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 3i1f_1_B DATA FIRST_RESID 2 DATA SEQUENCE AWPKVQPEVN IGVVGHVDHG KTTLVQAITG IWTSKHSEEL KRGMTIKLGY DATA SEQUENCE AETNIGVcES CKKPEAYVTE PScKSCGSDD EPKFLRRISF IDAPGHEVLM DATA SEQUENCE ATMLSGAALM DGAILVVAAN EPFPQPQTRE HFVALGIIGV KNLIIVQNKV DATA SEQUENCE DVVSKEEALS QYRQIKQFTK GTWAENVPII PVSALHKINI DSLIEGIEEY DATA SEQUENCE IKTPYRDLSQ KPVMLVIRSF DVNKPGTQFN ELKGGVIGGS IIQGLFKVDQ DATA SEQUENCE EIKVLPGLRV EKQGKVSYEP IFTKISSIRF GDEEFKEAKP GGLVAIGTYL DATA SEQUENCE DPSLTKADNL LGSIITLADA EVPVLWNIRI KYNLLERVVG AKEMLKVDPI DATA SEQUENCE RAKETLMLSV GSSTTLGIVT SVKKDEIEVE LRRPVAVWSN NIRTVISRQI DATA SEQUENCE AGRWRMIGWG LVEI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.649 177.584 0.109 0.000 1.274 2 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 2 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 3 W N 0.871 122.134 121.300 -0.062 0.000 2.237 3 W HA 0.585 5.245 4.660 -0.001 0.000 0.335 3 W C -2.185 174.200 176.519 -0.225 0.000 1.230 3 W CA -1.631 55.619 57.345 -0.158 0.000 1.253 3 W CB -0.599 28.773 29.460 -0.146 0.000 1.129 3 W HN 0.439 nan 8.180 nan 0.000 0.590 4 P HA 0.155 nan 4.420 nan 0.000 0.275 4 P C -0.149 177.057 177.300 -0.156 0.000 1.228 4 P CA -0.389 62.605 63.100 -0.177 0.000 0.786 4 P CB 0.533 32.071 31.700 -0.270 0.000 0.927 5 K N 0.786 121.171 120.400 -0.025 0.000 3.100 5 K HA 0.245 4.565 4.320 -0.001 0.000 0.256 5 K C 0.420 177.149 176.600 0.214 0.000 1.146 5 K CA -0.546 55.778 56.287 0.061 0.000 1.233 5 K CB -0.807 31.720 32.500 0.045 0.000 1.226 5 K HN 0.254 nan 8.250 nan 0.000 0.442 6 V N -1.159 118.785 119.914 0.050 0.000 3.611 6 V HA 0.010 4.129 4.120 -0.001 0.000 0.296 6 V C 0.356 176.381 176.094 -0.115 0.000 1.091 6 V CA -0.696 61.615 62.300 0.018 0.000 1.103 6 V CB 0.384 32.153 31.823 -0.091 0.000 1.157 6 V HN 0.642 nan 8.190 nan 0.000 0.471 7 Q N 0.481 120.015 119.800 -0.442 0.000 2.260 7 Q HA 0.517 4.857 4.340 -0.001 0.000 0.238 7 Q C -2.678 173.030 176.000 -0.487 0.000 0.948 7 Q CA -2.018 53.310 55.803 -0.791 0.000 0.895 7 Q CB 0.625 28.739 28.738 -1.040 0.000 1.218 7 Q HN 0.563 nan 8.270 nan 0.000 0.470 8 P HA -0.017 nan 4.420 nan 0.000 0.258 8 P C -0.662 176.508 177.300 -0.217 0.000 1.214 8 P CA 0.330 63.262 63.100 -0.281 0.000 0.872 8 P CB 0.463 32.036 31.700 -0.212 0.000 0.890 9 E N 1.217 121.327 120.200 -0.150 0.000 2.209 9 E HA -0.082 4.268 4.350 -0.001 0.000 0.196 9 E C 0.605 177.143 176.600 -0.103 0.000 0.993 9 E CA 1.084 57.413 56.400 -0.118 0.000 0.819 9 E CB 0.047 29.689 29.700 -0.097 0.000 0.745 9 E HN 0.233 nan 8.360 nan 0.000 0.477 10 V N -0.515 119.330 119.914 -0.115 0.000 3.181 10 V HA 0.310 4.430 4.120 -0.001 0.000 0.308 10 V C -1.049 174.978 176.094 -0.111 0.000 1.214 10 V CA -1.146 61.092 62.300 -0.103 0.000 1.053 10 V CB 2.415 34.167 31.823 -0.118 0.000 1.069 10 V HN -0.035 nan 8.190 nan 0.000 0.441 11 N N 2.075 120.722 118.700 -0.089 0.000 2.399 11 N HA 0.629 5.368 4.740 -0.001 0.000 0.284 11 N C -1.308 174.133 175.510 -0.116 0.000 1.025 11 N CA -0.654 52.347 53.050 -0.081 0.000 0.885 11 N CB 1.733 40.227 38.487 0.011 0.000 1.339 11 N HN 0.578 nan 8.380 nan 0.000 0.487 12 I N -0.232 120.205 120.570 -0.221 0.000 2.362 12 I HA 0.507 4.676 4.170 -0.001 0.000 0.289 12 I C 0.523 176.644 176.117 0.006 0.000 0.994 12 I CA -0.847 60.359 61.300 -0.157 0.000 1.158 12 I CB 0.805 38.628 38.000 -0.295 0.000 1.315 12 I HN 0.433 nan 8.210 nan 0.000 0.451 13 G N 5.643 114.468 108.800 0.042 0.000 2.338 13 G HA2 0.448 4.407 3.960 -0.001 0.000 0.295 13 G HA3 0.448 4.407 3.960 -0.001 0.000 0.295 13 G C -0.192 174.749 174.900 0.069 0.000 1.132 13 G CA -0.345 44.794 45.100 0.065 0.000 0.922 13 G HN 0.498 nan 8.290 nan 0.000 0.427 14 V N 4.508 124.475 119.914 0.088 0.000 2.267 14 V HA 0.089 4.209 4.120 -0.001 0.000 0.254 14 V C 0.710 176.759 176.094 -0.076 0.000 1.144 14 V CA -0.663 61.641 62.300 0.006 0.000 0.992 14 V CB 0.700 32.500 31.823 -0.038 0.000 1.199 14 V HN 0.534 nan 8.190 nan 0.000 0.493 15 V N 5.387 125.221 119.914 -0.133 0.000 2.508 15 V HA 0.873 4.992 4.120 -0.001 0.000 0.281 15 V C 0.529 176.429 176.094 -0.323 0.000 1.041 15 V CA 1.032 63.157 62.300 -0.292 0.000 1.016 15 V CB 0.561 32.131 31.823 -0.423 0.000 0.984 15 V HN 1.010 nan 8.190 nan 0.000 0.478 16 G N 4.731 113.316 108.800 -0.357 0.000 2.384 16 G HA2 0.422 4.382 3.960 -0.001 0.000 0.300 16 G HA3 0.422 4.382 3.960 -0.001 0.000 0.300 16 G C -1.270 173.484 174.900 -0.244 0.000 1.582 16 G CA -0.175 44.682 45.100 -0.405 0.000 0.875 16 G HN 1.452 nan 8.290 nan 0.000 0.628 17 H N -0.800 118.070 119.070 -0.333 0.000 3.463 17 H HA 0.774 5.330 4.556 -0.000 0.000 0.213 17 H C 0.628 176.033 175.328 0.128 0.000 1.629 17 H CA -0.450 55.591 56.048 -0.011 0.000 1.681 17 H CB 0.313 30.098 29.762 0.038 0.000 1.239 17 H HN 0.914 nan 8.280 nan 0.000 0.948 18 V N 1.592 121.812 119.914 0.510 0.000 2.617 18 V HA 0.028 4.148 4.120 -0.001 0.000 0.304 18 V C -0.285 175.937 176.094 0.213 0.000 1.040 18 V CA 1.028 63.534 62.300 0.342 0.000 1.149 18 V CB -0.898 31.136 31.823 0.351 0.000 0.914 18 V HN 0.946 nan 8.190 nan 0.000 0.487 19 D N 3.371 123.822 120.400 0.085 0.000 3.076 19 D HA -0.215 4.425 4.640 -0.001 0.000 0.218 19 D C 0.548 176.794 176.300 -0.090 0.000 1.156 19 D CA 1.650 55.653 54.000 0.005 0.000 0.921 19 D CB -1.593 39.228 40.800 0.035 0.000 1.113 19 D HN 0.958 nan 8.370 nan 0.000 0.418 20 H N -0.331 118.605 119.070 -0.223 0.000 2.524 20 H HA 0.393 4.948 4.556 -0.001 0.000 0.280 20 H C 1.729 176.938 175.328 -0.200 0.000 1.018 20 H CA 0.917 56.808 56.048 -0.262 0.000 1.165 20 H CB 0.039 29.591 29.762 -0.351 0.000 1.411 20 H HN 0.288 nan 8.280 nan 0.000 0.569 21 G N 1.091 109.819 108.800 -0.119 0.000 2.361 21 G HA2 -0.447 3.513 3.960 -0.001 0.000 0.294 21 G HA3 -0.447 3.513 3.960 -0.001 0.000 0.294 21 G C 1.149 175.924 174.900 -0.208 0.000 1.004 21 G CA 1.180 46.182 45.100 -0.164 0.000 0.870 21 G HN 0.444 nan 8.290 nan 0.000 0.510 22 K N -0.668 119.602 120.400 -0.217 0.000 1.980 22 K HA 0.057 4.377 4.320 -0.001 0.000 0.208 22 K C 2.588 178.865 176.600 -0.538 0.000 1.043 22 K CA 1.636 57.739 56.287 -0.307 0.000 0.938 22 K CB -0.851 31.497 32.500 -0.253 0.000 0.724 22 K HN 0.178 nan 8.250 nan 0.000 0.438 23 T N 0.953 115.101 114.554 -0.676 0.000 2.685 23 T HA -0.178 4.172 4.350 -0.001 0.000 0.268 23 T C 1.848 176.108 174.700 -0.734 0.000 1.034 23 T CA 2.158 63.573 62.100 -1.142 0.000 1.149 23 T CB -0.569 67.826 68.868 -0.789 0.000 0.860 23 T HN 0.366 nan 8.240 nan 0.000 0.449 24 T N 1.614 115.916 114.554 -0.420 0.000 2.942 24 T HA 0.184 4.534 4.350 -0.001 0.000 0.265 24 T C 1.908 176.448 174.700 -0.268 0.000 1.062 24 T CA 0.405 62.340 62.100 -0.275 0.000 1.139 24 T CB -0.219 68.529 68.868 -0.200 0.000 0.883 24 T HN 0.219 nan 8.240 nan 0.000 0.468 25 L N 1.172 122.211 121.223 -0.306 0.000 2.027 25 L HA -0.077 4.262 4.340 -0.001 0.000 0.206 25 L C 2.453 179.094 176.870 -0.382 0.000 1.074 25 L CA 1.092 55.758 54.840 -0.291 0.000 0.745 25 L CB -0.328 41.569 42.059 -0.270 0.000 0.898 25 L HN 0.095 nan 8.230 nan 0.000 0.433 26 V N -0.268 119.341 119.914 -0.507 0.000 2.252 26 V HA -0.354 3.765 4.120 -0.001 0.000 0.249 26 V C 2.524 178.418 176.094 -0.334 0.000 1.056 26 V CA 1.903 63.835 62.300 -0.614 0.000 1.022 26 V CB -0.821 30.683 31.823 -0.532 0.000 0.641 26 V HN 0.531 nan 8.190 nan 0.000 0.445 27 Q N -0.311 119.358 119.800 -0.218 0.000 2.133 27 Q HA -0.296 4.043 4.340 -0.001 0.000 0.208 27 Q C 2.436 178.384 176.000 -0.087 0.000 0.991 27 Q CA 2.199 57.957 55.803 -0.075 0.000 0.867 27 Q CB -0.482 28.219 28.738 -0.061 0.000 0.911 27 Q HN 0.706 nan 8.270 nan 0.000 0.417 28 A N 0.217 122.954 122.820 -0.139 0.000 1.972 28 A HA -0.147 4.172 4.320 -0.001 0.000 0.219 28 A C 1.927 179.464 177.584 -0.077 0.000 1.169 28 A CA 1.226 53.202 52.037 -0.101 0.000 0.635 28 A CB -0.347 18.581 19.000 -0.120 0.000 0.810 28 A HN 0.338 nan 8.150 nan 0.000 0.446 29 I N -1.002 119.494 120.570 -0.122 0.000 2.810 29 I HA -0.073 4.096 4.170 -0.001 0.000 0.262 29 I C 2.530 178.653 176.117 0.010 0.000 1.131 29 I CA 1.422 62.687 61.300 -0.059 0.000 1.453 29 I CB -0.202 37.735 38.000 -0.104 0.000 1.161 29 I HN 0.415 nan 8.210 nan 0.000 0.444 30 T N -2.116 112.429 114.554 -0.014 0.000 3.054 30 T HA 0.225 4.575 4.350 -0.001 0.000 0.259 30 T C 1.760 176.499 174.700 0.066 0.000 1.092 30 T CA 0.695 62.834 62.100 0.064 0.000 1.121 30 T CB 0.337 69.255 68.868 0.083 0.000 0.912 30 T HN 0.488 nan 8.240 nan 0.000 0.489 31 G N 2.083 110.907 108.800 0.040 0.000 2.205 31 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.261 31 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.261 31 G C 0.112 175.050 174.900 0.063 0.000 0.980 31 G CA 0.392 45.520 45.100 0.046 0.000 0.632 31 G HN 1.146 nan 8.290 nan 0.000 0.533 32 I N -5.225 115.399 120.570 0.091 0.000 2.918 32 I HA 0.833 5.002 4.170 -0.001 0.000 0.301 32 I C -0.710 175.544 176.117 0.229 0.000 1.312 32 I CA -1.604 59.772 61.300 0.126 0.000 1.007 32 I CB 2.097 40.152 38.000 0.092 0.000 1.281 32 I HN 0.194 nan 8.210 nan 0.000 0.440 33 W N 2.898 124.201 121.300 0.004 0.000 3.025 33 W HA 0.560 5.219 4.660 -0.001 0.000 0.343 33 W C -2.007 174.531 176.519 0.031 0.000 1.246 33 W CA -0.733 56.615 57.345 0.006 0.000 1.178 33 W CB 2.163 31.611 29.460 -0.020 0.000 1.463 33 W HN 0.717 nan 8.180 nan 0.000 0.578 34 T N 1.916 115.584 114.554 -1.476 0.000 2.791 34 T HA 0.503 4.853 4.350 -0.001 0.000 0.288 34 T C -0.308 173.825 174.700 -0.945 0.000 0.999 34 T CA 0.058 61.555 62.100 -1.005 0.000 0.952 34 T CB 1.199 69.624 68.868 -0.739 0.000 0.938 34 T HN 0.359 nan 8.240 nan 0.000 0.444 35 S N 3.317 118.835 115.700 -0.303 0.000 2.560 35 S HA 0.217 4.686 4.470 -0.001 0.000 0.281 35 S C 1.256 175.827 174.600 -0.049 0.000 1.075 35 S CA -0.465 57.707 58.200 -0.047 0.000 1.295 35 S CB 0.404 63.721 63.200 0.195 0.000 1.156 35 S HN 0.640 nan 8.310 nan 0.000 0.627 36 K N 0.851 121.213 120.400 -0.064 0.000 2.431 36 K HA 0.352 4.671 4.320 -0.001 0.000 0.213 36 K C -0.417 176.031 176.600 -0.254 0.000 1.258 36 K CA 0.655 56.883 56.287 -0.098 0.000 0.845 36 K CB -0.218 32.304 32.500 0.037 0.000 1.498 36 K HN 0.232 nan 8.250 nan 0.000 0.451 37 H N 0.937 119.967 119.070 -0.068 0.000 2.638 37 H HA 0.401 4.957 4.556 -0.001 0.000 0.317 37 H C -0.565 174.701 175.328 -0.104 0.000 1.006 37 H CA -0.227 55.778 56.048 -0.071 0.000 1.222 37 H CB 1.370 31.106 29.762 -0.043 0.000 1.419 37 H HN 0.007 nan 8.280 nan 0.000 0.489 38 S N 1.794 117.467 115.700 -0.043 0.000 2.624 38 S HA 0.065 4.534 4.470 -0.001 0.000 0.263 38 S C 0.138 174.725 174.600 -0.021 0.000 1.287 38 S CA -0.974 57.172 58.200 -0.090 0.000 0.990 38 S CB 0.539 63.667 63.200 -0.120 0.000 0.950 38 S HN 0.641 nan 8.310 nan 0.000 0.561 39 E N 2.050 122.243 120.200 -0.012 0.000 2.463 39 E HA -0.037 4.312 4.350 -0.001 0.000 0.248 39 E C -0.127 176.495 176.600 0.037 0.000 1.106 39 E CA 0.034 56.457 56.400 0.037 0.000 0.946 39 E CB 0.091 29.845 29.700 0.089 0.000 0.971 39 E HN 0.325 nan 8.360 nan 0.000 0.478 40 E N 2.526 122.745 120.200 0.033 0.000 2.604 40 E HA -0.157 4.192 4.350 -0.001 0.000 0.267 40 E C 1.157 177.776 176.600 0.032 0.000 0.970 40 E CA 0.678 57.093 56.400 0.025 0.000 0.956 40 E CB 0.430 30.143 29.700 0.023 0.000 0.939 40 E HN 0.553 nan 8.360 nan 0.000 0.465 41 L N 1.084 122.318 121.223 0.018 0.000 4.808 41 L HA -0.339 4.001 4.340 -0.001 0.000 0.396 41 L C 1.219 178.116 176.870 0.046 0.000 0.811 41 L CA 1.571 56.430 54.840 0.031 0.000 2.140 41 L CB -0.924 41.160 42.059 0.042 0.000 1.363 41 L HN 0.470 nan 8.230 nan 0.000 0.611 42 K N 1.049 121.474 120.400 0.042 0.000 2.469 42 K HA 0.167 4.487 4.320 -0.001 0.000 0.201 42 K C 0.325 176.908 176.600 -0.027 0.000 1.028 42 K CA -0.250 56.062 56.287 0.040 0.000 1.170 42 K CB 0.091 32.639 32.500 0.080 0.000 0.874 42 K HN 0.301 nan 8.250 nan 0.000 0.507 43 R N 0.678 121.133 120.500 -0.074 0.000 2.808 43 R HA -0.027 4.313 4.340 -0.001 0.000 0.248 43 R C 1.032 177.121 176.300 -0.351 0.000 1.539 43 R CA 0.010 56.002 56.100 -0.179 0.000 1.071 43 R CB -0.190 30.002 30.300 -0.180 0.000 1.172 43 R HN 0.242 nan 8.270 nan 0.000 0.579 44 G N 1.969 110.617 108.800 -0.253 0.000 2.663 44 G HA2 0.072 4.031 3.960 -0.001 0.000 0.200 44 G HA3 0.072 4.031 3.960 -0.001 0.000 0.200 44 G C 0.318 175.118 174.900 -0.167 0.000 1.114 44 G CA -0.356 44.583 45.100 -0.268 0.000 0.861 44 G HN 0.400 nan 8.290 nan 0.000 0.702 45 M N 1.465 120.985 119.600 -0.133 0.000 2.167 45 M HA 0.643 5.122 4.480 -0.001 0.000 0.333 45 M C 0.222 176.453 176.300 -0.114 0.000 1.030 45 M CA -0.513 54.729 55.300 -0.098 0.000 0.963 45 M CB 1.301 33.859 32.600 -0.070 0.000 1.589 45 M HN 0.035 nan 8.290 nan 0.000 0.431 46 T N 0.848 115.344 114.554 -0.096 0.000 0.586 46 T HA -0.198 4.152 4.350 -0.001 0.000 0.774 46 T C 0.934 175.610 174.700 -0.041 0.000 0.992 46 T CA 0.389 62.446 62.100 -0.071 0.000 4.077 46 T CB -0.816 67.999 68.868 -0.089 0.000 2.303 46 T HN 0.754 nan 8.240 nan 0.000 0.398 47 I N 2.047 122.602 120.570 -0.025 0.000 2.233 47 I HA -0.015 4.155 4.170 -0.001 0.000 0.243 47 I C 1.657 177.775 176.117 0.002 0.000 1.093 47 I CA 1.558 62.854 61.300 -0.007 0.000 1.380 47 I CB -1.267 36.732 38.000 -0.000 0.000 1.067 47 I HN 0.729 nan 8.210 nan 0.000 0.413 48 K N 2.648 123.048 120.400 0.000 0.000 2.543 48 K HA -0.047 4.273 4.320 -0.001 0.000 0.279 48 K C -0.353 176.266 176.600 0.031 0.000 1.001 48 K CA -0.139 56.153 56.287 0.008 0.000 1.088 48 K CB 0.172 32.669 32.500 -0.005 0.000 0.863 48 K HN -0.116 nan 8.250 nan 0.000 0.488 49 L N 3.041 124.301 121.223 0.060 0.000 2.499 49 L HA 0.043 4.382 4.340 -0.001 0.000 0.281 49 L C 1.409 178.384 176.870 0.176 0.000 1.234 49 L CA 1.151 56.060 54.840 0.114 0.000 0.839 49 L CB -0.186 41.948 42.059 0.124 0.000 1.104 49 L HN 0.914 nan 8.230 nan 0.000 0.500 50 G N 0.523 109.484 108.800 0.269 0.000 2.464 50 G HA2 0.100 4.059 3.960 -0.001 0.000 0.231 50 G HA3 0.100 4.059 3.960 -0.001 0.000 0.231 50 G C -1.113 174.059 174.900 0.454 0.000 1.267 50 G CA 0.128 45.446 45.100 0.364 0.000 0.863 50 G HN 0.578 nan 8.290 nan 0.000 0.559 51 Y N 0.134 120.484 120.300 0.084 0.000 2.571 51 Y HA 0.561 5.111 4.550 -0.001 0.000 0.341 51 Y C -0.362 175.657 175.900 0.199 0.000 1.076 51 Y CA -0.294 57.916 58.100 0.184 0.000 1.029 51 Y CB 2.203 40.717 38.460 0.089 0.000 1.308 51 Y HN 1.040 nan 8.280 nan 0.000 0.461 52 A N 3.917 126.469 122.820 -0.447 0.000 2.560 52 A HA 0.546 4.865 4.320 -0.001 0.000 0.300 52 A C -1.771 175.645 177.584 -0.280 0.000 1.062 52 A CA -0.879 51.054 52.037 -0.173 0.000 0.767 52 A CB 1.217 20.335 19.000 0.196 0.000 1.288 52 A HN 0.737 nan 8.150 nan 0.000 0.396 53 E N 0.184 120.298 120.200 -0.143 0.000 2.285 53 E HA 0.868 5.218 4.350 -0.001 0.000 0.254 53 E C -0.372 176.269 176.600 0.068 0.000 1.011 53 E CA -0.870 55.489 56.400 -0.068 0.000 0.873 53 E CB 2.032 31.730 29.700 -0.004 0.000 1.229 53 E HN 0.781 nan 8.360 nan 0.000 0.422 54 T N 0.120 114.718 114.554 0.074 0.000 3.247 54 T HA 0.184 4.534 4.350 -0.001 0.000 0.395 54 T C -1.934 172.841 174.700 0.125 0.000 1.772 54 T CA -0.824 61.354 62.100 0.130 0.000 1.117 54 T CB 0.488 69.457 68.868 0.170 0.000 1.626 54 T HN 0.482 nan 8.240 nan 0.000 0.481 55 N N 2.087 120.908 118.700 0.201 0.000 2.508 55 N HA 0.744 5.483 4.740 -0.001 0.000 0.285 55 N C -0.854 174.664 175.510 0.013 0.000 1.144 55 N CA -0.479 52.702 53.050 0.220 0.000 0.978 55 N CB 0.781 39.484 38.487 0.361 0.000 1.180 55 N HN 0.479 nan 8.380 nan 0.000 0.484 56 I N 0.119 120.474 120.570 -0.358 0.000 2.509 56 I HA 0.670 4.839 4.170 -0.001 0.000 0.293 56 I C 0.489 176.241 176.117 -0.609 0.000 1.020 56 I CA -0.265 60.822 61.300 -0.354 0.000 1.088 56 I CB 1.885 39.714 38.000 -0.285 0.000 1.267 56 I HN 0.583 nan 8.210 nan 0.000 0.430 57 G N 4.008 112.733 108.800 -0.126 0.000 2.690 57 G HA2 0.719 4.678 3.960 -0.001 0.000 0.291 57 G HA3 0.719 4.678 3.960 -0.001 0.000 0.291 57 G C -1.986 173.001 174.900 0.145 0.000 1.403 57 G CA -0.564 44.583 45.100 0.079 0.000 0.864 57 G HN 0.350 nan 8.290 nan 0.000 0.480 58 V N -0.458 119.500 119.914 0.073 0.000 2.680 58 V HA 0.437 4.556 4.120 -0.001 0.000 0.309 58 V C -0.225 175.853 176.094 -0.027 0.000 1.052 58 V CA -0.650 61.593 62.300 -0.094 0.000 0.908 58 V CB 1.857 33.535 31.823 -0.242 0.000 1.001 58 V HN 0.954 nan 8.190 nan 0.000 0.431 59 c N 3.781 122.333 118.600 -0.080 0.000 2.388 59 c HA 0.316 4.885 4.570 -0.001 0.000 0.362 59 c C 1.830 175.888 174.090 -0.052 0.000 1.266 59 c CA -0.646 55.662 56.329 -0.035 0.000 2.028 59 c CB 0.567 43.060 42.510 -0.028 0.000 2.440 59 c HN 1.012 nan 8.230 nan 0.000 0.547 60 E N 2.189 122.375 120.200 -0.022 0.000 2.028 60 E HA -0.134 4.215 4.350 -0.001 0.000 0.191 60 E C 1.839 178.425 176.600 -0.025 0.000 0.988 60 E CA 1.861 58.247 56.400 -0.022 0.000 0.799 60 E CB -0.934 28.762 29.700 -0.006 0.000 0.755 60 E HN 0.757 nan 8.360 nan 0.000 0.447 61 S N 0.950 116.639 115.700 -0.019 0.000 2.383 61 S HA -0.073 4.396 4.470 -0.001 0.000 0.227 61 S C 1.551 176.139 174.600 -0.020 0.000 1.026 61 S CA 0.515 58.706 58.200 -0.016 0.000 0.981 61 S CB -0.790 62.403 63.200 -0.012 0.000 0.818 61 S HN 0.250 nan 8.310 nan 0.000 0.472 62 C N 3.488 122.772 119.300 -0.027 0.000 2.676 62 C HA 0.441 4.901 4.460 -0.001 0.000 0.416 62 C C 0.672 175.638 174.990 -0.040 0.000 1.299 62 C CA -0.721 58.279 59.018 -0.030 0.000 2.048 62 C CB -0.096 27.624 27.740 -0.034 0.000 2.713 62 C HN 0.702 nan 8.230 nan 0.000 0.624 63 K N 3.691 124.077 120.400 -0.022 0.000 2.213 63 K HA 0.450 4.770 4.320 -0.001 0.000 0.270 63 K C -0.273 176.327 176.600 -0.000 0.000 1.002 63 K CA -0.441 55.837 56.287 -0.016 0.000 0.868 63 K CB 0.593 33.093 32.500 -0.001 0.000 1.093 63 K HN 0.651 nan 8.250 nan 0.000 0.454 64 K N 2.401 122.802 120.400 0.002 0.000 2.319 64 K HA 0.126 4.445 4.320 -0.001 0.000 0.265 64 K C -1.918 174.759 176.600 0.129 0.000 1.000 64 K CA -1.525 54.816 56.287 0.089 0.000 0.943 64 K CB 0.074 32.664 32.500 0.150 0.000 0.950 64 K HN 0.353 nan 8.250 nan 0.000 0.485 65 P HA -0.043 nan 4.420 nan 0.000 0.242 65 P C 0.285 177.754 177.300 0.283 0.000 1.197 65 P CA 0.462 63.759 63.100 0.328 0.000 0.765 65 P CB 0.173 31.974 31.700 0.167 0.000 0.936 66 E N 0.623 120.903 120.200 0.133 0.000 2.085 66 E HA -0.194 4.156 4.350 -0.001 0.000 0.194 66 E C 2.036 178.674 176.600 0.063 0.000 0.994 66 E CA 1.565 58.015 56.400 0.084 0.000 0.801 66 E CB -1.114 28.611 29.700 0.040 0.000 0.743 66 E HN 0.246 nan 8.360 nan 0.000 0.453 67 A N 1.475 124.281 122.820 -0.023 0.000 1.873 67 A HA -0.196 4.124 4.320 -0.001 0.000 0.218 67 A C 0.725 178.248 177.584 -0.102 0.000 1.193 67 A CA 1.079 53.035 52.037 -0.135 0.000 0.629 67 A CB -1.221 17.591 19.000 -0.312 0.000 0.826 67 A HN 0.238 nan 8.150 nan 0.000 0.447 68 Y N -0.662 119.665 120.300 0.045 0.000 2.721 68 Y HA 0.353 4.902 4.550 -0.001 0.000 0.329 68 Y C 0.059 176.007 175.900 0.079 0.000 1.211 68 Y CA 0.250 58.385 58.100 0.057 0.000 1.512 68 Y CB 0.146 38.627 38.460 0.034 0.000 1.249 68 Y HN 0.000 nan 8.280 nan 0.000 0.549 69 V N 2.187 122.254 119.914 0.255 0.000 2.817 69 V HA 0.094 4.213 4.120 -0.001 0.000 0.303 69 V C 0.383 176.661 176.094 0.306 0.000 1.151 69 V CA -0.737 61.696 62.300 0.223 0.000 0.929 69 V CB 2.366 34.283 31.823 0.157 0.000 1.030 69 V HN 0.847 nan 8.190 nan 0.000 0.427 70 T N 0.143 114.850 114.554 0.255 0.000 3.400 70 T HA 0.199 4.549 4.350 -0.001 0.000 0.254 70 T C 0.214 175.150 174.700 0.394 0.000 1.153 70 T CA 0.454 62.740 62.100 0.309 0.000 1.012 70 T CB -0.377 68.615 68.868 0.207 0.000 0.994 70 T HN 0.689 nan 8.240 nan 0.000 0.555 71 E N 1.139 121.525 120.200 0.310 0.000 2.288 71 E HA 0.373 4.722 4.350 -0.001 0.000 0.268 71 E C -2.692 173.716 176.600 -0.321 0.000 0.885 71 E CA -2.787 53.655 56.400 0.071 0.000 0.767 71 E CB 2.094 31.808 29.700 0.023 0.000 1.220 71 E HN -0.046 nan 8.360 nan 0.000 0.427 72 P HA 0.074 nan 4.420 nan 0.000 0.258 72 P C -0.988 175.951 177.300 -0.601 0.000 1.559 72 P CA 0.338 62.687 63.100 -1.252 0.000 0.855 72 P CB 0.236 31.347 31.700 -0.982 0.000 1.594 73 S N -1.583 113.919 115.700 -0.331 0.000 2.537 73 S HA 0.264 4.733 4.470 -0.001 0.000 0.271 73 S C 0.123 174.675 174.600 -0.079 0.000 1.148 73 S CA -0.412 57.684 58.200 -0.175 0.000 0.868 73 S CB 0.477 63.593 63.200 -0.139 0.000 1.115 73 S HN -0.003 nan 8.310 nan 0.000 0.461 74 c N 4.046 122.617 118.600 -0.048 0.000 2.693 74 c HA 0.209 4.778 4.570 -0.001 0.000 0.286 74 c C 2.150 176.230 174.090 -0.017 0.000 1.277 74 c CA -0.257 56.062 56.329 -0.017 0.000 1.705 74 c CB -1.665 40.840 42.510 -0.008 0.000 1.879 74 c HN 0.907 nan 8.230 nan 0.000 0.607 75 K N 0.658 121.042 120.400 -0.027 0.000 2.360 75 K HA -0.059 4.260 4.320 -0.001 0.000 0.201 75 K C 1.403 177.996 176.600 -0.012 0.000 1.046 75 K CA 1.331 57.605 56.287 -0.021 0.000 0.945 75 K CB -0.302 32.181 32.500 -0.028 0.000 0.750 75 K HN 0.285 nan 8.250 nan 0.000 0.464 76 S N 0.121 115.818 115.700 -0.006 0.000 2.547 76 S HA -0.076 4.393 4.470 -0.001 0.000 0.235 76 S C 0.864 175.467 174.600 0.005 0.000 0.980 76 S CA 0.761 58.963 58.200 0.004 0.000 0.941 76 S CB -0.176 63.033 63.200 0.015 0.000 0.763 76 S HN 0.535 nan 8.310 nan 0.000 0.532 77 C N 0.610 119.911 119.300 0.001 0.000 3.607 77 C HA 0.521 4.981 4.460 -0.001 0.000 0.304 77 C C 1.003 175.990 174.990 -0.004 0.000 2.634 77 C CA -0.004 59.014 59.018 0.000 0.000 1.594 77 C CB -0.605 27.137 27.740 0.003 0.000 3.304 77 C HN 0.621 nan 8.230 nan 0.000 0.392 78 G N 1.783 110.579 108.800 -0.007 0.000 2.215 78 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.198 78 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.198 78 G C -0.238 174.656 174.900 -0.011 0.000 1.047 78 G CA 0.447 45.542 45.100 -0.008 0.000 0.747 78 G HN 0.804 nan 8.290 nan 0.000 0.495 79 S N 0.320 116.011 115.700 -0.014 0.000 2.616 79 S HA 0.369 4.839 4.470 -0.001 0.000 0.276 79 S C 0.110 174.695 174.600 -0.025 0.000 1.159 79 S CA -0.246 57.944 58.200 -0.017 0.000 1.000 79 S CB 1.136 64.327 63.200 -0.015 0.000 1.117 79 S HN 0.461 nan 8.310 nan 0.000 0.464 80 D N 1.020 121.404 120.400 -0.026 0.000 2.346 80 D HA 0.008 4.647 4.640 -0.001 0.000 0.248 80 D C -0.129 176.146 176.300 -0.042 0.000 1.173 80 D CA -0.093 53.886 54.000 -0.035 0.000 0.878 80 D CB -0.411 40.371 40.800 -0.030 0.000 0.919 80 D HN 0.567 nan 8.370 nan 0.000 0.513 81 D N -0.767 119.610 120.400 -0.039 0.000 2.269 81 D HA 0.298 4.937 4.640 -0.001 0.000 0.244 81 D C -0.344 175.924 176.300 -0.053 0.000 0.992 81 D CA -0.864 53.112 54.000 -0.040 0.000 0.894 81 D CB 1.022 41.810 40.800 -0.021 0.000 1.248 81 D HN -0.080 nan 8.370 nan 0.000 0.468 82 E N 0.995 121.156 120.200 -0.065 0.000 2.338 82 E HA 0.259 4.609 4.350 -0.001 0.000 0.272 82 E C -2.038 174.560 176.600 -0.002 0.000 1.029 82 E CA -1.480 54.857 56.400 -0.104 0.000 0.872 82 E CB 0.520 30.125 29.700 -0.158 0.000 1.015 82 E HN 0.375 nan 8.360 nan 0.000 0.417 83 P HA 0.031 nan 4.420 nan 0.000 0.274 83 P C -1.092 176.443 177.300 0.392 0.000 1.256 83 P CA -0.498 62.715 63.100 0.188 0.000 0.795 83 P CB 0.425 32.269 31.700 0.241 0.000 1.038 84 K N 0.418 121.000 120.400 0.304 0.000 2.249 84 K HA 0.316 4.636 4.320 -0.001 0.000 0.280 84 K C -0.722 176.043 176.600 0.274 0.000 1.033 84 K CA -0.385 56.080 56.287 0.295 0.000 0.946 84 K CB 0.158 32.733 32.500 0.124 0.000 1.005 84 K HN 0.283 nan 8.250 nan 0.000 0.469 85 F N 5.608 125.540 119.950 -0.030 0.000 2.438 85 F HA 0.062 4.589 4.527 -0.001 0.000 0.360 85 F C 0.468 176.069 175.800 -0.332 0.000 1.118 85 F CA -0.759 56.869 58.000 -0.620 0.000 1.164 85 F CB 0.496 38.857 39.000 -1.065 0.000 1.131 85 F HN 0.537 nan 8.300 nan 0.000 0.527 86 L N 5.357 126.090 121.223 -0.817 0.000 2.068 86 L HA 0.107 4.447 4.340 -0.001 0.000 0.204 86 L C 0.766 177.135 176.870 -0.834 0.000 1.076 86 L CA 1.355 55.841 54.840 -0.590 0.000 0.753 86 L CB -0.899 40.959 42.059 -0.334 0.000 0.910 86 L HN 0.769 nan 8.230 nan 0.000 0.439 87 R N -1.451 118.235 120.500 -1.357 0.000 2.753 87 R HA 0.411 4.750 4.340 -0.001 0.000 0.272 87 R C -0.800 175.006 176.300 -0.823 0.000 1.034 87 R CA -0.798 54.721 56.100 -0.968 0.000 0.869 87 R CB 1.540 31.591 30.300 -0.416 0.000 1.264 87 R HN -0.102 nan 8.270 nan 0.000 0.481 88 R N 1.959 122.379 120.500 -0.133 0.000 2.598 88 R HA 0.688 5.028 4.340 -0.001 0.000 0.279 88 R C -0.174 176.060 176.300 -0.110 0.000 0.984 88 R CA -0.593 55.520 56.100 0.021 0.000 0.999 88 R CB 1.076 31.484 30.300 0.180 0.000 1.114 88 R HN 0.693 nan 8.270 nan 0.000 0.493 89 I N -1.698 118.794 120.570 -0.130 0.000 3.567 89 I HA 0.712 4.881 4.170 -0.001 0.000 0.302 89 I C -1.275 174.686 176.117 -0.259 0.000 1.158 89 I CA -1.053 60.110 61.300 -0.229 0.000 1.027 89 I CB 2.275 40.076 38.000 -0.332 0.000 1.363 89 I HN 0.759 nan 8.210 nan 0.000 0.480 90 S N -0.069 115.368 115.700 -0.438 0.000 2.558 90 S HA 0.654 5.124 4.470 -0.001 0.000 0.277 90 S C -1.520 172.731 174.600 -0.581 0.000 1.143 90 S CA -0.720 57.213 58.200 -0.445 0.000 0.865 90 S CB 1.039 64.129 63.200 -0.185 0.000 1.102 90 S HN 0.556 nan 8.310 nan 0.000 0.454 91 F N 0.769 120.582 119.950 -0.227 0.000 2.522 91 F HA 0.776 5.303 4.527 -0.001 0.000 0.324 91 F C -0.381 175.484 175.800 0.108 0.000 1.077 91 F CA -0.892 57.084 58.000 -0.039 0.000 0.944 91 F CB 1.722 40.706 39.000 -0.026 0.000 1.175 91 F HN 0.492 nan 8.300 nan 0.000 0.468 92 I N 3.214 123.976 120.570 0.319 0.000 2.447 92 I HA 0.394 4.564 4.170 -0.001 0.000 0.287 92 I C -0.757 175.495 176.117 0.224 0.000 1.023 92 I CA -0.336 61.142 61.300 0.298 0.000 1.083 92 I CB 1.417 39.547 38.000 0.216 0.000 1.245 92 I HN 0.606 nan 8.210 nan 0.000 0.434 93 D N 4.892 125.445 120.400 0.256 0.000 3.103 93 D HA 0.768 5.408 4.640 -0.001 0.000 0.337 93 D C -1.422 174.999 176.300 0.200 0.000 1.356 93 D CA -0.832 53.255 54.000 0.145 0.000 0.951 93 D CB 1.675 42.472 40.800 -0.005 0.000 1.438 93 D HN 0.479 nan 8.370 nan 0.000 0.562 94 A N -0.174 122.721 122.820 0.124 0.000 2.402 94 A HA 0.637 4.956 4.320 -0.001 0.000 0.291 94 A C -2.884 174.779 177.584 0.133 0.000 1.051 94 A CA -1.371 50.752 52.037 0.143 0.000 0.716 94 A CB 1.689 20.720 19.000 0.052 0.000 1.223 94 A HN 0.296 nan 8.150 nan 0.000 0.425 95 P HA 0.329 nan 4.420 nan 0.000 0.258 95 P C 1.044 178.405 177.300 0.101 0.000 1.214 95 P CA 2.292 65.539 63.100 0.244 0.000 0.872 95 P CB 0.276 32.162 31.700 0.310 0.000 0.890 96 G N 2.854 111.699 108.800 0.074 0.000 2.496 96 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.243 96 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.243 96 G C 0.027 175.003 174.900 0.127 0.000 1.176 96 G CA -0.017 45.149 45.100 0.109 0.000 0.940 96 G HN 0.756 nan 8.290 nan 0.000 0.573 97 H N 1.291 120.444 119.070 0.138 0.000 2.211 97 H HA 0.714 5.269 4.556 -0.001 0.000 0.327 97 H C 0.197 175.598 175.328 0.122 0.000 1.722 97 H CA 0.784 56.930 56.048 0.164 0.000 1.437 97 H CB 1.243 31.071 29.762 0.109 0.000 1.716 97 H HN 0.764 nan 8.280 nan 0.000 0.618 98 E N 0.658 120.946 120.200 0.147 0.000 3.914 98 E HA 0.130 4.479 4.350 -0.001 0.000 0.241 98 E C 0.454 177.172 176.600 0.196 0.000 1.127 98 E CA -0.042 56.398 56.400 0.067 0.000 1.369 98 E CB 0.136 29.888 29.700 0.087 0.000 1.231 98 E HN 0.487 nan 8.360 nan 0.000 0.396 99 V N -0.871 119.278 119.914 0.391 0.000 3.141 99 V HA 0.134 4.254 4.120 -0.001 0.000 0.265 99 V C 0.834 177.018 176.094 0.151 0.000 1.126 99 V CA 0.531 62.961 62.300 0.217 0.000 1.141 99 V CB -0.584 31.335 31.823 0.159 0.000 0.743 99 V HN 0.362 nan 8.190 nan 0.000 0.492 100 L N 2.927 124.233 121.223 0.138 0.000 2.389 100 L HA 0.289 4.628 4.340 -0.001 0.000 0.265 100 L C 1.614 178.527 176.870 0.070 0.000 1.167 100 L CA -0.273 54.624 54.840 0.095 0.000 1.045 100 L CB 1.043 43.145 42.059 0.072 0.000 1.351 100 L HN 0.356 nan 8.230 nan 0.000 0.419 101 M N 0.239 119.885 119.600 0.076 0.000 2.700 101 M HA -0.001 4.478 4.480 -0.001 0.000 0.249 101 M C 1.610 177.924 176.300 0.023 0.000 1.082 101 M CA 1.169 56.506 55.300 0.062 0.000 1.077 101 M CB -1.062 31.583 32.600 0.075 0.000 1.477 101 M HN 0.450 nan 8.290 nan 0.000 0.529 102 A N 1.270 124.093 122.820 0.005 0.000 2.139 102 A HA -0.134 4.185 4.320 -0.001 0.000 0.221 102 A C 2.169 179.735 177.584 -0.029 0.000 1.159 102 A CA 2.329 54.339 52.037 -0.044 0.000 0.662 102 A CB -0.984 17.992 19.000 -0.041 0.000 0.796 102 A HN 0.786 nan 8.150 nan 0.000 0.463 103 T N -5.612 108.943 114.554 0.002 0.000 2.954 103 T HA 0.144 4.494 4.350 -0.001 0.000 0.252 103 T C 1.555 176.271 174.700 0.027 0.000 0.983 103 T CA 0.728 62.834 62.100 0.010 0.000 0.941 103 T CB -0.271 68.608 68.868 0.017 0.000 1.141 103 T HN 0.169 nan 8.240 nan 0.000 0.500 104 M N 2.432 122.057 119.600 0.041 0.000 2.144 104 M HA 0.051 4.530 4.480 -0.001 0.000 0.260 104 M C 1.660 177.992 176.300 0.053 0.000 1.067 104 M CA 1.819 57.156 55.300 0.062 0.000 1.095 104 M CB -0.654 32.000 32.600 0.090 0.000 1.365 104 M HN 0.512 nan 8.290 nan 0.000 0.406 105 L N -2.778 118.467 121.223 0.037 0.000 2.357 105 L HA 0.290 4.629 4.340 -0.001 0.000 0.211 105 L C 2.144 179.028 176.870 0.024 0.000 1.075 105 L CA 0.605 55.465 54.840 0.034 0.000 0.830 105 L CB -1.224 40.852 