.000 0.513 142 M N 1.001 120.485 119.600 -0.194 0.000 2.235 142 M HA 0.498 4.977 4.480 -0.001 0.000 0.351 142 M C 0.045 176.126 176.300 -0.366 0.000 1.178 142 M CA -0.862 54.289 55.300 -0.249 0.000 1.143 142 M CB 1.057 33.562 32.600 -0.158 0.000 1.530 142 M HN 0.338 nan 8.290 nan 0.000 0.461 143 N N 1.635 120.029 118.700 -0.511 0.000 2.504 143 N HA 0.278 5.017 4.740 -0.001 0.000 0.280 143 N C -1.578 173.806 175.510 -0.210 0.000 1.052 143 N CA -0.279 52.464 53.050 -0.512 0.000 0.887 143 N CB 1.197 39.151 38.487 -0.888 0.000 1.323 143 N HN 0.604 nan 8.380 nan 0.000 0.509 144 S N 2.342 118.062 115.700 0.033 0.000 2.429 144 S HA 0.882 5.352 4.470 -0.001 0.000 0.302 144 S C -0.227 174.688 174.600 0.524 0.000 1.115 144 S CA -0.708 57.689 58.200 0.328 0.000 1.095 144 S CB 1.232 64.691 63.200 0.432 0.000 0.987 144 S HN 0.662 nan 8.310 nan 0.000 0.474 145 A N 3.263 126.473 122.820 0.650 0.000 2.423 145 A HA 0.902 5.221 4.320 -0.001 0.000 0.304 145 A C -0.985 176.995 177.584 0.659 0.000 1.104 145 A CA -1.000 51.450 52.037 0.688 0.000 0.757 145 A CB 1.549 20.917 19.000 0.614 0.000 1.313 145 A HN 1.337 nan 8.150 nan 0.000 0.423 146 L N 1.996 123.553 121.223 0.557 0.000 2.661 146 L HA 0.695 5.035 4.340 -0.001 0.000 0.263 146 L C -1.778 175.228 176.870 0.227 0.000 0.956 146 L CA -0.517 54.361 54.840 0.064 0.000 0.918 146 L CB 1.459 43.139 42.059 -0.632 0.000 1.280 146 L HN 1.038 nan 8.230 nan 0.000 0.416 147 Y N 2.989 123.245 120.300 -0.072 0.000 2.725 147 Y HA 0.738 5.288 4.550 -0.000 0.000 0.333 147 Y C -2.073 173.754 175.900 -0.121 0.000 1.242 147 Y CA -1.505 56.573 58.100 -0.038 0.000 1.059 147 Y CB 1.254 39.767 38.460 0.089 0.000 1.306 147 Y HN 0.330 nan 8.280 nan 0.000 0.454 148 L N 2.033 123.260 121.223 0.007 0.000 2.346 148 L HA 0.788 5.127 4.340 -0.001 0.000 0.276 148 L C -0.608 176.241 176.870 -0.036 0.000 1.006 148 L CA -0.820 53.935 54.840 -0.142 0.000 0.817 148 L CB 2.110 44.046 42.059 -0.206 0.000 1.272 148 L HN 0.742 nan 8.230 nan 0.000 0.421 149 S N 0.653 116.266 115.700 -0.145 0.000 2.536 149 S HA 0.197 4.666 4.470 -0.001 0.000 0.287 149 S C -0.358 174.124 174.600 -0.198 0.000 1.101 149 S CA -0.645 57.469 58.200 -0.144 0.000 0.950 149 S CB 2.132 65.204 63.200 -0.215 0.000 1.056 149 S HN 0.603 nan 8.310 nan 0.000 0.481 150 E N 3.043 123.150 120.200 -0.155 0.000 2.346 150 E HA 0.154 4.503 4.350 -0.001 0.000 0.317 150 E C -0.491 176.036 176.600 -0.122 0.000 1.404 150 E CA -0.031 56.289 56.400 -0.133 0.000 1.534 150 E CB -0.091 29.555 29.700 -0.089 0.000 1.309 150 E HN 0.498 nan 8.360 nan 0.000 0.499 151 M N 1.114 120.611 119.600 -0.172 0.000 2.255 151 M HA 0.121 4.601 4.480 -0.001 0.000 0.336 151 M C 0.541 176.837 176.300 -0.007 0.000 1.135 151 M CA -0.397 54.824 55.300 -0.132 0.000 1.145 151 M CB 0.770 33.180 32.600 -0.317 0.000 1.473 151 M HN 0.229 nan 8.290 nan 0.000 0.462 152 H N 3.810 122.879 119.070 -0.003 0.000 2.732 152 H HA 0.121 4.677 4.556 0.000 0.000 0.351 152 H C -1.850 173.565 175.328 0.146 0.000 1.090 152 H CA -1.344 54.736 56.048 0.053 0.000 1.431 152 H CB 1.144 30.936 29.762 0.051 0.000 1.447 152 H HN 0.396 nan 8.280 nan 0.000 0.582 153 P HA -0.141 nan 4.420 nan 0.000 0.218 153 P C 1.049 178.416 177.300 0.112 0.000 1.148 153 P CA 1.854 64.986 63.100 0.053 0.000 0.822 153 P CB 0.038 31.690 31.700 -0.079 0.000 0.784 154 T N -6.078 108.610 114.554 0.224 0.000 3.069 154 T HA 0.445 4.795 4.350 -0.001 0.000 0.252 154 T C 1.340 176.084 174.700 0.073 0.000 1.053 154 T CA 0.364 62.522 62.100 0.097 0.000 0.964 154 T CB -0.584 68.361 68.868 0.128 0.000 1.005 154 T HN 0.247 nan 8.240 nan 0.000 0.532 155 G N 1.299 110.252 108.800 0.255 0.000 2.136 155 G HA2 0.110 4.070 3.960 -0.001 0.000 0.242 155 G HA3 0.110 4.070 3.960 -0.001 0.000 0.242 155 G C 0.663 175.603 174.900 0.067 0.000 0.989 155 G CA 0.244 45.485 45.100 0.235 0.000 0.682 155 G HN 1.777 nan 8.290 nan 0.000 0.522 156 A N -1.235 121.513 122.820 -0.120 0.000 2.846 156 A HA -0.165 4.154 4.320 -0.001 0.000 0.287 156 A C 0.890 178.369 177.584 -0.176 0.000 1.469 156 A CA 2.502 54.239 52.037 -0.499 0.000 0.757 156 A CB -1.752 17.008 19.000 -0.401 0.000 1.033 156 A HN 1.980 nan 8.150 nan 0.000 0.516 157 K N 0.366 120.725 120.400 -0.067 0.000 2.524 157 K HA 0.336 4.656 4.320 -0.001 0.000 0.279 157 K C 0.584 177.152 176.600 -0.053 0.000 0.993 157 K CA 1.062 57.329 56.287 -0.034 0.000 1.030 157 K CB 0.115 32.610 32.500 -0.008 0.000 0.891 157 K HN 1.416 nan 8.250 nan 0.000 0.488 158 S N 1.999 117.666 115.700 -0.055 0.000 2.724 158 S HA 0.139 4.609 4.470 -0.001 0.000 0.278 158 S C 0.536 175.070 174.600 -0.109 0.000 1.190 158 S CA -0.949 57.210 58.200 -0.068 0.000 0.860 158 S CB 0.953 64.124 63.200 -0.049 0.000 1.206 158 S HN 0.722 nan 8.310 nan 0.000 0.507 159 K N -0.284 120.007 120.400 -0.182 0.000 2.032 159 K HA -0.106 4.214 4.320 -0.001 0.000 0.209 159 K C 1.068 177.417 176.600 -0.418 0.000 1.048 159 K CA 1.882 57.956 56.287 -0.357 0.000 0.927 159 K CB -0.494 31.690 32.500 -0.527 0.000 0.712 159 K HN 0.663 nan 8.250 nan 0.000 0.441 160 Y N -0.211 120.069 120.300 -0.033 0.000 2.529 160 Y HA 0.078 4.627 4.550 -0.001 0.000 0.290 160 Y C 0.399 176.275 175.900 -0.040 0.000 1.177 160 Y CA 0.049 58.130 58.100 -0.031 0.000 1.305 160 Y CB 0.075 38.527 38.460 -0.013 0.000 1.047 160 Y HN 0.123 nan 8.280 nan 0.000 0.522 161 N N 0.623 119.346 118.700 0.038 0.000 2.791 161 N HA 0.181 4.921 4.740 -0.001 0.000 0.265 161 N C -2.361 173.120 175.510 -0.049 0.000 1.580 161 N CA -2.227 50.817 53.050 -0.010 0.000 0.809 161 N CB 0.838 39.329 38.487 0.008 0.000 1.178 161 N HN -0.139 nan 8.380 nan 0.000 0.499 162 P HA 0.072 nan 4.420 nan 0.000 0.229 162 P C 1.284 178.546 177.300 -0.063 0.000 1.160 162 P CA 0.584 63.635 63.100 -0.082 0.000 0.777 162 P CB 0.254 31.894 31.700 -0.100 0.000 0.814 163 G N 0.126 108.865 108.800 -0.101 0.000 2.404 163 G HA2 0.144 4.104 3.960 -0.001 0.000 0.215 163 G HA3 0.144 4.104 3.960 -0.001 0.000 0.215 163 G C 0.991 176.013 174.900 0.203 0.000 1.174 163 G CA 0.825 45.932 45.100 0.012 0.000 0.780 163 G HN 0.594 nan 8.290 nan 0.000 0.537 164 G N -0.472 108.385 108.800 0.095 0.000 2.645 164 G HA2 0.113 4.073 3.960 -0.001 0.000 0.246 164 G HA3 0.113 4.073 3.960 -0.001 0.000 0.246 164 G C 1.299 176.263 174.900 0.106 0.000 1.322 164 G CA 1.215 46.363 45.100 0.080 0.000 0.898 164 G HN 1.310 nan 8.290 nan 0.000 0.573 165 A N -1.659 121.115 122.820 -0.077 0.000 1.986 165 A HA -0.034 4.285 4.320 -0.001 0.000 0.220 165 A C 2.138 179.671 177.584 -0.084 0.000 1.171 165 A CA 2.673 54.462 52.037 -0.413 0.000 0.640 165 A CB -0.569 17.845 19.000 -0.977 0.000 0.811 165 A HN 1.573 nan 8.150 nan 0.000 0.451 166 Y N -1.503 118.748 120.300 -0.082 0.000 2.315 166 Y HA -0.208 4.341 4.550 -0.002 0.000 0.288 166 Y C 1.157 177.089 175.900 0.053 0.000 1.154 166 Y CA 1.768 59.861 58.100 -0.011 0.000 1.229 166 Y CB -0.129 38.320 38.460 -0.018 0.000 0.980 166 Y HN 0.412 nan 8.280 nan 0.000 0.540 167 Y N -0.611 119.805 120.300 0.193 0.000 2.636 167 Y HA 0.343 4.892 4.550 -0.001 0.000 0.260 167 Y C 1.389 177.317 175.900 0.047 0.000 1.177 167 Y CA -0.092 58.014 58.100 0.009 0.000 1.209 167 Y CB 0.603 38.983 38.460 -0.132 0.000 1.166 167 Y HN 0.080 nan 8.280 nan 0.000 0.531 168 G N 1.477 110.494 108.800 0.362 0.000 2.225 168 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.264 168 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.264 168 G C 0.344 175.544 174.900 0.499 0.000 1.060 168 G CA 0.440 45.877 45.100 0.562 0.000 0.833 168 G HN 0.444 nan 8.290 nan 0.000 0.498 169 T N -3.306 111.465 114.554 0.362 0.000 2.788 169 T HA 0.651 5.000 4.350 -0.001 0.000 0.280 169 T C 1.684 176.566 174.700 0.303 0.000 0.984 169 T CA 0.750 63.017 62.100 0.278 0.000 0.972 169 T CB 1.772 70.737 68.868 0.163 0.000 1.039 169 T HN 2.092 nan 8.240 nan 0.000 0.530 170 G N -0.514 108.419 108.800 0.221 0.000 2.143 170 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.249 170 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.249 170 G C -0.117 174.834 174.900 0.085 0.000 0.981 170 G CA 0.164 45.357 45.100 0.155 0.000 0.665 170 G HN 1.125 nan 8.290 nan 0.000 0.528 171 Y N 1.441 121.752 120.300 0.018 0.000 2.805 171 Y HA 0.297 4.847 4.550 -0.001 0.000 0.337 171 Y C 1.129 177.062 175.900 0.054 0.000 1.252 171 Y CA 0.285 58.373 58.100 -0.020 0.000 1.515 171 Y CB 0.199 38.765 38.460 0.177 0.000 1.305 171 Y HN 0.919 nan 8.280 nan 0.000 0.600 172 c N 4.169 122.287 118.600 -0.804 0.000 3.288 172 c HA 0.904 5.473 4.570 -0.001 0.000 0.318 172 c C -1.165 172.446 174.090 -0.798 0.000 1.356 172 c CA -0.455 55.534 56.329 -0.567 0.000 1.359 172 c CB 1.334 43.703 42.510 -0.235 0.000 1.688 172 c HN 0.953 nan 8.230 nan 0.000 0.467 173 D N -0.320 119.858 120.400 -0.370 0.000 2.851 173 D HA 0.566 5.205 4.640 -0.001 0.000 0.339 173 D C 0.276 176.473 176.300 -0.171 0.000 1.347 173 D CA -0.005 53.858 54.000 -0.229 0.000 0.888 173 D CB 0.930 41.684 40.800 -0.076 0.000 1.431 173 D HN 0.991 nan 8.370 nan 0.000 0.509 174 A N -1.005 121.693 122.820 -0.203 0.000 2.208 174 A HA 0.004 4.324 4.320 -0.001 0.000 0.209 174 A C 1.254 178.698 177.584 -0.234 0.000 1.161 174 A CA 0.615 52.537 52.037 -0.192 0.000 0.782 174 A CB -0.456 18.424 19.000 -0.200 0.000 0.816 