42.059 0.029 0.000 0.996 105 L HN 0.342 nan 8.230 nan 0.000 0.467 106 S N 0.639 116.345 115.700 0.011 0.000 2.346 106 S HA 0.148 4.618 4.470 -0.001 0.000 0.204 106 S C 2.055 176.663 174.600 0.013 0.000 1.008 106 S CA 0.487 58.692 58.200 0.008 0.000 0.925 106 S CB -1.389 61.804 63.200 -0.013 0.000 0.903 106 S HN 0.260 nan 8.310 nan 0.000 0.537 107 G N 1.114 109.921 108.800 0.011 0.000 2.501 107 G HA2 0.159 4.119 3.960 -0.001 0.000 0.220 107 G HA3 0.159 4.119 3.960 -0.001 0.000 0.220 107 G C 1.251 176.171 174.900 0.033 0.000 1.114 107 G CA 0.795 45.906 45.100 0.018 0.000 0.757 107 G HN 0.859 nan 8.290 nan 0.000 0.559 108 A N -0.158 122.683 122.820 0.034 0.000 2.348 108 A HA 0.691 5.010 4.320 -0.001 0.000 0.224 108 A C 2.056 179.657 177.584 0.028 0.000 1.227 108 A CA 0.970 53.030 52.037 0.038 0.000 0.885 108 A CB 0.186 19.209 19.000 0.039 0.000 0.933 108 A HN 0.545 nan 8.150 nan 0.000 0.506 109 A N -0.360 122.476 122.820 0.027 0.000 2.327 109 A HA 0.504 4.823 4.320 -0.001 0.000 0.228 109 A C 0.811 178.411 177.584 0.026 0.000 1.275 109 A CA 0.206 52.257 52.037 0.024 0.000 0.875 109 A CB -0.557 18.464 19.000 0.034 0.000 0.925 109 A HN 0.387 nan 8.150 nan 0.000 0.493 110 L N 0.170 121.409 121.223 0.025 0.000 3.218 110 L HA 0.328 4.667 4.340 -0.001 0.000 0.279 110 L C 0.059 176.944 176.870 0.026 0.000 1.287 110 L CA -0.107 54.748 54.840 0.025 0.000 1.024 110 L CB 0.039 42.110 42.059 0.020 0.000 1.409 110 L HN 0.568 nan 8.230 nan 0.000 0.580 111 M N -3.400 116.210 119.600 0.017 0.000 2.114 111 M HA 0.475 4.955 4.480 -0.001 0.000 0.332 111 M C -0.394 175.901 176.300 -0.009 0.000 1.014 111 M CA -0.540 54.766 55.300 0.009 0.000 0.956 111 M CB 1.727 34.336 32.600 0.015 0.000 1.551 111 M HN -0.158 nan 8.290 nan 0.000 0.427 112 D N 2.902 123.291 120.400 -0.018 0.000 2.123 112 D HA 0.040 4.680 4.640 -0.001 0.000 0.196 112 D C 1.089 177.374 176.300 -0.025 0.000 0.992 112 D CA 1.811 55.797 54.000 -0.023 0.000 0.833 112 D CB 0.115 40.897 40.800 -0.031 0.000 0.954 112 D HN 0.859 nan 8.370 nan 0.000 0.455 113 G N -1.609 107.176 108.800 -0.025 0.000 3.015 113 G HA2 0.756 4.716 3.960 -0.001 0.000 0.281 113 G HA3 0.756 4.716 3.960 -0.001 0.000 0.281 113 G C -1.586 173.313 174.900 -0.001 0.000 1.386 113 G CA -0.162 44.932 45.100 -0.009 0.000 0.959 113 G HN 0.289 nan 8.290 nan 0.000 0.522 114 A N -0.558 122.272 122.820 0.017 0.000 2.612 114 A HA 0.687 5.006 4.320 -0.001 0.000 0.293 114 A C -1.256 176.342 177.584 0.024 0.000 1.075 114 A CA -0.546 51.503 52.037 0.020 0.000 0.680 114 A CB 1.511 20.513 19.000 0.003 0.000 1.279 114 A HN 1.538 nan 8.150 nan 0.000 0.411 115 I N 0.177 120.756 120.570 0.014 0.000 2.468 115 I HA 0.587 4.757 4.170 -0.001 0.000 0.285 115 I C -1.370 174.721 176.117 -0.044 0.000 1.039 115 I CA -0.707 60.591 61.300 -0.004 0.000 1.074 115 I CB 1.120 39.126 38.000 0.011 0.000 1.228 115 I HN 0.542 nan 8.210 nan 0.000 0.436 116 L N 7.434 128.624 121.223 -0.055 0.000 2.315 116 L HA 0.340 4.680 4.340 -0.001 0.000 0.283 116 L C -0.268 176.581 176.870 -0.036 0.000 1.089 116 L CA 0.003 54.795 54.840 -0.079 0.000 0.833 116 L CB 1.098 43.077 42.059 -0.134 0.000 1.170 116 L HN 0.480 nan 8.230 nan 0.000 0.442 117 V N 6.534 126.442 119.914 -0.009 0.000 2.389 117 V HA 0.293 4.413 4.120 -0.001 0.000 0.264 117 V C 0.167 176.219 176.094 -0.070 0.000 1.049 117 V CA -0.423 61.855 62.300 -0.036 0.000 0.932 117 V CB 1.089 32.879 31.823 -0.056 0.000 1.011 117 V HN 0.559 nan 8.190 nan 0.000 0.475 118 V N 5.227 125.092 119.914 -0.081 0.000 2.581 118 V HA 0.840 4.960 4.120 -0.001 0.000 0.303 118 V C 0.494 176.521 176.094 -0.112 0.000 1.041 118 V CA -0.481 61.770 62.300 -0.081 0.000 0.907 118 V CB 1.883 33.716 31.823 0.016 0.000 0.994 118 V HN 1.007 nan 8.190 nan 0.000 0.442 119 A N 5.051 127.790 122.820 -0.135 0.000 2.354 119 A HA 0.661 4.980 4.320 -0.001 0.000 0.281 119 A C 1.169 178.733 177.584 -0.033 0.000 1.174 119 A CA 0.288 52.263 52.037 -0.104 0.000 0.828 119 A CB 0.956 19.881 19.000 -0.124 0.000 1.099 119 A HN 1.665 nan 8.150 nan 0.000 0.516 120 A N 2.827 125.629 122.820 -0.030 0.000 2.066 120 A HA -0.080 4.240 4.320 -0.001 0.000 0.218 120 A C 1.406 178.995 177.584 0.008 0.000 1.157 120 A CA 1.404 53.438 52.037 -0.005 0.000 0.670 120 A CB -0.398 18.593 19.000 -0.014 0.000 0.804 120 A HN 0.929 nan 8.150 nan 0.000 0.453 121 N N 0.075 118.775 118.700 -0.001 0.000 2.276 121 N HA 0.060 4.799 4.740 -0.001 0.000 0.212 121 N C -0.533 174.983 175.510 0.010 0.000 1.127 121 N CA 0.030 53.083 53.050 0.005 0.000 0.834 121 N CB 0.139 38.626 38.487 -0.000 0.000 1.014 121 N HN 0.325 nan 8.380 nan 0.000 0.491 122 E N 0.406 120.616 120.200 0.016 0.000 2.336 122 E HA 0.407 4.756 4.350 -0.001 0.000 0.267 122 E C -2.788 173.837 176.600 0.042 0.000 0.906 122 E CA -2.170 54.242 56.400 0.019 0.000 0.781 122 E CB 1.370 31.073 29.700 0.006 0.000 1.261 122 E HN -0.029 nan 8.360 nan 0.000 0.436 123 P HA 0.004 nan 4.420 nan 0.000 0.263 123 P C 0.718 177.987 177.300 -0.052 0.000 1.276 123 P CA 0.035 63.128 63.100 -0.013 0.000 0.986 123 P CB -0.607 31.062 31.700 -0.052 0.000 1.105 124 F N 5.312 125.230 119.950 -0.052 0.000 2.147 124 F HA -0.086 4.441 4.527 -0.000 0.000 0.301 124 F C -1.328 174.421 175.800 -0.085 0.000 1.084 124 F CA 0.569 58.529 58.000 -0.066 0.000 1.268 124 F CB -2.635 36.320 39.000 -0.076 0.000 1.009 124 F HN 0.191 nan 8.300 nan 0.000 0.486 125 P HA 0.005 nan 4.420 nan 0.000 0.237 125 P C -0.316 176.813 177.300 -0.286 0.000 1.723 125 P CA 0.141 62.759 63.100 -0.803 0.000 0.882 125 P CB -0.212 30.914 31.700 -0.956 0.000 1.810 126 Q N 0.605 120.338 119.800 -0.113 0.000 2.524 126 Q HA 0.038 4.377 4.340 -0.001 0.000 0.246 126 Q C -1.237 174.786 176.000 0.038 0.000 1.063 126 Q CA -1.251 54.551 55.803 -0.002 0.000 0.945 126 Q CB -0.524 28.265 28.738 0.084 0.000 1.292 126 Q HN 0.088 nan 8.270 nan 0.000 0.518 127 P HA -0.253 nan 4.420 nan 0.000 0.203 127 P C 1.139 178.456 177.300 0.028 0.000 1.087 127 P CA 1.567 64.679 63.100 0.021 0.000 0.952 127 P CB 0.112 31.810 31.700 -0.003 0.000 0.758 128 Q N -1.040 118.773 119.800 0.023 0.000 2.297 128 Q HA -0.128 4.211 4.340 -0.001 0.000 0.208 128 Q C 1.983 177.974 176.000 -0.016 0.000 0.981 128 Q CA 1.973 57.727 55.803 -0.081 0.000 0.876 128 Q CB -1.435 27.262 28.738 -0.069 0.000 0.921 128 Q HN 0.173 nan 8.270 nan 0.000 0.446 129 T N -0.097 114.575 114.554 0.196 0.000 2.684 129 T HA -0.150 4.200 4.350 -0.001 0.000 0.267 129 T C 1.584 176.458 174.700 0.290 0.000 1.036 129 T CA 1.643 63.901 62.100 0.264 0.000 1.148 129 T CB -0.088 68.936 68.868 0.259 0.000 0.863 129 T HN 0.388 nan 8.240 nan 0.000 0.436 130 R N 0.999 121.661 120.500 0.270 0.000 2.075 130 R HA -0.016 4.323 4.340 -0.001 0.000 0.232 130 R C 2.291 178.788 176.300 0.328 0.000 1.126 130 R CA 1.231 57.569 56.100 0.396 0.000 0.963 130 R CB -0.231 30.184 30.300 0.192 0.000 0.858 130 R HN 0.508 nan 8.270 nan 0.000 0.435 131 E N -0.067 120.205 120.200 0.120 0.000 2.515 131 E HA -0.129 4.220 4.350 -0.001 0.000 0.201 131 E C 0.755 177.333 176.600 -0.037 0.000 1.071 131 E CA 0.473 56.884 56.400 0.019 0.000 0.880 131 E CB 0.081 29.722 29.700 -0.099 0.000 0.828 131 E HN 0.407 nan 8.360 nan 0.000 0.540 132 H N -1.960 117.164 119.070 0.089 0.000 2.652 132 H HA 0.122 4.678 4.556 -0.001 0.000 0.274 132 H C 0.726 175.997 175.328 -0.095 0.000 1.021 132 H CA 0.042 56.069 56.048 -0.035 0.000 1.187 132 H CB 0.353 30.033 29.762 -0.136 0.000 1.505 132 H HN 0.177 nan 8.280 nan 0.000 0.530 133 F N -0.050 120.079 119.950 0.299 0.000 2.505 133 F HA -0.065 4.461 4.527 -0.001 0.000 0.289 133 F C 2.372 178.387 175.800 0.359 0.000 1.101 133 F CA 0.469 58.672 58.000 0.339 0.000 1.446 133 F CB -0.156 39.010 39.000 0.277 0.000 1.123 133 F HN -0.037 nan 8.300 nan 0.000 0.564 134 V N -1.201 118.964 119.914 0.418 0.000 2.244 134 V HA -0.122 3.997 4.120 -0.001 0.000 0.244 134 V C 2.510 178.746 176.094 0.236 0.000 1.042 134 V CA 1.488 63.967 62.300 0.297 0.000 1.006 134 V CB -1.770 30.184 31.823 0.219 0.000 0.641 134 V HN 0.159 nan 8.190 nan 0.000 0.446 135 A N 0.764 123.709 122.820 0.207 0.000 1.927 135 A HA -0.178 4.142 4.320 -0.001 0.000 0.220 135 A C 2.310 179.977 177.584 0.137 0.000 1.185 135 A CA 2.646 54.786 52.037 0.172 0.000 0.639 135 A CB -0.841 18.291 19.000 0.221 0.000 0.820 135 A HN 0.622 nan 8.150 nan 0.000 0.451 136 L N -1.443 119.883 121.223 0.171 0.000 2.131 136 L HA -0.015 4.325 4.340 -0.001 0.000 0.206 136 L C 2.731 179.596 176.870 -0.008 0.000 1.087 136 L CA 0.865 55.768 54.840 0.105 0.000 0.767 136 L CB -0.620 41.555 42.059 0.193 0.000 0.917 136 L HN 0.499 nan 8.230 nan 0.000 0.441 137 G N -0.094 108.787 108.800 0.136 0.000 2.534 137 G HA2 -0.116 3.844 3.960 -0.001 0.000 0.217 137 G HA3 -0.116 3.844 3.960 -0.001 0.000 0.217 137 G C 1.364 176.198 174.900 -0.109 0.000 1.128 137 G CA 0.047 45.120 45.100 -0.044 0.000 0.784 137 G HN 0.171 nan 8.290 nan 0.000 0.542 138 I N 0.887 121.454 120.570 -0.005 0.000 3.564 138 I HA 0.170 4.339 4.170 -0.001 0.000 0.294 138 I C 1.724 177.784 176.117 -0.094 0.000 1.289 138 I CA 0.566 61.871 61.300 0.009 0.000 1.325 138 I CB -0.442 37.629 38.000 0.118 0.000 1.039 138 I HN 0.249 nan 8.210 nan 0.000 0.474 139 I N -0.931 119.538 120.570 -0.169 0.000 4.240 139 I HA 0.312 4.482 4.170 -0.001 0.000 0.331 139 I C 1.773 177.667 176.117 -0.372 0.000 1.381 139 I CA 0.477 61.646 61.300 -0.217 0.000 1.136 139 I CB 0.253 38.187 38.000 -0.111 0.000 1.137 139 I HN 0.194 nan 8.210 nan 0.000 0.411 140 G N 2.038 110.550 108.800 -0.479 0.000 2.270 140 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.268 140 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.268 140 G C 0.678 175.158 174.900 -0.701 0.000 0.982 140 G CA 0.520 45.220 45.100 -0.667 0.000 0.628 140 G HN 0.363 nan 8.290 nan 0.000 0.544 141 V N 1.749 121.391 119.914 -0.453 0.000 2.613 141 V HA 0.134 4.254 4.120 -0.001 0.000 0.289 141 V C 1.586 177.440 176.094 -0.401 0.000 0.985 141 V CA 2.117 64.223 62.300 -0.323 0.000 1.181 141 V CB 0.556 32.280 31.823 -0.165 0.000 0.883 141 V HN 0.498 nan 8.190 nan 0.000 0.465 142 K N 4.693 124.874 120.400 -0.365 0.000 2.400 142 K HA 0.108 4.428 4.320 -0.001 0.000 0.194 142 K C 0.841 177.472 176.600 0.052 0.000 1.033 142 K CA 0.386 56.539 56.287 -0.224 0.000 1.021 142 K CB -0.005 32.407 32.500 -0.146 0.000 0.808 142 K HN 0.853 nan 8.250 nan 0.000 0.505 143 N N 1.704 120.405 118.700 0.000 0.000 2.814 143 N HA -0.017 4.722 4.740 -0.001 0.000 0.304 143 N C -1.377 174.174 175.510 0.069 0.000 1.211 143 N CA -0.128 52.949 53.050 0.044 0.000 1.158 143 N CB 0.125 38.618 38.487 0.010 0.000 1.458 143 N HN 0.050 nan 8.380 nan 0.000 0.519 144 L N 2.739 124.033 121.223 0.117 0.000 2.464 144 L HA 0.582 4.922 4.340 -0.001 0.000 0.266 144 L C -1.248 175.655 176.870 0.054 0.000 0.965 144 L CA -0.931 53.977 54.840 0.113 0.000 0.833 144 L CB 1.366 43.557 42.059 0.221 0.000 1.296 144 L HN 0.170 nan 8.230 nan 0.000 0.405 145 I N 2.886 123.455 120.570 -0.001 0.000 2.465 145 I HA 0.587 4.756 4.170 -0.001 0.000 0.291 145 I C -0.733 175.359 176.117 -0.042 0.000 1.014 145 I CA -0.920 60.335 61.300 -0.075 0.000 1.093 145 I CB 1.916 39.830 38.000 -0.143 0.000 1.267 145 I HN 0.321 nan 8.210 nan 0.000 0.431 146 I N 6.040 126.583 120.570 -0.045 0.000 2.440 146 I HA 0.385 4.554 4.170 -0.001 0.000 0.294 146 I C 0.323 176.413 176.117 -0.046 0.000 0.995 146 I CA -0.703 60.577 61.300 -0.032 0.000 1.306 146 I CB 1.562 39.554 38.000 -0.014 0.000 1.407 146 I HN 0.549 nan 8.210 nan 0.000 0.501 147 V N 4.078 123.963 119.914 -0.048 0.000 2.513 147 V HA 0.482 4.601 4.120 -0.001 0.000 0.299 147 V C -0.252 175.806 176.094 -0.059 0.000 1.035 147 V CA -0.738 61.527 62.300 -0.058 0.000 0.889 147 V CB 1.711 33.493 31.823 -0.067 0.000 0.988 147 V HN 0.886 nan 8.190 nan 0.000 0.440 148 Q N 4.520 124.285 119.800 -0.058 0.000 2.655 148 Q HA 0.323 4.663 4.340 -0.001 0.000 0.228 148 Q C 0.173 176.136 176.000 -0.062 0.000 1.186 148 Q CA -0.052 55.718 55.803 -0.055 0.000 1.004 148 Q CB 0.143 28.856 28.738 -0.042 0.000 1.242 148 Q HN 0.973 nan 8.270 nan 0.000 0.558 149 N N 1.715 120.369 118.700 -0.077 0.000 2.444 149 N HA -0.001 4.738 4.740 -0.001 0.000 0.255 149 N C -0.529 174.939 175.510 -0.071 0.000 1.255 149 N CA -0.212 52.787 53.050 -0.084 0.000 0.933 149 N CB 0.424 38.844 38.487 -0.113 0.000 1.143 149 N HN 0.298 nan 8.380 nan 0.000 0.453 150 K N 0.810 121.174 120.400 -0.060 0.000 3.419 150 K HA -0.130 4.189 4.320 -0.001 0.000 0.272 150 K C -0.081 176.507 176.600 -0.019 0.000 0.973 150 K CA 0.287 56.553 56.287 -0.035 0.000 0.749 150 K CB -2.065 30.407 32.500 -0.046 0.000 1.403 150 K HN 0.408 nan 8.250 nan 0.000 0.456 151 V N 0.696 120.599 119.914 -0.017 0.000 3.596 151 V HA -0.044 4.075 4.120 -0.001 0.000 0.289 151 V C 1.238 177.328 176.094 -0.006 0.000 1.336 151 V CA 1.086 63.376 62.300 -0.017 0.000 1.137 151 V CB 0.073 31.878 31.823 -0.031 0.000 0.966 151 V HN 0.446 nan 8.190 nan 0.000 0.428 152 D N 0.220 120.627 120.400 0.012 0.000 2.346 152 D HA -0.060 4.579 4.640 -0.001 0.000 0.206 152 D C 1.450 177.756 176.300 0.011 0.000 1.001 152 D CA 1.416 55.425 54.000 0.015 0.000 0.871 152 D CB -0.129 40.700 40.800 0.048 0.000 0.943 152 D HN 0.487 nan 8.370 nan 0.000 0.518 153 V N -1.035 118.890 119.914 0.018 0.000 3.444 153 V HA 0.303 4.423 4.120 -0.001 0.000 0.308 153 V C 0.541 176.638 176.094 0.005 0.000 1.371 153 V CA -0.181 62.126 62.300 0.013 0.000 1.141 153 V CB -0.640 31.196 31.823 0.021 0.000 1.037 153 V HN 0.128 nan 8.190 nan 0.000 0.433 154 V N -3.257 116.657 119.914 0.001 0.000 2.815 154 V HA 0.740 4.860 4.120 -0.001 0.000 0.314 154 V C 0.311 176.404 176.094 -0.002 0.000 1.064 154 V CA -0.303 61.997 62.300 0.001 0.000 0.952 154 V CB 1.425 33.248 31.823 0.001 0.000 1.020 154 V HN 0.217 nan 8.190 nan 0.000 0.439 155 S N 1.333 117.033 115.700 0.001 0.000 2.572 155 S HA 0.137 4.607 4.470 -0.001 0.000 0.267 155 S C 1.134 175.732 174.600 -0.003 0.000 1.361 155 S CA 0.223 58.423 58.200 0.000 0.000 1.009 155 S CB 0.395 63.597 63.200 0.004 0.000 0.888 155 S HN 0.889 nan 8.310 nan 0.000 0.553 156 K N 0.939 121.336 120.400 -0.004 0.000 2.515 156 K HA -0.088 4.231 4.320 -0.001 0.000 0.196 156 K C 1.082 177.680 176.600 -0.003 0.000 1.038 156 K CA 1.312 57.595 56.287 -0.008 0.000 0.967 156 K CB -0.011 32.484 32.500 -0.008 0.000 0.780 156 K HN 0.681 nan 8.250 nan 0.000 0.483 157 E N -0.347 119.855 120.200 0.005 0.000 2.505 157 E HA -0.085 4.265 4.350 -0.001 0.000 0.212 157 E C 1.325 177.939 176.600 0.023 0.000 0.825 157 E CA 0.057 56.465 56.400 0.014 0.000 1.333 157 