174 A HN 0.355 nan 8.150 nan 0.000 0.477 175 Q N -1.738 117.850 119.800 -0.354 0.000 2.425 175 Q HA 0.071 4.411 4.340 -0.001 0.000 0.204 175 Q C 0.541 176.201 176.000 -0.567 0.000 0.933 175 Q CA 0.387 55.837 55.803 -0.589 0.000 0.939 175 Q CB -0.696 27.328 28.738 -1.190 0.000 1.044 175 Q HN 0.614 nan 8.270 nan 0.000 0.513 176 c N 1.848 120.268 118.600 -0.301 0.000 4.167 176 c HA -0.184 4.386 4.570 -0.001 0.000 0.302 176 c C 0.112 174.162 174.090 -0.067 0.000 1.384 176 c CA -0.498 55.754 56.329 -0.129 0.000 2.041 176 c CB -2.934 39.527 42.510 -0.081 0.000 1.303 176 c HN 0.237 nan 8.230 nan 0.000 0.718 177 F N -0.318 119.694 119.950 0.103 0.000 2.410 177 F HA 0.434 4.960 4.527 -0.001 0.000 0.334 177 F C 0.737 176.517 175.800 -0.033 0.000 1.134 177 F CA -0.292 57.763 58.000 0.091 0.000 1.227 177 F CB 0.485 39.688 39.000 0.338 0.000 1.194 177 F HN -0.019 nan 8.300 nan 0.000 0.571 178 V N 2.468 122.397 119.914 0.025 0.000 2.385 178 V HA 0.378 4.497 4.120 -0.001 0.000 0.269 178 V C 0.017 175.924 176.094 -0.312 0.000 1.043 178 V CA -0.508 61.707 62.300 -0.142 0.000 0.906 178 V CB 0.733 32.436 31.823 -0.199 0.000 0.995 178 V HN 0.879 nan 8.190 nan 0.000 0.467 179 T N 3.568 118.053 114.554 -0.116 0.000 2.924 179 T HA 0.498 4.848 4.350 -0.001 0.000 0.291 179 T C -1.973 172.702 174.700 -0.041 0.000 1.045 179 T CA -2.109 59.960 62.100 -0.052 0.000 1.015 179 T CB 2.285 71.259 68.868 0.177 0.000 1.103 179 T HN 0.347 nan 8.240 nan 0.000 0.496 180 P HA 0.074 nan 4.420 nan 0.000 0.218 180 P C -0.277 176.787 177.300 -0.393 0.000 1.149 180 P CA 0.779 63.777 63.100 -0.170 0.000 0.817 180 P CB -0.028 31.622 31.700 -0.084 0.000 0.785 181 F N -0.581 119.390 119.950 0.034 0.000 2.520 181 F HA 0.481 5.007 4.527 -0.001 0.000 0.322 181 F C 0.480 176.317 175.800 0.061 0.000 1.103 181 F CA -0.993 57.029 58.000 0.036 0.000 0.926 181 F CB 1.792 40.820 39.000 0.047 0.000 1.154 181 F HN -0.366 nan 8.300 nan 0.000 0.453 182 I N 3.171 123.857 120.570 0.194 0.000 2.466 182 I HA 0.273 4.443 4.170 -0.001 0.000 0.289 182 I C -0.384 175.805 176.117 0.121 0.000 1.026 182 I CA -0.819 60.564 61.300 0.139 0.000 1.078 182 I CB 1.589 39.626 38.000 0.061 0.000 1.249 182 I HN 0.606 nan 8.210 nan 0.000 0.429 183 N N 4.690 123.460 118.700 0.116 0.000 2.735 183 N HA -0.187 4.553 4.740 -0.001 0.000 0.248 183 N C 0.903 176.465 175.510 0.086 0.000 1.083 183 N CA 1.375 54.469 53.050 0.074 0.000 0.703 183 N CB -0.786 37.704 38.487 0.005 0.000 1.005 183 N HN 1.177 nan 8.380 nan 0.000 0.550 184 G N -1.481 107.399 108.800 0.133 0.000 2.168 184 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.257 184 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.257 184 G C -0.054 174.950 174.900 0.173 0.000 0.997 184 G CA 0.775 45.934 45.100 0.097 0.000 0.708 184 G HN 0.461 nan 8.290 nan 0.000 0.520 185 L N 0.128 121.501 121.223 0.250 0.000 2.365 185 L HA 0.672 5.012 4.340 -0.001 0.000 0.273 185 L C 1.179 178.184 176.870 0.224 0.000 1.000 185 L CA -0.834 54.149 54.840 0.238 0.000 0.819 185 L CB 1.895 44.017 42.059 0.105 0.000 1.284 185 L HN 0.165 nan 8.230 nan 0.000 0.418 186 G N 0.681 109.542 108.800 0.102 0.000 2.178 186 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.244 186 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.244 186 G C 0.255 175.003 174.900 -0.253 0.000 1.213 186 G CA -0.009 44.863 45.100 -0.380 0.000 0.912 186 G HN 0.752 nan 8.290 nan 0.000 0.474 187 N N 2.973 121.488 118.700 -0.309 0.000 3.245 187 N HA 0.026 4.765 4.740 -0.001 0.000 0.296 187 N C 1.733 177.138 175.510 -0.175 0.000 1.254 187 N CA -0.758 52.184 53.050 -0.179 0.000 1.190 187 N CB -0.082 38.323 38.487 -0.136 0.000 1.460 187 N HN 0.309 nan 8.380 nan 0.000 0.538 188 I N 0.494 120.968 120.570 -0.161 0.000 2.185 188 I HA -0.279 3.890 4.170 -0.001 0.000 0.246 188 I C 1.317 177.370 176.117 -0.108 0.000 1.088 188 I CA 1.490 62.708 61.300 -0.136 0.000 1.347 188 I CB -0.752 37.178 38.000 -0.116 0.000 1.041 188 I HN 0.550 nan 8.210 nan 0.000 0.415 189 E N -0.091 120.051 120.200 -0.096 0.000 2.479 189 E HA 0.236 4.585 4.350 -0.001 0.000 0.193 189 E C 1.114 177.667 176.600 -0.079 0.000 1.049 189 E CA 0.398 56.751 56.400 -0.079 0.000 0.870 189 E CB 0.068 29.726 29.700 -0.070 0.000 0.944 189 E HN 0.569 nan 8.360 nan 0.000 0.492 190 G N 2.653 111.397 108.800 -0.094 0.000 2.295 190 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.287 190 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.287 190 G C -0.060 174.796 174.900 -0.074 0.000 1.055 190 G CA 0.386 45.431 45.100 -0.093 0.000 0.922 190 G HN 0.136 nan 8.290 nan 0.000 0.503 191 K N -0.420 119.937 120.400 -0.071 0.000 2.102 191 K HA 0.551 4.870 4.320 -0.001 0.000 0.244 191 K C 1.122 177.697 176.600 -0.041 0.000 1.021 191 K CA 0.052 56.304 56.287 -0.059 0.000 0.913 191 K CB 0.778 33.230 32.500 -0.081 0.000 1.062 191 K HN 0.306 nan 8.250 nan 0.000 0.485 192 G N -0.362 108.426 108.800 -0.020 0.000 2.434 192 G HA2 0.202 4.162 3.960 -0.001 0.000 0.330 192 G HA3 0.202 4.162 3.960 -0.001 0.000 0.330 192 G C -0.976 173.933 174.900 0.015 0.000 1.155 192 G CA -0.442 44.665 45.100 0.012 0.000 0.917 192 G HN 0.355 nan 8.290 nan 0.000 0.493 193 S N -0.296 115.434 115.700 0.049 0.000 2.464 193 S HA 0.410 4.880 4.470 -0.001 0.000 0.313 193 S C -0.064 174.541 174.600 0.009 0.000 1.078 193 S CA -0.696 57.527 58.200 0.039 0.000 1.096 193 S CB -0.854 62.401 63.200 0.091 0.000 1.032 193 S HN 0.618 nan 8.310 nan 0.000 0.498 194 c N 4.286 122.899 118.600 0.021 0.000 2.391 194 c HA 0.928 5.497 4.570 -0.001 0.000 0.339 194 c C 0.208 174.295 174.090 -0.005 0.000 1.205 194 c CA -0.966 55.368 56.329 0.008 0.000 1.937 194 c CB -0.492 42.068 42.510 0.084 0.000 2.341 194 c HN 1.012 nan 8.230 nan 0.000 0.516 195 c N 1.841 120.407 118.600 -0.056 0.000 3.289 195 c HA 0.436 5.005 4.570 -0.001 0.000 0.354 195 c C -0.943 173.107 174.090 -0.066 0.000 1.201 195 c CA -0.950 55.345 56.329 -0.057 0.000 1.199 195 c CB 0.059 42.522 42.510 -0.078 0.000 1.511 195 c HN 0.865 nan 8.230 nan 0.000 0.506 196 N N 1.967 120.638 118.700 -0.047 0.000 2.294 196 N HA 0.162 4.902 4.740 -0.001 0.000 0.248 196 N C -0.258 175.241 175.510 -0.019 0.000 1.242 196 N CA 1.184 54.221 53.050 -0.023 0.000 0.848 196 N CB 0.430 38.900 38.487 -0.028 0.000 1.084 196 N HN 0.906 nan 8.380 nan 0.000 0.457 197 E N 1.571 121.793 120.200 0.037 0.000 2.304 197 E HA 0.246 4.595 4.350 -0.001 0.000 0.277 197 E C -1.540 175.154 176.600 0.156 0.000 0.898 197 E CA -0.682 55.750 56.400 0.053 0.000 0.764 197 E CB 1.142 30.817 29.700 -0.042 0.000 1.216 197 E HN 0.296 nan 8.360 nan 0.000 0.419 198 M N 4.600 124.291 119.600 0.153 0.000 2.036 198 M HA 0.324 4.804 4.480 -0.001 0.000 0.337 198 M C -1.593 174.862 176.300 0.258 0.000 1.012 198 M CA -0.464 54.961 55.300 0.208 0.000 0.962 198 M CB 0.956 33.629 32.600 0.123 0.000 1.423 198 M HN 0.261 nan 8.290 nan 0.000 0.405 199 D N 6.303 126.889 120.400 0.311 0.000 2.435 199 D HA 0.163 4.802 4.640 -0.001 0.000 0.230 199 D C 1.251 177.757 176.300 0.343 0.000 1.215 199 D CA 0.225 54.417 54.000 0.319 0.000 0.947 199 D CB 0.330 41.321 40.800 0.318 0.000 1.048 199 D HN 0.701 nan 8.370 nan 0.000 0.512 200 I N 0.544 121.315 120.570 0.335 0.000 2.179 200 I HA -0.106 4.063 4.170 -0.001 0.000 0.242 200 I C 1.061 177.490 176.117 0.520 0.000 1.088 200 I CA 0.953 62.469 61.300 0.361 0.000 1.357 200 I CB 0.220 38.374 38.000 0.257 0.000 1.051 200 I HN 0.370 nan 8.210 nan 0.000 0.409 201 W N 2.277 123.761 121.300 0.307 0.000 2.968 201 W HA 0.416 5.076 4.660 -0.000 0.000 0.337 201 W C -1.626 175.117 176.519 0.373 0.000 1.060 201 W CA -0.562 57.013 57.345 0.382 0.000 1.240 201 W CB 1.542 31.288 29.460 0.478 0.000 1.370 201 W HN -0.037 nan 8.180 nan 0.000 0.459 202 E N 4.587 124.739 120.200 -0.080 0.000 2.279 202 E HA 0.643 4.992 4.350 -0.001 0.000 0.252 202 E C -0.620 175.720 176.600 -0.433 0.000 0.894 202 E CA -0.346 56.002 56.400 -0.086 0.000 0.785 202 E CB 1.738 31.587 29.700 0.248 0.000 1.237 202 E HN 0.466 nan 8.360 nan 0.000 0.418 203 A N 3.142 125.587 122.820 -0.624 0.000 2.581 203 A HA 0.715 5.035 4.320 -0.001 0.000 0.290 203 A C -1.332 176.120 177.584 -0.220 0.000 1.119 203 A CA -0.861 50.831 52.037 -0.574 0.000 0.670 203 A CB 1.481 19.755 19.000 -1.210 0.000 1.280 203 A HN 0.618 nan 8.150 nan 0.000 0.425 204 N N -1.641 117.008 118.700 -0.085 0.000 3.439 204 N HA 0.429 5.169 4.740 -0.001 0.000 0.343 204 N C 0.497 176.133 175.510 0.211 0.000 1.597 204 N CA 0.187 53.270 53.050 0.055 0.000 0.733 204 N CB 0.326 38.779 38.487 -0.056 0.000 1.973 204 N HN 0.777 nan 8.380 nan 0.000 0.646 205 S N -1.815 113.967 115.700 0.136 0.000 2.603 205 S HA 0.122 4.591 4.470 -0.001 0.000 0.220 205 S C 0.710 175.307 174.600 -0.005 0.000 0.967 205 S CA 0.019 58.272 58.200 0.090 0.000 0.920 205 S CB -0.283 62.936 63.200 0.032 0.000 0.773 205 S HN 0.454 nan 8.310 nan 0.000 0.529 206 R N 1.047 121.580 120.500 0.054 0.000 2.279 206 R HA 0.562 4.902 4.340 -0.001 0.000 0.195 206 R C 0.397 176.802 176.300 0.175 0.000 0.905 206 R CA 0.735 56.837 56.100 0.003 0.000 1.044 206 R CB -0.127 30.127 30.300 -0.075 0.000 1.056 206 R HN 0.447 nan 8.270 nan 0.000 0.535 207 A N 0.295 123.236 122.820 0.201 0.000 2.566 207 A HA 0.571 4.891 4.320 -0.001 0.000 0.297 207 A C -1.208 176.209 177.584 -0.279 0.000 1.059 207 A CA -0.394 51.657 52.037 0.023 0.000 0.691 207 A CB 1.914 20.866 19.000 -0.081 0.000 1.282 207 A HN -0.033 nan 8.150 nan 0.000 0.401 208 S N 0.288 115.651 115.700 -0.562 0.000 2.519 208 S HA 0.672 5.141 4.470 -0.001 0.000 0.309 208 S C -1.074 173.442 174.600 -0.140 0.000 1.100 208 S CA -0.310 57.554 58.200 -0.560 0.000 1.059 208 S CB 0.657 63.332 63.200 -0.875 0.000 1.008 208 S HN 1.007 nan 8.310 nan 0.000 0.478 209 H N 2.442 121.433 119.070 -0.132 0.000 2.717 209 H HA 0.759 5.314 4.556 -0.001 0.000 0.366 209 H C -1.480 173.962 175.328 0.191 0.000 1.132 209 H CA -0.631 55.473 56.048 0.092 0.000 1.180 209 H CB 1.398 31.270 29.762 0.184 0.000 1.678 209 H HN 0.423 nan 8.280 nan 0.000 0.537 210 V N 3.165 123.134 119.914 0.092 0.000 2.656 210 V HA 0.844 4.963 4.120 -0.001 0.000 0.307 210 V C -0.724 175.392 176.094 0.038 0.000 1.051 210 V CA -0.196 62.219 62.300 0.193 0.000 0.893 210 V CB 1.367 33.334 31.823 0.239 0.000 0.999 210 V HN 1.007 nan 8.190 nan 0.000 0.426 211 A N 5.910 128.840 122.820 0.182 0.000 2.518 211 A HA 0.800 5.120 4.320 -0.001 0.000 0.295 211 A C -3.265 174.429 177.584 0.184 0.000 1.052 211 A CA -1.112 50.990 52.037 0.109 0.000 0.824 211 A CB 1.993 21.104 19.000 0.185 0.000 1.325 211 A HN 0.531 nan 8.150 nan 0.000 0.394 212 P HA 0.415 nan 4.420 nan 0.000 0.284 212 P C -1.118 176.287 177.300 0.175 0.000 1.253 212 P CA 0.220 63.451 63.100 0.218 0.000 0.800 212 P CB 0.600 32.459 31.700 0.265 0.000 0.961 213 H N 0.738 119.935 119.070 0.211 0.000 2.906 213 H HA 0.244 4.799 4.556 -0.001 0.000 0.324 213 H C 0.155 175.552 175.328 0.115 0.000 0.973 213 H CA -0.460 55.694 56.048 0.175 0.000 1.321 213 H CB 1.619 31.419 29.762 0.063 0.000 1.535 213 H HN 0.382 nan 8.280 nan 0.000 0.518 214 T N 0.256 114.919 114.554 0.183 0.000 2.899 214 T HA 0.513 4.863 4.350 -0.001 0.000 0.284 214 T C 0.481 175.166 174.700 -0.026 0.000 1.004 214 T CA -0.529 61.573 62.100 0.003 0.000 1.043 214 T CB 1.003 69.755 68.868 -0.193 0.000 1.013 214 T HN 0.491 nan 8.240 nan 0.000 0.518 215 c N 2.698 121.262 118.600 -0.061 0.000 2.802 215 c HA 0.557 5.127 4.570 -0.001 0.000 0.307 215 c C 1.160 175.180 174.090 -0.117 0.000 1.222 215 c CA -0.991 55.283 56.329 -0.091 0.000 1.580 215 c CB 1.369 43.828 42.510 -0.086 0.000 2.119 215 c HN 1.072 nan 8.230 nan 0.000 0.479 216 N N 0.591 119.202 118.700 -0.149 0.000 2.375 216 N HA 0.066 4.806 4.740 -0.001 0.000 0.220 216 N C -0.349 175.057 175.510 -0.173 0.000 1.170 216 N CA 0.239 53.198 53.050 -0.151 0.000 0.833 216 N CB -0.044 38.353 38.487 -0.150 0.000 1.069 216 N HN 0.473 nan 8.380 nan 0.000 0.479 217 K N 0.550 120.848 120.400 -0.170 0.000 2.426 217 K HA 0.366 4.685 4.320 -0.001 0.000 0.251 217 K C -0.383 176.183 176.600 -0.058 0.000 0.941 217 K CA -0.465 55.733 56.287 -0.147 0.000 0.808 217 K CB 2.457 34.814 32.500 -0.238 0.000 1.265 217 K HN 0.149 nan 8.250 nan 0.000 0.432 218 K N 0.683 121.072 120.400 -0.018 0.000 2.143 218 K HA 0.575 4.894 4.320 -0.001 0.000 0.272 218 K C 0.534 177.149 176.600 0.025 0.000 1.001 218 K CA -0.364 55.920 56.287 -0.004 0.000 0.915 218 K CB 0.875 33.375 32.500 -0.001 0.000 1.047 218 K HN 0.796 nan 8.250 nan 0.000 0.458 219 G N 1.645 110.451 108.800 0.010 0.000 2.752 219 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.234 219 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.234 219 G C -0.585 174.342 174.900 0.044 0.000 1.367 219 G CA -0.719 44.396 45.100 0.024 0.000 0.879 219 G HN 0.616 nan 8.290 nan 0.000 0.563 220 L N 0.098 121.352 121.223 0.051 0.000 2.513 220 L HA 0.529 4.868 4.340 -0.001 0.000 0.272 220 L C -0.073 176.853 176.870 0.094 0.000 1.187 220 L CA -0.517 54.349 54.840 0.044 0.000 0.895 220 L CB 0.253 42.325 42.059 0.022 0.000 1.147 220 L HN 0.677 nan 8.230 nan 0.000 0.483 221 Y N 5.219 125.501 120.300 -0.029 0.000 2.331 221 Y HA 0.456 5.005 4.550 -0.001 0.000 0.334 221 Y C -0.978 174.908 175.900 -0.023 0.000 0.960 221 Y CA -0.870 57.215 58.100 -0.025 0.000 1.130 221 Y CB 1.295 39.736 38.460 -0.031 0.000 1.164 221 Y HN 0.448 nan 8.280 nan 0.000 0.458 222 L N 7.229 128.099 121.223 -0.588 0.000 2.283 222 L HA 0.315 4.655 4.340 -0.001 0.000 0.287 222 L C -0.030 176.575 176.870 -0.441 0.000 1.073 222 L CA -0.175 54.439 54.840 -0.376 0.000 0.822 222 L CB 0.011 41.912 42.059 -0.263 0.000 1.186 222 L HN 0.813 nan 8.230 nan 0.000 0.436 223 c N 1.795 120.326 118.600 -0.115 0.000 2.351 223 c HA 0.900 5.470 4.570 -0.001 0.000 0.359 223 c C -0.046 174.044 174.090 -0.001 0.000 1.193 223 c CA -0.783 55.573 56.329 0.045 0.000 2.270 223 c CB 0.954 43.562 42.510 0.163 0.000 2.369 223 c HN 0.938 nan 8.230 nan 0.000 0.553 224 E N 1.397 121.615 120.200 0.031 0.000 2.367 224 E HA 0.588 4.938 4.350 -0.001 0.000 0.273 224 E C 0.436 177.051 176.600 0.025 0.000 0.903 224 E CA -0.133 56.272 56.400 0.008 0.000 0.764 224 E CB 1.346 31.040 29.700 -0.010 0.000 1.252 224 E HN 1.843 nan 8.360 nan 0.000 0.446 225 G N 2.546 111.355 108.800 0.015 0.000 2.634 225 G HA2 -0.394 3.565 3.960 -0.001 0.000 0.309 225 G HA3 -0.394 3.565 3.960 -0.001 0.000 0.309 225 G C 0.737 175.655 174.900 0.030 0.000 1.265 225 G CA 0.541 45.653 45.100 0.020 0.000 0.998 225 G HN 0.654 nan 8.290 nan 0.000 0.551 226 E N 1.418 121.637 120.200 0.032 0.000 2.401 226 E HA -0.059 4.290 4.350 -0.001 0.000 0.199 226 E C 2.485 179.106 176.600 0.035 0.000 1.023 226 E CA 1.262 57.683 56.400 0.036 0.000 0.859 226 E CB -0.206 29.514 29.700 0.033 0.000 0.780 226 E HN 0.751 nan 8.360 nan 0.000 0.523 227 E N -0.636 119.591 120.200 0.044 0.000 2.204 227 E HA -0.138 4.211 4.350 -0.001 0.000 0.194 227 E C 1.867 178.492 176.600 0.041 0.000 0.989 227 E CA 0.921 57.352 56.400 0.052 0.000 0.824 227 E CB -0.019 29.759 29.700 0.130 0.000 0.756 227 E HN 0.262 nan 8.360 nan 0.000 0.477 228 c N 0.690 119.314 118.600 0.039 0.000 2.563 228 c HA 0.320 4.889 4.570 -0.001 0.000 0.268 228 c C 1.443 175.538 174.090 0.009 0.000 1.365 228 c CA -0.467 55.874 56.329 0.020 0.000 1.754 228 c CB -0.858 41.665 42.510 0.021 0.000 1.932 228 c HN 0.334 nan 8.230 nan 0.000 0.536 229 A N -0.084 122.755 122.820 0.031 0.000 2.240 229 A HA 0.536 4.856 4.320 -0.001 0.000 0.292 229 A C 0.856 178.487 177.584 0.079 0.000 1.121 229 A CA -0.419 51.658 52.037 0.067 0.000 0.851 229 A CB -0.170 18.881 19.000 0.086 0.000 1.167 229 A HN 0.287 nan 8.150 nan 0.000 0.503 230 F N -0.122 119.832 119.950 0.007 0.000 2.115 230 F HA -0.194 4.333 4.527 -0.001 0.000 0.300 230 F C 1.792 177.595 175.800 0.005 0.000 1.092 230 F CA 2.514 60.519 58.000 0.007 0.000 1.245 230 F CB 0.234 39.242 39.000 0.014 0.000 0.995 230 F HN 0.558 nan 8.300 nan 0.000 0.481 231 E N 0.605 120.914 120.200 0.182 0.000 2.416 231 E HA 0.134 4.484 4.350 -0.001 0.000 0.189 231 E C 1.235 177.830 176.600 -0.008 0.000 1.091 231 E CA 0.516 56.965 56.400 0.083 0.000 0.889 231 E CB -0.674 29.099 29.700 0.121 0.000 1.015 231 E HN 0.470 nan 8.360 nan 0.000 0.479 232 G N 0.634 109.409 108.800 -0.042 0.000 2.624 232 G HA2 0.118 4.078 3.960 -0.001 0.000 0.217 232 G HA3 0.118 4.078 3.960 -0.001 0.000 0.217 232 G C 1.217 176.061 174.900 -0.094 0.000 1.506 232 G CA 0.255 45.325 45.100 -0.050 0.000 1.072 232 G HN 0.122 nan 8.290 nan 0.000 0.568 233 V N -3.073 116.778 119.914 -0.104 0.000 3.141 233 V HA 0.178 4.298 4.120 -0.001 0.000 0.265 233 V C 0.636 176.642 176.094 -0.147 0.000 1.126 233 V CA -0.020 62.183 62.300 -0.162 0.000 1.141 233 V CB -1.398 30.273 31.823 -0.254 0.000 0.743 233 V HN 0.387 nan 8.190 nan 0.000 0.492 234 c N 0.775 119.300 118.600 -0.125 0.000 2.712 234 c HA 0.578 5.147 4.570 -0.001 0.000 0.308 234 c C -0.288 173.716 174.090 -0.143 0.000 1.201 234 c CA -0.641 55.621 56.329 -0.111 0.000 1.554 234 c CB 1.403 43.857 42.510 -0.093 0.000 2.117 234 c HN 0.554 nan 8.230 nan 0.000 0.480 235 D N 1.464 121.811 120.400 -0.089 0.000 2.453 235 D HA 0.163 4.802 4.640 -0.001 0.000 0.223 235 D C 1.039 177.350 176.300 0.018 0.000 1.183 235 D CA 0.194 54.139 54.000 -0.091 0.000 0.933 235 D CB 0.435 41.249 40.800 0.023 0.000 1.038 235 D HN 0.441 nan 8.370 nan 0.000 0.513 236 K N 2.075 122.402 120.400 -0.121 0.000 2.057 236 K HA -0.132 4.188 4.320 -0.001 0.000 0.207 236 K C 1.259 177.938 176.600 0.131 0.000 1.049 236 K CA 0.899 57.180 56.287 -0.010 0.000 0.931 236 K CB 0.135 32.599 32.500 -0.060 0.000 0.714 236 K HN 0.309 nan 8.250 nan 0.000 0.440 237 N N -0.200 118.524 118.700 0.041 0.000 2.250 237 N HA -0.026 4.713 4.740 -0.001 0.000 0.181 237 N C 0.718 176.145 175.510 -0.139 0.000 1.017 237 N CA 1.180 54.257 53.050 0.044 0.000 0.866 237 N CB -0.048 38.510 38.487 0.117 0.000 0.985 237 N HN 0.314 nan 8.380 nan 0.000 0.429 238 G N -0.159 108.429 108.800 -0.353 0.000 2.814 238 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.677 238 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.677 238 G C -0.310 174.377 174.900 -0.356 0.000 1.429 238 G CA -0.304 44.328 45.100 -0.780 0.000 0.868 238 G HN 0.467 nan 8.290 nan 0.000 0.553 239 c N 2.725 121.056 118.600 -0.448 0.000 2.135 239 c HA 0.702 5.271 4.570 -0.001 0.000 0.345 239 c C 1.441 175.462 174.090 -0.115 0.000 1.067 239 c CA 0.440 56.542 56.329 -0.379 0.000 1.517 239 c CB -1.568 40.448 42.510 -0.823 0.000 1.923 239 c HN 1.724 nan 