E CB -0.281 29.428 29.700 0.015 0.000 1.319 157 E HN 0.338 nan 8.360 nan 0.000 0.658 158 E N 1.677 121.888 120.200 0.019 0.000 2.338 158 E HA -0.064 4.285 4.350 -0.001 0.000 0.197 158 E C 1.670 178.288 176.600 0.031 0.000 1.007 158 E CA 1.205 57.620 56.400 0.025 0.000 0.849 158 E CB 0.020 29.732 29.700 0.019 0.000 0.774 158 E HN 0.292 nan 8.360 nan 0.000 0.506 159 A N 0.807 123.642 122.820 0.024 0.000 1.973 159 A HA 0.140 4.459 4.320 -0.001 0.000 0.210 159 A C 1.809 179.427 177.584 0.056 0.000 1.200 159 A CA 0.086 52.138 52.037 0.025 0.000 0.707 159 A CB -0.049 18.950 19.000 -0.002 0.000 0.862 159 A HN 0.211 nan 8.150 nan 0.000 0.461 160 L N 1.363 122.613 121.223 0.045 0.000 2.711 160 L HA 0.006 4.346 4.340 -0.001 0.000 0.242 160 L C 2.125 179.075 176.870 0.133 0.000 1.153 160 L CA 1.462 56.354 54.840 0.087 0.000 0.898 160 L CB -0.478 41.602 42.059 0.035 0.000 1.044 160 L HN 0.593 nan 8.230 nan 0.000 0.437 161 S N -2.292 113.465 115.700 0.095 0.000 2.891 161 S HA -0.074 4.396 4.470 -0.001 0.000 0.247 161 S C 1.778 176.406 174.600 0.048 0.000 1.063 161 S CA 0.138 58.378 58.200 0.066 0.000 0.857 161 S CB -0.420 62.809 63.200 0.048 0.000 0.800 161 S HN 0.379 nan 8.310 nan 0.000 0.540 162 Q N 0.192 120.024 119.800 0.053 0.000 2.181 162 Q HA -0.232 4.108 4.340 -0.001 0.000 0.205 162 Q C 1.991 177.937 176.000 -0.090 0.000 0.980 162 Q CA 1.854 57.671 55.803 0.023 0.000 0.862 162 Q CB -0.529 28.238 28.738 0.049 0.000 0.905 162 Q HN 0.757 nan 8.270 nan 0.000 0.429 163 Y N 0.855 121.079 120.300 -0.127 0.000 2.224 163 Y HA -0.165 4.384 4.550 -0.001 0.000 0.289 163 Y C 1.728 177.546 175.900 -0.137 0.000 1.146 163 Y CA 1.940 59.950 58.100 -0.150 0.000 1.182 163 Y CB -0.036 38.366 38.460 -0.097 0.000 0.983 163 Y HN 0.048 nan 8.280 nan 0.000 0.524 164 R N 0.164 120.476 120.500 -0.314 0.000 2.200 164 R HA -0.071 4.268 4.340 -0.001 0.000 0.208 164 R C 2.250 178.413 176.300 -0.228 0.000 1.033 164 R CA 1.180 57.060 56.100 -0.365 0.000 1.000 164 R CB -0.240 29.987 30.300 -0.123 0.000 0.906 164 R HN 0.647 nan 8.270 nan 0.000 0.462 165 Q N 0.464 120.183 119.800 -0.135 0.000 2.269 165 Q HA 0.015 4.355 4.340 -0.001 0.000 0.201 165 Q C 1.838 177.820 176.000 -0.030 0.000 0.946 165 Q CA 0.838 56.644 55.803 0.004 0.000 0.877 165 Q CB -0.061 28.772 28.738 0.159 0.000 0.963 165 Q HN 0.293 nan 8.270 nan 0.000 0.472 166 I N 0.957 121.263 120.570 -0.440 0.000 2.202 166 I HA -0.223 3.946 4.170 -0.001 0.000 0.242 166 I C 2.255 178.223 176.117 -0.248 0.000 1.091 166 I CA 0.960 61.826 61.300 -0.724 0.000 1.368 166 I CB -0.167 37.300 38.000 -0.889 0.000 1.058 166 I HN 0.152 nan 8.210 nan 0.000 0.410 167 K N 0.418 120.637 120.400 -0.302 0.000 2.032 167 K HA -0.206 4.114 4.320 -0.001 0.000 0.209 167 K C 2.046 178.575 176.600 -0.118 0.000 1.048 167 K CA 1.319 57.470 56.287 -0.226 0.000 0.927 167 K CB -0.494 31.810 32.500 -0.327 0.000 0.712 167 K HN 0.328 nan 8.250 nan 0.000 0.441 168 Q N -0.335 119.415 119.800 -0.083 0.000 2.291 168 Q HA -0.104 4.235 4.340 -0.001 0.000 0.206 168 Q C 1.907 177.916 176.000 0.015 0.000 0.976 168 Q CA 0.871 56.655 55.803 -0.032 0.000 0.875 168 Q CB -0.210 28.522 28.738 -0.009 0.000 0.927 168 Q HN 0.300 nan 8.270 nan 0.000 0.450 169 F N 1.090 121.009 119.950 -0.051 0.000 2.053 169 F HA -0.178 4.348 4.527 -0.001 0.000 0.292 169 F C 2.360 178.061 175.800 -0.166 0.000 1.125 169 F CA 2.000 59.978 58.000 -0.037 0.000 1.193 169 F CB -0.439 38.673 39.000 0.188 0.000 0.996 169 F HN 0.085 nan 8.300 nan 0.000 0.470 170 T N -1.444 113.061 114.554 -0.081 0.000 3.160 170 T HA -0.051 4.299 4.350 -0.001 0.000 0.257 170 T C 1.813 176.359 174.700 -0.256 0.000 1.147 170 T CA 0.582 62.504 62.100 -0.297 0.000 1.064 170 T CB -0.641 68.109 68.868 -0.198 0.000 0.949 170 T HN 0.409 nan 8.240 nan 0.000 0.526 171 K N 1.065 121.351 120.400 -0.190 0.000 2.160 171 K HA -0.097 4.223 4.320 -0.001 0.000 0.206 171 K C 2.254 178.767 176.600 -0.145 0.000 1.047 171 K CA 1.649 57.851 56.287 -0.142 0.000 0.930 171 K CB -0.798 31.636 32.500 -0.111 0.000 0.720 171 K HN 0.516 nan 8.250 nan 0.000 0.450 172 G N 0.120 108.800 108.800 -0.199 0.000 2.408 172 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.213 172 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.213 172 G C 0.842 175.654 174.900 -0.146 0.000 1.177 172 G CA 0.526 45.527 45.100 -0.165 0.000 0.802 172 G HN 0.346 nan 8.290 nan 0.000 0.533 173 T N -0.237 114.176 114.554 -0.236 0.000 2.698 173 T HA 0.160 4.510 4.350 -0.001 0.000 0.295 173 T C 1.431 176.057 174.700 -0.124 0.000 1.007 173 T CA 0.378 62.361 62.100 -0.196 0.000 0.980 173 T CB 0.336 68.937 68.868 -0.446 0.000 1.036 173 T HN 0.451 nan 8.240 nan 0.000 0.526 174 W N 1.082 122.386 121.300 0.007 0.000 2.321 174 W HA 0.001 4.660 4.660 -0.001 0.000 0.306 174 W C 1.834 178.372 176.519 0.032 0.000 1.217 174 W CA 1.123 58.479 57.345 0.018 0.000 1.257 174 W CB -1.097 28.378 29.460 0.024 0.000 1.145 174 W HN 0.532 nan 8.180 nan 0.000 0.509 175 A N 1.956 124.273 122.820 -0.837 0.000 2.263 175 A HA -0.104 4.216 4.320 -0.001 0.000 0.205 175 A C 1.849 179.310 177.584 -0.205 0.000 1.226 175 A CA 1.104 52.853 52.037 -0.481 0.000 0.810 175 A CB -1.305 17.338 19.000 -0.595 0.000 0.784 175 A HN 0.692 nan 8.150 nan 0.000 0.486 176 E N -0.155 119.950 120.200 -0.159 0.000 2.396 176 E HA -0.194 4.155 4.350 -0.001 0.000 0.200 176 E C 0.677 177.246 176.600 -0.053 0.000 1.023 176 E CA 1.276 57.614 56.400 -0.103 0.000 0.857 176 E CB -0.214 29.439 29.700 -0.078 0.000 0.775 176 E HN 0.556 nan 8.360 nan 0.000 0.525 177 N N 0.398 119.088 118.700 -0.017 0.000 2.397 177 N HA 0.055 4.794 4.740 -0.001 0.000 0.190 177 N C -0.069 175.438 175.510 -0.006 0.000 1.099 177 N CA -0.005 53.053 53.050 0.013 0.000 0.876 177 N CB 0.493 39.017 38.487 0.061 0.000 1.143 177 N HN -0.062 nan 8.380 nan 0.000 0.468 178 V N 4.637 124.546 119.914 -0.008 0.000 2.611 178 V HA -0.057 4.062 4.120 -0.001 0.000 0.296 178 V C -2.019 174.014 176.094 -0.101 0.000 1.006 178 V CA -0.318 61.960 62.300 -0.037 0.000 1.194 178 V CB -0.388 31.445 31.823 0.017 0.000 0.871 178 V HN 0.074 nan 8.190 nan 0.000 0.470 179 P HA 0.148 nan 4.420 nan 0.000 0.266 179 P C -0.536 176.685 177.300 -0.131 0.000 1.195 179 P CA 0.076 63.025 63.100 -0.251 0.000 0.768 179 P CB 0.337 31.637 31.700 -0.668 0.000 0.838 180 I N 5.171 125.735 120.570 -0.010 0.000 2.382 180 I HA 0.284 4.454 4.170 -0.001 0.000 0.285 180 I C 0.197 176.294 176.117 -0.035 0.000 1.007 180 I CA -0.694 60.624 61.300 0.030 0.000 1.142 180 I CB 0.883 39.017 38.000 0.223 0.000 1.289 180 I HN 0.252 nan 8.210 nan 0.000 0.453 181 I N 5.085 125.615 120.570 -0.068 0.000 2.390 181 I HA 0.502 4.672 4.170 -0.001 0.000 0.283 181 I C -2.842 173.226 176.117 -0.081 0.000 1.016 181 I CA -2.322 58.925 61.300 -0.087 0.000 1.151 181 I CB 1.326 39.282 38.000 -0.072 0.000 1.293 181 I HN 0.121 nan 8.210 nan 0.000 0.458 182 P HA 0.295 nan 4.420 nan 0.000 0.276 182 P C -0.075 177.184 177.300 -0.068 0.000 1.243 182 P CA 0.074 63.126 63.100 -0.081 0.000 0.768 182 P CB 1.476 33.118 31.700 -0.097 0.000 0.856 183 V N 0.314 120.192 119.914 -0.059 0.000 3.165 183 V HA 0.814 4.933 4.120 -0.001 0.000 0.309 183 V C -0.939 175.129 176.094 -0.044 0.000 1.267 183 V CA -1.023 61.246 62.300 -0.050 0.000 1.067 183 V CB 2.037 33.827 31.823 -0.056 0.000 1.082 183 V HN 0.373 nan 8.190 nan 0.000 0.451 184 S N -0.083 115.597 115.700 -0.033 0.000 2.707 184 S HA 0.747 5.217 4.470 -0.001 0.000 0.312 184 S C 0.738 175.306 174.600 -0.053 0.000 1.116 184 S CA 0.142 58.326 58.200 -0.028 0.000 1.078 184 S CB 1.031 64.248 63.200 0.029 0.000 0.997 184 S HN 1.737 nan 8.310 nan 0.000 0.477 185 A N 5.009 127.774 122.820 -0.092 0.000 1.873 185 A HA 0.064 4.384 4.320 -0.001 0.000 0.215 185 A C 1.895 179.402 177.584 -0.129 0.000 1.186 185 A CA 1.287 53.254 52.037 -0.118 0.000 0.616 185 A CB -0.810 18.101 19.000 -0.149 0.000 0.823 185 A HN 0.823 nan 8.150 nan 0.000 0.442 186 L N -0.171 120.946 121.223 -0.177 0.000 1.955 186 L HA -0.158 4.181 4.340 -0.001 0.000 0.213 186 L C 1.951 178.663 176.870 -0.263 0.000 1.072 186 L CA 2.476 57.150 54.840 -0.278 0.000 0.755 186 L CB -1.139 40.652 42.059 -0.447 0.000 0.888 186 L HN 0.570 nan 8.230 nan 0.000 0.432 187 H N 0.319 119.368 119.070 -0.035 0.000 2.526 187 H HA 0.186 4.742 4.556 -0.001 0.000 0.274 187 H C -0.286 175.025 175.328 -0.027 0.000 0.999 187 H CA -0.174 55.858 56.048 -0.027 0.000 1.157 187 H CB 0.170 29.918 29.762 -0.024 0.000 1.407 187 H HN 0.132 nan 8.280 nan 0.000 0.568 188 K N 0.685 121.109 120.400 0.040 0.000 3.585 188 K HA -0.136 4.183 4.320 -0.001 0.000 0.275 188 K C -1.069 175.543 176.600 0.020 0.000 1.026 188 K CA 0.275 56.570 56.287 0.015 0.000 0.800 188 K CB -1.637 30.873 32.500 0.017 0.000 1.401 188 K HN 0.277 nan 8.250 nan 0.000 0.453 189 I N 1.056 121.633 120.570 0.012 0.000 2.441 189 I HA 0.141 4.310 4.170 -0.001 0.000 0.295 189 I C 1.369 177.479 176.117 -0.012 0.000 0.994 189 I CA -0.700 60.602 61.300 0.004 0.000 1.144 189 I CB 1.201 39.205 38.000 0.006 0.000 1.314 189 I HN 0.486 nan 8.210 nan 0.000 0.445 190 N N 3.762 122.456 118.700 -0.010 0.000 2.708 190 N HA -0.225 4.514 4.740 -0.001 0.000 0.249 190 N C 0.762 176.260 175.510 -0.020 0.000 1.097 190 N CA 0.551 53.592 53.050 -0.016 0.000 0.710 190 N CB -0.685 37.783 38.487 -0.030 0.000 1.032 190 N HN 0.675 nan 8.380 nan 0.000 0.551 191 I N -0.588 119.974 120.570 -0.013 0.000 2.353 191 I HA -0.170 4.000 4.170 -0.001 0.000 0.248 191 I C 1.304 177.413 176.117 -0.013 0.000 1.119 191 I CA 1.253 62.541 61.300 -0.021 0.000 1.417 191 I CB -0.159 37.829 38.000 -0.019 0.000 1.078 191 I HN 0.257 nan 8.210 nan 0.000 0.421 192 D N 0.064 120.471 120.400 0.012 0.000 2.310 192 D HA -0.116 4.523 4.640 -0.001 0.000 0.212 192 D C 2.058 178.344 176.300 -0.022 0.000 0.965 192 D CA 0.730 54.748 54.000 0.030 0.000 0.879 192 D CB 0.026 40.883 40.800 0.094 0.000 0.921 192 D HN 0.115 nan 8.370 nan 0.000 0.510 193 S N 0.025 115.711 115.700 -0.024 0.000 2.561 193 S HA 0.008 4.477 4.470 -0.001 0.000 0.225 193 S C 1.450 176.009 174.600 -0.069 0.000 0.977 193 S CA 0.101 58.274 58.200 -0.045 0.000 0.926 193 S CB 0.152 63.338 63.200 -0.024 0.000 0.769 193 S HN 0.173 nan 8.310 nan 0.000 0.533 194 L N 0.824 122.008 121.223 -0.065 0.000 2.463 194 L HA 0.411 4.750 4.340 -0.001 0.000 0.219 194 L C 1.495 178.325 176.870 -0.067 0.000 1.088 194 L CA 0.986 55.793 54.840 -0.054 0.000 0.849 194 L CB -0.222 41.810 42.059 -0.045 0.000 1.012 194 L HN 0.216 nan 8.230 nan 0.000 0.468 195 I N -0.582 119.928 120.570 -0.099 0.000 2.439 195 I HA -0.195 3.974 4.170 -0.001 0.000 0.251 195 I C 2.200 178.073 176.117 -0.406 0.000 1.139 195 I CA 1.074 62.291 61.300 -0.139 0.000 1.438 195 I CB -0.088 37.880 38.000 -0.053 0.000 1.085 195 I HN 0.365 nan 8.210 nan 0.000 0.427 196 E N 1.096 120.947 120.200 -0.581 0.000 2.358 196 E HA -0.102 4.247 4.350 -0.001 0.000 0.195 196 E C 2.157 178.592 176.600 -0.275 0.000 1.010 196 E CA 0.827 56.731 56.400 -0.827 0.000 0.856 196 E CB 0.067 29.394 29.700 -0.621 0.000 0.795 196 E HN 0.481 nan 8.360 nan 0.000 0.504 197 G N 1.571 110.305 108.800 -0.109 0.000 2.454 197 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.214 197 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.214 197 G C 1.542 176.510 174.900 0.113 0.000 1.217 197 G CA 0.718 45.866 45.100 0.081 0.000 0.799 197 G HN 0.223 nan 8.290 nan 0.000 0.538 198 I N 0.619 121.202 120.570 0.023 0.000 2.236 198 I HA -0.190 3.979 4.170 -0.001 0.000 0.249 198 I C 2.796 178.903 176.117 -0.015 0.000 1.102 198 I CA 1.104 62.416 61.300 0.020 0.000 1.365 198 I CB -0.244 37.762 38.000 0.011 0.000 1.051 198 I HN 0.147 nan 8.210 nan 0.000 0.420 199 E N 1.067 121.217 120.200 -0.084 0.000 1.998 199 E HA -0.167 4.183 4.350 -0.001 0.000 0.196 199 E C 1.702 178.243 176.600 -0.099 0.000 1.003 199 E CA 1.170 57.508 56.400 -0.103 0.000 0.829 199 E CB -0.271 29.337 29.700 -0.154 0.000 0.777 199 E HN 0.401 nan 8.360 nan 0.000 0.460 200 E N -0.312 119.795 120.200 -0.156 0.000 2.405 200 E HA -0.053 4.296 4.350 -0.001 0.000 0.194 200 E C 0.352 176.556 176.600 -0.659 0.000 1.149 200 E CA 0.333 56.523 56.400 -0.349 0.000 0.933 200 E CB -0.002 29.453 29.700 -0.408 0.000 1.028 200 E HN 0.353 nan 8.360 nan 0.000 0.487 201 Y N -1.344 118.937 120.300 -0.032 0.000 3.341 201 Y HA 0.117 4.666 4.550 -0.001 0.000 0.179 201 Y C 0.809 176.699 175.900 -0.017 0.000 0.929 201 Y CA -0.586 57.505 58.100 -0.015 0.000 1.758 201 Y CB 0.329 38.785 38.460 -0.007 0.000 1.446 201 Y HN -0.092 nan 8.280 nan 0.000 0.337 202 I N 3.945 124.599 120.570 0.141 0.000 2.382 202 I HA 0.083 4.252 4.170 -0.001 0.000 0.297 202 I C -0.123 175.993 176.117 -0.002 0.000 1.172 202 I CA -0.218 61.114 61.300 0.052 0.000 1.825 202 I CB -1.564 36.450 38.000 0.024 0.000 1.509 202 I HN 0.191 nan 8.210 nan 0.000 0.842 203 K N 2.228 122.625 120.400 -0.004 0.000 2.149 203 K HA 0.256 4.575 4.320 -0.001 0.000 0.245 203 K C 0.517 177.096 176.600 -0.035 0.000 1.024 203 K CA -0.345 55.924 56.287 -0.030 0.000 0.899 203 K CB 0.439 32.924 32.500 -0.025 0.000 1.038 203 K HN 0.227 nan 8.250 nan 0.000 0.496 204 T N 3.583 118.109 114.554 -0.046 0.000 2.727 204 T HA 0.170 4.519 4.350 -0.001 0.000 0.295 204 T C -2.211 172.480 174.700 -0.016 0.000 0.915 204 T CA -1.257 60.815 62.100 -0.046 0.000 1.066 204 T CB 0.253 69.081 68.868 -0.066 0.000 0.891 204 T HN 0.317 nan 8.240 nan 0.000 0.516 205 P HA 0.075 nan 4.420 nan 0.000 0.268 205 P C -0.434 176.895 177.300 0.048 0.000 1.204 205 P CA -0.566 62.552 63.100 0.029 0.000 0.768 205 P CB 0.241 31.951 31.700 0.017 0.000 0.842 206 Y N 3.833 124.121 120.300 -0.021 0.000 2.811 206 Y HA -0.011 4.538 4.550 -0.001 0.000 0.334 206 Y C 0.488 176.378 175.900 -0.016 0.000 1.247 206 Y CA 0.512 58.601 58.100 -0.018 0.000 1.526 206 Y CB 0.376 38.827 38.460 -0.015 0.000 1.284 206 Y HN 0.244 nan 8.280 nan 0.000 0.586 207 R N 4.266 124.336 120.500 -0.716 0.000 2.732 207 R HA 0.299 4.638 4.340 -0.001 0.000 0.278 207 R C -1.488 174.393 176.300 -0.698 0.000 0.976 207 R CA -1.033 54.769 56.100 -0.496 0.000 0.963 207 R CB 1.470 31.588 30.300 -0.303 0.000 1.150 207 R HN 0.730 nan 8.270 nan 0.000 0.478 208 D N 1.700 121.937 120.400 -0.272 0.000 2.542 208 D HA 0.209 4.848 4.640 -0.001 0.000 0.252 208 D C 0.257 176.502 176.300 -0.092 0.000 1.222 208 D CA -0.509 53.412 54.000 -0.131 0.000 0.895 208 D CB 1.107 41.949 40.800 0.070 0.000 1.207 208 D HN 0.172 nan 8.370 nan 0.000 0.558 209 L N 2.588 123.752 121.223 -0.099 0.000 2.465 209 L HA 0.046 4.386 4.340 -0.001 0.000 0.224 209 L C 