8.230 nan 0.000 0.466 240 G N 5.328 114.134 108.800 0.010 0.000 2.441 240 G HA2 0.285 4.244 3.960 -0.001 0.000 0.243 240 G HA3 0.285 4.244 3.960 -0.001 0.000 0.243 240 G C -0.687 174.334 174.900 0.201 0.000 1.281 240 G CA -0.245 44.869 45.100 0.024 0.000 0.854 240 G HN 0.924 nan 8.290 nan 0.000 0.560 241 W N 4.200 125.333 121.300 -0.278 0.000 2.631 241 W HA 0.449 5.109 4.660 -0.000 0.000 0.321 241 W C -1.449 175.027 176.519 -0.072 0.000 1.004 241 W CA -0.928 56.369 57.345 -0.081 0.000 1.291 241 W CB 1.617 30.992 29.460 -0.141 0.000 1.300 241 W HN 0.474 nan 8.180 nan 0.000 0.422 242 N N 4.825 123.392 118.700 -0.222 0.000 2.371 242 N HA 0.058 4.798 4.740 -0.001 0.000 0.291 242 N C 0.972 176.185 175.510 -0.495 0.000 1.053 242 N CA -0.132 52.791 53.050 -0.211 0.000 0.870 242 N CB 1.199 39.705 38.487 0.031 0.000 1.503 242 N HN 0.599 nan 8.380 nan 0.000 0.485 243 N N 3.054 121.250 118.700 -0.840 0.000 2.091 243 N HA -0.253 4.487 4.740 -0.001 0.000 0.193 243 N C 0.842 175.909 175.510 -0.737 0.000 1.021 243 N CA 1.587 53.770 53.050 -1.446 0.000 0.862 243 N CB -0.465 37.027 38.487 -1.657 0.000 1.018 243 N HN 0.542 nan 8.380 nan 0.000 0.429 244 Y N 1.199 121.279 120.300 -0.367 0.000 2.224 244 Y HA 0.013 4.563 4.550 -0.001 0.000 0.289 244 Y C 2.733 178.537 175.900 -0.160 0.000 1.146 244 Y CA 1.140 59.118 58.100 -0.204 0.000 1.182 244 Y CB -0.200 38.185 38.460 -0.125 0.000 0.983 244 Y HN 0.043 nan 8.280 nan 0.000 0.524 245 R N -0.207 120.297 120.500 0.006 0.000 2.235 245 R HA -0.036 4.304 4.340 -0.001 0.000 0.213 245 R C 1.164 177.456 176.300 -0.013 0.000 1.059 245 R CA 1.240 57.351 56.100 0.018 0.000 0.997 245 R CB -0.160 30.177 30.300 0.063 0.000 0.884 245 R HN 0.318 nan 8.270 nan 0.000 0.462 246 V N -2.089 117.756 119.914 -0.115 0.000 3.121 246 V HA 0.265 4.385 4.120 -0.001 0.000 0.344 246 V C -0.036 176.006 176.094 -0.087 0.000 1.390 246 V CA -0.426 61.834 62.300 -0.067 0.000 1.177 246 V CB -0.219 31.565 31.823 -0.065 0.000 1.163 246 V HN 0.292 nan 8.190 nan 0.000 0.484 247 N N 0.039 118.685 118.700 -0.090 0.000 2.758 247 N HA -0.161 4.578 4.740 -0.001 0.000 0.248 247 N C -0.631 174.813 175.510 -0.110 0.000 1.076 247 N CA 1.047 54.060 53.050 -0.062 0.000 0.696 247 N CB -1.337 37.147 38.487 -0.005 0.000 0.979 247 N HN 0.582 nan 8.380 nan 0.000 0.550 248 V N 1.246 121.012 119.914 -0.247 0.000 2.340 248 V HA 0.325 4.444 4.120 -0.001 0.000 0.277 248 V C 1.357 177.219 176.094 -0.387 0.000 1.017 248 V CA 0.076 62.209 62.300 -0.277 0.000 0.820 248 V CB 1.107 32.695 31.823 -0.393 0.000 1.028 248 V HN 0.468 nan 8.190 nan 0.000 0.436 249 T N -1.559 112.849 114.554 -0.244 0.000 3.060 249 T HA 0.005 4.355 4.350 -0.001 0.000 0.249 249 T C 0.783 175.404 174.700 -0.133 0.000 1.079 249 T CA 0.657 62.581 62.100 -0.294 0.000 1.013 249 T CB -0.040 68.835 68.868 0.011 0.000 0.975 249 T HN 0.637 nan 8.240 nan 0.000 0.518 250 D N -0.376 119.980 120.400 -0.073 0.000 2.463 250 D HA 0.071 4.710 4.640 -0.001 0.000 0.224 250 D C 0.856 177.226 176.300 0.118 0.000 1.174 250 D CA -0.676 53.292 54.000 -0.054 0.000 0.829 250 D CB -0.575 40.129 40.800 -0.161 0.000 0.993 250 D HN 0.375 nan 8.370 nan 0.000 0.497 251 Y N 0.561 120.868 120.300 0.011 0.000 2.347 251 Y HA 0.167 4.716 4.550 -0.001 0.000 0.294 251 Y C -0.478 175.482 175.900 0.100 0.000 1.117 251 Y CA 0.387 58.501 58.100 0.024 0.000 1.184 251 Y CB 0.336 38.727 38.460 -0.116 0.000 1.047 251 Y HN 0.018 nan 8.280 nan 0.000 0.546 252 Y N 0.201 120.489 120.300 -0.021 0.000 2.330 252 Y HA 0.570 5.119 4.550 -0.001 0.000 0.324 252 Y C -0.392 175.139 175.900 -0.616 0.000 1.093 252 Y CA -0.361 57.566 58.100 -0.289 0.000 1.103 252 Y CB 1.230 39.595 38.460 -0.158 0.000 1.183 252 Y HN 0.144 nan 8.280 nan 0.000 0.433 253 G N 4.239 112.243 108.800 -1.328 0.000 2.322 253 G HA2 0.267 4.226 3.960 -0.001 0.000 0.295 253 G HA3 0.267 4.226 3.960 -0.001 0.000 0.295 253 G C -1.929 172.367 174.900 -1.006 0.000 1.369 253 G CA -1.431 42.705 45.100 -1.607 0.000 0.821 253 G HN 0.572 nan 8.290 nan 0.000 0.536 254 R N 0.201 120.356 120.500 -0.575 0.000 2.248 254 R HA 0.565 4.904 4.340 -0.001 0.000 0.337 254 R C 0.458 176.812 176.300 0.089 0.000 1.085 254 R CA 0.648 56.645 56.100 -0.171 0.000 0.934 254 R CB 0.588 30.837 30.300 -0.086 0.000 1.034 254 R HN 1.573 nan 8.270 nan 0.000 0.465 255 G N 1.366 110.246 108.800 0.133 0.000 2.333 255 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.330 255 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.330 255 G C -0.060 174.925 174.900 0.143 0.000 1.465 255 G CA -0.836 44.370 45.100 0.178 0.000 0.996 255 G HN 0.386 nan 8.290 nan 0.000 0.655 256 E N 0.214 120.442 120.200 0.048 0.000 2.204 256 E HA -0.105 4.245 4.350 -0.001 0.000 0.194 256 E C 2.243 178.813 176.600 -0.049 0.000 0.989 256 E CA 1.328 57.728 56.400 -0.001 0.000 0.824 256 E CB 0.092 29.783 29.700 -0.016 0.000 0.756 256 E HN 0.763 nan 8.360 nan 0.000 0.477 257 E N 0.259 120.390 120.200 -0.114 0.000 2.516 257 E HA -0.083 4.266 4.350 -0.001 0.000 0.199 257 E C -0.056 176.286 176.600 -0.430 0.000 1.069 257 E CA 0.145 56.376 56.400 -0.280 0.000 0.876 257 E CB -0.305 29.162 29.700 -0.389 0.000 0.843 257 E HN 0.078 nan 8.360 nan 0.000 0.530 258 F N 1.297 121.175 119.950 -0.120 0.000 2.450 258 F HA 0.310 4.837 4.527 -0.001 0.000 0.332 258 F C 1.431 177.092 175.800 -0.231 0.000 1.093 258 F CA -1.131 56.764 58.000 -0.176 0.000 1.003 258 F CB 1.581 40.449 39.000 -0.220 0.000 1.151 258 F HN -0.363 nan 8.300 nan 0.000 0.474 259 K N 0.982 121.311 120.400 -0.119 0.000 2.097 259 K HA 0.001 4.321 4.320 -0.001 0.000 0.206 259 K C 0.224 176.626 176.600 -0.329 0.000 1.049 259 K CA 0.859 57.004 56.287 -0.236 0.000 0.933 259 K CB -0.230 32.066 32.500 -0.340 0.000 0.717 259 K HN 0.285 nan 8.250 nan 0.000 0.442 260 V N 3.064 122.688 119.914 -0.483 0.000 2.313 260 V HA 0.128 4.247 4.120 -0.001 0.000 0.278 260 V C -0.422 175.315 176.094 -0.594 0.000 1.017 260 V CA -1.145 60.782 62.300 -0.622 0.000 0.823 260 V CB 1.011 32.264 31.823 -0.950 0.000 1.010 260 V HN 0.147 nan 8.190 nan 0.000 0.443 261 N N 3.300 121.768 118.700 -0.386 0.000 2.420 261 N HA 0.134 4.874 4.740 -0.001 0.000 0.249 261 N C 1.149 176.510 175.510 -0.249 0.000 1.033 261 N CA 0.012 52.913 53.050 -0.249 0.000 0.944 261 N CB 1.659 40.093 38.487 -0.088 0.000 1.113 261 N HN 0.696 nan 8.380 nan 0.000 0.502 262 T N 1.118 115.477 114.554 -0.327 0.000 3.194 262 T HA 0.030 4.379 4.350 -0.001 0.000 0.251 262 T C 1.345 176.053 174.700 0.013 0.000 1.132 262 T CA 0.013 62.038 62.100 -0.126 0.000 1.028 262 T CB -0.119 68.588 68.868 -0.268 0.000 0.976 262 T HN 0.274 nan 8.240 nan 0.000 0.535 263 L N 0.330 121.546 121.223 -0.012 0.000 2.418 263 L HA 0.430 4.769 4.340 -0.001 0.000 0.218 263 L C 0.797 177.700 176.870 0.055 0.000 1.125 263 L CA 1.028 55.881 54.840 0.022 0.000 0.835 263 L CB -0.472 41.594 42.059 0.011 0.000 0.953 263 L HN 0.319 nan 8.230 nan 0.000 0.454 264 K N -0.951 119.501 120.400 0.087 0.000 2.395 264 K HA 0.478 4.797 4.320 -0.001 0.000 0.247 264 K C -2.508 174.214 176.600 0.204 0.000 0.973 264 K CA -2.013 54.340 56.287 0.110 0.000 0.828 264 K CB 1.446 33.996 32.500 0.084 0.000 1.272 264 K HN -0.317 nan 8.250 nan 0.000 0.439 265 P HA 0.179 nan 4.420 nan 0.000 0.272 265 P C -1.100 176.333 177.300 0.221 0.000 1.230 265 P CA -0.183 62.975 63.100 0.097 0.000 0.788 265 P CB 0.235 31.946 31.700 0.019 0.000 0.949 266 F N -3.103 116.875 119.950 0.047 0.000 2.741 266 F HA 0.602 5.128 4.527 -0.001 0.000 0.311 266 F C -1.243 174.566 175.800 0.014 0.000 1.149 266 F CA -0.913 57.117 58.000 0.050 0.000 0.930 266 F CB 0.490 39.536 39.000 0.077 0.000 1.312 266 F HN 0.015 nan 8.300 nan 0.000 0.450 267 T N 1.964 116.636 114.554 0.198 0.000 2.829 267 T HA 0.641 4.990 4.350 -0.001 0.000 0.282 267 T C -0.883 173.803 174.700 -0.024 0.000 0.990 267 T CA -0.582 61.505 62.100 -0.022 0.000 1.028 267 T CB 1.629 70.495 68.868 -0.004 0.000 0.951 267 T HN 0.569 nan 8.240 nan 0.000 0.460 268 V N 4.006 123.656 119.914 -0.440 0.000 2.350 268 V HA 0.428 4.547 4.120 -0.001 0.000 0.285 268 V C -0.262 175.438 176.094 -0.658 0.000 1.014 268 V CA -0.757 61.172 62.300 -0.619 0.000 0.831 268 V CB 1.453 32.662 31.823 -1.024 0.000 1.000 268 V HN 0.702 nan 8.190 nan 0.000 0.433 269 V N 3.871 123.325 119.914 -0.766 0.000 2.459 269 V HA 0.647 4.766 4.120 -0.001 0.000 0.295 269 V C 0.117 175.769 176.094 -0.735 0.000 1.029 269 V CA -0.271 61.544 62.300 -0.807 0.000 0.874 269 V CB 2.080 33.051 31.823 -1.420 0.000 0.985 269 V HN 0.910 nan 8.190 nan 0.000 0.438 270 T N 4.836 119.175 114.554 -0.358 0.000 2.890 270 T HA 0.451 4.801 4.350 -0.001 0.000 0.295 270 T C -0.702 173.847 174.700 -0.252 0.000 0.993 270 T CA -0.594 61.315 62.100 -0.319 0.000 0.979 270 T CB 1.181 69.965 68.868 -0.140 0.000 0.967 270 T HN 0.689 nan 8.240 nan 0.000 0.441 271 Q N 2.120 121.720 119.800 -0.333 0.000 2.307 271 Q HA 0.488 4.827 4.340 -0.001 0.000 0.262 271 Q C -1.095 174.725 176.000 -0.301 0.000 0.961 271 Q CA -0.637 55.096 55.803 -0.117 0.000 0.882 271 Q CB 1.662 30.457 28.738 0.094 0.000 1.264 271 Q HN 0.588 nan 8.270 nan 0.000 0.446 272 F N 3.044 123.046 119.950 0.087 0.000 2.300 272 F HA 0.296 4.822 4.527 -0.002 0.000 0.364 272 F C -0.256 175.560 175.800 0.027 0.000 1.090 272 F CA -0.582 57.452 58.000 0.055 0.000 1.200 272 F CB 0.395 39.445 39.000 0.083 0.000 1.493 272 F HN 0.264 nan 8.300 nan 0.000 0.518 273 L N 3.291 124.562 121.223 0.080 0.000 2.331 273 L HA 0.647 4.986 4.340 -0.001 0.000 0.278 273 L C 0.436 177.323 176.870 0.027 0.000 1.106 273 L CA -0.490 54.370 54.840 0.033 0.000 0.824 273 L CB 0.788 42.837 42.059 -0.016 0.000 1.142 273 L HN 0.569 nan 8.230 nan 0.000 0.443 274 A N 2.850 125.675 122.820 0.008 0.000 2.350 274 A HA 0.661 4.981 4.320 -0.001 0.000 0.318 274 A C -0.356 177.223 177.584 -0.008 0.000 1.132 274 A CA -0.866 51.174 52.037 0.005 0.000 0.811 274 A CB 1.073 20.073 19.000 0.001 0.000 1.313 274 A HN 0.811 nan 8.150 nan 0.000 0.454 275 N N 0.147 118.845 118.700 -0.004 0.000 2.332 275 N HA 0.216 4.956 4.740 -0.001 0.000 0.282 275 N C 0.466 175.971 175.510 -0.008 0.000 1.288 275 N CA -0.295 52.751 53.050 -0.007 0.000 0.949 275 N CB 0.221 38.707 38.487 -0.002 0.000 1.108 275 N HN 0.579 nan 8.380 nan 0.000 0.542 276 R N -1.331 119.166 120.500 -0.006 0.000 2.276 276 R HA 0.162 4.501 4.340 -0.001 0.000 0.196 276 R C 1.019 177.318 176.300 -0.001 0.000 0.961 276 R CA 0.300 56.396 56.100 -0.006 0.000 1.024 276 R CB -0.036 30.262 30.300 -0.005 0.000 0.940 276 R HN 0.453 nan 8.270 nan 0.000 0.480 277 R N -0.156 120.345 120.500 0.001 0.000 2.313 277 R HA 0.084 4.423 4.340 -0.001 0.000 0.199 277 R C 0.879 177.183 176.300 0.007 0.000 0.958 277 R CA 0.598 56.700 56.100 0.005 0.000 1.047 277 R CB 0.440 30.743 30.300 0.005 0.000 0.955 277 R HN 0.306 nan 8.270 nan 0.000 0.481 278 G N 0.868 109.671 108.800 0.005 0.000 2.143 278 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.249 278 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.249 278 G C -0.277 174.636 174.900 0.021 0.000 0.981 278 G CA -0.174 44.934 45.100 0.014 0.000 0.665 278 G HN 0.087 nan 8.290 nan 0.000 0.528 279 K N -0.026 120.384 120.400 0.017 0.000 2.159 279 K HA 0.542 4.862 4.320 -0.001 0.000 0.266 279 K C 0.200 176.818 176.600 0.029 0.000 0.975 279 K CA -1.165 55.135 56.287 0.021 0.000 0.865 279 K CB 2.165 34.672 32.500 0.013 0.000 1.087 279 K HN 0.225 nan 8.250 nan 0.000 0.446 280 L N 3.226 124.476 121.223 0.045 0.000 2.513 280 L HA -0.030 4.310 4.340 -0.001 0.000 0.272 280 L C 0.998 177.897 176.870 0.048 0.000 1.187 280 L CA 1.156 56.036 54.840 0.066 0.000 0.895 280 L CB 0.111 42.233 42.059 0.106 0.000 1.147 280 L HN 0.649 nan 8.230 nan 0.000 0.483 281 E N 3.457 123.677 120.200 0.032 0.000 2.288 281 E HA 0.151 4.500 4.350 -0.001 0.000 0.200 281 E C -0.164 176.433 176.600 -0.006 0.000 0.880 281 E CA 0.184 56.592 56.400 0.014 0.000 0.971 281 E CB 0.598 30.296 29.700 -0.004 0.000 0.954 281 E HN 0.537 nan 8.360 nan 0.000 0.489 282 K N 1.005 121.385 120.400 -0.033 0.000 2.422 282 K HA 0.516 4.836 4.320 -0.001 0.000 0.251 282 K C -0.990 175.531 176.600 -0.132 0.000 0.933 282 K CA -0.428 55.794 56.287 -0.108 0.000 0.798 282 K CB 2.644 35.051 32.500 -0.156 0.000 1.238 282 K HN -0.098 nan 8.250 nan 0.000 0.428 283 I N 2.147 122.574 120.570 -0.238 0.000 2.362 283 I HA 0.215 4.384 4.170 -0.001 0.000 0.289 283 I C -0.413 175.463 176.117 -0.403 0.000 0.994 283 I CA -0.550 60.545 61.300 -0.342 0.000 1.158 283 I CB 1.170 38.968 38.000 -0.337 0.000 1.315 283 I HN 0.528 nan 8.210 nan 0.000 0.451 284 H N 6.480 125.280 119.070 -0.450 0.000 2.587 284 H HA 0.489 5.044 4.556 -0.002 0.000 0.325 284 H C -0.791 174.361 175.328 -0.294 0.000 1.012 284 H CA -1.066 54.768 56.048 -0.357 0.000 1.213 284 H CB 1.181 30.839 29.762 -0.173 0.000 1.431 284 H HN 0.497 nan 8.280 nan 0.000 0.492 285 R N 5.462 125.797 120.500 -0.275 0.000 2.346 285 R HA 0.310 4.649 4.340 -0.001 0.000 0.311 285 R C -1.735 174.402 176.300 -0.273 0.000 0.983 285 R CA -0.397 55.504 56.100 -0.332 0.000 0.880 285 R CB 0.048 30.288 30.300 -0.100 0.000 1.100 285 R HN 0.456 nan 8.270 nan 0.000 0.453 286 F N 1.182 120.784 119.950 -0.580 0.000 2.685 286 F HA 0.657 5.182 4.527 -0.002 0.000 0.315 286 F C -1.705 173.768 175.800 -0.545 0.000 1.126 286 F CA -1.360 56.402 58.000 -0.397 0.000 0.950 286 F CB 1.075 39.865 39.000 -0.349 0.000 1.360 286 F HN 0.336 nan 8.300 nan 0.000 0.469 287 Y N 0.044 120.467 120.300 0.205 0.000 2.602 287 Y HA 0.781 5.331 4.550 -0.000 0.000 0.342 287 Y C -0.857 175.128 175.900 0.141 0.000 1.029 287 Y CA -1.674 56.493 58.100 0.112 0.000 1.080 287 Y CB 2.136 40.679 38.460 0.138 0.000 1.284 287 Y HN 0.559 nan 8.280 nan 0.000 0.485 288 V N 1.814 121.887 119.914 0.265 0.000 2.525 288 V HA 0.527 4.646 4.120 -0.001 0.000 0.299 288 V C -0.972 175.245 176.094 0.204 0.000 1.034 288 V CA -0.776 61.646 62.300 0.203 0.000 0.863 288 V CB 1.623 33.548 31.823 0.169 0.000 0.999 288 V HN 0.784 nan 8.190 nan 0.000 0.423 289 Q N 2.484 122.377 119.800 0.154 0.000 2.284 289 Q HA 0.355 4.695 4.340 -0.001 0.000 0.269 289 Q C -1.187 174.865 176.000 0.087 0.000 1.026 289 Q CA -0.541 55.341 55.803 0.132 0.000 0.831 289 Q CB 1.835 30.631 28.738 0.097 0.000 1.322 289 Q HN 0.826 nan 8.270 nan 0.000 0.419 290 D N 2.925 123.373 120.400 0.080 0.000 2.708 290 D HA -0.217 4.423 4.640 -0.001 0.000 0.236 290 D C 0.683 177.017 176.300 0.057 0.000 1.146 290 D CA 1.851 55.886 54.000 0.058 0.000 0.662 290 D CB -1.206 39.620 40.800 0.042 0.000 1.059 290 D HN 1.099 nan 8.370 nan 0.000 0.428 291 G N -0.698 108.143 108.800 0.068 0.000 2.212 291 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.266 291 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.266 291 G C 0.333 175.281 174.900 0.080 0.000 0.978 291 G CA 0.868 46.009 45.100 0.067 0.000 0.632 291 G HN 0.495 nan 8.290 nan 0.000 0.537 292 K N 0.197 120.648 120.400 0.085 0.000 2.292 292 K HA 0.592 4.912 4.320 -0.001 0.000 0.257 292 K C 0.102 176.772 176.600 0.117 0.000 0.940 292 K CA -0.876 55.465 56.287 0.089 0.000 0.811 292 K CB 2.786 35.324 32.500 0.063 0.000 1.120 292 K HN 0.011 nan 8.250 nan 0.000 0.428 293 V N 4.924 124.914 119.914 0.127 0.000 2.521 293 V HA 0.086 4.206 4.120 -0.001 0.000 0.286 293 V C 0.142 176.314 176.094 0.131 0.000 1.034 293 V CA 0.076 62.463 62.300 0.145 0.000 1.045 293 V CB 0.171 32.053 31.823 0.099 0.000 0.974 293 V HN 0.585 nan 8.190 nan 0.000 0.480 294 I N 5.521 126.211 120.570 0.200 0.000 2.330 294 I HA 0.289 4.459 4.170 -0.001 0.000 0.286 294 I C 0.592 176.891 176.117 0.303 0.000 1.025 294 I CA -0.319 61.106 61.300 0.209 0.000 1.197 294 I CB 0.758 38.854 38.000 0.160 0.000 1.358 294 I HN 0.565 nan 8.210 nan 0.000 0.467 295 E N 3.568 123.896 120.200 0.214 0.000 2.409 295 E HA 0.090 4.439 4.350 -0.001 0.000 0.257 295 E C 0.128 176.915 176.600 0.313 0.000 1.150 295 E CA -0.090 56.409 56.400 0.166 0.000 0.942 295 E CB 1.006 30.762 29.700 0.093 0.000 0.979 295 E HN 0.479 nan 8.360 nan 0.000 0.447 296 S N 0.900 116.706 115.700 0.177 0.000 2.579 296 S HA 0.137 4.606 4.470 -0.001 0.000 0.275 296 S C -0.002 174.499 174.600 -0.165 0.000 1.345 296 S CA -0.686 57.498 58.200 -0.027 0.000 1.031 296 S CB -0.071 63.010 63.200 -0.199 0.000 0.892 296 S HN 0.325 nan 8.310 nan 0.000 0.529 297 F N 2.603 122.393 119.950 -0.266 0.000 2.480 297 F HA 0.504 5.031 4.527 -0.000 0.000 0.319 297 F C -0.394 175.300 175.800 -0.176 0.000 1.230 297 F CA -1.000 56.859 58.000 -0.236 0.000 1.285 297 F CB -0.091 38.556 39.000 -0.588 0.000 1.208 297 F HN 0.410 nan 8.300 nan 0.000 0.579 298 Y N -0.406 119.904 120.300 0.017 0.000 2.387 298 Y HA 0.357 4.907 4.550 -0.001 0.000 0.336 298 Y C 0.554 176.437 175.900 -0.029 0.000 1.067 298 Y CA -1.077 56.924 58.100 -0.166 0.000 1.114 298 Y CB 1.555 39.765 38.460 -0.417 0.000 1.208 298 Y HN 0.868 nan 8.280 nan 0.000 0.458 299 T N -0.701 113.879 114.554 0.044 0.000 2.946 299 T HA 0.034 4.383 4.350 -0.001 0.000 0.311 299 T C 0.138 174.945 174.700 0.179 0.000 1.063 299 T CA -0.270 61.896 62.100 0.110 0.000 1.139 299 T CB 0.266 69.243 68.868 0.182 0.000 0.994 299 T HN 0.693 nan 8.240 nan 0.000 0.547 300 N N 1.017 119.805 118.700 0.147 0.000 2.646 300 N HA 0.211 4.950 4.740 -0.001 0.000 0.303 300 N C -1.084 174.495 175.510 0.116 0.000 1.921 300 N CA -0.583 52.568 53.050 0.168 0.000 0.872 300 N CB 0.367 38.928 38.487 0.123 0.000 1.327 300 N HN 0.772 nan 8.380 nan 0.000 0.492 301 K N 0.557 121.039 120.400 0.137 0.000 2.507 301 K HA 0.253 4.572 4.320 -0.001 0.000 0.251 301 K C -0.982 175.680 176.600 0.104 0.000 0.943 301 K CA -0.670 55.676 56.287 0.100 0.000 0.794 301 K CB 1.310 33.861 32.500 0.085 0.000 1.188 301 K HN 0.081 nan 8.250 nan 0.000 0.428 302 E N 1.975 122.220 120.200 0.074 0.000 2.558 302 E HA 0.066 4.415 4.350 -0.001 0.000 0.255 302 E C 0.827 177.463 176.600 0.059 0.000 0.968 302 E CA 2.277 58.714 56.400 0.062 0.000 0.939 302 E CB 0.208 29.934 29.700 0.042 0.000 0.921 302 E HN 0.775 nan 8.360 nan 0.000 0.477 303 G N 2.598 111.435 108.800 0.063 0.000 2.199 303 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.254 303 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.254 303 G C -0.100 174.838 174.900 0.064 0.000 0.982 303 G CA 0.096 45.228 45.100 0.053 0.000 0.632 303 G HN 0.563 nan 8.290 nan 0.000 0.529 304 V N 3.185 123.159 119.914 0.100 0.000 2.370 304 V HA 0.513 4.632 4.120 -0.001 0.000 0.283 304 V C -1.534 174.682 176.094 0.204 0.000 1.023 304 V CA -1.676 60.708 62.300 0.141 0.000 0.857 304 V CB 1.668 33.598 