2.192 179.024 176.870 -0.064 0.000 1.145 209 L CA 0.849 55.635 54.840 -0.089 0.000 0.834 209 L CB -0.660 41.351 42.059 -0.081 0.000 0.944 209 L HN 0.448 nan 8.230 nan 0.000 0.451 210 S N -1.331 114.350 115.700 -0.032 0.000 2.395 210 S HA -0.082 4.388 4.470 -0.001 0.000 0.225 210 S C 1.166 175.759 174.600 -0.012 0.000 1.027 210 S CA 0.083 58.275 58.200 -0.013 0.000 0.965 210 S CB -0.037 63.171 63.200 0.013 0.000 0.812 210 S HN 0.484 nan 8.310 nan 0.000 0.482 211 Q N 1.825 121.622 119.800 -0.004 0.000 2.414 211 Q HA -0.027 4.312 4.340 -0.001 0.000 0.288 211 Q C -0.180 175.808 176.000 -0.020 0.000 1.086 211 Q CA 0.307 56.114 55.803 0.007 0.000 0.943 211 Q CB 0.318 29.069 28.738 0.023 0.000 1.282 211 Q HN 0.307 nan 8.270 nan 0.000 0.438 212 K N 4.688 125.092 120.400 0.007 0.000 2.437 212 K HA 0.011 4.330 4.320 -0.001 0.000 0.277 212 K C -2.250 174.304 176.600 -0.077 0.000 1.073 212 K CA -1.032 55.252 56.287 -0.006 0.000 1.105 212 K CB 0.324 32.858 32.500 0.056 0.000 0.881 212 K HN 0.299 nan 8.250 nan 0.000 0.475 213 P HA -0.088 nan 4.420 nan 0.000 0.257 213 P C -1.004 176.057 177.300 -0.398 0.000 1.227 213 P CA -0.059 62.770 63.100 -0.453 0.000 0.981 213 P CB 0.244 31.570 31.700 -0.624 0.000 1.044 214 V N 2.887 122.654 119.914 -0.244 0.000 2.448 214 V HA 0.574 4.694 4.120 -0.001 0.000 0.295 214 V C -0.280 175.819 176.094 0.008 0.000 1.025 214 V CA -0.725 61.534 62.300 -0.068 0.000 0.859 214 V CB 2.001 33.691 31.823 -0.222 0.000 0.988 214 V HN 0.265 nan 8.190 nan 0.000 0.431 215 M N 4.865 124.644 119.600 0.299 0.000 2.513 215 M HA 0.685 5.164 4.480 -0.001 0.000 0.250 215 M C -1.293 174.914 176.300 -0.155 0.000 1.145 215 M CA -0.967 54.416 55.300 0.139 0.000 0.948 215 M CB 1.847 34.517 32.600 0.117 0.000 1.405 215 M HN 0.857 nan 8.290 nan 0.000 0.546 216 L N 1.472 122.594 121.223 -0.168 0.000 2.596 216 L HA 0.335 4.675 4.340 -0.001 0.000 0.265 216 L C -1.541 175.228 176.870 -0.169 0.000 0.962 216 L CA -0.616 54.092 54.840 -0.219 0.000 0.891 216 L CB 1.661 43.583 42.059 -0.229 0.000 1.248 216 L HN 0.358 nan 8.230 nan 0.000 0.410 217 V N 6.482 126.294 119.914 -0.170 0.000 2.409 217 V HA 0.052 4.171 4.120 -0.001 0.000 0.270 217 V C 1.137 177.165 176.094 -0.110 0.000 1.019 217 V CA 0.643 62.855 62.300 -0.147 0.000 1.066 217 V CB 0.677 32.412 31.823 -0.146 0.000 1.021 217 V HN 0.715 nan 8.190 nan 0.000 0.476 218 I N 3.405 123.917 120.570 -0.096 0.000 3.854 218 I HA 0.263 4.433 4.170 -0.001 0.000 0.312 218 I C 0.972 177.067 176.117 -0.037 0.000 1.273 218 I CA 0.201 61.464 61.300 -0.062 0.000 1.298 218 I CB 0.321 38.286 38.000 -0.058 0.000 1.071 218 I HN 0.533 nan 8.210 nan 0.000 0.428 219 R N 1.014 121.488 120.500 -0.043 0.000 2.566 219 R HA 0.440 4.780 4.340 -0.001 0.000 0.271 219 R C -1.228 175.038 176.300 -0.057 0.000 1.071 219 R CA -0.325 55.788 56.100 0.023 0.000 0.915 219 R CB 1.636 32.008 30.300 0.119 0.000 1.228 219 R HN 0.071 nan 8.270 nan 0.000 0.449 220 S N 3.297 118.988 115.700 -0.015 0.000 2.549 220 S HA 0.944 5.414 4.470 -0.001 0.000 0.280 220 S C -0.965 173.626 174.600 -0.015 0.000 1.109 220 S CA -0.528 57.557 58.200 -0.191 0.000 0.905 220 S CB 1.363 64.478 63.200 -0.142 0.000 1.081 220 S HN 0.718 nan 8.310 nan 0.000 0.477 221 F N -1.163 118.749 119.950 -0.064 0.000 2.944 221 F HA 0.689 5.216 4.527 -0.001 0.000 0.324 221 F C -1.823 173.942 175.800 -0.057 0.000 1.151 221 F CA -1.016 56.951 58.000 -0.055 0.000 0.883 221 F CB 0.143 39.111 39.000 -0.053 0.000 1.341 221 F HN 0.578 nan 8.300 nan 0.000 0.456 222 D N 0.618 121.172 120.400 0.257 0.000 2.217 222 D HA 0.506 5.145 4.640 -0.001 0.000 0.243 222 D C 0.639 177.070 176.300 0.218 0.000 1.054 222 D CA -0.422 53.662 54.000 0.139 0.000 0.838 222 D CB 2.252 43.085 40.800 0.055 0.000 1.162 222 D HN 0.706 nan 8.370 nan 0.000 0.472 223 V N 1.032 121.037 119.914 0.152 0.000 3.174 223 V HA 0.191 4.311 4.120 -0.001 0.000 0.254 223 V C 0.654 176.771 176.094 0.038 0.000 1.120 223 V CA -0.254 62.121 62.300 0.124 0.000 1.114 223 V CB -0.763 31.125 31.823 0.109 0.000 0.756 223 V HN 0.408 nan 8.190 nan 0.000 0.467 224 N N 2.940 121.646 118.700 0.011 0.000 2.217 224 N HA 0.036 4.775 4.740 -0.001 0.000 0.268 224 N C -0.215 175.294 175.510 -0.003 0.000 1.290 224 N CA 0.826 53.869 53.050 -0.012 0.000 0.831 224 N CB 0.453 38.923 38.487 -0.029 0.000 1.057 224 N HN 0.489 nan 8.380 nan 0.000 0.481 225 K N 2.872 123.268 120.400 -0.007 0.000 2.110 225 K HA 0.409 4.728 4.320 -0.001 0.000 0.263 225 K C -2.410 174.189 176.600 -0.001 0.000 0.975 225 K CA -1.919 54.365 56.287 -0.005 0.000 0.895 225 K CB 0.673 33.168 32.500 -0.008 0.000 1.060 225 K HN 0.225 nan 8.250 nan 0.000 0.448 226 P HA 0.065 nan 4.420 nan 0.000 0.258 226 P C 0.023 177.327 177.300 0.006 0.000 1.187 226 P CA 0.785 63.888 63.100 0.005 0.000 0.767 226 P CB 0.552 32.253 31.700 0.002 0.000 0.770 227 G N 1.721 110.528 108.800 0.012 0.000 2.260 227 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.179 227 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.179 227 G C 0.214 175.124 174.900 0.018 0.000 1.002 227 G CA -0.433 44.675 45.100 0.013 0.000 0.677 227 G HN 0.511 nan 8.290 nan 0.000 0.486 228 T N 2.041 116.605 114.554 0.018 0.000 2.769 228 T HA 0.328 4.678 4.350 -0.001 0.000 0.293 228 T C 0.522 175.253 174.700 0.051 0.000 0.931 228 T CA 0.411 62.523 62.100 0.020 0.000 1.139 228 T CB 1.300 70.168 68.868 -0.000 0.000 0.881 228 T HN 0.267 nan 8.240 nan 0.000 0.532 229 Q N 4.239 124.077 119.800 0.064 0.000 3.207 229 Q HA 0.187 4.527 4.340 -0.001 0.000 0.335 229 Q C 0.019 176.142 176.000 0.205 0.000 1.374 229 Q CA -0.328 55.540 55.803 0.108 0.000 1.023 229 Q CB -0.484 28.299 28.738 0.075 0.000 1.576 229 Q HN 0.797 nan 8.270 nan 0.000 0.515 230 F N 0.949 120.897 119.950 -0.003 0.000 2.192 230 F HA -0.579 3.947 4.527 -0.001 0.000 0.317 230 F C 1.212 177.009 175.800 -0.005 0.000 1.454 230 F CA 2.398 60.396 58.000 -0.003 0.000 0.932 230 F CB -1.055 37.945 39.000 -0.001 0.000 4.108 230 F HN 0.773 nan 8.300 nan 0.000 0.138 231 N N -0.376 118.530 118.700 0.342 0.000 1.188 231 N HA -0.309 4.430 4.740 -0.001 0.000 0.128 231 N C -0.276 175.207 175.510 -0.046 0.000 0.759 231 N CA 1.314 54.459 53.050 0.159 0.000 0.905 231 N CB -1.264 37.284 38.487 0.103 0.000 1.156 231 N HN 0.628 nan 8.380 nan 0.000 0.553 232 E N 1.809 121.985 120.200 -0.039 0.000 2.594 232 E HA 0.120 4.470 4.350 -0.001 0.000 0.300 232 E C -0.399 176.130 176.600 -0.119 0.000 1.568 232 E CA -0.042 56.310 56.400 -0.079 0.000 1.811 232 E CB -0.880 28.793 29.700 -0.044 0.000 1.458 232 E HN 0.340 nan 8.360 nan 0.000 0.470 233 L N -1.168 119.939 121.223 -0.193 0.000 2.426 233 L HA 0.285 4.624 4.340 -0.001 0.000 0.271 233 L C 0.351 177.108 176.870 -0.187 0.000 1.169 233 L CA -0.507 54.220 54.840 -0.189 0.000 0.836 233 L CB 0.683 42.590 42.059 -0.253 0.000 1.112 233 L HN -0.314 nan 8.230 nan 0.000 0.465 234 K N 2.853 123.168 120.400 -0.143 0.000 2.326 234 K HA 0.303 4.622 4.320 -0.001 0.000 0.275 234 K C 0.531 177.040 176.600 -0.152 0.000 1.018 234 K CA 0.357 56.557 56.287 -0.146 0.000 0.962 234 K CB 1.359 33.793 32.500 -0.110 0.000 0.953 234 K HN 0.957 nan 8.250 nan 0.000 0.475 235 G N 0.808 109.501 108.800 -0.178 0.000 2.529 235 G HA2 0.252 4.211 3.960 -0.001 0.000 0.277 235 G HA3 0.252 4.211 3.960 -0.001 0.000 0.277 235 G C 0.171 174.989 174.900 -0.136 0.000 1.383 235 G CA -0.274 44.733 45.100 -0.155 0.000 1.050 235 G HN 0.540 nan 8.290 nan 0.000 0.526 236 G N -2.368 106.354 108.800 -0.130 0.000 2.569 236 G HA2 0.434 4.394 3.960 -0.001 0.000 0.249 236 G HA3 0.434 4.394 3.960 -0.001 0.000 0.249 236 G C -0.947 173.811 174.900 -0.236 0.000 1.216 236 G CA -0.243 44.763 45.100 -0.157 0.000 0.845 236 G HN 0.638 nan 8.290 nan 0.000 0.568 237 V N 1.883 121.567 119.914 -0.384 0.000 2.407 237 V HA 0.328 4.448 4.120 -0.001 0.000 0.291 237 V C -0.191 175.468 176.094 -0.725 0.000 1.018 237 V CA -0.441 61.520 62.300 -0.564 0.000 0.842 237 V CB 1.458 32.865 31.823 -0.694 0.000 0.996 237 V HN 0.586 nan 8.190 nan 0.000 0.426 238 I N 4.853 125.141 120.570 -0.470 0.000 2.330 238 I HA 0.482 4.651 4.170 -0.001 0.000 0.286 238 I C 1.085 177.004 176.117 -0.330 0.000 1.025 238 I CA -0.019 61.046 61.300 -0.391 0.000 1.197 238 I CB 1.419 39.248 38.000 -0.286 0.000 1.358 238 I HN 0.713 nan 8.210 nan 0.000 0.467 239 G N 3.790 112.413 108.800 -0.295 0.000 2.535 239 G HA2 0.737 4.696 3.960 -0.001 0.000 0.282 239 G HA3 0.737 4.696 3.960 -0.001 0.000 0.282 239 G C 0.006 174.804 174.900 -0.169 0.000 1.350 239 G CA 0.173 45.163 45.100 -0.185 0.000 1.039 239 G HN 0.910 nan 8.290 nan 0.000 0.509 240 G N -2.045 106.662 108.800 -0.155 0.000 2.353 240 G HA2 0.481 4.440 3.960 -0.001 0.000 0.424 240 G HA3 0.481 4.440 3.960 -0.001 0.000 0.424 240 G C -0.429 174.388 174.900 -0.137 0.000 1.320 240 G CA 0.190 45.209 45.100 -0.136 0.000 0.995 240 G HN 1.825 nan 8.290 nan 0.000 0.580 241 S N -0.654 114.987 115.700 -0.098 0.000 2.473 241 S HA 0.752 5.221 4.470 -0.001 0.000 0.307 241 S C 0.143 174.711 174.600 -0.054 0.000 1.094 241 S CA -0.837 57.330 58.200 -0.056 0.000 1.070 241 S CB 1.497 64.689 63.200 -0.013 0.000 1.019 241 S HN 0.827 nan 8.310 nan 0.000 0.480 242 I N 3.437 123.994 120.570 -0.021 0.000 2.556 242 I HA 0.065 4.235 4.170 -0.001 0.000 0.284 242 I C 0.537 176.631 176.117 -0.038 0.000 1.114 242 I CA -0.337 60.957 61.300 -0.010 0.000 1.418 242 I CB 0.512 38.526 38.000 0.023 0.000 1.394 242 I HN 0.651 nan 8.210 nan 0.000 0.552 243 I N 4.566 125.089 120.570 -0.078 0.000 2.556 243 I HA -0.047 4.123 4.170 -0.001 0.000 0.251 243 I C 0.969 177.067 176.117 -0.032 0.000 1.105 243 I CA 1.144 62.410 61.300 -0.055 0.000 1.436 243 I CB -0.155 37.793 38.000 -0.086 0.000 1.139 243 I HN 0.669 nan 8.210 nan 0.000 0.438 244 Q N -1.421 118.342 119.800 -0.061 0.000 2.587 244 Q HA 0.601 4.940 4.340 -0.001 0.000 0.293 244 Q C 0.572 176.492 176.000 -0.133 0.000 1.083 244 Q CA -0.532 55.239 55.803 -0.054 0.000 0.792 244 Q CB 1.447 30.194 28.738 0.014 0.000 1.484 244 Q HN 0.208 nan 8.270 nan 0.000 0.446 245 G N 0.385 109.105 108.800 -0.133 0.000 2.611 245 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.301 245 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.301 245 G C -0.398 174.353 174.900 -0.248 0.000 1.233 245 G CA 1.163 46.144 45.100 -0.199 0.000 0.993 245 G HN 1.579 nan 8.290 nan 0.000 0.553 246 L N -4.478 116.499 121.223 -0.410 0.000 3.119 246 L HA 0.849 5.188 4.340 -0.001 0.000 0.283 246 L C -1.096 175.394 176.870 -0.634 0.000 1.028 246 L CA -1.373 53.246 54.840 -0.368 0.000 0.975 246 L CB 0.992 42.951 42.059 -0.166 0.000 1.543 246 L HN 0.880 nan 8.230 nan 0.000 0.390 247 F N 0.258 120.186 119.950 -0.037 0.000 2.579 247 F HA 0.652 5.178 4.527 -0.001 0.000 0.325 247 F C -0.079 175.712 175.800 -0.015 0.000 1.162 247 F CA -0.553 57.427 58.000 -0.032 0.000 0.946 247 F CB 2.158 41.125 39.000 -0.054 0.000 1.211 247 F HN 0.411 nan 8.300 nan 0.000 0.447 248 K N 1.771 122.273 120.400 0.170 0.000 2.090 248 K HA 0.580 4.900 4.320 -0.001 0.000 0.250 248 K C -0.443 176.227 176.600 0.117 0.000 1.004 248 K CA -0.948 55.409 56.287 0.116 0.000 0.919 248 K CB 1.287 33.834 32.500 0.077 0.000 1.045 248 K HN 0.245 nan 8.250 nan 0.000 0.471 249 V N 1.968 121.936 119.914 0.091 0.000 2.872 249 V HA -0.079 4.041 4.120 -0.001 0.000 0.307 249 V C -0.262 175.878 176.094 0.078 0.000 1.072 249 V CA 0.310 62.658 62.300 0.080 0.000 1.148 249 V CB 0.079 31.944 31.823 0.070 0.000 0.954 249 V HN 0.816 nan 8.190 nan 0.000 0.490 250 D N 2.359 122.811 120.400 0.087 0.000 2.812 250 D HA -0.155 4.484 4.640 -0.001 0.000 0.237 250 D C -0.140 176.191 176.300 0.051 0.000 1.162 250 D CA 0.966 55.007 54.000 0.069 0.000 0.740 250 D CB -0.658 40.176 40.800 0.057 0.000 1.000 250 D HN 0.703 nan 8.370 nan 0.000 0.416 251 Q N 0.650 120.485 119.800 0.059 0.000 2.303 251 Q HA 0.143 4.482 4.340 -0.001 0.000 0.267 251 Q C -0.527 175.509 176.000 0.060 0.000 1.011 251 Q CA -0.868 54.982 55.803 0.078 0.000 0.740 251 Q CB 1.380 30.210 28.738 0.153 0.000 1.250 251 Q HN 0.116 nan 8.270 nan 0.000 0.458 252 E N 2.745 122.973 120.200 0.047 0.000 2.694 252 E HA -0.017 4.333 4.350 -0.001 0.000 0.250 252 E C -0.103 176.549 176.600 0.087 0.000 0.963 252 E CA 0.709 57.143 56.400 0.055 0.000 0.949 252 E CB -0.092 29.644 29.700 0.059 0.000 0.911 252 E HN 0.385 nan 8.360 nan 0.000 0.500 253 I N -0.663 119.934 120.570 0.045 0.000 3.042 253 I HA 0.507 4.676 4.170 -0.001 0.000 0.310 253 I C -0.532 175.547 176.117 -0.063 0.000 1.117 253 I CA -1.105 60.186 61.300 -0.015 0.000 1.003 253 I CB 1.762 39.633 38.000 -0.215 0.000 1.228 253 I HN 0.242 nan 8.210 nan 0.000 0.443 254 K N 2.147 122.448 120.400 -0.166 0.000 2.397 254 K HA 0.787 5.107 4.320 -0.001 0.000 0.253 254 K C -1.554 174.860 176.600 -0.309 0.000 0.932 254 K CA -0.883 55.154 56.287 -0.416 0.000 0.795 254 K CB 2.284 34.391 32.500 -0.656 0.000 1.159 254 K HN 0.455 nan 8.250 nan 0.000 0.424 255 V N 4.466 124.192 119.914 -0.314 0.000 2.488 255 V HA 0.277 4.397 4.120 -0.001 0.000 0.277 255 V C -0.143 175.844 176.094 -0.179 0.000 1.046 255 V CA -0.457 61.713 62.300 -0.216 0.000 0.986 255 V CB 0.308 32.025 31.823 -0.177 0.000 0.989 255 V HN 0.615 nan 8.190 nan 0.000 0.475 256 L N 6.196 127.339 121.223 -0.133 0.000 2.381 256 L HA 0.447 4.786 4.340 -0.001 0.000 0.268 256 L C -1.904 174.915 176.870 -0.085 0.000 0.997 256 L CA -1.723 53.061 54.840 -0.092 0.000 0.818 256 L CB 2.445 44.466 42.059 -0.063 0.000 1.310 256 L HN 0.324 nan 8.230 nan 0.000 0.416 257 P HA -0.069 nan 4.420 nan 0.000 0.225 257 P C 0.973 178.284 177.300 0.019 0.000 1.148 257 P CA 1.358 64.410 63.100 -0.080 0.000 0.779 257 P CB 0.402 31.950 31.700 -0.253 0.000 0.780 258 G N -0.622 108.186 108.800 0.013 0.000 4.492 258 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.265 258 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.265 258 G C -0.641 174.288 174.900 0.048 0.000 1.702 258 G CA 0.016 45.113 45.100 -0.005 0.000 1.266 258 G HN 0.496 nan 8.290 nan 0.000 0.643 259 L N 1.129 122.396 121.223 0.074 0.000 2.436 259 L HA 0.847 5.186 4.340 -0.001 0.000 0.268 259 L C 0.011 176.782 176.870 -0.165 0.000 0.974 259 L CA -0.828 54.006 54.840 -0.011 0.000 0.826 259 L CB 1.937 43.981 42.059 -0.024 0.000 1.291 259 L HN 0.733 nan 8.230 nan 0.000 0.406 260 R N 4.248 124.534 120.500 -0.357 0.000 2.407 260 R HA 0.734 5.073 4.340 -0.001 0.000 0.303 260 R C -1.942 174.156 176.300 -0.336 0.000 0.981 260 R CA -0.487 55.166 56.100 -0.745 0.000 0.905 260 R CB 1.668 31.481 30.300 -0.813 0.000 1.099 260 R HN 0.572 nan 8.270 nan 