31.823 0.177 0.000 0.985 304 V HN 0.214 nan 8.190 nan 0.000 0.443 305 P HA -0.023 nan 4.420 nan 0.000 0.265 305 P C -0.804 176.678 177.300 0.303 0.000 1.193 305 P CA -0.057 63.183 63.100 0.233 0.000 0.765 305 P CB 0.333 32.154 31.700 0.202 0.000 0.823 306 Y N 3.010 123.410 120.300 0.167 0.000 2.537 306 Y HA 0.294 4.843 4.550 -0.001 0.000 0.339 306 Y C 0.528 176.564 175.900 0.228 0.000 1.066 306 Y CA 1.131 59.350 58.100 0.197 0.000 1.357 306 Y CB 0.168 38.718 38.460 0.149 0.000 1.175 306 Y HN 0.376 nan 8.280 nan 0.000 0.525 307 T N 4.490 118.998 114.554 -0.076 0.000 2.853 307 T HA 0.241 4.590 4.350 -0.001 0.000 0.311 307 T C -0.245 174.252 174.700 -0.338 0.000 1.307 307 T CA -0.719 61.314 62.100 -0.112 0.000 1.019 307 T CB 0.721 69.575 68.868 -0.025 0.000 1.264 307 T HN 0.705 nan 8.240 nan 0.000 0.497 308 N N 2.297 120.632 118.700 -0.608 0.000 2.200 308 N HA 0.296 5.036 4.740 -0.001 0.000 0.224 308 N C -0.233 174.941 175.510 -0.559 0.000 1.179 308 N CA -0.219 52.347 53.050 -0.806 0.000 0.877 308 N CB 0.199 37.800 38.487 -1.477 0.000 1.072 308 N HN 0.518 nan 8.380 nan 0.000 0.519 309 M N 0.265 119.485 119.600 -0.633 0.000 2.575 309 M HA 0.463 4.942 4.480 -0.001 0.000 0.284 309 M C -0.938 174.701 176.300 -1.100 0.000 1.253 309 M CA -0.772 54.017 55.300 -0.852 0.000 0.861 309 M CB 2.906 35.182 32.600 -0.541 0.000 1.733 309 M HN -0.218 nan 8.290 nan 0.000 0.462 310 I N 2.320 122.182 120.570 -1.181 0.000 2.496 310 I HA 0.173 4.342 4.170 -0.001 0.000 0.285 310 I C -0.617 175.288 176.117 -0.353 0.000 1.080 310 I CA 0.282 61.066 61.300 -0.860 0.000 1.404 310 I CB 0.306 37.875 38.000 -0.717 0.000 1.403 310 I HN 0.652 nan 8.210 nan 0.000 0.539 311 D N 2.981 123.319 120.400 -0.104 0.000 2.677 311 D HA 0.178 4.817 4.640 -0.001 0.000 0.298 311 D C 0.023 176.408 176.300 0.142 0.000 1.250 311 D CA -0.562 53.447 54.000 0.015 0.000 0.888 311 D CB 0.540 41.327 40.800 -0.020 0.000 1.397 311 D HN 0.201 nan 8.370 nan 0.000 0.461 312 D N -0.119 120.364 120.400 0.138 0.000 2.092 312 D HA -0.172 4.468 4.640 -0.001 0.000 0.193 312 D C 1.512 177.895 176.300 0.137 0.000 0.994 312 D CA 1.711 55.811 54.000 0.166 0.000 0.828 312 D CB -0.043 40.826 40.800 0.114 0.000 0.963 312 D HN 0.682 nan 8.370 nan 0.000 0.450 313 E N -0.589 119.680 120.200 0.115 0.000 2.070 313 E HA -0.222 4.127 4.350 -0.001 0.000 0.197 313 E C 2.121 178.794 176.600 0.122 0.000 1.004 313 E CA 0.849 57.311 56.400 0.104 0.000 0.805 313 E CB -0.278 29.482 29.700 0.100 0.000 0.744 313 E HN 0.285 nan 8.360 nan 0.000 0.451 314 F N 1.057 121.030 119.950 0.038 0.000 2.069 314 F HA -0.258 4.268 4.527 -0.001 0.000 0.298 314 F C 2.330 178.157 175.800 0.045 0.000 1.113 314 F CA 1.787 59.820 58.000 0.055 0.000 1.214 314 F CB -0.662 38.372 39.000 0.055 0.000 0.978 314 F HN 0.151 nan 8.300 nan 0.000 0.474 315 c N 0.714 119.293 118.600 -0.035 0.000 2.413 315 c HA -0.207 4.362 4.570 -0.001 0.000 0.276 315 c C 2.775 176.782 174.090 -0.137 0.000 1.248 315 c CA 1.571 57.802 56.329 -0.163 0.000 1.742 315 c CB -1.374 41.109 42.510 -0.045 0.000 2.017 315 c HN 0.685 nan 8.230 nan 0.000 0.481 316 E N 0.928 121.111 120.200 -0.028 0.000 2.072 316 E HA -0.140 4.209 4.350 -0.001 0.000 0.191 316 E C 2.186 178.754 176.600 -0.053 0.000 0.985 316 E CA 1.210 57.608 56.400 -0.004 0.000 0.801 316 E CB -0.199 29.523 29.700 0.036 0.000 0.750 316 E HN 0.571 nan 8.360 nan 0.000 0.452 317 A N 0.483 123.252 122.820 -0.086 0.000 2.015 317 A HA -0.106 4.214 4.320 -0.001 0.000 0.219 317 A C 2.187 179.682 177.584 -0.148 0.000 1.163 317 A CA 1.682 53.668 52.037 -0.085 0.000 0.646 317 A CB -0.659 18.315 19.000 -0.043 0.000 0.806 317 A HN 0.434 nan 8.150 nan 0.000 0.448 318 T N -4.067 110.310 114.554 -0.295 0.000 3.235 318 T HA 0.424 4.774 4.350 -0.001 0.000 0.251 318 T C 1.132 175.744 174.700 -0.147 0.000 1.060 318 T CA 0.827 62.758 62.100 -0.282 0.000 0.949 318 T CB -0.232 68.322 68.868 -0.523 0.000 1.020 318 T HN 1.617 nan 8.240 nan 0.000 0.564 319 G N 1.047 109.794 108.800 -0.088 0.000 2.137 319 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.237 319 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.237 319 G C 0.262 175.165 174.900 0.006 0.000 1.002 319 G CA -0.039 45.048 45.100 -0.022 0.000 0.702 319 G HN 0.617 nan 8.290 nan 0.000 0.515 320 S N 0.120 115.809 115.700 -0.018 0.000 4.183 320 S HA 0.261 4.731 4.470 -0.001 0.000 0.195 320 S C 1.640 176.295 174.600 0.093 0.000 1.421 320 S CA 0.201 58.416 58.200 0.025 0.000 0.920 320 S CB 0.719 63.891 63.200 -0.046 0.000 1.525 320 S HN 0.600 nan 8.310 nan 0.000 0.447 321 R N 2.015 122.568 120.500 0.087 0.000 2.075 321 R HA -0.029 4.310 4.340 -0.001 0.000 0.232 321 R C 1.528 177.862 176.300 0.056 0.000 1.126 321 R CA 1.039 57.185 56.100 0.078 0.000 0.963 321 R CB 0.041 30.394 30.300 0.088 0.000 0.858 321 R HN 0.177 nan 8.270 nan 0.000 0.435 322 K N -0.116 120.302 120.400 0.029 0.000 2.103 322 K HA -0.169 4.151 4.320 -0.001 0.000 0.204 322 K C 1.851 178.445 176.600 -0.011 0.000 1.052 322 K CA 1.091 57.348 56.287 -0.050 0.000 0.945 322 K CB -0.674 31.700 32.500 -0.210 0.000 0.722 322 K HN 0.267 nan 8.250 nan 0.000 0.443 323 Y N 1.864 122.116 120.300 -0.079 0.000 2.081 323 Y HA -0.294 4.255 4.550 -0.001 0.000 0.280 323 Y C 2.182 178.058 175.900 -0.040 0.000 1.163 323 Y CA 1.881 59.944 58.100 -0.061 0.000 1.135 323 Y CB -0.158 38.269 38.460 -0.055 0.000 0.970 323 Y HN -0.093 nan 8.280 nan 0.000 0.498 324 M N 0.244 119.854 119.600 0.016 0.000 2.086 324 M HA -0.200 4.279 4.480 -0.001 0.000 0.261 324 M C 2.111 178.342 176.300 -0.115 0.000 1.067 324 M CA 1.755 57.010 55.300 -0.075 0.000 1.116 324 M CB -1.321 31.307 32.600 0.046 0.000 1.348 324 M HN 0.392 nan 8.290 nan 0.000 0.407 325 E N 0.290 120.450 120.200 -0.067 0.000 2.118 325 E HA -0.139 4.210 4.350 -0.001 0.000 0.195 325 E C 1.742 178.282 176.600 -0.101 0.000 0.992 325 E CA 0.908 57.267 56.400 -0.068 0.000 0.804 325 E CB -0.164 29.506 29.700 -0.049 0.000 0.741 325 E HN 0.458 nan 8.360 nan 0.000 0.458 326 L N -0.763 120.380 121.223 -0.132 0.000 2.627 326 L HA 0.159 4.498 4.340 -0.001 0.000 0.232 326 L C 1.311 178.081 176.870 -0.167 0.000 1.150 326 L CA 0.365 55.120 54.840 -0.141 0.000 0.917 326 L CB 0.415 42.395 42.059 -0.133 0.000 1.104 326 L HN 0.280 nan 8.230 nan 0.000 0.445 327 G N -1.707 106.976 108.800 -0.195 0.000 2.738 327 G HA2 0.071 4.030 3.960 -0.001 0.000 0.195 327 G HA3 0.071 4.030 3.960 -0.001 0.000 0.195 327 G C 0.493 175.230 174.900 -0.271 0.000 1.001 327 G CA -0.191 44.794 45.100 -0.193 0.000 0.759 327 G HN 0.534 nan 8.290 nan 0.000 0.494 328 A N -1.014 121.521 122.820 -0.475 0.000 6.219 328 A HA -0.039 4.280 4.320 -0.001 0.000 0.263 328 A C 1.614 178.900 177.584 -0.497 0.000 2.100 328 A CA 2.088 53.758 52.037 -0.611 0.000 0.709 328 A CB -1.558 17.308 19.000 -0.223 0.000 1.081 328 A HN 1.368 nan 8.150 nan 0.000 0.372 329 T N 0.083 114.552 114.554 -0.141 0.000 2.821 329 T HA -0.143 4.207 4.350 -0.001 0.000 0.267 329 T C 1.999 176.709 174.700 0.018 0.000 1.046 329 T CA 2.070 64.215 62.100 0.075 0.000 1.139 329 T CB -0.246 68.721 68.868 0.166 0.000 0.871 329 T HN 0.780 nan 8.240 nan 0.000 0.454 330 Q N 0.727 120.515 119.800 -0.021 0.000 2.084 330 Q HA -0.082 4.258 4.340 -0.001 0.000 0.202 330 Q C 2.504 178.485 176.000 -0.032 0.000 0.978 330 Q CA 1.758 57.553 55.803 -0.014 0.000 0.844 330 Q CB -0.563 28.163 28.738 -0.020 0.000 0.898 330 Q HN 0.531 nan 8.270 nan 0.000 0.426 331 G N 0.962 109.715 108.800 -0.078 0.000 2.408 331 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.217 331 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.217 331 G C 1.345 176.209 174.900 -0.060 0.000 1.150 331 G CA 0.921 45.969 45.100 -0.086 0.000 0.776 331 G HN 0.427 nan 8.290 nan 0.000 0.542 332 M N 1.515 121.087 119.600 -0.047 0.000 2.117 332 M HA 0.139 4.619 4.480 -0.001 0.000 0.262 332 M C 2.457 178.771 176.300 0.023 0.000 1.065 332 M CA 2.020 57.333 55.300 0.022 0.000 1.114 332 M CB -0.586 32.095 32.600 0.134 0.000 1.361 332 M HN 0.105 nan 8.290 nan 0.000 0.408 333 G N -0.757 108.065 108.800 0.036 0.000 2.432 333 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.219 333 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.219 333 G C 1.388 176.296 174.900 0.013 0.000 1.135 333 G CA 0.915 46.037 45.100 0.036 0.000 0.767 333 G HN 0.607 nan 8.290 nan 0.000 0.550 334 E N 0.408 120.609 120.200 0.002 0.000 2.106 334 E HA 0.045 4.394 4.350 -0.001 0.000 0.192 334 E C 2.898 179.494 176.600 -0.007 0.000 0.984 334 E CA 0.621 57.021 56.400 0.001 0.000 0.806 334 E CB -0.118 29.576 29.700 -0.009 0.000 0.750 334 E HN 0.404 nan 8.360 nan 0.000 0.458 335 A N 1.176 123.981 122.820 -0.025 0.000 1.877 335 A HA -0.172 4.148 4.320 -0.001 0.000 0.216 335 A C 2.177 179.721 177.584 -0.067 0.000 1.186 335 A CA 1.120 53.131 52.037 -0.043 0.000 0.620 335 A CB -0.679 18.293 19.000 -0.047 0.000 0.822 335 A HN 0.136 nan 8.150 nan 0.000 0.443 336 L N -0.685 120.489 121.223 -0.082 0.000 2.131 336 L HA -0.160 4.180 4.340 -0.001 0.000 0.210 336 L C 2.694 179.538 176.870 -0.043 0.000 1.092 336 L CA 1.687 56.445 54.840 -0.137 0.000 0.759 336 L CB -0.847 41.077 42.059 -0.224 0.000 0.903 336 L HN 0.329 nan 8.230 nan 0.000 0.435 337 T N -0.924 113.649 114.554 0.032 0.000 