0.000 0.459 261 V N 4.956 124.707 119.914 -0.271 0.000 2.488 261 V HA 0.184 4.304 4.120 -0.001 0.000 0.293 261 V C -0.062 175.989 176.094 -0.071 0.000 1.027 261 V CA -0.612 61.618 62.300 -0.117 0.000 0.862 261 V CB 1.551 33.337 31.823 -0.062 0.000 1.008 261 V HN 0.928 nan 8.190 nan 0.000 0.428 262 E N 2.129 122.299 120.200 -0.049 0.000 2.463 262 E HA 0.119 4.468 4.350 -0.001 0.000 0.193 262 E C 0.669 177.263 176.600 -0.010 0.000 1.041 262 E CA -0.370 56.020 56.400 -0.016 0.000 0.879 262 E CB 0.524 30.222 29.700 -0.003 0.000 0.997 262 E HN 0.381 nan 8.360 nan 0.000 0.478 263 K N 1.907 122.299 120.400 -0.014 0.000 2.453 263 K HA -0.103 4.217 4.320 -0.001 0.000 0.280 263 K C 0.257 176.854 176.600 -0.006 0.000 1.045 263 K CA 0.560 56.842 56.287 -0.008 0.000 1.059 263 K CB 0.610 33.105 32.500 -0.008 0.000 0.901 263 K HN 0.081 nan 8.250 nan 0.000 0.475 264 Q N 2.243 122.040 119.800 -0.004 0.000 2.504 264 Q HA -0.153 4.186 4.340 -0.001 0.000 0.269 264 Q C 0.296 176.292 176.000 -0.006 0.000 0.970 264 Q CA 1.730 57.530 55.803 -0.005 0.000 1.064 264 Q CB -1.966 26.769 28.738 -0.005 0.000 1.355 264 Q HN 1.090 nan 8.270 nan 0.000 0.557 265 G N -0.112 108.685 108.800 -0.004 0.000 2.321 265 G HA2 -0.391 3.569 3.960 -0.001 0.000 0.287 265 G HA3 -0.391 3.569 3.960 -0.001 0.000 0.287 265 G C 0.760 175.654 174.900 -0.010 0.000 1.018 265 G CA 0.746 45.843 45.100 -0.004 0.000 0.855 265 G HN 0.389 nan 8.290 nan 0.000 0.507 266 K N -0.483 119.911 120.400 -0.010 0.000 2.067 266 K HA 0.233 4.553 4.320 -0.001 0.000 0.203 266 K C 1.710 178.303 176.600 -0.011 0.000 1.048 266 K CA 0.827 57.103 56.287 -0.018 0.000 0.954 266 K CB -0.314 32.180 32.500 -0.011 0.000 0.737 266 K HN 0.965 nan 8.250 nan 0.000 0.444 267 V N 1.823 121.746 119.914 0.016 0.000 5.998 267 V HA -0.188 3.931 4.120 -0.001 0.000 0.253 267 V C -0.235 175.959 176.094 0.167 0.000 0.630 267 V CA 0.665 63.010 62.300 0.074 0.000 0.750 267 V CB -2.124 29.774 31.823 0.125 0.000 0.744 267 V HN 0.350 nan 8.190 nan 0.000 0.481 268 S N 1.979 117.750 115.700 0.119 0.000 2.526 268 S HA 0.832 5.301 4.470 -0.001 0.000 0.293 268 S C -0.980 173.734 174.600 0.190 0.000 1.092 268 S CA -0.607 57.758 58.200 0.274 0.000 0.980 268 S CB 1.393 64.682 63.200 0.148 0.000 1.048 268 S HN 0.410 nan 8.310 nan 0.000 0.483 269 Y N 2.224 122.685 120.300 0.269 0.000 2.335 269 Y HA 0.420 4.969 4.550 -0.001 0.000 0.339 269 Y C 0.692 176.653 175.900 0.101 0.000 0.987 269 Y CA -0.661 57.523 58.100 0.140 0.000 1.140 269 Y CB 0.973 39.475 38.460 0.070 0.000 1.173 269 Y HN 0.585 nan 8.280 nan 0.000 0.486 270 E N 5.407 125.699 120.200 0.154 0.000 2.214 270 E HA 0.373 4.722 4.350 -0.001 0.000 0.274 270 E C -2.535 174.098 176.600 0.056 0.000 0.977 270 E CA -2.287 54.182 56.400 0.115 0.000 0.827 270 E CB 1.163 30.919 29.700 0.093 0.000 1.130 270 E HN 0.317 nan 8.360 nan 0.000 0.394 271 P HA 0.087 nan 4.420 nan 0.000 0.272 271 P C -0.659 176.444 177.300 -0.328 0.000 1.223 271 P CA 0.137 63.105 63.100 -0.219 0.000 0.784 271 P CB 0.530 32.011 31.700 -0.366 0.000 0.923 272 I N 2.706 123.035 120.570 -0.402 0.000 2.330 272 I HA 0.300 4.470 4.170 -0.001 0.000 0.286 272 I C -0.203 175.687 176.117 -0.379 0.000 1.025 272 I CA -0.495 60.642 61.300 -0.271 0.000 1.197 272 I CB 0.107 38.018 38.000 -0.149 0.000 1.358 272 I HN 0.149 nan 8.210 nan 0.000 0.467 273 F N 4.142 124.080 119.950 -0.021 0.000 2.399 273 F HA 0.671 5.197 4.527 -0.001 0.000 0.334 273 F C 0.721 176.499 175.800 -0.038 0.000 1.097 273 F CA -0.206 57.776 58.000 -0.030 0.000 1.076 273 F CB 1.833 40.819 39.000 -0.024 0.000 1.162 273 F HN 0.371 nan 8.300 nan 0.000 0.495 274 T N 1.257 115.887 114.554 0.128 0.000 2.676 274 T HA 0.349 4.699 4.350 -0.001 0.000 0.308 274 T C -1.082 173.622 174.700 0.006 0.000 1.740 274 T CA -1.002 61.127 62.100 0.049 0.000 0.982 274 T CB 0.885 69.781 68.868 0.048 0.000 1.724 274 T HN 0.446 nan 8.240 nan 0.000 0.497 275 K N 0.674 121.057 120.400 -0.028 0.000 2.632 275 K HA 0.826 5.145 4.320 -0.001 0.000 0.267 275 K C -0.400 176.282 176.600 0.136 0.000 1.028 275 K CA -0.624 55.640 56.287 -0.039 0.000 1.045 275 K CB 0.568 32.840 32.500 -0.379 0.000 1.400 275 K HN 0.486 nan 8.250 nan 0.000 0.522 276 I N 0.306 120.970 120.570 0.155 0.000 2.646 276 I HA 0.205 4.375 4.170 -0.001 0.000 0.299 276 I C 0.117 176.335 176.117 0.169 0.000 1.036 276 I CA -0.209 61.156 61.300 0.108 0.000 1.074 276 I CB 2.250 40.264 38.000 0.024 0.000 1.258 276 I HN 0.865 nan 8.210 nan 0.000 0.430 277 S N 1.164 116.889 115.700 0.042 0.000 3.330 277 S HA 0.042 4.512 4.470 -0.001 0.000 0.259 277 S C 1.292 175.868 174.600 -0.041 0.000 1.095 277 S CA 0.218 58.408 58.200 -0.016 0.000 0.841 277 S CB 0.368 63.452 63.200 -0.192 0.000 0.890 277 S HN 0.498 nan 8.310 nan 0.000 0.446 278 S N 1.236 116.896 115.700 -0.067 0.000 2.309 278 S HA 0.391 4.861 4.470 -0.001 0.000 0.206 278 S C 0.604 175.192 174.600 -0.021 0.000 1.028 278 S CA 0.723 58.890 58.200 -0.056 0.000 0.972 278 S CB -0.869 62.281 63.200 -0.083 0.000 0.961 278 S HN 0.653 nan 8.310 nan 0.000 0.449 279 I N 2.384 122.929 120.570 -0.043 0.000 7.277 279 I HA -0.236 3.933 4.170 -0.001 0.000 0.126 279 I C -0.316 175.841 176.117 0.066 0.000 1.720 279 I CA 0.279 61.567 61.300 -0.019 0.000 2.268 279 I CB -1.338 36.687 38.000 0.042 0.000 3.404 279 I HN 0.491 nan 8.210 nan 0.000 0.234 280 R N 3.246 123.758 120.500 0.019 0.000 2.604 280 R HA 0.529 4.869 4.340 -0.001 0.000 0.281 280 R C -0.940 175.416 176.300 0.093 0.000 1.020 280 R CA -0.939 55.265 56.100 0.173 0.000 0.899 280 R CB 0.924 31.280 30.300 0.093 0.000 1.205 280 R HN -0.006 nan 8.270 nan 0.000 0.450 281 F N 3.219 123.353 119.950 0.306 0.000 2.662 281 F HA 0.205 4.731 4.527 -0.001 0.000 0.365 281 F C 1.711 177.604 175.800 0.156 0.000 1.222 281 F CA 1.571 59.689 58.000 0.196 0.000 1.315 281 F CB 0.176 39.322 39.000 0.244 0.000 1.711 281 F HN 1.131 nan 8.300 nan 0.000 0.651 282 G N 1.583 110.488 108.800 0.175 0.000 5.206 282 G HA2 -0.495 3.464 3.960 -0.001 0.000 0.328 282 G HA3 -0.495 3.464 3.960 -0.001 0.000 0.328 282 G C 1.062 176.034 174.900 0.120 0.000 1.382 282 G CA 0.853 46.034 45.100 0.135 0.000 0.994 282 G HN 0.498 nan 8.290 nan 0.000 0.800 283 D N 1.575 122.061 120.400 0.142 0.000 2.414 283 D HA 0.255 4.895 4.640 -0.001 0.000 0.237 283 D C 0.973 177.306 176.300 0.055 0.000 0.975 283 D CA 1.010 55.062 54.000 0.086 0.000 0.917 283 D CB -0.627 40.221 40.800 0.081 0.000 1.061 283 D HN 0.718 nan 8.370 nan 0.000 0.480 284 E N 0.934 121.193 120.200 0.099 0.000 2.415 284 E HA 0.272 4.622 4.350 -0.001 0.000 0.263 284 E C -0.553 175.888 176.600 -0.264 0.000 0.995 284 E CA 0.067 56.421 56.400 -0.076 0.000 0.915 284 E CB 0.495 30.248 29.700 0.089 0.000 0.951 284 E HN 0.189 nan 8.360 nan 0.000 0.449 285 E N 1.897 121.787 120.200 -0.517 0.000 2.248 285 E HA 0.563 4.912 4.350 -0.001 0.000 0.272 285 E C -1.007 175.069 176.600 -0.873 0.000 1.008 285 E CA -0.360 55.784 56.400 -0.426 0.000 0.856 285 E CB 0.774 30.349 29.700 -0.209 0.000 1.120 285 E HN 0.306 nan 8.360 nan 0.000 0.397 286 F N 0.544 120.540 119.950 0.077 0.000 2.628 286 F HA 0.208 4.735 4.527 -0.001 0.000 0.309 286 F C 0.994 176.827 175.800 0.054 0.000 1.108 286 F CA -1.104 56.944 58.000 0.080 0.000 0.971 286 F CB 1.278 40.361 39.000 0.138 0.000 1.279 286 F HN 0.318 nan 8.300 nan 0.000 0.441 287 K N 1.378 121.909 120.400 0.219 0.000 2.442 287 K HA -0.054 4.266 4.320 -0.001 0.000 0.198 287 K C -0.268 176.415 176.600 0.139 0.000 1.044 287 K CA 1.506 57.875 56.287 0.136 0.000 0.948 287 K CB 0.023 32.583 32.500 0.100 0.000 0.762 287 K HN 0.947 nan 8.250 nan 0.000 0.472 288 E N -1.501 118.809 120.200 0.183 0.000 2.432 288 E HA 0.581 4.930 4.350 -0.001 0.000 0.279 288 E C -1.894 174.780 176.600 0.123 0.000 1.099 288 E CA -1.061 55.418 56.400 0.132 0.000 0.859 288 E CB 0.902 30.655 29.700 0.088 0.000 1.402 288 E HN 0.045 nan 8.360 nan 0.000 0.451 289 A N 0.924 123.792 122.820 0.079 0.000 2.486 289 A HA 0.694 5.013 4.320 -0.001 0.000 0.300 289 A C -1.151 176.453 177.584 0.033 0.000 1.048 289 A CA -0.826 51.244 52.037 0.054 0.000 0.696 289 A CB 1.633 20.617 19.000 -0.026 0.000 1.278 289 A HN 0.498 nan 8.150 nan 0.000 0.405 290 K N 0.950 121.372 120.400 0.038 0.000 2.316 290 K HA 0.620 4.939 4.320 -0.001 0.000 0.234 290 K C -2.850 173.766 176.600 0.027 0.000 1.054 290 K CA -2.157 54.124 56.287 -0.010 0.000 0.879 290 K CB 0.942 33.414 32.500 -0.047 0.000 1.252 290 K HN 0.334 nan 8.250 nan 0.000 0.471 291 P HA 0.067 nan 4.420 nan 0.000 0.263 291 P C -0.754 176.558 177.300 0.020 0.000 1.195 291 P CA 0.509 63.609 63.100 -0.000 0.000 0.762 291 P CB 0.344 32.023 31.700 -0.034 0.000 0.799 292 G N 1.730 110.572 108.800 0.070 0.000 2.944 292 G HA2 0.500 4.460 3.960 -0.001 0.000 0.471 292 G HA3 0.500 4.460 3.960 -0.001 0.000 0.471 292 G C -0.291 174.710 174.900 0.169 0.000 1.388 292 G CA 0.096 45.229 45.100 0.055 0.000 1.087 292 G HN 0.818 nan 8.290 nan 0.000 0.596 293 G N -0.566 108.358 108.800 0.206 0.000 2.756 293 G HA2 0.258 4.217 3.960 -0.001 0.000 0.678 293 G HA3 0.258 4.217 3.960 -0.001 0.000 0.678 293 G C -0.560 174.556 174.900 0.361 0.000 1.349 293 G CA -0.246 45.081 45.100 0.378 0.000 0.847 293 G HN 1.658 nan 8.290 nan 0.000 0.548 294 L N 0.771 122.030 121.223 0.059 0.000 2.352 294 L HA 0.520 4.859 4.340 -0.001 0.000 0.272 294 L C 1.009 177.765 176.870 -0.190 0.000 1.109 294 L CA -0.281 54.436 54.840 -0.205 0.000 0.952 294 L CB 0.773 42.486 42.059 -0.576 0.000 1.314 294 L HN 0.873 nan 8.230 nan 0.000 0.427 295 V N 3.028 122.647 119.914 -0.491 0.000 2.583 295 V HA 0.763 4.882 4.120 -0.001 0.000 0.287 295 V C 0.420 176.253 176.094 -0.436 0.000 1.051 295 V CA -0.451 61.276 62.300 -0.954 0.000 1.010 295 V CB 1.462 32.396 31.823 -1.482 0.000 0.988 295 V HN 0.746 nan 8.190 nan 0.000 0.478 296 A N 8.193 130.829 122.820 -0.306 0.000 2.252 296 A HA 0.676 4.996 4.320 -0.001 0.000 0.309 296 A C -0.410 177.055 177.584 -0.199 0.000 1.285 296 A CA -0.621 51.303 52.037 -0.188 0.000 0.900 296 A CB 0.115 19.076 19.000 -0.065 0.000 1.157 296 A HN 0.715 nan 8.150 nan 0.000 0.536 297 I N 2.930 123.363 120.570 -0.227 0.000 2.331 297 I HA 0.333 4.502 4.170 -0.001 0.000 0.292 297 I C 0.949 176.939 176.117 -0.211 0.000 0.998 297 I CA -0.049 61.126 61.300 -0.209 0.000 1.267 297 I CB 0.924 38.778 38.000 -0.244 0.000 1.386 297 I HN 0.673 nan 8.210 nan 0.000 0.476 298 G N 4.629 113.330 108.800 -0.165 0.000 2.338 298 G HA2 0.575 4.535 3.960 -0.001 0.000 0.298 298 G HA3 0.575 4.535 3.960 -0.001 0.000 0.298 298 G C -0.111 174.702 174.900 -0.145 0.000 1.140 298 G CA -0.185 44.813 45.100 -0.171 0.000 0.860 298 G HN 0.658 nan 8.290 nan 0.000 0.470 299 T N -0.765 113.701 114.554 -0.147 0.000 2.908 299 T HA 0.342 4.691 4.350 -0.001 0.000 0.290 299 T C 0.356 175.027 174.700 -0.049 0.000 1.034 299 T CA -0.769 61.300 62.100 -0.051 0.000 1.010 299 T CB 1.391 70.218 68.868 -0.067 0.000 1.068 299 T HN 0.410 nan 8.240 nan 0.000 0.481 300 Y N 0.605 120.859 120.300 -0.077 0.000 2.665 300 Y HA 0.216 4.765 4.550 -0.001 0.000 0.320 300 Y C 1.058 176.921 175.900 -0.061 0.000 1.204 300 Y CA -0.362 57.701 58.100 -0.061 0.000 1.315 300 Y CB -0.360 38.076 38.460 -0.040 0.000 1.033 300 Y HN 0.311 nan 8.280 nan 0.000 0.509 301 L N 1.549 122.798 121.223 0.043 0.000 2.418 301 L HA -0.034 4.306 4.340 -0.001 0.000 0.274 301 L C 0.459 177.312 176.870 -0.028 0.000 1.135 301 L CA -0.203 54.637 54.840 -0.000 0.000 0.870 301 L CB 0.171 42.204 42.059 -0.044 0.000 1.154 301 L HN 0.176 nan 8.230 nan 0.000 0.462 302 D N 6.743 127.137 120.400 -0.010 0.000 2.752 302 D HA -0.094 4.546 4.640 -0.001 0.000 0.225 302 D C -1.459 174.820 176.300 -0.035 0.000 1.104 302 D CA -0.965 53.023 54.000 -0.019 0.000 0.832 302 D CB 1.198 42.001 40.800 0.004 0.000 1.161 302 D HN 0.268 nan 8.370 nan 0.000 0.505 303 P HA -0.142 nan 4.420 nan 0.000 0.218 303 P C 1.102 178.388 177.300 -0.024 0.000 1.147 303 P CA 1.070 64.144 63.100 -0.043 0.000 0.827 303 P CB 0.214 31.889 31.700 -0.042 0.000 0.778 304 S N -1.461 114.232 115.700 -0.012 0.000 2.515 304 S HA -0.006 4.464 4.470 -0.001 0.000 0.231 304 S C 1.643 176.236 174.600 -0.012 0.000 0.987 304 S CA 0.469 58.667 58.200 -0.003 0.000 0.936 304 S CB -0.554 62.651 63.200 0.008 0.000 0.766 304 S HN 0.064 nan 8.310 nan 0.000 0.528 305 L N 1.551 122.760 121.223 -0.024 0.000 2.095 305 L HA -0.009 4.330 4.340 -0.001 0.000 0.204 305 L C 2.660 179.502 176.870 -0.046 0.000 1.080 305 L CA 1.991 56.811 54.840 -0.034 0.000 0.759 305 L CB -1.744 40.290 42.059 -0.042 0.000 0.914 305 L HN 0.488 nan 8.230 nan 0.000 0.439 306 T N -4.336 110.182 114.554 -0.060 0.000 2.990 306 T HA -0.003 4.346 4.350 -0.001 0.000 0.249 306 T C 1.075 175.756 174.700 -0.031 0.000 1.039 306 T CA -0.302 61.749 62.100 -0.081 0.000 1.036 306 T CB 0.234 69.006 68.868 -0.160 0.000 0.994 306 T HN -0.022 nan 8.240 nan 0.000 0.489 307 K N 2.098 122.495 120.400 -0.004 0.000 2.504 307 K HA 0.231 4.550 4.320 -0.001 0.000 0.278 307 K C 0.507 177.137 176.600 0.051 0.000 1.025 307 K CA 0.764 57.075 56.287 0.041 0.000 1.093 307 K CB -0.311 32.205 32.500 0.028 0.000 0.873 307 K HN 0.595 nan 8.250 nan 0.000 0.483 308 A N 5.060 127.934 122.820 0.090 0.000 2.734 308 A HA -0.151 4.168 4.320 -0.001 0.000 0.296 308 A C -0.045 177.571 177.584 0.054 0.000 1.474 308 A CA 0.990 53.066 52.037 0.065 0.000 0.735 308 A CB -1.716 17.304 19.000 0.034 0.000 1.062 308 A HN 1.057 nan 8.150 nan 0.000 0.463 309 D N -1.882 118.564 120.400 0.076 0.000 2.708 309 D HA -0.224 4.415 4.640 -0.001 0.000 0.236 309 D C 0.700 177.008 176.300 0.013 0.000 1.146 309 D CA 1.517 55.542 54.000 0.042 0.000 0.662 309 D CB -1.289 39.533 40.800 0.037 0.000 1.059 309 D HN 0.869 nan 8.370 nan 0.000 0.428 310 N N -0.103 118.599 118.700 0.005 0.000 2.188 310 N HA -0.066 4.674 4.740 -0.001 0.000 0.184 310 N C 1.255 176.756 175.510 -0.016 0.000 1.018 310 N CA 0.911 53.959 53.050 -0.004 0.000 0.858 310 N CB 0.056 38.538 38.487 -0.009 0.000 0.989 310 N HN 0.419 nan 8.380 nan 0.000 0.426 311 L N 1.856 123.058 121.223 -0.035 0.000 2.978 311 L HA 0.268 4.608 4.340 -0.001 0.000 0.239 311 L C -0.138 176.700 176.870 -0.054 0.000 1.293 311 L CA -0.460 54.350 54.840 -0.050 0.000 1.085 311 L CB -0.447 41.563 42.059 -0.081 0.000 1.432 311 L HN 0.188 nan 8.230 nan 0.000 0.512 312 L N -1.632 119.570 121.223 -0.035 0.000 2.418 312 L HA 0.621 4.960 4.340 -0.001 0.000 0.274 312 L C 0.882 177.725 176.870 -0.045 0.000 1.135 312 L CA 0.371 55.189 54.840 -0.036 0.000 0.870 312 L CB 0.491 42.539 42.059 -0.018 0.000 1.154 312 L HN 0.394 nan 8.230 nan 0.000 0.462 313 G N 2.333 111.098 108.800 -0.058 0.000 2.279 313 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.223 313 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.223 313 G C 0.345 175.198 174.900 -0.079 0.000 1.015 313 G CA 0.134 45.196 45.100 -0.063 0.000 0.621 313 G HN 1.113 nan 8.290 nan 0.000 0.506 314 S N 0.706 116.355 115.700 -0.085 0.000 2.572 314 S HA 0.506 4.975 4.470 -0.001 0.000 0.267 314 S C 0.421 174.940 174.600 -0.135 0.000 1.361 314 S CA 0.375 58.515 58.200 -0.100 0.000 1.009 314 S CB 1.171 64.314 63.200 -0.095 0.000 0.888 314 S HN 1.757 nan 8.310 nan 0.000 0.553 315 I N -1.014 119.467 120.570 -0.149 0.000 2.465 315 I HA 0.607 4.776 4.170 -0.001 0.000 0.291 315 I C -1.190 174.818 176.117 -0.182 0.000 1.014 315 I CA -1.292 59.881 61.300 -0.211 0.000 1.093 315 I CB 1.230 39.039 38.000 -0.318 0.000 1.267 315 I HN 0.413 nan 8.210 nan 0.000 0.431 316 I N 4.437 124.888 120.570 -0.198 0.000 2.566 316 I HA 0.667 4.836 4.170 -0.001 0.000 0.303 316 I C 0.430 176.501 176.117 -0.076 0.000 0.983 316 I CA -0.305 60.870 61.300 -0.209 0.000 1.235 316 I CB 1.459 39.247 38.000 -0.354 0.000 1.386 316 I HN 0.879 nan 8.210 nan 0.000 0.494 317 T N 4.117 118.655 114.554 -0.025 0.000 2.775 317 T HA 0.476 4.826 4.350 -0.001 0.000 0.320 317 T C -0.777 174.047 174.700 0.207 0.000 1.597 317 T CA -0.684 61.576 62.100 0.267 0.000 1.022 317 T CB 0.695 69.659 68.868 0.159 0.000 1.485 317 T HN 0.340 nan 8.240 nan 0.000 0.494 318 L N 2.343 123.775 121.223 0.347 0.000 2.503 318 L HA 0.304 4.644 4.340 -0.001 0.000 0.287 318 L C 2.178 179.146 176.870 0.163 0.000 1.252 318 L CA 0.215 55.197 54.840 0.237 0.000 0.835 318 L CB 0.032 42.207 42.059 0.192 0.000 1.099 318 L HN 0.945 nan 8.230 nan 0.000 0.516 319 A N 1.419 124.348 122.820 0.181 0.000 1.898 319 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 319 A C 1.674 179.373 177.584 0.191 0.000 1.181 319 A CA 1.376 53.571 52.037 0.263 0.000 0.620 319 A CB -0.565 18.623 19.000 0.313 0.000 0.819 319 A HN 0.954 nan 8.150 nan 0.000 0.442 320 D N 0.697 121.173 120.400 0.127 0.000 2.403 320 D HA 0.185 4.825 4.640 -0.001 0.000 0.227 320 D C 0.691 177.045 176.300 0.091 0.000 0.995 320 D CA 0.658 54.713 54.000 0.092 0.000 0.928 320 D CB -0.751 40.088 40.800 0.064 0.000 0.887 320 D HN 0.417 nan 8.370 nan 0.000 0.529 321 A N 1.125 124.009 122.820 0.108 0.000 2.386 321 A HA 0.327 4.646 4.320 -0.001 0.000 0.248 321 A C 0.656 178.296 177.584 0.095 0.000 1.082 321 A CA -0.468 51.627 52.037 0.098 0.000 0.789 321 A CB 0.360 19.424 19.000 0.108 0.000 1.025 321 A HN 0.253 nan 8.150 nan 0.000 0.490 322 E N 2.129 122.381 120.200 0.087 0.000 2.751 322 E HA 0.387 4.737 4.350 -0.001 0.000 0.219 322 E C -1.477 175.174 176.600 0.086 0.000 1.060 322 E CA -0.501 55.946 56.400 0.080 0.000 0.893 322 E CB 0.032 29.770 29.700 0.064 0.000 1.300 322 E HN 0.129 nan 8.360 nan 0.000 0.433 323 V N 3.203 123.173 119.914 0.092 0.000 2.384 323 V HA 0.342 4.462 4.120 -0.001 0.000 0.287 323 V C -2.231 173.908 176.094 0.075 0.000 1.020 323 V CA -1.807 60.553 62.300 0.101 0.000 0.850 323 V CB 1.489 33.391 31.823 0.132 0.000 0.987 323 V HN 0.384 nan 8.190 nan 0.000 0.436 324 P HA 0.260 nan 4.420 nan 0.000 0.274 324 P C -0.446 176.872 177.300 0.031 0.000 1.470 324 P CA -0.232 62.895 63.100 0.046 0.000 1.001 324 P CB 0.510 32.229 31.700 0.032 0.000 1.332 325 V N 4.724 124.655 119.914 0.028 0.000 2.521 325 V HA 0.185 4.304 4.120 -0.001 0.000 0.286 325 V C 0.478 176.559 176.094 -0.022 0.000 1.034 325 V CA -0.067 62.215 62.300 -0.030 0.000 1.045 325 V CB -0.083 31.714 31.823 -0.043 0.000 0.974 325 V HN 0.304 nan 8.190 nan 0.000 0.480 326 L N 3.444 124.609 121.223 -0.098 0.000 2.386 326 L HA 0.454 4.794 4.340 -0.001 0.000 0.271 326 L C -0.132 176.665 176.870 -0.121 0.000 0.993 326 L CA -0.440 54.391 54.840 -0.015 0.000 0.819 326 L CB 2.176 44.237 42.059 0.004 0.000 1.294 326 L HN 0.638 nan 8.230 nan 0.000 0.414 327 W N -0.003 121.273 121.300 -0.039 0.000 2.812 327 W HA 0.179 4.838 4.660 -0.001 0.000 0.263 327 W C 0.857 177.359 176.519 -0.028 0.000 1.284 327 W CA -0.151 57.171 57.345 -0.039 0.000 1.430 327 W CB 0.201 29.649 29.460 -0.020 0.000 1.088 327 W HN 0.426 nan 8.180 nan 0.000 0.623 328 N N 0.842 119.651 118.700 0.182 0.000 2.471 328 N HA 0.616 5.355 4.740 -0.001 0.000 0.288 328 N C -1.135 174.397 175.510 0.036 0.000 1.220 328 N CA -0.634 52.471 53.050 0.090 0.000 0.893 328 N CB 2.618 41.151 38.487 0.076 0.000 1.256 328 N HN -0.216 nan 8.380 nan 0.000 0.534 329 I N -0.508 120.069 120.570 0.011 0.000 2.735 329 I HA 0.185 4.355 4.170 -0.001 0.000 0.287 329 I C -1.543 174.561 176.117 -0.021 0.000 1.452 329 I CA -0.530 60.763 61.300 -0.013 0.000 1.061 329 I CB 1.963 39.946 38.000 -0.028 0.000 1.383 329 I HN 0.390 nan 8.210 nan 0.000 0.425 330 R N 8.542 129.028 120.500 -0.024 0.000 2.230 330 R HA 0.536 4.875 4.340 -0.001 0.000 0.337 330 R C -0.727 175.554 176.300 -0.033 0.000 1.063 330 R CA -0.576 55.508 56.100 -0.027 0.000 0.935 330 R CB 0.468 30.756 30.300 -0.020 0.000 1.121 330 R HN 0.618 nan 8.270 nan 0.000 0.486 331 I N 1.650 122.198 120.570 -0.036 0.000 2.331 331 I HA 0.318 4.487 4.170 -0.001 0.000 0.292 331 I C 0.272 176.382 176.117 -0.012 0.000 0.998 331 I CA -0.921 60.361 61.300 -0.031 0.000 1.267 331 I CB 1.350 39.334 38.000 -0.027 0.000 1.386 331 I HN 0.051 nan 8.210 nan 0.000 0.476 332 K N 7.845 128.224 120.400 -0.035 0.000 2.262 332 K HA 0.164 4.483 4.320 -0.001 0.000 0.288 332 K C -1.219 175.309 176.600 -0.121 0.000 1.090 332 K CA -0.189 56.068 56.287 -0.051 0.000 0.918 332 K CB 0.125 32.570 32.500 -0.091 0.000 1.139 332 K HN 0.717 nan 8.250 nan 0.000 0.462 333 Y N 2.178 122.321 120.300 -0.262 0.000 2.361 333 Y HA 0.524 5.074 4.550 -0.001 0.000 0.332 333 Y C -0.528 175.129 175.900 -0.404 0.000 1.101 333 Y CA -1.157 56.735 58.100 -0.346 0.000 1.137 333 Y CB 1.201 39.543 38.460 -0.197 0.000 1.207 333 Y HN 0.355 nan 8.280 nan 0.000 0.463 334 N N 3.824 121.996 118.700 -0.879 0.000 2.372 334 N HA 0.338 5.078 4.740 -0.001 0.000 0.285 334 N C -1.969 173.253 175.510 -0.479 0.000 1.008 334 N CA -0.536 52.041 53.050 -0.788 0.000 0.880 334 N CB 1.724 39.781 38.487 -0.717 0.000 1.239 334 N HN 0.778 nan 8.380 nan 0.000 0.484 335 L N 2.695 123.696 121.223 -0.370 0.000 2.343 335 L HA 0.515 4.855 4.340 -0.001 0.000 0.275 335 L C -0.425 176.459 176.870 0.024 0.000 1.056 335 L CA -0.766 54.023 54.840 -0.085 0.000 0.804 335 L CB 1.153 43.191 42.059 -0.035 0.000 1.203 335 L HN 0.480 nan 8.230 nan 0.000 0.440 336 L N 2.423 123.706 121.223 0.100 0.000 2.439 336 L HA 0.186 4.525 4.340 -0.001 0.000 0.269 336 L C 1.095 178.015 176.870 0.083 0.000 1.179 336 L CA 0.424 55.334 54.840 0.118 0.000 0.828 336 L CB 0.722 42.868 42.059 0.144 0.000 1.106 336 L HN 0.740 nan 8.230 nan 0.000 0.467 337 E N 3.245 123.491 120.200 0.077 0.000 2.012 337 E HA -0.106 4.243 4.350 -0.001 0.000 0.197 337 E C -0.244 176.389 176.600 0.054 0.000 1.007 337 E CA 1.772 58.205 56.400 0.054 0.000 0.816 337 E CB -0.114 29.614 29.700 0.047 0.000 0.762 337 E HN 0.606 nan 8.360 nan 0.000 0.451 338 R N -0.607 119.931 120.500 0.063 0.000 2.626 338 R HA 0.564 4.903 4.340 -0.001 0.000 0.274 338 R C -0.860 175.483 176.300 0.071 0.000 1.031 338 R CA -0.822 55.313 56.100 0.058 0.000 0.898 338 R CB 1.280 31.606 30.300 0.043 0.000 1.222 338 R HN 0.041 nan 8.270 nan 0.000 0.455 339 V N -0.586 119.369 119.914 0.068 0.000 3.093 339 V HA 0.608 4.727 4.120 -0.001 0.000 0.320 339 V C 0.349 176.478 176.094 0.059 0.000 1.093 339 V CA -1.051 61.294 62.300 0.074 0.000 1.016 339 V CB 1.667 33.537 31.823 0.078 0.000 1.096 339 V HN 0.527 nan 8.190 nan 0.000 0.452 340 V N 1.736 121.685 119.914 0.058 0.000 2.655 340 V HA 0.570 4.690 4.120 -0.001 0.000 0.300 340 V C 1.098 177.211 176.094 0.031 0.000 1.044 340 V CA 1.037 63.362 62.300 0.042 0.000 1.095 340 V CB 0.293 32.139 31.823 0.037 0.000 0.952 340 V HN 1.297 nan 8.190 nan 0.000 0.485 341 G N 1.815 110.628 108.800 0.022 0.000 2.932 341 G HA2 0.622 4.582 3.960 -0.001 0.000 0.283 341 G HA3 0.622 4.582 3.960 -0.001 0.000 0.283 341 G C 0.577 175.481 174.900 0.007 0.000 1.336 341 G CA -0.033 45.076 45.100 0.015 0.000 1.056 341 G HN 0.863 nan 8.290 nan 0.000 0.522 342 A N -0.395 122.427 122.820 0.003 0.000 1.844 342 A HA 0.194 4.513 4.320 -0.001 0.000 0.212 342 A C 2.198 179.780 177.584 -0.003 0.000 1.221 342 A CA 1.282 53.318 52.037 -0.002 0.000 0.607 342 A CB -0.228 18.770 19.000 -0.004 0.000 0.878 342 A HN 0.400 nan 8.150 nan 0.000 0.451 343 K N -0.571 119.828 120.400 -0.002 0.000 2.168 343 K HA 0.224 4.543 4.320 -0.001 0.000 0.201 343 K C 0.513 177.113 176.600 -0.001 0.000 1.049 343 K CA 0.689 56.974 56.287 -0.002 0.000 0.974 343 K CB 0.068 32.567 32.500 -0.003 0.000 0.792 343 K HN 0.443 nan 8.250 nan 0.000 0.463 344 E N -0.325 119.876 120.200 0.002 0.000 2.458 344 E HA 0.244 4.594 4.350 -0.001 0.000 0.250 344 E C -0.647 175.958 176.600 0.009 0.000 0.883 344 E CA -1.048 55.355 56.400 0.004 0.000 0.868 344 E CB 0.697 30.399 29.700 0.004 0.000 1.593 344 E HN -0.151 nan 8.360 nan 0.000 0.410 345 M N 1.437 121.043 119.600 0.011 0.000 2.211 345 M HA 0.222 4.701 4.480 -0.001 0.000 0.356 345 M C -1.079 175.232 176.300 0.019 0.000 1.216 345 M CA -0.169 55.142 55.300 0.017 0.000 1.134 345 M CB 0.274 32.885 32.600 0.018 0.000 1.564 345 M HN 0.156 nan 8.290 nan 0.000 0.463 346 L N 4.703 125.941 121.223 0.025 0.000 2.296 346 L HA 0.453 4.793 4.340 -0.001 0.000 0.286 346 L C -0.420 176.469 176.870 0.033 0.000 1.023 346 L CA -0.666 54.190 54.840 0.026 0.000 0.812 346 L CB 1.314 43.389 42.059 0.027 0.000 1.223 346 L HN 0.648 nan 8.230 nan 0.000 0.421 347 K N 1.709 122.127 120.400 0.030 0.000 2.110 347 K HA 0.490 4.809 4.320 -0.001 0.000 0.263 347 K C -0.555 176.069 176.600 0.039 0.000 0.975 347 K CA -0.471 55.836 56.287 0.034 0.000 0.895 347 K CB 1.820 34.336 32.500 0.026 0.000 1.060 347 K HN 0.223 nan 8.250 nan 0.000 0.448 348 V N 3.374 123.317 119.914 0.047 0.000 2.461 348 V HA 0.121 4.240 4.120 -0.001 0.000 0.275 348 V C -0.330 175.795 176.094 0.052 0.000 1.047 348 V CA -0.679 61.654 62.300 0.056 0.000 0.955 348 V CB 0.779 32.646 31.823 0.073 0.000 0.988 348 V HN 0.858 nan 8.190 nan 0.000 0.471 349 D N 5.982 126.412 120.400 0.051 0.000 2.332 349 D HA 0.519 5.159 4.640 -0.001 0.000 0.252 349 D C -2.678 173.660 176.300 0.064 0.000 1.050 349 D CA -2.180 51.848 54.000 0.047 0.000 0.970 349 D CB 0.339 41.159 40.800 0.033 0.000 1.141 349 D HN 0.260 nan 8.370 nan 0.000 0.485 350 P HA 0.025 nan 4.420 nan 0.000 0.266 350 P C -0.131 177.210 177.300 0.067 0.000 1.193 350 P CA -0.167 62.986 63.100 0.088 0.000 0.770 350 P CB 0.306 32.044 31.700 0.065 0.000 0.836 351 I N 2.831 123.442 120.570 0.069 0.000 2.664 351 I HA -0.009 4.161 4.170 -0.001 0.000 0.284 351 I C 1.468 177.570 176.117 -0.025 0.000 1.154 351 I CA 0.471 61.762 61.300 -0.015 0.000 1.402 351 I CB -0.749 37.151 38.000 -0.166 0.000 1.395 351 I HN 0.438 nan 8.210 nan 0.000 0.545 352 R N 4.797 125.288 120.500 -0.014 0.000 2.734 352 R HA 0.349 4.688 4.340 -0.001 0.000 0.266 352 R C -0.136 176.149 176.300 -0.026 0.000 1.044 352 R CA -0.367 55.725 56.100 -0.013 0.000 1.128 352 R CB 0.683 30.979 30.300 -0.007 0.000 1.010 352 R HN 0.749 nan 8.270 nan 0.000 0.461 353 A N 2.485 125.293 122.820 -0.020 0.000 2.316 353 A HA 0.249 4.569 4.320 -0.001 0.000 0.284 353 A C 0.605 178.180 177.584 -0.014 0.000 1.115 353 A CA -0.032 51.992 52.037 -0.022 0.000 0.812 353 A CB 0.791 19.781 19.000 -0.017 0.000 1.064 353 A HN 0.937 nan 8.150 nan 0.000 0.489 354 K N -0.240 120.152 120.400 -0.013 0.000 3.596 354 K HA -0.216 4.104 4.320 -0.001 0.000 0.295 354 K C 0.375 176.974 176.600 -0.002 0.000 1.230 354 K CA 2.011 58.295 56.287 -0.005 0.000 1.029 354 K CB -1.841 30.658 32.500 -0.003 0.000 1.303 354 K HN 0.956 nan 8.250 nan 0.000 0.442 355 E N 0.347 120.542 120.200 -0.008 0.000 2.442 355 E HA 0.033 4.382 4.350 -0.001 0.000 0.260 355 E C -0.773 175.832 176.600 0.007 0.000 1.148 355 E CA 0.928 57.326 56.400 -0.004 0.000 0.976 355 E CB 0.454 30.148 29.700 -0.010 0.000 0.967 355 E HN 0.270 nan 8.360 nan 0.000 0.454 356 T N 3.391 117.956 114.554 0.018 0.000 2.771 356 T HA 0.477 4.827 4.350 -0.001 0.000 0.281 356 T C -0.814 173.937 174.700 0.083 0.000 0.982 356 T CA -0.624 61.505 62.100 0.049 0.000 0.978 356 T CB 0.643 69.542 68.868 0.052 0.000 0.930 356 T HN 0.215 nan 8.240 nan 0.000 0.447 357 L N 2.768 124.055 121.223 0.107 0.000 2.303 357 L HA 0.774 5.114 4.340 -0.001 0.000 0.256 357 L C -0.443 176.535 176.870 0.180 0.000 1.034 357 L CA -1.027 53.903 54.840 0.150 0.000 0.832 357 L CB 1.948 44.049 42.059 0.071 0.000 1.403 357 L HN 0.755 nan 8.230 nan 0.000 0.419 358 M N 0.667 120.370 119.600 0.172 0.000 2.457 358 M HA 0.762 5.241 4.480 -0.001 0.000 0.300 358 M C -1.855 174.447 176.300 0.004 0.000 1.141 358 M CA -0.576 54.749 55.300 0.041 0.000 0.901 358 M CB 2.063 34.593 32.600 -0.117 0.000 1.687 358 M HN 0.112 nan 8.290 nan 0.000 0.449 359 L N 1.167 122.379 121.223 -0.018 0.000 2.299 359 L HA 0.682 5.022 4.340 -0.001 0.000 0.268 359 L C -0.142 176.718 176.870 -0.016 0.000 1.012 359 L CA -0.682 54.157 54.840 -0.001 0.000 0.816 359 L CB 1.677 43.738 42.059 0.003 0.000 1.355 359 L HN 0.904 nan 8.230 nan 0.000 0.457 360 S N 0.037 115.747 115.700 0.017 0.000 2.520 360 S HA 0.564 5.034 4.470 -0.001 0.000 0.324 360 S C 0.109 174.737 174.600 0.046 0.000 1.069 360 S CA -0.457 57.756 58.200 0.022 0.000 1.121 360 S CB 1.135 64.360 63.200 0.042 0.000 0.971 360 S HN 0.283 nan 8.310 nan 0.000 0.463 361 V N 2.697 122.640 119.914 0.048 0.000 3.596 361 V HA 0.405 4.525 4.120 -0.001 0.000 0.288 361 V C 1.930 178.129 176.094 0.175 0.000 1.021 361 V CA -0.129 62.243 62.300 0.120 0.000 1.020 361 V CB 0.330 32.226 31.823 0.122 0.000 1.243 361 V HN 0.846 nan 8.190 nan 0.000 0.433 362 G N -0.365 108.644 108.800 0.349 0.000 2.418 362 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.217 362 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.217 362 G C 1.562 176.501 174.900 0.065 0.000 1.158 362 G CA 1.443 46.686 45.100 0.238 0.000 0.771 362 G HN 0.683 nan 8.290 nan 0.000 0.545 363 S N -1.147 114.565 115.700 0.020 0.000 2.663 363 S HA 0.255 4.725 4.470 -0.001 0.000 0.247 363 S C 1.019 175.603 174.600 -0.027 0.000 1.074 363 S CA 0.359 58.545 58.200 -0.023 0.000 0.955 363 S CB 0.126 63.286 63.200 -0.067 0.000 0.901 363 S HN 0.242 nan 8.310 nan 0.000 0.505 364 S N 2.359 118.047 115.700 -0.020 0.000 2.576 364 S HA 0.363 4.833 4.470 -0.001 0.000 0.276 364 S C 0.206 174.772 174.600 -0.056 