2.812 337 T HA -0.104 4.245 4.350 -0.001 0.000 0.264 337 T C 2.046 176.854 174.700 0.179 0.000 1.042 337 T CA 0.899 63.071 62.100 0.119 0.000 1.140 337 T CB -0.113 68.806 68.868 0.085 0.000 0.870 337 T HN 0.257 nan 8.240 nan 0.000 0.445 338 R N 0.743 121.296 120.500 0.088 0.000 2.105 338 R HA 0.122 4.461 4.340 -0.001 0.000 0.239 338 R C 1.076 177.431 176.300 0.092 0.000 1.135 338 R CA 0.929 57.080 56.100 0.085 0.000 0.967 338 R CB -0.243 30.066 30.300 0.015 0.000 0.861 338 R HN 0.490 nan 8.270 nan 0.000 0.442 339 G N 0.005 108.748 108.800 -0.095 0.000 2.764 339 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.678 339 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.678 339 G C -0.928 173.783 174.900 -0.315 0.000 1.341 339 G CA -0.895 43.924 45.100 -0.469 0.000 0.836 339 G HN -0.016 nan 8.290 nan 0.000 0.632 340 M N 0.816 120.194 119.600 -0.371 0.000 2.593 340 M HA 0.630 5.109 4.480 -0.001 0.000 0.290 340 M C 0.000 176.121 176.300 -0.300 0.000 1.244 340 M CA -1.112 54.015 55.300 -0.287 0.000 0.857 340 M CB 2.722 35.162 32.600 -0.267 0.000 1.738 340 M HN 0.431 nan 8.290 nan 0.000 0.461 341 V N 2.265 122.005 119.914 -0.291 0.000 2.481 341 V HA 0.364 4.483 4.120 -0.001 0.000 0.286 341 V C -0.651 175.242 176.094 -0.335 0.000 1.042 341 V CA -0.813 61.297 62.300 -0.316 0.000 0.928 341 V CB 1.592 33.129 31.823 -0.477 0.000 0.986 341 V HN 0.604 nan 8.190 nan 0.000 0.462 342 L N 4.869 125.918 121.223 -0.290 0.000 2.290 342 L HA 0.734 5.074 4.340 -0.001 0.000 0.284 342 L C 0.237 176.981 176.870 -0.211 0.000 1.078 342 L CA 0.353 55.010 54.840 -0.304 0.000 0.815 342 L CB 0.701 42.588 42.059 -0.286 0.000 1.162 342 L HN 0.792 nan 8.230 nan 0.000 0.435 343 A N 6.498 129.102 122.820 -0.359 0.000 2.355 343 A HA 0.867 5.186 4.320 -0.001 0.000 0.317 343 A C -0.845 176.505 177.584 -0.390 0.000 1.094 343 A CA -0.634 51.192 52.037 -0.352 0.000 0.764 343 A CB 1.087 19.711 19.000 -0.626 0.000 1.230 343 A HN 0.739 nan 8.150 nan 0.000 0.448 344 M N 1.934 121.419 119.600 -0.193 0.000 2.393 344 M HA 0.578 5.057 4.480 -0.001 0.000 0.299 344 M C -0.185 176.170 176.300 0.091 0.000 1.103 344 M CA -0.193 55.113 55.300 0.011 0.000 0.910 344 M CB 2.605 35.236 32.600 0.052 0.000 1.659 344 M HN 0.972 nan 8.290 nan 0.000 0.445 345 S N 2.863 118.740 115.700 0.295 0.000 2.615 345 S HA 0.871 5.341 4.470 -0.001 0.000 0.269 345 S C -1.547 173.287 174.600 0.391 0.000 1.161 345 S CA -0.889 57.459 58.200 0.246 0.000 0.817 345 S CB 1.924 65.248 63.200 0.206 0.000 1.131 345 S HN 0.853 nan 8.310 nan 0.000 0.467 346 I N 1.901 122.687 120.570 0.361 0.000 2.692 346 I HA 0.768 4.938 4.170 -0.001 0.000 0.293 346 I C -2.029 174.333 176.117 0.408 0.000 1.200 346 I CA -0.347 61.139 61.300 0.310 0.000 1.036 346 I CB 1.672 39.763 38.000 0.152 0.000 1.258 346 I HN 0.990 nan 8.210 nan 0.000 0.421 347 W N 5.997 127.248 121.300 -0.083 0.000 3.057 347 W HA 0.488 5.147 4.660 -0.001 0.000 0.328 347 W C -2.716 173.734 176.519 -0.116 0.000 1.232 347 W CA -1.049 56.235 57.345 -0.101 0.000 1.187 347 W CB 0.049 29.566 29.460 0.096 0.000 1.417 347 W HN 0.693 nan 8.180 nan 0.000 0.569 348 W N 1.503 122.820 121.300 0.028 0.000 2.929 348 W HA 0.649 5.309 4.660 -0.001 0.000 0.345 348 W C -1.563 175.025 176.519 0.116 0.000 1.151 348 W CA -2.334 54.933 57.345 -0.129 0.000 1.111 348 W CB 0.389 29.777 29.460 -0.121 0.000 1.449 348 W HN 0.280 nan 8.180 nan 0.000 0.572 349 D N 1.096 121.666 120.400 0.283 0.000 2.446 349 D HA 0.115 4.754 4.640 -0.001 0.000 0.251 349 D C 0.828 177.147 176.300 0.033 0.000 1.137 349 D CA -0.443 53.698 54.000 0.236 0.000 0.890 349 D CB 1.490 42.415 40.800 0.209 0.000 1.071 349 D HN 0.438 nan 8.370 nan 0.000 0.528 350 Q N 2.799 122.594 119.800 -0.008 0.000 2.124 350 Q HA -0.005 4.335 4.340 -0.001 0.000 0.202 350 Q C 1.683 177.653 176.000 -0.049 0.000 0.977 350 Q CA 2.213 57.947 55.803 -0.116 0.000 0.850 350 Q CB -0.318 28.366 28.738 -0.091 0.000 0.901 350 Q HN 0.586 nan 8.270 nan 0.000 0.429 351 G N -0.893 107.921 108.800 0.023 0.000 2.434 351 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.214 351 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.214 351 G C 1.199 176.119 174.900 0.033 0.000 1.202 351 G CA 0.508 45.631 45.100 0.038 0.000 0.788 351 G HN 0.514 nan 8.290 nan 0.000 0.539 352 G N -0.821 108.021 108.800 0.069 0.000 3.126 352 G HA2 0.190 4.149 3.960 -0.001 0.000 0.224 352 G HA3 0.190 4.149 3.960 -0.001 0.000 0.224 352 G C 0.578 175.482 174.900 0.007 0.000 1.142 352 G CA 0.508 45.649 45.100 0.069 0.000 0.759 352 G HN 0.552 nan 8.290 nan 0.000 0.550 353 N N -1.295 117.381 118.700 -0.040 0.000 2.753 353 N HA -0.256 4.483 4.740 -0.001 0.000 0.251 353 N C 0.897 176.308 175.510 -0.165 0.000 1.097 353 N CA 0.398 53.376 53.050 -0.120 0.000 0.786 353 N CB -0.662 37.730 38.487 -0.158 0.000 1.137 353 N HN 0.247 nan 8.380 nan 0.000 0.566 354 M N -0.766 118.753 119.600 -0.135 0.000 2.576 354 M HA -0.230 4.249 4.480 -0.001 0.000 0.200 354 M C 0.864 176.850 176.300 -0.523 0.000 0.487 354 M CA 1.108 56.183 55.300 -0.375 0.000 0.553 354 M CB -1.052 31.237 32.600 -0.519 0.000 2.042 354 M HN 0.320 nan 8.290 nan 0.000 0.758 355 E N -0.447 119.626 120.200 -0.212 0.000 2.118 355 E HA -0.222 4.128 4.350 -0.001 0.000 0.195 355 E C 1.603 178.149 176.600 -0.090 0.000 0.992 355 E CA 2.023 58.367 56.400 -0.093 0.000 0.804 355 E CB -0.294 29.436 29.700 0.050 0.000 0.741 355 E HN 0.959 nan 8.360 nan 0.000 0.458 356 W N 0.956 122.269 121.300 0.022 0.000 2.392 356 W HA -0.140 4.519 4.660 -0.001 0.000 0.279 356 W C 1.654 178.150 176.519 -0.038 0.000 1.225 356 W CA 0.213 57.564 57.345 0.010 0.000 1.233 356 W CB -0.611 28.861 29.460 0.020 0.000 1.122 356 W HN 0.097 nan 8.180 nan 0.000 0.561 357 L N 2.917 123.317 121.223 -1.370 0.000 2.068 357 L HA -0.053 4.286 4.340 -0.001 0.000 0.204 357 L C 1.118 177.677 176.870 -0.519 0.000 1.076 357 L CA 2.786 56.880 54.840 -1.244 0.000 0.753 357 L CB -0.852 40.320 42.059 -1.479 0.000 0.910 357 L HN 0.068 nan 8.230 nan 0.000 0.439 358 D N -3.300 116.851 120.400 -0.415 0.000 2.602 358 D HA 0.141 4.781 4.640 -0.001 0.000 0.265 358 D C 0.035 176.205 176.300 -0.217 0.000 1.454 358 D CA -0.305 53.519 54.000 -0.293 0.000 0.795 358 D CB -0.658 39.975 40.800 -0.279 0.000 1.140 358 D HN 0.418 nan 8.370 nan 0.000 0.486 359 H N -0.280 118.637 119.070 -0.255 0.000 2.679 359 H HA 0.629 5.184 4.556 -0.001 0.000 0.367 359 H C 1.261 176.506 175.328 -0.137 0.000 1.162 359 H CA 0.828 56.760 56.048 -0.193 0.000 1.181 359 H CB 1.646 31.314 29.762 -0.157 0.000 1.693 359 H HN 0.119 nan 8.280 nan 0.000 0.538 360 G N 2.784 110.909 108.800 -1.124 0.000 2.565 360 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.295 360 G HA3 -0.388 3.572 3.960 -0.001 0.000 0.295 360 G C 1.043 175.746 174.900 -0.328 0.000 1.165 360 G CA 0.682 45.343 45.100 -0.733 0.000 0.977 360 G HN 0.704 nan 8.290 nan 0.000 0.546 361 E N 1.080 121.170 120.200 -0.184 0.000 2.338 361 E HA 0.171 4.521 4.350 -0.001 0.000 0.197 361 E C 2.618 179.192 176.600 -0.043 0.000 1.007 361 E CA 0.897 57.253 56.400 -0.073 0.000 0.849 361 E CB -0.167 29.524 29.700 -0.015 0.000 0.774 361 E HN 0.676 nan 8.360 nan 0.000 0.506 362 A N 0.569 123.333 122.820 -0.093 0.000 2.275 362 A HA 0.390 4.710 4.320 -0.001 0.000 0.212 362 A C 0.834 178.262 177.584 -0.260 0.000 1.201 362 A CA 0.741 52.742 52.037 -0.060 0.000 0.843 362 A CB 0.454 19.447 19.000 -0.011 0.000 0.873 362 A HN 0.273 nan 8.150 nan 0.000 0.492 363 G N -1.147 107.330 108.800 -0.539 0.000 2.333 363 G HA2 0.331 4.291 3.960 -0.001 0.000 0.288 363 G HA3 0.331 4.291 3.960 -0.001 0.000 0.288 363 G C -2.807 171.632 174.900 -0.767 0.000 1.286 363 G CA 0.221 44.611 45.100 -1.182 0.000 0.865 363 G HN -0.160 nan 8.290 nan 0.000 0.506 364 P HA 0.231 nan 4.420 nan 0.000 0.257 364 P C 0.564 177.783 177.300 -0.136 0.000 1.241 364 P CA 0.106 63.042 63.100 -0.274 0.000 0.816 364 P CB 0.150 31.768 31.700 -0.136 0.000 1.150 365 c N 1.588 120.112 118.600 -0.126 0.000 2.632 365 c HA 0.555 5.124 4.570 -0.001 0.000 0.415 365 c C 1.553 175.698 174.090 0.090 0.000 1.332 365 c CA -0.614 55.691 56.329 -0.041 0.000 1.874 365 c CB -0.527 41.937 42.510 -0.076 0.000 2.596 365 c HN 0.306 nan 8.230 nan 0.000 0.590 366 A N 3.908 126.749 122.820 0.036 0.000 2.310 366 A HA 0.330 4.649 4.320 -0.001 0.000 0.260 366 A C 0.424 177.957 177.584 -0.085 0.000 1.112 366 A CA -0.130 51.940 52.037 0.056 0.000 0.804 366 A CB 0.238 19.236 19.000 -0.003 0.000 1.081 366 A HN 0.819 nan 8.150 nan 0.000 0.499 367 K N -0.179 120.150 120.400 -0.117 0.000 2.368 367 K HA 0.324 4.644 4.320 -0.001 0.000 0.282 367 K C 1.120 177.600 176.600 -0.200 0.000 1.035 367 K CA 1.299 57.400 56.287 -0.309 0.000 0.973 367 K CB 0.374 32.773 32.500 -0.167 0.000 0.957 367 K HN 1.541 nan 8.250 nan 0.000 0.474 368 G N 3.255 111.920 108.800 -0.226 0.000 2.176 368 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.253 368 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.253 368 G C 0.867 175.677 174.900 -0.149 0.000 0.979 368 G CA 0.599 45.602 45.100 -0.163 0.000 0.641 368 G HN 0.737 nan 8.290 nan 0.000 0.530 369 E N 0.133 120.242 120.200 -0.152 0.000 2.204 369 E HA 0.080 4.430 4.350 -0.001 0.000 0.194 369 E C 2.377 178.899 176.600 -0.130 0.000 0.989 369 E CA 0.960 57.288 56.400 -0.121 0.000 0.824 369 E CB -0.386 29.254 29.700 -0.100 0.000 0.756 369 E HN 0.531 nan 8.360 nan 0.000 0.477 370 G N 0.077 108.779 108.800 -0.162 0.000 3.141 370 G HA2 0.270 4.230 3.960 -0.001 0.000 0.218 370 G HA3 0.270 4.230 3.960 -0.001 0.000 0.218 370 G C 0.220 175.009 174.900 -0.186 0.000 1.170 370 G CA 0.231 45.231 45.100 -0.167 0.000 0.769 370 G HN 0.266 nan 8.290 nan 0.000 0.546 371 A N 1.073 123.777 122.820 -0.193 0.000 2.477 371 A HA 0.524 4.843 4.320 -0.001 0.000 0.246 371 A C -0.544 176.846 177.584 -0.324 0.000 1.078 371 A CA -0.896 50.996 52.037 -0.241 0.000 0.770 371 A CB 0.832 19.712 19.000 -0.201 0.000 1.011 371 A HN 0.084 nan 8.150 nan 0.000 0.494 372 P HA -0.262 nan 4.420 nan 0.000 0.218 372 P C 1.669 178.645 177.300 -0.539 0.000 1.154 372 P CA 2.406 64.930 63.100 -0.960 0.000 0.872 372 P CB -0.027 30.622 31.700 -1.752 0.000 0.790 373 S N -2.034 113.454 115.700 -0.353 0.000 2.447 373 S HA -0.088 4.381 4.470 -0.001 0.000 0.233 373 S C 1.717 176.233 174.600 -0.140 0.000 1.006 373 S CA 0.993 59.073 58.200 -0.201 0.000 0.957 373 S CB -0.971 62.138 63.200 -0.152 0.000 0.773 373 S HN 0.126 nan 8.310 nan 0.000 0.507 374 N N 1.433 120.044 118.700 -0.148 0.000 2.402 374 N HA 0.279 5.019 4.740 -0.001 0.000 0.174 374 N C 1.625 177.087 175.510 -0.079 0.000 1.027 374 N CA 0.666 53.654 53.050 -0.102 0.000 0.891 374 N CB -0.309 38.117 38.487 -0.101 0.000 1.016 374 N HN 0.406 nan 8.380 nan 0.000 0.439 375 I N 1.382 121.901 120.570 -0.085 0.000 2.163 375 I HA -0.236 3.933 4.170 -0.001 0.000 0.243 375 I C 2.277 178.413 176.117 0.031 0.000 1.085 375 I CA 1.085 62.383 61.300 -0.004 0.000 1.347 375 I CB -0.390 37.667 38.000 0.094 0.000 1.044 375 I HN -0.021 nan 8.210 nan 0.000 0.408 376 V N -1.359 118.579 119.914 0.041 0.000 2.867 376 V HA -0.234 3.885 4.120 -0.001 0.000 0.260 376 V C 1.977 178.042 176.094 -0.049 0.000 1.099 376 V CA 1.433 63.740 62.300 0.011 0.000 1.122 376 V CB -0.897 30.944 31.823 0.030 0.000 0.708 376 V HN 0.505 nan 8.190 nan 0.000 0.490 377 Q N 0.105 119.879 119.800 -0.044 0.000 2.245 377 Q HA 0.020 4.360 4.340 -0.001 0.000 0.201 377 Q C 2.335 178.315 176.000 -0.034 0.000 0.955 377 Q CA 1.545 57.322 55.803 -0.043 0.000 0.870 377 Q CB 0.018 28.731 28.738 -0.042 0.000 0.945 377 Q HN 0.671 nan 8.270 nan 0.000 0.461 378 V N 0.251 120.148 119.914 -0.028 0.000 2.446 378 V HA -0.065 4.054 4.120 -0.001 0.000 0.244 378 V C 0.491 176.578 176.094 -0.012 0.000 1.039 378 V CA 1.022 63.311 62.300 -0.018 0.000 1.045 378 V CB 0.223 32.035 31.823 -0.019 0.000 0.681 378 V HN 0.228 nan 8.190 nan 0.000 0.459 379 E N 0.003 120.195 120.200 -0.014 0.000 2.448 379 E HA 0.266 4.615 4.350 -0.001 0.000 0.288 379 E C -2.292 174.268 176.600 -0.067 0.000 0.936 379 E CA -1.724 54.669 56.400 -0.013 0.000 0.809 379 E CB 1.825 31.538 29.700 0.022 0.000 1.408 379 E HN 0.043 nan 8.360 nan 0.000 0.393 380 P HA 0.004 nan 4.420 nan 0.000 0.221 380 P C -0.243 176.532 177.300 -0.876 0.000 1.150 380 P CA 0.800 63.579 63.100 -0.535 0.000 0.800 380 P CB 0.049 31.350 31.700 -0.666 0.000 0.787 381 F N 0.103 120.086 119.950 0.055 0.000 2.622 381 F HA 0.417 4.943 4.527 -0.001 0.000 0.338 381 F C -2.482 173.344 175.800 0.042 0.000 1.334 381 F CA -3.029 54.995 58.000 0.040 0.000 1.179 381 F CB 0.412 39.422 39.000 0.018 0.000 1.471 381 F HN -0.245 nan 8.300 nan 0.000 0.576 382 P HA 0.096 nan 4.420 nan 0.000 0.265 382 P C -0.348 177.017 177.300 0.109 0.000 1.193 382 P CA 0.364 63.524 63.100 0.100 0.000 0.765 382 P CB 0.670 32.402 31.700 0.052 0.000 0.823 383 E N 0.754 120.996 120.200 0.070 0.000 2.437 383 E HA 0.710 5.060 4.350 -0.001 0.000 0.280 383 E C -1.881 174.722 176.600 0.005 0.000 1.044 383 E CA -1.177 55.251 56.400 0.047 0.000 0.826 383 E CB 1.600 31.330 29.700 0.050 0.000 1.358 383 E HN 0.174 nan 8.360 nan 0.000 0.459 384 V N 0.261 120.144 119.914 -0.053 0.000 2.971 384 V HA 0.660 4.779 4.120 -0.001 0.000 0.309 384 V C -1.612 174.332 176.094 -0.251 0.000 1.130 384 V CA -0.123 62.084 62.300 -0.154 0.000 0.964 384 V CB 2.489 34.169 31.823 -0.237 0.000 1.029 384 V HN 0.876 nan 8.190 nan 0.000 0.427 385 T N 5.822 120.213 114.554 -0.273 0.000 2.841 385 T HA 0.624 4.973 4.350 -0.001 0.000 0.285 385 T C -1.642 172.914 174.700 -0.239 0.000 0.991 385 T CA -0.069 61.903 62.100 -0.214 0.000 0.966 385 T CB 0.974 69.796 68.868 -0.077 0.000 0.962 385 T HN 0.504 nan 8.240 nan 0.000 0.438 386 Y N 1.757 122.062 120.300 0.007 0.000 2.331 386 Y HA 0.600 5.150 4.550 -0.001 0.000 0.338 386 Y C 0.883 176.807 175.900 0.039 0.000 0.992 386 Y CA -0.822 57.280 58.100 0.004 0.000 1.121 386 Y CB 1.549 39.959 38.460 -0.084 0.000 1.184 386 Y HN 0.517 nan 8.280 nan 0.000 0.469 387 T N 3.148 117.842 114.554 0.233 0.000 2.906 387 T HA 0.290 4.639 4.350 -0.001 0.000 0.295 387 T C -0.639 174.170 174.700 0.183 0.000 1.061 387 T CA -1.214 60.984 62.100 0.164 0.000 1.000 387 T CB 1.066 69.995 68.868 0.102 0.000 1.103 387 T HN 0.602 nan 8.240 nan 0.000 0.486 388 N N 1.027 119.850 118.700 0.205 0.000 2.714 388 N HA -0.128 4.612 4.740 -0.001 0.000 0.253 388 N C -0.858 174.805 175.510 0.254 0.000 1.024 388 N CA 0.076 53.299 53.050 0.289 0.000 0.726 388 N CB -1.224 37.341 38.487 0.129 0.000 0.908 388 N HN 0.371 nan 8.380 nan 0.000 0.542 389 L N 0.842 122.204 121.223 0.232 0.000 2.584 389 L HA 0.042 4.382 4.340 -0.001 0.000 0.272 389 L C 1.340 178.325 176.870 0.190 0.000 1.195 389 L CA 0.987 55.935 54.840 0.180 0.000 0.920 389 L CB -0.030 42.194 42.059 0.274 0.000 1.173 389 L HN 0.297 nan 8.230 nan 0.000 0.489 390 R N 3.362 123.874 120.500 0.019 0.000 2.668 390 R HA 0.781 5.120 4.340 -0.001 0.000 0.272 390 R C -1.785 174.554 176.300 0.065 0.000 1.019 390 R CA -1.079 55.031 56.100 0.017 0.000 0.894 390 R CB 1.397 31.700 30.300 0.004 0.000 1.228 390 R HN 0.582 nan 8.270 nan 0.000 0.460 391 W N 0.038 121.278 121.300 -0.100 0.000 3.146 391 W HA 0.775 5.436 4.660 0.003 0.000 0.319 391 W C -0.649 175.904 176.519 0.056 0.000 1.258 391 W CA -0.337 57.004 57.345 -0.006 0.000 1.189 391 W CB 0.972 30.478 29.460 0.077 0.000 1.412 391 W HN 1.053 nan 8.180 nan 0.000 0.567 392 G N 0.099 109.096 108.800 0.329 0.000 2.491 392 G HA2 0.118 4.078 3.960 -0.001 0.000 0.183 392 G HA3 0.118 4.078 3.960 -0.001 0.000 0.183 392 G C -1.157 174.033 174.900 0.483 0.000 1.221 392 G CA -0.980 44.276 45.100 0.260 0.000 0.996 392 G HN 0.731 nan 8.290 nan 0.000 0.474 393 E N 0.745 121.179 120.200 0.391 0.000 2.442 393 E HA 0.206 4.556 4.350 -0.001 0.000 0.262 393 E C 0.368 177.124 176.600 0.259 0.000 1.004 393 E CA -0.273 56.347 56.400 0.366 0.000 0.928 393 E CB 0.806 30.643 29.700 0.229 0.000 0.937 393 E HN 0.276 nan 8.360 nan 0.000 0.446 394 I N 2.215 122.905 120.570 0.201 0.000 2.826 394 I HA -0.137 4.032 4.170 -0.001 0.000 0.295 394 I C 1.627 177.851 176.117 0.177 0.000 1.213 394 I CA 1.432 62.849 61.300 0.194 0.000 1.436 394 I CB -0.594 37.480 38.000 0.123 0.000 1.348 394 I HN 0.972 nan 8.210 nan 0.000 0.570 395 G N 4.748 113.697 108.800 0.247 0.000 2.176 395 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.253 395 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.253 395 G C 0.725 175.559 174.900 -0.109 0.000 0.979 395 G CA 0.594 45.759 45.100 0.108 0.000 0.641 395 G HN 0.790 nan 8.290 nan 0.000 0.530 396 S N -0.589 115.101 115.700 -0.016 0.000 2.539 396 S HA 0.307 4.777 4.470 -0.001 0.000 0.221 396 S C 1.663 176.218 174.600 -0.076 0.000 0.987 396 S CA 1.265 59.419 58.200 -0.077 0.000 0.929 396 S CB 0.278 63.479 63.200 0.001 0.000 0.832 396 S HN 1.206 nan 8.310 nan 0.000 0.492 397 T N -1.012 113.550 114.554 0.014 0.000 3.069 397 T HA 0.359 4.709 4.350 -0.001 0.000 0.252 397 T C 0.081 174.829 174.700 0.081 0.000 1.053 397 T CA -0.359 61.770 62.100 0.048 0.000 0.964 397 T CB -0.632 68.312 68.868 0.127 0.000 1.005 397 T HN 0.634 nan 8.240 nan 0.000 0.532 398 Y N 0.006 120.301 120.300 -0.009 0.000 2.615 398 Y HA 0.742 5.292 4.550 0.000 0.000 0.341 398 Y C -1.022 174.891 175.900 0.022 0.000 1.089 398 Y CA -1.718 56.382 58.100 0.001 0.000 1.049 398 Y CB 1.231 39.713 38.460 0.037 0.000 1.296 398 Y HN 0.253 nan 8.280 nan 0.000 0.470 399 Q N 0.843 120.707 119.800 0.106 0.000 2.416 399 Q HA 0.591 4.930 4.340 -0.001 0.000 0.281 399 Q C -1.810 174.271 176.000 0.135 0.000 1.067 399 Q CA -0.954 54.865 55.803 0.026 0.000 0.809 399 Q CB 3.105 31.820 28.738 -0.039 0.000 1.418 399 Q HN 0.822 nan 8.270 nan 0.000 0.411 400 E N 2.179 122.443 120.200 0.107 0.000 2.212 400 E HA 0.516 4.866 4.350 -0.001 0.000 0.268 400 E C -1.541 175.095 176.600 0.060 0.000 0.902 400 E CA -0.797 55.670 56.400 0.111 0.000 0.779 400 E CB 1.398 31.179 29.700 0.135 0.000 1.172 400 E HN 0.508 nan 8.360 nan 0.000 0.409 401 L N 3.761 125.017 121.223 0.056 0.000 2.325 401 L HA 0.460 4.800 4.340 -0.001 0.000 0.279 401 L C -0.135 176.756 176.870 0.034 0.000 1.054 401 L CA 0.117 54.979 54.840 0.037 0.000 0.804 401 L CB 1.078 43.159 42.059 0.037 0.000 1.200 401 L HN 0.861 nan 8.230 nan 0.000 0.436 402 Q N 0.000 119.815 119.800 0.024 0.000 2.315 402 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 402 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 402 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 402 Q HN 0.000 nan 8.270 nan 0.000 0.481