0.000 1.339 364 S CA 0.075 58.248 58.200 -0.045 0.000 1.039 364 S CB 1.162 64.331 63.200 -0.052 0.000 0.902 364 S HN 0.588 nan 8.310 nan 0.000 0.516 365 T N -0.726 113.776 114.554 -0.087 0.000 3.466 365 T HA 0.368 4.717 4.350 -0.001 0.000 0.297 365 T C -0.107 174.506 174.700 -0.145 0.000 1.640 365 T CA -0.703 61.321 62.100 -0.128 0.000 1.631 365 T CB -0.389 68.377 68.868 -0.169 0.000 0.928 365 T HN 0.421 nan 8.240 nan 0.000 0.688 366 T N 3.731 118.216 114.554 -0.114 0.000 2.882 366 T HA 0.675 5.025 4.350 -0.001 0.000 0.287 366 T C 0.359 175.015 174.700 -0.074 0.000 1.014 366 T CA -0.768 61.273 62.100 -0.099 0.000 1.049 366 T CB 0.803 69.600 68.868 -0.118 0.000 1.001 366 T HN 0.741 nan 8.240 nan 0.000 0.525 367 L N -1.299 119.912 121.223 -0.020 0.000 2.309 367 L HA 1.057 5.396 4.340 -0.001 0.000 0.261 367 L C -0.068 176.839 176.870 0.061 0.000 1.021 367 L CA -1.058 53.810 54.840 0.047 0.000 0.823 367 L CB 1.935 44.082 42.059 0.148 0.000 1.366 367 L HN 0.811 nan 8.230 nan 0.000 0.423 368 G N 0.189 109.035 108.800 0.077 0.000 2.548 368 G HA2 0.523 4.482 3.960 -0.001 0.000 0.301 368 G HA3 0.523 4.482 3.960 -0.001 0.000 0.301 368 G C -1.841 173.096 174.900 0.061 0.000 1.349 368 G CA -0.876 44.265 45.100 0.068 0.000 0.792 368 G HN 0.605 nan 8.290 nan 0.000 0.481 369 I N 0.966 121.566 120.570 0.050 0.000 2.359 369 I HA 0.310 4.480 4.170 -0.001 0.000 0.294 369 I C 0.411 176.536 176.117 0.013 0.000 0.987 369 I CA -0.836 60.484 61.300 0.033 0.000 1.225 369 I CB 1.773 39.793 38.000 0.033 0.000 1.366 369 I HN 0.122 nan 8.210 nan 0.000 0.466 370 V N 5.726 125.638 119.914 -0.004 0.000 2.843 370 V HA 0.055 4.174 4.120 -0.001 0.000 0.305 370 V C 1.102 177.183 176.094 -0.022 0.000 1.065 370 V CA 0.534 62.817 62.300 -0.029 0.000 1.116 370 V CB 1.099 32.891 31.823 -0.051 0.000 0.968 370 V HN 1.017 nan 8.190 nan 0.000 0.487 371 T N -0.280 114.256 114.554 -0.029 0.000 3.272 371 T HA 0.189 4.538 4.350 -0.001 0.000 0.247 371 T C 0.655 175.338 174.700 -0.027 0.000 0.990 371 T CA 0.148 62.236 62.100 -0.020 0.000 1.213 371 T CB 0.336 69.198 68.868 -0.010 0.000 1.124 371 T HN 0.498 nan 8.240 nan 0.000 0.401 372 S N 0.330 116.008 115.700 -0.037 0.000 2.621 372 S HA 0.777 5.247 4.470 -0.001 0.000 0.302 372 S C -1.319 173.246 174.600 -0.058 0.000 1.093 372 S CA -0.598 57.581 58.200 -0.036 0.000 1.017 372 S CB 2.038 65.223 63.200 -0.025 0.000 1.077 372 S HN 0.659 nan 8.310 nan 0.000 0.517 373 V N 2.997 122.887 119.914 -0.041 0.000 2.707 373 V HA 0.455 4.575 4.120 -0.001 0.000 0.271 373 V C -1.906 174.191 176.094 0.005 0.000 1.013 373 V CA -0.373 61.902 62.300 -0.041 0.000 0.908 373 V CB 0.794 32.583 31.823 -0.057 0.000 1.051 373 V HN 0.842 nan 8.190 nan 0.000 0.476 374 K N 5.876 126.291 120.400 0.025 0.000 2.502 374 K HA 0.594 4.914 4.320 -0.001 0.000 0.254 374 K C 0.034 176.669 176.600 0.058 0.000 0.947 374 K CA -0.765 55.541 56.287 0.032 0.000 0.834 374 K CB 1.875 34.385 32.500 0.016 0.000 1.112 374 K HN 0.622 nan 8.250 nan 0.000 0.427 375 K N 1.175 121.609 120.400 0.058 0.000 1.791 375 K HA -0.244 4.076 4.320 -0.001 0.000 0.140 375 K C 0.135 176.794 176.600 0.098 0.000 1.312 375 K CA 1.990 58.305 56.287 0.048 0.000 0.382 375 K CB -0.870 31.639 32.500 0.015 0.000 0.635 375 K HN 0.792 nan 8.250 nan 0.000 0.838 376 D N 2.221 122.639 120.400 0.028 0.000 2.328 376 D HA 0.100 4.739 4.640 -0.001 0.000 0.226 376 D C -0.131 176.283 176.300 0.191 0.000 1.066 376 D CA 0.530 54.502 54.000 -0.047 0.000 0.861 376 D CB 0.154 40.847 40.800 -0.179 0.000 0.912 376 D HN 0.194 nan 8.370 nan 0.000 0.521 377 E N 0.340 120.659 120.200 0.198 0.000 2.183 377 E HA 0.532 4.881 4.350 -0.001 0.000 0.271 377 E C -0.021 176.605 176.600 0.044 0.000 0.919 377 E CA -0.669 55.807 56.400 0.128 0.000 0.781 377 E CB 2.413 32.137 29.700 0.039 0.000 1.140 377 E HN 0.123 nan 8.360 nan 0.000 0.402 378 I N -1.591 118.945 120.570 -0.056 0.000 3.074 378 I HA 0.581 4.751 4.170 -0.001 0.000 0.310 378 I C -1.003 175.057 176.117 -0.096 0.000 1.153 378 I CA -0.950 60.257 61.300 -0.156 0.000 0.993 378 I CB 2.428 40.198 38.000 -0.384 0.000 1.237 378 I HN 0.342 nan 8.210 nan 0.000 0.443 379 E N 2.919 123.070 120.200 -0.083 0.000 2.272 379 E HA 0.649 4.999 4.350 -0.001 0.000 0.269 379 E C -1.391 175.185 176.600 -0.041 0.000 0.877 379 E CA -0.939 55.432 56.400 -0.048 0.000 0.755 379 E CB 3.205 32.888 29.700 -0.028 0.000 1.192 379 E HN 0.650 nan 8.360 nan 0.000 0.422 380 V N -0.754 119.146 119.914 -0.023 0.000 2.971 380 V HA 0.517 4.637 4.120 -0.001 0.000 0.309 380 V C -0.658 175.449 176.094 0.023 0.000 1.130 380 V CA -0.966 61.329 62.300 -0.007 0.000 0.964 380 V CB 2.188 34.001 31.823 -0.017 0.000 1.029 380 V HN 0.585 nan 8.190 nan 0.000 0.427 381 E N 3.421 123.646 120.200 0.041 0.000 2.115 381 E HA 0.502 4.851 4.350 -0.001 0.000 0.282 381 E C -0.766 175.890 176.600 0.093 0.000 0.987 381 E CA -0.257 56.192 56.400 0.082 0.000 0.797 381 E CB 1.605 31.354 29.700 0.081 0.000 1.086 381 E HN 0.695 nan 8.360 nan 0.000 0.397 382 L N 2.763 124.049 121.223 0.105 0.000 2.421 382 L HA 0.299 4.639 4.340 -0.001 0.000 0.263 382 L C 1.521 178.461 176.870 0.117 0.000 1.122 382 L CA -0.666 54.207 54.840 0.055 0.000 0.804 382 L CB 0.463 42.491 42.059 -0.051 0.000 1.150 382 L HN 0.231 nan 8.230 nan 0.000 0.457 383 R N 0.312 120.849 120.500 0.062 0.000 2.200 383 R HA 0.101 4.440 4.340 -0.001 0.000 0.208 383 R C -0.151 176.170 176.300 0.035 0.000 1.033 383 R CA 0.607 56.778 56.100 0.118 0.000 1.000 383 R CB -0.144 30.213 30.300 0.096 0.000 0.906 383 R HN 0.479 nan 8.270 nan 0.000 0.462 384 R N -1.161 119.188 120.500 -0.251 0.000 2.808 384 R HA 0.436 4.776 4.340 -0.001 0.000 0.272 384 R C -2.738 172.941 176.300 -1.035 0.000 0.995 384 R CA -2.203 53.456 56.100 -0.735 0.000 0.917 384 R CB 1.152 31.145 30.300 -0.511 0.000 1.217 384 R HN -0.182 nan 8.270 nan 0.000 0.471 385 P HA 0.093 nan 4.420 nan 0.000 0.272 385 P C -1.010 175.917 177.300 -0.621 0.000 1.223 385 P CA -0.439 61.933 63.100 -1.213 0.000 0.784 385 P CB 0.789 31.745 31.700 -1.239 0.000 0.923 386 V N 1.764 121.457 119.914 -0.369 0.000 2.581 386 V HA 0.697 4.817 4.120 -0.001 0.000 0.303 386 V C -0.507 175.528 176.094 -0.098 0.000 1.041 386 V CA -0.985 61.199 62.300 -0.192 0.000 0.907 386 V CB 1.247 32.996 31.823 -0.123 0.000 0.994 386 V HN 0.666 nan 8.190 nan 0.000 0.442 387 A N 5.898 128.721 122.820 0.005 0.000 2.354 387 A HA 0.645 4.965 4.320 -0.001 0.000 0.281 387 A C -0.514 177.203 177.584 0.221 0.000 1.174 387 A CA -0.285 51.826 52.037 0.124 0.000 0.828 387 A CB 0.633 19.733 19.000 0.168 0.000 1.099 387 A HN 1.050 nan 8.150 nan 0.000 0.516 388 V N 4.469 124.444 119.914 0.102 0.000 2.266 388 V HA 0.123 4.242 4.120 -0.001 0.000 0.271 388 V C 0.562 176.648 176.094 -0.014 0.000 1.032 388 V CA -0.500 61.740 62.300 -0.099 0.000 0.806 388 V CB -0.198 31.535 31.823 -0.150 0.000 1.052 388 V HN 1.169 nan 8.190 nan 0.000 0.449 389 W N 2.957 124.253 121.300 -0.007 0.000 2.443 389 W HA 0.231 4.890 4.660 -0.001 0.000 0.296 389 W C 1.008 177.530 176.519 0.005 0.000 1.202 389 W CA 0.620 57.965 57.345 0.001 0.000 1.312 389 W CB -0.270 29.192 29.460 0.004 0.000 1.120 389 W HN 0.460 nan 8.180 nan 0.000 0.536 390 S N 0.497 115.911 115.700 -0.478 0.000 2.718 390 S HA 0.219 4.689 4.470 -0.001 0.000 0.300 390 S C 1.011 175.449 174.600 -0.270 0.000 1.117 390 S CA -0.463 57.581 58.200 -0.260 0.000 1.002 390 S CB 1.068 64.141 63.200 -0.212 0.000 1.092 390 S HN 0.196 nan 8.310 nan 0.000 0.542 391 N N 2.369 120.982 118.700 -0.145 0.000 1.997 391 N HA -0.096 4.644 4.740 -0.001 0.000 0.198 391 N C -0.050 175.373 175.510 -0.145 0.000 1.063 391 N CA 1.608 54.589 53.050 -0.115 0.000 0.860 391 N CB -1.064 37.386 38.487 -0.062 0.000 1.063 391 N HN 0.707 nan 8.380 nan 0.000 0.424 392 N N 0.259 118.887 118.700 -0.120 0.000 2.411 392 N HA 0.149 4.889 4.740 -0.001 0.000 0.259 392 N C -0.925 174.486 175.510 -0.166 0.000 1.103 392 N CA -0.247 52.743 53.050 -0.100 0.000 0.954 392 N CB 0.909 39.377 38.487 -0.032 0.000 1.085 392 N HN 0.243 nan 8.380 nan 0.000 0.485 393 I N 2.642 123.100 120.570 -0.187 0.000 2.405 393 I HA 0.179 4.348 4.170 -0.001 0.000 0.280 393 I C 0.427 176.508 176.117 -0.060 0.000 1.027 393 I CA -0.511 60.646 61.300 -0.239 0.000 1.161 393 I CB 0.948 38.680 38.000 -0.446 0.000 1.300 393 I HN 0.474 nan 8.210 nan 0.000 0.463 394 R N 3.780 124.296 120.500 0.026 0.000 2.446 394 R HA 0.132 4.472 4.340 -0.001 0.000 0.314 394 R C -0.215 176.164 176.300 0.130 0.000 1.003 394 R CA 0.511 56.698 56.100 0.146 0.000 1.018 394 R CB 0.410 30.784 30.300 0.123 0.000 0.945 394 R HN 0.622 nan 8.270 nan 0.000 0.419 395 T N 3.019 117.671 114.554 0.163 0.000 2.888 395 T HA 0.351 4.700 4.350 -0.001 0.000 0.284 395 T C -0.884 173.926 174.700 0.184 0.000 1.017 395 T CA -0.574 61.600 62.100 0.123 0.000 1.022 395 T CB 1.314 70.219 68.868 0.061 0.000 1.013 395 T HN 0.293 nan 8.240 nan 0.000 0.465 396 V N 6.429 126.427 119.914 0.141 0.000 2.318 396 V HA 0.346 4.466 4.120 -0.001 0.000 0.271 396 V C 0.110 176.281 176.094 0.127 0.000 1.030 396 V CA -0.916 61.482 62.300 0.163 0.000 0.844 396 V CB 0.730 32.626 31.823 0.123 0.000 1.015 396 V HN 0.711 nan 8.190 nan 0.000 0.460 397 I N 4.345 125.006 120.570 0.151 0.000 2.587 397 I HA 0.182 4.352 4.170 -0.001 0.000 0.284 397 I C 0.637 176.835 176.117 0.136 0.000 1.134 397 I CA 0.747 62.121 61.300 0.123 0.000 1.410 397 I CB 0.204 38.289 38.000 0.141 0.000 1.392 397 I HN 0.501 nan 8.210 nan 0.000 0.545 398 S N 7.445 123.224 115.700 0.131 0.000 2.478 398 S HA 0.566 5.036 4.470 -0.001 0.000 0.312 398 S C 0.002 174.766 174.600 0.273 0.000 1.094 398 S CA -0.809 57.504 58.200 0.189 0.000 1.081 398 S CB 2.431 65.715 63.200 0.140 0.000 1.007 398 S HN 0.590 nan 8.310 nan 0.000 0.475 399 R N 1.634 122.279 120.500 0.243 0.000 2.787 399 R HA 0.338 4.678 4.340 -0.001 0.000 0.271 399 R C -0.684 175.702 176.300 0.143 0.000 0.993 399 R CA -0.606 55.602 56.100 0.180 0.000 0.993 399 R CB 0.787 31.149 30.300 0.103 0.000 1.155 399 R HN 0.604 nan 8.270 nan 0.000 0.486 400 Q N 3.444 123.218 119.800 -0.044 0.000 3.135 400 Q HA 0.184 4.524 4.340 -0.001 0.000 0.344 400 Q C -0.204 175.729 176.000 -0.111 0.000 1.321 400 Q CA -0.173 55.503 55.803 -0.212 0.000 1.050 400 Q CB 0.359 28.765 28.738 -0.553 0.000 1.498 400 Q HN 0.507 nan 8.270 nan 0.000 0.503 401 I N 0.521 121.075 120.570 -0.027 0.000 2.588 401 I HA 0.173 4.343 4.170 -0.001 0.000 0.283 401 I C 0.747 176.849 176.117 -0.024 0.000 1.119 401 I CA 0.488 61.779 61.300 -0.015 0.000 1.419 401 I CB 0.395 38.405 38.000 0.018 0.000 1.394 401 I HN 0.701 nan 8.210 nan 0.000 0.562 402 A N 5.127 127.929 122.820 -0.030 0.000 5.382 402 A HA -0.252 4.068 4.320 -0.001 0.000 0.307 402 A C 0.806 178.362 177.584 -0.048 0.000 1.937 402 A CA 0.746 52.766 52.037 -0.030 0.000 0.715 402 A CB -2.293 16.700 19.000 -0.013 0.000 1.293 402 A HN 1.325 nan 8.150 nan 0.000 0.374 403 G N -1.064 107.716 108.800 -0.033 0.000 2.351 403 G HA2 0.521 4.480 3.960 -0.001 0.000 0.287 403 G HA3 0.521 4.480 3.960 -0.001 0.000 0.287 403 G C 0.526 175.401 174.900 -0.042 0.000 1.159 403 G CA 0.980 46.057 45.100 -0.038 0.000 0.929 403 G HN 1.157 nan 8.290 nan 0.000 0.435 404 R N 0.261 120.696 120.500 -0.108 0.000 3.596 404 R HA -0.172 4.168 4.340 -0.001 0.000 0.573 404 R C 0.689 176.910 176.300 -0.131 0.000 0.241 404 R CA 0.674 56.672 56.100 -0.169 0.000 1.773 404 R CB -0.896 29.430 30.300 0.043 0.000 0.930 404 R HN 0.659 nan 8.270 nan 0.000 0.597 405 W N 0.641 121.956 121.300 0.024 0.000 1.673 405 W HA 0.293 4.953 4.660 0.001 0.000 0.369 405 W C 0.827 177.365 176.519 0.031 0.000 1.661 405 W CA 0.069 57.432 57.345 0.029 0.000 1.821 405 W CB 0.019 29.498 29.460 0.032 0.000 1.427 405 W HN 0.444 nan 8.180 nan 0.000 0.755 406 R N 0.492 121.186 120.500 0.324 0.000 5.523 406 R HA 0.058 4.397 4.340 -0.001 0.000 0.269 406 R C -0.716 175.693 176.300 0.181 0.000 0.936 406 R CA -0.318 55.897 56.100 0.191 0.000 1.517 406 R CB -0.681 29.695 30.300 0.126 0.000 1.223 406 R HN 0.466 nan 8.270 nan 0.000 0.672 407 M N 3.833 123.526 119.600 0.156 0.000 2.260 407 M HA 0.211 4.690 4.480 -0.001 0.000 0.348 407 M C -0.318 176.071 176.300 0.148 0.000 1.342 407 M CA 0.471 55.861 55.300 0.150 0.000 1.040 407 M CB 0.501 33.182 32.600 0.135 0.000 1.810 407 M HN 0.579 nan 8.290 nan 0.000 0.453 408 I N 2.212 122.875 120.570 0.155 0.000 4.181 408 I HA 0.500 4.669 4.170 -0.001 0.000 0.331 408 I C 0.856 177.073 176.117 0.167 0.000 1.312 408 I CA 0.353 61.742 61.300 0.148 0.000 1.146 408 I CB 0.812 38.893 38.000 0.136 0.000 1.074 408 I HN 1.040 nan 8.210 nan 0.000 0.402 409 G N -1.094 107.823 108.800 0.194 0.000 2.348 409 G HA2 0.325 4.284 3.960 -0.001 0.000 0.296 409 G HA3 0.325 4.284 3.960 -0.001 0.000 0.296 409 G C -1.853 173.231 174.900 0.306 0.000 1.258 409 G CA -0.248 44.989 45.100 0.229 0.000 0.868 409 G HN 0.052 nan 8.290 nan 0.000 0.488 410 W N -0.475 120.873 121.300 0.079 0.000 3.505 410 W HA 0.862 5.522 4.660 -0.001 0.000 0.338 410 W C 0.013 176.580 176.519 0.081 0.000 1.159 410 W CA -0.696 56.687 57.345 0.063 0.000 0.981 410 W CB 0.949 30.425 29.460 0.027 0.000 1.575 410 W HN 1.864 nan 8.180 nan 0.000 0.608 411 G N -0.236 108.555 108.800 -0.014 0.000 2.322 411 G HA2 0.453 4.413 3.960 -0.001 0.000 0.295 411 G HA3 0.453 4.413 3.960 -0.001 0.000 0.295 411 G C -2.654 172.247 174.900 0.002 0.000 1.369 411 G CA -1.156 43.726 45.100 -0.363 0.000 0.821 411 G HN 0.564 nan 8.290 nan 0.000 0.536 412 L N 0.676 121.855 121.223 -0.072 0.000 2.381 412 L HA 0.434 4.774 4.340 -0.001 0.000 0.274 412 L C 0.098 176.951 176.870 -0.029 0.000 0.988 412 L CA -1.130 53.724 54.840 0.023 0.000 0.824 412 L CB 2.218 44.307 42.059 0.049 0.000 1.263 412 L HN 0.335 nan 8.230 nan 0.000 0.410 413 V N 2.786 122.675 119.914 -0.042 0.000 2.304 413 V HA -0.044 4.075 4.120 -0.001 0.000 0.239 413 V C 0.685 176.736 176.094 -0.072 0.000 1.201 413 V CA -0.274 61.987 62.300 -0.065 0.000 1.254 413 V CB -0.979 30.787 31.823 -0.095 0.000 1.335 413 V HN 0.756 nan 8.190 nan 0.000 0.491 414 E N 4.185 124.354 120.200 -0.052 0.000 2.299 414 E HA 0.381 4.731 4.350 -0.001 0.000 0.272 414 E C -0.275 176.299 176.600 -0.043 0.000 1.043 414 E CA -0.648 55.725 56.400 -0.046 0.000 0.895 414 E CB 0.858 30.538 29.700 -0.034 0.000 1.011 414 E HN 0.581 nan 8.360 nan 0.000 0.432 415 I N 0.000 120.542 120.570 -0.047 0.000 2.984 415 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 415 I CA 0.000 61.278 61.300 -0.037 0.000 1.566 415 I CB 0.000 37.972 38.000 -0.047 0.000 1.214 415 I HN 0.000 nan 8.210 nan 0.000 0.494